Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153723/Gau-11368.inp" -scrdir="/scratch/webmo-13362/153723/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11369. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C13H20Si 72 steps trans ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 4 D2 0 H 5 B5 3 A4 4 D3 0 H 5 B6 3 A5 6 D4 0 H 5 B7 3 A6 6 D5 0 Si 3 B8 2 A7 4 D6 0 C 9 B9 3 A8 8 D7 0 H 10 B10 9 A9 8 D8 0 H 10 B11 9 A10 11 D9 0 H 10 B12 9 A11 11 D10 0 C 9 B13 3 A12 10 D11 0 H 14 B14 9 A13 13 D12 0 H 14 B15 9 A14 15 D13 0 H 14 B16 9 A15 15 D14 0 C 9 B17 3 A16 10 D15 0 C 18 B18 9 A17 17 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 9 A21 19 D20 0 H 23 B23 18 A22 22 D21 0 H 22 B24 21 A23 23 D22 0 H 21 B25 20 A24 22 D23 0 H 20 B26 19 A25 21 D24 0 H 19 B27 18 A26 20 D25 0 C 1 B28 2 A27 28 D26 0 H 29 B29 1 A28 28 D27 0 H 29 B30 1 A29 30 D28 0 H 29 B31 1 A30 30 D29 0 H 1 B32 2 A31 29 D30 0 H 2 B33 1 A32 3 D31 0 Variables: B1 1.34136 B2 1.50574 B3 1.09904 B4 1.54485 B5 1.09689 B6 1.09568 B7 1.09743 B8 1.92548 B9 1.89485 B10 1.09644 B11 1.09633 B12 1.0963 B13 1.89293 B14 1.09619 B15 1.09654 B16 1.09581 B17 1.89662 B18 1.40845 B19 1.39513 B20 1.39666 B21 1.39513 B22 1.40653 B23 1.08748 B24 1.08732 B25 1.08708 B26 1.08731 B27 1.08888 B28 1.50347 B29 1.09845 B30 1.0989 B31 1.09378 B32 1.09084 B33 1.09239 A1 128.84857 A2 109.5744 A3 111.10863 A4 110.94181 A5 111.50657 A6 111.25257 A7 110.31625 A8 110.39344 A9 111.13256 A10 110.66923 A11 112.38062 A12 108.9083 A13 111.16158 A14 111.78509 A15 110.56759 A16 108.80008 A17 120.6978 A18 121.59848 A19 119.96574 A20 119.61687 A21 122.05066 A22 119.7327 A23 120.07253 A24 120.16547 A25 119.97156 A26 119.82617 A27 127.95931 A28 110.7299 A29 111.10757 A30 112.84354 A31 117.23158 A32 116.70622 D1 0. D2 -119.94152 D3 -59.99722 D4 120.57974 D5 -119.21724 D6 114.84121 D7 -38.05246 D8 153.25747 D9 119.17866 D10 -120.65797 D11 -120.45481 D12 57.45856 D13 120.14041 D14 -120.16992 D15 120.30319 D16 -49.71882 D17 160.28839 D18 -0.07692 D19 0.02929 D20 -179.33868 D21 179.87056 D22 -179.96093 D23 -179.95748 D24 -179.89447 D25 -179.84958 D26 -157.69618 D27 24.10133 D28 118.09346 D29 -120.89548 D30 -179.73697 D31 -177.97776 The following ModRedundant input section has been read: D 1 2 3 4 S 72 5.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,29) 1.5035 estimate D2E/DX2 ! ! R3 R(1,33) 1.0908 estimate D2E/DX2 ! ! R4 R(2,3) 1.5057 estimate D2E/DX2 ! ! R5 R(2,34) 1.0924 estimate D2E/DX2 ! ! R6 R(3,4) 1.099 estimate D2E/DX2 ! ! R7 R(3,5) 1.5449 estimate D2E/DX2 ! ! R8 R(3,9) 1.9255 estimate D2E/DX2 ! ! R9 R(5,6) 1.0969 estimate D2E/DX2 ! ! R10 R(5,7) 1.0957 estimate D2E/DX2 ! ! R11 R(5,8) 1.0974 estimate D2E/DX2 ! ! R12 R(9,10) 1.8948 estimate D2E/DX2 ! ! R13 R(9,14) 1.8929 estimate D2E/DX2 ! ! R14 R(9,18) 1.8966 estimate D2E/DX2 ! ! R15 R(10,11) 1.0964 estimate D2E/DX2 ! ! R16 R(10,12) 1.0963 estimate D2E/DX2 ! ! R17 R(10,13) 1.0963 estimate D2E/DX2 ! ! R18 R(14,15) 1.0962 estimate D2E/DX2 ! ! R19 R(14,16) 1.0965 estimate D2E/DX2 ! ! R20 R(14,17) 1.0958 estimate D2E/DX2 ! ! R21 R(18,19) 1.4085 estimate D2E/DX2 ! ! R22 R(18,23) 1.4065 estimate D2E/DX2 ! ! R23 R(19,20) 1.3951 estimate D2E/DX2 ! ! R24 R(19,28) 1.0889 estimate D2E/DX2 ! ! R25 R(20,21) 1.3967 estimate D2E/DX2 ! ! R26 R(20,27) 1.0873 estimate D2E/DX2 ! ! R27 R(21,22) 1.3951 estimate D2E/DX2 ! ! R28 R(21,26) 1.0871 estimate D2E/DX2 ! ! R29 R(22,23) 1.3968 estimate D2E/DX2 ! ! R30 R(22,25) 1.0873 estimate D2E/DX2 ! ! R31 R(23,24) 1.0875 estimate D2E/DX2 ! ! R32 R(29,30) 1.0984 estimate D2E/DX2 ! ! R33 R(29,31) 1.0989 estimate D2E/DX2 ! ! R34 R(29,32) 1.0938 estimate D2E/DX2 ! ! A1 A(2,1,29) 127.9593 estimate D2E/DX2 ! ! A2 A(2,1,33) 117.2316 estimate D2E/DX2 ! ! A3 A(29,1,33) 114.8086 estimate D2E/DX2 ! ! A4 A(1,2,3) 128.8486 estimate D2E/DX2 ! ! A5 A(1,2,34) 116.7062 estimate D2E/DX2 ! ! A6 A(3,2,34) 114.4179 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.5744 estimate D2E/DX2 ! ! A8 A(2,3,5) 111.1086 estimate D2E/DX2 ! ! A9 A(2,3,9) 110.3162 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.5455 estimate D2E/DX2 ! ! A11 A(4,3,9) 104.7664 estimate D2E/DX2 ! ! A12 A(5,3,9) 112.3012 estimate D2E/DX2 ! ! A13 A(3,5,6) 110.9418 estimate D2E/DX2 ! ! A14 A(3,5,7) 111.5066 estimate D2E/DX2 ! ! A15 A(3,5,8) 111.2526 estimate D2E/DX2 ! ! A16 A(6,5,7) 108.1206 estimate D2E/DX2 ! ! A17 A(6,5,8) 107.1766 estimate D2E/DX2 ! ! A18 A(7,5,8) 107.6572 estimate D2E/DX2 ! ! A19 A(3,9,10) 110.3934 estimate D2E/DX2 ! ! A20 A(3,9,14) 108.9083 estimate D2E/DX2 ! ! A21 A(3,9,18) 108.8001 estimate D2E/DX2 ! ! A22 A(10,9,14) 109.6657 estimate D2E/DX2 ! ! A23 A(10,9,18) 109.598 estimate D2E/DX2 ! ! A24 A(14,9,18) 109.4541 estimate D2E/DX2 ! ! A25 A(9,10,11) 111.1326 estimate D2E/DX2 ! ! A26 A(9,10,12) 110.6692 estimate D2E/DX2 ! ! A27 A(9,10,13) 112.3806 estimate D2E/DX2 ! ! A28 A(11,10,12) 107.3508 estimate D2E/DX2 ! ! A29 A(11,10,13) 107.609 estimate D2E/DX2 ! ! A30 A(12,10,13) 107.4766 estimate D2E/DX2 ! ! A31 A(9,14,15) 111.1616 estimate D2E/DX2 ! ! A32 A(9,14,16) 111.7851 estimate D2E/DX2 ! ! A33 A(9,14,17) 110.5676 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.5082 estimate D2E/DX2 ! ! A35 A(15,14,17) 108.1785 estimate D2E/DX2 ! ! A36 A(16,14,17) 107.4715 estimate D2E/DX2 ! ! A37 A(9,18,19) 120.6978 estimate D2E/DX2 ! ! A38 A(9,18,23) 122.0507 estimate D2E/DX2 ! ! A39 A(19,18,23) 117.2484 estimate D2E/DX2 ! ! A40 A(18,19,20) 121.5985 estimate D2E/DX2 ! ! A41 A(18,19,28) 119.8262 estimate D2E/DX2 ! ! A42 A(20,19,28) 118.5752 estimate D2E/DX2 ! ! A43 A(19,20,21) 119.9657 estimate D2E/DX2 ! ! A44 A(19,20,27) 119.9716 estimate D2E/DX2 ! ! A45 A(21,20,27) 120.0626 estimate D2E/DX2 ! ! A46 A(20,21,22) 119.6169 estimate D2E/DX2 ! ! A47 A(20,21,26) 120.1655 estimate D2E/DX2 ! ! A48 A(22,21,26) 120.2176 estimate D2E/DX2 ! ! A49 A(21,22,23) 120.0181 estimate D2E/DX2 ! ! A50 A(21,22,25) 120.0725 estimate D2E/DX2 ! ! A51 A(23,22,25) 119.9094 estimate D2E/DX2 ! ! A52 A(18,23,22) 121.5523 estimate D2E/DX2 ! ! A53 A(18,23,24) 119.7327 estimate D2E/DX2 ! ! A54 A(22,23,24) 118.7148 estimate D2E/DX2 ! ! A55 A(1,29,30) 110.7299 estimate D2E/DX2 ! ! A56 A(1,29,31) 111.1076 estimate D2E/DX2 ! ! A57 A(1,29,32) 112.8435 estimate D2E/DX2 ! ! A58 A(30,29,31) 106.4635 estimate D2E/DX2 ! ! A59 A(30,29,32) 107.7673 estimate D2E/DX2 ! ! A60 A(31,29,32) 107.646 estimate D2E/DX2 ! ! D1 D(29,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(29,1,2,34) 2.0222 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 0.263 estimate D2E/DX2 ! ! D4 D(33,1,2,34) -177.7148 estimate D2E/DX2 ! ! D5 D(2,1,29,30) 125.3322 estimate D2E/DX2 ! ! D6 D(2,1,29,31) -116.5743 estimate D2E/DX2 ! ! D7 D(2,1,29,32) 4.4368 estimate D2E/DX2 ! ! D8 D(33,1,29,30) -54.9254 estimate D2E/DX2 ! ! D9 D(33,1,29,31) 63.168 estimate D2E/DX2 ! ! D10 D(33,1,29,32) -175.8209 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0 Scan ! ! D12 D(1,2,3,5) -119.9415 estimate D2E/DX2 ! ! D13 D(1,2,3,9) 114.8412 estimate D2E/DX2 ! ! D14 D(34,2,3,4) 178.016 estimate D2E/DX2 ! ! D15 D(34,2,3,5) 58.0745 estimate D2E/DX2 ! ! D16 D(34,2,3,9) -67.1427 estimate D2E/DX2 ! ! D17 D(2,3,5,6) 60.5539 estimate D2E/DX2 ! ! D18 D(2,3,5,7) -178.8663 estimate D2E/DX2 ! ! D19 D(2,3,5,8) -58.6633 estimate D2E/DX2 ! ! D20 D(4,3,5,6) -59.9972 estimate D2E/DX2 ! ! D21 D(4,3,5,7) 60.5825 estimate D2E/DX2 ! ! D22 D(4,3,5,8) -179.2145 estimate D2E/DX2 ! ! D23 D(9,3,5,6) -175.3488 estimate D2E/DX2 ! ! D24 D(9,3,5,7) -54.7691 estimate D2E/DX2 ! ! D25 D(9,3,5,8) 65.434 estimate D2E/DX2 ! ! D26 D(2,3,9,10) 61.0801 estimate D2E/DX2 ! ! D27 D(2,3,9,14) -59.3747 estimate D2E/DX2 ! ! D28 D(2,3,9,18) -178.6167 estimate D2E/DX2 ! ! D29 D(4,3,9,10) 178.9228 estimate D2E/DX2 ! ! D30 D(4,3,9,14) 58.4679 estimate D2E/DX2 ! ! D31 D(4,3,9,18) -60.7741 estimate D2E/DX2 ! ! D32 D(5,3,9,10) -63.4561 estimate D2E/DX2 ! ! D33 D(5,3,9,14) 176.0891 estimate D2E/DX2 ! ! D34 D(5,3,9,18) 56.8471 estimate D2E/DX2 ! ! D35 D(3,9,10,11) 179.4091 estimate D2E/DX2 ! ! D36 D(3,9,10,12) -61.4123 estimate D2E/DX2 ! ! D37 D(3,9,10,13) 58.7511 estimate D2E/DX2 ! ! D38 D(14,9,10,11) -60.591 estimate D2E/DX2 ! ! D39 D(14,9,10,12) 58.5876 estimate D2E/DX2 ! ! D40 D(14,9,10,13) 178.751 estimate D2E/DX2 ! ! D41 D(18,9,10,11) 59.5859 estimate D2E/DX2 ! ! D42 D(18,9,10,12) 178.7646 estimate D2E/DX2 ! ! D43 D(18,9,10,13) -61.0721 estimate D2E/DX2 ! ! D44 D(3,9,14,15) 177.6712 estimate D2E/DX2 ! ! D45 D(3,9,14,16) -62.1884 estimate D2E/DX2 ! ! D46 D(3,9,14,17) 57.5013 estimate D2E/DX2 ! ! D47 D(10,9,14,15) 56.7692 estimate D2E/DX2 ! ! D48 D(10,9,14,16) 176.9096 estimate D2E/DX2 ! ! D49 D(10,9,14,17) -63.4008 estimate D2E/DX2 ! ! D50 D(18,9,14,15) -63.4954 estimate D2E/DX2 ! ! D51 D(18,9,14,16) 56.645 estimate D2E/DX2 ! ! D52 D(18,9,14,17) 176.3347 estimate D2E/DX2 ! ! D53 D(3,9,18,19) 67.1028 estimate D2E/DX2 ! ! D54 D(3,9,18,23) -112.2359 estimate D2E/DX2 ! ! D55 D(10,9,18,19) -172.1036 estimate D2E/DX2 ! ! D56 D(10,9,18,23) 8.5577 estimate D2E/DX2 ! ! D57 D(14,9,18,19) -51.7977 estimate D2E/DX2 ! ! D58 D(14,9,18,23) 128.8636 estimate D2E/DX2 ! ! D59 D(9,18,19,20) -179.3178 estimate D2E/DX2 ! ! D60 D(9,18,19,28) 0.8327 estimate D2E/DX2 ! ! D61 D(23,18,19,20) 0.0518 estimate D2E/DX2 ! ! D62 D(23,18,19,28) -179.7978 estimate D2E/DX2 ! ! D63 D(9,18,23,22) 179.3801 estimate D2E/DX2 ! ! D64 D(9,18,23,24) -0.7493 estimate D2E/DX2 ! ! D65 D(19,18,23,22) 0.0198 estimate D2E/DX2 ! ! D66 D(19,18,23,24) 179.8903 estimate D2E/DX2 ! ! D67 D(18,19,20,21) -0.0769 estimate D2E/DX2 ! ! D68 D(18,19,20,27) -179.9714 estimate D2E/DX2 ! ! D69 D(28,19,20,21) 179.7745 estimate D2E/DX2 ! ! D70 D(28,19,20,27) -0.12 estimate D2E/DX2 ! ! D71 D(19,20,21,22) 0.0293 estimate D2E/DX2 ! ! D72 D(19,20,21,26) -179.9282 estimate D2E/DX2 ! ! D73 D(27,20,21,22) 179.9237 estimate D2E/DX2 ! ! D74 D(27,20,21,26) -0.0338 estimate D2E/DX2 ! ! D75 D(20,21,22,23) 0.0408 estimate D2E/DX2 ! ! D76 D(20,21,22,25) -179.9202 estimate D2E/DX2 ! ! D77 D(26,21,22,23) 179.9982 estimate D2E/DX2 ! ! D78 D(26,21,22,25) 0.0373 estimate D2E/DX2 ! ! D79 D(21,22,23,18) -0.066 estimate D2E/DX2 ! ! D80 D(21,22,23,24) -179.9379 estimate D2E/DX2 ! ! D81 D(25,22,23,18) 179.895 estimate D2E/DX2 ! ! D82 D(25,22,23,24) 0.0231 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of optimizations in scan= 73 Number of steps in this run= 186 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.341359 3 6 0 1.172680 0.000000 2.285856 4 1 0 2.108991 0.000000 1.710351 5 6 0 1.154771 -1.248844 3.195053 6 1 0 1.212438 -2.168194 2.599546 7 1 0 1.994559 -1.245434 3.898796 8 1 0 0.228880 -1.300391 3.781923 9 14 0 1.217504 1.638628 3.295991 10 6 0 -0.357922 1.818068 4.333428 11 1 0 -0.340402 2.742942 4.922060 12 1 0 -1.243565 1.857742 3.688447 13 1 0 -0.495713 0.983579 5.030932 14 6 0 1.359218 3.095468 2.095697 15 1 0 1.346362 4.051966 2.631036 16 1 0 2.288256 3.055113 1.514618 17 1 0 0.525738 3.090628 1.384295 18 6 0 2.731551 1.611462 4.437956 19 6 0 4.034758 1.652299 3.905293 20 6 0 5.161709 1.619112 4.727046 21 6 0 5.012032 1.545245 6.113692 22 6 0 3.732322 1.504481 6.667834 23 6 0 2.609829 1.536692 5.837212 24 1 0 1.622415 1.504881 6.291759 25 1 0 3.607189 1.448255 7.746470 26 1 0 5.887898 1.520383 6.757112 27 1 0 6.155655 1.652507 4.287497 28 1 0 4.177651 1.713709 2.827577 29 6 0 -1.185406 -0.000001 -0.924786 30 1 0 -1.126516 0.838109 -1.632378 31 1 0 -1.215326 -0.916864 -1.529798 32 1 0 -2.138358 0.077976 -0.393604 33 1 0 0.969927 -0.004452 -0.499156 34 1 0 -0.975253 -0.034436 1.832299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341359 0.000000 3 C 2.569108 1.505740 0.000000 4 H 2.715353 2.141027 1.099038 0.000000 5 C 3.619596 2.515808 1.544854 2.162056 0.000000 6 H 3.595651 2.784619 2.191129 2.509091 1.096885 7 H 4.553019 3.474170 2.197309 2.520614 1.095677 8 H 4.005789 2.774843 2.195448 3.085003 1.097428 9 Si 3.876980 2.826305 1.925482 2.448286 2.889917 10 C 4.712969 3.519369 3.136984 4.033803 3.604177 11 H 5.645023 4.523386 4.094230 4.882451 4.599180 12 H 4.313038 3.241370 3.355102 4.313201 3.955545 13 H 5.150091 3.850469 3.359525 4.333378 3.328403 14 C 3.977605 3.463874 3.106908 3.208204 4.485915 15 H 5.015323 4.460312 4.070349 4.224653 5.334174 16 H 4.106567 3.820975 3.342609 3.066621 4.757384 17 H 3.427047 3.135319 3.283797 3.487833 4.744001 18 C 5.454689 4.432504 3.107800 3.228655 3.494623 19 C 5.853262 5.057976 3.680239 3.355062 4.149144 20 C 7.183991 6.381821 4.949069 4.587054 5.160206 21 C 8.055152 7.091079 5.637440 5.495893 5.586040 22 C 7.788048 6.675704 5.293105 5.429116 5.126868 23 C 6.576144 5.420823 4.127826 4.432070 4.105777 24 H 6.669568 5.422487 4.302812 4.846723 4.170286 25 H 8.667009 7.492309 6.151632 6.385669 5.831303 26 H 9.090516 8.143052 6.673603 6.485484 6.539066 27 H 7.681504 7.021581 5.618486 5.074244 5.883886 28 H 5.327735 4.753779 3.501444 2.909355 4.248478 29 C 1.503468 2.557460 3.983565 4.218649 4.899909 30 H 2.153166 3.288553 4.619663 4.727026 5.732691 31 H 2.158226 3.249800 4.593738 4.731838 5.296394 32 H 2.175679 2.754769 4.260113 4.740536 5.048130 33 H 1.090841 2.080450 2.792386 2.485842 3.902545 34 H 2.075963 1.092395 2.195567 3.086846 2.805155 6 7 8 9 10 6 H 0.000000 7 H 1.775176 0.000000 8 H 1.765923 1.770395 0.000000 9 Si 3.870006 3.047130 3.138684 0.000000 10 C 4.621976 3.886916 3.220758 1.894846 0.000000 11 H 5.650189 4.733525 4.239403 2.508123 1.096443 12 H 4.840022 4.489922 3.485777 2.501778 1.096329 13 H 4.331639 3.528694 2.702143 2.524722 1.096299 14 C 5.289758 4.743233 4.841962 1.892927 3.096411 15 H 6.221681 5.485419 5.587578 2.506586 3.285273 16 H 5.442185 4.925979 5.324671 2.515200 4.059338 17 H 5.440918 5.223178 5.011765 2.498284 3.331314 18 C 4.469144 2.999284 3.895206 1.896618 3.098138 19 C 4.926117 3.543912 4.818537 2.882422 4.416607 20 C 5.870833 4.349996 5.809437 4.195838 5.537224 21 C 6.369911 4.668919 6.034346 4.727219 5.663936 22 C 6.032356 4.271934 5.335718 4.208519 4.719945 23 C 5.114818 3.446192 4.235819 2.899442 3.338875 24 H 5.224175 3.664560 4.013822 3.025966 2.802657 25 H 6.730852 4.965998 5.889453 5.055057 5.244780 26 H 7.262981 5.565771 6.988062 5.814286 6.706201 27 H 6.471656 5.085654 6.640924 5.036727 6.515843 28 H 4.890159 3.830135 5.058495 2.997920 4.780157 29 C 4.782429 5.910180 5.083732 5.125820 5.624848 30 H 5.693658 6.684022 5.977034 5.515803 6.094415 31 H 4.950893 6.315137 5.517899 5.978080 6.526287 32 H 5.023152 6.103861 4.993870 5.225950 5.342538 33 H 3.787155 4.683150 4.533900 4.142963 5.332788 34 H 3.150807 3.815326 2.617941 3.122454 3.173093 11 12 13 14 15 11 H 0.000000 12 H 1.766659 0.000000 13 H 1.769557 1.767968 0.000000 14 C 3.316822 3.292916 4.064043 0.000000 15 H 3.131694 3.555342 4.309030 1.096194 0.000000 16 H 4.314853 4.316594 4.940263 1.096537 1.768409 17 H 3.658807 3.155877 4.333703 1.095813 1.775376 18 C 3.309305 4.052649 3.340822 3.093824 3.337629 19 C 4.622266 5.286768 4.715868 3.537780 3.822252 20 C 5.619097 6.493317 5.701112 4.854129 4.986874 21 C 5.612754 6.716543 5.641195 5.647169 5.643552 22 C 4.600934 5.810421 4.563668 5.391409 5.336499 23 C 3.316083 4.423676 3.255827 4.241785 4.266441 24 H 2.694721 3.887877 2.519505 4.495128 4.468192 25 H 5.023642 6.337590 4.942051 6.300628 6.169142 26 H 6.607101 7.770990 6.634632 6.687199 6.637693 27 H 6.617437 7.426267 6.726132 5.467352 5.624106 28 H 5.085173 5.491032 5.218064 3.223115 3.677265 29 C 6.513323 4.973581 6.075663 5.018003 5.955850 30 H 6.870737 5.418905 6.694683 5.017279 5.883936 31 H 7.469012 5.910103 6.868239 5.989265 6.968792 32 H 6.212164 4.542176 5.739686 5.247373 6.089690 33 H 6.217292 5.089531 5.805702 4.061319 5.137541 34 H 4.202795 2.664135 3.390807 3.913493 4.767238 16 17 18 19 20 16 H 0.000000 17 H 1.767686 0.000000 18 C 3.290372 4.047022 0.000000 19 C 3.276200 4.553838 1.408454 0.000000 20 C 4.542965 5.901828 2.447305 1.395134 0.000000 21 C 5.554290 6.699420 2.830736 2.417343 1.396656 22 C 5.571842 6.380738 2.446496 2.782974 2.413078 23 C 4.592802 5.156222 1.406530 2.403351 2.784126 24 H 5.066325 5.272618 2.162899 3.396520 3.871431 25 H 6.569441 7.257410 3.426316 3.870282 3.400389 26 H 6.541909 7.751490 3.917819 3.403587 2.158302 27 H 4.961144 6.495594 3.427654 2.155061 1.087312 28 H 2.663277 4.161182 2.166790 1.088881 2.141331 29 C 5.229793 4.220409 6.833620 7.301361 8.651624 30 H 5.145809 4.111459 7.234066 7.613636 8.977417 31 H 6.109022 5.251974 7.588436 7.981491 9.286864 32 H 5.665648 4.397091 7.029336 7.685465 9.049152 33 H 3.892841 3.650234 5.485396 5.615798 6.893489 34 H 4.505188 3.495669 4.820666 5.678256 6.983988 21 22 23 24 25 21 C 0.000000 22 C 1.395131 0.000000 23 C 2.418076 1.396768 0.000000 24 H 3.394531 2.143161 1.087479 0.000000 25 H 2.156143 1.087325 2.155879 2.461446 0.000000 26 H 1.087083 2.157483 3.404735 4.290820 2.487100 27 H 2.157398 3.400067 3.871423 4.958742 4.301266 28 H 3.394572 3.871649 3.398133 4.309687 4.958971 29 C 9.504535 9.170353 7.905052 7.888413 10.012846 30 H 9.908754 9.640844 8.381114 8.413867 10.523451 31 H 10.161934 9.876401 8.655899 8.665702 10.719122 32 H 9.778848 9.293208 7.968450 7.802151 10.057325 33 H 7.903792 7.827736 6.724133 6.987157 8.778146 34 H 7.528167 6.921844 5.600052 5.385552 7.627225 26 27 28 29 30 26 H 0.000000 27 H 2.487599 0.000000 28 H 4.289938 2.459189 0.000000 29 C 10.552476 9.153680 6.766048 0.000000 30 H 10.956781 9.420095 6.985132 1.098446 0.000000 31 H 11.183418 9.735192 7.415581 1.098896 1.760211 32 H 10.845924 9.653109 7.276236 1.093779 1.770929 33 H 8.897471 7.249092 4.930388 2.196962 2.527682 34 H 8.589185 7.728106 5.531637 2.765296 3.576059 31 32 33 34 31 H 0.000000 32 H 1.769924 0.000000 33 H 2.582644 3.111169 0.000000 34 H 3.484252 2.513980 3.036495 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2190551 0.2948262 0.2903509 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1304504068 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942957631 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.11538 -10.18809 -10.18757 -10.18668 -10.18623 Alpha occ. eigenvalues -- -10.18580 -10.17806 -10.17753 -10.17658 -10.17311 Alpha occ. eigenvalues -- -10.17221 -10.17174 -10.16063 -10.15610 -5.25995 Alpha occ. eigenvalues -- -3.61890 -3.61867 -3.61840 -0.84347 -0.79345 Alpha occ. eigenvalues -- -0.74700 -0.73832 -0.73503 -0.69398 -0.67558 Alpha occ. eigenvalues -- -0.67205 -0.59992 -0.59505 -0.58958 -0.54123 Alpha occ. eigenvalues -- -0.51487 -0.47007 -0.44933 -0.44244 -0.43877 Alpha occ. eigenvalues -- -0.42006 -0.41535 -0.41048 -0.40663 -0.40258 Alpha occ. eigenvalues -- -0.39255 -0.39045 -0.38469 -0.38221 -0.37094 Alpha occ. eigenvalues -- -0.35734 -0.35385 -0.35211 -0.33692 -0.32583 Alpha occ. eigenvalues -- -0.29576 -0.28998 -0.28709 -0.24691 -0.24553 Alpha occ. eigenvalues -- -0.22097 Alpha virt. eigenvalues -- -0.00851 0.00326 0.03129 0.07687 0.08556 Alpha virt. eigenvalues -- 0.10225 0.10944 0.11841 0.12085 0.12937 Alpha virt. eigenvalues -- 0.13604 0.13799 0.14703 0.15449 0.16079 Alpha virt. eigenvalues -- 0.16387 0.16701 0.17576 0.17811 0.18157 Alpha virt. eigenvalues -- 0.18547 0.18702 0.19850 0.20619 0.21047 Alpha virt. eigenvalues -- 0.21764 0.22912 0.23383 0.24735 0.25808 Alpha virt. eigenvalues -- 0.30326 0.31118 0.31562 0.32604 0.33621 Alpha virt. eigenvalues -- 0.36723 0.39446 0.40164 0.43329 0.44387 Alpha virt. eigenvalues -- 0.45492 0.47651 0.51694 0.53792 0.54295 Alpha virt. eigenvalues -- 0.54978 0.55340 0.55980 0.56440 0.57114 Alpha virt. eigenvalues -- 0.58775 0.59809 0.60231 0.60600 0.61295 Alpha virt. eigenvalues -- 0.61792 0.62120 0.62467 0.64551 0.65879 Alpha virt. eigenvalues -- 0.66091 0.67731 0.70792 0.72675 0.73671 Alpha virt. eigenvalues -- 0.74568 0.75169 0.77847 0.78324 0.78520 Alpha virt. eigenvalues -- 0.79862 0.81541 0.83144 0.83242 0.84119 Alpha virt. eigenvalues -- 0.84690 0.85301 0.85688 0.86927 0.87328 Alpha virt. eigenvalues -- 0.88369 0.88525 0.89790 0.90076 0.90968 Alpha virt. eigenvalues -- 0.91333 0.92392 0.92815 0.93702 0.93747 Alpha virt. eigenvalues -- 0.94368 0.95063 0.95604 0.96013 0.96805 Alpha virt. eigenvalues -- 0.98541 0.99945 1.00305 1.01431 1.02762 Alpha virt. eigenvalues -- 1.04613 1.05216 1.07393 1.12323 1.13179 Alpha virt. eigenvalues -- 1.15916 1.17315 1.19461 1.21985 1.26147 Alpha virt. eigenvalues -- 1.26224 1.28272 1.32237 1.36229 1.37789 Alpha virt. eigenvalues -- 1.42759 1.43871 1.45618 1.46455 1.48383 Alpha virt. eigenvalues -- 1.49139 1.50203 1.52018 1.52773 1.58094 Alpha virt. eigenvalues -- 1.63078 1.66594 1.68567 1.73912 1.76284 Alpha virt. eigenvalues -- 1.76993 1.78350 1.81155 1.81998 1.82949 Alpha virt. eigenvalues -- 1.84086 1.85742 1.88087 1.90793 1.93527 Alpha virt. eigenvalues -- 1.96167 1.98019 1.98796 2.00392 2.01142 Alpha virt. eigenvalues -- 2.07260 2.09620 2.11199 2.14603 2.14803 Alpha virt. eigenvalues -- 2.15188 2.15719 2.16782 2.17193 2.24256 Alpha virt. eigenvalues -- 2.25336 2.26714 2.28098 2.28390 2.29422 Alpha virt. eigenvalues -- 2.29784 2.30140 2.30366 2.30527 2.31440 Alpha virt. eigenvalues -- 2.33748 2.34873 2.38923 2.43473 2.53500 Alpha virt. eigenvalues -- 2.55256 2.57991 2.63511 2.65265 2.67745 Alpha virt. eigenvalues -- 2.69660 2.70357 2.75872 2.77322 2.78427 Alpha virt. eigenvalues -- 2.87581 2.97115 3.04301 3.12761 3.39701 Alpha virt. eigenvalues -- 4.09829 4.12269 4.13567 4.18814 4.20266 Alpha virt. eigenvalues -- 4.23870 4.24915 4.32232 4.34218 4.37766 Alpha virt. eigenvalues -- 4.42691 4.52751 4.67294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845337 0.700344 -0.025490 -0.005461 -0.001235 0.001612 2 C 0.700344 4.847392 0.372800 -0.043368 -0.045439 0.000152 3 C -0.025490 0.372800 5.157466 0.354327 0.356678 -0.033482 4 H -0.005461 -0.043368 0.354327 0.603545 -0.036046 -0.005940 5 C -0.001235 -0.045439 0.356678 -0.036046 5.104847 0.366816 6 H 0.001612 0.000152 -0.033482 -0.005940 0.366816 0.586718 7 H -0.000065 0.004400 -0.032510 -0.001737 0.366549 -0.030751 8 H 0.000081 -0.004889 -0.038735 0.005345 0.375082 -0.033766 9 Si 0.000843 -0.009524 0.339845 -0.024300 -0.021277 0.004088 10 C 0.000114 -0.003242 -0.020828 0.001127 -0.002037 0.000024 11 H -0.000003 0.000020 0.001179 -0.000013 0.000012 0.000001 12 H 0.000052 0.000673 -0.001342 0.000015 -0.000016 -0.000005 13 H -0.000003 -0.000130 -0.001217 0.000015 0.000330 -0.000023 14 C -0.001359 -0.003870 -0.025367 -0.001178 0.000819 -0.000030 15 H 0.000014 0.000121 0.000979 -0.000004 -0.000011 0.000000 16 H 0.000165 -0.000275 -0.000844 0.000414 0.000011 -0.000001 17 H 0.001775 0.002949 -0.001941 0.000008 0.000042 -0.000001 18 C 0.000001 0.000819 -0.018801 -0.002112 -0.004247 0.000027 19 C -0.000002 0.000034 -0.000807 0.000706 -0.000716 -0.000005 20 C 0.000000 0.000001 -0.000006 0.000004 -0.000010 -0.000001 21 C 0.000000 0.000000 0.000006 -0.000001 0.000008 0.000000 22 C 0.000000 0.000000 -0.000054 0.000002 -0.000002 0.000000 23 C 0.000000 -0.000003 -0.001020 0.000043 -0.000419 -0.000001 24 H 0.000000 -0.000002 0.000105 -0.000002 -0.000052 0.000002 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000002 -0.000026 0.000032 0.000845 -0.000012 0.000001 29 C 0.367369 -0.022453 0.005211 0.000109 -0.000126 -0.000055 30 H -0.030127 -0.000407 -0.000132 -0.000008 -0.000003 0.000001 31 H -0.032262 -0.001293 -0.000106 0.000006 0.000017 -0.000007 32 H -0.033754 -0.005260 0.000004 0.000015 -0.000003 0.000001 33 H 0.362872 -0.047635 -0.012879 0.007293 0.000193 0.000047 34 H -0.048738 0.356142 -0.062230 0.005913 -0.002606 -0.000325 7 8 9 10 11 12 1 C -0.000065 0.000081 0.000843 0.000114 -0.000003 0.000052 2 C 0.004400 -0.004889 -0.009524 -0.003242 0.000020 0.000673 3 C -0.032510 -0.038735 0.339845 -0.020828 0.001179 -0.001342 4 H -0.001737 0.005345 -0.024300 0.001127 -0.000013 0.000015 5 C 0.366549 0.375082 -0.021277 -0.002037 0.000012 -0.000016 6 H -0.030751 -0.033766 0.004088 0.000024 0.000001 -0.000005 7 H 0.559635 -0.030396 0.001065 -0.000221 -0.000008 0.000007 8 H -0.030396 0.582740 -0.004755 0.001170 -0.000014 0.000061 9 Si 0.001065 -0.004755 12.046652 0.393528 -0.021281 -0.018120 10 C -0.000221 0.001170 0.393528 5.270724 0.362477 0.360930 11 H -0.000008 -0.000014 -0.021281 0.362477 0.544102 -0.024552 12 H 0.000007 0.000061 -0.018120 0.360930 -0.024552 0.540365 13 H -0.000015 0.001823 -0.021958 0.361563 -0.025740 -0.024754 14 C 0.000044 -0.000001 0.390593 -0.025613 -0.001207 -0.001124 15 H -0.000001 0.000000 -0.018455 -0.001008 0.000413 -0.000078 16 H -0.000002 0.000001 -0.020353 0.001235 -0.000005 -0.000004 17 H -0.000001 0.000000 -0.015957 -0.001080 -0.000103 0.000422 18 C 0.004117 -0.000249 0.377121 -0.028613 -0.000800 0.000971 19 C 0.000642 0.000014 -0.026361 0.000162 0.000030 0.000003 20 C 0.000000 0.000001 0.003580 -0.000033 -0.000001 0.000000 21 C -0.000023 0.000000 -0.000236 0.000001 0.000000 0.000000 22 C -0.000011 0.000003 0.005199 0.000130 -0.000029 -0.000001 23 C 0.001004 -0.000012 -0.026243 0.002088 -0.000278 0.000024 24 H -0.000051 -0.000015 -0.011780 0.003615 0.001017 -0.000052 25 H -0.000001 0.000000 -0.000240 0.000000 0.000001 0.000000 26 H 0.000000 0.000000 0.000028 0.000000 0.000000 0.000000 27 H -0.000001 0.000000 -0.000230 0.000000 0.000000 0.000000 28 H -0.000041 0.000001 -0.005699 0.000061 0.000000 -0.000001 29 C 0.000002 0.000007 -0.000248 0.000002 0.000000 -0.000004 30 H 0.000000 0.000000 -0.000090 0.000000 0.000000 -0.000001 31 H 0.000000 0.000000 0.000029 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000038 -0.000002 0.000000 0.000003 33 H -0.000006 0.000017 0.000350 -0.000001 0.000000 0.000002 34 H -0.000063 0.004605 -0.003655 0.000777 0.000008 0.001982 13 14 15 16 17 18 1 C -0.000003 -0.001359 0.000014 0.000165 0.001775 0.000001 2 C -0.000130 -0.003870 0.000121 -0.000275 0.002949 0.000819 3 C -0.001217 -0.025367 0.000979 -0.000844 -0.001941 -0.018801 4 H 0.000015 -0.001178 -0.000004 0.000414 0.000008 -0.002112 5 C 0.000330 0.000819 -0.000011 0.000011 0.000042 -0.004247 6 H -0.000023 -0.000030 0.000000 -0.000001 -0.000001 0.000027 7 H -0.000015 0.000044 -0.000001 -0.000002 -0.000001 0.004117 8 H 0.001823 -0.000001 0.000000 0.000001 0.000000 -0.000249 9 Si -0.021958 0.390593 -0.018455 -0.020353 -0.015957 0.377121 10 C 0.361563 -0.025613 -0.001008 0.001235 -0.001080 -0.028613 11 H -0.025740 -0.001207 0.000413 -0.000005 -0.000103 -0.000800 12 H -0.024754 -0.001124 -0.000078 -0.000004 0.000422 0.000971 13 H 0.547562 0.001205 -0.000004 -0.000019 -0.000008 -0.000739 14 C 0.001205 5.270343 0.361672 0.361236 0.357670 -0.024826 15 H -0.000004 0.361672 0.545081 -0.024929 -0.024826 -0.000988 16 H -0.000019 0.361236 -0.024929 0.550222 -0.024876 -0.001747 17 H -0.000008 0.357670 -0.024826 -0.024876 0.536089 0.001126 18 C -0.000739 -0.024826 -0.000988 -0.001747 0.001126 4.933051 19 C 0.000024 -0.000058 -0.000144 -0.000032 0.000004 0.494037 20 C -0.000001 0.000059 0.000001 -0.000013 0.000001 -0.024715 21 C 0.000000 0.000003 0.000000 0.000000 0.000000 -0.036404 22 C -0.000012 -0.000048 -0.000001 0.000001 0.000000 -0.026446 23 C -0.000729 -0.000593 -0.000017 0.000036 0.000005 0.498567 24 H 0.001963 0.000076 -0.000011 0.000000 -0.000002 -0.054040 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004343 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000631 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004376 28 H 0.000000 0.000884 -0.000039 0.001799 -0.000061 -0.057199 29 C 0.000000 -0.000008 0.000000 0.000001 0.000004 0.000000 30 H 0.000000 0.000015 0.000000 0.000000 -0.000026 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 32 H 0.000000 -0.000001 0.000000 0.000000 0.000001 0.000000 33 H 0.000000 -0.000024 0.000001 0.000028 0.000024 -0.000001 34 H 0.000124 -0.000060 -0.000002 0.000004 -0.000024 -0.000023 19 20 21 22 23 24 1 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000034 0.000001 0.000000 0.000000 -0.000003 -0.000002 3 C -0.000807 -0.000006 0.000006 -0.000054 -0.001020 0.000105 4 H 0.000706 0.000004 -0.000001 0.000002 0.000043 -0.000002 5 C -0.000716 -0.000010 0.000008 -0.000002 -0.000419 -0.000052 6 H -0.000005 -0.000001 0.000000 0.000000 -0.000001 0.000002 7 H 0.000642 0.000000 -0.000023 -0.000011 0.001004 -0.000051 8 H 0.000014 0.000001 0.000000 0.000003 -0.000012 -0.000015 9 Si -0.026361 0.003580 -0.000236 0.005199 -0.026243 -0.011780 10 C 0.000162 -0.000033 0.000001 0.000130 0.002088 0.003615 11 H 0.000030 -0.000001 0.000000 -0.000029 -0.000278 0.001017 12 H 0.000003 0.000000 0.000000 -0.000001 0.000024 -0.000052 13 H 0.000024 -0.000001 0.000000 -0.000012 -0.000729 0.001963 14 C -0.000058 0.000059 0.000003 -0.000048 -0.000593 0.000076 15 H -0.000144 0.000001 0.000000 -0.000001 -0.000017 -0.000011 16 H -0.000032 -0.000013 0.000000 0.000001 0.000036 0.000000 17 H 0.000004 0.000001 0.000000 0.000000 0.000005 -0.000002 18 C 0.494037 -0.024715 -0.036404 -0.026446 0.498567 -0.054040 19 C 4.950130 0.517885 -0.026792 -0.052225 -0.008422 0.006635 20 C 0.517885 4.890778 0.546559 -0.027497 -0.051883 0.000308 21 C -0.026792 0.546559 4.850665 0.548745 -0.027147 0.004974 22 C -0.052225 -0.027497 0.548745 4.895721 0.509640 -0.052184 23 C -0.008422 -0.051883 -0.027147 0.509640 4.956537 0.362446 24 H 0.006635 0.000308 0.004974 -0.052184 0.362446 0.616627 25 H 0.000769 0.004592 -0.044455 0.356303 -0.040796 -0.005374 26 H 0.004761 -0.043535 0.357643 -0.043319 0.004750 -0.000192 27 H -0.040819 0.355928 -0.044296 0.004589 0.000760 0.000019 28 H 0.359833 -0.050282 0.004891 0.000338 0.006705 -0.000155 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000001 0.000000 0.000000 0.000000 -0.000001 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000002 0.367369 -0.030127 2 C 0.000000 0.000000 0.000000 -0.000026 -0.022453 -0.000407 3 C 0.000000 0.000000 0.000000 0.000032 0.005211 -0.000132 4 H 0.000000 0.000000 0.000000 0.000845 0.000109 -0.000008 5 C 0.000000 0.000000 0.000000 -0.000012 -0.000126 -0.000003 6 H 0.000000 0.000000 0.000000 0.000001 -0.000055 0.000001 7 H -0.000001 0.000000 -0.000001 -0.000041 0.000002 0.000000 8 H 0.000000 0.000000 0.000000 0.000001 0.000007 0.000000 9 Si -0.000240 0.000028 -0.000230 -0.005699 -0.000248 -0.000090 10 C 0.000000 0.000000 0.000000 0.000061 0.000002 0.000000 11 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 -0.000001 -0.000004 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000884 -0.000008 0.000015 15 H 0.000000 0.000000 0.000000 -0.000039 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.001799 0.000001 0.000000 17 H 0.000000 0.000000 0.000000 -0.000061 0.000004 -0.000026 18 C 0.004343 0.000631 0.004376 -0.057199 0.000000 0.000000 19 C 0.000769 0.004761 -0.040819 0.359833 0.000000 0.000000 20 C 0.004592 -0.043535 0.355928 -0.050282 0.000000 0.000000 21 C -0.044455 0.357643 -0.044296 0.004891 0.000000 0.000000 22 C 0.356303 -0.043319 0.004589 0.000338 0.000000 0.000000 23 C -0.040796 0.004750 0.000760 0.006705 0.000000 0.000000 24 H -0.005374 -0.000192 0.000019 -0.000155 0.000000 0.000000 25 H 0.603636 -0.005720 -0.000181 0.000020 0.000000 0.000000 26 H -0.005720 0.601704 -0.005682 -0.000192 0.000000 0.000000 27 H -0.000181 -0.005682 0.603673 -0.005509 0.000000 0.000000 28 H 0.000020 -0.000192 -0.005509 0.619139 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 5.099420 0.368271 30 H 0.000000 0.000000 0.000000 0.000000 0.368271 0.578507 31 H 0.000000 0.000000 0.000000 0.000000 0.368195 -0.037563 32 H 0.000000 0.000000 0.000000 0.000000 0.371404 -0.029455 33 H 0.000000 0.000000 0.000000 0.000000 -0.060551 -0.001611 34 H 0.000000 0.000000 0.000000 0.000000 -0.011691 0.000088 31 32 33 34 1 C -0.032262 -0.033754 0.362872 -0.048738 2 C -0.001293 -0.005260 -0.047635 0.356142 3 C -0.000106 0.000004 -0.012879 -0.062230 4 H 0.000006 0.000015 0.007293 0.005913 5 C 0.000017 -0.000003 0.000193 -0.002606 6 H -0.000007 0.000001 0.000047 -0.000325 7 H 0.000000 0.000000 -0.000006 -0.000063 8 H 0.000000 0.000000 0.000017 0.004605 9 Si 0.000029 0.000038 0.000350 -0.003655 10 C 0.000000 -0.000002 -0.000001 0.000777 11 H 0.000000 0.000000 0.000000 0.000008 12 H 0.000000 0.000003 0.000002 0.001982 13 H 0.000000 0.000000 0.000000 0.000124 14 C 0.000000 -0.000001 -0.000024 -0.000060 15 H 0.000000 0.000000 0.000001 -0.000002 16 H 0.000000 0.000000 0.000028 0.000004 17 H 0.000002 0.000001 0.000024 -0.000024 18 C 0.000000 0.000000 -0.000001 -0.000023 19 C 0.000000 0.000000 0.000000 0.000001 20 C 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 C 0.368195 0.371404 -0.060551 -0.011691 30 H -0.037563 -0.029455 -0.001611 0.000088 31 H 0.577380 -0.028916 -0.000171 0.000166 32 H -0.028916 0.563945 0.004893 0.007030 33 H -0.000171 0.004893 0.627970 0.007753 34 H 0.000166 0.007030 0.007753 0.634727 Mulliken charges: 1 1 C -0.102077 2 C -0.098031 3 C -0.310843 4 H 0.140437 5 C -0.457150 6 H 0.144904 7 H 0.158437 8 H 0.141881 9 Si 0.687803 10 C -0.677054 11 H 0.164774 12 H 0.164542 13 H 0.160742 14 C -0.659253 15 H 0.162237 16 H 0.157945 17 H 0.168786 18 C -0.037238 19 C -0.179285 20 C -0.121723 21 C -0.134140 22 C -0.118841 23 C -0.185041 24 H 0.126124 25 H 0.127103 26 H 0.129123 27 H 0.127371 28 H 0.124669 29 C -0.484859 30 H 0.152541 31 H 0.154524 32 H 0.150059 33 H 0.111436 34 H 0.110098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009359 2 C 0.012067 3 C -0.170406 5 C -0.011928 9 Si 0.687803 10 C -0.186996 14 C -0.170285 18 C -0.037238 19 C -0.054616 20 C 0.005648 21 C -0.005018 22 C 0.008261 23 C -0.058917 29 C -0.027735 Electronic spatial extent (au): = 10147.6191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0156 Y= 0.0942 Z= 0.0268 Tot= 0.0992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.3417 YY= -97.2365 ZZ= -88.1050 XY= 0.0072 XZ= 0.4053 YZ= 0.1409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8860 YY= -6.0087 ZZ= 3.1227 XY= 0.0072 XZ= 0.4053 YZ= 0.1409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -442.4460 YYY= -315.0028 ZZZ= -859.4862 XYY= -175.2932 XXY= -94.3744 XXZ= -285.3901 XZZ= -146.1385 YZZ= -97.1012 YYZ= -322.9714 XYZ= -0.4878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3575.9952 YYYY= -1556.6768 ZZZZ= -8139.5463 XXXY= -680.8850 XXXZ= -2223.4388 YYYX= -814.4419 YYYZ= -1333.7275 ZZZX= -2221.4550 ZZZY= -1211.9757 XXYY= -956.1057 XXZZ= -1948.7013 YYZZ= -1797.8317 XXYZ= -399.7684 YYXZ= -887.6622 ZZXY= -236.9371 N-N= 9.631304504068D+02 E-N=-3.788672945754D+03 KE= 7.906583017145D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008697360 0.000631786 0.003016282 2 6 -0.008372646 -0.002254293 -0.002967210 3 6 -0.000585356 0.001795441 -0.001093989 4 1 0.000316886 -0.001341849 -0.002155127 5 6 -0.000012425 -0.000138791 0.000002154 6 1 0.000049540 0.000032448 -0.000073395 7 1 -0.000040217 0.000016709 -0.000070075 8 1 0.000128891 0.000020576 -0.000020865 9 14 0.000108745 0.000190073 -0.000124390 10 6 -0.000071658 0.000068247 0.000081493 11 1 0.000031470 0.000006861 0.000014041 12 1 0.000050831 -0.000006610 -0.000003949 13 1 -0.000122244 0.000018813 -0.000098841 14 6 -0.000057148 -0.000089941 0.000134946 15 1 -0.000010576 -0.000008646 0.000068080 16 1 0.000018518 -0.000077242 0.000032964 17 1 0.000097280 0.000114244 -0.000091342 18 6 -0.000251307 -0.000066295 -0.000066445 19 6 0.000031505 0.000060438 -0.000098832 20 6 -0.000023566 0.000030459 0.000011810 21 6 0.000054987 -0.000006367 -0.000099594 22 6 0.000027375 -0.000010806 -0.000004000 23 6 0.000008914 -0.000033591 0.000128411 24 1 0.000112844 -0.000006863 0.000072859 25 1 -0.000002820 0.000007104 -0.000001848 26 1 -0.000001800 0.000005464 0.000007803 27 1 -0.000006033 0.000011148 0.000004766 28 1 0.000071227 0.000027150 -0.000001230 29 6 0.000328448 -0.000040747 0.001676995 30 1 -0.000320243 0.000014279 0.000005320 31 1 0.000326731 0.000000907 -0.000136860 32 1 -0.000422012 -0.000056553 0.001988684 33 1 0.001394481 0.000430459 -0.001614144 34 1 -0.001555980 0.000655990 0.001475525 ------------------------------------------------------------------- Cartesian Forces: Max 0.008697360 RMS 0.001392787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008025768 RMS 0.001206615 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00431 0.00720 0.00812 0.00836 Eigenvalues --- 0.00861 0.01230 0.01507 0.01599 0.02009 Eigenvalues --- 0.02058 0.02071 0.02111 0.02139 0.02143 Eigenvalues --- 0.02143 0.02147 0.02864 0.03795 0.04174 Eigenvalues --- 0.04938 0.05049 0.05346 0.05431 0.05592 Eigenvalues --- 0.05676 0.05769 0.05780 0.05858 0.05869 Eigenvalues --- 0.06940 0.07250 0.15135 0.15300 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17053 0.18143 Eigenvalues --- 0.18286 0.19775 0.19872 0.19978 0.22000 Eigenvalues --- 0.22000 0.22000 0.22002 0.23461 0.24998 Eigenvalues --- 0.28093 0.31783 0.32016 0.33789 0.33804 Eigenvalues --- 0.33855 0.33968 0.34029 0.34068 0.34079 Eigenvalues --- 0.34091 0.34095 0.34107 0.34149 0.34165 Eigenvalues --- 0.34380 0.34537 0.34716 0.34942 0.35106 Eigenvalues --- 0.35124 0.35125 0.35152 0.41325 0.41506 Eigenvalues --- 0.44870 0.45524 0.46249 0.46373 0.56901 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19313750D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02330671 RMS(Int)= 0.00025320 Iteration 2 RMS(Cart)= 0.00045674 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000652 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53480 -0.00493 0.00000 -0.00865 -0.00865 2.52615 R2 2.84114 -0.00211 0.00000 -0.00658 -0.00658 2.83456 R3 2.06139 0.00198 0.00000 0.00568 0.00568 2.06707 R4 2.84544 -0.00224 0.00000 -0.00701 -0.00701 2.83842 R5 2.06433 0.00203 0.00000 0.00586 0.00586 2.07019 R6 2.07688 0.00140 0.00000 0.00412 0.00412 2.08100 R7 2.91935 -0.00003 0.00000 -0.00012 -0.00012 2.91923 R8 3.63863 0.00021 0.00000 0.00114 0.00114 3.63977 R9 2.07281 0.00001 0.00000 0.00004 0.00004 2.07285 R10 2.07053 -0.00007 0.00000 -0.00022 -0.00022 2.07031 R11 2.07384 -0.00012 0.00000 -0.00035 -0.00035 2.07349 R12 3.58074 0.00009 0.00000 0.00047 0.00047 3.58121 R13 3.57711 -0.00013 0.00000 -0.00065 -0.00065 3.57647 R14 3.58409 -0.00002 0.00000 -0.00010 -0.00010 3.58399 R15 2.07198 0.00001 0.00000 0.00004 0.00004 2.07202 R16 2.07176 -0.00004 0.00000 -0.00010 -0.00010 2.07166 R17 2.07170 -0.00007 0.00000 -0.00019 -0.00019 2.07151 R18 2.07151 0.00002 0.00000 0.00007 0.00007 2.07157 R19 2.07215 0.00000 0.00000 0.00001 0.00001 2.07217 R20 2.07079 -0.00001 0.00000 -0.00004 -0.00004 2.07074 R21 2.66159 0.00015 0.00000 0.00036 0.00036 2.66195 R22 2.65796 0.00019 0.00000 0.00046 0.00046 2.65842 R23 2.63642 -0.00005 0.00000 -0.00012 -0.00012 2.63630 R24 2.05769 0.00001 0.00000 0.00003 0.00003 2.05772 R25 2.63930 -0.00010 0.00000 -0.00023 -0.00023 2.63906 R26 2.05472 -0.00001 0.00000 -0.00003 -0.00003 2.05469 R27 2.63642 0.00002 0.00000 0.00003 0.00003 2.63644 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.63951 0.00004 0.00000 0.00009 0.00009 2.63960 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05504 -0.00007 0.00000 -0.00020 -0.00020 2.05484 R32 2.07576 -0.00001 0.00000 -0.00004 -0.00004 2.07572 R33 2.07661 0.00007 0.00000 0.00021 0.00021 2.07682 R34 2.06694 0.00132 0.00000 0.00384 0.00384 2.07078 A1 2.23331 -0.00803 0.00000 -0.03628 -0.03628 2.19703 A2 2.04608 0.00483 0.00000 0.02324 0.02324 2.06932 A3 2.00379 0.00319 0.00000 0.01306 0.01305 2.01684 A4 2.24883 -0.00796 0.00000 -0.03597 -0.03597 2.21286 A5 2.03691 0.00464 0.00000 0.02202 0.02202 2.05893 A6 1.99697 0.00333 0.00000 0.01398 0.01398 2.01095 A7 1.91243 -0.00096 0.00000 -0.01733 -0.01732 1.89511 A8 1.93921 0.00019 0.00000 0.00336 0.00333 1.94255 A9 1.92538 0.00040 0.00000 0.00362 0.00360 1.92898 A10 1.89448 -0.00009 0.00000 0.00249 0.00247 1.89695 A11 1.82852 0.00061 0.00000 0.00288 0.00287 1.83139 A12 1.96003 -0.00017 0.00000 0.00414 0.00411 1.96413 A13 1.93630 -0.00010 0.00000 -0.00066 -0.00066 1.93564 A14 1.94616 -0.00004 0.00000 -0.00040 -0.00040 1.94576 A15 1.94172 0.00005 0.00000 0.00051 0.00051 1.94224 A16 1.88706 0.00004 0.00000 -0.00007 -0.00007 1.88699 A17 1.87058 0.00006 0.00000 0.00068 0.00068 1.87126 A18 1.87897 -0.00001 0.00000 -0.00002 -0.00002 1.87895 A19 1.92673 -0.00005 0.00000 0.00086 0.00086 1.92759 A20 1.90081 0.00016 0.00000 0.00058 0.00058 1.90139 A21 1.89892 -0.00005 0.00000 -0.00035 -0.00035 1.89857 A22 1.91403 -0.00006 0.00000 -0.00034 -0.00034 1.91369 A23 1.91285 0.00024 0.00000 0.00214 0.00214 1.91499 A24 1.91033 -0.00025 0.00000 -0.00295 -0.00295 1.90739 A25 1.93963 -0.00004 0.00000 -0.00007 -0.00007 1.93956 A26 1.93154 -0.00009 0.00000 -0.00077 -0.00077 1.93077 A27 1.96141 0.00014 0.00000 0.00095 0.00095 1.96237 A28 1.87362 0.00004 0.00000 0.00006 0.00006 1.87369 A29 1.87813 0.00000 0.00000 0.00042 0.00042 1.87855 A30 1.87582 -0.00006 0.00000 -0.00061 -0.00061 1.87521 A31 1.94014 -0.00010 0.00000 -0.00064 -0.00064 1.93949 A32 1.95102 -0.00017 0.00000 -0.00126 -0.00126 1.94976 A33 1.92977 0.00029 0.00000 0.00204 0.00204 1.93181 A34 1.87637 0.00009 0.00000 0.00012 0.00012 1.87649 A35 1.88807 -0.00005 0.00000 0.00011 0.00011 1.88818 A36 1.87573 -0.00006 0.00000 -0.00037 -0.00037 1.87536 A37 2.10657 -0.00045 0.00000 -0.00181 -0.00181 2.10476 A38 2.13019 0.00055 0.00000 0.00216 0.00216 2.13234 A39 2.04637 -0.00010 0.00000 -0.00031 -0.00031 2.04606 A40 2.12229 0.00006 0.00000 0.00027 0.00027 2.12256 A41 2.09136 0.00004 0.00000 0.00032 0.00032 2.09168 A42 2.06953 -0.00010 0.00000 -0.00059 -0.00059 2.06893 A43 2.09380 0.00002 0.00000 0.00000 0.00000 2.09379 A44 2.09390 0.00000 0.00000 0.00003 0.00003 2.09393 A45 2.09549 -0.00001 0.00000 -0.00003 -0.00003 2.09546 A46 2.08771 0.00001 0.00000 -0.00005 -0.00005 2.08766 A47 2.09728 0.00001 0.00000 0.00010 0.00010 2.09738 A48 2.09819 -0.00002 0.00000 -0.00006 -0.00006 2.09814 A49 2.09471 0.00006 0.00000 0.00024 0.00024 2.09495 A50 2.09566 -0.00002 0.00000 -0.00007 -0.00007 2.09559 A51 2.09281 -0.00004 0.00000 -0.00017 -0.00017 2.09264 A52 2.12149 -0.00005 0.00000 -0.00015 -0.00015 2.12134 A53 2.08973 0.00014 0.00000 0.00078 0.00078 2.09051 A54 2.07196 -0.00009 0.00000 -0.00064 -0.00064 2.07133 A55 1.93260 0.00089 0.00000 0.00654 0.00654 1.93914 A56 1.93919 0.00004 0.00000 0.00050 0.00048 1.93967 A57 1.96949 -0.00231 0.00000 -0.01560 -0.01561 1.95389 A58 1.85814 -0.00005 0.00000 0.00223 0.00222 1.86035 A59 1.88089 0.00064 0.00000 0.00346 0.00347 1.88437 A60 1.87878 0.00092 0.00000 0.00387 0.00384 1.88262 D1 3.14159 -0.00026 0.00000 -0.01524 -0.01523 3.12636 D2 0.03529 -0.00079 0.00000 -0.01697 -0.01696 0.01833 D3 0.00459 -0.00035 0.00000 -0.02117 -0.02118 -0.01659 D4 -3.10171 -0.00088 0.00000 -0.02291 -0.02292 -3.12463 D5 2.18746 -0.00048 0.00000 -0.03046 -0.03046 2.15700 D6 -2.03461 0.00006 0.00000 -0.02318 -0.02317 -2.05778 D7 0.07744 -0.00035 0.00000 -0.02879 -0.02876 0.04867 D8 -0.95863 -0.00038 0.00000 -0.02462 -0.02464 -0.98326 D9 1.10249 0.00016 0.00000 -0.01734 -0.01735 1.08514 D10 -3.06865 -0.00025 0.00000 -0.02295 -0.02294 -3.09159 D11 0.00000 -0.00104 0.00000 0.00000 0.00000 0.00000 D12 -2.09337 -0.00042 0.00000 0.00604 0.00604 -2.08734 D13 2.00436 -0.00063 0.00000 -0.00442 -0.00442 1.99994 D14 3.10697 -0.00050 0.00000 0.00187 0.00187 3.10884 D15 1.01359 0.00012 0.00000 0.00791 0.00790 1.02149 D16 -1.17186 -0.00009 0.00000 -0.00255 -0.00255 -1.17442 D17 1.05687 -0.00053 0.00000 -0.01004 -0.01004 1.04682 D18 -3.12181 -0.00058 0.00000 -0.01084 -0.01085 -3.13265 D19 -1.02387 -0.00057 0.00000 -0.01079 -0.01080 -1.03466 D20 -1.04715 0.00060 0.00000 0.00772 0.00772 -1.03943 D21 1.05736 0.00055 0.00000 0.00691 0.00692 1.06428 D22 -3.12788 0.00055 0.00000 0.00696 0.00697 -3.12091 D23 -3.06041 0.00001 0.00000 0.00034 0.00034 -3.06007 D24 -0.95590 -0.00003 0.00000 -0.00046 -0.00046 -0.95636 D25 1.14204 -0.00003 0.00000 -0.00041 -0.00041 1.14163 D26 1.06605 0.00024 0.00000 0.00475 0.00476 1.07081 D27 -1.03628 0.00024 0.00000 0.00427 0.00428 -1.03201 D28 -3.11745 0.00048 0.00000 0.00769 0.00770 -3.10975 D29 3.12279 -0.00035 0.00000 -0.01222 -0.01223 3.11057 D30 1.02046 -0.00035 0.00000 -0.01270 -0.01270 1.00775 D31 -1.06071 -0.00011 0.00000 -0.00928 -0.00928 -1.06999 D32 -1.10752 -0.00018 0.00000 -0.00539 -0.00539 -1.11291 D33 3.07333 -0.00019 0.00000 -0.00587 -0.00587 3.06746 D34 0.99217 0.00005 0.00000 -0.00245 -0.00245 0.98972 D35 3.13128 -0.00002 0.00000 -0.00239 -0.00239 3.12889 D36 -1.07185 -0.00005 0.00000 -0.00287 -0.00286 -1.07471 D37 1.02540 -0.00009 0.00000 -0.00354 -0.00354 1.02186 D38 -1.05751 0.00011 0.00000 -0.00135 -0.00135 -1.05886 D39 1.02255 0.00008 0.00000 -0.00182 -0.00182 1.02072 D40 3.11979 0.00004 0.00000 -0.00250 -0.00250 3.11729 D41 1.03997 -0.00008 0.00000 -0.00386 -0.00386 1.03611 D42 3.12003 -0.00011 0.00000 -0.00433 -0.00433 3.11570 D43 -1.06591 -0.00015 0.00000 -0.00501 -0.00501 -1.07092 D44 3.10095 0.00008 0.00000 0.00082 0.00082 3.10177 D45 -1.08539 0.00001 0.00000 -0.00033 -0.00033 -1.08572 D46 1.00359 0.00001 0.00000 -0.00025 -0.00025 1.00334 D47 0.99081 0.00007 0.00000 -0.00039 -0.00039 0.99042 D48 3.08765 0.00000 0.00000 -0.00154 -0.00154 3.08612 D49 -1.10655 0.00000 0.00000 -0.00146 -0.00146 -1.10801 D50 -1.10820 -0.00004 0.00000 -0.00098 -0.00098 -1.10919 D51 0.98864 -0.00011 0.00000 -0.00213 -0.00213 0.98651 D52 3.07762 -0.00010 0.00000 -0.00205 -0.00205 3.07557 D53 1.17116 0.00008 0.00000 0.00723 0.00723 1.17839 D54 -1.95889 0.00002 0.00000 0.00336 0.00336 -1.95553 D55 -3.00377 0.00014 0.00000 0.00937 0.00937 -2.99440 D56 0.14936 0.00007 0.00000 0.00551 0.00551 0.15487 D57 -0.90404 0.00006 0.00000 0.00845 0.00845 -0.89559 D58 2.24909 0.00000 0.00000 0.00458 0.00458 2.25368 D59 -3.12969 -0.00007 0.00000 -0.00353 -0.00353 -3.13321 D60 0.01453 -0.00003 0.00000 -0.00192 -0.00192 0.01262 D61 0.00090 0.00000 0.00000 0.00017 0.00017 0.00107 D62 -3.13806 0.00003 0.00000 0.00178 0.00178 -3.13628 D63 3.13077 0.00005 0.00000 0.00316 0.00316 3.13394 D64 -0.01308 0.00004 0.00000 0.00251 0.00251 -0.01056 D65 0.00034 0.00000 0.00000 -0.00057 -0.00057 -0.00022 D66 3.13968 -0.00002 0.00000 -0.00122 -0.00122 3.13846 D67 -0.00134 0.00001 0.00000 0.00031 0.00031 -0.00103 D68 -3.14109 0.00002 0.00000 0.00078 0.00078 -3.14032 D69 3.13766 -0.00003 0.00000 -0.00128 -0.00128 3.13637 D70 -0.00209 -0.00002 0.00000 -0.00082 -0.00081 -0.00291 D71 0.00051 -0.00001 0.00000 -0.00040 -0.00040 0.00012 D72 -3.14034 0.00001 0.00000 0.00036 0.00036 -3.13998 D73 3.14026 -0.00002 0.00000 -0.00086 -0.00086 3.13940 D74 -0.00059 0.00000 0.00000 -0.00011 -0.00011 -0.00070 D75 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D76 -3.14020 0.00002 0.00000 0.00089 0.00089 -3.13931 D77 3.14156 -0.00002 0.00000 -0.00075 -0.00075 3.14081 D78 0.00065 0.00000 0.00000 0.00013 0.00013 0.00079 D79 -0.00115 0.00001 0.00000 0.00049 0.00049 -0.00066 D80 -3.14051 0.00002 0.00000 0.00113 0.00113 -3.13938 D81 3.13976 -0.00001 0.00000 -0.00039 -0.00039 3.13937 D82 0.00040 0.00000 0.00000 0.00025 0.00025 0.00065 Item Value Threshold Converged? Maximum Force 0.008026 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.126262 0.001800 NO RMS Displacement 0.023466 0.001200 NO Predicted change in Energy=-6.037257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035240 0.005311 0.009409 2 6 0 -0.017320 0.004554 1.345157 3 6 0 1.149297 0.000942 2.291247 4 1 0 2.079321 -0.001036 1.701555 5 6 0 1.134204 -1.251121 3.195950 6 1 0 1.185847 -2.168044 2.596128 7 1 0 1.979000 -1.252319 3.893501 8 1 0 0.212647 -1.302665 3.789265 9 14 0 1.205177 1.640412 3.300613 10 6 0 -0.366624 1.830386 4.342118 11 1 0 -0.340839 2.754544 4.931612 12 1 0 -1.252901 1.877623 3.698613 13 1 0 -0.510359 0.996168 5.038584 14 6 0 1.352918 3.096143 2.100239 15 1 0 1.347138 4.052365 2.636264 16 1 0 2.281205 3.049580 1.518410 17 1 0 0.519158 3.097650 1.389185 18 6 0 2.724581 1.607418 4.435196 19 6 0 4.024432 1.651603 3.894167 20 6 0 5.156879 1.618555 4.708225 21 6 0 5.016654 1.541076 6.095536 22 6 0 3.740723 1.497056 6.658114 23 6 0 2.612422 1.529618 5.835331 24 1 0 1.628605 1.496270 6.297256 25 1 0 3.622950 1.438836 7.737472 26 1 0 5.896794 1.516639 6.733119 27 1 0 6.147785 1.655313 4.262165 28 1 0 4.160604 1.717105 2.815805 29 6 0 -1.144509 -0.009563 -0.916835 30 1 0 -1.116358 0.844573 -1.606905 31 1 0 -1.148511 -0.915559 -1.538908 32 1 0 -2.094111 0.027831 -0.371254 33 1 0 1.015683 0.019070 -0.475406 34 1 0 -1.003858 -0.025706 1.820483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336782 0.000000 3 C 2.539277 1.502030 0.000000 4 H 2.653614 2.126723 1.101220 0.000000 5 C 3.597276 2.515584 1.544791 2.165450 0.000000 6 H 3.569101 2.780777 2.190614 2.508880 1.096905 7 H 4.521726 3.472618 2.196882 2.525945 1.095563 8 H 4.003697 2.781253 2.195623 3.088242 1.097245 9 Si 3.856726 2.827427 1.926085 2.452644 2.894297 10 C 4.718555 3.526678 3.138623 4.038481 3.614122 11 H 5.650469 4.530979 4.095651 4.887091 4.607996 12 H 4.333022 3.251738 3.357553 4.315240 3.967364 13 H 5.154812 3.855878 3.360475 4.340117 3.339191 14 C 3.957409 3.464913 3.107766 3.206108 4.488554 15 H 5.000009 4.462452 4.070898 4.223723 5.337186 16 H 4.072961 3.819086 3.342557 3.062770 4.756657 17 H 3.420602 3.139585 3.286395 3.483323 4.749158 18 C 5.420968 4.431200 3.107861 3.236707 3.498038 19 C 5.806486 5.054303 3.682450 3.364851 4.155326 20 C 7.135307 6.378680 4.951683 4.597228 5.167584 21 C 8.013364 7.089986 5.639245 5.505734 5.592618 22 C 7.756364 6.676673 5.293711 5.438015 5.131568 23 C 6.550324 5.422456 4.127726 4.440180 4.109011 24 H 6.655734 5.427483 4.302773 4.854435 4.172612 25 H 8.640001 7.494693 6.152062 6.394397 5.835679 26 H 9.047111 8.142069 6.675800 6.495620 6.546321 27 H 7.627034 7.017297 5.621952 5.084546 5.892382 28 H 5.274915 4.748757 3.505474 2.919812 4.256051 29 C 1.499985 2.527323 3.943786 4.153206 4.863024 30 H 2.154764 3.260090 4.586991 4.676892 5.703015 31 H 2.155586 3.231723 4.559603 4.664317 5.267093 32 H 2.163226 2.694378 4.196347 4.659925 4.978221 33 H 1.093848 2.093264 2.769937 2.422992 3.886681 34 H 2.088224 1.095495 2.204179 3.085570 2.822209 6 7 8 9 10 6 H 0.000000 7 H 1.775055 0.000000 8 H 1.766231 1.770141 0.000000 9 Si 3.873114 3.052574 3.144138 0.000000 10 C 4.630993 3.899523 3.233762 1.895095 0.000000 11 H 5.658368 4.744921 4.251147 2.508309 1.096465 12 H 4.850813 4.503298 3.502896 2.501364 1.096274 13 H 4.342228 3.544547 2.714438 2.525601 1.096196 14 C 5.290130 4.745196 4.847942 1.892585 3.095963 15 H 6.222629 5.488130 5.594000 2.505800 3.283917 16 H 5.439199 4.923284 5.327077 2.513929 4.058419 17 H 5.443227 5.227329 5.021664 2.499545 3.333225 18 C 4.472581 3.004566 3.898156 1.896564 3.100634 19 C 4.932765 3.551979 4.823734 2.881081 4.417465 20 C 5.879488 4.359428 5.815793 4.194972 5.539675 21 C 6.377971 4.677537 6.040218 4.727453 5.669026 22 C 6.038218 4.278530 5.340042 4.209792 4.727076 23 C 5.118619 3.451246 4.238766 2.901277 3.345873 24 H 5.227005 3.668181 4.016092 3.029841 2.813386 25 H 6.736652 4.972022 5.893584 5.056874 5.253422 26 H 7.272180 5.574915 6.994590 5.814524 6.711612 27 H 6.481864 5.095979 6.648243 5.035293 6.517252 28 H 4.898144 3.839050 5.064879 2.995909 4.778940 29 C 4.736086 5.868567 5.065705 5.101991 5.625577 30 H 5.660520 6.650764 5.957813 5.486950 6.076578 31 H 4.910852 6.277404 5.512896 5.957667 6.537433 32 H 4.938152 6.034662 4.939764 5.193104 5.333788 33 H 3.774486 4.650995 4.536438 4.113755 5.329182 34 H 3.160070 3.833982 2.643220 3.137925 3.195276 11 12 13 14 15 11 H 0.000000 12 H 1.766673 0.000000 13 H 1.769764 1.767443 0.000000 14 C 3.316953 3.290878 4.063935 0.000000 15 H 3.130852 3.552223 4.308339 1.096229 0.000000 16 H 4.314176 4.314704 4.939733 1.096544 1.768518 17 H 3.661436 3.156282 4.335234 1.095791 1.775454 18 C 3.310457 4.054125 3.347019 3.090272 3.333358 19 C 4.620429 5.285789 4.722670 3.527302 3.809709 20 C 5.618298 6.493975 5.710874 4.843033 4.972985 21 C 5.615154 6.720552 5.653489 5.639467 5.633692 22 C 4.606650 5.817195 4.576621 5.388219 5.332367 23 C 3.322484 4.430281 3.266670 4.241610 4.266056 24 H 2.706833 3.898904 2.531703 4.500061 4.473893 25 H 5.031457 6.346561 4.956227 6.299056 6.167024 26 H 6.609531 7.775389 6.647853 6.678714 6.626727 27 H 6.615036 7.425440 6.735590 5.453499 5.606748 28 H 5.080936 5.487363 5.222872 3.208876 3.660775 29 C 6.518475 4.987543 6.072946 4.998529 5.944079 30 H 6.855773 5.406880 6.674784 4.990972 5.862015 31 H 7.482621 5.936698 6.879342 5.966095 6.952740 32 H 6.215249 4.548976 5.719467 5.234962 6.089682 33 H 6.209574 5.101286 5.804103 4.026916 5.104882 34 H 4.224750 2.685527 3.412322 3.921556 4.777379 16 17 18 19 20 16 H 0.000000 17 H 1.767433 0.000000 18 C 3.283909 4.045104 0.000000 19 C 3.261503 4.544550 1.408644 0.000000 20 C 4.526837 5.891706 2.447599 1.395069 0.000000 21 C 5.541512 6.693291 2.831030 2.417178 1.396532 22 C 5.563909 6.379812 2.446648 2.782765 2.412950 23 C 4.588660 5.158362 1.406773 2.403491 2.784338 24 H 5.067153 5.280574 2.163513 3.396904 3.871524 25 H 6.562889 7.258508 3.426444 3.870072 3.400232 26 H 6.528062 7.744431 3.918116 3.403470 2.158254 27 H 4.941924 6.481959 3.427909 2.155009 1.087297 28 H 2.644025 4.147443 2.167169 1.088897 2.140917 29 C 5.198489 4.211923 6.799170 7.254183 8.602299 30 H 5.115963 4.089965 7.200119 7.572371 8.934954 31 H 6.068976 5.240295 7.553553 7.928932 9.230728 32 H 5.643154 4.399103 6.986905 7.633284 8.994908 33 H 3.841983 3.633303 5.436652 5.550757 6.824799 34 H 4.510019 3.501565 4.837879 5.691857 6.999809 21 22 23 24 25 21 C 0.000000 22 C 1.395145 0.000000 23 C 2.418298 1.396816 0.000000 24 H 3.394344 2.142723 1.087375 0.000000 25 H 2.156112 1.087324 2.155817 2.460677 0.000000 26 H 1.087086 2.157465 3.404892 4.290435 2.486996 27 H 2.157258 3.399936 3.871620 4.958819 4.301095 28 H 3.394178 3.871441 3.398463 4.310486 4.958761 29 C 9.462439 9.138668 7.878792 7.874059 9.986168 30 H 9.870488 9.608720 8.352243 8.392573 10.494359 31 H 10.115782 9.844617 8.631507 8.656487 10.693982 32 H 9.729967 9.252887 7.932750 7.777143 10.021335 33 H 7.842292 7.778007 6.682569 6.958933 8.732980 34 H 7.548341 6.944964 5.622768 5.411818 7.652646 26 27 28 29 30 26 H 0.000000 27 H 2.487538 0.000000 28 H 4.289509 2.458589 0.000000 29 C 10.508618 9.097879 6.712542 0.000000 30 H 10.917508 9.373955 6.940317 1.098425 0.000000 31 H 11.134556 9.669424 7.353989 1.099008 1.761739 32 H 10.795519 9.594067 7.220281 1.095811 1.774796 33 H 8.833504 7.173586 4.858593 2.205019 2.550949 34 H 8.609984 7.741681 5.540734 2.740977 3.537942 31 32 33 34 31 H 0.000000 32 H 1.774136 0.000000 33 H 2.586176 3.111550 0.000000 34 H 3.478257 2.448516 3.058048 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2111740 0.2966007 0.2917933 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.9075845478 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004976 -0.000619 0.000081 Rot= 1.000000 0.000072 -0.000093 0.000136 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943642972 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003578721 0.001179778 -0.001228563 2 6 -0.003703074 -0.002190178 0.001239532 3 6 0.001075333 0.002498459 0.000877904 4 1 -0.000201915 -0.001276298 -0.000248214 5 6 0.000340237 0.000192029 -0.000031722 6 1 -0.000008668 0.000007297 -0.000071505 7 1 -0.000005957 -0.000054788 0.000048914 8 1 -0.000004928 0.000024676 0.000028952 9 14 0.000408595 -0.000449241 0.000068649 10 6 0.000028069 0.000046731 0.000036577 11 1 0.000014146 -0.000021803 0.000012593 12 1 -0.000033349 0.000025772 -0.000060273 13 1 -0.000059017 -0.000017091 -0.000023639 14 6 -0.000071792 -0.000029894 -0.000002489 15 1 -0.000007918 -0.000017454 0.000028289 16 1 0.000013576 -0.000017553 0.000023565 17 1 0.000056384 0.000107321 -0.000056326 18 6 -0.000143688 0.000172072 0.000166951 19 6 -0.000064873 0.000103580 -0.000060221 20 6 -0.000007415 -0.000010506 0.000006756 21 6 0.000036742 0.000002774 0.000004888 22 6 0.000004731 -0.000006591 -0.000011965 23 6 0.000176946 -0.000056057 -0.000082175 24 1 -0.000023438 -0.000027551 0.000016439 25 1 -0.000000414 -0.000010924 0.000004575 26 1 -0.000000500 -0.000004885 0.000006332 27 1 0.000004023 -0.000002586 -0.000010733 28 1 0.000009172 -0.000035872 0.000011872 29 6 -0.001012644 0.000188714 -0.000285241 30 1 -0.000543571 -0.000001838 -0.000313345 31 1 -0.000120189 0.000191393 -0.000282725 32 1 0.000290551 -0.000109119 0.000237702 33 1 -0.000614915 -0.000371309 0.000597096 34 1 0.000591039 -0.000029058 -0.000648453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703074 RMS 0.000699031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001602247 RMS 0.000342569 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.85D-04 DEPred=-6.04D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2608D-01 Trust test= 1.14D+00 RLast= 1.09D-01 DXMaxT set to 3.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00430 0.00700 0.00811 0.00835 Eigenvalues --- 0.00861 0.01234 0.01507 0.01607 0.02008 Eigenvalues --- 0.02058 0.02071 0.02111 0.02139 0.02143 Eigenvalues --- 0.02143 0.02147 0.02926 0.03662 0.04216 Eigenvalues --- 0.04888 0.05041 0.05350 0.05432 0.05569 Eigenvalues --- 0.05670 0.05787 0.05795 0.05859 0.05862 Eigenvalues --- 0.07036 0.07183 0.14694 0.15208 0.15301 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16223 0.17166 0.17891 Eigenvalues --- 0.18287 0.19151 0.19776 0.19873 0.19980 Eigenvalues --- 0.22000 0.22000 0.22001 0.23462 0.24995 Eigenvalues --- 0.28095 0.31899 0.33084 0.33804 0.33816 Eigenvalues --- 0.33865 0.33969 0.34029 0.34068 0.34079 Eigenvalues --- 0.34092 0.34095 0.34107 0.34149 0.34165 Eigenvalues --- 0.34388 0.34628 0.34942 0.35105 0.35124 Eigenvalues --- 0.35125 0.35152 0.36433 0.41328 0.41509 Eigenvalues --- 0.44870 0.45525 0.46249 0.46373 0.59007 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.68968253D-05 EMin= 2.29972367D-03 Quartic linear search produced a step of 0.15952. Iteration 1 RMS(Cart)= 0.00807817 RMS(Int)= 0.00004512 Iteration 2 RMS(Cart)= 0.00005664 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52615 0.00134 -0.00138 0.00342 0.00205 2.52820 R2 2.83456 0.00148 -0.00105 0.00588 0.00483 2.83939 R3 2.06707 -0.00082 0.00091 -0.00319 -0.00229 2.06479 R4 2.83842 0.00160 -0.00112 0.00641 0.00530 2.84372 R5 2.07019 -0.00081 0.00093 -0.00321 -0.00227 2.06791 R6 2.08100 -0.00004 0.00066 -0.00046 0.00020 2.08120 R7 2.91923 -0.00015 -0.00002 -0.00060 -0.00061 2.91862 R8 3.63977 -0.00013 0.00018 -0.00093 -0.00075 3.63903 R9 2.07285 0.00003 0.00001 0.00010 0.00011 2.07296 R10 2.07031 0.00003 -0.00003 0.00011 0.00008 2.07039 R11 2.07349 0.00002 -0.00006 0.00010 0.00005 2.07354 R12 3.58121 0.00002 0.00007 0.00009 0.00017 3.58138 R13 3.57647 0.00004 -0.00010 0.00030 0.00019 3.57666 R14 3.58399 0.00001 -0.00002 0.00008 0.00006 3.58405 R15 2.07202 -0.00001 0.00001 -0.00004 -0.00003 2.07199 R16 2.07166 0.00007 -0.00002 0.00023 0.00022 2.07187 R17 2.07151 0.00000 -0.00003 0.00002 -0.00001 2.07150 R18 2.07157 -0.00001 0.00001 -0.00002 -0.00001 2.07156 R19 2.07217 0.00000 0.00000 0.00001 0.00001 2.07218 R20 2.07074 0.00000 -0.00001 -0.00001 -0.00002 2.07073 R21 2.66195 -0.00001 0.00006 -0.00006 0.00000 2.66195 R22 2.65842 -0.00006 0.00007 -0.00019 -0.00012 2.65830 R23 2.63630 0.00001 -0.00002 0.00005 0.00003 2.63633 R24 2.05772 -0.00001 0.00000 -0.00005 -0.00004 2.05767 R25 2.63906 -0.00001 -0.00004 0.00000 -0.00003 2.63903 R26 2.05469 0.00001 0.00000 0.00002 0.00002 2.05471 R27 2.63644 -0.00001 0.00000 -0.00001 -0.00001 2.63643 R28 2.05430 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.63960 0.00001 0.00001 0.00002 0.00003 2.63963 R30 2.05475 0.00001 0.00000 0.00002 0.00002 2.05477 R31 2.05484 0.00003 -0.00003 0.00012 0.00009 2.05493 R32 2.07572 0.00018 -0.00001 0.00061 0.00060 2.07632 R33 2.07682 0.00001 0.00003 0.00001 0.00005 2.07687 R34 2.07078 -0.00014 0.00061 -0.00079 -0.00017 2.07061 A1 2.19703 -0.00150 -0.00579 -0.00493 -0.01072 2.18631 A2 2.06932 0.00048 0.00371 0.00007 0.00378 2.07309 A3 2.01684 0.00102 0.00208 0.00486 0.00694 2.02379 A4 2.21286 -0.00150 -0.00574 -0.00493 -0.01067 2.20219 A5 2.05893 0.00042 0.00351 -0.00032 0.00319 2.06212 A6 2.01095 0.00109 0.00223 0.00529 0.00752 2.01847 A7 1.89511 -0.00031 -0.00276 -0.00363 -0.00639 1.88873 A8 1.94255 0.00004 0.00053 0.00196 0.00247 1.94502 A9 1.92898 0.00048 0.00057 0.00404 0.00460 1.93358 A10 1.89695 -0.00028 0.00039 -0.00204 -0.00165 1.89530 A11 1.83139 0.00041 0.00046 -0.00014 0.00032 1.83171 A12 1.96413 -0.00035 0.00066 -0.00062 0.00002 1.96415 A13 1.93564 -0.00010 -0.00010 -0.00066 -0.00077 1.93488 A14 1.94576 0.00012 -0.00006 0.00100 0.00093 1.94669 A15 1.94224 -0.00002 0.00008 -0.00029 -0.00021 1.94202 A16 1.88699 0.00000 -0.00001 0.00016 0.00015 1.88714 A17 1.87126 0.00005 0.00011 0.00008 0.00019 1.87145 A18 1.87895 -0.00005 0.00000 -0.00029 -0.00029 1.87866 A19 1.92759 -0.00010 0.00014 -0.00041 -0.00028 1.92731 A20 1.90139 0.00007 0.00009 0.00021 0.00030 1.90169 A21 1.89857 0.00010 -0.00006 0.00153 0.00148 1.90005 A22 1.91369 0.00000 -0.00005 -0.00066 -0.00071 1.91298 A23 1.91499 0.00009 0.00034 0.00079 0.00113 1.91612 A24 1.90739 -0.00016 -0.00047 -0.00147 -0.00194 1.90545 A25 1.93956 -0.00001 -0.00001 0.00000 -0.00001 1.93955 A26 1.93077 -0.00006 -0.00012 -0.00049 -0.00061 1.93016 A27 1.96237 0.00007 0.00015 0.00049 0.00064 1.96301 A28 1.87369 0.00002 0.00001 -0.00003 -0.00002 1.87366 A29 1.87855 -0.00001 0.00007 0.00012 0.00019 1.87874 A30 1.87521 -0.00001 -0.00010 -0.00010 -0.00020 1.87501 A31 1.93949 -0.00007 -0.00010 -0.00055 -0.00066 1.93883 A32 1.94976 -0.00008 -0.00020 -0.00055 -0.00076 1.94901 A33 1.93181 0.00022 0.00033 0.00162 0.00195 1.93376 A34 1.87649 0.00004 0.00002 -0.00016 -0.00014 1.87635 A35 1.88818 -0.00006 0.00002 -0.00020 -0.00018 1.88799 A36 1.87536 -0.00006 -0.00006 -0.00019 -0.00025 1.87511 A37 2.10476 -0.00024 -0.00029 -0.00096 -0.00125 2.10351 A38 2.13234 0.00028 0.00034 0.00115 0.00150 2.13384 A39 2.04606 -0.00004 -0.00005 -0.00020 -0.00025 2.04580 A40 2.12256 0.00003 0.00004 0.00012 0.00016 2.12273 A41 2.09168 0.00000 0.00005 -0.00001 0.00004 2.09171 A42 2.06893 -0.00003 -0.00009 -0.00010 -0.00020 2.06874 A43 2.09379 0.00001 0.00000 0.00004 0.00004 2.09384 A44 2.09393 -0.00001 0.00000 -0.00006 -0.00006 2.09387 A45 2.09546 0.00000 0.00000 0.00002 0.00002 2.09548 A46 2.08766 -0.00004 -0.00001 -0.00017 -0.00018 2.08748 A47 2.09738 0.00003 0.00002 0.00016 0.00017 2.09756 A48 2.09814 0.00001 -0.00001 0.00002 0.00001 2.09815 A49 2.09495 0.00001 0.00004 0.00003 0.00007 2.09503 A50 2.09559 0.00000 -0.00001 0.00001 0.00000 2.09559 A51 2.09264 -0.00001 -0.00003 -0.00004 -0.00007 2.09257 A52 2.12134 0.00004 -0.00002 0.00018 0.00015 2.12149 A53 2.09051 -0.00001 0.00012 -0.00012 0.00001 2.09052 A54 2.07133 -0.00002 -0.00010 -0.00006 -0.00016 2.07117 A55 1.93914 0.00092 0.00104 0.00665 0.00769 1.94683 A56 1.93967 0.00036 0.00008 0.00263 0.00269 1.94236 A57 1.95389 -0.00075 -0.00249 -0.00477 -0.00725 1.94664 A58 1.86035 -0.00049 0.00035 -0.00252 -0.00219 1.85817 A59 1.88437 -0.00012 0.00055 -0.00128 -0.00072 1.88365 A60 1.88262 0.00006 0.00061 -0.00089 -0.00029 1.88233 D1 3.12636 0.00034 -0.00243 0.00546 0.00303 3.12940 D2 0.01833 -0.00016 -0.00271 0.00389 0.00118 0.01951 D3 -0.01659 0.00037 -0.00338 0.00843 0.00505 -0.01154 D4 -3.12463 -0.00013 -0.00366 0.00685 0.00320 -3.12143 D5 2.15700 -0.00020 -0.00486 -0.01642 -0.02129 2.13571 D6 -2.05778 0.00002 -0.00370 -0.01355 -0.01724 -2.07502 D7 0.04867 -0.00017 -0.00459 -0.01614 -0.02072 0.02796 D8 -0.98326 -0.00023 -0.00393 -0.01931 -0.02325 -1.00652 D9 1.08514 -0.00001 -0.00277 -0.01644 -0.01920 1.06594 D10 -3.09159 -0.00020 -0.00366 -0.01903 -0.02268 -3.11427 D11 0.00000 -0.00098 0.00000 0.00000 0.00000 0.00001 D12 -2.08734 -0.00047 0.00096 0.00365 0.00461 -2.08273 D13 1.99994 -0.00041 -0.00071 -0.00004 -0.00075 1.99918 D14 3.10884 -0.00050 0.00030 0.00145 0.00175 3.11059 D15 1.02149 0.00001 0.00126 0.00509 0.00636 1.02785 D16 -1.17442 0.00007 -0.00041 0.00141 0.00100 -1.17342 D17 1.04682 -0.00033 -0.00160 -0.00699 -0.00860 1.03823 D18 -3.13265 -0.00032 -0.00173 -0.00657 -0.00830 -3.14096 D19 -1.03466 -0.00031 -0.00172 -0.00646 -0.00819 -1.04285 D20 -1.03943 0.00020 0.00123 -0.00240 -0.00117 -1.04060 D21 1.06428 0.00022 0.00110 -0.00198 -0.00088 1.06341 D22 -3.12091 0.00022 0.00111 -0.00187 -0.00076 -3.12167 D23 -3.06007 0.00008 0.00005 -0.00060 -0.00055 -3.06062 D24 -0.95636 0.00009 -0.00007 -0.00018 -0.00026 -0.95662 D25 1.14163 0.00010 -0.00007 -0.00007 -0.00014 1.14149 D26 1.07081 -0.00004 0.00076 -0.00286 -0.00210 1.06871 D27 -1.03201 -0.00002 0.00068 -0.00193 -0.00124 -1.03325 D28 -3.10975 0.00007 0.00123 -0.00117 0.00006 -3.10969 D29 3.11057 0.00006 -0.00195 -0.00522 -0.00717 3.10339 D30 1.00775 0.00008 -0.00203 -0.00429 -0.00632 1.00143 D31 -1.06999 0.00017 -0.00148 -0.00353 -0.00501 -1.07501 D32 -1.11291 -0.00021 -0.00086 -0.00808 -0.00894 -1.12186 D33 3.06746 -0.00019 -0.00094 -0.00715 -0.00809 3.05937 D34 0.98972 -0.00010 -0.00039 -0.00639 -0.00679 0.98293 D35 3.12889 0.00003 -0.00038 -0.00143 -0.00181 3.12708 D36 -1.07471 0.00001 -0.00046 -0.00179 -0.00224 -1.07695 D37 1.02186 0.00000 -0.00056 -0.00193 -0.00249 1.01937 D38 -1.05886 0.00005 -0.00022 -0.00184 -0.00206 -1.06092 D39 1.02072 0.00003 -0.00029 -0.00220 -0.00249 1.01823 D40 3.11729 0.00002 -0.00040 -0.00234 -0.00274 3.11455 D41 1.03611 -0.00009 -0.00062 -0.00357 -0.00418 1.03193 D42 3.11570 -0.00011 -0.00069 -0.00393 -0.00462 3.11108 D43 -1.07092 -0.00012 -0.00080 -0.00407 -0.00487 -1.07578 D44 3.10177 -0.00003 0.00013 -0.00073 -0.00060 3.10116 D45 -1.08572 -0.00008 -0.00005 -0.00169 -0.00174 -1.08746 D46 1.00334 -0.00006 -0.00004 -0.00120 -0.00124 1.00210 D47 0.99042 0.00005 -0.00006 0.00005 -0.00002 0.99040 D48 3.08612 0.00000 -0.00024 -0.00091 -0.00115 3.08497 D49 -1.10801 0.00003 -0.00023 -0.00042 -0.00065 -1.10866 D50 -1.10919 0.00004 -0.00016 0.00039 0.00023 -1.10896 D51 0.98651 -0.00001 -0.00034 -0.00057 -0.00091 0.98561 D52 3.07557 0.00001 -0.00033 -0.00008 -0.00041 3.07516 D53 1.17839 0.00006 0.00115 0.00508 0.00623 1.18462 D54 -1.95553 0.00007 0.00054 0.00572 0.00625 -1.94927 D55 -2.99440 0.00006 0.00149 0.00601 0.00750 -2.98690 D56 0.15487 0.00006 0.00088 0.00665 0.00753 0.16239 D57 -0.89559 0.00002 0.00135 0.00478 0.00612 -0.88947 D58 2.25368 0.00002 0.00073 0.00542 0.00615 2.25983 D59 -3.13321 0.00000 -0.00056 0.00022 -0.00034 -3.13355 D60 0.01262 -0.00002 -0.00031 -0.00083 -0.00113 0.01149 D61 0.00107 -0.00001 0.00003 -0.00039 -0.00036 0.00071 D62 -3.13628 -0.00002 0.00028 -0.00143 -0.00115 -3.13743 D63 3.13394 0.00000 0.00050 -0.00006 0.00044 3.13438 D64 -0.01056 0.00001 0.00040 0.00027 0.00067 -0.00989 D65 -0.00022 0.00001 -0.00009 0.00056 0.00047 0.00025 D66 3.13846 0.00001 -0.00019 0.00090 0.00070 3.13916 D67 -0.00103 0.00000 0.00005 -0.00014 -0.00009 -0.00113 D68 -3.14032 0.00000 0.00012 -0.00028 -0.00015 -3.14047 D69 3.13637 0.00001 -0.00020 0.00089 0.00069 3.13706 D70 -0.00291 0.00001 -0.00013 0.00076 0.00063 -0.00228 D71 0.00012 0.00001 -0.00006 0.00050 0.00044 0.00056 D72 -3.13998 0.00000 0.00006 0.00001 0.00007 -3.13991 D73 3.13940 0.00001 -0.00014 0.00064 0.00050 3.13990 D74 -0.00070 0.00000 -0.00002 0.00015 0.00013 -0.00057 D75 0.00072 -0.00001 0.00000 -0.00033 -0.00033 0.00038 D76 -3.13931 -0.00001 0.00014 -0.00055 -0.00041 -3.13972 D77 3.14081 0.00000 -0.00012 0.00016 0.00004 3.14085 D78 0.00079 0.00000 0.00002 -0.00006 -0.00004 0.00075 D79 -0.00066 0.00000 0.00008 -0.00021 -0.00013 -0.00080 D80 -3.13938 -0.00001 0.00018 -0.00054 -0.00036 -3.13974 D81 3.13937 0.00000 -0.00006 0.00001 -0.00005 3.13931 D82 0.00065 -0.00001 0.00004 -0.00032 -0.00028 0.00037 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.041363 0.001800 NO RMS Displacement 0.008076 0.001200 NO Predicted change in Energy=-6.385570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041711 0.000682 0.008806 2 6 0 -0.026347 0.002892 1.344936 3 6 0 1.141598 0.002461 2.293842 4 1 0 2.068462 0.000008 1.699003 5 6 0 1.133663 -1.249388 3.198378 6 1 0 1.181369 -2.165843 2.597414 7 1 0 1.983069 -1.250980 3.890373 8 1 0 0.216194 -1.301398 3.797999 9 14 0 1.203099 1.641615 3.302643 10 6 0 -0.369007 1.837546 4.342745 11 1 0 -0.339523 2.760749 4.933528 12 1 0 -1.254008 1.890214 3.697711 13 1 0 -0.518371 1.003021 5.037649 14 6 0 1.355952 3.097005 2.102334 15 1 0 1.352758 4.052866 2.639012 16 1 0 2.285156 3.047528 1.522199 17 1 0 0.523731 3.102475 1.389514 18 6 0 2.722966 1.607132 4.436616 19 6 0 4.021867 1.656167 3.893733 20 6 0 5.155801 1.622644 4.705725 21 6 0 5.018203 1.539884 6.092977 22 6 0 3.743277 1.490562 6.657377 23 6 0 2.613531 1.523513 5.836568 24 1 0 1.630598 1.485610 6.300131 25 1 0 3.627349 1.427822 7.736693 26 1 0 5.899416 1.515119 6.729072 27 1 0 6.145835 1.663091 4.258029 28 1 0 4.156254 1.725176 2.815390 29 6 0 -1.139295 -0.013794 -0.919979 30 1 0 -1.127352 0.848085 -1.601344 31 1 0 -1.137679 -0.911813 -1.553566 32 1 0 -2.085490 0.005943 -0.367780 33 1 0 1.024857 0.009372 -0.467854 34 1 0 -1.015771 -0.025334 1.811538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337864 0.000000 3 C 2.535971 1.504832 0.000000 4 H 2.639032 2.124522 1.101325 0.000000 5 C 3.595609 2.519737 1.544466 2.164016 0.000000 6 H 3.562800 2.780412 2.189814 2.506988 1.096961 7 H 4.516868 3.476952 2.197293 2.524751 1.095605 8 H 4.010467 2.788820 2.195201 3.087125 1.097269 9 Si 3.858866 2.833649 1.925691 2.452628 2.893716 10 C 4.725018 3.531322 3.138067 4.038214 3.618944 11 H 5.658286 4.536722 4.095096 4.886945 4.611098 12 H 4.342493 3.256484 3.357586 4.313527 3.975853 13 H 5.158259 3.857262 3.359329 4.341002 3.344470 14 C 3.961983 3.472454 3.107864 3.203394 4.487968 15 H 5.005699 4.469770 4.070565 4.221552 5.336177 16 H 4.075129 3.826784 3.342991 3.060326 4.753841 17 H 3.429260 3.148331 3.287804 3.479551 4.752128 18 C 5.419900 4.437430 3.109207 3.241257 3.495543 19 C 5.803011 5.061395 3.686508 3.372757 4.155417 20 C 7.130620 6.385386 4.955401 4.604887 5.167035 21 C 8.009480 7.096036 5.641379 5.511733 5.590026 22 C 7.754021 6.681711 5.293733 5.441712 5.126606 23 C 6.549511 5.427338 4.126874 4.442703 4.103540 24 H 6.656601 5.431194 4.299906 4.854803 4.165097 25 H 8.637927 7.498966 6.151036 6.397069 5.829428 26 H 9.042578 8.148032 6.678041 6.501797 6.543753 27 H 7.621012 7.024115 5.626553 5.093076 5.892983 28 H 5.270699 4.756327 3.511113 2.929403 4.258024 29 C 1.502539 2.523643 3.940988 4.141130 4.863527 30 H 2.162726 3.256859 4.586468 4.671697 5.705166 31 H 2.159771 3.236210 4.564378 4.657248 5.277681 32 H 2.160284 2.678335 4.183103 4.639714 4.965510 33 H 1.092637 2.095537 2.764171 2.405092 3.877830 34 H 2.090165 1.094292 2.210799 3.086389 2.835789 6 7 8 9 10 6 H 0.000000 7 H 1.775230 0.000000 8 H 1.766418 1.770006 0.000000 9 Si 3.872281 3.053012 3.143355 0.000000 10 C 4.634326 3.908439 3.239163 1.895184 0.000000 11 H 5.660552 4.751481 4.254325 2.508372 1.096448 12 H 4.857295 4.514741 3.515386 2.501051 1.096389 13 H 4.345752 3.557241 2.717842 2.526164 1.096190 14 C 5.288965 4.742924 4.849771 1.892687 3.095346 15 H 6.221209 5.485798 5.594923 2.505381 3.282503 16 H 5.436329 4.916978 5.326634 2.513448 4.057601 17 H 5.444878 5.228435 5.028864 2.501143 3.334457 18 C 4.471524 3.002438 3.892465 1.896596 3.101967 19 C 4.935244 3.550804 4.820736 2.880113 4.417498 20 C 5.881643 4.357607 5.811514 4.194384 5.540889 21 C 6.377513 4.674658 6.033166 4.727720 5.672209 22 C 6.034565 4.274424 5.330234 4.210649 4.731680 23 C 5.114152 3.447168 4.228842 2.902420 3.350472 24 H 5.219677 3.663345 4.003575 3.031835 2.820219 25 H 6.731229 4.967275 5.882001 5.058014 5.259052 26 H 7.271867 5.572009 6.987343 5.814793 6.715032 27 H 6.485699 5.094663 6.645333 5.034268 6.517728 28 H 4.902804 3.838727 5.064558 2.994249 4.777388 29 C 4.731686 5.866794 5.074898 5.104677 5.631791 30 H 5.660700 6.651297 5.964755 5.487238 6.073410 31 H 4.917439 6.284152 5.533895 5.965064 6.551054 32 H 4.917459 6.022035 4.935647 5.192519 5.337615 33 H 3.761904 4.636895 4.535367 4.112497 5.331692 34 H 3.166513 3.849260 2.663100 3.150475 3.208681 11 12 13 14 15 11 H 0.000000 12 H 1.766737 0.000000 13 H 1.769869 1.767401 0.000000 14 C 3.317132 3.288383 4.063733 0.000000 15 H 3.130205 3.548680 4.307683 1.096222 0.000000 16 H 4.313740 4.312530 4.939450 1.096551 1.768429 17 H 3.663608 3.155583 4.336193 1.095781 1.775323 18 C 3.310074 4.054927 3.351485 3.088254 3.330234 19 C 4.617683 5.284701 4.727463 3.520259 3.800347 20 C 5.616561 6.494100 5.717546 4.836345 4.963912 21 C 5.616053 6.723144 5.661766 5.635773 5.628538 22 C 4.610236 5.821701 4.585069 5.387800 5.331720 23 C 3.326674 4.434753 3.273835 4.242863 4.267498 24 H 2.715687 3.906052 2.538665 4.504833 4.480155 25 H 5.036914 6.352546 4.965108 6.300113 6.168548 26 H 6.610592 7.778260 6.656662 6.674738 6.621243 27 H 6.612187 7.424501 6.742042 5.444823 5.595161 28 H 5.076508 5.484220 5.226095 3.198758 3.648128 29 C 6.526965 4.996145 6.075589 5.003769 5.951005 30 H 6.854452 5.402042 6.668664 4.994164 5.865337 31 H 7.497143 5.953217 6.891606 5.971132 6.959024 32 H 6.224245 4.557418 5.715653 5.244012 6.102453 33 H 6.213416 5.107125 5.803400 4.031001 5.109792 34 H 4.238678 2.698838 3.422383 3.931747 4.788147 16 17 18 19 20 16 H 0.000000 17 H 1.767270 0.000000 18 C 3.280281 4.044442 0.000000 19 C 3.252111 4.538709 1.408642 0.000000 20 C 4.517271 5.885850 2.447723 1.395085 0.000000 21 C 5.534849 6.690631 2.831284 2.417205 1.396514 22 C 5.560604 6.380762 2.446713 2.782583 2.412803 23 C 4.587400 5.161073 1.406711 2.403251 2.784200 24 H 5.069188 5.287113 2.163498 3.396764 3.871429 25 H 6.560859 7.261102 3.426452 3.869900 3.400130 26 H 6.520942 7.741355 3.918375 3.403562 2.158346 27 H 4.930139 6.473659 3.427981 2.154993 1.087306 28 H 2.630963 4.138273 2.167170 1.088874 2.140788 29 C 5.202191 4.220254 6.799821 7.252461 8.599692 30 H 5.122429 4.093114 7.201254 7.573858 8.936279 31 H 6.070627 5.247524 7.558567 7.930227 9.230931 32 H 5.650293 4.414140 6.983357 7.627814 8.988353 33 H 3.844354 3.642558 5.430491 5.542332 6.814196 34 H 4.519106 3.511604 4.851199 5.704452 7.012877 21 22 23 24 25 21 C 0.000000 22 C 1.395141 0.000000 23 C 2.418359 1.396832 0.000000 24 H 3.394367 2.142676 1.087421 0.000000 25 H 2.156116 1.087336 2.155797 2.460502 0.000000 26 H 1.087091 2.157471 3.404949 4.290417 2.487008 27 H 2.157260 3.399842 3.871490 4.958734 4.301073 28 H 3.394093 3.871235 3.398261 4.310424 4.958567 29 C 9.460986 9.138869 7.880225 7.877214 9.986848 30 H 9.871627 9.609489 8.353020 8.393213 10.494867 31 H 10.118069 9.849605 8.638082 8.665537 10.699920 32 H 9.724033 9.248322 7.929550 7.775587 10.017024 33 H 7.831589 7.768697 6.675496 6.953547 8.723506 34 H 7.562372 6.959068 5.636632 5.425281 7.666661 26 27 28 29 30 26 H 0.000000 27 H 2.487704 0.000000 28 H 4.289481 2.458351 0.000000 29 C 10.506617 9.093779 6.709683 0.000000 30 H 10.918619 9.375272 6.942141 1.098743 0.000000 31 H 11.136103 9.667178 7.353041 1.099033 1.760577 32 H 10.788960 9.586394 7.214410 1.095719 1.774517 33 H 8.821811 7.161925 4.850704 2.210997 2.572984 34 H 8.624091 7.754011 5.551743 2.734333 3.524639 31 32 33 34 31 H 0.000000 32 H 1.773897 0.000000 33 H 2.589191 3.111959 0.000000 34 H 3.482044 2.427902 3.059574 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2092341 0.2965736 0.2917677 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7351615496 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000941 -0.000436 0.000597 Rot= 1.000000 0.000041 0.000005 0.000031 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943715203 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242069 0.001145718 -0.000649685 2 6 -0.000401356 -0.001924805 0.000477362 3 6 0.000357761 0.002257793 0.000251849 4 1 -0.000113313 -0.001137966 0.000005105 5 6 -0.000018385 0.000028116 -0.000050891 6 1 -0.000004222 -0.000014387 0.000015160 7 1 -0.000017944 0.000014750 -0.000010575 8 1 -0.000012969 -0.000050794 0.000054543 9 14 0.000076584 -0.000290893 -0.000070463 10 6 0.000032504 0.000030619 0.000025399 11 1 0.000008496 -0.000024108 0.000033017 12 1 0.000016633 0.000011155 -0.000039156 13 1 -0.000047987 -0.000014238 -0.000001417 14 6 -0.000012998 -0.000014233 -0.000014541 15 1 -0.000001226 0.000007704 0.000017004 16 1 0.000013058 0.000018080 0.000003959 17 1 0.000020456 0.000031855 -0.000014291 18 6 -0.000063529 0.000068064 0.000072022 19 6 -0.000007318 0.000052761 -0.000057538 20 6 0.000010022 -0.000002624 0.000000088 21 6 0.000012140 -0.000013697 -0.000002537 22 6 -0.000015799 -0.000001857 -0.000004245 23 6 0.000065174 -0.000059346 -0.000034002 24 1 -0.000025190 -0.000011260 0.000001781 25 1 -0.000002951 -0.000007636 -0.000004516 26 1 -0.000000905 -0.000000977 -0.000003648 27 1 -0.000000830 0.000002200 -0.000008767 28 1 0.000004775 0.000001899 0.000013906 29 6 -0.000240636 -0.000096421 -0.000016524 30 1 -0.000030826 0.000070323 0.000089942 31 1 0.000042819 0.000091940 -0.000067740 32 1 0.000076904 -0.000038468 -0.000046562 33 1 -0.000220246 -0.000140147 0.000282936 34 1 0.000259236 0.000010877 -0.000246975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257793 RMS 0.000357212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901289 RMS 0.000127605 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.22D-05 DEPred=-6.39D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 5.4840D-01 1.9575D-01 Trust test= 1.13D+00 RLast= 6.53D-02 DXMaxT set to 3.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00427 0.00597 0.00803 0.00834 Eigenvalues --- 0.00861 0.01231 0.01507 0.01607 0.02008 Eigenvalues --- 0.02058 0.02071 0.02111 0.02139 0.02143 Eigenvalues --- 0.02143 0.02147 0.02920 0.03682 0.04233 Eigenvalues --- 0.04889 0.05043 0.05346 0.05438 0.05545 Eigenvalues --- 0.05665 0.05790 0.05802 0.05850 0.05865 Eigenvalues --- 0.07073 0.07177 0.14596 0.15268 0.15438 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16150 0.16309 0.17197 0.17917 Eigenvalues --- 0.18349 0.19753 0.19872 0.19937 0.20315 Eigenvalues --- 0.22000 0.22000 0.22002 0.23464 0.24989 Eigenvalues --- 0.28104 0.31900 0.33108 0.33806 0.33822 Eigenvalues --- 0.33873 0.33972 0.34029 0.34068 0.34079 Eigenvalues --- 0.34092 0.34095 0.34107 0.34149 0.34167 Eigenvalues --- 0.34385 0.34627 0.34942 0.35106 0.35124 Eigenvalues --- 0.35125 0.35152 0.35900 0.41329 0.41509 Eigenvalues --- 0.44870 0.45525 0.46250 0.46373 0.58587 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.25145301D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18351 -0.18351 Iteration 1 RMS(Cart)= 0.00592839 RMS(Int)= 0.00002299 Iteration 2 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52820 0.00040 0.00038 0.00037 0.00075 2.52895 R2 2.83939 0.00014 0.00089 -0.00022 0.00066 2.84005 R3 2.06479 -0.00032 -0.00042 -0.00068 -0.00110 2.06369 R4 2.84372 0.00031 0.00097 0.00034 0.00131 2.84503 R5 2.06791 -0.00034 -0.00042 -0.00074 -0.00116 2.06675 R6 2.08120 -0.00010 0.00004 -0.00026 -0.00022 2.08098 R7 2.91862 0.00003 -0.00011 0.00020 0.00009 2.91870 R8 3.63903 -0.00020 -0.00014 -0.00115 -0.00129 3.63774 R9 2.07296 0.00000 0.00002 -0.00001 0.00001 2.07297 R10 2.07039 -0.00002 0.00001 -0.00008 -0.00006 2.07033 R11 2.07354 0.00005 0.00001 0.00014 0.00015 2.07369 R12 3.58138 0.00000 0.00003 -0.00001 0.00002 3.58139 R13 3.57666 0.00005 0.00004 0.00023 0.00026 3.57692 R14 3.58405 -0.00005 0.00001 -0.00028 -0.00027 3.58377 R15 2.07199 0.00000 -0.00001 0.00000 -0.00001 2.07198 R16 2.07187 0.00001 0.00004 0.00002 0.00006 2.07193 R17 2.07150 0.00001 0.00000 0.00004 0.00004 2.07154 R18 2.07156 0.00001 0.00000 0.00004 0.00004 2.07160 R19 2.07218 0.00001 0.00000 0.00004 0.00004 2.07222 R20 2.07073 0.00000 0.00000 -0.00001 -0.00002 2.07071 R21 2.66195 0.00002 0.00000 0.00005 0.00005 2.66199 R22 2.65830 -0.00005 -0.00002 -0.00010 -0.00013 2.65817 R23 2.63633 0.00000 0.00001 0.00000 0.00001 2.63633 R24 2.05767 -0.00001 -0.00001 -0.00004 -0.00005 2.05763 R25 2.63903 0.00001 -0.00001 0.00002 0.00002 2.63904 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63643 0.00002 0.00000 0.00004 0.00004 2.63647 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63963 -0.00002 0.00001 -0.00005 -0.00005 2.63958 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05493 0.00003 0.00002 0.00007 0.00009 2.05501 R32 2.07632 -0.00001 0.00011 -0.00009 0.00002 2.07634 R33 2.07687 -0.00003 0.00001 -0.00010 -0.00009 2.07678 R34 2.07061 -0.00009 -0.00003 -0.00021 -0.00024 2.07037 A1 2.18631 0.00003 -0.00197 0.00057 -0.00140 2.18491 A2 2.07309 -0.00018 0.00069 -0.00118 -0.00049 2.07260 A3 2.02379 0.00015 0.00127 0.00061 0.00189 2.02567 A4 2.20219 0.00002 -0.00196 0.00048 -0.00148 2.20072 A5 2.06212 -0.00011 0.00059 -0.00073 -0.00015 2.06198 A6 2.01847 0.00011 0.00138 0.00027 0.00165 2.02012 A7 1.88873 -0.00003 -0.00117 0.00000 -0.00117 1.88756 A8 1.94502 -0.00012 0.00045 -0.00045 0.00000 1.94502 A9 1.93358 0.00018 0.00084 -0.00003 0.00081 1.93440 A10 1.89530 -0.00027 -0.00030 0.00052 0.00021 1.89552 A11 1.83171 0.00032 0.00006 0.00030 0.00036 1.83207 A12 1.96415 -0.00007 0.00000 -0.00026 -0.00026 1.96389 A13 1.93488 0.00003 -0.00014 0.00034 0.00020 1.93508 A14 1.94669 -0.00004 0.00017 -0.00049 -0.00032 1.94637 A15 1.94202 0.00009 -0.00004 0.00069 0.00066 1.94268 A16 1.88714 0.00000 0.00003 -0.00010 -0.00007 1.88707 A17 1.87145 -0.00005 0.00003 -0.00017 -0.00013 1.87131 A18 1.87866 -0.00003 -0.00005 -0.00030 -0.00036 1.87830 A19 1.92731 -0.00006 -0.00005 -0.00027 -0.00032 1.92699 A20 1.90169 0.00005 0.00006 0.00043 0.00049 1.90218 A21 1.90005 0.00004 0.00027 0.00038 0.00065 1.90070 A22 1.91298 0.00000 -0.00013 -0.00012 -0.00025 1.91273 A23 1.91612 0.00004 0.00021 0.00013 0.00033 1.91645 A24 1.90545 -0.00007 -0.00036 -0.00055 -0.00090 1.90455 A25 1.93955 0.00002 0.00000 0.00016 0.00016 1.93970 A26 1.93016 -0.00008 -0.00011 -0.00058 -0.00070 1.92946 A27 1.96301 0.00006 0.00012 0.00043 0.00055 1.96355 A28 1.87366 0.00002 0.00000 0.00011 0.00011 1.87377 A29 1.87874 -0.00003 0.00003 -0.00005 -0.00002 1.87872 A30 1.87501 0.00000 -0.00004 -0.00007 -0.00011 1.87490 A31 1.93883 -0.00002 -0.00012 -0.00016 -0.00028 1.93856 A32 1.94901 0.00000 -0.00014 0.00005 -0.00008 1.94892 A33 1.93376 0.00006 0.00036 0.00035 0.00070 1.93447 A34 1.87635 0.00000 -0.00003 -0.00015 -0.00018 1.87617 A35 1.88799 -0.00002 -0.00003 -0.00004 -0.00008 1.88792 A36 1.87511 -0.00002 -0.00005 -0.00006 -0.00010 1.87501 A37 2.10351 -0.00007 -0.00023 -0.00020 -0.00043 2.10308 A38 2.13384 0.00005 0.00027 0.00012 0.00039 2.13423 A39 2.04580 0.00002 -0.00005 0.00009 0.00004 2.04585 A40 2.12273 -0.00001 0.00003 -0.00006 -0.00003 2.12270 A41 2.09171 0.00001 0.00001 0.00008 0.00008 2.09180 A42 2.06874 0.00000 -0.00004 -0.00002 -0.00006 2.06868 A43 2.09384 -0.00001 0.00001 -0.00003 -0.00002 2.09382 A44 2.09387 0.00000 -0.00001 -0.00003 -0.00004 2.09383 A45 2.09548 0.00001 0.00000 0.00006 0.00006 2.09554 A46 2.08748 0.00000 -0.00003 0.00003 0.00000 2.08747 A47 2.09756 0.00000 0.00003 -0.00001 0.00002 2.09757 A48 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09814 A49 2.09503 0.00000 0.00001 -0.00001 0.00001 2.09503 A50 2.09559 0.00001 0.00000 0.00005 0.00005 2.09564 A51 2.09257 -0.00001 -0.00001 -0.00005 -0.00006 2.09251 A52 2.12149 0.00000 0.00003 -0.00003 0.00000 2.12150 A53 2.09052 -0.00001 0.00000 -0.00006 -0.00006 2.09046 A54 2.07117 0.00001 -0.00003 0.00009 0.00006 2.07123 A55 1.94683 -0.00007 0.00141 -0.00141 0.00000 1.94682 A56 1.94236 0.00004 0.00049 0.00016 0.00065 1.94301 A57 1.94664 0.00001 -0.00133 0.00057 -0.00076 1.94588 A58 1.85817 0.00001 -0.00040 0.00031 -0.00009 1.85808 A59 1.88365 0.00000 -0.00013 -0.00014 -0.00027 1.88339 A60 1.88233 0.00001 -0.00005 0.00054 0.00049 1.88281 D1 3.12940 0.00026 0.00056 0.00098 0.00154 3.13094 D2 0.01951 -0.00021 0.00022 0.00019 0.00041 0.01992 D3 -0.01154 0.00025 0.00093 -0.00003 0.00090 -0.01065 D4 -3.12143 -0.00022 0.00059 -0.00082 -0.00023 -3.12167 D5 2.13571 -0.00010 -0.00391 -0.01195 -0.01586 2.11985 D6 -2.07502 -0.00011 -0.00316 -0.01238 -0.01554 -2.09056 D7 0.02796 -0.00005 -0.00380 -0.01119 -0.01499 0.01297 D8 -1.00652 -0.00009 -0.00427 -0.01096 -0.01523 -1.02175 D9 1.06594 -0.00010 -0.00352 -0.01139 -0.01491 1.05103 D10 -3.11427 -0.00004 -0.00416 -0.01020 -0.01436 -3.12863 D11 0.00001 -0.00090 0.00000 0.00000 0.00000 0.00000 D12 -2.08273 -0.00048 0.00085 -0.00037 0.00048 -2.08225 D13 1.99918 -0.00043 -0.00014 0.00034 0.00020 1.99939 D14 3.11059 -0.00044 0.00032 0.00076 0.00108 3.11166 D15 1.02785 -0.00002 0.00117 0.00039 0.00156 1.02941 D16 -1.17342 0.00002 0.00018 0.00110 0.00128 -1.17214 D17 1.03823 -0.00011 -0.00158 0.00087 -0.00071 1.03752 D18 -3.14096 -0.00012 -0.00152 0.00065 -0.00087 3.14135 D19 -1.04285 -0.00013 -0.00150 0.00040 -0.00110 -1.04395 D20 -1.04060 0.00016 -0.00021 0.00082 0.00060 -1.03999 D21 1.06341 0.00016 -0.00016 0.00059 0.00043 1.06384 D22 -3.12167 0.00015 -0.00014 0.00035 0.00021 -3.12146 D23 -3.06062 -0.00002 -0.00010 0.00028 0.00017 -3.06045 D24 -0.95662 -0.00003 -0.00005 0.00005 0.00001 -0.95662 D25 1.14149 -0.00004 -0.00003 -0.00019 -0.00022 1.14127 D26 1.06871 -0.00012 -0.00038 -0.00221 -0.00260 1.06611 D27 -1.03325 -0.00012 -0.00023 -0.00217 -0.00240 -1.03565 D28 -3.10969 -0.00009 0.00001 -0.00198 -0.00197 -3.11166 D29 3.10339 0.00012 -0.00132 -0.00206 -0.00337 3.10002 D30 1.00143 0.00011 -0.00116 -0.00202 -0.00318 0.99826 D31 -1.07501 0.00015 -0.00092 -0.00183 -0.00275 -1.07775 D32 -1.12186 -0.00005 -0.00164 -0.00139 -0.00303 -1.12489 D33 3.05937 -0.00005 -0.00148 -0.00135 -0.00283 3.05653 D34 0.98293 -0.00002 -0.00125 -0.00116 -0.00241 0.98052 D35 3.12708 -0.00001 -0.00033 -0.00198 -0.00231 3.12477 D36 -1.07695 -0.00002 -0.00041 -0.00212 -0.00253 -1.07948 D37 1.01937 -0.00003 -0.00046 -0.00233 -0.00278 1.01658 D38 -1.06092 0.00002 -0.00038 -0.00169 -0.00207 -1.06299 D39 1.01823 0.00001 -0.00046 -0.00183 -0.00228 1.01595 D40 3.11455 0.00000 -0.00050 -0.00204 -0.00254 3.11201 D41 1.03193 -0.00004 -0.00077 -0.00236 -0.00313 1.02880 D42 3.11108 -0.00005 -0.00085 -0.00249 -0.00334 3.10774 D43 -1.07578 -0.00006 -0.00089 -0.00270 -0.00360 -1.07938 D44 3.10116 -0.00002 -0.00011 -0.00063 -0.00074 3.10042 D45 -1.08746 -0.00004 -0.00032 -0.00090 -0.00122 -1.08868 D46 1.00210 -0.00003 -0.00023 -0.00071 -0.00093 1.00116 D47 0.99040 0.00002 0.00000 -0.00050 -0.00050 0.98990 D48 3.08497 0.00000 -0.00021 -0.00077 -0.00098 3.08399 D49 -1.10866 0.00001 -0.00012 -0.00057 -0.00069 -1.10935 D50 -1.10896 0.00001 0.00004 -0.00024 -0.00020 -1.10916 D51 0.98561 0.00000 -0.00017 -0.00051 -0.00068 0.98493 D52 3.07516 0.00001 -0.00007 -0.00032 -0.00039 3.07477 D53 1.18462 0.00007 0.00114 0.00593 0.00707 1.19169 D54 -1.94927 0.00007 0.00115 0.00564 0.00678 -1.94249 D55 -2.98690 0.00004 0.00138 0.00591 0.00729 -2.97962 D56 0.16239 0.00004 0.00138 0.00562 0.00700 0.16939 D57 -0.88947 0.00003 0.00112 0.00550 0.00663 -0.88284 D58 2.25983 0.00002 0.00113 0.00521 0.00634 2.26617 D59 -3.13355 -0.00001 -0.00006 -0.00036 -0.00042 -3.13398 D60 0.01149 0.00000 -0.00021 -0.00001 -0.00022 0.01127 D61 0.00071 0.00000 -0.00007 -0.00008 -0.00015 0.00057 D62 -3.13743 0.00000 -0.00021 0.00026 0.00005 -3.13738 D63 3.13438 0.00001 0.00008 0.00035 0.00043 3.13481 D64 -0.00989 0.00000 0.00012 0.00025 0.00038 -0.00952 D65 0.00025 0.00000 0.00009 0.00007 0.00016 0.00041 D66 3.13916 0.00000 0.00013 -0.00003 0.00010 3.13926 D67 -0.00113 0.00000 -0.00002 0.00008 0.00006 -0.00106 D68 -3.14047 0.00000 -0.00003 0.00024 0.00021 -3.14026 D69 3.13706 0.00000 0.00013 -0.00026 -0.00013 3.13693 D70 -0.00228 0.00000 0.00012 -0.00010 0.00001 -0.00227 D71 0.00056 0.00000 0.00008 -0.00006 0.00002 0.00058 D72 -3.13991 0.00000 0.00001 0.00018 0.00019 -3.13972 D73 3.13990 0.00000 0.00009 -0.00022 -0.00013 3.13977 D74 -0.00057 0.00000 0.00002 0.00002 0.00004 -0.00053 D75 0.00038 0.00000 -0.00006 0.00005 -0.00001 0.00038 D76 -3.13972 0.00000 -0.00008 0.00012 0.00004 -3.13968 D77 3.14085 0.00000 0.00001 -0.00019 -0.00018 3.14067 D78 0.00075 0.00000 -0.00001 -0.00012 -0.00013 0.00062 D79 -0.00080 0.00000 -0.00002 -0.00006 -0.00008 -0.00088 D80 -3.13974 0.00000 -0.00007 0.00004 -0.00003 -3.13977 D81 3.13931 0.00000 -0.00001 -0.00012 -0.00013 3.13918 D82 0.00037 0.00000 -0.00005 -0.00003 -0.00008 0.00029 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.028527 0.001800 NO RMS Displacement 0.005929 0.001200 NO Predicted change in Energy=-6.772145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040151 -0.002370 0.009491 2 6 0 -0.028764 0.001721 1.345970 3 6 0 1.140525 0.002362 2.294322 4 1 0 2.066087 -0.001121 1.697679 5 6 0 1.133469 -1.248601 3.200170 6 1 0 1.180018 -2.165809 2.600255 7 1 0 1.984035 -1.249541 3.890687 8 1 0 0.217180 -1.300105 3.801783 9 14 0 1.204284 1.641669 3.301433 10 6 0 -0.368703 1.841138 4.339546 11 1 0 -0.337400 2.763495 4.931550 12 1 0 -1.252178 1.897432 3.692679 13 1 0 -0.522354 1.006247 5.033104 14 6 0 1.360976 3.096441 2.100651 15 1 0 1.358329 4.052401 2.637197 16 1 0 2.291223 3.045576 1.522271 17 1 0 0.530206 3.103317 1.386164 18 6 0 2.723121 1.606670 4.436527 19 6 0 4.022140 1.662058 3.894471 20 6 0 5.155769 1.628833 4.706907 21 6 0 5.017711 1.539897 6.093739 22 6 0 3.742633 1.484117 6.657247 23 6 0 2.613237 1.516809 5.835991 24 1 0 1.630122 1.473785 6.298827 25 1 0 3.626282 1.416583 7.736224 26 1 0 5.898647 1.515517 6.730222 27 1 0 6.145874 1.674457 4.259861 28 1 0 4.156902 1.736084 2.816533 29 6 0 -1.141868 -0.016015 -0.918584 30 1 0 -1.137509 0.853472 -1.590320 31 1 0 -1.134422 -0.906783 -1.562197 32 1 0 -2.087134 -0.009153 -0.364735 33 1 0 1.023317 0.004591 -0.465827 34 1 0 -1.018031 -0.024544 1.811577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338261 0.000000 3 C 2.536001 1.505527 0.000000 4 H 2.637119 2.124172 1.101208 0.000000 5 C 3.595674 2.520347 1.544512 2.164130 0.000000 6 H 3.562559 2.780750 2.190005 2.507116 1.096967 7 H 4.516393 3.477442 2.197078 2.524790 1.095572 8 H 4.012099 2.790387 2.195775 3.087567 1.097350 9 Si 3.859398 2.834373 1.925010 2.452242 2.892910 10 C 4.723882 3.529945 3.137165 4.037521 3.619556 11 H 5.658553 4.536413 4.094275 4.886488 4.610644 12 H 4.341110 3.255381 3.357338 4.312239 3.978869 13 H 5.154649 3.853267 3.357659 4.340492 3.344508 14 C 3.964865 3.475372 3.107962 3.202258 4.487771 15 H 5.008352 4.472057 4.070358 4.220741 5.335552 16 H 4.079927 3.831250 3.343848 3.060036 4.753493 17 H 3.432299 3.151819 3.288337 3.477572 4.753286 18 C 5.420884 4.438499 3.109253 3.243143 3.494016 19 C 5.806860 5.065708 3.690362 3.379083 4.159136 20 C 7.134149 6.389270 4.958644 4.610677 5.169988 21 C 8.010791 7.097479 5.641999 5.514723 5.588900 22 C 7.753108 6.680614 5.291661 5.441880 5.121218 23 C 6.548036 5.425491 4.123814 4.441746 4.096920 24 H 6.653028 5.426755 4.294280 4.851389 4.154482 25 H 8.635749 7.496435 6.147625 6.395945 5.821779 26 H 9.044013 8.149598 6.678814 6.505013 6.542823 27 H 7.626090 7.029577 5.631408 5.100686 5.898425 28 H 5.277248 4.763441 3.518100 2.939596 4.265755 29 C 1.502890 2.523394 3.941120 4.139569 4.864212 30 H 2.163040 3.252167 4.583042 4.669507 5.703055 31 H 2.160507 3.241187 4.568881 4.657282 5.285859 32 H 2.159962 2.676475 4.181926 4.637118 4.961558 33 H 1.092058 2.095111 2.762638 2.401700 3.875843 34 H 2.089918 1.093677 2.212042 3.086309 2.838213 6 7 8 9 10 6 H 0.000000 7 H 1.775163 0.000000 8 H 1.766401 1.769814 0.000000 9 Si 3.871579 3.051938 3.143049 0.000000 10 C 4.634576 3.910135 3.240348 1.895192 0.000000 11 H 5.659994 4.751517 4.254031 2.508498 1.096445 12 H 4.859927 4.518376 3.520676 2.500538 1.096419 13 H 4.344970 3.560293 2.717043 2.526603 1.096209 14 C 5.289009 4.741307 4.850952 1.892826 3.095193 15 H 6.220875 5.483916 5.595337 2.505308 3.281815 16 H 5.436484 4.914447 5.327549 2.513526 4.057452 17 H 5.446096 5.228157 5.032229 2.501810 3.335206 18 C 4.470421 3.000356 3.889985 1.896452 3.102218 19 C 4.940164 3.554054 4.822938 2.879657 4.416974 20 C 5.885906 4.360177 5.812709 4.194014 5.540742 21 C 6.376879 4.673071 6.030239 4.727532 5.672865 22 C 6.028942 4.268420 5.323006 4.210645 4.733106 23 C 5.107424 3.439883 4.220675 2.902537 3.352089 24 H 5.208519 3.652519 3.990752 3.032143 2.822947 25 H 6.722791 4.959168 5.872154 5.058073 5.260948 26 H 7.271468 5.570699 6.984451 5.814598 6.715731 27 H 6.493201 5.099702 6.648855 5.033783 6.517196 28 H 4.912574 3.845662 5.070560 2.993660 4.776161 29 C 4.732335 5.867022 5.077181 5.104987 5.629807 30 H 5.661087 6.648920 5.962201 5.480373 6.060516 31 H 4.926234 6.290962 5.545612 5.968170 6.554996 32 H 4.910867 6.018438 4.933183 5.196098 5.339180 33 H 3.759794 4.634117 4.534819 4.111572 5.329375 34 H 3.168351 3.851716 2.667156 3.151923 3.208274 11 12 13 14 15 11 H 0.000000 12 H 1.766830 0.000000 13 H 1.769870 1.767369 0.000000 14 C 3.318030 3.286449 4.063880 0.000000 15 H 3.130628 3.545797 4.307713 1.096243 0.000000 16 H 4.314211 4.310986 4.939740 1.096573 1.768346 17 H 3.665785 3.154530 4.336560 1.095772 1.775283 18 C 3.309090 4.054733 3.354031 3.087260 3.328941 19 C 4.614573 5.283422 4.730645 3.515258 3.793463 20 C 5.613628 6.493272 5.721459 4.831863 4.957614 21 C 5.614720 6.723424 5.665867 5.633764 5.625961 22 C 4.611020 5.823026 4.588717 5.388362 5.333085 23 C 3.328437 4.436225 3.276772 4.244545 4.270398 24 H 2.721018 3.908854 2.540433 4.508895 4.486721 25 H 5.038962 6.354592 4.968542 6.301842 6.171809 26 H 6.609156 7.778613 6.660993 6.672534 6.618393 27 H 6.608328 7.423111 6.746086 5.438702 5.586434 28 H 5.072240 5.481954 5.228890 3.190653 3.637238 29 C 6.526631 4.993715 6.070536 5.006734 5.953702 30 H 6.842744 5.386378 6.653683 4.989649 5.859543 31 H 7.501663 5.957450 6.894368 5.972375 6.960045 32 H 6.228947 4.560134 5.711063 5.254741 6.113839 33 H 6.212470 5.104301 5.799195 4.032413 5.111336 34 H 4.239181 2.699511 3.418547 3.934944 4.790638 16 17 18 19 20 16 H 0.000000 17 H 1.767213 0.000000 18 C 3.278700 4.043951 0.000000 19 C 3.246156 4.534582 1.408667 0.000000 20 C 4.511617 5.881944 2.447728 1.395088 0.000000 21 C 5.531648 6.689039 2.831246 2.417202 1.396522 22 C 5.559922 6.381678 2.446635 2.782574 2.412824 23 C 4.587919 5.163040 1.406644 2.403249 2.784214 24 H 5.071792 5.291450 2.163439 3.396782 3.871490 25 H 6.561190 7.263196 3.426344 3.869887 3.400167 26 H 6.517464 7.739523 3.918330 3.403562 2.158358 27 H 4.922672 6.468036 3.427979 2.154973 1.087309 28 H 2.621191 4.131369 2.167223 1.088848 2.140736 29 C 5.207420 4.223497 6.800622 7.255922 8.603017 30 H 5.123450 4.086873 7.196850 7.573554 8.936531 31 H 6.072078 5.248307 7.561930 7.935005 9.235665 32 H 5.662347 4.427594 6.985811 7.632628 8.992452 33 H 3.848079 3.643506 5.430384 5.545479 6.817074 34 H 4.523328 3.515897 4.852571 5.708449 7.016580 21 22 23 24 25 21 C 0.000000 22 C 1.395161 0.000000 23 C 2.418359 1.396806 0.000000 24 H 3.394435 2.142727 1.087467 0.000000 25 H 2.156162 1.087331 2.155734 2.460495 0.000000 26 H 1.087085 2.157477 3.404933 4.290472 2.487061 27 H 2.157306 3.399891 3.871506 4.958797 4.301156 28 H 3.394048 3.871200 3.398251 4.310428 4.958528 29 C 9.462238 9.137941 7.878746 7.873655 9.984652 30 H 9.869279 9.603950 8.346149 8.383507 10.487860 31 H 10.121677 9.851971 8.640135 8.666343 10.701540 32 H 9.725753 9.247934 7.929127 7.773040 10.015057 33 H 7.832003 7.766716 6.672897 6.948905 8.720252 34 H 7.564031 6.958484 5.635404 5.421541 7.664719 26 27 28 29 30 26 H 0.000000 27 H 2.487783 0.000000 28 H 4.289439 2.458251 0.000000 29 C 10.508029 9.098636 6.715498 0.000000 30 H 10.916831 9.377968 6.944793 1.098752 0.000000 31 H 11.139830 9.672738 7.359085 1.098983 1.760483 32 H 10.790539 9.591864 7.221794 1.095593 1.774251 33 H 8.822407 7.166671 4.857089 2.212112 2.579583 34 H 8.625850 7.759009 5.557849 2.732982 3.515407 31 32 33 34 31 H 0.000000 32 H 1.774068 0.000000 33 H 2.586207 3.112123 0.000000 34 H 3.489162 2.424779 3.058516 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2096069 0.2964381 0.2918222 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7304462953 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000184 -0.000958 0.000215 Rot= 1.000000 0.000069 0.000000 0.000037 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943724927 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356123 0.001088001 -0.000054375 2 6 0.000293463 -0.001823664 0.000028685 3 6 -0.000044031 0.002035440 0.000033345 4 1 -0.000021730 -0.001156073 0.000036470 5 6 -0.000006006 -0.000013687 -0.000023121 6 1 -0.000005715 0.000001134 0.000002481 7 1 0.000008245 -0.000004453 0.000005766 8 1 0.000004522 0.000001428 -0.000009117 9 14 -0.000012258 -0.000082321 -0.000036985 10 6 0.000016147 0.000028975 0.000017446 11 1 0.000011159 -0.000023991 0.000025497 12 1 0.000011668 0.000012753 -0.000013823 13 1 -0.000032365 -0.000008877 -0.000010718 14 6 0.000011037 -0.000019752 -0.000010263 15 1 -0.000006404 0.000000457 0.000011395 16 1 0.000000755 0.000021354 0.000000875 17 1 0.000004016 0.000006073 -0.000000873 18 6 0.000007609 0.000060884 -0.000008098 19 6 -0.000000124 0.000052321 -0.000009544 20 6 0.000004702 -0.000007069 0.000007328 21 6 0.000000403 -0.000003307 -0.000001902 22 6 0.000001674 -0.000012392 0.000000590 23 6 0.000012838 -0.000061727 -0.000002263 24 1 -0.000004065 -0.000008476 -0.000002119 25 1 0.000004709 -0.000008799 -0.000000939 26 1 0.000002495 -0.000005256 -0.000001901 27 1 0.000001006 -0.000002461 -0.000002233 28 1 -0.000002819 0.000001938 0.000013586 29 6 0.000039121 -0.000077634 -0.000003169 30 1 -0.000005384 0.000082736 0.000038997 31 1 0.000043653 0.000068446 -0.000004107 32 1 0.000002491 -0.000021264 -0.000038238 33 1 0.000024943 -0.000084470 0.000005438 34 1 -0.000009632 -0.000036267 0.000005888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035440 RMS 0.000317323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888673 RMS 0.000111854 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.72D-06 DEPred=-6.77D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 5.4840D-01 1.2876D-01 Trust test= 1.44D+00 RLast= 4.29D-02 DXMaxT set to 3.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00268 0.00443 0.00806 0.00833 Eigenvalues --- 0.00861 0.01239 0.01509 0.01605 0.02010 Eigenvalues --- 0.02058 0.02072 0.02111 0.02139 0.02143 Eigenvalues --- 0.02143 0.02147 0.02913 0.03718 0.04231 Eigenvalues --- 0.04935 0.05043 0.05346 0.05442 0.05548 Eigenvalues --- 0.05660 0.05783 0.05802 0.05848 0.05868 Eigenvalues --- 0.07074 0.07175 0.15018 0.15270 0.15862 Eigenvalues --- 0.15969 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16189 0.16526 0.17257 0.18308 Eigenvalues --- 0.18440 0.19787 0.19871 0.19977 0.21705 Eigenvalues --- 0.22000 0.22000 0.22033 0.23479 0.25061 Eigenvalues --- 0.28107 0.31886 0.33389 0.33787 0.33817 Eigenvalues --- 0.33891 0.33981 0.34029 0.34068 0.34079 Eigenvalues --- 0.34092 0.34095 0.34107 0.34149 0.34176 Eigenvalues --- 0.34402 0.34627 0.34940 0.35105 0.35124 Eigenvalues --- 0.35125 0.35152 0.38074 0.41337 0.41517 Eigenvalues --- 0.44879 0.45525 0.46253 0.46374 0.59377 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.05277068D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.04988 -1.15911 0.10923 Iteration 1 RMS(Cart)= 0.01048532 RMS(Int)= 0.00004302 Iteration 2 RMS(Cart)= 0.00005615 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52895 0.00004 0.00056 -0.00015 0.00042 2.52936 R2 2.84005 -0.00007 0.00017 -0.00011 0.00006 2.84011 R3 2.06369 0.00002 -0.00090 0.00057 -0.00033 2.06336 R4 2.84503 -0.00003 0.00080 -0.00025 0.00055 2.84558 R5 2.06675 0.00001 -0.00097 0.00057 -0.00040 2.06635 R6 2.08098 -0.00004 -0.00025 0.00004 -0.00021 2.08077 R7 2.91870 0.00001 0.00016 -0.00012 0.00004 2.91874 R8 3.63774 -0.00003 -0.00127 0.00044 -0.00083 3.63691 R9 2.07297 -0.00001 0.00000 -0.00002 -0.00002 2.07295 R10 2.07033 0.00001 -0.00007 0.00013 0.00005 2.07038 R11 2.07369 -0.00001 0.00015 -0.00014 0.00001 2.07370 R12 3.58139 0.00000 0.00000 0.00005 0.00005 3.58144 R13 3.57692 0.00001 0.00025 -0.00004 0.00021 3.57713 R14 3.58377 0.00001 -0.00029 0.00029 -0.00001 3.58377 R15 2.07198 -0.00001 0.00000 -0.00003 -0.00003 2.07195 R16 2.07193 0.00000 0.00003 0.00001 0.00004 2.07197 R17 2.07154 0.00000 0.00004 -0.00003 0.00001 2.07155 R18 2.07160 0.00000 0.00004 -0.00002 0.00003 2.07162 R19 2.07222 0.00000 0.00004 -0.00001 0.00003 2.07225 R20 2.07071 0.00000 -0.00002 0.00001 -0.00001 2.07070 R21 2.66199 0.00000 0.00005 -0.00003 0.00002 2.66201 R22 2.65817 0.00000 -0.00012 0.00008 -0.00004 2.65813 R23 2.63633 0.00001 0.00000 0.00004 0.00004 2.63638 R24 2.05763 -0.00001 -0.00005 -0.00005 -0.00010 2.05753 R25 2.63904 0.00000 0.00002 -0.00003 -0.00001 2.63904 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63647 0.00000 0.00004 -0.00005 0.00000 2.63647 R28 2.05429 0.00000 -0.00001 0.00001 0.00000 2.05429 R29 2.63958 0.00000 -0.00005 0.00004 -0.00002 2.63956 R30 2.05476 0.00000 -0.00001 0.00001 0.00000 2.05475 R31 2.05501 0.00000 0.00008 -0.00002 0.00006 2.05507 R32 2.07634 0.00004 -0.00005 0.00031 0.00026 2.07660 R33 2.07678 -0.00005 -0.00010 -0.00020 -0.00030 2.07648 R34 2.07037 -0.00002 -0.00023 0.00005 -0.00018 2.07019 A1 2.18491 0.00021 -0.00030 0.00052 0.00023 2.18513 A2 2.07260 -0.00012 -0.00093 0.00015 -0.00078 2.07183 A3 2.02567 -0.00009 0.00122 -0.00067 0.00055 2.02622 A4 2.20072 0.00019 -0.00038 0.00037 -0.00001 2.20071 A5 2.06198 -0.00008 -0.00050 0.00012 -0.00038 2.06159 A6 2.02012 -0.00010 0.00091 -0.00053 0.00039 2.02051 A7 1.88756 0.00003 -0.00053 0.00030 -0.00023 1.88732 A8 1.94502 -0.00011 -0.00027 -0.00002 -0.00029 1.94473 A9 1.93440 0.00009 0.00035 -0.00015 0.00021 1.93460 A10 1.89552 -0.00032 0.00041 -0.00060 -0.00019 1.89532 A11 1.83207 0.00032 0.00035 0.00039 0.00073 1.83281 A12 1.96389 0.00001 -0.00028 0.00009 -0.00018 1.96370 A13 1.93508 0.00001 0.00030 -0.00014 0.00016 1.93524 A14 1.94637 0.00001 -0.00044 0.00051 0.00007 1.94643 A15 1.94268 -0.00001 0.00071 -0.00068 0.00003 1.94271 A16 1.88707 0.00000 -0.00009 0.00012 0.00003 1.88710 A17 1.87131 0.00000 -0.00016 0.00004 -0.00012 1.87120 A18 1.87830 0.00000 -0.00034 0.00016 -0.00018 1.87812 A19 1.92699 -0.00003 -0.00030 -0.00017 -0.00048 1.92651 A20 1.90218 0.00003 0.00048 0.00018 0.00066 1.90284 A21 1.90070 0.00002 0.00052 0.00039 0.00091 1.90161 A22 1.91273 0.00000 -0.00019 -0.00027 -0.00046 1.91227 A23 1.91645 0.00001 0.00023 -0.00004 0.00018 1.91663 A24 1.90455 -0.00003 -0.00073 -0.00007 -0.00081 1.90374 A25 1.93970 0.00000 0.00016 -0.00002 0.00015 1.93985 A26 1.92946 -0.00004 -0.00066 -0.00013 -0.00079 1.92867 A27 1.96355 0.00004 0.00051 0.00021 0.00071 1.96427 A28 1.87377 0.00001 0.00012 0.00003 0.00015 1.87393 A29 1.87872 -0.00001 -0.00004 -0.00001 -0.00005 1.87868 A30 1.87490 0.00000 -0.00009 -0.00009 -0.00019 1.87471 A31 1.93856 -0.00001 -0.00022 -0.00015 -0.00037 1.93819 A32 1.94892 0.00002 -0.00001 0.00023 0.00023 1.94915 A33 1.93447 0.00001 0.00053 -0.00001 0.00051 1.93498 A34 1.87617 -0.00001 -0.00017 0.00000 -0.00018 1.87599 A35 1.88792 0.00000 -0.00006 -0.00004 -0.00010 1.88782 A36 1.87501 -0.00001 -0.00008 -0.00003 -0.00011 1.87490 A37 2.10308 0.00002 -0.00032 0.00026 -0.00006 2.10302 A38 2.13423 -0.00002 0.00025 -0.00014 0.00010 2.13434 A39 2.04585 0.00000 0.00007 -0.00012 -0.00004 2.04581 A40 2.12270 0.00000 -0.00005 0.00004 -0.00001 2.12269 A41 2.09180 0.00000 0.00009 -0.00005 0.00003 2.09183 A42 2.06868 0.00000 -0.00004 0.00001 -0.00002 2.06866 A43 2.09382 0.00000 -0.00002 0.00005 0.00002 2.09384 A44 2.09383 0.00000 -0.00004 0.00001 -0.00003 2.09380 A45 2.09554 0.00000 0.00006 -0.00005 0.00001 2.09555 A46 2.08747 0.00000 0.00002 -0.00004 -0.00002 2.08745 A47 2.09757 0.00000 0.00000 0.00003 0.00002 2.09760 A48 2.09814 0.00000 -0.00001 0.00001 0.00000 2.09814 A49 2.09503 0.00000 0.00000 -0.00001 -0.00002 2.09502 A50 2.09564 0.00000 0.00006 -0.00004 0.00001 2.09565 A51 2.09251 0.00000 -0.00005 0.00006 0.00000 2.09252 A52 2.12150 0.00001 -0.00001 0.00008 0.00007 2.12156 A53 2.09046 -0.00001 -0.00006 -0.00004 -0.00011 2.09035 A54 2.07123 0.00000 0.00008 -0.00004 0.00004 2.07127 A55 1.94682 -0.00007 -0.00084 0.00047 -0.00037 1.94645 A56 1.94301 -0.00002 0.00039 -0.00018 0.00021 1.94322 A57 1.94588 0.00006 0.00000 -0.00008 -0.00008 1.94580 A58 1.85808 0.00003 0.00014 -0.00009 0.00006 1.85813 A59 1.88339 -0.00001 -0.00020 -0.00015 -0.00035 1.88304 A60 1.88281 0.00000 0.00054 0.00002 0.00056 1.88338 D1 3.13094 0.00025 0.00128 0.00094 0.00223 3.13316 D2 0.01992 -0.00019 0.00030 0.00233 0.00263 0.02255 D3 -0.01065 0.00024 0.00039 0.00065 0.00104 -0.00961 D4 -3.12167 -0.00020 -0.00060 0.00204 0.00145 -3.12022 D5 2.11985 -0.00005 -0.01432 -0.00643 -0.02075 2.09911 D6 -2.09056 -0.00007 -0.01443 -0.00635 -0.02078 -2.11134 D7 0.01297 -0.00004 -0.01348 -0.00650 -0.01998 -0.00701 D8 -1.02175 -0.00004 -0.01345 -0.00614 -0.01959 -1.04134 D9 1.05103 -0.00006 -0.01356 -0.00606 -0.01962 1.03141 D10 -3.12863 -0.00003 -0.01260 -0.00622 -0.01882 3.13573 D11 0.00000 -0.00089 0.00000 0.00000 0.00000 0.00000 D12 -2.08225 -0.00045 0.00000 0.00056 0.00055 -2.08170 D13 1.99939 -0.00044 0.00029 0.00056 0.00085 2.00024 D14 3.11166 -0.00045 0.00094 -0.00135 -0.00041 3.11125 D15 1.02941 -0.00001 0.00094 -0.00080 0.00014 1.02956 D16 -1.17214 -0.00001 0.00124 -0.00079 0.00044 -1.17169 D17 1.03752 -0.00009 0.00020 -0.00134 -0.00114 1.03638 D18 3.14135 -0.00009 -0.00001 -0.00094 -0.00095 3.14040 D19 -1.04395 -0.00009 -0.00026 -0.00086 -0.00112 -1.04507 D20 -1.03999 0.00014 0.00076 -0.00132 -0.00056 -1.04055 D21 1.06384 0.00015 0.00055 -0.00092 -0.00037 1.06347 D22 -3.12146 0.00014 0.00030 -0.00083 -0.00053 -3.12200 D23 -3.06045 -0.00006 0.00024 -0.00147 -0.00123 -3.06168 D24 -0.95662 -0.00005 0.00003 -0.00107 -0.00104 -0.95766 D25 1.14127 -0.00006 -0.00022 -0.00099 -0.00121 1.14006 D26 1.06611 -0.00012 -0.00250 -0.00199 -0.00448 1.06163 D27 -1.03565 -0.00012 -0.00238 -0.00165 -0.00404 -1.03969 D28 -3.11166 -0.00011 -0.00208 -0.00190 -0.00398 -3.11564 D29 3.10002 0.00014 -0.00276 -0.00149 -0.00425 3.09577 D30 0.99826 0.00014 -0.00264 -0.00116 -0.00380 0.99446 D31 -1.07775 0.00014 -0.00234 -0.00140 -0.00374 -1.08149 D32 -1.12489 -0.00005 -0.00220 -0.00192 -0.00413 -1.12901 D33 3.05653 -0.00004 -0.00209 -0.00159 -0.00368 3.05285 D34 0.98052 -0.00004 -0.00179 -0.00183 -0.00362 0.97690 D35 3.12477 -0.00001 -0.00223 -0.00223 -0.00446 3.12030 D36 -1.07948 -0.00001 -0.00241 -0.00228 -0.00469 -1.08418 D37 1.01658 -0.00002 -0.00265 -0.00235 -0.00500 1.01158 D38 -1.06299 0.00000 -0.00195 -0.00229 -0.00424 -1.06723 D39 1.01595 0.00000 -0.00213 -0.00235 -0.00447 1.01147 D40 3.11201 -0.00001 -0.00237 -0.00241 -0.00478 3.10723 D41 1.02880 -0.00003 -0.00283 -0.00258 -0.00540 1.02340 D42 3.10774 -0.00003 -0.00300 -0.00263 -0.00564 3.10210 D43 -1.07938 -0.00004 -0.00325 -0.00270 -0.00594 -1.08532 D44 3.10042 -0.00002 -0.00072 -0.00090 -0.00162 3.09880 D45 -1.08868 -0.00002 -0.00109 -0.00085 -0.00194 -1.09062 D46 1.00116 -0.00002 -0.00084 -0.00074 -0.00159 0.99958 D47 0.98990 0.00000 -0.00053 -0.00063 -0.00116 0.98874 D48 3.08399 0.00000 -0.00090 -0.00058 -0.00148 3.08251 D49 -1.10935 0.00000 -0.00065 -0.00047 -0.00113 -1.11048 D50 -1.10916 0.00001 -0.00024 -0.00037 -0.00061 -1.10977 D51 0.98493 0.00000 -0.00061 -0.00032 -0.00093 0.98400 D52 3.07477 0.00001 -0.00037 -0.00021 -0.00058 3.07420 D53 1.19169 0.00006 0.00674 0.00668 0.01342 1.20511 D54 -1.94249 0.00006 0.00644 0.00752 0.01396 -1.92853 D55 -2.97962 0.00004 0.00683 0.00669 0.01352 -2.96610 D56 0.16939 0.00005 0.00653 0.00753 0.01405 0.18345 D57 -0.88284 0.00003 0.00629 0.00628 0.01257 -0.87027 D58 2.26617 0.00003 0.00598 0.00712 0.01311 2.27927 D59 -3.13398 0.00000 -0.00041 0.00075 0.00035 -3.13363 D60 0.01127 0.00000 -0.00011 0.00044 0.00033 0.01159 D61 0.00057 0.00000 -0.00012 -0.00005 -0.00016 0.00040 D62 -3.13738 0.00000 0.00018 -0.00036 -0.00018 -3.13756 D63 3.13481 0.00000 0.00041 -0.00076 -0.00035 3.13446 D64 -0.00952 0.00000 0.00032 -0.00047 -0.00015 -0.00967 D65 0.00041 0.00000 0.00011 0.00006 0.00017 0.00058 D66 3.13926 0.00000 0.00003 0.00034 0.00037 3.13963 D67 -0.00106 0.00000 0.00008 -0.00009 -0.00002 -0.00108 D68 -3.14026 0.00000 0.00024 -0.00019 0.00004 -3.14022 D69 3.13693 0.00000 -0.00022 0.00022 0.00001 3.13693 D70 -0.00227 0.00000 -0.00006 0.00012 0.00006 -0.00221 D71 0.00058 0.00000 -0.00003 0.00022 0.00019 0.00076 D72 -3.13972 0.00000 0.00019 -0.00006 0.00013 -3.13959 D73 3.13977 0.00000 -0.00019 0.00032 0.00013 3.13990 D74 -0.00053 0.00000 0.00003 0.00004 0.00007 -0.00046 D75 0.00038 0.00000 0.00003 -0.00021 -0.00018 0.00020 D76 -3.13968 0.00000 0.00009 -0.00023 -0.00014 -3.13982 D77 3.14067 0.00000 -0.00019 0.00007 -0.00012 3.14056 D78 0.00062 0.00000 -0.00013 0.00005 -0.00008 0.00054 D79 -0.00088 0.00000 -0.00007 0.00007 0.00000 -0.00088 D80 -3.13977 0.00000 0.00001 -0.00021 -0.00020 -3.13997 D81 3.13918 0.00000 -0.00013 0.00009 -0.00005 3.13913 D82 0.00029 0.00000 -0.00005 -0.00019 -0.00024 0.00005 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.044186 0.001800 NO RMS Displacement 0.010485 0.001200 NO Predicted change in Energy=-4.786741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035242 -0.007485 0.011312 2 6 0 -0.030985 -0.000004 1.348133 3 6 0 1.140452 0.001846 2.294291 4 1 0 2.064562 -0.004034 1.695630 5 6 0 1.134076 -1.247404 3.202538 6 1 0 1.177566 -2.165902 2.604388 7 1 0 1.986473 -1.248279 3.890839 8 1 0 0.219400 -1.296438 3.806819 9 14 0 1.207292 1.642454 3.298238 10 6 0 -0.367202 1.847678 4.332983 11 1 0 -0.332858 2.768602 4.927013 12 1 0 -1.248302 1.909883 3.683384 13 1 0 -0.527654 1.012219 5.024323 14 6 0 1.369522 3.095457 2.095875 15 1 0 1.367007 4.051946 2.631505 16 1 0 2.301301 3.042684 1.520106 17 1 0 0.540837 3.103226 1.378990 18 6 0 2.724173 1.607061 4.435928 19 6 0 4.023827 1.674834 3.896780 20 6 0 5.156178 1.641199 4.711018 21 6 0 5.016166 1.539369 6.096764 22 6 0 3.740428 1.470950 6.657372 23 6 0 2.612368 1.504143 5.834317 24 1 0 1.628643 1.450932 6.294864 25 1 0 3.622514 1.393201 7.735489 26 1 0 5.896071 1.514746 6.734659 27 1 0 6.146791 1.696601 4.266203 28 1 0 4.160120 1.759034 2.819835 29 6 0 -1.148492 -0.019543 -0.914647 30 1 0 -1.153475 0.859472 -1.574089 31 1 0 -1.133992 -0.900920 -1.570678 32 1 0 -2.092536 -0.028705 -0.358941 33 1 0 1.017674 -0.003662 -0.465155 34 1 0 -1.019312 -0.024533 1.815329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338481 0.000000 3 C 2.536449 1.505817 0.000000 4 H 2.637248 2.124167 1.101095 0.000000 5 C 3.595658 2.520355 1.544531 2.163919 0.000000 6 H 3.561981 2.780267 2.190130 2.507245 1.096957 7 H 4.516371 3.477597 2.197164 2.524517 1.095601 8 H 4.012629 2.790802 2.195819 3.087403 1.097357 9 Si 3.860037 2.834415 1.924570 2.452384 2.892368 10 C 4.720216 3.526514 3.136301 4.037072 3.620949 11 H 5.657409 4.534830 4.093507 4.886407 4.610207 12 H 4.336807 3.253141 3.358025 4.311533 3.984394 13 H 5.146545 3.845211 3.355071 4.339649 3.344569 14 C 3.969126 3.478852 3.108420 3.201581 4.487825 15 H 5.011785 4.474340 4.070424 4.220595 5.335114 16 H 4.088400 3.837588 3.345688 3.060939 4.753719 17 H 3.435505 3.155624 3.288750 3.475208 4.754497 18 C 5.423499 4.439373 3.109903 3.246529 3.492510 19 C 5.816861 5.073675 3.698744 3.391516 4.167986 20 C 7.143485 6.396030 4.965289 4.621412 5.176567 21 C 8.014679 7.098795 5.643042 5.519424 5.586884 22 C 7.751406 6.676472 5.287212 5.440863 5.110616 23 C 6.544768 5.419929 4.117671 4.438854 4.084437 24 H 6.644466 5.415692 4.282845 4.843543 4.133774 25 H 8.630953 7.489151 6.140287 6.392134 5.806269 26 H 9.048199 8.151019 6.679943 6.509913 6.540791 27 H 7.639309 7.039781 5.641281 5.115134 5.909810 28 H 5.293677 4.777602 3.533030 2.960340 4.282765 29 C 1.502921 2.523763 3.941701 4.139747 4.865077 30 H 2.162905 3.246238 4.578427 4.668240 5.699823 31 H 2.160562 3.247727 4.574503 4.658747 5.296015 32 H 2.159856 2.676736 4.182438 4.637169 4.957860 33 H 1.091882 2.094686 2.762182 2.401034 3.874585 34 H 2.089701 1.093464 2.212393 3.086264 2.838457 6 7 8 9 10 6 H 0.000000 7 H 1.775196 0.000000 8 H 1.766321 1.769725 0.000000 9 Si 3.871160 3.051988 3.141922 0.000000 10 C 4.634995 3.914106 3.241361 1.895217 0.000000 11 H 5.659089 4.752713 4.252572 2.508621 1.096426 12 H 4.864266 4.525571 3.528439 2.499960 1.096442 13 H 4.343307 3.565876 2.714830 2.527173 1.096215 14 C 5.289360 4.740313 4.851686 1.892938 3.094805 15 H 6.220793 5.482887 5.594960 2.505134 3.280443 16 H 5.437630 4.912418 5.328354 2.513813 4.057244 17 H 5.447085 5.228274 5.035347 2.502306 3.335717 18 C 4.470099 2.999048 3.885869 1.896449 3.102435 19 C 4.952043 3.563065 4.828065 2.879612 4.416026 20 C 5.895868 4.366784 5.815416 4.194001 5.540151 21 C 6.376564 4.670773 6.024501 4.727567 5.673326 22 C 6.018441 4.257261 5.308647 4.210697 4.734695 23 C 5.095128 3.427051 4.204795 2.902596 3.354082 24 H 5.186961 3.632232 3.965397 3.032158 2.826620 25 H 6.706204 4.943215 5.852332 5.058124 5.263215 26 H 7.271217 5.568355 6.978509 5.814632 6.716210 27 H 6.509513 5.110916 6.656071 5.033740 6.516087 28 H 4.934285 3.862088 5.083240 2.993602 4.774319 29 C 4.732970 5.867751 5.078763 5.104934 5.624460 30 H 5.660946 6.645850 5.957089 5.470453 6.040553 31 H 4.937069 6.299693 5.559279 5.971324 6.557132 32 H 4.903314 6.015505 4.930086 5.201595 5.339638 33 H 3.758050 4.632745 4.534123 4.112028 5.326112 34 H 3.167703 3.852277 2.667992 3.152083 3.204529 11 12 13 14 15 11 H 0.000000 12 H 1.766932 0.000000 13 H 1.769829 1.767272 0.000000 14 C 3.319680 3.283104 4.063860 0.000000 15 H 3.131433 3.540441 4.307581 1.096256 0.000000 16 H 4.315198 4.308444 4.940173 1.096589 1.768254 17 H 3.669303 3.152034 4.336177 1.095767 1.775224 18 C 3.306930 4.054453 3.357741 3.086463 3.327959 19 C 4.608515 5.281678 4.735650 3.508099 3.782893 20 C 5.607780 6.491963 5.727104 4.826241 4.949131 21 C 5.611718 6.723484 5.671151 5.632631 5.624716 22 C 4.611909 5.824491 4.592800 5.391426 5.338752 23 C 3.331128 4.438008 3.279912 4.248870 4.277877 24 H 2.730340 3.912451 2.540937 4.516980 4.500437 25 H 5.042245 6.356993 4.971867 6.307051 6.181173 26 H 6.606004 7.778719 6.666485 6.671327 6.617075 27 H 6.600887 7.421089 6.752136 5.430416 5.573709 28 H 5.064216 5.479006 5.233806 3.177669 3.618618 29 C 6.524109 4.987438 6.059813 5.010675 5.956505 30 H 6.825139 5.362218 6.629783 4.983350 5.850790 31 H 7.505145 5.959769 6.893605 5.973460 6.960188 32 H 6.233995 4.561934 5.701921 5.269948 6.128859 33 H 6.211671 5.099674 5.792617 4.035741 5.114615 34 H 4.237381 2.698894 3.407965 3.939489 4.793573 16 17 18 19 20 16 H 0.000000 17 H 1.767149 0.000000 18 C 3.277476 4.043556 0.000000 19 C 3.238316 4.528884 1.408677 0.000000 20 C 4.505152 5.877185 2.447751 1.395110 0.000000 21 C 5.529578 6.688169 2.831287 2.417233 1.396518 22 C 5.561738 6.384593 2.446653 2.782580 2.412804 23 C 4.590892 5.167035 1.406622 2.403206 2.784161 24 H 5.077839 5.298982 2.163378 3.396740 3.871469 25 H 6.564859 7.268150 3.426347 3.869890 3.400154 26 H 6.515253 7.738539 3.918369 3.403598 2.158368 27 H 4.913327 6.460752 3.427993 2.154977 1.087311 28 H 2.606196 4.120934 2.167209 1.088796 2.140698 29 C 5.215969 4.226853 6.802355 7.264546 8.611331 30 H 5.126006 4.077475 7.191339 7.576258 8.940100 31 H 6.075047 5.247740 7.566685 7.945483 9.245989 32 H 5.680674 4.445677 6.990507 7.643500 9.002050 33 H 3.856058 3.644310 5.433892 5.557048 6.828290 34 H 4.530060 3.522404 4.852146 5.714327 7.021136 21 22 23 24 25 21 C 0.000000 22 C 1.395159 0.000000 23 C 2.418338 1.396796 0.000000 24 H 3.394463 2.142767 1.087497 0.000000 25 H 2.156165 1.087329 2.155726 2.460540 0.000000 26 H 1.087083 2.157472 3.404913 4.290505 2.487065 27 H 2.157310 3.399881 3.871455 4.958778 4.301159 28 H 3.394014 3.871153 3.398177 4.310352 4.958478 29 C 9.465363 9.135567 7.874910 7.864593 9.979138 30 H 9.867558 9.595892 8.335566 8.367223 10.476792 31 H 10.127641 9.853251 8.640226 8.661992 10.700097 32 H 9.729780 9.246679 7.927307 7.765926 10.010165 33 H 7.837580 7.766483 6.670823 6.941684 8.717050 34 H 7.563297 6.952480 5.628341 5.408779 7.655378 26 27 28 29 30 26 H 0.000000 27 H 2.487812 0.000000 28 H 4.289411 2.458198 0.000000 29 C 10.511508 9.110846 6.729863 0.000000 30 H 10.916079 9.386356 6.953422 1.098888 0.000000 31 H 11.146114 9.686387 7.374251 1.098824 1.760503 32 H 10.794408 9.604954 7.238531 1.095497 1.774057 33 H 8.828456 7.182234 4.875779 2.212367 2.586237 34 H 8.625062 7.766731 5.569260 2.733035 3.505370 31 32 33 34 31 H 0.000000 32 H 1.774225 0.000000 33 H 2.580100 3.112124 0.000000 34 H 3.499465 2.424722 3.057834 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2106072 0.2961293 0.2919187 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7092708337 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000238 -0.001182 0.000147 Rot= 1.000000 0.000100 0.000013 0.000046 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943732260 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360609 0.001086019 0.000280407 2 6 0.000410118 -0.001859984 -0.000202890 3 6 -0.000195898 0.001830097 -0.000119338 4 1 0.000040995 -0.001119561 0.000017872 5 6 -0.000005137 -0.000032304 0.000033527 6 1 0.000002583 0.000010246 -0.000013472 7 1 -0.000001426 0.000000566 -0.000011514 8 1 -0.000001741 0.000002610 -0.000012786 9 14 -0.000031481 0.000094331 0.000014913 10 6 -0.000006865 0.000021030 -0.000005062 11 1 0.000022964 -0.000017176 0.000018666 12 1 0.000003321 0.000011344 0.000010862 13 1 -0.000015942 -0.000010031 -0.000011708 14 6 0.000034044 -0.000032112 -0.000012836 15 1 -0.000013033 -0.000002172 0.000007121 16 1 -0.000013534 0.000021382 -0.000006385 17 1 -0.000009020 -0.000016749 0.000010461 18 6 0.000060008 0.000040663 -0.000076850 19 6 0.000002575 0.000035763 0.000035449 20 6 -0.000000586 -0.000007439 0.000007102 21 6 0.000005398 -0.000006730 -0.000007604 22 6 -0.000010085 -0.000014484 -0.000000556 23 6 -0.000028751 -0.000075309 0.000023657 24 1 0.000005771 0.000001029 0.000004373 25 1 0.000003451 -0.000007088 0.000000021 26 1 0.000003546 -0.000005916 -0.000002435 27 1 0.000000813 -0.000000173 -0.000001447 28 1 -0.000005129 0.000010730 0.000009045 29 6 0.000148706 -0.000011067 0.000004635 30 1 0.000010469 0.000025445 0.000013408 31 1 0.000011099 0.000008602 0.000012771 32 1 -0.000052868 0.000007195 -0.000011423 33 1 0.000095904 0.000017241 -0.000123564 34 1 -0.000109663 -0.000005998 0.000115581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859984 RMS 0.000310468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871442 RMS 0.000112344 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.33D-06 DEPred=-4.79D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 5.4840D-01 1.8701D-01 Trust test= 1.53D+00 RLast= 6.23D-02 DXMaxT set to 3.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00154 0.00231 0.00442 0.00833 0.00861 Eigenvalues --- 0.00871 0.01238 0.01511 0.01604 0.02012 Eigenvalues --- 0.02058 0.02072 0.02111 0.02139 0.02143 Eigenvalues --- 0.02143 0.02147 0.02923 0.03685 0.04265 Eigenvalues --- 0.04894 0.05044 0.05346 0.05442 0.05584 Eigenvalues --- 0.05660 0.05774 0.05807 0.05849 0.05872 Eigenvalues --- 0.07083 0.07146 0.15127 0.15260 0.15310 Eigenvalues --- 0.15931 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.16216 0.16687 0.17341 0.18104 Eigenvalues --- 0.18842 0.19128 0.19819 0.19874 0.20006 Eigenvalues --- 0.22000 0.22001 0.22010 0.23474 0.25264 Eigenvalues --- 0.28111 0.31988 0.33386 0.33792 0.33825 Eigenvalues --- 0.33906 0.33987 0.34029 0.34069 0.34079 Eigenvalues --- 0.34092 0.34095 0.34108 0.34150 0.34183 Eigenvalues --- 0.34399 0.34633 0.34939 0.35105 0.35124 Eigenvalues --- 0.35125 0.35152 0.40646 0.41357 0.41684 Eigenvalues --- 0.44916 0.45527 0.46254 0.46374 0.63423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.61920895D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78626 -1.03559 0.20461 0.04472 Iteration 1 RMS(Cart)= 0.01163552 RMS(Int)= 0.00003865 Iteration 2 RMS(Cart)= 0.00006268 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52936 -0.00019 0.00005 -0.00014 -0.00010 2.52927 R2 2.84011 -0.00011 -0.00033 0.00012 -0.00022 2.83989 R3 2.06336 0.00014 0.00012 0.00006 0.00017 2.06353 R4 2.84558 -0.00019 -0.00013 -0.00013 -0.00026 2.84532 R5 2.06635 0.00015 0.00008 0.00009 0.00017 2.06652 R6 2.08077 0.00003 -0.00012 0.00010 -0.00002 2.08075 R7 2.91874 0.00002 0.00003 0.00012 0.00015 2.91889 R8 3.63691 0.00007 -0.00030 0.00030 0.00000 3.63691 R9 2.07295 0.00000 -0.00002 0.00000 -0.00002 2.07293 R10 2.07038 -0.00001 0.00005 -0.00008 -0.00002 2.07036 R11 2.07370 0.00000 -0.00003 0.00006 0.00003 2.07374 R12 3.58144 0.00000 0.00003 0.00001 0.00003 3.58148 R13 3.57713 -0.00002 0.00009 -0.00007 0.00002 3.57715 R14 3.58377 0.00001 0.00006 0.00000 0.00006 3.58383 R15 2.07195 0.00000 -0.00002 0.00000 -0.00003 2.07192 R16 2.07197 -0.00001 0.00001 0.00000 0.00001 2.07198 R17 2.07155 0.00000 0.00000 0.00001 0.00001 2.07155 R18 2.07162 0.00000 0.00001 0.00000 0.00001 2.07163 R19 2.07225 -0.00001 0.00001 -0.00002 -0.00001 2.07225 R20 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R21 2.66201 -0.00002 0.00000 -0.00006 -0.00005 2.66196 R22 2.65813 0.00003 0.00000 0.00007 0.00007 2.65820 R23 2.63638 0.00000 0.00003 0.00000 0.00003 2.63640 R24 2.05753 -0.00001 -0.00006 -0.00003 -0.00009 2.05743 R25 2.63904 -0.00001 -0.00001 -0.00001 -0.00002 2.63902 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63647 0.00000 -0.00001 0.00003 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63956 -0.00001 0.00000 -0.00004 -0.00005 2.63952 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05507 0.00000 0.00002 0.00002 0.00004 2.05511 R32 2.07660 0.00001 0.00017 -0.00002 0.00015 2.07674 R33 2.07648 -0.00001 -0.00021 0.00003 -0.00018 2.07630 R34 2.07019 0.00004 -0.00008 0.00010 0.00002 2.07021 A1 2.18513 0.00014 0.00101 -0.00015 0.00085 2.18599 A2 2.07183 0.00000 -0.00066 0.00032 -0.00034 2.07149 A3 2.02622 -0.00014 -0.00035 -0.00017 -0.00052 2.02571 A4 2.20071 0.00016 0.00083 0.00002 0.00086 2.20156 A5 2.06159 -0.00001 -0.00041 0.00015 -0.00026 2.06133 A6 2.02051 -0.00014 -0.00044 -0.00016 -0.00061 2.01990 A7 1.88732 0.00005 0.00039 0.00018 0.00058 1.88790 A8 1.94473 -0.00009 -0.00034 0.00012 -0.00021 1.94452 A9 1.93460 0.00003 -0.00025 -0.00039 -0.00064 1.93396 A10 1.89532 -0.00032 -0.00013 0.00027 0.00013 1.89546 A11 1.83281 0.00031 0.00047 -0.00019 0.00028 1.83308 A12 1.96370 0.00004 -0.00008 0.00002 -0.00006 1.96364 A13 1.93524 -0.00001 0.00011 -0.00020 -0.00009 1.93515 A14 1.94643 0.00000 0.00009 -0.00010 -0.00001 1.94643 A15 1.94271 -0.00001 -0.00013 0.00022 0.00009 1.94280 A16 1.88710 0.00001 0.00003 0.00001 0.00005 1.88714 A17 1.87120 0.00001 -0.00007 0.00005 -0.00002 1.87117 A18 1.87812 0.00001 -0.00004 0.00002 -0.00002 1.87810 A19 1.92651 0.00001 -0.00028 -0.00018 -0.00046 1.92605 A20 1.90284 -0.00001 0.00038 -0.00003 0.00035 1.90319 A21 1.90161 0.00000 0.00049 0.00020 0.00069 1.90230 A22 1.91227 -0.00001 -0.00027 -0.00015 -0.00041 1.91186 A23 1.91663 -0.00002 0.00001 -0.00020 -0.00019 1.91644 A24 1.90374 0.00003 -0.00032 0.00036 0.00004 1.90378 A25 1.93985 -0.00002 0.00008 -0.00022 -0.00014 1.93971 A26 1.92867 0.00001 -0.00042 0.00007 -0.00035 1.92831 A27 1.96427 0.00001 0.00040 0.00013 0.00053 1.96480 A28 1.87393 0.00001 0.00009 0.00010 0.00019 1.87412 A29 1.87868 0.00000 -0.00004 -0.00002 -0.00006 1.87861 A30 1.87471 -0.00001 -0.00011 -0.00006 -0.00017 1.87454 A31 1.93819 0.00000 -0.00019 -0.00006 -0.00025 1.93793 A32 1.94915 0.00004 0.00023 0.00035 0.00059 1.94973 A33 1.93498 -0.00004 0.00014 -0.00025 -0.00011 1.93487 A34 1.87599 -0.00001 -0.00009 0.00008 -0.00001 1.87598 A35 1.88782 0.00001 -0.00005 -0.00004 -0.00010 1.88772 A36 1.87490 0.00000 -0.00005 -0.00007 -0.00012 1.87477 A37 2.10302 0.00010 0.00011 0.00039 0.00050 2.10352 A38 2.13434 -0.00009 -0.00008 -0.00039 -0.00047 2.13387 A39 2.04581 0.00000 -0.00003 -0.00001 -0.00004 2.04577 A40 2.12269 0.00000 -0.00001 0.00001 0.00000 2.12270 A41 2.09183 0.00000 0.00000 -0.00002 -0.00001 2.09182 A42 2.06866 0.00000 0.00000 0.00000 0.00001 2.06866 A43 2.09384 0.00000 0.00002 0.00001 0.00003 2.09386 A44 2.09380 0.00000 -0.00001 -0.00002 -0.00003 2.09376 A45 2.09555 0.00000 -0.00001 0.00002 0.00001 2.09556 A46 2.08745 0.00000 -0.00001 -0.00001 -0.00001 2.08744 A47 2.09760 0.00000 0.00001 -0.00001 0.00000 2.09760 A48 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A49 2.09502 0.00000 -0.00002 0.00000 -0.00002 2.09500 A50 2.09565 0.00000 0.00000 0.00002 0.00002 2.09567 A51 2.09252 0.00000 0.00002 -0.00002 0.00000 2.09252 A52 2.12156 0.00000 0.00005 0.00000 0.00004 2.12161 A53 2.09035 0.00000 -0.00007 0.00005 -0.00002 2.09033 A54 2.07127 0.00000 0.00002 -0.00005 -0.00002 2.07124 A55 1.94645 -0.00004 -0.00064 0.00020 -0.00044 1.94601 A56 1.94322 -0.00003 -0.00012 0.00010 -0.00001 1.94321 A57 1.94580 0.00006 0.00045 0.00000 0.00044 1.94624 A58 1.85813 0.00002 0.00017 -0.00011 0.00006 1.85820 A59 1.88304 -0.00001 -0.00018 -0.00016 -0.00034 1.88270 A60 1.88338 -0.00001 0.00033 -0.00005 0.00028 1.88366 D1 3.13316 0.00022 0.00123 -0.00010 0.00113 3.13430 D2 0.02255 -0.00023 0.00191 -0.00046 0.00145 0.02400 D3 -0.00961 0.00021 0.00037 -0.00030 0.00007 -0.00954 D4 -3.12022 -0.00023 0.00105 -0.00066 0.00039 -3.11983 D5 2.09911 0.00000 -0.01141 -0.00148 -0.01289 2.08622 D6 -2.11134 -0.00001 -0.01169 -0.00142 -0.01311 -2.12445 D7 -0.00701 0.00000 -0.01104 -0.00141 -0.01246 -0.01947 D8 -1.04134 0.00001 -0.01056 -0.00129 -0.01185 -1.05319 D9 1.03141 -0.00001 -0.01085 -0.00122 -0.01208 1.01933 D10 3.13573 0.00000 -0.01020 -0.00122 -0.01142 3.12431 D11 0.00000 -0.00087 0.00000 0.00000 0.00000 0.00000 D12 -2.08170 -0.00045 0.00011 -0.00052 -0.00041 -2.08210 D13 2.00024 -0.00046 0.00065 -0.00034 0.00032 2.00056 D14 3.11125 -0.00043 -0.00067 0.00036 -0.00031 3.11094 D15 1.02956 -0.00001 -0.00056 -0.00016 -0.00072 1.02884 D16 -1.17169 -0.00002 -0.00002 0.00003 0.00001 -1.17168 D17 1.03638 -0.00007 -0.00034 0.00125 0.00091 1.03729 D18 3.14040 -0.00007 -0.00016 0.00106 0.00090 3.14131 D19 -1.04507 -0.00006 -0.00024 0.00117 0.00094 -1.04413 D20 -1.04055 0.00013 -0.00054 0.00078 0.00024 -1.04031 D21 1.06347 0.00013 -0.00036 0.00059 0.00023 1.06370 D22 -3.12200 0.00014 -0.00044 0.00070 0.00027 -3.12173 D23 -3.06168 -0.00006 -0.00099 0.00084 -0.00015 -3.06183 D24 -0.95766 -0.00007 -0.00081 0.00065 -0.00016 -0.95781 D25 1.14006 -0.00006 -0.00089 0.00076 -0.00012 1.13994 D26 1.06163 -0.00010 -0.00278 -0.00189 -0.00467 1.05696 D27 -1.03969 -0.00009 -0.00252 -0.00158 -0.00410 -1.04379 D28 -3.11564 -0.00012 -0.00264 -0.00212 -0.00476 -3.12039 D29 3.09577 0.00014 -0.00218 -0.00197 -0.00415 3.09163 D30 0.99446 0.00015 -0.00191 -0.00166 -0.00358 0.99088 D31 -1.08149 0.00012 -0.00203 -0.00220 -0.00423 -1.08573 D32 -1.12901 -0.00004 -0.00209 -0.00176 -0.00385 -1.13286 D33 3.05285 -0.00003 -0.00183 -0.00145 -0.00328 3.04958 D34 0.97690 -0.00006 -0.00194 -0.00199 -0.00393 0.97297 D35 3.12030 -0.00001 -0.00285 -0.00214 -0.00499 3.11531 D36 -1.08418 -0.00001 -0.00296 -0.00211 -0.00507 -1.08925 D37 1.01158 -0.00001 -0.00313 -0.00205 -0.00518 1.00640 D38 -1.06723 -0.00003 -0.00273 -0.00238 -0.00510 -1.07234 D39 1.01147 -0.00002 -0.00284 -0.00235 -0.00519 1.00629 D40 3.10723 -0.00002 -0.00300 -0.00229 -0.00529 3.10194 D41 1.02340 -0.00001 -0.00328 -0.00215 -0.00543 1.01797 D42 3.10210 0.00000 -0.00339 -0.00212 -0.00551 3.09659 D43 -1.08532 0.00000 -0.00356 -0.00206 -0.00562 -1.09094 D44 3.09880 -0.00002 -0.00106 -0.00088 -0.00194 3.09686 D45 -1.09062 0.00000 -0.00115 -0.00059 -0.00174 -1.09236 D46 0.99958 -0.00001 -0.00096 -0.00062 -0.00158 0.99800 D47 0.98874 -0.00002 -0.00078 -0.00056 -0.00134 0.98740 D48 3.08251 0.00000 -0.00087 -0.00027 -0.00114 3.08137 D49 -1.11048 0.00000 -0.00068 -0.00029 -0.00098 -1.11146 D50 -1.10977 0.00000 -0.00044 -0.00044 -0.00088 -1.11064 D51 0.98400 0.00001 -0.00052 -0.00015 -0.00067 0.98333 D52 3.07420 0.00001 -0.00034 -0.00018 -0.00051 3.07368 D53 1.20511 0.00004 0.00851 0.00707 0.01559 1.22070 D54 -1.92853 0.00005 0.00901 0.00773 0.01673 -1.91179 D55 -2.96610 0.00004 0.00848 0.00686 0.01533 -2.95076 D56 0.18345 0.00005 0.00897 0.00751 0.01648 0.19993 D57 -0.87027 0.00003 0.00796 0.00678 0.01474 -0.85554 D58 2.27927 0.00004 0.00845 0.00743 0.01588 2.29515 D59 -3.13363 0.00001 0.00039 0.00056 0.00096 -3.13267 D60 0.01159 0.00001 0.00036 0.00082 0.00119 0.01278 D61 0.00040 0.00000 -0.00007 -0.00006 -0.00013 0.00027 D62 -3.13756 0.00000 -0.00011 0.00020 0.00010 -3.13747 D63 3.13446 -0.00001 -0.00040 -0.00060 -0.00100 3.13346 D64 -0.00967 -0.00001 -0.00024 -0.00076 -0.00100 -0.01066 D65 0.00058 0.00000 0.00007 0.00003 0.00011 0.00068 D66 3.13963 0.00000 0.00024 -0.00013 0.00011 3.13974 D67 -0.00108 0.00000 -0.00002 0.00009 0.00007 -0.00101 D68 -3.14022 0.00000 -0.00001 0.00020 0.00018 -3.14003 D69 3.13693 0.00000 0.00001 -0.00016 -0.00016 3.13678 D70 -0.00221 0.00000 0.00002 -0.00006 -0.00004 -0.00225 D71 0.00076 0.00000 0.00012 -0.00010 0.00002 0.00079 D72 -3.13959 0.00000 0.00005 0.00009 0.00014 -3.13945 D73 3.13990 0.00000 0.00011 -0.00020 -0.00009 3.13981 D74 -0.00046 0.00000 0.00004 -0.00001 0.00003 -0.00043 D75 0.00020 0.00000 -0.00012 0.00007 -0.00005 0.00015 D76 -3.13982 0.00000 -0.00010 0.00018 0.00008 -3.13974 D77 3.14056 0.00000 -0.00005 -0.00012 -0.00017 3.14039 D78 0.00054 0.00000 -0.00003 -0.00001 -0.00003 0.00051 D79 -0.00088 0.00000 0.00002 -0.00004 -0.00002 -0.00090 D80 -3.13997 0.00000 -0.00014 0.00012 -0.00002 -3.13999 D81 3.13913 0.00000 0.00000 -0.00015 -0.00015 3.13899 D82 0.00005 0.00000 -0.00016 0.00001 -0.00015 -0.00010 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.053766 0.001800 NO RMS Displacement 0.011635 0.001200 NO Predicted change in Energy=-2.392619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029221 -0.011791 0.013750 2 6 0 -0.032334 -0.001544 1.350725 3 6 0 1.141478 0.001086 2.293711 4 1 0 2.064344 -0.006900 1.693175 5 6 0 1.135692 -1.246194 3.204801 6 1 0 1.177357 -2.165996 2.608548 7 1 0 1.989314 -1.246240 3.891565 8 1 0 0.222064 -1.293225 3.810856 9 14 0 1.211203 1.643818 3.293978 10 6 0 -0.364709 1.854994 4.325396 11 1 0 -0.326941 2.774537 4.921325 12 1 0 -1.243688 1.923073 3.673511 13 1 0 -0.531668 1.019122 5.014699 14 6 0 1.378354 3.094099 2.088988 15 1 0 1.375543 4.051586 2.622839 16 1 0 2.311330 3.039432 1.515347 17 1 0 0.551331 3.101462 1.370180 18 6 0 2.725772 1.608020 4.434781 19 6 0 4.026362 1.690195 3.899985 20 6 0 5.156734 1.655411 4.716942 21 6 0 5.013727 1.537783 6.101120 22 6 0 3.736974 1.454776 6.657460 23 6 0 2.610957 1.489272 5.831708 24 1 0 1.626370 1.424489 6.288963 25 1 0 3.616682 1.364749 7.734357 26 1 0 5.892073 1.512344 6.741128 27 1 0 6.148127 1.722327 4.275453 28 1 0 4.164958 1.787001 2.824443 29 6 0 -1.156872 -0.023178 -0.909005 30 1 0 -1.168375 0.861384 -1.561035 31 1 0 -1.138916 -0.898863 -1.572372 32 1 0 -2.099579 -0.041968 -0.351251 33 1 0 1.010233 -0.009954 -0.465854 34 1 0 -1.019244 -0.024481 1.821196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338430 0.000000 3 C 2.536829 1.505678 0.000000 4 H 2.638602 2.124468 1.101086 0.000000 5 C 3.595947 2.520127 1.544612 2.164083 0.000000 6 H 3.562554 2.780346 2.190127 2.507260 1.096945 7 H 4.516999 3.477384 2.197222 2.524780 1.095589 8 H 4.012141 2.790234 2.195972 3.087589 1.097375 9 Si 3.859795 2.833696 1.924569 2.452609 2.892374 10 C 4.714908 3.522197 3.135812 4.036773 3.622749 11 H 5.654623 4.532394 4.092999 4.886265 4.609993 12 H 4.331033 3.250671 3.359599 4.311567 3.990664 13 H 5.136815 3.836117 3.352550 4.338723 3.344769 14 C 3.971564 3.481103 3.108818 3.200538 4.487991 15 H 5.013078 4.475293 4.070585 4.220193 5.335043 16 H 4.095458 3.842837 3.347529 3.061497 4.754259 17 H 3.435818 3.157481 3.288391 3.472096 4.754937 18 C 5.425927 4.439510 3.110692 3.249901 3.491095 19 C 5.828954 5.082688 3.708876 3.405826 4.178712 20 C 7.154786 6.403386 4.973040 4.633500 5.184078 21 C 8.018887 7.099191 5.643768 5.524028 5.583757 22 C 7.748363 6.670082 5.281299 5.438594 5.097329 23 C 6.539662 5.411906 4.109926 4.434498 4.069377 24 H 6.632653 5.401024 4.268868 4.833421 4.109181 25 H 8.623949 7.478825 6.130811 6.386474 5.786986 26 H 9.052824 8.151497 6.680687 6.514709 6.537454 27 H 7.655735 7.051515 5.653009 5.131829 5.923084 28 H 5.314129 4.794580 3.551422 2.985033 4.303649 29 C 1.502805 2.524170 3.942130 4.140995 4.865698 30 H 2.162549 3.242465 4.575435 4.668434 5.697702 31 H 2.160376 3.251800 4.577849 4.660502 5.302440 32 H 2.160076 2.678032 4.183555 4.638876 4.956072 33 H 1.091974 2.094511 2.762706 2.402617 3.875273 34 H 2.089569 1.093553 2.211932 3.086295 2.837375 6 7 8 9 10 6 H 0.000000 7 H 1.775207 0.000000 8 H 1.766313 1.769716 0.000000 9 Si 3.871130 3.052049 3.141939 0.000000 10 C 4.636151 3.917561 3.243506 1.895235 0.000000 11 H 5.658685 4.753114 4.252203 2.508519 1.096411 12 H 4.869918 4.532593 3.537212 2.499704 1.096446 13 H 4.342270 3.570524 2.713723 2.527593 1.096219 14 C 5.289512 4.739314 4.852880 1.892948 3.094377 15 H 6.220756 5.482092 5.595435 2.504951 3.279054 16 H 5.438517 4.910916 5.329758 2.514269 4.057149 17 H 5.447163 5.227590 5.037717 2.502230 3.335583 18 C 4.469443 2.997375 3.882661 1.896479 3.102263 19 C 4.965365 3.573833 4.835434 2.880020 4.414707 20 C 5.906262 4.374171 5.819486 4.194304 5.538906 21 C 6.374463 4.666904 6.018301 4.727630 5.672865 22 C 6.004608 4.242638 5.292377 4.210495 4.735241 23 C 5.079858 3.410810 4.187236 2.902287 3.355192 24 H 5.161265 3.607220 3.936884 3.031568 2.829368 25 H 6.685087 4.922666 5.829418 5.057784 5.264297 26 H 7.268904 5.564290 6.971852 5.814695 6.715690 27 H 6.527342 5.124011 6.665406 5.034151 6.514379 28 H 4.959693 3.882361 5.099727 2.994267 4.772354 29 C 4.734287 5.868547 5.078540 5.104088 5.617295 30 H 5.661529 6.644090 5.952552 5.463126 6.023555 31 H 4.944779 6.305641 5.566591 5.972407 6.554906 32 H 4.900022 6.014217 4.927353 5.204887 5.336597 33 H 3.758776 4.634016 4.534120 4.112382 5.322084 34 H 3.167186 3.851044 2.666328 3.150746 3.198727 11 12 13 14 15 11 H 0.000000 12 H 1.767047 0.000000 13 H 1.769779 1.767169 0.000000 14 C 3.321488 3.279805 4.063680 0.000000 15 H 3.132465 3.534805 4.307468 1.096260 0.000000 16 H 4.316403 4.306053 4.940623 1.096585 1.768246 17 H 3.672719 3.148972 4.334922 1.095767 1.775166 18 C 3.304019 4.054060 3.360658 3.086537 3.328252 19 C 4.601106 5.280052 4.740101 3.501800 3.772812 20 C 5.600438 6.490439 5.731618 4.822046 4.942098 21 C 5.607514 6.722870 5.674568 5.633406 5.626191 22 C 4.612087 5.824968 4.594536 5.396425 5.347705 23 C 3.333459 4.438951 3.280951 4.254731 4.288186 24 H 2.740162 3.914896 2.538739 4.526467 4.517191 25 H 5.045078 6.358096 4.972404 6.314345 6.194304 26 H 6.601587 7.778050 6.669953 6.672182 6.618693 27 H 6.591722 7.419001 6.757266 5.423387 5.561846 28 H 5.054631 5.476576 5.238812 3.164579 3.598586 29 C 6.519872 4.979446 6.047109 5.013257 5.957411 30 H 6.810958 5.341660 6.608370 4.979308 5.844117 31 H 7.504750 5.957650 6.887447 5.973772 6.959112 32 H 6.234982 4.559896 5.690139 5.280691 6.138312 33 H 6.209921 5.094222 5.785578 4.037062 5.115621 34 H 4.233743 2.697112 3.394893 3.942806 4.794992 16 17 18 19 20 16 H 0.000000 17 H 1.767065 0.000000 18 C 3.277773 4.043556 0.000000 19 C 3.232379 4.524094 1.408649 0.000000 20 C 4.501339 5.873808 2.447742 1.395124 0.000000 21 C 5.530571 6.688787 2.831317 2.417254 1.396509 22 C 5.566411 6.388680 2.446695 2.782595 2.412795 23 C 4.596058 5.171697 1.406659 2.403185 2.784113 24 H 5.085728 5.306823 2.163414 3.396731 3.871440 25 H 6.571499 7.274290 3.426384 3.869905 3.400153 26 H 6.516326 7.739244 3.918399 3.403616 2.158360 27 H 4.906522 6.454979 3.427968 2.154970 1.087313 28 H 2.591959 4.111082 2.167135 1.088747 2.140675 29 C 5.223551 4.228004 6.803806 7.275159 8.621518 30 H 5.129948 4.070302 7.188300 7.582543 8.947094 31 H 6.078518 5.245775 7.570084 7.958015 9.258240 32 H 5.695203 4.457780 6.993753 7.655099 9.012312 33 H 3.862222 3.641775 5.438486 5.572081 6.843120 34 H 4.535838 3.527271 4.849848 5.720105 7.024962 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418313 1.396772 0.000000 24 H 3.394453 2.142746 1.087516 0.000000 25 H 2.156186 1.087328 2.155704 2.460503 0.000000 26 H 1.087083 2.157490 3.404893 4.290501 2.487106 27 H 2.157309 3.399882 3.871410 4.958752 4.301174 28 H 3.393984 3.871119 3.398117 4.310307 4.958443 29 C 9.468619 9.131564 7.869006 7.851937 9.971001 30 H 9.868360 9.589485 8.326479 8.351656 10.466827 31 H 10.132855 9.851094 8.636269 8.651321 10.693683 32 H 9.732822 9.242707 7.922300 7.754072 10.001577 33 H 7.845292 7.766734 6.668529 6.932879 8.713601 34 H 7.560103 6.942568 5.617296 5.390707 7.641154 26 27 28 29 30 26 H 0.000000 27 H 2.487813 0.000000 28 H 4.289380 2.458164 0.000000 29 C 10.515226 9.126248 6.748130 0.000000 30 H 10.917856 9.398777 6.966608 1.098966 0.000000 31 H 11.151817 9.704056 7.394385 1.098728 1.760530 32 H 10.797418 9.619968 7.257726 1.095508 1.773912 33 H 8.836874 7.202690 4.899734 2.211991 2.589399 34 H 8.621708 7.774697 5.582465 2.733668 3.499498 31 32 33 34 31 H 0.000000 32 H 1.774339 0.000000 33 H 2.575536 3.112088 0.000000 34 H 3.506447 2.426305 3.057709 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2119210 0.2957907 0.2920725 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7094450126 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000649 -0.000754 -0.000168 Rot= 1.000000 0.000076 0.000029 0.000049 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943736684 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110569 0.001105699 0.000224215 2 6 0.000172424 -0.001929542 -0.000154992 3 6 -0.000156589 0.001802914 -0.000096057 4 1 0.000031623 -0.001123536 0.000009487 5 6 0.000017255 -0.000012311 0.000011839 6 1 -0.000000956 0.000004491 -0.000013900 7 1 0.000000952 -0.000002654 -0.000010004 8 1 0.000003595 0.000013978 -0.000023294 9 14 -0.000018300 0.000120477 0.000041067 10 6 -0.000021198 0.000024810 -0.000015624 11 1 0.000023673 -0.000011258 0.000017475 12 1 -0.000000833 0.000009249 0.000021614 13 1 -0.000004844 -0.000010256 -0.000011074 14 6 0.000040721 -0.000033685 -0.000010578 15 1 -0.000012991 0.000000995 0.000000368 16 1 -0.000017396 0.000018850 -0.000011170 17 1 -0.000012908 -0.000024117 0.000014883 18 6 0.000063801 0.000028077 -0.000097321 19 6 -0.000006829 0.000036508 0.000046556 20 6 0.000002275 -0.000011944 0.000016521 21 6 0.000010782 -0.000000177 -0.000009749 22 6 -0.000011198 -0.000016025 -0.000002313 23 6 -0.000038575 -0.000072296 0.000028965 24 1 0.000009963 0.000003810 0.000007122 25 1 0.000003855 -0.000009238 0.000000510 26 1 0.000002628 -0.000008445 -0.000001603 27 1 0.000000189 -0.000001666 -0.000001059 28 1 -0.000006050 0.000010295 0.000006625 29 6 0.000092167 0.000043590 0.000011294 30 1 0.000013247 -0.000011527 -0.000016530 31 1 -0.000012430 -0.000023945 0.000021853 32 1 -0.000039484 0.000020947 0.000010733 33 1 0.000062729 0.000056884 -0.000106223 34 1 -0.000080730 0.000001047 0.000090363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929542 RMS 0.000308543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875195 RMS 0.000109928 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.42D-06 DEPred=-2.39D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 5.4840D-01 1.5994D-01 Trust test= 1.85D+00 RLast= 5.33D-02 DXMaxT set to 3.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00231 0.00445 0.00833 0.00861 Eigenvalues --- 0.00970 0.01234 0.01509 0.01610 0.02012 Eigenvalues --- 0.02059 0.02072 0.02111 0.02139 0.02143 Eigenvalues --- 0.02144 0.02147 0.02946 0.03639 0.04248 Eigenvalues --- 0.04884 0.05045 0.05346 0.05445 0.05562 Eigenvalues --- 0.05662 0.05760 0.05806 0.05846 0.05875 Eigenvalues --- 0.07106 0.07173 0.14272 0.15235 0.15413 Eigenvalues --- 0.15924 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16066 0.16215 0.16722 0.17251 0.17783 Eigenvalues --- 0.18493 0.19754 0.19869 0.19916 0.20361 Eigenvalues --- 0.22000 0.22001 0.22064 0.23478 0.25438 Eigenvalues --- 0.28151 0.32002 0.33351 0.33815 0.33830 Eigenvalues --- 0.33926 0.33993 0.34030 0.34070 0.34079 Eigenvalues --- 0.34094 0.34096 0.34108 0.34150 0.34187 Eigenvalues --- 0.34410 0.34634 0.34938 0.35106 0.35124 Eigenvalues --- 0.35125 0.35152 0.39228 0.41342 0.41587 Eigenvalues --- 0.44917 0.45526 0.46254 0.46378 0.61652 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.91423126D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.78945 -2.46864 0.57645 0.17535 -0.07261 Iteration 1 RMS(Cart)= 0.01965330 RMS(Int)= 0.00011282 Iteration 2 RMS(Cart)= 0.00018865 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52927 -0.00016 -0.00038 0.00015 -0.00024 2.52903 R2 2.83989 -0.00007 -0.00015 -0.00012 -0.00026 2.83963 R3 2.06353 0.00010 0.00048 -0.00022 0.00027 2.06380 R4 2.84532 -0.00014 -0.00059 0.00008 -0.00052 2.84480 R5 2.06652 0.00011 0.00053 -0.00025 0.00028 2.06680 R6 2.08075 0.00003 0.00015 -0.00015 0.00000 2.08075 R7 2.91889 -0.00001 0.00020 -0.00020 0.00000 2.91889 R8 3.63691 0.00010 0.00064 0.00001 0.00065 3.63756 R9 2.07293 0.00000 -0.00002 0.00001 0.00000 2.07292 R10 2.07036 0.00000 -0.00006 0.00002 -0.00005 2.07032 R11 2.07374 -0.00001 0.00004 -0.00005 -0.00001 2.07372 R12 3.58148 0.00001 0.00004 0.00009 0.00013 3.58161 R13 3.57715 -0.00002 -0.00012 0.00004 -0.00008 3.57707 R14 3.58383 0.00001 0.00014 -0.00005 0.00009 3.58391 R15 2.07192 0.00000 -0.00003 0.00002 -0.00001 2.07190 R16 2.07198 -0.00001 -0.00001 -0.00003 -0.00003 2.07195 R17 2.07155 0.00000 0.00000 0.00001 0.00001 2.07156 R18 2.07163 0.00000 -0.00001 0.00001 0.00000 2.07163 R19 2.07225 -0.00001 -0.00004 0.00000 -0.00003 2.07221 R20 2.07070 0.00000 0.00001 0.00000 0.00001 2.07071 R21 2.66196 -0.00003 -0.00011 -0.00006 -0.00017 2.66179 R22 2.65820 0.00004 0.00016 0.00007 0.00023 2.65843 R23 2.63640 0.00001 0.00002 0.00006 0.00008 2.63648 R24 2.05743 -0.00001 -0.00010 -0.00004 -0.00014 2.05729 R25 2.63902 -0.00001 -0.00003 -0.00004 -0.00007 2.63895 R26 2.05472 0.00000 0.00001 0.00000 0.00000 2.05473 R27 2.63649 0.00000 0.00004 0.00001 0.00005 2.63654 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63952 -0.00001 -0.00006 -0.00002 -0.00008 2.63944 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05511 -0.00001 0.00002 0.00001 0.00003 2.05514 R32 2.07674 -0.00001 0.00013 -0.00003 0.00010 2.07685 R33 2.07630 0.00001 -0.00011 -0.00002 -0.00012 2.07617 R34 2.07021 0.00004 0.00017 -0.00007 0.00010 2.07031 A1 2.18599 0.00000 0.00074 -0.00013 0.00061 2.18660 A2 2.07149 0.00007 0.00025 -0.00012 0.00013 2.07162 A3 2.02571 -0.00007 -0.00099 0.00025 -0.00075 2.02496 A4 2.20156 0.00005 0.00092 0.00012 0.00104 2.20260 A5 2.06133 0.00004 0.00004 -0.00018 -0.00013 2.06120 A6 2.01990 -0.00007 -0.00097 0.00005 -0.00092 2.01898 A7 1.88790 0.00003 0.00085 0.00001 0.00086 1.88876 A8 1.94452 -0.00008 0.00000 -0.00004 -0.00004 1.94448 A9 1.93396 0.00004 -0.00103 -0.00015 -0.00118 1.93278 A10 1.89546 -0.00032 0.00023 -0.00008 0.00015 1.89561 A11 1.83308 0.00030 -0.00001 0.00006 0.00004 1.83313 A12 1.96364 0.00004 0.00005 0.00020 0.00025 1.96389 A13 1.93515 -0.00001 -0.00035 0.00025 -0.00009 1.93505 A14 1.94643 0.00001 0.00005 0.00002 0.00007 1.94650 A15 1.94280 -0.00003 0.00007 -0.00024 -0.00018 1.94263 A16 1.88714 0.00000 0.00008 0.00005 0.00014 1.88728 A17 1.87117 0.00001 0.00007 -0.00008 -0.00001 1.87117 A18 1.87810 0.00001 0.00010 -0.00002 0.00008 1.87818 A19 1.92605 0.00003 -0.00049 -0.00001 -0.00050 1.92555 A20 1.90319 -0.00003 0.00016 -0.00014 0.00002 1.90320 A21 1.90230 0.00000 0.00066 0.00026 0.00092 1.90322 A22 1.91186 -0.00001 -0.00045 -0.00016 -0.00061 1.91125 A23 1.91644 -0.00004 -0.00042 -0.00023 -0.00066 1.91578 A24 1.90378 0.00005 0.00057 0.00029 0.00086 1.90464 A25 1.93971 -0.00002 -0.00037 -0.00008 -0.00044 1.93927 A26 1.92831 0.00003 -0.00007 0.00001 -0.00005 1.92826 A27 1.96480 0.00000 0.00045 0.00009 0.00054 1.96533 A28 1.87412 0.00000 0.00023 0.00012 0.00034 1.87446 A29 1.87861 0.00001 -0.00006 -0.00008 -0.00014 1.87847 A30 1.87454 -0.00001 -0.00018 -0.00007 -0.00024 1.87430 A31 1.93793 0.00001 -0.00022 0.00012 -0.00010 1.93784 A32 1.94973 0.00004 0.00085 0.00041 0.00126 1.95099 A33 1.93487 -0.00006 -0.00048 -0.00038 -0.00086 1.93401 A34 1.87598 -0.00001 0.00011 0.00002 0.00012 1.87610 A35 1.88772 0.00001 -0.00011 -0.00007 -0.00017 1.88755 A36 1.87477 0.00000 -0.00015 -0.00011 -0.00027 1.87450 A37 2.10352 0.00011 0.00090 0.00039 0.00129 2.10481 A38 2.13387 -0.00010 -0.00085 -0.00035 -0.00120 2.13266 A39 2.04577 -0.00001 -0.00006 -0.00004 -0.00011 2.04566 A40 2.12270 0.00001 0.00003 0.00001 0.00004 2.12274 A41 2.09182 -0.00001 -0.00005 -0.00003 -0.00008 2.09174 A42 2.06866 0.00000 0.00002 0.00002 0.00004 2.06870 A43 2.09386 0.00001 0.00004 0.00003 0.00006 2.09393 A44 2.09376 0.00000 -0.00004 -0.00003 -0.00007 2.09369 A45 2.09556 0.00000 0.00000 0.00001 0.00001 2.09557 A46 2.08744 0.00000 -0.00002 -0.00003 -0.00006 2.08738 A47 2.09760 0.00000 0.00000 0.00002 0.00002 2.09762 A48 2.09815 0.00000 0.00003 0.00001 0.00004 2.09818 A49 2.09500 0.00000 -0.00002 0.00001 -0.00001 2.09499 A50 2.09567 0.00000 0.00002 -0.00001 0.00001 2.09567 A51 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A52 2.12161 0.00000 0.00004 0.00002 0.00007 2.12168 A53 2.09033 0.00001 0.00004 0.00002 0.00006 2.09039 A54 2.07124 -0.00001 -0.00009 -0.00004 -0.00013 2.07112 A55 1.94601 0.00001 0.00002 -0.00026 -0.00024 1.94577 A56 1.94321 -0.00002 -0.00004 -0.00014 -0.00019 1.94302 A57 1.94624 0.00002 0.00040 0.00007 0.00047 1.94671 A58 1.85820 0.00001 -0.00008 0.00017 0.00009 1.85829 A59 1.88270 0.00000 -0.00039 0.00013 -0.00026 1.88244 A60 1.88366 -0.00001 0.00005 0.00006 0.00012 1.88377 D1 3.13430 0.00021 0.00058 0.00011 0.00069 3.13498 D2 0.02400 -0.00023 0.00086 0.00032 0.00118 0.02518 D3 -0.00954 0.00022 -0.00030 0.00038 0.00008 -0.00945 D4 -3.11983 -0.00023 -0.00002 0.00059 0.00057 -3.11926 D5 2.08622 0.00003 -0.00889 0.00096 -0.00793 2.07829 D6 -2.12445 0.00003 -0.00900 0.00091 -0.00809 -2.13254 D7 -0.01947 0.00002 -0.00869 0.00094 -0.00775 -0.02722 D8 -1.05319 0.00003 -0.00803 0.00070 -0.00733 -1.06052 D9 1.01933 0.00003 -0.00814 0.00064 -0.00750 1.01183 D10 3.12431 0.00002 -0.00783 0.00067 -0.00716 3.11715 D11 0.00000 -0.00088 0.00000 0.00000 0.00000 0.00000 D12 -2.08210 -0.00045 -0.00082 0.00012 -0.00070 -2.08281 D13 2.00056 -0.00047 -0.00009 -0.00001 -0.00009 2.00046 D14 3.11094 -0.00043 -0.00026 -0.00021 -0.00047 3.11048 D15 1.02884 -0.00001 -0.00108 -0.00009 -0.00117 1.02767 D16 -1.17168 -0.00003 -0.00034 -0.00022 -0.00056 -1.17225 D17 1.03729 -0.00008 0.00185 -0.00148 0.00037 1.03766 D18 3.14131 -0.00008 0.00175 -0.00122 0.00053 -3.14135 D19 -1.04413 -0.00008 0.00195 -0.00139 0.00056 -1.04357 D20 -1.04031 0.00013 0.00066 -0.00142 -0.00076 -1.04107 D21 1.06370 0.00014 0.00056 -0.00116 -0.00060 1.06310 D22 -3.12173 0.00014 0.00076 -0.00133 -0.00057 -3.12230 D23 -3.06183 -0.00006 0.00051 -0.00155 -0.00104 -3.06287 D24 -0.95781 -0.00006 0.00041 -0.00130 -0.00089 -0.95870 D25 1.13994 -0.00005 0.00061 -0.00147 -0.00086 1.13908 D26 1.05696 -0.00009 -0.00520 -0.00209 -0.00728 1.04968 D27 -1.04379 -0.00008 -0.00444 -0.00179 -0.00623 -1.05002 D28 -3.12039 -0.00012 -0.00560 -0.00222 -0.00782 -3.12821 D29 3.09163 0.00014 -0.00471 -0.00212 -0.00683 3.08480 D30 0.99088 0.00015 -0.00395 -0.00182 -0.00578 0.98510 D31 -1.08573 0.00011 -0.00512 -0.00225 -0.00736 -1.09309 D32 -1.13286 -0.00004 -0.00442 -0.00208 -0.00650 -1.13936 D33 3.04958 -0.00003 -0.00366 -0.00178 -0.00544 3.04413 D34 0.97297 -0.00007 -0.00482 -0.00221 -0.00703 0.96594 D35 3.11531 -0.00001 -0.00579 -0.00238 -0.00817 3.10714 D36 -1.08925 0.00000 -0.00579 -0.00227 -0.00806 -1.09731 D37 1.00640 0.00000 -0.00576 -0.00228 -0.00805 0.99835 D38 -1.07234 -0.00004 -0.00619 -0.00266 -0.00885 -1.08119 D39 1.00629 -0.00003 -0.00619 -0.00255 -0.00874 0.99755 D40 3.10194 -0.00003 -0.00616 -0.00257 -0.00873 3.09321 D41 1.01797 0.00000 -0.00603 -0.00254 -0.00858 1.00939 D42 3.09659 0.00000 -0.00603 -0.00244 -0.00847 3.08812 D43 -1.09094 0.00001 -0.00600 -0.00245 -0.00845 -1.09940 D44 3.09686 -0.00001 -0.00234 -0.00079 -0.00313 3.09373 D45 -1.09236 0.00001 -0.00179 -0.00040 -0.00219 -1.09454 D46 0.99800 0.00000 -0.00174 -0.00053 -0.00227 0.99573 D47 0.98740 -0.00002 -0.00156 -0.00058 -0.00215 0.98526 D48 3.08137 0.00000 -0.00101 -0.00020 -0.00121 3.08017 D49 -1.11146 -0.00001 -0.00096 -0.00033 -0.00129 -1.11274 D50 -1.11064 -0.00001 -0.00112 -0.00038 -0.00150 -1.11214 D51 0.98333 0.00002 -0.00057 0.00000 -0.00056 0.98277 D52 3.07368 0.00001 -0.00052 -0.00012 -0.00064 3.07304 D53 1.22070 0.00003 0.01850 0.00839 0.02690 1.24760 D54 -1.91179 0.00004 0.02022 0.00908 0.02930 -1.88249 D55 -2.95076 0.00004 0.01806 0.00840 0.02645 -2.92431 D56 0.19993 0.00005 0.01977 0.00908 0.02885 0.22878 D57 -0.85554 0.00004 0.01759 0.00824 0.02584 -0.82970 D58 2.29515 0.00005 0.01931 0.00893 0.02824 2.32339 D59 -3.13267 0.00001 0.00150 0.00083 0.00233 -3.13034 D60 0.01278 0.00001 0.00184 0.00072 0.00256 0.01534 D61 0.00027 0.00000 -0.00014 0.00018 0.00004 0.00031 D62 -3.13747 0.00000 0.00021 0.00007 0.00027 -3.13720 D63 3.13346 -0.00001 -0.00157 -0.00082 -0.00239 3.13108 D64 -0.01066 -0.00001 -0.00168 -0.00071 -0.00239 -0.01305 D65 0.00068 0.00000 0.00009 -0.00016 -0.00007 0.00061 D66 3.13974 0.00000 -0.00002 -0.00005 -0.00007 3.13967 D67 -0.00101 0.00000 0.00012 -0.00016 -0.00004 -0.00104 D68 -3.14003 0.00000 0.00027 -0.00013 0.00014 -3.13989 D69 3.13678 0.00000 -0.00022 -0.00005 -0.00027 3.13651 D70 -0.00225 0.00000 -0.00007 -0.00002 -0.00009 -0.00234 D71 0.00079 0.00000 -0.00005 0.00012 0.00006 0.00085 D72 -3.13945 0.00000 0.00015 -0.00004 0.00011 -3.13935 D73 3.13981 0.00000 -0.00020 0.00009 -0.00011 3.13970 D74 -0.00043 0.00000 0.00000 -0.00007 -0.00007 -0.00050 D75 0.00015 0.00000 0.00001 -0.00010 -0.00010 0.00005 D76 -3.13974 0.00000 0.00020 -0.00013 0.00008 -3.13966 D77 3.14039 0.00000 -0.00020 0.00006 -0.00014 3.14025 D78 0.00051 0.00000 0.00000 0.00003 0.00003 0.00054 D79 -0.00090 0.00000 -0.00003 0.00013 0.00010 -0.00080 D80 -3.13999 0.00000 0.00008 0.00002 0.00010 -3.13988 D81 3.13899 0.00000 -0.00022 0.00015 -0.00007 3.13891 D82 -0.00010 0.00000 -0.00012 0.00005 -0.00007 -0.00017 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.096490 0.001800 NO RMS Displacement 0.019650 0.001200 NO Predicted change in Energy=-1.749148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019934 -0.017785 0.017834 2 6 0 -0.034407 -0.003635 1.354962 3 6 0 1.143277 0.000219 2.292664 4 1 0 2.064039 -0.010646 1.688947 5 6 0 1.139292 -1.243951 3.208007 6 1 0 1.177186 -2.165776 2.614638 7 1 0 1.995540 -1.242938 3.891454 8 1 0 0.227896 -1.287482 3.817661 9 14 0 1.217631 1.646820 3.286881 10 6 0 -0.360189 1.867869 4.313430 11 1 0 -0.316476 2.785299 4.912188 12 1 0 -1.236216 1.945150 3.658633 13 1 0 -0.536944 1.031588 4.999794 14 6 0 1.391903 3.091802 2.076617 15 1 0 1.388660 4.051434 2.606602 16 1 0 2.326197 3.033846 1.505483 17 1 0 0.566835 3.097344 1.355543 18 6 0 2.728433 1.610242 4.432718 19 6 0 4.030435 1.717422 3.906080 20 6 0 5.157319 1.679722 4.727786 21 6 0 5.009261 1.533896 6.108709 22 6 0 3.730925 1.425691 6.657090 23 6 0 2.608508 1.463358 5.826659 24 1 0 1.622630 1.378687 6.277882 25 1 0 3.606613 1.313689 7.731466 26 1 0 5.884849 1.506195 6.752389 27 1 0 6.149907 1.766495 4.292475 28 1 0 4.172900 1.836696 2.833382 29 6 0 -1.170450 -0.029466 -0.899146 30 1 0 -1.187444 0.857416 -1.547989 31 1 0 -1.152897 -0.902738 -1.565590 32 1 0 -2.110706 -0.052738 -0.337339 33 1 0 0.998415 -0.018648 -0.467233 34 1 0 -1.018983 -0.024448 1.830737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338306 0.000000 3 C 2.537139 1.505404 0.000000 4 H 2.640272 2.124870 1.101088 0.000000 5 C 3.596338 2.519867 1.544612 2.164195 0.000000 6 H 3.563213 2.780215 2.190057 2.507587 1.096943 7 H 4.517627 3.477118 2.197253 2.524732 1.095564 8 H 4.011740 2.789615 2.195840 3.087581 1.097368 9 Si 3.859022 2.832651 1.924913 2.452956 2.892907 10 C 4.706626 3.515849 3.135606 4.036535 3.626820 11 H 5.650235 4.528971 4.092611 4.886046 4.610678 12 H 4.322782 3.247924 3.363127 4.312365 4.002058 13 H 5.121642 3.822176 3.348944 4.337405 3.346393 14 C 3.973716 3.483802 3.109080 3.198006 4.488051 15 H 5.013350 4.476082 4.070764 4.218854 5.335257 16 H 4.104193 3.849857 3.349903 3.061261 4.754669 17 H 3.434035 3.158728 3.286741 3.465889 4.754595 18 C 5.429332 4.439648 3.112030 3.255301 3.488797 19 C 5.849232 5.098351 3.726604 3.430541 4.197111 20 C 7.173416 6.415891 4.986289 4.654059 5.196357 21 C 8.024952 7.099345 5.644484 5.531206 5.577379 22 C 7.741756 6.658323 5.270304 5.433601 5.073432 23 C 6.529698 5.397513 4.095950 4.426037 4.042952 24 H 6.611124 5.375103 4.244045 4.814916 4.066445 25 H 8.610297 7.460039 6.113412 6.375378 5.752467 26 H 9.059469 8.151650 6.681289 6.522104 6.530410 27 H 7.683279 7.071640 5.673211 5.160514 5.945176 28 H 5.349163 4.824312 3.583803 3.028152 4.339759 29 C 1.502666 2.524334 3.942317 4.142524 4.866065 30 H 2.162300 3.240066 4.573583 4.669414 5.696397 31 H 2.160071 3.254079 4.579724 4.662244 5.306391 32 H 2.160324 2.679050 4.184271 4.640701 4.954892 33 H 1.092116 2.094598 2.763760 2.405147 3.876674 34 H 2.089500 1.093703 2.211188 3.086312 2.835879 6 7 8 9 10 6 H 0.000000 7 H 1.775273 0.000000 8 H 1.766300 1.769744 0.000000 9 Si 3.871618 3.053088 3.141883 0.000000 10 C 4.638934 3.924875 3.247748 1.895305 0.000000 11 H 5.658878 4.755419 4.252279 2.508235 1.096404 12 H 4.879974 4.545587 3.552298 2.499713 1.096428 13 H 4.341699 3.579855 2.713025 2.528066 1.096223 14 C 5.289394 4.737930 4.854304 1.892903 3.093731 15 H 6.220810 5.481744 5.596254 2.504835 3.277146 16 H 5.439349 4.908470 5.331314 2.515182 4.057184 17 H 5.445941 5.225906 5.040199 2.501524 3.334678 18 C 4.468791 2.995118 3.876569 1.896524 3.101643 19 C 4.988795 3.592316 4.847326 2.881017 4.412046 20 C 5.924078 4.386141 5.825104 4.195049 5.536243 21 C 6.370314 4.659349 6.005874 4.727782 5.671469 22 C 5.980103 4.216856 5.262592 4.209971 4.735554 23 C 5.053353 3.383014 4.155781 2.901495 3.356584 24 H 5.116736 3.564690 3.886698 3.030183 2.833715 25 H 6.647610 4.886470 5.787892 5.056931 5.265511 26 H 7.264052 5.556024 6.958332 5.814847 6.714152 27 H 6.557884 5.145509 6.680003 5.035165 6.510919 28 H 5.004191 3.917213 5.127607 2.995886 4.768691 29 C 4.735176 5.869059 5.078016 5.102518 5.606010 30 H 5.662034 6.643073 5.949283 5.457427 6.005131 31 H 4.949632 6.309336 5.570818 5.972112 6.547329 32 H 4.897891 6.013362 4.925208 5.205890 5.327541 33 H 3.760325 4.635871 4.534750 4.112810 5.315966 34 H 3.165903 3.849496 2.664175 3.148957 3.190397 11 12 13 14 15 11 H 0.000000 12 H 1.767250 0.000000 13 H 1.769685 1.767000 0.000000 14 C 3.324600 3.274843 4.063237 0.000000 15 H 3.134695 3.526071 4.307527 1.096262 0.000000 16 H 4.318696 4.302570 4.941339 1.096567 1.768312 17 H 3.677953 3.143687 4.332002 1.095772 1.775059 18 C 3.298806 4.053371 3.364388 3.087482 3.330031 19 C 4.587837 5.277377 4.746318 3.492522 3.757025 20 C 5.587373 6.487745 5.737482 4.816744 4.932264 21 C 5.600102 6.721457 5.678239 5.636499 5.631297 22 C 4.612447 5.825210 4.595286 5.406264 5.365369 23 C 3.337562 4.440087 3.280854 4.265533 4.307544 24 H 2.757501 3.918462 2.533327 4.542975 4.547154 25 H 5.050207 6.359223 4.970984 6.328029 6.219228 26 H 6.593851 7.776476 6.673550 6.675594 6.624312 27 H 6.575417 7.415423 6.764198 5.413416 5.543698 28 H 5.037438 5.472782 5.246349 3.143554 3.564897 29 C 6.513354 4.967574 6.026994 5.016287 5.957606 30 H 6.797736 5.319254 6.582321 4.978281 5.839409 31 H 7.500855 5.950623 6.872065 5.974782 6.957767 32 H 6.231473 4.552371 5.668992 5.289951 6.144639 33 H 6.207192 5.086537 5.774834 4.037438 5.115303 34 H 4.228893 2.695869 3.374980 3.947637 4.797033 16 17 18 19 20 16 H 0.000000 17 H 1.766881 0.000000 18 C 3.279810 4.043883 0.000000 19 C 3.224945 4.517295 1.408561 0.000000 20 C 4.498015 5.869772 2.447729 1.395166 0.000000 21 C 5.535194 6.691197 2.831422 2.417303 1.396473 22 C 5.576601 6.396272 2.446810 2.782601 2.412747 23 C 4.606376 5.179693 1.406779 2.403132 2.784021 24 H 5.100034 5.319578 2.163572 3.396720 3.871362 25 H 6.584928 7.285196 3.426497 3.869910 3.400113 26 H 6.521330 7.742027 3.918502 3.403666 2.158340 27 H 4.898394 6.447281 3.427910 2.154964 1.087316 28 H 2.570370 4.095968 2.166943 1.088671 2.140674 29 C 5.233800 4.228324 6.805785 7.293218 8.638539 30 H 5.138698 4.065129 7.188164 7.596891 8.962006 31 H 6.085415 5.243200 7.573605 7.979433 9.278712 32 H 5.710438 4.467448 6.995443 7.671616 9.026688 33 H 3.869410 3.635681 5.445711 5.597584 6.867981 34 H 4.544137 3.533584 4.846199 5.730426 7.031628 21 22 23 24 25 21 C 0.000000 22 C 1.395197 0.000000 23 C 2.418293 1.396729 0.000000 24 H 3.394404 2.142642 1.087533 0.000000 25 H 2.156213 1.087328 2.155668 2.460350 0.000000 26 H 1.087081 2.157534 3.404882 4.290446 2.487169 27 H 2.157286 3.399857 3.871320 4.958676 4.301167 28 H 3.393958 3.871048 3.398001 4.310247 4.958371 29 C 9.473276 9.123468 7.857831 7.829043 9.955495 30 H 9.873288 9.583142 8.316361 8.331416 10.454639 31 H 10.139243 9.843057 8.625076 8.627195 10.677113 32 H 9.734623 9.232142 7.909767 7.729678 9.983010 33 H 7.857499 7.765868 6.663469 6.916557 8.706118 34 H 7.554416 6.925186 5.598183 5.359478 7.616125 26 27 28 29 30 26 H 0.000000 27 H 2.487808 0.000000 28 H 4.289360 2.458136 0.000000 29 C 10.520527 9.152379 6.779803 0.000000 30 H 10.924034 9.422004 6.992045 1.099021 0.000000 31 H 11.158925 9.735126 7.430987 1.098662 1.760580 32 H 10.799232 9.642744 7.287465 1.095560 1.773829 33 H 8.850160 7.237363 4.941024 2.211480 2.591043 34 H 8.615592 7.788493 5.605784 2.734087 3.495977 31 32 33 34 31 H 0.000000 32 H 1.774401 0.000000 33 H 2.572187 3.112021 0.000000 34 H 3.510608 2.427594 3.057875 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2138876 0.2952503 0.2923709 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7158751567 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001347 -0.000370 -0.000611 Rot= 1.000000 0.000058 0.000060 0.000050 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943742176 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124435 0.001131620 0.000055195 2 6 -0.000097401 -0.002023094 -0.000016997 3 6 -0.000016131 0.001887826 -0.000026956 4 1 0.000009816 -0.001129123 -0.000005590 5 6 0.000014224 0.000013425 -0.000020559 6 1 -0.000000796 0.000000642 -0.000008941 7 1 -0.000000213 -0.000003803 -0.000006872 8 1 -0.000001327 -0.000000501 -0.000005450 9 14 -0.000000409 0.000061341 0.000037135 10 6 -0.000021636 0.000032360 -0.000018787 11 1 0.000018913 -0.000009890 0.000012573 12 1 -0.000004697 0.000003673 0.000018883 13 1 0.000004536 -0.000010988 -0.000006393 14 6 0.000037366 -0.000022678 -0.000000082 15 1 -0.000007395 0.000004881 -0.000007945 16 1 -0.000016280 0.000007834 -0.000012185 17 1 -0.000013411 -0.000020596 0.000012570 18 6 0.000039108 0.000016029 -0.000072447 19 6 -0.000011651 0.000023412 0.000034796 20 6 0.000004955 -0.000011474 0.000022846 21 6 0.000015749 -0.000003817 -0.000015894 22 6 -0.000017377 -0.000007681 -0.000001738 23 6 -0.000020513 -0.000062618 0.000020319 24 1 0.000005807 0.000009909 0.000014374 25 1 0.000002263 -0.000008946 0.000000869 26 1 0.000000834 -0.000008809 -0.000000029 27 1 -0.000000572 -0.000000797 -0.000002023 28 1 -0.000003073 0.000007115 0.000002048 29 6 -0.000012235 0.000067953 0.000007920 30 1 0.000018339 -0.000040470 -0.000035313 31 1 -0.000034540 -0.000042276 0.000014040 32 1 -0.000002693 0.000031459 0.000021643 33 1 0.000016373 0.000087832 -0.000034789 34 1 -0.000030370 0.000020249 0.000023776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023094 RMS 0.000317678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886124 RMS 0.000108981 Search for a local minimum. Step number 7 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.49D-06 DEPred=-1.75D-06 R= 3.14D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 5.4840D-01 2.3354D-01 Trust test= 3.14D+00 RLast= 7.78D-02 DXMaxT set to 3.26D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00231 0.00447 0.00765 0.00833 Eigenvalues --- 0.00863 0.01236 0.01502 0.01610 0.02001 Eigenvalues --- 0.02060 0.02073 0.02111 0.02139 0.02143 Eigenvalues --- 0.02144 0.02147 0.02940 0.03735 0.04229 Eigenvalues --- 0.04921 0.05049 0.05347 0.05446 0.05509 Eigenvalues --- 0.05656 0.05749 0.05793 0.05846 0.05876 Eigenvalues --- 0.07093 0.07218 0.14308 0.15237 0.15688 Eigenvalues --- 0.15914 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16027 Eigenvalues --- 0.16109 0.16348 0.16745 0.17179 0.17910 Eigenvalues --- 0.18447 0.19805 0.19871 0.19965 0.21740 Eigenvalues --- 0.22000 0.22001 0.22269 0.23485 0.25152 Eigenvalues --- 0.28180 0.31906 0.33489 0.33824 0.33870 Eigenvalues --- 0.33922 0.34003 0.34031 0.34072 0.34079 Eigenvalues --- 0.34093 0.34096 0.34111 0.34150 0.34193 Eigenvalues --- 0.34411 0.34628 0.34938 0.35106 0.35124 Eigenvalues --- 0.35125 0.35152 0.36748 0.41334 0.41522 Eigenvalues --- 0.44872 0.45525 0.46256 0.46377 0.58967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.29516877D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.76644 -3.49680 1.11962 0.97555 -0.36480 Iteration 1 RMS(Cart)= 0.01250600 RMS(Int)= 0.00005410 Iteration 2 RMS(Cart)= 0.00008095 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52903 -0.00004 -0.00023 0.00015 -0.00008 2.52896 R2 2.83963 0.00001 0.00012 0.00003 0.00014 2.83977 R3 2.06380 0.00003 -0.00003 0.00010 0.00007 2.06387 R4 2.84480 -0.00002 -0.00031 0.00018 -0.00013 2.84467 R5 2.06680 0.00004 0.00003 0.00009 0.00012 2.06692 R6 2.08075 0.00002 0.00009 -0.00001 0.00008 2.08083 R7 2.91889 -0.00002 -0.00025 0.00002 -0.00023 2.91866 R8 3.63756 0.00005 0.00119 -0.00042 0.00077 3.63833 R9 2.07292 0.00000 0.00004 -0.00002 0.00002 2.07294 R10 2.07032 0.00000 -0.00010 0.00005 -0.00005 2.07027 R11 2.07372 0.00000 -0.00004 0.00006 0.00002 2.07375 R12 3.58161 0.00001 0.00015 -0.00004 0.00011 3.58172 R13 3.57707 -0.00001 -0.00022 0.00003 -0.00019 3.57688 R14 3.58391 0.00001 -0.00004 0.00008 0.00004 3.58395 R15 2.07190 0.00000 0.00004 -0.00004 0.00000 2.07190 R16 2.07195 -0.00001 -0.00008 0.00002 -0.00006 2.07189 R17 2.07156 0.00000 0.00001 0.00001 0.00002 2.07158 R18 2.07163 0.00000 -0.00001 -0.00001 -0.00002 2.07162 R19 2.07221 -0.00001 -0.00005 0.00000 -0.00005 2.07216 R20 2.07071 0.00000 0.00001 0.00002 0.00003 2.07074 R21 2.66179 -0.00002 -0.00020 0.00002 -0.00018 2.66161 R22 2.65843 0.00004 0.00026 0.00004 0.00030 2.65872 R23 2.63648 0.00001 0.00007 0.00002 0.00009 2.63657 R24 2.05729 0.00000 -0.00005 -0.00001 -0.00005 2.05724 R25 2.63895 -0.00001 -0.00008 -0.00003 -0.00011 2.63884 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63654 0.00001 0.00007 0.00001 0.00008 2.63662 R28 2.05429 0.00000 -0.00001 0.00000 0.00000 2.05428 R29 2.63944 -0.00001 -0.00007 -0.00002 -0.00008 2.63935 R30 2.05475 0.00000 0.00000 0.00000 0.00001 2.05476 R31 2.05514 0.00000 -0.00001 0.00004 0.00002 2.05516 R32 2.07685 -0.00002 -0.00022 0.00005 -0.00017 2.07668 R33 2.07617 0.00003 0.00024 -0.00002 0.00022 2.07639 R34 2.07031 0.00001 0.00016 -0.00012 0.00004 2.07035 A1 2.18660 -0.00010 -0.00104 0.00048 -0.00056 2.18604 A2 2.07162 0.00007 0.00111 -0.00053 0.00058 2.07220 A3 2.02496 0.00003 -0.00007 0.00005 -0.00001 2.02495 A4 2.20260 -0.00007 -0.00018 0.00007 -0.00011 2.20249 A5 2.06120 0.00006 0.00039 -0.00020 0.00020 2.06140 A6 2.01898 0.00002 -0.00021 0.00013 -0.00008 2.01891 A7 1.88876 0.00001 0.00024 -0.00006 0.00018 1.88894 A8 1.94448 -0.00009 0.00047 -0.00013 0.00034 1.94482 A9 1.93278 0.00007 -0.00082 -0.00001 -0.00083 1.93195 A10 1.89561 -0.00032 0.00022 0.00000 0.00022 1.89583 A11 1.83313 0.00030 -0.00072 -0.00001 -0.00074 1.83239 A12 1.96389 0.00003 0.00055 0.00022 0.00077 1.96466 A13 1.93505 0.00000 -0.00003 -0.00003 -0.00006 1.93499 A14 1.94650 0.00000 -0.00003 0.00002 0.00000 1.94649 A15 1.94263 0.00000 -0.00025 0.00028 0.00003 1.94266 A16 1.88728 0.00000 0.00012 -0.00010 0.00002 1.88730 A17 1.87117 0.00000 0.00005 -0.00009 -0.00004 1.87113 A18 1.87818 0.00000 0.00017 -0.00010 0.00006 1.87825 A19 1.92555 0.00003 0.00009 0.00008 0.00016 1.92572 A20 1.90320 -0.00005 -0.00081 -0.00024 -0.00105 1.90215 A21 1.90322 0.00000 0.00011 0.00024 0.00035 1.90357 A22 1.91125 0.00000 -0.00018 -0.00004 -0.00022 1.91103 A23 1.91578 -0.00004 -0.00081 0.00007 -0.00074 1.91504 A24 1.90464 0.00005 0.00162 -0.00011 0.00151 1.90615 A25 1.93927 -0.00002 -0.00057 0.00007 -0.00050 1.93877 A26 1.92826 0.00003 0.00075 -0.00009 0.00066 1.92892 A27 1.96533 -0.00002 -0.00020 -0.00002 -0.00022 1.96511 A28 1.87446 0.00000 0.00023 0.00010 0.00032 1.87479 A29 1.87847 0.00001 -0.00012 -0.00003 -0.00014 1.87833 A30 1.87430 -0.00001 -0.00007 -0.00003 -0.00010 1.87420 A31 1.93784 0.00002 0.00039 0.00018 0.00056 1.93840 A32 1.95099 0.00003 0.00105 -0.00001 0.00103 1.95203 A33 1.93401 -0.00005 -0.00139 -0.00008 -0.00147 1.93253 A34 1.87610 -0.00001 0.00028 0.00001 0.00029 1.87640 A35 1.88755 0.00001 -0.00011 -0.00003 -0.00014 1.88741 A36 1.87450 0.00000 -0.00023 -0.00007 -0.00029 1.87421 A37 2.10481 0.00007 0.00128 -0.00006 0.00122 2.10603 A38 2.13266 -0.00006 -0.00122 0.00010 -0.00112 2.13154 A39 2.04566 -0.00001 -0.00008 -0.00004 -0.00011 2.04554 A40 2.12274 0.00001 0.00006 0.00001 0.00007 2.12281 A41 2.09174 -0.00001 -0.00011 0.00001 -0.00010 2.09163 A42 2.06870 0.00000 0.00005 -0.00001 0.00003 2.06874 A43 2.09393 0.00000 0.00005 0.00001 0.00006 2.09398 A44 2.09369 0.00000 -0.00007 -0.00002 -0.00009 2.09360 A45 2.09557 0.00000 0.00002 0.00001 0.00004 2.09560 A46 2.08738 0.00000 -0.00006 0.00000 -0.00006 2.08732 A47 2.09762 0.00000 0.00003 0.00002 0.00004 2.09766 A48 2.09818 0.00000 0.00004 -0.00002 0.00002 2.09820 A49 2.09499 0.00000 0.00003 0.00000 0.00003 2.09501 A50 2.09567 0.00000 -0.00001 -0.00001 -0.00002 2.09566 A51 2.09252 0.00000 -0.00002 0.00001 -0.00001 2.09251 A52 2.12168 0.00000 0.00000 0.00002 0.00003 2.12170 A53 2.09039 0.00001 0.00018 0.00005 0.00024 2.09063 A54 2.07112 -0.00001 -0.00019 -0.00008 -0.00027 2.07085 A55 1.94577 0.00003 0.00057 -0.00018 0.00039 1.94616 A56 1.94302 0.00000 -0.00019 0.00010 -0.00009 1.94293 A57 1.94671 -0.00003 -0.00016 -0.00004 -0.00021 1.94650 A58 1.85829 -0.00001 -0.00002 -0.00003 -0.00005 1.85823 A59 1.88244 0.00001 0.00024 0.00010 0.00034 1.88278 A60 1.88377 0.00000 -0.00045 0.00006 -0.00039 1.88339 D1 3.13498 0.00021 -0.00154 0.00016 -0.00138 3.13360 D2 0.02518 -0.00025 -0.00189 0.00012 -0.00177 0.02341 D3 -0.00945 0.00022 -0.00029 -0.00019 -0.00048 -0.00994 D4 -3.11926 -0.00024 -0.00064 -0.00023 -0.00087 -3.12012 D5 2.07829 0.00005 0.01519 0.00085 0.01604 2.09433 D6 -2.13254 0.00006 0.01542 0.00075 0.01617 -2.11637 D7 -0.02722 0.00003 0.01460 0.00088 0.01548 -0.01175 D8 -1.06052 0.00004 0.01396 0.00119 0.01516 -1.04537 D9 1.01183 0.00005 0.01419 0.00110 0.01529 1.02712 D10 3.11715 0.00003 0.01338 0.00122 0.01459 3.13174 D11 0.00000 -0.00089 0.00000 0.00000 0.00000 0.00000 D12 -2.08281 -0.00045 -0.00070 0.00011 -0.00059 -2.08339 D13 2.00046 -0.00048 -0.00116 -0.00006 -0.00122 1.99924 D14 3.11048 -0.00044 0.00036 0.00003 0.00038 3.11086 D15 1.02767 0.00000 -0.00035 0.00014 -0.00021 1.02746 D16 -1.17225 -0.00003 -0.00081 -0.00003 -0.00084 -1.17309 D17 1.03766 -0.00010 -0.00048 0.00022 -0.00026 1.03740 D18 -3.14135 -0.00010 -0.00037 0.00008 -0.00029 3.14155 D19 -1.04357 -0.00010 -0.00035 0.00016 -0.00019 -1.04376 D20 -1.04107 0.00014 -0.00120 0.00037 -0.00083 -1.04189 D21 1.06310 0.00014 -0.00109 0.00024 -0.00085 1.06225 D22 -3.12230 0.00015 -0.00107 0.00032 -0.00075 -3.12306 D23 -3.06287 -0.00005 -0.00077 0.00027 -0.00051 -3.06338 D24 -0.95870 -0.00005 -0.00066 0.00013 -0.00053 -0.95923 D25 1.13908 -0.00005 -0.00064 0.00021 -0.00043 1.13865 D26 1.04968 -0.00008 -0.00300 -0.00048 -0.00348 1.04619 D27 -1.05002 -0.00007 -0.00232 -0.00033 -0.00265 -1.05267 D28 -3.12821 -0.00010 -0.00388 -0.00019 -0.00407 -3.13228 D29 3.08480 0.00013 -0.00352 -0.00057 -0.00409 3.08071 D30 0.98510 0.00014 -0.00285 -0.00041 -0.00326 0.98184 D31 -1.09309 0.00011 -0.00440 -0.00028 -0.00468 -1.09777 D32 -1.13936 -0.00004 -0.00340 -0.00047 -0.00387 -1.14323 D33 3.04413 -0.00004 -0.00273 -0.00031 -0.00304 3.04109 D34 0.96594 -0.00007 -0.00428 -0.00017 -0.00446 0.96148 D35 3.10714 0.00000 -0.00392 -0.00066 -0.00458 3.10256 D36 -1.09731 0.00001 -0.00352 -0.00055 -0.00407 -1.10138 D37 0.99835 0.00001 -0.00322 -0.00066 -0.00388 0.99447 D38 -1.08119 -0.00004 -0.00497 -0.00094 -0.00591 -1.08710 D39 0.99755 -0.00003 -0.00457 -0.00083 -0.00540 0.99215 D40 3.09321 -0.00003 -0.00427 -0.00094 -0.00521 3.08800 D41 1.00939 0.00000 -0.00359 -0.00106 -0.00465 1.00474 D42 3.08812 0.00001 -0.00319 -0.00095 -0.00414 3.08399 D43 -1.09940 0.00001 -0.00289 -0.00106 -0.00395 -1.10335 D44 3.09373 -0.00001 -0.00145 0.00011 -0.00134 3.09240 D45 -1.09454 0.00002 -0.00012 0.00024 0.00012 -1.09442 D46 0.99573 0.00000 -0.00065 0.00009 -0.00056 0.99517 D47 0.98526 -0.00002 -0.00095 0.00019 -0.00076 0.98450 D48 3.08017 0.00000 0.00038 0.00032 0.00070 3.08087 D49 -1.11274 -0.00001 -0.00015 0.00017 0.00002 -1.11272 D50 -1.11214 -0.00001 -0.00084 0.00020 -0.00064 -1.11279 D51 0.98277 0.00002 0.00049 0.00032 0.00082 0.98358 D52 3.07304 0.00000 -0.00004 0.00017 0.00014 3.07318 D53 1.24760 0.00000 0.01492 0.00137 0.01629 1.26388 D54 -1.88249 0.00001 0.01675 0.00131 0.01805 -1.86444 D55 -2.92431 0.00003 0.01459 0.00166 0.01625 -2.90806 D56 0.22878 0.00003 0.01642 0.00160 0.01802 0.24680 D57 -0.82970 0.00003 0.01488 0.00158 0.01646 -0.81324 D58 2.32339 0.00004 0.01671 0.00152 0.01823 2.34162 D59 -3.13034 0.00001 0.00209 -0.00002 0.00207 -3.12827 D60 0.01534 0.00001 0.00219 -0.00002 0.00217 0.01751 D61 0.00031 0.00000 0.00034 0.00004 0.00038 0.00069 D62 -3.13720 0.00000 0.00044 0.00004 0.00048 -3.13672 D63 3.13108 -0.00001 -0.00211 0.00014 -0.00197 3.12910 D64 -0.01305 -0.00001 -0.00226 -0.00043 -0.00269 -0.01575 D65 0.00061 0.00000 -0.00036 0.00008 -0.00027 0.00034 D66 3.13967 -0.00001 -0.00051 -0.00049 -0.00100 3.13867 D67 -0.00104 0.00000 -0.00015 -0.00001 -0.00016 -0.00121 D68 -3.13989 0.00000 -0.00002 0.00007 0.00005 -3.13985 D69 3.13651 0.00000 -0.00025 -0.00001 -0.00026 3.13625 D70 -0.00234 0.00000 -0.00013 0.00008 -0.00005 -0.00239 D71 0.00085 0.00000 -0.00004 -0.00014 -0.00018 0.00067 D72 -3.13935 0.00000 -0.00007 0.00011 0.00005 -3.13930 D73 3.13970 0.00000 -0.00017 -0.00022 -0.00039 3.13931 D74 -0.00050 0.00000 -0.00019 0.00003 -0.00016 -0.00067 D75 0.00005 0.00000 0.00002 0.00026 0.00028 0.00033 D76 -3.13966 0.00000 0.00009 0.00025 0.00034 -3.13932 D77 3.14025 0.00000 0.00005 0.00001 0.00006 3.14031 D78 0.00054 0.00000 0.00012 0.00000 0.00012 0.00066 D79 -0.00080 0.00000 0.00018 -0.00023 -0.00005 -0.00085 D80 -3.13988 0.00000 0.00033 0.00033 0.00066 -3.13922 D81 3.13891 0.00000 0.00011 -0.00022 -0.00011 3.13880 D82 -0.00017 0.00000 0.00026 0.00034 0.00060 0.00043 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.061689 0.001800 NO RMS Displacement 0.012504 0.001200 NO Predicted change in Energy=-5.529664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015671 -0.019088 0.020170 2 6 0 -0.035657 -0.004160 1.357368 3 6 0 1.144187 0.000122 2.292238 4 1 0 2.063659 -0.011177 1.686491 5 6 0 1.142234 -1.242830 3.209035 6 1 0 1.178146 -2.165365 2.616629 7 1 0 2.000349 -1.241325 3.890094 8 1 0 0.232463 -1.285328 3.821206 9 14 0 1.220998 1.649042 3.283207 10 6 0 -0.357282 1.875812 4.307912 11 1 0 -0.309645 2.792179 4.907997 12 1 0 -1.232474 1.957771 3.652615 13 1 0 -0.538334 1.039483 4.993113 14 6 0 1.397889 3.089826 2.068482 15 1 0 1.394878 4.051482 2.594769 16 1 0 2.331823 3.029383 1.497071 17 1 0 0.572618 3.092838 1.347598 18 6 0 2.729901 1.611996 4.431562 19 6 0 4.032575 1.734690 3.910261 20 6 0 5.157387 1.694370 4.734758 21 6 0 5.006478 1.530374 6.113275 22 6 0 3.727300 1.406930 6.656554 23 6 0 2.607047 1.447224 5.823405 24 1 0 1.620567 1.351057 6.271024 25 1 0 3.600690 1.281045 7.729126 26 1 0 5.880403 1.500618 6.759115 27 1 0 6.150547 1.793462 4.303401 28 1 0 4.177225 1.868513 2.839602 29 6 0 -1.177346 -0.032879 -0.893478 30 1 0 -1.188974 0.845167 -1.554193 31 1 0 -1.169007 -0.915277 -1.548172 32 1 0 -2.116114 -0.041228 -0.328729 33 1 0 0.992809 -0.019871 -0.467685 34 1 0 -1.019135 -0.024229 1.835589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338266 0.000000 3 C 2.536969 1.505335 0.000000 4 H 2.640254 2.124971 1.101129 0.000000 5 C 3.596603 2.520001 1.544490 2.164286 0.000000 6 H 3.563629 2.780264 2.189912 2.507951 1.096953 7 H 4.517646 3.477154 2.197122 2.524508 1.095538 8 H 4.012261 2.789943 2.195761 3.087677 1.097381 9 Si 3.857834 2.832157 1.925320 2.452735 2.893895 10 C 4.702603 3.513324 3.136171 4.036525 3.630704 11 H 5.648001 4.527864 4.092849 4.885640 4.612562 12 H 4.319780 3.248031 3.366235 4.313571 4.009968 13 H 5.114456 3.815825 3.347518 4.336820 3.349059 14 C 3.971330 3.483316 3.108168 3.194587 4.487553 15 H 5.010022 4.475023 4.070368 4.216330 5.335812 16 H 4.103532 3.850566 3.349507 3.058234 4.753709 17 H 3.428752 3.156182 3.283889 3.460196 4.752623 18 C 5.430273 4.439701 3.112770 3.257911 3.487877 19 C 5.860381 5.107972 3.737581 3.445263 4.208493 20 C 7.183350 6.423354 4.994212 4.666045 5.203501 21 C 8.027136 7.099054 5.644403 5.534707 5.572938 22 C 7.736363 6.650744 5.262968 5.429572 5.058574 23 C 6.522487 5.388496 4.086955 4.419984 4.027033 24 H 6.597436 5.359450 4.228794 4.803119 4.041389 25 H 8.600623 7.448092 6.102043 6.367554 5.731070 26 H 9.061897 8.151258 6.681035 6.525686 6.525321 27 H 7.698578 7.083762 5.685463 5.177605 5.958179 28 H 5.369429 4.842758 3.604139 3.054516 4.362122 29 C 1.502741 2.524001 3.942003 4.142562 4.865701 30 H 2.162574 3.244793 4.577420 4.670651 5.699352 31 H 2.160165 3.249119 4.575759 4.661606 5.299070 32 H 2.160261 2.678170 4.183389 4.640314 4.957465 33 H 1.092154 2.094948 2.764143 2.405674 3.877657 34 H 2.089640 1.093767 2.211128 3.086425 2.835994 6 7 8 9 10 6 H 0.000000 7 H 1.775269 0.000000 8 H 1.766293 1.769775 0.000000 9 Si 3.872449 3.054492 3.142797 0.000000 10 C 4.642100 3.930590 3.252305 1.895366 0.000000 11 H 5.660490 4.758293 4.254534 2.507902 1.096404 12 H 4.887188 4.554311 3.562604 2.500260 1.096399 13 H 4.343390 3.586593 2.715187 2.527961 1.096233 14 C 5.288269 4.737098 4.855125 1.892804 3.093461 15 H 6.220663 5.482542 5.597937 2.505175 3.276959 16 H 5.437811 4.906667 5.331571 2.515861 4.057442 17 H 5.442959 5.223760 5.040117 2.500305 3.333065 18 C 4.468824 2.994474 3.873528 1.896544 3.100901 19 C 5.003167 3.603751 4.854822 2.881926 4.410090 20 C 5.934508 4.393023 5.828212 4.195737 5.534139 21 C 6.367192 4.654208 5.997747 4.727919 5.669972 22 C 5.964936 4.201060 5.244171 4.209469 4.734953 23 C 5.037457 3.366611 4.136942 2.900770 3.356732 24 H 5.090734 3.540269 3.857326 3.029108 2.835677 25 H 6.624507 4.864320 5.762210 5.056140 5.265359 26 H 7.260224 5.550167 6.949247 5.814983 6.712517 27 H 6.575886 5.157994 6.688437 5.036081 6.508352 28 H 5.031537 3.938708 5.145038 2.997371 4.766314 29 C 4.734627 5.868615 5.077838 5.101530 5.600898 30 H 5.662360 6.645712 5.954360 5.463938 6.009843 31 H 4.941398 6.302845 5.561589 5.969094 6.537797 32 H 4.902983 6.015311 4.928038 5.199944 5.316669 33 H 3.761713 4.636521 4.535868 4.111755 5.312502 34 H 3.165838 3.849623 2.664497 3.148592 3.187568 11 12 13 14 15 11 H 0.000000 12 H 1.767437 0.000000 13 H 1.769601 1.766922 0.000000 14 C 3.326727 3.272589 4.062798 0.000000 15 H 3.137239 3.522165 4.308306 1.096252 0.000000 16 H 4.320653 4.301039 4.941641 1.096539 1.768472 17 H 3.680384 3.140038 4.329002 1.095790 1.774978 18 C 3.295248 4.052990 3.365185 3.089075 3.332744 19 C 4.579153 5.276068 4.748589 3.488569 3.749065 20 C 5.578856 6.486195 5.739065 4.815615 4.928691 21 C 5.595177 6.720270 5.678087 5.640403 5.637333 22 C 4.612298 5.824639 4.593222 5.413750 5.378842 23 C 3.339755 4.440147 3.278576 4.273131 4.321527 24 H 2.767741 3.919694 2.528040 4.553488 4.567064 25 H 5.053021 6.358881 4.967459 6.337737 6.237191 26 H 6.588738 7.775111 6.673200 6.679861 6.630883 27 H 6.564835 7.413469 6.766485 5.409545 5.534841 28 H 5.026273 5.471179 5.249896 3.132242 3.544961 29 C 6.510836 4.963133 6.017495 5.015609 5.955352 30 H 6.806172 5.324531 6.582424 4.985392 5.845566 31 H 7.494388 5.941937 6.856183 5.975784 6.957454 32 H 6.222124 4.541797 5.655027 5.281888 6.133856 33 H 6.204996 5.083289 5.769484 4.033169 5.110402 34 H 4.227911 2.697299 3.366394 3.948872 4.797420 16 17 18 19 20 16 H 0.000000 17 H 1.766683 0.000000 18 C 3.283092 4.044452 0.000000 19 C 3.223705 4.514766 1.408464 0.000000 20 C 4.499854 5.869299 2.447734 1.395214 0.000000 21 C 5.541674 6.694183 2.831541 2.417334 1.396416 22 C 5.585694 6.401509 2.446926 2.782579 2.412689 23 C 4.614774 5.184572 1.406936 2.403100 2.783966 24 H 5.110117 5.326548 2.163870 3.396787 3.871314 25 H 6.595849 7.292168 3.426621 3.869891 3.400056 26 H 6.528297 7.745467 3.918619 3.403708 2.158313 27 H 4.897514 6.445032 3.427853 2.154952 1.087316 28 H 2.560375 4.088795 2.166769 1.088642 2.140714 29 C 5.235116 4.225506 6.806485 7.303663 8.648079 30 H 5.145582 4.071317 7.195476 7.610262 8.974873 31 H 6.090127 5.242492 7.572701 7.992075 9.290249 32 H 5.704940 4.456649 6.991236 7.676542 9.030782 33 H 3.866675 3.627777 5.448220 5.611156 6.880970 34 H 4.546214 3.533825 4.844748 5.737407 7.036206 21 22 23 24 25 21 C 0.000000 22 C 1.395237 0.000000 23 C 2.418307 1.396684 0.000000 24 H 3.394324 2.142447 1.087545 0.000000 25 H 2.156242 1.087331 2.155624 2.460051 0.000000 26 H 1.087079 2.157580 3.404889 4.290316 2.487212 27 H 2.157257 3.399833 3.871265 4.958628 4.301156 28 H 3.393955 3.870996 3.397944 4.310327 4.958322 29 C 9.475126 9.117652 7.850404 7.814965 9.945116 30 H 9.881457 9.586537 8.318726 8.329674 10.455185 31 H 10.139802 9.832801 8.612789 8.605685 10.660305 32 H 9.731426 9.221541 7.897626 7.710900 9.967913 33 H 7.862686 7.763245 6.658524 6.905340 8.699490 34 H 7.551384 6.915097 5.587222 5.341584 7.601336 26 27 28 29 30 26 H 0.000000 27 H 2.487824 0.000000 28 H 4.289376 2.458117 0.000000 29 C 10.522624 9.167393 6.798722 0.000000 30 H 10.932374 9.438180 7.010618 1.098929 0.000000 31 H 11.159827 9.754693 7.455484 1.098781 1.760568 32 H 10.796255 9.651964 7.300107 1.095581 1.773992 33 H 8.855908 7.256287 4.964338 2.211570 2.586304 34 H 8.612195 7.797336 5.620737 2.733663 3.503615 31 32 33 34 31 H 0.000000 32 H 1.774265 0.000000 33 H 2.577334 3.112100 0.000000 34 H 3.502323 2.426504 3.058269 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2147819 0.2949703 0.2925784 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7234360210 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000986 0.000961 -0.000661 Rot= 1.000000 -0.000072 0.000038 -0.000025 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943747336 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006402 0.001143062 -0.000054242 2 6 -0.000058114 -0.002006680 0.000039102 3 6 0.000043557 0.002060264 0.000019287 4 1 -0.000014255 -0.001164842 0.000005230 5 6 -0.000004820 0.000002057 -0.000033515 6 1 -0.000001651 -0.000001767 -0.000002716 7 1 0.000000784 -0.000001381 0.000003605 8 1 0.000001258 -0.000001801 0.000000054 9 14 0.000000830 -0.000045920 -0.000007967 10 6 0.000005417 0.000015106 0.000004269 11 1 0.000003234 -0.000008057 0.000007752 12 1 0.000004099 0.000001279 -0.000001893 13 1 -0.000006564 -0.000006962 -0.000002430 14 6 0.000006067 0.000004458 0.000010299 15 1 0.000006256 0.000002856 -0.000004304 16 1 0.000000897 -0.000001220 -0.000002697 17 1 -0.000000450 0.000002351 0.000003786 18 6 -0.000014476 0.000015621 0.000019319 19 6 -0.000004779 0.000002768 -0.000009277 20 6 0.000003453 -0.000003694 0.000004611 21 6 0.000004286 -0.000000784 -0.000003848 22 6 -0.000003725 -0.000011798 -0.000000732 23 6 0.000011699 -0.000003778 -0.000002870 24 1 0.000000414 -0.000012332 -0.000002540 25 1 0.000001437 -0.000009077 -0.000000472 26 1 0.000000860 -0.000008423 0.000000575 27 1 0.000000244 -0.000003231 -0.000001376 28 1 0.000001069 -0.000001280 0.000004249 29 6 -0.000012448 0.000009476 0.000006824 30 1 0.000011817 -0.000001764 -0.000003724 31 1 -0.000006973 0.000000519 0.000000218 32 1 0.000006953 0.000011429 0.000003574 33 1 -0.000000573 0.000016985 0.000014893 34 1 0.000007797 0.000006559 -0.000013044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060264 RMS 0.000327686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903840 RMS 0.000108932 Search for a local minimum. Step number 8 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.16D-06 DEPred=-5.53D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 5.4840D-01 1.8000D-01 Trust test= 9.33D-01 RLast= 6.00D-02 DXMaxT set to 3.26D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00231 0.00259 0.00450 0.00833 Eigenvalues --- 0.00862 0.01236 0.01504 0.01605 0.02004 Eigenvalues --- 0.02060 0.02074 0.02112 0.02139 0.02143 Eigenvalues --- 0.02144 0.02147 0.02925 0.03706 0.04250 Eigenvalues --- 0.04904 0.05042 0.05348 0.05449 0.05552 Eigenvalues --- 0.05653 0.05744 0.05755 0.05858 0.05870 Eigenvalues --- 0.07078 0.07176 0.14801 0.15232 0.15669 Eigenvalues --- 0.15882 0.15938 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16045 0.16311 0.16577 0.17274 0.18087 Eigenvalues --- 0.18524 0.19585 0.19820 0.19874 0.19989 Eigenvalues --- 0.22000 0.22001 0.22017 0.23473 0.24757 Eigenvalues --- 0.28117 0.31965 0.33532 0.33779 0.33820 Eigenvalues --- 0.33944 0.34025 0.34036 0.34071 0.34079 Eigenvalues --- 0.34093 0.34097 0.34113 0.34149 0.34216 Eigenvalues --- 0.34417 0.34630 0.34938 0.35106 0.35124 Eigenvalues --- 0.35125 0.35152 0.37149 0.41336 0.41513 Eigenvalues --- 0.44845 0.45527 0.46252 0.46365 0.59237 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.16299328D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52290 -0.42151 -0.21029 0.41056 -0.30167 Iteration 1 RMS(Cart)= 0.01032636 RMS(Int)= 0.00003239 Iteration 2 RMS(Cart)= 0.00005384 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52896 0.00001 0.00007 -0.00003 0.00004 2.52900 R2 2.83977 -0.00001 0.00009 -0.00009 0.00000 2.83977 R3 2.06387 -0.00001 -0.00005 0.00003 -0.00003 2.06384 R4 2.84467 0.00003 0.00007 0.00004 0.00011 2.84478 R5 2.06692 -0.00001 -0.00005 0.00000 -0.00005 2.06688 R6 2.08083 0.00000 -0.00002 0.00001 -0.00001 2.08082 R7 2.91866 -0.00001 -0.00013 0.00002 -0.00011 2.91855 R8 3.63833 -0.00003 0.00022 -0.00019 0.00003 3.63836 R9 2.07294 0.00000 0.00001 0.00000 0.00001 2.07295 R10 2.07027 0.00001 -0.00001 0.00001 0.00000 2.07027 R11 2.07375 0.00000 0.00001 0.00001 0.00002 2.07377 R12 3.58172 0.00000 0.00008 -0.00003 0.00005 3.58177 R13 3.57688 0.00001 -0.00005 0.00004 0.00000 3.57688 R14 3.58395 0.00000 0.00002 -0.00003 -0.00001 3.58394 R15 2.07190 0.00000 -0.00001 -0.00001 -0.00002 2.07188 R16 2.07189 0.00000 -0.00002 0.00000 -0.00002 2.07188 R17 2.07158 0.00000 0.00001 0.00001 0.00002 2.07161 R18 2.07162 0.00000 0.00000 -0.00001 -0.00001 2.07160 R19 2.07216 0.00000 -0.00002 0.00002 -0.00001 2.07215 R20 2.07074 0.00000 0.00002 0.00000 0.00001 2.07076 R21 2.66161 0.00000 -0.00010 0.00001 -0.00009 2.66152 R22 2.65872 -0.00001 0.00016 -0.00005 0.00011 2.65883 R23 2.63657 0.00000 0.00007 -0.00001 0.00006 2.63663 R24 2.05724 0.00000 -0.00006 -0.00001 -0.00007 2.05716 R25 2.63884 0.00000 -0.00006 0.00001 -0.00006 2.63879 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63662 0.00000 0.00004 0.00001 0.00005 2.63667 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63935 0.00000 -0.00005 -0.00001 -0.00006 2.63929 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05516 0.00000 0.00003 0.00000 0.00002 2.05519 R32 2.07668 -0.00001 -0.00002 -0.00002 -0.00004 2.07664 R33 2.07639 0.00000 0.00003 0.00001 0.00004 2.07644 R34 2.07035 0.00000 -0.00003 0.00001 -0.00002 2.07033 A1 2.18604 0.00000 -0.00026 0.00014 -0.00012 2.18592 A2 2.07220 -0.00001 0.00012 -0.00014 -0.00002 2.07218 A3 2.02495 0.00002 0.00014 0.00000 0.00014 2.02509 A4 2.20249 -0.00002 -0.00005 -0.00002 -0.00007 2.20242 A5 2.06140 0.00002 0.00000 0.00000 0.00001 2.06141 A6 2.01891 0.00002 0.00005 0.00001 0.00006 2.01897 A7 1.88894 0.00000 0.00005 -0.00002 0.00003 1.88897 A8 1.94482 -0.00011 0.00011 -0.00016 -0.00005 1.94477 A9 1.93195 0.00012 -0.00042 0.00009 -0.00033 1.93162 A10 1.89583 -0.00031 0.00006 -0.00005 0.00001 1.89584 A11 1.83239 0.00032 -0.00019 0.00012 -0.00007 1.83232 A12 1.96466 0.00000 0.00038 0.00003 0.00040 1.96506 A13 1.93499 0.00000 0.00002 0.00001 0.00003 1.93502 A14 1.94649 0.00000 0.00003 -0.00002 0.00000 1.94650 A15 1.94266 0.00000 0.00000 0.00006 0.00005 1.94271 A16 1.88730 0.00000 0.00003 0.00001 0.00003 1.88733 A17 1.87113 0.00000 -0.00005 0.00001 -0.00004 1.87108 A18 1.87825 0.00000 -0.00001 -0.00007 -0.00008 1.87817 A19 1.92572 0.00000 -0.00006 -0.00001 -0.00006 1.92565 A20 1.90215 -0.00001 -0.00039 -0.00001 -0.00040 1.90175 A21 1.90357 0.00001 0.00048 0.00009 0.00057 1.90414 A22 1.91103 0.00001 -0.00027 0.00006 -0.00021 1.91082 A23 1.91504 0.00000 -0.00038 0.00005 -0.00032 1.91472 A24 1.90615 -0.00001 0.00063 -0.00019 0.00044 1.90658 A25 1.93877 0.00000 -0.00025 0.00006 -0.00019 1.93857 A26 1.92892 -0.00001 0.00014 -0.00013 0.00001 1.92893 A27 1.96511 0.00000 0.00010 0.00006 0.00016 1.96527 A28 1.87479 0.00000 0.00023 0.00002 0.00025 1.87503 A29 1.87833 0.00000 -0.00010 0.00002 -0.00008 1.87825 A30 1.87420 0.00000 -0.00011 -0.00003 -0.00014 1.87406 A31 1.93840 0.00002 0.00020 0.00010 0.00030 1.93870 A32 1.95203 0.00000 0.00067 -0.00010 0.00057 1.95260 A33 1.93253 0.00000 -0.00069 0.00005 -0.00064 1.93189 A34 1.87640 0.00000 0.00011 -0.00003 0.00008 1.87648 A35 1.88741 0.00000 -0.00011 0.00001 -0.00010 1.88731 A36 1.87421 0.00000 -0.00020 -0.00003 -0.00023 1.87399 A37 2.10603 -0.00002 0.00069 -0.00015 0.00054 2.10657 A38 2.13154 0.00002 -0.00063 0.00013 -0.00050 2.13105 A39 2.04554 0.00000 -0.00008 0.00002 -0.00006 2.04548 A40 2.12281 0.00000 0.00004 0.00000 0.00003 2.12284 A41 2.09163 0.00000 -0.00005 0.00002 -0.00003 2.09160 A42 2.06874 0.00000 0.00001 -0.00001 0.00000 2.06874 A43 2.09398 0.00000 0.00004 -0.00001 0.00003 2.09401 A44 2.09360 0.00000 -0.00006 0.00000 -0.00006 2.09353 A45 2.09560 0.00000 0.00002 0.00002 0.00004 2.09564 A46 2.08732 0.00000 -0.00004 0.00001 -0.00004 2.08728 A47 2.09766 0.00000 0.00003 0.00000 0.00003 2.09770 A48 2.09820 0.00000 0.00001 -0.00001 0.00000 2.09821 A49 2.09501 0.00000 0.00001 0.00000 0.00001 2.09502 A50 2.09566 0.00000 -0.00001 0.00001 0.00000 2.09566 A51 2.09251 0.00000 0.00000 0.00000 -0.00001 2.09251 A52 2.12170 0.00000 0.00004 0.00000 0.00004 2.12174 A53 2.09063 0.00000 0.00010 -0.00004 0.00006 2.09068 A54 2.07085 0.00000 -0.00014 0.00004 -0.00009 2.07076 A55 1.94616 -0.00001 0.00011 -0.00012 -0.00001 1.94615 A56 1.94293 0.00000 0.00000 0.00002 0.00002 1.94295 A57 1.94650 -0.00001 -0.00013 0.00003 -0.00010 1.94640 A58 1.85823 0.00000 -0.00001 -0.00001 -0.00002 1.85822 A59 1.88278 0.00001 0.00008 0.00005 0.00013 1.88291 A60 1.88339 0.00000 -0.00005 0.00003 -0.00002 1.88337 D1 3.13360 0.00023 -0.00011 -0.00024 -0.00034 3.13326 D2 0.02341 -0.00023 -0.00017 -0.00027 -0.00044 0.02298 D3 -0.00994 0.00023 0.00006 -0.00001 0.00006 -0.00988 D4 -3.12012 -0.00023 0.00000 -0.00003 -0.00004 -3.12016 D5 2.09433 0.00001 0.00273 0.00063 0.00336 2.09769 D6 -2.11637 0.00001 0.00279 0.00055 0.00335 -2.11302 D7 -0.01175 0.00001 0.00264 0.00063 0.00326 -0.00848 D8 -1.04537 0.00001 0.00256 0.00041 0.00297 -1.04240 D9 1.02712 0.00001 0.00263 0.00033 0.00296 1.03008 D10 3.13174 0.00001 0.00247 0.00040 0.00287 3.13462 D11 0.00000 -0.00090 0.00000 0.00000 0.00000 0.00000 D12 -2.08339 -0.00046 -0.00017 0.00016 0.00000 -2.08340 D13 1.99924 -0.00046 -0.00043 0.00018 -0.00025 1.99900 D14 3.11086 -0.00045 0.00006 0.00003 0.00009 3.11095 D15 1.02746 -0.00001 -0.00011 0.00019 0.00008 1.02755 D16 -1.17309 -0.00001 -0.00036 0.00021 -0.00016 -1.17324 D17 1.03740 -0.00011 -0.00054 0.00050 -0.00004 1.03736 D18 3.14155 -0.00011 -0.00048 0.00050 0.00002 3.14156 D19 -1.04376 -0.00011 -0.00048 0.00044 -0.00004 -1.04380 D20 -1.04189 0.00015 -0.00070 0.00065 -0.00006 -1.04195 D21 1.06225 0.00015 -0.00064 0.00065 0.00000 1.06225 D22 -3.12306 0.00015 -0.00064 0.00059 -0.00006 -3.12311 D23 -3.06338 -0.00004 -0.00072 0.00052 -0.00021 -3.06359 D24 -0.95923 -0.00004 -0.00066 0.00052 -0.00015 -0.95938 D25 1.13865 -0.00004 -0.00066 0.00045 -0.00021 1.13844 D26 1.04619 -0.00010 -0.00340 -0.00044 -0.00385 1.04235 D27 -1.05267 -0.00010 -0.00279 -0.00051 -0.00330 -1.05597 D28 -3.13228 -0.00010 -0.00360 -0.00032 -0.00393 -3.13621 D29 3.08071 0.00014 -0.00366 -0.00035 -0.00401 3.07670 D30 0.98184 0.00013 -0.00305 -0.00041 -0.00346 0.97838 D31 -1.09777 0.00014 -0.00386 -0.00023 -0.00409 -1.10186 D32 -1.14323 -0.00004 -0.00351 -0.00032 -0.00383 -1.14706 D33 3.04109 -0.00005 -0.00290 -0.00038 -0.00328 3.03781 D34 0.96148 -0.00004 -0.00371 -0.00020 -0.00391 0.95757 D35 3.10256 0.00000 -0.00402 -0.00022 -0.00425 3.09832 D36 -1.10138 0.00000 -0.00381 -0.00025 -0.00406 -1.10543 D37 0.99447 0.00000 -0.00379 -0.00033 -0.00412 0.99035 D38 -1.08710 0.00000 -0.00471 -0.00020 -0.00491 -1.09201 D39 0.99215 0.00000 -0.00450 -0.00023 -0.00472 0.98742 D40 3.08800 -0.00001 -0.00448 -0.00031 -0.00479 3.08321 D41 1.00474 -0.00001 -0.00434 -0.00037 -0.00471 1.00004 D42 3.08399 -0.00001 -0.00412 -0.00039 -0.00451 3.07947 D43 -1.10335 -0.00001 -0.00410 -0.00048 -0.00458 -1.10793 D44 3.09240 0.00000 -0.00129 0.00041 -0.00088 3.09151 D45 -1.09442 0.00000 -0.00056 0.00037 -0.00019 -1.09461 D46 0.99517 0.00000 -0.00083 0.00030 -0.00053 0.99464 D47 0.98450 0.00000 -0.00082 0.00039 -0.00043 0.98407 D48 3.08087 0.00000 -0.00008 0.00034 0.00027 3.08114 D49 -1.11272 0.00000 -0.00035 0.00028 -0.00008 -1.11280 D50 -1.11279 0.00000 -0.00058 0.00040 -0.00017 -1.11296 D51 0.98358 0.00001 0.00016 0.00036 0.00052 0.98411 D52 3.07318 0.00000 -0.00011 0.00029 0.00018 3.07336 D53 1.26388 0.00001 0.01360 0.00054 0.01414 1.27802 D54 -1.86444 0.00001 0.01480 0.00061 0.01541 -1.84904 D55 -2.90806 0.00001 0.01359 0.00062 0.01421 -2.89385 D56 0.24680 0.00001 0.01479 0.00069 0.01548 0.26228 D57 -0.81324 0.00001 0.01342 0.00061 0.01402 -0.79922 D58 2.34162 0.00001 0.01462 0.00067 0.01529 2.35691 D59 -3.12827 0.00000 0.00132 -0.00019 0.00113 -3.12714 D60 0.01751 0.00000 0.00136 -0.00001 0.00135 0.01886 D61 0.00069 0.00000 0.00017 -0.00025 -0.00008 0.00061 D62 -3.13672 0.00000 0.00021 -0.00008 0.00014 -3.13658 D63 3.12910 0.00000 -0.00127 0.00000 -0.00127 3.12784 D64 -0.01575 0.00000 -0.00159 0.00041 -0.00117 -0.01692 D65 0.00034 0.00000 -0.00011 0.00007 -0.00005 0.00029 D66 3.13867 0.00001 -0.00043 0.00048 0.00005 3.13872 D67 -0.00121 0.00000 -0.00010 0.00021 0.00011 -0.00110 D68 -3.13985 0.00000 0.00003 0.00014 0.00018 -3.13967 D69 3.13625 0.00000 -0.00014 0.00003 -0.00011 3.13614 D70 -0.00239 0.00000 -0.00001 -0.00003 -0.00004 -0.00243 D71 0.00067 0.00000 -0.00003 0.00003 0.00000 0.00068 D72 -3.13930 0.00000 0.00006 -0.00011 -0.00005 -3.13935 D73 3.13931 0.00000 -0.00016 0.00010 -0.00007 3.13924 D74 -0.00067 0.00000 -0.00007 -0.00005 -0.00012 -0.00079 D75 0.00033 0.00000 0.00009 -0.00022 -0.00013 0.00020 D76 -3.13932 0.00000 0.00014 -0.00018 -0.00004 -3.13936 D77 3.14031 0.00000 0.00000 -0.00008 -0.00008 3.14023 D78 0.00066 0.00000 0.00005 -0.00004 0.00001 0.00067 D79 -0.00085 0.00000 -0.00002 0.00017 0.00015 -0.00070 D80 -3.13922 0.00000 0.00030 -0.00024 0.00006 -3.13916 D81 3.13880 0.00000 -0.00006 0.00013 0.00006 3.13887 D82 0.00043 0.00000 0.00025 -0.00028 -0.00003 0.00040 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.051966 0.001800 NO RMS Displacement 0.010325 0.001200 NO Predicted change in Energy=-4.845633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011282 -0.021509 0.022274 2 6 0 -0.037247 -0.004881 1.359579 3 6 0 1.144660 0.000113 2.291933 4 1 0 2.062831 -0.012306 1.684249 5 6 0 1.144136 -1.241659 3.210230 6 1 0 1.178350 -2.164961 2.618911 7 1 0 2.003689 -1.239673 3.889469 8 1 0 0.235682 -1.283040 3.824452 9 14 0 1.223974 1.650642 3.280054 10 6 0 -0.355152 1.882743 4.302308 11 1 0 -0.304274 2.797853 4.904025 12 1 0 -1.228790 1.969625 3.645591 13 1 0 -0.541314 1.046156 4.985845 14 6 0 1.404707 3.088430 2.062350 15 1 0 1.402369 4.051422 2.586178 16 1 0 2.338892 3.025494 1.491624 17 1 0 0.580009 3.090654 1.340795 18 6 0 2.730992 1.613147 4.430855 19 6 0 4.034010 1.749190 3.913872 20 6 0 5.157238 1.707407 4.740503 21 6 0 5.004331 1.528300 6.116887 22 6 0 3.724715 1.391288 6.655933 23 6 0 2.606110 1.433315 5.820710 24 1 0 1.619282 1.326434 6.265155 25 1 0 3.596500 1.253545 7.726856 26 1 0 5.876984 1.497307 6.764387 27 1 0 6.150687 1.817200 4.312407 28 1 0 4.180191 1.895025 2.845031 29 6 0 -1.183751 -0.036404 -0.888715 30 1 0 -1.194988 0.839044 -1.552842 31 1 0 -1.178690 -0.921392 -1.539974 32 1 0 -2.121232 -0.040665 -0.321804 33 1 0 0.987396 -0.023338 -0.467590 34 1 0 -1.019708 -0.023877 1.839875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338288 0.000000 3 C 2.536999 1.505395 0.000000 4 H 2.640284 2.125040 1.101123 0.000000 5 C 3.596552 2.519959 1.544431 2.164238 0.000000 6 H 3.563560 2.780205 2.189885 2.507953 1.096958 7 H 4.517611 3.477137 2.197072 2.524465 1.095538 8 H 4.012278 2.789943 2.195755 3.087671 1.097392 9 Si 3.857439 2.831900 1.925336 2.452686 2.894245 10 C 4.698844 3.510533 3.136135 4.036346 3.633509 11 H 5.646226 4.526557 4.092650 4.885400 4.613512 12 H 4.316343 3.247199 3.368180 4.313894 4.016549 13 H 5.107084 3.809011 3.345725 4.336179 3.350768 14 C 3.971808 3.484493 3.107738 3.192280 4.487226 15 H 5.009740 4.475559 4.070147 4.214685 5.335994 16 H 4.106214 3.853135 3.349569 3.056394 4.752857 17 H 3.427463 3.156531 3.282520 3.456166 4.752048 18 C 5.431805 4.440033 3.113409 3.260733 3.486826 19 C 5.870456 5.116279 3.746772 3.458270 4.218017 20 C 7.192475 6.430028 5.001113 4.676907 5.209964 21 C 8.029742 7.099305 5.644705 5.538427 5.569779 22 C 7.732465 6.644773 5.257048 5.426746 5.046253 23 C 6.517017 5.381211 4.079482 4.415346 4.013410 24 H 6.586059 5.346136 4.215553 4.793084 4.019134 25 H 8.593028 7.438412 6.092701 6.361416 5.713147 26 H 9.064731 8.151481 6.681267 6.529509 6.521796 27 H 7.712223 7.094342 5.696000 5.192770 5.969670 28 H 5.387101 4.858291 3.620919 3.077099 4.380615 29 C 1.502740 2.523943 3.941998 4.142586 4.865495 30 H 2.162552 3.245731 4.578215 4.670861 5.699796 31 H 2.160195 3.248121 4.575001 4.661492 5.297407 32 H 2.160179 2.677933 4.183221 4.640199 4.957850 33 H 1.092139 2.094941 2.764100 2.405638 3.877529 34 H 2.089645 1.093744 2.211203 3.086487 2.836033 6 7 8 9 10 6 H 0.000000 7 H 1.775292 0.000000 8 H 1.766278 1.769734 0.000000 9 Si 3.872728 3.055039 3.143180 0.000000 10 C 4.644283 3.934978 3.255705 1.895393 0.000000 11 H 5.661223 4.760003 4.255669 2.507771 1.096393 12 H 4.893179 4.561578 3.571625 2.500284 1.096389 13 H 4.344065 3.592227 2.716194 2.528116 1.096246 14 C 5.287638 4.735992 4.856066 1.892803 3.093251 15 H 6.220504 5.482321 5.599193 2.505401 3.276759 16 H 5.436770 4.904455 5.331890 2.516295 4.057548 17 H 5.441790 5.222484 5.041459 2.499810 3.332287 18 C 4.468550 2.993435 3.870684 1.896537 3.100563 19 C 5.015207 3.613323 4.861040 2.882315 4.408340 20 C 5.943731 4.399365 5.831264 4.196035 5.532559 21 C 6.365073 4.650475 5.991570 4.727970 5.669426 22 C 5.952179 4.187745 5.229022 4.209220 4.735652 23 C 5.023705 3.352233 4.120990 2.900426 3.358066 24 H 5.067481 3.518033 3.831545 3.028566 2.839127 25 H 6.604903 4.845485 5.740916 5.055751 5.266781 26 H 7.257709 5.546046 6.942466 5.815032 6.711923 27 H 6.591636 5.169230 6.696034 5.036467 6.506177 28 H 5.054272 3.956557 5.159314 2.998031 4.763733 29 C 4.734313 5.868447 5.077680 5.101165 5.596107 30 H 5.662182 6.646153 5.955279 5.465066 6.006448 31 H 4.939476 6.301404 5.559524 5.968317 6.532507 32 H 4.903844 6.015598 4.928487 5.198490 5.310457 33 H 3.761582 4.636409 4.535807 4.111327 5.309191 34 H 3.165849 3.849666 2.664591 3.148370 3.184401 11 12 13 14 15 11 H 0.000000 12 H 1.767583 0.000000 13 H 1.769555 1.766833 0.000000 14 C 3.328689 3.270120 4.062598 0.000000 15 H 3.139503 3.518413 4.309052 1.096246 0.000000 16 H 4.322340 4.299161 4.941958 1.096536 1.768516 17 H 3.682974 3.136964 4.327092 1.095798 1.774917 18 C 3.292454 4.052603 3.367117 3.089548 3.333655 19 C 4.571740 5.274242 4.751524 3.483523 3.740131 20 C 5.571707 6.484516 5.742034 4.812611 4.922862 21 C 5.591430 6.719663 5.680309 5.641859 5.639697 22 C 4.613064 5.825277 4.594270 5.418832 5.388183 23 C 3.342545 4.441310 3.279203 4.278791 4.331937 24 H 2.778095 3.922669 2.526533 4.562263 4.583392 25 H 5.056609 6.360261 4.967662 6.344872 6.250512 26 H 6.584855 7.774445 6.675425 6.681474 6.633485 27 H 6.555776 7.411110 6.769853 5.403990 5.524322 28 H 5.016471 5.468413 5.253216 3.120916 3.526095 29 C 6.508635 4.958438 6.007920 5.017318 5.955939 30 H 6.805985 5.320062 6.574542 4.988764 5.847830 31 H 7.491496 5.937219 6.845714 5.977403 6.958151 32 H 6.218345 4.536292 5.643444 5.282771 6.133294 33 H 6.203368 5.079531 5.763742 4.032102 5.108950 34 H 4.226467 2.697847 3.357225 3.951422 4.799113 16 17 18 19 20 16 H 0.000000 17 H 1.766541 0.000000 18 C 3.284440 4.044530 0.000000 19 C 3.220196 4.511139 1.408416 0.000000 20 C 4.498404 5.867062 2.447742 1.395244 0.000000 21 C 5.544295 6.695270 2.831603 2.417352 1.396386 22 C 5.591173 6.405288 2.446974 2.782563 2.412660 23 C 4.620328 5.188593 1.406994 2.403063 2.783924 24 H 5.117738 5.333093 2.163968 3.396787 3.871284 25 H 6.602992 7.297668 3.426666 3.869875 3.400029 26 H 6.531116 7.746745 3.918681 3.403739 2.158306 27 H 4.893523 6.440855 3.427824 2.154942 1.087318 28 H 2.549520 4.080878 2.166673 1.088604 2.140709 29 C 5.239299 4.226115 6.807646 7.312880 8.656623 30 H 5.151471 4.073512 7.198415 7.619432 8.983932 31 H 6.094414 5.242934 7.573658 8.003042 9.300482 32 H 5.708114 4.457140 6.990489 7.683199 9.036528 33 H 3.867873 3.623971 5.450961 5.623249 6.892554 34 H 4.549740 3.536732 4.843632 5.743283 7.040288 21 22 23 24 25 21 C 0.000000 22 C 1.395264 0.000000 23 C 2.418307 1.396654 0.000000 24 H 3.394303 2.142373 1.087558 0.000000 25 H 2.156265 1.087331 2.155593 2.459934 0.000000 26 H 1.087078 2.157606 3.404884 4.290274 2.487242 27 H 2.157253 3.399831 3.871224 4.958599 4.301167 28 H 3.393927 3.870941 3.397879 4.310313 4.958267 29 C 9.477295 9.113345 7.844712 7.803344 9.936943 30 H 9.885918 9.586055 8.316897 8.323385 10.451936 31 H 10.141906 9.826737 8.605174 8.590774 10.649269 32 H 9.730984 9.214901 7.889922 7.697301 9.957328 33 H 7.867572 7.761357 6.654682 6.895725 8.694067 34 H 7.549248 6.907001 5.578263 5.326417 7.589317 26 27 28 29 30 26 H 0.000000 27 H 2.487861 0.000000 28 H 4.289364 2.458069 0.000000 29 C 10.525028 9.180495 6.814921 0.000000 30 H 10.937203 9.450760 7.024880 1.098909 0.000000 31 H 11.162215 9.770875 7.475164 1.098803 1.760558 32 H 10.795875 9.661895 7.313253 1.095571 1.774054 33 H 8.861260 7.272931 4.984728 2.211650 2.585396 34 H 8.609830 7.804969 5.633070 2.733545 3.505122 31 32 33 34 31 H 0.000000 32 H 1.774262 0.000000 33 H 2.578456 3.112093 0.000000 34 H 3.500598 2.426210 3.058244 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2156706 0.2946980 0.2927359 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7265873868 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000581 0.000245 -0.000288 Rot= 1.000000 -0.000013 0.000023 -0.000003 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943747658 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007810 0.001126964 -0.000021418 2 6 -0.000014602 -0.001990876 0.000017779 3 6 0.000021715 0.002059986 -0.000012942 4 1 -0.000011368 -0.001165852 0.000011261 5 6 -0.000002615 -0.000009546 -0.000006736 6 1 -0.000002448 0.000002290 -0.000003317 7 1 -0.000000757 -0.000004184 -0.000001257 8 1 -0.000001643 -0.000000418 -0.000002374 9 14 -0.000001097 -0.000021681 -0.000008112 10 6 0.000004145 -0.000001301 0.000005264 11 1 -0.000000460 -0.000004327 0.000002797 12 1 0.000001409 0.000002338 -0.000003283 13 1 0.000001410 -0.000003987 -0.000000820 14 6 -0.000002470 0.000007891 0.000008035 15 1 0.000007394 0.000001662 0.000001325 16 1 0.000000259 -0.000008009 0.000001241 17 1 0.000000559 0.000008718 0.000001998 18 6 -0.000011862 -0.000011975 0.000019084 19 6 0.000002282 0.000007370 -0.000011737 20 6 0.000002495 -0.000007101 0.000001675 21 6 0.000000805 -0.000008810 -0.000002782 22 6 0.000000138 0.000000378 0.000003125 23 6 0.000012574 -0.000003742 -0.000006611 24 1 -0.000005162 0.000003117 0.000006722 25 1 0.000001271 -0.000007225 -0.000000305 26 1 0.000000509 -0.000006447 0.000000774 27 1 0.000000666 -0.000005060 0.000000991 28 1 0.000001903 -0.000004898 -0.000000723 29 6 0.000001911 0.000007073 -0.000000107 30 1 0.000001263 0.000006302 0.000000493 31 1 -0.000002074 0.000007289 0.000000441 32 1 -0.000001987 0.000008086 -0.000002769 33 1 0.000002154 0.000009789 0.000002716 34 1 0.000001491 0.000006187 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059986 RMS 0.000326018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905050 RMS 0.000108970 Search for a local minimum. Step number 9 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.22D-07 DEPred=-4.85D-07 R= 6.65D-01 Trust test= 6.65D-01 RLast= 4.11D-02 DXMaxT set to 3.26D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00231 0.00251 0.00449 0.00836 Eigenvalues --- 0.00863 0.01235 0.01508 0.01605 0.02003 Eigenvalues --- 0.02064 0.02076 0.02114 0.02139 0.02143 Eigenvalues --- 0.02144 0.02147 0.02932 0.03653 0.04249 Eigenvalues --- 0.04881 0.05045 0.05348 0.05450 0.05548 Eigenvalues --- 0.05655 0.05740 0.05748 0.05859 0.05870 Eigenvalues --- 0.07079 0.07154 0.14785 0.14976 0.15239 Eigenvalues --- 0.15897 0.15935 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16011 Eigenvalues --- 0.16037 0.16241 0.16538 0.17258 0.17914 Eigenvalues --- 0.18514 0.18919 0.19822 0.19873 0.19988 Eigenvalues --- 0.22000 0.22000 0.22008 0.23475 0.24764 Eigenvalues --- 0.28121 0.31940 0.33531 0.33782 0.33822 Eigenvalues --- 0.33954 0.34028 0.34045 0.34072 0.34080 Eigenvalues --- 0.34094 0.34098 0.34115 0.34149 0.34228 Eigenvalues --- 0.34436 0.34630 0.34938 0.35109 0.35124 Eigenvalues --- 0.35125 0.35152 0.37377 0.41340 0.41513 Eigenvalues --- 0.44845 0.45527 0.46251 0.46363 0.59583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.25119107D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74259 0.31169 -0.28083 0.34519 -0.11864 Iteration 1 RMS(Cart)= 0.00515292 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52900 0.00000 0.00003 -0.00002 0.00000 2.52900 R2 2.83977 0.00000 0.00004 -0.00006 -0.00002 2.83975 R3 2.06384 0.00000 -0.00003 0.00003 0.00000 2.06384 R4 2.84478 0.00001 0.00005 -0.00001 0.00004 2.84482 R5 2.06688 0.00000 -0.00003 0.00001 -0.00001 2.06686 R6 2.08082 0.00000 0.00000 -0.00001 0.00000 2.08082 R7 2.91855 0.00001 0.00003 0.00001 0.00004 2.91859 R8 3.63836 -0.00002 -0.00011 -0.00004 -0.00016 3.63820 R9 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R10 2.07027 0.00000 0.00001 0.00001 0.00001 2.07028 R11 2.07377 0.00000 0.00000 -0.00001 -0.00001 2.07376 R12 3.58177 0.00000 -0.00003 -0.00001 -0.00005 3.58173 R13 3.57688 0.00000 0.00001 0.00001 0.00003 3.57690 R14 3.58394 0.00000 -0.00001 0.00000 0.00000 3.58393 R15 2.07188 0.00000 0.00000 -0.00001 0.00000 2.07188 R16 2.07188 0.00000 0.00001 0.00000 0.00001 2.07189 R17 2.07161 0.00000 -0.00001 0.00000 0.00000 2.07160 R18 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R19 2.07215 0.00000 0.00001 0.00000 0.00001 2.07216 R20 2.07076 0.00000 0.00000 0.00000 0.00000 2.07075 R21 2.66152 0.00001 0.00004 0.00001 0.00006 2.66158 R22 2.65883 0.00000 -0.00006 -0.00001 -0.00006 2.65877 R23 2.63663 0.00000 -0.00002 0.00000 -0.00002 2.63661 R24 2.05716 0.00000 0.00004 0.00000 0.00003 2.05720 R25 2.63879 0.00000 0.00002 0.00000 0.00002 2.63881 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63667 0.00000 -0.00002 0.00000 -0.00002 2.63665 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63929 0.00000 0.00002 0.00000 0.00002 2.63932 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05519 0.00001 -0.00001 0.00001 0.00000 2.05519 R32 2.07664 0.00000 -0.00001 0.00000 -0.00001 2.07663 R33 2.07644 0.00000 0.00001 -0.00001 0.00000 2.07644 R34 2.07033 0.00000 -0.00001 0.00001 0.00000 2.07033 A1 2.18592 0.00001 -0.00004 0.00009 0.00006 2.18598 A2 2.07218 -0.00001 -0.00003 -0.00005 -0.00008 2.07210 A3 2.02509 0.00000 0.00007 -0.00005 0.00002 2.02511 A4 2.20242 0.00000 -0.00012 0.00004 -0.00008 2.20234 A5 2.06141 0.00002 0.00001 0.00002 0.00003 2.06143 A6 2.01897 0.00000 0.00012 -0.00006 0.00006 2.01903 A7 1.88897 0.00001 -0.00012 -0.00001 -0.00013 1.88884 A8 1.94477 -0.00011 0.00002 -0.00006 -0.00005 1.94473 A9 1.93162 0.00011 0.00023 0.00001 0.00024 1.93186 A10 1.89584 -0.00031 -0.00001 -0.00006 -0.00007 1.89578 A11 1.83232 0.00032 0.00000 0.00005 0.00005 1.83237 A12 1.96506 0.00000 -0.00012 0.00007 -0.00006 1.96501 A13 1.93502 0.00000 0.00000 0.00000 0.00000 1.93502 A14 1.94650 0.00000 -0.00002 0.00004 0.00002 1.94652 A15 1.94271 0.00000 0.00004 -0.00006 -0.00002 1.94269 A16 1.88733 0.00000 -0.00003 0.00001 -0.00002 1.88730 A17 1.87108 0.00000 0.00001 0.00000 0.00001 1.87109 A18 1.87817 0.00000 0.00000 0.00000 0.00000 1.87817 A19 1.92565 0.00000 0.00008 -0.00001 0.00008 1.92573 A20 1.90175 0.00000 0.00008 -0.00004 0.00005 1.90180 A21 1.90414 0.00001 -0.00025 0.00008 -0.00018 1.90396 A22 1.91082 0.00001 0.00013 0.00003 0.00017 1.91098 A23 1.91472 0.00000 0.00017 0.00001 0.00018 1.91490 A24 1.90658 -0.00001 -0.00022 -0.00008 -0.00030 1.90628 A25 1.93857 0.00001 0.00011 0.00003 0.00014 1.93871 A26 1.92893 -0.00001 0.00000 -0.00005 -0.00004 1.92888 A27 1.96527 0.00000 -0.00011 0.00000 -0.00011 1.96516 A28 1.87503 0.00000 -0.00010 0.00001 -0.00009 1.87494 A29 1.87825 0.00000 0.00004 0.00001 0.00005 1.87830 A30 1.87406 0.00000 0.00007 0.00000 0.00006 1.87413 A31 1.93870 0.00001 -0.00005 0.00005 -0.00001 1.93869 A32 1.95260 -0.00001 -0.00031 -0.00006 -0.00037 1.95223 A33 1.93189 0.00001 0.00027 0.00002 0.00029 1.93218 A34 1.87648 0.00000 -0.00003 0.00000 -0.00003 1.87644 A35 1.88731 0.00000 0.00005 0.00000 0.00005 1.88736 A36 1.87399 0.00000 0.00009 -0.00002 0.00007 1.87406 A37 2.10657 -0.00002 -0.00031 -0.00005 -0.00036 2.10621 A38 2.13105 0.00002 0.00028 0.00005 0.00033 2.13138 A39 2.04548 0.00000 0.00003 0.00000 0.00003 2.04551 A40 2.12284 0.00000 -0.00001 -0.00001 -0.00002 2.12282 A41 2.09160 0.00000 0.00002 0.00001 0.00003 2.09163 A42 2.06874 0.00000 -0.00001 0.00000 -0.00001 2.06873 A43 2.09401 0.00000 -0.00001 0.00000 -0.00002 2.09399 A44 2.09353 0.00000 0.00002 0.00000 0.00003 2.09356 A45 2.09564 0.00000 -0.00001 0.00000 -0.00001 2.09563 A46 2.08728 0.00000 0.00002 0.00000 0.00002 2.08730 A47 2.09770 0.00000 -0.00001 0.00000 -0.00001 2.09769 A48 2.09821 0.00000 -0.00001 -0.00001 -0.00001 2.09819 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A51 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A52 2.12174 0.00000 -0.00002 0.00000 -0.00002 2.12172 A53 2.09068 0.00000 -0.00002 0.00000 -0.00002 2.09067 A54 2.07076 0.00000 0.00004 0.00000 0.00004 2.07079 A55 1.94615 0.00000 0.00002 -0.00004 -0.00002 1.94614 A56 1.94295 0.00000 0.00003 -0.00004 -0.00001 1.94294 A57 1.94640 0.00000 -0.00004 0.00006 0.00002 1.94642 A58 1.85822 0.00000 -0.00001 0.00001 0.00000 1.85822 A59 1.88291 0.00000 0.00000 0.00001 0.00001 1.88293 A60 1.88337 0.00000 -0.00001 0.00000 -0.00001 1.88336 D1 3.13326 0.00023 -0.00001 0.00000 -0.00001 3.13325 D2 0.02298 -0.00023 -0.00008 0.00003 -0.00005 0.02293 D3 -0.00988 0.00023 -0.00005 0.00002 -0.00003 -0.00991 D4 -3.12016 -0.00023 -0.00012 0.00005 -0.00007 -3.12023 D5 2.09769 0.00000 0.00027 0.00028 0.00055 2.09824 D6 -2.11302 0.00000 0.00029 0.00025 0.00054 -2.11248 D7 -0.00848 0.00000 0.00028 0.00026 0.00053 -0.00795 D8 -1.04240 0.00000 0.00031 0.00026 0.00058 -1.04182 D9 1.03008 0.00000 0.00034 0.00023 0.00056 1.03064 D10 3.13462 0.00000 0.00032 0.00024 0.00056 3.13517 D11 0.00000 -0.00091 0.00000 0.00000 0.00000 0.00000 D12 -2.08340 -0.00046 0.00008 0.00011 0.00019 -2.08321 D13 1.99900 -0.00046 0.00006 0.00006 0.00012 1.99911 D14 3.11095 -0.00045 0.00007 -0.00003 0.00004 3.11099 D15 1.02755 -0.00001 0.00015 0.00009 0.00023 1.02778 D16 -1.17324 -0.00001 0.00012 0.00004 0.00016 -1.17308 D17 1.03736 -0.00011 0.00002 -0.00012 -0.00010 1.03726 D18 3.14156 -0.00011 -0.00003 -0.00008 -0.00011 3.14145 D19 -1.04380 -0.00011 -0.00002 -0.00009 -0.00011 -1.04391 D20 -1.04195 0.00015 0.00017 -0.00004 0.00013 -1.04182 D21 1.06225 0.00015 0.00012 0.00000 0.00012 1.06237 D22 -3.12311 0.00015 0.00013 -0.00001 0.00013 -3.12299 D23 -3.06359 -0.00004 0.00025 -0.00010 0.00014 -3.06345 D24 -0.95938 -0.00004 0.00019 -0.00006 0.00013 -0.95925 D25 1.13844 -0.00004 0.00021 -0.00007 0.00014 1.13857 D26 1.04235 -0.00010 0.00190 -0.00005 0.00185 1.04420 D27 -1.05597 -0.00010 0.00163 -0.00006 0.00157 -1.05440 D28 -3.13621 -0.00009 0.00200 0.00001 0.00201 -3.13420 D29 3.07670 0.00014 0.00187 -0.00002 0.00184 3.07854 D30 0.97838 0.00014 0.00160 -0.00004 0.00156 0.97994 D31 -1.10186 0.00014 0.00197 0.00004 0.00200 -1.09986 D32 -1.14706 -0.00004 0.00179 -0.00003 0.00176 -1.14529 D33 3.03781 -0.00005 0.00152 -0.00004 0.00148 3.03930 D34 0.95757 -0.00004 0.00189 0.00003 0.00192 0.95950 D35 3.09832 0.00000 0.00210 -0.00021 0.00190 3.10021 D36 -1.10543 0.00000 0.00205 -0.00021 0.00184 -1.10359 D37 0.99035 0.00000 0.00206 -0.00024 0.00182 0.99217 D38 -1.09201 0.00000 0.00234 -0.00023 0.00211 -1.08990 D39 0.98742 0.00000 0.00229 -0.00023 0.00205 0.98948 D40 3.08321 0.00000 0.00230 -0.00027 0.00203 3.08524 D41 1.00004 -0.00001 0.00226 -0.00031 0.00195 1.00199 D42 3.07947 -0.00001 0.00220 -0.00031 0.00190 3.08137 D43 -1.10793 -0.00001 0.00221 -0.00034 0.00187 -1.10606 D44 3.09151 0.00000 0.00063 0.00031 0.00094 3.09245 D45 -1.09461 0.00000 0.00034 0.00030 0.00064 -1.09397 D46 0.99464 0.00000 0.00043 0.00026 0.00069 0.99533 D47 0.98407 0.00001 0.00040 0.00032 0.00071 0.98479 D48 3.08114 0.00000 0.00011 0.00031 0.00042 3.08155 D49 -1.11280 0.00000 0.00020 0.00027 0.00046 -1.11233 D50 -1.11296 0.00001 0.00025 0.00033 0.00058 -1.11238 D51 0.98411 0.00000 -0.00004 0.00032 0.00028 0.98439 D52 3.07336 0.00000 0.00005 0.00028 0.00033 3.07369 D53 1.27802 -0.00001 -0.00700 0.00000 -0.00700 1.27102 D54 -1.84904 -0.00001 -0.00764 -0.00016 -0.00779 -1.85683 D55 -2.89385 -0.00001 -0.00695 0.00004 -0.00691 -2.90075 D56 0.26228 -0.00001 -0.00759 -0.00011 -0.00770 0.25458 D57 -0.79922 0.00000 -0.00682 0.00004 -0.00678 -0.80599 D58 2.35691 -0.00001 -0.00746 -0.00011 -0.00757 2.34934 D59 -3.12714 0.00000 -0.00059 -0.00005 -0.00065 -3.12779 D60 0.01886 0.00000 -0.00067 -0.00015 -0.00082 0.01804 D61 0.00061 0.00000 0.00002 0.00009 0.00011 0.00071 D62 -3.13658 0.00000 -0.00006 -0.00001 -0.00007 -3.13664 D63 3.12784 0.00000 0.00064 0.00010 0.00074 3.12857 D64 -0.01692 0.00000 0.00058 0.00005 0.00063 -0.01629 D65 0.00029 0.00000 0.00003 -0.00005 -0.00002 0.00027 D66 3.13872 -0.00001 -0.00004 -0.00010 -0.00013 3.13859 D67 -0.00110 0.00000 -0.00002 -0.00008 -0.00010 -0.00120 D68 -3.13967 0.00000 -0.00005 -0.00006 -0.00012 -3.13979 D69 3.13614 0.00000 0.00006 0.00001 0.00007 3.13621 D70 -0.00243 0.00000 0.00002 0.00003 0.00006 -0.00237 D71 0.00068 0.00000 -0.00002 0.00003 0.00001 0.00069 D72 -3.13935 0.00000 0.00001 0.00003 0.00004 -3.13931 D73 3.13924 0.00000 0.00001 0.00001 0.00002 3.13927 D74 -0.00079 0.00000 0.00004 0.00001 0.00005 -0.00073 D75 0.00020 0.00000 0.00006 0.00001 0.00007 0.00028 D76 -3.13936 0.00000 0.00002 0.00000 0.00002 -3.13933 D77 3.14023 0.00000 0.00003 0.00001 0.00004 3.14028 D78 0.00067 0.00000 -0.00001 0.00000 -0.00001 0.00067 D79 -0.00070 0.00000 -0.00007 0.00000 -0.00007 -0.00077 D80 -3.13916 0.00000 -0.00001 0.00005 0.00004 -3.13912 D81 3.13887 0.00000 -0.00002 0.00001 -0.00002 3.13885 D82 0.00040 0.00000 0.00004 0.00005 0.00009 0.00050 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.026154 0.001800 NO RMS Displacement 0.005154 0.001200 NO Predicted change in Energy=-1.541087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013464 -0.020093 0.021214 2 6 0 -0.036637 -0.004420 1.358474 3 6 0 1.144267 0.000176 2.292129 4 1 0 2.063020 -0.011613 1.685317 5 6 0 1.143109 -1.242424 3.209341 6 1 0 1.178161 -2.165196 2.617248 7 1 0 2.001968 -1.240851 3.889472 8 1 0 0.234034 -1.284556 3.822586 9 14 0 1.222401 1.649716 3.281832 10 6 0 -0.356291 1.879218 4.305297 11 1 0 -0.306893 2.794762 4.906476 12 1 0 -1.230639 1.963980 3.649238 13 1 0 -0.540101 1.042575 4.989399 14 6 0 1.401377 3.088958 2.065566 15 1 0 1.399285 4.051349 2.590498 16 1 0 2.335216 3.026799 1.494180 17 1 0 0.576173 3.091845 1.344595 18 6 0 2.730379 1.612480 4.431381 19 6 0 4.033177 1.742062 3.912105 20 6 0 5.157278 1.701152 4.737574 21 6 0 5.005499 1.529594 6.115056 22 6 0 3.726150 1.399203 6.656351 23 6 0 2.606645 1.440197 5.822262 24 1 0 1.620029 1.338614 6.268419 25 1 0 3.598842 1.267386 7.728127 26 1 0 5.878841 1.499341 6.761661 27 1 0 6.150538 1.805732 4.307742 28 1 0 4.178498 1.881888 2.842325 29 6 0 -1.180439 -0.034618 -0.891247 30 1 0 -1.190748 0.841010 -1.555145 31 1 0 -1.174651 -0.919430 -1.542741 32 1 0 -2.118628 -0.038949 -0.325514 33 1 0 0.990188 -0.021329 -0.467430 34 1 0 -1.019640 -0.023931 1.837625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338290 0.000000 3 C 2.536963 1.505413 0.000000 4 H 2.640074 2.124956 1.101121 0.000000 5 C 3.596435 2.519953 1.544453 2.164205 0.000000 6 H 3.563338 2.780144 2.189905 2.507866 1.096956 7 H 4.517501 3.477157 2.197112 2.524490 1.095545 8 H 4.012224 2.789956 2.195759 3.087635 1.097388 9 Si 3.857645 2.832075 1.925253 2.452655 2.894135 10 C 4.700795 3.511985 3.136131 4.036410 3.632350 11 H 5.647285 4.527337 4.092724 4.885499 4.613203 12 H 4.318205 3.247744 3.367262 4.313716 4.013628 13 H 5.110632 3.812256 3.346485 4.336417 3.350078 14 C 3.971382 3.483798 3.107734 3.193102 4.487292 15 H 5.009826 4.475378 4.070143 4.215158 5.335974 16 H 4.104109 3.851284 3.348959 3.056562 4.752805 17 H 3.428139 3.156356 3.283134 3.458071 4.752324 18 C 5.431068 4.439989 3.113146 3.259435 3.487590 19 C 5.865348 5.112203 3.742230 3.451880 4.213493 20 C 7.187876 6.426823 4.997777 4.671646 5.207081 21 C 8.028502 7.099394 5.644731 5.536794 5.571832 22 C 7.734564 6.648024 5.260212 5.428405 5.052937 23 C 6.519907 5.385096 4.083387 4.417872 4.020665 24 H 6.592018 5.353115 4.222398 4.798351 4.030777 25 H 8.597037 7.443566 6.097609 6.364758 5.722691 26 H 9.063385 8.151602 6.681347 6.527844 6.524064 27 H 7.705299 7.089144 5.690824 5.185331 5.964234 28 H 5.378076 4.850498 3.612494 3.065821 4.371454 29 C 1.502731 2.523973 3.941999 4.142371 4.865439 30 H 2.162529 3.245905 4.578298 4.670606 5.699817 31 H 2.160180 3.247978 4.574853 4.661223 5.297038 32 H 2.160183 2.678002 4.183309 4.640083 4.958072 33 H 1.092138 2.094894 2.763941 2.405282 3.877255 34 H 2.089657 1.093737 2.211256 3.086445 2.836162 6 7 8 9 10 6 H 0.000000 7 H 1.775282 0.000000 8 H 1.766279 1.769738 0.000000 9 Si 3.872620 3.054885 3.143125 0.000000 10 C 4.643418 3.933080 3.254375 1.895368 0.000000 11 H 5.661019 4.759339 4.255380 2.507856 1.096393 12 H 4.890544 4.558333 3.567675 2.500231 1.096396 13 H 4.343883 3.589706 2.715930 2.528007 1.096245 14 C 5.287751 4.736516 4.855659 1.892816 3.093423 15 H 6.220534 5.482512 5.598904 2.505408 3.277306 16 H 5.436623 4.905233 5.331436 2.516031 4.057528 17 H 5.442289 5.223173 5.040871 2.500047 3.332523 18 C 4.468926 2.994285 3.872362 1.896536 3.100738 19 C 5.009434 3.608890 4.858180 2.882053 4.409176 20 C 5.939512 4.396663 5.830093 4.195842 5.533354 21 C 6.366682 4.652932 5.995142 4.727939 5.669766 22 C 5.959156 4.195033 5.237142 4.209381 4.735418 23 C 5.031057 3.359960 4.129439 2.900657 3.357515 24 H 5.079663 3.529717 3.845010 3.028959 2.837593 25 H 6.615391 4.855567 5.752181 5.056005 5.266230 26 H 7.259572 5.548718 6.946372 5.815002 6.712294 27 H 6.584115 5.164034 6.692553 5.036205 6.507244 28 H 5.042972 3.947821 5.152287 2.997595 4.764934 29 C 4.734120 5.868389 5.077725 5.101491 5.598755 30 H 5.661967 6.646159 5.955503 5.465678 6.009907 31 H 4.938943 6.301043 5.559176 5.968490 6.534653 32 H 4.904038 6.015811 4.928822 5.198751 5.313154 33 H 3.761215 4.636111 4.535608 4.111360 5.310745 34 H 3.165937 3.849816 2.664760 3.148584 3.186129 11 12 13 14 15 11 H 0.000000 12 H 1.767527 0.000000 13 H 1.769583 1.766879 0.000000 14 C 3.327989 3.271254 4.062736 0.000000 15 H 3.139078 3.520587 4.309138 1.096245 0.000000 16 H 4.321846 4.299905 4.941776 1.096540 1.768498 17 H 3.681720 3.138157 4.327837 1.095796 1.774946 18 C 3.293711 4.052772 3.366336 3.089226 3.332979 19 C 4.575277 5.275045 4.750234 3.485714 3.743907 20 C 5.575095 6.485294 5.740843 4.813774 4.925026 21 C 5.593105 6.719997 5.679610 5.640893 5.637955 22 C 4.612492 5.825071 4.594215 5.416193 5.383247 23 C 3.340990 4.440847 3.279295 4.275961 4.326677 24 H 2.772775 3.921415 2.527784 4.558013 4.575452 25 H 5.054637 6.359753 4.968100 6.341260 6.243696 26 H 6.586588 7.774816 6.674756 6.680410 6.631574 27 H 6.560113 7.412182 6.768436 5.406344 5.528665 28 H 5.021234 5.469607 5.251624 3.126143 3.534686 29 C 6.510151 4.961141 6.012685 5.016497 5.955891 30 H 6.808149 5.324308 6.579896 4.988179 5.848153 31 H 7.492705 5.939178 6.849888 5.976869 6.958264 32 H 6.219809 4.538602 5.648871 5.281241 6.132648 33 H 6.204165 5.081386 5.766339 4.032248 5.109304 34 H 4.227398 2.697824 3.361707 3.950109 4.798533 16 17 18 19 20 16 H 0.000000 17 H 1.766590 0.000000 18 C 3.283839 4.044425 0.000000 19 C 3.221797 4.512748 1.408446 0.000000 20 C 4.498997 5.867952 2.447745 1.395234 0.000000 21 C 5.542970 6.694539 2.831571 2.417342 1.396397 22 C 5.588539 6.403292 2.446944 2.782571 2.412676 23 C 4.617713 5.186546 1.406961 2.403085 2.783950 24 H 5.114178 5.329868 2.163929 3.396802 3.871311 25 H 6.599574 7.294838 3.426638 3.869882 3.400042 26 H 6.529683 7.745900 3.918650 3.403727 2.158311 27 H 4.895285 6.442660 3.427845 2.154948 1.087317 28 H 2.554604 4.084597 2.166732 1.088622 2.140711 29 C 5.236637 4.226044 6.807188 7.308253 8.652351 30 H 5.148638 4.073912 7.197840 7.615254 8.979732 31 H 6.092189 5.243321 7.572976 7.997521 9.295328 32 H 5.704983 4.455681 6.990575 7.679461 9.033362 33 H 3.866277 3.625837 5.449399 5.616907 6.886483 34 H 4.547523 3.535217 4.844384 5.740484 7.038461 21 22 23 24 25 21 C 0.000000 22 C 1.395254 0.000000 23 C 2.418309 1.396667 0.000000 24 H 3.394318 2.142407 1.087559 0.000000 25 H 2.156255 1.087330 2.155607 2.459984 0.000000 26 H 1.087079 2.157591 3.404885 4.290292 2.487219 27 H 2.157255 3.399836 3.871249 4.958625 4.301163 28 H 3.393936 3.870968 3.397916 4.310339 4.958293 29 C 9.476331 9.115739 7.847820 7.809558 9.941345 30 H 9.884310 9.587290 8.318975 8.328038 10.454717 31 H 10.140700 9.829497 8.608676 8.597860 10.654453 32 H 9.731107 9.218251 7.893746 7.704231 9.962786 33 H 7.864934 7.762193 6.656516 6.900565 8.696724 34 H 7.550639 6.911437 5.583095 5.334446 7.595781 26 27 28 29 30 26 H 0.000000 27 H 2.487852 0.000000 28 H 4.289370 2.458086 0.000000 29 C 10.523947 9.173854 6.806670 0.000000 30 H 10.935344 9.444502 7.017832 1.098905 0.000000 31 H 11.160882 9.762840 7.465412 1.098804 1.760557 32 H 10.796013 9.656553 7.306067 1.095569 1.774059 33 H 8.858392 7.264271 4.974136 2.211656 2.585195 34 H 8.611361 7.801320 5.626918 2.733626 3.505465 31 32 33 34 31 H 0.000000 32 H 1.774255 0.000000 33 H 2.578644 3.112104 0.000000 34 H 3.500402 2.426348 3.058217 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2152517 0.2948264 0.2926470 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7210303572 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000318 -0.000038 0.000193 Rot= 1.000000 -0.000006 -0.000015 -0.000013 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943747822 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003130 0.001128075 -0.000009163 2 6 -0.000010042 -0.001977174 0.000015244 3 6 0.000013860 0.002029060 -0.000020584 4 1 -0.000006222 -0.001160128 0.000009795 5 6 -0.000003094 -0.000005347 -0.000002947 6 1 -0.000001613 0.000002180 -0.000004539 7 1 -0.000000768 -0.000001139 -0.000002141 8 1 -0.000001401 -0.000000555 -0.000001709 9 14 0.000001593 -0.000010058 -0.000003913 10 6 0.000002192 -0.000001878 0.000003749 11 1 0.000001085 -0.000003639 0.000004973 12 1 0.000001975 0.000002904 -0.000000090 13 1 -0.000002584 -0.000002544 -0.000001450 14 6 -0.000001765 0.000003423 0.000004026 15 1 0.000006295 0.000000240 0.000003007 16 1 0.000000585 -0.000002067 0.000000178 17 1 0.000000704 0.000005928 0.000003397 18 6 -0.000006119 0.000006225 0.000011194 19 6 0.000001228 -0.000005100 -0.000003367 20 6 -0.000000172 -0.000002611 -0.000001232 21 6 -0.000000046 -0.000006653 0.000001355 22 6 0.000002346 -0.000006170 0.000000015 23 6 0.000004481 -0.000002649 -0.000001698 24 1 0.000000781 -0.000008058 -0.000002288 25 1 0.000001140 -0.000007356 -0.000000077 26 1 0.000001014 -0.000007412 -0.000000096 27 1 0.000000925 -0.000004061 0.000000176 28 1 0.000000570 -0.000001737 0.000002228 29 6 0.000002652 0.000005730 -0.000000413 30 1 -0.000000553 0.000007699 0.000000739 31 1 -0.000002266 0.000007349 -0.000001822 32 1 -0.000002257 0.000006981 -0.000001542 33 1 0.000000874 0.000006426 -0.000002700 34 1 -0.000002266 0.000004117 0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029060 RMS 0.000323086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901017 RMS 0.000108400 Search for a local minimum. Step number 10 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.65D-07 DEPred=-1.54D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.98D-02 DXMaxT set to 3.26D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00231 0.00242 0.00446 0.00766 Eigenvalues --- 0.00847 0.01231 0.01505 0.01605 0.02000 Eigenvalues --- 0.02069 0.02092 0.02124 0.02139 0.02143 Eigenvalues --- 0.02145 0.02147 0.02935 0.03625 0.04180 Eigenvalues --- 0.04889 0.05044 0.05347 0.05428 0.05451 Eigenvalues --- 0.05652 0.05741 0.05749 0.05840 0.05870 Eigenvalues --- 0.07082 0.07153 0.14024 0.14853 0.15006 Eigenvalues --- 0.15778 0.15932 0.15947 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16041 0.16164 0.16617 0.17168 0.17810 Eigenvalues --- 0.18203 0.19260 0.19830 0.19871 0.19981 Eigenvalues --- 0.21859 0.22000 0.22001 0.23474 0.24316 Eigenvalues --- 0.28120 0.31779 0.33461 0.33784 0.33822 Eigenvalues --- 0.33952 0.34028 0.34036 0.34066 0.34080 Eigenvalues --- 0.34093 0.34098 0.34115 0.34150 0.34225 Eigenvalues --- 0.34439 0.34623 0.34938 0.35112 0.35124 Eigenvalues --- 0.35125 0.35152 0.36405 0.41344 0.41496 Eigenvalues --- 0.44823 0.45529 0.46252 0.46367 0.58719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.78435146D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37654 -0.09232 -0.31972 0.08089 -0.04538 Iteration 1 RMS(Cart)= 0.00149527 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52900 0.00000 0.00001 -0.00001 0.00000 2.52900 R2 2.83975 0.00000 -0.00002 0.00001 -0.00001 2.83974 R3 2.06384 0.00000 0.00000 0.00001 0.00001 2.06385 R4 2.84482 0.00000 0.00003 0.00000 0.00002 2.84484 R5 2.06686 0.00000 -0.00001 0.00001 0.00001 2.06687 R6 2.08082 0.00000 -0.00001 0.00001 0.00000 2.08082 R7 2.91859 0.00000 -0.00001 0.00002 0.00002 2.91861 R8 3.63820 -0.00001 -0.00005 -0.00001 -0.00006 3.63814 R9 2.07295 0.00000 0.00000 0.00000 0.00000 2.07294 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R11 2.07376 0.00000 0.00000 0.00001 0.00001 2.07377 R12 3.58173 0.00000 0.00000 0.00001 0.00001 3.58173 R13 3.57690 0.00000 0.00001 0.00000 0.00002 3.57692 R14 3.58393 0.00000 0.00000 0.00000 0.00000 3.58393 R15 2.07188 0.00000 -0.00001 0.00000 -0.00001 2.07188 R16 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R17 2.07160 0.00000 0.00001 0.00000 0.00000 2.07161 R18 2.07160 0.00000 0.00000 0.00000 -0.00001 2.07160 R19 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R20 2.07075 0.00000 0.00000 0.00000 0.00000 2.07076 R21 2.66158 0.00000 -0.00001 0.00000 0.00000 2.66157 R22 2.65877 0.00000 0.00001 -0.00001 0.00000 2.65877 R23 2.63661 0.00000 0.00001 0.00000 0.00001 2.63662 R24 2.05720 0.00000 -0.00001 0.00000 -0.00002 2.05718 R25 2.63881 0.00000 -0.00001 0.00000 0.00000 2.63880 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63665 0.00000 0.00001 0.00000 0.00000 2.63665 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63932 0.00000 -0.00001 0.00000 -0.00001 2.63931 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05519 0.00000 0.00001 0.00000 0.00001 2.05519 R32 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R33 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R34 2.07033 0.00000 0.00000 0.00000 0.00000 2.07032 A1 2.18598 0.00001 0.00004 0.00000 0.00004 2.18601 A2 2.07210 0.00000 -0.00005 0.00002 -0.00003 2.07207 A3 2.02511 0.00000 0.00001 -0.00002 -0.00001 2.02510 A4 2.20234 0.00000 0.00000 0.00000 0.00000 2.20234 A5 2.06143 0.00001 0.00000 0.00002 0.00002 2.06145 A6 2.01903 -0.00001 0.00000 -0.00002 -0.00002 2.01901 A7 1.88884 0.00001 -0.00001 0.00001 0.00001 1.88884 A8 1.94473 -0.00010 -0.00004 -0.00001 -0.00005 1.94467 A9 1.93186 0.00011 -0.00003 -0.00001 -0.00004 1.93182 A10 1.89578 -0.00031 -0.00002 0.00001 -0.00001 1.89576 A11 1.83237 0.00032 0.00003 0.00001 0.00004 1.83241 A12 1.96501 -0.00001 0.00008 -0.00002 0.00006 1.96507 A13 1.93502 0.00000 0.00001 -0.00002 -0.00002 1.93501 A14 1.94652 0.00000 0.00001 0.00000 0.00001 1.94652 A15 1.94269 0.00000 0.00000 0.00002 0.00001 1.94271 A16 1.88730 0.00000 0.00001 0.00000 0.00001 1.88731 A17 1.87109 0.00000 -0.00001 0.00001 0.00000 1.87109 A18 1.87817 0.00000 -0.00002 0.00000 -0.00001 1.87816 A19 1.92573 0.00000 -0.00002 -0.00002 -0.00004 1.92569 A20 1.90180 0.00000 -0.00006 0.00000 -0.00006 1.90174 A21 1.90396 0.00000 0.00013 0.00001 0.00014 1.90410 A22 1.91098 0.00000 -0.00002 0.00003 0.00001 1.91099 A23 1.91490 0.00000 -0.00003 0.00000 -0.00003 1.91487 A24 1.90628 0.00000 0.00000 -0.00001 -0.00001 1.90627 A25 1.93871 0.00000 0.00000 0.00001 0.00001 1.93872 A26 1.92888 0.00000 -0.00004 -0.00001 -0.00005 1.92883 A27 1.96516 0.00000 0.00004 0.00001 0.00004 1.96520 A28 1.87494 0.00000 0.00004 -0.00001 0.00003 1.87497 A29 1.87830 0.00000 -0.00001 0.00000 -0.00001 1.87829 A30 1.87413 0.00000 -0.00002 0.00000 -0.00002 1.87410 A31 1.93869 0.00000 0.00006 0.00000 0.00006 1.93876 A32 1.95223 0.00000 0.00005 -0.00003 0.00001 1.95225 A33 1.93218 0.00000 -0.00006 0.00003 -0.00003 1.93215 A34 1.87644 0.00000 0.00000 0.00000 0.00000 1.87644 A35 1.88736 0.00000 -0.00001 0.00001 0.00000 1.88735 A36 1.87406 0.00000 -0.00004 -0.00001 -0.00005 1.87401 A37 2.10621 -0.00001 0.00004 -0.00001 0.00003 2.10624 A38 2.13138 0.00001 -0.00003 0.00001 -0.00002 2.13136 A39 2.04551 0.00000 -0.00001 0.00000 -0.00001 2.04551 A40 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A41 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A42 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A43 2.09399 0.00000 0.00000 0.00000 0.00000 2.09400 A44 2.09356 0.00000 -0.00001 0.00000 -0.00001 2.09355 A45 2.09563 0.00000 0.00001 0.00000 0.00000 2.09563 A46 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A47 2.09769 0.00000 0.00001 0.00000 0.00001 2.09769 A48 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A51 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A52 2.12172 0.00000 0.00001 0.00000 0.00001 2.12173 A53 2.09067 0.00000 0.00000 -0.00001 -0.00001 2.09066 A54 2.07079 0.00000 -0.00001 0.00001 0.00000 2.07079 A55 1.94614 0.00000 -0.00003 0.00002 -0.00001 1.94612 A56 1.94294 0.00000 0.00000 0.00000 0.00000 1.94294 A57 1.94642 0.00000 0.00001 0.00001 0.00002 1.94643 A58 1.85822 0.00000 0.00000 0.00000 0.00000 1.85822 A59 1.88293 0.00000 0.00002 -0.00002 0.00000 1.88293 A60 1.88336 0.00000 0.00001 -0.00001 0.00000 1.88335 D1 3.13325 0.00023 -0.00002 -0.00004 -0.00006 3.13319 D2 0.02293 -0.00023 -0.00003 -0.00004 -0.00007 0.02286 D3 -0.00991 0.00023 0.00002 -0.00007 -0.00004 -0.00996 D4 -3.12023 -0.00023 0.00002 -0.00007 -0.00005 -3.12029 D5 2.09824 0.00000 0.00023 0.00002 0.00025 2.09850 D6 -2.11248 0.00000 0.00021 0.00003 0.00024 -2.11224 D7 -0.00795 0.00000 0.00023 0.00002 0.00025 -0.00770 D8 -1.04182 0.00000 0.00019 0.00005 0.00024 -1.04158 D9 1.03064 0.00000 0.00017 0.00006 0.00023 1.03087 D10 3.13517 0.00000 0.00018 0.00005 0.00023 3.13541 D11 0.00000 -0.00090 0.00000 0.00000 0.00000 0.00000 D12 -2.08321 -0.00046 0.00006 -0.00002 0.00004 -2.08317 D13 1.99911 -0.00046 0.00001 0.00001 0.00003 1.99914 D14 3.11099 -0.00045 0.00001 0.00000 0.00001 3.11100 D15 1.02778 -0.00001 0.00007 -0.00002 0.00005 1.02783 D16 -1.17308 -0.00001 0.00002 0.00002 0.00004 -1.17305 D17 1.03726 -0.00010 -0.00002 0.00003 0.00001 1.03726 D18 3.14145 -0.00010 0.00000 0.00001 0.00001 3.14146 D19 -1.04391 -0.00010 -0.00002 0.00003 0.00001 -1.04390 D20 -1.04182 0.00015 0.00003 0.00001 0.00004 -1.04178 D21 1.06237 0.00015 0.00005 -0.00001 0.00004 1.06241 D22 -3.12299 0.00015 0.00003 0.00000 0.00004 -3.12295 D23 -3.06345 -0.00004 -0.00004 0.00000 -0.00004 -3.06349 D24 -0.95925 -0.00004 -0.00002 -0.00002 -0.00004 -0.95929 D25 1.13857 -0.00004 -0.00003 -0.00001 -0.00004 1.13853 D26 1.04420 -0.00010 -0.00060 -0.00010 -0.00070 1.04350 D27 -1.05440 -0.00010 -0.00054 -0.00011 -0.00065 -1.05505 D28 -3.13420 -0.00010 -0.00057 -0.00011 -0.00068 -3.13488 D29 3.07854 0.00014 -0.00061 -0.00008 -0.00069 3.07785 D30 0.97994 0.00014 -0.00054 -0.00010 -0.00064 0.97930 D31 -1.09986 0.00014 -0.00058 -0.00009 -0.00067 -1.10053 D32 -1.14529 -0.00004 -0.00058 -0.00007 -0.00065 -1.14594 D33 3.03930 -0.00005 -0.00051 -0.00008 -0.00060 3.03870 D34 0.95950 -0.00004 -0.00055 -0.00008 -0.00063 0.95887 D35 3.10021 0.00000 -0.00070 -0.00016 -0.00087 3.09935 D36 -1.10359 0.00000 -0.00068 -0.00017 -0.00085 -1.10444 D37 0.99217 0.00000 -0.00071 -0.00018 -0.00089 0.99128 D38 -1.08990 0.00000 -0.00079 -0.00017 -0.00096 -1.09086 D39 0.98948 0.00000 -0.00077 -0.00017 -0.00095 0.98853 D40 3.08524 0.00000 -0.00081 -0.00018 -0.00099 3.08425 D41 1.00199 0.00000 -0.00083 -0.00016 -0.00099 1.00100 D42 3.08137 0.00000 -0.00081 -0.00017 -0.00098 3.08039 D43 -1.10606 0.00000 -0.00084 -0.00018 -0.00102 -1.10707 D44 3.09245 0.00000 0.00001 0.00030 0.00031 3.09276 D45 -1.09397 0.00000 0.00008 0.00028 0.00037 -1.09360 D46 0.99533 0.00000 0.00003 0.00027 0.00030 0.99563 D47 0.98479 0.00000 0.00008 0.00032 0.00039 0.98518 D48 3.08155 0.00000 0.00015 0.00030 0.00045 3.08200 D49 -1.11233 0.00000 0.00009 0.00029 0.00038 -1.11196 D50 -1.11238 0.00000 0.00012 0.00031 0.00044 -1.11194 D51 0.98439 0.00000 0.00020 0.00029 0.00049 0.98488 D52 3.07369 0.00000 0.00014 0.00028 0.00042 3.07411 D53 1.27102 0.00000 0.00202 -0.00006 0.00197 1.27299 D54 -1.85683 0.00000 0.00213 -0.00002 0.00211 -1.85472 D55 -2.90075 0.00000 0.00206 -0.00008 0.00198 -2.89877 D56 0.25458 0.00000 0.00217 -0.00004 0.00213 0.25671 D57 -0.80599 0.00000 0.00202 -0.00005 0.00197 -0.80403 D58 2.34934 0.00000 0.00213 -0.00002 0.00211 2.35146 D59 -3.12779 0.00000 0.00011 -0.00005 0.00006 -3.12773 D60 0.01804 0.00000 0.00011 0.00001 0.00012 0.01815 D61 0.00071 0.00000 0.00000 -0.00008 -0.00008 0.00064 D62 -3.13664 0.00000 0.00001 -0.00003 -0.00002 -3.13667 D63 3.12857 0.00000 -0.00012 0.00004 -0.00008 3.12849 D64 -0.01629 0.00000 -0.00011 0.00005 -0.00006 -0.01635 D65 0.00027 0.00000 -0.00001 0.00008 0.00006 0.00033 D66 3.13859 0.00000 0.00000 0.00009 0.00008 3.13867 D67 -0.00120 0.00000 0.00000 0.00005 0.00004 -0.00116 D68 -3.13979 0.00000 0.00001 0.00004 0.00005 -3.13973 D69 3.13621 0.00000 -0.00001 0.00000 -0.00001 3.13620 D70 -0.00237 0.00000 0.00001 -0.00001 0.00000 -0.00237 D71 0.00069 0.00000 0.00001 -0.00001 0.00001 0.00069 D72 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D73 3.13927 0.00000 0.00000 0.00000 0.00000 3.13926 D74 -0.00073 0.00000 -0.00001 0.00001 -0.00001 -0.00074 D75 0.00028 0.00000 -0.00002 0.00000 -0.00002 0.00026 D76 -3.13933 0.00000 -0.00001 -0.00001 -0.00002 -3.13935 D77 3.14028 0.00000 -0.00001 0.00000 -0.00002 3.14026 D78 0.00067 0.00000 0.00000 -0.00001 -0.00002 0.00065 D79 -0.00077 0.00000 0.00002 -0.00004 -0.00001 -0.00078 D80 -3.13912 0.00000 0.00001 -0.00005 -0.00004 -3.13916 D81 3.13885 0.00000 0.00001 -0.00003 -0.00002 3.13883 D82 0.00050 0.00000 0.00000 -0.00004 -0.00004 0.00046 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.006922 0.001800 NO RMS Displacement 0.001495 0.001200 NO Predicted change in Energy=-1.378707D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012684 -0.020442 0.021528 2 6 0 -0.036906 -0.004518 1.358803 3 6 0 1.144364 0.000187 2.292017 4 1 0 2.062890 -0.011765 1.684863 5 6 0 1.143449 -1.242303 3.209393 6 1 0 1.178239 -2.165141 2.617393 7 1 0 2.002543 -1.240701 3.889230 8 1 0 0.234589 -1.284315 3.822969 9 14 0 1.222870 1.649885 3.281368 10 6 0 -0.356010 1.880120 4.304385 11 1 0 -0.306103 2.795305 4.906063 12 1 0 -1.230020 1.965910 3.648008 13 1 0 -0.540793 1.043274 4.987979 14 6 0 1.402570 3.088740 2.064738 15 1 0 1.401034 4.051288 2.589377 16 1 0 2.336318 3.025915 1.493273 17 1 0 0.577326 3.091865 1.343812 18 6 0 2.730524 1.612596 4.431342 19 6 0 4.033375 1.744055 3.912677 20 6 0 5.157240 1.703066 4.738469 21 6 0 5.005166 1.529480 6.115661 22 6 0 3.725758 1.397144 6.656347 23 6 0 2.606497 1.438252 5.821940 24 1 0 1.619826 1.335094 6.267620 25 1 0 3.598214 1.263723 7.727896 26 1 0 5.878319 1.499162 6.762519 27 1 0 6.150543 1.809173 4.309108 28 1 0 4.178923 1.885490 2.843148 29 6 0 -1.181529 -0.035146 -0.890513 30 1 0 -1.191922 0.840229 -1.554742 31 1 0 -1.176088 -0.920209 -1.541670 32 1 0 -2.119534 -0.039123 -0.324473 33 1 0 0.989239 -0.021779 -0.467464 34 1 0 -1.019722 -0.023880 1.838349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338288 0.000000 3 C 2.536975 1.505426 0.000000 4 H 2.640095 2.124973 1.101122 0.000000 5 C 3.596395 2.519928 1.544461 2.164206 0.000000 6 H 3.563252 2.780093 2.189900 2.507838 1.096953 7 H 4.517487 3.477149 2.197127 2.524512 1.095547 8 H 4.012177 2.789929 2.195780 3.087648 1.097391 9 Si 3.857603 2.832021 1.925223 2.452661 2.894173 10 C 4.700099 3.511430 3.136063 4.036360 3.632755 11 H 5.647011 4.527088 4.092648 4.885478 4.613259 12 H 4.317553 3.247548 3.367563 4.313746 4.014769 13 H 5.109154 3.810865 3.346042 4.336225 3.350209 14 C 3.971586 3.484060 3.107649 3.192719 4.487238 15 H 5.010025 4.475662 4.070101 4.214807 5.335998 16 H 4.104339 3.851467 3.348698 3.055973 4.752440 17 H 3.428369 3.156754 3.283154 3.457707 4.752463 18 C 5.431383 4.440070 3.113275 3.259974 3.487465 19 C 5.866893 5.113410 3.743528 3.453819 4.214808 20 C 7.189330 6.427841 4.998810 4.673346 5.208050 21 C 8.029047 7.099531 5.644891 5.537545 5.571537 22 C 7.734163 6.647275 5.259511 5.428242 5.051384 23 C 6.519235 5.384121 4.082428 4.417405 4.018866 24 H 6.590451 5.351244 4.220600 4.797082 4.027736 25 H 8.596116 7.442304 6.096449 6.364145 5.720394 26 H 9.063985 8.151754 6.681516 6.528629 6.523751 27 H 7.707408 7.090719 5.692356 5.187618 5.965891 28 H 5.380675 4.852693 3.614784 3.069006 4.373937 29 C 1.502724 2.523989 3.942020 4.142386 4.865386 30 H 2.162512 3.245982 4.578368 4.670625 5.699814 31 H 2.160173 3.247918 4.574798 4.661198 5.296848 32 H 2.160190 2.678050 4.183371 4.640135 4.958116 33 H 1.092142 2.094879 2.763924 2.405273 3.877207 34 H 2.089668 1.093740 2.211257 3.086455 2.836128 6 7 8 9 10 6 H 0.000000 7 H 1.775285 0.000000 8 H 1.766280 1.769733 0.000000 9 Si 3.872632 3.054975 3.143176 0.000000 10 C 4.643705 3.933783 3.254876 1.895371 0.000000 11 H 5.661034 4.759531 4.255436 2.507863 1.096390 12 H 4.891571 4.559607 3.569265 2.500193 1.096396 13 H 4.343809 3.590592 2.715904 2.528043 1.096247 14 C 5.287629 4.736327 4.855838 1.892825 3.093441 15 H 6.220484 5.482389 5.599197 2.505461 3.277564 16 H 5.436162 4.904695 5.331307 2.516051 4.057564 17 H 5.442354 5.223172 5.041294 2.500032 3.332331 18 C 4.468926 2.994186 3.871938 1.896537 3.100706 19 C 5.011125 3.610207 4.858996 2.882075 4.408928 20 C 5.940913 4.397623 5.830530 4.195860 5.533146 21 C 6.366591 4.652595 5.994355 4.727947 5.669734 22 C 5.957590 4.193403 5.235123 4.209371 4.735591 23 C 5.029263 3.358112 4.127251 2.900641 3.357778 24 H 5.076496 3.526746 3.841420 3.028921 2.838181 25 H 6.612915 4.853212 5.749342 5.055986 5.266523 26 H 7.259473 5.548358 6.945531 5.815010 6.712259 27 H 6.586416 5.165649 6.693617 5.036227 6.506941 28 H 5.046056 3.950188 5.154171 2.997632 4.764542 29 C 4.734003 5.868358 5.077669 5.101476 5.597918 30 H 5.661856 6.646180 5.955534 5.465778 6.009117 31 H 4.938675 6.300880 5.558951 5.968424 6.533814 32 H 4.904063 6.015863 4.928861 5.198702 5.312234 33 H 3.761125 4.636090 4.535560 4.111300 5.310127 34 H 3.165902 3.849786 2.664715 3.148493 3.185445 11 12 13 14 15 11 H 0.000000 12 H 1.767547 0.000000 13 H 1.769577 1.766865 0.000000 14 C 3.328482 3.270783 4.062748 0.000000 15 H 3.139879 3.520220 4.309540 1.096243 0.000000 16 H 4.322349 4.299449 4.941822 1.096542 1.768500 17 H 3.682122 3.137450 4.327455 1.095797 1.774942 18 C 3.293215 4.052697 3.366822 3.089219 3.332806 19 C 4.574167 5.274713 4.750829 3.484851 3.742147 20 C 5.573974 6.485005 5.741530 4.813157 4.923599 21 C 5.592407 6.719921 5.680293 5.640919 5.637727 22 C 4.612401 5.825232 4.594794 5.416786 5.384150 23 C 3.341207 4.441089 3.279777 4.276695 4.327883 24 H 2.774032 3.921979 2.528026 4.559242 4.577669 25 H 5.054916 6.360063 4.968614 6.342153 6.245199 26 H 6.585856 7.774736 6.675465 6.680437 6.631331 27 H 6.558741 7.411770 6.769154 5.405343 5.526517 28 H 5.019844 5.469089 5.252175 3.124399 3.531537 29 C 6.509847 4.960318 6.010840 5.016945 5.956359 30 H 6.808010 5.323271 6.578175 4.988770 5.848764 31 H 7.492341 5.938464 6.848006 5.977234 6.958656 32 H 6.219407 4.537841 5.646782 5.281768 6.133220 33 H 6.203923 5.080662 5.765170 4.032148 5.109181 34 H 4.227046 2.697843 3.359815 3.950588 4.799072 16 17 18 19 20 16 H 0.000000 17 H 1.766562 0.000000 18 C 3.284070 4.044421 0.000000 19 C 3.221286 4.512198 1.408444 0.000000 20 C 4.498758 5.867544 2.447746 1.395237 0.000000 21 C 5.543333 6.694577 2.831578 2.417346 1.396395 22 C 5.589344 6.403728 2.446948 2.782571 2.412672 23 C 4.618553 5.187061 1.406962 2.403077 2.783941 24 H 5.115332 5.330754 2.163926 3.396795 3.871305 25 H 6.600624 7.295506 3.426641 3.869881 3.400038 26 H 6.530062 7.745943 3.918657 3.403733 2.158312 27 H 4.894661 6.441974 3.427843 2.154948 1.087317 28 H 2.553023 4.083486 2.166723 1.088614 2.140706 29 C 5.237153 4.226580 6.807448 7.309679 8.653717 30 H 5.149378 4.074521 7.198287 7.616646 8.981139 31 H 6.092599 5.243778 7.573215 7.999169 9.296922 32 H 5.705548 4.456379 6.990638 7.680589 9.034381 33 H 3.866206 3.625628 5.449913 5.618769 6.888328 34 H 4.547893 3.535957 4.844172 5.741272 7.039026 21 22 23 24 25 21 C 0.000000 22 C 1.395256 0.000000 23 C 2.418306 1.396663 0.000000 24 H 3.394319 2.142407 1.087562 0.000000 25 H 2.156256 1.087330 2.155605 2.459984 0.000000 26 H 1.087079 2.157592 3.404882 4.290292 2.487220 27 H 2.157255 3.399835 3.871240 4.958620 4.301163 28 H 3.393930 3.870959 3.397903 4.310327 4.958284 29 C 9.476800 9.115263 7.847106 7.807946 9.940321 30 H 9.885042 9.587268 8.318717 8.327074 10.454287 31 H 10.141184 9.828820 8.607732 8.595844 10.653093 32 H 9.731249 9.217491 7.892807 7.702401 9.961461 33 H 7.865851 7.762123 6.656111 6.899282 8.696160 34 H 7.550337 6.910281 5.581782 5.332210 7.594078 26 27 28 29 30 26 H 0.000000 27 H 2.487858 0.000000 28 H 4.289367 2.458078 0.000000 29 C 10.524470 9.175884 6.809076 0.000000 30 H 10.936149 9.446448 7.019971 1.098903 0.000000 31 H 11.161433 9.765278 7.468248 1.098805 1.760557 32 H 10.796177 9.658180 7.308113 1.095569 1.774059 33 H 8.859403 7.266848 4.977139 2.211647 2.585091 34 H 8.611044 7.802398 5.628607 2.733679 3.505625 31 32 33 34 31 H 0.000000 32 H 1.774253 0.000000 33 H 2.578708 3.112108 0.000000 34 H 3.500341 2.426442 3.058219 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2154452 0.2947802 0.2926633 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7203077940 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000095 -0.000001 -0.000019 Rot= 1.000000 0.000000 0.000004 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943747850 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006219 0.001127585 -0.000009995 2 6 -0.000011137 -0.001972848 0.000019345 3 6 0.000010279 0.002013783 -0.000026494 4 1 -0.000007187 -0.001158760 0.000012356 5 6 -0.000000648 -0.000001841 -0.000000417 6 1 -0.000002143 0.000000967 -0.000004593 7 1 -0.000001490 -0.000000866 -0.000003932 8 1 -0.000000892 0.000000357 -0.000003513 9 14 0.000000780 0.000002035 0.000001003 10 6 -0.000000251 -0.000002985 0.000000884 11 1 0.000001234 -0.000002060 0.000004218 12 1 0.000000984 0.000002839 0.000001627 13 1 0.000000315 -0.000002211 -0.000000705 14 6 -0.000001295 0.000001588 0.000002458 15 1 0.000005018 0.000000450 0.000004524 16 1 0.000000034 -0.000001342 0.000000798 17 1 0.000000114 0.000005102 0.000004563 18 6 -0.000000330 -0.000002915 0.000001583 19 6 0.000002100 -0.000001545 0.000000814 20 6 0.000000402 -0.000004716 -0.000000716 21 6 0.000000294 -0.000006064 0.000000626 22 6 0.000001635 -0.000006518 0.000000154 23 6 -0.000000019 -0.000002236 0.000000634 24 1 0.000000532 -0.000003702 0.000000869 25 1 0.000000889 -0.000007498 -0.000000092 26 1 0.000001048 -0.000007246 -0.000000289 27 1 0.000000819 -0.000004823 0.000000359 28 1 0.000000581 -0.000001267 0.000000014 29 6 0.000000007 0.000007493 -0.000001035 30 1 -0.000001599 0.000008100 0.000000302 31 1 -0.000001758 0.000007621 -0.000001972 32 1 -0.000002008 0.000006434 -0.000000509 33 1 -0.000001820 0.000004326 -0.000002933 34 1 -0.000000706 0.000002760 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013783 RMS 0.000321822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900224 RMS 0.000108291 Search for a local minimum. Step number 11 out of a maximum of 186 on scan point 1 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.77D-08 DEPred=-1.38D-08 R= 2.01D+00 Trust test= 2.01D+00 RLast= 6.24D-03 DXMaxT set to 3.26D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00231 0.00236 0.00394 0.00470 Eigenvalues --- 0.00844 0.01232 0.01506 0.01606 0.02009 Eigenvalues --- 0.02070 0.02097 0.02135 0.02141 0.02144 Eigenvalues --- 0.02147 0.02150 0.02939 0.03624 0.04160 Eigenvalues --- 0.04888 0.05051 0.05347 0.05397 0.05452 Eigenvalues --- 0.05646 0.05740 0.05749 0.05821 0.05870 Eigenvalues --- 0.07082 0.07160 0.13913 0.14432 0.15008 Eigenvalues --- 0.15718 0.15929 0.15972 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16023 Eigenvalues --- 0.16037 0.16126 0.16595 0.17227 0.17875 Eigenvalues --- 0.18222 0.19237 0.19823 0.19871 0.19977 Eigenvalues --- 0.21886 0.21999 0.22001 0.23474 0.24252 Eigenvalues --- 0.28094 0.31708 0.33397 0.33784 0.33813 Eigenvalues --- 0.33948 0.34027 0.34045 0.34063 0.34081 Eigenvalues --- 0.34093 0.34100 0.34117 0.34150 0.34223 Eigenvalues --- 0.34423 0.34614 0.34942 0.35115 0.35124 Eigenvalues --- 0.35125 0.35152 0.35417 0.41349 0.41484 Eigenvalues --- 0.44799 0.45535 0.46250 0.46364 0.57761 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.60594013D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.85350 -0.75955 -0.20619 0.12609 -0.01384 Iteration 1 RMS(Cart)= 0.00032093 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52900 0.00000 -0.00001 0.00000 -0.00001 2.52899 R2 2.83974 0.00000 -0.00001 0.00000 -0.00001 2.83973 R3 2.06385 0.00000 0.00001 -0.00001 0.00000 2.06385 R4 2.84484 0.00000 0.00001 0.00000 0.00001 2.84485 R5 2.06687 0.00000 0.00001 -0.00001 0.00000 2.06687 R6 2.08082 0.00000 0.00000 -0.00001 0.00000 2.08082 R7 2.91861 0.00000 0.00003 -0.00001 0.00002 2.91863 R8 3.63814 0.00000 -0.00006 0.00002 -0.00003 3.63811 R9 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R11 2.07377 0.00000 0.00000 -0.00001 0.00000 2.07377 R12 3.58173 0.00000 0.00000 0.00000 0.00000 3.58173 R13 3.57692 0.00000 0.00001 -0.00001 0.00001 3.57693 R14 3.58393 0.00000 0.00000 -0.00001 0.00000 3.58393 R15 2.07188 0.00000 0.00000 0.00000 0.00000 2.07187 R16 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R17 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R18 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R19 2.07216 0.00000 0.00000 0.00000 0.00001 2.07217 R20 2.07076 0.00000 0.00000 0.00000 0.00000 2.07075 R21 2.66157 0.00000 0.00001 0.00000 0.00001 2.66158 R22 2.65877 0.00000 -0.00001 0.00000 -0.00001 2.65876 R23 2.63662 0.00000 0.00000 0.00000 0.00000 2.63661 R24 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R25 2.63880 0.00000 0.00000 0.00000 0.00000 2.63881 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63665 0.00000 0.00000 0.00000 0.00000 2.63665 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63931 0.00000 0.00000 0.00000 0.00000 2.63931 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R33 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R34 2.07032 0.00000 0.00000 0.00000 0.00000 2.07033 A1 2.18601 0.00000 0.00004 -0.00002 0.00002 2.18603 A2 2.07207 0.00000 -0.00002 0.00002 0.00000 2.07207 A3 2.02510 0.00000 -0.00002 0.00000 -0.00002 2.02508 A4 2.20234 0.00000 0.00000 0.00000 0.00000 2.20234 A5 2.06145 0.00001 0.00002 0.00000 0.00002 2.06146 A6 2.01901 0.00000 -0.00002 0.00001 -0.00001 2.01900 A7 1.88884 0.00001 -0.00001 0.00000 -0.00001 1.88883 A8 1.94467 -0.00010 -0.00004 0.00001 -0.00002 1.94465 A9 1.93182 0.00011 0.00001 -0.00001 0.00000 1.93182 A10 1.89576 -0.00031 -0.00001 -0.00001 -0.00002 1.89575 A11 1.83241 0.00032 0.00004 0.00000 0.00004 1.83245 A12 1.96507 -0.00001 0.00001 0.00000 0.00001 1.96508 A13 1.93501 0.00000 -0.00002 0.00001 -0.00001 1.93500 A14 1.94652 0.00000 0.00001 -0.00001 0.00000 1.94652 A15 1.94271 0.00000 0.00001 -0.00001 0.00000 1.94270 A16 1.88731 0.00000 0.00000 0.00001 0.00001 1.88732 A17 1.87109 0.00000 0.00000 0.00000 0.00001 1.87110 A18 1.87816 0.00000 0.00000 0.00000 0.00000 1.87816 A19 1.92569 0.00000 -0.00002 -0.00001 -0.00002 1.92566 A20 1.90174 0.00000 -0.00002 0.00000 -0.00002 1.90173 A21 1.90410 0.00000 0.00004 0.00001 0.00005 1.90415 A22 1.91099 0.00000 0.00004 0.00001 0.00005 1.91104 A23 1.91487 0.00000 0.00002 -0.00001 0.00001 1.91487 A24 1.90627 0.00000 -0.00007 0.00000 -0.00007 1.90620 A25 1.93872 0.00000 0.00003 0.00001 0.00004 1.93876 A26 1.92883 0.00000 -0.00004 0.00001 -0.00004 1.92879 A27 1.96520 0.00000 0.00000 -0.00001 -0.00001 1.96519 A28 1.87497 0.00000 0.00000 0.00000 -0.00001 1.87497 A29 1.87829 0.00000 0.00000 0.00000 0.00000 1.87829 A30 1.87410 0.00000 0.00000 0.00000 0.00000 1.87411 A31 1.93876 0.00000 0.00003 0.00000 0.00002 1.93878 A32 1.95225 0.00000 -0.00007 -0.00001 -0.00008 1.95216 A33 1.93215 0.00000 0.00005 0.00000 0.00006 1.93221 A34 1.87644 0.00000 0.00000 0.00000 0.00000 1.87644 A35 1.88735 0.00000 0.00001 0.00000 0.00001 1.88737 A36 1.87401 0.00000 -0.00001 0.00000 -0.00001 1.87400 A37 2.10624 0.00000 -0.00005 0.00001 -0.00004 2.10620 A38 2.13136 0.00000 0.00005 -0.00002 0.00004 2.13139 A39 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 A40 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A41 2.09163 0.00000 0.00001 0.00000 0.00001 2.09163 A42 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A43 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A45 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A46 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09501 A50 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A51 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A52 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A53 2.09066 0.00000 -0.00001 0.00001 -0.00001 2.09065 A54 2.07079 0.00000 0.00001 0.00000 0.00001 2.07080 A55 1.94612 0.00000 -0.00001 0.00000 0.00000 1.94612 A56 1.94294 0.00000 -0.00001 0.00000 -0.00001 1.94293 A57 1.94643 0.00000 0.00003 -0.00001 0.00001 1.94645 A58 1.85822 0.00000 0.00000 0.00000 0.00000 1.85822 A59 1.88293 0.00000 -0.00001 0.00001 0.00000 1.88293 A60 1.88335 0.00000 -0.00001 0.00000 0.00000 1.88335 D1 3.13319 0.00023 -0.00003 0.00001 -0.00002 3.13317 D2 0.02286 -0.00023 -0.00004 0.00002 -0.00001 0.02284 D3 -0.00996 0.00023 -0.00005 0.00004 -0.00001 -0.00996 D4 -3.12029 -0.00023 -0.00006 0.00006 0.00000 -3.12029 D5 2.09850 0.00000 0.00011 -0.00003 0.00008 2.09858 D6 -2.11224 0.00000 0.00011 -0.00003 0.00008 -2.11216 D7 -0.00770 0.00000 0.00011 -0.00004 0.00007 -0.00762 D8 -1.04158 0.00000 0.00014 -0.00007 0.00007 -1.04151 D9 1.03087 0.00000 0.00013 -0.00006 0.00006 1.03093 D10 3.13541 0.00000 0.00013 -0.00007 0.00006 3.13547 D11 0.00000 -0.00090 0.00000 0.00000 0.00000 0.00000 D12 -2.08317 -0.00046 0.00004 0.00000 0.00004 -2.08313 D13 1.99914 -0.00046 0.00005 0.00000 0.00004 1.99918 D14 3.11100 -0.00045 0.00001 -0.00001 -0.00001 3.11099 D15 1.02783 -0.00001 0.00005 -0.00001 0.00004 1.02786 D16 -1.17305 -0.00001 0.00005 -0.00002 0.00004 -1.17301 D17 1.03726 -0.00010 0.00000 -0.00004 -0.00004 1.03722 D18 3.14146 -0.00010 -0.00001 -0.00003 -0.00004 3.14142 D19 -1.04390 -0.00010 0.00000 -0.00004 -0.00004 -1.04394 D20 -1.04178 0.00015 0.00004 -0.00004 0.00000 -1.04179 D21 1.06241 0.00015 0.00003 -0.00003 0.00000 1.06241 D22 -3.12295 0.00015 0.00004 -0.00004 0.00000 -3.12295 D23 -3.06349 -0.00004 0.00000 -0.00004 -0.00005 -3.06353 D24 -0.95929 -0.00004 -0.00001 -0.00003 -0.00004 -0.95933 D25 1.13853 -0.00004 0.00000 -0.00004 -0.00005 1.13849 D26 1.04350 -0.00010 -0.00004 -0.00003 -0.00007 1.04343 D27 -1.05505 -0.00010 -0.00007 -0.00004 -0.00011 -1.05516 D28 -3.13488 -0.00010 -0.00001 -0.00004 -0.00005 -3.13492 D29 3.07785 0.00014 -0.00002 -0.00003 -0.00006 3.07779 D30 0.97930 0.00014 -0.00005 -0.00004 -0.00010 0.97921 D31 -1.10053 0.00014 0.00001 -0.00005 -0.00003 -1.10056 D32 -1.14594 -0.00004 -0.00001 -0.00004 -0.00005 -1.14599 D33 3.03870 -0.00004 -0.00004 -0.00005 -0.00009 3.03861 D34 0.95887 -0.00004 0.00002 -0.00005 -0.00003 0.95884 D35 3.09935 0.00000 -0.00015 -0.00018 -0.00033 3.09902 D36 -1.10444 0.00000 -0.00016 -0.00018 -0.00033 -1.10477 D37 0.99128 0.00000 -0.00018 -0.00017 -0.00035 0.99092 D38 -1.09086 0.00000 -0.00015 -0.00018 -0.00033 -1.09119 D39 0.98853 0.00000 -0.00016 -0.00017 -0.00033 0.98820 D40 3.08425 0.00000 -0.00019 -0.00017 -0.00036 3.08389 D41 1.00100 0.00000 -0.00020 -0.00018 -0.00038 1.00062 D42 3.08039 0.00000 -0.00021 -0.00017 -0.00038 3.08001 D43 -1.10707 0.00000 -0.00023 -0.00017 -0.00040 -1.10748 D44 3.09276 0.00000 0.00043 0.00028 0.00072 3.09348 D45 -1.09360 0.00000 0.00040 0.00028 0.00068 -1.09292 D46 0.99563 0.00000 0.00037 0.00028 0.00065 0.99628 D47 0.98518 0.00000 0.00044 0.00029 0.00073 0.98591 D48 3.08200 0.00000 0.00040 0.00028 0.00069 3.08269 D49 -1.11196 0.00000 0.00038 0.00028 0.00066 -1.11130 D50 -1.11194 0.00000 0.00044 0.00029 0.00073 -1.11122 D51 0.98488 0.00000 0.00040 0.00029 0.00069 0.98557 D52 3.07411 0.00000 0.00037 0.00029 0.00066 3.07476 D53 1.27299 0.00000 -0.00034 0.00002 -0.00032 1.27266 D54 -1.85472 0.00000 -0.00041 -0.00002 -0.00042 -1.85514 D55 -2.89877 0.00000 -0.00033 0.00001 -0.00032 -2.89909 D56 0.25671 0.00000 -0.00039 -0.00003 -0.00042 0.25630 D57 -0.80403 0.00000 -0.00030 0.00001 -0.00029 -0.80432 D58 2.35146 0.00000 -0.00037 -0.00002 -0.00039 2.35106 D59 -3.12773 0.00000 -0.00010 0.00003 -0.00007 -3.12780 D60 0.01815 0.00000 -0.00010 0.00000 -0.00009 0.01806 D61 0.00064 0.00000 -0.00004 0.00006 0.00002 0.00066 D62 -3.13667 0.00000 -0.00003 0.00003 0.00000 -3.13666 D63 3.12849 0.00000 0.00012 -0.00004 0.00007 3.12857 D64 -0.01635 0.00000 0.00010 0.00000 0.00010 -0.01625 D65 0.00033 0.00000 0.00005 -0.00007 -0.00002 0.00031 D66 3.13867 0.00000 0.00004 -0.00003 0.00001 3.13868 D67 -0.00116 0.00000 0.00001 -0.00003 -0.00002 -0.00118 D68 -3.13973 0.00000 0.00002 -0.00004 -0.00002 -3.13975 D69 3.13620 0.00000 0.00001 0.00000 0.00000 3.13620 D70 -0.00237 0.00000 0.00001 -0.00001 0.00000 -0.00237 D71 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D72 -3.13931 0.00000 0.00001 0.00000 0.00001 -3.13930 D73 3.13926 0.00000 0.00000 0.00001 0.00002 3.13928 D74 -0.00074 0.00000 0.00001 0.00000 0.00002 -0.00072 D75 0.00026 0.00000 0.00001 -0.00002 -0.00001 0.00025 D76 -3.13935 0.00000 0.00000 0.00000 -0.00001 -3.13936 D77 3.14026 0.00000 0.00000 -0.00001 -0.00001 3.14025 D78 0.00065 0.00000 -0.00001 0.00001 -0.00001 0.00064 D79 -0.00078 0.00000 -0.00004 0.00005 0.00002 -0.00076 D80 -3.13916 0.00000 -0.00002 0.00002 -0.00001 -3.13917 D81 3.13883 0.00000 -0.00002 0.00004 0.00001 3.13885 D82 0.00046 0.00000 -0.00001 0.00000 -0.00002 0.00044 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001518 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-7.573131D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5027 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5054 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5445 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9252 -DE/DX = 0.0 ! ! R9 R(5,6) 1.097 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0974 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8954 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8928 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8965 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0964 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0962 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0958 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4084 -DE/DX = 0.0 ! ! R22 R(18,23) 1.407 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0886 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3953 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3967 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.2493 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.721 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0297 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.1848 -DE/DX = 0.0 ! ! A5 A(1,2,34) 118.1123 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.6808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2226 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.4216 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 110.6853 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 108.6193 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 104.9895 -DE/DX = 0.0003 ! ! A12 A(5,3,9) 112.59 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8679 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5277 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3088 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1348 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2058 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6105 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.3338 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9618 -DE/DX = 0.0 ! ! A21 A(3,9,18) 109.097 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4918 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7138 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2211 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0805 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.5138 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5976 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4281 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6182 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3781 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0825 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8554 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7042 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5124 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1375 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3729 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6788 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1178 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1988 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6288 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8414 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5294 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9772 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9518 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0708 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5934 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1889 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2176 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0356 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0722 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8921 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5662 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7858 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6477 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5046 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3222 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5224 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4682 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.884 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9082 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.5185 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) 1.3097 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) -0.5704 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) -178.7792 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 120.2351 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.0224 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.4412 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6782 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.0643 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.6456 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0 -DE/DX = -0.0009 ! ! D12 D(1,2,3,5) -119.3567 -DE/DX = -0.0005 ! ! D13 D(1,2,3,9) 114.5424 -DE/DX = -0.0005 ! ! D14 D(34,2,3,4) 178.2469 -DE/DX = -0.0004 ! ! D15 D(34,2,3,5) 58.8902 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -67.2107 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.4308 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 179.9923 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -59.8112 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -59.6898 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 60.8717 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) -178.9318 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -175.5248 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.9632 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.2332 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 59.788 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -60.4498 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -179.6153 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 176.3476 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 56.1099 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -63.0556 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -65.6576 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 174.1047 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 54.9392 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 177.5796 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -63.2799 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 56.796 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -62.5018 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 56.6387 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 176.7146 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 57.3529 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 176.4935 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -63.4307 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.2022 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.6587 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.0453 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.4466 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.5857 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.7104 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.7097 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.4294 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.1333 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 72.9367 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -106.2674 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -166.0873 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 14.7086 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -46.0674 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 134.7285 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2056 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.0402 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0366 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7177 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.2495 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.9369 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0191 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8327 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0664 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8934 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.691 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1361 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0396 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8693 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8665 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0424 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0148 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8716 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9237 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0372 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0448 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8605 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8419 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00613378 RMS(Int)= 0.00512656 Iteration 2 RMS(Cart)= 0.00014282 RMS(Int)= 0.00512641 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00512641 Iteration 1 RMS(Cart)= 0.00368860 RMS(Int)= 0.00311375 Iteration 2 RMS(Cart)= 0.00222852 RMS(Int)= 0.00346510 Iteration 3 RMS(Cart)= 0.00134956 RMS(Int)= 0.00395833 Iteration 4 RMS(Cart)= 0.00081834 RMS(Int)= 0.00432732 Iteration 5 RMS(Cart)= 0.00049660 RMS(Int)= 0.00457059 Iteration 6 RMS(Cart)= 0.00030148 RMS(Int)= 0.00472427 Iteration 7 RMS(Cart)= 0.00018308 RMS(Int)= 0.00481957 Iteration 8 RMS(Cart)= 0.00011119 RMS(Int)= 0.00487815 Iteration 9 RMS(Cart)= 0.00006754 RMS(Int)= 0.00491397 Iteration 10 RMS(Cart)= 0.00004103 RMS(Int)= 0.00493582 Iteration 11 RMS(Cart)= 0.00002492 RMS(Int)= 0.00494912 Iteration 12 RMS(Cart)= 0.00001514 RMS(Int)= 0.00495721 Iteration 13 RMS(Cart)= 0.00000920 RMS(Int)= 0.00496214 Iteration 14 RMS(Cart)= 0.00000559 RMS(Int)= 0.00496513 Iteration 15 RMS(Cart)= 0.00000339 RMS(Int)= 0.00496694 Iteration 16 RMS(Cart)= 0.00000206 RMS(Int)= 0.00496805 Iteration 17 RMS(Cart)= 0.00000125 RMS(Int)= 0.00496872 Iteration 18 RMS(Cart)= 0.00000076 RMS(Int)= 0.00496913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015126 -0.030683 0.019173 2 6 0 -0.036511 0.022581 1.355446 3 6 0 1.142744 0.005338 2.291087 4 1 0 2.062088 0.032336 1.685543 5 6 0 1.137542 -1.240713 3.203623 6 1 0 1.176355 -2.161215 2.608244 7 1 0 1.992774 -1.241138 3.888317 8 1 0 0.225252 -1.285747 3.811873 9 14 0 1.221848 1.652261 3.284971 10 6 0 -0.355781 1.878876 4.310724 11 1 0 -0.305399 2.792195 4.915189 12 1 0 -1.230636 1.966453 3.655707 13 1 0 -0.539460 1.039844 4.991934 14 6 0 1.399358 3.094597 2.072139 15 1 0 1.398838 4.055649 2.599514 16 1 0 2.332088 3.033323 1.498838 17 1 0 0.572843 3.099830 1.352684 18 6 0 2.731056 1.612500 4.432820 19 6 0 4.033154 1.745660 3.912687 20 6 0 5.158163 1.703001 4.736834 21 6 0 5.008030 1.525992 6.113807 22 6 0 3.729408 1.391914 6.655920 23 6 0 2.608991 1.434716 5.823151 24 1 0 1.622960 1.330137 6.269920 25 1 0 3.603376 1.255821 7.727312 26 1 0 5.882079 1.494375 6.759392 27 1 0 6.150844 1.810467 4.306377 28 1 0 4.177193 1.889758 2.843309 29 6 0 -1.177569 -0.049763 -0.894764 30 1 0 -1.171672 0.807205 -1.582706 31 1 0 -1.186260 -0.952313 -1.521502 32 1 0 -2.116517 -0.022106 -0.330871 33 1 0 0.992378 -0.062149 -0.467500 34 1 0 -1.020809 0.011626 1.832220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338331 0.000000 3 C 2.536615 1.505445 0.000000 4 H 2.640230 2.124424 1.101184 0.000000 5 C 3.586742 2.527859 1.544472 2.186323 0.000000 6 H 3.548367 2.794550 2.189902 2.539206 1.096954 7 H 4.510717 3.482875 2.197133 2.545339 1.095549 8 H 4.000489 2.795403 2.195787 3.103641 1.097392 9 Si 3.867030 2.821771 1.925206 2.426589 2.895346 10 C 4.711836 3.504487 3.136024 4.018379 3.631462 11 H 5.660597 4.518278 4.092627 4.863377 4.612579 12 H 4.331843 3.239719 3.367653 4.297021 4.012301 13 H 5.116830 3.809439 3.345831 4.326123 3.348333 14 C 3.987248 3.465927 3.107621 3.156914 4.488175 15 H 5.027020 4.457978 4.070101 4.178790 5.337103 16 H 4.116535 3.833457 3.348267 3.018888 4.754011 17 H 3.448103 3.137002 3.283484 3.426101 4.752386 18 C 5.436599 4.433678 3.113313 3.239130 3.491566 19 C 5.870213 5.105944 3.743364 3.432310 4.219688 20 C 7.191162 6.422012 4.998732 4.656949 5.213595 21 C 8.030995 7.095748 5.644998 5.524409 5.577141 22 C 7.737318 6.644716 5.259771 5.416000 5.056367 23 C 6.523933 5.380817 4.082704 4.402905 4.023060 24 H 6.596120 5.349355 4.220996 4.784729 4.030766 25 H 8.599189 7.441125 6.096799 6.354169 5.725101 26 H 9.065180 8.148528 6.681637 6.517195 6.529535 27 H 7.708242 7.084342 5.692184 5.171890 5.971513 28 H 5.383924 4.843076 3.614397 3.043699 4.378259 29 C 1.502720 2.524023 3.941642 4.142476 4.855397 30 H 2.162536 3.246068 4.583207 4.662518 5.695207 31 H 2.160187 3.247948 4.569157 4.669736 5.273522 32 H 2.160210 2.678075 4.183085 4.640004 4.956466 33 H 1.092182 2.094976 2.763507 2.405993 3.858398 34 H 2.088562 1.093744 2.211687 3.086453 2.847381 6 7 8 9 10 6 H 0.000000 7 H 1.775294 0.000000 8 H 1.766285 1.769736 0.000000 9 Si 3.873323 3.054524 3.146859 0.000000 10 C 4.644159 3.927929 3.255962 1.895372 0.000000 11 H 5.661613 4.754350 4.257759 2.507896 1.096389 12 H 4.891669 4.553363 3.566624 2.500167 1.096397 13 H 4.344281 3.582326 2.717665 2.528039 1.096248 14 C 5.287788 4.738063 4.857223 1.892829 3.093501 15 H 6.220850 5.483586 5.601574 2.505483 3.277997 16 H 5.435967 4.908743 5.333222 2.515996 4.057596 17 H 5.442357 5.223949 5.040012 2.500079 3.332127 18 C 4.470693 2.997465 3.881297 1.896535 3.100713 19 C 5.012639 3.617279 4.868235 2.882047 4.408960 20 C 5.942883 4.405408 5.841385 4.195838 5.533179 21 C 6.369160 4.658496 6.006641 4.727941 5.669753 22 C 5.960410 4.196247 5.247627 4.209387 4.735594 23 C 5.031778 3.359093 4.138643 2.900664 3.357765 24 H 5.079061 3.524238 3.852069 3.028956 2.838129 25 H 6.615998 4.854558 5.762114 5.056010 5.266517 26 H 7.262176 5.554529 6.958206 5.815005 6.712280 27 H 6.588131 5.174613 6.704008 5.036200 6.506986 28 H 5.046848 3.958060 5.161375 2.997588 4.764585 29 C 4.719137 5.860743 5.064385 5.111191 5.611781 30 H 5.647018 6.643908 5.952590 5.489748 6.045384 31 H 4.908992 6.281386 5.527064 5.973690 6.536067 32 H 4.904813 6.014471 4.923718 5.198317 5.315856 33 H 3.728288 4.622115 4.516493 4.131936 5.330716 34 H 3.186060 3.857283 2.674859 3.135551 3.173620 11 12 13 14 15 11 H 0.000000 12 H 1.767543 0.000000 13 H 1.769578 1.766870 0.000000 14 C 3.328750 3.270667 4.062785 0.000000 15 H 3.140555 3.520570 4.309959 1.096242 0.000000 16 H 4.322722 4.299220 4.941807 1.096546 1.768500 17 H 3.682037 3.137036 4.327228 1.095796 1.774949 18 C 3.293086 4.052676 3.367019 3.089149 3.332385 19 C 4.574198 5.274682 4.750973 3.484843 3.741670 20 C 5.573927 6.484981 5.741755 4.813081 4.922968 21 C 5.592180 6.719911 5.680631 5.640754 5.636992 22 C 4.612006 5.825239 4.595219 5.416577 5.383444 23 C 3.340780 4.441091 3.280181 4.276506 4.327308 24 H 2.773351 3.921991 2.528552 4.559022 4.577174 25 H 5.054404 6.360082 4.969108 6.341907 6.244465 26 H 6.585613 7.774729 6.675826 6.680257 6.630547 27 H 6.558774 7.411744 6.769344 5.405315 5.525919 28 H 5.020031 5.469047 5.252214 3.124533 3.531256 29 C 6.526329 4.977423 6.020601 5.032898 5.975137 30 H 6.849325 5.365473 6.609062 5.019984 5.886499 31 H 7.498550 5.943455 6.841921 5.998096 6.981775 32 H 6.222667 4.542242 5.652177 5.277279 6.129679 33 H 6.229354 5.104690 5.776360 4.071909 5.150538 34 H 4.212847 2.681508 3.357488 3.926764 4.774678 16 17 18 19 20 16 H 0.000000 17 H 1.766557 0.000000 18 C 3.284229 4.044412 0.000000 19 C 3.221548 4.512332 1.408450 0.000000 20 C 4.499008 5.867602 2.447747 1.395236 0.000000 21 C 5.543523 6.694485 2.831574 2.417346 1.396397 22 C 5.589474 6.403529 2.446945 2.782575 2.412676 23 C 4.618647 5.186866 1.406957 2.403082 2.783943 24 H 5.115361 5.330456 2.163918 3.396799 3.871310 25 H 6.600726 7.295230 3.426638 3.869886 3.400043 26 H 6.530254 7.745834 3.918652 3.403732 2.158314 27 H 4.894952 6.442116 3.427847 2.154949 1.087318 28 H 2.553381 4.083818 2.166733 1.088615 2.140705 29 C 5.249042 4.246752 6.813488 7.313465 8.656129 30 H 5.169898 4.112903 7.215700 7.626942 8.989207 31 H 6.114452 5.270223 7.574799 8.003234 9.298880 32 H 5.698559 4.451236 6.990254 7.677971 9.032087 33 H 3.904262 3.672491 5.462654 5.630323 6.895985 34 H 4.525894 3.508089 4.837603 5.733913 7.034004 21 22 23 24 25 21 C 0.000000 22 C 1.395255 0.000000 23 C 2.418305 1.396665 0.000000 24 H 3.394323 2.142414 1.087564 0.000000 25 H 2.156257 1.087330 2.155606 2.459993 0.000000 26 H 1.087079 2.157590 3.404881 4.290297 2.487220 27 H 2.157256 3.399837 3.871243 4.958624 4.301166 28 H 3.393932 3.870964 3.397909 4.310330 4.958290 29 C 9.479699 9.119742 7.853159 7.815355 9.944958 30 H 9.896548 9.604031 8.338698 8.351476 10.472763 31 H 10.139485 9.824939 8.604985 8.591132 10.646926 32 H 9.730861 9.218978 7.894602 7.706016 9.964166 33 H 7.871547 7.768446 6.665308 6.908612 8.701110 34 H 7.547992 6.909258 5.579262 5.331150 7.594947 26 27 28 29 30 26 H 0.000000 27 H 2.487857 0.000000 28 H 4.289367 2.458080 0.000000 29 C 10.526590 9.177035 6.812371 0.000000 30 H 10.946149 9.450242 7.026512 1.098950 0.000000 31 H 11.158893 9.768840 7.476334 1.098850 1.760643 32 H 10.795790 9.654619 7.303522 1.095611 1.774142 33 H 8.863403 7.273677 4.991437 2.211646 2.585067 34 H 8.609612 7.796787 5.618621 2.732176 3.509619 31 32 33 34 31 H 0.000000 32 H 1.774335 0.000000 33 H 2.578716 3.112154 0.000000 34 H 3.493423 2.425011 3.057299 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145852 0.2947121 0.2924120 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.6953877785 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000221 0.003444 -0.000152 Rot= 1.000000 -0.000259 -0.000070 -0.000079 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943343321 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124810 0.001655048 -0.000165075 2 6 -0.000179931 -0.006201593 0.000157169 3 6 -0.000594630 0.007278119 0.000613051 4 1 0.000259039 -0.004722766 0.000167599 5 6 0.000949387 0.000158963 -0.001726780 6 1 -0.000014137 -0.000114109 0.000032936 7 1 0.000005772 0.000063292 -0.000058189 8 1 0.000003918 0.000301687 -0.000258542 9 14 -0.000683657 -0.000106896 0.001040816 10 6 0.000052780 0.000283352 0.000136704 11 1 -0.000094668 0.000005268 0.000056639 12 1 0.000001202 0.000011889 0.000008745 13 1 0.000023117 -0.000015454 -0.000003689 14 6 0.000022002 -0.000086471 -0.000091033 15 1 0.000022472 -0.000037763 0.000032118 16 1 0.000007939 0.000040697 -0.000035952 17 1 0.000016731 0.000011405 0.000003980 18 6 0.000027229 0.000078509 -0.000027450 19 6 0.000002267 -0.000020108 0.000045836 20 6 0.000014125 -0.000014611 -0.000003780 21 6 0.000007558 -0.000004451 -0.000001054 22 6 -0.000001700 -0.000013241 -0.000005256 23 6 0.000010280 -0.000019291 0.000008797 24 1 -0.000004296 0.000006651 -0.000003747 25 1 0.000001680 -0.000007018 0.000002367 26 1 0.000002202 -0.000005330 -0.000000878 27 1 0.000004250 -0.000004510 0.000001726 28 1 0.000017710 0.000013901 -0.000001329 29 6 -0.000019669 0.000333927 -0.000021722 30 1 -0.000068372 -0.000029623 -0.000019843 31 1 0.000080627 0.000021990 0.000061504 32 1 0.000020970 0.000007699 -0.000015574 33 1 -0.000007235 0.000164256 0.000003803 34 1 -0.000009772 0.000966585 0.000066105 ------------------------------------------------------------------- Cartesian Forces: Max 0.007278119 RMS 0.001103890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002738235 RMS 0.000413999 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00107 0.00231 0.00236 0.00394 0.00470 Eigenvalues --- 0.00844 0.01235 0.01506 0.01606 0.02009 Eigenvalues --- 0.02070 0.02097 0.02136 0.02141 0.02144 Eigenvalues --- 0.02147 0.02150 0.02939 0.03603 0.04062 Eigenvalues --- 0.05017 0.05061 0.05346 0.05392 0.05452 Eigenvalues --- 0.05646 0.05740 0.05749 0.05821 0.05870 Eigenvalues --- 0.07082 0.07161 0.13915 0.14433 0.15008 Eigenvalues --- 0.15718 0.15929 0.15972 0.15984 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16021 Eigenvalues --- 0.16037 0.16124 0.16599 0.17223 0.17838 Eigenvalues --- 0.18228 0.19233 0.19823 0.19871 0.19977 Eigenvalues --- 0.21889 0.21999 0.22001 0.23474 0.24252 Eigenvalues --- 0.28094 0.31708 0.33397 0.33784 0.33813 Eigenvalues --- 0.33948 0.34027 0.34045 0.34063 0.34081 Eigenvalues --- 0.34093 0.34100 0.34117 0.34150 0.34223 Eigenvalues --- 0.34423 0.34614 0.34942 0.35115 0.35124 Eigenvalues --- 0.35125 0.35152 0.35417 0.41349 0.41484 Eigenvalues --- 0.44799 0.45535 0.46250 0.46364 0.57761 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.63494313D-04 EMin= 1.06801454D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01561012 RMS(Int)= 0.00019778 Iteration 2 RMS(Cart)= 0.00030319 RMS(Int)= 0.00002931 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002931 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52908 0.00007 0.00000 0.00016 0.00016 2.52924 R2 2.83973 -0.00002 0.00000 -0.00032 -0.00032 2.83941 R3 2.06393 -0.00001 0.00000 -0.00019 -0.00019 2.06373 R4 2.84488 -0.00004 0.00000 0.00036 0.00036 2.84524 R5 2.06688 0.00003 0.00000 -0.00017 -0.00017 2.06671 R6 2.08094 0.00001 0.00000 0.00000 0.00000 2.08094 R7 2.91863 -0.00152 0.00000 -0.00506 -0.00506 2.91357 R8 3.63811 0.00071 0.00000 0.00240 0.00240 3.64051 R9 2.07294 0.00008 0.00000 0.00018 0.00018 2.07312 R10 2.07029 -0.00003 0.00000 -0.00004 -0.00004 2.07024 R11 2.07377 -0.00016 0.00000 -0.00040 -0.00040 2.07337 R12 3.58173 0.00016 0.00000 0.00070 0.00070 3.58243 R13 3.57693 0.00001 0.00000 0.00035 0.00035 3.57728 R14 3.58393 0.00006 0.00000 0.00019 0.00019 3.58412 R15 2.07188 0.00003 0.00000 0.00003 0.00003 2.07191 R16 2.07189 0.00000 0.00000 0.00004 0.00004 2.07193 R17 2.07161 0.00001 0.00000 0.00006 0.00006 2.07166 R18 2.07160 -0.00002 0.00000 -0.00010 -0.00010 2.07150 R19 2.07217 0.00002 0.00000 0.00016 0.00016 2.07234 R20 2.07075 -0.00001 0.00000 -0.00005 -0.00005 2.07071 R21 2.66158 0.00002 0.00000 0.00025 0.00025 2.66183 R22 2.65876 0.00001 0.00000 -0.00025 -0.00025 2.65852 R23 2.63661 0.00001 0.00000 -0.00002 -0.00002 2.63659 R24 2.05718 0.00001 0.00000 0.00000 0.00000 2.05718 R25 2.63881 -0.00001 0.00000 0.00003 0.00003 2.63884 R26 2.05473 0.00000 0.00000 0.00001 0.00001 2.05475 R27 2.63665 0.00000 0.00000 -0.00001 -0.00001 2.63663 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63931 0.00001 0.00000 0.00003 0.00003 2.63935 R30 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05475 R31 2.05520 0.00000 0.00000 0.00007 0.00007 2.05527 R32 2.07672 -0.00002 0.00000 -0.00013 -0.00013 2.07659 R33 2.07653 -0.00005 0.00000 -0.00014 -0.00014 2.07639 R34 2.07041 -0.00003 0.00000 -0.00013 -0.00013 2.07028 A1 2.18601 0.00000 0.00000 0.00006 0.00005 2.18606 A2 2.07211 -0.00001 0.00000 -0.00059 -0.00061 2.07151 A3 2.02506 0.00001 0.00000 0.00052 0.00051 2.02556 A4 2.20169 -0.00001 0.00000 -0.00048 -0.00059 2.20110 A5 2.05959 0.00013 0.00000 0.00146 0.00135 2.06094 A6 2.01962 -0.00004 0.00000 0.00078 0.00067 2.02029 A7 1.88802 0.00024 0.00000 0.00043 0.00016 1.88817 A8 1.95391 -0.00065 0.00000 -0.00624 -0.00630 1.94761 A9 1.92116 0.00066 0.00000 0.00782 0.00780 1.92896 A10 1.92570 -0.00180 0.00000 -0.02141 -0.02145 1.90425 A11 1.80145 0.00160 0.00000 0.01884 0.01883 1.82028 A12 1.96631 0.00010 0.00000 0.00214 0.00220 1.96851 A13 1.93500 0.00025 0.00000 0.00188 0.00188 1.93688 A14 1.94652 -0.00004 0.00000 -0.00025 -0.00025 1.94627 A15 1.94270 -0.00055 0.00000 -0.00352 -0.00352 1.93918 A16 1.88732 -0.00002 0.00000 0.00070 0.00069 1.88801 A17 1.87110 0.00013 0.00000 0.00058 0.00059 1.87169 A18 1.87816 0.00025 0.00000 0.00072 0.00071 1.87887 A19 1.92566 0.00029 0.00000 0.00272 0.00272 1.92839 A20 1.90173 -0.00020 0.00000 -0.00179 -0.00179 1.89994 A21 1.90415 -0.00002 0.00000 0.00061 0.00060 1.90475 A22 1.91104 -0.00002 0.00000 0.00059 0.00059 1.91164 A23 1.91487 -0.00012 0.00000 0.00004 0.00004 1.91491 A24 1.90620 0.00007 0.00000 -0.00224 -0.00224 1.90396 A25 1.93876 0.00016 0.00000 0.00184 0.00184 1.94060 A26 1.92879 -0.00001 0.00000 -0.00097 -0.00097 1.92782 A27 1.96519 -0.00007 0.00000 -0.00039 -0.00039 1.96480 A28 1.87497 -0.00006 0.00000 -0.00028 -0.00028 1.87469 A29 1.87829 -0.00004 0.00000 -0.00013 -0.00013 1.87816 A30 1.87411 0.00002 0.00000 -0.00010 -0.00010 1.87400 A31 1.93878 -0.00008 0.00000 -0.00009 -0.00009 1.93869 A32 1.95216 0.00008 0.00000 -0.00078 -0.00078 1.95139 A33 1.93221 0.00002 0.00000 0.00118 0.00118 1.93338 A34 1.87644 -0.00001 0.00000 -0.00029 -0.00029 1.87615 A35 1.88737 0.00002 0.00000 0.00024 0.00024 1.88761 A36 1.87400 -0.00004 0.00000 -0.00028 -0.00028 1.87372 A37 2.10620 0.00005 0.00000 -0.00093 -0.00093 2.10527 A38 2.13139 -0.00002 0.00000 0.00098 0.00098 2.13238 A39 2.04551 -0.00003 0.00000 -0.00004 -0.00004 2.04547 A40 2.12282 0.00002 0.00000 0.00003 0.00003 2.12284 A41 2.09163 0.00001 0.00000 0.00019 0.00019 2.09183 A42 2.06873 -0.00003 0.00000 -0.00022 -0.00022 2.06851 A43 2.09400 0.00000 0.00000 -0.00006 -0.00006 2.09394 A44 2.09356 0.00000 0.00000 0.00006 0.00006 2.09361 A45 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A46 2.08730 -0.00001 0.00000 0.00001 0.00001 2.08732 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09819 0.00001 0.00000 -0.00001 -0.00001 2.09818 A49 2.09501 0.00001 0.00000 0.00001 0.00001 2.09503 A50 2.09566 -0.00001 0.00000 0.00000 0.00000 2.09566 A51 2.09251 0.00000 0.00000 -0.00001 -0.00001 2.09250 A52 2.12173 0.00001 0.00000 0.00005 0.00005 2.12178 A53 2.09065 -0.00001 0.00000 -0.00025 -0.00025 2.09040 A54 2.07080 0.00000 0.00000 0.00020 0.00020 2.07100 A55 1.94611 0.00014 0.00000 0.00054 0.00054 1.94666 A56 1.94292 -0.00016 0.00000 -0.00108 -0.00108 1.94184 A57 1.94642 0.00001 0.00000 0.00010 0.00010 1.94653 A58 1.85824 0.00001 0.00000 0.00011 0.00011 1.85835 A59 1.88295 -0.00004 0.00000 0.00008 0.00008 1.88303 A60 1.88337 0.00005 0.00000 0.00026 0.00026 1.88363 D1 3.11088 0.00078 0.00000 0.02026 0.02026 3.13114 D2 0.04513 -0.00054 0.00000 -0.00930 -0.00930 0.03583 D3 -0.03225 0.00062 0.00000 0.01069 0.01069 -0.02156 D4 -3.09800 -0.00070 0.00000 -0.01887 -0.01886 -3.11686 D5 2.09858 -0.00006 0.00000 -0.00477 -0.00477 2.09381 D6 -2.11216 -0.00006 0.00000 -0.00498 -0.00498 -2.11715 D7 -0.00762 -0.00011 0.00000 -0.00532 -0.00532 -0.01295 D8 -1.04151 0.00009 0.00000 0.00457 0.00458 -1.03694 D9 1.03093 0.00009 0.00000 0.00436 0.00436 1.03529 D10 3.13547 0.00004 0.00000 0.00402 0.00402 3.13949 D11 0.08726 -0.00274 0.00000 0.00000 0.00000 0.08726 D12 -2.03819 -0.00024 0.00000 0.03047 0.03048 -2.00771 D13 2.04370 -0.00039 0.00000 0.02634 0.02636 2.07005 D14 -3.12866 -0.00144 0.00000 0.02899 0.02898 -3.09967 D15 1.02908 0.00106 0.00000 0.05947 0.05947 1.08854 D16 -1.17222 0.00091 0.00000 0.05533 0.05534 -1.11688 D17 1.04744 -0.00065 0.00000 -0.00877 -0.00872 1.03872 D18 -3.13155 -0.00054 0.00000 -0.00677 -0.00672 -3.13826 D19 -1.03373 -0.00062 0.00000 -0.00844 -0.00838 -1.04211 D20 -1.05624 0.00071 0.00000 0.00955 0.00948 -1.04676 D21 1.04796 0.00082 0.00000 0.01155 0.01148 1.05944 D22 -3.13741 0.00074 0.00000 0.00988 0.00981 -3.12759 D23 -3.05930 -0.00020 0.00000 -0.00158 -0.00156 -3.06086 D24 -0.95510 -0.00009 0.00000 0.00042 0.00044 -0.95466 D25 1.14272 -0.00017 0.00000 -0.00124 -0.00123 1.14149 D26 1.05253 -0.00054 0.00000 -0.00387 -0.00390 1.04863 D27 -1.04605 -0.00057 0.00000 -0.00514 -0.00517 -1.05123 D28 -3.12582 -0.00052 0.00000 -0.00174 -0.00176 -3.12759 D29 3.06444 0.00085 0.00000 0.00971 0.00973 3.07418 D30 0.96586 0.00082 0.00000 0.00843 0.00846 0.97432 D31 -1.11391 0.00087 0.00000 0.01184 0.01186 -1.10204 D32 -1.14175 -0.00028 0.00000 -0.00333 -0.00333 -1.14507 D33 3.04286 -0.00030 0.00000 -0.00460 -0.00460 3.03826 D34 0.96309 -0.00025 0.00000 -0.00119 -0.00119 0.96190 D35 3.09902 0.00005 0.00000 -0.00220 -0.00220 3.09682 D36 -1.10477 0.00007 0.00000 -0.00200 -0.00200 -1.10677 D37 0.99092 0.00004 0.00000 -0.00307 -0.00307 0.98785 D38 -1.09119 -0.00003 0.00000 -0.00234 -0.00234 -1.09353 D39 0.98820 -0.00001 0.00000 -0.00214 -0.00214 0.98606 D40 3.08389 -0.00004 0.00000 -0.00321 -0.00321 3.08068 D41 1.00062 -0.00003 0.00000 -0.00470 -0.00470 0.99592 D42 3.08001 -0.00001 0.00000 -0.00450 -0.00450 3.07551 D43 -1.10748 -0.00004 0.00000 -0.00557 -0.00557 -1.11305 D44 3.09348 0.00011 0.00000 0.00962 0.00962 3.10310 D45 -1.09292 0.00010 0.00000 0.00866 0.00866 -1.08426 D46 0.99628 0.00012 0.00000 0.00859 0.00859 1.00486 D47 0.98591 -0.00010 0.00000 0.00703 0.00703 0.99293 D48 3.08269 -0.00012 0.00000 0.00607 0.00607 3.08875 D49 -1.11130 -0.00009 0.00000 0.00599 0.00599 -1.10531 D50 -1.11122 0.00001 0.00000 0.00799 0.00799 -1.10323 D51 0.98557 0.00000 0.00000 0.00703 0.00703 0.99259 D52 3.07476 0.00002 0.00000 0.00695 0.00696 3.08172 D53 1.27266 -0.00016 0.00000 -0.00678 -0.00678 1.26588 D54 -1.85514 -0.00015 0.00000 -0.00789 -0.00789 -1.86303 D55 -2.89909 0.00011 0.00000 -0.00302 -0.00302 -2.90211 D56 0.25630 0.00012 0.00000 -0.00414 -0.00414 0.25216 D57 -0.80432 0.00005 0.00000 -0.00365 -0.00365 -0.80797 D58 2.35106 0.00006 0.00000 -0.00477 -0.00477 2.34630 D59 -3.12780 0.00001 0.00000 -0.00141 -0.00141 -3.12921 D60 0.01806 0.00001 0.00000 -0.00110 -0.00110 0.01696 D61 0.00066 0.00000 0.00000 -0.00034 -0.00034 0.00032 D62 -3.13666 0.00001 0.00000 -0.00003 -0.00003 -3.13669 D63 3.12857 -0.00001 0.00000 0.00136 0.00136 3.12993 D64 -0.01625 -0.00001 0.00000 0.00157 0.00157 -0.01468 D65 0.00031 0.00000 0.00000 0.00029 0.00029 0.00060 D66 3.13868 0.00000 0.00000 0.00050 0.00050 3.13917 D67 -0.00118 0.00000 0.00000 0.00013 0.00013 -0.00104 D68 -3.13975 0.00000 0.00000 0.00027 0.00027 -3.13948 D69 3.13620 -0.00001 0.00000 -0.00018 -0.00018 3.13602 D70 -0.00237 0.00000 0.00000 -0.00004 -0.00004 -0.00242 D71 0.00070 0.00000 0.00000 0.00014 0.00014 0.00085 D72 -3.13930 0.00000 0.00000 0.00024 0.00024 -3.13906 D73 3.13928 0.00000 0.00000 0.00001 0.00001 3.13929 D74 -0.00072 0.00000 0.00000 0.00010 0.00010 -0.00062 D75 0.00025 0.00000 0.00000 -0.00020 -0.00020 0.00005 D76 -3.13936 0.00000 0.00000 -0.00015 -0.00015 -3.13951 D77 3.14025 0.00000 0.00000 -0.00029 -0.00029 3.13996 D78 0.00064 0.00000 0.00000 -0.00024 -0.00024 0.00040 D79 -0.00076 0.00000 0.00000 -0.00003 -0.00003 -0.00079 D80 -3.13917 0.00000 0.00000 -0.00023 -0.00023 -3.13940 D81 3.13885 0.00000 0.00000 -0.00007 -0.00007 3.13877 D82 0.00044 0.00000 0.00000 -0.00028 -0.00028 0.00017 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.101651 0.001800 NO RMS Displacement 0.015631 0.001200 NO Predicted change in Energy=-1.332716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014404 -0.057204 0.015983 2 6 0 -0.037704 0.022250 1.351024 3 6 0 1.141458 0.013713 2.287214 4 1 0 2.061127 0.021766 1.681616 5 6 0 1.141463 -1.237430 3.188194 6 1 0 1.179636 -2.154290 2.587008 7 1 0 1.998063 -1.240690 3.871132 8 1 0 0.230168 -1.285687 3.797301 9 14 0 1.218616 1.656129 3.291119 10 6 0 -0.358250 1.880045 4.319317 11 1 0 -0.307209 2.789019 4.930276 12 1 0 -1.232643 1.973550 3.664468 13 1 0 -0.543696 1.036539 4.994544 14 6 0 1.397748 3.103271 2.083971 15 1 0 1.406095 4.061698 2.615932 16 1 0 2.327465 3.038919 1.505967 17 1 0 0.568165 3.117318 1.368214 18 6 0 2.729191 1.613821 4.437242 19 6 0 4.030520 1.744932 3.914318 20 6 0 5.157117 1.702203 4.736268 21 6 0 5.009475 1.527032 6.113760 22 6 0 3.731799 1.394691 6.658502 23 6 0 2.609777 1.437618 5.827873 24 1 0 1.624417 1.334206 6.276476 25 1 0 3.607732 1.259898 7.730285 26 1 0 5.884728 1.495582 6.757720 27 1 0 6.149066 1.808303 4.303770 28 1 0 4.172793 1.887752 2.844532 29 6 0 -1.176817 -0.059723 -0.899795 30 1 0 -1.148753 0.786348 -1.600450 31 1 0 -1.206151 -0.971133 -1.512804 32 1 0 -2.115679 -0.000687 -0.338306 33 1 0 0.991641 -0.115940 -0.467959 34 1 0 -1.021888 0.056811 1.826699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338418 0.000000 3 C 2.536487 1.505638 0.000000 4 H 2.640009 2.124708 1.101184 0.000000 5 C 3.567368 2.520401 1.541792 2.168209 0.000000 6 H 3.516491 2.783325 2.188966 2.516343 1.097048 7 H 4.494186 3.477111 2.194561 2.528191 1.095526 8 H 3.981719 2.786884 2.190719 3.088359 1.097178 9 Si 3.887435 2.830524 1.926475 2.443659 2.896416 10 C 4.733971 3.516378 3.140343 4.032871 3.639674 11 H 5.688118 4.531963 4.097162 4.880625 4.620150 12 H 4.357813 3.253841 3.372558 4.311623 4.021643 13 H 5.127750 3.815763 3.348963 4.334785 3.357618 14 C 4.022290 3.477129 3.106824 3.177677 4.486275 15 H 5.065757 4.472325 4.069923 4.197984 5.336504 16 H 4.142014 3.836447 3.341980 3.033974 4.745908 17 H 3.494677 3.153858 3.287185 3.451029 4.754453 18 C 5.450681 4.439994 3.115103 3.251834 3.494371 19 C 5.879958 5.107696 3.740491 3.439879 4.215257 20 C 7.198896 6.424040 4.997438 4.662609 5.211857 21 C 8.040113 7.100848 5.647491 5.531951 5.582356 22 C 7.749199 6.652974 5.265466 5.426367 5.067636 23 C 6.538235 5.390232 4.088977 4.415552 4.034815 24 H 6.612257 5.361339 4.229795 4.798537 4.047721 25 H 8.611459 7.450902 6.104303 6.364853 5.740185 26 H 9.073195 8.153421 6.684309 6.523718 6.535246 27 H 7.713580 7.084125 5.688866 5.174809 5.966329 28 H 5.392193 4.841379 3.607162 3.048509 4.367359 29 C 1.502552 2.523982 3.941676 4.141812 4.844901 30 H 2.162723 3.244916 4.577768 4.654018 5.680834 31 H 2.159216 3.248629 4.573983 4.676032 5.261330 32 H 2.160085 2.678123 4.183599 4.639645 4.957288 33 H 1.092081 2.094599 2.762287 2.404878 3.827223 34 H 2.089400 1.093655 2.212238 3.086627 2.865104 6 7 8 9 10 6 H 0.000000 7 H 1.775799 0.000000 8 H 1.766570 1.770007 0.000000 9 Si 3.875123 3.055407 3.144444 0.000000 10 C 4.652079 3.935996 3.261992 1.895741 0.000000 11 H 5.669031 4.761787 4.263289 2.509665 1.096408 12 H 4.900926 4.561964 3.574925 2.499764 1.096419 13 H 4.352872 3.592822 2.724884 2.528101 1.096277 14 C 5.286072 4.735432 4.854038 1.893017 3.094604 15 H 6.220179 5.480992 5.601157 2.505552 3.282384 16 H 5.427299 4.900771 5.324573 2.515635 4.058446 17 H 5.445109 5.225078 5.039956 2.501145 3.331381 18 C 4.474723 3.000544 3.880951 1.896635 3.101140 19 C 5.009314 3.612020 4.862203 2.881504 4.409487 20 C 5.942408 4.403261 5.838148 4.195518 5.533963 21 C 6.376345 4.664576 6.009920 4.728063 5.670724 22 C 5.973765 4.209573 5.256645 4.209953 4.736650 23 C 5.044830 3.372887 4.147547 2.901413 3.358670 24 H 5.097020 3.543358 3.867050 3.029962 2.838905 25 H 6.633674 4.872068 5.775492 5.056785 5.267665 26 H 7.270096 5.561092 6.962298 5.815127 6.713300 27 H 6.583666 5.168594 6.697958 5.035669 6.507730 28 H 5.036210 3.945948 5.150026 2.996707 4.765018 29 C 4.700837 5.851178 5.054236 5.123086 5.627777 30 H 5.621704 6.629445 5.943944 5.503490 6.071632 31 H 4.888793 6.271077 5.509916 5.988295 6.546891 32 H 4.904546 6.014968 4.925187 5.199547 5.321575 33 H 3.677368 4.594089 4.487826 4.162020 5.359493 34 H 3.211502 3.870829 2.693180 3.118045 3.158756 11 12 13 14 15 11 H 0.000000 12 H 1.767395 0.000000 13 H 1.769532 1.766844 0.000000 14 C 3.332729 3.270045 4.063498 0.000000 15 H 3.148224 3.524590 4.314055 1.096191 0.000000 16 H 4.327799 4.297500 4.941989 1.096633 1.768338 17 H 3.682709 3.134311 4.326217 1.095771 1.775044 18 C 3.293008 4.052495 3.369812 3.086921 3.325636 19 C 4.575826 5.274048 4.753122 3.482347 3.733740 20 C 5.574735 6.484707 5.745354 4.809421 4.912556 21 C 5.591098 6.720301 5.686030 5.636337 5.625272 22 C 4.609176 5.826234 4.601836 5.412335 5.372542 23 C 3.337780 4.442042 3.286289 4.273197 4.318705 24 H 2.767655 3.923537 2.536271 4.556102 4.570171 25 H 5.050250 6.361556 4.976799 6.337421 6.233290 26 H 6.584271 7.775194 6.681628 6.675446 6.617969 27 H 6.560321 7.411184 6.772434 5.401803 5.515647 28 H 5.023249 5.467943 5.252846 3.123590 3.526035 29 C 6.546852 4.996981 6.028753 5.053294 6.001490 30 H 6.882534 5.397764 6.627416 5.042595 5.918872 31 H 7.513995 5.956174 6.842162 6.026429 7.014249 32 H 6.229845 4.549677 5.655639 5.276945 6.134606 33 H 6.266318 5.137155 5.790026 4.128025 5.209109 34 H 4.196179 2.663776 3.350190 3.898941 4.749433 16 17 18 19 20 16 H 0.000000 17 H 1.766425 0.000000 18 C 3.284001 4.043448 0.000000 19 C 3.221017 4.511540 1.408580 0.000000 20 C 4.497620 5.865563 2.447867 1.395224 0.000000 21 C 5.541727 6.691372 2.831597 2.417308 1.396413 22 C 5.587867 6.400248 2.446883 2.782526 2.412692 23 C 4.617655 5.184412 1.406827 2.403049 2.783981 24 H 5.114497 5.327870 2.163676 3.396737 3.871387 25 H 6.598949 7.291428 3.426548 3.869834 3.400054 26 H 6.528164 7.742264 3.918675 3.403704 2.158328 27 H 4.893542 6.440300 3.428000 2.154977 1.087324 28 H 2.553856 4.084690 2.166968 1.088615 2.140558 29 C 5.260158 4.275795 6.822141 7.317706 8.659579 30 H 5.177644 4.146589 7.223357 7.626036 8.986479 31 H 6.138399 5.306967 7.587619 8.015822 9.310683 32 H 5.690525 4.453896 6.991799 7.675139 9.030211 33 H 3.953978 3.742302 5.483808 5.648184 6.909473 34 H 4.495998 3.479250 4.828024 5.721428 7.025170 21 22 23 24 25 21 C 0.000000 22 C 1.395247 0.000000 23 C 2.418321 1.396682 0.000000 24 H 3.394448 2.142583 1.087600 0.000000 25 H 2.156246 1.087327 2.155614 2.460207 0.000000 26 H 1.087080 2.157575 3.404891 4.290442 2.487196 27 H 2.157278 3.399856 3.871288 4.958709 4.301178 28 H 3.393819 3.870911 3.397936 4.310323 4.958234 29 C 9.485671 9.128948 7.863958 7.828717 9.955480 30 H 9.898557 9.612501 8.350491 8.368787 10.483846 31 H 10.150829 9.836194 8.616782 8.602302 10.657658 32 H 9.732980 9.224717 7.900659 7.715284 9.972395 33 H 7.884248 7.783118 6.683518 6.927535 8.714819 34 H 7.544388 6.908964 5.577187 5.332466 7.598232 26 27 28 29 30 26 H 0.000000 27 H 2.487879 0.000000 28 H 4.289238 2.457914 0.000000 29 C 10.531948 9.177972 6.814028 0.000000 30 H 10.946775 9.442584 7.020671 1.098883 0.000000 31 H 11.169907 9.780441 7.489502 1.098776 1.760601 32 H 10.798098 9.650250 7.296680 1.095544 1.774086 33 H 8.874105 7.284995 5.010699 2.211753 2.584173 34 H 8.607345 7.786283 5.601165 2.733377 3.506233 31 32 33 34 31 H 0.000000 32 H 1.774388 0.000000 33 H 2.579408 3.112159 0.000000 34 H 3.498986 2.426299 3.057711 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125697 0.2944185 0.2916893 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.2747235351 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000438 -0.001410 0.001187 Rot= 1.000000 -0.000101 -0.000022 -0.000422 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943482440 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125362 0.002153517 0.000236156 2 6 -0.000221411 -0.003096371 -0.000126494 3 6 0.000250710 0.004822638 -0.000602856 4 1 0.000073276 -0.002383003 -0.000083406 5 6 -0.000001697 -0.000438183 0.000445803 6 1 -0.000021489 0.000110139 -0.000026454 7 1 0.000029920 -0.000089009 0.000102071 8 1 -0.000048661 -0.000288934 0.000186292 9 14 0.000055948 -0.000201963 0.000185694 10 6 -0.000003895 -0.000105884 -0.000100371 11 1 0.000084931 -0.000002917 -0.000064096 12 1 -0.000060804 0.000018418 0.000062326 13 1 0.000007038 -0.000005762 -0.000004790 14 6 0.000006164 -0.000037793 -0.000037561 15 1 -0.000040564 0.000029165 0.000010048 16 1 -0.000055044 -0.000013408 0.000015281 17 1 -0.000030910 0.000013975 -0.000022796 18 6 0.000094827 -0.000081362 -0.000163162 19 6 -0.000011540 0.000004106 0.000055202 20 6 -0.000017591 -0.000003543 0.000009008 21 6 -0.000006612 -0.000004483 0.000013418 22 6 0.000004075 0.000000750 0.000003952 23 6 -0.000075668 -0.000043128 0.000027703 24 1 0.000019089 0.000009314 0.000015630 25 1 0.000000739 -0.000008443 0.000001427 26 1 0.000001310 -0.000016155 -0.000000606 27 1 -0.000004687 -0.000009308 -0.000000391 28 1 -0.000017070 -0.000008096 0.000000986 29 6 -0.000002161 -0.000325172 -0.000043023 30 1 0.000055438 0.000020145 0.000037908 31 1 -0.000093054 0.000013458 -0.000065998 32 1 -0.000015216 -0.000006410 0.000008924 33 1 0.000038717 -0.000061960 -0.000039501 34 1 -0.000119470 0.000035662 -0.000036324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822638 RMS 0.000661372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001557976 RMS 0.000221454 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.39D-04 DEPred=-1.33D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.4840D-01 3.4043D-01 Trust test= 1.04D+00 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00231 0.00236 0.00396 0.00465 Eigenvalues --- 0.00844 0.01233 0.01506 0.01676 0.02009 Eigenvalues --- 0.02071 0.02097 0.02135 0.02141 0.02144 Eigenvalues --- 0.02147 0.02150 0.02915 0.03398 0.03645 Eigenvalues --- 0.04821 0.05036 0.05370 0.05454 0.05466 Eigenvalues --- 0.05642 0.05747 0.05772 0.05820 0.05870 Eigenvalues --- 0.07086 0.07166 0.13910 0.14433 0.15012 Eigenvalues --- 0.15717 0.15930 0.15971 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16036 Eigenvalues --- 0.16111 0.16366 0.16652 0.17270 0.17957 Eigenvalues --- 0.18464 0.19315 0.19833 0.19891 0.19977 Eigenvalues --- 0.21888 0.21999 0.22002 0.23474 0.24255 Eigenvalues --- 0.29908 0.31721 0.33418 0.33786 0.33814 Eigenvalues --- 0.33966 0.34029 0.34062 0.34078 0.34090 Eigenvalues --- 0.34094 0.34102 0.34130 0.34156 0.34226 Eigenvalues --- 0.34422 0.34613 0.34942 0.35115 0.35124 Eigenvalues --- 0.35125 0.35152 0.35417 0.41350 0.41485 Eigenvalues --- 0.44804 0.45534 0.46250 0.46364 0.57804 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.51236425D-05 EMin= 1.06709348D-03 Quartic linear search produced a step of 0.05658. Iteration 1 RMS(Cart)= 0.00860495 RMS(Int)= 0.00001858 Iteration 2 RMS(Cart)= 0.00004440 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52924 -0.00024 0.00001 -0.00039 -0.00038 2.52887 R2 2.83941 0.00008 -0.00002 0.00031 0.00030 2.83971 R3 2.06373 0.00006 -0.00001 0.00013 0.00012 2.06385 R4 2.84524 0.00018 0.00002 0.00071 0.00073 2.84597 R5 2.06671 0.00009 -0.00001 0.00023 0.00022 2.06693 R6 2.08094 0.00009 0.00000 0.00027 0.00027 2.08121 R7 2.91357 0.00099 -0.00029 0.00354 0.00325 2.91681 R8 3.64051 -0.00036 0.00014 -0.00208 -0.00195 3.63856 R9 2.07312 -0.00008 0.00001 -0.00024 -0.00023 2.07289 R10 2.07024 0.00009 0.00000 0.00029 0.00029 2.07053 R11 2.07337 0.00016 -0.00002 0.00046 0.00043 2.07380 R12 3.58243 -0.00009 0.00004 -0.00047 -0.00043 3.58200 R13 3.57728 0.00001 0.00002 0.00006 0.00008 3.57736 R14 3.58412 -0.00004 0.00001 -0.00020 -0.00019 3.58393 R15 2.07191 -0.00004 0.00000 -0.00011 -0.00011 2.07180 R16 2.07193 0.00001 0.00000 0.00006 0.00006 2.07199 R17 2.07166 0.00000 0.00000 0.00000 0.00000 2.07167 R18 2.07150 0.00003 -0.00001 0.00009 0.00008 2.07158 R19 2.07234 -0.00006 0.00001 -0.00016 -0.00015 2.07219 R20 2.07071 0.00004 0.00000 0.00012 0.00012 2.07083 R21 2.66183 -0.00007 0.00001 -0.00013 -0.00011 2.66172 R22 2.65852 0.00006 -0.00001 0.00009 0.00008 2.65859 R23 2.63659 0.00000 0.00000 -0.00002 -0.00002 2.63657 R24 2.05718 0.00000 0.00000 0.00001 0.00001 2.05719 R25 2.63884 0.00001 0.00000 0.00004 0.00004 2.63888 R26 2.05475 -0.00001 0.00000 -0.00002 -0.00002 2.05473 R27 2.63663 -0.00002 0.00000 -0.00005 -0.00005 2.63658 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63935 -0.00001 0.00000 0.00001 0.00001 2.63936 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05527 -0.00001 0.00000 -0.00004 -0.00003 2.05523 R32 2.07659 -0.00001 -0.00001 -0.00002 -0.00003 2.07656 R33 2.07639 0.00003 -0.00001 0.00009 0.00008 2.07647 R34 2.07028 0.00002 -0.00001 0.00003 0.00002 2.07030 A1 2.18606 0.00003 0.00000 0.00011 0.00010 2.18617 A2 2.07151 0.00000 -0.00003 0.00004 0.00000 2.07150 A3 2.02556 -0.00003 0.00003 -0.00008 -0.00006 2.02551 A4 2.20110 -0.00013 -0.00003 -0.00087 -0.00091 2.20020 A5 2.06094 0.00001 0.00008 -0.00024 -0.00017 2.06077 A6 2.02029 0.00014 0.00004 0.00096 0.00099 2.02128 A7 1.88817 -0.00004 0.00001 -0.00029 -0.00032 1.88785 A8 1.94761 -0.00013 -0.00036 -0.00118 -0.00155 1.94606 A9 1.92896 0.00034 0.00044 0.00211 0.00255 1.93151 A10 1.90425 -0.00066 -0.00121 -0.00474 -0.00595 1.89830 A11 1.82028 0.00079 0.00107 0.00580 0.00686 1.82713 A12 1.96851 -0.00025 0.00012 -0.00137 -0.00124 1.96727 A13 1.93688 -0.00023 0.00011 -0.00188 -0.00177 1.93511 A14 1.94627 0.00010 -0.00001 0.00079 0.00078 1.94704 A15 1.93918 0.00046 -0.00020 0.00318 0.00298 1.94216 A16 1.88801 0.00001 0.00004 -0.00058 -0.00054 1.88747 A17 1.87169 -0.00013 0.00003 -0.00099 -0.00096 1.87073 A18 1.87887 -0.00022 0.00004 -0.00063 -0.00059 1.87828 A19 1.92839 -0.00001 0.00015 -0.00071 -0.00055 1.92784 A20 1.89994 0.00000 -0.00010 0.00015 0.00004 1.89998 A21 1.90475 -0.00005 0.00003 -0.00053 -0.00050 1.90426 A22 1.91164 -0.00004 0.00003 -0.00015 -0.00012 1.91152 A23 1.91491 -0.00002 0.00000 -0.00015 -0.00015 1.91476 A24 1.90396 0.00012 -0.00013 0.00143 0.00130 1.90526 A25 1.94060 -0.00017 0.00010 -0.00112 -0.00101 1.93958 A26 1.92782 0.00016 -0.00005 0.00111 0.00105 1.92888 A27 1.96480 -0.00001 -0.00002 -0.00010 -0.00012 1.96468 A28 1.87469 0.00000 -0.00002 -0.00013 -0.00014 1.87455 A29 1.87816 0.00007 -0.00001 0.00021 0.00020 1.87836 A30 1.87400 -0.00005 -0.00001 0.00004 0.00004 1.87404 A31 1.93869 0.00001 0.00000 0.00001 0.00000 1.93870 A32 1.95139 0.00000 -0.00004 -0.00017 -0.00021 1.95118 A33 1.93338 0.00000 0.00007 0.00016 0.00023 1.93361 A34 1.87615 0.00002 -0.00002 0.00029 0.00027 1.87642 A35 1.88761 -0.00002 0.00001 -0.00024 -0.00023 1.88738 A36 1.87372 -0.00001 -0.00002 -0.00004 -0.00006 1.87366 A37 2.10527 0.00014 -0.00005 0.00032 0.00027 2.10555 A38 2.13238 -0.00015 0.00006 -0.00037 -0.00031 2.13206 A39 2.04547 0.00001 0.00000 0.00005 0.00005 2.04551 A40 2.12284 -0.00001 0.00000 -0.00006 -0.00006 2.12278 A41 2.09183 -0.00001 0.00001 -0.00008 -0.00006 2.09176 A42 2.06851 0.00002 -0.00001 0.00014 0.00013 2.06863 A43 2.09394 0.00002 0.00000 0.00006 0.00006 2.09400 A44 2.09361 -0.00001 0.00000 -0.00004 -0.00003 2.09358 A45 2.09563 -0.00001 0.00000 -0.00002 -0.00002 2.09561 A46 2.08732 0.00000 0.00000 0.00000 0.00000 2.08731 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09818 0.00000 0.00000 0.00000 0.00000 2.09818 A49 2.09503 -0.00001 0.00000 -0.00004 -0.00004 2.09499 A50 2.09566 0.00001 0.00000 0.00002 0.00002 2.09567 A51 2.09250 0.00001 0.00000 0.00002 0.00002 2.09253 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09040 0.00002 -0.00001 0.00011 0.00009 2.09049 A54 2.07100 -0.00002 0.00001 -0.00010 -0.00009 2.07091 A55 1.94666 -0.00013 0.00003 -0.00083 -0.00080 1.94586 A56 1.94184 0.00018 -0.00006 0.00131 0.00125 1.94308 A57 1.94653 -0.00001 0.00001 -0.00019 -0.00018 1.94634 A58 1.85835 -0.00002 0.00001 -0.00010 -0.00009 1.85825 A59 1.88303 0.00004 0.00000 -0.00002 -0.00001 1.88302 A60 1.88363 -0.00006 0.00001 -0.00018 -0.00017 1.88346 D1 3.13114 0.00015 0.00115 -0.00959 -0.00844 3.12270 D2 0.03583 -0.00048 -0.00053 -0.00561 -0.00613 0.02970 D3 -0.02156 0.00027 0.00061 -0.00170 -0.00110 -0.02266 D4 -3.11686 -0.00036 -0.00107 0.00228 0.00121 -3.11566 D5 2.09381 0.00004 -0.00027 0.00197 0.00171 2.09551 D6 -2.11715 0.00005 -0.00028 0.00217 0.00189 -2.11526 D7 -0.01295 0.00008 -0.00030 0.00270 0.00240 -0.01054 D8 -1.03694 -0.00009 0.00026 -0.00572 -0.00546 -1.04240 D9 1.03529 -0.00008 0.00025 -0.00553 -0.00528 1.03001 D10 3.13949 -0.00004 0.00023 -0.00499 -0.00477 3.13472 D11 0.08726 -0.00156 0.00000 0.00000 0.00000 0.08726 D12 -2.00771 -0.00063 0.00172 0.00676 0.00848 -1.99922 D13 2.07005 -0.00046 0.00149 0.00783 0.00933 2.07938 D14 -3.09967 -0.00094 0.00164 -0.00392 -0.00228 -3.10196 D15 1.08854 -0.00001 0.00336 0.00283 0.00620 1.09474 D16 -1.11688 0.00015 0.00313 0.00391 0.00704 -1.10984 D17 1.03872 -0.00021 -0.00049 0.00162 0.00114 1.03986 D18 -3.13826 -0.00029 -0.00038 0.00013 -0.00024 -3.13851 D19 -1.04211 -0.00019 -0.00047 0.00203 0.00156 -1.04055 D20 -1.04676 0.00036 0.00054 0.00580 0.00633 -1.04043 D21 1.05944 0.00028 0.00065 0.00431 0.00495 1.06439 D22 -3.12759 0.00038 0.00056 0.00620 0.00675 -3.12084 D23 -3.06086 -0.00006 -0.00009 0.00244 0.00235 -3.05851 D24 -0.95466 -0.00014 0.00002 0.00095 0.00097 -0.95369 D25 1.14149 -0.00004 -0.00007 0.00284 0.00277 1.14426 D26 1.04863 -0.00019 -0.00022 0.00554 0.00532 1.05395 D27 -1.05123 -0.00013 -0.00029 0.00607 0.00577 -1.04545 D28 -3.12759 -0.00025 -0.00010 0.00457 0.00446 -3.12312 D29 3.07418 0.00035 0.00055 0.00933 0.00989 3.08407 D30 0.97432 0.00041 0.00048 0.00986 0.01035 0.98467 D31 -1.10204 0.00029 0.00067 0.00836 0.00904 -1.09300 D32 -1.14507 -0.00009 -0.00019 0.00650 0.00631 -1.13876 D33 3.03826 -0.00003 -0.00026 0.00703 0.00677 3.04502 D34 0.96190 -0.00015 -0.00007 0.00552 0.00546 0.96735 D35 3.09682 -0.00003 -0.00012 0.00084 0.00072 3.09754 D36 -1.10677 -0.00003 -0.00011 0.00069 0.00057 -1.10620 D37 0.98785 0.00001 -0.00017 0.00145 0.00127 0.98912 D38 -1.09353 -0.00006 -0.00013 0.00048 0.00035 -1.09318 D39 0.98606 -0.00006 -0.00012 0.00033 0.00021 0.98627 D40 3.08068 -0.00002 -0.00018 0.00109 0.00091 3.08159 D41 0.99592 0.00005 -0.00027 0.00205 0.00178 0.99770 D42 3.07551 0.00005 -0.00025 0.00189 0.00164 3.07715 D43 -1.11305 0.00009 -0.00032 0.00265 0.00234 -1.11071 D44 3.10310 -0.00003 0.00054 -0.00042 0.00012 3.10322 D45 -1.08426 -0.00001 0.00049 -0.00016 0.00033 -1.08394 D46 1.00486 -0.00001 0.00049 -0.00022 0.00026 1.00513 D47 0.99293 0.00000 0.00040 0.00045 0.00084 0.99378 D48 3.08875 0.00003 0.00034 0.00070 0.00105 3.08980 D49 -1.10531 0.00002 0.00034 0.00064 0.00098 -1.10432 D50 -1.10323 -0.00002 0.00045 -0.00014 0.00031 -1.10292 D51 0.99259 0.00001 0.00040 0.00011 0.00051 0.99310 D52 3.08172 0.00000 0.00039 0.00005 0.00045 3.08217 D53 1.26588 0.00004 -0.00038 -0.00303 -0.00342 1.26246 D54 -1.86303 0.00004 -0.00045 -0.00332 -0.00377 -1.86680 D55 -2.90211 -0.00002 -0.00017 -0.00433 -0.00451 -2.90662 D56 0.25216 -0.00002 -0.00023 -0.00462 -0.00485 0.24730 D57 -0.80797 -0.00001 -0.00021 -0.00374 -0.00394 -0.81192 D58 2.34630 -0.00001 -0.00027 -0.00402 -0.00429 2.34200 D59 -3.12921 0.00000 -0.00008 -0.00021 -0.00029 -3.12950 D60 0.01696 0.00000 -0.00006 -0.00049 -0.00055 0.01642 D61 0.00032 0.00000 -0.00002 0.00006 0.00004 0.00036 D62 -3.13669 0.00000 0.00000 -0.00022 -0.00022 -3.13691 D63 3.12993 0.00000 0.00008 0.00029 0.00037 3.13030 D64 -0.01468 -0.00001 0.00009 0.00006 0.00015 -0.01453 D65 0.00060 0.00000 0.00002 0.00001 0.00003 0.00063 D66 3.13917 -0.00001 0.00003 -0.00022 -0.00019 3.13899 D67 -0.00104 0.00000 0.00001 -0.00004 -0.00003 -0.00108 D68 -3.13948 0.00000 0.00002 -0.00022 -0.00020 -3.13969 D69 3.13602 0.00000 -0.00001 0.00024 0.00023 3.13625 D70 -0.00242 0.00000 0.00000 0.00006 0.00005 -0.00236 D71 0.00085 0.00000 0.00001 -0.00006 -0.00005 0.00080 D72 -3.13906 0.00000 0.00001 -0.00020 -0.00018 -3.13924 D73 3.13929 0.00000 0.00000 0.00012 0.00012 3.13941 D74 -0.00062 0.00000 0.00001 -0.00002 -0.00001 -0.00063 D75 0.00005 0.00000 -0.00001 0.00013 0.00012 0.00017 D76 -3.13951 0.00000 -0.00001 -0.00001 -0.00002 -3.13953 D77 3.13996 0.00001 -0.00002 0.00027 0.00025 3.14021 D78 0.00040 0.00000 -0.00001 0.00013 0.00011 0.00051 D79 -0.00079 0.00000 0.00000 -0.00011 -0.00011 -0.00090 D80 -3.13940 0.00000 -0.00001 0.00012 0.00011 -3.13929 D81 3.13877 0.00000 0.00000 0.00003 0.00003 3.13880 D82 0.00017 0.00001 -0.00002 0.00026 0.00025 0.00041 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.029473 0.001800 NO RMS Displacement 0.008586 0.001200 NO Predicted change in Energy=-1.298231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018926 -0.058021 0.013283 2 6 0 -0.037884 0.030500 1.347362 3 6 0 1.138709 0.020976 2.287384 4 1 0 2.060140 0.019558 1.684153 5 6 0 1.133033 -1.232423 3.188153 6 1 0 1.173051 -2.147579 2.584714 7 1 0 1.987003 -1.238737 3.874599 8 1 0 0.219467 -1.283259 3.794052 9 14 0 1.217123 1.660104 3.294583 10 6 0 -0.357497 1.879376 4.326794 11 1 0 -0.305440 2.787321 4.939097 12 1 0 -1.234247 1.973141 3.675089 13 1 0 -0.539646 1.034366 5.001040 14 6 0 1.391322 3.110487 2.090544 15 1 0 1.400393 4.067613 2.624920 16 1 0 2.319250 3.048150 1.509604 17 1 0 0.559557 3.125869 1.377253 18 6 0 2.729898 1.614631 4.437508 19 6 0 4.030503 1.742939 3.912257 20 6 0 5.158411 1.698128 4.732275 21 6 0 5.012856 1.523673 6.110101 22 6 0 3.735901 1.394187 6.657146 23 6 0 2.612529 1.439098 5.828439 24 1 0 1.627790 1.337995 6.278883 25 1 0 3.613443 1.259951 7.729186 26 1 0 5.889195 1.490445 6.752495 27 1 0 6.149818 1.801892 4.297990 28 1 0 4.171107 1.884928 2.842134 29 6 0 -1.169208 -0.069806 -0.906679 30 1 0 -1.139128 0.770751 -1.613832 31 1 0 -1.196375 -0.985972 -1.512735 32 1 0 -2.109991 -0.006763 -0.348828 33 1 0 0.997764 -0.124707 -0.466516 34 1 0 -1.023899 0.071817 1.818963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338219 0.000000 3 C 2.536077 1.506022 0.000000 4 H 2.639011 2.124913 1.101329 0.000000 5 C 3.563741 2.520820 1.543511 2.165410 0.000000 6 H 3.508633 2.782343 2.189113 2.508868 1.096928 7 H 4.491901 3.478226 2.196755 2.527194 1.095679 8 H 3.979401 2.788993 2.194558 3.088217 1.097407 9 Si 3.892885 2.832370 1.925445 2.448582 2.895706 10 C 4.743583 3.521011 3.138706 4.035771 3.633385 11 H 5.697791 4.535660 4.095096 4.883763 4.614472 12 H 4.370914 3.259364 3.371586 4.316631 4.014569 13 H 5.136441 3.822156 3.347800 4.334797 3.350037 14 C 4.029631 3.475813 3.106065 3.188466 4.486906 15 H 5.074441 4.472033 4.069112 4.207975 5.336580 16 H 4.144727 3.832573 3.341018 3.044663 4.748467 17 H 3.505688 3.152640 3.286961 3.463395 4.754255 18 C 5.451688 4.440619 3.113624 3.251738 3.495223 19 C 5.876921 5.105185 3.737358 3.437560 4.215737 20 C 7.194946 6.421846 4.994832 4.659177 5.213071 21 C 8.038176 7.100932 5.646263 5.529006 5.584521 22 C 7.750208 6.655442 5.265543 5.424799 5.070297 23 C 6.540961 5.393412 4.089289 4.415352 4.036960 24 H 6.617782 5.366928 4.231525 4.799661 4.050240 25 H 8.613522 7.454624 6.105127 6.363470 5.743287 26 H 9.070544 8.153353 6.683089 6.520219 6.537555 27 H 7.707517 7.080374 5.685545 5.170524 5.967155 28 H 5.386840 4.836202 3.602430 3.045768 4.366634 29 C 1.502709 2.524016 3.941669 4.141146 4.839385 30 H 2.162281 3.244901 4.579322 4.655783 5.677542 31 H 2.160273 3.248918 4.572468 4.672908 5.252164 32 H 2.160102 2.678073 4.183829 4.639364 4.952745 33 H 1.092143 2.094471 2.761350 2.403089 3.821248 34 H 2.089216 1.093774 2.213340 3.087427 2.868463 6 7 8 9 10 6 H 0.000000 7 H 1.775476 0.000000 8 H 1.766032 1.769931 0.000000 9 Si 3.873539 3.054900 3.147725 0.000000 10 C 4.646912 3.927314 3.258676 1.895513 0.000000 11 H 5.664123 4.753692 4.261018 2.508634 1.096352 12 H 4.895338 4.553286 3.568134 2.500398 1.096449 13 H 4.347038 3.580478 2.721113 2.527802 1.096280 14 C 5.285746 4.738506 4.855944 1.893057 3.094320 15 H 6.219478 5.482987 5.602971 2.505620 3.282519 16 H 5.428188 4.907238 5.328123 2.515453 4.058025 17 H 5.444592 5.227248 5.039542 2.501402 3.330844 18 C 4.473348 3.001744 3.887681 1.896533 3.100703 19 C 5.006349 3.614928 4.867838 2.881578 4.409649 20 C 5.940083 4.406656 5.844836 4.195493 5.533761 21 C 6.375779 4.667351 6.018267 4.727933 5.669868 22 C 5.974698 4.211116 5.266055 4.209725 4.735172 23 C 5.045602 3.373362 4.156526 2.901108 3.357058 24 H 5.099304 3.542480 3.876691 3.029596 2.836390 25 H 6.635689 4.873047 5.785523 5.056499 5.265769 26 H 7.269638 5.563975 6.970771 5.814998 6.712410 27 H 6.580414 5.172399 6.703818 5.035714 6.507840 28 H 5.031472 3.948870 5.153544 2.996878 4.765763 29 C 4.689685 5.847109 5.049530 5.132033 5.643353 30 H 5.611650 6.628244 5.942218 5.516829 6.093524 31 H 4.873663 6.262679 5.500452 5.994747 6.558509 32 H 4.895623 6.011693 4.921307 5.207934 5.337621 33 H 3.665070 4.589655 4.483350 4.168877 5.369256 34 H 3.215383 3.874110 2.698734 3.118058 3.162369 11 12 13 14 15 11 H 0.000000 12 H 1.767282 0.000000 13 H 1.769616 1.766894 0.000000 14 C 3.331320 3.270772 4.063238 0.000000 15 H 3.147130 3.525761 4.313964 1.096234 0.000000 16 H 4.326483 4.297942 4.941532 1.096553 1.768483 17 H 3.680974 3.134735 4.326021 1.095835 1.774981 18 C 3.292426 4.052685 3.368115 3.088303 3.327188 19 C 4.576629 5.275115 4.751189 3.486274 3.738827 20 C 5.575194 6.485318 5.742881 4.812948 4.917124 21 C 5.590378 6.719940 5.683285 5.638291 5.627433 22 C 4.607054 5.824965 4.599181 5.412632 5.372211 23 C 3.335143 4.440698 3.283993 4.272791 4.317510 24 H 2.762779 3.921021 2.534335 4.554100 4.566615 25 H 5.047286 6.359594 4.974115 6.336922 6.231700 26 H 6.583601 7.774757 6.678743 6.677513 6.620273 27 H 6.561436 7.412270 6.769956 5.406341 5.521747 28 H 5.025041 5.469867 5.251240 3.129551 3.533858 29 C 6.563716 5.017017 6.042904 5.064970 6.016084 30 H 6.906698 5.424710 6.647210 5.059639 5.940158 31 H 7.527127 5.972546 6.851446 6.038276 7.028663 32 H 6.247036 4.569339 5.671950 5.284598 6.145446 33 H 6.276855 5.151285 5.796658 4.142455 5.224427 34 H 4.198259 2.665423 3.359555 3.891088 4.742693 16 17 18 19 20 16 H 0.000000 17 H 1.766374 0.000000 18 C 3.285762 4.044673 0.000000 19 C 3.225633 4.515109 1.408519 0.000000 20 C 4.502112 5.868908 2.447762 1.395211 0.000000 21 C 5.544738 6.693187 2.831561 2.417356 1.396433 22 C 5.589247 6.400402 2.446922 2.782595 2.412684 23 C 4.618159 5.183912 1.406867 2.403065 2.783915 24 H 5.113587 5.325748 2.163754 3.396753 3.871302 25 H 6.599681 7.290742 3.426600 3.869905 3.400059 26 H 6.531375 7.744215 3.918640 3.403739 2.158348 27 H 4.899134 6.444737 3.427883 2.154939 1.087317 28 H 2.560878 4.090123 2.166878 1.088620 2.140630 29 C 5.265872 4.291539 6.826470 7.317458 8.658069 30 H 5.186788 4.168777 7.231889 7.629410 8.988443 31 H 6.145591 5.323773 7.588422 8.012350 9.305259 32 H 5.692489 4.463096 6.997318 7.676195 9.030722 33 H 3.964643 3.762679 5.484072 5.644402 6.903706 34 H 4.486748 3.468381 4.829912 5.720272 7.025186 21 22 23 24 25 21 C 0.000000 22 C 1.395220 0.000000 23 C 2.418275 1.396688 0.000000 24 H 3.394354 2.142516 1.087582 0.000000 25 H 2.156234 1.087329 2.155635 2.460140 0.000000 26 H 1.087081 2.157552 3.404857 4.290352 2.487187 27 H 2.157274 3.399828 3.871214 4.958616 4.301163 28 H 3.393914 3.870988 3.397932 4.310318 4.958312 29 C 9.486427 9.133171 7.870206 7.838202 9.960932 30 H 9.903178 9.621001 8.361161 8.382873 10.493724 31 H 10.146945 9.835622 8.618674 8.607325 10.657937 32 H 9.736270 9.231510 7.908940 7.726961 9.980810 33 H 7.879722 7.781452 6.684266 6.930862 8.713701 34 H 7.547461 6.914649 5.582917 5.340931 7.605744 26 27 28 29 30 26 H 0.000000 27 H 2.487874 0.000000 28 H 4.289332 2.457989 0.000000 29 C 10.531780 9.173875 6.811281 0.000000 30 H 10.950375 9.441485 7.021084 1.098866 0.000000 31 H 11.164764 9.772577 7.484437 1.098818 1.760561 32 H 10.800805 9.648243 7.294719 1.095557 1.774075 33 H 8.868424 7.277085 5.005588 2.211905 2.585437 34 H 8.610640 7.784661 5.596636 2.733184 3.505121 31 32 33 34 31 H 0.000000 32 H 1.774324 0.000000 33 H 2.578874 3.112218 0.000000 34 H 3.499840 2.425920 3.057640 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2104782 0.2944347 0.2914854 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1536619327 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000645 0.003317 -0.000097 Rot= 1.000000 -0.000130 -0.000070 0.000018 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943497910 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075122 0.001536561 -0.000034773 2 6 -0.000183249 -0.003026689 0.000129926 3 6 0.000225186 0.003615351 -0.000283881 4 1 -0.000059095 -0.001787436 -0.000003159 5 6 -0.000185905 -0.000271422 0.000326292 6 1 -0.000009445 0.000034842 -0.000053718 7 1 0.000006990 0.000041864 -0.000010289 8 1 0.000020177 -0.000036698 0.000017942 9 14 0.000156402 -0.000139044 -0.000029897 10 6 -0.000047562 -0.000114584 -0.000067873 11 1 0.000046030 0.000024010 -0.000013165 12 1 -0.000018538 0.000009403 0.000041678 13 1 0.000005573 0.000016619 -0.000001476 14 6 -0.000014989 0.000036807 0.000053458 15 1 -0.000014835 0.000026065 -0.000018665 16 1 -0.000007870 -0.000002127 -0.000003198 17 1 -0.000009727 -0.000023794 0.000011537 18 6 0.000040332 -0.000026099 -0.000082707 19 6 -0.000005051 -0.000003065 0.000039307 20 6 -0.000000210 -0.000012253 0.000010841 21 6 0.000006742 -0.000004896 -0.000004336 22 6 -0.000004402 -0.000016063 -0.000001522 23 6 -0.000052222 -0.000010199 0.000017795 24 1 0.000010966 0.000000475 0.000001403 25 1 -0.000000407 -0.000007798 -0.000000404 26 1 0.000002381 -0.000008626 -0.000002959 27 1 0.000001423 -0.000004490 -0.000000532 28 1 -0.000007635 0.000000983 -0.000001676 29 6 0.000026481 0.000064277 -0.000011923 30 1 -0.000020840 0.000017693 -0.000029030 31 1 0.000031160 0.000012569 0.000043701 32 1 -0.000015972 0.000008672 0.000002634 33 1 0.000008070 0.000043481 -0.000029358 34 1 -0.000005081 0.000005613 -0.000011974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615351 RMS 0.000526801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377422 RMS 0.000172299 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-05 DEPred=-1.30D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.7253D-01 1.0912D-01 Trust test= 1.19D+00 RLast= 3.64D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00106 0.00232 0.00236 0.00385 0.00442 Eigenvalues --- 0.00844 0.01219 0.01506 0.01738 0.02009 Eigenvalues --- 0.02070 0.02096 0.02135 0.02141 0.02144 Eigenvalues --- 0.02148 0.02150 0.02938 0.03135 0.03658 Eigenvalues --- 0.04782 0.05041 0.05371 0.05420 0.05480 Eigenvalues --- 0.05645 0.05749 0.05773 0.05837 0.05869 Eigenvalues --- 0.07117 0.07160 0.13926 0.14361 0.15049 Eigenvalues --- 0.15721 0.15893 0.15932 0.15985 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16021 0.16035 Eigenvalues --- 0.16115 0.16327 0.16808 0.17617 0.17798 Eigenvalues --- 0.18316 0.19228 0.19823 0.19887 0.19977 Eigenvalues --- 0.21877 0.22000 0.22002 0.23474 0.24156 Eigenvalues --- 0.28378 0.31708 0.33483 0.33788 0.33837 Eigenvalues --- 0.33962 0.34028 0.34061 0.34079 0.34091 Eigenvalues --- 0.34099 0.34111 0.34143 0.34175 0.34231 Eigenvalues --- 0.34428 0.34624 0.34942 0.35115 0.35124 Eigenvalues --- 0.35126 0.35152 0.35415 0.41348 0.41481 Eigenvalues --- 0.44793 0.45535 0.46251 0.46365 0.57752 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.29162099D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24125 -0.24125 Iteration 1 RMS(Cart)= 0.00654258 RMS(Int)= 0.00000889 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52887 -0.00005 -0.00009 -0.00006 -0.00015 2.52872 R2 2.83971 -0.00003 0.00007 -0.00008 -0.00001 2.83970 R3 2.06385 0.00002 0.00003 0.00005 0.00008 2.06393 R4 2.84597 0.00001 0.00018 -0.00011 0.00007 2.84604 R5 2.06693 0.00000 0.00005 -0.00002 0.00004 2.06697 R6 2.08121 -0.00004 0.00007 -0.00019 -0.00012 2.08109 R7 2.91681 0.00036 0.00078 0.00101 0.00180 2.91861 R8 3.63856 -0.00021 -0.00047 -0.00089 -0.00136 3.63720 R9 2.07289 0.00000 -0.00005 0.00004 -0.00002 2.07288 R10 2.07053 0.00000 0.00007 -0.00003 0.00004 2.07057 R11 2.07380 -0.00001 0.00010 -0.00009 0.00001 2.07381 R12 3.58200 -0.00002 -0.00010 -0.00002 -0.00013 3.58187 R13 3.57736 0.00000 0.00002 -0.00007 -0.00005 3.57731 R14 3.58393 -0.00003 -0.00005 -0.00015 -0.00020 3.58373 R15 2.07180 0.00001 -0.00003 0.00007 0.00005 2.07185 R16 2.07199 -0.00001 0.00001 -0.00004 -0.00003 2.07196 R17 2.07167 -0.00001 0.00000 -0.00006 -0.00006 2.07161 R18 2.07158 0.00001 0.00002 0.00004 0.00006 2.07164 R19 2.07219 -0.00001 -0.00004 -0.00002 -0.00006 2.07213 R20 2.07083 0.00000 0.00003 0.00000 0.00003 2.07085 R21 2.66172 -0.00003 -0.00003 -0.00009 -0.00012 2.66159 R22 2.65859 0.00002 0.00002 0.00008 0.00010 2.65869 R23 2.63657 0.00000 -0.00001 0.00001 0.00000 2.63657 R24 2.05719 0.00000 0.00000 0.00002 0.00002 2.05721 R25 2.63888 -0.00001 0.00001 -0.00003 -0.00002 2.63886 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63658 0.00001 -0.00001 0.00003 0.00002 2.63660 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63936 0.00000 0.00000 0.00000 0.00000 2.63936 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05523 -0.00001 -0.00001 -0.00004 -0.00005 2.05519 R32 2.07656 0.00003 -0.00001 0.00010 0.00010 2.07665 R33 2.07647 -0.00003 0.00002 -0.00012 -0.00010 2.07636 R34 2.07030 0.00001 0.00001 0.00005 0.00005 2.07036 A1 2.18617 0.00001 0.00002 0.00001 0.00003 2.18620 A2 2.07150 0.00001 0.00000 0.00019 0.00019 2.07170 A3 2.02551 -0.00003 -0.00001 -0.00021 -0.00023 2.02528 A4 2.20020 -0.00003 -0.00022 -0.00008 -0.00030 2.19990 A5 2.06077 0.00003 -0.00004 0.00002 -0.00002 2.06075 A6 2.02128 0.00003 0.00024 0.00009 0.00033 2.02162 A7 1.88785 -0.00003 -0.00008 0.00010 0.00002 1.88787 A8 1.94606 -0.00022 -0.00037 -0.00093 -0.00131 1.94476 A9 1.93151 0.00033 0.00061 0.00088 0.00149 1.93299 A10 1.89830 -0.00040 -0.00144 0.00034 -0.00110 1.89720 A11 1.82713 0.00051 0.00165 0.00091 0.00256 1.82969 A12 1.96727 -0.00017 -0.00030 -0.00113 -0.00143 1.96584 A13 1.93511 -0.00009 -0.00043 -0.00051 -0.00094 1.93417 A14 1.94704 -0.00006 0.00019 -0.00061 -0.00042 1.94662 A15 1.94216 0.00010 0.00072 0.00041 0.00113 1.94329 A16 1.88747 0.00006 -0.00013 0.00034 0.00021 1.88768 A17 1.87073 0.00001 -0.00023 0.00025 0.00002 1.87074 A18 1.87828 -0.00001 -0.00014 0.00017 0.00003 1.87831 A19 1.92784 -0.00005 -0.00013 -0.00081 -0.00094 1.92689 A20 1.89998 0.00005 0.00001 0.00069 0.00070 1.90068 A21 1.90426 -0.00002 -0.00012 -0.00020 -0.00032 1.90393 A22 1.91152 -0.00003 -0.00003 -0.00038 -0.00041 1.91111 A23 1.91476 0.00001 -0.00004 -0.00028 -0.00032 1.91444 A24 1.90526 0.00004 0.00031 0.00102 0.00133 1.90660 A25 1.93958 -0.00009 -0.00024 -0.00076 -0.00100 1.93858 A26 1.92888 0.00008 0.00025 0.00076 0.00101 1.92989 A27 1.96468 0.00001 -0.00003 0.00002 -0.00001 1.96467 A28 1.87455 0.00000 -0.00003 -0.00004 -0.00008 1.87447 A29 1.87836 0.00003 0.00005 -0.00001 0.00003 1.87839 A30 1.87404 -0.00002 0.00001 0.00005 0.00006 1.87410 A31 1.93870 0.00005 0.00000 0.00037 0.00037 1.93907 A32 1.95118 0.00001 -0.00005 0.00030 0.00025 1.95143 A33 1.93361 -0.00006 0.00005 -0.00071 -0.00066 1.93295 A34 1.87642 -0.00001 0.00007 0.00014 0.00021 1.87662 A35 1.88738 0.00000 -0.00006 -0.00010 -0.00016 1.88722 A36 1.87366 0.00001 -0.00001 0.00000 -0.00002 1.87364 A37 2.10555 0.00008 0.00007 0.00050 0.00057 2.10612 A38 2.13206 -0.00009 -0.00008 -0.00053 -0.00060 2.13146 A39 2.04551 0.00001 0.00001 0.00002 0.00003 2.04554 A40 2.12278 0.00000 -0.00001 0.00002 0.00000 2.12278 A41 2.09176 -0.00001 -0.00002 -0.00008 -0.00010 2.09167 A42 2.06863 0.00001 0.00003 0.00006 0.00009 2.06873 A43 2.09400 0.00000 0.00001 0.00000 0.00001 2.09401 A44 2.09358 0.00000 -0.00001 -0.00001 -0.00002 2.09356 A45 2.09561 0.00000 -0.00001 0.00001 0.00000 2.09561 A46 2.08731 0.00000 0.00000 -0.00001 -0.00001 2.08731 A47 2.09769 0.00000 0.00000 -0.00003 -0.00003 2.09766 A48 2.09818 0.00000 0.00000 0.00003 0.00003 2.09821 A49 2.09499 0.00000 -0.00001 0.00001 0.00000 2.09499 A50 2.09567 0.00000 0.00000 0.00000 0.00001 2.09568 A51 2.09253 0.00000 0.00001 -0.00002 -0.00001 2.09251 A52 2.12178 -0.00001 0.00000 -0.00004 -0.00004 2.12174 A53 2.09049 0.00001 0.00002 0.00008 0.00010 2.09059 A54 2.07091 0.00000 -0.00002 -0.00004 -0.00006 2.07085 A55 1.94586 0.00005 -0.00019 0.00067 0.00048 1.94634 A56 1.94308 -0.00008 0.00030 -0.00086 -0.00056 1.94253 A57 1.94634 0.00001 -0.00004 0.00008 0.00003 1.94637 A58 1.85825 0.00001 -0.00002 0.00009 0.00007 1.85832 A59 1.88302 -0.00001 0.00000 0.00003 0.00003 1.88304 A60 1.88346 0.00002 -0.00004 -0.00001 -0.00005 1.88342 D1 3.12270 0.00036 -0.00204 0.00252 0.00048 3.12318 D2 0.02970 -0.00033 -0.00148 0.00152 0.00004 0.02974 D3 -0.02266 0.00033 -0.00027 -0.00049 -0.00076 -0.02342 D4 -3.11566 -0.00036 0.00029 -0.00149 -0.00120 -3.11685 D5 2.09551 0.00000 0.00041 -0.00050 -0.00009 2.09542 D6 -2.11526 0.00000 0.00046 -0.00051 -0.00006 -2.11532 D7 -0.01054 -0.00002 0.00058 -0.00106 -0.00048 -0.01103 D8 -1.04240 0.00003 -0.00132 0.00244 0.00112 -1.04129 D9 1.03001 0.00002 -0.00127 0.00242 0.00115 1.03116 D10 3.13472 0.00000 -0.00115 0.00188 0.00073 3.13545 D11 0.08726 -0.00138 0.00000 0.00000 0.00000 0.08726 D12 -1.99922 -0.00073 0.00205 0.00008 0.00212 -1.99710 D13 2.07938 -0.00061 0.00225 0.00160 0.00386 2.08324 D14 -3.10196 -0.00070 -0.00055 0.00097 0.00042 -3.10154 D15 1.09474 -0.00006 0.00149 0.00105 0.00254 1.09728 D16 -1.10984 0.00007 0.00170 0.00258 0.00428 -1.10556 D17 1.03986 -0.00018 0.00027 -0.00023 0.00004 1.03990 D18 -3.13851 -0.00020 -0.00006 -0.00056 -0.00062 -3.13913 D19 -1.04055 -0.00019 0.00038 -0.00048 -0.00010 -1.04065 D20 -1.04043 0.00025 0.00153 -0.00001 0.00151 -1.03892 D21 1.06439 0.00022 0.00119 -0.00034 0.00085 1.06524 D22 -3.12084 0.00024 0.00163 -0.00026 0.00137 -3.11947 D23 -3.05851 -0.00003 0.00057 -0.00068 -0.00012 -3.05863 D24 -0.95369 -0.00006 0.00023 -0.00101 -0.00078 -0.95447 D25 1.14426 -0.00005 0.00067 -0.00093 -0.00026 1.14400 D26 1.05395 -0.00017 0.00128 0.00452 0.00580 1.05975 D27 -1.04545 -0.00013 0.00139 0.00505 0.00644 -1.03901 D28 -3.12312 -0.00020 0.00108 0.00354 0.00461 -3.11851 D29 3.08407 0.00024 0.00239 0.00556 0.00795 3.09202 D30 0.98467 0.00027 0.00250 0.00610 0.00860 0.99326 D31 -1.09300 0.00021 0.00218 0.00458 0.00676 -1.08624 D32 -1.13876 -0.00001 0.00152 0.00594 0.00746 -1.13130 D33 3.04502 0.00002 0.00163 0.00647 0.00810 3.05313 D34 0.96735 -0.00005 0.00132 0.00495 0.00627 0.97362 D35 3.09754 -0.00003 0.00017 0.00064 0.00081 3.09835 D36 -1.10620 -0.00003 0.00014 0.00059 0.00073 -1.10547 D37 0.98912 0.00000 0.00031 0.00119 0.00150 0.99062 D38 -1.09318 -0.00001 0.00009 0.00074 0.00083 -1.09235 D39 0.98627 -0.00001 0.00005 0.00069 0.00074 0.98701 D40 3.08159 0.00001 0.00022 0.00129 0.00151 3.08310 D41 0.99770 0.00002 0.00043 0.00159 0.00202 0.99972 D42 3.07715 0.00002 0.00040 0.00154 0.00193 3.07908 D43 -1.11071 0.00005 0.00056 0.00214 0.00270 -1.10801 D44 3.10322 -0.00004 0.00003 -0.00251 -0.00248 3.10075 D45 -1.08394 -0.00002 0.00008 -0.00187 -0.00179 -1.08573 D46 1.00513 -0.00003 0.00006 -0.00215 -0.00209 1.00304 D47 0.99378 0.00001 0.00020 -0.00171 -0.00151 0.99227 D48 3.08980 0.00003 0.00025 -0.00107 -0.00081 3.08899 D49 -1.10432 0.00001 0.00024 -0.00135 -0.00111 -1.10544 D50 -1.10292 -0.00001 0.00007 -0.00176 -0.00168 -1.10460 D51 0.99310 0.00002 0.00012 -0.00111 -0.00099 0.99211 D52 3.08217 0.00000 0.00011 -0.00140 -0.00129 3.08088 D53 1.26246 0.00006 -0.00082 0.00200 0.00118 1.26364 D54 -1.86680 0.00006 -0.00091 0.00241 0.00150 -1.86530 D55 -2.90662 -0.00001 -0.00109 0.00070 -0.00038 -2.90700 D56 0.24730 -0.00001 -0.00117 0.00111 -0.00006 0.24724 D57 -0.81192 -0.00002 -0.00095 0.00069 -0.00026 -0.81218 D58 2.34200 -0.00002 -0.00104 0.00110 0.00006 2.34206 D59 -3.12950 0.00001 -0.00007 0.00060 0.00053 -3.12897 D60 0.01642 0.00001 -0.00013 0.00064 0.00050 0.01692 D61 0.00036 0.00000 0.00001 0.00021 0.00022 0.00057 D62 -3.13691 0.00000 -0.00005 0.00025 0.00019 -3.13672 D63 3.13030 -0.00001 0.00009 -0.00073 -0.00065 3.12965 D64 -0.01453 0.00000 0.00004 -0.00059 -0.00056 -0.01509 D65 0.00063 0.00000 0.00001 -0.00035 -0.00034 0.00029 D66 3.13899 0.00000 -0.00005 -0.00020 -0.00025 3.13874 D67 -0.00108 0.00000 -0.00001 0.00001 0.00000 -0.00108 D68 -3.13969 0.00000 -0.00005 0.00005 0.00000 -3.13969 D69 3.13625 0.00000 0.00005 -0.00003 0.00002 3.13627 D70 -0.00236 0.00000 0.00001 0.00001 0.00002 -0.00234 D71 0.00080 0.00000 -0.00001 -0.00009 -0.00010 0.00070 D72 -3.13924 0.00000 -0.00004 -0.00003 -0.00008 -3.13932 D73 3.13941 0.00000 0.00003 -0.00013 -0.00010 3.13931 D74 -0.00063 0.00000 0.00000 -0.00008 -0.00008 -0.00072 D75 0.00017 0.00000 0.00003 -0.00005 -0.00002 0.00014 D76 -3.13953 0.00000 -0.00001 0.00007 0.00007 -3.13947 D77 3.14021 0.00000 0.00006 -0.00010 -0.00004 3.14017 D78 0.00051 0.00000 0.00003 0.00002 0.00005 0.00056 D79 -0.00090 0.00000 -0.00003 0.00028 0.00025 -0.00065 D80 -3.13929 0.00000 0.00003 0.00013 0.00016 -3.13913 D81 3.13880 0.00000 0.00001 0.00015 0.00016 3.13896 D82 0.00041 0.00000 0.00006 0.00001 0.00007 0.00048 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.024681 0.001800 NO RMS Displacement 0.006541 0.001200 NO Predicted change in Energy=-2.536840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023669 -0.061092 0.012208 2 6 0 -0.037162 0.032923 1.345656 3 6 0 1.136626 0.022851 2.289229 4 1 0 2.059785 0.015713 1.688806 5 6 0 1.123674 -1.229862 3.192504 6 1 0 1.163022 -2.145525 2.589808 7 1 0 1.975631 -1.237715 3.881462 8 1 0 0.208191 -1.277825 3.795752 9 14 0 1.216335 1.661272 3.296097 10 6 0 -0.356387 1.877637 4.331687 11 1 0 -0.303736 2.785990 4.943376 12 1 0 -1.235364 1.969827 3.682788 13 1 0 -0.535055 1.032691 5.006897 14 6 0 1.385229 3.112877 2.092820 15 1 0 1.392360 4.069905 2.627465 16 1 0 2.312229 3.053292 1.510168 17 1 0 0.552112 3.126114 1.381043 18 6 0 2.730933 1.615333 4.436414 19 6 0 4.030841 1.745008 3.909945 20 6 0 5.159692 1.699171 4.728608 21 6 0 5.015778 1.522275 6.106286 22 6 0 3.739478 1.391506 6.654577 23 6 0 2.615137 1.437601 5.827251 24 1 0 1.630987 1.335605 6.278723 25 1 0 3.618279 1.255427 7.726529 26 1 0 5.892885 1.488174 6.747583 27 1 0 6.150563 1.804045 4.293368 28 1 0 4.170087 1.888883 2.839886 29 6 0 -1.161437 -0.071664 -0.911657 30 1 0 -1.126067 0.765892 -1.622198 31 1 0 -1.189792 -0.990222 -1.513928 32 1 0 -2.103863 -0.003067 -0.357189 33 1 0 1.003790 -0.132498 -0.464374 34 1 0 -1.024575 0.080087 1.813820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338141 0.000000 3 C 2.535851 1.506058 0.000000 4 H 2.638683 2.124909 1.101264 0.000000 5 C 3.562347 2.520519 1.544463 2.165380 0.000000 6 H 3.505283 2.781007 2.189270 2.507377 1.096918 7 H 4.490626 3.477955 2.197308 2.527035 1.095698 8 H 3.978654 2.789486 2.196216 3.088830 1.097415 9 Si 3.895243 2.833196 1.924723 2.450032 2.894473 10 C 4.749843 3.524381 3.137029 4.036022 3.625585 11 H 5.703462 4.538065 4.093174 4.883942 4.607615 12 H 4.379835 3.263353 3.370320 4.318858 4.005428 13 H 5.143486 3.827809 3.346642 4.333263 3.341040 14 C 4.031981 3.473840 3.106226 3.195415 4.487438 15 H 5.077206 4.470323 4.069207 4.214618 5.336571 16 H 4.144970 3.830056 3.342536 3.053280 4.752717 17 H 3.508738 3.149020 3.285833 3.470215 4.752115 18 C 5.450988 4.440626 3.112590 3.249396 3.496531 19 C 5.874672 5.104455 3.737516 3.436420 4.220923 20 C 7.191779 6.420907 4.994565 4.656593 5.218074 21 C 8.035296 7.100280 5.644999 5.524650 5.586847 22 C 7.748441 6.655330 5.263490 5.419692 5.069512 23 C 6.540376 5.393748 4.087189 4.410999 4.035061 24 H 6.618417 5.367948 4.228922 4.795136 4.045212 25 H 8.611921 7.454684 6.102629 6.357664 5.740827 26 H 9.067149 8.152548 6.681773 6.515522 6.540006 27 H 7.703629 7.079112 5.685841 5.168785 5.973785 28 H 5.384324 4.835107 3.603773 3.047478 4.373962 29 C 1.502703 2.523964 3.941535 4.140811 4.838109 30 H 2.162656 3.245167 4.579427 4.655660 5.676771 31 H 2.159830 3.248477 4.571930 4.672169 5.249767 32 H 2.160142 2.678101 4.183894 4.639225 4.952004 33 H 1.092184 2.094553 2.761178 2.402764 3.819860 34 H 2.089150 1.093794 2.213612 3.087563 2.869095 6 7 8 9 10 6 H 0.000000 7 H 1.775619 0.000000 8 H 1.766043 1.769972 0.000000 9 Si 3.872130 3.053409 3.147110 0.000000 10 C 4.639890 3.917452 3.250064 1.895446 0.000000 11 H 5.657782 4.744826 4.253669 2.507814 1.096376 12 H 4.887023 4.542938 3.555820 2.501113 1.096435 13 H 4.338991 3.567196 2.712520 2.527710 1.096250 14 C 5.286509 4.740830 4.854242 1.893030 3.093796 15 H 6.219774 5.484847 5.600479 2.505907 3.281544 16 H 5.432679 4.914171 5.330051 2.515600 4.057665 17 H 5.442840 5.226998 5.034261 2.500878 3.330221 18 C 4.473516 3.003054 3.891662 1.896428 3.100212 19 C 5.010328 3.622338 4.874752 2.881885 4.409447 20 C 5.943865 4.413752 5.852358 4.195663 5.533220 21 C 6.376684 4.670105 6.024286 4.727816 5.668830 22 C 5.972526 4.208816 5.269554 4.209324 4.733736 23 C 5.042665 3.369329 4.158596 2.900589 3.355637 24 H 5.093658 3.533782 3.875502 3.028870 2.834502 25 H 6.631792 4.868120 5.787666 5.055963 5.264035 26 H 7.270658 5.566866 6.977091 5.814880 6.711306 27 H 6.586105 5.181895 6.712476 5.036024 6.507479 28 H 5.037998 3.959310 5.161234 2.997430 4.765980 29 C 4.686606 5.845927 5.048803 5.134401 5.651596 30 H 5.608679 6.627612 5.942324 5.520705 6.105500 31 H 4.869406 6.260303 5.498161 5.996350 6.564328 32 H 4.893614 6.011055 4.921130 5.209630 5.345679 33 H 3.661374 4.588275 4.482569 4.171801 5.375214 34 H 3.215757 3.874659 2.700313 3.117526 3.165014 11 12 13 14 15 11 H 0.000000 12 H 1.767240 0.000000 13 H 1.769633 1.766896 0.000000 14 C 3.329434 3.271402 4.062821 0.000000 15 H 3.144618 3.525474 4.312922 1.096266 0.000000 16 H 4.324539 4.298789 4.941353 1.096523 1.768619 17 H 3.679454 3.135299 4.325641 1.095849 1.774916 18 C 3.291908 4.052793 3.366244 3.089660 3.330015 19 C 4.576044 5.275894 4.749537 3.488879 3.743191 20 C 5.574616 6.485657 5.740365 4.815862 4.922192 21 C 5.589862 6.719406 5.679797 5.640817 5.632208 22 C 4.606558 5.823663 4.595132 5.414356 5.375911 23 C 3.334547 4.439409 3.280343 4.273781 4.320051 24 H 2.762231 3.918812 2.530028 4.554216 4.567825 25 H 5.046856 6.357677 4.969526 6.338400 6.235098 26 H 6.583129 7.774117 6.675018 6.680228 6.625363 27 H 6.560846 7.412976 6.767688 5.409609 5.527192 28 H 5.024397 5.471374 5.250463 3.132365 3.538043 29 C 6.571397 5.028129 6.053200 5.064947 6.016632 30 H 6.918366 5.440982 6.660734 5.061255 5.942946 31 H 7.532706 5.980788 6.858718 6.039436 7.030188 32 H 6.254222 4.579085 5.683957 5.280664 6.141729 33 H 6.282591 5.160671 5.801768 4.149360 5.231696 34 H 4.199481 2.666194 3.367911 3.883659 4.735212 16 17 18 19 20 16 H 0.000000 17 H 1.766348 0.000000 18 C 3.287242 4.045370 0.000000 19 C 3.228648 4.517118 1.408455 0.000000 20 C 4.505558 5.871299 2.447709 1.395212 0.000000 21 C 5.547746 6.695113 2.831545 2.417359 1.396424 22 C 5.591379 6.401433 2.446939 2.782600 2.412680 23 C 4.619461 5.184199 1.406920 2.403077 2.783917 24 H 5.114065 5.325145 2.163846 3.396766 3.871279 25 H 6.601608 7.291505 3.426626 3.869911 3.400058 26 H 6.534616 7.746383 3.918624 3.403728 2.158321 27 H 4.903023 6.447648 3.427820 2.154930 1.087316 28 H 2.564300 4.092518 2.166771 1.088630 2.140696 29 C 5.262788 4.291679 6.826300 7.314909 8.654775 30 H 5.183222 4.172096 7.232204 7.626072 8.984126 31 H 6.144861 5.325346 7.587330 8.009675 9.301508 32 H 5.685966 4.457289 6.998078 7.674554 9.028964 33 H 3.969897 3.772019 5.482304 5.641164 6.898811 34 H 4.479554 3.457096 4.831026 5.720395 7.025851 21 22 23 24 25 21 C 0.000000 22 C 1.395229 0.000000 23 C 2.418285 1.396687 0.000000 24 H 3.394317 2.142458 1.087558 0.000000 25 H 2.156247 1.087330 2.155629 2.460060 0.000000 26 H 1.087079 2.157580 3.404878 4.290323 2.487235 27 H 2.157267 3.399827 3.871216 4.958592 4.301167 28 H 3.393960 3.871005 3.397922 4.310307 4.958330 29 C 9.484206 9.132784 7.871041 7.840894 9.961180 30 H 9.900699 9.621327 8.363139 8.387519 10.495102 31 H 10.143442 9.833352 8.617699 8.607653 10.655822 32 H 9.736142 9.233328 7.911497 7.731525 9.983647 33 H 7.874509 7.777277 6.681781 6.929506 8.709350 34 H 7.549240 6.917294 5.585515 5.344502 7.609050 26 27 28 29 30 26 H 0.000000 27 H 2.487839 0.000000 28 H 4.289370 2.458067 0.000000 29 C 10.529032 9.169292 6.807567 0.000000 30 H 10.947174 9.435096 7.015736 1.098917 0.000000 31 H 11.160615 9.767980 7.481527 1.098765 1.760603 32 H 10.800443 9.645148 7.291311 1.095585 1.774156 33 H 8.862401 7.271560 5.002954 2.211780 2.585334 34 H 8.612547 7.784779 5.595450 2.733127 3.505260 31 32 33 34 31 H 0.000000 32 H 1.774274 0.000000 33 H 2.578577 3.112193 0.000000 34 H 3.499538 2.425914 3.057715 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2087895 0.2944982 0.2915229 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1477747203 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000248 0.000767 -0.000153 Rot= 1.000000 -0.000069 -0.000085 -0.000064 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943500917 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087087 0.001668893 -0.000152984 2 6 -0.000167904 -0.002878230 0.000182392 3 6 0.000059406 0.002958213 -0.000089947 4 1 -0.000043957 -0.001670439 0.000018100 5 6 -0.000057617 -0.000080920 0.000111354 6 1 0.000004125 0.000016521 -0.000008772 7 1 0.000004705 0.000012422 -0.000007418 8 1 0.000020843 0.000054559 -0.000049941 9 14 0.000082355 -0.000052380 -0.000069347 10 6 -0.000024381 -0.000038116 0.000001447 11 1 0.000001774 0.000013754 0.000007463 12 1 0.000000178 0.000004107 0.000007196 13 1 -0.000000144 0.000015365 0.000003496 14 6 -0.000001146 0.000052602 0.000076449 15 1 0.000006525 0.000001290 -0.000018635 16 1 0.000007374 0.000003250 -0.000013114 17 1 -0.000000096 -0.000020277 0.000005408 18 6 -0.000002263 0.000003753 -0.000008698 19 6 -0.000001730 -0.000002133 0.000000418 20 6 0.000005660 -0.000007072 0.000004135 21 6 0.000001784 -0.000007745 -0.000004079 22 6 -0.000002434 -0.000003579 -0.000001081 23 6 -0.000001849 -0.000015227 0.000004882 24 1 0.000001146 -0.000004119 -0.000005739 25 1 0.000001008 -0.000006818 -0.000000546 26 1 0.000000607 -0.000009366 -0.000000143 27 1 0.000000961 -0.000005595 -0.000000288 28 1 0.000001228 -0.000002822 0.000001695 29 6 0.000004204 0.000008131 0.000003929 30 1 0.000009464 -0.000002063 0.000014368 31 1 -0.000006915 -0.000004726 -0.000006896 32 1 -0.000002628 0.000011276 -0.000004262 33 1 -0.000003281 0.000004878 0.000005775 34 1 0.000015910 -0.000017388 -0.000006616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958213 RMS 0.000472526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314000 RMS 0.000158998 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.01D-06 DEPred=-2.54D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.7253D-01 7.1992D-02 Trust test= 1.19D+00 RLast= 2.40D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00105 0.00231 0.00236 0.00307 0.00438 Eigenvalues --- 0.00842 0.01265 0.01506 0.01798 0.02012 Eigenvalues --- 0.02071 0.02098 0.02135 0.02141 0.02144 Eigenvalues --- 0.02148 0.02150 0.02943 0.03280 0.03632 Eigenvalues --- 0.04750 0.05061 0.05311 0.05395 0.05464 Eigenvalues --- 0.05647 0.05750 0.05756 0.05817 0.05865 Eigenvalues --- 0.07127 0.07169 0.13892 0.14256 0.14907 Eigenvalues --- 0.15496 0.15757 0.15954 0.15976 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16028 0.16112 Eigenvalues --- 0.16330 0.16535 0.16810 0.17080 0.17839 Eigenvalues --- 0.18553 0.19084 0.19812 0.19966 0.19977 Eigenvalues --- 0.21872 0.21999 0.22003 0.23475 0.24174 Eigenvalues --- 0.28751 0.31705 0.33492 0.33812 0.33831 Eigenvalues --- 0.34010 0.34040 0.34067 0.34081 0.34091 Eigenvalues --- 0.34102 0.34113 0.34148 0.34222 0.34373 Eigenvalues --- 0.34433 0.34645 0.34942 0.35115 0.35124 Eigenvalues --- 0.35126 0.35152 0.35446 0.41347 0.41486 Eigenvalues --- 0.44800 0.45535 0.46251 0.46365 0.57880 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.02444261D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24896 -0.26544 0.01648 Iteration 1 RMS(Cart)= 0.00404808 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52872 0.00002 -0.00003 0.00005 0.00002 2.52874 R2 2.83970 -0.00001 -0.00001 -0.00001 -0.00002 2.83968 R3 2.06393 0.00000 0.00002 -0.00002 0.00000 2.06393 R4 2.84604 0.00001 0.00001 0.00000 0.00001 2.84605 R5 2.06697 -0.00002 0.00001 -0.00005 -0.00005 2.06693 R6 2.08109 -0.00004 -0.00004 -0.00009 -0.00013 2.08096 R7 2.91861 0.00003 0.00039 0.00000 0.00039 2.91900 R8 3.63720 -0.00004 -0.00031 -0.00002 -0.00032 3.63688 R9 2.07288 -0.00001 0.00000 -0.00004 -0.00004 2.07284 R10 2.07057 0.00000 0.00000 0.00001 0.00001 2.07058 R11 2.07381 -0.00005 0.00000 -0.00016 -0.00016 2.07365 R12 3.58187 0.00003 -0.00002 0.00019 0.00017 3.58204 R13 3.57731 0.00000 -0.00001 -0.00003 -0.00005 3.57726 R14 3.58373 -0.00001 -0.00005 -0.00005 -0.00010 3.58363 R15 2.07185 0.00001 0.00001 0.00004 0.00006 2.07191 R16 2.07196 0.00000 -0.00001 -0.00001 -0.00002 2.07195 R17 2.07161 -0.00001 -0.00001 -0.00003 -0.00004 2.07157 R18 2.07164 -0.00001 0.00001 -0.00003 -0.00002 2.07162 R19 2.07213 0.00001 -0.00001 0.00003 0.00002 2.07215 R20 2.07085 0.00000 0.00000 0.00000 0.00001 2.07086 R21 2.66159 0.00000 -0.00003 -0.00001 -0.00004 2.66156 R22 2.65869 0.00000 0.00002 0.00001 0.00003 2.65873 R23 2.63657 0.00000 0.00000 0.00001 0.00001 2.63658 R24 2.05721 0.00000 0.00000 0.00000 0.00000 2.05722 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63660 0.00000 0.00001 0.00001 0.00001 2.63661 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63936 0.00000 0.00000 -0.00001 -0.00001 2.63935 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05519 0.00000 -0.00001 -0.00001 -0.00002 2.05517 R32 2.07665 -0.00002 0.00002 -0.00007 -0.00005 2.07660 R33 2.07636 0.00001 -0.00003 0.00007 0.00004 2.07641 R34 2.07036 0.00000 0.00001 -0.00001 0.00001 2.07036 A1 2.18620 0.00001 0.00001 0.00004 0.00005 2.18625 A2 2.07170 -0.00001 0.00005 -0.00005 -0.00001 2.07169 A3 2.02528 0.00000 -0.00006 0.00001 -0.00004 2.02524 A4 2.19990 0.00000 -0.00006 -0.00001 -0.00007 2.19983 A5 2.06075 0.00003 0.00000 -0.00001 -0.00001 2.06074 A6 2.02162 -0.00001 0.00007 -0.00002 0.00005 2.02167 A7 1.88787 -0.00001 0.00001 0.00003 0.00003 1.88791 A8 1.94476 -0.00015 -0.00030 0.00011 -0.00019 1.94457 A9 1.93299 0.00023 0.00033 0.00029 0.00061 1.93361 A10 1.89720 -0.00041 -0.00017 0.00032 0.00015 1.89735 A11 1.82969 0.00046 0.00052 -0.00025 0.00027 1.82997 A12 1.96584 -0.00009 -0.00034 -0.00049 -0.00083 1.96501 A13 1.93417 0.00000 -0.00020 0.00008 -0.00012 1.93405 A14 1.94662 -0.00001 -0.00012 0.00004 -0.00008 1.94654 A15 1.94329 -0.00008 0.00023 -0.00066 -0.00043 1.94286 A16 1.88768 0.00001 0.00006 0.00011 0.00017 1.88785 A17 1.87074 0.00004 0.00002 0.00025 0.00027 1.87101 A18 1.87831 0.00004 0.00002 0.00021 0.00023 1.87853 A19 1.92689 -0.00003 -0.00023 -0.00016 -0.00039 1.92651 A20 1.90068 0.00005 0.00017 0.00044 0.00061 1.90129 A21 1.90393 -0.00001 -0.00007 -0.00011 -0.00018 1.90375 A22 1.91111 -0.00001 -0.00010 -0.00015 -0.00025 1.91086 A23 1.91444 0.00002 -0.00008 -0.00007 -0.00015 1.91429 A24 1.90660 -0.00001 0.00031 0.00006 0.00037 1.90697 A25 1.93858 0.00000 -0.00023 -0.00004 -0.00028 1.93831 A26 1.92989 0.00001 0.00023 0.00008 0.00032 1.93021 A27 1.96467 0.00001 0.00000 0.00006 0.00006 1.96472 A28 1.87447 0.00000 -0.00002 -0.00005 -0.00006 1.87441 A29 1.87839 -0.00001 0.00000 -0.00007 -0.00007 1.87833 A30 1.87410 0.00000 0.00001 0.00001 0.00003 1.87412 A31 1.93907 0.00003 0.00009 0.00023 0.00032 1.93939 A32 1.95143 0.00001 0.00007 0.00017 0.00024 1.95167 A33 1.93295 -0.00004 -0.00017 -0.00037 -0.00053 1.93242 A34 1.87662 -0.00001 0.00005 0.00001 0.00005 1.87668 A35 1.88722 0.00000 -0.00004 0.00004 0.00000 1.88722 A36 1.87364 0.00000 0.00000 -0.00008 -0.00008 1.87356 A37 2.10612 0.00001 0.00014 0.00008 0.00021 2.10633 A38 2.13146 -0.00001 -0.00014 -0.00008 -0.00023 2.13123 A39 2.04554 0.00000 0.00001 0.00001 0.00001 2.04555 A40 2.12278 0.00000 0.00000 0.00000 0.00000 2.12279 A41 2.09167 0.00000 -0.00002 0.00000 -0.00002 2.09164 A42 2.06873 0.00000 0.00002 0.00000 0.00002 2.06874 A43 2.09401 0.00000 0.00000 -0.00001 -0.00001 2.09400 A44 2.09356 0.00000 0.00000 0.00000 -0.00001 2.09356 A45 2.09561 0.00000 0.00000 0.00001 0.00001 2.09562 A46 2.08731 0.00000 0.00000 0.00001 0.00000 2.08731 A47 2.09766 0.00000 -0.00001 0.00000 -0.00001 2.09766 A48 2.09821 0.00000 0.00001 0.00000 0.00000 2.09822 A49 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A50 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A51 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A52 2.12174 0.00000 -0.00001 -0.00001 -0.00002 2.12172 A53 2.09059 0.00000 0.00002 -0.00002 0.00001 2.09060 A54 2.07085 0.00001 -0.00001 0.00002 0.00001 2.07086 A55 1.94634 -0.00002 0.00013 -0.00023 -0.00010 1.94624 A56 1.94253 0.00001 -0.00016 0.00018 0.00002 1.94255 A57 1.94637 0.00001 0.00001 0.00004 0.00005 1.94642 A58 1.85832 0.00001 0.00002 0.00001 0.00003 1.85835 A59 1.88304 0.00000 0.00001 0.00000 0.00001 1.88305 A60 1.88342 0.00000 -0.00001 0.00000 -0.00001 1.88340 D1 3.12318 0.00033 0.00026 -0.00114 -0.00088 3.12230 D2 0.02974 -0.00034 0.00011 -0.00020 -0.00009 0.02966 D3 -0.02342 0.00033 -0.00017 -0.00026 -0.00043 -0.02385 D4 -3.11685 -0.00033 -0.00032 0.00068 0.00036 -3.11649 D5 2.09542 0.00000 -0.00005 0.00084 0.00079 2.09622 D6 -2.11532 0.00000 -0.00005 0.00083 0.00078 -2.11454 D7 -0.01103 0.00001 -0.00016 0.00098 0.00082 -0.01021 D8 -1.04129 0.00000 0.00037 -0.00002 0.00035 -1.04093 D9 1.03116 0.00000 0.00037 -0.00003 0.00034 1.03150 D10 3.13545 0.00000 0.00026 0.00012 0.00038 3.13583 D11 0.08726 -0.00131 0.00000 0.00000 0.00000 0.08727 D12 -1.99710 -0.00072 0.00039 -0.00048 -0.00009 -1.99719 D13 2.08324 -0.00066 0.00081 -0.00013 0.00067 2.08391 D14 -3.10154 -0.00066 0.00014 -0.00092 -0.00078 -3.10231 D15 1.09728 -0.00006 0.00053 -0.00140 -0.00087 1.09642 D16 -1.10556 0.00000 0.00095 -0.00105 -0.00011 -1.10567 D17 1.03990 -0.00016 -0.00001 0.00050 0.00049 1.04039 D18 -3.13913 -0.00015 -0.00015 0.00072 0.00057 -3.13855 D19 -1.04065 -0.00016 -0.00005 0.00057 0.00051 -1.04014 D20 -1.03892 0.00020 0.00027 0.00020 0.00047 -1.03845 D21 1.06524 0.00021 0.00013 0.00042 0.00055 1.06579 D22 -3.11947 0.00020 0.00023 0.00026 0.00049 -3.11898 D23 -3.05863 -0.00005 -0.00007 0.00058 0.00052 -3.05811 D24 -0.95447 -0.00004 -0.00021 0.00081 0.00060 -0.95387 D25 1.14400 -0.00005 -0.00011 0.00065 0.00054 1.14455 D26 1.05975 -0.00014 0.00136 0.00248 0.00383 1.06358 D27 -1.03901 -0.00013 0.00151 0.00248 0.00399 -1.03501 D28 -3.11851 -0.00014 0.00107 0.00222 0.00329 -3.11522 D29 3.09202 0.00021 0.00182 0.00251 0.00432 3.09634 D30 0.99326 0.00022 0.00197 0.00251 0.00448 0.99775 D31 -1.08624 0.00021 0.00153 0.00225 0.00378 -1.08246 D32 -1.13130 -0.00005 0.00175 0.00249 0.00424 -1.12707 D33 3.05313 -0.00004 0.00191 0.00249 0.00440 3.05752 D34 0.97362 -0.00005 0.00147 0.00223 0.00370 0.97732 D35 3.09835 -0.00001 0.00019 0.00033 0.00052 3.09887 D36 -1.10547 -0.00002 0.00017 0.00030 0.00047 -1.10501 D37 0.99062 -0.00001 0.00035 0.00041 0.00076 0.99138 D38 -1.09235 0.00002 0.00020 0.00067 0.00087 -1.09148 D39 0.98701 0.00001 0.00018 0.00064 0.00082 0.98784 D40 3.08310 0.00002 0.00036 0.00076 0.00112 3.08422 D41 0.99972 0.00000 0.00047 0.00061 0.00108 1.00081 D42 3.07908 0.00000 0.00045 0.00058 0.00103 3.08012 D43 -1.10801 0.00001 0.00063 0.00069 0.00133 -1.10668 D44 3.10075 -0.00001 -0.00062 -0.00069 -0.00131 3.09944 D45 -1.08573 0.00000 -0.00045 -0.00041 -0.00086 -1.08658 D46 1.00304 -0.00001 -0.00052 -0.00064 -0.00117 1.00187 D47 0.99227 0.00000 -0.00039 -0.00067 -0.00106 0.99121 D48 3.08899 0.00002 -0.00022 -0.00039 -0.00061 3.08838 D49 -1.10544 0.00000 -0.00029 -0.00062 -0.00092 -1.10635 D50 -1.10460 0.00000 -0.00042 -0.00053 -0.00095 -1.10555 D51 0.99211 0.00001 -0.00025 -0.00025 -0.00050 0.99161 D52 3.08088 0.00000 -0.00033 -0.00048 -0.00081 3.08007 D53 1.26364 0.00003 0.00035 0.00132 0.00167 1.26531 D54 -1.86530 0.00003 0.00043 0.00145 0.00189 -1.86342 D55 -2.90700 0.00000 -0.00002 0.00101 0.00099 -2.90602 D56 0.24724 0.00000 0.00006 0.00114 0.00120 0.24844 D57 -0.81218 -0.00001 0.00000 0.00082 0.00082 -0.81136 D58 2.34206 -0.00001 0.00009 0.00095 0.00104 2.34310 D59 -3.12897 0.00000 0.00014 0.00009 0.00022 -3.12875 D60 0.01692 0.00000 0.00013 0.00013 0.00027 0.01719 D61 0.00057 0.00000 0.00005 -0.00004 0.00001 0.00059 D62 -3.13672 0.00000 0.00005 0.00001 0.00006 -3.13666 D63 3.12965 0.00000 -0.00017 -0.00004 -0.00021 3.12944 D64 -0.01509 0.00000 -0.00014 -0.00015 -0.00030 -0.01538 D65 0.00029 0.00000 -0.00008 0.00008 0.00000 0.00029 D66 3.13874 0.00000 -0.00006 -0.00003 -0.00009 3.13865 D67 -0.00108 0.00000 0.00000 0.00001 0.00001 -0.00107 D68 -3.13969 0.00000 0.00000 0.00005 0.00005 -3.13964 D69 3.13627 0.00000 0.00000 -0.00004 -0.00004 3.13623 D70 -0.00234 0.00000 0.00001 0.00000 0.00000 -0.00234 D71 0.00070 0.00000 -0.00002 -0.00001 -0.00004 0.00066 D72 -3.13932 0.00000 -0.00002 0.00000 -0.00002 -3.13933 D73 3.13931 0.00000 -0.00003 -0.00005 -0.00008 3.13923 D74 -0.00072 0.00000 -0.00002 -0.00004 -0.00006 -0.00077 D75 0.00014 0.00000 -0.00001 0.00006 0.00005 0.00019 D76 -3.13947 0.00000 0.00002 0.00001 0.00003 -3.13943 D77 3.14017 0.00000 -0.00001 0.00004 0.00003 3.14019 D78 0.00056 0.00000 0.00001 0.00000 0.00001 0.00056 D79 -0.00065 0.00000 0.00006 -0.00009 -0.00003 -0.00068 D80 -3.13913 0.00000 0.00004 0.00002 0.00006 -3.13907 D81 3.13896 0.00000 0.00004 -0.00005 -0.00001 3.13895 D82 0.00048 0.00000 0.00001 0.00006 0.00007 0.00056 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.014921 0.001800 NO RMS Displacement 0.004048 0.001200 NO Predicted change in Energy=-4.495981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026599 -0.061822 0.011546 2 6 0 -0.036913 0.033990 1.344751 3 6 0 1.134908 0.023050 2.290763 4 1 0 2.059255 0.013535 1.692328 5 6 0 1.117570 -1.228693 3.195660 6 1 0 1.156944 -2.145072 2.594090 7 1 0 1.967735 -1.236990 3.886835 8 1 0 0.200381 -1.274007 3.796363 9 14 0 1.215677 1.661568 3.297062 10 6 0 -0.355933 1.877164 4.334661 11 1 0 -0.302943 2.785940 4.945746 12 1 0 -1.236027 1.968407 3.687157 13 1 0 -0.532944 1.032557 5.010695 14 6 0 1.382221 3.113687 2.094114 15 1 0 1.388541 4.070734 2.628712 16 1 0 2.308710 3.055333 1.510507 17 1 0 0.548410 3.125746 1.383124 18 6 0 2.731430 1.615522 4.435750 19 6 0 4.030791 1.746869 3.908400 20 6 0 5.160358 1.700692 4.726064 21 6 0 5.017707 1.521748 6.103602 22 6 0 3.741948 1.389326 6.652772 23 6 0 2.616890 1.435764 5.826449 24 1 0 1.633190 1.332510 6.278592 25 1 0 3.621737 1.251677 7.724634 26 1 0 5.895371 1.487361 6.744119 27 1 0 6.150786 1.806937 4.290150 28 1 0 4.169024 1.892391 2.838430 29 6 0 -1.156544 -0.072574 -0.914812 30 1 0 -1.118435 0.763571 -1.626831 31 1 0 -1.184882 -0.992263 -1.515396 32 1 0 -2.100081 -0.001604 -0.362529 33 1 0 1.007627 -0.135134 -0.462873 34 1 0 -1.025234 0.082709 1.810778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338151 0.000000 3 C 2.535820 1.506063 0.000000 4 H 2.638635 2.124888 1.101195 0.000000 5 C 3.562358 2.520529 1.544669 2.165620 0.000000 6 H 3.505303 2.781089 2.189349 2.507374 1.096899 7 H 4.490756 3.477958 2.197441 2.527459 1.095706 8 H 3.977993 2.788829 2.196026 3.088711 1.097329 9 Si 3.895971 2.833639 1.924552 2.450062 2.893703 10 C 4.753453 3.526843 3.136537 4.035859 3.621448 11 H 5.706546 4.539952 4.092665 4.883741 4.604121 12 H 4.384766 3.265993 3.369817 4.319693 4.000305 13 H 5.148033 3.831753 3.346471 4.332373 3.336435 14 C 4.032202 3.472754 3.106746 3.198554 4.487729 15 H 5.077644 4.469428 4.069679 4.217527 5.336552 16 H 4.143859 3.828568 3.343852 3.057420 4.755149 17 H 3.509146 3.146909 3.285501 3.473344 4.750829 18 C 5.450062 4.440635 3.112204 3.247236 3.497417 19 C 5.872852 5.104162 3.738240 3.435458 4.224787 20 C 7.189480 6.420499 4.994940 4.654771 5.221837 21 C 8.033181 7.099949 5.644463 5.521456 5.588571 22 C 7.746970 6.655210 5.262176 5.415742 5.068828 23 C 6.539532 5.393817 4.085720 4.407340 4.033404 24 H 6.618244 5.368257 4.226789 4.791141 4.041051 25 H 8.610576 7.454622 6.100885 6.353193 5.738876 26 H 9.064766 8.152145 6.681212 6.512184 6.541857 27 H 7.700933 7.078583 5.686724 5.167746 5.978815 28 H 5.382370 4.834733 3.605584 3.048734 4.379516 29 C 1.502691 2.523995 3.941523 4.140767 4.837787 30 H 2.162558 3.245347 4.579681 4.655866 5.676730 31 H 2.159852 3.248302 4.571557 4.671782 5.248927 32 H 2.160168 2.678196 4.183984 4.639261 4.951741 33 H 1.092183 2.094558 2.761111 2.402689 3.820056 34 H 2.089133 1.093770 2.213631 3.087537 2.868673 6 7 8 9 10 6 H 0.000000 7 H 1.775721 0.000000 8 H 1.766133 1.770055 0.000000 9 Si 3.871450 3.052058 3.146065 0.000000 10 C 4.636461 3.911257 3.244862 1.895535 0.000000 11 H 5.654771 4.739328 4.249422 2.507704 1.096406 12 H 4.882809 4.536357 3.548020 2.501435 1.096427 13 H 4.335093 3.559115 2.707878 2.527820 1.096229 14 C 5.287275 4.741842 4.852448 1.893005 3.093576 15 H 6.220216 5.485460 5.598339 2.506124 3.281036 16 H 5.435525 4.918052 5.330419 2.515766 4.057616 17 H 5.442268 5.226521 5.030177 2.500445 3.329919 18 C 4.473565 3.003558 3.894150 1.896375 3.100078 19 C 5.013343 3.627682 4.879579 2.881992 4.409311 20 C 5.946641 4.418951 5.857863 4.195723 5.532975 21 C 6.377126 4.671940 6.028783 4.727753 5.668463 22 C 5.970521 4.206635 5.272108 4.209151 4.733314 23 C 5.040037 3.365579 4.159763 2.900377 3.355286 24 H 5.088805 3.526294 3.874059 3.028550 2.834101 25 H 6.628393 4.863938 5.789307 5.055742 5.263555 26 H 7.271176 5.568886 6.981929 5.814816 6.710904 27 H 6.590406 5.189034 6.718881 5.036135 6.507250 28 H 5.043158 3.967096 5.166609 2.997646 4.765939 29 C 4.686136 5.845750 5.047757 5.135616 5.656803 30 H 5.608363 6.627760 5.941552 5.522608 6.112355 31 H 4.868367 6.259631 5.496646 5.997103 6.568404 32 H 4.893288 6.010857 4.920113 5.210854 5.351207 33 H 3.661580 4.588665 4.482161 4.172353 5.378194 34 H 3.215353 3.874207 2.699140 3.118255 3.168283 11 12 13 14 15 11 H 0.000000 12 H 1.767216 0.000000 13 H 1.769597 1.766889 0.000000 14 C 3.328513 3.271800 4.062685 0.000000 15 H 3.143320 3.525400 4.312363 1.096255 0.000000 16 H 4.323675 4.299346 4.941451 1.096533 1.768654 17 H 3.678661 3.135637 4.325511 1.095853 1.774912 18 C 3.292019 4.052855 3.365493 3.090004 3.331187 19 C 4.575697 5.276117 4.748998 3.489234 3.744254 20 C 5.574377 6.485734 5.739435 4.816434 4.923677 21 C 5.590002 6.719219 5.678334 5.641544 5.634096 22 C 4.607126 5.823268 4.593300 5.415081 5.377875 23 C 3.335272 4.439060 3.278641 4.274361 4.321740 24 H 2.763611 3.918202 2.527780 4.554715 4.569392 25 H 5.047702 6.357106 4.967379 6.339185 6.237200 26 H 6.583278 7.773883 6.673443 6.681018 6.627360 27 H 6.560402 7.413143 6.766912 5.410119 5.528484 28 H 5.023714 5.471810 5.250387 3.132386 3.538396 29 C 6.576159 5.034882 6.059853 5.064703 6.016729 30 H 6.924866 5.450131 6.668726 5.061794 5.944065 31 H 7.536510 5.986213 6.864021 6.039652 7.030653 32 H 6.259224 4.585574 5.691832 5.278878 6.140191 33 H 6.285175 5.165425 5.804895 4.151306 5.233768 34 H 4.202045 2.668537 3.374023 3.881101 4.732829 16 17 18 19 20 16 H 0.000000 17 H 1.766308 0.000000 18 C 3.287673 4.045353 0.000000 19 C 3.229169 4.517223 1.408436 0.000000 20 C 4.506302 5.871635 2.447699 1.395216 0.000000 21 C 5.548609 6.695546 2.831534 2.417352 1.396417 22 C 5.592195 6.401800 2.446937 2.782597 2.412683 23 C 4.620101 5.184380 1.406938 2.403084 2.783929 24 H 5.114595 5.325228 2.163860 3.396762 3.871281 25 H 6.602469 7.291929 3.426629 3.869907 3.400058 26 H 6.535546 7.746907 3.918611 3.403719 2.158309 27 H 4.903719 6.447998 3.427804 2.154929 1.087316 28 H 2.564485 4.092424 2.166741 1.088633 2.140713 29 C 5.260604 4.291460 6.826018 7.313152 8.652584 30 H 5.180771 4.173497 7.232024 7.623660 8.981132 31 H 6.143639 5.325760 7.586447 8.007725 9.298920 32 H 5.682479 4.454451 6.998720 7.673695 9.028044 33 H 3.970658 3.775173 5.480219 5.638216 6.894962 34 H 4.476811 3.452436 4.832444 5.721262 7.026971 21 22 23 24 25 21 C 0.000000 22 C 1.395236 0.000000 23 C 2.418290 1.396682 0.000000 24 H 3.394317 2.142452 1.087548 0.000000 25 H 2.156251 1.087330 2.155623 2.460059 0.000000 26 H 1.087078 2.157588 3.404881 4.290324 2.487242 27 H 2.157269 3.399836 3.871228 4.958594 4.301173 28 H 3.393963 3.871005 3.397924 4.310294 4.958329 29 C 9.482687 9.132399 7.871371 7.842316 9.961206 30 H 9.898822 9.621161 8.363964 8.389925 10.495589 31 H 10.141079 9.831816 8.616930 8.607691 10.654436 32 H 9.736239 9.234633 7.913236 7.734446 9.985596 33 H 7.870489 7.773860 6.679298 6.927673 8.705865 34 H 7.550914 6.919407 5.587615 5.347016 7.611473 26 27 28 29 30 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.289374 2.458083 0.000000 29 C 10.527208 9.166311 6.805115 0.000000 30 H 10.944869 9.430846 7.012134 1.098892 0.000000 31 H 11.157872 9.764830 7.479395 1.098787 1.760621 32 H 10.800404 9.643394 7.289379 1.095589 1.774142 33 H 8.857949 7.267390 5.000389 2.211741 2.585075 34 H 8.614272 7.785597 5.595654 2.733165 3.505626 31 32 33 34 31 H 0.000000 32 H 1.774288 0.000000 33 H 2.578676 3.112194 0.000000 34 H 3.499212 2.426040 3.057690 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076719 0.2945375 0.2915656 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1443343636 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000333 0.000417 -0.000069 Rot= 1.000000 -0.000051 -0.000064 -0.000044 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943501498 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091975 0.001640428 -0.000135603 2 6 -0.000152330 -0.002909195 0.000173031 3 6 0.000042494 0.002891462 -0.000052459 4 1 -0.000014357 -0.001674419 0.000002381 5 6 -0.000017083 0.000017228 0.000002559 6 1 0.000003713 0.000001701 0.000006103 7 1 -0.000001810 -0.000003677 -0.000006962 8 1 -0.000004019 0.000018999 -0.000017498 9 14 0.000017164 -0.000007445 -0.000031480 10 6 0.000004315 0.000006070 0.000018923 11 1 -0.000006305 0.000001734 0.000002644 12 1 0.000000838 -0.000000916 -0.000008559 13 1 -0.000001046 0.000005471 0.000002956 14 6 0.000005565 0.000025674 0.000039554 15 1 0.000009686 -0.000006265 -0.000002513 16 1 0.000002330 0.000000616 -0.000008373 17 1 0.000002993 -0.000002401 -0.000002661 18 6 -0.000007116 -0.000000933 0.000013940 19 6 -0.000000527 0.000001024 -0.000009632 20 6 0.000002377 -0.000005501 -0.000000086 21 6 -0.000000582 -0.000007116 0.000000652 22 6 0.000001390 -0.000006242 0.000000408 23 6 0.000016060 -0.000004945 -0.000000635 24 1 -0.000002858 -0.000005498 -0.000004864 25 1 0.000001542 -0.000006832 0.000000134 26 1 0.000000501 -0.000008834 0.000001225 27 1 0.000001194 -0.000007683 0.000000180 28 1 0.000002592 -0.000004805 0.000003824 29 6 0.000001707 0.000017660 0.000005948 30 1 -0.000000078 0.000006463 -0.000001680 31 1 -0.000001756 0.000006703 0.000001097 32 1 0.000000197 0.000009116 -0.000002670 33 1 -0.000000591 0.000008072 0.000007176 34 1 0.000001825 0.000004285 0.000002938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909195 RMS 0.000468738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001319068 RMS 0.000158856 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.81D-07 DEPred=-4.50D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.35D-02 DXMaxT set to 3.40D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00104 0.00208 0.00236 0.00255 0.00436 Eigenvalues --- 0.00836 0.01231 0.01507 0.01818 0.02013 Eigenvalues --- 0.02071 0.02098 0.02136 0.02141 0.02144 Eigenvalues --- 0.02147 0.02150 0.03047 0.03373 0.03627 Eigenvalues --- 0.04764 0.05046 0.05402 0.05439 0.05487 Eigenvalues --- 0.05651 0.05684 0.05751 0.05801 0.05865 Eigenvalues --- 0.07134 0.07172 0.13432 0.14168 0.14546 Eigenvalues --- 0.15696 0.15798 0.15954 0.15982 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16015 0.16101 0.16145 Eigenvalues --- 0.16290 0.16457 0.16718 0.16936 0.17878 Eigenvalues --- 0.18669 0.19077 0.19839 0.19942 0.19977 Eigenvalues --- 0.21871 0.22001 0.22005 0.23475 0.24392 Eigenvalues --- 0.30060 0.31722 0.33498 0.33822 0.33865 Eigenvalues --- 0.34011 0.34033 0.34071 0.34080 0.34093 Eigenvalues --- 0.34105 0.34131 0.34150 0.34230 0.34297 Eigenvalues --- 0.34429 0.34637 0.34944 0.35117 0.35124 Eigenvalues --- 0.35126 0.35152 0.35442 0.41350 0.41491 Eigenvalues --- 0.44807 0.45534 0.46253 0.46365 0.57857 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.73387353D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43574 -0.43566 -0.04946 0.04938 Iteration 1 RMS(Cart)= 0.00257936 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52874 0.00001 0.00003 -0.00002 0.00001 2.52875 R2 2.83968 -0.00001 -0.00002 0.00000 -0.00003 2.83965 R3 2.06393 0.00000 -0.00001 0.00000 -0.00001 2.06392 R4 2.84605 -0.00001 -0.00003 0.00000 -0.00003 2.84601 R5 2.06693 0.00000 -0.00003 0.00003 0.00000 2.06692 R6 2.08096 0.00000 -0.00007 0.00006 -0.00001 2.08095 R7 2.91900 -0.00003 0.00001 -0.00001 0.00000 2.91900 R8 3.63688 0.00001 -0.00005 0.00007 0.00003 3.63690 R9 2.07284 -0.00001 0.00000 -0.00003 -0.00003 2.07281 R10 2.07058 0.00000 -0.00001 0.00000 0.00000 2.07058 R11 2.07365 -0.00001 -0.00009 0.00004 -0.00005 2.07360 R12 3.58204 0.00001 0.00009 0.00002 0.00011 3.58215 R13 3.57726 0.00000 -0.00002 0.00000 -0.00002 3.57724 R14 3.58363 0.00000 -0.00003 0.00004 0.00001 3.58364 R15 2.07191 0.00000 0.00003 -0.00002 0.00001 2.07192 R16 2.07195 0.00001 -0.00001 0.00003 0.00002 2.07197 R17 2.07157 0.00000 -0.00002 0.00000 -0.00001 2.07156 R18 2.07162 -0.00001 -0.00001 -0.00002 -0.00003 2.07159 R19 2.07215 0.00000 0.00002 0.00000 0.00002 2.07216 R20 2.07086 0.00000 0.00000 0.00002 0.00002 2.07088 R21 2.66156 0.00000 -0.00001 0.00001 0.00000 2.66156 R22 2.65873 -0.00001 0.00001 -0.00001 0.00000 2.65873 R23 2.63658 0.00000 0.00000 0.00000 0.00001 2.63658 R24 2.05722 0.00000 0.00000 -0.00001 -0.00001 2.05721 R25 2.63885 0.00000 -0.00001 0.00001 0.00000 2.63885 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63661 0.00000 0.00001 -0.00001 0.00000 2.63661 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63935 0.00000 0.00000 0.00000 0.00000 2.63934 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05517 0.00000 -0.00001 0.00001 0.00000 2.05517 R32 2.07660 0.00000 -0.00002 0.00001 -0.00001 2.07660 R33 2.07641 0.00000 0.00001 -0.00001 0.00001 2.07641 R34 2.07036 0.00000 0.00000 -0.00001 -0.00001 2.07036 A1 2.18625 0.00001 0.00002 0.00001 0.00003 2.18628 A2 2.07169 -0.00001 0.00000 -0.00007 -0.00007 2.07162 A3 2.02524 0.00001 -0.00002 0.00005 0.00004 2.02528 A4 2.19983 0.00001 0.00001 -0.00002 0.00000 2.19983 A5 2.06074 0.00003 0.00000 0.00002 0.00003 2.06076 A6 2.02167 -0.00001 -0.00003 0.00001 -0.00002 2.02165 A7 1.88791 0.00000 0.00003 -0.00001 0.00002 1.88793 A8 1.94457 -0.00015 -0.00001 0.00001 0.00000 1.94457 A9 1.93361 0.00019 0.00014 0.00014 0.00028 1.93389 A10 1.89735 -0.00043 0.00036 0.00001 0.00037 1.89772 A11 1.82997 0.00045 -0.00022 -0.00006 -0.00028 1.82968 A12 1.96501 -0.00004 -0.00030 -0.00009 -0.00039 1.96462 A13 1.93405 0.00001 0.00003 0.00003 0.00007 1.93412 A14 1.94654 0.00000 -0.00007 0.00009 0.00002 1.94656 A15 1.94286 -0.00003 -0.00033 0.00005 -0.00028 1.94258 A16 1.88785 -0.00001 0.00010 -0.00014 -0.00004 1.88782 A17 1.87101 0.00001 0.00016 -0.00006 0.00011 1.87112 A18 1.87853 0.00001 0.00013 0.00000 0.00013 1.87867 A19 1.92651 -0.00001 -0.00014 0.00004 -0.00011 1.92640 A20 1.90129 0.00002 0.00026 0.00010 0.00036 1.90165 A21 1.90375 0.00000 -0.00006 -0.00004 -0.00010 1.90365 A22 1.91086 -0.00001 -0.00010 -0.00002 -0.00013 1.91073 A23 1.91429 0.00001 -0.00006 0.00007 0.00001 1.91430 A24 1.90697 -0.00001 0.00010 -0.00014 -0.00004 1.90693 A25 1.93831 0.00001 -0.00007 0.00010 0.00003 1.93834 A26 1.93021 -0.00001 0.00009 -0.00012 -0.00003 1.93017 A27 1.96472 0.00001 0.00003 0.00002 0.00005 1.96477 A28 1.87441 0.00000 -0.00002 0.00000 -0.00002 1.87439 A29 1.87833 -0.00001 -0.00004 0.00001 -0.00003 1.87830 A30 1.87412 0.00000 0.00001 -0.00002 -0.00001 1.87412 A31 1.93939 0.00000 0.00014 -0.00004 0.00010 1.93949 A32 1.95167 0.00001 0.00011 0.00000 0.00012 1.95178 A33 1.93242 -0.00001 -0.00024 0.00006 -0.00018 1.93224 A34 1.87668 0.00000 0.00001 0.00001 0.00002 1.87670 A35 1.88722 0.00000 0.00001 0.00004 0.00005 1.88727 A36 1.87356 0.00000 -0.00003 -0.00007 -0.00011 1.87346 A37 2.10633 -0.00002 0.00008 -0.00009 -0.00001 2.10632 A38 2.13123 0.00002 -0.00008 0.00010 0.00001 2.13125 A39 2.04555 0.00000 0.00000 -0.00001 -0.00001 2.04554 A40 2.12279 0.00000 0.00001 0.00000 0.00000 2.12279 A41 2.09164 0.00000 -0.00001 0.00001 0.00001 2.09165 A42 2.06874 0.00000 0.00000 -0.00001 -0.00001 2.06874 A43 2.09400 0.00000 -0.00001 0.00001 0.00000 2.09400 A44 2.09356 0.00000 0.00000 0.00000 -0.00001 2.09355 A45 2.09562 0.00000 0.00001 0.00000 0.00000 2.09563 A46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A47 2.09766 0.00000 0.00000 0.00001 0.00001 2.09766 A48 2.09822 0.00000 0.00000 -0.00001 -0.00001 2.09821 A49 2.09499 0.00000 0.00000 -0.00001 -0.00001 2.09499 A50 2.09568 0.00000 0.00000 0.00000 -0.00001 2.09567 A51 2.09251 0.00000 0.00000 0.00001 0.00001 2.09253 A52 2.12172 0.00000 -0.00001 0.00002 0.00001 2.12173 A53 2.09060 -0.00001 0.00000 -0.00005 -0.00005 2.09056 A54 2.07086 0.00000 0.00001 0.00002 0.00003 2.07089 A55 1.94624 0.00000 0.00000 0.00001 0.00000 1.94624 A56 1.94255 0.00000 -0.00005 0.00003 -0.00002 1.94253 A57 1.94642 0.00000 0.00003 -0.00001 0.00002 1.94644 A58 1.85835 0.00000 0.00002 -0.00002 0.00000 1.85836 A59 1.88305 0.00000 0.00000 0.00000 0.00001 1.88306 A60 1.88340 0.00000 0.00000 -0.00001 -0.00001 1.88340 D1 3.12230 0.00035 0.00003 0.00021 0.00025 3.12254 D2 0.02966 -0.00033 0.00026 -0.00015 0.00011 0.02977 D3 -0.02385 0.00034 -0.00013 0.00020 0.00007 -0.02378 D4 -3.11649 -0.00034 0.00010 -0.00016 -0.00006 -3.11655 D5 2.09622 0.00000 0.00026 0.00016 0.00042 2.09664 D6 -2.11454 0.00000 0.00025 0.00017 0.00042 -2.11412 D7 -0.01021 0.00000 0.00024 0.00016 0.00040 -0.00981 D8 -1.04093 0.00000 0.00042 0.00018 0.00060 -1.04034 D9 1.03150 0.00000 0.00041 0.00018 0.00059 1.03209 D10 3.13583 0.00000 0.00040 0.00017 0.00057 3.13640 D11 0.08727 -0.00132 0.00000 0.00000 0.00000 0.08727 D12 -1.99719 -0.00070 -0.00046 -0.00001 -0.00047 -1.99766 D13 2.08391 -0.00068 -0.00017 -0.00001 -0.00018 2.08373 D14 -3.10231 -0.00065 -0.00023 0.00036 0.00013 -3.10218 D15 1.09642 -0.00003 -0.00068 0.00034 -0.00034 1.09608 D16 -1.10567 -0.00001 -0.00039 0.00035 -0.00005 -1.10572 D17 1.04039 -0.00015 0.00016 0.00078 0.00094 1.04133 D18 -3.13855 -0.00015 0.00026 0.00069 0.00095 -3.13760 D19 -1.04014 -0.00015 0.00015 0.00079 0.00094 -1.03920 D20 -1.03845 0.00021 -0.00011 0.00078 0.00068 -1.03777 D21 1.06579 0.00021 0.00000 0.00069 0.00069 1.06648 D22 -3.11898 0.00021 -0.00012 0.00080 0.00068 -3.11830 D23 -3.05811 -0.00005 0.00011 0.00091 0.00102 -3.05709 D24 -0.95387 -0.00005 0.00021 0.00082 0.00103 -0.95284 D25 1.14455 -0.00005 0.00010 0.00092 0.00102 1.14557 D26 1.06358 -0.00014 0.00141 0.00095 0.00236 1.06594 D27 -1.03501 -0.00014 0.00146 0.00090 0.00235 -1.03266 D28 -3.11522 -0.00013 0.00121 0.00103 0.00224 -3.11298 D29 3.09634 0.00020 0.00140 0.00097 0.00236 3.09871 D30 0.99775 0.00020 0.00144 0.00091 0.00235 1.00010 D31 -1.08246 0.00021 0.00120 0.00104 0.00224 -1.08022 D32 -1.12707 -0.00006 0.00154 0.00090 0.00243 -1.12463 D33 3.05752 -0.00006 0.00158 0.00084 0.00242 3.05995 D34 0.97732 -0.00005 0.00134 0.00097 0.00231 0.97963 D35 3.09887 0.00000 0.00019 0.00031 0.00050 3.09937 D36 -1.10501 0.00000 0.00018 0.00030 0.00048 -1.10453 D37 0.99138 -0.00001 0.00027 0.00021 0.00048 0.99186 D38 -1.09148 0.00001 0.00036 0.00044 0.00081 -1.09067 D39 0.98784 0.00001 0.00035 0.00043 0.00078 0.98862 D40 3.08422 0.00001 0.00044 0.00034 0.00078 3.08500 D41 1.00081 0.00000 0.00038 0.00030 0.00069 1.00149 D42 3.08012 0.00000 0.00037 0.00029 0.00066 3.08078 D43 -1.10668 0.00000 0.00046 0.00020 0.00067 -1.10602 D44 3.09944 0.00000 -0.00058 0.00038 -0.00019 3.09925 D45 -1.08658 0.00000 -0.00039 0.00037 -0.00002 -1.08660 D46 1.00187 0.00000 -0.00052 0.00032 -0.00020 1.00168 D47 0.99121 0.00000 -0.00050 0.00029 -0.00021 0.99101 D48 3.08838 0.00001 -0.00032 0.00028 -0.00003 3.08834 D49 -1.10635 0.00000 -0.00045 0.00023 -0.00021 -1.10657 D50 -1.10555 0.00000 -0.00043 0.00031 -0.00012 -1.10567 D51 0.99161 0.00000 -0.00024 0.00030 0.00006 0.99167 D52 3.08007 0.00000 -0.00037 0.00025 -0.00012 3.07994 D53 1.26531 0.00001 0.00090 0.00027 0.00117 1.26648 D54 -1.86342 0.00001 0.00101 0.00017 0.00118 -1.86224 D55 -2.90602 0.00001 0.00065 0.00033 0.00098 -2.90504 D56 0.24844 0.00000 0.00076 0.00022 0.00099 0.24943 D57 -0.81136 0.00000 0.00055 0.00026 0.00081 -0.81055 D58 2.34310 0.00000 0.00066 0.00015 0.00081 2.34391 D59 -3.12875 0.00000 0.00011 -0.00013 -0.00002 -3.12877 D60 0.01719 0.00000 0.00014 -0.00015 0.00000 0.01718 D61 0.00059 0.00000 0.00000 -0.00003 -0.00003 0.00056 D62 -3.13666 0.00000 0.00004 -0.00004 -0.00001 -3.13667 D63 3.12944 0.00000 -0.00011 0.00012 0.00001 3.12945 D64 -0.01538 0.00000 -0.00014 0.00016 0.00002 -0.01536 D65 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D66 3.13865 0.00000 -0.00003 0.00006 0.00003 3.13868 D67 -0.00107 0.00000 0.00000 0.00000 0.00001 -0.00106 D68 -3.13964 0.00000 0.00003 -0.00002 0.00001 -3.13962 D69 3.13623 0.00000 -0.00003 0.00002 -0.00001 3.13622 D70 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D71 0.00066 0.00000 -0.00001 0.00003 0.00002 0.00068 D72 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13933 D73 3.13923 0.00000 -0.00004 0.00005 0.00001 3.13924 D74 -0.00077 0.00000 -0.00002 0.00002 0.00000 -0.00078 D75 0.00019 0.00000 0.00002 -0.00004 -0.00002 0.00017 D76 -3.13943 0.00000 0.00001 -0.00003 -0.00002 -3.13945 D77 3.14019 0.00000 0.00000 -0.00001 -0.00001 3.14018 D78 0.00056 0.00000 0.00000 0.00000 -0.00001 0.00056 D79 -0.00068 0.00000 -0.00001 0.00001 0.00000 -0.00067 D80 -3.13907 0.00000 0.00002 -0.00002 -0.00001 -3.13908 D81 3.13895 0.00000 -0.00001 0.00001 0.00000 3.13895 D82 0.00056 0.00000 0.00002 -0.00003 -0.00001 0.00055 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010161 0.001800 NO RMS Displacement 0.002580 0.001200 NO Predicted change in Energy=-1.166234D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028473 -0.062349 0.011257 2 6 0 -0.036808 0.034039 1.344340 3 6 0 1.133681 0.022502 2.291966 4 1 0 2.058854 0.011988 1.694836 5 6 0 1.113693 -1.228532 3.197787 6 1 0 1.153828 -2.145424 2.597078 7 1 0 1.962358 -1.236792 3.890800 8 1 0 0.195121 -1.272600 3.796416 9 14 0 1.215040 1.661307 3.297774 10 6 0 -0.355940 1.876862 4.336443 11 1 0 -0.302937 2.786048 4.946928 12 1 0 -1.236543 1.967315 3.689502 13 1 0 -0.532119 1.032624 5.013146 14 6 0 1.380578 3.113550 2.094855 15 1 0 1.386990 4.070597 2.629418 16 1 0 2.306644 3.055468 1.510534 17 1 0 0.546285 3.125306 1.384412 18 6 0 2.731572 1.615450 4.435442 19 6 0 4.030496 1.748038 3.907329 20 6 0 5.160636 1.702050 4.724218 21 6 0 5.019015 1.522038 6.101723 22 6 0 3.743711 1.388346 6.651639 23 6 0 2.618082 1.434613 5.826086 24 1 0 1.634733 1.330358 6.278764 25 1 0 3.624308 1.249842 7.723481 26 1 0 5.897121 1.487795 6.741642 27 1 0 6.150701 1.809278 4.287721 28 1 0 4.167931 1.894417 2.837379 29 6 0 -1.153340 -0.072190 -0.916783 30 1 0 -1.113100 0.763390 -1.629344 31 1 0 -1.182016 -0.992277 -1.516746 32 1 0 -2.097581 0.000407 -0.365923 33 1 0 1.010123 -0.136719 -0.461699 34 1 0 -1.025716 0.083887 1.808993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338157 0.000000 3 C 2.535808 1.506045 0.000000 4 H 2.638638 2.124884 1.101191 0.000000 5 C 3.562536 2.520516 1.544667 2.165890 0.000000 6 H 3.506009 2.781551 2.189384 2.507497 1.096883 7 H 4.491111 3.477949 2.197452 2.528047 1.095704 8 H 3.977425 2.788148 2.195803 3.088739 1.097303 9 Si 3.896168 2.833906 1.924565 2.449834 2.893344 10 C 4.755581 3.528529 3.136480 4.035725 3.619369 11 H 5.708243 4.541256 4.092661 4.883602 4.602519 12 H 4.387401 3.267522 3.369475 4.319912 3.997353 13 H 5.150934 3.834402 3.346648 4.331976 3.334224 14 C 4.031861 3.472123 3.107151 3.199963 4.487913 15 H 5.077556 4.469051 4.070026 4.218667 5.336525 16 H 4.142303 3.827325 3.344453 3.059107 4.756323 17 H 3.509249 3.146035 3.285740 3.475195 4.750389 18 C 5.449327 4.440686 3.112110 3.245700 3.498223 19 C 5.871377 5.103887 3.738772 3.434585 4.227430 20 C 7.187781 6.420222 4.995308 4.653442 5.224563 21 C 8.031785 7.099871 5.644349 5.519371 5.590172 22 C 7.746108 6.655365 5.261609 5.413225 5.068939 23 C 6.539053 5.394079 4.085035 4.404978 4.032802 24 H 6.618258 5.368707 4.225647 4.788567 4.038789 25 H 8.609894 7.454889 6.100077 6.350393 5.738243 26 H 9.063226 8.152041 6.681097 6.510035 6.543587 27 H 7.698884 7.078151 5.687363 5.166868 5.982282 28 H 5.380614 4.834252 3.606691 3.049123 4.383044 29 C 1.502677 2.524006 3.941510 4.140752 4.838001 30 H 2.162546 3.245483 4.579696 4.655757 5.676932 31 H 2.159825 3.248176 4.571490 4.671835 5.249087 32 H 2.160164 2.678231 4.184007 4.639268 4.952029 33 H 1.092179 2.094517 2.761031 2.402622 3.820290 34 H 2.089152 1.093768 2.213600 3.087519 2.868495 6 7 8 9 10 6 H 0.000000 7 H 1.775682 0.000000 8 H 1.766169 1.770118 0.000000 9 Si 3.871166 3.051088 3.145901 0.000000 10 C 4.635037 3.907421 3.242593 1.895594 0.000000 11 H 5.653616 4.736053 4.247865 2.507789 1.096412 12 H 4.880767 4.532084 3.543747 2.501470 1.096438 13 H 4.333565 3.554198 2.706172 2.527906 1.096222 14 C 5.287764 4.742295 4.851693 1.892994 3.093478 15 H 6.220476 5.485481 5.597516 2.506181 3.280886 16 H 5.436804 4.920131 5.330662 2.515851 4.057613 17 H 5.442451 5.226389 5.028187 2.500296 3.329732 18 C 4.473593 3.003933 3.896508 1.896381 3.100140 19 C 5.015080 3.631347 4.883304 2.881991 4.409258 20 C 5.948302 4.422710 5.862226 4.195727 5.532950 21 C 6.377498 4.673593 6.032777 4.727763 5.668532 22 C 5.969463 4.205568 5.274981 4.209168 4.733489 23 C 5.038571 3.363289 4.161647 2.900393 3.355507 24 H 5.085974 3.521358 3.874264 3.028526 2.834441 25 H 6.626546 4.861571 5.791707 5.055765 5.263796 26 H 7.271624 5.570730 6.986197 5.814827 6.710971 27 H 6.592927 5.194065 6.723711 5.036133 6.507174 28 H 5.046075 3.972243 5.170394 2.997644 4.765806 29 C 4.687062 5.846086 5.047135 5.135828 5.659596 30 H 5.609172 6.628058 5.941008 5.522951 6.115859 31 H 4.869237 6.260066 5.495887 5.997249 6.570706 32 H 4.894448 6.011111 4.919562 5.211020 5.354124 33 H 3.662194 4.589244 4.481740 4.172353 5.379852 34 H 3.215792 3.873848 2.698212 3.118607 3.170388 11 12 13 14 15 11 H 0.000000 12 H 1.767219 0.000000 13 H 1.769577 1.766888 0.000000 14 C 3.328032 3.272013 4.062645 0.000000 15 H 3.142733 3.525690 4.312124 1.096238 0.000000 16 H 4.323343 4.299552 4.941534 1.096542 1.768658 17 H 3.678015 3.135739 4.325504 1.095861 1.774936 18 C 3.292440 4.052921 3.365279 3.089957 3.331272 19 C 4.575682 5.276100 4.748906 3.488804 3.743723 20 C 5.574520 6.485746 5.739257 4.816090 4.923272 21 C 5.590567 6.719307 5.677994 5.641465 5.634151 22 C 4.608141 5.823434 4.592812 5.415257 5.378370 23 C 3.336412 4.439245 3.278145 4.274615 4.322348 24 H 2.765390 3.918445 2.526990 4.555158 4.570341 25 H 5.049002 6.357328 4.966788 6.339492 6.237927 26 H 6.583857 7.773973 6.673081 6.680934 6.627408 27 H 6.560341 7.413111 6.766795 5.409609 5.527792 28 H 5.023332 5.471724 5.250440 3.131608 3.537321 29 C 6.578435 5.038290 6.063875 5.063560 6.015937 30 H 6.927833 5.454796 6.673283 5.060765 5.943494 31 H 7.538408 5.988921 6.867465 6.038904 7.030161 32 H 6.261543 4.588746 5.696536 5.276806 6.138464 33 H 6.286488 5.167876 5.806875 4.151802 5.234361 34 H 4.203655 2.669843 3.377918 3.879539 4.731606 16 17 18 19 20 16 H 0.000000 17 H 1.766253 0.000000 18 C 3.287750 4.045236 0.000000 19 C 3.228880 4.516825 1.408434 0.000000 20 C 4.506082 5.871303 2.447701 1.395220 0.000000 21 C 5.548637 6.695432 2.831539 2.417356 1.396417 22 C 5.592442 6.401894 2.446943 2.782599 2.412682 23 C 4.620406 5.184521 1.406938 2.403077 2.783921 24 H 5.115025 5.325527 2.163832 3.396740 3.871273 25 H 6.602820 7.292146 3.426638 3.869910 3.400055 26 H 6.535565 7.746793 3.918617 3.403725 2.158313 27 H 4.903318 6.447528 3.427803 2.154928 1.087316 28 H 2.563775 4.091763 2.166739 1.088627 2.140708 29 C 5.257909 4.290478 6.825466 7.311460 8.650729 30 H 5.177558 4.173121 7.231123 7.621081 8.978229 31 H 6.141614 5.325245 7.585839 8.006261 9.297218 32 H 5.679057 4.451820 6.998728 7.672564 9.027006 33 H 3.969979 3.776782 5.478638 5.635901 6.892138 34 H 4.474818 3.449883 4.833336 5.721687 7.027655 21 22 23 24 25 21 C 0.000000 22 C 1.395235 0.000000 23 C 2.418284 1.396681 0.000000 24 H 3.394326 2.142472 1.087548 0.000000 25 H 2.156246 1.087330 2.155629 2.460102 0.000000 26 H 1.087079 2.157583 3.404874 4.290338 2.487229 27 H 2.157272 3.399837 3.871219 4.958587 4.301171 28 H 3.393958 3.871001 3.397915 4.310265 4.958326 29 C 9.481506 9.132102 7.871491 7.843238 9.961317 30 H 9.896857 9.620492 8.363953 8.391079 10.495476 31 H 10.139805 9.831209 8.616712 8.608059 10.654090 32 H 9.736105 9.235434 7.914253 7.736329 9.986969 33 H 7.867731 7.771609 6.677639 6.926492 8.703659 34 H 7.552124 6.921002 5.589165 5.348881 7.613366 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289372 2.458072 0.000000 29 C 10.525874 9.163831 6.802735 0.000000 30 H 10.942640 9.427002 7.008575 1.098889 0.000000 31 H 11.156429 9.762648 7.477523 1.098790 1.760624 32 H 10.800235 9.641711 7.287322 1.095586 1.774142 33 H 8.854938 7.264258 4.998118 2.211750 2.584892 34 H 8.615548 7.786015 5.595495 2.733222 3.505927 31 32 33 34 31 H 0.000000 32 H 1.774281 0.000000 33 H 2.578872 3.112202 0.000000 34 H 3.499014 2.426133 3.057671 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2069483 0.2945672 0.2915994 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1398147798 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000293 -0.000022 0.000054 Rot= 1.000000 -0.000029 -0.000046 -0.000045 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943501655 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101734 0.001654444 -0.000118708 2 6 -0.000157653 -0.002896781 0.000171296 3 6 0.000053439 0.002923181 -0.000052022 4 1 -0.000011387 -0.001706191 0.000004981 5 6 0.000005223 0.000035775 -0.000025256 6 1 -0.000002964 -0.000006307 0.000001681 7 1 -0.000001660 -0.000008014 0.000000505 8 1 -0.000006417 0.000001734 -0.000003102 9 14 -0.000010953 0.000008571 0.000001173 10 6 0.000010783 0.000013308 0.000011457 11 1 -0.000003038 -0.000000340 -0.000001633 12 1 0.000001292 -0.000001957 -0.000006043 13 1 0.000000395 0.000001566 0.000000826 14 6 0.000003724 0.000000420 0.000003074 15 1 0.000008324 -0.000003120 0.000007664 16 1 -0.000000028 -0.000001200 -0.000002972 17 1 0.000004888 0.000008571 0.000000243 18 6 -0.000002528 -0.000005667 0.000008963 19 6 0.000001542 0.000000199 -0.000005484 20 6 0.000000315 -0.000006071 -0.000000926 21 6 0.000000563 -0.000008293 0.000000823 22 6 0.000000109 -0.000005485 0.000000730 23 6 0.000009879 -0.000005551 -0.000002007 24 1 -0.000002593 -0.000003192 -0.000000682 25 1 0.000000400 -0.000006616 0.000000000 26 1 0.000000745 -0.000008593 0.000000521 27 1 0.000001427 -0.000007746 0.000000550 28 1 0.000002416 -0.000004345 0.000002350 29 6 0.000001098 0.000005821 0.000002230 30 1 -0.000000322 0.000007949 -0.000000608 31 1 -0.000003680 0.000008270 -0.000002081 32 1 -0.000001286 0.000008015 -0.000000360 33 1 -0.000000223 0.000002048 0.000001054 34 1 -0.000003566 0.000005597 0.000001762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923181 RMS 0.000471470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327003 RMS 0.000159663 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.57D-07 DEPred=-1.17D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.34D-03 DXMaxT set to 3.40D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00103 0.00179 0.00236 0.00247 0.00439 Eigenvalues --- 0.00804 0.01259 0.01507 0.01830 0.02009 Eigenvalues --- 0.02071 0.02096 0.02135 0.02141 0.02144 Eigenvalues --- 0.02147 0.02150 0.02884 0.03160 0.03684 Eigenvalues --- 0.04751 0.05015 0.05404 0.05451 0.05538 Eigenvalues --- 0.05629 0.05743 0.05771 0.05850 0.05881 Eigenvalues --- 0.07138 0.07176 0.13436 0.14162 0.14460 Eigenvalues --- 0.15735 0.15919 0.15961 0.15972 0.15995 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16016 0.16081 0.16135 Eigenvalues --- 0.16268 0.16575 0.16909 0.17457 0.17892 Eigenvalues --- 0.18362 0.19089 0.19836 0.19960 0.19977 Eigenvalues --- 0.21882 0.22000 0.22008 0.23478 0.24242 Eigenvalues --- 0.28878 0.31724 0.33452 0.33826 0.33860 Eigenvalues --- 0.34003 0.34058 0.34066 0.34080 0.34091 Eigenvalues --- 0.34110 0.34123 0.34155 0.34232 0.34367 Eigenvalues --- 0.34433 0.34679 0.34944 0.35123 0.35124 Eigenvalues --- 0.35126 0.35152 0.35499 0.41349 0.41479 Eigenvalues --- 0.44795 0.45535 0.46255 0.46367 0.57870 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.49492514D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61160 -0.75662 0.10365 0.06276 -0.02139 Iteration 1 RMS(Cart)= 0.00122975 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52875 0.00000 0.00000 0.00000 0.00000 2.52875 R2 2.83965 0.00000 -0.00001 -0.00002 -0.00002 2.83963 R3 2.06392 0.00000 -0.00001 0.00001 0.00000 2.06392 R4 2.84601 -0.00001 -0.00001 -0.00003 -0.00004 2.84598 R5 2.06692 0.00000 0.00001 0.00000 0.00001 2.06693 R6 2.08095 0.00000 0.00002 -0.00001 0.00001 2.08096 R7 2.91900 -0.00003 -0.00006 -0.00005 -0.00011 2.91889 R8 3.63690 0.00001 0.00008 -0.00002 0.00006 3.63696 R9 2.07281 0.00000 -0.00002 0.00003 0.00001 2.07282 R10 2.07058 0.00000 0.00000 0.00001 0.00001 2.07059 R11 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 R12 3.58215 0.00000 0.00004 -0.00004 0.00000 3.58216 R13 3.57724 0.00000 0.00000 0.00000 0.00000 3.57724 R14 3.58364 0.00000 0.00003 -0.00001 0.00001 3.58365 R15 2.07192 0.00000 -0.00001 -0.00001 -0.00001 2.07191 R16 2.07197 0.00000 0.00002 0.00000 0.00002 2.07199 R17 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 R18 2.07159 0.00000 -0.00002 0.00001 -0.00001 2.07158 R19 2.07216 0.00000 0.00001 0.00000 0.00000 2.07217 R20 2.07088 0.00000 0.00001 -0.00001 0.00000 2.07088 R21 2.66156 0.00000 0.00001 0.00000 0.00001 2.66157 R22 2.65873 0.00000 -0.00001 -0.00001 -0.00001 2.65871 R23 2.63658 0.00000 0.00000 0.00000 0.00000 2.63658 R24 2.05721 0.00000 -0.00001 0.00000 -0.00001 2.05720 R25 2.63885 0.00000 0.00000 0.00000 0.00000 2.63885 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63661 0.00000 0.00000 0.00000 0.00000 2.63661 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05517 0.00000 0.00000 0.00001 0.00001 2.05518 R32 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R33 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R34 2.07036 0.00000 -0.00001 0.00001 0.00000 2.07036 A1 2.18628 0.00000 0.00001 -0.00001 0.00000 2.18628 A2 2.07162 0.00000 -0.00005 0.00002 -0.00003 2.07159 A3 2.02528 0.00000 0.00004 -0.00001 0.00003 2.02531 A4 2.19983 0.00001 0.00000 0.00001 0.00001 2.19984 A5 2.06076 0.00003 0.00001 -0.00001 0.00001 2.06077 A6 2.02165 -0.00001 -0.00001 -0.00001 -0.00002 2.02163 A7 1.88793 0.00001 0.00000 0.00004 0.00004 1.88796 A8 1.94457 -0.00014 0.00005 0.00001 0.00006 1.94463 A9 1.93389 0.00016 0.00008 0.00002 0.00010 1.93399 A10 1.89772 -0.00046 0.00012 -0.00007 0.00006 1.89778 A11 1.82968 0.00046 -0.00017 -0.00001 -0.00018 1.82950 A12 1.96462 -0.00001 -0.00009 0.00001 -0.00008 1.96455 A13 1.93412 0.00001 0.00006 0.00002 0.00008 1.93419 A14 1.94656 0.00001 0.00006 0.00002 0.00008 1.94664 A15 1.94258 -0.00001 -0.00009 0.00000 -0.00010 1.94248 A16 1.88782 -0.00001 -0.00007 0.00000 -0.00007 1.88775 A17 1.87112 0.00000 0.00001 -0.00002 -0.00002 1.87110 A18 1.87867 0.00000 0.00003 -0.00001 0.00002 1.87869 A19 1.92640 0.00000 0.00002 0.00001 0.00003 1.92643 A20 1.90165 0.00001 0.00011 0.00003 0.00013 1.90179 A21 1.90365 0.00000 -0.00003 -0.00005 -0.00009 1.90356 A22 1.91073 0.00000 -0.00003 0.00000 -0.00002 1.91071 A23 1.91430 0.00001 0.00004 0.00003 0.00006 1.91436 A24 1.90693 -0.00001 -0.00010 -0.00001 -0.00012 1.90681 A25 1.93834 0.00001 0.00008 0.00002 0.00010 1.93844 A26 1.93017 -0.00001 -0.00009 -0.00003 -0.00012 1.93005 A27 1.96477 0.00000 0.00002 -0.00001 0.00001 1.96479 A28 1.87439 0.00000 0.00000 0.00001 0.00001 1.87440 A29 1.87830 0.00000 -0.00001 0.00002 0.00002 1.87832 A30 1.87412 0.00000 -0.00001 -0.00001 -0.00002 1.87409 A31 1.93949 -0.00001 0.00000 -0.00008 -0.00007 1.93942 A32 1.95178 0.00000 0.00002 0.00001 0.00003 1.95181 A33 1.93224 0.00001 0.00000 0.00007 0.00007 1.93231 A34 1.87670 0.00000 0.00000 0.00001 0.00001 1.87671 A35 1.88727 0.00000 0.00003 -0.00001 0.00002 1.88729 A36 1.87346 -0.00001 -0.00005 -0.00001 -0.00006 1.87340 A37 2.10632 -0.00001 -0.00005 -0.00001 -0.00006 2.10626 A38 2.13125 0.00001 0.00006 0.00000 0.00006 2.13131 A39 2.04554 0.00000 -0.00001 0.00001 0.00000 2.04555 A40 2.12279 0.00000 0.00000 0.00000 -0.00001 2.12279 A41 2.09165 0.00000 0.00001 0.00001 0.00002 2.09166 A42 2.06874 0.00000 -0.00001 0.00000 -0.00001 2.06873 A43 2.09400 0.00000 0.00000 0.00000 0.00000 2.09401 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A47 2.09766 0.00000 0.00001 -0.00001 0.00000 2.09766 A48 2.09821 0.00000 -0.00001 0.00000 0.00000 2.09821 A49 2.09499 0.00000 -0.00001 0.00000 -0.00001 2.09498 A50 2.09567 0.00000 0.00000 0.00001 0.00000 2.09567 A51 2.09253 0.00000 0.00001 0.00000 0.00000 2.09253 A52 2.12173 0.00000 0.00001 0.00000 0.00001 2.12174 A53 2.09056 0.00000 -0.00003 0.00000 -0.00003 2.09053 A54 2.07089 0.00000 0.00002 0.00000 0.00002 2.07092 A55 1.94624 0.00000 -0.00002 0.00001 -0.00001 1.94624 A56 1.94253 0.00000 0.00003 -0.00002 0.00002 1.94254 A57 1.94644 0.00000 0.00000 0.00000 0.00000 1.94644 A58 1.85836 0.00000 -0.00001 0.00000 0.00000 1.85836 A59 1.88306 0.00000 0.00000 0.00000 0.00000 1.88306 A60 1.88340 0.00000 -0.00001 0.00000 0.00000 1.88339 D1 3.12254 0.00034 0.00008 0.00002 0.00009 3.12264 D2 0.02977 -0.00034 -0.00005 0.00006 0.00001 0.02978 D3 -0.02378 0.00034 0.00011 -0.00001 0.00010 -0.02368 D4 -3.11655 -0.00034 -0.00002 0.00003 0.00002 -3.11653 D5 2.09664 0.00000 0.00019 -0.00008 0.00010 2.09674 D6 -2.11412 0.00000 0.00018 -0.00008 0.00010 -2.11401 D7 -0.00981 0.00000 0.00020 -0.00009 0.00011 -0.00970 D8 -1.04034 0.00000 0.00015 -0.00006 0.00010 -1.04024 D9 1.03209 0.00000 0.00015 -0.00005 0.00010 1.03219 D10 3.13640 0.00000 0.00016 -0.00006 0.00010 3.13651 D11 0.08727 -0.00133 0.00000 0.00000 0.00000 0.08727 D12 -1.99766 -0.00068 -0.00018 0.00005 -0.00013 -1.99779 D13 2.08373 -0.00068 -0.00017 0.00002 -0.00014 2.08359 D14 -3.10218 -0.00066 0.00013 -0.00005 0.00008 -3.10210 D15 1.09608 -0.00002 -0.00005 0.00001 -0.00005 1.09603 D16 -1.10572 -0.00001 -0.00004 -0.00002 -0.00006 -1.10578 D17 1.04133 -0.00015 0.00053 -0.00023 0.00030 1.04163 D18 -3.13760 -0.00015 0.00052 -0.00021 0.00031 -3.13729 D19 -1.03920 -0.00015 0.00054 -0.00021 0.00033 -1.03887 D20 -1.03777 0.00021 0.00042 -0.00024 0.00018 -1.03759 D21 1.06648 0.00021 0.00041 -0.00021 0.00020 1.06668 D22 -3.11830 0.00022 0.00043 -0.00022 0.00022 -3.11808 D23 -3.05709 -0.00006 0.00060 -0.00019 0.00041 -3.05668 D24 -0.95284 -0.00006 0.00060 -0.00017 0.00043 -0.95241 D25 1.14557 -0.00006 0.00062 -0.00017 0.00045 1.14601 D26 1.06594 -0.00014 0.00076 0.00034 0.00110 1.06704 D27 -1.03266 -0.00014 0.00072 0.00031 0.00103 -1.03164 D28 -3.11298 -0.00014 0.00080 0.00034 0.00114 -3.11184 D29 3.09871 0.00021 0.00070 0.00039 0.00109 3.09980 D30 1.00010 0.00021 0.00066 0.00036 0.00102 1.00112 D31 -1.08022 0.00021 0.00074 0.00039 0.00113 -1.07909 D32 -1.12463 -0.00007 0.00070 0.00031 0.00101 -1.12363 D33 3.05995 -0.00007 0.00065 0.00028 0.00093 3.06088 D34 0.97963 -0.00006 0.00074 0.00031 0.00105 0.98068 D35 3.09937 0.00000 0.00021 0.00027 0.00048 3.09985 D36 -1.10453 0.00000 0.00021 0.00027 0.00048 -1.10405 D37 0.99186 0.00000 0.00015 0.00023 0.00038 0.99224 D38 -1.09067 0.00001 0.00034 0.00031 0.00065 -1.09003 D39 0.98862 0.00001 0.00033 0.00031 0.00064 0.98926 D40 3.08500 0.00000 0.00027 0.00027 0.00054 3.08555 D41 1.00149 0.00000 0.00022 0.00031 0.00053 1.00202 D42 3.08078 0.00000 0.00021 0.00031 0.00052 3.08131 D43 -1.10602 0.00000 0.00015 0.00027 0.00042 -1.10559 D44 3.09925 0.00001 0.00018 0.00036 0.00054 3.09979 D45 -1.08660 0.00000 0.00020 0.00032 0.00052 -1.08608 D46 1.00168 0.00001 0.00014 0.00037 0.00051 1.00219 D47 0.99101 0.00000 0.00011 0.00033 0.00043 0.99144 D48 3.08834 0.00000 0.00012 0.00029 0.00042 3.08876 D49 -1.10657 0.00000 0.00007 0.00034 0.00041 -1.10616 D50 -1.10567 0.00000 0.00014 0.00030 0.00044 -1.10522 D51 0.99167 0.00000 0.00016 0.00027 0.00043 0.99210 D52 3.07994 0.00000 0.00010 0.00031 0.00042 3.08036 D53 1.26648 0.00000 0.00035 0.00017 0.00052 1.26700 D54 -1.86224 0.00000 0.00030 0.00014 0.00045 -1.86180 D55 -2.90504 0.00000 0.00038 0.00017 0.00054 -2.90449 D56 0.24943 0.00000 0.00033 0.00014 0.00047 0.24990 D57 -0.81055 0.00000 0.00030 0.00018 0.00048 -0.81007 D58 2.34391 0.00000 0.00025 0.00015 0.00040 2.34432 D59 -3.12877 0.00000 -0.00007 -0.00001 -0.00008 -3.12886 D60 0.01718 0.00000 -0.00007 -0.00001 -0.00008 0.01710 D61 0.00056 0.00000 -0.00003 0.00002 -0.00001 0.00055 D62 -3.13667 0.00000 -0.00003 0.00002 -0.00001 -3.13668 D63 3.12945 0.00000 0.00007 0.00002 0.00009 3.12955 D64 -0.01536 0.00000 0.00008 -0.00001 0.00007 -0.01529 D65 0.00031 0.00000 0.00003 -0.00001 0.00002 0.00033 D66 3.13868 0.00000 0.00004 -0.00003 0.00000 3.13868 D67 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D68 -3.13962 0.00000 0.00000 0.00001 0.00000 -3.13962 D69 3.13622 0.00000 0.00000 -0.00001 0.00000 3.13622 D70 -0.00234 0.00000 0.00000 0.00001 0.00001 -0.00233 D71 0.00068 0.00000 0.00002 -0.00001 0.00001 0.00069 D72 -3.13933 0.00000 0.00000 0.00003 0.00003 -3.13930 D73 3.13924 0.00000 0.00003 -0.00003 0.00000 3.13924 D74 -0.00078 0.00000 0.00001 0.00001 0.00002 -0.00076 D75 0.00017 0.00000 -0.00002 0.00002 0.00000 0.00017 D76 -3.13945 0.00000 -0.00002 0.00002 0.00000 -3.13945 D77 3.14018 0.00000 0.00000 -0.00002 -0.00002 3.14017 D78 0.00056 0.00000 0.00000 -0.00001 -0.00002 0.00054 D79 -0.00067 0.00000 -0.00001 -0.00001 -0.00002 -0.00069 D80 -3.13908 0.00000 -0.00002 0.00002 0.00000 -3.13908 D81 3.13895 0.00000 0.00000 -0.00002 -0.00002 3.13893 D82 0.00055 0.00000 -0.00001 0.00001 0.00000 0.00055 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004797 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-2.461818D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029400 -0.062531 0.011146 2 6 0 -0.036765 0.034034 1.344173 3 6 0 1.133036 0.022163 2.292613 4 1 0 2.058653 0.011228 1.696165 5 6 0 1.111911 -1.228591 3.198695 6 1 0 1.152367 -2.145695 2.598322 7 1 0 1.959906 -1.236955 3.892537 8 1 0 0.192733 -1.272211 3.796423 9 14 0 1.214610 1.661124 3.298211 10 6 0 -0.356078 1.876800 4.337300 11 1 0 -0.303214 2.786301 4.947316 12 1 0 -1.236859 1.966656 3.690501 13 1 0 -0.531860 1.032835 5.014444 14 6 0 1.379899 3.113373 2.095265 15 1 0 1.386954 4.070347 2.629941 16 1 0 2.305591 3.055046 1.510372 17 1 0 0.545220 3.125495 1.385282 18 6 0 2.731536 1.615349 4.435369 19 6 0 4.030217 1.748526 3.906793 20 6 0 5.160679 1.702715 4.723243 21 6 0 5.019640 1.522299 6.100757 22 6 0 3.744591 1.388018 6.651121 23 6 0 2.618640 1.434098 5.826000 24 1 0 1.635480 1.329383 6.278995 25 1 0 3.625640 1.249200 7.722972 26 1 0 5.897998 1.488219 6.740339 27 1 0 6.150543 1.810403 4.286402 28 1 0 4.167209 1.895232 2.836834 29 6 0 -1.151758 -0.071915 -0.917714 30 1 0 -1.110562 0.763510 -1.630403 31 1 0 -1.180523 -0.992097 -1.517528 32 1 0 -2.096344 0.001303 -0.367528 33 1 0 1.011360 -0.137424 -0.461084 34 1 0 -1.025976 0.084391 1.808140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338157 0.000000 3 C 2.535799 1.506026 0.000000 4 H 2.638674 2.124899 1.101199 0.000000 5 C 3.562583 2.520502 1.544608 2.165888 0.000000 6 H 3.506295 2.781752 2.189392 2.507501 1.096889 7 H 4.491250 3.477969 2.197464 2.528194 1.095711 8 H 3.977226 2.787916 2.195681 3.088683 1.097301 9 Si 3.896217 2.834012 1.924598 2.449717 2.893252 10 C 4.756596 3.529384 3.136540 4.035700 3.618682 11 H 5.708963 4.541873 4.092765 4.883588 4.602131 12 H 4.388469 3.268104 3.369205 4.319893 3.996022 13 H 5.152459 3.835832 3.346894 4.331906 3.333613 14 C 4.031597 3.471801 3.107325 3.200514 4.487987 15 H 5.077571 4.469004 4.070143 4.218953 5.336467 16 H 4.141016 3.826325 3.344424 3.059464 4.756559 17 H 3.509677 3.146033 3.286251 3.476462 4.750544 18 C 5.448905 4.440668 3.112048 3.244874 3.498648 19 C 5.870480 5.103611 3.738926 3.433969 4.228610 20 C 7.186793 6.419972 4.995411 4.652622 5.225833 21 C 8.031036 7.099807 5.644295 5.518261 5.591038 22 C 7.745709 6.655495 5.261404 5.411979 5.069210 23 C 6.538852 5.394268 4.084777 4.403825 4.032726 24 H 6.618372 5.369059 4.225224 4.787372 4.038020 25 H 8.609636 7.455126 6.099794 6.349048 5.738237 26 H 9.062412 8.151974 6.681052 6.508899 6.544535 27 H 7.697668 7.077780 5.687563 5.166228 5.983846 28 H 5.379481 4.833787 3.607045 3.049033 4.384525 29 C 1.502665 2.523998 3.941489 4.140775 4.838070 30 H 2.162531 3.245501 4.579670 4.655739 5.676974 31 H 2.159826 3.248147 4.571482 4.671911 5.249185 32 H 2.160152 2.678220 4.183979 4.639282 4.952119 33 H 1.092180 2.094497 2.761000 2.402633 3.820306 34 H 2.089161 1.093773 2.213576 3.087528 2.868471 6 7 8 9 10 6 H 0.000000 7 H 1.775647 0.000000 8 H 1.766160 1.770136 0.000000 9 Si 3.871123 3.050829 3.145934 0.000000 10 C 4.634643 3.906029 3.241914 1.895595 0.000000 11 H 5.653413 4.735067 4.247592 2.507860 1.096406 12 H 4.879824 4.530259 3.541921 2.501388 1.096448 13 H 4.333281 3.552396 2.705891 2.527916 1.096221 14 C 5.287971 4.742568 4.851458 1.892994 3.093452 15 H 6.220548 5.485425 5.597300 2.506121 3.280988 16 H 5.437027 4.920923 5.330605 2.515875 4.057618 17 H 5.442934 5.226723 5.027689 2.500352 3.329562 18 C 4.473697 3.004283 3.897662 1.896388 3.100215 19 C 5.015882 3.633110 4.885010 2.881954 4.409237 20 C 5.949127 4.424554 5.864271 4.195702 5.532980 21 C 6.377855 4.674579 6.034756 4.727768 5.668668 22 C 5.969249 4.205397 5.276534 4.209204 4.733726 23 C 5.038132 3.362548 4.162729 2.900441 3.355765 24 H 5.084970 3.519449 3.874658 3.028574 2.834810 25 H 6.626042 4.860850 5.793112 5.055814 5.264098 26 H 7.272046 5.571815 6.988324 5.814832 6.711115 27 H 6.594095 5.196437 6.725927 5.036094 6.507159 28 H 5.047301 3.974580 5.172037 2.997585 4.765696 29 C 4.687437 5.846220 5.046925 5.135868 5.660898 30 H 5.609495 6.628160 5.940806 5.522985 6.117363 31 H 4.869639 6.260276 5.495668 5.997298 6.571856 32 H 4.894894 6.011207 4.919370 5.211052 5.355504 33 H 3.662376 4.589414 4.481546 4.172335 5.380657 34 H 3.216030 3.873778 2.697941 3.118753 3.171457 11 12 13 14 15 11 H 0.000000 12 H 1.767229 0.000000 13 H 1.769584 1.766881 0.000000 14 C 3.327768 3.272180 4.062643 0.000000 15 H 3.142558 3.526287 4.312097 1.096233 0.000000 16 H 4.323271 4.299594 4.941557 1.096543 1.768662 17 H 3.677360 3.135721 4.325522 1.095862 1.774947 18 C 3.292860 4.052950 3.365175 3.089835 3.330839 19 C 4.575838 5.276027 4.748858 3.488355 3.742732 20 C 5.574809 6.485732 5.739211 4.815654 4.922256 21 C 5.591145 6.719417 5.677922 5.641205 5.633429 22 C 4.608999 5.823653 4.592701 5.415204 5.378032 23 C 3.337329 4.439465 3.278000 4.274672 4.322228 24 H 2.766679 3.918769 2.526735 4.555385 4.570585 25 H 5.050033 6.357630 4.966663 6.339525 6.237752 26 H 6.584450 7.774098 6.673018 6.680648 6.626634 27 H 6.560500 7.413044 6.766769 5.409053 5.526572 28 H 5.023228 5.471545 5.250425 3.130957 3.536065 29 C 6.579362 5.039708 6.065908 5.062943 6.015750 30 H 6.928916 5.456695 6.675434 5.060124 5.943340 31 H 7.539242 5.990071 6.869335 6.038454 7.030063 32 H 6.262516 4.590090 5.698885 5.275851 6.138022 33 H 6.287055 5.168878 5.807963 4.151918 5.234582 34 H 4.204418 2.670332 3.379953 3.878841 4.731325 16 17 18 19 20 16 H 0.000000 17 H 1.766216 0.000000 18 C 3.287820 4.045188 0.000000 19 C 3.228647 4.516555 1.408440 0.000000 20 C 4.505871 5.871010 2.447702 1.395219 0.000000 21 C 5.548604 6.695250 2.831536 2.417357 1.396419 22 C 5.592584 6.401864 2.446940 2.782604 2.412685 23 C 4.620619 5.184580 1.406930 2.403076 2.783917 24 H 5.115342 5.325702 2.163810 3.396733 3.871275 25 H 6.603030 7.292172 3.426634 3.869914 3.400058 26 H 6.535510 7.746583 3.918614 3.403726 2.158315 27 H 4.902972 6.447140 3.427805 2.154928 1.087317 28 H 2.563259 4.091376 2.166750 1.088623 2.140697 29 C 5.256115 4.290333 6.825124 7.310454 8.649658 30 H 5.175491 4.173121 7.230555 7.619606 8.976602 31 H 6.140076 5.325322 7.585509 8.005378 9.296240 32 H 5.677050 4.450931 6.998671 7.671856 9.026359 33 H 3.969073 3.777962 5.477815 5.634594 6.890588 34 H 4.473566 3.449025 4.833741 5.721781 7.027909 21 22 23 24 25 21 C 0.000000 22 C 1.395235 0.000000 23 C 2.418279 1.396680 0.000000 24 H 3.394337 2.142491 1.087554 0.000000 25 H 2.156247 1.087329 2.155630 2.460129 0.000000 26 H 1.087079 2.157583 3.404870 4.290353 2.487229 27 H 2.157274 3.399840 3.871216 4.958589 4.301174 28 H 3.393951 3.871001 3.397914 4.310256 4.958326 29 C 9.480855 9.131971 7.871572 7.843784 9.961442 30 H 9.895755 9.620091 8.363885 8.391634 10.495385 31 H 10.139155 9.830998 8.616697 8.608421 10.654081 32 H 9.735984 9.235851 7.914782 7.737350 9.987720 33 H 7.866304 7.770520 6.676859 6.926017 8.702640 34 H 7.552722 6.921865 5.590002 5.349943 7.614430 26 27 28 29 30 26 H 0.000000 27 H 2.487849 0.000000 28 H 4.289363 2.458059 0.000000 29 C 10.525154 9.162398 6.801302 0.000000 30 H 10.941409 9.424871 7.006559 1.098889 0.000000 31 H 11.155707 9.761359 7.476321 1.098790 1.760622 32 H 10.800103 9.640698 7.286084 1.095586 1.774142 33 H 8.853386 7.262496 4.996733 2.211760 2.584868 34 H 8.616190 7.786098 5.595224 2.733228 3.505986 31 32 33 34 31 H 0.000000 32 H 1.774280 0.000000 33 H 2.578932 3.112206 0.000000 34 H 3.498969 2.426134 3.057666 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2065808 0.2945868 0.2916169 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1379831858 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000176 -0.000029 0.000052 Rot= 1.000000 -0.000015 -0.000022 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943501698 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109919 0.001651844 -0.000112056 2 6 -0.000168517 -0.002892429 0.000173390 3 6 0.000077618 0.002954738 -0.000060232 4 1 -0.000016906 -0.001711867 0.000002591 5 6 -0.000000257 0.000011371 -0.000011965 6 1 -0.000005025 -0.000001596 -0.000001936 7 1 -0.000003408 -0.000002160 -0.000000828 8 1 -0.000004595 -0.000003588 0.000001950 9 14 -0.000007017 0.000006887 0.000006716 10 6 0.000003642 0.000005520 0.000000364 11 1 0.000001065 0.000001515 -0.000001544 12 1 0.000000795 -0.000000185 0.000000090 13 1 0.000001592 0.000001938 0.000000944 14 6 0.000002349 -0.000005154 -0.000006189 15 1 0.000007602 0.000000107 0.000007100 16 1 0.000000382 -0.000001628 -0.000000252 17 1 0.000003154 0.000008625 0.000003909 18 6 0.000002536 -0.000003757 -0.000001438 19 6 0.000001243 -0.000002812 0.000000799 20 6 0.000000432 -0.000006982 0.000000795 21 6 0.000000650 -0.000006994 0.000001040 22 6 0.000001121 -0.000006502 0.000000570 23 6 0.000000453 -0.000005126 -0.000000277 24 1 0.000000381 -0.000001985 0.000001060 25 1 0.000000316 -0.000006860 0.000000259 26 1 0.000000745 -0.000009295 0.000000302 27 1 0.000001229 -0.000007820 0.000000853 28 1 0.000001073 -0.000003469 0.000000933 29 6 -0.000001988 0.000006161 -0.000001225 30 1 -0.000001202 0.000007899 -0.000000582 31 1 -0.000003098 0.000007955 -0.000002306 32 1 -0.000001503 0.000007586 -0.000000361 33 1 -0.000001865 0.000002537 -0.000001576 34 1 -0.000002917 0.000005528 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954738 RMS 0.000473310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328453 RMS 0.000159799 Search for a local minimum. Step number 7 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.31D-08 DEPred=-2.46D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 4.14D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00101 0.00146 0.00235 0.00246 0.00415 Eigenvalues --- 0.00616 0.01251 0.01515 0.01836 0.02024 Eigenvalues --- 0.02071 0.02100 0.02137 0.02141 0.02144 Eigenvalues --- 0.02148 0.02151 0.02961 0.03171 0.03665 Eigenvalues --- 0.04759 0.05006 0.05314 0.05420 0.05483 Eigenvalues --- 0.05637 0.05749 0.05770 0.05850 0.05866 Eigenvalues --- 0.07140 0.07178 0.13885 0.14136 0.14557 Eigenvalues --- 0.15223 0.15750 0.15955 0.15981 0.15993 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16016 0.16098 0.16114 Eigenvalues --- 0.16334 0.16714 0.16779 0.17467 0.17939 Eigenvalues --- 0.18772 0.19073 0.19822 0.19977 0.20081 Eigenvalues --- 0.21886 0.21998 0.22005 0.23480 0.24398 Eigenvalues --- 0.28681 0.31706 0.33508 0.33831 0.33852 Eigenvalues --- 0.34012 0.34051 0.34069 0.34081 0.34092 Eigenvalues --- 0.34118 0.34126 0.34188 0.34236 0.34428 Eigenvalues --- 0.34518 0.34765 0.34942 0.35117 0.35124 Eigenvalues --- 0.35126 0.35152 0.35495 0.41348 0.41494 Eigenvalues --- 0.44815 0.45535 0.46259 0.46367 0.57937 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.44331034D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88154 -1.03072 0.12043 0.04741 -0.01866 Iteration 1 RMS(Cart)= 0.00081173 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52875 0.00000 -0.00001 0.00000 0.00000 2.52875 R2 2.83963 0.00000 -0.00001 0.00001 0.00000 2.83962 R3 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R4 2.84598 0.00000 -0.00003 0.00000 -0.00002 2.84595 R5 2.06693 0.00000 0.00001 0.00000 0.00001 2.06694 R6 2.08096 0.00000 0.00002 0.00000 0.00001 2.08098 R7 2.91889 -0.00001 -0.00007 0.00001 -0.00006 2.91882 R8 3.63696 0.00000 0.00003 0.00000 0.00003 3.63699 R9 2.07282 0.00000 0.00001 0.00000 0.00001 2.07283 R10 2.07059 0.00000 0.00001 0.00000 0.00001 2.07060 R11 2.07360 0.00000 0.00001 0.00000 0.00001 2.07361 R12 3.58216 0.00000 -0.00002 0.00001 -0.00002 3.58214 R13 3.57724 0.00000 0.00000 0.00000 0.00000 3.57724 R14 3.58365 0.00000 0.00001 0.00000 0.00001 3.58367 R15 2.07191 0.00000 -0.00001 0.00000 -0.00001 2.07190 R16 2.07199 0.00000 0.00001 0.00000 0.00001 2.07200 R17 2.07156 0.00000 0.00000 0.00000 0.00000 2.07155 R18 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07088 0.00000 0.00000 -0.00001 -0.00001 2.07087 R21 2.66157 0.00000 0.00001 0.00000 0.00001 2.66157 R22 2.65871 0.00000 -0.00001 0.00000 -0.00001 2.65871 R23 2.63658 0.00000 0.00000 0.00000 0.00000 2.63658 R24 2.05720 0.00000 -0.00001 0.00000 -0.00001 2.05719 R25 2.63885 0.00000 0.00000 0.00000 0.00000 2.63885 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63661 0.00000 0.00000 0.00000 0.00000 2.63661 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05518 0.00000 0.00001 0.00000 0.00001 2.05519 R32 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R33 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R34 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A1 2.18628 0.00000 0.00000 0.00000 -0.00001 2.18628 A2 2.07159 0.00000 -0.00002 0.00001 -0.00001 2.07158 A3 2.02531 0.00000 0.00002 0.00000 0.00001 2.02532 A4 2.19984 0.00001 0.00001 0.00000 0.00001 2.19986 A5 2.06077 0.00002 0.00000 -0.00001 -0.00001 2.06076 A6 2.02163 -0.00001 -0.00001 0.00000 0.00000 2.02162 A7 1.88796 0.00001 0.00003 0.00000 0.00003 1.88799 A8 1.94463 -0.00014 0.00003 0.00001 0.00004 1.94467 A9 1.93399 0.00015 0.00005 -0.00001 0.00004 1.93403 A10 1.89778 -0.00046 -0.00003 0.00002 -0.00001 1.89777 A11 1.82950 0.00047 -0.00008 -0.00003 -0.00011 1.82940 A12 1.96455 -0.00001 -0.00001 0.00001 0.00000 1.96454 A13 1.93419 0.00000 0.00004 -0.00001 0.00004 1.93423 A14 1.94664 0.00000 0.00006 -0.00004 0.00003 1.94667 A15 1.94248 0.00001 -0.00001 0.00003 0.00002 1.94250 A16 1.88775 0.00000 -0.00006 0.00001 -0.00005 1.88770 A17 1.87110 0.00000 -0.00004 0.00001 -0.00003 1.87107 A18 1.87869 0.00000 -0.00001 0.00000 -0.00001 1.87868 A19 1.92643 0.00000 0.00004 0.00000 0.00004 1.92647 A20 1.90179 0.00000 0.00006 0.00001 0.00007 1.90185 A21 1.90356 0.00000 -0.00006 -0.00002 -0.00008 1.90349 A22 1.91071 0.00000 0.00000 0.00000 0.00000 1.91071 A23 1.91436 0.00000 0.00005 0.00000 0.00005 1.91441 A24 1.90681 0.00000 -0.00008 0.00000 -0.00008 1.90674 A25 1.93844 0.00000 0.00007 0.00000 0.00007 1.93850 A26 1.93005 0.00000 -0.00009 0.00002 -0.00007 1.92998 A27 1.96479 0.00000 0.00000 -0.00001 0.00000 1.96478 A28 1.87440 0.00000 0.00001 0.00000 0.00001 1.87441 A29 1.87832 0.00000 0.00002 0.00000 0.00002 1.87834 A30 1.87409 0.00000 -0.00002 0.00000 -0.00002 1.87407 A31 1.93942 -0.00001 -0.00008 -0.00002 -0.00010 1.93932 A32 1.95181 0.00000 0.00001 0.00000 0.00000 1.95182 A33 1.93231 0.00001 0.00009 0.00002 0.00011 1.93242 A34 1.87671 0.00000 0.00001 0.00000 0.00001 1.87671 A35 1.88729 0.00000 0.00001 0.00000 0.00000 1.88730 A36 1.87340 0.00000 -0.00003 0.00001 -0.00003 1.87337 A37 2.10626 0.00000 -0.00005 0.00002 -0.00003 2.10623 A38 2.13131 0.00000 0.00005 -0.00001 0.00003 2.13134 A39 2.04555 0.00000 0.00000 0.00000 0.00000 2.04554 A40 2.12279 0.00000 0.00000 0.00000 0.00000 2.12278 A41 2.09166 0.00000 0.00001 -0.00001 0.00001 2.09167 A42 2.06873 0.00000 -0.00001 0.00001 0.00000 2.06873 A43 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.09563 0.00000 0.00000 0.00000 0.00000 2.09562 A46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A47 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A49 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A50 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A51 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A52 2.12174 0.00000 0.00000 0.00000 0.00001 2.12175 A53 2.09053 0.00000 -0.00002 0.00000 -0.00001 2.09051 A54 2.07092 0.00000 0.00002 -0.00001 0.00001 2.07092 A55 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A56 1.94254 0.00000 0.00001 0.00001 0.00001 1.94256 A57 1.94644 0.00000 -0.00001 0.00000 -0.00001 1.94643 A58 1.85836 0.00000 0.00000 0.00000 0.00000 1.85835 A59 1.88306 0.00000 0.00000 0.00000 -0.00001 1.88305 A60 1.88339 0.00000 0.00000 0.00000 0.00000 1.88339 D1 3.12264 0.00034 0.00008 -0.00002 0.00006 3.12269 D2 0.02978 -0.00034 0.00000 -0.00001 -0.00002 0.02976 D3 -0.02368 0.00034 0.00008 -0.00002 0.00005 -0.02362 D4 -3.11653 -0.00034 -0.00001 -0.00001 -0.00002 -3.11655 D5 2.09674 0.00000 0.00000 0.00001 0.00001 2.09675 D6 -2.11401 0.00000 0.00001 0.00001 0.00002 -2.11400 D7 -0.00970 0.00000 0.00001 0.00001 0.00002 -0.00968 D8 -1.04024 0.00000 0.00001 0.00001 0.00001 -1.04023 D9 1.03219 0.00000 0.00001 0.00001 0.00002 1.03221 D10 3.13651 0.00000 0.00001 0.00001 0.00002 3.13653 D11 0.08727 -0.00133 0.00000 0.00000 0.00000 0.08727 D12 -1.99779 -0.00068 0.00000 -0.00003 -0.00003 -1.99782 D13 2.08359 -0.00068 -0.00005 -0.00004 -0.00009 2.08350 D14 -3.10210 -0.00066 0.00008 -0.00001 0.00007 -3.10203 D15 1.09603 -0.00001 0.00008 -0.00004 0.00004 1.09607 D16 -1.10578 -0.00001 0.00003 -0.00005 -0.00002 -1.10580 D17 1.04163 -0.00015 0.00011 0.00010 0.00020 1.04183 D18 -3.13729 -0.00015 0.00011 0.00008 0.00019 -3.13710 D19 -1.03887 -0.00015 0.00014 0.00007 0.00021 -1.03866 D20 -1.03759 0.00022 0.00007 0.00008 0.00015 -1.03744 D21 1.06668 0.00022 0.00007 0.00007 0.00014 1.06682 D22 -3.11808 0.00022 0.00010 0.00006 0.00016 -3.11793 D23 -3.05668 -0.00006 0.00019 0.00010 0.00029 -3.05639 D24 -0.95241 -0.00007 0.00019 0.00009 0.00028 -0.95213 D25 1.14601 -0.00006 0.00022 0.00007 0.00029 1.14631 D26 1.06704 -0.00014 0.00061 0.00008 0.00070 1.06774 D27 -1.03164 -0.00014 0.00056 0.00008 0.00064 -1.03100 D28 -3.11184 -0.00014 0.00066 0.00008 0.00074 -3.11110 D29 3.09980 0.00021 0.00063 0.00006 0.00069 3.10049 D30 1.00112 0.00021 0.00058 0.00006 0.00063 1.00175 D31 -1.07909 0.00021 0.00068 0.00005 0.00073 -1.07835 D32 -1.12363 -0.00007 0.00054 0.00007 0.00061 -1.12301 D33 3.06088 -0.00007 0.00049 0.00007 0.00055 3.06143 D34 0.98068 -0.00007 0.00059 0.00007 0.00066 0.98133 D35 3.09985 0.00000 0.00035 0.00021 0.00056 3.10041 D36 -1.10405 0.00000 0.00035 0.00022 0.00057 -1.10348 D37 0.99224 0.00000 0.00027 0.00022 0.00049 0.99273 D38 -1.09003 0.00000 0.00044 0.00022 0.00066 -1.08936 D39 0.98926 0.00000 0.00044 0.00023 0.00067 0.98993 D40 3.08555 0.00000 0.00036 0.00023 0.00059 3.08614 D41 1.00202 0.00000 0.00037 0.00023 0.00060 1.00262 D42 3.08131 0.00000 0.00037 0.00024 0.00060 3.08191 D43 -1.10559 0.00000 0.00029 0.00024 0.00053 -1.10507 D44 3.09979 0.00000 0.00049 0.00042 0.00091 3.10070 D45 -1.08608 0.00000 0.00045 0.00040 0.00085 -1.08523 D46 1.00219 0.00001 0.00047 0.00042 0.00090 1.00308 D47 0.99144 0.00000 0.00042 0.00041 0.00083 0.99227 D48 3.08876 0.00000 0.00037 0.00040 0.00077 3.08953 D49 -1.10616 0.00000 0.00040 0.00042 0.00081 -1.10534 D50 -1.10522 0.00000 0.00041 0.00041 0.00081 -1.10441 D51 0.99210 0.00000 0.00036 0.00039 0.00075 0.99285 D52 3.08036 0.00000 0.00039 0.00041 0.00080 3.08116 D53 1.26700 0.00000 0.00026 0.00008 0.00033 1.26733 D54 -1.86180 0.00000 0.00019 0.00013 0.00032 -1.86147 D55 -2.90449 0.00000 0.00030 0.00007 0.00037 -2.90413 D56 0.24990 0.00000 0.00023 0.00013 0.00036 0.25025 D57 -0.81007 0.00000 0.00027 0.00007 0.00035 -0.80973 D58 2.34432 0.00000 0.00021 0.00013 0.00034 2.34465 D59 -3.12886 0.00000 -0.00007 0.00006 -0.00001 -3.12886 D60 0.01710 0.00000 -0.00007 0.00005 -0.00002 0.01708 D61 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D62 -3.13668 0.00000 -0.00001 0.00000 -0.00001 -3.13669 D63 3.12955 0.00000 0.00007 -0.00007 0.00001 3.12956 D64 -0.01529 0.00000 0.00006 -0.00005 0.00001 -0.01528 D65 0.00033 0.00000 0.00001 -0.00001 0.00000 0.00033 D66 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D67 -0.00107 0.00000 -0.00001 0.00000 -0.00001 -0.00108 D68 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D69 3.13622 0.00000 0.00000 0.00001 0.00001 3.13622 D70 -0.00233 0.00000 0.00001 0.00000 0.00000 -0.00233 D71 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 D72 -3.13930 0.00000 0.00002 -0.00002 0.00001 -3.13930 D73 3.13924 0.00000 0.00000 0.00001 0.00001 3.13925 D74 -0.00076 0.00000 0.00002 -0.00001 0.00001 -0.00075 D75 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00017 D76 -3.13945 0.00000 0.00001 -0.00002 -0.00001 -3.13946 D77 3.14017 0.00000 -0.00002 0.00001 0.00000 3.14016 D78 0.00054 0.00000 -0.00001 0.00001 -0.00001 0.00054 D79 -0.00069 0.00000 -0.00001 0.00001 0.00000 -0.00069 D80 -3.13908 0.00000 0.00000 0.00000 0.00001 -3.13907 D81 3.13893 0.00000 -0.00001 0.00002 0.00001 3.13894 D82 0.00055 0.00000 0.00000 0.00001 0.00001 0.00055 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003004 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-1.376527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030015 -0.062645 0.011098 2 6 0 -0.036719 0.034041 1.344087 3 6 0 1.132635 0.021966 2.293058 4 1 0 2.058545 0.010764 1.697057 5 6 0 1.110824 -1.228643 3.199265 6 1 0 1.151541 -2.145855 2.599064 7 1 0 1.958400 -1.237047 3.893626 8 1 0 0.191280 -1.272104 3.796451 9 14 0 1.214302 1.661039 3.298496 10 6 0 -0.356201 1.876812 4.337827 11 1 0 -0.303547 2.786661 4.947332 12 1 0 -1.237124 1.966002 3.691118 13 1 0 -0.531590 1.033147 5.015444 14 6 0 1.379460 3.113252 2.095487 15 1 0 1.387475 4.070145 2.630298 16 1 0 2.304678 3.054462 1.509892 17 1 0 0.544278 3.125975 1.386110 18 6 0 2.731485 1.615328 4.435323 19 6 0 4.030013 1.748891 3.906459 20 6 0 5.160679 1.703146 4.722631 21 6 0 5.020011 1.522420 6.100143 22 6 0 3.745126 1.387752 6.650786 23 6 0 2.618968 1.433766 5.825941 24 1 0 1.635932 1.328753 6.279142 25 1 0 3.626461 1.248682 7.722636 26 1 0 5.898532 1.488397 6.739506 27 1 0 6.150417 1.811127 4.285575 28 1 0 4.166721 1.895837 2.836500 29 6 0 -1.150732 -0.071751 -0.918283 30 1 0 -1.108972 0.763601 -1.631025 31 1 0 -1.179523 -0.991973 -1.518036 32 1 0 -2.095537 0.001804 -0.368518 33 1 0 1.012170 -0.137861 -0.460678 34 1 0 -1.026131 0.084740 1.807601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338156 0.000000 3 C 2.535798 1.506014 0.000000 4 H 2.638709 2.124915 1.101205 0.000000 5 C 3.562598 2.520498 1.544574 2.165856 0.000000 6 H 3.506444 2.781883 2.189394 2.507444 1.096894 7 H 4.491315 3.477975 2.197457 2.528235 1.095716 8 H 3.977146 2.787846 2.195667 3.088670 1.097306 9 Si 3.896230 2.834059 1.924613 2.449645 2.893237 10 C 4.757230 3.529922 3.136585 4.035690 3.618333 11 H 5.709310 4.542190 4.092839 4.883582 4.602049 12 H 4.389031 3.268332 3.368917 4.319799 3.995064 13 H 5.153605 3.836923 3.347166 4.331947 3.333426 14 C 4.031378 3.471557 3.107412 3.200834 4.488045 15 H 5.077684 4.469095 4.070188 4.218987 5.336424 16 H 4.139666 3.825255 3.344110 3.059365 4.756497 17 H 3.510331 3.146328 3.286882 3.477677 4.750916 18 C 5.448606 4.440627 3.111981 3.244314 3.498936 19 C 5.869879 5.103407 3.739001 3.433544 4.229361 20 C 7.186117 6.419768 4.995431 4.652041 5.226602 21 C 8.030502 7.099708 5.644196 5.517476 5.591529 22 C 7.745396 6.655519 5.261204 5.411106 5.069326 23 C 6.538679 5.394342 4.084560 4.403032 4.032661 24 H 6.618409 5.369246 4.224910 4.786564 4.037531 25 H 8.609403 7.455208 6.099534 6.348102 5.738158 26 H 9.061826 8.151864 6.680950 6.508086 6.545056 27 H 7.696849 7.077502 5.687649 5.165766 5.984795 28 H 5.378744 4.833476 3.607271 3.048973 4.385486 29 C 1.502663 2.523992 3.941479 4.140806 4.838102 30 H 2.162532 3.245501 4.579657 4.655756 5.676991 31 H 2.159834 3.248147 4.571497 4.671980 5.249251 32 H 2.160147 2.678206 4.183956 4.639298 4.952153 33 H 1.092181 2.094491 2.760999 2.402667 3.820303 34 H 2.089160 1.093778 2.213567 3.087542 2.868497 6 7 8 9 10 6 H 0.000000 7 H 1.775625 0.000000 8 H 1.766148 1.770137 0.000000 9 Si 3.871122 3.050699 3.146087 0.000000 10 C 4.634483 3.905229 3.241681 1.895586 0.000000 11 H 5.653438 4.734652 4.247700 2.507898 1.096401 12 H 4.879105 4.529007 3.540729 2.501328 1.096455 13 H 4.333345 3.551382 2.706043 2.527905 1.096219 14 C 5.288076 4.742740 4.851433 1.892995 3.093444 15 H 6.220555 5.485275 5.597359 2.506047 3.281276 16 H 5.436849 4.921295 5.330476 2.515880 4.057629 17 H 5.443549 5.227173 5.027669 2.500438 3.329250 18 C 4.473765 3.004520 3.898469 1.896394 3.100272 19 C 5.016366 3.634222 4.886141 2.881937 4.409230 20 C 5.949583 4.425673 5.865564 4.195691 5.533010 21 C 6.377998 4.675130 6.035976 4.727776 5.668775 22 C 5.969046 4.205222 5.277488 4.209228 4.733903 23 C 5.037834 3.362059 4.163440 2.900469 3.355951 24 H 5.084340 3.518239 3.874949 3.028604 2.835078 25 H 6.625640 4.860309 5.793942 5.055845 5.264321 26 H 7.272205 5.572407 6.989610 5.814840 6.711230 27 H 6.594754 5.197883 6.727322 5.036078 6.507159 28 H 5.048065 3.976073 5.173150 2.997557 4.765624 29 C 4.687654 5.846288 5.046837 5.135871 5.661702 30 H 5.609680 6.628207 5.940728 5.522968 6.118259 31 H 4.869889 6.260408 5.495576 5.997321 6.572588 32 H 4.895151 6.011242 4.919283 5.211054 5.356363 33 H 3.662442 4.589501 4.481463 4.172324 5.381170 34 H 3.216244 3.873764 2.697895 3.118818 3.172124 11 12 13 14 15 11 H 0.000000 12 H 1.767236 0.000000 13 H 1.769591 1.766872 0.000000 14 C 3.327491 3.272420 4.062647 0.000000 15 H 3.142536 3.527220 4.312203 1.096235 0.000000 16 H 4.323257 4.299634 4.941561 1.096543 1.768667 17 H 3.676445 3.135601 4.325447 1.095858 1.774949 18 C 3.293265 4.052983 3.364987 3.089755 3.330257 19 C 4.576038 5.276006 4.748722 3.488056 3.741632 20 C 5.575147 6.485753 5.739039 4.815382 4.921139 21 C 5.591740 6.719517 5.677697 5.641067 5.632587 22 C 4.609821 5.823815 4.592427 5.415208 5.377552 23 C 3.338170 4.439617 3.277716 4.274734 4.321945 24 H 2.767814 3.918980 2.526354 4.555567 4.570670 25 H 5.051005 6.357841 4.966360 6.339593 6.237436 26 H 6.585071 7.774211 6.672789 6.680500 6.625756 27 H 6.560735 7.413037 6.766622 5.408701 5.525280 28 H 5.023194 5.471456 5.250349 3.130500 3.534734 29 C 6.579794 5.040484 6.067393 5.062502 6.015832 30 H 6.929377 5.457783 6.676944 5.059649 5.943430 31 H 7.539655 5.990677 6.870757 6.038114 7.030164 32 H 6.262980 4.590815 5.700583 5.275228 6.138051 33 H 6.287329 5.169426 5.808818 4.151941 5.234721 34 H 4.204809 2.670449 3.381465 3.878354 4.731362 16 17 18 19 20 16 H 0.000000 17 H 1.766195 0.000000 18 C 3.288072 4.045199 0.000000 19 C 3.228750 4.516510 1.408443 0.000000 20 C 4.506050 5.870943 2.447701 1.395219 0.000000 21 C 5.548926 6.695198 2.831538 2.417361 1.396420 22 C 5.592995 6.401848 2.446943 2.782609 2.412685 23 C 4.621008 5.184594 1.406927 2.403074 2.783910 24 H 5.115764 5.325738 2.163800 3.396729 3.871272 25 H 6.603494 7.292163 3.426636 3.869918 3.400058 26 H 6.535840 7.746518 3.918616 3.403730 2.158316 27 H 4.903060 6.447054 3.427806 2.154928 1.087317 28 H 2.563105 4.091328 2.166754 1.088620 2.140694 29 C 5.254437 4.290541 6.824877 7.309787 8.648935 30 H 5.173627 4.173386 7.230155 7.618641 8.975534 31 H 6.138538 5.325697 7.585282 8.004795 9.295577 32 H 5.675301 4.450594 6.998606 7.671382 9.025909 33 H 3.967953 3.779176 5.477275 5.633745 6.889566 34 H 4.472378 3.448616 4.833974 5.721817 7.028033 21 22 23 24 25 21 C 0.000000 22 C 1.395234 0.000000 23 C 2.418275 1.396680 0.000000 24 H 3.394340 2.142498 1.087557 0.000000 25 H 2.156246 1.087329 2.155632 2.460141 0.000000 26 H 1.087079 2.157582 3.404867 4.290359 2.487229 27 H 2.157272 3.399837 3.871209 4.958586 4.301172 28 H 3.393951 3.871003 3.397912 4.310251 4.958327 29 C 9.480388 9.131833 7.871581 7.844096 9.961456 30 H 9.895009 9.619783 8.363792 8.391939 10.495266 31 H 10.138691 9.830814 8.616656 8.608632 10.654015 32 H 9.735855 9.236060 7.915074 7.737961 9.988130 33 H 7.865347 7.769778 6.676331 6.925692 8.701933 34 H 7.553057 6.922367 5.590499 5.350591 7.615052 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289362 2.458056 0.000000 29 C 10.524633 9.161448 6.800376 0.000000 30 H 10.940577 9.423491 7.005261 1.098890 0.000000 31 H 11.155183 9.760496 7.475544 1.098790 1.760620 32 H 10.799958 9.640020 7.285285 1.095586 1.774140 33 H 8.852338 7.261339 4.995848 2.211768 2.584878 34 H 8.616547 7.786116 5.595035 2.733214 3.505976 31 32 33 34 31 H 0.000000 32 H 1.774279 0.000000 33 H 2.578960 3.112209 0.000000 34 H 3.498957 2.426108 3.057664 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2063292 0.2946021 0.2916308 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1372303943 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000110 -0.000010 0.000030 Rot= 1.000000 -0.000010 -0.000013 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943501723 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112889 0.001650314 -0.000110974 2 6 -0.000175844 -0.002888954 0.000173620 3 6 0.000088177 0.002969581 -0.000065040 4 1 -0.000021770 -0.001712623 0.000000932 5 6 -0.000002865 -0.000006970 0.000000719 6 1 -0.000005745 0.000002415 -0.000003868 7 1 -0.000003660 0.000000291 -0.000001810 8 1 -0.000002799 -0.000000928 0.000000402 9 14 -0.000000636 0.000003333 0.000005508 10 6 -0.000002340 -0.000000861 -0.000006374 11 1 0.000003704 0.000003023 -0.000000194 12 1 0.000000717 0.000001907 0.000003896 13 1 0.000002086 0.000002262 0.000001641 14 6 0.000003046 -0.000002992 -0.000004146 15 1 0.000007046 0.000001410 0.000003782 16 1 0.000001204 -0.000001582 0.000000432 17 1 0.000001134 0.000005354 0.000005278 18 6 0.000004213 -0.000002068 -0.000005530 19 6 0.000001296 -0.000005287 0.000004742 20 6 0.000001010 -0.000007084 0.000001311 21 6 0.000001146 -0.000007243 0.000000247 22 6 0.000000213 -0.000006330 0.000000238 23 6 -0.000004506 -0.000005537 0.000001583 24 1 0.000001794 -0.000001276 0.000001622 25 1 0.000000074 -0.000006603 0.000000291 26 1 0.000000757 -0.000009425 0.000000169 27 1 0.000001085 -0.000007495 0.000000669 28 1 0.000000725 -0.000002621 -0.000000044 29 6 -0.000003429 0.000006468 -0.000002354 30 1 -0.000000879 0.000007993 -0.000000249 31 1 -0.000002350 0.000007851 -0.000001765 32 1 -0.000001413 0.000007308 -0.000000446 33 1 -0.000002795 0.000002324 -0.000002215 34 1 -0.000001285 0.000004048 -0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969581 RMS 0.000474041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328422 RMS 0.000159794 Search for a local minimum. Step number 8 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.50D-08 DEPred=-1.38D-08 R= 1.82D+00 Trust test= 1.82D+00 RLast= 3.81D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00092 0.00116 0.00234 0.00243 0.00312 Eigenvalues --- 0.00511 0.01234 0.01517 0.01845 0.02026 Eigenvalues --- 0.02071 0.02100 0.02137 0.02141 0.02144 Eigenvalues --- 0.02148 0.02153 0.03033 0.03287 0.03621 Eigenvalues --- 0.04762 0.05038 0.05422 0.05444 0.05523 Eigenvalues --- 0.05673 0.05738 0.05789 0.05823 0.05864 Eigenvalues --- 0.07141 0.07182 0.13562 0.14126 0.14593 Eigenvalues --- 0.15495 0.15746 0.15954 0.15981 0.15995 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16008 0.16018 0.16110 0.16182 Eigenvalues --- 0.16439 0.16590 0.17078 0.17191 0.17939 Eigenvalues --- 0.18871 0.19091 0.19850 0.19976 0.19982 Eigenvalues --- 0.21859 0.22002 0.22012 0.23480 0.25029 Eigenvalues --- 0.31181 0.31713 0.33578 0.33830 0.33878 Eigenvalues --- 0.34042 0.34062 0.34077 0.34091 0.34102 Eigenvalues --- 0.34122 0.34134 0.34236 0.34273 0.34429 Eigenvalues --- 0.34529 0.34689 0.34959 0.35124 0.35126 Eigenvalues --- 0.35138 0.35152 0.35533 0.41350 0.41549 Eigenvalues --- 0.44878 0.45537 0.46261 0.46370 0.57922 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.43694589D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.79448 -2.58552 0.75495 0.07849 -0.04240 Iteration 1 RMS(Cart)= 0.00063491 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52875 0.00000 0.00000 0.00000 0.00000 2.52874 R2 2.83962 0.00000 0.00001 -0.00001 0.00000 2.83962 R3 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R4 2.84595 0.00000 -0.00001 0.00000 0.00000 2.84595 R5 2.06694 0.00000 0.00001 0.00000 0.00000 2.06694 R6 2.08098 0.00000 0.00001 0.00000 0.00001 2.08098 R7 2.91882 0.00001 -0.00001 0.00000 -0.00001 2.91881 R8 3.63699 0.00000 -0.00001 0.00000 -0.00001 3.63698 R9 2.07283 0.00000 0.00001 -0.00001 0.00000 2.07283 R10 2.07060 0.00000 0.00001 0.00000 0.00001 2.07061 R11 2.07361 0.00000 0.00001 -0.00001 0.00001 2.07361 R12 3.58214 0.00000 -0.00003 0.00001 -0.00002 3.58212 R13 3.57724 0.00000 0.00001 0.00000 0.00000 3.57725 R14 3.58367 0.00000 0.00000 0.00000 0.00000 3.58367 R15 2.07190 0.00000 -0.00001 0.00000 0.00000 2.07189 R16 2.07200 0.00000 0.00001 0.00000 0.00000 2.07200 R17 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R18 2.07158 0.00000 0.00001 -0.00001 0.00001 2.07159 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07216 R20 2.07087 0.00000 -0.00001 0.00000 -0.00001 2.07086 R21 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R22 2.65871 0.00000 0.00000 0.00000 0.00000 2.65871 R23 2.63658 0.00000 0.00000 0.00000 0.00000 2.63658 R24 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R25 2.63885 0.00000 0.00000 0.00000 0.00000 2.63885 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63661 0.00000 0.00000 0.00000 0.00000 2.63661 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R33 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R34 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A1 2.18628 0.00000 -0.00001 0.00000 -0.00001 2.18627 A2 2.07158 0.00000 0.00001 0.00000 0.00001 2.07159 A3 2.02532 0.00000 0.00000 0.00000 0.00000 2.02532 A4 2.19986 0.00001 0.00001 0.00000 0.00001 2.19987 A5 2.06076 0.00002 -0.00002 0.00000 -0.00001 2.06075 A6 2.02162 -0.00001 0.00001 0.00000 0.00001 2.02163 A7 1.88799 0.00001 0.00002 -0.00002 0.00000 1.88799 A8 1.94467 -0.00014 0.00001 0.00000 0.00002 1.94469 A9 1.93403 0.00015 0.00002 -0.00002 0.00000 1.93403 A10 1.89777 -0.00046 -0.00007 0.00003 -0.00004 1.89773 A11 1.82940 0.00047 -0.00003 -0.00001 -0.00004 1.82935 A12 1.96454 -0.00001 0.00004 0.00001 0.00005 1.96459 A13 1.93423 0.00000 0.00000 0.00000 0.00000 1.93423 A14 1.94667 0.00000 -0.00002 0.00002 0.00000 1.94667 A15 1.94250 0.00001 0.00010 -0.00006 0.00004 1.94254 A16 1.88770 0.00000 -0.00002 0.00001 -0.00001 1.88769 A17 1.87107 0.00000 -0.00003 0.00002 -0.00002 1.87105 A18 1.87868 0.00000 -0.00003 0.00002 -0.00001 1.87866 A19 1.92647 0.00000 0.00003 0.00000 0.00003 1.92650 A20 1.90185 0.00000 0.00003 -0.00001 0.00002 1.90187 A21 1.90349 0.00000 -0.00007 0.00002 -0.00006 1.90343 A22 1.91071 0.00000 0.00001 0.00000 0.00001 1.91072 A23 1.91441 0.00000 0.00004 -0.00002 0.00002 1.91444 A24 1.90674 0.00000 -0.00003 0.00000 -0.00003 1.90671 A25 1.93850 0.00000 0.00003 -0.00001 0.00002 1.93852 A26 1.92998 0.00001 -0.00002 0.00002 0.00000 1.92998 A27 1.96478 0.00000 -0.00002 0.00000 -0.00002 1.96477 A28 1.87441 0.00000 0.00001 0.00000 0.00001 1.87442 A29 1.87834 0.00000 0.00002 -0.00001 0.00001 1.87834 A30 1.87407 0.00000 -0.00002 0.00001 -0.00001 1.87406 A31 1.93932 0.00000 -0.00011 0.00003 -0.00008 1.93924 A32 1.95182 0.00000 -0.00001 0.00000 -0.00001 1.95181 A33 1.93242 0.00000 0.00013 -0.00003 0.00010 1.93252 A34 1.87671 0.00000 0.00000 0.00000 0.00001 1.87672 A35 1.88730 0.00000 -0.00001 0.00001 0.00000 1.88729 A36 1.87337 0.00000 0.00000 -0.00001 -0.00001 1.87336 A37 2.10623 0.00001 0.00000 0.00001 0.00001 2.10624 A38 2.13134 -0.00001 0.00000 -0.00001 -0.00001 2.13133 A39 2.04554 0.00000 0.00000 0.00000 0.00000 2.04554 A40 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A41 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A42 2.06873 0.00000 0.00001 0.00000 0.00000 2.06873 A43 2.09401 0.00000 0.00001 0.00000 0.00000 2.09401 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.09562 0.00000 -0.00001 0.00001 0.00000 2.09562 A46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A47 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A49 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A50 2.09567 0.00000 0.00000 0.00000 0.00000 2.09568 A51 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A52 2.12175 0.00000 0.00001 0.00000 0.00000 2.12175 A53 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A54 2.07092 0.00000 -0.00001 0.00000 -0.00001 2.07092 A55 1.94624 0.00000 0.00001 -0.00001 0.00000 1.94624 A56 1.94256 0.00000 0.00001 -0.00001 0.00000 1.94256 A57 1.94643 0.00000 -0.00001 0.00000 0.00000 1.94643 A58 1.85835 0.00000 -0.00001 0.00001 0.00000 1.85835 A59 1.88305 0.00000 -0.00001 0.00001 0.00000 1.88305 A60 1.88339 0.00000 0.00000 0.00000 0.00000 1.88339 D1 3.12269 0.00034 -0.00002 0.00004 0.00002 3.12271 D2 0.02976 -0.00034 -0.00005 0.00005 0.00000 0.02977 D3 -0.02362 0.00034 0.00000 0.00003 0.00002 -0.02360 D4 -3.11655 -0.00034 -0.00003 0.00004 0.00001 -3.11655 D5 2.09675 0.00000 -0.00005 -0.00003 -0.00007 2.09668 D6 -2.11400 0.00000 -0.00004 -0.00003 -0.00007 -2.11407 D7 -0.00968 0.00000 -0.00004 -0.00003 -0.00007 -0.00975 D8 -1.04023 0.00000 -0.00006 -0.00002 -0.00008 -1.04031 D9 1.03221 0.00000 -0.00005 -0.00002 -0.00007 1.03213 D10 3.13653 0.00000 -0.00005 -0.00002 -0.00007 3.13645 D11 0.08727 -0.00133 0.00000 0.00000 0.00000 0.08727 D12 -1.99782 -0.00068 0.00006 -0.00003 0.00003 -1.99778 D13 2.08350 -0.00068 -0.00001 -0.00003 -0.00005 2.08345 D14 -3.10203 -0.00066 0.00003 -0.00001 0.00002 -3.10201 D15 1.09607 -0.00002 0.00009 -0.00004 0.00005 1.09612 D16 -1.10580 -0.00001 0.00001 -0.00004 -0.00003 -1.10583 D17 1.04183 -0.00015 0.00012 -0.00012 -0.00001 1.04182 D18 -3.13710 -0.00015 0.00008 -0.00010 -0.00002 -3.13712 D19 -1.03866 -0.00015 0.00010 -0.00010 -0.00001 -1.03866 D20 -1.03744 0.00022 0.00013 -0.00013 0.00000 -1.03744 D21 1.06682 0.00022 0.00009 -0.00010 -0.00001 1.06681 D22 -3.11793 0.00022 0.00010 -0.00010 0.00000 -3.11792 D23 -3.05639 -0.00007 0.00019 -0.00014 0.00005 -3.05634 D24 -0.95213 -0.00007 0.00015 -0.00011 0.00004 -0.95210 D25 1.14631 -0.00007 0.00016 -0.00011 0.00005 1.14636 D26 1.06774 -0.00014 0.00046 -0.00002 0.00044 1.06818 D27 -1.03100 -0.00014 0.00042 -0.00002 0.00040 -1.03060 D28 -3.11110 -0.00014 0.00048 -0.00003 0.00045 -3.11065 D29 3.10049 0.00021 0.00048 -0.00005 0.00042 3.10091 D30 1.00175 0.00021 0.00043 -0.00005 0.00038 1.00213 D31 -1.07835 0.00020 0.00050 -0.00006 0.00044 -1.07792 D32 -1.12301 -0.00007 0.00040 -0.00002 0.00038 -1.12264 D33 3.06143 -0.00006 0.00035 -0.00002 0.00033 3.06177 D34 0.98133 -0.00007 0.00042 -0.00003 0.00039 0.98172 D35 3.10041 0.00000 0.00063 0.00012 0.00075 3.10116 D36 -1.10348 0.00000 0.00064 0.00012 0.00077 -1.10271 D37 0.99273 0.00000 0.00059 0.00014 0.00074 0.99347 D38 -1.08936 0.00000 0.00068 0.00011 0.00080 -1.08857 D39 0.98993 0.00000 0.00070 0.00012 0.00082 0.99075 D40 3.08614 0.00000 0.00065 0.00014 0.00079 3.08693 D41 1.00262 0.00000 0.00068 0.00011 0.00079 1.00340 D42 3.08191 0.00000 0.00069 0.00011 0.00081 3.08272 D43 -1.10507 0.00000 0.00064 0.00013 0.00078 -1.10429 D44 3.10070 0.00000 0.00116 0.00035 0.00151 3.10221 D45 -1.08523 0.00000 0.00108 0.00037 0.00146 -1.08377 D46 1.00308 0.00000 0.00116 0.00034 0.00151 1.00459 D47 0.99227 0.00000 0.00110 0.00035 0.00146 0.99373 D48 3.08953 0.00000 0.00103 0.00038 0.00140 3.09093 D49 -1.10534 0.00000 0.00111 0.00034 0.00145 -1.10389 D50 -1.10441 0.00000 0.00107 0.00037 0.00144 -1.10297 D51 0.99285 0.00000 0.00099 0.00039 0.00138 0.99423 D52 3.08116 0.00000 0.00107 0.00036 0.00143 3.08259 D53 1.26733 0.00000 0.00022 0.00006 0.00028 1.26762 D54 -1.86147 0.00000 0.00027 0.00006 0.00033 -1.86114 D55 -2.90413 0.00000 0.00023 0.00006 0.00030 -2.90383 D56 0.25025 0.00000 0.00028 0.00006 0.00034 0.25059 D57 -0.80973 0.00000 0.00025 0.00006 0.00031 -0.80942 D58 2.34465 0.00000 0.00030 0.00005 0.00036 2.34501 D59 -3.12886 0.00000 0.00006 0.00000 0.00006 -3.12880 D60 0.01708 0.00000 0.00004 0.00003 0.00007 0.01715 D61 0.00055 0.00000 0.00001 0.00000 0.00002 0.00057 D62 -3.13669 0.00000 -0.00001 0.00004 0.00003 -3.13666 D63 3.12956 0.00000 -0.00007 0.00001 -0.00006 3.12949 D64 -0.01528 0.00000 -0.00006 -0.00003 -0.00009 -0.01537 D65 0.00033 0.00000 -0.00002 0.00000 -0.00002 0.00031 D66 3.13868 0.00000 -0.00001 -0.00003 -0.00004 3.13864 D67 -0.00108 0.00000 -0.00001 0.00001 0.00000 -0.00108 D68 -3.13963 0.00000 -0.00002 0.00002 0.00000 -3.13963 D69 3.13622 0.00000 0.00001 -0.00003 -0.00001 3.13621 D70 -0.00233 0.00000 0.00000 -0.00001 -0.00001 -0.00234 D71 0.00070 0.00000 0.00001 -0.00002 -0.00002 0.00068 D72 -3.13930 0.00000 -0.00001 0.00001 0.00000 -3.13930 D73 3.13925 0.00000 0.00002 -0.00004 -0.00002 3.13923 D74 -0.00075 0.00000 -0.00001 0.00000 -0.00001 -0.00076 D75 0.00017 0.00000 -0.00001 0.00003 0.00002 0.00018 D76 -3.13946 0.00000 -0.00002 0.00003 0.00002 -3.13944 D77 3.14016 0.00000 0.00001 0.00000 0.00000 3.14017 D78 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D79 -0.00069 0.00000 0.00002 -0.00002 0.00000 -0.00069 D80 -3.13907 0.00000 0.00001 0.00001 0.00002 -3.13905 D81 3.13894 0.00000 0.00002 -0.00002 0.00000 3.13894 D82 0.00055 0.00000 0.00002 0.00001 0.00002 0.00058 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002388 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-6.903372D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030416 -0.062718 0.011092 2 6 0 -0.036666 0.034066 1.344054 3 6 0 1.132417 0.021867 2.293353 4 1 0 2.058499 0.010479 1.697617 5 6 0 1.110204 -1.228689 3.199614 6 1 0 1.150965 -2.145935 2.599465 7 1 0 1.957603 -1.237179 3.894196 8 1 0 0.190507 -1.272041 3.796578 9 14 0 1.214114 1.661023 3.298647 10 6 0 -0.356269 1.876867 4.338126 11 1 0 -0.303902 2.787170 4.946975 12 1 0 -1.237359 1.965197 3.691524 13 1 0 -0.531153 1.033600 5.016368 14 6 0 1.379177 3.113162 2.095533 15 1 0 1.388739 4.069971 2.630478 16 1 0 2.303655 3.053558 1.508854 17 1 0 0.543195 3.126805 1.387125 18 6 0 2.731445 1.615375 4.435281 19 6 0 4.029890 1.749255 3.906293 20 6 0 5.160659 1.703487 4.722322 21 6 0 5.020182 1.522421 6.099809 22 6 0 3.745381 1.387456 6.650575 23 6 0 2.619120 1.433494 5.825873 24 1 0 1.636152 1.328269 6.279176 25 1 0 3.626860 1.248137 7.722409 26 1 0 5.898785 1.488377 6.739057 27 1 0 6.150329 1.811719 4.285175 28 1 0 4.166449 1.896480 2.836355 29 6 0 -1.150088 -0.071669 -0.918600 30 1 0 -1.108031 0.763673 -1.631339 31 1 0 -1.178852 -0.991890 -1.518354 32 1 0 -2.095027 0.002021 -0.369080 33 1 0 1.012682 -0.138145 -0.460419 34 1 0 -1.026204 0.084970 1.807280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338153 0.000000 3 C 2.535799 1.506012 0.000000 4 H 2.638720 2.124918 1.101208 0.000000 5 C 3.562597 2.520508 1.544569 2.165824 0.000000 6 H 3.506436 2.781893 2.189387 2.507403 1.096895 7 H 4.491314 3.477987 2.197459 2.528199 1.095720 8 H 3.977183 2.787901 2.195695 3.088671 1.097309 9 Si 3.896209 2.834056 1.924609 2.449608 2.893275 10 C 4.757598 3.530231 3.136607 4.035691 3.618181 11 H 5.709340 4.542250 4.092874 4.883572 4.602183 12 H 4.389222 3.268263 3.368568 4.319637 3.994238 13 H 5.154615 3.837900 3.347519 4.332111 3.333558 14 C 4.031161 3.471335 3.107431 3.201009 4.488097 15 H 5.077927 4.469362 4.070196 4.218801 5.336413 16 H 4.137884 3.823819 3.343409 3.058768 4.756116 17 H 3.511334 3.146924 3.287715 3.479086 4.751520 18 C 5.448394 4.440570 3.111914 3.243972 3.499142 19 C 5.869551 5.103315 3.739090 3.433362 4.229907 20 C 7.185719 6.419645 4.995444 4.651722 5.227091 21 C 8.030125 7.099586 5.644066 5.516959 5.591751 22 C 7.745108 6.655427 5.260969 5.410493 5.069271 23 C 6.538480 5.394284 4.084320 4.402474 4.032529 24 H 6.618316 5.369237 4.224597 4.785983 4.037123 25 H 8.609132 7.455119 6.099231 6.347415 5.737936 26 H 9.061411 8.151727 6.680808 6.507542 6.545275 27 H 7.696404 7.077369 5.687738 5.165559 5.985431 28 H 5.378413 4.833396 3.607543 3.049127 4.386260 29 C 1.502664 2.523984 3.941475 4.140817 4.838109 30 H 2.162536 3.245476 4.579639 4.655766 5.676986 31 H 2.159837 3.248162 4.571519 4.672007 5.249292 32 H 2.160146 2.678191 4.183939 4.639297 4.952144 33 H 1.092181 2.094496 2.761015 2.402694 3.820293 34 H 2.089150 1.093780 2.213571 3.087550 2.868542 6 7 8 9 10 6 H 0.000000 7 H 1.775621 0.000000 8 H 1.766140 1.770134 0.000000 9 Si 3.871146 3.050742 3.146199 0.000000 10 C 4.634397 3.904915 3.241582 1.895575 0.000000 11 H 5.653580 4.734779 4.247946 2.507900 1.096399 12 H 4.878328 4.528142 3.539709 2.501318 1.096456 13 H 4.333635 3.551002 2.706411 2.527881 1.096219 14 C 5.288112 4.742914 4.851442 1.892998 3.093449 15 H 6.220530 5.485110 5.597556 2.505988 3.281893 16 H 5.436254 4.921385 5.330092 2.515873 4.057657 17 H 5.444349 5.227840 5.027891 2.500513 3.328631 18 C 4.473879 3.004774 3.898907 1.896395 3.100290 19 C 5.016823 3.635011 4.886832 2.881947 4.409213 20 C 5.949976 4.426384 5.866274 4.195697 5.533006 21 C 6.378095 4.675416 6.036527 4.727777 5.668808 22 C 5.968864 4.205055 5.277817 4.209225 4.733970 23 C 5.037609 3.361767 4.163667 2.900463 3.356026 24 H 5.083874 3.517525 3.874893 3.028596 2.835203 25 H 6.625280 4.859879 5.794132 5.055837 5.264407 26 H 7.272293 5.572684 6.990174 5.814841 6.711266 27 H 6.595323 5.198807 6.728133 5.036086 6.507139 28 H 5.048800 3.977166 5.173941 2.997572 4.765572 29 C 4.687665 5.846295 5.046879 5.135839 5.662165 30 H 5.609687 6.628201 5.940758 5.522893 6.118730 31 H 4.869938 6.260448 5.495646 5.997311 6.573034 32 H 4.895144 6.011235 4.919309 5.211039 5.356876 33 H 3.662408 4.589491 4.481485 4.172309 5.381481 34 H 3.216296 3.873810 2.697994 3.118837 3.172521 11 12 13 14 15 11 H 0.000000 12 H 1.767240 0.000000 13 H 1.769594 1.766865 0.000000 14 C 3.327123 3.272808 4.062662 0.000000 15 H 3.142733 3.528779 4.312541 1.096240 0.000000 16 H 4.323308 4.299693 4.941561 1.096542 1.768674 17 H 3.674977 3.135276 4.325175 1.095853 1.774946 18 C 3.293671 4.053018 3.364621 3.089728 3.329447 19 C 4.576248 5.276047 4.748426 3.487890 3.740202 20 C 5.575505 6.485805 5.738635 4.815268 4.919699 21 C 5.592360 6.719576 5.677157 5.641064 5.631488 22 C 4.610655 5.823870 4.591796 5.415292 5.376879 23 C 3.339006 4.439660 3.277108 4.274831 4.321504 24 H 2.768928 3.919016 2.525614 4.555739 4.570684 25 H 5.051984 6.357895 4.965658 6.339726 6.236962 26 H 6.585723 7.774276 6.672225 6.680502 6.624618 27 H 6.560989 7.413090 6.766263 5.408528 5.523628 28 H 5.023155 5.471487 5.250189 3.130178 3.533004 29 C 6.579815 5.040802 6.068653 5.062146 6.016210 30 H 6.929312 5.458319 6.678148 5.059236 5.943782 31 H 7.539716 5.990878 6.872025 6.037809 7.030488 32 H 6.263037 4.591096 5.702010 5.274809 6.138582 33 H 6.287350 5.169658 5.809614 4.151892 5.234816 34 H 4.204912 2.670246 3.382783 3.878001 4.731790 16 17 18 19 20 16 H 0.000000 17 H 1.766184 0.000000 18 C 3.288670 4.045258 0.000000 19 C 3.229366 4.516735 1.408443 0.000000 20 C 4.506832 5.871145 2.447700 1.395219 0.000000 21 C 5.549844 6.695286 2.831539 2.417363 1.396420 22 C 5.593904 6.401815 2.446945 2.782612 2.412684 23 C 4.621773 5.184520 1.406928 2.403074 2.783907 24 H 5.116460 5.325547 2.163804 3.396732 3.871270 25 H 6.604444 7.292064 3.426637 3.869921 3.400058 26 H 6.536802 7.746610 3.918617 3.403730 2.158315 27 H 4.903776 6.447332 3.427805 2.154928 1.087317 28 H 2.563413 4.091691 2.166753 1.088619 2.140695 29 C 5.252420 4.291132 6.824695 7.309414 8.648509 30 H 5.171458 4.173974 7.229858 7.618068 8.974894 31 H 6.136570 5.326434 7.585118 8.004478 9.295186 32 H 5.673352 4.450702 6.998545 7.671131 9.025649 33 H 3.966310 3.780706 5.476939 5.633294 6.888986 34 H 4.470966 3.448521 4.834093 5.721869 7.028111 21 22 23 24 25 21 C 0.000000 22 C 1.395234 0.000000 23 C 2.418274 1.396680 0.000000 24 H 3.394338 2.142495 1.087558 0.000000 25 H 2.156248 1.087329 2.155631 2.460134 0.000000 26 H 1.087079 2.157583 3.404867 4.290358 2.487235 27 H 2.157272 3.399837 3.871206 4.958584 4.301173 28 H 3.393953 3.871005 3.397912 4.310254 4.958329 29 C 9.480054 9.131652 7.871491 7.844166 9.961333 30 H 9.894511 9.619501 8.363631 8.391993 10.495069 31 H 10.138353 9.830603 8.616540 8.608651 10.653839 32 H 9.735725 9.236090 7.915159 7.738213 9.988243 33 H 7.864740 7.769256 6.675939 6.925405 8.701401 34 H 7.553202 6.922572 5.590707 5.350868 7.615295 26 27 28 29 30 26 H 0.000000 27 H 2.487842 0.000000 28 H 4.289362 2.458057 0.000000 29 C 10.524261 9.160923 6.799916 0.000000 30 H 10.940027 9.422702 7.004546 1.098891 0.000000 31 H 11.154798 9.760024 7.475186 1.098790 1.760620 32 H 10.799810 9.639657 7.284907 1.095587 1.774139 33 H 8.851669 7.260720 4.995464 2.211769 2.584908 34 H 8.616696 7.786158 5.595016 2.733186 3.505913 31 32 33 34 31 H 0.000000 32 H 1.774279 0.000000 33 H 2.578939 3.112208 0.000000 34 H 3.498967 2.426068 3.057662 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2061660 0.2946129 0.2916433 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1377277182 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000036 0.000009 -0.000001 Rot= 1.000000 -0.000007 -0.000005 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943501748 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112482 0.001649114 -0.000113521 2 6 -0.000178400 -0.002889496 0.000175514 3 6 0.000089662 0.002969065 -0.000067613 4 1 -0.000023981 -0.001710287 0.000000166 5 6 -0.000004590 -0.000011176 0.000006584 6 1 -0.000004940 0.000003214 -0.000004114 7 1 -0.000004174 0.000001428 -0.000003257 8 1 -0.000002313 0.000002384 -0.000002085 9 14 0.000004989 -0.000000145 0.000001478 10 6 -0.000004773 -0.000003461 -0.000006747 11 1 0.000004700 0.000003074 0.000001365 12 1 0.000000879 0.000003801 0.000004644 13 1 0.000001459 0.000002391 0.000001443 14 6 0.000004861 0.000002610 0.000003282 15 1 0.000005751 0.000001343 0.000000082 16 1 0.000001895 -0.000001185 0.000000095 17 1 0.000000304 0.000000986 0.000004223 18 6 0.000002937 -0.000001913 -0.000004035 19 6 0.000000353 -0.000005405 0.000004655 20 6 0.000001486 -0.000006980 0.000001583 21 6 0.000001226 -0.000006467 0.000000007 22 6 0.000000149 -0.000006483 -0.000000117 23 6 -0.000004253 -0.000003929 0.000002329 24 1 0.000002002 -0.000001985 0.000000978 25 1 0.000000332 -0.000006635 0.000000385 26 1 0.000000694 -0.000009542 0.000000440 27 1 0.000000994 -0.000007697 0.000000638 28 1 0.000000729 -0.000002987 -0.000000188 29 6 -0.000003407 0.000007059 -0.000002428 30 1 -0.000000630 0.000007638 0.000000034 31 1 -0.000002249 0.000007556 -0.000001788 32 1 -0.000001168 0.000007447 -0.000000668 33 1 -0.000002509 0.000002820 -0.000001641 34 1 -0.000000498 0.000003844 -0.000001724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969065 RMS 0.000473948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327828 RMS 0.000159721 Search for a local minimum. Step number 9 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.47D-08 DEPred=-6.90D-09 R= 3.58D+00 Trust test= 3.58D+00 RLast= 5.16D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00073 0.00106 0.00211 0.00242 0.00259 Eigenvalues --- 0.00499 0.01242 0.01509 0.01845 0.02009 Eigenvalues --- 0.02071 0.02096 0.02135 0.02141 0.02144 Eigenvalues --- 0.02147 0.02152 0.02951 0.03197 0.03679 Eigenvalues --- 0.04761 0.05038 0.05418 0.05469 0.05606 Eigenvalues --- 0.05619 0.05758 0.05789 0.05862 0.06050 Eigenvalues --- 0.07142 0.07184 0.13159 0.14128 0.14497 Eigenvalues --- 0.15737 0.15883 0.15967 0.15982 0.15996 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16015 0.16018 0.16108 0.16226 Eigenvalues --- 0.16327 0.16643 0.17055 0.17939 0.18009 Eigenvalues --- 0.18648 0.19084 0.19853 0.19970 0.20033 Eigenvalues --- 0.21863 0.22002 0.22023 0.23481 0.24796 Eigenvalues --- 0.29914 0.31731 0.33490 0.33832 0.33877 Eigenvalues --- 0.34035 0.34063 0.34076 0.34088 0.34093 Eigenvalues --- 0.34122 0.34128 0.34195 0.34257 0.34431 Eigenvalues --- 0.34464 0.34741 0.34965 0.35124 0.35126 Eigenvalues --- 0.35150 0.35153 0.35650 0.41351 0.41516 Eigenvalues --- 0.44844 0.45535 0.46262 0.46374 0.57929 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.43100504D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.22775 -2.06297 0.72368 0.20844 -0.09691 Iteration 1 RMS(Cart)= 0.00034307 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52874 0.00000 0.00000 0.00000 0.00000 2.52874 R2 2.83962 0.00000 0.00001 0.00000 0.00001 2.83963 R3 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R4 2.84595 0.00000 0.00001 0.00000 0.00001 2.84596 R5 2.06694 0.00000 -0.00001 0.00000 0.00000 2.06694 R6 2.08098 0.00000 -0.00001 0.00000 -0.00001 2.08098 R7 2.91881 0.00001 0.00005 -0.00002 0.00003 2.91884 R8 3.63698 0.00000 -0.00004 0.00001 -0.00003 3.63696 R9 2.07283 0.00000 -0.00001 0.00000 -0.00001 2.07283 R10 2.07061 0.00000 0.00000 0.00000 -0.00001 2.07061 R11 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 R12 3.58212 0.00000 0.00000 0.00000 0.00000 3.58212 R13 3.57725 0.00000 0.00000 0.00000 0.00000 3.57725 R14 3.58367 0.00000 -0.00001 0.00000 0.00000 3.58366 R15 2.07189 0.00000 0.00001 0.00000 0.00001 2.07190 R16 2.07200 0.00000 -0.00001 0.00000 -0.00001 2.07199 R17 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R18 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R19 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R20 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R21 2.66157 0.00000 -0.00001 0.00000 -0.00001 2.66156 R22 2.65871 0.00000 0.00001 0.00000 0.00001 2.65872 R23 2.63658 0.00000 0.00000 0.00000 0.00000 2.63658 R24 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R25 2.63885 0.00000 0.00000 0.00000 0.00000 2.63885 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63661 0.00000 0.00000 0.00000 0.00000 2.63661 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R33 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R34 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A1 2.18627 0.00000 -0.00001 0.00000 0.00000 2.18627 A2 2.07159 0.00000 0.00002 -0.00001 0.00001 2.07160 A3 2.02532 0.00000 -0.00001 0.00000 -0.00001 2.02531 A4 2.19987 0.00001 0.00000 -0.00001 -0.00001 2.19985 A5 2.06075 0.00003 -0.00001 0.00001 0.00000 2.06075 A6 2.02163 -0.00001 0.00001 0.00000 0.00001 2.02165 A7 1.88799 0.00001 -0.00002 0.00001 -0.00001 1.88798 A8 1.94469 -0.00014 -0.00001 0.00000 -0.00001 1.94468 A9 1.93403 0.00016 -0.00002 -0.00001 -0.00003 1.93401 A10 1.89773 -0.00046 -0.00001 0.00001 0.00000 1.89773 A11 1.82935 0.00047 0.00003 0.00000 0.00003 1.82938 A12 1.96459 -0.00001 0.00003 -0.00001 0.00002 1.96462 A13 1.93423 0.00000 -0.00004 0.00001 -0.00003 1.93420 A14 1.94667 0.00000 -0.00002 -0.00001 -0.00003 1.94664 A15 1.94254 0.00000 0.00002 -0.00001 0.00000 1.94255 A16 1.88769 0.00000 0.00003 0.00000 0.00003 1.88772 A17 1.87105 0.00000 0.00002 0.00000 0.00002 1.87107 A18 1.87866 0.00000 0.00000 0.00000 0.00001 1.87867 A19 1.92650 0.00000 -0.00001 0.00001 0.00000 1.92650 A20 1.90187 0.00000 -0.00001 -0.00002 -0.00003 1.90184 A21 1.90343 0.00000 -0.00001 0.00002 0.00001 1.90344 A22 1.91072 0.00000 0.00001 0.00000 0.00001 1.91072 A23 1.91444 0.00000 -0.00002 -0.00001 -0.00003 1.91440 A24 1.90671 0.00000 0.00004 0.00000 0.00004 1.90675 A25 1.93852 0.00000 -0.00004 -0.00001 -0.00005 1.93847 A26 1.92998 0.00001 0.00007 0.00001 0.00007 1.93005 A27 1.96477 0.00000 -0.00002 0.00000 -0.00001 1.96475 A28 1.87442 0.00000 0.00000 0.00000 0.00000 1.87442 A29 1.87834 0.00000 -0.00001 0.00000 -0.00002 1.87833 A30 1.87406 0.00000 0.00000 0.00000 0.00001 1.87407 A31 1.93924 0.00000 0.00000 0.00003 0.00003 1.93927 A32 1.95181 0.00000 -0.00001 0.00000 -0.00001 1.95180 A33 1.93252 -0.00001 0.00000 -0.00003 -0.00003 1.93249 A34 1.87672 0.00000 0.00000 0.00001 0.00001 1.87673 A35 1.88729 0.00000 -0.00001 0.00001 0.00000 1.88729 A36 1.87336 0.00000 0.00001 -0.00002 -0.00001 1.87335 A37 2.10624 0.00001 0.00004 -0.00001 0.00004 2.10628 A38 2.13133 -0.00001 -0.00005 0.00001 -0.00003 2.13130 A39 2.04554 0.00000 0.00000 0.00000 0.00000 2.04554 A40 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A41 2.09167 0.00000 -0.00001 0.00000 -0.00001 2.09166 A42 2.06873 0.00000 0.00001 0.00000 0.00001 2.06873 A43 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A47 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A49 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A50 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A51 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A52 2.12175 0.00000 0.00000 0.00000 0.00000 2.12175 A53 2.09051 0.00000 0.00002 0.00000 0.00001 2.09053 A54 2.07092 0.00000 -0.00001 0.00000 -0.00001 2.07091 A55 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A56 1.94256 0.00000 -0.00001 0.00001 0.00000 1.94256 A57 1.94643 0.00000 0.00000 0.00000 0.00000 1.94643 A58 1.85835 0.00000 0.00000 0.00000 0.00000 1.85835 A59 1.88305 0.00000 0.00000 0.00000 0.00000 1.88305 A60 1.88339 0.00000 0.00000 0.00000 0.00000 1.88339 D1 3.12271 0.00034 -0.00001 0.00002 0.00001 3.12272 D2 0.02977 -0.00034 0.00003 0.00000 0.00003 0.02979 D3 -0.02360 0.00034 -0.00002 0.00001 -0.00001 -0.02361 D4 -3.11655 -0.00034 0.00001 -0.00001 0.00001 -3.11654 D5 2.09668 0.00000 -0.00007 -0.00007 -0.00014 2.09654 D6 -2.11407 0.00000 -0.00007 -0.00007 -0.00014 -2.11421 D7 -0.00975 0.00000 -0.00008 -0.00006 -0.00014 -0.00989 D8 -1.04031 0.00000 -0.00006 -0.00006 -0.00012 -1.04043 D9 1.03213 0.00000 -0.00006 -0.00006 -0.00012 1.03201 D10 3.13645 0.00000 -0.00006 -0.00005 -0.00012 3.13633 D11 0.08727 -0.00133 0.00000 0.00000 0.00000 0.08727 D12 -1.99778 -0.00068 0.00004 -0.00002 0.00001 -1.99777 D13 2.08345 -0.00068 0.00002 -0.00001 0.00001 2.08347 D14 -3.10201 -0.00066 -0.00003 0.00002 -0.00002 -3.10203 D15 1.09612 -0.00002 0.00000 0.00000 0.00000 1.09612 D16 -1.10583 -0.00001 -0.00002 0.00001 0.00000 -1.10583 D17 1.04182 -0.00015 -0.00012 0.00009 -0.00003 1.04180 D18 -3.13712 -0.00015 -0.00013 0.00010 -0.00003 -3.13715 D19 -1.03866 -0.00015 -0.00013 0.00009 -0.00004 -1.03870 D20 -1.03744 0.00022 -0.00008 0.00008 0.00000 -1.03744 D21 1.06681 0.00022 -0.00009 0.00008 -0.00001 1.06680 D22 -3.11792 0.00022 -0.00009 0.00007 -0.00002 -3.11794 D23 -3.05634 -0.00007 -0.00013 0.00008 -0.00005 -3.05639 D24 -0.95210 -0.00007 -0.00014 0.00008 -0.00006 -0.95215 D25 1.14636 -0.00007 -0.00014 0.00007 -0.00007 1.14629 D26 1.06818 -0.00014 0.00006 -0.00006 0.00000 1.06818 D27 -1.03060 -0.00014 0.00007 -0.00005 0.00001 -1.03059 D28 -3.11065 -0.00014 0.00003 -0.00006 -0.00003 -3.11068 D29 3.10091 0.00021 0.00005 -0.00006 -0.00001 3.10090 D30 1.00213 0.00021 0.00005 -0.00005 0.00000 1.00213 D31 -1.07792 0.00020 0.00002 -0.00006 -0.00004 -1.07796 D32 -1.12264 -0.00006 0.00007 -0.00006 0.00002 -1.12262 D33 3.06177 -0.00006 0.00008 -0.00005 0.00003 3.06180 D34 0.98172 -0.00007 0.00004 -0.00005 -0.00001 0.98171 D35 3.10116 0.00000 0.00045 0.00000 0.00045 3.10161 D36 -1.10271 0.00000 0.00046 0.00000 0.00046 -1.10225 D37 0.99347 0.00000 0.00050 0.00001 0.00051 0.99398 D38 -1.08857 0.00000 0.00043 -0.00002 0.00041 -1.08815 D39 0.99075 0.00000 0.00045 -0.00002 0.00043 0.99118 D40 3.08693 0.00000 0.00049 -0.00001 0.00048 3.08741 D41 1.00340 0.00000 0.00048 -0.00002 0.00045 1.00386 D42 3.08272 0.00000 0.00049 -0.00002 0.00047 3.08319 D43 -1.10429 0.00000 0.00053 -0.00001 0.00052 -1.10377 D44 3.10221 0.00000 0.00102 0.00012 0.00114 3.10335 D45 -1.08377 0.00000 0.00102 0.00015 0.00117 -1.08260 D46 1.00459 0.00000 0.00103 0.00011 0.00114 1.00573 D47 0.99373 0.00000 0.00103 0.00012 0.00115 0.99488 D48 3.09093 0.00000 0.00103 0.00016 0.00119 3.09212 D49 -1.10389 0.00000 0.00103 0.00012 0.00115 -1.10274 D50 -1.10297 0.00000 0.00103 0.00014 0.00116 -1.10181 D51 0.99423 0.00000 0.00103 0.00017 0.00120 0.99543 D52 3.08259 0.00000 0.00103 0.00013 0.00116 3.08375 D53 1.26762 0.00000 0.00012 0.00001 0.00013 1.26774 D54 -1.86114 0.00000 0.00019 -0.00001 0.00018 -1.86096 D55 -2.90383 0.00000 0.00009 0.00002 0.00012 -2.90371 D56 0.25059 0.00000 0.00017 0.00000 0.00017 0.25077 D57 -0.80942 0.00000 0.00012 0.00002 0.00013 -0.80928 D58 2.34501 0.00000 0.00019 0.00000 0.00019 2.34520 D59 -3.12880 0.00000 0.00009 -0.00001 0.00008 -3.12872 D60 0.01715 0.00000 0.00011 -0.00003 0.00008 0.01723 D61 0.00057 0.00000 0.00002 0.00000 0.00002 0.00060 D62 -3.13666 0.00000 0.00004 -0.00002 0.00003 -3.13663 D63 3.12949 0.00000 -0.00009 0.00001 -0.00008 3.12942 D64 -0.01537 0.00000 -0.00012 0.00004 -0.00008 -0.01544 D65 0.00031 0.00000 -0.00002 0.00000 -0.00003 0.00028 D66 3.13864 0.00000 -0.00005 0.00002 -0.00003 3.13861 D67 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00108 D68 -3.13963 0.00000 0.00001 -0.00002 -0.00001 -3.13964 D69 3.13621 0.00000 -0.00002 0.00001 -0.00001 3.13620 D70 -0.00234 0.00000 -0.00001 0.00000 -0.00001 -0.00235 D71 0.00068 0.00000 -0.00003 0.00002 -0.00001 0.00068 D72 -3.13930 0.00000 -0.00001 -0.00001 -0.00002 -3.13932 D73 3.13923 0.00000 -0.00003 0.00003 0.00000 3.13922 D74 -0.00076 0.00000 -0.00002 0.00000 -0.00002 -0.00077 D75 0.00018 0.00000 0.00002 -0.00002 0.00000 0.00019 D76 -3.13944 0.00000 0.00003 -0.00002 0.00000 -3.13944 D77 3.14017 0.00000 0.00001 0.00001 0.00002 3.14018 D78 0.00054 0.00000 0.00001 0.00001 0.00002 0.00056 D79 -0.00069 0.00000 0.00000 0.00001 0.00001 -0.00068 D80 -3.13905 0.00000 0.00002 -0.00001 0.00001 -3.13904 D81 3.13894 0.00000 0.00000 0.00002 0.00001 3.13895 D82 0.00058 0.00000 0.00002 -0.00001 0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002177 0.001800 NO RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-3.591486D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030419 -0.062733 0.011114 2 6 0 -0.036648 0.034078 1.344075 3 6 0 1.132461 0.021874 2.293353 4 1 0 2.058518 0.010456 1.697586 5 6 0 1.110240 -1.228695 3.199625 6 1 0 1.150949 -2.145924 2.599452 7 1 0 1.957675 -1.237185 3.894160 8 1 0 0.190573 -1.272014 3.796634 9 14 0 1.214152 1.661044 3.298598 10 6 0 -0.356222 1.876902 4.338090 11 1 0 -0.304001 2.787474 4.946555 12 1 0 -1.237420 1.964742 3.691574 13 1 0 -0.530801 1.033884 5.016719 14 6 0 1.379168 3.113116 2.095396 15 1 0 1.389891 4.069913 2.630340 16 1 0 2.303062 3.052854 1.507865 17 1 0 0.542549 3.127355 1.387754 18 6 0 2.731458 1.615439 4.435263 19 6 0 4.029921 1.749454 3.906364 20 6 0 5.160652 1.703627 4.722444 21 6 0 5.020116 1.522371 6.099899 22 6 0 3.745292 1.387285 6.650583 23 6 0 2.619069 1.433388 5.825833 24 1 0 1.636090 1.328076 6.279088 25 1 0 3.626723 1.247822 7.722393 26 1 0 5.898690 1.488261 6.739184 27 1 0 6.150338 1.811957 4.285359 28 1 0 4.166520 1.896839 2.836451 29 6 0 -1.150100 -0.071669 -0.918567 30 1 0 -1.108101 0.763742 -1.631229 31 1 0 -1.178815 -0.991837 -1.518404 32 1 0 -2.095035 0.001917 -0.369028 33 1 0 1.012673 -0.138177 -0.460419 34 1 0 -1.026181 0.084993 1.807307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338154 0.000000 3 C 2.535798 1.506019 0.000000 4 H 2.638699 2.124912 1.101205 0.000000 5 C 3.562595 2.520519 1.544586 2.165837 0.000000 6 H 3.506389 2.781864 2.189381 2.507394 1.096893 7 H 4.491291 3.477983 2.197451 2.528184 1.095717 8 H 3.977206 2.787929 2.195712 3.088682 1.097308 9 Si 3.896175 2.834022 1.924596 2.449619 2.893300 10 C 4.757562 3.530192 3.136599 4.035697 3.618197 11 H 5.709124 4.542084 4.092853 4.883556 4.602331 12 H 4.389061 3.268038 3.368396 4.319540 3.993940 13 H 5.154961 3.838244 3.347734 4.332277 3.333783 14 C 4.031052 3.471239 3.107383 3.200979 4.488092 15 H 5.078118 4.469615 4.070191 4.218564 5.336435 16 H 4.136672 3.822837 3.342774 3.058101 4.755685 17 H 3.511991 3.147339 3.288178 3.479830 4.751876 18 C 5.448392 4.440559 3.111916 3.244025 3.499179 19 C 5.869669 5.103414 3.739200 3.433547 4.230058 20 C 7.185816 6.419712 4.995508 4.651863 5.227172 21 C 8.030127 7.099560 5.644037 5.517002 5.591698 22 C 7.745023 6.655319 5.260864 5.410457 5.069119 23 C 6.538383 5.394169 4.084213 4.402429 4.032396 24 H 6.618159 5.369063 4.224439 4.785889 4.036916 25 H 8.608995 7.454959 6.099080 6.347334 5.737705 26 H 9.061408 8.151692 6.680767 6.507575 6.545195 27 H 7.696561 7.077486 5.687845 5.165749 5.985564 28 H 5.378642 4.833600 3.607765 3.049447 4.386537 29 C 1.502668 2.523986 3.941480 4.140801 4.838115 30 H 2.162540 3.245436 4.579610 4.655741 5.676970 31 H 2.159839 3.248204 4.571553 4.671992 5.249350 32 H 2.160148 2.678192 4.183945 4.639285 4.952119 33 H 1.092180 2.094503 2.761019 2.402679 3.820297 34 H 2.089147 1.093778 2.213584 3.087549 2.868557 6 7 8 9 10 6 H 0.000000 7 H 1.775636 0.000000 8 H 1.766150 1.770134 0.000000 9 Si 3.871150 3.050778 3.146201 0.000000 10 C 4.634388 3.904962 3.241578 1.895577 0.000000 11 H 5.653687 4.735038 4.248101 2.507867 1.096402 12 H 4.877972 4.527914 3.539320 2.501373 1.096452 13 H 4.333894 3.551113 2.706687 2.527871 1.096218 14 C 5.288068 4.742925 4.851426 1.892997 3.093457 15 H 6.220505 5.484971 5.597749 2.506013 3.282471 16 H 5.435644 4.921192 5.329686 2.515866 4.057687 17 H 5.444799 5.228179 5.028025 2.500488 3.328048 18 C 4.473932 3.004829 3.898889 1.896393 3.100254 19 C 5.017019 3.635157 4.886912 2.881970 4.409182 20 C 5.950114 4.426453 5.866280 4.195713 5.532960 21 C 6.378085 4.675359 6.036398 4.727777 5.668745 22 C 5.968739 4.204912 5.277587 4.209206 4.733895 23 C 5.037498 3.361661 4.163465 2.900438 3.355956 24 H 5.083676 3.517366 3.874605 3.028567 2.835135 25 H 6.625066 4.859666 5.793815 5.055810 5.264324 26 H 7.272257 5.572595 6.990015 5.814841 6.711201 27 H 6.595529 5.198916 6.728189 5.036110 6.507098 28 H 5.049136 3.977417 5.174141 2.997608 4.765554 29 C 4.687624 5.846283 5.046915 5.135802 5.662121 30 H 5.609646 6.628168 5.940754 5.522789 6.118596 31 H 4.869955 6.260480 5.495758 5.997297 6.573039 32 H 4.895049 6.011206 4.919313 5.211036 5.356864 33 H 3.662374 4.589466 4.481510 4.172289 5.381459 34 H 3.216267 3.873822 2.698032 3.118810 3.172482 11 12 13 14 15 11 H 0.000000 12 H 1.767239 0.000000 13 H 1.769587 1.766865 0.000000 14 C 3.326891 3.273084 4.062673 0.000000 15 H 3.143051 3.529976 4.312926 1.096239 0.000000 16 H 4.323400 4.299719 4.941566 1.096542 1.768683 17 H 3.673857 3.134892 4.324822 1.095852 1.774944 18 C 3.293796 4.053033 3.364318 3.089774 3.328962 19 C 4.576283 5.276113 4.748170 3.487932 3.739321 20 C 5.575606 6.485846 5.738274 4.815357 4.918826 21 C 5.592576 6.719559 5.676670 5.641189 5.630839 22 C 4.610966 5.823796 4.591228 5.415419 5.376500 23 C 3.339314 4.439583 3.276576 4.274927 4.321264 24 H 2.769375 3.918881 2.524983 4.555837 4.570738 25 H 5.052366 6.357780 4.965023 6.339867 6.236715 26 H 6.585958 7.774253 6.671709 6.680643 6.623956 27 H 6.561045 7.413157 6.765937 5.408606 5.522618 28 H 5.023079 5.471600 5.250055 3.130148 3.531912 29 C 6.579531 5.040635 6.069053 5.062018 6.016561 30 H 6.928875 5.458146 6.678433 5.059032 5.944048 31 H 7.539508 5.990715 6.872503 6.037671 7.030764 32 H 6.262791 4.590934 5.702460 5.274754 6.139179 33 H 6.287163 5.169548 5.809912 4.151797 5.234798 34 H 4.204738 2.669933 3.383212 3.877915 4.732270 16 17 18 19 20 16 H 0.000000 17 H 1.766178 0.000000 18 C 3.289277 4.045309 0.000000 19 C 3.230123 4.517054 1.408439 0.000000 20 C 4.507744 5.871459 2.447699 1.395220 0.000000 21 C 5.550815 6.695438 2.831542 2.417364 1.396419 22 C 5.594792 6.401779 2.446948 2.782610 2.412682 23 C 4.622487 5.184400 1.406933 2.403074 2.783908 24 H 5.117058 5.325259 2.163816 3.396735 3.871268 25 H 6.605345 7.291943 3.426640 3.869920 3.400057 26 H 6.537828 7.746785 3.918620 3.403731 2.158314 27 H 4.904675 6.447766 3.427803 2.154927 1.087317 28 H 2.563979 4.092195 2.166746 1.088621 2.140700 29 C 5.251147 4.291612 6.824685 7.309519 8.648599 30 H 5.170104 4.174395 7.229795 7.618126 8.974955 31 H 6.135250 5.326968 7.585136 8.004606 9.295297 32 H 5.672231 4.451011 6.998550 7.671242 9.025735 33 H 3.965088 3.781595 5.476961 5.633448 6.889125 34 H 4.470092 3.448609 4.834074 5.721944 7.028150 21 22 23 24 25 21 C 0.000000 22 C 1.395234 0.000000 23 C 2.418276 1.396680 0.000000 24 H 3.394332 2.142486 1.087556 0.000000 25 H 2.156248 1.087329 2.155630 2.460121 0.000000 26 H 1.087079 2.157584 3.404869 4.290350 2.487236 27 H 2.157271 3.399835 3.871207 4.958582 4.301172 28 H 3.393957 3.871005 3.397911 4.310257 4.958329 29 C 9.480053 9.131563 7.871389 7.844002 9.961189 30 H 9.894488 9.619389 8.363492 8.391792 10.494910 31 H 10.138369 9.830534 8.616465 8.608517 10.653713 32 H 9.735716 9.235995 7.915061 7.738051 9.988088 33 H 7.864782 7.769208 6.675874 6.925280 8.701303 34 H 7.553152 6.922444 5.590578 5.350679 7.615112 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289367 2.458063 0.000000 29 C 10.524256 9.161075 6.800120 0.000000 30 H 10.940012 9.422829 7.004691 1.098892 0.000000 31 H 11.154807 9.760195 7.475414 1.098789 1.760621 32 H 10.799793 9.639800 7.285115 1.095587 1.774139 33 H 8.851708 7.260925 4.995738 2.211766 2.584944 34 H 8.616635 7.786242 5.595182 2.733183 3.505844 31 32 33 34 31 H 0.000000 32 H 1.774281 0.000000 33 H 2.578892 3.112206 0.000000 34 H 3.499031 2.426064 3.057664 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2061778 0.2946111 0.2916464 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1384472367 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000054 0.000009 -0.000024 Rot= 1.000000 -0.000001 0.000003 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943501759 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109141 0.001650079 -0.000115227 2 6 -0.000174097 -0.002891876 0.000173738 3 6 0.000080902 0.002960830 -0.000066060 4 1 -0.000021972 -0.001709460 0.000001115 5 6 -0.000002765 -0.000000004 0.000000245 6 1 -0.000004524 0.000000865 -0.000002235 7 1 -0.000003227 -0.000001487 -0.000001941 8 1 -0.000003105 0.000001985 -0.000002450 9 14 0.000003066 0.000000909 0.000000857 10 6 -0.000000704 0.000000197 -0.000001025 11 1 0.000003493 0.000001555 0.000001629 12 1 0.000001259 0.000003966 0.000001817 13 1 0.000000200 0.000001594 0.000000282 14 6 0.000005009 0.000003431 0.000004937 15 1 0.000004472 0.000000568 0.000000408 16 1 0.000002380 -0.000000397 0.000000430 17 1 0.000001700 0.000000667 0.000001991 18 6 -0.000000071 -0.000003210 0.000001259 19 6 0.000000876 -0.000004676 0.000001005 20 6 0.000001354 -0.000006242 0.000000910 21 6 0.000001109 -0.000007681 -0.000000142 22 6 -0.000000097 -0.000005638 0.000000093 23 6 0.000000156 -0.000003725 0.000001179 24 1 0.000000706 -0.000002618 0.000000324 25 1 0.000000327 -0.000006438 0.000000251 26 1 0.000000575 -0.000008981 0.000000476 27 1 0.000001106 -0.000007473 0.000000625 28 1 0.000001311 -0.000003528 0.000000401 29 6 -0.000001705 0.000006798 -0.000000920 30 1 -0.000000400 0.000007486 -0.000000163 31 1 -0.000002604 0.000007515 -0.000001592 32 1 -0.000001345 0.000007667 -0.000000718 33 1 -0.000001777 0.000003042 -0.000000678 34 1 -0.000000751 0.000004281 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960830 RMS 0.000473539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327705 RMS 0.000159699 Search for a local minimum. Step number 10 out of a maximum of 186 on scan point 2 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.06D-08 DEPred=-3.59D-09 R= 2.95D+00 Trust test= 2.95D+00 RLast= 3.80D-03 DXMaxT set to 3.40D-01 ITU= 0 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00073 0.00104 0.00187 0.00242 0.00250 Eigenvalues --- 0.00509 0.01247 0.01502 0.01849 0.01989 Eigenvalues --- 0.02073 0.02093 0.02134 0.02141 0.02145 Eigenvalues --- 0.02147 0.02152 0.02870 0.03143 0.03674 Eigenvalues --- 0.04761 0.04980 0.05304 0.05435 0.05482 Eigenvalues --- 0.05611 0.05764 0.05769 0.05845 0.05869 Eigenvalues --- 0.07144 0.07185 0.12754 0.14134 0.14356 Eigenvalues --- 0.15621 0.15782 0.15953 0.15985 0.15988 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16022 0.16110 0.16121 Eigenvalues --- 0.16271 0.16657 0.16906 0.17476 0.17991 Eigenvalues --- 0.18408 0.19044 0.19830 0.19974 0.20016 Eigenvalues --- 0.21875 0.21998 0.22011 0.23482 0.23979 Eigenvalues --- 0.28269 0.31712 0.33466 0.33836 0.33857 Eigenvalues --- 0.34004 0.34054 0.34072 0.34084 0.34091 Eigenvalues --- 0.34119 0.34127 0.34168 0.34240 0.34427 Eigenvalues --- 0.34498 0.34782 0.34949 0.35122 0.35124 Eigenvalues --- 0.35127 0.35152 0.35554 0.41349 0.41460 Eigenvalues --- 0.44767 0.45535 0.46266 0.46366 0.57949 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.42053359D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36591 -0.48450 -0.07841 0.32979 -0.13280 Iteration 1 RMS(Cart)= 0.00007797 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52874 0.00000 0.00000 0.00000 0.00000 2.52874 R2 2.83963 0.00000 0.00000 0.00000 0.00000 2.83963 R3 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R4 2.84596 0.00000 0.00000 0.00000 0.00000 2.84597 R5 2.06694 0.00000 0.00000 0.00000 0.00000 2.06694 R6 2.08098 0.00000 0.00000 0.00000 0.00000 2.08097 R7 2.91884 0.00000 0.00001 0.00000 0.00001 2.91885 R8 3.63696 0.00000 -0.00001 0.00001 0.00000 3.63696 R9 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 R10 2.07061 0.00000 0.00000 0.00000 0.00000 2.07060 R11 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 R12 3.58212 0.00000 0.00001 0.00000 0.00001 3.58213 R13 3.57725 0.00000 0.00000 0.00000 0.00000 3.57724 R14 3.58366 0.00000 0.00000 0.00000 0.00000 3.58366 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R17 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R18 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R19 2.07216 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R21 2.66156 0.00000 0.00000 0.00000 0.00000 2.66156 R22 2.65872 0.00000 0.00000 0.00000 0.00000 2.65872 R23 2.63658 0.00000 0.00000 0.00000 0.00000 2.63658 R24 2.05719 0.00000 0.00000 0.00000 0.00000 2.05720 R25 2.63885 0.00000 0.00000 0.00000 0.00000 2.63885 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63661 0.00000 0.00000 0.00000 0.00000 2.63661 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63934 0.00000 0.00000 0.00000 0.00000 2.63934 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R33 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R34 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A1 2.18627 0.00000 0.00000 0.00000 0.00000 2.18627 A2 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A3 2.02531 0.00000 0.00000 0.00000 0.00000 2.02531 A4 2.19985 0.00001 -0.00001 0.00000 -0.00001 2.19985 A5 2.06075 0.00003 0.00000 0.00000 0.00000 2.06075 A6 2.02165 -0.00001 0.00000 0.00000 0.00000 2.02165 A7 1.88798 0.00001 -0.00001 0.00000 -0.00001 1.88797 A8 1.94468 -0.00014 -0.00001 0.00001 0.00000 1.94468 A9 1.93401 0.00016 -0.00001 0.00000 -0.00001 1.93400 A10 1.89773 -0.00046 0.00001 0.00000 0.00001 1.89774 A11 1.82938 0.00047 0.00001 0.00000 0.00001 1.82940 A12 1.96462 -0.00001 -0.00001 0.00000 -0.00001 1.96461 A13 1.93420 0.00000 -0.00001 0.00001 0.00000 1.93420 A14 1.94664 0.00000 -0.00001 0.00001 0.00000 1.94664 A15 1.94255 0.00000 -0.00002 0.00001 -0.00001 1.94253 A16 1.88772 0.00000 0.00001 -0.00001 0.00000 1.88772 A17 1.87107 0.00000 0.00001 -0.00001 0.00000 1.87108 A18 1.87867 0.00000 0.00001 0.00000 0.00001 1.87867 A19 1.92650 0.00000 -0.00001 0.00001 0.00000 1.92650 A20 1.90184 0.00000 -0.00001 -0.00001 -0.00002 1.90181 A21 1.90344 0.00000 0.00002 0.00000 0.00002 1.90346 A22 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A23 1.91440 0.00000 -0.00002 0.00000 -0.00002 1.91439 A24 1.90675 0.00000 0.00002 0.00000 0.00002 1.90678 A25 1.93847 0.00000 -0.00002 0.00000 -0.00002 1.93845 A26 1.93005 0.00000 0.00003 0.00000 0.00003 1.93008 A27 1.96475 0.00000 0.00000 0.00000 0.00000 1.96475 A28 1.87442 0.00000 0.00000 0.00000 0.00000 1.87441 A29 1.87833 0.00000 -0.00001 0.00000 -0.00001 1.87832 A30 1.87407 0.00000 0.00001 0.00000 0.00000 1.87407 A31 1.93927 0.00000 0.00003 0.00001 0.00004 1.93932 A32 1.95180 0.00000 0.00000 0.00000 0.00000 1.95180 A33 1.93249 0.00000 -0.00004 -0.00001 -0.00005 1.93244 A34 1.87673 0.00000 0.00000 0.00000 0.00001 1.87674 A35 1.88729 0.00000 0.00000 0.00000 0.00000 1.88730 A36 1.87335 0.00000 0.00000 -0.00001 -0.00001 1.87334 A37 2.10628 0.00000 0.00001 -0.00001 0.00000 2.10628 A38 2.13130 0.00000 -0.00001 0.00001 0.00000 2.13129 A39 2.04554 0.00000 0.00000 0.00000 0.00000 2.04554 A40 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A41 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A42 2.06873 0.00000 0.00000 0.00000 0.00000 2.06873 A43 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A46 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A47 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A49 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A50 2.09568 0.00000 0.00000 0.00000 0.00000 2.09567 A51 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A52 2.12175 0.00000 0.00000 0.00000 0.00000 2.12174 A53 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A54 2.07091 0.00000 0.00000 0.00000 0.00000 2.07090 A55 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 A56 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A57 1.94643 0.00000 0.00000 0.00000 0.00000 1.94643 A58 1.85835 0.00000 0.00000 0.00000 0.00000 1.85835 A59 1.88305 0.00000 0.00000 0.00000 0.00000 1.88305 A60 1.88339 0.00000 0.00000 0.00000 0.00000 1.88340 D1 3.12272 0.00034 0.00000 0.00001 0.00001 3.12273 D2 0.02979 -0.00034 0.00001 0.00000 0.00001 0.02981 D3 -0.02361 0.00034 0.00000 0.00001 0.00000 -0.02361 D4 -3.11654 -0.00034 0.00001 0.00000 0.00000 -3.11654 D5 2.09654 0.00000 -0.00003 -0.00001 -0.00005 2.09649 D6 -2.11421 0.00000 -0.00003 -0.00001 -0.00005 -2.11426 D7 -0.00989 0.00000 -0.00003 -0.00001 -0.00004 -0.00993 D8 -1.04043 0.00000 -0.00002 -0.00001 -0.00004 -1.04046 D9 1.03201 0.00000 -0.00003 -0.00001 -0.00004 1.03197 D10 3.13633 0.00000 -0.00002 -0.00001 -0.00004 3.13630 D11 0.08727 -0.00133 0.00000 0.00000 0.00000 0.08727 D12 -1.99777 -0.00068 -0.00001 0.00000 -0.00001 -1.99778 D13 2.08347 -0.00068 0.00001 0.00000 0.00001 2.08347 D14 -3.10203 -0.00066 -0.00001 0.00001 0.00000 -3.10203 D15 1.09612 -0.00002 -0.00002 0.00001 -0.00001 1.09611 D16 -1.10583 -0.00001 0.00000 0.00001 0.00000 -1.10583 D17 1.04180 -0.00015 -0.00001 -0.00001 -0.00002 1.04177 D18 -3.13715 -0.00015 0.00000 -0.00001 -0.00002 -3.13717 D19 -1.03870 -0.00015 -0.00001 -0.00001 -0.00002 -1.03872 D20 -1.03744 0.00022 -0.00001 -0.00001 -0.00002 -1.03746 D21 1.06680 0.00022 0.00000 -0.00001 -0.00001 1.06679 D22 -3.11794 0.00022 -0.00001 -0.00001 -0.00002 -3.11796 D23 -3.05639 -0.00006 -0.00003 -0.00001 -0.00004 -3.05643 D24 -0.95215 -0.00006 -0.00002 -0.00001 -0.00003 -0.95219 D25 1.14629 -0.00006 -0.00003 -0.00001 -0.00004 1.14625 D26 1.06818 -0.00014 -0.00004 0.00000 -0.00005 1.06814 D27 -1.03059 -0.00014 -0.00003 0.00000 -0.00003 -1.03062 D28 -3.11068 -0.00014 -0.00006 0.00000 -0.00006 -3.11073 D29 3.10090 0.00021 -0.00005 0.00000 -0.00005 3.10085 D30 1.00213 0.00021 -0.00003 0.00000 -0.00003 1.00209 D31 -1.07796 0.00021 -0.00006 0.00000 -0.00006 -1.07802 D32 -1.12262 -0.00006 -0.00003 -0.00001 -0.00003 -1.12265 D33 3.06180 -0.00006 -0.00001 0.00000 -0.00002 3.06178 D34 0.98171 -0.00007 -0.00004 0.00000 -0.00004 0.98166 D35 3.10161 0.00000 0.00003 -0.00002 0.00001 3.10162 D36 -1.10225 0.00000 0.00003 -0.00002 0.00001 -1.10223 D37 0.99398 0.00000 0.00005 -0.00002 0.00004 0.99402 D38 -1.08815 0.00000 0.00001 -0.00003 -0.00002 -1.08817 D39 0.99118 0.00000 0.00001 -0.00003 -0.00002 0.99116 D40 3.08741 0.00000 0.00004 -0.00003 0.00001 3.08741 D41 1.00386 0.00000 0.00002 -0.00003 0.00000 1.00385 D42 3.08319 0.00000 0.00003 -0.00003 0.00000 3.08319 D43 -1.10377 0.00000 0.00005 -0.00003 0.00002 -1.10375 D44 3.10335 0.00000 0.00013 0.00003 0.00016 3.10351 D45 -1.08260 0.00000 0.00016 0.00005 0.00020 -1.08239 D46 1.00573 0.00000 0.00013 0.00003 0.00016 1.00589 D47 0.99488 0.00000 0.00014 0.00003 0.00018 0.99506 D48 3.09212 0.00000 0.00017 0.00005 0.00022 3.09234 D49 -1.10274 0.00000 0.00014 0.00003 0.00018 -1.10257 D50 -1.10181 0.00000 0.00015 0.00003 0.00019 -1.10163 D51 0.99543 0.00000 0.00018 0.00005 0.00023 0.99566 D52 3.08375 0.00000 0.00015 0.00003 0.00019 3.08394 D53 1.26774 0.00000 0.00002 -0.00001 0.00001 1.26775 D54 -1.86096 0.00000 0.00002 -0.00003 -0.00001 -1.86097 D55 -2.90371 0.00000 0.00001 0.00000 0.00001 -2.90371 D56 0.25077 0.00000 0.00001 -0.00002 -0.00001 0.25076 D57 -0.80928 0.00000 0.00001 0.00000 0.00001 -0.80928 D58 2.34520 0.00000 0.00001 -0.00002 0.00000 2.34519 D59 -3.12872 0.00000 0.00001 -0.00002 -0.00001 -3.12874 D60 0.01723 0.00000 0.00001 -0.00002 0.00000 0.01723 D61 0.00060 0.00000 0.00000 -0.00001 0.00000 0.00059 D62 -3.13663 0.00000 0.00001 0.00000 0.00001 -3.13662 D63 3.12942 0.00000 -0.00001 0.00002 0.00001 3.12943 D64 -0.01544 0.00000 -0.00001 0.00002 0.00001 -0.01544 D65 0.00028 0.00000 0.00000 0.00001 0.00000 0.00029 D66 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D67 -0.00108 0.00000 0.00000 0.00001 0.00000 -0.00108 D68 -3.13964 0.00000 0.00000 0.00001 0.00000 -3.13963 D69 3.13620 0.00000 0.00000 0.00000 -0.00001 3.13619 D70 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00236 D71 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00067 D72 -3.13932 0.00000 0.00000 0.00001 0.00000 -3.13932 D73 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13922 D74 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D75 0.00019 0.00000 0.00000 0.00001 0.00001 0.00019 D76 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D77 3.14018 0.00000 0.00000 -0.00001 0.00000 3.14018 D78 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D79 -0.00068 0.00000 0.00000 -0.00001 0.00000 -0.00068 D80 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D81 3.13895 0.00000 0.00000 -0.00001 -0.00001 3.13895 D82 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-6.123094D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3382 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5027 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,3) 1.506 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1012 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5446 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9246 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0973 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8956 -DE/DX = 0.0 ! ! R13 R(9,14) 1.893 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8964 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0962 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0959 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4084 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4069 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0886 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3967 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.2638 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.694 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0417 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.0424 -DE/DX = 0.0 ! ! A5 A(1,2,34) 118.0721 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.8317 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.1733 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.4217 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 110.8104 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 108.7318 -DE/DX = -0.0005 ! ! A11 A(4,3,9) 104.816 -DE/DX = 0.0005 ! ! A12 A(5,3,9) 112.5643 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8216 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5344 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2997 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1581 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2045 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6398 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.3802 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9673 -DE/DX = 0.0 ! ! A21 A(3,9,18) 109.0593 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4764 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6873 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2489 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0662 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.5839 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5719 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3961 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6203 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3762 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.112 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8298 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7234 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5288 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1339 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3351 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6809 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1143 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2009 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6264 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8434 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5297 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9781 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9514 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0703 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.594 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1871 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2188 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0334 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0734 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8931 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5671 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7785 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6541 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5116 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3003 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.522 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4757 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8906 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9105 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.9188 -DE/DX = 0.0003 ! ! D2 D(29,1,2,34) 1.707 -DE/DX = -0.0003 ! ! D3 D(33,1,2,3) -1.3528 -DE/DX = 0.0003 ! ! D4 D(33,1,2,34) -178.5647 -DE/DX = -0.0003 ! ! D5 D(2,1,29,30) 120.1227 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.1353 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.5665 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6121 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1299 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.6987 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 4.9999 -DE/DX = -0.0013 ! ! D12 D(1,2,3,5) -114.4637 -DE/DX = -0.0007 ! ! D13 D(1,2,3,9) 119.3738 -DE/DX = -0.0007 ! ! D14 D(34,2,3,4) -177.7333 -DE/DX = -0.0007 ! ! D15 D(34,2,3,5) 62.8031 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -63.3594 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.6906 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) -179.7453 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -59.5133 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -59.4409 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 61.1232 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) -178.6448 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -175.1185 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.5544 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 65.6776 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 61.2024 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -59.0484 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -178.2286 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 177.6684 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 57.4176 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -61.7626 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -64.3212 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 175.428 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 56.2478 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 177.709 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -63.1542 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 56.9508 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -62.3465 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 56.7904 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 176.8954 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 57.5167 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 176.6535 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -63.2415 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.8088 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.0281 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.624 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.0024 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.1654 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.1825 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.1292 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.0338 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.6859 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 72.6363 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -106.6252 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -166.3705 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 14.3679 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -46.3685 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 134.3699 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2627 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.9874 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0341 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7158 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3023 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8849 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0163 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8291 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0621 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8879 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.691 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1348 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0387 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8698 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8643 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0443 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0107 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8765 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9192 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.032 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0387 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8536 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8487 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00603396 RMS(Int)= 0.00512634 Iteration 2 RMS(Cart)= 0.00014281 RMS(Int)= 0.00512618 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00512618 Iteration 1 RMS(Cart)= 0.00363586 RMS(Int)= 0.00311320 Iteration 2 RMS(Cart)= 0.00219937 RMS(Int)= 0.00346448 Iteration 3 RMS(Cart)= 0.00133285 RMS(Int)= 0.00395758 Iteration 4 RMS(Cart)= 0.00080851 RMS(Int)= 0.00432641 Iteration 5 RMS(Cart)= 0.00049071 RMS(Int)= 0.00456954 Iteration 6 RMS(Cart)= 0.00029792 RMS(Int)= 0.00472310 Iteration 7 RMS(Cart)= 0.00018091 RMS(Int)= 0.00481832 Iteration 8 RMS(Cart)= 0.00010986 RMS(Int)= 0.00487683 Iteration 9 RMS(Cart)= 0.00006672 RMS(Int)= 0.00491261 Iteration 10 RMS(Cart)= 0.00004053 RMS(Int)= 0.00493442 Iteration 11 RMS(Cart)= 0.00002461 RMS(Int)= 0.00494771 Iteration 12 RMS(Cart)= 0.00001495 RMS(Int)= 0.00495579 Iteration 13 RMS(Cart)= 0.00000908 RMS(Int)= 0.00496070 Iteration 14 RMS(Cart)= 0.00000552 RMS(Int)= 0.00496368 Iteration 15 RMS(Cart)= 0.00000335 RMS(Int)= 0.00496550 Iteration 16 RMS(Cart)= 0.00000203 RMS(Int)= 0.00496660 Iteration 17 RMS(Cart)= 0.00000124 RMS(Int)= 0.00496727 Iteration 18 RMS(Cart)= 0.00000075 RMS(Int)= 0.00496768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031784 -0.072891 0.009656 2 6 0 -0.034254 0.061130 1.339491 3 6 0 1.132203 0.027000 2.291519 4 1 0 2.059569 0.054578 1.698209 5 6 0 1.105350 -1.227071 3.192823 6 1 0 1.150478 -2.141950 2.589387 7 1 0 1.948481 -1.237595 3.892551 8 1 0 0.182039 -1.273371 3.783956 9 14 0 1.213858 1.663362 3.301336 10 6 0 -0.355744 1.875409 4.342784 11 1 0 -0.303483 2.784294 4.953764 12 1 0 -1.237562 1.964583 3.697300 13 1 0 -0.529257 1.030392 5.019198 14 6 0 1.377013 3.118902 2.102077 15 1 0 1.387840 4.074212 2.639667 16 1 0 2.300326 3.060700 1.513425 17 1 0 0.539661 3.134714 1.395334 18 6 0 2.732144 1.615401 4.436593 19 6 0 4.030087 1.751642 3.906987 20 6 0 5.161528 1.704160 4.721988 21 6 0 5.022249 1.518944 6.099043 22 6 0 3.747963 1.381588 6.650412 23 6 0 2.621022 1.429371 5.826740 24 1 0 1.638485 1.322229 6.280522 25 1 0 3.630373 1.239045 7.721925 26 1 0 5.901377 1.483535 6.737495 27 1 0 6.150785 1.814287 4.284380 28 1 0 4.165703 1.902124 2.837379 29 6 0 -1.148246 -0.086181 -0.920595 30 1 0 -1.091172 0.728836 -1.655549 31 1 0 -1.192850 -1.021620 -1.495401 32 1 0 -2.092036 0.018848 -0.374124 33 1 0 1.012811 -0.178360 -0.458746 34 1 0 -1.024648 0.120381 1.799886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338201 0.000000 3 C 2.535310 1.506036 0.000000 4 H 2.641850 2.124339 1.101266 0.000000 5 C 3.552074 2.528438 1.544592 2.187928 0.000000 6 H 3.491059 2.796318 2.189384 2.538775 1.096893 7 H 4.484098 3.483682 2.197456 2.548958 1.095718 8 H 3.963466 2.793400 2.195710 3.104659 1.097309 9 Si 3.904744 2.823786 1.924598 2.423517 2.894504 10 C 4.766764 3.523454 3.136604 4.017828 3.616986 11 H 5.720150 4.533330 4.092849 4.861483 4.601823 12 H 4.400143 3.260422 3.368417 4.302972 3.991289 13 H 5.160185 3.837283 3.347757 4.322407 3.332225 14 C 4.046654 3.452996 3.107359 3.165293 4.488987 15 H 5.094537 4.451700 4.070194 4.182705 5.337544 16 H 4.150542 3.804989 3.342646 3.021404 4.757450 17 H 3.530831 3.127205 3.288181 3.448056 4.751435 18 C 5.453443 4.434045 3.111940 3.222930 3.503294 19 C 5.874056 5.095952 3.739232 3.411988 4.235190 20 C 7.188759 6.413811 4.995548 4.635354 5.232880 21 C 8.032392 7.095546 5.644076 5.503561 5.597214 22 C 7.747589 6.652418 5.260899 5.397773 5.073798 23 C 6.542126 5.390545 4.084240 4.387489 4.036268 24 H 6.622054 5.366769 4.224462 4.773033 4.039436 25 H 8.611046 7.453351 6.099117 6.336841 5.741972 26 H 9.063024 8.148214 6.680810 6.495831 6.550874 27 H 7.699148 7.071113 5.687887 5.150039 5.991474 28 H 5.383864 4.824164 3.607794 3.024390 4.391350 29 C 1.502669 2.524018 3.940930 4.143431 4.827063 30 H 2.162568 3.245484 4.584246 4.650751 5.670713 31 H 2.159864 3.248278 4.565768 4.683543 5.225264 32 H 2.160164 2.678195 4.183471 4.640222 4.949616 33 H 1.092218 2.094601 2.760504 2.408820 3.800304 34 H 2.087660 1.093780 2.214142 3.086594 2.879721 6 7 8 9 10 6 H 0.000000 7 H 1.775641 0.000000 8 H 1.766154 1.770139 0.000000 9 Si 3.871859 3.050370 3.149916 0.000000 10 C 4.634897 3.899096 3.242886 1.895581 0.000000 11 H 5.654393 4.730022 4.250744 2.507854 1.096404 12 H 4.877891 4.521386 3.536541 2.501396 1.096451 13 H 4.334656 3.542920 2.709075 2.527875 1.096219 14 C 5.288228 4.744622 4.852704 1.892997 3.093459 15 H 6.220895 5.486285 5.599999 2.506047 3.282594 16 H 5.435754 4.925381 5.331663 2.515869 4.057697 17 H 5.444450 5.228570 5.026392 2.500452 3.327921 18 C 4.475659 3.008271 3.908193 1.896392 3.100235 19 C 5.018792 3.642640 4.896254 2.881970 4.409167 20 C 5.952232 4.434586 5.877151 4.195714 5.532939 21 C 6.380473 4.681363 6.048494 4.727776 5.668715 22 C 5.971112 4.207619 5.289725 4.209204 4.733859 23 C 5.039572 3.362455 4.174496 2.900436 3.355922 24 H 5.085584 3.514428 3.884741 3.028569 2.835099 25 H 6.627515 4.860722 5.806104 5.055809 5.264284 26 H 7.274750 5.578857 7.002482 5.814840 6.711168 27 H 6.597567 5.208346 6.738693 5.036110 6.507079 28 H 5.050506 3.985887 5.181636 2.997608 4.765547 29 C 4.672290 5.837966 5.031091 5.144428 5.672658 30 H 5.593379 6.624783 5.934484 5.545918 6.151055 31 H 4.840643 6.240564 5.461255 6.000838 6.570991 32 H 4.895440 6.009071 4.912318 5.209833 5.358240 33 H 3.628464 4.575067 4.459792 4.191727 5.398666 34 H 3.236144 3.881087 2.708352 3.105809 3.161310 11 12 13 14 15 11 H 0.000000 12 H 1.767239 0.000000 13 H 1.769584 1.766868 0.000000 14 C 3.326883 3.273102 4.062676 0.000000 15 H 3.143168 3.530136 4.313034 1.096237 0.000000 16 H 4.323443 4.299703 4.941573 1.096543 1.768689 17 H 3.673706 3.134769 4.324713 1.095854 1.774945 18 C 3.293753 4.053029 3.364283 3.089799 3.328941 19 C 4.576237 5.276120 4.748139 3.487965 3.739238 20 C 5.575550 6.485843 5.738234 4.815390 4.918732 21 C 5.592513 6.719539 5.676616 5.641219 5.630773 22 C 4.610902 5.823763 4.591166 5.415443 5.376475 23 C 3.339257 4.439554 3.276517 4.274949 4.321268 24 H 2.769325 3.918839 2.524918 4.555854 4.570783 25 H 5.052300 6.357736 4.964957 6.339889 6.236704 26 H 6.585891 7.774230 6.671652 6.680673 6.623882 27 H 6.560989 7.413159 6.765900 5.408638 5.522499 28 H 5.023041 5.471622 5.250038 3.130178 3.531796 29 C 6.592522 5.053570 6.075444 5.077995 6.034572 30 H 6.966232 5.495589 6.705142 5.091572 5.982133 31 H 7.541067 5.990288 6.862296 6.057225 7.051684 32 H 6.263625 4.592657 5.705560 5.270314 6.135018 33 H 6.309138 5.189326 5.817811 4.190751 5.274957 34 H 4.190878 2.654542 3.381937 3.853624 4.707239 16 17 18 19 20 16 H 0.000000 17 H 1.766173 0.000000 18 C 3.289418 4.045312 0.000000 19 C 3.230301 4.517119 1.408439 0.000000 20 C 4.507943 5.871522 2.447700 1.395220 0.000000 21 C 5.551016 6.695461 2.831542 2.417363 1.396419 22 C 5.594972 6.401758 2.446948 2.782610 2.412683 23 C 4.622637 5.184363 1.406934 2.403076 2.783910 24 H 5.117180 5.325183 2.163819 3.396737 3.871270 25 H 6.605523 7.291901 3.426641 3.869920 3.400058 26 H 6.538037 7.746811 3.918620 3.403731 2.158315 27 H 4.904872 6.447855 3.427803 2.154927 1.087317 28 H 2.564134 4.092305 2.166746 1.088622 2.140702 29 C 5.264975 4.311231 6.830247 7.314251 8.652012 30 H 5.194444 4.213757 7.246926 7.629890 8.984458 31 H 6.157975 5.350986 7.586041 8.009735 9.298598 32 H 5.666441 4.445832 6.997477 7.668824 9.023570 33 H 4.004830 3.825956 5.489811 5.646989 6.898966 34 H 4.447807 3.420076 4.827089 5.714125 7.022521 21 22 23 24 25 21 C 0.000000 22 C 1.395235 0.000000 23 C 2.418277 1.396680 0.000000 24 H 3.394332 2.142484 1.087555 0.000000 25 H 2.156249 1.087330 2.155630 2.460118 0.000000 26 H 1.087079 2.157584 3.404870 4.290349 2.487235 27 H 2.157272 3.399837 3.871209 4.958584 4.301174 28 H 3.393958 3.871006 3.397913 4.310260 4.958331 29 C 9.482972 9.134953 7.875964 7.848922 9.964165 30 H 9.906154 9.634952 8.381872 8.413344 10.511438 31 H 10.136938 9.825544 8.612011 8.600876 10.645807 32 H 9.734743 9.236165 7.915377 7.739502 9.989037 33 H 7.871533 7.775257 6.684196 6.932602 8.705404 34 H 7.550079 6.920698 5.587479 5.349095 7.615194 26 27 28 29 30 26 H 0.000000 27 H 2.487845 0.000000 28 H 4.289369 2.458064 0.000000 29 C 10.526516 9.164027 6.805423 0.000000 30 H 10.950274 9.429045 7.014110 1.098939 0.000000 31 H 11.152778 9.766126 7.485677 1.098835 1.760704 32 H 10.798846 9.636875 7.281468 1.095628 1.774222 33 H 8.856967 7.270947 5.013340 2.211780 2.584973 34 H 8.614406 7.780030 5.584867 2.731110 3.509227 31 32 33 34 31 H 0.000000 32 H 1.774365 0.000000 33 H 2.578892 3.112254 0.000000 34 H 3.491615 2.424034 3.056452 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2057285 0.2945320 0.2914266 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.1365428762 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000302 0.003411 -0.000474 Rot= 1.000000 -0.000255 -0.000045 -0.000077 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943000658 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294479 0.002145531 -0.000344122 2 6 -0.000642021 -0.007105423 0.000402048 3 6 -0.000404441 0.008231949 0.000640352 4 1 0.000243420 -0.005276053 0.000118391 5 6 0.000995394 0.000181229 -0.001718375 6 1 -0.000021021 -0.000119603 0.000031740 7 1 0.000006360 0.000060363 -0.000057695 8 1 0.000005690 0.000313802 -0.000258556 9 14 -0.000689336 -0.000142529 0.001031034 10 6 0.000055404 0.000287138 0.000138223 11 1 -0.000093844 0.000007357 0.000055515 12 1 0.000001155 0.000010923 0.000006090 13 1 0.000022543 -0.000011893 -0.000002139 14 6 0.000031502 -0.000086378 -0.000094466 15 1 0.000020866 -0.000037266 0.000027288 16 1 0.000010267 0.000041530 -0.000034581 17 1 0.000016011 0.000012018 0.000000458 18 6 0.000022590 0.000076794 -0.000020205 19 6 0.000003219 -0.000018708 0.000043877 20 6 0.000015407 -0.000017330 -0.000003821 21 6 0.000006838 -0.000005072 -0.000001242 22 6 -0.000002307 -0.000014131 -0.000004945 23 6 0.000013698 -0.000015696 0.000008341 24 1 -0.000006135 0.000008582 -0.000003571 25 1 0.000001140 -0.000006500 0.000002489 26 1 0.000001813 -0.000006491 -0.000000101 27 1 0.000004890 -0.000007981 0.000002114 28 1 0.000019346 0.000011608 -0.000002099 29 6 0.000000449 0.000321669 -0.000042350 30 1 -0.000066531 -0.000026102 -0.000016975 31 1 0.000079892 0.000023621 0.000063510 32 1 0.000015644 0.000003252 -0.000005396 33 1 0.000011627 0.000186269 -0.000003433 34 1 0.000025993 0.000973520 0.000042601 ------------------------------------------------------------------- Cartesian Forces: Max 0.008231949 RMS 0.001248921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003179908 RMS 0.000457598 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00073 0.00104 0.00187 0.00242 0.00250 Eigenvalues --- 0.00510 0.01250 0.01502 0.01849 0.01989 Eigenvalues --- 0.02073 0.02093 0.02134 0.02141 0.02145 Eigenvalues --- 0.02147 0.02152 0.02865 0.03135 0.03651 Eigenvalues --- 0.04784 0.04977 0.05327 0.05435 0.05483 Eigenvalues --- 0.05612 0.05765 0.05769 0.05846 0.05869 Eigenvalues --- 0.07144 0.07185 0.12766 0.14136 0.14350 Eigenvalues --- 0.15620 0.15782 0.15953 0.15978 0.15985 Eigenvalues --- 0.15988 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16022 0.16110 0.16119 Eigenvalues --- 0.16285 0.16652 0.16904 0.17473 0.17905 Eigenvalues --- 0.18411 0.19044 0.19830 0.19974 0.20016 Eigenvalues --- 0.21879 0.21998 0.22011 0.23482 0.23979 Eigenvalues --- 0.28271 0.31712 0.33465 0.33836 0.33857 Eigenvalues --- 0.34004 0.34054 0.34072 0.34084 0.34091 Eigenvalues --- 0.34119 0.34127 0.34168 0.34240 0.34427 Eigenvalues --- 0.34498 0.34782 0.34949 0.35122 0.35124 Eigenvalues --- 0.35127 0.35152 0.35554 0.41349 0.41460 Eigenvalues --- 0.44766 0.45535 0.46266 0.46366 0.57949 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.96901748D-04 EMin= 7.33113218D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02306465 RMS(Int)= 0.00031063 Iteration 2 RMS(Cart)= 0.00038835 RMS(Int)= 0.00004758 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004758 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00009 0.00000 -0.00019 -0.00019 2.52864 R2 2.83963 -0.00003 0.00000 -0.00008 -0.00008 2.83955 R3 2.06399 -0.00001 0.00000 -0.00002 -0.00002 2.06397 R4 2.84599 0.00007 0.00000 0.00149 0.00149 2.84748 R5 2.06694 0.00005 0.00000 -0.00004 -0.00004 2.06690 R6 2.08109 0.00001 0.00000 -0.00021 -0.00021 2.08088 R7 2.91886 -0.00153 0.00000 0.00037 0.00037 2.91923 R8 3.63696 0.00068 0.00000 -0.00135 -0.00135 3.63561 R9 2.07283 0.00008 0.00000 -0.00013 -0.00013 2.07270 R10 2.07061 -0.00003 0.00000 0.00017 0.00017 2.07077 R11 2.07361 -0.00016 0.00000 -0.00034 -0.00034 2.07327 R12 3.58213 0.00016 0.00000 0.00056 0.00056 3.58269 R13 3.57725 0.00002 0.00000 0.00029 0.00029 3.57753 R14 3.58366 0.00007 0.00000 -0.00039 -0.00039 3.58328 R15 2.07190 0.00003 0.00000 0.00016 0.00016 2.07207 R16 2.07199 0.00000 0.00000 -0.00006 -0.00006 2.07193 R17 2.07155 0.00001 0.00000 -0.00005 -0.00005 2.07151 R18 2.07159 -0.00002 0.00000 0.00001 0.00001 2.07160 R19 2.07217 0.00002 0.00000 0.00001 0.00001 2.07218 R20 2.07086 -0.00001 0.00000 0.00011 0.00011 2.07098 R21 2.66156 0.00003 0.00000 -0.00007 -0.00007 2.66150 R22 2.65872 0.00001 0.00000 0.00005 0.00005 2.65877 R23 2.63658 0.00001 0.00000 -0.00002 -0.00002 2.63657 R24 2.05720 0.00001 0.00000 0.00008 0.00008 2.05727 R25 2.63885 -0.00001 0.00000 0.00000 0.00000 2.63885 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63661 0.00000 0.00000 0.00000 0.00000 2.63661 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63934 0.00001 0.00000 0.00002 0.00002 2.63936 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05518 0.00000 0.00000 -0.00008 -0.00008 2.05510 R32 2.07669 -0.00002 0.00000 -0.00013 -0.00013 2.07656 R33 2.07650 -0.00005 0.00000 -0.00013 -0.00013 2.07637 R34 2.07044 -0.00002 0.00000 -0.00002 -0.00002 2.07042 A1 2.18625 -0.00001 0.00000 0.00022 0.00022 2.18647 A2 2.07164 -0.00001 0.00000 -0.00032 -0.00032 2.07132 A3 2.02528 0.00002 0.00000 0.00008 0.00008 2.02536 A4 2.19901 0.00000 0.00000 -0.00156 -0.00164 2.19737 A5 2.05827 0.00018 0.00000 0.00138 0.00130 2.05957 A6 2.02245 -0.00007 0.00000 0.00200 0.00192 2.02438 A7 1.88713 0.00026 0.00000 0.00037 -0.00015 1.88697 A8 1.95390 -0.00071 0.00000 -0.00922 -0.00929 1.94462 A9 1.92332 0.00073 0.00000 0.01181 0.01176 1.93508 A10 1.92767 -0.00194 0.00000 -0.02644 -0.02649 1.90118 A11 1.79842 0.00174 0.00000 0.02723 0.02719 1.82560 A12 1.96588 0.00009 0.00000 -0.00124 -0.00113 1.96475 A13 1.93420 0.00025 0.00000 -0.00094 -0.00094 1.93326 A14 1.94664 -0.00004 0.00000 -0.00048 -0.00048 1.94616 A15 1.94254 -0.00056 0.00000 -0.00069 -0.00069 1.94185 A16 1.88772 -0.00002 0.00000 0.00114 0.00114 1.88887 A17 1.87108 0.00013 0.00000 0.00044 0.00044 1.87151 A18 1.87867 0.00026 0.00000 0.00065 0.00065 1.87932 A19 1.92650 0.00030 0.00000 0.00057 0.00057 1.92707 A20 1.90181 -0.00021 0.00000 -0.00069 -0.00069 1.90113 A21 1.90346 -0.00003 0.00000 0.00002 0.00002 1.90348 A22 1.91072 -0.00003 0.00000 -0.00027 -0.00027 1.91046 A23 1.91439 -0.00012 0.00000 -0.00101 -0.00101 1.91337 A24 1.90678 0.00008 0.00000 0.00140 0.00140 1.90817 A25 1.93845 0.00016 0.00000 -0.00092 -0.00092 1.93753 A26 1.93008 -0.00001 0.00000 0.00193 0.00193 1.93201 A27 1.96475 -0.00007 0.00000 -0.00039 -0.00039 1.96436 A28 1.87441 -0.00006 0.00000 -0.00061 -0.00061 1.87381 A29 1.87832 -0.00005 0.00000 -0.00019 -0.00019 1.87814 A30 1.87407 0.00002 0.00000 0.00014 0.00014 1.87422 A31 1.93931 -0.00008 0.00000 0.00133 0.00133 1.94065 A32 1.95180 0.00008 0.00000 -0.00031 -0.00031 1.95149 A33 1.93244 0.00002 0.00000 -0.00080 -0.00080 1.93164 A34 1.87674 -0.00001 0.00000 0.00015 0.00015 1.87689 A35 1.88730 0.00002 0.00000 -0.00021 -0.00021 1.88708 A36 1.87334 -0.00004 0.00000 -0.00018 -0.00019 1.87316 A37 2.10628 0.00005 0.00000 0.00056 0.00056 2.10684 A38 2.13129 -0.00002 0.00000 -0.00060 -0.00060 2.13069 A39 2.04554 -0.00003 0.00000 0.00004 0.00004 2.04558 A40 2.12278 0.00002 0.00000 0.00002 0.00002 2.12280 A41 2.09166 0.00001 0.00000 -0.00005 -0.00005 2.09161 A42 2.06873 -0.00003 0.00000 0.00003 0.00003 2.06877 A43 2.09401 0.00000 0.00000 -0.00003 -0.00003 2.09399 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.09562 0.00000 0.00000 0.00002 0.00002 2.09565 A46 2.08731 -0.00001 0.00000 0.00001 0.00001 2.08732 A47 2.09766 0.00000 0.00000 -0.00005 -0.00005 2.09762 A48 2.09821 0.00001 0.00000 0.00003 0.00003 2.09824 A49 2.09498 0.00001 0.00000 0.00002 0.00002 2.09500 A50 2.09568 -0.00001 0.00000 0.00001 0.00001 2.09568 A51 2.09253 0.00000 0.00000 -0.00003 -0.00003 2.09250 A52 2.12174 0.00001 0.00000 -0.00007 -0.00007 2.12168 A53 2.09053 -0.00001 0.00000 0.00009 0.00009 2.09062 A54 2.07090 0.00000 0.00000 -0.00002 -0.00002 2.07088 A55 1.94623 0.00014 0.00000 0.00024 0.00024 1.94647 A56 1.94254 -0.00016 0.00000 -0.00074 -0.00074 1.94180 A57 1.94640 0.00000 0.00000 0.00008 0.00008 1.94648 A58 1.85836 0.00001 0.00000 0.00021 0.00021 1.85857 A59 1.88306 -0.00004 0.00000 0.00016 0.00016 1.88322 A60 1.88342 0.00005 0.00000 0.00008 0.00008 1.88349 D1 3.10047 0.00087 0.00000 0.01115 0.01114 3.11161 D2 0.05206 -0.00066 0.00000 -0.01351 -0.01350 0.03856 D3 -0.04587 0.00071 0.00000 0.00641 0.00641 -0.03946 D4 -3.09428 -0.00082 0.00000 -0.01824 -0.01824 -3.11252 D5 2.09649 -0.00006 0.00000 -0.00304 -0.00304 2.09345 D6 -2.11426 -0.00007 0.00000 -0.00311 -0.00311 -2.11737 D7 -0.00993 -0.00012 0.00000 -0.00346 -0.00346 -0.01339 D8 -1.04047 0.00009 0.00000 0.00158 0.00158 -1.03888 D9 1.03197 0.00009 0.00000 0.00151 0.00151 1.03349 D10 3.13630 0.00004 0.00000 0.00116 0.00116 3.13746 D11 0.17453 -0.00318 0.00000 0.00000 0.00000 0.17453 D12 -1.95279 -0.00047 0.00000 0.03872 0.03871 -1.91407 D13 2.12802 -0.00063 0.00000 0.03818 0.03820 2.16621 D14 -3.05856 -0.00166 0.00000 0.02418 0.02418 -3.03438 D15 1.09731 0.00104 0.00000 0.06290 0.06289 1.16020 D16 -1.10507 0.00089 0.00000 0.06236 0.06238 -1.04270 D17 1.05199 -0.00071 0.00000 -0.00965 -0.00957 1.04242 D18 -3.12695 -0.00059 0.00000 -0.00916 -0.00908 -3.13603 D19 -1.02851 -0.00067 0.00000 -0.00913 -0.00905 -1.03756 D20 -1.05191 0.00077 0.00000 0.01426 0.01417 -1.03774 D21 1.05233 0.00089 0.00000 0.01474 0.01465 1.06699 D22 -3.13241 0.00080 0.00000 0.01477 0.01468 -3.11773 D23 -3.05220 -0.00022 0.00000 -0.00210 -0.00209 -3.05429 D24 -0.94796 -0.00010 0.00000 -0.00161 -0.00160 -0.94956 D25 1.15049 -0.00018 0.00000 -0.00158 -0.00157 1.14892 D26 1.07723 -0.00060 0.00000 0.00444 0.00436 1.08159 D27 -1.02152 -0.00063 0.00000 0.00485 0.00477 -1.01675 D28 -3.10164 -0.00058 0.00000 0.00355 0.00347 -3.09816 D29 3.08750 0.00091 0.00000 0.02396 0.02405 3.11154 D30 0.98874 0.00089 0.00000 0.02438 0.02446 1.01320 D31 -1.09137 0.00093 0.00000 0.02308 0.02316 -1.06821 D32 -1.11839 -0.00031 0.00000 0.00833 0.00832 -1.11007 D33 3.06604 -0.00033 0.00000 0.00874 0.00873 3.07477 D34 0.98592 -0.00028 0.00000 0.00744 0.00743 0.99336 D35 3.10162 0.00005 0.00000 -0.00341 -0.00341 3.09821 D36 -1.10224 0.00007 0.00000 -0.00351 -0.00351 -1.10574 D37 0.99402 0.00004 0.00000 -0.00224 -0.00224 0.99178 D38 -1.08817 -0.00003 0.00000 -0.00407 -0.00407 -1.09224 D39 0.99116 -0.00001 0.00000 -0.00417 -0.00417 0.98699 D40 3.08741 -0.00004 0.00000 -0.00290 -0.00290 3.08451 D41 1.00385 -0.00003 0.00000 -0.00314 -0.00314 1.00071 D42 3.08319 -0.00001 0.00000 -0.00325 -0.00325 3.07994 D43 -1.10375 -0.00004 0.00000 -0.00198 -0.00198 -1.10573 D44 3.10351 0.00012 0.00000 -0.00048 -0.00048 3.10303 D45 -1.08239 0.00011 0.00000 0.00042 0.00042 -1.08197 D46 1.00589 0.00013 0.00000 -0.00056 -0.00056 1.00533 D47 0.99505 -0.00011 0.00000 -0.00059 -0.00059 0.99447 D48 3.09234 -0.00012 0.00000 0.00031 0.00031 3.09265 D49 -1.10257 -0.00010 0.00000 -0.00067 -0.00067 -1.10323 D50 -1.10163 0.00000 0.00000 -0.00004 -0.00004 -1.10166 D51 0.99566 -0.00001 0.00000 0.00086 0.00086 0.99652 D52 3.08394 0.00001 0.00000 -0.00012 -0.00012 3.08382 D53 1.26775 -0.00017 0.00000 -0.00734 -0.00734 1.26041 D54 -1.86097 -0.00016 0.00000 -0.00742 -0.00742 -1.86839 D55 -2.90371 0.00011 0.00000 -0.00725 -0.00725 -2.91096 D56 0.25076 0.00012 0.00000 -0.00734 -0.00734 0.24342 D57 -0.80928 0.00005 0.00000 -0.00734 -0.00734 -0.81662 D58 2.34519 0.00006 0.00000 -0.00743 -0.00743 2.33777 D59 -3.12874 0.00001 0.00000 -0.00003 -0.00003 -3.12876 D60 0.01723 0.00002 0.00000 0.00005 0.00005 0.01728 D61 0.00059 0.00000 0.00000 0.00005 0.00005 0.00064 D62 -3.13662 0.00000 0.00000 0.00012 0.00012 -3.13650 D63 3.12943 -0.00001 0.00000 -0.00006 -0.00006 3.12937 D64 -0.01544 -0.00001 0.00000 -0.00001 -0.00001 -0.01545 D65 0.00029 0.00000 0.00000 -0.00015 -0.00015 0.00014 D66 3.13861 0.00000 0.00000 -0.00010 -0.00010 3.13850 D67 -0.00108 0.00000 0.00000 0.00009 0.00009 -0.00099 D68 -3.13963 0.00000 0.00000 0.00012 0.00012 -3.13951 D69 3.13619 0.00000 0.00000 0.00002 0.00002 3.13621 D70 -0.00236 0.00000 0.00000 0.00005 0.00005 -0.00231 D71 0.00067 0.00000 0.00000 -0.00014 -0.00014 0.00053 D72 -3.13932 0.00000 0.00000 -0.00010 -0.00010 -3.13942 D73 3.13922 0.00000 0.00000 -0.00017 -0.00017 3.13905 D74 -0.00077 0.00000 0.00000 -0.00013 -0.00013 -0.00090 D75 0.00019 0.00000 0.00000 0.00004 0.00004 0.00024 D76 -3.13943 0.00000 0.00000 0.00001 0.00001 -3.13942 D77 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D78 0.00056 0.00000 0.00000 -0.00003 -0.00003 0.00053 D79 -0.00068 0.00000 0.00000 0.00010 0.00010 -0.00058 D80 -3.13904 0.00000 0.00000 0.00006 0.00006 -3.13898 D81 3.13895 0.00000 0.00000 0.00014 0.00014 3.13908 D82 0.00059 0.00000 0.00000 0.00009 0.00009 0.00068 Item Value Threshold Converged? Maximum Force 0.001535 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.121915 0.001800 NO RMS Displacement 0.023065 0.001200 NO Predicted change in Energy=-1.509513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036099 -0.102233 0.004925 2 6 0 -0.034483 0.071192 1.329861 3 6 0 1.128598 0.045552 2.287515 4 1 0 2.058136 0.041108 1.697195 5 6 0 1.096187 -1.214386 3.180755 6 1 0 1.138898 -2.124859 2.570645 7 1 0 1.938353 -1.231711 3.881646 8 1 0 0.171656 -1.260870 3.769629 9 14 0 1.210984 1.673430 3.309550 10 6 0 -0.354665 1.874927 4.359550 11 1 0 -0.298820 2.777617 4.979487 12 1 0 -1.240196 1.971338 3.720275 13 1 0 -0.524730 1.023266 5.028425 14 6 0 1.365541 3.138109 2.120078 15 1 0 1.376274 4.090268 2.663239 16 1 0 2.286224 3.085757 1.526761 17 1 0 0.524924 3.156100 1.417181 18 6 0 2.732925 1.619003 4.439267 19 6 0 4.029657 1.752628 3.906134 20 6 0 5.163355 1.700322 4.717680 21 6 0 5.027592 1.512639 6.094752 22 6 0 3.754548 1.377842 6.649608 23 6 0 2.625297 1.430565 5.829390 24 1 0 1.643853 1.325391 6.285888 25 1 0 3.639705 1.233415 7.721167 26 1 0 5.908513 1.473384 6.730496 27 1 0 6.151617 1.808639 4.277382 28 1 0 4.162503 1.904936 2.836396 29 6 0 -1.137850 -0.110120 -0.932980 30 1 0 -1.055723 0.683688 -1.688383 31 1 0 -1.201658 -1.058964 -1.483353 32 1 0 -2.082252 0.032289 -0.396136 33 1 0 1.017304 -0.242875 -0.453737 34 1 0 -1.024489 0.183245 1.781125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338100 0.000000 3 C 2.534879 1.506823 0.000000 4 H 2.640635 2.124828 1.101154 0.000000 5 C 3.527968 2.521296 1.544788 2.168539 0.000000 6 H 3.448202 2.781908 2.188825 2.509847 1.096823 7 H 4.463547 3.478685 2.197353 2.531056 1.095807 8 H 3.941295 2.787355 2.195254 3.090136 1.097129 9 Si 3.931142 2.835053 1.923883 2.445778 2.892964 10 C 4.798397 3.540479 3.136878 4.033935 3.610870 11 H 5.757775 4.551305 4.092482 4.880283 4.595385 12 H 4.442122 3.283044 3.372334 4.324076 3.987305 13 H 5.178497 3.850476 3.346939 4.328155 3.323905 14 C 4.091589 3.462728 3.106136 3.201551 4.487961 15 H 5.141962 4.463307 4.069673 4.218278 5.337193 16 H 4.188356 3.809469 3.340911 3.057933 4.758478 17 H 3.584710 3.136434 3.285941 3.483148 4.747386 18 C 5.467990 4.441022 3.111214 3.234819 3.505832 19 C 5.882893 5.097219 3.734993 3.419883 4.234925 20 C 7.193609 6.414741 4.992317 4.638826 5.234455 21 C 8.037960 7.099758 5.643541 5.506503 5.602142 22 C 7.756887 6.660616 5.262933 5.402876 5.081286 23 C 6.555745 5.400748 4.086960 4.396282 4.043416 24 H 6.638786 5.380709 4.229712 4.783003 4.048735 25 H 8.620343 7.463191 6.102561 6.341230 5.751222 26 H 9.066483 8.151822 6.680297 6.496994 6.556161 27 H 7.700966 7.069260 5.683200 5.151516 5.991547 28 H 5.391953 4.821510 3.600439 3.033149 4.387601 29 C 1.502626 2.524033 3.941143 4.141861 4.809692 30 H 2.162647 3.244669 4.581074 4.644476 5.651716 31 H 2.159248 3.248650 4.568315 4.685329 5.201745 32 H 2.160176 2.678421 4.184701 4.639496 4.944777 33 H 1.092206 2.094306 2.758631 2.406343 3.762923 34 H 2.088356 1.093758 2.216117 3.087041 2.899931 6 7 8 9 10 6 H 0.000000 7 H 1.776391 0.000000 8 H 1.766238 1.770485 0.000000 9 Si 3.870165 3.048968 3.146743 0.000000 10 C 4.629168 3.890697 3.233921 1.895879 0.000000 11 H 5.648347 4.720690 4.241990 2.507474 1.096490 12 H 4.874481 4.515389 3.527454 2.503143 1.096418 13 H 4.326550 3.530836 2.699407 2.527835 1.096195 14 C 5.287080 4.746216 4.847411 1.893150 3.093537 15 H 6.220348 5.488526 5.595524 2.507219 3.283498 16 H 5.436596 4.930216 5.328698 2.515779 4.057721 17 H 5.440218 5.227261 5.016815 2.500010 3.327554 18 C 4.477631 3.011455 3.911801 1.896188 3.099204 19 C 5.017462 3.644233 4.897344 2.882204 4.409401 20 C 5.952985 4.438064 5.880861 4.195806 5.532385 21 C 6.385348 4.687504 6.056292 4.727547 5.666645 22 C 5.979004 4.215441 5.300396 4.208691 4.730443 23 C 5.046766 3.369468 4.184112 2.899802 3.352321 24 H 5.095316 3.522199 3.897137 3.027721 2.829636 25 H 6.637765 4.869638 5.819234 5.055162 5.259942 26 H 7.280175 5.585307 7.011021 5.814608 6.708951 27 H 6.596417 5.210751 6.740893 5.036351 6.507138 28 H 5.045004 3.984714 5.178814 2.998155 4.767149 29 C 4.638765 5.822509 5.015332 5.166927 5.706546 30 H 5.553703 6.607455 5.922639 5.576458 6.203872 31 H 4.800962 6.218740 5.433284 6.021523 6.592771 32 H 4.881689 6.005197 4.909782 5.222151 5.384833 33 H 3.564203 4.541110 4.425862 4.227537 5.434622 34 H 3.260511 3.897785 2.733199 3.090966 3.155745 11 12 13 14 15 11 H 0.000000 12 H 1.766887 0.000000 13 H 1.769514 1.766915 0.000000 14 C 3.328103 3.272896 4.062532 0.000000 15 H 3.145472 3.528896 4.314444 1.096242 0.000000 16 H 4.324201 4.299892 4.941354 1.096551 1.768794 17 H 3.675844 3.134254 4.323406 1.095913 1.774860 18 C 3.290243 4.052997 3.363678 3.091287 3.331956 19 C 4.575849 5.277663 4.746993 3.493861 3.748305 20 C 5.573550 6.486427 5.736661 4.820597 4.926922 21 C 5.587007 6.718163 5.674929 5.643651 5.634854 22 C 4.602007 5.820713 4.589790 5.415029 5.376299 23 C 3.329766 4.436534 3.275684 4.273369 4.319559 24 H 2.754926 3.913739 2.524924 4.551634 4.565055 25 H 5.041165 6.353353 4.963621 6.338129 6.234370 26 H 6.580125 7.772608 6.669802 6.683252 6.628111 27 H 6.560488 7.414562 6.764206 5.415531 5.533100 28 H 5.025716 5.474926 5.249046 3.139558 3.545241 29 C 6.633269 5.098600 6.099085 5.112643 6.074280 30 H 7.029789 5.562882 6.746316 5.137225 6.037881 31 H 7.569860 6.021791 6.870020 6.098414 7.096095 32 H 6.294028 4.627506 5.730077 5.278705 6.147225 33 H 6.354170 5.236547 5.833960 4.263431 5.349816 34 H 4.181732 2.646528 3.391217 3.815540 4.669756 16 17 18 19 20 16 H 0.000000 17 H 1.766107 0.000000 18 C 3.291443 4.046102 0.000000 19 C 3.237006 4.521921 1.408403 0.000000 20 C 4.514341 5.876021 2.447675 1.395212 0.000000 21 C 5.554848 6.697362 2.831508 2.417337 1.396418 22 C 5.596116 6.400857 2.446933 2.782589 2.412692 23 C 4.622471 5.182337 1.406959 2.403095 2.783955 24 H 5.114764 5.320508 2.163861 3.396737 3.871272 25 H 6.605585 7.289638 3.426631 3.869900 3.400066 26 H 6.542139 7.748928 3.918583 3.403689 2.158284 27 H 4.913066 6.454152 3.427772 2.154919 1.087316 28 H 2.574860 4.100191 2.166713 1.088662 2.140748 29 C 5.290391 4.353880 6.843523 7.320517 8.655220 30 H 5.222614 4.272680 7.264762 7.635596 8.985995 31 H 6.197163 5.400088 7.598019 8.019867 9.304830 32 H 5.666108 4.454625 7.006049 7.669715 9.023983 33 H 4.075822 3.910985 5.509214 5.662577 6.907193 34 H 4.410226 3.372091 4.821336 5.702895 7.015290 21 22 23 24 25 21 C 0.000000 22 C 1.395234 0.000000 23 C 2.418300 1.396691 0.000000 24 H 3.394302 2.142446 1.087513 0.000000 25 H 2.156253 1.087330 2.155624 2.460063 0.000000 26 H 1.087076 2.157600 3.404899 4.290327 2.487269 27 H 2.157285 3.399850 3.871253 4.958584 4.301190 28 H 3.393989 3.871027 3.397947 4.310275 4.958352 29 C 9.488679 9.145777 7.890794 7.868330 9.976191 30 H 9.913176 9.651044 8.403846 8.443251 10.530379 31 H 10.141222 9.830924 8.620879 8.610644 10.649742 32 H 9.740275 9.247771 7.929273 7.759215 10.003705 33 H 7.876989 7.783107 6.698039 6.947991 8.711228 34 H 7.549990 6.925921 5.591528 5.358865 7.625068 26 27 28 29 30 26 H 0.000000 27 H 2.487822 0.000000 28 H 4.289383 2.458107 0.000000 29 C 10.530317 9.163288 6.808993 0.000000 30 H 10.954530 9.423461 7.013911 1.098868 0.000000 31 H 11.155027 9.771380 7.497944 1.098766 1.760730 32 H 10.803609 9.632954 7.276884 1.095617 1.774256 33 H 8.859045 7.276907 5.032926 2.211783 2.584629 34 H 8.615524 7.769794 5.566211 2.732266 3.505553 31 32 33 34 31 H 0.000000 32 H 1.774351 0.000000 33 H 2.578740 3.112279 0.000000 34 H 3.497327 2.425308 3.056977 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2011353 0.2942615 0.2905927 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.6541171591 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000039 0.002827 0.000544 Rot= 1.000000 -0.000232 -0.000119 -0.000327 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943153092 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275633 0.002312655 -0.000235455 2 6 -0.000454821 -0.004048019 0.000328713 3 6 0.000072874 0.004042892 -0.000093705 4 1 0.000065154 -0.002401639 -0.000018018 5 6 0.000111052 0.000194367 -0.000165957 6 1 0.000005795 -0.000022777 0.000039956 7 1 -0.000004078 -0.000064564 0.000017021 8 1 -0.000048602 -0.000037891 0.000030131 9 14 -0.000104944 -0.000006577 0.000073993 10 6 0.000076404 0.000102094 0.000073712 11 1 -0.000025361 -0.000020003 -0.000016542 12 1 -0.000003043 -0.000024386 -0.000047979 13 1 -0.000004255 -0.000007790 0.000001023 14 6 0.000034131 -0.000010712 0.000003833 15 1 0.000003111 -0.000026441 0.000022253 16 1 -0.000008288 0.000000050 -0.000006572 17 1 0.000005513 0.000029021 -0.000033447 18 6 -0.000019182 -0.000020580 0.000062252 19 6 -0.000001614 0.000013160 -0.000047809 20 6 -0.000004395 -0.000001801 -0.000008069 21 6 -0.000006326 -0.000005204 0.000009362 22 6 0.000005862 -0.000004149 0.000003852 23 6 0.000068216 0.000002115 -0.000014924 24 1 -0.000017692 -0.000007860 -0.000006609 25 1 0.000003357 -0.000006645 0.000000569 26 1 0.000000086 -0.000009506 0.000004853 27 1 0.000001203 -0.000013052 0.000001064 28 1 0.000006233 -0.000013397 0.000013036 29 6 -0.000003988 -0.000052429 0.000020332 30 1 0.000010272 0.000010114 -0.000002529 31 1 -0.000030102 0.000015166 -0.000022594 32 1 0.000006197 0.000000856 0.000005873 33 1 0.000010383 0.000009377 0.000011128 34 1 -0.000024784 0.000073552 -0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048019 RMS 0.000660316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848256 RMS 0.000223667 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-04 DEPred=-1.51D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.7253D-01 3.9218D-01 Trust test= 1.01D+00 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00104 0.00187 0.00242 0.00250 Eigenvalues --- 0.00512 0.01236 0.01502 0.01850 0.01992 Eigenvalues --- 0.02073 0.02093 0.02134 0.02141 0.02145 Eigenvalues --- 0.02147 0.02153 0.02876 0.03183 0.03650 Eigenvalues --- 0.04760 0.04975 0.05263 0.05443 0.05489 Eigenvalues --- 0.05610 0.05755 0.05763 0.05844 0.05861 Eigenvalues --- 0.07143 0.07189 0.12768 0.14135 0.14354 Eigenvalues --- 0.15567 0.15772 0.15953 0.15984 0.15987 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16022 0.16110 0.16120 Eigenvalues --- 0.16275 0.16657 0.16892 0.17479 0.18012 Eigenvalues --- 0.18412 0.19045 0.19827 0.19974 0.20022 Eigenvalues --- 0.21877 0.21998 0.22011 0.23482 0.23971 Eigenvalues --- 0.28190 0.31709 0.33465 0.33837 0.33856 Eigenvalues --- 0.34004 0.34054 0.34072 0.34084 0.34091 Eigenvalues --- 0.34120 0.34127 0.34168 0.34240 0.34427 Eigenvalues --- 0.34507 0.34794 0.34952 0.35122 0.35124 Eigenvalues --- 0.35127 0.35152 0.35558 0.41348 0.41460 Eigenvalues --- 0.44766 0.45535 0.46266 0.46366 0.57957 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.18592202D-06 EMin= 7.32989007D-04 Quartic linear search produced a step of 0.02623. Iteration 1 RMS(Cart)= 0.00384448 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52864 -0.00006 0.00000 -0.00008 -0.00008 2.52856 R2 2.83955 0.00001 0.00000 0.00002 0.00002 2.83957 R3 2.06397 0.00001 0.00000 -0.00001 -0.00001 2.06396 R4 2.84748 0.00006 0.00004 0.00017 0.00021 2.84769 R5 2.06690 0.00003 0.00000 0.00004 0.00004 2.06694 R6 2.08088 0.00008 -0.00001 0.00020 0.00019 2.08107 R7 2.91923 -0.00010 0.00001 -0.00037 -0.00036 2.91887 R8 3.63561 0.00005 -0.00004 0.00018 0.00014 3.63576 R9 2.07270 0.00000 0.00000 0.00000 -0.00001 2.07269 R10 2.07077 0.00001 0.00000 0.00004 0.00004 2.07082 R11 2.07327 0.00006 -0.00001 0.00014 0.00013 2.07340 R12 3.58269 -0.00002 0.00001 -0.00012 -0.00011 3.58258 R13 3.57753 0.00001 0.00001 0.00004 0.00004 3.57758 R14 3.58328 0.00003 -0.00001 0.00014 0.00013 3.58340 R15 2.07207 -0.00003 0.00000 -0.00007 -0.00007 2.07200 R16 2.07193 0.00003 0.00000 0.00009 0.00009 2.07202 R17 2.07151 0.00001 0.00000 0.00001 0.00001 2.07152 R18 2.07160 -0.00001 0.00000 -0.00005 -0.00005 2.07155 R19 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R20 2.07098 0.00002 0.00000 0.00005 0.00005 2.07103 R21 2.66150 0.00001 0.00000 0.00006 0.00006 2.66155 R22 2.65877 -0.00002 0.00000 -0.00009 -0.00009 2.65868 R23 2.63657 0.00000 0.00000 -0.00001 -0.00001 2.63656 R24 2.05727 -0.00001 0.00000 -0.00002 -0.00002 2.05726 R25 2.63885 0.00001 0.00000 0.00004 0.00004 2.63888 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63661 -0.00001 0.00000 -0.00004 -0.00004 2.63658 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R29 2.63936 0.00000 0.00000 0.00002 0.00002 2.63938 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05510 0.00001 0.00000 0.00003 0.00003 2.05513 R32 2.07656 0.00000 0.00000 0.00002 0.00002 2.07658 R33 2.07637 0.00001 0.00000 0.00001 0.00001 2.07638 R34 2.07042 0.00000 0.00000 -0.00002 -0.00002 2.07040 A1 2.18647 -0.00002 0.00001 -0.00015 -0.00015 2.18632 A2 2.07132 -0.00001 -0.00001 -0.00007 -0.00008 2.07124 A3 2.02536 0.00003 0.00000 0.00023 0.00023 2.02559 A4 2.19737 0.00002 -0.00004 -0.00007 -0.00011 2.19726 A5 2.05957 0.00004 0.00003 -0.00003 0.00000 2.05958 A6 2.02438 -0.00001 0.00005 0.00014 0.00019 2.02457 A7 1.88697 0.00003 0.00000 0.00026 0.00025 1.88722 A8 1.94462 -0.00020 -0.00024 0.00028 0.00003 1.94465 A9 1.93508 0.00024 0.00031 0.00044 0.00075 1.93583 A10 1.90118 -0.00067 -0.00069 -0.00017 -0.00086 1.90032 A11 1.82560 0.00065 0.00071 -0.00070 0.00001 1.82561 A12 1.96475 -0.00002 -0.00003 -0.00018 -0.00020 1.96454 A13 1.93326 0.00004 -0.00002 0.00026 0.00024 1.93350 A14 1.94616 0.00007 -0.00001 0.00046 0.00044 1.94661 A15 1.94185 0.00002 -0.00002 0.00007 0.00005 1.94190 A16 1.88887 -0.00007 0.00003 -0.00047 -0.00044 1.88843 A17 1.87151 -0.00004 0.00001 -0.00026 -0.00025 1.87126 A18 1.87932 -0.00004 0.00002 -0.00011 -0.00009 1.87923 A19 1.92707 0.00003 0.00001 0.00050 0.00051 1.92758 A20 1.90113 -0.00001 -0.00002 0.00001 -0.00001 1.90112 A21 1.90348 -0.00002 0.00000 -0.00043 -0.00043 1.90306 A22 1.91046 -0.00001 -0.00001 0.00007 0.00007 1.91052 A23 1.91337 0.00002 -0.00003 0.00045 0.00042 1.91379 A24 1.90817 -0.00002 0.00004 -0.00062 -0.00058 1.90759 A25 1.93753 0.00005 -0.00002 0.00047 0.00045 1.93797 A26 1.93201 -0.00007 0.00005 -0.00053 -0.00048 1.93153 A27 1.96436 0.00000 -0.00001 -0.00003 -0.00004 1.96432 A28 1.87381 0.00001 -0.00002 0.00004 0.00002 1.87383 A29 1.87814 -0.00001 0.00000 0.00013 0.00012 1.87826 A30 1.87422 0.00001 0.00000 -0.00007 -0.00007 1.87415 A31 1.94065 -0.00005 0.00003 -0.00040 -0.00037 1.94028 A32 1.95149 0.00001 -0.00001 -0.00014 -0.00015 1.95135 A33 1.93164 0.00006 -0.00002 0.00058 0.00056 1.93219 A34 1.87689 0.00002 0.00000 0.00002 0.00002 1.87691 A35 1.88708 0.00000 -0.00001 0.00006 0.00006 1.88714 A36 1.87316 -0.00003 0.00000 -0.00012 -0.00012 1.87303 A37 2.10684 -0.00007 0.00001 -0.00051 -0.00049 2.10635 A38 2.13069 0.00008 -0.00002 0.00052 0.00050 2.13119 A39 2.04558 -0.00001 0.00000 0.00000 0.00000 2.04558 A40 2.12280 -0.00001 0.00000 -0.00003 -0.00003 2.12277 A41 2.09161 0.00001 0.00000 0.00006 0.00006 2.09167 A42 2.06877 0.00000 0.00000 -0.00003 -0.00003 2.06874 A43 2.09399 0.00000 0.00000 0.00001 0.00001 2.09400 A44 2.09355 0.00000 0.00000 0.00001 0.00001 2.09356 A45 2.09565 0.00000 0.00000 -0.00002 -0.00002 2.09563 A46 2.08732 0.00000 0.00000 0.00000 0.00000 2.08733 A47 2.09762 0.00001 0.00000 0.00002 0.00002 2.09764 A48 2.09824 0.00000 0.00000 -0.00003 -0.00003 2.09822 A49 2.09500 -0.00001 0.00000 -0.00003 -0.00003 2.09497 A50 2.09568 0.00000 0.00000 -0.00001 -0.00001 2.09568 A51 2.09250 0.00001 0.00000 0.00003 0.00003 2.09254 A52 2.12168 0.00001 0.00000 0.00005 0.00005 2.12172 A53 2.09062 -0.00002 0.00000 -0.00015 -0.00015 2.09048 A54 2.07088 0.00001 0.00000 0.00010 0.00010 2.07098 A55 1.94647 -0.00002 0.00001 -0.00009 -0.00009 1.94638 A56 1.94180 0.00006 -0.00002 0.00036 0.00034 1.94214 A57 1.94648 -0.00002 0.00000 -0.00017 -0.00017 1.94631 A58 1.85857 -0.00002 0.00001 -0.00008 -0.00007 1.85850 A59 1.88322 0.00001 0.00000 0.00003 0.00003 1.88325 A60 1.88349 -0.00001 0.00000 -0.00004 -0.00004 1.88345 D1 3.11161 0.00045 0.00029 -0.00034 -0.00005 3.11157 D2 0.03856 -0.00050 -0.00035 -0.00126 -0.00162 0.03694 D3 -0.03946 0.00046 0.00017 0.00020 0.00036 -0.03910 D4 -3.11252 -0.00049 -0.00048 -0.00072 -0.00120 -3.11372 D5 2.09345 0.00000 -0.00008 -0.00026 -0.00034 2.09311 D6 -2.11737 0.00000 -0.00008 -0.00018 -0.00027 -2.11763 D7 -0.01339 0.00001 -0.00009 -0.00011 -0.00020 -0.01360 D8 -1.03888 -0.00001 0.00004 -0.00078 -0.00074 -1.03963 D9 1.03349 -0.00001 0.00004 -0.00071 -0.00067 1.03282 D10 3.13746 0.00000 0.00003 -0.00063 -0.00060 3.13685 D11 0.17453 -0.00185 0.00000 0.00000 0.00000 0.17453 D12 -1.91407 -0.00092 0.00102 -0.00013 0.00088 -1.91319 D13 2.16621 -0.00092 0.00100 -0.00045 0.00055 2.16677 D14 -3.03438 -0.00091 0.00063 0.00090 0.00153 -3.03285 D15 1.16020 0.00002 0.00165 0.00077 0.00242 1.16262 D16 -1.04270 0.00001 0.00164 0.00045 0.00209 -1.04061 D17 1.04242 -0.00022 -0.00025 0.00102 0.00077 1.04319 D18 -3.13603 -0.00023 -0.00024 0.00092 0.00068 -3.13535 D19 -1.03756 -0.00021 -0.00024 0.00114 0.00090 -1.03666 D20 -1.03774 0.00029 0.00037 0.00063 0.00100 -1.03674 D21 1.06699 0.00029 0.00038 0.00052 0.00091 1.06789 D22 -3.11773 0.00030 0.00039 0.00075 0.00113 -3.11660 D23 -3.05429 -0.00007 -0.00005 0.00170 0.00164 -3.05265 D24 -0.94956 -0.00008 -0.00004 0.00159 0.00155 -0.94801 D25 1.14892 -0.00006 -0.00004 0.00181 0.00177 1.15069 D26 1.08159 -0.00021 0.00011 0.00145 0.00157 1.08316 D27 -1.01675 -0.00022 0.00013 0.00105 0.00117 -1.01558 D28 -3.09816 -0.00018 0.00009 0.00205 0.00214 -3.09603 D29 3.11154 0.00030 0.00063 0.00159 0.00222 3.11377 D30 1.01320 0.00030 0.00064 0.00119 0.00183 1.01503 D31 -1.06821 0.00034 0.00061 0.00218 0.00279 -1.06542 D32 -1.11007 -0.00012 0.00022 0.00087 0.00109 -1.10898 D33 3.07477 -0.00013 0.00023 0.00047 0.00070 3.07547 D34 0.99336 -0.00009 0.00020 0.00147 0.00166 0.99502 D35 3.09821 0.00002 -0.00009 0.00372 0.00363 3.10184 D36 -1.10574 0.00002 -0.00009 0.00373 0.00364 -1.10211 D37 0.99178 -0.00001 -0.00006 0.00324 0.00319 0.99496 D38 -1.09224 0.00002 -0.00011 0.00409 0.00398 -1.08826 D39 0.98699 0.00002 -0.00011 0.00410 0.00399 0.99098 D40 3.08451 0.00000 -0.00008 0.00361 0.00354 3.08805 D41 1.00071 0.00001 -0.00008 0.00365 0.00356 1.00427 D42 3.07994 0.00001 -0.00009 0.00366 0.00357 3.08351 D43 -1.10573 -0.00002 -0.00005 0.00317 0.00312 -1.10260 D44 3.10303 0.00003 -0.00001 0.00243 0.00242 3.10545 D45 -1.08197 0.00002 0.00001 0.00208 0.00209 -1.07988 D46 1.00533 0.00003 -0.00001 0.00223 0.00221 1.00755 D47 0.99447 0.00000 -0.00002 0.00177 0.00175 0.99622 D48 3.09265 -0.00001 0.00001 0.00142 0.00143 3.09408 D49 -1.10323 0.00000 -0.00002 0.00157 0.00155 -1.10168 D50 -1.10166 -0.00001 0.00000 0.00155 0.00155 -1.10011 D51 0.99652 -0.00002 0.00002 0.00120 0.00123 0.99775 D52 3.08382 -0.00001 0.00000 0.00135 0.00135 3.08517 D53 1.26041 -0.00003 -0.00019 -0.00437 -0.00457 1.25585 D54 -1.86839 -0.00003 -0.00019 -0.00474 -0.00493 -1.87333 D55 -2.91096 0.00002 -0.00019 -0.00375 -0.00394 -2.91490 D56 0.24342 0.00002 -0.00019 -0.00411 -0.00431 0.23912 D57 -0.81662 0.00001 -0.00019 -0.00377 -0.00396 -0.82057 D58 2.33777 0.00001 -0.00019 -0.00413 -0.00433 2.33344 D59 -3.12876 0.00000 0.00000 -0.00047 -0.00047 -3.12924 D60 0.01728 -0.00001 0.00000 -0.00066 -0.00066 0.01662 D61 0.00064 0.00000 0.00000 -0.00012 -0.00012 0.00052 D62 -3.13650 -0.00001 0.00000 -0.00031 -0.00030 -3.13681 D63 3.12937 0.00000 0.00000 0.00053 0.00053 3.12990 D64 -0.01545 0.00000 0.00000 0.00062 0.00062 -0.01483 D65 0.00014 0.00000 0.00000 0.00018 0.00017 0.00031 D66 3.13850 0.00000 0.00000 0.00027 0.00027 3.13877 D67 -0.00099 0.00000 0.00000 -0.00002 -0.00002 -0.00101 D68 -3.13951 0.00000 0.00000 -0.00016 -0.00016 -3.13967 D69 3.13621 0.00000 0.00000 0.00016 0.00016 3.13637 D70 -0.00231 0.00000 0.00000 0.00002 0.00003 -0.00228 D71 0.00053 0.00000 0.00000 0.00011 0.00011 0.00064 D72 -3.13942 0.00000 0.00000 -0.00004 -0.00004 -3.13946 D73 3.13905 0.00000 0.00000 0.00025 0.00025 3.13930 D74 -0.00090 0.00000 0.00000 0.00010 0.00010 -0.00080 D75 0.00024 0.00000 0.00000 -0.00006 -0.00006 0.00018 D76 -3.13942 0.00000 0.00000 -0.00014 -0.00014 -3.13956 D77 3.14018 0.00000 0.00000 0.00009 0.00009 3.14028 D78 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D79 -0.00058 0.00000 0.00000 -0.00009 -0.00009 -0.00067 D80 -3.13898 0.00000 0.00000 -0.00018 -0.00018 -3.13916 D81 3.13908 0.00000 0.00000 -0.00001 0.00000 3.13908 D82 0.00068 0.00000 0.00000 -0.00010 -0.00010 0.00058 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.015322 0.001800 NO RMS Displacement 0.003845 0.001200 NO Predicted change in Energy=-6.827755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038350 -0.101972 0.003985 2 6 0 -0.034253 0.071597 1.328749 3 6 0 1.127558 0.046054 2.288122 4 1 0 2.058163 0.041550 1.699292 5 6 0 1.094628 -1.214254 3.180495 6 1 0 1.139519 -2.124490 2.570194 7 1 0 1.935289 -1.231566 3.883227 8 1 0 0.168844 -1.262136 3.767413 9 14 0 1.209081 1.673197 3.311537 10 6 0 -0.356090 1.873617 4.362351 11 1 0 -0.302230 2.777782 4.980247 12 1 0 -1.242116 1.966431 3.723148 13 1 0 -0.523841 1.022941 5.033070 14 6 0 1.363121 3.138924 2.123254 15 1 0 1.375783 4.090306 2.667686 16 1 0 2.282911 3.086224 1.528583 17 1 0 0.521614 3.158898 1.421432 18 6 0 2.732096 1.618536 4.439909 19 6 0 4.028322 1.748179 3.904489 20 6 0 5.163069 1.696261 4.714582 21 6 0 5.028932 1.513024 6.092432 22 6 0 3.756462 1.382128 6.649491 23 6 0 2.626154 1.434370 5.830685 24 1 0 1.645115 1.332129 6.288750 25 1 0 3.642904 1.241047 7.721633 26 1 0 5.910679 1.474045 6.727053 27 1 0 6.150912 1.801287 4.272553 28 1 0 4.159970 1.896828 2.834096 29 6 0 -1.134318 -0.110011 -0.935540 30 1 0 -1.051275 0.683978 -1.690667 31 1 0 -1.197474 -1.058690 -1.486280 32 1 0 -2.079380 0.032215 -0.399829 33 1 0 1.020257 -0.242987 -0.453040 34 1 0 -1.024880 0.185186 1.778311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338058 0.000000 3 C 2.534870 1.506935 0.000000 4 H 2.640892 2.125184 1.101256 0.000000 5 C 3.527479 2.521259 1.544600 2.167811 0.000000 6 H 3.447982 2.782395 2.188828 2.508806 1.096819 7 H 4.463506 3.478891 2.197522 2.530908 1.095830 8 H 3.940356 2.786965 2.195175 3.089700 1.097197 9 Si 3.932142 2.835921 1.923960 2.445924 2.892688 10 C 4.801447 3.543105 3.137455 4.034472 3.610583 11 H 5.759529 4.552877 4.093186 4.880889 4.596376 12 H 4.444104 3.283668 3.370831 4.323540 3.983918 13 H 5.183936 3.855742 3.349055 4.329428 3.325134 14 C 4.092643 3.463002 3.106207 3.202585 4.487762 15 H 5.143854 4.464412 4.069602 4.218513 5.336701 16 H 4.186531 3.807512 3.339816 3.057726 4.757619 17 H 3.588311 3.138313 3.287571 3.486553 4.748380 18 C 5.467526 4.441285 3.110857 3.232963 3.506012 19 C 5.878509 5.094102 3.731529 3.414235 4.231636 20 C 7.189306 6.412141 4.989614 4.633626 5.232278 21 C 8.036374 7.099734 5.643181 5.503670 5.603229 22 C 7.758201 6.663131 5.264768 5.402392 5.085322 23 C 6.558012 5.403919 4.089373 4.396700 4.047751 24 H 6.643540 5.386170 4.234015 4.785324 4.055657 25 H 8.623143 7.467132 6.105573 6.341828 5.757096 26 H 9.064641 8.151733 6.679934 6.494020 6.557391 27 H 7.694575 7.064989 5.679163 5.144797 5.987661 28 H 5.384467 4.815500 3.594297 3.024471 4.381226 29 C 1.502638 2.523911 3.941121 4.142130 4.809292 30 H 2.162602 3.244414 4.580941 4.644690 5.651230 31 H 2.159505 3.248850 4.568626 4.685891 5.201607 32 H 2.160058 2.678073 4.184461 4.639574 4.944363 33 H 1.092199 2.094212 2.758446 2.406396 3.761843 34 H 2.088338 1.093779 2.216360 3.087398 2.901183 6 7 8 9 10 6 H 0.000000 7 H 1.776125 0.000000 8 H 1.766125 1.770501 0.000000 9 Si 3.869994 3.048254 3.147395 0.000000 10 C 4.629636 3.888719 3.234572 1.895821 0.000000 11 H 5.649714 4.720679 4.244269 2.507740 1.096454 12 H 4.872076 4.510954 3.523693 2.502754 1.096466 13 H 4.328839 3.528776 2.702458 2.527752 1.096200 14 C 5.287087 4.746163 4.847565 1.893173 3.093581 15 H 6.220049 5.487523 5.595957 2.506940 3.284049 16 H 5.435424 4.930364 5.328214 2.515686 4.057706 17 H 5.442027 5.228297 5.017332 2.500484 3.327359 18 C 4.476871 3.011291 3.914177 1.896255 3.099673 19 C 5.012294 3.641445 4.896566 2.881898 4.410039 20 C 5.948571 4.436427 5.881456 4.195604 5.533231 21 C 6.384763 4.688708 6.060336 4.727609 5.667598 22 C 5.982093 4.219039 5.307496 4.209015 4.731349 23 C 5.050383 3.372996 4.191254 2.900214 3.353017 24 H 5.102108 3.527502 3.907266 3.028242 2.830026 25 H 6.643124 4.874743 5.828453 5.055610 5.260881 26 H 7.279622 5.586716 7.015327 5.814673 6.709982 27 H 6.589675 5.207806 6.739797 5.036035 6.508023 28 H 5.036245 3.979538 5.174864 2.997616 4.767693 29 C 4.638818 5.822447 5.014319 5.168076 5.710347 30 H 5.553558 6.607357 5.921714 5.577618 6.207862 31 H 4.801297 6.218979 5.432266 6.022771 6.596426 32 H 4.881979 6.004937 4.908743 5.223125 5.388770 33 H 3.562894 4.540681 4.424454 4.228411 5.437125 34 H 3.262868 3.898776 2.734273 3.091204 3.158376 11 12 13 14 15 11 H 0.000000 12 H 1.766911 0.000000 13 H 1.769567 1.766915 0.000000 14 C 3.326594 3.274395 4.062639 0.000000 15 H 3.144262 3.532455 4.314202 1.096218 0.000000 16 H 4.323433 4.300682 4.941297 1.096551 1.768790 17 H 3.672756 3.135382 4.324259 1.095941 1.774902 18 C 3.292863 4.053287 3.362692 3.090722 3.330166 19 C 4.579413 5.278072 4.745720 3.494320 3.748494 20 C 5.577612 6.487090 5.735481 4.820360 4.925929 21 C 5.590872 6.719012 5.674127 5.642349 5.631764 22 C 4.605128 5.821570 4.589426 5.413062 5.371837 23 C 3.332181 4.437152 3.275352 4.271511 4.315320 24 H 2.755766 3.914174 2.525213 4.549219 4.559845 25 H 5.043890 6.354328 4.963638 6.335708 6.229004 26 H 6.584170 7.773568 6.669042 6.681847 6.624844 27 H 6.564862 7.415253 6.762879 5.415875 5.533269 28 H 5.029241 5.475198 5.247595 3.141730 3.548343 29 C 6.635379 5.101627 6.105781 5.113609 6.076718 30 H 7.031798 5.566911 6.752905 5.138294 6.040607 31 H 7.572051 6.024242 6.876692 6.099619 7.098539 32 H 6.296159 4.630457 5.737388 5.279052 6.149463 33 H 6.355676 5.238359 5.838168 4.265228 5.351893 34 H 4.182842 2.646207 3.397988 3.813935 4.669489 16 17 18 19 20 16 H 0.000000 17 H 1.766049 0.000000 18 C 3.291153 4.046004 0.000000 19 C 3.237553 4.522467 1.408434 0.000000 20 C 4.514189 5.875990 2.447677 1.395205 0.000000 21 C 5.553765 6.696496 2.831505 2.417357 1.396438 22 C 5.594551 6.399513 2.446931 2.782614 2.412695 23 C 4.621095 5.181178 1.406912 2.403078 2.783920 24 H 5.113005 5.318847 2.163740 3.396686 3.871253 25 H 6.603644 7.287876 3.426629 3.869925 3.400070 26 H 6.540941 7.747926 3.918584 3.403716 2.158318 27 H 4.913437 6.454533 3.427785 2.154919 1.087315 28 H 2.577281 4.101960 2.166773 1.088654 2.140716 29 C 5.288220 4.356970 6.843426 7.316529 8.651219 30 H 5.220264 4.276023 7.264383 7.631553 8.981649 31 H 6.195385 5.403527 7.597945 8.015476 9.300375 32 H 5.663507 4.456265 7.006409 7.666531 9.021048 33 H 4.074895 3.916007 5.507867 5.656965 6.901296 34 H 4.406797 3.370752 4.822184 5.700740 7.013968 21 22 23 24 25 21 C 0.000000 22 C 1.395216 0.000000 23 C 2.418272 1.396700 0.000000 24 H 3.394330 2.142527 1.087527 0.000000 25 H 2.156233 1.087330 2.155652 2.460205 0.000000 26 H 1.087079 2.157571 3.404872 4.290371 2.487224 27 H 2.157289 3.399841 3.871217 4.958565 4.301177 28 H 3.393988 3.871043 3.397941 4.310222 4.958369 29 C 9.487480 9.147618 7.893545 7.873714 9.979671 30 H 9.911250 9.651943 8.405791 8.447587 10.532665 31 H 10.139957 9.833100 8.624005 8.616695 10.653812 32 H 9.740140 9.250526 7.932678 7.765225 10.008193 33 H 7.873769 7.782915 6.699077 6.951487 8.712399 34 H 7.551386 6.929813 5.595734 5.365483 7.630604 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289387 2.458076 0.000000 29 C 10.528843 9.157066 6.801988 0.000000 30 H 10.952216 9.416999 7.007251 1.098878 0.000000 31 H 11.153449 9.764344 7.490190 1.098771 1.760693 32 H 10.803349 9.628004 7.270800 1.095607 1.774277 33 H 8.855402 7.268693 5.024128 2.211941 2.585002 34 H 8.617028 7.766918 5.561211 2.732051 3.504754 31 32 33 34 31 H 0.000000 32 H 1.774319 0.000000 33 H 2.579010 3.112285 0.000000 34 H 3.497796 2.424802 3.056934 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2002811 0.2943747 0.2905270 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.6303050219 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000577 0.000149 0.000223 Rot= 1.000000 -0.000027 -0.000030 -0.000027 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943153921 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260775 0.002240395 -0.000254569 2 6 -0.000393000 -0.003903203 0.000387832 3 6 0.000140086 0.004029240 -0.000125831 4 1 -0.000011182 -0.002329053 -0.000030437 5 6 0.000015282 0.000058223 -0.000039465 6 1 -0.000005890 -0.000015576 0.000005467 7 1 -0.000003403 -0.000019372 0.000006731 8 1 -0.000016245 -0.000028862 0.000021389 9 14 -0.000038107 -0.000005727 0.000030028 10 6 0.000036589 0.000040352 0.000025966 11 1 -0.000006986 -0.000006992 -0.000010805 12 1 0.000002220 -0.000013524 -0.000018803 13 1 -0.000003126 -0.000002216 0.000000589 14 6 0.000010646 -0.000016445 -0.000017065 15 1 -0.000000149 -0.000000958 0.000014832 16 1 -0.000001462 -0.000000132 0.000004722 17 1 0.000008037 0.000019713 -0.000009218 18 6 -0.000009784 -0.000020536 0.000022948 19 6 0.000002653 0.000006640 -0.000018434 20 6 -0.000003451 -0.000005581 -0.000003628 21 6 0.000000101 -0.000009485 0.000002516 22 6 0.000000660 -0.000006999 0.000002109 23 6 0.000024609 -0.000001879 -0.000007859 24 1 -0.000006506 -0.000003782 0.000000579 25 1 0.000000159 -0.000006007 -0.000000335 26 1 0.000000499 -0.000006737 0.000000588 27 1 0.000001829 -0.000007956 0.000000776 28 1 0.000004146 -0.000004496 0.000004748 29 6 0.000006069 -0.000007912 0.000004658 30 1 0.000001129 0.000008696 -0.000003825 31 1 -0.000006946 0.000010544 -0.000001314 32 1 -0.000004117 0.000006409 -0.000000154 33 1 0.000003587 -0.000003878 -0.000004857 34 1 -0.000008722 0.000007095 0.000010124 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029240 RMS 0.000644789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807329 RMS 0.000217544 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.29D-07 DEPred=-6.83D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.81D-02 DXMaxT set to 3.92D-01 ITU= 0 1 0 Eigenvalues --- 0.00072 0.00104 0.00186 0.00242 0.00250 Eigenvalues --- 0.00498 0.01243 0.01497 0.01875 0.01984 Eigenvalues --- 0.02073 0.02092 0.02134 0.02141 0.02144 Eigenvalues --- 0.02147 0.02153 0.02879 0.03185 0.03573 Eigenvalues --- 0.04663 0.04807 0.05026 0.05428 0.05485 Eigenvalues --- 0.05619 0.05701 0.05767 0.05826 0.05859 Eigenvalues --- 0.07148 0.07188 0.12603 0.14143 0.14358 Eigenvalues --- 0.14986 0.15775 0.15954 0.15986 0.15990 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16015 0.16025 0.16110 0.16115 Eigenvalues --- 0.16217 0.16663 0.16884 0.17152 0.18023 Eigenvalues --- 0.18505 0.19119 0.19817 0.19976 0.19989 Eigenvalues --- 0.21876 0.21989 0.22004 0.23481 0.23722 Eigenvalues --- 0.28553 0.31909 0.33539 0.33839 0.33850 Eigenvalues --- 0.33994 0.34050 0.34073 0.34089 0.34091 Eigenvalues --- 0.34122 0.34136 0.34207 0.34266 0.34380 Eigenvalues --- 0.34472 0.34689 0.34936 0.35111 0.35124 Eigenvalues --- 0.35126 0.35153 0.35477 0.41347 0.41451 Eigenvalues --- 0.44761 0.45535 0.46268 0.46363 0.57823 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.02965210D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27191 -0.27191 Iteration 1 RMS(Cart)= 0.00066843 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52856 -0.00002 -0.00002 -0.00002 -0.00004 2.52853 R2 2.83957 0.00000 0.00001 -0.00001 -0.00001 2.83957 R3 2.06396 0.00001 0.00000 0.00002 0.00002 2.06397 R4 2.84769 -0.00002 0.00006 -0.00013 -0.00008 2.84762 R5 2.06694 0.00001 0.00001 0.00002 0.00003 2.06697 R6 2.08107 0.00002 0.00005 0.00001 0.00007 2.08114 R7 2.91887 0.00001 -0.00010 0.00003 -0.00007 2.91880 R8 3.63576 0.00000 0.00004 0.00002 0.00006 3.63581 R9 2.07269 0.00001 0.00000 0.00004 0.00004 2.07273 R10 2.07082 0.00001 0.00001 0.00001 0.00002 2.07084 R11 2.07340 0.00002 0.00003 0.00005 0.00008 2.07349 R12 3.58258 -0.00002 -0.00003 -0.00010 -0.00013 3.58245 R13 3.57758 0.00001 0.00001 0.00004 0.00005 3.57763 R14 3.58340 0.00000 0.00003 0.00001 0.00004 3.58344 R15 2.07200 -0.00001 -0.00002 -0.00003 -0.00005 2.07195 R16 2.07202 0.00001 0.00002 0.00001 0.00004 2.07206 R17 2.07152 0.00000 0.00000 0.00001 0.00001 2.07153 R18 2.07155 0.00000 -0.00001 0.00002 0.00001 2.07156 R19 2.07218 -0.00001 0.00000 -0.00001 -0.00001 2.07217 R20 2.07103 0.00000 0.00001 0.00000 0.00001 2.07104 R21 2.66155 0.00001 0.00002 0.00002 0.00003 2.66159 R22 2.65868 -0.00001 -0.00002 -0.00001 -0.00003 2.65865 R23 2.63656 0.00000 0.00000 0.00000 -0.00001 2.63655 R24 2.05726 0.00000 0.00000 -0.00001 -0.00001 2.05725 R25 2.63888 0.00000 0.00001 0.00000 0.00001 2.63890 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63658 0.00000 -0.00001 0.00000 -0.00001 2.63657 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63938 0.00000 0.00000 -0.00001 0.00000 2.63938 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00001 0.00001 0.00002 0.00002 2.05515 R32 2.07658 0.00000 0.00000 0.00001 0.00002 2.07659 R33 2.07638 0.00000 0.00000 -0.00001 -0.00001 2.07636 R34 2.07040 0.00000 0.00000 0.00001 0.00001 2.07040 A1 2.18632 0.00000 -0.00004 0.00002 -0.00002 2.18630 A2 2.07124 0.00000 -0.00002 0.00003 0.00001 2.07125 A3 2.02559 0.00000 0.00006 -0.00005 0.00001 2.02560 A4 2.19726 0.00003 -0.00003 0.00009 0.00006 2.19732 A5 2.05958 0.00005 0.00000 0.00002 0.00002 2.05959 A6 2.02457 -0.00003 0.00005 -0.00012 -0.00007 2.02450 A7 1.88722 0.00002 0.00007 0.00000 0.00007 1.88729 A8 1.94465 -0.00020 0.00001 0.00000 0.00001 1.94466 A9 1.93583 0.00022 0.00020 -0.00001 0.00020 1.93603 A10 1.90032 -0.00063 -0.00023 0.00002 -0.00021 1.90010 A11 1.82561 0.00063 0.00000 -0.00011 -0.00011 1.82551 A12 1.96454 -0.00001 -0.00006 0.00008 0.00003 1.96457 A13 1.93350 0.00001 0.00006 0.00004 0.00011 1.93360 A14 1.94661 0.00002 0.00012 0.00004 0.00016 1.94676 A15 1.94190 0.00004 0.00001 0.00022 0.00023 1.94213 A16 1.88843 -0.00002 -0.00012 -0.00008 -0.00020 1.88822 A17 1.87126 -0.00003 -0.00007 -0.00013 -0.00020 1.87106 A18 1.87923 -0.00002 -0.00002 -0.00009 -0.00012 1.87912 A19 1.92758 0.00001 0.00014 0.00009 0.00023 1.92781 A20 1.90112 0.00000 0.00000 -0.00007 -0.00007 1.90105 A21 1.90306 -0.00001 -0.00012 -0.00007 -0.00018 1.90287 A22 1.91052 0.00000 0.00002 0.00000 0.00001 1.91054 A23 1.91379 0.00001 0.00011 0.00011 0.00023 1.91402 A24 1.90759 -0.00001 -0.00016 -0.00006 -0.00022 1.90737 A25 1.93797 0.00001 0.00012 0.00009 0.00021 1.93819 A26 1.93153 -0.00003 -0.00013 -0.00018 -0.00031 1.93122 A27 1.96432 0.00000 -0.00001 0.00003 0.00002 1.96433 A28 1.87383 0.00001 0.00001 0.00006 0.00006 1.87389 A29 1.87826 0.00000 0.00003 0.00006 0.00009 1.87835 A30 1.87415 0.00000 -0.00002 -0.00005 -0.00007 1.87408 A31 1.94028 -0.00002 -0.00010 -0.00014 -0.00024 1.94005 A32 1.95135 0.00000 -0.00004 0.00001 -0.00003 1.95131 A33 1.93219 0.00003 0.00015 0.00018 0.00033 1.93252 A34 1.87691 0.00001 0.00001 0.00001 0.00001 1.87693 A35 1.88714 -0.00001 0.00002 -0.00005 -0.00003 1.88711 A36 1.87303 -0.00001 -0.00003 -0.00001 -0.00004 1.87299 A37 2.10635 -0.00003 -0.00013 -0.00005 -0.00019 2.10616 A38 2.13119 0.00003 0.00014 0.00005 0.00019 2.13138 A39 2.04558 0.00000 0.00000 0.00000 0.00000 2.04558 A40 2.12277 0.00000 -0.00001 -0.00001 -0.00002 2.12275 A41 2.09167 0.00001 0.00002 0.00003 0.00004 2.09171 A42 2.06874 0.00000 -0.00001 -0.00001 -0.00002 2.06871 A43 2.09400 0.00000 0.00000 0.00001 0.00001 2.09401 A44 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A45 2.09563 0.00000 -0.00001 -0.00001 -0.00001 2.09561 A46 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A47 2.09764 0.00000 0.00001 0.00000 0.00000 2.09764 A48 2.09822 0.00000 -0.00001 0.00000 0.00000 2.09821 A49 2.09497 0.00000 -0.00001 -0.00001 -0.00001 2.09496 A50 2.09568 0.00000 0.00000 0.00001 0.00001 2.09569 A51 2.09254 0.00000 0.00001 0.00000 0.00000 2.09254 A52 2.12172 0.00000 0.00001 0.00001 0.00002 2.12174 A53 2.09048 0.00000 -0.00004 0.00000 -0.00004 2.09044 A54 2.07098 0.00000 0.00003 -0.00001 0.00002 2.07100 A55 1.94638 0.00000 -0.00002 0.00003 0.00000 1.94639 A56 1.94214 0.00001 0.00009 -0.00004 0.00005 1.94220 A57 1.94631 0.00000 -0.00005 0.00003 -0.00001 1.94630 A58 1.85850 0.00000 -0.00002 0.00000 -0.00002 1.85848 A59 1.88325 0.00000 0.00001 0.00000 0.00001 1.88326 A60 1.88345 0.00000 -0.00001 -0.00002 -0.00003 1.88342 D1 3.11157 0.00045 -0.00001 -0.00014 -0.00015 3.11142 D2 0.03694 -0.00046 -0.00044 0.00013 -0.00031 0.03663 D3 -0.03910 0.00046 0.00010 0.00016 0.00026 -0.03884 D4 -3.11372 -0.00046 -0.00033 0.00042 0.00009 -3.11363 D5 2.09311 0.00000 -0.00009 0.00027 0.00018 2.09328 D6 -2.11763 0.00000 -0.00007 0.00025 0.00018 -2.11745 D7 -0.01360 0.00000 -0.00005 0.00023 0.00017 -0.01342 D8 -1.03963 0.00000 -0.00020 -0.00002 -0.00022 -1.03985 D9 1.03282 0.00000 -0.00018 -0.00004 -0.00022 1.03260 D10 3.13685 0.00000 -0.00016 -0.00006 -0.00023 3.13663 D11 0.17453 -0.00181 0.00000 0.00000 0.00000 0.17453 D12 -1.91319 -0.00092 0.00024 -0.00003 0.00021 -1.91298 D13 2.16677 -0.00092 0.00015 -0.00013 0.00002 2.16679 D14 -3.03285 -0.00090 0.00042 -0.00025 0.00017 -3.03268 D15 1.16262 -0.00002 0.00066 -0.00028 0.00038 1.16300 D16 -1.04061 -0.00002 0.00057 -0.00038 0.00018 -1.04043 D17 1.04319 -0.00021 0.00021 -0.00029 -0.00008 1.04311 D18 -3.13535 -0.00021 0.00018 -0.00035 -0.00016 -3.13552 D19 -1.03666 -0.00021 0.00025 -0.00029 -0.00005 -1.03671 D20 -1.03674 0.00030 0.00027 -0.00031 -0.00004 -1.03678 D21 1.06789 0.00029 0.00025 -0.00037 -0.00012 1.06777 D22 -3.11660 0.00030 0.00031 -0.00031 -0.00001 -3.11660 D23 -3.05265 -0.00008 0.00045 -0.00024 0.00021 -3.05244 D24 -0.94801 -0.00009 0.00042 -0.00029 0.00013 -0.94788 D25 1.15069 -0.00008 0.00048 -0.00024 0.00024 1.15093 D26 1.08316 -0.00020 0.00043 -0.00061 -0.00018 1.08297 D27 -1.01558 -0.00020 0.00032 -0.00062 -0.00030 -1.01588 D28 -3.09603 -0.00019 0.00058 -0.00046 0.00012 -3.09591 D29 3.11377 0.00028 0.00060 -0.00067 -0.00007 3.11370 D30 1.01503 0.00028 0.00050 -0.00068 -0.00018 1.01485 D31 -1.06542 0.00029 0.00076 -0.00052 0.00024 -1.06518 D32 -1.10898 -0.00010 0.00030 -0.00067 -0.00037 -1.10935 D33 3.07547 -0.00010 0.00019 -0.00067 -0.00048 3.07498 D34 0.99502 -0.00008 0.00045 -0.00052 -0.00007 0.99495 D35 3.10184 0.00001 0.00099 0.00071 0.00170 3.10353 D36 -1.10211 0.00001 0.00099 0.00072 0.00171 -1.10040 D37 0.99496 0.00000 0.00087 0.00055 0.00141 0.99637 D38 -1.08826 0.00001 0.00108 0.00068 0.00176 -1.08650 D39 0.99098 0.00001 0.00108 0.00069 0.00178 0.99275 D40 3.08805 0.00000 0.00096 0.00051 0.00148 3.08952 D41 1.00427 0.00001 0.00097 0.00067 0.00164 1.00591 D42 3.08351 0.00001 0.00097 0.00068 0.00165 3.08517 D43 -1.10260 0.00000 0.00085 0.00051 0.00136 -1.10125 D44 3.10545 0.00001 0.00066 0.00013 0.00078 3.10624 D45 -1.07988 0.00000 0.00057 0.00005 0.00062 -1.07926 D46 1.00755 0.00001 0.00060 0.00016 0.00076 1.00831 D47 0.99622 0.00000 0.00048 0.00006 0.00054 0.99676 D48 3.09408 0.00000 0.00039 -0.00002 0.00037 3.09445 D49 -1.10168 0.00000 0.00042 0.00010 0.00052 -1.10117 D50 -1.10011 -0.00001 0.00042 -0.00003 0.00039 -1.09972 D51 0.99775 -0.00001 0.00033 -0.00011 0.00022 0.99797 D52 3.08517 -0.00001 0.00037 0.00000 0.00037 3.08553 D53 1.25585 0.00000 -0.00124 0.00068 -0.00056 1.25528 D54 -1.87333 -0.00001 -0.00134 0.00057 -0.00077 -1.87410 D55 -2.91490 0.00001 -0.00107 0.00081 -0.00026 -2.91516 D56 0.23912 0.00001 -0.00117 0.00070 -0.00047 0.23865 D57 -0.82057 0.00001 -0.00108 0.00084 -0.00024 -0.82081 D58 2.33344 0.00000 -0.00118 0.00073 -0.00045 2.33299 D59 -3.12924 0.00000 -0.00013 0.00001 -0.00012 -3.12936 D60 0.01662 0.00000 -0.00018 0.00000 -0.00018 0.01644 D61 0.00052 0.00000 -0.00003 0.00011 0.00008 0.00060 D62 -3.13681 0.00000 -0.00008 0.00010 0.00002 -3.13679 D63 3.12990 0.00000 0.00014 0.00001 0.00015 3.13005 D64 -0.01483 0.00000 0.00017 -0.00003 0.00014 -0.01469 D65 0.00031 0.00000 0.00005 -0.00009 -0.00005 0.00027 D66 3.13877 0.00000 0.00007 -0.00013 -0.00006 3.13871 D67 -0.00101 0.00000 -0.00001 -0.00006 -0.00006 -0.00107 D68 -3.13967 0.00000 -0.00004 -0.00002 -0.00006 -3.13973 D69 3.13637 0.00000 0.00004 -0.00005 0.00000 3.13637 D70 -0.00228 0.00000 0.00001 -0.00001 0.00000 -0.00228 D71 0.00064 0.00000 0.00003 -0.00002 0.00002 0.00066 D72 -3.13946 0.00000 -0.00001 0.00008 0.00007 -3.13938 D73 3.13930 0.00000 0.00007 -0.00006 0.00001 3.13931 D74 -0.00080 0.00000 0.00003 0.00004 0.00007 -0.00074 D75 0.00018 0.00000 -0.00002 0.00003 0.00002 0.00019 D76 -3.13956 0.00000 -0.00004 0.00008 0.00004 -3.13952 D77 3.14028 0.00000 0.00003 -0.00007 -0.00004 3.14024 D78 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D79 -0.00067 0.00000 -0.00002 0.00003 0.00000 -0.00067 D80 -3.13916 0.00000 -0.00005 0.00006 0.00001 -3.13915 D81 3.13908 0.00000 0.00000 -0.00002 -0.00003 3.13905 D82 0.00058 0.00000 -0.00003 0.00001 -0.00001 0.00057 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002580 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-9.553830D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038560 -0.101817 0.003881 2 6 0 -0.034220 0.071637 1.328631 3 6 0 1.127407 0.046313 2.288169 4 1 0 2.058181 0.042073 1.699541 5 6 0 1.094812 -1.214176 3.180234 6 1 0 1.140064 -2.124342 2.569819 7 1 0 1.935408 -1.231554 3.883058 8 1 0 0.169013 -1.262738 3.767154 9 14 0 1.208657 1.673291 3.311925 10 6 0 -0.356560 1.873852 4.362515 11 1 0 -0.303595 2.778799 4.979297 12 1 0 -1.242513 1.965086 3.722947 13 1 0 -0.523777 1.023798 5.034165 14 6 0 1.363159 3.139164 2.123842 15 1 0 1.376462 4.090320 2.668665 16 1 0 2.282842 3.086131 1.529050 17 1 0 0.521612 3.159995 1.422081 18 6 0 2.731796 1.618357 4.440152 19 6 0 4.027914 1.747567 3.904321 20 6 0 5.162860 1.695613 4.714127 21 6 0 5.029055 1.512856 6.092079 22 6 0 3.756711 1.382454 6.649532 23 6 0 2.626202 1.434691 5.831004 24 1 0 1.645237 1.332856 6.289348 25 1 0 3.643403 1.241788 7.721753 26 1 0 5.910963 1.473921 6.726479 27 1 0 6.150614 1.800243 4.271803 28 1 0 4.159338 1.895840 2.833854 29 6 0 -1.134043 -0.110238 -0.935713 30 1 0 -1.051169 0.683724 -1.690899 31 1 0 -1.196958 -1.058952 -1.486411 32 1 0 -2.079172 0.031768 -0.400057 33 1 0 1.020529 -0.242815 -0.453036 34 1 0 -1.024919 0.185121 1.778103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338038 0.000000 3 C 2.534857 1.506894 0.000000 4 H 2.640992 2.125227 1.101291 0.000000 5 C 3.527355 2.521203 1.544564 2.167647 0.000000 6 H 3.447891 2.782411 2.188888 2.508720 1.096839 7 H 4.463446 3.478913 2.197608 2.530800 1.095840 8 H 3.940429 2.787159 2.195343 3.089744 1.097242 9 Si 3.932339 2.836105 1.923989 2.445883 2.892710 10 C 4.801779 3.543492 3.137669 4.034578 3.611120 11 H 5.759321 4.552872 4.093460 4.881030 4.597393 12 H 4.443499 3.282967 3.369984 4.322815 3.983132 13 H 5.185266 3.857105 3.349982 4.330128 3.326473 14 C 4.093012 3.463344 3.106173 3.202352 4.487711 15 H 5.144421 4.464922 4.069496 4.218086 5.336545 16 H 4.186401 3.807376 3.339428 3.057094 4.757149 17 H 3.589436 3.139369 3.288178 3.487043 4.749004 18 C 5.467450 4.441255 3.110693 3.232549 3.505759 19 C 5.877805 5.093511 3.730838 3.413153 4.230758 20 C 7.188576 6.411593 4.989023 4.632597 5.231512 21 C 8.036066 7.099599 5.642990 5.503061 5.603018 22 C 7.758375 6.663436 5.264979 5.402225 5.085688 23 C 6.558362 5.404362 4.089702 4.396706 4.048239 24 H 6.644305 5.387017 4.234710 4.785705 4.056714 25 H 8.623556 7.467675 6.106000 6.341868 5.757818 26 H 9.064292 8.151586 6.679751 6.493398 6.557212 27 H 7.693516 7.064171 5.678352 5.143510 5.986600 28 H 5.383325 4.814493 3.593206 3.022908 4.379897 29 C 1.502634 2.523875 3.941076 4.142229 4.809106 30 H 2.162606 3.244441 4.580990 4.644875 5.651124 31 H 2.159533 3.248792 4.568559 4.685987 5.201334 32 H 2.160047 2.678019 4.184367 4.639625 4.944193 33 H 1.092207 2.094209 2.758482 2.406548 3.761611 34 H 2.088345 1.093796 2.216290 3.087417 2.901253 6 7 8 9 10 6 H 0.000000 7 H 1.776018 0.000000 8 H 1.766045 1.770468 0.000000 9 Si 3.870070 3.048358 3.147755 0.000000 10 C 4.630248 3.889286 3.235564 1.895751 0.000000 11 H 5.650710 4.722055 4.245783 2.507824 1.096428 12 H 4.871324 4.510357 3.523238 2.502462 1.096487 13 H 4.330376 3.529766 2.704352 2.527702 1.096205 14 C 5.287075 4.746103 4.848010 1.893198 3.093559 15 H 6.219942 5.487214 5.596414 2.506785 3.284087 16 H 5.434903 4.929956 5.328231 2.515677 4.057658 17 H 5.442794 5.228856 5.018393 2.500766 3.327388 18 C 4.476555 3.011076 3.914267 1.896276 3.099879 19 C 5.011213 3.640632 4.896108 2.881781 4.410160 20 C 5.947521 4.435700 5.881081 4.195520 5.533480 21 C 6.384339 4.688520 6.060463 4.727625 5.668030 22 C 5.982351 4.219427 5.308175 4.209131 4.731905 23 C 5.050807 3.373508 4.192062 2.900366 3.353535 24 H 5.103167 3.528544 3.908684 3.028455 2.830645 25 H 6.643791 4.875474 5.829485 5.055766 5.261530 26 H 7.279203 5.586562 7.015476 5.814689 6.710449 27 H 6.588227 5.206811 6.739145 5.035913 6.508223 28 H 5.034639 3.978352 5.174008 2.997432 4.767665 29 C 4.638635 5.822323 5.014297 5.168332 5.710719 30 H 5.553418 6.607339 5.921816 5.578020 6.208278 31 H 4.801013 6.218738 5.432067 6.022970 6.596783 32 H 4.881850 6.004825 4.908741 5.223336 5.389134 33 H 3.562595 4.540520 4.424402 4.228686 5.437480 34 H 3.263064 3.898890 2.734611 3.091298 3.158750 11 12 13 14 15 11 H 0.000000 12 H 1.766949 0.000000 13 H 1.769610 1.766889 0.000000 14 C 3.325891 3.274923 4.062669 0.000000 15 H 3.143516 3.533717 4.313937 1.096224 0.000000 16 H 4.322997 4.300936 4.941271 1.096543 1.768797 17 H 3.671520 3.135910 4.324734 1.095948 1.774892 18 C 3.294070 4.053360 3.362307 3.090520 3.329519 19 C 4.580500 5.278031 4.745344 3.493934 3.747738 20 C 5.579044 6.487207 5.735121 4.819870 4.924972 21 C 5.592678 6.719365 5.673827 5.641860 5.630677 22 C 4.607120 5.822079 4.589186 5.412670 5.370794 23 C 3.334028 4.437587 3.275082 4.271249 4.314465 24 H 2.757704 3.914745 2.525000 4.549039 4.559078 25 H 5.046015 6.354981 4.963471 6.335311 6.227910 26 H 6.586052 7.773974 6.668765 6.681305 6.623678 27 H 6.566196 7.415304 6.762512 5.415365 5.532363 28 H 5.029941 5.474967 5.247227 3.141431 3.547877 29 C 6.635022 5.101162 6.107201 5.114245 6.077735 30 H 7.031338 5.566707 6.754278 5.139106 6.041861 31 H 7.571777 6.023644 6.878148 6.100188 7.099447 32 H 6.295737 4.629998 5.738828 5.279736 6.150635 33 H 6.355603 5.237845 5.839397 4.265616 5.352361 34 H 4.182716 2.645381 3.399479 3.814291 4.670151 16 17 18 19 20 16 H 0.000000 17 H 1.766020 0.000000 18 C 3.290962 4.046024 0.000000 19 C 3.237119 4.522237 1.408451 0.000000 20 C 4.513619 5.875642 2.447674 1.395201 0.000000 21 C 5.553207 6.696192 2.831501 2.417366 1.396444 22 C 5.594116 6.399356 2.446929 2.782632 2.412699 23 C 4.620818 5.181176 1.406895 2.403080 2.783905 24 H 5.112822 5.318953 2.163711 3.396688 3.871251 25 H 6.603204 7.287727 3.426623 3.869942 3.400077 26 H 6.540317 7.747554 3.918579 3.403723 2.158325 27 H 4.912826 6.454107 3.427790 2.154918 1.087315 28 H 2.576925 4.101736 2.166810 1.088649 2.140694 29 C 5.288377 4.358304 6.843440 7.315954 8.650595 30 H 5.220657 4.277406 7.264581 7.631208 8.981227 31 H 6.195460 5.404843 7.597844 8.014726 9.299547 32 H 5.663723 4.457586 7.006447 7.666038 9.020549 33 H 4.074798 3.917155 5.507784 5.656196 6.900434 34 H 4.406718 3.371704 4.822196 5.700278 7.013589 21 22 23 24 25 21 C 0.000000 22 C 1.395212 0.000000 23 C 2.418258 1.396698 0.000000 24 H 3.394339 2.142549 1.087539 0.000000 25 H 2.156235 1.087329 2.155653 2.460233 0.000000 26 H 1.087079 2.157565 3.404859 4.290385 2.487224 27 H 2.157287 3.399840 3.871203 4.958564 4.301178 28 H 3.393982 3.871055 3.397951 4.310230 4.958380 29 C 9.487259 9.147872 7.893967 7.874543 9.980165 30 H 9.911172 9.652291 8.406310 8.448450 10.533208 31 H 10.139573 9.833253 8.624348 8.617496 10.654238 32 H 9.740039 9.250870 7.933150 7.766093 10.008787 33 H 7.873322 7.782973 6.699357 6.952175 8.712675 34 H 7.551416 6.930254 5.596260 5.366410 7.631301 26 27 28 29 30 26 H 0.000000 27 H 2.487841 0.000000 28 H 4.289375 2.458051 0.000000 29 C 10.528574 9.156113 6.801020 0.000000 30 H 10.952075 9.416268 7.006568 1.098886 0.000000 31 H 11.153006 9.763137 7.489018 1.098765 1.760679 32 H 10.803221 9.627210 7.269935 1.095610 1.774292 33 H 8.854884 7.267460 5.022909 2.211953 2.585094 34 H 8.617070 7.766301 5.560368 2.732022 3.504750 31 32 33 34 31 H 0.000000 32 H 1.774299 0.000000 33 H 2.578990 3.112290 0.000000 34 H 3.497766 2.424737 3.056954 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001201 0.2943964 0.2905200 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.6265202571 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000160 0.000129 0.000044 Rot= 1.000000 -0.000009 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943154040 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264827 0.002205656 -0.000270529 2 6 -0.000415585 -0.003874103 0.000409087 3 6 0.000177947 0.004017484 -0.000112623 4 1 -0.000031694 -0.002315979 -0.000028686 5 6 -0.000009406 -0.000009003 0.000003552 6 1 -0.000006307 0.000000738 -0.000006721 7 1 -0.000002726 0.000001829 0.000000601 8 1 -0.000001958 -0.000004806 0.000003698 9 14 0.000001033 -0.000008537 0.000001994 10 6 0.000008419 0.000004095 0.000003844 11 1 0.000000067 0.000001155 -0.000004068 12 1 0.000002606 -0.000003768 -0.000002673 13 1 -0.000000919 0.000002975 0.000002078 14 6 -0.000000303 -0.000006485 -0.000008286 15 1 0.000002057 0.000003730 0.000005583 16 1 0.000004406 0.000000455 0.000006158 17 1 0.000006420 0.000007928 0.000001435 18 6 -0.000002701 -0.000003197 0.000004544 19 6 0.000001257 -0.000003482 -0.000003863 20 6 -0.000000103 -0.000005621 0.000000786 21 6 0.000000735 -0.000006483 0.000001152 22 6 0.000002224 -0.000005599 0.000000970 23 6 0.000003334 -0.000005363 -0.000004644 24 1 0.000000049 -0.000004175 0.000000438 25 1 0.000000226 -0.000006873 -0.000000271 26 1 0.000000998 -0.000009040 -0.000000353 27 1 0.000001500 -0.000006713 0.000000672 28 1 0.000001014 -0.000003707 0.000002035 29 6 0.000001106 0.000008664 -0.000001585 30 1 -0.000000836 0.000006369 0.000000023 31 1 -0.000001753 0.000005532 -0.000000011 32 1 -0.000002510 0.000008795 -0.000001581 33 1 -0.000000462 0.000006680 -0.000003404 34 1 -0.000002964 0.000000847 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017484 RMS 0.000640991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801139 RMS 0.000216632 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-07 DEPred=-9.55D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.49D-03 DXMaxT set to 3.92D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00073 0.00105 0.00187 0.00242 0.00253 Eigenvalues --- 0.00387 0.01260 0.01500 0.01862 0.01971 Eigenvalues --- 0.02073 0.02091 0.02133 0.02142 0.02145 Eigenvalues --- 0.02147 0.02154 0.02853 0.03239 0.03578 Eigenvalues --- 0.04598 0.04792 0.05001 0.05430 0.05483 Eigenvalues --- 0.05627 0.05688 0.05782 0.05820 0.05863 Eigenvalues --- 0.07150 0.07188 0.12330 0.14143 0.14369 Eigenvalues --- 0.15236 0.15814 0.15968 0.15984 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16017 0.16028 0.16102 0.16156 Eigenvalues --- 0.16352 0.16662 0.16897 0.17042 0.18087 Eigenvalues --- 0.18660 0.19111 0.19833 0.19889 0.19979 Eigenvalues --- 0.21886 0.21996 0.22003 0.23483 0.23790 Eigenvalues --- 0.28541 0.31890 0.33540 0.33839 0.33874 Eigenvalues --- 0.33970 0.34051 0.34075 0.34090 0.34095 Eigenvalues --- 0.34123 0.34131 0.34160 0.34255 0.34399 Eigenvalues --- 0.34513 0.34758 0.34933 0.35110 0.35124 Eigenvalues --- 0.35127 0.35153 0.35463 0.41350 0.41445 Eigenvalues --- 0.44752 0.45538 0.46269 0.46367 0.57852 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.65849107D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46258 -0.54960 0.08702 Iteration 1 RMS(Cart)= 0.00039516 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52853 0.00000 -0.00001 0.00000 -0.00001 2.52852 R2 2.83957 0.00000 -0.00001 0.00001 0.00000 2.83957 R3 2.06397 0.00000 0.00001 0.00000 0.00001 2.06398 R4 2.84762 0.00000 -0.00005 0.00002 -0.00003 2.84759 R5 2.06697 0.00000 0.00001 0.00000 0.00001 2.06699 R6 2.08114 0.00000 0.00001 -0.00001 0.00001 2.08115 R7 2.91880 0.00002 0.00000 0.00002 0.00002 2.91882 R8 3.63581 -0.00001 0.00001 -0.00004 -0.00003 3.63578 R9 2.07273 0.00000 0.00002 0.00000 0.00002 2.07274 R10 2.07084 0.00000 0.00000 0.00000 0.00001 2.07084 R11 2.07349 0.00000 0.00003 -0.00001 0.00002 2.07351 R12 3.58245 -0.00001 -0.00005 -0.00001 -0.00006 3.58239 R13 3.57763 0.00000 0.00002 0.00000 0.00002 3.57764 R14 3.58344 0.00000 0.00001 -0.00001 0.00000 3.58344 R15 2.07195 0.00000 -0.00002 0.00000 -0.00002 2.07193 R16 2.07206 0.00000 0.00001 0.00000 0.00001 2.07207 R17 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R18 2.07156 0.00000 0.00001 0.00001 0.00002 2.07158 R19 2.07217 0.00000 -0.00001 0.00000 -0.00001 2.07216 R20 2.07104 0.00000 0.00000 -0.00001 -0.00001 2.07104 R21 2.66159 0.00000 0.00001 0.00000 0.00001 2.66159 R22 2.65865 0.00000 -0.00001 0.00000 -0.00001 2.65864 R23 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R24 2.05725 0.00000 0.00000 0.00000 -0.00001 2.05724 R25 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63657 0.00000 0.00000 0.00000 0.00000 2.63657 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05515 0.00000 0.00001 0.00000 0.00001 2.05516 R32 2.07659 0.00000 0.00001 -0.00001 0.00000 2.07659 R33 2.07636 0.00000 -0.00001 0.00001 0.00000 2.07637 R34 2.07040 0.00000 0.00000 0.00000 0.00000 2.07041 A1 2.18630 0.00000 0.00000 0.00000 0.00000 2.18630 A2 2.07125 0.00000 0.00001 0.00000 0.00001 2.07126 A3 2.02560 0.00000 -0.00001 0.00000 -0.00001 2.02559 A4 2.19732 0.00002 0.00004 -0.00001 0.00003 2.19735 A5 2.05959 0.00005 0.00001 -0.00002 -0.00002 2.05958 A6 2.02450 -0.00002 -0.00005 0.00003 -0.00002 2.02448 A7 1.88729 0.00001 0.00001 0.00002 0.00003 1.88732 A8 1.94466 -0.00020 0.00000 0.00000 0.00000 1.94465 A9 1.93603 0.00022 0.00003 0.00002 0.00005 1.93608 A10 1.90010 -0.00062 -0.00002 0.00000 -0.00002 1.90009 A11 1.82551 0.00063 -0.00005 -0.00004 -0.00009 1.82542 A12 1.96457 -0.00001 0.00003 -0.00001 0.00002 1.96459 A13 1.93360 -0.00001 0.00003 -0.00004 -0.00001 1.93359 A14 1.94676 0.00000 0.00003 -0.00003 0.00001 1.94677 A15 1.94213 0.00001 0.00010 0.00000 0.00010 1.94223 A16 1.88822 0.00000 -0.00006 0.00004 -0.00001 1.88821 A17 1.87106 0.00000 -0.00007 0.00002 -0.00005 1.87101 A18 1.87912 0.00000 -0.00005 0.00000 -0.00004 1.87907 A19 1.92781 0.00000 0.00006 -0.00003 0.00003 1.92784 A20 1.90105 0.00000 -0.00003 0.00002 -0.00001 1.90104 A21 1.90287 0.00000 -0.00005 -0.00001 -0.00006 1.90281 A22 1.91054 0.00000 0.00000 -0.00002 -0.00002 1.91052 A23 1.91402 0.00000 0.00007 0.00003 0.00010 1.91412 A24 1.90737 0.00000 -0.00005 0.00000 -0.00005 1.90733 A25 1.93819 0.00000 0.00006 -0.00001 0.00005 1.93824 A26 1.93122 -0.00001 -0.00010 -0.00002 -0.00012 1.93110 A27 1.96433 0.00000 0.00001 0.00003 0.00004 1.96437 A28 1.87389 0.00000 0.00003 0.00000 0.00003 1.87392 A29 1.87835 0.00000 0.00003 0.00001 0.00004 1.87839 A30 1.87408 0.00000 -0.00003 -0.00001 -0.00004 1.87404 A31 1.94005 0.00000 -0.00008 -0.00002 -0.00010 1.93994 A32 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A33 1.93252 0.00001 0.00010 0.00003 0.00013 1.93265 A34 1.87693 0.00000 0.00000 -0.00001 -0.00001 1.87692 A35 1.88711 0.00000 -0.00002 -0.00001 -0.00003 1.88708 A36 1.87299 0.00000 -0.00001 0.00002 0.00001 1.87300 A37 2.10616 -0.00001 -0.00004 0.00001 -0.00004 2.10612 A38 2.13138 0.00001 0.00004 0.00000 0.00004 2.13142 A39 2.04558 0.00000 0.00000 0.00000 0.00000 2.04558 A40 2.12275 0.00000 -0.00001 0.00000 0.00000 2.12275 A41 2.09171 0.00000 0.00001 -0.00001 0.00001 2.09172 A42 2.06871 0.00000 -0.00001 0.00001 0.00000 2.06871 A43 2.09401 0.00000 0.00000 0.00000 0.00001 2.09401 A44 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A45 2.09561 0.00000 0.00000 0.00000 -0.00001 2.09561 A46 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A47 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A48 2.09821 0.00000 0.00000 0.00000 0.00000 2.09822 A49 2.09496 0.00000 0.00000 0.00000 0.00000 2.09495 A50 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12174 0.00000 0.00001 0.00000 0.00001 2.12175 A53 2.09044 0.00000 -0.00001 0.00000 0.00000 2.09043 A54 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A55 1.94639 0.00000 0.00001 0.00001 0.00001 1.94640 A56 1.94220 0.00000 -0.00001 0.00000 -0.00001 1.94219 A57 1.94630 0.00000 0.00001 0.00000 0.00001 1.94631 A58 1.85848 0.00000 0.00000 0.00000 0.00000 1.85847 A59 1.88326 0.00000 0.00000 -0.00001 0.00000 1.88326 A60 1.88342 0.00000 -0.00001 0.00000 0.00000 1.88342 D1 3.11142 0.00046 -0.00006 -0.00005 -0.00012 3.11130 D2 0.03663 -0.00046 0.00000 0.00001 0.00000 0.03663 D3 -0.03884 0.00046 0.00009 -0.00021 -0.00012 -0.03896 D4 -3.11363 -0.00046 0.00015 -0.00015 0.00000 -3.11363 D5 2.09328 0.00000 0.00011 0.00005 0.00017 2.09345 D6 -2.11745 0.00000 0.00011 0.00006 0.00017 -2.11728 D7 -0.01342 0.00000 0.00010 0.00006 0.00016 -0.01327 D8 -1.03985 0.00000 -0.00004 0.00021 0.00017 -1.03968 D9 1.03260 0.00000 -0.00004 0.00021 0.00017 1.03277 D10 3.13663 0.00000 -0.00005 0.00021 0.00016 3.13679 D11 0.17453 -0.00180 0.00000 0.00000 0.00000 0.17453 D12 -1.91298 -0.00093 0.00002 -0.00002 0.00000 -1.91297 D13 2.16679 -0.00092 -0.00004 -0.00002 -0.00006 2.16672 D14 -3.03268 -0.00090 -0.00006 -0.00006 -0.00012 -3.03280 D15 1.16300 -0.00002 -0.00004 -0.00008 -0.00012 1.16288 D16 -1.04043 -0.00002 -0.00010 -0.00008 -0.00018 -1.04061 D17 1.04311 -0.00021 -0.00011 0.00004 -0.00007 1.04304 D18 -3.13552 -0.00021 -0.00013 0.00005 -0.00008 -3.13560 D19 -1.03671 -0.00021 -0.00010 0.00004 -0.00007 -1.03677 D20 -1.03678 0.00030 -0.00011 0.00001 -0.00009 -1.03688 D21 1.06777 0.00029 -0.00013 0.00002 -0.00011 1.06766 D22 -3.11660 0.00029 -0.00010 0.00001 -0.00009 -3.11670 D23 -3.05244 -0.00009 -0.00005 0.00006 0.00002 -3.05242 D24 -0.94788 -0.00009 -0.00008 0.00007 0.00000 -0.94788 D25 1.15093 -0.00009 -0.00004 0.00006 0.00002 1.15094 D26 1.08297 -0.00020 -0.00022 0.00000 -0.00023 1.08275 D27 -1.01588 -0.00019 -0.00024 0.00002 -0.00022 -1.01610 D28 -3.09591 -0.00019 -0.00013 0.00001 -0.00012 -3.09603 D29 3.11370 0.00028 -0.00022 0.00001 -0.00021 3.11349 D30 1.01485 0.00028 -0.00024 0.00004 -0.00021 1.01465 D31 -1.06518 0.00028 -0.00013 0.00003 -0.00011 -1.06529 D32 -1.10935 -0.00009 -0.00027 -0.00001 -0.00028 -1.10963 D33 3.07498 -0.00009 -0.00029 0.00001 -0.00027 3.07471 D34 0.99495 -0.00009 -0.00018 0.00000 -0.00017 0.99477 D35 3.10353 0.00000 0.00047 0.00054 0.00101 3.10454 D36 -1.10040 0.00000 0.00048 0.00052 0.00099 -1.09940 D37 0.99637 0.00000 0.00038 0.00051 0.00089 0.99726 D38 -1.08650 0.00000 0.00047 0.00053 0.00100 -1.08550 D39 0.99275 0.00000 0.00047 0.00051 0.00099 0.99374 D40 3.08952 0.00000 0.00038 0.00051 0.00088 3.09041 D41 1.00591 0.00000 0.00045 0.00055 0.00100 1.00691 D42 3.08517 0.00000 0.00045 0.00053 0.00098 3.08615 D43 -1.10125 0.00000 0.00036 0.00052 0.00088 -1.10037 D44 3.10624 0.00000 0.00015 -0.00027 -0.00012 3.10611 D45 -1.07926 0.00000 0.00010 -0.00030 -0.00020 -1.07946 D46 1.00831 0.00000 0.00016 -0.00026 -0.00010 1.00820 D47 0.99676 0.00000 0.00010 -0.00024 -0.00014 0.99662 D48 3.09445 0.00000 0.00005 -0.00027 -0.00022 3.09423 D49 -1.10117 0.00000 0.00010 -0.00023 -0.00012 -1.10129 D50 -1.09972 0.00000 0.00005 -0.00027 -0.00023 -1.09995 D51 0.99797 0.00000 0.00000 -0.00030 -0.00031 0.99766 D52 3.08553 0.00000 0.00005 -0.00026 -0.00021 3.08532 D53 1.25528 0.00000 0.00014 0.00015 0.00029 1.25557 D54 -1.87410 0.00000 0.00007 0.00026 0.00033 -1.87376 D55 -2.91516 0.00000 0.00022 0.00013 0.00035 -2.91481 D56 0.23865 0.00000 0.00016 0.00024 0.00039 0.23904 D57 -0.82081 0.00000 0.00023 0.00013 0.00037 -0.82045 D58 2.33299 0.00000 0.00017 0.00024 0.00041 2.33340 D59 -3.12936 0.00000 -0.00002 0.00003 0.00002 -3.12934 D60 0.01644 0.00000 -0.00003 0.00004 0.00001 0.01645 D61 0.00060 0.00000 0.00005 -0.00007 -0.00003 0.00058 D62 -3.13679 0.00000 0.00004 -0.00006 -0.00003 -3.13681 D63 3.13005 0.00000 0.00003 -0.00004 -0.00002 3.13003 D64 -0.01469 0.00000 0.00001 -0.00003 -0.00002 -0.01471 D65 0.00027 0.00000 -0.00004 0.00006 0.00003 0.00029 D66 3.13871 0.00000 -0.00005 0.00007 0.00002 3.13873 D67 -0.00107 0.00000 -0.00003 0.00004 0.00001 -0.00106 D68 -3.13973 0.00000 -0.00001 0.00001 0.00000 -3.13973 D69 3.13637 0.00000 -0.00002 0.00003 0.00001 3.13638 D70 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D71 0.00066 0.00000 0.00000 0.00001 0.00001 0.00067 D72 -3.13938 0.00000 0.00004 -0.00005 -0.00001 -3.13940 D73 3.13931 0.00000 -0.00002 0.00003 0.00002 3.13932 D74 -0.00074 0.00000 0.00002 -0.00003 0.00000 -0.00074 D75 0.00019 0.00000 0.00001 -0.00002 -0.00001 0.00019 D76 -3.13952 0.00000 0.00003 -0.00005 -0.00002 -3.13954 D77 3.14024 0.00000 -0.00003 0.00004 0.00001 3.14025 D78 0.00052 0.00000 -0.00001 0.00001 0.00000 0.00052 D79 -0.00067 0.00000 0.00001 -0.00002 -0.00001 -0.00068 D80 -3.13915 0.00000 0.00002 -0.00002 0.00000 -3.13915 D81 3.13905 0.00000 -0.00001 0.00001 0.00000 3.13905 D82 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001862 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.737725D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038465 -0.101782 0.003953 2 6 0 -0.034254 0.071647 1.328705 3 6 0 1.127391 0.046442 2.288198 4 1 0 2.058171 0.042310 1.699570 5 6 0 1.094961 -1.214071 3.180252 6 1 0 1.140229 -2.124225 2.569806 7 1 0 1.935626 -1.231416 3.883000 8 1 0 0.169238 -1.262807 3.767299 9 14 0 1.208636 1.673419 3.311925 10 6 0 -0.356666 1.874178 4.362294 11 1 0 -0.304173 2.779661 4.978311 12 1 0 -1.242572 1.964464 3.722517 13 1 0 -0.523614 1.024595 5.034604 14 6 0 1.363414 3.139250 2.123811 15 1 0 1.376589 4.090381 2.668700 16 1 0 2.283268 3.086229 1.529291 17 1 0 0.522072 3.160184 1.421813 18 6 0 2.731742 1.618355 4.440189 19 6 0 4.027847 1.747835 3.904383 20 6 0 5.162800 1.695780 4.714173 21 6 0 5.029024 1.512637 6.092077 22 6 0 3.756698 1.381942 6.649498 23 6 0 2.626182 1.434283 5.830985 24 1 0 1.645226 1.332212 6.289305 25 1 0 3.643405 1.240957 7.721678 26 1 0 5.910942 1.473610 6.726457 27 1 0 6.150544 1.800623 4.271876 28 1 0 4.159256 1.896400 2.833958 29 6 0 -1.134203 -0.110460 -0.935559 30 1 0 -1.051491 0.683415 -1.690855 31 1 0 -1.197033 -1.059255 -1.486131 32 1 0 -2.079316 0.031490 -0.399858 33 1 0 1.020430 -0.242556 -0.453050 34 1 0 -1.024959 0.184903 1.778238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338033 0.000000 3 C 2.534858 1.506878 0.000000 4 H 2.641040 2.125240 1.101295 0.000000 5 C 3.527357 2.521195 1.544573 2.167645 0.000000 6 H 3.447863 2.782372 2.188896 2.508745 1.096847 7 H 4.463440 3.478911 2.197625 2.530763 1.095844 8 H 3.940540 2.787278 2.195434 3.089806 1.097253 9 Si 3.932342 2.836126 1.923973 2.445795 2.892725 10 C 4.801633 3.543407 3.137661 4.034511 3.611334 11 H 5.758850 4.552563 4.093479 4.880974 4.597879 12 H 4.442764 3.282245 3.369393 4.322256 3.982612 13 H 5.185760 3.857625 3.350425 4.330467 3.327166 14 C 4.093113 3.463504 3.106154 3.202141 4.487710 15 H 5.144480 4.465007 4.069438 4.217896 5.336498 16 H 4.186790 3.807736 3.339506 3.056977 4.757134 17 H 3.589516 3.139623 3.288225 3.486817 4.749149 18 C 5.467431 4.441213 3.110614 3.232430 3.505586 19 C 5.877891 5.093563 3.730876 3.413156 4.230729 20 C 7.188616 6.411597 4.989008 4.632549 5.231392 21 C 8.035999 7.099504 5.642868 5.502903 5.602724 22 C 7.758218 6.663260 5.264765 5.401980 5.085253 23 C 6.558207 5.404186 4.089476 4.396455 4.047815 24 H 6.644070 5.386765 4.234409 4.785398 4.056176 25 H 8.623330 7.467434 6.105727 6.341569 5.757281 26 H 9.064210 8.151478 6.679619 6.493231 6.556895 27 H 7.693621 7.064230 5.678397 5.143533 5.986563 28 H 5.383547 4.814669 3.593383 3.023085 4.380052 29 C 1.502634 2.523874 3.941070 4.142282 4.809057 30 H 2.162616 3.244498 4.581061 4.644997 5.651140 31 H 2.159528 3.248737 4.568486 4.685989 5.201185 32 H 2.160052 2.678026 4.184357 4.639668 4.944153 33 H 1.092210 2.094214 2.758514 2.406622 3.761685 34 H 2.088336 1.093802 2.216268 3.087429 2.901178 6 7 8 9 10 6 H 0.000000 7 H 1.776019 0.000000 8 H 1.766029 1.770452 0.000000 9 Si 3.870081 3.048394 3.147878 0.000000 10 C 4.630436 3.889607 3.235934 1.895719 0.000000 11 H 5.651133 4.722832 4.246435 2.507829 1.096418 12 H 4.870715 4.510028 3.522853 2.502342 1.096492 13 H 4.331128 3.530388 2.705238 2.527703 1.096205 14 C 5.287050 4.746040 4.848218 1.893206 3.093523 15 H 6.219886 5.487128 5.596538 2.506721 3.283898 16 H 5.434892 4.929793 5.328407 2.515681 4.057613 17 H 5.442885 5.228932 5.018829 2.500872 3.327524 18 C 4.476400 3.010889 3.914116 1.896277 3.099965 19 C 5.011216 3.640574 4.896082 2.881752 4.410170 20 C 5.947422 4.435536 5.880941 4.195499 5.533548 21 C 6.384034 4.688172 6.060132 4.727628 5.668203 22 C 5.981890 4.218940 5.307696 4.209153 4.732163 23 C 5.050379 3.373049 4.191618 2.900394 3.353796 24 H 5.102613 3.528006 3.908091 3.028502 2.831020 25 H 6.643202 4.874894 5.828875 5.055794 5.261844 26 H 7.278865 5.586193 7.015109 5.814692 6.710636 27 H 6.588227 5.206728 6.739081 5.035885 6.508254 28 H 5.034852 3.978473 5.174162 2.997388 4.767584 29 C 4.638520 5.822276 5.014353 5.168388 5.710569 30 H 5.553351 6.607367 5.921942 5.578179 6.208164 31 H 4.800789 6.218581 5.432003 6.022963 6.596614 32 H 4.881750 6.004795 4.908809 5.223399 5.388981 33 H 3.562680 4.540568 4.424566 4.228642 5.437323 34 H 3.262927 3.898852 2.734654 3.091411 3.158735 11 12 13 14 15 11 H 0.000000 12 H 1.766963 0.000000 13 H 1.769627 1.766869 0.000000 14 C 3.325405 3.275232 4.062678 0.000000 15 H 3.142810 3.534128 4.313620 1.096233 0.000000 16 H 4.322566 4.301180 4.941270 1.096539 1.768797 17 H 3.670989 3.136392 4.325097 1.095945 1.774878 18 C 3.294691 4.053396 3.362027 3.090477 3.329494 19 C 4.580872 5.278004 4.745131 3.493662 3.747480 20 C 5.579638 6.487247 5.734847 4.819639 4.924781 21 C 5.593641 6.719515 5.673467 5.641782 5.630680 22 C 4.608378 5.822306 4.588752 5.412742 5.370970 23 C 3.335277 4.437791 3.274642 4.271374 4.314672 24 H 2.759342 3.915038 2.524434 4.549302 4.559435 25 H 5.047479 6.355275 4.962985 6.335455 6.228183 26 H 6.587066 7.774147 6.668395 6.681221 6.623688 27 H 6.566653 7.415309 6.762274 5.415045 5.532071 28 H 5.029970 5.474844 5.247109 3.140974 3.547407 29 C 6.634426 5.100464 6.107702 5.114533 6.077978 30 H 7.030683 5.566165 6.754765 5.139510 6.042243 31 H 7.571228 6.022870 6.878656 6.100411 7.099641 32 H 6.295100 4.629310 5.739325 5.280102 6.150929 33 H 6.355159 5.237125 5.839870 4.265497 5.352243 34 H 4.182436 2.644696 3.400051 3.814697 4.670451 16 17 18 19 20 16 H 0.000000 17 H 1.766022 0.000000 18 C 3.290762 4.046044 0.000000 19 C 3.236652 4.521984 1.408453 0.000000 20 C 4.513151 5.875412 2.447673 1.395202 0.000000 21 C 5.552872 6.696148 2.831504 2.417370 1.396444 22 C 5.593935 6.399503 2.446931 2.782635 2.412696 23 C 4.620724 5.181391 1.406890 2.403077 2.783897 24 H 5.112868 5.319346 2.163707 3.396687 3.871247 25 H 6.603080 7.287966 3.426621 3.869944 3.400076 26 H 6.539961 7.747496 3.918582 3.403726 2.158324 27 H 4.912268 6.453755 3.427791 2.154920 1.087316 28 H 2.576273 4.101269 2.166813 1.088645 2.140691 29 C 5.288990 4.358620 6.843464 7.316082 8.650677 30 H 5.221443 4.277755 7.264754 7.631470 8.981463 31 H 6.195991 5.405102 7.597771 8.014783 9.299541 32 H 5.664379 4.458076 7.006460 7.666144 9.020611 33 H 4.074953 3.916901 5.507755 5.656273 6.900476 34 H 4.407271 3.372335 4.822196 5.700359 7.013617 21 22 23 24 25 21 C 0.000000 22 C 1.395211 0.000000 23 C 2.418256 1.396699 0.000000 24 H 3.394340 2.142551 1.087543 0.000000 25 H 2.156236 1.087329 2.155652 2.460231 0.000000 26 H 1.087079 2.157567 3.404860 4.290389 2.487232 27 H 2.157284 3.399835 3.871195 4.958560 4.301175 28 H 3.393981 3.871054 3.397946 4.310230 4.958378 29 C 9.487227 9.147746 7.893848 7.874337 9.979961 30 H 9.911321 9.652362 8.406376 8.448442 10.533217 31 H 10.139410 9.832972 8.624087 8.617131 10.653852 32 H 9.739996 9.250741 7.933029 7.765887 10.008581 33 H 7.873259 7.782823 6.699203 6.951950 8.712461 34 H 7.551344 6.930102 5.596118 5.366184 7.631078 26 27 28 29 30 26 H 0.000000 27 H 2.487833 0.000000 28 H 4.289371 2.458049 0.000000 29 C 10.528525 9.156263 6.801283 0.000000 30 H 10.952215 9.416560 7.006935 1.098886 0.000000 31 H 11.152816 9.763218 7.489252 1.098767 1.760679 32 H 10.803162 9.627332 7.270161 1.095612 1.774289 33 H 8.854809 7.267570 5.023125 2.211946 2.585041 34 H 8.616981 7.766378 5.560562 2.732008 3.504829 31 32 33 34 31 H 0.000000 32 H 1.774299 0.000000 33 H 2.579030 3.112291 0.000000 34 H 3.497663 2.424729 3.056956 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000957 0.2943970 0.2905273 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.6283782627 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000052 0.000077 0.000007 Rot= 1.000000 -0.000003 0.000000 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943154067 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268448 0.002208083 -0.000278252 2 6 -0.000426632 -0.003879233 0.000413406 3 6 0.000183009 0.004013323 -0.000104331 4 1 -0.000034755 -0.002319342 -0.000030540 5 6 -0.000009251 -0.000020830 0.000005811 6 1 -0.000004672 0.000005086 -0.000005270 7 1 -0.000003258 0.000003769 -0.000003092 8 1 0.000000023 0.000004977 -0.000003612 9 14 0.000008081 -0.000006845 -0.000006109 10 6 -0.000001116 -0.000005079 -0.000001412 11 1 0.000001751 0.000003565 0.000000576 12 1 0.000001922 0.000001024 0.000002159 13 1 0.000000439 0.000003708 0.000002571 14 6 -0.000000180 0.000002016 0.000001827 15 1 0.000003953 0.000002194 0.000000983 16 1 0.000005486 0.000000558 0.000004102 17 1 0.000004118 0.000001868 0.000002860 18 6 -0.000000129 -0.000000881 0.000000337 19 6 0.000001666 -0.000003329 0.000001382 20 6 0.000001195 -0.000006680 0.000000065 21 6 0.000000575 -0.000007361 0.000000361 22 6 0.000000997 -0.000006403 0.000000179 23 6 -0.000001334 -0.000003914 -0.000000470 24 1 0.000001425 -0.000002946 0.000000296 25 1 0.000000330 -0.000006577 0.000000089 26 1 0.000000884 -0.000008413 0.000000028 27 1 0.000001123 -0.000006534 0.000000346 28 1 0.000000839 -0.000002872 0.000000833 29 6 -0.000000879 0.000009477 -0.000001764 30 1 0.000000024 0.000006505 0.000000684 31 1 -0.000001581 0.000006339 0.000000091 32 1 -0.000001708 0.000008016 -0.000001402 33 1 -0.000001507 0.000004616 -0.000001432 34 1 0.000000713 0.000002116 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.004013323 RMS 0.000641389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001803051 RMS 0.000216848 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 3 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.77D-08 DEPred=-1.74D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 3.19D-03 DXMaxT set to 3.92D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00074 0.00102 0.00188 0.00208 0.00247 Eigenvalues --- 0.00257 0.01228 0.01502 0.01887 0.01987 Eigenvalues --- 0.02073 0.02090 0.02132 0.02142 0.02145 Eigenvalues --- 0.02146 0.02156 0.02853 0.03311 0.03612 Eigenvalues --- 0.04663 0.04959 0.05017 0.05447 0.05485 Eigenvalues --- 0.05607 0.05748 0.05805 0.05852 0.05908 Eigenvalues --- 0.07151 0.07189 0.12212 0.14008 0.14436 Eigenvalues --- 0.15628 0.15778 0.15884 0.15977 0.15989 Eigenvalues --- 0.15994 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16019 0.16021 0.16099 0.16135 Eigenvalues --- 0.16330 0.16676 0.16964 0.17676 0.18144 Eigenvalues --- 0.18519 0.19095 0.19831 0.19968 0.20251 Eigenvalues --- 0.21938 0.22001 0.22041 0.23486 0.24002 Eigenvalues --- 0.28048 0.31983 0.33541 0.33851 0.33865 Eigenvalues --- 0.34007 0.34054 0.34074 0.34091 0.34095 Eigenvalues --- 0.34122 0.34142 0.34241 0.34254 0.34464 Eigenvalues --- 0.34531 0.34905 0.34974 0.35124 0.35125 Eigenvalues --- 0.35152 0.35153 0.35719 0.41351 0.41448 Eigenvalues --- 0.44749 0.45539 0.46271 0.46367 0.58028 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.63296056D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74982 -0.86745 0.10362 0.01401 Iteration 1 RMS(Cart)= 0.00037782 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52852 0.00000 0.00000 0.00000 0.00000 2.52852 R2 2.83957 0.00000 0.00000 0.00000 0.00000 2.83956 R3 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R4 2.84759 0.00000 -0.00002 0.00001 -0.00001 2.84758 R5 2.06699 0.00000 0.00001 -0.00001 0.00000 2.06698 R6 2.08115 0.00000 0.00000 0.00000 -0.00001 2.08114 R7 2.91882 0.00001 0.00003 0.00001 0.00004 2.91885 R8 3.63578 -0.00001 -0.00003 0.00000 -0.00003 3.63575 R9 2.07274 0.00000 0.00001 -0.00001 0.00000 2.07274 R10 2.07084 0.00000 0.00000 -0.00001 0.00000 2.07084 R11 2.07351 0.00000 0.00000 -0.00001 0.00000 2.07351 R12 3.58239 0.00000 -0.00003 0.00002 -0.00001 3.58238 R13 3.57764 0.00000 0.00001 0.00000 0.00001 3.57765 R14 3.58344 0.00000 -0.00001 0.00000 -0.00001 3.58344 R15 2.07193 0.00000 -0.00001 0.00001 0.00000 2.07193 R16 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 R17 2.07153 0.00000 0.00000 0.00000 0.00000 2.07152 R18 2.07158 0.00000 0.00001 0.00000 0.00001 2.07159 R19 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R20 2.07104 0.00000 -0.00001 0.00000 -0.00001 2.07103 R21 2.66159 0.00000 0.00000 0.00000 0.00000 2.66159 R22 2.65864 0.00000 0.00000 0.00000 0.00000 2.65864 R23 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R24 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R25 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63657 0.00000 0.00000 0.00000 0.00000 2.63657 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05516 0.00000 0.00000 0.00000 0.00000 2.05516 R32 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R33 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 R34 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A1 2.18630 0.00000 0.00001 0.00000 0.00001 2.18631 A2 2.07126 0.00000 0.00001 -0.00001 0.00000 2.07126 A3 2.02559 0.00000 -0.00002 0.00000 -0.00001 2.02558 A4 2.19735 0.00001 0.00002 -0.00001 0.00001 2.19736 A5 2.05958 0.00005 -0.00001 0.00001 -0.00001 2.05957 A6 2.02448 -0.00001 -0.00001 0.00001 0.00000 2.02447 A7 1.88732 0.00001 0.00001 -0.00003 -0.00002 1.88731 A8 1.94465 -0.00020 0.00000 -0.00003 -0.00003 1.94462 A9 1.93608 0.00022 0.00000 0.00000 0.00001 1.93609 A10 1.90009 -0.00062 0.00002 -0.00001 0.00001 1.90010 A11 1.82542 0.00064 -0.00006 0.00005 0.00000 1.82541 A12 1.96459 -0.00001 0.00002 0.00002 0.00004 1.96463 A13 1.93359 0.00000 -0.00002 0.00000 -0.00003 1.93357 A14 1.94677 -0.00001 -0.00002 -0.00001 -0.00003 1.94674 A15 1.94223 0.00000 0.00005 -0.00003 0.00002 1.94225 A16 1.88821 0.00001 0.00002 0.00001 0.00003 1.88824 A17 1.87101 0.00000 -0.00001 0.00002 0.00001 1.87102 A18 1.87907 0.00000 -0.00002 0.00001 -0.00001 1.87906 A19 1.92784 0.00000 -0.00001 -0.00002 -0.00003 1.92781 A20 1.90104 0.00000 0.00000 0.00001 0.00000 1.90104 A21 1.90281 0.00000 -0.00002 0.00003 0.00002 1.90283 A22 1.91052 0.00000 -0.00001 0.00000 -0.00001 1.91051 A23 1.91412 0.00000 0.00004 -0.00001 0.00003 1.91415 A24 1.90733 0.00000 0.00000 -0.00001 -0.00001 1.90731 A25 1.93824 0.00000 0.00001 -0.00001 0.00000 1.93824 A26 1.93110 0.00000 -0.00005 0.00001 -0.00004 1.93106 A27 1.96437 0.00000 0.00003 0.00001 0.00004 1.96441 A28 1.87392 0.00000 0.00001 -0.00001 0.00000 1.87393 A29 1.87839 0.00000 0.00002 -0.00001 0.00001 1.87839 A30 1.87404 0.00000 -0.00002 0.00000 -0.00001 1.87403 A31 1.93994 0.00000 -0.00004 0.00002 -0.00003 1.93992 A32 1.95131 0.00000 0.00000 -0.00001 0.00000 1.95131 A33 1.93265 0.00000 0.00005 -0.00001 0.00004 1.93269 A34 1.87692 0.00000 -0.00001 -0.00001 -0.00002 1.87690 A35 1.88708 0.00000 -0.00002 0.00001 -0.00001 1.88707 A36 1.87300 0.00000 0.00001 0.00001 0.00002 1.87302 A37 2.10612 0.00000 0.00000 0.00000 0.00000 2.10613 A38 2.13142 0.00000 0.00000 0.00000 0.00000 2.13142 A39 2.04558 0.00000 0.00000 0.00000 0.00000 2.04558 A40 2.12275 0.00000 0.00000 0.00000 0.00000 2.12275 A41 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A42 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 A43 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A44 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A47 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A48 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A49 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A50 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12175 0.00000 0.00000 0.00000 0.00000 2.12175 A53 2.09043 0.00000 0.00000 0.00000 0.00001 2.09044 A54 2.07100 0.00000 -0.00001 0.00000 -0.00001 2.07099 A55 1.94640 0.00000 0.00001 -0.00001 0.00000 1.94640 A56 1.94219 0.00000 -0.00002 0.00000 -0.00002 1.94217 A57 1.94631 0.00000 0.00001 0.00000 0.00001 1.94632 A58 1.85847 0.00000 0.00000 0.00000 0.00001 1.85848 A59 1.88326 0.00000 -0.00001 0.00001 0.00000 1.88326 A60 1.88342 0.00000 0.00000 0.00000 0.00000 1.88342 D1 3.11130 0.00046 -0.00007 0.00001 -0.00006 3.11124 D2 0.03663 -0.00046 0.00006 -0.00003 0.00003 0.03666 D3 -0.03896 0.00046 -0.00013 0.00008 -0.00005 -0.03901 D4 -3.11363 -0.00046 0.00001 0.00003 0.00004 -3.11359 D5 2.09345 0.00000 0.00011 0.00008 0.00019 2.09364 D6 -2.11728 0.00000 0.00011 0.00008 0.00018 -2.11710 D7 -0.01327 0.00000 0.00010 0.00007 0.00018 -0.01309 D8 -1.03968 0.00000 0.00016 0.00002 0.00018 -1.03950 D9 1.03277 0.00000 0.00016 0.00001 0.00018 1.03295 D10 3.13679 0.00000 0.00016 0.00001 0.00017 3.13696 D11 0.17453 -0.00180 0.00000 0.00000 0.00000 0.17453 D12 -1.91297 -0.00093 -0.00003 0.00005 0.00002 -1.91295 D13 2.16672 -0.00092 -0.00006 0.00005 -0.00001 2.16671 D14 -3.03280 -0.00090 -0.00013 0.00004 -0.00008 -3.03288 D15 1.16288 -0.00002 -0.00016 0.00010 -0.00006 1.16282 D16 -1.04061 -0.00002 -0.00019 0.00009 -0.00009 -1.04070 D17 1.04304 -0.00021 -0.00005 -0.00007 -0.00012 1.04293 D18 -3.13560 -0.00021 -0.00005 -0.00006 -0.00011 -3.13571 D19 -1.03677 -0.00021 -0.00006 -0.00007 -0.00013 -1.03690 D20 -1.03688 0.00030 -0.00008 0.00000 -0.00008 -1.03695 D21 1.06766 0.00030 -0.00008 0.00001 -0.00007 1.06759 D22 -3.11670 0.00030 -0.00008 -0.00001 -0.00009 -3.11679 D23 -3.05242 -0.00009 -0.00004 -0.00007 -0.00010 -3.05253 D24 -0.94788 -0.00009 -0.00004 -0.00006 -0.00010 -0.94798 D25 1.15094 -0.00009 -0.00004 -0.00007 -0.00012 1.15083 D26 1.08275 -0.00019 -0.00017 -0.00008 -0.00025 1.08250 D27 -1.01610 -0.00019 -0.00014 -0.00007 -0.00022 -1.01631 D28 -3.09603 -0.00019 -0.00013 -0.00008 -0.00021 -3.09625 D29 3.11349 0.00028 -0.00018 -0.00008 -0.00027 3.11322 D30 1.01465 0.00028 -0.00016 -0.00008 -0.00024 1.01441 D31 -1.06529 0.00028 -0.00015 -0.00008 -0.00023 -1.06553 D32 -1.10963 -0.00009 -0.00018 -0.00005 -0.00024 -1.10987 D33 3.07471 -0.00009 -0.00016 -0.00005 -0.00021 3.07450 D34 0.99477 -0.00009 -0.00015 -0.00006 -0.00020 0.99457 D35 3.10454 0.00000 0.00050 0.00028 0.00078 3.10532 D36 -1.09940 0.00000 0.00049 0.00027 0.00076 -1.09864 D37 0.99726 0.00000 0.00046 0.00029 0.00074 0.99801 D38 -1.08550 0.00000 0.00049 0.00027 0.00076 -1.08474 D39 0.99374 0.00000 0.00048 0.00026 0.00074 0.99448 D40 3.09041 0.00000 0.00044 0.00028 0.00072 3.09113 D41 1.00691 0.00000 0.00050 0.00025 0.00075 1.00766 D42 3.08615 0.00000 0.00049 0.00024 0.00073 3.08688 D43 -1.10037 0.00000 0.00046 0.00026 0.00072 -1.09965 D44 3.10611 0.00000 -0.00022 -0.00027 -0.00048 3.10563 D45 -1.07946 0.00000 -0.00025 -0.00028 -0.00053 -1.07999 D46 1.00820 0.00000 -0.00020 -0.00028 -0.00048 1.00773 D47 0.99662 0.00000 -0.00019 -0.00025 -0.00045 0.99618 D48 3.09423 0.00000 -0.00023 -0.00027 -0.00049 3.09374 D49 -1.10129 0.00000 -0.00017 -0.00027 -0.00044 -1.10173 D50 -1.09995 0.00000 -0.00024 -0.00023 -0.00047 -1.10042 D51 0.99766 0.00000 -0.00027 -0.00024 -0.00052 0.99714 D52 3.08532 0.00000 -0.00022 -0.00024 -0.00046 3.08486 D53 1.25557 0.00000 0.00035 -0.00005 0.00030 1.25587 D54 -1.87376 0.00000 0.00041 -0.00009 0.00032 -1.87345 D55 -2.91481 0.00000 0.00035 -0.00006 0.00029 -2.91451 D56 0.23904 0.00000 0.00041 -0.00010 0.00031 0.23936 D57 -0.82045 0.00000 0.00036 -0.00007 0.00029 -0.82016 D58 2.33340 0.00000 0.00042 -0.00011 0.00031 2.33371 D59 -3.12934 0.00000 0.00003 0.00002 0.00005 -3.12930 D60 0.01645 0.00000 0.00004 0.00000 0.00004 0.01649 D61 0.00058 0.00000 -0.00003 0.00005 0.00003 0.00060 D62 -3.13681 0.00000 -0.00002 0.00004 0.00002 -3.13679 D63 3.13003 0.00000 -0.00004 -0.00001 -0.00005 3.12998 D64 -0.01471 0.00000 -0.00004 -0.00001 -0.00005 -0.01477 D65 0.00029 0.00000 0.00002 -0.00005 -0.00003 0.00027 D66 3.13873 0.00000 0.00002 -0.00005 -0.00003 3.13870 D67 -0.00106 0.00000 0.00001 -0.00003 -0.00001 -0.00108 D68 -3.13973 0.00000 0.00001 -0.00001 0.00000 -3.13972 D69 3.13638 0.00000 0.00001 -0.00001 -0.00001 3.13637 D70 -0.00228 0.00000 0.00000 0.00001 0.00001 -0.00227 D71 0.00067 0.00000 0.00000 0.00000 0.00000 0.00066 D72 -3.13940 0.00000 -0.00002 0.00003 0.00001 -3.13938 D73 3.13932 0.00000 0.00001 -0.00003 -0.00002 3.13931 D74 -0.00074 0.00000 -0.00001 0.00001 0.00000 -0.00074 D75 0.00019 0.00000 -0.00001 0.00001 0.00000 0.00019 D76 -3.13954 0.00000 -0.00002 0.00003 0.00001 -3.13953 D77 3.14025 0.00000 0.00001 -0.00003 -0.00001 3.14024 D78 0.00052 0.00000 0.00000 -0.00001 0.00000 0.00052 D79 -0.00068 0.00000 -0.00001 0.00002 0.00001 -0.00066 D80 -3.13915 0.00000 0.00000 0.00002 0.00002 -3.13913 D81 3.13905 0.00000 0.00000 0.00000 0.00000 3.13906 D82 0.00058 0.00000 0.00001 0.00000 0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001593 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-7.430662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.338 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5069 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1013 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5446 -DE/DX = 0.0 ! ! R8 R(3,9) 1.924 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0958 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0973 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8957 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8932 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8963 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0962 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0959 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4069 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0886 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3967 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.2659 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.6746 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0577 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.8989 -DE/DX = 0.0 ! ! A5 A(1,2,34) 118.005 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.9939 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.1357 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.4204 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 110.9291 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 108.8669 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 104.5887 -DE/DX = 0.0006 ! ! A12 A(5,3,9) 112.5629 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.7868 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5417 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2818 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1865 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.201 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6628 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.457 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9213 -DE/DX = 0.0 ! ! A21 A(3,9,18) 109.0231 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4648 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6711 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2817 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.053 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.6437 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5502 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3678 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6237 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3747 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1507 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8018 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7328 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5395 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1218 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.315 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.672 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1215 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.203 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6245 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8466 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5285 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9782 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9522 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0694 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.595 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1859 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2191 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.032 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0742 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8936 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5674 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7729 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6595 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5205 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.2791 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5151 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4827 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9026 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.912 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.2642 -DE/DX = 0.0005 ! ! D2 D(29,1,2,34) 2.0988 -DE/DX = -0.0005 ! ! D3 D(33,1,2,3) -2.2323 -DE/DX = 0.0005 ! ! D4 D(33,1,2,34) -178.3977 -DE/DX = -0.0005 ! ! D5 D(2,1,29,30) 119.9459 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.3114 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.7601 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.5693 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1735 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7247 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 9.9999 -DE/DX = -0.0018 ! ! D12 D(1,2,3,5) -109.6053 -DE/DX = -0.0009 ! ! D13 D(1,2,3,9) 124.1441 -DE/DX = -0.0009 ! ! D14 D(34,2,3,4) -173.7667 -DE/DX = -0.0009 ! ! D15 D(34,2,3,5) 66.6282 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -59.6225 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.7621 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) -179.6568 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -59.4028 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -59.4087 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 61.1725 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) -178.5735 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -174.8909 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.3098 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 65.9442 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 62.0368 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -58.218 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -177.3896 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) 178.3896 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 58.1349 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -61.0368 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -63.5772 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 176.168 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 56.9964 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 177.877 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.9911 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.139 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -62.1947 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 56.9371 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.0673 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 57.6915 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 176.8233 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -63.0465 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.9672 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.8486 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.7658 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.1022 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.2864 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.0992 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.0225 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.1617 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.7761 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 71.939 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -107.3587 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -167.0062 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 13.6961 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -47.0081 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 133.6942 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2982 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.9425 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.033 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7262 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3377 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8431 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0168 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8361 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.061 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8931 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7013 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1308 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0381 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8743 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.87 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0424 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0107 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8823 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9231 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0301 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0387 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8599 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8545 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00596646 RMS(Int)= 0.00512585 Iteration 2 RMS(Cart)= 0.00014240 RMS(Int)= 0.00512569 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00512569 Iteration 1 RMS(Cart)= 0.00360295 RMS(Int)= 0.00311216 Iteration 2 RMS(Cart)= 0.00218221 RMS(Int)= 0.00346335 Iteration 3 RMS(Cart)= 0.00132334 RMS(Int)= 0.00395621 Iteration 4 RMS(Cart)= 0.00080299 RMS(Int)= 0.00432474 Iteration 5 RMS(Cart)= 0.00048740 RMS(Int)= 0.00456762 Iteration 6 RMS(Cart)= 0.00029590 RMS(Int)= 0.00472098 Iteration 7 RMS(Cart)= 0.00017965 RMS(Int)= 0.00481605 Iteration 8 RMS(Cart)= 0.00010908 RMS(Int)= 0.00487445 Iteration 9 RMS(Cart)= 0.00006624 RMS(Int)= 0.00491015 Iteration 10 RMS(Cart)= 0.00004022 RMS(Int)= 0.00493191 Iteration 11 RMS(Cart)= 0.00002442 RMS(Int)= 0.00494516 Iteration 12 RMS(Cart)= 0.00001483 RMS(Int)= 0.00495322 Iteration 13 RMS(Cart)= 0.00000901 RMS(Int)= 0.00495811 Iteration 14 RMS(Cart)= 0.00000547 RMS(Int)= 0.00496109 Iteration 15 RMS(Cart)= 0.00000332 RMS(Int)= 0.00496289 Iteration 16 RMS(Cart)= 0.00000202 RMS(Int)= 0.00496399 Iteration 17 RMS(Cart)= 0.00000122 RMS(Int)= 0.00496466 Iteration 18 RMS(Cart)= 0.00000074 RMS(Int)= 0.00496506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038660 -0.111693 0.003392 2 6 0 -0.030052 0.098525 1.323070 3 6 0 1.128510 0.051514 2.285483 4 1 0 2.060804 0.086492 1.700173 5 6 0 1.091295 -1.212545 3.172354 6 1 0 1.141308 -2.120235 2.558617 7 1 0 1.927371 -1.231949 3.880503 8 1 0 0.161804 -1.264348 3.753156 9 14 0 1.209057 1.675615 3.313793 10 6 0 -0.356070 1.872383 4.365166 11 1 0 -0.304320 2.776559 4.983163 12 1 0 -1.242279 1.963152 3.725877 13 1 0 -0.521922 1.021143 5.035648 14 6 0 1.362531 3.144920 2.129803 15 1 0 1.374785 4.094520 2.677387 16 1 0 2.282492 3.094448 1.535225 17 1 0 0.521224 3.167079 1.427805 18 6 0 2.732554 1.618340 4.441414 19 6 0 4.028388 1.750529 3.905614 20 6 0 5.163634 1.696864 4.714889 21 6 0 5.030432 1.509340 6.092259 22 6 0 3.758383 1.375907 6.649665 23 6 0 2.627571 1.429889 5.831667 24 1 0 1.646841 1.325634 6.289980 25 1 0 3.645531 1.231519 7.721440 26 1 0 5.912579 1.469060 6.726242 27 1 0 6.151155 1.803879 4.272615 28 1 0 4.159345 1.902526 2.835618 29 6 0 -1.134627 -0.124727 -0.935294 30 1 0 -1.038224 0.646888 -1.711801 31 1 0 -1.214790 -1.086816 -1.460032 32 1 0 -2.076706 0.048541 -0.403390 33 1 0 1.017664 -0.282162 -0.449929 34 1 0 -1.021055 0.219840 1.769840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338082 0.000000 3 C 2.534236 1.506889 0.000000 4 H 2.647152 2.124625 1.101356 0.000000 5 C 3.515997 2.529065 1.544593 2.189694 0.000000 6 H 3.432091 2.796704 2.188894 2.540087 1.096848 7 H 4.455804 3.484555 2.197622 2.551456 1.095844 8 H 3.924858 2.792768 2.195467 3.105754 1.097255 9 Si 3.939930 2.825877 1.923958 2.419618 2.894018 10 C 4.808061 3.536554 3.137614 4.016575 3.610325 11 H 5.766954 4.543498 4.093452 4.858836 4.597795 12 H 4.450021 3.274112 3.368937 4.305309 3.979573 13 H 5.188562 3.856994 3.350748 4.320815 3.326214 14 C 4.108502 3.445378 3.106150 3.166409 4.488651 15 H 5.160204 4.446990 4.069415 4.182087 5.337630 16 H 4.202456 3.790570 3.339762 3.020621 4.759131 17 H 3.607238 3.119439 3.288032 3.454635 4.748635 18 C 5.472305 4.434625 3.110617 3.211262 3.509723 19 C 5.883293 5.086215 3.731055 3.391809 4.236035 20 C 7.192665 6.405739 4.989129 4.616206 5.237176 21 C 8.038647 7.095356 5.642854 5.489409 5.608147 22 C 7.760299 6.660073 5.264631 5.389048 5.089710 23 C 6.561077 5.400273 4.089318 4.381231 4.051488 24 H 6.646303 5.384047 4.234152 4.772123 4.058396 25 H 8.624500 7.465435 6.105525 6.330726 5.761229 26 H 9.066335 8.147853 6.679603 6.481438 6.562463 27 H 7.697940 7.058001 5.678595 5.128142 5.992627 28 H 5.390605 4.805545 3.593724 2.998514 4.385201 29 C 1.502633 2.523913 3.940337 4.147419 4.796962 30 H 2.162640 3.244619 4.585574 4.643231 5.643342 31 H 2.159540 3.248737 4.562427 4.700327 5.176179 32 H 2.160074 2.678050 4.183713 4.641703 4.940901 33 H 1.092249 2.094315 2.757918 2.418055 3.740584 34 H 2.086444 1.093804 2.216946 3.085529 2.912180 6 7 8 9 10 6 H 0.000000 7 H 1.776043 0.000000 8 H 1.766039 1.770449 0.000000 9 Si 3.870834 3.048124 3.151691 0.000000 10 C 4.631064 3.884054 3.237565 1.895713 0.000000 11 H 5.652154 4.718520 4.249602 2.507824 1.096418 12 H 4.870116 4.503249 3.519794 2.502306 1.096492 13 H 4.332467 3.522757 2.708456 2.527728 1.096204 14 C 5.287218 4.747734 4.849605 1.893210 3.093508 15 H 6.220273 5.488543 5.598755 2.506707 3.283649 16 H 5.435305 4.933978 5.330631 2.515681 4.057588 17 H 5.442327 5.229189 5.017368 2.500905 3.327758 18 C 4.478162 3.014480 3.923308 1.896274 3.099992 19 C 5.013227 3.648298 4.905425 2.881752 4.410160 20 C 5.949693 4.443820 5.891689 4.195498 5.533556 21 C 6.386371 4.694201 6.071926 4.727625 5.668251 22 C 5.984043 4.221585 5.319407 4.209149 4.732246 23 C 5.052249 3.373826 4.202276 2.900389 3.353885 24 H 5.104179 3.524983 3.917756 3.028503 2.831165 25 H 6.645308 4.875812 5.840631 5.055787 5.261948 26 H 7.281289 5.592457 7.027245 5.814689 6.710687 27 H 6.590526 5.216355 6.749531 5.035884 6.508244 28 H 5.036654 3.987283 5.181824 2.997389 4.767536 29 C 4.622699 5.813232 4.996102 5.175792 5.717471 30 H 5.535684 6.602927 5.912584 5.600459 6.236722 31 H 4.771655 6.198028 5.394800 6.024572 6.589931 32 H 4.881873 6.002001 4.900151 5.221211 5.387588 33 H 3.527769 4.525738 4.400354 4.246778 5.451087 34 H 3.282367 3.905867 2.745089 3.078387 3.147828 11 12 13 14 15 11 H 0.000000 12 H 1.766966 0.000000 13 H 1.769630 1.766860 0.000000 14 C 3.325018 3.275525 4.062700 0.000000 15 H 3.142136 3.534273 4.313298 1.096238 0.000000 16 H 4.322143 4.301488 4.941285 1.096539 1.768787 17 H 3.670776 3.136960 4.325474 1.095942 1.774871 18 C 3.295081 4.053416 3.361752 3.090462 3.329683 19 C 4.581070 5.278015 4.744924 3.493512 3.747592 20 C 5.579984 6.487278 5.734547 4.819535 4.924992 21 C 5.594240 6.719570 5.673042 5.641780 5.631010 22 C 4.609187 5.822372 4.588237 5.412825 5.371349 23 C 3.336085 4.437845 3.274146 4.271471 4.314999 24 H 2.760431 3.915107 2.523806 4.549473 4.559777 25 H 5.048428 6.355352 4.962399 6.335582 6.228606 26 H 6.587694 7.774209 6.667949 6.681221 6.624036 27 H 6.566897 7.415333 6.762016 5.414883 5.532224 28 H 5.029929 5.474831 5.247021 3.140682 3.547344 29 C 6.643418 5.108556 6.110694 5.130420 6.095134 30 H 7.063756 5.598440 6.777515 5.173172 6.080604 31 H 7.567654 6.016371 6.864213 6.118586 7.118313 32 H 6.292725 4.627401 5.739899 5.275697 6.146048 33 H 6.373532 5.252250 5.844698 4.303352 5.391009 34 H 4.168449 2.629479 3.399518 3.790402 4.645087 16 17 18 19 20 16 H 0.000000 17 H 1.766035 0.000000 18 C 3.290498 4.046036 0.000000 19 C 3.236204 4.521764 1.408454 0.000000 20 C 4.512702 5.875237 2.447673 1.395202 0.000000 21 C 5.552504 6.696132 2.831505 2.417371 1.396445 22 C 5.593669 6.399634 2.446932 2.782636 2.412696 23 C 4.620525 5.181556 1.406890 2.403077 2.783897 24 H 5.112772 5.319649 2.163711 3.396690 3.871247 25 H 6.602850 7.288177 3.426621 3.869945 3.400078 26 H 6.539578 7.747478 3.918583 3.403725 2.158323 27 H 4.911764 6.453478 3.427791 2.154919 1.087316 28 H 2.575709 4.100848 2.166812 1.088644 2.140690 29 C 5.305022 4.377450 6.848530 7.321728 8.655105 30 H 5.249846 4.317449 7.281795 7.644863 8.992654 31 H 6.219768 5.426691 7.597793 8.020698 9.303914 32 H 5.660245 4.452841 7.004668 7.663971 9.018661 33 H 4.116081 3.958485 5.520688 5.671600 6.912377 34 H 4.385411 3.343924 4.814840 5.692224 7.007516 21 22 23 24 25 21 C 0.000000 22 C 1.395212 0.000000 23 C 2.418256 1.396699 0.000000 24 H 3.394338 2.142548 1.087544 0.000000 25 H 2.156239 1.087329 2.155651 2.460223 0.000000 26 H 1.087079 2.157569 3.404861 4.290387 2.487238 27 H 2.157285 3.399836 3.871195 4.958561 4.301179 28 H 3.393981 3.871054 3.397945 4.310232 4.958378 29 C 9.490239 9.150140 7.897008 7.876845 9.981401 30 H 9.923496 9.667111 8.423483 8.467512 10.548241 31 H 10.138044 9.826732 8.617797 8.606482 10.644098 32 H 9.738522 9.249635 7.931852 7.765112 10.007811 33 H 7.881119 7.788773 6.706816 6.957532 8.715974 34 H 7.547623 6.927641 5.592418 5.363964 7.630338 26 27 28 29 30 26 H 0.000000 27 H 2.487832 0.000000 28 H 4.289369 2.458048 0.000000 29 C 10.531022 9.161030 6.808500 0.000000 30 H 10.963130 9.425447 7.019285 1.098930 0.000000 31 H 11.151098 9.771208 7.501340 1.098814 1.760765 32 H 10.801769 9.625172 7.267514 1.095653 1.774374 33 H 8.861401 7.280572 5.043594 2.211950 2.584981 34 H 8.614044 7.759746 5.550122 2.729354 3.507775 31 32 33 34 31 H 0.000000 32 H 1.774382 0.000000 33 H 2.579074 3.112339 0.000000 34 H 3.489550 2.422121 3.055446 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001195 0.2943063 0.2903373 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.6508731868 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000783 0.003367 -0.000761 Rot= 1.000000 -0.000250 -0.000021 -0.000073 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942546591 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537136 0.002683277 -0.000578898 2 6 -0.001174261 -0.008054939 0.000742776 3 6 -0.000226618 0.009255973 0.000682211 4 1 0.000251617 -0.005887560 0.000038286 5 6 0.001033091 0.000199160 -0.001710289 6 1 -0.000022283 -0.000124369 0.000033156 7 1 0.000008392 0.000057860 -0.000060037 8 1 0.000009352 0.000329100 -0.000260983 9 14 -0.000689658 -0.000177094 0.001018974 10 6 0.000051503 0.000285730 0.000139165 11 1 -0.000094410 0.000008414 0.000056948 12 1 -0.000000289 0.000004887 0.000006832 13 1 0.000023925 -0.000011294 -0.000001443 14 6 0.000034252 -0.000084993 -0.000095720 15 1 0.000019102 -0.000037999 0.000024868 16 1 0.000012255 0.000044411 -0.000031480 17 1 0.000014310 0.000014551 0.000002357 18 6 0.000021451 0.000083223 -0.000018898 19 6 0.000003332 -0.000018918 0.000047314 20 6 0.000016432 -0.000016580 -0.000004115 21 6 0.000006689 -0.000004787 -0.000002009 22 6 -0.000002045 -0.000013968 -0.000005191 23 6 0.000012523 -0.000016472 0.000008899 24 1 -0.000004966 0.000008381 -0.000002882 25 1 0.000001533 -0.000006581 0.000002497 26 1 0.000002043 -0.000006395 -0.000000254 27 1 0.000004839 -0.000007339 0.000001888 28 1 0.000020011 0.000012684 -0.000003901 29 6 0.000001746 0.000313944 -0.000055786 30 1 -0.000058905 -0.000026336 -0.000015612 31 1 0.000081784 0.000023674 0.000059245 32 1 0.000022836 0.000001147 -0.000007041 33 1 0.000010200 0.000187809 -0.000025342 34 1 0.000073080 0.000981398 0.000014463 ------------------------------------------------------------------- Cartesian Forces: Max 0.009255973 RMS 0.001409377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003662841 RMS 0.000507501 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 4 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00074 0.00102 0.00188 0.00208 0.00247 Eigenvalues --- 0.00257 0.01231 0.01502 0.01887 0.01987 Eigenvalues --- 0.02073 0.02090 0.02132 0.02142 0.02145 Eigenvalues --- 0.02146 0.02156 0.02850 0.03307 0.03602 Eigenvalues --- 0.04668 0.04971 0.05034 0.05447 0.05485 Eigenvalues --- 0.05609 0.05748 0.05804 0.05852 0.05909 Eigenvalues --- 0.07151 0.07189 0.12217 0.14013 0.14431 Eigenvalues --- 0.15628 0.15777 0.15884 0.15968 0.15980 Eigenvalues --- 0.15989 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16018 0.16021 0.16099 0.16132 Eigenvalues --- 0.16339 0.16671 0.16949 0.17629 0.18153 Eigenvalues --- 0.18499 0.19092 0.19831 0.19968 0.20247 Eigenvalues --- 0.21942 0.22001 0.22042 0.23486 0.24001 Eigenvalues --- 0.28049 0.31983 0.33541 0.33851 0.33865 Eigenvalues --- 0.34007 0.34054 0.34074 0.34091 0.34095 Eigenvalues --- 0.34122 0.34142 0.34241 0.34254 0.34464 Eigenvalues --- 0.34531 0.34905 0.34974 0.35124 0.35125 Eigenvalues --- 0.35152 0.35153 0.35719 0.41351 0.41448 Eigenvalues --- 0.44749 0.45539 0.46271 0.46367 0.58028 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.01351150D-04 EMin= 7.38272669D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02315384 RMS(Int)= 0.00028888 Iteration 2 RMS(Cart)= 0.00037281 RMS(Int)= 0.00004775 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004775 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52861 0.00014 0.00000 -0.00029 -0.00029 2.52831 R2 2.83956 -0.00003 0.00000 -0.00009 -0.00009 2.83948 R3 2.06405 -0.00001 0.00000 0.00000 0.00000 2.06405 R4 2.84761 0.00017 0.00000 0.00178 0.00178 2.84939 R5 2.06699 0.00005 0.00000 0.00011 0.00011 2.06710 R6 2.08126 0.00001 0.00000 0.00019 0.00019 2.08145 R7 2.91886 -0.00154 0.00000 -0.00043 -0.00043 2.91843 R8 3.63575 0.00066 0.00000 -0.00090 -0.00090 3.63485 R9 2.07274 0.00008 0.00000 -0.00001 -0.00001 2.07273 R10 2.07085 -0.00003 0.00000 0.00024 0.00024 2.07109 R11 2.07351 -0.00016 0.00000 0.00005 0.00005 2.07356 R12 3.58238 0.00016 0.00000 0.00009 0.00009 3.58247 R13 3.57765 0.00002 0.00000 0.00046 0.00046 3.57811 R14 3.58344 0.00007 0.00000 -0.00008 -0.00008 3.58336 R15 2.07193 0.00003 0.00000 -0.00005 -0.00005 2.07188 R16 2.07207 0.00000 0.00000 0.00014 0.00014 2.07221 R17 2.07153 0.00001 0.00000 0.00001 0.00001 2.07153 R18 2.07159 -0.00002 0.00000 -0.00002 -0.00002 2.07157 R19 2.07216 0.00002 0.00000 -0.00003 -0.00003 2.07213 R20 2.07103 -0.00001 0.00000 0.00021 0.00021 2.07124 R21 2.66159 0.00003 0.00000 0.00008 0.00008 2.66167 R22 2.65864 0.00001 0.00000 -0.00011 -0.00011 2.65853 R23 2.63655 0.00001 0.00000 -0.00004 -0.00004 2.63651 R24 2.05724 0.00001 0.00000 0.00003 0.00003 2.05727 R25 2.63890 -0.00001 0.00000 0.00006 0.00006 2.63896 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63657 0.00000 0.00000 -0.00005 -0.00005 2.63652 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63938 0.00001 0.00000 0.00003 0.00003 2.63941 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05516 0.00000 0.00000 0.00002 0.00002 2.05518 R32 2.07668 -0.00002 0.00000 -0.00006 -0.00006 2.07661 R33 2.07646 -0.00005 0.00000 -0.00015 -0.00015 2.07631 R34 2.07048 -0.00002 0.00000 -0.00005 -0.00005 2.07044 A1 2.18630 -0.00001 0.00000 0.00005 0.00004 2.18634 A2 2.07131 0.00000 0.00000 -0.00030 -0.00030 2.07101 A3 2.02555 0.00000 0.00000 0.00023 0.00023 2.02578 A4 2.19630 0.00001 0.00000 -0.00130 -0.00138 2.19492 A5 2.05645 0.00024 0.00000 0.00158 0.00149 2.05794 A6 2.02547 -0.00009 0.00000 0.00201 0.00192 2.02739 A7 1.88642 0.00028 0.00000 0.00090 0.00038 1.88680 A8 1.95381 -0.00075 0.00000 -0.00876 -0.00883 1.94498 A9 1.92539 0.00080 0.00000 0.01266 0.01260 1.93799 A10 1.93000 -0.00211 0.00000 -0.02727 -0.02731 1.90269 A11 1.79445 0.00190 0.00000 0.02595 0.02589 1.82034 A12 1.96595 0.00008 0.00000 -0.00104 -0.00094 1.96501 A13 1.93357 0.00026 0.00000 -0.00020 -0.00020 1.93337 A14 1.94674 -0.00003 0.00000 0.00051 0.00051 1.94725 A15 1.94225 -0.00058 0.00000 -0.00013 -0.00013 1.94212 A16 1.88825 -0.00003 0.00000 0.00003 0.00003 1.88827 A17 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0.00000 0.00012 0.00012 2.07112 A55 1.94639 0.00013 0.00000 0.00004 0.00004 1.94643 A56 1.94215 -0.00016 0.00000 -0.00019 -0.00019 1.94196 A57 1.94629 0.00000 0.00000 -0.00010 -0.00010 1.94619 A58 1.85849 0.00001 0.00000 0.00003 0.00003 1.85852 A59 1.88328 -0.00003 0.00000 0.00025 0.00025 1.88353 A60 1.88344 0.00005 0.00000 -0.00001 -0.00001 1.88343 D1 3.08903 0.00099 0.00000 0.01030 0.01030 3.09933 D2 0.05887 -0.00079 0.00000 -0.01548 -0.01548 0.04339 D3 -0.06122 0.00083 0.00000 0.00716 0.00715 -0.05407 D4 -3.09138 -0.00095 0.00000 -0.01863 -0.01863 -3.11000 D5 2.09364 -0.00006 0.00000 -0.00283 -0.00283 2.09081 D6 -2.11710 -0.00007 0.00000 -0.00289 -0.00289 -2.11999 D7 -0.01309 -0.00011 0.00000 -0.00311 -0.00311 -0.01620 D8 -1.03950 0.00010 0.00000 0.00025 0.00025 -1.03925 D9 1.03295 0.00009 0.00000 0.00018 0.00018 1.03313 D10 3.13696 0.00004 0.00000 -0.00003 -0.00003 3.13692 D11 0.26179 -0.00366 0.00000 0.00000 0.00000 0.26179 D12 -1.86790 -0.00073 0.00000 0.03912 0.03912 -1.82878 D13 2.21128 -0.00088 0.00000 0.03733 0.03736 2.24863 D14 -2.98949 -0.00189 0.00000 0.02536 0.02536 -2.96413 D15 1.16400 0.00104 0.00000 0.06448 0.06448 1.22848 D16 -1.04001 0.00089 0.00000 0.06270 0.06272 -0.97729 D17 1.05314 -0.00077 0.00000 -0.00985 -0.00977 1.04338 D18 -3.12550 -0.00065 0.00000 -0.00960 -0.00952 -3.13502 D19 -1.02669 -0.00073 0.00000 -0.00907 -0.00899 -1.03568 D20 -1.05141 0.00084 0.00000 0.01373 0.01364 -1.03777 D21 1.05314 0.00096 0.00000 0.01398 0.01388 1.06702 D22 -3.13124 0.00088 0.00000 0.01451 0.01442 -3.11682 D23 -3.04830 -0.00024 0.00000 -0.00066 -0.00065 -3.04895 D24 -0.94375 -0.00012 0.00000 -0.00042 -0.00041 -0.94416 D25 1.15506 -0.00020 0.00000 0.00012 0.00013 1.15518 D26 1.09158 -0.00065 0.00000 0.00344 0.00336 1.09494 D27 -1.00723 -0.00068 0.00000 0.00312 0.00305 -1.00418 D28 -3.08717 -0.00063 0.00000 0.00406 0.00398 -3.08318 D29 3.09987 0.00099 0.00000 0.02320 0.02329 3.12316 D30 1.00106 0.00096 0.00000 0.02289 0.02297 1.02403 D31 -1.07887 0.00101 0.00000 0.02382 0.02391 -1.05497 D32 -1.10560 -0.00034 0.00000 0.00590 0.00589 -1.09971 D33 3.07878 -0.00036 0.00000 0.00559 0.00558 3.08435 D34 0.99884 -0.00031 0.00000 0.00652 0.00651 1.00535 D35 3.10532 0.00005 0.00000 0.00291 0.00291 3.10823 D36 -1.09864 0.00007 0.00000 0.00295 0.00295 -1.09569 D37 0.99801 0.00004 0.00000 0.00283 0.00283 1.00083 D38 -1.08474 -0.00003 0.00000 0.00268 0.00268 -1.08207 D39 0.99448 -0.00001 0.00000 0.00272 0.00272 0.99720 D40 3.09113 -0.00004 0.00000 0.00260 0.00260 3.09373 D41 1.00766 -0.00003 0.00000 0.00279 0.00279 1.01045 D42 3.08688 0.00000 0.00000 0.00283 0.00283 3.08972 D43 -1.09965 -0.00004 0.00000 0.00271 0.00271 -1.09695 D44 3.10563 0.00012 0.00000 0.00365 0.00365 3.10928 D45 -1.07999 0.00011 0.00000 0.00378 0.00378 -1.07622 D46 1.00773 0.00013 0.00000 0.00337 0.00337 1.01110 D47 0.99617 -0.00011 0.00000 0.00214 0.00214 0.99831 D48 3.09374 -0.00012 0.00000 0.00226 0.00226 3.09600 D49 -1.10173 -0.00010 0.00000 0.00186 0.00186 -1.09987 D50 -1.10042 0.00000 0.00000 0.00210 0.00210 -1.09832 D51 0.99714 -0.00001 0.00000 0.00223 0.00223 0.99937 D52 3.08486 0.00001 0.00000 0.00182 0.00182 3.08668 D53 1.25587 -0.00017 0.00000 -0.01216 -0.01216 1.24371 D54 -1.87345 -0.00016 0.00000 -0.01298 -0.01298 -1.88642 D55 -2.91451 0.00011 0.00000 -0.01043 -0.01043 -2.92495 D56 0.23936 0.00012 0.00000 -0.01125 -0.01125 0.22810 D57 -0.82016 0.00005 0.00000 -0.01048 -0.01048 -0.83064 D58 2.33371 0.00006 0.00000 -0.01130 -0.01130 2.32241 D59 -3.12930 0.00002 0.00000 -0.00061 -0.00061 -3.12991 D60 0.01649 0.00002 0.00000 -0.00097 -0.00097 0.01552 D61 0.00060 0.00000 0.00000 0.00017 0.00017 0.00078 D62 -3.13679 0.00000 0.00000 -0.00018 -0.00018 -3.13698 D63 3.12998 -0.00002 0.00000 0.00070 0.00070 3.13068 D64 -0.01477 -0.00002 0.00000 0.00079 0.00079 -0.01397 D65 0.00027 0.00000 0.00000 -0.00009 -0.00009 0.00017 D66 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D67 -0.00108 0.00000 0.00000 -0.00015 -0.00015 -0.00122 D68 -3.13972 0.00000 0.00000 -0.00028 -0.00028 -3.14000 D69 3.13637 0.00000 0.00000 0.00021 0.00021 3.13658 D70 -0.00227 0.00000 0.00000 0.00008 0.00008 -0.00220 D71 0.00066 0.00000 0.00000 0.00003 0.00003 0.00069 D72 -3.13938 0.00000 0.00000 0.00005 0.00005 -3.13933 D73 3.13931 0.00000 0.00000 0.00016 0.00016 3.13947 D74 -0.00074 0.00000 0.00000 0.00018 0.00018 -0.00056 D75 0.00019 0.00000 0.00000 0.00005 0.00005 0.00024 D76 -3.13953 0.00000 0.00000 -0.00003 -0.00003 -3.13955 D77 3.14024 0.00000 0.00000 0.00003 0.00003 3.14026 D78 0.00052 0.00000 0.00000 -0.00005 -0.00005 0.00047 D79 -0.00066 0.00000 0.00000 -0.00002 -0.00002 -0.00068 D80 -3.13913 0.00000 0.00000 -0.00011 -0.00011 -3.13924 D81 3.13906 0.00000 0.00000 0.00006 0.00006 3.13911 D82 0.00059 0.00000 0.00000 -0.00003 -0.00003 0.00055 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.115374 0.001800 NO RMS Displacement 0.023155 0.001200 NO Predicted change in Energy=-1.532314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042998 -0.139117 -0.000506 2 6 0 -0.029864 0.108433 1.312299 3 6 0 1.124631 0.070920 2.281468 4 1 0 2.060045 0.076256 1.699935 5 6 0 1.084483 -1.199726 3.158341 6 1 0 1.134550 -2.102569 2.537515 7 1 0 1.919091 -1.225922 3.868202 8 1 0 0.153523 -1.255241 3.736495 9 14 0 1.204026 1.685599 3.323721 10 6 0 -0.357568 1.872194 4.382265 11 1 0 -0.306028 2.772903 5.005274 12 1 0 -1.246873 1.964228 3.747340 13 1 0 -0.518202 1.016464 5.048291 14 6 0 1.351354 3.164671 2.150773 15 1 0 1.366637 4.109918 2.705741 16 1 0 2.268184 3.118488 1.551061 17 1 0 0.506652 3.193010 1.452911 18 6 0 2.731615 1.621033 4.445325 19 6 0 4.025778 1.746501 3.903787 20 6 0 5.164180 1.688177 4.708253 21 6 0 5.035972 1.502796 6.086420 22 6 0 3.765726 1.376139 6.649426 23 6 0 2.631706 1.434657 5.836172 24 1 0 1.652378 1.335569 6.298641 25 1 0 3.656772 1.233443 7.721828 26 1 0 5.920627 1.458953 6.716662 27 1 0 6.150325 1.789768 4.261650 28 1 0 4.152991 1.896503 2.833040 29 6 0 -1.123491 -0.148974 -0.947591 30 1 0 -1.003976 0.600615 -1.742200 31 1 0 -1.221633 -1.121770 -1.448847 32 1 0 -2.065109 0.058531 -0.427306 33 1 0 1.021211 -0.342714 -0.441700 34 1 0 -1.018835 0.280893 1.746726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337926 0.000000 3 C 2.534058 1.507831 0.000000 4 H 2.646954 2.125799 1.101457 0.000000 5 C 3.491117 2.522087 1.544365 2.169516 0.000000 6 H 3.389421 2.783082 2.188542 2.511048 1.096840 7 H 4.434836 3.480168 2.197883 2.533163 1.095974 8 H 3.901682 2.787466 2.195190 3.091162 1.097283 9 Si 3.965861 2.838266 1.923482 2.441195 2.892532 10 C 4.838853 3.555690 3.139243 4.033006 3.607519 11 H 5.801682 4.562207 4.094706 4.878061 4.596354 12 H 4.487112 3.294618 3.370078 4.323426 3.974009 13 H 5.209670 3.875646 3.353843 4.329300 3.324456 14 C 4.153891 3.457079 3.104800 3.200595 4.487135 15 H 5.208655 4.461364 4.068424 4.214604 5.336364 16 H 4.239198 3.794531 3.335998 3.052976 4.757255 17 H 3.664760 3.134045 3.288746 3.491162 4.747475 18 C 5.485636 4.441799 3.109264 3.220948 3.510848 19 C 5.887410 5.084025 3.722384 3.392755 4.229322 20 C 7.192907 6.403607 4.982244 4.613449 5.233177 21 C 8.042160 7.099238 5.641500 5.489299 5.611732 22 C 7.770218 6.670720 5.268590 5.394117 5.100178 23 C 6.576091 5.413710 4.094750 4.390957 4.062592 24 H 6.666637 5.403647 4.244470 4.785410 4.075746 25 H 8.635839 7.479238 6.112341 6.336545 5.776019 26 H 9.067563 8.151036 6.678260 6.479467 6.566469 27 H 7.693244 7.051262 5.668611 5.121415 5.984741 28 H 5.391175 4.796470 3.578819 2.996272 4.371293 29 C 1.502586 2.523763 3.940714 4.146689 4.778903 30 H 2.162604 3.243625 4.582734 4.638047 5.623006 31 H 2.159304 3.249252 4.565382 4.703138 5.152712 32 H 2.159940 2.677861 4.184741 4.641376 4.935586 33 H 1.092247 2.093992 2.756344 2.416881 3.701185 34 H 2.087275 1.093861 2.219118 3.086028 2.934082 6 7 8 9 10 6 H 0.000000 7 H 1.776160 0.000000 8 H 1.765766 1.770716 0.000000 9 Si 3.869517 3.047085 3.149997 0.000000 10 C 4.629067 3.878886 3.234051 1.895761 0.000000 11 H 5.651135 4.715367 4.248168 2.508010 1.096391 12 H 4.865562 4.496108 3.510870 2.502796 1.096568 13 H 4.331738 3.515864 2.707890 2.527440 1.096207 14 C 5.285868 4.748599 4.846126 1.893454 3.093617 15 H 6.219096 5.488871 5.596341 2.507122 3.284969 16 H 5.433016 4.936082 5.327046 2.515537 4.057529 17 H 5.441855 5.230255 5.012624 2.501709 3.327543 18 C 4.478345 3.016358 3.927079 1.896231 3.100018 19 C 5.004123 3.643445 4.902326 2.881401 4.411175 20 C 5.943044 4.441650 5.891918 4.195206 5.534423 21 C 6.388622 4.699079 6.080067 4.727551 5.668410 22 C 5.994357 4.232728 5.334542 4.209322 4.731559 23 C 5.063061 3.385174 4.217295 2.900630 3.352767 24 H 5.122012 3.541102 3.939981 3.028810 2.828488 25 H 6.660907 4.890648 5.860817 5.056061 5.260762 26 H 7.283972 5.597729 7.036173 5.814615 6.710881 27 H 6.578824 5.210808 6.746072 5.035517 6.509532 28 H 5.019054 3.976356 5.171602 2.996939 4.769259 29 C 4.589253 5.797325 4.979483 5.198759 5.751445 30 H 5.495130 6.584616 5.899162 5.631698 6.288388 31 H 4.733355 6.176245 5.366251 6.045043 6.611527 32 H 4.868094 5.997921 4.897507 5.234959 5.416368 33 H 3.462030 4.490155 4.363817 4.280872 5.484294 34 H 3.308067 3.924610 2.773683 3.066141 3.148901 11 12 13 14 15 11 H 0.000000 12 H 1.766788 0.000000 13 H 1.769731 1.766831 0.000000 14 C 3.323940 3.277327 4.062714 0.000000 15 H 3.142176 3.538268 4.313886 1.096227 0.000000 16 H 4.321758 4.302509 4.940959 1.096524 1.768900 17 H 3.668273 3.138337 4.326019 1.096055 1.774789 18 C 3.296608 4.053804 3.360116 3.090778 3.329244 19 C 4.585992 5.279463 4.742425 3.498115 3.753943 20 C 5.584625 6.488540 5.732040 4.822694 4.929119 21 C 5.596339 6.719996 5.671250 5.641591 5.629395 22 C 4.607968 5.821864 4.587487 5.409798 5.364869 23 C 3.333403 4.437007 3.273768 4.267835 4.307786 24 H 2.752105 3.912799 2.525196 4.543241 4.548361 25 H 5.045135 6.354237 4.962387 6.330975 6.219321 26 H 6.589883 7.774653 6.666167 6.680949 6.622230 27 H 6.572977 7.417107 6.759145 5.419988 5.539640 28 H 5.036818 5.477139 5.244220 3.150064 3.560783 29 C 6.681483 5.150071 6.138015 5.167685 6.138871 30 H 7.122807 5.661581 6.820534 5.222759 6.141595 31 H 7.593582 6.043541 6.876021 6.160447 7.164517 32 H 6.322588 4.661423 5.769985 5.288367 6.164949 33 H 6.413903 5.292848 5.861498 4.373975 5.463664 34 H 4.163693 2.624514 3.419361 3.754627 4.612116 16 17 18 19 20 16 H 0.000000 17 H 1.765838 0.000000 18 C 3.291489 4.046741 0.000000 19 C 3.241420 4.525862 1.408497 0.000000 20 C 4.516685 5.878294 2.447654 1.395179 0.000000 21 C 5.553430 6.696340 2.831472 2.417389 1.396477 22 C 5.592113 6.397370 2.446920 2.782684 2.412715 23 C 4.618399 5.178864 1.406831 2.403081 2.783865 24 H 5.108574 5.314496 2.163567 3.396648 3.871230 25 H 6.599995 7.284399 3.426604 3.869991 3.400103 26 H 6.540476 7.747590 3.918551 3.403734 2.158347 27 H 4.917703 6.458261 3.427796 2.154909 1.087316 28 H 2.586351 4.108707 2.166946 1.088661 2.140637 29 C 5.331326 4.425906 6.861364 7.324184 8.654392 30 H 5.281315 4.383064 7.299408 7.647788 8.990956 31 H 6.257640 5.479461 7.608706 8.025771 9.305068 32 H 5.661688 4.469243 7.013737 7.662018 9.016226 33 H 4.184012 4.044214 5.537580 5.681153 6.914529 34 H 4.346806 3.300585 4.810851 5.678824 6.998626 21 22 23 24 25 21 C 0.000000 22 C 1.395185 0.000000 23 C 2.418215 1.396713 0.000000 24 H 3.394364 2.142647 1.087556 0.000000 25 H 2.156224 1.087327 2.155677 2.460383 0.000000 26 H 1.087080 2.157540 3.404829 4.290445 2.487219 27 H 2.157295 3.399834 3.871163 4.958543 4.301179 28 H 3.393986 3.871118 3.398002 4.310232 4.958441 29 C 9.494453 9.162155 7.913838 7.900455 9.996040 30 H 9.928857 9.683537 8.446629 8.500088 10.568390 31 H 10.140326 9.833378 8.628734 8.621022 10.651157 32 H 9.743710 9.263632 7.948896 7.790308 10.026402 33 H 7.882928 7.795568 6.720447 6.974754 8.722020 34 H 7.548952 6.937439 5.601891 5.382160 7.646600 26 27 28 29 30 26 H 0.000000 27 H 2.487827 0.000000 28 H 4.289348 2.457979 0.000000 29 C 10.533082 9.154415 6.805763 0.000000 30 H 10.965365 9.415111 7.014732 1.098896 0.000000 31 H 11.151123 9.768961 7.505405 1.098736 1.760692 32 H 10.805991 9.616488 7.257601 1.095627 1.774487 33 H 8.859595 7.278515 5.054311 2.212060 2.585064 34 H 8.616509 7.745863 5.526125 2.730400 3.503576 31 32 33 34 31 H 0.000000 32 H 1.774291 0.000000 33 H 2.579074 3.112327 0.000000 34 H 3.495752 2.422922 3.056122 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1949420 0.2941972 0.2894593 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1676079399 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000936 0.003137 0.000915 Rot= 1.000000 -0.000248 -0.000130 -0.000305 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942700985 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532252 0.002705018 -0.000483619 2 6 -0.000931826 -0.004900698 0.000768612 3 6 0.000397264 0.005182116 -0.000129526 4 1 -0.000074176 -0.002972033 -0.000056003 5 6 -0.000033051 -0.000158014 0.000066244 6 1 -0.000005913 0.000031112 -0.000027064 7 1 -0.000000874 0.000052693 -0.000017002 8 1 0.000032032 0.000048661 -0.000035115 9 14 0.000055653 -0.000051102 -0.000022757 10 6 -0.000045775 -0.000059479 -0.000043986 11 1 0.000010621 0.000020499 0.000006637 12 1 0.000007060 -0.000003472 0.000025101 13 1 0.000006693 0.000013635 0.000006041 14 6 -0.000020948 0.000003649 -0.000002330 15 1 0.000002273 0.000016073 -0.000010347 16 1 0.000021466 0.000005543 0.000014409 17 1 0.000007344 0.000001733 0.000027014 18 6 0.000012645 0.000033044 -0.000033766 19 6 -0.000001545 -0.000028891 0.000023533 20 6 0.000006813 -0.000006208 0.000009854 21 6 0.000003704 -0.000001229 -0.000002996 22 6 0.000002871 -0.000003997 -0.000001422 23 6 -0.000040393 -0.000008804 -0.000000750 24 1 0.000013589 -0.000004254 0.000003044 25 1 -0.000000285 -0.000008191 -0.000000129 26 1 0.000002027 -0.000012046 -0.000002521 27 1 0.000000976 -0.000001507 0.000000478 28 1 -0.000006182 0.000001193 -0.000002453 29 6 -0.000014681 0.000056948 -0.000015400 30 1 -0.000003903 -0.000002179 0.000004187 31 1 0.000011560 -0.000006666 0.000002920 32 1 0.000011279 0.000013381 -0.000015809 33 1 -0.000009152 0.000011468 -0.000017674 34 1 0.000050580 0.000032004 -0.000037402 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182116 RMS 0.000823994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304593 RMS 0.000277733 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 4 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.54D-04 DEPred=-1.53D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 6.5956D-01 3.9880D-01 Trust test= 1.01D+00 RLast= 1.33D-01 DXMaxT set to 3.99D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00102 0.00188 0.00209 0.00247 Eigenvalues --- 0.00257 0.01218 0.01502 0.01880 0.01987 Eigenvalues --- 0.02073 0.02090 0.02132 0.02142 0.02145 Eigenvalues --- 0.02146 0.02156 0.02867 0.03287 0.03598 Eigenvalues --- 0.04665 0.04961 0.05024 0.05441 0.05487 Eigenvalues --- 0.05612 0.05748 0.05806 0.05851 0.05912 Eigenvalues --- 0.07151 0.07191 0.12225 0.14014 0.14437 Eigenvalues --- 0.15635 0.15796 0.15889 0.15978 0.15987 Eigenvalues --- 0.15989 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16018 0.16022 0.16098 0.16137 Eigenvalues --- 0.16338 0.16675 0.16977 0.17695 0.18174 Eigenvalues --- 0.18511 0.19089 0.19833 0.19968 0.20246 Eigenvalues --- 0.21939 0.22001 0.22041 0.23485 0.24007 Eigenvalues --- 0.28066 0.31976 0.33539 0.33852 0.33865 Eigenvalues --- 0.34008 0.34054 0.34074 0.34091 0.34096 Eigenvalues --- 0.34122 0.34142 0.34241 0.34254 0.34463 Eigenvalues --- 0.34530 0.34901 0.34970 0.35124 0.35125 Eigenvalues --- 0.35150 0.35153 0.35711 0.41351 0.41448 Eigenvalues --- 0.44749 0.45539 0.46271 0.46367 0.58024 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.38163684D-07 EMin= 7.38093341D-04 Quartic linear search produced a step of 0.02648. Iteration 1 RMS(Cart)= 0.00551896 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52831 0.00003 -0.00001 0.00003 0.00002 2.52833 R2 2.83948 0.00001 0.00000 0.00004 0.00004 2.83951 R3 2.06405 0.00000 0.00000 -0.00001 -0.00001 2.06404 R4 2.84939 0.00007 0.00005 0.00017 0.00022 2.84961 R5 2.06710 -0.00006 0.00000 -0.00015 -0.00015 2.06695 R6 2.08145 -0.00005 0.00001 -0.00012 -0.00012 2.08133 R7 2.91843 0.00002 -0.00001 0.00033 0.00032 2.91874 R8 3.63485 -0.00006 -0.00002 -0.00044 -0.00046 3.63439 R9 2.07273 -0.00001 0.00000 -0.00003 -0.00003 2.07269 R10 2.07109 -0.00001 0.00001 0.00001 0.00002 2.07111 R11 2.07356 -0.00005 0.00000 -0.00013 -0.00013 2.07344 R12 3.58247 0.00001 0.00000 0.00001 0.00002 3.58248 R13 3.57811 0.00000 0.00001 0.00001 0.00003 3.57814 R14 3.58336 -0.00002 0.00000 -0.00011 -0.00011 3.58325 R15 2.07188 0.00002 0.00000 0.00005 0.00005 2.07193 R16 2.07221 -0.00002 0.00000 -0.00003 -0.00003 2.07219 R17 2.07153 -0.00001 0.00000 -0.00004 -0.00004 2.07149 R18 2.07157 0.00001 0.00000 0.00002 0.00002 2.07159 R19 2.07213 0.00001 0.00000 0.00001 0.00001 2.07214 R20 2.07124 -0.00002 0.00001 -0.00005 -0.00004 2.07120 R21 2.66167 -0.00001 0.00000 -0.00003 -0.00003 2.66165 R22 2.65853 0.00000 0.00000 0.00000 0.00000 2.65852 R23 2.63651 0.00000 0.00000 0.00000 -0.00001 2.63650 R24 2.05727 0.00000 0.00000 0.00001 0.00002 2.05729 R25 2.63896 -0.00001 0.00000 -0.00001 -0.00001 2.63895 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63652 0.00001 0.00000 0.00001 0.00001 2.63652 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63941 0.00001 0.00000 0.00002 0.00002 2.63943 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05518 -0.00001 0.00000 -0.00003 -0.00003 2.05515 R32 2.07661 -0.00001 0.00000 -0.00003 -0.00004 2.07658 R33 2.07631 0.00001 0.00000 0.00004 0.00004 2.07635 R34 2.07044 -0.00002 0.00000 -0.00004 -0.00004 2.07039 A1 2.18634 0.00003 0.00000 0.00005 0.00005 2.18639 A2 2.07101 0.00000 -0.00001 0.00007 0.00006 2.07107 A3 2.02578 -0.00003 0.00001 -0.00012 -0.00012 2.02566 A4 2.19492 -0.00004 -0.00004 -0.00038 -0.00041 2.19451 A5 2.05794 0.00010 0.00004 0.00010 0.00013 2.05807 A6 2.02739 0.00002 0.00005 0.00035 0.00039 2.02779 A7 1.88680 0.00001 0.00001 -0.00009 -0.00010 1.88670 A8 1.94498 -0.00024 -0.00023 0.00010 -0.00014 1.94484 A9 1.93799 0.00029 0.00033 0.00044 0.00077 1.93877 A10 1.90269 -0.00080 -0.00072 0.00013 -0.00059 1.90210 A11 1.82034 0.00083 0.00069 0.00001 0.00069 1.82103 A12 1.96501 -0.00005 -0.00002 -0.00058 -0.00060 1.96441 A13 1.93337 -0.00003 -0.00001 -0.00015 -0.00015 1.93321 A14 1.94725 -0.00006 0.00001 -0.00029 -0.00028 1.94697 A15 1.94212 -0.00005 0.00000 -0.00016 -0.00017 1.94195 A16 1.88827 0.00005 0.00000 0.00024 0.00024 1.88851 A17 1.87058 0.00004 -0.00001 0.00026 0.00025 1.87083 A18 1.87928 0.00004 0.00001 0.00014 0.00015 1.87943 A19 1.92963 -0.00004 0.00005 -0.00041 -0.00036 1.92927 A20 1.90000 0.00003 -0.00003 0.00063 0.00060 1.90060 A21 1.90199 0.00001 -0.00002 -0.00033 -0.00035 1.90164 A22 1.91039 0.00001 0.00000 -0.00007 -0.00008 1.91032 A23 1.91417 0.00001 0.00000 0.00012 0.00012 1.91430 A24 1.90745 -0.00002 0.00000 0.00007 0.00007 1.90752 A25 1.93845 -0.00002 0.00001 -0.00020 -0.00020 1.93825 A26 1.93156 0.00003 0.00001 0.00025 0.00026 1.93183 A27 1.96397 0.00000 -0.00001 -0.00002 -0.00003 1.96394 A28 1.87359 0.00000 -0.00001 -0.00003 -0.00004 1.87356 A29 1.87858 0.00000 0.00000 -0.00001 0.00000 1.87857 A30 1.87389 -0.00001 0.00000 0.00000 0.00000 1.87389 A31 1.94018 0.00003 0.00001 0.00005 0.00005 1.94023 A32 1.95084 -0.00001 -0.00001 0.00001 -0.00001 1.95083 A33 1.93334 -0.00001 0.00002 -0.00003 -0.00001 1.93333 A34 1.87710 -0.00001 0.00001 -0.00004 -0.00003 1.87707 A35 1.88681 -0.00001 -0.00001 -0.00008 -0.00009 1.88672 A36 1.87260 0.00002 -0.00001 0.00010 0.00009 1.87269 A37 2.10569 0.00002 -0.00001 -0.00001 -0.00002 2.10566 A38 2.13184 -0.00002 0.00001 0.00000 0.00001 2.13185 A39 2.04560 0.00000 0.00000 0.00001 0.00001 2.04561 A40 2.12269 0.00001 0.00000 0.00003 0.00003 2.12272 A41 2.09185 -0.00001 0.00000 -0.00006 -0.00006 2.09179 A42 2.06864 0.00000 0.00000 0.00003 0.00003 2.06867 A43 2.09403 0.00000 0.00000 -0.00002 -0.00002 2.09401 A44 2.09358 0.00000 0.00000 0.00001 0.00001 2.09358 A45 2.09558 0.00000 0.00000 0.00002 0.00001 2.09559 A46 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A47 2.09763 0.00000 0.00000 -0.00002 -0.00002 2.09760 A48 2.09821 0.00000 0.00000 0.00003 0.00003 2.09824 A49 2.09491 0.00001 0.00000 0.00003 0.00002 2.09494 A50 2.09571 0.00000 0.00000 -0.00001 -0.00001 2.09570 A51 2.09256 0.00000 0.00000 -0.00001 -0.00001 2.09255 A52 2.12179 -0.00001 0.00000 -0.00004 -0.00004 2.12175 A53 2.09027 0.00001 0.00000 0.00005 0.00005 2.09032 A54 2.07112 0.00000 0.00000 -0.00001 -0.00001 2.07111 A55 1.94643 0.00001 0.00000 0.00002 0.00002 1.94645 A56 1.94196 -0.00003 -0.00001 -0.00008 -0.00008 1.94188 A57 1.94619 0.00001 0.00000 0.00005 0.00005 1.94624 A58 1.85852 0.00001 0.00000 0.00000 0.00000 1.85852 A59 1.88353 -0.00001 0.00001 -0.00003 -0.00002 1.88351 A60 1.88343 0.00001 0.00000 0.00004 0.00004 1.88346 D1 3.09933 0.00062 0.00027 0.00097 0.00124 3.10056 D2 0.04339 -0.00057 -0.00041 -0.00006 -0.00047 0.04292 D3 -0.05407 0.00060 0.00019 0.00080 0.00099 -0.05309 D4 -3.11000 -0.00059 -0.00049 -0.00023 -0.00072 -3.11073 D5 2.09081 0.00000 -0.00007 0.00092 0.00084 2.09165 D6 -2.11999 -0.00001 -0.00008 0.00088 0.00080 -2.11920 D7 -0.01620 0.00000 -0.00008 0.00091 0.00082 -0.01538 D8 -1.03925 0.00001 0.00001 0.00108 0.00109 -1.03817 D9 1.03313 0.00001 0.00000 0.00104 0.00104 1.03417 D10 3.13692 0.00001 0.00000 0.00107 0.00107 3.13799 D11 0.26179 -0.00230 0.00000 0.00000 0.00000 0.26179 D12 -1.82878 -0.00118 0.00104 -0.00016 0.00088 -1.82791 D13 2.24863 -0.00115 0.00099 0.00019 0.00118 2.24982 D14 -2.96413 -0.00113 0.00067 0.00100 0.00168 -2.96246 D15 1.22848 -0.00001 0.00171 0.00084 0.00255 1.23103 D16 -0.97729 0.00002 0.00166 0.00120 0.00286 -0.97444 D17 1.04338 -0.00027 -0.00026 0.00046 0.00020 1.04358 D18 -3.13502 -0.00026 -0.00025 0.00046 0.00021 -3.13481 D19 -1.03568 -0.00028 -0.00024 0.00033 0.00010 -1.03558 D20 -1.03777 0.00038 0.00036 0.00043 0.00079 -1.03698 D21 1.06702 0.00039 0.00037 0.00043 0.00080 1.06782 D22 -3.11682 0.00037 0.00038 0.00030 0.00068 -3.11614 D23 -3.04895 -0.00011 -0.00002 0.00067 0.00065 -3.04829 D24 -0.94416 -0.00010 -0.00001 0.00067 0.00066 -0.94350 D25 1.15518 -0.00012 0.00000 0.00055 0.00055 1.15573 D26 1.09494 -0.00024 0.00009 0.00482 0.00491 1.09985 D27 -1.00418 -0.00024 0.00008 0.00477 0.00485 -0.99934 D28 -3.08318 -0.00024 0.00011 0.00451 0.00461 -3.07857 D29 3.12316 0.00037 0.00062 0.00493 0.00555 3.12871 D30 1.02403 0.00037 0.00061 0.00487 0.00548 1.02952 D31 -1.05497 0.00036 0.00063 0.00461 0.00525 -1.04972 D32 -1.09971 -0.00011 0.00016 0.00479 0.00495 -1.09476 D33 3.08435 -0.00011 0.00015 0.00474 0.00489 3.08924 D34 1.00535 -0.00011 0.00017 0.00448 0.00465 1.01001 D35 3.10823 -0.00001 0.00008 0.00340 0.00348 3.11171 D36 -1.09569 0.00000 0.00008 0.00340 0.00348 -1.09221 D37 1.00083 0.00001 0.00007 0.00357 0.00365 1.00448 D38 -1.08207 0.00001 0.00007 0.00388 0.00395 -1.07812 D39 0.99720 0.00001 0.00007 0.00388 0.00395 1.00115 D40 3.09373 0.00002 0.00007 0.00405 0.00412 3.09784 D41 1.01045 0.00000 0.00007 0.00399 0.00407 1.01451 D42 3.08972 0.00000 0.00007 0.00399 0.00407 3.09378 D43 -1.09695 0.00001 0.00007 0.00416 0.00423 -1.09271 D44 3.10928 -0.00002 0.00010 0.00072 0.00082 3.11010 D45 -1.07622 -0.00002 0.00010 0.00071 0.00081 -1.07541 D46 1.01110 -0.00001 0.00009 0.00081 0.00090 1.01200 D47 0.99831 0.00001 0.00006 0.00088 0.00094 0.99925 D48 3.09600 0.00001 0.00006 0.00087 0.00093 3.09693 D49 -1.09987 0.00001 0.00005 0.00097 0.00102 -1.09885 D50 -1.09832 0.00000 0.00006 0.00073 0.00079 -1.09753 D51 0.99937 0.00000 0.00006 0.00072 0.00078 1.00015 D52 3.08668 0.00001 0.00005 0.00083 0.00088 3.08756 D53 1.24371 0.00002 -0.00032 -0.00138 -0.00170 1.24201 D54 -1.88642 0.00003 -0.00034 -0.00111 -0.00145 -1.88788 D55 -2.92495 -0.00002 -0.00028 -0.00201 -0.00229 -2.92723 D56 0.22810 -0.00001 -0.00030 -0.00175 -0.00204 0.22606 D57 -0.83064 -0.00001 -0.00028 -0.00199 -0.00226 -0.83290 D58 2.32241 -0.00001 -0.00030 -0.00172 -0.00202 2.32039 D59 -3.12991 0.00000 -0.00002 0.00001 0.00000 -3.12991 D60 0.01552 0.00001 -0.00003 0.00021 0.00019 0.01571 D61 0.00078 0.00000 0.00000 -0.00024 -0.00024 0.00054 D62 -3.13698 0.00000 0.00000 -0.00004 -0.00005 -3.13702 D63 3.13068 0.00000 0.00002 -0.00012 -0.00010 3.13058 D64 -0.01397 0.00000 0.00002 -0.00007 -0.00005 -0.01402 D65 0.00017 0.00000 0.00000 0.00014 0.00014 0.00031 D66 3.13870 0.00000 0.00000 0.00019 0.00019 3.13889 D67 -0.00122 0.00000 0.00000 0.00022 0.00021 -0.00101 D68 -3.14000 0.00000 -0.00001 0.00017 0.00017 -3.13983 D69 3.13658 0.00000 0.00001 0.00002 0.00003 3.13661 D70 -0.00220 0.00000 0.00000 -0.00002 -0.00002 -0.00222 D71 0.00069 0.00000 0.00000 -0.00008 -0.00008 0.00062 D72 -3.13933 0.00000 0.00000 -0.00020 -0.00019 -3.13952 D73 3.13947 0.00000 0.00000 -0.00004 -0.00003 3.13944 D74 -0.00056 0.00000 0.00000 -0.00015 -0.00015 -0.00071 D75 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D76 -3.13955 0.00000 0.00000 -0.00010 -0.00010 -3.13965 D77 3.14026 0.00000 0.00000 0.00009 0.00009 3.14036 D78 0.00047 0.00000 0.00000 0.00002 0.00001 0.00049 D79 -0.00068 0.00000 0.00000 -0.00001 -0.00001 -0.00069 D80 -3.13924 0.00000 0.00000 -0.00006 -0.00006 -3.13930 D81 3.13911 0.00000 0.00000 0.00007 0.00007 3.13918 D82 0.00055 0.00000 0.00000 0.00002 0.00002 0.00057 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.024261 0.001800 NO RMS Displacement 0.005519 0.001200 NO Predicted change in Energy=-4.962949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047111 -0.140423 -0.001022 2 6 0 -0.029401 0.109317 1.311171 3 6 0 1.122431 0.070865 2.283647 4 1 0 2.059343 0.073421 1.704630 5 6 0 1.077768 -1.199210 3.161426 6 1 0 1.128379 -2.102475 2.541291 7 1 0 1.910300 -1.225835 3.873717 8 1 0 0.145042 -1.252713 3.736787 9 14 0 1.202201 1.685312 3.325777 10 6 0 -0.358040 1.869922 4.386677 11 1 0 -0.307922 2.772477 5.007168 12 1 0 -1.248924 1.957606 3.753379 13 1 0 -0.514736 1.015532 5.055323 14 6 0 1.346490 3.165321 2.153611 15 1 0 1.362705 4.110194 2.709210 16 1 0 2.262025 3.119873 1.551855 17 1 0 0.500213 3.193957 1.457708 18 6 0 2.731520 1.621089 4.444944 19 6 0 4.024851 1.745204 3.901147 20 6 0 5.164559 1.687113 4.703774 21 6 0 5.038528 1.503077 6.082315 22 6 0 3.769142 1.377620 6.647531 23 6 0 2.633782 1.436014 5.836117 24 1 0 1.655198 1.337819 6.300304 25 1 0 3.661898 1.235880 7.720232 26 1 0 5.924218 1.459240 6.711102 27 1 0 6.150011 1.787795 4.255438 28 1 0 4.150323 1.894125 2.830036 29 6 0 -1.116158 -0.147981 -0.952110 30 1 0 -0.991138 0.599429 -1.747898 31 1 0 -1.216103 -1.121515 -1.451617 32 1 0 -2.058789 0.064116 -0.435570 33 1 0 1.026153 -0.347576 -0.438699 34 1 0 -1.019103 0.286037 1.742008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337936 0.000000 3 C 2.533904 1.507948 0.000000 4 H 2.646517 2.125782 1.101395 0.000000 5 C 3.490610 2.522204 1.544533 2.169178 0.000000 6 H 3.388531 2.783105 2.188566 2.510223 1.096822 7 H 4.434320 3.480189 2.197838 2.532829 1.095982 8 H 3.901025 2.787324 2.195169 3.090767 1.097215 9 Si 3.966753 2.838881 1.923236 2.441516 2.891878 10 C 4.843298 3.558999 3.138651 4.032930 3.603103 11 H 5.804568 4.564033 4.094165 4.878074 4.593604 12 H 4.491877 3.296634 3.367971 4.323442 3.966030 13 H 5.217138 3.882712 3.354832 4.329041 3.320842 14 C 4.154367 3.455711 3.105280 3.204619 4.487430 15 H 5.209980 4.460884 4.068785 4.217821 5.336240 16 H 4.236367 3.791044 3.336262 3.057006 4.758956 17 H 3.667600 3.133205 3.289838 3.497084 4.747225 18 C 5.484121 4.441697 3.108627 3.218139 3.512321 19 C 5.882595 5.081443 3.720720 3.388623 4.231082 20 C 7.187716 6.401282 4.980769 4.608820 5.235604 21 C 8.038801 7.098612 5.640650 5.484851 5.614407 22 C 7.769249 6.671901 5.268413 5.390419 5.102595 23 C 6.576337 5.415516 4.094857 4.388146 4.064426 24 H 6.669172 5.407268 4.245297 4.783540 4.077069 25 H 8.635893 7.481370 6.112496 6.333005 5.778417 26 H 9.063769 8.150284 6.677357 6.474760 6.569295 27 H 7.686408 7.047776 5.666778 5.116568 5.987213 28 H 5.384294 4.791929 3.576443 2.992273 4.372543 29 C 1.502605 2.523823 3.940723 4.146214 4.779077 30 H 2.162618 3.243925 4.582566 4.637032 5.622894 31 H 2.159277 3.249031 4.565382 4.703011 5.152480 32 H 2.159973 2.677977 4.185015 4.641072 4.936838 33 H 1.092244 2.094036 2.755999 2.416315 3.699844 34 H 2.087303 1.093783 2.219424 3.086006 2.935571 6 7 8 9 10 6 H 0.000000 7 H 1.776305 0.000000 8 H 1.765860 1.770764 0.000000 9 Si 3.868876 3.045721 3.149366 0.000000 10 C 4.625455 3.871977 3.228978 1.895769 0.000000 11 H 5.648777 4.710809 4.245139 2.507883 1.096416 12 H 4.858497 4.486589 3.499938 2.502999 1.096553 13 H 4.329221 3.507238 2.705324 2.527411 1.096186 14 C 5.286543 4.749621 4.844476 1.893468 3.093552 15 H 6.219354 5.489002 5.594586 2.507184 3.285373 16 H 5.434801 4.939629 5.326825 2.515550 4.057503 17 H 5.442512 5.230680 5.009314 2.501696 3.326940 18 C 4.478715 3.017562 3.930660 1.896174 3.100112 19 C 5.004337 3.646800 4.905857 2.881317 4.411465 20 C 5.943741 4.445724 5.896879 4.195134 5.534714 21 C 6.389689 4.702200 6.086221 4.727485 5.668572 22 C 5.995490 4.234067 5.340897 4.209265 4.731538 23 C 5.063895 3.385245 4.222590 2.900582 3.352633 24 H 5.122826 3.539170 3.945003 3.028823 2.828114 25 H 6.662189 4.891198 5.867640 5.056019 5.260655 26 H 7.285136 5.601064 7.042735 5.814549 6.711064 27 H 6.579460 5.215634 6.750804 5.035434 6.509892 28 H 5.018797 3.980091 5.173689 2.996795 4.769596 29 C 4.589318 5.797398 4.979640 5.199622 5.757544 30 H 5.494522 6.584261 5.899416 5.633122 6.296663 31 H 4.733095 6.176120 5.365582 6.045657 6.615939 32 H 4.869688 5.998966 4.898926 5.235462 5.422873 33 H 3.459835 4.488874 4.362375 4.281928 5.487945 34 H 3.309913 3.925729 2.775272 3.066022 3.152771 11 12 13 14 15 11 H 0.000000 12 H 1.766773 0.000000 13 H 1.769731 1.766804 0.000000 14 C 3.321776 3.279331 4.062719 0.000000 15 H 3.140238 3.541826 4.313463 1.096239 0.000000 16 H 4.320244 4.303991 4.940945 1.096531 1.768894 17 H 3.664614 3.139770 4.326488 1.096031 1.774722 18 C 3.298485 4.054065 3.358190 3.090820 3.328975 19 C 4.588191 5.280119 4.740505 3.499176 3.755119 20 C 5.587317 6.489159 5.729659 4.823492 4.929878 21 C 5.599272 6.720313 5.668435 5.641712 5.629083 22 C 4.610734 5.821812 4.584522 5.409292 5.363606 23 C 3.335703 4.436808 3.271025 4.267139 4.306323 24 H 2.753958 3.912146 2.522391 4.542040 4.546160 25 H 5.047902 6.353974 4.959290 6.330176 6.217580 26 H 6.592993 7.774990 6.663228 6.681095 6.621941 27 H 6.575683 7.417894 6.756853 5.421169 5.540998 28 H 5.038587 5.477998 5.242766 3.151978 3.563198 29 C 6.685456 5.156816 6.148554 5.166053 6.138573 30 H 7.128804 5.672314 6.832563 5.222076 6.142626 31 H 7.596307 6.047648 6.884705 6.159668 7.164741 32 H 6.326465 4.667813 5.782664 5.283678 6.161737 33 H 6.416538 5.297486 5.866573 4.377571 5.467569 34 H 4.165265 2.625371 3.429957 3.749096 4.607891 16 17 18 19 20 16 H 0.000000 17 H 1.765881 0.000000 18 C 3.291921 4.046755 0.000000 19 C 3.242907 4.526848 1.408482 0.000000 20 C 4.517974 5.879085 2.447658 1.395176 0.000000 21 C 5.554103 6.696445 2.831466 2.417366 1.396470 22 C 5.592205 6.396815 2.446901 2.782648 2.412710 23 C 4.618277 5.178122 1.406829 2.403077 2.783897 24 H 5.108006 5.313189 2.163579 3.396641 3.871244 25 H 6.599844 7.283510 3.426587 3.869955 3.400091 26 H 6.541192 7.747724 3.918544 3.403706 2.158327 27 H 4.919373 6.459474 3.427796 2.154912 1.087317 28 H 2.588797 4.110492 2.166905 1.088669 2.140659 29 C 5.325489 4.425882 6.860206 7.319032 8.648930 30 H 5.274854 4.385387 7.297483 7.640985 8.983302 31 H 6.253607 5.480257 7.607564 8.021082 9.300004 32 H 5.653047 4.464180 7.013604 7.657927 9.012420 33 H 4.184840 4.051596 5.534789 5.675049 6.907343 34 H 4.339653 3.293197 4.812006 5.677369 6.998053 21 22 23 24 25 21 C 0.000000 22 C 1.395189 0.000000 23 C 2.418247 1.396727 0.000000 24 H 3.394371 2.142641 1.087538 0.000000 25 H 2.156219 1.087326 2.155682 2.460372 0.000000 26 H 1.087079 2.157558 3.404866 4.290459 2.487233 27 H 2.157298 3.399837 3.871197 4.958559 4.301176 28 H 3.393987 3.871091 3.397983 4.310207 4.958413 29 C 9.491538 9.162323 7.915246 7.904779 9.997720 30 H 9.923996 9.682411 8.447319 8.504227 10.568883 31 H 10.137506 9.833339 8.629811 8.624673 10.652465 32 H 9.742964 9.266089 7.952131 7.796667 10.030772 33 H 7.877036 7.791980 6.718555 6.974985 8.719096 34 H 7.550785 6.941398 5.606046 5.388524 7.652002 26 27 28 29 30 26 H 0.000000 27 H 2.487813 0.000000 28 H 4.289348 2.458014 0.000000 29 C 10.529714 9.146749 6.797841 0.000000 30 H 10.959749 9.404694 7.004879 1.098877 0.000000 31 H 11.147846 9.761875 7.498344 1.098757 1.760693 32 H 10.805077 9.610465 7.250254 1.095605 1.774441 33 H 8.852981 7.269709 5.046809 2.211996 2.584624 34 H 8.618469 7.743954 5.522021 2.730579 3.504060 31 32 33 34 31 H 0.000000 32 H 1.774315 0.000000 33 H 2.579282 3.112293 0.000000 34 H 3.495605 2.423230 3.056145 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1933749 0.2943306 0.2894931 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1686303576 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000658 0.000137 0.000146 Rot= 1.000000 -0.000063 -0.000085 -0.000091 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942701526 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000499066 0.002714752 -0.000481571 2 6 -0.000810357 -0.004770718 0.000733346 3 6 0.000341421 0.004982068 -0.000150024 4 1 -0.000056876 -0.002915795 -0.000075189 5 6 -0.000011995 -0.000066524 0.000029551 6 1 -0.000002245 0.000019294 -0.000008391 7 1 -0.000002169 0.000017247 -0.000012005 8 1 0.000010092 0.000023495 -0.000015677 9 14 0.000018514 -0.000010668 -0.000023876 10 6 -0.000020819 -0.000022828 -0.000017067 11 1 0.000001757 0.000008493 0.000007081 12 1 0.000002641 -0.000000106 0.000009089 13 1 0.000005375 0.000004971 0.000004820 14 6 -0.000003244 0.000003328 0.000003389 15 1 0.000003495 0.000004485 -0.000002193 16 1 0.000011870 0.000002475 0.000009571 17 1 0.000004164 0.000002418 0.000006080 18 6 0.000002994 0.000008334 -0.000009225 19 6 0.000002159 0.000002023 0.000009881 20 6 0.000003503 -0.000010128 0.000000411 21 6 -0.000001677 -0.000005459 0.000002592 22 6 0.000002238 -0.000008625 -0.000001105 23 6 -0.000010954 -0.000003122 0.000002657 24 1 0.000003605 -0.000000608 0.000001796 25 1 -0.000000389 -0.000006411 0.000001182 26 1 -0.000000153 -0.000007306 0.000001048 27 1 -0.000000186 -0.000005570 0.000000581 28 1 -0.000001127 -0.000001804 -0.000000792 29 6 -0.000001678 0.000009325 -0.000005647 30 1 0.000004119 0.000006449 0.000001300 31 1 0.000001852 0.000005105 0.000000403 32 1 -0.000000430 0.000009163 -0.000007826 33 1 -0.000004508 0.000006413 -0.000008153 34 1 0.000009943 0.000005835 -0.000006035 ------------------------------------------------------------------- Cartesian Forces: Max 0.004982068 RMS 0.000800046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264583 RMS 0.000272410 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 4 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.41D-07 DEPred=-4.96D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.07D-02 DXMaxT set to 3.99D-01 ITU= 0 1 0 Eigenvalues --- 0.00080 0.00100 0.00192 0.00214 0.00244 Eigenvalues --- 0.00264 0.01154 0.01498 0.01854 0.01986 Eigenvalues --- 0.02076 0.02090 0.02132 0.02143 0.02146 Eigenvalues --- 0.02147 0.02157 0.02869 0.03210 0.03625 Eigenvalues --- 0.04659 0.04960 0.05024 0.05421 0.05488 Eigenvalues --- 0.05610 0.05741 0.05776 0.05848 0.05903 Eigenvalues --- 0.07147 0.07193 0.12129 0.14206 0.14476 Eigenvalues --- 0.15169 0.15761 0.15882 0.15935 0.15985 Eigenvalues --- 0.15989 0.15997 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16017 0.16021 0.16045 0.16126 Eigenvalues --- 0.16253 0.16644 0.17014 0.17465 0.18127 Eigenvalues --- 0.18446 0.19049 0.19828 0.19968 0.20154 Eigenvalues --- 0.21622 0.21997 0.22014 0.23483 0.23893 Eigenvalues --- 0.28065 0.31858 0.33501 0.33847 0.33862 Eigenvalues --- 0.33993 0.34052 0.34067 0.34090 0.34091 Eigenvalues --- 0.34121 0.34140 0.34250 0.34254 0.34407 Eigenvalues --- 0.34529 0.34751 0.34938 0.35120 0.35124 Eigenvalues --- 0.35128 0.35153 0.35469 0.41352 0.41444 Eigenvalues --- 0.44748 0.45541 0.46272 0.46368 0.57978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.42057679D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08645 -0.08645 Iteration 1 RMS(Cart)= 0.00093384 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52833 0.00001 0.00000 0.00000 0.00000 2.52833 R2 2.83951 0.00000 0.00000 0.00001 0.00001 2.83952 R3 2.06404 0.00000 0.00000 0.00000 0.00000 2.06405 R4 2.84961 0.00002 0.00002 0.00006 0.00008 2.84969 R5 2.06695 -0.00001 -0.00001 -0.00002 -0.00004 2.06691 R6 2.08133 -0.00002 -0.00001 -0.00003 -0.00004 2.08129 R7 2.91874 0.00001 0.00003 0.00005 0.00007 2.91882 R8 3.63439 -0.00001 -0.00004 -0.00004 -0.00008 3.63431 R9 2.07269 -0.00001 0.00000 -0.00003 -0.00003 2.07266 R10 2.07111 -0.00001 0.00000 -0.00002 -0.00002 2.07109 R11 2.07344 -0.00002 -0.00001 -0.00003 -0.00004 2.07340 R12 3.58248 0.00001 0.00000 0.00001 0.00001 3.58250 R13 3.57814 0.00000 0.00000 0.00002 0.00002 3.57815 R14 3.58325 0.00000 -0.00001 -0.00001 -0.00002 3.58323 R15 2.07193 0.00001 0.00000 0.00002 0.00002 2.07195 R16 2.07219 -0.00001 0.00000 -0.00002 -0.00002 2.07217 R17 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R18 2.07159 0.00000 0.00000 0.00002 0.00002 2.07161 R19 2.07214 0.00000 0.00000 0.00000 0.00000 2.07215 R20 2.07120 0.00000 0.00000 -0.00001 -0.00002 2.07118 R21 2.66165 0.00000 0.00000 0.00000 -0.00001 2.66164 R22 2.65852 0.00000 0.00000 0.00001 0.00001 2.65853 R23 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R24 2.05729 0.00000 0.00000 0.00000 0.00001 2.05729 R25 2.63895 0.00000 0.00000 0.00000 0.00000 2.63895 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63943 0.00000 0.00000 0.00000 0.00001 2.63944 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05515 0.00000 0.00000 -0.00001 -0.00001 2.05514 R32 2.07658 0.00000 0.00000 0.00000 -0.00001 2.07657 R33 2.07635 0.00000 0.00000 0.00000 0.00001 2.07636 R34 2.07039 0.00000 0.00000 -0.00001 -0.00001 2.07038 A1 2.18639 0.00002 0.00000 0.00011 0.00012 2.18651 A2 2.07107 0.00000 0.00001 0.00002 0.00002 2.07109 A3 2.02566 -0.00002 -0.00001 -0.00013 -0.00014 2.02552 A4 2.19451 0.00001 -0.00004 -0.00007 -0.00011 2.19440 A5 2.05807 0.00009 0.00001 0.00004 0.00005 2.05813 A6 2.02779 -0.00001 0.00003 0.00005 0.00008 2.02787 A7 1.88670 0.00001 -0.00001 -0.00001 -0.00002 1.88668 A8 1.94484 -0.00023 -0.00001 0.00007 0.00006 1.94490 A9 1.93877 0.00025 0.00007 -0.00023 -0.00017 1.93860 A10 1.90210 -0.00079 -0.00005 -0.00006 -0.00011 1.90199 A11 1.82103 0.00081 0.00006 0.00021 0.00026 1.82130 A12 1.96441 -0.00002 -0.00005 0.00004 -0.00001 1.96440 A13 1.93321 -0.00001 -0.00001 -0.00006 -0.00008 1.93314 A14 1.94697 -0.00002 -0.00002 -0.00014 -0.00016 1.94681 A15 1.94195 -0.00002 -0.00001 -0.00003 -0.00005 1.94191 A16 1.88851 0.00002 0.00002 0.00011 0.00013 1.88864 A17 1.87083 0.00002 0.00002 0.00010 0.00012 1.87095 A18 1.87943 0.00002 0.00001 0.00003 0.00005 1.87948 A19 1.92927 -0.00003 -0.00003 -0.00019 -0.00022 1.92905 A20 1.90060 0.00001 0.00005 0.00005 0.00011 1.90071 A21 1.90164 0.00002 -0.00003 0.00012 0.00009 1.90173 A22 1.91032 0.00001 -0.00001 0.00006 0.00005 1.91037 A23 1.91430 0.00000 0.00001 0.00000 0.00001 1.91430 A24 1.90752 -0.00001 0.00001 -0.00004 -0.00003 1.90749 A25 1.93825 0.00000 -0.00002 0.00000 -0.00002 1.93824 A26 1.93183 0.00001 0.00002 0.00003 0.00005 1.93187 A27 1.96394 0.00000 0.00000 -0.00002 -0.00002 1.96392 A28 1.87356 0.00000 0.00000 0.00002 0.00001 1.87357 A29 1.87857 0.00000 0.00000 -0.00002 -0.00002 1.87855 A30 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A31 1.94023 0.00001 0.00000 -0.00004 -0.00004 1.94019 A32 1.95083 -0.00001 0.00000 -0.00004 -0.00004 1.95079 A33 1.93333 0.00000 0.00000 0.00009 0.00009 1.93342 A34 1.87707 0.00000 0.00000 -0.00007 -0.00007 1.87700 A35 1.88672 0.00000 -0.00001 -0.00005 -0.00005 1.88667 A36 1.87269 0.00001 0.00001 0.00011 0.00012 1.87280 A37 2.10566 0.00001 0.00000 0.00003 0.00003 2.10570 A38 2.13185 -0.00001 0.00000 -0.00003 -0.00003 2.13182 A39 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 A40 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A41 2.09179 0.00000 0.00000 -0.00002 -0.00002 2.09177 A42 2.06867 0.00000 0.00000 0.00001 0.00001 2.06868 A43 2.09401 0.00000 0.00000 0.00000 0.00000 2.09400 A44 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A45 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A46 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A47 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09494 0.00000 0.00000 0.00000 0.00001 2.09494 A50 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A51 2.09255 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12175 0.00000 0.00000 0.00000 -0.00001 2.12174 A53 2.09032 0.00000 0.00000 0.00003 0.00003 2.09035 A54 2.07111 0.00000 0.00000 -0.00002 -0.00002 2.07109 A55 1.94645 -0.00001 0.00000 -0.00006 -0.00006 1.94639 A56 1.94188 -0.00001 -0.00001 -0.00003 -0.00003 1.94185 A57 1.94624 0.00001 0.00000 0.00008 0.00009 1.94632 A58 1.85852 0.00000 0.00000 0.00000 0.00000 1.85852 A59 1.88351 0.00000 0.00000 -0.00001 -0.00001 1.88350 A60 1.88346 0.00000 0.00000 0.00002 0.00002 1.88348 D1 3.10056 0.00058 0.00011 0.00022 0.00033 3.10089 D2 0.04292 -0.00057 -0.00004 -0.00004 -0.00008 0.04284 D3 -0.05309 0.00058 0.00009 0.00013 0.00022 -0.05287 D4 -3.11073 -0.00058 -0.00006 -0.00012 -0.00019 -3.11091 D5 2.09165 0.00000 0.00007 0.00033 0.00040 2.09205 D6 -2.11920 0.00000 0.00007 0.00027 0.00034 -2.11886 D7 -0.01538 0.00000 0.00007 0.00032 0.00040 -0.01498 D8 -1.03817 0.00000 0.00009 0.00041 0.00051 -1.03766 D9 1.03417 0.00000 0.00009 0.00035 0.00044 1.03461 D10 3.13799 0.00000 0.00009 0.00041 0.00050 3.13849 D11 0.26179 -0.00226 0.00000 0.00000 0.00000 0.26180 D12 -1.82791 -0.00117 0.00008 0.00004 0.00012 -1.82779 D13 2.24982 -0.00116 0.00010 0.00012 0.00022 2.25004 D14 -2.96246 -0.00112 0.00014 0.00025 0.00040 -2.96206 D15 1.23103 -0.00003 0.00022 0.00029 0.00052 1.23154 D16 -0.97444 -0.00001 0.00025 0.00037 0.00062 -0.97382 D17 1.04358 -0.00025 0.00002 -0.00042 -0.00040 1.04318 D18 -3.13481 -0.00025 0.00002 -0.00042 -0.00040 -3.13521 D19 -1.03558 -0.00026 0.00001 -0.00049 -0.00048 -1.03606 D20 -1.03698 0.00037 0.00007 -0.00041 -0.00034 -1.03732 D21 1.06782 0.00037 0.00007 -0.00041 -0.00034 1.06748 D22 -3.11614 0.00037 0.00006 -0.00048 -0.00042 -3.11656 D23 -3.04829 -0.00012 0.00006 -0.00065 -0.00059 -3.04888 D24 -0.94350 -0.00012 0.00006 -0.00064 -0.00059 -0.94408 D25 1.15573 -0.00012 0.00005 -0.00071 -0.00067 1.15507 D26 1.09985 -0.00023 0.00042 -0.00116 -0.00073 1.09912 D27 -0.99934 -0.00024 0.00042 -0.00115 -0.00073 -1.00007 D28 -3.07857 -0.00024 0.00040 -0.00120 -0.00080 -3.07937 D29 3.12871 0.00035 0.00048 -0.00116 -0.00068 3.12802 D30 1.02952 0.00034 0.00047 -0.00115 -0.00068 1.02884 D31 -1.04972 0.00035 0.00045 -0.00121 -0.00075 -1.05047 D32 -1.09476 -0.00011 0.00043 -0.00109 -0.00067 -1.09542 D33 3.08924 -0.00012 0.00042 -0.00108 -0.00066 3.08858 D34 1.01001 -0.00012 0.00040 -0.00114 -0.00074 1.00927 D35 3.11171 0.00000 0.00030 0.00030 0.00060 3.11231 D36 -1.09221 0.00000 0.00030 0.00033 0.00064 -1.09158 D37 1.00448 0.00001 0.00032 0.00034 0.00066 1.00514 D38 -1.07812 0.00000 0.00034 0.00029 0.00063 -1.07749 D39 1.00115 0.00001 0.00034 0.00032 0.00066 1.00181 D40 3.09784 0.00001 0.00036 0.00033 0.00068 3.09853 D41 1.01451 -0.00001 0.00035 0.00027 0.00062 1.01514 D42 3.09378 0.00000 0.00035 0.00031 0.00066 3.09444 D43 -1.09271 0.00000 0.00037 0.00031 0.00068 -1.09203 D44 3.11010 -0.00001 0.00007 -0.00166 -0.00159 3.10851 D45 -1.07541 -0.00002 0.00007 -0.00180 -0.00173 -1.07714 D46 1.01200 -0.00001 0.00008 -0.00163 -0.00155 1.01045 D47 0.99925 0.00000 0.00008 -0.00150 -0.00141 0.99784 D48 3.09693 0.00000 0.00008 -0.00164 -0.00156 3.09537 D49 -1.09885 0.00000 0.00009 -0.00147 -0.00138 -1.10023 D50 -1.09753 0.00001 0.00007 -0.00150 -0.00143 -1.09896 D51 1.00015 0.00000 0.00007 -0.00165 -0.00158 0.99857 D52 3.08756 0.00001 0.00008 -0.00148 -0.00140 3.08616 D53 1.24201 0.00001 -0.00015 -0.00023 -0.00038 1.24164 D54 -1.88788 0.00001 -0.00013 -0.00016 -0.00028 -1.88816 D55 -2.92723 -0.00001 -0.00020 -0.00039 -0.00059 -2.92782 D56 0.22606 -0.00001 -0.00018 -0.00032 -0.00049 0.22557 D57 -0.83290 0.00000 -0.00020 -0.00034 -0.00054 -0.83344 D58 2.32039 0.00000 -0.00017 -0.00027 -0.00045 2.31995 D59 -3.12991 0.00000 0.00000 0.00019 0.00018 -3.12973 D60 0.01571 0.00000 0.00002 0.00007 0.00009 0.01579 D61 0.00054 0.00000 -0.00002 0.00012 0.00010 0.00064 D62 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13703 D63 3.13058 0.00000 -0.00001 -0.00016 -0.00017 3.13041 D64 -0.01402 0.00000 0.00000 -0.00014 -0.00015 -0.01417 D65 0.00031 0.00000 0.00001 -0.00009 -0.00008 0.00023 D66 3.13889 0.00000 0.00002 -0.00007 -0.00006 3.13883 D67 -0.00101 0.00000 0.00002 -0.00009 -0.00007 -0.00108 D68 -3.13983 0.00000 0.00001 -0.00006 -0.00005 -3.13988 D69 3.13661 0.00000 0.00000 0.00003 0.00003 3.13664 D70 -0.00222 0.00000 0.00000 0.00005 0.00005 -0.00217 D71 0.00062 0.00000 -0.00001 0.00003 0.00002 0.00064 D72 -3.13952 0.00000 -0.00002 0.00003 0.00001 -3.13952 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00071 0.00000 -0.00001 0.00000 -0.00001 -0.00072 D75 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D76 -3.13965 0.00000 -0.00001 0.00001 0.00000 -3.13966 D77 3.14036 0.00000 0.00001 0.00000 0.00001 3.14036 D78 0.00049 0.00000 0.00000 0.00001 0.00001 0.00050 D79 -0.00069 0.00000 0.00000 0.00004 0.00004 -0.00065 D80 -3.13930 0.00000 -0.00001 0.00002 0.00002 -3.13928 D81 3.13918 0.00000 0.00001 0.00003 0.00003 3.13922 D82 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003703 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-6.139561D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046368 -0.140486 -0.000817 2 6 0 -0.029579 0.109271 1.311405 3 6 0 1.122843 0.070982 2.283256 4 1 0 2.059397 0.073671 1.703703 5 6 0 1.079022 -1.199185 3.161012 6 1 0 1.129090 -2.102347 2.540711 7 1 0 1.912259 -1.225680 3.872468 8 1 0 0.146865 -1.252668 3.737256 9 14 0 1.202483 1.685358 3.325431 10 6 0 -0.358039 1.869574 4.385997 11 1 0 -0.308461 2.772392 5.006170 12 1 0 -1.248883 1.956551 3.752563 13 1 0 -0.514371 1.015364 5.054957 14 6 0 1.346908 3.165540 2.153485 15 1 0 1.361426 4.110407 2.709163 16 1 0 2.263394 3.121047 1.553106 17 1 0 0.501579 3.193452 1.456415 18 6 0 2.731549 1.621195 4.444929 19 6 0 4.025030 1.744878 3.901403 20 6 0 5.164551 1.686600 4.704281 21 6 0 5.038167 1.502888 6.082834 22 6 0 3.768622 1.377913 6.647797 23 6 0 2.633448 1.436474 5.836128 24 1 0 1.654751 1.338668 6.300149 25 1 0 3.661103 1.236424 7.720504 26 1 0 5.923708 1.458913 6.711820 27 1 0 6.150127 1.786906 4.256134 28 1 0 4.150761 1.893512 2.830278 29 6 0 -1.117180 -0.147900 -0.951574 30 1 0 -0.992035 0.599213 -1.747616 31 1 0 -1.217581 -1.121556 -1.450763 32 1 0 -2.059621 0.064724 -0.434919 33 1 0 1.025205 -0.347700 -0.438927 34 1 0 -1.019031 0.286230 1.742670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337936 0.000000 3 C 2.533872 1.507991 0.000000 4 H 2.646420 2.125791 1.101373 0.000000 5 C 3.490613 2.522320 1.544572 2.169113 0.000000 6 H 3.388296 2.782976 2.188534 2.510201 1.096805 7 H 4.434133 3.480212 2.197750 2.532491 1.095972 8 H 3.901312 2.787608 2.195154 3.090679 1.097194 9 Si 3.966640 2.838720 1.923196 2.441688 2.891862 10 C 4.842316 3.558043 3.138386 4.032861 3.603195 11 H 5.803506 4.563034 4.093960 4.878129 4.593815 12 H 4.490334 3.295209 3.367391 4.322937 3.965822 13 H 5.216442 3.882037 3.354796 4.329200 3.321168 14 C 4.154784 3.456096 3.105372 3.204622 4.487505 15 H 5.209938 4.460685 4.068817 4.218216 5.336261 16 H 4.238807 3.793012 3.337195 3.057907 4.759465 17 H 3.666863 3.132943 3.289294 3.495852 4.747037 18 C 5.484376 4.441702 3.108686 3.218842 3.511955 19 C 5.883168 5.081649 3.720620 3.389178 4.230207 20 C 7.188323 6.401450 4.980661 4.609446 5.234594 21 C 8.039250 7.098644 5.640648 5.485665 5.613650 22 C 7.769477 6.671796 5.268532 5.391341 5.102259 23 C 6.576451 5.415376 4.095045 4.389044 4.064380 24 H 6.669106 5.407029 4.245632 4.784483 4.077541 25 H 8.636029 7.481187 6.112666 6.333984 5.778261 26 H 9.064254 8.150316 6.677338 6.475572 6.568463 27 H 7.687154 7.048025 5.666588 5.117045 5.985995 28 H 5.385006 4.792258 3.576190 2.992456 4.371469 29 C 1.502611 2.523903 3.940779 4.146111 4.779317 30 H 2.162577 3.244067 4.582539 4.636704 5.623001 31 H 2.159261 3.248977 4.565372 4.702957 5.152560 32 H 2.160034 2.678190 4.185283 4.641131 4.937537 33 H 1.092246 2.094052 2.755922 2.416189 3.699660 34 H 2.087320 1.093764 2.219503 3.086004 2.935981 6 7 8 9 10 6 H 0.000000 7 H 1.776366 0.000000 8 H 1.765910 1.770770 0.000000 9 Si 3.868835 3.045846 3.148956 0.000000 10 C 4.625234 3.872797 3.228651 1.895775 0.000000 11 H 5.648727 4.711842 4.244829 2.507883 1.096427 12 H 4.857777 4.487070 3.499634 2.503035 1.096544 13 H 4.329263 3.508431 2.705095 2.527397 1.096184 14 C 5.286589 4.749457 4.844481 1.893477 3.093620 15 H 6.219378 5.489128 5.594167 2.507172 3.284763 16 H 5.435610 4.939309 5.327250 2.515526 4.057508 17 H 5.441962 5.230303 5.009595 2.501767 3.327770 18 C 4.478693 3.017225 3.929438 1.896163 3.100116 19 C 5.003908 3.645388 4.904324 2.881329 4.411539 20 C 5.943240 4.444175 5.895049 4.195141 5.534779 21 C 6.389463 4.701287 6.084378 4.727477 5.668575 22 C 5.995623 4.234056 5.339319 4.209240 4.731469 23 C 5.064200 3.385726 4.221356 2.900552 3.352529 24 H 5.123503 3.540597 3.944258 3.028810 2.827926 25 H 6.662487 4.891604 5.866150 5.055989 5.260544 26 H 7.284853 5.600061 7.040783 5.814540 6.711068 27 H 6.578736 5.213674 6.748881 5.035445 6.509986 28 H 5.018091 3.978242 5.172257 2.996807 4.769708 29 C 4.589297 5.797456 4.980306 5.199466 5.756402 30 H 5.494300 6.584110 5.900031 5.633065 6.295790 31 H 4.732935 6.176045 5.366045 6.045453 6.614638 32 H 4.870158 5.999547 4.900116 5.235266 5.421632 33 H 3.459453 4.488412 4.362448 4.281955 5.487218 34 H 3.310074 3.926115 2.775949 3.065586 3.151360 11 12 13 14 15 11 H 0.000000 12 H 1.766783 0.000000 13 H 1.769724 1.766797 0.000000 14 C 3.321540 3.279761 4.062776 0.000000 15 H 3.139276 3.541397 4.312848 1.096249 0.000000 16 H 4.319682 4.304620 4.940935 1.096532 1.768854 17 H 3.665273 3.141073 4.327323 1.096023 1.774689 18 C 3.298773 4.054094 3.357851 3.090784 3.329609 19 C 4.588621 5.280258 4.740152 3.499405 3.756587 20 C 5.587839 6.489282 5.729196 4.823714 4.931439 21 C 5.599757 6.720340 5.667882 5.641772 5.630207 22 C 4.611086 5.821732 4.583951 5.409173 5.364136 23 C 3.335916 4.436690 3.270524 4.266932 4.306491 24 H 2.753933 3.911914 2.521928 4.541701 4.545741 25 H 5.048193 6.353826 4.958689 6.329983 6.217864 26 H 6.593512 7.775019 6.662642 6.681175 6.623149 27 H 6.576252 7.418067 6.756399 5.421502 5.542872 28 H 5.039008 5.478206 5.242499 3.152411 3.565064 29 C 6.684074 5.155091 6.147762 5.166431 6.138213 30 H 7.127665 5.671005 6.832008 5.222573 6.142486 31 H 7.594821 6.045686 6.883699 6.160065 7.164474 32 H 6.324830 4.665974 5.781890 5.283875 6.160874 33 H 6.415818 5.296191 5.866088 4.378007 5.467927 34 H 4.163694 2.623447 3.428930 3.749248 4.607062 16 17 18 19 20 16 H 0.000000 17 H 1.765952 0.000000 18 C 3.291104 4.046724 0.000000 19 C 3.242175 4.526703 1.408479 0.000000 20 C 4.517106 5.878992 2.447660 1.395176 0.000000 21 C 5.553038 6.696446 2.831469 2.417364 1.396471 22 C 5.591073 6.396890 2.446903 2.782641 2.412708 23 C 4.617250 5.178197 1.406833 2.403076 2.783904 24 H 5.107028 5.313360 2.163598 3.396647 3.871246 25 H 6.598651 7.283637 3.426589 3.869949 3.400090 26 H 6.540100 7.747735 3.918547 3.403704 2.158327 27 H 4.918636 6.459326 3.427795 2.154910 1.087317 28 H 2.588467 4.110216 2.166891 1.088672 2.140670 29 C 5.328013 4.425317 6.860369 7.319585 8.649522 30 H 5.277521 4.384834 7.297748 7.641655 8.984037 31 H 6.256205 5.479643 7.607726 8.021663 9.300640 32 H 5.655247 4.463836 7.013618 7.658302 9.012798 33 H 4.187304 4.050464 5.535360 5.675940 6.908339 34 H 4.341249 3.293348 4.811568 5.677177 6.997776 21 22 23 24 25 21 C 0.000000 22 C 1.395186 0.000000 23 C 2.418253 1.396730 0.000000 24 H 3.394362 2.142626 1.087534 0.000000 25 H 2.156216 1.087327 2.155683 2.460347 0.000000 26 H 1.087079 2.157558 3.404872 4.290446 2.487233 27 H 2.157303 3.399837 3.871203 4.958560 4.301177 28 H 3.393994 3.871088 3.397978 4.310211 4.958411 29 C 9.491907 9.162402 7.915198 7.904491 9.997664 30 H 9.924510 9.682622 8.447384 8.504046 10.568965 31 H 10.137907 9.833424 8.629758 8.624363 10.652406 32 H 9.743101 9.265945 7.951895 7.796194 10.030478 33 H 7.877937 7.792671 6.719080 6.975336 8.719731 34 H 7.550293 6.940725 5.605361 5.387705 7.651211 26 27 28 29 30 26 H 0.000000 27 H 2.487818 0.000000 28 H 4.289357 2.458026 0.000000 29 C 10.530127 9.147538 6.798601 0.000000 30 H 10.960321 9.405642 7.005760 1.098873 0.000000 31 H 11.148300 9.762732 7.499136 1.098761 1.760693 32 H 10.805239 9.611028 7.250850 1.095599 1.774428 33 H 8.853946 7.270829 5.047755 2.211910 2.584292 34 H 8.617962 7.743795 5.522047 2.730760 3.504394 31 32 33 34 31 H 0.000000 32 H 1.774325 0.000000 33 H 2.579293 3.112276 0.000000 34 H 3.495610 2.423589 3.056163 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1936259 0.2943222 0.2894863 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1746013185 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000032 -0.000031 -0.000014 Rot= 1.000000 0.000010 0.000008 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942701608 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495570 0.002716718 -0.000495504 2 6 -0.000777639 -0.004754810 0.000725629 3 6 0.000315645 0.004954698 -0.000154946 4 1 -0.000047944 -0.002904798 -0.000082175 5 6 -0.000007582 -0.000022472 0.000013287 6 1 -0.000001798 0.000007749 -0.000003349 7 1 -0.000003412 0.000003574 -0.000006701 8 1 0.000000854 0.000010645 -0.000009146 9 14 0.000013962 -0.000001686 -0.000020601 10 6 -0.000010781 -0.000010405 -0.000004955 11 1 -0.000000557 0.000003119 0.000003657 12 1 -0.000000285 0.000003041 0.000005926 13 1 0.000003892 0.000002673 0.000003767 14 6 0.000001270 0.000010478 0.000014971 15 1 0.000005256 -0.000001159 -0.000000423 16 1 0.000005880 0.000000012 0.000002227 17 1 0.000003387 -0.000001947 0.000000371 18 6 -0.000001214 0.000009681 0.000003073 19 6 0.000001752 -0.000005314 0.000004156 20 6 0.000001893 -0.000004378 0.000000506 21 6 -0.000000053 -0.000007503 0.000000220 22 6 -0.000000855 -0.000004966 -0.000000218 23 6 -0.000001455 -0.000006046 0.000002649 24 1 0.000001396 -0.000002905 -0.000000337 25 1 -0.000000244 -0.000005666 0.000000758 26 1 -0.000000074 -0.000007683 0.000001280 27 1 0.000000325 -0.000005361 0.000000869 28 1 0.000001217 -0.000001666 0.000000793 29 6 0.000001193 0.000003769 -0.000001973 30 1 0.000003087 0.000007424 0.000000457 31 1 -0.000001127 0.000007344 -0.000000175 32 1 -0.000002041 0.000006849 -0.000001656 33 1 -0.000001388 0.000004259 0.000000568 34 1 0.000001871 -0.000003266 -0.000003008 ------------------------------------------------------------------- Cartesian Forces: Max 0.004954698 RMS 0.000796647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258307 RMS 0.000271565 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 4 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.16D-08 DEPred=-6.14D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.94D-03 DXMaxT set to 3.99D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00081 0.00098 0.00183 0.00205 0.00244 Eigenvalues --- 0.00263 0.01279 0.01495 0.01879 0.01995 Eigenvalues --- 0.02084 0.02091 0.02132 0.02143 0.02146 Eigenvalues --- 0.02151 0.02158 0.02862 0.03085 0.03523 Eigenvalues --- 0.04667 0.04789 0.04986 0.05406 0.05480 Eigenvalues --- 0.05548 0.05643 0.05761 0.05848 0.05926 Eigenvalues --- 0.07138 0.07192 0.11515 0.13156 0.14467 Eigenvalues --- 0.14511 0.15816 0.15907 0.15963 0.15985 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16010 0.16019 0.16023 0.16120 0.16161 Eigenvalues --- 0.16198 0.16691 0.17061 0.17193 0.18404 Eigenvalues --- 0.18433 0.19054 0.19862 0.19969 0.20041 Eigenvalues --- 0.21484 0.21999 0.22015 0.23479 0.23859 Eigenvalues --- 0.28045 0.31749 0.33528 0.33847 0.33861 Eigenvalues --- 0.33952 0.34054 0.34062 0.34089 0.34095 Eigenvalues --- 0.34122 0.34139 0.34194 0.34253 0.34422 Eigenvalues --- 0.34510 0.34702 0.34935 0.35112 0.35124 Eigenvalues --- 0.35127 0.35153 0.35439 0.41356 0.41447 Eigenvalues --- 0.44750 0.45541 0.46277 0.46369 0.57948 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.18758256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40660 -0.40939 0.00279 Iteration 1 RMS(Cart)= 0.00035858 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52833 0.00000 0.00000 0.00000 0.00000 2.52834 R2 2.83952 0.00000 0.00000 -0.00001 -0.00001 2.83951 R3 2.06405 0.00000 0.00000 0.00000 0.00000 2.06404 R4 2.84969 0.00001 0.00003 0.00001 0.00004 2.84973 R5 2.06691 0.00000 -0.00001 -0.00001 -0.00003 2.06689 R6 2.08129 0.00000 -0.00002 -0.00001 -0.00002 2.08127 R7 2.91882 0.00000 0.00003 0.00001 0.00004 2.91885 R8 3.63431 0.00000 -0.00003 0.00005 0.00002 3.63434 R9 2.07266 -0.00001 -0.00001 -0.00001 -0.00002 2.07264 R10 2.07109 0.00000 -0.00001 -0.00001 -0.00002 2.07107 R11 2.07340 -0.00001 -0.00002 -0.00001 -0.00003 2.07337 R12 3.58250 0.00001 0.00000 0.00006 0.00006 3.58256 R13 3.57815 0.00000 0.00001 -0.00002 -0.00001 3.57814 R14 3.58323 0.00000 -0.00001 0.00002 0.00001 3.58324 R15 2.07195 0.00000 0.00001 0.00001 0.00001 2.07196 R16 2.07217 0.00000 -0.00001 0.00000 -0.00001 2.07216 R17 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R18 2.07161 0.00000 0.00001 -0.00001 0.00000 2.07161 R19 2.07215 0.00000 0.00000 0.00001 0.00001 2.07215 R20 2.07118 0.00000 -0.00001 0.00000 -0.00001 2.07118 R21 2.66164 0.00000 0.00000 0.00000 0.00000 2.66164 R22 2.65853 0.00000 0.00000 0.00000 0.00001 2.65854 R23 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R24 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R25 2.63895 0.00000 0.00000 0.00000 0.00000 2.63895 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63944 0.00000 0.00000 0.00000 0.00000 2.63944 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05514 0.00000 0.00000 0.00000 -0.00001 2.05513 R32 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R33 2.07636 0.00000 0.00000 -0.00001 0.00000 2.07635 R34 2.07038 0.00000 0.00000 0.00001 0.00000 2.07038 A1 2.18651 0.00001 0.00005 0.00002 0.00007 2.18658 A2 2.07109 -0.00001 0.00001 -0.00003 -0.00002 2.07108 A3 2.02552 0.00000 -0.00006 0.00001 -0.00005 2.02547 A4 2.19440 0.00002 -0.00004 -0.00003 -0.00008 2.19432 A5 2.05813 0.00008 0.00002 -0.00001 0.00001 2.05814 A6 2.02787 -0.00002 0.00003 0.00002 0.00006 2.02793 A7 1.88668 0.00001 -0.00001 -0.00009 -0.00010 1.88659 A8 1.94490 -0.00024 0.00002 0.00002 0.00005 1.94495 A9 1.93860 0.00026 -0.00007 -0.00007 -0.00014 1.93846 A10 1.90199 -0.00078 -0.00004 0.00013 0.00008 1.90207 A11 1.82130 0.00080 0.00011 0.00003 0.00014 1.82144 A12 1.96440 -0.00003 0.00000 -0.00002 -0.00002 1.96437 A13 1.93314 0.00000 -0.00003 0.00000 -0.00003 1.93311 A14 1.94681 0.00000 -0.00006 -0.00002 -0.00008 1.94673 A15 1.94191 -0.00001 -0.00002 -0.00007 -0.00009 1.94182 A16 1.88864 0.00000 0.00005 0.00002 0.00007 1.88871 A17 1.87095 0.00001 0.00005 0.00004 0.00009 1.87104 A18 1.87948 0.00001 0.00002 0.00004 0.00006 1.87953 A19 1.92905 -0.00001 -0.00009 -0.00009 -0.00017 1.92888 A20 1.90071 0.00000 0.00004 0.00008 0.00012 1.90083 A21 1.90173 0.00001 0.00004 0.00010 0.00014 1.90187 A22 1.91037 0.00001 0.00002 0.00002 0.00004 1.91041 A23 1.91430 0.00000 0.00000 -0.00005 -0.00005 1.91425 A24 1.90749 -0.00001 -0.00001 -0.00006 -0.00007 1.90742 A25 1.93824 0.00000 -0.00001 0.00000 0.00000 1.93823 A26 1.93187 0.00001 0.00002 0.00006 0.00008 1.93195 A27 1.96392 0.00000 -0.00001 -0.00002 -0.00003 1.96389 A28 1.87357 0.00000 0.00001 -0.00002 -0.00002 1.87355 A29 1.87855 0.00000 -0.00001 -0.00003 -0.00004 1.87851 A30 1.87389 0.00000 0.00000 0.00001 0.00001 1.87390 A31 1.94019 0.00000 -0.00001 0.00001 0.00000 1.94019 A32 1.95079 0.00000 -0.00002 -0.00001 -0.00003 1.95076 A33 1.93342 0.00000 0.00004 -0.00001 0.00002 1.93344 A34 1.87700 0.00000 -0.00003 0.00000 -0.00003 1.87696 A35 1.88667 0.00000 -0.00002 0.00004 0.00001 1.88668 A36 1.87280 0.00000 0.00005 -0.00002 0.00003 1.87283 A37 2.10570 0.00000 0.00001 0.00002 0.00003 2.10572 A38 2.13182 0.00000 -0.00001 -0.00001 -0.00002 2.13180 A39 2.04561 0.00000 0.00000 -0.00001 -0.00001 2.04561 A40 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A41 2.09177 0.00000 -0.00001 0.00000 -0.00001 2.09176 A42 2.06868 0.00000 0.00001 -0.00001 0.00000 2.06868 A43 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A44 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A45 2.09560 0.00000 0.00000 0.00000 0.00001 2.09560 A46 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A47 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09494 0.00000 0.00000 0.00000 0.00000 2.09495 A50 2.09570 0.00000 0.00000 0.00000 0.00000 2.09569 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A53 2.09035 0.00000 0.00001 0.00000 0.00001 2.09036 A54 2.07109 0.00000 -0.00001 0.00000 -0.00001 2.07108 A55 1.94639 0.00000 -0.00003 -0.00002 -0.00004 1.94635 A56 1.94185 0.00000 -0.00001 -0.00001 -0.00002 1.94182 A57 1.94632 0.00000 0.00003 0.00001 0.00004 1.94637 A58 1.85852 0.00000 0.00000 0.00001 0.00001 1.85853 A59 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A60 1.88348 0.00000 0.00001 0.00000 0.00001 1.88349 D1 3.10089 0.00057 0.00013 -0.00012 0.00001 3.10090 D2 0.04284 -0.00057 -0.00003 0.00014 0.00011 0.04296 D3 -0.05287 0.00057 0.00009 -0.00011 -0.00002 -0.05289 D4 -3.11091 -0.00057 -0.00007 0.00016 0.00008 -3.11083 D5 2.09205 0.00000 0.00016 0.00005 0.00021 2.09227 D6 -2.11886 0.00000 0.00013 0.00005 0.00018 -2.11868 D7 -0.01498 0.00000 0.00016 0.00005 0.00020 -0.01478 D8 -1.03766 0.00000 0.00020 0.00004 0.00024 -1.03742 D9 1.03461 0.00000 0.00018 0.00004 0.00021 1.03482 D10 3.13849 0.00000 0.00020 0.00003 0.00023 3.13872 D11 0.26180 -0.00226 0.00000 0.00000 0.00000 0.26180 D12 -1.82779 -0.00117 0.00005 -0.00011 -0.00007 -1.82786 D13 2.25004 -0.00115 0.00009 -0.00005 0.00004 2.25007 D14 -2.96206 -0.00112 0.00016 -0.00027 -0.00011 -2.96216 D15 1.23154 -0.00003 0.00020 -0.00038 -0.00017 1.23137 D16 -0.97382 -0.00002 0.00024 -0.00031 -0.00007 -0.97389 D17 1.04318 -0.00026 -0.00016 0.00012 -0.00004 1.04313 D18 -3.13521 -0.00026 -0.00016 0.00013 -0.00003 -3.13524 D19 -1.03606 -0.00026 -0.00019 0.00012 -0.00008 -1.03613 D20 -1.03732 0.00037 -0.00014 0.00014 -0.00001 -1.03733 D21 1.06748 0.00037 -0.00014 0.00015 0.00001 1.06749 D22 -3.11656 0.00037 -0.00017 0.00014 -0.00004 -3.11659 D23 -3.04888 -0.00011 -0.00024 0.00003 -0.00021 -3.04910 D24 -0.94408 -0.00011 -0.00024 0.00004 -0.00020 -0.94428 D25 1.15507 -0.00012 -0.00027 0.00003 -0.00024 1.15482 D26 1.09912 -0.00023 -0.00031 0.00023 -0.00008 1.09904 D27 -1.00007 -0.00024 -0.00031 0.00021 -0.00010 -1.00017 D28 -3.07937 -0.00024 -0.00034 0.00018 -0.00016 -3.07954 D29 3.12802 0.00035 -0.00029 0.00011 -0.00019 3.12784 D30 1.02884 0.00034 -0.00029 0.00009 -0.00020 1.02863 D31 -1.05047 0.00035 -0.00032 0.00005 -0.00027 -1.05074 D32 -1.09542 -0.00011 -0.00028 0.00027 -0.00001 -1.09543 D33 3.08858 -0.00011 -0.00028 0.00025 -0.00003 3.08855 D34 1.00927 -0.00011 -0.00031 0.00022 -0.00010 1.00917 D35 3.11231 0.00000 0.00023 0.00047 0.00071 3.11301 D36 -1.09158 0.00000 0.00025 0.00049 0.00074 -1.09084 D37 1.00514 0.00001 0.00026 0.00053 0.00079 1.00592 D38 -1.07749 0.00000 0.00024 0.00053 0.00077 -1.07672 D39 1.00181 0.00000 0.00026 0.00054 0.00080 1.00262 D40 3.09853 0.00001 0.00027 0.00058 0.00085 3.09938 D41 1.01514 0.00000 0.00024 0.00044 0.00068 1.01581 D42 3.09444 0.00000 0.00026 0.00045 0.00071 3.09515 D43 -1.09203 0.00000 0.00026 0.00049 0.00076 -1.09128 D44 3.10851 -0.00001 -0.00065 0.00000 -0.00065 3.10786 D45 -1.07714 -0.00001 -0.00071 -0.00001 -0.00071 -1.07786 D46 1.01045 -0.00001 -0.00063 -0.00005 -0.00068 1.00976 D47 0.99784 0.00000 -0.00058 0.00004 -0.00054 0.99730 D48 3.09537 0.00000 -0.00064 0.00004 -0.00060 3.09477 D49 -1.10023 0.00000 -0.00056 0.00000 -0.00057 -1.10080 D50 -1.09896 0.00001 -0.00059 0.00013 -0.00046 -1.09942 D51 0.99857 0.00001 -0.00065 0.00013 -0.00052 0.99805 D52 3.08616 0.00000 -0.00057 0.00008 -0.00049 3.08567 D53 1.24164 0.00001 -0.00015 0.00032 0.00017 1.24180 D54 -1.88816 0.00001 -0.00011 0.00034 0.00023 -1.88793 D55 -2.92782 0.00000 -0.00023 0.00024 0.00001 -2.92781 D56 0.22557 0.00000 -0.00019 0.00027 0.00007 0.22564 D57 -0.83344 0.00000 -0.00021 0.00020 -0.00002 -0.83346 D58 2.31995 0.00000 -0.00018 0.00023 0.00005 2.32000 D59 -3.12973 0.00000 0.00008 -0.00002 0.00005 -3.12967 D60 0.01579 0.00000 0.00003 0.00005 0.00008 0.01587 D61 0.00064 0.00000 0.00004 -0.00005 -0.00001 0.00063 D62 -3.13703 0.00000 0.00000 0.00002 0.00002 -3.13701 D63 3.13041 0.00000 -0.00007 0.00002 -0.00005 3.13036 D64 -0.01417 0.00000 -0.00006 -0.00002 -0.00008 -0.01425 D65 0.00023 0.00000 -0.00003 0.00005 0.00001 0.00024 D66 3.13883 0.00000 -0.00002 0.00001 -0.00002 3.13881 D67 -0.00108 0.00000 -0.00003 0.00004 0.00001 -0.00107 D68 -3.13988 0.00000 -0.00002 0.00004 0.00002 -3.13986 D69 3.13664 0.00000 0.00001 -0.00003 -0.00001 3.13662 D70 -0.00217 0.00000 0.00002 -0.00003 -0.00001 -0.00217 D71 0.00064 0.00000 0.00001 -0.00003 -0.00002 0.00062 D72 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13952 D73 3.13944 0.00000 0.00000 -0.00003 -0.00003 3.13941 D74 -0.00072 0.00000 0.00000 0.00000 -0.00001 -0.00073 D75 0.00021 0.00000 0.00000 0.00002 0.00002 0.00023 D76 -3.13966 0.00000 0.00000 0.00003 0.00003 -3.13963 D77 3.14036 0.00000 0.00000 0.00000 0.00000 3.14037 D78 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D79 -0.00065 0.00000 0.00002 -0.00004 -0.00002 -0.00067 D80 -3.13928 0.00000 0.00001 0.00000 0.00001 -3.13927 D81 3.13922 0.00000 0.00001 -0.00004 -0.00003 3.13919 D82 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.652284D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046084 -0.140468 -0.000757 2 6 0 -0.029704 0.109299 1.311474 3 6 0 1.122897 0.070844 2.283140 4 1 0 2.059284 0.073422 1.703340 5 6 0 1.079066 -1.199276 3.160997 6 1 0 1.128838 -2.102456 2.540718 7 1 0 1.912480 -1.225786 3.872230 8 1 0 0.147034 -1.252468 3.737438 9 14 0 1.202675 1.685272 3.325247 10 6 0 -0.357931 1.869341 4.385774 11 1 0 -0.308754 2.772530 5.005454 12 1 0 -1.248882 1.955532 3.752392 13 1 0 -0.513771 1.015448 5.055250 14 6 0 1.347167 3.165526 2.153412 15 1 0 1.361094 4.110382 2.709123 16 1 0 2.264004 3.121366 1.553536 17 1 0 0.502197 3.193171 1.455901 18 6 0 2.731653 1.621241 4.444883 19 6 0 4.025185 1.745052 3.901507 20 6 0 5.164629 1.686808 4.704498 21 6 0 5.038112 1.502986 6.083024 22 6 0 3.768516 1.377889 6.647843 23 6 0 2.633421 1.436414 5.836061 24 1 0 1.654691 1.338522 6.299986 25 1 0 3.660895 1.236340 7.720533 26 1 0 5.923590 1.459037 6.712102 27 1 0 6.150241 1.787234 4.256457 28 1 0 4.151015 1.893787 2.830408 29 6 0 -1.117491 -0.147758 -0.951474 30 1 0 -0.992143 0.599197 -1.747632 31 1 0 -1.218109 -1.121474 -1.450498 32 1 0 -2.059889 0.065177 -0.434868 33 1 0 1.024864 -0.347774 -0.438949 34 1 0 -1.019085 0.286274 1.742864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337938 0.000000 3 C 2.533844 1.508013 0.000000 4 H 2.646255 2.125727 1.101360 0.000000 5 C 3.490675 2.522394 1.544590 2.169181 0.000000 6 H 3.388339 2.783005 2.188519 2.510253 1.096793 7 H 4.434115 3.480230 2.197703 2.532503 1.095963 8 H 3.901389 2.787641 2.195096 3.090669 1.097178 9 Si 3.966526 2.838614 1.923208 2.441807 2.891864 10 C 4.841923 3.557640 3.138234 4.032828 3.602979 11 H 5.802896 4.562472 4.093863 4.878190 4.593834 12 H 4.489574 3.294397 3.366910 4.322605 3.965086 13 H 5.216587 3.882175 3.354929 4.329356 3.321194 14 C 4.154859 3.456177 3.105509 3.204807 4.487606 15 H 5.209838 4.460539 4.068914 4.218544 5.336309 16 H 4.239640 3.793711 3.337683 3.058483 4.759827 17 H 3.666475 3.132738 3.289152 3.495509 4.746970 18 C 5.484488 4.441769 3.108851 3.219298 3.512083 19 C 5.883544 5.081937 3.720935 3.389846 4.230489 20 C 7.188731 6.401737 4.980954 4.610111 5.234854 21 C 8.039507 7.098789 5.640838 5.486228 5.613779 22 C 7.769542 6.671779 5.268614 5.391773 5.102257 23 C 6.576421 5.415289 4.095084 4.389392 4.064339 24 H 6.668911 5.406794 4.245569 4.784697 4.077378 25 H 8.636015 7.481094 6.112696 6.334362 5.778186 26 H 9.064544 8.150477 6.677531 6.476147 6.568591 27 H 7.687693 7.048412 5.666935 5.117762 5.986325 28 H 5.385549 4.792700 3.576607 2.993218 4.371865 29 C 1.502606 2.523944 3.940794 4.145945 4.779432 30 H 2.162543 3.244136 4.582540 4.636470 5.623082 31 H 2.159238 3.248938 4.565302 4.702741 5.152567 32 H 2.160061 2.678303 4.185418 4.641076 4.937826 33 H 1.092244 2.094042 2.755834 2.415954 3.699676 34 H 2.087320 1.093751 2.219548 3.085972 2.936017 6 7 8 9 10 6 H 0.000000 7 H 1.776392 0.000000 8 H 1.765944 1.770786 0.000000 9 Si 3.868826 3.045861 3.148745 0.000000 10 C 4.624920 3.872765 3.228161 1.895808 0.000000 11 H 5.648635 4.712176 4.244551 2.507916 1.096435 12 H 4.856847 4.486575 3.498581 2.503123 1.096538 13 H 4.329244 3.508470 2.704946 2.527402 1.096184 14 C 5.286710 4.749478 4.844392 1.893470 3.093686 15 H 6.219457 5.489219 5.593883 2.507163 3.284580 16 H 5.436124 4.939397 5.327421 2.515501 4.057546 17 H 5.441798 5.230175 5.009517 2.501777 3.328138 18 C 4.478926 3.017373 3.929242 1.896169 3.100093 19 C 5.004387 3.645581 4.904294 2.881356 4.411538 20 C 5.943742 4.444361 5.894982 4.195165 5.534760 21 C 6.389802 4.701424 6.084156 4.727487 5.668523 22 C 5.995764 4.234150 5.338948 4.209236 4.731389 23 C 5.064253 3.385808 4.220951 2.900543 3.352454 24 H 5.123372 3.540640 3.943718 3.028799 2.827830 25 H 6.662533 4.891672 5.865699 5.055978 5.260443 26 H 7.285212 5.600192 7.040560 5.814551 6.711009 27 H 6.579357 5.213879 6.748901 5.035469 6.509974 28 H 5.018708 3.978463 5.172378 2.996841 4.769733 29 C 4.589362 5.797499 4.980493 5.199376 5.756027 30 H 5.494309 6.584090 5.900202 5.633018 6.295567 31 H 4.732894 6.175993 5.366139 6.045309 6.614148 32 H 4.870392 5.999782 4.900493 5.235217 5.421278 33 H 3.459499 4.488322 4.362484 4.281830 5.486864 34 H 3.310011 3.926143 2.775948 3.065509 3.150905 11 12 13 14 15 11 H 0.000000 12 H 1.766774 0.000000 13 H 1.769703 1.766801 0.000000 14 C 3.321244 3.280289 4.062831 0.000000 15 H 3.138690 3.541718 4.312545 1.096248 0.000000 16 H 4.319318 4.305172 4.940944 1.096536 1.768836 17 H 3.665230 3.141959 4.327816 1.096021 1.774696 18 C 3.299057 4.054128 3.357426 3.090704 3.329732 19 C 4.588839 5.280372 4.739786 3.499338 3.756854 20 C 5.588138 6.489364 5.728698 4.823656 4.931745 21 C 5.600168 6.720338 5.667224 5.641716 5.630469 22 C 4.611572 5.821649 4.583198 5.409111 5.364300 23 C 3.336392 4.436603 3.269816 4.266871 4.306584 24 H 2.754507 3.911735 2.521105 4.541650 4.545734 25 H 5.048727 6.353683 4.957858 6.329923 6.217992 26 H 6.593938 7.775008 6.661947 6.681123 6.623431 27 H 6.576505 7.418182 6.755944 5.421439 5.543210 28 H 5.039103 5.478390 5.242293 3.152334 3.565342 29 C 6.683347 5.154362 6.148029 5.166499 6.138005 30 H 7.127030 5.670611 6.832372 5.222697 6.142378 31 H 7.594043 6.044747 6.883842 6.160128 7.164290 32 H 6.324028 4.665224 5.782291 5.283880 6.160477 33 H 6.415322 5.295515 5.866174 4.378070 5.467958 34 H 4.162995 2.622485 3.429131 3.749372 4.606811 16 17 18 19 20 16 H 0.000000 17 H 1.765970 0.000000 18 C 3.290738 4.046659 0.000000 19 C 3.241754 4.526532 1.408478 0.000000 20 C 4.516652 5.878842 2.447666 1.395176 0.000000 21 C 5.552575 6.696381 2.831474 2.417360 1.396471 22 C 5.590638 6.396902 2.446904 2.782633 2.412707 23 C 4.616878 5.178235 1.406836 2.403074 2.783908 24 H 5.106719 5.313485 2.163604 3.396646 3.871246 25 H 6.598218 7.283692 3.426590 3.869942 3.400089 26 H 6.539626 7.747669 3.918552 3.403701 2.158327 27 H 4.918183 6.459115 3.427798 2.154908 1.087316 28 H 2.588081 4.109932 2.166887 1.088674 2.140669 29 C 5.328861 4.425003 6.860462 7.319923 8.649895 30 H 5.278403 4.384561 7.297840 7.641946 8.984359 31 H 6.257077 5.479304 7.607800 8.022036 9.301062 32 H 5.655978 4.463590 7.013713 7.658607 9.013125 33 H 4.188126 4.049930 5.535519 5.676391 6.908851 34 H 4.341919 3.293432 4.811556 5.677361 6.997934 21 22 23 24 25 21 C 0.000000 22 C 1.395186 0.000000 23 C 2.418256 1.396730 0.000000 24 H 3.394357 2.142618 1.087530 0.000000 25 H 2.156215 1.087328 2.155682 2.460335 0.000000 26 H 1.087079 2.157558 3.404874 4.290438 2.487231 27 H 2.157306 3.399839 3.871207 4.958560 4.301180 28 H 3.393991 3.871081 3.397975 4.310212 4.958405 29 C 9.492132 9.162439 7.915149 7.904283 9.997620 30 H 9.924716 9.682677 8.447370 8.503910 10.568957 31 H 10.138148 9.833431 8.629659 8.624068 10.652312 32 H 9.743296 9.265976 7.951855 7.796009 10.030431 33 H 7.878300 7.792828 6.719117 6.975207 8.719818 34 H 7.550299 6.940574 5.605166 5.387361 7.650971 26 27 28 29 30 26 H 0.000000 27 H 2.487825 0.000000 28 H 4.289356 2.458022 0.000000 29 C 10.530385 9.148042 6.799095 0.000000 30 H 10.960555 9.406070 7.006175 1.098873 0.000000 31 H 11.148584 9.763324 7.499696 1.098759 1.760698 32 H 10.805459 9.611464 7.251287 1.095599 1.774432 33 H 8.854356 7.271492 5.048377 2.211871 2.584128 34 H 8.617971 7.744046 5.522389 2.730847 3.504598 31 32 33 34 31 H 0.000000 32 H 1.774328 0.000000 33 H 2.579296 3.112273 0.000000 34 H 3.495558 2.423772 3.056150 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1937350 0.2943062 0.2894839 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1729407217 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000028 -0.000013 -0.000015 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942701629 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497294 0.002719696 -0.000495693 2 6 -0.000766607 -0.004773052 0.000723227 3 6 0.000301492 0.004966602 -0.000161456 4 1 -0.000037763 -0.002906685 -0.000076536 5 6 -0.000002495 0.000008062 -0.000005912 6 1 -0.000002496 -0.000000352 -0.000001451 7 1 -0.000002115 -0.000004092 -0.000000811 8 1 -0.000003598 0.000000824 -0.000002599 9 14 0.000003435 -0.000000179 -0.000005893 10 6 -0.000000656 -0.000000575 0.000000595 11 1 0.000001186 0.000000180 0.000001225 12 1 -0.000000621 0.000002602 0.000002348 13 1 0.000001630 -0.000000096 0.000000837 14 6 0.000004238 0.000006881 0.000009104 15 1 0.000003947 -0.000002163 0.000001798 16 1 0.000002248 -0.000000593 0.000000190 17 1 0.000002981 -0.000000462 -0.000000802 18 6 -0.000001891 0.000000248 0.000005575 19 6 0.000000416 -0.000002329 0.000000705 20 6 0.000000533 -0.000004635 0.000000934 21 6 0.000000466 -0.000006161 0.000000358 22 6 -0.000000787 -0.000005125 0.000000428 23 6 0.000002212 -0.000003423 0.000001826 24 1 -0.000000179 -0.000003740 -0.000000506 25 1 -0.000000163 -0.000006262 0.000000441 26 1 -0.000000090 -0.000007702 0.000001278 27 1 0.000000571 -0.000006134 0.000001120 28 1 0.000001449 -0.000002988 0.000001336 29 6 0.000000790 0.000005257 -0.000000532 30 1 0.000000362 0.000006630 -0.000000192 31 1 -0.000002611 0.000007009 -0.000002367 32 1 -0.000000767 0.000006195 0.000000021 33 1 0.000000761 0.000004029 0.000001195 34 1 -0.000003174 0.000002533 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004966602 RMS 0.000798428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261004 RMS 0.000271867 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 4 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.08D-08 DEPred=-1.65D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.04D-03 DXMaxT set to 3.99D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00081 0.00098 0.00175 0.00206 0.00245 Eigenvalues --- 0.00260 0.01207 0.01508 0.01865 0.02003 Eigenvalues --- 0.02084 0.02091 0.02132 0.02143 0.02146 Eigenvalues --- 0.02151 0.02158 0.02910 0.03063 0.03426 Eigenvalues --- 0.04486 0.04689 0.04983 0.05397 0.05460 Eigenvalues --- 0.05505 0.05635 0.05765 0.05851 0.05894 Eigenvalues --- 0.07148 0.07199 0.11205 0.12768 0.14491 Eigenvalues --- 0.14787 0.15826 0.15925 0.15975 0.15987 Eigenvalues --- 0.15993 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16023 0.16025 0.16123 0.16164 Eigenvalues --- 0.16557 0.16792 0.17110 0.17203 0.18412 Eigenvalues --- 0.18505 0.19071 0.19879 0.19985 0.19994 Eigenvalues --- 0.21797 0.21999 0.22016 0.23478 0.23971 Eigenvalues --- 0.28275 0.31716 0.33527 0.33858 0.33863 Eigenvalues --- 0.33994 0.34056 0.34073 0.34089 0.34123 Eigenvalues --- 0.34132 0.34136 0.34162 0.34256 0.34418 Eigenvalues --- 0.34507 0.34769 0.34940 0.35114 0.35124 Eigenvalues --- 0.35127 0.35153 0.35552 0.41355 0.41446 Eigenvalues --- 0.44750 0.45540 0.46278 0.46368 0.57922 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.12362626D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34121 -0.42332 0.05380 0.02831 Iteration 1 RMS(Cart)= 0.00023219 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52834 0.00000 0.00000 0.00000 0.00001 2.52834 R2 2.83951 0.00000 0.00000 0.00000 -0.00001 2.83951 R3 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R4 2.84973 0.00000 0.00000 0.00001 0.00001 2.84974 R5 2.06689 0.00000 0.00000 0.00001 0.00000 2.06689 R6 2.08127 0.00000 0.00000 0.00000 0.00000 2.08127 R7 2.91885 0.00000 0.00000 -0.00001 -0.00002 2.91884 R8 3.63434 0.00000 0.00003 -0.00001 0.00002 3.63435 R9 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 R10 2.07107 0.00000 -0.00001 0.00001 0.00000 2.07107 R11 2.07337 0.00000 0.00000 0.00000 0.00000 2.07337 R12 3.58256 0.00000 0.00002 0.00000 0.00002 3.58258 R13 3.57814 0.00000 -0.00001 0.00000 -0.00001 3.57813 R14 3.58324 0.00000 0.00001 0.00000 0.00001 3.58325 R15 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R16 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R17 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R18 2.07161 0.00000 0.00000 -0.00001 -0.00001 2.07160 R19 2.07215 0.00000 0.00000 0.00000 0.00000 2.07216 R20 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 R21 2.66164 0.00000 0.00000 0.00000 0.00000 2.66164 R22 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R23 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R24 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R25 2.63895 0.00000 0.00000 0.00000 0.00000 2.63895 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63944 0.00000 0.00000 0.00000 0.00000 2.63944 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R33 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 R34 2.07038 0.00000 0.00000 0.00000 0.00000 2.07038 A1 2.18658 0.00000 0.00001 -0.00001 0.00000 2.18658 A2 2.07108 0.00000 -0.00001 -0.00001 -0.00002 2.07106 A3 2.02547 0.00000 0.00000 0.00002 0.00002 2.02549 A4 2.19432 0.00003 -0.00001 0.00001 0.00000 2.19432 A5 2.05814 0.00007 0.00000 0.00000 -0.00001 2.05814 A6 2.02793 -0.00002 0.00000 0.00000 0.00000 2.02793 A7 1.88659 0.00002 -0.00003 0.00001 -0.00002 1.88656 A8 1.94495 -0.00024 0.00002 -0.00002 0.00000 1.94494 A9 1.93846 0.00027 -0.00006 0.00000 -0.00006 1.93841 A10 1.90207 -0.00078 0.00005 0.00000 0.00005 1.90212 A11 1.82144 0.00080 0.00001 0.00003 0.00003 1.82147 A12 1.96437 -0.00002 0.00001 0.00000 0.00001 1.96438 A13 1.93311 0.00000 0.00000 0.00001 0.00001 1.93311 A14 1.94673 0.00000 -0.00001 0.00002 0.00002 1.94675 A15 1.94182 0.00000 -0.00002 0.00000 -0.00002 1.94180 A16 1.88871 0.00000 0.00001 -0.00001 -0.00001 1.88870 A17 1.87104 0.00000 0.00001 -0.00001 0.00000 1.87104 A18 1.87953 0.00000 0.00001 -0.00001 0.00000 1.87953 A19 1.92888 0.00000 -0.00003 -0.00001 -0.00005 1.92883 A20 1.90083 0.00000 0.00002 -0.00001 0.00000 1.90083 A21 1.90187 0.00001 0.00005 0.00005 0.00009 1.90196 A22 1.91041 0.00001 0.00001 0.00002 0.00004 1.91044 A23 1.91425 0.00000 -0.00002 -0.00003 -0.00005 1.91420 A24 1.90742 0.00000 -0.00002 -0.00001 -0.00004 1.90738 A25 1.93823 0.00000 0.00001 -0.00001 0.00000 1.93823 A26 1.93195 0.00000 0.00002 0.00002 0.00004 1.93200 A27 1.96389 0.00000 -0.00001 -0.00002 -0.00003 1.96386 A28 1.87355 0.00000 -0.00001 0.00000 0.00000 1.87355 A29 1.87851 0.00000 -0.00001 0.00000 -0.00001 1.87850 A30 1.87390 0.00000 0.00000 0.00000 0.00001 1.87391 A31 1.94019 0.00000 0.00000 0.00001 0.00001 1.94020 A32 1.95076 0.00000 -0.00001 -0.00001 -0.00001 1.95075 A33 1.93344 0.00000 0.00000 0.00000 0.00000 1.93343 A34 1.87696 0.00000 0.00000 0.00001 0.00000 1.87697 A35 1.88668 0.00000 0.00001 0.00001 0.00003 1.88671 A36 1.87283 0.00000 0.00000 -0.00002 -0.00002 1.87281 A37 2.10572 0.00000 0.00001 -0.00001 0.00000 2.10573 A38 2.13180 0.00000 0.00000 0.00001 0.00000 2.13180 A39 2.04561 0.00000 0.00000 0.00000 0.00000 2.04560 A40 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A41 2.09176 0.00000 0.00000 0.00000 0.00000 2.09177 A42 2.06868 0.00000 0.00000 0.00000 0.00000 2.06867 A43 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A44 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A47 2.09760 0.00000 0.00000 0.00000 0.00000 2.09761 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A50 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A53 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A54 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 A55 1.94635 0.00000 -0.00001 0.00001 0.00000 1.94635 A56 1.94182 0.00000 0.00000 0.00001 0.00000 1.94183 A57 1.94637 0.00000 0.00001 -0.00001 -0.00001 1.94636 A58 1.85853 0.00000 0.00000 0.00000 0.00000 1.85853 A59 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A60 1.88349 0.00000 0.00000 0.00000 0.00000 1.88348 D1 3.10090 0.00057 -0.00006 -0.00001 -0.00007 3.10082 D2 0.04296 -0.00058 0.00006 -0.00004 0.00002 0.04297 D3 -0.05289 0.00057 -0.00005 -0.00001 -0.00006 -0.05295 D4 -3.11083 -0.00058 0.00006 -0.00004 0.00002 -3.11081 D5 2.09227 0.00000 0.00002 -0.00001 0.00000 2.09227 D6 -2.11868 0.00000 0.00001 0.00000 0.00001 -2.11866 D7 -0.01478 0.00000 0.00001 -0.00001 0.00000 -0.01477 D8 -1.03742 0.00000 0.00001 -0.00001 0.00000 -1.03742 D9 1.03482 0.00000 0.00001 0.00000 0.00000 1.03483 D10 3.13872 0.00000 0.00001 -0.00001 0.00000 3.13872 D11 0.26180 -0.00226 0.00000 0.00000 0.00000 0.26180 D12 -1.82786 -0.00117 -0.00006 0.00001 -0.00004 -1.82790 D13 2.25007 -0.00116 -0.00004 0.00003 -0.00001 2.25007 D14 -2.96216 -0.00112 -0.00012 0.00003 -0.00009 -2.96225 D15 1.23137 -0.00003 -0.00017 0.00004 -0.00013 1.23124 D16 -0.97389 -0.00002 -0.00016 0.00006 -0.00009 -0.97398 D17 1.04313 -0.00026 0.00001 0.00004 0.00006 1.04319 D18 -3.13524 -0.00026 0.00002 0.00005 0.00006 -3.13518 D19 -1.03613 -0.00026 0.00001 0.00005 0.00007 -1.03607 D20 -1.03733 0.00037 0.00000 0.00005 0.00006 -1.03727 D21 1.06749 0.00037 0.00001 0.00006 0.00006 1.06755 D22 -3.11659 0.00037 0.00000 0.00006 0.00007 -3.11653 D23 -3.04910 -0.00011 -0.00004 0.00003 -0.00002 -3.04911 D24 -0.94428 -0.00011 -0.00004 0.00003 -0.00001 -0.94429 D25 1.15482 -0.00011 -0.00004 0.00004 -0.00001 1.15481 D26 1.09904 -0.00024 -0.00011 -0.00002 -0.00012 1.09892 D27 -1.00017 -0.00024 -0.00011 -0.00003 -0.00014 -1.00031 D28 -3.07954 -0.00024 -0.00012 -0.00003 -0.00015 -3.07969 D29 3.12784 0.00035 -0.00016 0.00000 -0.00016 3.12768 D30 1.02863 0.00035 -0.00017 -0.00001 -0.00018 1.02846 D31 -1.05074 0.00035 -0.00018 -0.00001 -0.00019 -1.05093 D32 -1.09543 -0.00011 -0.00009 0.00001 -0.00008 -1.09551 D33 3.08855 -0.00011 -0.00010 0.00000 -0.00010 3.08845 D34 1.00917 -0.00011 -0.00010 0.00000 -0.00011 1.00907 D35 3.11301 0.00000 0.00009 0.00005 0.00014 3.11316 D36 -1.09084 0.00000 0.00010 0.00006 0.00016 -1.09068 D37 1.00592 0.00000 0.00011 0.00007 0.00018 1.00610 D38 -1.07672 0.00000 0.00010 0.00004 0.00014 -1.07658 D39 1.00262 0.00000 0.00011 0.00005 0.00016 1.00278 D40 3.09938 0.00000 0.00012 0.00006 0.00018 3.09956 D41 1.01581 0.00000 0.00007 0.00002 0.00009 1.01590 D42 3.09515 0.00000 0.00007 0.00003 0.00011 3.09525 D43 -1.09128 0.00000 0.00008 0.00004 0.00012 -1.09115 D44 3.10786 0.00000 -0.00011 -0.00008 -0.00019 3.10767 D45 -1.07786 0.00000 -0.00012 -0.00007 -0.00019 -1.07805 D46 1.00976 0.00000 -0.00013 -0.00010 -0.00023 1.00954 D47 0.99730 0.00000 -0.00009 -0.00007 -0.00016 0.99714 D48 3.09477 0.00000 -0.00010 -0.00006 -0.00016 3.09460 D49 -1.10080 0.00000 -0.00011 -0.00009 -0.00020 -1.10099 D50 -1.09942 0.00000 -0.00006 -0.00004 -0.00010 -1.09952 D51 0.99805 0.00000 -0.00007 -0.00003 -0.00010 0.99795 D52 3.08567 0.00000 -0.00008 -0.00006 -0.00013 3.08553 D53 1.24180 0.00000 0.00014 0.00002 0.00016 1.24196 D54 -1.88793 0.00000 0.00014 -0.00002 0.00012 -1.88781 D55 -2.92781 0.00000 0.00012 0.00001 0.00013 -2.92768 D56 0.22564 0.00000 0.00012 -0.00003 0.00010 0.22574 D57 -0.83346 0.00000 0.00010 0.00002 0.00012 -0.83334 D58 2.32000 0.00000 0.00011 -0.00002 0.00009 2.32008 D59 -3.12967 0.00000 0.00000 -0.00004 -0.00003 -3.12971 D60 0.01587 0.00000 0.00002 -0.00005 -0.00004 0.01584 D61 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D62 -3.13701 0.00000 0.00001 -0.00001 -0.00001 -3.13702 D63 3.13036 0.00000 0.00000 0.00004 0.00004 3.13040 D64 -0.01425 0.00000 -0.00001 0.00005 0.00004 -0.01421 D65 0.00024 0.00000 0.00001 0.00000 0.00001 0.00025 D66 3.13881 0.00000 -0.00001 0.00001 0.00001 3.13882 D67 -0.00107 0.00000 0.00000 -0.00001 -0.00001 -0.00108 D68 -3.13986 0.00000 0.00001 -0.00002 -0.00001 -3.13987 D69 3.13662 0.00000 -0.00001 0.00001 0.00000 3.13662 D70 -0.00217 0.00000 -0.00001 0.00000 0.00000 -0.00218 D71 0.00062 0.00000 -0.00001 0.00002 0.00001 0.00063 D72 -3.13952 0.00000 0.00000 0.00000 0.00000 -3.13951 D73 3.13941 0.00000 -0.00001 0.00002 0.00001 3.13942 D74 -0.00073 0.00000 0.00000 0.00000 0.00001 -0.00072 D75 0.00023 0.00000 0.00001 -0.00001 0.00000 0.00022 D76 -3.13963 0.00000 0.00001 -0.00002 0.00000 -3.13963 D77 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D78 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D79 -0.00067 0.00000 -0.00001 0.00000 -0.00001 -0.00067 D80 -3.13927 0.00000 0.00000 -0.00001 0.00000 -3.13928 D81 3.13919 0.00000 -0.00001 0.00001 -0.00001 3.13919 D82 0.00059 0.00000 0.00000 0.00000 0.00000 0.00058 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-6.533722D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3379 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,3) 1.508 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1014 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5446 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9232 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0968 -DE/DX = 0.0 ! ! R10 R(5,7) 1.096 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0972 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8958 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8935 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8962 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0962 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4068 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3967 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.2817 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.6639 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0511 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.7253 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.9228 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.1917 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0934 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.4373 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 111.0657 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.9807 -DE/DX = -0.0008 ! ! A11 A(4,3,9) 104.3606 -DE/DX = 0.0008 ! ! A12 A(5,3,9) 112.5503 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.7589 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5394 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2581 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.215 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2026 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6892 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5164 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9093 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9689 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4583 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6786 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2869 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0525 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.6929 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5224 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3466 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6307 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3668 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1647 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7705 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7779 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5421 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.099 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3053 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6491 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.143 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2046 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6239 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8492 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5265 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9772 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9533 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0693 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5957 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1839 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2204 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0316 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0745 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8938 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5668 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7689 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6641 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5174 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.2582 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5186 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4858 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9171 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.916 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 177.6682 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) 2.4612 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) -3.0303 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) -178.2374 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 119.8781 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.3912 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.8467 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4396 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2911 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.8356 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 14.9998 -DE/DX = -0.0023 ! ! D12 D(1,2,3,5) -104.7284 -DE/DX = -0.0012 ! ! D13 D(1,2,3,9) 128.9198 -DE/DX = -0.0012 ! ! D14 D(34,2,3,4) -169.7195 -DE/DX = -0.0011 ! ! D15 D(34,2,3,5) 70.5522 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -55.7996 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.7672 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) -179.636 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -59.366 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -59.4344 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 61.1624 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) -178.5676 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -174.7004 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.1035 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.1664 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 62.9703 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -57.3053 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -176.4445 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) 179.2119 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 58.9364 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -60.2029 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -62.7638 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 176.9606 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 57.8214 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.3625 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.5005 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.6351 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.6913 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.4456 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.5813 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.2019 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.3389 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.5255 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.0675 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.7567 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.8552 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.1411 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.317 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.0711 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.992 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.1839 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.7958 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 71.15 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -108.1704 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -167.7513 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 12.9283 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -47.7535 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 132.9261 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3171 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.9096 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.036 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7374 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3564 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8165 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0137 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8408 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0611 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9007 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7151 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1244 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0356 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.881 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.875 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0417 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0131 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8874 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9297 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0292 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0382 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8671 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8625 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00593816 RMS(Int)= 0.00512524 Iteration 2 RMS(Cart)= 0.00014186 RMS(Int)= 0.00512508 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00512508 Iteration 1 RMS(Cart)= 0.00359397 RMS(Int)= 0.00311095 Iteration 2 RMS(Cart)= 0.00217956 RMS(Int)= 0.00346203 Iteration 3 RMS(Cart)= 0.00132260 RMS(Int)= 0.00395460 Iteration 4 RMS(Cart)= 0.00080277 RMS(Int)= 0.00432280 Iteration 5 RMS(Cart)= 0.00048730 RMS(Int)= 0.00456537 Iteration 6 RMS(Cart)= 0.00029581 RMS(Int)= 0.00471849 Iteration 7 RMS(Cart)= 0.00017957 RMS(Int)= 0.00481339 Iteration 8 RMS(Cart)= 0.00010901 RMS(Int)= 0.00487166 Iteration 9 RMS(Cart)= 0.00006617 RMS(Int)= 0.00490727 Iteration 10 RMS(Cart)= 0.00004017 RMS(Int)= 0.00492898 Iteration 11 RMS(Cart)= 0.00002439 RMS(Int)= 0.00494219 Iteration 12 RMS(Cart)= 0.00001480 RMS(Int)= 0.00495021 Iteration 13 RMS(Cart)= 0.00000899 RMS(Int)= 0.00495509 Iteration 14 RMS(Cart)= 0.00000546 RMS(Int)= 0.00495805 Iteration 15 RMS(Cart)= 0.00000331 RMS(Int)= 0.00495985 Iteration 16 RMS(Cart)= 0.00000201 RMS(Int)= 0.00496095 Iteration 17 RMS(Cart)= 0.00000122 RMS(Int)= 0.00496161 Iteration 18 RMS(Cart)= 0.00000074 RMS(Int)= 0.00496201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045276 -0.149981 -0.000597 2 6 0 -0.023588 0.135854 1.304688 3 6 0 1.125404 0.075536 2.279542 4 1 0 2.063567 0.117237 1.704000 5 6 0 1.076441 -1.198072 3.152046 6 1 0 1.131476 -2.098756 2.528589 7 1 0 1.904754 -1.226666 3.869138 8 1 0 0.140339 -1.254348 3.721564 9 14 0 1.203764 1.687041 3.326287 10 6 0 -0.357146 1.866737 4.387135 11 1 0 -0.308872 2.768252 5.009318 12 1 0 -1.248128 1.953844 3.753922 13 1 0 -0.512237 1.010853 5.054242 14 6 0 1.347224 3.170763 2.158724 15 1 0 1.360130 4.114041 2.717124 16 1 0 2.264272 3.129142 1.558986 17 1 0 0.502438 3.199600 1.461035 18 6 0 2.732603 1.621172 4.446018 19 6 0 4.026117 1.747810 3.903251 20 6 0 5.165467 1.688327 4.706282 21 6 0 5.038873 1.500382 6.084245 22 6 0 3.769292 1.372416 6.648458 23 6 0 2.634294 1.432200 5.836635 24 1 0 1.655572 1.332010 6.300086 25 1 0 3.661608 1.227645 7.720712 26 1 0 5.924273 1.455459 6.713363 27 1 0 6.151065 1.790997 4.258718 28 1 0 4.152007 1.899778 2.832612 29 6 0 -1.119966 -0.161251 -0.949227 30 1 0 -0.982469 0.561944 -1.765133 31 1 0 -1.239210 -1.145909 -1.422096 32 1 0 -2.057407 0.082486 -0.437148 33 1 0 1.019350 -0.386677 -0.434461 34 1 0 -1.012708 0.320763 1.733353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337988 0.000000 3 C 2.533094 1.508033 0.000000 4 H 2.655288 2.125091 1.101425 0.000000 5 C 3.478642 2.530248 1.544583 2.191185 0.000000 6 H 3.372585 2.797425 2.188517 2.541528 1.096795 7 H 4.426258 3.485882 2.197711 2.553257 1.095966 8 H 3.883702 2.792996 2.195080 3.106544 1.097181 9 Si 3.973022 2.828328 1.923218 2.415649 2.893173 10 C 4.845749 3.550873 3.138201 4.014948 3.601898 11 H 5.808679 4.553591 4.093842 4.856076 4.593504 12 H 4.493928 3.286842 3.366822 4.306115 3.962379 13 H 5.216297 3.881180 3.354944 4.319425 3.319879 14 C 4.169541 3.437902 3.105516 3.169218 4.488511 15 H 5.224628 4.442479 4.068918 4.182784 5.337432 16 H 4.255455 3.776076 3.337774 3.022066 4.761677 17 H 3.683078 3.112505 3.289045 3.463686 4.746422 18 C 5.489179 4.435168 3.108970 3.198139 3.516443 19 C 5.889714 5.074549 3.721164 3.368542 4.235931 20 C 7.193778 6.395883 4.981192 4.593888 5.240905 21 C 8.042699 7.094689 5.641027 5.472849 5.619636 22 C 7.771481 6.668651 5.268726 5.378907 5.107225 23 C 6.578722 5.411414 4.095143 4.374189 4.068446 24 H 6.669929 5.404107 4.245536 4.771387 4.080056 25 H 8.636800 7.479174 6.112775 6.323572 5.782724 26 H 9.067375 8.146912 6.677731 6.464488 6.574624 27 H 7.693492 7.042168 5.667205 5.102518 5.992584 28 H 5.393868 4.783468 3.576879 2.968635 4.376964 29 C 1.502603 2.523975 3.939886 4.153559 4.766513 30 H 2.162565 3.244195 4.586842 4.637994 5.613859 31 H 2.159268 3.249000 4.559106 4.719783 5.127156 32 H 2.160069 2.678294 4.184584 4.644153 4.933878 33 H 1.092283 2.094134 2.755122 2.432557 3.677588 34 H 2.085069 1.093756 2.220356 3.083140 2.946879 6 7 8 9 10 6 H 0.000000 7 H 1.776393 0.000000 8 H 1.765946 1.770792 0.000000 9 Si 3.869601 3.045614 3.152601 0.000000 10 C 4.625508 3.866995 3.229806 1.895818 0.000000 11 H 5.649459 4.707390 4.247519 2.507922 1.096436 12 H 4.856699 4.479909 3.495910 2.503163 1.096538 13 H 4.330171 3.500401 2.707955 2.527393 1.096185 14 C 5.286887 4.751183 4.845684 1.893466 3.093732 15 H 6.219861 5.490620 5.596105 2.507161 3.284562 16 H 5.436385 4.943594 5.329430 2.515489 4.057577 17 H 5.441318 5.230419 5.007871 2.501771 3.328284 18 C 4.480849 3.021309 3.938691 1.896176 3.100050 19 C 5.006467 3.653608 4.913780 2.881364 4.411494 20 C 5.946212 4.453117 5.906007 4.195174 5.534703 21 C 6.392514 4.708098 6.096428 4.727497 5.668457 22 C 5.998369 4.237493 5.351252 4.209245 4.731324 23 C 5.066486 3.387158 4.232125 2.900553 3.352399 24 H 5.125331 3.538138 3.953979 3.028804 2.827781 25 H 6.665182 4.893343 5.878164 5.055987 5.260376 26 H 7.288050 5.607133 7.053213 5.814561 6.710939 27 H 6.581778 5.223909 6.759548 5.035476 6.509918 28 H 5.020389 3.987378 5.179983 2.996849 4.769705 29 C 4.573633 5.787978 4.959790 5.205375 5.759461 30 H 5.475777 6.578768 5.887568 5.654027 6.320120 31 H 4.704889 6.155338 5.326551 6.044905 6.603123 32 H 4.870564 5.996391 4.890000 5.231948 5.417393 33 H 3.423952 4.473308 4.335672 4.298551 5.497308 34 H 3.329264 3.932900 2.786302 3.052360 3.140439 11 12 13 14 15 11 H 0.000000 12 H 1.766771 0.000000 13 H 1.769697 1.766805 0.000000 14 C 3.321228 3.280457 4.062860 0.000000 15 H 3.138608 3.541808 4.312499 1.096244 0.000000 16 H 4.319271 4.305348 4.940948 1.096538 1.768837 17 H 3.665323 3.142248 4.327969 1.096022 1.774710 18 C 3.299040 4.054119 3.357292 3.090667 3.329737 19 C 4.588771 5.280379 4.739677 3.499234 3.756785 20 C 5.588064 6.489352 5.728558 4.823552 4.931677 21 C 5.600119 6.720298 5.667041 5.641645 5.630441 22 C 4.611568 5.821589 4.582984 5.409084 5.364323 23 C 3.336422 4.436553 3.269606 4.266870 4.306636 24 H 2.754617 3.911662 2.520845 4.541693 4.545833 25 H 5.048746 6.353604 4.957625 6.329913 6.218036 26 H 6.593883 7.774960 6.661758 6.681047 6.623397 27 H 6.576413 7.418180 6.755818 5.421312 5.543113 28 H 5.039021 5.478429 5.242232 3.152196 3.565232 29 C 6.689105 5.158456 6.146934 5.181573 6.153952 30 H 7.156445 5.698063 6.850293 5.256430 6.180274 31 H 7.586123 6.033217 6.864624 6.176209 7.180305 32 H 6.319391 4.660685 5.779687 5.278969 6.154870 33 H 6.430589 5.306792 5.867257 4.414463 5.505005 34 H 4.149401 2.608654 3.428556 3.724609 4.581170 16 17 18 19 20 16 H 0.000000 17 H 1.765961 0.000000 18 C 3.290632 4.046627 0.000000 19 C 3.241567 4.526415 1.408479 0.000000 20 C 4.516454 5.878726 2.447668 1.395176 0.000000 21 C 5.552408 6.696317 2.831477 2.417360 1.396471 22 C 5.590519 6.396898 2.446906 2.782633 2.412707 23 C 4.616797 5.178261 1.406838 2.403073 2.783907 24 H 5.106685 5.313570 2.163603 3.396645 3.871245 25 H 6.598114 7.283716 3.426593 3.869942 3.400089 26 H 6.539451 7.747598 3.918555 3.403703 2.158329 27 H 4.917961 6.458961 3.427799 2.154907 1.087316 28 H 2.587856 4.109758 2.166889 1.088673 2.140667 29 C 5.345175 4.442621 6.864983 7.326202 8.655195 30 H 5.308635 4.423837 7.314514 7.656552 8.996948 31 H 6.279913 5.498112 7.607023 8.028486 9.306439 32 H 5.651865 4.457836 7.011210 7.656477 9.011300 33 H 4.229025 4.089191 5.548492 5.693191 6.922657 34 H 4.319259 3.264587 4.803849 5.668746 6.991308 21 22 23 24 25 21 C 0.000000 22 C 1.395187 0.000000 23 C 2.418255 1.396729 0.000000 24 H 3.394357 2.142618 1.087530 0.000000 25 H 2.156216 1.087328 2.155681 2.460336 0.000000 26 H 1.087079 2.157557 3.404873 4.290437 2.487228 27 H 2.157308 3.399840 3.871206 4.958559 4.301181 28 H 3.393990 3.871081 3.397975 4.310211 4.958404 29 C 9.495370 9.164159 7.917164 7.904807 9.998016 30 H 9.937301 9.696629 8.463167 8.520564 10.582621 31 H 10.137176 9.826540 8.622056 8.611151 10.641556 32 H 9.741467 9.263917 7.949474 7.793449 10.028420 33 H 7.887400 7.798996 6.726292 6.979454 8.723211 34 H 7.546084 6.937705 5.601146 5.384922 7.649845 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.289356 2.458017 0.000000 29 C 10.533297 9.154336 6.807631 0.000000 30 H 10.972071 9.417253 7.020819 1.098917 0.000000 31 H 11.147569 9.773087 7.512920 1.098806 1.760782 32 H 10.803799 9.609848 7.249186 1.095641 1.774518 33 H 8.862456 7.287160 5.071014 2.211894 2.584153 34 H 8.614507 7.736840 5.511436 2.727651 3.506919 31 32 33 34 31 H 0.000000 32 H 1.774408 0.000000 33 H 2.579331 3.112323 0.000000 34 H 3.487017 2.420588 3.054365 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1943167 0.2942001 0.2893136 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.2173988011 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001350 0.003175 -0.001047 Rot= 1.000000 -0.000240 0.000004 -0.000081 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941992852 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000822811 0.003177214 -0.000848536 2 6 -0.001780315 -0.008881884 0.001148908 3 6 -0.000043120 0.010200417 0.000698708 4 1 0.000264136 -0.006472035 -0.000055039 5 6 0.001080547 0.000242876 -0.001714346 6 1 -0.000021925 -0.000138315 0.000038395 7 1 0.000010761 0.000047555 -0.000059805 8 1 0.000010843 0.000329786 -0.000255628 9 14 -0.000705395 -0.000198150 0.001015151 10 6 0.000055097 0.000292279 0.000142570 11 1 -0.000095750 0.000004952 0.000056982 12 1 -0.000000214 0.000000982 0.000002635 13 1 0.000023336 -0.000014030 -0.000004571 14 6 0.000039292 -0.000089598 -0.000103489 15 1 0.000016832 -0.000039190 0.000026530 16 1 0.000011047 0.000045491 -0.000028944 17 1 0.000014970 0.000026747 0.000002420 18 6 0.000019626 0.000080119 -0.000014980 19 6 0.000002408 -0.000015998 0.000048093 20 6 0.000015889 -0.000015656 -0.000004021 21 6 0.000006155 -0.000004558 -0.000001939 22 6 -0.000003245 -0.000014255 -0.000004738 23 6 0.000014977 -0.000014317 0.000009130 24 1 -0.000005872 0.000007901 -0.000002112 25 1 0.000000735 -0.000006419 0.000002842 26 1 0.000001357 -0.000004941 0.000000531 27 1 0.000004683 -0.000006313 0.000002710 28 1 0.000021401 0.000014063 -0.000004987 29 6 0.000019087 0.000300495 -0.000072857 30 1 -0.000056881 -0.000025902 -0.000011237 31 1 0.000082203 0.000023852 0.000054875 32 1 0.000026894 -0.000000860 -0.000010443 33 1 0.000025480 0.000156912 -0.000043526 34 1 0.000122153 0.000990779 -0.000009281 ------------------------------------------------------------------- Cartesian Forces: Max 0.010200417 RMS 0.001561163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004118176 RMS 0.000556460 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 5 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00081 0.00098 0.00175 0.00206 0.00245 Eigenvalues --- 0.00260 0.01210 0.01508 0.01865 0.02004 Eigenvalues --- 0.02084 0.02091 0.02132 0.02143 0.02146 Eigenvalues --- 0.02151 0.02158 0.02918 0.03064 0.03396 Eigenvalues --- 0.04534 0.04692 0.04981 0.05400 0.05459 Eigenvalues --- 0.05505 0.05636 0.05765 0.05851 0.05894 Eigenvalues --- 0.07148 0.07199 0.11198 0.12771 0.14475 Eigenvalues --- 0.14790 0.15825 0.15922 0.15964 0.15977 Eigenvalues --- 0.15988 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16014 0.16023 0.16024 0.16121 0.16167 Eigenvalues --- 0.16557 0.16796 0.17112 0.17174 0.18371 Eigenvalues --- 0.18509 0.19068 0.19879 0.19981 0.19993 Eigenvalues --- 0.21801 0.21999 0.22016 0.23478 0.23970 Eigenvalues --- 0.28276 0.31716 0.33527 0.33858 0.33863 Eigenvalues --- 0.33994 0.34056 0.34073 0.34089 0.34123 Eigenvalues --- 0.34132 0.34136 0.34162 0.34256 0.34418 Eigenvalues --- 0.34508 0.34769 0.34940 0.35114 0.35124 Eigenvalues --- 0.35127 0.35153 0.35552 0.41355 0.41446 Eigenvalues --- 0.44750 0.45540 0.46278 0.46368 0.57922 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.12178019D-04 EMin= 8.08159730D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02447452 RMS(Int)= 0.00034604 Iteration 2 RMS(Cart)= 0.00043135 RMS(Int)= 0.00004968 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004968 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52843 0.00018 0.00000 -0.00022 -0.00022 2.52821 R2 2.83951 -0.00004 0.00000 -0.00003 -0.00003 2.83948 R3 2.06412 0.00001 0.00000 0.00005 0.00005 2.06416 R4 2.84977 0.00025 0.00000 0.00242 0.00242 2.85219 R5 2.06690 0.00005 0.00000 -0.00012 -0.00012 2.06678 R6 2.08139 0.00001 0.00000 -0.00002 -0.00002 2.08137 R7 2.91884 -0.00155 0.00000 -0.00002 -0.00002 2.91882 R8 3.63435 0.00066 0.00000 -0.00163 -0.00163 3.63272 R9 2.07264 0.00009 0.00000 -0.00008 -0.00008 2.07256 R10 2.07108 -0.00003 0.00000 0.00022 0.00022 2.07130 R11 2.07337 -0.00016 0.00000 -0.00014 -0.00014 2.07323 R12 3.58258 0.00015 0.00000 0.00003 0.00003 3.58261 R13 3.57813 0.00003 0.00000 0.00058 0.00058 3.57871 R14 3.58325 0.00007 0.00000 -0.00024 -0.00024 3.58301 R15 2.07196 0.00003 0.00000 0.00003 0.00003 2.07199 R16 2.07216 0.00000 0.00000 0.00007 0.00007 2.07223 R17 2.07149 0.00001 0.00000 -0.00004 -0.00004 2.07145 R18 2.07160 -0.00002 0.00000 0.00006 0.00006 2.07166 R19 2.07216 0.00002 0.00000 -0.00002 -0.00002 2.07213 R20 2.07118 -0.00001 0.00000 0.00012 0.00012 2.07130 R21 2.66164 0.00003 0.00000 0.00003 0.00003 2.66166 R22 2.65854 0.00001 0.00000 -0.00008 -0.00008 2.65846 R23 2.63650 0.00001 0.00000 -0.00004 -0.00004 2.63647 R24 2.05729 0.00001 0.00000 0.00005 0.00005 2.05734 R25 2.63895 -0.00001 0.00000 0.00004 0.00004 2.63898 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63652 0.00000 0.00000 -0.00004 -0.00004 2.63648 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63944 0.00001 0.00000 0.00006 0.00006 2.63950 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 -0.00001 -0.00001 2.05512 R32 2.07665 -0.00002 0.00000 -0.00013 -0.00013 2.07652 R33 2.07644 -0.00005 0.00000 -0.00008 -0.00008 2.07636 R34 2.07046 -0.00003 0.00000 -0.00015 -0.00015 2.07031 A1 2.18656 0.00000 0.00000 0.00043 0.00043 2.18699 A2 2.07110 0.00001 0.00000 -0.00013 -0.00013 2.07097 A3 2.02547 -0.00001 0.00000 -0.00032 -0.00033 2.02514 A4 2.19307 0.00002 0.00000 -0.00182 -0.00192 2.19114 A5 2.05443 0.00031 0.00000 0.00205 0.00194 2.05637 A6 2.02911 -0.00012 0.00000 0.00268 0.00257 2.03168 A7 1.88564 0.00029 0.00000 0.00097 0.00043 1.88607 A8 1.95410 -0.00079 0.00000 -0.00854 -0.00862 1.94549 A9 1.92769 0.00086 0.00000 0.01293 0.01287 1.94056 A10 1.93199 -0.00227 0.00000 -0.02791 -0.02795 1.90405 A11 1.79053 0.00207 0.00000 0.02644 0.02638 1.81691 A12 1.96575 0.00006 0.00000 -0.00139 -0.00128 1.96447 A13 1.93311 0.00028 0.00000 -0.00041 -0.00041 1.93270 A14 1.94675 -0.00002 0.00000 -0.00010 -0.00010 1.94665 A15 1.94180 -0.00059 0.00000 -0.00036 -0.00036 1.94145 A16 1.88870 -0.00004 0.00000 0.00049 0.00049 1.88919 A17 1.87104 0.00013 0.00000 0.00001 0.00001 1.87105 A18 1.87953 0.00026 0.00000 0.00041 0.00041 1.87994 A19 1.92883 0.00029 0.00000 0.00100 0.00100 1.92983 A20 1.90083 -0.00019 0.00000 -0.00025 -0.00025 1.90057 A21 1.90196 -0.00004 0.00000 -0.00105 -0.00105 1.90091 A22 1.91044 -0.00003 0.00000 -0.00015 -0.00015 1.91030 A23 1.91420 -0.00010 0.00000 0.00024 0.00024 1.91444 A24 1.90738 0.00006 0.00000 0.00019 0.00019 1.90757 A25 1.93823 0.00017 0.00000 -0.00002 -0.00002 1.93821 A26 1.93200 -0.00001 0.00000 0.00069 0.00069 1.93268 A27 1.96386 -0.00007 0.00000 -0.00043 -0.00043 1.96343 A28 1.87355 -0.00006 0.00000 -0.00022 -0.00022 1.87332 A29 1.87850 -0.00004 0.00000 0.00017 0.00017 1.87867 A30 1.87391 0.00002 0.00000 -0.00020 -0.00020 1.87371 A31 1.94020 -0.00008 0.00000 0.00019 0.00019 1.94039 A32 1.95075 0.00008 0.00000 -0.00043 -0.00043 1.95032 A33 1.93343 0.00004 0.00000 0.00085 0.00085 1.93428 A34 1.87697 -0.00001 0.00000 0.00001 0.00001 1.87698 A35 1.88671 0.00001 0.00000 -0.00060 -0.00060 1.88611 A36 1.87281 -0.00004 0.00000 -0.00006 -0.00006 1.87275 A37 2.10573 0.00004 0.00000 -0.00033 -0.00033 2.10539 A38 2.13180 -0.00001 0.00000 0.00031 0.00031 2.13210 A39 2.04560 -0.00004 0.00000 0.00003 0.00003 2.04563 A40 2.12274 0.00003 0.00000 0.00000 0.00000 2.12274 A41 2.09177 0.00001 0.00000 0.00001 0.00001 2.09178 A42 2.06867 -0.00003 0.00000 -0.00001 -0.00001 2.06866 A43 2.09400 -0.00001 0.00000 -0.00001 -0.00001 2.09399 A44 2.09358 0.00000 0.00000 0.00001 0.00001 2.09359 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08734 -0.00001 0.00000 0.00001 0.00001 2.08734 A47 2.09761 0.00000 0.00000 -0.00004 -0.00004 2.09757 A48 2.09824 0.00001 0.00000 0.00003 0.00003 2.09827 A49 2.09495 0.00001 0.00000 0.00000 0.00000 2.09495 A50 2.09569 -0.00001 0.00000 0.00000 0.00000 2.09569 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12174 0.00001 0.00000 -0.00002 -0.00002 2.12172 A53 2.09036 -0.00001 0.00000 -0.00002 -0.00002 2.09034 A54 2.07108 0.00000 0.00000 0.00004 0.00004 2.07112 A55 1.94633 0.00012 0.00000 -0.00013 -0.00013 1.94620 A56 1.94182 -0.00015 0.00000 -0.00032 -0.00032 1.94150 A57 1.94634 0.00000 0.00000 0.00017 0.00017 1.94651 A58 1.85854 0.00001 0.00000 0.00000 0.00000 1.85855 A59 1.88353 -0.00003 0.00000 0.00017 0.00017 1.88371 A60 1.88350 0.00005 0.00000 0.00011 0.00011 1.88361 D1 3.07866 0.00111 0.00000 0.01256 0.01256 3.09122 D2 0.06513 -0.00090 0.00000 -0.01583 -0.01583 0.04930 D3 -0.07512 0.00096 0.00000 0.00938 0.00938 -0.06574 D4 -3.08864 -0.00105 0.00000 -0.01901 -0.01901 -3.10765 D5 2.09227 -0.00006 0.00000 -0.00120 -0.00120 2.09107 D6 -2.11866 -0.00007 0.00000 -0.00149 -0.00149 -2.12015 D7 -0.01477 -0.00011 0.00000 -0.00145 -0.00145 -0.01622 D8 -1.03742 0.00009 0.00000 0.00191 0.00191 -1.03551 D9 1.03483 0.00008 0.00000 0.00161 0.00161 1.03644 D10 3.13872 0.00004 0.00000 0.00166 0.00166 3.14038 D11 0.34906 -0.00412 0.00000 0.00000 0.00000 0.34906 D12 -1.78279 -0.00096 0.00000 0.03976 0.03977 -1.74302 D13 2.29466 -0.00110 0.00000 0.03806 0.03809 2.33275 D14 -2.91895 -0.00211 0.00000 0.02800 0.02800 -2.89096 D15 1.23239 0.00105 0.00000 0.06776 0.06776 1.30015 D16 -0.97335 0.00091 0.00000 0.06606 0.06608 -0.90727 D17 1.05341 -0.00083 0.00000 -0.01113 -0.01105 1.04236 D18 -3.12496 -0.00071 0.00000 -0.01086 -0.01077 -3.13573 D19 -1.02585 -0.00079 0.00000 -0.01065 -0.01056 -1.03641 D20 -1.05172 0.00091 0.00000 0.01274 0.01265 -1.03907 D21 1.05310 0.00103 0.00000 0.01302 0.01293 1.06602 D22 -3.13098 0.00095 0.00000 0.01323 0.01314 -3.11784 D23 -3.04489 -0.00026 0.00000 -0.00170 -0.00169 -3.04657 D24 -0.94007 -0.00013 0.00000 -0.00142 -0.00141 -0.94148 D25 1.15904 -0.00022 0.00000 -0.00121 -0.00120 1.15784 D26 1.10798 -0.00070 0.00000 0.00493 0.00486 1.11284 D27 -0.99124 -0.00072 0.00000 0.00466 0.00458 -0.98666 D28 -3.07063 -0.00067 0.00000 0.00519 0.00511 -3.06552 D29 3.11433 0.00106 0.00000 0.02509 0.02518 3.13952 D30 1.01511 0.00104 0.00000 0.02482 0.02491 1.04002 D31 -1.06427 0.00109 0.00000 0.02535 0.02543 -1.03884 D32 -1.09123 -0.00037 0.00000 0.00715 0.00714 -1.08408 D33 3.09273 -0.00040 0.00000 0.00688 0.00687 3.09960 D34 1.01335 -0.00034 0.00000 0.00741 0.00739 1.02074 D35 3.11316 0.00004 0.00000 0.00550 0.00550 3.11866 D36 -1.09068 0.00007 0.00000 0.00566 0.00566 -1.08502 D37 1.00610 0.00003 0.00000 0.00560 0.00560 1.01170 D38 -1.07657 -0.00002 0.00000 0.00572 0.00572 -1.07085 D39 1.00278 0.00000 0.00000 0.00588 0.00588 1.00865 D40 3.09956 -0.00004 0.00000 0.00581 0.00581 3.10537 D41 1.01590 -0.00003 0.00000 0.00602 0.00602 1.02192 D42 3.09525 0.00000 0.00000 0.00617 0.00617 3.10143 D43 -1.09115 -0.00004 0.00000 0.00611 0.00611 -1.08504 D44 3.10767 0.00012 0.00000 0.00148 0.00148 3.10915 D45 -1.07805 0.00010 0.00000 0.00133 0.00133 -1.07672 D46 1.00954 0.00013 0.00000 0.00154 0.00154 1.01107 D47 0.99714 -0.00010 0.00000 0.00050 0.00050 0.99764 D48 3.09460 -0.00012 0.00000 0.00035 0.00035 3.09495 D49 -1.10100 -0.00009 0.00000 0.00056 0.00056 -1.10044 D50 -1.09952 0.00000 0.00000 0.00017 0.00017 -1.09934 D51 0.99795 -0.00002 0.00000 0.00002 0.00002 0.99797 D52 3.08553 0.00001 0.00000 0.00023 0.00023 3.08577 D53 1.24196 -0.00016 0.00000 -0.01102 -0.01102 1.23094 D54 -1.88781 -0.00015 0.00000 -0.01114 -0.01114 -1.89895 D55 -2.92768 0.00011 0.00000 -0.01029 -0.01029 -2.93798 D56 0.22574 0.00012 0.00000 -0.01042 -0.01042 0.21532 D57 -0.83334 0.00005 0.00000 -0.01021 -0.01021 -0.84354 D58 2.32008 0.00006 0.00000 -0.01033 -0.01033 2.30975 D59 -3.12971 0.00002 0.00000 0.00009 0.00009 -3.12962 D60 0.01584 0.00002 0.00000 -0.00031 -0.00031 0.01553 D61 0.00063 0.00001 0.00000 0.00021 0.00021 0.00083 D62 -3.13702 0.00001 0.00000 -0.00019 -0.00019 -3.13720 D63 3.13040 -0.00002 0.00000 -0.00011 -0.00011 3.13029 D64 -0.01421 -0.00001 0.00000 0.00014 0.00014 -0.01407 D65 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00002 D66 3.13882 0.00000 0.00000 0.00002 0.00002 3.13884 D67 -0.00108 0.00000 0.00000 -0.00010 -0.00010 -0.00118 D68 -3.13987 0.00000 0.00000 -0.00021 -0.00021 -3.14008 D69 3.13662 0.00000 0.00000 0.00029 0.00029 3.13691 D70 -0.00218 0.00000 0.00000 0.00018 0.00018 -0.00200 D71 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D72 -3.13951 0.00000 0.00000 -0.00014 -0.00014 -3.13965 D73 3.13942 0.00000 0.00000 0.00012 0.00012 3.13954 D74 -0.00072 0.00000 0.00000 -0.00002 -0.00002 -0.00074 D75 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D76 -3.13963 0.00000 0.00000 -0.00017 -0.00017 -3.13980 D77 3.14037 0.00000 0.00000 0.00012 0.00012 3.14048 D78 0.00051 0.00000 0.00000 -0.00002 -0.00002 0.00049 D79 -0.00067 0.00000 0.00000 0.00014 0.00014 -0.00053 D80 -3.13928 0.00000 0.00000 -0.00010 -0.00010 -3.13938 D81 3.13919 0.00000 0.00000 0.00028 0.00028 3.13947 D82 0.00058 0.00000 0.00000 0.00004 0.00004 0.00062 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.122313 0.001800 NO RMS Displacement 0.024501 0.001200 NO Predicted change in Energy=-1.590247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049358 -0.178624 -0.002097 2 6 0 -0.023389 0.145854 1.293791 3 6 0 1.120983 0.095035 2.276573 4 1 0 2.062560 0.105399 1.705221 5 6 0 1.068072 -1.184462 3.140170 6 1 0 1.121963 -2.080635 2.510224 7 1 0 1.895345 -1.219626 3.858350 8 1 0 0.130840 -1.242509 3.707500 9 14 0 1.198441 1.697139 3.336153 10 6 0 -0.358852 1.865356 4.404201 11 1 0 -0.312425 2.764966 5.029302 12 1 0 -1.253410 1.950080 3.775655 13 1 0 -0.506395 1.006266 5.068862 14 6 0 1.334727 3.190946 2.180151 15 1 0 1.348501 4.129723 2.746124 16 1 0 2.249516 3.155429 1.576604 17 1 0 0.487258 3.225018 1.485860 18 6 0 2.731658 1.624326 4.449229 19 6 0 4.023209 1.745320 3.900497 20 6 0 5.165969 1.680619 4.698229 21 6 0 5.044891 1.493090 6.076763 22 6 0 3.777389 1.370776 6.646819 23 6 0 2.638900 1.435785 5.840245 24 1 0 1.661883 1.339853 6.308156 25 1 0 3.674022 1.226219 7.719525 26 1 0 5.933006 1.443990 6.701729 27 1 0 6.149948 1.778793 4.246115 28 1 0 4.144848 1.896568 2.829239 29 6 0 -1.106652 -0.184772 -0.961977 30 1 0 -0.941759 0.511776 -1.795703 31 1 0 -1.247502 -1.178521 -1.409087 32 1 0 -2.042072 0.097672 -0.466524 33 1 0 1.020969 -0.451402 -0.420066 34 1 0 -1.007927 0.385183 1.705579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337872 0.000000 3 C 2.532904 1.509314 0.000000 4 H 2.654917 2.126521 1.101416 0.000000 5 C 3.453017 2.523914 1.544574 2.170673 0.000000 6 H 3.328645 2.783665 2.188180 2.512269 1.096751 7 H 4.403907 3.481815 2.197723 2.533696 1.096084 8 H 3.859999 2.788787 2.194757 3.091523 1.097105 9 Si 3.997848 2.840879 1.922354 2.437268 2.891198 10 C 4.874418 3.569856 3.138590 4.030530 3.596565 11 H 5.840427 4.571360 4.093984 4.874768 4.590487 12 H 4.527692 3.305727 3.365439 4.322638 3.952021 13 H 5.237122 3.901893 3.357913 4.327258 3.316337 14 C 4.215256 3.450029 3.104778 3.205604 4.487419 15 H 5.272794 4.456744 4.068286 4.217646 5.336148 16 H 4.295219 3.782013 3.336099 3.058460 4.761848 17 H 3.740394 3.127123 3.289928 3.501673 4.745271 18 C 5.500878 4.442179 3.106999 3.206931 3.517164 19 C 5.892647 5.072293 3.712611 3.369379 4.230195 20 C 7.192326 6.393367 4.973973 4.590268 5.237270 21 C 8.043788 7.097840 5.638534 5.470865 5.622095 22 C 7.778621 6.678418 5.270964 5.381562 5.115294 23 C 6.591282 5.424201 4.098956 4.381839 4.077205 24 H 6.687698 5.423065 4.253917 4.782408 4.094009 25 H 8.644953 7.491869 6.117460 6.326523 5.794208 26 H 9.065951 8.149208 6.675122 6.460438 6.577312 27 H 7.687391 7.035111 5.657263 5.095403 5.985771 28 H 5.394064 4.774599 3.562965 2.967764 4.365314 29 C 1.502587 2.524136 3.940667 4.152355 4.749359 30 H 2.162403 3.243805 4.583885 4.631149 5.592806 31 H 2.158996 3.249304 4.562429 4.722698 5.104670 32 H 2.160118 2.678826 4.186824 4.643763 4.932048 33 H 1.092307 2.093968 2.753263 2.431416 3.635226 34 H 2.086117 1.093692 2.223168 3.083207 2.971802 6 7 8 9 10 6 H 0.000000 7 H 1.776767 0.000000 8 H 1.765857 1.771089 0.000000 9 Si 3.867761 3.043990 3.149476 0.000000 10 C 4.620693 3.859594 3.222424 1.895834 0.000000 11 H 5.646509 4.703439 4.243052 2.507932 1.096451 12 H 4.846687 4.468616 3.480433 2.503740 1.096577 13 H 4.327486 3.491172 2.704877 2.527063 1.096166 14 C 5.286187 4.752240 4.841245 1.893773 3.093832 15 H 6.218964 5.491049 5.591763 2.507613 3.285062 16 H 5.436854 4.947010 5.326477 2.515429 4.057484 17 H 5.440783 5.231278 5.002151 2.502755 3.328858 18 C 4.480803 3.022684 3.941213 1.896047 3.100222 19 C 4.998801 3.649724 4.910693 2.880992 4.412548 20 C 5.940403 4.451270 5.905823 4.194854 5.535723 21 C 6.393831 4.711669 6.102853 4.727341 5.668905 22 C 6.006242 4.245919 5.363411 4.209275 4.731008 23 C 5.074973 3.395878 4.244081 2.900638 3.351607 24 H 5.139605 3.550631 3.971914 3.029065 2.825698 25 H 6.677208 4.904540 5.894497 5.056107 5.259652 26 H 7.289569 5.610914 7.060298 5.814403 6.711457 27 H 6.571844 5.219437 6.756333 5.035088 6.511295 28 H 5.005771 3.978693 5.170822 2.996339 4.771247 29 C 4.540616 5.772214 4.945120 5.227711 5.792935 30 H 5.433281 6.558599 5.874796 5.685199 6.372658 31 H 4.667887 6.133928 5.299376 6.063775 6.621874 32 H 4.859748 5.995252 4.892862 5.245910 5.448109 33 H 3.354280 4.433908 4.295926 4.330924 5.526737 34 H 3.356209 3.954595 2.820258 3.041062 3.145596 11 12 13 14 15 11 H 0.000000 12 H 1.766670 0.000000 13 H 1.769806 1.766692 0.000000 14 C 3.318468 3.283875 4.062906 0.000000 15 H 3.135943 3.546931 4.311813 1.096275 0.000000 16 H 4.317074 4.308037 4.940629 1.096526 1.768857 17 H 3.661575 3.146197 4.329909 1.096087 1.774401 18 C 3.302118 4.054699 3.354241 3.091023 3.330270 19 C 4.594736 5.282066 4.735883 3.503906 3.764574 20 C 5.594481 6.490931 5.724320 4.827030 4.937802 21 C 5.604969 6.721052 5.663007 5.641951 5.631011 22 C 4.613752 5.821350 4.579697 5.406546 5.359731 23 C 3.336865 4.435889 3.266864 4.263536 4.300699 24 H 2.750328 3.909587 2.519635 4.535857 4.535378 25 H 5.049435 6.352769 4.954824 6.325908 6.210724 26 H 6.599045 7.775770 6.657608 6.681368 6.624021 27 H 6.583933 7.420268 6.751341 5.426668 5.552543 28 H 5.045957 5.480854 5.238570 3.161251 3.579588 29 C 6.725115 5.198489 6.176560 5.218120 6.196181 30 H 7.214820 5.762454 6.896108 5.307331 6.242037 31 H 7.607780 6.055554 6.876508 6.216332 7.223744 32 H 6.349035 4.695688 5.815869 5.289235 6.170456 33 H 6.466728 5.342658 5.880983 4.486231 5.578418 34 H 4.146592 2.606603 3.456725 3.685859 4.545005 16 17 18 19 20 16 H 0.000000 17 H 1.765964 0.000000 18 C 3.290701 4.047357 0.000000 19 C 3.245747 4.530224 1.408492 0.000000 20 C 4.519436 5.881736 2.447661 1.395157 0.000000 21 C 5.552380 6.696864 2.831455 2.417352 1.396490 22 C 5.588065 6.395208 2.446885 2.782624 2.412709 23 C 4.613830 5.176059 1.406797 2.403070 2.783922 24 H 5.101883 5.309250 2.163551 3.396628 3.871254 25 H 6.594433 7.280745 3.426569 3.869932 3.400091 26 H 6.539421 7.748130 3.918534 3.403678 2.158321 27 H 4.922883 6.463484 3.427801 2.154899 1.087317 28 H 2.597327 4.116723 2.166931 1.088699 2.140665 29 C 5.372634 4.489891 6.876526 7.326962 8.652363 30 H 5.342808 4.491372 7.330139 7.656319 8.991200 31 H 6.318751 5.548087 7.616399 8.032492 9.306267 32 H 5.651723 4.470973 7.020241 7.653315 9.007566 33 H 4.301773 4.175340 5.562835 5.701429 6.922679 34 H 4.278064 3.216911 4.800790 5.655083 6.982199 21 22 23 24 25 21 C 0.000000 22 C 1.395165 0.000000 23 C 2.418267 1.396763 0.000000 24 H 3.394373 2.142665 1.087523 0.000000 25 H 2.156194 1.087327 2.155711 2.460402 0.000000 26 H 1.087079 2.157558 3.404901 4.290481 2.487236 27 H 2.157324 3.399837 3.871222 4.958569 4.301177 28 H 3.394007 3.871099 3.397993 4.310210 4.958422 29 C 9.497398 9.174278 7.932565 7.927427 10.010705 30 H 9.938746 9.710017 8.484257 8.552029 10.599784 31 H 10.137538 9.830874 8.630848 8.623374 10.645926 32 H 9.746119 9.278285 7.967269 7.820395 10.047822 33 H 7.885543 7.801221 6.735775 6.992019 8.723878 34 H 7.547935 6.948849 5.612359 5.405830 7.667824 26 27 28 29 30 26 H 0.000000 27 H 2.487810 0.000000 28 H 4.289349 2.458014 0.000000 29 C 10.532902 9.145384 6.803201 0.000000 30 H 10.969857 9.402191 7.012938 1.098848 0.000000 31 H 11.145519 9.769815 7.516450 1.098765 1.760697 32 H 10.807325 9.599183 7.237130 1.095563 1.774510 33 H 8.856668 7.283779 5.082279 2.211681 2.583097 34 H 8.617374 7.722153 5.486163 2.729551 3.504194 31 32 33 34 31 H 0.000000 32 H 1.774383 0.000000 33 H 2.579308 3.112211 0.000000 34 H 3.493381 2.422839 3.055267 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1885547 0.2941776 0.2885454 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.7857857211 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001605 0.003093 0.001067 Rot= 1.000000 -0.000269 -0.000188 -0.000340 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942153351 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000777030 0.003193308 -0.000748896 2 6 -0.001246876 -0.005629440 0.001046859 3 6 0.000432065 0.005894543 -0.000207274 4 1 -0.000039833 -0.003506493 -0.000154245 5 6 0.000044135 0.000049691 -0.000028183 6 1 0.000006131 -0.000010438 0.000013733 7 1 -0.000004725 -0.000018982 -0.000009921 8 1 -0.000012192 0.000000289 -0.000011252 9 14 -0.000028669 0.000002130 -0.000000174 10 6 -0.000000908 0.000013728 0.000007203 11 1 -0.000011302 -0.000004300 0.000002300 12 1 0.000002840 0.000005791 -0.000003585 13 1 0.000006992 -0.000001617 0.000003722 14 6 0.000013523 0.000017256 0.000034191 15 1 0.000008538 -0.000014661 0.000005512 16 1 0.000001549 -0.000000932 -0.000007602 17 1 0.000005883 0.000009329 -0.000009509 18 6 -0.000001816 0.000022304 0.000020213 19 6 0.000002502 -0.000018033 -0.000003297 20 6 0.000001326 0.000003526 0.000000687 21 6 0.000000884 -0.000011977 -0.000003199 22 6 -0.000008191 0.000001409 0.000000771 23 6 0.000013871 -0.000011007 0.000005534 24 1 -0.000004538 -0.000002520 -0.000001906 25 1 -0.000001264 -0.000002622 0.000001433 26 1 -0.000001611 -0.000006530 0.000003719 27 1 -0.000000033 -0.000003848 0.000002193 28 1 0.000003712 0.000000801 0.000004054 29 6 0.000029183 -0.000012779 -0.000008605 30 1 -0.000003780 0.000014041 0.000000627 31 1 -0.000005569 0.000014976 0.000000949 32 1 -0.000009970 0.000002824 0.000008334 33 1 0.000013667 -0.000029431 0.000019944 34 1 0.000017445 0.000039663 0.000015669 ------------------------------------------------------------------- Cartesian Forces: Max 0.005894543 RMS 0.000954948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002709997 RMS 0.000325988 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 5 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-04 DEPred=-1.59D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 6.7070D-01 4.1741D-01 Trust test= 1.01D+00 RLast= 1.39D-01 DXMaxT set to 4.17D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00098 0.00175 0.00206 0.00245 Eigenvalues --- 0.00261 0.01192 0.01508 0.01871 0.02004 Eigenvalues --- 0.02084 0.02092 0.02132 0.02143 0.02146 Eigenvalues --- 0.02151 0.02158 0.02911 0.03058 0.03401 Eigenvalues --- 0.04492 0.04692 0.04975 0.05399 0.05464 Eigenvalues --- 0.05509 0.05635 0.05762 0.05849 0.05892 Eigenvalues --- 0.07149 0.07200 0.11211 0.12776 0.14489 Eigenvalues --- 0.14788 0.15824 0.15912 0.15974 0.15983 Eigenvalues --- 0.15987 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16013 0.16022 0.16025 0.16123 0.16163 Eigenvalues --- 0.16556 0.16793 0.17109 0.17217 0.18421 Eigenvalues --- 0.18489 0.19075 0.19877 0.19985 0.19994 Eigenvalues --- 0.21798 0.21999 0.22016 0.23478 0.23971 Eigenvalues --- 0.28246 0.31712 0.33527 0.33858 0.33862 Eigenvalues --- 0.33994 0.34056 0.34073 0.34089 0.34122 Eigenvalues --- 0.34132 0.34136 0.34162 0.34256 0.34420 Eigenvalues --- 0.34508 0.34769 0.34940 0.35114 0.35124 Eigenvalues --- 0.35127 0.35153 0.35552 0.41355 0.41446 Eigenvalues --- 0.44750 0.45540 0.46278 0.46368 0.57927 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.61910552D-07 EMin= 8.08071891D-04 Quartic linear search produced a step of 0.02969. Iteration 1 RMS(Cart)= 0.00145597 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52821 -0.00003 -0.00001 -0.00004 -0.00005 2.52816 R2 2.83948 -0.00001 0.00000 -0.00004 -0.00004 2.83944 R3 2.06416 0.00001 0.00000 0.00003 0.00003 2.06419 R4 2.85219 0.00002 0.00007 0.00008 0.00015 2.85234 R5 2.06678 0.00000 0.00000 -0.00003 -0.00004 2.06674 R6 2.08137 0.00001 0.00000 0.00002 0.00002 2.08139 R7 2.91882 -0.00003 0.00000 0.00003 0.00003 2.91885 R8 3.63272 0.00005 -0.00005 0.00013 0.00008 3.63281 R9 2.07256 0.00000 0.00000 -0.00001 -0.00002 2.07254 R10 2.07130 -0.00001 0.00001 -0.00003 -0.00002 2.07128 R11 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 R12 3.58261 0.00001 0.00000 0.00005 0.00005 3.58265 R13 3.57871 0.00000 0.00002 -0.00001 0.00001 3.57872 R14 3.58301 0.00002 -0.00001 0.00007 0.00006 3.58307 R15 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R16 2.07223 0.00000 0.00000 -0.00001 -0.00001 2.07222 R17 2.07145 0.00000 0.00000 0.00001 0.00001 2.07146 R18 2.07166 -0.00001 0.00000 -0.00003 -0.00003 2.07163 R19 2.07213 0.00000 0.00000 0.00002 0.00002 2.07215 R20 2.07130 0.00000 0.00000 0.00000 0.00001 2.07131 R21 2.66166 0.00001 0.00000 0.00001 0.00001 2.66168 R22 2.65846 0.00000 0.00000 0.00000 0.00000 2.65846 R23 2.63647 0.00000 0.00000 0.00000 0.00000 2.63646 R24 2.05734 0.00000 0.00000 -0.00001 -0.00001 2.05734 R25 2.63898 0.00000 0.00000 0.00000 0.00000 2.63898 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63648 0.00000 0.00000 0.00001 0.00000 2.63648 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63950 -0.00001 0.00000 -0.00001 -0.00001 2.63949 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R32 2.07652 0.00000 0.00000 0.00003 0.00002 2.07654 R33 2.07636 -0.00001 0.00000 -0.00004 -0.00004 2.07632 R34 2.07031 0.00001 0.00000 0.00004 0.00003 2.07035 A1 2.18699 0.00000 0.00001 0.00001 0.00002 2.18701 A2 2.07097 -0.00002 0.00000 -0.00013 -0.00014 2.07083 A3 2.02514 0.00002 -0.00001 0.00013 0.00013 2.02526 A4 2.19114 0.00001 -0.00006 -0.00017 -0.00023 2.19092 A5 2.05637 0.00015 0.00006 0.00025 0.00030 2.05667 A6 2.03168 -0.00004 0.00008 -0.00003 0.00005 2.03172 A7 1.88607 0.00001 0.00001 -0.00020 -0.00020 1.88587 A8 1.94549 -0.00028 -0.00026 0.00013 -0.00013 1.94536 A9 1.94056 0.00034 0.00038 -0.00013 0.00025 1.94081 A10 1.90405 -0.00095 -0.00083 0.00016 -0.00067 1.90338 A11 1.81691 0.00098 0.00078 0.00016 0.00094 1.81785 A12 1.96447 -0.00006 -0.00004 -0.00012 -0.00016 1.96431 A13 1.93270 0.00002 -0.00001 0.00004 0.00003 1.93273 A14 1.94665 0.00002 0.00000 0.00006 0.00006 1.94671 A15 1.94145 -0.00001 -0.00001 -0.00001 -0.00002 1.94142 A16 1.88919 -0.00002 0.00001 -0.00013 -0.00012 1.88908 A17 1.87105 -0.00001 0.00000 -0.00002 -0.00002 1.87103 A18 1.87994 0.00000 0.00001 0.00006 0.00007 1.88001 A19 1.92983 -0.00002 0.00003 -0.00021 -0.00018 1.92965 A20 1.90057 0.00002 -0.00001 0.00033 0.00033 1.90090 A21 1.90091 0.00001 -0.00003 0.00024 0.00020 1.90112 A22 1.91030 0.00001 0.00000 0.00007 0.00006 1.91036 A23 1.91444 0.00000 0.00001 -0.00011 -0.00010 1.91434 A24 1.90757 -0.00002 0.00001 -0.00032 -0.00031 1.90726 A25 1.93821 0.00002 0.00000 0.00009 0.00009 1.93830 A26 1.93268 -0.00001 0.00002 -0.00003 -0.00001 1.93268 A27 1.96343 -0.00001 -0.00001 -0.00004 -0.00005 1.96338 A28 1.87332 -0.00001 -0.00001 -0.00002 -0.00003 1.87329 A29 1.87867 -0.00001 0.00001 -0.00005 -0.00005 1.87862 A30 1.87371 0.00001 -0.00001 0.00004 0.00004 1.87375 A31 1.94039 -0.00002 0.00001 -0.00010 -0.00010 1.94030 A32 1.95032 0.00000 -0.00001 -0.00006 -0.00007 1.95025 A33 1.93428 0.00002 0.00003 0.00019 0.00022 1.93450 A34 1.87698 0.00000 0.00000 -0.00001 -0.00001 1.87697 A35 1.88611 0.00000 -0.00002 0.00004 0.00002 1.88613 A36 1.87275 -0.00001 0.00000 -0.00007 -0.00007 1.87268 A37 2.10539 0.00000 -0.00001 -0.00002 -0.00003 2.10536 A38 2.13210 0.00001 0.00001 0.00003 0.00004 2.13214 A39 2.04563 0.00000 0.00000 -0.00001 -0.00001 2.04562 A40 2.12274 0.00000 0.00000 0.00001 0.00001 2.12274 A41 2.09178 0.00000 0.00000 0.00001 0.00001 2.09179 A42 2.06866 0.00000 0.00000 -0.00002 -0.00002 2.06865 A43 2.09399 0.00000 0.00000 -0.00001 -0.00001 2.09398 A44 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A45 2.09560 0.00000 0.00000 0.00001 0.00001 2.09561 A46 2.08734 0.00000 0.00000 0.00000 0.00000 2.08735 A47 2.09757 0.00000 0.00000 0.00001 0.00001 2.09757 A48 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A49 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A50 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12172 0.00000 0.00000 0.00001 0.00001 2.12173 A53 2.09034 0.00000 0.00000 -0.00002 -0.00002 2.09032 A54 2.07112 0.00000 0.00000 0.00001 0.00001 2.07113 A55 1.94620 0.00000 0.00000 0.00000 0.00000 1.94620 A56 1.94150 0.00001 -0.00001 0.00008 0.00007 1.94157 A57 1.94651 -0.00001 0.00001 -0.00008 -0.00007 1.94644 A58 1.85855 0.00000 0.00000 0.00006 0.00006 1.85861 A59 1.88371 0.00000 0.00001 -0.00005 -0.00005 1.88366 A60 1.88361 0.00000 0.00000 -0.00002 -0.00001 1.88360 D1 3.09122 0.00070 0.00037 0.00050 0.00087 3.09209 D2 0.04930 -0.00069 -0.00047 -0.00020 -0.00067 0.04864 D3 -0.06574 0.00071 0.00028 0.00120 0.00148 -0.06426 D4 -3.10765 -0.00067 -0.00056 0.00051 -0.00006 -3.10771 D5 2.09107 0.00000 -0.00004 -0.00163 -0.00167 2.08940 D6 -2.12015 0.00001 -0.00004 -0.00150 -0.00154 -2.12170 D7 -0.01622 0.00000 -0.00004 -0.00151 -0.00156 -0.01778 D8 -1.03551 -0.00001 0.00006 -0.00232 -0.00226 -1.03778 D9 1.03644 0.00000 0.00005 -0.00218 -0.00214 1.03431 D10 3.14038 -0.00001 0.00005 -0.00220 -0.00215 3.13822 D11 0.34906 -0.00271 0.00000 0.00000 0.00000 0.34906 D12 -1.74302 -0.00138 0.00118 -0.00015 0.00103 -1.74199 D13 2.33275 -0.00135 0.00113 0.00001 0.00114 2.33389 D14 -2.89096 -0.00134 0.00083 0.00070 0.00153 -2.88942 D15 1.30015 -0.00001 0.00201 0.00055 0.00256 1.30271 D16 -0.90727 0.00002 0.00196 0.00071 0.00267 -0.90460 D17 1.04236 -0.00032 -0.00033 0.00072 0.00039 1.04275 D18 -3.13573 -0.00032 -0.00032 0.00062 0.00031 -3.13542 D19 -1.03641 -0.00031 -0.00031 0.00073 0.00042 -1.03600 D20 -1.03907 0.00045 0.00038 0.00078 0.00115 -1.03792 D21 1.06602 0.00045 0.00038 0.00069 0.00107 1.06709 D22 -3.11784 0.00046 0.00039 0.00079 0.00118 -3.11667 D23 -3.04657 -0.00013 -0.00005 0.00056 0.00051 -3.04607 D24 -0.94148 -0.00013 -0.00004 0.00046 0.00042 -0.94106 D25 1.15784 -0.00013 -0.00004 0.00057 0.00053 1.15837 D26 1.11284 -0.00029 0.00014 -0.00142 -0.00128 1.11156 D27 -0.98666 -0.00030 0.00014 -0.00158 -0.00145 -0.98811 D28 -3.06552 -0.00029 0.00015 -0.00153 -0.00138 -3.06690 D29 3.13952 0.00043 0.00075 -0.00162 -0.00087 3.13864 D30 1.04002 0.00042 0.00074 -0.00179 -0.00105 1.03897 D31 -1.03884 0.00043 0.00076 -0.00174 -0.00098 -1.03982 D32 -1.08408 -0.00014 0.00021 -0.00140 -0.00118 -1.08527 D33 3.09960 -0.00015 0.00020 -0.00156 -0.00136 3.09824 D34 1.02074 -0.00014 0.00022 -0.00151 -0.00129 1.01945 D35 3.11866 -0.00001 0.00016 0.00039 0.00055 3.11921 D36 -1.08502 0.00000 0.00017 0.00040 0.00057 -1.08445 D37 1.01170 -0.00001 0.00017 0.00041 0.00058 1.01228 D38 -1.07085 0.00002 0.00017 0.00071 0.00088 -1.06997 D39 1.00865 0.00002 0.00017 0.00073 0.00090 1.00956 D40 3.10537 0.00002 0.00017 0.00074 0.00091 3.10628 D41 1.02192 -0.00001 0.00018 0.00029 0.00047 1.02239 D42 3.10143 -0.00001 0.00018 0.00031 0.00049 3.10192 D43 -1.08504 -0.00001 0.00018 0.00032 0.00050 -1.08454 D44 3.10915 0.00000 0.00004 0.00127 0.00131 3.11046 D45 -1.07672 0.00000 0.00004 0.00115 0.00119 -1.07554 D46 1.01107 0.00000 0.00005 0.00115 0.00120 1.01227 D47 0.99764 0.00000 0.00001 0.00127 0.00129 0.99892 D48 3.09495 0.00000 0.00001 0.00115 0.00117 3.09612 D49 -1.10044 0.00000 0.00002 0.00116 0.00118 -1.09926 D50 -1.09934 0.00001 0.00001 0.00156 0.00157 -1.09778 D51 0.99797 0.00001 0.00000 0.00144 0.00144 0.99942 D52 3.08577 0.00001 0.00001 0.00145 0.00145 3.08722 D53 1.23094 0.00001 -0.00033 0.00101 0.00068 1.23163 D54 -1.89895 0.00001 -0.00033 0.00103 0.00069 -1.89825 D55 -2.93798 0.00000 -0.00031 0.00084 0.00053 -2.93745 D56 0.21532 0.00000 -0.00031 0.00085 0.00054 0.21586 D57 -0.84354 -0.00001 -0.00030 0.00066 0.00035 -0.84319 D58 2.30975 -0.00001 -0.00031 0.00067 0.00036 2.31011 D59 -3.12962 0.00000 0.00000 -0.00019 -0.00018 -3.12980 D60 0.01553 0.00000 -0.00001 0.00009 0.00008 0.01561 D61 0.00083 0.00000 0.00001 -0.00020 -0.00019 0.00064 D62 -3.13720 0.00000 -0.00001 0.00008 0.00008 -3.13713 D63 3.13029 0.00000 0.00000 0.00016 0.00015 3.13044 D64 -0.01407 0.00000 0.00000 0.00005 0.00006 -0.01402 D65 0.00002 0.00000 -0.00001 0.00017 0.00016 0.00018 D66 3.13884 0.00000 0.00000 0.00007 0.00007 3.13891 D67 -0.00118 0.00000 0.00000 0.00017 0.00017 -0.00101 D68 -3.14008 0.00000 -0.00001 0.00017 0.00016 -3.13992 D69 3.13691 0.00000 0.00001 -0.00011 -0.00010 3.13681 D70 -0.00200 0.00000 0.00001 -0.00011 -0.00010 -0.00210 D71 0.00064 0.00000 0.00000 -0.00011 -0.00011 0.00053 D72 -3.13965 0.00000 0.00000 -0.00001 -0.00001 -3.13966 D73 3.13954 0.00000 0.00000 -0.00010 -0.00010 3.13944 D74 -0.00074 0.00000 0.00000 0.00000 -0.00001 -0.00075 D75 0.00020 0.00000 0.00000 0.00008 0.00008 0.00028 D76 -3.13980 0.00000 0.00000 0.00009 0.00008 -3.13971 D77 3.14048 0.00000 0.00000 -0.00002 -0.00002 3.14047 D78 0.00049 0.00000 0.00000 -0.00001 -0.00001 0.00048 D79 -0.00053 0.00000 0.00000 -0.00011 -0.00011 -0.00064 D80 -3.13938 0.00000 0.00000 -0.00001 -0.00001 -3.13939 D81 3.13947 0.00000 0.00001 -0.00012 -0.00011 3.13935 D82 0.00062 0.00000 0.00000 -0.00002 -0.00002 0.00060 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005760 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-2.992824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048025 -0.179901 -0.001878 2 6 0 -0.023951 0.145692 1.293745 3 6 0 1.121249 0.095522 2.275718 4 1 0 2.062267 0.105319 1.703421 5 6 0 1.069530 -1.184050 3.139305 6 1 0 1.123797 -2.080179 2.509343 7 1 0 1.897110 -1.218770 3.857136 8 1 0 0.132527 -1.242744 3.706949 9 14 0 1.198898 1.697478 3.335589 10 6 0 -0.358712 1.865640 4.403228 11 1 0 -0.312699 2.765369 5.028185 12 1 0 -1.253124 1.950043 3.774437 13 1 0 -0.506202 1.006653 5.068042 14 6 0 1.336127 3.191791 2.180343 15 1 0 1.351338 4.130163 2.746922 16 1 0 2.250566 3.155571 1.576289 17 1 0 0.488384 3.227358 1.486454 18 6 0 2.731698 1.624362 4.449273 19 6 0 4.023437 1.745990 3.901104 20 6 0 5.165903 1.681305 4.699257 21 6 0 5.044338 1.492950 6.077636 22 6 0 3.776649 1.369926 6.647129 23 6 0 2.638464 1.434962 5.840138 24 1 0 1.661285 1.338458 6.307597 25 1 0 3.672903 1.224801 7.719721 26 1 0 5.932213 1.443845 6.702943 27 1 0 6.150022 1.780128 4.247592 28 1 0 4.145458 1.897982 2.829999 29 6 0 -1.108304 -0.185781 -0.961340 30 1 0 -0.943811 0.511189 -1.794807 31 1 0 -1.249297 -1.179327 -1.408801 32 1 0 -2.043551 0.096406 -0.465376 33 1 0 1.019213 -0.454450 -0.419715 34 1 0 -1.007877 0.386925 1.705834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337846 0.000000 3 C 2.532807 1.509395 0.000000 4 H 2.654536 2.126446 1.101424 0.000000 5 C 3.452364 2.523886 1.544591 2.170199 0.000000 6 H 3.327848 2.783793 2.188210 2.511302 1.096743 7 H 4.403447 3.481839 2.197772 2.533570 1.096073 8 H 3.859038 2.788511 2.194756 3.091165 1.097105 9 Si 3.998468 2.841219 1.922398 2.438103 2.891101 10 C 4.873872 3.569197 3.138455 4.030984 3.596941 11 H 5.840057 4.570790 4.093942 4.875488 4.590896 12 H 4.526611 3.304600 3.364975 4.322492 3.952296 13 H 5.236331 3.901171 3.357950 4.327830 3.316946 14 C 4.217771 3.451751 3.105180 3.206406 4.487612 15 H 5.275526 4.458604 4.068574 4.218256 5.336125 16 H 4.297344 3.783204 3.335934 3.058701 4.761320 17 H 3.744124 3.129903 3.291178 3.503043 4.746595 18 C 5.501837 4.442682 3.107287 3.208634 3.516532 19 C 5.894593 5.073522 3.713303 3.371617 4.229780 20 C 7.194263 6.394545 4.974682 4.592528 5.236791 21 C 8.045002 7.098470 5.638972 5.472844 5.621318 22 C 7.779067 6.678475 5.271098 5.383176 5.114305 23 C 6.591457 5.424053 4.098918 4.383193 4.076184 24 H 6.687114 5.422308 4.253537 4.783290 4.092835 25 H 8.645000 7.491620 6.117465 6.327974 5.793128 26 H 9.067240 8.149878 6.675602 6.462457 6.576552 27 H 7.689868 7.036656 5.658156 5.097796 5.985487 28 H 5.396858 4.776460 3.563976 2.970270 4.365309 29 C 1.502565 2.524105 3.940633 4.151893 4.749189 30 H 2.162392 3.243284 4.583277 4.630209 5.592212 31 H 2.159011 3.249754 4.562939 4.722573 5.105119 32 H 2.160062 2.678753 4.186832 4.643436 4.931994 33 H 1.092324 2.093874 2.752860 2.430845 3.633382 34 H 2.086264 1.093672 2.223255 3.083033 2.972948 6 7 8 9 10 6 H 0.000000 7 H 1.776677 0.000000 8 H 1.765835 1.771125 0.000000 9 Si 3.867688 3.043683 3.149597 0.000000 10 C 4.621052 3.860121 3.223069 1.895859 0.000000 11 H 5.646894 4.704038 4.243685 2.508027 1.096449 12 H 4.846948 4.469025 3.481160 2.503755 1.096574 13 H 4.328090 3.492092 2.705612 2.527053 1.096171 14 C 5.286491 4.751776 4.841929 1.893778 3.093925 15 H 6.219048 5.490129 5.592431 2.507534 3.285678 16 H 5.436292 4.945912 5.326441 2.515388 4.057565 17 H 5.442426 5.231892 5.003903 2.502931 3.328576 18 C 4.480212 3.021682 3.940436 1.896078 3.100157 19 C 4.998448 3.648698 4.910134 2.881003 4.412445 20 C 5.939958 4.450237 5.905050 4.194875 5.535610 21 C 6.393012 4.710530 6.101645 4.727374 5.668817 22 C 6.005174 4.244770 5.361933 4.209321 4.730965 23 C 5.073916 3.394731 4.242679 2.900694 3.351605 24 H 5.138356 3.549618 3.970274 3.029114 2.825762 25 H 6.675992 4.903473 5.892825 5.056158 5.259631 26 H 7.288750 5.609830 7.059044 5.814436 6.711359 27 H 6.571637 5.218534 6.755760 5.035098 6.511156 28 H 5.005898 3.977967 5.170766 2.996337 4.771126 29 C 4.540558 5.772113 4.944670 5.228140 5.792134 30 H 5.432854 6.558052 5.874020 5.685020 6.371226 31 H 4.668508 6.134453 5.299468 6.064561 6.621529 32 H 4.859894 5.995215 4.892539 5.246355 5.447217 33 H 3.351613 4.432419 4.293830 4.331903 5.526506 34 H 3.358015 3.955414 2.821490 3.040314 3.143875 11 12 13 14 15 11 H 0.000000 12 H 1.766646 0.000000 13 H 1.769778 1.766717 0.000000 14 C 3.318232 3.284402 4.062980 0.000000 15 H 3.136215 3.548511 4.312118 1.096260 0.000000 16 H 4.317194 4.308247 4.940643 1.096536 1.768847 17 H 3.660468 3.146308 4.329954 1.096090 1.774408 18 C 3.302331 4.054661 3.353869 3.090711 3.329028 19 C 4.594727 5.282024 4.735609 3.503283 3.762517 20 C 5.594503 6.490872 5.723978 4.826352 4.935527 21 C 5.605198 6.720988 5.662531 5.641434 5.629103 22 C 4.614218 5.821298 4.579115 5.406247 5.358419 23 C 3.337456 4.435863 3.266267 4.263405 4.299859 24 H 2.751288 3.909567 2.518847 4.535945 4.535206 25 H 5.050024 6.352715 4.954181 6.325684 6.209632 26 H 6.599255 7.775696 6.657118 6.680810 6.621995 27 H 6.583828 7.420197 6.751053 5.425854 5.549959 28 H 5.045745 5.480818 5.238439 3.160432 3.577239 29 C 6.724335 5.197144 6.175587 5.220480 6.199066 30 H 7.213380 5.760422 6.894613 5.309008 6.244356 31 H 7.607406 6.054661 6.876059 6.218765 7.226618 32 H 6.348103 4.694333 5.814697 5.291829 6.173760 33 H 6.466903 5.341911 5.880237 4.489522 5.581807 34 H 4.144670 2.604344 3.455457 3.686026 4.545502 16 17 18 19 20 16 H 0.000000 17 H 1.765929 0.000000 18 C 3.290915 4.047264 0.000000 19 C 3.245729 4.530075 1.408500 0.000000 20 C 4.519467 5.881459 2.447670 1.395156 0.000000 21 C 5.552621 6.696554 2.831455 2.417345 1.396491 22 C 5.588459 6.394943 2.446882 2.782621 2.412714 23 C 4.614257 5.175914 1.406794 2.403069 2.783926 24 H 5.102394 5.309148 2.163538 3.396624 3.871260 25 H 6.594897 7.280454 3.426565 3.869928 3.400095 26 H 6.539657 7.747770 3.918534 3.403677 2.158327 27 H 4.922749 6.463165 3.427809 2.154897 1.087317 28 H 2.596909 4.116618 2.166940 1.088695 2.140650 29 C 5.374589 4.493399 6.877279 7.328702 8.654135 30 H 5.344258 4.493934 7.330556 7.657787 8.992810 31 H 6.320691 5.551658 7.617481 8.034569 9.308403 32 H 5.653877 4.474729 7.020785 7.654778 9.008971 33 H 4.304940 4.179829 5.564270 5.704102 6.925341 34 H 4.277807 3.217917 4.800222 5.655121 6.982232 21 22 23 24 25 21 C 0.000000 22 C 1.395167 0.000000 23 C 2.418263 1.396757 0.000000 24 H 3.394377 2.142670 1.087525 0.000000 25 H 2.156196 1.087327 2.155705 2.460411 0.000000 26 H 1.087079 2.157553 3.404893 4.290481 2.487227 27 H 2.157330 3.399845 3.871225 4.958574 4.301185 28 H 3.393992 3.871090 3.397992 4.310206 4.958413 29 C 9.498439 9.174519 7.932540 7.926625 10.010520 30 H 9.939675 9.710121 8.484011 8.551015 10.599507 31 H 10.138917 9.831420 8.631124 8.622849 10.646023 32 H 9.746769 9.278162 7.966963 7.819314 10.047235 33 H 7.887304 7.802056 6.736290 6.991674 8.724240 34 H 7.547533 6.947976 5.611297 5.404264 7.666719 26 27 28 29 30 26 H 0.000000 27 H 2.487826 0.000000 28 H 4.289339 2.457994 0.000000 29 C 10.534031 9.147736 6.805758 0.000000 30 H 10.970930 9.404427 7.015175 1.098860 0.000000 31 H 11.146995 9.772567 7.519351 1.098741 1.760729 32 H 10.808015 9.601126 7.239406 1.095580 1.774503 33 H 8.858518 7.287131 5.086058 2.211758 2.583951 34 H 8.617020 7.722504 5.486702 2.729816 3.503432 31 32 33 34 31 H 0.000000 32 H 1.774369 0.000000 33 H 2.578735 3.112242 0.000000 34 H 3.494621 2.423050 3.055317 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888229 0.2941210 0.2885155 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.7684986296 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000084 -0.000097 -0.000073 Rot= 1.000000 0.000013 0.000014 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942153676 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000772531 0.003126154 -0.000743965 2 6 -0.001187986 -0.005490649 0.001078218 3 6 0.000436216 0.005778888 -0.000235110 4 1 -0.000038233 -0.003424806 -0.000132297 5 6 0.000012948 0.000040375 0.000005801 6 1 -0.000002798 -0.000008284 0.000001452 7 1 -0.000003040 -0.000013603 -0.000000484 8 1 -0.000008661 -0.000005397 -0.000000348 9 14 -0.000006177 0.000004247 -0.000004180 10 6 0.000001147 0.000008574 0.000002563 11 1 -0.000001315 -0.000002543 -0.000000729 12 1 -0.000001909 0.000003149 -0.000001147 13 1 0.000002312 -0.000002166 -0.000002678 14 6 0.000012175 0.000001095 0.000009708 15 1 0.000002372 -0.000005697 0.000007830 16 1 -0.000000381 -0.000000196 -0.000001464 17 1 0.000002982 0.000006241 -0.000004205 18 6 0.000005082 -0.000005626 0.000002072 19 6 -0.000002524 0.000005436 0.000001289 20 6 0.000000768 -0.000006676 0.000003605 21 6 0.000001043 -0.000003054 -0.000000355 22 6 -0.000003918 -0.000004712 0.000000968 23 6 0.000004174 -0.000000893 0.000003464 24 1 -0.000002249 -0.000001350 0.000000514 25 1 -0.000000951 -0.000005310 0.000000952 26 1 -0.000001223 -0.000006511 0.000002877 27 1 0.000000371 -0.000007077 0.000002241 28 1 0.000001770 -0.000004358 0.000001822 29 6 0.000007909 -0.000002209 -0.000001195 30 1 -0.000000228 0.000005205 -0.000001259 31 1 -0.000004841 0.000006865 -0.000003393 32 1 -0.000001465 0.000006483 0.000000400 33 1 0.000003978 0.000002939 0.000005317 34 1 0.000000124 0.000005467 0.000001717 ------------------------------------------------------------------- Cartesian Forces: Max 0.005778888 RMS 0.000934298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002665571 RMS 0.000320466 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 5 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.25D-07 DEPred=-2.99D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.27D-03 DXMaxT set to 4.17D-01 ITU= 0 1 0 Eigenvalues --- 0.00080 0.00098 0.00175 0.00206 0.00247 Eigenvalues --- 0.00263 0.01182 0.01511 0.01872 0.02003 Eigenvalues --- 0.02087 0.02092 0.02133 0.02143 0.02146 Eigenvalues --- 0.02157 0.02158 0.02896 0.03059 0.03447 Eigenvalues --- 0.04491 0.04693 0.04874 0.05381 0.05444 Eigenvalues --- 0.05500 0.05631 0.05754 0.05848 0.05893 Eigenvalues --- 0.07140 0.07197 0.11091 0.12626 0.14434 Eigenvalues --- 0.14698 0.15770 0.15844 0.15949 0.15977 Eigenvalues --- 0.15986 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16011 0.16022 0.16031 0.16123 0.16167 Eigenvalues --- 0.16517 0.16802 0.17116 0.17220 0.17922 Eigenvalues --- 0.18547 0.19106 0.19840 0.19980 0.20010 Eigenvalues --- 0.21782 0.21998 0.22015 0.23477 0.23965 Eigenvalues --- 0.28248 0.31691 0.33523 0.33856 0.33863 Eigenvalues --- 0.34004 0.34056 0.34075 0.34089 0.34117 Eigenvalues --- 0.34130 0.34141 0.34163 0.34257 0.34393 Eigenvalues --- 0.34509 0.34782 0.34939 0.35112 0.35124 Eigenvalues --- 0.35127 0.35153 0.35529 0.41353 0.41448 Eigenvalues --- 0.44752 0.45540 0.46276 0.46370 0.57885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.80107480D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08717 -0.08717 Iteration 1 RMS(Cart)= 0.00021614 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52816 -0.00001 0.00000 0.00000 -0.00001 2.52815 R2 2.83944 0.00000 0.00000 0.00000 -0.00001 2.83943 R3 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R4 2.85234 0.00001 0.00001 0.00003 0.00004 2.85238 R5 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 R6 2.08139 0.00001 0.00000 0.00001 0.00001 2.08140 R7 2.91885 0.00000 0.00000 -0.00001 -0.00001 2.91885 R8 3.63281 0.00001 0.00001 0.00003 0.00004 3.63284 R9 2.07254 0.00001 0.00000 0.00002 0.00001 2.07256 R10 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R11 2.07323 0.00001 0.00000 0.00001 0.00001 2.07324 R12 3.58265 0.00000 0.00000 0.00001 0.00001 3.58267 R13 3.57872 -0.00001 0.00000 -0.00002 -0.00002 3.57870 R14 3.58307 0.00001 0.00001 0.00003 0.00004 3.58311 R15 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R16 2.07222 0.00000 0.00000 0.00001 0.00001 2.07223 R17 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 R18 2.07163 0.00000 0.00000 -0.00001 -0.00001 2.07162 R19 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R20 2.07131 0.00000 0.00000 0.00001 0.00001 2.07132 R21 2.66168 0.00000 0.00000 0.00000 0.00000 2.66168 R22 2.65846 0.00000 0.00000 0.00000 0.00000 2.65846 R23 2.63646 0.00000 0.00000 0.00000 0.00000 2.63647 R24 2.05734 0.00000 0.00000 0.00000 0.00000 2.05733 R25 2.63898 0.00000 0.00000 0.00000 0.00000 2.63898 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63648 0.00000 0.00000 0.00000 0.00000 2.63649 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63949 0.00000 0.00000 0.00000 0.00000 2.63948 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05512 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 R33 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 R34 2.07035 0.00000 0.00000 0.00001 0.00001 2.07036 A1 2.18701 0.00000 0.00000 -0.00001 -0.00001 2.18700 A2 2.07083 -0.00001 -0.00001 -0.00005 -0.00006 2.07077 A3 2.02526 0.00001 0.00001 0.00006 0.00007 2.02533 A4 2.19092 0.00002 -0.00002 -0.00006 -0.00008 2.19084 A5 2.05667 0.00011 0.00003 0.00004 0.00007 2.05674 A6 2.03172 -0.00003 0.00000 0.00001 0.00002 2.03174 A7 1.88587 0.00001 -0.00002 -0.00002 -0.00004 1.88583 A8 1.94536 -0.00027 -0.00001 0.00007 0.00005 1.94542 A9 1.94081 0.00033 0.00002 0.00004 0.00006 1.94087 A10 1.90338 -0.00092 -0.00006 0.00004 -0.00001 1.90337 A11 1.81785 0.00095 0.00008 0.00002 0.00010 1.81795 A12 1.96431 -0.00005 -0.00001 -0.00014 -0.00016 1.96415 A13 1.93273 0.00001 0.00000 0.00002 0.00002 1.93276 A14 1.94671 0.00001 0.00001 0.00010 0.00010 1.94681 A15 1.94142 0.00000 0.00000 0.00000 -0.00001 1.94142 A16 1.88908 -0.00001 -0.00001 -0.00007 -0.00008 1.88900 A17 1.87103 -0.00001 0.00000 -0.00006 -0.00006 1.87097 A18 1.88001 -0.00001 0.00001 0.00001 0.00001 1.88002 A19 1.92965 -0.00001 -0.00002 -0.00006 -0.00007 1.92958 A20 1.90090 0.00001 0.00003 0.00013 0.00016 1.90106 A21 1.90112 0.00000 0.00002 0.00002 0.00004 1.90116 A22 1.91036 0.00000 0.00001 0.00001 0.00002 1.91038 A23 1.91434 0.00000 -0.00001 -0.00001 -0.00002 1.91432 A24 1.90726 -0.00001 -0.00003 -0.00010 -0.00013 1.90713 A25 1.93830 0.00000 0.00001 0.00004 0.00005 1.93835 A26 1.93268 0.00000 0.00000 0.00001 0.00001 1.93269 A27 1.96338 -0.00001 0.00000 -0.00006 -0.00006 1.96332 A28 1.87329 0.00000 0.00000 0.00000 -0.00001 1.87329 A29 1.87862 0.00000 0.00000 0.00001 0.00000 1.87863 A30 1.87375 0.00000 0.00000 0.00000 0.00000 1.87375 A31 1.94030 -0.00001 -0.00001 -0.00008 -0.00009 1.94020 A32 1.95025 0.00000 -0.00001 0.00002 0.00001 1.95026 A33 1.93450 0.00001 0.00002 0.00006 0.00008 1.93458 A34 1.87697 0.00000 0.00000 0.00002 0.00002 1.87699 A35 1.88613 0.00000 0.00000 0.00001 0.00001 1.88614 A36 1.87268 -0.00001 -0.00001 -0.00003 -0.00003 1.87265 A37 2.10536 0.00000 0.00000 -0.00002 -0.00002 2.10534 A38 2.13214 0.00000 0.00000 0.00002 0.00003 2.13217 A39 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 A40 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A41 2.09179 0.00000 0.00000 0.00000 0.00001 2.09180 A42 2.06865 0.00000 0.00000 0.00000 -0.00001 2.06864 A43 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A44 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A47 2.09757 0.00000 0.00000 0.00001 0.00001 2.09758 A48 2.09826 0.00000 0.00000 0.00000 -0.00001 2.09826 A49 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A50 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09255 A52 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A53 2.09032 0.00000 0.00000 -0.00001 -0.00001 2.09031 A54 2.07113 0.00000 0.00000 0.00000 0.00001 2.07114 A55 1.94620 0.00000 0.00000 0.00002 0.00002 1.94622 A56 1.94157 0.00001 0.00001 0.00004 0.00004 1.94162 A57 1.94644 0.00000 -0.00001 -0.00003 -0.00003 1.94640 A58 1.85861 0.00000 0.00001 0.00000 0.00000 1.85862 A59 1.88366 0.00000 0.00000 -0.00001 -0.00001 1.88364 A60 1.88360 0.00000 0.00000 -0.00001 -0.00002 1.88358 D1 3.09209 0.00067 0.00008 -0.00010 -0.00002 3.09206 D2 0.04864 -0.00068 -0.00006 -0.00005 -0.00011 0.04853 D3 -0.06426 0.00068 0.00013 -0.00007 0.00006 -0.06420 D4 -3.10771 -0.00068 0.00000 -0.00002 -0.00003 -3.10774 D5 2.08940 0.00000 -0.00015 0.00014 -0.00001 2.08940 D6 -2.12170 0.00000 -0.00013 0.00017 0.00004 -2.12166 D7 -0.01778 0.00000 -0.00014 0.00016 0.00003 -0.01775 D8 -1.03778 0.00000 -0.00020 0.00011 -0.00008 -1.03786 D9 1.03431 0.00000 -0.00019 0.00015 -0.00004 1.03427 D10 3.13822 0.00000 -0.00019 0.00013 -0.00005 3.13817 D11 0.34906 -0.00267 0.00000 0.00000 0.00000 0.34906 D12 -1.74199 -0.00138 0.00009 -0.00008 0.00001 -1.74198 D13 2.33389 -0.00136 0.00010 0.00003 0.00013 2.33402 D14 -2.88942 -0.00132 0.00013 -0.00005 0.00009 -2.88933 D15 1.30271 -0.00004 0.00022 -0.00013 0.00010 1.30281 D16 -0.90460 -0.00001 0.00023 -0.00001 0.00022 -0.90438 D17 1.04275 -0.00031 0.00003 -0.00006 -0.00003 1.04272 D18 -3.13542 -0.00031 0.00003 -0.00007 -0.00004 -3.13547 D19 -1.03600 -0.00030 0.00004 0.00000 0.00004 -1.03596 D20 -1.03792 0.00043 0.00010 -0.00011 -0.00001 -1.03793 D21 1.06709 0.00043 0.00009 -0.00012 -0.00002 1.06706 D22 -3.11667 0.00044 0.00010 -0.00005 0.00006 -3.11661 D23 -3.04607 -0.00013 0.00004 -0.00007 -0.00003 -3.04610 D24 -0.94106 -0.00013 0.00004 -0.00008 -0.00005 -0.94110 D25 1.15837 -0.00013 0.00005 -0.00001 0.00003 1.15841 D26 1.11156 -0.00028 -0.00011 0.00015 0.00004 1.11161 D27 -0.98811 -0.00028 -0.00013 0.00009 -0.00004 -0.98815 D28 -3.06690 -0.00028 -0.00012 0.00012 0.00000 -3.06690 D29 3.13864 0.00042 -0.00008 0.00016 0.00008 3.13872 D30 1.03897 0.00041 -0.00009 0.00009 0.00000 1.03897 D31 -1.03982 0.00042 -0.00009 0.00013 0.00004 -1.03978 D32 -1.08527 -0.00013 -0.00010 0.00015 0.00005 -1.08522 D33 3.09824 -0.00014 -0.00012 0.00008 -0.00003 3.09821 D34 1.01945 -0.00013 -0.00011 0.00012 0.00001 1.01946 D35 3.11921 0.00000 0.00005 -0.00011 -0.00006 3.11915 D36 -1.08445 0.00000 0.00005 -0.00008 -0.00003 -1.08448 D37 1.01228 0.00000 0.00005 -0.00011 -0.00006 1.01221 D38 -1.06997 0.00001 0.00008 0.00003 0.00010 -1.06987 D39 1.00956 0.00001 0.00008 0.00006 0.00014 1.00969 D40 3.10628 0.00001 0.00008 0.00003 0.00011 3.10638 D41 1.02239 0.00000 0.00004 -0.00010 -0.00006 1.02234 D42 3.10192 0.00000 0.00004 -0.00007 -0.00002 3.10189 D43 -1.08454 0.00000 0.00004 -0.00010 -0.00006 -1.08460 D44 3.11046 0.00000 0.00011 0.00012 0.00023 3.11069 D45 -1.07554 0.00000 0.00010 0.00010 0.00021 -1.07533 D46 1.01227 0.00000 0.00010 0.00012 0.00023 1.01250 D47 0.99892 0.00000 0.00011 0.00010 0.00021 0.99914 D48 3.09612 0.00000 0.00010 0.00008 0.00018 3.09630 D49 -1.09926 0.00000 0.00010 0.00010 0.00021 -1.09906 D50 -1.09778 0.00000 0.00014 0.00017 0.00030 -1.09747 D51 0.99942 0.00000 0.00013 0.00015 0.00027 0.99969 D52 3.08722 0.00000 0.00013 0.00017 0.00030 3.08752 D53 1.23163 0.00001 0.00006 0.00006 0.00012 1.23175 D54 -1.89825 0.00000 0.00006 -0.00010 -0.00004 -1.89829 D55 -2.93745 0.00000 0.00005 0.00000 0.00005 -2.93740 D56 0.21586 0.00000 0.00005 -0.00016 -0.00011 0.21575 D57 -0.84319 0.00000 0.00003 -0.00005 -0.00002 -0.84321 D58 2.31011 0.00000 0.00003 -0.00021 -0.00018 2.30993 D59 -3.12980 0.00000 -0.00002 -0.00005 -0.00007 -3.12987 D60 0.01561 0.00000 0.00001 -0.00016 -0.00015 0.01546 D61 0.00064 0.00000 -0.00002 0.00010 0.00009 0.00073 D62 -3.13713 0.00000 0.00001 -0.00001 0.00000 -3.13713 D63 3.13044 0.00000 0.00001 0.00009 0.00011 3.13055 D64 -0.01402 0.00000 0.00000 0.00010 0.00010 -0.01392 D65 0.00018 0.00000 0.00001 -0.00007 -0.00005 0.00013 D66 3.13891 0.00000 0.00001 -0.00006 -0.00006 3.13885 D67 -0.00101 0.00000 0.00001 -0.00010 -0.00008 -0.00109 D68 -3.13992 0.00000 0.00001 -0.00009 -0.00007 -3.13999 D69 3.13681 0.00000 -0.00001 0.00001 0.00000 3.13681 D70 -0.00210 0.00000 -0.00001 0.00002 0.00001 -0.00209 D71 0.00053 0.00000 -0.00001 0.00005 0.00004 0.00058 D72 -3.13966 0.00000 0.00000 0.00003 0.00003 -3.13963 D73 3.13944 0.00000 -0.00001 0.00004 0.00003 3.13947 D74 -0.00075 0.00000 0.00000 0.00002 0.00002 -0.00073 D75 0.00028 0.00000 0.00001 -0.00002 -0.00001 0.00027 D76 -3.13971 0.00000 0.00001 -0.00002 -0.00001 -3.13973 D77 3.14047 0.00000 0.00000 0.00001 0.00000 3.14047 D78 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D79 -0.00064 0.00000 -0.00001 0.00002 0.00001 -0.00063 D80 -3.13939 0.00000 0.00000 0.00002 0.00002 -3.13937 D81 3.13935 0.00000 -0.00001 0.00003 0.00002 3.13937 D82 0.00060 0.00000 0.00000 0.00002 0.00002 0.00062 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.159992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3378 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1014 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5446 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9224 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0971 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8959 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8938 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8961 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0961 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4068 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.3062 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.6497 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.5303 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.8387 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.4093 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0524 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.461 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.2002 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 109.0556 -DE/DX = -0.0009 ! ! A11 A(4,3,9) 104.1551 -DE/DX = 0.0009 ! ! A12 A(5,3,9) 112.5467 -DE/DX = -0.0001 ! ! A13 A(3,5,6) 110.7374 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5383 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2354 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.2361 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2018 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7166 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5611 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9135 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9261 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4554 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6836 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.278 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0566 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.7342 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4933 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3318 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6373 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3579 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1708 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.741 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.8388 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5424 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0675 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2968 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6284 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1627 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2056 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6242 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8507 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5247 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9761 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.954 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0697 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5963 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1822 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2215 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0317 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0743 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8939 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5661 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7666 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6671 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5089 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.244 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5227 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4906 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9256 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9222 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 177.1635 -DE/DX = 0.0007 ! ! D2 D(29,1,2,34) 2.7867 -DE/DX = -0.0007 ! ! D3 D(33,1,2,3) -3.6819 -DE/DX = 0.0007 ! ! D4 D(33,1,2,34) -178.0587 -DE/DX = -0.0007 ! ! D5 D(2,1,29,30) 119.714 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.5642 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.0187 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4602 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2615 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.807 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 19.9998 -DE/DX = -0.0027 ! ! D12 D(1,2,3,5) -99.8088 -DE/DX = -0.0014 ! ! D13 D(1,2,3,9) 133.7219 -DE/DX = -0.0014 ! ! D14 D(34,2,3,4) -165.5518 -DE/DX = -0.0013 ! ! D15 D(34,2,3,5) 74.6397 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -51.8297 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.7452 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) -179.6466 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -59.3582 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -59.4685 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 61.1397 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) -178.5718 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -174.5269 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -53.9186 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.3698 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 63.6878 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -56.6144 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -175.7203 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) 179.8309 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 59.5287 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -59.5773 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -62.1814 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 177.5163 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 58.4104 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.7176 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.1343 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.9991 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.3048 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.8432 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.9766 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.5788 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.7268 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.1397 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.216 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.6237 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.9988 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.2342 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.3944 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.9831 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.8979 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.2623 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.8848 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 70.567 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -108.7619 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -168.3032 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 12.3679 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -48.3113 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 132.3598 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3245 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8945 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0367 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7443 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3613 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8032 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0106 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8461 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0578 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9042 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.726 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1204 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0305 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8891 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8768 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0429 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0158 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8924 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9355 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0272 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0368 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8741 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8716 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0343 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00594878 RMS(Int)= 0.00512454 Iteration 2 RMS(Cart)= 0.00014123 RMS(Int)= 0.00512437 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00512437 Iteration 1 RMS(Cart)= 0.00360844 RMS(Int)= 0.00310957 Iteration 2 RMS(Cart)= 0.00219100 RMS(Int)= 0.00346054 Iteration 3 RMS(Cart)= 0.00133035 RMS(Int)= 0.00395278 Iteration 4 RMS(Cart)= 0.00080766 RMS(Int)= 0.00432060 Iteration 5 RMS(Cart)= 0.00049027 RMS(Int)= 0.00456283 Iteration 6 RMS(Cart)= 0.00029757 RMS(Int)= 0.00471569 Iteration 7 RMS(Cart)= 0.00018060 RMS(Int)= 0.00481038 Iteration 8 RMS(Cart)= 0.00010961 RMS(Int)= 0.00486852 Iteration 9 RMS(Cart)= 0.00006652 RMS(Int)= 0.00490403 Iteration 10 RMS(Cart)= 0.00004037 RMS(Int)= 0.00492567 Iteration 11 RMS(Cart)= 0.00002450 RMS(Int)= 0.00493883 Iteration 12 RMS(Cart)= 0.00001487 RMS(Int)= 0.00494683 Iteration 13 RMS(Cart)= 0.00000902 RMS(Int)= 0.00495169 Iteration 14 RMS(Cart)= 0.00000547 RMS(Int)= 0.00495464 Iteration 15 RMS(Cart)= 0.00000332 RMS(Int)= 0.00495643 Iteration 16 RMS(Cart)= 0.00000202 RMS(Int)= 0.00495751 Iteration 17 RMS(Cart)= 0.00000122 RMS(Int)= 0.00495817 Iteration 18 RMS(Cart)= 0.00000074 RMS(Int)= 0.00495857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046397 -0.189165 -0.000990 2 6 0 -0.015998 0.171807 1.285771 3 6 0 1.124987 0.099957 2.271353 4 1 0 2.068062 0.148785 1.704329 5 6 0 1.067871 -1.182946 3.129637 6 1 0 1.127837 -2.076635 2.496716 7 1 0 1.889925 -1.219736 3.853693 8 1 0 0.126558 -1.244711 3.689794 9 14 0 1.200458 1.698942 3.335892 10 6 0 -0.357936 1.862331 4.403142 11 1 0 -0.313255 2.760231 5.030813 12 1 0 -1.252091 1.947648 3.774102 13 1 0 -0.504862 1.001193 5.065296 14 6 0 1.336928 3.196889 2.185291 15 1 0 1.351116 4.133479 2.754829 16 1 0 2.251661 3.163301 1.581529 17 1 0 0.489479 3.233950 1.491114 18 6 0 2.732707 1.624199 4.450262 19 6 0 4.024619 1.748862 3.903182 20 6 0 5.166708 1.683144 4.701793 21 6 0 5.044573 1.490759 6.079565 22 6 0 3.776699 1.364713 6.647986 23 6 0 2.638901 1.430771 5.840535 24 1 0 1.661560 1.331875 6.307162 25 1 0 3.672513 1.216432 7.720104 26 1 0 5.932145 1.440865 6.705240 27 1 0 6.150973 1.784311 4.250965 28 1 0 4.147084 1.904014 2.832582 29 6 0 -1.112446 -0.198713 -0.957380 30 1 0 -0.937247 0.472852 -1.809375 31 1 0 -1.273226 -1.200943 -1.378116 32 1 0 -2.040916 0.113964 -0.466896 33 1 0 1.011192 -0.492851 -0.413542 34 1 0 -0.999104 0.421056 1.695035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337889 0.000000 3 C 2.531895 1.509431 0.000000 4 H 2.666355 2.125800 1.101495 0.000000 5 C 3.439743 2.531792 1.544588 2.192120 0.000000 6 H 3.312188 2.798256 2.188230 2.542517 1.096752 7 H 4.395367 3.487572 2.197843 2.554280 1.096076 8 H 3.839595 2.793953 2.194758 3.106982 1.097114 9 Si 4.003946 2.831061 1.922418 2.411996 2.892300 10 C 4.875295 3.562696 3.138399 4.013141 3.595616 11 H 5.843571 4.562197 4.093924 4.853434 4.590275 12 H 4.528064 3.297474 3.364925 4.306192 3.949453 13 H 5.233364 3.900216 3.357790 4.317713 3.315227 14 C 4.232098 3.433754 3.105369 3.171249 4.488556 15 H 5.289809 4.440944 4.068683 4.182745 5.337142 16 H 4.313534 3.765473 3.336064 3.022597 4.763177 17 H 3.760374 3.110369 3.291589 3.472122 4.746395 18 C 5.506196 4.436082 3.107365 3.187279 3.520766 19 C 5.901251 5.066018 3.713438 3.350122 4.235119 20 C 7.199951 6.388567 4.974839 4.576096 5.242768 21 C 8.048420 7.094327 5.639145 5.459231 5.627161 22 C 7.780653 6.675397 5.271251 5.370071 5.119286 23 C 6.593078 5.420273 4.099032 4.367785 4.080272 24 H 6.686934 5.419809 4.253620 4.769803 4.095541 25 H 8.645213 7.489793 6.117621 6.316936 5.797720 26 H 9.070422 8.146261 6.675789 6.450560 6.582590 27 H 7.696725 7.030226 5.658308 5.082368 5.991654 28 H 5.406122 4.767014 3.564080 2.945525 4.370254 29 C 1.502562 2.524126 3.939548 4.161861 4.735632 30 H 2.162425 3.243341 4.587397 4.634978 5.581757 31 H 2.159069 3.249825 4.556578 4.742093 5.079459 32 H 2.160053 2.678708 4.185827 4.647486 4.927634 33 H 1.092362 2.093932 2.751915 2.452356 3.610202 34 H 2.083733 1.093673 2.224188 3.079241 2.983838 6 7 8 9 10 6 H 0.000000 7 H 1.776638 0.000000 8 H 1.765812 1.771143 0.000000 9 Si 3.868394 3.043380 3.153347 0.000000 10 C 4.621411 3.854077 3.224486 1.895867 0.000000 11 H 5.647448 4.698909 4.246330 2.508071 1.096445 12 H 4.846713 4.462165 3.478353 2.503773 1.096578 13 H 4.328550 3.483607 2.708281 2.527016 1.096172 14 C 5.286848 4.753519 4.843174 1.893767 3.093942 15 H 6.219485 5.491332 5.594517 2.507449 3.285713 16 H 5.436679 4.950211 5.328359 2.515386 4.057588 17 H 5.442523 5.232432 5.002430 2.502988 3.328568 18 C 4.481978 3.025581 3.949805 1.896099 3.100162 19 C 5.000393 3.656766 4.919542 2.881006 4.412440 20 C 5.942288 4.459069 5.916045 4.194886 5.535611 21 C 6.395619 4.717319 6.113974 4.727399 5.668824 22 C 6.007694 4.248219 5.374339 4.209357 4.730978 23 C 5.076056 3.396129 4.253910 2.900736 3.351623 24 H 5.140263 3.547165 3.980658 3.029158 2.825781 25 H 6.678582 4.905269 5.905456 5.056202 5.259652 26 H 7.291493 5.616909 7.071780 5.814462 6.711365 27 H 6.573903 5.228638 6.766347 5.035101 6.511155 28 H 5.007418 3.986885 5.178215 2.996328 4.771122 29 C 4.525068 5.762217 4.921938 5.232859 5.792443 30 H 5.413583 6.551954 5.858546 5.704985 6.392310 31 H 4.641795 6.113731 5.257854 6.062205 6.606388 32 H 4.860320 5.991473 4.880780 5.242124 5.441184 33 H 3.315355 4.416993 4.264415 4.347187 5.533701 34 H 3.377133 3.962132 2.832129 3.027124 3.134042 11 12 13 14 15 11 H 0.000000 12 H 1.766643 0.000000 13 H 1.769778 1.766723 0.000000 14 C 3.318249 3.284501 4.062967 0.000000 15 H 3.136247 3.548726 4.312091 1.096256 0.000000 16 H 4.317270 4.308302 4.940624 1.096536 1.768859 17 H 3.660364 3.146375 4.329977 1.096095 1.774414 18 C 3.302347 4.054680 3.353843 3.090574 3.328629 19 C 4.594733 5.282031 4.735580 3.503087 3.762012 20 C 5.594494 6.490882 5.723976 4.826119 4.934932 21 C 5.605155 6.721004 5.662566 5.641177 5.628451 22 C 4.614156 5.821318 4.579172 5.406015 5.357815 23 C 3.337414 4.435891 3.266310 4.263229 4.299372 24 H 2.751211 3.909595 2.518922 4.535801 4.534802 25 H 5.049945 6.352742 4.954270 6.325450 6.209026 26 H 6.599201 7.775709 6.657161 6.680537 6.621310 27 H 6.583830 7.420204 6.751041 5.425626 5.549382 28 H 5.045786 5.480826 5.238388 3.160298 3.576870 29 C 6.726999 5.197432 6.171027 5.235068 6.214301 30 H 7.239451 5.783543 6.908488 5.343183 6.282416 31 H 7.595184 6.038164 6.852544 6.233114 7.240475 32 H 6.341321 4.687292 5.809629 5.286620 6.167811 33 H 6.479020 5.349285 5.877777 4.524844 5.617567 34 H 4.131531 2.591719 3.455358 3.660963 4.519821 16 17 18 19 20 16 H 0.000000 17 H 1.765913 0.000000 18 C 3.290877 4.047212 0.000000 19 C 3.245627 4.529987 1.408501 0.000000 20 C 4.519338 5.881320 2.447673 1.395157 0.000000 21 C 5.552485 6.696378 2.831459 2.417346 1.396490 22 C 5.588349 6.394778 2.446884 2.782621 2.412714 23 C 4.614190 5.175803 1.406796 2.403068 2.783924 24 H 5.102347 5.309047 2.163536 3.396623 3.871261 25 H 6.594788 7.280275 3.426569 3.869929 3.400094 26 H 6.539508 7.747572 3.918538 3.403681 2.158331 27 H 4.922615 6.463029 3.427812 2.154899 1.087317 28 H 2.596838 4.116593 2.166944 1.088695 2.140647 29 C 5.391328 4.510485 6.881192 7.335364 8.659989 30 H 5.376418 4.533480 7.346919 7.673437 9.006575 31 H 6.342787 5.568473 7.615702 8.041184 9.314291 32 H 5.649842 4.468895 7.017601 7.652528 9.007081 33 H 4.345862 4.217695 5.576926 5.721899 6.940456 34 H 4.254440 3.189019 4.792206 5.645953 6.975005 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418263 1.396755 0.000000 24 H 3.394381 2.142674 1.087527 0.000000 25 H 2.156194 1.087327 2.155707 2.460419 0.000000 26 H 1.087080 2.157551 3.404890 4.290483 2.487219 27 H 2.157329 3.399845 3.871224 4.958575 4.301183 28 H 3.393990 3.871090 3.397994 4.310207 4.958413 29 C 9.501674 9.175491 7.933441 7.925364 10.009855 30 H 9.952572 9.723356 8.498681 8.565623 10.611964 31 H 10.137893 9.823576 8.622041 8.607650 10.633986 32 H 9.744530 9.275266 7.963564 7.815337 10.044186 33 H 7.897045 7.807928 6.742643 6.994317 8.726997 34 H 7.542838 6.944818 5.607118 5.401892 7.665382 26 27 28 29 30 26 H 0.000000 27 H 2.487831 0.000000 28 H 4.289339 2.457989 0.000000 29 C 10.537089 9.155136 6.815272 0.000000 30 H 10.982908 9.417564 7.031814 1.098904 0.000000 31 H 11.146173 9.783509 7.533293 1.098787 1.760812 32 H 10.806012 9.599756 7.237553 1.095626 1.774581 33 H 8.867474 7.304824 5.110392 2.211813 2.584057 34 H 8.613036 7.714587 5.475074 2.726218 3.505339 31 32 33 34 31 H 0.000000 32 H 1.774443 0.000000 33 H 2.578830 3.112303 0.000000 34 H 3.485725 2.419426 3.053295 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1898057 0.2940130 0.2883731 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.8354595320 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001806 0.003002 -0.001345 Rot= 1.000000 -0.000235 0.000024 -0.000089 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941357174 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117259 0.003516858 -0.001143422 2 6 -0.002397957 -0.009501197 0.001592256 3 6 0.000150510 0.010969478 0.000693678 4 1 0.000283107 -0.006970060 -0.000147467 5 6 0.001122823 0.000279785 -0.001711593 6 1 -0.000021521 -0.000153235 0.000044527 7 1 0.000010730 0.000040194 -0.000061585 8 1 0.000012645 0.000333446 -0.000251730 9 14 -0.000716499 -0.000214413 0.001008783 10 6 0.000055516 0.000295378 0.000141234 11 1 -0.000097276 0.000003389 0.000056589 12 1 0.000002233 0.000003941 -0.000000307 13 1 0.000022576 -0.000014972 -0.000007828 14 6 0.000044224 -0.000096372 -0.000113883 15 1 0.000015916 -0.000041491 0.000030074 16 1 0.000011211 0.000047876 -0.000027113 17 1 0.000013184 0.000033328 0.000003796 18 6 0.000023558 0.000083173 -0.000016605 19 6 0.000000180 -0.000017414 0.000050679 20 6 0.000015836 -0.000014362 -0.000002334 21 6 0.000005928 -0.000003599 -0.000002127 22 6 -0.000005158 -0.000012827 -0.000004106 23 6 0.000014461 -0.000013302 0.000009853 24 1 -0.000006409 0.000008475 -0.000001182 25 1 -0.000000449 -0.000004936 0.000003499 26 1 0.000000313 -0.000004199 0.000001677 27 1 0.000004376 -0.000006144 0.000003778 28 1 0.000022280 0.000014237 -0.000006056 29 6 0.000048826 0.000283398 -0.000093476 30 1 -0.000060040 -0.000024650 -0.000009799 31 1 0.000081073 0.000023476 0.000054554 32 1 0.000023461 -0.000004243 -0.000005263 33 1 0.000037450 0.000144857 -0.000062647 34 1 0.000165631 0.001016127 -0.000026456 ------------------------------------------------------------------- Cartesian Forces: Max 0.010969478 RMS 0.001687359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004510104 RMS 0.000599685 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 6 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00080 0.00098 0.00175 0.00206 0.00247 Eigenvalues --- 0.00263 0.01185 0.01511 0.01872 0.02003 Eigenvalues --- 0.02087 0.02092 0.02133 0.02143 0.02146 Eigenvalues --- 0.02157 0.02158 0.02906 0.03058 0.03416 Eigenvalues --- 0.04539 0.04697 0.04873 0.05380 0.05445 Eigenvalues --- 0.05499 0.05632 0.05754 0.05848 0.05893 Eigenvalues --- 0.07140 0.07197 0.11085 0.12631 0.14415 Eigenvalues --- 0.14702 0.15768 0.15841 0.15922 0.15977 Eigenvalues --- 0.15984 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16011 0.16022 0.16028 0.16120 0.16169 Eigenvalues --- 0.16521 0.16807 0.17119 0.17188 0.17908 Eigenvalues --- 0.18534 0.19103 0.19839 0.19978 0.20007 Eigenvalues --- 0.21788 0.21998 0.22015 0.23477 0.23964 Eigenvalues --- 0.28248 0.31691 0.33523 0.33856 0.33863 Eigenvalues --- 0.34004 0.34056 0.34075 0.34089 0.34117 Eigenvalues --- 0.34130 0.34141 0.34163 0.34257 0.34393 Eigenvalues --- 0.34509 0.34782 0.34939 0.35112 0.35124 Eigenvalues --- 0.35127 0.35153 0.35529 0.41353 0.41448 Eigenvalues --- 0.44752 0.45540 0.46276 0.46370 0.57885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.18338766D-04 EMin= 8.04708578D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02381007 RMS(Int)= 0.00034210 Iteration 2 RMS(Cart)= 0.00043125 RMS(Int)= 0.00005021 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005021 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52824 0.00020 0.00000 -0.00030 -0.00030 2.52794 R2 2.83943 -0.00004 0.00000 -0.00018 -0.00018 2.83925 R3 2.06426 0.00002 0.00000 0.00011 0.00011 2.06437 R4 2.85241 0.00032 0.00000 0.00325 0.00325 2.85566 R5 2.06674 0.00007 0.00000 -0.00012 -0.00012 2.06662 R6 2.08152 0.00001 0.00000 0.00020 0.00020 2.08173 R7 2.91885 -0.00155 0.00000 -0.00031 -0.00031 2.91854 R8 3.63284 0.00065 0.00000 -0.00092 -0.00092 3.63192 R9 2.07256 0.00010 0.00000 0.00019 0.00019 2.07276 R10 2.07128 -0.00003 0.00000 0.00020 0.00020 2.07149 R11 2.07325 -0.00016 0.00000 0.00009 0.00009 2.07333 R12 3.58267 0.00015 0.00000 0.00020 0.00020 3.58287 R13 3.57870 0.00003 0.00000 0.00020 0.00020 3.57890 R14 3.58311 0.00008 0.00000 0.00043 0.00043 3.58353 R15 2.07198 0.00003 0.00000 -0.00013 -0.00013 2.07185 R16 2.07223 0.00000 0.00000 0.00018 0.00018 2.07242 R17 2.07147 0.00001 0.00000 0.00002 0.00002 2.07148 R18 2.07162 -0.00002 0.00000 -0.00007 -0.00007 2.07156 R19 2.07215 0.00002 0.00000 -0.00003 -0.00003 2.07212 R20 2.07132 -0.00001 0.00000 0.00027 0.00027 2.07159 R21 2.66168 0.00003 0.00000 0.00003 0.00003 2.66171 R22 2.65846 0.00001 0.00000 -0.00002 -0.00002 2.65844 R23 2.63647 0.00001 0.00000 0.00004 0.00004 2.63650 R24 2.05733 0.00001 0.00000 0.00001 0.00001 2.05734 R25 2.63898 -0.00001 0.00000 -0.00002 -0.00002 2.63896 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63649 0.00000 0.00000 -0.00001 -0.00001 2.63648 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.63948 0.00001 0.00000 0.00000 0.00000 2.63948 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05513 0.00000 0.00000 0.00006 0.00006 2.05519 R32 2.07663 -0.00002 0.00000 -0.00013 -0.00013 2.07650 R33 2.07641 -0.00005 0.00000 -0.00015 -0.00015 2.07626 R34 2.07043 -0.00002 0.00000 0.00001 0.00001 2.07044 A1 2.18698 0.00000 0.00000 0.00038 0.00038 2.18736 A2 2.07081 0.00002 0.00000 -0.00102 -0.00102 2.06979 A3 2.02531 -0.00002 0.00000 0.00062 0.00062 2.02592 A4 2.18940 0.00007 0.00000 -0.00257 -0.00268 2.18672 A5 2.05254 0.00036 0.00000 0.00301 0.00289 2.05543 A6 2.03308 -0.00017 0.00000 0.00290 0.00278 2.03586 A7 1.88489 0.00032 0.00000 0.00071 0.00017 1.88506 A8 1.95456 -0.00083 0.00000 -0.00763 -0.00769 1.94687 A9 1.93013 0.00091 0.00000 0.01321 0.01314 1.94327 A10 1.93320 -0.00242 0.00000 -0.02793 -0.02795 1.90525 A11 1.78705 0.00221 0.00000 0.02742 0.02734 1.81440 A12 1.96556 0.00004 0.00000 -0.00322 -0.00312 1.96244 A13 1.93275 0.00030 0.00000 0.00011 0.00011 1.93286 A14 1.94681 -0.00002 0.00000 0.00156 0.00156 1.94836 A15 1.94142 -0.00059 0.00000 -0.00037 -0.00037 1.94105 A16 1.88900 -0.00006 0.00000 -0.00085 -0.00085 1.88815 A17 1.87097 0.00012 0.00000 -0.00104 -0.00104 1.86993 A18 1.88002 0.00026 0.00000 0.00049 0.00049 1.88052 A19 1.92958 0.00028 0.00000 -0.00010 -0.00010 1.92948 A20 1.90106 -0.00018 0.00000 0.00200 0.00200 1.90306 A21 1.90116 -0.00004 0.00000 -0.00013 -0.00013 1.90102 A22 1.91038 -0.00003 0.00000 0.00009 0.00009 1.91046 A23 1.91432 -0.00010 0.00000 -0.00012 -0.00012 1.91420 A24 1.90713 0.00006 0.00000 -0.00175 -0.00175 1.90538 A25 1.93835 0.00017 0.00000 0.00081 0.00081 1.93917 A26 1.93269 -0.00002 0.00000 0.00069 0.00069 1.93337 A27 1.96332 -0.00007 0.00000 -0.00131 -0.00131 1.96201 A28 1.87329 -0.00006 0.00000 -0.00024 -0.00024 1.87304 A29 1.87863 -0.00004 0.00000 0.00025 0.00025 1.87888 A30 1.87375 0.00002 0.00000 -0.00019 -0.00019 1.87356 A31 1.94020 -0.00009 0.00000 -0.00133 -0.00133 1.93888 A32 1.95026 0.00008 0.00000 -0.00014 -0.00014 1.95012 A33 1.93458 0.00004 0.00000 0.00209 0.00209 1.93668 A34 1.87699 -0.00001 0.00000 0.00035 0.00035 1.87734 A35 1.88614 0.00001 0.00000 -0.00051 -0.00051 1.88563 A36 1.87265 -0.00004 0.00000 -0.00050 -0.00050 1.87215 A37 2.10534 0.00006 0.00000 -0.00048 -0.00048 2.10486 A38 2.13217 -0.00002 0.00000 0.00056 0.00056 2.13273 A39 2.04562 -0.00004 0.00000 -0.00006 -0.00006 2.04556 A40 2.12274 0.00002 0.00000 0.00002 0.00001 2.12276 A41 2.09180 0.00001 0.00000 0.00010 0.00010 2.09190 A42 2.06864 -0.00003 0.00000 -0.00011 -0.00011 2.06853 A43 2.09398 0.00000 0.00000 0.00001 0.00001 2.09399 A44 2.09359 0.00000 0.00000 0.00001 0.00001 2.09360 A45 2.09561 0.00000 0.00000 -0.00002 -0.00002 2.09559 A46 2.08735 -0.00001 0.00000 -0.00002 -0.00002 2.08733 A47 2.09758 0.00000 0.00000 0.00007 0.00007 2.09765 A48 2.09826 0.00000 0.00000 -0.00005 -0.00005 2.09820 A49 2.09495 0.00001 0.00000 -0.00001 -0.00001 2.09494 A50 2.09569 -0.00001 0.00000 -0.00007 -0.00007 2.09562 A51 2.09255 0.00000 0.00000 0.00007 0.00007 2.09262 A52 2.12173 0.00001 0.00000 0.00006 0.00006 2.12179 A53 2.09031 -0.00001 0.00000 -0.00013 -0.00013 2.09018 A54 2.07114 0.00000 0.00000 0.00007 0.00007 2.07121 A55 1.94620 0.00012 0.00000 0.00014 0.00014 1.94634 A56 1.94161 -0.00015 0.00000 0.00038 0.00038 1.94199 A57 1.94638 0.00000 0.00000 -0.00037 -0.00037 1.94602 A58 1.85863 0.00001 0.00000 0.00007 0.00007 1.85869 A59 1.88366 -0.00003 0.00000 -0.00007 -0.00007 1.88359 A60 1.88360 0.00005 0.00000 -0.00015 -0.00015 1.88345 D1 3.06995 0.00121 0.00000 0.01176 0.01176 3.08171 D2 0.07064 -0.00100 0.00000 -0.01737 -0.01737 0.05326 D3 -0.08632 0.00106 0.00000 0.00988 0.00988 -0.07644 D4 -3.08563 -0.00115 0.00000 -0.01925 -0.01925 -3.10488 D5 2.08940 -0.00006 0.00000 -0.00181 -0.00181 2.08759 D6 -2.12166 -0.00007 0.00000 -0.00138 -0.00138 -2.12303 D7 -0.01775 -0.00011 0.00000 -0.00156 -0.00156 -0.01931 D8 -1.03786 0.00009 0.00000 0.00004 0.00004 -1.03782 D9 1.03427 0.00008 0.00000 0.00047 0.00047 1.03474 D10 3.13817 0.00004 0.00000 0.00029 0.00029 3.13846 D11 0.43633 -0.00451 0.00000 0.00000 0.00000 0.43633 D12 -1.69681 -0.00117 0.00000 0.03940 0.03940 -1.65742 D13 2.37864 -0.00130 0.00000 0.03920 0.03922 2.41786 D14 -2.84613 -0.00229 0.00000 0.02885 0.02885 -2.81728 D15 1.30392 0.00106 0.00000 0.06825 0.06825 1.37217 D16 -0.90381 0.00093 0.00000 0.06805 0.06807 -0.83574 D17 1.05294 -0.00087 0.00000 -0.01209 -0.01202 1.04092 D18 -3.12525 -0.00075 0.00000 -0.01205 -0.01197 -3.13723 D19 -1.02574 -0.00083 0.00000 -0.01061 -0.01054 -1.03628 D20 -1.05238 0.00097 0.00000 0.01157 0.01150 -1.04088 D21 1.05261 0.00109 0.00000 0.01162 0.01154 1.06416 D22 -3.13106 0.00101 0.00000 0.01305 0.01298 -3.11808 D23 -3.04187 -0.00028 0.00000 -0.00301 -0.00300 -3.04487 D24 -0.93688 -0.00015 0.00000 -0.00296 -0.00296 -0.93984 D25 1.16263 -0.00024 0.00000 -0.00153 -0.00153 1.16111 D26 1.12066 -0.00075 0.00000 -0.00001 -0.00010 1.12056 D27 -0.97909 -0.00078 0.00000 -0.00133 -0.00142 -0.98051 D28 -3.05784 -0.00073 0.00000 -0.00031 -0.00040 -3.05824 D29 3.12538 0.00113 0.00000 0.02044 0.02055 -3.13726 D30 1.02563 0.00110 0.00000 0.01912 0.01923 1.04486 D31 -1.05312 0.00115 0.00000 0.02015 0.02025 -1.03287 D32 -1.08093 -0.00040 0.00000 0.00217 0.00215 -1.07877 D33 3.10251 -0.00043 0.00000 0.00085 0.00084 3.10334 D34 1.02376 -0.00038 0.00000 0.00187 0.00186 1.02561 D35 3.11915 0.00004 0.00000 0.00101 0.00101 3.12016 D36 -1.08448 0.00006 0.00000 0.00168 0.00168 -1.08280 D37 1.01221 0.00003 0.00000 0.00103 0.00103 1.01324 D38 -1.06987 -0.00002 0.00000 0.00348 0.00348 -1.06638 D39 1.00969 0.00000 0.00000 0.00415 0.00415 1.01384 D40 3.10638 -0.00004 0.00000 0.00350 0.00350 3.10988 D41 1.02234 -0.00003 0.00000 0.00132 0.00132 1.02365 D42 3.10189 0.00000 0.00000 0.00199 0.00199 3.10388 D43 -1.08460 -0.00004 0.00000 0.00133 0.00133 -1.08327 D44 3.11069 0.00012 0.00000 0.00337 0.00337 3.11406 D45 -1.07533 0.00010 0.00000 0.00281 0.00281 -1.07252 D46 1.01250 0.00013 0.00000 0.00350 0.00350 1.01600 D47 0.99914 -0.00010 0.00000 0.00220 0.00220 1.00134 D48 3.09630 -0.00012 0.00000 0.00164 0.00164 3.09794 D49 -1.09906 -0.00009 0.00000 0.00233 0.00233 -1.09673 D50 -1.09747 0.00000 0.00000 0.00337 0.00336 -1.09411 D51 0.99969 -0.00002 0.00000 0.00280 0.00280 1.00249 D52 3.08752 0.00002 0.00000 0.00349 0.00349 3.09101 D53 1.23175 -0.00016 0.00000 -0.00588 -0.00588 1.22587 D54 -1.89829 -0.00014 0.00000 -0.00822 -0.00822 -1.90651 D55 -2.93740 0.00010 0.00000 -0.00615 -0.00615 -2.94355 D56 0.21575 0.00012 0.00000 -0.00849 -0.00849 0.20725 D57 -0.84321 0.00004 0.00000 -0.00719 -0.00719 -0.85041 D58 2.30993 0.00006 0.00000 -0.00954 -0.00954 2.30040 D59 -3.12987 0.00002 0.00000 -0.00074 -0.00074 -3.13061 D60 0.01546 0.00002 0.00000 -0.00243 -0.00243 0.01303 D61 0.00073 0.00001 0.00000 0.00149 0.00149 0.00222 D62 -3.13713 0.00000 0.00000 -0.00019 -0.00019 -3.13732 D63 3.13055 -0.00002 0.00000 0.00127 0.00127 3.13182 D64 -0.01392 -0.00001 0.00000 0.00143 0.00143 -0.01249 D65 0.00013 -0.00001 0.00000 -0.00099 -0.00099 -0.00086 D66 3.13885 0.00000 0.00000 -0.00083 -0.00083 3.13802 D67 -0.00109 0.00000 0.00000 -0.00136 -0.00136 -0.00245 D68 -3.13999 0.00000 0.00000 -0.00133 -0.00133 -3.14132 D69 3.13681 0.00000 0.00000 0.00031 0.00031 3.13712 D70 -0.00209 0.00000 0.00000 0.00034 0.00034 -0.00175 D71 0.00058 0.00000 0.00000 0.00066 0.00066 0.00124 D72 -3.13963 0.00000 0.00000 0.00030 0.00030 -3.13932 D73 3.13947 0.00000 0.00000 0.00064 0.00064 3.14011 D74 -0.00073 0.00000 0.00000 0.00028 0.00028 -0.00045 D75 0.00027 0.00000 0.00000 -0.00017 -0.00017 0.00009 D76 -3.13973 0.00000 0.00000 -0.00034 -0.00034 -3.14007 D77 3.14047 0.00000 0.00000 0.00019 0.00019 3.14066 D78 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D79 -0.00063 0.00000 0.00000 0.00036 0.00036 -0.00027 D80 -3.13937 0.00000 0.00000 0.00020 0.00020 -3.13918 D81 3.13937 0.00000 0.00000 0.00053 0.00053 3.13989 D82 0.00062 0.00000 0.00000 0.00037 0.00037 0.00099 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.122565 0.001800 NO RMS Displacement 0.023825 0.001200 NO Predicted change in Energy=-1.621710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044096 -0.218921 -0.001218 2 6 0 -0.017886 0.181006 1.273826 3 6 0 1.121753 0.119927 2.264314 4 1 0 2.066456 0.137612 1.697965 5 6 0 1.065025 -1.167465 3.115578 6 1 0 1.121595 -2.057894 2.477591 7 1 0 1.888648 -1.211118 3.837631 8 1 0 0.124480 -1.231128 3.676900 9 14 0 1.197609 1.709368 3.342155 10 6 0 -0.358851 1.861568 4.414059 11 1 0 -0.315233 2.754350 5.048942 12 1 0 -1.255092 1.949541 3.788191 13 1 0 -0.501583 0.994414 5.069259 14 6 0 1.332315 3.219530 2.207248 15 1 0 1.349890 4.149094 2.788025 16 1 0 2.245144 3.191226 1.600374 17 1 0 0.483132 3.267374 1.515628 18 6 0 2.732268 1.626363 4.453001 19 6 0 4.023047 1.749974 3.902971 20 6 0 5.167077 1.679186 4.698395 21 6 0 5.048064 1.484247 6.076071 22 6 0 3.781371 1.359951 6.647493 23 6 0 2.641657 1.430504 5.843134 24 1 0 1.665219 1.333088 6.312035 25 1 0 3.679683 1.209385 7.719530 26 1 0 5.937109 1.430677 6.699359 27 1 0 6.150434 1.778420 4.245164 28 1 0 4.143247 1.906742 2.832346 29 6 0 -1.107396 -0.226486 -0.966317 30 1 0 -0.909271 0.416373 -1.835177 31 1 0 -1.290620 -1.235655 -1.360232 32 1 0 -2.031139 0.122985 -0.492000 33 1 0 1.004387 -0.557710 -0.396741 34 1 0 -0.992763 0.484100 1.665911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337730 0.000000 3 C 2.531560 1.511150 0.000000 4 H 2.665385 2.127500 1.101602 0.000000 5 C 3.414154 2.526483 1.544424 2.171570 0.000000 6 H 3.269147 2.785703 2.188239 2.514125 1.096855 7 H 4.373053 3.485107 2.198894 2.535520 1.096185 8 H 3.815701 2.790906 2.194380 3.092072 1.097161 9 Si 4.028279 2.844522 1.921931 2.434887 2.888786 10 C 4.897496 3.577933 3.137978 4.028809 3.590058 11 H 5.871420 4.578429 4.093809 4.873275 4.585154 12 H 4.555188 3.313672 3.364384 4.322593 3.943485 13 H 5.242107 3.911637 3.356734 4.323720 3.308300 14 C 4.284831 3.453542 3.107271 3.208824 4.488010 15 H 5.344580 4.461988 4.069461 4.218257 5.334252 16 H 4.363349 3.780128 3.337020 3.060394 4.763057 17 H 3.827248 3.136105 3.297694 3.512203 4.750393 18 C 5.520091 4.445172 3.107002 3.201548 3.517652 19 C 5.911962 5.069832 3.709414 3.360061 4.228632 20 C 7.206533 6.391875 4.971990 4.581799 5.237897 21 C 8.054435 7.100975 5.639750 5.465458 5.626784 22 C 7.788801 6.685848 5.274798 5.378929 5.122577 23 C 6.604875 5.432586 4.103130 4.380052 4.083475 24 H 6.700294 5.435410 4.260419 4.783284 4.102480 25 H 8.652601 7.501778 6.122851 6.325381 5.803639 26 H 9.074497 8.152303 6.676477 6.455069 6.582630 27 H 7.701201 7.030558 5.653494 5.085209 5.984612 28 H 5.417617 4.766779 3.555952 2.954607 4.359635 29 C 1.502467 2.524148 3.940315 4.159844 4.718763 30 H 2.162386 3.242818 4.584622 4.627715 5.560248 31 H 2.159197 3.250391 4.560096 4.744300 5.058318 32 H 2.159714 2.678563 4.187840 4.646122 4.926065 33 H 1.092418 2.093213 2.748487 2.449338 3.565370 34 H 2.085338 1.093609 2.227529 3.078945 3.010596 6 7 8 9 10 6 H 0.000000 7 H 1.776263 0.000000 8 H 1.765255 1.771588 0.000000 9 Si 3.865943 3.041754 3.148043 0.000000 10 C 4.615606 3.850314 3.215864 1.895972 0.000000 11 H 5.642164 4.695668 4.237909 2.508745 1.096375 12 H 4.840026 4.458173 3.468754 2.504471 1.096676 13 H 4.320652 3.477712 2.698825 2.526123 1.096182 14 C 5.288544 4.753766 4.840155 1.893871 3.094207 15 H 6.218938 5.488516 5.589143 2.506494 3.285811 16 H 5.439222 4.951064 5.326011 2.515360 4.057783 17 H 5.448989 5.236798 5.003623 2.504807 3.329584 18 C 4.479984 3.023519 3.945649 1.896324 3.100299 19 C 4.994996 3.650752 4.912932 2.880843 4.413013 20 C 5.938322 4.454533 5.911105 4.194874 5.536243 21 C 6.396326 4.717787 6.113180 4.727682 5.669161 22 C 6.012001 4.253013 5.376892 4.209890 4.730886 23 C 5.079999 3.401063 4.255941 2.901368 3.351286 24 H 5.147548 3.556063 3.986605 3.029923 2.824617 25 H 6.685570 4.912818 5.910874 5.056885 5.259395 26 H 7.292642 5.617704 7.071571 5.814752 6.711734 27 H 6.567407 5.221708 6.759617 5.034944 6.512006 28 H 4.997456 3.976791 5.168171 2.995938 4.772080 29 C 4.492545 5.746625 4.907779 5.255808 5.819685 30 H 5.370883 6.531296 5.845160 5.737207 6.437740 31 H 4.606923 6.093121 5.232134 6.080862 6.618415 32 H 4.849169 5.990849 4.884675 5.257582 5.467050 33 H 3.244392 4.374788 4.221645 4.376793 5.554739 34 H 3.404566 3.986559 2.869549 3.018080 3.138722 11 12 13 14 15 11 H 0.000000 12 H 1.766506 0.000000 13 H 1.769890 1.766685 0.000000 14 C 3.317534 3.287390 4.062687 0.000000 15 H 3.135234 3.553069 4.310914 1.096221 0.000000 16 H 4.317293 4.310450 4.940005 1.096519 1.769041 17 H 3.658537 3.150024 4.331778 1.096239 1.774174 18 C 3.303750 4.055300 3.352152 3.088925 3.323746 19 C 4.598118 5.283157 4.733219 3.503585 3.760938 20 C 5.597730 6.491981 5.721901 4.825336 4.931620 21 C 5.606524 6.721657 5.661465 5.637888 5.620422 22 C 4.613229 5.821442 4.579097 5.401082 5.346673 23 C 3.335642 4.435858 3.266345 4.258481 4.288716 24 H 2.745465 3.908710 2.520758 4.529764 4.521943 25 H 5.047604 6.352579 4.955112 6.319499 6.195931 26 H 6.600588 7.776366 6.656147 6.677063 6.612934 27 H 6.588122 7.421585 6.748564 5.426248 5.548745 28 H 5.050721 5.482476 5.235510 3.164727 3.582311 29 C 6.759900 5.230895 6.187551 5.281925 6.267299 30 H 7.294526 5.838875 6.940575 5.405886 6.356966 31 H 7.612426 6.054172 6.850850 6.281352 7.292178 32 H 6.369494 4.717901 5.833227 5.309177 6.196731 33 H 6.508963 5.376357 5.878281 4.599548 5.693515 34 H 4.130131 2.592375 3.476270 3.630649 4.492142 16 17 18 19 20 16 H 0.000000 17 H 1.765691 0.000000 18 C 3.289919 4.047183 0.000000 19 C 3.246552 4.531325 1.408517 0.000000 20 C 4.519037 5.881470 2.447714 1.395176 0.000000 21 C 5.549955 6.694459 2.831513 2.417361 1.396480 22 C 5.584530 6.391610 2.446914 2.782611 2.412690 23 C 4.610681 5.173068 1.406785 2.403026 2.783885 24 H 5.097915 5.305121 2.163473 3.396577 3.871257 25 H 6.590118 7.276101 3.426613 3.869916 3.400045 26 H 6.536802 7.745346 3.918599 3.403728 2.158370 27 H 4.923639 6.464183 3.427852 2.154920 1.087316 28 H 2.602009 4.120862 2.167025 1.088698 2.140596 29 C 5.432143 4.571311 6.895294 7.344236 8.665423 30 H 5.427076 4.614638 7.366550 7.683267 9.011341 31 H 6.392503 5.629746 7.626824 8.052971 9.322291 32 H 5.663809 4.498812 7.028743 7.656111 9.009788 33 H 4.425208 4.308146 5.592472 5.738051 6.949252 34 H 4.221003 3.153960 4.790458 5.636064 6.969061 21 22 23 24 25 21 C 0.000000 22 C 1.395164 0.000000 23 C 2.418252 1.396753 0.000000 24 H 3.394432 2.142745 1.087561 0.000000 25 H 2.156147 1.087324 2.155749 2.460571 0.000000 26 H 1.087087 2.157521 3.404868 4.290523 2.487105 27 H 2.157307 3.399817 3.871185 4.958571 4.301119 28 H 3.393958 3.871083 3.398003 4.310214 4.958403 29 C 9.508498 9.186236 7.947933 7.943178 10.021067 30 H 9.960825 9.739002 8.520212 8.593337 10.629195 31 H 10.142750 9.827814 8.629003 8.613890 10.635986 32 H 9.752318 9.289119 7.979884 7.837239 10.060963 33 H 7.900520 7.810909 6.750532 7.001393 8.726608 34 H 7.545952 6.955259 5.617284 5.419605 7.681412 26 27 28 29 30 26 H 0.000000 27 H 2.487871 0.000000 28 H 4.289332 2.457910 0.000000 29 C 10.542003 9.157253 6.822738 0.000000 30 H 10.988177 9.416218 7.038104 1.098834 0.000000 31 H 11.149277 9.791547 7.548462 1.098710 1.760738 32 H 10.812894 9.597881 7.235752 1.095631 1.774482 33 H 8.867923 7.313452 5.133514 2.212183 2.584574 34 H 8.617118 7.704094 5.455555 2.728864 3.502738 31 32 33 34 31 H 0.000000 32 H 1.774288 0.000000 33 H 2.579725 3.112369 0.000000 34 H 3.493396 2.421820 3.054261 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1857694 0.2937257 0.2875227 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.3629821130 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001193 0.002648 0.000422 Rot= 1.000000 -0.000199 -0.000128 -0.000280 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941521902 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001070264 0.003375897 -0.000983013 2 6 -0.001569858 -0.006298231 0.001633056 3 6 0.000711422 0.006868737 -0.000239350 4 1 -0.000085290 -0.003944333 -0.000123719 5 6 -0.000132701 -0.000337005 -0.000126571 6 1 -0.000003128 0.000061627 -0.000020167 7 1 -0.000008350 0.000159705 -0.000025856 8 1 0.000062143 0.000043978 -0.000008104 9 14 0.000023146 -0.000039304 0.000102373 10 6 -0.000020797 -0.000048114 -0.000064367 11 1 0.000021102 0.000031168 0.000016795 12 1 0.000043627 -0.000003767 0.000017399 13 1 -0.000022032 0.000023889 0.000012910 14 6 -0.000069413 -0.000034921 -0.000146486 15 1 0.000016393 0.000050654 -0.000020781 16 1 0.000032264 0.000020792 0.000034162 17 1 0.000004554 -0.000012948 0.000070325 18 6 -0.000020534 0.000124742 -0.000023791 19 6 0.000019227 -0.000181283 0.000003991 20 6 -0.000005320 0.000050896 -0.000002523 21 6 -0.000007417 -0.000053321 0.000010475 22 6 0.000011023 0.000022163 0.000003642 23 6 -0.000060280 -0.000042294 -0.000019635 24 1 0.000017130 -0.000020098 -0.000002251 25 1 -0.000011369 0.000009133 0.000003878 26 1 -0.000000210 -0.000010235 -0.000007155 27 1 -0.000000178 0.000020496 0.000002769 28 1 -0.000005717 0.000019936 -0.000002401 29 6 -0.000048477 0.000114732 -0.000013820 30 1 0.000008133 0.000003176 -0.000014711 31 1 0.000046488 -0.000014072 0.000022470 32 1 0.000013041 -0.000009764 -0.000012522 33 1 -0.000050682 -0.000030474 -0.000084746 34 1 0.000021798 0.000078443 0.000007724 ------------------------------------------------------------------- Cartesian Forces: Max 0.006868737 RMS 0.001093555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065564 RMS 0.000371104 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 6 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-04 DEPred=-1.62D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 7.0200D-01 4.0838D-01 Trust test= 1.02D+00 RLast= 1.36D-01 DXMaxT set to 4.17D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00099 0.00175 0.00206 0.00247 Eigenvalues --- 0.00264 0.01158 0.01508 0.01862 0.02004 Eigenvalues --- 0.02088 0.02094 0.02133 0.02143 0.02146 Eigenvalues --- 0.02158 0.02161 0.02906 0.03058 0.03436 Eigenvalues --- 0.04477 0.04701 0.04873 0.05388 0.05421 Eigenvalues --- 0.05504 0.05639 0.05760 0.05844 0.05887 Eigenvalues --- 0.07138 0.07197 0.11064 0.12610 0.14426 Eigenvalues --- 0.14702 0.15779 0.15861 0.15933 0.15978 Eigenvalues --- 0.15987 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16011 0.16023 0.16032 0.16120 0.16168 Eigenvalues --- 0.16534 0.16788 0.17126 0.17237 0.17975 Eigenvalues --- 0.18516 0.19105 0.19848 0.19984 0.20006 Eigenvalues --- 0.21793 0.21998 0.22015 0.23478 0.23973 Eigenvalues --- 0.28208 0.31706 0.33528 0.33858 0.33862 Eigenvalues --- 0.34003 0.34056 0.34075 0.34089 0.34119 Eigenvalues --- 0.34130 0.34142 0.34164 0.34259 0.34383 Eigenvalues --- 0.34505 0.34779 0.34939 0.35112 0.35124 Eigenvalues --- 0.35127 0.35153 0.35530 0.41354 0.41447 Eigenvalues --- 0.44752 0.45540 0.46276 0.46370 0.57876 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.94185650D-06 EMin= 8.05051485D-04 Quartic linear search produced a step of 0.03932. Iteration 1 RMS(Cart)= 0.00731410 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52794 0.00006 -0.00001 0.00006 0.00005 2.52799 R2 2.83925 -0.00001 -0.00001 0.00002 0.00002 2.83927 R3 2.06437 0.00000 0.00000 0.00003 0.00003 2.06440 R4 2.85566 -0.00010 0.00013 -0.00037 -0.00025 2.85541 R5 2.06662 0.00000 0.00000 0.00008 0.00008 2.06670 R6 2.08173 -0.00007 0.00001 -0.00017 -0.00016 2.08157 R7 2.91854 -0.00003 -0.00001 0.00005 0.00004 2.91858 R8 3.63192 -0.00005 -0.00004 -0.00020 -0.00023 3.63169 R9 2.07276 -0.00004 0.00001 -0.00011 -0.00010 2.07265 R10 2.07149 -0.00003 0.00001 -0.00008 -0.00008 2.07141 R11 2.07333 -0.00006 0.00000 -0.00009 -0.00008 2.07325 R12 3.58287 -0.00002 0.00001 -0.00021 -0.00020 3.58266 R13 3.57890 0.00005 0.00001 0.00023 0.00024 3.57914 R14 3.58353 -0.00007 0.00002 -0.00036 -0.00034 3.58319 R15 2.07185 0.00003 -0.00001 0.00008 0.00008 2.07192 R16 2.07242 -0.00005 0.00001 -0.00016 -0.00016 2.07226 R17 2.07148 -0.00001 0.00000 0.00001 0.00001 2.07149 R18 2.07156 0.00003 0.00000 0.00011 0.00010 2.07166 R19 2.07212 0.00001 0.00000 -0.00001 -0.00002 2.07211 R20 2.07159 -0.00005 0.00001 -0.00012 -0.00011 2.07148 R21 2.66171 -0.00001 0.00000 -0.00006 -0.00006 2.66166 R22 2.65844 -0.00001 0.00000 0.00002 0.00001 2.65845 R23 2.63650 -0.00001 0.00000 -0.00001 -0.00001 2.63649 R24 2.05734 0.00001 0.00000 0.00002 0.00002 2.05736 R25 2.63896 0.00001 0.00000 0.00001 0.00001 2.63898 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63648 0.00000 0.00000 0.00001 0.00001 2.63649 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63948 0.00000 0.00000 -0.00001 -0.00001 2.63948 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R31 2.05519 -0.00002 0.00000 -0.00005 -0.00005 2.05515 R32 2.07650 0.00001 -0.00001 0.00004 0.00003 2.07653 R33 2.07626 0.00000 -0.00001 0.00002 0.00002 2.07628 R34 2.07044 -0.00002 0.00000 -0.00006 -0.00006 2.07039 A1 2.18736 -0.00003 0.00001 -0.00008 -0.00006 2.18730 A2 2.06979 0.00012 -0.00004 0.00082 0.00078 2.07057 A3 2.02592 -0.00009 0.00002 -0.00075 -0.00072 2.02520 A4 2.18672 0.00022 -0.00011 0.00114 0.00103 2.18775 A5 2.05543 0.00007 0.00011 -0.00039 -0.00028 2.05514 A6 2.03586 -0.00015 0.00011 -0.00059 -0.00048 2.03538 A7 1.88506 0.00010 0.00001 0.00065 0.00063 1.88569 A8 1.94687 -0.00044 -0.00030 -0.00059 -0.00089 1.94597 A9 1.94327 0.00033 0.00052 -0.00100 -0.00049 1.94278 A10 1.90525 -0.00110 -0.00110 -0.00022 -0.00132 1.90393 A11 1.81440 0.00106 0.00108 -0.00005 0.00102 1.81541 A12 1.96244 0.00011 -0.00012 0.00126 0.00114 1.96358 A13 1.93286 -0.00002 0.00000 -0.00004 -0.00004 1.93282 A14 1.94836 -0.00021 0.00006 -0.00141 -0.00135 1.94701 A15 1.94105 0.00001 -0.00001 0.00046 0.00045 1.94150 A16 1.88815 0.00012 -0.00003 0.00081 0.00077 1.88892 A17 1.86993 0.00004 -0.00004 0.00049 0.00044 1.87037 A18 1.88052 0.00006 0.00002 -0.00022 -0.00020 1.88032 A19 1.92948 0.00005 0.00000 0.00028 0.00028 1.92976 A20 1.90306 -0.00006 0.00008 -0.00123 -0.00115 1.90191 A21 1.90102 -0.00002 -0.00001 0.00019 0.00018 1.90121 A22 1.91046 -0.00002 0.00000 -0.00008 -0.00007 1.91039 A23 1.91420 -0.00003 0.00000 -0.00022 -0.00023 1.91398 A24 1.90538 0.00008 -0.00007 0.00107 0.00100 1.90638 A25 1.93917 -0.00003 0.00003 -0.00045 -0.00041 1.93875 A26 1.93337 -0.00002 0.00003 0.00007 0.00010 1.93347 A27 1.96201 0.00005 -0.00005 0.00036 0.00030 1.96231 A28 1.87304 0.00002 -0.00001 0.00009 0.00008 1.87312 A29 1.87888 -0.00001 0.00001 -0.00009 -0.00008 1.87880 A30 1.87356 -0.00001 -0.00001 0.00002 0.00001 1.87357 A31 1.93888 0.00007 -0.00005 0.00043 0.00037 1.93925 A32 1.95012 0.00000 -0.00001 0.00006 0.00006 1.95017 A33 1.93668 -0.00006 0.00008 -0.00057 -0.00049 1.93619 A34 1.87734 -0.00004 0.00001 -0.00025 -0.00024 1.87710 A35 1.88563 -0.00001 -0.00002 -0.00017 -0.00019 1.88545 A36 1.87215 0.00005 -0.00002 0.00050 0.00048 1.87263 A37 2.10486 0.00006 -0.00002 0.00043 0.00041 2.10527 A38 2.13273 -0.00008 0.00002 -0.00050 -0.00048 2.13225 A39 2.04556 0.00002 0.00000 0.00006 0.00005 2.04561 A40 2.12276 -0.00001 0.00000 -0.00002 -0.00002 2.12274 A41 2.09190 0.00000 0.00000 -0.00006 -0.00005 2.09185 A42 2.06853 0.00001 0.00000 0.00007 0.00007 2.06859 A43 2.09399 0.00000 0.00000 0.00000 0.00000 2.09399 A44 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 A45 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A46 2.08733 0.00000 0.00000 0.00001 0.00001 2.08734 A47 2.09765 -0.00001 0.00000 -0.00005 -0.00004 2.09761 A48 2.09820 0.00001 0.00000 0.00004 0.00004 2.09824 A49 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A50 2.09562 0.00001 0.00000 0.00006 0.00006 2.09568 A51 2.09262 -0.00001 0.00000 -0.00006 -0.00006 2.09256 A52 2.12179 -0.00001 0.00000 -0.00004 -0.00004 2.12175 A53 2.09018 0.00001 -0.00001 0.00015 0.00014 2.09032 A54 2.07121 0.00000 0.00000 -0.00010 -0.00010 2.07111 A55 1.94634 0.00001 0.00001 -0.00006 -0.00005 1.94629 A56 1.94199 -0.00009 0.00001 -0.00048 -0.00047 1.94152 A57 1.94602 0.00003 -0.00001 0.00026 0.00025 1.94626 A58 1.85869 0.00002 0.00000 0.00000 0.00000 1.85870 A59 1.88359 0.00000 0.00000 0.00017 0.00017 1.88376 A60 1.88345 0.00003 -0.00001 0.00011 0.00011 1.88356 D1 3.08171 0.00084 0.00046 0.00171 0.00218 3.08388 D2 0.05326 -0.00075 -0.00068 -0.00004 -0.00072 0.05254 D3 -0.07644 0.00082 0.00039 0.00143 0.00182 -0.07462 D4 -3.10488 -0.00077 -0.00076 -0.00032 -0.00107 -3.10595 D5 2.08759 0.00001 -0.00007 -0.00090 -0.00097 2.08662 D6 -2.12303 -0.00002 -0.00005 -0.00126 -0.00131 -2.12434 D7 -0.01931 -0.00002 -0.00006 -0.00126 -0.00132 -0.02064 D8 -1.03782 0.00002 0.00000 -0.00064 -0.00064 -1.03846 D9 1.03474 0.00000 0.00002 -0.00100 -0.00098 1.03376 D10 3.13846 -0.00001 0.00001 -0.00100 -0.00099 3.13747 D11 0.43633 -0.00307 0.00000 0.00000 0.00000 0.43633 D12 -1.65742 -0.00151 0.00155 0.00021 0.00176 -1.65566 D13 2.41786 -0.00157 0.00154 -0.00022 0.00132 2.41918 D14 -2.81728 -0.00148 0.00113 0.00174 0.00288 -2.81440 D15 1.37217 0.00008 0.00268 0.00195 0.00463 1.37680 D16 -0.83574 0.00001 0.00268 0.00152 0.00420 -0.83155 D17 1.04092 -0.00033 -0.00047 0.00161 0.00114 1.04206 D18 -3.13723 -0.00032 -0.00047 0.00165 0.00118 -3.13604 D19 -1.03628 -0.00038 -0.00041 0.00073 0.00032 -1.03597 D20 -1.04088 0.00053 0.00045 0.00131 0.00176 -1.03912 D21 1.06416 0.00054 0.00045 0.00135 0.00180 1.06596 D22 -3.11808 0.00048 0.00051 0.00043 0.00094 -3.11715 D23 -3.04487 -0.00015 -0.00012 0.00079 0.00067 -3.04420 D24 -0.93984 -0.00014 -0.00012 0.00083 0.00071 -0.93912 D25 1.16111 -0.00020 -0.00006 -0.00009 -0.00015 1.16095 D26 1.12056 -0.00038 0.00000 -0.00712 -0.00713 1.11344 D27 -0.98051 -0.00035 -0.00006 -0.00642 -0.00648 -0.98698 D28 -3.05824 -0.00040 -0.00002 -0.00710 -0.00712 -3.06535 D29 -3.13726 0.00048 0.00081 -0.00686 -0.00604 3.13988 D30 1.04486 0.00051 0.00076 -0.00615 -0.00540 1.03946 D31 -1.03287 0.00046 0.00080 -0.00684 -0.00604 -1.03891 D32 -1.07877 -0.00014 0.00008 -0.00652 -0.00644 -1.08521 D33 3.10334 -0.00011 0.00003 -0.00582 -0.00579 3.09756 D34 1.02561 -0.00016 0.00007 -0.00650 -0.00643 1.01919 D35 3.12016 0.00002 0.00004 -0.00231 -0.00227 3.11789 D36 -1.08280 0.00001 0.00007 -0.00244 -0.00237 -1.08517 D37 1.01324 0.00002 0.00004 -0.00213 -0.00209 1.01116 D38 -1.06638 -0.00004 0.00014 -0.00370 -0.00356 -1.06995 D39 1.01384 -0.00005 0.00016 -0.00383 -0.00367 1.01017 D40 3.10988 -0.00004 0.00014 -0.00352 -0.00338 3.10650 D41 1.02365 0.00003 0.00005 -0.00257 -0.00252 1.02113 D42 3.10388 0.00002 0.00008 -0.00271 -0.00263 3.10125 D43 -1.08327 0.00003 0.00005 -0.00239 -0.00234 -1.08561 D44 3.11406 0.00001 0.00013 -0.00118 -0.00104 3.11302 D45 -1.07252 0.00000 0.00011 -0.00116 -0.00105 -1.07357 D46 1.01600 0.00002 0.00014 -0.00087 -0.00073 1.01527 D47 1.00134 -0.00001 0.00009 -0.00071 -0.00063 1.00071 D48 3.09794 -0.00001 0.00006 -0.00070 -0.00063 3.09730 D49 -1.09673 0.00000 0.00009 -0.00040 -0.00031 -1.09704 D50 -1.09411 0.00000 0.00013 -0.00105 -0.00091 -1.09502 D51 1.00249 -0.00001 0.00011 -0.00103 -0.00092 1.00157 D52 3.09101 0.00001 0.00014 -0.00074 -0.00060 3.09041 D53 1.22587 -0.00004 -0.00023 -0.00072 -0.00096 1.22492 D54 -1.90651 -0.00001 -0.00032 0.00139 0.00106 -1.90545 D55 -2.94355 -0.00001 -0.00024 -0.00040 -0.00064 -2.94419 D56 0.20725 0.00002 -0.00033 0.00171 0.00138 0.20863 D57 -0.85041 0.00000 -0.00028 0.00003 -0.00025 -0.85066 D58 2.30040 0.00003 -0.00037 0.00214 0.00176 2.30216 D59 -3.13061 -0.00001 -0.00003 -0.00010 -0.00013 -3.13074 D60 0.01303 0.00003 -0.00010 0.00187 0.00177 0.01480 D61 0.00222 -0.00004 0.00006 -0.00211 -0.00205 0.00017 D62 -3.13732 0.00000 -0.00001 -0.00015 -0.00015 -3.13748 D63 3.13182 0.00000 0.00005 -0.00055 -0.00050 3.13132 D64 -0.01249 0.00000 0.00006 -0.00073 -0.00068 -0.01316 D65 -0.00086 0.00002 -0.00004 0.00149 0.00145 0.00059 D66 3.13802 0.00002 -0.00003 0.00131 0.00127 3.13929 D67 -0.00245 0.00004 -0.00005 0.00185 0.00180 -0.00065 D68 -3.14132 0.00003 -0.00005 0.00156 0.00151 -3.13981 D69 3.13712 0.00000 0.00001 -0.00009 -0.00007 3.13705 D70 -0.00175 -0.00001 0.00001 -0.00037 -0.00036 -0.00212 D71 0.00124 -0.00002 0.00003 -0.00090 -0.00087 0.00037 D72 -3.13932 -0.00001 0.00001 -0.00058 -0.00056 -3.13989 D73 3.14011 -0.00002 0.00003 -0.00061 -0.00058 3.13953 D74 -0.00045 -0.00001 0.00001 -0.00029 -0.00028 -0.00073 D75 0.00009 0.00001 -0.00001 0.00029 0.00029 0.00038 D76 -3.14007 0.00001 -0.00001 0.00024 0.00022 -3.13984 D77 3.14066 0.00000 0.00001 -0.00003 -0.00002 3.14064 D78 0.00050 0.00000 0.00000 -0.00008 -0.00008 0.00042 D79 -0.00027 -0.00001 0.00001 -0.00062 -0.00061 -0.00088 D80 -3.13918 -0.00001 0.00001 -0.00044 -0.00043 -3.13961 D81 3.13989 -0.00001 0.00002 -0.00057 -0.00055 3.13935 D82 0.00099 -0.00001 0.00001 -0.00038 -0.00037 0.00062 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.027163 0.001800 NO RMS Displacement 0.007313 0.001200 NO Predicted change in Energy=-2.188344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038487 -0.219915 0.000084 2 6 0 -0.017846 0.179704 1.275512 3 6 0 1.125978 0.121657 2.261147 4 1 0 2.068546 0.141602 1.691489 5 6 0 1.076338 -1.167343 3.110454 6 1 0 1.134439 -2.056444 2.470847 7 1 0 1.902532 -1.207806 3.829689 8 1 0 0.138119 -1.235414 3.675059 9 14 0 1.200153 1.710681 3.339502 10 6 0 -0.358101 1.863467 4.408521 11 1 0 -0.313778 2.755030 5.045136 12 1 0 -1.252906 1.954388 3.781168 13 1 0 -0.503858 0.995470 5.061942 14 6 0 1.336336 3.219987 2.203422 15 1 0 1.352045 4.150360 2.783060 16 1 0 2.250489 3.191799 1.598555 17 1 0 0.488319 3.266347 1.510365 18 6 0 2.732377 1.627261 4.453363 19 6 0 4.024542 1.749568 3.906383 20 6 0 5.166576 1.678518 4.704637 21 6 0 5.044141 1.482469 6.081861 22 6 0 3.776009 1.358376 6.650136 23 6 0 2.638281 1.429893 5.843060 24 1 0 1.660751 1.332200 6.309566 25 1 0 3.671592 1.207159 7.721823 26 1 0 5.931666 1.428172 6.707238 27 1 0 6.151050 1.778145 4.253922 28 1 0 4.147327 1.907277 2.836178 29 6 0 -1.117380 -0.227403 -0.959785 30 1 0 -0.923645 0.416498 -1.828883 31 1 0 -1.301015 -1.236444 -1.353860 32 1 0 -2.039411 0.120501 -0.481075 33 1 0 0.996771 -0.558286 -0.400678 34 1 0 -0.991049 0.483152 1.671574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337754 0.000000 3 C 2.532136 1.511019 0.000000 4 H 2.666962 2.127797 1.101518 0.000000 5 C 3.413086 2.525626 1.544445 2.170548 0.000000 6 H 3.267815 2.785129 2.188188 2.512242 1.096801 7 H 4.372238 3.483798 2.197915 2.533843 1.096144 8 H 3.814001 2.790109 2.194688 3.091484 1.097117 9 Si 4.028446 2.843847 1.921808 2.435582 2.889778 10 C 4.892043 3.573035 3.138090 4.029355 3.595609 11 H 5.867447 4.574925 4.093671 4.873645 4.589164 12 H 4.548833 3.309560 3.365777 4.322614 3.952270 13 H 5.233899 3.903682 3.356243 4.325079 3.314073 14 C 4.286262 3.455162 3.105999 3.205412 4.487647 15 H 5.345062 4.462668 4.068654 4.216046 5.334901 16 H 4.368965 3.784497 3.336064 3.057032 4.760945 17 H 3.825875 3.136674 3.295354 3.506274 4.750123 18 C 5.522753 4.444984 3.106955 3.205589 3.515065 19 C 5.918333 5.072165 3.709254 3.364109 4.223006 20 C 7.213471 6.394026 4.972010 4.586824 5.231672 21 C 8.058703 7.100838 5.639297 5.470600 5.620874 22 C 7.789946 6.683501 5.274027 5.383693 5.118284 23 C 6.604631 5.429592 4.102272 4.384042 4.080739 24 H 6.697041 5.430252 4.259236 4.786487 4.101655 25 H 8.652239 7.498169 6.121882 6.330094 5.799856 26 H 9.079189 8.152239 6.676027 6.460394 6.576303 27 H 7.710435 7.034288 5.653888 5.090302 5.977970 28 H 5.426872 4.771671 3.556353 2.957913 4.354250 29 C 1.502475 2.524137 3.940673 4.161195 4.718340 30 H 2.162369 3.242501 4.584347 4.628369 5.559275 31 H 2.158879 3.250476 4.561032 4.746273 5.058328 32 H 2.159874 2.678774 4.188016 4.647127 4.926005 33 H 1.092434 2.093726 2.750332 2.452694 3.564454 34 H 2.085216 1.093649 2.227123 3.078664 3.011411 6 7 8 9 10 6 H 0.000000 7 H 1.776684 0.000000 8 H 1.765466 1.771391 0.000000 9 Si 3.866537 3.041575 3.149602 0.000000 10 C 4.620385 3.857230 3.222929 1.895864 0.000000 11 H 5.645757 4.700362 4.243226 2.508354 1.096415 12 H 4.848002 4.467506 3.481529 2.504388 1.096592 13 H 4.325733 3.487632 2.704149 2.526258 1.096186 14 C 5.287060 4.750860 4.842731 1.893998 3.094143 15 H 6.218460 5.487113 5.592481 2.506937 3.285818 16 H 5.436038 4.945256 5.326743 2.515515 4.057723 17 H 5.447210 5.234243 5.007434 2.504505 3.329235 18 C 4.478108 3.019141 3.940919 1.896142 3.099815 19 C 4.989908 3.640724 4.905906 2.880979 4.412785 20 C 5.932780 4.444140 5.902238 4.194894 5.535697 21 C 6.391330 4.709519 6.103167 4.727458 5.668284 22 C 6.008772 4.248544 5.367781 4.209448 4.729779 23 C 5.078179 3.398888 4.249106 2.900837 3.350252 24 H 5.147395 3.558072 3.981417 3.029304 2.823469 25 H 6.682888 4.910228 5.901517 5.056311 5.258054 26 H 7.287177 5.609152 7.060736 5.814522 6.710793 27 H 6.561235 5.210161 6.750701 5.035086 6.511545 28 H 4.992198 3.966095 5.162749 2.996300 4.772112 29 C 4.492807 5.746314 4.906541 5.254616 5.810934 30 H 5.370180 6.530320 5.843760 5.735645 6.427968 31 H 4.607843 6.093662 5.230787 6.080216 6.610868 32 H 4.850387 5.990493 4.884014 5.255498 5.456454 33 H 3.241772 4.374732 4.219883 4.379328 5.552383 34 H 3.406770 3.986177 2.870965 3.014991 3.129980 11 12 13 14 15 11 H 0.000000 12 H 1.766523 0.000000 13 H 1.769877 1.766629 0.000000 14 C 3.318795 3.285604 4.062749 0.000000 15 H 3.136702 3.550251 4.311730 1.096276 0.000000 16 H 4.318004 4.309149 4.940177 1.096511 1.768925 17 H 3.660521 3.147960 4.330705 1.096179 1.774049 18 C 3.301684 4.054792 3.353020 3.089974 3.325847 19 C 4.596600 5.282905 4.733961 3.505519 3.764027 20 C 5.595453 6.491428 5.722590 4.827312 4.934887 21 C 5.603705 6.720766 5.661952 5.639954 5.624172 22 C 4.610100 5.820325 4.579445 5.402857 5.350239 23 C 3.332765 4.434842 3.266788 4.259866 4.291730 24 H 2.742625 3.907597 2.521009 4.530938 4.524773 25 H 5.044178 6.351204 4.955215 6.321206 6.199525 26 H 6.597629 7.775401 6.656590 6.679223 6.616828 27 H 6.585918 7.421126 6.749316 5.428161 5.551692 28 H 5.049716 5.482493 5.236310 3.166268 3.584389 29 C 6.752759 5.220653 6.175195 5.283095 6.266718 30 H 7.286481 5.826336 6.927835 5.406158 6.355352 31 H 7.606158 6.045844 6.839548 6.282488 7.291809 32 H 6.360626 4.706214 5.817950 5.311215 6.196476 33 H 6.507878 5.372374 5.874203 4.601303 5.695063 34 H 4.123232 2.585245 3.463296 3.631783 4.491536 16 17 18 19 20 16 H 0.000000 17 H 1.765949 0.000000 18 C 3.290886 4.047670 0.000000 19 C 3.248594 4.532813 1.408488 0.000000 20 C 4.521208 5.883082 2.447670 1.395169 0.000000 21 C 5.552147 6.695992 2.831470 2.417360 1.396486 22 C 5.586334 6.392691 2.446891 2.782621 2.412703 23 C 4.611997 5.173697 1.406792 2.403046 2.783900 24 H 5.098973 5.305455 2.163546 3.396615 3.871245 25 H 6.591869 7.277066 3.426578 3.869930 3.400083 26 H 6.539120 7.747025 3.918551 3.403705 2.158344 27 H 4.925827 6.465939 3.427808 2.154909 1.087317 28 H 2.603786 4.122279 2.166975 1.088709 2.140640 29 C 5.438620 4.570142 6.896563 7.350331 8.672157 30 H 5.433668 4.611492 7.368789 7.691223 9.020552 31 H 6.398380 5.628555 7.628427 8.059031 9.329100 32 H 5.671065 4.500179 7.027729 7.659972 9.013616 33 H 4.430787 4.305627 5.599165 5.748422 6.960948 34 H 4.224887 3.156057 4.786568 5.635098 6.967403 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418255 1.396751 0.000000 24 H 3.394371 2.142659 1.087537 0.000000 25 H 2.156191 1.087328 2.155712 2.460403 0.000000 26 H 1.087081 2.157543 3.404878 4.290462 2.487200 27 H 2.157321 3.399833 3.871199 4.958560 4.301170 28 H 3.393995 3.871104 3.398007 4.310243 4.958429 29 C 9.511718 9.185360 7.945458 7.936866 10.018110 30 H 9.966476 9.740002 8.518978 8.587897 10.628139 31 H 10.146105 9.827167 8.626880 8.608025 10.633251 32 H 9.752118 9.284698 7.974333 7.827658 10.054050 33 H 7.910069 7.817399 6.755121 7.003012 8.731923 34 H 7.541405 6.948160 5.609781 5.409611 7.672673 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289349 2.457963 0.000000 29 C 10.545768 9.167062 6.832520 0.000000 30 H 10.994732 9.428993 7.049820 1.098850 0.000000 31 H 11.153168 9.801441 7.558030 1.098718 1.760759 32 H 10.812952 9.604771 7.243788 1.095601 1.774580 33 H 8.878157 7.327401 5.146089 2.211722 2.584177 34 H 8.612488 7.704226 5.457777 2.728534 3.501740 31 32 33 34 31 H 0.000000 32 H 1.774339 0.000000 33 H 2.578425 3.112172 0.000000 34 H 3.493757 2.421669 3.054545 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1877741 0.2936354 0.2874746 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.4013069852 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000992 -0.000250 -0.000161 Rot= 1.000000 0.000094 0.000126 0.000136 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941524147 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001076838 0.003389719 -0.000983940 2 6 -0.001612983 -0.006007601 0.001465625 3 6 0.000596070 0.006536505 -0.000273407 4 1 -0.000051344 -0.003824063 -0.000184177 5 6 -0.000028436 -0.000162225 0.000042345 6 1 -0.000003394 0.000043122 -0.000003744 7 1 0.000002735 0.000016623 -0.000002403 8 1 0.000013717 0.000040419 -0.000019041 9 14 0.000042565 -0.000032577 -0.000008262 10 6 -0.000005881 -0.000029642 -0.000006118 11 1 0.000001988 0.000014919 0.000004101 12 1 0.000007319 0.000004955 -0.000003061 13 1 -0.000012389 0.000017645 0.000008448 14 6 -0.000028637 0.000009564 -0.000003689 15 1 0.000010872 0.000018289 -0.000021507 16 1 0.000016148 0.000002942 0.000009020 17 1 -0.000000099 -0.000017307 0.000018114 18 6 -0.000015346 -0.000053002 -0.000014664 19 6 0.000011376 0.000041762 0.000010599 20 6 0.000002321 -0.000032827 -0.000009305 21 6 -0.000008413 0.000006689 0.000008867 22 6 0.000012334 -0.000024363 -0.000001497 23 6 -0.000017776 0.000027431 -0.000001273 24 1 0.000003266 0.000006397 -0.000001151 25 1 -0.000002812 -0.000005938 -0.000000280 26 1 0.000000025 0.000000024 0.000000133 27 1 0.000000351 -0.000008767 0.000000924 28 1 -0.000000113 0.000001031 0.000000585 29 6 -0.000033247 0.000017940 -0.000008220 30 1 0.000005499 0.000002668 0.000001636 31 1 0.000007329 0.000000182 0.000001500 32 1 0.000004136 0.000003403 -0.000005918 33 1 -0.000017068 -0.000003757 -0.000008268 34 1 0.000023047 -0.000000158 -0.000011972 ------------------------------------------------------------------- Cartesian Forces: Max 0.006536505 RMS 0.001049403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002987486 RMS 0.000359264 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 6 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.24D-06 DEPred=-2.19D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 7.0200D-01 7.1100D-02 Trust test= 1.03D+00 RLast= 2.37D-02 DXMaxT set to 4.17D-01 ITU= 1 1 0 Eigenvalues --- 0.00081 0.00100 0.00176 0.00207 0.00247 Eigenvalues --- 0.00278 0.01122 0.01510 0.01867 0.02002 Eigenvalues --- 0.02091 0.02103 0.02133 0.02143 0.02145 Eigenvalues --- 0.02158 0.02249 0.02912 0.03051 0.03416 Eigenvalues --- 0.04512 0.04693 0.04753 0.05374 0.05414 Eigenvalues --- 0.05506 0.05636 0.05756 0.05836 0.05907 Eigenvalues --- 0.07122 0.07199 0.10748 0.12415 0.14177 Eigenvalues --- 0.14695 0.15737 0.15834 0.15937 0.15975 Eigenvalues --- 0.15985 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16017 0.16052 0.16132 0.16180 Eigenvalues --- 0.16409 0.16748 0.17149 0.17425 0.17560 Eigenvalues --- 0.18499 0.19097 0.19805 0.19966 0.20036 Eigenvalues --- 0.21712 0.21998 0.22010 0.23477 0.23945 Eigenvalues --- 0.28478 0.31713 0.33549 0.33827 0.33862 Eigenvalues --- 0.33966 0.34055 0.34069 0.34090 0.34102 Eigenvalues --- 0.34129 0.34134 0.34167 0.34274 0.34355 Eigenvalues --- 0.34531 0.34740 0.34937 0.35110 0.35124 Eigenvalues --- 0.35127 0.35153 0.35520 0.41356 0.41446 Eigenvalues --- 0.44751 0.45541 0.46277 0.46368 0.57929 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.90004806D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02469 -0.02469 Iteration 1 RMS(Cart)= 0.00109744 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52799 -0.00002 0.00000 -0.00004 -0.00004 2.52795 R2 2.83927 0.00002 0.00000 0.00006 0.00006 2.83933 R3 2.06440 -0.00001 0.00000 -0.00002 -0.00002 2.06438 R4 2.85541 0.00001 -0.00001 0.00001 0.00001 2.85542 R5 2.06670 -0.00003 0.00000 -0.00005 -0.00005 2.06664 R6 2.08157 -0.00002 0.00000 -0.00005 -0.00005 2.08151 R7 2.91858 0.00006 0.00000 0.00028 0.00028 2.91886 R8 3.63169 -0.00003 -0.00001 -0.00018 -0.00018 3.63151 R9 2.07265 -0.00003 0.00000 -0.00011 -0.00011 2.07255 R10 2.07141 0.00000 0.00000 0.00001 0.00001 2.07142 R11 2.07325 -0.00003 0.00000 -0.00007 -0.00007 2.07318 R12 3.58266 0.00001 -0.00001 0.00005 0.00005 3.58271 R13 3.57914 0.00001 0.00001 0.00004 0.00005 3.57918 R14 3.58319 -0.00002 -0.00001 -0.00012 -0.00013 3.58306 R15 2.07192 0.00001 0.00000 0.00004 0.00004 2.07197 R16 2.07226 0.00000 0.00000 -0.00001 -0.00002 2.07224 R17 2.07149 -0.00001 0.00000 -0.00002 -0.00002 2.07147 R18 2.07166 0.00000 0.00000 0.00002 0.00002 2.07168 R19 2.07211 0.00001 0.00000 0.00001 0.00001 2.07211 R20 2.07148 -0.00001 0.00000 -0.00003 -0.00003 2.07145 R21 2.66166 0.00001 0.00000 0.00000 0.00000 2.66166 R22 2.65845 -0.00001 0.00000 0.00000 0.00000 2.65846 R23 2.63649 0.00000 0.00000 -0.00001 -0.00001 2.63648 R24 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R25 2.63898 0.00000 0.00000 0.00001 0.00001 2.63898 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63649 0.00000 0.00000 -0.00001 -0.00001 2.63648 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63948 0.00001 0.00000 0.00001 0.00001 2.63949 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05515 0.00000 0.00000 -0.00002 -0.00002 2.05513 R32 2.07653 0.00000 0.00000 0.00000 0.00000 2.07652 R33 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R34 2.07039 -0.00001 0.00000 -0.00002 -0.00002 2.07036 A1 2.18730 -0.00001 0.00000 -0.00006 -0.00006 2.18725 A2 2.07057 0.00002 0.00002 0.00018 0.00020 2.07077 A3 2.02520 -0.00001 -0.00002 -0.00012 -0.00014 2.02506 A4 2.18775 0.00006 0.00003 0.00015 0.00018 2.18793 A5 2.05514 0.00012 -0.00001 -0.00009 -0.00010 2.05505 A6 2.03538 -0.00005 -0.00001 -0.00003 -0.00004 2.03534 A7 1.88569 0.00002 0.00002 -0.00007 -0.00006 1.88564 A8 1.94597 -0.00034 -0.00002 -0.00012 -0.00015 1.94583 A9 1.94278 0.00036 -0.00001 0.00006 0.00004 1.94283 A10 1.90393 -0.00102 -0.00003 -0.00005 -0.00008 1.90385 A11 1.81541 0.00104 0.00003 0.00005 0.00007 1.81549 A12 1.96358 -0.00001 0.00003 0.00014 0.00017 1.96375 A13 1.93282 -0.00003 0.00000 -0.00016 -0.00016 1.93266 A14 1.94701 -0.00001 -0.00003 -0.00011 -0.00014 1.94687 A15 1.94150 -0.00004 0.00001 -0.00023 -0.00021 1.94128 A16 1.88892 0.00002 0.00002 0.00020 0.00022 1.88914 A17 1.87037 0.00004 0.00001 0.00024 0.00025 1.87062 A18 1.88032 0.00002 0.00000 0.00009 0.00009 1.88041 A19 1.92976 0.00001 0.00001 0.00002 0.00002 1.92978 A20 1.90191 -0.00001 -0.00003 -0.00016 -0.00019 1.90172 A21 1.90121 -0.00001 0.00000 -0.00006 -0.00006 1.90115 A22 1.91039 -0.00001 0.00000 -0.00019 -0.00019 1.91020 A23 1.91398 0.00000 -0.00001 0.00006 0.00005 1.91403 A24 1.90638 0.00002 0.00002 0.00034 0.00037 1.90674 A25 1.93875 -0.00001 -0.00001 -0.00014 -0.00015 1.93860 A26 1.93347 -0.00001 0.00000 -0.00002 -0.00002 1.93345 A27 1.96231 0.00003 0.00001 0.00024 0.00025 1.96256 A28 1.87312 0.00000 0.00000 -0.00003 -0.00003 1.87310 A29 1.87880 -0.00001 0.00000 -0.00005 -0.00005 1.87875 A30 1.87357 0.00000 0.00000 0.00000 0.00000 1.87357 A31 1.93925 0.00005 0.00001 0.00030 0.00031 1.93956 A32 1.95017 -0.00001 0.00000 0.00003 0.00003 1.95021 A33 1.93619 -0.00004 -0.00001 -0.00033 -0.00034 1.93585 A34 1.87710 -0.00002 -0.00001 -0.00009 -0.00009 1.87700 A35 1.88545 0.00000 0.00000 -0.00001 -0.00001 1.88543 A36 1.87263 0.00002 0.00001 0.00009 0.00010 1.87274 A37 2.10527 0.00001 0.00001 0.00011 0.00012 2.10539 A38 2.13225 -0.00001 -0.00001 -0.00011 -0.00012 2.13213 A39 2.04561 0.00000 0.00000 0.00000 0.00001 2.04562 A40 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A41 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A42 2.06859 0.00000 0.00000 0.00001 0.00002 2.06861 A43 2.09399 0.00000 0.00000 -0.00001 -0.00001 2.09398 A44 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A45 2.09560 0.00000 0.00000 0.00001 0.00001 2.09561 A46 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 A47 2.09761 0.00000 0.00000 -0.00002 -0.00002 2.09759 A48 2.09824 0.00000 0.00000 0.00001 0.00001 2.09825 A49 2.09494 0.00000 0.00000 0.00000 0.00000 2.09495 A50 2.09568 0.00000 0.00000 0.00001 0.00001 2.09569 A51 2.09256 0.00000 0.00000 -0.00002 -0.00002 2.09254 A52 2.12175 0.00000 0.00000 -0.00001 -0.00001 2.12174 A53 2.09032 0.00000 0.00000 0.00002 0.00002 2.09034 A54 2.07111 0.00000 0.00000 -0.00001 -0.00001 2.07110 A55 1.94629 -0.00001 0.00000 -0.00007 -0.00007 1.94622 A56 1.94152 -0.00001 -0.00001 -0.00009 -0.00010 1.94143 A57 1.94626 0.00001 0.00001 0.00008 0.00008 1.94635 A58 1.85870 0.00001 0.00000 0.00000 0.00000 1.85870 A59 1.88376 0.00000 0.00000 0.00004 0.00004 1.88381 A60 1.88356 0.00001 0.00000 0.00004 0.00005 1.88360 D1 3.08388 0.00077 0.00005 0.00027 0.00032 3.08421 D2 0.05254 -0.00075 -0.00002 -0.00013 -0.00015 0.05240 D3 -0.07462 0.00077 0.00004 0.00034 0.00038 -0.07423 D4 -3.10595 -0.00076 -0.00003 -0.00006 -0.00008 -3.10604 D5 2.08662 0.00000 -0.00002 0.00021 0.00018 2.08680 D6 -2.12434 0.00000 -0.00003 0.00010 0.00007 -2.12427 D7 -0.02064 0.00000 -0.00003 0.00015 0.00012 -0.02052 D8 -1.03846 0.00000 -0.00002 0.00013 0.00012 -1.03834 D9 1.03376 0.00000 -0.00002 0.00003 0.00001 1.03377 D10 3.13747 0.00000 -0.00002 0.00008 0.00005 3.13753 D11 0.43633 -0.00299 0.00000 0.00000 0.00000 0.43633 D12 -1.65566 -0.00154 0.00004 0.00018 0.00023 -1.65543 D13 2.41918 -0.00154 0.00003 0.00004 0.00008 2.41926 D14 -2.81440 -0.00147 0.00007 0.00039 0.00046 -2.81394 D15 1.37680 -0.00002 0.00011 0.00057 0.00068 1.37749 D16 -0.83155 -0.00002 0.00010 0.00043 0.00053 -0.83101 D17 1.04206 -0.00035 0.00003 -0.00067 -0.00065 1.04142 D18 -3.13604 -0.00035 0.00003 -0.00061 -0.00058 -3.13662 D19 -1.03597 -0.00035 0.00001 -0.00072 -0.00071 -1.03668 D20 -1.03912 0.00049 0.00004 -0.00048 -0.00043 -1.03955 D21 1.06596 0.00049 0.00004 -0.00041 -0.00036 1.06560 D22 -3.11715 0.00049 0.00002 -0.00052 -0.00049 -3.11764 D23 -3.04420 -0.00015 0.00002 -0.00058 -0.00057 -3.04477 D24 -0.93912 -0.00014 0.00002 -0.00052 -0.00050 -0.93962 D25 1.16095 -0.00015 0.00000 -0.00063 -0.00063 1.16032 D26 1.11344 -0.00032 -0.00018 0.00085 0.00068 1.11411 D27 -0.98698 -0.00031 -0.00016 0.00118 0.00102 -0.98596 D28 -3.06535 -0.00032 -0.00018 0.00090 0.00072 -3.06463 D29 3.13988 0.00045 -0.00015 0.00082 0.00067 3.14055 D30 1.03946 0.00047 -0.00013 0.00115 0.00102 1.04048 D31 -1.03891 0.00046 -0.00015 0.00087 0.00072 -1.03819 D32 -1.08521 -0.00015 -0.00016 0.00086 0.00070 -1.08451 D33 3.09756 -0.00013 -0.00014 0.00119 0.00105 3.09860 D34 1.01919 -0.00014 -0.00016 0.00091 0.00075 1.01994 D35 3.11789 0.00001 -0.00006 0.00125 0.00120 3.11909 D36 -1.08517 0.00000 -0.00006 0.00111 0.00105 -1.08412 D37 1.01116 0.00001 -0.00005 0.00125 0.00120 1.01236 D38 -1.06995 0.00000 -0.00009 0.00094 0.00086 -1.06909 D39 1.01017 -0.00001 -0.00009 0.00080 0.00071 1.01088 D40 3.10650 -0.00001 -0.00008 0.00094 0.00086 3.10736 D41 1.02113 0.00001 -0.00006 0.00128 0.00122 1.02235 D42 3.10125 0.00000 -0.00006 0.00114 0.00107 3.10233 D43 -1.08561 0.00001 -0.00006 0.00128 0.00122 -1.08438 D44 3.11302 0.00000 -0.00003 -0.00019 -0.00022 3.11280 D45 -1.07357 0.00000 -0.00003 -0.00007 -0.00010 -1.07367 D46 1.01527 0.00000 -0.00002 -0.00016 -0.00018 1.01509 D47 1.00071 0.00000 -0.00002 0.00001 -0.00001 1.00070 D48 3.09730 0.00000 -0.00002 0.00012 0.00011 3.09741 D49 -1.09704 0.00000 -0.00001 0.00004 0.00003 -1.09701 D50 -1.09502 0.00000 -0.00002 -0.00016 -0.00018 -1.09521 D51 1.00157 0.00000 -0.00002 -0.00004 -0.00007 1.00150 D52 3.09041 -0.00001 -0.00001 -0.00013 -0.00014 3.09026 D53 1.22492 0.00000 -0.00002 0.00107 0.00105 1.22597 D54 -1.90545 -0.00001 0.00003 0.00102 0.00105 -1.90440 D55 -2.94419 0.00001 -0.00002 0.00109 0.00108 -2.94311 D56 0.20863 0.00000 0.00003 0.00104 0.00107 0.20971 D57 -0.85066 0.00000 -0.00001 0.00111 0.00110 -0.84956 D58 2.30216 0.00000 0.00004 0.00105 0.00110 2.30326 D59 -3.13074 0.00001 0.00000 0.00069 0.00069 -3.13005 D60 0.01480 0.00000 0.00004 0.00027 0.00032 0.01512 D61 0.00017 0.00002 -0.00005 0.00074 0.00069 0.00086 D62 -3.13748 0.00001 0.00000 0.00032 0.00032 -3.13716 D63 3.13132 -0.00001 -0.00001 -0.00061 -0.00062 3.13070 D64 -0.01316 0.00000 -0.00002 -0.00034 -0.00036 -0.01352 D65 0.00059 -0.00001 0.00004 -0.00066 -0.00062 -0.00003 D66 3.13929 -0.00001 0.00003 -0.00039 -0.00036 3.13893 D67 -0.00065 -0.00001 0.00004 -0.00053 -0.00048 -0.00113 D68 -3.13981 -0.00001 0.00004 -0.00031 -0.00028 -3.14009 D69 3.13705 0.00000 0.00000 -0.00011 -0.00012 3.13693 D70 -0.00212 0.00000 -0.00001 0.00010 0.00009 -0.00203 D71 0.00037 0.00001 -0.00002 0.00020 0.00018 0.00055 D72 -3.13989 0.00001 -0.00001 0.00021 0.00020 -3.13969 D73 3.13953 0.00000 -0.00001 -0.00001 -0.00002 3.13951 D74 -0.00073 0.00000 -0.00001 0.00000 -0.00001 -0.00074 D75 0.00038 0.00000 0.00001 -0.00013 -0.00012 0.00026 D76 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13984 D77 3.14064 0.00000 0.00000 -0.00014 -0.00014 3.14050 D78 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00040 D79 -0.00088 0.00001 -0.00002 0.00037 0.00035 -0.00052 D80 -3.13961 0.00000 -0.00001 0.00010 0.00009 -3.13951 D81 3.13935 0.00001 -0.00001 0.00024 0.00023 3.13957 D82 0.00062 0.00000 -0.00001 -0.00003 -0.00003 0.00058 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004794 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-1.468578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039061 -0.220247 0.000280 2 6 0 -0.017474 0.179732 1.275565 3 6 0 1.125879 0.121571 2.261745 4 1 0 2.068659 0.140983 1.692474 5 6 0 1.075357 -1.167482 3.111194 6 1 0 1.132856 -2.056499 2.471513 7 1 0 1.901541 -1.208304 3.830426 8 1 0 0.137084 -1.234648 3.675740 9 14 0 1.200138 1.710741 3.339703 10 6 0 -0.357997 1.863750 4.408907 11 1 0 -0.313991 2.756164 5.044386 12 1 0 -1.252971 1.953448 3.781634 13 1 0 -0.503235 0.996562 5.063502 14 6 0 1.335529 3.219659 2.202972 15 1 0 1.351084 4.150458 2.781949 16 1 0 2.249482 3.191515 1.597789 17 1 0 0.487182 3.265158 1.510289 18 6 0 2.732511 1.627540 4.453260 19 6 0 4.024591 1.751011 3.906338 20 6 0 5.166711 1.679316 4.704402 21 6 0 5.044430 1.482001 6.081463 22 6 0 3.776377 1.357078 6.649726 23 6 0 2.638554 1.429174 5.842826 24 1 0 1.661098 1.330901 6.309344 25 1 0 3.672070 1.204880 7.721284 26 1 0 5.932026 1.427387 6.706709 27 1 0 6.151121 1.779617 4.253699 28 1 0 4.147228 1.909814 2.836278 29 6 0 -1.116513 -0.227103 -0.959997 30 1 0 -0.921860 0.416317 -1.829244 31 1 0 -1.300733 -1.236158 -1.353778 32 1 0 -2.038454 0.121703 -0.481797 33 1 0 0.997137 -0.559508 -0.400193 34 1 0 -0.990604 0.484097 1.671024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337734 0.000000 3 C 2.532239 1.511022 0.000000 4 H 2.667072 2.127737 1.101490 0.000000 5 C 3.413055 2.525628 1.544595 2.170598 0.000000 6 H 3.267293 2.784651 2.188159 2.512281 1.096744 7 H 4.372083 3.483759 2.197949 2.533642 1.096149 8 H 3.814135 2.790198 2.194637 3.091389 1.097078 9 Si 4.028469 2.843806 1.921711 2.435536 2.889975 10 C 4.892513 3.573472 3.138054 4.029341 3.595404 11 H 5.867425 4.574925 4.093580 4.873552 4.589392 12 H 4.548949 3.309517 3.365229 4.322366 3.951051 13 H 5.235545 3.905335 3.357003 4.325562 3.314596 14 C 4.285514 3.454251 3.105729 3.205672 4.487712 15 H 5.344356 4.461928 4.068570 4.216368 5.335252 16 H 4.367850 3.783352 3.335847 3.057353 4.761283 17 H 3.824786 3.135224 3.294656 3.506384 4.749436 18 C 5.522501 4.444807 3.106759 3.205073 3.515601 19 C 5.918411 5.072294 3.709756 3.364380 4.224670 20 C 7.213175 6.393861 4.972070 4.586514 5.232758 21 C 8.058049 7.100383 5.638800 5.469622 5.621014 22 C 7.789135 6.682893 5.273140 5.382336 5.117629 23 C 6.604036 5.429131 4.101482 4.382881 4.080199 24 H 6.696368 5.429707 4.258168 4.785133 4.100387 25 H 8.651222 7.497397 6.120721 6.328457 5.798617 26 H 9.078431 8.151719 6.675471 6.459334 6.576345 27 H 7.710272 7.034236 5.654207 5.090333 5.979473 28 H 5.427438 4.772185 3.557591 2.959308 4.356802 29 C 1.502508 2.524112 3.940751 4.161299 4.718390 30 H 2.162346 3.242488 4.584354 4.628338 5.559246 31 H 2.158842 3.250376 4.561127 4.746469 5.058309 32 H 2.159953 2.678815 4.188081 4.647171 4.926195 33 H 1.092422 2.093819 2.750701 2.453182 3.564490 34 H 2.085113 1.093621 2.227078 3.078518 3.011644 6 7 8 9 10 6 H 0.000000 7 H 1.776782 0.000000 8 H 1.765549 1.771421 0.000000 9 Si 3.866572 3.041973 3.149337 0.000000 10 C 4.620009 3.857158 3.222221 1.895888 0.000000 11 H 5.645774 4.700988 4.243023 2.508274 1.096437 12 H 4.846469 4.466543 3.479573 2.504387 1.096584 13 H 4.326243 3.487816 2.704476 2.526463 1.096177 14 C 5.286873 4.751403 4.842124 1.894022 3.093973 15 H 6.218545 5.488045 5.592140 2.507208 3.285876 16 H 5.436165 4.946123 5.326446 2.515567 4.057621 17 H 5.446181 5.234053 5.005997 2.504251 3.328702 18 C 4.478656 3.020007 3.941179 1.896074 3.099839 19 C 4.991791 3.642890 4.907142 2.881012 4.412750 20 C 5.934147 4.445618 5.903091 4.194889 5.535678 21 C 6.391645 4.709847 6.103255 4.727383 5.668280 22 C 6.008176 4.247900 5.367131 4.209316 4.729803 23 C 5.077676 3.398416 4.248478 2.900680 3.350268 24 H 5.146111 3.556741 3.980016 3.029113 2.823532 25 H 6.681639 4.908871 5.900326 5.056144 5.258079 26 H 7.287412 5.609338 7.060775 5.814446 6.710789 27 H 6.563151 5.212079 6.751924 5.035113 6.511512 28 H 4.995111 3.969144 5.164649 2.996399 4.772037 29 C 4.492396 5.746265 4.906803 5.254478 5.811380 30 H 5.369655 6.530150 5.843963 5.735541 6.428649 31 H 4.607404 6.093547 5.231002 6.080077 6.611106 32 H 4.850135 5.990638 4.884442 5.255225 5.456890 33 H 3.241312 4.374588 4.220040 4.379734 5.553018 34 H 3.406537 3.986445 2.871351 3.014713 3.130437 11 12 13 14 15 11 H 0.000000 12 H 1.766516 0.000000 13 H 1.769852 1.766613 0.000000 14 C 3.318038 3.285695 4.062739 0.000000 15 H 3.136105 3.550679 4.311733 1.096286 0.000000 16 H 4.317401 4.309195 4.940287 1.096516 1.768876 17 H 3.659343 3.147653 4.330448 1.096162 1.774035 18 C 3.302180 4.054795 3.352697 3.090339 3.326671 19 C 4.596605 5.282915 4.733860 3.505629 3.764205 20 C 5.595828 6.491454 5.722185 4.827812 4.935725 21 C 5.604613 6.720769 5.661138 5.640753 5.625679 22 C 4.611471 5.820305 4.578336 5.403755 5.352076 23 C 3.334056 4.434788 3.265782 4.260545 4.293243 24 H 2.744534 3.907516 2.519571 4.531632 4.526425 25 H 5.045884 6.351159 4.953824 6.322225 6.201648 26 H 6.598613 7.775409 6.655698 6.680095 6.618451 27 H 6.586084 7.421162 6.749030 5.428547 5.552233 28 H 5.049211 5.482495 5.236542 3.165821 3.583554 29 C 6.752521 5.220775 6.177056 5.281765 6.265320 30 H 7.286370 5.827037 6.929783 5.404933 6.353989 31 H 7.605840 6.045521 6.841238 6.281294 7.290542 32 H 6.360256 4.706285 5.820019 5.309339 6.194503 33 H 6.508163 5.372673 5.875750 4.601421 5.695181 34 H 4.123065 2.585054 3.465409 3.630035 4.489973 16 17 18 19 20 16 H 0.000000 17 H 1.766006 0.000000 18 C 3.291360 4.047761 0.000000 19 C 3.248917 4.532874 1.408489 0.000000 20 C 4.521949 5.883473 2.447670 1.395166 0.000000 21 C 5.553153 6.696550 2.831465 2.417356 1.396489 22 C 5.587364 6.393230 2.446890 2.782620 2.412706 23 C 4.612760 5.173984 1.406794 2.403053 2.783911 24 H 5.099689 5.305691 2.163554 3.396620 3.871247 25 H 6.593001 7.277686 3.426572 3.869928 3.400091 26 H 6.540209 7.747677 3.918544 3.403692 2.158334 27 H 4.926469 6.466323 3.427806 2.154904 1.087316 28 H 2.603469 4.122031 2.166965 1.088709 2.140646 29 C 5.436831 4.568374 6.896234 7.350177 8.671722 30 H 5.431730 4.610182 7.368266 7.690623 9.019668 31 H 6.396879 5.626844 7.628205 8.059223 9.328954 32 H 5.668758 4.497617 7.027406 7.659692 9.013170 33 H 4.430629 4.305586 5.599170 5.748929 6.960932 34 H 4.222988 3.153409 4.786427 5.635058 6.967242 21 22 23 24 25 21 C 0.000000 22 C 1.395165 0.000000 23 C 2.418259 1.396756 0.000000 24 H 3.394362 2.142651 1.087528 0.000000 25 H 2.156196 1.087327 2.155706 2.460379 0.000000 26 H 1.087079 2.157547 3.404887 4.290458 2.487222 27 H 2.157328 3.399838 3.871210 4.958561 4.301182 28 H 3.393998 3.871103 3.398006 4.310240 4.958427 29 C 9.511068 9.184656 7.944947 7.936360 10.017273 30 H 9.965520 9.739169 8.518397 8.587476 10.627258 31 H 10.145555 9.826393 8.626302 8.607303 10.632225 32 H 9.751617 9.284236 7.974004 7.827416 10.053552 33 H 7.909501 7.816575 6.754583 7.002312 8.730792 34 H 7.541181 6.947926 5.609625 5.409492 7.672399 26 27 28 29 30 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.289344 2.457971 0.000000 29 C 10.545028 9.166682 6.832649 0.000000 30 H 10.993658 9.428035 7.049347 1.098848 0.000000 31 H 11.152521 9.801471 7.558703 1.098723 1.760763 32 H 10.812399 9.604308 7.243592 1.095590 1.774597 33 H 8.877440 7.327603 5.147365 2.211649 2.583984 34 H 8.612242 7.704078 5.457821 2.728357 3.501599 31 32 33 34 31 H 0.000000 32 H 1.774364 0.000000 33 H 2.578253 3.112157 0.000000 34 H 3.493549 2.421561 3.054532 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875037 0.2936471 0.2875064 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.4042837996 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000037 0.000069 0.000045 Rot= 1.000000 -0.000016 -0.000012 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941524318 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001054858 0.003377952 -0.001008994 2 6 -0.001608996 -0.005961226 0.001478470 3 6 0.000585762 0.006435300 -0.000284044 4 1 -0.000033964 -0.003819649 -0.000188757 5 6 -0.000006242 -0.000036388 0.000020093 6 1 -0.000000280 0.000010560 -0.000002527 7 1 -0.000003042 0.000001566 -0.000003170 8 1 -0.000001045 0.000014495 -0.000007479 9 14 0.000016214 -0.000011047 -0.000007117 10 6 0.000003712 -0.000008706 0.000006994 11 1 0.000000778 0.000005487 -0.000001015 12 1 0.000002015 0.000005418 -0.000007606 13 1 -0.000007537 0.000008619 0.000002963 14 6 -0.000005755 0.000012170 0.000016120 15 1 0.000005417 0.000002928 -0.000011853 16 1 0.000006197 -0.000002019 -0.000000785 17 1 0.000000686 -0.000008319 -0.000000466 18 6 -0.000008086 0.000000476 0.000005407 19 6 0.000007106 -0.000008255 -0.000002841 20 6 -0.000000491 -0.000000355 -0.000001946 21 6 -0.000004492 -0.000006216 0.000003694 22 6 0.000004772 0.000001412 0.000002001 23 6 0.000000206 -0.000011620 -0.000004518 24 1 -0.000002157 0.000001779 -0.000000696 25 1 -0.000001091 -0.000002165 0.000000541 26 1 -0.000000103 -0.000007173 0.000001257 27 1 0.000000562 -0.000005592 0.000001988 28 1 0.000000269 -0.000003049 0.000001808 29 6 -0.000007009 -0.000000105 -0.000006571 30 1 0.000000566 0.000004220 0.000000991 31 1 -0.000000767 0.000005211 -0.000001026 32 1 0.000001623 0.000004948 -0.000000770 33 1 -0.000001641 0.000001337 0.000002454 34 1 0.000001955 -0.000001996 -0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.006435300 RMS 0.001039986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980745 RMS 0.000358259 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 6 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.71D-07 DEPred=-1.47D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.61D-03 DXMaxT set to 4.17D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00082 0.00100 0.00173 0.00208 0.00246 Eigenvalues --- 0.00280 0.01174 0.01497 0.01865 0.02007 Eigenvalues --- 0.02092 0.02110 0.02135 0.02143 0.02150 Eigenvalues --- 0.02157 0.02353 0.02900 0.03086 0.03376 Eigenvalues --- 0.04267 0.04510 0.04705 0.05355 0.05427 Eigenvalues --- 0.05509 0.05618 0.05745 0.05826 0.05901 Eigenvalues --- 0.07154 0.07199 0.10221 0.12426 0.13760 Eigenvalues --- 0.14726 0.15186 0.15834 0.15938 0.15973 Eigenvalues --- 0.15985 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16013 0.16016 0.16053 0.16140 0.16150 Eigenvalues --- 0.16332 0.16672 0.16903 0.17171 0.17739 Eigenvalues --- 0.18497 0.19060 0.19799 0.19947 0.20014 Eigenvalues --- 0.21983 0.22001 0.22052 0.23476 0.23987 Eigenvalues --- 0.28213 0.31753 0.33501 0.33838 0.33869 Eigenvalues --- 0.33895 0.34041 0.34058 0.34079 0.34092 Eigenvalues --- 0.34133 0.34141 0.34193 0.34272 0.34375 Eigenvalues --- 0.34528 0.34791 0.34949 0.35115 0.35124 Eigenvalues --- 0.35128 0.35154 0.35475 0.41357 0.41445 Eigenvalues --- 0.44727 0.45540 0.46269 0.46365 0.57917 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.24573095D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19088 -0.18693 -0.00395 Iteration 1 RMS(Cart)= 0.00029642 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52795 0.00000 -0.00001 0.00000 -0.00001 2.52794 R2 2.83933 0.00001 0.00001 0.00002 0.00004 2.83937 R3 2.06438 0.00000 0.00000 -0.00001 -0.00001 2.06437 R4 2.85542 0.00002 0.00000 0.00004 0.00004 2.85546 R5 2.06664 0.00000 -0.00001 -0.00001 -0.00002 2.06663 R6 2.08151 0.00000 -0.00001 0.00001 0.00000 2.08152 R7 2.91886 0.00001 0.00005 0.00003 0.00008 2.91895 R8 3.63151 -0.00001 -0.00004 -0.00005 -0.00008 3.63142 R9 2.07255 -0.00001 -0.00002 -0.00001 -0.00003 2.07251 R10 2.07142 0.00000 0.00000 -0.00001 -0.00001 2.07141 R11 2.07318 -0.00001 -0.00001 -0.00001 -0.00002 2.07315 R12 3.58271 0.00001 0.00001 0.00001 0.00002 3.58273 R13 3.57918 0.00000 0.00001 0.00001 0.00001 3.57920 R14 3.58306 0.00000 -0.00003 -0.00002 -0.00004 3.58302 R15 2.07197 0.00000 0.00001 0.00000 0.00001 2.07198 R16 2.07224 0.00000 0.00000 0.00001 0.00001 2.07225 R17 2.07147 0.00000 0.00000 -0.00001 -0.00001 2.07147 R18 2.07168 0.00000 0.00000 -0.00001 -0.00001 2.07168 R19 2.07211 0.00000 0.00000 0.00001 0.00001 2.07212 R20 2.07145 0.00000 -0.00001 0.00001 0.00000 2.07145 R21 2.66166 0.00000 0.00000 0.00001 0.00001 2.66167 R22 2.65846 0.00000 0.00000 -0.00001 -0.00001 2.65845 R23 2.63648 0.00000 0.00000 -0.00001 -0.00001 2.63647 R24 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R25 2.63898 0.00000 0.00000 0.00001 0.00001 2.63899 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63648 0.00000 0.00000 -0.00001 -0.00001 2.63647 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63949 0.00000 0.00000 0.00001 0.00001 2.63950 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R33 2.07629 0.00000 0.00000 -0.00001 0.00000 2.07628 R34 2.07036 0.00000 0.00000 0.00000 -0.00001 2.07036 A1 2.18725 0.00000 -0.00001 -0.00002 -0.00003 2.18721 A2 2.07077 0.00000 0.00004 0.00000 0.00004 2.07080 A3 2.02506 0.00000 -0.00003 0.00003 0.00000 2.02506 A4 2.18793 0.00003 0.00004 -0.00004 -0.00001 2.18793 A5 2.05505 0.00013 -0.00002 0.00000 -0.00002 2.05503 A6 2.03534 -0.00003 -0.00001 0.00003 0.00002 2.03536 A7 1.88564 0.00002 -0.00001 -0.00001 -0.00002 1.88562 A8 1.94583 -0.00033 -0.00003 0.00001 -0.00003 1.94580 A9 1.94283 0.00036 0.00001 0.00002 0.00002 1.94285 A10 1.90385 -0.00102 -0.00002 0.00007 0.00005 1.90390 A11 1.81549 0.00104 0.00002 -0.00012 -0.00010 1.81538 A12 1.96375 -0.00003 0.00004 0.00004 0.00007 1.96382 A13 1.93266 -0.00001 -0.00003 -0.00004 -0.00007 1.93259 A14 1.94687 0.00000 -0.00003 0.00000 -0.00003 1.94684 A15 1.94128 -0.00002 -0.00004 -0.00008 -0.00012 1.94117 A16 1.88914 0.00000 0.00004 0.00002 0.00007 1.88921 A17 1.87062 0.00001 0.00005 0.00006 0.00011 1.87073 A18 1.88041 0.00001 0.00002 0.00004 0.00005 1.88046 A19 1.92978 0.00001 0.00001 0.00006 0.00007 1.92985 A20 1.90172 -0.00001 -0.00004 -0.00011 -0.00015 1.90157 A21 1.90115 0.00000 -0.00001 -0.00004 -0.00005 1.90110 A22 1.91020 -0.00001 -0.00004 -0.00009 -0.00012 1.91007 A23 1.91403 0.00000 0.00001 0.00007 0.00008 1.91411 A24 1.90674 0.00001 0.00007 0.00010 0.00017 1.90692 A25 1.93860 0.00000 -0.00003 -0.00002 -0.00005 1.93855 A26 1.93345 -0.00001 0.00000 -0.00012 -0.00012 1.93332 A27 1.96256 0.00002 0.00005 0.00014 0.00019 1.96275 A28 1.87310 0.00000 0.00000 -0.00002 -0.00003 1.87307 A29 1.87875 -0.00001 -0.00001 0.00000 -0.00001 1.87874 A30 1.87357 0.00000 0.00000 0.00001 0.00001 1.87357 A31 1.93956 0.00002 0.00006 0.00014 0.00020 1.93976 A32 1.95021 0.00000 0.00001 -0.00002 -0.00002 1.95019 A33 1.93585 -0.00002 -0.00007 -0.00011 -0.00017 1.93568 A34 1.87700 -0.00001 -0.00002 -0.00001 -0.00003 1.87697 A35 1.88543 0.00000 0.00000 0.00001 0.00001 1.88544 A36 1.87274 0.00000 0.00002 -0.00001 0.00001 1.87275 A37 2.10539 0.00000 0.00002 -0.00002 0.00001 2.10539 A38 2.13213 0.00000 -0.00003 0.00001 -0.00001 2.13212 A39 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 A40 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A41 2.09183 0.00000 0.00000 0.00000 -0.00001 2.09182 A42 2.06861 0.00000 0.00000 0.00001 0.00001 2.06862 A43 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A44 2.09359 0.00000 0.00000 0.00001 0.00000 2.09359 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08734 0.00000 0.00000 0.00000 0.00000 2.08735 A47 2.09759 0.00000 0.00000 0.00000 -0.00001 2.09758 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09495 0.00000 0.00000 0.00000 0.00000 2.09494 A50 2.09569 0.00000 0.00000 0.00000 0.00000 2.09570 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A53 2.09034 0.00000 0.00000 -0.00001 -0.00001 2.09034 A54 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A55 1.94622 0.00000 -0.00001 0.00001 -0.00001 1.94621 A56 1.94143 0.00000 -0.00002 0.00001 -0.00001 1.94142 A57 1.94635 0.00000 0.00002 -0.00003 -0.00001 1.94633 A58 1.85870 0.00000 0.00000 0.00001 0.00001 1.85871 A59 1.88381 0.00000 0.00001 -0.00001 0.00000 1.88381 A60 1.88360 0.00000 0.00001 0.00001 0.00002 1.88362 D1 3.08421 0.00076 0.00007 -0.00007 0.00000 3.08421 D2 0.05240 -0.00076 -0.00003 0.00012 0.00009 0.05249 D3 -0.07423 0.00076 0.00008 -0.00013 -0.00005 -0.07428 D4 -3.10604 -0.00076 -0.00002 0.00006 0.00004 -3.10600 D5 2.08680 0.00000 0.00003 -0.00020 -0.00017 2.08664 D6 -2.12427 0.00000 0.00001 -0.00018 -0.00017 -2.12444 D7 -0.02052 0.00000 0.00002 -0.00017 -0.00015 -0.02067 D8 -1.03834 0.00000 0.00002 -0.00014 -0.00012 -1.03846 D9 1.03377 0.00000 0.00000 -0.00012 -0.00012 1.03365 D10 3.13753 0.00000 0.00001 -0.00011 -0.00011 3.13742 D11 0.43633 -0.00298 0.00000 0.00000 0.00000 0.43633 D12 -1.65543 -0.00154 0.00005 -0.00008 -0.00003 -1.65546 D13 2.41926 -0.00153 0.00002 -0.00015 -0.00012 2.41913 D14 -2.81394 -0.00148 0.00010 -0.00019 -0.00009 -2.81403 D15 1.37749 -0.00004 0.00015 -0.00027 -0.00012 1.37736 D16 -0.83101 -0.00002 0.00012 -0.00033 -0.00022 -0.83123 D17 1.04142 -0.00034 -0.00012 0.00007 -0.00005 1.04137 D18 -3.13662 -0.00034 -0.00011 0.00007 -0.00003 -3.13666 D19 -1.03668 -0.00034 -0.00013 0.00006 -0.00007 -1.03674 D20 -1.03955 0.00049 -0.00008 0.00004 -0.00004 -1.03959 D21 1.06560 0.00049 -0.00006 0.00004 -0.00002 1.06557 D22 -3.11764 0.00049 -0.00009 0.00003 -0.00006 -3.11770 D23 -3.04477 -0.00014 -0.00011 0.00012 0.00002 -3.04476 D24 -0.93962 -0.00014 -0.00009 0.00012 0.00003 -0.93959 D25 1.16032 -0.00014 -0.00012 0.00012 0.00000 1.16032 D26 1.11411 -0.00032 0.00010 -0.00012 -0.00002 1.11410 D27 -0.98596 -0.00031 0.00017 0.00002 0.00019 -0.98577 D28 -3.06463 -0.00032 0.00011 -0.00001 0.00010 -3.06453 D29 3.14055 0.00046 0.00010 -0.00019 -0.00009 3.14047 D30 1.04048 0.00047 0.00017 -0.00006 0.00012 1.04059 D31 -1.03819 0.00046 0.00011 -0.00009 0.00003 -1.03816 D32 -1.08451 -0.00015 0.00011 -0.00017 -0.00006 -1.08456 D33 3.09860 -0.00014 0.00018 -0.00003 0.00015 3.09875 D34 1.01994 -0.00015 0.00012 -0.00006 0.00006 1.01999 D35 3.11909 0.00001 0.00022 0.00010 0.00032 3.11941 D36 -1.08412 0.00000 0.00019 -0.00002 0.00018 -1.08394 D37 1.01236 0.00000 0.00022 0.00001 0.00023 1.01259 D38 -1.06909 0.00000 0.00015 -0.00005 0.00010 -1.06899 D39 1.01088 -0.00001 0.00012 -0.00016 -0.00004 1.01084 D40 3.10736 -0.00001 0.00015 -0.00014 0.00001 3.10737 D41 1.02235 0.00001 0.00022 0.00007 0.00029 1.02264 D42 3.10233 0.00000 0.00019 -0.00005 0.00014 3.10247 D43 -1.08438 0.00000 0.00022 -0.00003 0.00020 -1.08419 D44 3.11280 0.00000 -0.00005 -0.00061 -0.00066 3.11215 D45 -1.07367 0.00000 -0.00002 -0.00055 -0.00057 -1.07425 D46 1.01509 0.00000 -0.00004 -0.00065 -0.00069 1.01440 D47 1.00070 0.00000 0.00000 -0.00057 -0.00057 1.00013 D48 3.09741 0.00000 0.00002 -0.00051 -0.00049 3.09692 D49 -1.09701 0.00000 0.00000 -0.00061 -0.00060 -1.09762 D50 -1.09521 0.00000 -0.00004 -0.00067 -0.00071 -1.09591 D51 1.00150 0.00000 -0.00002 -0.00061 -0.00062 1.00088 D52 3.09026 -0.00001 -0.00003 -0.00071 -0.00074 3.08953 D53 1.22597 0.00000 0.00020 -0.00030 -0.00010 1.22587 D54 -1.90440 0.00000 0.00020 -0.00015 0.00005 -1.90434 D55 -2.94311 0.00000 0.00020 -0.00020 0.00000 -2.94311 D56 0.20971 0.00000 0.00021 -0.00005 0.00016 0.20987 D57 -0.84956 0.00000 0.00021 -0.00020 0.00001 -0.84955 D58 2.30326 0.00000 0.00022 -0.00005 0.00016 2.30342 D59 -3.13005 0.00000 0.00013 -0.00004 0.00009 -3.12996 D60 0.01512 0.00000 0.00007 0.00006 0.00013 0.01525 D61 0.00086 0.00000 0.00012 -0.00018 -0.00005 0.00080 D62 -3.13716 0.00000 0.00006 -0.00008 -0.00002 -3.13718 D63 3.13070 0.00000 -0.00012 0.00004 -0.00008 3.13063 D64 -0.01352 0.00000 -0.00007 -0.00011 -0.00018 -0.01370 D65 -0.00003 0.00000 -0.00011 0.00019 0.00007 0.00004 D66 3.13893 0.00000 -0.00006 0.00003 -0.00003 3.13890 D67 -0.00113 0.00000 -0.00008 0.00012 0.00003 -0.00110 D68 -3.14009 0.00000 -0.00005 0.00006 0.00001 -3.14008 D69 3.13693 0.00000 -0.00002 0.00002 0.00000 3.13693 D70 -0.00203 0.00000 0.00002 -0.00004 -0.00002 -0.00205 D71 0.00055 0.00000 0.00003 -0.00006 -0.00003 0.00052 D72 -3.13969 0.00000 0.00004 -0.00007 -0.00003 -3.13972 D73 3.13951 0.00000 -0.00001 0.00000 -0.00001 3.13950 D74 -0.00074 0.00000 0.00000 -0.00001 -0.00001 -0.00075 D75 0.00026 0.00000 -0.00002 0.00007 0.00005 0.00031 D76 -3.13984 0.00000 0.00000 0.00002 0.00003 -3.13981 D77 3.14050 0.00000 -0.00003 0.00008 0.00005 3.14055 D78 0.00040 0.00000 0.00000 0.00003 0.00003 0.00043 D79 -0.00052 0.00000 0.00007 -0.00014 -0.00007 -0.00059 D80 -3.13951 0.00000 0.00002 0.00001 0.00003 -3.13949 D81 3.13957 0.00000 0.00004 -0.00009 -0.00005 3.13953 D82 0.00058 0.00000 -0.00001 0.00006 0.00005 0.00063 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001877 0.001800 NO RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-2.055003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039241 -0.220131 0.000354 2 6 0 -0.017423 0.179757 1.275658 3 6 0 1.125886 0.121633 2.261922 4 1 0 2.068691 0.141173 1.692694 5 6 0 1.075368 -1.167509 3.111315 6 1 0 1.132917 -2.056427 2.471532 7 1 0 1.901529 -1.208314 3.830571 8 1 0 0.137059 -1.234614 3.675784 9 14 0 1.200096 1.710781 3.339838 10 6 0 -0.358068 1.863938 4.408997 11 1 0 -0.314122 2.756571 5.044185 12 1 0 -1.252964 1.953480 3.781582 13 1 0 -0.503431 0.996985 5.063867 14 6 0 1.335213 3.219542 2.202855 15 1 0 1.350091 4.150576 2.781467 16 1 0 2.249394 3.191667 1.597997 17 1 0 0.487072 3.264312 1.509873 18 6 0 2.732511 1.627579 4.453298 19 6 0 4.024574 1.750957 3.906297 20 6 0 5.166732 1.679149 4.704292 21 6 0 5.044513 1.481770 6.081352 22 6 0 3.776489 1.356936 6.649688 23 6 0 2.638620 1.429123 5.842851 24 1 0 1.661178 1.330945 6.309419 25 1 0 3.672231 1.204714 7.721247 26 1 0 5.932146 1.427036 6.706536 27 1 0 6.151125 1.779391 4.253539 28 1 0 4.147151 1.909807 2.836239 29 6 0 -1.116308 -0.227012 -0.959983 30 1 0 -0.921736 0.416622 -1.829088 31 1 0 -1.300315 -1.236022 -1.353971 32 1 0 -2.038322 0.121535 -0.481743 33 1 0 0.997363 -0.559240 -0.400120 34 1 0 -0.990627 0.483917 1.671071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337730 0.000000 3 C 2.532250 1.511043 0.000000 4 H 2.667062 2.127740 1.101491 0.000000 5 C 3.413087 2.525660 1.544640 2.170674 0.000000 6 H 3.267236 2.784586 2.188135 2.512311 1.096727 7 H 4.372091 3.483776 2.197963 2.533688 1.096145 8 H 3.814122 2.790146 2.194583 3.091381 1.097065 9 Si 4.028419 2.843805 1.921666 2.435408 2.890040 10 C 4.892579 3.573558 3.138101 4.029315 3.595607 11 H 5.867354 4.574909 4.093593 4.873458 4.589670 12 H 4.548853 3.309428 3.365109 4.322187 3.951071 13 H 5.235937 3.905714 3.357353 4.325857 3.315133 14 C 4.285079 3.453927 3.105534 3.205404 4.487654 15 H 5.343781 4.461497 4.068485 4.216293 5.335383 16 H 4.367792 3.783380 3.335892 3.057309 4.761396 17 H 3.823682 3.134302 3.293948 3.505559 4.748869 18 C 5.522359 4.444742 3.106646 3.204840 3.515617 19 C 5.918147 5.072147 3.709590 3.364064 4.224602 20 C 7.212868 6.393682 4.971867 4.586170 5.232619 21 C 8.057776 7.100221 5.638586 5.469282 5.620846 22 C 7.788954 6.682793 5.272965 5.382048 5.117515 23 C 6.603907 5.429064 4.101335 4.382630 4.080140 24 H 6.696329 5.429704 4.258075 4.784953 4.100404 25 H 8.651068 7.497313 6.120553 6.328184 5.798501 26 H 9.078125 8.151534 6.675238 6.458974 6.576136 27 H 7.709915 7.034031 5.654001 5.089986 5.979315 28 H 5.427136 4.772019 3.557449 2.959013 4.356764 29 C 1.502527 2.524103 3.940769 4.161306 4.718416 30 H 2.162358 3.242427 4.584336 4.628333 5.559270 31 H 2.158852 3.250414 4.561180 4.746475 5.058393 32 H 2.159959 2.678783 4.188068 4.647162 4.926131 33 H 1.092416 2.093833 2.750740 2.453200 3.564583 34 H 2.085091 1.093613 2.227102 3.078533 3.011619 6 7 8 9 10 6 H 0.000000 7 H 1.776808 0.000000 8 H 1.765597 1.771441 0.000000 9 Si 3.866565 3.042029 3.149326 0.000000 10 C 4.620181 3.857342 3.222387 1.895899 0.000000 11 H 5.646009 4.701306 4.243305 2.508253 1.096443 12 H 4.846444 4.466561 3.479555 2.504306 1.096588 13 H 4.326797 3.488295 2.705003 2.526616 1.096172 14 C 5.286678 4.751429 4.841962 1.894030 3.093853 15 H 6.218530 5.488388 5.592095 2.507365 3.285632 16 H 5.436183 4.946234 5.326455 2.515564 4.057517 17 H 5.445381 5.233614 5.005399 2.504124 3.328698 18 C 4.478617 3.020035 3.941199 1.896052 3.099921 19 C 4.991634 3.642848 4.907091 2.881000 4.412825 20 C 5.933920 4.445491 5.903004 4.194870 5.535772 21 C 6.391418 4.709662 6.103164 4.727355 5.668396 22 C 6.008037 4.247753 5.367093 4.209288 4.729938 23 C 5.077598 3.398331 4.248469 2.900647 3.350395 24 H 5.146137 3.556725 3.980084 3.029072 2.823658 25 H 6.681517 4.908712 5.900299 5.056114 5.258221 26 H 7.287137 5.609110 7.060656 5.814418 6.710914 27 H 6.562885 5.211944 6.751816 5.035101 6.511598 28 H 4.994961 3.969156 5.164597 2.996390 4.772072 29 C 4.492335 5.746277 4.906784 5.254448 5.811449 30 H 5.369628 6.530159 5.843907 5.735400 6.428542 31 H 4.607402 6.093606 5.231107 6.080094 6.611307 32 H 4.849960 5.990573 4.884307 5.255239 5.456973 33 H 3.241347 4.374649 4.220100 4.379655 5.553070 34 H 3.406395 3.986433 2.871219 3.014838 3.130628 11 12 13 14 15 11 H 0.000000 12 H 1.766507 0.000000 13 H 1.769849 1.766618 0.000000 14 C 3.317801 3.285415 4.062729 0.000000 15 H 3.135722 3.550121 4.311616 1.096284 0.000000 16 H 4.317074 4.309021 4.940337 1.096520 1.768856 17 H 3.659382 3.147486 4.330444 1.096162 1.774040 18 C 3.302384 4.054803 3.352875 3.090515 3.327404 19 C 4.596773 5.282895 4.734055 3.505869 3.765139 20 C 5.596081 6.491468 5.722360 4.828099 4.936796 21 C 5.604980 6.720839 5.661270 5.641055 5.626769 22 C 4.611910 5.820421 4.578440 5.404022 5.353034 23 C 3.334467 4.434886 3.265892 4.260756 4.294029 24 H 2.745002 3.907651 2.519616 4.531768 4.526979 25 H 5.046378 6.351312 4.953885 6.322486 6.202569 26 H 6.599010 7.775494 6.655821 6.680421 6.619598 27 H 6.586306 7.421158 6.749216 5.428844 5.553327 28 H 5.049256 5.482411 5.236744 3.166003 3.584353 29 C 6.752429 5.220694 6.177423 5.281309 6.264570 30 H 7.286044 5.826771 6.929981 5.404326 6.353017 31 H 7.605904 6.045582 6.841783 6.280849 7.289852 32 H 6.360201 4.706245 5.820317 5.308997 6.193791 33 H 6.508075 5.372556 5.876170 4.600958 5.694671 34 H 4.123168 2.585091 3.465785 3.629872 4.489580 16 17 18 19 20 16 H 0.000000 17 H 1.766019 0.000000 18 C 3.291279 4.047796 0.000000 19 C 3.248871 4.532882 1.408495 0.000000 20 C 4.521907 5.883560 2.447670 1.395162 0.000000 21 C 5.553100 6.696727 2.831461 2.417354 1.396493 22 C 5.587292 6.393438 2.446889 2.782623 2.412709 23 C 4.612683 5.174145 1.406790 2.403057 2.783915 24 H 5.099586 5.305853 2.163546 3.396622 3.871251 25 H 6.592923 7.277936 3.426569 3.869931 3.400094 26 H 6.540165 7.747886 3.918540 3.403688 2.158333 27 H 4.926452 6.466390 3.427808 2.154903 1.087316 28 H 2.603438 4.121906 2.166966 1.088708 2.140647 29 C 5.436780 4.567314 6.896124 7.349946 8.671450 30 H 5.431561 4.608984 7.368061 7.690323 9.019339 31 H 6.396795 5.625776 7.628124 8.058964 9.328637 32 H 5.668822 4.496798 7.027350 7.659544 9.012986 33 H 4.430503 4.304418 5.598981 5.748586 6.960534 34 H 4.223149 3.152805 4.786493 5.635057 6.967215 21 22 23 24 25 21 C 0.000000 22 C 1.395161 0.000000 23 C 2.418259 1.396761 0.000000 24 H 3.394365 2.142662 1.087528 0.000000 25 H 2.156194 1.087327 2.155709 2.460391 0.000000 26 H 1.087080 2.157545 3.404889 4.290466 2.487223 27 H 2.157330 3.399837 3.871213 4.958565 4.301182 28 H 3.394000 3.871105 3.398005 4.310235 4.958428 29 C 9.510839 9.184522 7.944861 7.936363 10.017170 30 H 9.965226 9.738950 8.518212 8.587359 10.627065 31 H 10.145307 9.826287 8.626265 8.607398 10.632167 32 H 9.751462 9.284156 7.973962 7.827442 10.053494 33 H 7.909148 7.816333 6.754406 7.002240 8.730581 34 H 7.541168 6.947963 5.609688 5.409603 7.672446 26 27 28 29 30 26 H 0.000000 27 H 2.487831 0.000000 28 H 4.289345 2.457979 0.000000 29 C 10.544766 9.166354 6.832371 0.000000 30 H 10.993339 9.427664 7.049006 1.098848 0.000000 31 H 11.152226 9.801063 7.558372 1.098721 1.760765 32 H 10.812217 9.604084 7.243410 1.095586 1.774593 33 H 8.877045 7.327141 5.146977 2.211658 2.584028 34 H 8.612210 7.704026 5.457796 2.728306 3.501483 31 32 33 34 31 H 0.000000 32 H 1.774373 0.000000 33 H 2.578215 3.112154 0.000000 34 H 3.493562 2.421485 3.054523 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874297 0.2936604 0.2875128 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.4069905854 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000032 0.000050 0.000053 Rot= 1.000000 -0.000003 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941524343 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001041396 0.003382348 -0.001019218 2 6 -0.001594956 -0.005970265 0.001488284 3 6 0.000577710 0.006418116 -0.000290484 4 1 -0.000033107 -0.003826955 -0.000189770 5 6 -0.000000669 0.000006538 0.000002157 6 1 -0.000002436 -0.000001220 0.000000005 7 1 -0.000003756 -0.000002621 -0.000001515 8 1 -0.000004437 0.000002724 -0.000002073 9 14 0.000003028 -0.000000552 -0.000002118 10 6 0.000003097 -0.000000741 0.000005246 11 1 0.000000997 0.000002706 -0.000001675 12 1 0.000001345 0.000004309 -0.000004313 13 1 -0.000003013 0.000004372 0.000000366 14 6 0.000003773 0.000008758 0.000014883 15 1 0.000003970 -0.000001058 -0.000004937 16 1 0.000002476 -0.000002805 -0.000003113 17 1 0.000002046 -0.000002977 -0.000003377 18 6 -0.000001501 -0.000003468 0.000004515 19 6 0.000002146 -0.000003380 -0.000000753 20 6 -0.000000382 -0.000003866 -0.000000103 21 6 -0.000001132 -0.000004305 0.000001570 22 6 -0.000000488 -0.000003073 0.000000739 23 6 0.000001923 -0.000000628 -0.000000010 24 1 -0.000001656 -0.000000414 -0.000000234 25 1 -0.000000872 -0.000002979 0.000000633 26 1 -0.000000563 -0.000005702 0.000001664 27 1 0.000000688 -0.000005718 0.000001723 28 1 0.000001036 -0.000003104 0.000000917 29 6 0.000004147 -0.000001232 -0.000001795 30 1 0.000000663 0.000003917 0.000000353 31 1 -0.000002446 0.000004771 -0.000001210 32 1 -0.000000765 0.000004872 -0.000000467 33 1 0.000002263 0.000000782 0.000002723 34 1 -0.000000524 0.000002850 0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006418116 RMS 0.001039705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002983974 RMS 0.000358621 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 6 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.49D-08 DEPred=-2.06D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.17D-03 DXMaxT set to 4.17D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00083 0.00100 0.00174 0.00207 0.00244 Eigenvalues --- 0.00285 0.01150 0.01510 0.01869 0.01995 Eigenvalues --- 0.02091 0.02110 0.02137 0.02143 0.02151 Eigenvalues --- 0.02159 0.02368 0.02872 0.03065 0.03384 Eigenvalues --- 0.03806 0.04530 0.04706 0.05339 0.05426 Eigenvalues --- 0.05507 0.05552 0.05724 0.05789 0.05869 Eigenvalues --- 0.07150 0.07200 0.10061 0.12583 0.13293 Eigenvalues --- 0.14519 0.15110 0.15833 0.15942 0.15977 Eigenvalues --- 0.15986 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16020 0.16091 0.16114 0.16139 Eigenvalues --- 0.16445 0.16645 0.16864 0.17163 0.17815 Eigenvalues --- 0.18598 0.19046 0.19812 0.19926 0.19998 Eigenvalues --- 0.21969 0.21999 0.22130 0.23474 0.23990 Eigenvalues --- 0.28742 0.31680 0.33528 0.33847 0.33868 Eigenvalues --- 0.33916 0.34030 0.34058 0.34077 0.34092 Eigenvalues --- 0.34135 0.34140 0.34225 0.34311 0.34405 Eigenvalues --- 0.34542 0.34778 0.34944 0.35118 0.35124 Eigenvalues --- 0.35127 0.35153 0.35686 0.41354 0.41442 Eigenvalues --- 0.44715 0.45540 0.46271 0.46361 0.57978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.16948190D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29451 -0.32385 0.02095 0.00839 Iteration 1 RMS(Cart)= 0.00010228 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52794 0.00000 0.00000 0.00001 0.00000 2.52795 R2 2.83937 0.00000 0.00001 -0.00001 0.00000 2.83936 R3 2.06437 0.00000 0.00000 0.00001 0.00000 2.06437 R4 2.85546 0.00000 0.00001 0.00000 0.00002 2.85547 R5 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R6 2.08152 0.00000 0.00000 0.00000 0.00001 2.08152 R7 2.91895 0.00000 0.00002 -0.00002 0.00000 2.91895 R8 3.63142 0.00000 -0.00002 0.00002 0.00000 3.63142 R9 2.07251 0.00000 -0.00001 0.00001 0.00000 2.07251 R10 2.07141 0.00000 0.00000 0.00000 -0.00001 2.07141 R11 2.07315 0.00000 0.00000 0.00000 0.00000 2.07315 R12 3.58273 0.00000 0.00001 0.00000 0.00001 3.58274 R13 3.57920 0.00000 0.00000 0.00000 0.00000 3.57920 R14 3.58302 0.00000 -0.00001 0.00000 0.00000 3.58301 R15 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R16 2.07225 0.00000 0.00000 0.00000 0.00001 2.07226 R17 2.07147 0.00000 0.00000 0.00000 0.00000 2.07146 R18 2.07168 0.00000 0.00000 -0.00001 -0.00001 2.07166 R19 2.07212 0.00000 0.00000 0.00000 0.00001 2.07213 R20 2.07145 0.00000 0.00000 0.00001 0.00001 2.07145 R21 2.66167 0.00000 0.00000 0.00000 0.00001 2.66167 R22 2.65845 0.00000 0.00000 0.00000 0.00000 2.65844 R23 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R24 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R25 2.63899 0.00000 0.00000 0.00000 0.00000 2.63899 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 R33 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R34 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A1 2.18721 0.00000 -0.00001 0.00002 0.00001 2.18723 A2 2.07080 -0.00001 0.00000 -0.00003 -0.00003 2.07077 A3 2.02506 0.00000 0.00001 0.00001 0.00002 2.02507 A4 2.18793 0.00004 -0.00002 -0.00002 -0.00004 2.18789 A5 2.05503 0.00014 0.00000 0.00003 0.00003 2.05506 A6 2.03536 -0.00004 0.00001 -0.00001 0.00000 2.03536 A7 1.88562 0.00002 -0.00001 -0.00001 -0.00002 1.88560 A8 1.94580 -0.00032 0.00000 -0.00001 -0.00001 1.94579 A9 1.94285 0.00036 0.00001 0.00001 0.00002 1.94287 A10 1.90390 -0.00102 0.00003 0.00001 0.00004 1.90394 A11 1.81538 0.00105 -0.00004 0.00000 -0.00004 1.81534 A12 1.96382 -0.00004 0.00001 0.00000 0.00001 1.96383 A13 1.93259 0.00000 -0.00002 0.00001 0.00000 1.93258 A14 1.94684 0.00000 0.00001 0.00001 0.00001 1.94685 A15 1.94117 0.00000 -0.00003 0.00000 -0.00004 1.94113 A16 1.88921 0.00000 0.00001 -0.00001 0.00000 1.88920 A17 1.87073 0.00000 0.00002 -0.00001 0.00001 1.87074 A18 1.88046 0.00000 0.00001 0.00000 0.00002 1.88048 A19 1.92985 0.00000 0.00002 0.00002 0.00004 1.92989 A20 1.90157 0.00000 -0.00003 -0.00003 -0.00006 1.90152 A21 1.90110 0.00000 -0.00002 0.00001 -0.00001 1.90109 A22 1.91007 0.00000 -0.00003 -0.00002 -0.00005 1.91002 A23 1.91411 0.00000 0.00003 0.00001 0.00003 1.91415 A24 1.90692 0.00000 0.00003 0.00001 0.00004 1.90696 A25 1.93855 0.00000 -0.00001 -0.00001 -0.00001 1.93854 A26 1.93332 -0.00001 -0.00004 -0.00004 -0.00007 1.93325 A27 1.96275 0.00001 0.00005 0.00004 0.00009 1.96284 A28 1.87307 0.00000 -0.00001 -0.00001 -0.00001 1.87305 A29 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A30 1.87357 0.00000 0.00000 0.00000 0.00001 1.87358 A31 1.93976 0.00001 0.00005 0.00006 0.00010 1.93986 A32 1.95019 0.00000 -0.00001 -0.00001 -0.00002 1.95018 A33 1.93568 -0.00001 -0.00004 -0.00004 -0.00008 1.93560 A34 1.87697 0.00000 -0.00001 0.00002 0.00001 1.87698 A35 1.88544 0.00000 0.00001 0.00001 0.00002 1.88546 A36 1.87275 0.00000 0.00000 -0.00003 -0.00004 1.87271 A37 2.10539 0.00000 -0.00001 -0.00001 -0.00001 2.10538 A38 2.13212 0.00000 0.00000 0.00001 0.00001 2.13213 A39 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 A40 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A41 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A42 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 A43 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A44 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A47 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A50 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A53 2.09034 0.00000 0.00000 0.00000 -0.00001 2.09033 A54 2.07111 0.00000 0.00000 0.00000 0.00001 2.07111 A55 1.94621 0.00000 0.00000 -0.00001 -0.00001 1.94620 A56 1.94142 0.00000 0.00000 0.00001 0.00002 1.94143 A57 1.94633 0.00000 -0.00001 0.00000 -0.00001 1.94632 A58 1.85871 0.00000 0.00000 0.00000 0.00001 1.85871 A59 1.88381 0.00000 0.00000 -0.00001 -0.00001 1.88380 A60 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 D1 3.08421 0.00076 -0.00003 0.00001 -0.00002 3.08419 D2 0.05249 -0.00076 0.00004 -0.00001 0.00002 0.05251 D3 -0.07428 0.00076 -0.00004 0.00001 -0.00003 -0.07431 D4 -3.10600 -0.00076 0.00002 -0.00001 0.00002 -3.10598 D5 2.08664 0.00000 -0.00005 -0.00006 -0.00011 2.08653 D6 -2.12444 0.00000 -0.00004 -0.00005 -0.00009 -2.12454 D7 -0.02067 0.00000 -0.00004 -0.00005 -0.00009 -0.02076 D8 -1.03846 0.00000 -0.00003 -0.00007 -0.00010 -1.03856 D9 1.03365 0.00000 -0.00003 -0.00006 -0.00009 1.03356 D10 3.13742 0.00000 -0.00002 -0.00006 -0.00008 3.13734 D11 0.43633 -0.00298 0.00000 0.00000 0.00000 0.43633 D12 -1.65546 -0.00154 -0.00003 0.00000 -0.00003 -1.65549 D13 2.41913 -0.00153 -0.00005 0.00000 -0.00005 2.41909 D14 -2.81403 -0.00148 -0.00006 0.00002 -0.00004 -2.81407 D15 1.37736 -0.00004 -0.00009 0.00002 -0.00007 1.37729 D16 -0.83123 -0.00002 -0.00011 0.00002 -0.00009 -0.83132 D17 1.04137 -0.00034 -0.00001 0.00006 0.00005 1.04142 D18 -3.13666 -0.00034 0.00000 0.00006 0.00005 -3.13660 D19 -1.03674 -0.00034 0.00000 0.00006 0.00006 -1.03668 D20 -1.03959 0.00049 -0.00001 0.00007 0.00006 -1.03954 D21 1.06557 0.00049 -0.00001 0.00007 0.00006 1.06563 D22 -3.11770 0.00049 -0.00001 0.00008 0.00007 -3.11764 D23 -3.04476 -0.00014 0.00002 0.00006 0.00008 -3.04468 D24 -0.93959 -0.00014 0.00002 0.00006 0.00008 -0.93951 D25 1.16032 -0.00014 0.00002 0.00007 0.00009 1.16041 D26 1.11410 -0.00032 0.00004 -0.00009 -0.00006 1.11404 D27 -0.98577 -0.00032 0.00008 -0.00006 0.00002 -0.98576 D28 -3.06453 -0.00032 0.00007 -0.00006 0.00000 -3.06453 D29 3.14047 0.00046 0.00000 -0.00010 -0.00009 3.14037 D30 1.04059 0.00046 0.00005 -0.00007 -0.00002 1.04058 D31 -1.03816 0.00046 0.00004 -0.00007 -0.00003 -1.03820 D32 -1.08456 -0.00015 0.00002 -0.00008 -0.00006 -1.08463 D33 3.09875 -0.00015 0.00006 -0.00005 0.00001 3.09876 D34 1.01999 -0.00015 0.00005 -0.00005 -0.00001 1.01999 D35 3.11941 0.00000 0.00008 0.00007 0.00014 3.11956 D36 -1.08394 0.00000 0.00004 0.00003 0.00007 -1.08387 D37 1.01259 0.00000 0.00005 0.00004 0.00009 1.01267 D38 -1.06899 0.00000 0.00003 0.00003 0.00007 -1.06892 D39 1.01084 0.00000 0.00000 0.00000 -0.00001 1.01083 D40 3.10737 0.00000 0.00001 0.00000 0.00001 3.10738 D41 1.02264 0.00000 0.00007 0.00004 0.00011 1.02275 D42 3.10247 0.00000 0.00003 0.00000 0.00003 3.10250 D43 -1.08419 0.00000 0.00004 0.00001 0.00005 -1.08414 D44 3.11215 0.00000 -0.00018 0.00014 -0.00004 3.11211 D45 -1.07425 0.00000 -0.00016 0.00019 0.00004 -1.07421 D46 1.01440 0.00000 -0.00019 0.00012 -0.00007 1.01433 D47 1.00013 0.00000 -0.00016 0.00014 -0.00002 1.00011 D48 3.09692 0.00000 -0.00014 0.00020 0.00005 3.09697 D49 -1.09762 0.00000 -0.00018 0.00012 -0.00006 -1.09767 D50 -1.09591 0.00000 -0.00019 0.00014 -0.00005 -1.09596 D51 1.00088 0.00000 -0.00017 0.00020 0.00002 1.00090 D52 3.08953 0.00000 -0.00021 0.00012 -0.00009 3.08944 D53 1.22587 0.00000 -0.00005 0.00003 -0.00002 1.22585 D54 -1.90434 0.00000 -0.00002 -0.00001 -0.00003 -1.90437 D55 -2.94311 0.00000 -0.00002 0.00006 0.00004 -2.94307 D56 0.20987 0.00000 0.00000 0.00003 0.00003 0.20990 D57 -0.84955 0.00000 -0.00003 0.00005 0.00002 -0.84953 D58 2.30342 0.00000 0.00000 0.00002 0.00002 2.30344 D59 -3.12996 0.00000 0.00001 0.00000 0.00001 -3.12995 D60 0.01525 0.00000 0.00001 0.00000 0.00001 0.01526 D61 0.00080 0.00000 -0.00002 0.00003 0.00002 0.00082 D62 -3.13718 0.00000 -0.00001 0.00003 0.00002 -3.13716 D63 3.13063 0.00000 0.00000 -0.00002 -0.00002 3.13060 D64 -0.01370 0.00000 -0.00004 0.00003 -0.00001 -0.01371 D65 0.00004 0.00000 0.00003 -0.00005 -0.00003 0.00002 D66 3.13890 0.00000 -0.00001 0.00000 -0.00001 3.13889 D67 -0.00110 0.00000 0.00001 -0.00001 0.00000 -0.00110 D68 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D69 3.13693 0.00000 0.00000 -0.00001 0.00000 3.13693 D70 -0.00205 0.00000 -0.00001 0.00000 -0.00001 -0.00205 D71 0.00052 0.00000 -0.00001 0.00000 0.00000 0.00052 D72 -3.13972 0.00000 -0.00001 0.00001 -0.00001 -3.13973 D73 3.13950 0.00000 0.00000 0.00000 0.00000 3.13949 D74 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D75 0.00031 0.00000 0.00002 -0.00002 -0.00001 0.00030 D76 -3.13981 0.00000 0.00001 -0.00001 0.00000 -3.13981 D77 3.14055 0.00000 0.00002 -0.00002 0.00000 3.14055 D78 0.00043 0.00000 0.00001 -0.00001 0.00000 0.00044 D79 -0.00059 0.00000 -0.00003 0.00005 0.00002 -0.00057 D80 -3.13949 0.00000 0.00001 0.00000 0.00001 -3.13948 D81 3.13953 0.00000 -0.00002 0.00003 0.00002 3.13954 D82 0.00063 0.00000 0.00002 -0.00002 0.00000 0.00064 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-2.155669D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0936 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1015 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5446 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9217 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0971 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8959 -DE/DX = 0.0 ! ! R13 R(9,14) 1.894 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8961 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4068 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.318 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.6484 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0272 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.3589 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.7443 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.6174 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0378 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.4862 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.3171 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 109.0852 -DE/DX = -0.001 ! ! A11 A(4,3,9) 104.0136 -DE/DX = 0.001 ! ! A12 A(5,3,9) 112.5188 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.7291 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5457 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2206 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.2437 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1848 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7423 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5725 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9522 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9249 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4392 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6707 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2582 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0708 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.7714 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4575 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3189 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6439 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3479 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.14 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7378 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9063 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5425 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0279 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3006 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6302 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1614 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2054 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6241 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8525 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5231 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9762 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.954 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0696 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5961 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1825 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2213 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0315 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0747 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8938 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5667 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7675 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6657 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5095 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.235 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5168 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.496 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9341 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9237 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 176.7121 -DE/DX = 0.0008 ! ! D2 D(29,1,2,34) 3.0075 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) -4.2559 -DE/DX = 0.0008 ! ! D4 D(33,1,2,34) -177.9604 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 119.5554 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.7216 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.1844 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4993 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2237 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7609 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 24.9998 -DE/DX = -0.003 ! ! D12 D(1,2,3,5) -94.851 -DE/DX = -0.0015 ! ! D13 D(1,2,3,9) 138.6062 -DE/DX = -0.0015 ! ! D14 D(34,2,3,4) -161.2321 -DE/DX = -0.0015 ! ! D15 D(34,2,3,5) 78.9171 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -47.6257 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.6658 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) -179.7171 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -59.4011 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -59.5643 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 61.0527 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) -178.6312 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -174.4516 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -53.8346 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.4815 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 63.8331 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -56.4807 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -175.5847 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) 179.9354 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 59.6216 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -59.4824 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -62.1409 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 177.5453 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 58.4414 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 178.7293 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.1053 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.017 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.2485 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.9169 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.0392 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.5929 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.7583 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.1194 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.313 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.5498 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.1211 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.3032 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.4403 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.8887 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.7911 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.346 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.017 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 70.2372 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -109.1108 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -168.6276 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 12.0244 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -48.6756 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 131.9764 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3333 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8735 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0461 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7471 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3716 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7848 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0024 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.846 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0629 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9131 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7329 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1172 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0299 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8928 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8798 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0429 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0176 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8978 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9403 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0248 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0341 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8793 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8816 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00599024 RMS(Int)= 0.00512358 Iteration 2 RMS(Cart)= 0.00014055 RMS(Int)= 0.00512342 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00512342 Iteration 1 RMS(Cart)= 0.00364115 RMS(Int)= 0.00310784 Iteration 2 RMS(Cart)= 0.00221324 RMS(Int)= 0.00345868 Iteration 3 RMS(Cart)= 0.00134449 RMS(Int)= 0.00395052 Iteration 4 RMS(Cart)= 0.00081635 RMS(Int)= 0.00431786 Iteration 5 RMS(Cart)= 0.00049550 RMS(Int)= 0.00455969 Iteration 6 RMS(Cart)= 0.00030069 RMS(Int)= 0.00471222 Iteration 7 RMS(Cart)= 0.00018244 RMS(Int)= 0.00480667 Iteration 8 RMS(Cart)= 0.00011069 RMS(Int)= 0.00486463 Iteration 9 RMS(Cart)= 0.00006715 RMS(Int)= 0.00490003 Iteration 10 RMS(Cart)= 0.00004074 RMS(Int)= 0.00492158 Iteration 11 RMS(Cart)= 0.00002471 RMS(Int)= 0.00493469 Iteration 12 RMS(Cart)= 0.00001499 RMS(Int)= 0.00494265 Iteration 13 RMS(Cart)= 0.00000909 RMS(Int)= 0.00494748 Iteration 14 RMS(Cart)= 0.00000552 RMS(Int)= 0.00495042 Iteration 15 RMS(Cart)= 0.00000335 RMS(Int)= 0.00495220 Iteration 16 RMS(Cart)= 0.00000203 RMS(Int)= 0.00495328 Iteration 17 RMS(Cart)= 0.00000123 RMS(Int)= 0.00495393 Iteration 18 RMS(Cart)= 0.00000075 RMS(Int)= 0.00495433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036761 -0.228668 0.002154 2 6 0 -0.007609 0.205260 1.266826 3 6 0 1.131083 0.125669 2.256960 4 1 0 2.076049 0.184508 1.693923 5 6 0 1.075112 -1.166870 3.100837 6 1 0 1.138990 -2.053192 2.458056 7 1 0 1.895365 -1.209556 3.826714 8 1 0 0.132250 -1.237261 3.657267 9 14 0 1.202213 1.711868 3.339419 10 6 0 -0.357263 1.860206 4.407350 11 1 0 -0.315094 2.751195 5.044964 12 1 0 -1.251564 1.950372 3.779170 13 1 0 -0.502330 0.991337 5.059740 14 6 0 1.336600 3.223925 2.206736 15 1 0 1.349703 4.153434 2.787828 16 1 0 2.251417 3.198822 1.602713 17 1 0 0.489110 3.269441 1.513000 18 6 0 2.733584 1.627421 4.454216 19 6 0 4.026051 1.753906 3.908873 20 6 0 5.167484 1.681248 4.707824 21 6 0 5.044107 1.479858 6.084203 22 6 0 3.775662 1.351893 6.650899 23 6 0 2.638524 1.424973 5.843111 24 1 0 1.660725 1.324311 6.308404 25 1 0 3.670505 1.196539 7.721920 26 1 0 5.931172 1.424444 6.710134 27 1 0 6.152212 1.783949 4.258359 28 1 0 4.149515 1.915910 2.839389 29 6 0 -1.122318 -0.238768 -0.953892 30 1 0 -0.919006 0.378391 -1.840087 31 1 0 -1.326629 -1.254065 -1.320932 32 1 0 -2.035874 0.139326 -0.481810 33 1 0 0.986881 -0.596059 -0.392501 34 1 0 -0.979511 0.516861 1.659645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337780 0.000000 3 C 2.531253 1.511066 0.000000 4 H 2.681696 2.127081 1.101559 0.000000 5 C 3.400034 2.533500 1.544641 2.192602 0.000000 6 H 3.251961 2.798986 2.188135 2.543478 1.096729 7 H 4.363921 3.489419 2.197972 2.554381 1.096145 8 H 3.792919 2.795467 2.194563 3.107170 1.097068 9 Si 4.032529 2.833580 1.921667 2.409164 2.891402 10 C 4.891258 3.567072 3.138149 4.011441 3.594699 11 H 5.867991 4.566252 4.093627 4.851280 4.589502 12 H 4.546850 3.302229 3.365067 4.305756 3.948513 13 H 5.230507 3.904979 3.357529 4.315986 3.314133 14 C 4.297693 3.435502 3.105472 3.169829 4.488527 15 H 5.355988 4.443402 4.068477 4.180499 5.336572 16 H 4.383397 3.765293 3.335784 3.020788 4.763122 17 H 3.837191 3.113926 3.293768 3.473891 4.748207 18 C 5.526190 4.438033 3.106639 3.183326 3.519975 19 C 5.925157 5.064497 3.709557 3.342382 4.229881 20 C 7.219102 6.387535 4.971830 4.569552 5.238482 21 C 8.061259 7.095884 5.638562 5.455443 5.626594 22 C 7.789952 6.679532 5.272962 5.368713 5.122507 23 C 6.604580 5.425137 4.101348 4.367024 4.084357 24 H 6.694609 5.427073 4.258106 4.771276 4.103341 25 H 8.650439 7.495292 6.120557 6.316902 5.803118 26 H 9.081511 8.147707 6.675210 6.446843 6.582040 27 H 7.717814 7.027442 5.653957 5.074412 5.985327 28 H 5.437266 4.762454 3.557404 2.934128 4.361633 29 C 1.502528 2.524148 3.939568 4.173684 4.704348 30 H 2.162375 3.242457 4.588304 4.636505 5.547709 31 H 2.158896 3.250528 4.554704 4.768340 5.032694 32 H 2.159967 2.678793 4.186964 4.652286 4.921356 33 H 1.092454 2.093917 2.749786 2.479664 3.540765 34 H 2.082283 1.093616 2.228099 3.073773 3.022162 6 7 8 9 10 6 H 0.000000 7 H 1.776809 0.000000 8 H 1.765609 1.771456 0.000000 9 Si 3.867359 3.041814 3.153285 0.000000 10 C 4.620953 3.851612 3.224368 1.895903 0.000000 11 H 5.646997 4.696574 4.246598 2.508247 1.096444 12 H 4.846505 4.459884 3.477184 2.504254 1.096592 13 H 4.328030 3.480406 2.708555 2.526685 1.096171 14 C 5.286793 4.753137 4.843210 1.894029 3.093801 15 H 6.218951 5.489872 5.594435 2.507439 3.285647 16 H 5.436244 4.950430 5.328311 2.515553 4.057474 17 H 5.444804 5.233760 5.003558 2.504068 3.328596 18 C 4.480435 3.024039 3.950756 1.896049 3.099955 19 C 4.993394 3.650846 4.916510 2.880990 4.412847 20 C 5.936014 4.454197 5.913962 4.194860 5.535805 21 C 6.393851 4.716332 6.115480 4.727348 5.668448 22 C 6.010538 4.251183 5.379591 4.209290 4.730007 23 C 5.079846 3.399836 4.259908 2.900651 3.350459 24 H 5.148292 3.554479 3.990791 3.029077 2.823732 25 H 6.684130 4.910504 5.913040 5.056120 5.258302 26 H 7.289659 5.616031 7.073342 5.814412 6.710969 27 H 6.564842 5.221891 6.762320 5.035091 6.511627 28 H 4.996243 3.978008 5.172024 2.996374 4.772071 29 C 4.477391 5.736116 4.881978 5.257465 5.808091 30 H 5.349951 6.523412 5.825494 5.753696 6.445294 31 H 4.582426 6.073013 5.187589 6.075415 6.591781 32 H 4.850743 5.986443 4.871110 5.249751 5.448216 33 H 3.205003 4.359300 4.188336 4.393190 5.556846 34 H 3.425008 3.992696 2.881571 3.001600 3.121162 11 12 13 14 15 11 H 0.000000 12 H 1.766501 0.000000 13 H 1.769851 1.766623 0.000000 14 C 3.317695 3.285282 4.062726 0.000000 15 H 3.135679 3.550046 4.311666 1.096278 0.000000 16 H 4.316994 4.308882 4.940359 1.096524 1.768861 17 H 3.659248 3.147287 4.330367 1.096167 1.774049 18 C 3.302467 4.054798 3.352969 3.090559 3.327569 19 C 4.596827 5.282862 4.734156 3.505905 3.765277 20 C 5.596169 6.491456 5.722466 4.828144 4.936957 21 C 5.605118 6.720866 5.661373 5.641111 5.626964 22 C 4.612088 5.820481 4.578537 5.404083 5.353244 23 C 3.334631 4.434939 3.265988 4.260805 4.294219 24 H 2.745202 3.907736 2.519690 4.531806 4.527154 25 H 5.046587 6.351402 4.953975 6.322552 6.202791 26 H 6.599158 7.775528 6.655924 6.680480 6.619798 27 H 6.586377 7.421134 6.749324 5.428887 5.553469 28 H 5.049257 5.482338 5.236837 3.166015 3.584428 29 C 6.751130 5.216408 6.169385 5.293967 6.277164 30 H 7.307451 5.844465 6.939520 5.437059 6.388708 31 H 7.588804 6.023711 6.814270 6.292029 7.299706 32 H 6.350447 4.695848 5.812612 5.302510 6.185930 33 H 6.516538 5.375666 5.870648 4.633640 5.727461 34 H 4.110241 2.573199 3.466046 3.604425 4.463485 16 17 18 19 20 16 H 0.000000 17 H 1.766001 0.000000 18 C 3.291330 4.047795 0.000000 19 C 3.248920 4.532880 1.408498 0.000000 20 C 4.521968 5.883574 2.447669 1.395161 0.000000 21 C 5.553172 6.696754 2.831457 2.417355 1.396495 22 C 5.587365 6.393467 2.446887 2.782627 2.412712 23 C 4.612740 5.174158 1.406788 2.403061 2.783916 24 H 5.099631 5.305856 2.163542 3.396625 3.871255 25 H 6.593000 7.277973 3.426569 3.869936 3.400098 26 H 6.540242 7.747919 3.918537 3.403688 2.158335 27 H 4.926513 6.466407 3.427810 2.154903 1.087316 28 H 2.603461 4.121884 2.166969 1.088708 2.140649 29 C 5.453011 4.581460 6.899150 7.356828 8.677736 30 H 5.464365 4.645875 7.383749 7.706891 9.034265 31 H 6.417033 5.638278 7.625000 8.065354 9.334639 32 H 5.664504 4.489145 7.023284 7.657147 9.011004 33 H 4.470017 4.338294 5.611194 5.767209 6.976882 34 H 4.199411 3.123307 4.778080 5.625385 6.959364 21 22 23 24 25 21 C 0.000000 22 C 1.395160 0.000000 23 C 2.418257 1.396762 0.000000 24 H 3.394368 2.142667 1.087530 0.000000 25 H 2.156193 1.087327 2.155711 2.460401 0.000000 26 H 1.087080 2.157543 3.404887 4.290469 2.487221 27 H 2.157331 3.399839 3.871215 4.958569 4.301183 28 H 3.394003 3.871109 3.398008 4.310235 4.958433 29 C 9.513845 9.184402 7.944257 7.932810 10.015037 30 H 9.978293 9.751126 8.531289 8.599284 10.637903 31 H 10.143798 9.817050 8.615289 8.589474 10.618380 32 H 9.748625 9.280076 7.969161 7.821511 10.048963 33 H 7.919483 7.821847 6.759834 7.003143 8.732644 34 H 7.535785 6.944175 5.605019 5.406827 7.670449 26 27 28 29 30 26 H 0.000000 27 H 2.487831 0.000000 28 H 4.289348 2.457984 0.000000 29 C 10.547762 9.174843 6.842795 0.000000 30 H 11.005701 9.442922 7.067629 1.098892 0.000000 31 H 11.151148 9.812803 7.572660 1.098768 1.760850 32 H 10.809690 9.603060 7.241937 1.095628 1.774672 33 H 8.886836 7.346808 5.172751 2.211682 2.584079 34 H 8.607478 7.695474 5.445737 2.724324 3.502993 31 32 33 34 31 H 0.000000 32 H 1.774455 0.000000 33 H 2.578233 3.112204 0.000000 34 H 3.484324 2.417492 3.052310 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888807 0.2935635 0.2874102 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.5046618987 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002285 0.002850 -0.001567 Rot= 1.000000 -0.000227 0.000047 -0.000087 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940659873 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001408217 0.003682152 -0.001461154 2 6 -0.002995417 -0.009883661 0.002074414 3 6 0.000315959 0.011544176 0.000688468 4 1 0.000332882 -0.007350321 -0.000236672 5 6 0.001150466 0.000298454 -0.001724898 6 1 -0.000022233 -0.000161106 0.000050482 7 1 0.000011678 0.000033564 -0.000062776 8 1 0.000014584 0.000344763 -0.000251039 9 14 -0.000714648 -0.000231968 0.001009536 10 6 0.000056258 0.000290212 0.000144833 11 1 -0.000097013 0.000005294 0.000055811 12 1 0.000005351 0.000006701 -0.000000279 13 1 0.000021585 -0.000012029 -0.000007925 14 6 0.000041374 -0.000092845 -0.000112646 15 1 0.000016987 -0.000042279 0.000022449 16 1 0.000013650 0.000047773 -0.000027494 17 1 0.000009665 0.000020105 0.000005869 18 6 0.000020362 0.000081968 -0.000013458 19 6 0.000001413 -0.000016526 0.000050504 20 6 0.000016060 -0.000014626 -0.000004635 21 6 0.000005382 -0.000002637 -0.000002481 22 6 -0.000003808 -0.000011549 -0.000004572 23 6 0.000015240 -0.000012511 0.000008417 24 1 -0.000005674 0.000010475 -0.000000740 25 1 0.000000106 -0.000003037 0.000003166 26 1 0.000000790 -0.000002999 0.000001051 27 1 0.000004645 -0.000006180 0.000003137 28 1 0.000022271 0.000014255 -0.000006895 29 6 0.000058637 0.000271756 -0.000100485 30 1 -0.000058617 -0.000030188 -0.000013697 31 1 0.000079750 0.000020488 0.000054854 32 1 0.000024711 -0.000002864 0.000000672 33 1 0.000039329 0.000143004 -0.000081017 34 1 0.000210062 0.001062183 -0.000060801 ------------------------------------------------------------------- Cartesian Forces: Max 0.011544176 RMS 0.001783181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004804579 RMS 0.000633670 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 7 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00083 0.00100 0.00174 0.00207 0.00244 Eigenvalues --- 0.00285 0.01153 0.01510 0.01869 0.01995 Eigenvalues --- 0.02091 0.02110 0.02137 0.02143 0.02151 Eigenvalues --- 0.02159 0.02368 0.02887 0.03061 0.03353 Eigenvalues --- 0.03804 0.04574 0.04707 0.05335 0.05428 Eigenvalues --- 0.05507 0.05551 0.05725 0.05789 0.05869 Eigenvalues --- 0.07150 0.07199 0.10057 0.12581 0.13300 Eigenvalues --- 0.14506 0.15111 0.15830 0.15917 0.15976 Eigenvalues --- 0.15984 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16019 0.16086 0.16108 0.16136 Eigenvalues --- 0.16442 0.16655 0.16863 0.17150 0.17774 Eigenvalues --- 0.18598 0.19042 0.19812 0.19924 0.19996 Eigenvalues --- 0.21970 0.21999 0.22135 0.23474 0.23989 Eigenvalues --- 0.28741 0.31680 0.33528 0.33847 0.33868 Eigenvalues --- 0.33916 0.34030 0.34058 0.34077 0.34092 Eigenvalues --- 0.34135 0.34140 0.34225 0.34311 0.34405 Eigenvalues --- 0.34541 0.34778 0.34944 0.35118 0.35124 Eigenvalues --- 0.35127 0.35153 0.35686 0.41354 0.41442 Eigenvalues --- 0.44715 0.45540 0.46271 0.46361 0.57978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.44616325D-04 EMin= 8.27601975D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02377990 RMS(Int)= 0.00035115 Iteration 2 RMS(Cart)= 0.00048126 RMS(Int)= 0.00005456 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005456 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52804 0.00024 0.00000 -0.00031 -0.00031 2.52773 R2 2.83937 -0.00005 0.00000 -0.00002 -0.00002 2.83935 R3 2.06444 0.00002 0.00000 0.00007 0.00007 2.06451 R4 2.85550 0.00040 0.00000 0.00314 0.00314 2.85864 R5 2.06663 0.00009 0.00000 -0.00007 -0.00007 2.06656 R6 2.08164 0.00001 0.00000 -0.00007 -0.00007 2.08157 R7 2.91895 -0.00156 0.00000 0.00030 0.00030 2.91925 R8 3.63142 0.00065 0.00000 -0.00155 -0.00155 3.62987 R9 2.07252 0.00010 0.00000 -0.00013 -0.00013 2.07239 R10 2.07141 -0.00003 0.00000 0.00017 0.00017 2.07158 R11 2.07316 -0.00016 0.00000 -0.00013 -0.00013 2.07302 R12 3.58274 0.00015 0.00000 0.00003 0.00003 3.58276 R13 3.57920 0.00002 0.00000 0.00050 0.00050 3.57969 R14 3.58301 0.00008 0.00000 -0.00017 -0.00017 3.58284 R15 2.07198 0.00003 0.00000 0.00002 0.00002 2.07200 R16 2.07226 0.00000 0.00000 -0.00005 -0.00005 2.07221 R17 2.07146 0.00000 0.00000 0.00002 0.00002 2.07148 R18 2.07166 -0.00002 0.00000 0.00015 0.00015 2.07181 R19 2.07213 0.00002 0.00000 -0.00007 -0.00007 2.07206 R20 2.07145 -0.00001 0.00000 0.00005 0.00005 2.07150 R21 2.66168 0.00003 0.00000 -0.00006 -0.00006 2.66162 R22 2.65844 0.00001 0.00000 0.00005 0.00005 2.65849 R23 2.63647 0.00001 0.00000 0.00004 0.00004 2.63651 R24 2.05736 0.00001 0.00000 0.00001 0.00001 2.05737 R25 2.63899 -0.00001 0.00000 -0.00002 -0.00002 2.63898 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 -0.00002 -0.00002 2.05511 R32 2.07660 -0.00002 0.00000 -0.00011 -0.00011 2.07650 R33 2.07637 -0.00005 0.00000 -0.00007 -0.00007 2.07630 R34 2.07044 -0.00002 0.00000 -0.00011 -0.00011 2.07032 A1 2.18721 0.00000 0.00000 0.00009 0.00009 2.18730 A2 2.07082 0.00003 0.00000 0.00049 0.00049 2.07131 A3 2.02505 -0.00003 0.00000 -0.00061 -0.00061 2.02444 A4 2.18630 0.00013 0.00000 -0.00048 -0.00062 2.18567 A5 2.05044 0.00039 0.00000 0.00225 0.00210 2.05254 A6 2.03683 -0.00022 0.00000 0.00234 0.00219 2.03902 A7 1.88464 0.00034 0.00000 0.00177 0.00120 1.88583 A8 1.95493 -0.00087 0.00000 -0.00879 -0.00886 1.94606 A9 1.93212 0.00094 0.00000 0.01225 0.01218 1.94430 A10 1.93374 -0.00254 0.00000 -0.02951 -0.02954 1.90419 A11 1.78449 0.00231 0.00000 0.02829 0.02822 1.81271 A12 1.96526 0.00004 0.00000 -0.00132 -0.00120 1.96405 A13 1.93258 0.00031 0.00000 -0.00022 -0.00022 1.93237 A14 1.94685 -0.00001 0.00000 -0.00016 -0.00016 1.94669 A15 1.94113 -0.00061 0.00000 -0.00020 -0.00020 1.94093 A16 1.88921 -0.00007 0.00000 0.00040 0.00040 1.88960 A17 1.87074 0.00012 0.00000 -0.00014 -0.00014 1.87060 A18 1.88048 0.00026 0.00000 0.00035 0.00035 1.88082 A19 1.92989 0.00029 0.00000 0.00002 0.00002 1.92992 A20 1.90152 -0.00019 0.00000 0.00039 0.00039 1.90190 A21 1.90109 -0.00003 0.00000 0.00012 0.00012 1.90121 A22 1.91002 -0.00003 0.00000 -0.00018 -0.00018 1.90985 A23 1.91414 -0.00011 0.00000 -0.00047 -0.00047 1.91367 A24 1.90696 0.00007 0.00000 0.00013 0.00013 1.90709 A25 1.93854 0.00017 0.00000 0.00012 0.00012 1.93866 A26 1.93325 -0.00002 0.00000 0.00105 0.00105 1.93430 A27 1.96284 -0.00007 0.00000 -0.00088 -0.00088 1.96197 A28 1.87305 -0.00006 0.00000 -0.00011 -0.00011 1.87295 A29 1.87874 -0.00004 0.00000 0.00004 0.00004 1.87878 A30 1.87358 0.00002 0.00000 -0.00023 -0.00023 1.87335 A31 1.93986 -0.00008 0.00000 -0.00074 -0.00074 1.93912 A32 1.95018 0.00008 0.00000 0.00019 0.00019 1.95037 A33 1.93560 0.00002 0.00000 0.00104 0.00104 1.93664 A34 1.87698 -0.00001 0.00000 -0.00017 -0.00017 1.87681 A35 1.88546 0.00002 0.00000 -0.00081 -0.00081 1.88465 A36 1.87271 -0.00003 0.00000 0.00046 0.00046 1.87317 A37 2.10538 0.00007 0.00000 0.00041 0.00041 2.10579 A38 2.13213 -0.00003 0.00000 -0.00038 -0.00038 2.13174 A39 2.04562 -0.00004 0.00000 -0.00003 -0.00003 2.04560 A40 2.12274 0.00002 0.00000 0.00002 0.00002 2.12275 A41 2.09182 0.00001 0.00000 0.00001 0.00001 2.09183 A42 2.06862 -0.00003 0.00000 -0.00003 -0.00003 2.06860 A43 2.09398 0.00000 0.00000 0.00001 0.00001 2.09399 A44 2.09360 0.00000 0.00000 -0.00003 -0.00003 2.09357 A45 2.09561 0.00000 0.00000 0.00001 0.00001 2.09562 A46 2.08735 0.00000 0.00000 -0.00002 -0.00002 2.08733 A47 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A48 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A49 2.09494 0.00001 0.00000 0.00000 0.00000 2.09495 A50 2.09570 -0.00001 0.00000 0.00003 0.00003 2.09573 A51 2.09254 0.00000 0.00000 -0.00004 -0.00004 2.09250 A52 2.12174 0.00002 0.00000 0.00001 0.00001 2.12175 A53 2.09033 -0.00001 0.00000 0.00010 0.00010 2.09043 A54 2.07111 0.00000 0.00000 -0.00012 -0.00012 2.07100 A55 1.94619 0.00013 0.00000 -0.00004 -0.00004 1.94614 A56 1.94143 -0.00015 0.00000 -0.00040 -0.00040 1.94103 A57 1.94630 -0.00001 0.00000 0.00010 0.00010 1.94640 A58 1.85872 0.00000 0.00000 0.00000 0.00000 1.85873 A59 1.88382 -0.00002 0.00000 0.00030 0.00030 1.88412 A60 1.88364 0.00005 0.00000 0.00006 0.00006 1.88370 D1 3.06212 0.00128 0.00000 0.01437 0.01436 3.07649 D2 0.07457 -0.00108 0.00000 -0.01854 -0.01853 0.05604 D3 -0.09637 0.00113 0.00000 0.01238 0.01238 -0.08399 D4 -3.08392 -0.00123 0.00000 -0.02052 -0.02052 -3.10444 D5 2.08653 -0.00005 0.00000 -0.00034 -0.00034 2.08619 D6 -2.12453 -0.00006 0.00000 -0.00064 -0.00063 -2.12517 D7 -0.02076 -0.00010 0.00000 -0.00076 -0.00076 -0.02152 D8 -1.03856 0.00009 0.00000 0.00159 0.00159 -1.03697 D9 1.03356 0.00008 0.00000 0.00129 0.00129 1.03485 D10 3.13734 0.00004 0.00000 0.00117 0.00117 3.13851 D11 0.52359 -0.00480 0.00000 0.00000 0.00000 0.52359 D12 -1.61028 -0.00130 0.00000 0.04140 0.04142 -1.56886 D13 2.46374 -0.00143 0.00000 0.04032 0.04035 2.50409 D14 -2.77096 -0.00241 0.00000 0.03267 0.03266 -2.73830 D15 1.37836 0.00109 0.00000 0.07408 0.07408 1.45244 D16 -0.83081 0.00096 0.00000 0.07299 0.07302 -0.75780 D17 1.05163 -0.00090 0.00000 -0.01272 -0.01263 1.03900 D18 -3.12639 -0.00078 0.00000 -0.01247 -0.01238 -3.13877 D19 -1.02647 -0.00086 0.00000 -0.01227 -0.01218 -1.03865 D20 -1.05398 0.00101 0.00000 0.01151 0.01141 -1.04258 D21 1.05118 0.00114 0.00000 0.01176 0.01166 1.06284 D22 -3.13208 0.00105 0.00000 0.01196 0.01185 -3.12023 D23 -3.04045 -0.00030 0.00000 -0.00434 -0.00433 -3.04478 D24 -0.93529 -0.00017 0.00000 -0.00410 -0.00408 -0.93937 D25 1.16463 -0.00026 0.00000 -0.00390 -0.00388 1.16075 D26 1.12310 -0.00079 0.00000 -0.00779 -0.00787 1.11523 D27 -0.97670 -0.00081 0.00000 -0.00783 -0.00791 -0.98461 D28 -3.05547 -0.00078 0.00000 -0.00828 -0.00836 -3.06384 D29 3.12702 0.00118 0.00000 0.01393 0.01402 3.14104 D30 1.02722 0.00116 0.00000 0.01389 0.01398 1.04120 D31 -1.05155 0.00120 0.00000 0.01344 0.01353 -1.03802 D32 -1.08033 -0.00042 0.00000 -0.00479 -0.00480 -1.08512 D33 3.10306 -0.00044 0.00000 -0.00483 -0.00483 3.09822 D34 1.02429 -0.00040 0.00000 -0.00528 -0.00529 1.01900 D35 3.11956 0.00005 0.00000 -0.00118 -0.00118 3.11838 D36 -1.08387 0.00007 0.00000 -0.00055 -0.00055 -1.08442 D37 1.01267 0.00003 0.00000 -0.00070 -0.00071 1.01197 D38 -1.06892 -0.00003 0.00000 -0.00080 -0.00080 -1.06972 D39 1.01083 -0.00001 0.00000 -0.00017 -0.00017 1.01066 D40 3.10738 -0.00004 0.00000 -0.00033 -0.00033 3.10705 D41 1.02275 -0.00002 0.00000 -0.00104 -0.00104 1.02171 D42 3.10250 0.00000 0.00000 -0.00041 -0.00041 3.10209 D43 -1.08414 -0.00004 0.00000 -0.00057 -0.00057 -1.08470 D44 3.11211 0.00011 0.00000 -0.00003 -0.00003 3.11208 D45 -1.07421 0.00009 0.00000 -0.00062 -0.00062 -1.07483 D46 1.01433 0.00013 0.00000 0.00079 0.00079 1.01512 D47 1.00011 -0.00011 0.00000 -0.00019 -0.00019 0.99992 D48 3.09697 -0.00012 0.00000 -0.00078 -0.00078 3.09619 D49 -1.09767 -0.00009 0.00000 0.00063 0.00063 -1.09704 D50 -1.09596 0.00000 0.00000 0.00042 0.00042 -1.09554 D51 1.00090 -0.00001 0.00000 -0.00017 -0.00017 1.00073 D52 3.08944 0.00002 0.00000 0.00124 0.00124 3.09068 D53 1.22585 -0.00016 0.00000 -0.00261 -0.00261 1.22324 D54 -1.90437 -0.00014 0.00000 -0.00239 -0.00239 -1.90677 D55 -2.94307 0.00011 0.00000 -0.00279 -0.00279 -2.94586 D56 0.20990 0.00012 0.00000 -0.00258 -0.00258 0.20732 D57 -0.84953 0.00005 0.00000 -0.00322 -0.00322 -0.85275 D58 2.30344 0.00006 0.00000 -0.00301 -0.00301 2.30043 D59 -3.12995 0.00002 0.00000 0.00057 0.00057 -3.12938 D60 0.01526 0.00002 0.00000 0.00027 0.00027 0.01553 D61 0.00082 0.00001 0.00000 0.00036 0.00036 0.00118 D62 -3.13716 0.00001 0.00000 0.00007 0.00007 -3.13709 D63 3.13060 -0.00002 0.00000 -0.00047 -0.00047 3.13014 D64 -0.01371 -0.00002 0.00000 -0.00036 -0.00036 -0.01406 D65 0.00002 -0.00001 0.00000 -0.00026 -0.00026 -0.00025 D66 3.13889 0.00000 0.00000 -0.00015 -0.00015 3.13874 D67 -0.00110 0.00000 0.00000 -0.00025 -0.00025 -0.00135 D68 -3.14008 0.00000 0.00000 -0.00018 -0.00018 -3.14026 D69 3.13693 0.00000 0.00000 0.00004 0.00004 3.13697 D70 -0.00205 0.00000 0.00000 0.00012 0.00012 -0.00194 D71 0.00052 0.00000 0.00000 0.00003 0.00003 0.00055 D72 -3.13973 0.00000 0.00000 0.00006 0.00006 -3.13967 D73 3.13949 0.00000 0.00000 -0.00004 -0.00004 3.13945 D74 -0.00075 0.00000 0.00000 -0.00002 -0.00002 -0.00077 D75 0.00030 0.00000 0.00000 0.00006 0.00006 0.00036 D76 -3.13981 0.00000 0.00000 -0.00003 -0.00003 -3.13984 D77 3.14055 0.00000 0.00000 0.00004 0.00004 3.14059 D78 0.00044 0.00000 0.00000 -0.00005 -0.00005 0.00038 D79 -0.00057 0.00000 0.00000 0.00006 0.00006 -0.00051 D80 -3.13948 0.00000 0.00000 -0.00005 -0.00005 -3.13953 D81 3.13954 0.00000 0.00000 0.00015 0.00015 3.13969 D82 0.00064 0.00000 0.00000 0.00004 0.00004 0.00068 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.123461 0.001800 NO RMS Displacement 0.023776 0.001200 NO Predicted change in Energy=-1.755740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027050 -0.259181 0.005708 2 6 0 -0.008464 0.212580 1.256868 3 6 0 1.133407 0.147073 2.246908 4 1 0 2.077957 0.176705 1.680962 5 6 0 1.084949 -1.151658 3.081988 6 1 0 1.144954 -2.033098 2.432277 7 1 0 1.910570 -1.198413 3.801634 8 1 0 0.146101 -1.227030 3.644383 9 14 0 1.203228 1.723893 3.341626 10 6 0 -0.356590 1.862679 4.410367 11 1 0 -0.314707 2.747872 5.056037 12 1 0 -1.251390 1.957931 3.783698 13 1 0 -0.500836 0.987794 5.054869 14 6 0 1.337003 3.245730 2.221599 15 1 0 1.349257 4.169953 2.811224 16 1 0 2.252238 3.226785 1.618048 17 1 0 0.489673 3.297940 1.528099 18 6 0 2.733787 1.631274 4.456735 19 6 0 4.026905 1.759478 3.913421 20 6 0 5.167520 1.680170 4.712941 21 6 0 5.042614 1.470468 6.087931 22 6 0 3.773466 1.340873 6.652673 23 6 0 2.637175 1.420535 5.844314 24 1 0 1.658872 1.318379 6.308193 25 1 0 3.667062 1.179036 7.722613 26 1 0 5.929034 1.409911 6.714293 27 1 0 6.152791 1.784241 4.264988 28 1 0 4.151611 1.927866 2.845059 29 6 0 -1.129778 -0.266663 -0.953069 30 1 0 -0.908323 0.318918 -1.856116 31 1 0 -1.359381 -1.286579 -1.291091 32 1 0 -2.034229 0.148386 -0.494844 33 1 0 0.968196 -0.661392 -0.376407 34 1 0 -0.967849 0.578169 1.633482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337618 0.000000 3 C 2.532202 1.512726 0.000000 4 H 2.683784 2.129389 1.101521 0.000000 5 C 3.373302 2.527402 1.544801 2.171056 0.000000 6 H 3.206980 2.784785 2.188068 2.513602 1.096660 7 H 4.340376 3.485603 2.198065 2.533025 1.096233 8 H 3.767076 2.792239 2.194509 3.091530 1.096997 9 Si 4.055161 2.845783 1.920845 2.432437 2.889670 10 C 4.904131 3.576112 3.137507 4.027305 3.595671 11 H 5.887699 4.577682 4.092969 4.871024 4.589361 12 H 4.563245 3.313002 3.365737 4.321899 3.952267 13 H 5.227585 3.907454 3.355921 4.323342 3.314246 14 C 4.348627 3.455573 3.105441 3.203157 4.487852 15 H 5.407068 4.463209 4.067998 4.213612 5.335046 16 H 4.438814 3.785057 3.336446 3.055703 4.761979 17 H 3.896769 3.137061 3.295306 3.505442 4.750562 18 C 5.541831 4.446547 3.106027 3.201687 3.514727 19 C 5.945086 5.072905 3.708025 3.359678 4.221504 20 C 7.234885 6.394456 4.970490 4.582434 5.229402 21 C 8.070998 7.101750 5.637973 5.466662 5.619106 22 C 7.796021 6.685114 5.273124 5.380329 5.117677 23 C 6.612376 5.431687 4.101750 4.381020 4.081179 24 H 6.698720 5.433110 4.259355 4.784382 4.103518 25 H 8.652675 7.499959 6.121087 6.327042 5.799555 26 H 9.089796 8.152973 6.674603 6.456470 6.574225 27 H 7.735745 7.034200 5.652184 5.085826 5.975116 28 H 5.464165 4.771874 3.555076 2.953257 4.352472 29 C 1.502518 2.524052 3.941197 4.174237 4.687207 30 H 2.162292 3.242178 4.586174 4.631308 5.524545 31 H 2.158570 3.250316 4.559253 4.773845 5.011664 32 H 2.159985 2.678869 4.189406 4.652420 4.920682 33 H 1.092493 2.094105 2.750034 2.483293 3.494923 34 H 2.083418 1.093578 2.231011 3.072518 3.050320 6 7 8 9 10 6 H 0.000000 7 H 1.777078 0.000000 8 H 1.765405 1.771693 0.000000 9 Si 3.865914 3.041680 3.149147 0.000000 10 C 4.620017 3.857572 3.222690 1.895917 0.000000 11 H 5.645565 4.700910 4.243225 2.508359 1.096453 12 H 4.847382 4.467753 3.480857 2.505065 1.096565 13 H 4.325784 3.487833 2.704338 2.526039 1.096181 14 C 5.286520 4.751410 4.842328 1.894293 3.093832 15 H 6.217972 5.487745 5.591884 2.507162 3.284918 16 H 5.436489 4.946430 5.327130 2.515915 4.057563 17 H 5.446732 5.234988 5.007200 2.505128 3.329205 18 C 4.477772 3.018936 3.940296 1.895958 3.099376 19 C 4.988292 3.638749 4.904309 2.881209 4.412781 20 C 5.930499 4.441221 5.899854 4.195000 5.535400 21 C 6.389878 4.707418 6.101087 4.727294 5.667403 22 C 6.008701 4.248150 5.366722 4.209021 4.728380 23 C 5.079006 3.399910 4.249088 2.900289 3.348779 24 H 5.149683 3.560959 3.982896 3.028625 2.821363 25 H 6.683299 4.910357 5.900701 5.055729 5.256245 26 H 7.285423 5.606692 7.058336 5.814354 6.709854 27 H 6.558150 5.206473 6.747831 5.035317 6.511477 28 H 4.989950 3.963700 5.161046 2.996856 4.772664 29 C 4.444689 5.720059 4.866902 5.277275 5.822230 30 H 5.304548 6.500660 5.810099 5.783522 6.477377 31 H 4.548896 6.052785 5.160323 6.090319 6.590148 32 H 4.840879 5.986237 4.876352 5.261355 5.460254 33 H 3.130738 4.316536 4.142769 4.423640 5.571283 34 H 3.452640 4.017764 2.922901 2.990655 3.120047 11 12 13 14 15 11 H 0.000000 12 H 1.766417 0.000000 13 H 1.769892 1.766458 0.000000 14 C 3.318140 3.286085 4.062431 0.000000 15 H 3.135327 3.549945 4.310791 1.096356 0.000000 16 H 4.317214 4.309923 4.940064 1.096489 1.768788 17 H 3.660048 3.148754 4.330818 1.096191 1.773612 18 C 3.301404 4.054790 3.351808 3.090842 3.327089 19 C 4.596965 5.283617 4.732741 3.508102 3.767629 20 C 5.595758 6.491768 5.720713 4.830178 4.939097 21 C 5.603343 6.720238 5.659508 5.641953 5.627159 22 C 4.608909 5.819016 4.576821 5.403633 5.351375 23 C 3.331187 4.433494 3.264598 4.259794 4.291581 24 H 2.739773 3.905345 2.518817 4.529738 4.522845 25 H 5.042455 6.349244 4.952252 6.321515 6.199964 26 H 6.597291 7.774780 6.653953 6.681413 6.620132 27 H 6.586567 7.421840 6.747517 5.431685 5.556887 28 H 5.050627 5.484010 5.235671 3.169777 3.589052 29 C 6.772084 5.234555 6.169647 5.338579 6.324482 30 H 7.350514 5.883158 6.955225 5.498679 6.458421 31 H 7.593035 6.024283 6.795667 6.336506 7.344349 32 H 6.366032 4.710967 5.818524 5.323327 6.208950 33 H 6.540670 5.393874 5.863158 4.706511 5.800697 34 H 4.104642 2.570518 3.477324 3.574088 4.433618 16 17 18 19 20 16 H 0.000000 17 H 1.766292 0.000000 18 C 3.291761 4.048547 0.000000 19 C 3.251333 4.535265 1.408468 0.000000 20 C 4.524296 5.885801 2.447670 1.395179 0.000000 21 C 5.554341 6.697835 2.831491 2.417372 1.396486 22 C 5.587329 6.393330 2.446918 2.782618 2.412689 23 C 4.612162 5.173599 1.406812 2.403036 2.783893 24 H 5.098191 5.304242 2.163618 3.396628 3.871219 25 H 6.592474 7.277194 3.426584 3.869928 3.400093 26 H 6.541527 7.749059 3.918568 3.403701 2.158322 27 H 4.929659 6.469370 3.427791 2.154902 1.087314 28 H 2.607751 4.125685 2.166954 1.088716 2.140655 29 C 5.500259 4.635214 6.913413 7.374235 8.691938 30 H 5.524007 4.720368 7.405358 7.727822 9.051043 31 H 6.471271 5.690751 7.635797 8.085635 9.351494 32 H 5.684598 4.514651 7.032145 7.665883 9.018458 33 H 4.554617 4.419551 5.633195 5.798183 7.001335 34 H 4.169456 3.087496 4.773038 5.616153 6.952714 21 22 23 24 25 21 C 0.000000 22 C 1.395158 0.000000 23 C 2.418260 1.396763 0.000000 24 H 3.394313 2.142587 1.087518 0.000000 25 H 2.156215 1.087329 2.155689 2.460250 0.000000 26 H 1.087077 2.157554 3.404895 4.290406 2.487274 27 H 2.157329 3.399824 3.871190 4.958530 4.301197 28 H 3.394012 3.871108 3.398004 4.310280 4.958433 29 C 9.523221 9.190934 7.952420 7.938189 10.018342 30 H 9.992377 9.765399 8.548727 8.616573 10.650164 31 H 10.150706 9.815957 8.614809 8.581653 10.610903 32 H 9.755129 9.286460 7.976547 7.828741 10.054529 33 H 7.933056 7.828573 6.768846 7.005740 8.732993 34 H 7.534188 6.946514 5.606860 5.412993 7.675999 26 27 28 29 30 26 H 0.000000 27 H 2.487828 0.000000 28 H 4.289345 2.457955 0.000000 29 C 10.555859 9.190763 6.865479 0.000000 30 H 11.017786 9.459091 7.091734 1.098836 0.000000 31 H 11.156981 9.835278 7.603383 1.098729 1.760774 32 H 10.815575 9.610376 7.251629 1.095568 1.774769 33 H 8.898215 7.375885 5.216917 2.211299 2.582996 34 H 8.606592 7.686543 5.431250 2.725841 3.499721 31 32 33 34 31 H 0.000000 32 H 1.774417 0.000000 33 H 2.577814 3.111965 0.000000 34 H 3.490518 2.419019 3.053594 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1871180 0.2931773 0.2866224 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.1136403909 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000117 0.002499 0.000203 Rot= 1.000000 -0.000111 0.000003 -0.000146 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940839967 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001331409 0.003508005 -0.001348278 2 6 -0.002160530 -0.006366367 0.001887466 3 6 0.000703544 0.006890079 -0.000349245 4 1 0.000005689 -0.004168613 -0.000267411 5 6 0.000066631 0.000103064 -0.000003391 6 1 0.000007078 -0.000034411 0.000012770 7 1 -0.000010599 -0.000024192 -0.000023972 8 1 -0.000018162 0.000010098 -0.000012405 9 14 -0.000022746 -0.000010595 0.000018679 10 6 0.000021626 0.000000031 0.000040543 11 1 -0.000007306 0.000001375 -0.000005911 12 1 0.000006056 0.000008326 -0.000024074 13 1 -0.000009452 0.000010867 0.000002450 14 6 0.000016037 0.000054734 0.000105030 15 1 0.000007399 -0.000020714 -0.000027339 16 1 -0.000002828 -0.000014090 -0.000029439 17 1 -0.000003064 -0.000039060 -0.000022126 18 6 -0.000005494 0.000007534 0.000037636 19 6 0.000010766 -0.000025006 -0.000015727 20 6 -0.000004570 0.000011982 -0.000006832 21 6 -0.000004718 -0.000004712 0.000000617 22 6 -0.000000834 0.000003143 0.000000389 23 6 0.000024170 -0.000000156 -0.000002606 24 1 -0.000010380 -0.000000739 -0.000001955 25 1 0.000002931 -0.000000659 -0.000000248 26 1 0.000000727 -0.000008348 0.000003180 27 1 0.000001898 -0.000005774 0.000001966 28 1 0.000000598 -0.000004032 0.000000616 29 6 0.000027195 -0.000015670 -0.000002778 30 1 -0.000007838 -0.000001538 -0.000002744 31 1 -0.000014935 0.000010670 -0.000000743 32 1 -0.000000112 0.000015245 0.000010082 33 1 0.000025696 -0.000000690 0.000026559 34 1 0.000024118 0.000110213 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890079 RMS 0.001130058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003242234 RMS 0.000390067 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 7 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.80D-04 DEPred=-1.76D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 7.0200D-01 4.2539D-01 Trust test= 1.03D+00 RLast= 1.42D-01 DXMaxT set to 4.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00100 0.00174 0.00207 0.00244 Eigenvalues --- 0.00285 0.01109 0.01510 0.01868 0.01995 Eigenvalues --- 0.02091 0.02110 0.02137 0.02143 0.02151 Eigenvalues --- 0.02159 0.02368 0.02893 0.03065 0.03373 Eigenvalues --- 0.03818 0.04533 0.04709 0.05339 0.05430 Eigenvalues --- 0.05510 0.05555 0.05723 0.05790 0.05862 Eigenvalues --- 0.07151 0.07202 0.10064 0.12583 0.13299 Eigenvalues --- 0.14533 0.15112 0.15831 0.15935 0.15971 Eigenvalues --- 0.15985 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16019 0.16084 0.16106 0.16138 Eigenvalues --- 0.16448 0.16642 0.16870 0.17169 0.17830 Eigenvalues --- 0.18592 0.19045 0.19811 0.19926 0.19996 Eigenvalues --- 0.21970 0.21999 0.22137 0.23475 0.23990 Eigenvalues --- 0.28693 0.31660 0.33525 0.33847 0.33867 Eigenvalues --- 0.33915 0.34030 0.34058 0.34077 0.34092 Eigenvalues --- 0.34135 0.34139 0.34223 0.34310 0.34409 Eigenvalues --- 0.34541 0.34779 0.34944 0.35118 0.35124 Eigenvalues --- 0.35127 0.35153 0.35683 0.41354 0.41442 Eigenvalues --- 0.44715 0.45540 0.46271 0.46361 0.57972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.08599273D-06 EMin= 8.27628407D-04 Quartic linear search produced a step of 0.04980. Iteration 1 RMS(Cart)= 0.00416006 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52773 0.00003 -0.00002 0.00007 0.00005 2.52778 R2 2.83935 -0.00001 0.00000 0.00000 0.00000 2.83935 R3 2.06451 0.00001 0.00000 0.00002 0.00002 2.06453 R4 2.85864 0.00009 0.00016 0.00029 0.00044 2.85908 R5 2.06656 0.00001 0.00000 0.00000 -0.00001 2.06656 R6 2.08157 0.00003 0.00000 0.00007 0.00007 2.08164 R7 2.91925 -0.00006 0.00001 0.00008 0.00010 2.91935 R8 3.62987 0.00003 -0.00008 -0.00009 -0.00017 3.62970 R9 2.07239 0.00002 -0.00001 0.00003 0.00003 2.07241 R10 2.07158 -0.00002 0.00001 -0.00005 -0.00004 2.07154 R11 2.07302 0.00000 -0.00001 -0.00001 -0.00002 2.07300 R12 3.58276 0.00000 0.00000 0.00004 0.00004 3.58281 R13 3.57969 -0.00003 0.00002 -0.00017 -0.00015 3.57955 R14 3.58284 0.00002 -0.00001 0.00003 0.00003 3.58287 R15 2.07200 -0.00001 0.00000 0.00000 0.00000 2.07199 R16 2.07221 0.00001 0.00000 0.00004 0.00004 2.07224 R17 2.07148 0.00000 0.00000 -0.00002 -0.00002 2.07146 R18 2.07181 -0.00003 0.00001 -0.00011 -0.00010 2.07171 R19 2.07206 0.00001 0.00000 0.00004 0.00004 2.07210 R20 2.07150 0.00002 0.00000 0.00005 0.00006 2.07156 R21 2.66162 0.00001 0.00000 0.00003 0.00003 2.66164 R22 2.65849 -0.00001 0.00000 -0.00003 -0.00003 2.65846 R23 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R24 2.05737 0.00000 0.00000 0.00000 0.00000 2.05738 R25 2.63898 0.00000 0.00000 0.00002 0.00002 2.63900 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63647 0.00000 0.00000 -0.00001 -0.00001 2.63645 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05511 0.00001 0.00000 0.00002 0.00002 2.05514 R32 2.07650 0.00000 -0.00001 -0.00002 -0.00002 2.07647 R33 2.07630 -0.00001 0.00000 0.00001 0.00001 2.07631 R34 2.07032 0.00001 -0.00001 0.00002 0.00002 2.07034 A1 2.18730 0.00000 0.00000 -0.00006 -0.00005 2.18724 A2 2.07131 -0.00004 0.00002 -0.00025 -0.00022 2.07108 A3 2.02444 0.00004 -0.00003 0.00032 0.00029 2.02473 A4 2.18567 -0.00004 -0.00003 -0.00055 -0.00059 2.18508 A5 2.05254 0.00023 0.00010 0.00050 0.00060 2.05314 A6 2.03902 -0.00003 0.00011 0.00030 0.00040 2.03942 A7 1.88583 0.00000 0.00006 -0.00029 -0.00026 1.88557 A8 1.94606 -0.00031 -0.00044 0.00042 -0.00002 1.94604 A9 1.94430 0.00041 0.00061 0.00015 0.00075 1.94506 A10 1.90419 -0.00113 -0.00147 0.00046 -0.00101 1.90318 A11 1.81271 0.00118 0.00141 -0.00014 0.00126 1.81398 A12 1.96405 -0.00011 -0.00006 -0.00063 -0.00068 1.96337 A13 1.93237 0.00004 -0.00001 0.00011 0.00009 1.93246 A14 1.94669 0.00002 -0.00001 0.00012 0.00012 1.94681 A15 1.94093 -0.00003 -0.00001 -0.00015 -0.00016 1.94078 A16 1.88960 -0.00003 0.00002 -0.00028 -0.00026 1.88934 A17 1.87060 -0.00001 -0.00001 0.00002 0.00001 1.87061 A18 1.88082 0.00001 0.00002 0.00017 0.00019 1.88101 A19 1.92992 0.00001 0.00000 -0.00012 -0.00012 1.92980 A20 1.90190 -0.00002 0.00002 0.00004 0.00006 1.90196 A21 1.90121 0.00001 0.00001 0.00006 0.00006 1.90128 A22 1.90985 0.00000 -0.00001 -0.00013 -0.00014 1.90971 A23 1.91367 0.00000 -0.00002 0.00012 0.00009 1.91377 A24 1.90709 0.00000 0.00001 0.00004 0.00005 1.90713 A25 1.93866 0.00001 0.00001 0.00005 0.00006 1.93872 A26 1.93430 -0.00004 0.00005 -0.00028 -0.00023 1.93407 A27 1.96197 0.00002 -0.00004 0.00022 0.00017 1.96214 A28 1.87295 0.00001 -0.00001 -0.00008 -0.00008 1.87287 A29 1.87878 -0.00001 0.00000 0.00002 0.00002 1.87881 A30 1.87335 0.00001 -0.00001 0.00006 0.00005 1.87339 A31 1.93912 0.00003 -0.00004 0.00049 0.00045 1.93957 A32 1.95037 0.00000 0.00001 -0.00010 -0.00009 1.95028 A33 1.93664 -0.00005 0.00005 -0.00049 -0.00044 1.93620 A34 1.87681 0.00000 -0.00001 0.00015 0.00015 1.87696 A35 1.88465 0.00002 -0.00004 0.00024 0.00020 1.88485 A36 1.87317 0.00000 0.00002 -0.00029 -0.00027 1.87291 A37 2.10579 -0.00003 0.00002 -0.00018 -0.00016 2.10563 A38 2.13174 0.00002 -0.00002 0.00016 0.00014 2.13188 A39 2.04560 0.00000 0.00000 0.00003 0.00003 2.04562 A40 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A41 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A42 2.06860 0.00000 0.00000 0.00002 0.00002 2.06862 A43 2.09399 0.00000 0.00000 -0.00001 -0.00001 2.09398 A44 2.09357 0.00000 0.00000 0.00002 0.00001 2.09358 A45 2.09562 0.00000 0.00000 -0.00001 -0.00001 2.09561 A46 2.08733 0.00000 0.00000 0.00002 0.00002 2.08735 A47 2.09758 0.00000 0.00000 0.00001 0.00001 2.09758 A48 2.09828 0.00000 0.00000 -0.00003 -0.00003 2.09825 A49 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09493 A50 2.09573 0.00000 0.00000 -0.00001 -0.00001 2.09572 A51 2.09250 0.00000 0.00000 0.00003 0.00002 2.09253 A52 2.12175 0.00000 0.00000 -0.00001 0.00000 2.12175 A53 2.09043 -0.00001 0.00001 -0.00006 -0.00005 2.09038 A54 2.07100 0.00001 -0.00001 0.00006 0.00006 2.07106 A55 1.94614 0.00001 0.00000 0.00004 0.00004 1.94618 A56 1.94103 0.00002 -0.00002 0.00025 0.00023 1.94126 A57 1.94640 -0.00002 0.00001 -0.00023 -0.00022 1.94618 A58 1.85873 -0.00001 0.00000 -0.00001 -0.00001 1.85872 A59 1.88412 0.00000 0.00001 -0.00002 -0.00001 1.88411 A60 1.88370 0.00000 0.00000 -0.00003 -0.00003 1.88367 D1 3.07649 0.00085 0.00072 0.00117 0.00188 3.07837 D2 0.05604 -0.00083 -0.00092 -0.00144 -0.00236 0.05368 D3 -0.08399 0.00085 0.00062 0.00187 0.00249 -0.08150 D4 -3.10444 -0.00083 -0.00102 -0.00073 -0.00175 -3.10619 D5 2.08619 0.00000 -0.00002 0.00226 0.00225 2.08843 D6 -2.12517 0.00001 -0.00003 0.00245 0.00242 -2.12275 D7 -0.02152 0.00001 -0.00004 0.00242 0.00238 -0.01914 D8 -1.03697 0.00000 0.00008 0.00158 0.00166 -1.03532 D9 1.03485 0.00001 0.00006 0.00176 0.00183 1.03668 D10 3.13851 0.00001 0.00006 0.00173 0.00179 3.14030 D11 0.52359 -0.00324 0.00000 0.00000 0.00000 0.52359 D12 -1.56886 -0.00167 0.00206 -0.00064 0.00143 -1.56743 D13 2.50409 -0.00162 0.00201 -0.00025 0.00176 2.50585 D14 -2.73830 -0.00156 0.00163 0.00260 0.00423 -2.73407 D15 1.45244 0.00001 0.00369 0.00196 0.00565 1.45809 D16 -0.75780 0.00006 0.00364 0.00235 0.00599 -0.75181 D17 1.03900 -0.00038 -0.00063 0.00073 0.00011 1.03911 D18 -3.13877 -0.00038 -0.00062 0.00054 -0.00008 -3.13884 D19 -1.03865 -0.00038 -0.00061 0.00074 0.00014 -1.03851 D20 -1.04258 0.00053 0.00057 0.00054 0.00110 -1.04148 D21 1.06284 0.00053 0.00058 0.00034 0.00091 1.06375 D22 -3.12023 0.00054 0.00059 0.00054 0.00113 -3.11910 D23 -3.04478 -0.00015 -0.00022 0.00078 0.00057 -3.04422 D24 -0.93937 -0.00016 -0.00020 0.00058 0.00038 -0.93899 D25 1.16075 -0.00015 -0.00019 0.00079 0.00059 1.16134 D26 1.11523 -0.00034 -0.00039 0.00332 0.00293 1.11816 D27 -0.98461 -0.00033 -0.00039 0.00353 0.00314 -0.98148 D28 -3.06384 -0.00033 -0.00042 0.00343 0.00301 -3.06082 D29 3.14104 0.00051 0.00070 0.00298 0.00368 -3.13846 D30 1.04120 0.00052 0.00070 0.00319 0.00389 1.04509 D31 -1.03802 0.00052 0.00067 0.00308 0.00376 -1.03426 D32 -1.08512 -0.00018 -0.00024 0.00313 0.00289 -1.08223 D33 3.09822 -0.00017 -0.00024 0.00334 0.00310 3.10133 D34 1.01900 -0.00017 -0.00026 0.00324 0.00298 1.02198 D35 3.11838 0.00002 -0.00006 0.00144 0.00138 3.11976 D36 -1.08442 0.00001 -0.00003 0.00120 0.00117 -1.08325 D37 1.01197 0.00001 -0.00004 0.00122 0.00119 1.01316 D38 -1.06972 0.00000 -0.00004 0.00133 0.00129 -1.06843 D39 1.01066 -0.00001 -0.00001 0.00108 0.00108 1.01174 D40 3.10705 -0.00001 -0.00002 0.00111 0.00109 3.10815 D41 1.02171 0.00000 -0.00005 0.00137 0.00132 1.02302 D42 3.10209 -0.00001 -0.00002 0.00113 0.00110 3.10320 D43 -1.08470 -0.00001 -0.00003 0.00115 0.00112 -1.08358 D44 3.11208 -0.00001 0.00000 0.00015 0.00015 3.11223 D45 -1.07483 0.00002 -0.00003 0.00061 0.00058 -1.07425 D46 1.01512 -0.00002 0.00004 -0.00015 -0.00011 1.01501 D47 0.99992 0.00000 -0.00001 0.00035 0.00034 1.00026 D48 3.09619 0.00002 -0.00004 0.00082 0.00078 3.09697 D49 -1.09704 -0.00002 0.00003 0.00005 0.00008 -1.09696 D50 -1.09554 0.00000 0.00002 0.00026 0.00028 -1.09526 D51 1.00073 0.00002 -0.00001 0.00073 0.00072 1.00144 D52 3.09068 -0.00001 0.00006 -0.00004 0.00002 3.09071 D53 1.22324 -0.00001 -0.00013 -0.00160 -0.00173 1.22151 D54 -1.90677 -0.00001 -0.00012 -0.00189 -0.00201 -1.90877 D55 -2.94586 0.00001 -0.00014 -0.00164 -0.00178 -2.94764 D56 0.20732 0.00000 -0.00013 -0.00193 -0.00205 0.20526 D57 -0.85275 0.00000 -0.00016 -0.00170 -0.00186 -0.85461 D58 2.30043 0.00000 -0.00015 -0.00199 -0.00214 2.29829 D59 -3.12938 -0.00001 0.00003 -0.00064 -0.00061 -3.12999 D60 0.01553 0.00000 0.00001 -0.00028 -0.00027 0.01526 D61 0.00118 -0.00001 0.00002 -0.00036 -0.00035 0.00084 D62 -3.13709 0.00000 0.00000 -0.00001 0.00000 -3.13710 D63 3.13014 0.00001 -0.00002 0.00048 0.00046 3.13060 D64 -0.01406 0.00000 -0.00002 0.00036 0.00034 -0.01372 D65 -0.00025 0.00000 -0.00001 0.00021 0.00019 -0.00005 D66 3.13874 0.00000 -0.00001 0.00008 0.00007 3.13881 D67 -0.00135 0.00001 -0.00001 0.00035 0.00034 -0.00101 D68 -3.14026 0.00000 -0.00001 0.00021 0.00021 -3.14005 D69 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D70 -0.00194 0.00000 0.00001 -0.00014 -0.00013 -0.00207 D71 0.00055 0.00000 0.00000 -0.00017 -0.00017 0.00038 D72 -3.13967 0.00000 0.00000 -0.00019 -0.00018 -3.13986 D73 3.13945 0.00000 0.00000 -0.00003 -0.00003 3.13942 D74 -0.00077 0.00000 0.00000 -0.00005 -0.00005 -0.00082 D75 0.00036 0.00000 0.00000 0.00001 0.00002 0.00038 D76 -3.13984 0.00000 0.00000 0.00002 0.00001 -3.13982 D77 3.14059 0.00000 0.00000 0.00003 0.00003 3.14062 D78 0.00038 0.00000 0.00000 0.00003 0.00003 0.00042 D79 -0.00051 0.00000 0.00000 -0.00004 -0.00003 -0.00055 D80 -3.13953 0.00000 0.00000 0.00009 0.00008 -3.13944 D81 3.13969 0.00000 0.00001 -0.00004 -0.00003 3.13966 D82 0.00068 0.00000 0.00000 0.00008 0.00009 0.00076 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.019042 0.001800 NO RMS Displacement 0.004162 0.001200 NO Predicted change in Energy=-9.157805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029070 -0.260572 0.005431 2 6 0 -0.008401 0.213250 1.255784 3 6 0 1.131863 0.146972 2.247982 4 1 0 2.077297 0.174062 1.683312 5 6 0 1.080702 -1.151500 3.083397 6 1 0 1.141107 -2.033267 2.434142 7 1 0 1.905004 -1.198975 3.804473 8 1 0 0.140699 -1.225719 3.643991 9 14 0 1.202055 1.723203 3.343365 10 6 0 -0.356872 1.860575 4.413627 11 1 0 -0.315548 2.746184 5.058761 12 1 0 -1.252286 1.954496 3.787599 13 1 0 -0.499578 0.985878 5.058709 14 6 0 1.333681 3.245680 2.224086 15 1 0 1.346275 4.169793 2.813779 16 1 0 2.247986 3.227215 1.619076 17 1 0 0.485385 3.297336 1.531681 18 6 0 2.733810 1.630883 4.456879 19 6 0 4.026311 1.757988 3.911805 20 6 0 5.167849 1.679620 4.710083 21 6 0 5.044532 1.471594 6.085482 22 6 0 3.776048 1.342924 6.651906 23 6 0 2.638810 1.421815 5.844807 24 1 0 1.661000 1.320493 6.309935 25 1 0 3.670917 1.182410 7.722170 26 1 0 5.931680 1.411599 6.710872 27 1 0 6.152609 1.782988 4.260848 28 1 0 4.149753 1.925068 2.843089 29 6 0 -1.125074 -0.265519 -0.956591 30 1 0 -0.898246 0.316010 -1.860906 31 1 0 -1.359021 -1.285327 -1.291965 32 1 0 -2.028617 0.155610 -0.502115 33 1 0 0.969883 -0.667093 -0.372958 34 1 0 -0.966808 0.584954 1.628877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337645 0.000000 3 C 2.532050 1.512961 0.000000 4 H 2.683175 2.129426 1.101558 0.000000 5 C 3.372470 2.527619 1.544852 2.170381 0.000000 6 H 3.205886 2.785091 2.188191 2.512468 1.096673 7 H 4.339636 3.485874 2.198178 2.532634 1.096211 8 H 3.766044 2.792203 2.194432 3.090965 1.096987 9 Si 4.056237 2.846605 1.920754 2.433446 2.888984 10 C 4.907180 3.578699 3.137322 4.027918 3.592872 11 H 5.890288 4.579599 4.092845 4.871876 4.587322 12 H 4.566530 3.315008 3.364778 4.322510 3.947904 13 H 5.231512 3.911578 3.356419 4.323498 3.311726 14 C 4.349511 3.454623 3.105365 3.206281 4.487495 15 H 5.408325 4.462816 4.068069 4.216422 5.334734 16 H 4.437578 3.782492 3.336038 3.058595 4.762346 17 H 3.898253 3.135527 3.294816 3.508849 4.749144 18 C 5.541535 4.447068 3.106035 3.200939 3.515804 19 C 5.942413 5.071446 3.706954 3.357626 4.222322 20 C 7.232229 6.393433 4.969923 4.580344 5.231264 21 C 8.069837 7.102221 5.638263 5.465086 5.621841 22 C 7.796581 6.687029 5.274142 5.379491 5.120675 23 C 6.613583 5.433920 4.102836 4.380664 4.083508 24 H 6.701472 5.436665 4.261056 4.784689 4.105855 25 H 8.654092 7.502720 6.122554 6.326468 5.802980 26 H 9.088448 8.153440 6.674947 6.454775 6.577237 27 H 7.731911 7.032250 5.651201 5.083355 5.976777 28 H 5.459794 4.768658 3.552947 2.950623 4.352252 29 C 1.502518 2.524041 3.941218 4.173428 4.687421 30 H 2.162308 3.242860 4.586161 4.629848 5.524124 31 H 2.158739 3.249758 4.559299 4.773926 5.011381 32 H 2.159835 2.678582 4.189479 4.651340 4.922630 33 H 1.092504 2.094002 2.749230 2.482369 3.491893 34 H 2.083810 1.093575 2.231488 3.072193 3.053391 6 7 8 9 10 6 H 0.000000 7 H 1.776904 0.000000 8 H 1.765414 1.771791 0.000000 9 Si 3.865419 3.040704 3.148490 0.000000 10 C 4.617825 3.853311 3.219492 1.895939 0.000000 11 H 5.643901 4.697698 4.240960 2.508424 1.096452 12 H 4.843803 4.462415 3.474881 2.504921 1.096585 13 H 4.323822 3.482630 2.702322 2.526184 1.096171 14 C 5.286633 4.751736 4.840738 1.894214 3.093634 15 H 6.218052 5.487926 5.590547 2.507402 3.285226 16 H 5.437111 4.948207 5.326309 2.515790 4.057402 17 H 5.446075 5.234283 5.003868 2.504738 3.328557 18 C 4.478187 3.020041 3.942738 1.895972 3.099507 19 C 4.988137 3.640755 4.906345 2.881103 4.413009 20 C 5.931280 4.444389 5.903370 4.194918 5.535627 21 C 6.391640 4.710794 6.106059 4.727276 5.667589 22 C 6.010917 4.250875 5.372266 4.209097 4.728518 23 C 5.080683 3.401467 4.253655 2.900398 3.348865 24 H 5.151676 3.561545 3.987702 3.028752 2.821255 25 H 6.686088 4.913024 5.907036 5.055855 5.256373 26 H 7.287463 5.610381 7.063757 5.814340 6.710052 27 H 6.558644 5.209850 6.750992 5.035209 6.511736 28 H 4.988748 3.965199 5.161533 2.996656 4.772884 29 C 4.444950 5.720179 4.867189 5.278273 5.826633 30 H 5.303347 6.499993 5.810355 5.785836 6.484484 31 H 4.549057 6.052684 5.159106 6.090702 6.592024 32 H 4.843545 5.987902 4.878954 5.261398 5.464994 33 H 3.126589 4.313731 4.139504 4.424757 5.573220 34 H 3.456419 4.020314 2.926737 2.989823 3.123149 11 12 13 14 15 11 H 0.000000 12 H 1.766380 0.000000 13 H 1.769899 1.766496 0.000000 14 C 3.317354 3.286176 4.062342 0.000000 15 H 3.135006 3.550828 4.310939 1.096303 0.000000 16 H 4.316774 4.309781 4.940018 1.096510 1.768857 17 H 3.658628 3.148315 4.330464 1.096221 1.773721 18 C 3.302233 4.054827 3.351571 3.090841 3.327326 19 C 4.598237 5.283713 4.732358 3.508829 3.768960 20 C 5.597033 6.491892 5.720362 4.830483 4.939773 21 C 5.604390 6.720370 5.659270 5.641646 5.626849 22 C 4.609599 5.819142 4.576761 5.402891 5.350347 23 C 3.331674 4.433562 3.264578 4.259045 4.290590 24 H 2.739484 3.905300 2.519053 4.528537 4.521136 25 H 5.042920 6.349401 4.952341 6.320497 6.198446 26 H 6.598366 7.774935 6.653718 6.681070 6.619736 27 H 6.587979 7.421984 6.747115 5.432305 5.558030 28 H 5.051965 5.484067 5.235201 3.171347 3.591537 29 C 6.775703 5.239465 6.175846 5.337668 6.324179 30 H 7.357110 5.891994 6.963385 5.500147 6.460820 31 H 7.594316 6.025763 6.799123 6.335872 7.343983 32 H 6.369381 4.715966 5.826668 5.318435 6.204733 33 H 6.542657 5.396388 5.864694 4.710284 5.804518 34 H 4.105990 2.572397 3.484650 3.567349 4.427800 16 17 18 19 20 16 H 0.000000 17 H 1.766160 0.000000 18 C 3.292025 4.048366 0.000000 19 C 3.252333 4.535718 1.408482 0.000000 20 C 4.524928 5.885976 2.447658 1.395169 0.000000 21 C 5.554426 6.697482 2.831458 2.417368 1.396497 22 C 5.587031 6.392566 2.446901 2.782637 2.412707 23 C 4.611834 5.172801 1.406797 2.403054 2.783900 24 H 5.097480 5.302989 2.163580 3.396635 3.871239 25 H 6.591944 7.276173 3.426576 3.869946 3.400102 26 H 6.541593 7.748687 3.918538 3.403703 2.158340 27 H 4.930601 6.469856 3.427791 2.154901 1.087313 28 H 2.609695 4.126803 2.166970 1.088718 2.140661 29 C 5.496434 4.634545 6.913247 7.371067 8.688822 30 H 5.521247 4.723599 7.405075 7.723649 9.046260 31 H 6.468979 5.689957 7.635755 8.083488 9.349626 32 H 5.676578 4.508545 7.031982 7.662405 9.015471 33 H 4.557124 4.424826 5.632003 5.794995 6.997663 34 H 4.161314 3.078202 4.773482 5.614178 6.951699 21 22 23 24 25 21 C 0.000000 22 C 1.395151 0.000000 23 C 2.418244 1.396762 0.000000 24 H 3.394334 2.142633 1.087531 0.000000 25 H 2.156199 1.087328 2.155703 2.460334 0.000000 26 H 1.087080 2.157531 3.404874 4.290426 2.487227 27 H 2.157334 3.399832 3.871196 4.958550 4.301190 28 H 3.394021 3.871129 3.398018 4.310270 4.958454 29 C 9.522205 9.192242 7.954428 7.942294 10.020925 30 H 9.989848 9.765836 8.550531 8.620984 10.651913 31 H 10.150508 9.817419 8.616541 8.584853 10.613418 32 H 9.754880 9.288911 7.979446 7.834172 10.058721 33 H 7.930208 7.827097 6.768268 7.006369 8.731973 34 H 7.535493 6.949821 5.610247 5.418366 7.680733 26 27 28 29 30 26 H 0.000000 27 H 2.487842 0.000000 28 H 4.289366 2.457979 0.000000 29 C 10.554643 9.186007 6.860032 0.000000 30 H 11.014698 9.452114 7.085120 1.098823 0.000000 31 H 11.156752 9.832236 7.599466 1.098734 1.760763 32 H 10.815314 9.605552 7.245248 1.095576 1.774762 33 H 8.895001 7.371276 5.212852 2.211500 2.582709 34 H 8.608085 7.684312 5.426731 2.726353 3.500803 31 32 33 34 31 H 0.000000 32 H 1.774407 0.000000 33 H 2.578871 3.111996 0.000000 34 H 3.490430 2.419277 3.053807 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1863790 0.2932135 0.2865927 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.0923479877 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000413 0.000034 0.000246 Rot= 1.000000 -0.000069 -0.000070 -0.000106 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.940840982 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001279060 0.003446729 -0.001262012 2 6 -0.001980594 -0.006088443 0.001838863 3 6 0.000690882 0.006664389 -0.000388925 4 1 -0.000025442 -0.004051129 -0.000235385 5 6 0.000011082 0.000071172 -0.000002648 6 1 -0.000005348 -0.000021508 0.000007460 7 1 -0.000000628 -0.000011084 -0.000000435 8 1 -0.000007091 -0.000009190 0.000004459 9 14 -0.000003449 0.000007399 0.000025853 10 6 0.000016033 0.000002299 0.000017759 11 1 0.000000354 0.000002431 -0.000006314 12 1 0.000005068 0.000002809 -0.000011744 13 1 -0.000007845 0.000007606 -0.000001880 14 6 0.000016131 0.000019314 0.000024293 15 1 0.000001983 -0.000003563 -0.000011629 16 1 -0.000001954 -0.000006755 -0.000009750 17 1 -0.000001647 -0.000009878 -0.000008743 18 6 -0.000003193 -0.000017125 0.000013056 19 6 0.000002843 0.000009080 -0.000004166 20 6 -0.000001921 -0.000008974 -0.000003666 21 6 0.000000623 -0.000001194 0.000001191 22 6 0.000000175 -0.000003174 -0.000000020 23 6 0.000004042 0.000011760 -0.000000972 24 1 -0.000001211 -0.000002086 -0.000003152 25 1 0.000000940 -0.000002001 -0.000000315 26 1 0.000000550 -0.000003613 0.000000301 27 1 0.000002430 -0.000007987 0.000001128 28 1 0.000000495 -0.000007910 -0.000000037 29 6 0.000013925 -0.000008850 0.000010295 30 1 -0.000001063 0.000003821 -0.000001835 31 1 -0.000004643 0.000006375 0.000001669 32 1 -0.000003709 0.000005618 -0.000000334 33 1 0.000004935 -0.000002003 0.000012362 34 1 -0.000001812 0.000005662 -0.000004725 ------------------------------------------------------------------- Cartesian Forces: Max 0.006664389 RMS 0.001089178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157114 RMS 0.000379373 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 7 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-06 DEPred=-9.16D-07 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 7.1542D-01 5.0246D-02 Trust test= 1.11D+00 RLast= 1.67D-02 DXMaxT set to 4.25D-01 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00099 0.00174 0.00209 0.00244 Eigenvalues --- 0.00280 0.01092 0.01511 0.01870 0.01996 Eigenvalues --- 0.02092 0.02111 0.02137 0.02143 0.02150 Eigenvalues --- 0.02159 0.02374 0.02890 0.03062 0.03348 Eigenvalues --- 0.03802 0.04524 0.04712 0.05338 0.05428 Eigenvalues --- 0.05508 0.05540 0.05729 0.05780 0.05847 Eigenvalues --- 0.07148 0.07201 0.10057 0.12585 0.13303 Eigenvalues --- 0.14372 0.15111 0.15746 0.15879 0.15976 Eigenvalues --- 0.15984 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16014 0.16017 0.16046 0.16114 0.16148 Eigenvalues --- 0.16408 0.16703 0.16858 0.17149 0.17539 Eigenvalues --- 0.18582 0.19083 0.19808 0.19927 0.20028 Eigenvalues --- 0.21887 0.21999 0.22038 0.23471 0.23951 Eigenvalues --- 0.28584 0.31581 0.33551 0.33846 0.33870 Eigenvalues --- 0.33926 0.34032 0.34058 0.34077 0.34092 Eigenvalues --- 0.34127 0.34136 0.34202 0.34302 0.34391 Eigenvalues --- 0.34540 0.34777 0.34943 0.35118 0.35124 Eigenvalues --- 0.35128 0.35153 0.35646 0.41355 0.41441 Eigenvalues --- 0.44714 0.45540 0.46271 0.46360 0.58096 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.23268737D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11207 -0.11207 Iteration 1 RMS(Cart)= 0.00074379 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52778 -0.00002 0.00001 -0.00004 -0.00004 2.52774 R2 2.83935 -0.00001 0.00000 -0.00004 -0.00004 2.83931 R3 2.06453 0.00000 0.00000 0.00000 0.00000 2.06454 R4 2.85908 0.00001 0.00005 0.00001 0.00006 2.85915 R5 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R6 2.08164 0.00000 0.00001 -0.00001 0.00000 2.08164 R7 2.91935 -0.00002 0.00001 -0.00007 -0.00006 2.91929 R8 3.62970 0.00002 -0.00002 0.00010 0.00008 3.62978 R9 2.07241 0.00001 0.00000 0.00004 0.00004 2.07245 R10 2.07154 0.00000 0.00000 0.00001 0.00000 2.07154 R11 2.07300 0.00001 0.00000 0.00001 0.00001 2.07301 R12 3.58281 -0.00001 0.00000 -0.00004 -0.00003 3.58277 R13 3.57955 0.00000 -0.00002 0.00002 0.00000 3.57955 R14 3.58287 0.00000 0.00000 -0.00001 -0.00001 3.58286 R15 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R16 2.07224 0.00000 0.00000 0.00001 0.00001 2.07226 R17 2.07146 0.00000 0.00000 -0.00001 -0.00001 2.07145 R18 2.07171 -0.00001 -0.00001 -0.00002 -0.00003 2.07168 R19 2.07210 0.00000 0.00000 0.00000 0.00000 2.07211 R20 2.07156 0.00001 0.00001 0.00002 0.00003 2.07158 R21 2.66164 0.00000 0.00000 0.00001 0.00001 2.66165 R22 2.65846 -0.00001 0.00000 -0.00002 -0.00002 2.65844 R23 2.63649 0.00000 0.00000 0.00000 -0.00001 2.63648 R24 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R25 2.63900 0.00000 0.00000 0.00000 0.00001 2.63900 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63645 0.00000 0.00000 0.00000 0.00000 2.63645 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05514 R32 2.07647 0.00000 0.00000 0.00001 0.00001 2.07648 R33 2.07631 0.00000 0.00000 -0.00001 -0.00001 2.07629 R34 2.07034 0.00000 0.00000 0.00001 0.00001 2.07035 A1 2.18724 0.00001 -0.00001 0.00004 0.00004 2.18728 A2 2.07108 -0.00002 -0.00003 -0.00009 -0.00012 2.07096 A3 2.02473 0.00001 0.00003 0.00005 0.00008 2.02481 A4 2.18508 0.00002 -0.00007 -0.00009 -0.00016 2.18492 A5 2.05314 0.00016 0.00007 -0.00001 0.00006 2.05320 A6 2.03942 -0.00003 0.00005 0.00009 0.00013 2.03956 A7 1.88557 0.00002 -0.00003 0.00003 0.00000 1.88557 A8 1.94604 -0.00031 0.00000 0.00017 0.00016 1.94620 A9 1.94506 0.00038 0.00008 -0.00005 0.00004 1.94510 A10 1.90318 -0.00109 -0.00011 0.00002 -0.00009 1.90309 A11 1.81398 0.00112 0.00014 -0.00005 0.00009 1.81406 A12 1.96337 -0.00006 -0.00008 -0.00013 -0.00020 1.96317 A13 1.93246 0.00002 0.00001 0.00011 0.00012 1.93258 A14 1.94681 0.00001 0.00001 0.00001 0.00002 1.94683 A15 1.94078 0.00001 -0.00002 0.00007 0.00005 1.94083 A16 1.88934 -0.00002 -0.00003 -0.00009 -0.00012 1.88922 A17 1.87061 -0.00002 0.00000 -0.00008 -0.00008 1.87053 A18 1.88101 -0.00001 0.00002 -0.00002 0.00000 1.88102 A19 1.92980 0.00000 -0.00001 0.00003 0.00002 1.92982 A20 1.90196 -0.00001 0.00001 -0.00015 -0.00014 1.90182 A21 1.90128 0.00001 0.00001 0.00004 0.00005 1.90132 A22 1.90971 0.00000 -0.00002 -0.00006 -0.00008 1.90963 A23 1.91377 0.00000 0.00001 0.00007 0.00008 1.91384 A24 1.90713 0.00000 0.00001 0.00007 0.00008 1.90721 A25 1.93872 0.00000 0.00001 0.00002 0.00003 1.93875 A26 1.93407 -0.00002 -0.00003 -0.00017 -0.00020 1.93387 A27 1.96214 0.00001 0.00002 0.00013 0.00015 1.96229 A28 1.87287 0.00001 -0.00001 -0.00001 -0.00001 1.87285 A29 1.87881 0.00000 0.00000 0.00004 0.00004 1.87885 A30 1.87339 0.00000 0.00001 -0.00002 -0.00001 1.87338 A31 1.93957 0.00001 0.00005 0.00014 0.00019 1.93976 A32 1.95028 0.00000 -0.00001 -0.00001 -0.00002 1.95026 A33 1.93620 -0.00002 -0.00005 -0.00013 -0.00018 1.93602 A34 1.87696 0.00000 0.00002 0.00005 0.00006 1.87703 A35 1.88485 0.00000 0.00002 0.00001 0.00004 1.88489 A36 1.87291 0.00000 -0.00003 -0.00006 -0.00009 1.87282 A37 2.10563 -0.00001 -0.00002 -0.00004 -0.00006 2.10556 A38 2.13188 0.00001 0.00002 0.00003 0.00005 2.13193 A39 2.04562 0.00000 0.00000 0.00001 0.00001 2.04564 A40 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A41 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A42 2.06862 0.00000 0.00000 0.00001 0.00001 2.06863 A43 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A44 2.09358 0.00000 0.00000 0.00001 0.00002 2.09360 A45 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A46 2.08735 0.00000 0.00000 0.00000 0.00001 2.08736 A47 2.09758 0.00000 0.00000 -0.00001 0.00000 2.09758 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A50 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A51 2.09253 0.00000 0.00000 0.00001 0.00001 2.09254 A52 2.12175 0.00000 0.00000 0.00000 0.00000 2.12174 A53 2.09038 0.00000 -0.00001 -0.00002 -0.00002 2.09035 A54 2.07106 0.00000 0.00001 0.00002 0.00003 2.07109 A55 1.94618 0.00000 0.00000 -0.00001 0.00000 1.94618 A56 1.94126 0.00000 0.00003 0.00001 0.00003 1.94129 A57 1.94618 0.00000 -0.00002 0.00001 -0.00001 1.94617 A58 1.85872 0.00000 0.00000 0.00001 0.00000 1.85872 A59 1.88411 0.00000 0.00000 -0.00002 -0.00002 1.88409 A60 1.88367 0.00000 0.00000 0.00000 -0.00001 1.88367 D1 3.07837 0.00080 0.00021 0.00003 0.00024 3.07861 D2 0.05368 -0.00080 -0.00026 0.00012 -0.00015 0.05353 D3 -0.08150 0.00080 0.00028 0.00004 0.00032 -0.08118 D4 -3.10619 -0.00080 -0.00020 0.00013 -0.00006 -3.10625 D5 2.08843 0.00000 0.00025 -0.00005 0.00020 2.08864 D6 -2.12275 0.00000 0.00027 -0.00004 0.00023 -2.12252 D7 -0.01914 0.00000 0.00027 -0.00003 0.00024 -0.01890 D8 -1.03532 0.00000 0.00019 -0.00006 0.00012 -1.03519 D9 1.03668 0.00000 0.00020 -0.00005 0.00015 1.03683 D10 3.14030 0.00000 0.00020 -0.00004 0.00016 3.14046 D11 0.52359 -0.00316 0.00000 0.00000 0.00000 0.52359 D12 -1.56743 -0.00164 0.00016 -0.00015 0.00001 -1.56742 D13 2.50585 -0.00161 0.00020 -0.00008 0.00012 2.50598 D14 -2.73407 -0.00156 0.00047 -0.00010 0.00038 -2.73369 D15 1.45809 -0.00004 0.00063 -0.00024 0.00039 1.45848 D16 -0.75181 -0.00001 0.00067 -0.00017 0.00050 -0.75131 D17 1.03911 -0.00036 0.00001 -0.00032 -0.00031 1.03881 D18 -3.13884 -0.00036 -0.00001 -0.00036 -0.00036 -3.13921 D19 -1.03851 -0.00036 0.00002 -0.00033 -0.00031 -1.03883 D20 -1.04148 0.00051 0.00012 -0.00047 -0.00035 -1.04183 D21 1.06375 0.00051 0.00010 -0.00051 -0.00041 1.06335 D22 -3.11910 0.00051 0.00013 -0.00048 -0.00036 -3.11946 D23 -3.04422 -0.00015 0.00006 -0.00035 -0.00029 -3.04450 D24 -0.93899 -0.00016 0.00004 -0.00038 -0.00034 -0.93933 D25 1.16134 -0.00015 0.00007 -0.00036 -0.00029 1.16105 D26 1.11816 -0.00033 0.00033 0.00005 0.00038 1.11854 D27 -0.98148 -0.00033 0.00035 0.00020 0.00056 -0.98092 D28 -3.06082 -0.00033 0.00034 0.00018 0.00052 -3.06031 D29 -3.13846 0.00049 0.00041 0.00004 0.00045 -3.13802 D30 1.04509 0.00050 0.00044 0.00019 0.00062 1.04571 D31 -1.03426 0.00049 0.00042 0.00016 0.00058 -1.03367 D32 -1.08223 -0.00017 0.00032 -0.00003 0.00029 -1.08194 D33 3.10133 -0.00016 0.00035 0.00012 0.00046 3.10179 D34 1.02198 -0.00016 0.00033 0.00009 0.00043 1.02240 D35 3.11976 0.00001 0.00015 0.00040 0.00055 3.12031 D36 -1.08325 0.00001 0.00013 0.00029 0.00042 -1.08283 D37 1.01316 0.00000 0.00013 0.00024 0.00037 1.01353 D38 -1.06843 0.00000 0.00014 0.00019 0.00034 -1.06810 D39 1.01174 -0.00001 0.00012 0.00009 0.00021 1.01195 D40 3.10815 -0.00001 0.00012 0.00003 0.00016 3.10830 D41 1.02302 0.00000 0.00015 0.00029 0.00043 1.02346 D42 3.10320 0.00000 0.00012 0.00018 0.00030 3.10350 D43 -1.08358 0.00000 0.00013 0.00013 0.00025 -1.08333 D44 3.11223 0.00000 0.00002 -0.00015 -0.00013 3.11210 D45 -1.07425 0.00000 0.00007 0.00000 0.00007 -1.07418 D46 1.01501 -0.00001 -0.00001 -0.00017 -0.00018 1.01483 D47 1.00026 0.00000 0.00004 -0.00006 -0.00002 1.00025 D48 3.09697 0.00001 0.00009 0.00010 0.00018 3.09715 D49 -1.09696 0.00000 0.00001 -0.00007 -0.00007 -1.09702 D50 -1.09526 0.00000 0.00003 -0.00015 -0.00011 -1.09537 D51 1.00144 0.00001 0.00008 0.00001 0.00009 1.00153 D52 3.09071 0.00000 0.00000 -0.00016 -0.00016 3.09054 D53 1.22151 0.00000 -0.00019 -0.00033 -0.00052 1.22099 D54 -1.90877 -0.00001 -0.00022 -0.00050 -0.00073 -1.90950 D55 -2.94764 0.00000 -0.00020 -0.00022 -0.00042 -2.94806 D56 0.20526 0.00000 -0.00023 -0.00040 -0.00063 0.20463 D57 -0.85461 0.00000 -0.00021 -0.00021 -0.00042 -0.85503 D58 2.29829 0.00000 -0.00024 -0.00039 -0.00063 2.29767 D59 -3.12999 0.00000 -0.00007 -0.00004 -0.00010 -3.13009 D60 0.01526 0.00000 -0.00003 -0.00020 -0.00023 0.01503 D61 0.00084 0.00000 -0.00004 0.00013 0.00009 0.00093 D62 -3.13710 0.00000 0.00000 -0.00003 -0.00003 -3.13713 D63 3.13060 0.00000 0.00005 0.00008 0.00013 3.13073 D64 -0.01372 0.00000 0.00004 0.00021 0.00025 -0.01347 D65 -0.00005 0.00000 0.00002 -0.00009 -0.00007 -0.00013 D66 3.13881 0.00000 0.00001 0.00004 0.00005 3.13886 D67 -0.00101 0.00000 0.00004 -0.00014 -0.00010 -0.00111 D68 -3.14005 0.00000 0.00002 -0.00010 -0.00008 -3.14013 D69 3.13697 0.00000 0.00000 0.00003 0.00003 3.13699 D70 -0.00207 0.00000 -0.00001 0.00007 0.00005 -0.00202 D71 0.00038 0.00000 -0.00002 0.00010 0.00008 0.00046 D72 -3.13986 0.00000 -0.00002 0.00006 0.00004 -3.13982 D73 3.13942 0.00000 0.00000 0.00006 0.00005 3.13947 D74 -0.00082 0.00000 -0.00001 0.00002 0.00001 -0.00081 D75 0.00038 0.00000 0.00000 -0.00006 -0.00006 0.00033 D76 -3.13982 0.00000 0.00000 -0.00007 -0.00007 -3.13989 D77 3.14062 0.00000 0.00000 -0.00002 -0.00001 3.14061 D78 0.00042 0.00000 0.00000 -0.00003 -0.00003 0.00039 D79 -0.00055 0.00000 0.00000 0.00006 0.00005 -0.00049 D80 -3.13944 0.00000 0.00001 -0.00007 -0.00006 -3.13951 D81 3.13966 0.00000 0.00000 0.00007 0.00007 3.13973 D82 0.00076 0.00000 0.00001 -0.00006 -0.00005 0.00071 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003011 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-3.426433D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029413 -0.260484 0.005352 2 6 0 -0.008438 0.213394 1.255651 3 6 0 1.131598 0.146825 2.248143 4 1 0 2.077174 0.173686 1.683701 5 6 0 1.080137 -1.151554 3.083631 6 1 0 1.140216 -2.033473 2.434518 7 1 0 1.904519 -1.199271 3.804602 8 1 0 0.140180 -1.225507 3.644347 9 14 0 1.201841 1.722941 3.343763 10 6 0 -0.356974 1.860147 4.414179 11 1 0 -0.315882 2.745965 5.059031 12 1 0 -1.252370 1.953697 3.788059 13 1 0 -0.499545 0.985604 5.059486 14 6 0 1.333015 3.245438 2.224454 15 1 0 1.345516 4.169655 2.813956 16 1 0 2.247153 3.227034 1.619185 17 1 0 0.484559 3.296726 1.532196 18 6 0 2.733801 1.630702 4.456996 19 6 0 4.026183 1.757435 3.911541 20 6 0 5.167903 1.679249 4.709570 21 6 0 5.044889 1.471909 6.085103 22 6 0 3.776530 1.343642 6.651896 23 6 0 2.639104 1.422319 5.845036 24 1 0 1.661382 1.321264 6.310409 25 1 0 3.671648 1.183597 7.722254 26 1 0 5.932182 1.412091 6.710305 27 1 0 6.152576 1.782247 4.260059 28 1 0 4.149375 1.923952 2.842709 29 6 0 -1.124242 -0.265007 -0.957227 30 1 0 -0.896653 0.316218 -1.861550 31 1 0 -1.358613 -1.284742 -1.292507 32 1 0 -2.027771 0.156734 -0.503283 33 1 0 0.970267 -0.667460 -0.372447 34 1 0 -0.966798 0.585655 1.628295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337625 0.000000 3 C 2.531961 1.512995 0.000000 4 H 2.683036 2.129455 1.101558 0.000000 5 C 3.372511 2.527764 1.544822 2.170288 0.000000 6 H 3.205966 2.785236 2.188265 2.512601 1.096694 7 H 4.339544 3.485997 2.198169 2.532398 1.096213 8 H 3.766407 2.792560 2.194445 3.090925 1.096991 9 Si 4.056297 2.846702 1.920796 2.433558 2.888806 10 C 4.907558 3.579046 3.137360 4.027994 3.592491 11 H 5.890470 4.579753 4.092898 4.871980 4.587126 12 H 4.566665 3.314982 3.364436 4.322340 3.947074 13 H 5.232285 3.912372 3.356758 4.323727 3.311622 14 C 4.349171 3.454181 3.105243 3.206532 4.487279 15 H 5.408005 4.462455 4.068055 4.216701 5.334644 16 H 4.436847 3.781782 3.335827 3.058756 4.762202 17 H 3.897711 3.134718 3.294407 3.508953 4.748564 18 C 5.541429 4.447161 3.106119 3.200815 3.515919 19 C 5.941758 5.071093 3.706694 3.357107 4.222185 20 C 7.231619 6.393183 4.969779 4.579870 5.231344 21 C 8.069669 7.102364 5.638436 5.464893 5.622335 22 C 7.796836 6.687518 5.274569 5.379551 5.121431 23 C 6.613941 5.434467 4.103303 4.380817 4.084184 24 H 6.702163 5.437485 4.261687 4.785002 4.106673 25 H 8.654584 7.503418 6.123123 6.326641 5.803937 26 H 9.088266 8.153593 6.675133 6.454571 6.577795 27 H 7.731003 7.031775 5.650897 5.082715 5.976689 28 H 5.458612 4.767826 3.552277 2.949703 4.351667 29 C 1.502498 2.524028 3.941170 4.173250 4.687621 30 H 2.162292 3.242907 4.586074 4.629554 5.524208 31 H 2.158740 3.249692 4.559248 4.773831 5.011569 32 H 2.159812 2.678576 4.189517 4.651211 4.923074 33 H 1.092506 2.093913 2.748923 2.482038 3.491546 34 H 2.083826 1.093570 2.231602 3.072223 3.053824 6 7 8 9 10 6 H 0.000000 7 H 1.776846 0.000000 8 H 1.765380 1.771796 0.000000 9 Si 3.865380 3.040634 3.148145 0.000000 10 C 4.617457 3.853048 3.218861 1.895922 0.000000 11 H 5.643697 4.697730 4.240508 2.508427 1.096447 12 H 4.842939 4.461775 3.473785 2.504755 1.096591 13 H 4.323667 3.482519 2.702013 2.526279 1.096164 14 C 5.286605 4.751729 4.840279 1.894216 3.093539 15 H 6.218112 5.488100 5.590184 2.507539 3.285272 16 H 5.437187 4.948295 5.325949 2.515779 4.057320 17 H 5.445648 5.233938 5.003036 2.504609 3.328327 18 C 4.478404 3.020277 3.942739 1.895969 3.099575 19 C 4.988125 3.640743 4.906155 2.881054 4.413078 20 C 5.931478 4.444606 5.903414 4.194876 5.535724 21 C 6.392256 4.711455 6.106513 4.727260 5.667701 22 C 6.011766 4.251813 5.372980 4.209114 4.728637 23 C 5.081417 3.402311 4.254248 2.900425 3.348959 24 H 5.152514 3.562482 3.988480 3.028781 2.821319 25 H 6.687140 4.914143 5.907992 5.055890 5.256508 26 H 7.288155 5.611095 7.064298 5.814324 6.710173 27 H 6.558664 5.209883 6.750896 5.035166 6.511840 28 H 4.988273 3.964737 5.160945 2.996568 4.772920 29 C 4.445129 5.720250 4.867835 5.278363 5.827263 30 H 5.303403 6.499889 5.810925 5.786003 6.485349 31 H 4.549226 6.052756 5.159692 6.090737 6.592411 32 H 4.843947 5.988283 4.879902 5.261479 5.465767 33 H 3.126327 4.313164 4.139456 4.424687 5.573343 34 H 3.456781 4.020788 2.927486 2.989857 3.123679 11 12 13 14 15 11 H 0.000000 12 H 1.766372 0.000000 13 H 1.769917 1.766488 0.000000 14 C 3.317101 3.285980 4.062331 0.000000 15 H 3.134884 3.550825 4.311014 1.096287 0.000000 16 H 4.316609 4.309532 4.940044 1.096512 1.768888 17 H 3.658224 3.147946 4.330303 1.096235 1.773742 18 C 3.302548 4.054795 3.351667 3.090925 3.327642 19 C 4.598636 5.283644 4.732412 3.509069 3.769546 20 C 5.597490 6.491872 5.720450 4.830643 4.940255 21 C 5.604811 6.720417 5.659428 5.641633 5.627042 22 C 4.609941 5.819241 4.576983 5.402761 5.350324 23 C 3.331934 4.433631 3.264801 4.258901 4.290533 24 H 2.739579 3.905403 2.519341 4.528277 4.520873 25 H 5.043227 6.349559 4.952614 6.320300 6.198292 26 H 6.598805 7.775001 6.653886 6.681044 6.619909 27 H 6.588479 7.421955 6.747180 5.432567 5.558666 28 H 5.052356 5.483923 5.235175 3.171820 3.592441 29 C 6.776043 5.239924 6.176983 5.337081 6.323588 30 H 7.357677 5.892873 6.964662 5.499744 6.460391 31 H 7.594467 6.025855 6.800022 6.335331 7.343419 32 H 6.369774 4.716560 5.828113 5.317474 6.203763 33 H 6.542675 5.396330 5.865055 4.710228 5.804451 34 H 4.106164 2.572483 3.485880 3.566370 4.426923 16 17 18 19 20 16 H 0.000000 17 H 1.766115 0.000000 18 C 3.292154 4.048355 0.000000 19 C 3.252624 4.535835 1.408487 0.000000 20 C 4.525141 5.886056 2.447652 1.395166 0.000000 21 C 5.554477 6.697427 2.831444 2.417366 1.396500 22 C 5.586980 6.392412 2.446890 2.782642 2.412712 23 C 4.611772 5.172625 1.406786 2.403060 2.783904 24 H 5.097320 5.302705 2.163556 3.396630 3.871243 25 H 6.591834 7.275965 3.426568 3.869951 3.400105 26 H 6.541633 7.748629 3.918524 3.403700 2.158341 27 H 4.930919 6.470032 3.427794 2.154908 1.087314 28 H 2.610264 4.127085 2.166972 1.088718 2.140666 29 C 5.495321 4.633725 6.913177 7.370350 8.688142 30 H 5.520134 4.723207 7.404869 7.722694 9.045237 31 H 6.468046 5.689119 7.635735 8.082883 9.349096 32 H 5.675085 4.507164 7.032035 7.661806 9.014966 33 H 4.556766 4.424742 5.631617 5.794073 6.996719 34 H 4.160102 3.076618 4.773689 5.613924 6.951601 21 22 23 24 25 21 C 0.000000 22 C 1.395149 0.000000 23 C 2.418242 1.396765 0.000000 24 H 3.394345 2.142653 1.087531 0.000000 25 H 2.156195 1.087327 2.155709 2.460371 0.000000 26 H 1.087081 2.157530 3.404873 4.290443 2.487221 27 H 2.157329 3.399832 3.871200 4.958555 4.301184 28 H 3.394026 3.871134 3.398018 4.310253 4.958458 29 C 9.522052 9.192610 7.954912 7.943204 10.021597 30 H 9.989336 9.765910 8.550819 8.621750 10.652278 31 H 10.150522 9.817924 8.617102 8.585800 10.614243 32 H 9.754949 9.289523 7.980137 7.835329 10.059686 33 H 7.929652 7.826942 6.768255 7.006655 8.732013 34 H 7.535846 6.950559 5.611011 5.419469 7.681735 26 27 28 29 30 26 H 0.000000 27 H 2.487829 0.000000 28 H 4.289371 2.458003 0.000000 29 C 10.554470 9.184956 6.858724 0.000000 30 H 11.014110 9.450660 7.083591 1.098827 0.000000 31 H 11.156774 9.831347 7.598267 1.098727 1.760765 32 H 10.815388 9.604676 7.244022 1.095580 1.774755 33 H 8.894408 7.370041 5.211465 2.211539 2.582720 34 H 8.608470 7.683978 5.425962 2.726415 3.500933 31 32 33 34 31 H 0.000000 32 H 1.774402 0.000000 33 H 2.578998 3.112017 0.000000 34 H 3.490414 2.419351 3.053766 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1863173 0.2932222 0.2865836 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.0907386085 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000068 0.000031 0.000074 Rot= 1.000000 -0.000014 -0.000011 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.940841027 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285705 0.003430390 -0.001266571 2 6 -0.001956210 -0.006071143 0.001858885 3 6 0.000688069 0.006671281 -0.000368918 4 1 -0.000031027 -0.004040990 -0.000238245 5 6 -0.000001870 0.000030067 -0.000003517 6 1 -0.000005342 -0.000007588 0.000003480 7 1 -0.000002405 -0.000002060 0.000002388 8 1 -0.000004894 -0.000005489 0.000004944 9 14 0.000003694 0.000006387 0.000013155 10 6 0.000006207 0.000001808 0.000005843 11 1 0.000002107 0.000003393 -0.000003316 12 1 0.000002063 0.000003817 -0.000005189 13 1 -0.000003187 0.000005543 -0.000000689 14 6 0.000009489 0.000006367 0.000005586 15 1 0.000003446 0.000000645 -0.000005676 16 1 0.000001112 -0.000003800 -0.000003744 17 1 0.000001300 -0.000002685 -0.000003051 18 6 -0.000001571 -0.000003257 0.000003112 19 6 0.000001875 -0.000003668 -0.000002623 20 6 0.000000013 -0.000002751 -0.000000954 21 6 0.000000663 -0.000005411 0.000000078 22 6 -0.000000538 -0.000000462 0.000000049 23 6 0.000001630 -0.000000116 -0.000000108 24 1 -0.000000149 0.000000455 -0.000000576 25 1 0.000000162 -0.000000301 0.000000142 26 1 0.000000313 -0.000004389 0.000000080 27 1 0.000001436 -0.000006675 0.000000310 28 1 0.000001339 -0.000005101 -0.000000458 29 6 0.000005838 -0.000001812 0.000004091 30 1 -0.000000810 0.000001793 -0.000000109 31 1 -0.000004111 0.000002367 0.000000220 32 1 -0.000002362 0.000003651 -0.000000606 33 1 -0.000000134 -0.000001777 0.000001419 34 1 -0.000001848 0.000001509 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006671281 RMS 0.001087679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003151223 RMS 0.000378608 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 7 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.54D-08 DEPred=-3.43D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.82D-03 DXMaxT set to 4.25D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00083 0.00098 0.00174 0.00210 0.00246 Eigenvalues --- 0.00285 0.01137 0.01493 0.01867 0.01995 Eigenvalues --- 0.02092 0.02113 0.02136 0.02143 0.02150 Eigenvalues --- 0.02162 0.02405 0.02814 0.03072 0.03253 Eigenvalues --- 0.03512 0.04524 0.04701 0.05313 0.05404 Eigenvalues --- 0.05472 0.05521 0.05712 0.05776 0.05842 Eigenvalues --- 0.07150 0.07202 0.09969 0.12536 0.13205 Eigenvalues --- 0.13404 0.14851 0.15150 0.15858 0.15982 Eigenvalues --- 0.15991 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16014 0.16025 0.16039 0.16138 0.16158 Eigenvalues --- 0.16297 0.16671 0.16871 0.16966 0.17271 Eigenvalues --- 0.18574 0.19097 0.19823 0.19921 0.20037 Eigenvalues --- 0.21597 0.21998 0.22009 0.23457 0.23913 Eigenvalues --- 0.28407 0.31872 0.33554 0.33838 0.33881 Eigenvalues --- 0.33890 0.34034 0.34055 0.34066 0.34093 Eigenvalues --- 0.34125 0.34137 0.34159 0.34297 0.34376 Eigenvalues --- 0.34536 0.34798 0.34950 0.35117 0.35124 Eigenvalues --- 0.35128 0.35154 0.35599 0.41357 0.41437 Eigenvalues --- 0.44713 0.45543 0.46272 0.46358 0.58602 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.01365934D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46555 -0.50481 0.03926 Iteration 1 RMS(Cart)= 0.00021454 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52774 0.00001 -0.00002 0.00003 0.00001 2.52776 R2 2.83931 -0.00001 -0.00002 0.00000 -0.00002 2.83929 R3 2.06454 0.00000 0.00000 0.00001 0.00001 2.06454 R4 2.85915 -0.00001 0.00001 -0.00004 -0.00003 2.85912 R5 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R6 2.08164 0.00000 0.00000 -0.00001 -0.00001 2.08163 R7 2.91929 -0.00001 -0.00003 -0.00002 -0.00005 2.91924 R8 3.62978 0.00001 0.00004 0.00004 0.00008 3.62986 R9 2.07245 0.00001 0.00002 0.00000 0.00002 2.07247 R10 2.07154 0.00000 0.00000 0.00000 0.00001 2.07155 R11 2.07301 0.00000 0.00000 0.00001 0.00001 2.07302 R12 3.58277 0.00000 -0.00002 0.00000 -0.00001 3.58276 R13 3.57955 0.00000 0.00001 0.00001 0.00002 3.57957 R14 3.58286 0.00000 0.00000 -0.00001 -0.00002 3.58285 R15 2.07198 0.00000 0.00000 0.00000 -0.00001 2.07198 R16 2.07226 0.00000 0.00000 0.00000 0.00001 2.07227 R17 2.07145 0.00000 -0.00001 0.00000 -0.00001 2.07144 R18 2.07168 0.00000 -0.00001 0.00000 -0.00001 2.07167 R19 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 R20 2.07158 0.00000 0.00001 0.00000 0.00001 2.07160 R21 2.66165 0.00000 0.00000 0.00000 0.00000 2.66166 R22 2.65844 0.00000 -0.00001 0.00000 0.00000 2.65844 R23 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R24 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R25 2.63900 0.00000 0.00000 0.00000 0.00000 2.63901 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63645 0.00000 0.00000 0.00000 0.00000 2.63645 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05514 R32 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 R33 2.07629 0.00000 -0.00001 0.00000 0.00000 2.07629 R34 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 A1 2.18728 0.00001 0.00002 0.00003 0.00005 2.18733 A2 2.07096 -0.00001 -0.00005 0.00000 -0.00004 2.07092 A3 2.02481 0.00000 0.00003 -0.00004 -0.00001 2.02480 A4 2.18492 0.00004 -0.00005 0.00001 -0.00004 2.18488 A5 2.05320 0.00015 0.00000 0.00001 0.00002 2.05321 A6 2.03956 -0.00004 0.00005 -0.00002 0.00002 2.03958 A7 1.88557 0.00002 0.00001 -0.00001 0.00000 1.88557 A8 1.94620 -0.00033 0.00008 0.00003 0.00011 1.94631 A9 1.94510 0.00038 -0.00001 -0.00003 -0.00004 1.94505 A10 1.90309 -0.00108 0.00000 0.00002 0.00002 1.90311 A11 1.81406 0.00111 -0.00001 0.00002 0.00001 1.81408 A12 1.96317 -0.00005 -0.00007 -0.00003 -0.00010 1.96307 A13 1.93258 0.00001 0.00005 0.00001 0.00006 1.93264 A14 1.94683 0.00000 0.00001 -0.00002 -0.00002 1.94681 A15 1.94083 0.00001 0.00003 0.00005 0.00008 1.94090 A16 1.88922 0.00000 -0.00004 0.00000 -0.00005 1.88918 A17 1.87053 -0.00001 -0.00004 -0.00001 -0.00005 1.87047 A18 1.88102 0.00000 -0.00001 -0.00002 -0.00002 1.88099 A19 1.92982 0.00000 0.00001 -0.00003 -0.00002 1.92980 A20 1.90182 0.00000 -0.00007 -0.00003 -0.00010 1.90172 A21 1.90132 0.00000 0.00002 0.00003 0.00005 1.90138 A22 1.90963 0.00000 -0.00003 -0.00001 -0.00004 1.90959 A23 1.91384 0.00000 0.00003 0.00001 0.00004 1.91389 A24 1.90721 0.00000 0.00003 0.00002 0.00006 1.90727 A25 1.93875 0.00000 0.00001 0.00000 0.00001 1.93875 A26 1.93387 -0.00001 -0.00008 -0.00002 -0.00011 1.93377 A27 1.96229 0.00001 0.00006 0.00003 0.00009 1.96238 A28 1.87285 0.00000 0.00000 0.00000 0.00000 1.87285 A29 1.87885 0.00000 0.00002 0.00000 0.00002 1.87887 A30 1.87338 0.00000 -0.00001 0.00000 -0.00001 1.87337 A31 1.93976 0.00001 0.00007 0.00005 0.00012 1.93988 A32 1.95026 0.00000 -0.00001 0.00000 0.00000 1.95025 A33 1.93602 -0.00001 -0.00007 -0.00005 -0.00011 1.93591 A34 1.87703 0.00000 0.00002 0.00001 0.00004 1.87706 A35 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A36 1.87282 0.00000 -0.00003 -0.00001 -0.00004 1.87278 A37 2.10556 0.00000 -0.00002 0.00000 -0.00002 2.10554 A38 2.13193 0.00000 0.00002 -0.00001 0.00001 2.13194 A39 2.04564 0.00000 0.00001 0.00000 0.00001 2.04565 A40 2.12272 0.00000 0.00000 0.00000 -0.00001 2.12271 A41 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A42 2.06863 0.00000 0.00001 0.00000 0.00001 2.06864 A43 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A44 2.09360 0.00000 0.00001 0.00000 0.00001 2.09361 A45 2.09560 0.00000 -0.00001 0.00000 -0.00001 2.09559 A46 2.08736 0.00000 0.00000 0.00000 0.00000 2.08736 A47 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A49 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A50 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12174 0.00000 0.00000 0.00000 0.00000 2.12174 A53 2.09035 0.00000 -0.00001 0.00000 0.00000 2.09035 A54 2.07109 0.00000 0.00001 0.00000 0.00001 2.07109 A55 1.94618 0.00000 0.00000 0.00000 -0.00001 1.94617 A56 1.94129 0.00000 0.00001 0.00001 0.00001 1.94131 A57 1.94617 0.00000 0.00000 0.00001 0.00001 1.94618 A58 1.85872 0.00000 0.00000 -0.00001 0.00000 1.85872 A59 1.88409 0.00000 -0.00001 -0.00001 -0.00002 1.88407 A60 1.88367 0.00000 0.00000 0.00000 0.00000 1.88366 D1 3.07861 0.00080 0.00004 -0.00002 0.00002 3.07863 D2 0.05353 -0.00080 0.00002 0.00000 0.00002 0.05355 D3 -0.08118 0.00080 0.00005 -0.00004 0.00001 -0.08116 D4 -3.10625 -0.00080 0.00004 -0.00002 0.00002 -3.10624 D5 2.08864 0.00000 0.00001 -0.00006 -0.00006 2.08858 D6 -2.12252 0.00000 0.00001 -0.00007 -0.00006 -2.12258 D7 -0.01890 0.00000 0.00002 -0.00006 -0.00004 -0.01894 D8 -1.03519 0.00000 -0.00001 -0.00004 -0.00005 -1.03525 D9 1.03683 0.00000 0.00000 -0.00005 -0.00005 1.03678 D10 3.14046 0.00000 0.00000 -0.00004 -0.00004 3.14042 D11 0.52359 -0.00315 0.00000 0.00000 0.00000 0.52360 D12 -1.56742 -0.00163 -0.00005 -0.00004 -0.00009 -1.56750 D13 2.50598 -0.00161 -0.00001 0.00000 -0.00001 2.50597 D14 -2.73369 -0.00156 0.00001 -0.00001 0.00000 -2.73370 D15 1.45848 -0.00004 -0.00004 -0.00005 -0.00009 1.45839 D16 -0.75131 -0.00002 0.00000 -0.00001 -0.00001 -0.75132 D17 1.03881 -0.00036 -0.00015 0.00017 0.00002 1.03883 D18 -3.13921 -0.00036 -0.00017 0.00015 -0.00001 -3.13922 D19 -1.03883 -0.00036 -0.00015 0.00015 0.00000 -1.03883 D20 -1.04183 0.00051 -0.00021 0.00015 -0.00006 -1.04188 D21 1.06335 0.00051 -0.00023 0.00014 -0.00009 1.06326 D22 -3.11946 0.00051 -0.00021 0.00013 -0.00008 -3.11954 D23 -3.04450 -0.00015 -0.00016 0.00013 -0.00003 -3.04453 D24 -0.93933 -0.00015 -0.00017 0.00011 -0.00006 -0.93939 D25 1.16105 -0.00015 -0.00016 0.00011 -0.00005 1.16100 D26 1.11854 -0.00033 0.00006 -0.00001 0.00005 1.11859 D27 -0.98092 -0.00033 0.00014 0.00004 0.00017 -0.98075 D28 -3.06031 -0.00033 0.00012 0.00000 0.00013 -3.06018 D29 -3.13802 0.00049 0.00006 -0.00003 0.00004 -3.13798 D30 1.04571 0.00049 0.00014 0.00002 0.00016 1.04587 D31 -1.03367 0.00049 0.00012 -0.00001 0.00011 -1.03356 D32 -1.08194 -0.00016 0.00002 -0.00001 0.00002 -1.08192 D33 3.10179 -0.00016 0.00009 0.00004 0.00014 3.10193 D34 1.02240 -0.00016 0.00008 0.00001 0.00009 1.02249 D35 3.12031 0.00000 0.00020 0.00011 0.00031 3.12063 D36 -1.08283 0.00000 0.00015 0.00010 0.00025 -1.08258 D37 1.01353 0.00000 0.00013 0.00009 0.00022 1.01375 D38 -1.06810 0.00000 0.00011 0.00005 0.00016 -1.06794 D39 1.01195 0.00000 0.00005 0.00004 0.00009 1.01204 D40 3.10830 0.00000 0.00003 0.00004 0.00007 3.10837 D41 1.02346 0.00000 0.00015 0.00008 0.00023 1.02369 D42 3.10350 0.00000 0.00010 0.00007 0.00017 3.10367 D43 -1.08333 0.00000 0.00007 0.00007 0.00014 -1.08319 D44 3.11210 0.00000 -0.00007 0.00009 0.00002 3.11212 D45 -1.07418 0.00000 0.00001 0.00014 0.00015 -1.07404 D46 1.01483 0.00000 -0.00008 0.00009 0.00001 1.01484 D47 1.00025 0.00000 -0.00002 0.00015 0.00013 1.00037 D48 3.09715 0.00000 0.00005 0.00020 0.00025 3.09740 D49 -1.09702 0.00000 -0.00003 0.00015 0.00012 -1.09690 D50 -1.09537 0.00000 -0.00006 0.00013 0.00006 -1.09531 D51 1.00153 0.00000 0.00001 0.00017 0.00019 1.00172 D52 3.09054 0.00000 -0.00008 0.00013 0.00005 3.09060 D53 1.22099 0.00000 -0.00017 0.00011 -0.00006 1.22093 D54 -1.90950 0.00000 -0.00026 0.00010 -0.00016 -1.90966 D55 -2.94806 0.00000 -0.00013 0.00010 -0.00002 -2.94809 D56 0.20463 0.00000 -0.00021 0.00009 -0.00012 0.20451 D57 -0.85503 0.00000 -0.00012 0.00011 -0.00001 -0.85504 D58 2.29767 0.00000 -0.00021 0.00010 -0.00011 2.29756 D59 -3.13009 0.00000 -0.00002 -0.00009 -0.00011 -3.13021 D60 0.01503 0.00000 -0.00010 -0.00001 -0.00010 0.01493 D61 0.00093 0.00000 0.00006 -0.00008 -0.00002 0.00091 D62 -3.13713 0.00000 -0.00002 0.00001 -0.00001 -3.13714 D63 3.13073 0.00000 0.00004 0.00008 0.00012 3.13084 D64 -0.01347 0.00000 0.00010 0.00001 0.00011 -0.01336 D65 -0.00013 0.00000 -0.00004 0.00006 0.00002 -0.00010 D66 3.13886 0.00000 0.00002 -0.00001 0.00001 3.13887 D67 -0.00111 0.00000 -0.00006 0.00007 0.00001 -0.00110 D68 -3.14013 0.00000 -0.00004 0.00005 0.00001 -3.14012 D69 3.13699 0.00000 0.00001 -0.00001 0.00000 3.13699 D70 -0.00202 0.00000 0.00003 -0.00003 0.00000 -0.00202 D71 0.00046 0.00000 0.00004 -0.00005 0.00000 0.00046 D72 -3.13982 0.00000 0.00002 -0.00001 0.00002 -3.13980 D73 3.13947 0.00000 0.00003 -0.00003 0.00000 3.13947 D74 -0.00081 0.00000 0.00001 0.00001 0.00002 -0.00079 D75 0.00033 0.00000 -0.00003 0.00003 0.00001 0.00033 D76 -3.13989 0.00000 -0.00003 0.00005 0.00001 -3.13988 D77 3.14061 0.00000 -0.00001 -0.00001 -0.00002 3.14059 D78 0.00039 0.00000 -0.00001 0.00001 -0.00001 0.00038 D79 -0.00049 0.00000 0.00003 -0.00004 -0.00002 -0.00051 D80 -3.13951 0.00000 -0.00003 0.00003 -0.00001 -3.13951 D81 3.13973 0.00000 0.00003 -0.00006 -0.00002 3.13970 D82 0.00071 0.00000 -0.00003 0.00001 -0.00001 0.00070 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.689484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3376 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,3) 1.513 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0936 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1016 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5448 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9208 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.097 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8959 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8942 -DE/DX = 0.0 ! ! R14 R(9,18) 1.896 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4068 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.3218 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.6575 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0131 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.1868 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.6395 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.858 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0352 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.5093 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.4458 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 109.0391 -DE/DX = -0.0011 ! ! A11 A(4,3,9) 103.9381 -DE/DX = 0.0011 ! ! A12 A(5,3,9) 112.4812 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.7286 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5451 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2011 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.2446 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1733 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7743 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5703 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9661 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9379 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4139 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6551 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2752 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.082 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8029 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.431 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3065 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6502 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3368 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.14 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7415 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9258 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5456 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.996 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3046 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6399 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1508 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2064 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6229 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.853 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5237 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9764 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9544 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0691 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5967 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1825 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2207 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0307 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0757 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8936 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5669 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7685 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6645 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5077 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.2278 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5073 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.497 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9504 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9262 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 176.3913 -DE/DX = 0.0008 ! ! D2 D(29,1,2,34) 3.0671 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) -4.651 -DE/DX = 0.0008 ! ! D4 D(33,1,2,34) -177.9752 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 119.67 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.6117 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.0828 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.3122 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.406 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9349 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.9998 -DE/DX = -0.0032 ! ! D12 D(1,2,3,5) -89.8065 -DE/DX = -0.0016 ! ! D13 D(1,2,3,9) 143.582 -DE/DX = -0.0016 ! ! D14 D(34,2,3,4) -156.6292 -DE/DX = -0.0016 ! ! D15 D(34,2,3,5) 83.5646 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -43.0469 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.5192 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) -179.8634 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -59.5204 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -59.6923 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 60.9252 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) -178.7318 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -174.4372 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -53.8197 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 66.5233 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 64.0875 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -56.2025 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -175.3426 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -179.7951 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 59.9149 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -59.2252 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -61.9904 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 177.7195 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 58.5794 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 178.7808 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.0415 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.0708 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.1975 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.9803 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.0925 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.6397 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.8175 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.0703 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.3102 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.5462 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.1455 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.31 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.4537 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.8547 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.7602 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.3835 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.0751 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 69.9576 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -109.4063 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -168.9115 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 11.7246 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -48.9895 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 131.6466 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3411 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8611 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0533 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7444 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.3774 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7719 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0072 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8435 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0638 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9159 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7365 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1156 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0265 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8984 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8784 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0465 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0187 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9026 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9436 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0223 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0283 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8806 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8931 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00606942 RMS(Int)= 0.00512257 Iteration 2 RMS(Cart)= 0.00013985 RMS(Int)= 0.00512241 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00512241 Iteration 1 RMS(Cart)= 0.00369602 RMS(Int)= 0.00310588 Iteration 2 RMS(Cart)= 0.00224857 RMS(Int)= 0.00345657 Iteration 3 RMS(Cart)= 0.00136642 RMS(Int)= 0.00394795 Iteration 4 RMS(Cart)= 0.00082968 RMS(Int)= 0.00431476 Iteration 5 RMS(Cart)= 0.00050351 RMS(Int)= 0.00455612 Iteration 6 RMS(Cart)= 0.00030546 RMS(Int)= 0.00470828 Iteration 7 RMS(Cart)= 0.00018528 RMS(Int)= 0.00480246 Iteration 8 RMS(Cart)= 0.00011236 RMS(Int)= 0.00486023 Iteration 9 RMS(Cart)= 0.00006814 RMS(Int)= 0.00489549 Iteration 10 RMS(Cart)= 0.00004132 RMS(Int)= 0.00491695 Iteration 11 RMS(Cart)= 0.00002505 RMS(Int)= 0.00493000 Iteration 12 RMS(Cart)= 0.00001519 RMS(Int)= 0.00493792 Iteration 13 RMS(Cart)= 0.00000921 RMS(Int)= 0.00494272 Iteration 14 RMS(Cart)= 0.00000559 RMS(Int)= 0.00494564 Iteration 15 RMS(Cart)= 0.00000339 RMS(Int)= 0.00494741 Iteration 16 RMS(Cart)= 0.00000205 RMS(Int)= 0.00494848 Iteration 17 RMS(Cart)= 0.00000125 RMS(Int)= 0.00494913 Iteration 18 RMS(Cart)= 0.00000075 RMS(Int)= 0.00494952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025975 -0.268312 0.007902 2 6 0 0.003244 0.238151 1.245790 3 6 0 1.138166 0.150144 2.242465 4 1 0 2.086091 0.216205 1.685116 5 6 0 1.081046 -1.151417 3.072573 6 1 0 1.147789 -2.030859 2.420733 7 1 0 1.899254 -1.200886 3.800437 8 1 0 0.136394 -1.228647 3.624913 9 14 0 1.204548 1.723376 3.342540 10 6 0 -0.356083 1.855440 4.410941 11 1 0 -0.317373 2.739704 5.058064 12 1 0 -1.250616 1.949201 3.783610 13 1 0 -0.498370 0.979062 5.053814 14 6 0 1.335075 3.249039 2.227461 15 1 0 1.345423 4.171769 2.819321 16 1 0 2.250022 3.233501 1.623333 17 1 0 0.487465 3.300830 1.534193 18 6 0 2.734987 1.630361 4.457784 19 6 0 4.027981 1.760412 3.914557 20 6 0 5.168636 1.681869 4.714070 21 6 0 5.043901 1.470801 6.088883 22 6 0 3.774902 1.339190 6.653473 23 6 0 2.638550 1.418250 5.845138 24 1 0 1.660291 1.314539 6.308796 25 1 0 3.668684 1.176244 7.723262 26 1 0 5.930360 1.410710 6.715241 27 1 0 6.153821 1.787486 4.266288 28 1 0 4.152493 1.929866 2.846339 29 6 0 -1.132116 -0.275219 -0.949306 30 1 0 -0.897685 0.278170 -1.869264 31 1 0 -1.387630 -1.298536 -1.257276 32 1 0 -2.025238 0.175414 -0.502482 33 1 0 0.957040 -0.702994 -0.363350 34 1 0 -0.953154 0.617768 1.616055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337680 0.000000 3 C 2.530879 1.512996 0.000000 4 H 2.700349 2.128789 1.101619 0.000000 5 C 3.359354 2.535684 1.544799 2.192155 0.000000 6 H 3.191676 2.799800 2.188297 2.543785 1.096708 7 H 4.331534 3.491690 2.198138 2.552966 1.096219 8 H 3.743956 2.798116 2.194487 3.106723 1.097001 9 Si 4.059022 2.836439 1.920841 2.407433 2.890081 10 C 4.903370 3.572523 3.137372 4.010166 3.591345 11 H 5.888139 4.570995 4.092922 4.849893 4.586783 12 H 4.561032 3.307626 3.364226 4.305876 3.944116 13 H 5.224184 3.911727 3.356939 4.313875 3.310410 14 C 4.360268 3.435535 3.105181 3.171158 4.488069 15 H 5.418425 4.444187 4.068069 4.181087 5.335760 16 H 4.451819 3.763333 3.335662 3.022377 4.763855 17 H 3.909132 3.114105 3.294220 3.477541 4.747784 18 C 5.544831 4.440448 3.106206 3.179401 3.520315 19 C 5.949262 5.063409 3.706735 3.335553 4.227542 20 C 7.238659 6.387062 4.969879 4.563421 5.237405 21 C 8.073563 7.098113 5.638602 5.451221 5.628354 22 C 7.797571 6.684364 5.274769 5.366353 5.126677 23 C 6.613876 5.430605 4.103473 4.365307 4.088535 24 H 6.699079 5.434928 4.261863 4.771379 4.109696 25 H 8.653487 7.501541 6.123359 6.315495 5.808853 26 H 9.092264 8.149877 6.675318 6.442623 6.584023 27 H 7.740197 7.025201 5.650977 5.067326 5.982905 28 H 5.469631 4.758143 3.552216 2.924908 4.356521 29 C 1.502487 2.524091 3.939863 4.187903 4.673470 30 H 2.162300 3.242967 4.589924 4.641161 5.511883 31 H 2.158777 3.249811 4.552637 4.797797 4.986341 32 H 2.159828 2.678643 4.188377 4.657282 4.918384 33 H 1.092547 2.093994 2.747894 2.513145 3.467279 34 H 2.080862 1.093573 2.232641 3.066437 3.064218 6 7 8 9 10 6 H 0.000000 7 H 1.776834 0.000000 8 H 1.765365 1.771794 0.000000 9 Si 3.866165 3.040327 3.152004 0.000000 10 C 4.617995 3.847127 3.220554 1.895915 0.000000 11 H 5.644510 4.692900 4.243541 2.508424 1.096444 12 H 4.842588 4.454774 3.470980 2.504669 1.096596 13 H 4.324648 3.474439 2.705303 2.526339 1.096161 14 C 5.286753 4.753355 4.841424 1.894225 3.093497 15 H 6.218563 5.489511 5.592425 2.507635 3.285386 16 H 5.437302 4.952434 5.327712 2.515784 4.057290 17 H 5.445079 5.233971 5.001052 2.504533 3.328123 18 C 4.480325 3.024320 3.952251 1.895960 3.099608 19 C 4.990065 3.648806 4.915569 2.881033 4.413100 20 C 5.933882 4.453521 5.914459 4.194855 5.535751 21 C 6.395048 4.718442 6.118970 4.727243 5.667739 22 C 6.014569 4.255567 5.385601 4.209108 4.728689 23 C 5.083824 3.404002 4.265706 2.900424 3.349013 24 H 5.154743 3.560383 3.999161 3.028782 2.821381 25 H 6.690085 4.916318 5.920898 5.055892 5.256570 26 H 7.291103 5.618392 7.077173 5.814307 6.710212 27 H 6.560960 5.220030 6.761497 5.035149 6.511866 28 H 4.989662 3.973536 5.168311 2.996537 4.772922 29 C 4.431410 5.710176 4.841655 5.279614 5.820153 30 H 5.283905 6.492764 5.790147 5.802664 6.497853 31 H 4.526853 6.032711 5.115007 6.083555 6.568130 32 H 4.845712 5.984225 4.866151 5.254702 5.454383 33 H 3.090425 4.297997 4.105607 4.436457 5.573485 34 H 3.475154 4.026818 2.938005 2.976373 3.114437 11 12 13 14 15 11 H 0.000000 12 H 1.766372 0.000000 13 H 1.769927 1.766482 0.000000 14 C 3.316975 3.285876 4.062338 0.000000 15 H 3.134911 3.550926 4.311138 1.096283 0.000000 16 H 4.316564 4.309372 4.940076 1.096512 1.768907 17 H 3.657908 3.147650 4.330151 1.096241 1.773747 18 C 3.302708 4.054775 3.351722 3.090989 3.327793 19 C 4.598774 5.283595 4.732470 3.509137 3.769655 20 C 5.597646 6.491842 5.720518 4.830676 4.940307 21 C 5.604994 6.720423 5.659501 5.641640 5.627078 22 C 4.610150 5.819283 4.577057 5.402764 5.350382 23 C 3.332148 4.433669 3.264866 4.258923 4.290642 24 H 2.739814 3.905475 2.519394 4.528283 4.520988 25 H 5.043445 6.349632 4.952694 6.320288 6.198334 26 H 6.598987 7.775014 6.653964 6.681038 6.619916 27 H 6.588624 7.421914 6.747251 5.432611 5.558705 28 H 5.052451 5.483834 5.235218 3.171919 3.592562 29 C 6.770676 5.230925 6.165411 5.347829 6.333755 30 H 7.374537 5.905243 6.969915 5.531224 6.494188 31 H 7.572077 5.998091 6.768167 6.343260 7.349316 32 H 6.357048 4.702865 5.818040 5.309563 6.194076 33 H 6.547368 5.394920 5.856039 4.740651 5.834685 34 H 4.093197 2.561151 3.486481 3.540254 4.400253 16 17 18 19 20 16 H 0.000000 17 H 1.766094 0.000000 18 C 3.292319 4.048358 0.000000 19 C 3.252820 4.535887 1.408489 0.000000 20 C 4.525320 5.886086 2.447648 1.395164 0.000000 21 C 5.554639 6.697411 2.831435 2.417367 1.396503 22 C 5.587126 6.392362 2.446886 2.782650 2.412718 23 C 4.611911 5.172573 1.406784 2.403068 2.783908 24 H 5.097427 5.302612 2.163552 3.396636 3.871248 25 H 6.591968 7.275891 3.426566 3.869959 3.400110 26 H 6.541787 7.748607 3.918516 3.403699 2.158341 27 H 4.931107 6.470095 3.427795 2.154911 1.087314 28 H 2.610480 4.127190 2.166975 1.088718 2.140670 29 C 5.510757 4.645314 6.915370 7.377503 8.695027 30 H 5.553402 4.758008 7.419991 7.740272 9.061507 31 H 6.486122 5.697583 7.631272 8.089120 9.355448 32 H 5.669994 4.497771 7.027151 7.659237 9.012970 33 H 4.595074 4.455534 5.643490 5.813737 7.014649 34 H 4.135511 3.046458 4.764783 5.603611 6.943077 21 22 23 24 25 21 C 0.000000 22 C 1.395150 0.000000 23 C 2.418240 1.396764 0.000000 24 H 3.394347 2.142659 1.087532 0.000000 25 H 2.156196 1.087328 2.155711 2.460382 0.000000 26 H 1.087081 2.157529 3.404871 4.290447 2.487219 27 H 2.157328 3.399835 3.871205 4.958561 4.301185 28 H 3.394030 3.871142 3.398024 4.310256 4.958467 29 C 9.525118 9.191702 7.953001 7.937563 10.018376 30 H 10.002845 9.777314 8.562519 8.631220 10.661839 31 H 10.148885 9.807613 8.604379 8.565245 10.599099 32 H 9.751761 9.284593 7.974198 7.827786 10.054117 33 H 7.940978 7.832411 6.772922 7.005892 8.733718 34 H 7.529843 6.946261 5.605913 5.416401 7.679275 26 27 28 29 30 26 H 0.000000 27 H 2.487823 0.000000 28 H 4.289375 2.458015 0.000000 29 C 10.557755 9.194675 6.869964 0.000000 30 H 11.027174 9.468197 7.104175 1.098873 0.000000 31 H 11.155896 9.844124 7.612831 1.098776 1.760846 32 H 10.812632 9.604006 7.242725 1.095623 1.774832 33 H 8.905509 7.392061 5.238795 2.211540 2.582724 34 H 8.603094 7.674703 5.413209 2.722229 3.502264 31 32 33 34 31 H 0.000000 32 H 1.774482 0.000000 33 H 2.579002 3.112064 0.000000 34 H 3.480951 2.415210 3.051442 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1883497 0.2931184 0.2865138 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.2154313350 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002806 0.002591 -0.001845 Rot= 1.000000 -0.000221 0.000069 -0.000097 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939942065 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001698486 0.003677310 -0.001751571 2 6 -0.003567375 -0.009883769 0.002550668 3 6 0.000460309 0.011744933 0.000663340 4 1 0.000364486 -0.007533173 -0.000311607 5 6 0.001178269 0.000314246 -0.001740694 6 1 -0.000022539 -0.000172002 0.000062130 7 1 0.000012060 0.000027462 -0.000064856 8 1 0.000016833 0.000356351 -0.000247780 9 14 -0.000716916 -0.000243318 0.001012130 10 6 0.000055521 0.000290893 0.000144752 11 1 -0.000096806 0.000005783 0.000056245 12 1 0.000005931 0.000005567 0.000001358 13 1 0.000023092 -0.000010567 -0.000007353 14 6 0.000039449 -0.000097092 -0.000123627 15 1 0.000018865 -0.000042628 0.000020967 16 1 0.000015899 0.000048652 -0.000025926 17 1 0.000008329 0.000011812 0.000008597 18 6 0.000019950 0.000081161 -0.000014575 19 6 0.000001401 -0.000016379 0.000050033 20 6 0.000017003 -0.000015151 -0.000006006 21 6 0.000005874 -0.000001426 -0.000004075 22 6 -0.000002345 -0.000011002 -0.000005569 23 6 0.000015934 -0.000009409 0.000007962 24 1 -0.000004206 0.000012094 0.000000325 25 1 0.000001200 -0.000001249 0.000002421 26 1 0.000001822 -0.000002256 -0.000000286 27 1 0.000004998 -0.000007279 0.000001464 28 1 0.000022501 0.000013252 -0.000008148 29 6 0.000063424 0.000261653 -0.000105857 30 1 -0.000055494 -0.000032956 -0.000009287 31 1 0.000078349 0.000015998 0.000054481 32 1 0.000024225 -0.000003204 -0.000000923 33 1 0.000043030 0.000125965 -0.000081945 34 1 0.000268439 0.001089728 -0.000126789 ------------------------------------------------------------------- Cartesian Forces: Max 0.011744933 RMS 0.001825413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004954707 RMS 0.000650736 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 8 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00083 0.00098 0.00174 0.00210 0.00246 Eigenvalues --- 0.00285 0.01139 0.01493 0.01867 0.01995 Eigenvalues --- 0.02092 0.02113 0.02136 0.02143 0.02150 Eigenvalues --- 0.02161 0.02405 0.02828 0.03069 0.03242 Eigenvalues --- 0.03489 0.04568 0.04700 0.05309 0.05407 Eigenvalues --- 0.05472 0.05520 0.05713 0.05777 0.05843 Eigenvalues --- 0.07150 0.07202 0.09966 0.12529 0.13204 Eigenvalues --- 0.13406 0.14855 0.15153 0.15857 0.15970 Eigenvalues --- 0.15983 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16013 0.16023 0.16033 0.16136 0.16144 Eigenvalues --- 0.16296 0.16668 0.16881 0.16943 0.17282 Eigenvalues --- 0.18566 0.19094 0.19823 0.19920 0.20037 Eigenvalues --- 0.21600 0.21998 0.22009 0.23457 0.23913 Eigenvalues --- 0.28403 0.31872 0.33554 0.33838 0.33881 Eigenvalues --- 0.33890 0.34034 0.34055 0.34065 0.34093 Eigenvalues --- 0.34125 0.34137 0.34159 0.34297 0.34376 Eigenvalues --- 0.34536 0.34798 0.34950 0.35117 0.35124 Eigenvalues --- 0.35128 0.35154 0.35598 0.41357 0.41437 Eigenvalues --- 0.44713 0.45543 0.46272 0.46358 0.58603 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.60021717D-04 EMin= 8.27978477D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02321311 RMS(Int)= 0.00041545 Iteration 2 RMS(Cart)= 0.00051301 RMS(Int)= 0.00005546 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00005546 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52785 0.00026 0.00000 0.00002 0.00002 2.52786 R2 2.83929 -0.00005 0.00000 -0.00040 -0.00040 2.83889 R3 2.06462 0.00002 0.00000 0.00023 0.00023 2.06485 R4 2.85915 0.00046 0.00000 0.00289 0.00289 2.86204 R5 2.06655 0.00010 0.00000 -0.00001 -0.00001 2.06655 R6 2.08176 0.00002 0.00000 -0.00020 -0.00020 2.08156 R7 2.91925 -0.00156 0.00000 -0.00057 -0.00057 2.91868 R8 3.62986 0.00064 0.00000 -0.00021 -0.00021 3.62965 R9 2.07248 0.00010 0.00000 0.00023 0.00023 2.07271 R10 2.07155 -0.00003 0.00000 0.00025 0.00025 2.07181 R11 2.07303 -0.00017 0.00000 0.00003 0.00003 2.07307 R12 3.58276 0.00015 0.00000 -0.00020 -0.00020 3.58256 R13 3.57957 0.00001 0.00000 0.00071 0.00071 3.58028 R14 3.58285 0.00007 0.00000 -0.00049 -0.00049 3.58236 R15 2.07198 0.00003 0.00000 -0.00008 -0.00008 2.07190 R16 2.07227 -0.00001 0.00000 0.00012 0.00012 2.07239 R17 2.07144 0.00001 0.00000 -0.00010 -0.00010 2.07135 R18 2.07167 -0.00002 0.00000 -0.00002 -0.00002 2.07165 R19 2.07211 0.00002 0.00000 -0.00008 -0.00008 2.07203 R20 2.07160 -0.00001 0.00000 0.00026 0.00026 2.07186 R21 2.66166 0.00003 0.00000 0.00001 0.00001 2.66167 R22 2.65844 0.00001 0.00000 -0.00002 -0.00002 2.65842 R23 2.63648 0.00001 0.00000 -0.00002 -0.00002 2.63646 R24 2.05738 0.00001 0.00000 0.00002 0.00002 2.05740 R25 2.63901 -0.00001 0.00000 0.00005 0.00005 2.63906 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63645 0.00000 0.00000 -0.00001 -0.00001 2.63644 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63950 0.00001 0.00000 -0.00002 -0.00002 2.63949 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05514 R32 2.07657 -0.00002 0.00000 -0.00007 -0.00007 2.07650 R33 2.07639 -0.00005 0.00000 -0.00006 -0.00006 2.07633 R34 2.07043 -0.00002 0.00000 -0.00007 -0.00007 2.07036 A1 2.18731 0.00000 0.00000 0.00105 0.00105 2.18837 A2 2.07096 0.00003 0.00000 -0.00021 -0.00022 2.07075 A3 2.02478 -0.00003 0.00000 -0.00086 -0.00086 2.02392 A4 2.18319 0.00011 0.00000 -0.00118 -0.00135 2.18185 A5 2.04836 0.00042 0.00000 0.00257 0.00240 2.05076 A6 2.04112 -0.00021 0.00000 0.00321 0.00305 2.04417 A7 1.88461 0.00035 0.00000 0.00171 0.00114 1.88575 A8 1.95547 -0.00087 0.00000 -0.00727 -0.00734 1.94813 A9 1.93430 0.00095 0.00000 0.01208 0.01200 1.94630 A10 1.93287 -0.00260 0.00000 -0.03053 -0.03054 1.90233 A11 1.78329 0.00236 0.00000 0.02935 0.02926 1.81255 A12 1.96449 0.00005 0.00000 -0.00272 -0.00261 1.96188 A13 1.93264 0.00033 0.00000 0.00100 0.00100 1.93363 A14 1.94681 0.00000 0.00000 -0.00049 -0.00049 1.94631 A15 1.94090 -0.00062 0.00000 0.00097 0.00097 1.94187 A16 1.88918 -0.00008 0.00000 -0.00049 -0.00049 1.88869 A17 1.87047 0.00012 0.00000 -0.00103 -0.00103 1.86944 A18 1.88099 0.00027 0.00000 -0.00003 -0.00003 1.88096 A19 1.92980 0.00029 0.00000 -0.00023 -0.00023 1.92957 A20 1.90172 -0.00020 0.00000 -0.00128 -0.00128 1.90044 A21 1.90138 -0.00003 0.00000 0.00089 0.00089 1.90227 A22 1.90959 -0.00002 0.00000 -0.00091 -0.00091 1.90868 A23 1.91389 -0.00011 0.00000 0.00033 0.00033 1.91421 A24 1.90727 0.00007 0.00000 0.00121 0.00121 1.90848 A25 1.93875 0.00017 0.00000 0.00025 0.00025 1.93900 A26 1.93377 -0.00002 0.00000 -0.00071 -0.00071 1.93306 A27 1.96238 -0.00007 0.00000 0.00061 0.00061 1.96299 A28 1.87285 -0.00006 0.00000 -0.00016 -0.00016 1.87269 A29 1.87887 -0.00005 0.00000 0.00041 0.00041 1.87928 A30 1.87337 0.00002 0.00000 -0.00042 -0.00042 1.87295 A31 1.93988 -0.00008 0.00000 0.00131 0.00131 1.94119 A32 1.95025 0.00009 0.00000 0.00020 0.00020 1.95045 A33 1.93591 0.00001 0.00000 -0.00105 -0.00105 1.93486 A34 1.87706 -0.00001 0.00000 0.00046 0.00045 1.87752 A35 1.88489 0.00002 0.00000 -0.00072 -0.00071 1.88418 A36 1.87278 -0.00003 0.00000 -0.00024 -0.00024 1.87254 A37 2.10554 0.00006 0.00000 0.00005 0.00005 2.10560 A38 2.13194 -0.00002 0.00000 -0.00018 -0.00018 2.13176 A39 2.04565 -0.00004 0.00000 0.00014 0.00014 2.04579 A40 2.12271 0.00002 0.00000 -0.00011 -0.00011 2.12260 A41 2.09183 0.00001 0.00000 0.00002 0.00002 2.09185 A42 2.06864 -0.00003 0.00000 0.00009 0.00009 2.06873 A43 2.09398 0.00000 0.00000 0.00001 0.00001 2.09399 A44 2.09361 0.00001 0.00000 0.00008 0.00008 2.09368 A45 2.09559 0.00000 0.00000 -0.00008 -0.00008 2.09551 A46 2.08736 0.00000 0.00000 0.00006 0.00006 2.08742 A47 2.09758 0.00000 0.00000 -0.00006 -0.00006 2.09752 A48 2.09825 0.00000 0.00000 -0.00001 -0.00001 2.09824 A49 2.09493 0.00001 0.00000 -0.00004 -0.00004 2.09489 A50 2.09572 -0.00001 0.00000 0.00002 0.00002 2.09574 A51 2.09254 0.00000 0.00000 0.00002 0.00002 2.09256 A52 2.12174 0.00001 0.00000 -0.00005 -0.00005 2.12169 A53 2.09035 -0.00001 0.00000 0.00004 0.00004 2.09039 A54 2.07109 0.00000 0.00000 0.00001 0.00001 2.07111 A55 1.94615 0.00012 0.00000 -0.00025 -0.00025 1.94591 A56 1.94130 -0.00015 0.00000 -0.00012 -0.00012 1.94119 A57 1.94616 -0.00001 0.00000 0.00040 0.00040 1.94656 A58 1.85873 0.00000 0.00000 -0.00010 -0.00010 1.85863 A59 1.88410 -0.00002 0.00000 0.00008 0.00008 1.88417 A60 1.88368 0.00005 0.00000 -0.00002 -0.00002 1.88365 D1 3.05661 0.00133 0.00000 0.01560 0.01560 3.07221 D2 0.07556 -0.00112 0.00000 -0.01961 -0.01960 0.05596 D3 -0.10318 0.00119 0.00000 0.01394 0.01393 -0.08924 D4 -3.08423 -0.00126 0.00000 -0.02127 -0.02126 -3.10549 D5 2.08858 -0.00005 0.00000 -0.00004 -0.00004 2.08854 D6 -2.12258 -0.00006 0.00000 -0.00040 -0.00040 -2.12298 D7 -0.01894 -0.00010 0.00000 -0.00024 -0.00024 -0.01918 D8 -1.03524 0.00009 0.00000 0.00158 0.00158 -1.03366 D9 1.03678 0.00008 0.00000 0.00121 0.00121 1.03799 D10 3.14042 0.00004 0.00000 0.00138 0.00138 -3.14139 D11 0.61086 -0.00495 0.00000 0.00000 0.00000 0.61086 D12 -1.52225 -0.00138 0.00000 0.04176 0.04176 -1.48049 D13 2.55066 -0.00152 0.00000 0.04149 0.04151 2.59217 D14 -2.69068 -0.00246 0.00000 0.03503 0.03503 -2.65565 D15 1.45940 0.00112 0.00000 0.07678 0.07679 1.53619 D16 -0.75088 0.00098 0.00000 0.07652 0.07654 -0.67434 D17 1.04903 -0.00092 0.00000 -0.01239 -0.01231 1.03672 D18 -3.12901 -0.00079 0.00000 -0.01267 -0.01258 3.14159 D19 -1.02862 -0.00088 0.00000 -0.01238 -0.01229 -1.04092 D20 -1.05632 0.00104 0.00000 0.01159 0.01150 -1.04482 D21 1.04882 0.00116 0.00000 0.01131 0.01122 1.06004 D22 -3.13397 0.00107 0.00000 0.01160 0.01151 -3.12247 D23 -3.04031 -0.00030 0.00000 -0.00415 -0.00415 -3.04446 D24 -0.93517 -0.00018 0.00000 -0.00443 -0.00442 -0.93959 D25 1.16522 -0.00027 0.00000 -0.00414 -0.00414 1.16109 D26 1.12766 -0.00080 0.00000 -0.00462 -0.00471 1.12295 D27 -0.97168 -0.00082 0.00000 -0.00254 -0.00263 -0.97431 D28 -3.05111 -0.00077 0.00000 -0.00379 -0.00388 -3.05499 D29 3.13184 0.00122 0.00000 0.01757 0.01767 -3.13367 D30 1.03250 0.00120 0.00000 0.01964 0.01975 1.05225 D31 -1.04693 0.00124 0.00000 0.01840 0.01851 -1.02843 D32 -1.07762 -0.00043 0.00000 -0.00242 -0.00243 -1.08005 D33 3.10623 -0.00045 0.00000 -0.00034 -0.00036 3.10588 D34 1.02680 -0.00041 0.00000 -0.00158 -0.00160 1.02520 D35 3.12063 0.00005 0.00000 0.00433 0.00433 3.12495 D36 -1.08258 0.00007 0.00000 0.00382 0.00382 -1.07876 D37 1.01375 0.00004 0.00000 0.00321 0.00321 1.01695 D38 -1.06794 -0.00003 0.00000 0.00202 0.00202 -1.06591 D39 1.01204 -0.00001 0.00000 0.00152 0.00152 1.01356 D40 3.10837 -0.00005 0.00000 0.00090 0.00090 3.10927 D41 1.02369 -0.00003 0.00000 0.00315 0.00315 1.02684 D42 3.10367 0.00000 0.00000 0.00265 0.00265 3.10632 D43 -1.08319 -0.00004 0.00000 0.00203 0.00203 -1.08116 D44 3.11212 0.00011 0.00000 0.00017 0.00017 3.11229 D45 -1.07404 0.00009 0.00000 0.00178 0.00178 -1.07225 D46 1.01484 0.00013 0.00000 0.00090 0.00090 1.01574 D47 1.00037 -0.00010 0.00000 0.00180 0.00180 1.00217 D48 3.09740 -0.00012 0.00000 0.00341 0.00341 3.10081 D49 -1.09690 -0.00009 0.00000 0.00253 0.00253 -1.09438 D50 -1.09531 0.00000 0.00000 0.00121 0.00121 -1.09410 D51 1.00172 -0.00001 0.00000 0.00282 0.00282 1.00454 D52 3.09060 0.00002 0.00000 0.00194 0.00194 3.09254 D53 1.22093 -0.00016 0.00000 -0.00374 -0.00374 1.21719 D54 -1.90966 -0.00015 0.00000 -0.00510 -0.00510 -1.91476 D55 -2.94809 0.00010 0.00000 -0.00327 -0.00327 -2.95135 D56 0.20451 0.00012 0.00000 -0.00462 -0.00462 0.19989 D57 -0.85504 0.00005 0.00000 -0.00343 -0.00343 -0.85847 D58 2.29756 0.00007 0.00000 -0.00479 -0.00479 2.29277 D59 -3.13021 0.00002 0.00000 -0.00165 -0.00165 -3.13186 D60 0.01493 0.00002 0.00000 -0.00134 -0.00134 0.01358 D61 0.00091 0.00001 0.00000 -0.00036 -0.00036 0.00055 D62 -3.13714 0.00001 0.00000 -0.00006 -0.00006 -3.13720 D63 3.13084 -0.00002 0.00000 0.00169 0.00169 3.13254 D64 -0.01336 -0.00001 0.00000 0.00135 0.00135 -0.01202 D65 -0.00010 -0.00001 0.00000 0.00038 0.00038 0.00028 D66 3.13887 0.00000 0.00000 0.00004 0.00004 3.13891 D67 -0.00110 0.00000 0.00000 0.00030 0.00030 -0.00080 D68 -3.14012 0.00000 0.00000 0.00021 0.00021 -3.13990 D69 3.13699 0.00000 0.00000 0.00000 0.00000 3.13700 D70 -0.00202 0.00000 0.00000 -0.00009 -0.00009 -0.00211 D71 0.00046 0.00000 0.00000 -0.00025 -0.00025 0.00021 D72 -3.13980 0.00000 0.00000 0.00025 0.00025 -3.13955 D73 3.13947 0.00000 0.00000 -0.00016 -0.00016 3.13931 D74 -0.00079 0.00000 0.00000 0.00034 0.00034 -0.00045 D75 0.00033 0.00000 0.00000 0.00027 0.00027 0.00061 D76 -3.13988 0.00000 0.00000 0.00037 0.00037 -3.13951 D77 3.14059 0.00000 0.00000 -0.00022 -0.00022 3.14037 D78 0.00038 0.00000 0.00000 -0.00013 -0.00013 0.00025 D79 -0.00051 0.00000 0.00000 -0.00035 -0.00035 -0.00086 D80 -3.13951 0.00000 0.00000 -0.00001 -0.00001 -3.13952 D81 3.13970 0.00000 0.00000 -0.00045 -0.00045 3.13926 D82 0.00070 0.00000 0.00000 -0.00010 -0.00010 0.00059 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.125141 0.001800 NO RMS Displacement 0.023249 0.001200 NO Predicted change in Energy=-1.836359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016952 -0.296864 0.012790 2 6 0 0.002653 0.246841 1.234915 3 6 0 1.138423 0.169247 2.233814 4 1 0 2.087122 0.202901 1.675093 5 6 0 1.085127 -1.137313 3.055722 6 1 0 1.147319 -2.013362 2.398678 7 1 0 1.907967 -1.191716 3.778194 8 1 0 0.143943 -1.218312 3.613454 9 14 0 1.204989 1.732666 3.347586 10 6 0 -0.355459 1.854884 4.417238 11 1 0 -0.319071 2.735690 5.069126 12 1 0 -1.250055 1.950102 3.790104 13 1 0 -0.496311 0.974528 5.054883 14 6 0 1.331466 3.267201 2.243629 15 1 0 1.342172 4.186192 2.841248 16 1 0 2.244232 3.256667 1.636179 17 1 0 0.481394 3.322737 1.553455 18 6 0 2.735885 1.632138 4.461109 19 6 0 4.028678 1.763711 3.917750 20 6 0 5.169585 1.681627 4.716527 21 6 0 5.045286 1.465015 6.090543 22 6 0 3.776483 1.331741 6.655173 23 6 0 2.639852 1.414344 5.847601 24 1 0 1.661727 1.309243 6.311232 25 1 0 3.670639 1.164837 7.724390 26 1 0 5.931977 1.402391 6.716315 27 1 0 6.154678 1.788704 4.268890 28 1 0 4.152757 1.937459 2.850159 29 6 0 -1.134258 -0.297897 -0.952376 30 1 0 -0.876841 0.220199 -1.886588 31 1 0 -1.418208 -1.321918 -1.231649 32 1 0 -2.016552 0.192367 -0.526340 33 1 0 0.937064 -0.769216 -0.339640 34 1 0 -0.937743 0.683798 1.582212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337688 0.000000 3 C 2.531384 1.514527 0.000000 4 H 2.701596 2.130891 1.101512 0.000000 5 C 3.332685 2.530410 1.544498 2.169402 0.000000 6 H 3.149057 2.788032 2.188845 2.513688 1.096830 7 H 4.307548 3.488257 2.197619 2.529839 1.096354 8 H 3.718867 2.797157 2.194930 3.090798 1.097020 9 Si 4.080599 2.848976 1.920728 2.432194 2.887270 10 C 4.916083 3.583465 3.136940 4.026736 3.589186 11 H 5.905576 4.582472 4.092666 4.870753 4.585381 12 H 4.574086 3.316529 3.361296 4.320038 3.940117 13 H 5.225187 3.920542 3.358462 4.323484 3.310206 14 C 4.405354 3.450481 3.103978 3.206895 4.485524 15 H 5.463897 4.460168 4.067718 4.216808 5.334021 16 H 4.497083 3.774221 3.333488 3.058052 4.760850 17 H 3.961170 3.129185 3.292275 3.510916 4.744824 18 C 5.558884 4.449487 3.106892 3.197732 3.517097 19 C 5.965620 5.070244 3.705607 3.351906 4.221792 20 C 7.251841 6.393545 4.970053 4.575864 5.233306 21 C 8.082540 7.105577 5.640652 5.462588 5.627176 22 C 7.804338 6.693131 5.278179 5.378607 5.127931 23 C 6.622149 5.440106 4.106581 4.379831 4.089341 24 H 6.704866 5.445201 4.266002 4.785262 4.112960 25 H 8.657642 7.510667 6.127784 6.326676 5.812161 26 H 9.100123 8.157078 6.677695 6.452565 6.583463 27 H 7.754719 7.030630 5.650397 5.078146 5.977767 28 H 5.490696 4.763461 3.548614 2.942162 4.348199 29 C 1.502275 2.524588 3.941460 4.187085 4.657804 30 H 2.161910 3.243146 4.587112 4.633675 5.488040 31 H 2.158483 3.250198 4.557342 4.802245 4.968130 32 H 2.159895 2.679958 4.191999 4.656883 4.921345 33 H 1.092671 2.093972 2.746621 2.515313 3.418466 34 H 2.082361 1.093569 2.236027 3.064261 3.095107 6 7 8 9 10 6 H 0.000000 7 H 1.776725 0.000000 8 H 1.764808 1.771900 0.000000 9 Si 3.864774 3.038356 3.147185 0.000000 10 C 4.614786 3.848798 3.215588 1.895809 0.000000 11 H 5.642259 4.695820 4.238808 2.508489 1.096404 12 H 4.836581 4.454690 3.466018 2.504065 1.096661 13 H 4.322549 3.478951 2.701146 2.526669 1.096110 14 C 5.286047 4.750703 4.838022 1.894602 3.092722 15 H 6.218384 5.488159 5.589340 2.508981 3.286441 16 H 5.436712 4.948679 5.324122 2.516252 4.056807 17 H 5.443511 5.231144 4.997860 2.504161 3.325082 18 C 4.479602 3.020922 3.944838 1.895701 3.099670 19 C 4.987594 3.640252 4.906753 2.880845 4.413441 20 C 5.933295 4.446877 5.906225 4.194595 5.535857 21 C 6.397118 4.716773 6.112232 4.726874 5.667451 22 C 6.018303 4.258661 5.380537 4.208736 4.728106 23 C 5.086441 3.407293 4.260499 2.900040 3.348418 24 H 5.158720 3.568152 3.996274 3.028381 2.820280 25 H 6.695617 4.922683 5.917497 5.055519 5.255748 26 H 7.293991 5.617348 7.070867 5.813934 6.709870 27 H 6.559500 5.211357 6.752827 5.035014 6.512164 28 H 4.984524 3.961321 5.158691 2.996450 4.773528 29 C 4.402042 5.694940 4.829882 5.299522 5.837272 30 H 5.239229 6.468262 5.775965 5.832507 6.533165 31 H 4.498811 6.014892 5.091765 6.097625 6.567452 32 H 4.840563 5.987199 4.878079 5.268600 5.473769 33 H 3.015045 4.251791 4.056807 4.463948 5.584300 34 H 3.505535 4.054376 2.985634 2.967822 3.122157 11 12 13 14 15 11 H 0.000000 12 H 1.766289 0.000000 13 H 1.770115 1.766222 0.000000 14 C 3.315149 3.284903 4.062052 0.000000 15 H 3.134825 3.552473 4.312190 1.096270 0.000000 16 H 4.315909 4.307732 4.940271 1.096471 1.769158 17 H 3.653124 3.143985 4.327816 1.096379 1.773387 18 C 3.304583 4.054512 3.351435 3.092416 3.330102 19 C 4.601449 5.283565 4.731956 3.512565 3.774200 20 C 5.600065 6.491696 5.719865 4.833263 4.943542 21 C 5.606624 6.720019 5.658840 5.642613 5.628124 22 C 4.610877 5.818684 4.576604 5.402392 5.349746 23 C 3.332747 4.433025 3.264561 4.258352 4.290137 24 H 2.738821 3.904518 2.519440 4.526374 4.518821 25 H 5.043390 6.348895 4.952369 6.319051 6.196404 26 H 6.600493 7.774592 6.653293 6.681851 6.620574 27 H 6.591402 7.421951 6.746579 5.436084 5.562942 28 H 5.055515 5.483980 5.234680 3.177385 3.599482 29 C 6.791587 5.249573 6.173588 5.385551 6.374271 30 H 7.417598 5.946148 6.992698 5.587444 6.557861 31 H 7.574434 5.996031 6.756037 6.379520 7.385625 32 H 6.376455 4.723223 5.837204 5.323209 6.210661 33 H 6.566353 5.406752 5.847742 4.808481 5.902392 34 H 4.092870 2.564342 3.512667 3.501536 4.364624 16 17 18 19 20 16 H 0.000000 17 H 1.766015 0.000000 18 C 3.295610 4.049112 0.000000 19 C 3.258639 4.539127 1.408497 0.000000 20 C 4.530672 5.888753 2.447567 1.395153 0.000000 21 C 5.558532 6.698165 2.831310 2.417383 1.396529 22 C 5.589583 6.391339 2.446835 2.782748 2.412779 23 C 4.613756 5.171131 1.406775 2.403169 2.783940 24 H 5.097832 5.299414 2.163569 3.396727 3.871282 25 H 6.593687 7.273806 3.426534 3.870058 3.400170 26 H 6.545654 7.749304 3.918385 3.403684 2.158325 27 H 4.937374 6.474025 3.427769 2.154948 1.087314 28 H 2.618497 4.132716 2.167003 1.088730 2.140728 29 C 5.545245 4.690257 6.928842 7.390822 8.705941 30 H 5.600993 4.827467 7.438992 7.754797 9.071723 31 H 6.526971 5.739173 7.641363 8.105922 9.370224 32 H 5.676328 4.512704 7.037986 7.665759 9.019208 33 H 4.671219 4.531614 5.661223 5.839449 7.034607 34 H 4.092376 2.996461 4.762661 5.593415 6.936790 21 22 23 24 25 21 C 0.000000 22 C 1.395145 0.000000 23 C 2.418202 1.396756 0.000000 24 H 3.394325 2.142661 1.087533 0.000000 25 H 2.156205 1.087329 2.155716 2.460405 0.000000 26 H 1.087075 2.157517 3.404833 4.290431 2.487227 27 H 2.157300 3.399849 3.871237 4.958594 4.301179 28 H 3.394097 3.871253 3.398115 4.310326 4.958579 29 C 9.534009 9.200321 7.963376 7.947353 10.025611 30 H 10.012780 9.790333 8.579672 8.650698 10.674399 31 H 10.156685 9.809622 8.606437 8.561779 10.596742 32 H 9.760755 9.296858 7.987643 7.844076 10.067988 33 H 7.950883 7.836054 6.778597 7.005657 8.731642 34 H 7.532064 6.955480 5.614840 5.432500 7.693824 26 27 28 29 30 26 H 0.000000 27 H 2.487715 0.000000 28 H 4.289415 2.458172 0.000000 29 C 10.565579 9.205656 6.885391 0.000000 30 H 11.034832 9.475883 7.119172 1.098835 0.000000 31 H 11.163208 9.863088 7.636776 1.098745 1.760723 32 H 10.821244 9.607888 7.246134 1.095585 1.774820 33 H 8.913559 7.416536 5.276513 2.210873 2.581131 34 H 8.606302 7.664300 5.393751 2.725156 3.500172 31 32 33 34 31 H 0.000000 32 H 1.774411 0.000000 33 H 2.578461 3.111807 0.000000 34 H 3.488776 2.418951 3.052813 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1865765 0.2927149 0.2856917 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8119229492 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000440 0.002880 0.001067 Rot= 1.000000 -0.000242 -0.000111 -0.000277 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940131493 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001781449 0.003490913 -0.001431911 2 6 -0.002758709 -0.006527895 0.002010747 3 6 0.000884552 0.007264882 -0.000157005 4 1 0.000042945 -0.004188821 -0.000309707 5 6 0.000033771 -0.000319763 0.000093147 6 1 0.000015587 0.000082628 0.000001937 7 1 -0.000016852 -0.000017999 -0.000033415 8 1 0.000007106 0.000127460 -0.000056434 9 14 -0.000040479 -0.000085652 -0.000157545 10 6 -0.000064596 0.000017629 -0.000074701 11 1 0.000001226 0.000010505 0.000029481 12 1 0.000008282 0.000008223 0.000045048 13 1 0.000041267 -0.000010597 0.000012711 14 6 -0.000067576 -0.000052536 -0.000014892 15 1 0.000031280 -0.000024795 0.000025266 16 1 0.000037269 0.000012964 0.000013831 17 1 0.000030280 0.000007400 0.000007704 18 6 0.000022622 0.000010986 -0.000024101 19 6 -0.000007194 0.000018934 0.000021349 20 6 0.000013526 -0.000045805 0.000010777 21 6 -0.000002144 0.000041064 -0.000005186 22 6 0.000013254 -0.000021285 -0.000004901 23 6 0.000002001 0.000037937 0.000000306 24 1 -0.000002352 0.000009164 -0.000000209 25 1 0.000001695 -0.000015076 -0.000004968 26 1 0.000003496 -0.000014469 0.000001837 27 1 -0.000002100 -0.000009900 -0.000006896 28 1 0.000000975 -0.000001131 0.000005188 29 6 -0.000079014 0.000070205 -0.000041082 30 1 -0.000008711 -0.000008059 0.000002162 31 1 0.000004172 0.000004392 0.000018454 32 1 0.000010783 0.000012065 0.000017357 33 1 -0.000028314 -0.000027471 0.000043050 34 1 0.000090500 0.000143906 -0.000037397 ------------------------------------------------------------------- Cartesian Forces: Max 0.007264882 RMS 0.001184729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003328800 RMS 0.000401950 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 8 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.84D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 7.1542D-01 4.4494D-01 Trust test= 1.03D+00 RLast= 1.48D-01 DXMaxT set to 4.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00098 0.00174 0.00210 0.00246 Eigenvalues --- 0.00284 0.01067 0.01489 0.01869 0.01994 Eigenvalues --- 0.02092 0.02113 0.02136 0.02143 0.02150 Eigenvalues --- 0.02161 0.02405 0.02834 0.03073 0.03347 Eigenvalues --- 0.03458 0.04555 0.04701 0.05312 0.05401 Eigenvalues --- 0.05468 0.05514 0.05713 0.05776 0.05844 Eigenvalues --- 0.07151 0.07201 0.09966 0.12544 0.13240 Eigenvalues --- 0.13395 0.14891 0.15165 0.15857 0.15982 Eigenvalues --- 0.15988 0.15999 0.16000 0.16003 0.16008 Eigenvalues --- 0.16015 0.16024 0.16037 0.16136 0.16157 Eigenvalues --- 0.16273 0.16650 0.16876 0.16976 0.17272 Eigenvalues --- 0.18592 0.19085 0.19823 0.19923 0.20034 Eigenvalues --- 0.21602 0.21998 0.22009 0.23457 0.23911 Eigenvalues --- 0.28522 0.31843 0.33540 0.33837 0.33879 Eigenvalues --- 0.33889 0.34034 0.34055 0.34066 0.34093 Eigenvalues --- 0.34123 0.34136 0.34160 0.34297 0.34380 Eigenvalues --- 0.34539 0.34798 0.34950 0.35117 0.35124 Eigenvalues --- 0.35128 0.35154 0.35601 0.41357 0.41437 Eigenvalues --- 0.44713 0.45543 0.46272 0.46358 0.58638 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.27375390D-06 EMin= 8.27977757D-04 Quartic linear search produced a step of 0.05769. Iteration 1 RMS(Cart)= 0.00994691 RMS(Int)= 0.00002347 Iteration 2 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52786 -0.00014 0.00000 -0.00020 -0.00020 2.52766 R2 2.83889 0.00005 -0.00002 0.00016 0.00014 2.83903 R3 2.06485 -0.00002 0.00001 -0.00009 -0.00007 2.06477 R4 2.86204 0.00021 0.00017 0.00050 0.00066 2.86271 R5 2.06655 -0.00003 0.00000 -0.00009 -0.00009 2.06646 R6 2.08156 0.00007 -0.00001 0.00020 0.00019 2.08174 R7 2.91868 0.00011 -0.00003 0.00057 0.00053 2.91921 R8 3.62965 -0.00014 -0.00001 -0.00092 -0.00093 3.62872 R9 2.07271 -0.00006 0.00001 -0.00019 -0.00018 2.07253 R10 2.07181 -0.00003 0.00001 -0.00005 -0.00003 2.07177 R11 2.07307 -0.00005 0.00000 -0.00015 -0.00015 2.07292 R12 3.58256 0.00003 -0.00001 0.00015 0.00014 3.58270 R13 3.58028 -0.00007 0.00004 -0.00033 -0.00028 3.57999 R14 3.58236 0.00002 -0.00003 0.00011 0.00008 3.58244 R15 2.07190 0.00002 0.00000 0.00007 0.00007 2.07197 R16 2.07239 -0.00003 0.00001 -0.00007 -0.00006 2.07233 R17 2.07135 0.00001 -0.00001 0.00003 0.00003 2.07137 R18 2.07165 -0.00001 0.00000 -0.00002 -0.00002 2.07163 R19 2.07203 0.00002 0.00000 0.00006 0.00005 2.07208 R20 2.07186 -0.00003 0.00002 -0.00007 -0.00005 2.07180 R21 2.66167 -0.00001 0.00000 0.00000 0.00000 2.66167 R22 2.65842 0.00000 0.00000 -0.00005 -0.00005 2.65837 R23 2.63646 0.00000 0.00000 -0.00001 -0.00001 2.63644 R24 2.05740 0.00000 0.00000 0.00001 0.00001 2.05741 R25 2.63906 -0.00002 0.00000 -0.00002 -0.00001 2.63904 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63644 0.00000 0.00000 -0.00002 -0.00002 2.63643 R28 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R29 2.63949 0.00001 0.00000 0.00003 0.00003 2.63952 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05475 R31 2.05514 0.00000 0.00000 -0.00001 -0.00001 2.05513 R32 2.07650 -0.00001 0.00000 -0.00005 -0.00005 2.07645 R33 2.07633 -0.00001 0.00000 0.00001 0.00001 2.07634 R34 2.07036 0.00000 0.00000 0.00001 0.00001 2.07036 A1 2.18837 -0.00015 0.00006 -0.00070 -0.00064 2.18773 A2 2.07075 0.00005 -0.00001 0.00017 0.00016 2.07091 A3 2.02392 0.00009 -0.00005 0.00055 0.00050 2.02441 A4 2.18185 0.00004 -0.00008 -0.00014 -0.00024 2.18161 A5 2.05076 0.00021 0.00014 0.00041 0.00053 2.05129 A6 2.04417 -0.00006 0.00018 0.00028 0.00043 2.04460 A7 1.88575 0.00003 0.00007 -0.00041 -0.00038 1.88538 A8 1.94813 -0.00042 -0.00042 -0.00005 -0.00048 1.94765 A9 1.94630 0.00045 0.00069 0.00063 0.00132 1.94761 A10 1.90233 -0.00112 -0.00176 0.00068 -0.00108 1.90125 A11 1.81255 0.00112 0.00169 -0.00073 0.00096 1.81351 A12 1.96188 0.00001 -0.00015 -0.00018 -0.00033 1.96156 A13 1.93363 -0.00005 0.00006 -0.00032 -0.00026 1.93337 A14 1.94631 0.00006 -0.00003 0.00045 0.00042 1.94673 A15 1.94187 -0.00018 0.00006 -0.00101 -0.00095 1.94092 A16 1.88869 0.00001 -0.00003 -0.00002 -0.00005 1.88864 A17 1.86944 0.00011 -0.00006 0.00054 0.00048 1.86993 A18 1.88096 0.00006 0.00000 0.00040 0.00040 1.88136 A19 1.92957 -0.00001 -0.00001 -0.00010 -0.00011 1.92945 A20 1.90044 0.00003 -0.00007 0.00111 0.00104 1.90148 A21 1.90227 -0.00001 0.00005 -0.00071 -0.00065 1.90161 A22 1.90868 0.00002 -0.00005 0.00042 0.00037 1.90905 A23 1.91421 0.00001 0.00002 0.00001 0.00003 1.91424 A24 1.90848 -0.00004 0.00007 -0.00074 -0.00067 1.90782 A25 1.93900 0.00001 0.00001 0.00010 0.00011 1.93911 A26 1.93306 0.00006 -0.00004 0.00074 0.00070 1.93376 A27 1.96299 -0.00007 0.00004 -0.00078 -0.00074 1.96225 A28 1.87269 -0.00002 -0.00001 -0.00006 -0.00007 1.87263 A29 1.87928 0.00000 0.00002 -0.00018 -0.00015 1.87913 A30 1.87295 0.00001 -0.00002 0.00017 0.00015 1.87310 A31 1.94119 -0.00006 0.00008 -0.00073 -0.00065 1.94054 A32 1.95045 0.00000 0.00001 -0.00016 -0.00015 1.95031 A33 1.93486 0.00004 -0.00006 0.00071 0.00065 1.93551 A34 1.87752 0.00000 0.00003 -0.00021 -0.00019 1.87733 A35 1.88418 0.00002 -0.00004 0.00025 0.00021 1.88439 A36 1.87254 0.00000 -0.00001 0.00015 0.00014 1.87267 A37 2.10560 -0.00001 0.00000 -0.00028 -0.00028 2.10532 A38 2.13176 0.00002 -0.00001 0.00032 0.00031 2.13208 A39 2.04579 -0.00002 0.00001 -0.00004 -0.00004 2.04575 A40 2.12260 0.00002 -0.00001 0.00007 0.00006 2.12266 A41 2.09185 -0.00001 0.00000 -0.00001 -0.00001 2.09184 A42 2.06873 -0.00001 0.00001 -0.00006 -0.00005 2.06868 A43 2.09399 0.00000 0.00000 -0.00003 -0.00003 2.09396 A44 2.09368 -0.00001 0.00000 -0.00004 -0.00003 2.09365 A45 2.09551 0.00001 0.00000 0.00007 0.00006 2.09557 A46 2.08742 -0.00001 0.00000 -0.00002 -0.00002 2.08741 A47 2.09752 0.00000 0.00000 0.00003 0.00002 2.09754 A48 2.09824 0.00000 0.00000 -0.00001 -0.00001 2.09823 A49 2.09489 0.00001 0.00000 0.00003 0.00003 2.09492 A50 2.09574 -0.00001 0.00000 -0.00003 -0.00003 2.09571 A51 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A52 2.12169 0.00000 0.00000 0.00000 -0.00001 2.12168 A53 2.09039 0.00000 0.00000 -0.00007 -0.00007 2.09032 A54 2.07111 0.00000 0.00000 0.00008 0.00008 2.07118 A55 1.94591 0.00002 -0.00001 0.00007 0.00005 1.94596 A56 1.94119 -0.00002 -0.00001 0.00007 0.00007 1.94125 A57 1.94656 -0.00003 0.00002 -0.00028 -0.00026 1.94630 A58 1.85863 0.00000 -0.00001 0.00007 0.00007 1.85870 A59 1.88417 0.00001 0.00000 0.00008 0.00009 1.88426 A60 1.88365 0.00002 0.00000 0.00000 0.00000 1.88366 D1 3.07221 0.00093 0.00090 0.00312 0.00402 3.07623 D2 0.05596 -0.00085 -0.00113 -0.00222 -0.00335 0.05261 D3 -0.08924 0.00093 0.00080 0.00458 0.00538 -0.08386 D4 -3.10549 -0.00084 -0.00123 -0.00076 -0.00199 -3.10748 D5 2.08854 0.00001 0.00000 0.00203 0.00203 2.09057 D6 -2.12298 0.00002 -0.00002 0.00222 0.00219 -2.12079 D7 -0.01918 0.00000 -0.00001 0.00208 0.00206 -0.01712 D8 -1.03366 0.00000 0.00009 0.00062 0.00071 -1.03296 D9 1.03799 0.00001 0.00007 0.00080 0.00087 1.03887 D10 -3.14139 0.00000 0.00008 0.00066 0.00074 -3.14065 D11 0.61086 -0.00333 0.00000 0.00000 0.00000 0.61086 D12 -1.48049 -0.00171 0.00241 -0.00055 0.00186 -1.47863 D13 2.59217 -0.00174 0.00240 -0.00077 0.00163 2.59380 D14 -2.65565 -0.00154 0.00202 0.00533 0.00735 -2.64830 D15 1.53619 0.00008 0.00443 0.00478 0.00921 1.54540 D16 -0.67434 0.00005 0.00442 0.00456 0.00898 -0.66536 D17 1.03672 -0.00042 -0.00071 -0.00037 -0.00108 1.03565 D18 3.14159 -0.00041 -0.00073 -0.00031 -0.00103 3.14055 D19 -1.04092 -0.00041 -0.00071 -0.00019 -0.00090 -1.04181 D20 -1.04482 0.00053 0.00066 -0.00028 0.00038 -1.04445 D21 1.06004 0.00055 0.00065 -0.00022 0.00042 1.06046 D22 -3.12247 0.00055 0.00066 -0.00010 0.00056 -3.12191 D23 -3.04446 -0.00015 -0.00024 0.00029 0.00005 -3.04441 D24 -0.93959 -0.00014 -0.00026 0.00035 0.00009 -0.93950 D25 1.16109 -0.00014 -0.00024 0.00047 0.00023 1.16132 D26 1.12295 -0.00033 -0.00027 0.00887 0.00860 1.13155 D27 -0.97431 -0.00036 -0.00015 0.00771 0.00756 -0.96676 D28 -3.05499 -0.00033 -0.00022 0.00837 0.00814 -3.04685 D29 -3.13367 0.00054 0.00102 0.00829 0.00931 -3.12436 D30 1.05225 0.00051 0.00114 0.00713 0.00827 1.06052 D31 -1.02843 0.00054 0.00107 0.00778 0.00885 -1.01957 D32 -1.08005 -0.00012 -0.00014 0.00858 0.00844 -1.07161 D33 3.10588 -0.00016 -0.00002 0.00742 0.00740 3.11328 D34 1.02520 -0.00012 -0.00009 0.00807 0.00798 1.03318 D35 3.12495 -0.00004 0.00025 0.00269 0.00294 3.12790 D36 -1.07876 -0.00001 0.00022 0.00317 0.00339 -1.07537 D37 1.01695 0.00000 0.00018 0.00339 0.00357 1.02052 D38 -1.06591 0.00000 0.00012 0.00427 0.00439 -1.06153 D39 1.01356 0.00003 0.00009 0.00475 0.00484 1.01840 D40 3.10927 0.00004 0.00005 0.00497 0.00502 3.11429 D41 1.02684 -0.00002 0.00018 0.00363 0.00381 1.03066 D42 3.10632 0.00000 0.00015 0.00411 0.00426 3.11058 D43 -1.08116 0.00001 0.00012 0.00432 0.00444 -1.07672 D44 3.11229 0.00003 0.00001 0.00082 0.00083 3.11312 D45 -1.07225 -0.00001 0.00010 -0.00006 0.00005 -1.07221 D46 1.01574 0.00002 0.00005 0.00051 0.00056 1.01631 D47 1.00217 0.00001 0.00010 0.00000 0.00011 1.00228 D48 3.10081 -0.00003 0.00020 -0.00087 -0.00068 3.10014 D49 -1.09438 0.00000 0.00015 -0.00031 -0.00016 -1.09454 D50 -1.09410 0.00001 0.00007 0.00019 0.00026 -1.09385 D51 1.00454 -0.00003 0.00016 -0.00069 -0.00053 1.00401 D52 3.09254 0.00000 0.00011 -0.00012 -0.00001 3.09253 D53 1.21719 0.00000 -0.00022 -0.00590 -0.00611 1.21108 D54 -1.91476 0.00000 -0.00029 -0.00554 -0.00583 -1.92059 D55 -2.95135 -0.00001 -0.00019 -0.00646 -0.00665 -2.95800 D56 0.19989 -0.00001 -0.00027 -0.00610 -0.00637 0.19352 D57 -0.85847 -0.00001 -0.00020 -0.00639 -0.00659 -0.86506 D58 2.29277 0.00000 -0.00028 -0.00603 -0.00631 2.28646 D59 -3.13186 0.00002 -0.00010 0.00026 0.00017 -3.13169 D60 0.01358 0.00001 -0.00008 0.00012 0.00004 0.01362 D61 0.00055 0.00001 -0.00002 -0.00007 -0.00010 0.00045 D62 -3.13720 0.00000 0.00000 -0.00022 -0.00022 -3.13742 D63 3.13254 -0.00002 0.00010 -0.00038 -0.00028 3.13225 D64 -0.01202 -0.00001 0.00008 0.00005 0.00013 -0.01189 D65 0.00028 -0.00001 0.00002 -0.00003 -0.00001 0.00027 D66 3.13891 0.00000 0.00000 0.00040 0.00040 3.13931 D67 -0.00080 -0.00001 0.00002 0.00003 0.00004 -0.00076 D68 -3.13990 -0.00001 0.00001 -0.00011 -0.00010 -3.14000 D69 3.13700 0.00000 0.00000 0.00017 0.00017 3.13717 D70 -0.00211 0.00000 -0.00001 0.00003 0.00003 -0.00208 D71 0.00021 0.00001 -0.00001 0.00013 0.00012 0.00033 D72 -3.13955 0.00000 0.00001 -0.00043 -0.00042 -3.13997 D73 3.13931 0.00001 -0.00001 0.00027 0.00026 3.13957 D74 -0.00045 -0.00001 0.00002 -0.00030 -0.00028 -0.00073 D75 0.00061 -0.00001 0.00002 -0.00024 -0.00023 0.00038 D76 -3.13951 -0.00001 0.00002 -0.00052 -0.00050 -3.14001 D77 3.14037 0.00000 -0.00001 0.00032 0.00031 3.14068 D78 0.00025 0.00000 -0.00001 0.00004 0.00004 0.00029 D79 -0.00086 0.00001 -0.00002 0.00019 0.00017 -0.00069 D80 -3.13952 0.00000 0.00000 -0.00023 -0.00023 -3.13976 D81 3.13926 0.00002 -0.00003 0.00047 0.00045 3.13970 D82 0.00059 0.00000 -0.00001 0.00004 0.00004 0.00063 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.041666 0.001800 NO RMS Displacement 0.009950 0.001200 NO Predicted change in Energy=-3.157585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023163 -0.299047 0.012006 2 6 0 0.004258 0.247326 1.232763 3 6 0 1.135165 0.168381 2.237589 4 1 0 2.086551 0.198035 1.683034 5 6 0 1.074823 -1.137948 3.059908 6 1 0 1.137482 -2.014169 2.403298 7 1 0 1.894220 -1.194669 3.786079 8 1 0 0.130729 -1.215362 3.613060 9 14 0 1.201223 1.731283 3.351266 10 6 0 -0.356822 1.849677 4.424978 11 1 0 -0.322217 2.732012 5.074954 12 1 0 -1.253949 1.939610 3.800745 13 1 0 -0.491453 0.970092 5.065049 14 6 0 1.323351 3.267254 2.249076 15 1 0 1.334405 4.185089 2.848440 16 1 0 2.235137 3.258768 1.640074 17 1 0 0.472001 3.323183 1.560554 18 6 0 2.735137 1.632350 4.460846 19 6 0 4.026481 1.758832 3.912854 20 6 0 5.169777 1.677672 4.708291 21 6 0 5.049412 1.467087 6.083587 22 6 0 3.782144 1.338745 6.652768 23 6 0 2.643087 1.420511 5.848504 24 1 0 1.666213 1.319110 6.315571 25 1 0 3.679392 1.176084 7.722936 26 1 0 5.937966 1.404805 6.706753 27 1 0 6.153632 1.780651 4.256993 28 1 0 4.147544 1.927682 2.844126 29 6 0 -1.122114 -0.294078 -0.960294 30 1 0 -0.854792 0.218607 -1.894677 31 1 0 -1.412859 -1.316704 -1.237700 32 1 0 -2.002825 0.204928 -0.541181 33 1 0 0.941963 -0.779372 -0.332871 34 1 0 -0.934350 0.694204 1.572033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337582 0.000000 3 C 2.531453 1.514879 0.000000 4 H 2.701295 2.130990 1.101611 0.000000 5 C 3.331583 2.530524 1.544781 2.168923 0.000000 6 H 3.146685 2.787241 2.188834 2.512640 1.096734 7 H 4.306578 3.488657 2.198156 2.529706 1.096336 8 H 3.717363 2.796652 2.194438 3.089972 1.096942 9 Si 4.081755 2.850072 1.920235 2.432622 2.886755 10 C 4.922979 3.590007 3.136471 4.026940 3.583145 11 H 5.911011 4.587231 4.092286 4.871172 4.581345 12 H 4.582264 3.322867 3.359847 4.321658 3.929807 13 H 5.235340 3.931226 3.359041 4.322060 3.304186 14 C 4.406072 3.448603 3.104602 3.212939 4.486092 15 H 5.465546 4.459337 4.067773 4.221432 5.333557 16 H 4.494606 3.769816 3.334285 3.064639 4.763756 17 H 3.964846 3.128439 3.294076 3.519705 4.744803 18 C 5.556732 4.449327 3.105799 3.192829 3.520486 19 C 5.956344 5.064170 3.700778 3.342381 4.222694 20 C 7.242247 6.388096 4.965926 4.565937 5.235793 21 C 8.077530 7.104357 5.639119 5.454713 5.632601 22 C 7.804615 6.696273 5.279210 5.373500 5.135391 23 C 6.624620 5.444709 4.108572 4.376679 4.096515 24 H 6.712151 5.453967 4.270378 4.784756 4.121434 25 H 8.660396 7.516087 6.130056 6.322510 5.820856 26 H 9.094374 8.155564 6.676007 6.444179 6.589024 27 H 7.741298 7.022240 5.644680 5.066664 5.978757 28 H 5.476289 4.752569 3.540827 2.930444 4.345834 29 C 1.502349 2.524149 3.941526 4.186274 4.658398 30 H 2.161992 3.243404 4.586728 4.631624 5.487401 31 H 2.158599 3.249245 4.558019 4.803228 4.968898 32 H 2.159776 2.679002 4.191643 4.655123 4.923725 33 H 1.092632 2.093945 2.746421 2.515807 3.414261 34 H 2.082562 1.093521 2.236592 3.063388 3.099569 6 7 8 9 10 6 H 0.000000 7 H 1.776602 0.000000 8 H 1.764984 1.772079 0.000000 9 Si 3.864080 3.038174 3.145983 0.000000 10 C 4.609712 3.839717 3.208019 1.895884 0.000000 11 H 5.638679 4.689629 4.233681 2.508670 1.096440 12 H 4.827440 4.442397 3.450566 2.504656 1.096627 13 H 4.317888 3.466034 2.696589 2.526186 1.096124 14 C 5.286942 4.753632 4.834940 1.894451 3.093065 15 H 6.218338 5.489476 5.585548 2.508333 3.286315 16 H 5.439782 4.955266 5.323443 2.516022 4.057028 17 H 5.444301 5.233226 4.992759 2.504509 3.326123 18 C 4.481418 3.025638 3.951094 1.895745 3.099795 19 C 4.986042 3.644966 4.910457 2.880664 4.414053 20 C 5.933134 4.453099 5.912798 4.194498 5.536528 21 C 6.400535 4.724269 6.123110 4.726937 5.667867 22 C 6.024472 4.266187 5.394082 4.208937 4.728122 23 C 5.092476 3.413732 4.272819 2.900302 3.348143 24 H 5.166835 3.573431 4.010590 3.028730 2.819311 25 H 6.703549 4.930128 5.933221 5.055795 5.255595 26 H 7.297517 5.624899 7.082388 5.814002 6.710347 27 H 6.557332 5.216980 6.757670 5.034792 6.512986 28 H 4.979256 3.964066 5.157983 2.996093 4.774357 29 C 4.402072 5.695383 4.830522 5.299955 5.846581 30 H 5.237083 6.467256 5.776043 5.833978 6.545716 31 H 4.499730 6.015814 5.091444 6.097726 6.573211 32 H 4.843127 5.989240 4.881289 5.267525 5.484274 33 H 3.008251 4.247942 4.051982 4.465811 5.588906 34 H 3.509811 4.058404 2.991090 2.966795 3.131765 11 12 13 14 15 11 H 0.000000 12 H 1.766249 0.000000 13 H 1.770058 1.766304 0.000000 14 C 3.313603 3.288281 4.062041 0.000000 15 H 3.132601 3.556493 4.310838 1.096258 0.000000 16 H 4.314618 4.310731 4.939918 1.096498 1.769050 17 H 3.651202 3.148276 4.329754 1.096352 1.773492 18 C 3.306630 4.054991 3.348811 3.091598 3.328420 19 C 4.605293 5.284713 4.728784 3.514314 3.777164 20 C 5.604290 6.492804 5.716421 4.834201 4.945327 21 C 5.609970 6.720640 5.655582 5.641596 5.626276 22 C 4.612643 5.818703 4.573882 5.399751 5.344718 23 C 3.333383 4.432795 3.262211 4.255355 4.284382 24 H 2.736654 3.903423 2.518162 4.522080 4.510535 25 H 5.044363 6.348575 4.950025 6.315621 6.189813 26 H 6.604100 7.775252 6.649932 6.680889 6.618862 27 H 6.596269 7.423321 6.742931 5.438137 5.566893 28 H 5.059872 5.485562 5.231613 3.181918 3.606890 29 C 6.798622 5.260631 6.188749 5.381768 6.372117 30 H 7.428095 5.963138 7.009602 5.586523 6.559171 31 H 7.578338 6.001230 6.767797 6.376293 7.383341 32 H 6.383695 4.735215 5.856580 5.312891 6.202283 33 H 6.570581 5.413102 5.852593 4.815297 5.909368 34 H 4.098515 2.573002 3.531775 3.489439 4.354623 16 17 18 19 20 16 H 0.000000 17 H 1.766104 0.000000 18 C 3.294235 4.048753 0.000000 19 C 3.259486 4.540357 1.408496 0.000000 20 C 4.530555 5.889402 2.447601 1.395146 0.000000 21 C 5.556533 6.697433 2.831336 2.417350 1.396521 22 C 5.586306 6.389498 2.446824 2.782679 2.412754 23 C 4.610477 5.169168 1.406750 2.403119 2.783950 24 H 5.093743 5.296475 2.163499 3.396656 3.871289 25 H 6.589738 7.271338 3.426519 3.869986 3.400135 26 H 6.543650 7.748569 3.918417 3.403672 2.158338 27 H 4.938390 6.475425 3.427777 2.154920 1.087312 28 H 2.622753 4.135771 2.167002 1.088736 2.140695 29 C 5.536765 4.688331 6.926634 7.380382 8.695317 30 H 5.593273 4.830879 7.434980 7.741223 9.056682 31 H 6.521074 5.736852 7.640433 8.097749 9.362275 32 H 5.660754 4.501729 7.036056 7.655427 9.009558 33 H 4.676686 4.542783 5.657879 5.829487 7.023161 34 H 4.077655 2.981525 4.763454 5.587729 6.932798 21 22 23 24 25 21 C 0.000000 22 C 1.395136 0.000000 23 C 2.418229 1.396774 0.000000 24 H 3.394370 2.142721 1.087528 0.000000 25 H 2.156178 1.087326 2.155729 2.460493 0.000000 26 H 1.087081 2.157509 3.404859 4.290483 2.487187 27 H 2.157329 3.399849 3.871245 4.958598 4.301178 28 H 3.394056 3.871190 3.398073 4.310255 4.958513 29 C 9.529201 9.201987 7.967200 7.957094 10.030669 30 H 10.003550 9.788498 8.581176 8.658796 10.675864 31 H 10.154392 9.813203 8.611465 8.572054 10.603679 32 H 9.757798 9.300769 7.993135 7.856099 10.076029 33 H 7.942836 7.832765 6.778105 7.009276 8.730026 34 H 7.533715 6.962371 5.622613 5.445602 7.704053 26 27 28 29 30 26 H 0.000000 27 H 2.487789 0.000000 28 H 4.289394 2.458088 0.000000 29 C 10.560044 9.190270 6.868706 0.000000 30 H 11.024211 9.455211 7.099335 1.098808 0.000000 31 H 11.160447 9.850738 7.622692 1.098750 1.760749 32 H 10.817967 9.593391 7.228777 1.095588 1.774857 33 H 8.904324 7.401491 5.262814 2.211240 2.581381 34 H 8.608079 7.656949 5.381945 2.724818 3.500086 31 32 33 34 31 H 0.000000 32 H 1.774419 0.000000 33 H 2.579268 3.111914 0.000000 34 H 3.488169 2.417996 3.052971 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842728 0.2929439 0.2857234 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8088597250 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001127 -0.000322 0.000377 Rot= 1.000000 -0.000101 -0.000146 -0.000221 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940135324 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001612131 0.003353243 -0.001399279 2 6 -0.002455688 -0.005994677 0.002047571 3 6 0.000888700 0.006806366 -0.000318084 4 1 -0.000023305 -0.004080518 -0.000267179 5 6 -0.000016425 -0.000142591 0.000070621 6 1 0.000003736 0.000031863 -0.000003707 7 1 -0.000002169 0.000003898 -0.000014065 8 1 0.000007271 0.000035924 -0.000014071 9 14 -0.000041893 -0.000035431 -0.000059032 10 6 -0.000007308 0.000026172 -0.000030835 11 1 0.000006963 0.000001722 0.000011639 12 1 0.000006440 -0.000002158 0.000016017 13 1 0.000013377 -0.000002648 -0.000000049 14 6 -0.000031405 -0.000038370 -0.000049985 15 1 0.000011619 -0.000003428 0.000015789 16 1 0.000017237 0.000002425 0.000013862 17 1 0.000017438 0.000019903 0.000001882 18 6 0.000010785 -0.000027395 -0.000010655 19 6 0.000000445 0.000033722 0.000009922 20 6 0.000003816 -0.000030880 -0.000000672 21 6 0.000000164 0.000006788 0.000002785 22 6 0.000005511 -0.000018410 -0.000000951 23 6 0.000000600 0.000017226 -0.000001528 24 1 0.000000989 0.000012709 0.000003278 25 1 -0.000000728 -0.000002787 -0.000000390 26 1 0.000000597 -0.000001659 0.000000619 27 1 0.000000926 -0.000008117 -0.000002581 28 1 0.000000654 -0.000000172 -0.000001802 29 6 -0.000046794 -0.000001995 -0.000018981 30 1 -0.000001370 0.000001979 0.000000086 31 1 -0.000002288 0.000007088 0.000003119 32 1 0.000011145 0.000008088 0.000003103 33 1 -0.000013169 -0.000000426 0.000009552 34 1 0.000022000 0.000022548 -0.000015999 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806366 RMS 0.001111229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003209653 RMS 0.000385863 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 8 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-06 DEPred=-3.16D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 7.4830D-01 1.0958D-01 Trust test= 1.21D+00 RLast= 3.65D-02 DXMaxT set to 4.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00097 0.00175 0.00209 0.00246 Eigenvalues --- 0.00275 0.01042 0.01481 0.01869 0.01993 Eigenvalues --- 0.02092 0.02113 0.02136 0.02143 0.02150 Eigenvalues --- 0.02166 0.02401 0.02834 0.03052 0.03162 Eigenvalues --- 0.03453 0.04546 0.04687 0.05301 0.05398 Eigenvalues --- 0.05459 0.05516 0.05705 0.05780 0.05841 Eigenvalues --- 0.07152 0.07205 0.09967 0.12555 0.12929 Eigenvalues --- 0.13370 0.14682 0.15206 0.15858 0.15984 Eigenvalues --- 0.15990 0.15996 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16019 0.16038 0.16135 0.16157 Eigenvalues --- 0.16201 0.16586 0.16850 0.16979 0.17273 Eigenvalues --- 0.18598 0.19004 0.19817 0.19924 0.20043 Eigenvalues --- 0.21626 0.21998 0.22011 0.23455 0.23915 Eigenvalues --- 0.28473 0.31714 0.33361 0.33839 0.33853 Eigenvalues --- 0.33888 0.34034 0.34055 0.34065 0.34092 Eigenvalues --- 0.34121 0.34136 0.34163 0.34296 0.34384 Eigenvalues --- 0.34527 0.34785 0.34946 0.35117 0.35124 Eigenvalues --- 0.35128 0.35153 0.35590 0.41357 0.41437 Eigenvalues --- 0.44713 0.45544 0.46271 0.46357 0.58437 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.73554577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26154 -0.26154 Iteration 1 RMS(Cart)= 0.00242108 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52766 -0.00007 -0.00005 -0.00006 -0.00012 2.52755 R2 2.83903 0.00003 0.00004 0.00011 0.00015 2.83918 R3 2.06477 -0.00001 -0.00002 -0.00004 -0.00006 2.06472 R4 2.86271 0.00009 0.00017 0.00019 0.00036 2.86307 R5 2.06646 -0.00002 -0.00002 -0.00003 -0.00005 2.06641 R6 2.08174 0.00001 0.00005 -0.00001 0.00004 2.08178 R7 2.91921 0.00008 0.00014 0.00017 0.00031 2.91953 R8 3.62872 -0.00007 -0.00024 -0.00030 -0.00054 3.62818 R9 2.07253 -0.00002 -0.00005 -0.00004 -0.00009 2.07244 R10 2.07177 -0.00001 -0.00001 -0.00002 -0.00003 2.07174 R11 2.07292 -0.00002 -0.00004 -0.00004 -0.00008 2.07285 R12 3.58270 -0.00001 0.00004 -0.00008 -0.00005 3.58266 R13 3.57999 -0.00001 -0.00007 0.00001 -0.00006 3.57993 R14 3.58244 0.00001 0.00002 0.00008 0.00010 3.58254 R15 2.07197 0.00001 0.00002 0.00000 0.00002 2.07199 R16 2.07233 -0.00001 -0.00002 -0.00004 -0.00005 2.07227 R17 2.07137 0.00000 0.00001 0.00002 0.00002 2.07140 R18 2.07163 0.00001 -0.00001 0.00004 0.00003 2.07166 R19 2.07208 0.00000 0.00001 0.00000 0.00001 2.07209 R20 2.07180 -0.00001 -0.00001 -0.00004 -0.00005 2.07176 R21 2.66167 0.00000 0.00000 0.00000 0.00000 2.66167 R22 2.65837 0.00000 -0.00001 0.00002 0.00000 2.65838 R23 2.63644 0.00000 0.00000 0.00001 0.00001 2.63645 R24 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63643 0.00000 0.00000 0.00000 0.00000 2.63642 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63952 0.00001 0.00001 0.00000 0.00001 2.63953 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07643 R33 2.07634 -0.00001 0.00000 -0.00001 0.00000 2.07633 R34 2.07036 -0.00001 0.00000 -0.00003 -0.00002 2.07034 A1 2.18773 -0.00004 -0.00017 -0.00015 -0.00031 2.18741 A2 2.07091 0.00002 0.00004 0.00009 0.00013 2.07104 A3 2.02441 0.00002 0.00013 0.00006 0.00019 2.02460 A4 2.18161 0.00003 -0.00006 -0.00001 -0.00008 2.18153 A5 2.05129 0.00016 0.00014 -0.00004 0.00010 2.05139 A6 2.04460 -0.00003 0.00011 0.00004 0.00015 2.04475 A7 1.88538 0.00003 -0.00010 0.00003 -0.00006 1.88531 A8 1.94765 -0.00035 -0.00012 0.00009 -0.00004 1.94761 A9 1.94761 0.00037 0.00034 -0.00016 0.00019 1.94780 A10 1.90125 -0.00110 -0.00028 0.00018 -0.00010 1.90115 A11 1.81351 0.00110 0.00025 -0.00058 -0.00033 1.81318 A12 1.96156 0.00000 -0.00009 0.00038 0.00030 1.96186 A13 1.93337 -0.00003 -0.00007 -0.00014 -0.00021 1.93316 A14 1.94673 0.00000 0.00011 -0.00008 0.00003 1.94676 A15 1.94092 -0.00004 -0.00025 -0.00008 -0.00033 1.94059 A16 1.88864 0.00001 -0.00001 0.00008 0.00006 1.88870 A17 1.86993 0.00003 0.00013 0.00017 0.00029 1.87022 A18 1.88136 0.00002 0.00010 0.00008 0.00019 1.88155 A19 1.92945 0.00001 -0.00003 0.00023 0.00020 1.92965 A20 1.90148 0.00000 0.00027 -0.00001 0.00026 1.90174 A21 1.90161 -0.00001 -0.00017 -0.00022 -0.00039 1.90122 A22 1.90905 0.00001 0.00010 0.00020 0.00029 1.90935 A23 1.91424 0.00000 0.00001 -0.00010 -0.00009 1.91415 A24 1.90782 0.00000 -0.00017 -0.00011 -0.00028 1.90754 A25 1.93911 0.00000 0.00003 0.00004 0.00007 1.93918 A26 1.93376 0.00002 0.00018 0.00018 0.00037 1.93412 A27 1.96225 -0.00003 -0.00019 -0.00024 -0.00044 1.96181 A28 1.87263 0.00000 -0.00002 0.00012 0.00010 1.87272 A29 1.87913 0.00000 -0.00004 -0.00005 -0.00009 1.87903 A30 1.87310 0.00000 0.00004 -0.00003 0.00001 1.87311 A31 1.94054 -0.00003 -0.00017 -0.00035 -0.00052 1.94002 A32 1.95031 -0.00001 -0.00004 -0.00004 -0.00008 1.95023 A33 1.93551 0.00004 0.00017 0.00042 0.00059 1.93610 A34 1.87733 0.00001 -0.00005 -0.00011 -0.00016 1.87717 A35 1.88439 0.00000 0.00006 -0.00003 0.00002 1.88441 A36 1.87267 0.00000 0.00004 0.00012 0.00016 1.87283 A37 2.10532 0.00000 -0.00007 0.00003 -0.00005 2.10527 A38 2.13208 0.00001 0.00008 0.00000 0.00008 2.13216 A39 2.04575 -0.00001 -0.00001 -0.00003 -0.00004 2.04571 A40 2.12266 0.00000 0.00002 0.00001 0.00003 2.12269 A41 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A42 2.06868 0.00000 -0.00001 -0.00001 -0.00002 2.06866 A43 2.09396 0.00000 -0.00001 0.00001 0.00000 2.09396 A44 2.09365 0.00000 -0.00001 -0.00002 -0.00003 2.09362 A45 2.09557 0.00000 0.00002 0.00001 0.00003 2.09560 A46 2.08741 0.00000 0.00000 -0.00001 -0.00002 2.08739 A47 2.09754 0.00000 0.00001 0.00001 0.00001 2.09756 A48 2.09823 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09492 0.00000 0.00001 0.00000 0.00001 2.09492 A50 2.09571 0.00000 -0.00001 0.00001 0.00000 2.09571 A51 2.09256 0.00000 0.00000 -0.00001 -0.00001 2.09255 A52 2.12168 0.00000 0.00000 0.00002 0.00002 2.12170 A53 2.09032 0.00000 -0.00002 0.00002 0.00000 2.09032 A54 2.07118 0.00000 0.00002 -0.00004 -0.00002 2.07116 A55 1.94596 0.00000 0.00001 0.00000 0.00001 1.94597 A56 1.94125 0.00000 0.00002 0.00007 0.00009 1.94135 A57 1.94630 -0.00001 -0.00007 -0.00012 -0.00019 1.94611 A58 1.85870 0.00000 0.00002 0.00002 0.00003 1.85873 A59 1.88426 0.00000 0.00002 -0.00001 0.00001 1.88427 A60 1.88366 0.00001 0.00000 0.00005 0.00005 1.88370 D1 3.07623 0.00083 0.00105 -0.00009 0.00096 3.07719 D2 0.05261 -0.00082 -0.00088 0.00003 -0.00085 0.05177 D3 -0.08386 0.00083 0.00141 -0.00018 0.00123 -0.08264 D4 -3.10748 -0.00082 -0.00052 -0.00006 -0.00058 -3.10806 D5 2.09057 0.00000 0.00053 0.00043 0.00096 2.09154 D6 -2.12079 0.00000 0.00057 0.00050 0.00108 -2.11971 D7 -0.01712 0.00001 0.00054 0.00053 0.00107 -0.01605 D8 -1.03296 0.00000 0.00019 0.00052 0.00070 -1.03225 D9 1.03887 0.00000 0.00023 0.00059 0.00082 1.03968 D10 -3.14065 0.00000 0.00019 0.00062 0.00081 -3.13984 D11 0.61086 -0.00321 0.00000 0.00000 0.00000 0.61086 D12 -1.47863 -0.00166 0.00049 -0.00030 0.00019 -1.47844 D13 2.59380 -0.00168 0.00043 -0.00076 -0.00033 2.59347 D14 -2.64830 -0.00156 0.00192 -0.00012 0.00180 -2.64650 D15 1.54540 -0.00001 0.00241 -0.00042 0.00199 1.54739 D16 -0.66536 -0.00002 0.00235 -0.00088 0.00147 -0.66389 D17 1.03565 -0.00037 -0.00028 -0.00035 -0.00063 1.03502 D18 3.14055 -0.00037 -0.00027 -0.00041 -0.00068 3.13988 D19 -1.04181 -0.00037 -0.00023 -0.00041 -0.00064 -1.04246 D20 -1.04445 0.00052 0.00010 -0.00056 -0.00046 -1.04491 D21 1.06046 0.00051 0.00011 -0.00062 -0.00051 1.05995 D22 -3.12191 0.00052 0.00015 -0.00062 -0.00048 -3.12239 D23 -3.04441 -0.00015 0.00001 -0.00018 -0.00017 -3.04458 D24 -0.93950 -0.00015 0.00002 -0.00024 -0.00022 -0.93972 D25 1.16132 -0.00015 0.00006 -0.00024 -0.00018 1.16113 D26 1.13155 -0.00032 0.00225 0.00019 0.00243 1.13398 D27 -0.96676 -0.00034 0.00198 -0.00019 0.00178 -0.96498 D28 -3.04685 -0.00033 0.00213 0.00007 0.00220 -3.04465 D29 -3.12436 0.00051 0.00244 -0.00017 0.00226 -3.12210 D30 1.06052 0.00049 0.00216 -0.00055 0.00161 1.06213 D31 -1.01957 0.00050 0.00232 -0.00029 0.00203 -1.01755 D32 -1.07161 -0.00015 0.00221 -0.00011 0.00210 -1.06951 D33 3.11328 -0.00016 0.00194 -0.00049 0.00144 3.11472 D34 1.03318 -0.00015 0.00209 -0.00023 0.00186 1.03504 D35 3.12790 -0.00002 0.00077 -0.00084 -0.00007 3.12783 D36 -1.07537 0.00000 0.00089 -0.00055 0.00034 -1.07503 D37 1.02052 0.00000 0.00093 -0.00063 0.00031 1.02083 D38 -1.06153 -0.00001 0.00115 -0.00058 0.00057 -1.06096 D39 1.01840 0.00001 0.00127 -0.00029 0.00097 1.01937 D40 3.11429 0.00001 0.00131 -0.00037 0.00094 3.11523 D41 1.03066 -0.00001 0.00100 -0.00065 0.00035 1.03101 D42 3.11058 0.00001 0.00111 -0.00036 0.00076 3.11134 D43 -1.07672 0.00001 0.00116 -0.00043 0.00073 -1.07599 D44 3.11312 0.00002 0.00022 -0.00037 -0.00015 3.11297 D45 -1.07221 0.00000 0.00001 -0.00079 -0.00077 -1.07298 D46 1.01631 0.00002 0.00015 -0.00037 -0.00023 1.01608 D47 1.00228 0.00000 0.00003 -0.00077 -0.00074 1.00154 D48 3.10014 -0.00002 -0.00018 -0.00118 -0.00136 3.09877 D49 -1.09454 0.00000 -0.00004 -0.00077 -0.00081 -1.09535 D50 -1.09385 0.00000 0.00007 -0.00071 -0.00064 -1.09448 D51 1.00401 -0.00002 -0.00014 -0.00112 -0.00126 1.00275 D52 3.09253 0.00000 0.00000 -0.00071 -0.00072 3.09181 D53 1.21108 0.00000 -0.00160 0.00071 -0.00089 1.21019 D54 -1.92059 0.00000 -0.00153 0.00078 -0.00074 -1.92133 D55 -2.95800 0.00000 -0.00174 0.00080 -0.00094 -2.95894 D56 0.19352 0.00000 -0.00167 0.00087 -0.00079 0.19273 D57 -0.86506 0.00001 -0.00172 0.00092 -0.00081 -0.86587 D58 2.28646 0.00001 -0.00165 0.00099 -0.00066 2.28580 D59 -3.13169 0.00001 0.00004 0.00063 0.00067 -3.13101 D60 0.01362 0.00000 0.00001 0.00033 0.00034 0.01396 D61 0.00045 0.00001 -0.00003 0.00056 0.00054 0.00099 D62 -3.13742 0.00000 -0.00006 0.00026 0.00020 -3.13722 D63 3.13225 -0.00001 -0.00007 -0.00054 -0.00061 3.13164 D64 -0.01189 -0.00001 0.00003 -0.00052 -0.00049 -0.01238 D65 0.00027 -0.00001 0.00000 -0.00047 -0.00047 -0.00020 D66 3.13931 -0.00001 0.00010 -0.00045 -0.00035 3.13896 D67 -0.00076 -0.00001 0.00001 -0.00036 -0.00035 -0.00111 D68 -3.14000 -0.00001 -0.00003 -0.00020 -0.00023 -3.14023 D69 3.13717 0.00000 0.00004 -0.00006 -0.00002 3.13715 D70 -0.00208 0.00000 0.00001 0.00010 0.00011 -0.00197 D71 0.00033 0.00000 0.00003 0.00005 0.00008 0.00041 D72 -3.13997 0.00000 -0.00011 0.00020 0.00009 -3.13988 D73 3.13957 0.00000 0.00007 -0.00011 -0.00004 3.13953 D74 -0.00073 0.00000 -0.00007 0.00004 -0.00003 -0.00076 D75 0.00038 0.00000 -0.00006 0.00004 -0.00002 0.00036 D76 -3.14001 0.00000 -0.00013 0.00016 0.00003 -3.13998 D77 3.14068 0.00000 0.00008 -0.00011 -0.00003 3.14065 D78 0.00029 0.00000 0.00001 0.00001 0.00002 0.00031 D79 -0.00069 0.00001 0.00005 0.00018 0.00023 -0.00046 D80 -3.13976 0.00000 -0.00006 0.00017 0.00010 -3.13965 D81 3.13970 0.00000 0.00012 0.00006 0.00017 3.13988 D82 0.00063 0.00000 0.00001 0.00004 0.00005 0.00069 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010937 0.001800 NO RMS Displacement 0.002422 0.001200 NO Predicted change in Energy=-3.194682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025040 -0.299476 0.011987 2 6 0 0.004553 0.247185 1.232522 3 6 0 1.134190 0.168052 2.239048 4 1 0 2.086332 0.197252 1.685725 5 6 0 1.072351 -1.138352 3.061450 6 1 0 1.135077 -2.014458 2.404768 7 1 0 1.891088 -1.195578 3.788301 8 1 0 0.127666 -1.214860 3.613638 9 14 0 1.199910 1.731068 3.352091 10 6 0 -0.357309 1.848964 4.427011 11 1 0 -0.322712 2.731507 5.076725 12 1 0 -1.255230 1.937827 3.803816 13 1 0 -0.490354 0.969471 5.067564 14 6 0 1.321337 3.267019 2.249851 15 1 0 1.331982 4.184587 2.849664 16 1 0 2.233443 3.259127 1.641311 17 1 0 0.470236 3.323064 1.561071 18 6 0 2.734674 1.632667 4.460633 19 6 0 4.025610 1.758442 3.911519 20 6 0 5.169569 1.676877 4.705968 21 6 0 5.050301 1.467003 6.081466 22 6 0 3.783455 1.339676 6.651809 23 6 0 2.643736 1.421768 5.848509 24 1 0 1.667218 1.321257 6.316514 25 1 0 3.681534 1.177600 7.722147 26 1 0 5.939363 1.404495 6.703886 27 1 0 6.153072 1.779107 4.253729 28 1 0 4.145850 1.926740 2.842606 29 6 0 -1.118767 -0.293120 -0.962157 30 1 0 -0.849004 0.218225 -1.896563 31 1 0 -1.411219 -1.315382 -1.239103 32 1 0 -1.999006 0.208090 -0.544721 33 1 0 0.943723 -0.781230 -0.331105 34 1 0 -0.933836 0.696014 1.569732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337521 0.000000 3 C 2.531520 1.515070 0.000000 4 H 2.701307 2.131124 1.101632 0.000000 5 C 3.331635 2.530787 1.544947 2.169012 0.000000 6 H 3.146226 2.786982 2.188793 2.512682 1.096689 7 H 4.306469 3.488923 2.198310 2.529608 1.096320 8 H 3.717573 2.796864 2.194319 3.089868 1.096903 9 Si 4.081632 2.850151 1.919948 2.432100 2.886921 10 C 4.924878 3.591852 3.136434 4.026684 3.582282 11 H 5.912644 4.588775 4.092221 4.870813 4.580758 12 H 4.585039 3.325189 3.360049 4.322262 3.928310 13 H 5.237816 3.933723 3.358856 4.321165 3.302947 14 C 4.405486 3.447938 3.104631 3.213553 4.486422 15 H 5.465101 4.458739 4.067496 4.221686 5.333473 16 H 4.493929 3.769198 3.334724 3.065728 4.764740 17 H 3.964929 3.128233 3.294630 3.521080 4.745304 18 C 5.555694 4.449025 3.105171 3.190748 3.521303 19 C 5.953649 5.062591 3.699569 3.339502 4.223242 20 C 7.239172 6.386411 4.964528 4.562621 5.236139 21 C 8.075411 7.103505 5.638029 5.451597 5.633157 22 C 7.803829 6.696441 5.278615 5.370973 5.136282 23 C 6.624593 5.445390 4.108375 4.374804 4.097702 24 H 6.713463 5.455737 4.270800 4.783644 4.122983 25 H 8.660154 7.516721 6.129643 6.320138 5.821818 26 H 9.091988 8.154579 6.674823 6.440902 6.589478 27 H 7.737290 7.019884 5.643015 5.063130 5.978865 28 H 5.472615 4.750118 3.539402 2.927647 4.346156 29 C 1.502429 2.523963 3.941599 4.186216 4.658844 30 H 2.162067 3.243543 4.586813 4.631353 5.487604 31 H 2.158734 3.248839 4.558203 4.803701 4.969327 32 H 2.159702 2.678501 4.191406 4.654567 4.924490 33 H 1.092601 2.093945 2.746470 2.516065 3.413723 34 H 2.082550 1.093495 2.236841 3.063271 3.100791 6 7 8 9 10 6 H 0.000000 7 H 1.776593 0.000000 8 H 1.765106 1.772156 0.000000 9 Si 3.864012 3.038628 3.145887 0.000000 10 C 4.608981 3.838291 3.206836 1.895860 0.000000 11 H 5.638145 4.688597 4.232881 2.508708 1.096452 12 H 4.826122 4.440471 3.447899 2.504898 1.096600 13 H 4.316982 3.463411 2.695766 2.525840 1.096137 14 C 5.287030 4.754599 4.834461 1.894419 3.093342 15 H 6.218107 5.489973 5.584627 2.507913 3.285858 16 H 5.440585 4.956930 5.323620 2.515933 4.057177 17 H 5.444536 5.234262 4.992309 2.504921 3.327374 18 C 4.481831 3.026984 3.952506 1.895798 3.099722 19 C 4.986006 3.646587 4.911541 2.880676 4.414059 20 C 5.932841 4.454385 5.914061 4.194534 5.536589 21 C 6.400598 4.725311 6.124941 4.727021 5.667924 22 C 6.025071 4.267112 5.396382 4.209042 4.728111 23 C 5.093432 3.414884 4.275168 2.900415 3.348048 24 H 5.168358 3.574414 4.013434 3.028883 2.819115 25 H 6.704342 4.930803 5.935797 5.055905 5.255559 26 H 7.297453 5.625793 7.084241 5.814086 6.710424 27 H 6.556681 5.218225 6.758630 5.034787 6.513062 28 H 4.978905 3.965748 5.158483 2.996069 4.774394 29 C 4.402158 5.695657 4.831263 5.299654 5.849057 30 H 5.236688 6.467196 5.776672 5.833962 6.548944 31 H 4.500014 6.016176 5.091892 6.097369 6.574850 32 H 4.843725 5.989841 4.882568 5.266656 5.486871 33 H 3.007069 4.247197 4.051540 4.465781 5.590195 34 H 3.510604 4.059601 2.992621 2.966650 3.134601 11 12 13 14 15 11 H 0.000000 12 H 1.766300 0.000000 13 H 1.770016 1.766298 0.000000 14 C 3.313742 3.289416 4.062076 0.000000 15 H 3.131973 3.556965 4.310099 1.096275 0.000000 16 H 4.314438 4.311971 4.939716 1.096503 1.768961 17 H 3.652195 3.150558 4.331007 1.096326 1.773499 18 C 3.306755 4.055104 3.347984 3.091309 3.327922 19 C 4.605699 5.284984 4.727880 3.514263 3.777479 20 C 5.604896 6.493075 5.715409 4.834249 4.945862 21 C 5.610502 6.720795 5.654590 5.641498 5.626340 22 C 4.612883 5.818694 4.573000 5.399437 5.344113 23 C 3.333298 4.432722 3.261436 4.254884 4.283333 24 H 2.736002 3.903142 2.517687 4.521436 4.508891 25 H 5.044489 6.348457 4.949220 6.315238 6.188978 26 H 6.604710 7.775411 6.648913 6.680838 6.619055 27 H 6.596981 7.423648 6.741879 5.438297 5.567822 28 H 5.060335 5.485956 5.230792 3.182073 3.607739 29 C 6.800747 5.264052 6.192461 5.380120 6.370715 30 H 7.431038 5.967946 7.013706 5.585542 6.558613 31 H 7.579699 6.003227 6.770716 6.374799 7.381925 32 H 6.385784 4.738667 5.861183 5.309553 6.199182 33 H 6.571743 5.415371 5.853816 4.815833 5.909938 34 H 4.100695 2.576146 3.536422 3.486895 4.352275 16 17 18 19 20 16 H 0.000000 17 H 1.766189 0.000000 18 C 3.293202 4.048775 0.000000 19 C 3.258491 4.540191 1.408496 0.000000 20 C 4.529511 5.889316 2.447623 1.395150 0.000000 21 C 5.555301 6.697456 2.831372 2.417353 1.396519 22 C 5.584973 6.389590 2.446843 2.782660 2.412740 23 C 4.609202 5.169251 1.406752 2.403094 2.783939 24 H 5.092492 5.296625 2.163501 3.396637 3.871277 25 H 6.588344 7.271472 3.426529 3.869967 3.400126 26 H 6.542413 7.748600 3.918453 3.403680 2.158345 27 H 4.937477 6.475248 3.427783 2.154908 1.087312 28 H 2.622149 4.135480 2.167004 1.088741 2.140689 29 C 5.534782 4.687046 6.925627 7.377415 8.692048 30 H 5.591522 4.830700 7.433528 7.737439 9.052310 31 H 6.519699 5.735506 7.639791 8.095457 9.359715 32 H 5.656959 4.498286 7.034963 7.652298 9.006416 33 H 4.677423 4.544200 5.656426 5.826476 7.019413 34 H 4.075086 2.978739 4.763674 5.586486 6.931783 21 22 23 24 25 21 C 0.000000 22 C 1.395135 0.000000 23 C 2.418237 1.396779 0.000000 24 H 3.394368 2.142713 1.087528 0.000000 25 H 2.156179 1.087326 2.155727 2.460469 0.000000 26 H 1.087081 2.157510 3.404868 4.290478 2.487192 27 H 2.157344 3.399849 3.871234 4.958587 4.301189 28 H 3.394054 3.871176 3.398058 4.310251 4.958499 29 C 9.527227 9.201646 7.967587 7.959082 10.031103 30 H 10.000510 9.787339 8.581020 8.660410 10.675475 31 H 10.153011 9.813280 8.612136 8.574147 10.604484 32 H 9.756225 9.300935 7.993838 7.858555 10.077181 33 H 7.939748 7.830927 6.777232 7.009618 8.728544 34 H 7.533927 6.963810 5.624382 5.448702 7.706216 26 27 28 29 30 26 H 0.000000 27 H 2.487825 0.000000 28 H 4.289395 2.458049 0.000000 29 C 10.557808 9.185817 6.864415 0.000000 30 H 11.020749 9.449419 7.094175 1.098800 0.000000 31 H 11.158847 9.847110 7.619234 1.098748 1.760763 32 H 10.816256 9.589035 7.224057 1.095575 1.774848 33 H 8.900837 7.396847 5.259197 2.211413 2.581365 34 H 8.608272 7.655142 5.379415 2.724527 3.500098 31 32 33 34 31 H 0.000000 32 H 1.774437 0.000000 33 H 2.579832 3.111919 0.000000 34 H 3.487572 2.417347 3.052975 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1834551 0.2930357 0.2857723 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8192039706 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000464 -0.000161 0.000074 Rot= 1.000000 -0.000019 -0.000038 -0.000053 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.940135677 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001526899 0.003314504 -0.001444821 2 6 -0.002320352 -0.005877941 0.002117858 3 6 0.000840794 0.006678250 -0.000391404 4 1 -0.000040538 -0.004089207 -0.000273268 5 6 -0.000013542 -0.000019311 0.000017162 6 1 -0.000003672 0.000003590 0.000000041 7 1 -0.000000216 0.000006934 -0.000002964 8 1 -0.000000037 0.000000415 0.000001148 9 14 -0.000020582 -0.000001744 -0.000005354 10 6 0.000009388 0.000014208 -0.000000342 11 1 0.000003521 0.000001408 -0.000000624 12 1 0.000000096 0.000002003 0.000000979 13 1 0.000001080 0.000001864 -0.000001816 14 6 -0.000007620 -0.000009159 -0.000020869 15 1 0.000005401 0.000002431 0.000001942 16 1 0.000005691 -0.000004081 0.000003330 17 1 0.000008722 0.000007698 -0.000001169 18 6 0.000004178 0.000002169 0.000003341 19 6 0.000003694 -0.000004634 -0.000000165 20 6 -0.000000474 -0.000005050 -0.000002337 21 6 -0.000000490 -0.000001731 0.000002637 22 6 0.000002739 -0.000001476 0.000000684 23 6 -0.000000451 -0.000004169 -0.000005082 24 1 0.000000705 0.000003524 -0.000000019 25 1 -0.000000313 0.000000176 0.000000170 26 1 0.000000631 -0.000005307 -0.000000709 27 1 0.000001579 -0.000006365 0.000000392 28 1 0.000000611 -0.000003477 0.000000121 29 6 -0.000005399 -0.000012130 -0.000001664 30 1 0.000001235 0.000003283 0.000000288 31 1 -0.000001410 0.000005458 0.000001856 32 1 -0.000001036 0.000004551 -0.000001787 33 1 -0.000002552 -0.000004305 0.000000848 34 1 0.000001718 -0.000002379 0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.006678250 RMS 0.001094033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194404 RMS 0.000383689 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 8 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.52D-07 DEPred=-3.19D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.64D-03 DXMaxT set to 4.45D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00083 0.00098 0.00175 0.00207 0.00247 Eigenvalues --- 0.00267 0.01066 0.01463 0.01870 0.01993 Eigenvalues --- 0.02092 0.02112 0.02135 0.02143 0.02150 Eigenvalues --- 0.02167 0.02403 0.02783 0.02918 0.03096 Eigenvalues --- 0.03441 0.04546 0.04677 0.05283 0.05404 Eigenvalues --- 0.05451 0.05508 0.05693 0.05761 0.05838 Eigenvalues --- 0.07149 0.07207 0.09966 0.12508 0.12901 Eigenvalues --- 0.13366 0.14664 0.15269 0.15860 0.15972 Eigenvalues --- 0.15985 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16023 0.16038 0.16135 0.16148 Eigenvalues --- 0.16184 0.16707 0.16898 0.17060 0.17277 Eigenvalues --- 0.18387 0.19047 0.19800 0.19914 0.20093 Eigenvalues --- 0.21788 0.21998 0.22021 0.23453 0.23925 Eigenvalues --- 0.28086 0.31698 0.33323 0.33841 0.33871 Eigenvalues --- 0.33888 0.34032 0.34055 0.34063 0.34093 Eigenvalues --- 0.34120 0.34136 0.34158 0.34294 0.34390 Eigenvalues --- 0.34515 0.34803 0.34946 0.35117 0.35124 Eigenvalues --- 0.35128 0.35153 0.35575 0.41357 0.41438 Eigenvalues --- 0.44714 0.45544 0.46269 0.46358 0.58384 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.26396714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22335 -0.27379 0.05044 Iteration 1 RMS(Cart)= 0.00053474 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52755 -0.00001 -0.00002 0.00000 -0.00001 2.52754 R2 2.83918 0.00000 0.00003 -0.00001 0.00002 2.83919 R3 2.06472 0.00000 -0.00001 0.00001 0.00000 2.06472 R4 2.86307 0.00001 0.00005 -0.00002 0.00003 2.86310 R5 2.06641 0.00000 -0.00001 0.00000 -0.00001 2.06640 R6 2.08178 0.00000 0.00000 -0.00001 -0.00001 2.08177 R7 2.91953 0.00001 0.00004 0.00000 0.00004 2.91957 R8 3.62818 -0.00001 -0.00007 0.00001 -0.00006 3.62812 R9 2.07244 0.00000 -0.00001 0.00000 -0.00001 2.07243 R10 2.07174 0.00000 -0.00001 0.00000 -0.00001 2.07174 R11 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07283 R12 3.58266 -0.00001 -0.00002 -0.00002 -0.00003 3.58262 R13 3.57993 0.00000 0.00000 0.00001 0.00001 3.57995 R14 3.58254 0.00000 0.00002 0.00002 0.00004 3.58258 R15 2.07199 0.00000 0.00000 -0.00001 0.00000 2.07199 R16 2.07227 0.00000 -0.00001 0.00000 0.00000 2.07227 R17 2.07140 0.00000 0.00000 0.00000 0.00001 2.07140 R18 2.07166 0.00000 0.00001 0.00001 0.00002 2.07168 R19 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R20 2.07176 0.00000 -0.00001 -0.00001 -0.00002 2.07174 R21 2.66167 0.00000 0.00000 0.00000 0.00000 2.66167 R22 2.65838 0.00000 0.00000 -0.00001 0.00000 2.65837 R23 2.63645 0.00000 0.00000 0.00000 0.00000 2.63645 R24 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63953 0.00000 0.00000 0.00000 0.00000 2.63953 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07643 0.00000 0.00000 0.00001 0.00001 2.07644 R33 2.07633 0.00000 0.00000 -0.00001 -0.00002 2.07632 R34 2.07034 0.00000 -0.00001 0.00001 0.00000 2.07034 A1 2.18741 0.00001 -0.00004 0.00008 0.00004 2.18745 A2 2.07104 0.00000 0.00002 -0.00003 -0.00001 2.07103 A3 2.02460 -0.00001 0.00002 -0.00004 -0.00003 2.02457 A4 2.18153 0.00004 -0.00001 -0.00003 -0.00004 2.18149 A5 2.05139 0.00016 0.00000 0.00004 0.00003 2.05143 A6 2.04475 -0.00004 0.00001 -0.00001 0.00000 2.04475 A7 1.88531 0.00003 0.00000 0.00000 0.00000 1.88531 A8 1.94761 -0.00034 0.00002 0.00008 0.00010 1.94771 A9 1.94780 0.00037 -0.00002 -0.00005 -0.00008 1.94772 A10 1.90115 -0.00110 0.00003 -0.00001 0.00003 1.90118 A11 1.81318 0.00112 -0.00012 -0.00003 -0.00015 1.81303 A12 1.96186 -0.00003 0.00008 0.00000 0.00009 1.96194 A13 1.93316 0.00000 -0.00003 0.00000 -0.00004 1.93312 A14 1.94676 -0.00001 -0.00002 -0.00008 -0.00010 1.94666 A15 1.94059 0.00001 -0.00003 0.00005 0.00003 1.94062 A16 1.88870 0.00001 0.00002 0.00000 0.00002 1.88872 A17 1.87022 0.00000 0.00004 0.00001 0.00005 1.87027 A18 1.88155 0.00000 0.00002 0.00003 0.00005 1.88160 A19 1.92965 0.00001 0.00005 0.00007 0.00012 1.92977 A20 1.90174 -0.00001 0.00001 -0.00001 -0.00001 1.90174 A21 1.90122 -0.00001 -0.00006 -0.00008 -0.00013 1.90109 A22 1.90935 0.00000 0.00005 0.00004 0.00009 1.90944 A23 1.91415 0.00000 -0.00002 -0.00003 -0.00006 1.91410 A24 1.90754 0.00000 -0.00003 0.00001 -0.00001 1.90752 A25 1.93918 0.00000 0.00001 0.00001 0.00002 1.93920 A26 1.93412 0.00000 0.00005 0.00003 0.00008 1.93421 A27 1.96181 -0.00001 -0.00006 -0.00004 -0.00010 1.96172 A28 1.87272 0.00000 0.00003 0.00001 0.00003 1.87276 A29 1.87903 0.00000 -0.00001 0.00000 -0.00001 1.87902 A30 1.87311 0.00000 -0.00001 -0.00001 -0.00002 1.87309 A31 1.94002 0.00000 -0.00008 -0.00002 -0.00010 1.93991 A32 1.95023 -0.00001 -0.00001 -0.00004 -0.00005 1.95017 A33 1.93610 0.00001 0.00010 0.00006 0.00016 1.93626 A34 1.87717 0.00000 -0.00003 0.00000 -0.00003 1.87714 A35 1.88441 0.00000 -0.00001 0.00000 -0.00001 1.88440 A36 1.87283 0.00000 0.00003 0.00000 0.00003 1.87286 A37 2.10527 0.00000 0.00000 0.00001 0.00001 2.10529 A38 2.13216 0.00000 0.00000 -0.00001 -0.00001 2.13215 A39 2.04571 0.00000 -0.00001 0.00000 -0.00001 2.04570 A40 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A41 2.09184 0.00000 0.00000 0.00000 -0.00001 2.09183 A42 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09362 0.00000 0.00000 0.00001 0.00000 2.09363 A45 2.09560 0.00000 0.00000 -0.00001 0.00000 2.09560 A46 2.08739 0.00000 0.00000 0.00000 0.00000 2.08739 A47 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A48 2.09824 0.00000 0.00000 0.00000 0.00001 2.09824 A49 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A50 2.09571 0.00000 0.00000 0.00000 0.00000 2.09572 A51 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A52 2.12170 0.00000 0.00000 0.00000 0.00001 2.12171 A53 2.09032 0.00000 0.00000 -0.00001 0.00000 2.09032 A54 2.07116 0.00000 -0.00001 0.00000 -0.00001 2.07116 A55 1.94597 0.00000 0.00000 -0.00004 -0.00004 1.94594 A56 1.94135 0.00000 0.00002 0.00000 0.00001 1.94136 A57 1.94611 0.00000 -0.00003 0.00004 0.00001 1.94612 A58 1.85873 0.00000 0.00000 0.00001 0.00001 1.85874 A59 1.88427 0.00000 0.00000 -0.00002 -0.00002 1.88425 A60 1.88370 0.00000 0.00001 0.00001 0.00002 1.88372 D1 3.07719 0.00081 0.00001 0.00004 0.00005 3.07724 D2 0.05177 -0.00081 -0.00002 0.00010 0.00008 0.05184 D3 -0.08264 0.00081 0.00000 0.00006 0.00006 -0.08257 D4 -3.10806 -0.00081 -0.00003 0.00012 0.00009 -3.10797 D5 2.09154 0.00000 0.00011 -0.00018 -0.00006 2.09147 D6 -2.11971 0.00000 0.00013 -0.00019 -0.00006 -2.11978 D7 -0.01605 0.00000 0.00013 -0.00016 -0.00002 -0.01607 D8 -1.03225 0.00000 0.00012 -0.00020 -0.00008 -1.03233 D9 1.03968 0.00000 0.00014 -0.00022 -0.00008 1.03961 D10 -3.13984 0.00000 0.00014 -0.00018 -0.00003 -3.13987 D11 0.61086 -0.00319 0.00000 0.00000 0.00000 0.61086 D12 -1.47844 -0.00165 -0.00005 -0.00004 -0.00009 -1.47854 D13 2.59347 -0.00165 -0.00016 -0.00007 -0.00022 2.59325 D14 -2.64650 -0.00157 0.00003 -0.00006 -0.00003 -2.64652 D15 1.54739 -0.00003 -0.00002 -0.00010 -0.00012 1.54727 D16 -0.66389 -0.00002 -0.00012 -0.00012 -0.00025 -0.66414 D17 1.03502 -0.00036 -0.00009 0.00004 -0.00005 1.03497 D18 3.13988 -0.00037 -0.00010 -0.00001 -0.00011 3.13976 D19 -1.04246 -0.00036 -0.00010 0.00000 -0.00010 -1.04256 D20 -1.04491 0.00052 -0.00012 0.00000 -0.00013 -1.04503 D21 1.05995 0.00052 -0.00014 -0.00006 -0.00019 1.05976 D22 -3.12239 0.00052 -0.00013 -0.00004 -0.00018 -3.12256 D23 -3.04458 -0.00015 -0.00004 0.00004 0.00000 -3.04458 D24 -0.93972 -0.00016 -0.00005 -0.00002 -0.00007 -0.93979 D25 1.16113 -0.00016 -0.00005 0.00000 -0.00006 1.16108 D26 1.13398 -0.00033 0.00011 0.00052 0.00063 1.13461 D27 -0.96498 -0.00034 0.00002 0.00043 0.00045 -0.96453 D28 -3.04465 -0.00034 0.00008 0.00046 0.00055 -3.04410 D29 -3.12210 0.00050 0.00004 0.00047 0.00050 -3.12159 D30 1.06213 0.00050 -0.00006 0.00038 0.00033 1.06246 D31 -1.01755 0.00050 0.00001 0.00042 0.00042 -1.01712 D32 -1.06951 -0.00016 0.00004 0.00044 0.00049 -1.06902 D33 3.11472 -0.00016 -0.00005 0.00036 0.00031 3.11503 D34 1.03504 -0.00016 0.00001 0.00039 0.00041 1.03545 D35 3.12783 0.00000 -0.00016 -0.00007 -0.00023 3.12760 D36 -1.07503 0.00000 -0.00010 -0.00003 -0.00013 -1.07516 D37 1.02083 0.00000 -0.00011 -0.00005 -0.00016 1.02067 D38 -1.06096 0.00000 -0.00009 -0.00001 -0.00011 -1.06107 D39 1.01937 0.00000 -0.00003 0.00002 0.00000 1.01937 D40 3.11523 0.00000 -0.00004 0.00000 -0.00004 3.11519 D41 1.03101 0.00000 -0.00011 0.00001 -0.00011 1.03090 D42 3.11134 0.00000 -0.00005 0.00004 0.00000 3.11133 D43 -1.07599 0.00000 -0.00006 0.00002 -0.00004 -1.07602 D44 3.11297 0.00001 -0.00008 0.00016 0.00009 3.11306 D45 -1.07298 0.00000 -0.00018 0.00012 -0.00006 -1.07304 D46 1.01608 0.00001 -0.00008 0.00013 0.00005 1.01613 D47 1.00154 0.00000 -0.00017 0.00006 -0.00011 1.00143 D48 3.09877 -0.00001 -0.00027 0.00002 -0.00025 3.09852 D49 -1.09535 0.00000 -0.00017 0.00003 -0.00014 -1.09549 D50 -1.09448 0.00000 -0.00016 0.00007 -0.00009 -1.09457 D51 1.00275 -0.00001 -0.00026 0.00003 -0.00023 1.00252 D52 3.09181 0.00000 -0.00016 0.00004 -0.00012 3.09169 D53 1.21019 0.00000 0.00011 -0.00015 -0.00004 1.21014 D54 -1.92133 0.00000 0.00013 0.00004 0.00016 -1.92117 D55 -2.95894 0.00000 0.00012 -0.00014 -0.00002 -2.95896 D56 0.19273 0.00000 0.00014 0.00005 0.00019 0.19292 D57 -0.86587 0.00000 0.00015 -0.00010 0.00005 -0.86582 D58 2.28580 0.00000 0.00017 0.00009 0.00026 2.28606 D59 -3.13101 0.00000 0.00014 0.00003 0.00017 -3.13084 D60 0.01396 0.00000 0.00007 0.00009 0.00017 0.01413 D61 0.00099 0.00000 0.00012 -0.00015 -0.00002 0.00096 D62 -3.13722 0.00000 0.00006 -0.00009 -0.00003 -3.13725 D63 3.13164 0.00000 -0.00012 -0.00004 -0.00017 3.13147 D64 -0.01238 0.00000 -0.00012 -0.00007 -0.00019 -0.01257 D65 -0.00020 0.00000 -0.00010 0.00014 0.00003 -0.00017 D66 3.13896 0.00000 -0.00010 0.00011 0.00001 3.13897 D67 -0.00111 0.00000 -0.00008 0.00008 0.00000 -0.00111 D68 -3.14023 0.00000 -0.00005 0.00004 -0.00001 -3.14024 D69 3.13715 0.00000 -0.00001 0.00002 0.00001 3.13716 D70 -0.00197 0.00000 0.00002 -0.00002 0.00000 -0.00197 D71 0.00041 0.00000 0.00001 0.00000 0.00001 0.00042 D72 -3.13988 0.00000 0.00004 -0.00008 -0.00004 -3.13991 D73 3.13953 0.00000 -0.00002 0.00004 0.00002 3.13955 D74 -0.00076 0.00000 0.00001 -0.00003 -0.00003 -0.00079 D75 0.00036 0.00000 0.00001 -0.00001 0.00000 0.00036 D76 -3.13998 0.00000 0.00003 -0.00005 -0.00002 -3.13999 D77 3.14065 0.00000 -0.00002 0.00007 0.00005 3.14069 D78 0.00031 0.00000 0.00000 0.00003 0.00003 0.00034 D79 -0.00046 0.00000 0.00004 -0.00006 -0.00002 -0.00048 D80 -3.13965 0.00000 0.00004 -0.00003 0.00000 -3.13965 D81 3.13988 0.00000 0.00002 -0.00002 -0.00001 3.13987 D82 0.00069 0.00000 0.00001 0.00000 0.00001 0.00070 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002363 0.001800 NO RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-1.337776D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025467 -0.299412 0.012035 2 6 0 0.004605 0.247202 1.232578 3 6 0 1.133933 0.167911 2.239463 4 1 0 2.086245 0.197052 1.686443 5 6 0 1.071764 -1.138446 3.061957 6 1 0 1.134540 -2.014579 2.405325 7 1 0 1.890405 -1.195646 3.788913 8 1 0 0.126986 -1.214811 3.613990 9 14 0 1.199577 1.731068 3.352256 10 6 0 -0.357383 1.849033 4.427513 11 1 0 -0.322620 2.731572 5.077220 12 1 0 -1.255496 1.937829 3.804589 13 1 0 -0.490195 0.969536 5.068111 14 6 0 1.320866 3.266867 2.249773 15 1 0 1.331546 4.184469 2.849549 16 1 0 2.232996 3.258923 1.641273 17 1 0 0.469782 3.322925 1.560988 18 6 0 2.734554 1.632799 4.460554 19 6 0 4.025401 1.758524 3.911220 20 6 0 5.169497 1.676849 4.705460 21 6 0 5.050465 1.466910 6.080969 22 6 0 3.783714 1.339615 6.651528 23 6 0 2.643857 1.421806 5.848429 24 1 0 1.667420 1.321318 6.316604 25 1 0 3.681971 1.177474 7.721872 26 1 0 5.939638 1.404282 6.703218 27 1 0 6.152927 1.779036 4.253052 28 1 0 4.145459 1.926863 2.842294 29 6 0 -1.117960 -0.292904 -0.962567 30 1 0 -0.847754 0.218501 -1.896816 31 1 0 -1.410380 -1.315112 -1.239712 32 1 0 -1.998321 0.208372 -0.545468 33 1 0 0.944218 -0.781275 -0.330727 34 1 0 -0.933852 0.696077 1.569525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337515 0.000000 3 C 2.531506 1.515086 0.000000 4 H 2.701282 2.131135 1.101626 0.000000 5 C 3.331777 2.530905 1.544970 2.169047 0.000000 6 H 3.146375 2.787067 2.188784 2.512737 1.096685 7 H 4.306511 3.488969 2.198257 2.529495 1.096317 8 H 3.717841 2.797067 2.194353 3.089901 1.096894 9 Si 4.081478 2.850062 1.919916 2.431937 2.886992 10 C 4.925326 3.592285 3.136520 4.026640 3.582211 11 H 5.913047 4.589166 4.092281 4.870708 4.580680 12 H 4.585802 3.325856 3.360297 4.322509 3.928245 13 H 5.238324 3.934197 3.358816 4.320932 3.302720 14 C 4.404983 3.447550 3.104605 3.213551 4.486477 15 H 5.464660 4.458412 4.067430 4.221597 5.333481 16 H 4.493255 3.768716 3.334685 3.065718 4.764835 17 H 3.964593 3.127989 3.294774 3.521331 4.745431 18 C 5.555349 4.448857 3.105016 3.190198 3.521469 19 C 5.953001 5.062215 3.699380 3.338885 4.223465 20 C 7.238431 6.385994 4.964254 4.561875 5.236259 21 C 8.074804 7.103189 5.637711 5.450779 5.633150 22 C 7.803441 6.696272 5.278309 5.370188 5.136193 23 C 6.624353 5.445313 4.108133 4.374138 4.097657 24 H 6.713447 5.455823 4.270601 4.783072 4.122860 25 H 8.659838 7.516606 6.129317 6.319333 5.821639 26 H 9.091310 8.154224 6.674468 6.440037 6.589420 27 H 7.736403 7.019376 5.642744 5.062416 5.979015 28 H 5.471836 4.749644 3.539294 2.927217 4.346490 29 C 1.502437 2.523990 3.941620 4.186196 4.659037 30 H 2.162051 3.243524 4.586769 4.631259 5.487740 31 H 2.158743 3.248880 4.558239 4.803687 4.969568 32 H 2.159716 2.678557 4.191479 4.654593 4.924719 33 H 1.092602 2.093933 2.746420 2.516013 3.413816 34 H 2.082563 1.093491 2.236852 3.063279 3.100858 6 7 8 9 10 6 H 0.000000 7 H 1.776598 0.000000 8 H 1.765126 1.772177 0.000000 9 Si 3.864038 3.038679 3.145975 0.000000 10 C 4.608968 3.838025 3.206801 1.895843 0.000000 11 H 5.638111 4.688311 4.232862 2.508704 1.096450 12 H 4.826153 4.440226 3.447713 2.504943 1.096597 13 H 4.316844 3.462891 2.695691 2.525752 1.096140 14 C 5.287021 4.754719 4.834446 1.894427 3.093432 15 H 6.218066 5.490024 5.584582 2.507848 3.285834 16 H 5.440607 4.957107 5.323643 2.515900 4.057213 17 H 5.444608 5.234434 4.992331 2.505044 3.327690 18 C 4.481895 3.027175 3.952842 1.895820 3.099665 19 C 4.986092 3.646956 4.911895 2.880708 4.414017 20 C 5.932803 4.454630 5.914383 4.194564 5.536543 21 C 6.400437 4.725326 6.125215 4.727049 5.667871 22 C 6.024864 4.266935 5.396609 4.209061 4.728048 23 C 5.093305 3.414726 4.275407 2.900426 3.347980 24 H 5.168199 3.574080 4.013603 3.028883 2.819039 25 H 6.704050 4.930474 5.935962 5.055917 5.255490 26 H 7.297224 5.625752 7.084483 5.814113 6.710374 27 H 6.556662 5.218548 6.758956 5.034819 6.513023 28 H 4.979110 3.966285 5.158852 2.996100 4.774365 29 C 4.402342 5.695768 4.831633 5.299541 5.849729 30 H 5.236846 6.467214 5.776979 5.833711 6.549522 31 H 4.500240 6.016355 5.092345 6.097316 6.575565 32 H 4.843915 5.990019 4.882978 5.266632 5.487712 33 H 3.007198 4.247165 4.051742 4.465584 5.590485 34 H 3.510621 4.059646 2.992775 2.966623 3.135238 11 12 13 14 15 11 H 0.000000 12 H 1.766317 0.000000 13 H 1.770010 1.766286 0.000000 14 C 3.313916 3.289594 4.062105 0.000000 15 H 3.132043 3.557004 4.310052 1.096284 0.000000 16 H 4.314511 4.312168 4.939664 1.096502 1.768948 17 H 3.652600 3.151003 4.331271 1.096317 1.773495 18 C 3.306644 4.055100 3.347843 3.091317 3.327880 19 C 4.605613 5.285016 4.727739 3.514259 3.777461 20 C 5.604819 6.493090 5.715236 4.834306 4.945951 21 C 5.610430 6.720775 5.654394 5.641614 5.626505 22 C 4.612805 5.818639 4.572797 5.399571 5.344283 23 C 3.333202 4.432665 3.261246 4.254983 4.283427 24 H 2.735900 3.903043 2.517496 4.521545 4.508981 25 H 5.044418 6.348372 4.949006 6.315397 6.189188 26 H 6.604653 7.775389 6.648709 6.680977 6.619269 27 H 6.596915 7.423682 6.741712 5.438343 5.567912 28 H 5.060255 5.486023 5.230681 3.181983 3.607623 29 C 6.801400 5.265060 6.193296 5.379495 6.370178 30 H 7.431587 5.968950 7.014422 5.584770 6.557914 31 H 7.580402 6.004214 6.771631 6.374224 7.381436 32 H 6.386637 4.739811 5.862260 5.308933 6.198669 33 H 6.571975 5.416004 5.854086 4.815422 5.909550 34 H 4.101313 2.576997 3.537190 3.486467 4.351938 16 17 18 19 20 16 H 0.000000 17 H 1.766200 0.000000 18 C 3.293050 4.048851 0.000000 19 C 3.258308 4.540194 1.408496 0.000000 20 C 4.529375 5.889362 2.447625 1.395150 0.000000 21 C 5.555208 6.697587 2.831379 2.417355 1.396520 22 C 5.584901 6.389777 2.446847 2.782658 2.412737 23 C 4.609118 5.169430 1.406749 2.403086 2.783933 24 H 5.092436 5.296853 2.163497 3.396630 3.871270 25 H 6.588296 7.271699 3.426532 3.869965 3.400125 26 H 6.542337 7.748745 3.918460 3.403681 2.158344 27 H 4.937338 6.475255 3.427786 2.154909 1.087313 28 H 2.621898 4.135375 2.167000 1.088740 2.140689 29 C 5.533928 4.686520 6.925347 7.376742 8.691293 30 H 5.590462 4.830089 7.432989 7.736446 9.051196 31 H 6.518899 5.735008 7.639613 8.094878 9.359043 32 H 5.656124 4.497681 7.034867 7.651815 9.005903 33 H 4.676850 4.544021 5.655919 5.825666 7.018443 34 H 4.074586 2.978354 4.763685 5.586279 6.931585 21 22 23 24 25 21 C 0.000000 22 C 1.395134 0.000000 23 C 2.418237 1.396781 0.000000 24 H 3.394365 2.142711 1.087527 0.000000 25 H 2.156180 1.087326 2.155729 2.460464 0.000000 26 H 1.087081 2.157513 3.404871 4.290478 2.487199 27 H 2.157342 3.399845 3.871229 4.958581 4.301187 28 H 3.394055 3.871173 3.398050 4.310243 4.958497 29 C 9.526689 9.201411 7.967507 7.959295 10.030993 30 H 9.999629 9.786807 8.580683 8.660403 10.675074 31 H 10.152563 9.813147 8.612160 8.574469 10.604481 32 H 9.755971 9.300989 7.994008 7.859029 10.077390 33 H 7.938856 7.830248 6.776748 7.009345 8.727906 34 H 7.533880 6.963930 5.624562 5.449064 7.706422 26 27 28 29 30 26 H 0.000000 27 H 2.487820 0.000000 28 H 4.289395 2.458052 0.000000 29 C 10.557196 9.184846 6.863520 0.000000 30 H 11.019772 9.448052 7.092943 1.098803 0.000000 31 H 11.158316 9.846208 7.618432 1.098739 1.760767 32 H 10.815954 9.588306 7.223308 1.095575 1.774838 33 H 8.899847 7.395733 5.258328 2.211403 2.581347 34 H 8.608207 7.654838 5.379049 2.724604 3.500145 31 32 33 34 31 H 0.000000 32 H 1.774444 0.000000 33 H 2.579799 3.111921 0.000000 34 H 3.487660 2.417467 3.052977 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1832374 0.2930604 0.2857925 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8238379849 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000141 -0.000005 0.000018 Rot= 1.000000 -0.000004 -0.000009 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.940135695 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001522724 0.003307501 -0.001453351 2 6 -0.002312327 -0.005892452 0.002129250 3 6 0.000823256 0.006682422 -0.000394311 4 1 -0.000038750 -0.004097063 -0.000277980 5 6 -0.000004133 0.000002409 0.000000203 6 1 -0.000004765 -0.000000263 0.000001690 7 1 -0.000002376 0.000001293 0.000001581 8 1 -0.000002559 0.000000151 0.000002269 9 14 -0.000005260 0.000002524 0.000001301 10 6 0.000005134 0.000006286 0.000001505 11 1 0.000002768 0.000003300 -0.000002097 12 1 0.000000401 0.000004129 -0.000000995 13 1 -0.000000471 0.000003522 -0.000000785 14 6 -0.000000593 -0.000001582 -0.000005160 15 1 0.000005010 0.000001181 -0.000002519 16 1 0.000004753 -0.000004063 -0.000000225 17 1 0.000005112 0.000002283 -0.000002052 18 6 0.000001214 -0.000002121 0.000001185 19 6 0.000002916 -0.000002668 -0.000000612 20 6 0.000000095 -0.000004401 -0.000001837 21 6 -0.000000511 -0.000004301 0.000001366 22 6 0.000001538 -0.000001643 0.000000279 23 6 0.000000226 0.000000280 -0.000001766 24 1 0.000000092 0.000002956 0.000000175 25 1 -0.000000211 0.000000193 0.000000005 26 1 0.000000444 -0.000003730 -0.000000164 27 1 0.000001289 -0.000006054 0.000000079 28 1 0.000001255 -0.000003507 -0.000000359 29 6 0.000000351 -0.000001660 0.000000998 30 1 -0.000000216 0.000000853 0.000000458 31 1 -0.000002761 0.000001582 0.000001415 32 1 -0.000001326 0.000002968 -0.000000465 33 1 -0.000001670 -0.000001854 0.000000739 34 1 -0.000000648 0.000001531 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.006682422 RMS 0.001095111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003199085 RMS 0.000384232 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 8 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.83D-08 DEPred=-1.34D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.72D-03 DXMaxT set to 4.45D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00083 0.00099 0.00175 0.00208 0.00246 Eigenvalues --- 0.00265 0.01033 0.01436 0.01875 0.01980 Eigenvalues --- 0.02090 0.02112 0.02137 0.02143 0.02152 Eigenvalues --- 0.02170 0.02397 0.02730 0.02920 0.03089 Eigenvalues --- 0.03489 0.04576 0.04647 0.05214 0.05399 Eigenvalues --- 0.05439 0.05474 0.05655 0.05742 0.05839 Eigenvalues --- 0.07151 0.07187 0.09973 0.11609 0.13134 Eigenvalues --- 0.13329 0.14642 0.14926 0.15696 0.15955 Eigenvalues --- 0.15988 0.15999 0.16000 0.16003 0.16010 Eigenvalues --- 0.16013 0.16025 0.16048 0.16135 0.16172 Eigenvalues --- 0.16235 0.16582 0.16855 0.16947 0.17291 Eigenvalues --- 0.18305 0.19037 0.19761 0.19911 0.20013 Eigenvalues --- 0.21137 0.21999 0.22006 0.23451 0.23888 Eigenvalues --- 0.28457 0.31685 0.33437 0.33841 0.33866 Eigenvalues --- 0.33888 0.34031 0.34043 0.34058 0.34094 Eigenvalues --- 0.34121 0.34131 0.34143 0.34292 0.34388 Eigenvalues --- 0.34521 0.34797 0.34947 0.35118 0.35124 Eigenvalues --- 0.35128 0.35153 0.35604 0.41359 0.41435 Eigenvalues --- 0.44705 0.45547 0.46258 0.46360 0.58496 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.22036166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25800 -0.25843 -0.00833 0.00877 Iteration 1 RMS(Cart)= 0.00009440 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52754 0.00000 0.00000 0.00000 0.00000 2.52754 R2 2.83919 0.00000 0.00000 -0.00001 0.00000 2.83919 R3 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R4 2.86310 0.00000 0.00000 0.00001 0.00001 2.86311 R5 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R6 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 R7 2.91957 0.00000 0.00001 -0.00001 0.00000 2.91957 R8 3.62812 0.00000 -0.00001 0.00001 0.00000 3.62812 R9 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R10 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R11 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 R12 3.58262 0.00000 -0.00001 0.00000 -0.00001 3.58261 R13 3.57995 0.00000 0.00001 0.00000 0.00001 3.57996 R14 3.58258 0.00000 0.00001 0.00000 0.00001 3.58259 R15 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R16 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R17 2.07140 0.00000 0.00000 0.00000 0.00000 2.07141 R18 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R19 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R20 2.07174 0.00000 0.00000 0.00000 0.00000 2.07173 R21 2.66167 0.00000 0.00000 0.00000 0.00000 2.66167 R22 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R23 2.63645 0.00000 0.00000 0.00000 0.00000 2.63645 R24 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R25 2.63904 0.00000 0.00000 0.00000 0.00000 2.63904 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63953 0.00000 0.00000 0.00000 0.00000 2.63953 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R33 2.07632 0.00000 0.00000 0.00000 0.00000 2.07631 R34 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 A1 2.18745 0.00001 0.00002 0.00002 0.00003 2.18749 A2 2.07103 0.00000 0.00000 -0.00001 -0.00002 2.07101 A3 2.02457 0.00000 -0.00001 -0.00001 -0.00002 2.02456 A4 2.18149 0.00005 -0.00001 -0.00002 -0.00002 2.18147 A5 2.05143 0.00015 0.00000 0.00001 0.00001 2.05144 A6 2.04475 -0.00004 0.00000 0.00001 0.00001 2.04476 A7 1.88531 0.00003 0.00000 0.00000 0.00000 1.88532 A8 1.94771 -0.00034 0.00003 0.00001 0.00004 1.94775 A9 1.94772 0.00038 -0.00003 -0.00001 -0.00004 1.94768 A10 1.90118 -0.00110 0.00002 -0.00004 -0.00002 1.90116 A11 1.81303 0.00112 -0.00005 0.00002 -0.00003 1.81300 A12 1.96194 -0.00003 0.00002 0.00002 0.00004 1.96198 A13 1.93312 0.00000 -0.00001 0.00000 -0.00001 1.93312 A14 1.94666 0.00000 -0.00003 0.00000 -0.00003 1.94663 A15 1.94062 0.00000 0.00002 0.00002 0.00003 1.94065 A16 1.88872 0.00000 0.00001 0.00000 0.00000 1.88872 A17 1.87027 0.00000 0.00001 -0.00001 0.00000 1.87027 A18 1.88160 0.00000 0.00001 -0.00001 0.00000 1.88160 A19 1.92977 0.00000 0.00003 0.00001 0.00004 1.92981 A20 1.90174 0.00000 -0.00001 -0.00003 -0.00004 1.90169 A21 1.90109 0.00000 -0.00003 0.00000 -0.00003 1.90106 A22 1.90944 0.00000 0.00002 0.00002 0.00004 1.90947 A23 1.91410 0.00000 -0.00001 -0.00001 -0.00002 1.91408 A24 1.90752 0.00000 0.00000 0.00000 0.00001 1.90753 A25 1.93920 0.00000 0.00000 0.00000 0.00000 1.93920 A26 1.93421 0.00000 0.00001 0.00000 0.00001 1.93422 A27 1.96172 0.00000 -0.00002 0.00000 -0.00002 1.96170 A28 1.87276 0.00000 0.00001 0.00000 0.00001 1.87276 A29 1.87902 0.00000 0.00000 0.00001 0.00000 1.87903 A30 1.87309 0.00000 -0.00001 0.00000 -0.00001 1.87308 A31 1.93991 0.00000 -0.00002 0.00002 0.00000 1.93992 A32 1.95017 0.00000 -0.00001 -0.00003 -0.00004 1.95013 A33 1.93626 0.00000 0.00004 0.00001 0.00004 1.93630 A34 1.87714 0.00000 -0.00001 0.00000 -0.00001 1.87713 A35 1.88440 0.00000 0.00000 0.00000 0.00000 1.88440 A36 1.87286 0.00000 0.00001 0.00000 0.00001 1.87287 A37 2.10529 0.00000 0.00001 0.00000 0.00001 2.10530 A38 2.13215 0.00000 -0.00001 0.00000 -0.00001 2.13214 A39 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 A40 2.12269 0.00000 0.00000 0.00000 0.00000 2.12269 A41 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A42 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08739 0.00000 0.00000 0.00000 0.00000 2.08739 A47 2.09756 0.00000 0.00000 0.00000 0.00000 2.09755 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A50 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A51 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A52 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A53 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A54 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 A55 1.94594 0.00000 -0.00001 0.00000 -0.00001 1.94592 A56 1.94136 0.00000 0.00000 0.00000 0.00000 1.94136 A57 1.94612 0.00000 0.00001 0.00001 0.00001 1.94613 A58 1.85874 0.00000 0.00000 0.00000 0.00000 1.85875 A59 1.88425 0.00000 -0.00001 0.00000 -0.00001 1.88425 A60 1.88372 0.00000 0.00001 0.00000 0.00001 1.88373 D1 3.07724 0.00081 -0.00002 0.00002 0.00000 3.07725 D2 0.05184 -0.00081 0.00005 -0.00001 0.00004 0.05188 D3 -0.08257 0.00081 -0.00003 0.00001 -0.00002 -0.08260 D4 -3.10797 -0.00081 0.00004 -0.00003 0.00002 -3.10796 D5 2.09147 0.00000 -0.00003 -0.00001 -0.00004 2.09143 D6 -2.11978 0.00000 -0.00004 -0.00001 -0.00005 -2.11983 D7 -0.01607 0.00000 -0.00002 -0.00001 -0.00003 -0.01610 D8 -1.03233 0.00000 -0.00003 0.00000 -0.00002 -1.03235 D9 1.03961 0.00000 -0.00003 0.00000 -0.00003 1.03958 D10 -3.13987 0.00000 -0.00002 0.00000 -0.00001 -3.13988 D11 0.61086 -0.00320 0.00000 0.00000 0.00000 0.61086 D12 -1.47854 -0.00165 -0.00004 0.00004 0.00000 -1.47853 D13 2.59325 -0.00164 -0.00007 0.00002 -0.00005 2.59319 D14 -2.64652 -0.00158 -0.00007 0.00003 -0.00004 -2.64656 D15 1.54727 -0.00003 -0.00011 0.00007 -0.00004 1.54723 D16 -0.66414 -0.00002 -0.00014 0.00005 -0.00009 -0.66423 D17 1.03497 -0.00037 0.00000 -0.00003 -0.00003 1.03495 D18 3.13976 -0.00037 -0.00002 -0.00003 -0.00005 3.13972 D19 -1.04256 -0.00037 -0.00002 -0.00003 -0.00005 -1.04260 D20 -1.04503 0.00052 -0.00004 -0.00001 -0.00004 -1.04508 D21 1.05976 0.00052 -0.00005 -0.00001 -0.00006 1.05969 D22 -3.12256 0.00052 -0.00005 -0.00001 -0.00006 -3.12262 D23 -3.04458 -0.00016 0.00000 -0.00002 -0.00002 -3.04460 D24 -0.93979 -0.00016 -0.00002 -0.00002 -0.00004 -0.93983 D25 1.16108 -0.00016 -0.00002 -0.00002 -0.00004 1.16104 D26 1.13461 -0.00034 0.00009 -0.00003 0.00005 1.13466 D27 -0.96453 -0.00034 0.00005 -0.00004 0.00001 -0.96452 D28 -3.04410 -0.00034 0.00007 -0.00003 0.00004 -3.04406 D29 -3.12159 0.00050 0.00005 -0.00002 0.00002 -3.12157 D30 1.06246 0.00050 0.00001 -0.00003 -0.00002 1.06243 D31 -1.01712 0.00050 0.00003 -0.00002 0.00001 -1.01711 D32 -1.06902 -0.00016 0.00005 -0.00005 0.00000 -1.06902 D33 3.11503 -0.00016 0.00001 -0.00006 -0.00004 3.11499 D34 1.03545 -0.00016 0.00003 -0.00005 -0.00001 1.03544 D35 3.12760 0.00000 -0.00009 -0.00005 -0.00013 3.12747 D36 -1.07516 0.00000 -0.00006 -0.00005 -0.00011 -1.07527 D37 1.02067 0.00000 -0.00007 -0.00005 -0.00013 1.02055 D38 -1.06107 0.00000 -0.00007 -0.00007 -0.00013 -1.06120 D39 1.01937 0.00000 -0.00004 -0.00007 -0.00011 1.01925 D40 3.11519 0.00000 -0.00005 -0.00007 -0.00013 3.11507 D41 1.03090 0.00000 -0.00006 -0.00005 -0.00011 1.03079 D42 3.11133 0.00000 -0.00004 -0.00006 -0.00010 3.11124 D43 -1.07602 0.00000 -0.00005 -0.00006 -0.00011 -1.07613 D44 3.11306 0.00000 0.00001 -0.00005 -0.00003 3.11302 D45 -1.07304 0.00000 -0.00001 -0.00005 -0.00007 -1.07311 D46 1.01613 0.00000 0.00001 -0.00007 -0.00006 1.01607 D47 1.00143 0.00000 -0.00003 -0.00005 -0.00008 1.00135 D48 3.09852 0.00000 -0.00006 -0.00006 -0.00012 3.09841 D49 -1.09549 0.00000 -0.00003 -0.00008 -0.00011 -1.09560 D50 -1.09457 0.00000 -0.00002 -0.00006 -0.00008 -1.09465 D51 1.00252 0.00000 -0.00005 -0.00007 -0.00012 1.00240 D52 3.09169 0.00000 -0.00003 -0.00008 -0.00011 3.09158 D53 1.21014 0.00000 0.00004 0.00000 0.00004 1.21019 D54 -1.92117 0.00000 0.00009 -0.00001 0.00008 -1.92109 D55 -2.95896 0.00000 0.00005 0.00002 0.00007 -2.95889 D56 0.19292 0.00000 0.00011 0.00000 0.00011 0.19302 D57 -0.86582 0.00000 0.00007 0.00004 0.00011 -0.86571 D58 2.28606 0.00000 0.00012 0.00002 0.00014 2.28620 D59 -3.13084 0.00000 0.00004 0.00002 0.00006 -3.13078 D60 0.01413 0.00000 0.00004 0.00002 0.00006 0.01419 D61 0.00096 0.00000 -0.00001 0.00003 0.00003 0.00099 D62 -3.13725 0.00000 -0.00001 0.00003 0.00003 -3.13723 D63 3.13147 0.00000 -0.00004 -0.00003 -0.00007 3.13141 D64 -0.01257 0.00000 -0.00005 -0.00002 -0.00007 -0.01264 D65 -0.00017 0.00000 0.00001 -0.00004 -0.00003 -0.00020 D66 3.13897 0.00000 0.00000 -0.00003 -0.00003 3.13894 D67 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D68 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14023 D69 3.13716 0.00000 0.00000 -0.00001 -0.00001 3.13715 D70 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D71 0.00042 0.00000 0.00000 -0.00002 -0.00001 0.00041 D72 -3.13991 0.00000 -0.00001 0.00001 0.00001 -3.13991 D73 3.13955 0.00000 0.00000 -0.00002 -0.00002 3.13953 D74 -0.00079 0.00000 0.00000 0.00001 0.00000 -0.00079 D75 0.00036 0.00000 0.00000 0.00001 0.00001 0.00036 D76 -3.13999 0.00000 0.00000 0.00002 0.00002 -3.13997 D77 3.14069 0.00000 0.00001 -0.00002 -0.00001 3.14068 D78 0.00034 0.00000 0.00001 -0.00001 0.00000 0.00034 D79 -0.00048 0.00000 -0.00001 0.00002 0.00002 -0.00047 D80 -3.13965 0.00000 0.00000 0.00002 0.00002 -3.13963 D81 3.13987 0.00000 -0.00001 0.00001 0.00000 3.13987 D82 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.394977D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3375 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0935 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1016 -DE/DX = 0.0 ! ! R7 R(3,5) 1.545 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9199 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0969 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8958 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8944 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8958 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.3317 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.6611 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.9996 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.9903 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.5381 -DE/DX = 0.0002 ! ! A6 A(3,2,34) 117.1557 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0205 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.5957 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.5964 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 108.9294 -DE/DX = -0.0011 ! ! A11 A(4,3,9) 103.8789 -DE/DX = 0.0011 ! ! A12 A(5,3,9) 112.4109 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.7599 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5355 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1893 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.2157 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1584 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8075 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5677 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9614 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9243 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4026 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6696 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.293 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1077 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8218 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3981 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3011 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.66 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3204 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1489 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7367 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9394 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.552 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9683 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.307 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6242 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1631 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2103 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6211 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8532 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5255 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9752 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9559 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0688 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5985 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1811 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2204 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0302 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0757 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8941 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5648 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7664 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6687 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.494 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.2316 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5042 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4981 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9598 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9294 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 176.3131 -DE/DX = 0.0008 ! ! D2 D(29,1,2,34) 2.9705 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) -4.7311 -DE/DX = 0.0008 ! ! D4 D(33,1,2,34) -178.0737 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 119.8326 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.4543 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.9207 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.148 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.5652 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.9013 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.9998 -DE/DX = -0.0032 ! ! D12 D(1,2,3,5) -84.7138 -DE/DX = -0.0017 ! ! D13 D(1,2,3,9) 148.5821 -DE/DX = -0.0016 ! ! D14 D(34,2,3,4) -151.6345 -DE/DX = -0.0016 ! ! D15 D(34,2,3,5) 88.6518 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -38.0523 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.2996 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) 179.8952 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -59.7341 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -59.8761 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 60.7196 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) -178.9097 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -174.4415 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -53.8458 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 66.5249 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 65.0082 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -55.2634 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -174.4144 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -178.8542 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 60.8742 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -58.2768 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -61.2504 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 178.478 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 59.327 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 179.1982 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.6018 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.4802 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.7946 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.4054 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.4874 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.0663 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.2663 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.6516 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.3649 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.4805 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.2202 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.3777 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.5323 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.767 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.7142 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.4403 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.141 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 69.3362 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -110.0747 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -169.5357 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 11.0534 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -49.6078 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 130.9813 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.384 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8094 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0553 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7514 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4202 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7201 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0098 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8499 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0633 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9222 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7458 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1131 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0241 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9039 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8829 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0451 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0204 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9083 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9484 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0197 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0276 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8888 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9013 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00618980 RMS(Int)= 0.00512149 Iteration 2 RMS(Cart)= 0.00013907 RMS(Int)= 0.00512132 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00512132 Iteration 1 RMS(Cart)= 0.00377529 RMS(Int)= 0.00310398 Iteration 2 RMS(Cart)= 0.00229841 RMS(Int)= 0.00345455 Iteration 3 RMS(Cart)= 0.00139705 RMS(Int)= 0.00394549 Iteration 4 RMS(Cart)= 0.00084826 RMS(Int)= 0.00431179 Iteration 5 RMS(Cart)= 0.00051469 RMS(Int)= 0.00455269 Iteration 6 RMS(Cart)= 0.00031216 RMS(Int)= 0.00470450 Iteration 7 RMS(Cart)= 0.00018927 RMS(Int)= 0.00479842 Iteration 8 RMS(Cart)= 0.00011475 RMS(Int)= 0.00485601 Iteration 9 RMS(Cart)= 0.00006956 RMS(Int)= 0.00489114 Iteration 10 RMS(Cart)= 0.00004216 RMS(Int)= 0.00491252 Iteration 11 RMS(Cart)= 0.00002555 RMS(Int)= 0.00492550 Iteration 12 RMS(Cart)= 0.00001549 RMS(Int)= 0.00493339 Iteration 13 RMS(Cart)= 0.00000939 RMS(Int)= 0.00493817 Iteration 14 RMS(Cart)= 0.00000569 RMS(Int)= 0.00494107 Iteration 15 RMS(Cart)= 0.00000345 RMS(Int)= 0.00494282 Iteration 16 RMS(Cart)= 0.00000209 RMS(Int)= 0.00494389 Iteration 17 RMS(Cart)= 0.00000127 RMS(Int)= 0.00494454 Iteration 18 RMS(Cart)= 0.00000077 RMS(Int)= 0.00494493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020990 -0.306561 0.015390 2 6 0 0.018287 0.270891 1.221882 3 6 0 1.141986 0.170621 2.233212 4 1 0 2.096909 0.239050 1.688087 5 6 0 1.074264 -1.138834 3.050324 6 1 0 1.144295 -2.012456 2.391079 7 1 0 1.886375 -1.197501 3.784459 8 1 0 0.124636 -1.218609 3.593488 9 14 0 1.202768 1.731053 3.350103 10 6 0 -0.356461 1.843685 4.422629 11 1 0 -0.324384 2.724563 5.074721 12 1 0 -1.253515 1.932659 3.798203 13 1 0 -0.489084 0.962286 5.060651 14 6 0 1.323660 3.269811 2.251704 15 1 0 1.331563 4.185932 2.853787 16 1 0 2.237060 3.264917 1.645077 17 1 0 0.473908 3.326166 1.561304 18 6 0 2.735742 1.632538 4.461158 19 6 0 4.027451 1.761897 3.914697 20 6 0 5.170123 1.680050 4.710966 21 6 0 5.048748 1.466272 6.085681 22 6 0 3.781098 1.335347 6.653413 23 6 0 2.642680 1.417747 5.848295 24 1 0 1.665497 1.314403 6.314288 25 1 0 3.677527 1.170223 7.723126 26 1 0 5.936805 1.403504 6.709508 27 1 0 6.154265 1.785096 4.260767 28 1 0 4.149319 1.933271 2.846457 29 6 0 -1.127947 -0.301879 -0.952721 30 1 0 -0.853333 0.180475 -1.901081 31 1 0 -1.442088 -1.324777 -1.202382 32 1 0 -1.995770 0.227085 -0.543508 33 1 0 0.928005 -0.815032 -0.320236 34 1 0 -0.917502 0.726738 1.556887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337565 0.000000 3 C 2.530429 1.515105 0.000000 4 H 2.721222 2.130500 1.101690 0.000000 5 C 3.318567 2.538821 1.544970 2.190903 0.000000 6 H 3.133017 2.801534 2.188779 2.543807 1.096688 7 H 4.298758 3.494672 2.198236 2.550055 1.096321 8 H 3.693963 2.802577 2.194383 3.105670 1.096898 9 Si 4.082742 2.839788 1.919919 2.405797 2.888362 10 C 4.918311 3.585931 3.136564 4.008940 3.581287 11 H 5.907946 4.580644 4.092314 4.848682 4.580419 12 H 4.576914 3.319094 3.360417 4.306534 3.925805 13 H 5.227314 3.933395 3.358800 4.310988 3.301542 14 C 4.414576 3.429002 3.104565 3.178221 4.487332 15 H 5.473262 4.440197 4.067404 4.185987 5.334601 16 H 4.508026 3.750498 3.334629 3.029416 4.766533 17 H 3.973876 3.107652 3.294731 3.490056 4.744874 18 C 5.558313 4.442022 3.104997 3.168571 3.525829 19 C 5.961111 5.054478 3.699386 3.317205 4.228794 20 C 7.246284 6.379722 4.964225 4.545209 5.242128 21 C 8.078968 7.098663 5.637643 5.436751 5.638838 22 C 7.803693 6.692783 5.278227 5.356568 5.141087 23 C 6.623389 5.441178 4.108069 4.358271 4.101790 24 H 6.708804 5.452965 4.270537 4.769092 4.125700 25 H 8.657965 7.514321 6.129220 6.307705 5.826132 26 H 9.095736 8.150197 6.674392 6.427708 6.595257 27 H 7.746956 7.012693 5.642734 5.046888 5.985061 28 H 5.484058 4.740061 3.539358 2.902515 4.351477 29 C 1.502437 2.524047 3.940307 4.203114 4.644846 30 H 2.162060 3.243577 4.590618 4.646449 5.474725 31 H 2.158780 3.248985 4.551589 4.829582 4.944907 32 H 2.159738 2.678609 4.190332 4.661565 4.920008 33 H 1.092641 2.094026 2.745432 2.551624 3.389235 34 H 2.079588 1.093493 2.237895 3.056424 3.110924 6 7 8 9 10 6 H 0.000000 7 H 1.776610 0.000000 8 H 1.765131 1.772185 0.000000 9 Si 3.864843 3.038489 3.149939 0.000000 10 C 4.609695 3.832282 3.208827 1.895836 0.000000 11 H 5.638998 4.683462 4.236068 2.508697 1.096448 12 H 4.826326 4.433621 3.445532 2.504948 1.096598 13 H 4.317827 3.454873 2.699170 2.525736 1.096141 14 C 5.287149 4.756350 4.835696 1.894431 3.093470 15 H 6.218455 5.491386 5.586850 2.507857 3.285850 16 H 5.440709 4.961160 5.325471 2.515871 4.057221 17 H 5.444156 5.234601 4.990665 2.505079 3.327828 18 C 4.483739 3.031249 3.962293 1.895827 3.099644 19 C 4.987960 3.655026 4.921236 2.880721 4.413998 20 C 5.934962 4.463375 5.925194 4.194574 5.536519 21 C 6.402842 4.732009 6.137303 4.727056 5.667845 22 C 6.027272 4.270386 5.408840 4.209065 4.728023 23 C 5.095468 3.416276 4.286616 2.900426 3.347954 24 H 5.170225 3.571903 4.024073 3.028880 2.819013 25 H 6.706523 4.932286 5.948400 5.055917 5.255464 26 H 7.299710 5.632684 7.096927 5.814121 6.710349 27 H 6.558730 5.228541 6.769338 5.034834 6.513002 28 H 4.980592 3.975236 5.166283 2.996116 4.774348 29 C 4.389779 5.685873 4.803891 5.298994 5.838923 30 H 5.217481 6.459891 5.753621 5.848656 6.557626 31 H 4.480540 5.996953 5.046411 6.087568 6.546639 32 H 4.846376 5.985967 4.868356 5.258591 5.473869 33 H 2.971840 4.232408 4.015659 4.475425 5.586895 34 H 3.528466 4.065280 3.003027 2.952934 3.126470 11 12 13 14 15 11 H 0.000000 12 H 1.766322 0.000000 13 H 1.770013 1.766282 0.000000 14 C 3.314026 3.289600 4.062130 0.000000 15 H 3.132141 3.556936 4.310093 1.096286 0.000000 16 H 4.314560 4.312189 4.939647 1.096503 1.768946 17 H 3.652847 3.151122 4.331364 1.096314 1.773494 18 C 3.306561 4.055090 3.347855 3.091331 3.327939 19 C 4.605524 5.285010 4.727757 3.514234 3.777471 20 C 5.604723 6.493078 5.715251 4.834314 4.946018 21 C 5.610337 6.720758 5.654403 5.641668 5.626646 22 C 4.612718 5.818619 4.572803 5.399648 5.344456 23 C 3.333114 4.432645 3.261254 4.255047 4.283567 24 H 2.735819 3.903019 2.517502 4.521622 4.509131 25 H 5.044335 6.348346 4.949006 6.315491 6.189387 26 H 6.604560 7.775371 6.648718 6.681035 6.619421 27 H 6.596818 7.423674 6.741730 5.438333 5.567949 28 H 5.060169 5.486022 5.230703 3.181890 3.607531 29 C 6.792284 5.251686 6.177936 5.388477 6.378020 30 H 7.444057 5.975963 7.014957 5.615061 6.589858 31 H 7.553041 5.970955 6.735313 6.378896 7.383330 32 H 6.371454 4.723387 5.849549 5.300001 6.187506 33 H 6.572881 5.410210 5.841313 4.843280 5.936911 34 H 4.088796 2.567226 3.537709 3.460173 4.325074 16 17 18 19 20 16 H 0.000000 17 H 1.766203 0.000000 18 C 3.292970 4.048879 0.000000 19 C 3.258180 4.540161 1.408498 0.000000 20 C 4.529275 5.889355 2.447625 1.395149 0.000000 21 C 5.555148 6.697638 2.831380 2.417357 1.396522 22 C 5.584865 6.389870 2.446849 2.782661 2.412739 23 C 4.609077 5.169519 1.406749 2.403088 2.783933 24 H 5.092418 5.296974 2.163498 3.396633 3.871271 25 H 6.588275 7.271817 3.426533 3.869969 3.400128 26 H 6.542280 7.748799 3.918461 3.403682 2.158344 27 H 4.937226 6.475218 3.427788 2.154910 1.087313 28 H 2.621703 4.135266 2.167002 1.088741 2.140690 29 C 5.549222 4.695633 6.926771 7.384380 8.698913 30 H 5.624904 4.862617 7.447687 7.755400 9.069174 31 H 6.535246 5.739362 7.633850 8.101106 9.365789 32 H 5.651122 4.487076 7.029168 7.649212 9.003923 33 H 4.714028 4.571205 5.667472 5.846519 7.038039 34 H 4.049863 2.948401 4.754099 5.575248 6.922153 21 22 23 24 25 21 C 0.000000 22 C 1.395133 0.000000 23 C 2.418236 1.396782 0.000000 24 H 3.394364 2.142711 1.087528 0.000000 25 H 2.156181 1.087327 2.155730 2.460462 0.000000 26 H 1.087081 2.157514 3.404871 4.290478 2.487203 27 H 2.157343 3.399846 3.871229 4.958582 4.301190 28 H 3.394058 3.871177 3.398051 4.310246 4.958501 29 C 9.529796 9.199593 7.964205 7.951423 10.026465 30 H 10.013800 9.797502 8.591029 8.667329 10.683336 31 H 10.150703 9.801604 8.597605 8.551181 10.587737 32 H 9.752280 9.294952 7.986742 7.849619 10.070405 33 H 7.951141 7.835563 6.780574 7.006804 8.729077 34 H 7.526821 6.958580 5.618592 5.445192 7.702823 26 27 28 29 30 26 H 0.000000 27 H 2.487817 0.000000 28 H 4.289396 2.458055 0.000000 29 C 10.560720 9.196007 6.875986 0.000000 30 H 11.033767 9.468348 7.116034 1.098848 0.000000 31 H 11.157490 9.860116 7.633597 1.098788 1.760852 32 H 10.812768 9.588094 7.222538 1.095616 1.774920 33 H 8.912198 7.420246 5.287530 2.211403 2.581331 34 H 8.601689 7.644670 5.365761 2.720380 3.501437 31 32 33 34 31 H 0.000000 32 H 1.774530 0.000000 33 H 2.579799 3.111964 0.000000 34 H 3.478141 2.413291 3.050662 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1857945 0.2929542 0.2857670 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.9766739669 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.003294 0.002273 -0.002127 Rot= 1.000000 -0.000204 0.000095 -0.000101 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939228443 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001950631 0.003526713 -0.001953391 2 6 -0.004092370 -0.009602143 0.002936938 3 6 0.000607112 0.011664824 0.000635521 4 1 0.000371431 -0.007547429 -0.000365811 5 6 0.001220167 0.000323167 -0.001753962 6 1 -0.000014435 -0.000182837 0.000074865 7 1 0.000012793 0.000019567 -0.000070499 8 1 0.000021878 0.000369815 -0.000245540 9 14 -0.000743034 -0.000249413 0.001003319 10 6 0.000055507 0.000290958 0.000146895 11 1 -0.000096959 0.000004506 0.000057277 12 1 0.000003456 0.000000633 -0.000001192 13 1 0.000023174 -0.000010276 -0.000007663 14 6 0.000035335 -0.000098277 -0.000127432 15 1 0.000020869 -0.000044215 0.000020607 16 1 0.000018046 0.000049497 -0.000024628 17 1 0.000011844 0.000019455 0.000005684 18 6 0.000020988 0.000080573 -0.000011999 19 6 0.000001203 -0.000017122 0.000051259 20 6 0.000016872 -0.000014304 -0.000007387 21 6 0.000005073 -0.000001010 -0.000003864 22 6 -0.000001771 -0.000009917 -0.000005552 23 6 0.000015498 -0.000009861 0.000007164 24 1 -0.000003556 0.000012554 0.000000823 25 1 0.000001093 -0.000000368 0.000002369 26 1 0.000001782 -0.000001645 -0.000000464 27 1 0.000004830 -0.000006802 0.000001522 28 1 0.000023282 0.000013122 -0.000009351 29 6 0.000090831 0.000237969 -0.000121925 30 1 -0.000060896 -0.000026068 -0.000005025 31 1 0.000077686 0.000017100 0.000051698 32 1 0.000020080 -0.000004381 0.000000273 33 1 0.000031096 0.000103814 -0.000088491 34 1 0.000350463 0.001091802 -0.000192040 ------------------------------------------------------------------- Cartesian Forces: Max 0.011664824 RMS 0.001825407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986519 RMS 0.000654567 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 9 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00083 0.00099 0.00175 0.00208 0.00246 Eigenvalues --- 0.00265 0.01035 0.01436 0.01875 0.01980 Eigenvalues --- 0.02090 0.02112 0.02137 0.02143 0.02152 Eigenvalues --- 0.02170 0.02397 0.02743 0.02922 0.03088 Eigenvalues --- 0.03449 0.04627 0.04645 0.05213 0.05403 Eigenvalues --- 0.05437 0.05474 0.05655 0.05743 0.05840 Eigenvalues --- 0.07151 0.07187 0.09971 0.11601 0.13123 Eigenvalues --- 0.13333 0.14641 0.14927 0.15689 0.15950 Eigenvalues --- 0.15984 0.15999 0.16000 0.16003 0.16008 Eigenvalues --- 0.16011 0.16023 0.16045 0.16134 0.16151 Eigenvalues --- 0.16231 0.16580 0.16867 0.16923 0.17306 Eigenvalues --- 0.18296 0.19036 0.19761 0.19910 0.20013 Eigenvalues --- 0.21135 0.21999 0.22006 0.23451 0.23888 Eigenvalues --- 0.28453 0.31685 0.33437 0.33841 0.33866 Eigenvalues --- 0.33888 0.34031 0.34043 0.34058 0.34094 Eigenvalues --- 0.34121 0.34131 0.34143 0.34292 0.34388 Eigenvalues --- 0.34521 0.34798 0.34947 0.35118 0.35124 Eigenvalues --- 0.35128 0.35153 0.35604 0.41359 0.41435 Eigenvalues --- 0.44705 0.45547 0.46258 0.46360 0.58496 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.77433125D-04 EMin= 8.28660444D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02584975 RMS(Int)= 0.00055328 Iteration 2 RMS(Cart)= 0.00066709 RMS(Int)= 0.00006251 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00006251 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52763 0.00025 0.00000 -0.00044 -0.00044 2.52719 R2 2.83919 -0.00005 0.00000 0.00018 0.00018 2.83938 R3 2.06479 0.00001 0.00000 -0.00004 -0.00004 2.06475 R4 2.86313 0.00048 0.00000 0.00407 0.00407 2.86720 R5 2.06640 0.00010 0.00000 -0.00017 -0.00017 2.06623 R6 2.08189 0.00004 0.00000 0.00018 0.00018 2.08207 R7 2.91957 -0.00156 0.00000 0.00055 0.00055 2.92012 R8 3.62812 0.00063 0.00000 -0.00220 -0.00220 3.62592 R9 2.07244 0.00010 0.00000 -0.00014 -0.00014 2.07230 R10 2.07175 -0.00004 0.00000 0.00009 0.00009 2.07184 R11 2.07284 -0.00017 0.00000 -0.00021 -0.00021 2.07263 R12 3.58261 0.00014 0.00000 0.00003 0.00003 3.58264 R13 3.57996 0.00002 0.00000 0.00024 0.00024 3.58020 R14 3.58259 0.00008 0.00000 -0.00028 -0.00028 3.58231 R15 2.07199 0.00003 0.00000 0.00010 0.00010 2.07208 R16 2.07227 0.00000 0.00000 -0.00010 -0.00010 2.07217 R17 2.07141 0.00000 0.00000 -0.00004 -0.00004 2.07137 R18 2.07168 -0.00002 0.00000 0.00000 0.00000 2.07168 R19 2.07209 0.00003 0.00000 -0.00004 -0.00004 2.07205 R20 2.07173 -0.00001 0.00000 0.00015 0.00015 2.07188 R21 2.66168 0.00003 0.00000 -0.00004 -0.00004 2.66163 R22 2.65837 0.00001 0.00000 -0.00001 -0.00001 2.65836 R23 2.63645 0.00001 0.00000 0.00002 0.00002 2.63647 R24 2.05742 0.00001 0.00000 0.00005 0.00005 2.05747 R25 2.63904 -0.00001 0.00000 -0.00004 -0.00004 2.63900 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63642 0.00000 0.00000 0.00002 0.00002 2.63644 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.63954 0.00001 0.00000 0.00000 0.00000 2.63954 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 -0.00002 -0.00002 2.05511 R32 2.07652 -0.00002 0.00000 -0.00017 -0.00017 2.07635 R33 2.07641 -0.00005 0.00000 -0.00006 -0.00006 2.07635 R34 2.07041 -0.00002 0.00000 -0.00012 -0.00012 2.07030 A1 2.18747 -0.00001 0.00000 -0.00084 -0.00084 2.18663 A2 2.07105 0.00004 0.00000 0.00063 0.00063 2.07169 A3 2.02453 -0.00004 0.00000 0.00021 0.00021 2.02474 A4 2.17976 0.00016 0.00000 -0.00053 -0.00080 2.17896 A5 2.04659 0.00041 0.00000 0.00277 0.00250 2.04908 A6 2.04631 -0.00024 0.00000 0.00360 0.00333 2.04964 A7 1.88438 0.00036 0.00000 0.00148 0.00090 1.88527 A8 1.95693 -0.00087 0.00000 -0.00810 -0.00817 1.94876 A9 1.93692 0.00093 0.00000 0.01326 0.01319 1.95011 A10 1.93086 -0.00262 0.00000 -0.02999 -0.03001 1.90085 A11 1.78229 0.00235 0.00000 0.02791 0.02782 1.81011 A12 1.96338 0.00008 0.00000 -0.00206 -0.00195 1.96143 A13 1.93311 0.00036 0.00000 0.00057 0.00057 1.93368 A14 1.94663 0.00000 0.00000 0.00046 0.00046 1.94709 A15 1.94066 -0.00064 0.00000 -0.00133 -0.00133 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2.09032 -0.00001 0.00000 -0.00002 -0.00002 2.09030 A54 2.07116 0.00000 0.00000 0.00006 0.00006 2.07121 A55 1.94590 0.00012 0.00000 0.00003 0.00003 1.94593 A56 1.94136 -0.00014 0.00000 0.00020 0.00020 1.94156 A57 1.94610 -0.00001 0.00000 -0.00044 -0.00044 1.94567 A58 1.85876 0.00000 0.00000 0.00000 0.00000 1.85876 A59 1.88427 -0.00002 0.00000 0.00021 0.00021 1.88448 A60 1.88374 0.00005 0.00000 0.00002 0.00002 1.88376 D1 3.05526 0.00135 0.00000 0.02065 0.02064 3.07590 D2 0.07386 -0.00114 0.00000 -0.02379 -0.02378 0.05008 D3 -0.10458 0.00121 0.00000 0.02135 0.02135 -0.08323 D4 -3.08598 -0.00127 0.00000 -0.02308 -0.02307 -3.10905 D5 2.09143 -0.00005 0.00000 0.00295 0.00295 2.09438 D6 -2.11983 -0.00006 0.00000 0.00310 0.00310 -2.11673 D7 -0.01610 -0.00009 0.00000 0.00296 0.00296 -0.01314 D8 -1.03235 0.00008 0.00000 0.00225 0.00225 -1.03010 D9 1.03958 0.00007 0.00000 0.00240 0.00240 1.04198 D10 -3.13988 0.00004 0.00000 0.00227 0.00227 -3.13761 D11 0.69813 -0.00499 0.00000 0.00000 0.00000 0.69812 D12 -1.43324 -0.00140 0.00000 0.04176 0.04176 -1.39148 D13 2.63792 -0.00155 0.00000 0.04031 0.04033 2.67825 D14 -2.60364 -0.00245 0.00000 0.04436 0.04436 -2.55928 D15 1.54818 0.00114 0.00000 0.08612 0.08613 1.63430 D16 -0.66384 0.00098 0.00000 0.08467 0.08469 -0.57915 D17 1.04514 -0.00091 0.00000 -0.01409 -0.01400 1.03114 D18 -3.13327 -0.00079 0.00000 -0.01402 -0.01393 3.13599 D19 -1.03241 -0.00088 0.00000 -0.01374 -0.01365 -1.04605 D20 -1.05951 0.00103 0.00000 0.01035 0.01026 -1.04925 D21 1.04526 0.00116 0.00000 0.01042 0.01033 1.05559 D22 -3.13705 0.00106 0.00000 0.01070 0.01061 -3.12645 D23 -3.04037 -0.00030 0.00000 -0.00439 -0.00439 -3.04476 D24 -0.93560 -0.00018 0.00000 -0.00432 -0.00431 -0.93991 D25 1.16527 -0.00027 0.00000 -0.00404 -0.00403 1.16123 D26 1.14375 -0.00081 0.00000 0.00246 0.00238 1.14613 D27 -0.95543 -0.00083 0.00000 0.00269 0.00260 -0.95283 D28 -3.03498 -0.00078 0.00000 0.00266 0.00257 -3.03240 D29 -3.13496 0.00122 0.00000 0.02422 0.02432 -3.11064 D30 1.04904 0.00120 0.00000 0.02444 0.02454 1.07359 D31 -1.03050 0.00124 0.00000 0.02441 0.02451 -1.00599 D32 -1.06471 -0.00045 0.00000 0.00429 0.00428 -1.06043 D33 3.11929 -0.00047 0.00000 0.00452 0.00450 3.12380 D34 1.03975 -0.00042 0.00000 0.00449 0.00447 1.04422 D35 3.12747 0.00005 0.00000 0.00554 0.00554 3.13301 D36 -1.07527 0.00007 0.00000 0.00621 0.00621 -1.06905 D37 1.02055 0.00004 0.00000 0.00583 0.00583 1.02638 D38 -1.06120 -0.00003 0.00000 0.00597 0.00597 -1.05523 D39 1.01925 -0.00001 0.00000 0.00664 0.00664 1.02589 D40 3.11507 -0.00005 0.00000 0.00626 0.00626 3.12133 D41 1.03079 -0.00002 0.00000 0.00571 0.00571 1.03650 D42 3.11124 0.00000 0.00000 0.00638 0.00638 3.11761 D43 -1.07613 -0.00004 0.00000 0.00600 0.00600 -1.07014 D44 3.11302 0.00011 0.00000 0.00049 0.00049 3.11352 D45 -1.07311 0.00010 0.00000 0.00033 0.00033 -1.07278 D46 1.01607 0.00013 0.00000 0.00138 0.00138 1.01745 D47 1.00135 -0.00010 0.00000 0.00064 0.00064 1.00199 D48 3.09841 -0.00012 0.00000 0.00048 0.00048 3.09888 D49 -1.09560 -0.00009 0.00000 0.00152 0.00153 -1.09408 D50 -1.09465 0.00000 0.00000 0.00053 0.00053 -1.09412 D51 1.00240 -0.00002 0.00000 0.00037 0.00037 1.00277 D52 3.09158 0.00002 0.00000 0.00142 0.00142 3.09300 D53 1.21019 -0.00017 0.00000 -0.00974 -0.00974 1.20044 D54 -1.92109 -0.00015 0.00000 -0.01041 -0.01041 -1.93149 D55 -2.95889 0.00010 0.00000 -0.00995 -0.00995 -2.96884 D56 0.19302 0.00011 0.00000 -0.01062 -0.01062 0.18241 D57 -0.86571 0.00005 0.00000 -0.01033 -0.01033 -0.87604 D58 2.28620 0.00007 0.00000 -0.01100 -0.01100 2.27520 D59 -3.13078 0.00002 0.00000 -0.00045 -0.00045 -3.13123 D60 0.01419 0.00002 0.00000 -0.00114 -0.00114 0.01304 D61 0.00099 0.00001 0.00000 0.00018 0.00018 0.00117 D62 -3.13723 0.00000 0.00000 -0.00051 -0.00051 -3.13774 D63 3.13141 -0.00002 0.00000 0.00072 0.00072 3.13213 D64 -0.01264 -0.00002 0.00000 0.00101 0.00101 -0.01162 D65 -0.00020 -0.00001 0.00000 0.00008 0.00008 -0.00012 D66 3.13894 0.00000 0.00000 0.00037 0.00037 3.13931 D67 -0.00111 0.00000 0.00000 -0.00044 -0.00044 -0.00155 D68 -3.14023 0.00000 0.00000 -0.00049 -0.00049 -3.14073 D69 3.13715 0.00000 0.00000 0.00024 0.00024 3.13739 D70 -0.00197 0.00000 0.00000 0.00019 0.00019 -0.00178 D71 0.00041 0.00000 0.00000 0.00043 0.00043 0.00084 D72 -3.13991 0.00000 0.00000 -0.00013 -0.00013 -3.14004 D73 3.13953 0.00000 0.00000 0.00048 0.00048 3.14001 D74 -0.00079 0.00000 0.00000 -0.00007 -0.00007 -0.00086 D75 0.00036 0.00000 0.00000 -0.00017 -0.00017 0.00019 D76 -3.13997 0.00000 0.00000 -0.00052 -0.00052 -3.14049 D77 3.14068 0.00000 0.00000 0.00038 0.00038 3.14106 D78 0.00034 0.00000 0.00000 0.00004 0.00004 0.00038 D79 -0.00047 0.00000 0.00000 -0.00008 -0.00008 -0.00055 D80 -3.13963 0.00000 0.00000 -0.00037 -0.00037 -3.14001 D81 3.13987 0.00000 0.00000 0.00026 0.00026 3.14013 D82 0.00070 0.00000 0.00000 -0.00003 -0.00003 0.00068 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.135585 0.001800 NO RMS Displacement 0.025950 0.001200 NO Predicted change in Energy=-1.937404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016676 -0.335924 0.021255 2 6 0 0.019656 0.277690 1.209498 3 6 0 1.140201 0.188265 2.228543 4 1 0 2.098259 0.223770 1.685599 5 6 0 1.071548 -1.126405 3.037716 6 1 0 1.137884 -1.996331 2.373348 7 1 0 1.885190 -1.191953 3.769642 8 1 0 0.122640 -1.206325 3.581896 9 14 0 1.199403 1.738717 3.357352 10 6 0 -0.357939 1.838133 4.433947 11 1 0 -0.330053 2.716625 5.089524 12 1 0 -1.257312 1.923475 3.812448 13 1 0 -0.482898 0.953360 5.068806 14 6 0 1.313575 3.287586 2.272309 15 1 0 1.320853 4.197810 2.883277 16 1 0 2.225171 3.291103 1.663007 17 1 0 0.461449 3.348889 1.585140 18 6 0 2.735213 1.634906 4.463743 19 6 0 4.025513 1.760460 3.913140 20 6 0 5.170539 1.675268 4.705689 21 6 0 5.052959 1.462387 6.080851 22 6 0 3.786752 1.335205 6.652665 23 6 0 2.645977 1.420630 5.851204 24 1 0 1.670008 1.319828 6.320266 25 1 0 3.686174 1.170321 7.722702 26 1 0 5.942814 1.396891 6.701834 27 1 0 6.153503 1.776968 4.252165 28 1 0 4.144494 1.930825 2.844388 29 6 0 -1.120062 -0.319551 -0.961174 30 1 0 -0.816465 0.121103 -1.920822 31 1 0 -1.470089 -1.337381 -1.182004 32 1 0 -1.971586 0.254670 -0.579836 33 1 0 0.908489 -0.886780 -0.287030 34 1 0 -0.894663 0.796392 1.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337331 0.000000 3 C 2.531640 1.517257 0.000000 4 H 2.723286 2.133112 1.101783 0.000000 5 C 3.291907 2.533839 1.545262 2.169178 0.000000 6 H 3.089725 2.788575 2.189392 2.514790 1.096612 7 H 4.274873 3.492049 2.198863 2.528421 1.096369 8 H 3.667014 2.800210 2.193599 3.089367 1.096788 9 Si 4.102745 2.853012 1.918753 2.428531 2.885730 10 C 4.933427 3.602031 3.135329 4.023990 3.575105 11 H 5.926688 4.596227 4.091389 4.868032 4.576383 12 H 4.593591 3.333857 3.356751 4.321151 3.914788 13 H 5.233508 3.950107 3.359600 4.317495 3.296521 14 C 4.458589 3.444309 3.104475 3.216664 4.486396 15 H 5.517861 4.456679 4.066664 4.222770 5.332286 16 H 4.552815 3.761731 3.335354 3.070040 4.768128 17 H 4.027581 3.125468 3.296091 3.529250 4.744519 18 C 5.568690 4.450437 3.103700 3.180425 3.525078 19 C 5.967610 5.055212 3.692518 3.322298 4.222116 20 C 7.249215 6.380295 4.958937 4.546064 5.237674 21 C 8.081879 7.104064 5.636785 5.438995 5.640403 22 C 7.809081 6.703537 5.281340 5.362653 5.147787 23 C 6.632270 5.454292 4.112147 4.368608 4.108762 24 H 6.719566 5.470801 4.278239 4.781724 4.137312 25 H 8.662925 7.527414 6.134508 6.313798 5.836121 26 H 9.096807 8.154886 6.673545 6.428019 6.597122 27 H 7.747616 7.009260 5.634911 5.044273 5.977519 28 H 5.490638 4.734976 3.527258 2.905839 4.339012 29 C 1.502534 2.523385 3.942203 4.202165 4.630906 30 H 2.162096 3.243844 4.588059 4.638149 5.450502 31 H 2.158986 3.247627 4.557745 4.836677 4.930565 32 H 2.159467 2.677180 4.192209 4.657981 4.924907 33 H 1.092617 2.094185 2.745454 2.557369 3.337356 34 H 2.080864 1.093401 2.241948 3.052245 3.145802 6 7 8 9 10 6 H 0.000000 7 H 1.776268 0.000000 8 H 1.765055 1.772579 0.000000 9 Si 3.862982 3.037946 3.143742 0.000000 10 C 4.602898 3.828100 3.197760 1.895852 0.000000 11 H 5.634218 4.682561 4.226987 2.509176 1.096499 12 H 4.813819 4.425273 3.428276 2.505334 1.096547 13 H 4.311973 3.449353 2.691063 2.525074 1.096122 14 C 5.287803 4.757628 4.829967 1.894558 3.093146 15 H 6.217788 5.491236 5.579289 2.507317 3.284965 16 H 5.444606 4.965006 5.322558 2.516526 4.057300 17 H 5.445201 5.236252 4.985158 2.505587 3.327083 18 C 4.484094 3.032400 3.959266 1.895677 3.099964 19 C 4.982253 3.649427 4.913650 2.880325 4.414966 20 C 5.931506 4.459895 5.920116 4.194277 5.537548 21 C 6.405945 4.735185 6.137984 4.726912 5.668448 22 C 6.035577 4.279519 5.414307 4.209072 4.728013 23 C 5.103474 3.425972 4.291606 2.900527 3.347602 24 H 5.182493 3.586228 4.034163 3.029158 2.817696 25 H 6.718412 4.944751 5.957642 5.056025 5.255163 26 H 7.303226 5.635972 7.098252 5.813979 6.710999 27 H 6.551654 5.221668 6.761702 5.034408 6.514266 28 H 4.968313 3.963873 5.153730 2.995596 4.775687 29 C 4.362218 5.672146 4.792719 5.316582 5.860354 30 H 5.171354 6.434628 5.737934 5.877032 6.598599 31 H 4.458280 5.983130 5.024808 6.098714 6.546729 32 H 4.843253 5.990442 4.882652 5.268682 5.499929 33 H 2.891597 4.183738 3.960840 4.501042 5.596124 34 H 3.560248 4.097027 3.055684 2.946966 3.149744 11 12 13 14 15 11 H 0.000000 12 H 1.766301 0.000000 13 H 1.769999 1.766147 0.000000 14 C 3.311225 3.292762 4.061566 0.000000 15 H 3.128406 3.561305 4.307727 1.096286 0.000000 16 H 4.312796 4.314880 4.939448 1.096480 1.768889 17 H 3.647868 3.153862 4.332006 1.096393 1.773246 18 C 3.310222 4.055577 3.344674 3.091082 3.326674 19 C 4.611842 5.286298 4.723636 3.518388 3.783712 20 C 5.611441 6.494363 5.710898 4.837054 4.950201 21 C 5.615395 6.721441 5.650580 5.640864 5.624556 22 C 4.615172 5.818545 4.569937 5.395917 5.336989 23 C 3.334143 4.432272 3.258887 4.250802 4.275193 24 H 2.732400 3.901633 2.517033 4.514983 4.496397 25 H 5.045271 6.347864 4.946857 6.310216 6.179034 26 H 6.609849 7.776095 6.644793 6.680215 6.617329 27 H 6.604591 7.425294 6.736991 5.443042 5.575737 28 H 5.067513 5.487868 5.226492 3.190953 3.621282 29 C 6.815676 5.276123 6.195720 5.421203 6.414392 30 H 7.491214 6.026050 7.046901 5.669747 6.653347 31 H 7.554252 5.968502 6.730131 6.408696 7.413110 32 H 6.395115 4.752605 5.883155 5.303356 6.195293 33 H 6.589829 5.421619 5.831557 4.913211 6.006159 34 H 4.100827 2.588749 3.585667 3.415111 4.285226 16 17 18 19 20 16 H 0.000000 17 H 1.766386 0.000000 18 C 3.293516 4.048962 0.000000 19 C 3.263004 4.543704 1.408475 0.000000 20 C 4.532553 5.891890 2.447648 1.395162 0.000000 21 C 5.554992 6.697184 2.831387 2.417326 1.396500 22 C 5.582182 6.386891 2.446822 2.782597 2.412722 23 C 4.606163 5.166203 1.406743 2.403060 2.783965 24 H 5.087651 5.291420 2.163473 3.396589 3.871294 25 H 6.584234 7.267371 3.426511 3.869906 3.400099 26 H 6.542070 7.748304 3.918470 3.403680 2.158354 27 H 4.942483 6.479463 3.427777 2.154890 1.087311 28 H 2.632454 4.142636 2.167014 1.088766 2.140683 29 C 5.577969 4.737336 6.936337 7.386632 8.698523 30 H 5.669592 4.933907 7.461145 7.756762 9.064783 31 H 6.570532 5.774864 7.641565 8.109177 9.372242 32 H 5.644735 4.492324 7.035389 7.643260 8.998046 33 H 4.794893 4.652500 5.680287 5.862179 7.046730 34 H 3.997531 2.891345 4.754136 5.559775 6.911547 21 22 23 24 25 21 C 0.000000 22 C 1.395144 0.000000 23 C 2.418273 1.396784 0.000000 24 H 3.394407 2.142739 1.087518 0.000000 25 H 2.156171 1.087327 2.155729 2.460509 0.000000 26 H 1.087084 2.157505 3.404890 4.290502 2.487153 27 H 2.157371 3.399863 3.871259 4.958603 4.301204 28 H 3.394030 3.871139 3.398058 4.310235 4.958464 29 C 9.532660 9.207909 7.976200 7.968151 10.036400 30 H 10.013788 9.806545 8.607070 8.691088 10.694492 31 H 10.155684 9.806076 8.603176 8.555994 10.591006 32 H 9.755386 9.307796 8.002476 7.874463 10.088647 33 H 7.952680 7.834601 6.783872 7.007524 8.723703 34 H 7.530439 6.974931 5.636406 5.476048 7.727714 26 27 28 29 30 26 H 0.000000 27 H 2.487915 0.000000 28 H 4.289397 2.457972 0.000000 29 C 10.561822 9.191249 6.874739 0.000000 30 H 11.030217 9.456644 7.112906 1.098759 0.000000 31 H 11.161643 9.866535 7.643071 1.098755 1.760753 32 H 10.815041 9.575108 7.207026 1.095555 1.774933 33 H 8.910881 7.430344 5.311911 2.211615 2.580809 34 H 8.606015 7.626000 5.334770 2.721106 3.497837 31 32 33 34 31 H 0.000000 32 H 1.774466 0.000000 33 H 2.581018 3.111828 0.000000 34 H 3.483205 2.412878 3.052031 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1819719 0.2928576 0.2850853 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.6300914530 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001741 0.001833 0.001377 Rot= 1.000000 -0.000278 -0.000235 -0.000464 Ang= -0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939424572 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001599652 0.003141098 -0.001675976 2 6 -0.002587531 -0.005765401 0.002472350 3 6 0.000922145 0.006661878 -0.000486312 4 1 -0.000038089 -0.004252526 -0.000308613 5 6 0.000040483 0.000140386 -0.000111072 6 1 -0.000006479 -0.000044642 0.000018968 7 1 0.000017664 0.000030455 -0.000013006 8 1 0.000009102 -0.000044623 0.000011544 9 14 -0.000168823 0.000031048 0.000126703 10 6 0.000080754 0.000052923 0.000063618 11 1 -0.000000424 -0.000013367 -0.000019237 12 1 -0.000011086 -0.000013163 -0.000034711 13 1 -0.000014979 -0.000006935 -0.000006185 14 6 -0.000034295 0.000003103 -0.000028834 15 1 0.000001347 0.000017046 -0.000015622 16 1 0.000013099 -0.000029041 0.000006270 17 1 0.000022185 0.000050410 -0.000015079 18 6 0.000008008 -0.000005398 0.000033579 19 6 0.000031436 -0.000040149 -0.000017739 20 6 -0.000012132 0.000025703 -0.000025504 21 6 -0.000015445 -0.000042683 0.000018735 22 6 0.000013260 -0.000002704 0.000005137 23 6 -0.000001573 0.000000049 -0.000019857 24 1 -0.000005753 0.000010086 0.000004919 25 1 -0.000001454 0.000008694 0.000000311 26 1 0.000000432 0.000005306 -0.000002685 27 1 0.000004130 0.000001199 0.000006734 28 1 -0.000002326 0.000010819 0.000001869 29 6 0.000096397 -0.000032136 0.000002881 30 1 -0.000004562 0.000014946 -0.000008455 31 1 0.000009491 0.000004222 -0.000000232 32 1 -0.000016778 0.000008838 -0.000002917 33 1 -0.000009612 -0.000008185 -0.000035788 34 1 0.000061755 0.000082745 0.000054206 ------------------------------------------------------------------- Cartesian Forces: Max 0.006661878 RMS 0.001107342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003280383 RMS 0.000395314 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 9 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-04 DEPred=-1.94D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 7.4830D-01 4.9962D-01 Trust test= 1.01D+00 RLast= 1.67D-01 DXMaxT set to 5.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00099 0.00175 0.00208 0.00246 Eigenvalues --- 0.00266 0.01017 0.01435 0.01867 0.01980 Eigenvalues --- 0.02090 0.02112 0.02137 0.02143 0.02152 Eigenvalues --- 0.02171 0.02397 0.02737 0.02915 0.03087 Eigenvalues --- 0.03493 0.04544 0.04650 0.05215 0.05401 Eigenvalues --- 0.05439 0.05477 0.05660 0.05742 0.05835 Eigenvalues --- 0.07152 0.07188 0.09974 0.11605 0.13133 Eigenvalues --- 0.13324 0.14641 0.14886 0.15700 0.15956 Eigenvalues --- 0.15988 0.15999 0.16000 0.16002 0.16009 Eigenvalues --- 0.16013 0.16025 0.16048 0.16119 0.16169 Eigenvalues --- 0.16239 0.16599 0.16871 0.16960 0.17292 Eigenvalues --- 0.18283 0.19061 0.19761 0.19912 0.20016 Eigenvalues --- 0.21139 0.21999 0.22006 0.23451 0.23890 Eigenvalues --- 0.28359 0.31689 0.33447 0.33841 0.33867 Eigenvalues --- 0.33888 0.34031 0.34043 0.34058 0.34093 Eigenvalues --- 0.34121 0.34131 0.34143 0.34292 0.34389 Eigenvalues --- 0.34520 0.34798 0.34947 0.35118 0.35124 Eigenvalues --- 0.35128 0.35153 0.35604 0.41359 0.41435 Eigenvalues --- 0.44704 0.45547 0.46258 0.46360 0.58481 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.96693572D-06 EMin= 8.28798772D-04 Quartic linear search produced a step of 0.04210. Iteration 1 RMS(Cart)= 0.00793039 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52719 0.00009 -0.00002 0.00011 0.00010 2.52728 R2 2.83938 -0.00006 0.00001 -0.00020 -0.00019 2.83919 R3 2.06475 0.00001 0.00000 0.00005 0.00004 2.06479 R4 2.86720 -0.00007 0.00017 -0.00022 -0.00005 2.86715 R5 2.06623 0.00000 -0.00001 -0.00002 -0.00003 2.06620 R6 2.08207 -0.00002 0.00001 -0.00004 -0.00003 2.08204 R7 2.92012 -0.00012 0.00002 -0.00030 -0.00028 2.91985 R8 3.62592 0.00010 -0.00009 0.00060 0.00051 3.62643 R9 2.07230 0.00002 -0.00001 0.00007 0.00006 2.07236 R10 2.07184 0.00000 0.00000 -0.00001 0.00000 2.07183 R11 2.07263 0.00000 -0.00001 0.00006 0.00005 2.07268 R12 3.58264 -0.00004 0.00000 -0.00024 -0.00024 3.58240 R13 3.58020 0.00006 0.00001 0.00029 0.00030 3.58050 R14 3.58231 0.00002 -0.00001 0.00014 0.00013 3.58244 R15 2.07208 -0.00002 0.00000 -0.00009 -0.00008 2.07200 R16 2.07217 0.00003 0.00000 0.00005 0.00004 2.07222 R17 2.07137 0.00001 0.00000 0.00004 0.00004 2.07141 R18 2.07168 0.00001 0.00000 0.00004 0.00004 2.07172 R19 2.07205 0.00001 0.00000 0.00001 0.00001 2.07205 R20 2.07188 0.00000 0.00001 -0.00003 -0.00003 2.07186 R21 2.66163 0.00002 0.00000 0.00005 0.00005 2.66168 R22 2.65836 -0.00001 0.00000 -0.00004 -0.00004 2.65832 R23 2.63647 -0.00001 0.00000 -0.00002 -0.00002 2.63645 R24 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R25 2.63900 0.00002 0.00000 0.00004 0.00004 2.63904 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63644 -0.00001 0.00000 -0.00003 -0.00002 2.63642 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63954 0.00000 0.00000 0.00001 0.00001 2.63955 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05511 0.00001 0.00000 0.00000 0.00000 2.05511 R32 2.07635 0.00001 -0.00001 0.00005 0.00004 2.07640 R33 2.07635 -0.00001 0.00000 -0.00003 -0.00004 2.07631 R34 2.07030 0.00002 0.00000 0.00006 0.00005 2.07035 A1 2.18663 0.00010 -0.00004 0.00050 0.00046 2.18710 A2 2.07169 -0.00001 0.00003 -0.00001 0.00002 2.07170 A3 2.02474 -0.00009 0.00001 -0.00050 -0.00049 2.02425 A4 2.17896 0.00014 -0.00003 0.00060 0.00056 2.17952 A5 2.04908 0.00020 0.00011 0.00032 0.00042 2.04950 A6 2.04964 -0.00018 0.00014 -0.00082 -0.00069 2.04894 A7 1.88527 0.00005 0.00004 0.00020 0.00021 1.88549 A8 1.94876 -0.00026 -0.00034 0.00068 0.00034 1.94910 A9 1.95011 0.00030 0.00056 -0.00130 -0.00075 1.94937 A10 1.90085 -0.00121 -0.00126 -0.00023 -0.00150 1.89935 A11 1.81011 0.00121 0.00117 0.00030 0.00147 1.81158 A12 1.96143 -0.00004 -0.00008 0.00034 0.00026 1.96169 A13 1.93368 0.00006 0.00002 0.00029 0.00031 1.93399 A14 1.94709 -0.00008 0.00002 -0.00050 -0.00048 1.94661 A15 1.93933 0.00007 -0.00006 0.00073 0.00067 1.94000 A16 1.88823 0.00000 -0.00002 -0.00008 -0.00010 1.88813 A17 1.87038 -0.00005 0.00000 -0.00029 -0.00028 1.87009 A18 1.88229 0.00000 0.00003 -0.00017 -0.00014 1.88215 A19 1.92955 0.00004 -0.00001 0.00030 0.00028 1.92983 A20 1.90238 -0.00003 0.00003 -0.00049 -0.00046 1.90192 A21 1.90086 -0.00002 -0.00001 0.00012 0.00011 1.90097 A22 1.90907 0.00001 -0.00002 0.00045 0.00043 1.90950 A23 1.91447 -0.00002 0.00002 -0.00014 -0.00012 1.91435 A24 1.90732 0.00002 -0.00001 -0.00024 -0.00025 1.90707 A25 1.93975 0.00001 0.00002 0.00013 0.00016 1.93991 A26 1.93474 -0.00004 0.00002 -0.00027 -0.00024 1.93450 A27 1.96083 0.00001 -0.00004 0.00004 0.00001 1.96084 A28 1.87273 0.00002 0.00000 0.00009 0.00009 1.87282 A29 1.87896 0.00000 0.00000 0.00011 0.00011 1.87907 A30 1.87296 0.00000 -0.00001 -0.00010 -0.00011 1.87286 A31 1.93907 0.00002 -0.00004 0.00000 -0.00004 1.93903 A32 1.95086 -0.00006 0.00003 -0.00063 -0.00060 1.95025 A33 1.93674 0.00009 0.00002 0.00081 0.00083 1.93757 A34 1.87707 0.00001 0.00000 -0.00013 -0.00013 1.87694 A35 1.88392 -0.00004 -0.00002 -0.00015 -0.00017 1.88374 A36 1.87308 -0.00001 0.00001 0.00009 0.00010 1.87318 A37 2.10499 0.00002 -0.00001 0.00001 -0.00001 2.10499 A38 2.13245 -0.00003 0.00001 -0.00004 -0.00002 2.13243 A39 2.04570 0.00001 0.00000 0.00003 0.00003 2.04573 A40 2.12273 -0.00001 0.00000 -0.00003 -0.00003 2.12270 A41 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A42 2.06860 0.00001 0.00000 0.00003 0.00003 2.06862 A43 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A44 2.09358 0.00001 0.00000 0.00006 0.00006 2.09364 A45 2.09567 -0.00001 0.00000 -0.00006 -0.00005 2.09562 A46 2.08738 0.00001 0.00000 0.00002 0.00002 2.08740 A47 2.09760 -0.00001 0.00000 -0.00003 -0.00003 2.09757 A48 2.09821 0.00000 0.00000 0.00001 0.00001 2.09822 A49 2.09496 -0.00001 0.00000 -0.00002 -0.00001 2.09494 A50 2.09569 0.00000 0.00000 0.00002 0.00002 2.09570 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A53 2.09030 0.00000 0.00000 0.00003 0.00003 2.09033 A54 2.07121 0.00000 0.00000 -0.00003 -0.00003 2.07119 A55 1.94593 0.00000 0.00000 -0.00010 -0.00010 1.94583 A56 1.94156 -0.00001 0.00001 0.00000 0.00001 1.94157 A57 1.94567 0.00001 -0.00002 0.00014 0.00012 1.94578 A58 1.85876 0.00000 0.00000 0.00002 0.00002 1.85877 A59 1.88448 -0.00001 0.00001 -0.00013 -0.00012 1.88436 A60 1.88376 0.00000 0.00000 0.00006 0.00006 1.88382 D1 3.07590 0.00085 0.00087 0.00127 0.00214 3.07804 D2 0.05008 -0.00081 -0.00100 0.00021 -0.00079 0.04930 D3 -0.08323 0.00083 0.00090 0.00046 0.00136 -0.08187 D4 -3.10905 -0.00083 -0.00097 -0.00060 -0.00157 -3.11062 D5 2.09438 -0.00002 0.00012 -0.00295 -0.00283 2.09155 D6 -2.11673 -0.00002 0.00013 -0.00299 -0.00286 -2.11959 D7 -0.01314 -0.00001 0.00012 -0.00282 -0.00269 -0.01583 D8 -1.03010 0.00000 0.00009 -0.00216 -0.00207 -1.03217 D9 1.04198 0.00000 0.00010 -0.00220 -0.00210 1.03988 D10 -3.13761 0.00001 0.00010 -0.00203 -0.00194 -3.13955 D11 0.69812 -0.00328 0.00000 0.00000 0.00000 0.69813 D12 -1.39148 -0.00166 0.00176 -0.00025 0.00151 -1.38997 D13 2.67825 -0.00164 0.00170 -0.00021 0.00149 2.67974 D14 -2.55928 -0.00159 0.00187 0.00113 0.00300 -2.55628 D15 1.63430 0.00003 0.00363 0.00088 0.00451 1.63881 D16 -0.57915 0.00005 0.00357 0.00092 0.00448 -0.57467 D17 1.03114 -0.00034 -0.00059 -0.00083 -0.00142 1.02972 D18 3.13599 -0.00035 -0.00059 -0.00108 -0.00166 3.13433 D19 -1.04605 -0.00036 -0.00057 -0.00113 -0.00170 -1.04775 D20 -1.04925 0.00055 0.00043 -0.00135 -0.00092 -1.05017 D21 1.05559 0.00053 0.00043 -0.00159 -0.00116 1.05443 D22 -3.12645 0.00053 0.00045 -0.00164 -0.00120 -3.12765 D23 -3.04476 -0.00018 -0.00018 -0.00176 -0.00194 -3.04670 D24 -0.93991 -0.00019 -0.00018 -0.00200 -0.00218 -0.94210 D25 1.16123 -0.00020 -0.00017 -0.00206 -0.00223 1.15901 D26 1.14613 -0.00035 0.00010 -0.00835 -0.00825 1.13788 D27 -0.95283 -0.00037 0.00011 -0.00877 -0.00867 -0.96150 D28 -3.03240 -0.00036 0.00011 -0.00826 -0.00816 -3.04056 D29 -3.11064 0.00053 0.00102 -0.00855 -0.00753 -3.11817 D30 1.07359 0.00051 0.00103 -0.00898 -0.00794 1.06564 D31 -1.00599 0.00052 0.00103 -0.00847 -0.00743 -1.01342 D32 -1.06043 -0.00021 0.00018 -0.00849 -0.00831 -1.06874 D33 3.12380 -0.00022 0.00019 -0.00892 -0.00873 3.11507 D34 1.04422 -0.00022 0.00019 -0.00841 -0.00822 1.03601 D35 3.13301 0.00000 0.00023 -0.00068 -0.00044 3.13257 D36 -1.06905 0.00000 0.00026 -0.00065 -0.00039 -1.06945 D37 1.02638 -0.00001 0.00025 -0.00094 -0.00070 1.02568 D38 -1.05523 0.00000 0.00025 -0.00081 -0.00056 -1.05579 D39 1.02589 0.00000 0.00028 -0.00079 -0.00051 1.02538 D40 3.12133 -0.00002 0.00026 -0.00108 -0.00081 3.12052 D41 1.03650 0.00002 0.00024 -0.00092 -0.00068 1.03582 D42 3.11761 0.00002 0.00027 -0.00090 -0.00063 3.11699 D43 -1.07014 0.00000 0.00025 -0.00118 -0.00093 -1.07107 D44 3.11352 0.00003 0.00002 -0.00058 -0.00056 3.11296 D45 -1.07278 0.00002 0.00001 -0.00117 -0.00116 -1.07394 D46 1.01745 0.00002 0.00006 -0.00093 -0.00087 1.01658 D47 1.00199 0.00000 0.00003 -0.00092 -0.00089 1.00110 D48 3.09888 -0.00002 0.00002 -0.00151 -0.00149 3.09739 D49 -1.09408 -0.00002 0.00006 -0.00127 -0.00120 -1.09528 D50 -1.09412 0.00000 0.00002 -0.00087 -0.00085 -1.09497 D51 1.00277 -0.00001 0.00002 -0.00146 -0.00145 1.00132 D52 3.09300 -0.00001 0.00006 -0.00122 -0.00116 3.09184 D53 1.20044 -0.00003 -0.00041 -0.00199 -0.00240 1.19804 D54 -1.93149 -0.00002 -0.00044 -0.00192 -0.00236 -1.93386 D55 -2.96884 0.00000 -0.00042 -0.00165 -0.00206 -2.97090 D56 0.18241 0.00000 -0.00045 -0.00158 -0.00202 0.18039 D57 -0.87604 0.00001 -0.00043 -0.00133 -0.00177 -0.87781 D58 2.27520 0.00001 -0.00046 -0.00126 -0.00172 2.27348 D59 -3.13123 0.00000 -0.00002 0.00007 0.00005 -3.13118 D60 0.01304 0.00001 -0.00005 0.00040 0.00035 0.01339 D61 0.00117 0.00000 0.00001 0.00001 0.00001 0.00119 D62 -3.13774 0.00001 -0.00002 0.00033 0.00031 -3.13743 D63 3.13213 -0.00001 0.00003 -0.00026 -0.00023 3.13190 D64 -0.01162 -0.00001 0.00004 -0.00019 -0.00014 -0.01177 D65 -0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00031 D66 3.13931 -0.00001 0.00002 -0.00012 -0.00010 3.13921 D67 -0.00155 0.00001 -0.00002 0.00028 0.00026 -0.00129 D68 -3.14073 0.00001 -0.00002 0.00017 0.00015 -3.14057 D69 3.13739 0.00000 0.00001 -0.00004 -0.00003 3.13736 D70 -0.00178 0.00000 0.00001 -0.00015 -0.00014 -0.00192 D71 0.00084 -0.00001 0.00002 -0.00038 -0.00036 0.00047 D72 -3.14004 0.00000 -0.00001 0.00005 0.00005 -3.13999 D73 3.14001 -0.00001 0.00002 -0.00027 -0.00025 3.13976 D74 -0.00086 0.00000 0.00000 0.00016 0.00016 -0.00070 D75 0.00019 0.00001 -0.00001 0.00020 0.00019 0.00038 D76 -3.14049 0.00001 -0.00002 0.00038 0.00036 -3.14013 D77 3.14106 -0.00001 0.00002 -0.00024 -0.00022 3.14084 D78 0.00038 0.00000 0.00000 -0.00005 -0.00005 0.00033 D79 -0.00055 0.00000 0.00000 0.00010 0.00009 -0.00046 D80 -3.14001 0.00000 -0.00002 0.00002 0.00001 -3.14000 D81 3.14013 0.00000 0.00001 -0.00009 -0.00008 3.14006 D82 0.00068 0.00000 0.00000 -0.00016 -0.00016 0.00051 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.035366 0.001800 NO RMS Displacement 0.007930 0.001200 NO Predicted change in Energy=-1.781132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010406 -0.336542 0.022403 2 6 0 0.018012 0.276312 1.211075 3 6 0 1.143878 0.190045 2.224469 4 1 0 2.099203 0.228831 1.676985 5 6 0 1.085150 -1.125876 3.032110 6 1 0 1.150524 -1.994854 2.366352 7 1 0 1.903905 -1.189075 3.758517 8 1 0 0.140276 -1.210591 3.582603 9 14 0 1.200987 1.739783 3.354826 10 6 0 -0.358311 1.839046 4.428374 11 1 0 -0.331318 2.716752 5.084968 12 1 0 -1.256271 1.925554 3.804955 13 1 0 -0.485225 0.953558 5.061882 14 6 0 1.318464 3.289109 2.270507 15 1 0 1.324085 4.199137 2.881822 16 1 0 2.232284 3.292420 1.664538 17 1 0 0.468832 3.351337 1.580362 18 6 0 2.734540 1.635049 4.464374 19 6 0 4.026113 1.758078 3.916125 20 6 0 5.169439 1.672095 4.711021 21 6 0 5.048839 1.460634 6.086160 22 6 0 3.781339 1.336093 6.655653 23 6 0 2.642260 1.422501 5.851880 24 1 0 1.665232 1.323768 6.319174 25 1 0 3.678406 1.172665 7.725687 26 1 0 5.937386 1.394577 6.708950 27 1 0 6.153467 1.771963 4.259397 28 1 0 4.147413 1.927328 2.847457 29 6 0 -1.130256 -0.321130 -0.955331 30 1 0 -0.831797 0.123008 -1.915010 31 1 0 -1.477994 -1.339439 -1.177464 32 1 0 -1.982048 0.249538 -0.569212 33 1 0 0.901705 -0.885640 -0.290552 34 1 0 -0.895049 0.794596 1.516355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337381 0.000000 3 C 2.532025 1.517230 0.000000 4 H 2.724034 2.133233 1.101766 0.000000 5 C 3.291878 2.533986 1.545116 2.167925 0.000000 6 H 3.089331 2.788448 2.189512 2.513959 1.096645 7 H 4.274424 3.491907 2.198389 2.526138 1.096367 8 H 3.668222 2.801781 2.193975 3.088803 1.096816 9 Si 4.102883 2.852515 1.919024 2.430003 2.886099 10 C 4.927648 3.596494 3.135757 4.025209 3.581047 11 H 5.921904 4.591822 4.091809 4.869448 4.581091 12 H 4.585766 3.327463 3.357177 4.320455 3.923107 13 H 5.225549 3.942160 3.359738 4.319956 3.303043 14 C 4.462100 3.448264 3.104319 3.213585 4.486265 15 H 5.520364 4.459347 4.066620 4.220873 5.332489 16 H 4.561000 3.769024 3.335098 3.066504 4.765240 17 H 4.029620 3.129759 3.296107 3.523846 4.746878 18 C 5.571283 4.450803 3.104096 3.186007 3.520593 19 C 5.972806 5.057451 3.691572 3.326459 4.212831 20 C 7.254887 6.382401 4.958281 4.551344 5.227696 21 C 8.086087 7.104808 5.637000 5.445963 5.632769 22 C 7.811380 6.702925 5.282519 5.370544 5.144005 23 C 6.633528 5.453210 4.113660 4.376015 4.107301 24 H 6.718959 5.468380 4.280624 4.789273 4.140295 25 H 8.664440 7.526095 6.136185 6.322301 5.834204 26 H 9.101417 8.155743 6.673768 6.435160 6.589085 27 H 7.754683 7.012350 5.633771 5.048482 5.965865 28 H 5.497351 4.738730 3.525264 2.906899 4.328235 29 C 1.502434 2.523642 3.942602 4.202493 4.631989 30 H 2.161958 3.243160 4.587274 4.637283 5.450541 31 H 2.158892 3.248662 4.559242 4.837736 4.933136 32 H 2.159484 2.677756 4.192804 4.658588 4.926356 33 H 1.092640 2.094261 2.746103 2.558759 3.336382 34 H 2.081157 1.093387 2.241458 3.051465 3.147525 6 7 8 9 10 6 H 0.000000 7 H 1.776228 0.000000 8 H 1.764918 1.772511 0.000000 9 Si 3.863566 3.038958 3.143516 0.000000 10 C 4.607310 3.838729 3.203779 1.895724 0.000000 11 H 5.637904 4.691607 4.231256 2.509147 1.096454 12 H 4.819942 4.437317 3.440231 2.505043 1.096570 13 H 4.316792 3.463752 2.695006 2.524975 1.096143 14 C 5.287500 4.755108 4.832911 1.894719 3.093646 15 H 6.217826 5.489773 5.581904 2.507450 3.285165 16 H 5.442244 4.957457 5.322836 2.516213 4.057372 17 H 5.446489 5.236328 4.992805 2.506367 3.329018 18 C 4.481853 3.027188 3.950366 1.895746 3.099781 19 C 4.975471 3.635151 4.901425 2.880405 4.414989 20 C 5.924160 4.444916 5.905564 4.194337 5.537489 21 C 6.401112 4.725409 6.123498 4.726952 5.668220 22 C 6.034443 4.277222 5.402460 4.209114 4.727624 23 C 5.104165 3.427487 4.282839 2.900554 3.347133 24 H 5.186809 3.595596 4.029552 3.029184 2.816977 25 H 6.719065 4.946221 5.946714 5.056051 5.254657 26 H 7.297976 5.625770 7.082897 5.814018 6.710766 27 H 6.542322 5.203596 6.746269 5.034515 6.514315 28 H 4.959468 3.946560 5.142385 2.995668 4.775840 29 C 4.363128 5.672726 4.795648 5.315966 5.852054 30 H 5.171557 6.433859 5.739962 5.875146 6.588437 31 H 4.460639 5.985295 5.029278 6.099196 6.540786 32 H 4.844361 5.991617 4.886083 5.267885 5.489893 33 H 2.889879 4.182276 3.960643 4.502354 5.592836 34 H 3.562007 4.098339 3.059747 2.943929 3.139875 11 12 13 14 15 11 H 0.000000 12 H 1.766342 0.000000 13 H 1.770050 1.766113 0.000000 14 C 3.312184 3.292882 4.062003 0.000000 15 H 3.129165 3.560841 4.308137 1.096306 0.000000 16 H 4.313095 4.315058 4.939340 1.096484 1.768825 17 H 3.650369 3.155574 4.333653 1.096379 1.773139 18 C 3.309789 4.055342 3.344897 3.090993 3.326921 19 C 4.612207 5.286207 4.723578 3.519017 3.785434 20 C 5.611548 6.494224 5.710922 4.837443 4.951632 21 C 5.614829 6.721194 5.650853 5.640765 5.625031 22 C 4.613807 5.818200 4.570558 5.395325 5.336377 23 C 3.332477 4.431873 3.259626 4.250046 4.274171 24 H 2.729447 3.901105 2.518393 4.513814 4.494387 25 H 5.043361 6.347441 4.947695 6.309330 6.177814 26 H 6.609245 7.775849 6.645093 6.680080 6.617780 27 H 6.605045 7.425249 6.736913 5.443773 5.577796 28 H 5.068400 5.487860 5.226208 3.192221 3.624014 29 C 6.808247 5.265339 6.184476 5.425503 6.417191 30 H 7.481823 6.012267 7.034696 5.671541 6.653740 31 H 7.548881 5.961027 6.721076 6.413435 7.416554 32 H 6.386063 4.740160 5.869015 5.310026 6.199958 33 H 6.587396 5.415981 5.827072 4.915409 6.008104 34 H 4.092368 2.578224 3.572672 3.419208 4.287185 16 17 18 19 20 16 H 0.000000 17 H 1.766443 0.000000 18 C 3.292146 4.049272 0.000000 19 C 3.262158 4.544064 1.408501 0.000000 20 C 4.531379 5.892079 2.447640 1.395151 0.000000 21 C 5.553302 6.697271 2.831358 2.417331 1.396520 22 C 5.580145 6.386900 2.446807 2.782625 2.412741 23 C 4.604184 5.166242 1.406721 2.403083 2.783971 24 H 5.085546 5.291384 2.163469 3.396620 3.871300 25 H 6.581957 7.267255 3.426491 3.869931 3.400122 26 H 6.540313 7.748317 3.918440 3.403670 2.158352 27 H 4.941736 6.479717 3.427801 2.154915 1.087312 28 H 2.632583 4.143102 2.167039 1.088766 2.140689 29 C 5.588213 4.740657 6.938046 7.392045 8.704404 30 H 5.678638 4.932683 7.463349 7.763691 9.072971 31 H 6.580065 5.779196 7.643518 8.113844 9.377204 32 H 5.657682 4.499848 7.035825 7.648003 9.002683 33 H 4.800938 4.651846 5.685286 5.869183 7.054878 34 H 4.005159 2.898481 4.750905 5.559230 6.910421 21 22 23 24 25 21 C 0.000000 22 C 1.395131 0.000000 23 C 2.418257 1.396789 0.000000 24 H 3.394382 2.142727 1.087518 0.000000 25 H 2.156169 1.087325 2.155729 2.460483 0.000000 26 H 1.087082 2.157499 3.404880 4.290483 2.487166 27 H 2.157357 3.399856 3.871266 4.958610 4.301192 28 H 3.394049 3.871167 3.398073 4.310259 4.958489 29 C 9.536167 9.208541 7.975603 7.964852 10.035672 30 H 10.019473 9.808612 8.607110 8.687852 10.695174 31 H 10.158749 9.806976 8.603283 8.554071 10.590808 32 H 9.756746 9.305692 7.999405 7.868067 10.084555 33 H 7.960287 7.840801 6.788705 7.010916 8.729649 34 H 7.527053 6.969520 5.630594 5.468284 7.721090 26 27 28 29 30 26 H 0.000000 27 H 2.487855 0.000000 28 H 4.289401 2.458041 0.000000 29 C 10.565814 9.199296 6.882626 0.000000 30 H 11.036822 9.467644 7.122444 1.098782 0.000000 31 H 11.165045 9.873170 7.649638 1.098735 1.760766 32 H 10.816663 9.582267 7.215186 1.095582 1.774898 33 H 8.919109 7.439483 5.319259 2.211214 2.580943 34 H 8.602627 7.626343 5.336791 2.722021 3.497042 31 32 33 34 31 H 0.000000 32 H 1.774511 0.000000 33 H 2.579828 3.111641 0.000000 34 H 3.485770 2.414176 3.052283 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838506 0.2928030 0.2849728 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.6401275236 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000390 -0.000424 -0.000132 Rot= 1.000000 0.000115 0.000129 0.000159 Ang= 0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939426349 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001685215 0.003145073 -0.001613969 2 6 -0.002559636 -0.005589525 0.002361786 3 6 0.000909764 0.006529844 -0.000466369 4 1 -0.000023564 -0.004094491 -0.000317674 5 6 -0.000000269 0.000031431 0.000017096 6 1 -0.000003295 -0.000009826 -0.000002157 7 1 -0.000004668 0.000017789 -0.000009991 8 1 -0.000006021 -0.000014182 0.000008142 9 14 -0.000015755 0.000018985 0.000025862 10 6 0.000016187 -0.000011158 0.000016743 11 1 0.000005685 0.000003994 -0.000010121 12 1 -0.000008337 0.000000183 -0.000007023 13 1 -0.000003732 0.000002753 -0.000006298 14 6 -0.000032471 0.000011640 0.000026196 15 1 0.000005313 0.000009685 -0.000015908 16 1 0.000008980 -0.000025830 -0.000000732 17 1 0.000008931 0.000006032 -0.000008722 18 6 0.000003622 0.000006381 0.000001813 19 6 0.000013802 -0.000014492 -0.000004846 20 6 -0.000006098 0.000003849 -0.000010907 21 6 -0.000006540 -0.000009033 0.000009968 22 6 0.000008933 0.000004177 0.000002630 23 6 0.000001199 -0.000014364 -0.000013626 24 1 -0.000002151 0.000004593 0.000004511 25 1 -0.000000387 0.000001540 0.000000528 26 1 0.000001070 -0.000003088 -0.000001945 27 1 0.000001374 -0.000000933 0.000001877 28 1 0.000000370 0.000000294 -0.000001468 29 6 0.000014337 -0.000006624 0.000017532 30 1 0.000001922 0.000002795 -0.000003001 31 1 -0.000001377 0.000001698 0.000000122 32 1 -0.000007268 0.000001952 -0.000007398 33 1 -0.000004860 -0.000010741 0.000001334 34 1 -0.000000276 -0.000000401 0.000006015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529844 RMS 0.001081344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003191918 RMS 0.000383354 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 9 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.78D-06 DEPred=-1.78D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 8.4025D-01 8.3410D-02 Trust test= 9.98D-01 RLast= 2.78D-02 DXMaxT set to 5.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00084 0.00100 0.00175 0.00223 0.00245 Eigenvalues --- 0.00278 0.00980 0.01433 0.01876 0.01978 Eigenvalues --- 0.02090 0.02113 0.02138 0.02143 0.02152 Eigenvalues --- 0.02168 0.02395 0.02737 0.02932 0.03076 Eigenvalues --- 0.03501 0.04482 0.04649 0.05198 0.05402 Eigenvalues --- 0.05432 0.05449 0.05651 0.05742 0.05834 Eigenvalues --- 0.07153 0.07184 0.09989 0.11373 0.12917 Eigenvalues --- 0.13350 0.14407 0.14677 0.15614 0.15944 Eigenvalues --- 0.15991 0.15998 0.16001 0.16001 0.16005 Eigenvalues --- 0.16013 0.16022 0.16029 0.16147 0.16194 Eigenvalues --- 0.16251 0.16552 0.16774 0.16988 0.17301 Eigenvalues --- 0.18309 0.19006 0.19757 0.19913 0.20011 Eigenvalues --- 0.21162 0.21997 0.22005 0.23451 0.23886 Eigenvalues --- 0.28277 0.31690 0.33413 0.33845 0.33861 Eigenvalues --- 0.33889 0.34029 0.34036 0.34058 0.34091 Eigenvalues --- 0.34120 0.34132 0.34143 0.34296 0.34390 Eigenvalues --- 0.34513 0.34794 0.34946 0.35117 0.35124 Eigenvalues --- 0.35128 0.35153 0.35604 0.41358 0.41433 Eigenvalues --- 0.44701 0.45545 0.46253 0.46355 0.58561 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.60395480D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99853 0.00147 Iteration 1 RMS(Cart)= 0.00159525 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52728 -0.00001 0.00000 -0.00003 -0.00003 2.52725 R2 2.83919 -0.00001 0.00000 -0.00007 -0.00007 2.83912 R3 2.06479 0.00000 0.00000 0.00002 0.00002 2.06481 R4 2.86715 -0.00001 0.00000 0.00000 0.00000 2.86715 R5 2.06620 0.00000 0.00000 0.00000 0.00000 2.06621 R6 2.08204 -0.00001 0.00000 -0.00004 -0.00004 2.08200 R7 2.91985 -0.00001 0.00000 -0.00006 -0.00006 2.91979 R8 3.62643 0.00001 0.00000 0.00009 0.00009 3.62652 R9 2.07236 0.00001 0.00000 0.00004 0.00004 2.07240 R10 2.07183 -0.00001 0.00000 -0.00002 -0.00002 2.07181 R11 2.07268 0.00001 0.00000 0.00001 0.00001 2.07269 R12 3.58240 -0.00001 0.00000 -0.00007 -0.00007 3.58233 R13 3.58050 0.00000 0.00000 0.00002 0.00002 3.58052 R14 3.58244 0.00000 0.00000 0.00002 0.00002 3.58246 R15 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07198 R16 2.07222 0.00001 0.00000 0.00004 0.00004 2.07226 R17 2.07141 0.00000 0.00000 -0.00002 -0.00002 2.07139 R18 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07171 R19 2.07205 0.00001 0.00000 0.00002 0.00002 2.07208 R20 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R21 2.66168 0.00001 0.00000 0.00002 0.00002 2.66170 R22 2.65832 0.00000 0.00000 -0.00001 -0.00001 2.65830 R23 2.63645 -0.00001 0.00000 -0.00002 -0.00002 2.63644 R24 2.05747 0.00000 0.00000 0.00001 0.00001 2.05748 R25 2.63904 0.00001 0.00000 0.00003 0.00003 2.63907 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63642 -0.00001 0.00000 -0.00002 -0.00002 2.63640 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63955 0.00000 0.00000 0.00001 0.00001 2.63956 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R32 2.07640 0.00000 0.00000 0.00002 0.00002 2.07642 R33 2.07631 0.00000 0.00000 -0.00001 -0.00001 2.07630 R34 2.07035 0.00000 0.00000 0.00001 0.00001 2.07036 A1 2.18710 0.00003 0.00000 0.00022 0.00022 2.18732 A2 2.07170 -0.00001 0.00000 -0.00010 -0.00010 2.07161 A3 2.02425 -0.00002 0.00000 -0.00013 -0.00013 2.02412 A4 2.17952 0.00003 0.00000 -0.00011 -0.00012 2.17940 A5 2.04950 0.00016 0.00000 0.00012 0.00012 2.04962 A6 2.04894 -0.00004 0.00000 0.00003 0.00003 2.04897 A7 1.88549 0.00002 0.00000 0.00011 0.00011 1.88560 A8 1.94910 -0.00031 0.00000 0.00031 0.00031 1.94941 A9 1.94937 0.00037 0.00000 -0.00016 -0.00016 1.94921 A10 1.89935 -0.00110 0.00000 -0.00019 -0.00019 1.89916 A11 1.81158 0.00114 0.00000 0.00029 0.00028 1.81186 A12 1.96169 -0.00006 0.00000 -0.00035 -0.00035 1.96135 A13 1.93399 0.00001 0.00000 0.00009 0.00009 1.93408 A14 1.94661 -0.00003 0.00000 -0.00029 -0.00029 1.94632 A15 1.94000 0.00003 0.00000 0.00021 0.00021 1.94021 A16 1.88813 0.00001 0.00000 -0.00002 -0.00002 1.88811 A17 1.87009 -0.00001 0.00000 -0.00003 -0.00003 1.87007 A18 1.88215 0.00000 0.00000 0.00004 0.00004 1.88219 A19 1.92983 0.00000 0.00000 0.00000 0.00000 1.92983 A20 1.90192 -0.00001 0.00000 -0.00011 -0.00010 1.90182 A21 1.90097 0.00000 0.00000 -0.00015 -0.00015 1.90082 A22 1.90950 0.00001 0.00000 0.00011 0.00011 1.90961 A23 1.91435 0.00000 0.00000 0.00006 0.00006 1.91441 A24 1.90707 0.00000 0.00000 0.00009 0.00009 1.90716 A25 1.93991 -0.00001 0.00000 -0.00006 -0.00006 1.93984 A26 1.93450 0.00000 0.00000 -0.00004 -0.00004 1.93446 A27 1.96084 0.00000 0.00000 0.00006 0.00006 1.96089 A28 1.87282 0.00000 0.00000 0.00000 0.00000 1.87283 A29 1.87907 0.00001 0.00000 0.00009 0.00009 1.87916 A30 1.87286 0.00000 0.00000 -0.00005 -0.00005 1.87281 A31 1.93903 0.00003 0.00000 0.00034 0.00034 1.93938 A32 1.95025 -0.00004 0.00000 -0.00040 -0.00040 1.94985 A33 1.93757 0.00002 0.00000 0.00010 0.00010 1.93766 A34 1.87694 0.00001 0.00000 0.00005 0.00005 1.87700 A35 1.88374 -0.00001 0.00000 0.00003 0.00003 1.88377 A36 1.87318 0.00000 0.00000 -0.00012 -0.00012 1.87306 A37 2.10499 0.00000 0.00000 0.00000 0.00000 2.10499 A38 2.13243 0.00000 0.00000 -0.00002 -0.00002 2.13241 A39 2.04573 0.00000 0.00000 0.00001 0.00001 2.04574 A40 2.12270 0.00000 0.00000 -0.00003 -0.00003 2.12268 A41 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A42 2.06862 0.00000 0.00000 0.00003 0.00003 2.06865 A43 2.09393 0.00000 0.00000 0.00001 0.00001 2.09394 A44 2.09364 0.00000 0.00000 0.00002 0.00002 2.09365 A45 2.09562 0.00000 0.00000 -0.00003 -0.00003 2.09559 A46 2.08740 0.00000 0.00000 0.00001 0.00001 2.08740 A47 2.09757 0.00000 0.00000 -0.00002 -0.00002 2.09755 A48 2.09822 0.00000 0.00000 0.00001 0.00001 2.09823 A49 2.09494 0.00000 0.00000 -0.00002 -0.00002 2.09493 A50 2.09570 0.00000 0.00000 0.00001 0.00001 2.09571 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12167 0.00000 0.00000 0.00001 0.00001 2.12168 A53 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A54 2.07119 0.00000 0.00000 -0.00001 -0.00001 2.07118 A55 1.94583 -0.00001 0.00000 -0.00008 -0.00008 1.94575 A56 1.94157 0.00000 0.00000 0.00001 0.00001 1.94158 A57 1.94578 0.00002 0.00000 0.00014 0.00014 1.94592 A58 1.85877 0.00000 0.00000 -0.00001 -0.00001 1.85876 A59 1.88436 0.00000 0.00000 -0.00006 -0.00006 1.88431 A60 1.88382 0.00000 0.00000 0.00000 0.00000 1.88383 D1 3.07804 0.00081 0.00000 0.00043 0.00042 3.07846 D2 0.04930 -0.00080 0.00000 0.00000 0.00000 0.04930 D3 -0.08187 0.00081 0.00000 0.00053 0.00053 -0.08134 D4 -3.11062 -0.00080 0.00000 0.00010 0.00011 -3.11051 D5 2.09155 0.00000 0.00000 -0.00011 -0.00010 2.09145 D6 -2.11959 0.00000 0.00000 -0.00017 -0.00017 -2.11976 D7 -0.01583 0.00000 0.00000 -0.00007 -0.00007 -0.01590 D8 -1.03217 0.00000 0.00000 -0.00021 -0.00021 -1.03237 D9 1.03988 0.00000 0.00000 -0.00028 -0.00027 1.03961 D10 -3.13955 0.00000 0.00000 -0.00018 -0.00017 -3.13972 D11 0.69813 -0.00319 0.00000 0.00000 0.00000 0.69813 D12 -1.38997 -0.00166 0.00000 -0.00002 -0.00002 -1.38999 D13 2.67974 -0.00163 0.00000 0.00032 0.00032 2.68006 D14 -2.55628 -0.00157 0.00000 0.00043 0.00043 -2.55585 D15 1.63881 -0.00004 -0.00001 0.00041 0.00040 1.63921 D16 -0.57467 0.00000 -0.00001 0.00075 0.00075 -0.57392 D17 1.02972 -0.00035 0.00000 0.00060 0.00060 1.03032 D18 3.13433 -0.00036 0.00000 0.00043 0.00043 3.13476 D19 -1.04775 -0.00036 0.00000 0.00043 0.00043 -1.04732 D20 -1.05017 0.00052 0.00000 0.00039 0.00039 -1.04978 D21 1.05443 0.00052 0.00000 0.00023 0.00023 1.05466 D22 -3.12765 0.00052 0.00000 0.00023 0.00023 -3.12742 D23 -3.04670 -0.00016 0.00000 0.00035 0.00036 -3.04634 D24 -0.94210 -0.00016 0.00000 0.00019 0.00019 -0.94191 D25 1.15901 -0.00016 0.00000 0.00019 0.00019 1.15920 D26 1.13788 -0.00033 0.00001 0.00144 0.00146 1.13933 D27 -0.96150 -0.00033 0.00001 0.00138 0.00139 -0.96011 D28 -3.04056 -0.00033 0.00001 0.00142 0.00143 -3.03913 D29 -3.11817 0.00050 0.00001 0.00166 0.00167 -3.11649 D30 1.06564 0.00050 0.00001 0.00160 0.00161 1.06725 D31 -1.01342 0.00050 0.00001 0.00164 0.00165 -1.01177 D32 -1.06874 -0.00016 0.00001 0.00143 0.00145 -1.06730 D33 3.11507 -0.00017 0.00001 0.00137 0.00138 3.11645 D34 1.03601 -0.00016 0.00001 0.00141 0.00142 1.03743 D35 3.13257 0.00000 0.00000 0.00117 0.00117 3.13373 D36 -1.06945 0.00000 0.00000 0.00111 0.00111 -1.06834 D37 1.02568 0.00000 0.00000 0.00106 0.00106 1.02674 D38 -1.05579 0.00000 0.00000 0.00110 0.00111 -1.05468 D39 1.02538 0.00000 0.00000 0.00105 0.00105 1.02643 D40 3.12052 -0.00001 0.00000 0.00100 0.00100 3.12152 D41 1.03582 0.00001 0.00000 0.00132 0.00132 1.03714 D42 3.11699 0.00000 0.00000 0.00126 0.00126 3.11825 D43 -1.07107 0.00000 0.00000 0.00121 0.00121 -1.06985 D44 3.11296 0.00001 0.00000 0.00137 0.00137 3.11432 D45 -1.07394 0.00001 0.00000 0.00140 0.00140 -1.07254 D46 1.01658 -0.00001 0.00000 0.00104 0.00104 1.01762 D47 1.00110 0.00001 0.00000 0.00137 0.00137 1.00247 D48 3.09739 0.00001 0.00000 0.00140 0.00140 3.09879 D49 -1.09528 -0.00001 0.00000 0.00104 0.00105 -1.09424 D50 -1.09497 0.00000 0.00000 0.00118 0.00118 -1.09379 D51 1.00132 0.00000 0.00000 0.00121 0.00121 1.00253 D52 3.09184 -0.00001 0.00000 0.00085 0.00085 3.09269 D53 1.19804 0.00000 0.00000 -0.00053 -0.00052 1.19752 D54 -1.93386 0.00000 0.00000 -0.00044 -0.00044 -1.93429 D55 -2.97090 0.00000 0.00000 -0.00059 -0.00059 -2.97149 D56 0.18039 0.00000 0.00000 -0.00050 -0.00050 0.17989 D57 -0.87781 0.00001 0.00000 -0.00037 -0.00036 -0.87817 D58 2.27348 0.00001 0.00000 -0.00028 -0.00027 2.27320 D59 -3.13118 0.00000 0.00000 -0.00003 -0.00003 -3.13121 D60 0.01339 0.00000 0.00000 0.00013 0.00013 0.01353 D61 0.00119 0.00000 0.00000 -0.00011 -0.00011 0.00107 D62 -3.13743 0.00000 0.00000 0.00005 0.00005 -3.13738 D63 3.13190 0.00000 0.00000 0.00002 0.00002 3.13191 D64 -0.01177 0.00000 0.00000 -0.00018 -0.00017 -0.01194 D65 -0.00031 0.00000 0.00000 0.00010 0.00010 -0.00021 D66 3.13921 0.00000 0.00000 -0.00009 -0.00009 3.13912 D67 -0.00129 0.00000 0.00000 0.00013 0.00013 -0.00116 D68 -3.14057 0.00000 0.00000 0.00013 0.00013 -3.14044 D69 3.13736 0.00000 0.00000 -0.00004 -0.00004 3.13733 D70 -0.00192 0.00000 0.00000 -0.00003 -0.00003 -0.00196 D71 0.00047 0.00000 0.00000 -0.00012 -0.00012 0.00035 D72 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D73 3.13976 0.00000 0.00000 -0.00012 -0.00012 3.13963 D74 -0.00070 0.00000 0.00000 -0.00001 -0.00001 -0.00071 D75 0.00038 0.00000 0.00000 0.00011 0.00011 0.00049 D76 -3.14013 0.00000 0.00000 0.00013 0.00013 -3.14000 D77 3.14084 0.00000 0.00000 -0.00001 -0.00001 3.14083 D78 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 D79 -0.00046 0.00000 0.00000 -0.00010 -0.00010 -0.00056 D80 -3.14000 0.00000 0.00000 0.00009 0.00009 -3.13991 D81 3.14006 0.00000 0.00000 -0.00013 -0.00013 3.13993 D82 0.00051 0.00000 0.00000 0.00006 0.00006 0.00057 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006818 0.001800 NO RMS Displacement 0.001595 0.001200 NO Predicted change in Energy=-9.843683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011165 -0.336462 0.022399 2 6 0 0.018314 0.276674 1.210910 3 6 0 1.143396 0.189664 2.225110 4 1 0 2.099181 0.227530 1.678403 5 6 0 1.083367 -1.125876 3.033220 6 1 0 1.149162 -1.995229 2.367960 7 1 0 1.901517 -1.188832 3.760310 8 1 0 0.138010 -1.210177 3.582955 9 14 0 1.200423 1.739474 3.355450 10 6 0 -0.358465 1.838221 4.429575 11 1 0 -0.331997 2.716604 5.085271 12 1 0 -1.256779 1.923286 3.806429 13 1 0 -0.484320 0.953208 5.063940 14 6 0 1.317075 3.288712 2.270900 15 1 0 1.324055 4.198962 2.881858 16 1 0 2.230125 3.291152 1.663745 17 1 0 0.466676 3.351247 1.581725 18 6 0 2.734495 1.634999 4.464326 19 6 0 4.025834 1.757715 3.915424 20 6 0 5.169495 1.671944 4.709845 21 6 0 5.049498 1.460871 6.085112 22 6 0 3.782259 1.336645 6.655228 23 6 0 2.642827 1.422854 5.851926 24 1 0 1.665997 1.324457 6.319714 25 1 0 3.679790 1.173645 7.725373 26 1 0 5.938329 1.394981 6.707514 27 1 0 6.153337 1.771676 4.257789 28 1 0 4.146647 1.926697 2.846654 29 6 0 -1.128305 -0.320157 -0.956650 30 1 0 -0.828189 0.123452 -1.916071 31 1 0 -1.476763 -1.338170 -1.178984 32 1 0 -1.980045 0.251468 -0.571815 33 1 0 0.902151 -0.886742 -0.289407 34 1 0 -0.894385 0.796136 1.515276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337365 0.000000 3 C 2.531935 1.517229 0.000000 4 H 2.724013 2.133301 1.101747 0.000000 5 C 3.292087 2.534226 1.545086 2.167744 0.000000 6 H 3.090016 2.789109 2.189565 2.513698 1.096666 7 H 4.274569 3.491934 2.198144 2.525764 1.096354 8 H 3.668383 2.802080 2.194105 3.088771 1.096820 9 Si 4.102813 2.852405 1.919070 2.430273 2.885786 10 C 4.928395 3.597248 3.135760 4.025332 3.579743 11 H 5.922133 4.592021 4.091789 4.869586 4.580265 12 H 4.586179 3.327749 3.356614 4.320480 3.920654 13 H 5.227418 3.944133 3.360270 4.320063 3.302129 14 C 4.461283 3.447134 3.104249 3.214589 4.486016 15 H 5.519987 4.458853 4.066747 4.221540 5.332424 16 H 4.558221 3.766197 3.333967 3.066454 4.764520 17 H 4.029663 3.129142 3.296589 3.525908 4.746764 18 C 5.570808 4.450551 3.103977 3.185272 3.520897 19 C 5.971498 5.056491 3.691124 3.325316 4.213252 20 C 7.253566 6.381536 4.957876 4.550034 5.228318 21 C 8.085276 7.104434 5.636773 5.444684 5.633426 22 C 7.811201 6.703091 5.282529 5.369514 5.144606 23 C 6.633568 5.453515 4.113738 4.375230 4.107680 24 H 6.719620 5.469240 4.280963 4.788806 4.140607 25 H 8.664586 7.526566 6.136318 6.321337 5.834853 26 H 9.100546 8.155357 6.673538 6.433814 6.589826 27 H 7.753003 7.011206 5.633299 5.047158 5.966571 28 H 5.495500 4.737232 3.524644 2.905873 4.328590 29 C 1.502397 2.523739 3.942606 4.202396 4.632466 30 H 2.161875 3.243155 4.587038 4.636871 5.450721 31 H 2.158858 3.248780 4.559317 4.837711 4.933761 32 H 2.159554 2.678093 4.193149 4.658770 4.927256 33 H 1.092651 2.094196 2.745842 2.558664 3.336147 34 H 2.081222 1.093389 2.241478 3.051452 3.147982 6 7 8 9 10 6 H 0.000000 7 H 1.776219 0.000000 8 H 1.764922 1.772531 0.000000 9 Si 3.863389 3.038160 3.143393 0.000000 10 C 4.606359 3.836468 3.202497 1.895686 0.000000 11 H 5.637286 4.690047 4.230541 2.509059 1.096447 12 H 4.817936 4.434212 3.437146 2.504997 1.096592 13 H 4.316232 3.461215 2.694596 2.524978 1.096133 14 C 5.287500 4.754820 4.832359 1.894728 3.093741 15 H 6.217933 5.489396 5.581848 2.507719 3.286243 16 H 5.441527 4.957199 5.321868 2.515921 4.057292 17 H 5.446903 5.236154 4.991947 2.506451 3.328716 18 C 4.481806 3.027129 3.951401 1.895758 3.099824 19 C 4.975387 3.635784 4.902458 2.880426 4.415078 20 C 5.924160 4.445823 5.906974 4.194340 5.537558 21 C 6.401130 4.726035 6.125194 4.726950 5.668268 22 C 6.034506 4.277356 5.404231 4.209119 4.727654 23 C 5.104150 3.427141 4.284295 2.900546 3.347143 24 H 5.186887 3.594807 4.031000 3.029168 2.816918 25 H 6.719205 4.946239 5.948650 5.056051 5.254660 26 H 7.298039 5.626540 7.084731 5.814014 6.710818 27 H 6.542385 5.204812 6.747667 5.034542 6.514408 28 H 4.959392 3.947391 5.143081 2.995691 4.775929 29 C 4.364144 5.673106 4.796218 5.315944 5.853432 30 H 5.172200 6.433871 5.740331 5.875009 6.590015 31 H 4.461841 5.985959 5.029905 6.099205 6.541864 32 H 4.845809 5.992353 4.887196 5.268107 5.491922 33 H 2.889872 4.182129 3.960267 4.502328 5.593154 34 H 3.562987 4.098456 3.060463 2.943526 3.141065 11 12 13 14 15 11 H 0.000000 12 H 1.766356 0.000000 13 H 1.770092 1.766091 0.000000 14 C 3.311711 3.293473 4.062103 0.000000 15 H 3.129684 3.562897 4.308900 1.096300 0.000000 16 H 4.312936 4.315165 4.939183 1.096496 1.768865 17 H 3.649039 3.155738 4.333683 1.096381 1.773152 18 C 3.310410 4.055392 3.344420 3.091110 3.326778 19 C 4.612885 5.286331 4.723115 3.519345 3.785176 20 C 5.612368 6.494331 5.710306 4.837720 4.951239 21 C 5.615785 6.721261 5.650103 5.640939 5.624670 22 C 4.614775 5.818222 4.569783 5.395371 5.336099 23 C 3.333335 4.431863 3.258916 4.250034 4.274019 24 H 2.730183 3.901001 2.517669 4.513639 4.494280 25 H 5.044333 6.347424 4.946881 6.309295 6.177513 26 H 6.610245 7.775923 6.644315 6.680251 6.617362 27 H 6.605844 7.425398 6.736339 5.444130 5.577353 28 H 5.068887 5.488004 5.225887 3.192656 3.623735 29 C 6.808880 5.266543 6.187381 5.424104 6.416436 30 H 7.482610 6.014159 7.037564 5.670252 6.652974 31 H 7.549343 5.961529 6.723798 6.412119 7.415851 32 H 6.387143 4.742058 5.872936 5.308191 6.199004 33 H 6.587443 5.416006 5.828040 4.915461 6.008271 34 H 4.092596 2.578988 3.575730 3.416790 4.285819 16 17 18 19 20 16 H 0.000000 17 H 1.766378 0.000000 18 C 3.292489 4.049432 0.000000 19 C 3.262830 4.544568 1.408513 0.000000 20 C 4.532159 5.892512 2.447626 1.395142 0.000000 21 C 5.554033 6.697483 2.831344 2.417343 1.396534 22 C 5.580692 6.386873 2.446810 2.782653 2.412750 23 C 4.604533 5.166135 1.406714 2.403098 2.783963 24 H 5.085683 5.291010 2.163467 3.396639 3.871295 25 H 6.582454 7.267081 3.426494 3.869961 3.400137 26 H 6.541089 7.748527 3.918425 3.403671 2.158354 27 H 4.942617 6.480314 3.427801 2.154919 1.087312 28 H 2.633262 4.143860 2.167054 1.088770 2.140701 29 C 5.584538 4.739886 6.937639 7.390522 8.702869 30 H 5.674741 4.932536 7.462369 7.761359 9.070437 31 H 6.576682 5.778330 7.643387 8.112711 9.376132 32 H 5.653577 4.498090 7.035891 7.646874 9.001646 33 H 4.799282 4.653098 5.684597 5.867807 7.053342 34 H 4.001213 2.895771 4.750721 5.558228 6.909628 21 22 23 24 25 21 C 0.000000 22 C 1.395120 0.000000 23 C 2.418241 1.396794 0.000000 24 H 3.394367 2.142728 1.087522 0.000000 25 H 2.156167 1.087326 2.155737 2.460485 0.000000 26 H 1.087081 2.157493 3.404870 4.290476 2.487172 27 H 2.157352 3.399850 3.871257 4.958605 4.301188 28 H 3.394074 3.871198 3.398086 4.310274 4.958522 29 C 9.535393 9.208655 7.975978 7.966075 10.036272 30 H 10.017726 9.807918 8.606868 8.688586 10.694963 31 H 10.158435 9.807489 8.603950 8.555524 10.591829 32 H 9.756629 9.306553 8.000471 7.870076 10.086004 33 H 7.959037 7.840054 6.788237 7.010945 8.729100 34 H 7.526953 6.970097 5.631267 5.469671 7.722104 26 27 28 29 30 26 H 0.000000 27 H 2.487827 0.000000 28 H 4.289415 2.458076 0.000000 29 C 10.564962 9.197198 6.880305 0.000000 30 H 11.034889 9.464402 7.119286 1.098794 0.000000 31 H 11.164701 9.871579 7.647735 1.098729 1.760762 32 H 10.816511 9.580606 7.213091 1.095589 1.774876 33 H 8.917750 7.437684 5.317619 2.211104 2.580815 34 H 8.602554 7.625185 5.335048 2.722361 3.497289 31 32 33 34 31 H 0.000000 32 H 1.774512 0.000000 33 H 2.579606 3.111644 0.000000 34 H 3.486182 2.414803 3.052295 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1835682 0.2928342 0.2849941 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.6485484721 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000221 0.000107 0.000064 Rot= 1.000000 -0.000031 -0.000028 -0.000037 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939426446 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001703972 0.003111643 -0.001614926 2 6 -0.002552161 -0.005589447 0.002361375 3 6 0.000880696 0.006547503 -0.000430061 4 1 -0.000026877 -0.004069927 -0.000323304 5 6 -0.000001033 0.000005093 0.000003544 6 1 -0.000004593 -0.000000567 0.000001341 7 1 -0.000001746 -0.000004582 0.000002965 8 1 -0.000001629 -0.000000844 0.000002486 9 14 0.000003667 0.000013953 0.000005093 10 6 -0.000002130 -0.000009009 0.000001624 11 1 0.000003100 0.000003590 -0.000001820 12 1 0.000002268 0.000003010 -0.000000716 13 1 -0.000000984 0.000002632 -0.000000657 14 6 -0.000014530 0.000002603 0.000010395 15 1 0.000004727 0.000003730 -0.000008565 16 1 0.000008767 -0.000009823 0.000001478 17 1 0.000005966 0.000003206 -0.000002952 18 6 0.000001092 0.000000913 -0.000005040 19 6 0.000003716 -0.000000139 0.000000820 20 6 -0.000001642 -0.000004500 -0.000002542 21 6 -0.000000795 0.000002489 0.000002220 22 6 0.000004721 -0.000001951 0.000000659 23 6 -0.000001359 0.000001700 -0.000004859 24 1 0.000000015 0.000000685 0.000000936 25 1 -0.000000074 -0.000001823 -0.000000797 26 1 0.000001409 -0.000003627 -0.000001492 27 1 0.000000899 -0.000003915 -0.000000457 28 1 0.000000841 -0.000003049 0.000000480 29 6 -0.000004145 0.000006753 0.000002953 30 1 -0.000001296 -0.000001238 0.000000351 31 1 -0.000003342 -0.000001515 0.000000043 32 1 -0.000001054 0.000000390 0.000000498 33 1 -0.000003750 0.000000437 -0.000000421 34 1 -0.000002715 -0.000004374 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.006547503 RMS 0.001080245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003184997 RMS 0.000382425 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 9 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.65D-08 DEPred=-9.84D-08 R= 9.80D-01 Trust test= 9.80D-01 RLast= 7.13D-03 DXMaxT set to 5.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00086 0.00103 0.00175 0.00232 0.00246 Eigenvalues --- 0.00280 0.01030 0.01425 0.01875 0.01982 Eigenvalues --- 0.02090 0.02114 0.02138 0.02144 0.02152 Eigenvalues --- 0.02183 0.02404 0.02731 0.02931 0.03088 Eigenvalues --- 0.03483 0.04310 0.04636 0.05003 0.05369 Eigenvalues --- 0.05418 0.05449 0.05573 0.05747 0.05831 Eigenvalues --- 0.07150 0.07188 0.09714 0.11294 0.12750 Eigenvalues --- 0.13400 0.14112 0.14709 0.15334 0.15935 Eigenvalues --- 0.15991 0.15992 0.16000 0.16001 0.16004 Eigenvalues --- 0.16013 0.16022 0.16047 0.16138 0.16201 Eigenvalues --- 0.16273 0.16624 0.16760 0.16997 0.17356 Eigenvalues --- 0.18480 0.19074 0.19770 0.19916 0.20044 Eigenvalues --- 0.21355 0.21998 0.22003 0.23458 0.23868 Eigenvalues --- 0.28379 0.31704 0.33389 0.33842 0.33860 Eigenvalues --- 0.33890 0.34014 0.34033 0.34050 0.34094 Eigenvalues --- 0.34126 0.34130 0.34163 0.34310 0.34398 Eigenvalues --- 0.34511 0.34792 0.34949 0.35115 0.35125 Eigenvalues --- 0.35128 0.35153 0.35613 0.41358 0.41437 Eigenvalues --- 0.44688 0.45549 0.46236 0.46351 0.58557 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.17792589D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98322 0.02137 -0.00460 Iteration 1 RMS(Cart)= 0.00026473 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52725 0.00000 0.00000 0.00000 0.00000 2.52725 R2 2.83912 0.00000 0.00000 0.00000 0.00000 2.83912 R3 2.06481 0.00000 0.00000 0.00000 0.00000 2.06481 R4 2.86715 -0.00001 0.00000 -0.00002 -0.00002 2.86713 R5 2.06621 0.00000 0.00000 0.00000 0.00000 2.06620 R6 2.08200 0.00000 0.00000 -0.00001 -0.00001 2.08199 R7 2.91979 0.00001 0.00000 0.00001 0.00001 2.91980 R8 3.62652 0.00001 0.00000 0.00004 0.00004 3.62656 R9 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 R10 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R11 2.07269 0.00000 0.00000 0.00000 0.00000 2.07269 R12 3.58233 0.00000 0.00000 -0.00001 -0.00001 3.58232 R13 3.58052 0.00000 0.00000 -0.00001 -0.00001 3.58051 R14 3.58246 0.00000 0.00000 -0.00001 0.00000 3.58246 R15 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R16 2.07226 0.00000 0.00000 0.00000 0.00000 2.07226 R17 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R18 2.07171 0.00000 0.00000 0.00000 0.00000 2.07170 R19 2.07208 0.00000 0.00000 0.00002 0.00002 2.07209 R20 2.07186 0.00000 0.00000 -0.00001 -0.00001 2.07185 R21 2.66170 0.00000 0.00000 0.00001 0.00001 2.66171 R22 2.65830 0.00000 0.00000 -0.00001 -0.00001 2.65830 R23 2.63644 0.00000 0.00000 -0.00001 -0.00001 2.63643 R24 2.05748 0.00000 0.00000 0.00000 0.00000 2.05747 R25 2.63907 0.00000 0.00000 0.00000 0.00000 2.63907 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63640 0.00000 0.00000 -0.00001 -0.00001 2.63639 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63956 0.00000 0.00000 0.00001 0.00001 2.63957 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R32 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 R33 2.07630 0.00000 0.00000 0.00001 0.00001 2.07630 R34 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A1 2.18732 -0.00001 0.00000 -0.00001 -0.00001 2.18731 A2 2.07161 0.00001 0.00000 0.00001 0.00002 2.07162 A3 2.02412 0.00000 0.00000 -0.00001 -0.00001 2.02412 A4 2.17940 0.00005 0.00000 0.00000 0.00000 2.17941 A5 2.04962 0.00014 0.00000 -0.00002 -0.00002 2.04960 A6 2.04897 -0.00004 0.00000 0.00000 0.00000 2.04897 A7 1.88560 0.00002 0.00000 0.00000 0.00000 1.88559 A8 1.94941 -0.00035 0.00000 0.00002 0.00001 1.94942 A9 1.94921 0.00039 0.00000 -0.00005 -0.00005 1.94916 A10 1.89916 -0.00109 0.00000 0.00005 0.00004 1.89921 A11 1.81186 0.00111 0.00000 0.00001 0.00001 1.81188 A12 1.96135 -0.00004 0.00001 -0.00002 -0.00001 1.96134 A13 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A14 1.94632 0.00001 0.00000 0.00001 0.00001 1.94633 A15 1.94021 0.00000 0.00000 0.00003 0.00003 1.94024 A16 1.88811 0.00000 0.00000 0.00000 0.00000 1.88811 A17 1.87007 0.00000 0.00000 -0.00002 -0.00002 1.87004 A18 1.88219 0.00000 0.00000 -0.00002 -0.00002 1.88217 A19 1.92983 -0.00001 0.00000 -0.00005 -0.00005 1.92978 A20 1.90182 0.00000 0.00000 -0.00004 -0.00004 1.90178 A21 1.90082 0.00000 0.00000 -0.00002 -0.00002 1.90080 A22 1.90961 0.00001 0.00000 0.00009 0.00009 1.90970 A23 1.91441 0.00000 0.00000 0.00004 0.00004 1.91445 A24 1.90716 0.00000 0.00000 -0.00002 -0.00002 1.90713 A25 1.93984 0.00000 0.00000 -0.00002 -0.00002 1.93982 A26 1.93446 0.00000 0.00000 -0.00003 -0.00003 1.93443 A27 1.96089 0.00000 0.00000 0.00003 0.00003 1.96092 A28 1.87283 0.00000 0.00000 0.00000 0.00000 1.87283 A29 1.87916 0.00000 0.00000 0.00002 0.00002 1.87918 A30 1.87281 0.00000 0.00000 0.00000 0.00000 1.87281 A31 1.93938 0.00001 -0.00001 0.00014 0.00013 1.93951 A32 1.94985 -0.00002 0.00000 -0.00020 -0.00019 1.94966 A33 1.93766 0.00001 0.00000 0.00008 0.00008 1.93774 A34 1.87700 0.00000 0.00000 -0.00002 -0.00002 1.87698 A35 1.88377 -0.00001 0.00000 0.00001 0.00001 1.88378 A36 1.87306 0.00000 0.00000 -0.00001 -0.00001 1.87305 A37 2.10499 0.00000 0.00000 0.00001 0.00001 2.10500 A38 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A39 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A40 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A41 2.09185 0.00000 0.00000 0.00000 0.00000 2.09186 A42 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09559 A46 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A47 2.09755 0.00000 0.00000 -0.00001 -0.00001 2.09755 A48 2.09823 0.00000 0.00000 0.00001 0.00001 2.09824 A49 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A50 2.09571 0.00000 0.00000 0.00001 0.00001 2.09572 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12168 0.00000 0.00000 0.00000 0.00000 2.12168 A53 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A54 2.07118 0.00000 0.00000 -0.00001 -0.00001 2.07117 A55 1.94575 0.00000 0.00000 0.00000 0.00000 1.94575 A56 1.94158 0.00000 0.00000 -0.00001 -0.00001 1.94157 A57 1.94592 0.00000 0.00000 0.00002 0.00002 1.94594 A58 1.85876 0.00000 0.00000 -0.00001 -0.00001 1.85875 A59 1.88431 0.00000 0.00000 0.00001 0.00001 1.88431 A60 1.88383 0.00000 0.00000 -0.00001 -0.00001 1.88382 D1 3.07846 0.00080 0.00000 -0.00014 -0.00014 3.07833 D2 0.04930 -0.00080 0.00000 0.00008 0.00008 0.04938 D3 -0.08134 0.00080 0.00000 -0.00012 -0.00012 -0.08146 D4 -3.11051 -0.00080 -0.00001 0.00010 0.00009 -3.11042 D5 2.09145 0.00000 -0.00001 0.00006 0.00005 2.09149 D6 -2.11976 0.00000 -0.00001 0.00004 0.00003 -2.11973 D7 -0.01590 0.00000 -0.00001 0.00004 0.00002 -0.01588 D8 -1.03237 0.00000 -0.00001 0.00004 0.00003 -1.03234 D9 1.03961 0.00000 -0.00001 0.00002 0.00001 1.03962 D10 -3.13972 0.00000 -0.00001 0.00002 0.00001 -3.13971 D11 0.69813 -0.00318 0.00000 0.00000 0.00000 0.69813 D12 -1.38999 -0.00165 0.00001 -0.00007 -0.00006 -1.39005 D13 2.68006 -0.00163 0.00000 -0.00002 -0.00001 2.68005 D14 -2.55585 -0.00157 0.00001 -0.00022 -0.00021 -2.55607 D15 1.63921 -0.00004 0.00001 -0.00029 -0.00027 1.63894 D16 -0.57392 -0.00002 0.00001 -0.00024 -0.00023 -0.57415 D17 1.03032 -0.00037 -0.00002 -0.00021 -0.00023 1.03009 D18 3.13476 -0.00037 -0.00001 -0.00021 -0.00022 3.13454 D19 -1.04732 -0.00037 -0.00002 -0.00020 -0.00022 -1.04754 D20 -1.04978 0.00052 -0.00001 -0.00025 -0.00026 -1.05004 D21 1.05466 0.00052 -0.00001 -0.00025 -0.00026 1.05440 D22 -3.12742 0.00052 -0.00001 -0.00024 -0.00025 -3.12767 D23 -3.04634 -0.00016 -0.00001 -0.00028 -0.00030 -3.04664 D24 -0.94191 -0.00015 -0.00001 -0.00028 -0.00029 -0.94220 D25 1.15920 -0.00015 -0.00001 -0.00027 -0.00028 1.15892 D26 1.13933 -0.00034 -0.00006 -0.00013 -0.00019 1.13914 D27 -0.96011 -0.00034 -0.00006 -0.00018 -0.00024 -0.96035 D28 -3.03913 -0.00034 -0.00006 -0.00012 -0.00018 -3.03931 D29 -3.11649 0.00050 -0.00006 -0.00015 -0.00021 -3.11670 D30 1.06725 0.00049 -0.00006 -0.00020 -0.00026 1.06699 D31 -1.01177 0.00050 -0.00006 -0.00014 -0.00020 -1.01197 D32 -1.06730 -0.00016 -0.00006 -0.00009 -0.00016 -1.06745 D33 3.11645 -0.00016 -0.00006 -0.00015 -0.00021 3.11624 D34 1.03743 -0.00016 -0.00006 -0.00008 -0.00015 1.03728 D35 3.13373 0.00000 -0.00002 -0.00005 -0.00007 3.13366 D36 -1.06834 0.00000 -0.00002 -0.00009 -0.00011 -1.06844 D37 1.02674 0.00000 -0.00002 -0.00009 -0.00011 1.02664 D38 -1.05468 0.00000 -0.00002 -0.00007 -0.00010 -1.05478 D39 1.02643 0.00000 -0.00002 -0.00011 -0.00013 1.02630 D40 3.12152 0.00000 -0.00002 -0.00011 -0.00013 3.12138 D41 1.03714 0.00000 -0.00003 -0.00002 -0.00005 1.03709 D42 3.11825 0.00000 -0.00002 -0.00006 -0.00008 3.11817 D43 -1.06985 0.00000 -0.00002 -0.00006 -0.00008 -1.06994 D44 3.11432 0.00000 -0.00003 -0.00017 -0.00019 3.11413 D45 -1.07254 0.00000 -0.00003 -0.00023 -0.00026 -1.07280 D46 1.01762 0.00000 -0.00002 -0.00032 -0.00034 1.01728 D47 1.00247 0.00001 -0.00003 -0.00014 -0.00017 1.00230 D48 3.09879 0.00000 -0.00003 -0.00020 -0.00023 3.09856 D49 -1.09424 0.00000 -0.00002 -0.00029 -0.00032 -1.09455 D50 -1.09379 0.00000 -0.00002 -0.00023 -0.00025 -1.09405 D51 1.00253 0.00000 -0.00003 -0.00029 -0.00032 1.00221 D52 3.09269 -0.00001 -0.00002 -0.00038 -0.00040 3.09228 D53 1.19752 0.00000 0.00000 -0.00008 -0.00009 1.19743 D54 -1.93429 0.00000 0.00000 0.00002 0.00002 -1.93427 D55 -2.97149 0.00000 0.00000 -0.00013 -0.00013 -2.97161 D56 0.17989 0.00000 0.00000 -0.00002 -0.00002 0.17987 D57 -0.87817 0.00000 0.00000 -0.00001 -0.00001 -0.87819 D58 2.27320 0.00000 0.00000 0.00009 0.00009 2.27329 D59 -3.13121 0.00000 0.00000 0.00008 0.00008 -3.13113 D60 0.01353 0.00000 0.00000 0.00005 0.00005 0.01358 D61 0.00107 0.00000 0.00000 -0.00002 -0.00002 0.00105 D62 -3.13738 0.00000 0.00000 -0.00005 -0.00005 -3.13742 D63 3.13191 0.00000 0.00000 -0.00009 -0.00009 3.13182 D64 -0.01194 0.00000 0.00000 -0.00006 -0.00005 -0.01200 D65 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D66 3.13912 0.00000 0.00000 0.00004 0.00005 3.13916 D67 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D68 -3.14044 0.00000 0.00000 -0.00001 -0.00002 -3.14046 D69 3.13733 0.00000 0.00000 0.00003 0.00003 3.13736 D70 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00194 D71 0.00035 0.00000 0.00000 0.00003 0.00003 0.00038 D72 -3.13999 0.00000 0.00000 -0.00005 -0.00005 -3.14004 D73 3.13963 0.00000 0.00000 0.00005 0.00005 3.13968 D74 -0.00071 0.00000 0.00000 -0.00003 -0.00003 -0.00074 D75 0.00049 0.00000 0.00000 -0.00004 -0.00004 0.00045 D76 -3.14000 0.00000 0.00000 -0.00007 -0.00007 -3.14007 D77 3.14083 0.00000 0.00000 0.00004 0.00004 3.14087 D78 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D79 -0.00056 0.00000 0.00000 0.00002 0.00002 -0.00054 D80 -3.13991 0.00000 0.00000 -0.00001 -0.00001 -3.13993 D81 3.13993 0.00000 0.00000 0.00005 0.00005 3.13998 D82 0.00057 0.00000 0.00000 0.00001 0.00001 0.00059 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-5.774988D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3374 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5172 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1017 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5451 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9191 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8957 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8947 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8958 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0964 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.3243 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.6944 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.9737 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8706 -DE/DX = 0.0001 ! ! A5 A(1,2,34) 117.4348 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 117.3975 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0367 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.693 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.6814 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 108.8141 -DE/DX = -0.0011 ! ! A11 A(4,3,9) 103.8122 -DE/DX = 0.0011 ! ! A12 A(5,3,9) 112.377 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8147 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5159 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1659 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1805 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.147 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8416 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5711 -DE/DX = 0.0 ! ! A20 A(3,9,14) 108.9661 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9088 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4126 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6873 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.272 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1448 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8366 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3509 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3051 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6679 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.304 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.1181 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.718 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.0198 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5439 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.932 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3185 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.607 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1783 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2124 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6204 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8544 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5249 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9738 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9575 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0686 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5995 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1809 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2196 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0306 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0756 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8938 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5633 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.767 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6696 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4833 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.2444 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4931 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4991 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9629 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9353 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 176.383 -DE/DX = 0.0008 ! ! D2 D(29,1,2,34) 2.8246 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) -4.6606 -DE/DX = 0.0008 ! ! D4 D(33,1,2,34) -178.2191 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 119.8311 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.4532 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.9111 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.1506 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.5651 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.8927 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 39.9998 -DE/DX = -0.0032 ! ! D12 D(1,2,3,5) -79.6406 -DE/DX = -0.0017 ! ! D13 D(1,2,3,9) 153.5563 -DE/DX = -0.0016 ! ! D14 D(34,2,3,4) -146.4396 -DE/DX = -0.0016 ! ! D15 D(34,2,3,5) 93.92 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -32.8831 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.0331 -DE/DX = -0.0004 ! ! D18 D(2,3,5,7) 179.6085 -DE/DX = -0.0004 ! ! D19 D(2,3,5,8) -60.0069 -DE/DX = -0.0004 ! ! D20 D(4,3,5,6) -60.1478 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 60.4276 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) -179.1878 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -174.5426 -DE/DX = -0.0002 ! ! D24 D(9,3,5,7) -53.9673 -DE/DX = -0.0002 ! ! D25 D(9,3,5,8) 66.4173 -DE/DX = -0.0002 ! ! D26 D(2,3,9,10) 65.279 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -55.01 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -174.1293 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -178.562 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 61.149 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -57.9704 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -61.1515 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 178.5595 -DE/DX = -0.0002 ! ! D34 D(5,3,9,18) 59.4401 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 179.5497 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.2113 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.8281 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.4287 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.8102 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.8496 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.4235 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.6624 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.2981 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.4375 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.452 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.3053 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.4371 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.5476 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.6951 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.6698 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.4407 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.1979 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 68.6126 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -110.8268 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.2537 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 10.3069 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -50.3156 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 130.245 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.405 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.7751 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0615 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7584 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4453 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.6842 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0122 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8583 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0664 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9342 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7557 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.112 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0203 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9082 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8878 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0407 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.028 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9086 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9564 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0198 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.032 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9038 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9047 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00633272 RMS(Int)= 0.00512047 Iteration 2 RMS(Cart)= 0.00013823 RMS(Int)= 0.00512031 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00512031 Iteration 1 RMS(Cart)= 0.00386738 RMS(Int)= 0.00310206 Iteration 2 RMS(Cart)= 0.00235571 RMS(Int)= 0.00345252 Iteration 3 RMS(Cart)= 0.00143205 RMS(Int)= 0.00394301 Iteration 4 RMS(Cart)= 0.00086943 RMS(Int)= 0.00430880 Iteration 5 RMS(Cart)= 0.00052742 RMS(Int)= 0.00454925 Iteration 6 RMS(Cart)= 0.00031979 RMS(Int)= 0.00470070 Iteration 7 RMS(Cart)= 0.00019383 RMS(Int)= 0.00479437 Iteration 8 RMS(Cart)= 0.00011747 RMS(Int)= 0.00485177 Iteration 9 RMS(Cart)= 0.00007118 RMS(Int)= 0.00488678 Iteration 10 RMS(Cart)= 0.00004313 RMS(Int)= 0.00490807 Iteration 11 RMS(Cart)= 0.00002613 RMS(Int)= 0.00492100 Iteration 12 RMS(Cart)= 0.00001583 RMS(Int)= 0.00492884 Iteration 13 RMS(Cart)= 0.00000959 RMS(Int)= 0.00493360 Iteration 14 RMS(Cart)= 0.00000581 RMS(Int)= 0.00493648 Iteration 15 RMS(Cart)= 0.00000352 RMS(Int)= 0.00493823 Iteration 16 RMS(Cart)= 0.00000213 RMS(Int)= 0.00493929 Iteration 17 RMS(Cart)= 0.00000129 RMS(Int)= 0.00493993 Iteration 18 RMS(Cart)= 0.00000078 RMS(Int)= 0.00494032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005688 -0.342680 0.026479 2 6 0 0.033798 0.299257 1.199429 3 6 0 1.152996 0.191680 2.218163 4 1 0 2.111364 0.268965 1.680072 5 6 0 1.087589 -1.126799 3.021060 6 1 0 1.160899 -1.993697 2.353377 7 1 0 1.899087 -1.191059 3.755461 8 1 0 0.137331 -1.214543 3.561746 9 14 0 1.204194 1.738878 3.352395 10 6 0 -0.357568 1.831916 4.422844 11 1 0 -0.334434 2.708712 5.080787 12 1 0 -1.254460 1.916830 3.797631 13 1 0 -0.483337 0.945073 5.054666 14 6 0 1.320600 3.290910 2.271826 15 1 0 1.324104 4.199802 2.884831 16 1 0 2.235361 3.296484 1.667256 17 1 0 0.472038 3.353349 1.580386 18 6 0 2.735731 1.634689 4.464792 19 6 0 4.028187 1.761143 3.919367 20 6 0 5.170049 1.675569 4.716388 21 6 0 5.047074 1.460926 6.090840 22 6 0 3.778677 1.332918 6.657529 23 6 0 2.641058 1.418974 5.851637 24 1 0 1.663269 1.317578 6.316782 25 1 0 3.673882 1.167061 7.727010 26 1 0 5.934504 1.395134 6.715250 27 1 0 6.154812 1.778217 4.266996 28 1 0 4.151310 1.932922 2.851308 29 6 0 -1.140425 -0.327537 -0.944810 30 1 0 -0.838566 0.086203 -1.916995 31 1 0 -1.510768 -1.343546 -1.139482 32 1 0 -1.977757 0.270433 -0.568364 33 1 0 0.883207 -0.918305 -0.277787 34 1 0 -0.875616 0.825172 1.502541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337416 0.000000 3 C 2.530876 1.517233 0.000000 4 H 2.746334 2.132654 1.101809 0.000000 5 C 3.279156 2.542135 1.545092 2.189639 0.000000 6 H 3.078120 2.803496 2.189570 2.544870 1.096671 7 H 4.267319 3.497662 2.198158 2.546364 1.096358 8 H 3.643567 2.807641 2.194140 3.104561 1.096828 9 Si 4.102562 2.842112 1.919095 2.404218 2.887124 10 C 4.918215 3.590629 3.135729 4.007647 3.578753 11 H 5.913772 4.583232 4.091762 4.847593 4.579931 12 H 4.573286 3.320664 3.356592 4.304450 3.918155 13 H 5.213455 3.943014 3.360199 4.310160 3.300912 14 C 4.469178 3.428685 3.104223 3.179250 4.486847 15 H 5.526530 4.440689 4.066788 4.186012 5.333589 16 H 4.572428 3.748214 3.333889 3.030084 4.766088 17 H 4.036426 3.108804 3.296455 3.494388 4.746174 18 C 5.573307 4.443695 3.103976 3.163812 3.525131 19 C 5.980062 5.048794 3.691075 3.303823 4.218327 20 C 7.262176 6.375289 4.957799 4.533575 5.233917 21 C 8.089811 7.099882 5.636706 5.430842 5.638918 22 C 7.811139 6.699510 5.282480 5.356026 5.149376 23 C 6.631822 5.449276 4.113723 4.359479 4.111739 24 H 6.713564 5.466211 4.280970 4.774878 4.143449 25 H 8.662167 7.524135 6.136255 6.309793 5.839235 26 H 9.105521 8.151292 6.673448 6.421657 6.595435 27 H 7.764787 7.004578 5.633204 5.031848 5.972288 28 H 5.508558 4.727734 3.524583 2.881307 4.333254 29 C 1.502400 2.523773 3.941289 4.221368 4.618548 30 H 2.161897 3.243225 4.590967 4.655575 5.437447 31 H 2.158897 3.248844 4.552619 4.865174 4.910046 32 H 2.159583 2.678110 4.191962 4.666516 4.922659 33 H 1.092686 2.094306 2.744925 2.598305 3.311741 34 H 2.078300 1.093389 2.242475 3.043507 3.157573 6 7 8 9 10 6 H 0.000000 7 H 1.776229 0.000000 8 H 1.764916 1.772530 0.000000 9 Si 3.864198 3.038069 3.147176 0.000000 10 C 4.606924 3.830962 3.204267 1.895684 0.000000 11 H 5.638035 4.685436 4.233435 2.509042 1.096447 12 H 4.817888 4.427822 3.434853 2.504971 1.096593 13 H 4.317041 3.453540 2.697773 2.524997 1.096133 14 C 5.287648 4.756455 4.833541 1.894725 3.093831 15 H 6.218400 5.490900 5.584064 2.507816 3.286394 16 H 5.441621 4.961019 5.323549 2.515777 4.057278 17 H 5.446369 5.236321 4.990335 2.506509 3.329049 18 C 4.483676 3.031167 3.960467 1.895756 3.099864 19 C 4.977197 3.643546 4.911350 2.880432 4.415127 20 C 5.926265 4.454226 5.917280 4.194340 5.537614 21 C 6.403547 4.732531 6.136777 4.726951 5.668334 22 C 6.036958 4.280809 5.415980 4.209118 4.727721 23 C 5.106371 3.428812 4.295074 2.900539 3.347197 24 H 5.188979 3.592942 4.041083 3.029164 2.816972 25 H 6.721711 4.948113 5.960592 5.056044 5.254725 26 H 7.300508 5.633235 7.096634 5.814016 6.710892 27 H 6.544344 5.214352 6.757520 5.034547 6.514467 28 H 4.960729 3.955914 5.150076 2.995703 4.775972 29 C 4.353184 5.663642 4.767439 5.313499 5.838476 30 H 5.153631 6.426733 5.714972 5.888181 6.593362 31 H 4.445286 5.967481 4.983414 6.086815 6.507910 32 H 4.849125 5.988433 4.872017 5.258659 5.474979 33 H 2.855976 4.168152 3.922511 4.510196 5.585621 34 H 3.580131 4.103634 3.070313 2.929578 3.132104 11 12 13 14 15 11 H 0.000000 12 H 1.766357 0.000000 13 H 1.770106 1.766091 0.000000 14 C 3.311851 3.293496 4.062183 0.000000 15 H 3.129907 3.562886 4.309093 1.096299 0.000000 16 H 4.312947 4.315182 4.939129 1.096505 1.768859 17 H 3.649488 3.156036 4.333953 1.096378 1.773154 18 C 3.310421 4.055408 3.344536 3.091078 3.326977 19 C 4.612943 5.286342 4.723211 3.519318 3.785417 20 C 5.612442 6.494354 5.710414 4.837713 4.951530 21 C 5.615853 6.721309 5.650240 5.640950 5.624984 22 C 4.614824 5.818285 4.569941 5.395393 5.336403 23 C 3.333344 4.431914 3.259078 4.250035 4.274261 24 H 2.730157 3.901073 2.517860 4.513661 4.494501 25 H 5.044380 6.347497 4.947037 6.309334 6.177837 26 H 6.610335 7.775980 6.644454 6.680276 6.617708 27 H 6.605936 7.425418 6.736437 5.444130 5.577652 28 H 5.068957 5.488000 5.225953 3.192624 3.623943 29 C 6.795311 5.247945 6.168063 5.431072 6.421592 30 H 7.490037 6.015074 7.033342 5.698980 6.682542 31 H 7.516403 5.922063 6.682878 6.413412 7.413521 32 H 6.368566 4.721832 5.857209 5.298030 6.186015 33 H 6.584240 5.405242 5.811598 4.940579 6.032541 34 H 4.079761 2.569568 3.575730 3.390432 4.258828 16 17 18 19 20 16 H 0.000000 17 H 1.766377 0.000000 18 C 3.292133 4.049432 0.000000 19 C 3.262437 4.544463 1.408517 0.000000 20 C 4.531772 5.892432 2.447626 1.395140 0.000000 21 C 5.553656 6.697493 2.831348 2.417345 1.396536 22 C 5.580344 6.386970 2.446813 2.782654 2.412749 23 C 4.604202 5.166240 1.406711 2.403097 2.783960 24 H 5.085415 5.291205 2.163469 3.396643 3.871295 25 H 6.582127 7.267231 3.426494 3.869962 3.400138 26 H 6.540721 7.748546 3.918430 3.403670 2.158353 27 H 4.942255 6.480188 3.427804 2.154919 1.087312 28 H 2.632896 4.143658 2.167057 1.088768 2.140696 29 C 5.599316 4.746111 6.938207 7.398469 8.711123 30 H 5.709798 4.962217 7.476672 7.781634 9.090176 31 H 6.590989 5.778410 7.636133 8.118563 9.382941 32 H 5.648481 4.485866 7.029283 7.644168 8.999674 33 H 4.834868 4.676418 5.695759 5.889519 7.074388 34 H 3.976517 2.865992 4.740473 5.546564 6.899424 21 22 23 24 25 21 C 0.000000 22 C 1.395118 0.000000 23 C 2.418242 1.396798 0.000000 24 H 3.394368 2.142730 1.087525 0.000000 25 H 2.156169 1.087326 2.155738 2.460479 0.000000 26 H 1.087082 2.157497 3.404876 4.290482 2.487184 27 H 2.157351 3.399847 3.871255 4.958606 4.301188 28 H 3.394074 3.871198 3.398085 4.310279 4.958522 29 C 9.538559 9.205989 7.971299 7.955993 10.030544 30 H 10.032749 9.818131 8.616015 8.693133 10.702208 31 H 10.156176 9.794645 8.587487 8.529477 10.573477 32 H 9.752463 9.299405 7.991809 7.858678 10.077608 33 H 7.972323 7.845403 6.791373 7.006854 8.730027 34 H 7.518972 6.963774 5.624432 5.464917 7.717437 26 27 28 29 30 26 H 0.000000 27 H 2.487818 0.000000 28 H 4.289410 2.458074 0.000000 29 C 10.568762 9.209647 6.893667 0.000000 30 H 11.050042 9.487465 7.144645 1.098837 0.000000 31 H 11.163748 9.886179 7.662949 1.098784 1.760841 32 H 10.812948 9.580856 7.212731 1.095629 1.774965 33 H 8.931414 7.464322 5.348011 2.211112 2.580803 34 H 8.595052 7.614291 5.321304 2.718159 3.498668 31 32 33 34 31 H 0.000000 32 H 1.774593 0.000000 33 H 2.579626 3.111695 0.000000 34 H 3.476642 2.410622 3.050039 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1867285 0.2927269 0.2850071 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8303009702 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.003823 0.001975 -0.002400 Rot= 1.000000 -0.000190 0.000122 -0.000105 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938525202 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002101836 0.003270033 -0.002100327 2 6 -0.004423177 -0.009167368 0.003274691 3 6 0.000642869 0.011449811 0.000615631 4 1 0.000415359 -0.007491507 -0.000432791 5 6 0.001247738 0.000337188 -0.001772472 6 1 -0.000004823 -0.000195365 0.000091472 7 1 0.000014792 0.000012416 -0.000076296 8 1 0.000024818 0.000383316 -0.000244184 9 14 -0.000757444 -0.000251009 0.001005860 10 6 0.000051183 0.000284511 0.000149691 11 1 -0.000098323 0.000001367 0.000059864 12 1 0.000003713 -0.000003742 -0.000005713 13 1 0.000025224 -0.000011856 -0.000009207 14 6 0.000026995 -0.000097254 -0.000126293 15 1 0.000021724 -0.000045723 0.000019734 16 1 0.000020112 0.000050517 -0.000022674 17 1 0.000016072 0.000029500 0.000007109 18 6 0.000022292 0.000078241 -0.000015114 19 6 -0.000000393 -0.000014399 0.000052926 20 6 0.000016561 -0.000012938 -0.000008034 21 6 0.000005075 -0.000000130 -0.000004467 22 6 -0.000000954 -0.000010109 -0.000005790 23 6 0.000014250 -0.000009318 0.000007584 24 1 -0.000002562 0.000011681 0.000002249 25 1 0.000001388 -0.000000572 0.000001868 26 1 0.000002063 0.000000494 -0.000001208 27 1 0.000004186 -0.000003971 0.000000808 28 1 0.000023014 0.000014129 -0.000010045 29 6 0.000097889 0.000227049 -0.000133754 30 1 -0.000061960 -0.000025874 -0.000007621 31 1 0.000074911 0.000014588 0.000044812 32 1 0.000023208 -0.000008233 0.000005906 33 1 0.000026810 0.000101517 -0.000099424 34 1 0.000425553 0.001083010 -0.000264793 ------------------------------------------------------------------- Cartesian Forces: Max 0.011449811 RMS 0.001800456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947376 RMS 0.000650971 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 10 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00086 0.00103 0.00175 0.00232 0.00246 Eigenvalues --- 0.00280 0.01032 0.01424 0.01875 0.01981 Eigenvalues --- 0.02090 0.02114 0.02138 0.02144 0.02152 Eigenvalues --- 0.02183 0.02404 0.02745 0.02933 0.03088 Eigenvalues --- 0.03445 0.04325 0.04657 0.05008 0.05371 Eigenvalues --- 0.05419 0.05446 0.05573 0.05748 0.05831 Eigenvalues --- 0.07150 0.07188 0.09715 0.11293 0.12755 Eigenvalues --- 0.13405 0.14109 0.14710 0.15334 0.15935 Eigenvalues --- 0.15985 0.15992 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16021 0.16042 0.16137 0.16182 Eigenvalues --- 0.16258 0.16629 0.16755 0.16984 0.17371 Eigenvalues --- 0.18461 0.19077 0.19770 0.19915 0.20044 Eigenvalues --- 0.21356 0.21998 0.22003 0.23458 0.23868 Eigenvalues --- 0.28373 0.31704 0.33389 0.33842 0.33860 Eigenvalues --- 0.33890 0.34014 0.34033 0.34050 0.34094 Eigenvalues --- 0.34125 0.34130 0.34163 0.34310 0.34398 Eigenvalues --- 0.34511 0.34792 0.34949 0.35115 0.35125 Eigenvalues --- 0.35128 0.35153 0.35613 0.41358 0.41437 Eigenvalues --- 0.44688 0.45549 0.46236 0.46351 0.58557 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.99035611D-04 EMin= 8.61334823D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02497510 RMS(Int)= 0.00047531 Iteration 2 RMS(Cart)= 0.00066223 RMS(Int)= 0.00006461 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00006461 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000284 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52735 0.00025 0.00000 -0.00043 -0.00043 2.52692 R2 2.83912 -0.00004 0.00000 -0.00005 -0.00005 2.83907 R3 2.06488 0.00000 0.00000 -0.00005 -0.00005 2.06483 R4 2.86715 0.00048 0.00000 0.00378 0.00378 2.87094 R5 2.06621 0.00009 0.00000 -0.00023 -0.00023 2.06598 R6 2.08212 0.00005 0.00000 0.00006 0.00006 2.08218 R7 2.91980 -0.00155 0.00000 0.00022 0.00022 2.92002 R8 3.62656 0.00065 0.00000 -0.00090 -0.00090 3.62566 R9 2.07241 0.00010 0.00000 0.00001 0.00001 2.07242 R10 2.07182 -0.00004 0.00000 0.00004 0.00004 2.07186 R11 2.07270 -0.00017 0.00000 -0.00007 -0.00007 2.07263 R12 3.58232 0.00014 0.00000 -0.00037 -0.00037 3.58195 R13 3.58051 0.00002 0.00000 0.00046 0.00046 3.58097 R14 3.58246 0.00008 0.00000 -0.00019 -0.00019 3.58227 R15 2.07198 0.00003 0.00000 -0.00002 -0.00002 2.07196 R16 2.07226 0.00000 0.00000 0.00001 0.00001 2.07227 R17 2.07139 0.00000 0.00000 -0.00004 -0.00004 2.07135 R18 2.07171 -0.00003 0.00000 -0.00002 -0.00002 2.07168 R19 2.07209 0.00003 0.00000 0.00020 0.00020 2.07229 R20 2.07185 -0.00001 0.00000 0.00004 0.00004 2.07190 R21 2.66171 0.00003 0.00000 0.00008 0.00008 2.66179 R22 2.65830 0.00002 0.00000 -0.00012 -0.00012 2.65818 R23 2.63643 0.00001 0.00000 -0.00008 -0.00008 2.63635 R24 2.05747 0.00001 0.00000 0.00000 0.00000 2.05747 R25 2.63907 -0.00001 0.00000 0.00004 0.00004 2.63911 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63639 0.00000 0.00000 -0.00008 -0.00008 2.63631 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63957 0.00001 0.00000 0.00011 0.00011 2.63967 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05512 0.00000 0.00000 0.00006 0.00006 2.05518 R32 2.07650 -0.00002 0.00000 -0.00010 -0.00010 2.07640 R33 2.07640 -0.00005 0.00000 -0.00001 -0.00001 2.07639 R34 2.07044 -0.00002 0.00000 -0.00007 -0.00007 2.07037 A1 2.18730 -0.00002 0.00000 -0.00030 -0.00030 2.18700 A2 2.07167 0.00006 0.00000 0.00085 0.00085 2.07252 A3 2.02409 -0.00004 0.00000 -0.00055 -0.00055 2.02354 A4 2.17772 0.00022 0.00000 0.00031 0.00003 2.17775 A5 2.04488 0.00037 0.00000 0.00256 0.00228 2.04715 A6 2.05049 -0.00027 0.00000 0.00296 0.00268 2.05316 A7 1.88466 0.00037 0.00000 0.00202 0.00142 1.88608 A8 1.95863 -0.00086 0.00000 -0.00756 -0.00764 1.95100 A9 1.93837 0.00091 0.00000 0.01171 0.01163 1.95001 A10 1.92885 -0.00262 0.00000 -0.03170 -0.03172 1.89714 A11 1.78123 0.00234 0.00000 0.03016 0.03007 1.81130 A12 1.96273 0.00008 0.00000 -0.00201 -0.00190 1.96083 A13 1.93408 0.00040 0.00000 0.00122 0.00122 1.93529 A14 1.94633 0.00000 0.00000 -0.00007 -0.00007 1.94626 A15 1.94024 -0.00066 0.00000 -0.00027 -0.00027 1.93998 A16 1.88811 -0.00012 0.00000 -0.00075 -0.00075 1.88736 A17 1.87004 0.00012 0.00000 -0.00052 -0.00052 1.86952 A18 1.88217 0.00027 0.00000 0.00034 0.00034 1.88251 A19 1.92978 0.00027 0.00000 -0.00071 -0.00071 1.92907 A20 1.90178 -0.00019 0.00000 -0.00033 -0.00033 1.90144 A21 1.90080 -0.00003 0.00000 -0.00034 -0.00034 1.90046 A22 1.90970 -0.00002 0.00000 0.00127 0.00127 1.91097 A23 1.91445 -0.00010 0.00000 0.00083 0.00083 1.91527 A24 1.90713 0.00006 0.00000 -0.00074 -0.00074 1.90640 A25 1.93982 0.00018 0.00000 0.00044 0.00044 1.94026 A26 1.93443 -0.00003 0.00000 -0.00019 -0.00019 1.93425 A27 1.96092 -0.00007 0.00000 -0.00049 -0.00049 1.96043 A28 1.87283 -0.00006 0.00000 0.00013 0.00013 1.87296 A29 1.87918 -0.00005 0.00000 0.00043 0.00043 1.87961 A30 1.87281 0.00002 0.00000 -0.00030 -0.00030 1.87250 A31 1.93951 -0.00009 0.00000 0.00111 0.00111 1.94062 A32 1.94966 0.00008 0.00000 -0.00272 -0.00271 1.94694 A33 1.93774 0.00005 0.00000 0.00247 0.00247 1.94021 A34 1.87698 -0.00001 0.00000 -0.00038 -0.00038 1.87659 A35 1.88378 0.00001 0.00000 -0.00057 -0.00057 1.88321 A36 1.87305 -0.00003 0.00000 0.00002 0.00002 1.87307 A37 2.10500 0.00006 0.00000 -0.00010 -0.00010 2.10489 A38 2.13241 -0.00002 0.00000 0.00012 0.00012 2.13253 A39 2.04574 -0.00004 0.00000 -0.00002 -0.00002 2.04572 A40 2.12268 0.00002 0.00000 -0.00001 -0.00001 2.12267 A41 2.09186 0.00001 0.00000 0.00005 0.00005 2.09190 A42 2.06865 -0.00003 0.00000 -0.00004 -0.00004 2.06861 A43 2.09394 0.00000 0.00000 0.00003 0.00003 2.09398 A44 2.09366 0.00001 0.00000 0.00004 0.00004 2.09370 A45 2.09559 0.00000 0.00000 -0.00008 -0.00008 2.09551 A46 2.08740 0.00000 0.00000 -0.00003 -0.00003 2.08738 A47 2.09755 0.00000 0.00000 -0.00007 -0.00007 2.09747 A48 2.09824 0.00000 0.00000 0.00010 0.00010 2.09834 A49 2.09493 0.00001 0.00000 -0.00001 -0.00001 2.09492 A50 2.09572 -0.00001 0.00000 0.00007 0.00007 2.09579 A51 2.09254 0.00000 0.00000 -0.00007 -0.00007 2.09247 A52 2.12168 0.00001 0.00000 0.00003 0.00003 2.12171 A53 2.09033 -0.00001 0.00000 0.00009 0.00009 2.09042 A54 2.07117 -0.00001 0.00000 -0.00011 -0.00011 2.07105 A55 1.94573 0.00012 0.00000 -0.00015 -0.00015 1.94558 A56 1.94157 -0.00013 0.00000 0.00012 0.00012 1.94169 A57 1.94592 -0.00002 0.00000 0.00007 0.00007 1.94599 A58 1.85876 0.00000 0.00000 -0.00018 -0.00018 1.85858 A59 1.88434 -0.00002 0.00000 0.00014 0.00014 1.88448 A60 1.88383 0.00005 0.00000 -0.00002 -0.00002 1.88382 D1 3.05636 0.00134 0.00000 0.02155 0.02154 3.07791 D2 0.07133 -0.00113 0.00000 -0.02358 -0.02358 0.04776 D3 -0.10343 0.00121 0.00000 0.02167 0.02167 -0.08176 D4 -3.08846 -0.00127 0.00000 -0.02346 -0.02345 -3.11191 D5 2.09149 -0.00005 0.00000 0.00057 0.00057 2.09207 D6 -2.11973 -0.00006 0.00000 0.00033 0.00033 -2.11940 D7 -0.01588 -0.00009 0.00000 0.00044 0.00044 -0.01543 D8 -1.03234 0.00008 0.00000 0.00044 0.00044 -1.03190 D9 1.03962 0.00007 0.00000 0.00020 0.00020 1.03982 D10 -3.13971 0.00004 0.00000 0.00031 0.00031 -3.13940 D11 0.78539 -0.00495 0.00000 0.00000 0.00000 0.78539 D12 -1.34474 -0.00137 0.00000 0.04323 0.04325 -1.30149 D13 2.72481 -0.00153 0.00000 0.04252 0.04255 2.76736 D14 -2.51322 -0.00241 0.00000 0.04523 0.04523 -2.46799 D15 1.63983 0.00116 0.00000 0.08846 0.08847 1.72830 D16 -0.57381 0.00101 0.00000 0.08775 0.08778 -0.48603 D17 1.04029 -0.00090 0.00000 -0.01717 -0.01708 1.02322 D18 -3.13845 -0.00078 0.00000 -0.01734 -0.01725 3.12749 D19 -1.03734 -0.00088 0.00000 -0.01714 -0.01705 -1.05438 D20 -1.06448 0.00103 0.00000 0.00743 0.00733 -1.05715 D21 1.03997 0.00115 0.00000 0.00726 0.00716 1.04712 D22 3.14108 0.00105 0.00000 0.00747 0.00736 -3.13474 D23 -3.04241 -0.00031 0.00000 -0.00911 -0.00910 -3.05151 D24 -0.93797 -0.00018 0.00000 -0.00928 -0.00927 -0.94724 D25 1.16314 -0.00028 0.00000 -0.00908 -0.00907 1.15408 D26 1.14824 -0.00081 0.00000 -0.00884 -0.00893 1.13931 D27 -0.95125 -0.00084 0.00000 -0.00976 -0.00985 -0.96110 D28 -3.03021 -0.00079 0.00000 -0.00848 -0.00857 -3.03878 D29 -3.13010 0.00122 0.00000 0.01411 0.01420 -3.11589 D30 1.05360 0.00119 0.00000 0.01319 0.01329 1.06689 D31 -1.02536 0.00124 0.00000 0.01447 0.01457 -1.01080 D32 -1.06315 -0.00045 0.00000 -0.00653 -0.00654 -1.06968 D33 3.12055 -0.00048 0.00000 -0.00744 -0.00745 3.11309 D34 1.04158 -0.00043 0.00000 -0.00616 -0.00617 1.03541 D35 3.13366 0.00005 0.00000 0.00359 0.00359 3.13725 D36 -1.06844 0.00007 0.00000 0.00391 0.00391 -1.06453 D37 1.02664 0.00003 0.00000 0.00306 0.00306 1.02970 D38 -1.05478 -0.00003 0.00000 0.00354 0.00354 -1.05124 D39 1.02630 0.00000 0.00000 0.00386 0.00386 1.03016 D40 3.12138 -0.00004 0.00000 0.00301 0.00301 3.12440 D41 1.03709 -0.00002 0.00000 0.00392 0.00392 1.04101 D42 3.11817 0.00000 0.00000 0.00425 0.00425 3.12241 D43 -1.06994 -0.00004 0.00000 0.00340 0.00340 -1.06654 D44 3.11413 0.00011 0.00000 0.00009 0.00009 3.11422 D45 -1.07280 0.00009 0.00000 -0.00147 -0.00147 -1.07427 D46 1.01727 0.00013 0.00000 -0.00159 -0.00159 1.01568 D47 1.00230 -0.00009 0.00000 0.00039 0.00039 1.00269 D48 3.09856 -0.00012 0.00000 -0.00117 -0.00117 3.09739 D49 -1.09455 -0.00008 0.00000 -0.00129 -0.00130 -1.09585 D50 -1.09405 0.00000 0.00000 -0.00094 -0.00094 -1.09499 D51 1.00221 -0.00002 0.00000 -0.00251 -0.00251 0.99970 D52 3.09228 0.00002 0.00000 -0.00263 -0.00263 3.08965 D53 1.19743 -0.00016 0.00000 -0.01024 -0.01024 1.18719 D54 -1.93427 -0.00015 0.00000 -0.00932 -0.00932 -1.94360 D55 -2.97161 0.00009 0.00000 -0.01081 -0.01081 -2.98242 D56 0.17987 0.00011 0.00000 -0.00990 -0.00990 0.16997 D57 -0.87819 0.00005 0.00000 -0.00920 -0.00920 -0.88739 D58 2.27329 0.00006 0.00000 -0.00829 -0.00829 2.26500 D59 -3.13113 0.00002 0.00000 0.00071 0.00071 -3.13043 D60 0.01358 0.00002 0.00000 0.00008 0.00008 0.01366 D61 0.00105 0.00001 0.00000 -0.00016 -0.00016 0.00089 D62 -3.13742 0.00000 0.00000 -0.00079 -0.00079 -3.13821 D63 3.13182 -0.00002 0.00000 -0.00077 -0.00077 3.13105 D64 -0.01200 -0.00002 0.00000 -0.00019 -0.00019 -0.01219 D65 -0.00020 -0.00001 0.00000 0.00011 0.00011 -0.00009 D66 3.13916 0.00000 0.00000 0.00069 0.00069 3.13986 D67 -0.00116 0.00000 0.00000 -0.00008 -0.00008 -0.00124 D68 -3.14046 0.00000 0.00000 -0.00041 -0.00041 -3.14087 D69 3.13736 0.00000 0.00000 0.00053 0.00053 3.13789 D70 -0.00194 0.00000 0.00000 0.00021 0.00021 -0.00174 D71 0.00038 0.00000 0.00000 0.00038 0.00038 0.00076 D72 -3.14004 0.00000 0.00000 -0.00066 -0.00066 -3.14070 D73 3.13968 0.00000 0.00000 0.00071 0.00071 3.14039 D74 -0.00074 0.00000 0.00000 -0.00034 -0.00034 -0.00108 D75 0.00045 0.00000 0.00000 -0.00043 -0.00043 0.00002 D76 -3.14007 0.00000 0.00000 -0.00091 -0.00091 -3.14098 D77 3.14087 0.00000 0.00000 0.00062 0.00062 3.14148 D78 0.00036 0.00000 0.00000 0.00013 0.00013 0.00049 D79 -0.00054 0.00000 0.00000 0.00018 0.00018 -0.00036 D80 -3.13993 0.00000 0.00000 -0.00039 -0.00039 -3.14032 D81 3.13998 0.00000 0.00000 0.00066 0.00066 3.14064 D82 0.00059 0.00000 0.00000 0.00009 0.00009 0.00068 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.123316 0.001800 NO RMS Displacement 0.025013 0.001200 NO Predicted change in Energy=-2.048860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007961 -0.370817 0.036341 2 6 0 0.033429 0.304955 1.189466 3 6 0 1.156611 0.212339 2.208269 4 1 0 2.114580 0.260624 1.666035 5 6 0 1.102954 -1.112269 3.002120 6 1 0 1.169335 -1.974894 2.328200 7 1 0 1.923577 -1.180711 3.725960 8 1 0 0.159418 -1.205284 3.553516 9 14 0 1.203081 1.749202 3.355870 10 6 0 -0.360172 1.827958 4.424943 11 1 0 -0.342506 2.700630 5.088496 12 1 0 -1.256670 1.912020 3.799042 13 1 0 -0.482132 0.936194 5.050518 14 6 0 1.318445 3.310737 2.288535 15 1 0 1.319461 4.215083 2.908213 16 1 0 2.235783 3.321165 1.687758 17 1 0 0.472722 3.378996 1.594136 18 6 0 2.734269 1.638599 4.467959 19 6 0 4.027101 1.760760 3.922336 20 6 0 5.168798 1.669617 4.718904 21 6 0 5.045393 1.453641 6.093131 22 6 0 3.776710 1.329453 6.659923 23 6 0 2.639173 1.421139 5.854437 24 1 0 1.661164 1.322251 6.319731 25 1 0 3.671503 1.161745 7.729069 26 1 0 5.932812 1.382914 6.717020 27 1 0 6.153865 1.768650 4.269373 28 1 0 4.150671 1.932959 2.854397 29 6 0 -1.147026 -0.348018 -0.943011 30 1 0 -0.825736 0.025767 -1.925044 31 1 0 -1.549221 -1.356870 -1.109646 32 1 0 -1.966636 0.288001 -0.590821 33 1 0 0.851924 -0.983561 -0.244818 34 1 0 -0.850843 0.887654 1.461056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337191 0.000000 3 C 2.532503 1.519235 0.000000 4 H 2.749509 2.135480 1.101841 0.000000 5 C 3.252649 2.537345 1.545207 2.166412 0.000000 6 H 3.035079 2.790109 2.190555 2.515847 1.096675 7 H 4.242647 3.494805 2.198228 2.521352 1.096380 8 H 3.618684 2.808100 2.194023 3.087738 1.096791 9 Si 4.120725 2.854337 1.918618 2.429452 2.884993 10 C 4.921229 3.597606 3.134405 4.023991 3.579120 11 H 5.921991 4.591625 4.090800 4.868690 4.580450 12 H 4.574772 3.325191 3.353117 4.317656 3.917810 13 H 5.203372 3.946135 3.359735 4.319031 3.302217 14 C 4.515038 3.448760 3.103659 3.213180 4.485379 15 H 5.571371 4.460613 4.066743 4.220541 5.332577 16 H 4.625180 3.767782 3.331718 3.063017 4.760902 17 H 4.088873 3.131528 3.297360 3.524928 4.748798 18 C 5.585411 4.452152 3.103131 3.183333 3.518117 19 C 5.993855 5.053450 3.684473 3.316479 4.201396 20 C 7.272455 6.378969 4.952230 4.542413 5.217022 21 C 8.096280 7.105293 5.635212 5.441703 5.628594 22 C 7.815785 6.707283 5.284892 5.370660 5.146893 23 C 6.638424 5.458729 4.117491 4.377751 4.112644 24 H 6.718143 5.477593 4.288426 4.794739 4.152714 25 H 8.664022 7.532336 6.140463 6.324271 5.840602 26 H 9.110424 8.155891 6.671670 6.430465 6.584371 27 H 7.775859 7.006281 5.625194 5.036599 5.951246 28 H 5.526576 4.730124 3.513177 2.890428 4.310895 29 C 1.502371 2.523352 3.943515 4.220858 4.605491 30 H 2.161728 3.242882 4.587896 4.647200 5.412201 31 H 2.158951 3.248440 4.559880 4.872795 4.899029 32 H 2.159579 2.677680 4.194676 4.663741 4.928728 33 H 1.092661 2.094607 2.746024 2.606464 3.259169 34 H 2.079425 1.093268 2.245940 3.037913 3.192474 6 7 8 9 10 6 H 0.000000 7 H 1.775765 0.000000 8 H 1.764549 1.772737 0.000000 9 Si 3.863436 3.039814 3.139632 0.000000 10 C 4.604064 3.841376 3.198424 1.895489 0.000000 11 H 5.636082 4.696428 4.226613 2.509193 1.096436 12 H 4.812170 4.436698 3.432663 2.504653 1.096598 13 H 4.314255 3.467445 2.690452 2.524432 1.096112 14 C 5.287882 4.754521 4.830939 1.894968 3.095258 15 H 6.218904 5.490743 5.580546 2.508886 3.289377 16 H 5.440194 4.951628 5.317997 2.513988 4.057195 17 H 5.448693 5.238376 4.995294 2.508657 3.333601 18 C 4.481620 3.025936 3.943822 1.895656 3.100527 19 C 4.966206 3.621550 4.887987 2.880296 4.416479 20 C 5.915541 4.431903 5.892119 4.194175 5.539042 21 C 6.399483 4.721128 6.114923 4.726872 5.669488 22 C 6.039945 4.282892 5.399950 4.209100 4.728365 23 C 5.111537 3.436876 4.282701 2.900487 3.347391 24 H 5.200517 3.614046 4.036783 3.029290 2.816338 25 H 6.728205 4.956534 5.947505 5.055995 5.255044 26 H 7.295706 5.620728 7.073797 5.813936 6.712177 27 H 6.528998 5.185496 6.729795 5.034395 6.516164 28 H 4.943335 3.926131 5.125177 2.995585 4.777587 29 C 4.325861 5.649891 4.760300 5.329326 5.845420 30 H 5.106176 6.399074 5.700933 5.913914 6.617173 31 H 4.426205 5.956043 4.968653 6.096203 6.495279 32 H 4.845172 5.993785 4.891374 5.268642 5.487266 33 H 2.775592 4.117570 3.867307 4.533901 5.583948 34 H 3.609326 4.135858 3.127204 2.924242 3.147945 11 12 13 14 15 11 H 0.000000 12 H 1.766435 0.000000 13 H 1.770359 1.765881 0.000000 14 C 3.312215 3.296856 4.063136 0.000000 15 H 3.131986 3.568490 4.311185 1.096286 0.000000 16 H 4.312500 4.317457 4.937945 1.096609 1.768685 17 H 3.651757 3.162978 4.338848 1.096402 1.772796 18 C 3.313536 4.055835 3.343349 3.090387 3.327576 19 C 4.619172 5.287373 4.720793 3.522577 3.792554 20 C 5.619080 6.495501 5.707967 4.839957 4.957358 21 C 5.620830 6.722273 5.648746 5.640381 5.625997 22 C 4.617082 5.818843 4.569745 5.392363 5.332941 23 C 3.333793 4.432066 3.259448 4.246241 4.269427 24 H 2.725906 3.900699 2.520647 4.508001 4.485945 25 H 5.045103 6.347827 4.947544 6.305114 6.172166 26 H 6.615745 7.777094 6.642913 6.679848 6.619003 27 H 6.613803 7.426829 6.733471 5.448214 5.586525 28 H 5.076333 5.489274 5.222964 3.199996 3.636859 29 C 6.805923 5.254223 6.165523 5.468814 6.460447 30 H 7.521845 6.042253 7.043110 5.756977 6.746304 31 H 7.505760 5.904782 6.659162 6.446526 7.444407 32 H 6.380691 4.734172 5.869294 5.312192 6.201907 33 H 6.591218 5.402162 5.788414 5.007645 6.098040 34 H 4.087005 2.584609 3.608676 3.355870 4.228033 16 17 18 19 20 16 H 0.000000 17 H 1.766492 0.000000 18 C 3.287710 4.049992 0.000000 19 C 3.261445 4.546736 1.408561 0.000000 20 C 4.529683 5.894004 2.447625 1.395098 0.000000 21 C 5.548772 6.697557 2.831376 2.417353 1.396558 22 C 5.573490 6.385856 2.446826 2.782644 2.412711 23 C 4.597178 5.164967 1.406646 2.403061 2.783914 24 H 5.077502 5.289031 2.163490 3.396683 3.871279 25 H 6.574331 7.265384 3.426461 3.869947 3.400135 26 H 6.535925 7.748604 3.918460 3.403640 2.158329 27 H 4.942308 6.482707 3.427826 2.154907 1.087311 28 H 2.637225 4.148083 2.167124 1.088768 2.140635 29 C 5.641564 4.790755 6.949079 7.408787 8.718816 30 H 5.769305 5.031378 7.493020 7.794362 9.098281 31 H 6.635943 5.816109 7.644004 8.132394 9.394860 32 H 5.661478 4.503194 7.036610 7.646077 9.000914 33 H 4.917375 4.749468 5.712198 5.914238 7.093185 34 H 3.937084 2.824238 4.739031 5.533041 6.889202 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418248 1.396855 0.000000 24 H 3.394351 2.142736 1.087556 0.000000 25 H 2.156170 1.087322 2.155745 2.460378 0.000000 26 H 1.087084 2.157520 3.404933 4.290512 2.487303 27 H 2.157322 3.399778 3.871209 4.958589 4.301158 28 H 3.394065 3.871188 3.398063 4.310354 4.958508 29 C 9.544597 9.212040 7.979381 7.963865 10.035068 30 H 10.039926 9.827704 8.629774 8.708723 10.710626 31 H 10.162082 9.795309 8.588274 8.525251 10.569876 32 H 9.757176 9.308272 8.002427 7.873140 10.088241 33 H 7.980898 7.847283 6.795421 7.004637 8.725551 34 H 7.519445 6.974070 5.636188 5.486873 7.733998 26 27 28 29 30 26 H 0.000000 27 H 2.487697 0.000000 28 H 4.289340 2.458036 0.000000 29 C 10.573377 9.216954 6.905704 0.000000 30 H 11.054641 9.493328 7.158566 1.098786 0.000000 31 H 11.168883 9.901528 7.682798 1.098777 1.760679 32 H 10.816869 9.578953 7.210885 1.095590 1.774985 33 H 8.937718 7.487534 5.384510 2.210699 2.580009 34 H 8.595837 7.597942 5.296150 2.719218 3.494160 31 32 33 34 31 H 0.000000 32 H 1.774547 0.000000 33 H 2.579300 3.111409 0.000000 34 H 3.483408 2.411385 3.051370 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1852826 0.2925934 0.2843260 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.5529821187 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001559 0.002354 0.001305 Rot= 1.000000 -0.000168 -0.000087 -0.000267 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938734881 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001782627 0.002859041 -0.001815726 2 6 -0.002795627 -0.005459090 0.002609382 3 6 0.000875657 0.006444021 -0.000376850 4 1 0.000024380 -0.003950508 -0.000370114 5 6 -0.000008802 -0.000048952 -0.000007260 6 1 0.000022897 0.000020869 0.000011130 7 1 0.000001184 0.000028682 -0.000023829 8 1 0.000002153 0.000033534 -0.000019111 9 14 -0.000054166 -0.000076177 -0.000014610 10 6 0.000002702 0.000044088 -0.000021831 11 1 -0.000019261 -0.000010839 0.000027084 12 1 0.000016422 -0.000002374 -0.000007271 13 1 0.000020861 0.000008728 0.000012601 14 6 0.000110729 -0.000011405 -0.000077076 15 1 0.000000066 -0.000037403 0.000049132 16 1 -0.000044322 0.000062999 -0.000013757 17 1 -0.000017223 -0.000015242 0.000019626 18 6 0.000021686 -0.000026525 -0.000005536 19 6 -0.000031313 -0.000004049 0.000004006 20 6 0.000023266 0.000012013 0.000015552 21 6 0.000014608 -0.000060959 -0.000025065 22 6 -0.000034196 0.000008716 -0.000008862 23 6 -0.000000823 -0.000011069 0.000050799 24 1 0.000010576 0.000012474 -0.000010710 25 1 0.000004403 0.000018944 0.000004745 26 1 -0.000006206 0.000019490 0.000007883 27 1 -0.000001276 0.000007381 -0.000005633 28 1 -0.000000691 0.000011009 -0.000008827 29 6 0.000004317 -0.000000700 -0.000051691 30 1 -0.000010022 0.000006039 -0.000008095 31 1 0.000005458 0.000016633 0.000008620 32 1 0.000013913 0.000002842 0.000019994 33 1 -0.000000421 -0.000040474 0.000021190 34 1 0.000066447 0.000138263 0.000010110 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444021 RMS 0.001072587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003122336 RMS 0.000375796 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 10 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-04 DEPred=-2.05D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4025D-01 5.0588D-01 Trust test= 1.02D+00 RLast= 1.69D-01 DXMaxT set to 5.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00103 0.00175 0.00232 0.00246 Eigenvalues --- 0.00280 0.00977 0.01425 0.01875 0.01981 Eigenvalues --- 0.02090 0.02114 0.02138 0.02144 0.02152 Eigenvalues --- 0.02183 0.02404 0.02745 0.02924 0.03086 Eigenvalues --- 0.03521 0.04341 0.04631 0.04989 0.05364 Eigenvalues --- 0.05419 0.05450 0.05567 0.05748 0.05836 Eigenvalues --- 0.07151 0.07187 0.09707 0.11308 0.12750 Eigenvalues --- 0.13400 0.14115 0.14704 0.15318 0.15934 Eigenvalues --- 0.15991 0.15992 0.16000 0.16001 0.16005 Eigenvalues --- 0.16013 0.16022 0.16048 0.16134 0.16204 Eigenvalues --- 0.16251 0.16625 0.16762 0.17005 0.17364 Eigenvalues --- 0.18486 0.19101 0.19770 0.19918 0.20045 Eigenvalues --- 0.21353 0.21998 0.22003 0.23458 0.23868 Eigenvalues --- 0.28354 0.31701 0.33386 0.33841 0.33860 Eigenvalues --- 0.33890 0.34015 0.34034 0.34051 0.34094 Eigenvalues --- 0.34125 0.34131 0.34163 0.34310 0.34399 Eigenvalues --- 0.34512 0.34792 0.34949 0.35115 0.35125 Eigenvalues --- 0.35128 0.35153 0.35612 0.41359 0.41437 Eigenvalues --- 0.44688 0.45549 0.46236 0.46351 0.58546 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.55067865D-06 EMin= 8.62145602D-04 Quartic linear search produced a step of 0.06163. Iteration 1 RMS(Cart)= 0.00321716 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52692 0.00009 -0.00003 0.00012 0.00009 2.52702 R2 2.83907 0.00001 0.00000 0.00005 0.00004 2.83911 R3 2.06483 0.00002 0.00000 0.00006 0.00006 2.06489 R4 2.87094 0.00000 0.00023 -0.00011 0.00012 2.87106 R5 2.06598 0.00002 -0.00001 0.00010 0.00008 2.06606 R6 2.08218 0.00003 0.00000 0.00012 0.00012 2.08230 R7 2.92002 -0.00005 0.00001 0.00002 0.00003 2.92005 R8 3.62566 -0.00004 -0.00006 -0.00028 -0.00034 3.62532 R9 2.07242 -0.00002 0.00000 -0.00008 -0.00008 2.07234 R10 2.07186 -0.00002 0.00000 0.00001 0.00001 2.07187 R11 2.07263 -0.00002 0.00000 -0.00004 -0.00005 2.07259 R12 3.58195 -0.00001 -0.00002 0.00001 -0.00001 3.58195 R13 3.58097 0.00001 0.00003 0.00002 0.00005 3.58102 R14 3.58227 0.00001 -0.00001 0.00005 0.00004 3.58231 R15 2.07196 0.00001 0.00000 0.00002 0.00002 2.07198 R16 2.07227 -0.00001 0.00000 -0.00005 -0.00005 2.07222 R17 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 R18 2.07168 0.00000 0.00000 -0.00002 -0.00002 2.07166 R19 2.07229 -0.00003 0.00001 -0.00011 -0.00010 2.07219 R20 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R21 2.66179 -0.00002 0.00001 -0.00008 -0.00007 2.66172 R22 2.65818 0.00002 -0.00001 0.00008 0.00007 2.65825 R23 2.63635 0.00002 0.00000 0.00005 0.00005 2.63640 R24 2.05747 0.00001 0.00000 0.00002 0.00002 2.05749 R25 2.63911 0.00000 0.00000 -0.00002 -0.00001 2.63910 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63631 0.00002 -0.00001 0.00006 0.00005 2.63636 R28 2.05429 0.00000 0.00000 -0.00001 0.00000 2.05429 R29 2.63967 -0.00002 0.00001 -0.00007 -0.00006 2.63961 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05518 -0.00001 0.00000 -0.00005 -0.00005 2.05513 R32 2.07640 0.00001 -0.00001 0.00001 0.00001 2.07641 R33 2.07639 -0.00002 0.00000 -0.00004 -0.00004 2.07635 R34 2.07037 0.00000 0.00000 0.00000 -0.00001 2.07036 A1 2.18700 -0.00001 -0.00002 -0.00019 -0.00021 2.18679 A2 2.07252 0.00000 0.00005 -0.00003 0.00002 2.07254 A3 2.02354 0.00001 -0.00003 0.00023 0.00019 2.02373 A4 2.17775 0.00014 0.00000 0.00058 0.00056 2.17831 A5 2.04715 0.00016 0.00014 0.00018 0.00030 2.04745 A6 2.05316 -0.00015 0.00017 -0.00039 -0.00025 2.05292 A7 1.88608 0.00001 0.00009 -0.00006 -0.00001 1.88607 A8 1.95100 -0.00033 -0.00047 0.00020 -0.00027 1.95073 A9 1.95001 0.00042 0.00072 0.00026 0.00097 1.95098 A10 1.89714 -0.00106 -0.00195 0.00080 -0.00116 1.89598 A11 1.81130 0.00110 0.00185 -0.00068 0.00116 1.81247 A12 1.96083 -0.00009 -0.00012 -0.00054 -0.00065 1.96018 A13 1.93529 0.00001 0.00008 -0.00002 0.00005 1.93535 A14 1.94626 -0.00004 0.00000 0.00008 0.00007 1.94633 A15 1.93998 -0.00004 -0.00002 -0.00024 -0.00026 1.93972 A16 1.88736 0.00001 -0.00005 -0.00016 -0.00021 1.88715 A17 1.86952 0.00003 -0.00003 0.00020 0.00016 1.86969 A18 1.88251 0.00004 0.00002 0.00016 0.00018 1.88270 A19 1.92907 0.00000 -0.00004 -0.00020 -0.00024 1.92883 A20 1.90144 0.00003 -0.00002 0.00093 0.00091 1.90236 A21 1.90046 0.00000 -0.00002 0.00003 0.00001 1.90047 A22 1.91097 -0.00002 0.00008 -0.00026 -0.00018 1.91078 A23 1.91527 -0.00001 0.00005 -0.00033 -0.00028 1.91500 A24 1.90640 0.00000 -0.00005 -0.00017 -0.00021 1.90618 A25 1.94026 0.00005 0.00003 0.00036 0.00039 1.94065 A26 1.93425 -0.00002 -0.00001 0.00007 0.00006 1.93430 A27 1.96043 -0.00002 -0.00003 -0.00036 -0.00039 1.96004 A28 1.87296 0.00000 0.00001 0.00009 0.00009 1.87305 A29 1.87961 -0.00002 0.00003 -0.00027 -0.00025 1.87937 A30 1.87250 0.00002 -0.00002 0.00012 0.00010 1.87261 A31 1.94062 -0.00011 0.00007 -0.00122 -0.00115 1.93946 A32 1.94694 0.00014 -0.00017 0.00139 0.00123 1.94817 A33 1.94021 -0.00004 0.00015 -0.00030 -0.00015 1.94007 A34 1.87659 -0.00001 -0.00002 0.00009 0.00007 1.87666 A35 1.88321 0.00005 -0.00004 0.00002 -0.00001 1.88320 A36 1.87307 -0.00002 0.00000 0.00003 0.00003 1.87310 A37 2.10489 0.00000 -0.00001 0.00000 -0.00001 2.10488 A38 2.13253 0.00000 0.00001 -0.00002 -0.00001 2.13252 A39 2.04572 0.00001 0.00000 0.00003 0.00003 2.04574 A40 2.12267 0.00000 0.00000 0.00001 0.00001 2.12268 A41 2.09190 0.00000 0.00000 -0.00001 -0.00001 2.09189 A42 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 A43 2.09398 -0.00001 0.00000 -0.00004 -0.00003 2.09394 A44 2.09370 0.00000 0.00000 -0.00005 -0.00004 2.09366 A45 2.09551 0.00001 0.00000 0.00008 0.00008 2.09559 A46 2.08738 0.00001 0.00000 0.00002 0.00002 2.08739 A47 2.09747 0.00001 0.00000 0.00006 0.00005 2.09752 A48 2.09834 -0.00001 0.00001 -0.00008 -0.00007 2.09827 A49 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A50 2.09579 -0.00001 0.00000 -0.00004 -0.00004 2.09575 A51 2.09247 0.00000 0.00000 0.00003 0.00003 2.09250 A52 2.12171 -0.00001 0.00000 -0.00003 -0.00003 2.12168 A53 2.09042 0.00000 0.00001 -0.00005 -0.00004 2.09038 A54 2.07105 0.00001 -0.00001 0.00008 0.00007 2.07113 A55 1.94558 0.00002 -0.00001 0.00012 0.00011 1.94569 A56 1.94169 0.00000 0.00001 0.00021 0.00022 1.94191 A57 1.94599 -0.00004 0.00000 -0.00042 -0.00041 1.94557 A58 1.85858 0.00000 -0.00001 0.00009 0.00008 1.85866 A59 1.88448 0.00001 0.00001 0.00000 0.00001 1.88450 A60 1.88382 0.00001 0.00000 0.00001 0.00001 1.88383 D1 3.07791 0.00086 0.00133 0.00277 0.00410 3.08201 D2 0.04776 -0.00078 -0.00145 -0.00125 -0.00270 0.04505 D3 -0.08176 0.00086 0.00134 0.00338 0.00472 -0.07704 D4 -3.11191 -0.00079 -0.00145 -0.00064 -0.00208 -3.11400 D5 2.09207 -0.00001 0.00004 -0.00114 -0.00110 2.09096 D6 -2.11940 0.00001 0.00002 -0.00081 -0.00079 -2.12019 D7 -0.01543 -0.00001 0.00003 -0.00094 -0.00091 -0.01634 D8 -1.03190 -0.00001 0.00003 -0.00173 -0.00171 -1.03361 D9 1.03982 0.00001 0.00001 -0.00140 -0.00139 1.03843 D10 -3.13940 0.00000 0.00002 -0.00153 -0.00151 -3.14091 D11 0.78539 -0.00312 0.00000 0.00000 0.00000 0.78539 D12 -1.30149 -0.00162 0.00267 -0.00107 0.00160 -1.29990 D13 2.76736 -0.00158 0.00262 -0.00072 0.00191 2.76926 D14 -2.46799 -0.00146 0.00279 0.00407 0.00686 -2.46114 D15 1.72830 0.00004 0.00545 0.00300 0.00846 1.73676 D16 -0.48603 0.00009 0.00541 0.00335 0.00876 -0.47727 D17 1.02322 -0.00035 -0.00105 0.00250 0.00145 1.02467 D18 3.12749 -0.00036 -0.00106 0.00233 0.00128 3.12876 D19 -1.05438 -0.00037 -0.00105 0.00243 0.00138 -1.05300 D20 -1.05715 0.00052 0.00045 0.00194 0.00238 -1.05476 D21 1.04712 0.00051 0.00044 0.00177 0.00221 1.04933 D22 -3.13474 0.00050 0.00045 0.00186 0.00231 -3.13243 D23 -3.05151 -0.00013 -0.00056 0.00259 0.00203 -3.04949 D24 -0.94724 -0.00014 -0.00057 0.00242 0.00185 -0.94539 D25 1.15408 -0.00014 -0.00056 0.00251 0.00195 1.15603 D26 1.13931 -0.00034 -0.00055 0.00199 0.00143 1.14074 D27 -0.96110 -0.00033 -0.00061 0.00184 0.00123 -0.95987 D28 -3.03878 -0.00034 -0.00053 0.00148 0.00095 -3.03783 D29 -3.11589 0.00050 0.00088 0.00165 0.00253 -3.11336 D30 1.06689 0.00050 0.00082 0.00150 0.00232 1.06921 D31 -1.01080 0.00049 0.00090 0.00114 0.00205 -1.00875 D32 -1.06968 -0.00016 -0.00040 0.00193 0.00153 -1.06816 D33 3.11309 -0.00015 -0.00046 0.00178 0.00132 3.11442 D34 1.03541 -0.00017 -0.00038 0.00142 0.00104 1.03646 D35 3.13725 -0.00002 0.00022 0.00118 0.00140 3.13864 D36 -1.06453 0.00000 0.00024 0.00156 0.00180 -1.06273 D37 1.02970 -0.00001 0.00019 0.00152 0.00171 1.03141 D38 -1.05124 0.00001 0.00022 0.00204 0.00226 -1.04898 D39 1.03016 0.00002 0.00024 0.00243 0.00267 1.03283 D40 3.12440 0.00002 0.00019 0.00239 0.00257 3.12697 D41 1.04101 -0.00001 0.00024 0.00147 0.00172 1.04273 D42 3.12241 0.00000 0.00026 0.00186 0.00212 3.12454 D43 -1.06654 0.00000 0.00021 0.00182 0.00203 -1.06451 D44 3.11422 -0.00002 0.00001 0.00321 0.00322 3.11744 D45 -1.07427 -0.00001 -0.00009 0.00344 0.00335 -1.07092 D46 1.01568 0.00003 -0.00010 0.00421 0.00411 1.01979 D47 1.00269 -0.00002 0.00002 0.00304 0.00306 1.00576 D48 3.09739 -0.00001 -0.00007 0.00327 0.00319 3.10058 D49 -1.09585 0.00002 -0.00008 0.00404 0.00396 -1.09189 D50 -1.09499 0.00000 -0.00006 0.00370 0.00364 -1.09135 D51 0.99970 0.00001 -0.00015 0.00393 0.00377 1.00347 D52 3.08965 0.00004 -0.00016 0.00470 0.00453 3.09419 D53 1.18719 0.00002 -0.00063 0.00192 0.00129 1.18849 D54 -1.94360 0.00000 -0.00057 0.00068 0.00011 -1.94349 D55 -2.98242 0.00001 -0.00067 0.00149 0.00083 -2.98160 D56 0.16997 0.00000 -0.00061 0.00025 -0.00036 0.16961 D57 -0.88739 -0.00001 -0.00057 0.00087 0.00031 -0.88708 D58 2.26500 -0.00003 -0.00051 -0.00037 -0.00088 2.26413 D59 -3.13043 -0.00001 0.00004 -0.00073 -0.00069 -3.13111 D60 0.01366 0.00000 0.00001 -0.00043 -0.00043 0.01323 D61 0.00089 0.00000 -0.00001 0.00045 0.00044 0.00133 D62 -3.13821 0.00001 -0.00005 0.00075 0.00070 -3.13751 D63 3.13105 0.00001 -0.00005 0.00090 0.00086 3.13191 D64 -0.01219 0.00000 -0.00001 0.00041 0.00040 -0.01179 D65 -0.00009 0.00000 0.00001 -0.00030 -0.00029 -0.00038 D66 3.13986 -0.00001 0.00004 -0.00079 -0.00075 3.13911 D67 -0.00124 0.00000 -0.00001 -0.00005 -0.00006 -0.00130 D68 -3.14087 0.00001 -0.00003 0.00024 0.00021 -3.14066 D69 3.13789 -0.00001 0.00003 -0.00034 -0.00031 3.13758 D70 -0.00174 0.00000 0.00001 -0.00006 -0.00004 -0.00178 D71 0.00076 -0.00001 0.00002 -0.00052 -0.00049 0.00027 D72 -3.14070 0.00001 -0.00004 0.00071 0.00067 -3.14003 D73 3.14039 -0.00002 0.00004 -0.00080 -0.00076 3.13963 D74 -0.00108 0.00001 -0.00002 0.00043 0.00041 -0.00067 D75 0.00002 0.00001 -0.00003 0.00067 0.00064 0.00066 D76 -3.14098 0.00002 -0.00006 0.00102 0.00096 -3.14002 D77 3.14148 -0.00001 0.00004 -0.00056 -0.00052 3.14096 D78 0.00049 0.00000 0.00001 -0.00021 -0.00021 0.00028 D79 -0.00036 -0.00001 0.00001 -0.00026 -0.00025 -0.00060 D80 -3.14032 0.00001 -0.00002 0.00023 0.00021 -3.14011 D81 3.14064 -0.00001 0.00004 -0.00061 -0.00056 3.14008 D82 0.00068 0.00000 0.00001 -0.00012 -0.00011 0.00057 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.016378 0.001800 NO RMS Displacement 0.003219 0.001200 NO Predicted change in Energy=-1.934859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008596 -0.374045 0.036744 2 6 0 0.033508 0.303781 1.188696 3 6 0 1.155859 0.211775 2.208564 4 1 0 2.114341 0.257646 1.666894 5 6 0 1.100839 -1.112233 3.003355 6 1 0 1.168945 -1.975375 2.330338 7 1 0 1.919971 -1.180013 3.728955 8 1 0 0.156088 -1.204798 3.552692 9 14 0 1.202914 1.748548 3.355962 10 6 0 -0.359714 1.826694 4.425984 11 1 0 -0.342973 2.699997 5.088749 12 1 0 -1.256764 1.908650 3.800643 13 1 0 -0.479723 0.935448 5.052671 14 6 0 1.317607 3.311036 2.289909 15 1 0 1.322085 4.213995 2.911575 16 1 0 2.232584 3.321637 1.685641 17 1 0 0.469265 3.381831 1.598955 18 6 0 2.734489 1.637829 4.467543 19 6 0 4.027055 1.761356 3.921696 20 6 0 5.169037 1.670968 4.717988 21 6 0 5.046092 1.454458 6.092165 22 6 0 3.777599 1.329570 6.659293 23 6 0 2.639833 1.420325 5.854083 24 1 0 1.661986 1.321111 6.319584 25 1 0 3.672786 1.162334 7.728554 26 1 0 5.933642 1.384927 6.715998 27 1 0 6.153888 1.771260 4.268256 28 1 0 4.150218 1.934290 2.853817 29 6 0 -1.145354 -0.347115 -0.945215 30 1 0 -0.820282 0.024194 -1.926947 31 1 0 -1.552079 -1.354162 -1.111639 32 1 0 -1.962556 0.293202 -0.595240 33 1 0 0.848571 -0.992227 -0.240906 34 1 0 -0.847289 0.893734 1.456057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337241 0.000000 3 C 2.532970 1.519299 0.000000 4 H 2.750142 2.135572 1.101906 0.000000 5 C 3.252160 2.537179 1.545224 2.165613 0.000000 6 H 3.035035 2.790541 2.190577 2.514023 1.096634 7 H 4.242803 3.494754 2.198301 2.521257 1.096388 8 H 3.616512 2.807011 2.193832 3.087026 1.096766 9 Si 4.121937 2.855154 1.918439 2.430316 2.884236 10 C 4.922597 3.599156 3.133988 4.024355 3.576923 11 H 5.923200 4.592821 4.090625 4.869554 4.578926 12 H 4.575538 3.326060 3.351843 4.317759 3.914038 13 H 5.205407 3.948761 3.359729 4.318804 3.300132 14 C 4.518339 3.450386 3.104545 3.216539 4.485678 15 H 5.575434 4.463016 4.066893 4.222510 5.331611 16 H 4.625993 3.767007 3.332270 3.066329 4.761976 17 H 4.095785 3.135696 3.300347 3.531490 4.750562 18 C 5.586065 4.452619 3.103013 3.183256 3.517882 19 C 5.994937 5.053933 3.685077 3.317191 4.202809 20 C 7.273513 6.379558 4.952984 4.542887 5.218851 21 C 8.097000 7.105917 5.635648 5.441557 5.629713 22 C 7.816375 6.708047 5.285071 5.370241 5.147167 23 C 6.638928 5.459436 4.117351 4.377272 4.112056 24 H 6.718517 5.478404 4.288039 4.794069 4.151316 25 H 8.664697 7.533339 6.140747 6.323838 5.840897 26 H 9.111344 8.156686 6.672365 6.430495 6.586008 27 H 7.777160 7.006870 5.626243 5.037465 5.953806 28 H 5.528113 4.730590 3.514199 2.892182 4.313047 29 C 1.502394 2.523283 3.943889 4.220718 4.606733 30 H 2.161831 3.242585 4.587240 4.645665 5.412028 31 H 2.159110 3.248754 4.561670 4.874506 4.902007 32 H 2.159301 2.677089 4.194336 4.662574 4.930468 33 H 1.092691 2.094690 2.746624 2.608459 3.256265 34 H 2.079692 1.093312 2.245872 3.036496 3.195816 6 7 8 9 10 6 H 0.000000 7 H 1.775604 0.000000 8 H 1.764602 1.772841 0.000000 9 Si 3.862727 3.038052 3.139553 0.000000 10 C 4.602637 3.837069 3.196660 1.895484 0.000000 11 H 5.635054 4.693019 4.225631 2.509496 1.096447 12 H 4.809523 4.431323 3.428001 2.504673 1.096571 13 H 4.313015 3.462070 2.689767 2.524127 1.096110 14 C 5.288656 4.754284 4.830787 1.894992 3.095076 15 H 6.218488 5.488250 5.579775 2.508009 3.289542 16 H 5.441075 4.953555 5.318489 2.514916 4.057628 17 H 5.451985 5.239453 4.995231 2.508571 3.331329 18 C 4.480381 3.024761 3.945330 1.895677 3.100240 19 C 4.966324 3.623342 4.890667 2.880277 4.416143 20 C 5.915862 4.434265 5.895558 4.194194 5.538646 21 C 6.399013 4.722058 6.118227 4.726871 5.668990 22 C 6.038840 4.282016 5.402715 4.209102 4.727806 23 C 5.109899 3.434549 4.284468 2.900530 3.346921 24 H 5.198461 3.610199 4.037776 3.029274 2.815777 25 H 6.727197 4.955375 5.950488 5.056034 5.254464 26 H 7.295750 5.622357 7.077663 5.813935 6.711605 27 H 6.530119 5.189114 6.733688 5.034376 6.515747 28 H 4.944441 3.929217 5.127901 2.995538 4.777318 29 C 4.328563 5.651353 4.760308 5.329755 5.847432 30 H 5.106836 6.399088 5.700014 5.914038 6.619733 31 H 4.431375 5.959598 4.969519 6.097233 6.496526 32 H 4.848891 5.995251 4.892647 5.267848 5.489389 33 H 2.771374 4.116182 3.862137 4.535952 5.584454 34 H 3.614050 4.138142 3.131530 2.922957 3.150970 11 12 13 14 15 11 H 0.000000 12 H 1.766483 0.000000 13 H 1.770208 1.765925 0.000000 14 C 3.311253 3.297937 4.062840 0.000000 15 H 3.131244 3.571486 4.310414 1.096277 0.000000 16 H 4.312896 4.318021 4.938359 1.096556 1.768679 17 H 3.647368 3.161782 4.337456 1.096410 1.772786 18 C 3.314343 4.055638 3.341686 3.090189 3.324538 19 C 4.619546 5.287258 4.719351 3.522122 3.788488 20 C 5.619486 6.495301 5.706268 4.839308 4.952691 21 C 5.621408 6.721856 5.646640 5.639648 5.621336 22 C 4.617769 5.818249 4.567423 5.391593 5.328681 23 C 3.334731 4.431540 3.257145 4.245751 4.266076 24 H 2.726929 3.899919 2.518078 4.507402 4.483172 25 H 5.045721 6.347120 4.945215 6.304177 6.167797 26 H 6.616134 7.776600 6.640778 6.678917 6.613902 27 H 6.613997 7.426661 6.731915 5.447419 5.581564 28 H 5.076415 5.489315 5.221972 3.199548 3.633005 29 C 6.807160 5.255859 6.169495 5.469395 6.462725 30 H 7.523811 6.045410 7.047088 5.758106 6.749479 31 H 7.506194 5.904546 6.662656 6.447458 7.446573 32 H 6.381492 4.736201 5.874536 5.309508 6.201551 33 H 6.592231 5.402003 5.788113 5.014289 6.104678 34 H 4.088199 2.587432 3.615589 3.350438 4.224790 16 17 18 19 20 16 H 0.000000 17 H 1.766474 0.000000 18 C 3.290303 4.049887 0.000000 19 C 3.264130 4.547410 1.408523 0.000000 20 C 4.532393 5.894343 2.447621 1.395125 0.000000 21 C 5.551543 6.697092 2.831348 2.417345 1.396551 22 C 5.576075 6.384659 2.446808 2.782643 2.412741 23 C 4.599646 5.163815 1.406684 2.403083 2.783955 24 H 5.079479 5.287106 2.163476 3.396651 3.871294 25 H 6.576745 7.263656 3.426469 3.869949 3.400145 26 H 6.538590 7.747978 3.918429 3.403659 2.158352 27 H 4.944714 6.483366 3.427799 2.154905 1.087312 28 H 2.639448 4.149634 2.167093 1.088779 2.140669 29 C 5.638405 4.794250 6.949182 7.408528 8.718719 30 H 5.765754 5.036730 7.491977 7.792371 9.096096 31 H 6.634120 5.819174 7.645518 8.134350 9.397306 32 H 5.654470 4.501985 7.035767 7.644189 8.999347 33 H 4.923058 4.760394 5.713438 5.917114 7.095749 34 H 3.928490 2.818574 4.738339 5.530947 6.887704 21 22 23 24 25 21 C 0.000000 22 C 1.395101 0.000000 23 C 2.418249 1.396821 0.000000 24 H 3.394359 2.142730 1.087529 0.000000 25 H 2.156172 1.087324 2.155735 2.460432 0.000000 26 H 1.087082 2.157499 3.404897 4.290485 2.487225 27 H 2.157364 3.399838 3.871250 4.958605 4.301200 28 H 3.394072 3.871198 3.398090 4.310316 4.958520 29 C 9.544861 9.212778 7.980096 7.965013 10.036293 30 H 10.038234 9.826903 8.629369 8.709129 10.710356 31 H 10.164595 9.797717 8.590180 8.527038 10.572652 32 H 9.756589 9.308688 8.002884 7.874559 10.089500 33 H 7.982057 7.847463 6.795433 7.003799 8.725286 34 H 7.519298 6.975185 5.637371 5.489354 7.736113 26 27 28 29 30 26 H 0.000000 27 H 2.487810 0.000000 28 H 4.289387 2.458030 0.000000 29 C 10.573851 9.216654 6.905109 0.000000 30 H 11.052944 9.490617 7.156119 1.098791 0.000000 31 H 11.171863 9.904214 7.684721 1.098757 1.760716 32 H 10.816468 9.576790 7.207993 1.095586 1.774993 33 H 8.939089 7.491047 5.389126 2.210872 2.580875 34 H 8.595887 7.595722 5.292595 2.719312 3.493071 31 32 33 34 31 H 0.000000 32 H 1.774534 0.000000 33 H 2.579204 3.111320 0.000000 34 H 3.484656 2.410866 3.051635 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1850876 0.2925462 0.2843073 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.5322368506 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000202 -0.000749 0.000014 Rot= 1.000000 -0.000015 -0.000041 -0.000073 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938737000 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001769062 0.002767001 -0.001670333 2 6 -0.002662425 -0.004999399 0.002417902 3 6 0.000914229 0.006103677 -0.000432089 4 1 -0.000015837 -0.003817618 -0.000335604 5 6 -0.000023459 -0.000053511 0.000055446 6 1 0.000001701 0.000001056 -0.000002313 7 1 -0.000000847 0.000019996 -0.000021058 8 1 0.000007820 0.000005053 0.000000151 9 14 -0.000008809 -0.000048317 -0.000015778 10 6 0.000012256 0.000041003 -0.000004219 11 1 -0.000003180 -0.000004190 0.000002272 12 1 -0.000001499 -0.000006423 -0.000010229 13 1 0.000000561 -0.000001873 -0.000000853 14 6 0.000040723 -0.000016045 -0.000042850 15 1 -0.000008458 0.000000911 0.000021656 16 1 -0.000014340 0.000022070 -0.000000739 17 1 -0.000010863 0.000001943 0.000012203 18 6 0.000003715 0.000003508 0.000009037 19 6 -0.000002936 -0.000014818 -0.000005974 20 6 0.000007600 0.000000673 0.000006507 21 6 0.000002454 0.000014499 -0.000006035 22 6 -0.000007883 -0.000002778 -0.000005097 23 6 0.000002600 0.000004337 0.000008174 24 1 -0.000000122 -0.000003247 -0.000001474 25 1 0.000003200 -0.000000531 0.000000234 26 1 -0.000000367 -0.000005803 0.000000202 27 1 0.000000203 -0.000004226 -0.000000309 28 1 -0.000001817 -0.000001364 -0.000002754 29 6 -0.000014356 -0.000012070 0.000004064 30 1 0.000005569 0.000001147 0.000001675 31 1 0.000003879 0.000007321 0.000004427 32 1 -0.000002297 0.000004736 -0.000003746 33 1 -0.000008090 -0.000006522 0.000011183 34 1 0.000012015 -0.000000195 0.000006318 ------------------------------------------------------------------- Cartesian Forces: Max 0.006103677 RMS 0.001012125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002995838 RMS 0.000359724 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 10 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.12D-06 DEPred=-1.93D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 8.5078D-01 6.7105D-02 Trust test= 1.10D+00 RLast= 2.24D-02 DXMaxT set to 5.06D-01 ITU= 1 1 0 Eigenvalues --- 0.00087 0.00102 0.00175 0.00236 0.00247 Eigenvalues --- 0.00280 0.00924 0.01423 0.01880 0.01989 Eigenvalues --- 0.02089 0.02114 0.02137 0.02143 0.02152 Eigenvalues --- 0.02216 0.02402 0.02741 0.02909 0.03073 Eigenvalues --- 0.03523 0.04270 0.04593 0.04938 0.05367 Eigenvalues --- 0.05420 0.05450 0.05537 0.05741 0.05829 Eigenvalues --- 0.07151 0.07196 0.09683 0.11195 0.12752 Eigenvalues --- 0.13391 0.14097 0.14699 0.15290 0.15903 Eigenvalues --- 0.15983 0.15991 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16021 0.16031 0.16110 0.16170 Eigenvalues --- 0.16240 0.16614 0.16766 0.16983 0.17300 Eigenvalues --- 0.18557 0.19066 0.19763 0.19918 0.20036 Eigenvalues --- 0.21462 0.21997 0.22002 0.23454 0.23868 Eigenvalues --- 0.28536 0.31702 0.33381 0.33841 0.33860 Eigenvalues --- 0.33891 0.34014 0.34033 0.34050 0.34096 Eigenvalues --- 0.34124 0.34130 0.34163 0.34306 0.34400 Eigenvalues --- 0.34513 0.34795 0.34948 0.35116 0.35125 Eigenvalues --- 0.35128 0.35153 0.35637 0.41359 0.41437 Eigenvalues --- 0.44683 0.45550 0.46231 0.46351 0.58735 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.65744281D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09256 -0.09256 Iteration 1 RMS(Cart)= 0.00072405 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52702 -0.00003 0.00001 -0.00005 -0.00004 2.52698 R2 2.83911 0.00000 0.00000 0.00000 0.00000 2.83912 R3 2.06489 0.00000 0.00001 -0.00002 -0.00001 2.06488 R4 2.87106 0.00001 0.00001 0.00003 0.00004 2.87110 R5 2.06606 -0.00001 0.00001 -0.00003 -0.00002 2.06604 R6 2.08230 -0.00001 0.00001 -0.00002 -0.00001 2.08229 R7 2.92005 0.00004 0.00000 0.00013 0.00014 2.92018 R8 3.62532 -0.00003 -0.00003 -0.00015 -0.00018 3.62514 R9 2.07234 0.00000 -0.00001 0.00001 0.00001 2.07234 R10 2.07187 -0.00002 0.00000 -0.00004 -0.00004 2.07183 R11 2.07259 -0.00001 0.00000 -0.00002 -0.00003 2.07256 R12 3.58195 -0.00001 0.00000 -0.00004 -0.00004 3.58190 R13 3.58102 0.00001 0.00000 0.00005 0.00005 3.58107 R14 3.58231 0.00001 0.00000 0.00003 0.00004 3.58235 R15 2.07198 0.00000 0.00000 -0.00001 -0.00001 2.07197 R16 2.07222 0.00001 0.00000 0.00002 0.00002 2.07224 R17 2.07135 0.00000 0.00000 0.00001 0.00001 2.07136 R18 2.07166 0.00001 0.00000 0.00004 0.00004 2.07170 R19 2.07219 -0.00001 -0.00001 -0.00004 -0.00005 2.07214 R20 2.07191 0.00000 0.00000 0.00001 0.00001 2.07192 R21 2.66172 0.00000 -0.00001 0.00000 0.00000 2.66172 R22 2.65825 0.00000 0.00001 0.00000 0.00001 2.65826 R23 2.63640 0.00001 0.00000 0.00001 0.00002 2.63642 R24 2.05749 0.00000 0.00000 0.00001 0.00001 2.05750 R25 2.63910 0.00000 0.00000 -0.00001 -0.00001 2.63909 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63636 0.00000 0.00000 0.00001 0.00001 2.63637 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63961 -0.00001 -0.00001 -0.00001 -0.00002 2.63959 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07641 0.00000 0.00000 0.00000 0.00000 2.07642 R33 2.07635 -0.00001 0.00000 -0.00002 -0.00003 2.07632 R34 2.07036 0.00000 0.00000 0.00001 0.00001 2.07037 A1 2.18679 0.00001 -0.00002 0.00001 -0.00001 2.18678 A2 2.07254 -0.00001 0.00000 -0.00005 -0.00005 2.07249 A3 2.02373 0.00000 0.00002 0.00005 0.00007 2.02380 A4 2.17831 0.00003 0.00005 -0.00010 -0.00005 2.17826 A5 2.04745 0.00014 0.00003 0.00007 0.00010 2.04755 A6 2.05292 -0.00004 -0.00002 0.00003 0.00001 2.05292 A7 1.88607 0.00001 0.00000 -0.00009 -0.00009 1.88598 A8 1.95073 -0.00031 -0.00003 0.00012 0.00009 1.95082 A9 1.95098 0.00036 0.00009 0.00000 0.00009 1.95107 A10 1.89598 -0.00102 -0.00011 0.00002 -0.00008 1.89590 A11 1.81247 0.00105 0.00011 0.00006 0.00017 1.81263 A12 1.96018 -0.00005 -0.00006 -0.00012 -0.00018 1.96000 A13 1.93535 0.00000 0.00000 0.00002 0.00003 1.93537 A14 1.94633 -0.00004 0.00001 -0.00022 -0.00021 1.94612 A15 1.93972 0.00001 -0.00002 0.00008 0.00006 1.93977 A16 1.88715 0.00001 -0.00002 -0.00001 -0.00002 1.88713 A17 1.86969 0.00000 0.00002 0.00007 0.00009 1.86977 A18 1.88270 0.00001 0.00002 0.00006 0.00008 1.88277 A19 1.92883 0.00000 -0.00002 -0.00006 -0.00008 1.92875 A20 1.90236 0.00002 0.00008 0.00021 0.00029 1.90265 A21 1.90047 -0.00001 0.00000 0.00006 0.00006 1.90053 A22 1.91078 -0.00003 -0.00002 -0.00026 -0.00027 1.91051 A23 1.91500 0.00001 -0.00003 0.00004 0.00002 1.91501 A24 1.90618 0.00001 -0.00002 0.00001 -0.00001 1.90617 A25 1.94065 0.00001 0.00004 0.00013 0.00016 1.94081 A26 1.93430 -0.00001 0.00001 -0.00007 -0.00006 1.93424 A27 1.96004 -0.00001 -0.00004 -0.00007 -0.00011 1.95993 A28 1.87305 0.00000 0.00001 0.00005 0.00005 1.87310 A29 1.87937 0.00000 -0.00002 0.00000 -0.00002 1.87935 A30 1.87261 0.00000 0.00001 -0.00004 -0.00003 1.87258 A31 1.93946 -0.00004 -0.00011 -0.00032 -0.00043 1.93903 A32 1.94817 0.00005 0.00011 0.00038 0.00049 1.94866 A33 1.94007 -0.00001 -0.00001 -0.00009 -0.00010 1.93996 A34 1.87666 0.00000 0.00001 0.00004 0.00004 1.87670 A35 1.88320 0.00001 0.00000 -0.00009 -0.00010 1.88310 A36 1.87310 0.00000 0.00000 0.00009 0.00010 1.87320 A37 2.10488 -0.00001 0.00000 -0.00007 -0.00007 2.10481 A38 2.13252 0.00000 0.00000 0.00006 0.00006 2.13258 A39 2.04574 0.00000 0.00000 0.00001 0.00001 2.04576 A40 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A41 2.09189 0.00000 0.00000 -0.00001 -0.00001 2.09188 A42 2.06861 0.00000 0.00000 0.00001 0.00001 2.06862 A43 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A44 2.09366 0.00000 0.00000 0.00001 0.00001 2.09367 A45 2.09559 0.00000 0.00001 0.00000 0.00001 2.09560 A46 2.08739 0.00000 0.00000 0.00001 0.00001 2.08741 A47 2.09752 0.00000 0.00000 0.00001 0.00001 2.09754 A48 2.09827 0.00000 -0.00001 -0.00002 -0.00002 2.09824 A49 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 A50 2.09575 0.00000 0.00000 -0.00002 -0.00003 2.09573 A51 2.09250 0.00000 0.00000 0.00001 0.00002 2.09252 A52 2.12168 0.00000 0.00000 -0.00002 -0.00002 2.12166 A53 2.09038 0.00000 0.00000 0.00000 0.00000 2.09037 A54 2.07113 0.00000 0.00001 0.00002 0.00002 2.07115 A55 1.94569 -0.00001 0.00001 -0.00009 -0.00008 1.94562 A56 1.94191 0.00000 0.00002 0.00001 0.00003 1.94193 A57 1.94557 0.00001 -0.00004 0.00005 0.00001 1.94559 A58 1.85866 0.00000 0.00001 0.00001 0.00002 1.85868 A59 1.88450 0.00000 0.00000 -0.00001 -0.00001 1.88449 A60 1.88383 0.00000 0.00000 0.00003 0.00003 1.88386 D1 3.08201 0.00077 0.00038 0.00011 0.00049 3.08249 D2 0.04505 -0.00075 -0.00025 0.00002 -0.00022 0.04483 D3 -0.07704 0.00077 0.00044 0.00035 0.00078 -0.07626 D4 -3.11400 -0.00075 -0.00019 0.00026 0.00007 -3.11392 D5 2.09096 0.00000 -0.00010 0.00032 0.00022 2.09118 D6 -2.12019 0.00000 -0.00007 0.00028 0.00021 -2.11998 D7 -0.01634 0.00001 -0.00008 0.00036 0.00028 -0.01607 D8 -1.03361 0.00000 -0.00016 0.00009 -0.00007 -1.03368 D9 1.03843 0.00000 -0.00013 0.00005 -0.00008 1.03835 D10 -3.14091 0.00000 -0.00014 0.00013 -0.00001 -3.14093 D11 0.78539 -0.00300 0.00000 0.00000 0.00000 0.78539 D12 -1.29990 -0.00156 0.00015 -0.00005 0.00010 -1.29979 D13 2.76926 -0.00154 0.00018 0.00002 0.00020 2.76946 D14 -2.46114 -0.00146 0.00063 0.00008 0.00072 -2.46042 D15 1.73676 -0.00003 0.00078 0.00004 0.00082 1.73758 D16 -0.47727 0.00000 0.00081 0.00011 0.00092 -0.47635 D17 1.02467 -0.00034 0.00013 -0.00080 -0.00066 1.02401 D18 3.12876 -0.00035 0.00012 -0.00094 -0.00082 3.12794 D19 -1.05300 -0.00035 0.00013 -0.00095 -0.00083 -1.05382 D20 -1.05476 0.00049 0.00022 -0.00077 -0.00055 -1.05532 D21 1.04933 0.00048 0.00020 -0.00091 -0.00071 1.04862 D22 -3.13243 0.00048 0.00021 -0.00093 -0.00072 -3.13315 D23 -3.04949 -0.00014 0.00019 -0.00080 -0.00061 -3.05010 D24 -0.94539 -0.00015 0.00017 -0.00094 -0.00077 -0.94616 D25 1.15603 -0.00015 0.00018 -0.00096 -0.00078 1.15526 D26 1.14074 -0.00032 0.00013 -0.00023 -0.00009 1.14065 D27 -0.95987 -0.00031 0.00011 -0.00001 0.00010 -0.95977 D28 -3.03783 -0.00032 0.00009 -0.00018 -0.00009 -3.03792 D29 -3.11336 0.00046 0.00023 -0.00029 -0.00006 -3.11342 D30 1.06921 0.00048 0.00022 -0.00008 0.00014 1.06935 D31 -1.00875 0.00046 0.00019 -0.00024 -0.00005 -1.00880 D32 -1.06816 -0.00016 0.00014 -0.00029 -0.00015 -1.06830 D33 3.11442 -0.00014 0.00012 -0.00007 0.00005 3.11447 D34 1.03646 -0.00015 0.00010 -0.00024 -0.00014 1.03632 D35 3.13864 -0.00001 0.00013 0.00079 0.00092 3.13956 D36 -1.06273 0.00000 0.00017 0.00089 0.00105 -1.06168 D37 1.03141 -0.00001 0.00016 0.00074 0.00090 1.03231 D38 -1.04898 0.00000 0.00021 0.00085 0.00106 -1.04792 D39 1.03283 0.00001 0.00025 0.00095 0.00119 1.03403 D40 3.12697 0.00000 0.00024 0.00080 0.00104 3.12801 D41 1.04273 0.00000 0.00016 0.00073 0.00089 1.04361 D42 3.12454 0.00001 0.00020 0.00083 0.00102 3.12556 D43 -1.06451 0.00000 0.00019 0.00068 0.00087 -1.06364 D44 3.11744 -0.00001 0.00030 -0.00032 -0.00002 3.11742 D45 -1.07092 0.00000 0.00031 -0.00024 0.00007 -1.07085 D46 1.01979 0.00001 0.00038 0.00008 0.00046 1.02025 D47 1.00576 -0.00001 0.00028 -0.00022 0.00006 1.00582 D48 3.10058 0.00000 0.00030 -0.00014 0.00016 3.10074 D49 -1.09189 0.00002 0.00037 0.00017 0.00054 -1.09135 D50 -1.09135 -0.00001 0.00034 -0.00012 0.00021 -1.09113 D51 1.00347 0.00000 0.00035 -0.00004 0.00031 1.00378 D52 3.09419 0.00001 0.00042 0.00027 0.00069 3.09488 D53 1.18849 0.00000 0.00012 -0.00081 -0.00069 1.18780 D54 -1.94349 0.00001 0.00001 -0.00076 -0.00075 -1.94424 D55 -2.98160 0.00001 0.00008 -0.00082 -0.00074 -2.98234 D56 0.16961 0.00001 -0.00003 -0.00077 -0.00080 0.16881 D57 -0.88708 -0.00002 0.00003 -0.00110 -0.00107 -0.88815 D58 2.26413 -0.00002 -0.00008 -0.00105 -0.00113 2.26300 D59 -3.13111 0.00000 -0.00006 -0.00022 -0.00028 -3.13139 D60 0.01323 0.00000 -0.00004 -0.00012 -0.00016 0.01308 D61 0.00133 0.00000 0.00004 -0.00026 -0.00022 0.00110 D62 -3.13751 0.00000 0.00006 -0.00016 -0.00010 -3.13761 D63 3.13191 0.00000 0.00008 0.00013 0.00021 3.13212 D64 -0.01179 0.00000 0.00004 0.00027 0.00031 -0.01149 D65 -0.00038 0.00000 -0.00003 0.00018 0.00015 -0.00023 D66 3.13911 0.00000 -0.00007 0.00032 0.00025 3.13936 D67 -0.00130 0.00000 -0.00001 0.00011 0.00010 -0.00119 D68 -3.14066 0.00000 0.00002 0.00001 0.00002 -3.14063 D69 3.13758 0.00000 -0.00003 0.00001 -0.00002 3.13756 D70 -0.00178 0.00000 0.00000 -0.00010 -0.00010 -0.00188 D71 0.00027 0.00000 -0.00005 0.00014 0.00010 0.00037 D72 -3.14003 0.00000 0.00006 -0.00020 -0.00014 -3.14017 D73 3.13963 0.00000 -0.00007 0.00025 0.00018 3.13981 D74 -0.00067 0.00000 0.00004 -0.00009 -0.00006 -0.00073 D75 0.00066 0.00000 0.00006 -0.00023 -0.00017 0.00049 D76 -3.14002 0.00000 0.00009 -0.00025 -0.00017 -3.14018 D77 3.14096 0.00000 -0.00005 0.00011 0.00007 3.14102 D78 0.00028 0.00000 -0.00002 0.00009 0.00007 0.00035 D79 -0.00060 0.00000 -0.00002 0.00006 0.00004 -0.00056 D80 -3.14011 0.00000 0.00002 -0.00007 -0.00005 -3.14017 D81 3.14008 0.00000 -0.00005 0.00009 0.00004 3.14012 D82 0.00057 0.00000 -0.00001 -0.00005 -0.00006 0.00051 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-9.534355D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008673 -0.374223 0.036722 2 6 0 0.033451 0.303735 1.188569 3 6 0 1.155857 0.211787 2.208414 4 1 0 2.114265 0.257571 1.666618 5 6 0 1.101013 -1.112223 3.003352 6 1 0 1.168469 -1.975442 2.330363 7 1 0 1.920746 -1.180027 3.728239 8 1 0 0.156691 -1.204497 3.553448 9 14 0 1.202935 1.748370 3.355905 10 6 0 -0.359727 1.826319 4.425850 11 1 0 -0.343635 2.699993 5.088133 12 1 0 -1.256795 1.907250 3.800385 13 1 0 -0.479160 0.935343 5.053038 14 6 0 1.317318 3.311315 2.290437 15 1 0 1.321735 4.213780 2.912853 16 1 0 2.232008 3.322693 1.685795 17 1 0 0.468585 3.382432 1.599987 18 6 0 2.734498 1.637608 4.467533 19 6 0 4.027065 1.760387 3.921521 20 6 0 5.169076 1.670296 4.717817 21 6 0 5.046135 1.454726 6.092135 22 6 0 3.777640 1.330358 6.659389 23 6 0 2.639852 1.420892 5.854200 24 1 0 1.662006 1.322045 6.319776 25 1 0 3.672877 1.163700 7.728746 26 1 0 5.933687 1.385299 6.715976 27 1 0 6.153929 1.770014 4.267964 28 1 0 4.150193 1.932606 2.853517 29 6 0 -1.145192 -0.346927 -0.945506 30 1 0 -0.819598 0.023905 -1.927247 31 1 0 -1.552476 -1.353763 -1.111739 32 1 0 -1.962085 0.294021 -0.595950 33 1 0 0.848194 -0.993024 -0.240450 34 1 0 -0.847009 0.894311 1.455622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337219 0.000000 3 C 2.532940 1.519320 0.000000 4 H 2.750016 2.135520 1.101901 0.000000 5 C 3.252221 2.537334 1.545295 2.165611 0.000000 6 H 3.034856 2.790450 2.190663 2.514246 1.096637 7 H 4.242555 3.494761 2.198196 2.520797 1.096367 8 H 3.617189 2.807597 2.193925 3.087048 1.096752 9 Si 4.121938 2.855172 1.918342 2.430369 2.884038 10 C 4.922404 3.599005 3.133804 4.024297 3.576632 11 H 5.922817 4.592477 4.090529 4.869648 4.578899 12 H 4.574722 3.325293 3.351097 4.317226 3.913022 13 H 5.205742 3.949154 3.359866 4.318920 3.300104 14 C 4.518924 3.450791 3.104814 3.217084 4.485836 15 H 5.576010 4.463326 4.066903 4.222890 5.331343 16 H 4.626800 3.767624 3.333012 3.067443 4.762729 17 H 4.096832 3.136396 3.300836 3.532345 4.750929 18 C 5.586102 4.452693 3.103013 3.183444 3.517623 19 C 5.994614 5.053692 3.684661 3.316903 4.201988 20 C 7.273362 6.379477 4.952806 4.542850 5.218328 21 C 8.097170 7.106105 5.635818 5.441897 5.629724 22 C 7.816743 6.708411 5.285463 5.370796 5.147537 23 C 6.639290 5.459806 4.117758 4.377831 4.112424 24 H 6.719022 5.478908 4.288607 4.794739 4.151993 25 H 8.665232 7.533849 6.141302 6.324535 5.841546 26 H 9.111531 8.156886 6.672549 6.430845 6.586041 27 H 7.776813 7.006632 5.625881 5.037199 5.953024 28 H 5.527383 4.729993 3.513321 2.891276 4.311721 29 C 1.502396 2.523259 3.943881 4.220506 4.607016 30 H 2.161777 3.242578 4.587092 4.645214 5.412055 31 H 2.159118 3.248675 4.561736 4.874491 4.902380 32 H 2.159315 2.677082 4.194375 4.662314 4.931031 33 H 1.092685 2.094633 2.746482 2.608415 3.255822 34 H 2.079727 1.093301 2.245887 3.036297 3.196317 6 7 8 9 10 6 H 0.000000 7 H 1.775574 0.000000 8 H 1.764650 1.772863 0.000000 9 Si 3.862603 3.037992 3.138961 0.000000 10 C 4.602156 3.837360 3.195875 1.895461 0.000000 11 H 5.634843 4.693750 4.225001 2.509598 1.096442 12 H 4.808136 4.430942 3.426644 2.504611 1.096580 13 H 4.312808 3.462576 2.689237 2.524029 1.096115 14 C 5.289003 4.754319 4.830612 1.895020 3.094783 15 H 6.218461 5.487879 5.579016 2.507719 3.288836 16 H 5.442134 4.954084 5.318883 2.515303 4.057601 17 H 5.452532 5.239681 4.995318 2.508521 3.330629 18 C 4.480410 3.024535 3.944389 1.895698 3.100255 19 C 4.965861 3.622150 4.889357 2.880238 4.416179 20 C 5.915759 4.433425 5.894422 4.194184 5.538705 21 C 6.399475 4.722074 6.117440 4.726877 5.669032 22 C 6.039582 4.282724 5.402188 4.209138 4.727841 23 C 5.110527 3.435346 4.283949 2.900595 3.346944 24 H 5.199271 3.611561 4.037569 3.029362 2.815786 25 H 6.728211 4.956519 5.950214 5.056105 5.254530 26 H 7.296265 5.622381 7.076886 5.813941 6.711649 27 H 6.529743 5.187859 6.732393 5.034347 6.515812 28 H 4.943401 3.927347 5.126342 2.995440 4.777332 29 C 4.328557 5.651365 4.761398 5.329738 5.847343 30 H 5.106569 6.398708 5.700888 5.914061 6.619820 31 H 4.431489 5.959769 4.970664 6.097161 6.496189 32 H 4.849138 5.995648 4.894105 5.267793 5.489441 33 H 2.770704 4.115316 3.862196 4.535951 5.584095 34 H 3.614251 4.138615 3.132616 2.922801 3.150926 11 12 13 14 15 11 H 0.000000 12 H 1.766522 0.000000 13 H 1.770195 1.765916 0.000000 14 C 3.310527 3.298090 4.062578 0.000000 15 H 3.129993 3.571640 4.309497 1.096296 0.000000 16 H 4.312493 4.318184 4.938441 1.096530 1.768701 17 H 3.645900 3.161463 4.337053 1.096415 1.772745 18 C 3.314923 4.055640 3.341196 3.090217 3.324092 19 C 4.620267 5.287288 4.718802 3.522576 3.788846 20 C 5.620267 6.495356 5.705708 4.839542 4.952700 21 C 5.622129 6.721891 5.646093 5.639495 5.620619 22 C 4.618404 5.818268 4.566919 5.391208 5.327487 23 C 3.335290 4.431542 3.256663 4.245375 4.264877 24 H 2.727321 3.899897 2.517688 4.506837 4.481633 25 H 5.046326 6.347169 4.944792 6.303659 6.166334 26 H 6.616878 7.776640 6.640213 6.678757 6.613179 27 H 6.614823 7.426728 6.731336 5.447846 5.581972 28 H 5.077094 5.489328 5.221430 3.200481 3.634205 29 C 6.806689 5.255211 6.170117 5.469736 6.463181 30 H 7.523533 6.045155 7.047766 5.758674 6.750328 31 H 7.505508 5.903439 6.663070 6.447749 7.446877 32 H 6.380978 4.735789 5.875494 5.309404 6.201587 33 H 6.591861 5.401010 5.788047 5.015256 6.105601 34 H 4.087666 2.586867 3.616407 3.350094 4.224435 16 17 18 19 20 16 H 0.000000 17 H 1.766520 0.000000 18 C 3.290907 4.049888 0.000000 19 C 3.265195 4.547893 1.408521 0.000000 20 C 4.533205 5.894650 2.447628 1.395133 0.000000 21 C 5.551976 6.696970 2.831332 2.417333 1.396544 22 C 5.576290 6.384231 2.446790 2.782635 2.412748 23 C 4.599868 5.163369 1.406688 2.403095 2.783980 24 H 5.079495 5.286384 2.163475 3.396656 3.871317 25 H 6.576824 7.263054 3.426464 3.869942 3.400139 26 H 6.539009 7.747853 3.918414 3.403657 2.158354 27 H 4.945692 6.483913 3.427808 2.154917 1.087311 28 H 2.641089 4.150611 2.167086 1.088784 2.140688 29 C 5.638735 4.794990 6.949199 7.408168 8.718509 30 H 5.766140 5.037906 7.491919 7.791893 9.095697 31 H 6.634588 5.819767 7.645569 8.134059 9.397230 32 H 5.654169 4.502063 7.035764 7.643800 8.999095 33 H 4.924507 4.761924 5.713446 5.916797 7.095612 34 H 3.928150 2.818222 4.738279 5.530582 6.887478 21 22 23 24 25 21 C 0.000000 22 C 1.395107 0.000000 23 C 2.418254 1.396813 0.000000 24 H 3.394371 2.142735 1.087527 0.000000 25 H 2.156161 1.087325 2.155739 2.460462 0.000000 26 H 1.087082 2.157489 3.404889 4.290482 2.487182 27 H 2.157363 3.399847 3.871274 4.958627 4.301192 28 H 3.394072 3.871196 3.398099 4.310314 4.958518 29 C 9.544992 9.213142 7.980461 7.965560 10.036854 30 H 10.038155 9.827092 8.629617 8.709588 10.710727 31 H 10.164895 9.798218 8.590614 8.527618 10.573369 32 H 9.756683 9.309048 8.003256 7.875159 10.090079 33 H 7.982219 7.847772 6.795718 7.004170 8.725731 34 H 7.519339 6.975436 5.637640 5.489818 7.736539 26 27 28 29 30 26 H 0.000000 27 H 2.487825 0.000000 28 H 4.289403 2.458059 0.000000 29 C 10.573998 9.216229 6.904343 0.000000 30 H 11.052853 9.489974 7.155255 1.098792 0.000000 31 H 11.172208 9.903932 7.684004 1.098742 1.760720 32 H 10.816578 9.576319 7.207200 1.095590 1.774991 33 H 8.939268 7.490727 5.388427 2.210912 2.580883 34 H 8.595943 7.595344 5.291899 2.719375 3.493159 31 32 33 34 31 H 0.000000 32 H 1.774545 0.000000 33 H 2.579244 3.111355 0.000000 34 H 3.484662 2.410952 3.051624 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1851335 0.2925513 0.2842933 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.5329902272 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000016 -0.000099 -0.000037 Rot= 1.000000 0.000004 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938737121 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001746165 0.002738357 -0.001662232 2 6 -0.002632870 -0.004949931 0.002431111 3 6 0.000899636 0.006039878 -0.000434664 4 1 -0.000012264 -0.003811935 -0.000330965 5 6 -0.000006316 -0.000026266 0.000024980 6 1 -0.000002740 0.000005130 -0.000002041 7 1 -0.000000932 0.000011005 -0.000003442 8 1 0.000002678 0.000000868 -0.000000067 9 14 0.000005000 -0.000014568 -0.000006003 10 6 0.000002874 0.000021442 -0.000001128 11 1 0.000000760 -0.000001138 -0.000001277 12 1 0.000000755 -0.000002015 -0.000004076 13 1 -0.000004346 -0.000000005 -0.000000597 14 6 0.000011959 -0.000008501 -0.000017091 15 1 -0.000002544 0.000001568 0.000007502 16 1 -0.000003782 0.000008738 -0.000000467 17 1 -0.000004305 0.000002629 0.000005688 18 6 0.000000129 -0.000007250 0.000001979 19 6 0.000000668 0.000002588 -0.000002761 20 6 0.000001157 -0.000002756 -0.000000076 21 6 0.000000859 -0.000002635 -0.000001964 22 6 -0.000000557 0.000001207 -0.000000477 23 6 0.000001137 0.000002695 -0.000001981 24 1 -0.000000625 0.000001975 0.000000505 25 1 0.000001200 0.000000885 -0.000000070 26 1 0.000000504 -0.000000236 -0.000000267 27 1 0.000000637 -0.000002060 -0.000000283 28 1 -0.000000719 -0.000001663 -0.000001691 29 6 -0.000004518 -0.000003879 0.000002453 30 1 0.000001214 -0.000000439 0.000000102 31 1 -0.000000364 -0.000000066 0.000002023 32 1 0.000000300 0.000001069 -0.000002779 33 1 -0.000003330 -0.000000169 -0.000002301 34 1 0.000002581 -0.000004520 0.000002358 ------------------------------------------------------------------- Cartesian Forces: Max 0.006039878 RMS 0.001003802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002985653 RMS 0.000358403 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 10 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.21D-07 DEPred=-9.53D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.92D-03 DXMaxT set to 5.06D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00086 0.00102 0.00175 0.00242 0.00246 Eigenvalues --- 0.00280 0.00994 0.01418 0.01877 0.01997 Eigenvalues --- 0.02089 0.02119 0.02138 0.02145 0.02152 Eigenvalues --- 0.02251 0.02416 0.02747 0.02927 0.03064 Eigenvalues --- 0.03520 0.03628 0.04517 0.04808 0.05366 Eigenvalues --- 0.05412 0.05449 0.05483 0.05695 0.05818 Eigenvalues --- 0.07152 0.07185 0.09564 0.10943 0.12765 Eigenvalues --- 0.13332 0.14086 0.14439 0.14917 0.15390 Eigenvalues --- 0.15961 0.15994 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16015 0.16023 0.16073 0.16147 Eigenvalues --- 0.16258 0.16477 0.16866 0.17057 0.17340 Eigenvalues --- 0.17932 0.19094 0.19791 0.19889 0.20003 Eigenvalues --- 0.21457 0.21999 0.22008 0.23442 0.23874 Eigenvalues --- 0.28133 0.31696 0.33377 0.33845 0.33860 Eigenvalues --- 0.33900 0.33964 0.34019 0.34037 0.34095 Eigenvalues --- 0.34114 0.34131 0.34133 0.34302 0.34407 Eigenvalues --- 0.34530 0.34790 0.34945 0.35117 0.35125 Eigenvalues --- 0.35128 0.35154 0.35597 0.41363 0.41437 Eigenvalues --- 0.44697 0.45550 0.46234 0.46350 0.58679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.26327635D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39904 -0.41779 0.01875 Iteration 1 RMS(Cart)= 0.00026878 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52698 -0.00001 -0.00002 0.00000 -0.00001 2.52696 R2 2.83912 0.00000 0.00000 0.00000 0.00000 2.83912 R3 2.06488 0.00000 -0.00001 0.00000 0.00000 2.06487 R4 2.87110 0.00000 0.00001 0.00000 0.00001 2.87111 R5 2.06604 0.00000 -0.00001 0.00000 -0.00001 2.06603 R6 2.08229 -0.00001 -0.00001 -0.00001 -0.00001 2.08228 R7 2.92018 0.00002 0.00005 0.00002 0.00007 2.92026 R8 3.62514 -0.00001 -0.00007 -0.00001 -0.00008 3.62507 R9 2.07234 0.00000 0.00000 -0.00001 -0.00001 2.07234 R10 2.07183 0.00000 -0.00002 0.00000 -0.00002 2.07182 R11 2.07256 0.00000 -0.00001 -0.00001 -0.00002 2.07254 R12 3.58190 0.00000 -0.00002 0.00002 0.00000 3.58190 R13 3.58107 0.00000 0.00002 0.00001 0.00003 3.58110 R14 3.58235 0.00000 0.00001 -0.00002 -0.00001 3.58234 R15 2.07197 0.00000 0.00000 -0.00001 -0.00001 2.07196 R16 2.07224 0.00000 0.00001 0.00000 0.00001 2.07224 R17 2.07136 0.00000 0.00000 0.00001 0.00001 2.07137 R18 2.07170 0.00001 0.00002 0.00001 0.00003 2.07173 R19 2.07214 0.00000 -0.00002 -0.00001 -0.00003 2.07211 R20 2.07192 0.00000 0.00000 0.00000 0.00001 2.07193 R21 2.66172 0.00000 0.00000 0.00000 0.00000 2.66172 R22 2.65826 0.00000 0.00000 0.00000 0.00000 2.65825 R23 2.63642 0.00000 0.00001 0.00000 0.00001 2.63642 R24 2.05750 0.00000 0.00000 0.00000 0.00000 2.05751 R25 2.63909 0.00000 -0.00001 0.00000 -0.00001 2.63908 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63637 0.00000 0.00000 0.00000 0.00001 2.63638 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63959 0.00000 -0.00001 0.00000 -0.00001 2.63959 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 R33 2.07632 0.00000 -0.00001 0.00000 -0.00001 2.07631 R34 2.07037 0.00000 0.00000 -0.00001 0.00000 2.07036 A1 2.18678 0.00001 0.00000 0.00003 0.00003 2.18681 A2 2.07249 0.00000 -0.00002 0.00002 -0.00001 2.07248 A3 2.02380 -0.00001 0.00002 -0.00004 -0.00002 2.02377 A4 2.17826 0.00004 -0.00003 0.00000 -0.00003 2.17823 A5 2.04755 0.00013 0.00003 0.00001 0.00004 2.04759 A6 2.05292 -0.00004 0.00001 -0.00002 -0.00001 2.05292 A7 1.88598 0.00002 -0.00004 0.00004 0.00000 1.88598 A8 1.95082 -0.00031 0.00004 0.00006 0.00010 1.95092 A9 1.95107 0.00035 0.00002 -0.00004 -0.00002 1.95105 A10 1.89590 -0.00102 -0.00001 0.00001 0.00000 1.89590 A11 1.81263 0.00104 0.00005 -0.00008 -0.00003 1.81260 A12 1.96000 -0.00004 -0.00006 0.00000 -0.00006 1.95994 A13 1.93537 -0.00001 0.00001 -0.00004 -0.00003 1.93534 A14 1.94612 -0.00002 -0.00009 -0.00004 -0.00013 1.94599 A15 1.93977 0.00001 0.00003 0.00000 0.00002 1.93980 A16 1.88713 0.00001 -0.00001 0.00006 0.00005 1.88718 A17 1.86977 0.00000 0.00003 0.00002 0.00005 1.86982 A18 1.88277 0.00000 0.00003 0.00002 0.00004 1.88282 A19 1.92875 0.00000 -0.00003 0.00003 0.00000 1.92875 A20 1.90265 0.00001 0.00010 0.00009 0.00019 1.90284 A21 1.90053 -0.00001 0.00002 -0.00004 -0.00002 1.90051 A22 1.91051 -0.00002 -0.00011 -0.00018 -0.00029 1.91023 A23 1.91501 0.00001 0.00001 0.00006 0.00007 1.91508 A24 1.90617 0.00000 0.00000 0.00005 0.00005 1.90622 A25 1.94081 0.00000 0.00006 0.00002 0.00007 1.94089 A26 1.93424 -0.00001 -0.00003 -0.00005 -0.00007 1.93417 A27 1.95993 0.00000 -0.00004 0.00005 0.00001 1.95995 A28 1.87310 0.00000 0.00002 0.00001 0.00004 1.87314 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.87258 0.00000 -0.00001 -0.00003 -0.00005 1.87253 A31 1.93903 -0.00001 -0.00015 -0.00010 -0.00025 1.93878 A32 1.94866 0.00002 0.00017 0.00018 0.00035 1.94902 A33 1.93996 0.00000 -0.00004 -0.00007 -0.00011 1.93985 A34 1.87670 0.00000 0.00002 0.00001 0.00002 1.87673 A35 1.88310 0.00000 -0.00004 -0.00004 -0.00008 1.88302 A36 1.87320 0.00000 0.00004 0.00003 0.00007 1.87326 A37 2.10481 -0.00001 -0.00003 -0.00002 -0.00004 2.10477 A38 2.13258 0.00000 0.00002 0.00001 0.00003 2.13261 A39 2.04576 0.00000 0.00001 0.00001 0.00001 2.04577 A40 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A41 2.09188 0.00000 -0.00001 0.00000 -0.00001 2.09187 A42 2.06862 0.00000 0.00000 0.00001 0.00001 2.06864 A43 2.09392 0.00000 -0.00001 0.00000 -0.00001 2.09391 A44 2.09367 0.00000 0.00000 0.00000 0.00001 2.09367 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08741 0.00000 0.00000 0.00000 0.00001 2.08741 A47 2.09754 0.00000 0.00000 0.00000 0.00000 2.09754 A48 2.09824 0.00000 -0.00001 0.00000 -0.00001 2.09823 A49 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A50 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09571 A51 2.09252 0.00000 0.00001 0.00000 0.00001 2.09253 A52 2.12166 0.00000 -0.00001 0.00000 -0.00001 2.12165 A53 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A54 2.07115 0.00000 0.00001 0.00000 0.00001 2.07117 A55 1.94562 0.00000 -0.00003 0.00000 -0.00004 1.94558 A56 1.94193 0.00000 0.00001 -0.00001 0.00000 1.94193 A57 1.94559 0.00000 0.00001 0.00001 0.00002 1.94560 A58 1.85868 0.00000 0.00001 0.00000 0.00001 1.85869 A59 1.88449 0.00000 0.00000 0.00000 -0.00001 1.88448 A60 1.88386 0.00000 0.00001 0.00001 0.00002 1.88388 D1 3.08249 0.00075 0.00012 -0.00004 0.00008 3.08257 D2 0.04483 -0.00075 -0.00004 0.00010 0.00006 0.04489 D3 -0.07626 0.00075 0.00022 -0.00017 0.00005 -0.07621 D4 -3.11392 -0.00075 0.00007 -0.00003 0.00003 -3.11389 D5 2.09118 0.00000 0.00011 0.00005 0.00016 2.09134 D6 -2.11998 0.00000 0.00010 0.00004 0.00014 -2.11984 D7 -0.01607 0.00000 0.00013 0.00005 0.00018 -0.01589 D8 -1.03368 0.00000 0.00000 0.00018 0.00018 -1.03350 D9 1.03835 0.00000 0.00000 0.00017 0.00016 1.03851 D10 -3.14093 0.00000 0.00002 0.00018 0.00020 -3.14072 D11 0.78539 -0.00299 0.00000 0.00000 0.00000 0.78540 D12 -1.29979 -0.00155 0.00001 -0.00008 -0.00007 -1.29986 D13 2.76946 -0.00153 0.00004 -0.00009 -0.00004 2.76942 D14 -2.46042 -0.00147 0.00016 -0.00014 0.00002 -2.46040 D15 1.73758 -0.00003 0.00017 -0.00021 -0.00005 1.73754 D16 -0.47635 -0.00001 0.00020 -0.00023 -0.00002 -0.47637 D17 1.02401 -0.00034 -0.00029 0.00032 0.00003 1.02403 D18 3.12794 -0.00034 -0.00035 0.00033 -0.00002 3.12793 D19 -1.05382 -0.00034 -0.00036 0.00033 -0.00003 -1.05385 D20 -1.05532 0.00049 -0.00027 0.00023 -0.00004 -1.05536 D21 1.04862 0.00048 -0.00032 0.00024 -0.00008 1.04854 D22 -3.13315 0.00048 -0.00033 0.00023 -0.00010 -3.13325 D23 -3.05010 -0.00014 -0.00028 0.00031 0.00003 -3.05007 D24 -0.94616 -0.00015 -0.00034 0.00033 -0.00001 -0.94617 D25 1.15526 -0.00015 -0.00035 0.00032 -0.00003 1.15523 D26 1.14065 -0.00032 -0.00006 -0.00003 -0.00009 1.14055 D27 -0.95977 -0.00031 0.00002 0.00012 0.00014 -0.95963 D28 -3.03792 -0.00032 -0.00005 0.00003 -0.00002 -3.03794 D29 -3.11342 0.00046 -0.00007 -0.00004 -0.00012 -3.11354 D30 1.06935 0.00047 0.00001 0.00011 0.00012 1.06946 D31 -1.00880 0.00047 -0.00006 0.00002 -0.00004 -1.00884 D32 -1.06830 -0.00016 -0.00009 -0.00007 -0.00016 -1.06846 D33 3.11447 -0.00014 0.00000 0.00008 0.00007 3.11454 D34 1.03632 -0.00015 -0.00008 -0.00001 -0.00008 1.03623 D35 3.13956 0.00000 0.00034 -0.00012 0.00022 3.13979 D36 -1.06168 0.00000 0.00039 -0.00012 0.00027 -1.06141 D37 1.03231 -0.00001 0.00033 -0.00017 0.00016 1.03247 D38 -1.04792 0.00000 0.00038 -0.00010 0.00028 -1.04764 D39 1.03403 0.00000 0.00043 -0.00011 0.00032 1.03435 D40 3.12801 0.00000 0.00037 -0.00015 0.00022 3.12823 D41 1.04361 0.00000 0.00032 -0.00012 0.00020 1.04382 D42 3.12556 0.00000 0.00037 -0.00012 0.00025 3.12581 D43 -1.06364 0.00000 0.00031 -0.00017 0.00014 -1.06350 D44 3.11742 0.00000 -0.00007 0.00017 0.00011 3.11753 D45 -1.07085 0.00000 -0.00003 0.00023 0.00020 -1.07065 D46 1.02025 0.00001 0.00011 0.00035 0.00045 1.02070 D47 1.00582 0.00000 -0.00003 0.00019 0.00016 1.00598 D48 3.10074 0.00000 0.00000 0.00025 0.00026 3.10099 D49 -1.09135 0.00001 0.00014 0.00037 0.00051 -1.09085 D50 -1.09113 -0.00001 0.00002 0.00020 0.00022 -1.09091 D51 1.00378 0.00000 0.00005 0.00026 0.00032 1.00410 D52 3.09488 0.00000 0.00019 0.00038 0.00057 3.09545 D53 1.18780 0.00000 -0.00030 0.00021 -0.00008 1.18771 D54 -1.94424 0.00000 -0.00030 0.00012 -0.00018 -1.94442 D55 -2.98234 0.00001 -0.00031 0.00026 -0.00005 -2.98239 D56 0.16881 0.00000 -0.00031 0.00017 -0.00014 0.16867 D57 -0.88815 -0.00001 -0.00043 0.00010 -0.00033 -0.88848 D58 2.26300 -0.00001 -0.00043 0.00001 -0.00042 2.26257 D59 -3.13139 0.00000 -0.00010 0.00008 -0.00002 -3.13142 D60 0.01308 0.00000 -0.00005 -0.00001 -0.00006 0.01302 D61 0.00110 0.00000 -0.00010 0.00016 0.00007 0.00117 D62 -3.13761 0.00000 -0.00005 0.00008 0.00003 -3.13758 D63 3.13212 0.00000 0.00007 -0.00003 0.00004 3.13216 D64 -0.01149 0.00000 0.00011 -0.00005 0.00007 -0.01142 D65 -0.00023 0.00000 0.00007 -0.00011 -0.00005 -0.00028 D66 3.13936 0.00000 0.00011 -0.00013 -0.00002 3.13933 D67 -0.00119 0.00000 0.00004 -0.00008 -0.00003 -0.00123 D68 -3.14063 0.00000 0.00001 -0.00003 -0.00003 -3.14066 D69 3.13756 0.00000 0.00000 0.00001 0.00000 3.13756 D70 -0.00188 0.00000 -0.00004 0.00005 0.00001 -0.00187 D71 0.00037 0.00000 0.00005 -0.00007 -0.00002 0.00035 D72 -3.14017 0.00000 -0.00007 0.00009 0.00002 -3.14014 D73 3.13981 0.00000 0.00008 -0.00011 -0.00002 3.13978 D74 -0.00073 0.00000 -0.00003 0.00005 0.00002 -0.00071 D75 0.00049 0.00000 -0.00008 0.00011 0.00004 0.00053 D76 -3.14018 0.00000 -0.00008 0.00010 0.00002 -3.14016 D77 3.14102 0.00000 0.00004 -0.00004 0.00000 3.14102 D78 0.00035 0.00000 0.00003 -0.00005 -0.00002 0.00033 D79 -0.00056 0.00000 0.00002 -0.00002 0.00000 -0.00056 D80 -3.14017 0.00000 -0.00003 0.00000 -0.00003 -3.14019 D81 3.14012 0.00000 0.00003 -0.00001 0.00001 3.14013 D82 0.00051 0.00000 -0.00002 0.00001 -0.00001 0.00050 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-2.197447D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3372 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5193 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0933 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1019 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5453 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9183 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8955 -DE/DX = 0.0 ! ! R13 R(9,14) 1.895 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8957 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0964 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.2934 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.7449 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.955 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8052 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.316 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 117.6239 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0586 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.7737 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.7881 -DE/DX = 0.0004 ! ! A10 A(4,3,5) 108.6271 -DE/DX = -0.001 ! ! A11 A(4,3,9) 103.8563 -DE/DX = 0.001 ! ! A12 A(5,3,9) 112.2998 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8887 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5046 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1409 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1243 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.13 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8749 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5093 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.0138 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8922 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4643 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7222 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.2155 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2004 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8239 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.296 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3209 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6786 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2907 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0985 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.6501 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.1517 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5272 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8937 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3262 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.597 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1876 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2133 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6208 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8556 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5234 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9729 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9582 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0688 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5996 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.18 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2204 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0312 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0763 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8924 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5621 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7695 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6683 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4756 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.2645 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4739 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4945 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9732 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9371 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 176.6138 -DE/DX = 0.0008 ! ! D2 D(29,1,2,34) 2.5685 -DE/DX = -0.0008 ! ! D3 D(33,1,2,3) -4.3694 -DE/DX = 0.0008 ! ! D4 D(33,1,2,34) -178.4147 -DE/DX = -0.0008 ! ! D5 D(2,1,29,30) 119.816 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.4657 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.9206 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.2253 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.493 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.9618 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.9998 -DE/DX = -0.003 ! ! D12 D(1,2,3,5) -74.4725 -DE/DX = -0.0016 ! ! D13 D(1,2,3,9) 158.6785 -DE/DX = -0.0015 ! ! D14 D(34,2,3,4) -140.9716 -DE/DX = -0.0015 ! ! D15 D(34,2,3,5) 99.556 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -27.2929 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.6712 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 179.218 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -60.3797 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -60.4653 -DE/DX = 0.0005 ! ! D21 D(4,3,5,7) 60.0815 -DE/DX = 0.0005 ! ! D22 D(4,3,5,8) -179.5162 -DE/DX = 0.0005 ! ! D23 D(9,3,5,6) -174.7577 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.2109 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.1914 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 65.3542 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -54.9908 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -174.06 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -178.386 -DE/DX = 0.0005 ! ! D30 D(4,3,9,14) 61.2691 -DE/DX = 0.0005 ! ! D31 D(4,3,9,18) -57.8002 -DE/DX = 0.0005 ! ! D32 D(5,3,9,10) -61.2092 -DE/DX = -0.0002 ! ! D33 D(5,3,9,14) 178.4459 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.3766 -DE/DX = -0.0002 ! ! D35 D(3,9,10,11) 179.8837 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.8296 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.1471 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.0414 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.2453 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.2219 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.7947 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.0815 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.9419 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.615 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.355 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.4559 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.6291 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.6591 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.53 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.5174 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.5126 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.3235 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 68.0558 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -111.3967 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.8753 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 9.6722 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -50.8874 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 129.6601 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.4157 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.7492 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0633 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7718 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4571 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.6581 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.013 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8719 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0683 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.945 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7689 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1078 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.021 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9183 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8976 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0416 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0282 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9193 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9674 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0199 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0322 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9183 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9155 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650467 RMS(Int)= 0.00511944 Iteration 2 RMS(Cart)= 0.00013740 RMS(Int)= 0.00511927 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00511927 Iteration 1 RMS(Cart)= 0.00397618 RMS(Int)= 0.00310028 Iteration 2 RMS(Cart)= 0.00242278 RMS(Int)= 0.00345064 Iteration 3 RMS(Cart)= 0.00147288 RMS(Int)= 0.00394072 Iteration 4 RMS(Cart)= 0.00089410 RMS(Int)= 0.00430603 Iteration 5 RMS(Cart)= 0.00054226 RMS(Int)= 0.00454606 Iteration 6 RMS(Cart)= 0.00032869 RMS(Int)= 0.00469720 Iteration 7 RMS(Cart)= 0.00019916 RMS(Int)= 0.00479063 Iteration 8 RMS(Cart)= 0.00012066 RMS(Int)= 0.00484786 Iteration 9 RMS(Cart)= 0.00007309 RMS(Int)= 0.00488276 Iteration 10 RMS(Cart)= 0.00004427 RMS(Int)= 0.00490397 Iteration 11 RMS(Cart)= 0.00002681 RMS(Int)= 0.00491685 Iteration 12 RMS(Cart)= 0.00001624 RMS(Int)= 0.00492466 Iteration 13 RMS(Cart)= 0.00000983 RMS(Int)= 0.00492939 Iteration 14 RMS(Cart)= 0.00000596 RMS(Int)= 0.00493226 Iteration 15 RMS(Cart)= 0.00000361 RMS(Int)= 0.00493400 Iteration 16 RMS(Cart)= 0.00000218 RMS(Int)= 0.00493505 Iteration 17 RMS(Cart)= 0.00000132 RMS(Int)= 0.00493569 Iteration 18 RMS(Cart)= 0.00000080 RMS(Int)= 0.00493607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014920 -0.379609 0.041550 2 6 0 0.050642 0.324916 1.176284 3 6 0 1.166708 0.212710 2.201078 4 1 0 2.127805 0.297798 1.668754 5 6 0 1.106426 -1.113983 2.991216 6 1 0 1.182162 -1.974884 2.316143 7 1 0 1.919116 -1.182515 3.723917 8 1 0 0.156897 -1.209742 3.531659 9 14 0 1.207181 1.746852 3.352017 10 6 0 -0.358755 1.819167 4.417565 11 1 0 -0.346621 2.691525 5.081656 12 1 0 -1.254142 1.899291 3.789584 13 1 0 -0.478052 0.926649 5.042592 14 6 0 1.320939 3.312591 2.290562 15 1 0 1.321696 4.213434 2.915366 16 1 0 2.237040 3.327719 1.688169 17 1 0 0.473653 3.383558 1.598316 18 6 0 2.735806 1.636940 4.467758 19 6 0 4.029633 1.763596 3.925631 20 6 0 5.169599 1.674242 4.724942 21 6 0 5.043250 1.455564 6.098457 22 6 0 3.773430 1.327387 6.661896 23 6 0 2.637716 1.417190 5.853708 24 1 0 1.658772 1.315326 6.316323 25 1 0 3.666033 1.158311 7.730613 26 1 0 5.929188 1.386718 6.724654 27 1 0 6.155499 1.776958 4.278066 28 1 0 4.155377 1.938286 2.858330 29 6 0 -1.158616 -0.352283 -0.932319 30 1 0 -0.833340 -0.012244 -1.925301 31 1 0 -1.588098 -1.354131 -1.070833 32 1 0 -1.959139 0.313988 -0.592249 33 1 0 0.826683 -1.022684 -0.227139 34 1 0 -0.825693 0.921987 1.442447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337264 0.000000 3 C 2.531926 1.519341 0.000000 4 H 2.774517 2.134917 1.101960 0.000000 5 C 3.239946 2.545405 1.545337 2.187521 0.000000 6 H 3.025175 2.805120 2.190673 2.545278 1.096636 7 H 4.236151 3.500568 2.198137 2.541372 1.096363 8 H 3.591588 2.813229 2.193977 3.102833 1.096747 9 Si 4.120019 2.844872 1.918304 2.404305 2.885256 10 C 4.909414 3.592533 3.133777 4.006683 3.575555 11 H 5.911392 4.583731 4.090528 4.847744 4.578556 12 H 4.558159 3.318201 3.350884 4.301194 3.910178 13 H 5.189530 3.948410 3.359932 4.309145 3.298923 14 C 4.524921 3.432415 3.105005 3.182241 4.486812 15 H 5.580448 4.445285 4.066942 4.187607 5.332303 16 H 4.639715 3.749558 3.333461 3.031951 4.764969 17 H 4.101664 3.116463 3.301200 3.501870 4.750626 18 C 5.587869 4.445820 3.102956 3.161865 3.521737 19 C 6.003151 5.045898 3.684517 3.295301 4.206986 20 C 7.282287 6.373177 4.952686 4.526300 5.223924 21 C 8.101794 7.101570 5.635763 5.427938 5.635256 22 C 7.816291 6.704926 5.285489 5.357201 5.152387 23 C 6.636727 5.455668 4.117808 4.361983 4.116497 24 H 6.711692 5.476038 4.288720 4.780717 4.154872 25 H 8.662350 7.531589 6.141380 6.312905 5.846093 26 H 9.116810 8.152861 6.672499 6.418597 6.591745 27 H 7.789283 6.999911 5.625725 5.021826 5.958746 28 H 5.540602 4.720285 3.513080 2.866590 4.316261 29 C 1.502401 2.523313 3.942655 4.241315 4.593988 30 H 2.161775 3.242673 4.591057 4.667091 5.398949 31 H 2.159162 3.248723 4.555146 4.903279 4.880407 32 H 2.159343 2.677134 4.193311 4.670707 4.927271 33 H 1.092719 2.094722 2.745552 2.651604 3.231780 34 H 2.077021 1.093298 2.246833 3.027207 3.205766 6 7 8 9 10 6 H 0.000000 7 H 1.775606 0.000000 8 H 1.764678 1.772885 0.000000 9 Si 3.863286 3.037491 3.142741 0.000000 10 C 4.602741 3.831441 3.197658 1.895462 0.000000 11 H 5.635656 4.688838 4.227991 2.509653 1.096436 12 H 4.807893 4.423958 3.423981 2.504558 1.096584 13 H 4.313783 3.454546 2.692628 2.524042 1.096120 14 C 5.289358 4.755870 4.831854 1.895037 3.094484 15 H 6.218827 5.488800 5.580987 2.507549 3.288318 16 H 5.442859 4.958584 5.321091 2.515579 4.057522 17 H 5.452537 5.239901 4.993652 2.508453 3.329924 18 C 4.482023 3.028137 3.953563 1.895694 3.100328 19 C 4.967371 3.629676 4.898372 2.880200 4.416225 20 C 5.917608 4.441707 5.904954 4.194158 5.538790 21 C 6.401709 4.728438 6.129336 4.726861 5.669151 22 C 6.041956 4.286002 5.414307 4.209143 4.727983 23 C 5.112648 3.436694 4.295015 2.900615 3.347078 24 H 5.201353 3.609371 4.047956 3.029399 2.815946 25 H 6.730751 4.958307 5.962628 5.056130 5.254706 26 H 7.298602 5.629038 7.089159 5.813926 6.711774 27 H 6.531427 5.197356 6.742457 5.034315 6.515884 28 H 4.944378 3.935671 5.133352 2.995369 4.777321 29 C 4.320253 5.642894 4.732115 5.325307 5.828914 30 H 5.089603 6.392121 5.673886 5.925219 6.619006 31 H 4.419422 5.943032 4.924306 6.082046 6.457834 32 H 4.854426 5.992467 4.879137 5.256986 5.470377 33 H 2.738857 4.102414 3.822587 4.541527 5.572671 34 H 3.631348 4.143429 3.142381 2.908510 3.142338 11 12 13 14 15 11 H 0.000000 12 H 1.766544 0.000000 13 H 1.770194 1.765893 0.000000 14 C 3.310088 3.297806 4.062358 0.000000 15 H 3.129266 3.571338 4.308961 1.096311 0.000000 16 H 4.312285 4.317951 4.938524 1.096516 1.768716 17 H 3.644917 3.160693 4.336495 1.096419 1.772707 18 C 3.315174 4.055667 3.341232 3.090281 3.323845 19 C 4.620503 5.287268 4.718825 3.522763 3.788834 20 C 5.620569 6.495382 5.705765 4.839688 4.952617 21 C 5.622473 6.721974 5.646182 5.639523 5.620310 22 C 4.618750 5.818395 4.567037 5.391132 5.326983 23 C 3.335605 4.431657 3.256769 4.245286 4.264357 24 H 2.727623 3.900062 2.517831 4.506656 4.480977 25 H 5.046693 6.347352 4.944953 6.303534 6.165736 26 H 6.617231 7.776734 6.640310 6.678781 6.612865 27 H 6.615116 7.426733 6.731383 5.448056 5.582026 28 H 5.077256 5.489230 5.221405 3.200799 3.634459 29 C 6.789109 5.232120 6.148041 5.474163 6.465477 30 H 7.526268 6.040774 7.039835 5.785235 6.777358 31 H 7.467377 5.858322 6.618771 6.445136 7.440058 32 H 6.359724 4.712819 5.858362 5.297275 6.186511 33 H 6.584474 5.385335 5.768215 5.037630 6.126769 34 H 4.074876 2.578322 3.616894 3.322998 4.196950 16 17 18 19 20 16 H 0.000000 17 H 1.766557 0.000000 18 C 3.291446 4.049902 0.000000 19 C 3.265901 4.548150 1.408521 0.000000 20 C 4.533860 5.894867 2.447628 1.395136 0.000000 21 C 5.552515 6.696988 2.831321 2.417329 1.396542 22 C 5.576718 6.384059 2.446779 2.782636 2.412755 23 C 4.600259 5.163152 1.406688 2.403105 2.783995 24 H 5.079757 5.285989 2.163477 3.396666 3.871334 25 H 6.577195 7.262788 3.426461 3.869944 3.400141 26 H 6.539544 7.747876 3.918403 3.403657 2.158355 27 H 4.946388 6.484258 3.427811 2.154923 1.087311 28 H 2.641935 4.151089 2.167083 1.088788 2.140702 29 C 5.651535 4.798429 6.948695 7.415831 8.726839 30 H 5.799978 5.065133 7.505319 7.812523 9.116208 31 H 6.645562 5.815572 7.636665 8.139029 9.403645 32 H 5.647193 4.487684 7.028256 7.640549 8.996761 33 H 4.958177 4.782456 5.723671 5.938666 7.117404 34 H 3.902340 2.787818 4.727361 5.518034 6.876350 21 22 23 24 25 21 C 0.000000 22 C 1.395111 0.000000 23 C 2.418258 1.396810 0.000000 24 H 3.394382 2.142743 1.087529 0.000000 25 H 2.156158 1.087326 2.155743 2.460482 0.000000 26 H 1.087083 2.157487 3.404889 4.290488 2.487166 27 H 2.157363 3.399854 3.871289 4.958644 4.301191 28 H 3.394077 3.871200 3.398106 4.310316 4.958524 29 C 9.547946 9.209695 7.974543 7.953704 10.030231 30 H 10.053331 9.836508 8.637389 8.711912 10.716867 31 H 10.162081 9.784254 8.572456 8.499308 10.553849 32 H 9.752035 9.301179 7.993653 7.862589 10.080946 33 H 7.995894 7.852704 6.797760 6.998254 8.726080 34 H 7.510501 6.968423 5.630244 5.484701 7.731267 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.289417 2.458082 0.000000 29 C 10.577823 9.229196 6.917677 0.000000 30 H 11.068451 9.514561 7.181573 1.098837 0.000000 31 H 11.171011 9.918556 7.698432 1.098791 1.760806 32 H 10.812656 9.576408 7.206396 1.095628 1.775071 33 H 8.953670 7.518720 5.419195 2.210911 2.580778 34 H 8.587555 7.583453 5.277182 2.715533 3.494935 31 32 33 34 31 H 0.000000 32 H 1.774637 0.000000 33 H 2.579311 3.111398 0.000000 34 H 3.475422 2.407146 3.049526 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1887493 0.2924552 0.2843469 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.7404430700 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.004267 0.001475 -0.002667 Rot= 1.000000 -0.000175 0.000140 -0.000112 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937886373 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002123500 0.002831090 -0.002152266 2 6 -0.004544956 -0.008348987 0.003490453 3 6 0.000604546 0.010825445 0.000589265 4 1 0.000457431 -0.007186527 -0.000456783 5 6 0.001269613 0.000346403 -0.001797617 6 1 0.000005765 -0.000197450 0.000105146 7 1 0.000015832 0.000010675 -0.000084491 8 1 0.000027091 0.000391202 -0.000239728 9 14 -0.000765007 -0.000259148 0.001012304 10 6 0.000051097 0.000292744 0.000153917 11 1 -0.000097755 -0.000000970 0.000058819 12 1 0.000006034 -0.000007398 -0.000012196 13 1 0.000022649 -0.000013216 -0.000011458 14 6 0.000026682 -0.000099926 -0.000135403 15 1 0.000020432 -0.000048041 0.000024094 16 1 0.000018500 0.000057938 -0.000023614 17 1 0.000017622 0.000028828 0.000014776 18 6 0.000018610 0.000077841 -0.000008847 19 6 0.000001122 -0.000017214 0.000048671 20 6 0.000015168 -0.000010512 -0.000009916 21 6 0.000003636 0.000002046 -0.000003504 22 6 0.000000632 -0.000008959 -0.000005162 23 6 0.000014793 -0.000010312 0.000004725 24 1 -0.000002815 0.000012254 0.000004006 25 1 0.000001302 0.000000798 0.000001688 26 1 0.000001863 0.000001368 -0.000001612 27 1 0.000003891 -0.000002671 0.000001187 28 1 0.000021958 0.000014108 -0.000010380 29 6 0.000105811 0.000206293 -0.000140105 30 1 -0.000057451 -0.000022327 -0.000002922 31 1 0.000071764 0.000011089 0.000046647 32 1 0.000018432 -0.000011970 0.000000148 33 1 0.000014264 0.000077619 -0.000088385 34 1 0.000507946 0.001057887 -0.000371457 ------------------------------------------------------------------- Cartesian Forces: Max 0.010825445 RMS 0.001710314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004696664 RMS 0.000625157 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00086 0.00102 0.00175 0.00242 0.00246 Eigenvalues --- 0.00280 0.00995 0.01417 0.01877 0.01997 Eigenvalues --- 0.02089 0.02119 0.02138 0.02145 0.02152 Eigenvalues --- 0.02251 0.02416 0.02760 0.02930 0.03064 Eigenvalues --- 0.03483 0.03628 0.04558 0.04806 0.05368 Eigenvalues --- 0.05415 0.05446 0.05483 0.05697 0.05817 Eigenvalues --- 0.07152 0.07184 0.09565 0.10943 0.12769 Eigenvalues --- 0.13339 0.14078 0.14453 0.14905 0.15389 Eigenvalues --- 0.15960 0.15993 0.15999 0.16001 0.16003 Eigenvalues --- 0.16006 0.16014 0.16023 0.16069 0.16147 Eigenvalues --- 0.16246 0.16451 0.16850 0.17052 0.17352 Eigenvalues --- 0.17934 0.19093 0.19790 0.19889 0.20003 Eigenvalues --- 0.21456 0.21999 0.22008 0.23442 0.23874 Eigenvalues --- 0.28129 0.31696 0.33376 0.33845 0.33860 Eigenvalues --- 0.33900 0.33964 0.34019 0.34037 0.34095 Eigenvalues --- 0.34114 0.34131 0.34133 0.34302 0.34407 Eigenvalues --- 0.34530 0.34790 0.34945 0.35117 0.35125 Eigenvalues --- 0.35128 0.35154 0.35597 0.41363 0.41437 Eigenvalues --- 0.44697 0.45550 0.46234 0.46350 0.58679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.31125370D-04 EMin= 8.64589683D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02710523 RMS(Int)= 0.00058427 Iteration 2 RMS(Cart)= 0.00078824 RMS(Int)= 0.00007148 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00007147 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000304 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52706 0.00024 0.00000 -0.00051 -0.00051 2.52656 R2 2.83913 -0.00004 0.00000 -0.00001 -0.00001 2.83912 R3 2.06494 -0.00001 0.00000 -0.00007 -0.00007 2.06487 R4 2.87114 0.00046 0.00000 0.00400 0.00400 2.87514 R5 2.06603 0.00008 0.00000 -0.00031 -0.00031 2.06572 R6 2.08240 0.00007 0.00000 0.00002 0.00002 2.08242 R7 2.92026 -0.00156 0.00000 0.00094 0.00094 2.92120 R8 3.62507 0.00066 0.00000 -0.00168 -0.00168 3.62339 R9 2.07234 0.00009 0.00000 -0.00017 -0.00017 2.07217 R10 2.07183 -0.00005 0.00000 -0.00009 -0.00009 2.07173 R11 2.07255 -0.00018 0.00000 -0.00032 -0.00032 2.07224 R12 3.58190 0.00013 0.00000 -0.00032 -0.00032 3.58158 R13 3.58110 0.00002 0.00000 0.00078 0.00078 3.58188 R14 3.58234 0.00007 0.00000 -0.00038 -0.00038 3.58197 R15 2.07196 0.00003 0.00000 -0.00018 -0.00018 2.07179 R16 2.07224 0.00000 0.00000 0.00007 0.00007 2.07231 R17 2.07137 0.00000 0.00000 0.00007 0.00007 2.07144 R18 2.07173 -0.00002 0.00000 0.00025 0.00025 2.07198 R19 2.07212 0.00003 0.00000 -0.00016 -0.00016 2.07195 R20 2.07193 -0.00002 0.00000 0.00012 0.00012 2.07205 R21 2.66172 0.00003 0.00000 0.00000 0.00000 2.66172 R22 2.65825 0.00001 0.00000 -0.00011 -0.00011 2.65815 R23 2.63643 0.00001 0.00000 0.00001 0.00001 2.63643 R24 2.05751 0.00001 0.00000 0.00005 0.00005 2.05756 R25 2.63908 -0.00001 0.00000 -0.00002 -0.00002 2.63906 R26 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R27 2.63638 0.00000 0.00000 0.00002 0.00002 2.63640 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.63959 0.00001 0.00000 0.00002 0.00002 2.63961 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05513 0.00000 0.00000 0.00010 0.00010 2.05523 R32 2.07650 -0.00002 0.00000 -0.00004 -0.00004 2.07646 R33 2.07641 -0.00005 0.00000 -0.00006 -0.00006 2.07635 R34 2.07044 -0.00002 0.00000 -0.00016 -0.00016 2.07028 A1 2.18680 -0.00001 0.00000 0.00006 0.00006 2.18686 A2 2.07252 0.00005 0.00000 0.00089 0.00089 2.07341 A3 2.02375 -0.00004 0.00000 -0.00095 -0.00095 2.02280 A4 2.17663 0.00022 0.00000 0.00033 0.00000 2.17663 A5 2.04317 0.00031 0.00000 0.00252 0.00218 2.04534 A6 2.05434 -0.00023 0.00000 0.00318 0.00285 2.05719 A7 1.88508 0.00036 0.00000 0.00234 0.00171 1.88679 A8 1.96018 -0.00083 0.00000 -0.00685 -0.00692 1.95327 A9 1.94027 0.00088 0.00000 0.01228 0.01219 1.95246 A10 1.92550 -0.00255 0.00000 -0.03358 -0.03358 1.89191 A11 1.78204 0.00227 0.00000 0.03105 0.03094 1.81298 A12 1.96128 0.00008 0.00000 -0.00272 -0.00260 1.95868 A13 1.93534 0.00041 0.00000 0.00092 0.00092 1.93626 A14 1.94599 0.00000 0.00000 -0.00138 -0.00138 1.94461 A15 1.93980 -0.00067 0.00000 -0.00022 -0.00022 1.93958 A16 1.88718 -0.00013 0.00000 -0.00028 -0.00028 1.88690 A17 1.86982 0.00012 0.00000 0.00008 0.00008 1.86990 A18 1.88282 0.00028 0.00000 0.00093 0.00093 1.88374 A19 1.92875 0.00027 0.00000 -0.00068 -0.00068 1.92808 A20 1.90284 -0.00017 0.00000 0.00238 0.00238 1.90522 A21 1.90051 -0.00004 0.00000 -0.00081 -0.00081 1.89970 A22 1.91023 -0.00003 0.00000 -0.00250 -0.00250 1.90772 A23 1.91508 -0.00009 0.00000 0.00169 0.00169 1.91677 A24 1.90622 0.00006 0.00000 -0.00005 -0.00005 1.90617 A25 1.94089 0.00018 0.00000 0.00140 0.00140 1.94229 A26 1.93417 -0.00004 0.00000 -0.00124 -0.00124 1.93293 A27 1.95995 -0.00007 0.00000 -0.00028 -0.00028 1.95966 A28 1.87314 -0.00005 0.00000 0.00064 0.00064 1.87378 A29 1.87935 -0.00004 0.00000 0.00038 0.00038 1.87973 A30 1.87253 0.00002 0.00000 -0.00090 -0.00090 1.87163 A31 1.93878 -0.00010 0.00000 -0.00231 -0.00231 1.93647 A32 1.94902 0.00009 0.00000 0.00215 0.00215 1.95116 A33 1.93985 0.00004 0.00000 0.00099 0.00099 1.94084 A34 1.87673 -0.00001 0.00000 -0.00010 -0.00010 1.87663 A35 1.88302 0.00002 0.00000 -0.00158 -0.00158 1.88144 A36 1.87326 -0.00004 0.00000 0.00080 0.00079 1.87406 A37 2.10477 0.00005 0.00000 -0.00053 -0.00053 2.10424 A38 2.13260 -0.00001 0.00000 0.00037 0.00037 2.13298 A39 2.04577 -0.00004 0.00000 0.00016 0.00016 2.04593 A40 2.12268 0.00002 0.00000 -0.00007 -0.00007 2.12261 A41 2.09187 0.00001 0.00000 -0.00007 -0.00007 2.09180 A42 2.06864 -0.00003 0.00000 0.00014 0.00014 2.06878 A43 2.09391 0.00000 0.00000 -0.00004 -0.00004 2.09387 A44 2.09367 0.00001 0.00000 0.00007 0.00007 2.09374 A45 2.09560 0.00000 0.00000 -0.00003 -0.00003 2.09557 A46 2.08741 0.00000 0.00000 0.00005 0.00005 2.08746 A47 2.09754 0.00000 0.00000 -0.00001 -0.00001 2.09753 A48 2.09823 0.00000 0.00000 -0.00004 -0.00004 2.09819 A49 2.09494 0.00001 0.00000 0.00001 0.00001 2.09496 A50 2.09571 -0.00001 0.00000 -0.00007 -0.00007 2.09565 A51 2.09253 0.00000 0.00000 0.00005 0.00005 2.09258 A52 2.12165 0.00001 0.00000 -0.00012 -0.00012 2.12153 A53 2.09037 0.00000 0.00000 0.00007 0.00007 2.09045 A54 2.07117 -0.00001 0.00000 0.00004 0.00004 2.07121 A55 1.94556 0.00011 0.00000 -0.00052 -0.00052 1.94503 A56 1.94193 -0.00013 0.00000 0.00019 0.00019 1.94213 A57 1.94558 0.00000 0.00000 0.00018 0.00018 1.94576 A58 1.85870 0.00000 0.00000 -0.00007 -0.00007 1.85863 A59 1.88451 -0.00002 0.00000 0.00003 0.00003 1.88453 A60 1.88389 0.00004 0.00000 0.00020 0.00020 1.88409 D1 3.06061 0.00129 0.00000 0.02469 0.02468 3.08529 D2 0.06684 -0.00107 0.00000 -0.02460 -0.02459 0.04225 D3 -0.09817 0.00117 0.00000 0.02479 0.02478 -0.07339 D4 -3.09194 -0.00120 0.00000 -0.02450 -0.02449 -3.11643 D5 2.09134 -0.00004 0.00000 0.00190 0.00190 2.09325 D6 -2.11983 -0.00005 0.00000 0.00160 0.00160 -2.11824 D7 -0.01589 -0.00009 0.00000 0.00210 0.00210 -0.01378 D8 -1.03349 0.00008 0.00000 0.00179 0.00179 -1.03170 D9 1.03852 0.00007 0.00000 0.00149 0.00149 1.04000 D10 -3.14072 0.00003 0.00000 0.00199 0.00199 -3.13873 D11 0.87266 -0.00470 0.00000 0.00000 0.00000 0.87266 D12 -1.25454 -0.00122 0.00000 0.04492 0.04494 -1.20960 D13 2.81420 -0.00138 0.00000 0.04412 0.04415 2.85835 D14 -2.41762 -0.00228 0.00000 0.04952 0.04952 -2.36810 D15 1.73837 0.00120 0.00000 0.09445 0.09446 1.83283 D16 -0.47608 0.00104 0.00000 0.09365 0.09367 -0.38240 D17 1.03423 -0.00087 0.00000 -0.01437 -0.01427 1.01996 D18 3.13812 -0.00075 0.00000 -0.01502 -0.01493 3.12319 D19 -1.04366 -0.00086 0.00000 -0.01493 -0.01483 -1.05850 D20 -1.06979 0.00099 0.00000 0.01061 0.01051 -1.05928 D21 1.03410 0.00111 0.00000 0.00995 0.00985 1.04395 D22 3.13551 0.00101 0.00000 0.01004 0.00994 -3.13774 D23 -3.04584 -0.00029 0.00000 -0.00553 -0.00552 -3.05136 D24 -0.94194 -0.00017 0.00000 -0.00619 -0.00618 -0.94812 D25 1.15946 -0.00027 0.00000 -0.00609 -0.00609 1.15337 D26 1.14968 -0.00079 0.00000 -0.00959 -0.00969 1.13999 D27 -0.95050 -0.00081 0.00000 -0.00760 -0.00769 -0.95820 D28 -3.02881 -0.00076 0.00000 -0.00844 -0.00854 -3.03735 D29 -3.12696 0.00119 0.00000 0.01458 0.01469 -3.11227 D30 1.05604 0.00117 0.00000 0.01657 0.01669 1.07273 D31 -1.02226 0.00122 0.00000 0.01573 0.01584 -1.00642 D32 -1.06416 -0.00045 0.00000 -0.00814 -0.00815 -1.07231 D33 3.11884 -0.00047 0.00000 -0.00614 -0.00616 3.11269 D34 1.04053 -0.00043 0.00000 -0.00699 -0.00700 1.03353 D35 3.13979 0.00004 0.00000 0.00373 0.00373 -3.13967 D36 -1.06141 0.00007 0.00000 0.00463 0.00463 -1.05678 D37 1.03247 0.00002 0.00000 0.00244 0.00244 1.03491 D38 -1.04764 -0.00002 0.00000 0.00465 0.00465 -1.04299 D39 1.03435 0.00000 0.00000 0.00556 0.00556 1.03990 D40 3.12823 -0.00004 0.00000 0.00336 0.00336 3.13159 D41 1.04382 -0.00002 0.00000 0.00408 0.00408 1.04790 D42 3.12581 0.00000 0.00000 0.00499 0.00499 3.13079 D43 -1.06350 -0.00004 0.00000 0.00279 0.00279 -1.06070 D44 3.11753 0.00011 0.00000 0.00219 0.00219 3.11971 D45 -1.07065 0.00009 0.00000 0.00193 0.00193 -1.06872 D46 1.02070 0.00013 0.00000 0.00507 0.00507 1.02577 D47 1.00598 -0.00009 0.00000 0.00308 0.00308 1.00906 D48 3.10099 -0.00012 0.00000 0.00283 0.00283 3.10382 D49 -1.09085 -0.00007 0.00000 0.00596 0.00596 -1.08488 D50 -1.09091 0.00000 0.00000 0.00257 0.00257 -1.08834 D51 1.00410 -0.00002 0.00000 0.00232 0.00231 1.00642 D52 3.09545 0.00002 0.00000 0.00545 0.00545 3.10090 D53 1.18771 -0.00015 0.00000 -0.00682 -0.00682 1.18089 D54 -1.94442 -0.00014 0.00000 -0.00761 -0.00761 -1.95203 D55 -2.98239 0.00010 0.00000 -0.00712 -0.00712 -2.98951 D56 0.16867 0.00011 0.00000 -0.00791 -0.00791 0.16076 D57 -0.88848 0.00004 0.00000 -0.00919 -0.00919 -0.89767 D58 2.26257 0.00006 0.00000 -0.00998 -0.00998 2.25260 D59 -3.13142 0.00002 0.00000 0.00075 0.00075 -3.13067 D60 0.01302 0.00002 0.00000 -0.00054 -0.00054 0.01248 D61 0.00117 0.00000 0.00000 0.00150 0.00150 0.00267 D62 -3.13758 0.00000 0.00000 0.00021 0.00021 -3.13737 D63 3.13216 -0.00002 0.00000 -0.00030 -0.00030 3.13185 D64 -0.01142 -0.00002 0.00000 0.00013 0.00014 -0.01128 D65 -0.00028 0.00000 0.00000 -0.00107 -0.00107 -0.00134 D66 3.13933 0.00000 0.00000 -0.00063 -0.00063 3.13871 D67 -0.00123 0.00000 0.00000 -0.00081 -0.00081 -0.00204 D68 -3.14066 0.00000 0.00000 -0.00072 -0.00072 -3.14138 D69 3.13756 0.00000 0.00000 0.00046 0.00046 3.13802 D70 -0.00187 0.00000 0.00000 0.00055 0.00055 -0.00132 D71 0.00035 0.00000 0.00000 -0.00037 -0.00037 -0.00002 D72 -3.14014 0.00000 0.00000 0.00034 0.00034 -3.13980 D73 3.13978 0.00000 0.00000 -0.00046 -0.00046 3.13932 D74 -0.00071 0.00000 0.00000 0.00025 0.00025 -0.00046 D75 0.00053 0.00000 0.00000 0.00080 0.00080 0.00133 D76 -3.14016 0.00000 0.00000 0.00027 0.00027 -3.13989 D77 3.14102 0.00000 0.00000 0.00008 0.00008 3.14110 D78 0.00033 0.00000 0.00000 -0.00044 -0.00044 -0.00011 D79 -0.00056 0.00000 0.00000 -0.00006 -0.00006 -0.00062 D80 -3.14019 0.00000 0.00000 -0.00049 -0.00049 -3.14069 D81 3.14013 0.00000 0.00000 0.00046 0.00046 3.14059 D82 0.00050 0.00000 0.00000 0.00003 0.00003 0.00053 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.128961 0.001800 NO RMS Displacement 0.027185 0.001200 NO Predicted change in Energy=-2.222188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030078 -0.409352 0.054802 2 6 0 0.050216 0.329543 1.166173 3 6 0 1.169779 0.232825 2.191876 4 1 0 2.131018 0.286283 1.655685 5 6 0 1.121324 -1.099110 2.974946 6 1 0 1.193206 -1.956336 2.294937 7 1 0 1.942108 -1.168252 3.698436 8 1 0 0.177675 -1.200629 3.524226 9 14 0 1.206552 1.756878 3.354799 10 6 0 -0.361545 1.817678 4.417584 11 1 0 -0.355287 2.685999 5.086873 12 1 0 -1.255318 1.896939 3.787140 13 1 0 -0.479151 0.920658 5.036521 14 6 0 1.316781 3.334349 2.309733 15 1 0 1.317315 4.227109 2.946263 16 1 0 2.231318 3.359220 1.705444 17 1 0 0.467125 3.414097 1.621262 18 6 0 2.734747 1.639316 4.470011 19 6 0 4.028606 1.764192 3.927545 20 6 0 5.168747 1.668436 4.725870 21 6 0 5.042425 1.445918 6.098762 22 6 0 3.772498 1.320787 6.662671 23 6 0 2.636593 1.416489 5.855407 24 1 0 1.657534 1.316438 6.318293 25 1 0 3.665247 1.149012 7.730972 26 1 0 5.928480 1.372396 6.724271 27 1 0 6.154747 1.769235 4.278790 28 1 0 4.154163 1.941340 2.860603 29 6 0 -1.162895 -0.373693 -0.931426 30 1 0 -0.815486 -0.080487 -1.931791 31 1 0 -1.627970 -1.363195 -1.040357 32 1 0 -1.941147 0.333075 -0.623169 33 1 0 0.789769 -1.090921 -0.184519 34 1 0 -0.795221 0.984389 1.392776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336996 0.000000 3 C 2.533601 1.521461 0.000000 4 H 2.777961 2.138043 1.101970 0.000000 5 C 3.213834 2.541649 1.545832 2.163156 0.000000 6 H 2.984591 2.793882 2.191710 2.513458 1.096547 7 H 4.212067 3.497856 2.197551 2.514794 1.096315 8 H 3.564573 2.813910 2.194133 3.085109 1.096580 9 Si 4.136639 2.857355 1.917415 2.429872 2.882398 10 C 4.909521 3.599412 3.132170 4.023198 3.575997 11 H 5.916815 4.592298 4.089609 4.869641 4.579046 12 H 4.555276 3.321237 3.345929 4.313303 3.909526 13 H 5.175723 3.950853 3.359180 4.318039 3.300163 14 C 4.573188 3.455543 3.107242 3.222029 4.487346 15 H 5.627858 4.468253 4.067576 4.225851 5.329901 16 H 4.694748 3.771864 3.337338 3.074976 4.766594 17 H 4.161703 3.145694 3.307540 3.543014 4.757045 18 C 5.597800 4.453937 3.101167 3.180506 3.512454 19 C 6.016257 5.050839 3.678386 3.308535 4.190255 20 C 7.291356 6.376789 4.947105 4.534775 5.206408 21 C 8.105663 7.106256 5.633182 5.437093 5.622316 22 C 7.817729 6.711887 5.286380 5.369782 5.146255 23 C 6.640169 5.464404 4.119959 4.378428 4.113555 24 H 6.712503 5.486508 4.294116 4.798470 4.159370 25 H 8.660688 7.539003 6.143968 6.325130 5.843405 26 H 9.119257 8.156836 6.669817 6.425801 6.578338 27 H 7.800024 7.001885 5.618333 5.026950 5.938246 28 H 5.559329 4.723490 3.503250 2.878221 4.295989 29 C 1.502396 2.523114 3.945156 4.240115 4.582972 30 H 2.161382 3.242676 4.587382 4.656865 5.372606 31 H 2.159270 3.248145 4.563114 4.911151 4.873501 32 H 2.159405 2.677179 4.196712 4.666679 4.937237 33 H 1.092684 2.095000 2.746628 2.661201 3.176824 34 H 2.078012 1.093131 2.250474 3.019825 3.243049 6 7 8 9 10 6 H 0.000000 7 H 1.775314 0.000000 8 H 1.764524 1.773308 0.000000 9 Si 3.861534 3.035707 3.135944 0.000000 10 C 4.600659 3.839241 3.193592 1.895293 0.000000 11 H 5.634182 4.696918 4.222771 2.510515 1.096343 12 H 4.803089 4.430215 3.423087 2.503465 1.096619 13 H 4.311630 3.466485 2.686693 2.523697 1.096156 14 C 5.292149 4.753204 4.831003 1.895450 3.091942 15 H 6.218892 5.483252 5.576125 2.506235 3.284618 16 H 5.447963 4.955164 5.321432 2.517542 4.056475 17 H 5.461006 5.242915 5.000076 2.509637 3.324856 18 C 4.476160 3.017622 3.936803 1.895494 3.101868 19 C 4.954516 3.606271 4.876731 2.879598 4.417740 20 C 5.903671 4.417422 5.881011 4.193644 5.540889 21 C 6.392253 4.712474 6.107229 4.726516 5.671637 22 C 6.038988 4.281627 5.397233 4.209070 4.730500 23 C 5.112363 3.437400 4.281353 2.900676 3.349197 24 H 5.207114 3.621921 4.041338 3.029797 2.817911 25 H 6.730873 4.959866 5.948166 5.056241 5.257443 26 H 7.288502 5.612640 7.066293 5.813585 6.714424 27 H 6.514018 5.168362 6.716759 5.033741 6.517950 28 H 4.927384 3.907008 5.111244 2.994439 4.778190 29 C 4.297138 5.630985 4.725864 5.340912 5.835767 30 H 5.041714 6.362941 5.657669 5.950847 6.642564 31 H 4.408519 5.936297 4.911436 6.089890 6.442895 32 H 4.856019 6.000827 4.903320 5.268724 5.487110 33 H 2.656954 4.051074 3.760516 4.561846 5.564604 34 H 3.662731 4.176470 3.203734 2.907467 3.167318 11 12 13 14 15 11 H 0.000000 12 H 1.766912 0.000000 13 H 1.770397 1.765365 0.000000 14 C 3.305855 3.296145 4.060376 0.000000 15 H 3.123273 3.571444 4.304543 1.096445 0.000000 16 H 4.310198 4.316057 4.938552 1.096430 1.768690 17 H 3.635512 3.155884 4.333206 1.096480 1.771847 18 C 3.320297 4.056267 3.341638 3.090399 3.320782 19 C 4.627342 5.287456 4.718184 3.526571 3.792094 20 C 5.628562 6.496310 5.705649 4.842585 4.954527 21 C 5.630011 6.723733 5.647306 5.639444 5.616914 22 C 4.624451 5.820616 4.569572 5.388232 5.318489 23 C 3.339708 4.433457 3.259492 4.241686 4.254786 24 H 2.728286 3.902362 2.522897 4.500737 4.467477 25 H 5.051562 6.350210 4.948560 6.299272 6.154747 26 H 6.625130 7.778743 6.641559 6.678710 6.609506 27 H 6.623745 7.427455 6.730739 5.452768 5.587264 28 H 5.083890 5.488435 5.219579 3.208530 3.644144 29 C 6.799550 5.237287 6.144855 5.513936 6.508095 30 H 7.558232 6.067111 7.047892 5.847923 6.848331 31 H 7.453767 5.837128 6.592739 6.477776 7.471234 32 H 6.376189 4.729361 5.874927 5.312594 6.206603 33 H 6.585123 5.374361 5.737235 5.107059 6.193670 34 H 4.090889 2.603346 3.657982 3.289935 4.170295 16 17 18 19 20 16 H 0.000000 17 H 1.767053 0.000000 18 C 3.294592 4.050596 0.000000 19 C 3.272933 4.552503 1.408523 0.000000 20 C 4.539847 5.898405 2.447585 1.395139 0.000000 21 C 5.555564 6.697396 2.831186 2.417294 1.396532 22 C 5.577144 6.381477 2.446660 2.782645 2.412793 23 C 4.600070 5.159944 1.406630 2.403175 2.784086 24 H 5.077456 5.280090 2.163512 3.396784 3.871476 25 H 6.576333 7.258592 3.426382 3.869953 3.400140 26 H 6.542560 7.748267 3.918273 3.403630 2.158341 27 H 4.954135 6.489767 3.427805 2.154964 1.087307 28 H 2.653697 4.159234 2.167062 1.088812 2.140814 29 C 5.692838 4.849798 6.958401 7.425082 8.732983 30 H 5.860382 5.146007 7.519638 7.823036 9.121088 31 H 6.688402 5.856292 7.642809 8.152144 9.414644 32 H 5.655922 4.508873 7.036386 7.641665 8.997000 33 H 5.045173 4.864168 5.736008 5.962450 7.134524 34 H 3.859730 2.747581 4.728528 5.504766 6.866320 21 22 23 24 25 21 C 0.000000 22 C 1.395123 0.000000 23 C 2.418288 1.396822 0.000000 24 H 3.394473 2.142822 1.087580 0.000000 25 H 2.156127 1.087326 2.155787 2.460610 0.000000 26 H 1.087088 2.157479 3.404906 4.290562 2.487081 27 H 2.157334 3.399869 3.871377 4.958782 4.301146 28 H 3.394132 3.871237 3.398138 4.310369 4.958561 29 C 9.551991 9.214102 7.981352 7.960515 10.033281 30 H 10.056581 9.842659 8.648598 8.725314 10.721830 31 H 10.166234 9.782916 8.571155 8.492626 10.548248 32 H 9.756693 9.311540 8.006337 7.880444 10.094012 33 H 8.000016 7.848377 6.795481 6.988201 8.714395 34 H 7.512484 6.982049 5.646161 5.512438 7.752135 26 27 28 29 30 26 H 0.000000 27 H 2.487781 0.000000 28 H 4.289503 2.458295 0.000000 29 C 10.580460 9.235063 6.928922 0.000000 30 H 11.068846 9.517192 7.193902 1.098814 0.000000 31 H 11.174651 9.933585 7.718192 1.098760 1.760716 32 H 10.816473 9.572630 7.202498 1.095546 1.775003 33 H 8.955761 7.542188 5.457702 2.210245 2.578911 34 H 8.589734 7.566182 5.250396 2.716890 3.491005 31 32 33 34 31 H 0.000000 32 H 1.774671 0.000000 33 H 2.579157 3.110961 0.000000 34 H 3.482062 2.408608 3.050731 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1862323 0.2924235 0.2837382 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.4773541087 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002318 0.001843 0.001393 Rot= 1.000000 -0.000173 -0.000155 -0.000239 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938118279 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001752048 0.002306555 -0.001894008 2 6 -0.002571184 -0.004699075 0.002658096 3 6 0.000707741 0.005546774 -0.000381445 4 1 0.000039841 -0.003431532 -0.000422932 5 6 0.000018844 0.000228186 -0.000175681 6 1 0.000032248 -0.000053246 0.000072953 7 1 -0.000004470 -0.000100565 -0.000014386 8 1 -0.000033273 0.000009457 0.000027220 9 14 -0.000103454 0.000103358 0.000057796 10 6 -0.000018242 -0.000191388 -0.000003430 11 1 0.000002162 0.000034326 0.000017402 12 1 0.000021816 0.000041458 0.000002885 13 1 0.000032197 0.000032383 0.000020430 14 6 -0.000075331 0.000050977 0.000088848 15 1 0.000045967 -0.000037448 -0.000038209 16 1 0.000023355 -0.000044924 -0.000013941 17 1 0.000048374 -0.000030725 -0.000036810 18 6 0.000000407 0.000134955 0.000000249 19 6 0.000009132 -0.000122164 -0.000007862 20 6 -0.000001216 0.000029135 -0.000012804 21 6 -0.000012923 0.000058715 0.000029764 22 6 0.000017940 -0.000027305 -0.000002092 23 6 -0.000013077 -0.000039428 0.000022180 24 1 0.000016864 -0.000000958 -0.000012968 25 1 -0.000005519 0.000008718 -0.000000837 26 1 -0.000001420 -0.000018407 -0.000006326 27 1 0.000000864 -0.000001152 -0.000005364 28 1 0.000007599 0.000013090 0.000009140 29 6 0.000048747 0.000032617 -0.000040686 30 1 -0.000022897 -0.000003659 0.000005605 31 1 -0.000008415 0.000008682 0.000013702 32 1 -0.000024633 0.000004350 0.000021736 33 1 -0.000040023 -0.000045220 0.000048919 34 1 0.000109928 0.000203461 -0.000027142 ------------------------------------------------------------------- Cartesian Forces: Max 0.005546774 RMS 0.000946696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002742344 RMS 0.000332272 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-04 DEPred=-2.22D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 8.5078D-01 5.3506D-01 Trust test= 1.04D+00 RLast= 1.78D-01 DXMaxT set to 5.35D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00102 0.00175 0.00242 0.00246 Eigenvalues --- 0.00280 0.00917 0.01417 0.01881 0.01997 Eigenvalues --- 0.02088 0.02119 0.02138 0.02145 0.02152 Eigenvalues --- 0.02252 0.02413 0.02759 0.02929 0.03064 Eigenvalues --- 0.03530 0.03670 0.04572 0.04812 0.05371 Eigenvalues --- 0.05423 0.05449 0.05484 0.05698 0.05814 Eigenvalues --- 0.07155 0.07183 0.09583 0.10940 0.12769 Eigenvalues --- 0.13340 0.14083 0.14444 0.14900 0.15369 Eigenvalues --- 0.15962 0.15993 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16016 0.16024 0.16074 0.16141 Eigenvalues --- 0.16265 0.16457 0.16871 0.17059 0.17349 Eigenvalues --- 0.17893 0.19119 0.19790 0.19887 0.20006 Eigenvalues --- 0.21468 0.21999 0.22008 0.23442 0.23873 Eigenvalues --- 0.28095 0.31727 0.33378 0.33844 0.33860 Eigenvalues --- 0.33900 0.33963 0.34019 0.34038 0.34095 Eigenvalues --- 0.34114 0.34132 0.34135 0.34301 0.34412 Eigenvalues --- 0.34529 0.34790 0.34945 0.35117 0.35125 Eigenvalues --- 0.35128 0.35154 0.35597 0.41362 0.41437 Eigenvalues --- 0.44697 0.45550 0.46235 0.46350 0.58663 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.04071793D-06 EMin= 8.64601032D-04 Quartic linear search produced a step of 0.08359. Iteration 1 RMS(Cart)= 0.00727819 RMS(Int)= 0.00002485 Iteration 2 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52656 0.00016 -0.00004 0.00026 0.00022 2.52677 R2 2.83912 0.00001 0.00000 -0.00006 -0.00006 2.83906 R3 2.06487 -0.00001 -0.00001 -0.00001 -0.00001 2.06486 R4 2.87514 -0.00011 0.00033 -0.00047 -0.00014 2.87501 R5 2.06572 0.00003 -0.00003 0.00009 0.00007 2.06579 R6 2.08242 0.00007 0.00000 0.00015 0.00015 2.08257 R7 2.92120 -0.00012 0.00008 -0.00028 -0.00021 2.92099 R8 3.62339 0.00006 -0.00014 0.00053 0.00039 3.62378 R9 2.07217 0.00000 -0.00001 0.00003 0.00002 2.07219 R10 2.07173 -0.00001 -0.00001 0.00006 0.00005 2.07179 R11 2.07224 0.00004 -0.00003 0.00013 0.00011 2.07234 R12 3.58158 -0.00001 -0.00003 -0.00013 -0.00015 3.58143 R13 3.58188 -0.00005 0.00007 -0.00026 -0.00020 3.58168 R14 3.58197 0.00002 -0.00003 0.00009 0.00006 3.58202 R15 2.07179 0.00004 -0.00001 0.00009 0.00008 2.07186 R16 2.07231 -0.00002 0.00001 -0.00004 -0.00003 2.07228 R17 2.07144 -0.00002 0.00001 -0.00007 -0.00007 2.07137 R18 2.07198 -0.00005 0.00002 -0.00019 -0.00017 2.07181 R19 2.07195 0.00002 -0.00001 0.00014 0.00012 2.07208 R20 2.07205 -0.00002 0.00001 -0.00005 -0.00004 2.07200 R21 2.66172 0.00000 0.00000 0.00005 0.00005 2.66177 R22 2.65815 0.00002 -0.00001 -0.00002 -0.00003 2.65812 R23 2.63643 -0.00001 0.00000 -0.00006 -0.00006 2.63637 R24 2.05756 -0.00001 0.00000 -0.00002 -0.00001 2.05754 R25 2.63906 0.00001 0.00000 0.00008 0.00007 2.63914 R26 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R27 2.63640 -0.00001 0.00000 -0.00006 -0.00006 2.63634 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63961 0.00000 0.00000 0.00005 0.00005 2.63966 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05523 -0.00002 0.00001 -0.00006 -0.00005 2.05518 R32 2.07646 -0.00001 0.00000 -0.00003 -0.00004 2.07642 R33 2.07635 -0.00001 0.00000 0.00003 0.00002 2.07638 R34 2.07028 0.00003 -0.00001 0.00009 0.00007 2.07036 A1 2.18686 -0.00009 0.00000 -0.00009 -0.00008 2.18678 A2 2.07341 0.00003 0.00007 0.00002 0.00010 2.07351 A3 2.02280 0.00005 -0.00008 0.00009 0.00001 2.02281 A4 2.17663 0.00026 0.00000 0.00099 0.00094 2.17757 A5 2.04534 0.00008 0.00018 0.00007 0.00021 2.04556 A6 2.05719 -0.00022 0.00024 -0.00054 -0.00035 2.05684 A7 1.88679 -0.00003 0.00014 -0.00066 -0.00057 1.88622 A8 1.95327 -0.00031 -0.00058 0.00053 -0.00005 1.95321 A9 1.95246 0.00039 0.00102 -0.00035 0.00066 1.95312 A10 1.89191 -0.00090 -0.00281 0.00125 -0.00156 1.89035 A11 1.81298 0.00098 0.00259 -0.00003 0.00254 1.81552 A12 1.95868 -0.00008 -0.00022 -0.00071 -0.00092 1.95776 A13 1.93626 0.00010 0.00008 0.00063 0.00071 1.93697 A14 1.94461 0.00010 -0.00012 0.00074 0.00063 1.94524 A15 1.93958 -0.00004 -0.00002 0.00014 0.00012 1.93971 A16 1.88690 -0.00012 -0.00002 -0.00104 -0.00107 1.88583 A17 1.86990 -0.00002 0.00001 -0.00034 -0.00033 1.86957 A18 1.88374 -0.00003 0.00008 -0.00023 -0.00015 1.88359 A19 1.92808 -0.00003 -0.00006 -0.00035 -0.00041 1.92767 A20 1.90522 -0.00007 0.00020 -0.00037 -0.00017 1.90505 A21 1.89970 0.00008 -0.00007 -0.00008 -0.00015 1.89955 A22 1.90772 0.00012 -0.00021 0.00149 0.00128 1.90900 A23 1.91677 -0.00006 0.00014 -0.00019 -0.00004 1.91673 A24 1.90617 -0.00004 0.00000 -0.00052 -0.00052 1.90565 A25 1.94229 -0.00001 0.00012 -0.00030 -0.00018 1.94211 A26 1.93293 0.00000 -0.00010 0.00000 -0.00010 1.93282 A27 1.95966 0.00000 -0.00002 0.00010 0.00007 1.95973 A28 1.87378 -0.00001 0.00005 -0.00020 -0.00015 1.87363 A29 1.87973 0.00000 0.00003 -0.00002 0.00002 1.87975 A30 1.87163 0.00003 -0.00008 0.00043 0.00035 1.87198 A31 1.93647 0.00004 -0.00019 0.00086 0.00067 1.93715 A32 1.95116 -0.00008 0.00018 -0.00164 -0.00146 1.94970 A33 1.94084 0.00002 0.00008 0.00066 0.00075 1.94159 A34 1.87663 0.00001 -0.00001 -0.00006 -0.00007 1.87656 A35 1.88144 0.00002 -0.00013 0.00063 0.00049 1.88194 A36 1.87406 0.00000 0.00007 -0.00044 -0.00037 1.87369 A37 2.10424 0.00002 -0.00004 -0.00004 -0.00008 2.10416 A38 2.13298 -0.00001 0.00003 0.00006 0.00009 2.13307 A39 2.04593 -0.00001 0.00001 -0.00003 -0.00002 2.04592 A40 2.12261 0.00001 -0.00001 0.00000 -0.00001 2.12260 A41 2.09180 0.00000 -0.00001 0.00005 0.00004 2.09184 A42 2.06878 -0.00001 0.00001 -0.00005 -0.00004 2.06874 A43 2.09387 0.00000 0.00000 0.00002 0.00002 2.09389 A44 2.09374 -0.00001 0.00001 -0.00001 0.00000 2.09374 A45 2.09557 0.00000 0.00000 -0.00002 -0.00002 2.09555 A46 2.08746 0.00000 0.00000 0.00000 0.00000 2.08747 A47 2.09753 0.00000 0.00000 -0.00004 -0.00004 2.09748 A48 2.09819 0.00000 0.00000 0.00005 0.00004 2.09824 A49 2.09496 0.00000 0.00000 -0.00003 -0.00003 2.09493 A50 2.09565 0.00001 -0.00001 0.00007 0.00006 2.09571 A51 2.09258 0.00000 0.00000 -0.00004 -0.00003 2.09255 A52 2.12153 0.00001 -0.00001 0.00005 0.00004 2.12157 A53 2.09045 -0.00001 0.00001 -0.00008 -0.00007 2.09038 A54 2.07121 0.00000 0.00000 0.00003 0.00003 2.07124 A55 1.94503 0.00004 -0.00004 0.00012 0.00007 1.94511 A56 1.94213 -0.00001 0.00002 0.00013 0.00015 1.94228 A57 1.94576 -0.00002 0.00002 -0.00003 -0.00001 1.94575 A58 1.85863 0.00000 -0.00001 0.00003 0.00003 1.85865 A59 1.88453 0.00000 0.00000 -0.00004 -0.00004 1.88450 A60 1.88409 -0.00001 0.00002 -0.00023 -0.00021 1.88388 D1 3.08529 0.00077 0.00206 0.00310 0.00516 3.09045 D2 0.04225 -0.00072 -0.00206 -0.00318 -0.00524 0.03701 D3 -0.07339 0.00079 0.00207 0.00507 0.00714 -0.06625 D4 -3.11643 -0.00070 -0.00205 -0.00121 -0.00326 -3.11969 D5 2.09325 0.00001 0.00016 0.00042 0.00058 2.09383 D6 -2.11824 0.00002 0.00013 0.00063 0.00076 -2.11747 D7 -0.01378 -0.00001 0.00018 0.00041 0.00059 -0.01319 D8 -1.03170 -0.00001 0.00015 -0.00150 -0.00135 -1.03305 D9 1.04000 0.00000 0.00012 -0.00129 -0.00117 1.03884 D10 -3.13873 -0.00003 0.00017 -0.00151 -0.00134 -3.14007 D11 0.87266 -0.00274 0.00000 0.00000 0.00000 0.87266 D12 -1.20960 -0.00143 0.00376 -0.00143 0.00233 -1.20727 D13 2.85835 -0.00138 0.00369 -0.00061 0.00308 2.86143 D14 -2.36810 -0.00123 0.00414 0.00635 0.01049 -2.35761 D15 1.83283 0.00009 0.00790 0.00492 0.01282 1.84565 D16 -0.38240 0.00014 0.00783 0.00574 0.01357 -0.36883 D17 1.01996 -0.00033 -0.00119 -0.00170 -0.00288 1.01707 D18 3.12319 -0.00035 -0.00125 -0.00209 -0.00333 3.11986 D19 -1.05850 -0.00034 -0.00124 -0.00178 -0.00301 -1.06151 D20 -1.05928 0.00047 0.00088 -0.00201 -0.00114 -1.06042 D21 1.04395 0.00046 0.00082 -0.00240 -0.00158 1.04237 D22 -3.13774 0.00046 0.00083 -0.00209 -0.00127 -3.13900 D23 -3.05136 -0.00013 -0.00046 -0.00232 -0.00278 -3.05414 D24 -0.94812 -0.00014 -0.00052 -0.00271 -0.00323 -0.95135 D25 1.15337 -0.00014 -0.00051 -0.00240 -0.00291 1.15046 D26 1.13999 -0.00024 -0.00081 0.00676 0.00594 1.14593 D27 -0.95820 -0.00032 -0.00064 0.00538 0.00473 -0.95347 D28 -3.03735 -0.00028 -0.00071 0.00626 0.00554 -3.03181 D29 -3.11227 0.00047 0.00123 0.00580 0.00704 -3.10523 D30 1.07273 0.00038 0.00140 0.00441 0.00582 1.07855 D31 -1.00642 0.00043 0.00132 0.00530 0.00663 -0.99979 D32 -1.07231 -0.00006 -0.00068 0.00691 0.00622 -1.06609 D33 3.11269 -0.00015 -0.00051 0.00552 0.00501 3.11769 D34 1.03353 -0.00010 -0.00059 0.00641 0.00582 1.03935 D35 -3.13967 0.00002 0.00031 0.00114 0.00145 -3.13822 D36 -1.05678 0.00001 0.00039 0.00069 0.00108 -1.05570 D37 1.03491 0.00004 0.00020 0.00130 0.00151 1.03642 D38 -1.04299 -0.00001 0.00039 0.00141 0.00180 -1.04119 D39 1.03990 -0.00002 0.00046 0.00096 0.00143 1.04133 D40 3.13159 0.00001 0.00028 0.00158 0.00186 3.13345 D41 1.04790 -0.00001 0.00034 0.00158 0.00192 1.04982 D42 3.13079 -0.00003 0.00042 0.00113 0.00155 3.13234 D43 -1.06070 0.00000 0.00023 0.00174 0.00198 -1.05872 D44 3.11971 0.00001 0.00018 0.00176 0.00195 3.12166 D45 -1.06872 0.00000 0.00016 0.00117 0.00133 -1.06738 D46 1.02577 -0.00005 0.00042 -0.00005 0.00038 1.02614 D47 1.00906 0.00002 0.00026 0.00151 0.00177 1.01083 D48 3.10382 0.00001 0.00024 0.00092 0.00115 3.10497 D49 -1.08488 -0.00004 0.00050 -0.00030 0.00020 -1.08469 D50 -1.08834 0.00004 0.00021 0.00115 0.00136 -1.08698 D51 1.00642 0.00002 0.00019 0.00055 0.00075 1.00716 D52 3.10090 -0.00002 0.00046 -0.00066 -0.00021 3.10069 D53 1.18089 -0.00002 -0.00057 -0.00339 -0.00396 1.17693 D54 -1.95203 -0.00001 -0.00064 -0.00271 -0.00335 -1.95537 D55 -2.98951 -0.00005 -0.00060 -0.00399 -0.00459 -2.99410 D56 0.16076 -0.00003 -0.00066 -0.00331 -0.00397 0.15679 D57 -0.89767 0.00005 -0.00077 -0.00260 -0.00337 -0.90104 D58 2.25260 0.00006 -0.00083 -0.00192 -0.00275 2.24984 D59 -3.13067 -0.00002 0.00006 -0.00111 -0.00105 -3.13172 D60 0.01248 0.00001 -0.00005 0.00025 0.00020 0.01268 D61 0.00267 -0.00004 0.00013 -0.00176 -0.00164 0.00104 D62 -3.13737 0.00000 0.00002 -0.00040 -0.00039 -3.13775 D63 3.13185 0.00001 -0.00003 0.00060 0.00058 3.13243 D64 -0.01128 0.00000 0.00001 0.00017 0.00018 -0.01111 D65 -0.00134 0.00002 -0.00009 0.00126 0.00117 -0.00017 D66 3.13871 0.00002 -0.00005 0.00083 0.00078 3.13948 D67 -0.00204 0.00002 -0.00007 0.00096 0.00089 -0.00114 D68 -3.14138 0.00002 -0.00006 0.00079 0.00073 -3.14065 D69 3.13802 -0.00001 0.00004 -0.00038 -0.00034 3.13768 D70 -0.00132 -0.00001 0.00005 -0.00056 -0.00051 -0.00183 D71 -0.00002 0.00001 -0.00003 0.00040 0.00037 0.00035 D72 -3.13980 -0.00001 0.00003 -0.00054 -0.00051 -3.14031 D73 3.13932 0.00001 -0.00004 0.00058 0.00054 3.13986 D74 -0.00046 -0.00001 0.00002 -0.00037 -0.00034 -0.00080 D75 0.00133 -0.00002 0.00007 -0.00089 -0.00082 0.00050 D76 -3.13989 -0.00001 0.00002 -0.00042 -0.00040 -3.14029 D77 3.14110 0.00000 0.00001 0.00005 0.00006 3.14116 D78 -0.00011 0.00001 -0.00004 0.00052 0.00049 0.00037 D79 -0.00062 0.00000 -0.00001 0.00003 0.00003 -0.00059 D80 -3.14069 0.00001 -0.00004 0.00047 0.00042 -3.14027 D81 3.14059 -0.00001 0.00004 -0.00044 -0.00040 3.14020 D82 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.027131 0.001800 NO RMS Displacement 0.007283 0.001200 NO Predicted change in Energy=-4.375615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028647 -0.411521 0.054631 2 6 0 0.051980 0.329298 1.164835 3 6 0 1.168104 0.231248 2.194046 4 1 0 2.130869 0.280138 1.659999 5 6 0 1.114646 -1.099943 2.977840 6 1 0 1.184036 -1.958314 2.299002 7 1 0 1.934772 -1.172229 3.701810 8 1 0 0.170347 -1.198009 3.526740 9 14 0 1.204272 1.755141 3.357538 10 6 0 -0.362136 1.812074 4.422879 11 1 0 -0.357112 2.680950 5.091524 12 1 0 -1.257096 1.888671 3.793821 13 1 0 -0.476108 0.915218 5.042670 14 6 0 1.311847 3.332794 2.312660 15 1 0 1.314030 4.225744 2.948766 16 1 0 2.225644 3.356692 1.707097 17 1 0 0.461596 3.412622 1.624970 18 6 0 2.734470 1.639384 4.470243 19 6 0 4.027399 1.761657 3.924908 20 6 0 5.168943 1.668403 4.721470 21 6 0 5.045108 1.450026 6.095293 22 6 0 3.776249 1.326064 6.661785 23 6 0 2.638871 1.419786 5.856318 24 1 0 1.660649 1.321110 6.321204 25 1 0 3.670881 1.157143 7.730725 26 1 0 5.932330 1.377996 6.719309 27 1 0 6.154146 1.767765 4.272304 28 1 0 4.151069 1.935907 2.857275 29 6 0 -1.156060 -0.368751 -0.937443 30 1 0 -0.801129 -0.081254 -1.936802 31 1 0 -1.629330 -1.354402 -1.046106 32 1 0 -1.929754 0.345562 -0.635019 33 1 0 0.785869 -1.101727 -0.178016 34 1 0 -0.786880 0.995387 1.383135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337111 0.000000 3 C 2.534257 1.521388 0.000000 4 H 2.778328 2.137612 1.102050 0.000000 5 C 3.213439 2.541451 1.545723 2.161952 0.000000 6 H 2.983348 2.793037 2.192134 2.513063 1.096557 7 H 4.211366 3.497962 2.197927 2.513328 1.096342 8 H 3.565627 2.815186 2.194166 3.084362 1.096636 9 Si 4.138080 2.858103 1.917621 2.432253 2.881615 10 C 4.912961 3.603466 3.131827 4.024352 3.570556 11 H 5.919591 4.595271 4.089340 4.871274 4.574810 12 H 4.558675 3.325191 3.344836 4.314960 3.901641 13 H 5.180829 3.957245 3.359451 4.317653 3.294677 14 C 4.573348 3.453369 3.107140 3.227301 4.486703 15 H 5.628768 4.467379 4.067788 4.230361 5.329497 16 H 4.691684 3.766162 3.335253 3.078374 4.765574 17 H 4.162977 3.144264 3.308193 3.549670 4.756046 18 C 5.598094 4.453965 3.101197 3.179521 3.514969 19 C 6.012758 5.047140 3.676086 3.304776 4.191637 20 C 7.288375 6.373867 4.945706 4.530981 5.209732 21 C 8.105426 7.106108 5.633499 5.434451 5.627555 22 C 7.819905 6.714178 5.287886 5.368343 5.151805 23 C 6.642959 5.467283 4.121652 4.377894 4.118000 24 H 6.717564 5.491780 4.296956 4.799121 4.163856 25 H 8.664273 7.542724 6.146218 6.324121 5.849675 26 H 9.118857 8.156621 6.670149 6.422852 6.583985 27 H 7.795189 6.997284 5.616107 5.022343 5.941039 28 H 5.552950 4.716787 3.499116 2.873369 4.295437 29 C 1.502365 2.523134 3.945625 4.239299 4.584777 30 H 2.161391 3.242915 4.586876 4.654480 5.372301 31 H 2.159359 3.248062 4.564921 4.912618 4.877119 32 H 2.159398 2.677126 4.196832 4.664766 4.940709 33 H 1.092678 2.095155 2.747654 2.663996 3.172936 34 H 2.078276 1.093167 2.250210 3.016868 3.247967 6 7 8 9 10 6 H 0.000000 7 H 1.774657 0.000000 8 H 1.764361 1.773277 0.000000 9 Si 3.861432 3.036717 3.133484 0.000000 10 C 4.595360 3.834292 3.185468 1.895212 0.000000 11 H 5.629928 4.693722 4.215814 2.510329 1.096383 12 H 4.795092 4.423302 3.411234 2.503299 1.096601 13 H 4.305924 3.459434 2.679865 2.523652 1.096122 14 C 5.292669 4.755313 4.827544 1.895344 3.093191 15 H 6.219459 5.485482 5.573075 2.506596 3.287604 16 H 5.448357 4.957279 5.317955 2.516371 4.056836 17 H 5.461062 5.244461 4.995945 2.510101 3.326948 18 C 4.479014 3.022445 3.939001 1.895525 3.101779 19 C 4.956457 3.610616 4.878013 2.879583 4.417979 20 C 5.907700 4.423659 5.884698 4.193620 5.540996 21 C 6.398162 4.720081 6.113334 4.726565 5.671537 22 C 6.044881 4.288817 5.403886 4.209182 4.730236 23 C 5.116893 3.443283 4.286420 2.900764 3.348832 24 H 5.211515 3.626721 4.046726 3.029848 2.817152 25 H 6.737514 4.967112 5.956003 5.056335 5.256996 26 H 7.294956 5.620446 7.073101 5.813628 6.714337 27 H 6.517636 5.174180 6.719936 5.033707 6.518172 28 H 4.927465 3.909695 5.110358 2.994419 4.778647 29 C 4.298527 5.632183 4.730322 5.341249 5.841178 30 H 5.040463 6.361551 5.660494 5.951808 6.650033 31 H 4.412424 5.939589 4.916728 6.090208 6.445320 32 H 4.859219 6.003860 4.910526 5.267784 5.494580 33 H 2.651018 4.046974 3.756775 4.564745 5.565644 34 H 3.667107 4.181173 3.212835 2.905199 3.176071 11 12 13 14 15 11 H 0.000000 12 H 1.766836 0.000000 13 H 1.770411 1.765553 0.000000 14 C 3.306420 3.298301 4.061331 0.000000 15 H 3.125783 3.575851 4.306810 1.096356 0.000000 16 H 4.310638 4.317288 4.938250 1.096495 1.768625 17 H 3.636293 3.159152 4.335550 1.096457 1.772074 18 C 3.320953 4.056142 3.340644 3.089766 3.319909 19 C 4.629258 5.287646 4.716718 3.527327 3.793014 20 C 5.630229 6.496386 5.704127 4.842494 4.954072 21 C 5.630871 6.723611 5.646048 5.638294 5.614819 22 C 4.624511 5.820335 4.568683 5.386569 5.315748 23 C 3.339364 4.433091 3.258789 4.240059 4.252348 24 H 2.726287 3.901670 2.522921 4.498551 4.464346 25 H 5.050950 6.349748 4.947897 6.297136 6.151276 26 H 6.626044 7.778632 6.640284 6.677473 6.607221 27 H 6.625821 7.427655 6.729084 5.453198 5.587498 28 H 5.086320 5.488860 5.218096 3.210775 3.646987 29 C 6.803487 5.243188 6.154077 5.509553 6.504871 30 H 7.564674 6.076887 7.057735 5.846222 6.847839 31 H 7.454737 5.837891 6.599567 6.473147 7.467288 32 H 6.381264 4.737962 5.888442 5.302862 6.198505 33 H 6.586585 5.375098 5.737266 5.113227 6.199812 34 H 4.096093 2.613517 3.673582 3.275995 4.159354 16 17 18 19 20 16 H 0.000000 17 H 1.766844 0.000000 18 C 3.292875 4.050420 0.000000 19 C 3.272483 4.553060 1.408548 0.000000 20 C 4.538698 5.898282 2.447574 1.395109 0.000000 21 C 5.553469 6.696578 2.831200 2.417316 1.396572 22 C 5.574653 6.380451 2.446698 2.782681 2.412803 23 C 4.597651 5.159091 1.406615 2.403171 2.784054 24 H 5.074721 5.278898 2.163434 3.396737 3.871419 25 H 6.573494 7.257199 3.426393 3.869986 3.400176 26 H 6.540415 7.747317 3.918282 3.403621 2.158346 27 H 4.953595 6.489920 3.427805 2.154941 1.087312 28 H 2.654958 4.160706 2.167105 1.088805 2.140759 29 C 5.684051 4.845777 6.957865 7.419524 8.728056 30 H 5.853104 5.146636 7.517398 7.814771 9.112390 31 H 6.680970 5.850738 7.644319 8.149809 9.413756 32 H 5.640899 4.498106 7.035102 7.634522 8.990739 33 H 5.050159 4.871885 5.737338 5.961583 7.133718 34 H 3.841355 2.731337 4.727036 5.497733 6.860704 21 22 23 24 25 21 C 0.000000 22 C 1.395092 0.000000 23 C 2.418264 1.396850 0.000000 24 H 3.394438 2.142844 1.087554 0.000000 25 H 2.156135 1.087323 2.155790 2.460623 0.000000 26 H 1.087082 2.157474 3.404905 4.290569 2.487146 27 H 2.157363 3.399870 3.871350 4.958730 4.301180 28 H 3.394134 3.871265 3.398144 4.310333 4.958586 29 C 9.551010 9.216742 7.984707 7.967273 10.038170 30 H 10.051758 9.842186 8.649822 8.730500 10.723506 31 H 10.169194 9.788604 8.576544 8.500563 10.556176 32 H 9.755287 9.314676 8.010227 7.888709 10.100072 33 H 8.000435 7.849804 6.797413 6.991083 8.716305 34 H 7.511538 6.985387 5.650243 5.520962 7.758202 26 27 28 29 30 26 H 0.000000 27 H 2.487762 0.000000 28 H 4.289460 2.458230 0.000000 29 C 10.579331 9.227419 6.919317 0.000000 30 H 11.063324 9.505141 7.181669 1.098794 0.000000 31 H 11.177941 9.930554 7.712038 1.098772 1.760728 32 H 10.815009 9.563154 7.190391 1.095585 1.774994 33 H 8.955902 7.540406 5.455711 2.210220 2.579390 34 H 8.588884 7.557890 5.238416 2.717029 3.490177 31 32 33 34 31 H 0.000000 32 H 1.774577 0.000000 33 H 2.578878 3.110965 0.000000 34 H 3.483165 2.408605 3.051003 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1856410 0.2924306 0.2837267 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.4560473547 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000634 -0.000380 0.000540 Rot= 1.000000 -0.000111 -0.000118 -0.000251 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938123179 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001684998 0.002169876 -0.001567556 2 6 -0.002456247 -0.004109663 0.002250825 3 6 0.000798637 0.005143915 -0.000377732 4 1 0.000004709 -0.003211155 -0.000325023 5 6 -0.000047869 0.000022272 -0.000016999 6 1 0.000020291 -0.000012900 0.000009133 7 1 -0.000004514 -0.000003870 0.000000127 8 1 -0.000002242 0.000006730 0.000006799 9 14 0.000003301 -0.000017354 -0.000004248 10 6 -0.000013795 -0.000084565 -0.000020716 11 1 0.000001407 0.000015268 0.000012179 12 1 0.000002731 0.000013933 0.000002382 13 1 0.000024793 0.000022278 0.000007803 14 6 -0.000008952 0.000012792 0.000003584 15 1 0.000015539 -0.000004619 -0.000011927 16 1 0.000007916 -0.000016179 0.000001902 17 1 0.000018633 -0.000011940 -0.000006199 18 6 0.000007942 -0.000001482 -0.000018058 19 6 -0.000010534 0.000012282 0.000017802 20 6 0.000010163 0.000000801 0.000009421 21 6 0.000003436 -0.000006550 -0.000008461 22 6 -0.000008357 0.000005690 -0.000007649 23 6 -0.000003917 0.000014310 0.000024401 24 1 0.000003959 -0.000003116 -0.000003498 25 1 -0.000001498 0.000000409 -0.000000205 26 1 -0.000000760 0.000002075 0.000001489 27 1 -0.000001804 -0.000003902 -0.000003585 28 1 0.000002716 -0.000005107 -0.000001443 29 6 -0.000026932 0.000028730 -0.000013663 30 1 -0.000005860 -0.000002628 0.000000139 31 1 0.000003762 0.000008388 0.000008968 32 1 0.000000421 0.000002037 0.000013264 33 1 -0.000016984 -0.000006960 0.000030342 34 1 -0.000005090 0.000020203 -0.000013598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143915 RMS 0.000861330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002549429 RMS 0.000306504 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.90D-06 DEPred=-4.38D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 8.9986D-01 1.0036D-01 Trust test= 1.12D+00 RLast= 3.35D-02 DXMaxT set to 5.35D-01 ITU= 1 1 0 Eigenvalues --- 0.00086 0.00100 0.00175 0.00242 0.00247 Eigenvalues --- 0.00292 0.00856 0.01421 0.01888 0.01997 Eigenvalues --- 0.02089 0.02124 0.02138 0.02147 0.02153 Eigenvalues --- 0.02256 0.02424 0.02757 0.02927 0.03055 Eigenvalues --- 0.03471 0.03615 0.04540 0.04806 0.05369 Eigenvalues --- 0.05419 0.05456 0.05482 0.05688 0.05817 Eigenvalues --- 0.07154 0.07170 0.09513 0.10943 0.12818 Eigenvalues --- 0.13325 0.14070 0.14342 0.14883 0.15324 Eigenvalues --- 0.15964 0.15991 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16017 0.16023 0.16075 0.16156 Eigenvalues --- 0.16271 0.16453 0.16868 0.17049 0.17368 Eigenvalues --- 0.17795 0.19066 0.19791 0.19878 0.19972 Eigenvalues --- 0.20945 0.21999 0.22003 0.23441 0.23885 Eigenvalues --- 0.28135 0.31727 0.33380 0.33841 0.33860 Eigenvalues --- 0.33900 0.33942 0.34018 0.34036 0.34095 Eigenvalues --- 0.34117 0.34127 0.34141 0.34301 0.34416 Eigenvalues --- 0.34521 0.34786 0.34945 0.35116 0.35125 Eigenvalues --- 0.35128 0.35154 0.35599 0.41362 0.41437 Eigenvalues --- 0.44699 0.45551 0.46239 0.46350 0.58937 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.91193954D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13460 -0.13460 Iteration 1 RMS(Cart)= 0.00144050 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52677 -0.00005 0.00003 -0.00010 -0.00007 2.52670 R2 2.83906 0.00002 -0.00001 0.00007 0.00006 2.83912 R3 2.06486 -0.00001 0.00000 -0.00005 -0.00005 2.06481 R4 2.87501 0.00000 -0.00002 0.00007 0.00005 2.87506 R5 2.06579 0.00001 0.00001 0.00002 0.00003 2.06582 R6 2.08257 0.00002 0.00002 0.00004 0.00006 2.08263 R7 2.92099 -0.00001 -0.00003 -0.00006 -0.00009 2.92090 R8 3.62378 -0.00004 0.00005 -0.00027 -0.00021 3.62357 R9 2.07219 0.00001 0.00000 0.00002 0.00002 2.07222 R10 2.07179 0.00000 0.00001 0.00000 0.00001 2.07179 R11 2.07234 0.00000 0.00001 0.00000 0.00001 2.07235 R12 3.58143 -0.00001 -0.00002 -0.00003 -0.00005 3.58138 R13 3.58168 -0.00001 -0.00003 -0.00004 -0.00007 3.58161 R14 3.58202 0.00001 0.00001 0.00002 0.00003 3.58205 R15 2.07186 0.00002 0.00001 0.00006 0.00007 2.07193 R16 2.07228 0.00000 0.00000 -0.00001 -0.00002 2.07226 R17 2.07137 -0.00001 -0.00001 -0.00005 -0.00006 2.07131 R18 2.07181 -0.00001 -0.00002 -0.00002 -0.00004 2.07177 R19 2.07208 0.00000 0.00002 0.00002 0.00004 2.07211 R20 2.07200 -0.00001 -0.00001 -0.00004 -0.00005 2.07196 R21 2.66177 -0.00001 0.00001 -0.00001 0.00000 2.66177 R22 2.65812 0.00001 0.00000 0.00002 0.00001 2.65813 R23 2.63637 0.00000 -0.00001 0.00001 0.00000 2.63637 R24 2.05754 0.00000 0.00000 0.00001 0.00000 2.05755 R25 2.63914 -0.00001 0.00001 -0.00002 -0.00001 2.63913 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63634 0.00000 -0.00001 0.00001 0.00000 2.63634 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 -0.00001 0.00001 -0.00001 -0.00001 2.63966 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05518 0.00000 -0.00001 -0.00001 -0.00002 2.05516 R32 2.07642 0.00000 0.00000 -0.00001 -0.00002 2.07640 R33 2.07638 -0.00001 0.00000 -0.00002 -0.00001 2.07636 R34 2.07036 0.00000 0.00001 0.00000 0.00001 2.07037 A1 2.18678 -0.00009 -0.00001 -0.00044 -0.00045 2.18632 A2 2.07351 0.00003 0.00001 0.00014 0.00016 2.07366 A3 2.02281 0.00006 0.00000 0.00031 0.00031 2.02312 A4 2.17757 0.00011 0.00013 0.00025 0.00037 2.17794 A5 2.04556 0.00004 0.00003 -0.00028 -0.00025 2.04531 A6 2.05684 -0.00006 -0.00005 0.00006 0.00001 2.05685 A7 1.88622 0.00001 -0.00008 -0.00004 -0.00012 1.88610 A8 1.95321 -0.00031 -0.00001 -0.00020 -0.00021 1.95301 A9 1.95312 0.00035 0.00009 0.00015 0.00024 1.95336 A10 1.89035 -0.00084 -0.00021 0.00031 0.00010 1.89046 A11 1.81552 0.00087 0.00034 -0.00013 0.00021 1.81573 A12 1.95776 -0.00005 -0.00012 -0.00008 -0.00020 1.95756 A13 1.93697 0.00002 0.00010 0.00010 0.00020 1.93717 A14 1.94524 0.00000 0.00008 -0.00006 0.00003 1.94527 A15 1.93971 -0.00001 0.00002 -0.00005 -0.00004 1.93967 A16 1.88583 -0.00002 -0.00014 -0.00005 -0.00019 1.88564 A17 1.86957 0.00000 -0.00004 0.00013 0.00009 1.86966 A18 1.88359 0.00000 -0.00002 -0.00008 -0.00010 1.88350 A19 1.92767 -0.00003 -0.00006 -0.00026 -0.00031 1.92735 A20 1.90505 -0.00004 -0.00002 -0.00024 -0.00027 1.90478 A21 1.89955 0.00005 -0.00002 0.00034 0.00032 1.89987 A22 1.90900 0.00007 0.00017 0.00058 0.00075 1.90975 A23 1.91673 -0.00003 -0.00001 -0.00014 -0.00014 1.91659 A24 1.90565 -0.00002 -0.00007 -0.00028 -0.00035 1.90529 A25 1.94211 0.00000 -0.00002 -0.00007 -0.00009 1.94202 A26 1.93282 0.00001 -0.00001 0.00016 0.00014 1.93297 A27 1.95973 -0.00002 0.00001 -0.00013 -0.00012 1.95962 A28 1.87363 0.00000 -0.00002 -0.00005 -0.00007 1.87357 A29 1.87975 0.00000 0.00000 -0.00011 -0.00011 1.87964 A30 1.87198 0.00002 0.00005 0.00020 0.00025 1.87223 A31 1.93715 0.00002 0.00009 0.00018 0.00027 1.93742 A32 1.94970 -0.00003 -0.00020 -0.00043 -0.00063 1.94907 A33 1.94159 0.00000 0.00010 0.00019 0.00029 1.94188 A34 1.87656 0.00000 -0.00001 -0.00007 -0.00008 1.87648 A35 1.88194 0.00001 0.00007 0.00015 0.00022 1.88216 A36 1.87369 0.00001 -0.00005 -0.00002 -0.00007 1.87362 A37 2.10416 0.00002 -0.00001 0.00003 0.00002 2.10418 A38 2.13307 -0.00001 0.00001 0.00000 0.00001 2.13308 A39 2.04592 -0.00001 0.00000 -0.00003 -0.00003 2.04589 A40 2.12260 0.00001 0.00000 0.00003 0.00003 2.12263 A41 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A42 2.06874 -0.00001 0.00000 -0.00004 -0.00004 2.06870 A43 2.09389 0.00000 0.00000 -0.00001 -0.00001 2.09388 A44 2.09374 0.00000 0.00000 -0.00002 -0.00002 2.09372 A45 2.09555 0.00001 0.00000 0.00003 0.00003 2.09558 A46 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08746 A47 2.09748 0.00000 -0.00001 0.00001 0.00000 2.09748 A48 2.09824 0.00000 0.00001 0.00000 0.00001 2.09825 A49 2.09493 0.00000 0.00000 0.00002 0.00002 2.09495 A50 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A51 2.09255 0.00000 0.00000 -0.00002 -0.00003 2.09252 A52 2.12157 0.00000 0.00001 -0.00001 0.00000 2.12157 A53 2.09038 0.00000 -0.00001 0.00001 0.00000 2.09038 A54 2.07124 0.00000 0.00000 -0.00001 0.00000 2.07124 A55 1.94511 0.00001 0.00001 0.00012 0.00013 1.94524 A56 1.94228 -0.00001 0.00002 -0.00006 -0.00004 1.94224 A57 1.94575 -0.00002 0.00000 -0.00013 -0.00014 1.94561 A58 1.85865 0.00000 0.00000 0.00003 0.00004 1.85869 A59 1.88450 0.00000 -0.00001 0.00007 0.00006 1.88456 A60 1.88388 0.00000 -0.00003 -0.00002 -0.00005 1.88383 D1 3.09045 0.00066 0.00069 0.00022 0.00092 3.09137 D2 0.03701 -0.00064 -0.00071 -0.00015 -0.00085 0.03616 D3 -0.06625 0.00067 0.00096 0.00070 0.00166 -0.06459 D4 -3.11969 -0.00064 -0.00044 0.00032 -0.00011 -3.11980 D5 2.09383 0.00000 0.00008 0.00068 0.00075 2.09458 D6 -2.11747 0.00001 0.00010 0.00076 0.00086 -2.11661 D7 -0.01319 0.00000 0.00008 0.00060 0.00068 -0.01251 D8 -1.03305 -0.00001 -0.00018 0.00022 0.00003 -1.03301 D9 1.03884 0.00000 -0.00016 0.00030 0.00014 1.03898 D10 -3.14007 -0.00001 -0.00018 0.00014 -0.00004 -3.14011 D11 0.87266 -0.00255 0.00000 0.00000 0.00000 0.87266 D12 -1.20727 -0.00134 0.00031 -0.00025 0.00007 -1.20720 D13 2.86143 -0.00131 0.00041 -0.00010 0.00031 2.86174 D14 -2.35761 -0.00123 0.00141 0.00036 0.00177 -2.35583 D15 1.84565 -0.00002 0.00173 0.00011 0.00184 1.84749 D16 -0.36883 0.00001 0.00183 0.00026 0.00208 -0.36675 D17 1.01707 -0.00029 -0.00039 0.00180 0.00141 1.01849 D18 3.11986 -0.00030 -0.00045 0.00178 0.00133 3.12119 D19 -1.06151 -0.00030 -0.00041 0.00160 0.00120 -1.06031 D20 -1.06042 0.00042 -0.00015 0.00177 0.00161 -1.05881 D21 1.04237 0.00042 -0.00021 0.00174 0.00153 1.04390 D22 -3.13900 0.00041 -0.00017 0.00157 0.00139 -3.13761 D23 -3.05414 -0.00010 -0.00037 0.00178 0.00141 -3.05274 D24 -0.95135 -0.00011 -0.00043 0.00175 0.00132 -0.95003 D25 1.15046 -0.00012 -0.00039 0.00158 0.00119 1.15165 D26 1.14593 -0.00026 0.00080 -0.00053 0.00027 1.14620 D27 -0.95347 -0.00030 0.00064 -0.00093 -0.00029 -0.95376 D28 -3.03181 -0.00028 0.00075 -0.00064 0.00010 -3.03171 D29 -3.10523 0.00041 0.00095 -0.00058 0.00037 -3.10487 D30 1.07855 0.00037 0.00078 -0.00098 -0.00019 1.07836 D31 -0.99979 0.00039 0.00089 -0.00069 0.00020 -0.99959 D32 -1.06609 -0.00009 0.00084 -0.00032 0.00051 -1.06557 D33 3.11769 -0.00013 0.00067 -0.00072 -0.00004 3.11765 D34 1.03935 -0.00011 0.00078 -0.00043 0.00035 1.03970 D35 -3.13822 0.00001 0.00019 0.00148 0.00168 -3.13655 D36 -1.05570 0.00001 0.00015 0.00148 0.00163 -1.05407 D37 1.03642 0.00003 0.00020 0.00176 0.00196 1.03838 D38 -1.04119 -0.00001 0.00024 0.00138 0.00163 -1.03957 D39 1.04133 -0.00001 0.00019 0.00138 0.00158 1.04291 D40 3.13345 0.00001 0.00025 0.00167 0.00191 3.13536 D41 1.04982 -0.00001 0.00026 0.00131 0.00157 1.05138 D42 3.13234 -0.00001 0.00021 0.00131 0.00152 3.13386 D43 -1.05872 0.00000 0.00027 0.00159 0.00185 -1.05687 D44 3.12166 -0.00001 0.00026 -0.00021 0.00005 3.12171 D45 -1.06738 -0.00001 0.00018 -0.00047 -0.00029 -1.06767 D46 1.02614 -0.00003 0.00005 -0.00066 -0.00061 1.02554 D47 1.01083 0.00001 0.00024 -0.00010 0.00014 1.01097 D48 3.10497 0.00000 0.00016 -0.00035 -0.00020 3.10477 D49 -1.08469 -0.00001 0.00003 -0.00054 -0.00052 -1.08520 D50 -1.08698 0.00002 0.00018 -0.00011 0.00008 -1.08690 D51 1.00716 0.00001 0.00010 -0.00036 -0.00026 1.00690 D52 3.10069 0.00000 -0.00003 -0.00055 -0.00058 3.10011 D53 1.17693 0.00000 -0.00053 -0.00064 -0.00117 1.17576 D54 -1.95537 -0.00001 -0.00045 -0.00118 -0.00163 -1.95700 D55 -2.99410 -0.00002 -0.00062 -0.00082 -0.00144 -2.99554 D56 0.15679 -0.00003 -0.00053 -0.00136 -0.00190 0.15489 D57 -0.90104 0.00003 -0.00045 -0.00038 -0.00083 -0.90187 D58 2.24984 0.00002 -0.00037 -0.00092 -0.00129 2.24856 D59 -3.13172 0.00000 -0.00014 -0.00009 -0.00023 -3.13195 D60 0.01268 -0.00001 0.00003 -0.00046 -0.00043 0.01225 D61 0.00104 0.00000 -0.00022 0.00043 0.00021 0.00124 D62 -3.13775 0.00000 -0.00005 0.00006 0.00000 -3.13775 D63 3.13243 0.00000 0.00008 0.00021 0.00029 3.13271 D64 -0.01111 0.00001 0.00002 0.00039 0.00042 -0.01069 D65 -0.00017 0.00000 0.00016 -0.00032 -0.00016 -0.00033 D66 3.13948 0.00000 0.00010 -0.00013 -0.00003 3.13946 D67 -0.00114 0.00000 0.00012 -0.00023 -0.00011 -0.00125 D68 -3.14065 0.00000 0.00010 -0.00026 -0.00017 -3.14082 D69 3.13768 0.00000 -0.00005 0.00014 0.00009 3.13777 D70 -0.00183 0.00000 -0.00007 0.00010 0.00004 -0.00179 D71 0.00035 0.00000 0.00005 -0.00010 -0.00005 0.00030 D72 -3.14031 0.00000 -0.00007 0.00010 0.00003 -3.14028 D73 3.13986 0.00000 0.00007 -0.00007 0.00001 3.13986 D74 -0.00080 0.00000 -0.00005 0.00014 0.00009 -0.00072 D75 0.00050 0.00000 -0.00011 0.00021 0.00010 0.00060 D76 -3.14029 0.00000 -0.00005 0.00007 0.00002 -3.14027 D77 3.14116 0.00000 0.00001 0.00001 0.00002 3.14118 D78 0.00037 0.00000 0.00007 -0.00013 -0.00006 0.00031 D79 -0.00059 0.00000 0.00000 0.00000 0.00001 -0.00059 D80 -3.14027 0.00000 0.00006 -0.00018 -0.00012 -3.14039 D81 3.14020 0.00000 -0.00005 0.00014 0.00009 3.14029 D82 0.00053 0.00000 0.00000 -0.00004 -0.00004 0.00048 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007165 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-3.228952D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028963 -0.411627 0.054263 2 6 0 0.052016 0.329000 1.164523 3 6 0 1.168157 0.231079 2.193768 4 1 0 2.130888 0.280028 1.659603 5 6 0 1.114596 -1.100167 2.977365 6 1 0 1.185467 -1.958584 2.298717 7 1 0 1.933860 -1.172004 3.702361 8 1 0 0.169715 -1.198797 3.525176 9 14 0 1.204207 1.754503 3.357691 10 6 0 -0.362078 1.810111 4.423233 11 1 0 -0.358121 2.679656 5.091075 12 1 0 -1.257335 1.884880 3.794394 13 1 0 -0.474368 0.913758 5.044006 14 6 0 1.312001 3.332182 2.312941 15 1 0 1.314207 4.225246 2.948848 16 1 0 2.226228 3.355595 1.707973 17 1 0 0.462305 3.412060 1.624611 18 6 0 2.734463 1.639210 4.470387 19 6 0 4.027396 1.760706 3.924895 20 6 0 5.168973 1.668043 4.721478 21 6 0 5.045164 1.451180 6.095540 22 6 0 3.776301 1.328198 6.662233 23 6 0 2.638897 1.421261 5.856732 24 1 0 1.660694 1.323256 6.321775 25 1 0 3.670931 1.160474 7.731361 26 1 0 5.932402 1.379640 6.719590 27 1 0 6.154160 1.766634 4.272109 28 1 0 4.151080 1.933685 2.857054 29 6 0 -1.156412 -0.367304 -0.937748 30 1 0 -0.801239 -0.080647 -1.937251 31 1 0 -1.631313 -1.352206 -1.046011 32 1 0 -1.928896 0.348311 -0.635283 33 1 0 0.784579 -1.103064 -0.178003 34 1 0 -0.786089 0.996333 1.382008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337072 0.000000 3 C 2.534491 1.521415 0.000000 4 H 2.778572 2.137571 1.102080 0.000000 5 C 3.213462 2.541257 1.545675 2.162010 0.000000 6 H 2.984207 2.793590 2.192245 2.512702 1.096569 7 H 4.211824 3.497852 2.197907 2.513977 1.096346 8 H 3.564596 2.814374 2.194101 3.084395 1.096643 9 Si 4.138292 2.858250 1.917508 2.432348 2.881289 10 C 4.912737 3.603381 3.131370 4.024138 3.569429 11 H 5.918939 4.594736 4.088941 4.871179 4.574246 12 H 4.557567 3.324362 3.343662 4.314272 3.899244 13 H 5.181945 3.958460 3.359731 4.317773 3.294193 14 C 4.573392 3.453336 3.106724 3.226929 4.486218 15 H 5.628794 4.467402 4.067536 4.230114 5.329230 16 H 4.691759 3.766008 3.334383 3.077424 4.764546 17 H 4.162681 3.144086 3.307689 3.548946 4.755589 18 C 5.598625 4.454313 3.101474 3.179966 3.515291 19 C 6.012892 5.047086 3.675842 3.304648 4.191279 20 C 7.288790 6.374026 4.945777 4.531183 5.209884 21 C 8.106407 7.106739 5.634151 5.435268 5.628655 22 C 7.821271 6.715170 5.288976 5.369577 5.153629 23 C 6.644215 5.468254 4.122731 4.379084 4.119691 24 H 6.719111 5.493053 4.298358 4.800547 4.166087 25 H 8.665942 7.543955 6.147568 6.325597 5.851994 26 H 9.119928 8.157300 6.670854 6.423716 6.585207 27 H 7.795259 6.997146 5.615840 5.022142 5.940718 28 H 5.552377 4.716143 3.498092 2.872220 4.294063 29 C 1.502395 2.522832 3.945640 4.239294 4.585049 30 H 2.161501 3.242971 4.587048 4.654548 5.372457 31 H 2.159356 3.247539 4.565083 4.913114 4.877610 32 H 2.159335 2.676507 4.196309 4.664013 4.940866 33 H 1.092650 2.095192 2.748157 2.665012 3.172580 34 H 2.078098 1.093184 2.250254 3.016439 3.248550 6 7 8 9 10 6 H 0.000000 7 H 1.774547 0.000000 8 H 1.764435 1.773223 0.000000 9 Si 3.861191 3.035726 3.133722 0.000000 10 C 4.594728 3.831970 3.184783 1.895184 0.000000 11 H 5.629671 4.692226 4.215809 2.510258 1.096419 12 H 4.793386 4.420038 3.408521 2.503378 1.096592 13 H 4.306044 3.456873 2.680406 2.523515 1.096092 14 C 5.292298 4.754460 4.827433 1.895308 3.093957 15 H 6.219244 5.484711 5.573353 2.506755 3.288863 16 H 5.447261 4.956028 5.317327 2.515868 4.057152 17 H 5.460879 5.243678 4.995775 2.510275 3.328383 18 C 4.478801 3.022209 3.940259 1.895538 3.101612 19 C 4.955213 3.610153 4.878539 2.879610 4.417948 20 C 5.906819 4.423847 5.885788 4.193656 5.540908 21 C 6.398407 4.721081 6.115485 4.726602 5.671306 22 C 6.046125 4.290272 5.406875 4.209204 4.729856 23 C 5.118132 3.444330 4.289256 2.900791 3.348429 24 H 5.213569 3.627984 4.050276 3.029875 2.816575 25 H 6.739413 4.968975 5.959587 5.056341 5.256511 26 H 7.295289 5.621645 7.075393 5.813666 6.714093 27 H 6.516090 5.174083 6.720512 5.033720 6.518135 28 H 4.925074 3.908441 5.109805 2.994462 4.778785 29 C 4.300148 5.632756 4.729449 5.340917 5.840567 30 H 5.041535 6.362158 5.659605 5.951975 6.650082 31 H 4.414651 5.940535 4.915585 6.089697 6.443899 32 H 4.861006 6.003948 4.909901 5.266646 5.493665 33 H 2.650805 4.047570 3.755098 4.565404 5.565320 34 H 3.668640 4.181368 3.213305 2.905069 3.176645 11 12 13 14 15 11 H 0.000000 12 H 1.766815 0.000000 13 H 1.770346 1.765685 0.000000 14 C 3.306528 3.300133 4.061847 0.000000 15 H 3.126446 3.578421 4.307510 1.096333 0.000000 16 H 4.310584 4.318723 4.938107 1.096515 1.768572 17 H 3.636741 3.161867 4.337180 1.096432 1.772178 18 C 3.321424 4.056078 3.339449 3.089357 3.319607 19 C 4.630034 5.287801 4.715466 3.527223 3.793154 20 C 5.631051 6.496456 5.702655 4.842173 4.953859 21 C 5.631483 6.723456 5.644447 5.637617 5.614014 22 C 4.624762 5.819956 4.567123 5.385635 5.314510 23 C 3.339447 4.432697 3.257377 4.239189 4.251226 24 H 2.725813 3.901021 2.521681 4.497568 4.462985 25 H 5.050970 6.349196 4.946338 6.296042 6.149748 26 H 6.626673 7.778455 6.638625 6.676757 6.606337 27 H 6.626774 7.427817 6.727601 5.453053 5.587570 28 H 5.087260 5.489257 5.217067 3.211265 3.647948 29 C 6.802054 5.241726 6.155297 5.508742 6.503930 30 H 7.563927 6.076437 7.059294 5.846137 6.847613 31 H 7.452566 5.835075 6.600107 6.472182 7.466121 32 H 6.379159 4.736462 5.889796 5.300842 6.196317 33 H 6.586191 5.373748 5.737760 5.114136 6.200693 34 H 4.095596 2.613656 3.676169 3.274876 4.158379 16 17 18 19 20 16 H 0.000000 17 H 1.766794 0.000000 18 C 3.291688 4.050203 0.000000 19 C 3.271486 4.552818 1.408546 0.000000 20 C 4.537487 5.897873 2.447594 1.395109 0.000000 21 C 5.551931 6.696033 2.831222 2.417304 1.396569 22 C 5.572949 6.379866 2.446700 2.782649 2.412791 23 C 4.596101 5.158651 1.406622 2.403154 2.784059 24 H 5.073204 5.278502 2.163433 3.396716 3.871415 25 H 6.571676 7.256537 3.426385 3.869953 3.400170 26 H 6.538840 7.746709 3.918304 3.403613 2.158345 27 H 4.952600 6.489522 3.427810 2.154929 1.087311 28 H 2.654670 4.160718 2.167110 1.088808 2.140735 29 C 5.683491 4.844535 6.957940 7.419272 8.728114 30 H 5.853288 5.146106 7.517774 7.814797 9.112630 31 H 6.680452 5.849246 7.644554 8.149915 9.414335 32 H 5.639119 4.495722 7.034288 7.633315 8.989790 33 H 5.051227 4.872332 5.738435 5.962450 7.134904 34 H 3.840107 2.730033 4.727120 5.497288 6.860468 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418273 1.396847 0.000000 24 H 3.394435 2.142832 1.087544 0.000000 25 H 2.156140 1.087322 2.155769 2.460587 0.000000 26 H 1.087082 2.157477 3.404913 4.290563 2.487160 27 H 2.157378 3.399872 3.871354 4.958725 4.301195 28 H 3.394110 3.871235 3.398138 4.310329 4.958555 29 C 9.551626 9.217706 7.985505 7.968359 10.039463 30 H 10.052495 9.843264 8.650805 8.731756 10.724867 31 H 10.170352 9.789988 8.577567 8.501745 10.557917 32 H 9.754886 9.314676 8.010132 7.889000 10.100417 33 H 8.002130 7.851768 6.799172 6.992976 8.718525 34 H 7.511843 6.986152 5.651039 5.522221 7.759270 26 27 28 29 30 26 H 0.000000 27 H 2.487790 0.000000 28 H 4.289435 2.458174 0.000000 29 C 10.580072 9.227176 6.918421 0.000000 30 H 11.064143 9.505061 7.181112 1.098784 0.000000 31 H 11.179325 9.930919 7.711489 1.098765 1.760737 32 H 10.814703 9.561901 7.188598 1.095592 1.775032 33 H 8.957716 7.541291 5.455891 2.210430 2.579750 34 H 8.589227 7.557322 5.237368 2.716231 3.489641 31 32 33 34 31 H 0.000000 32 H 1.774546 0.000000 33 H 2.579156 3.111036 0.000000 34 H 3.482142 2.407364 3.050917 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861179 0.2923951 0.2836979 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.4608530527 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000063 -0.000132 0.000028 Rot= 1.000000 -0.000009 -0.000003 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938123553 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001629576 0.002130509 -0.001541731 2 6 -0.002405341 -0.003947739 0.002236496 3 6 0.000789222 0.005053309 -0.000412970 4 1 -0.000004771 -0.003209946 -0.000302768 5 6 -0.000017959 -0.000015020 0.000018274 6 1 0.000001871 -0.000003056 0.000005201 7 1 0.000004907 -0.000007913 -0.000000407 8 1 0.000002226 0.000007211 -0.000003477 9 14 -0.000006615 -0.000010495 -0.000002261 10 6 -0.000000258 -0.000000143 -0.000004928 11 1 -0.000001956 0.000001018 0.000003259 12 1 0.000000020 -0.000001324 0.000003244 13 1 0.000010851 0.000000820 -0.000000060 14 6 0.000012220 0.000006090 -0.000005198 15 1 0.000002318 0.000003204 -0.000006562 16 1 0.000001581 -0.000007025 0.000000997 17 1 0.000001296 -0.000004641 -0.000002495 18 6 0.000008110 0.000004130 -0.000009411 19 6 -0.000007106 -0.000004068 0.000005593 20 6 0.000005562 0.000000559 0.000007564 21 6 0.000004448 0.000001913 -0.000006396 22 6 -0.000009036 0.000001323 -0.000003301 23 6 -0.000000254 0.000000974 0.000012002 24 1 0.000000752 -0.000002091 -0.000001336 25 1 0.000000553 0.000002100 0.000000809 26 1 -0.000001088 -0.000000213 0.000001722 27 1 -0.000000928 -0.000001734 -0.000000996 28 1 0.000000676 -0.000002628 -0.000001138 29 6 -0.000019487 -0.000003259 -0.000002833 30 1 -0.000000365 0.000000758 0.000000579 31 1 -0.000000252 0.000002319 -0.000001786 32 1 0.000005701 0.000000993 0.000004367 33 1 -0.000002418 0.000001191 0.000003652 34 1 -0.000004058 0.000002874 0.000006297 ------------------------------------------------------------------- Cartesian Forces: Max 0.005053309 RMS 0.000844077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002526365 RMS 0.000303245 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.74D-07 DEPred=-3.23D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.83D-03 DXMaxT set to 5.35D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00087 0.00098 0.00175 0.00246 0.00251 Eigenvalues --- 0.00298 0.00924 0.01418 0.01887 0.01996 Eigenvalues --- 0.02089 0.02126 0.02138 0.02148 0.02155 Eigenvalues --- 0.02258 0.02427 0.02747 0.02927 0.03094 Eigenvalues --- 0.03229 0.03554 0.04435 0.04778 0.05368 Eigenvalues --- 0.05417 0.05455 0.05481 0.05704 0.05846 Eigenvalues --- 0.07146 0.07188 0.09257 0.10900 0.12580 Eigenvalues --- 0.12986 0.13652 0.14116 0.14910 0.15287 Eigenvalues --- 0.15952 0.15996 0.15999 0.16001 0.16005 Eigenvalues --- 0.16010 0.16015 0.16024 0.16081 0.16146 Eigenvalues --- 0.16277 0.16320 0.16826 0.16973 0.17292 Eigenvalues --- 0.17772 0.18997 0.19747 0.19830 0.19967 Eigenvalues --- 0.20290 0.21996 0.22001 0.23439 0.23878 Eigenvalues --- 0.28238 0.31769 0.33376 0.33836 0.33861 Eigenvalues --- 0.33898 0.33963 0.34016 0.34034 0.34096 Eigenvalues --- 0.34117 0.34140 0.34146 0.34307 0.34434 Eigenvalues --- 0.34527 0.34777 0.34945 0.35116 0.35125 Eigenvalues --- 0.35128 0.35154 0.35600 0.41362 0.41434 Eigenvalues --- 0.44682 0.45551 0.46233 0.46351 0.58983 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.33512392D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20067 -0.20905 0.00837 Iteration 1 RMS(Cart)= 0.00059225 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52670 0.00000 -0.00002 0.00002 0.00000 2.52670 R2 2.83912 0.00001 0.00001 0.00003 0.00005 2.83916 R3 2.06481 0.00000 -0.00001 -0.00001 -0.00002 2.06479 R4 2.87506 -0.00001 0.00001 -0.00004 -0.00003 2.87503 R5 2.06582 0.00001 0.00001 0.00002 0.00002 2.06584 R6 2.08263 0.00000 0.00001 0.00000 0.00001 2.08264 R7 2.92090 0.00002 -0.00002 0.00007 0.00005 2.92095 R8 3.62357 -0.00001 -0.00005 -0.00002 -0.00006 3.62350 R9 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R10 2.07179 0.00000 0.00000 0.00001 0.00002 2.07181 R11 2.07235 -0.00001 0.00000 -0.00002 -0.00001 2.07234 R12 3.58138 0.00000 -0.00001 -0.00001 -0.00002 3.58135 R13 3.58161 0.00000 -0.00001 0.00002 0.00001 3.58162 R14 3.58205 0.00000 0.00000 0.00003 0.00003 3.58208 R15 2.07193 0.00000 0.00001 0.00001 0.00002 2.07195 R16 2.07226 0.00000 0.00000 -0.00001 -0.00001 2.07224 R17 2.07131 0.00000 -0.00001 0.00000 -0.00001 2.07131 R18 2.07177 0.00000 -0.00001 0.00000 -0.00001 2.07176 R19 2.07211 0.00000 0.00001 0.00000 0.00001 2.07213 R20 2.07196 0.00000 -0.00001 0.00000 -0.00001 2.07195 R21 2.66177 -0.00001 0.00000 -0.00001 -0.00001 2.66175 R22 2.65813 0.00001 0.00000 0.00002 0.00002 2.65815 R23 2.63637 0.00000 0.00000 0.00001 0.00001 2.63638 R24 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R25 2.63913 0.00000 0.00000 -0.00001 -0.00001 2.63912 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 -0.00001 0.00000 -0.00001 -0.00001 2.63965 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05516 0.00000 0.00000 0.00000 -0.00001 2.05515 R32 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R33 2.07636 0.00000 0.00000 0.00000 -0.00001 2.07636 R34 2.07037 0.00000 0.00000 -0.00001 -0.00001 2.07036 A1 2.18632 -0.00003 -0.00009 -0.00007 -0.00016 2.18616 A2 2.07366 0.00001 0.00003 0.00004 0.00007 2.07374 A3 2.02312 0.00001 0.00006 0.00003 0.00009 2.02321 A4 2.17794 0.00005 0.00007 0.00007 0.00013 2.17808 A5 2.04531 0.00008 -0.00005 0.00000 -0.00006 2.04525 A6 2.05685 -0.00004 0.00000 -0.00008 -0.00008 2.05678 A7 1.88610 0.00001 -0.00002 -0.00003 -0.00005 1.88605 A8 1.95301 -0.00028 -0.00004 0.00001 -0.00003 1.95298 A9 1.95336 0.00031 0.00004 -0.00006 -0.00002 1.95334 A10 1.89046 -0.00085 0.00003 0.00015 0.00019 1.89064 A11 1.81573 0.00087 0.00002 -0.00012 -0.00010 1.81563 A12 1.95756 -0.00003 -0.00003 0.00004 0.00001 1.95757 A13 1.93717 0.00001 0.00003 0.00002 0.00006 1.93723 A14 1.94527 0.00001 0.00000 0.00007 0.00007 1.94534 A15 1.93967 -0.00001 -0.00001 -0.00007 -0.00008 1.93959 A16 1.88564 -0.00001 -0.00003 -0.00005 -0.00008 1.88556 A17 1.86966 0.00000 0.00002 0.00000 0.00002 1.86968 A18 1.88350 0.00000 -0.00002 0.00003 0.00001 1.88351 A19 1.92735 -0.00001 -0.00006 -0.00003 -0.00009 1.92726 A20 1.90478 -0.00002 -0.00005 -0.00017 -0.00022 1.90456 A21 1.89987 0.00002 0.00007 0.00010 0.00017 1.90004 A22 1.90975 0.00003 0.00014 0.00026 0.00040 1.91015 A23 1.91659 -0.00002 -0.00003 -0.00013 -0.00015 1.91643 A24 1.90529 0.00000 -0.00007 -0.00004 -0.00010 1.90519 A25 1.94202 0.00001 -0.00002 0.00003 0.00002 1.94203 A26 1.93297 0.00001 0.00003 0.00011 0.00014 1.93311 A27 1.95962 -0.00002 -0.00002 -0.00015 -0.00017 1.95944 A28 1.87357 0.00000 -0.00001 0.00002 0.00001 1.87358 A29 1.87964 0.00000 -0.00002 -0.00002 -0.00004 1.87959 A30 1.87223 0.00000 0.00005 0.00001 0.00006 1.87229 A31 1.93742 0.00001 0.00005 0.00015 0.00020 1.93761 A32 1.94907 -0.00001 -0.00011 -0.00018 -0.00030 1.94877 A33 1.94188 -0.00001 0.00005 0.00001 0.00007 1.94195 A34 1.87648 0.00000 -0.00002 0.00000 -0.00001 1.87647 A35 1.88216 0.00000 0.00004 0.00003 0.00007 1.88223 A36 1.87362 0.00000 -0.00001 -0.00001 -0.00003 1.87359 A37 2.10418 0.00001 0.00000 0.00006 0.00007 2.10425 A38 2.13308 -0.00001 0.00000 -0.00005 -0.00005 2.13303 A39 2.04589 0.00000 -0.00001 -0.00001 -0.00002 2.04587 A40 2.12263 0.00000 0.00001 0.00001 0.00001 2.12265 A41 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A42 2.06870 0.00000 -0.00001 0.00000 -0.00001 2.06869 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A44 2.09372 0.00000 0.00000 -0.00001 -0.00001 2.09371 A45 2.09558 0.00000 0.00001 0.00001 0.00001 2.09560 A46 2.08746 0.00000 0.00000 0.00000 -0.00001 2.08745 A47 2.09748 0.00000 0.00000 0.00001 0.00001 2.09750 A48 2.09825 0.00000 0.00000 -0.00001 -0.00001 2.09824 A49 2.09495 0.00000 0.00000 0.00000 0.00001 2.09495 A50 2.09572 0.00000 0.00000 -0.00001 0.00000 2.09571 A51 2.09252 0.00000 -0.00001 0.00000 0.00000 2.09252 A52 2.12157 0.00000 0.00000 0.00000 0.00000 2.12157 A53 2.09038 0.00000 0.00000 0.00001 0.00001 2.09038 A54 2.07124 0.00000 0.00000 -0.00001 -0.00001 2.07123 A55 1.94524 0.00000 0.00003 0.00000 0.00002 1.94526 A56 1.94224 0.00001 -0.00001 0.00006 0.00005 1.94229 A57 1.94561 -0.00001 -0.00003 -0.00007 -0.00010 1.94551 A58 1.85869 0.00000 0.00001 0.00001 0.00001 1.85870 A59 1.88456 0.00000 0.00001 -0.00002 0.00000 1.88455 A60 1.88383 0.00000 -0.00001 0.00003 0.00002 1.88385 D1 3.09137 0.00064 0.00014 -0.00015 -0.00001 3.09136 D2 0.03616 -0.00064 -0.00013 0.00011 -0.00002 0.03614 D3 -0.06459 0.00064 0.00027 -0.00028 -0.00001 -0.06460 D4 -3.11980 -0.00064 0.00000 -0.00002 -0.00001 -3.11982 D5 2.09458 0.00000 0.00015 -0.00034 -0.00019 2.09439 D6 -2.11661 0.00000 0.00017 -0.00029 -0.00013 -2.11674 D7 -0.01251 0.00000 0.00013 -0.00027 -0.00014 -0.01265 D8 -1.03301 0.00000 0.00002 -0.00021 -0.00020 -1.03321 D9 1.03898 0.00000 0.00004 -0.00017 -0.00013 1.03885 D10 -3.14011 0.00000 0.00000 -0.00014 -0.00014 -3.14025 D11 0.87266 -0.00253 0.00000 0.00000 0.00000 0.87266 D12 -1.20720 -0.00132 -0.00001 -0.00018 -0.00018 -1.20738 D13 2.86174 -0.00130 0.00004 -0.00019 -0.00016 2.86159 D14 -2.35583 -0.00124 0.00027 -0.00026 0.00001 -2.35583 D15 1.84749 -0.00003 0.00026 -0.00043 -0.00017 1.84731 D16 -0.36675 -0.00001 0.00030 -0.00045 -0.00015 -0.36690 D17 1.01849 -0.00029 0.00031 -0.00065 -0.00034 1.01815 D18 3.12119 -0.00029 0.00029 -0.00065 -0.00036 3.12083 D19 -1.06031 -0.00029 0.00027 -0.00062 -0.00035 -1.06066 D20 -1.05881 0.00041 0.00033 -0.00072 -0.00038 -1.05919 D21 1.04390 0.00041 0.00032 -0.00072 -0.00040 1.04349 D22 -3.13761 0.00041 0.00029 -0.00069 -0.00040 -3.13800 D23 -3.05274 -0.00012 0.00031 -0.00068 -0.00038 -3.05311 D24 -0.95003 -0.00012 0.00029 -0.00069 -0.00040 -0.95043 D25 1.15165 -0.00012 0.00026 -0.00065 -0.00039 1.15126 D26 1.14620 -0.00026 0.00000 0.00012 0.00012 1.14632 D27 -0.95376 -0.00028 -0.00010 -0.00008 -0.00017 -0.95394 D28 -3.03171 -0.00027 -0.00003 0.00001 -0.00002 -3.03173 D29 -3.10487 0.00040 0.00001 -0.00001 0.00000 -3.10486 D30 1.07836 0.00039 -0.00009 -0.00021 -0.00029 1.07806 D31 -0.99959 0.00039 -0.00002 -0.00012 -0.00014 -0.99973 D32 -1.06557 -0.00011 0.00005 0.00012 0.00017 -1.06541 D33 3.11765 -0.00013 -0.00005 -0.00008 -0.00013 3.11752 D34 1.03970 -0.00012 0.00002 0.00000 0.00003 1.03973 D35 -3.13655 0.00000 0.00032 0.00044 0.00076 -3.13579 D36 -1.05407 0.00001 0.00032 0.00056 0.00087 -1.05320 D37 1.03838 0.00001 0.00038 0.00055 0.00093 1.03931 D38 -1.03957 -0.00001 0.00031 0.00038 0.00069 -1.03888 D39 1.04291 0.00000 0.00030 0.00050 0.00080 1.04371 D40 3.13536 0.00000 0.00037 0.00048 0.00085 3.13622 D41 1.05138 -0.00001 0.00030 0.00041 0.00071 1.05210 D42 3.13386 0.00000 0.00029 0.00053 0.00082 3.13468 D43 -1.05687 0.00000 0.00036 0.00052 0.00088 -1.05599 D44 3.12171 0.00000 -0.00001 0.00014 0.00013 3.12184 D45 -1.06767 0.00000 -0.00007 0.00012 0.00005 -1.06762 D46 1.02554 -0.00001 -0.00012 -0.00001 -0.00014 1.02540 D47 1.01097 0.00000 0.00001 0.00012 0.00013 1.01110 D48 3.10477 0.00000 -0.00005 0.00010 0.00005 3.10483 D49 -1.08520 0.00000 -0.00011 -0.00003 -0.00014 -1.08534 D50 -1.08690 0.00001 0.00000 0.00014 0.00014 -1.08676 D51 1.00690 0.00001 -0.00006 0.00012 0.00006 1.00696 D52 3.10011 0.00000 -0.00011 -0.00001 -0.00013 3.09998 D53 1.17576 0.00000 -0.00020 0.00010 -0.00010 1.17566 D54 -1.95700 0.00000 -0.00030 0.00005 -0.00025 -1.95725 D55 -2.99554 -0.00001 -0.00025 0.00004 -0.00021 -2.99574 D56 0.15489 -0.00001 -0.00035 0.00000 -0.00035 0.15454 D57 -0.90187 0.00001 -0.00014 0.00026 0.00012 -0.90174 D58 2.24856 0.00001 -0.00024 0.00021 -0.00002 2.24853 D59 -3.13195 0.00000 -0.00004 -0.00020 -0.00024 -3.13219 D60 0.01225 0.00000 -0.00009 -0.00008 -0.00016 0.01209 D61 0.00124 0.00000 0.00006 -0.00016 -0.00010 0.00114 D62 -3.13775 0.00000 0.00000 -0.00003 -0.00002 -3.13777 D63 3.13271 0.00000 0.00005 0.00018 0.00023 3.13295 D64 -0.01069 0.00000 0.00008 0.00013 0.00021 -0.01048 D65 -0.00033 0.00000 -0.00004 0.00013 0.00009 -0.00023 D66 3.13946 0.00000 -0.00001 0.00008 0.00007 3.13953 D67 -0.00125 0.00000 -0.00003 0.00008 0.00005 -0.00120 D68 -3.14082 0.00000 -0.00004 0.00009 0.00005 -3.14077 D69 3.13777 0.00000 0.00002 -0.00005 -0.00002 3.13775 D70 -0.00179 0.00000 0.00001 -0.00004 -0.00002 -0.00182 D71 0.00030 0.00000 -0.00001 0.00002 0.00001 0.00031 D72 -3.14028 0.00000 0.00001 0.00000 0.00001 -3.14027 D73 3.13986 0.00000 0.00000 0.00001 0.00001 3.13987 D74 -0.00072 0.00000 0.00002 -0.00001 0.00001 -0.00070 D75 0.00060 0.00000 0.00003 -0.00005 -0.00002 0.00058 D76 -3.14027 0.00000 0.00001 0.00000 0.00001 -3.14026 D77 3.14118 0.00000 0.00000 -0.00002 -0.00002 3.14116 D78 0.00031 0.00000 -0.00002 0.00002 0.00001 0.00032 D79 -0.00059 0.00000 0.00000 -0.00004 -0.00003 -0.00062 D80 -3.14039 0.00000 -0.00003 0.00001 -0.00001 -3.14040 D81 3.14029 0.00000 0.00002 -0.00008 -0.00006 3.14023 D82 0.00048 0.00000 -0.00001 -0.00003 -0.00004 0.00045 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002857 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-4.288513D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029119 -0.411440 0.054028 2 6 0 0.051996 0.328913 1.164462 3 6 0 1.168176 0.230898 2.193634 4 1 0 2.130860 0.280026 1.659391 5 6 0 1.114564 -1.100417 2.977161 6 1 0 1.185006 -1.958839 2.298474 7 1 0 1.934045 -1.172575 3.701892 8 1 0 0.169828 -1.198782 3.525255 9 14 0 1.204299 1.754231 3.357621 10 6 0 -0.361885 1.809541 4.423304 11 1 0 -0.358348 2.679443 5.090697 12 1 0 -1.257343 1.883368 3.794652 13 1 0 -0.473363 0.913463 5.044614 14 6 0 1.312381 3.331725 2.312616 15 1 0 1.314795 4.225011 2.948201 16 1 0 2.226731 3.354607 1.707802 17 1 0 0.462858 3.411589 1.624080 18 6 0 2.734515 1.639105 4.470415 19 6 0 4.027503 1.760559 3.925058 20 6 0 5.168997 1.668289 4.721812 21 6 0 5.045046 1.451812 6.095917 22 6 0 3.776123 1.328806 6.662478 23 6 0 2.638812 1.421484 5.856813 24 1 0 1.660572 1.323454 6.321766 25 1 0 3.670640 1.161386 7.731644 26 1 0 5.932208 1.380588 6.720112 27 1 0 6.154220 1.766888 4.272525 28 1 0 4.151307 1.933266 2.857186 29 6 0 -1.156839 -0.366727 -0.937695 30 1 0 -0.801962 -0.079579 -1.937162 31 1 0 -1.631774 -1.351573 -1.046287 32 1 0 -1.929210 0.348756 -0.634640 33 1 0 0.784361 -1.102820 -0.178586 34 1 0 -0.786125 0.996173 1.382171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337073 0.000000 3 C 2.534567 1.521401 0.000000 4 H 2.778637 2.137527 1.102084 0.000000 5 C 3.213628 2.541242 1.545701 2.162175 0.000000 6 H 2.984305 2.793475 2.192311 2.513083 1.096571 7 H 4.211918 3.497875 2.197984 2.514080 1.096354 8 H 3.564955 2.814442 2.194061 3.084473 1.096635 9 Si 4.138257 2.858195 1.917475 2.432237 2.881288 10 C 4.912643 3.603278 3.131234 4.023979 3.569185 11 H 5.918614 4.594421 4.088841 4.871060 4.574259 12 H 4.557076 3.323944 3.343211 4.313927 3.898359 13 H 5.182535 3.958950 3.359856 4.317749 3.294175 14 C 4.572978 3.453073 3.106458 3.226372 4.486049 15 H 5.628412 4.467210 4.067407 4.229645 5.329270 16 H 4.691156 3.765570 3.333786 3.076456 4.763972 17 H 4.162050 3.143716 3.307365 3.548263 4.755392 18 C 5.598829 4.454418 3.101644 3.180150 3.515542 19 C 6.013205 5.047292 3.676063 3.304918 4.191528 20 C 7.289300 6.374353 4.946144 4.531664 5.210372 21 C 8.106990 7.107089 5.634586 5.435838 5.629317 22 C 7.821761 6.715437 5.289363 5.370076 5.154279 23 C 6.644530 5.468408 4.123001 4.379417 4.120159 24 H 6.719333 5.493124 4.298558 4.800797 4.166492 25 H 8.666475 7.544235 6.147982 6.326134 5.852725 26 H 9.120606 8.157706 6.671341 6.424358 6.585952 27 H 7.795801 6.997497 5.616198 5.022614 5.941174 28 H 5.552594 4.716314 3.498203 2.872302 4.294117 29 C 1.502420 2.522748 3.945640 4.239352 4.585157 30 H 2.161540 3.242866 4.587081 4.654670 5.372685 31 H 2.159409 3.247541 4.565197 4.913270 4.877867 32 H 2.159284 2.676255 4.196050 4.663848 4.940625 33 H 1.092642 2.095231 2.748372 2.665236 3.172977 34 H 2.078075 1.093197 2.250203 3.016375 3.248431 6 7 8 9 10 6 H 0.000000 7 H 1.774502 0.000000 8 H 1.764445 1.773232 0.000000 9 Si 3.861225 3.035991 3.133452 0.000000 10 C 4.594395 3.832068 3.184214 1.895171 0.000000 11 H 5.629575 4.692749 4.215473 2.510267 1.096429 12 H 4.792304 4.419542 3.407204 2.503469 1.096584 13 H 4.305995 3.456888 2.680248 2.523368 1.096087 14 C 5.292117 4.754500 4.827155 1.895311 3.094385 15 H 6.219244 5.485021 5.573282 2.506908 3.289633 16 H 5.446724 4.955546 5.316704 2.515645 4.057353 17 H 5.460569 5.243687 4.995584 2.510326 3.329026 18 C 4.479231 3.022734 3.940121 1.895555 3.101446 19 C 4.955754 3.610490 4.878443 2.879671 4.417847 20 C 5.907691 4.424439 5.885877 4.193714 5.540733 21 C 6.399456 4.721979 6.115694 4.726634 5.671024 22 C 6.047069 4.291296 5.407055 4.209198 4.729495 23 C 5.118780 3.445216 4.289270 2.900777 3.348092 24 H 5.214066 3.628867 4.050242 3.029837 2.816163 25 H 6.740439 4.970114 5.959848 5.056321 5.256090 26 H 7.296478 5.622597 7.075683 5.813698 6.713787 27 H 6.516979 5.174547 6.720607 5.033778 6.517989 28 H 4.925402 3.908455 5.109620 2.994552 4.778801 29 C 4.300214 5.632826 4.729723 5.340709 5.840240 30 H 5.041852 6.362335 5.659946 5.951694 6.649659 31 H 4.414799 5.940734 4.916108 6.089641 6.443732 32 H 4.860709 6.003724 4.909742 5.266155 5.493014 33 H 2.651247 4.047808 3.755703 4.565506 5.565350 34 H 3.668387 4.181376 3.213174 2.904969 3.176482 11 12 13 14 15 11 H 0.000000 12 H 1.766822 0.000000 13 H 1.770321 1.765713 0.000000 14 C 3.306742 3.301159 4.062104 0.000000 15 H 3.127056 3.579898 4.307993 1.096327 0.000000 16 H 4.310738 4.319521 4.938016 1.096521 1.768564 17 H 3.637011 3.163216 4.337879 1.096427 1.772216 18 C 3.321575 4.056014 3.338675 3.089259 3.319586 19 C 4.630200 5.287881 4.714740 3.527097 3.792961 20 C 5.631169 6.496440 5.701772 4.841976 4.953524 21 C 5.631538 6.723256 5.643395 5.637395 5.613691 22 C 4.624778 5.819600 4.565976 5.385444 5.314321 23 C 3.339515 4.432365 3.256284 4.239076 4.251213 24 H 2.725854 3.900517 2.520494 4.497518 4.463131 25 H 5.050925 6.348715 4.945136 6.295841 6.149564 26 H 6.626697 7.778223 6.637533 6.676508 6.605949 27 H 6.626893 7.427866 6.726761 5.452830 5.587149 28 H 5.087469 5.489519 5.216552 3.211190 3.647763 29 C 6.801342 5.241005 6.155814 5.508187 6.503324 30 H 7.563055 6.075708 7.059695 5.845345 6.846672 31 H 7.452066 5.834358 6.600862 6.471751 7.465687 32 H 6.378025 4.735512 5.890018 5.300221 6.195617 33 H 6.586095 5.373313 5.738387 5.113715 6.200317 34 H 4.095065 2.613279 3.676704 3.274792 4.158330 16 17 18 19 20 16 H 0.000000 17 H 1.766778 0.000000 18 C 3.291325 4.050155 0.000000 19 C 3.271084 4.552702 1.408539 0.000000 20 C 4.537053 5.897694 2.447602 1.395113 0.000000 21 C 5.551494 6.695858 2.831235 2.417302 1.396565 22 C 5.572549 6.379747 2.446707 2.782637 2.412786 23 C 4.595766 5.158616 1.406633 2.403146 2.784058 24 H 5.072946 5.278549 2.163444 3.396708 3.871410 25 H 6.571283 7.256419 3.426392 3.869942 3.400164 26 H 6.538392 7.746503 3.918317 3.403617 2.158348 27 H 4.952153 6.489292 3.427808 2.154924 1.087310 28 H 2.654296 4.160606 2.167103 1.088810 2.140733 29 C 5.682915 4.843736 6.957992 7.419509 8.728546 30 H 5.852553 5.144946 7.517818 7.815079 9.113140 31 H 6.679910 5.848594 7.644779 8.150279 9.414936 32 H 5.638619 4.494970 7.033984 7.633248 8.989844 33 H 5.050499 4.871638 5.738856 5.962953 7.135683 34 H 3.839993 2.729966 4.727105 5.497415 6.860643 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418275 1.396841 0.000000 24 H 3.394429 2.142819 1.087540 0.000000 25 H 2.156140 1.087323 2.155763 2.460569 0.000000 26 H 1.087082 2.157476 3.404911 4.290550 2.487154 27 H 2.157383 3.399873 3.871352 4.958719 4.301198 28 H 3.394105 3.871225 3.398135 4.310330 4.958546 29 C 9.552076 9.218003 7.985612 7.968330 10.039777 30 H 10.053011 9.843588 8.650905 8.731693 10.725203 31 H 10.171036 9.790549 8.577910 8.501971 10.558534 32 H 9.754865 9.314466 8.009777 7.888483 10.100169 33 H 8.003060 7.852618 6.799789 6.993506 8.719460 34 H 7.511962 6.986158 5.650973 5.522050 7.759244 26 27 28 29 30 26 H 0.000000 27 H 2.487811 0.000000 28 H 4.289436 2.458155 0.000000 29 C 10.580629 9.227691 6.918634 0.000000 30 H 11.064787 9.505688 7.181378 1.098784 0.000000 31 H 11.180138 9.931579 7.711763 1.098761 1.760742 32 H 10.814757 9.562072 7.188617 1.095589 1.775027 33 H 8.958776 7.542081 5.456194 2.210506 2.579928 34 H 8.589377 7.557548 5.237561 2.716008 3.489335 31 32 33 34 31 H 0.000000 32 H 1.774553 0.000000 33 H 2.579243 3.111033 0.000000 34 H 3.482017 2.406932 3.050928 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1863878 0.2923670 0.2836885 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.4600475392 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000107 -0.000064 -0.000018 Rot= 1.000000 0.000002 0.000007 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938123604 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001613860 0.002137487 -0.001541882 2 6 -0.002417664 -0.003933772 0.002245717 3 6 0.000803209 0.005035121 -0.000414861 4 1 -0.000002225 -0.003229549 -0.000298905 5 6 -0.000001715 -0.000010165 0.000008871 6 1 -0.000001844 0.000001396 -0.000000082 7 1 -0.000000512 0.000003845 -0.000000216 8 1 -0.000000293 0.000000692 -0.000001243 9 14 -0.000003023 -0.000007408 0.000001932 10 6 0.000003220 0.000021882 0.000001308 11 1 -0.000002231 -0.000002892 -0.000000772 12 1 -0.000001512 -0.000003428 0.000000805 13 1 0.000003402 -0.000003466 -0.000001777 14 6 0.000014211 0.000000979 -0.000004139 15 1 -0.000001365 0.000001950 -0.000003355 16 1 -0.000000333 -0.000001101 -0.000000802 17 1 -0.000002057 -0.000002577 -0.000000660 18 6 0.000003410 -0.000005246 -0.000002617 19 6 -0.000003685 0.000003990 0.000001545 20 6 0.000002601 -0.000002351 0.000004477 21 6 0.000003252 0.000001894 -0.000004798 22 6 -0.000006046 0.000000242 -0.000001121 23 6 0.000001034 0.000003907 0.000004932 24 1 -0.000000110 -0.000000031 -0.000000684 25 1 0.000000673 0.000000807 0.000000179 26 1 -0.000000649 0.000000001 0.000001007 27 1 0.000000101 -0.000002481 -0.000000346 28 1 0.000000809 -0.000003042 -0.000000379 29 6 -0.000006170 -0.000003315 0.000001333 30 1 0.000000980 -0.000000545 0.000000026 31 1 0.000000608 0.000000764 -0.000000159 32 1 0.000001286 0.000000400 0.000000549 33 1 -0.000000198 -0.000001119 0.000002626 34 1 -0.000001026 -0.000002870 0.000003493 ------------------------------------------------------------------- Cartesian Forces: Max 0.005035121 RMS 0.000843686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002531808 RMS 0.000303835 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 11 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.09D-08 DEPred=-4.29D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.00D-03 DXMaxT set to 5.35D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00087 0.00097 0.00172 0.00247 0.00252 Eigenvalues --- 0.00304 0.00872 0.01386 0.01899 0.01989 Eigenvalues --- 0.02088 0.02127 0.02138 0.02148 0.02157 Eigenvalues --- 0.02255 0.02445 0.02736 0.02925 0.03095 Eigenvalues --- 0.03233 0.03676 0.04488 0.04742 0.05370 Eigenvalues --- 0.05394 0.05452 0.05483 0.05712 0.05817 Eigenvalues --- 0.07143 0.07200 0.08887 0.10339 0.12399 Eigenvalues --- 0.13195 0.13510 0.14185 0.14941 0.15252 Eigenvalues --- 0.15758 0.15996 0.15999 0.16002 0.16004 Eigenvalues --- 0.16008 0.16022 0.16048 0.16089 0.16150 Eigenvalues --- 0.16282 0.16378 0.16810 0.16980 0.17352 Eigenvalues --- 0.17748 0.19074 0.19734 0.19837 0.20037 Eigenvalues --- 0.20629 0.21994 0.22001 0.23438 0.23849 Eigenvalues --- 0.28094 0.31703 0.33394 0.33832 0.33861 Eigenvalues --- 0.33896 0.33992 0.34026 0.34036 0.34096 Eigenvalues --- 0.34119 0.34144 0.34185 0.34307 0.34456 Eigenvalues --- 0.34526 0.34784 0.34945 0.35116 0.35125 Eigenvalues --- 0.35128 0.35154 0.35601 0.41362 0.41432 Eigenvalues --- 0.44637 0.45552 0.46205 0.46349 0.59043 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.16150099D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19168 -0.16456 -0.04756 0.02045 Iteration 1 RMS(Cart)= 0.00021361 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52670 0.00000 -0.00001 0.00000 0.00000 2.52670 R2 2.83916 0.00000 0.00001 0.00000 0.00001 2.83918 R3 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R4 2.87503 0.00000 0.00000 -0.00002 -0.00002 2.87501 R5 2.06584 0.00000 0.00000 0.00000 0.00000 2.06585 R6 2.08264 0.00000 0.00000 0.00000 0.00000 2.08264 R7 2.92095 0.00001 0.00001 0.00002 0.00003 2.92098 R8 3.62350 0.00000 -0.00003 0.00002 -0.00001 3.62350 R9 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R10 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R11 2.07234 0.00000 0.00000 0.00000 -0.00001 2.07233 R12 3.58135 0.00000 0.00000 0.00000 0.00000 3.58135 R13 3.58162 0.00000 0.00000 0.00001 0.00001 3.58163 R14 3.58208 0.00000 0.00001 0.00001 0.00002 3.58210 R15 2.07195 0.00000 0.00000 -0.00001 -0.00001 2.07194 R16 2.07224 0.00000 0.00000 0.00000 0.00000 2.07224 R17 2.07131 0.00000 0.00000 0.00001 0.00001 2.07131 R18 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R19 2.07213 0.00000 0.00000 0.00000 0.00000 2.07212 R20 2.07195 0.00000 0.00000 0.00001 0.00000 2.07195 R21 2.66175 0.00000 0.00000 0.00000 -0.00001 2.66174 R22 2.65815 0.00000 0.00001 0.00001 0.00001 2.65816 R23 2.63638 0.00000 0.00000 0.00000 0.00001 2.63639 R24 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R25 2.63912 0.00000 0.00000 -0.00001 -0.00001 2.63912 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63635 0.00000 0.00000 0.00001 0.00001 2.63635 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 0.00000 0.00000 0.00000 -0.00001 2.63964 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R33 2.07636 0.00000 0.00000 -0.00001 -0.00001 2.07635 R34 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 A1 2.18616 0.00000 -0.00004 0.00001 -0.00004 2.18612 A2 2.07374 0.00000 0.00002 -0.00001 0.00001 2.07375 A3 2.02321 0.00000 0.00003 0.00000 0.00003 2.02323 A4 2.17808 0.00003 0.00002 0.00000 0.00001 2.17809 A5 2.04525 0.00009 -0.00002 0.00002 0.00000 2.04525 A6 2.05678 -0.00003 -0.00001 -0.00002 -0.00003 2.05675 A7 1.88605 0.00002 0.00000 0.00003 0.00003 1.88608 A8 1.95298 -0.00028 -0.00001 0.00001 0.00000 1.95298 A9 1.95334 0.00031 -0.00001 0.00002 0.00001 1.95335 A10 1.89064 -0.00086 0.00007 -0.00006 0.00001 1.89065 A11 1.81563 0.00088 -0.00007 0.00000 -0.00006 1.81557 A12 1.95757 -0.00002 0.00001 0.00000 0.00001 1.95758 A13 1.93723 0.00000 0.00000 -0.00002 -0.00001 1.93721 A14 1.94534 0.00000 0.00000 -0.00003 -0.00003 1.94531 A15 1.93959 0.00000 -0.00002 0.00002 0.00000 1.93958 A16 1.88556 0.00000 0.00000 0.00001 0.00002 1.88557 A17 1.86968 0.00000 0.00001 0.00000 0.00001 1.86969 A18 1.88351 0.00000 0.00000 0.00002 0.00002 1.88353 A19 1.92726 0.00000 -0.00002 0.00001 -0.00001 1.92726 A20 1.90456 -0.00001 -0.00005 -0.00004 -0.00009 1.90447 A21 1.90004 0.00000 0.00004 0.00001 0.00005 1.90009 A22 1.91015 0.00001 0.00007 0.00003 0.00010 1.91025 A23 1.91643 -0.00001 -0.00003 -0.00003 -0.00006 1.91637 A24 1.90519 0.00000 -0.00002 0.00001 0.00000 1.90518 A25 1.94203 0.00001 0.00000 0.00007 0.00007 1.94210 A26 1.93311 0.00000 0.00003 0.00002 0.00005 1.93316 A27 1.95944 -0.00001 -0.00004 -0.00008 -0.00012 1.95932 A28 1.87358 0.00000 0.00000 0.00003 0.00003 1.87360 A29 1.87959 0.00000 -0.00001 0.00001 -0.00001 1.87959 A30 1.87229 0.00000 0.00001 -0.00004 -0.00002 1.87227 A31 1.93761 0.00000 0.00003 0.00003 0.00006 1.93767 A32 1.94877 0.00000 -0.00004 0.00002 -0.00003 1.94874 A33 1.94195 -0.00001 0.00001 -0.00005 -0.00004 1.94190 A34 1.87647 0.00000 0.00000 0.00002 0.00001 1.87648 A35 1.88223 0.00000 0.00001 -0.00002 -0.00001 1.88222 A36 1.87359 0.00000 0.00000 0.00001 0.00001 1.87360 A37 2.10425 0.00000 0.00001 0.00001 0.00003 2.10428 A38 2.13303 0.00000 -0.00001 -0.00001 -0.00002 2.13301 A39 2.04587 0.00000 0.00000 0.00000 0.00000 2.04587 A40 2.12265 0.00000 0.00000 0.00000 0.00001 2.12265 A41 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A42 2.06869 0.00000 0.00000 0.00000 -0.00001 2.06868 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09387 A44 2.09371 0.00000 0.00000 0.00000 0.00000 2.09370 A45 2.09560 0.00000 0.00000 0.00000 0.00001 2.09560 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09750 0.00000 0.00000 0.00000 0.00001 2.09750 A48 2.09824 0.00000 0.00000 0.00000 -0.00001 2.09823 A49 2.09495 0.00000 0.00000 0.00000 0.00000 2.09496 A50 2.09571 0.00000 0.00000 -0.00001 -0.00001 2.09571 A51 2.09252 0.00000 0.00000 0.00001 0.00000 2.09252 A52 2.12157 0.00000 0.00000 0.00000 0.00000 2.12157 A53 2.09038 0.00000 0.00000 0.00000 0.00000 2.09039 A54 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A55 1.94526 0.00000 0.00001 -0.00001 -0.00001 1.94525 A56 1.94229 0.00000 0.00001 0.00001 0.00001 1.94230 A57 1.94551 0.00000 -0.00002 0.00000 -0.00002 1.94549 A58 1.85870 0.00000 0.00000 0.00000 0.00000 1.85870 A59 1.88455 0.00000 0.00000 0.00000 0.00000 1.88455 A60 1.88385 0.00000 0.00001 0.00001 0.00002 1.88387 D1 3.09136 0.00064 -0.00008 0.00002 -0.00006 3.09130 D2 0.03614 -0.00064 0.00008 0.00003 0.00011 0.03625 D3 -0.06460 0.00064 -0.00010 0.00001 -0.00009 -0.06469 D4 -3.11982 -0.00064 0.00006 0.00003 0.00009 -3.11973 D5 2.09439 0.00000 -0.00003 -0.00011 -0.00013 2.09426 D6 -2.11674 0.00000 -0.00002 -0.00011 -0.00013 -2.11687 D7 -0.01265 0.00000 -0.00002 -0.00009 -0.00011 -0.01276 D8 -1.03321 0.00000 -0.00001 -0.00010 -0.00011 -1.03332 D9 1.03885 0.00000 0.00000 -0.00010 -0.00010 1.03874 D10 -3.14025 0.00000 0.00000 -0.00008 -0.00008 -3.14033 D11 0.87266 -0.00253 0.00000 0.00000 0.00000 0.87266 D12 -1.20738 -0.00131 -0.00008 0.00005 -0.00003 -1.20741 D13 2.86159 -0.00130 -0.00008 0.00003 -0.00005 2.86154 D14 -2.35583 -0.00124 -0.00016 -0.00001 -0.00018 -2.35600 D15 1.84731 -0.00002 -0.00025 0.00004 -0.00021 1.84711 D16 -0.36690 -0.00001 -0.00025 0.00002 -0.00023 -0.36713 D17 1.01815 -0.00029 0.00003 0.00007 0.00011 1.01825 D18 3.12083 -0.00029 0.00004 0.00006 0.00010 3.12093 D19 -1.06066 -0.00029 0.00003 0.00008 0.00010 -1.06056 D20 -1.05919 0.00041 -0.00001 0.00007 0.00007 -1.05912 D21 1.04349 0.00041 0.00000 0.00006 0.00006 1.04355 D22 -3.13800 0.00041 -0.00001 0.00008 0.00007 -3.13794 D23 -3.05311 -0.00012 0.00002 0.00011 0.00013 -3.05298 D24 -0.95043 -0.00012 0.00003 0.00010 0.00012 -0.95031 D25 1.15126 -0.00012 0.00002 0.00011 0.00013 1.15139 D26 1.14632 -0.00027 -0.00009 0.00004 -0.00005 1.14627 D27 -0.95394 -0.00027 -0.00014 0.00002 -0.00011 -0.95405 D28 -3.03173 -0.00027 -0.00011 0.00002 -0.00009 -3.03182 D29 -3.10486 0.00040 -0.00013 0.00009 -0.00005 -3.10491 D30 1.07806 0.00040 -0.00018 0.00007 -0.00011 1.07795 D31 -0.99973 0.00040 -0.00016 0.00007 -0.00009 -0.99982 D32 -1.06541 -0.00012 -0.00008 0.00001 -0.00007 -1.06547 D33 3.11752 -0.00013 -0.00013 -0.00001 -0.00013 3.11739 D34 1.03973 -0.00013 -0.00010 -0.00001 -0.00011 1.03962 D35 -3.13579 0.00000 0.00016 0.00009 0.00026 -3.13553 D36 -1.05320 0.00001 0.00019 0.00018 0.00037 -1.05282 D37 1.03931 0.00000 0.00020 0.00010 0.00030 1.03961 D38 -1.03888 0.00000 0.00014 0.00007 0.00021 -1.03867 D39 1.04371 0.00000 0.00017 0.00016 0.00033 1.04404 D40 3.13622 0.00000 0.00018 0.00007 0.00025 3.13647 D41 1.05210 0.00000 0.00014 0.00009 0.00023 1.05233 D42 3.13468 0.00000 0.00017 0.00018 0.00035 3.13503 D43 -1.05599 0.00000 0.00018 0.00009 0.00027 -1.05572 D44 3.12184 0.00000 -0.00001 -0.00027 -0.00029 3.12155 D45 -1.06762 0.00000 -0.00003 -0.00023 -0.00025 -1.06787 D46 1.02540 0.00000 -0.00005 -0.00024 -0.00029 1.02511 D47 1.01110 0.00000 -0.00001 -0.00028 -0.00029 1.01081 D48 3.10483 0.00000 -0.00002 -0.00023 -0.00025 3.10457 D49 -1.08534 0.00000 -0.00004 -0.00025 -0.00029 -1.08563 D50 -1.08676 0.00000 0.00000 -0.00028 -0.00028 -1.08704 D51 1.00696 0.00000 -0.00001 -0.00023 -0.00024 1.00672 D52 3.09998 0.00000 -0.00004 -0.00024 -0.00028 3.09970 D53 1.17566 0.00000 0.00003 0.00003 0.00006 1.17572 D54 -1.95725 0.00000 -0.00002 -0.00002 -0.00004 -1.95729 D55 -2.99574 0.00000 0.00002 0.00004 0.00005 -2.99569 D56 0.15454 0.00000 -0.00004 -0.00001 -0.00005 0.15449 D57 -0.90174 0.00000 0.00007 0.00007 0.00014 -0.90160 D58 2.24853 0.00000 0.00002 0.00002 0.00004 2.24857 D59 -3.13219 0.00000 -0.00003 -0.00004 -0.00007 -3.13226 D60 0.01209 0.00000 -0.00005 -0.00007 -0.00012 0.01197 D61 0.00114 0.00000 0.00002 0.00001 0.00003 0.00117 D62 -3.13777 0.00000 0.00000 -0.00003 -0.00002 -3.13779 D63 3.13295 0.00000 0.00004 0.00004 0.00008 3.13303 D64 -0.01048 0.00000 0.00005 0.00007 0.00012 -0.01036 D65 -0.00023 0.00000 -0.00001 -0.00001 -0.00002 -0.00025 D66 3.13953 0.00000 0.00000 0.00002 0.00002 3.13955 D67 -0.00120 0.00000 -0.00001 -0.00003 -0.00004 -0.00124 D68 -3.14077 0.00000 -0.00001 -0.00003 -0.00004 -3.14081 D69 3.13775 0.00000 0.00000 0.00001 0.00001 3.13776 D70 -0.00182 0.00000 0.00001 0.00000 0.00001 -0.00181 D71 0.00031 0.00000 -0.00001 0.00005 0.00004 0.00035 D72 -3.14027 0.00000 0.00001 0.00000 0.00001 -3.14026 D73 3.13987 0.00000 -0.00001 0.00005 0.00004 3.13991 D74 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00069 D75 0.00058 0.00000 0.00002 -0.00005 -0.00003 0.00055 D76 -3.14026 0.00000 0.00001 -0.00004 -0.00003 -3.14029 D77 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14116 D78 0.00032 0.00000 -0.00001 0.00001 0.00000 0.00031 D79 -0.00062 0.00000 -0.00001 0.00003 0.00002 -0.00060 D80 -3.14040 0.00000 -0.00001 0.00000 -0.00002 -3.14042 D81 3.14023 0.00000 0.00000 0.00002 0.00002 3.14025 D82 0.00045 0.00000 -0.00001 -0.00001 -0.00002 0.00043 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-5.326486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3371 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5214 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0932 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1021 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5457 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9175 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0966 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8952 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8953 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8956 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0964 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.2577 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.8165 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.9212 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.7946 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.1842 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 117.8446 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.063 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.8974 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 111.9181 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.3258 -DE/DX = -0.0009 ! ! A11 A(4,3,9) 104.0281 -DE/DX = 0.0009 ! ! A12 A(5,3,9) 112.1603 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.995 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4597 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1301 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0345 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1249 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.917 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.4241 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1234 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8641 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4434 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.8034 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.1593 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2703 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.7588 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2678 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.348 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6927 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2744 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0171 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.6564 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.2653 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5136 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8437 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3488 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5645 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2139 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2198 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6187 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8538 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5273 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9703 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9606 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.069 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6021 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1776 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2203 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0319 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0756 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8925 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5571 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7702 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6727 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4552 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.285 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4697 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4957 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.977 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9365 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 177.1218 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) 2.0706 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) -3.7012 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) -178.7524 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 119.9998 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.2803 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.7247 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.1984 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.5215 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.923 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 49.9998 -DE/DX = -0.0025 ! ! D12 D(1,2,3,5) -69.178 -DE/DX = -0.0013 ! ! D13 D(1,2,3,9) 163.957 -DE/DX = -0.0013 ! ! D14 D(34,2,3,4) -134.9788 -DE/DX = -0.0012 ! ! D15 D(34,2,3,5) 105.8433 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -21.0217 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.3355 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 178.8105 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -60.7716 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -60.6872 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 59.7878 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) -179.7943 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -174.9306 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.4556 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 65.9623 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 65.6795 -DE/DX = -0.0003 ! ! D27 D(2,3,9,14) -54.6565 -DE/DX = -0.0003 ! ! D28 D(2,3,9,18) -173.7052 -DE/DX = -0.0003 ! ! D29 D(4,3,9,10) -177.8956 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 61.7684 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -57.2803 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -61.0433 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.6208 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.5721 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -179.6673 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.3437 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.5481 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.5234 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.8002 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.692 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.2806 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.6042 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.504 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.8684 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.1702 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.751 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.9319 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.8934 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.1854 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.2668 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.6947 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.6159 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 67.3601 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.1422 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -171.6433 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 8.8543 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -51.6662 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.8315 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.461 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.6925 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0655 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.781 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.5048 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.6002 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0134 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8817 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0686 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9526 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7799 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1042 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0176 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9243 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9015 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0404 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0334 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9238 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9753 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0181 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0355 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9317 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9218 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00670765 RMS(Int)= 0.00511866 Iteration 2 RMS(Cart)= 0.00013652 RMS(Int)= 0.00511849 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00511849 Iteration 1 RMS(Cart)= 0.00410303 RMS(Int)= 0.00309893 Iteration 2 RMS(Cart)= 0.00250053 RMS(Int)= 0.00344924 Iteration 3 RMS(Cart)= 0.00152013 RMS(Int)= 0.00393902 Iteration 4 RMS(Cart)= 0.00092267 RMS(Int)= 0.00430396 Iteration 5 RMS(Cart)= 0.00055948 RMS(Int)= 0.00454369 Iteration 6 RMS(Cart)= 0.00033906 RMS(Int)= 0.00469458 Iteration 7 RMS(Cart)= 0.00020540 RMS(Int)= 0.00478783 Iteration 8 RMS(Cart)= 0.00012440 RMS(Int)= 0.00484494 Iteration 9 RMS(Cart)= 0.00007534 RMS(Int)= 0.00487975 Iteration 10 RMS(Cart)= 0.00004562 RMS(Int)= 0.00490091 Iteration 11 RMS(Cart)= 0.00002762 RMS(Int)= 0.00491375 Iteration 12 RMS(Cart)= 0.00001672 RMS(Int)= 0.00492153 Iteration 13 RMS(Cart)= 0.00001013 RMS(Int)= 0.00492625 Iteration 14 RMS(Cart)= 0.00000613 RMS(Int)= 0.00492911 Iteration 15 RMS(Cart)= 0.00000371 RMS(Int)= 0.00493084 Iteration 16 RMS(Cart)= 0.00000225 RMS(Int)= 0.00493189 Iteration 17 RMS(Cart)= 0.00000136 RMS(Int)= 0.00493252 Iteration 18 RMS(Cart)= 0.00000082 RMS(Int)= 0.00493291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036439 -0.415627 0.059498 2 6 0 0.070858 0.348529 1.151494 3 6 0 1.180352 0.230770 2.185818 4 1 0 2.145841 0.319253 1.661661 5 6 0 1.121434 -1.103021 2.964771 6 1 0 1.200732 -1.959237 2.284270 7 1 0 1.933523 -1.175625 3.697738 8 1 0 0.171272 -1.205007 3.502734 9 14 0 1.209007 1.751887 3.352901 10 6 0 -0.360723 1.801261 4.413648 11 1 0 -0.361652 2.669969 5.082599 12 1 0 -1.254390 1.873755 3.782299 13 1 0 -0.471732 0.903773 5.033010 14 6 0 1.316698 3.331606 2.311208 15 1 0 1.314601 4.223746 2.948402 16 1 0 2.233085 3.357910 1.709627 17 1 0 0.469366 3.410536 1.619864 18 6 0 2.735864 1.638360 4.470481 19 6 0 4.030335 1.764117 3.929646 20 6 0 5.169426 1.673182 4.729994 21 6 0 5.041479 1.453791 6.103267 22 6 0 3.771000 1.326500 6.665388 23 6 0 2.636128 1.417859 5.856146 24 1 0 1.656609 1.316453 6.317670 25 1 0 3.662414 1.156761 7.733878 26 1 0 5.926745 1.383608 6.730265 27 1 0 6.155875 1.775091 4.284148 28 1 0 4.157237 1.939146 2.862516 29 6 0 -1.172302 -0.369814 -0.922855 30 1 0 -0.820854 -0.113564 -1.931937 31 1 0 -1.669030 -1.346564 -1.004135 32 1 0 -1.926435 0.368915 -0.629657 33 1 0 0.759957 -1.129552 -0.164125 34 1 0 -0.762404 1.021861 1.369182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337125 0.000000 3 C 2.533702 1.521404 0.000000 4 H 2.805231 2.136980 1.102152 0.000000 5 C 3.202154 2.549251 1.545716 2.184117 0.000000 6 H 2.977068 2.808128 2.192313 2.544089 1.096573 7 H 4.206559 3.503702 2.197980 2.534826 1.096358 8 H 3.538663 2.819909 2.194075 3.100297 1.096637 9 Si 4.134702 2.847980 1.917473 2.406323 2.882502 10 C 4.896772 3.596990 3.131227 4.006574 3.568037 11 H 5.904084 4.585818 4.088864 4.849350 4.573860 12 H 4.536951 3.317187 3.343070 4.298273 3.895393 13 H 5.163924 3.958391 3.359883 4.308055 3.292873 14 C 4.576345 3.434501 3.106364 3.191184 4.486779 15 H 5.629819 4.448942 4.067360 4.194249 5.330294 16 H 4.702473 3.747414 3.333768 3.040288 4.765613 17 H 4.162944 3.123150 3.307071 3.516866 4.754594 18 C 5.600116 4.447651 3.101712 3.158740 3.519762 19 C 6.022291 5.039790 3.676207 3.283703 4.196806 20 C 7.299157 6.368341 4.946322 4.515513 5.216279 21 C 8.112159 7.102727 5.634758 5.422154 5.635087 22 C 7.821086 6.711968 5.289483 5.356582 5.159200 23 C 6.641191 5.464232 4.123078 4.363601 4.124220 24 H 6.710531 5.490069 4.298573 4.786666 4.169197 25 H 8.663142 7.541903 6.148095 6.314525 5.857268 26 H 9.126661 8.153864 6.671528 6.412397 6.591911 27 H 7.809716 6.991140 5.616382 5.007721 5.947259 28 H 5.566758 4.707033 3.498331 2.848126 4.298993 29 C 1.502432 2.522774 3.944557 4.261996 4.573013 30 H 2.161564 3.242873 4.591219 4.680017 5.359967 31 H 2.159470 3.247659 4.558811 4.943142 4.857799 32 H 2.159288 2.676209 4.195010 4.672905 4.937207 33 H 1.092677 2.095337 2.747624 2.711680 3.149818 34 H 2.075734 1.093201 2.251004 3.006175 3.257280 6 7 8 9 10 6 H 0.000000 7 H 1.774520 0.000000 8 H 1.764456 1.773251 0.000000 9 Si 3.861927 3.035484 3.137287 0.000000 10 C 4.594968 3.825956 3.185974 1.895171 0.000000 11 H 5.630385 4.687671 4.218462 2.510318 1.096426 12 H 4.792029 4.412330 3.404327 2.503509 1.096584 13 H 4.306916 3.448492 2.683682 2.523281 1.096092 14 C 5.292181 4.755845 4.828311 1.895318 3.094502 15 H 6.219591 5.486144 5.575469 2.506961 3.289694 16 H 5.446836 4.959361 5.318508 2.515630 4.057428 17 H 5.459926 5.243490 4.993726 2.510299 3.329270 18 C 4.480943 3.026449 3.949482 1.895565 3.101389 19 C 4.957548 3.618354 4.887773 2.879701 4.417808 20 C 5.909870 4.433094 5.896752 4.193745 5.540670 21 C 6.401940 4.728614 6.127879 4.726649 5.670920 22 C 6.049507 4.294636 5.419313 4.209196 4.729362 23 C 5.120882 3.446525 4.300406 2.900773 3.347972 24 H 5.215964 3.626455 4.060524 3.029819 2.816020 25 H 6.742963 4.971873 5.972320 5.056317 5.255943 26 H 7.299087 5.629540 7.088255 5.813714 6.713673 27 H 6.519061 5.184482 6.731052 5.033812 6.517937 28 H 4.926731 3.917180 5.116982 2.994596 4.778806 29 C 4.294556 5.625421 4.699848 5.334261 5.818117 30 H 5.026899 6.356713 5.631270 5.960684 6.644149 31 H 4.407325 5.925809 4.870176 6.071842 6.401003 32 H 4.867283 6.000936 4.894309 5.253987 5.471562 33 H 2.622460 4.036504 3.714579 4.568787 5.549918 34 H 3.684865 4.185587 3.222225 2.890422 3.168215 11 12 13 14 15 11 H 0.000000 12 H 1.766838 0.000000 13 H 1.770318 1.765700 0.000000 14 C 3.306845 3.301504 4.062149 0.000000 15 H 3.127114 3.580162 4.307992 1.096328 0.000000 16 H 4.310784 4.319857 4.937985 1.096521 1.768573 17 H 3.637246 3.163725 4.338097 1.096429 1.772215 18 C 3.321672 4.055999 3.338372 3.089268 3.319779 19 C 4.630272 5.287915 4.714468 3.527066 3.793129 20 C 5.631228 6.496442 5.701444 4.841942 4.953697 21 C 5.631578 6.723185 5.643001 5.637365 5.613861 22 C 4.624818 5.819470 4.565537 5.385437 5.314501 23 C 3.339586 4.432246 3.255861 4.239093 4.251401 24 H 2.725946 3.900334 2.520019 4.497567 4.463327 25 H 5.050959 6.348544 4.944679 6.295846 6.149748 26 H 6.626724 7.778139 6.637125 6.676473 6.606114 27 H 6.626951 7.427894 6.726452 5.452785 5.587313 28 H 5.087556 5.489625 5.216358 3.211160 3.647924 29 C 6.779595 5.213331 6.130673 5.509518 6.501701 30 H 7.560597 6.065467 7.047506 5.868782 6.869508 31 H 7.408786 5.783799 6.553217 6.464622 7.453386 32 H 6.353996 4.709729 5.870948 5.286221 6.177908 33 H 6.574380 5.352729 5.715039 5.132169 6.217175 34 H 4.082441 2.605937 3.677236 3.247306 4.130370 16 17 18 19 20 16 H 0.000000 17 H 1.766785 0.000000 18 C 3.291194 4.050140 0.000000 19 C 3.270898 4.552614 1.408536 0.000000 20 C 4.536852 5.897615 2.447608 1.395117 0.000000 21 C 5.551290 6.695817 2.831239 2.417300 1.396560 22 C 5.572377 6.379757 2.446708 2.782633 2.412786 23 C 4.595636 5.158653 1.406640 2.403146 2.784063 24 H 5.072862 5.278646 2.163451 3.396709 3.871414 25 H 6.571122 7.256461 3.426396 3.869939 3.400161 26 H 6.538181 7.746458 3.918322 3.403619 2.158349 27 H 4.951945 6.489181 3.427811 2.154927 1.087311 28 H 2.654130 4.160476 2.167101 1.088810 2.140733 29 C 5.694080 4.842679 6.956623 7.427508 8.737623 30 H 5.885462 5.167131 7.530633 7.836956 9.135493 31 H 6.687532 5.838502 7.634415 8.154833 9.421443 32 H 5.630981 4.477909 7.025663 7.630003 8.987670 33 H 5.081178 4.886662 5.748489 5.985621 7.158990 34 H 3.813919 2.699234 4.715507 5.484275 6.848787 21 22 23 24 25 21 C 0.000000 22 C 1.395099 0.000000 23 C 2.418279 1.396837 0.000000 24 H 3.394432 2.142815 1.087540 0.000000 25 H 2.156141 1.087324 2.155763 2.460569 0.000000 26 H 1.087083 2.157477 3.404911 4.290548 2.487146 27 H 2.157383 3.399877 3.871358 4.958724 4.301199 28 H 3.394101 3.871221 3.398137 4.310333 4.958543 29 C 9.555260 9.213857 7.978394 7.954335 10.032146 30 H 10.069163 9.852558 8.657379 8.731482 10.730396 31 H 10.167993 9.775520 8.558030 8.471149 10.537733 32 H 9.749926 9.305666 7.998932 7.874096 10.089830 33 H 8.017811 7.857533 6.800954 6.985742 8.719515 34 H 7.502211 6.978134 5.642666 5.515971 7.752843 26 27 28 29 30 26 H 0.000000 27 H 2.487819 0.000000 28 H 4.289437 2.458151 0.000000 29 C 10.584952 9.242060 6.932844 0.000000 30 H 11.081758 9.533178 7.209840 1.098829 0.000000 31 H 11.179024 9.946849 7.726077 1.098811 1.760825 32 H 10.810666 9.562769 7.188321 1.095629 1.775114 33 H 8.974647 7.572319 5.488076 2.210543 2.579991 34 H 8.580023 7.544996 5.222483 2.712602 3.491417 31 32 33 34 31 H 0.000000 32 H 1.774644 0.000000 33 H 2.579280 3.111081 0.000000 34 H 3.473333 2.403469 3.049130 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1906896 0.2922527 0.2837825 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.6907497004 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.004735 0.001065 -0.002887 Rot= 1.000000 -0.000160 0.000163 -0.000125 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937375991 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001977003 0.002193931 -0.002003847 2 6 -0.004386693 -0.007180481 0.003471043 3 6 0.000464227 0.009725560 0.000564106 4 1 0.000462206 -0.006570650 -0.000431628 5 6 0.001292364 0.000355378 -0.001828178 6 1 0.000027588 -0.000213218 0.000143917 7 1 0.000015210 0.000008170 -0.000092463 8 1 0.000029094 0.000398701 -0.000236009 9 14 -0.000788095 -0.000260258 0.001020503 10 6 0.000051097 0.000302743 0.000157777 11 1 -0.000100623 -0.000006020 0.000060218 12 1 0.000006226 -0.000010460 -0.000009500 13 1 0.000028028 -0.000016979 -0.000014321 14 6 0.000034388 -0.000095896 -0.000135013 15 1 0.000020565 -0.000049974 0.000021311 16 1 0.000016950 0.000058718 -0.000025191 17 1 0.000024990 0.000020409 0.000019906 18 6 0.000020414 0.000072207 -0.000008196 19 6 -0.000003522 -0.000016627 0.000049678 20 6 0.000016935 -0.000008415 -0.000006142 21 6 0.000005356 0.000000945 -0.000007494 22 6 -0.000005052 -0.000006261 -0.000005704 23 6 0.000014276 -0.000010310 0.000009826 24 1 -0.000002572 0.000010895 0.000004545 25 1 0.000000996 0.000001250 0.000001914 26 1 0.000000563 0.000002233 -0.000000190 27 1 0.000002901 -0.000002272 0.000001633 28 1 0.000022337 0.000012448 -0.000010426 29 6 0.000110064 0.000176450 -0.000144084 30 1 -0.000059755 -0.000016762 -0.000002774 31 1 0.000070774 0.000013691 0.000048534 32 1 0.000020557 -0.000002687 -0.000005761 33 1 0.000000834 0.000108812 -0.000109223 34 1 0.000610370 0.001004731 -0.000498767 ------------------------------------------------------------------- Cartesian Forces: Max 0.009725560 RMS 0.001544614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004220965 RMS 0.000574211 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.00097 0.00172 0.00247 0.00252 Eigenvalues --- 0.00304 0.00873 0.01385 0.01899 0.01989 Eigenvalues --- 0.02088 0.02127 0.02138 0.02148 0.02157 Eigenvalues --- 0.02255 0.02446 0.02745 0.02928 0.03095 Eigenvalues --- 0.03234 0.03621 0.04513 0.04758 0.05370 Eigenvalues --- 0.05394 0.05459 0.05483 0.05713 0.05817 Eigenvalues --- 0.07144 0.07200 0.08885 0.10348 0.12411 Eigenvalues --- 0.13200 0.13508 0.14178 0.14930 0.15254 Eigenvalues --- 0.15754 0.15995 0.15999 0.16001 0.16004 Eigenvalues --- 0.16008 0.16020 0.16046 0.16086 0.16146 Eigenvalues --- 0.16267 0.16369 0.16804 0.16972 0.17359 Eigenvalues --- 0.17744 0.19078 0.19734 0.19837 0.20037 Eigenvalues --- 0.20625 0.21994 0.22001 0.23438 0.23849 Eigenvalues --- 0.28092 0.31703 0.33394 0.33832 0.33861 Eigenvalues --- 0.33896 0.33993 0.34026 0.34036 0.34096 Eigenvalues --- 0.34119 0.34144 0.34185 0.34307 0.34456 Eigenvalues --- 0.34526 0.34784 0.34945 0.35116 0.35125 Eigenvalues --- 0.35128 0.35154 0.35601 0.41362 0.41432 Eigenvalues --- 0.44637 0.45552 0.46205 0.46349 0.59043 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.72063988D-04 EMin= 8.65146810D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02918206 RMS(Int)= 0.00082952 Iteration 2 RMS(Cart)= 0.00105403 RMS(Int)= 0.00009126 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00009125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009125 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52680 0.00023 0.00000 -0.00044 -0.00044 2.52636 R2 2.83918 -0.00003 0.00000 0.00007 0.00007 2.83925 R3 2.06486 -0.00005 0.00000 -0.00029 -0.00029 2.06457 R4 2.87504 0.00041 0.00000 0.00370 0.00370 2.87874 R5 2.06585 0.00005 0.00000 -0.00018 -0.00018 2.06567 R6 2.08276 0.00008 0.00000 0.00039 0.00039 2.08315 R7 2.92098 -0.00154 0.00000 0.00020 0.00020 2.92118 R8 3.62350 0.00067 0.00000 -0.00138 -0.00138 3.62212 R9 2.07222 0.00008 0.00000 -0.00009 -0.00009 2.07214 R10 2.07182 -0.00005 0.00000 -0.00002 -0.00002 2.07180 R11 2.07234 -0.00018 0.00000 -0.00014 -0.00014 2.07221 R12 3.58135 0.00013 0.00000 -0.00060 -0.00060 3.58075 R13 3.58163 0.00001 0.00000 0.00030 0.00030 3.58193 R14 3.58210 0.00007 0.00000 -0.00025 -0.00025 3.58185 R15 2.07194 0.00003 0.00000 0.00009 0.00009 2.07203 R16 2.07224 0.00000 0.00000 -0.00002 -0.00002 2.07222 R17 2.07131 0.00000 0.00000 -0.00015 -0.00015 2.07117 R18 2.07176 -0.00003 0.00000 -0.00005 -0.00005 2.07171 R19 2.07212 0.00003 0.00000 0.00007 0.00007 2.07220 R20 2.07195 -0.00003 0.00000 -0.00008 -0.00008 2.07187 R21 2.66175 0.00003 0.00000 0.00004 0.00004 2.66178 R22 2.65816 0.00002 0.00000 -0.00009 -0.00009 2.65808 R23 2.63639 0.00001 0.00000 -0.00006 -0.00006 2.63633 R24 2.05755 0.00001 0.00000 0.00003 0.00003 2.05759 R25 2.63912 -0.00001 0.00000 0.00005 0.00005 2.63917 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63635 0.00000 0.00000 -0.00005 -0.00005 2.63631 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63964 0.00000 0.00000 0.00006 0.00006 2.63970 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05515 0.00000 0.00000 0.00002 0.00002 2.05517 R32 2.07649 -0.00002 0.00000 -0.00014 -0.00014 2.07634 R33 2.07645 -0.00005 0.00000 -0.00004 -0.00004 2.07641 R34 2.07044 -0.00002 0.00000 -0.00004 -0.00004 2.07040 A1 2.18611 -0.00004 0.00000 -0.00117 -0.00117 2.18494 A2 2.07379 0.00008 0.00000 0.00147 0.00147 2.07526 A3 2.02320 -0.00004 0.00000 -0.00027 -0.00027 2.02293 A4 2.17669 0.00028 0.00000 0.00255 0.00202 2.17871 A5 2.04144 0.00018 0.00000 0.00125 0.00072 2.04216 A6 2.05799 -0.00023 0.00000 0.00289 0.00236 2.06035 A7 1.88525 0.00034 0.00000 0.00115 0.00049 1.88574 A8 1.96232 -0.00074 0.00000 -0.00682 -0.00689 1.95543 A9 1.94259 0.00079 0.00000 0.01274 0.01265 1.95524 A10 1.92019 -0.00240 0.00000 -0.03364 -0.03365 1.88654 A11 1.78512 0.00210 0.00000 0.03252 0.03241 1.81753 A12 1.95883 0.00009 0.00000 -0.00349 -0.00337 1.95546 A13 1.93721 0.00047 0.00000 0.00271 0.00271 1.93992 A14 1.94531 -0.00001 0.00000 -0.00050 -0.00050 1.94481 A15 1.93959 -0.00068 0.00000 -0.00041 -0.00041 1.93918 A16 1.88558 -0.00016 0.00000 -0.00217 -0.00217 1.88341 A17 1.86969 0.00011 0.00000 -0.00009 -0.00009 1.86960 A18 1.88353 0.00028 0.00000 0.00037 0.00037 1.88390 A19 1.92726 0.00027 0.00000 -0.00154 -0.00154 1.92571 A20 1.90447 -0.00019 0.00000 0.00120 0.00120 1.90567 A21 1.90009 -0.00003 0.00000 -0.00015 -0.00015 1.89994 A22 1.91025 -0.00001 0.00000 0.00070 0.00070 1.91095 A23 1.91637 -0.00010 0.00000 0.00120 0.00120 1.91758 A24 1.90518 0.00006 0.00000 -0.00141 -0.00141 1.90377 A25 1.94210 0.00019 0.00000 0.00082 0.00082 1.94292 A26 1.93316 -0.00004 0.00000 -0.00103 -0.00103 1.93213 A27 1.95932 -0.00008 0.00000 -0.00034 -0.00034 1.95898 A28 1.87360 -0.00005 0.00000 0.00029 0.00029 1.87389 A29 1.87959 -0.00004 0.00000 0.00013 0.00013 1.87972 A30 1.87227 0.00003 0.00000 0.00016 0.00016 1.87243 A31 1.93767 -0.00009 0.00000 -0.00085 -0.00085 1.93683 A32 1.94874 0.00009 0.00000 -0.00091 -0.00091 1.94784 A33 1.94190 0.00003 0.00000 0.00236 0.00236 1.94427 A34 1.87648 -0.00002 0.00000 -0.00036 -0.00036 1.87612 A35 1.88222 0.00002 0.00000 -0.00041 -0.00041 1.88181 A36 1.87360 -0.00004 0.00000 0.00011 0.00011 1.87371 A37 2.10428 0.00004 0.00000 -0.00047 -0.00047 2.10381 A38 2.13301 -0.00001 0.00000 0.00041 0.00041 2.13342 A39 2.04587 -0.00004 0.00000 0.00006 0.00006 2.04593 A40 2.12265 0.00002 0.00000 0.00000 0.00000 2.12265 A41 2.09184 0.00001 0.00000 0.00000 0.00000 2.09184 A42 2.06868 -0.00003 0.00000 0.00000 0.00000 2.06869 A43 2.09387 -0.00001 0.00000 -0.00004 -0.00004 2.09384 A44 2.09371 0.00001 0.00000 0.00001 0.00001 2.09372 A45 2.09560 0.00000 0.00000 0.00002 0.00002 2.09563 A46 2.08745 0.00000 0.00000 0.00002 0.00002 2.08747 A47 2.09750 0.00000 0.00000 -0.00006 -0.00006 2.09744 A48 2.09823 0.00000 0.00000 0.00004 0.00004 2.09827 A49 2.09496 0.00001 0.00000 0.00002 0.00002 2.09498 A50 2.09571 -0.00001 0.00000 0.00004 0.00004 2.09574 A51 2.09252 0.00000 0.00000 -0.00006 -0.00006 2.09246 A52 2.12157 0.00001 0.00000 -0.00006 -0.00006 2.12151 A53 2.09039 0.00000 0.00000 0.00003 0.00003 2.09041 A54 2.07123 -0.00001 0.00000 0.00004 0.00004 2.07127 A55 1.94523 0.00011 0.00000 -0.00007 -0.00007 1.94517 A56 1.94231 -0.00012 0.00000 0.00025 0.00025 1.94256 A57 1.94546 0.00000 0.00000 -0.00013 -0.00013 1.94533 A58 1.85871 0.00000 0.00000 0.00004 0.00004 1.85876 A59 1.88458 -0.00003 0.00000 0.00008 0.00008 1.88467 A60 1.88388 0.00005 0.00000 -0.00019 -0.00019 1.88369 D1 3.06932 0.00118 0.00000 0.03071 0.03069 3.10001 D2 0.05822 -0.00097 0.00000 -0.03105 -0.03104 0.02718 D3 -0.08666 0.00105 0.00000 0.03397 0.03396 -0.05270 D4 -3.09776 -0.00110 0.00000 -0.02779 -0.02777 -3.12553 D5 2.09426 -0.00004 0.00000 0.00541 0.00541 2.09968 D6 -2.11686 -0.00005 0.00000 0.00560 0.00559 -2.11127 D7 -0.01276 -0.00008 0.00000 0.00544 0.00544 -0.00732 D8 -1.03331 0.00008 0.00000 0.00222 0.00222 -1.03109 D9 1.03875 0.00007 0.00000 0.00240 0.00240 1.04115 D10 -3.14033 0.00004 0.00000 0.00225 0.00225 -3.13808 D11 0.95992 -0.00422 0.00000 0.00000 0.00000 0.95992 D12 -1.16209 -0.00097 0.00000 0.04577 0.04576 -1.11633 D13 2.90637 -0.00115 0.00000 0.04559 0.04560 2.95197 D14 -2.31329 -0.00202 0.00000 0.06218 0.06220 -2.25109 D15 1.84788 0.00123 0.00000 0.10795 0.10796 1.95584 D16 -0.36685 0.00106 0.00000 0.10777 0.10780 -0.25905 D17 1.02843 -0.00080 0.00000 -0.01286 -0.01277 1.01566 D18 3.13111 -0.00069 0.00000 -0.01410 -0.01401 3.11709 D19 -1.05038 -0.00080 0.00000 -0.01426 -0.01416 -1.06455 D20 -1.07355 0.00092 0.00000 0.01353 0.01343 -1.06012 D21 1.02913 0.00104 0.00000 0.01229 0.01219 1.04132 D22 3.13083 0.00092 0.00000 0.01213 0.01204 -3.14032 D23 -3.04875 -0.00026 0.00000 -0.00401 -0.00401 -3.05276 D24 -0.94607 -0.00014 0.00000 -0.00526 -0.00525 -0.95132 D25 1.15563 -0.00026 0.00000 -0.00541 -0.00541 1.15022 D26 1.15546 -0.00072 0.00000 -0.00368 -0.00379 1.15166 D27 -0.94487 -0.00075 0.00000 -0.00435 -0.00445 -0.94932 D28 -3.02264 -0.00070 0.00000 -0.00325 -0.00336 -3.02599 D29 -3.11838 0.00112 0.00000 0.02036 0.02049 -3.09789 D30 1.06448 0.00109 0.00000 0.01970 0.01983 1.08431 D31 -1.01329 0.00115 0.00000 0.02079 0.02092 -0.99237 D32 -1.06118 -0.00044 0.00000 -0.00201 -0.00203 -1.06321 D33 3.12168 -0.00047 0.00000 -0.00267 -0.00269 3.11899 D34 1.04392 -0.00042 0.00000 -0.00158 -0.00160 1.04232 D35 -3.13553 0.00004 0.00000 0.00535 0.00535 -3.13018 D36 -1.05282 0.00008 0.00000 0.00557 0.00557 -1.04726 D37 1.03961 0.00003 0.00000 0.00484 0.00484 1.04444 D38 -1.03867 -0.00003 0.00000 0.00631 0.00630 -1.03237 D39 1.04404 0.00001 0.00000 0.00652 0.00652 1.05056 D40 3.13647 -0.00004 0.00000 0.00579 0.00579 -3.14093 D41 1.05232 -0.00003 0.00000 0.00574 0.00574 1.05807 D42 3.13503 0.00000 0.00000 0.00596 0.00596 3.14099 D43 -1.05572 -0.00005 0.00000 0.00523 0.00523 -1.05049 D44 3.12155 0.00011 0.00000 0.00367 0.00367 3.12523 D45 -1.06787 0.00009 0.00000 0.00204 0.00204 -1.06583 D46 1.02511 0.00013 0.00000 0.00318 0.00318 1.02829 D47 1.01081 -0.00010 0.00000 0.00440 0.00440 1.01521 D48 3.10457 -0.00012 0.00000 0.00276 0.00276 3.10734 D49 -1.08563 -0.00008 0.00000 0.00390 0.00390 -1.08173 D50 -1.08704 0.00000 0.00000 0.00336 0.00336 -1.08367 D51 1.00672 -0.00002 0.00000 0.00173 0.00173 1.00845 D52 3.09970 0.00002 0.00000 0.00287 0.00287 3.10257 D53 1.17572 -0.00016 0.00000 -0.01080 -0.01080 1.16492 D54 -1.95729 -0.00015 0.00000 -0.01177 -0.01177 -1.96907 D55 -2.99569 0.00009 0.00000 -0.01205 -0.01205 -3.00774 D56 0.15449 0.00010 0.00000 -0.01303 -0.01303 0.14146 D57 -0.90160 0.00005 0.00000 -0.01133 -0.01133 -0.91294 D58 2.24857 0.00006 0.00000 -0.01231 -0.01231 2.23626 D59 -3.13226 0.00001 0.00000 -0.00089 -0.00089 -3.13314 D60 0.01197 0.00001 0.00000 -0.00104 -0.00104 0.01092 D61 0.00117 0.00000 0.00000 0.00004 0.00004 0.00121 D62 -3.13779 0.00000 0.00000 -0.00012 -0.00012 -3.13791 D63 3.13303 -0.00001 0.00000 0.00096 0.00096 3.13399 D64 -0.01036 -0.00001 0.00000 0.00096 0.00096 -0.00940 D65 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00024 D66 3.13955 0.00000 0.00000 0.00002 0.00002 3.13957 D67 -0.00124 0.00000 0.00000 0.00002 0.00002 -0.00121 D68 -3.14081 0.00000 0.00000 -0.00012 -0.00012 -3.14092 D69 3.13776 0.00000 0.00000 0.00018 0.00018 3.13794 D70 -0.00181 0.00000 0.00000 0.00004 0.00004 -0.00177 D71 0.00035 0.00000 0.00000 -0.00015 -0.00015 0.00019 D72 -3.14026 0.00000 0.00000 -0.00009 -0.00009 -3.14034 D73 3.13991 0.00000 0.00000 -0.00001 -0.00001 3.13991 D74 -0.00069 0.00000 0.00000 0.00006 0.00006 -0.00063 D75 0.00055 0.00000 0.00000 0.00021 0.00021 0.00076 D76 -3.14029 0.00000 0.00000 0.00002 0.00002 -3.14027 D77 3.14116 0.00000 0.00000 0.00014 0.00014 3.14130 D78 0.00031 0.00000 0.00000 -0.00004 -0.00004 0.00027 D79 -0.00060 0.00000 0.00000 -0.00014 -0.00014 -0.00074 D80 -3.14042 0.00000 0.00000 -0.00014 -0.00014 -3.14056 D81 3.14025 0.00000 0.00000 0.00004 0.00004 3.14029 D82 0.00043 0.00000 0.00000 0.00004 0.00004 0.00047 Item Value Threshold Converged? Maximum Force 0.001542 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.136506 0.001800 NO RMS Displacement 0.029287 0.001200 NO Predicted change in Energy=-2.458458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052750 -0.444392 0.073508 2 6 0 0.071626 0.351437 1.140497 3 6 0 1.181618 0.247693 2.178662 4 1 0 2.148284 0.301919 1.651589 5 6 0 1.130333 -1.090450 2.950871 6 1 0 1.207495 -1.944675 2.267703 7 1 0 1.947737 -1.165068 3.677687 8 1 0 0.184060 -1.196503 3.494722 9 14 0 1.206169 1.758323 3.358198 10 6 0 -0.363715 1.791218 4.418786 11 1 0 -0.371803 2.656456 5.092248 12 1 0 -1.257177 1.860040 3.786755 13 1 0 -0.468210 0.889689 5.033255 14 6 0 1.309360 3.348504 2.331797 15 1 0 1.308487 4.233720 2.978538 16 1 0 2.224945 3.381397 1.729250 17 1 0 0.461045 3.435585 1.642709 18 6 0 2.734469 1.640302 4.473116 19 6 0 4.028151 1.762183 3.929463 20 6 0 5.168639 1.669018 4.727505 21 6 0 5.042927 1.451195 6.101262 22 6 0 3.773303 1.327896 6.666135 23 6 0 2.636963 1.421399 5.859145 24 1 0 1.658123 1.322966 6.322769 25 1 0 3.666440 1.159429 7.734995 26 1 0 5.929327 1.379205 6.726450 27 1 0 6.154429 1.767827 4.279511 28 1 0 4.153290 1.935751 2.861866 29 6 0 -1.171544 -0.382054 -0.927403 30 1 0 -0.794350 -0.181223 -1.939653 31 1 0 -1.713666 -1.336344 -0.980025 32 1 0 -1.893219 0.402232 -0.673551 33 1 0 0.712362 -1.201788 -0.112396 34 1 0 -0.719275 1.087740 1.305448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336891 0.000000 3 C 2.536596 1.523362 0.000000 4 H 2.809248 2.139200 1.102356 0.000000 5 C 3.177467 2.545064 1.545821 2.159409 0.000000 6 H 2.941693 2.798736 2.194328 2.512342 1.096528 7 H 4.184666 3.500987 2.197705 2.509450 1.096348 8 H 3.510905 2.819775 2.193818 3.082301 1.096564 9 Si 4.150424 2.860894 1.916745 2.433353 2.878745 10 C 4.896539 3.606892 3.128687 4.023124 3.562438 11 H 5.908029 4.596312 4.087082 4.871634 4.569596 12 H 4.533128 3.323294 3.336667 4.310898 3.886424 13 H 5.152812 3.966699 3.358987 4.315922 3.288254 14 C 4.619662 3.454503 3.107217 3.232361 4.485489 15 H 5.672468 4.469937 4.067469 4.233805 5.327221 16 H 4.750373 3.763519 3.333257 3.081411 4.763187 17 H 4.216705 3.148941 3.311967 3.559033 4.758594 18 C 5.609910 4.456260 3.100842 3.177403 3.513899 19 C 6.032505 5.042086 3.669024 3.294690 4.182405 20 C 7.306785 6.370415 4.940962 4.522473 5.203750 21 C 8.117450 7.108621 5.634263 5.431333 5.629682 22 C 7.825754 6.722243 5.293494 5.370194 5.161092 23 C 6.647505 5.476441 4.128144 4.381275 4.127636 24 H 6.715944 5.506068 4.307771 4.806528 4.180052 25 H 8.666199 7.554002 6.154546 6.328345 5.863586 26 H 9.130848 8.159156 6.671089 6.419583 6.586694 27 H 7.817509 6.989997 5.608317 5.010394 5.930984 28 H 5.579498 4.704587 3.485275 2.855560 4.278327 29 C 1.502467 2.521842 3.947352 4.259140 4.565246 30 H 2.161491 3.243604 4.587912 4.667927 5.333697 31 H 2.159664 3.245379 4.568276 4.952167 4.858059 32 H 2.159212 2.674690 4.196859 4.663699 4.950394 33 H 1.092523 2.095899 2.751390 2.726656 3.093655 34 H 2.075900 1.093104 2.254235 2.993363 3.297419 6 7 8 9 10 6 H 0.000000 7 H 1.773077 0.000000 8 H 1.764300 1.773421 0.000000 9 Si 3.860230 3.032855 3.129591 0.000000 10 C 4.588328 3.825136 3.174969 1.894852 0.000000 11 H 5.625179 4.688848 4.207893 2.510691 1.096473 12 H 4.781002 4.408474 3.391887 2.502415 1.096574 13 H 4.299987 3.449115 2.672965 2.522675 1.096014 14 C 5.294547 4.753028 4.824498 1.895475 3.095132 15 H 6.219971 5.481273 5.569389 2.506432 3.291867 16 H 5.449053 4.954149 5.314063 2.515104 4.057516 17 H 5.467632 5.245702 4.996289 2.512234 3.330281 18 C 4.477449 3.020223 3.938185 1.895434 3.102333 19 C 4.945538 3.600043 4.870304 2.879226 4.419137 20 C 5.899159 4.416828 5.880221 4.193345 5.542309 21 C 6.398332 4.722155 6.116612 4.726462 5.672576 22 C 6.053040 4.298648 5.414159 4.209262 4.730768 23 C 5.125650 3.453057 4.296585 2.900935 3.348950 24 H 5.227246 3.642889 4.064288 3.030260 2.816423 25 H 6.750789 4.981864 5.971374 5.056477 5.257238 26 H 7.295499 5.623285 7.077176 5.813525 6.715463 27 H 6.504014 5.163363 6.711814 5.033307 6.519673 28 H 4.907998 3.891671 5.095714 2.993885 4.779981 29 C 4.279055 5.616928 4.696400 5.348000 5.827300 30 H 4.981866 6.327836 5.614313 5.985912 6.671261 31 H 4.410327 5.927014 4.862538 6.076395 6.383665 32 H 4.875795 6.011876 4.923976 5.263097 5.495504 33 H 2.542029 3.986506 3.645604 4.588151 5.536031 34 H 3.719397 4.220854 3.290395 2.893233 3.211569 11 12 13 14 15 11 H 0.000000 12 H 1.767054 0.000000 13 H 1.770378 1.765733 0.000000 14 C 3.305349 3.304473 4.062438 0.000000 15 H 3.127125 3.587507 4.308254 1.096303 0.000000 16 H 4.310267 4.321230 4.937423 1.096558 1.768352 17 H 3.633180 3.167264 4.340611 1.096386 1.771896 18 C 3.326383 4.056182 3.336814 3.087740 3.315570 19 C 4.638038 5.288160 4.711356 3.529982 3.795961 20 C 5.639555 6.497124 5.698676 4.842946 4.953519 21 C 5.638268 6.724241 5.641681 5.634552 5.607128 22 C 4.628617 5.820630 4.566044 5.379624 5.302594 23 C 3.341582 4.433005 3.256825 4.233019 4.239327 24 H 2.722678 3.901127 2.524256 4.489131 4.447315 25 H 5.052981 6.349919 4.946463 6.288277 6.134745 26 H 6.633719 7.779386 6.635888 6.673470 6.599035 27 H 6.636408 7.428540 6.722991 5.455897 5.590733 28 H 5.096125 5.489472 5.212239 3.219438 3.658849 29 C 6.790311 5.220880 6.135263 5.540246 6.535464 30 H 7.594643 6.096942 7.062200 5.927045 6.935578 31 H 7.390233 5.757381 6.531916 6.484956 7.471896 32 H 6.375004 4.735407 5.902195 5.288587 6.186192 33 H 6.568850 5.334534 5.678535 5.199582 6.281241 34 H 4.113570 2.653802 3.741497 3.206214 4.099785 16 17 18 19 20 16 H 0.000000 17 H 1.766853 0.000000 18 C 3.289350 4.050024 0.000000 19 C 3.273277 4.555629 1.408555 0.000000 20 C 4.537302 5.898997 2.447596 1.395086 0.000000 21 C 5.548080 6.694037 2.831184 2.417270 1.396588 22 C 5.566607 6.375595 2.446652 2.782612 2.412802 23 C 4.589922 5.154599 1.406593 2.403167 2.784117 24 H 5.065455 5.272486 2.163432 3.396742 3.871478 25 H 6.563842 7.250613 3.426320 3.869913 3.400188 26 H 6.534770 7.744367 3.918266 3.403569 2.158337 27 H 4.954621 6.492207 3.427808 2.154906 1.087310 28 H 2.662935 4.167555 2.167133 1.088828 2.140722 29 C 5.723417 4.883153 6.965088 7.431267 8.739726 30 H 5.938793 5.243151 7.542819 7.840910 9.134092 31 H 6.716391 5.863395 7.640881 8.165317 9.432615 32 H 5.622113 4.484289 7.031109 7.622325 8.980312 33 H 5.165768 4.964754 5.761363 6.009677 7.178063 34 H 3.756182 2.649391 4.718875 5.466112 6.834902 21 22 23 24 25 21 C 0.000000 22 C 1.395073 0.000000 23 C 2.418300 1.396870 0.000000 24 H 3.394467 2.142874 1.087549 0.000000 25 H 2.156137 1.087319 2.155752 2.460582 0.000000 26 H 1.087082 2.157477 3.404946 4.290606 2.487191 27 H 2.157422 3.399893 3.871411 4.958787 4.301233 28 H 3.394103 3.871219 3.398159 4.310360 4.958536 29 C 9.559424 9.221564 7.988391 7.967377 10.040886 30 H 10.069504 9.859031 8.669692 8.748990 10.737542 31 H 10.176765 9.781041 8.561972 8.471817 10.541632 32 H 9.752361 9.318654 8.014822 7.899891 10.108749 33 H 8.025065 7.856026 6.800331 6.977119 8.711112 34 H 7.505658 6.998421 5.666729 5.557055 7.783232 26 27 28 29 30 26 H 0.000000 27 H 2.487813 0.000000 28 H 4.289412 2.458143 0.000000 29 C 10.588005 9.241418 6.934308 0.000000 30 H 11.078994 9.526926 7.212164 1.098753 0.000000 31 H 11.188356 9.960196 7.738727 1.098788 1.760775 32 H 10.812341 9.547895 7.170155 1.095609 1.775091 33 H 8.980427 7.597602 5.525430 2.210272 2.578876 34 H 8.583479 7.520330 5.184925 2.711174 3.485195 31 32 33 34 31 H 0.000000 32 H 1.774489 0.000000 33 H 2.580018 3.110760 0.000000 34 H 3.476835 2.400938 3.049886 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889780 0.2921300 0.2831900 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.4425350426 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003267 0.001354 0.002232 Rot= 1.000000 -0.000308 -0.000294 -0.000545 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937622124 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366499 0.001480355 -0.001358479 2 6 -0.002036954 -0.003124298 0.002050814 3 6 0.000601604 0.004185781 -0.000480728 4 1 0.000000155 -0.002671532 -0.000250109 5 6 0.000030688 -0.000082440 0.000031788 6 1 0.000007467 0.000015172 0.000037437 7 1 0.000014652 0.000021540 -0.000030976 8 1 0.000012079 0.000013648 -0.000022187 9 14 -0.000125076 -0.000055608 0.000044710 10 6 0.000016393 0.000165872 0.000030003 11 1 -0.000015807 -0.000029409 -0.000004643 12 1 -0.000015613 -0.000031774 0.000003398 13 1 0.000000200 -0.000038563 -0.000006942 14 6 0.000071741 -0.000009412 -0.000036531 15 1 -0.000020261 0.000014216 0.000002963 16 1 -0.000010800 0.000013412 0.000000450 17 1 -0.000020919 0.000010344 0.000009064 18 6 0.000018377 -0.000014290 -0.000003293 19 6 -0.000009680 -0.000001914 -0.000002871 20 6 0.000006593 -0.000008433 0.000015150 21 6 0.000012409 0.000014768 -0.000015453 22 6 -0.000022676 -0.000006653 -0.000001084 23 6 0.000002158 0.000010120 0.000007337 24 1 -0.000003746 -0.000005422 -0.000001427 25 1 0.000004960 0.000000288 0.000002398 26 1 -0.000003013 -0.000001060 0.000004748 27 1 0.000000389 -0.000002663 0.000002838 28 1 -0.000002283 -0.000005859 0.000000891 29 6 -0.000012897 -0.000023402 0.000000058 30 1 0.000000201 0.000005785 -0.000009566 31 1 0.000009086 -0.000001524 -0.000011709 32 1 0.000023755 0.000022095 -0.000015156 33 1 -0.000042483 0.000021802 -0.000095874 34 1 0.000142803 0.000119059 0.000102982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004185781 RMS 0.000696418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002068732 RMS 0.000252680 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-04 DEPred=-2.46D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.9986D-01 6.1023D-01 Trust test= 1.00D+00 RLast= 2.03D-01 DXMaxT set to 6.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00097 0.00172 0.00247 0.00252 Eigenvalues --- 0.00304 0.00867 0.01386 0.01889 0.01989 Eigenvalues --- 0.02088 0.02127 0.02138 0.02148 0.02157 Eigenvalues --- 0.02255 0.02445 0.02735 0.02922 0.03094 Eigenvalues --- 0.03233 0.03724 0.04477 0.04747 0.05366 Eigenvalues --- 0.05389 0.05456 0.05480 0.05713 0.05816 Eigenvalues --- 0.07143 0.07201 0.08888 0.10328 0.12398 Eigenvalues --- 0.13194 0.13504 0.14188 0.14910 0.15233 Eigenvalues --- 0.15763 0.15996 0.15999 0.16001 0.16003 Eigenvalues --- 0.16008 0.16021 0.16042 0.16087 0.16146 Eigenvalues --- 0.16314 0.16366 0.16805 0.16998 0.17334 Eigenvalues --- 0.17719 0.19110 0.19734 0.19834 0.20034 Eigenvalues --- 0.20655 0.21994 0.22001 0.23438 0.23845 Eigenvalues --- 0.28126 0.31734 0.33398 0.33830 0.33862 Eigenvalues --- 0.33896 0.33994 0.34027 0.34036 0.34096 Eigenvalues --- 0.34119 0.34147 0.34184 0.34308 0.34457 Eigenvalues --- 0.34526 0.34784 0.34945 0.35116 0.35125 Eigenvalues --- 0.35128 0.35154 0.35602 0.41362 0.41432 Eigenvalues --- 0.44637 0.45552 0.46204 0.46349 0.59029 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.12605279D-06 EMin= 8.65056082D-04 Quartic linear search produced a step of 0.04600. Iteration 1 RMS(Cart)= 0.00404838 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 0.00017 -0.00002 0.00019 0.00017 2.52653 R2 2.83925 0.00001 0.00000 0.00000 0.00000 2.83926 R3 2.06457 -0.00003 -0.00001 -0.00004 -0.00005 2.06452 R4 2.87874 -0.00015 0.00017 -0.00063 -0.00046 2.87827 R5 2.06567 -0.00001 -0.00001 0.00004 0.00003 2.06570 R6 2.08315 -0.00001 0.00002 -0.00003 -0.00001 2.08314 R7 2.92118 0.00003 0.00001 0.00027 0.00028 2.92146 R8 3.62212 0.00004 -0.00006 0.00034 0.00027 3.62240 R9 2.07214 -0.00003 0.00000 -0.00009 -0.00009 2.07205 R10 2.07180 -0.00001 0.00000 -0.00006 -0.00006 2.07173 R11 2.07221 -0.00002 -0.00001 -0.00006 -0.00006 2.07214 R12 3.58075 0.00003 -0.00003 0.00010 0.00007 3.58082 R13 3.58193 0.00004 0.00001 0.00016 0.00017 3.58210 R14 3.58185 0.00001 -0.00001 0.00012 0.00011 3.58196 R15 2.07203 -0.00003 0.00000 -0.00009 -0.00009 2.07194 R16 2.07222 0.00001 0.00000 0.00002 0.00002 2.07224 R17 2.07117 0.00003 -0.00001 0.00010 0.00009 2.07125 R18 2.07171 0.00001 0.00000 0.00006 0.00005 2.07177 R19 2.07220 -0.00001 0.00000 -0.00006 -0.00005 2.07214 R20 2.07187 0.00001 0.00000 0.00004 0.00004 2.07191 R21 2.66178 -0.00001 0.00000 -0.00003 -0.00003 2.66176 R22 2.65808 0.00000 0.00000 0.00002 0.00002 2.65810 R23 2.63633 0.00001 0.00000 0.00003 0.00003 2.63636 R24 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R25 2.63917 -0.00001 0.00000 -0.00004 -0.00004 2.63913 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63631 0.00001 0.00000 0.00003 0.00003 2.63634 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 -0.00001 0.00000 -0.00003 -0.00002 2.63968 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05517 0.00000 0.00000 -0.00001 -0.00001 2.05516 R32 2.07634 0.00001 -0.00001 0.00002 0.00001 2.07636 R33 2.07641 0.00000 0.00000 0.00000 0.00000 2.07640 R34 2.07040 0.00000 0.00000 0.00001 0.00001 2.07041 A1 2.18494 -0.00003 -0.00005 -0.00003 -0.00008 2.18486 A2 2.07526 0.00011 0.00007 0.00065 0.00072 2.07598 A3 2.02293 -0.00008 -0.00001 -0.00064 -0.00065 2.02228 A4 2.17871 0.00033 0.00009 0.00177 0.00184 2.18055 A5 2.04216 0.00009 0.00003 0.00042 0.00042 2.04258 A6 2.06035 -0.00036 0.00011 -0.00205 -0.00197 2.05838 A7 1.88574 0.00002 0.00002 0.00040 0.00040 1.88614 A8 1.95543 -0.00010 -0.00032 0.00097 0.00065 1.95607 A9 1.95524 0.00012 0.00058 -0.00140 -0.00082 1.95442 A10 1.88654 -0.00077 -0.00155 0.00013 -0.00141 1.88513 A11 1.81753 0.00079 0.00149 0.00030 0.00178 1.81931 A12 1.95546 -0.00004 -0.00015 -0.00037 -0.00052 1.95495 A13 1.93992 0.00004 0.00012 0.00020 0.00032 1.94025 A14 1.94481 -0.00005 -0.00002 -0.00049 -0.00052 1.94429 A15 1.93918 -0.00001 -0.00002 0.00015 0.00013 1.93931 A16 1.88341 0.00000 -0.00010 -0.00012 -0.00022 1.88319 A17 1.86960 0.00000 0.00000 0.00005 0.00005 1.86965 A18 1.88390 0.00003 0.00002 0.00023 0.00024 1.88414 A19 1.92571 0.00004 -0.00007 0.00024 0.00017 1.92589 A20 1.90567 -0.00001 0.00006 -0.00011 -0.00005 1.90562 A21 1.89994 -0.00002 -0.00001 0.00003 0.00002 1.89996 A22 1.91095 -0.00002 0.00003 -0.00001 0.00002 1.91097 A23 1.91758 -0.00001 0.00006 -0.00018 -0.00012 1.91746 A24 1.90377 0.00002 -0.00006 0.00002 -0.00004 1.90373 A25 1.94292 0.00004 0.00004 0.00044 0.00048 1.94340 A26 1.93213 0.00002 -0.00005 0.00025 0.00020 1.93233 A27 1.95898 -0.00004 -0.00002 -0.00060 -0.00062 1.95836 A28 1.87389 -0.00001 0.00001 0.00016 0.00018 1.87407 A29 1.87972 0.00000 0.00001 0.00003 0.00004 1.87976 A30 1.87243 -0.00001 0.00001 -0.00028 -0.00028 1.87215 A31 1.93683 0.00000 -0.00004 -0.00016 -0.00020 1.93662 A32 1.94784 0.00003 -0.00004 0.00032 0.00028 1.94812 A33 1.94427 -0.00001 0.00011 -0.00019 -0.00008 1.94419 A34 1.87612 -0.00001 -0.00002 0.00010 0.00009 1.87621 A35 1.88181 -0.00001 -0.00002 -0.00025 -0.00027 1.88154 A36 1.87371 0.00000 0.00001 0.00018 0.00019 1.87389 A37 2.10381 0.00001 -0.00002 0.00010 0.00008 2.10389 A38 2.13342 -0.00002 0.00002 -0.00011 -0.00009 2.13333 A39 2.04593 0.00000 0.00000 0.00001 0.00002 2.04595 A40 2.12265 0.00000 0.00000 0.00001 0.00001 2.12266 A41 2.09184 0.00000 0.00000 -0.00003 -0.00003 2.09181 A42 2.06869 0.00000 0.00000 0.00003 0.00003 2.06872 A43 2.09384 0.00000 0.00000 -0.00002 -0.00002 2.09382 A44 2.09372 0.00000 0.00000 0.00003 0.00003 2.09374 A45 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09562 A46 2.08747 0.00000 0.00000 0.00001 0.00001 2.08748 A47 2.09744 0.00000 0.00000 0.00003 0.00003 2.09747 A48 2.09827 -0.00001 0.00000 -0.00004 -0.00004 2.09823 A49 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A50 2.09574 -0.00001 0.00000 -0.00007 -0.00006 2.09568 A51 2.09246 0.00001 0.00000 0.00005 0.00005 2.09252 A52 2.12151 0.00000 0.00000 -0.00003 -0.00003 2.12148 A53 2.09041 0.00000 0.00000 0.00001 0.00001 2.09043 A54 2.07127 0.00000 0.00000 0.00001 0.00001 2.07128 A55 1.94517 0.00000 0.00000 -0.00028 -0.00028 1.94488 A56 1.94256 0.00001 0.00001 0.00022 0.00023 1.94279 A57 1.94533 -0.00001 -0.00001 0.00006 0.00006 1.94539 A58 1.85876 -0.00001 0.00000 -0.00003 -0.00002 1.85873 A59 1.88467 -0.00001 0.00000 -0.00020 -0.00020 1.88447 A60 1.88369 0.00002 -0.00001 0.00023 0.00022 1.88391 D1 3.10001 0.00056 0.00141 0.00209 0.00350 3.10351 D2 0.02718 -0.00051 -0.00143 -0.00022 -0.00165 0.02554 D3 -0.05270 0.00053 0.00156 0.00077 0.00233 -0.05037 D4 -3.12553 -0.00055 -0.00128 -0.00154 -0.00282 -3.12835 D5 2.09968 -0.00002 0.00025 0.00052 0.00077 2.10045 D6 -2.11127 -0.00002 0.00026 0.00045 0.00071 -2.11056 D7 -0.00732 0.00000 0.00025 0.00093 0.00118 -0.00613 D8 -1.03109 0.00001 0.00010 0.00180 0.00190 -1.02919 D9 1.04115 0.00001 0.00011 0.00173 0.00184 1.04298 D10 -3.13808 0.00004 0.00010 0.00221 0.00231 -3.13577 D11 0.95992 -0.00207 0.00000 0.00000 0.00000 0.95993 D12 -1.11633 -0.00107 0.00210 -0.00100 0.00111 -1.11522 D13 2.95197 -0.00104 0.00210 -0.00016 0.00194 2.95391 D14 -2.25109 -0.00096 0.00286 0.00242 0.00528 -2.24581 D15 1.95584 0.00003 0.00497 0.00142 0.00638 1.96223 D16 -0.25905 0.00007 0.00496 0.00226 0.00722 -0.25182 D17 1.01566 -0.00019 -0.00059 0.00070 0.00011 1.01577 D18 3.11709 -0.00020 -0.00064 0.00034 -0.00030 3.11680 D19 -1.06455 -0.00020 -0.00065 0.00040 -0.00025 -1.06480 D20 -1.06012 0.00034 0.00062 -0.00047 0.00015 -1.05997 D21 1.04132 0.00033 0.00056 -0.00082 -0.00026 1.04105 D22 -3.14032 0.00033 0.00055 -0.00076 -0.00021 -3.14054 D23 -3.05276 -0.00013 -0.00018 -0.00071 -0.00089 -3.05365 D24 -0.95132 -0.00015 -0.00024 -0.00106 -0.00130 -0.95262 D25 1.15022 -0.00015 -0.00025 -0.00100 -0.00125 1.14897 D26 1.15166 -0.00021 -0.00017 -0.00242 -0.00260 1.14906 D27 -0.94932 -0.00021 -0.00020 -0.00249 -0.00270 -0.95202 D28 -3.02599 -0.00021 -0.00015 -0.00247 -0.00263 -3.02862 D29 -3.09789 0.00033 0.00094 -0.00244 -0.00150 -3.09939 D30 1.08431 0.00034 0.00091 -0.00251 -0.00160 1.08271 D31 -0.99237 0.00033 0.00096 -0.00249 -0.00152 -0.99389 D32 -1.06321 -0.00014 -0.00009 -0.00229 -0.00239 -1.06559 D33 3.11899 -0.00014 -0.00012 -0.00236 -0.00249 3.11651 D34 1.04232 -0.00014 -0.00007 -0.00234 -0.00241 1.03991 D35 -3.13018 -0.00001 0.00025 0.00089 0.00114 -3.12904 D36 -1.04726 0.00002 0.00026 0.00155 0.00181 -1.04545 D37 1.04444 -0.00001 0.00022 0.00096 0.00118 1.04562 D38 -1.03237 -0.00001 0.00029 0.00090 0.00119 -1.03117 D39 1.05056 0.00002 0.00030 0.00156 0.00186 1.05242 D40 -3.14093 -0.00001 0.00027 0.00097 0.00124 -3.13969 D41 1.05807 0.00000 0.00026 0.00082 0.00108 1.05915 D42 3.14099 0.00002 0.00027 0.00148 0.00175 -3.14044 D43 -1.05049 -0.00001 0.00024 0.00088 0.00112 -1.04937 D44 3.12523 0.00000 0.00017 -0.00109 -0.00092 3.12431 D45 -1.06583 0.00002 0.00009 -0.00085 -0.00076 -1.06659 D46 1.02829 0.00003 0.00015 -0.00053 -0.00038 1.02791 D47 1.01521 -0.00003 0.00020 -0.00131 -0.00111 1.01410 D48 3.10734 -0.00002 0.00013 -0.00108 -0.00095 3.10639 D49 -1.08173 0.00000 0.00018 -0.00075 -0.00057 -1.08230 D50 -1.08367 -0.00001 0.00015 -0.00110 -0.00095 -1.08462 D51 1.00845 0.00000 0.00008 -0.00087 -0.00079 1.00766 D52 3.10257 0.00001 0.00013 -0.00055 -0.00041 3.10216 D53 1.16492 -0.00002 -0.00050 -0.00265 -0.00314 1.16177 D54 -1.96907 -0.00002 -0.00054 -0.00303 -0.00357 -1.97263 D55 -3.00774 0.00001 -0.00055 -0.00244 -0.00299 -3.01073 D56 0.14146 0.00001 -0.00060 -0.00282 -0.00342 0.13805 D57 -0.91294 -0.00001 -0.00052 -0.00254 -0.00307 -0.91600 D58 2.23626 -0.00001 -0.00057 -0.00292 -0.00349 2.23277 D59 -3.13314 0.00000 -0.00004 -0.00051 -0.00055 -3.13369 D60 0.01092 0.00000 -0.00005 -0.00061 -0.00066 0.01026 D61 0.00121 0.00000 0.00000 -0.00015 -0.00015 0.00107 D62 -3.13791 0.00000 -0.00001 -0.00025 -0.00026 -3.13817 D63 3.13399 0.00001 0.00004 0.00057 0.00061 3.13460 D64 -0.00940 0.00001 0.00004 0.00069 0.00073 -0.00866 D65 -0.00024 0.00000 0.00000 0.00020 0.00020 -0.00003 D66 3.13957 0.00000 0.00000 0.00032 0.00032 3.13989 D67 -0.00121 0.00000 0.00000 -0.00009 -0.00009 -0.00130 D68 -3.14092 0.00000 -0.00001 -0.00007 -0.00008 -3.14100 D69 3.13794 0.00000 0.00001 0.00001 0.00002 3.13796 D70 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 D71 0.00019 0.00000 -0.00001 0.00028 0.00027 0.00047 D72 -3.14034 0.00000 0.00000 0.00000 -0.00001 -3.14035 D73 3.13991 0.00000 0.00000 0.00026 0.00026 3.14017 D74 -0.00063 0.00000 0.00000 -0.00002 -0.00002 -0.00065 D75 0.00076 0.00000 0.00001 -0.00023 -0.00022 0.00054 D76 -3.14027 0.00000 0.00000 -0.00025 -0.00024 -3.14051 D77 3.14130 0.00000 0.00001 0.00006 0.00006 3.14136 D78 0.00027 0.00000 0.00000 0.00004 0.00004 0.00031 D79 -0.00074 0.00000 -0.00001 -0.00002 -0.00002 -0.00077 D80 -3.14056 0.00000 -0.00001 -0.00014 -0.00014 -3.14071 D81 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D82 0.00047 0.00000 0.00000 -0.00012 -0.00012 0.00035 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.015151 0.001800 NO RMS Displacement 0.004045 0.001200 NO Predicted change in Energy=-2.025079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055976 -0.445402 0.073844 2 6 0 0.072094 0.349788 1.140982 3 6 0 1.183902 0.247003 2.176937 4 1 0 2.149757 0.301374 1.648408 5 6 0 1.136389 -1.091330 2.949358 6 1 0 1.213611 -1.945632 2.266370 7 1 0 1.955755 -1.164214 3.674088 8 1 0 0.191595 -1.198917 3.495408 9 14 0 1.206638 1.757257 3.357224 10 6 0 -0.363923 1.788929 4.416914 11 1 0 -0.373887 2.654367 5.090017 12 1 0 -1.257270 1.855633 3.784477 13 1 0 -0.467106 0.887383 5.031663 14 6 0 1.309661 3.347959 2.331446 15 1 0 1.306811 4.232855 2.978665 16 1 0 2.225946 3.382251 1.730094 17 1 0 0.461976 3.434524 1.641485 18 6 0 2.734259 1.639778 4.473227 19 6 0 4.028398 1.758956 3.930100 20 6 0 5.168296 1.666756 4.729125 21 6 0 5.041464 1.452765 6.103361 22 6 0 3.771345 1.331977 6.667702 23 6 0 2.635622 1.424421 5.859743 24 1 0 1.656397 1.327862 6.322936 25 1 0 3.663697 1.166270 7.736917 26 1 0 5.927362 1.381524 6.729347 27 1 0 6.154480 1.763343 4.281520 28 1 0 4.154363 1.929501 2.862106 29 6 0 -1.175563 -0.378972 -0.925919 30 1 0 -0.798350 -0.179892 -1.938516 31 1 0 -1.721573 -1.331074 -0.977929 32 1 0 -1.893720 0.408459 -0.671816 33 1 0 0.706587 -1.204790 -0.114238 34 1 0 -0.715164 1.089916 1.306367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336980 0.000000 3 C 2.537661 1.523116 0.000000 4 H 2.811082 2.139277 1.102349 0.000000 5 C 3.179236 2.545539 1.545971 2.158474 0.000000 6 H 2.944437 2.799734 2.194659 2.511430 1.096481 7 H 4.186348 3.501001 2.197442 2.507781 1.096315 8 H 3.512290 2.820654 2.194020 3.081668 1.096531 9 Si 4.150481 2.860050 1.916890 2.434979 2.878496 10 C 4.893806 3.604576 3.129026 4.024430 3.563783 11 H 5.905220 4.594002 4.087560 4.873400 4.570951 12 H 4.528428 3.320066 3.336345 4.311188 3.887366 13 H 5.150274 3.964485 3.359372 4.317151 3.289756 14 C 4.620749 3.455113 3.107349 3.233262 4.485435 15 H 5.672854 4.469878 4.067542 4.235173 5.326993 16 H 4.754078 3.765894 3.333962 3.082901 4.763052 17 H 4.216586 3.149302 3.311824 3.558831 4.759067 18 C 5.611413 4.455900 3.101028 3.180027 3.512024 19 C 6.034238 5.041555 3.667525 3.295445 4.177284 20 C 7.309300 6.370278 4.940117 4.524010 5.199123 21 C 8.120469 7.108896 5.634843 5.434545 5.627590 22 C 7.828565 6.722632 5.295186 5.374477 5.161539 23 C 6.649629 5.476606 4.129996 4.385504 4.128806 24 H 6.717726 5.506295 4.310547 4.811268 4.183769 25 H 8.669265 7.554641 6.156932 6.333246 5.865557 26 H 9.134207 8.159563 6.671731 6.422848 6.584584 27 H 7.820030 6.989745 5.606711 5.010833 5.924952 28 H 5.580460 4.703476 3.481939 2.853474 4.270972 29 C 1.502469 2.521869 3.947991 4.260021 4.568408 30 H 2.161297 3.243693 4.587866 4.667866 5.335283 31 H 2.159827 3.245354 4.570042 4.954767 4.863024 32 H 2.159256 2.674715 4.196810 4.663111 4.954172 33 H 1.092496 2.096396 2.754091 2.730969 3.095679 34 H 2.076257 1.093122 2.252742 2.991080 3.299318 6 7 8 9 10 6 H 0.000000 7 H 1.772869 0.000000 8 H 1.764266 1.773524 0.000000 9 Si 3.860234 3.032586 3.128637 0.000000 10 C 4.589162 3.828022 3.175689 1.894890 0.000000 11 H 5.626111 4.691870 4.208365 2.511062 1.096425 12 H 4.781163 4.410804 3.393088 2.502612 1.096584 13 H 4.300888 3.452871 2.673315 2.522270 1.096060 14 C 5.294863 4.751824 4.824827 1.895565 3.095260 15 H 6.220110 5.480247 5.569100 2.506377 3.291305 16 H 5.449656 4.952016 5.314321 2.515382 4.057721 17 H 5.468228 5.245116 4.997891 2.512271 3.330631 18 C 4.476355 3.017792 3.934394 1.895491 3.102280 19 C 4.941154 3.592537 4.864054 2.879326 4.419318 20 C 5.895256 4.409979 5.873813 4.193451 5.542368 21 C 6.397192 4.719274 6.111797 4.726507 5.672329 22 C 6.054457 4.299891 5.411421 4.209257 4.730252 23 C 5.127544 3.455480 4.294793 2.900926 3.348415 24 H 5.231401 3.649172 4.065116 3.030200 2.815527 25 H 6.753795 4.985459 5.969924 5.056492 5.256600 26 H 7.294354 5.620415 7.072203 5.813573 6.715176 27 H 6.498425 5.154499 6.704398 5.033439 6.519859 28 H 4.900978 3.881272 5.088379 2.993976 4.780387 29 C 4.284073 5.619771 4.699954 5.346370 5.822751 30 H 4.984665 6.328926 5.616577 5.984763 6.667569 31 H 4.417970 5.932271 4.867075 6.075011 6.378242 32 H 4.881617 6.014868 4.929295 5.259718 5.490096 33 H 2.544251 3.989171 3.646203 4.590733 5.535313 34 H 3.722409 4.221494 3.294369 2.888716 3.207413 11 12 13 14 15 11 H 0.000000 12 H 1.767138 0.000000 13 H 1.770402 1.765600 0.000000 14 C 3.305317 3.305673 4.062328 0.000000 15 H 3.126369 3.588180 4.307408 1.096331 0.000000 16 H 4.310224 4.322482 4.937332 1.096530 1.768408 17 H 3.633137 3.168772 4.341017 1.096407 1.771759 18 C 3.327219 4.056263 3.335668 3.087813 3.315927 19 C 4.639750 5.288558 4.709844 3.531594 3.799006 20 C 5.641047 6.497379 5.697078 4.844004 4.955809 21 C 5.638859 6.724104 5.640260 5.634311 5.607161 22 C 4.628255 5.820152 4.564948 5.378400 5.300756 23 C 3.341015 4.432525 3.255924 4.231672 4.237175 24 H 2.720617 3.900227 2.524018 4.486983 4.443574 25 H 5.051989 6.349246 4.945675 6.286523 6.131869 26 H 6.634250 7.779202 6.634420 6.673198 6.599031 27 H 6.638311 7.428971 6.721266 5.457662 5.594267 28 H 5.098438 5.490173 5.210659 3.222725 3.664366 29 C 6.784933 5.214208 6.131750 5.538662 6.532756 30 H 7.590353 6.091519 7.059192 5.926383 6.934170 31 H 7.383763 5.749015 6.527667 6.483339 7.468805 32 H 6.368100 4.728416 5.898667 5.284116 6.180243 33 H 6.568469 5.331313 5.677592 5.203133 6.284450 34 H 4.108526 2.649760 3.739035 3.201478 4.094268 16 17 18 19 20 16 H 0.000000 17 H 1.766968 0.000000 18 C 3.289281 4.050079 0.000000 19 C 3.274743 4.556825 1.408541 0.000000 20 C 4.538119 5.899828 2.447601 1.395101 0.000000 21 C 5.547568 6.693834 2.831167 2.417254 1.396568 22 C 5.565235 6.374596 2.446632 2.782597 2.412805 23 C 4.588565 5.153537 1.406604 2.403177 2.784145 24 H 5.063506 5.270735 2.163447 3.396748 3.871501 25 H 6.561983 7.249158 3.426330 3.869901 3.400165 26 H 6.534211 7.744133 3.918250 3.403572 2.158340 27 H 4.956210 6.493631 3.427818 2.154934 1.087308 28 H 2.666594 4.169980 2.167106 1.088836 2.140760 29 C 5.724637 4.880148 6.965116 7.431882 8.741228 30 H 5.940869 5.241071 7.543273 7.842021 9.136104 31 H 6.718015 5.860046 7.641694 8.166958 9.435451 32 H 5.619987 4.478585 7.028925 7.620561 8.979172 33 H 5.172133 4.966451 5.766096 6.014557 7.184065 34 H 3.752928 2.644834 4.714856 5.461956 6.831040 21 22 23 24 25 21 C 0.000000 22 C 1.395089 0.000000 23 C 2.418312 1.396858 0.000000 24 H 3.394480 2.142868 1.087544 0.000000 25 H 2.156114 1.087322 2.155775 2.460632 0.000000 26 H 1.087083 2.157467 3.404939 4.290594 2.487109 27 H 2.157398 3.399893 3.871436 4.958808 4.301193 28 H 3.394106 3.871213 3.398162 4.310354 4.958533 29 C 9.561248 9.222924 7.988902 7.967382 10.042457 30 H 10.071781 9.860773 8.670572 8.749325 10.739461 31 H 10.180034 9.783642 8.563390 8.472499 10.544496 32 H 9.751429 9.317422 8.013012 7.897796 10.107717 33 H 8.031955 7.862737 6.806054 6.982384 8.718203 34 H 7.502104 6.995088 5.663293 5.553997 7.780246 26 27 28 29 30 26 H 0.000000 27 H 2.487815 0.000000 28 H 4.289447 2.458213 0.000000 29 C 10.590278 9.243185 6.934429 0.000000 30 H 11.081746 9.529264 7.212828 1.098760 0.000000 31 H 11.192252 9.963405 7.739758 1.098786 1.760763 32 H 10.811725 9.546977 7.168088 1.095612 1.774971 33 H 8.987780 7.603424 5.528976 2.209817 2.577449 34 H 8.580029 7.516452 5.180494 2.711586 3.485484 31 32 33 34 31 H 0.000000 32 H 1.774631 0.000000 33 H 2.580284 3.110476 0.000000 34 H 3.477364 2.401371 3.050437 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1901469 0.2921076 0.2831207 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.4474960653 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000284 -0.000938 0.000028 Rot= 1.000000 0.000049 0.000038 0.000002 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937624203 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001388386 0.001503213 -0.001263058 2 6 -0.002003700 -0.002823909 0.001857272 3 6 0.000660806 0.003851357 -0.000360744 4 1 -0.000001121 -0.002504433 -0.000244053 5 6 0.000003032 -0.000038166 0.000028974 6 1 -0.000005403 0.000006318 -0.000012736 7 1 0.000000675 0.000004570 -0.000001705 8 1 -0.000000156 0.000001960 -0.000000368 9 14 0.000013001 -0.000019517 0.000001796 10 6 -0.000000267 0.000037940 -0.000007650 11 1 0.000003188 -0.000006381 -0.000006017 12 1 -0.000000838 -0.000008983 0.000005733 13 1 -0.000004368 -0.000013010 -0.000002312 14 6 0.000007104 0.000003283 0.000003171 15 1 -0.000003147 0.000003944 -0.000005083 16 1 -0.000001971 0.000000656 -0.000000381 17 1 -0.000004081 0.000007809 -0.000001252 18 6 -0.000014409 -0.000006548 0.000014094 19 6 -0.000002016 -0.000001189 -0.000012489 20 6 -0.000002608 0.000003438 0.000002490 21 6 0.000003120 -0.000009504 -0.000002053 22 6 -0.000004807 -0.000004000 0.000004240 23 6 0.000010675 0.000006501 -0.000001829 24 1 -0.000002345 0.000000140 0.000000331 25 1 -0.000000651 0.000002210 0.000000754 26 1 -0.000001991 0.000002898 0.000002055 27 1 0.000000157 0.000000567 -0.000000197 28 1 0.000000113 -0.000000754 0.000001092 29 6 -0.000037113 0.000009805 0.000005342 30 1 0.000003532 -0.000001363 -0.000006584 31 1 0.000001542 0.000001713 -0.000004538 32 1 0.000008327 0.000002113 0.000000072 33 1 -0.000015976 0.000002749 0.000003329 34 1 0.000003312 -0.000015429 0.000002303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851357 RMS 0.000648990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955302 RMS 0.000234734 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-06 DEPred=-2.03D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 1.0263D+00 5.4247D-02 Trust test= 1.03D+00 RLast= 1.81D-02 DXMaxT set to 6.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00087 0.00097 0.00171 0.00244 0.00252 Eigenvalues --- 0.00307 0.00860 0.01387 0.01910 0.01990 Eigenvalues --- 0.02088 0.02127 0.02138 0.02148 0.02157 Eigenvalues --- 0.02256 0.02444 0.02732 0.02910 0.03087 Eigenvalues --- 0.03233 0.03755 0.04474 0.04753 0.05367 Eigenvalues --- 0.05381 0.05456 0.05487 0.05713 0.05788 Eigenvalues --- 0.07145 0.07188 0.08888 0.10284 0.12443 Eigenvalues --- 0.13097 0.13503 0.14190 0.15027 0.15330 Eigenvalues --- 0.15712 0.15979 0.15998 0.16001 0.16002 Eigenvalues --- 0.16007 0.16021 0.16044 0.16085 0.16147 Eigenvalues --- 0.16296 0.16437 0.16746 0.17013 0.17308 Eigenvalues --- 0.17670 0.19182 0.19731 0.19827 0.19990 Eigenvalues --- 0.20320 0.21993 0.22000 0.23428 0.23812 Eigenvalues --- 0.28104 0.31639 0.33399 0.33836 0.33860 Eigenvalues --- 0.33894 0.33982 0.34023 0.34044 0.34096 Eigenvalues --- 0.34119 0.34155 0.34167 0.34307 0.34457 Eigenvalues --- 0.34529 0.34785 0.34945 0.35116 0.35125 Eigenvalues --- 0.35128 0.35154 0.35578 0.41362 0.41431 Eigenvalues --- 0.44637 0.45552 0.46204 0.46349 0.59274 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.28625411D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02985 -0.02985 Iteration 1 RMS(Cart)= 0.00054801 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52653 -0.00002 0.00000 -0.00004 -0.00004 2.52649 R2 2.83926 0.00002 0.00000 0.00007 0.00007 2.83933 R3 2.06452 -0.00001 0.00000 -0.00004 -0.00004 2.06447 R4 2.87827 -0.00002 -0.00001 -0.00004 -0.00005 2.87822 R5 2.06570 -0.00001 0.00000 -0.00004 -0.00004 2.06566 R6 2.08314 -0.00001 0.00000 -0.00002 -0.00002 2.08312 R7 2.92146 0.00003 0.00001 0.00013 0.00013 2.92160 R8 3.62240 0.00000 0.00001 -0.00007 -0.00006 3.62233 R9 2.07205 0.00000 0.00000 0.00001 0.00000 2.07205 R10 2.07173 0.00000 0.00000 0.00000 -0.00001 2.07173 R11 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R12 3.58082 0.00000 0.00000 -0.00002 -0.00001 3.58081 R13 3.58210 0.00001 0.00001 0.00008 0.00008 3.58218 R14 3.58196 -0.00001 0.00000 -0.00004 -0.00004 3.58192 R15 2.07194 -0.00001 0.00000 -0.00003 -0.00003 2.07191 R16 2.07224 0.00000 0.00000 -0.00001 -0.00001 2.07223 R17 2.07125 0.00001 0.00000 0.00003 0.00004 2.07129 R18 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07214 0.00000 0.00000 -0.00001 -0.00001 2.07213 R20 2.07191 0.00001 0.00000 0.00002 0.00002 2.07193 R21 2.66176 0.00000 0.00000 0.00000 0.00000 2.66175 R22 2.65810 0.00000 0.00000 -0.00001 0.00000 2.65809 R23 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63913 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63634 0.00000 0.00000 0.00001 0.00001 2.63634 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00000 0.00000 0.00000 -0.00001 2.63967 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05516 0.00000 0.00000 0.00000 0.00000 2.05516 R32 2.07636 0.00001 0.00000 0.00002 0.00002 2.07637 R33 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R34 2.07041 0.00000 0.00000 -0.00001 -0.00001 2.07039 A1 2.18486 -0.00004 0.00000 -0.00020 -0.00020 2.18466 A2 2.07598 0.00002 0.00002 0.00012 0.00014 2.07612 A3 2.02228 0.00002 -0.00002 0.00008 0.00007 2.02235 A4 2.18055 0.00004 0.00005 0.00008 0.00014 2.18069 A5 2.04258 0.00004 0.00001 -0.00006 -0.00005 2.04253 A6 2.05838 -0.00003 -0.00006 -0.00002 -0.00008 2.05830 A7 1.88614 0.00002 0.00001 0.00002 0.00003 1.88616 A8 1.95607 -0.00022 0.00002 -0.00008 -0.00006 1.95601 A9 1.95442 0.00022 -0.00002 0.00001 -0.00002 1.95440 A10 1.88513 -0.00068 -0.00004 -0.00017 -0.00021 1.88492 A11 1.81931 0.00068 0.00005 0.00021 0.00026 1.81957 A12 1.95495 -0.00001 -0.00002 0.00003 0.00001 1.95496 A13 1.94025 -0.00002 0.00001 -0.00015 -0.00014 1.94011 A14 1.94429 0.00000 -0.00002 -0.00003 -0.00004 1.94425 A15 1.93931 0.00000 0.00000 0.00003 0.00004 1.93935 A16 1.88319 0.00001 -0.00001 0.00008 0.00008 1.88326 A17 1.86965 0.00001 0.00000 0.00003 0.00003 1.86968 A18 1.88414 0.00000 0.00001 0.00004 0.00005 1.88419 A19 1.92589 0.00000 0.00001 -0.00003 -0.00003 1.92586 A20 1.90562 0.00001 0.00000 0.00010 0.00010 1.90571 A21 1.89996 0.00000 0.00000 0.00004 0.00004 1.90000 A22 1.91097 -0.00001 0.00000 -0.00011 -0.00011 1.91086 A23 1.91746 0.00000 0.00000 0.00002 0.00002 1.91747 A24 1.90373 0.00000 0.00000 -0.00001 -0.00001 1.90372 A25 1.94340 0.00000 0.00001 0.00002 0.00003 1.94344 A26 1.93233 0.00001 0.00001 0.00007 0.00008 1.93241 A27 1.95836 -0.00001 -0.00002 -0.00009 -0.00011 1.95826 A28 1.87407 0.00000 0.00001 0.00005 0.00006 1.87412 A29 1.87976 0.00001 0.00000 0.00003 0.00003 1.87979 A30 1.87215 -0.00001 -0.00001 -0.00009 -0.00010 1.87206 A31 1.93662 0.00001 -0.00001 -0.00002 -0.00002 1.93660 A32 1.94812 0.00000 0.00001 0.00008 0.00008 1.94820 A33 1.94419 0.00000 0.00000 0.00002 0.00001 1.94420 A34 1.87621 0.00000 0.00000 0.00001 0.00001 1.87622 A35 1.88154 -0.00001 -0.00001 -0.00009 -0.00010 1.88144 A36 1.87389 0.00000 0.00001 0.00000 0.00001 1.87390 A37 2.10389 -0.00002 0.00000 -0.00011 -0.00010 2.10378 A38 2.13333 0.00002 0.00000 0.00009 0.00009 2.13342 A39 2.04595 0.00000 0.00000 0.00001 0.00001 2.04596 A40 2.12266 0.00000 0.00000 -0.00002 -0.00002 2.12264 A41 2.09181 0.00000 0.00000 0.00001 0.00000 2.09181 A42 2.06872 0.00000 0.00000 0.00001 0.00001 2.06873 A43 2.09382 0.00000 0.00000 0.00001 0.00000 2.09382 A44 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09373 A45 2.09562 0.00000 0.00000 0.00001 0.00001 2.09563 A46 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A47 2.09747 0.00000 0.00000 0.00001 0.00001 2.09749 A48 2.09823 0.00000 0.00000 -0.00001 -0.00002 2.09822 A49 2.09499 0.00000 0.00000 -0.00001 -0.00001 2.09498 A50 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A51 2.09252 0.00000 0.00000 0.00001 0.00001 2.09253 A52 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A53 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A54 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 A55 1.94488 0.00000 -0.00001 -0.00001 -0.00002 1.94486 A56 1.94279 0.00001 0.00001 0.00004 0.00005 1.94284 A57 1.94539 -0.00001 0.00000 -0.00005 -0.00005 1.94534 A58 1.85873 0.00000 0.00000 -0.00002 -0.00002 1.85871 A59 1.88447 0.00000 -0.00001 0.00001 0.00000 1.88447 A60 1.88391 0.00000 0.00001 0.00004 0.00005 1.88396 D1 3.10351 0.00049 0.00010 -0.00007 0.00003 3.10355 D2 0.02554 -0.00049 -0.00005 0.00007 0.00002 0.02556 D3 -0.05037 0.00050 0.00007 0.00019 0.00026 -0.05011 D4 -3.12835 -0.00048 -0.00008 0.00033 0.00024 -3.12810 D5 2.10045 0.00000 0.00002 0.00054 0.00056 2.10101 D6 -2.11056 0.00000 0.00002 0.00053 0.00055 -2.11001 D7 -0.00613 0.00001 0.00004 0.00057 0.00061 -0.00552 D8 -1.02919 0.00000 0.00006 0.00029 0.00035 -1.02884 D9 1.04298 0.00000 0.00005 0.00028 0.00033 1.04332 D10 -3.13577 0.00000 0.00007 0.00032 0.00039 -3.13538 D11 0.95993 -0.00196 0.00000 0.00000 0.00000 0.95993 D12 -1.11522 -0.00100 0.00003 0.00024 0.00028 -1.11495 D13 2.95391 -0.00100 0.00006 0.00026 0.00032 2.95423 D14 -2.24581 -0.00096 0.00016 -0.00014 0.00001 -2.24580 D15 1.96223 -0.00001 0.00019 0.00010 0.00029 1.96252 D16 -0.25182 -0.00001 0.00022 0.00012 0.00033 -0.25149 D17 1.01577 -0.00022 0.00000 -0.00052 -0.00052 1.01525 D18 3.11680 -0.00022 -0.00001 -0.00054 -0.00055 3.11625 D19 -1.06480 -0.00022 -0.00001 -0.00049 -0.00049 -1.06529 D20 -1.05997 0.00032 0.00000 -0.00039 -0.00038 -1.06035 D21 1.04105 0.00032 -0.00001 -0.00040 -0.00041 1.04064 D22 -3.14054 0.00032 -0.00001 -0.00035 -0.00036 -3.14089 D23 -3.05365 -0.00010 -0.00003 -0.00055 -0.00058 -3.05423 D24 -0.95262 -0.00010 -0.00004 -0.00057 -0.00061 -0.95323 D25 1.14897 -0.00010 -0.00004 -0.00052 -0.00055 1.14842 D26 1.14906 -0.00021 -0.00008 0.00020 0.00013 1.14919 D27 -0.95202 -0.00021 -0.00008 0.00030 0.00022 -0.95180 D28 -3.02862 -0.00021 -0.00008 0.00023 0.00015 -3.02847 D29 -3.09939 0.00031 -0.00004 0.00034 0.00030 -3.09909 D30 1.08271 0.00031 -0.00005 0.00044 0.00039 1.08310 D31 -0.99389 0.00031 -0.00005 0.00037 0.00033 -0.99356 D32 -1.06559 -0.00010 -0.00007 0.00028 0.00021 -1.06539 D33 3.11651 -0.00009 -0.00007 0.00038 0.00030 3.11681 D34 1.03991 -0.00010 -0.00007 0.00031 0.00024 1.04014 D35 -3.12904 0.00000 0.00003 0.00000 0.00003 -3.12901 D36 -1.04545 0.00000 0.00005 0.00012 0.00018 -1.04527 D37 1.04562 0.00000 0.00004 0.00000 0.00004 1.04566 D38 -1.03117 0.00000 0.00004 0.00002 0.00006 -1.03111 D39 1.05242 0.00001 0.00006 0.00015 0.00020 1.05263 D40 -3.13969 0.00000 0.00004 0.00003 0.00007 -3.13962 D41 1.05915 0.00000 0.00003 -0.00004 -0.00001 1.05914 D42 -3.14044 0.00000 0.00005 0.00008 0.00013 -3.14031 D43 -1.04937 0.00000 0.00003 -0.00004 0.00000 -1.04937 D44 3.12431 0.00000 -0.00003 0.00047 0.00045 3.12476 D45 -1.06659 0.00000 -0.00002 0.00052 0.00050 -1.06609 D46 1.02791 0.00000 -0.00001 0.00059 0.00057 1.02848 D47 1.01410 0.00000 -0.00003 0.00053 0.00049 1.01459 D48 3.10639 0.00000 -0.00003 0.00057 0.00055 3.10693 D49 -1.08230 0.00000 -0.00002 0.00064 0.00062 -1.08168 D50 -1.08462 0.00000 -0.00003 0.00057 0.00055 -1.08408 D51 1.00766 0.00000 -0.00002 0.00062 0.00060 1.00826 D52 3.10216 0.00000 -0.00001 0.00069 0.00067 3.10283 D53 1.16177 0.00000 -0.00009 -0.00029 -0.00038 1.16139 D54 -1.97263 0.00000 -0.00011 -0.00050 -0.00060 -1.97324 D55 -3.01073 0.00000 -0.00009 -0.00029 -0.00038 -3.01112 D56 0.13805 0.00000 -0.00010 -0.00050 -0.00060 0.13744 D57 -0.91600 0.00000 -0.00009 -0.00042 -0.00052 -0.91652 D58 2.23277 -0.00001 -0.00010 -0.00063 -0.00074 2.23204 D59 -3.13369 0.00000 -0.00002 -0.00024 -0.00025 -3.13394 D60 0.01026 0.00000 -0.00002 -0.00011 -0.00013 0.01013 D61 0.00107 0.00000 0.00000 -0.00004 -0.00004 0.00102 D62 -3.13817 0.00000 -0.00001 0.00009 0.00008 -3.13809 D63 3.13460 0.00000 0.00002 0.00015 0.00017 3.13477 D64 -0.00866 0.00000 0.00002 0.00016 0.00018 -0.00849 D65 -0.00003 0.00000 0.00001 -0.00005 -0.00004 -0.00008 D66 3.13989 0.00000 0.00001 -0.00005 -0.00004 3.13985 D67 -0.00130 0.00000 0.00000 0.00013 0.00013 -0.00117 D68 -3.14100 0.00000 0.00000 0.00012 0.00012 -3.14088 D69 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D70 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D71 0.00047 0.00000 0.00001 -0.00013 -0.00012 0.00035 D72 -3.14035 0.00000 0.00000 0.00006 0.00006 -3.14029 D73 3.14017 0.00000 0.00001 -0.00012 -0.00011 3.14005 D74 -0.00065 0.00000 0.00000 0.00007 0.00007 -0.00058 D75 0.00054 0.00000 -0.00001 0.00004 0.00004 0.00058 D76 -3.14051 0.00000 -0.00001 0.00015 0.00014 -3.14037 D77 3.14136 0.00000 0.00000 -0.00015 -0.00015 3.14121 D78 0.00031 0.00000 0.00000 -0.00005 -0.00005 0.00026 D79 -0.00077 0.00000 0.00000 0.00005 0.00005 -0.00072 D80 -3.14071 0.00000 0.00000 0.00004 0.00004 -3.14066 D81 3.14029 0.00000 0.00000 -0.00006 -0.00006 3.14023 D82 0.00035 0.00000 0.00000 -0.00006 -0.00006 0.00029 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002416 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-3.730703D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055865 -0.445483 0.073732 2 6 0 0.072435 0.349739 1.140796 3 6 0 1.184074 0.246828 2.176879 4 1 0 2.150011 0.300862 1.648487 5 6 0 1.136283 -1.091622 2.949222 6 1 0 1.212999 -1.945794 2.266009 7 1 0 1.955861 -1.164851 3.673673 8 1 0 0.191610 -1.198959 3.495525 9 14 0 1.206684 1.756980 3.357247 10 6 0 -0.363943 1.788464 4.416833 11 1 0 -0.374054 2.653842 5.089985 12 1 0 -1.257307 1.854978 3.784410 13 1 0 -0.466990 0.886823 5.031499 14 6 0 1.309518 3.347895 2.331702 15 1 0 1.307042 4.232657 2.979111 16 1 0 2.225512 3.382233 1.729923 17 1 0 0.461501 3.434781 1.642174 18 6 0 2.734246 1.639588 4.473306 19 6 0 4.028355 1.758464 3.930045 20 6 0 5.168286 1.666635 4.729068 21 6 0 5.041517 1.453185 6.103396 22 6 0 3.771420 1.332704 6.667864 23 6 0 2.635665 1.424874 5.859923 24 1 0 1.656453 1.328604 6.323206 25 1 0 3.663823 1.167549 7.737170 26 1 0 5.927433 1.382294 6.729395 27 1 0 6.154446 1.763086 4.281380 28 1 0 4.154264 1.928587 2.861977 29 6 0 -1.175526 -0.378500 -0.925966 30 1 0 -0.798225 -0.180140 -1.938681 31 1 0 -1.722370 -1.330143 -0.977586 32 1 0 -1.892929 0.409680 -0.672082 33 1 0 0.706232 -1.205330 -0.114248 34 1 0 -0.714587 1.090119 1.306039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336960 0.000000 3 C 2.537710 1.523089 0.000000 4 H 2.811187 2.139266 1.102339 0.000000 5 C 3.179175 2.545525 1.546042 2.158371 0.000000 6 H 2.943982 2.799368 2.194623 2.511332 1.096483 7 H 4.186180 3.500963 2.197472 2.507465 1.096312 8 H 3.512497 2.820890 2.194108 3.081614 1.096529 9 Si 4.150463 2.859983 1.916857 2.435160 2.878537 10 C 4.893665 3.604550 3.128960 4.024507 3.563630 11 H 5.905070 4.593946 4.087501 4.873533 4.570830 12 H 4.528213 3.320039 3.336262 4.311294 3.887064 13 H 5.150099 3.964469 3.359236 4.317038 3.289470 14 C 4.620867 3.455079 3.107463 3.233825 4.485606 15 H 5.673071 4.469979 4.067620 4.235583 5.327101 16 H 4.753847 3.765479 3.333936 3.083372 4.763244 17 H 4.217123 3.149641 3.312260 3.559853 4.759415 18 C 5.611460 4.455847 3.101030 3.180113 3.512240 19 C 6.034019 5.041202 3.667229 3.295191 4.177210 20 C 7.309237 6.370056 4.939986 4.523859 5.199316 21 C 8.120658 7.108922 5.634953 5.434599 5.628118 22 C 7.828961 6.722886 5.295510 5.374738 5.162325 23 C 6.650005 5.476881 4.130341 4.385824 4.129537 24 H 6.718284 5.506784 4.311080 4.811741 4.184715 25 H 8.669846 7.555067 6.157412 6.333627 5.866580 26 H 9.134466 8.159633 6.671892 6.422931 6.585218 27 H 7.819849 6.989398 5.606475 5.010562 5.925029 28 H 5.579938 4.702824 3.481336 2.852907 4.270537 29 C 1.502506 2.521754 3.947961 4.260110 4.568379 30 H 2.161321 3.243762 4.587989 4.668108 5.335233 31 H 2.159892 3.245130 4.570001 4.954974 4.862984 32 H 2.159247 2.674467 4.196552 4.662858 4.954177 33 H 1.092472 2.096443 2.754335 2.731364 3.095597 34 H 2.076191 1.093102 2.252647 2.991006 3.299358 6 7 8 9 10 6 H 0.000000 7 H 1.772916 0.000000 8 H 1.764287 1.773551 0.000000 9 Si 3.860230 3.032901 3.128429 0.000000 10 C 4.588842 3.828296 3.175239 1.894882 0.000000 11 H 5.625853 4.692213 4.207891 2.511070 1.096410 12 H 4.780567 4.410905 3.392543 2.502663 1.096578 13 H 4.300467 3.453009 2.672724 2.522197 1.096080 14 C 5.294977 4.752213 4.824737 1.895608 3.095168 15 H 6.220178 5.480554 5.568961 2.506399 3.291400 16 H 5.449812 4.952459 5.314267 2.515481 4.057692 17 H 5.468501 5.245638 4.997929 2.512328 3.330233 18 C 4.476753 3.018307 3.934260 1.895471 3.102277 19 C 4.941333 3.592593 4.863720 2.879223 4.419292 20 C 5.895812 4.410311 5.873718 4.193369 5.542372 21 C 6.398136 4.720057 6.111993 4.726475 5.672380 22 C 6.055608 4.301072 5.411847 4.209283 4.730336 23 C 5.128508 3.456660 4.295146 2.900977 3.348485 24 H 5.232512 3.650615 4.065725 3.030299 2.815622 25 H 6.755223 4.986906 5.970609 5.056549 5.256717 26 H 7.295470 5.621279 7.072514 5.813540 6.715231 27 H 6.498878 5.154633 6.704230 5.033330 6.519845 28 H 4.900720 3.880875 5.087785 2.993823 4.780314 29 C 4.283710 5.619663 4.700191 5.346131 5.822362 30 H 4.984172 6.328756 5.616792 5.984893 6.667575 31 H 4.417729 5.932193 4.867160 6.074575 6.377366 32 H 4.881334 6.014808 4.929703 5.259117 5.489617 33 H 2.543762 3.988929 3.646278 4.590971 5.535230 34 H 3.722083 4.221596 3.294681 2.888502 3.207441 11 12 13 14 15 11 H 0.000000 12 H 1.767157 0.000000 13 H 1.770428 1.765547 0.000000 14 C 3.305185 3.305715 4.062236 0.000000 15 H 3.126425 3.588558 4.307447 1.096334 0.000000 16 H 4.310257 4.322436 4.937312 1.096523 1.768411 17 H 3.632550 3.168478 4.340705 1.096417 1.771707 18 C 3.327241 4.056287 3.335588 3.087819 3.315650 19 C 4.639867 5.288549 4.709680 3.531723 3.798875 20 C 5.641132 6.497391 5.697009 4.843975 4.955403 21 C 5.638882 6.724159 5.640335 5.634130 5.606507 22 C 4.628181 5.820238 4.565153 5.378128 5.299980 23 C 3.340895 4.432604 3.256111 4.231432 4.236503 24 H 2.720303 3.900327 2.524419 4.486648 4.442813 25 H 5.051842 6.349362 4.946017 6.286156 6.130941 26 H 6.634248 7.779258 6.634531 6.672963 6.598274 27 H 6.638419 7.428964 6.721156 5.457673 5.593926 28 H 5.098596 5.490119 5.210383 3.223075 3.664578 29 C 6.784476 5.213709 6.131432 5.538399 6.532652 30 H 7.590356 6.091488 7.059145 5.926700 6.934666 31 H 7.382784 5.747859 6.526869 6.482883 7.468436 32 H 6.367468 4.727919 5.898458 5.283133 6.179497 33 H 6.568430 5.331089 5.677347 5.203700 6.285026 34 H 4.108459 2.649883 3.739210 3.201022 4.094105 16 17 18 19 20 16 H 0.000000 17 H 1.766973 0.000000 18 C 3.289646 4.050110 0.000000 19 C 3.275272 4.557065 1.408539 0.000000 20 C 4.538509 5.899922 2.447590 1.395103 0.000000 21 C 5.547827 6.693711 2.831156 2.417260 1.396570 22 C 5.565399 6.374312 2.446629 2.782614 2.412814 23 C 4.588723 5.153263 1.406601 2.403184 2.784142 24 H 5.063544 5.270290 2.163442 3.396751 3.871500 25 H 6.562057 7.248737 3.426331 3.869918 3.400172 26 H 6.534424 7.743961 3.918238 3.403581 2.158347 27 H 4.956621 6.493812 3.427807 2.154930 1.087309 28 H 2.667343 4.170496 2.167107 1.088837 2.140768 29 C 5.723978 4.880196 6.964993 7.431543 8.741049 30 H 5.940718 5.241858 7.543429 7.841938 9.136121 31 H 6.717356 5.859773 7.641528 8.166711 9.435450 32 H 5.618474 4.477763 7.028402 7.619737 8.978480 33 H 5.172516 4.967449 5.766459 6.014723 7.184416 34 H 3.752019 2.644544 4.714652 5.461464 6.830644 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418306 1.396855 0.000000 24 H 3.394480 2.142870 1.087546 0.000000 25 H 2.156118 1.087322 2.155779 2.460644 0.000000 26 H 1.087082 2.157461 3.404928 4.290588 2.487098 27 H 2.157404 3.399904 3.871434 4.958807 4.301204 28 H 3.394116 3.871230 3.398168 4.310354 4.958550 29 C 9.561309 9.223164 7.989094 7.967736 10.042883 30 H 10.072007 9.861184 8.670979 8.749887 10.740029 31 H 10.180245 9.783935 8.563534 8.472718 10.544976 32 H 9.751028 9.317276 8.012856 7.897885 10.107788 33 H 8.032528 7.863463 6.806718 6.983163 8.719098 34 H 7.501946 6.995161 5.663401 5.554338 7.780483 26 27 28 29 30 26 H 0.000000 27 H 2.487833 0.000000 28 H 4.289463 2.458216 0.000000 29 C 10.590419 9.242908 6.933818 0.000000 30 H 11.082022 9.529161 7.212502 1.098769 0.000000 31 H 11.192603 9.963384 7.739276 1.098785 1.760754 32 H 10.811378 9.546137 7.166952 1.095605 1.774975 33 H 8.988448 7.603689 5.528859 2.209875 2.577394 34 H 8.579895 7.515927 5.179738 2.711301 3.485507 31 32 33 34 31 H 0.000000 32 H 1.774657 0.000000 33 H 2.580511 3.110478 0.000000 34 H 3.476814 2.400927 3.050415 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1902382 0.2921047 0.2831142 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.4466539826 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000141 -0.000098 -0.000027 Rot= 1.000000 -0.000002 0.000003 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937624246 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001342703 0.001498703 -0.001276576 2 6 -0.001997641 -0.002807000 0.001872642 3 6 0.000664612 0.003794792 -0.000349679 4 1 0.000001710 -0.002483329 -0.000245710 5 6 0.000001804 -0.000011992 0.000011216 6 1 -0.000001817 0.000003457 -0.000001721 7 1 -0.000001460 0.000001817 0.000000558 8 1 0.000000344 0.000000484 -0.000000917 9 14 0.000008197 0.000001186 -0.000002620 10 6 -0.000000266 0.000003857 -0.000002273 11 1 0.000001248 -0.000000283 -0.000001488 12 1 -0.000000559 -0.000000723 -0.000000117 13 1 -0.000002411 -0.000000605 -0.000000532 14 6 -0.000002577 -0.000000300 0.000003888 15 1 0.000000820 0.000000992 -0.000001591 16 1 0.000002432 -0.000000466 -0.000000693 17 1 0.000001151 0.000001127 -0.000000882 18 6 -0.000009954 -0.000003057 0.000009999 19 6 0.000002122 0.000005677 -0.000004198 20 6 -0.000000956 -0.000004206 -0.000000190 21 6 -0.000000502 0.000003303 0.000000981 22 6 0.000000325 -0.000000633 0.000000875 23 6 0.000003834 0.000001349 -0.000002622 24 1 -0.000001715 0.000000048 -0.000000222 25 1 -0.000001023 -0.000001193 -0.000000305 26 1 -0.000000318 -0.000001302 0.000000353 27 1 0.000000469 -0.000002131 0.000000929 28 1 0.000000635 -0.000002258 0.000000979 29 6 -0.000010039 0.000002893 -0.000002084 30 1 0.000000383 -0.000000021 -0.000001302 31 1 0.000000335 0.000000651 -0.000001668 32 1 0.000003217 0.000000566 0.000000289 33 1 -0.000001754 0.000001118 -0.000002164 34 1 -0.000003346 -0.000002521 -0.000003154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794792 RMS 0.000643580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001947646 RMS 0.000233711 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 12 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.26D-08 DEPred=-3.73D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.19D-03 DXMaxT set to 6.10D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00087 0.00097 0.00170 0.00247 0.00254 Eigenvalues --- 0.00308 0.00875 0.01377 0.01915 0.01990 Eigenvalues --- 0.02088 0.02127 0.02142 0.02149 0.02168 Eigenvalues --- 0.02281 0.02475 0.02668 0.02931 0.03095 Eigenvalues --- 0.03222 0.03797 0.04461 0.04751 0.05345 Eigenvalues --- 0.05384 0.05442 0.05470 0.05712 0.05762 Eigenvalues --- 0.07139 0.07173 0.08896 0.10357 0.12494 Eigenvalues --- 0.12770 0.13503 0.14169 0.14810 0.15129 Eigenvalues --- 0.15657 0.15887 0.15998 0.16001 0.16003 Eigenvalues --- 0.16010 0.16034 0.16044 0.16093 0.16159 Eigenvalues --- 0.16225 0.16492 0.16602 0.16980 0.17218 Eigenvalues --- 0.17533 0.18751 0.19217 0.19772 0.19855 Eigenvalues --- 0.20095 0.21992 0.22000 0.23188 0.23583 Eigenvalues --- 0.27631 0.31495 0.33421 0.33830 0.33851 Eigenvalues --- 0.33882 0.33997 0.34012 0.34056 0.34095 Eigenvalues --- 0.34121 0.34155 0.34177 0.34306 0.34473 Eigenvalues --- 0.34516 0.34792 0.34945 0.35115 0.35125 Eigenvalues --- 0.35128 0.35154 0.35565 0.41375 0.41426 Eigenvalues --- 0.44659 0.45556 0.46204 0.46349 0.59426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.06376711D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14406 -0.14462 0.00056 Iteration 1 RMS(Cart)= 0.00017723 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52649 0.00000 -0.00001 0.00001 0.00000 2.52649 R2 2.83933 0.00001 0.00001 0.00002 0.00003 2.83935 R3 2.06447 0.00000 -0.00001 0.00000 -0.00001 2.06447 R4 2.87822 0.00000 -0.00001 -0.00001 -0.00001 2.87821 R5 2.06566 0.00000 -0.00001 0.00000 0.00000 2.06566 R6 2.08312 0.00000 0.00000 -0.00001 -0.00001 2.08311 R7 2.92160 0.00001 0.00002 0.00002 0.00004 2.92164 R8 3.62233 0.00000 -0.00001 0.00002 0.00001 3.62234 R9 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R10 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R11 2.07214 0.00000 0.00000 -0.00001 -0.00001 2.07213 R12 3.58081 0.00000 0.00000 0.00000 0.00000 3.58081 R13 3.58218 0.00000 0.00001 0.00000 0.00001 3.58219 R14 3.58192 0.00000 -0.00001 -0.00001 -0.00001 3.58191 R15 2.07191 0.00000 0.00000 0.00000 -0.00001 2.07191 R16 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R17 2.07129 0.00000 0.00001 0.00000 0.00001 2.07130 R18 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07213 0.00000 0.00000 0.00001 0.00000 2.07213 R20 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R21 2.66175 0.00000 0.00000 0.00001 0.00001 2.66176 R22 2.65809 0.00000 0.00000 -0.00001 -0.00001 2.65808 R23 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63914 0.00000 0.00000 0.00000 0.00000 2.63913 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05516 0.00000 0.00000 0.00000 0.00000 2.05517 R32 2.07637 0.00000 0.00000 0.00000 0.00000 2.07638 R33 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R34 2.07039 0.00000 0.00000 0.00000 -0.00001 2.07039 A1 2.18466 -0.00001 -0.00003 -0.00004 -0.00007 2.18459 A2 2.07612 0.00001 0.00002 0.00004 0.00006 2.07617 A3 2.02235 0.00000 0.00001 0.00001 0.00002 2.02236 A4 2.18069 0.00003 0.00002 0.00004 0.00006 2.18074 A5 2.04253 0.00004 -0.00001 -0.00005 -0.00006 2.04247 A6 2.05830 -0.00001 -0.00001 0.00001 -0.00001 2.05829 A7 1.88616 0.00001 0.00000 0.00003 0.00003 1.88619 A8 1.95601 -0.00021 -0.00001 0.00004 0.00003 1.95604 A9 1.95440 0.00023 0.00000 -0.00005 -0.00005 1.95435 A10 1.88492 -0.00067 -0.00003 0.00001 -0.00002 1.88490 A11 1.81957 0.00068 0.00004 0.00000 0.00003 1.81960 A12 1.95496 -0.00002 0.00000 -0.00002 -0.00002 1.95495 A13 1.94011 0.00000 -0.00002 -0.00002 -0.00004 1.94007 A14 1.94425 0.00000 -0.00001 0.00000 -0.00001 1.94424 A15 1.93935 0.00000 0.00001 0.00000 0.00000 1.93935 A16 1.88326 0.00000 0.00001 0.00002 0.00003 1.88330 A17 1.86968 0.00000 0.00000 0.00000 0.00001 1.86969 A18 1.88419 0.00000 0.00001 0.00000 0.00001 1.88420 A19 1.92586 0.00000 0.00000 -0.00003 -0.00004 1.92582 A20 1.90571 0.00000 0.00001 0.00002 0.00003 1.90574 A21 1.90000 0.00000 0.00001 0.00002 0.00003 1.90003 A22 1.91086 0.00000 -0.00002 -0.00002 -0.00003 1.91083 A23 1.91747 0.00000 0.00000 0.00002 0.00002 1.91750 A24 1.90372 0.00000 0.00000 -0.00001 -0.00002 1.90370 A25 1.94344 0.00000 0.00000 -0.00001 0.00000 1.94343 A26 1.93241 0.00000 0.00001 0.00000 0.00001 1.93242 A27 1.95826 0.00000 -0.00001 0.00001 0.00000 1.95826 A28 1.87412 0.00000 0.00001 0.00000 0.00001 1.87413 A29 1.87979 0.00000 0.00000 0.00000 0.00001 1.87980 A30 1.87206 0.00000 -0.00001 -0.00001 -0.00003 1.87203 A31 1.93660 0.00000 0.00000 0.00001 0.00001 1.93661 A32 1.94820 0.00000 0.00001 -0.00001 0.00000 1.94820 A33 1.94420 0.00000 0.00000 0.00001 0.00001 1.94421 A34 1.87622 0.00000 0.00000 -0.00001 0.00000 1.87621 A35 1.88144 0.00000 -0.00001 0.00000 -0.00001 1.88143 A36 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A37 2.10378 -0.00001 -0.00002 -0.00004 -0.00006 2.10373 A38 2.13342 0.00001 0.00001 0.00004 0.00005 2.13348 A39 2.04596 0.00000 0.00000 0.00000 0.00000 2.04596 A40 2.12264 0.00000 0.00000 0.00000 0.00000 2.12264 A41 2.09181 0.00000 0.00000 0.00000 0.00000 2.09182 A42 2.06873 0.00000 0.00000 0.00000 0.00000 2.06872 A43 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A44 2.09373 0.00000 0.00000 0.00000 0.00000 2.09374 A45 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A46 2.08748 0.00000 0.00000 0.00000 0.00000 2.08749 A47 2.09749 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A49 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A50 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A51 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A52 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A53 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09041 A54 2.07128 0.00000 0.00000 0.00001 0.00001 2.07129 A55 1.94486 0.00000 0.00000 0.00001 0.00000 1.94487 A56 1.94284 0.00000 0.00001 0.00001 0.00002 1.94285 A57 1.94534 0.00000 -0.00001 -0.00002 -0.00003 1.94531 A58 1.85871 0.00000 0.00000 0.00000 -0.00001 1.85870 A59 1.88447 0.00000 0.00000 0.00000 0.00000 1.88447 A60 1.88396 0.00000 0.00001 0.00001 0.00002 1.88398 D1 3.10355 0.00049 0.00000 -0.00005 -0.00004 3.10350 D2 0.02556 -0.00049 0.00000 0.00006 0.00006 0.02562 D3 -0.05011 0.00049 0.00004 -0.00011 -0.00007 -0.05019 D4 -3.12810 -0.00049 0.00004 -0.00001 0.00003 -3.12807 D5 2.10101 0.00000 0.00008 -0.00007 0.00001 2.10102 D6 -2.11001 0.00000 0.00008 -0.00007 0.00001 -2.11000 D7 -0.00552 0.00000 0.00009 -0.00006 0.00003 -0.00550 D8 -1.02884 0.00000 0.00005 -0.00001 0.00004 -1.02881 D9 1.04332 0.00000 0.00005 -0.00001 0.00004 1.04336 D10 -3.13538 0.00000 0.00006 0.00000 0.00006 -3.13532 D11 0.95993 -0.00195 0.00000 0.00000 0.00000 0.95993 D12 -1.11495 -0.00101 0.00004 -0.00005 -0.00001 -1.11495 D13 2.95423 -0.00100 0.00004 -0.00001 0.00003 2.95426 D14 -2.24580 -0.00095 0.00000 -0.00011 -0.00011 -2.24590 D15 1.96252 -0.00002 0.00004 -0.00015 -0.00012 1.96240 D16 -0.25149 -0.00001 0.00004 -0.00012 -0.00007 -0.25157 D17 1.01525 -0.00022 -0.00008 0.00012 0.00004 1.01530 D18 3.11625 -0.00022 -0.00008 0.00013 0.00005 3.11630 D19 -1.06529 -0.00022 -0.00007 0.00013 0.00006 -1.06523 D20 -1.06035 0.00032 -0.00006 0.00006 0.00000 -1.06035 D21 1.04064 0.00032 -0.00006 0.00007 0.00001 1.04065 D22 -3.14089 0.00032 -0.00005 0.00007 0.00002 -3.14088 D23 -3.05423 -0.00010 -0.00008 0.00007 -0.00002 -3.05424 D24 -0.95323 -0.00010 -0.00009 0.00008 -0.00001 -0.95324 D25 1.14842 -0.00010 -0.00008 0.00008 0.00000 1.14842 D26 1.14919 -0.00021 0.00002 0.00002 0.00004 1.14924 D27 -0.95180 -0.00021 0.00003 0.00005 0.00009 -0.95172 D28 -3.02847 -0.00021 0.00002 0.00005 0.00007 -3.02840 D29 -3.09909 0.00031 0.00004 0.00003 0.00008 -3.09901 D30 1.08310 0.00031 0.00006 0.00006 0.00012 1.08322 D31 -0.99356 0.00031 0.00005 0.00005 0.00010 -0.99346 D32 -1.06539 -0.00010 0.00003 0.00003 0.00006 -1.06532 D33 3.11681 -0.00010 0.00004 0.00006 0.00010 3.11691 D34 1.04014 -0.00010 0.00004 0.00005 0.00009 1.04023 D35 -3.12901 0.00000 0.00000 -0.00003 -0.00003 -3.12904 D36 -1.04527 0.00000 0.00002 -0.00003 -0.00001 -1.04528 D37 1.04566 0.00000 0.00000 -0.00004 -0.00004 1.04563 D38 -1.03111 0.00000 0.00001 -0.00004 -0.00003 -1.03114 D39 1.05263 0.00000 0.00003 -0.00004 -0.00001 1.05262 D40 -3.13962 0.00000 0.00001 -0.00005 -0.00004 -3.13966 D41 1.05914 0.00000 0.00000 -0.00005 -0.00006 1.05908 D42 -3.14031 0.00000 0.00002 -0.00005 -0.00004 -3.14034 D43 -1.04937 0.00000 0.00000 -0.00006 -0.00006 -1.04944 D44 3.12476 0.00000 0.00006 -0.00018 -0.00011 3.12465 D45 -1.06609 0.00000 0.00007 -0.00018 -0.00011 -1.06620 D46 1.02848 0.00000 0.00008 -0.00019 -0.00011 1.02837 D47 1.01459 0.00000 0.00007 -0.00014 -0.00007 1.01452 D48 3.10693 0.00000 0.00008 -0.00015 -0.00007 3.10686 D49 -1.08168 0.00000 0.00009 -0.00016 -0.00007 -1.08175 D50 -1.08408 0.00000 0.00008 -0.00015 -0.00007 -1.08415 D51 1.00826 0.00000 0.00009 -0.00015 -0.00007 1.00820 D52 3.10283 0.00000 0.00010 -0.00016 -0.00006 3.10277 D53 1.16139 0.00000 -0.00005 -0.00006 -0.00012 1.16127 D54 -1.97324 0.00000 -0.00009 -0.00007 -0.00015 -1.97339 D55 -3.01112 0.00000 -0.00005 -0.00007 -0.00013 -3.01124 D56 0.13744 0.00000 -0.00009 -0.00008 -0.00016 0.13728 D57 -0.91652 0.00000 -0.00007 -0.00009 -0.00016 -0.91669 D58 2.23204 0.00000 -0.00010 -0.00009 -0.00020 2.23184 D59 -3.13394 0.00000 -0.00004 0.00002 -0.00002 -3.13396 D60 0.01013 0.00000 -0.00002 -0.00006 -0.00008 0.01005 D61 0.00102 0.00000 -0.00001 0.00002 0.00002 0.00104 D62 -3.13809 0.00000 0.00001 -0.00006 -0.00005 -3.13813 D63 3.13477 0.00000 0.00002 0.00002 0.00004 3.13481 D64 -0.00849 0.00000 0.00003 0.00003 0.00006 -0.00843 D65 -0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00007 D66 3.13985 0.00000 -0.00001 0.00003 0.00002 3.13988 D67 -0.00117 0.00000 0.00002 -0.00007 -0.00005 -0.00123 D68 -3.14088 0.00000 0.00002 -0.00006 -0.00004 -3.14092 D69 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D70 -0.00174 0.00000 0.00000 0.00002 0.00002 -0.00172 D71 0.00035 0.00000 -0.00002 0.00008 0.00006 0.00041 D72 -3.14029 0.00000 0.00001 0.00000 0.00001 -3.14028 D73 3.14005 0.00000 -0.00002 0.00007 0.00005 3.14010 D74 -0.00058 0.00000 0.00001 -0.00002 -0.00001 -0.00059 D75 0.00058 0.00000 0.00001 -0.00004 -0.00004 0.00054 D76 -3.14037 0.00000 0.00002 -0.00008 -0.00006 -3.14043 D77 3.14121 0.00000 -0.00002 0.00004 0.00002 3.14123 D78 0.00026 0.00000 -0.00001 0.00001 0.00000 0.00026 D79 -0.00072 0.00000 0.00001 0.00000 0.00000 -0.00071 D80 -3.14066 0.00000 0.00001 -0.00002 -0.00001 -3.14068 D81 3.14023 0.00000 -0.00001 0.00003 0.00002 3.14026 D82 0.00029 0.00000 -0.00001 0.00001 0.00000 0.00029 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.118163D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5231 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0931 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,5) 1.546 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9169 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0965 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8949 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8956 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8955 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0964 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.1719 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.9528 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.8719 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.9442 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.0281 -DE/DX = 0.0 ! ! A6 A(3,2,34) 117.9319 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0691 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.0713 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 111.9789 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 107.9979 -DE/DX = -0.0007 ! ! A11 A(4,3,9) 104.2536 -DE/DX = 0.0007 ! ! A12 A(5,3,9) 112.0111 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.16 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.3972 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1163 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.903 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1248 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.956 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.3436 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1892 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8619 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4841 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.8631 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0751 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3506 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.7191 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3794 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7041 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2609 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.959 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.6237 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.3945 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4995 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7988 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3666 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5378 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2362 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2249 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6185 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8521 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5293 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9672 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9621 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0706 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.604 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1771 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2189 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0335 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0736 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8929 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5519 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7722 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6758 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4324 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3163 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4595 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4962 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9723 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9429 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 177.8201 -DE/DX = 0.0005 ! ! D2 D(29,1,2,34) 1.4645 -DE/DX = -0.0005 ! ! D3 D(33,1,2,3) -2.8714 -DE/DX = 0.0005 ! ! D4 D(33,1,2,34) -179.227 -DE/DX = -0.0005 ! ! D5 D(2,1,29,30) 120.3791 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.8948 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.3165 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.9484 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.7777 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.644 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.9998 -DE/DX = -0.0019 ! ! D12 D(1,2,3,5) -63.8817 -DE/DX = -0.001 ! ! D13 D(1,2,3,9) 169.265 -DE/DX = -0.001 ! ! D14 D(34,2,3,4) -128.6746 -DE/DX = -0.001 ! ! D15 D(34,2,3,5) 112.4439 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -14.4094 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.1698 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 178.5479 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -61.0365 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -60.7537 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 59.6243 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) -179.96 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -174.9942 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.6162 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 65.7995 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 65.8438 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -54.5341 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -173.5183 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -177.5648 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 62.0572 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -56.9269 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -61.0421 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.58 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.5958 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -179.2791 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.8897 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.912 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.0783 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.3111 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.8872 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.6842 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.9264 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.1247 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.0355 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.0822 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.9276 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.1319 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.0142 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.9759 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.113 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.7693 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.7791 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.5427 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.0582 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.5242 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.8749 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.5128 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.8863 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.5618 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.5806 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0586 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.799 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6091 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.4863 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0043 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9003 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0672 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9592 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7922 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0998 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0199 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9251 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9118 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0332 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0333 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.93 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9782 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0149 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0412 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9468 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9222 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00692091 RMS(Int)= 0.00511832 Iteration 2 RMS(Cart)= 0.00013602 RMS(Int)= 0.00511815 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00511815 Iteration 1 RMS(Cart)= 0.00423591 RMS(Int)= 0.00309832 Iteration 2 RMS(Cart)= 0.00258211 RMS(Int)= 0.00344861 Iteration 3 RMS(Cart)= 0.00156984 RMS(Int)= 0.00393826 Iteration 4 RMS(Cart)= 0.00095284 RMS(Int)= 0.00430306 Iteration 5 RMS(Cart)= 0.00057776 RMS(Int)= 0.00454266 Iteration 6 RMS(Cart)= 0.00035011 RMS(Int)= 0.00469346 Iteration 7 RMS(Cart)= 0.00021208 RMS(Int)= 0.00478664 Iteration 8 RMS(Cart)= 0.00012844 RMS(Int)= 0.00484371 Iteration 9 RMS(Cart)= 0.00007778 RMS(Int)= 0.00487848 Iteration 10 RMS(Cart)= 0.00004709 RMS(Int)= 0.00489962 Iteration 11 RMS(Cart)= 0.00002851 RMS(Int)= 0.00491244 Iteration 12 RMS(Cart)= 0.00001726 RMS(Int)= 0.00492022 Iteration 13 RMS(Cart)= 0.00001045 RMS(Int)= 0.00492493 Iteration 14 RMS(Cart)= 0.00000633 RMS(Int)= 0.00492778 Iteration 15 RMS(Cart)= 0.00000383 RMS(Int)= 0.00492951 Iteration 16 RMS(Cart)= 0.00000232 RMS(Int)= 0.00493056 Iteration 17 RMS(Cart)= 0.00000140 RMS(Int)= 0.00493119 Iteration 18 RMS(Cart)= 0.00000085 RMS(Int)= 0.00493158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063908 -0.448522 0.079889 2 6 0 0.093041 0.367501 1.127310 3 6 0 1.197572 0.245321 2.168895 4 1 0 2.166433 0.338548 1.651297 5 6 0 1.144449 -1.095257 2.937237 6 1 0 1.230408 -1.947448 2.252650 7 1 0 1.956352 -1.168558 3.670278 8 1 0 0.194189 -1.206098 3.473056 9 14 0 1.211724 1.753611 3.351785 10 6 0 -0.362844 1.778985 4.405675 11 1 0 -0.377810 2.643206 5.080216 12 1 0 -1.254083 1.844061 3.770111 13 1 0 -0.465638 0.876031 5.018462 14 6 0 1.313812 3.346512 2.329242 15 1 0 1.306422 4.230198 2.978083 16 1 0 2.231923 3.384451 1.730909 17 1 0 0.468103 3.432135 1.636724 18 6 0 2.735546 1.638685 4.473188 19 6 0 4.031259 1.761919 3.934724 20 6 0 5.168580 1.672010 4.737675 21 6 0 5.037491 1.456211 6.111232 22 6 0 3.765723 1.331394 6.670979 23 6 0 2.632608 1.421641 5.859121 24 1 0 1.652012 1.321975 6.318751 25 1 0 3.654764 1.164335 7.739646 26 1 0 5.921362 1.386810 6.740284 27 1 0 6.156067 1.771793 4.293653 28 1 0 4.160515 1.933931 2.867359 29 6 0 -1.192214 -0.378976 -0.909897 30 1 0 -0.821179 -0.211931 -1.930596 31 1 0 -1.760572 -1.319088 -0.934462 32 1 0 -1.889257 0.430636 -0.666806 33 1 0 0.679188 -1.229284 -0.098396 34 1 0 -0.688167 1.113887 1.293140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337018 0.000000 3 C 2.537064 1.523095 0.000000 4 H 2.839581 2.138774 1.102401 0.000000 5 C 3.169043 2.553617 1.546066 2.180342 0.000000 6 H 2.939885 2.814069 2.194613 2.542350 1.096484 7 H 4.182200 3.506864 2.197487 2.528198 1.096315 8 H 3.486275 2.826477 2.194135 3.097496 1.096532 9 Si 4.145108 2.849744 1.916864 2.409466 2.879657 10 C 4.874789 3.598305 3.128931 4.007330 3.562234 11 H 5.887324 4.585412 4.087478 4.852020 4.570092 12 H 4.504463 3.313513 3.336237 4.296029 3.884100 13 H 5.128872 3.963810 3.359181 4.307491 3.287834 14 C 4.621686 3.436485 3.107508 3.199127 4.486385 15 H 5.671662 4.451750 4.067662 4.200585 5.328074 16 H 4.763233 3.747151 3.334045 3.047647 4.765041 17 H 4.215005 3.129242 3.312268 3.529138 4.758788 18 C 5.611991 4.449005 3.101063 3.158688 3.516415 19 C 6.042863 5.033442 3.667152 3.273775 4.182356 20 C 7.319191 6.363771 4.939936 4.507409 5.205090 21 C 8.125846 7.104390 5.635002 5.420624 5.633827 22 C 7.827939 6.719371 5.295631 5.361033 5.167256 23 C 6.645918 5.472719 4.130475 4.369919 4.133618 24 H 6.708386 5.503860 4.311265 4.797591 4.187513 25 H 8.666124 7.552735 6.157568 6.321791 5.871164 26 H 9.140719 8.155599 6.671939 6.410626 6.591108 27 H 7.834136 6.982697 5.606370 4.995340 5.930949 28 H 5.593909 4.693168 3.481133 2.828501 4.275221 29 C 1.502527 2.521769 3.947124 4.284281 4.557795 30 H 2.161361 3.243813 4.592413 4.696680 5.323510 31 H 2.159968 3.245206 4.563860 4.985506 4.845545 32 H 2.159252 2.674386 4.195719 4.672333 4.951854 33 H 1.092505 2.096579 2.753868 2.780543 3.074004 34 H 2.074319 1.093104 2.253301 2.979625 3.307848 6 7 8 9 10 6 H 0.000000 7 H 1.772945 0.000000 8 H 1.764296 1.773563 0.000000 9 Si 3.860866 3.032323 3.132086 0.000000 10 C 4.589147 3.821974 3.176599 1.894886 0.000000 11 H 5.626331 4.686767 4.210379 2.511070 1.096407 12 H 4.780264 4.403719 3.389573 2.502675 1.096579 13 H 4.300968 3.444413 2.675615 2.522202 1.096084 14 C 5.295170 4.753639 4.825777 1.895613 3.095139 15 H 6.220557 5.481615 5.570940 2.506412 3.291339 16 H 5.450174 4.956509 5.316068 2.515489 4.057673 17 H 5.468124 5.245627 4.996033 2.512339 3.330235 18 C 4.478458 3.021990 3.943546 1.895465 3.102299 19 C 4.943030 3.600398 4.872922 2.879178 4.419301 20 C 5.897883 4.418887 5.884499 4.193335 5.542410 21 C 6.400581 4.726636 6.124169 4.726467 5.672453 22 C 6.058074 4.304392 5.424153 4.209303 4.730433 23 C 5.130649 3.457960 4.306299 2.901009 3.348571 24 H 5.234506 3.648258 4.076074 3.030355 2.815734 25 H 6.757797 4.988662 5.983170 5.056581 5.256836 26 H 7.298026 5.628156 7.085087 5.813532 6.715313 27 H 6.500813 5.164481 6.714552 5.033287 6.519877 28 H 4.901887 3.889531 5.094939 2.993752 4.780293 29 C 4.281460 5.613814 4.670816 5.337488 5.796547 30 H 4.971978 6.324523 5.587377 5.991626 6.657488 31 H 4.415708 5.919612 4.822869 6.053753 6.329989 32 H 4.889868 6.013022 4.915089 5.245514 5.466082 33 H 2.519329 3.979666 3.604307 4.591841 5.515629 34 H 3.738096 4.225378 3.303470 2.873473 3.199385 11 12 13 14 15 11 H 0.000000 12 H 1.767163 0.000000 13 H 1.770434 1.765533 0.000000 14 C 3.305159 3.305684 4.062218 0.000000 15 H 3.126362 3.588474 4.307410 1.096335 0.000000 16 H 4.310221 4.322428 4.937308 1.096526 1.768412 17 H 3.632576 3.168476 4.340701 1.096419 1.771701 18 C 3.327240 4.056308 3.335648 3.087799 3.315670 19 C 4.639903 5.288543 4.709710 3.531717 3.798986 20 C 5.641187 6.497413 5.697090 4.843939 4.955477 21 C 5.638921 6.724224 5.640496 5.634046 5.606469 22 C 4.628200 5.820336 4.565368 5.378033 5.299877 23 C 3.340887 4.432693 3.256306 4.231358 4.236406 24 H 2.720257 3.900452 2.524690 4.486570 4.442663 25 H 5.051859 6.349489 4.946279 6.286049 6.130799 26 H 6.634298 7.779332 6.634707 6.672873 6.598232 27 H 6.638493 7.428973 6.721214 5.457663 5.594062 28 H 5.098647 5.490074 5.210345 3.223146 3.664825 29 C 6.758572 5.181525 6.103146 5.536375 6.527178 30 H 7.582866 6.075571 7.042689 5.947009 6.953727 31 H 7.334041 5.691665 6.475546 6.470813 7.450438 32 H 6.340994 4.699729 5.877698 5.266715 6.159079 33 H 6.552209 5.305500 5.650240 5.218628 6.297943 34 H 4.095983 2.643633 3.739534 3.172702 4.065564 16 17 18 19 20 16 H 0.000000 17 H 1.766976 0.000000 18 C 3.289593 4.050096 0.000000 19 C 3.275213 4.557028 1.408546 0.000000 20 C 4.538397 5.899866 2.447594 1.395103 0.000000 21 C 5.547661 6.693639 2.831155 2.417260 1.396571 22 C 5.565238 6.374255 2.446626 2.782616 2.412818 23 C 4.588605 5.153232 1.406597 2.403188 2.784147 24 H 5.063437 5.270274 2.163436 3.396756 3.871508 25 H 6.561883 7.248681 3.426327 3.869920 3.400176 26 H 6.534245 7.743881 3.918238 3.403580 2.158346 27 H 4.956534 6.493761 3.427815 2.154933 1.087310 28 H 2.667394 4.170489 2.167116 1.088836 2.140767 29 C 5.732535 4.875090 6.962461 7.438982 8.749932 30 H 5.971768 5.259965 7.555363 7.864109 9.159273 31 H 6.720677 5.843981 7.629297 8.169876 9.441025 32 H 5.608760 4.457847 7.019097 7.615701 8.975661 33 H 5.200375 4.978356 5.775226 6.037361 7.208310 34 H 3.724786 2.613290 4.702119 5.447099 6.817463 21 22 23 24 25 21 C 0.000000 22 C 1.395096 0.000000 23 C 2.418309 1.396856 0.000000 24 H 3.394489 2.142878 1.087549 0.000000 25 H 2.156121 1.087322 2.155779 2.460652 0.000000 26 H 1.087083 2.157465 3.404932 4.290599 2.487103 27 H 2.157405 3.399908 3.871441 4.958817 4.301207 28 H 3.394115 3.871232 3.398173 4.310358 4.958552 29 C 9.564172 9.218253 7.980670 7.952120 10.034421 30 H 10.088493 9.869580 8.676225 8.747643 10.744382 31 H 10.176333 9.767687 8.541920 8.439789 10.522993 32 H 9.745432 9.307698 8.001067 7.882454 10.096679 33 H 8.047743 7.868177 6.807001 6.973886 8.718851 34 H 7.490951 6.986100 5.654240 5.547657 7.773096 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.289460 2.458217 0.000000 29 C 10.594632 9.257428 6.947583 0.000000 30 H 11.099638 9.558158 7.241710 1.098816 0.000000 31 H 11.190876 9.977971 7.752112 1.098838 1.760835 32 H 10.806711 9.546313 7.165889 1.095643 1.775062 33 H 9.005102 7.634970 5.560690 2.209910 2.577414 34 H 8.569231 7.501963 5.163366 2.708520 3.488260 31 32 33 34 31 H 0.000000 32 H 1.774749 0.000000 33 H 2.580601 3.110520 0.000000 34 H 3.468664 2.398091 3.049014 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950263 0.2920055 0.2832601 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.7038731501 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005151 0.000495 -0.003092 Rot= 1.000000 -0.000145 0.000178 -0.000147 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937010427 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001670079 0.001530954 -0.001708206 2 6 -0.003960679 -0.005875783 0.003260845 3 6 0.000240725 0.008373552 0.000558691 4 1 0.000471725 -0.005776885 -0.000383974 5 6 0.001305600 0.000370175 -0.001854486 6 1 0.000046252 -0.000205047 0.000157725 7 1 0.000013946 0.000008307 -0.000098748 8 1 0.000029370 0.000404371 -0.000233031 9 14 -0.000806423 -0.000247295 0.001017958 10 6 0.000047400 0.000285686 0.000159823 11 1 -0.000099392 -0.000006015 0.000061830 12 1 0.000009281 -0.000005511 -0.000008498 13 1 0.000027126 -0.000013621 -0.000014687 14 6 0.000025331 -0.000093167 -0.000134187 15 1 0.000023321 -0.000052509 0.000024201 16 1 0.000018355 0.000059998 -0.000024186 17 1 0.000038046 0.000033236 0.000025034 18 6 0.000017173 0.000068410 -0.000005512 19 6 -0.000001341 -0.000016521 0.000048323 20 6 0.000015738 -0.000007441 -0.000008168 21 6 0.000002540 0.000000381 -0.000005017 22 6 -0.000002115 -0.000007006 -0.000005746 23 6 0.000012300 -0.000011391 0.000008606 24 1 -0.000002766 0.000009770 0.000005890 25 1 -0.000000259 -0.000000192 0.000001720 26 1 0.000000215 0.000001384 -0.000000307 27 1 0.000002210 -0.000002065 0.000002690 28 1 0.000021911 0.000012665 -0.000009951 29 6 0.000113956 0.000157582 -0.000153967 30 1 -0.000058163 -0.000009277 0.000002722 31 1 0.000066971 0.000011365 0.000038511 32 1 0.000017022 -0.000002007 0.000000608 33 1 -0.000011978 0.000103001 -0.000109173 34 1 0.000706522 0.000900897 -0.000617332 ------------------------------------------------------------------- Cartesian Forces: Max 0.008373552 RMS 0.001337284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003598520 RMS 0.000510851 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 13 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.00097 0.00170 0.00247 0.00254 Eigenvalues --- 0.00308 0.00873 0.01377 0.01915 0.01989 Eigenvalues --- 0.02088 0.02127 0.02142 0.02149 0.02168 Eigenvalues --- 0.02281 0.02476 0.02677 0.02933 0.03095 Eigenvalues --- 0.03223 0.03745 0.04482 0.04766 0.05343 Eigenvalues --- 0.05386 0.05445 0.05471 0.05715 0.05759 Eigenvalues --- 0.07140 0.07173 0.08894 0.10362 0.12501 Eigenvalues --- 0.12785 0.13501 0.14161 0.14808 0.15125 Eigenvalues --- 0.15664 0.15887 0.15998 0.16000 0.16003 Eigenvalues --- 0.16010 0.16034 0.16044 0.16090 0.16159 Eigenvalues --- 0.16224 0.16473 0.16592 0.16971 0.17219 Eigenvalues --- 0.17536 0.18746 0.19224 0.19772 0.19855 Eigenvalues --- 0.20095 0.21992 0.22000 0.23188 0.23583 Eigenvalues --- 0.27629 0.31496 0.33421 0.33830 0.33851 Eigenvalues --- 0.33882 0.33997 0.34012 0.34056 0.34095 Eigenvalues --- 0.34121 0.34154 0.34177 0.34306 0.34474 Eigenvalues --- 0.34515 0.34792 0.34945 0.35115 0.35125 Eigenvalues --- 0.35128 0.35154 0.35565 0.41375 0.41426 Eigenvalues --- 0.44659 0.45556 0.46204 0.46349 0.59426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.91169185D-04 EMin= 8.74384458D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02925183 RMS(Int)= 0.00083006 Iteration 2 RMS(Cart)= 0.00109981 RMS(Int)= 0.00009251 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00009251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009251 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000261 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52660 0.00021 0.00000 -0.00015 -0.00015 2.52645 R2 2.83936 -0.00002 0.00000 0.00063 0.00063 2.83999 R3 2.06453 -0.00006 0.00000 -0.00047 -0.00047 2.06406 R4 2.87823 0.00031 0.00000 0.00272 0.00272 2.88095 R5 2.06567 0.00002 0.00000 -0.00016 -0.00016 2.06550 R6 2.08324 0.00011 0.00000 0.00030 0.00030 2.08353 R7 2.92164 -0.00156 0.00000 0.00087 0.00087 2.92252 R8 3.62235 0.00070 0.00000 -0.00041 -0.00041 3.62193 R9 2.07206 0.00006 0.00000 -0.00030 -0.00030 2.07176 R10 2.07174 -0.00006 0.00000 -0.00017 -0.00017 2.07157 R11 2.07215 -0.00018 0.00000 -0.00028 -0.00028 2.07186 R12 3.58082 0.00013 0.00000 -0.00043 -0.00043 3.58038 R13 3.58219 0.00002 0.00000 0.00041 0.00041 3.58260 R14 3.58191 0.00007 0.00000 -0.00038 -0.00038 3.58153 R15 2.07191 0.00003 0.00000 -0.00008 -0.00008 2.07183 R16 2.07223 0.00000 0.00000 0.00002 0.00002 2.07225 R17 2.07130 0.00000 0.00000 0.00001 0.00001 2.07131 R18 2.07177 -0.00003 0.00000 -0.00001 -0.00001 2.07177 R19 2.07213 0.00003 0.00000 0.00015 0.00015 2.07229 R20 2.07193 -0.00004 0.00000 -0.00005 -0.00005 2.07188 R21 2.66177 0.00003 0.00000 0.00024 0.00024 2.66201 R22 2.65808 0.00002 0.00000 -0.00025 -0.00025 2.65783 R23 2.63636 0.00000 0.00000 -0.00007 -0.00007 2.63630 R24 2.05760 0.00001 0.00000 -0.00002 -0.00002 2.05758 R25 2.63914 -0.00001 0.00000 -0.00002 -0.00002 2.63911 R26 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00000 0.00000 0.00006 0.00006 2.63974 R30 2.05474 0.00000 0.00000 -0.00004 -0.00004 2.05470 R31 2.05517 0.00000 0.00000 0.00010 0.00010 2.05527 R32 2.07646 -0.00002 0.00000 -0.00007 -0.00007 2.07639 R33 2.07650 -0.00005 0.00000 -0.00008 -0.00008 2.07642 R34 2.07046 -0.00001 0.00000 -0.00012 -0.00012 2.07034 A1 2.18458 -0.00007 0.00000 -0.00262 -0.00262 2.18196 A2 2.07621 0.00010 0.00000 0.00326 0.00326 2.07948 A3 2.02233 -0.00003 0.00000 -0.00064 -0.00064 2.02170 A4 2.17962 0.00030 0.00000 0.00530 0.00475 2.18437 A5 2.03946 0.00006 0.00000 -0.00062 -0.00117 2.03829 A6 2.05929 -0.00020 0.00000 0.00094 0.00039 2.05968 A7 1.88543 0.00031 0.00000 0.00201 0.00136 1.88679 A8 1.96546 -0.00068 0.00000 -0.00557 -0.00562 1.95983 A9 1.94361 0.00074 0.00000 0.01087 0.01077 1.95439 A10 1.91438 -0.00219 0.00000 -0.03517 -0.03515 1.87922 A11 1.78924 0.00188 0.00000 0.03410 0.03399 1.82322 A12 1.95611 0.00009 0.00000 -0.00386 -0.00375 1.95236 A13 1.94006 0.00048 0.00000 0.00253 0.00253 1.94259 A14 1.94424 -0.00002 0.00000 -0.00104 -0.00104 1.94320 A15 1.93935 -0.00068 0.00000 -0.00041 -0.00042 1.93893 A16 1.88330 -0.00017 0.00000 -0.00189 -0.00189 1.88141 A17 1.86969 0.00011 0.00000 0.00008 0.00008 1.86977 A18 1.88420 0.00028 0.00000 0.00068 0.00068 1.88488 A19 1.92582 0.00027 0.00000 -0.00195 -0.00195 1.92387 A20 1.90574 -0.00016 0.00000 0.00185 0.00185 1.90760 A21 1.90003 -0.00004 0.00000 0.00030 0.00031 1.90033 A22 1.91083 -0.00002 0.00000 0.00020 0.00021 1.91103 A23 1.91750 -0.00009 0.00000 0.00145 0.00145 1.91894 A24 1.90370 0.00005 0.00000 -0.00186 -0.00186 1.90184 A25 1.94343 0.00018 0.00000 0.00106 0.00106 1.94449 A26 1.93242 -0.00004 0.00000 -0.00076 -0.00076 1.93166 A27 1.95826 -0.00008 0.00000 -0.00063 -0.00063 1.95763 A28 1.87413 -0.00005 0.00000 0.00058 0.00058 1.87472 A29 1.87980 -0.00004 0.00000 0.00026 0.00026 1.88006 A30 1.87203 0.00003 0.00000 -0.00049 -0.00049 1.87154 A31 1.93661 -0.00010 0.00000 -0.00092 -0.00092 1.93569 A32 1.94820 0.00009 0.00000 -0.00065 -0.00065 1.94755 A33 1.94421 0.00005 0.00000 0.00259 0.00259 1.94680 A34 1.87622 -0.00001 0.00000 -0.00041 -0.00041 1.87580 A35 1.88143 0.00001 0.00000 -0.00081 -0.00081 1.88062 A36 1.87390 -0.00004 0.00000 0.00012 0.00012 1.87402 A37 2.10373 0.00004 0.00000 -0.00131 -0.00131 2.10241 A38 2.13348 0.00000 0.00000 0.00123 0.00123 2.13471 A39 2.04596 -0.00003 0.00000 0.00009 0.00009 2.04605 A40 2.12264 0.00002 0.00000 -0.00003 -0.00003 2.12261 A41 2.09182 0.00001 0.00000 0.00007 0.00007 2.09189 A42 2.06872 -0.00003 0.00000 -0.00004 -0.00004 2.06868 A43 2.09382 -0.00001 0.00000 -0.00006 -0.00006 2.09376 A44 2.09374 0.00001 0.00000 0.00012 0.00012 2.09386 A45 2.09563 0.00000 0.00000 -0.00006 -0.00006 2.09557 A46 2.08749 0.00000 0.00000 0.00004 0.00004 2.08752 A47 2.09748 0.00000 0.00000 -0.00010 -0.00010 2.09738 A48 2.09822 0.00000 0.00000 0.00007 0.00007 2.09828 A49 2.09498 0.00001 0.00000 0.00006 0.00006 2.09504 A50 2.09568 -0.00001 0.00000 0.00002 0.00002 2.09570 A51 2.09252 0.00000 0.00000 -0.00007 -0.00007 2.09245 A52 2.12148 0.00001 0.00000 -0.00009 -0.00009 2.12139 A53 2.09041 0.00000 0.00000 -0.00008 -0.00008 2.09034 A54 2.07129 -0.00001 0.00000 0.00017 0.00017 2.07146 A55 1.94484 0.00010 0.00000 -0.00020 -0.00020 1.94464 A56 1.94286 -0.00011 0.00000 0.00080 0.00080 1.94366 A57 1.94528 -0.00001 0.00000 -0.00065 -0.00065 1.94463 A58 1.85871 0.00000 0.00000 -0.00011 -0.00011 1.85860 A59 1.88450 -0.00002 0.00000 -0.00015 -0.00015 1.88435 A60 1.88399 0.00004 0.00000 0.00033 0.00033 1.88431 D1 3.08150 0.00103 0.00000 0.03248 0.03246 3.11396 D2 0.04762 -0.00082 0.00000 -0.03036 -0.03034 0.01727 D3 -0.07219 0.00091 0.00000 0.03328 0.03326 -0.03893 D4 -3.10607 -0.00095 0.00000 -0.02956 -0.02954 -3.13561 D5 2.10102 -0.00005 0.00000 0.00285 0.00285 2.10387 D6 -2.11000 -0.00005 0.00000 0.00311 0.00311 -2.10689 D7 -0.00550 -0.00008 0.00000 0.00363 0.00363 -0.00187 D8 -1.02880 0.00007 0.00000 0.00204 0.00204 -1.02676 D9 1.04336 0.00007 0.00000 0.00230 0.00230 1.04566 D10 -3.13532 0.00004 0.00000 0.00282 0.00282 -3.13250 D11 1.04719 -0.00360 0.00000 0.00000 0.00000 1.04719 D12 -1.06964 -0.00064 0.00000 0.04630 0.04631 -1.02334 D13 2.99914 -0.00082 0.00000 0.04712 0.04713 3.04627 D14 -2.20323 -0.00171 0.00000 0.06341 0.06342 -2.13981 D15 1.96313 0.00125 0.00000 0.10970 0.10972 2.07285 D16 -0.25128 0.00107 0.00000 0.11052 0.11055 -0.14073 D17 1.02547 -0.00073 0.00000 -0.00960 -0.00951 1.01596 D18 3.12647 -0.00062 0.00000 -0.01098 -0.01089 3.11558 D19 -1.05505 -0.00074 0.00000 -0.01110 -0.01101 -1.06606 D20 -1.07479 0.00083 0.00000 0.01586 0.01576 -1.05902 D21 1.02621 0.00094 0.00000 0.01448 0.01438 1.04060 D22 3.12787 0.00082 0.00000 0.01436 0.01427 -3.14105 D23 -3.04999 -0.00021 0.00000 -0.00257 -0.00257 -3.05256 D24 -0.94899 -0.00010 0.00000 -0.00395 -0.00395 -0.95294 D25 1.15267 -0.00022 0.00000 -0.00407 -0.00407 1.14860 D26 1.15846 -0.00066 0.00000 -0.00814 -0.00825 1.15021 D27 -0.94249 -0.00070 0.00000 -0.00836 -0.00846 -0.95095 D28 -3.01917 -0.00064 0.00000 -0.00737 -0.00747 -3.02664 D29 -3.11252 0.00103 0.00000 0.01719 0.01732 -3.09521 D30 1.06971 0.00099 0.00000 0.01697 0.01710 1.08681 D31 -1.00697 0.00105 0.00000 0.01796 0.01809 -0.98888 D32 -1.06103 -0.00042 0.00000 -0.00634 -0.00636 -1.06739 D33 3.12120 -0.00046 0.00000 -0.00655 -0.00658 3.11463 D34 1.04452 -0.00040 0.00000 -0.00556 -0.00558 1.03894 D35 -3.12904 0.00003 0.00000 0.00215 0.00215 -3.12689 D36 -1.04528 0.00006 0.00000 0.00307 0.00307 -1.04221 D37 1.04563 0.00001 0.00000 0.00150 0.00150 1.04713 D38 -1.03114 -0.00002 0.00000 0.00335 0.00335 -1.02779 D39 1.05262 0.00001 0.00000 0.00427 0.00427 1.05689 D40 -3.13966 -0.00003 0.00000 0.00271 0.00271 -3.13695 D41 1.05908 -0.00003 0.00000 0.00208 0.00208 1.06116 D42 -3.14034 0.00000 0.00000 0.00300 0.00300 -3.13735 D43 -1.04944 -0.00004 0.00000 0.00144 0.00144 -1.04800 D44 3.12465 0.00012 0.00000 0.00037 0.00037 3.12501 D45 -1.06620 0.00009 0.00000 -0.00121 -0.00121 -1.06741 D46 1.02837 0.00014 0.00000 0.00027 0.00027 1.02865 D47 1.01452 -0.00010 0.00000 0.00148 0.00148 1.01600 D48 3.10686 -0.00012 0.00000 -0.00010 -0.00010 3.10677 D49 -1.08175 -0.00008 0.00000 0.00139 0.00139 -1.08036 D50 -1.08415 0.00000 0.00000 0.00073 0.00073 -1.08342 D51 1.00820 -0.00003 0.00000 -0.00085 -0.00085 1.00734 D52 3.10277 0.00002 0.00000 0.00063 0.00063 3.10340 D53 1.16127 -0.00015 0.00000 -0.01042 -0.01042 1.15085 D54 -1.97339 -0.00014 0.00000 -0.01152 -0.01152 -1.98491 D55 -3.01124 0.00009 0.00000 -0.01173 -0.01173 -3.02298 D56 0.13728 0.00010 0.00000 -0.01284 -0.01284 0.12444 D57 -0.91669 0.00004 0.00000 -0.01175 -0.01175 -0.92844 D58 2.23184 0.00005 0.00000 -0.01286 -0.01286 2.21898 D59 -3.13396 0.00001 0.00000 -0.00065 -0.00065 -3.13461 D60 0.01005 0.00001 0.00000 -0.00267 -0.00267 0.00739 D61 0.00104 0.00000 0.00000 0.00040 0.00040 0.00144 D62 -3.13813 0.00000 0.00000 -0.00161 -0.00161 -3.13974 D63 3.13481 -0.00001 0.00000 0.00154 0.00154 3.13635 D64 -0.00843 -0.00001 0.00000 0.00199 0.00199 -0.00644 D65 -0.00007 0.00000 0.00000 0.00048 0.00048 0.00041 D66 3.13988 0.00000 0.00000 0.00092 0.00092 3.14080 D67 -0.00123 0.00000 0.00000 -0.00160 -0.00160 -0.00282 D68 -3.14092 0.00000 0.00000 -0.00141 -0.00141 3.14085 D69 3.13798 0.00000 0.00000 0.00039 0.00039 3.13837 D70 -0.00172 0.00000 0.00000 0.00058 0.00058 -0.00114 D71 0.00041 0.00000 0.00000 0.00189 0.00189 0.00230 D72 -3.14028 0.00000 0.00000 -0.00013 -0.00013 -3.14041 D73 3.14010 0.00000 0.00000 0.00171 0.00171 -3.14137 D74 -0.00059 0.00000 0.00000 -0.00031 -0.00031 -0.00089 D75 0.00054 0.00000 0.00000 -0.00103 -0.00103 -0.00049 D76 -3.14043 0.00000 0.00000 -0.00187 -0.00187 3.14088 D77 3.14123 0.00000 0.00000 0.00099 0.00099 -3.14097 D78 0.00026 0.00000 0.00000 0.00014 0.00014 0.00040 D79 -0.00071 0.00000 0.00000 -0.00017 -0.00017 -0.00088 D80 -3.14068 0.00000 0.00000 -0.00061 -0.00061 -3.14128 D81 3.14026 0.00000 0.00000 0.00068 0.00068 3.14093 D82 0.00029 0.00000 0.00000 0.00024 0.00024 0.00053 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.127736 0.001800 NO RMS Displacement 0.029253 0.001200 NO Predicted change in Energy=-2.557520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085635 -0.476321 0.096316 2 6 0 0.094763 0.367385 1.117600 3 6 0 1.202094 0.259895 2.159938 4 1 0 2.171262 0.318769 1.637554 5 6 0 1.160956 -1.084682 2.922940 6 1 0 1.247211 -1.935037 2.236364 7 1 0 1.978821 -1.156260 3.649360 8 1 0 0.215205 -1.201957 3.465026 9 14 0 1.210474 1.758544 3.354722 10 6 0 -0.366399 1.767904 4.405012 11 1 0 -0.388608 2.626831 5.086013 12 1 0 -1.256095 1.831746 3.767146 13 1 0 -0.465408 0.859544 5.010399 14 6 0 1.309568 3.361898 2.347942 15 1 0 1.299064 4.238511 3.006259 16 1 0 2.229282 3.408215 1.752520 17 1 0 0.465522 3.454585 1.654352 18 6 0 2.733678 1.640260 4.476273 19 6 0 4.029175 1.760058 3.936184 20 6 0 5.167136 1.668626 4.737994 21 6 0 5.036926 1.456641 6.112215 22 6 0 3.765494 1.334884 6.673394 23 6 0 2.631677 1.425592 5.862511 24 1 0 1.651275 1.327773 6.323075 25 1 0 3.655293 1.169063 7.742309 26 1 0 5.921352 1.385957 6.740341 27 1 0 6.154455 1.764409 4.292701 28 1 0 4.157751 1.928649 2.868202 29 6 0 -1.198289 -0.386871 -0.909957 30 1 0 -0.807939 -0.274040 -1.930845 31 1 0 -1.812356 -1.298064 -0.909778 32 1 0 -1.856613 0.464273 -0.703905 33 1 0 0.620886 -1.296879 -0.046972 34 1 0 -0.638103 1.170728 1.228206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336939 0.000000 3 C 2.541416 1.524534 0.000000 4 H 2.846255 2.141160 1.102559 0.000000 5 C 3.148634 2.550396 1.546529 2.154672 0.000000 6 H 2.912754 2.807297 2.196726 2.508403 1.096326 7 H 4.165143 3.504422 2.197084 2.502020 1.096227 8 H 3.459084 2.826261 2.194133 3.078704 1.096383 9 Si 4.158333 2.860918 1.916645 2.438182 2.876251 10 C 4.866235 3.602944 3.126439 4.024740 3.559016 11 H 5.883743 4.592064 4.085908 4.875650 4.566768 12 H 4.491342 3.315007 3.331146 4.309413 3.880770 13 H 5.106562 3.963571 3.356378 4.315153 3.283680 14 C 4.663511 3.457832 3.109552 3.241573 4.486065 15 H 5.710937 4.472470 4.068789 4.242459 5.325636 16 H 4.815753 3.769077 3.336618 3.092129 4.764171 17 H 4.264185 3.155371 3.317258 3.569758 4.764230 18 C 5.622497 4.456991 3.101059 3.181348 3.508790 19 C 6.056207 5.036224 3.660317 3.288290 4.164840 20 C 7.330592 6.366275 4.934821 4.517754 5.188893 21 C 8.134373 7.110390 5.635480 5.434094 5.626095 22 C 7.833877 6.728832 5.300746 5.379010 5.167575 23 C 6.652073 5.483604 4.136618 4.391731 4.135889 24 H 6.711493 5.517431 4.321323 4.821055 4.197770 25 H 8.669663 7.563520 6.165034 6.339825 5.876003 26 H 9.148500 8.160996 6.672294 6.421877 6.583159 27 H 7.846607 6.982321 5.598046 5.000550 5.910042 28 H 5.610130 4.691484 3.467317 2.837666 4.250170 29 C 1.502859 2.520292 3.950240 4.282711 4.554566 30 H 2.161486 3.243349 4.589098 4.686207 5.300275 31 H 2.160798 3.243622 4.575729 4.997225 4.855495 32 H 2.159035 2.671167 4.195123 4.661264 4.965781 33 H 1.092254 2.098286 2.762570 2.802072 3.026066 34 H 2.073444 1.093017 2.254787 2.964107 3.345984 6 7 8 9 10 6 H 0.000000 7 H 1.771526 0.000000 8 H 1.764101 1.773811 0.000000 9 Si 3.859355 3.028737 3.125267 0.000000 10 C 4.584599 3.823846 3.168898 1.894656 0.000000 11 H 5.622015 4.688334 4.201406 2.511644 1.096363 12 H 4.774777 4.405307 3.385167 2.501882 1.096590 13 H 4.293951 3.448209 2.664807 2.521516 1.096091 14 C 5.298477 4.749245 4.824342 1.895829 3.095354 15 H 6.221585 5.475326 5.566319 2.505895 3.291530 16 H 5.454257 4.949259 5.314402 2.515241 4.057572 17 H 5.477025 5.246906 5.002458 2.514511 3.332133 18 C 4.473202 3.012328 3.929825 1.895262 3.103522 19 C 4.927722 3.576469 4.851998 2.878051 4.420512 20 C 5.883057 4.396642 5.863643 4.192458 5.544433 21 C 6.394345 4.716452 6.109398 4.726167 5.675152 22 C 6.059817 4.306133 5.416063 4.209656 4.733456 23 C 5.134153 3.462690 4.300149 2.901668 3.351110 24 H 5.245036 3.664213 4.078023 3.031664 2.818455 25 H 6.763855 4.996991 5.979221 5.057227 5.260244 26 H 7.291256 5.617881 7.070014 5.813227 6.718293 27 H 6.480391 5.136158 6.690221 5.032175 6.521821 28 H 4.878375 3.856762 5.069572 2.992003 4.780748 29 C 4.275116 5.610112 4.669348 5.347189 5.795170 30 H 4.934387 6.299446 5.569855 6.011872 6.671400 31 H 4.434511 5.931177 4.822774 6.055271 6.303804 32 H 4.902610 6.023918 4.944567 5.249249 5.479163 33 H 2.452172 3.940384 3.536625 4.610287 5.494341 34 H 3.770486 4.257364 3.370628 2.878339 3.243846 11 12 13 14 15 11 H 0.000000 12 H 1.767514 0.000000 13 H 1.770571 1.765231 0.000000 14 C 3.304718 3.307285 4.062141 0.000000 15 H 3.125880 3.591699 4.306664 1.096331 0.000000 16 H 4.309998 4.323405 4.936684 1.096607 1.768208 17 H 3.631943 3.171982 4.343261 1.096391 1.771153 18 C 3.330732 4.056824 3.336010 3.085760 3.312094 19 C 4.646527 5.288459 4.708093 3.533364 3.802762 20 C 5.648502 6.498235 5.696874 4.843588 4.956329 21 C 5.644365 6.726230 5.643244 5.629649 5.599766 22 C 4.630926 5.823187 4.570781 5.371210 5.287931 23 C 3.341863 4.435120 3.261662 4.224860 4.224517 24 H 2.716431 3.903788 2.534306 4.478404 4.426930 25 H 5.053131 6.353173 4.953717 6.277750 6.115840 26 H 6.640194 7.781669 6.637810 6.668288 6.591357 27 H 6.647164 7.429468 6.719855 5.459577 5.599191 28 H 5.106420 5.488827 5.206303 3.230637 3.677854 29 C 6.759411 5.176958 6.094364 5.563858 6.554973 30 H 7.604420 6.091165 7.041534 6.000991 7.012672 31 H 7.306255 5.654976 6.443448 6.486477 7.461229 32 H 6.352547 4.713905 5.894485 5.266375 6.161857 33 H 6.539275 5.278148 5.604212 5.283379 6.357883 34 H 4.131000 2.695380 3.798900 3.138225 4.040467 16 17 18 19 20 16 H 0.000000 17 H 1.767099 0.000000 18 C 3.286170 4.049635 0.000000 19 C 3.274816 4.558267 1.408673 0.000000 20 C 4.535440 5.899464 2.447656 1.395068 0.000000 21 C 5.540618 6.690445 2.831073 2.417175 1.396558 22 C 5.556406 6.369752 2.446475 2.782557 2.412832 23 C 4.580910 5.149528 1.406464 2.403249 2.784270 24 H 5.054928 5.265578 2.163312 3.396841 3.871684 25 H 6.551708 7.243029 3.426134 3.869839 3.400168 26 H 6.526811 7.740323 3.918155 3.403467 2.158272 27 H 4.955966 6.494732 3.427948 2.154980 1.087317 28 H 2.674482 4.175460 2.167267 1.088825 2.140700 29 C 5.765388 4.909249 6.970014 7.444512 8.754602 30 H 6.029170 5.327099 7.566952 7.871293 9.162363 31 H 6.750684 5.860986 7.636080 8.182844 9.455786 32 H 5.603156 4.460454 7.020539 7.606049 8.966481 33 H 5.288007 5.049262 5.792272 6.068510 7.235917 34 H 3.674663 2.572079 4.705243 5.428069 6.802008 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418376 1.396890 0.000000 24 H 3.394658 2.143058 1.087600 0.000000 25 H 2.156112 1.087300 2.155746 2.460793 0.000000 26 H 1.087082 2.157502 3.405014 4.290810 2.487169 27 H 2.157365 3.399901 3.871572 4.959001 4.301168 28 H 3.394019 3.871165 3.398214 4.310408 4.958464 29 C 9.570128 9.225551 7.988741 7.960952 10.041907 30 H 10.092003 9.876126 8.686547 8.760179 10.750484 31 H 10.188692 9.774933 8.545854 8.438359 10.528082 32 H 9.745008 9.316147 8.011660 7.901225 10.110211 33 H 8.063427 7.872614 6.810074 6.966203 8.715583 34 H 7.492746 7.004905 5.677429 5.587808 7.801717 26 27 28 29 30 26 H 0.000000 27 H 2.487671 0.000000 28 H 4.289320 2.458251 0.000000 29 C 10.599965 9.260588 6.951495 0.000000 30 H 11.100830 9.558385 7.248501 1.098780 0.000000 31 H 11.204398 9.995729 7.767045 1.098795 1.760698 32 H 10.805695 9.530668 7.146812 1.095579 1.774882 33 H 9.019987 7.669721 5.604612 2.209583 2.576183 34 H 8.570671 7.475455 5.124865 2.704009 3.477902 31 32 33 34 31 H 0.000000 32 H 1.774872 0.000000 33 H 2.581686 3.109858 0.000000 34 H 3.470559 2.391004 3.049626 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950506 0.2918239 0.2826960 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.4758335568 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002949 0.000124 0.002531 Rot= 1.000000 -0.000218 -0.000256 -0.000530 Ang= -0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937265153 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957174 0.001001095 -0.001155555 2 6 -0.001481859 -0.002186885 0.001493462 3 6 0.000436472 0.002756207 -0.000198761 4 1 0.000003053 -0.001685903 -0.000280680 5 6 -0.000087615 0.000145505 -0.000150264 6 1 0.000028668 -0.000039818 0.000021077 7 1 0.000018439 -0.000009723 -0.000039765 8 1 -0.000014265 -0.000000484 0.000022049 9 14 -0.000184421 -0.000023220 0.000021398 10 6 -0.000003414 -0.000033654 0.000016540 11 1 -0.000016631 0.000013666 0.000019160 12 1 0.000026829 0.000025941 -0.000021553 13 1 0.000027842 0.000013668 0.000011256 14 6 0.000074040 0.000005838 -0.000090717 15 1 0.000005259 -0.000013197 0.000025465 16 1 -0.000033937 0.000009470 0.000016462 17 1 -0.000008989 0.000013907 0.000014709 18 6 0.000137117 0.000042601 -0.000124883 19 6 -0.000030815 -0.000159959 0.000043152 20 6 0.000005923 0.000110812 0.000005118 21 6 -0.000007877 -0.000159297 0.000001268 22 6 -0.000004461 0.000007527 -0.000001010 23 6 -0.000050904 -0.000011002 0.000032938 24 1 0.000018958 0.000012007 0.000008852 25 1 0.000001405 0.000034476 0.000019372 26 1 -0.000008944 0.000024579 0.000014835 27 1 -0.000009679 0.000028383 0.000000371 28 1 -0.000011443 0.000040360 -0.000009160 29 6 0.000145318 -0.000001047 0.000020062 30 1 0.000016246 -0.000001738 0.000014053 31 1 -0.000000329 -0.000002275 0.000012735 32 1 -0.000059971 -0.000001993 0.000000391 33 1 -0.000054222 -0.000048900 0.000070230 34 1 0.000167037 0.000093054 0.000167395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756207 RMS 0.000480366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384529 RMS 0.000173330 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 13 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-04 DEPred=-2.56D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.0263D+00 6.1856D-01 Trust test= 9.96D-01 RLast= 2.06D-01 DXMaxT set to 6.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00098 0.00170 0.00247 0.00254 Eigenvalues --- 0.00308 0.00872 0.01375 0.01924 0.01990 Eigenvalues --- 0.02088 0.02127 0.02142 0.02149 0.02168 Eigenvalues --- 0.02284 0.02472 0.02674 0.02926 0.03097 Eigenvalues --- 0.03219 0.03801 0.04460 0.04762 0.05343 Eigenvalues --- 0.05380 0.05456 0.05470 0.05716 0.05769 Eigenvalues --- 0.07142 0.07170 0.08899 0.10353 0.12500 Eigenvalues --- 0.12769 0.13513 0.14158 0.14780 0.15127 Eigenvalues --- 0.15637 0.15890 0.15998 0.16001 0.16003 Eigenvalues --- 0.16010 0.16035 0.16043 0.16092 0.16166 Eigenvalues --- 0.16223 0.16537 0.16580 0.16988 0.17232 Eigenvalues --- 0.17535 0.18728 0.19235 0.19772 0.19854 Eigenvalues --- 0.20091 0.21992 0.22000 0.23189 0.23587 Eigenvalues --- 0.27517 0.31528 0.33449 0.33827 0.33850 Eigenvalues --- 0.33883 0.33997 0.34013 0.34057 0.34095 Eigenvalues --- 0.34121 0.34160 0.34177 0.34305 0.34477 Eigenvalues --- 0.34517 0.34795 0.34945 0.35115 0.35125 Eigenvalues --- 0.35128 0.35154 0.35564 0.41375 0.41427 Eigenvalues --- 0.44660 0.45556 0.46205 0.46349 0.59421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.77494955D-06 EMin= 8.75405224D-04 Quartic linear search produced a step of 0.03582. Iteration 1 RMS(Cart)= 0.00775606 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52645 0.00006 -0.00001 0.00002 0.00001 2.52646 R2 2.83999 -0.00011 0.00002 -0.00037 -0.00034 2.83965 R3 2.06406 -0.00001 -0.00002 0.00003 0.00002 2.06408 R4 2.88095 -0.00028 0.00010 -0.00075 -0.00066 2.88030 R5 2.06550 -0.00003 -0.00001 -0.00003 -0.00003 2.06547 R6 2.08353 0.00005 0.00001 0.00019 0.00020 2.08373 R7 2.92252 -0.00015 0.00003 -0.00053 -0.00050 2.92202 R8 3.62193 -0.00001 -0.00001 -0.00010 -0.00011 3.62182 R9 2.07176 0.00002 -0.00001 0.00003 0.00002 2.07178 R10 2.07157 -0.00001 -0.00001 -0.00006 -0.00007 2.07150 R11 2.07186 0.00002 -0.00001 0.00014 0.00013 2.07199 R12 3.58038 -0.00001 -0.00002 -0.00009 -0.00010 3.58028 R13 3.58260 0.00003 0.00001 0.00005 0.00007 3.58267 R14 3.58153 0.00003 -0.00001 0.00022 0.00020 3.58173 R15 2.07183 0.00002 0.00000 0.00008 0.00007 2.07190 R16 2.07225 -0.00001 0.00000 -0.00002 -0.00002 2.07224 R17 2.07131 -0.00001 0.00000 -0.00004 -0.00004 2.07127 R18 2.07177 0.00000 0.00000 0.00004 0.00004 2.07181 R19 2.07229 -0.00004 0.00001 -0.00012 -0.00012 2.07217 R20 2.07188 0.00000 0.00000 -0.00003 -0.00003 2.07185 R21 2.66201 -0.00007 0.00001 -0.00016 -0.00015 2.66185 R22 2.65783 0.00005 -0.00001 0.00015 0.00014 2.65797 R23 2.63630 0.00001 0.00000 0.00004 0.00004 2.63634 R24 2.05758 0.00001 0.00000 0.00004 0.00004 2.05762 R25 2.63911 0.00004 0.00000 0.00005 0.00005 2.63917 R26 2.05473 -0.00001 0.00000 -0.00002 -0.00002 2.05471 R27 2.63635 -0.00002 0.00000 -0.00005 -0.00005 2.63630 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63974 -0.00001 0.00000 -0.00002 -0.00002 2.63972 R30 2.05470 0.00001 0.00000 0.00004 0.00004 2.05474 R31 2.05527 -0.00001 0.00000 -0.00005 -0.00004 2.05522 R32 2.07639 -0.00001 0.00000 -0.00001 -0.00002 2.07638 R33 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07641 R34 2.07034 0.00003 0.00000 0.00011 0.00011 2.07045 A1 2.18196 0.00011 -0.00009 0.00075 0.00066 2.18262 A2 2.07948 -0.00007 0.00012 -0.00047 -0.00035 2.07912 A3 2.02170 -0.00004 -0.00002 -0.00026 -0.00029 2.02141 A4 2.18437 0.00009 0.00017 0.00042 0.00057 2.18494 A5 2.03829 0.00024 -0.00004 0.00132 0.00125 2.03955 A6 2.05968 -0.00030 0.00001 -0.00165 -0.00166 2.05802 A7 1.88679 -0.00001 0.00005 -0.00045 -0.00043 1.88637 A8 1.95983 -0.00026 -0.00020 -0.00056 -0.00076 1.95907 A9 1.95439 0.00024 0.00039 -0.00010 0.00028 1.95467 A10 1.87922 -0.00042 -0.00126 0.00080 -0.00046 1.87877 A11 1.82322 0.00046 0.00122 -0.00007 0.00114 1.82437 A12 1.95236 0.00000 -0.00013 0.00042 0.00029 1.95265 A13 1.94259 0.00006 0.00009 0.00030 0.00039 1.94299 A14 1.94320 -0.00003 -0.00004 -0.00021 -0.00025 1.94295 A15 1.93893 0.00001 -0.00001 0.00026 0.00025 1.93918 A16 1.88141 -0.00004 -0.00007 -0.00038 -0.00045 1.88096 A17 1.86977 -0.00001 0.00000 0.00004 0.00004 1.86981 A18 1.88488 0.00001 0.00002 -0.00003 0.00000 1.88488 A19 1.92387 0.00004 -0.00007 0.00041 0.00034 1.92422 A20 1.90760 0.00000 0.00007 -0.00012 -0.00005 1.90755 A21 1.90033 -0.00004 0.00001 -0.00026 -0.00025 1.90008 A22 1.91103 0.00000 0.00001 0.00017 0.00017 1.91120 A23 1.91894 -0.00003 0.00005 -0.00031 -0.00025 1.91869 A24 1.90184 0.00003 -0.00007 0.00010 0.00004 1.90188 A25 1.94449 0.00003 0.00004 0.00011 0.00015 1.94464 A26 1.93166 -0.00005 -0.00003 -0.00034 -0.00036 1.93130 A27 1.95763 -0.00002 -0.00002 0.00003 0.00001 1.95764 A28 1.87472 0.00000 0.00002 -0.00007 -0.00005 1.87467 A29 1.88006 -0.00001 0.00001 -0.00012 -0.00011 1.87995 A30 1.87154 0.00004 -0.00002 0.00040 0.00038 1.87192 A31 1.93569 -0.00005 -0.00003 -0.00057 -0.00060 1.93509 A32 1.94755 0.00003 -0.00002 0.00028 0.00026 1.94780 A33 1.94680 0.00001 0.00009 0.00008 0.00017 1.94697 A34 1.87580 0.00001 -0.00001 0.00003 0.00002 1.87582 A35 1.88062 0.00001 -0.00003 -0.00002 -0.00005 1.88058 A36 1.87402 0.00000 0.00000 0.00021 0.00021 1.87423 A37 2.10241 0.00013 -0.00005 0.00067 0.00062 2.10303 A38 2.13471 -0.00013 0.00004 -0.00064 -0.00060 2.13411 A39 2.04605 0.00000 0.00000 -0.00002 -0.00002 2.04603 A40 2.12261 -0.00001 0.00000 0.00000 0.00000 2.12261 A41 2.09189 -0.00001 0.00000 -0.00010 -0.00009 2.09180 A42 2.06868 0.00002 0.00000 0.00009 0.00009 2.06877 A43 2.09376 0.00001 0.00000 0.00003 0.00002 2.09378 A44 2.09386 -0.00001 0.00000 -0.00005 -0.00005 2.09381 A45 2.09557 0.00000 0.00000 0.00002 0.00002 2.09559 A46 2.08752 0.00000 0.00000 -0.00001 -0.00001 2.08751 A47 2.09738 0.00001 0.00000 0.00008 0.00008 2.09746 A48 2.09828 -0.00001 0.00000 -0.00007 -0.00007 2.09821 A49 2.09504 -0.00001 0.00000 -0.00003 -0.00003 2.09501 A50 2.09570 0.00000 0.00000 -0.00002 -0.00002 2.09568 A51 2.09245 0.00001 0.00000 0.00005 0.00005 2.09250 A52 2.12139 0.00001 0.00000 0.00004 0.00003 2.12142 A53 2.09034 0.00001 0.00000 0.00013 0.00012 2.09046 A54 2.07146 -0.00002 0.00001 -0.00016 -0.00016 2.07131 A55 1.94464 -0.00003 -0.00001 -0.00027 -0.00028 1.94437 A56 1.94366 -0.00003 0.00003 -0.00019 -0.00017 1.94350 A57 1.94463 0.00006 -0.00002 0.00055 0.00053 1.94516 A58 1.85860 0.00002 0.00000 0.00005 0.00004 1.85864 A59 1.88435 0.00001 -0.00001 0.00010 0.00009 1.88444 A60 1.88431 -0.00003 0.00001 -0.00025 -0.00024 1.88407 D1 3.11396 0.00040 0.00116 0.00191 0.00308 3.11704 D2 0.01727 -0.00033 -0.00109 -0.00043 -0.00152 0.01576 D3 -0.03893 0.00043 0.00119 0.00363 0.00483 -0.03410 D4 -3.13561 -0.00031 -0.00106 0.00129 0.00023 -3.13538 D5 2.10387 0.00002 0.00010 -0.00341 -0.00331 2.10057 D6 -2.10689 0.00000 0.00011 -0.00366 -0.00354 -2.11043 D7 -0.00187 -0.00001 0.00013 -0.00373 -0.00360 -0.00547 D8 -1.02676 -0.00001 0.00007 -0.00508 -0.00500 -1.03176 D9 1.04566 -0.00002 0.00008 -0.00532 -0.00524 1.04042 D10 -3.13250 -0.00003 0.00010 -0.00540 -0.00529 -3.13780 D11 1.04719 -0.00138 0.00000 0.00000 0.00000 1.04720 D12 -1.02334 -0.00071 0.00166 -0.00037 0.00129 -1.02205 D13 3.04627 -0.00070 0.00169 -0.00041 0.00128 3.04755 D14 -2.13981 -0.00063 0.00227 0.00244 0.00471 -2.13510 D15 2.07285 0.00005 0.00393 0.00207 0.00600 2.07885 D16 -0.14073 0.00005 0.00396 0.00203 0.00599 -0.13474 D17 1.01596 -0.00017 -0.00034 -0.00211 -0.00245 1.01351 D18 3.11558 -0.00020 -0.00039 -0.00254 -0.00292 3.11266 D19 -1.06606 -0.00020 -0.00039 -0.00254 -0.00293 -1.06899 D20 -1.05902 0.00026 0.00056 -0.00175 -0.00119 -1.06021 D21 1.04060 0.00023 0.00052 -0.00217 -0.00166 1.03894 D22 -3.14105 0.00023 0.00051 -0.00217 -0.00166 3.14048 D23 -3.05256 -0.00005 -0.00009 -0.00236 -0.00245 -3.05501 D24 -0.95294 -0.00008 -0.00014 -0.00278 -0.00292 -0.95586 D25 1.14860 -0.00008 -0.00015 -0.00278 -0.00292 1.14568 D26 1.15021 -0.00018 -0.00030 -0.00820 -0.00850 1.14171 D27 -0.95095 -0.00020 -0.00030 -0.00859 -0.00890 -0.95985 D28 -3.02664 -0.00021 -0.00027 -0.00849 -0.00876 -3.03540 D29 -3.09521 0.00020 0.00062 -0.00883 -0.00820 -3.10341 D30 1.08681 0.00018 0.00061 -0.00921 -0.00860 1.07821 D31 -0.98888 0.00017 0.00065 -0.00911 -0.00846 -0.99734 D32 -1.06739 -0.00003 -0.00023 -0.00771 -0.00794 -1.07533 D33 3.11463 -0.00005 -0.00024 -0.00810 -0.00834 3.10629 D34 1.03894 -0.00007 -0.00020 -0.00800 -0.00820 1.03074 D35 -3.12689 -0.00002 0.00008 -0.00105 -0.00098 -3.12787 D36 -1.04221 -0.00003 0.00011 -0.00129 -0.00118 -1.04340 D37 1.04713 -0.00001 0.00005 -0.00100 -0.00094 1.04619 D38 -1.02779 0.00001 0.00012 -0.00083 -0.00071 -1.02850 D39 1.05689 0.00000 0.00015 -0.00107 -0.00092 1.05597 D40 -3.13695 0.00001 0.00010 -0.00078 -0.00068 -3.13764 D41 1.06116 0.00002 0.00007 -0.00079 -0.00072 1.06044 D42 -3.13735 0.00001 0.00011 -0.00103 -0.00092 -3.13827 D43 -1.04800 0.00002 0.00005 -0.00074 -0.00069 -1.04869 D44 3.12501 0.00003 0.00001 0.00486 0.00487 3.12988 D45 -1.06741 0.00002 -0.00004 0.00471 0.00466 -1.06275 D46 1.02865 0.00004 0.00001 0.00522 0.00523 1.03387 D47 1.01600 -0.00002 0.00005 0.00432 0.00438 1.02038 D48 3.10677 -0.00003 0.00000 0.00417 0.00417 3.11093 D49 -1.08036 0.00000 0.00005 0.00468 0.00473 -1.07563 D50 -1.08342 0.00000 0.00003 0.00453 0.00456 -1.07886 D51 1.00734 -0.00001 -0.00003 0.00438 0.00435 1.01169 D52 3.10340 0.00001 0.00002 0.00489 0.00491 3.10831 D53 1.15085 -0.00001 -0.00037 0.00146 0.00108 1.15193 D54 -1.98491 -0.00001 -0.00041 0.00160 0.00119 -1.98372 D55 -3.02298 0.00000 -0.00042 0.00161 0.00119 -3.02179 D56 0.12444 0.00000 -0.00046 0.00176 0.00130 0.12574 D57 -0.92844 0.00000 -0.00042 0.00169 0.00127 -0.92717 D58 2.21898 0.00000 -0.00046 0.00184 0.00138 2.22036 D59 -3.13461 -0.00002 -0.00002 -0.00026 -0.00028 -3.13490 D60 0.00739 0.00003 -0.00010 0.00151 0.00142 0.00880 D61 0.00144 -0.00002 0.00001 -0.00040 -0.00039 0.00105 D62 -3.13974 0.00003 -0.00006 0.00137 0.00131 -3.13843 D63 3.13635 -0.00001 0.00006 -0.00055 -0.00049 3.13586 D64 -0.00644 -0.00001 0.00007 -0.00084 -0.00077 -0.00721 D65 0.00041 -0.00001 0.00002 -0.00041 -0.00039 0.00002 D66 3.14080 -0.00001 0.00003 -0.00070 -0.00066 3.14013 D67 -0.00282 0.00004 -0.00006 0.00167 0.00161 -0.00121 D68 3.14085 0.00003 -0.00005 0.00124 0.00119 -3.14115 D69 3.13837 0.00000 0.00001 -0.00008 -0.00006 3.13831 D70 -0.00114 -0.00001 0.00002 -0.00051 -0.00049 -0.00164 D71 0.00230 -0.00005 0.00007 -0.00211 -0.00204 0.00026 D72 -3.14041 0.00000 0.00000 0.00008 0.00008 -3.14033 D73 -3.14137 -0.00004 0.00006 -0.00168 -0.00162 3.14020 D74 -0.00089 0.00001 -0.00001 0.00052 0.00051 -0.00039 D75 -0.00049 0.00003 -0.00004 0.00132 0.00128 0.00080 D76 3.14088 0.00005 -0.00007 0.00192 0.00185 -3.14045 D77 -3.14097 -0.00002 0.00004 -0.00088 -0.00084 3.14138 D78 0.00040 -0.00001 0.00001 -0.00028 -0.00027 0.00013 D79 -0.00088 0.00000 -0.00001 -0.00005 -0.00006 -0.00094 D80 -3.14128 0.00001 -0.00002 0.00023 0.00021 -3.14107 D81 3.14093 -0.00002 0.00002 -0.00065 -0.00063 3.14031 D82 0.00053 -0.00001 0.00001 -0.00037 -0.00036 0.00017 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.032842 0.001800 NO RMS Displacement 0.007756 0.001200 NO Predicted change in Energy=-3.189623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090801 -0.478484 0.099091 2 6 0 0.091935 0.365942 1.119372 3 6 0 1.204640 0.263320 2.155955 4 1 0 2.170800 0.325920 1.628242 5 6 0 1.172893 -1.081959 2.917628 6 1 0 1.257175 -1.931590 2.229891 7 1 0 1.996200 -1.151675 3.638004 8 1 0 0.231421 -1.202834 3.466464 9 14 0 1.212007 1.761091 3.351750 10 6 0 -0.366279 1.771201 4.399809 11 1 0 -0.388412 2.629223 5.082015 12 1 0 -1.254742 1.837339 3.760476 13 1 0 -0.467372 0.862197 5.003847 14 6 0 1.314361 3.365034 2.346166 15 1 0 1.308287 4.240706 3.005826 16 1 0 2.232875 3.409081 1.748836 17 1 0 0.468987 3.461572 1.654745 18 6 0 2.733325 1.640470 4.475792 19 6 0 4.030052 1.760700 3.938970 20 6 0 5.166109 1.667802 4.743346 21 6 0 5.032681 1.451925 6.116681 22 6 0 3.759909 1.330222 6.674767 23 6 0 2.628026 1.423328 5.861471 24 1 0 1.646585 1.325685 6.319796 25 1 0 3.647165 1.163109 7.743236 26 1 0 5.915567 1.380154 6.746850 27 1 0 6.154440 1.765078 4.300656 28 1 0 4.161053 1.932395 2.871758 29 6 0 -1.206492 -0.391790 -0.903783 30 1 0 -0.819184 -0.275796 -1.925466 31 1 0 -1.816728 -1.305546 -0.903392 32 1 0 -1.868091 0.456163 -0.694783 33 1 0 0.615592 -1.299037 -0.044925 34 1 0 -0.640110 1.169683 1.232320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336945 0.000000 3 C 2.541482 1.524187 0.000000 4 H 2.846086 2.140614 1.102663 0.000000 5 C 3.147262 2.549238 1.546264 2.154172 0.000000 6 H 2.910132 2.805297 2.196784 2.508594 1.096339 7 H 4.163252 3.503268 2.196645 2.500583 1.096191 8 H 3.459438 2.826544 2.194128 3.078529 1.096450 9 Si 4.158461 2.860859 1.916585 2.439156 2.876270 10 C 4.861394 3.598052 3.126719 4.025816 3.564609 11 H 5.880132 4.588650 4.086213 4.876814 4.571118 12 H 4.485927 3.309680 3.331754 4.308730 3.889230 13 H 5.098614 3.955785 3.356302 4.317667 3.289760 14 C 4.668668 3.463222 3.109477 3.238074 4.485793 15 H 5.716407 4.477948 4.068491 4.238776 5.325117 16 H 4.820196 3.773665 3.334490 3.086144 4.760156 17 H 4.272875 3.164130 3.319821 3.567799 4.768022 18 C 5.623270 4.457232 3.100817 3.186380 3.503490 19 C 6.061357 5.040263 3.661181 3.294674 4.157789 20 C 7.335581 6.369872 4.935626 4.525086 5.180753 21 C 8.135597 7.110796 5.635072 5.440987 5.617158 22 C 7.831916 6.726535 5.299750 5.385286 5.160170 23 C 6.649356 5.480632 4.135517 4.396998 4.130386 24 H 6.706021 5.512028 4.319897 4.825454 4.194744 25 H 8.666035 7.559808 6.163867 6.346155 5.869313 26 H 9.150065 8.161607 6.672067 6.429218 6.574032 27 H 7.854282 6.987998 5.599602 5.008229 5.902050 28 H 5.619456 4.699186 3.469664 2.843977 4.244706 29 C 1.502677 2.520561 3.950281 4.281630 4.554228 30 H 2.161123 3.242376 4.587429 4.683044 5.298474 31 H 2.160516 3.244756 4.577074 4.997122 4.856750 32 H 2.159296 2.672265 4.195898 4.661121 4.966177 33 H 1.092263 2.098084 2.762573 2.803327 3.022322 34 H 2.074224 1.093000 2.253375 2.961403 3.346213 6 7 8 9 10 6 H 0.000000 7 H 1.771216 0.000000 8 H 1.764191 1.773834 0.000000 9 Si 3.859599 3.030034 3.124030 0.000000 10 C 4.588552 3.834692 3.173841 1.894602 0.000000 11 H 5.625263 4.697524 4.204623 2.511735 1.096401 12 H 4.780925 4.417899 3.396730 2.501544 1.096580 13 H 4.298156 3.462715 2.667623 2.521458 1.096070 14 C 5.298210 4.747043 4.826308 1.895866 3.095530 15 H 6.221088 5.472719 5.568120 2.505478 3.293298 16 H 5.450338 4.942213 5.312798 2.515427 4.057821 17 H 5.480715 5.248595 5.009536 2.514665 3.330225 18 C 4.470202 3.006878 3.919521 1.895370 3.103290 19 C 4.923699 3.564978 4.841012 2.878577 4.420431 20 C 5.878167 4.384012 5.849968 4.192871 5.544008 21 C 6.388252 4.705613 6.092905 4.726307 5.674360 22 C 6.054752 4.300281 5.399982 4.209501 4.732370 23 C 5.130603 3.460297 4.286783 2.901361 3.350125 24 H 5.242977 3.667636 4.066645 3.031128 2.817172 25 H 6.759155 4.993680 5.962866 5.056948 5.258899 26 H 7.284997 5.606829 7.052821 5.813373 6.717374 27 H 6.475849 5.122257 6.677315 5.032701 6.521476 28 H 4.875950 3.845154 5.062148 2.992759 4.780968 29 C 4.273237 5.609143 4.671664 5.347298 5.789005 30 H 4.931523 6.296487 5.571003 6.010295 6.663664 31 H 4.433765 5.931810 4.827122 6.056710 6.300327 32 H 4.901262 6.024195 4.947342 5.250168 5.471712 33 H 2.446741 3.935957 3.533652 4.610585 5.490546 34 H 3.769979 4.257482 3.373396 2.876123 3.235706 11 12 13 14 15 11 H 0.000000 12 H 1.767505 0.000000 13 H 1.770515 1.765452 0.000000 14 C 3.305408 3.306723 4.062269 0.000000 15 H 3.128294 3.593715 4.308059 1.096352 0.000000 16 H 4.311543 4.322100 4.936906 1.096545 1.768187 17 H 3.629617 3.169145 4.341659 1.096376 1.771128 18 C 3.330222 4.056491 3.336017 3.085918 3.309496 19 C 4.645827 5.288363 4.708300 3.533538 3.798578 20 C 5.647276 6.497854 5.696751 4.843865 4.951930 21 C 5.643120 6.725469 5.642407 5.630513 5.596948 22 C 4.629560 5.822112 4.569565 5.371960 5.286066 23 C 3.340753 4.434126 3.260656 4.225317 4.223037 24 H 2.715239 3.902513 2.532856 4.478733 4.426533 25 H 5.051481 6.351823 4.952193 6.278440 6.114328 26 H 6.638675 7.780796 6.636886 6.669098 6.588251 27 H 6.645764 7.429199 6.719975 5.459510 5.593793 28 H 5.105725 5.489052 5.207057 3.229916 3.672131 29 C 6.754669 5.169784 6.084314 5.570512 6.562711 30 H 7.597992 6.081529 7.030944 6.004540 7.017304 31 H 7.303944 5.652010 6.435475 6.494434 7.470516 32 H 6.346892 4.704591 5.882283 5.276069 6.173058 33 H 6.536418 5.274095 5.597664 5.287642 6.362048 34 H 4.124774 2.686096 3.787981 3.143275 4.046326 16 17 18 19 20 16 H 0.000000 17 H 1.767175 0.000000 18 C 3.288575 4.049932 0.000000 19 C 3.277758 4.559806 1.408593 0.000000 20 C 4.539054 5.900850 2.447605 1.395090 0.000000 21 C 5.545038 6.691402 2.831096 2.417237 1.396587 22 C 5.560422 6.369729 2.446553 2.782602 2.412829 23 C 4.584008 5.149023 1.406537 2.403228 2.784212 24 H 5.057465 5.264167 2.163433 3.396835 3.871600 25 H 6.555718 7.242477 3.426247 3.869904 3.400183 26 H 6.531380 7.741258 3.918180 3.403553 2.158346 27 H 4.959154 6.496408 3.427860 2.154962 1.087306 28 H 2.675711 4.177422 2.167153 1.088844 2.140792 29 C 5.771677 4.919522 6.970801 7.450293 8.760253 30 H 6.032733 5.333405 7.567595 7.877437 9.169207 31 H 6.757315 5.873157 7.636597 8.187501 9.459729 32 H 5.613280 4.473779 7.022140 7.613250 8.973365 33 H 5.291461 5.057051 5.793304 6.073874 7.241331 34 H 3.679094 2.580948 4.703383 5.430071 6.803500 21 22 23 24 25 21 C 0.000000 22 C 1.395070 0.000000 23 C 2.418329 1.396881 0.000000 24 H 3.394530 2.142933 1.087577 0.000000 25 H 2.156095 1.087319 2.155782 2.460677 0.000000 26 H 1.087084 2.157441 3.404950 4.290635 2.487075 27 H 2.157396 3.399894 3.871502 4.958906 4.301180 28 H 3.394129 3.871228 3.398191 4.310407 4.958545 29 C 9.571493 9.223063 7.985415 7.954236 10.037262 30 H 10.094824 9.874785 8.683701 8.753805 10.747209 31 H 10.188203 9.771113 8.542012 8.431629 10.522003 32 H 9.747217 9.313894 8.008429 7.893879 10.105344 33 H 8.064977 7.871086 6.807839 6.961450 8.712522 34 H 7.491142 7.000441 5.672221 5.579939 7.795691 26 27 28 29 30 26 H 0.000000 27 H 2.487789 0.000000 28 H 4.289479 2.458320 0.000000 29 C 10.601684 9.269390 6.961831 0.000000 30 H 11.104418 9.568761 7.258941 1.098771 0.000000 31 H 11.203909 10.002518 7.776239 1.098789 1.760714 32 H 10.808191 9.540894 7.158914 1.095636 1.774979 33 H 9.021974 7.678002 5.614222 2.209236 2.577215 34 H 8.569203 7.478977 5.130366 2.705906 3.477512 31 32 33 34 31 H 0.000000 32 H 1.774760 0.000000 33 H 2.579377 3.109939 0.000000 34 H 3.474544 2.393903 3.050036 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1958360 0.2918531 0.2826649 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.5181374190 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000110 -0.000113 -0.000420 Rot= 1.000000 0.000106 0.000120 0.000196 Ang= 0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937268233 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920067 0.000909483 -0.000930934 2 6 -0.001434897 -0.001766237 0.001276682 3 6 0.000482112 0.002462183 -0.000212157 4 1 -0.000009829 -0.001599261 -0.000190338 5 6 -0.000010855 0.000012766 0.000031944 6 1 0.000001313 -0.000012969 -0.000001219 7 1 -0.000001238 -0.000012176 0.000003512 8 1 0.000005106 -0.000004571 -0.000002958 9 14 -0.000013435 -0.000024629 0.000013422 10 6 -0.000007154 0.000003224 -0.000002590 11 1 0.000000443 0.000000172 -0.000005796 12 1 0.000007785 0.000000834 0.000011947 13 1 0.000006554 -0.000005574 -0.000003193 14 6 0.000021091 0.000013656 -0.000000734 15 1 -0.000007199 -0.000001164 -0.000000847 16 1 -0.000006941 -0.000001569 0.000000960 17 1 -0.000012607 -0.000002144 -0.000010068 18 6 0.000046583 0.000010758 -0.000051111 19 6 -0.000010446 -0.000014438 0.000023208 20 6 0.000003362 -0.000015425 0.000006542 21 6 0.000010996 0.000023033 -0.000006279 22 6 -0.000018631 -0.000014336 0.000001278 23 6 -0.000019728 -0.000001043 0.000013645 24 1 0.000002833 0.000003964 0.000003441 25 1 -0.000000606 -0.000000226 0.000000344 26 1 -0.000002361 -0.000002735 0.000000279 27 1 -0.000000717 0.000001955 -0.000003222 28 1 0.000000943 0.000003818 -0.000000377 29 6 0.000019344 0.000002694 0.000019797 30 1 0.000002830 -0.000000788 -0.000006498 31 1 -0.000002813 -0.000002554 -0.000001558 32 1 0.000005883 0.000001098 -0.000002005 33 1 -0.000005546 0.000011826 0.000012045 34 1 0.000027757 0.000020372 0.000012840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462183 RMS 0.000423536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277804 RMS 0.000153669 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 13 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.08D-06 DEPred=-3.19D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.0403D+00 1.0348D-01 Trust test= 9.66D-01 RLast= 3.45D-02 DXMaxT set to 6.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00089 0.00099 0.00169 0.00248 0.00272 Eigenvalues --- 0.00322 0.00810 0.01370 0.01924 0.01983 Eigenvalues --- 0.02088 0.02129 0.02143 0.02151 0.02166 Eigenvalues --- 0.02285 0.02495 0.02662 0.02938 0.03072 Eigenvalues --- 0.03222 0.03827 0.04504 0.04763 0.05323 Eigenvalues --- 0.05382 0.05426 0.05470 0.05715 0.05773 Eigenvalues --- 0.07142 0.07170 0.08902 0.10348 0.12505 Eigenvalues --- 0.12726 0.13550 0.14090 0.14674 0.15128 Eigenvalues --- 0.15598 0.15795 0.15995 0.15998 0.16002 Eigenvalues --- 0.16003 0.16012 0.16044 0.16064 0.16149 Eigenvalues --- 0.16223 0.16233 0.16589 0.16993 0.17228 Eigenvalues --- 0.17553 0.18742 0.19173 0.19772 0.19855 Eigenvalues --- 0.20082 0.21995 0.22000 0.23016 0.23543 Eigenvalues --- 0.27740 0.31675 0.33396 0.33832 0.33853 Eigenvalues --- 0.33885 0.33996 0.34005 0.34052 0.34098 Eigenvalues --- 0.34121 0.34160 0.34192 0.34304 0.34480 Eigenvalues --- 0.34513 0.34818 0.34947 0.35115 0.35125 Eigenvalues --- 0.35128 0.35154 0.35562 0.41370 0.41425 Eigenvalues --- 0.44627 0.45554 0.46217 0.46349 0.59455 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.86981697D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97029 0.02971 Iteration 1 RMS(Cart)= 0.00296262 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 -0.00002 0.00000 -0.00003 -0.00003 2.52643 R2 2.83965 -0.00002 0.00001 -0.00009 -0.00008 2.83957 R3 2.06408 -0.00001 0.00000 -0.00004 -0.00004 2.06404 R4 2.88030 0.00003 0.00002 0.00003 0.00005 2.88035 R5 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R6 2.08373 -0.00001 -0.00001 -0.00002 -0.00002 2.08371 R7 2.92202 0.00003 0.00001 0.00008 0.00009 2.92211 R8 3.62182 -0.00002 0.00000 -0.00012 -0.00012 3.62170 R9 2.07178 0.00001 0.00000 0.00004 0.00003 2.07181 R10 2.07150 0.00000 0.00000 0.00001 0.00002 2.07152 R11 2.07199 -0.00001 0.00000 -0.00004 -0.00004 2.07195 R12 3.58028 -0.00001 0.00000 -0.00006 -0.00005 3.58022 R13 3.58267 0.00001 0.00000 0.00008 0.00008 3.58275 R14 3.58173 0.00000 -0.00001 0.00004 0.00004 3.58177 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07224 -0.00001 0.00000 -0.00004 -0.00004 2.07220 R17 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R18 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R19 2.07217 -0.00001 0.00000 -0.00003 -0.00003 2.07214 R20 2.07185 0.00002 0.00000 0.00004 0.00004 2.07189 R21 2.66185 -0.00002 0.00000 -0.00005 -0.00004 2.66181 R22 2.65797 0.00001 0.00000 0.00003 0.00003 2.65800 R23 2.63634 0.00000 0.00000 0.00000 0.00000 2.63633 R24 2.05762 0.00000 0.00000 0.00002 0.00002 2.05764 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63630 0.00001 0.00000 0.00002 0.00002 2.63632 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 -0.00001 0.00000 -0.00001 -0.00001 2.63971 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05522 0.00000 0.00000 -0.00002 -0.00002 2.05520 R32 2.07638 0.00001 0.00000 0.00001 0.00001 2.07639 R33 2.07641 0.00000 0.00000 0.00001 0.00001 2.07642 R34 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A1 2.18262 0.00001 -0.00002 0.00009 0.00007 2.18269 A2 2.07912 -0.00002 0.00001 -0.00012 -0.00011 2.07901 A3 2.02141 0.00001 0.00001 0.00003 0.00004 2.02145 A4 2.18494 0.00002 -0.00002 0.00008 0.00006 2.18501 A5 2.03955 0.00005 -0.00004 0.00026 0.00023 2.03978 A6 2.05802 -0.00004 0.00005 -0.00029 -0.00024 2.05778 A7 1.88637 -0.00002 0.00001 -0.00036 -0.00035 1.88602 A8 1.95907 -0.00012 0.00002 0.00020 0.00022 1.95929 A9 1.95467 0.00016 -0.00001 0.00017 0.00017 1.95483 A10 1.87877 -0.00041 0.00001 0.00010 0.00011 1.87888 A11 1.82437 0.00044 -0.00003 -0.00003 -0.00006 1.82430 A12 1.95265 -0.00003 -0.00001 -0.00011 -0.00012 1.95253 A13 1.94299 0.00001 -0.00001 0.00009 0.00008 1.94307 A14 1.94295 0.00002 0.00001 0.00003 0.00003 1.94299 A15 1.93918 0.00000 -0.00001 0.00002 0.00001 1.93919 A16 1.88096 -0.00001 0.00001 -0.00015 -0.00013 1.88083 A17 1.86981 -0.00001 0.00000 -0.00002 -0.00002 1.86979 A18 1.88488 -0.00001 0.00000 0.00002 0.00002 1.88490 A19 1.92422 0.00001 -0.00001 0.00013 0.00012 1.92433 A20 1.90755 -0.00001 0.00000 -0.00002 -0.00002 1.90753 A21 1.90008 0.00000 0.00001 -0.00025 -0.00025 1.89983 A22 1.91120 0.00000 -0.00001 0.00012 0.00012 1.91132 A23 1.91869 -0.00001 0.00001 -0.00010 -0.00009 1.91860 A24 1.90188 0.00001 0.00000 0.00013 0.00013 1.90200 A25 1.94464 0.00000 0.00000 0.00005 0.00005 1.94469 A26 1.93130 0.00001 0.00001 0.00009 0.00010 1.93140 A27 1.95764 -0.00001 0.00000 -0.00019 -0.00020 1.95744 A28 1.87467 0.00000 0.00000 -0.00003 -0.00003 1.87464 A29 1.87995 0.00001 0.00000 0.00003 0.00003 1.87998 A30 1.87192 0.00000 -0.00001 0.00006 0.00005 1.87197 A31 1.93509 0.00000 0.00002 -0.00006 -0.00004 1.93505 A32 1.94780 0.00000 -0.00001 -0.00001 -0.00002 1.94778 A33 1.94697 -0.00001 -0.00001 -0.00001 -0.00002 1.94695 A34 1.87582 0.00000 0.00000 0.00004 0.00004 1.87586 A35 1.88058 0.00000 0.00000 -0.00001 -0.00001 1.88056 A36 1.87423 0.00000 -0.00001 0.00006 0.00005 1.87429 A37 2.10303 0.00005 -0.00002 0.00019 0.00017 2.10320 A38 2.13411 -0.00005 0.00002 -0.00020 -0.00018 2.13393 A39 2.04603 0.00000 0.00000 0.00001 0.00001 2.04605 A40 2.12261 0.00000 0.00000 0.00001 0.00001 2.12262 A41 2.09180 0.00000 0.00000 -0.00001 -0.00001 2.09179 A42 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 A43 2.09378 0.00000 0.00000 -0.00001 -0.00001 2.09377 A44 2.09381 0.00000 0.00000 -0.00002 -0.00002 2.09379 A45 2.09559 0.00000 0.00000 0.00003 0.00003 2.09562 A46 2.08751 0.00000 0.00000 0.00001 0.00001 2.08752 A47 2.09746 0.00000 0.00000 0.00001 0.00001 2.09746 A48 2.09821 0.00000 0.00000 -0.00002 -0.00001 2.09820 A49 2.09501 0.00000 0.00000 0.00000 0.00000 2.09500 A50 2.09568 0.00000 0.00000 -0.00001 -0.00001 2.09568 A51 2.09250 0.00000 0.00000 0.00001 0.00001 2.09250 A52 2.12142 0.00000 0.00000 -0.00001 -0.00001 2.12140 A53 2.09046 0.00001 0.00000 0.00002 0.00002 2.09048 A54 2.07131 0.00000 0.00000 -0.00001 -0.00001 2.07130 A55 1.94437 0.00000 0.00001 -0.00006 -0.00005 1.94432 A56 1.94350 0.00000 0.00000 0.00006 0.00006 1.94356 A57 1.94516 0.00000 -0.00002 0.00000 -0.00002 1.94514 A58 1.85864 0.00000 0.00000 0.00001 0.00001 1.85865 A59 1.88444 0.00000 0.00000 0.00000 -0.00001 1.88443 A60 1.88407 0.00000 0.00001 0.00001 0.00001 1.88409 D1 3.11704 0.00034 -0.00009 0.00105 0.00096 3.11800 D2 0.01576 -0.00032 0.00005 -0.00050 -0.00046 0.01530 D3 -0.03410 0.00034 -0.00014 0.00123 0.00109 -0.03301 D4 -3.13538 -0.00033 -0.00001 -0.00033 -0.00033 -3.13571 D5 2.10057 0.00000 0.00010 0.00037 0.00047 2.10104 D6 -2.11043 0.00000 0.00011 0.00038 0.00048 -2.10995 D7 -0.00547 0.00000 0.00011 0.00042 0.00053 -0.00494 D8 -1.03176 0.00000 0.00015 0.00020 0.00035 -1.03142 D9 1.04042 0.00000 0.00016 0.00020 0.00036 1.04078 D10 -3.13780 0.00000 0.00016 0.00025 0.00041 -3.13739 D11 1.04720 -0.00128 0.00000 0.00000 0.00000 1.04720 D12 -1.02205 -0.00068 -0.00004 -0.00001 -0.00004 -1.02209 D13 3.04755 -0.00067 -0.00004 -0.00016 -0.00019 3.04736 D14 -2.13510 -0.00060 -0.00014 0.00158 0.00144 -2.13365 D15 2.07885 -0.00001 -0.00018 0.00158 0.00140 2.08025 D16 -0.13474 0.00000 -0.00018 0.00143 0.00125 -0.13349 D17 1.01351 -0.00015 0.00007 -0.00008 0.00000 1.01350 D18 3.11266 -0.00015 0.00009 -0.00018 -0.00009 3.11256 D19 -1.06899 -0.00015 0.00009 -0.00013 -0.00004 -1.06903 D20 -1.06021 0.00021 0.00004 0.00019 0.00022 -1.05998 D21 1.03894 0.00021 0.00005 0.00009 0.00014 1.03907 D22 3.14048 0.00021 0.00005 0.00014 0.00019 3.14067 D23 -3.05501 -0.00006 0.00007 0.00023 0.00030 -3.05471 D24 -0.95586 -0.00006 0.00009 0.00012 0.00021 -0.95565 D25 1.14568 -0.00006 0.00009 0.00018 0.00026 1.14594 D26 1.14171 -0.00012 0.00025 0.00201 0.00226 1.14398 D27 -0.95985 -0.00012 0.00026 0.00180 0.00206 -0.95779 D28 -3.03540 -0.00012 0.00026 0.00181 0.00207 -3.03334 D29 -3.10341 0.00020 0.00024 0.00165 0.00189 -3.10151 D30 1.07821 0.00020 0.00026 0.00144 0.00169 1.07991 D31 -0.99734 0.00019 0.00025 0.00145 0.00170 -0.99564 D32 -1.07533 -0.00006 0.00024 0.00170 0.00193 -1.07340 D33 3.10629 -0.00006 0.00025 0.00148 0.00173 3.10802 D34 1.03074 -0.00006 0.00024 0.00149 0.00174 1.03247 D35 -3.12787 0.00000 0.00003 0.00085 0.00088 -3.12699 D36 -1.04340 0.00000 0.00004 0.00091 0.00094 -1.04246 D37 1.04619 0.00000 0.00003 0.00091 0.00094 1.04713 D38 -1.02850 -0.00001 0.00002 0.00098 0.00100 -1.02751 D39 1.05597 0.00000 0.00003 0.00103 0.00106 1.05703 D40 -3.13764 0.00000 0.00002 0.00104 0.00106 -3.13658 D41 1.06044 0.00000 0.00002 0.00115 0.00117 1.06161 D42 -3.13827 0.00000 0.00003 0.00120 0.00123 -3.13704 D43 -1.04869 0.00001 0.00002 0.00121 0.00123 -1.04746 D44 3.12988 0.00000 -0.00014 -0.00084 -0.00099 3.12890 D45 -1.06275 0.00000 -0.00014 -0.00084 -0.00098 -1.06372 D46 1.03387 0.00000 -0.00016 -0.00078 -0.00093 1.03294 D47 1.02038 -0.00001 -0.00013 -0.00106 -0.00119 1.01919 D48 3.11093 0.00000 -0.00012 -0.00105 -0.00118 3.10976 D49 -1.07563 0.00000 -0.00014 -0.00099 -0.00113 -1.07677 D50 -1.07886 0.00000 -0.00014 -0.00109 -0.00122 -1.08008 D51 1.01169 0.00000 -0.00013 -0.00108 -0.00121 1.01048 D52 3.10831 0.00000 -0.00015 -0.00102 -0.00117 3.10714 D53 1.15193 -0.00001 -0.00003 -0.00301 -0.00305 1.14889 D54 -1.98372 -0.00001 -0.00004 -0.00304 -0.00308 -1.98680 D55 -3.02179 0.00000 -0.00004 -0.00308 -0.00311 -3.02490 D56 0.12574 0.00000 -0.00004 -0.00311 -0.00315 0.12259 D57 -0.92717 0.00000 -0.00004 -0.00291 -0.00295 -0.93011 D58 2.22036 0.00000 -0.00004 -0.00294 -0.00298 2.21738 D59 -3.13490 0.00000 0.00001 -0.00011 -0.00011 -3.13500 D60 0.00880 0.00000 -0.00004 0.00007 0.00003 0.00883 D61 0.00105 0.00000 0.00001 -0.00009 -0.00008 0.00098 D62 -3.13843 0.00000 -0.00004 0.00010 0.00006 -3.13837 D63 3.13586 0.00000 0.00001 0.00002 0.00004 3.13590 D64 -0.00721 0.00000 0.00002 0.00001 0.00004 -0.00717 D65 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 D66 3.14013 0.00000 0.00002 -0.00002 0.00000 3.14014 D67 -0.00121 0.00000 -0.00005 0.00007 0.00002 -0.00119 D68 -3.14115 0.00000 -0.00004 0.00016 0.00012 -3.14103 D69 3.13831 0.00000 0.00000 -0.00012 -0.00012 3.13819 D70 -0.00164 0.00000 0.00001 -0.00003 -0.00001 -0.00165 D71 0.00026 0.00001 0.00006 0.00005 0.00012 0.00037 D72 -3.14033 0.00000 0.00000 0.00002 0.00002 -3.14031 D73 3.14020 0.00000 0.00005 -0.00004 0.00001 3.14021 D74 -0.00039 0.00000 -0.00002 -0.00007 -0.00009 -0.00047 D75 0.00080 -0.00001 -0.00004 -0.00015 -0.00019 0.00061 D76 -3.14045 0.00000 -0.00006 0.00003 -0.00003 -3.14047 D77 3.14138 0.00000 0.00003 -0.00011 -0.00009 3.14129 D78 0.00013 0.00000 0.00001 0.00007 0.00007 0.00021 D79 -0.00094 0.00000 0.00000 0.00012 0.00013 -0.00081 D80 -3.14107 0.00000 -0.00001 0.00013 0.00013 -3.14094 D81 3.14031 0.00000 0.00002 -0.00005 -0.00003 3.14027 D82 0.00017 0.00000 0.00001 -0.00004 -0.00003 0.00014 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011253 0.001800 NO RMS Displacement 0.002963 0.001200 NO Predicted change in Energy=-1.899430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089719 -0.478014 0.098496 2 6 0 0.092313 0.366132 1.119112 3 6 0 1.203875 0.262913 2.156900 4 1 0 2.170435 0.325242 1.629910 5 6 0 1.171004 -1.082387 2.918587 6 1 0 1.255724 -1.932122 2.231004 7 1 0 1.993627 -1.152392 3.639726 8 1 0 0.228995 -1.202984 3.466519 9 14 0 1.211004 1.760498 3.352829 10 6 0 -0.366377 1.769428 4.402208 11 1 0 -0.388998 2.627860 5.083880 12 1 0 -1.255512 1.834017 3.763687 13 1 0 -0.465659 0.860660 5.006902 14 6 0 1.311681 3.364642 2.347313 15 1 0 1.304433 4.240253 3.007043 16 1 0 2.230255 3.409773 1.750185 17 1 0 0.466286 3.460222 1.655748 18 6 0 2.733250 1.640351 4.475700 19 6 0 4.029692 1.757675 3.937609 20 6 0 5.166261 1.665150 4.741302 21 6 0 5.033622 1.452568 6.115227 22 6 0 3.761125 1.333626 6.674563 23 6 0 2.628732 1.426419 5.861952 24 1 0 1.647535 1.331085 6.321260 25 1 0 3.649009 1.169063 7.743495 26 1 0 5.916898 1.381111 6.744882 27 1 0 6.154356 1.760252 4.297613 28 1 0 4.160074 1.926887 2.869914 29 6 0 -1.203582 -0.390055 -0.906236 30 1 0 -0.814349 -0.274962 -1.927295 31 1 0 -1.815181 -1.302907 -0.906595 32 1 0 -1.864259 0.458957 -0.698637 33 1 0 0.615934 -1.299399 -0.044226 34 1 0 -0.638610 1.171068 1.230833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336927 0.000000 3 C 2.541532 1.524214 0.000000 4 H 2.845830 2.140369 1.102652 0.000000 5 C 3.147634 2.549489 1.546312 2.154291 0.000000 6 H 2.910711 2.805674 2.196898 2.508726 1.096357 7 H 4.163584 3.503485 2.196718 2.500805 1.096199 8 H 3.459875 2.826858 2.194162 3.078603 1.096427 9 Si 4.158545 2.860982 1.916522 2.439040 2.876136 10 C 4.863072 3.599771 3.126770 4.025757 3.563358 11 H 5.881332 4.589821 4.086249 4.876746 4.570342 12 H 4.487559 3.311358 3.331474 4.308888 3.886847 13 H 5.101551 3.958636 3.356659 4.317376 3.288641 14 C 4.667666 3.462137 3.109437 3.238838 4.485778 15 H 5.715360 4.476866 4.068425 4.239547 5.325047 16 H 4.819257 3.772638 3.334906 3.087454 4.760953 17 H 4.271285 3.162472 3.319333 3.568318 4.767251 18 C 5.622859 4.457002 3.100509 3.185089 3.504071 19 C 6.058601 5.038181 3.659300 3.291531 4.156495 20 C 7.333084 6.368097 4.934157 4.522287 5.180089 21 C 8.134914 7.110418 5.634766 5.439372 5.618213 22 C 7.832988 6.727501 5.300494 5.384762 5.162674 23 C 6.650884 5.481985 4.136589 4.396908 4.133095 24 H 6.709224 5.514726 4.322005 4.826377 4.198823 25 H 8.668158 7.561563 6.165212 6.346191 5.872757 26 H 9.149330 8.161205 6.671771 6.427580 6.575170 27 H 7.850535 6.985328 5.597494 5.004750 5.900518 28 H 5.614717 4.695524 3.466455 2.839285 4.241773 29 C 1.502635 2.520554 3.950318 4.281083 4.554915 30 H 2.161052 3.242473 4.587285 4.682189 5.298692 31 H 2.160527 3.244644 4.577281 4.996986 4.857772 32 H 2.159242 2.672265 4.195947 4.660340 4.967180 33 H 1.092241 2.097982 2.762508 2.803331 3.022161 34 H 2.074352 1.093001 2.253241 2.960645 3.346831 6 7 8 9 10 6 H 0.000000 7 H 1.771152 0.000000 8 H 1.764174 1.773834 0.000000 9 Si 3.859526 3.029808 3.124019 0.000000 10 C 4.587681 3.832497 3.172573 1.894573 0.000000 11 H 5.624717 4.696039 4.203943 2.511745 1.096400 12 H 4.779040 4.414851 3.393441 2.501582 1.096559 13 H 4.297488 3.459717 2.667200 2.521283 1.096071 14 C 5.298336 4.747523 4.825768 1.895910 3.095671 15 H 6.221160 5.473198 5.567451 2.505490 3.292881 16 H 5.451306 4.943653 5.313037 2.515441 4.057888 17 H 5.480101 5.248347 5.008062 2.514706 3.330938 18 C 4.470382 3.007542 3.921006 1.895391 3.103183 19 C 4.921585 3.564096 4.840735 2.878711 4.420567 20 C 5.876586 4.383790 5.850458 4.192970 5.544000 21 C 6.388727 4.706961 6.095248 4.726317 5.674048 22 C 6.057010 4.302856 5.403876 4.209425 4.731785 23 C 5.133102 3.462933 4.290757 2.901251 3.349505 24 H 5.247117 3.671248 4.072261 3.030931 2.816159 25 H 6.762598 4.997035 5.967883 5.056839 5.258133 26 H 7.285544 5.608269 7.055313 5.813381 6.717027 27 H 6.473106 5.121325 6.676929 5.032827 6.521578 28 H 4.871900 3.842924 5.060179 2.992976 4.781367 29 C 4.274158 5.609730 4.672699 5.347404 5.791706 30 H 4.931818 6.296534 5.571626 6.010396 6.666545 31 H 4.435189 5.932851 4.828330 6.056810 6.302513 32 H 4.902484 6.025042 4.948968 5.250298 5.475364 33 H 2.446700 3.935880 3.533319 4.610538 5.491212 34 H 3.770760 4.257923 3.374486 2.875999 3.238791 11 12 13 14 15 11 H 0.000000 12 H 1.767468 0.000000 13 H 1.770535 1.765466 0.000000 14 C 3.305141 3.307477 4.062299 0.000000 15 H 3.127423 3.593856 4.307471 1.096353 0.000000 16 H 4.311079 4.322935 4.936814 1.096530 1.768202 17 H 3.629934 3.170574 4.342404 1.096399 1.771139 18 C 3.330688 4.056437 3.335133 3.086109 3.310281 19 C 4.647147 5.288615 4.707038 3.535388 3.802129 20 C 5.648457 6.497954 5.695285 4.845332 4.955050 21 C 5.643561 6.725209 5.640996 5.630812 5.598111 22 C 4.629128 5.821532 4.568424 5.371210 5.285312 23 C 3.339992 4.433531 3.259824 4.224218 4.221604 24 H 2.712969 3.901513 2.532672 4.476651 4.423236 25 H 5.050459 6.351012 4.951217 6.277137 6.112547 26 H 6.639098 7.780495 6.635396 6.669410 6.589459 27 H 6.647288 7.429445 6.718405 5.461616 5.598012 28 H 5.107549 5.489629 5.205859 3.233202 3.677656 29 C 6.756689 5.172753 6.088843 5.568651 6.560765 30 H 7.600255 6.085203 7.035219 6.003249 7.015988 31 H 7.305527 5.653765 6.439851 6.492395 7.468278 32 H 6.349649 4.708896 5.888177 5.273274 6.170160 33 H 6.536874 5.274543 5.599071 5.287419 6.361762 34 H 4.126805 2.689874 3.792751 3.140371 4.043542 16 17 18 19 20 16 H 0.000000 17 H 1.767216 0.000000 18 C 3.288205 4.050084 0.000000 19 C 3.279059 4.561077 1.408570 0.000000 20 C 4.539892 5.901922 2.447591 1.395088 0.000000 21 C 5.544647 6.691650 2.831082 2.417227 1.396587 22 C 5.559087 6.369213 2.446550 2.782600 2.412843 23 C 4.582478 5.148269 1.406550 2.403229 2.784223 24 H 5.055219 5.262659 2.163449 3.396828 3.871601 25 H 6.553885 7.241533 3.426253 3.869903 3.400194 26 H 6.530988 7.741522 3.918164 3.403547 2.158349 27 H 4.960734 6.497961 3.427836 2.154950 1.087307 28 H 2.678982 4.179639 2.167136 1.088855 2.140797 29 C 5.769445 4.916997 6.970396 7.447330 8.757479 30 H 6.030816 5.331963 7.566520 7.873592 9.165256 31 H 6.755249 5.870102 7.636760 8.185110 9.457729 32 H 5.609732 4.470142 7.021862 7.610526 8.970845 33 H 5.291714 5.056313 5.792658 6.070787 7.238460 34 H 3.675856 2.577125 4.703066 5.428056 6.801767 21 22 23 24 25 21 C 0.000000 22 C 1.395081 0.000000 23 C 2.418331 1.396875 0.000000 24 H 3.394523 2.142916 1.087566 0.000000 25 H 2.156104 1.087321 2.155784 2.460671 0.000000 26 H 1.087083 2.157442 3.404945 4.290619 2.487069 27 H 2.157414 3.399920 3.871514 4.958908 4.301206 28 H 3.394131 3.871237 3.398200 4.310409 4.958556 29 C 9.570732 9.224310 7.987150 7.957882 10.039738 30 H 10.092833 9.874942 8.684576 8.756651 10.748533 31 H 10.188461 9.773457 8.544637 8.436244 10.525782 32 H 9.746629 9.315261 8.010261 7.897612 10.107917 33 H 8.064003 7.871923 6.809139 6.964414 8.714439 34 H 7.490712 7.001307 5.673446 5.582519 7.797337 26 27 28 29 30 26 H 0.000000 27 H 2.487822 0.000000 28 H 4.289485 2.458303 0.000000 29 C 10.600843 9.265156 6.956747 0.000000 30 H 11.102203 9.563181 7.253016 1.098777 0.000000 31 H 11.204201 9.999013 7.771568 1.098796 1.760728 32 H 10.807533 9.536985 7.154158 1.095634 1.774978 33 H 9.020939 7.673796 5.609105 2.209209 2.577039 34 H 8.568754 7.476408 5.126911 2.706171 3.477881 31 32 33 34 31 H 0.000000 32 H 1.774772 0.000000 33 H 2.579538 3.109892 0.000000 34 H 3.474690 2.394196 3.050060 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1954926 0.2919068 0.2826532 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.5178120147 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000365 -0.000007 0.000147 Rot= 1.000000 -0.000023 -0.000033 -0.000034 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937268412 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000915187 0.000887574 -0.000893623 2 6 -0.001397414 -0.001695969 0.001283784 3 6 0.000466245 0.002418655 -0.000219440 4 1 0.000009908 -0.001608466 -0.000173733 5 6 0.000006205 0.000010919 -0.000003680 6 1 -0.000001961 -0.000001691 -0.000002456 7 1 -0.000003597 -0.000003644 0.000002174 8 1 -0.000004087 -0.000000338 0.000002525 9 14 0.000008044 -0.000008482 0.000001577 10 6 -0.000002838 0.000002330 0.000003858 11 1 0.000000699 -0.000000289 -0.000002550 12 1 -0.000001653 0.000000409 -0.000002307 13 1 -0.000000349 -0.000002140 -0.000002245 14 6 -0.000003407 0.000005131 0.000009583 15 1 -0.000001402 -0.000000106 -0.000003241 16 1 0.000000692 -0.000002793 -0.000002424 17 1 0.000000798 0.000004176 -0.000000720 18 6 0.000013675 0.000004469 -0.000020194 19 6 -0.000005662 0.000001262 0.000005976 20 6 0.000001403 -0.000003563 0.000009176 21 6 0.000005832 0.000007513 -0.000004811 22 6 -0.000007165 0.000001370 0.000002060 23 6 -0.000005342 -0.000003640 0.000005066 24 1 -0.000000672 -0.000000933 0.000000259 25 1 -0.000000217 -0.000001959 -0.000000638 26 1 -0.000000611 -0.000002883 0.000000194 27 1 -0.000000373 -0.000001018 -0.000000593 28 1 0.000000070 -0.000002721 0.000000025 29 6 0.000003325 0.000003521 0.000008677 30 1 -0.000000258 -0.000001092 -0.000003044 31 1 -0.000000722 -0.000000262 -0.000002395 32 1 0.000001602 -0.000000172 -0.000002194 33 1 0.000004027 0.000000691 0.000001345 34 1 0.000000020 -0.000005859 0.000004011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418655 RMS 0.000415813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001268616 RMS 0.000152262 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 13 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.78D-07 DEPred=-1.90D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 1.10D-02 DXMaxT set to 6.19D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00091 0.00101 0.00164 0.00248 0.00274 Eigenvalues --- 0.00331 0.00871 0.01369 0.01924 0.01995 Eigenvalues --- 0.02088 0.02128 0.02143 0.02150 0.02174 Eigenvalues --- 0.02296 0.02495 0.02667 0.02938 0.03068 Eigenvalues --- 0.03217 0.03792 0.04432 0.04762 0.05289 Eigenvalues --- 0.05377 0.05449 0.05465 0.05710 0.05772 Eigenvalues --- 0.07142 0.07170 0.08899 0.10361 0.12493 Eigenvalues --- 0.12595 0.13582 0.13916 0.14748 0.15131 Eigenvalues --- 0.15512 0.15705 0.15957 0.15998 0.16002 Eigenvalues --- 0.16003 0.16011 0.16044 0.16068 0.16145 Eigenvalues --- 0.16222 0.16300 0.16587 0.16970 0.17227 Eigenvalues --- 0.17536 0.18746 0.19219 0.19772 0.19856 Eigenvalues --- 0.20071 0.21986 0.22003 0.22560 0.23501 Eigenvalues --- 0.27740 0.31558 0.33441 0.33842 0.33852 Eigenvalues --- 0.33885 0.33997 0.34025 0.34053 0.34099 Eigenvalues --- 0.34122 0.34159 0.34194 0.34304 0.34495 Eigenvalues --- 0.34541 0.34818 0.34950 0.35116 0.35125 Eigenvalues --- 0.35128 0.35154 0.35537 0.41351 0.41414 Eigenvalues --- 0.44573 0.45556 0.46200 0.46356 0.59428 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.33985726D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94455 0.05558 -0.00013 Iteration 1 RMS(Cart)= 0.00031657 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52643 -0.00001 0.00000 -0.00001 -0.00001 2.52642 R2 2.83957 0.00000 0.00000 -0.00003 -0.00002 2.83955 R3 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R4 2.88035 0.00002 0.00000 0.00007 0.00007 2.88041 R5 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 R6 2.08371 0.00000 0.00000 0.00000 0.00000 2.08371 R7 2.92211 0.00000 -0.00001 -0.00003 -0.00003 2.92207 R8 3.62170 0.00000 0.00001 -0.00004 -0.00003 3.62167 R9 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 R10 2.07152 0.00000 0.00000 0.00000 0.00000 2.07151 R11 2.07195 0.00000 0.00000 0.00001 0.00002 2.07196 R12 3.58022 0.00000 0.00000 0.00001 0.00001 3.58024 R13 3.58275 0.00000 0.00000 0.00002 0.00002 3.58277 R14 3.58177 0.00000 0.00000 -0.00001 -0.00001 3.58176 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07189 R16 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R17 2.07127 0.00000 0.00000 0.00000 0.00000 2.07128 R18 2.07181 0.00000 0.00000 -0.00001 -0.00001 2.07180 R19 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R20 2.07189 0.00000 0.00000 0.00001 0.00000 2.07190 R21 2.66181 -0.00001 0.00000 -0.00002 -0.00001 2.66180 R22 2.65800 0.00001 0.00000 0.00002 0.00001 2.65801 R23 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R24 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 R25 2.63917 0.00000 0.00000 -0.00001 -0.00001 2.63916 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63632 0.00001 0.00000 0.00001 0.00001 2.63633 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 0.00000 2.63971 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R33 2.07642 0.00000 0.00000 0.00001 0.00001 2.07643 R34 2.07045 0.00000 0.00000 0.00000 0.00000 2.07044 A1 2.18269 0.00000 0.00000 0.00001 0.00001 2.18270 A2 2.07901 0.00000 0.00001 -0.00004 -0.00004 2.07897 A3 2.02145 0.00000 0.00000 0.00003 0.00002 2.02148 A4 2.18501 0.00000 0.00000 -0.00003 -0.00003 2.18497 A5 2.03978 0.00002 -0.00001 0.00005 0.00004 2.03981 A6 2.05778 -0.00001 0.00001 -0.00002 -0.00001 2.05777 A7 1.88602 0.00001 0.00002 -0.00005 -0.00003 1.88599 A8 1.95929 -0.00015 -0.00001 -0.00004 -0.00006 1.95924 A9 1.95483 0.00016 -0.00001 0.00004 0.00003 1.95486 A10 1.87888 -0.00042 -0.00001 0.00012 0.00012 1.87899 A11 1.82430 0.00043 0.00000 -0.00008 -0.00007 1.82423 A12 1.95253 -0.00001 0.00001 0.00001 0.00002 1.95255 A13 1.94307 0.00000 0.00000 0.00000 0.00000 1.94307 A14 1.94299 0.00001 0.00000 0.00007 0.00007 1.94306 A15 1.93919 0.00000 0.00000 -0.00002 -0.00003 1.93917 A16 1.88083 0.00000 0.00001 0.00000 0.00001 1.88084 A17 1.86979 0.00000 0.00000 -0.00003 -0.00003 1.86976 A18 1.88490 0.00000 0.00000 -0.00003 -0.00003 1.88486 A19 1.92433 0.00000 -0.00001 -0.00001 -0.00001 1.92432 A20 1.90753 0.00001 0.00000 0.00003 0.00003 1.90755 A21 1.89983 0.00000 0.00001 -0.00001 0.00001 1.89984 A22 1.91132 0.00000 -0.00001 -0.00003 -0.00004 1.91128 A23 1.91860 0.00000 0.00001 -0.00001 0.00000 1.91860 A24 1.90200 0.00000 -0.00001 0.00002 0.00002 1.90202 A25 1.94469 0.00000 0.00000 -0.00001 -0.00001 1.94468 A26 1.93140 0.00000 -0.00001 0.00001 0.00000 1.93140 A27 1.95744 0.00000 0.00001 -0.00002 -0.00001 1.95743 A28 1.87464 0.00000 0.00000 -0.00001 -0.00001 1.87463 A29 1.87998 0.00000 0.00000 0.00002 0.00002 1.88000 A30 1.87197 0.00000 0.00000 0.00001 0.00001 1.87197 A31 1.93505 0.00000 0.00000 0.00003 0.00003 1.93508 A32 1.94778 0.00000 0.00000 -0.00001 -0.00001 1.94778 A33 1.94695 0.00001 0.00000 0.00000 0.00000 1.94695 A34 1.87586 0.00000 0.00000 0.00002 0.00002 1.87588 A35 1.88056 0.00000 0.00000 -0.00002 -0.00002 1.88054 A36 1.87429 0.00000 0.00000 -0.00002 -0.00002 1.87427 A37 2.10320 0.00002 -0.00001 0.00008 0.00007 2.10327 A38 2.13393 -0.00002 0.00001 -0.00008 -0.00007 2.13385 A39 2.04605 0.00000 0.00000 0.00000 0.00000 2.04605 A40 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A41 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A42 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 A43 2.09377 0.00000 0.00000 0.00000 0.00000 2.09378 A44 2.09379 0.00000 0.00000 -0.00001 -0.00001 2.09378 A45 2.09562 0.00000 0.00000 0.00001 0.00001 2.09563 A46 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09747 A48 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A49 2.09500 0.00000 0.00000 0.00000 0.00000 2.09501 A50 2.09568 0.00000 0.00000 0.00000 0.00000 2.09567 A51 2.09250 0.00000 0.00000 0.00000 0.00000 2.09251 A52 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 A53 2.09048 0.00000 0.00000 0.00001 0.00001 2.09048 A54 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 A55 1.94432 0.00000 0.00000 0.00001 0.00001 1.94433 A56 1.94356 0.00000 0.00000 0.00001 0.00000 1.94356 A57 1.94514 0.00000 0.00000 0.00001 0.00001 1.94515 A58 1.85865 0.00000 0.00000 -0.00002 -0.00002 1.85862 A59 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A60 1.88409 0.00000 0.00000 -0.00001 -0.00001 1.88408 D1 3.11800 0.00032 -0.00005 -0.00005 -0.00011 3.11789 D2 0.01530 -0.00032 0.00003 0.00007 0.00010 0.01540 D3 -0.03301 0.00032 -0.00006 -0.00007 -0.00013 -0.03314 D4 -3.13571 -0.00032 0.00002 0.00006 0.00007 -3.13564 D5 2.10104 0.00000 -0.00003 0.00028 0.00025 2.10129 D6 -2.10995 0.00000 -0.00003 0.00026 0.00023 -2.10972 D7 -0.00494 0.00000 -0.00003 0.00027 0.00024 -0.00470 D8 -1.03142 0.00000 -0.00002 0.00029 0.00027 -1.03114 D9 1.04078 0.00000 -0.00002 0.00028 0.00026 1.04104 D10 -3.13739 0.00000 -0.00002 0.00028 0.00026 -3.13713 D11 1.04720 -0.00127 0.00000 0.00000 0.00000 1.04720 D12 -1.02209 -0.00066 0.00000 -0.00009 -0.00009 -1.02218 D13 3.04736 -0.00065 0.00001 -0.00010 -0.00009 3.04727 D14 -2.13365 -0.00062 -0.00008 -0.00013 -0.00021 -2.13386 D15 2.08025 -0.00001 -0.00008 -0.00022 -0.00030 2.07995 D16 -0.13349 -0.00001 -0.00007 -0.00023 -0.00030 -0.13378 D17 1.01350 -0.00015 0.00000 -0.00004 -0.00004 1.01346 D18 3.11256 -0.00015 0.00000 0.00001 0.00002 3.11258 D19 -1.06903 -0.00015 0.00000 0.00000 0.00001 -1.06902 D20 -1.05998 0.00021 -0.00001 -0.00004 -0.00005 -1.06003 D21 1.03907 0.00021 -0.00001 0.00002 0.00001 1.03909 D22 3.14067 0.00021 -0.00001 0.00001 0.00000 3.14067 D23 -3.05471 -0.00006 -0.00002 -0.00002 -0.00004 -3.05475 D24 -0.95565 -0.00006 -0.00001 0.00004 0.00003 -0.95563 D25 1.14594 -0.00006 -0.00001 0.00003 0.00002 1.14595 D26 1.14398 -0.00014 -0.00013 -0.00013 -0.00026 1.14372 D27 -0.95779 -0.00014 -0.00012 -0.00010 -0.00022 -0.95801 D28 -3.03334 -0.00014 -0.00012 -0.00015 -0.00026 -3.03360 D29 -3.10151 0.00020 -0.00011 -0.00021 -0.00032 -3.10183 D30 1.07991 0.00020 -0.00009 -0.00019 -0.00028 1.07962 D31 -0.99564 0.00020 -0.00010 -0.00023 -0.00032 -0.99597 D32 -1.07340 -0.00006 -0.00011 -0.00011 -0.00022 -1.07362 D33 3.10802 -0.00006 -0.00010 -0.00008 -0.00018 3.10784 D34 1.03247 -0.00006 -0.00010 -0.00013 -0.00022 1.03225 D35 -3.12699 0.00000 -0.00005 -0.00021 -0.00026 -3.12724 D36 -1.04246 0.00000 -0.00005 -0.00022 -0.00027 -1.04272 D37 1.04713 0.00000 -0.00005 -0.00022 -0.00027 1.04686 D38 -1.02751 0.00000 -0.00006 -0.00020 -0.00025 -1.02776 D39 1.05703 0.00000 -0.00006 -0.00021 -0.00027 1.05676 D40 -3.13658 0.00000 -0.00006 -0.00021 -0.00026 -3.13684 D41 1.06161 0.00000 -0.00006 -0.00019 -0.00026 1.06136 D42 -3.13704 0.00000 -0.00007 -0.00020 -0.00027 -3.13731 D43 -1.04746 0.00000 -0.00007 -0.00020 -0.00027 -1.04773 D44 3.12890 0.00000 0.00006 0.00029 0.00035 3.12925 D45 -1.06372 0.00000 0.00005 0.00034 0.00039 -1.06333 D46 1.03294 0.00000 0.00005 0.00031 0.00036 1.03330 D47 1.01919 0.00000 0.00007 0.00030 0.00037 1.01956 D48 3.10976 0.00000 0.00007 0.00035 0.00041 3.11017 D49 -1.07677 0.00000 0.00006 0.00032 0.00038 -1.07639 D50 -1.08008 0.00000 0.00007 0.00032 0.00038 -1.07970 D51 1.01048 0.00000 0.00007 0.00036 0.00043 1.01091 D52 3.10714 0.00000 0.00007 0.00033 0.00039 3.10754 D53 1.14889 0.00000 0.00017 -0.00031 -0.00014 1.14875 D54 -1.98680 0.00000 0.00017 -0.00028 -0.00011 -1.98691 D55 -3.02490 0.00000 0.00017 -0.00032 -0.00015 -3.02505 D56 0.12259 0.00000 0.00017 -0.00030 -0.00012 0.12247 D57 -0.93011 0.00000 0.00016 -0.00035 -0.00019 -0.93030 D58 2.21738 0.00000 0.00017 -0.00033 -0.00016 2.21722 D59 -3.13500 0.00000 0.00001 -0.00002 -0.00001 -3.13502 D60 0.00883 0.00000 0.00000 -0.00007 -0.00007 0.00876 D61 0.00098 0.00000 0.00000 -0.00004 -0.00004 0.00094 D62 -3.13837 0.00000 0.00000 -0.00009 -0.00010 -3.13847 D63 3.13590 0.00000 0.00000 0.00005 0.00005 3.13595 D64 -0.00717 0.00000 0.00000 0.00003 0.00002 -0.00715 D65 0.00002 0.00000 0.00000 0.00008 0.00008 0.00010 D66 3.14014 0.00000 0.00000 0.00005 0.00005 3.14019 D67 -0.00119 0.00000 0.00000 -0.00004 -0.00004 -0.00123 D68 -3.14103 0.00000 -0.00001 -0.00003 -0.00004 -3.14107 D69 3.13819 0.00000 0.00001 0.00001 0.00002 3.13821 D70 -0.00165 0.00000 0.00000 0.00002 0.00002 -0.00163 D71 0.00037 0.00000 -0.00001 0.00009 0.00008 0.00045 D72 -3.14031 0.00000 0.00000 -0.00004 -0.00005 -3.14036 D73 3.14021 0.00000 0.00000 0.00008 0.00008 3.14029 D74 -0.00047 0.00000 0.00000 -0.00005 -0.00004 -0.00052 D75 0.00061 0.00000 0.00001 -0.00005 -0.00004 0.00057 D76 -3.14047 0.00000 0.00000 -0.00010 -0.00010 -3.14057 D77 3.14129 0.00000 0.00000 0.00008 0.00008 3.14137 D78 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D79 -0.00081 0.00000 -0.00001 -0.00003 -0.00004 -0.00085 D80 -3.14094 0.00000 -0.00001 0.00000 -0.00001 -3.14095 D81 3.14027 0.00000 0.00000 0.00001 0.00002 3.14029 D82 0.00014 0.00000 0.00000 0.00004 0.00004 0.00018 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000944 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-9.903766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5242 -DE/DX = 0.0 ! ! R5 R(2,34) 1.093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1027 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5463 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9165 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8946 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8959 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8954 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0964 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.0588 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.1185 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.8207 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.1917 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.8705 -DE/DX = 0.0 ! ! A6 A(3,2,34) 117.9021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0608 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.2592 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 112.0036 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 107.6519 -DE/DX = -0.0004 ! ! A11 A(4,3,9) 104.525 -DE/DX = 0.0004 ! ! A12 A(5,3,9) 111.8718 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.3297 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.3249 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1077 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7636 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.131 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.9966 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2561 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.2932 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8525 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5107 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9276 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9767 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.4223 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.6612 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1531 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4089 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.715 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2557 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8704 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5998 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.552 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.479 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7484 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3888 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5044 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.265 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2298 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6173 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8508 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5317 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9643 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9653 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0703 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6061 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1758 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2181 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0349 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0734 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8917 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5475 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7756 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6768 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4011 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3576 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4483 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4925 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.97 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9503 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.6482 -DE/DX = 0.0003 ! ! D2 D(29,1,2,34) 0.8764 -DE/DX = -0.0003 ! ! D3 D(33,1,2,3) -1.8914 -DE/DX = 0.0003 ! ! D4 D(33,1,2,34) -179.6632 -DE/DX = -0.0003 ! ! D5 D(2,1,29,30) 120.3805 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.8913 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.2829 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.0958 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.6324 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.7592 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 59.9999 -DE/DX = -0.0013 ! ! D12 D(1,2,3,5) -58.5615 -DE/DX = -0.0007 ! ! D13 D(1,2,3,9) 174.601 -DE/DX = -0.0007 ! ! D14 D(34,2,3,4) -122.2493 -DE/DX = -0.0006 ! ! D15 D(34,2,3,5) 119.1894 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -7.6481 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.0695 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 178.3368 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -61.2509 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -60.7327 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 59.5346 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 179.9469 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -175.0222 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.755 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 65.6574 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 65.5451 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -54.8772 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -173.7974 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -177.7036 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 61.8741 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -57.0461 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -61.5012 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.0765 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 59.1562 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -179.1632 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.7283 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.9959 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.8718 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.5632 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.7126 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.826 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.7391 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.0149 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.2727 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -60.9468 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 59.1831 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.3954 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.176 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.6942 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.8843 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.8963 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.0261 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.8265 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.8353 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.3141 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.0241 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.2916 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.0465 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.6224 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.5062 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.056 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8154 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6737 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.4109 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0014 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9167 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0681 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9676 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8049 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0946 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0213 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9265 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9207 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0271 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0349 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9359 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9827 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0119 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0466 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9628 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9243 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00714334 RMS(Int)= 0.00511833 Iteration 2 RMS(Cart)= 0.00013512 RMS(Int)= 0.00511816 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00511816 Iteration 1 RMS(Cart)= 0.00437407 RMS(Int)= 0.00309851 Iteration 2 RMS(Cart)= 0.00266700 RMS(Int)= 0.00344882 Iteration 3 RMS(Cart)= 0.00162173 RMS(Int)= 0.00393853 Iteration 4 RMS(Cart)= 0.00098447 RMS(Int)= 0.00430340 Iteration 5 RMS(Cart)= 0.00059701 RMS(Int)= 0.00454306 Iteration 6 RMS(Cart)= 0.00036181 RMS(Int)= 0.00469391 Iteration 7 RMS(Cart)= 0.00021919 RMS(Int)= 0.00478714 Iteration 8 RMS(Cart)= 0.00013276 RMS(Int)= 0.00484424 Iteration 9 RMS(Cart)= 0.00008040 RMS(Int)= 0.00487904 Iteration 10 RMS(Cart)= 0.00004868 RMS(Int)= 0.00490019 Iteration 11 RMS(Cart)= 0.00002948 RMS(Int)= 0.00491302 Iteration 12 RMS(Cart)= 0.00001785 RMS(Int)= 0.00492081 Iteration 13 RMS(Cart)= 0.00001081 RMS(Int)= 0.00492552 Iteration 14 RMS(Cart)= 0.00000654 RMS(Int)= 0.00492838 Iteration 15 RMS(Cart)= 0.00000396 RMS(Int)= 0.00493011 Iteration 16 RMS(Cart)= 0.00000240 RMS(Int)= 0.00493116 Iteration 17 RMS(Cart)= 0.00000145 RMS(Int)= 0.00493179 Iteration 18 RMS(Cart)= 0.00000088 RMS(Int)= 0.00493218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098586 -0.479753 0.105423 2 6 0 0.113962 0.382054 1.105235 3 6 0 1.218518 0.260407 2.148561 4 1 0 2.187778 0.362288 1.632664 5 6 0 1.180903 -1.086747 2.906713 6 1 0 1.275260 -1.934644 2.218102 7 1 0 1.995801 -1.156379 3.636614 8 1 0 0.233298 -1.211055 3.444094 9 14 0 1.216406 1.756367 3.346521 10 6 0 -0.365132 1.759084 4.389679 11 1 0 -0.392918 2.616370 5.072599 12 1 0 -1.251926 1.822127 3.747753 13 1 0 -0.464165 0.849068 4.992536 14 6 0 1.316122 3.362214 2.343615 15 1 0 1.303982 4.236887 3.004511 16 1 0 2.236700 3.410786 1.749847 17 1 0 0.472954 3.456351 1.649135 18 6 0 2.734563 1.639300 4.475233 19 6 0 4.032796 1.761093 3.942496 20 6 0 5.166406 1.670913 4.750632 21 6 0 5.028890 1.456291 6.123755 22 6 0 3.754511 1.332872 6.677831 23 6 0 2.625118 1.423299 5.860792 24 1 0 1.642374 1.324468 6.316040 25 1 0 3.638600 1.166605 7.746094 26 1 0 5.909843 1.386608 6.756855 27 1 0 6.155986 1.769427 4.311011 28 1 0 4.166963 1.931952 2.875531 29 6 0 -1.221613 -0.388455 -0.888746 30 1 0 -0.841577 -0.304652 -1.916346 31 1 0 -1.853636 -1.286968 -0.862202 32 1 0 -1.860579 0.479764 -0.692749 33 1 0 0.586865 -1.319817 -0.026961 34 1 0 -0.610594 1.192503 1.218543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336979 0.000000 3 C 2.541066 1.524262 0.000000 4 H 2.875579 2.139927 1.102722 0.000000 5 C 3.138911 2.557551 1.546297 2.176396 0.000000 6 H 2.909910 2.820315 2.196885 2.539945 1.096366 7 H 4.160961 3.509413 2.196760 2.521710 1.096204 8 H 3.433901 2.832402 2.194143 3.094621 1.096442 9 Si 4.151404 2.850874 1.916509 2.413364 2.877149 10 C 4.841311 3.593510 3.126753 4.008681 3.562045 11 H 5.860499 4.581383 4.086231 4.855310 4.569579 12 H 4.460427 3.304899 3.331587 4.293750 3.884269 13 H 5.077725 3.957707 3.356506 4.307957 3.286987 14 C 4.666006 3.443853 3.109465 3.203871 4.486492 15 H 5.711270 4.459051 4.068458 4.204234 5.325955 16 H 4.826384 3.754299 3.334750 3.051142 4.762442 17 H 4.266452 3.142610 3.319540 3.537530 4.766805 18 C 5.622487 4.450293 3.100506 3.163848 3.507912 19 C 6.067358 5.030811 3.659292 3.270485 4.161290 20 C 7.343260 6.362175 4.934179 4.506268 5.185457 21 C 8.140000 7.106058 5.634824 5.425741 5.623470 22 C 7.831252 6.723948 5.300540 5.371257 5.167140 23 C 6.645634 5.477721 4.136605 4.381105 4.136746 24 H 6.697606 5.511505 4.322009 4.812200 4.201241 25 H 8.663539 7.559075 6.165254 6.334496 5.876860 26 H 9.155658 8.157339 6.671824 6.415633 6.580574 27 H 7.865460 6.979102 5.597493 4.990016 5.906034 28 H 5.628918 4.686464 3.466392 2.815268 4.246183 29 C 1.502630 2.520596 3.949747 4.306399 4.545900 30 H 2.161075 3.242618 4.592032 4.713520 5.288099 31 H 2.160577 3.244670 4.571345 5.027666 4.842854 32 H 2.159252 2.672284 4.195473 4.670175 4.965953 33 H 1.092280 2.098064 2.762063 2.854252 3.002274 34 H 2.073072 1.092999 2.253750 2.948158 3.354752 6 7 8 9 10 6 H 0.000000 7 H 1.771173 0.000000 8 H 1.764178 1.773829 0.000000 9 Si 3.860097 3.029141 3.127557 0.000000 10 C 4.588056 3.826360 3.173952 1.894583 0.000000 11 H 5.625184 4.690593 4.206347 2.511747 1.096399 12 H 4.779103 4.408126 3.390912 2.501594 1.096561 13 H 4.297922 3.451343 2.669875 2.521284 1.096072 14 C 5.298502 4.748840 4.826836 1.895919 3.095645 15 H 6.221500 5.474074 5.569531 2.505519 3.293045 16 H 5.451353 4.947416 5.314650 2.515447 4.057877 17 H 5.479985 5.248467 5.006394 2.514714 3.330718 18 C 4.471832 3.010792 3.929897 1.895388 3.103188 19 C 4.923008 3.571352 4.849562 2.878760 4.420605 20 C 5.878330 4.391737 5.860745 4.193010 5.544003 21 C 6.390799 4.712913 6.106801 4.726321 5.673991 22 C 6.059086 4.305627 5.415492 4.209388 4.731675 23 C 5.134889 3.463776 4.301285 2.901200 3.349406 24 H 5.248779 3.668628 4.081966 3.030846 2.815997 25 H 6.764748 4.998286 5.979678 5.056786 5.257986 26 H 7.287685 5.614482 7.067206 5.813385 6.716962 27 H 6.474712 5.130526 6.686782 5.032878 6.521601 28 H 4.872855 3.851101 5.067097 2.993067 4.781465 29 C 4.275229 5.605385 4.644022 5.336824 5.762574 30 H 4.922553 6.293768 5.541772 6.015053 6.652215 31 H 4.438215 5.922379 4.785942 6.033274 6.251106 32 H 4.912830 6.024285 4.935246 5.235766 5.450146 33 H 2.427387 3.928562 3.490711 4.608645 5.467416 34 H 3.786107 4.261174 3.382650 2.860798 3.230692 11 12 13 14 15 11 H 0.000000 12 H 1.767466 0.000000 13 H 1.770549 1.765474 0.000000 14 C 3.305216 3.307316 4.062279 0.000000 15 H 3.127704 3.593904 4.307657 1.096351 0.000000 16 H 4.311226 4.322728 4.936812 1.096533 1.768216 17 H 3.629794 3.170188 4.342171 1.096402 1.771127 18 C 3.330563 4.056445 3.335255 3.086131 3.310143 19 C 4.647104 5.288661 4.707125 3.535580 3.802079 20 C 5.648330 6.497970 5.695373 4.845505 4.954945 21 C 5.643289 6.725167 5.641102 5.630865 5.597887 22 C 4.628747 5.821437 4.568534 5.371163 5.285043 23 C 3.339642 4.433449 3.259951 4.224144 4.221377 24 H 2.712484 3.901377 2.532820 4.476495 4.422999 25 H 5.050003 6.350880 4.951322 6.277052 6.112257 26 H 6.638812 7.780444 6.635491 6.669481 6.589244 27 H 6.647215 7.429482 6.718477 5.461859 5.597968 28 H 5.107646 5.489735 5.205928 3.233555 3.677774 29 C 6.727061 5.136605 6.057613 5.563791 6.552089 30 H 7.588084 6.064123 7.014711 6.020701 7.031631 31 H 7.252007 5.592871 6.385236 6.476073 7.445468 32 H 6.321261 4.678723 5.865903 5.255420 6.148182 33 H 6.516062 5.244180 5.568131 5.298383 6.370325 34 H 4.114430 2.684145 3.792416 3.112181 4.015416 16 17 18 19 20 16 H 0.000000 17 H 1.767207 0.000000 18 C 3.288429 4.050109 0.000000 19 C 3.279506 4.561346 1.408564 0.000000 20 C 4.540380 5.902166 2.447592 1.395094 0.000000 21 C 5.545038 6.691713 2.831087 2.417229 1.396582 22 C 5.559362 6.369110 2.446554 2.782602 2.412844 23 C 4.582668 5.148123 1.406559 2.403231 2.784226 24 H 5.055301 5.262364 2.163461 3.396832 3.871605 25 H 6.554133 7.241351 3.426259 3.869905 3.400193 26 H 6.531417 7.741602 3.918170 3.403551 2.158346 27 H 4.961293 6.498319 3.427833 2.154950 1.087309 28 H 2.679558 4.180136 2.167132 1.088857 2.140802 29 C 5.775495 4.908658 6.966735 7.454547 8.766434 30 H 6.059805 5.346568 7.577599 7.896382 9.189522 31 H 6.754446 5.849693 7.622521 8.186934 9.462238 32 H 5.598648 4.448579 7.011982 7.606521 8.968151 33 H 5.315789 5.063008 5.799891 6.092868 7.262373 34 H 3.648308 2.546467 4.689961 5.413344 6.788097 21 22 23 24 25 21 C 0.000000 22 C 1.395090 0.000000 23 C 2.418338 1.396874 0.000000 24 H 3.394531 2.142914 1.087568 0.000000 25 H 2.156110 1.087321 2.155783 2.460669 0.000000 26 H 1.087083 2.157450 3.404951 4.290626 2.487075 27 H 2.157415 3.399927 3.871519 4.958913 4.301212 28 H 3.394132 3.871240 3.398205 4.310416 4.958559 29 C 9.573247 9.218344 7.977221 7.940118 10.029972 30 H 10.109725 9.882580 8.688364 8.751927 10.751713 31 H 10.183233 9.755356 8.520765 8.400527 10.501783 32 H 9.740796 9.304970 7.997539 7.880820 10.095879 33 H 8.078965 7.875593 6.807702 6.952698 8.712965 34 H 7.478936 6.991257 5.663354 5.574743 7.788790 26 27 28 29 30 26 H 0.000000 27 H 2.487828 0.000000 28 H 4.289488 2.458299 0.000000 29 C 10.604892 9.280243 6.970711 0.000000 30 H 11.120542 9.594147 7.283539 1.098823 0.000000 31 H 11.201324 10.012878 7.783296 1.098855 1.760803 32 H 10.802704 9.537618 7.153511 1.095672 1.775068 33 H 9.037643 7.705618 5.640528 2.209231 2.576971 34 H 8.557259 7.462092 5.110523 2.704337 3.481717 31 32 33 34 31 H 0.000000 32 H 1.774854 0.000000 33 H 2.579681 3.109943 0.000000 34 H 3.467337 2.392382 3.049088 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2007085 0.2918278 0.2828465 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.7992351339 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005477 0.000019 -0.003321 Rot= 1.000000 -0.000125 0.000198 -0.000148 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936805476 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001237815 0.000921651 -0.001298756 2 6 -0.003297955 -0.004565641 0.002878637 3 6 -0.000074414 0.006887896 0.000580505 4 1 0.000478442 -0.004890969 -0.000318555 5 6 0.001310653 0.000398819 -0.001879488 6 1 0.000063800 -0.000213928 0.000160082 7 1 0.000010873 0.000012572 -0.000101509 8 1 0.000025134 0.000404660 -0.000232227 9 14 -0.000818170 -0.000241167 0.001024663 10 6 0.000045962 0.000288290 0.000167741 11 1 -0.000099943 -0.000009141 0.000060971 12 1 0.000016694 -0.000005933 -0.000012765 13 1 0.000027151 -0.000015013 -0.000016439 14 6 0.000024142 -0.000086357 -0.000129458 15 1 0.000022448 -0.000054193 0.000024041 16 1 0.000018783 0.000059959 -0.000024710 17 1 0.000041832 0.000041239 0.000030546 18 6 0.000028752 0.000062922 -0.000022492 19 6 -0.000005050 -0.000016727 0.000050468 20 6 0.000016316 -0.000005743 -0.000003725 21 6 0.000005142 0.000000223 -0.000009305 22 6 -0.000006136 -0.000006956 -0.000005907 23 6 0.000006810 -0.000010225 0.000014798 24 1 -0.000001380 0.000008340 0.000006297 25 1 0.000000153 -0.000000276 0.000001231 26 1 -0.000000187 0.000002183 -0.000000464 27 1 0.000001291 -0.000000947 0.000001940 28 1 0.000021696 0.000012824 -0.000009934 29 6 0.000128337 0.000131079 -0.000141347 30 1 -0.000056713 -0.000002676 0.000004287 31 1 0.000061305 0.000012549 0.000032089 32 1 0.000000462 -0.000009598 -0.000002002 33 1 -0.000009105 0.000121808 -0.000104686 34 1 0.000775060 0.000768475 -0.000724529 ------------------------------------------------------------------- Cartesian Forces: Max 0.006887896 RMS 0.001109610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002907328 RMS 0.000443080 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00091 0.00101 0.00164 0.00248 0.00274 Eigenvalues --- 0.00331 0.00872 0.01369 0.01923 0.01995 Eigenvalues --- 0.02088 0.02128 0.02143 0.02150 0.02174 Eigenvalues --- 0.02296 0.02495 0.02675 0.02939 0.03068 Eigenvalues --- 0.03218 0.03735 0.04450 0.04777 0.05286 Eigenvalues --- 0.05380 0.05451 0.05466 0.05711 0.05769 Eigenvalues --- 0.07142 0.07170 0.08898 0.10367 0.12512 Eigenvalues --- 0.12605 0.13582 0.13910 0.14749 0.15132 Eigenvalues --- 0.15498 0.15710 0.15956 0.15998 0.16002 Eigenvalues --- 0.16003 0.16011 0.16044 0.16067 0.16146 Eigenvalues --- 0.16223 0.16294 0.16586 0.16962 0.17227 Eigenvalues --- 0.17540 0.18742 0.19224 0.19772 0.19856 Eigenvalues --- 0.20072 0.21985 0.22003 0.22558 0.23501 Eigenvalues --- 0.27738 0.31558 0.33441 0.33842 0.33852 Eigenvalues --- 0.33885 0.33997 0.34025 0.34053 0.34099 Eigenvalues --- 0.34122 0.34159 0.34194 0.34304 0.34495 Eigenvalues --- 0.34541 0.34818 0.34950 0.35116 0.35125 Eigenvalues --- 0.35128 0.35154 0.35537 0.41351 0.41414 Eigenvalues --- 0.44573 0.45556 0.46200 0.46356 0.59428 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.93209549D-04 EMin= 9.08074064D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03021206 RMS(Int)= 0.00071111 Iteration 2 RMS(Cart)= 0.00111812 RMS(Int)= 0.00009403 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00009402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009402 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52652 0.00015 0.00000 -0.00035 -0.00035 2.52618 R2 2.83956 -0.00002 0.00000 0.00000 0.00000 2.83956 R3 2.06411 -0.00009 0.00000 -0.00052 -0.00052 2.06359 R4 2.88044 0.00019 0.00000 0.00233 0.00233 2.88277 R5 2.06547 -0.00002 0.00000 -0.00036 -0.00036 2.06510 R6 2.08384 0.00012 0.00000 0.00056 0.00056 2.08440 R7 2.92208 -0.00157 0.00000 -0.00014 -0.00014 2.92193 R8 3.62168 0.00073 0.00000 -0.00056 -0.00056 3.62111 R9 2.07183 0.00007 0.00000 -0.00011 -0.00011 2.07172 R10 2.07153 -0.00006 0.00000 -0.00023 -0.00023 2.07129 R11 2.07198 -0.00018 0.00000 -0.00003 -0.00003 2.07195 R12 3.58024 0.00012 0.00000 -0.00051 -0.00051 3.57974 R13 3.58277 0.00003 0.00000 0.00070 0.00070 3.58347 R14 3.58176 0.00007 0.00000 -0.00020 -0.00020 3.58157 R15 2.07189 0.00003 0.00000 -0.00004 -0.00004 2.07185 R16 2.07220 -0.00001 0.00000 -0.00001 -0.00001 2.07219 R17 2.07128 0.00000 0.00000 -0.00001 -0.00001 2.07126 R18 2.07180 -0.00003 0.00000 -0.00004 -0.00004 2.07177 R19 2.07215 0.00003 0.00000 0.00004 0.00004 2.07218 R20 2.07190 -0.00005 0.00000 -0.00001 -0.00001 2.07189 R21 2.66180 0.00002 0.00000 -0.00012 -0.00012 2.66168 R22 2.65801 0.00002 0.00000 0.00007 0.00007 2.65809 R23 2.63635 0.00001 0.00000 0.00006 0.00006 2.63640 R24 2.05764 0.00001 0.00000 0.00004 0.00004 2.05768 R25 2.63916 -0.00002 0.00000 -0.00008 -0.00008 2.63908 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63634 0.00000 0.00000 0.00010 0.00010 2.63644 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63971 0.00000 0.00000 -0.00002 -0.00002 2.63969 R30 2.05474 0.00000 0.00000 -0.00002 -0.00002 2.05472 R31 2.05521 0.00000 0.00000 0.00004 0.00004 2.05525 R32 2.07648 -0.00002 0.00000 -0.00003 -0.00003 2.07644 R33 2.07654 -0.00004 0.00000 -0.00001 -0.00001 2.07652 R34 2.07052 -0.00001 0.00000 -0.00005 -0.00005 2.07047 A1 2.18269 -0.00006 0.00000 -0.00165 -0.00165 2.18104 A2 2.07902 0.00008 0.00000 0.00227 0.00227 2.08129 A3 2.02144 -0.00002 0.00000 -0.00060 -0.00060 2.02084 A4 2.18416 0.00025 0.00000 0.00508 0.00452 2.18868 A5 2.03767 -0.00001 0.00000 0.00032 -0.00024 2.03743 A6 2.05849 -0.00013 0.00000 -0.00101 -0.00157 2.05692 A7 1.88530 0.00029 0.00000 0.00050 -0.00016 1.88514 A8 1.96872 -0.00062 0.00000 -0.00656 -0.00663 1.96209 A9 1.94417 0.00067 0.00000 0.01176 0.01167 1.95584 A10 1.90843 -0.00195 0.00000 -0.03386 -0.03388 1.87455 A11 1.79393 0.00163 0.00000 0.03333 0.03325 1.82718 A12 1.95362 0.00012 0.00000 -0.00294 -0.00282 1.95080 A13 1.94306 0.00050 0.00000 0.00318 0.00318 1.94624 A14 1.94306 -0.00003 0.00000 -0.00046 -0.00046 1.94260 A15 1.93917 -0.00068 0.00000 -0.00054 -0.00054 1.93863 A16 1.88084 -0.00017 0.00000 -0.00245 -0.00245 1.87839 A17 1.86976 0.00011 0.00000 -0.00015 -0.00015 1.86961 A18 1.88486 0.00028 0.00000 0.00032 0.00032 1.88518 A19 1.92432 0.00027 0.00000 -0.00126 -0.00126 1.92306 A20 1.90755 -0.00015 0.00000 0.00203 0.00203 1.90958 A21 1.89984 -0.00006 0.00000 -0.00044 -0.00044 1.89941 A22 1.91128 -0.00003 0.00000 0.00010 0.00010 1.91138 A23 1.91860 -0.00009 0.00000 0.00108 0.00108 1.91968 A24 1.90202 0.00005 0.00000 -0.00151 -0.00151 1.90051 A25 1.94468 0.00018 0.00000 0.00112 0.00112 1.94580 A26 1.93140 -0.00005 0.00000 -0.00115 -0.00115 1.93026 A27 1.95743 -0.00008 0.00000 -0.00081 -0.00081 1.95662 A28 1.87463 -0.00005 0.00000 0.00043 0.00043 1.87506 A29 1.88000 -0.00004 0.00000 0.00042 0.00042 1.88042 A30 1.87197 0.00003 0.00000 0.00004 0.00004 1.87201 A31 1.93508 -0.00011 0.00000 -0.00137 -0.00137 1.93371 A32 1.94778 0.00009 0.00000 -0.00042 -0.00042 1.94736 A33 1.94695 0.00007 0.00000 0.00278 0.00278 1.94973 A34 1.87588 -0.00001 0.00000 -0.00016 -0.00016 1.87572 A35 1.88054 0.00001 0.00000 -0.00106 -0.00106 1.87949 A36 1.87427 -0.00005 0.00000 0.00015 0.00015 1.87442 A37 2.10327 0.00005 0.00000 0.00033 0.00033 2.10360 A38 2.13385 -0.00002 0.00000 -0.00040 -0.00040 2.13346 A39 2.04605 -0.00003 0.00000 0.00007 0.00007 2.04612 A40 2.12262 0.00002 0.00000 -0.00001 -0.00001 2.12262 A41 2.09179 0.00001 0.00000 -0.00001 -0.00001 2.09178 A42 2.06877 -0.00003 0.00000 0.00002 0.00002 2.06878 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09377 A44 2.09378 0.00000 0.00000 -0.00006 -0.00006 2.09372 A45 2.09563 0.00000 0.00000 0.00007 0.00007 2.09569 A46 2.08752 0.00000 0.00000 0.00000 0.00000 2.08751 A47 2.09747 0.00000 0.00000 0.00001 0.00001 2.09748 A48 2.09820 0.00000 0.00000 -0.00001 -0.00001 2.09819 A49 2.09501 0.00001 0.00000 0.00002 0.00002 2.09503 A50 2.09567 -0.00001 0.00000 -0.00001 -0.00001 2.09566 A51 2.09251 0.00000 0.00000 -0.00001 -0.00001 2.09250 A52 2.12140 0.00001 0.00000 -0.00008 -0.00008 2.12132 A53 2.09048 0.00000 0.00000 0.00012 0.00012 2.09061 A54 2.07130 -0.00001 0.00000 -0.00004 -0.00004 2.07126 A55 1.94430 0.00009 0.00000 -0.00034 -0.00034 1.94396 A56 1.94357 -0.00010 0.00000 0.00070 0.00070 1.94427 A57 1.94512 0.00001 0.00000 0.00007 0.00007 1.94519 A58 1.85863 0.00000 0.00000 -0.00030 -0.00030 1.85834 A59 1.88446 -0.00003 0.00000 -0.00008 -0.00008 1.88438 A60 1.88409 0.00003 0.00000 -0.00008 -0.00008 1.88401 D1 3.09586 0.00084 0.00000 0.03346 0.03348 3.12934 D2 0.03743 -0.00067 0.00000 -0.03019 -0.03021 0.00722 D3 -0.05518 0.00072 0.00000 0.03558 0.03560 -0.01958 D4 -3.11361 -0.00079 0.00000 -0.02807 -0.02809 3.14148 D5 2.10129 -0.00005 0.00000 0.00132 0.00132 2.10261 D6 -2.10971 -0.00005 0.00000 0.00119 0.00119 -2.10853 D7 -0.00470 -0.00008 0.00000 0.00162 0.00162 -0.00309 D8 -1.03114 0.00007 0.00000 -0.00074 -0.00074 -1.03188 D9 1.04104 0.00006 0.00000 -0.00088 -0.00088 1.04016 D10 -3.13713 0.00003 0.00000 -0.00045 -0.00045 -3.13758 D11 1.13446 -0.00291 0.00000 0.00000 0.00000 1.13446 D12 -0.97688 -0.00026 0.00000 0.04630 0.04631 -0.93057 D13 3.09219 -0.00047 0.00000 0.04592 0.04594 3.13813 D14 -2.09120 -0.00138 0.00000 0.06441 0.06440 -2.02680 D15 2.08065 0.00127 0.00000 0.11071 0.11070 2.19135 D16 -0.13346 0.00106 0.00000 0.11033 0.11033 -0.02313 D17 1.02363 -0.00066 0.00000 -0.01099 -0.01090 1.01273 D18 3.12275 -0.00055 0.00000 -0.01226 -0.01217 3.11058 D19 -1.05885 -0.00067 0.00000 -0.01254 -0.01245 -1.07130 D20 -1.07448 0.00073 0.00000 0.01605 0.01595 -1.05853 D21 1.02464 0.00083 0.00000 0.01477 0.01468 1.03931 D22 3.12622 0.00071 0.00000 0.01450 0.01440 3.14062 D23 -3.05048 -0.00016 0.00000 -0.00280 -0.00279 -3.05327 D24 -0.95136 -0.00006 0.00000 -0.00407 -0.00407 -0.95543 D25 1.15022 -0.00018 0.00000 -0.00435 -0.00434 1.14588 D26 1.15299 -0.00059 0.00000 -0.01680 -0.01691 1.13609 D27 -0.94874 -0.00064 0.00000 -0.01742 -0.01752 -0.96626 D28 -3.02433 -0.00057 0.00000 -0.01652 -0.01663 -3.04096 D29 -3.11538 0.00092 0.00000 0.00698 0.00711 -3.10827 D30 1.06608 0.00087 0.00000 0.00636 0.00649 1.07257 D31 -1.00951 0.00094 0.00000 0.00726 0.00739 -1.00212 D32 -1.06933 -0.00039 0.00000 -0.01511 -0.01513 -1.08447 D33 3.11212 -0.00044 0.00000 -0.01573 -0.01575 3.09637 D34 1.03653 -0.00037 0.00000 -0.01484 -0.01486 1.02168 D35 -3.12724 0.00002 0.00000 -0.00140 -0.00140 -3.12864 D36 -1.04272 0.00005 0.00000 -0.00089 -0.00089 -1.04361 D37 1.04686 0.00000 0.00000 -0.00216 -0.00216 1.04470 D38 -1.02776 -0.00001 0.00000 0.00038 0.00038 -1.02738 D39 1.05676 0.00002 0.00000 0.00089 0.00089 1.05766 D40 -3.13684 -0.00003 0.00000 -0.00038 -0.00038 -3.13722 D41 1.06136 -0.00002 0.00000 -0.00074 -0.00074 1.06061 D42 -3.13731 0.00001 0.00000 -0.00023 -0.00023 -3.13754 D43 -1.04773 -0.00004 0.00000 -0.00151 -0.00151 -1.04924 D44 3.12925 0.00013 0.00000 0.00595 0.00595 3.13520 D45 -1.06333 0.00010 0.00000 0.00454 0.00455 -1.05878 D46 1.03330 0.00015 0.00000 0.00636 0.00636 1.03966 D47 1.01956 -0.00010 0.00000 0.00618 0.00618 1.02574 D48 3.11017 -0.00013 0.00000 0.00477 0.00477 3.11494 D49 -1.07639 -0.00008 0.00000 0.00659 0.00659 -1.06980 D50 -1.07970 0.00000 0.00000 0.00573 0.00573 -1.07397 D51 1.01091 -0.00003 0.00000 0.00432 0.00432 1.01522 D52 3.10754 0.00001 0.00000 0.00613 0.00613 3.11367 D53 1.14875 -0.00015 0.00000 -0.01152 -0.01152 1.13724 D54 -1.98691 -0.00014 0.00000 -0.01190 -0.01190 -1.99882 D55 -3.02505 0.00009 0.00000 -0.01268 -0.01268 -3.03773 D56 0.12247 0.00010 0.00000 -0.01307 -0.01307 0.10940 D57 -0.93030 0.00004 0.00000 -0.01283 -0.01283 -0.94314 D58 2.21722 0.00005 0.00000 -0.01322 -0.01322 2.20400 D59 -3.13502 0.00002 0.00000 -0.00079 -0.00079 -3.13581 D60 0.00876 0.00001 0.00000 -0.00151 -0.00151 0.00725 D61 0.00094 0.00000 0.00000 -0.00042 -0.00042 0.00052 D62 -3.13847 0.00000 0.00000 -0.00114 -0.00114 -3.13961 D63 3.13595 -0.00001 0.00000 0.00118 0.00118 3.13712 D64 -0.00715 -0.00001 0.00000 0.00105 0.00105 -0.00610 D65 0.00010 0.00000 0.00000 0.00080 0.00080 0.00090 D66 3.14019 0.00000 0.00000 0.00067 0.00067 3.14086 D67 -0.00123 0.00000 0.00000 -0.00037 -0.00037 -0.00160 D68 -3.14107 0.00000 0.00000 -0.00047 -0.00047 -3.14154 D69 3.13821 0.00000 0.00000 0.00034 0.00034 3.13855 D70 -0.00163 0.00000 0.00000 0.00024 0.00024 -0.00140 D71 0.00045 0.00000 0.00000 0.00080 0.00080 0.00126 D72 -3.14036 0.00000 0.00000 -0.00044 -0.00044 -3.14079 D73 3.14029 0.00000 0.00000 0.00091 0.00091 3.14120 D74 -0.00052 0.00000 0.00000 -0.00033 -0.00033 -0.00085 D75 0.00057 0.00000 0.00000 -0.00044 -0.00044 0.00013 D76 -3.14057 0.00000 0.00000 -0.00097 -0.00097 -3.14154 D77 3.14137 0.00000 0.00000 0.00081 0.00081 -3.14101 D78 0.00024 0.00000 0.00000 0.00027 0.00027 0.00051 D79 -0.00085 0.00000 0.00000 -0.00038 -0.00038 -0.00123 D80 -3.14095 0.00000 0.00000 -0.00025 -0.00025 -3.14121 D81 3.14029 0.00000 0.00000 0.00015 0.00015 3.14044 D82 0.00018 0.00000 0.00000 0.00028 0.00028 0.00046 Item Value Threshold Converged? Maximum Force 0.001565 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.126524 0.001800 NO RMS Displacement 0.030199 0.001200 NO Predicted change in Energy=-2.576473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124673 -0.505915 0.125984 2 6 0 0.110924 0.381306 1.097764 3 6 0 1.224115 0.280172 2.135896 4 1 0 2.190037 0.354532 1.608532 5 6 0 1.209706 -1.071735 2.886186 6 1 0 1.304306 -1.916649 2.194045 7 1 0 2.034925 -1.137255 3.604595 8 1 0 0.270513 -1.207908 3.435303 9 14 0 1.216040 1.765237 3.346838 10 6 0 -0.368174 1.753112 4.385373 11 1 0 -0.401032 2.602649 5.077653 12 1 0 -1.252598 1.820335 3.740619 13 1 0 -0.466282 0.835899 4.977361 14 6 0 1.315162 3.382405 2.361519 15 1 0 1.305510 4.248711 3.033356 16 1 0 2.235180 3.436821 1.767352 17 1 0 0.471318 3.488104 1.669538 18 6 0 2.732516 1.641257 4.476895 19 6 0 4.031912 1.756848 3.945777 20 6 0 5.164075 1.662359 4.755501 21 6 0 5.023800 1.449985 6.128651 22 6 0 3.748125 1.332149 6.681089 23 6 0 2.620220 1.426412 5.862445 24 1 0 1.636476 1.331664 6.316453 25 1 0 3.630103 1.166762 7.749247 26 1 0 5.903601 1.376553 6.762919 27 1 0 6.154641 1.755687 4.316969 28 1 0 4.168238 1.925520 2.878717 29 6 0 -1.233802 -0.404066 -0.882658 30 1 0 -0.840831 -0.371606 -1.908276 31 1 0 -1.902468 -1.274608 -0.832548 32 1 0 -1.838501 0.495679 -0.723782 33 1 0 0.526225 -1.377454 0.029910 34 1 0 -0.565432 1.237666 1.156193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336796 0.000000 3 C 2.544977 1.525496 0.000000 4 H 2.880313 2.141100 1.103017 0.000000 5 C 3.117602 2.552862 1.546220 2.151206 0.000000 6 H 2.882539 2.811865 2.199053 2.507111 1.096307 7 H 4.142848 3.505996 2.196267 2.496748 1.096080 8 H 3.405960 2.831105 2.193673 3.076180 1.096429 9 Si 4.162877 2.862670 1.916211 2.441407 2.874135 10 C 4.827514 3.594407 3.124913 4.026327 3.566094 11 H 5.853082 4.586500 4.085209 4.878777 4.571444 12 H 4.444012 3.303738 3.328866 4.306519 3.893208 13 H 5.045099 3.948556 3.352641 4.317031 3.289531 14 C 4.710603 3.471867 3.111759 3.240433 4.486175 15 H 5.753668 4.486688 4.069565 4.239945 5.323343 16 H 4.879361 3.781135 3.335043 3.086709 4.757149 17 H 4.323188 3.179466 3.327915 3.574491 4.776775 18 C 5.630658 4.458559 3.099694 3.190211 3.494228 19 C 6.081787 5.037603 3.652393 3.289637 4.133820 20 C 7.355590 6.368239 4.929103 4.523133 5.158163 21 C 8.146431 7.112542 5.634551 5.446256 5.605352 22 C 7.832397 6.731036 5.304344 5.395758 5.159798 23 C 6.646452 5.485526 4.141274 4.407920 4.133813 24 H 6.693299 5.519529 4.330443 4.840014 4.210130 25 H 8.660851 7.565962 6.171267 6.359394 5.875249 26 H 9.161478 8.163308 6.671506 6.434500 6.561694 27 H 7.880925 6.984176 5.589661 5.001695 5.873145 28 H 5.649647 4.692354 3.453523 2.827482 4.211474 29 C 1.502630 2.519359 3.952366 4.301647 4.541002 30 H 2.160818 3.241758 4.587390 4.699083 5.261345 31 H 2.161070 3.243748 4.583069 5.036026 4.853429 32 H 2.159281 2.670462 4.195690 4.657115 4.977974 33 H 1.092007 2.099053 2.769467 2.874037 2.952783 34 H 2.072601 1.092806 2.253684 2.928676 3.387820 6 7 8 9 10 6 H 0.000000 7 H 1.769438 0.000000 8 H 1.764020 1.773923 0.000000 9 Si 3.859146 3.026792 3.121128 0.000000 10 C 4.589799 3.839104 3.174617 1.894316 0.000000 11 H 5.625604 4.700071 4.203407 2.512349 1.096378 12 H 4.784841 4.424212 3.403431 2.500454 1.096555 13 H 4.296318 3.468986 2.664199 2.520413 1.096064 14 C 5.301711 4.742428 4.828590 1.896289 3.095836 15 H 6.222226 5.465069 5.568435 2.504779 3.295023 16 H 5.450526 4.933329 5.311826 2.515476 4.057876 17 H 5.493662 5.251976 5.021034 2.517185 3.330270 18 C 4.462049 2.994606 3.906932 1.895283 3.104056 19 C 4.899284 3.532732 4.816481 2.878878 4.421992 20 C 5.853902 4.353619 5.824801 4.193077 5.545359 21 C 6.375734 4.690207 6.075546 4.726193 5.674882 22 C 6.054791 4.300909 5.392662 4.209067 4.731959 23 C 5.134671 3.465955 4.283898 2.900828 3.349473 24 H 5.258909 3.688970 4.076311 3.030406 2.815193 25 H 6.765872 5.003122 5.961209 5.056389 5.257916 26 H 7.271403 5.591144 7.034497 5.813253 6.717863 27 H 6.443493 5.084156 6.647044 5.032993 6.523174 28 H 4.840779 3.802435 5.031941 2.993377 4.783176 29 C 4.265677 5.599784 4.642619 5.347545 5.758027 30 H 4.880349 6.264818 5.521624 6.034322 6.659418 31 H 4.455994 5.933816 4.789661 6.035977 6.224777 32 H 4.920394 6.033635 4.964689 5.245183 5.463191 33 H 2.362122 3.887447 3.419187 4.621078 5.437872 34 H 3.810874 4.289147 3.445864 2.872438 3.276004 11 12 13 14 15 11 H 0.000000 12 H 1.767721 0.000000 13 H 1.770797 1.765486 0.000000 14 C 3.306165 3.306867 4.062126 0.000000 15 H 3.130647 3.597380 4.308792 1.096332 0.000000 16 H 4.313183 4.321042 4.936280 1.096553 1.768111 17 H 3.627709 3.169024 4.342232 1.096395 1.770423 18 C 3.332312 4.056514 3.336372 3.084689 3.304386 19 C 4.652689 5.288872 4.705961 3.540204 3.804624 20 C 5.653171 6.498356 5.695014 4.848076 4.954142 21 C 5.644646 6.725550 5.643011 5.628457 5.589222 22 C 4.626086 5.821676 4.572764 5.364843 5.270546 23 C 3.335775 4.433513 3.264747 4.217294 4.206849 24 H 2.702122 3.901342 2.541760 4.466574 4.404251 25 H 5.044724 6.351144 4.957136 6.268623 6.094405 26 H 6.640168 7.780901 6.637465 6.667048 6.580378 27 H 6.653783 7.429909 6.717049 5.467225 5.601509 28 H 5.115863 5.489937 5.202919 3.245004 3.690033 29 C 6.727491 5.130595 6.038743 5.599934 6.590265 30 H 7.605447 6.073235 7.000740 6.080465 7.097452 31 H 7.226196 5.560114 6.346016 6.499460 7.466149 32 H 6.337372 4.693493 5.873821 5.272368 6.171396 33 H 6.494669 5.211471 5.510107 5.358645 6.425083 34 H 4.155485 2.736962 3.843511 3.096668 4.011303 16 17 18 19 20 16 H 0.000000 17 H 1.767316 0.000000 18 C 3.288316 4.050323 0.000000 19 C 3.285742 4.566875 1.408502 0.000000 20 C 4.544907 5.905800 2.447559 1.395124 0.000000 21 C 5.544804 6.690494 2.831054 2.417218 1.396539 22 C 5.555489 6.364059 2.446524 2.782595 2.412850 23 C 4.578187 5.142842 1.406598 2.403264 2.784277 24 H 5.048213 5.253727 2.163591 3.396910 3.871677 25 H 6.548439 7.233907 3.426236 3.869888 3.400177 26 H 6.531287 7.740211 3.918131 3.403546 2.158312 27 H 4.968796 6.504638 3.427770 2.154939 1.087309 28 H 2.693674 4.191778 2.167090 1.088877 2.140855 29 C 5.814533 4.956826 6.974226 7.463986 8.774495 30 H 6.121781 5.424007 7.588863 7.908470 9.197926 31 H 6.788017 5.880367 7.627288 8.199938 9.475658 32 H 5.608114 4.474131 7.018090 7.606384 8.967706 33 H 5.395968 5.134690 5.809992 6.119453 7.285693 34 H 3.612925 2.530384 4.697490 5.402491 6.779575 21 22 23 24 25 21 C 0.000000 22 C 1.395142 0.000000 23 C 2.418392 1.396865 0.000000 24 H 3.394589 2.142900 1.087590 0.000000 25 H 2.156139 1.087310 2.155760 2.460618 0.000000 26 H 1.087078 2.157486 3.404986 4.290653 2.487096 27 H 2.157417 3.399966 3.871570 4.958986 4.301239 28 H 3.394141 3.871255 3.398251 4.310512 4.958565 29 C 9.578807 9.221946 7.981262 7.942194 10.031692 30 H 10.114559 9.886278 8.694588 8.756960 10.752841 31 H 10.190922 9.755979 8.518988 8.391960 10.498421 32 H 9.744625 9.313548 8.007799 7.895521 10.106839 33 H 8.088092 7.871516 6.801834 6.934883 8.700302 34 H 7.483979 7.010005 5.686195 5.611196 7.815108 26 27 28 29 30 26 H 0.000000 27 H 2.487858 0.000000 28 H 4.289507 2.458293 0.000000 29 C 10.609805 9.289227 6.982618 0.000000 30 H 11.123536 9.602900 7.299512 1.098805 0.000000 31 H 11.209571 10.030813 7.801781 1.098849 1.760589 32 H 10.805867 9.533473 7.148661 1.095647 1.774980 33 H 9.046222 7.737862 5.682394 2.208610 2.576265 34 H 8.561721 7.444342 5.084080 2.701650 3.472257 31 32 33 34 31 H 0.000000 32 H 1.774778 0.000000 33 H 2.579333 3.109438 0.000000 34 H 3.471927 2.388630 3.049439 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2005429 0.2918216 0.2822851 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.6251939197 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003702 0.001167 0.002180 Rot= 1.000000 -0.000115 -0.000147 -0.000229 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937063011 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531918 0.000336702 -0.000615710 2 6 -0.000529505 -0.000964374 0.001076195 3 6 0.000067837 0.001334070 -0.000364224 4 1 0.000007041 -0.000860590 -0.000113013 5 6 -0.000052238 -0.000082304 0.000031616 6 1 0.000047134 0.000024721 0.000012482 7 1 0.000011485 0.000049319 -0.000037291 8 1 0.000034599 -0.000007485 -0.000022517 9 14 -0.000125561 0.000071511 -0.000009034 10 6 0.000019596 -0.000000158 0.000003806 11 1 -0.000009564 -0.000006018 0.000018588 12 1 0.000019788 -0.000005722 -0.000011093 13 1 -0.000012798 0.000011296 0.000015594 14 6 0.000008683 -0.000040017 -0.000043523 15 1 0.000017072 0.000005196 0.000024454 16 1 0.000009889 0.000017700 0.000015989 17 1 -0.000017975 -0.000039107 0.000013305 18 6 -0.000044928 -0.000044194 0.000065753 19 6 0.000020170 -0.000018509 -0.000022341 20 6 -0.000005088 0.000040595 -0.000029587 21 6 -0.000032959 -0.000088327 0.000014584 22 6 0.000029978 -0.000008248 -0.000014870 23 6 0.000018746 0.000052284 -0.000000914 24 1 0.000006584 0.000000570 -0.000004521 25 1 0.000000649 0.000012670 0.000008259 26 1 -0.000000045 0.000026164 0.000006381 27 1 -0.000000010 0.000009274 0.000007713 28 1 -0.000001536 0.000020626 0.000001918 29 6 -0.000009974 -0.000015922 -0.000055034 30 1 0.000002337 0.000013975 0.000007432 31 1 0.000019045 0.000011493 0.000016529 32 1 -0.000018441 -0.000001071 -0.000009270 33 1 -0.000084973 0.000001172 -0.000015705 34 1 0.000073043 0.000142709 0.000028051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334070 RMS 0.000241108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659191 RMS 0.000091434 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.58D-04 DEPred=-2.58D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.0403D+00 6.2615D-01 Trust test= 1.00D+00 RLast= 2.09D-01 DXMaxT set to 6.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00101 0.00164 0.00248 0.00275 Eigenvalues --- 0.00330 0.00864 0.01369 0.01927 0.01995 Eigenvalues --- 0.02088 0.02129 0.02143 0.02151 0.02174 Eigenvalues --- 0.02297 0.02495 0.02670 0.02937 0.03072 Eigenvalues --- 0.03212 0.03804 0.04422 0.04772 0.05287 Eigenvalues --- 0.05372 0.05447 0.05465 0.05712 0.05778 Eigenvalues --- 0.07143 0.07166 0.08901 0.10351 0.12497 Eigenvalues --- 0.12612 0.13581 0.13918 0.14733 0.15131 Eigenvalues --- 0.15503 0.15679 0.15957 0.15997 0.16002 Eigenvalues --- 0.16003 0.16011 0.16042 0.16066 0.16146 Eigenvalues --- 0.16229 0.16319 0.16572 0.16975 0.17221 Eigenvalues --- 0.17535 0.18762 0.19255 0.19774 0.19855 Eigenvalues --- 0.20084 0.21986 0.22003 0.22564 0.23500 Eigenvalues --- 0.27730 0.31596 0.33453 0.33840 0.33851 Eigenvalues --- 0.33885 0.33997 0.34026 0.34053 0.34099 Eigenvalues --- 0.34123 0.34164 0.34198 0.34303 0.34494 Eigenvalues --- 0.34542 0.34818 0.34950 0.35116 0.35125 Eigenvalues --- 0.35128 0.35154 0.35538 0.41351 0.41414 Eigenvalues --- 0.44573 0.45556 0.46200 0.46357 0.59423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.07487063D-06 EMin= 9.08276936D-04 Quartic linear search produced a step of 0.04718. Iteration 1 RMS(Cart)= 0.00414768 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52618 0.00018 -0.00002 0.00021 0.00020 2.52638 R2 2.83956 0.00003 0.00000 0.00016 0.00016 2.83972 R3 2.06359 -0.00005 -0.00002 -0.00014 -0.00017 2.06343 R4 2.88277 -0.00031 0.00011 -0.00109 -0.00098 2.88179 R5 2.06510 0.00007 -0.00002 0.00022 0.00021 2.06531 R6 2.08440 0.00000 0.00003 -0.00003 0.00000 2.08440 R7 2.92193 0.00001 -0.00001 0.00025 0.00025 2.92218 R8 3.62111 0.00005 -0.00003 0.00027 0.00024 3.62136 R9 2.07172 -0.00002 -0.00001 -0.00004 -0.00005 2.07167 R10 2.07129 -0.00002 -0.00001 -0.00008 -0.00009 2.07120 R11 2.07195 -0.00004 0.00000 -0.00012 -0.00012 2.07183 R12 3.57974 0.00000 -0.00002 -0.00010 -0.00012 3.57962 R13 3.58347 -0.00005 0.00003 -0.00018 -0.00015 3.58332 R14 3.58157 0.00001 -0.00001 0.00007 0.00006 3.58162 R15 2.07185 0.00001 0.00000 0.00000 -0.00001 2.07185 R16 2.07219 -0.00001 0.00000 -0.00002 -0.00002 2.07217 R17 2.07126 0.00000 0.00000 0.00001 0.00001 2.07127 R18 2.07177 0.00002 0.00000 0.00006 0.00006 2.07182 R19 2.07218 0.00000 0.00000 0.00001 0.00001 2.07220 R20 2.07189 0.00000 0.00000 0.00002 0.00002 2.07190 R21 2.66168 0.00002 -0.00001 0.00006 0.00005 2.66174 R22 2.65809 -0.00001 0.00000 -0.00005 -0.00005 2.65803 R23 2.63640 -0.00001 0.00000 -0.00003 -0.00003 2.63638 R24 2.05768 0.00000 0.00000 0.00002 0.00002 2.05770 R25 2.63908 0.00002 0.00000 0.00004 0.00004 2.63912 R26 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R27 2.63644 -0.00003 0.00000 -0.00007 -0.00006 2.63637 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.63969 0.00000 0.00000 0.00002 0.00002 2.63971 R30 2.05472 0.00001 0.00000 0.00002 0.00001 2.05473 R31 2.05525 -0.00001 0.00000 -0.00004 -0.00004 2.05521 R32 2.07644 -0.00001 0.00000 0.00001 0.00001 2.07645 R33 2.07652 -0.00002 0.00000 -0.00008 -0.00008 2.07644 R34 2.07047 0.00001 0.00000 0.00002 0.00002 2.07049 A1 2.18104 0.00000 -0.00008 -0.00007 -0.00014 2.18089 A2 2.08129 0.00006 0.00011 0.00045 0.00056 2.08184 A3 2.02084 -0.00006 -0.00003 -0.00038 -0.00041 2.02043 A4 2.18868 0.00023 0.00021 0.00138 0.00156 2.19024 A5 2.03743 0.00000 -0.00001 0.00004 0.00000 2.03743 A6 2.05692 -0.00023 -0.00007 -0.00138 -0.00148 2.05544 A7 1.88514 0.00000 -0.00001 0.00001 -0.00003 1.88511 A8 1.96209 0.00004 -0.00031 0.00094 0.00062 1.96271 A9 1.95584 -0.00005 0.00055 -0.00107 -0.00052 1.95532 A10 1.87455 -0.00029 -0.00160 -0.00001 -0.00161 1.87294 A11 1.82718 0.00028 0.00157 0.00002 0.00158 1.82876 A12 1.95080 0.00001 -0.00013 0.00009 -0.00004 1.95076 A13 1.94624 0.00000 0.00015 -0.00014 0.00001 1.94625 A14 1.94260 -0.00009 -0.00002 -0.00076 -0.00078 1.94181 A15 1.93863 0.00004 -0.00003 0.00045 0.00042 1.93905 A16 1.87839 0.00002 -0.00012 -0.00011 -0.00023 1.87816 A17 1.86961 0.00001 -0.00001 0.00032 0.00031 1.86993 A18 1.88518 0.00003 0.00002 0.00028 0.00029 1.88548 A19 1.92306 0.00004 -0.00006 0.00040 0.00034 1.92339 A20 1.90958 -0.00004 0.00010 -0.00060 -0.00050 1.90908 A21 1.89941 0.00000 -0.00002 -0.00015 -0.00017 1.89923 A22 1.91138 0.00001 0.00000 0.00007 0.00008 1.91146 A23 1.91968 -0.00002 0.00005 0.00019 0.00024 1.91992 A24 1.90051 0.00001 -0.00007 0.00008 0.00001 1.90052 A25 1.94580 0.00002 0.00005 0.00019 0.00024 1.94604 A26 1.93026 -0.00004 -0.00005 -0.00035 -0.00041 1.92985 A27 1.95662 0.00003 -0.00004 0.00021 0.00017 1.95679 A28 1.87506 0.00001 0.00002 0.00006 0.00008 1.87514 A29 1.88042 -0.00003 0.00002 -0.00005 -0.00003 1.88039 A30 1.87201 0.00000 0.00000 -0.00005 -0.00005 1.87196 A31 1.93371 -0.00001 -0.00006 0.00013 0.00007 1.93378 A32 1.94736 0.00002 -0.00002 -0.00010 -0.00012 1.94724 A33 1.94973 -0.00006 0.00013 -0.00037 -0.00024 1.94949 A34 1.87572 -0.00001 -0.00001 -0.00011 -0.00012 1.87560 A35 1.87949 0.00004 -0.00005 0.00017 0.00012 1.87960 A36 1.87442 0.00003 0.00001 0.00031 0.00032 1.87473 A37 2.10360 -0.00006 0.00002 -0.00031 -0.00030 2.10330 A38 2.13346 0.00006 -0.00002 0.00030 0.00028 2.13374 A39 2.04612 0.00000 0.00000 0.00001 0.00002 2.04613 A40 2.12262 0.00000 0.00000 -0.00002 -0.00002 2.12260 A41 2.09178 0.00000 0.00000 -0.00001 -0.00001 2.09177 A42 2.06878 0.00000 0.00000 0.00003 0.00003 2.06881 A43 2.09377 0.00000 0.00000 -0.00002 -0.00002 2.09376 A44 2.09372 0.00001 0.00000 0.00006 0.00006 2.09378 A45 2.09569 0.00000 0.00000 -0.00005 -0.00004 2.09565 A46 2.08751 0.00001 0.00000 0.00003 0.00003 2.08754 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09819 0.00000 0.00000 -0.00002 -0.00002 2.09817 A49 2.09503 0.00000 0.00000 -0.00001 0.00000 2.09503 A50 2.09566 0.00000 0.00000 -0.00002 -0.00002 2.09564 A51 2.09250 0.00000 0.00000 0.00003 0.00003 2.09252 A52 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A53 2.09061 0.00000 0.00001 -0.00004 -0.00003 2.09057 A54 2.07126 0.00000 0.00000 0.00004 0.00004 2.07130 A55 1.94396 0.00000 -0.00002 -0.00017 -0.00018 1.94378 A56 1.94427 -0.00003 0.00003 -0.00009 -0.00006 1.94421 A57 1.94519 0.00003 0.00000 0.00023 0.00023 1.94542 A58 1.85834 0.00002 -0.00001 0.00010 0.00009 1.85842 A59 1.88438 -0.00001 0.00000 -0.00010 -0.00010 1.88428 A60 1.88401 0.00000 0.00000 0.00002 0.00002 1.88403 D1 3.12934 0.00021 0.00158 0.00177 0.00335 3.13269 D2 0.00722 -0.00018 -0.00143 -0.00094 -0.00237 0.00485 D3 -0.01958 0.00022 0.00168 0.00286 0.00455 -0.01504 D4 3.14148 -0.00017 -0.00133 0.00015 -0.00117 3.14031 D5 2.10261 0.00000 0.00006 -0.00078 -0.00072 2.10190 D6 -2.10853 0.00000 0.00006 -0.00082 -0.00077 -2.10930 D7 -0.00309 0.00000 0.00008 -0.00070 -0.00062 -0.00371 D8 -1.03188 -0.00001 -0.00004 -0.00184 -0.00188 -1.03376 D9 1.04016 -0.00001 -0.00004 -0.00189 -0.00193 1.03823 D10 -3.13758 -0.00001 -0.00002 -0.00176 -0.00178 -3.13936 D11 1.13446 -0.00066 0.00000 0.00000 0.00000 1.13446 D12 -0.93057 -0.00033 0.00218 -0.00055 0.00164 -0.92894 D13 3.13813 -0.00035 0.00217 -0.00056 0.00161 3.13974 D14 -2.02680 -0.00026 0.00304 0.00275 0.00579 -2.02101 D15 2.19135 0.00006 0.00522 0.00221 0.00743 2.19878 D16 -0.02313 0.00005 0.00521 0.00220 0.00740 -0.01573 D17 1.01273 -0.00001 -0.00051 0.00310 0.00259 1.01532 D18 3.11058 -0.00005 -0.00057 0.00234 0.00177 3.11235 D19 -1.07130 -0.00005 -0.00059 0.00248 0.00190 -1.06940 D20 -1.05853 0.00014 0.00075 0.00255 0.00329 -1.05524 D21 1.03931 0.00011 0.00069 0.00179 0.00248 1.04179 D22 3.14062 0.00011 0.00068 0.00193 0.00261 -3.13996 D23 -3.05327 -0.00003 -0.00013 0.00249 0.00235 -3.05092 D24 -0.95543 -0.00007 -0.00019 0.00173 0.00154 -0.95389 D25 1.14588 -0.00007 -0.00020 0.00187 0.00167 1.14754 D26 1.13609 -0.00004 -0.00080 -0.00085 -0.00165 1.13443 D27 -0.96626 -0.00005 -0.00083 -0.00081 -0.00164 -0.96790 D28 -3.04096 -0.00004 -0.00078 -0.00047 -0.00126 -3.04221 D29 -3.10827 0.00010 0.00034 -0.00136 -0.00102 -3.10928 D30 1.07257 0.00010 0.00031 -0.00132 -0.00101 1.07157 D31 -1.00212 0.00011 0.00035 -0.00098 -0.00062 -1.00274 D32 -1.08447 -0.00007 -0.00071 -0.00132 -0.00204 -1.08650 D33 3.09637 -0.00007 -0.00074 -0.00128 -0.00202 3.09435 D34 1.02168 -0.00006 -0.00070 -0.00094 -0.00164 1.02004 D35 -3.12864 0.00001 -0.00007 0.00157 0.00150 -3.12714 D36 -1.04361 0.00001 -0.00004 0.00153 0.00149 -1.04212 D37 1.04470 0.00001 -0.00010 0.00136 0.00126 1.04595 D38 -1.02738 -0.00001 0.00002 0.00113 0.00115 -1.02623 D39 1.05766 -0.00001 0.00004 0.00109 0.00113 1.05879 D40 -3.13722 -0.00001 -0.00002 0.00092 0.00090 -3.13633 D41 1.06061 0.00000 -0.00004 0.00138 0.00135 1.06196 D42 -3.13754 0.00000 -0.00001 0.00134 0.00133 -3.13621 D43 -1.04924 0.00000 -0.00007 0.00117 0.00110 -1.04813 D44 3.13520 0.00002 0.00028 -0.00135 -0.00106 3.13414 D45 -1.05878 0.00001 0.00021 -0.00147 -0.00125 -1.06004 D46 1.03966 0.00002 0.00030 -0.00140 -0.00110 1.03856 D47 1.02574 -0.00001 0.00029 -0.00151 -0.00122 1.02453 D48 3.11494 -0.00002 0.00023 -0.00163 -0.00140 3.11354 D49 -1.06980 -0.00001 0.00031 -0.00156 -0.00125 -1.07104 D50 -1.07397 0.00000 0.00027 -0.00183 -0.00156 -1.07554 D51 1.01522 -0.00001 0.00020 -0.00195 -0.00175 1.01348 D52 3.11367 0.00000 0.00029 -0.00188 -0.00159 3.11208 D53 1.13724 -0.00003 -0.00054 -0.00457 -0.00511 1.13212 D54 -1.99882 -0.00004 -0.00056 -0.00531 -0.00587 -2.00469 D55 -3.03773 0.00001 -0.00060 -0.00406 -0.00465 -3.04238 D56 0.10940 0.00000 -0.00062 -0.00480 -0.00542 0.10399 D57 -0.94314 0.00002 -0.00061 -0.00381 -0.00441 -0.94755 D58 2.20400 0.00001 -0.00062 -0.00455 -0.00517 2.19882 D59 -3.13581 0.00000 -0.00004 -0.00025 -0.00029 -3.13609 D60 0.00725 0.00001 -0.00007 0.00009 0.00001 0.00727 D61 0.00052 0.00001 -0.00002 0.00046 0.00044 0.00095 D62 -3.13961 0.00002 -0.00005 0.00079 0.00074 -3.13887 D63 3.13712 -0.00001 0.00006 -0.00017 -0.00012 3.13701 D64 -0.00610 0.00000 0.00005 0.00048 0.00053 -0.00557 D65 0.00090 -0.00002 0.00004 -0.00089 -0.00086 0.00004 D66 3.14086 -0.00001 0.00003 -0.00024 -0.00021 3.14065 D67 -0.00160 0.00001 -0.00002 0.00043 0.00042 -0.00118 D68 -3.14154 0.00001 -0.00002 0.00023 0.00020 -3.14134 D69 3.13855 0.00000 0.00002 0.00010 0.00012 3.13867 D70 -0.00140 0.00000 0.00001 -0.00010 -0.00009 -0.00149 D71 0.00126 -0.00002 0.00004 -0.00091 -0.00087 0.00038 D72 -3.14079 0.00001 -0.00002 0.00030 0.00028 -3.14052 D73 3.14120 -0.00002 0.00004 -0.00070 -0.00066 3.14054 D74 -0.00085 0.00001 -0.00002 0.00050 0.00049 -0.00036 D75 0.00013 0.00001 -0.00002 0.00049 0.00047 0.00060 D76 -3.14154 0.00002 -0.00005 0.00085 0.00081 -3.14073 D77 -3.14101 -0.00002 0.00004 -0.00072 -0.00068 3.14149 D78 0.00051 -0.00001 0.00001 -0.00035 -0.00034 0.00017 D79 -0.00123 0.00001 -0.00002 0.00044 0.00042 -0.00081 D80 -3.14121 0.00000 -0.00001 -0.00021 -0.00022 -3.14143 D81 3.14044 0.00000 0.00001 0.00007 0.00008 3.14051 D82 0.00046 -0.00001 0.00001 -0.00058 -0.00057 -0.00011 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.018696 0.001800 NO RMS Displacement 0.004146 0.001200 NO Predicted change in Energy=-2.059121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126519 -0.506131 0.126502 2 6 0 0.111365 0.380282 1.098606 3 6 0 1.225321 0.279842 2.135218 4 1 0 2.190636 0.354516 1.606788 5 6 0 1.214465 -1.072680 2.884729 6 1 0 1.312522 -1.916847 2.192199 7 1 0 2.039836 -1.135525 3.603132 8 1 0 0.275618 -1.212306 3.433442 9 14 0 1.215358 1.764175 3.347246 10 6 0 -0.369207 1.750620 4.385107 11 1 0 -0.403754 2.600532 5.076838 12 1 0 -1.253187 1.816177 3.739591 13 1 0 -0.466575 0.833654 4.977611 14 6 0 1.313775 3.381531 2.362315 15 1 0 1.301988 4.247808 3.034203 16 1 0 2.234723 3.437211 1.769695 17 1 0 0.470724 3.485949 1.669159 18 6 0 2.731763 1.640735 4.477508 19 6 0 4.031186 1.751865 3.945430 20 6 0 5.163477 1.658056 4.755029 21 6 0 5.023324 1.450389 6.128934 22 6 0 3.747665 1.337604 6.682377 23 6 0 2.619595 1.431636 5.863920 24 1 0 1.635847 1.340677 6.318648 25 1 0 3.629775 1.176656 7.751235 26 1 0 5.903222 1.377755 6.763164 27 1 0 6.154067 1.748038 4.315861 28 1 0 4.167374 1.916717 2.877744 29 6 0 -1.235092 -0.400618 -0.882503 30 1 0 -0.841489 -0.368366 -1.907890 31 1 0 -1.905924 -1.269491 -0.833312 32 1 0 -1.837623 0.500546 -0.723380 33 1 0 0.520764 -1.380282 0.030742 34 1 0 -0.561148 1.239903 1.155523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336900 0.000000 3 C 2.545617 1.524976 0.000000 4 H 2.881175 2.140626 1.103017 0.000000 5 C 3.118820 2.553070 1.546351 2.150100 0.000000 6 H 2.885839 2.813454 2.199158 2.504572 1.096281 7 H 4.144417 3.505613 2.195784 2.495666 1.096033 8 H 3.405327 2.831038 2.194044 3.075531 1.096365 9 Si 4.162706 2.861878 1.916339 2.442846 2.874312 10 C 4.825717 3.593031 3.125333 4.027525 3.567937 11 H 5.850987 4.584888 4.085661 4.880235 4.573453 12 H 4.440373 3.301303 3.328264 4.306416 3.894302 13 H 5.044197 3.947942 3.353866 4.318887 3.292440 14 C 4.710332 3.471347 3.111249 3.240760 4.485842 15 H 5.752851 4.485741 4.069251 4.240864 5.323307 16 H 4.881137 3.782040 3.334888 3.087312 4.756401 17 H 4.321249 3.178025 3.326522 3.573214 4.776177 18 C 5.631169 4.457825 3.099632 3.191897 3.493101 19 C 6.080236 5.034942 3.649191 3.287773 4.127596 20 C 7.354660 6.366001 4.926657 4.521993 5.152633 21 C 8.147272 7.111727 5.634250 5.447463 5.603404 22 C 7.835060 6.731838 5.306386 5.399296 5.162238 23 C 6.649365 5.486783 4.144134 4.412184 4.137821 24 H 6.697709 5.522250 4.335318 4.845815 4.218252 25 H 8.664760 7.567753 6.174570 6.364060 5.880145 26 H 9.162538 8.162584 6.671286 6.435723 6.559827 27 H 7.878945 6.981098 5.585995 4.998976 5.865514 28 H 5.645976 4.687982 3.447663 2.821931 4.201930 29 C 1.502716 2.519433 3.952632 4.301443 4.543571 30 H 2.160767 3.241516 4.586786 4.697798 5.262339 31 H 2.161075 3.243997 4.584463 5.037191 4.857922 32 H 2.159531 2.670702 4.195464 4.655951 4.980837 33 H 1.091918 2.099410 2.771504 2.877832 2.953148 34 H 2.072781 1.092915 2.252330 2.925725 3.389838 6 7 8 9 10 6 H 0.000000 7 H 1.769232 0.000000 8 H 1.764152 1.774022 0.000000 9 Si 3.859209 3.025475 3.122496 0.000000 10 C 4.592099 3.839896 3.178112 1.894251 0.000000 11 H 5.627919 4.701177 4.207141 2.512471 1.096374 12 H 4.786727 4.424383 3.406271 2.500071 1.096544 13 H 4.299880 3.471160 2.668570 2.520487 1.096069 14 C 5.301108 4.740315 4.829951 1.896211 3.095802 15 H 6.221901 5.463366 5.570069 2.504782 3.294508 16 H 5.449303 4.930455 5.312642 2.515318 4.057761 17 H 5.492941 5.249799 5.022387 2.516935 3.330649 18 C 4.460187 2.991808 3.906733 1.895313 3.104291 19 C 4.891257 3.524154 4.811728 2.878690 4.422304 20 C 5.846185 4.346043 5.820372 4.192941 5.545809 21 C 6.372300 4.686985 6.074235 4.726187 5.675425 22 C 6.056655 4.302882 5.395621 4.209232 4.732511 23 C 5.138318 3.469524 4.288576 2.901053 3.349862 24 H 5.267218 3.697135 4.085628 3.030740 2.815470 25 H 6.770694 5.008078 5.966644 5.056649 5.258527 26 H 7.267919 5.588214 7.033164 5.813251 6.718448 27 H 6.432875 5.074427 6.640667 5.032824 6.523642 28 H 4.828702 3.790618 5.024475 2.993008 4.783336 29 C 4.271192 5.602335 4.644186 5.346196 5.755458 30 H 4.883471 6.265934 5.521775 6.032811 6.656949 31 H 4.464436 5.938772 4.792451 6.035114 6.222096 32 H 4.926236 6.035737 4.967778 5.242847 5.460364 33 H 2.363616 3.889660 3.415653 4.622691 5.436460 34 H 3.814500 4.289355 3.449990 2.869580 3.275346 11 12 13 14 15 11 H 0.000000 12 H 1.767761 0.000000 13 H 1.770777 1.765447 0.000000 14 C 3.305829 3.307041 4.062154 0.000000 15 H 3.129765 3.597126 4.308258 1.096361 0.000000 16 H 4.312632 4.321314 4.936217 1.096560 1.768062 17 H 3.627803 3.169652 4.342701 1.096404 1.770529 18 C 3.333448 4.056491 3.336292 3.084656 3.305180 19 C 4.654999 5.288771 4.705142 3.542088 3.809014 20 C 5.655606 6.498437 5.694441 4.849294 4.957737 21 C 5.646495 6.725871 5.643128 5.628275 5.590281 22 C 4.626773 5.822159 4.573840 5.363245 5.268756 23 C 3.335634 4.433856 3.266125 4.215269 4.204070 24 H 2.699870 3.901813 2.544725 4.463338 4.398914 25 H 5.044718 6.351818 4.958903 6.266242 6.091055 26 H 6.642051 7.781285 6.637662 6.666755 6.581315 27 H 6.656640 7.429949 6.716168 5.469284 5.606618 28 H 5.118480 5.489569 5.201533 3.248750 3.697148 29 C 6.723970 5.126233 6.037796 5.597340 6.586746 30 H 7.602132 6.069248 6.999681 6.077956 7.094212 31 H 7.222429 5.555075 6.345217 6.496961 7.462504 32 H 6.333123 4.689409 5.872991 5.268102 6.165919 33 H 6.493436 5.207669 5.508890 5.360966 6.427012 34 H 4.153649 2.736497 3.844781 3.091642 4.006021 16 17 18 19 20 16 H 0.000000 17 H 1.767534 0.000000 18 C 3.287343 4.050177 0.000000 19 C 3.286562 4.567860 1.408530 0.000000 20 C 4.544800 5.906413 2.447560 1.395111 0.000000 21 C 5.543168 6.690236 2.831023 2.417212 1.396560 22 C 5.552637 6.362867 2.446506 2.782602 2.412857 23 C 4.575274 5.141388 1.406571 2.403277 2.784284 24 H 5.044509 5.251423 2.163530 3.396894 3.871667 25 H 6.544853 7.232156 3.426235 3.869903 3.400181 26 H 6.529470 7.739858 3.918104 3.403543 2.158332 27 H 4.969660 6.505824 3.427800 2.154961 1.087306 28 H 2.697186 4.193851 2.167116 1.088888 2.140870 29 C 5.814010 4.952393 6.973720 7.461622 8.772775 30 H 6.121286 5.419680 7.588012 7.905675 9.195678 31 H 6.787758 5.875801 7.627737 8.198429 9.475047 32 H 5.605661 4.468259 7.016306 7.603058 8.964831 33 H 5.400912 5.134892 5.812812 6.120309 7.287329 34 H 3.608638 2.524540 4.694626 5.397704 6.775148 21 22 23 24 25 21 C 0.000000 22 C 1.395107 0.000000 23 C 2.418367 1.396874 0.000000 24 H 3.394559 2.142915 1.087571 0.000000 25 H 2.156100 1.087318 2.155791 2.460683 0.000000 26 H 1.087081 2.157444 3.404960 4.290625 2.487023 27 H 2.157407 3.399944 3.871575 4.958973 4.301200 28 H 3.394163 3.871273 3.398260 4.310484 4.958590 29 C 9.578843 9.223703 7.983107 7.945500 10.034747 30 H 10.114071 9.887536 8.695985 8.759791 10.755370 31 H 10.192404 9.759385 8.522285 8.396883 10.503430 32 H 9.743151 9.313503 8.007886 7.896895 10.107851 33 H 8.091581 7.876804 6.807198 6.941526 8.706887 34 H 7.481006 7.008675 5.685323 5.612023 7.814810 26 27 28 29 30 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.289539 2.458370 0.000000 29 C 10.610107 9.286516 6.978262 0.000000 30 H 11.123276 9.599586 7.294698 1.098809 0.000000 31 H 11.211474 10.029104 7.798001 1.098807 1.760615 32 H 10.804560 9.529810 7.143782 1.095655 1.774924 33 H 9.050035 7.738393 5.680967 2.208345 2.576432 34 H 8.558781 7.439089 5.077701 2.701677 3.471256 31 32 33 34 31 H 0.000000 32 H 1.774763 0.000000 33 H 2.578310 3.109373 0.000000 34 H 3.472888 2.388789 3.049760 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2011125 0.2918927 0.2822339 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.6464000728 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000330 -0.000555 0.000367 Rot= 1.000000 0.000016 0.000003 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937065173 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398079 0.000339702 -0.000431213 2 6 -0.000554851 -0.000655972 0.000685755 3 6 0.000145545 0.001000315 -0.000150639 4 1 0.000011861 -0.000673714 -0.000086326 5 6 -0.000023950 -0.000016510 0.000010765 6 1 0.000011504 0.000002920 -0.000008134 7 1 0.000009354 -0.000003101 -0.000001279 8 1 0.000012008 -0.000002000 -0.000004195 9 14 0.000009006 0.000029860 -0.000020407 10 6 -0.000000582 -0.000039110 -0.000012490 11 1 -0.000001175 0.000001120 0.000007000 12 1 0.000002540 0.000005508 0.000000479 13 1 0.000000748 0.000005825 0.000008015 14 6 -0.000001815 -0.000001605 -0.000017056 15 1 0.000004403 -0.000006352 0.000009847 16 1 -0.000008372 0.000007236 0.000005362 17 1 0.000003008 -0.000006707 0.000005787 18 6 -0.000040700 0.000014139 0.000056217 19 6 0.000013544 -0.000001765 -0.000016124 20 6 -0.000002813 0.000001604 -0.000019812 21 6 -0.000010984 0.000002733 0.000014377 22 6 0.000011516 0.000005934 -0.000000740 23 6 0.000018783 -0.000025037 -0.000016055 24 1 -0.000005162 0.000004814 0.000002593 25 1 -0.000002175 0.000000593 0.000000932 26 1 0.000000617 -0.000000329 -0.000001024 27 1 -0.000000140 0.000003942 0.000001833 28 1 -0.000000820 0.000004605 0.000001261 29 6 0.000015084 -0.000004505 -0.000018411 30 1 0.000001090 0.000003647 0.000005545 31 1 -0.000000315 -0.000003076 0.000007499 32 1 -0.000003819 -0.000000450 0.000004464 33 1 -0.000001206 -0.000002112 -0.000001747 34 1 -0.000009811 0.000007848 -0.000022081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000315 RMS 0.000176810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538440 RMS 0.000065176 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-06 DEPred=-2.06D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 1.0531D+00 6.5524D-02 Trust test= 1.05D+00 RLast= 2.18D-02 DXMaxT set to 6.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00091 0.00100 0.00163 0.00248 0.00275 Eigenvalues --- 0.00323 0.00842 0.01367 0.01929 0.01997 Eigenvalues --- 0.02088 0.02130 0.02144 0.02156 0.02180 Eigenvalues --- 0.02295 0.02495 0.02666 0.02937 0.03087 Eigenvalues --- 0.03219 0.03804 0.04445 0.04773 0.05284 Eigenvalues --- 0.05374 0.05435 0.05468 0.05711 0.05784 Eigenvalues --- 0.07144 0.07168 0.08904 0.10374 0.12483 Eigenvalues --- 0.12552 0.13589 0.13884 0.14703 0.15128 Eigenvalues --- 0.15378 0.15896 0.15959 0.16000 0.16002 Eigenvalues --- 0.16003 0.16010 0.16045 0.16103 0.16149 Eigenvalues --- 0.16220 0.16471 0.16631 0.16957 0.17239 Eigenvalues --- 0.17531 0.18778 0.19257 0.19776 0.19869 Eigenvalues --- 0.20082 0.21982 0.22002 0.22427 0.23493 Eigenvalues --- 0.27747 0.31233 0.33367 0.33792 0.33857 Eigenvalues --- 0.33885 0.33998 0.34015 0.34053 0.34098 Eigenvalues --- 0.34125 0.34138 0.34187 0.34304 0.34470 Eigenvalues --- 0.34505 0.34812 0.34946 0.35118 0.35125 Eigenvalues --- 0.35128 0.35154 0.35535 0.41344 0.41412 Eigenvalues --- 0.44568 0.45556 0.46190 0.46351 0.59301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.17481966D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05439 -0.05439 Iteration 1 RMS(Cart)= 0.00070328 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52638 0.00002 0.00001 0.00003 0.00004 2.52642 R2 2.83972 -0.00001 0.00001 -0.00003 -0.00002 2.83971 R3 2.06343 0.00000 -0.00001 0.00000 0.00000 2.06342 R4 2.88179 -0.00006 -0.00005 -0.00014 -0.00020 2.88159 R5 2.06531 0.00001 0.00001 0.00002 0.00003 2.06534 R6 2.08440 0.00001 0.00000 0.00001 0.00001 2.08441 R7 2.92218 0.00002 0.00001 0.00005 0.00007 2.92225 R8 3.62136 0.00001 0.00001 0.00000 0.00001 3.62137 R9 2.07167 0.00000 0.00000 0.00001 0.00001 2.07168 R10 2.07120 0.00001 0.00000 0.00002 0.00001 2.07122 R11 2.07183 -0.00001 -0.00001 -0.00003 -0.00003 2.07179 R12 3.57962 0.00000 -0.00001 -0.00002 -0.00003 3.57959 R13 3.58332 -0.00001 -0.00001 -0.00001 -0.00002 3.58330 R14 3.58162 0.00000 0.00000 0.00000 0.00001 3.58163 R15 2.07185 0.00001 0.00000 0.00002 0.00002 2.07187 R16 2.07217 0.00000 0.00000 -0.00001 -0.00001 2.07216 R17 2.07127 0.00000 0.00000 -0.00001 -0.00001 2.07126 R18 2.07182 0.00000 0.00000 0.00000 0.00000 2.07183 R19 2.07220 -0.00001 0.00000 -0.00002 -0.00002 2.07218 R20 2.07190 -0.00001 0.00000 -0.00003 -0.00003 2.07188 R21 2.66174 0.00002 0.00000 0.00004 0.00005 2.66178 R22 2.65803 -0.00001 0.00000 -0.00004 -0.00004 2.65800 R23 2.63638 -0.00001 0.00000 -0.00002 -0.00002 2.63636 R24 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R25 2.63912 0.00001 0.00000 0.00003 0.00003 2.63915 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63637 -0.00001 0.00000 -0.00001 -0.00002 2.63635 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05521 0.00001 0.00000 0.00001 0.00001 2.05522 R32 2.07645 -0.00001 0.00000 -0.00002 -0.00002 2.07643 R33 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 R34 2.07049 0.00000 0.00000 0.00001 0.00001 2.07049 A1 2.18089 0.00001 -0.00001 0.00006 0.00006 2.18095 A2 2.08184 0.00000 0.00003 -0.00003 0.00000 2.08184 A3 2.02043 -0.00001 -0.00002 -0.00003 -0.00005 2.02038 A4 2.19024 -0.00001 0.00008 -0.00010 -0.00002 2.19022 A5 2.03743 -0.00001 0.00000 -0.00012 -0.00012 2.03731 A6 2.05544 0.00002 -0.00008 0.00022 0.00014 2.05558 A7 1.88511 0.00000 0.00000 -0.00013 -0.00013 1.88498 A8 1.96271 -0.00006 0.00003 0.00002 0.00005 1.96276 A9 1.95532 0.00006 -0.00003 -0.00001 -0.00004 1.95528 A10 1.87294 -0.00018 -0.00009 0.00000 -0.00009 1.87285 A11 1.82876 0.00018 0.00009 -0.00010 -0.00001 1.82875 A12 1.95076 0.00001 0.00000 0.00020 0.00020 1.95095 A13 1.94625 -0.00001 0.00000 -0.00010 -0.00010 1.94615 A14 1.94181 0.00000 -0.00004 0.00001 -0.00004 1.94178 A15 1.93905 0.00001 0.00002 0.00006 0.00008 1.93913 A16 1.87816 0.00000 -0.00001 -0.00003 -0.00004 1.87812 A17 1.86993 0.00000 0.00002 0.00005 0.00007 1.87000 A18 1.88548 0.00000 0.00002 0.00001 0.00003 1.88550 A19 1.92339 -0.00001 0.00002 -0.00003 -0.00002 1.92338 A20 1.90908 0.00000 -0.00003 -0.00003 -0.00006 1.90902 A21 1.89923 0.00001 -0.00001 0.00006 0.00005 1.89928 A22 1.91146 0.00001 0.00000 0.00008 0.00009 1.91155 A23 1.91992 0.00000 0.00001 -0.00002 -0.00001 1.91991 A24 1.90052 0.00000 0.00000 -0.00006 -0.00005 1.90046 A25 1.94604 0.00000 0.00001 -0.00003 -0.00002 1.94602 A26 1.92985 0.00000 -0.00002 0.00000 -0.00002 1.92983 A27 1.95679 0.00001 0.00001 0.00006 0.00007 1.95686 A28 1.87514 0.00000 0.00000 -0.00004 -0.00004 1.87510 A29 1.88039 -0.00001 0.00000 -0.00006 -0.00006 1.88033 A30 1.87196 0.00000 0.00000 0.00008 0.00008 1.87203 A31 1.93378 -0.00001 0.00000 -0.00012 -0.00012 1.93366 A32 1.94724 0.00001 -0.00001 0.00004 0.00003 1.94727 A33 1.94949 -0.00001 -0.00001 0.00003 0.00002 1.94950 A34 1.87560 0.00000 -0.00001 -0.00004 -0.00004 1.87556 A35 1.87960 0.00001 0.00001 0.00007 0.00008 1.87968 A36 1.87473 0.00000 0.00002 0.00002 0.00004 1.87477 A37 2.10330 -0.00004 -0.00002 -0.00020 -0.00022 2.10309 A38 2.13374 0.00004 0.00002 0.00019 0.00021 2.13395 A39 2.04613 0.00000 0.00000 0.00001 0.00001 2.04614 A40 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A41 2.09177 0.00000 0.00000 0.00000 0.00000 2.09178 A42 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A43 2.09376 0.00000 0.00000 -0.00001 -0.00001 2.09374 A44 2.09378 0.00000 0.00000 0.00002 0.00002 2.09380 A45 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09564 A46 2.08754 0.00000 0.00000 0.00001 0.00001 2.08755 A47 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 A48 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A49 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A50 2.09564 0.00000 0.00000 0.00002 0.00001 2.09565 A51 2.09252 0.00000 0.00000 -0.00002 -0.00002 2.09251 A52 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A53 2.09057 0.00000 0.00000 -0.00001 -0.00001 2.09056 A54 2.07130 0.00000 0.00000 0.00001 0.00001 2.07131 A55 1.94378 0.00000 -0.00001 0.00002 0.00001 1.94379 A56 1.94421 -0.00001 0.00000 -0.00007 -0.00007 1.94414 A57 1.94542 0.00000 0.00001 -0.00002 -0.00001 1.94541 A58 1.85842 0.00001 0.00000 0.00006 0.00007 1.85849 A59 1.88428 0.00000 -0.00001 0.00004 0.00003 1.88431 A60 1.88403 0.00000 0.00000 -0.00003 -0.00003 1.88400 D1 3.13269 0.00014 0.00018 0.00001 0.00019 3.13288 D2 0.00485 -0.00014 -0.00013 -0.00027 -0.00040 0.00445 D3 -0.01504 0.00014 0.00025 0.00016 0.00041 -0.01463 D4 3.14031 -0.00014 -0.00006 -0.00012 -0.00019 3.14012 D5 2.10190 0.00000 -0.00004 0.00009 0.00006 2.10195 D6 -2.10930 0.00000 -0.00004 0.00014 0.00010 -2.10920 D7 -0.00371 0.00000 -0.00003 0.00004 0.00001 -0.00370 D8 -1.03376 0.00000 -0.00010 -0.00005 -0.00015 -1.03391 D9 1.03823 0.00000 -0.00010 0.00000 -0.00011 1.03813 D10 -3.13936 -0.00001 -0.00010 -0.00010 -0.00020 -3.13956 D11 1.13446 -0.00054 0.00000 0.00000 0.00000 1.13446 D12 -0.92894 -0.00028 0.00009 0.00007 0.00016 -0.92877 D13 3.13974 -0.00029 0.00009 -0.00020 -0.00011 3.13963 D14 -2.02101 -0.00026 0.00031 0.00028 0.00060 -2.02041 D15 2.19878 0.00001 0.00040 0.00036 0.00076 2.19954 D16 -0.01573 -0.00001 0.00040 0.00009 0.00049 -0.01524 D17 1.01532 -0.00006 0.00014 -0.00014 0.00000 1.01532 D18 3.11235 -0.00007 0.00010 -0.00025 -0.00015 3.11220 D19 -1.06940 -0.00006 0.00010 -0.00019 -0.00008 -1.06948 D20 -1.05524 0.00009 0.00018 0.00001 0.00018 -1.05505 D21 1.04179 0.00009 0.00013 -0.00010 0.00004 1.04183 D22 -3.13996 0.00009 0.00014 -0.00004 0.00010 -3.13986 D23 -3.05092 -0.00002 0.00013 0.00002 0.00015 -3.05078 D24 -0.95389 -0.00003 0.00008 -0.00009 0.00000 -0.95389 D25 1.14754 -0.00003 0.00009 -0.00003 0.00007 1.14761 D26 1.13443 -0.00005 -0.00009 -0.00027 -0.00036 1.13408 D27 -0.96790 -0.00006 -0.00009 -0.00033 -0.00042 -0.96832 D28 -3.04221 -0.00006 -0.00007 -0.00028 -0.00035 -3.04256 D29 -3.10928 0.00008 -0.00006 -0.00048 -0.00054 -3.10982 D30 1.07157 0.00008 -0.00005 -0.00054 -0.00060 1.07097 D31 -1.00274 0.00008 -0.00003 -0.00049 -0.00053 -1.00327 D32 -1.08650 -0.00002 -0.00011 -0.00044 -0.00055 -1.08705 D33 3.09435 -0.00003 -0.00011 -0.00050 -0.00061 3.09374 D34 1.02004 -0.00003 -0.00009 -0.00045 -0.00054 1.01950 D35 -3.12714 0.00000 0.00008 0.00006 0.00014 -3.12699 D36 -1.04212 0.00000 0.00008 -0.00002 0.00006 -1.04206 D37 1.04595 0.00001 0.00007 0.00012 0.00019 1.04615 D38 -1.02623 0.00000 0.00006 0.00005 0.00012 -1.02612 D39 1.05879 -0.00001 0.00006 -0.00003 0.00004 1.05882 D40 -3.13633 0.00000 0.00005 0.00011 0.00016 -3.13616 D41 1.06196 0.00000 0.00007 0.00002 0.00010 1.06206 D42 -3.13621 -0.00001 0.00007 -0.00005 0.00002 -3.13619 D43 -1.04813 0.00000 0.00006 0.00009 0.00015 -1.04799 D44 3.13414 0.00000 -0.00006 0.00043 0.00038 3.13451 D45 -1.06004 0.00000 -0.00007 0.00033 0.00026 -1.05977 D46 1.03856 0.00000 -0.00006 0.00041 0.00035 1.03891 D47 1.02453 0.00000 -0.00007 0.00044 0.00038 1.02491 D48 3.11354 0.00000 -0.00008 0.00034 0.00027 3.11381 D49 -1.07104 0.00000 -0.00007 0.00042 0.00035 -1.07069 D50 -1.07554 0.00000 -0.00008 0.00045 0.00037 -1.07517 D51 1.01348 0.00000 -0.00010 0.00035 0.00026 1.01373 D52 3.11208 0.00000 -0.00009 0.00043 0.00034 3.11242 D53 1.13212 0.00000 -0.00028 -0.00065 -0.00093 1.13119 D54 -2.00469 0.00000 -0.00032 -0.00048 -0.00080 -2.00549 D55 -3.04238 -0.00001 -0.00025 -0.00067 -0.00092 -3.04331 D56 0.10399 0.00000 -0.00029 -0.00049 -0.00079 0.10320 D57 -0.94755 0.00000 -0.00024 -0.00062 -0.00086 -0.94840 D58 2.19882 0.00000 -0.00028 -0.00044 -0.00072 2.19811 D59 -3.13609 0.00000 -0.00002 0.00006 0.00004 -3.13605 D60 0.00727 0.00000 0.00000 0.00006 0.00006 0.00732 D61 0.00095 0.00000 0.00002 -0.00011 -0.00009 0.00087 D62 -3.13887 0.00000 0.00004 -0.00011 -0.00007 -3.13894 D63 3.13701 0.00000 -0.00001 0.00012 0.00011 3.13712 D64 -0.00557 -0.00001 0.00003 -0.00025 -0.00022 -0.00579 D65 0.00004 0.00001 -0.00005 0.00029 0.00024 0.00029 D66 3.14065 0.00000 -0.00001 -0.00008 -0.00009 3.14056 D67 -0.00118 0.00000 0.00002 -0.00010 -0.00008 -0.00126 D68 -3.14134 0.00000 0.00001 0.00000 0.00001 -3.14133 D69 3.13867 0.00000 0.00001 -0.00010 -0.00010 3.13857 D70 -0.00149 0.00000 -0.00001 0.00000 -0.00001 -0.00150 D71 0.00038 0.00000 -0.00005 0.00015 0.00010 0.00048 D72 -3.14052 0.00000 0.00001 0.00005 0.00006 -3.14045 D73 3.14054 0.00000 -0.00004 0.00005 0.00001 3.14055 D74 -0.00036 0.00000 0.00003 -0.00005 -0.00003 -0.00039 D75 0.00060 0.00000 0.00003 0.00003 0.00005 0.00065 D76 -3.14073 0.00000 0.00004 -0.00001 0.00003 -3.14070 D77 3.14149 0.00000 -0.00004 0.00013 0.00009 3.14158 D78 0.00017 0.00000 -0.00002 0.00009 0.00007 0.00024 D79 -0.00081 0.00000 0.00002 -0.00025 -0.00023 -0.00105 D80 -3.14143 0.00000 -0.00001 0.00011 0.00010 -3.14133 D81 3.14051 0.00000 0.00000 -0.00022 -0.00021 3.14030 D82 -0.00011 0.00000 -0.00003 0.00015 0.00012 0.00001 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003288 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-5.071259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126564 -0.505961 0.126541 2 6 0 0.111222 0.380324 1.098816 3 6 0 1.225329 0.279991 2.135122 4 1 0 2.190457 0.355097 1.606398 5 6 0 1.215232 -1.072808 2.884218 6 1 0 1.313534 -1.916643 2.191313 7 1 0 2.040882 -1.135535 3.602322 8 1 0 0.276636 -1.213074 3.433162 9 14 0 1.215206 1.764172 3.347347 10 6 0 -0.369457 1.750412 4.385029 11 1 0 -0.404160 2.600325 5.076768 12 1 0 -1.253353 1.815958 3.739404 13 1 0 -0.466823 0.833476 4.977571 14 6 0 1.313785 3.381585 2.362547 15 1 0 1.302289 4.247725 3.034619 16 1 0 2.234674 3.437210 1.769851 17 1 0 0.470663 3.486241 1.669534 18 6 0 2.731490 1.640719 4.477774 19 6 0 4.030902 1.750913 3.945410 20 6 0 5.163268 1.657063 4.754883 21 6 0 5.023210 1.450396 6.128963 22 6 0 3.747592 1.338530 6.682663 23 6 0 2.619441 1.432413 5.864294 24 1 0 1.635708 1.342275 6.319232 25 1 0 3.629772 1.178395 7.751653 26 1 0 5.903170 1.377791 6.763113 27 1 0 6.153841 1.746313 4.315527 28 1 0 4.167001 1.915064 2.877604 29 6 0 -1.235179 -0.400524 -0.882412 30 1 0 -0.841628 -0.368086 -1.907803 31 1 0 -1.905848 -1.269530 -0.833214 32 1 0 -1.837885 0.500500 -0.723134 33 1 0 0.520743 -1.380083 0.030706 34 1 0 -0.561278 1.239985 1.155590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336923 0.000000 3 C 2.545532 1.524871 0.000000 4 H 2.880969 2.140442 1.103024 0.000000 5 C 3.118737 2.553056 1.546387 2.150070 0.000000 6 H 2.885687 2.813390 2.199123 2.504381 1.096284 7 H 4.144302 3.505562 2.195796 2.495611 1.096041 8 H 3.405337 2.831157 2.194122 3.075539 1.096347 9 Si 4.162624 2.861766 1.916346 2.442848 2.874533 10 C 4.825447 3.592686 3.125310 4.027512 3.568508 11 H 5.850712 4.584553 4.085642 4.880221 4.574015 12 H 4.440016 3.300881 3.328180 4.306235 3.894897 13 H 5.044042 3.947686 3.353989 4.319120 3.293229 14 C 4.710344 3.471418 3.111178 3.240362 4.485919 15 H 5.752919 4.485841 4.069144 4.240426 5.323371 16 H 4.881036 3.782048 3.334700 3.086760 4.756189 17 H 4.321480 3.178308 3.326610 3.572917 4.776481 18 C 5.631158 4.457775 3.099696 3.192231 3.493091 19 C 6.079619 5.034432 3.648560 3.287327 4.126442 20 C 7.354084 6.365537 4.926138 4.521690 5.151559 21 C 8.147182 7.111615 5.634227 5.447731 5.603179 22 C 7.835431 6.732065 5.306830 5.400026 5.162904 23 C 6.649786 5.487061 4.144677 4.412971 4.138693 24 H 6.698583 5.522876 4.336316 4.846966 4.220041 25 H 8.665417 7.568180 6.175265 6.365030 5.881312 26 H 9.162440 8.162467 6.671256 6.435981 6.559574 27 H 7.878060 6.980430 5.585203 4.998327 5.863953 28 H 5.644857 4.687095 3.446473 2.820672 4.200043 29 C 1.502708 2.519481 3.952558 4.301176 4.543566 30 H 2.160760 3.241573 4.586672 4.697461 5.262203 31 H 2.161022 3.243968 4.584354 5.036947 4.857895 32 H 2.159521 2.670760 4.195418 4.655684 4.980945 33 H 1.091916 2.099429 2.771436 2.877777 2.952840 34 H 2.072739 1.092930 2.252340 2.925457 3.390156 6 7 8 9 10 6 H 0.000000 7 H 1.769212 0.000000 8 H 1.764187 1.774032 0.000000 9 Si 3.859337 3.025732 3.122863 0.000000 10 C 4.592619 3.840711 3.178953 1.894237 0.000000 11 H 5.628439 4.702007 4.207961 2.512449 1.096385 12 H 4.787255 4.425165 3.407299 2.500036 1.096540 13 H 4.300705 3.472305 2.669513 2.520526 1.096065 14 C 5.300994 4.740263 4.830402 1.896200 3.095878 15 H 6.221795 5.463268 5.570559 2.504679 3.294680 16 H 5.448841 4.930061 5.312782 2.515326 4.057825 17 H 5.493073 5.249960 5.023106 2.516927 3.330588 18 C 4.460193 2.991813 3.906617 1.895316 3.104273 19 C 4.889981 3.522708 4.810627 2.878541 4.422265 20 C 5.844974 4.344686 5.819261 4.192830 5.545859 21 C 6.372106 4.686708 6.073828 4.726176 5.675577 22 C 6.057476 4.303761 5.396062 4.209333 4.732744 23 C 5.139295 3.470678 4.289259 2.901200 3.350054 24 H 5.269162 3.699366 4.087333 3.030994 2.815743 25 H 6.772119 5.009570 5.967580 5.056795 5.258820 26 H 7.267696 5.587904 7.032712 5.813239 6.718629 27 H 6.431027 5.072489 6.639132 5.032674 6.523670 28 H 4.826515 3.788372 5.022831 2.992744 4.783189 29 C 4.271106 5.602291 4.644352 5.346135 5.755166 30 H 4.883186 6.265726 5.521814 6.032718 6.656629 31 H 4.464408 5.938738 4.792534 6.035016 6.221785 32 H 4.926258 6.035811 4.968131 5.242809 5.460026 33 H 2.363184 3.889353 3.415287 4.622632 5.436229 34 H 3.814701 4.289619 3.450642 2.869575 3.275150 11 12 13 14 15 11 H 0.000000 12 H 1.767740 0.000000 13 H 1.770741 1.765490 0.000000 14 C 3.305858 3.307132 4.062237 0.000000 15 H 3.129899 3.597433 4.308354 1.096363 0.000000 16 H 4.312717 4.321335 4.936293 1.096549 1.768027 17 H 3.627590 3.169613 4.342713 1.096391 1.770569 18 C 3.333457 4.056461 3.336263 3.084589 3.304814 19 C 4.655239 5.288670 4.704953 3.542213 3.809061 20 C 5.655935 6.498421 5.694367 4.849306 4.957620 21 C 5.646751 6.725985 5.643293 5.628074 5.589747 22 C 4.626885 5.822385 4.574245 5.362918 5.267936 23 C 3.335622 4.434050 3.266501 4.215002 4.203324 24 H 2.699531 3.902123 2.545500 4.462934 4.397896 25 H 5.044749 6.352128 4.959495 6.265804 6.090022 26 H 6.642345 7.781428 6.637865 6.666530 6.580752 27 H 6.657041 7.429892 6.716008 5.469405 5.606723 28 H 5.118732 5.489332 5.201156 3.249124 3.697639 29 C 6.723654 5.125847 6.037593 5.597439 6.586964 30 H 7.601781 6.068815 6.999472 6.077971 7.094338 31 H 7.222101 5.554712 6.344970 6.497060 7.462733 32 H 6.332748 4.688961 5.872709 5.268311 6.166287 33 H 6.493215 5.207354 5.508775 5.360959 6.427016 34 H 4.153414 2.736203 3.844699 3.091772 4.006262 16 17 18 19 20 16 H 0.000000 17 H 1.767541 0.000000 18 C 3.287408 4.050123 0.000000 19 C 3.286805 4.567962 1.408554 0.000000 20 C 4.544887 5.906421 2.447570 1.395101 0.000000 21 C 5.543034 6.690057 2.831012 2.417207 1.396576 22 C 5.552396 6.362577 2.446491 2.782603 2.412869 23 C 4.575120 5.141154 1.406551 2.403285 2.784298 24 H 5.044243 5.251058 2.163511 3.396907 3.871687 25 H 6.544501 7.231755 3.426213 3.869905 3.400201 26 H 6.529298 7.739653 3.918094 3.403536 2.158341 27 H 4.969856 6.505931 3.427821 2.154966 1.087306 28 H 2.697764 4.194156 2.167141 1.088889 2.140862 29 C 5.813998 4.952704 6.973717 7.461110 8.772279 30 H 6.121196 5.419897 7.588021 7.905176 9.195183 31 H 6.787729 5.876131 7.627650 8.197763 9.474396 32 H 5.605798 4.468658 7.016318 7.602729 8.964510 33 H 5.400786 5.135113 5.812836 6.119580 7.286641 34 H 3.608664 2.524818 4.694658 5.397431 6.774901 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418363 1.396877 0.000000 24 H 3.394564 2.142930 1.087578 0.000000 25 H 2.156102 1.087319 2.155787 2.460686 0.000000 26 H 1.087082 2.157436 3.404957 4.290632 2.487028 27 H 2.157416 3.399949 3.871588 4.958993 4.301211 28 H 3.394164 3.871276 3.398266 4.310492 4.958594 29 C 9.578764 9.224028 7.983470 7.946259 10.035328 30 H 10.113991 9.887851 8.696338 8.760516 10.755934 31 H 10.192240 9.759701 8.522637 8.397716 10.504064 32 H 9.743108 9.313736 8.008147 7.897427 10.108255 33 H 8.091512 7.877306 6.807747 6.942618 8.707749 34 H 7.480990 7.008895 5.685586 5.612523 7.815160 26 27 28 29 30 26 H 0.000000 27 H 2.487835 0.000000 28 H 4.289537 2.458380 0.000000 29 C 10.610018 9.285747 6.977336 0.000000 30 H 11.123182 9.598808 7.293782 1.098800 0.000000 31 H 11.211300 10.028132 7.796878 1.098812 1.760655 32 H 10.804511 9.529314 7.143176 1.095659 1.774939 33 H 9.049955 7.737302 5.679614 2.208299 2.576434 34 H 8.558761 7.438709 5.077173 2.701641 3.471148 31 32 33 34 31 H 0.000000 32 H 1.774751 0.000000 33 H 2.578163 3.109340 0.000000 34 H 3.472877 2.388759 3.049736 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2011417 0.2919114 0.2822248 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.6489716926 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000057 -0.000011 0.000055 Rot= 1.000000 0.000004 0.000006 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937065231 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395552 0.000336868 -0.000403955 2 6 -0.000587655 -0.000649305 0.000600680 3 6 0.000179102 0.000986389 -0.000115561 4 1 0.000015714 -0.000669647 -0.000077417 5 6 0.000000574 0.000000046 -0.000000759 6 1 0.000004278 0.000000817 -0.000002137 7 1 0.000002280 -0.000001006 -0.000002540 8 1 0.000002687 -0.000000184 -0.000002042 9 14 0.000010147 0.000007564 -0.000004771 10 6 -0.000002451 -0.000017228 -0.000004898 11 1 -0.000001225 -0.000000316 0.000003372 12 1 -0.000001808 0.000000290 0.000002264 13 1 0.000002011 -0.000000696 0.000001223 14 6 -0.000002165 0.000000635 -0.000000489 15 1 -0.000002622 -0.000002238 0.000004054 16 1 -0.000003722 0.000002445 0.000001597 17 1 -0.000002157 -0.000001291 0.000001544 18 6 -0.000018660 -0.000002258 0.000022310 19 6 0.000006170 -0.000000758 -0.000006784 20 6 -0.000002444 0.000006606 -0.000005667 21 6 -0.000003781 0.000000007 0.000005054 22 6 0.000006459 -0.000001811 -0.000000106 23 6 0.000005467 0.000003954 -0.000006950 24 1 -0.000001816 -0.000003145 0.000000273 25 1 -0.000000529 -0.000001841 -0.000000541 26 1 0.000000411 0.000001033 -0.000000790 27 1 -0.000000267 0.000003138 0.000001108 28 1 -0.000001536 0.000003627 0.000000784 29 6 0.000006323 -0.000000987 -0.000003124 30 1 0.000000150 0.000001768 0.000000336 31 1 0.000001243 -0.000000547 -0.000000352 32 1 -0.000001898 0.000000265 0.000000863 33 1 0.000002975 -0.000001431 -0.000001845 34 1 -0.000006807 -0.000000765 -0.000004734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986389 RMS 0.000172524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530418 RMS 0.000063702 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 14 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.80D-08 DEPred=-5.07D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.18D-03 DXMaxT set to 6.26D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00091 0.00100 0.00159 0.00249 0.00275 Eigenvalues --- 0.00322 0.00880 0.01361 0.01921 0.01996 Eigenvalues --- 0.02088 0.02132 0.02144 0.02166 0.02236 Eigenvalues --- 0.02304 0.02495 0.02678 0.02935 0.03092 Eigenvalues --- 0.03217 0.03826 0.04427 0.04792 0.05262 Eigenvalues --- 0.05373 0.05444 0.05471 0.05685 0.05713 Eigenvalues --- 0.07141 0.07149 0.08855 0.10363 0.11994 Eigenvalues --- 0.12531 0.13465 0.13684 0.14550 0.14856 Eigenvalues --- 0.15232 0.15843 0.15956 0.15995 0.16002 Eigenvalues --- 0.16004 0.16011 0.16046 0.16078 0.16139 Eigenvalues --- 0.16226 0.16479 0.16643 0.16915 0.17242 Eigenvalues --- 0.17537 0.18809 0.19243 0.19765 0.19840 Eigenvalues --- 0.20082 0.21239 0.22002 0.22019 0.23482 Eigenvalues --- 0.27796 0.31304 0.33230 0.33724 0.33861 Eigenvalues --- 0.33882 0.33985 0.34026 0.34053 0.34096 Eigenvalues --- 0.34129 0.34146 0.34216 0.34305 0.34471 Eigenvalues --- 0.34517 0.34803 0.34948 0.35118 0.35126 Eigenvalues --- 0.35129 0.35154 0.35503 0.41301 0.41393 Eigenvalues --- 0.44443 0.45560 0.46151 0.46344 0.59374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.51663958D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17929 -0.18413 0.00484 Iteration 1 RMS(Cart)= 0.00024107 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52642 0.00000 0.00001 0.00000 0.00001 2.52643 R2 2.83971 0.00000 0.00000 0.00000 -0.00001 2.83970 R3 2.06342 0.00000 0.00000 0.00001 0.00001 2.06343 R4 2.88159 -0.00001 -0.00003 -0.00002 -0.00005 2.88154 R5 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R6 2.08441 0.00000 0.00000 0.00001 0.00001 2.08443 R7 2.92225 0.00000 0.00001 -0.00002 -0.00001 2.92224 R8 3.62137 0.00000 0.00000 0.00001 0.00001 3.62138 R9 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R10 2.07122 0.00000 0.00000 0.00000 0.00000 2.07122 R11 2.07179 0.00000 -0.00001 0.00000 -0.00001 2.07179 R12 3.57959 0.00000 0.00000 0.00000 0.00000 3.57959 R13 3.58330 0.00000 0.00000 -0.00001 -0.00001 3.58329 R14 3.58163 0.00000 0.00000 -0.00001 -0.00001 3.58162 R15 2.07187 0.00000 0.00000 0.00001 0.00001 2.07188 R16 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R17 2.07126 0.00000 0.00000 0.00000 -0.00001 2.07126 R18 2.07183 0.00000 0.00000 0.00000 0.00000 2.07182 R19 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R20 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R21 2.66178 0.00001 0.00001 0.00002 0.00002 2.66181 R22 2.65800 -0.00001 -0.00001 -0.00002 -0.00003 2.65797 R23 2.63636 0.00000 0.00000 -0.00001 -0.00001 2.63635 R24 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R25 2.63915 0.00000 0.00001 0.00001 0.00001 2.63916 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63635 0.00000 0.00000 -0.00001 -0.00001 2.63634 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05522 0.00000 0.00000 0.00000 0.00001 2.05523 R32 2.07643 0.00000 0.00000 0.00000 -0.00001 2.07642 R33 2.07645 0.00000 0.00000 0.00000 0.00000 2.07646 R34 2.07049 0.00000 0.00000 0.00000 0.00001 2.07050 A1 2.18095 0.00000 0.00001 0.00000 0.00001 2.18096 A2 2.08184 0.00000 0.00000 0.00001 0.00001 2.08185 A3 2.02038 0.00000 -0.00001 -0.00001 -0.00001 2.02036 A4 2.19022 0.00000 -0.00001 0.00003 0.00002 2.19025 A5 2.03731 -0.00001 -0.00002 -0.00006 -0.00008 2.03723 A6 2.05558 0.00001 0.00003 0.00002 0.00005 2.05563 A7 1.88498 0.00000 -0.00002 0.00004 0.00002 1.88500 A8 1.96276 -0.00006 0.00001 0.00001 0.00002 1.96277 A9 1.95528 0.00006 0.00000 -0.00004 -0.00005 1.95523 A10 1.87285 -0.00018 -0.00001 0.00003 0.00002 1.87287 A11 1.82875 0.00018 -0.00001 -0.00004 -0.00005 1.82870 A12 1.95095 0.00000 0.00004 0.00001 0.00004 1.95099 A13 1.94615 0.00000 -0.00002 0.00001 -0.00001 1.94614 A14 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A15 1.93913 0.00000 0.00001 -0.00002 -0.00001 1.93912 A16 1.87812 0.00000 -0.00001 0.00000 -0.00001 1.87811 A17 1.87000 0.00000 0.00001 0.00001 0.00002 1.87002 A18 1.88550 0.00000 0.00000 0.00000 0.00001 1.88551 A19 1.92338 0.00000 0.00000 -0.00002 -0.00003 1.92335 A20 1.90902 0.00000 -0.00001 -0.00002 -0.00003 1.90899 A21 1.89928 0.00000 0.00001 0.00002 0.00003 1.89931 A22 1.91155 0.00000 0.00002 0.00002 0.00004 1.91158 A23 1.91991 0.00000 0.00000 -0.00001 -0.00001 1.91990 A24 1.90046 0.00000 -0.00001 0.00001 0.00000 1.90046 A25 1.94602 0.00000 -0.00001 -0.00002 -0.00002 1.94599 A26 1.92983 0.00000 0.00000 0.00003 0.00003 1.92986 A27 1.95686 0.00000 0.00001 0.00000 0.00001 1.95686 A28 1.87510 0.00000 -0.00001 -0.00002 -0.00003 1.87507 A29 1.88033 0.00000 -0.00001 -0.00001 -0.00002 1.88031 A30 1.87203 0.00000 0.00001 0.00002 0.00004 1.87207 A31 1.93366 0.00000 -0.00002 -0.00001 -0.00003 1.93363 A32 1.94727 0.00000 0.00001 0.00000 0.00000 1.94727 A33 1.94950 0.00000 0.00000 0.00000 0.00000 1.94951 A34 1.87556 0.00000 -0.00001 0.00000 0.00000 1.87555 A35 1.87968 0.00000 0.00001 0.00001 0.00003 1.87971 A36 1.87477 0.00000 0.00001 0.00000 0.00000 1.87478 A37 2.10309 -0.00002 -0.00004 -0.00007 -0.00010 2.10298 A38 2.13395 0.00001 0.00004 0.00007 0.00010 2.13405 A39 2.04614 0.00000 0.00000 0.00000 0.00000 2.04614 A40 2.12260 0.00000 0.00000 0.00000 0.00000 2.12259 A41 2.09178 0.00000 0.00000 0.00000 0.00000 2.09177 A42 2.06881 0.00000 0.00000 0.00000 0.00000 2.06882 A43 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A44 2.09380 0.00000 0.00000 0.00001 0.00001 2.09381 A45 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09563 A46 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A47 2.09747 0.00000 0.00000 0.00000 -0.00001 2.09746 A48 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A49 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A50 2.09565 0.00000 0.00000 0.00000 0.00001 2.09566 A51 2.09251 0.00000 0.00000 -0.00001 -0.00001 2.09250 A52 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A53 2.09056 0.00000 0.00000 -0.00001 -0.00001 2.09055 A54 2.07131 0.00000 0.00000 0.00001 0.00001 2.07131 A55 1.94379 0.00000 0.00000 0.00001 0.00001 1.94380 A56 1.94414 0.00000 -0.00001 -0.00001 -0.00002 1.94413 A57 1.94541 0.00000 0.00000 0.00000 0.00000 1.94542 A58 1.85849 0.00000 0.00001 0.00000 0.00001 1.85850 A59 1.88431 0.00000 0.00001 0.00000 0.00001 1.88432 A60 1.88400 0.00000 -0.00001 -0.00001 -0.00001 1.88399 D1 3.13288 0.00013 0.00002 -0.00004 -0.00003 3.13286 D2 0.00445 -0.00013 -0.00006 0.00006 0.00000 0.00444 D3 -0.01463 0.00013 0.00005 -0.00005 0.00000 -0.01462 D4 3.14012 -0.00013 -0.00003 0.00005 0.00003 3.14015 D5 2.10195 0.00000 0.00001 -0.00007 -0.00006 2.10189 D6 -2.10920 0.00000 0.00002 -0.00007 -0.00005 -2.10925 D7 -0.00370 0.00000 0.00000 -0.00008 -0.00008 -0.00377 D8 -1.03391 0.00000 -0.00002 -0.00007 -0.00009 -1.03400 D9 1.03813 0.00000 -0.00001 -0.00007 -0.00008 1.03805 D10 -3.13956 0.00000 -0.00003 -0.00008 -0.00010 -3.13966 D11 1.13446 -0.00053 0.00000 0.00000 0.00000 1.13446 D12 -0.92877 -0.00028 0.00002 -0.00007 -0.00005 -0.92882 D13 3.13963 -0.00028 -0.00003 -0.00005 -0.00008 3.13955 D14 -2.02041 -0.00026 0.00008 -0.00010 -0.00002 -2.02043 D15 2.19954 0.00000 0.00010 -0.00017 -0.00007 2.19947 D16 -0.01524 0.00000 0.00005 -0.00015 -0.00010 -0.01535 D17 1.01532 -0.00006 -0.00001 0.00003 0.00001 1.01533 D18 3.11220 -0.00006 -0.00004 0.00003 0.00000 3.11220 D19 -1.06948 -0.00006 -0.00002 0.00003 0.00000 -1.06948 D20 -1.05505 0.00009 0.00002 -0.00005 -0.00003 -1.05509 D21 1.04183 0.00009 -0.00001 -0.00004 -0.00005 1.04178 D22 -3.13986 0.00009 0.00001 -0.00005 -0.00005 -3.13990 D23 -3.05078 -0.00003 0.00001 -0.00002 0.00000 -3.05078 D24 -0.95389 -0.00003 -0.00001 -0.00001 -0.00002 -0.95391 D25 1.14761 -0.00003 0.00000 -0.00002 -0.00002 1.14759 D26 1.13408 -0.00006 -0.00006 -0.00001 -0.00007 1.13401 D27 -0.96832 -0.00006 -0.00007 -0.00001 -0.00008 -0.96840 D28 -3.04256 -0.00006 -0.00006 -0.00002 -0.00008 -3.04263 D29 -3.10982 0.00008 -0.00009 -0.00001 -0.00010 -3.10992 D30 1.07097 0.00008 -0.00010 -0.00001 -0.00011 1.07086 D31 -1.00327 0.00008 -0.00009 -0.00002 -0.00011 -1.00338 D32 -1.08705 -0.00003 -0.00009 0.00000 -0.00009 -1.08714 D33 3.09374 -0.00003 -0.00010 0.00000 -0.00010 3.09364 D34 1.01950 -0.00003 -0.00009 0.00000 -0.00009 1.01940 D35 -3.12699 0.00000 0.00002 -0.00006 -0.00004 -3.12704 D36 -1.04206 0.00000 0.00000 -0.00008 -0.00008 -1.04213 D37 1.04615 0.00000 0.00003 -0.00003 0.00000 1.04614 D38 -1.02612 0.00000 0.00002 -0.00009 -0.00007 -1.02619 D39 1.05882 0.00000 0.00000 -0.00010 -0.00010 1.05872 D40 -3.13616 0.00000 0.00003 -0.00006 -0.00003 -3.13619 D41 1.06206 0.00000 0.00001 -0.00007 -0.00006 1.06200 D42 -3.13619 0.00000 0.00000 -0.00009 -0.00009 -3.13628 D43 -1.04799 0.00000 0.00002 -0.00004 -0.00002 -1.04801 D44 3.13451 0.00000 0.00007 -0.00012 -0.00005 3.13446 D45 -1.05977 0.00000 0.00005 -0.00013 -0.00008 -1.05985 D46 1.03891 0.00000 0.00007 -0.00013 -0.00007 1.03884 D47 1.02491 0.00000 0.00007 -0.00010 -0.00002 1.02488 D48 3.11381 0.00000 0.00005 -0.00010 -0.00005 3.11376 D49 -1.07069 0.00000 0.00007 -0.00011 -0.00004 -1.07073 D50 -1.07517 0.00000 0.00007 -0.00011 -0.00003 -1.07520 D51 1.01373 0.00000 0.00005 -0.00011 -0.00006 1.01367 D52 3.11242 0.00000 0.00007 -0.00012 -0.00005 3.11237 D53 1.13119 0.00000 -0.00014 -0.00019 -0.00033 1.13086 D54 -2.00549 0.00000 -0.00011 -0.00021 -0.00032 -2.00581 D55 -3.04331 0.00000 -0.00014 -0.00021 -0.00035 -3.04366 D56 0.10320 0.00000 -0.00012 -0.00023 -0.00034 0.10286 D57 -0.94840 0.00000 -0.00013 -0.00018 -0.00032 -0.94872 D58 2.19811 0.00000 -0.00010 -0.00020 -0.00030 2.19780 D59 -3.13605 0.00000 0.00001 -0.00002 -0.00001 -3.13606 D60 0.00732 0.00000 0.00001 0.00002 0.00003 0.00735 D61 0.00087 0.00000 -0.00002 0.00000 -0.00002 0.00085 D62 -3.13894 0.00000 -0.00002 0.00003 0.00002 -3.13893 D63 3.13712 0.00000 0.00002 -0.00007 -0.00005 3.13707 D64 -0.00579 0.00000 -0.00004 0.00006 0.00002 -0.00577 D65 0.00029 0.00000 0.00005 -0.00008 -0.00003 0.00025 D66 3.14056 0.00000 -0.00001 0.00005 0.00003 3.14059 D67 -0.00126 0.00000 -0.00002 0.00008 0.00006 -0.00120 D68 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D69 3.13857 0.00000 -0.00002 0.00004 0.00003 3.13860 D70 -0.00150 0.00000 0.00000 -0.00003 -0.00003 -0.00153 D71 0.00048 0.00000 0.00002 -0.00007 -0.00005 0.00043 D72 -3.14045 0.00000 0.00001 -0.00006 -0.00005 -3.14051 D73 3.14055 0.00000 0.00001 0.00001 0.00001 3.14056 D74 -0.00039 0.00000 -0.00001 0.00002 0.00001 -0.00038 D75 0.00065 0.00000 0.00001 -0.00001 0.00000 0.00065 D76 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D77 3.14158 0.00000 0.00002 -0.00002 0.00000 3.14158 D78 0.00024 0.00000 0.00001 -0.00001 0.00000 0.00024 D79 -0.00105 0.00000 -0.00004 0.00009 0.00004 -0.00100 D80 -3.14133 0.00000 0.00002 -0.00004 -0.00002 -3.14136 D81 3.14030 0.00000 -0.00004 0.00008 0.00004 3.14034 D82 0.00001 0.00000 0.00002 -0.00005 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-4.942320D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5027 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5249 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0929 -DE/DX = 0.0 ! ! R6 R(3,4) 1.103 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5464 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9163 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(5,7) 1.096 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8942 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8962 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8953 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0964 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.9592 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.2809 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7591 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.4906 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.7292 -DE/DX = 0.0 ! ! A6 A(3,2,34) 117.7761 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0015 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.4577 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 112.0291 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 107.3064 -DE/DX = -0.0002 ! ! A11 A(4,3,9) 104.7797 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 111.7814 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.5062 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.2555 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.104 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6082 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1429 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0314 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2015 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.3789 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.821 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5236 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.0028 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8885 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.4985 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.5708 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1197 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4353 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7347 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2596 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7905 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5704 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.6983 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6977 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4166 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4981 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2662 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2352 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6158 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8499 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5342 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9626 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9659 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0715 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6078 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.176 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2161 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0362 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0719 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8919 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5424 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7804 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6771 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.371 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3913 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.464 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4834 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9631 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9454 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.5009 -DE/DX = 0.0001 ! ! D2 D(29,1,2,34) 0.2548 -DE/DX = -0.0001 ! ! D3 D(33,1,2,3) -0.8381 -DE/DX = 0.0001 ! ! D4 D(33,1,2,34) 179.9158 -DE/DX = -0.0001 ! ! D5 D(2,1,29,30) 120.4329 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.848 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.2118 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.2388 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.4803 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.8835 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 65.0 -DE/DX = -0.0005 ! ! D12 D(1,2,3,5) -53.2148 -DE/DX = -0.0003 ! ! D13 D(1,2,3,9) 179.8876 -DE/DX = -0.0003 ! ! D14 D(34,2,3,4) -115.761 -DE/DX = -0.0003 ! ! D15 D(34,2,3,5) 126.0242 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -0.8734 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.1735 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 178.3161 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -61.2768 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -60.4502 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 59.6924 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) -179.9004 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -174.7966 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.654 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.7532 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 64.9778 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -55.4807 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -174.3257 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -178.1796 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 61.3619 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -57.4831 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -62.2836 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 177.258 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 58.413 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -179.1635 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.7054 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.9397 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.7921 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.666 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.6889 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.8515 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.6904 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.0453 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.5943 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -60.7206 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 59.5252 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.7229 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.4079 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.3462 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.6025 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.0825 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.3284 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 64.8126 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -114.9059 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -174.3687 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.9128 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.3394 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.9421 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.6825 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.4196 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0497 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8482 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.7436 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.3319 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0165 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.941 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0723 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9851 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8268 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0859 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0276 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9347 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9402 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0221 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0373 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9486 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9995 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0136 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0599 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9852 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.926 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00737558 RMS(Int)= 0.00511871 Iteration 2 RMS(Cart)= 0.00013416 RMS(Int)= 0.00511854 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00511854 Iteration 1 RMS(Cart)= 0.00451809 RMS(Int)= 0.00309942 Iteration 2 RMS(Cart)= 0.00275559 RMS(Int)= 0.00344982 Iteration 3 RMS(Cart)= 0.00167602 RMS(Int)= 0.00393975 Iteration 4 RMS(Cart)= 0.00101769 RMS(Int)= 0.00430488 Iteration 5 RMS(Cart)= 0.00061731 RMS(Int)= 0.00454478 Iteration 6 RMS(Cart)= 0.00037421 RMS(Int)= 0.00469583 Iteration 7 RMS(Cart)= 0.00022676 RMS(Int)= 0.00478920 Iteration 8 RMS(Cart)= 0.00013738 RMS(Int)= 0.00484640 Iteration 9 RMS(Cart)= 0.00008322 RMS(Int)= 0.00488127 Iteration 10 RMS(Cart)= 0.00005040 RMS(Int)= 0.00490247 Iteration 11 RMS(Cart)= 0.00003053 RMS(Int)= 0.00491534 Iteration 12 RMS(Cart)= 0.00001849 RMS(Int)= 0.00492314 Iteration 13 RMS(Cart)= 0.00001120 RMS(Int)= 0.00492787 Iteration 14 RMS(Cart)= 0.00000678 RMS(Int)= 0.00493074 Iteration 15 RMS(Cart)= 0.00000411 RMS(Int)= 0.00493247 Iteration 16 RMS(Cart)= 0.00000249 RMS(Int)= 0.00493353 Iteration 17 RMS(Cart)= 0.00000151 RMS(Int)= 0.00493416 Iteration 18 RMS(Cart)= 0.00000091 RMS(Int)= 0.00493455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135967 -0.506324 0.134175 2 6 0 0.134052 0.394345 1.084656 3 6 0 1.240933 0.276052 2.126771 4 1 0 2.208648 0.390623 1.609826 5 6 0 1.226210 -1.078303 2.872971 6 1 0 1.334634 -1.920431 2.179492 7 1 0 2.043938 -1.140223 3.600160 8 1 0 0.281909 -1.222281 3.411069 9 14 0 1.220725 1.758948 3.340454 10 6 0 -0.368263 1.738775 4.371403 11 1 0 -0.408712 2.587837 5.063888 12 1 0 -1.249653 1.802094 3.722139 13 1 0 -0.465054 0.820903 4.962582 14 6 0 1.318055 3.377664 2.357682 15 1 0 1.300770 4.243068 3.030577 16 1 0 2.241284 3.436993 1.768998 17 1 0 0.477561 3.480169 1.661166 18 6 0 2.732608 1.639447 4.477177 19 6 0 4.033857 1.754166 3.950243 20 6 0 5.163170 1.663320 4.764304 21 6 0 5.018109 1.455124 6.137641 22 6 0 3.740587 1.338782 6.685994 23 6 0 2.615516 1.429742 5.863057 24 1 0 1.630203 1.336112 6.313863 25 1 0 3.618867 1.177431 7.754363 26 1 0 5.895680 1.384802 6.775350 27 1 0 6.155262 1.756041 4.329110 28 1 0 4.173823 1.919569 2.883129 29 6 0 -1.253865 -0.396007 -0.863961 30 1 0 -0.871973 -0.394274 -1.894306 31 1 0 -1.943943 -1.247846 -0.788627 32 1 0 -1.833533 0.522091 -0.716840 33 1 0 0.489603 -1.397309 0.049449 34 1 0 -0.531168 1.259531 1.143460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336985 0.000000 3 C 2.545271 1.524855 0.000000 4 H 2.911920 2.140038 1.103101 0.000000 5 C 3.111862 2.561166 1.546385 2.172203 0.000000 6 H 2.888891 2.828118 2.199112 2.535625 1.096288 7 H 4.143291 3.511456 2.195798 2.516357 1.096046 8 H 3.380125 2.836818 2.194117 3.091644 1.096350 9 Si 4.153588 2.851600 1.916355 2.417308 2.875511 10 C 4.800888 3.586435 3.125291 4.010522 3.567012 11 H 5.826688 4.576056 4.085626 4.858896 4.573147 12 H 4.409374 3.294346 3.328217 4.291150 3.892002 13 H 5.018301 3.947048 3.353965 4.309849 3.291479 14 C 4.705690 3.452918 3.111152 3.205441 4.486602 15 H 5.745440 4.467719 4.069112 4.205248 5.324227 16 H 4.886074 3.763835 3.334705 3.050700 4.757839 17 H 4.312800 3.157953 3.326544 3.541834 4.775836 18 C 5.629806 4.451064 3.099734 3.171088 3.496981 19 C 6.087661 5.026845 3.648327 3.266219 4.131135 20 C 7.363851 6.359413 4.925955 4.505518 5.156868 21 C 8.151894 7.107174 5.634213 5.433907 5.608460 22 C 7.833161 6.728598 5.306993 5.386402 5.167546 23 C 6.643726 5.482958 4.144914 4.397191 4.142593 24 H 6.685990 5.519963 4.336703 4.832857 4.222836 25 H 8.660316 7.565855 6.175504 6.353198 5.885672 26 H 9.168551 8.158515 6.671228 6.423803 6.565013 27 H 7.892739 6.973927 5.584917 4.983436 5.869361 28 H 5.658268 4.677666 3.446023 2.796585 4.204255 29 C 1.502711 2.519539 3.952234 4.327517 4.536624 30 H 2.160786 3.241638 4.591597 4.731303 5.253303 31 H 2.161064 3.244078 4.578782 5.067659 4.846227 32 H 2.159536 2.670786 4.195116 4.665821 4.980967 33 H 1.091957 2.099546 2.771263 2.930289 2.935410 34 H 2.071976 1.092942 2.252659 2.911887 3.397801 6 7 8 9 10 6 H 0.000000 7 H 1.769218 0.000000 8 H 1.764207 1.774046 0.000000 9 Si 3.859875 3.024950 3.126353 0.000000 10 C 4.592834 3.834340 3.180066 1.894239 0.000000 11 H 5.628808 4.696427 4.210198 2.512438 1.096393 12 H 4.787013 4.418128 3.404305 2.500063 1.096541 13 H 4.301090 3.463705 2.672030 2.520531 1.096062 14 C 5.301116 4.741515 4.831430 1.896195 3.095916 15 H 6.222075 5.464115 5.572512 2.504653 3.294687 16 H 5.449084 4.933863 5.314544 2.515323 4.057855 17 H 5.492697 5.249882 5.021302 2.516924 3.330653 18 C 4.461661 2.994994 3.915610 1.895313 3.104264 19 C 4.891219 3.529847 4.819446 2.878467 4.422247 20 C 5.846555 4.352550 5.829636 4.192775 5.545883 21 C 6.374112 4.692582 6.085580 4.726171 5.675655 22 C 6.059673 4.306560 5.408015 4.209379 4.732861 23 C 5.141300 3.471618 4.300139 2.901266 3.350145 24 H 5.271190 3.696971 4.097497 3.031109 2.815875 25 H 6.774486 5.010921 5.979809 5.056861 5.258968 26 H 7.269774 5.594060 7.044835 5.813235 6.718723 27 H 6.432399 5.081604 6.649021 5.032604 6.523684 28 H 4.827183 3.796429 5.029606 2.992614 4.783115 29 C 4.276308 5.599798 4.617056 5.333341 5.722815 30 H 4.877920 6.264833 5.492179 6.034771 6.637976 31 H 4.473385 5.930955 4.753158 6.008764 6.166732 32 H 4.938820 6.036105 4.955559 5.226849 5.433006 33 H 2.350494 3.884533 3.372575 4.618140 5.408349 34 H 3.829718 4.292478 3.458689 2.854002 3.267388 11 12 13 14 15 11 H 0.000000 12 H 1.767729 0.000000 13 H 1.770733 1.765511 0.000000 14 C 3.305920 3.307157 4.062267 0.000000 15 H 3.129932 3.597397 4.308363 1.096364 0.000000 16 H 4.312754 4.321377 4.936312 1.096549 1.768024 17 H 3.627707 3.169671 4.342761 1.096391 1.770587 18 C 3.333402 4.056469 3.336267 3.084578 3.304793 19 C 4.655280 5.288649 4.704892 3.542255 3.809224 20 C 5.656001 6.498436 5.694374 4.849300 4.957726 21 C 5.646802 6.726060 5.643411 5.628024 5.589731 22 C 4.626883 5.822507 4.574469 5.362833 5.267794 23 C 3.335537 4.434152 3.266719 4.214909 4.203130 24 H 2.699338 3.902274 2.545879 4.462817 4.397600 25 H 5.044730 6.352285 4.959796 6.265695 6.089817 26 H 6.642421 7.781518 6.638001 6.666479 6.580746 27 H 6.657141 7.429892 6.715978 5.469438 5.606923 28 H 5.118781 5.489247 5.200998 3.249238 3.697950 29 C 6.690067 5.085664 6.004306 5.588769 6.573781 30 H 7.584462 6.042444 6.975611 6.091234 7.104944 31 H 7.163891 5.489188 6.288341 6.475742 7.434018 32 H 6.301924 4.656593 5.849603 5.247808 6.141064 33 H 6.467840 5.172026 5.474551 5.367926 6.431094 34 H 4.141153 2.731334 3.844796 3.062751 3.977273 16 17 18 19 20 16 H 0.000000 17 H 1.767544 0.000000 18 C 3.287371 4.050113 0.000000 19 C 3.286800 4.567953 1.408569 0.000000 20 C 4.544798 5.906381 2.447579 1.395098 0.000000 21 C 5.542888 6.690009 2.831012 2.417208 1.396583 22 C 5.552229 6.362529 2.446485 2.782604 2.412874 23 C 4.574978 5.141108 1.406538 2.403289 2.784306 24 H 5.044097 5.251014 2.163498 3.396914 3.871700 25 H 6.544307 7.231699 3.426203 3.869906 3.400208 26 H 6.529139 7.739603 3.918095 3.403535 2.158345 27 H 4.969808 6.505907 3.427838 2.154972 1.087307 28 H 2.697883 4.194165 2.167155 1.088890 2.140862 29 C 5.817253 4.939518 6.968701 7.467248 8.780463 30 H 6.147420 5.428990 7.597685 7.927276 9.219204 31 H 6.782720 5.849726 7.611523 8.197746 9.477393 32 H 5.592869 4.443680 7.005423 7.597758 8.960982 33 H 5.421781 5.136883 5.818740 6.140824 7.310235 34 H 3.580381 2.493348 4.680837 5.381648 6.760106 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418366 1.396883 0.000000 24 H 3.394573 2.142944 1.087582 0.000000 25 H 2.156103 1.087320 2.155787 2.460693 0.000000 26 H 1.087083 2.157436 3.404964 4.290646 2.487036 27 H 2.157418 3.399950 3.871597 4.959006 4.301215 28 H 3.394169 3.871277 3.398268 4.310495 4.958596 29 C 9.580541 9.217150 7.972342 7.927120 10.024707 30 H 10.130425 9.894480 8.698637 8.753807 10.758007 31 H 10.185745 9.740353 8.497237 8.360425 10.479003 32 H 9.736502 9.302674 7.994555 7.879776 10.095516 33 H 8.106160 7.880280 6.805128 6.929317 8.705590 34 H 7.468238 6.998132 5.674961 5.604503 7.805996 26 27 28 29 30 26 H 0.000000 27 H 2.487829 0.000000 28 H 4.289540 2.458394 0.000000 29 C 10.613498 9.300239 6.990162 0.000000 30 H 11.141327 9.629994 7.323784 1.098842 0.000000 31 H 11.207331 10.040502 7.806495 1.098869 1.760747 32 H 10.798978 9.529170 7.141502 1.095702 1.775035 33 H 9.066618 7.769093 5.710070 2.208304 2.576461 34 H 8.546242 7.423155 5.059549 2.700525 3.475520 31 32 33 34 31 H 0.000000 32 H 1.774830 0.000000 33 H 2.578150 3.109382 0.000000 34 H 3.466386 2.387612 3.049202 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067101 0.2918611 0.2824779 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.9558424627 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005690 -0.000558 -0.003459 Rot= 1.000000 -0.000109 0.000206 -0.000164 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936770159 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693050 0.000371152 -0.000744651 2 6 -0.002421059 -0.003312443 0.002328753 3 6 -0.000461670 0.005317315 0.000617513 4 1 0.000484020 -0.003916743 -0.000235512 5 6 0.001307290 0.000441365 -0.001899007 6 1 0.000087990 -0.000223102 0.000135448 7 1 0.000009867 0.000020164 -0.000101081 8 1 0.000020196 0.000398377 -0.000232278 9 14 -0.000830834 -0.000232041 0.001029575 10 6 0.000042679 0.000282744 0.000169377 11 1 -0.000100723 -0.000013004 0.000062969 12 1 0.000017984 -0.000008892 -0.000007316 13 1 0.000029193 -0.000016870 -0.000014606 14 6 0.000028255 -0.000081149 -0.000128693 15 1 0.000018549 -0.000056618 0.000027574 16 1 0.000013528 0.000062026 -0.000023597 17 1 0.000040948 0.000042487 0.000037842 18 6 0.000018039 0.000057161 -0.000010348 19 6 -0.000000224 -0.000012778 0.000044628 20 6 0.000014179 -0.000004145 -0.000010135 21 6 0.000002397 0.000003680 -0.000006491 22 6 -0.000001843 -0.000006072 -0.000005925 23 6 0.000007124 -0.000015164 0.000009929 24 1 -0.000000884 0.000006641 0.000006852 25 1 0.000000307 -0.000001400 0.000000277 26 1 0.000000247 0.000003515 -0.000001875 27 1 0.000000569 0.000003050 0.000002018 28 1 0.000021236 0.000016028 -0.000009444 29 6 0.000126842 0.000098235 -0.000134158 30 1 -0.000056693 0.000003809 0.000004776 31 1 0.000058127 0.000014779 0.000032591 32 1 -0.000001152 -0.000012594 -0.000015842 33 1 -0.000006223 0.000138380 -0.000103845 34 1 0.000838688 0.000632106 -0.000825319 ------------------------------------------------------------------- Cartesian Forces: Max 0.005317315 RMS 0.000872119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129686 RMS 0.000376574 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00091 0.00100 0.00159 0.00249 0.00275 Eigenvalues --- 0.00322 0.00882 0.01361 0.01921 0.01996 Eigenvalues --- 0.02088 0.02132 0.02144 0.02166 0.02236 Eigenvalues --- 0.02304 0.02495 0.02682 0.02936 0.03093 Eigenvalues --- 0.03218 0.03769 0.04441 0.04806 0.05259 Eigenvalues --- 0.05375 0.05444 0.05474 0.05683 0.05713 Eigenvalues --- 0.07141 0.07149 0.08853 0.10370 0.11994 Eigenvalues --- 0.12548 0.13465 0.13683 0.14543 0.14853 Eigenvalues --- 0.15223 0.15848 0.15955 0.15995 0.16002 Eigenvalues --- 0.16004 0.16011 0.16045 0.16078 0.16140 Eigenvalues --- 0.16226 0.16472 0.16642 0.16906 0.17243 Eigenvalues --- 0.17546 0.18804 0.19246 0.19764 0.19841 Eigenvalues --- 0.20082 0.21241 0.22002 0.22019 0.23482 Eigenvalues --- 0.27794 0.31303 0.33230 0.33724 0.33861 Eigenvalues --- 0.33882 0.33985 0.34026 0.34053 0.34096 Eigenvalues --- 0.34129 0.34146 0.34216 0.34305 0.34471 Eigenvalues --- 0.34517 0.34804 0.34948 0.35118 0.35126 Eigenvalues --- 0.35129 0.35154 0.35503 0.41301 0.41393 Eigenvalues --- 0.44443 0.45560 0.46151 0.46344 0.59374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.06522087D-04 EMin= 9.11614145D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03038534 RMS(Int)= 0.00070520 Iteration 2 RMS(Cart)= 0.00112655 RMS(Int)= 0.00009344 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00009343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009343 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52654 0.00010 0.00000 -0.00022 -0.00022 2.52632 R2 2.83971 -0.00001 0.00000 0.00013 0.00013 2.83985 R3 2.06350 -0.00011 0.00000 -0.00052 -0.00052 2.06298 R4 2.88156 0.00003 0.00000 0.00048 0.00048 2.88204 R5 2.06536 -0.00005 0.00000 -0.00006 -0.00006 2.06530 R6 2.08456 0.00013 0.00000 0.00088 0.00088 2.08544 R7 2.92224 -0.00158 0.00000 -0.00048 -0.00048 2.92177 R8 3.62139 0.00076 0.00000 0.00016 0.00016 3.62155 R9 2.07168 0.00009 0.00000 -0.00012 -0.00012 2.07156 R10 2.07123 -0.00006 0.00000 -0.00037 -0.00037 2.07086 R11 2.07180 -0.00018 0.00000 -0.00013 -0.00013 2.07167 R12 3.57959 0.00012 0.00000 -0.00054 -0.00054 3.57905 R13 3.58329 0.00003 0.00000 0.00040 0.00040 3.58369 R14 3.58162 0.00006 0.00000 -0.00037 -0.00037 3.58125 R15 2.07188 0.00004 0.00000 0.00018 0.00018 2.07206 R16 2.07216 -0.00001 0.00000 -0.00001 -0.00001 2.07215 R17 2.07126 0.00000 0.00000 -0.00011 -0.00011 2.07114 R18 2.07183 -0.00003 0.00000 -0.00004 -0.00004 2.07179 R19 2.07218 0.00003 0.00000 0.00005 0.00005 2.07223 R20 2.07188 -0.00005 0.00000 -0.00002 -0.00002 2.07186 R21 2.66181 0.00003 0.00000 0.00031 0.00031 2.66212 R22 2.65797 0.00002 0.00000 -0.00035 -0.00035 2.65762 R23 2.63635 0.00000 0.00000 -0.00009 -0.00009 2.63626 R24 2.05770 0.00001 0.00000 0.00002 0.00002 2.05773 R25 2.63916 -0.00001 0.00000 0.00011 0.00011 2.63927 R26 2.05471 0.00000 0.00000 -0.00001 -0.00001 2.05470 R27 2.63635 0.00000 0.00000 -0.00012 -0.00012 2.63622 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63973 0.00000 0.00000 0.00014 0.00014 2.63987 R30 2.05474 0.00000 0.00000 -0.00003 -0.00003 2.05470 R31 2.05523 0.00000 0.00000 0.00012 0.00012 2.05535 R32 2.07651 -0.00003 0.00000 -0.00011 -0.00011 2.07641 R33 2.07656 -0.00005 0.00000 -0.00007 -0.00007 2.07649 R34 2.07058 -0.00001 0.00000 0.00005 0.00005 2.07063 A1 2.18095 -0.00003 0.00000 -0.00159 -0.00159 2.17936 A2 2.08189 0.00006 0.00000 0.00273 0.00273 2.08462 A3 2.02033 -0.00003 0.00000 -0.00112 -0.00112 2.01921 A4 2.18976 0.00018 0.00000 0.00623 0.00566 2.19542 A5 2.03600 -0.00007 0.00000 -0.00175 -0.00232 2.03368 A6 2.05608 -0.00006 0.00000 -0.00144 -0.00201 2.05407 A7 1.88439 0.00027 0.00000 0.00076 0.00012 1.88451 A8 1.97231 -0.00056 0.00000 -0.00598 -0.00605 1.96626 A9 1.94458 0.00059 0.00000 0.01070 0.01062 1.95520 A10 1.90229 -0.00171 0.00000 -0.03472 -0.03474 1.86754 A11 1.79843 0.00136 0.00000 0.03335 0.03328 1.83171 A12 1.95197 0.00015 0.00000 -0.00207 -0.00195 1.95001 A13 1.94613 0.00048 0.00000 0.00318 0.00318 1.94932 A14 1.94177 -0.00003 0.00000 -0.00096 -0.00096 1.94082 A15 1.93912 -0.00067 0.00000 -0.00063 -0.00063 1.93849 A16 1.87812 -0.00017 0.00000 -0.00268 -0.00268 1.87544 A17 1.87002 0.00012 0.00000 0.00035 0.00035 1.87037 A18 1.88551 0.00028 0.00000 0.00066 0.00066 1.88617 A19 1.92335 0.00028 0.00000 -0.00124 -0.00124 1.92211 A20 1.90899 -0.00014 0.00000 0.00124 0.00124 1.91023 A21 1.89931 -0.00007 0.00000 -0.00033 -0.00033 1.89899 A22 1.91158 -0.00003 0.00000 0.00060 0.00060 1.91218 A23 1.91990 -0.00009 0.00000 0.00106 0.00106 1.92097 A24 1.90046 0.00005 0.00000 -0.00134 -0.00134 1.89912 A25 1.94599 0.00018 0.00000 0.00078 0.00078 1.94677 A26 1.92986 -0.00005 0.00000 -0.00082 -0.00082 1.92904 A27 1.95686 -0.00008 0.00000 -0.00062 -0.00062 1.95625 A28 1.87507 -0.00005 0.00000 0.00005 0.00005 1.87512 A29 1.88031 -0.00004 0.00000 0.00016 0.00016 1.88047 A30 1.87207 0.00003 0.00000 0.00048 0.00048 1.87254 A31 1.93363 -0.00011 0.00000 -0.00164 -0.00164 1.93199 A32 1.94727 0.00009 0.00000 -0.00040 -0.00040 1.94687 A33 1.94950 0.00007 0.00000 0.00257 0.00257 1.95208 A34 1.87555 -0.00001 0.00000 -0.00022 -0.00023 1.87533 A35 1.87971 0.00001 0.00000 -0.00065 -0.00065 1.87906 A36 1.87478 -0.00005 0.00000 0.00029 0.00029 1.87507 A37 2.10298 0.00005 0.00000 -0.00132 -0.00132 2.10166 A38 2.13405 -0.00002 0.00000 0.00123 0.00123 2.13528 A39 2.04614 -0.00003 0.00000 0.00010 0.00010 2.04624 A40 2.12259 0.00002 0.00000 -0.00007 -0.00007 2.12252 A41 2.09178 0.00001 0.00000 -0.00004 -0.00004 2.09174 A42 2.06881 -0.00003 0.00000 0.00011 0.00011 2.06893 A43 2.09374 0.00000 0.00000 -0.00004 -0.00004 2.09370 A44 2.09381 0.00001 0.00000 0.00019 0.00019 2.09400 A45 2.09563 0.00000 0.00000 -0.00015 -0.00015 2.09549 A46 2.08755 0.00000 0.00000 0.00002 0.00002 2.08757 A47 2.09746 0.00000 0.00000 -0.00009 -0.00009 2.09738 A48 2.09817 0.00000 0.00000 0.00007 0.00007 2.09824 A49 2.09503 0.00001 0.00000 0.00005 0.00005 2.09508 A50 2.09566 0.00000 0.00000 0.00009 0.00009 2.09575 A51 2.09250 0.00000 0.00000 -0.00014 -0.00014 2.09236 A52 2.12132 0.00001 0.00000 -0.00005 -0.00006 2.12126 A53 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09053 A54 2.07131 -0.00001 0.00000 0.00009 0.00008 2.07140 A55 1.94378 0.00009 0.00000 -0.00028 -0.00028 1.94349 A56 1.94414 -0.00009 0.00000 0.00046 0.00046 1.94460 A57 1.94538 0.00002 0.00000 0.00043 0.00043 1.94581 A58 1.85851 0.00000 0.00000 -0.00016 -0.00016 1.85834 A59 1.88435 -0.00004 0.00000 -0.00018 -0.00018 1.88417 A60 1.88400 0.00002 0.00000 -0.00031 -0.00031 1.88369 D1 3.11079 0.00064 0.00000 0.03375 0.03374 -3.13865 D2 0.02650 -0.00048 0.00000 -0.03048 -0.03048 -0.00398 D3 -0.03669 0.00053 0.00000 0.03680 0.03680 0.00011 D4 -3.12098 -0.00059 0.00000 -0.02743 -0.02742 3.13479 D5 2.10190 -0.00004 0.00000 0.00126 0.00126 2.10315 D6 -2.10924 -0.00004 0.00000 0.00117 0.00117 -2.10807 D7 -0.00377 -0.00007 0.00000 0.00139 0.00139 -0.00239 D8 -1.03400 0.00007 0.00000 -0.00171 -0.00171 -1.03571 D9 1.03805 0.00006 0.00000 -0.00180 -0.00180 1.03625 D10 -3.13966 0.00004 0.00000 -0.00158 -0.00158 -3.14124 D11 1.22172 -0.00213 0.00000 0.00000 0.00000 1.22173 D12 -0.88354 0.00018 0.00000 0.04681 0.04681 -0.83673 D13 -3.09866 -0.00006 0.00000 0.04562 0.04563 -3.05304 D14 -1.97777 -0.00100 0.00000 0.06489 0.06489 -1.91288 D15 2.20015 0.00131 0.00000 0.11170 0.11170 2.31186 D16 -0.01497 0.00107 0.00000 0.11051 0.11052 0.09555 D17 1.02549 -0.00057 0.00000 -0.00717 -0.00708 1.01841 D18 3.12236 -0.00048 0.00000 -0.00907 -0.00898 3.11338 D19 -1.05932 -0.00059 0.00000 -0.00931 -0.00922 -1.06854 D20 -1.06955 0.00062 0.00000 0.01965 0.01955 -1.05000 D21 1.02732 0.00072 0.00000 0.01776 0.01765 1.04497 D22 3.12882 0.00060 0.00000 0.01751 0.01741 -3.13695 D23 -3.04649 -0.00011 0.00000 0.00077 0.00078 -3.04571 D24 -0.94962 -0.00001 0.00000 -0.00112 -0.00112 -0.95074 D25 1.15189 -0.00013 0.00000 -0.00136 -0.00136 1.15053 D26 1.14331 -0.00052 0.00000 -0.01798 -0.01808 1.12523 D27 -0.95910 -0.00056 0.00000 -0.01873 -0.01883 -0.97792 D28 -3.03333 -0.00050 0.00000 -0.01764 -0.01774 -3.05107 D29 -3.12349 0.00080 0.00000 0.00584 0.00596 -3.11753 D30 1.05729 0.00075 0.00000 0.00509 0.00521 1.06250 D31 -1.01695 0.00082 0.00000 0.00618 0.00630 -1.01064 D32 -1.08286 -0.00036 0.00000 -0.01692 -0.01694 -1.09980 D33 3.09792 -0.00041 0.00000 -0.01767 -0.01769 3.08023 D34 1.02369 -0.00034 0.00000 -0.01658 -0.01660 1.00709 D35 -3.12704 0.00001 0.00000 -0.00178 -0.00178 -3.12882 D36 -1.04213 0.00004 0.00000 -0.00175 -0.00175 -1.04388 D37 1.04614 0.00000 0.00000 -0.00211 -0.00211 1.04403 D38 -1.02619 -0.00001 0.00000 -0.00065 -0.00065 -1.02683 D39 1.05872 0.00002 0.00000 -0.00061 -0.00062 1.05810 D40 -3.13619 -0.00002 0.00000 -0.00098 -0.00098 -3.13717 D41 1.06200 -0.00002 0.00000 -0.00126 -0.00126 1.06074 D42 -3.13628 0.00001 0.00000 -0.00123 -0.00123 -3.13751 D43 -1.04801 -0.00004 0.00000 -0.00159 -0.00159 -1.04960 D44 3.13446 0.00014 0.00000 0.00334 0.00334 3.13780 D45 -1.05985 0.00011 0.00000 0.00169 0.00169 -1.05816 D46 1.03884 0.00015 0.00000 0.00356 0.00356 1.04241 D47 1.02488 -0.00010 0.00000 0.00373 0.00373 1.02861 D48 3.11376 -0.00013 0.00000 0.00207 0.00207 3.11583 D49 -1.07073 -0.00008 0.00000 0.00394 0.00394 -1.06679 D50 -1.07520 0.00000 0.00000 0.00288 0.00288 -1.07232 D51 1.01367 -0.00003 0.00000 0.00123 0.00123 1.01490 D52 3.11237 0.00001 0.00000 0.00310 0.00310 3.11547 D53 1.13086 -0.00015 0.00000 -0.01455 -0.01455 1.11631 D54 -2.00581 -0.00014 0.00000 -0.01512 -0.01512 -2.02093 D55 -3.04366 0.00009 0.00000 -0.01562 -0.01562 -3.05929 D56 0.10286 0.00011 0.00000 -0.01620 -0.01620 0.08666 D57 -0.94872 0.00003 0.00000 -0.01507 -0.01507 -0.96379 D58 2.19780 0.00005 0.00000 -0.01564 -0.01564 2.18216 D59 -3.13606 0.00002 0.00000 -0.00065 -0.00065 -3.13671 D60 0.00735 0.00001 0.00000 -0.00054 -0.00054 0.00681 D61 0.00085 0.00000 0.00000 -0.00010 -0.00010 0.00075 D62 -3.13893 0.00000 0.00000 0.00001 0.00001 -3.13892 D63 3.13707 -0.00002 0.00000 -0.00069 -0.00069 3.13639 D64 -0.00577 -0.00002 0.00000 0.00171 0.00171 -0.00406 D65 0.00025 0.00000 0.00000 -0.00124 -0.00124 -0.00098 D66 3.14059 0.00000 0.00000 0.00116 0.00116 -3.14143 D67 -0.00120 0.00000 0.00000 0.00127 0.00127 0.00006 D68 -3.14133 0.00000 0.00000 -0.00038 -0.00038 3.14147 D69 3.13860 0.00000 0.00000 0.00116 0.00116 3.13975 D70 -0.00153 0.00000 0.00000 -0.00049 -0.00049 -0.00202 D71 0.00043 0.00000 0.00000 -0.00110 -0.00110 -0.00066 D72 -3.14051 0.00000 0.00000 -0.00138 -0.00138 3.14130 D73 3.14056 0.00000 0.00000 0.00055 0.00055 3.14111 D74 -0.00038 0.00000 0.00000 0.00027 0.00027 -0.00011 D75 0.00065 0.00000 0.00000 -0.00022 -0.00022 0.00043 D76 -3.14070 0.00000 0.00000 -0.00036 -0.00036 -3.14105 D77 3.14158 0.00000 0.00000 0.00007 0.00007 -3.14153 D78 0.00024 0.00000 0.00000 -0.00007 -0.00007 0.00017 D79 -0.00100 0.00000 0.00000 0.00141 0.00141 0.00041 D80 -3.14136 0.00000 0.00000 -0.00096 -0.00096 3.14087 D81 3.14034 0.00000 0.00000 0.00155 0.00155 -3.14129 D82 -0.00001 0.00000 0.00000 -0.00082 -0.00082 -0.00083 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.122034 0.001800 NO RMS Displacement 0.030381 0.001200 NO Predicted change in Energy=-2.648234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162524 -0.529018 0.156950 2 6 0 0.131312 0.393329 1.078988 3 6 0 1.246611 0.295461 2.114599 4 1 0 2.211153 0.383468 1.585668 5 6 0 1.257498 -1.063676 2.851588 6 1 0 1.370512 -1.901814 2.154121 7 1 0 2.084289 -1.119025 3.568697 8 1 0 0.321179 -1.222512 3.399231 9 14 0 1.219404 1.767532 3.341390 10 6 0 -0.372781 1.732353 4.366461 11 1 0 -0.418371 2.573486 5.068392 12 1 0 -1.251572 1.800707 3.714201 13 1 0 -0.468956 0.807532 4.946699 14 6 0 1.316653 3.396495 2.375271 15 1 0 1.298630 4.253784 3.058424 16 1 0 2.241070 3.462530 1.789118 17 1 0 0.477367 3.508470 1.678771 18 6 0 2.728823 1.641493 4.480350 19 6 0 4.030913 1.746969 3.953126 20 6 0 5.159511 1.652129 4.767642 21 6 0 5.012997 1.447625 6.141440 22 6 0 3.734787 1.340300 6.689860 23 6 0 2.610276 1.436782 5.866663 24 1 0 1.624305 1.349249 6.317406 25 1 0 3.611882 1.181554 7.758467 26 1 0 5.890101 1.372930 6.779291 27 1 0 6.152279 1.737295 4.332464 28 1 0 4.171886 1.908262 2.885502 29 6 0 -1.265244 -0.409363 -0.856975 30 1 0 -0.873137 -0.458586 -1.882237 31 1 0 -1.989666 -1.229954 -0.760656 32 1 0 -1.809456 0.535457 -0.748462 33 1 0 0.425914 -1.447338 0.110080 34 1 0 -0.483772 1.296724 1.078882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336869 0.000000 3 C 2.549081 1.525110 0.000000 4 H 2.916883 2.140692 1.103565 0.000000 5 C 3.092474 2.556026 1.546132 2.146215 0.000000 6 H 2.867658 2.821208 2.201121 2.500466 1.096225 7 H 4.127504 3.507133 2.194738 2.491181 1.095852 8 H 3.350715 2.833817 2.193387 3.072489 1.096282 9 Si 4.162274 2.861964 1.916441 2.445764 2.873515 10 C 4.783094 3.585327 3.123775 4.028526 3.573573 11 H 5.814915 4.579364 4.084905 4.882616 4.577302 12 H 4.389496 3.292024 3.326471 4.304612 3.904385 13 H 4.982164 3.935870 3.350549 4.319647 3.297204 14 C 4.745373 3.479136 3.112759 3.240669 4.485922 15 H 5.781757 4.492651 4.069623 4.240407 5.321640 16 H 4.936972 3.791485 3.335448 3.085922 4.752136 17 H 4.361962 3.191175 3.332432 3.574957 4.784205 18 C 5.635849 4.458053 3.099279 3.198405 3.483619 19 C 6.097211 5.029900 3.638598 3.282608 4.099383 20 C 7.371563 6.361881 4.918330 4.519654 5.125677 21 C 8.155198 7.111315 5.632814 5.453239 5.588697 22 C 7.833409 6.735256 5.311847 5.412002 5.162208 23 C 6.644818 5.491437 4.152129 4.426702 4.144028 24 H 6.683701 5.530265 4.349334 4.864820 4.238944 25 H 8.657670 7.573051 6.183277 6.379846 5.887414 26 H 9.170990 8.161907 6.669504 6.441072 6.544074 27 H 7.902394 6.974482 5.573454 4.991013 5.830721 28 H 5.672076 4.678115 3.428215 2.803398 4.162598 29 C 1.502782 2.518459 3.954294 4.322085 4.532746 30 H 2.160605 3.240915 4.586569 4.716806 5.226359 31 H 2.161425 3.243129 4.589931 5.074962 4.860044 32 H 2.159922 2.669523 4.194551 4.651511 4.992373 33 H 1.091682 2.100864 2.780106 2.952336 2.890432 34 H 2.070385 1.092909 2.251546 2.890240 3.427243 6 7 8 9 10 6 H 0.000000 7 H 1.767275 0.000000 8 H 1.764327 1.774256 0.000000 9 Si 3.859604 3.021903 3.122582 0.000000 10 C 4.597901 3.847593 3.185646 1.893954 0.000000 11 H 5.632174 4.706062 4.212200 2.512847 1.096489 12 H 4.797691 4.435535 3.422368 2.499162 1.096535 13 H 4.303800 3.482753 2.672087 2.519757 1.096001 14 C 5.303196 4.733228 4.834738 1.896409 3.096514 15 H 6.222083 5.453871 5.573274 2.503557 3.295784 16 H 5.446769 4.917533 5.313009 2.515228 4.058131 17 H 5.504075 5.250497 5.036524 2.519085 3.331820 18 C 4.450997 2.977750 3.894623 1.895115 3.105024 19 C 4.860840 3.485836 4.784009 2.877364 4.423074 20 C 5.815283 4.309728 5.791853 4.191891 5.547399 21 C 6.354931 4.667336 6.054956 4.725883 5.677872 22 C 6.055908 4.302799 5.389709 4.209742 4.735399 23 C 5.144531 3.476990 4.289525 2.901882 3.352103 24 H 5.288361 3.722816 4.102174 3.032421 2.818032 25 H 6.777875 5.018005 5.967511 5.057458 5.261808 26 H 7.248643 5.567940 7.012418 5.812941 6.721207 27 H 6.391681 5.028961 6.605536 5.031540 6.525151 28 H 4.785321 3.740225 4.989350 2.990784 4.783115 29 C 4.270986 5.595494 4.614460 5.342154 5.715568 30 H 4.838290 6.236603 5.468444 6.051496 6.640542 31 H 4.498679 5.945814 4.758647 6.009146 6.138152 32 H 4.947472 6.044536 4.983314 5.236305 5.446011 33 H 2.297154 3.849679 3.298490 4.626703 5.372628 34 H 3.850345 4.316243 3.518312 2.870786 3.318172 11 12 13 14 15 11 H 0.000000 12 H 1.767836 0.000000 13 H 1.770864 1.765767 0.000000 14 C 3.307650 3.306819 4.062435 0.000000 15 H 3.132326 3.598773 4.308898 1.096343 0.000000 16 H 4.314702 4.320434 4.935947 1.096577 1.767883 17 H 3.628508 3.169963 4.343955 1.096380 1.770144 18 C 3.334551 4.056585 3.337479 3.083118 3.300211 19 C 4.660802 5.288159 4.703037 3.546516 3.814444 20 C 5.661458 6.498754 5.694300 4.851166 4.959479 21 C 5.649668 6.727628 5.647029 5.625397 5.583550 22 C 4.625865 5.824972 4.581911 5.356398 5.254577 23 C 3.331971 4.436148 3.274746 4.207583 4.188331 24 H 2.689110 3.905273 2.560085 4.452673 4.377597 25 H 5.041519 6.355519 4.969826 6.257223 6.072902 26 H 6.645699 7.783396 6.641963 6.663831 6.574631 27 H 6.664401 7.429891 6.714351 5.474197 5.613715 28 H 5.126206 5.487460 5.195918 3.259990 3.713082 29 C 6.687641 5.077425 5.983104 5.621223 6.606719 30 H 7.596808 6.047126 6.957067 6.146803 7.164714 31 H 7.135329 5.454725 6.248024 6.493829 7.447795 32 H 6.318581 4.671986 5.857117 5.264579 6.162672 33 H 6.439309 5.133561 5.410926 5.420999 6.477435 34 H 4.189341 2.790774 3.898658 3.054699 3.979918 16 17 18 19 20 16 H 0.000000 17 H 1.767748 0.000000 18 C 3.285850 4.050124 0.000000 19 C 3.290838 4.572009 1.408733 0.000000 20 C 4.546037 5.908434 2.447630 1.395050 0.000000 21 C 5.539506 6.688381 2.830946 2.417191 1.396642 22 C 5.545478 6.357890 2.446347 2.782586 2.412882 23 C 4.567969 5.136110 1.406350 2.403341 2.784388 24 H 5.035052 5.243533 2.163363 3.397023 3.871846 25 H 6.535679 7.225124 3.425987 3.869871 3.400240 26 H 6.525617 7.737798 3.918026 3.403483 2.158343 27 H 4.974194 6.510282 3.427988 2.155037 1.087300 28 H 2.710325 4.203134 2.167288 1.088902 2.140901 29 C 5.855561 4.981577 6.974641 7.472356 8.784278 30 H 6.209048 5.499288 7.607033 7.935088 9.223277 31 H 6.813214 5.872795 7.614295 8.205436 9.485737 32 H 5.604804 4.467642 7.011402 7.594906 8.957726 33 H 5.497342 5.198411 5.826108 6.161868 7.328473 34 H 3.552452 2.485050 4.691441 5.370882 6.751289 21 22 23 24 25 21 C 0.000000 22 C 1.395029 0.000000 23 C 2.418406 1.396956 0.000000 24 H 3.394684 2.143114 1.087645 0.000000 25 H 2.156083 1.087302 2.155755 2.460740 0.000000 26 H 1.087080 2.157415 3.405028 4.290794 2.487105 27 H 2.157375 3.399881 3.871674 4.959146 4.301158 28 H 3.394228 3.871276 3.398269 4.310526 4.958578 29 C 9.583450 9.220431 7.977168 7.931831 10.027123 30 H 10.132107 9.896959 8.704713 8.760115 10.758653 31 H 10.190468 9.740932 8.496605 8.355359 10.477030 32 H 9.739027 9.312090 8.006640 7.898066 10.108223 33 H 8.111686 7.874838 6.799105 6.912882 8.692484 34 H 7.474405 7.020058 5.702244 5.647024 7.836102 26 27 28 29 30 26 H 0.000000 27 H 2.487662 0.000000 28 H 4.289572 2.458634 0.000000 29 C 10.615464 9.303658 6.995706 0.000000 30 H 11.140821 9.633320 7.333864 1.098787 0.000000 31 H 11.212338 10.051652 7.817135 1.098834 1.760565 32 H 10.800536 9.521000 7.132092 1.095731 1.774897 33 H 9.071363 7.794977 5.744156 2.207397 2.575750 34 H 8.551416 7.403855 5.031203 2.696104 3.464238 31 32 33 34 31 H 0.000000 32 H 1.774627 0.000000 33 H 2.576910 3.108931 0.000000 34 H 3.469254 2.382468 3.048932 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2063940 0.2920106 0.2820070 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8429696968 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004449 0.001628 0.002724 Rot= 1.000000 -0.000130 -0.000159 -0.000209 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937040909 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077197 -0.000326754 0.000020782 2 6 0.000233720 0.000066497 -0.000050656 3 6 -0.000026706 -0.000096713 -0.000092836 4 1 -0.000142864 0.000187188 -0.000049448 5 6 -0.000071879 -0.000015730 0.000032235 6 1 0.000043097 -0.000010645 -0.000034557 7 1 0.000004967 0.000034368 0.000014408 8 1 0.000033878 -0.000070504 0.000006406 9 14 -0.000230072 -0.000045768 0.000024670 10 6 0.000007603 0.000155083 0.000055739 11 1 -0.000000915 -0.000051917 -0.000013285 12 1 0.000016754 -0.000041853 0.000002164 13 1 -0.000018539 -0.000034346 0.000010677 14 6 0.000023214 -0.000012698 -0.000012225 15 1 -0.000001558 0.000028653 0.000004011 16 1 -0.000008423 0.000012530 0.000015603 17 1 -0.000018467 -0.000027659 0.000033684 18 6 0.000168815 0.000074821 -0.000175155 19 6 -0.000051779 0.000062322 0.000075393 20 6 0.000015582 -0.000107803 0.000015952 21 6 0.000020149 0.000029492 -0.000033891 22 6 -0.000060974 0.000053882 0.000004964 23 6 -0.000053803 -0.000199485 0.000053151 24 1 0.000027395 0.000045354 0.000011641 25 1 0.000007700 0.000012802 0.000012552 26 1 -0.000004678 0.000013006 0.000006460 27 1 -0.000003835 0.000029431 -0.000011083 28 1 0.000005751 -0.000000333 -0.000001913 29 6 -0.000046582 0.000020303 0.000002601 30 1 0.000013876 0.000002704 -0.000012372 31 1 0.000017234 -0.000007400 0.000011196 32 1 0.000033760 -0.000016074 -0.000028134 33 1 -0.000081287 0.000094164 0.000000226 34 1 0.000226062 0.000143080 0.000101041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326754 RMS 0.000077557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317096 RMS 0.000056211 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-04 DEPred=-2.65D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.0531D+00 6.3395D-01 Trust test= 1.02D+00 RLast= 2.11D-01 DXMaxT set to 6.34D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00100 0.00159 0.00248 0.00275 Eigenvalues --- 0.00323 0.00845 0.01361 0.01921 0.01996 Eigenvalues --- 0.02088 0.02132 0.02143 0.02165 0.02233 Eigenvalues --- 0.02304 0.02495 0.02686 0.02934 0.03095 Eigenvalues --- 0.03215 0.03804 0.04436 0.04811 0.05260 Eigenvalues --- 0.05371 0.05439 0.05486 0.05689 0.05710 Eigenvalues --- 0.07140 0.07147 0.08854 0.10356 0.11994 Eigenvalues --- 0.12533 0.13461 0.13684 0.14554 0.14865 Eigenvalues --- 0.15233 0.15828 0.15955 0.15996 0.16002 Eigenvalues --- 0.16004 0.16011 0.16046 0.16074 0.16139 Eigenvalues --- 0.16230 0.16544 0.16620 0.16919 0.17256 Eigenvalues --- 0.17539 0.18813 0.19280 0.19765 0.19838 Eigenvalues --- 0.20092 0.21241 0.22002 0.22019 0.23482 Eigenvalues --- 0.27840 0.31342 0.33239 0.33731 0.33861 Eigenvalues --- 0.33882 0.33984 0.34028 0.34055 0.34096 Eigenvalues --- 0.34131 0.34147 0.34222 0.34304 0.34470 Eigenvalues --- 0.34515 0.34803 0.34948 0.35119 0.35126 Eigenvalues --- 0.35129 0.35154 0.35502 0.41302 0.41393 Eigenvalues --- 0.44446 0.45560 0.46151 0.46344 0.59375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.54822985D-06 EMin= 9.11869343D-04 Quartic linear search produced a step of 0.07364. Iteration 1 RMS(Cart)= 0.00577670 RMS(Int)= 0.00002330 Iteration 2 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000805 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52632 0.00019 -0.00002 0.00021 0.00019 2.52651 R2 2.83985 0.00001 0.00001 0.00001 0.00002 2.83986 R3 2.06298 -0.00012 -0.00004 -0.00035 -0.00038 2.06260 R4 2.88204 -0.00026 0.00004 -0.00067 -0.00064 2.88140 R5 2.06530 -0.00001 0.00000 -0.00003 -0.00003 2.06527 R6 2.08544 -0.00009 0.00006 -0.00031 -0.00024 2.08519 R7 2.92177 0.00007 -0.00004 0.00053 0.00049 2.92226 R8 3.62155 0.00003 0.00001 -0.00010 -0.00009 3.62146 R9 2.07156 0.00003 -0.00001 0.00012 0.00011 2.07168 R10 2.07086 0.00001 -0.00003 0.00005 0.00002 2.07089 R11 2.07167 -0.00001 -0.00001 -0.00004 -0.00005 2.07162 R12 3.57905 0.00002 -0.00004 0.00004 0.00000 3.57906 R13 3.58369 -0.00001 0.00003 0.00005 0.00008 3.58377 R14 3.58125 0.00004 -0.00003 0.00017 0.00014 3.58139 R15 2.07206 -0.00004 0.00001 -0.00015 -0.00014 2.07193 R16 2.07215 -0.00002 0.00000 -0.00003 -0.00003 2.07212 R17 2.07114 0.00003 -0.00001 0.00009 0.00009 2.07123 R18 2.07179 0.00002 0.00000 0.00007 0.00006 2.07185 R19 2.07223 -0.00001 0.00000 -0.00004 -0.00004 2.07219 R20 2.07186 -0.00001 0.00000 0.00000 0.00000 2.07186 R21 2.66212 -0.00006 0.00002 -0.00020 -0.00018 2.66194 R22 2.65762 0.00008 -0.00003 0.00023 0.00021 2.65783 R23 2.63626 0.00001 -0.00001 0.00004 0.00004 2.63630 R24 2.05773 0.00000 0.00000 0.00002 0.00002 2.05775 R25 2.63927 -0.00002 0.00001 -0.00007 -0.00007 2.63920 R26 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R27 2.63622 0.00003 -0.00001 0.00010 0.00009 2.63631 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63987 -0.00003 0.00001 -0.00007 -0.00006 2.63981 R30 2.05470 0.00001 0.00000 0.00002 0.00002 2.05472 R31 2.05535 -0.00002 0.00001 -0.00008 -0.00007 2.05528 R32 2.07641 0.00001 -0.00001 0.00003 0.00003 2.07643 R33 2.07649 0.00000 0.00000 0.00004 0.00003 2.07652 R34 2.07063 -0.00003 0.00000 -0.00010 -0.00010 2.07054 A1 2.17936 0.00003 -0.00012 0.00015 0.00003 2.17939 A2 2.08462 0.00000 0.00020 -0.00006 0.00014 2.08476 A3 2.01921 -0.00003 -0.00008 -0.00009 -0.00017 2.01904 A4 2.19542 0.00012 0.00042 0.00063 0.00099 2.19641 A5 2.03368 0.00020 -0.00017 0.00146 0.00124 2.03492 A6 2.05407 -0.00032 -0.00015 -0.00211 -0.00231 2.05176 A7 1.88451 -0.00007 0.00001 -0.00122 -0.00126 1.88325 A8 1.96626 0.00011 -0.00045 0.00058 0.00013 1.96639 A9 1.95520 -0.00006 0.00078 -0.00001 0.00076 1.95596 A10 1.86754 0.00003 -0.00256 0.00040 -0.00216 1.86538 A11 1.83171 0.00002 0.00245 0.00048 0.00293 1.83464 A12 1.95001 -0.00004 -0.00014 -0.00027 -0.00041 1.94961 A13 1.94932 -0.00004 0.00023 -0.00034 -0.00010 1.94921 A14 1.94082 -0.00006 -0.00007 -0.00030 -0.00037 1.94045 A15 1.93849 0.00012 -0.00005 0.00090 0.00085 1.93934 A16 1.87544 0.00002 -0.00020 -0.00018 -0.00037 1.87506 A17 1.87037 -0.00002 0.00003 -0.00001 0.00002 1.87039 A18 1.88617 -0.00003 0.00005 -0.00010 -0.00005 1.88612 A19 1.92211 0.00007 -0.00009 0.00067 0.00058 1.92269 A20 1.91023 -0.00001 0.00009 0.00023 0.00032 1.91055 A21 1.89899 -0.00004 -0.00002 -0.00076 -0.00079 1.89820 A22 1.91218 -0.00003 0.00004 -0.00032 -0.00028 1.91191 A23 1.92097 -0.00001 0.00008 -0.00004 0.00004 1.92100 A24 1.89912 0.00002 -0.00010 0.00022 0.00012 1.89924 A25 1.94677 0.00002 0.00006 0.00019 0.00025 1.94702 A26 1.92904 -0.00002 -0.00006 -0.00006 -0.00012 1.92891 A27 1.95625 0.00001 -0.00005 -0.00018 -0.00023 1.95602 A28 1.87512 0.00001 0.00000 0.00029 0.00029 1.87542 A29 1.88047 -0.00001 0.00001 0.00005 0.00006 1.88053 A30 1.87254 -0.00001 0.00004 -0.00027 -0.00024 1.87230 A31 1.93199 0.00003 -0.00012 0.00028 0.00016 1.93215 A32 1.94687 0.00002 -0.00003 0.00027 0.00024 1.94711 A33 1.95208 -0.00006 0.00019 -0.00056 -0.00037 1.95171 A34 1.87533 -0.00002 -0.00002 0.00009 0.00007 1.87540 A35 1.87906 0.00001 -0.00005 -0.00020 -0.00024 1.87882 A36 1.87507 0.00003 0.00002 0.00012 0.00014 1.87521 A37 2.10166 0.00011 -0.00010 0.00074 0.00064 2.10230 A38 2.13528 -0.00011 0.00009 -0.00074 -0.00065 2.13463 A39 2.04624 0.00000 0.00001 0.00001 0.00001 2.04625 A40 2.12252 0.00001 -0.00001 0.00003 0.00003 2.12255 A41 2.09174 0.00000 0.00000 -0.00002 -0.00002 2.09171 A42 2.06893 -0.00001 0.00001 -0.00001 -0.00001 2.06892 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09400 -0.00001 0.00001 -0.00011 -0.00010 2.09390 A45 2.09549 0.00001 -0.00001 0.00011 0.00010 2.09559 A46 2.08757 0.00001 0.00000 0.00002 0.00002 2.08759 A47 2.09738 0.00000 -0.00001 0.00004 0.00004 2.09741 A48 2.09824 -0.00001 0.00000 -0.00006 -0.00006 2.09818 A49 2.09508 -0.00001 0.00000 -0.00002 -0.00002 2.09506 A50 2.09575 -0.00001 0.00001 -0.00007 -0.00007 2.09568 A51 2.09236 0.00001 -0.00001 0.00009 0.00008 2.09245 A52 2.12126 -0.00001 0.00000 -0.00003 -0.00004 2.12122 A53 2.09053 0.00002 0.00000 0.00012 0.00012 2.09065 A54 2.07140 -0.00001 0.00001 -0.00009 -0.00008 2.07132 A55 1.94349 -0.00001 -0.00002 -0.00026 -0.00029 1.94321 A56 1.94460 -0.00002 0.00003 0.00006 0.00010 1.94470 A57 1.94581 0.00002 0.00003 0.00015 0.00018 1.94599 A58 1.85834 0.00001 -0.00001 -0.00002 -0.00003 1.85831 A59 1.88417 -0.00001 -0.00001 -0.00011 -0.00013 1.88404 A60 1.88369 0.00002 -0.00002 0.00018 0.00016 1.88385 D1 -3.13865 0.00001 0.00248 0.00228 0.00477 -3.13388 D2 -0.00398 0.00004 -0.00224 -0.00130 -0.00355 -0.00753 D3 0.00011 0.00001 0.00271 0.00311 0.00582 0.00594 D4 3.13479 0.00004 -0.00202 -0.00047 -0.00250 3.13229 D5 2.10315 0.00001 0.00009 0.00431 0.00440 2.10756 D6 -2.10807 0.00000 0.00009 0.00416 0.00424 -2.10383 D7 -0.00239 0.00002 0.00010 0.00454 0.00464 0.00225 D8 -1.03571 0.00001 -0.00013 0.00351 0.00339 -1.03232 D9 1.03625 0.00000 -0.00013 0.00336 0.00323 1.03948 D10 -3.14124 0.00002 -0.00012 0.00374 0.00362 -3.13762 D11 1.22173 0.00018 0.00000 0.00000 0.00000 1.22173 D12 -0.83673 0.00012 0.00345 -0.00005 0.00340 -0.83333 D13 -3.05304 0.00013 0.00336 -0.00015 0.00321 -3.04982 D14 -1.91288 0.00015 0.00478 0.00361 0.00838 -1.90449 D15 2.31186 0.00009 0.00823 0.00356 0.01178 2.32363 D16 0.09555 0.00010 0.00814 0.00346 0.01159 0.10714 D17 1.01841 0.00004 -0.00052 0.00495 0.00444 1.02285 D18 3.11338 0.00001 -0.00066 0.00429 0.00364 3.11702 D19 -1.06854 0.00001 -0.00068 0.00458 0.00390 -1.06464 D20 -1.05000 0.00004 0.00144 0.00585 0.00728 -1.04271 D21 1.04497 0.00001 0.00130 0.00519 0.00649 1.05146 D22 -3.13695 0.00002 0.00128 0.00548 0.00675 -3.13020 D23 -3.04571 0.00002 0.00006 0.00518 0.00524 -3.04047 D24 -0.95074 -0.00001 -0.00008 0.00453 0.00444 -0.94629 D25 1.15053 -0.00001 -0.00010 0.00481 0.00471 1.15524 D26 1.12523 0.00007 -0.00133 0.00455 0.00321 1.12844 D27 -0.97792 0.00007 -0.00139 0.00438 0.00298 -0.97494 D28 -3.05107 0.00007 -0.00131 0.00443 0.00312 -3.04795 D29 -3.11753 -0.00004 0.00044 0.00338 0.00383 -3.11370 D30 1.06250 -0.00004 0.00038 0.00321 0.00360 1.06610 D31 -1.01064 -0.00003 0.00046 0.00326 0.00373 -1.00691 D32 -1.09980 -0.00001 -0.00125 0.00399 0.00275 -1.09705 D33 3.08023 0.00000 -0.00130 0.00382 0.00252 3.08275 D34 1.00709 0.00000 -0.00122 0.00388 0.00265 1.00974 D35 -3.12882 -0.00001 -0.00013 0.00152 0.00139 -3.12743 D36 -1.04388 0.00001 -0.00013 0.00196 0.00183 -1.04204 D37 1.04403 -0.00002 -0.00016 0.00145 0.00130 1.04533 D38 -1.02683 0.00000 -0.00005 0.00202 0.00197 -1.02486 D39 1.05810 0.00002 -0.00005 0.00247 0.00242 1.06053 D40 -3.13717 -0.00001 -0.00007 0.00196 0.00188 -3.13529 D41 1.06074 0.00000 -0.00009 0.00207 0.00197 1.06271 D42 -3.13751 0.00002 -0.00009 0.00251 0.00242 -3.13509 D43 -1.04960 0.00000 -0.00012 0.00200 0.00188 -1.04772 D44 3.13780 0.00003 0.00025 0.00324 0.00349 3.14129 D45 -1.05816 0.00004 0.00012 0.00372 0.00384 -1.05432 D46 1.04241 0.00004 0.00026 0.00367 0.00393 1.04634 D47 1.02861 -0.00003 0.00027 0.00247 0.00274 1.03135 D48 3.11583 -0.00002 0.00015 0.00295 0.00310 3.11893 D49 -1.06679 -0.00002 0.00029 0.00290 0.00319 -1.06360 D50 -1.07232 -0.00001 0.00021 0.00258 0.00279 -1.06953 D51 1.01490 -0.00001 0.00009 0.00306 0.00315 1.01805 D52 3.11547 -0.00001 0.00023 0.00301 0.00323 3.11870 D53 1.11631 -0.00003 -0.00107 -0.00135 -0.00243 1.11389 D54 -2.02093 -0.00003 -0.00111 -0.00113 -0.00225 -2.02317 D55 -3.05929 0.00003 -0.00115 -0.00103 -0.00218 -3.06147 D56 0.08666 0.00003 -0.00119 -0.00081 -0.00201 0.08466 D57 -0.96379 0.00000 -0.00111 -0.00132 -0.00243 -0.96622 D58 2.18216 0.00000 -0.00115 -0.00110 -0.00225 2.17991 D59 -3.13671 0.00000 -0.00005 0.00036 0.00031 -3.13639 D60 0.00681 -0.00001 -0.00004 -0.00051 -0.00055 0.00626 D61 0.00075 0.00000 -0.00001 0.00015 0.00014 0.00089 D62 -3.13892 -0.00001 0.00000 -0.00072 -0.00072 -3.13964 D63 3.13639 0.00004 -0.00005 0.00150 0.00145 3.13783 D64 -0.00406 -0.00003 0.00013 -0.00124 -0.00111 -0.00517 D65 -0.00098 0.00004 -0.00009 0.00171 0.00162 0.00063 D66 -3.14143 -0.00002 0.00009 -0.00102 -0.00094 3.14081 D67 0.00006 -0.00004 0.00009 -0.00176 -0.00167 -0.00161 D68 3.14147 0.00000 -0.00003 -0.00002 -0.00005 3.14142 D69 3.13975 -0.00002 0.00009 -0.00090 -0.00082 3.13894 D70 -0.00202 0.00002 -0.00004 0.00084 0.00080 -0.00122 D71 -0.00066 0.00003 -0.00008 0.00153 0.00145 0.00078 D72 3.14130 0.00003 -0.00010 0.00134 0.00124 -3.14065 D73 3.14111 -0.00001 0.00004 -0.00021 -0.00017 3.14094 D74 -0.00011 -0.00001 0.00002 -0.00040 -0.00038 -0.00049 D75 0.00043 0.00001 -0.00002 0.00029 0.00028 0.00071 D76 -3.14105 0.00001 -0.00003 0.00000 -0.00003 -3.14108 D77 -3.14153 0.00001 0.00001 0.00048 0.00048 -3.14105 D78 0.00017 0.00000 -0.00001 0.00018 0.00018 0.00035 D79 0.00041 -0.00004 0.00010 -0.00195 -0.00185 -0.00144 D80 3.14087 0.00002 -0.00007 0.00075 0.00068 3.14155 D81 -3.14129 -0.00004 0.00011 -0.00166 -0.00154 3.14035 D82 -0.00083 0.00002 -0.00006 0.00105 0.00099 0.00016 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024413 0.001800 NO RMS Displacement 0.005780 0.001200 NO Predicted change in Energy=-4.057650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163318 -0.530251 0.157872 2 6 0 0.132309 0.393011 1.078569 3 6 0 1.245507 0.295091 2.115938 4 1 0 2.210299 0.379564 1.587151 5 6 0 1.255109 -1.064190 2.853228 6 1 0 1.373824 -1.902118 2.156360 7 1 0 2.078573 -1.117678 3.574315 8 1 0 0.316609 -1.225537 3.396330 9 14 0 1.217625 1.766785 3.343092 10 6 0 -0.373071 1.730081 4.370422 11 1 0 -0.419367 2.571821 5.071463 12 1 0 -1.252800 1.795697 3.719175 13 1 0 -0.466677 0.805626 4.951746 14 6 0 1.311976 3.396455 2.377797 15 1 0 1.297089 4.253379 3.061537 16 1 0 2.233874 3.462516 1.787730 17 1 0 0.469655 3.509246 1.685107 18 6 0 2.728855 1.641189 4.479821 19 6 0 4.030417 1.745026 3.951223 20 6 0 5.159789 1.649997 4.764679 21 6 0 5.014475 1.448944 6.139078 22 6 0 3.736701 1.343490 6.688993 23 6 0 2.611494 1.438072 5.866580 24 1 0 1.625965 1.352697 6.318615 25 1 0 3.614819 1.187399 7.758120 26 1 0 5.892121 1.375262 6.776299 27 1 0 6.152143 1.733856 4.328291 28 1 0 4.170452 1.904366 2.883173 29 6 0 -1.260767 -0.406657 -0.861298 30 1 0 -0.864692 -0.465912 -1.884516 31 1 0 -1.993159 -1.219939 -0.763083 32 1 0 -1.796537 0.543837 -0.761157 33 1 0 0.418654 -1.452719 0.116826 34 1 0 -0.474073 1.302225 1.071936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336971 0.000000 3 C 2.549510 1.524773 0.000000 4 H 2.916274 2.139364 1.103437 0.000000 5 C 3.092243 2.556077 1.546393 2.144706 0.000000 6 H 2.870327 2.823227 2.201324 2.495949 1.096285 7 H 4.128344 3.506975 2.194716 2.491567 1.095865 8 H 3.346844 2.832964 2.194212 3.071732 1.096255 9 Si 4.162812 2.862382 1.916394 2.448083 2.873289 10 C 4.785256 3.588797 3.124371 4.030421 3.572226 11 H 5.816509 4.582004 4.085393 4.884830 4.576572 12 H 4.390886 3.295278 3.326218 4.306276 3.901080 13 H 4.985762 3.940880 3.351720 4.320674 3.296140 14 C 4.745901 3.478546 3.113109 3.245572 4.486270 15 H 5.783352 4.493474 4.069995 4.244315 5.321813 16 H 4.934081 3.786997 3.334242 3.089560 4.752298 17 H 4.364703 3.192586 3.334420 3.582505 4.785160 18 C 5.635517 4.457410 3.098425 3.198146 3.483792 19 C 6.095392 5.027458 3.636799 3.281182 4.098734 20 C 7.369641 6.359479 4.916625 4.517762 5.125132 21 C 8.154849 7.110505 5.632242 5.452249 5.589766 22 C 7.834321 6.735867 5.312064 5.411825 5.164138 23 C 6.645542 5.492137 4.152065 4.426614 4.145044 24 H 6.685939 5.532638 4.350376 4.865715 4.241201 25 H 8.659584 7.574650 6.184179 6.380136 5.890318 26 H 9.170763 8.161150 6.669089 6.440069 6.545479 27 H 7.899596 6.971151 5.571321 4.988596 5.829735 28 H 5.668879 4.674119 3.425451 2.801231 4.160822 29 C 1.502790 2.518574 3.954466 4.319878 4.534279 30 H 2.160420 3.242165 4.586470 4.714114 5.224721 31 H 2.161515 3.242053 4.590538 5.074551 4.863456 32 H 2.160019 2.669792 4.194471 4.647178 4.996206 33 H 1.091478 2.100872 2.781183 2.954506 2.887647 34 H 2.071243 1.092892 2.249715 2.884892 3.429721 6 7 8 9 10 6 H 0.000000 7 H 1.767091 0.000000 8 H 1.764366 1.774212 0.000000 9 Si 3.859220 3.019076 3.125485 0.000000 10 C 4.598541 3.841104 3.187506 1.893956 0.000000 11 H 5.632893 4.700379 4.215170 2.512985 1.096416 12 H 4.797435 4.427955 3.419815 2.499055 1.096518 13 H 4.305055 3.474869 2.675534 2.519617 1.096046 14 C 5.303559 4.732518 4.836422 1.896450 3.096246 15 H 6.222168 5.451781 5.576015 2.503745 3.296915 16 H 5.445629 4.918758 5.314258 2.515436 4.058053 17 H 5.506583 5.250348 5.036852 2.518838 3.329644 18 C 4.448550 2.975593 3.900128 1.895189 3.105127 19 C 4.855994 3.485231 4.787956 2.877863 4.423421 20 C 5.809852 4.309395 5.796332 4.192279 5.547467 21 C 6.351850 4.667449 6.061803 4.725952 5.677396 22 C 6.054909 4.302088 5.398014 4.209510 4.734495 23 C 5.143387 3.474241 4.296912 2.901537 3.351326 24 H 5.289779 3.720053 4.111138 3.031822 2.816738 25 H 6.778413 5.017735 5.977095 5.057143 5.260633 26 H 7.245693 5.568717 7.019592 5.813012 6.720623 27 H 6.385133 5.029284 6.609085 5.032014 6.525350 28 H 4.778986 3.739837 4.991165 2.991595 4.783919 29 C 4.275948 5.597446 4.613684 5.342582 5.720538 30 H 4.837595 6.235900 5.464416 6.053831 6.647431 31 H 4.508336 5.949998 4.757707 6.007523 6.138418 32 H 4.954371 6.047597 4.988063 5.236949 5.455872 33 H 2.296521 3.849911 3.288947 4.627349 5.371232 34 H 3.854674 4.316692 3.523857 2.869810 3.327653 11 12 13 14 15 11 H 0.000000 12 H 1.767954 0.000000 13 H 1.770880 1.765634 0.000000 14 C 3.306570 3.307537 4.062169 0.000000 15 H 3.132676 3.602030 4.309381 1.096376 0.000000 16 H 4.314618 4.320378 4.935893 1.096558 1.767940 17 H 3.624435 3.168680 4.342489 1.096379 1.770011 18 C 3.335778 4.056603 3.336510 3.083344 3.299245 19 C 4.662521 5.288553 4.701847 3.548635 3.815030 20 C 5.663113 6.498893 5.692545 4.853141 4.959711 21 C 5.650424 6.727177 5.645054 5.625703 5.581673 22 C 4.625808 5.824039 4.579924 5.355406 5.251438 23 C 3.332224 4.435315 3.272926 4.206616 4.185914 24 H 2.687942 3.903924 2.558664 4.450346 4.373862 25 H 5.040774 6.354276 4.967906 6.255468 6.068772 26 H 6.646284 7.782845 6.639863 6.664065 6.572468 27 H 6.666275 7.430210 6.712606 5.476848 5.614642 28 H 5.128405 5.488385 5.195112 3.263835 3.715628 29 C 6.691557 5.082437 5.990968 5.619111 6.606603 30 H 7.603406 6.055317 6.964892 6.150047 7.169968 31 H 7.134156 5.452782 6.252386 6.488462 7.443833 32 H 6.326830 4.683608 5.871485 5.258642 6.159887 33 H 6.437983 5.130584 5.409287 5.424436 6.480936 34 H 4.196556 2.803178 3.911470 3.046481 3.975530 16 17 18 19 20 16 H 0.000000 17 H 1.767819 0.000000 18 C 3.287794 4.050191 0.000000 19 C 3.295154 4.574580 1.408638 0.000000 20 C 4.550651 5.910831 2.447583 1.395070 0.000000 21 C 5.542602 6.688654 2.830928 2.417176 1.396607 22 C 5.547174 6.356333 2.446390 2.782604 2.412906 23 C 4.569244 5.134389 1.406461 2.403363 2.784404 24 H 5.034859 5.239957 2.163506 3.397036 3.871824 25 H 6.536721 7.222500 3.426091 3.869900 3.400238 26 H 6.528799 7.738040 3.918008 3.403486 2.158334 27 H 4.979512 6.513762 3.427893 2.155000 1.087306 28 H 2.716277 4.207957 2.167198 1.088912 2.140923 29 C 5.848108 4.981248 6.974117 7.469052 8.780944 30 H 6.206372 5.506775 7.606460 7.931343 9.218635 31 H 6.804398 5.867220 7.613902 8.203607 9.484585 32 H 5.591040 4.462452 7.010792 7.589649 8.952593 33 H 5.499680 5.204152 5.826235 6.162225 7.328557 34 H 3.537258 2.477406 4.689064 5.364401 6.745198 21 22 23 24 25 21 C 0.000000 22 C 1.395075 0.000000 23 C 2.418406 1.396925 0.000000 24 H 3.394628 2.143005 1.087609 0.000000 25 H 2.156093 1.087313 2.155787 2.460699 0.000000 26 H 1.087080 2.157422 3.405003 4.290696 2.487040 27 H 2.157409 3.399951 3.871694 4.959129 4.301204 28 H 3.394215 3.871303 3.398308 4.310570 4.958616 29 C 9.582650 9.221963 7.978834 7.935975 10.030290 30 H 10.129627 9.897061 8.705661 8.763679 10.760106 31 H 10.191648 9.743506 8.498252 8.358646 10.481202 32 H 9.737676 9.314554 8.009825 7.905122 10.113112 33 H 8.112258 7.875380 6.798890 6.913042 8.693392 34 H 7.471386 7.020232 5.703314 5.651579 7.838194 26 27 28 29 30 26 H 0.000000 27 H 2.487760 0.000000 28 H 4.289583 2.458564 0.000000 29 C 10.614704 9.298648 6.989995 0.000000 30 H 11.137961 9.626729 7.328148 1.098801 0.000000 31 H 11.214053 10.049524 7.813230 1.098850 1.760570 32 H 10.799073 9.513156 7.123001 1.095681 1.774786 33 H 9.072205 7.795100 5.744448 2.207131 2.574128 34 H 8.548305 7.395734 5.021431 2.697510 3.466915 31 32 33 34 31 H 0.000000 32 H 1.774702 0.000000 33 H 2.577842 3.108723 0.000000 34 H 3.469326 2.384176 3.049412 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2056840 0.2920647 0.2820022 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8272741187 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001027 0.000051 0.000392 Rot= 1.000000 -0.000091 -0.000099 -0.000131 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937045276 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268404 -0.000208176 0.000261216 2 6 0.000449078 0.000403899 -0.000402582 3 6 -0.000133217 -0.000684211 0.000030502 4 1 -0.000030115 0.000491126 0.000048506 5 6 -0.000036217 -0.000024071 0.000046671 6 1 0.000018401 0.000011656 -0.000020097 7 1 0.000011988 0.000002228 0.000003698 8 1 0.000013981 -0.000004383 0.000000950 9 14 -0.000058263 0.000003945 -0.000020075 10 6 0.000013920 0.000006970 0.000018296 11 1 0.000004505 -0.000014634 -0.000003274 12 1 0.000001588 -0.000012297 -0.000007277 13 1 -0.000014148 -0.000007033 0.000006625 14 6 -0.000009804 -0.000003538 0.000004700 15 1 0.000002363 0.000000087 0.000003016 16 1 0.000000297 0.000008090 0.000013988 17 1 -0.000006827 -0.000007153 0.000011197 18 6 0.000050718 0.000004893 -0.000040682 19 6 -0.000027090 -0.000028700 0.000013588 20 6 0.000007340 0.000035874 0.000014339 21 6 0.000003827 -0.000022127 -0.000011702 22 6 -0.000016731 -0.000014114 -0.000007244 23 6 -0.000003788 0.000030200 0.000031936 24 1 0.000005222 -0.000013652 -0.000005768 25 1 0.000003294 0.000002753 0.000003360 26 1 -0.000001263 0.000010418 0.000003330 27 1 -0.000003191 0.000008105 -0.000003278 28 1 0.000003060 0.000013298 0.000001337 29 6 -0.000024644 -0.000003982 -0.000015347 30 1 0.000009133 0.000005260 -0.000000141 31 1 0.000013429 -0.000002495 0.000005999 32 1 0.000007282 -0.000003054 -0.000001407 33 1 -0.000006143 0.000004511 0.000008465 34 1 0.000020419 0.000010307 0.000007155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684211 RMS 0.000119892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376783 RMS 0.000046211 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.37D-06 DEPred=-4.06D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.0662D+00 9.9414D-02 Trust test= 1.08D+00 RLast= 3.31D-02 DXMaxT set to 6.34D-01 ITU= 1 1 0 Eigenvalues --- 0.00091 0.00100 0.00160 0.00250 0.00265 Eigenvalues --- 0.00325 0.00800 0.01362 0.01927 0.01999 Eigenvalues --- 0.02088 0.02131 0.02145 0.02165 0.02298 Eigenvalues --- 0.02325 0.02500 0.02676 0.02932 0.03090 Eigenvalues --- 0.03221 0.03825 0.04435 0.04798 0.05257 Eigenvalues --- 0.05375 0.05423 0.05477 0.05698 0.05708 Eigenvalues --- 0.07136 0.07148 0.08810 0.10374 0.11959 Eigenvalues --- 0.12510 0.13518 0.13682 0.14552 0.14761 Eigenvalues --- 0.15232 0.15860 0.15953 0.15996 0.16002 Eigenvalues --- 0.16004 0.16009 0.16047 0.16094 0.16124 Eigenvalues --- 0.16230 0.16359 0.16681 0.16939 0.17266 Eigenvalues --- 0.17509 0.18815 0.19242 0.19765 0.19840 Eigenvalues --- 0.20066 0.21235 0.22001 0.22019 0.23482 Eigenvalues --- 0.27839 0.31189 0.33231 0.33725 0.33848 Eigenvalues --- 0.33882 0.33977 0.34021 0.34054 0.34096 Eigenvalues --- 0.34132 0.34141 0.34205 0.34307 0.34468 Eigenvalues --- 0.34509 0.34803 0.34946 0.35113 0.35126 Eigenvalues --- 0.35127 0.35154 0.35481 0.41291 0.41391 Eigenvalues --- 0.44411 0.45560 0.46149 0.46344 0.59301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.71334683D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08362 -0.08362 Iteration 1 RMS(Cart)= 0.00201004 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52651 0.00002 0.00002 0.00001 0.00003 2.52653 R2 2.83986 0.00001 0.00000 0.00001 0.00001 2.83987 R3 2.06260 -0.00001 -0.00003 0.00000 -0.00003 2.06257 R4 2.88140 -0.00003 -0.00005 -0.00003 -0.00008 2.88132 R5 2.06527 0.00000 0.00000 -0.00001 -0.00001 2.06526 R6 2.08519 -0.00001 -0.00002 -0.00003 -0.00005 2.08514 R7 2.92226 0.00003 0.00004 0.00008 0.00012 2.92238 R8 3.62146 0.00000 -0.00001 -0.00001 -0.00001 3.62145 R9 2.07168 0.00000 0.00001 0.00001 0.00002 2.07170 R10 2.07089 0.00001 0.00000 0.00004 0.00004 2.07092 R11 2.07162 -0.00001 0.00000 -0.00003 -0.00003 2.07159 R12 3.57906 0.00000 0.00000 -0.00003 -0.00003 3.57903 R13 3.58377 -0.00001 0.00001 -0.00006 -0.00005 3.58372 R14 3.58139 0.00002 0.00001 0.00012 0.00013 3.58152 R15 2.07193 -0.00001 -0.00001 -0.00003 -0.00004 2.07188 R16 2.07212 0.00000 0.00000 0.00003 0.00002 2.07214 R17 2.07123 0.00001 0.00001 0.00001 0.00001 2.07124 R18 2.07185 0.00000 0.00001 0.00000 0.00001 2.07186 R19 2.07219 0.00000 0.00000 0.00000 -0.00001 2.07219 R20 2.07186 0.00000 0.00000 -0.00002 -0.00002 2.07184 R21 2.66194 -0.00002 -0.00002 -0.00005 -0.00007 2.66187 R22 2.65783 0.00002 0.00002 0.00004 0.00006 2.65788 R23 2.63630 0.00001 0.00000 0.00002 0.00002 2.63632 R24 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R25 2.63920 0.00000 -0.00001 -0.00001 -0.00002 2.63919 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63631 0.00000 0.00001 0.00001 0.00002 2.63633 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63981 -0.00001 -0.00001 -0.00002 -0.00003 2.63978 R30 2.05472 0.00000 0.00000 0.00000 0.00001 2.05473 R31 2.05528 -0.00001 -0.00001 -0.00001 -0.00002 2.05527 R32 2.07643 0.00000 0.00000 0.00000 0.00001 2.07644 R33 2.07652 -0.00001 0.00000 -0.00002 -0.00002 2.07651 R34 2.07054 0.00000 -0.00001 -0.00001 -0.00002 2.07052 A1 2.17939 0.00001 0.00000 0.00010 0.00011 2.17949 A2 2.08476 -0.00001 0.00001 -0.00011 -0.00010 2.08466 A3 2.01904 0.00000 -0.00001 0.00001 -0.00001 2.01903 A4 2.19641 0.00000 0.00008 -0.00010 -0.00002 2.19639 A5 2.03492 0.00002 0.00010 0.00010 0.00021 2.03512 A6 2.05176 -0.00002 -0.00019 0.00000 -0.00020 2.05156 A7 1.88325 -0.00002 -0.00011 -0.00010 -0.00020 1.88304 A8 1.96639 0.00006 0.00001 0.00013 0.00014 1.96653 A9 1.95596 -0.00004 0.00006 0.00022 0.00028 1.95625 A10 1.86538 0.00014 -0.00018 0.00011 -0.00007 1.86531 A11 1.83464 -0.00013 0.00024 -0.00018 0.00006 1.83471 A12 1.94961 -0.00003 -0.00003 -0.00021 -0.00024 1.94936 A13 1.94921 -0.00003 -0.00001 -0.00017 -0.00018 1.94903 A14 1.94045 0.00000 -0.00003 0.00001 -0.00002 1.94043 A15 1.93934 0.00002 0.00007 0.00005 0.00012 1.93947 A16 1.87506 0.00001 -0.00003 -0.00004 -0.00007 1.87499 A17 1.87039 0.00001 0.00000 0.00013 0.00013 1.87052 A18 1.88612 0.00000 0.00000 0.00003 0.00003 1.88614 A19 1.92269 0.00000 0.00005 0.00012 0.00017 1.92286 A20 1.91055 0.00001 0.00003 0.00030 0.00032 1.91088 A21 1.89820 -0.00001 -0.00007 -0.00020 -0.00027 1.89793 A22 1.91191 -0.00001 -0.00002 -0.00011 -0.00013 1.91177 A23 1.92100 0.00001 0.00000 0.00005 0.00006 1.92106 A24 1.89924 -0.00001 0.00001 -0.00016 -0.00015 1.89910 A25 1.94702 -0.00001 0.00002 -0.00003 -0.00001 1.94701 A26 1.92891 -0.00001 -0.00001 -0.00018 -0.00019 1.92872 A27 1.95602 0.00002 -0.00002 0.00020 0.00019 1.95621 A28 1.87542 0.00001 0.00002 0.00007 0.00009 1.87551 A29 1.88053 -0.00001 0.00001 0.00000 0.00000 1.88053 A30 1.87230 -0.00001 -0.00002 -0.00006 -0.00008 1.87222 A31 1.93215 0.00000 0.00001 -0.00014 -0.00012 1.93203 A32 1.94711 0.00000 0.00002 0.00010 0.00012 1.94723 A33 1.95171 -0.00001 -0.00003 0.00002 -0.00001 1.95170 A34 1.87540 -0.00001 0.00001 -0.00008 -0.00008 1.87532 A35 1.87882 0.00001 -0.00002 0.00001 -0.00001 1.87881 A36 1.87521 0.00001 0.00001 0.00008 0.00009 1.87529 A37 2.10230 0.00002 0.00005 0.00012 0.00017 2.10247 A38 2.13463 -0.00002 -0.00005 -0.00010 -0.00015 2.13447 A39 2.04625 0.00000 0.00000 -0.00002 -0.00002 2.04624 A40 2.12255 0.00000 0.00000 0.00002 0.00002 2.12256 A41 2.09171 0.00000 0.00000 0.00002 0.00002 2.09173 A42 2.06892 -0.00001 0.00000 -0.00004 -0.00004 2.06889 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09390 0.00000 -0.00001 -0.00003 -0.00003 2.09387 A45 2.09559 0.00000 0.00001 0.00003 0.00003 2.09562 A46 2.08759 0.00000 0.00000 0.00000 0.00000 2.08759 A47 2.09741 0.00000 0.00000 0.00001 0.00002 2.09743 A48 2.09818 0.00000 0.00000 -0.00001 -0.00001 2.09817 A49 2.09506 0.00000 0.00000 0.00000 -0.00001 2.09505 A50 2.09568 0.00000 -0.00001 -0.00002 -0.00003 2.09565 A51 2.09245 0.00000 0.00001 0.00003 0.00004 2.09248 A52 2.12122 0.00000 0.00000 0.00001 0.00001 2.12123 A53 2.09065 0.00000 0.00001 -0.00003 -0.00002 2.09062 A54 2.07132 0.00000 -0.00001 0.00002 0.00002 2.07134 A55 1.94321 -0.00001 -0.00002 -0.00005 -0.00007 1.94314 A56 1.94470 -0.00001 0.00001 -0.00007 -0.00006 1.94464 A57 1.94599 0.00000 0.00002 0.00000 0.00002 1.94601 A58 1.85831 0.00001 0.00000 0.00007 0.00007 1.85838 A59 1.88404 0.00000 -0.00001 -0.00001 -0.00002 1.88402 A60 1.88385 0.00001 0.00001 0.00006 0.00008 1.88393 D1 -3.13388 -0.00009 0.00040 0.00013 0.00053 -3.13335 D2 -0.00753 0.00009 -0.00030 -0.00025 -0.00054 -0.00807 D3 0.00594 -0.00008 0.00049 0.00043 0.00092 0.00685 D4 3.13229 0.00010 -0.00021 0.00006 -0.00015 3.13214 D5 2.10756 0.00000 0.00037 -0.00024 0.00013 2.10769 D6 -2.10383 0.00000 0.00035 -0.00023 0.00013 -2.10370 D7 0.00225 0.00000 0.00039 -0.00019 0.00019 0.00245 D8 -1.03232 0.00000 0.00028 -0.00053 -0.00025 -1.03257 D9 1.03948 0.00000 0.00027 -0.00052 -0.00025 1.03923 D10 -3.13762 0.00000 0.00030 -0.00049 -0.00019 -3.13781 D11 1.22173 0.00038 0.00000 0.00000 0.00000 1.22173 D12 -0.83333 0.00018 0.00028 -0.00015 0.00014 -0.83319 D13 -3.04982 0.00019 0.00027 -0.00016 0.00011 -3.04971 D14 -1.90449 0.00020 0.00070 0.00038 0.00108 -1.90342 D15 2.32363 0.00000 0.00098 0.00023 0.00121 2.32484 D16 0.10714 0.00001 0.00097 0.00022 0.00119 0.10832 D17 1.02285 0.00005 0.00037 0.00030 0.00067 1.02351 D18 3.11702 0.00004 0.00030 0.00014 0.00044 3.11746 D19 -1.06464 0.00004 0.00033 0.00022 0.00054 -1.06409 D20 -1.04271 -0.00005 0.00061 0.00027 0.00088 -1.04183 D21 1.05146 -0.00006 0.00054 0.00011 0.00065 1.05211 D22 -3.13020 -0.00006 0.00056 0.00019 0.00075 -3.12944 D23 -3.04047 0.00003 0.00044 0.00053 0.00097 -3.03949 D24 -0.94629 0.00002 0.00037 0.00037 0.00074 -0.94555 D25 1.15524 0.00002 0.00039 0.00045 0.00085 1.15608 D26 1.12844 0.00005 0.00027 0.00161 0.00188 1.13032 D27 -0.97494 0.00005 0.00025 0.00148 0.00173 -0.97321 D28 -3.04795 0.00006 0.00026 0.00162 0.00188 -3.04607 D29 -3.11370 -0.00006 0.00032 0.00149 0.00181 -3.11189 D30 1.06610 -0.00007 0.00030 0.00137 0.00167 1.06777 D31 -1.00691 -0.00006 0.00031 0.00151 0.00182 -1.00509 D32 -1.09705 0.00002 0.00023 0.00142 0.00165 -1.09540 D33 3.08275 0.00001 0.00021 0.00129 0.00150 3.08426 D34 1.00974 0.00002 0.00022 0.00143 0.00165 1.01139 D35 -3.12743 0.00000 0.00012 0.00009 0.00021 -3.12722 D36 -1.04204 -0.00001 0.00015 0.00004 0.00019 -1.04185 D37 1.04533 -0.00001 0.00011 -0.00003 0.00008 1.04541 D38 -1.02486 0.00001 0.00017 0.00046 0.00063 -1.02423 D39 1.06053 0.00001 0.00020 0.00041 0.00061 1.06114 D40 -3.13529 0.00001 0.00016 0.00034 0.00050 -3.13479 D41 1.06271 0.00000 0.00016 0.00024 0.00040 1.06311 D42 -3.13509 0.00000 0.00020 0.00018 0.00038 -3.13471 D43 -1.04772 0.00000 0.00016 0.00011 0.00027 -1.04744 D44 3.14129 0.00001 0.00029 0.00029 0.00058 -3.14131 D45 -1.05432 0.00000 0.00032 0.00017 0.00049 -1.05383 D46 1.04634 0.00001 0.00033 0.00035 0.00068 1.04702 D47 1.03135 0.00000 0.00023 0.00003 0.00026 1.03161 D48 3.11893 -0.00001 0.00026 -0.00009 0.00016 3.11909 D49 -1.06360 0.00000 0.00027 0.00009 0.00036 -1.06325 D50 -1.06953 0.00000 0.00023 0.00013 0.00036 -1.06917 D51 1.01805 -0.00001 0.00026 0.00000 0.00027 1.01831 D52 3.11870 0.00000 0.00027 0.00019 0.00046 3.11916 D53 1.11389 0.00000 -0.00020 0.00118 0.00098 1.11487 D54 -2.02317 0.00000 -0.00019 0.00106 0.00087 -2.02231 D55 -3.06147 0.00001 -0.00018 0.00123 0.00105 -3.06042 D56 0.08466 0.00000 -0.00017 0.00111 0.00094 0.08560 D57 -0.96622 0.00000 -0.00020 0.00103 0.00083 -0.96538 D58 2.17991 0.00000 -0.00019 0.00091 0.00072 2.18063 D59 -3.13639 -0.00001 0.00003 -0.00022 -0.00019 -3.13659 D60 0.00626 0.00000 -0.00005 0.00026 0.00021 0.00647 D61 0.00089 0.00000 0.00001 -0.00010 -0.00009 0.00080 D62 -3.13964 0.00001 -0.00006 0.00038 0.00032 -3.13933 D63 3.13783 0.00000 0.00012 -0.00036 -0.00024 3.13760 D64 -0.00517 0.00001 -0.00009 0.00032 0.00023 -0.00495 D65 0.00063 -0.00001 0.00014 -0.00048 -0.00034 0.00029 D66 3.14081 0.00000 -0.00008 0.00020 0.00012 3.14093 D67 -0.00161 0.00001 -0.00014 0.00064 0.00050 -0.00111 D68 3.14142 0.00001 0.00000 0.00020 0.00019 -3.14157 D69 3.13894 0.00000 -0.00007 0.00017 0.00010 3.13904 D70 -0.00122 0.00000 0.00007 -0.00027 -0.00020 -0.00143 D71 0.00078 -0.00001 0.00012 -0.00060 -0.00048 0.00030 D72 -3.14065 0.00000 0.00010 -0.00021 -0.00010 -3.14075 D73 3.14094 0.00000 -0.00001 -0.00016 -0.00017 3.14077 D74 -0.00049 0.00000 -0.00003 0.00023 0.00020 -0.00028 D75 0.00071 0.00000 0.00002 0.00003 0.00006 0.00076 D76 -3.14108 0.00001 0.00000 0.00028 0.00028 -3.14080 D77 -3.14105 -0.00001 0.00004 -0.00036 -0.00032 -3.14137 D78 0.00035 0.00000 0.00001 -0.00012 -0.00010 0.00025 D79 -0.00144 0.00001 -0.00015 0.00052 0.00036 -0.00107 D80 3.14155 0.00000 0.00006 -0.00015 -0.00009 3.14146 D81 3.14035 0.00000 -0.00013 0.00027 0.00015 3.14050 D82 0.00016 -0.00001 0.00008 -0.00040 -0.00031 -0.00016 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007279 0.001800 NO RMS Displacement 0.002010 0.001200 NO Predicted change in Energy=-1.409723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162830 -0.530569 0.157786 2 6 0 0.132637 0.392940 1.078305 3 6 0 1.244549 0.294526 2.116941 4 1 0 2.209879 0.377802 1.589003 5 6 0 1.252318 -1.064418 2.855002 6 1 0 1.371822 -1.902651 2.158622 7 1 0 2.074721 -1.117958 3.577327 8 1 0 0.312956 -1.225114 3.396772 9 14 0 1.217022 1.766607 3.343627 10 6 0 -0.373088 1.730267 4.371851 11 1 0 -0.419105 2.572392 5.072412 12 1 0 -1.253071 1.795408 3.720877 13 1 0 -0.466479 0.806137 4.953740 14 6 0 1.310924 3.396260 2.378313 15 1 0 1.296803 4.253087 3.062196 16 1 0 2.232341 3.462294 1.787501 17 1 0 0.467993 3.509298 1.686418 18 6 0 2.728999 1.641176 4.479492 19 6 0 4.030273 1.746031 3.950478 20 6 0 5.160022 1.651349 4.763469 21 6 0 5.015369 1.449028 6.137742 22 6 0 3.737860 1.342536 6.688097 23 6 0 2.612290 1.437287 5.866224 24 1 0 1.626984 1.351005 6.318553 25 1 0 3.616515 1.185710 7.757180 26 1 0 5.893296 1.375514 6.774599 27 1 0 6.152139 1.736188 4.326731 28 1 0 4.169834 1.906286 2.882504 29 6 0 -1.258564 -0.406375 -0.863162 30 1 0 -0.860936 -0.467027 -1.885701 31 1 0 -1.992143 -1.218619 -0.765333 32 1 0 -1.793186 0.544930 -0.764694 33 1 0 0.417806 -1.453940 0.118551 34 1 0 -0.472080 1.303243 1.069990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336984 0.000000 3 C 2.549467 1.524729 0.000000 4 H 2.916036 2.139153 1.103410 0.000000 5 C 3.092348 2.556215 1.546455 2.144686 0.000000 6 H 2.870734 2.823545 2.201255 2.495451 1.096295 7 H 4.128550 3.507081 2.194772 2.491786 1.095886 8 H 3.346610 2.833003 2.194342 3.071756 1.096238 9 Si 4.163003 2.862609 1.916387 2.448111 2.873100 10 C 4.786850 3.590493 3.124536 4.030524 3.571140 11 H 5.817868 4.583374 4.085490 4.884866 4.575691 12 H 4.392541 3.297012 3.326165 4.306567 3.899401 13 H 4.988001 3.943179 3.352133 4.320627 3.295139 14 C 4.745806 3.478263 3.113435 3.246878 4.486459 15 H 5.783553 4.493533 4.070190 4.245213 5.321726 16 H 4.933130 3.785848 3.334520 3.090954 4.753013 17 H 4.365223 3.192796 3.335138 3.584678 4.785356 18 C 5.635273 4.457271 3.098179 3.196956 3.484221 19 C 6.095042 5.027106 3.637167 3.280617 4.100698 20 C 7.369250 6.359138 4.916911 4.516913 5.127162 21 C 8.154289 7.110154 5.631945 5.450626 5.590558 22 C 7.833828 6.735661 5.311346 5.409824 5.163716 23 C 6.645301 5.492132 4.151355 4.424824 4.144335 24 H 6.685716 5.532735 4.349247 4.863695 4.239201 25 H 8.659091 7.574513 6.183262 6.377911 5.889299 26 H 9.170170 8.160784 6.668820 6.438431 6.546386 27 H 7.899186 6.970724 5.571894 4.988165 5.832463 28 H 5.668715 4.673790 3.426536 2.801933 4.163861 29 C 1.502794 2.518658 3.954472 4.319507 4.534567 30 H 2.160377 3.242231 4.586303 4.713513 5.224652 31 H 2.161468 3.242038 4.590564 5.074292 4.863860 32 H 2.160029 2.669932 4.194562 4.646756 4.996728 33 H 1.091463 2.100813 2.781042 2.954494 2.887266 34 H 2.071381 1.092887 2.249541 2.884219 3.430108 6 7 8 9 10 6 H 0.000000 7 H 1.767070 0.000000 8 H 1.764446 1.774232 0.000000 9 Si 3.858971 3.018440 3.125789 0.000000 10 C 4.597955 3.838675 3.186803 1.893942 0.000000 11 H 5.632371 4.698205 4.214823 2.512946 1.096393 12 H 4.796494 4.425213 3.417754 2.498902 1.096531 13 H 4.304599 3.471937 2.675378 2.519751 1.096054 14 C 5.303813 4.732777 4.836351 1.896422 3.096065 15 H 6.222153 5.451480 5.575892 2.503627 3.296718 16 H 5.446179 4.920064 5.314658 2.515503 4.057961 17 H 5.507184 5.250581 5.036268 2.518800 3.329251 18 C 4.448267 2.975702 3.901943 1.895257 3.105232 19 C 4.857056 3.487958 4.790901 2.878033 4.423504 20 C 5.810905 4.312201 5.799651 4.192433 5.547513 21 C 6.351581 4.668249 6.064374 4.726032 5.677406 22 C 6.053554 4.300808 5.399593 4.209506 4.734472 23 C 5.142010 3.472363 4.298082 2.901504 3.351339 24 H 5.287382 3.716256 4.110943 3.031663 2.816696 25 H 6.776465 5.015494 5.978187 5.057120 5.260602 26 H 7.245505 5.569691 7.022333 5.813094 6.720611 27 H 6.386962 5.033199 6.612880 5.032177 6.525386 28 H 4.781305 3.744105 4.994561 2.991863 4.784065 29 C 4.276558 5.597775 4.613789 5.342981 5.723169 30 H 4.837641 6.235902 5.464178 6.054164 6.650041 31 H 4.509287 5.950480 4.757798 6.007817 6.140678 32 H 4.955169 6.048061 4.988656 5.237570 5.459468 33 H 2.296384 3.849855 3.287870 4.627287 5.371708 34 H 3.855237 4.316845 3.524598 2.870052 3.330831 11 12 13 14 15 11 H 0.000000 12 H 1.768007 0.000000 13 H 1.770871 1.765598 0.000000 14 C 3.306044 3.307458 4.062108 0.000000 15 H 3.132099 3.602208 4.309126 1.096379 0.000000 16 H 4.314248 4.320249 4.935977 1.096553 1.767889 17 H 3.623492 3.168360 4.342316 1.096371 1.770004 18 C 3.336057 4.056620 3.336657 3.083214 3.298786 19 C 4.662464 5.288561 4.702203 3.548214 3.813952 20 C 5.663076 6.498886 5.692812 4.852756 4.958612 21 C 5.650698 6.727151 5.644982 5.625649 5.581170 22 C 4.626375 5.823992 4.579540 5.355561 5.251402 23 C 3.332860 4.435289 3.272583 4.206739 4.185906 24 H 2.689077 3.903861 2.557769 4.450668 4.374352 25 H 5.041537 6.354238 4.967312 6.255756 6.068998 26 H 6.646530 7.782807 6.639763 6.663998 6.571918 27 H 6.666073 7.430189 6.712991 5.476271 5.613210 28 H 5.128134 5.488449 5.195743 3.263066 3.714037 29 C 6.693936 5.085401 5.994492 5.618671 6.606733 30 H 7.605828 6.058556 6.968105 6.150104 7.170565 31 H 7.136209 5.454967 6.255804 6.487670 7.443568 32 H 6.330127 4.687832 5.876127 5.257763 6.159833 33 H 6.438362 5.130970 5.410079 5.424816 6.481345 34 H 4.199158 2.807023 3.915439 3.044919 3.974847 16 17 18 19 20 16 H 0.000000 17 H 1.767866 0.000000 18 C 3.287850 4.050097 0.000000 19 C 3.294934 4.574376 1.408604 0.000000 20 C 4.550520 5.910613 2.447575 1.395082 0.000000 21 C 5.542841 6.688619 2.830936 2.417177 1.396597 22 C 5.547595 6.356389 2.446410 2.782601 2.412903 23 C 4.569574 5.134396 1.406491 2.403348 2.784391 24 H 5.035319 5.240053 2.163511 3.397001 3.871802 25 H 6.537266 7.222631 3.426130 3.869900 3.400226 26 H 6.529042 7.737992 3.918018 3.403497 2.158337 27 H 4.979152 6.513424 3.427864 2.154990 1.087306 28 H 2.715525 4.207600 2.167179 1.088912 2.140910 29 C 5.846283 4.981350 6.974029 7.468318 8.780174 30 H 6.204864 5.507926 7.605777 7.929851 9.216883 31 H 6.802512 5.866562 7.614184 8.203506 9.484610 32 H 5.588343 4.461878 7.010948 7.588686 8.951640 33 H 5.499753 5.205233 5.825733 6.162256 7.328486 34 H 3.534150 2.475964 4.688903 5.363251 6.744149 21 22 23 24 25 21 C 0.000000 22 C 1.395084 0.000000 23 C 2.418398 1.396911 0.000000 24 H 3.394621 2.142996 1.087600 0.000000 25 H 2.156086 1.087317 2.155799 2.460732 0.000000 26 H 1.087081 2.157422 3.404990 4.290687 2.487010 27 H 2.157421 3.399963 3.871681 4.959108 4.301208 28 H 3.394199 3.871299 3.398307 4.310552 4.958615 29 C 9.582140 9.221955 7.979176 7.936737 10.030525 30 H 10.128073 9.896133 8.705289 8.763833 10.759380 31 H 10.191859 9.744027 8.498953 8.359574 10.481940 32 H 9.737424 9.315188 8.010842 7.906940 10.114237 33 H 8.111440 7.874133 6.797846 6.911573 8.691843 34 H 7.470975 7.020560 5.703961 5.652943 7.838937 26 27 28 29 30 26 H 0.000000 27 H 2.487798 0.000000 28 H 4.289574 2.458508 0.000000 29 C 10.614123 9.297531 6.988985 0.000000 30 H 11.136220 9.624537 7.326462 1.098804 0.000000 31 H 11.214287 10.049345 7.812919 1.098840 1.760608 32 H 10.798740 9.511566 7.121302 1.095672 1.774768 33 H 9.071371 7.795401 5.745282 2.207118 2.574142 34 H 8.547853 7.394193 5.019585 2.697856 3.467156 31 32 33 34 31 H 0.000000 32 H 1.774736 0.000000 33 H 2.577689 3.108711 0.000000 34 H 3.469696 2.384622 3.049458 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2052076 0.2920613 0.2820258 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8166779290 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000355 0.000029 0.000064 Rot= 1.000000 -0.000032 -0.000043 -0.000048 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937045436 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297705 -0.000206872 0.000306034 2 6 0.000471089 0.000425322 -0.000444449 3 6 -0.000152280 -0.000709888 0.000067941 4 1 -0.000007516 0.000502796 0.000058585 5 6 -0.000003989 -0.000012551 0.000010486 6 1 0.000007557 0.000004129 -0.000004458 7 1 0.000004233 0.000002288 -0.000003953 8 1 0.000005502 0.000001267 -0.000001694 9 14 -0.000009321 -0.000000222 -0.000005443 10 6 0.000002252 -0.000019425 0.000002530 11 1 0.000001445 -0.000003341 0.000001253 12 1 -0.000001349 -0.000004069 -0.000000213 13 1 -0.000004744 -0.000002487 0.000001659 14 6 -0.000009708 0.000002592 0.000005272 15 1 -0.000003055 -0.000000916 0.000003515 16 1 -0.000002685 0.000002013 0.000006381 17 1 -0.000004623 0.000000040 0.000003695 18 6 0.000010917 0.000009043 -0.000006956 19 6 -0.000012093 0.000007347 0.000006202 20 6 0.000002726 -0.000002593 0.000003238 21 6 0.000002282 0.000010033 -0.000001472 22 6 -0.000006481 0.000001540 -0.000001158 23 6 0.000000974 -0.000010940 0.000006071 24 1 0.000000013 -0.000002809 -0.000000483 25 1 0.000000534 -0.000001734 0.000000464 26 1 -0.000001008 0.000003506 0.000000748 27 1 -0.000002106 0.000007764 -0.000000448 28 1 0.000000463 0.000005029 0.000000111 29 6 -0.000004168 0.000001012 -0.000011475 30 1 0.000003123 0.000001296 0.000000199 31 1 0.000006270 -0.000002154 0.000000418 32 1 0.000002365 -0.000001155 0.000000979 33 1 0.000003124 -0.000000277 -0.000003003 34 1 -0.000002036 -0.000005586 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709888 RMS 0.000125867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390010 RMS 0.000046909 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-07 DEPred=-1.41D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.95D-03 DXMaxT set to 6.34D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00089 0.00100 0.00157 0.00242 0.00250 Eigenvalues --- 0.00309 0.00827 0.01361 0.01919 0.02007 Eigenvalues --- 0.02086 0.02131 0.02145 0.02161 0.02307 Eigenvalues --- 0.02445 0.02538 0.02631 0.02917 0.03096 Eigenvalues --- 0.03212 0.03804 0.04424 0.04794 0.05255 Eigenvalues --- 0.05342 0.05412 0.05481 0.05697 0.05723 Eigenvalues --- 0.07141 0.07150 0.08785 0.10360 0.11926 Eigenvalues --- 0.12524 0.13453 0.13684 0.14405 0.14754 Eigenvalues --- 0.15287 0.15815 0.15911 0.15961 0.16002 Eigenvalues --- 0.16002 0.16006 0.16031 0.16058 0.16157 Eigenvalues --- 0.16253 0.16448 0.16740 0.16960 0.17320 Eigenvalues --- 0.17449 0.18855 0.19184 0.19719 0.19845 Eigenvalues --- 0.20032 0.21205 0.21999 0.22020 0.23475 Eigenvalues --- 0.27720 0.31026 0.33241 0.33747 0.33852 Eigenvalues --- 0.33882 0.33990 0.34028 0.34058 0.34097 Eigenvalues --- 0.34134 0.34148 0.34231 0.34308 0.34481 Eigenvalues --- 0.34537 0.34801 0.34942 0.35108 0.35126 Eigenvalues --- 0.35127 0.35154 0.35476 0.41264 0.41392 Eigenvalues --- 0.44318 0.45561 0.46143 0.46345 0.59342 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.65171547D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17066 -0.17558 0.00492 Iteration 1 RMS(Cart)= 0.00089175 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52653 0.00000 0.00000 0.00000 0.00000 2.52653 R2 2.83987 0.00000 0.00000 0.00001 0.00001 2.83988 R3 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R4 2.88132 -0.00001 -0.00001 -0.00003 -0.00004 2.88128 R5 2.06526 0.00000 0.00000 -0.00001 -0.00001 2.06525 R6 2.08514 0.00000 -0.00001 0.00001 0.00000 2.08514 R7 2.92238 0.00001 0.00002 0.00001 0.00003 2.92241 R8 3.62145 0.00000 0.00000 0.00001 0.00001 3.62146 R9 2.07170 0.00000 0.00000 -0.00001 0.00000 2.07169 R10 2.07092 0.00000 0.00001 0.00000 0.00000 2.07093 R11 2.07159 0.00000 -0.00001 0.00000 -0.00001 2.07158 R12 3.57903 0.00000 0.00000 0.00000 -0.00001 3.57902 R13 3.58372 0.00000 -0.00001 0.00000 -0.00001 3.58370 R14 3.58152 0.00001 0.00002 0.00003 0.00005 3.58156 R15 2.07188 0.00000 -0.00001 0.00000 0.00000 2.07188 R16 2.07214 0.00000 0.00000 0.00001 0.00001 2.07215 R17 2.07124 0.00000 0.00000 0.00000 0.00000 2.07124 R18 2.07186 0.00000 0.00000 0.00000 0.00000 2.07185 R19 2.07219 0.00000 0.00000 0.00000 0.00000 2.07218 R20 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R21 2.66187 -0.00001 -0.00001 -0.00002 -0.00003 2.66185 R22 2.65788 0.00000 0.00001 0.00001 0.00002 2.65791 R23 2.63632 0.00000 0.00000 0.00001 0.00001 2.63633 R24 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R25 2.63919 0.00000 0.00000 -0.00001 -0.00001 2.63918 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63978 0.00000 0.00000 -0.00001 -0.00001 2.63977 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05526 R32 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R33 2.07651 0.00000 0.00000 0.00000 -0.00001 2.07650 R34 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 A1 2.17949 0.00000 0.00002 -0.00002 0.00000 2.17949 A2 2.08466 0.00000 -0.00002 0.00002 0.00000 2.08466 A3 2.01903 0.00000 0.00000 0.00000 0.00000 2.01903 A4 2.19639 0.00001 -0.00001 0.00003 0.00002 2.19641 A5 2.03512 0.00000 0.00003 -0.00003 0.00000 2.03513 A6 2.05156 0.00000 -0.00002 0.00000 -0.00002 2.05154 A7 1.88304 0.00000 -0.00003 0.00005 0.00002 1.88307 A8 1.96653 0.00005 0.00002 0.00000 0.00002 1.96656 A9 1.95625 -0.00004 0.00004 0.00007 0.00011 1.95636 A10 1.86531 0.00014 0.00000 0.00006 0.00006 1.86537 A11 1.83471 -0.00014 0.00000 -0.00008 -0.00008 1.83463 A12 1.94936 -0.00001 -0.00004 -0.00010 -0.00014 1.94923 A13 1.94903 0.00000 -0.00003 0.00001 -0.00002 1.94901 A14 1.94043 0.00000 0.00000 -0.00001 -0.00001 1.94042 A15 1.93947 0.00000 0.00002 -0.00003 -0.00001 1.93945 A16 1.87499 0.00000 -0.00001 0.00000 -0.00001 1.87498 A17 1.87052 0.00000 0.00002 0.00003 0.00005 1.87057 A18 1.88614 0.00000 0.00000 0.00001 0.00001 1.88615 A19 1.92286 0.00000 0.00003 0.00002 0.00004 1.92290 A20 1.91088 0.00001 0.00005 0.00010 0.00015 1.91103 A21 1.89793 0.00000 -0.00004 -0.00002 -0.00006 1.89787 A22 1.91177 0.00000 -0.00002 -0.00002 -0.00004 1.91173 A23 1.92106 0.00000 0.00001 -0.00001 0.00000 1.92106 A24 1.89910 -0.00001 -0.00003 -0.00006 -0.00009 1.89901 A25 1.94701 -0.00001 0.00000 -0.00006 -0.00007 1.94694 A26 1.92872 0.00000 -0.00003 -0.00001 -0.00004 1.92868 A27 1.95621 0.00001 0.00003 0.00007 0.00010 1.95631 A28 1.87551 0.00000 0.00001 0.00000 0.00002 1.87553 A29 1.88053 0.00000 0.00000 0.00000 0.00000 1.88053 A30 1.87222 0.00000 -0.00001 0.00000 -0.00002 1.87221 A31 1.93203 0.00000 -0.00002 -0.00001 -0.00004 1.93199 A32 1.94723 0.00000 0.00002 -0.00001 0.00001 1.94725 A33 1.95170 0.00000 0.00000 0.00003 0.00003 1.95173 A34 1.87532 0.00000 -0.00001 -0.00001 -0.00003 1.87529 A35 1.87881 0.00000 0.00000 0.00000 0.00000 1.87882 A36 1.87529 0.00000 0.00001 0.00000 0.00001 1.87531 A37 2.10247 0.00000 0.00003 0.00003 0.00006 2.10253 A38 2.13447 0.00000 -0.00002 -0.00002 -0.00005 2.13442 A39 2.04624 0.00000 0.00000 -0.00001 -0.00001 2.04623 A40 2.12256 0.00000 0.00000 0.00001 0.00001 2.12257 A41 2.09173 0.00000 0.00000 0.00001 0.00001 2.09175 A42 2.06889 0.00000 -0.00001 -0.00002 -0.00002 2.06886 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09387 0.00000 -0.00001 -0.00001 -0.00002 2.09385 A45 2.09562 0.00000 0.00001 0.00001 0.00002 2.09564 A46 2.08759 0.00000 0.00000 0.00000 -0.00001 2.08758 A47 2.09743 0.00000 0.00000 0.00001 0.00001 2.09744 A48 2.09817 0.00000 0.00000 0.00000 0.00000 2.09816 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A50 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09564 A51 2.09248 0.00000 0.00001 0.00001 0.00001 2.09249 A52 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A53 2.09062 0.00000 0.00000 -0.00001 -0.00001 2.09061 A54 2.07134 0.00000 0.00000 0.00000 0.00001 2.07134 A55 1.94314 0.00000 -0.00001 0.00000 -0.00001 1.94313 A56 1.94464 0.00000 -0.00001 -0.00002 -0.00003 1.94460 A57 1.94601 0.00000 0.00000 -0.00002 -0.00001 1.94599 A58 1.85838 0.00000 0.00001 0.00001 0.00002 1.85840 A59 1.88402 0.00000 0.00000 0.00001 0.00001 1.88403 A60 1.88393 0.00000 0.00001 0.00001 0.00002 1.88395 D1 -3.13335 -0.00010 0.00007 -0.00005 0.00001 -3.13334 D2 -0.00807 0.00010 -0.00008 0.00007 0.00000 -0.00807 D3 0.00685 -0.00010 0.00013 -0.00005 0.00008 0.00693 D4 3.13214 0.00010 -0.00001 0.00008 0.00006 3.13220 D5 2.10769 0.00000 0.00000 0.00012 0.00012 2.10780 D6 -2.10370 0.00000 0.00000 0.00012 0.00012 -2.10358 D7 0.00245 0.00000 0.00001 0.00011 0.00012 0.00257 D8 -1.03257 0.00000 -0.00006 0.00011 0.00005 -1.03251 D9 1.03923 0.00000 -0.00006 0.00012 0.00006 1.03928 D10 -3.13781 0.00000 -0.00005 0.00010 0.00006 -3.13775 D11 1.22173 0.00039 0.00000 0.00000 0.00000 1.22173 D12 -0.83319 0.00020 0.00001 -0.00010 -0.00010 -0.83329 D13 -3.04971 0.00020 0.00000 -0.00002 -0.00002 -3.04974 D14 -1.90342 0.00019 0.00014 -0.00013 0.00002 -1.90340 D15 2.32484 0.00000 0.00015 -0.00023 -0.00008 2.32476 D16 0.10832 0.00000 0.00015 -0.00015 0.00000 0.10832 D17 1.02351 0.00004 0.00009 0.00000 0.00009 1.02361 D18 3.11746 0.00004 0.00006 0.00000 0.00006 3.11752 D19 -1.06409 0.00004 0.00007 -0.00002 0.00005 -1.06404 D20 -1.04183 -0.00006 0.00011 -0.00010 0.00002 -1.04182 D21 1.05211 -0.00007 0.00008 -0.00010 -0.00002 1.05209 D22 -3.12944 -0.00007 0.00010 -0.00012 -0.00002 -3.12947 D23 -3.03949 0.00002 0.00014 0.00001 0.00015 -3.03934 D24 -0.94555 0.00002 0.00011 0.00001 0.00011 -0.94544 D25 1.15608 0.00002 0.00012 -0.00001 0.00011 1.15619 D26 1.13032 0.00004 0.00030 0.00047 0.00077 1.13109 D27 -0.97321 0.00004 0.00028 0.00042 0.00070 -0.97250 D28 -3.04607 0.00005 0.00031 0.00045 0.00076 -3.04531 D29 -3.11189 -0.00006 0.00029 0.00052 0.00081 -3.11107 D30 1.06777 -0.00006 0.00027 0.00047 0.00074 1.06851 D31 -1.00509 -0.00006 0.00029 0.00050 0.00079 -1.00430 D32 -1.09540 0.00002 0.00027 0.00050 0.00076 -1.09464 D33 3.08426 0.00002 0.00024 0.00045 0.00069 3.08495 D34 1.01139 0.00002 0.00027 0.00048 0.00075 1.01214 D35 -3.12722 0.00000 0.00003 -0.00022 -0.00019 -3.12741 D36 -1.04185 0.00000 0.00002 -0.00026 -0.00024 -1.04209 D37 1.04541 0.00000 0.00001 -0.00023 -0.00022 1.04519 D38 -1.02423 0.00000 0.00010 -0.00010 0.00000 -1.02423 D39 1.06114 0.00000 0.00009 -0.00014 -0.00005 1.06108 D40 -3.13479 0.00000 0.00008 -0.00011 -0.00003 -3.13482 D41 1.06311 0.00000 0.00006 -0.00020 -0.00014 1.06297 D42 -3.13471 0.00000 0.00005 -0.00024 -0.00019 -3.13489 D43 -1.04744 0.00000 0.00004 -0.00020 -0.00017 -1.04761 D44 -3.14131 0.00000 0.00008 0.00030 0.00038 -3.14093 D45 -1.05383 0.00000 0.00006 0.00027 0.00033 -1.05350 D46 1.04702 0.00000 0.00010 0.00028 0.00038 1.04739 D47 1.03161 0.00000 0.00003 0.00023 0.00026 1.03187 D48 3.11909 0.00000 0.00001 0.00020 0.00021 3.11930 D49 -1.06325 0.00000 0.00005 0.00021 0.00026 -1.06299 D50 -1.06917 0.00000 0.00005 0.00029 0.00034 -1.06883 D51 1.01831 0.00000 0.00003 0.00026 0.00029 1.01861 D52 3.11916 0.00000 0.00006 0.00028 0.00034 3.11950 D53 1.11487 0.00000 0.00018 0.00066 0.00084 1.11571 D54 -2.02231 0.00000 0.00016 0.00070 0.00086 -2.02144 D55 -3.06042 0.00000 0.00019 0.00067 0.00086 -3.05956 D56 0.08560 0.00000 0.00017 0.00071 0.00088 0.08647 D57 -0.96538 0.00000 0.00015 0.00060 0.00075 -0.96463 D58 2.18063 0.00000 0.00013 0.00064 0.00077 2.18140 D59 -3.13659 0.00000 -0.00003 0.00003 -0.00001 -3.13660 D60 0.00647 0.00000 0.00004 -0.00006 -0.00002 0.00645 D61 0.00080 0.00000 -0.00002 -0.00001 -0.00003 0.00078 D62 -3.13933 0.00000 0.00006 -0.00010 -0.00004 -3.13937 D63 3.13760 0.00000 -0.00005 0.00014 0.00009 3.13769 D64 -0.00495 0.00000 0.00004 -0.00007 -0.00002 -0.00497 D65 0.00029 0.00000 -0.00007 0.00018 0.00011 0.00040 D66 3.14093 0.00000 0.00002 -0.00003 0.00000 3.14093 D67 -0.00111 0.00000 0.00009 -0.00018 -0.00009 -0.00120 D68 -3.14157 0.00000 0.00003 -0.00003 0.00001 -3.14157 D69 3.13904 0.00000 0.00002 -0.00010 -0.00008 3.13896 D70 -0.00143 0.00000 -0.00004 0.00006 0.00002 -0.00141 D71 0.00030 0.00000 -0.00009 0.00021 0.00012 0.00042 D72 -3.14075 0.00000 -0.00002 0.00010 0.00008 -3.14067 D73 3.14077 0.00000 -0.00003 0.00005 0.00002 3.14079 D74 -0.00028 0.00000 0.00004 -0.00006 -0.00002 -0.00031 D75 0.00076 0.00000 0.00001 -0.00004 -0.00004 0.00073 D76 -3.14080 0.00000 0.00005 -0.00009 -0.00004 -3.14084 D77 -3.14137 0.00000 -0.00006 0.00007 0.00001 -3.14136 D78 0.00025 0.00000 -0.00002 0.00002 0.00001 0.00026 D79 -0.00107 0.00000 0.00007 -0.00015 -0.00008 -0.00115 D80 3.14146 0.00000 -0.00002 0.00005 0.00003 3.14149 D81 3.14050 0.00000 0.00003 -0.00011 -0.00008 3.14042 D82 -0.00016 0.00000 -0.00006 0.00009 0.00003 -0.00012 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003221 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-1.576032D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162598 -0.530735 0.157677 2 6 0 0.132830 0.392839 1.078145 3 6 0 1.244192 0.294195 2.117312 4 1 0 2.209818 0.376960 1.589835 5 6 0 1.250999 -1.064543 2.855794 6 1 0 1.370531 -1.903018 2.159712 7 1 0 2.073017 -1.118205 3.578550 8 1 0 0.311292 -1.224654 3.397132 9 14 0 1.216879 1.766496 3.343746 10 6 0 -0.373019 1.730399 4.372299 11 1 0 -0.418718 2.572578 5.072812 12 1 0 -1.253105 1.795680 3.721470 13 1 0 -0.466522 0.806327 4.954262 14 6 0 1.310721 3.396114 2.378381 15 1 0 1.297096 4.252924 3.062293 16 1 0 2.231908 3.461968 1.787190 17 1 0 0.467521 3.509365 1.686850 18 6 0 2.729098 1.641159 4.479342 19 6 0 4.030264 1.746881 3.950276 20 6 0 5.160140 1.652289 4.763112 21 6 0 5.015710 1.449290 6.137303 22 6 0 3.738296 1.341890 6.687716 23 6 0 2.612615 1.436457 5.865985 24 1 0 1.627388 1.349492 6.318352 25 1 0 3.617131 1.184496 7.756736 26 1 0 5.893724 1.375913 6.774056 27 1 0 6.152169 1.737817 4.326308 28 1 0 4.169675 1.907746 2.882373 29 6 0 -1.257799 -0.406276 -0.863821 30 1 0 -0.859722 -0.467431 -1.886153 31 1 0 -1.991821 -1.218124 -0.766069 32 1 0 -1.791968 0.545335 -0.765868 33 1 0 0.417617 -1.454392 0.118948 34 1 0 -0.471484 1.303400 1.069354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336985 0.000000 3 C 2.549458 1.524705 0.000000 4 H 2.916050 2.139149 1.103411 0.000000 5 C 3.092417 2.556228 1.546471 2.144742 0.000000 6 H 2.870852 2.823589 2.201251 2.495488 1.096293 7 H 4.128616 3.507080 2.194776 2.491831 1.095888 8 H 3.346665 2.832991 2.194344 3.071790 1.096235 9 Si 4.163084 2.862699 1.916392 2.448049 2.872986 10 C 4.787488 3.591156 3.124584 4.030503 3.570563 11 H 5.818480 4.583976 4.085496 4.884779 4.575125 12 H 4.393408 3.297870 3.326300 4.306794 3.898821 13 H 4.988721 3.943917 3.352180 4.320477 3.294480 14 C 4.745770 3.478175 3.113596 3.247379 4.486530 15 H 5.783675 4.493620 4.070298 4.245503 5.321675 16 H 4.932611 3.785291 3.334568 3.091393 4.753251 17 H 4.365527 3.193004 3.335540 3.585662 4.785488 18 C 5.635230 4.457247 3.098135 3.196420 3.484467 19 C 6.095198 5.027182 3.637616 3.280608 4.101989 20 C 7.369340 6.359171 4.917248 4.516698 5.128394 21 C 8.154220 7.110112 5.631955 5.449990 5.591128 22 C 7.833588 6.735531 5.311008 5.408856 5.163448 23 C 6.645031 5.491985 4.150891 4.423827 4.143701 24 H 6.685299 5.532510 4.348475 4.862501 4.237752 25 H 8.658757 7.574342 6.182765 6.376779 5.888633 26 H 9.170104 8.160744 6.668847 6.437796 6.547022 27 H 7.899373 6.970795 5.572427 4.988221 5.834133 28 H 5.669105 4.674003 3.427436 2.802678 4.165799 29 C 1.502802 2.518663 3.954463 4.319520 4.534635 30 H 2.160377 3.242265 4.586312 4.713551 5.224724 31 H 2.161450 3.241985 4.590509 5.074283 4.863883 32 H 2.160025 2.669922 4.194528 4.646717 4.996777 33 H 1.091463 2.100815 2.781050 2.954546 2.887357 34 H 2.071381 1.092883 2.249502 2.884194 3.430083 6 7 8 9 10 6 H 0.000000 7 H 1.767065 0.000000 8 H 1.764476 1.774237 0.000000 9 Si 3.858871 3.018213 3.125687 0.000000 10 C 4.597524 3.837665 3.186153 1.893938 0.000000 11 H 5.631920 4.697174 4.214236 2.512890 1.096391 12 H 4.796137 4.424279 3.416863 2.498869 1.096536 13 H 4.304048 3.470686 2.674796 2.519827 1.096053 14 C 5.303979 4.732925 4.836136 1.896414 3.096013 15 H 6.222192 5.451386 5.575643 2.503592 3.296746 16 H 5.446450 4.920590 5.314612 2.515506 4.057926 17 H 5.507532 5.250766 5.035912 2.518815 3.329094 18 C 4.448323 2.975896 3.902543 1.895282 3.105246 19 C 4.858195 3.489659 4.792363 2.878089 4.423491 20 C 5.811974 4.313833 5.801210 4.192488 5.547494 21 C 6.351892 4.668907 6.065481 4.726066 5.677382 22 C 6.052979 4.300248 5.399948 4.209509 4.734449 23 C 5.141141 3.471286 4.298004 2.901499 3.351345 24 H 5.285744 3.714112 4.109971 3.031616 2.816708 25 H 6.775443 5.014375 5.978187 5.057116 5.260582 26 H 7.245884 5.570430 7.023540 5.813128 6.720578 27 H 6.388574 5.035423 6.614790 5.032230 6.525354 28 H 4.783238 3.746601 4.996401 2.991960 4.784078 29 C 4.276694 5.597843 4.613840 5.343089 5.724087 30 H 4.837764 6.235980 5.464226 6.054300 6.650982 31 H 4.509400 5.950513 4.757795 6.007853 6.141427 32 H 4.955285 6.048094 4.988701 5.237683 5.460636 33 H 2.296526 3.849964 3.287945 4.627339 5.372057 34 H 3.855259 4.316796 3.524536 2.870172 3.331887 11 12 13 14 15 11 H 0.000000 12 H 1.768021 0.000000 13 H 1.770870 1.765590 0.000000 14 C 3.305923 3.307337 4.062111 0.000000 15 H 3.132055 3.602234 4.309168 1.096378 0.000000 16 H 4.314179 4.320100 4.936020 1.096553 1.767872 17 H 3.623221 3.168114 4.342215 1.096370 1.770005 18 C 3.335939 4.056622 3.336836 3.083131 3.298480 19 C 4.662113 5.288546 4.702522 3.547779 3.813000 20 C 5.662729 6.498869 5.693111 4.852411 4.957741 21 C 5.650480 6.727130 5.645162 5.625528 5.580693 22 C 4.626367 5.823970 4.579540 5.355681 5.251406 23 C 3.332998 4.435288 3.272520 4.206967 4.186140 24 H 2.689583 3.903860 2.557387 4.451102 4.375035 25 H 5.041656 6.354221 4.967202 6.255996 6.069235 26 H 6.646289 7.782779 6.639940 6.663864 6.571405 27 H 6.665631 7.430159 6.713350 5.475764 5.612061 28 H 5.127707 5.488460 5.196169 3.262341 3.712673 29 C 6.694867 5.086603 5.995550 5.618482 6.606816 30 H 7.606795 6.059856 6.969099 6.150126 7.170825 31 H 7.136989 5.455889 6.256766 6.487337 7.443501 32 H 6.331328 4.689343 5.877483 5.257368 6.159818 33 H 6.438689 5.131515 5.410436 5.424950 6.481529 34 H 4.200152 2.808379 3.916583 3.044546 3.974843 16 17 18 19 20 16 H 0.000000 17 H 1.767873 0.000000 18 C 3.287890 4.050053 0.000000 19 C 3.294624 4.574120 1.408588 0.000000 20 C 4.550340 5.910397 2.447574 1.395088 0.000000 21 C 5.542915 6.688532 2.830944 2.417178 1.396592 22 C 5.547890 6.356459 2.446417 2.782596 2.412900 23 C 4.569924 5.134544 1.406503 2.403338 2.784384 24 H 5.035814 5.240339 2.163514 3.396986 3.871795 25 H 6.537675 7.222782 3.426143 3.869896 3.400219 26 H 6.529115 7.737890 3.918026 3.403503 2.158338 27 H 4.978781 6.513090 3.427853 2.154986 1.087306 28 H 2.714770 4.207185 2.167174 1.088912 2.140901 29 C 5.845445 4.981455 6.974004 7.468282 8.780092 30 H 6.204176 5.508432 7.605610 7.929631 9.216544 31 H 6.801638 5.866373 7.614257 8.203699 9.484813 32 H 5.587167 4.461680 7.010927 7.588420 8.951356 33 H 5.499571 5.205736 5.825668 6.162665 7.328796 34 H 3.533134 2.475745 4.688905 5.363033 6.743943 21 22 23 24 25 21 C 0.000000 22 C 1.395090 0.000000 23 C 2.418397 1.396904 0.000000 24 H 3.394623 2.142993 1.087599 0.000000 25 H 2.156085 1.087317 2.155800 2.460742 0.000000 26 H 1.087081 2.157425 3.404986 4.290686 2.487001 27 H 2.157426 3.399968 3.871674 4.959100 4.301211 28 H 3.394190 3.871293 3.398307 4.310548 4.958610 29 C 9.582055 9.221863 7.979102 7.936665 10.030429 30 H 10.127703 9.895789 8.705031 8.763608 10.759014 31 H 10.192013 9.744066 8.498928 8.359447 10.481943 32 H 9.737319 9.315268 8.010988 7.907265 10.114428 33 H 8.111376 7.873678 6.797313 6.910711 8.691170 34 H 7.470924 7.020664 5.704126 5.653262 7.839133 26 27 28 29 30 26 H 0.000000 27 H 2.487817 0.000000 28 H 4.289567 2.458476 0.000000 29 C 10.614031 9.297430 6.989002 0.000000 30 H 11.135806 9.624158 7.326332 1.098802 0.000000 31 H 11.214470 10.049600 7.813209 1.098837 1.760619 32 H 10.798619 9.511130 7.120886 1.095671 1.774772 33 H 9.071319 7.795971 5.746166 2.207125 2.574124 34 H 8.547793 7.393866 5.019227 2.697860 3.467217 31 32 33 34 31 H 0.000000 32 H 1.774748 0.000000 33 H 2.577687 3.108709 0.000000 34 H 3.469623 2.384613 3.049458 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050631 0.2920486 0.2820384 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.8120557521 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000062 -0.000022 -0.000016 Rot= 1.000000 -0.000013 -0.000015 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937045455 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301296 -0.000207864 0.000308023 2 6 0.000465056 0.000426195 -0.000447325 3 6 -0.000148513 -0.000704912 0.000080418 4 1 -0.000007698 0.000495830 0.000057763 5 6 0.000005022 -0.000004851 0.000000652 6 1 0.000004837 0.000001473 -0.000002503 7 1 0.000003925 0.000000952 -0.000003257 8 1 0.000004153 -0.000000824 -0.000002950 9 14 0.000001314 -0.000002328 0.000000870 10 6 -0.000001942 -0.000018776 -0.000001351 11 1 -0.000001131 -0.000002358 0.000002301 12 1 -0.000001571 -0.000002855 0.000001714 13 1 -0.000000697 -0.000002371 0.000000459 14 6 -0.000008389 0.000002013 0.000001917 15 1 -0.000005371 -0.000000851 0.000004540 16 1 -0.000003666 0.000001584 0.000003808 17 1 -0.000003591 0.000000533 0.000003018 18 6 -0.000002267 0.000002169 0.000002133 19 6 -0.000002783 0.000003626 0.000001179 20 6 -0.000000324 0.000005480 0.000001119 21 6 -0.000000208 0.000003541 0.000000348 22 6 -0.000000760 -0.000000400 -0.000000074 23 6 -0.000000559 0.000000158 0.000000537 24 1 -0.000000544 -0.000004092 0.000000529 25 1 -0.000000485 -0.000001858 0.000000037 26 1 -0.000000762 0.000003561 0.000000267 27 1 -0.000001517 0.000007044 0.000000714 28 1 -0.000001313 0.000005406 0.000000644 29 6 0.000002756 0.000000548 -0.000005366 30 1 0.000002079 0.000000953 -0.000000635 31 1 0.000003534 -0.000002222 -0.000002104 32 1 0.000000706 -0.000001735 0.000000153 33 1 0.000005039 0.000000790 -0.000004792 34 1 -0.000003034 -0.000003560 -0.000002788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704912 RMS 0.000125347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387339 RMS 0.000046517 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 15 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-08 DEPred=-1.58D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.27D-03 DXMaxT set to 6.34D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00088 0.00098 0.00157 0.00237 0.00252 Eigenvalues --- 0.00294 0.00804 0.01364 0.01930 0.02009 Eigenvalues --- 0.02087 0.02132 0.02145 0.02167 0.02306 Eigenvalues --- 0.02475 0.02613 0.02643 0.02911 0.03103 Eigenvalues --- 0.03218 0.03830 0.04399 0.04801 0.05230 Eigenvalues --- 0.05284 0.05403 0.05479 0.05618 0.05704 Eigenvalues --- 0.07142 0.07149 0.08832 0.10327 0.11945 Eigenvalues --- 0.12511 0.13272 0.13689 0.14272 0.14779 Eigenvalues --- 0.15186 0.15535 0.15922 0.15957 0.16002 Eigenvalues --- 0.16003 0.16007 0.16027 0.16054 0.16189 Eigenvalues --- 0.16245 0.16508 0.16753 0.16898 0.17159 Eigenvalues --- 0.17422 0.18823 0.19203 0.19777 0.19843 Eigenvalues --- 0.20044 0.21242 0.21996 0.22020 0.23470 Eigenvalues --- 0.27727 0.30937 0.33239 0.33742 0.33859 Eigenvalues --- 0.33883 0.33998 0.34037 0.34058 0.34097 Eigenvalues --- 0.34133 0.34158 0.34266 0.34321 0.34474 Eigenvalues --- 0.34531 0.34797 0.34939 0.35111 0.35127 Eigenvalues --- 0.35127 0.35153 0.35472 0.41271 0.41392 Eigenvalues --- 0.44359 0.45561 0.46136 0.46345 0.59320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.28161609D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23839 -0.23500 -0.01333 0.00994 Iteration 1 RMS(Cart)= 0.00022662 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52653 0.00000 0.00000 0.00001 0.00000 2.52654 R2 2.83988 0.00000 0.00000 0.00001 0.00001 2.83989 R3 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R4 2.88128 0.00000 0.00000 -0.00001 -0.00002 2.88126 R5 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R6 2.08514 0.00000 0.00000 0.00000 0.00000 2.08515 R7 2.92241 0.00000 0.00000 0.00001 0.00001 2.92242 R8 3.62146 0.00000 0.00000 -0.00001 0.00000 3.62145 R9 2.07169 0.00000 0.00000 0.00000 0.00000 2.07169 R10 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 R11 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R12 3.57902 0.00000 0.00000 0.00000 0.00000 3.57902 R13 3.58370 0.00000 0.00000 0.00000 0.00000 3.58370 R14 3.58156 0.00000 0.00001 0.00000 0.00001 3.58157 R15 2.07188 0.00000 0.00000 0.00001 0.00001 2.07189 R16 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R17 2.07124 0.00000 0.00000 -0.00001 -0.00001 2.07123 R18 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R19 2.07218 0.00000 0.00000 0.00000 0.00000 2.07219 R20 2.07184 0.00000 0.00000 0.00000 0.00000 2.07183 R21 2.66185 0.00000 -0.00001 0.00000 0.00000 2.66184 R22 2.65791 0.00000 0.00000 0.00000 0.00000 2.65791 R23 2.63633 0.00000 0.00000 0.00000 0.00000 2.63634 R24 2.05775 0.00000 0.00000 0.00000 0.00000 2.05775 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63976 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05526 0.00000 0.00000 0.00000 0.00000 2.05526 R32 2.07644 0.00000 0.00000 0.00000 0.00000 2.07643 R33 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 R34 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 A1 2.17949 0.00000 0.00000 -0.00001 -0.00001 2.17948 A2 2.08466 0.00000 0.00000 0.00002 0.00001 2.08468 A3 2.01903 0.00000 0.00000 -0.00001 -0.00001 2.01903 A4 2.19641 0.00000 -0.00001 0.00000 -0.00001 2.19641 A5 2.03513 0.00000 -0.00001 -0.00002 -0.00003 2.03510 A6 2.05154 0.00000 0.00002 0.00002 0.00003 2.05157 A7 1.88307 0.00000 0.00002 0.00000 0.00001 1.88308 A8 1.96656 0.00004 0.00000 0.00000 0.00001 1.96657 A9 1.95636 -0.00004 0.00002 0.00002 0.00004 1.95640 A10 1.86537 0.00013 0.00003 -0.00002 0.00001 1.86538 A11 1.83463 -0.00013 -0.00005 0.00002 -0.00003 1.83460 A12 1.94923 0.00000 -0.00003 -0.00002 -0.00005 1.94918 A13 1.94901 0.00000 -0.00001 0.00001 0.00000 1.94901 A14 1.94042 0.00000 0.00000 -0.00001 -0.00001 1.94041 A15 1.93945 0.00000 -0.00001 0.00000 -0.00002 1.93944 A16 1.87498 0.00000 0.00000 0.00000 0.00001 1.87499 A17 1.87057 0.00000 0.00001 0.00000 0.00001 1.87058 A18 1.88615 0.00000 0.00000 0.00000 0.00001 1.88616 A19 1.92290 0.00000 0.00001 0.00001 0.00001 1.92292 A20 1.91103 0.00000 0.00003 0.00000 0.00003 1.91106 A21 1.89787 0.00000 -0.00001 0.00000 0.00000 1.89787 A22 1.91173 0.00000 -0.00001 0.00000 -0.00001 1.91172 A23 1.92106 0.00000 0.00000 0.00000 0.00000 1.92105 A24 1.89901 0.00000 -0.00002 -0.00001 -0.00003 1.89897 A25 1.94694 -0.00001 -0.00002 -0.00004 -0.00006 1.94688 A26 1.92868 0.00000 -0.00001 0.00001 0.00000 1.92868 A27 1.95631 0.00000 0.00003 0.00003 0.00006 1.95637 A28 1.87553 0.00000 0.00000 -0.00002 -0.00002 1.87551 A29 1.88053 0.00000 0.00000 0.00000 0.00000 1.88053 A30 1.87221 0.00000 0.00000 0.00002 0.00002 1.87222 A31 1.93199 0.00000 -0.00001 0.00000 -0.00001 1.93198 A32 1.94725 0.00000 0.00000 -0.00002 -0.00002 1.94723 A33 1.95173 0.00000 0.00001 0.00002 0.00003 1.95176 A34 1.87529 0.00000 -0.00001 0.00000 -0.00001 1.87529 A35 1.87882 0.00000 0.00000 0.00001 0.00001 1.87883 A36 1.87531 0.00000 0.00000 0.00000 0.00000 1.87531 A37 2.10253 0.00000 0.00001 -0.00001 0.00000 2.10252 A38 2.13442 0.00000 -0.00001 0.00001 0.00001 2.13443 A39 2.04623 0.00000 0.00000 0.00000 0.00000 2.04622 A40 2.12257 0.00000 0.00000 0.00000 0.00000 2.12258 A41 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A42 2.06886 0.00000 -0.00001 0.00000 -0.00001 2.06885 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A45 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A46 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 A47 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A48 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A51 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A52 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A53 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A54 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 A55 1.94313 0.00000 0.00000 0.00000 0.00001 1.94314 A56 1.94460 0.00000 -0.00001 0.00000 -0.00001 1.94460 A57 1.94599 0.00000 0.00000 0.00000 -0.00001 1.94599 A58 1.85840 0.00000 0.00001 0.00000 0.00000 1.85840 A59 1.88403 0.00000 0.00000 0.00000 0.00001 1.88404 A60 1.88395 0.00000 0.00000 -0.00001 0.00000 1.88395 D1 -3.13334 -0.00010 -0.00004 0.00001 -0.00003 -3.13337 D2 -0.00807 0.00010 0.00003 -0.00002 0.00001 -0.00806 D3 0.00693 -0.00010 -0.00004 -0.00001 -0.00005 0.00689 D4 3.13220 0.00010 0.00004 -0.00005 -0.00001 3.13219 D5 2.10780 0.00000 -0.00002 0.00007 0.00005 2.10786 D6 -2.10358 0.00000 -0.00001 0.00007 0.00005 -2.10353 D7 0.00257 0.00000 -0.00002 0.00006 0.00004 0.00261 D8 -1.03251 0.00000 -0.00002 0.00009 0.00007 -1.03245 D9 1.03928 0.00000 -0.00002 0.00009 0.00007 1.03935 D10 -3.13775 0.00000 -0.00002 0.00008 0.00006 -3.13769 D11 1.22173 0.00039 0.00000 0.00000 0.00000 1.22173 D12 -0.83329 0.00020 -0.00006 0.00003 -0.00003 -0.83332 D13 -3.04974 0.00020 -0.00004 0.00003 -0.00001 -3.04974 D14 -1.90340 0.00019 -0.00008 0.00004 -0.00004 -1.90344 D15 2.32476 0.00000 -0.00013 0.00006 -0.00007 2.32470 D16 0.10832 0.00000 -0.00011 0.00007 -0.00005 0.10827 D17 1.02361 0.00004 -0.00002 -0.00005 -0.00007 1.02354 D18 3.11752 0.00004 -0.00002 -0.00004 -0.00006 3.11745 D19 -1.06404 0.00004 -0.00002 -0.00005 -0.00007 -1.06411 D20 -1.04182 -0.00006 -0.00007 -0.00003 -0.00010 -1.04191 D21 1.05209 -0.00006 -0.00007 -0.00003 -0.00009 1.05200 D22 -3.12947 -0.00006 -0.00007 -0.00003 -0.00010 -3.12957 D23 -3.03934 0.00002 -0.00001 -0.00003 -0.00005 -3.03939 D24 -0.94544 0.00002 -0.00001 -0.00003 -0.00004 -0.94548 D25 1.15619 0.00002 -0.00002 -0.00003 -0.00005 1.15614 D26 1.13109 0.00004 0.00016 0.00000 0.00016 1.13126 D27 -0.97250 0.00004 0.00014 0.00000 0.00014 -0.97236 D28 -3.04531 0.00004 0.00016 0.00001 0.00017 -3.04515 D29 -3.11107 -0.00006 0.00016 0.00002 0.00018 -3.11089 D30 1.06851 -0.00006 0.00015 0.00001 0.00016 1.06867 D31 -1.00430 -0.00006 0.00016 0.00002 0.00018 -1.00411 D32 -1.09464 0.00002 0.00016 0.00000 0.00016 -1.09448 D33 3.08495 0.00002 0.00015 -0.00001 0.00014 3.08509 D34 1.01214 0.00002 0.00016 0.00000 0.00016 1.01230 D35 -3.12741 0.00000 -0.00006 -0.00008 -0.00013 -3.12754 D36 -1.04209 0.00000 -0.00007 -0.00012 -0.00019 -1.04228 D37 1.04519 0.00000 -0.00006 -0.00006 -0.00013 1.04506 D38 -1.02423 0.00000 -0.00002 -0.00007 -0.00009 -1.02432 D39 1.06108 0.00000 -0.00003 -0.00011 -0.00015 1.06094 D40 -3.13482 0.00000 -0.00002 -0.00006 -0.00008 -3.13490 D41 1.06297 0.00000 -0.00005 -0.00009 -0.00014 1.06284 D42 -3.13489 0.00000 -0.00007 -0.00013 -0.00020 -3.13509 D43 -1.04761 0.00000 -0.00006 -0.00007 -0.00013 -1.04774 D44 -3.14093 0.00000 0.00006 0.00002 0.00007 -3.14086 D45 -1.05350 0.00000 0.00004 0.00000 0.00004 -1.05346 D46 1.04739 0.00000 0.00005 0.00000 0.00005 1.04745 D47 1.03187 0.00000 0.00003 0.00001 0.00004 1.03191 D48 3.11930 0.00000 0.00002 -0.00001 0.00001 3.11931 D49 -1.06299 0.00000 0.00003 -0.00001 0.00002 -1.06297 D50 -1.06883 0.00000 0.00005 0.00002 0.00007 -1.06876 D51 1.01861 0.00000 0.00004 0.00000 0.00004 1.01864 D52 3.11950 0.00000 0.00005 0.00000 0.00005 3.11954 D53 1.11571 0.00000 0.00023 0.00000 0.00023 1.11594 D54 -2.02144 0.00000 0.00023 0.00002 0.00025 -2.02120 D55 -3.05956 0.00000 0.00023 0.00001 0.00024 -3.05932 D56 0.08647 0.00000 0.00023 0.00003 0.00026 0.08673 D57 -0.96463 0.00000 0.00021 0.00000 0.00021 -0.96443 D58 2.18140 0.00000 0.00021 0.00002 0.00023 2.18163 D59 -3.13660 0.00000 -0.00001 0.00002 0.00002 -3.13658 D60 0.00645 0.00000 0.00000 0.00002 0.00002 0.00647 D61 0.00078 0.00000 -0.00001 0.00001 0.00000 0.00078 D62 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13936 D63 3.13769 0.00000 0.00001 -0.00004 -0.00003 3.13766 D64 -0.00497 0.00000 0.00001 -0.00001 -0.00001 -0.00498 D65 0.00040 0.00000 0.00001 -0.00002 -0.00001 0.00039 D66 3.14093 0.00000 0.00001 0.00000 0.00001 3.14094 D67 -0.00120 0.00000 0.00000 0.00001 0.00001 -0.00119 D68 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14157 D69 3.13896 0.00000 -0.00001 0.00002 0.00001 3.13897 D70 -0.00141 0.00000 0.00000 0.00000 -0.00001 -0.00141 D71 0.00042 0.00000 0.00001 -0.00002 -0.00001 0.00041 D72 -3.14067 0.00000 0.00001 -0.00002 -0.00001 -3.14069 D73 3.14079 0.00000 0.00001 0.00000 0.00000 3.14080 D74 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D75 0.00073 0.00000 -0.00001 0.00001 0.00000 0.00073 D76 -3.14084 0.00000 -0.00001 0.00000 0.00000 -3.14085 D77 -3.14136 0.00000 0.00000 0.00001 0.00000 -3.14136 D78 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D79 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D80 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D81 3.14042 0.00000 0.00000 0.00002 0.00002 3.14043 D82 -0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000865 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.917125D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5028 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5247 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0929 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1034 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5465 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9164 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0963 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0962 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8939 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8964 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8953 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0964 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.8754 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.4424 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.8451 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6042 -DE/DX = 0.0 ! ! A6 A(3,2,34) 117.5444 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.8918 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.6755 -DE/DX = 0.0 ! ! A9 A(2,3,9) 112.0911 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.8777 -DE/DX = 0.0001 ! ! A11 A(4,3,9) 105.1163 -DE/DX = -0.0001 ! ! A12 A(5,3,9) 111.6825 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.67 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.1777 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1225 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.4286 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1756 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0687 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.1741 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.4937 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.7399 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5342 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.0685 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8052 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5514 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.5052 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.0883 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.46 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7466 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2695 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.695 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5691 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.8258 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4465 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6482 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4472 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4659 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2935 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2402 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6146 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8483 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5371 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.96 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9689 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0711 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6098 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1744 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2158 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0377 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0712 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8911 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5378 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7831 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6791 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3333 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4176 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4973 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4784 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9471 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9425 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.5272 -DE/DX = -0.0001 ! ! D2 D(29,1,2,34) -0.4626 -DE/DX = 0.0001 ! ! D3 D(33,1,2,3) 0.3973 -DE/DX = -0.0001 ! ! D4 D(33,1,2,34) 179.4619 -DE/DX = 0.0001 ! ! D5 D(2,1,29,30) 120.7683 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.5265 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.1471 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.1587 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.5465 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.78 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 70.0 -DE/DX = 0.0004 ! ! D12 D(1,2,3,5) -47.744 -DE/DX = 0.0002 ! ! D13 D(1,2,3,9) -174.737 -DE/DX = 0.0002 ! ! D14 D(34,2,3,4) -109.0568 -DE/DX = 0.0002 ! ! D15 D(34,2,3,5) 133.1992 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 6.2062 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.6484 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 178.6206 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -60.9651 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -59.6917 -DE/DX = -0.0001 ! ! D21 D(4,3,5,7) 60.2804 -DE/DX = -0.0001 ! ! D22 D(4,3,5,8) -179.3053 -DE/DX = -0.0001 ! ! D23 D(9,3,5,6) -174.1416 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.1694 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 66.2449 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 64.8069 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -55.7204 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -174.4836 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -178.2515 -DE/DX = -0.0001 ! ! D30 D(4,3,9,14) 61.2212 -DE/DX = -0.0001 ! ! D31 D(4,3,9,18) -57.542 -DE/DX = -0.0001 ! ! D32 D(5,3,9,10) -62.7182 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 176.7545 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 57.9913 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -179.1873 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.7073 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.8851 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.6843 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.7957 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.6119 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.9038 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.6162 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.0238 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.9622 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -60.361 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.0112 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.1217 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.7229 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.905 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.2394 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.3618 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.7339 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.9255 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.8201 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -175.3 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 4.9545 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -55.2694 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 124.985 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.7137 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.3694 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0444 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8725 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.7763 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2847 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.023 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.962 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0686 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9985 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8494 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0805 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0243 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9474 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9542 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0175 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0417 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9571 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9866 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0146 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0662 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9942 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9326 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00761623 RMS(Int)= 0.00511987 Iteration 2 RMS(Cart)= 0.00013314 RMS(Int)= 0.00511970 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00511970 Iteration 1 RMS(Cart)= 0.00466747 RMS(Int)= 0.00310160 Iteration 2 RMS(Cart)= 0.00284789 RMS(Int)= 0.00345217 Iteration 3 RMS(Cart)= 0.00173294 RMS(Int)= 0.00394261 Iteration 4 RMS(Cart)= 0.00105275 RMS(Int)= 0.00430835 Iteration 5 RMS(Cart)= 0.00063889 RMS(Int)= 0.00454878 Iteration 6 RMS(Cart)= 0.00038749 RMS(Int)= 0.00470024 Iteration 7 RMS(Cart)= 0.00023493 RMS(Int)= 0.00479392 Iteration 8 RMS(Cart)= 0.00014240 RMS(Int)= 0.00485134 Iteration 9 RMS(Cart)= 0.00008630 RMS(Int)= 0.00488636 Iteration 10 RMS(Cart)= 0.00005230 RMS(Int)= 0.00490766 Iteration 11 RMS(Cart)= 0.00003169 RMS(Int)= 0.00492060 Iteration 12 RMS(Cart)= 0.00001921 RMS(Int)= 0.00492846 Iteration 13 RMS(Cart)= 0.00001164 RMS(Int)= 0.00493322 Iteration 14 RMS(Cart)= 0.00000705 RMS(Int)= 0.00493610 Iteration 15 RMS(Cart)= 0.00000427 RMS(Int)= 0.00493785 Iteration 16 RMS(Cart)= 0.00000259 RMS(Int)= 0.00493891 Iteration 17 RMS(Cart)= 0.00000157 RMS(Int)= 0.00493956 Iteration 18 RMS(Cart)= 0.00000095 RMS(Int)= 0.00493994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172572 -0.529830 0.165958 2 6 0 0.156684 0.404699 1.063698 3 6 0 1.260565 0.288801 2.109042 4 1 0 2.228747 0.410826 1.593865 5 6 0 1.262695 -1.071030 2.845557 6 1 0 1.392622 -1.908118 2.149664 7 1 0 2.076473 -1.123459 3.577678 8 1 0 0.317253 -1.234582 3.375778 9 14 0 1.222562 1.760247 3.336220 10 6 0 -0.371672 1.717798 4.357799 11 1 0 -0.423345 2.559336 5.058676 12 1 0 -1.249138 1.780495 3.703185 13 1 0 -0.464500 0.793013 4.938727 14 6 0 1.314763 3.390812 2.372300 15 1 0 1.295122 4.247117 3.056701 16 1 0 2.238281 3.460328 1.785176 17 1 0 0.474188 3.501521 1.677174 18 6 0 2.730252 1.639684 4.478345 19 6 0 4.033317 1.750706 3.955069 20 6 0 5.159976 1.659688 4.772771 21 6 0 5.010295 1.455025 6.146153 22 6 0 3.730891 1.342398 6.690879 23 6 0 2.608470 1.433427 5.864304 24 1 0 1.621604 1.342398 6.312282 25 1 0 3.605639 1.183672 7.759232 26 1 0 5.885782 1.384408 6.786686 27 1 0 6.153579 1.749279 4.340380 28 1 0 4.176805 1.912957 2.887915 29 6 0 -1.277089 -0.399201 -0.844699 30 1 0 -0.893375 -0.490849 -1.870285 31 1 0 -2.029429 -1.190635 -0.721473 32 1 0 -1.786665 0.567094 -0.759906 33 1 0 0.384491 -1.468095 0.139210 34 1 0 -0.439397 1.320696 1.057351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337046 0.000000 3 C 2.549435 1.524707 0.000000 4 H 2.947895 2.138822 1.103482 0.000000 5 C 3.087578 2.564382 1.546479 2.166999 0.000000 6 H 2.878298 2.838307 2.201258 2.526958 1.096295 7 H 4.129216 3.512968 2.194783 2.512514 1.095894 8 H 3.322582 2.838792 2.194346 3.088105 1.096241 9 Si 4.152279 2.852711 1.916394 2.422632 2.873759 10 C 4.760568 3.585316 3.124602 4.013687 3.568697 11 H 5.791764 4.575887 4.085490 4.863600 4.573859 12 H 4.359883 3.291814 3.326418 4.291958 3.895642 13 H 4.961297 3.943667 3.352193 4.311351 3.292297 14 C 4.738307 3.459835 3.113634 3.212732 4.487173 15 H 5.773193 4.475743 4.070322 4.210543 5.322436 16 H 4.935123 3.767020 3.334577 3.055512 4.754932 17 H 4.353603 3.172927 3.335636 3.554970 4.784881 18 C 5.632926 4.450646 3.098138 3.175188 3.488222 19 C 6.103091 5.019965 3.637738 3.259914 4.107257 20 C 7.379213 6.353357 4.917335 4.500800 5.134177 21 C 8.158706 7.105777 5.631945 5.436054 5.596374 22 C 7.830508 6.731968 5.310913 5.394795 5.167507 23 C 6.637750 5.487745 4.150784 4.407556 4.146836 24 H 6.670952 5.529276 4.348291 4.847670 4.239296 25 H 8.652674 7.571807 6.182621 6.364343 5.892136 26 H 9.176165 8.156898 6.668833 6.425509 6.552451 27 H 7.914564 6.964717 5.572562 4.973843 5.840325 28 H 5.682723 4.665188 3.427679 2.779549 4.171093 29 C 1.502814 2.518718 3.954443 4.346679 4.529883 30 H 2.160408 3.242359 4.591554 4.749842 5.217702 31 H 2.161508 3.242070 4.585260 5.104658 4.855521 32 H 2.160038 2.669927 4.194511 4.657058 4.998140 33 H 1.091501 2.100936 2.781084 3.007930 2.872841 34 H 2.071286 1.092887 2.249607 2.869616 3.437317 6 7 8 9 10 6 H 0.000000 7 H 1.767078 0.000000 8 H 1.764490 1.774251 0.000000 9 Si 3.859241 3.017155 3.128922 0.000000 10 C 4.597375 3.830763 3.186774 1.893940 0.000000 11 H 5.631894 4.690994 4.215975 2.512849 1.096397 12 H 4.795642 4.416830 3.413424 2.498875 1.096538 13 H 4.303938 3.461483 2.676768 2.519871 1.096049 14 C 5.304177 4.734108 4.836969 1.896414 3.096005 15 H 6.222471 5.452065 5.577371 2.503581 3.296742 16 H 5.446852 4.924464 5.316253 2.515491 4.057913 17 H 5.507355 5.250682 5.033940 2.518835 3.329098 18 C 4.449596 2.978857 3.911473 1.895287 3.105248 19 C 4.860016 3.497497 4.801735 2.878092 4.423484 20 C 5.814025 4.322285 5.812087 4.192496 5.547496 21 C 6.353756 4.674715 6.077302 4.726077 5.677397 22 C 6.054419 4.302275 5.411436 4.209519 4.734471 23 C 5.142252 3.471217 4.308214 2.901510 3.351369 24 H 5.286366 3.710177 4.118884 3.031629 2.816750 25 H 6.776714 5.014638 5.989666 5.057126 5.260612 26 H 7.247841 5.576556 7.035760 5.813140 6.720594 27 H 6.390814 5.045507 6.625450 5.032235 6.525351 28 H 4.785113 3.755927 5.004114 2.991964 4.784066 29 C 4.286070 5.597172 4.588269 5.328373 5.689239 30 H 4.836778 6.237026 5.435066 6.054116 6.628675 31 H 4.524228 5.945220 4.721898 5.978966 6.083268 32 H 4.969923 6.049498 4.977589 5.220853 5.432975 33 H 2.291696 3.847679 3.245677 4.620111 5.340242 34 H 3.869712 4.319205 3.532289 2.854567 3.324941 11 12 13 14 15 11 H 0.000000 12 H 1.768017 0.000000 13 H 1.770869 1.765600 0.000000 14 C 3.305902 3.307259 4.062128 0.000000 15 H 3.132034 3.602141 4.309190 1.096380 0.000000 16 H 4.314145 4.320033 4.936039 1.096555 1.767870 17 H 3.623236 3.168044 4.342221 1.096369 1.770012 18 C 3.335823 4.056629 3.336951 3.083096 3.298390 19 C 4.661939 5.288541 4.702671 3.547625 3.812722 20 C 5.662560 6.498873 5.693276 4.852289 4.957498 21 C 5.650358 6.727148 5.645309 5.625494 5.580591 22 C 4.626306 5.823996 4.579647 5.355725 5.251439 23 C 3.332958 4.435316 3.272608 4.207032 4.186211 24 H 2.689662 3.903905 2.557401 4.451247 4.375247 25 H 5.041643 6.354256 4.967282 6.256085 6.069347 26 H 6.646169 7.782798 6.640089 6.663833 6.571305 27 H 6.665439 7.430156 6.713526 5.475592 5.611741 28 H 5.127513 5.488448 5.196327 3.262085 3.712262 29 C 6.658202 5.043323 5.960679 5.606334 6.589800 30 H 7.585188 6.029025 6.942254 6.159765 7.177259 31 H 7.074738 5.386471 6.198527 6.461016 7.409210 32 H 6.299489 4.656228 5.854364 5.234783 6.132411 33 H 6.408896 5.091562 5.372966 5.427806 6.481100 34 H 4.188686 2.804912 3.917162 3.015220 3.945871 16 17 18 19 20 16 H 0.000000 17 H 1.767876 0.000000 18 C 3.287846 4.050039 0.000000 19 C 3.294450 4.574010 1.408589 0.000000 20 C 4.550201 5.910303 2.447580 1.395091 0.000000 21 C 5.542870 6.688511 2.830950 2.417179 1.396592 22 C 5.547921 6.356506 2.446419 2.782594 2.412901 23 C 4.569973 5.134611 1.406505 2.403338 2.784389 24 H 5.035931 5.240477 2.163517 3.396988 3.871801 25 H 6.537749 7.222869 3.426145 3.869895 3.400221 26 H 6.529074 7.737870 3.918033 3.403506 2.158339 27 H 4.978585 6.512949 3.427859 2.154989 1.087307 28 H 2.714454 4.206994 2.167178 1.088913 2.140900 29 C 5.845514 4.964115 6.967828 7.473974 8.788105 30 H 6.227477 5.513049 7.614128 7.951832 9.241107 31 H 6.791767 5.834204 7.596274 8.202343 9.486760 32 H 5.572112 4.434148 6.999446 7.583147 8.947630 33 H 5.516801 5.202928 5.830006 6.183477 7.352426 34 H 3.503957 2.444343 4.674572 5.346667 6.728464 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418402 1.396904 0.000000 24 H 3.394630 2.142996 1.087601 0.000000 25 H 2.156088 1.087318 2.155800 2.460742 0.000000 26 H 1.087083 2.157429 3.404992 4.290693 2.487005 27 H 2.157429 3.399973 3.871680 4.959108 4.301216 28 H 3.394189 3.871292 3.398310 4.310554 4.958610 29 C 9.583389 9.214009 7.966606 7.915678 10.018689 30 H 10.144113 9.901422 8.705724 8.754445 10.759774 31 H 10.184376 9.723194 8.471615 8.319856 10.455318 32 H 9.730402 9.303693 7.996743 7.888804 10.101129 33 H 8.125641 7.875381 6.792761 6.894645 8.687485 34 H 7.457418 7.009165 5.692889 5.644686 7.829194 26 27 28 29 30 26 H 0.000000 27 H 2.487823 0.000000 28 H 4.289567 2.458471 0.000000 29 C 10.617251 9.312134 7.001674 0.000000 30 H 11.154224 9.656609 7.357002 1.098847 0.000000 31 H 11.209544 10.061167 7.821593 1.098895 1.760707 32 H 10.792845 9.510938 7.119053 1.095711 1.774867 33 H 9.087899 7.828391 5.776551 2.207138 2.574107 34 H 8.534473 7.377621 5.001105 2.697697 3.472585 31 32 33 34 31 H 0.000000 32 H 1.774831 0.000000 33 H 2.577745 3.108749 0.000000 34 H 3.463987 2.384422 3.049447 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2109305 0.2920085 0.2823505 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.1362809116 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005888 -0.001146 -0.003616 Rot= 1.000000 -0.000096 0.000209 -0.000187 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936956928 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033572 -0.000153979 0.000022357 2 6 -0.001253246 -0.002005296 0.001454228 3 6 -0.000901317 0.003478061 0.000685902 4 1 0.000444192 -0.002745480 -0.000100171 5 6 0.001307166 0.000480611 -0.001907409 6 1 0.000097290 -0.000220136 0.000094340 7 1 0.000006969 0.000029989 -0.000095915 8 1 0.000015536 0.000389567 -0.000226956 9 14 -0.000862748 -0.000219370 0.001031396 10 6 0.000041233 0.000277506 0.000173931 11 1 -0.000100872 -0.000016003 0.000062482 12 1 0.000017668 -0.000010013 -0.000005110 13 1 0.000026235 -0.000016151 -0.000012460 14 6 0.000029989 -0.000077893 -0.000123339 15 1 0.000016854 -0.000057950 0.000029109 16 1 0.000010651 0.000061188 -0.000022812 17 1 0.000044066 0.000050638 0.000042935 18 6 0.000023112 0.000053143 -0.000019448 19 6 -0.000002791 -0.000012112 0.000044727 20 6 0.000014165 -0.000000240 -0.000008079 21 6 0.000002273 0.000005501 -0.000007752 22 6 -0.000004324 -0.000005246 -0.000006344 23 6 0.000002396 -0.000015131 0.000013521 24 1 -0.000000520 0.000004711 0.000006170 25 1 -0.000000505 -0.000001190 0.000000173 26 1 -0.000000893 0.000005656 -0.000001349 27 1 -0.000000974 0.000006301 0.000002544 28 1 0.000021899 0.000018996 -0.000008643 29 6 0.000112580 0.000073734 -0.000136368 30 1 -0.000053192 0.000008961 0.000006629 31 1 0.000056191 0.000010069 0.000027528 32 1 0.000000293 -0.000020384 -0.000017845 33 1 0.000015115 0.000149284 -0.000087251 34 1 0.000909082 0.000472656 -0.000910722 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478061 RMS 0.000615925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001609906 RMS 0.000315577 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 16 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00088 0.00098 0.00157 0.00237 0.00252 Eigenvalues --- 0.00294 0.00804 0.01363 0.01930 0.02009 Eigenvalues --- 0.02087 0.02132 0.02145 0.02167 0.02306 Eigenvalues --- 0.02476 0.02614 0.02646 0.02913 0.03103 Eigenvalues --- 0.03219 0.03766 0.04409 0.04819 0.05229 Eigenvalues --- 0.05282 0.05402 0.05480 0.05626 0.05702 Eigenvalues --- 0.07142 0.07149 0.08831 0.10334 0.11946 Eigenvalues --- 0.12527 0.13276 0.13689 0.14269 0.14779 Eigenvalues --- 0.15177 0.15535 0.15923 0.15957 0.16002 Eigenvalues --- 0.16003 0.16007 0.16027 0.16054 0.16189 Eigenvalues --- 0.16248 0.16500 0.16751 0.16900 0.17158 Eigenvalues --- 0.17421 0.18819 0.19211 0.19776 0.19843 Eigenvalues --- 0.20044 0.21246 0.21996 0.22020 0.23470 Eigenvalues --- 0.27725 0.30936 0.33238 0.33742 0.33859 Eigenvalues --- 0.33883 0.33998 0.34037 0.34058 0.34097 Eigenvalues --- 0.34132 0.34157 0.34266 0.34321 0.34474 Eigenvalues --- 0.34531 0.34797 0.34939 0.35111 0.35127 Eigenvalues --- 0.35127 0.35153 0.35472 0.41271 0.41392 Eigenvalues --- 0.44360 0.45561 0.46136 0.46345 0.59320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.50247446D-04 EMin= 8.75761904D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03238498 RMS(Int)= 0.00104891 Iteration 2 RMS(Cart)= 0.00136858 RMS(Int)= 0.00011107 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00011106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011106 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000385 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000421 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52665 0.00005 0.00000 -0.00004 -0.00004 2.52661 R2 2.83991 0.00001 0.00000 0.00024 0.00024 2.84015 R3 2.06264 -0.00012 0.00000 -0.00103 -0.00103 2.06161 R4 2.88128 -0.00017 0.00000 -0.00096 -0.00096 2.88031 R5 2.06526 -0.00009 0.00000 -0.00023 -0.00023 2.06502 R6 2.08528 0.00013 0.00000 0.00045 0.00045 2.08573 R7 2.92242 -0.00161 0.00000 0.00008 0.00008 2.92250 R8 3.62146 0.00080 0.00000 0.00041 0.00041 3.62186 R9 2.07170 0.00012 0.00000 0.00014 0.00014 2.07184 R10 2.07094 -0.00006 0.00000 -0.00021 -0.00021 2.07073 R11 2.07160 -0.00018 0.00000 -0.00023 -0.00023 2.07136 R12 3.57903 0.00012 0.00000 -0.00057 -0.00057 3.57846 R13 3.58370 0.00003 0.00000 0.00021 0.00021 3.58391 R14 3.58157 0.00006 0.00000 0.00024 0.00024 3.58181 R15 2.07189 0.00004 0.00000 -0.00016 -0.00016 2.07173 R16 2.07216 -0.00001 0.00000 0.00006 0.00006 2.07221 R17 2.07123 0.00000 0.00000 0.00005 0.00005 2.07129 R18 2.07186 -0.00003 0.00000 0.00004 0.00004 2.07190 R19 2.07219 0.00003 0.00000 -0.00001 -0.00001 2.07218 R20 2.07184 -0.00006 0.00000 -0.00008 -0.00008 2.07176 R21 2.66185 0.00003 0.00000 -0.00015 -0.00015 2.66170 R22 2.65791 0.00002 0.00000 0.00011 0.00011 2.65802 R23 2.63634 0.00000 0.00000 0.00004 0.00004 2.63638 R24 2.05775 0.00001 0.00000 0.00001 0.00001 2.05776 R25 2.63918 -0.00001 0.00000 -0.00004 -0.00004 2.63914 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63634 0.00000 0.00000 0.00003 0.00003 2.63637 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63977 0.00000 0.00000 -0.00003 -0.00003 2.63973 R30 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07652 -0.00003 0.00000 -0.00003 -0.00003 2.07649 R33 2.07661 -0.00004 0.00000 -0.00011 -0.00011 2.07650 R34 2.07059 -0.00002 0.00000 -0.00012 -0.00012 2.07047 A1 2.17947 0.00000 0.00000 -0.00095 -0.00096 2.17852 A2 2.08472 0.00001 0.00000 0.00214 0.00214 2.08686 A3 2.01899 -0.00001 0.00000 -0.00118 -0.00119 2.01781 A4 2.19629 0.00007 0.00000 0.00619 0.00550 2.20178 A5 2.03489 -0.00007 0.00000 -0.00004 -0.00074 2.03414 A6 2.05169 0.00002 0.00000 -0.00451 -0.00521 2.04649 A7 1.88256 0.00025 0.00000 -0.00166 -0.00237 1.88018 A8 1.97616 -0.00050 0.00000 -0.00548 -0.00557 1.97059 A9 1.94584 0.00048 0.00000 0.01217 0.01209 1.95792 A10 1.89481 -0.00140 0.00000 -0.03604 -0.03609 1.85872 A11 1.80437 0.00104 0.00000 0.03563 0.03558 1.83994 A12 1.95003 0.00019 0.00000 -0.00277 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2.09564 0.00000 0.00000 -0.00008 -0.00008 2.09556 A51 2.09249 0.00000 0.00000 0.00009 0.00009 2.09258 A52 2.12123 0.00000 0.00000 -0.00004 -0.00004 2.12119 A53 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A54 2.07134 -0.00001 0.00000 0.00004 0.00004 2.07138 A55 1.94311 0.00008 0.00000 -0.00077 -0.00077 1.94235 A56 1.94461 -0.00009 0.00000 0.00034 0.00034 1.94495 A57 1.94595 0.00003 0.00000 0.00069 0.00069 1.94665 A58 1.85841 0.00000 0.00000 0.00000 0.00000 1.85841 A59 1.88407 -0.00004 0.00000 -0.00044 -0.00044 1.88364 A60 1.88396 0.00002 0.00000 0.00013 0.00013 1.88409 D1 3.12772 0.00038 0.00000 0.03757 0.03762 -3.11784 D2 0.01403 -0.00025 0.00000 -0.03380 -0.03386 -0.01983 D3 -0.01521 0.00028 0.00000 0.04279 0.04285 0.02764 D4 -3.12889 -0.00035 0.00000 -0.02858 -0.02863 3.12566 D5 2.10786 -0.00004 0.00000 0.00528 0.00528 2.11313 D6 -2.10353 -0.00004 0.00000 0.00500 0.00500 -2.09853 D7 0.00261 -0.00006 0.00000 0.00589 0.00589 0.00850 D8 -1.03244 0.00006 0.00000 0.00023 0.00023 -1.03221 D9 1.03936 0.00006 0.00000 -0.00005 -0.00005 1.03931 D10 -3.13769 0.00003 0.00000 0.00084 0.00084 -3.13685 D11 1.30899 -0.00118 0.00000 0.00000 0.00001 1.30900 D12 -0.78806 0.00071 0.00000 0.04972 0.04973 -0.73833 D13 -3.00471 0.00045 0.00000 0.04781 0.04781 -2.95690 D14 -1.86075 -0.00054 0.00000 0.07205 0.07201 -1.78874 D15 2.32539 0.00135 0.00000 0.12177 0.12172 2.44711 D16 0.10873 0.00109 0.00000 0.11986 0.11981 0.22854 D17 1.03367 -0.00047 0.00000 -0.00067 -0.00057 1.03310 D18 3.12758 -0.00038 0.00000 -0.00407 -0.00398 3.12360 D19 -1.05399 -0.00049 0.00000 -0.00363 -0.00353 -1.05752 D20 -1.05638 0.00049 0.00000 0.02963 0.02954 -1.02684 D21 1.03753 0.00058 0.00000 0.02622 0.02613 1.06367 D22 3.13915 0.00047 0.00000 0.02667 0.02658 -3.11746 D23 -3.03507 -0.00006 0.00000 0.00911 0.00911 -3.02596 D24 -0.94115 0.00003 0.00000 0.00571 0.00571 -0.93545 D25 1.16046 -0.00008 0.00000 0.00615 0.00615 1.16661 D26 1.14060 -0.00042 0.00000 -0.00759 -0.00772 1.13289 D27 -0.96302 -0.00048 0.00000 -0.00912 -0.00925 -0.97226 D28 -3.03580 -0.00041 0.00000 -0.00746 -0.00759 -3.04339 D29 -3.12451 0.00066 0.00000 0.01560 0.01575 -3.10876 D30 1.05505 0.00061 0.00000 0.01407 0.01422 1.06928 D31 -1.01773 0.00068 0.00000 0.01573 0.01588 -1.00185 D32 -1.09019 -0.00030 0.00000 -0.00784 -0.00788 -1.09807 D33 3.08937 -0.00036 0.00000 -0.00937 -0.00941 3.07997 D34 1.01659 -0.00029 0.00000 -0.00772 -0.00775 1.00884 D35 -3.12754 0.00000 0.00000 -0.00093 -0.00092 -3.12847 D36 -1.04228 0.00003 0.00000 -0.00033 -0.00033 -1.04261 D37 1.04506 -0.00001 0.00000 -0.00184 -0.00184 1.04322 D38 -1.02432 0.00000 0.00000 0.00249 0.00249 -1.02184 D39 1.06094 0.00003 0.00000 0.00308 0.00308 1.06402 D40 -3.13490 -0.00001 0.00000 0.00157 0.00157 -3.13333 D41 1.06283 -0.00002 0.00000 0.00100 0.00100 1.06384 D42 -3.13509 0.00001 0.00000 0.00160 0.00160 -3.13349 D43 -1.04775 -0.00003 0.00000 0.00009 0.00009 -1.04766 D44 -3.14086 0.00015 0.00000 0.00736 0.00736 -3.13350 D45 -1.05346 0.00011 0.00000 0.00587 0.00587 -1.04759 D46 1.04745 0.00016 0.00000 0.00845 0.00845 1.05590 D47 1.03191 -0.00010 0.00000 0.00569 0.00569 1.03760 D48 3.11931 -0.00013 0.00000 0.00420 0.00420 3.12351 D49 -1.06297 -0.00008 0.00000 0.00678 0.00678 -1.05619 D50 -1.06876 0.00000 0.00000 0.00539 0.00539 -1.06337 D51 1.01864 -0.00004 0.00000 0.00390 0.00390 1.02255 D52 3.11954 0.00001 0.00000 0.00649 0.00649 3.12603 D53 1.11594 -0.00014 0.00000 -0.00755 -0.00755 1.10839 D54 -2.02120 -0.00013 0.00000 -0.00801 -0.00800 -2.02920 D55 -3.05932 0.00010 0.00000 -0.00815 -0.00815 -3.06747 D56 0.08673 0.00011 0.00000 -0.00861 -0.00861 0.07812 D57 -0.96443 0.00003 0.00000 -0.00877 -0.00877 -0.97320 D58 2.18163 0.00004 0.00000 -0.00923 -0.00923 2.17240 D59 -3.13658 0.00001 0.00000 -0.00062 -0.00062 -3.13720 D60 0.00647 0.00001 0.00000 -0.00019 -0.00019 0.00628 D61 0.00078 0.00000 0.00000 -0.00019 -0.00019 0.00059 D62 -3.13936 0.00000 0.00000 0.00024 0.00024 -3.13912 D63 3.13766 -0.00001 0.00000 0.00005 0.00005 3.13771 D64 -0.00498 -0.00001 0.00000 0.00077 0.00077 -0.00421 D65 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D66 3.14094 0.00000 0.00000 0.00033 0.00033 3.14127 D67 -0.00119 0.00000 0.00000 0.00077 0.00077 -0.00042 D68 -3.14157 0.00000 0.00000 0.00023 0.00023 -3.14134 D69 3.13897 0.00000 0.00000 0.00034 0.00034 3.13932 D70 -0.00141 0.00000 0.00000 -0.00019 -0.00019 -0.00160 D71 0.00041 0.00000 0.00000 -0.00076 -0.00076 -0.00035 D72 -3.14069 0.00000 0.00000 -0.00012 -0.00012 -3.14080 D73 3.14080 0.00000 0.00000 -0.00023 -0.00023 3.14057 D74 -0.00030 0.00000 0.00000 0.00042 0.00042 0.00011 D75 0.00073 0.00000 0.00000 0.00020 0.00020 0.00092 D76 -3.14085 0.00000 0.00000 0.00044 0.00044 -3.14041 D77 -3.14136 0.00000 0.00000 -0.00045 -0.00045 3.14138 D78 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00004 D79 -0.00114 0.00000 0.00000 0.00039 0.00039 -0.00075 D80 3.14148 0.00000 0.00000 -0.00032 -0.00032 3.14116 D81 3.14043 0.00000 0.00000 0.00015 0.00015 3.14058 D82 -0.00013 0.00000 0.00000 -0.00056 -0.00056 -0.00069 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.149346 0.001800 NO RMS Displacement 0.032514 0.001200 NO Predicted change in Energy=-2.891708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198286 -0.551246 0.191183 2 6 0 0.155337 0.403949 1.057320 3 6 0 1.260355 0.305733 2.102530 4 1 0 2.227630 0.393083 1.578173 5 6 0 1.278418 -1.057193 2.833170 6 1 0 1.420136 -1.891065 2.135604 7 1 0 2.093914 -1.102409 3.563694 8 1 0 0.335712 -1.234441 3.363606 9 14 0 1.217692 1.768472 3.340254 10 6 0 -0.375910 1.713495 4.361667 11 1 0 -0.430788 2.548908 5.069461 12 1 0 -1.252672 1.778338 3.706270 13 1 0 -0.466251 0.783432 4.934559 14 6 0 1.306754 3.408911 2.392715 15 1 0 1.291666 4.256807 3.087656 16 1 0 2.227785 3.484536 1.802452 17 1 0 0.462918 3.530334 1.703419 18 6 0 2.727453 1.641548 4.479157 19 6 0 4.029787 1.750421 3.953821 20 6 0 5.157677 1.655431 4.769403 21 6 0 5.009931 1.447905 6.142544 22 6 0 3.731216 1.337327 6.689342 23 6 0 2.607561 1.433016 5.865000 24 1 0 1.621263 1.343214 6.314470 25 1 0 3.607567 1.176802 7.757617 26 1 0 5.886362 1.374079 6.781428 27 1 0 6.150694 1.743672 4.335392 28 1 0 4.171807 1.914525 2.886749 29 6 0 -1.275131 -0.411589 -0.847920 30 1 0 -0.875955 -0.568075 -1.859650 31 1 0 -2.068598 -1.158559 -0.706910 32 1 0 -1.736984 0.581490 -0.817517 33 1 0 0.310421 -1.516007 0.216433 34 1 0 -0.375605 1.355785 0.978321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337027 0.000000 3 C 2.552507 1.524196 0.000000 4 H 2.949673 2.136775 1.103721 0.000000 5 C 3.068669 2.559275 1.546522 2.139934 0.000000 6 H 2.862722 2.833638 2.202850 2.485982 1.096369 7 H 4.114826 3.508434 2.193784 2.489311 1.095785 8 H 3.288796 2.834751 2.194862 3.068543 1.096117 9 Si 4.159656 2.863967 1.916608 2.452876 2.871446 10 C 4.749056 3.593862 3.124557 4.033577 3.570688 11 H 5.784688 4.587120 4.085888 4.889158 4.574533 12 H 4.346784 3.299753 3.325034 4.308158 3.899866 13 H 4.934854 3.945042 3.351082 4.321422 3.293570 14 C 4.774383 3.484083 3.117061 3.256795 4.487860 15 H 5.807485 4.500891 4.072154 4.252403 5.320106 16 H 4.976901 3.786856 3.336278 3.099578 4.752996 17 H 4.402652 3.207231 3.345631 3.601700 4.794453 18 C 5.635159 4.456052 3.095987 3.197529 3.477381 19 C 6.109969 5.021361 3.630999 3.276254 4.087614 20 C 7.383485 6.353674 4.911518 4.512498 5.114291 21 C 8.157256 7.107491 5.628996 5.448608 5.581368 22 C 7.825200 6.736303 5.311138 5.410768 5.159458 23 C 6.633422 5.494195 4.152339 4.427493 4.142434 24 H 6.662911 5.537941 4.352823 4.868566 4.242517 25 H 8.644166 7.576884 6.184511 6.379966 5.887771 26 H 9.173938 8.157893 6.665838 6.436034 6.537046 27 H 7.921532 6.963111 5.564958 4.981644 5.817267 28 H 5.695947 4.664834 3.417567 2.794097 4.147973 29 C 1.502942 2.518190 3.955805 4.336215 4.526349 30 H 2.159961 3.243009 4.585436 4.730189 5.186821 31 H 2.161820 3.240343 4.595544 5.107521 4.872879 32 H 2.160592 2.669722 4.193657 4.636054 5.010533 33 H 1.090956 2.101755 2.788991 3.028968 2.827515 34 H 2.070699 1.092763 2.245622 2.839622 3.463916 6 7 8 9 10 6 H 0.000000 7 H 1.765049 0.000000 8 H 1.764970 1.774469 0.000000 9 Si 3.858028 3.009925 3.129844 0.000000 10 C 4.601520 3.829635 3.192626 1.893640 0.000000 11 H 5.634430 4.687598 4.220332 2.513310 1.096312 12 H 4.803687 4.417993 3.423043 2.497351 1.096567 13 H 4.306453 3.462674 2.680084 2.519479 1.096077 14 C 5.307420 4.726820 4.842135 1.896524 3.095572 15 H 6.222478 5.439799 5.580664 2.502217 3.297324 16 H 5.446133 4.915278 5.318448 2.515949 4.057757 17 H 5.522193 5.251960 5.047325 2.520530 3.327283 18 C 4.436290 2.961207 3.903356 1.895412 3.106420 19 C 4.834937 3.469647 4.785807 2.878310 4.424689 20 C 5.786514 4.294888 5.794736 4.192699 5.548892 21 C 6.331739 4.653786 6.063481 4.726169 5.678851 22 C 6.041534 4.289842 5.404068 4.209522 4.735827 23 C 5.134968 3.462402 4.305067 2.901485 3.352579 24 H 5.288094 3.710962 4.123657 3.031448 2.817667 25 H 6.767843 5.007489 5.985521 5.057141 5.261997 26 H 7.224405 5.556030 7.021082 5.813235 6.722090 27 H 6.358346 5.015293 6.605115 5.032437 6.526727 28 H 4.755883 3.725290 4.985880 2.992289 4.785136 29 C 4.284242 5.593750 4.583542 5.339254 5.697752 30 H 4.794203 6.206310 5.403201 6.073039 6.645328 31 H 4.559354 5.963867 4.728167 5.978858 6.066659 32 H 4.980146 6.058573 5.007542 5.236993 5.473381 33 H 2.248411 3.815241 3.159845 4.622683 5.299405 34 H 3.886647 4.338824 3.592330 2.878825 3.402203 11 12 13 14 15 11 H 0.000000 12 H 1.768491 0.000000 13 H 1.770978 1.765499 0.000000 14 C 3.305091 3.306789 4.061731 0.000000 15 H 3.132302 3.605433 4.308788 1.096403 0.000000 16 H 4.314714 4.318473 4.935979 1.096552 1.767617 17 H 3.618307 3.166094 4.341554 1.096326 1.769378 18 C 3.338600 4.056779 3.338188 3.081428 3.292011 19 C 4.666794 5.288330 4.702263 3.550007 3.811760 20 C 5.667387 6.499071 5.693525 4.853138 4.953935 21 C 5.653773 6.727913 5.647064 5.623192 5.572052 22 C 4.627550 5.825147 4.583099 5.350746 5.238979 23 C 3.333117 4.436301 3.276584 4.201551 4.173610 24 H 2.686012 3.905322 2.564220 4.443668 4.360044 25 H 5.041544 6.355877 4.971961 6.249658 6.054615 26 H 6.649620 7.783689 6.641948 6.661393 6.562416 27 H 6.671070 7.430129 6.713049 5.478209 5.610958 28 H 5.133279 5.487725 5.194659 3.268912 3.717776 29 C 6.670297 5.053408 5.959818 5.635962 6.623529 30 H 7.610935 6.052027 6.939431 6.217977 7.242507 31 H 7.056500 5.363512 6.177784 6.470120 7.417297 32 H 6.342980 4.704429 5.894228 5.250165 6.158819 33 H 6.373760 5.047270 5.305785 5.475737 6.521667 34 H 4.261927 2.896464 3.998453 3.007685 3.955378 16 17 18 19 20 16 H 0.000000 17 H 1.768237 0.000000 18 C 3.288011 4.049735 0.000000 19 C 3.298901 4.577658 1.408512 0.000000 20 C 4.553316 5.912383 2.447534 1.395110 0.000000 21 C 5.542977 6.687127 2.830912 2.417169 1.396571 22 C 5.545493 6.352202 2.446428 2.782601 2.412912 23 C 4.566975 5.130010 1.406564 2.403348 2.784401 24 H 5.031047 5.233264 2.163570 3.396980 3.871813 25 H 6.534020 7.216734 3.426207 3.869907 3.400199 26 H 6.529121 7.736237 3.917997 3.403508 2.158330 27 H 4.983533 6.516920 3.427780 2.154968 1.087306 28 H 2.723941 4.215088 2.167126 1.088918 2.140901 29 C 5.871515 5.006886 6.972360 7.474835 8.786803 30 H 6.282344 5.593300 7.618887 7.952243 9.235422 31 H 6.805449 5.848417 7.598552 8.208220 9.493555 32 H 5.568779 4.459862 7.007830 7.575468 8.938868 33 H 5.585443 5.263073 5.829495 6.202524 7.367729 34 H 3.462428 2.440810 4.686841 5.330742 6.714112 21 22 23 24 25 21 C 0.000000 22 C 1.395109 0.000000 23 C 2.418395 1.396887 0.000000 24 H 3.394642 2.143004 1.087600 0.000000 25 H 2.156058 1.087322 2.155842 2.460848 0.000000 26 H 1.087085 2.157425 3.404973 4.290696 2.486920 27 H 2.157456 3.400010 3.871692 4.959120 4.301216 28 H 3.394170 3.871304 3.398338 4.310562 4.958625 29 C 9.582605 9.215885 7.971272 7.922643 10.020928 30 H 10.136218 9.896556 8.706863 8.758159 10.753529 31 H 10.188927 9.724805 8.471879 8.317074 10.455667 32 H 9.732111 9.318016 8.015997 7.919804 10.121835 33 H 8.123359 7.857601 6.773471 6.861451 8.659784 34 H 7.462016 7.034350 5.725809 5.697555 7.864894 26 27 28 29 30 26 H 0.000000 27 H 2.487884 0.000000 28 H 4.289558 2.458405 0.000000 29 C 10.615203 9.308853 7.001978 0.000000 30 H 11.143119 9.648653 7.360129 1.098830 0.000000 31 H 11.214760 10.069981 7.829488 1.098834 1.760647 32 H 10.792941 9.493082 7.100167 1.095646 1.774518 33 H 9.085311 7.854942 5.814588 2.206028 2.572194 34 H 8.537483 7.349351 4.963188 2.695907 3.464919 31 32 33 34 31 H 0.000000 32 H 1.774817 0.000000 33 H 2.576832 3.108121 0.000000 34 H 3.468163 2.382838 3.049310 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076272 0.2921894 0.2820913 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.9836362631 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.007214 0.002967 0.003278 Rot= 1.000000 -0.000380 -0.000439 -0.000473 Ang= -0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937245894 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001153598 -0.000651504 0.001001818 2 6 0.001773497 0.001144272 -0.001411345 3 6 -0.000657697 -0.002224680 0.000214269 4 1 -0.000006039 0.001587975 0.000194412 5 6 0.000090615 0.000025921 -0.000086125 6 1 0.000003350 0.000029015 -0.000019694 7 1 -0.000041143 0.000027634 -0.000000276 8 1 -0.000013908 -0.000005222 -0.000003941 9 14 0.000081820 0.000012106 0.000055041 10 6 -0.000030174 -0.000138773 -0.000046856 11 1 -0.000002514 0.000036081 0.000012825 12 1 0.000005459 0.000024523 0.000005397 13 1 0.000016781 0.000020428 -0.000001672 14 6 0.000003341 0.000013766 -0.000012838 15 1 -0.000004825 -0.000003483 0.000012945 16 1 -0.000015186 -0.000006917 -0.000010940 17 1 -0.000010512 0.000001505 -0.000003456 18 6 -0.000104766 0.000016609 0.000103149 19 6 0.000025093 0.000058853 -0.000012168 20 6 -0.000005878 -0.000050782 -0.000021148 21 6 -0.000000391 0.000064424 0.000022222 22 6 0.000019874 0.000023222 0.000010387 23 6 0.000013256 -0.000052232 -0.000053346 24 1 -0.000010980 0.000011156 0.000012407 25 1 -0.000007632 -0.000011433 -0.000005877 26 1 -0.000001681 -0.000010753 -0.000004852 27 1 0.000000324 0.000005438 0.000007504 28 1 -0.000003342 -0.000005756 -0.000004704 29 6 0.000060930 0.000033551 -0.000027957 30 1 -0.000013629 -0.000012955 0.000004905 31 1 -0.000000347 -0.000010262 -0.000007343 32 1 -0.000017326 0.000010170 0.000020324 33 1 -0.000012516 -0.000027587 0.000037254 34 1 0.000019745 0.000065690 0.000019675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224680 RMS 0.000411893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312996 RMS 0.000160757 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 16 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-04 DEPred=-2.89D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.0662D+00 6.8181D-01 Trust test= 9.99D-01 RLast= 2.27D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00098 0.00157 0.00237 0.00252 Eigenvalues --- 0.00293 0.00826 0.01365 0.01934 0.02010 Eigenvalues --- 0.02087 0.02132 0.02145 0.02167 0.02306 Eigenvalues --- 0.02473 0.02609 0.02632 0.02907 0.03103 Eigenvalues --- 0.03213 0.03800 0.04399 0.04807 0.05226 Eigenvalues --- 0.05282 0.05402 0.05478 0.05617 0.05707 Eigenvalues --- 0.07137 0.07152 0.08840 0.10321 0.11955 Eigenvalues --- 0.12512 0.13276 0.13684 0.14265 0.14779 Eigenvalues --- 0.15188 0.15532 0.15920 0.15957 0.16002 Eigenvalues --- 0.16004 0.16008 0.16028 0.16055 0.16190 Eigenvalues --- 0.16248 0.16506 0.16745 0.16909 0.17136 Eigenvalues --- 0.17431 0.18832 0.19219 0.19783 0.19843 Eigenvalues --- 0.20045 0.21241 0.21996 0.22020 0.23470 Eigenvalues --- 0.27633 0.30939 0.33242 0.33740 0.33859 Eigenvalues --- 0.33883 0.33999 0.34037 0.34058 0.34097 Eigenvalues --- 0.34134 0.34159 0.34266 0.34319 0.34474 Eigenvalues --- 0.34532 0.34796 0.34939 0.35111 0.35127 Eigenvalues --- 0.35127 0.35153 0.35474 0.41271 0.41392 Eigenvalues --- 0.44359 0.45561 0.46136 0.46345 0.59321 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.21253081D-06 EMin= 8.75712507D-04 Quartic linear search produced a step of 0.04499. Iteration 1 RMS(Cart)= 0.00412405 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52661 0.00010 0.00000 0.00015 0.00015 2.52677 R2 2.84015 -0.00001 0.00001 -0.00001 0.00000 2.84015 R3 2.06161 0.00002 -0.00005 0.00005 0.00001 2.06161 R4 2.88031 -0.00018 -0.00004 -0.00072 -0.00077 2.87955 R5 2.06502 0.00005 -0.00001 0.00020 0.00019 2.06521 R6 2.08573 0.00003 0.00002 0.00004 0.00006 2.08579 R7 2.92250 -0.00012 0.00000 -0.00006 -0.00005 2.92245 R8 3.62186 0.00003 0.00002 0.00006 0.00008 3.62195 R9 2.07184 -0.00001 0.00001 -0.00005 -0.00004 2.07179 R10 2.07073 -0.00003 -0.00001 -0.00009 -0.00010 2.07063 R11 2.07136 0.00001 -0.00001 0.00002 0.00001 2.07137 R12 3.57846 -0.00001 -0.00003 0.00000 -0.00002 3.57844 R13 3.58391 0.00001 0.00001 0.00007 0.00008 3.58399 R14 3.58181 -0.00002 0.00001 -0.00024 -0.00023 3.58158 R15 2.07173 0.00004 -0.00001 0.00014 0.00013 2.07186 R16 2.07221 -0.00001 0.00000 -0.00007 -0.00007 2.07214 R17 2.07129 -0.00002 0.00000 -0.00005 -0.00005 2.07124 R18 2.07190 0.00000 0.00000 -0.00002 -0.00002 2.07188 R19 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R20 2.07176 0.00001 0.00000 0.00006 0.00006 2.07181 R21 2.66170 0.00003 -0.00001 0.00013 0.00012 2.66182 R22 2.65802 -0.00003 0.00001 -0.00010 -0.00010 2.65792 R23 2.63638 0.00000 0.00000 -0.00002 -0.00002 2.63636 R24 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R25 2.63914 0.00000 0.00000 0.00002 0.00002 2.63916 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63637 0.00000 0.00000 -0.00002 -0.00001 2.63636 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63973 0.00001 0.00000 0.00004 0.00004 2.63977 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05527 0.00001 0.00000 0.00004 0.00004 2.05531 R32 2.07649 -0.00001 0.00000 -0.00002 -0.00002 2.07647 R33 2.07650 0.00001 -0.00001 0.00002 0.00002 2.07652 R34 2.07047 0.00002 -0.00001 0.00006 0.00006 2.07053 A1 2.17852 -0.00005 -0.00004 -0.00034 -0.00039 2.17813 A2 2.08686 0.00001 0.00010 0.00018 0.00028 2.08713 A3 2.01781 0.00003 -0.00005 0.00016 0.00011 2.01791 A4 2.20178 0.00014 0.00025 0.00093 0.00115 2.20293 A5 2.03414 0.00001 -0.00003 -0.00025 -0.00032 2.03383 A6 2.04649 -0.00012 -0.00023 -0.00067 -0.00094 2.04555 A7 1.88018 0.00004 -0.00011 0.00055 0.00041 1.88059 A8 1.97059 0.00013 -0.00025 -0.00040 -0.00066 1.96994 A9 1.95792 -0.00021 0.00054 -0.00104 -0.00050 1.95742 A10 1.85872 0.00038 -0.00162 -0.00017 -0.00179 1.85692 A11 1.83994 -0.00041 0.00160 0.00111 0.00271 1.84266 A12 1.94739 0.00006 -0.00012 0.00013 0.00002 1.94741 A13 1.95110 -0.00004 0.00009 -0.00046 -0.00036 1.95074 A14 1.93908 -0.00001 -0.00006 0.00013 0.00007 1.93916 A15 1.94023 0.00000 0.00004 -0.00006 -0.00002 1.94021 A16 1.87191 0.00003 -0.00014 0.00037 0.00023 1.87214 A17 1.87138 0.00002 0.00004 0.00004 0.00008 1.87145 A18 1.88679 0.00000 0.00003 0.00000 0.00003 1.88682 A19 1.92294 -0.00005 0.00000 -0.00120 -0.00120 1.92174 A20 1.91394 -0.00002 0.00013 -0.00036 -0.00023 1.91370 A21 1.89568 0.00006 -0.00010 0.00138 0.00128 1.89696 A22 1.91147 0.00003 -0.00001 0.00017 0.00016 1.91163 A23 1.92227 -0.00002 0.00005 -0.00024 -0.00019 1.92208 A24 1.89729 -0.00001 -0.00008 0.00028 0.00020 1.89749 A25 1.94791 -0.00002 0.00005 -0.00022 -0.00017 1.94774 A26 1.92705 0.00000 -0.00007 0.00031 0.00024 1.92729 A27 1.95619 0.00000 -0.00001 -0.00015 -0.00016 1.95603 A28 1.87631 -0.00001 0.00004 -0.00017 -0.00013 1.87618 A29 1.88077 0.00001 0.00001 -0.00005 -0.00004 1.88072 A30 1.87200 0.00002 -0.00001 0.00029 0.00028 1.87228 A31 1.93007 -0.00001 -0.00009 0.00034 0.00025 1.93032 A32 1.94769 0.00000 0.00002 -0.00002 0.00000 1.94770 A33 1.95388 0.00000 0.00010 -0.00040 -0.00031 1.95357 A34 1.87487 0.00001 -0.00002 0.00021 0.00019 1.87506 A35 1.87787 0.00000 -0.00004 0.00006 0.00002 1.87789 A36 1.87592 -0.00001 0.00003 -0.00017 -0.00015 1.87578 A37 2.10273 -0.00004 0.00001 -0.00037 -0.00036 2.10237 A38 2.13419 0.00004 -0.00001 0.00036 0.00035 2.13453 A39 2.04626 0.00000 0.00000 0.00001 0.00002 2.04627 A40 2.12259 0.00000 0.00000 -0.00001 -0.00001 2.12258 A41 2.09178 0.00000 0.00000 -0.00005 -0.00005 2.09173 A42 2.06882 0.00000 0.00000 0.00006 0.00006 2.06888 A43 2.09368 0.00000 0.00000 -0.00001 -0.00001 2.09367 A44 2.09379 0.00001 0.00000 0.00007 0.00006 2.09385 A45 2.09571 -0.00001 0.00000 -0.00006 -0.00005 2.09566 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A47 2.09745 0.00000 0.00000 -0.00001 -0.00001 2.09744 A48 2.09813 0.00000 0.00000 0.00002 0.00001 2.09814 A49 2.09505 0.00001 0.00000 0.00003 0.00003 2.09508 A50 2.09556 0.00000 0.00000 0.00004 0.00004 2.09560 A51 2.09258 -0.00001 0.00000 -0.00008 -0.00007 2.09251 A52 2.12119 0.00000 0.00000 -0.00002 -0.00002 2.12117 A53 2.09061 0.00001 0.00000 0.00005 0.00005 2.09066 A54 2.07138 -0.00001 0.00000 -0.00003 -0.00003 2.07135 A55 1.94235 0.00002 -0.00003 0.00011 0.00008 1.94243 A56 1.94495 0.00000 0.00002 -0.00002 -0.00001 1.94495 A57 1.94665 -0.00001 0.00003 -0.00007 -0.00004 1.94661 A58 1.85841 -0.00001 0.00000 -0.00012 -0.00012 1.85829 A59 1.88364 0.00001 -0.00002 0.00016 0.00014 1.88377 A60 1.88409 0.00000 0.00001 -0.00006 -0.00006 1.88404 D1 -3.11784 -0.00032 0.00169 0.00029 0.00198 -3.11586 D2 -0.01983 0.00035 -0.00152 0.00062 -0.00091 -0.02074 D3 0.02764 -0.00030 0.00193 0.00104 0.00297 0.03061 D4 3.12566 0.00036 -0.00129 0.00137 0.00008 3.12574 D5 2.11313 0.00001 0.00024 -0.00145 -0.00121 2.11192 D6 -2.09853 0.00000 0.00022 -0.00154 -0.00131 -2.09984 D7 0.00850 -0.00001 0.00026 -0.00168 -0.00142 0.00708 D8 -1.03221 0.00000 0.00001 -0.00218 -0.00217 -1.03438 D9 1.03931 -0.00001 0.00000 -0.00227 -0.00227 1.03704 D10 -3.13685 -0.00002 0.00004 -0.00241 -0.00237 -3.13922 D11 1.30900 0.00131 0.00000 0.00000 0.00000 1.30900 D12 -0.73833 0.00074 0.00224 0.00009 0.00232 -0.73601 D13 -2.95690 0.00073 0.00215 0.00111 0.00326 -2.95364 D14 -1.78874 0.00064 0.00324 -0.00034 0.00290 -1.78585 D15 2.44711 0.00006 0.00548 -0.00026 0.00522 2.45233 D16 0.22854 0.00005 0.00539 0.00077 0.00615 0.23469 D17 1.03310 0.00017 -0.00003 0.00379 0.00377 1.03686 D18 3.12360 0.00018 -0.00018 0.00404 0.00386 3.12747 D19 -1.05752 0.00018 -0.00016 0.00408 0.00393 -1.05359 D20 -1.02684 -0.00020 0.00133 0.00345 0.00477 -1.02207 D21 1.06367 -0.00018 0.00118 0.00370 0.00487 1.06853 D22 -3.11746 -0.00019 0.00120 0.00374 0.00493 -3.11253 D23 -3.02596 0.00004 0.00041 0.00215 0.00256 -3.02340 D24 -0.93545 0.00005 0.00026 0.00240 0.00266 -0.93279 D25 1.16661 0.00005 0.00028 0.00245 0.00272 1.16934 D26 1.13289 0.00012 -0.00035 -0.00332 -0.00367 1.12922 D27 -0.97226 0.00012 -0.00042 -0.00254 -0.00296 -0.97523 D28 -3.04339 0.00010 -0.00034 -0.00348 -0.00383 -3.04722 D29 -3.10876 -0.00019 0.00071 -0.00253 -0.00182 -3.11058 D30 1.06928 -0.00018 0.00064 -0.00176 -0.00111 1.06817 D31 -1.00185 -0.00020 0.00071 -0.00270 -0.00198 -1.00383 D32 -1.09807 0.00007 -0.00035 -0.00203 -0.00239 -1.10046 D33 3.07997 0.00007 -0.00042 -0.00126 -0.00168 3.07829 D34 1.00884 0.00005 -0.00035 -0.00220 -0.00255 1.00629 D35 -3.12847 0.00003 -0.00004 0.00101 0.00097 -3.12750 D36 -1.04261 0.00001 -0.00001 0.00087 0.00085 -1.04176 D37 1.04322 0.00003 -0.00008 0.00134 0.00126 1.04448 D38 -1.02184 0.00000 0.00011 -0.00008 0.00003 -1.02181 D39 1.06402 -0.00002 0.00014 -0.00023 -0.00009 1.06393 D40 -3.13333 0.00000 0.00007 0.00025 0.00032 -3.13301 D41 1.06384 -0.00001 0.00005 0.00022 0.00026 1.06410 D42 -3.13349 -0.00003 0.00007 0.00007 0.00015 -3.13335 D43 -1.04766 0.00000 0.00000 0.00055 0.00055 -1.04711 D44 -3.13350 -0.00003 0.00033 0.00241 0.00275 -3.13075 D45 -1.04759 -0.00003 0.00026 0.00289 0.00315 -1.04443 D46 1.05590 -0.00003 0.00038 0.00237 0.00275 1.05865 D47 1.03760 0.00002 0.00026 0.00402 0.00427 1.04187 D48 3.12351 0.00002 0.00019 0.00449 0.00468 3.12819 D49 -1.05619 0.00002 0.00031 0.00397 0.00428 -1.05191 D50 -1.06337 0.00003 0.00024 0.00404 0.00428 -1.05909 D51 1.02255 0.00003 0.00018 0.00451 0.00469 1.02724 D52 3.12603 0.00003 0.00029 0.00400 0.00429 3.13032 D53 1.10839 0.00001 -0.00034 0.00109 0.00076 1.10915 D54 -2.02920 0.00002 -0.00036 0.00091 0.00055 -2.02865 D55 -3.06747 -0.00002 -0.00037 0.00033 -0.00003 -3.06750 D56 0.07812 -0.00002 -0.00039 0.00015 -0.00024 0.07788 D57 -0.97320 0.00000 -0.00039 0.00057 0.00018 -0.97302 D58 2.17240 0.00001 -0.00042 0.00038 -0.00003 2.17237 D59 -3.13720 0.00001 -0.00003 -0.00013 -0.00016 -3.13736 D60 0.00628 -0.00001 -0.00001 -0.00072 -0.00073 0.00555 D61 0.00059 0.00000 -0.00001 0.00005 0.00004 0.00063 D62 -3.13912 -0.00001 0.00001 -0.00054 -0.00053 -3.13965 D63 3.13771 0.00001 0.00000 0.00071 0.00071 3.13842 D64 -0.00421 -0.00001 0.00003 0.00019 0.00022 -0.00398 D65 0.00000 0.00001 -0.00002 0.00053 0.00051 0.00051 D66 3.14127 0.00000 0.00001 0.00001 0.00002 3.14129 D67 -0.00042 -0.00002 0.00003 -0.00080 -0.00076 -0.00118 D68 -3.14134 -0.00001 0.00001 -0.00040 -0.00039 3.14146 D69 3.13932 -0.00001 0.00002 -0.00022 -0.00020 3.13912 D70 -0.00160 0.00001 -0.00001 0.00018 0.00017 -0.00143 D71 -0.00035 0.00002 -0.00003 0.00097 0.00093 0.00058 D72 -3.14080 0.00000 -0.00001 -0.00005 -0.00006 -3.14086 D73 3.14057 0.00001 -0.00001 0.00057 0.00056 3.14113 D74 0.00011 -0.00001 0.00002 -0.00045 -0.00043 -0.00032 D75 0.00092 -0.00001 0.00001 -0.00040 -0.00039 0.00053 D76 -3.14041 -0.00001 0.00002 -0.00076 -0.00074 -3.14115 D77 3.14138 0.00001 -0.00002 0.00062 0.00060 -3.14121 D78 0.00004 0.00000 -0.00001 0.00026 0.00025 0.00029 D79 -0.00075 -0.00001 0.00002 -0.00036 -0.00034 -0.00109 D80 3.14116 0.00000 -0.00001 0.00016 0.00014 3.14130 D81 3.14058 0.00000 0.00001 0.00000 0.00001 3.14059 D82 -0.00069 0.00001 -0.00003 0.00052 0.00049 -0.00019 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.013947 0.001800 NO RMS Displacement 0.004121 0.001200 NO Predicted change in Energy=-1.654110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202244 -0.552170 0.193354 2 6 0 0.155374 0.403264 1.057710 3 6 0 1.262702 0.305933 2.099960 4 1 0 2.228936 0.391738 1.573372 5 6 0 1.282940 -1.057342 2.829830 6 1 0 1.427310 -1.890225 2.131663 7 1 0 2.097576 -1.101211 3.561314 8 1 0 0.339949 -1.237031 3.358945 9 14 0 1.219952 1.768020 3.338520 10 6 0 -0.375044 1.711452 4.357647 11 1 0 -0.431437 2.546719 5.065602 12 1 0 -1.251051 1.775897 3.701263 13 1 0 -0.465159 0.781234 4.930275 14 6 0 1.309336 3.408793 2.391509 15 1 0 1.297046 4.256559 3.086647 16 1 0 2.228975 3.483159 1.798925 17 1 0 0.464010 3.531482 1.704218 18 6 0 2.727873 1.641480 4.479696 19 6 0 4.030841 1.751498 3.956004 20 6 0 5.157763 1.657056 4.772972 21 6 0 5.008397 1.449859 6.145998 22 6 0 3.729077 1.337947 6.691089 23 6 0 2.606382 1.432441 5.865272 24 1 0 1.619583 1.341733 6.313515 25 1 0 3.604136 1.176978 7.759141 26 1 0 5.884071 1.376405 6.785955 27 1 0 6.151297 1.745806 4.340256 28 1 0 4.174039 1.915542 2.889080 29 6 0 -1.280418 -0.410399 -0.844082 30 1 0 -0.883257 -0.567944 -1.856430 31 1 0 -2.075230 -1.155695 -0.701719 32 1 0 -1.740199 0.583654 -0.812996 33 1 0 0.303041 -1.518709 0.219493 34 1 0 -0.372694 1.356704 0.977413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337107 0.000000 3 C 2.552950 1.523790 0.000000 4 H 2.950601 2.136750 1.103752 0.000000 5 C 3.067895 2.558357 1.546493 2.138558 0.000000 6 H 2.864067 2.833953 2.202547 2.482267 1.096346 7 H 4.115067 3.507653 2.193770 2.489592 1.095730 8 H 3.283897 2.832017 2.194824 3.067480 1.096121 9 Si 4.159085 2.863212 1.916652 2.455188 2.871481 10 C 4.742908 3.589190 3.123274 4.034172 3.570624 11 H 5.778792 4.582788 4.084881 4.890521 4.574606 12 H 4.338815 3.294014 3.323239 4.307451 3.899712 13 H 4.928033 3.940138 3.349939 4.321881 3.293642 14 C 4.775562 3.484804 3.116876 3.258471 4.487671 15 H 5.808863 4.501987 4.072122 4.253853 5.320123 16 H 4.977204 3.786156 3.334527 3.099638 4.751200 17 H 4.404863 3.209202 3.346443 3.604175 4.795306 18 C 5.636525 4.456559 3.097346 3.202735 3.477575 19 C 6.114199 5.023653 3.632788 3.282186 4.087641 20 C 7.388048 6.356026 4.913453 4.518462 5.114490 21 C 8.160445 7.109000 5.631094 5.454717 5.582299 22 C 7.826134 6.736464 5.312863 5.416342 5.160457 23 C 6.633077 5.493569 4.153561 4.432373 4.142997 24 H 6.660503 5.536075 4.353653 4.872655 4.243224 25 H 8.644051 7.576396 6.186062 6.385258 5.888824 26 H 9.177419 8.159520 6.667947 6.442096 6.537924 27 H 7.927481 6.966249 5.566913 4.987390 5.817209 28 H 5.701613 4.668037 3.418981 2.799373 4.147289 29 C 1.502942 2.518007 3.955753 4.336251 4.526254 30 H 2.160010 3.242562 4.584956 4.729723 5.185842 31 H 2.161822 3.240607 4.596471 5.108467 4.874302 32 H 2.160589 2.669321 4.192834 4.635258 5.010232 33 H 1.090959 2.101997 2.790417 3.031810 2.826115 34 H 2.070653 1.092864 2.244716 2.838099 3.464130 6 7 8 9 10 6 H 0.000000 7 H 1.765135 0.000000 8 H 1.765004 1.774444 0.000000 9 Si 3.857753 3.008712 3.131318 0.000000 10 C 4.601691 3.828716 3.194084 1.893629 0.000000 11 H 5.634662 4.686809 4.221905 2.513219 1.096381 12 H 4.803927 4.417085 3.424354 2.497499 1.096531 13 H 4.307013 3.461974 2.681543 2.519331 1.096052 14 C 5.306697 4.725453 4.843483 1.896564 3.095772 15 H 6.221891 5.438001 5.582985 2.502441 3.299833 16 H 5.443036 4.913220 5.318108 2.515986 4.057945 17 H 5.523184 5.251589 5.048983 2.520355 3.325238 18 C 4.435951 2.960245 3.904368 1.895289 3.106104 19 C 4.834122 3.468608 4.786488 2.877961 4.424336 20 C 5.785844 4.294286 5.795389 4.192412 5.548640 21 C 6.332080 4.654184 6.064771 4.726042 5.678738 22 C 6.042151 4.290312 5.405541 4.209559 4.735849 23 C 5.135188 3.462152 4.306329 2.901599 3.352563 24 H 5.288706 3.710939 4.125163 3.031835 2.817916 25 H 6.768664 5.008155 5.986993 5.057228 5.262101 26 H 7.224682 5.556477 7.022231 5.813104 6.722013 27 H 6.357252 5.014469 6.605456 5.032110 6.526455 28 H 4.754163 3.723492 4.985954 2.991720 4.784611 29 C 4.286810 5.594246 4.579777 5.337745 5.690337 30 H 4.795001 6.206585 5.398523 6.071879 6.638424 31 H 4.564578 5.965629 4.725325 5.977446 6.058741 32 H 4.982390 6.058208 5.004699 5.234530 5.465448 33 H 2.249089 3.816075 3.152280 4.622947 5.293208 34 H 3.887784 4.338217 3.592634 2.877590 3.398798 11 12 13 14 15 11 H 0.000000 12 H 1.768433 0.000000 13 H 1.770985 1.765630 0.000000 14 C 3.305183 3.307173 4.061802 0.000000 15 H 3.134879 3.608911 4.310710 1.096392 0.000000 16 H 4.315772 4.317895 4.936002 1.096550 1.767730 17 H 3.615312 3.164128 4.339892 1.096357 1.769406 18 C 3.338260 4.056582 3.337439 3.081585 3.290363 19 C 4.666424 5.288088 4.701557 3.549769 3.808510 20 C 5.667123 6.498890 5.692895 4.852869 4.950377 21 C 5.653508 6.727832 5.646668 5.622869 5.568780 22 C 4.627441 5.825164 4.582795 5.350695 5.236895 23 C 3.333081 4.436292 3.276073 4.201823 4.172620 24 H 2.686254 3.905496 2.563916 4.444223 4.360381 25 H 5.041547 6.355936 4.971746 6.249686 6.052990 26 H 6.649428 7.783629 6.641574 6.661078 6.559037 27 H 6.670830 7.429938 6.712377 5.477931 5.607064 28 H 5.132839 5.487326 5.193774 3.268624 3.714362 29 C 6.662558 5.043899 5.952129 5.635788 6.623780 30 H 7.603932 6.042914 6.932132 6.218271 7.243174 31 H 7.047830 5.353480 6.169552 6.469768 7.417308 32 H 6.334382 4.694598 5.886419 5.248803 6.158110 33 H 6.368040 5.039082 5.298239 5.478190 6.523982 34 H 4.258271 2.892506 3.995602 3.006653 3.955510 16 17 18 19 20 16 H 0.000000 17 H 1.768165 0.000000 18 C 3.290473 4.049748 0.000000 19 C 3.301267 4.578337 1.408575 0.000000 20 C 4.556030 5.912871 2.447574 1.395101 0.000000 21 C 5.545858 6.686854 2.830914 2.417163 1.396582 22 C 5.548469 6.351467 2.446385 2.782584 2.412912 23 C 4.569798 5.129337 1.406512 2.403369 2.784442 24 H 5.033745 5.232205 2.163573 3.397048 3.871875 25 H 6.537103 7.215690 3.426129 3.869884 3.400211 26 H 6.532122 7.735985 3.917995 3.403495 2.158330 27 H 4.986118 6.517865 3.427851 2.154997 1.087304 28 H 2.725644 4.216572 2.167157 1.088919 2.140929 29 C 5.870359 5.007523 6.972748 7.478242 8.790668 30 H 6.281643 5.594518 7.620256 7.956919 9.240861 31 H 6.804290 5.848580 7.598752 8.211593 9.497367 32 H 5.566292 4.459215 7.006800 7.577079 8.940755 33 H 5.587710 5.266378 5.832318 6.209047 7.374821 34 H 3.459100 2.440896 4.686213 5.330946 6.714345 21 22 23 24 25 21 C 0.000000 22 C 1.395101 0.000000 23 C 2.418427 1.396906 0.000000 24 H 3.394674 2.143021 1.087622 0.000000 25 H 2.156071 1.087316 2.155810 2.460778 0.000000 26 H 1.087081 2.157424 3.405003 4.290718 2.486959 27 H 2.157432 3.399988 3.871730 4.959179 4.301206 28 H 3.394191 3.871289 3.398331 4.310599 4.958605 29 C 9.584935 9.215778 7.969862 7.919039 10.019685 30 H 10.140117 9.897784 8.706537 8.755517 10.753635 31 H 10.191070 9.724291 8.470023 8.312779 10.453837 32 H 9.732495 9.316288 8.013268 7.915174 10.119066 33 H 8.128729 7.860010 6.774178 6.859484 8.660846 34 H 7.461842 7.033560 5.724665 5.695909 7.863798 26 27 28 29 30 26 H 0.000000 27 H 2.487833 0.000000 28 H 4.289582 2.458510 0.000000 29 C 10.617912 9.314342 7.006968 0.000000 30 H 11.147558 9.655946 7.366397 1.098820 0.000000 31 H 11.217275 10.075512 7.834519 1.098844 1.760570 32 H 10.793610 9.496437 7.103345 1.095676 1.774621 33 H 9.091095 7.863831 5.822834 2.206102 2.573074 34 H 8.537368 7.350005 4.963824 2.695267 3.463468 31 32 33 34 31 H 0.000000 32 H 1.774813 0.000000 33 H 2.576156 3.108181 0.000000 34 H 3.468467 2.381857 3.049436 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2093292 0.2920693 0.2820433 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.9989760407 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000852 -0.000428 0.000096 Rot= 1.000000 0.000047 0.000047 0.000011 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937247561 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001184606 -0.000641777 0.001157901 2 6 0.001765242 0.001389244 -0.001739324 3 6 -0.000541455 -0.002566194 0.000347617 4 1 -0.000046287 0.001824214 0.000208794 5 6 0.000004923 0.000006452 -0.000000669 6 1 0.000006171 -0.000002625 -0.000008867 7 1 -0.000000493 -0.000006470 0.000002500 8 1 -0.000000289 -0.000012023 0.000009656 9 14 0.000008608 0.000010445 0.000008405 10 6 -0.000001062 -0.000041111 0.000009087 11 1 -0.000002910 0.000002147 -0.000002081 12 1 0.000002524 0.000001988 -0.000006033 13 1 -0.000000639 0.000004819 -0.000003370 14 6 -0.000014347 -0.000002558 -0.000022843 15 1 -0.000005722 -0.000002281 0.000012088 16 1 -0.000002487 0.000003484 0.000005210 17 1 0.000001056 0.000002040 0.000007111 18 6 -0.000013506 0.000007853 0.000010381 19 6 0.000006818 0.000005198 0.000001700 20 6 -0.000006644 0.000008355 -0.000007661 21 6 -0.000005202 -0.000018076 0.000003530 22 6 0.000007363 0.000010935 0.000004311 23 6 -0.000006647 -0.000010935 -0.000012096 24 1 0.000001843 0.000002536 0.000004153 25 1 -0.000003372 0.000002235 0.000000114 26 1 -0.000001366 0.000008329 0.000000511 27 1 -0.000001109 0.000011866 0.000002397 28 1 -0.000000207 0.000007488 0.000000375 29 6 0.000012562 0.000003884 0.000001119 30 1 -0.000000887 -0.000003310 -0.000000953 31 1 -0.000000896 -0.000004254 -0.000006345 32 1 0.000003621 -0.000005211 0.000003757 33 1 0.000017239 -0.000000822 0.000012570 34 1 0.000002164 0.000004138 -0.000003042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566194 RMS 0.000460246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436302 RMS 0.000172609 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 16 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-06 DEPred=-1.65D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 1.1467D+00 6.6527D-02 Trust test= 1.01D+00 RLast= 2.22D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00087 0.00098 0.00159 0.00238 0.00252 Eigenvalues --- 0.00298 0.00799 0.01365 0.01934 0.02012 Eigenvalues --- 0.02087 0.02132 0.02144 0.02167 0.02318 Eigenvalues --- 0.02452 0.02593 0.02626 0.02907 0.03094 Eigenvalues --- 0.03224 0.03815 0.04400 0.04847 0.05234 Eigenvalues --- 0.05282 0.05402 0.05479 0.05624 0.05706 Eigenvalues --- 0.07131 0.07152 0.08741 0.10370 0.11940 Eigenvalues --- 0.12526 0.13276 0.13683 0.14245 0.14778 Eigenvalues --- 0.15214 0.15550 0.15924 0.15949 0.15983 Eigenvalues --- 0.16003 0.16005 0.16027 0.16047 0.16189 Eigenvalues --- 0.16207 0.16434 0.16745 0.16870 0.17217 Eigenvalues --- 0.17474 0.18843 0.19247 0.19775 0.19850 Eigenvalues --- 0.20049 0.21240 0.21996 0.22020 0.23470 Eigenvalues --- 0.27839 0.30921 0.33208 0.33750 0.33864 Eigenvalues --- 0.33887 0.34001 0.34037 0.34058 0.34096 Eigenvalues --- 0.34123 0.34161 0.34267 0.34310 0.34489 Eigenvalues --- 0.34533 0.34798 0.34938 0.35111 0.35127 Eigenvalues --- 0.35127 0.35153 0.35461 0.41269 0.41392 Eigenvalues --- 0.44346 0.45561 0.46137 0.46348 0.59269 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.81170375D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01187 -0.01187 Iteration 1 RMS(Cart)= 0.00080636 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52677 0.00001 0.00000 0.00003 0.00003 2.52680 R2 2.84015 0.00000 0.00000 -0.00002 -0.00002 2.84013 R3 2.06161 0.00001 0.00000 0.00002 0.00002 2.06164 R4 2.87955 0.00000 -0.00001 0.00002 0.00001 2.87956 R5 2.06521 0.00000 0.00000 0.00000 0.00000 2.06522 R6 2.08579 0.00000 0.00000 -0.00001 -0.00001 2.08578 R7 2.92245 0.00002 0.00000 0.00006 0.00006 2.92250 R8 3.62195 0.00000 0.00000 0.00002 0.00003 3.62197 R9 2.07179 0.00001 0.00000 0.00002 0.00002 2.07181 R10 2.07063 0.00000 0.00000 0.00000 0.00000 2.07063 R11 2.07137 0.00001 0.00000 0.00002 0.00003 2.07139 R12 3.57844 0.00000 0.00000 -0.00001 -0.00001 3.57843 R13 3.58399 0.00000 0.00000 0.00001 0.00001 3.58400 R14 3.58158 -0.00001 0.00000 -0.00003 -0.00003 3.58154 R15 2.07186 0.00000 0.00000 0.00001 0.00001 2.07187 R16 2.07214 0.00000 0.00000 0.00001 0.00001 2.07215 R17 2.07124 -0.00001 0.00000 -0.00003 -0.00003 2.07120 R18 2.07188 0.00000 0.00000 0.00001 0.00001 2.07189 R19 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R20 2.07181 -0.00001 0.00000 -0.00002 -0.00002 2.07179 R21 2.66182 0.00001 0.00000 0.00001 0.00001 2.66183 R22 2.65792 -0.00001 0.00000 -0.00001 -0.00001 2.65791 R23 2.63636 -0.00001 0.00000 -0.00001 -0.00001 2.63635 R24 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R25 2.63916 0.00000 0.00000 0.00001 0.00001 2.63916 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63636 0.00000 0.00000 -0.00001 -0.00001 2.63635 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63977 0.00000 0.00000 0.00001 0.00001 2.63978 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R32 2.07647 0.00000 0.00000 -0.00001 -0.00001 2.07646 R33 2.07652 0.00000 0.00000 0.00001 0.00001 2.07653 R34 2.07053 0.00000 0.00000 -0.00001 -0.00001 2.07052 A1 2.17813 0.00000 0.00000 0.00004 0.00004 2.17817 A2 2.08713 -0.00002 0.00000 -0.00014 -0.00014 2.08699 A3 2.01791 0.00002 0.00000 0.00010 0.00010 2.01801 A4 2.20293 -0.00001 0.00001 -0.00014 -0.00013 2.20280 A5 2.03383 0.00004 0.00000 0.00006 0.00006 2.03389 A6 2.04555 0.00000 -0.00001 0.00007 0.00006 2.04560 A7 1.88059 0.00000 0.00000 -0.00006 -0.00005 1.88054 A8 1.96994 0.00017 -0.00001 0.00003 0.00002 1.96996 A9 1.95742 -0.00019 -0.00001 -0.00012 -0.00013 1.95729 A10 1.85692 0.00049 -0.00002 -0.00001 -0.00004 1.85689 A11 1.84266 -0.00049 0.00003 0.00018 0.00021 1.84287 A12 1.94741 0.00001 0.00000 0.00000 0.00000 1.94741 A13 1.95074 -0.00001 0.00000 -0.00006 -0.00006 1.95068 A14 1.93916 0.00001 0.00000 0.00004 0.00004 1.93920 A15 1.94021 0.00001 0.00000 0.00008 0.00008 1.94030 A16 1.87214 0.00000 0.00000 -0.00001 -0.00001 1.87213 A17 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A18 1.88682 -0.00001 0.00000 -0.00006 -0.00006 1.88676 A19 1.92174 -0.00001 -0.00001 -0.00016 -0.00018 1.92156 A20 1.91370 0.00000 0.00000 0.00008 0.00008 1.91378 A21 1.89696 0.00001 0.00002 0.00014 0.00016 1.89712 A22 1.91163 0.00000 0.00000 -0.00005 -0.00005 1.91158 A23 1.92208 0.00000 0.00000 0.00003 0.00002 1.92210 A24 1.89749 -0.00001 0.00000 -0.00003 -0.00003 1.89746 A25 1.94774 -0.00001 0.00000 -0.00007 -0.00007 1.94767 A26 1.92729 -0.00001 0.00000 -0.00012 -0.00012 1.92717 A27 1.95603 0.00001 0.00000 0.00014 0.00013 1.95617 A28 1.87618 0.00000 0.00000 -0.00003 -0.00003 1.87615 A29 1.88072 0.00000 0.00000 0.00003 0.00003 1.88076 A30 1.87228 0.00001 0.00000 0.00005 0.00005 1.87233 A31 1.93032 -0.00001 0.00000 -0.00014 -0.00014 1.93018 A32 1.94770 0.00000 0.00000 0.00006 0.00006 1.94775 A33 1.95357 0.00001 0.00000 0.00006 0.00006 1.95363 A34 1.87506 0.00000 0.00000 0.00000 0.00000 1.87506 A35 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A36 1.87578 0.00000 0.00000 0.00002 0.00002 1.87580 A37 2.10237 -0.00001 0.00000 -0.00001 -0.00002 2.10235 A38 2.13453 0.00000 0.00000 0.00001 0.00002 2.13455 A39 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 A40 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A41 2.09173 0.00000 0.00000 0.00001 0.00001 2.09174 A42 2.06888 0.00000 0.00000 -0.00001 -0.00001 2.06887 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A47 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A48 2.09814 0.00000 0.00000 0.00000 0.00001 2.09815 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09560 0.00000 0.00000 0.00001 0.00001 2.09561 A51 2.09251 0.00000 0.00000 -0.00002 -0.00002 2.09249 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09066 0.00000 0.00000 0.00003 0.00003 2.09069 A54 2.07135 0.00000 0.00000 -0.00003 -0.00003 2.07133 A55 1.94243 0.00000 0.00000 0.00003 0.00003 1.94246 A56 1.94495 0.00001 0.00000 0.00004 0.00004 1.94498 A57 1.94661 -0.00001 0.00000 -0.00004 -0.00005 1.94657 A58 1.85829 -0.00001 0.00000 -0.00003 -0.00003 1.85826 A59 1.88377 0.00000 0.00000 0.00003 0.00003 1.88380 A60 1.88404 0.00000 0.00000 -0.00002 -0.00002 1.88402 D1 -3.11586 -0.00036 0.00002 0.00011 0.00013 -3.11573 D2 -0.02074 0.00036 -0.00001 -0.00020 -0.00021 -0.02095 D3 0.03061 -0.00036 0.00004 0.00021 0.00025 0.03086 D4 3.12574 0.00036 0.00000 -0.00009 -0.00009 3.12565 D5 2.11192 0.00000 -0.00001 0.00031 0.00030 2.11222 D6 -2.09984 0.00000 -0.00002 0.00032 0.00030 -2.09954 D7 0.00708 0.00000 -0.00002 0.00029 0.00027 0.00735 D8 -1.03438 0.00000 -0.00003 0.00021 0.00018 -1.03420 D9 1.03704 0.00000 -0.00003 0.00021 0.00018 1.03723 D10 -3.13922 0.00000 -0.00003 0.00018 0.00015 -3.13907 D11 1.30900 0.00144 0.00000 0.00000 0.00000 1.30900 D12 -0.73601 0.00074 0.00003 0.00004 0.00006 -0.73594 D13 -2.95364 0.00074 0.00004 0.00012 0.00015 -2.95349 D14 -1.78585 0.00071 0.00003 0.00031 0.00034 -1.78551 D15 2.45233 0.00001 0.00006 0.00034 0.00040 2.45274 D16 0.23469 0.00001 0.00007 0.00042 0.00049 0.23519 D17 1.03686 0.00017 0.00004 -0.00002 0.00003 1.03689 D18 3.12747 0.00017 0.00005 -0.00005 0.00000 3.12747 D19 -1.05359 0.00017 0.00005 -0.00004 0.00001 -1.05358 D20 -1.02207 -0.00023 0.00006 0.00004 0.00010 -1.02198 D21 1.06853 -0.00023 0.00006 0.00001 0.00007 1.06861 D22 -3.11253 -0.00023 0.00006 0.00003 0.00008 -3.11244 D23 -3.02340 0.00007 0.00003 -0.00016 -0.00013 -3.02353 D24 -0.93279 0.00006 0.00003 -0.00019 -0.00016 -0.93295 D25 1.16934 0.00006 0.00003 -0.00018 -0.00015 1.16919 D26 1.12922 0.00016 -0.00004 0.00025 0.00021 1.12942 D27 -0.97523 0.00016 -0.00004 0.00036 0.00033 -0.97490 D28 -3.04722 0.00016 -0.00005 0.00027 0.00022 -3.04700 D29 -3.11058 -0.00023 -0.00002 0.00023 0.00020 -3.11037 D30 1.06817 -0.00023 -0.00001 0.00034 0.00033 1.06849 D31 -1.00383 -0.00023 -0.00002 0.00025 0.00022 -1.00361 D32 -1.10046 0.00007 -0.00003 0.00031 0.00028 -1.10017 D33 3.07829 0.00007 -0.00002 0.00043 0.00041 3.07869 D34 1.00629 0.00007 -0.00003 0.00033 0.00030 1.00659 D35 -3.12750 0.00001 0.00001 0.00016 0.00017 -3.12732 D36 -1.04176 0.00000 0.00001 0.00000 0.00001 -1.04175 D37 1.04448 0.00000 0.00001 0.00007 0.00008 1.04456 D38 -1.02181 0.00000 0.00000 0.00013 0.00013 -1.02168 D39 1.06393 0.00000 0.00000 -0.00004 -0.00004 1.06389 D40 -3.13301 0.00000 0.00000 0.00003 0.00004 -3.13298 D41 1.06410 0.00000 0.00000 0.00007 0.00007 1.06417 D42 -3.13335 -0.00001 0.00000 -0.00009 -0.00009 -3.13344 D43 -1.04711 0.00000 0.00001 -0.00002 -0.00001 -1.04712 D44 -3.13075 -0.00001 0.00003 -0.00012 -0.00009 -3.13085 D45 -1.04443 -0.00001 0.00004 -0.00018 -0.00015 -1.04458 D46 1.05865 0.00000 0.00003 -0.00007 -0.00004 1.05862 D47 1.04187 0.00001 0.00005 0.00006 0.00011 1.04198 D48 3.12819 0.00000 0.00006 0.00000 0.00005 3.12824 D49 -1.05191 0.00001 0.00005 0.00011 0.00016 -1.05175 D50 -1.05909 0.00000 0.00005 0.00008 0.00013 -1.05896 D51 1.02724 0.00000 0.00006 0.00002 0.00007 1.02731 D52 3.13032 0.00000 0.00005 0.00013 0.00018 3.13050 D53 1.10915 0.00001 0.00001 0.00115 0.00116 1.11030 D54 -2.02865 0.00001 0.00001 0.00119 0.00120 -2.02745 D55 -3.06750 0.00000 0.00000 0.00105 0.00105 -3.06645 D56 0.07788 0.00000 0.00000 0.00109 0.00109 0.07898 D57 -0.97302 0.00000 0.00000 0.00099 0.00099 -0.97203 D58 2.17237 0.00000 0.00000 0.00103 0.00103 2.17339 D59 -3.13736 0.00000 0.00000 0.00015 0.00015 -3.13721 D60 0.00555 0.00000 -0.00001 0.00017 0.00017 0.00572 D61 0.00063 0.00000 0.00000 0.00011 0.00011 0.00074 D62 -3.13965 0.00000 -0.00001 0.00013 0.00013 -3.13952 D63 3.13842 0.00000 0.00001 -0.00008 -0.00007 3.13835 D64 -0.00398 0.00000 0.00000 -0.00027 -0.00026 -0.00425 D65 0.00051 0.00000 0.00001 -0.00004 -0.00003 0.00048 D66 3.14129 0.00000 0.00000 -0.00023 -0.00023 3.14106 D67 -0.00118 0.00000 -0.00001 0.00001 0.00000 -0.00117 D68 3.14146 0.00000 0.00000 0.00008 0.00008 3.14154 D69 3.13912 0.00000 0.00000 -0.00001 -0.00001 3.13910 D70 -0.00143 0.00000 0.00000 0.00006 0.00006 -0.00137 D71 0.00058 0.00000 0.00001 -0.00022 -0.00020 0.00038 D72 -3.14086 0.00000 0.00000 0.00010 0.00010 -3.14076 D73 3.14113 -0.00001 0.00001 -0.00029 -0.00028 3.14085 D74 -0.00032 0.00000 -0.00001 0.00003 0.00003 -0.00029 D75 0.00053 0.00001 0.00000 0.00029 0.00028 0.00082 D76 -3.14115 0.00001 -0.00001 0.00023 0.00022 -3.14093 D77 -3.14121 0.00000 0.00001 -0.00003 -0.00003 -3.14123 D78 0.00029 0.00000 0.00000 -0.00009 -0.00008 0.00021 D79 -0.00109 0.00000 0.00000 -0.00016 -0.00016 -0.00126 D80 3.14130 0.00000 0.00000 0.00002 0.00003 3.14133 D81 3.14059 0.00000 0.00000 -0.00011 -0.00011 3.14049 D82 -0.00019 0.00000 0.00001 0.00008 0.00008 -0.00011 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004340 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-3.003733D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202517 -0.552249 0.193600 2 6 0 0.155403 0.403289 1.057742 3 6 0 1.262642 0.305616 2.100064 4 1 0 2.228911 0.390863 1.573454 5 6 0 1.282274 -1.057584 2.830155 6 1 0 1.426349 -1.890596 2.132066 7 1 0 2.096848 -1.101727 3.561687 8 1 0 0.339202 -1.236882 3.359285 9 14 0 1.220177 1.767913 3.338406 10 6 0 -0.374883 1.711488 4.357427 11 1 0 -0.431300 2.546938 5.065175 12 1 0 -1.250771 1.775921 3.700877 13 1 0 -0.465164 0.781413 4.930227 14 6 0 1.309575 3.408610 2.391252 15 1 0 1.297340 4.256343 3.086443 16 1 0 2.229197 3.482977 1.798640 17 1 0 0.464223 3.531353 1.704020 18 6 0 2.728033 1.641566 4.479660 19 6 0 4.030988 1.752784 3.956171 20 6 0 5.157889 1.658338 4.773156 21 6 0 5.008525 1.449920 6.146001 22 6 0 3.729221 1.337044 6.690920 23 6 0 2.606541 1.431458 5.865068 24 1 0 1.619764 1.340012 6.313209 25 1 0 3.604260 1.175331 7.758857 26 1 0 5.884186 1.376555 6.785985 27 1 0 6.151409 1.748102 4.340615 28 1 0 4.174191 1.917803 2.889398 29 6 0 -1.280415 -0.410334 -0.844090 30 1 0 -0.883220 -0.568683 -1.856293 31 1 0 -2.075768 -1.155018 -0.701487 32 1 0 -1.739535 0.584036 -0.813566 33 1 0 0.302315 -1.519021 0.220314 34 1 0 -0.372018 1.357050 0.976976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337124 0.000000 3 C 2.552886 1.523795 0.000000 4 H 2.950474 2.136714 1.103748 0.000000 5 C 3.067799 2.558404 1.546522 2.138554 0.000000 6 H 2.863918 2.833970 2.202537 2.482178 1.096355 7 H 4.114975 3.507709 2.193823 2.489646 1.095728 8 H 3.283861 2.832144 2.194921 3.067530 1.096135 9 Si 4.158968 2.863105 1.916666 2.455375 2.871516 10 C 4.742538 3.588942 3.123084 4.034142 3.570223 11 H 5.778369 4.582464 4.084710 4.890552 4.574301 12 H 4.338226 3.293570 3.322897 4.307261 3.899132 13 H 4.927806 3.940078 3.349853 4.321862 3.293289 14 C 4.775406 3.484583 3.116981 3.258952 4.487791 15 H 5.808671 4.501741 4.072148 4.254279 5.320124 16 H 4.977191 3.786031 3.334772 3.100303 4.751565 17 H 4.404738 3.209023 3.346596 3.604698 4.795386 18 C 5.636600 4.456599 3.097517 3.203032 3.478002 19 C 6.114956 5.024160 3.633617 3.283238 4.089194 20 C 7.388706 6.356438 4.914085 4.519236 5.115845 21 C 8.160559 7.109051 5.631224 5.454910 5.582773 22 C 7.825801 6.736228 5.312609 5.416147 5.160165 23 C 6.632605 5.493231 4.153172 4.432086 4.142428 24 H 6.659653 5.535498 4.352942 4.872086 4.241937 25 H 8.643448 7.575989 6.185590 6.384840 5.888093 26 H 9.177569 8.159593 6.668091 6.442290 6.538441 27 H 7.928538 6.966911 5.567843 4.988513 5.819092 28 H 5.702986 4.668980 3.420426 2.801315 4.149653 29 C 1.502932 2.518040 3.955726 4.336105 4.526189 30 H 2.160020 3.242695 4.584962 4.729615 5.185671 31 H 2.161847 3.240576 4.596424 5.108362 4.874262 32 H 2.160545 2.669318 4.192830 4.635057 5.010285 33 H 1.090971 2.101939 2.790159 3.031570 2.825688 34 H 2.070708 1.092867 2.244761 2.837981 3.464305 6 7 8 9 10 6 H 0.000000 7 H 1.765134 0.000000 8 H 1.765020 1.774416 0.000000 9 Si 3.857778 3.008860 3.131348 0.000000 10 C 4.601270 3.828425 3.193602 1.893622 0.000000 11 H 5.634332 4.686659 4.221496 2.513164 1.096388 12 H 4.803279 4.416649 3.423695 2.497405 1.096535 13 H 4.306641 3.461650 2.681115 2.519414 1.096034 14 C 5.306826 4.725766 4.843481 1.896571 3.095717 15 H 6.221924 5.438197 5.582830 2.502344 3.299699 16 H 5.443438 4.913793 5.318341 2.516037 4.057930 17 H 5.523264 5.251840 5.048920 2.520398 3.325142 18 C 4.436412 2.960866 3.904768 1.895271 3.106110 19 C 4.835878 3.470555 4.787866 2.877937 4.424298 20 C 5.787458 4.295996 5.796643 4.192385 5.548623 21 C 6.332670 4.654830 6.065251 4.726023 5.678776 22 C 6.041857 4.290029 5.405286 4.209549 4.735934 23 C 5.134608 3.461557 4.305788 2.901590 3.352654 24 H 5.287362 3.709525 4.123820 3.031868 2.818102 25 H 6.767864 5.007347 5.986285 5.057212 5.262203 26 H 7.225340 5.557149 7.022761 5.813084 6.722055 27 H 6.359559 5.016744 6.607184 5.032083 6.526416 28 H 4.756899 3.726243 4.987982 2.991701 4.784532 29 C 4.286637 5.594176 4.579815 5.337696 5.690158 30 H 4.794640 6.206404 5.398431 6.071973 6.638366 31 H 4.564529 5.965586 4.725320 5.977250 6.058257 32 H 4.982307 6.058257 5.004955 5.234533 5.465583 33 H 2.248625 3.815660 3.151841 4.622651 5.292494 34 H 3.887874 4.338389 3.593009 2.877541 3.398983 11 12 13 14 15 11 H 0.000000 12 H 1.768420 0.000000 13 H 1.770998 1.765652 0.000000 14 C 3.304995 3.306987 4.061804 0.000000 15 H 3.134589 3.608724 4.310579 1.096398 0.000000 16 H 4.315631 4.317722 4.936077 1.096551 1.767735 17 H 3.615024 3.163887 4.339855 1.096346 1.769403 18 C 3.338250 4.056530 3.337570 3.081544 3.290135 19 C 4.666111 5.287976 4.701885 3.549200 3.807501 20 C 5.666914 6.498810 5.693187 4.852467 4.949592 21 C 5.653612 6.727830 5.646793 5.622885 5.568644 22 C 4.627831 5.825229 4.582753 5.351001 5.237232 23 C 3.333557 4.436353 3.275951 4.202219 4.173096 24 H 2.687215 3.905671 2.563512 4.444892 4.361303 25 H 5.042120 6.356040 4.971572 6.250144 6.053591 26 H 6.649538 7.783636 6.641707 6.661080 6.558883 27 H 6.670471 7.429825 6.712761 5.477285 5.605907 28 H 5.132287 5.487152 5.194225 3.267519 3.712663 29 C 6.662272 5.043542 5.952112 5.635586 6.623578 30 H 7.603818 6.042715 6.932127 6.218429 7.243366 31 H 7.047208 5.352741 6.169280 6.469334 7.416812 32 H 6.334356 4.694644 5.886777 5.248443 6.157802 33 H 6.367331 5.038159 5.297575 5.478056 6.523772 34 H 4.258253 2.892628 3.996026 3.006133 3.955061 16 17 18 19 20 16 H 0.000000 17 H 1.768171 0.000000 18 C 3.290516 4.049729 0.000000 19 C 3.300751 4.577915 1.408582 0.000000 20 C 4.555687 5.912553 2.447575 1.395095 0.000000 21 C 5.545947 6.686871 2.830913 2.417160 1.396585 22 C 5.548829 6.351722 2.446382 2.782581 2.412911 23 C 4.570224 5.129659 1.406506 2.403370 2.784442 24 H 5.034386 5.232770 2.163584 3.397059 3.871875 25 H 6.537600 7.216074 3.426118 3.869880 3.400216 26 H 6.532194 7.735989 3.917993 3.403489 2.158330 27 H 4.985496 6.517338 3.427854 2.154995 1.087305 28 H 2.724430 4.215748 2.167167 1.088918 2.140918 29 C 5.870202 5.007347 6.972823 7.478809 8.791167 30 H 6.281849 5.594794 7.620410 7.957599 9.241440 31 H 6.803996 5.848084 7.598794 8.212281 9.498025 32 H 5.565817 4.458864 7.006838 7.577289 8.940920 33 H 5.587841 5.266296 5.832276 6.210019 7.375675 34 H 3.458470 2.440386 4.686156 5.330917 6.714285 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418428 1.396909 0.000000 24 H 3.394663 2.143007 1.087622 0.000000 25 H 2.156076 1.087316 2.155802 2.460740 0.000000 26 H 1.087080 2.157423 3.405005 4.290705 2.486973 27 H 2.157433 3.399985 3.871732 4.959180 4.301210 28 H 3.394185 3.871286 3.398333 4.310618 4.958600 29 C 9.585024 9.215539 7.969531 7.918440 10.019236 30 H 10.140223 9.897538 8.706228 8.754931 10.753147 31 H 10.191222 9.723988 8.469564 8.311925 10.453261 32 H 9.732505 9.316203 8.013155 7.915006 10.118904 33 H 8.128763 7.859360 6.773332 6.858069 8.659793 34 H 7.461749 7.033471 5.724578 5.695865 7.863697 26 27 28 29 30 26 H 0.000000 27 H 2.487828 0.000000 28 H 4.289571 2.458499 0.000000 29 C 10.618028 9.315150 7.007987 0.000000 30 H 11.147677 9.656871 7.367605 1.098814 0.000000 31 H 11.217485 10.076573 7.835730 1.098852 1.760550 32 H 10.793627 9.496717 7.103734 1.095671 1.774631 33 H 9.091187 7.865295 5.824705 2.206168 2.573118 34 H 8.537274 7.349972 4.963851 2.695388 3.463696 31 32 33 34 31 H 0.000000 32 H 1.774802 0.000000 33 H 2.576334 3.108201 0.000000 34 H 3.468499 2.381952 3.049435 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2093799 0.2920436 0.2820536 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 960.9959978116 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000022 -0.000004 0.000014 Rot= 1.000000 -0.000009 -0.000009 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937247595 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001180384 -0.000638953 0.001183545 2 6 0.001776140 0.001366889 -0.001770573 3 6 -0.000548871 -0.002566635 0.000361134 4 1 -0.000043201 0.001832179 0.000215347 5 6 -0.000001175 0.000006607 -0.000008327 6 1 0.000006100 -0.000000614 -0.000000857 7 1 0.000005036 -0.000001184 0.000001251 8 1 0.000002783 -0.000004568 0.000000597 9 14 0.000003460 0.000000838 0.000004603 10 6 -0.000002211 -0.000013420 0.000003845 11 1 -0.000003839 -0.000003640 -0.000000236 12 1 0.000000594 -0.000003601 -0.000001956 13 1 -0.000000032 -0.000002814 -0.000001398 14 6 -0.000006969 -0.000001199 -0.000009896 15 1 -0.000005373 -0.000001316 0.000006466 16 1 -0.000004612 0.000003084 0.000004449 17 1 -0.000001980 0.000001170 0.000004191 18 6 -0.000005109 0.000005042 0.000001076 19 6 0.000002580 0.000000735 0.000001573 20 6 -0.000003628 0.000004357 -0.000003854 21 6 -0.000004692 0.000007217 0.000005797 22 6 0.000004991 -0.000004002 0.000001029 23 6 -0.000004780 0.000002204 -0.000003978 24 1 -0.000000110 -0.000001950 0.000001164 25 1 -0.000001831 -0.000000374 0.000000449 26 1 -0.000000963 0.000003948 0.000000612 27 1 -0.000001369 0.000006891 0.000001503 28 1 -0.000001858 0.000006330 0.000001465 29 6 0.000006726 0.000000489 0.000003044 30 1 0.000002798 -0.000000401 -0.000002685 31 1 0.000003644 -0.000003193 -0.000003268 32 1 0.000001379 -0.000002478 0.000000128 33 1 0.000006109 0.000003668 0.000001384 34 1 0.000000648 -0.000001309 0.000002377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566635 RMS 0.000462158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001441263 RMS 0.000173122 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 16 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.42D-08 DEPred=-3.00D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.16D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00087 0.00099 0.00153 0.00238 0.00254 Eigenvalues --- 0.00299 0.00830 0.01362 0.01933 0.02008 Eigenvalues --- 0.02087 0.02134 0.02145 0.02178 0.02414 Eigenvalues --- 0.02424 0.02564 0.02623 0.02903 0.03095 Eigenvalues --- 0.03206 0.03801 0.04403 0.04674 0.05242 Eigenvalues --- 0.05278 0.05398 0.05457 0.05541 0.05631 Eigenvalues --- 0.07121 0.07151 0.08469 0.10045 0.11954 Eigenvalues --- 0.12573 0.13271 0.13684 0.14028 0.14549 Eigenvalues --- 0.15206 0.15346 0.15726 0.15957 0.15969 Eigenvalues --- 0.16003 0.16005 0.16026 0.16042 0.16130 Eigenvalues --- 0.16190 0.16449 0.16757 0.16837 0.17254 Eigenvalues --- 0.17590 0.18948 0.19375 0.19756 0.19939 Eigenvalues --- 0.20066 0.21359 0.21998 0.22023 0.23469 Eigenvalues --- 0.27842 0.31220 0.33192 0.33758 0.33832 Eigenvalues --- 0.33872 0.34001 0.34025 0.34046 0.34082 Eigenvalues --- 0.34098 0.34161 0.34252 0.34357 0.34477 Eigenvalues --- 0.34538 0.34810 0.34944 0.35111 0.35127 Eigenvalues --- 0.35127 0.35155 0.35558 0.41268 0.41392 Eigenvalues --- 0.44269 0.45561 0.46110 0.46346 0.59393 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.68371551D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13457 -0.13424 -0.00033 Iteration 1 RMS(Cart)= 0.00018658 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52680 0.00000 0.00000 -0.00001 0.00000 2.52680 R2 2.84013 0.00000 0.00000 -0.00002 -0.00002 2.84011 R3 2.06164 0.00000 0.00000 -0.00001 0.00000 2.06163 R4 2.87956 0.00001 0.00000 0.00002 0.00002 2.87958 R5 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R6 2.08578 0.00000 0.00000 0.00000 0.00000 2.08578 R7 2.92250 0.00000 0.00001 -0.00002 -0.00001 2.92249 R8 3.62197 0.00000 0.00000 0.00000 0.00001 3.62198 R9 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R10 2.07063 0.00000 0.00000 0.00001 0.00001 2.07063 R11 2.07139 0.00000 0.00000 0.00001 0.00001 2.07140 R12 3.57843 0.00000 0.00000 0.00000 0.00000 3.57842 R13 3.58400 0.00000 0.00000 0.00001 0.00001 3.58401 R14 3.58154 0.00000 0.00000 -0.00002 -0.00002 3.58152 R15 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 R16 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R17 2.07120 0.00000 0.00000 -0.00001 -0.00001 2.07119 R18 2.07189 0.00000 0.00000 0.00001 0.00001 2.07190 R19 2.07218 0.00000 0.00000 -0.00001 -0.00001 2.07218 R20 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 R21 2.66183 0.00000 0.00000 0.00000 0.00001 2.66184 R22 2.65791 0.00000 0.00000 0.00000 -0.00001 2.65791 R23 2.63635 0.00000 0.00000 -0.00001 -0.00001 2.63634 R24 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R25 2.63916 0.00000 0.00000 0.00001 0.00001 2.63917 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63635 0.00000 0.00000 -0.00001 -0.00001 2.63635 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63978 0.00000 0.00000 0.00001 0.00001 2.63978 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R32 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R33 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 R34 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 A1 2.17817 0.00000 0.00001 -0.00001 -0.00001 2.17816 A2 2.08699 0.00000 -0.00002 -0.00002 -0.00004 2.08695 A3 2.01801 0.00001 0.00001 0.00003 0.00005 2.01806 A4 2.20280 0.00002 -0.00002 0.00003 0.00002 2.20282 A5 2.03389 0.00003 0.00001 0.00000 0.00001 2.03390 A6 2.04560 -0.00001 0.00001 -0.00003 -0.00002 2.04558 A7 1.88054 0.00000 -0.00001 0.00001 0.00000 1.88054 A8 1.96996 0.00017 0.00000 0.00000 0.00001 1.96996 A9 1.95729 -0.00017 -0.00002 -0.00004 -0.00006 1.95723 A10 1.85689 0.00049 -0.00001 0.00005 0.00004 1.85693 A11 1.84287 -0.00050 0.00003 -0.00001 0.00002 1.84289 A12 1.94741 0.00001 0.00000 0.00000 0.00000 1.94740 A13 1.95068 0.00000 -0.00001 0.00002 0.00001 1.95069 A14 1.93920 0.00000 0.00001 0.00001 0.00001 1.93921 A15 1.94030 0.00000 0.00001 0.00001 0.00002 1.94031 A16 1.87213 0.00000 0.00000 -0.00001 -0.00001 1.87212 A17 1.87145 0.00000 0.00000 -0.00001 -0.00001 1.87145 A18 1.88676 0.00000 -0.00001 -0.00002 -0.00002 1.88674 A19 1.92156 0.00000 -0.00002 -0.00005 -0.00007 1.92148 A20 1.91378 0.00000 0.00001 0.00003 0.00004 1.91382 A21 1.89712 0.00000 0.00002 0.00002 0.00004 1.89716 A22 1.91158 0.00000 -0.00001 0.00000 0.00000 1.91158 A23 1.92210 0.00000 0.00000 0.00002 0.00002 1.92212 A24 1.89746 0.00000 0.00000 -0.00002 -0.00002 1.89744 A25 1.94767 0.00000 -0.00001 0.00001 0.00000 1.94768 A26 1.92717 0.00000 -0.00002 -0.00004 -0.00005 1.92712 A27 1.95617 0.00000 0.00002 0.00001 0.00003 1.95620 A28 1.87615 0.00000 0.00000 -0.00001 -0.00001 1.87614 A29 1.88076 0.00000 0.00000 0.00001 0.00002 1.88078 A30 1.87233 0.00000 0.00001 0.00001 0.00002 1.87234 A31 1.93018 -0.00001 -0.00002 -0.00007 -0.00009 1.93009 A32 1.94775 0.00000 0.00001 0.00002 0.00002 1.94778 A33 1.95363 0.00000 0.00001 0.00005 0.00006 1.95369 A34 1.87506 0.00000 0.00000 -0.00001 -0.00001 1.87505 A35 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A36 1.87580 0.00000 0.00000 0.00002 0.00002 1.87582 A37 2.10235 0.00000 0.00000 0.00000 -0.00001 2.10235 A38 2.13455 0.00000 0.00000 0.00001 0.00001 2.13456 A39 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 A40 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A41 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A42 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A47 2.09744 0.00000 0.00000 0.00000 0.00000 2.09743 A48 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09561 0.00000 0.00000 0.00001 0.00001 2.09562 A51 2.09249 0.00000 0.00000 0.00000 -0.00001 2.09249 A52 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A53 2.09069 0.00000 0.00000 0.00001 0.00001 2.09070 A54 2.07133 0.00000 0.00000 -0.00001 -0.00001 2.07131 A55 1.94246 0.00000 0.00000 0.00001 0.00001 1.94247 A56 1.94498 0.00000 0.00001 0.00001 0.00001 1.94499 A57 1.94657 0.00000 -0.00001 -0.00001 -0.00001 1.94655 A58 1.85826 0.00000 0.00000 -0.00001 -0.00001 1.85825 A59 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A60 1.88402 0.00000 0.00000 0.00000 -0.00001 1.88401 D1 -3.11573 -0.00037 0.00002 -0.00003 -0.00001 -3.11575 D2 -0.02095 0.00036 -0.00003 0.00004 0.00001 -0.02094 D3 0.03086 -0.00036 0.00003 -0.00004 -0.00001 0.03086 D4 3.12565 0.00036 -0.00001 0.00003 0.00002 3.12567 D5 2.11222 0.00000 0.00004 -0.00010 -0.00006 2.11215 D6 -2.09954 0.00000 0.00004 -0.00010 -0.00006 -2.09960 D7 0.00735 0.00000 0.00004 -0.00010 -0.00007 0.00728 D8 -1.03420 0.00000 0.00002 -0.00009 -0.00007 -1.03427 D9 1.03723 0.00000 0.00002 -0.00009 -0.00007 1.03716 D10 -3.13907 0.00000 0.00002 -0.00009 -0.00007 -3.13914 D11 1.30900 0.00144 0.00000 0.00000 0.00000 1.30900 D12 -0.73594 0.00074 0.00001 -0.00006 -0.00006 -0.73600 D13 -2.95349 0.00074 0.00002 -0.00003 -0.00001 -2.95350 D14 -1.78551 0.00071 0.00005 -0.00007 -0.00003 -1.78553 D15 2.45274 0.00001 0.00006 -0.00014 -0.00008 2.45265 D16 0.23519 0.00001 0.00007 -0.00010 -0.00003 0.23515 D17 1.03689 0.00017 0.00000 0.00010 0.00011 1.03699 D18 3.12747 0.00017 0.00000 0.00011 0.00011 3.12757 D19 -1.05358 0.00016 0.00000 0.00009 0.00010 -1.05348 D20 -1.02198 -0.00023 0.00001 0.00006 0.00008 -1.02190 D21 1.06861 -0.00023 0.00001 0.00006 0.00008 1.06868 D22 -3.11244 -0.00024 0.00001 0.00005 0.00007 -3.11238 D23 -3.02353 0.00007 -0.00002 0.00005 0.00003 -3.02350 D24 -0.93295 0.00007 -0.00002 0.00005 0.00003 -0.93292 D25 1.16919 0.00007 -0.00002 0.00004 0.00002 1.16921 D26 1.12942 0.00016 0.00003 0.00006 0.00008 1.12951 D27 -0.97490 0.00016 0.00004 0.00007 0.00011 -0.97478 D28 -3.04700 0.00016 0.00003 0.00006 0.00009 -3.04690 D29 -3.11037 -0.00023 0.00003 0.00004 0.00007 -3.11030 D30 1.06849 -0.00023 0.00004 0.00005 0.00010 1.06859 D31 -1.00361 -0.00023 0.00003 0.00005 0.00008 -1.00353 D32 -1.10017 0.00007 0.00004 0.00009 0.00013 -1.10005 D33 3.07869 0.00007 0.00005 0.00010 0.00015 3.07885 D34 1.00659 0.00007 0.00004 0.00010 0.00013 1.00673 D35 -3.12732 0.00000 0.00002 0.00016 0.00019 -3.12714 D36 -1.04175 0.00000 0.00000 0.00014 0.00014 -1.04161 D37 1.04456 0.00000 0.00001 0.00013 0.00014 1.04471 D38 -1.02168 0.00000 0.00002 0.00017 0.00018 -1.02150 D39 1.06389 0.00000 0.00000 0.00014 0.00014 1.06403 D40 -3.13298 0.00000 0.00001 0.00013 0.00014 -3.13284 D41 1.06417 0.00000 0.00001 0.00016 0.00017 1.06434 D42 -3.13344 0.00000 -0.00001 0.00013 0.00012 -3.13332 D43 -1.04712 0.00000 0.00000 0.00012 0.00012 -1.04700 D44 -3.13085 0.00000 -0.00001 -0.00001 -0.00002 -3.13087 D45 -1.04458 0.00000 -0.00002 -0.00006 -0.00008 -1.04466 D46 1.05862 0.00000 0.00000 0.00001 0.00001 1.05862 D47 1.04198 0.00000 0.00002 0.00003 0.00005 1.04203 D48 3.12824 0.00000 0.00001 -0.00001 -0.00001 3.12824 D49 -1.05175 0.00000 0.00002 0.00005 0.00008 -1.05167 D50 -1.05896 0.00000 0.00002 0.00002 0.00004 -1.05892 D51 1.02731 0.00000 0.00001 -0.00003 -0.00002 1.02729 D52 3.13050 0.00000 0.00003 0.00004 0.00007 3.13057 D53 1.11030 0.00000 0.00016 0.00003 0.00019 1.11049 D54 -2.02745 0.00000 0.00016 0.00010 0.00026 -2.02719 D55 -3.06645 0.00000 0.00014 0.00000 0.00014 -3.06631 D56 0.07898 0.00000 0.00015 0.00007 0.00021 0.07919 D57 -0.97203 0.00000 0.00013 0.00000 0.00013 -0.97190 D58 2.17339 0.00000 0.00014 0.00007 0.00020 2.17360 D59 -3.13721 0.00000 0.00002 0.00003 0.00005 -3.13715 D60 0.00572 0.00000 0.00002 0.00007 0.00010 0.00581 D61 0.00074 0.00000 0.00002 -0.00003 -0.00002 0.00072 D62 -3.13952 0.00000 0.00002 0.00001 0.00003 -3.13950 D63 3.13835 0.00000 -0.00001 -0.00008 -0.00009 3.13827 D64 -0.00425 0.00000 -0.00004 -0.00004 -0.00008 -0.00433 D65 0.00048 0.00000 0.00000 -0.00001 -0.00002 0.00046 D66 3.14106 0.00000 -0.00003 0.00002 -0.00001 3.14105 D67 -0.00117 0.00000 0.00000 0.00001 0.00001 -0.00116 D68 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D69 3.13910 0.00000 0.00000 -0.00003 -0.00003 3.13908 D70 -0.00137 0.00000 0.00001 -0.00002 -0.00002 -0.00138 D71 0.00038 0.00000 -0.00003 0.00005 0.00002 0.00040 D72 -3.14076 0.00000 0.00001 -0.00003 -0.00001 -3.14077 D73 3.14085 0.00000 -0.00004 0.00005 0.00001 3.14086 D74 -0.00029 0.00000 0.00000 -0.00003 -0.00002 -0.00031 D75 0.00082 0.00000 0.00004 -0.00009 -0.00005 0.00076 D76 -3.14093 0.00000 0.00003 -0.00004 -0.00001 -3.14094 D77 -3.14123 0.00000 0.00000 -0.00002 -0.00002 -3.14125 D78 0.00021 0.00000 -0.00001 0.00003 0.00002 0.00023 D79 -0.00126 0.00000 -0.00002 0.00007 0.00005 -0.00121 D80 3.14133 0.00000 0.00000 0.00004 0.00004 3.14137 D81 3.14049 0.00000 -0.00001 0.00002 0.00001 3.14049 D82 -0.00011 0.00000 0.00001 -0.00001 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-2.993841D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3371 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5238 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0929 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1037 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5465 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9167 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0961 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8936 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8966 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8953 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.8 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.576 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6235 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.2114 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.5332 -DE/DX = 0.0 ! ! A6 A(3,2,34) 117.2045 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.7472 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.8702 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 112.1445 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 106.3917 -DE/DX = 0.0005 ! ! A11 A(4,3,9) 105.5886 -DE/DX = -0.0005 ! ! A12 A(5,3,9) 111.5782 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.7656 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.1078 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1707 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.2653 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2263 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1034 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0971 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.6518 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.697 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5256 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1282 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.7167 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5935 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.4188 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.0801 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4955 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7595 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2764 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5914 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5981 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.9348 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4331 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5952 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4753 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4561 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3007 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2429 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6146 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8478 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5376 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9585 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9692 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0723 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6106 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1743 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2151 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0393 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0698 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.891 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5341 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7876 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6782 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.2946 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4394 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.53 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4705 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9338 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9462 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.5183 -DE/DX = -0.0004 ! ! D2 D(29,1,2,34) -1.2002 -DE/DX = 0.0004 ! ! D3 D(33,1,2,3) 1.7684 -DE/DX = -0.0004 ! ! D4 D(33,1,2,34) 179.0865 -DE/DX = 0.0004 ! ! D5 D(2,1,29,30) 121.0211 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.2949 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.4211 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.2554 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.4287 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.8554 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 75.0002 -DE/DX = 0.0014 ! ! D12 D(1,2,3,5) -42.1665 -DE/DX = 0.0007 ! ! D13 D(1,2,3,9) -169.2226 -DE/DX = 0.0007 ! ! D14 D(34,2,3,4) -102.3019 -DE/DX = 0.0007 ! ! D15 D(34,2,3,5) 140.5314 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 13.4753 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.4092 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 179.1906 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -60.3657 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -58.5549 -DE/DX = -0.0002 ! ! D21 D(4,3,5,7) 61.2266 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) -178.3298 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) -173.2355 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -53.4541 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 66.9896 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 64.7111 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -55.8575 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) -174.5801 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) -178.2112 -DE/DX = -0.0002 ! ! D30 D(4,3,9,14) 61.2202 -DE/DX = -0.0002 ! ! D31 D(4,3,9,18) -57.5024 -DE/DX = -0.0002 ! ! D32 D(5,3,9,10) -63.0354 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 176.396 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 57.6734 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -179.1825 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.6878 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.8492 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.538 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.9567 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.5063 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.9727 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.5326 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.9956 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.3842 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.85 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.6542 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.7009 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.2352 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.2606 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.6738 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.8604 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.3647 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.6157 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -116.1646 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -175.6947 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 4.525 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -55.6935 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 124.5262 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.7487 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.3275 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0424 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8814 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.8143 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2434 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0273 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9696 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0673 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9969 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8575 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0783 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0216 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9523 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9573 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0165 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0468 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9619 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9794 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0119 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0721 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.985 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9365 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00785907 RMS(Int)= 0.00512148 Iteration 2 RMS(Cart)= 0.00013207 RMS(Int)= 0.00512131 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00512131 Iteration 1 RMS(Cart)= 0.00481882 RMS(Int)= 0.00310486 Iteration 2 RMS(Cart)= 0.00294190 RMS(Int)= 0.00345567 Iteration 3 RMS(Cart)= 0.00179128 RMS(Int)= 0.00394688 Iteration 4 RMS(Cart)= 0.00108893 RMS(Int)= 0.00431350 Iteration 5 RMS(Cart)= 0.00066132 RMS(Int)= 0.00455471 Iteration 6 RMS(Cart)= 0.00040138 RMS(Int)= 0.00470679 Iteration 7 RMS(Cart)= 0.00024353 RMS(Int)= 0.00480092 Iteration 8 RMS(Cart)= 0.00014773 RMS(Int)= 0.00485866 Iteration 9 RMS(Cart)= 0.00008960 RMS(Int)= 0.00489391 Iteration 10 RMS(Cart)= 0.00005434 RMS(Int)= 0.00491536 Iteration 11 RMS(Cart)= 0.00003295 RMS(Int)= 0.00492840 Iteration 12 RMS(Cart)= 0.00001998 RMS(Int)= 0.00493632 Iteration 13 RMS(Cart)= 0.00001212 RMS(Int)= 0.00494113 Iteration 14 RMS(Cart)= 0.00000735 RMS(Int)= 0.00494405 Iteration 15 RMS(Cart)= 0.00000446 RMS(Int)= 0.00494582 Iteration 16 RMS(Cart)= 0.00000270 RMS(Int)= 0.00494689 Iteration 17 RMS(Cart)= 0.00000164 RMS(Int)= 0.00494754 Iteration 18 RMS(Cart)= 0.00000099 RMS(Int)= 0.00494793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213114 -0.549744 0.202497 2 6 0 0.180145 0.412816 1.043265 3 6 0 1.279895 0.298643 2.091852 4 1 0 2.248678 0.423215 1.577699 5 6 0 1.295174 -1.065247 2.820746 6 1 0 1.450083 -1.897086 2.123569 7 1 0 2.101199 -1.107629 3.561807 8 1 0 0.346490 -1.248050 3.338548 9 14 0 1.226068 1.760518 3.330262 10 6 0 -0.373443 1.697555 4.341899 11 1 0 -0.436514 2.532714 5.049433 12 1 0 -1.246508 1.758546 3.681271 13 1 0 -0.462651 0.767070 4.914192 14 6 0 1.313345 3.401788 2.383887 15 1 0 1.294596 4.249239 3.079283 16 1 0 2.235383 3.479955 1.795537 17 1 0 0.470676 3.521440 1.692832 18 6 0 2.729150 1.639899 4.478398 19 6 0 4.034040 1.756562 3.960935 20 6 0 5.157549 1.666348 4.783050 21 6 0 5.002728 1.456793 6.155122 22 6 0 3.721404 1.338517 6.694115 23 6 0 2.602150 1.428760 5.863153 24 1 0 1.613706 1.333175 6.306737 25 1 0 3.592189 1.175877 7.761405 26 1 0 5.875735 1.386704 6.799089 27 1 0 6.152675 1.760302 4.355112 28 1 0 4.181470 1.922601 2.894896 29 6 0 -1.300508 -0.400276 -0.824164 30 1 0 -0.920645 -0.588118 -1.838028 31 1 0 -2.112576 -1.121555 -0.657106 32 1 0 -1.733881 0.605948 -0.807244 33 1 0 0.267387 -1.528452 0.241787 34 1 0 -0.338198 1.371801 0.965574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337186 0.000000 3 C 2.553135 1.523817 0.000000 4 H 2.982993 2.136482 1.103817 0.000000 5 C 3.065274 2.566592 1.546517 2.160984 0.000000 6 H 2.876121 2.848762 2.202543 2.513866 1.096362 7 H 4.117310 3.513581 2.193834 2.510361 1.095739 8 H 3.261228 2.838040 2.194938 3.084158 1.096147 9 Si 4.146260 2.853175 1.916673 2.430141 2.872165 10 C 4.712824 3.583015 3.123010 4.017494 3.568090 11 H 5.748412 4.574234 4.084657 4.869618 4.572867 12 H 4.300927 3.287157 3.322692 4.292370 3.895440 13 H 4.898606 3.939893 3.349850 4.312972 3.290874 14 C 4.764781 3.466318 3.117036 3.224389 4.488382 15 H 5.794767 4.483917 4.072156 4.219419 5.320772 16 H 4.977086 3.767925 3.334893 3.064522 4.753305 17 H 4.388987 3.189026 3.346711 3.574010 4.794756 18 C 5.633363 4.450089 3.097565 3.182016 3.481654 19 C 6.122354 5.017067 3.633775 3.262691 4.094390 20 C 7.398415 6.350739 4.914201 4.503464 5.121542 21 C 8.164861 7.104807 5.631249 5.441129 5.587908 22 C 7.822216 6.732722 5.312545 5.402260 5.164074 23 C 6.624441 5.489040 4.153099 4.416014 4.145419 24 H 6.644126 5.532296 4.352809 4.857471 4.243352 25 H 8.636851 7.573488 6.185473 6.372577 5.891437 26 H 9.183624 8.155839 6.668111 6.430145 6.543762 27 H 7.943790 6.960975 5.568015 4.974236 5.825232 28 H 5.716106 4.660321 3.420710 2.778282 4.154929 29 C 1.502930 2.518083 3.956022 4.363921 4.523839 30 H 2.160050 3.242755 4.590498 4.768081 5.180896 31 H 2.161907 3.240698 4.591578 5.138210 4.869433 32 H 2.160540 2.669303 4.193093 4.645655 5.013020 33 H 1.091006 2.102023 2.790374 3.085317 2.814593 34 H 2.071296 1.092871 2.244636 2.822488 3.471133 6 7 8 9 10 6 H 0.000000 7 H 1.765142 0.000000 8 H 1.765033 1.774420 0.000000 9 Si 3.858025 3.007612 3.134518 0.000000 10 C 4.600835 3.821184 3.193995 1.893623 0.000000 11 H 5.634098 4.680290 4.223079 2.513169 1.096391 12 H 4.802258 4.408670 3.419754 2.497367 1.096536 13 H 4.306258 3.452067 2.682922 2.519433 1.096029 14 C 5.307026 4.726843 4.844293 1.896578 3.095719 15 H 6.222129 5.438702 5.584471 2.502283 3.299643 16 H 5.443976 4.917687 5.320041 2.516061 4.057941 17 H 5.523151 5.251662 5.046963 2.520445 3.325154 18 C 4.437510 2.963675 3.913639 1.895262 3.106129 19 C 4.837551 3.478328 4.797196 2.877928 4.424310 20 C 5.789319 4.304376 5.807460 4.192374 5.548645 21 C 6.334289 4.660517 6.076991 4.726018 5.678817 22 C 6.043006 4.291858 5.416660 4.209548 4.735990 23 C 5.135465 3.461273 4.315894 2.901586 3.352702 24 H 5.287747 3.705377 4.132640 3.031879 2.818177 25 H 6.768820 5.007402 5.997637 5.057209 5.262262 26 H 7.227044 5.563166 7.034900 5.813080 6.722100 27 H 6.361655 5.026810 6.617807 5.032075 6.526433 28 H 4.758722 3.735584 4.995690 2.991691 4.784526 29 C 4.300618 5.595418 4.556259 5.320890 5.652305 30 H 4.798750 6.209642 5.370110 6.069241 6.611749 31 H 4.585426 5.962828 4.693427 5.945754 5.996834 32 H 4.999246 6.060758 4.995282 5.216635 5.436549 33 H 2.252946 3.816084 3.110436 4.612491 5.256302 34 H 3.901861 4.340352 3.600475 2.861779 3.392186 11 12 13 14 15 11 H 0.000000 12 H 1.768415 0.000000 13 H 1.771008 1.765658 0.000000 14 C 3.304910 3.307007 4.061815 0.000000 15 H 3.134437 3.608760 4.310488 1.096404 0.000000 16 H 4.315570 4.317731 4.936106 1.096549 1.767734 17 H 3.614878 3.163922 4.339909 1.096341 1.769402 18 C 3.338357 4.056518 3.337564 3.081515 3.290004 19 C 4.666165 5.287948 4.701917 3.549089 3.807270 20 C 5.667018 6.498797 5.693202 4.852385 4.949400 21 C 5.653805 6.727848 5.646768 5.622879 5.568554 22 C 4.628107 5.825273 4.582684 5.351065 5.237243 23 C 3.333816 4.436387 3.275876 4.202279 4.173096 24 H 2.687584 3.905744 2.563380 4.445012 4.361390 25 H 5.042445 6.356098 4.971466 6.250241 6.053657 26 H 6.649746 7.783662 6.641681 6.661079 6.558803 27 H 6.670542 7.429803 6.712795 5.477164 5.605665 28 H 5.132255 5.487097 5.194291 3.267303 3.712316 29 C 6.621786 4.996235 5.915524 5.619564 6.602231 30 H 7.577011 6.006303 6.902084 6.223714 7.244810 31 H 6.980505 5.278879 6.109707 6.437794 7.376643 32 H 6.300496 4.659697 5.863174 5.223563 6.127833 33 H 6.332615 4.992623 5.256781 5.476302 6.518302 34 H 4.246797 2.889568 3.996595 2.976584 3.925995 16 17 18 19 20 16 H 0.000000 17 H 1.768180 0.000000 18 C 3.290495 4.049726 0.000000 19 C 3.300637 4.577843 1.408587 0.000000 20 C 4.555597 5.912495 2.447578 1.395093 0.000000 21 C 5.545933 6.686875 2.830917 2.417163 1.396590 22 C 5.548881 6.351789 2.446385 2.782584 2.412914 23 C 4.570276 5.129724 1.406504 2.403372 2.784445 24 H 5.034489 5.232891 2.163589 3.397066 3.871879 25 H 6.537682 7.216169 3.426118 3.869883 3.400222 26 H 6.532182 7.735995 3.917999 3.403491 2.158334 27 H 4.985360 6.517243 3.427860 2.154995 1.087307 28 H 2.724188 4.215595 2.167172 1.088918 2.140916 29 C 5.866988 4.985199 6.965459 7.483751 8.798766 30 H 6.301787 5.593855 7.627732 7.979624 9.266377 31 H 6.789263 5.809716 7.579006 8.209187 9.498548 32 H 5.548823 4.428379 6.994691 7.571549 8.936869 33 H 5.601008 5.258162 5.835032 6.229853 7.398886 34 H 3.428771 2.409176 4.671234 5.313821 6.697993 21 22 23 24 25 21 C 0.000000 22 C 1.395096 0.000000 23 C 2.418431 1.396915 0.000000 24 H 3.394663 2.143007 1.087623 0.000000 25 H 2.156079 1.087316 2.155804 2.460731 0.000000 26 H 1.087082 2.157425 3.405012 4.290707 2.486983 27 H 2.157437 3.399988 3.871736 4.959186 4.301218 28 H 3.394189 3.871288 3.398334 4.310626 4.958604 29 C 9.585923 9.206928 7.955898 7.896027 10.006735 30 H 10.156696 9.902424 8.705519 8.743655 10.752975 31 H 10.182430 9.701944 8.440765 8.270792 10.425635 32 H 9.725244 9.304148 7.998273 7.895817 10.105126 33 H 8.142646 7.860171 6.767273 6.839965 8.655193 34 H 7.447424 7.021229 5.712719 5.686778 7.853002 26 27 28 29 30 26 H 0.000000 27 H 2.487829 0.000000 28 H 4.289573 2.458500 0.000000 29 C 10.621005 9.329681 7.019918 0.000000 30 H 11.166490 9.690301 7.398369 1.098864 0.000000 31 H 11.211571 10.086714 7.842105 1.098911 1.760634 32 H 10.787591 9.496326 7.101464 1.095712 1.774728 33 H 9.107685 7.897593 5.853956 2.206202 2.573184 34 H 8.523091 7.332894 4.945004 2.696193 3.469973 31 32 33 34 31 H 0.000000 32 H 1.774885 0.000000 33 H 2.576392 3.108247 0.000000 34 H 3.463861 2.382718 3.049929 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2156676 0.2920220 0.2824179 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.3406009006 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006081 -0.001801 -0.003708 Rot= 1.000000 -0.000074 0.000216 -0.000200 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937391322 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000890467 -0.000528241 0.000925008 2 6 0.000133760 -0.000829215 0.000322034 3 6 -0.001374623 0.001481349 0.000821013 4 1 0.000363715 -0.001430734 0.000062783 5 6 0.001293880 0.000525234 -0.001916819 6 1 0.000083042 -0.000201923 0.000048817 7 1 0.000001581 0.000038065 -0.000084447 8 1 0.000006391 0.000380324 -0.000224098 9 14 -0.000887334 -0.000192411 0.001027285 10 6 0.000039807 0.000281014 0.000178960 11 1 -0.000100960 -0.000018384 0.000060569 12 1 0.000028158 -0.000012232 -0.000014518 13 1 0.000023029 -0.000014157 -0.000010433 14 6 0.000041522 -0.000076642 -0.000117683 15 1 0.000018769 -0.000057412 0.000027672 16 1 0.000009626 0.000060906 -0.000023555 17 1 0.000045400 0.000058150 0.000047851 18 6 0.000025863 0.000047481 -0.000026769 19 6 -0.000001137 -0.000012541 0.000044188 20 6 0.000013299 0.000001705 -0.000008928 21 6 0.000000767 0.000005129 -0.000007093 22 6 -0.000003653 -0.000002927 -0.000006356 23 6 -0.000002218 -0.000015065 0.000013970 24 1 0.000000294 0.000005541 0.000005227 25 1 -0.000001571 0.000000161 -0.000000076 26 1 -0.000001514 0.000005964 -0.000001279 27 1 -0.000001601 0.000005630 0.000003103 28 1 0.000022784 0.000019003 -0.000008138 29 6 0.000098184 0.000048482 -0.000123622 30 1 -0.000051395 0.000015945 0.000006676 31 1 0.000051299 0.000011580 0.000020708 32 1 -0.000002140 -0.000020612 -0.000014277 33 1 0.000075397 0.000131988 -0.000058762 34 1 0.000942046 0.000288847 -0.000969012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916819 RMS 0.000438137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664311 RMS 0.000287102 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 17 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.00099 0.00153 0.00238 0.00254 Eigenvalues --- 0.00298 0.00829 0.01361 0.01933 0.02008 Eigenvalues --- 0.02087 0.02134 0.02145 0.02178 0.02414 Eigenvalues --- 0.02425 0.02564 0.02623 0.02904 0.03095 Eigenvalues --- 0.03207 0.03739 0.04410 0.04697 0.05241 Eigenvalues --- 0.05275 0.05397 0.05457 0.05539 0.05637 Eigenvalues --- 0.07121 0.07151 0.08469 0.10054 0.11960 Eigenvalues --- 0.12591 0.13275 0.13686 0.14024 0.14549 Eigenvalues --- 0.15200 0.15346 0.15724 0.15958 0.15970 Eigenvalues --- 0.16003 0.16005 0.16026 0.16041 0.16132 Eigenvalues --- 0.16190 0.16445 0.16760 0.16836 0.17256 Eigenvalues --- 0.17584 0.18947 0.19383 0.19755 0.19939 Eigenvalues --- 0.20068 0.21363 0.21998 0.22023 0.23469 Eigenvalues --- 0.27839 0.31219 0.33192 0.33758 0.33832 Eigenvalues --- 0.33872 0.34001 0.34025 0.34046 0.34082 Eigenvalues --- 0.34098 0.34161 0.34252 0.34357 0.34477 Eigenvalues --- 0.34538 0.34810 0.34944 0.35111 0.35127 Eigenvalues --- 0.35127 0.35155 0.35558 0.41268 0.41392 Eigenvalues --- 0.44269 0.45561 0.46110 0.46346 0.59393 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.41483733D-04 EMin= 8.65910522D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03165472 RMS(Int)= 0.00099210 Iteration 2 RMS(Cart)= 0.00129350 RMS(Int)= 0.00010260 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00010259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010259 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000439 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000480 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52691 -0.00003 0.00000 -0.00011 -0.00011 2.52681 R2 2.84013 0.00002 0.00000 -0.00004 -0.00004 2.84008 R3 2.06170 -0.00009 0.00000 -0.00107 -0.00107 2.06064 R4 2.87960 -0.00039 0.00000 -0.00165 -0.00165 2.87795 R5 2.06523 -0.00012 0.00000 -0.00022 -0.00022 2.06501 R6 2.08591 0.00013 0.00000 0.00044 0.00044 2.08635 R7 2.92249 -0.00166 0.00000 -0.00085 -0.00085 2.92164 R8 3.62199 0.00083 0.00000 0.00094 0.00094 3.62293 R9 2.07182 0.00013 0.00000 0.00017 0.00017 2.07199 R10 2.07065 -0.00006 0.00000 -0.00007 -0.00007 2.07058 R11 2.07142 -0.00017 0.00000 -0.00003 -0.00003 2.07139 R12 3.57843 0.00011 0.00000 -0.00061 -0.00061 3.57782 R13 3.58401 0.00003 0.00000 0.00047 0.00047 3.58449 R14 3.58153 0.00005 0.00000 -0.00035 -0.00035 3.58118 R15 2.07188 0.00003 0.00000 -0.00007 -0.00007 2.07181 R16 2.07215 -0.00001 0.00000 0.00000 0.00000 2.07215 R17 2.07119 0.00000 0.00000 -0.00012 -0.00012 2.07107 R18 2.07190 -0.00003 0.00000 0.00016 0.00016 2.07206 R19 2.07218 0.00003 0.00000 -0.00012 -0.00012 2.07206 R20 2.07178 -0.00006 0.00000 -0.00024 -0.00024 2.07154 R21 2.66184 0.00003 0.00000 0.00004 0.00004 2.66188 R22 2.65791 0.00002 0.00000 -0.00008 -0.00008 2.65783 R23 2.63634 0.00000 0.00000 -0.00012 -0.00012 2.63623 R24 2.05776 0.00001 0.00000 -0.00003 -0.00003 2.05773 R25 2.63917 -0.00001 0.00000 0.00013 0.00013 2.63930 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63635 0.00000 0.00000 -0.00014 -0.00014 2.63621 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63979 0.00000 0.00000 0.00016 0.00016 2.63994 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05531 0.00000 0.00000 0.00001 0.00001 2.05532 R32 2.07655 -0.00003 0.00000 0.00003 0.00003 2.07658 R33 2.07664 -0.00004 0.00000 -0.00009 -0.00009 2.07655 R34 2.07059 -0.00002 0.00000 -0.00008 -0.00008 2.07052 A1 2.17816 0.00000 0.00000 -0.00136 -0.00136 2.17680 A2 2.08700 -0.00005 0.00000 0.00135 0.00134 2.08834 A3 2.01802 0.00004 0.00000 -0.00001 -0.00001 2.01801 A4 2.20308 -0.00009 0.00000 0.00624 0.00563 2.20870 A5 2.03473 -0.00003 0.00000 -0.00058 -0.00120 2.03353 A6 2.04538 0.00012 0.00000 -0.00580 -0.00641 2.03897 A7 1.88014 0.00023 0.00000 -0.00197 -0.00268 1.87746 A8 1.97962 -0.00046 0.00000 -0.00632 -0.00642 1.97320 A9 1.94680 0.00038 0.00000 0.01075 0.01067 1.95746 A10 1.88640 -0.00104 0.00000 -0.03545 -0.03552 1.85088 A11 1.81268 0.00067 0.00000 0.03691 0.03688 1.84956 A12 1.94808 0.00026 0.00000 -0.00205 -0.00192 1.94616 A13 1.95068 0.00036 0.00000 0.00183 0.00183 1.95251 A14 1.93921 -0.00003 0.00000 -0.00095 -0.00095 1.93825 A15 1.94031 -0.00062 0.00000 0.00098 0.00098 1.94129 A16 1.87212 -0.00011 0.00000 -0.00280 -0.00280 1.86932 A17 1.87145 0.00014 0.00000 0.00060 0.00059 1.87204 A18 1.88674 0.00027 0.00000 0.00023 0.00023 1.88697 A19 1.92148 0.00027 0.00000 -0.00196 -0.00196 1.91953 A20 1.91382 -0.00010 0.00000 0.00334 0.00334 1.91716 A21 1.89716 -0.00009 0.00000 -0.00066 -0.00066 1.89651 A22 1.91158 -0.00004 0.00000 -0.00020 -0.00020 1.91138 A23 1.92212 -0.00007 0.00000 0.00157 0.00157 1.92370 A24 1.89744 0.00003 0.00000 -0.00208 -0.00208 1.89536 A25 1.94768 0.00018 0.00000 0.00114 0.00114 1.94882 A26 1.92712 -0.00006 0.00000 -0.00250 -0.00250 1.92462 A27 1.95620 -0.00006 0.00000 0.00016 0.00016 1.95636 A28 1.87614 -0.00004 0.00000 0.00054 0.00054 1.87668 A29 1.88078 -0.00005 0.00000 0.00054 0.00054 1.88131 A30 1.87234 0.00003 0.00000 0.00017 0.00017 1.87251 A31 1.93009 -0.00012 0.00000 -0.00336 -0.00336 1.92674 A32 1.94778 0.00009 0.00000 0.00089 0.00089 1.94867 A33 1.95369 0.00009 0.00000 0.00302 0.00301 1.95670 A34 1.87505 -0.00001 0.00000 -0.00044 -0.00044 1.87461 A35 1.87789 0.00000 0.00000 -0.00102 -0.00101 1.87687 A36 1.87582 -0.00005 0.00000 0.00082 0.00082 1.87664 A37 2.10235 0.00005 0.00000 -0.00016 -0.00016 2.10219 A38 2.13456 -0.00002 0.00000 0.00012 0.00012 2.13468 A39 2.04627 -0.00002 0.00000 0.00003 0.00003 2.04630 A40 2.12258 0.00002 0.00000 -0.00001 -0.00001 2.12257 A41 2.09174 0.00002 0.00000 -0.00002 -0.00002 2.09172 A42 2.06887 -0.00003 0.00000 0.00003 0.00003 2.06890 A43 2.09367 -0.00001 0.00000 0.00001 0.00001 2.09368 A44 2.09386 0.00001 0.00000 0.00001 0.00001 2.09387 A45 2.09565 0.00000 0.00000 -0.00002 -0.00002 2.09563 A46 2.08760 0.00000 0.00000 0.00000 0.00000 2.08760 A47 2.09743 0.00000 0.00000 -0.00005 -0.00005 2.09738 A48 2.09815 0.00000 0.00000 0.00005 0.00005 2.09820 A49 2.09508 0.00001 0.00000 -0.00001 -0.00001 2.09507 A50 2.09562 0.00000 0.00000 0.00009 0.00009 2.09571 A51 2.09248 -0.00001 0.00000 -0.00008 -0.00008 2.09240 A52 2.12117 0.00000 0.00000 -0.00002 -0.00002 2.12115 A53 2.09070 0.00000 0.00000 0.00017 0.00017 2.09087 A54 2.07132 -0.00001 0.00000 -0.00015 -0.00015 2.07117 A55 1.94245 0.00008 0.00000 -0.00035 -0.00035 1.94210 A56 1.94501 -0.00007 0.00000 0.00052 0.00052 1.94553 A57 1.94652 0.00002 0.00000 0.00043 0.00043 1.94695 A58 1.85826 -0.00001 0.00000 -0.00027 -0.00027 1.85799 A59 1.88384 -0.00004 0.00000 -0.00035 -0.00035 1.88349 A60 1.88402 0.00001 0.00000 -0.00004 -0.00004 1.88398 D1 -3.13787 0.00010 0.00000 0.03550 0.03556 -3.10232 D2 0.00119 0.00000 0.00000 -0.03206 -0.03212 -0.03093 D3 0.00873 0.00000 0.00000 0.04086 0.04093 0.04965 D4 -3.13539 -0.00010 0.00000 -0.02669 -0.02675 3.12105 D5 2.11216 -0.00004 0.00000 0.00181 0.00181 2.11396 D6 -2.09960 -0.00004 0.00000 0.00159 0.00159 -2.09801 D7 0.00728 -0.00006 0.00000 0.00219 0.00219 0.00947 D8 -1.03427 0.00005 0.00000 -0.00337 -0.00337 -1.03763 D9 1.03716 0.00005 0.00000 -0.00359 -0.00359 1.03358 D10 -3.13914 0.00003 0.00000 -0.00298 -0.00298 3.14106 D11 1.39626 -0.00014 0.00000 0.00000 0.00001 1.39627 D12 -0.69075 0.00129 0.00000 0.04955 0.04955 -0.64120 D13 -2.90840 0.00099 0.00000 0.04851 0.04852 -2.85988 D14 -1.74280 -0.00004 0.00000 0.06791 0.06787 -1.67493 D15 2.45338 0.00138 0.00000 0.11746 0.11741 2.57078 D16 0.23573 0.00108 0.00000 0.11642 0.11637 0.35211 D17 1.04708 -0.00038 0.00000 0.00204 0.00214 1.04921 D18 3.13765 -0.00028 0.00000 -0.00093 -0.00084 3.13682 D19 -1.04340 -0.00038 0.00000 -0.00062 -0.00053 -1.04393 D20 -1.03636 0.00033 0.00000 0.03256 0.03246 -1.00390 D21 1.05422 0.00042 0.00000 0.02958 0.02949 1.08371 D22 -3.12684 0.00032 0.00000 0.02990 0.02980 -3.09704 D23 -3.01914 -0.00002 0.00000 0.00979 0.00979 -3.00935 D24 -0.92856 0.00008 0.00000 0.00681 0.00682 -0.92174 D25 1.17357 -0.00002 0.00000 0.00712 0.00713 1.18070 D26 1.13891 -0.00033 0.00000 -0.00975 -0.00988 1.12903 D27 -0.96539 -0.00039 0.00000 -0.01040 -0.01052 -0.97590 D28 -3.03750 -0.00031 0.00000 -0.00943 -0.00955 -3.04705 D29 -3.12399 0.00049 0.00000 0.01350 0.01364 -3.11034 D30 1.05491 0.00043 0.00000 0.01286 0.01300 1.06791 D31 -1.01721 0.00051 0.00000 0.01382 0.01397 -1.00324 D32 -1.09575 -0.00023 0.00000 -0.00830 -0.00832 -1.10407 D33 3.08314 -0.00029 0.00000 -0.00894 -0.00896 3.07418 D34 1.01102 -0.00021 0.00000 -0.00797 -0.00800 1.00303 D35 -3.12714 0.00000 0.00000 0.00209 0.00209 -3.12504 D36 -1.04161 0.00002 0.00000 0.00185 0.00185 -1.03976 D37 1.04471 -0.00002 0.00000 0.00048 0.00048 1.04518 D38 -1.02150 0.00002 0.00000 0.00487 0.00487 -1.01663 D39 1.06403 0.00004 0.00000 0.00462 0.00462 1.06865 D40 -3.13284 0.00000 0.00000 0.00325 0.00325 -3.12959 D41 1.06434 -0.00002 0.00000 0.00315 0.00315 1.06749 D42 -3.13332 0.00001 0.00000 0.00291 0.00291 -3.13041 D43 -1.04700 -0.00004 0.00000 0.00154 0.00154 -1.04547 D44 -3.13087 0.00015 0.00000 0.00703 0.00703 -3.12384 D45 -1.04466 0.00011 0.00000 0.00481 0.00481 -1.03984 D46 1.05862 0.00017 0.00000 0.00860 0.00860 1.06722 D47 1.04203 -0.00010 0.00000 0.00747 0.00747 1.04950 D48 3.12824 -0.00013 0.00000 0.00526 0.00525 3.13349 D49 -1.05167 -0.00008 0.00000 0.00904 0.00904 -1.04263 D50 -1.05892 0.00000 0.00000 0.00694 0.00694 -1.05198 D51 1.02729 -0.00004 0.00000 0.00472 0.00472 1.03201 D52 3.13057 0.00002 0.00000 0.00851 0.00851 3.13908 D53 1.11049 -0.00013 0.00000 -0.00289 -0.00289 1.10760 D54 -2.02719 -0.00012 0.00000 -0.00212 -0.00212 -2.02931 D55 -3.06631 0.00010 0.00000 -0.00475 -0.00475 -3.07106 D56 0.07919 0.00011 0.00000 -0.00398 -0.00398 0.07521 D57 -0.97190 0.00003 0.00000 -0.00533 -0.00533 -0.97723 D58 2.17360 0.00004 0.00000 -0.00456 -0.00456 2.16904 D59 -3.13715 0.00001 0.00000 0.00006 0.00006 -3.13709 D60 0.00581 0.00001 0.00000 0.00091 0.00091 0.00672 D61 0.00072 0.00000 0.00000 -0.00067 -0.00067 0.00006 D62 -3.13950 0.00000 0.00000 0.00017 0.00017 -3.13932 D63 3.13827 -0.00001 0.00000 -0.00107 -0.00107 3.13720 D64 -0.00433 -0.00001 0.00000 -0.00016 -0.00016 -0.00449 D65 0.00046 0.00000 0.00000 -0.00032 -0.00032 0.00014 D66 3.14105 0.00000 0.00000 0.00059 0.00059 -3.14154 D67 -0.00116 0.00000 0.00000 0.00039 0.00039 -0.00077 D68 3.14157 0.00000 0.00000 0.00032 0.00032 -3.14130 D69 3.13908 0.00000 0.00000 -0.00044 -0.00044 3.13863 D70 -0.00138 0.00000 0.00000 -0.00051 -0.00051 -0.00189 D71 0.00040 0.00000 0.00000 0.00089 0.00089 0.00129 D72 -3.14077 0.00000 0.00000 -0.00057 -0.00057 -3.14134 D73 3.14086 0.00000 0.00000 0.00096 0.00096 -3.14137 D74 -0.00031 0.00000 0.00000 -0.00050 -0.00050 -0.00081 D75 0.00076 0.00000 0.00000 -0.00186 -0.00186 -0.00109 D76 -3.14094 0.00000 0.00000 -0.00083 -0.00083 3.14142 D77 -3.14125 0.00000 0.00000 -0.00040 -0.00040 3.14153 D78 0.00023 0.00000 0.00000 0.00063 0.00063 0.00086 D79 -0.00121 0.00000 0.00000 0.00159 0.00159 0.00038 D80 3.14137 0.00000 0.00000 0.00069 0.00069 -3.14112 D81 3.14049 0.00000 0.00000 0.00056 0.00056 3.14105 D82 -0.00011 0.00000 0.00000 -0.00034 -0.00034 -0.00045 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.153404 0.001800 NO RMS Displacement 0.031749 0.001200 NO Predicted change in Energy=-2.836271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241561 -0.567616 0.230499 2 6 0 0.178965 0.411846 1.037793 3 6 0 1.281101 0.314232 2.084278 4 1 0 2.248190 0.402458 1.559033 5 6 0 1.310422 -1.052137 2.807121 6 1 0 1.477046 -1.880423 2.108278 7 1 0 2.116942 -1.088324 3.547915 8 1 0 0.363870 -1.248104 3.323976 9 14 0 1.223965 1.768490 3.332240 10 6 0 -0.376665 1.693129 4.340648 11 1 0 -0.445612 2.523666 5.053002 12 1 0 -1.247215 1.754409 3.676740 13 1 0 -0.463736 0.758559 4.906452 14 6 0 1.309521 3.419219 2.401793 15 1 0 1.295674 4.257390 3.108592 16 1 0 2.229434 3.503426 1.811074 17 1 0 0.464044 3.550946 1.716593 18 6 0 2.727249 1.642667 4.479246 19 6 0 4.031927 1.761486 3.961679 20 6 0 5.155759 1.667489 4.782821 21 6 0 5.001575 1.451374 6.154017 22 6 0 3.720607 1.329327 6.692829 23 6 0 2.600871 1.424565 5.862934 24 1 0 1.612703 1.326521 6.306614 25 1 0 3.591820 1.160813 7.759261 26 1 0 5.874930 1.377802 6.797123 27 1 0 6.150694 1.763528 4.354898 28 1 0 4.178824 1.933031 2.896453 29 6 0 -1.302229 -0.412602 -0.822916 30 1 0 -0.913281 -0.661641 -1.820030 31 1 0 -2.150329 -1.087543 -0.642132 32 1 0 -1.687982 0.612320 -0.857922 33 1 0 0.188997 -1.565180 0.322964 34 1 0 -0.272645 1.395507 0.887543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337128 0.000000 3 C 2.555905 1.522946 0.000000 4 H 2.984109 2.133887 1.104051 0.000000 5 C 3.046701 2.560070 1.546067 2.133771 0.000000 6 H 2.864110 2.843493 2.203516 2.471412 1.096450 7 H 4.103526 3.508130 2.192721 2.489037 1.095701 8 H 3.224780 2.831299 2.195234 3.064317 1.096130 9 Si 4.150416 2.863040 1.917170 2.461573 2.870394 10 C 4.692818 3.585981 3.121017 4.036468 3.568537 11 H 5.731858 4.579495 4.083681 4.895294 4.573183 12 H 4.275478 3.286412 3.316990 4.304685 3.895439 13 H 4.865454 3.936978 3.347618 4.322796 3.291421 14 C 4.797418 3.490407 3.121308 3.269891 4.489690 15 H 5.824706 4.508155 4.074055 4.262502 5.318099 16 H 5.017710 3.789493 3.338404 3.111251 4.752878 17 H 4.434964 3.224281 3.358436 3.622290 4.805620 18 C 5.634806 4.455589 3.097088 3.208623 3.473525 19 C 6.132627 5.021549 3.631284 3.286545 4.081185 20 C 7.406106 6.353768 4.911865 4.521844 5.107483 21 C 8.164243 7.107316 5.630080 5.458501 5.576190 22 C 7.814017 6.735312 5.312282 5.420604 5.155491 23 C 6.616081 5.493015 4.153658 4.437640 4.139723 24 H 6.629119 5.536489 4.354630 4.878243 4.242150 25 H 8.623487 7.575398 6.185592 6.389308 5.884354 26 H 9.182411 8.157633 6.666735 6.445318 6.531421 27 H 7.956495 6.963604 5.564990 4.989880 5.809631 28 H 5.735882 4.665564 3.417153 2.803335 4.140887 29 C 1.502907 2.517119 3.956470 4.352411 4.517977 30 H 2.159796 3.242303 4.583804 4.748187 5.148579 31 H 2.162222 3.239741 4.601412 5.139280 4.886245 32 H 2.160797 2.668223 4.190567 4.623761 5.019300 33 H 1.090442 2.102311 2.797697 3.104794 2.773417 34 H 2.070392 1.092756 2.239522 2.791354 3.490249 6 7 8 9 10 6 H 0.000000 7 H 1.763361 0.000000 8 H 1.765477 1.774525 0.000000 9 Si 3.857033 3.000884 3.136825 0.000000 10 C 4.603259 3.818767 3.198885 1.893299 0.000000 11 H 5.635957 4.677439 4.227415 2.513722 1.096354 12 H 4.805588 4.406277 3.425656 2.495118 1.096534 13 H 4.308206 3.452028 2.686235 2.519214 1.095964 14 C 5.310407 4.720536 4.850626 1.896828 3.095442 15 H 6.221437 5.426246 5.587943 2.499957 3.300017 16 H 5.444287 4.910544 5.324119 2.516927 4.058038 17 H 5.538896 5.254392 5.062074 2.522885 3.323242 18 C 4.426812 2.949265 3.908551 1.895077 3.107417 19 C 4.819337 3.458292 4.787373 2.877654 4.425378 20 C 5.768344 4.284146 5.795784 4.192063 5.550125 21 C 6.315946 4.643591 6.066681 4.725814 5.680864 22 C 6.029441 4.278698 5.409251 4.209470 4.738432 23 C 5.126731 3.450813 4.312035 2.901476 3.354878 24 H 5.284781 3.700831 4.133329 3.032054 2.820817 25 H 6.756848 4.996930 5.991185 5.057125 5.264897 26 H 7.207127 5.546314 7.023526 5.812876 6.724295 27 H 6.337875 5.005540 6.604548 5.031750 6.527754 28 H 4.739542 3.715420 4.985606 2.991350 4.784948 29 C 4.297763 5.590304 4.546499 5.329554 5.652713 30 H 4.757174 6.178928 5.332527 6.084344 6.617163 31 H 4.620743 5.980476 4.698615 5.944613 5.975460 32 H 5.002951 6.064737 5.015928 5.231981 5.469262 33 H 2.223915 3.787436 3.022778 4.608715 5.203685 34 H 3.909391 4.353978 3.651032 2.890589 3.467468 11 12 13 14 15 11 H 0.000000 12 H 1.768734 0.000000 13 H 1.771272 1.765715 0.000000 14 C 3.303243 3.306657 4.061633 0.000000 15 H 3.133466 3.613031 4.309251 1.096489 0.000000 16 H 4.315773 4.315885 4.936479 1.096486 1.767462 17 H 3.607548 3.161982 4.339747 1.096213 1.768710 18 C 3.342514 4.056214 3.338643 3.079269 3.280987 19 C 4.671216 5.286831 4.702068 3.548636 3.800575 20 C 5.672865 6.498389 5.693871 4.850918 4.940737 21 C 5.659848 6.728752 5.648543 5.619863 5.557161 22 C 4.633881 5.827241 4.585372 5.347333 5.224998 23 C 3.338423 4.438019 3.278756 4.198301 4.161110 24 H 2.690977 3.908767 2.568002 4.440600 4.349465 25 H 5.047975 6.358899 4.974722 6.245938 6.040678 26 H 6.656141 7.784830 6.643552 6.658023 6.547280 27 H 6.676556 7.428932 6.713036 5.476576 5.598557 28 H 5.136629 5.484765 5.193539 3.268997 3.709474 29 C 6.624339 4.994583 5.907652 5.648260 6.634356 30 H 7.589694 6.013592 6.889457 6.278379 7.305317 31 H 6.955677 5.248330 6.086007 6.445692 7.383169 32 H 6.335278 4.696999 5.894758 5.243037 6.158082 33 H 6.284476 4.932564 5.180172 5.515554 6.548800 34 H 4.318994 2.976275 4.073555 2.981880 3.947539 16 17 18 19 20 16 H 0.000000 17 H 1.768555 0.000000 18 C 3.290804 4.049182 0.000000 19 C 3.302793 4.579560 1.408609 0.000000 20 C 4.556899 5.912813 2.447537 1.395031 0.000000 21 C 5.545885 6.684917 2.830902 2.417175 1.396659 22 C 5.548138 6.348521 2.446403 2.782600 2.412912 23 C 4.569158 5.126370 1.406461 2.403375 2.784441 24 H 5.032808 5.228363 2.163662 3.397140 3.871879 25 H 6.536426 7.211765 3.426100 3.869901 3.400267 26 H 6.532122 7.733824 3.917985 3.403472 2.158364 27 H 4.987441 6.518704 3.427833 2.154947 1.087307 28 H 2.728426 4.220107 2.167168 1.088905 2.140865 29 C 5.894559 5.027777 6.969487 7.488139 8.800948 30 H 6.356835 5.670151 7.631787 7.984659 9.265837 31 H 6.802760 5.823583 7.581117 8.217805 9.507852 32 H 5.552313 4.460366 7.002945 7.567462 8.931302 33 H 5.662917 5.309670 5.831611 6.251005 7.416819 34 H 3.399505 2.424037 4.686234 5.302225 6.686909 21 22 23 24 25 21 C 0.000000 22 C 1.395024 0.000000 23 C 2.418435 1.396998 0.000000 24 H 3.394602 2.142995 1.087631 0.000000 25 H 2.156071 1.087318 2.155829 2.460598 0.000000 26 H 1.087082 2.157391 3.405049 4.290665 2.487043 27 H 2.157485 3.399966 3.871732 4.959186 4.301254 28 H 3.394207 3.871291 3.398306 4.310688 4.958608 29 C 9.585924 9.205955 7.956756 7.896301 10.004054 30 H 10.150654 9.894727 8.702267 8.739320 10.741512 31 H 10.187417 9.701072 8.438038 8.262759 10.421650 32 H 9.727357 9.315619 8.013982 7.920554 10.120918 33 H 8.140128 7.837449 6.741438 6.796538 8.620252 34 H 7.453608 7.046402 5.745647 5.738086 7.887311 26 27 28 29 30 26 H 0.000000 27 H 2.487829 0.000000 28 H 4.289556 2.458468 0.000000 29 C 10.619894 9.332275 7.026922 0.000000 30 H 11.157709 9.690764 7.409930 1.098880 0.000000 31 H 11.217184 10.099796 7.855165 1.098863 1.760433 32 H 10.788110 9.483860 7.089359 1.095672 1.774483 33 H 9.105258 7.929604 5.897376 2.205727 2.573679 34 H 8.527376 7.308712 4.913270 2.693505 3.460234 31 32 33 34 31 H 0.000000 32 H 1.774786 0.000000 33 H 2.575265 3.107901 0.000000 34 H 3.468593 2.379749 3.049185 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2136786 0.2920873 0.2822514 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.2328430967 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.006531 0.003351 0.003265 Rot= 1.000000 -0.000359 -0.000425 -0.000441 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937664847 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001912795 -0.000835264 0.001891514 2 6 0.003177193 0.001881596 -0.002544655 3 6 -0.001071163 -0.003930156 0.000299086 4 1 -0.000089926 0.002877245 0.000344216 5 6 0.000070183 -0.000096429 0.000140222 6 1 -0.000018440 0.000074332 -0.000102599 7 1 -0.000068482 0.000038298 -0.000008968 8 1 0.000011455 -0.000003415 -0.000006313 9 14 -0.000054227 0.000054572 -0.000072441 10 6 0.000006548 0.000040603 -0.000049854 11 1 0.000008956 -0.000009879 0.000018070 12 1 -0.000001975 -0.000026286 0.000004042 13 1 -0.000005046 -0.000015055 0.000020353 14 6 0.000021446 0.000019006 0.000145707 15 1 0.000013496 0.000018709 -0.000038492 16 1 0.000010509 -0.000007899 -0.000032305 17 1 -0.000061975 -0.000070043 -0.000018980 18 6 0.000029578 -0.000049131 0.000023078 19 6 -0.000030269 0.000074712 0.000013751 20 6 0.000024372 0.000027464 0.000058092 21 6 0.000044718 -0.000135469 -0.000071228 22 6 -0.000076860 0.000154124 0.000009294 23 6 0.000039479 -0.000103523 0.000034905 24 1 -0.000017451 0.000004479 -0.000003490 25 1 0.000004943 0.000006194 -0.000000789 26 1 -0.000004501 0.000018472 0.000003531 27 1 -0.000002822 0.000016549 0.000004773 28 1 0.000002647 -0.000025420 -0.000012046 29 6 -0.000039205 -0.000026171 -0.000096304 30 1 0.000002592 0.000004804 0.000022973 31 1 0.000008624 -0.000000829 0.000008744 32 1 0.000006418 0.000013980 -0.000000141 33 1 0.000011702 -0.000098457 -0.000002509 34 1 -0.000039723 0.000108289 0.000018762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930156 RMS 0.000723300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272941 RMS 0.000276453 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 17 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-04 DEPred=-2.84D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.1467D+00 6.6501D-01 Trust test= 9.64D-01 RLast= 2.22D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00099 0.00153 0.00238 0.00254 Eigenvalues --- 0.00299 0.00877 0.01362 0.01935 0.02009 Eigenvalues --- 0.02087 0.02134 0.02145 0.02178 0.02411 Eigenvalues --- 0.02422 0.02565 0.02623 0.02905 0.03099 Eigenvalues --- 0.03193 0.03792 0.04416 0.04681 0.05242 Eigenvalues --- 0.05271 0.05396 0.05453 0.05540 0.05637 Eigenvalues --- 0.07117 0.07152 0.08472 0.10031 0.11962 Eigenvalues --- 0.12574 0.13287 0.13673 0.14034 0.14546 Eigenvalues --- 0.15204 0.15345 0.15728 0.15956 0.15969 Eigenvalues --- 0.16003 0.16005 0.16027 0.16042 0.16131 Eigenvalues --- 0.16191 0.16457 0.16761 0.16844 0.17260 Eigenvalues --- 0.17588 0.18940 0.19378 0.19750 0.19936 Eigenvalues --- 0.20074 0.21355 0.21998 0.22023 0.23469 Eigenvalues --- 0.27769 0.31224 0.33194 0.33760 0.33831 Eigenvalues --- 0.33873 0.34002 0.34025 0.34046 0.34082 Eigenvalues --- 0.34098 0.34163 0.34256 0.34355 0.34477 Eigenvalues --- 0.34539 0.34806 0.34943 0.35111 0.35127 Eigenvalues --- 0.35127 0.35155 0.35571 0.41268 0.41392 Eigenvalues --- 0.44270 0.45561 0.46110 0.46346 0.59404 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.92195244D-06 EMin= 8.65910896D-04 Quartic linear search produced a step of -0.00326. Iteration 1 RMS(Cart)= 0.00443900 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52681 0.00019 0.00000 0.00031 0.00031 2.52711 R2 2.84008 0.00006 0.00000 0.00026 0.00026 2.84035 R3 2.06064 0.00009 0.00000 0.00022 0.00023 2.06086 R4 2.87795 -0.00032 0.00001 -0.00105 -0.00105 2.87690 R5 2.06501 0.00011 0.00000 0.00033 0.00033 2.06534 R6 2.08635 -0.00001 0.00000 -0.00003 -0.00003 2.08632 R7 2.92164 0.00000 0.00000 0.00006 0.00006 2.92171 R8 3.62293 0.00000 0.00000 -0.00002 -0.00002 3.62290 R9 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R10 2.07058 -0.00006 0.00000 -0.00016 -0.00016 2.07041 R11 2.07139 -0.00001 0.00000 -0.00008 -0.00008 2.07130 R12 3.57782 -0.00002 0.00000 -0.00007 -0.00007 3.57775 R13 3.58449 -0.00006 0.00000 -0.00024 -0.00024 3.58424 R14 3.58118 0.00005 0.00000 0.00011 0.00011 3.58129 R15 2.07181 0.00001 0.00000 0.00007 0.00007 2.07188 R16 2.07215 0.00000 0.00000 -0.00004 -0.00004 2.07211 R17 2.07107 0.00002 0.00000 0.00005 0.00005 2.07112 R18 2.07206 -0.00001 0.00000 -0.00010 -0.00011 2.07196 R19 2.07206 0.00003 0.00000 0.00012 0.00012 2.07217 R20 2.07154 0.00005 0.00000 0.00017 0.00017 2.07172 R21 2.66188 0.00000 0.00000 0.00005 0.00005 2.66194 R22 2.65783 0.00002 0.00000 -0.00002 -0.00002 2.65781 R23 2.63623 0.00003 0.00000 0.00005 0.00005 2.63627 R24 2.05773 0.00001 0.00000 0.00004 0.00004 2.05778 R25 2.63930 -0.00004 0.00000 -0.00007 -0.00007 2.63924 R26 2.05471 0.00000 0.00000 -0.00001 -0.00001 2.05470 R27 2.63621 0.00004 0.00000 0.00006 0.00006 2.63628 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63994 -0.00004 0.00000 -0.00006 -0.00006 2.63988 R30 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R31 2.05532 0.00001 0.00000 0.00002 0.00002 2.05535 R32 2.07658 -0.00002 0.00000 -0.00009 -0.00009 2.07649 R33 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 R34 2.07052 0.00001 0.00000 0.00003 0.00003 2.07055 A1 2.17680 0.00001 0.00000 -0.00013 -0.00013 2.17667 A2 2.08834 0.00002 0.00000 0.00034 0.00034 2.08868 A3 2.01801 -0.00003 0.00000 -0.00021 -0.00021 2.01780 A4 2.20870 -0.00001 -0.00002 0.00017 0.00015 2.20885 A5 2.03353 0.00011 0.00000 -0.00007 -0.00007 2.03346 A6 2.03897 -0.00004 0.00002 -0.00013 -0.00011 2.03887 A7 1.87746 0.00002 0.00001 -0.00002 -0.00001 1.87746 A8 1.97320 0.00025 0.00002 -0.00016 -0.00014 1.97307 A9 1.95746 -0.00033 -0.00003 -0.00037 -0.00040 1.95706 A10 1.85088 0.00076 0.00012 -0.00022 -0.00011 1.85078 A11 1.84956 -0.00078 -0.00012 0.00023 0.00011 1.84967 A12 1.94616 0.00008 0.00001 0.00055 0.00056 1.94671 A13 1.95251 -0.00017 -0.00001 -0.00104 -0.00105 1.95146 A14 1.93825 0.00001 0.00000 0.00017 0.00017 1.93843 A15 1.94129 0.00003 0.00000 -0.00012 -0.00012 1.94117 A16 1.86932 0.00010 0.00001 0.00069 0.00069 1.87002 A17 1.87204 0.00006 0.00000 0.00027 0.00026 1.87231 A18 1.88697 -0.00001 0.00000 0.00011 0.00011 1.88708 A19 1.91953 0.00003 0.00001 0.00020 0.00021 1.91974 A20 1.91716 -0.00006 -0.00001 -0.00128 -0.00129 1.91587 A21 1.89651 0.00003 0.00000 0.00046 0.00046 1.89697 A22 1.91138 0.00001 0.00000 0.00003 0.00003 1.91141 A23 1.92370 -0.00004 -0.00001 -0.00011 -0.00011 1.92358 A24 1.89536 0.00003 0.00001 0.00069 0.00069 1.89605 A25 1.94882 -0.00001 0.00000 -0.00012 -0.00013 1.94869 A26 1.92462 0.00001 0.00001 0.00018 0.00019 1.92481 A27 1.95636 0.00001 0.00000 0.00005 0.00005 1.95641 A28 1.87668 0.00001 0.00000 0.00008 0.00008 1.87676 A29 1.88131 -0.00001 0.00000 -0.00022 -0.00022 1.88109 A30 1.87251 -0.00001 0.00000 0.00003 0.00003 1.87254 A31 1.92674 0.00009 0.00001 0.00162 0.00163 1.92837 A32 1.94867 0.00000 0.00000 -0.00035 -0.00035 1.94831 A33 1.95670 -0.00013 -0.00001 -0.00151 -0.00152 1.95518 A34 1.87461 -0.00002 0.00000 0.00017 0.00018 1.87479 A35 1.87687 0.00002 0.00000 0.00031 0.00032 1.87719 A36 1.87664 0.00003 0.00000 -0.00021 -0.00021 1.87643 A37 2.10219 0.00002 0.00000 -0.00013 -0.00013 2.10206 A38 2.13468 -0.00002 0.00000 0.00011 0.00011 2.13479 A39 2.04630 0.00000 0.00000 0.00003 0.00003 2.04633 A40 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A41 2.09172 0.00000 0.00000 -0.00003 -0.00003 2.09169 A42 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A43 2.09368 -0.00001 0.00000 -0.00004 -0.00004 2.09364 A44 2.09387 0.00000 0.00000 0.00005 0.00005 2.09393 A45 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09562 A46 2.08760 0.00000 0.00000 0.00002 0.00002 2.08762 A47 2.09738 0.00000 0.00000 -0.00001 -0.00001 2.09737 A48 2.09820 0.00000 0.00000 -0.00001 -0.00001 2.09819 A49 2.09507 0.00001 0.00000 0.00004 0.00004 2.09511 A50 2.09571 -0.00001 0.00000 -0.00005 -0.00005 2.09566 A51 2.09240 0.00000 0.00000 0.00001 0.00002 2.09242 A52 2.12115 0.00000 0.00000 -0.00005 -0.00005 2.12110 A53 2.09087 -0.00001 0.00000 -0.00008 -0.00008 2.09079 A54 2.07117 0.00001 0.00000 0.00013 0.00013 2.07129 A55 1.94210 -0.00001 0.00000 -0.00008 -0.00008 1.94202 A56 1.94553 -0.00001 0.00000 -0.00004 -0.00005 1.94549 A57 1.94695 -0.00001 0.00000 -0.00007 -0.00007 1.94688 A58 1.85799 0.00001 0.00000 0.00010 0.00010 1.85809 A59 1.88349 0.00001 0.00000 0.00005 0.00005 1.88354 A60 1.88398 0.00001 0.00000 0.00006 0.00006 1.88404 D1 -3.10232 -0.00056 -0.00012 0.00071 0.00060 -3.10172 D2 -0.03093 0.00059 0.00010 0.00010 0.00021 -0.03072 D3 0.04965 -0.00055 -0.00013 0.00086 0.00073 0.05038 D4 3.12105 0.00059 0.00009 0.00025 0.00034 3.12138 D5 2.11396 0.00000 -0.00001 0.00160 0.00160 2.11556 D6 -2.09801 0.00001 -0.00001 0.00164 0.00164 -2.09637 D7 0.00947 0.00001 -0.00001 0.00164 0.00163 0.01111 D8 -1.03763 0.00000 0.00001 0.00146 0.00147 -1.03616 D9 1.03358 0.00000 0.00001 0.00150 0.00151 1.03509 D10 3.14106 0.00000 0.00001 0.00150 0.00151 -3.14061 D11 1.39627 0.00227 0.00000 0.00000 0.00000 1.39627 D12 -0.64120 0.00119 -0.00016 0.00037 0.00021 -0.64099 D13 -2.85988 0.00115 -0.00016 0.00006 -0.00010 -2.85998 D14 -1.67493 0.00112 -0.00022 0.00061 0.00039 -1.67454 D15 2.57078 0.00004 -0.00038 0.00098 0.00060 2.57138 D16 0.35211 0.00000 -0.00038 0.00067 0.00029 0.35240 D17 1.04921 0.00026 -0.00001 0.00116 0.00116 1.05037 D18 3.13682 0.00028 0.00000 0.00145 0.00145 3.13826 D19 -1.04393 0.00029 0.00000 0.00162 0.00162 -1.04231 D20 -1.00390 -0.00037 -0.00011 0.00141 0.00131 -1.00259 D21 1.08371 -0.00036 -0.00010 0.00169 0.00160 1.08531 D22 -3.09704 -0.00035 -0.00010 0.00186 0.00177 -3.09527 D23 -3.00935 0.00009 -0.00003 0.00099 0.00096 -3.00839 D24 -0.92174 0.00010 -0.00002 0.00128 0.00125 -0.92049 D25 1.18070 0.00011 -0.00002 0.00144 0.00142 1.18212 D26 1.12903 0.00026 0.00003 0.00023 0.00026 1.12929 D27 -0.97590 0.00027 0.00003 0.00087 0.00090 -0.97500 D28 -3.04705 0.00025 0.00003 0.00051 0.00054 -3.04652 D29 -3.11034 -0.00037 -0.00004 0.00015 0.00011 -3.11023 D30 1.06791 -0.00036 -0.00004 0.00079 0.00075 1.06866 D31 -1.00324 -0.00038 -0.00005 0.00043 0.00038 -1.00286 D32 -1.10407 0.00012 0.00003 0.00029 0.00032 -1.10375 D33 3.07418 0.00013 0.00003 0.00093 0.00096 3.07514 D34 1.00303 0.00011 0.00003 0.00057 0.00060 1.00362 D35 -3.12504 0.00002 -0.00001 0.00326 0.00325 -3.12179 D36 -1.03976 0.00004 -0.00001 0.00340 0.00340 -1.03636 D37 1.04518 0.00003 0.00000 0.00359 0.00359 1.04878 D38 -1.01663 -0.00003 -0.00002 0.00183 0.00181 -1.01482 D39 1.06865 -0.00002 -0.00002 0.00197 0.00196 1.07061 D40 -3.12959 -0.00002 -0.00001 0.00216 0.00215 -3.12743 D41 1.06749 -0.00001 -0.00001 0.00263 0.00262 1.07011 D42 -3.13041 0.00000 -0.00001 0.00278 0.00277 -3.12764 D43 -1.04547 0.00000 -0.00001 0.00297 0.00296 -1.04251 D44 -3.12384 -0.00001 -0.00002 0.00536 0.00533 -3.11851 D45 -1.03984 0.00002 -0.00002 0.00642 0.00641 -1.03344 D46 1.06722 -0.00002 -0.00003 0.00485 0.00482 1.07205 D47 1.04950 -0.00001 -0.00002 0.00589 0.00586 1.05536 D48 3.13349 0.00002 -0.00002 0.00696 0.00694 3.14043 D49 -1.04263 -0.00002 -0.00003 0.00538 0.00535 -1.03727 D50 -1.05198 0.00001 -0.00002 0.00558 0.00556 -1.04643 D51 1.03201 0.00005 -0.00002 0.00665 0.00663 1.03865 D52 3.13908 0.00000 -0.00003 0.00507 0.00505 -3.13906 D53 1.10760 -0.00002 0.00001 -0.00463 -0.00462 1.10298 D54 -2.02931 -0.00004 0.00001 -0.00622 -0.00621 -2.03553 D55 -3.07106 0.00001 0.00002 -0.00416 -0.00414 -3.07520 D56 0.07521 -0.00001 0.00001 -0.00575 -0.00574 0.06948 D57 -0.97723 0.00002 0.00002 -0.00375 -0.00374 -0.98096 D58 2.16904 0.00000 0.00001 -0.00535 -0.00533 2.16371 D59 -3.13709 -0.00001 0.00000 -0.00078 -0.00078 -3.13787 D60 0.00672 -0.00003 0.00000 -0.00182 -0.00182 0.00489 D61 0.00006 0.00001 0.00000 0.00073 0.00074 0.00079 D62 -3.13932 -0.00001 0.00000 -0.00030 -0.00031 -3.13963 D63 3.13720 0.00004 0.00000 0.00190 0.00191 3.13911 D64 -0.00449 0.00000 0.00000 0.00103 0.00103 -0.00345 D65 0.00014 0.00001 0.00000 0.00036 0.00036 0.00050 D66 -3.14154 -0.00002 0.00000 -0.00051 -0.00052 3.14112 D67 -0.00077 -0.00001 0.00000 -0.00040 -0.00040 -0.00117 D68 -3.14130 -0.00001 0.00000 -0.00060 -0.00060 3.14128 D69 3.13863 0.00001 0.00000 0.00063 0.00063 3.13927 D70 -0.00189 0.00001 0.00000 0.00043 0.00043 -0.00147 D71 0.00129 -0.00003 0.00000 -0.00105 -0.00105 0.00024 D72 -3.14134 0.00001 0.00000 0.00029 0.00029 -3.14105 D73 -3.14137 -0.00003 0.00000 -0.00084 -0.00085 3.14097 D74 -0.00081 0.00001 0.00000 0.00049 0.00049 -0.00032 D75 -0.00109 0.00005 0.00001 0.00212 0.00213 0.00103 D76 3.14142 0.00002 0.00000 0.00073 0.00074 -3.14103 D77 3.14153 0.00001 0.00000 0.00078 0.00079 -3.14087 D78 0.00086 -0.00002 0.00000 -0.00060 -0.00060 0.00026 D79 0.00038 -0.00005 -0.00001 -0.00179 -0.00180 -0.00141 D80 -3.14112 -0.00002 0.00000 -0.00093 -0.00093 3.14113 D81 3.14105 -0.00002 0.00000 -0.00041 -0.00041 3.14064 D82 -0.00045 0.00001 0.00000 0.00046 0.00046 0.00001 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.024320 0.001800 NO RMS Displacement 0.004439 0.001200 NO Predicted change in Energy=-1.442695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241104 -0.565965 0.229520 2 6 0 0.179557 0.412507 1.038213 3 6 0 1.281440 0.313742 2.084049 4 1 0 2.248431 0.402800 1.558799 5 6 0 1.311090 -1.053761 2.804801 6 1 0 1.479047 -1.880076 2.103958 7 1 0 2.116629 -1.090571 3.546506 8 1 0 0.364013 -1.251321 3.319991 9 14 0 1.223728 1.766743 3.333430 10 6 0 -0.376606 1.689924 4.342131 11 1 0 -0.447094 2.521721 5.052921 12 1 0 -1.247464 1.747981 3.678369 13 1 0 -0.461553 0.756375 4.909990 14 6 0 1.307315 3.417125 2.402453 15 1 0 1.298773 4.256486 3.107836 16 1 0 2.223899 3.498843 1.806122 17 1 0 0.458073 3.548603 1.721729 18 6 0 2.727260 1.641546 4.480279 19 6 0 4.031913 1.756489 3.961701 20 6 0 5.155983 1.663796 4.782709 21 6 0 5.002009 1.453422 6.154784 22 6 0 3.721004 1.337025 6.694844 23 6 0 2.601094 1.429621 5.864937 24 1 0 1.612901 1.335233 6.309379 25 1 0 3.592438 1.173683 7.762101 26 1 0 5.875505 1.381148 6.797843 27 1 0 6.150908 1.756188 4.353973 28 1 0 4.178595 1.922936 2.895613 29 6 0 -1.301562 -0.409144 -0.824040 30 1 0 -0.912858 -0.658598 -1.821091 31 1 0 -2.150693 -1.082824 -0.643372 32 1 0 -1.685693 0.616411 -0.858862 33 1 0 0.188866 -1.564030 0.320707 34 1 0 -0.271970 1.396571 0.889091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337291 0.000000 3 C 2.555642 1.522390 0.000000 4 H 2.983835 2.133388 1.104034 0.000000 5 C 3.046199 2.559520 1.546101 2.133705 0.000000 6 H 2.863446 2.842607 2.202790 2.469953 1.096443 7 H 4.103233 3.507566 2.192810 2.489680 1.095616 8 H 3.222871 2.829992 2.195142 3.064138 1.096086 9 Si 4.149882 2.862214 1.917158 2.461640 2.870944 10 C 4.692650 3.585664 3.121206 4.036638 3.569245 11 H 5.730745 4.578139 4.083773 4.895362 4.574858 12 H 4.273367 3.284859 3.315758 4.303878 3.893466 13 H 4.868674 3.939533 3.349611 4.324293 3.294037 14 C 4.794188 3.487222 3.119781 3.268578 4.488955 15 H 5.823397 4.506901 4.073532 4.260547 5.318901 16 H 5.008451 3.780806 3.333218 3.106003 4.749399 17 H 4.432291 3.221780 3.357608 3.623259 4.804419 18 C 5.635001 4.455237 3.097640 3.209176 3.475261 19 C 6.130387 5.019334 3.629352 3.284390 4.079068 20 C 7.404857 6.352305 4.910956 4.520792 5.106900 21 C 8.165594 7.107661 5.631375 5.459769 5.579537 22 C 7.817933 6.737510 5.315826 5.424039 5.162942 23 C 6.619546 5.495055 4.157137 4.440896 4.146773 24 H 6.634499 5.539953 4.359670 4.882759 4.252111 25 H 8.629148 7.578773 6.190354 6.393870 5.894139 26 H 9.184064 8.158151 6.668181 6.446737 6.535063 27 H 7.953699 6.961090 5.562816 4.987382 5.806856 28 H 5.730307 4.660862 3.411986 2.797037 4.134194 29 C 1.503047 2.517302 3.956191 4.351968 4.517740 30 H 2.159823 3.242878 4.583722 4.748049 5.147910 31 H 2.162316 3.239414 4.600952 5.138961 4.886173 32 H 2.160885 2.668264 4.190013 4.622558 5.019224 33 H 1.090561 2.102760 2.798057 3.105334 2.773173 34 H 2.070636 1.092931 2.239091 2.790791 3.490008 6 7 8 9 10 6 H 0.000000 7 H 1.763739 0.000000 8 H 1.765607 1.774489 0.000000 9 Si 3.856951 3.001152 3.138152 0.000000 10 C 4.604103 3.818428 3.200658 1.893264 0.000000 11 H 5.637572 4.678740 4.230459 2.513620 1.096393 12 H 4.803689 4.403622 3.423611 2.495220 1.096515 13 H 4.311684 3.452148 2.690818 2.519237 1.095989 14 C 5.308382 4.720505 4.850369 1.896699 3.095346 15 H 6.220744 5.427001 5.590593 2.501069 3.304182 16 H 5.438408 4.909497 5.321188 2.516582 4.057852 17 H 5.537060 5.253813 5.059898 2.521673 3.319320 18 C 4.427952 2.951146 3.911506 1.895137 3.107315 19 C 4.815904 3.456363 4.786669 2.877626 4.425403 20 C 5.766679 4.283970 5.796587 4.192092 5.550165 21 C 6.319230 4.647626 6.071465 4.725846 5.680769 22 C 6.037577 4.287105 5.418353 4.209530 4.738164 23 C 5.134009 3.458496 4.320733 2.901606 3.354608 24 H 5.295441 3.711029 4.145651 3.032149 2.820285 25 H 6.768046 5.007604 6.002975 5.057236 5.264599 26 H 7.210894 5.550652 7.028648 5.812906 6.724192 27 H 6.333346 5.003143 6.603209 5.031771 6.527861 28 H 4.730452 3.708988 4.980667 2.991207 4.785036 29 C 4.297510 5.590174 4.544931 5.328802 5.652517 30 H 4.755966 6.178631 5.330332 6.084107 6.617282 31 H 4.621519 5.980399 4.696849 5.943206 5.974174 32 H 5.002632 6.064545 5.015230 5.230994 5.469595 33 H 2.223609 3.787640 3.020624 4.608849 5.203828 34 H 3.908756 4.353520 3.650354 2.889452 3.467058 11 12 13 14 15 11 H 0.000000 12 H 1.768802 0.000000 13 H 1.771181 1.765737 0.000000 14 C 3.302224 3.307703 4.061555 0.000000 15 H 3.137008 3.619589 4.312457 1.096433 0.000000 16 H 4.316327 4.315228 4.936272 1.096547 1.767580 17 H 3.601480 3.159040 4.336733 1.096304 1.768945 18 C 3.343523 4.056207 3.337170 3.079981 3.280562 19 C 4.673098 5.286981 4.700076 3.551394 3.801201 20 C 5.674814 6.498521 5.691777 4.853042 4.940173 21 C 5.661103 6.728693 5.646760 5.620221 5.554730 22 C 4.633837 5.826978 4.584391 5.345776 5.220831 23 C 3.338189 4.437774 3.277956 4.196765 4.157982 24 H 2.688869 3.908230 2.568409 4.437536 4.345374 25 H 5.047244 6.358564 4.974287 6.243448 6.035458 26 H 6.657396 7.784753 6.641735 6.658304 6.544479 27 H 6.678937 7.429160 6.710695 5.479738 5.598889 28 H 5.139019 5.485019 5.191296 3.274149 3.712663 29 C 6.622594 4.992775 5.911273 5.644185 6.632457 30 H 7.588373 6.012290 6.892987 6.275269 7.303676 31 H 6.952895 5.244685 6.088980 6.440839 7.380962 32 H 6.333523 4.696696 5.898962 5.238155 6.155637 33 H 6.284239 4.930147 5.183517 5.513302 6.548159 34 H 4.316725 2.975760 4.075957 2.977758 3.945780 16 17 18 19 20 16 H 0.000000 17 H 1.768542 0.000000 18 C 3.294547 4.049157 0.000000 19 C 3.309265 4.582737 1.408636 0.000000 20 C 4.563396 5.915441 2.447581 1.395055 0.000000 21 C 5.550901 6.684992 2.830873 2.417137 1.396623 22 C 5.551070 6.345838 2.446335 2.782568 2.412924 23 C 4.571426 5.123358 1.406452 2.403413 2.784512 24 H 5.033274 5.222946 2.163615 3.397156 3.871964 25 H 6.538574 7.207675 3.426045 3.869863 3.400244 26 H 6.537288 7.733910 3.917954 3.403442 2.158326 27 H 4.994977 6.523023 3.427895 2.154998 1.087302 28 H 2.737025 4.226473 2.167192 1.088928 2.140928 29 C 5.883790 5.024044 6.969400 7.485936 8.799579 30 H 6.346671 5.668471 7.632062 7.982736 9.264691 31 H 6.791815 5.818030 7.580792 8.215412 9.506512 32 H 5.540349 4.455663 7.002248 7.564960 8.929326 33 H 5.655131 5.307952 5.832770 6.249135 7.416237 34 H 3.389670 2.420226 4.685299 5.300366 6.685383 21 22 23 24 25 21 C 0.000000 22 C 1.395058 0.000000 23 C 2.418464 1.396966 0.000000 24 H 3.394690 2.143055 1.087642 0.000000 25 H 2.156064 1.087312 2.155805 2.460705 0.000000 26 H 1.087080 2.157413 3.405059 4.290746 2.487012 27 H 2.157442 3.399971 3.871800 4.959266 4.301211 28 H 3.394209 3.871284 3.398346 4.310682 4.958595 29 C 9.586874 9.209174 7.959535 7.900798 10.008915 30 H 10.151889 9.898299 8.705374 8.744104 10.746744 31 H 10.188651 9.704736 8.440968 8.267550 10.427240 32 H 9.727136 9.317195 8.015443 7.923453 10.123745 33 H 8.142962 7.843579 6.746798 6.804248 8.628657 34 H 7.452893 7.046570 5.745837 5.738992 7.888067 26 27 28 29 30 26 H 0.000000 27 H 2.487770 0.000000 28 H 4.289574 2.458585 0.000000 29 C 10.621136 9.329512 7.021861 0.000000 30 H 11.159232 9.688105 7.405032 1.098830 0.000000 31 H 11.218854 10.097030 7.849770 1.098867 1.760461 32 H 10.788034 9.480773 7.084699 1.095688 1.774488 33 H 9.108526 7.926981 5.891266 2.205806 2.573110 34 H 8.526726 7.306716 4.910267 2.693600 3.461147 31 32 33 34 31 H 0.000000 32 H 1.774841 0.000000 33 H 2.575760 3.108002 0.000000 34 H 3.467771 2.379622 3.049686 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145987 0.2920645 0.2821579 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.2296537873 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000491 -0.000106 0.000365 Rot= 1.000000 -0.000015 0.000022 -0.000029 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937666365 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001926946 -0.000767778 0.001925019 2 6 0.002940160 0.001864380 -0.002860715 3 6 -0.000946162 -0.003947904 0.000532428 4 1 -0.000069342 0.002893600 0.000356622 5 6 0.000032446 -0.000026595 0.000030044 6 1 0.000001059 0.000011705 -0.000016026 7 1 -0.000012474 0.000007962 -0.000002536 8 1 -0.000001631 -0.000016438 0.000006494 9 14 -0.000030187 0.000009017 -0.000023243 10 6 0.000010542 0.000033528 0.000013371 11 1 -0.000001500 -0.000017227 -0.000003246 12 1 -0.000004229 -0.000014547 -0.000003277 13 1 -0.000002974 -0.000014661 0.000002114 14 6 0.000017446 0.000006027 0.000020362 15 1 -0.000008983 0.000001496 -0.000006149 16 1 -0.000005694 0.000009799 0.000001078 17 1 -0.000013058 -0.000007300 0.000010065 18 6 0.000042354 -0.000008050 -0.000021754 19 6 -0.000028878 -0.000001041 0.000000460 20 6 0.000005493 -0.000007100 0.000022470 21 6 0.000016398 0.000012665 -0.000018641 22 6 -0.000038173 -0.000016463 -0.000003928 23 6 0.000012214 -0.000001812 0.000032619 24 1 -0.000003147 -0.000002571 -0.000001336 25 1 0.000002611 0.000003665 0.000003094 26 1 -0.000004812 0.000010070 0.000005024 27 1 -0.000002600 0.000011747 -0.000001608 28 1 0.000002909 0.000007012 0.000002285 29 6 -0.000003404 -0.000016990 -0.000003791 30 1 0.000008688 0.000001396 0.000000382 31 1 0.000007250 -0.000001198 -0.000001479 32 1 0.000002802 -0.000000632 0.000001180 33 1 0.000003435 -0.000007505 0.000004822 34 1 -0.000001613 -0.000008255 -0.000002203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947904 RMS 0.000724901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279873 RMS 0.000274143 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 17 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-06 DEPred=-1.44D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.1467D+00 7.3464D-02 Trust test= 1.05D+00 RLast= 2.45D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00085 0.00098 0.00154 0.00236 0.00255 Eigenvalues --- 0.00295 0.00875 0.01335 0.01935 0.02008 Eigenvalues --- 0.02087 0.02134 0.02145 0.02223 0.02421 Eigenvalues --- 0.02446 0.02555 0.02622 0.02934 0.03078 Eigenvalues --- 0.03299 0.03795 0.04380 0.04688 0.05256 Eigenvalues --- 0.05276 0.05382 0.05447 0.05532 0.05639 Eigenvalues --- 0.07117 0.07153 0.08461 0.09945 0.12003 Eigenvalues --- 0.12543 0.13259 0.13660 0.14031 0.14546 Eigenvalues --- 0.15207 0.15346 0.15735 0.15956 0.15969 Eigenvalues --- 0.16004 0.16005 0.16028 0.16042 0.16105 Eigenvalues --- 0.16191 0.16354 0.16643 0.16851 0.17233 Eigenvalues --- 0.17597 0.18817 0.19386 0.19666 0.19907 Eigenvalues --- 0.20155 0.21369 0.22000 0.22033 0.23472 Eigenvalues --- 0.27968 0.30761 0.33144 0.33744 0.33820 Eigenvalues --- 0.33868 0.34007 0.34027 0.34038 0.34079 Eigenvalues --- 0.34096 0.34154 0.34182 0.34360 0.34461 Eigenvalues --- 0.34580 0.34785 0.34939 0.35111 0.35127 Eigenvalues --- 0.35127 0.35153 0.35570 0.41272 0.41391 Eigenvalues --- 0.44207 0.45562 0.46046 0.46347 0.59291 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.49825933D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05209 -0.05209 Iteration 1 RMS(Cart)= 0.00070006 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 0.00001 0.00002 0.00001 0.00003 2.52714 R2 2.84035 -0.00001 0.00001 -0.00002 -0.00001 2.84034 R3 2.06086 0.00001 0.00001 0.00002 0.00003 2.06089 R4 2.87690 -0.00003 -0.00005 -0.00008 -0.00014 2.87677 R5 2.06534 -0.00001 0.00002 -0.00003 -0.00001 2.06533 R6 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 R7 2.92171 0.00003 0.00000 0.00013 0.00014 2.92184 R8 3.62290 0.00001 0.00000 0.00007 0.00007 3.62297 R9 2.07198 0.00000 0.00000 0.00000 0.00000 2.07197 R10 2.07041 -0.00001 -0.00001 -0.00003 -0.00004 2.07037 R11 2.07130 0.00001 0.00000 0.00003 0.00002 2.07132 R12 3.57775 0.00000 0.00000 0.00000 -0.00001 3.57774 R13 3.58424 0.00000 -0.00001 0.00000 -0.00001 3.58423 R14 3.58129 0.00002 0.00001 0.00011 0.00012 3.58141 R15 2.07188 -0.00001 0.00000 -0.00003 -0.00003 2.07186 R16 2.07211 0.00000 0.00000 0.00001 0.00001 2.07213 R17 2.07112 0.00001 0.00000 0.00002 0.00002 2.07114 R18 2.07196 0.00000 -0.00001 -0.00001 -0.00002 2.07194 R19 2.07217 0.00000 0.00001 -0.00001 0.00000 2.07217 R20 2.07172 0.00000 0.00001 0.00001 0.00002 2.07173 R21 2.66194 -0.00002 0.00000 -0.00006 -0.00006 2.66188 R22 2.65781 0.00002 0.00000 0.00006 0.00006 2.65787 R23 2.63627 0.00001 0.00000 0.00004 0.00004 2.63631 R24 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R25 2.63924 -0.00001 0.00000 -0.00003 -0.00003 2.63920 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63628 0.00002 0.00000 0.00004 0.00005 2.63632 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63988 -0.00002 0.00000 -0.00006 -0.00006 2.63982 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05535 0.00000 0.00000 0.00000 0.00000 2.05535 R32 2.07649 0.00000 0.00000 0.00000 -0.00001 2.07648 R33 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 R34 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A1 2.17667 0.00003 -0.00001 0.00013 0.00012 2.17678 A2 2.08868 -0.00002 0.00002 -0.00007 -0.00006 2.08862 A3 2.01780 -0.00001 -0.00001 -0.00005 -0.00006 2.01774 A4 2.20885 0.00000 0.00001 -0.00011 -0.00010 2.20875 A5 2.03346 0.00007 0.00000 0.00001 0.00001 2.03346 A6 2.03887 0.00000 -0.00001 0.00009 0.00009 2.03895 A7 1.87746 0.00000 0.00000 0.00003 0.00003 1.87749 A8 1.97307 0.00027 -0.00001 0.00013 0.00012 1.97319 A9 1.95706 -0.00027 -0.00002 0.00014 0.00012 1.95718 A10 1.85078 0.00077 -0.00001 -0.00006 -0.00007 1.85071 A11 1.84967 -0.00079 0.00001 -0.00012 -0.00012 1.84955 A12 1.94671 0.00000 0.00003 -0.00014 -0.00011 1.94660 A13 1.95146 -0.00003 -0.00005 -0.00013 -0.00018 1.95128 A14 1.93843 0.00000 0.00001 0.00000 0.00001 1.93844 A15 1.94117 0.00002 -0.00001 0.00008 0.00008 1.94125 A16 1.87002 0.00002 0.00004 0.00008 0.00012 1.87014 A17 1.87231 0.00000 0.00001 -0.00001 0.00001 1.87231 A18 1.88708 -0.00001 0.00001 -0.00003 -0.00003 1.88705 A19 1.91974 0.00000 0.00001 0.00004 0.00006 1.91979 A20 1.91587 0.00001 -0.00007 0.00026 0.00020 1.91607 A21 1.89697 0.00000 0.00002 -0.00001 0.00001 1.89698 A22 1.91141 -0.00001 0.00000 -0.00017 -0.00017 1.91125 A23 1.92358 -0.00001 -0.00001 -0.00011 -0.00011 1.92347 A24 1.89605 0.00000 0.00004 -0.00002 0.00002 1.89607 A25 1.94869 0.00000 -0.00001 0.00000 -0.00001 1.94869 A26 1.92481 0.00000 0.00001 -0.00002 -0.00001 1.92479 A27 1.95641 0.00000 0.00000 0.00003 0.00004 1.95644 A28 1.87676 0.00000 0.00000 0.00006 0.00006 1.87682 A29 1.88109 0.00000 -0.00001 -0.00001 -0.00003 1.88107 A30 1.87254 0.00000 0.00000 -0.00005 -0.00005 1.87248 A31 1.92837 0.00001 0.00008 -0.00001 0.00008 1.92844 A32 1.94831 0.00001 -0.00002 0.00025 0.00023 1.94854 A33 1.95518 -0.00002 -0.00008 -0.00021 -0.00028 1.95490 A34 1.87479 -0.00001 0.00001 0.00001 0.00002 1.87481 A35 1.87719 0.00000 0.00002 -0.00008 -0.00006 1.87713 A36 1.87643 0.00000 -0.00001 0.00003 0.00002 1.87645 A37 2.10206 0.00002 -0.00001 0.00014 0.00013 2.10219 A38 2.13479 -0.00002 0.00001 -0.00014 -0.00014 2.13465 A39 2.04633 0.00000 0.00000 0.00001 0.00001 2.04634 A40 2.12257 0.00000 0.00000 -0.00001 -0.00001 2.12255 A41 2.09169 0.00001 0.00000 0.00004 0.00003 2.09172 A42 2.06893 0.00000 0.00000 -0.00002 -0.00002 2.06891 A43 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A44 2.09393 -0.00001 0.00000 -0.00004 -0.00004 2.09389 A45 2.09562 0.00000 0.00000 0.00003 0.00003 2.09565 A46 2.08762 0.00000 0.00000 0.00000 0.00001 2.08763 A47 2.09737 0.00000 0.00000 0.00003 0.00003 2.09740 A48 2.09819 -0.00001 0.00000 -0.00004 -0.00004 2.09816 A49 2.09511 0.00000 0.00000 -0.00002 -0.00001 2.09510 A50 2.09566 0.00000 0.00000 -0.00003 -0.00003 2.09563 A51 2.09242 0.00001 0.00000 0.00004 0.00004 2.09246 A52 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 A53 2.09079 0.00000 0.00000 -0.00002 -0.00003 2.09076 A54 2.07129 0.00000 0.00001 0.00002 0.00002 2.07132 A55 1.94202 -0.00001 0.00000 -0.00004 -0.00004 1.94198 A56 1.94549 0.00000 0.00000 -0.00001 -0.00001 1.94547 A57 1.94688 0.00000 0.00000 -0.00002 -0.00002 1.94686 A58 1.85809 0.00000 0.00001 0.00003 0.00004 1.85813 A59 1.88354 0.00000 0.00000 0.00002 0.00002 1.88356 A60 1.88404 0.00000 0.00000 0.00002 0.00003 1.88406 D1 -3.10172 -0.00058 0.00003 0.00005 0.00009 -3.10163 D2 -0.03072 0.00058 0.00001 -0.00008 -0.00007 -0.03079 D3 0.05038 -0.00057 0.00004 0.00022 0.00026 0.05064 D4 3.12138 0.00058 0.00002 0.00009 0.00010 3.12149 D5 2.11556 0.00000 0.00008 0.00005 0.00014 2.11570 D6 -2.09637 0.00000 0.00009 0.00006 0.00015 -2.09623 D7 0.01111 0.00000 0.00009 0.00007 0.00016 0.01127 D8 -1.03616 0.00000 0.00008 -0.00011 -0.00003 -1.03619 D9 1.03509 0.00000 0.00008 -0.00010 -0.00002 1.03507 D10 -3.14061 0.00000 0.00008 -0.00009 -0.00001 -3.14062 D11 1.39627 0.00228 0.00000 0.00000 0.00000 1.39627 D12 -0.64099 0.00118 0.00001 -0.00001 0.00000 -0.64100 D13 -2.85998 0.00118 -0.00001 -0.00005 -0.00006 -2.86004 D14 -1.67454 0.00112 0.00002 0.00014 0.00016 -1.67439 D15 2.57138 0.00002 0.00003 0.00013 0.00016 2.57154 D16 0.35240 0.00002 0.00002 0.00009 0.00010 0.35250 D17 1.05037 0.00026 0.00006 0.00054 0.00060 1.05097 D18 3.13826 0.00026 0.00008 0.00056 0.00064 3.13890 D19 -1.04231 0.00026 0.00008 0.00058 0.00066 -1.04165 D20 -1.00259 -0.00037 0.00007 0.00048 0.00054 -1.00205 D21 1.08531 -0.00037 0.00008 0.00050 0.00058 1.08589 D22 -3.09527 -0.00037 0.00009 0.00051 0.00061 -3.09466 D23 -3.00839 0.00012 0.00005 0.00072 0.00077 -3.00762 D24 -0.92049 0.00012 0.00007 0.00075 0.00081 -0.91968 D25 1.18212 0.00012 0.00007 0.00076 0.00084 1.18295 D26 1.12929 0.00026 0.00001 0.00051 0.00052 1.12981 D27 -0.97500 0.00026 0.00005 0.00052 0.00057 -0.97443 D28 -3.04652 0.00025 0.00003 0.00040 0.00043 -3.04609 D29 -3.11023 -0.00036 0.00001 0.00054 0.00055 -3.10969 D30 1.06866 -0.00036 0.00004 0.00056 0.00060 1.06926 D31 -1.00286 -0.00037 0.00002 0.00043 0.00045 -1.00240 D32 -1.10375 0.00011 0.00002 0.00033 0.00035 -1.10341 D33 3.07514 0.00011 0.00005 0.00035 0.00040 3.07554 D34 1.00362 0.00010 0.00003 0.00022 0.00025 1.00388 D35 -3.12179 0.00000 0.00017 0.00012 0.00029 -3.12150 D36 -1.03636 0.00000 0.00018 0.00017 0.00035 -1.03601 D37 1.04878 0.00000 0.00019 0.00011 0.00030 1.04907 D38 -1.01482 0.00000 0.00009 0.00036 0.00046 -1.01436 D39 1.07061 0.00001 0.00010 0.00042 0.00052 1.07113 D40 -3.12743 0.00000 0.00011 0.00036 0.00047 -3.12697 D41 1.07011 0.00000 0.00014 0.00017 0.00031 1.07042 D42 -3.12764 0.00000 0.00014 0.00023 0.00037 -3.12727 D43 -1.04251 0.00000 0.00015 0.00016 0.00032 -1.04219 D44 -3.11851 0.00000 0.00028 0.00055 0.00082 -3.11768 D45 -1.03344 0.00000 0.00033 0.00072 0.00105 -1.03238 D46 1.07205 0.00000 0.00025 0.00079 0.00104 1.07309 D47 1.05536 -0.00001 0.00031 0.00043 0.00074 1.05610 D48 3.14043 0.00000 0.00036 0.00061 0.00097 3.14140 D49 -1.03727 0.00000 0.00028 0.00068 0.00096 -1.03632 D50 -1.04643 0.00000 0.00029 0.00068 0.00097 -1.04546 D51 1.03865 0.00001 0.00035 0.00085 0.00120 1.03984 D52 -3.13906 0.00001 0.00026 0.00092 0.00118 -3.13788 D53 1.10298 0.00001 -0.00024 0.00083 0.00059 1.10357 D54 -2.03553 0.00000 -0.00032 0.00038 0.00005 -2.03547 D55 -3.07520 0.00001 -0.00022 0.00081 0.00059 -3.07460 D56 0.06948 0.00000 -0.00030 0.00036 0.00006 0.06954 D57 -0.98096 0.00000 -0.00019 0.00053 0.00033 -0.98063 D58 2.16371 -0.00001 -0.00028 0.00008 -0.00020 2.16351 D59 -3.13787 -0.00001 -0.00004 -0.00058 -0.00063 -3.13850 D60 0.00489 0.00000 -0.00009 -0.00029 -0.00038 0.00451 D61 0.00079 0.00000 0.00004 -0.00016 -0.00012 0.00067 D62 -3.13963 0.00000 -0.00002 0.00014 0.00012 -3.13950 D63 3.13911 0.00001 0.00010 0.00050 0.00060 3.13970 D64 -0.00345 0.00000 0.00005 0.00038 0.00043 -0.00302 D65 0.00050 0.00000 0.00002 0.00006 0.00008 0.00058 D66 3.14112 0.00000 -0.00003 -0.00006 -0.00009 3.14104 D67 -0.00117 0.00000 -0.00002 0.00000 -0.00002 -0.00119 D68 3.14128 0.00001 -0.00003 0.00028 0.00024 3.14153 D69 3.13927 -0.00001 0.00003 -0.00030 -0.00026 3.13900 D70 -0.00147 0.00000 0.00002 -0.00002 0.00000 -0.00146 D71 0.00024 0.00000 -0.00005 0.00026 0.00020 0.00044 D72 -3.14105 0.00001 0.00002 0.00026 0.00028 -3.14077 D73 3.14097 0.00000 -0.00004 -0.00002 -0.00006 3.14090 D74 -0.00032 0.00000 0.00003 -0.00002 0.00001 -0.00030 D75 0.00103 -0.00001 0.00011 -0.00035 -0.00024 0.00079 D76 -3.14103 0.00000 0.00004 0.00005 0.00009 -3.14094 D77 -3.14087 -0.00001 0.00004 -0.00036 -0.00031 -3.14119 D78 0.00026 0.00000 -0.00003 0.00005 0.00001 0.00027 D79 -0.00141 0.00000 -0.00009 0.00019 0.00010 -0.00132 D80 3.14113 0.00001 -0.00005 0.00031 0.00026 3.14140 D81 3.14064 -0.00001 -0.00002 -0.00021 -0.00023 3.14041 D82 0.00001 0.00000 0.00002 -0.00009 -0.00006 -0.00006 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002767 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-6.621750D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241226 -0.565908 0.229285 2 6 0 0.179502 0.412539 1.037999 3 6 0 1.281054 0.313429 2.084046 4 1 0 2.248212 0.402130 1.559044 5 6 0 1.310205 -1.054067 2.804987 6 1 0 1.478685 -1.880316 2.104194 7 1 0 2.115165 -1.090793 3.547291 8 1 0 0.362757 -1.251693 3.319492 9 14 0 1.223803 1.766483 3.333439 10 6 0 -0.376275 1.689957 4.342561 11 1 0 -0.446575 2.521948 5.053122 12 1 0 -1.247296 1.747766 3.678981 13 1 0 -0.461114 0.756577 4.910736 14 6 0 1.307267 3.417020 2.402736 15 1 0 1.299824 4.256281 3.108236 16 1 0 2.223123 3.498558 1.805262 17 1 0 0.457187 3.548872 1.723117 18 6 0 2.727535 1.641044 4.480101 19 6 0 4.032149 1.756430 3.961607 20 6 0 5.156205 1.664282 4.782729 21 6 0 5.002215 1.454055 6.154807 22 6 0 3.721203 1.337004 6.694772 23 6 0 2.601349 1.429097 5.864788 24 1 0 1.613143 1.334460 6.309152 25 1 0 3.592657 1.173851 7.762063 26 1 0 5.875665 1.382460 6.798003 27 1 0 6.151107 1.757241 4.354060 28 1 0 4.178868 1.923025 2.895545 29 6 0 -1.301269 -0.409042 -0.824681 30 1 0 -0.912271 -0.658948 -1.821500 31 1 0 -2.150689 -1.082367 -0.644077 32 1 0 -1.685005 0.616646 -0.859946 33 1 0 0.188311 -1.564139 0.320895 34 1 0 -0.271597 1.396747 0.888566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337307 0.000000 3 C 2.555526 1.522319 0.000000 4 H 2.983733 2.133344 1.104033 0.000000 5 C 3.046224 2.559623 1.546174 2.133716 0.000000 6 H 2.863747 2.842856 2.202722 2.469599 1.096441 7 H 4.103322 3.507612 2.192868 2.489909 1.095593 8 H 3.222496 2.829922 2.195269 3.064188 1.096097 9 Si 4.149956 2.862302 1.917192 2.461575 2.870929 10 C 4.693209 3.586198 3.121292 4.036632 3.569036 11 H 5.731181 4.578514 4.083831 4.895313 4.574743 12 H 4.273835 3.285326 3.315674 4.303887 3.892936 13 H 4.869630 3.940411 3.349882 4.324340 3.293961 14 C 4.794313 3.487302 3.120020 3.269060 4.489147 15 H 5.823805 4.507256 4.073745 4.260741 5.319010 16 H 5.007654 3.780026 3.333205 3.106302 4.749659 17 H 4.432915 3.222279 3.358142 3.624455 4.804699 18 C 5.635035 4.455308 3.097733 3.208931 3.475408 19 C 6.130679 5.019603 3.629877 3.284641 4.079907 20 C 7.405395 6.352751 4.911669 4.521239 5.108092 21 C 8.166134 7.108097 5.631977 5.460048 5.580583 22 C 7.818213 6.737757 5.316091 5.423965 5.163387 23 C 6.619606 5.495146 4.157151 4.440586 4.146751 24 H 6.634370 5.539884 4.359393 4.882221 4.251589 25 H 8.629494 7.579067 6.190614 6.393788 5.894558 26 H 9.184800 8.158717 6.668933 6.447182 6.536380 27 H 7.954415 6.961649 5.563719 4.988089 5.808392 28 H 5.730704 4.661221 3.412719 2.797640 4.135276 29 C 1.503044 2.517391 3.956141 4.351892 4.517781 30 H 2.159786 3.242959 4.583610 4.747906 5.147805 31 H 2.162299 3.239430 4.600843 5.138852 4.886167 32 H 2.160869 2.668378 4.190052 4.622523 5.019392 33 H 1.090578 2.102753 2.797866 3.105225 2.773001 34 H 2.070650 1.092926 2.239080 2.790742 3.490166 6 7 8 9 10 6 H 0.000000 7 H 1.763797 0.000000 8 H 1.765619 1.774462 0.000000 9 Si 3.856832 3.000714 3.138627 0.000000 10 C 4.604130 3.817369 3.200960 1.893260 0.000000 11 H 5.637618 4.677814 4.230941 2.513603 1.096379 12 H 4.803530 4.402375 3.423194 2.495212 1.096521 13 H 4.311925 3.450938 2.691462 2.519270 1.096002 14 C 5.308511 4.720497 4.850714 1.896694 3.095155 15 H 6.220765 5.426670 5.591109 2.501118 3.304373 16 H 5.438366 4.910037 5.321535 2.516753 4.057806 17 H 5.537577 5.253855 5.059917 2.521457 3.318390 18 C 4.427702 2.950944 3.912431 1.895199 3.107241 19 C 4.816231 3.457335 4.788064 2.877760 4.425353 20 C 5.767398 4.285402 5.798372 4.192216 5.550022 21 C 6.319870 4.648704 6.073274 4.725900 5.680497 22 C 6.037669 4.287213 5.419689 4.209515 4.737805 23 C 5.133679 3.457892 4.321627 2.901584 3.354321 24 H 5.294765 3.709684 4.146049 3.032012 2.819866 25 H 6.768182 5.007584 6.004328 5.057211 5.264198 26 H 7.211864 5.552069 7.030715 5.812959 6.723875 27 H 6.334449 5.005098 6.605226 5.031906 6.527739 28 H 4.731028 3.710356 4.982095 2.991432 4.785134 29 C 4.297802 5.590255 4.544581 5.329058 5.653477 30 H 4.755994 6.178655 5.329807 6.084318 6.618179 31 H 4.621912 5.980397 4.696377 5.943380 5.975021 32 H 5.002987 6.064683 5.015149 5.231421 5.470910 33 H 2.223778 3.787671 3.019874 4.608764 5.204008 34 H 3.909013 4.353540 3.650486 2.889694 3.467998 11 12 13 14 15 11 H 0.000000 12 H 1.768835 0.000000 13 H 1.771164 1.765718 0.000000 14 C 3.301767 3.307719 4.061428 0.000000 15 H 3.136942 3.620252 4.312521 1.096423 0.000000 16 H 4.316208 4.315079 4.936350 1.096547 1.767588 17 H 3.600041 3.158267 4.336024 1.096313 1.768903 18 C 3.343549 4.056164 3.336946 3.080049 3.280218 19 C 4.672943 5.287012 4.699996 3.551425 3.800407 20 C 5.674491 6.498466 5.691625 4.852915 4.939034 21 C 5.660691 6.728475 5.646429 5.619957 5.553536 22 C 4.633517 5.826638 4.583826 5.345571 5.220008 23 C 3.338108 4.437497 3.277374 4.196700 4.157585 24 H 2.688899 3.907779 2.567501 4.437421 4.345235 25 H 5.046892 6.358151 4.973655 6.243172 6.034613 26 H 6.656858 7.784493 6.641406 6.657933 6.543052 27 H 6.678538 7.429145 6.710640 5.479537 5.597519 28 H 5.138927 5.485230 5.191438 3.274291 3.711902 29 C 6.623426 4.993766 5.912659 5.644416 6.633157 30 H 7.589163 6.013301 6.894218 6.275670 7.304460 31 H 6.953644 5.245435 6.090346 6.440886 7.381534 32 H 6.334687 4.698178 5.900700 5.238404 6.156510 33 H 6.284359 4.930154 5.184025 5.513445 6.548437 34 H 4.317433 2.976847 4.077203 2.977755 3.946294 16 17 18 19 20 16 H 0.000000 17 H 1.768561 0.000000 18 C 3.295383 4.049104 0.000000 19 C 3.310197 4.583016 1.408605 0.000000 20 C 4.564302 5.915545 2.447563 1.395076 0.000000 21 C 5.551746 6.684715 2.830861 2.417144 1.396605 22 C 5.551924 6.345353 2.446341 2.782588 2.412934 23 C 4.572250 5.122920 1.406486 2.403421 2.784502 24 H 5.033927 5.222219 2.163629 3.397148 3.871955 25 H 6.539370 7.206993 3.426073 3.869886 3.400240 26 H 6.538072 7.733544 3.917940 3.403461 2.158326 27 H 4.995760 6.523230 3.427862 2.154995 1.087303 28 H 2.737875 4.227159 2.167187 1.088930 2.140934 29 C 5.882795 5.024792 6.969565 7.486199 8.800040 30 H 6.345782 5.669698 7.632059 7.982836 9.264969 31 H 6.790755 5.818333 7.580978 8.215751 9.507103 32 H 5.539152 4.456361 7.002571 7.565205 8.929697 33 H 5.654618 5.308616 5.832654 6.249484 7.416916 34 H 3.388446 2.420588 4.685467 5.300489 6.685591 21 22 23 24 25 21 C 0.000000 22 C 1.395083 0.000000 23 C 2.418448 1.396935 0.000000 24 H 3.394692 2.143041 1.087643 0.000000 25 H 2.156070 1.087314 2.155804 2.460736 0.000000 26 H 1.087079 2.157413 3.405027 4.290731 2.486977 27 H 2.157444 3.399995 3.871790 4.959259 4.301219 28 H 3.394204 3.871305 3.398373 4.310692 4.958618 29 C 9.587403 9.209565 7.959786 7.900960 10.009407 30 H 10.152212 9.898474 8.705428 8.744077 10.747009 31 H 10.189322 9.705214 8.441246 8.267700 10.427834 32 H 9.727637 9.317712 8.015919 7.923951 10.124388 33 H 8.143568 7.843741 6.746627 6.803767 8.628855 34 H 7.453166 7.046847 5.746099 5.739240 7.888416 26 27 28 29 30 26 H 0.000000 27 H 2.487807 0.000000 28 H 4.289581 2.458552 0.000000 29 C 10.621825 9.330062 7.022146 0.000000 30 H 11.159715 9.688489 7.405187 1.098826 0.000000 31 H 11.219727 10.097750 7.850133 1.098862 1.760479 32 H 10.788623 9.481111 7.084867 1.095689 1.774498 33 H 9.109411 7.927984 5.891832 2.205775 2.573034 34 H 8.527044 7.306897 4.910354 2.693755 3.461329 31 32 33 34 31 H 0.000000 32 H 1.774854 0.000000 33 H 2.575693 3.107977 0.000000 34 H 3.467850 2.379826 3.049691 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2146436 0.2920307 0.2821405 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.2136185655 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000008 -0.000025 -0.000041 Rot= 1.000000 -0.000009 -0.000008 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937666438 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001927862 -0.000782284 0.001943711 2 6 0.002922139 0.001837282 -0.002900771 3 6 -0.000923511 -0.003936050 0.000591648 4 1 -0.000067886 0.002892479 0.000353849 5 6 0.000005506 -0.000003980 -0.000006000 6 1 0.000004940 0.000001394 -0.000004267 7 1 0.000004260 0.000002491 -0.000002589 8 1 0.000001840 -0.000004959 0.000000048 9 14 -0.000011129 -0.000002370 -0.000002063 10 6 0.000002699 0.000011065 0.000009820 11 1 -0.000004176 -0.000009481 -0.000001182 12 1 -0.000002928 -0.000008907 -0.000000460 13 1 0.000000445 -0.000009917 -0.000002872 14 6 0.000004434 -0.000001451 0.000001125 15 1 -0.000007512 -0.000000208 0.000002938 16 1 -0.000006280 0.000005100 0.000004016 17 1 -0.000006387 -0.000001025 0.000003408 18 6 0.000010596 -0.000000895 -0.000008731 19 6 -0.000011320 0.000004387 0.000002191 20 6 0.000000431 0.000006935 0.000009910 21 6 0.000004355 0.000000675 -0.000006459 22 6 -0.000010199 0.000001782 0.000001064 23 6 -0.000000319 0.000000857 0.000008341 24 1 -0.000000366 -0.000006086 -0.000001110 25 1 0.000000294 -0.000002397 0.000000671 26 1 -0.000001793 0.000003584 0.000002184 27 1 -0.000001452 0.000006231 0.000000553 28 1 0.000000058 0.000001989 0.000002000 29 6 0.000004401 -0.000003888 0.000004523 30 1 0.000005480 0.000001362 -0.000002504 31 1 0.000004727 -0.000002320 -0.000003427 32 1 0.000000082 -0.000001297 -0.000001529 33 1 0.000005245 0.000003224 0.000000746 34 1 0.000001190 -0.000003323 0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936050 RMS 0.000725106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279971 RMS 0.000274030 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 17 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.30D-08 DEPred=-6.62D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.45D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00089 0.00098 0.00154 0.00233 0.00255 Eigenvalues --- 0.00304 0.00877 0.01280 0.01926 0.02004 Eigenvalues --- 0.02087 0.02135 0.02145 0.02300 0.02422 Eigenvalues --- 0.02444 0.02536 0.02630 0.02932 0.03089 Eigenvalues --- 0.03268 0.03796 0.04371 0.04649 0.05269 Eigenvalues --- 0.05282 0.05350 0.05435 0.05540 0.05652 Eigenvalues --- 0.07114 0.07154 0.08479 0.09758 0.11995 Eigenvalues --- 0.12488 0.13371 0.13654 0.14093 0.14454 Eigenvalues --- 0.14915 0.15362 0.15737 0.15862 0.15969 Eigenvalues --- 0.15986 0.16004 0.16006 0.16031 0.16070 Eigenvalues --- 0.16191 0.16330 0.16559 0.16836 0.17162 Eigenvalues --- 0.17577 0.18354 0.19380 0.19620 0.19898 Eigenvalues --- 0.20103 0.21360 0.21995 0.22020 0.23475 Eigenvalues --- 0.27881 0.30660 0.33045 0.33727 0.33816 Eigenvalues --- 0.33868 0.33963 0.34011 0.34028 0.34064 Eigenvalues --- 0.34098 0.34120 0.34178 0.34378 0.34458 Eigenvalues --- 0.34539 0.34802 0.34942 0.35113 0.35126 Eigenvalues --- 0.35128 0.35155 0.35618 0.41243 0.41390 Eigenvalues --- 0.43898 0.45570 0.45972 0.46357 0.59386 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.20318490D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10902 -0.10841 -0.00061 Iteration 1 RMS(Cart)= 0.00022529 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52714 0.00000 0.00000 -0.00001 0.00000 2.52714 R2 2.84034 -0.00001 0.00000 -0.00002 -0.00002 2.84032 R3 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R4 2.87677 0.00000 -0.00002 0.00000 -0.00002 2.87675 R5 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06532 R6 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 R7 2.92184 0.00000 0.00001 0.00000 0.00002 2.92186 R8 3.62297 0.00000 0.00001 -0.00001 0.00000 3.62297 R9 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 R10 2.07037 0.00000 0.00000 0.00000 0.00000 2.07037 R11 2.07132 0.00000 0.00000 0.00001 0.00001 2.07134 R12 3.57774 0.00000 0.00000 0.00000 0.00000 3.57774 R13 3.58423 0.00000 0.00000 0.00000 0.00000 3.58423 R14 3.58141 0.00000 0.00001 0.00002 0.00003 3.58144 R15 2.07186 0.00000 0.00000 -0.00001 -0.00001 2.07184 R16 2.07213 0.00000 0.00000 0.00000 0.00001 2.07213 R17 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 R18 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R19 2.07217 0.00000 0.00000 -0.00001 -0.00001 2.07217 R20 2.07173 0.00000 0.00000 0.00000 0.00001 2.07174 R21 2.66188 -0.00001 -0.00001 -0.00002 -0.00002 2.66186 R22 2.65787 0.00000 0.00001 0.00001 0.00002 2.65789 R23 2.63631 0.00000 0.00000 0.00001 0.00001 2.63632 R24 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R25 2.63920 0.00000 0.00000 -0.00001 -0.00001 2.63919 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63632 0.00000 0.00001 0.00001 0.00001 2.63634 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63982 0.00000 -0.00001 -0.00001 -0.00001 2.63981 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05535 0.00000 0.00000 0.00000 0.00000 2.05534 R32 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 R33 2.07655 0.00000 0.00000 0.00000 0.00000 2.07654 R34 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A1 2.17678 0.00001 0.00001 0.00005 0.00007 2.17685 A2 2.08862 -0.00001 -0.00001 -0.00005 -0.00005 2.08857 A3 2.01774 0.00000 -0.00001 -0.00001 -0.00001 2.01772 A4 2.20875 0.00001 -0.00001 -0.00004 -0.00005 2.20870 A5 2.03346 0.00007 0.00000 0.00003 0.00003 2.03349 A6 2.03895 -0.00002 0.00001 0.00001 0.00002 2.03897 A7 1.87749 0.00000 0.00000 0.00002 0.00002 1.87751 A8 1.97319 0.00026 0.00001 0.00000 0.00002 1.97320 A9 1.95718 -0.00027 0.00001 0.00001 0.00002 1.95720 A10 1.85071 0.00077 -0.00001 -0.00004 -0.00005 1.85066 A11 1.84955 -0.00079 -0.00001 -0.00004 -0.00005 1.84950 A12 1.94660 0.00001 -0.00001 0.00004 0.00003 1.94663 A13 1.95128 0.00000 -0.00002 0.00000 -0.00002 1.95126 A14 1.93844 0.00000 0.00000 -0.00003 -0.00003 1.93841 A15 1.94125 0.00000 0.00001 0.00003 0.00004 1.94128 A16 1.87014 0.00000 0.00001 0.00000 0.00001 1.87015 A17 1.87231 0.00000 0.00000 0.00000 0.00000 1.87232 A18 1.88705 0.00000 0.00000 0.00000 0.00000 1.88705 A19 1.91979 0.00000 0.00001 0.00004 0.00005 1.91984 A20 1.91607 0.00000 0.00002 -0.00002 0.00000 1.91607 A21 1.89698 0.00000 0.00000 -0.00002 -0.00002 1.89696 A22 1.91125 0.00000 -0.00002 0.00001 0.00000 1.91124 A23 1.92347 0.00000 -0.00001 -0.00002 -0.00003 1.92344 A24 1.89607 0.00000 0.00000 0.00000 0.00000 1.89608 A25 1.94869 0.00000 0.00000 0.00004 0.00004 1.94873 A26 1.92479 0.00000 0.00000 0.00001 0.00000 1.92480 A27 1.95644 0.00000 0.00000 -0.00005 -0.00005 1.95639 A28 1.87682 0.00000 0.00001 0.00001 0.00002 1.87684 A29 1.88107 0.00000 0.00000 0.00002 0.00002 1.88108 A30 1.87248 0.00000 -0.00001 -0.00003 -0.00003 1.87245 A31 1.92844 0.00000 0.00001 -0.00001 0.00000 1.92845 A32 1.94854 0.00000 0.00002 0.00002 0.00005 1.94859 A33 1.95490 0.00000 -0.00003 -0.00001 -0.00004 1.95486 A34 1.87481 0.00000 0.00000 0.00000 0.00000 1.87481 A35 1.87713 0.00000 -0.00001 -0.00001 -0.00002 1.87711 A36 1.87645 0.00000 0.00000 0.00001 0.00001 1.87646 A37 2.10219 0.00001 0.00001 0.00004 0.00005 2.10224 A38 2.13465 -0.00001 -0.00001 -0.00003 -0.00005 2.13460 A39 2.04634 0.00000 0.00000 0.00000 0.00000 2.04634 A40 2.12255 0.00000 0.00000 0.00000 0.00000 2.12255 A41 2.09172 0.00000 0.00000 0.00001 0.00001 2.09174 A42 2.06891 0.00000 0.00000 -0.00001 -0.00001 2.06890 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09389 0.00000 0.00000 -0.00001 -0.00001 2.09388 A45 2.09565 0.00000 0.00000 0.00000 0.00001 2.09565 A46 2.08763 0.00000 0.00000 0.00000 0.00000 2.08762 A47 2.09740 0.00000 0.00000 0.00001 0.00001 2.09741 A48 2.09816 0.00000 0.00000 0.00000 -0.00001 2.09815 A49 2.09510 0.00000 0.00000 0.00000 0.00000 2.09509 A50 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09562 A51 2.09246 0.00000 0.00000 0.00001 0.00001 2.09247 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09076 0.00000 0.00000 -0.00001 -0.00001 2.09075 A54 2.07132 0.00000 0.00000 0.00001 0.00001 2.07132 A55 1.94198 0.00000 0.00000 -0.00002 -0.00002 1.94196 A56 1.94547 0.00000 0.00000 0.00000 0.00000 1.94547 A57 1.94686 0.00000 0.00000 0.00002 0.00002 1.94689 A58 1.85813 0.00000 0.00000 0.00000 0.00000 1.85813 A59 1.88356 0.00000 0.00000 0.00000 0.00000 1.88355 A60 1.88406 0.00000 0.00000 0.00000 0.00000 1.88407 D1 -3.10163 -0.00058 0.00001 -0.00005 -0.00004 -3.10168 D2 -0.03079 0.00058 -0.00001 -0.00001 -0.00002 -0.03080 D3 0.05064 -0.00058 0.00003 -0.00002 0.00001 0.05065 D4 3.12149 0.00058 0.00001 0.00003 0.00004 3.12152 D5 2.11570 0.00000 0.00002 -0.00012 -0.00011 2.11559 D6 -2.09623 0.00000 0.00002 -0.00014 -0.00012 -2.09635 D7 0.01127 0.00000 0.00002 -0.00012 -0.00010 0.01116 D8 -1.03619 0.00000 0.00000 -0.00016 -0.00016 -1.03635 D9 1.03507 0.00000 0.00000 -0.00017 -0.00017 1.03490 D10 -3.14062 0.00000 0.00000 -0.00016 -0.00016 -3.14078 D11 1.39627 0.00228 0.00000 0.00000 0.00000 1.39627 D12 -0.64100 0.00118 0.00000 0.00003 0.00003 -0.64096 D13 -2.86004 0.00118 -0.00001 -0.00003 -0.00004 -2.86007 D14 -1.67439 0.00112 0.00002 -0.00004 -0.00003 -1.67441 D15 2.57154 0.00002 0.00002 -0.00001 0.00001 2.57154 D16 0.35250 0.00002 0.00001 -0.00007 -0.00006 0.35244 D17 1.05097 0.00026 0.00007 -0.00011 -0.00004 1.05093 D18 3.13890 0.00026 0.00007 -0.00013 -0.00006 3.13885 D19 -1.04165 0.00026 0.00007 -0.00013 -0.00005 -1.04170 D20 -1.00205 -0.00037 0.00006 -0.00011 -0.00005 -1.00209 D21 1.08589 -0.00037 0.00006 -0.00013 -0.00006 1.08583 D22 -3.09466 -0.00037 0.00007 -0.00013 -0.00006 -3.09472 D23 -3.00762 0.00012 0.00008 -0.00006 0.00002 -3.00759 D24 -0.91968 0.00011 0.00009 -0.00008 0.00001 -0.91967 D25 1.18295 0.00011 0.00009 -0.00008 0.00001 1.18296 D26 1.12981 0.00025 0.00006 0.00014 0.00020 1.13001 D27 -0.97443 0.00025 0.00006 0.00011 0.00017 -0.97426 D28 -3.04609 0.00025 0.00005 0.00013 0.00017 -3.04591 D29 -3.10969 -0.00036 0.00006 0.00014 0.00020 -3.10948 D30 1.06926 -0.00036 0.00007 0.00011 0.00018 1.06944 D31 -1.00240 -0.00036 0.00005 0.00013 0.00018 -1.00222 D32 -1.10341 0.00011 0.00004 0.00010 0.00014 -1.10327 D33 3.07554 0.00011 0.00004 0.00006 0.00011 3.07565 D34 1.00388 0.00011 0.00003 0.00009 0.00011 1.00399 D35 -3.12150 0.00000 0.00003 -0.00001 0.00002 -3.12148 D36 -1.03601 0.00000 0.00004 0.00003 0.00007 -1.03594 D37 1.04907 0.00000 0.00003 -0.00003 0.00000 1.04908 D38 -1.01436 0.00000 0.00005 0.00000 0.00005 -1.01431 D39 1.07113 0.00000 0.00006 0.00005 0.00011 1.07124 D40 -3.12697 0.00000 0.00005 -0.00002 0.00004 -3.12693 D41 1.07042 0.00000 0.00003 0.00000 0.00003 1.07045 D42 -3.12727 0.00000 0.00004 0.00004 0.00009 -3.12719 D43 -1.04219 0.00000 0.00004 -0.00002 0.00002 -1.04217 D44 -3.11768 0.00000 0.00009 -0.00028 -0.00019 -3.11787 D45 -1.03238 0.00000 0.00012 -0.00028 -0.00016 -1.03254 D46 1.07309 0.00000 0.00012 -0.00026 -0.00014 1.07295 D47 1.05610 0.00000 0.00008 -0.00033 -0.00025 1.05585 D48 3.14140 0.00000 0.00011 -0.00033 -0.00022 3.14118 D49 -1.03632 0.00000 0.00011 -0.00031 -0.00020 -1.03651 D50 -1.04546 0.00000 0.00011 -0.00032 -0.00021 -1.04567 D51 1.03984 0.00000 0.00013 -0.00031 -0.00018 1.03966 D52 -3.13788 0.00000 0.00013 -0.00029 -0.00016 -3.13803 D53 1.10357 0.00000 0.00006 -0.00024 -0.00018 1.10339 D54 -2.03547 0.00000 0.00000 -0.00030 -0.00029 -2.03577 D55 -3.07460 0.00000 0.00006 -0.00021 -0.00015 -3.07475 D56 0.06954 0.00000 0.00000 -0.00027 -0.00027 0.06927 D57 -0.98063 0.00000 0.00003 -0.00021 -0.00017 -0.98081 D58 2.16351 0.00000 -0.00003 -0.00027 -0.00029 2.16322 D59 -3.13850 0.00000 -0.00007 -0.00006 -0.00013 -3.13862 D60 0.00451 0.00000 -0.00004 -0.00013 -0.00018 0.00434 D61 0.00067 0.00000 -0.00001 0.00000 -0.00002 0.00066 D62 -3.13950 0.00000 0.00001 -0.00008 -0.00006 -3.13957 D63 3.13970 0.00000 0.00007 0.00006 0.00012 3.13983 D64 -0.00302 0.00000 0.00005 0.00012 0.00017 -0.00285 D65 0.00058 0.00000 0.00001 0.00000 0.00001 0.00059 D66 3.14104 0.00000 -0.00001 0.00007 0.00006 3.14110 D67 -0.00119 0.00000 0.00000 0.00002 0.00002 -0.00117 D68 3.14153 0.00000 0.00003 -0.00004 -0.00002 3.14151 D69 3.13900 0.00000 -0.00003 0.00010 0.00007 3.13907 D70 -0.00146 0.00000 0.00000 0.00003 0.00003 -0.00143 D71 0.00044 0.00000 0.00002 -0.00004 -0.00002 0.00042 D72 -3.14077 0.00000 0.00003 -0.00003 0.00000 -3.14077 D73 3.14090 0.00000 -0.00001 0.00003 0.00002 3.14092 D74 -0.00030 0.00000 0.00000 0.00003 0.00004 -0.00027 D75 0.00079 0.00000 -0.00002 0.00004 0.00001 0.00080 D76 -3.14094 0.00000 0.00001 -0.00003 -0.00002 -3.14096 D77 -3.14119 0.00000 -0.00003 0.00003 0.00000 -3.14119 D78 0.00027 0.00000 0.00000 -0.00004 -0.00003 0.00024 D79 -0.00132 0.00000 0.00001 -0.00002 -0.00001 -0.00133 D80 3.14140 0.00000 0.00003 -0.00009 -0.00006 3.14134 D81 3.14041 0.00000 -0.00003 0.00005 0.00002 3.14043 D82 -0.00006 0.00000 -0.00001 -0.00002 -0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-4.537176D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3373 -DE/DX = 0.0 ! ! R2 R(1,29) 1.503 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5223 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0929 -DE/DX = 0.0 ! ! R6 R(3,4) 1.104 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5462 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9172 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0961 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8933 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8967 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8952 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7206 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.6691 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6078 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.5522 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.509 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.8234 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.572 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.0553 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 112.1383 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.0377 -DE/DX = 0.0008 ! ! A11 A(4,3,9) 105.9716 -DE/DX = -0.0008 ! ! A12 A(5,3,9) 111.5322 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.7999 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.0644 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2252 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.1509 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2757 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1199 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9959 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.7827 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.689 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5063 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2068 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.637 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6514 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.2825 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.0959 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5338 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7771 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2854 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4916 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.6433 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.0075 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4186 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5516 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5125 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4467 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3064 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2467 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6133 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8468 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5398 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9571 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.971 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0718 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6121 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1724 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2155 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0402 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0706 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8891 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5304 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7919 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6777 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.2671 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4673 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5471 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4628 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9198 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9489 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.7105 -DE/DX = -0.0006 ! ! D2 D(29,1,2,34) -1.7639 -DE/DX = 0.0006 ! ! D3 D(33,1,2,3) 2.9014 -DE/DX = -0.0006 ! ! D4 D(33,1,2,34) 178.848 -DE/DX = 0.0006 ! ! D5 D(2,1,29,30) 121.2205 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.105 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.6455 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.3691 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.3054 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.9442 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 80.0001 -DE/DX = 0.0023 ! ! D12 D(1,2,3,5) -36.7263 -DE/DX = 0.0012 ! ! D13 D(1,2,3,9) -163.868 -DE/DX = 0.0012 ! ! D14 D(34,2,3,4) -95.9352 -DE/DX = 0.0011 ! ! D15 D(34,2,3,5) 147.3383 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 20.1966 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.216 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 179.8458 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -59.6822 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -57.413 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 62.2168 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) -177.3112 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -172.3236 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -52.6938 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 67.7782 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 64.7335 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -55.8305 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -174.5281 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) -178.1719 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 61.2641 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -57.4335 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -63.2205 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 176.2155 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 57.5179 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -178.8489 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.3591 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.1076 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.1185 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.3714 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.162 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.3306 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.1796 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.7129 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.6301 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.1512 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.4834 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.51 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.9889 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.3766 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.9004 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.5785 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.787 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.23 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -116.6241 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.1617 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.9842 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.1861 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 123.9598 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8227 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.2585 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0386 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8802 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.8918 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.1733 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0332 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9682 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0682 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9963 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8517 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0838 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0251 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9529 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9606 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0175 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0453 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9626 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9767 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0155 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0755 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9889 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9323 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00809894 RMS(Int)= 0.00512360 Iteration 2 RMS(Cart)= 0.00013069 RMS(Int)= 0.00512342 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00512342 Iteration 1 RMS(Cart)= 0.00496856 RMS(Int)= 0.00310863 Iteration 2 RMS(Cart)= 0.00303525 RMS(Int)= 0.00345973 Iteration 3 RMS(Cart)= 0.00184945 RMS(Int)= 0.00395182 Iteration 4 RMS(Cart)= 0.00112515 RMS(Int)= 0.00431946 Iteration 5 RMS(Cart)= 0.00068386 RMS(Int)= 0.00456156 Iteration 6 RMS(Cart)= 0.00041540 RMS(Int)= 0.00471434 Iteration 7 RMS(Cart)= 0.00025225 RMS(Int)= 0.00480899 Iteration 8 RMS(Cart)= 0.00015314 RMS(Int)= 0.00486709 Iteration 9 RMS(Cart)= 0.00009296 RMS(Int)= 0.00490260 Iteration 10 RMS(Cart)= 0.00005642 RMS(Int)= 0.00492423 Iteration 11 RMS(Cart)= 0.00003425 RMS(Int)= 0.00493739 Iteration 12 RMS(Cart)= 0.00002079 RMS(Int)= 0.00494538 Iteration 13 RMS(Cart)= 0.00001262 RMS(Int)= 0.00495024 Iteration 14 RMS(Cart)= 0.00000766 RMS(Int)= 0.00495319 Iteration 15 RMS(Cart)= 0.00000465 RMS(Int)= 0.00495498 Iteration 16 RMS(Cart)= 0.00000282 RMS(Int)= 0.00495607 Iteration 17 RMS(Cart)= 0.00000171 RMS(Int)= 0.00495673 Iteration 18 RMS(Cart)= 0.00000104 RMS(Int)= 0.00495713 Iteration 19 RMS(Cart)= 0.00000063 RMS(Int)= 0.00495737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252087 -0.561737 0.238602 2 6 0 0.204883 0.419895 1.023543 3 6 0 1.298805 0.305094 2.075975 4 1 0 2.268479 0.433275 1.563768 5 6 0 1.324046 -1.062819 2.796293 6 1 0 1.503666 -1.887975 2.096972 7 1 0 2.120268 -1.097309 3.548076 8 1 0 0.371235 -1.264065 3.299392 9 14 0 1.229629 1.758021 3.324916 10 6 0 -0.374738 1.674902 4.326683 11 1 0 -0.451848 2.506668 5.036791 12 1 0 -1.242941 1.728893 3.659092 13 1 0 -0.458221 0.741225 4.894581 14 6 0 1.310462 3.408806 2.394420 15 1 0 1.296011 4.248103 3.099769 16 1 0 2.228792 3.494255 1.801310 17 1 0 0.463054 3.536905 1.710751 18 6 0 2.728564 1.639014 4.478556 19 6 0 4.035094 1.759615 3.966134 20 6 0 5.155673 1.672405 4.792547 21 6 0 4.996138 1.462000 6.163958 22 6 0 3.713099 1.339838 6.697970 23 6 0 2.596777 1.427011 5.862723 24 1 0 1.606899 1.328387 6.302473 25 1 0 3.580249 1.176494 7.764705 26 1 0 5.866853 1.394243 6.811267 27 1 0 6.152177 1.769314 4.368492 28 1 0 4.186128 1.926396 2.900703 29 6 0 -1.321643 -0.396277 -0.804381 30 1 0 -0.952551 -0.674459 -1.801335 31 1 0 -2.185875 -1.043675 -0.600417 32 1 0 -1.678968 0.638376 -0.853725 33 1 0 0.152356 -1.569165 0.343259 34 1 0 -0.236589 1.408974 0.877549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337369 0.000000 3 C 2.555896 1.522320 0.000000 4 H 3.016517 2.133179 1.104109 0.000000 5 C 3.045828 2.567802 1.546182 2.156239 0.000000 6 H 2.880124 2.857507 2.202716 2.501489 1.096446 7 H 4.107010 3.513385 2.192856 2.510405 1.095599 8 H 3.201599 2.835997 2.195311 3.081053 1.096110 9 Si 4.135468 2.852543 1.917194 2.436350 2.871496 10 C 4.661545 3.580745 3.121347 4.020191 3.566942 11 H 5.698915 4.570785 4.083888 4.874529 4.573278 12 H 4.234209 3.279602 3.315710 4.289415 3.889409 13 H 4.839250 3.940544 3.349908 4.315558 3.291483 14 C 4.780619 3.469178 3.120027 3.234434 4.489667 15 H 5.806673 4.489594 4.073755 4.225862 5.319659 16 H 5.004787 3.762024 3.333327 3.070440 4.751366 17 H 4.413334 3.202290 3.358046 3.593561 4.803870 18 C 5.630702 4.448857 3.097733 3.187707 3.478876 19 C 6.137026 5.012405 3.629822 3.263658 4.084658 20 C 7.414424 6.347007 4.911694 4.505147 5.113496 21 C 8.170020 7.103940 5.632078 5.446113 5.585708 22 C 7.814226 6.734463 5.316234 5.410066 5.167535 23 C 6.610740 5.491183 4.157269 4.424512 4.149950 24 H 6.618077 5.536977 4.359511 4.867673 4.253372 25 H 8.622672 7.576859 6.190797 6.381593 5.898312 26 H 9.190605 8.155060 6.669055 6.434905 6.541732 27 H 7.968964 6.955567 5.563703 4.973387 5.814088 28 H 5.742416 4.652267 3.412540 2.773839 4.139784 29 C 1.503043 2.517484 3.956655 4.380098 4.517610 30 H 2.159791 3.243024 4.589299 4.788113 5.145085 31 H 2.162349 3.239600 4.596221 5.167819 4.884420 32 H 2.160888 2.668476 4.190626 4.633431 5.023424 33 H 1.090614 2.102833 2.798124 3.158701 2.765253 34 H 2.071761 1.092927 2.238796 2.774573 3.496701 6 7 8 9 10 6 H 0.000000 7 H 1.763817 0.000000 8 H 1.765637 1.774477 0.000000 9 Si 3.856971 2.999324 3.141734 0.000000 10 C 4.603705 3.810045 3.201457 1.893262 0.000000 11 H 5.637327 4.671264 4.232546 2.513634 1.096373 12 H 4.802686 4.394419 3.419465 2.495221 1.096526 13 H 4.311415 3.441205 2.693290 2.519238 1.096007 14 C 5.308643 4.721417 4.851478 1.896694 3.095152 15 H 6.220946 5.427137 5.592768 2.501121 3.304253 16 H 5.438899 4.913800 5.323192 2.516786 4.057823 17 H 5.537270 5.253386 5.057818 2.521427 3.318441 18 C 4.428540 2.953520 3.921134 1.895219 3.107223 19 C 4.817344 3.464584 4.796982 2.877811 4.425358 20 C 5.768846 4.293449 5.808890 4.192266 5.549999 21 C 6.321397 4.654410 6.084973 4.725926 5.680424 22 C 6.039002 4.289362 5.431270 4.209512 4.737688 23 C 5.134676 3.457867 4.331926 2.901573 3.354217 24 H 5.295458 3.705976 4.155258 3.031958 2.819700 25 H 6.769517 5.008162 6.016071 5.057204 5.264060 26 H 7.213524 5.558160 7.042846 5.812987 6.723793 27 H 6.335946 5.014668 6.615409 5.031963 6.527732 28 H 4.731914 3.718825 4.989128 2.991520 4.785203 29 C 4.315713 5.593038 4.523256 5.310469 5.613753 30 H 4.764706 6.183625 5.302591 6.079253 6.588321 31 H 4.647737 5.979610 4.668608 5.909603 5.911615 32 H 5.021775 6.068167 5.007095 5.212924 5.441693 33 H 2.236781 3.790274 2.979886 4.595755 5.164249 34 H 3.922416 4.355220 3.657855 2.874236 3.462127 11 12 13 14 15 11 H 0.000000 12 H 1.768847 0.000000 13 H 1.771173 1.765703 0.000000 14 C 3.301775 3.307774 4.061408 0.000000 15 H 3.136824 3.620157 4.312410 1.096424 0.000000 16 H 4.316191 4.315182 4.936349 1.096545 1.767587 17 H 3.600136 3.158380 4.336052 1.096317 1.768895 18 C 3.343571 4.056162 3.336870 3.080065 3.280337 19 C 4.673012 5.287048 4.699895 3.551582 3.800755 20 C 5.674499 6.498475 5.691513 4.853015 4.939303 21 C 5.660600 6.728424 5.646315 5.619936 5.553608 22 C 4.633335 5.826532 4.583717 5.345450 5.219902 23 C 3.337954 4.437404 3.277288 4.196575 4.157459 24 H 2.688631 3.907616 2.567420 4.437218 4.344964 25 H 5.046651 6.358016 4.973561 6.243005 6.034415 26 H 6.656744 7.784431 6.641286 6.657905 6.543113 27 H 6.678582 7.429176 6.710521 5.479699 5.597893 28 H 5.139106 5.485340 5.191354 3.274647 3.712510 29 C 6.580496 4.944202 5.875165 5.624852 6.607932 30 H 7.558455 5.972997 6.861764 6.276833 7.301265 31 H 6.884033 5.169108 6.030394 6.404530 7.336063 32 H 6.300359 4.663139 5.877399 5.211757 6.124601 33 H 6.245537 4.880450 5.140548 5.507147 6.538112 34 H 4.307036 2.975243 4.078180 2.948490 3.917624 16 17 18 19 20 16 H 0.000000 17 H 1.768573 0.000000 18 C 3.295351 4.049107 0.000000 19 C 3.310312 4.583119 1.408596 0.000000 20 C 4.564348 5.915614 2.447563 1.395085 0.000000 21 C 5.551663 6.684693 2.830867 2.417149 1.396598 22 C 5.551753 6.345254 2.446347 2.782593 2.412935 23 C 4.572088 5.122821 1.406496 2.403421 2.784500 24 H 5.033707 5.222054 2.163630 3.397142 3.871953 25 H 6.539154 7.206858 3.426086 3.869891 3.400237 26 H 6.537982 7.733518 3.917947 3.403472 2.158328 27 H 4.995878 6.523349 3.427859 2.155000 1.087306 28 H 2.738250 4.227410 2.167188 1.088930 2.140935 29 C 5.876347 4.998096 6.961035 7.490014 8.806853 30 H 6.362246 5.663416 7.638050 8.004062 9.289642 31 H 6.771292 5.774084 7.559398 8.210498 9.505761 32 H 5.520493 4.423378 6.990053 7.559015 8.925353 33 H 5.663544 5.295142 5.833520 6.267508 7.438893 34 H 3.358547 2.389941 4.670364 5.282952 6.668815 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418450 1.396930 0.000000 24 H 3.394699 2.143041 1.087642 0.000000 25 H 2.156073 1.087315 2.155809 2.460752 0.000000 26 H 1.087081 2.157418 3.405027 4.290736 2.486970 27 H 2.157443 3.400003 3.871791 4.959259 4.301222 28 H 3.394202 3.871310 3.398379 4.310693 4.958625 29 C 9.587768 9.200434 7.945355 7.877703 9.996568 30 H 10.168444 9.902721 8.703544 8.731202 10.746228 31 H 10.179219 9.682225 8.411315 8.225674 10.399644 32 H 9.720250 9.305618 8.000913 7.904695 10.110701 33 H 8.156637 7.843695 6.739195 6.784080 8.623628 34 H 7.438438 7.034353 5.734130 5.730161 7.877513 26 27 28 29 30 26 H 0.000000 27 H 2.487817 0.000000 28 H 4.289584 2.458542 0.000000 29 C 10.624430 9.343788 7.032638 0.000000 30 H 11.178583 9.721931 7.435027 1.098878 0.000000 31 H 11.212624 10.105744 7.853763 1.098919 1.760572 32 H 10.782525 9.480369 7.081954 1.095730 1.774594 33 H 9.125371 7.959007 5.918681 2.205768 2.573053 34 H 8.512416 7.289229 4.890941 2.695396 3.468388 31 32 33 34 31 H 0.000000 32 H 1.774941 0.000000 33 H 2.575653 3.108015 0.000000 34 H 3.464042 2.381509 3.050583 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2212007 0.2920384 0.2825487 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.5740684060 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006151 -0.002376 -0.003769 Rot= 1.000000 -0.000057 0.000219 -0.000212 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937992651 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001603647 -0.000639742 0.001710247 2 6 0.001325510 -0.000131407 -0.000674066 3 6 -0.001764923 -0.000019481 0.000935258 4 1 0.000292502 -0.000384501 0.000206633 5 6 0.001280038 0.000569839 -0.001907772 6 1 0.000052327 -0.000187003 -0.000009088 7 1 -0.000004666 0.000044648 -0.000072298 8 1 0.000001658 0.000371156 -0.000203839 9 14 -0.000915160 -0.000169776 0.001013509 10 6 0.000037534 0.000282902 0.000183289 11 1 -0.000099882 -0.000021223 0.000059203 12 1 0.000030848 -0.000015997 -0.000015055 13 1 0.000021179 -0.000014010 -0.000007811 14 6 0.000054909 -0.000071350 -0.000108044 15 1 0.000019168 -0.000056225 0.000027813 16 1 0.000008046 0.000062151 -0.000022938 17 1 0.000041273 0.000058374 0.000055996 18 6 0.000029258 0.000042012 -0.000032313 19 6 -0.000004880 -0.000013395 0.000042208 20 6 0.000014459 0.000001719 -0.000005685 21 6 0.000003204 0.000004840 -0.000010538 22 6 -0.000007790 -0.000004525 -0.000007163 23 6 -0.000003830 -0.000016046 0.000018001 24 1 0.000001834 0.000004243 0.000003996 25 1 -0.000001455 -0.000001128 -0.000000445 26 1 -0.000002162 0.000005051 -0.000000952 27 1 -0.000002202 0.000005538 0.000002914 28 1 0.000024475 0.000019743 -0.000007342 29 6 0.000082633 0.000017413 -0.000115466 30 1 -0.000046483 0.000029396 0.000005722 31 1 0.000044908 0.000014019 0.000016664 32 1 -0.000001648 -0.000019670 -0.000012805 33 1 0.000141379 0.000121620 -0.000076011 34 1 0.000951586 0.000110813 -0.000991819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907772 RMS 0.000467217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710055 RMS 0.000300235 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 18 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00089 0.00098 0.00154 0.00233 0.00255 Eigenvalues --- 0.00304 0.00876 0.01279 0.01925 0.02004 Eigenvalues --- 0.02087 0.02135 0.02145 0.02300 0.02421 Eigenvalues --- 0.02446 0.02536 0.02630 0.02932 0.03089 Eigenvalues --- 0.03268 0.03736 0.04373 0.04677 0.05265 Eigenvalues --- 0.05283 0.05350 0.05436 0.05540 0.05658 Eigenvalues --- 0.07115 0.07154 0.08480 0.09765 0.12005 Eigenvalues --- 0.12502 0.13373 0.13655 0.14090 0.14452 Eigenvalues --- 0.14914 0.15363 0.15734 0.15862 0.15969 Eigenvalues --- 0.15987 0.16004 0.16006 0.16031 0.16070 Eigenvalues --- 0.16190 0.16333 0.16562 0.16836 0.17165 Eigenvalues --- 0.17575 0.18350 0.19388 0.19619 0.19899 Eigenvalues --- 0.20105 0.21364 0.21995 0.22020 0.23475 Eigenvalues --- 0.27878 0.30659 0.33045 0.33727 0.33816 Eigenvalues --- 0.33868 0.33963 0.34011 0.34028 0.34064 Eigenvalues --- 0.34098 0.34120 0.34178 0.34378 0.34458 Eigenvalues --- 0.34539 0.34803 0.34943 0.35113 0.35126 Eigenvalues --- 0.35128 0.35155 0.35619 0.41243 0.41390 Eigenvalues --- 0.43898 0.45570 0.45972 0.46357 0.59385 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.99262638D-04 EMin= 8.88639458D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02917727 RMS(Int)= 0.00083555 Iteration 2 RMS(Cart)= 0.00107873 RMS(Int)= 0.00008782 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00008781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008781 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000411 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000449 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52726 -0.00008 0.00000 0.00014 0.00014 2.52740 R2 2.84034 0.00002 0.00000 0.00029 0.00029 2.84063 R3 2.06096 -0.00007 0.00000 -0.00072 -0.00072 2.06024 R4 2.87677 -0.00058 0.00000 -0.00320 -0.00320 2.87357 R5 2.06533 -0.00015 0.00000 0.00000 0.00000 2.06533 R6 2.08646 0.00011 0.00000 0.00041 0.00041 2.08687 R7 2.92186 -0.00170 0.00000 -0.00121 -0.00121 2.92065 R8 3.62297 0.00086 0.00000 0.00129 0.00129 3.62426 R9 2.07198 0.00015 0.00000 0.00020 0.00020 2.07218 R10 2.07038 -0.00006 0.00000 -0.00027 -0.00027 2.07011 R11 2.07135 -0.00016 0.00000 -0.00001 -0.00001 2.07133 R12 3.57775 0.00011 0.00000 -0.00064 -0.00064 3.57711 R13 3.58423 0.00003 0.00000 0.00011 0.00011 3.58435 R14 3.58144 0.00005 0.00000 -0.00011 -0.00011 3.58134 R15 2.07185 0.00003 0.00000 -0.00004 -0.00004 2.07180 R16 2.07213 -0.00002 0.00000 -0.00002 -0.00002 2.07212 R17 2.07115 0.00000 0.00000 -0.00003 -0.00003 2.07113 R18 2.07194 -0.00003 0.00000 0.00003 0.00003 2.07197 R19 2.07217 0.00003 0.00000 0.00001 0.00001 2.07218 R20 2.07174 -0.00006 0.00000 -0.00004 -0.00004 2.07170 R21 2.66186 0.00003 0.00000 0.00003 0.00003 2.66189 R22 2.65789 0.00002 0.00000 -0.00004 -0.00004 2.65785 R23 2.63633 0.00000 0.00000 -0.00003 -0.00003 2.63630 R24 2.05778 0.00001 0.00000 0.00001 0.00001 2.05779 R25 2.63919 -0.00001 0.00000 0.00002 0.00002 2.63921 R26 2.05471 0.00000 0.00000 -0.00001 -0.00001 2.05470 R27 2.63634 0.00000 0.00000 -0.00003 -0.00003 2.63632 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63981 -0.00001 0.00000 0.00003 0.00003 2.63985 R30 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R31 2.05535 0.00000 0.00000 0.00003 0.00003 2.05538 R32 2.07658 -0.00003 0.00000 -0.00006 -0.00006 2.07651 R33 2.07666 -0.00004 0.00000 -0.00009 -0.00009 2.07656 R34 2.07063 -0.00002 0.00000 -0.00005 -0.00005 2.07058 A1 2.17685 0.00002 0.00000 -0.00115 -0.00115 2.17570 A2 2.08861 -0.00008 0.00000 0.00132 0.00132 2.08993 A3 2.01769 0.00006 0.00000 -0.00022 -0.00022 2.01747 A4 2.20924 -0.00023 0.00000 0.00489 0.00439 2.21363 A5 2.03514 0.00003 0.00000 -0.00069 -0.00120 2.03394 A6 2.03852 0.00020 0.00000 -0.00551 -0.00601 2.03251 A7 1.87719 0.00022 0.00000 -0.00245 -0.00309 1.87410 A8 1.98288 -0.00046 0.00000 -0.00663 -0.00673 1.97615 A9 1.94689 0.00032 0.00000 0.01024 0.01018 1.95706 A10 1.88020 -0.00073 0.00000 -0.03353 -0.03362 1.84659 A11 1.81926 0.00036 0.00000 0.03475 0.03475 1.85401 A12 1.94719 0.00032 0.00000 -0.00080 -0.00068 1.94651 A13 1.95125 0.00029 0.00000 0.00022 0.00022 1.95147 A14 1.93841 -0.00001 0.00000 -0.00064 -0.00064 1.93777 A15 1.94128 -0.00060 0.00000 0.00091 0.00091 1.94219 A16 1.87015 -0.00006 0.00000 -0.00143 -0.00143 1.86872 A17 1.87232 0.00015 0.00000 0.00071 0.00071 1.87303 A18 1.88705 0.00025 0.00000 0.00019 0.00019 1.88724 A19 1.91984 0.00028 0.00000 -0.00108 -0.00108 1.91876 A20 1.91607 -0.00009 0.00000 0.00192 0.00192 1.91799 A21 1.89696 -0.00010 0.00000 -0.00053 -0.00053 1.89643 A22 1.91124 -0.00005 0.00000 -0.00035 -0.00035 1.91089 A23 1.92344 -0.00006 0.00000 0.00136 0.00136 1.92480 A24 1.89607 0.00002 0.00000 -0.00131 -0.00131 1.89477 A25 1.94873 0.00018 0.00000 0.00101 0.00101 1.94974 A26 1.92480 -0.00007 0.00000 -0.00227 -0.00227 1.92253 A27 1.95639 -0.00006 0.00000 0.00028 0.00028 1.95668 A28 1.87684 -0.00004 0.00000 0.00067 0.00067 1.87751 A29 1.88108 -0.00005 0.00000 0.00028 0.00027 1.88136 A30 1.87245 0.00003 0.00000 0.00006 0.00006 1.87251 A31 1.92845 -0.00011 0.00000 -0.00147 -0.00147 1.92698 A32 1.94859 0.00009 0.00000 0.00073 0.00073 1.94932 A33 1.95486 0.00008 0.00000 0.00109 0.00109 1.95594 A34 1.87481 -0.00001 0.00000 -0.00027 -0.00027 1.87454 A35 1.87711 0.00000 0.00000 -0.00072 -0.00071 1.87639 A36 1.87646 -0.00005 0.00000 0.00058 0.00058 1.87704 A37 2.10224 0.00005 0.00000 -0.00011 -0.00011 2.10213 A38 2.13460 -0.00002 0.00000 0.00005 0.00005 2.13465 A39 2.04634 -0.00002 0.00000 0.00006 0.00006 2.04640 A40 2.12255 0.00002 0.00000 -0.00003 -0.00003 2.12252 A41 2.09173 0.00002 0.00000 0.00001 0.00001 2.09175 A42 2.06890 -0.00003 0.00000 0.00002 0.00002 2.06892 A43 2.09365 -0.00001 0.00000 -0.00001 -0.00001 2.09364 A44 2.09388 0.00000 0.00000 0.00003 0.00003 2.09391 A45 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09564 A46 2.08762 0.00000 0.00000 0.00002 0.00002 2.08765 A47 2.09741 0.00000 0.00000 -0.00004 -0.00004 2.09738 A48 2.09815 0.00000 0.00000 0.00001 0.00001 2.09816 A49 2.09509 0.00001 0.00000 0.00001 0.00001 2.09510 A50 2.09562 0.00000 0.00000 0.00001 0.00001 2.09562 A51 2.09247 -0.00001 0.00000 -0.00002 -0.00002 2.09246 A52 2.12111 0.00000 0.00000 -0.00005 -0.00005 2.12106 A53 2.09075 0.00000 0.00000 0.00003 0.00003 2.09078 A54 2.07132 0.00000 0.00000 0.00002 0.00002 2.07135 A55 1.94193 0.00008 0.00000 -0.00037 -0.00037 1.94156 A56 1.94548 -0.00006 0.00000 0.00047 0.00047 1.94595 A57 1.94685 0.00001 0.00000 0.00033 0.00033 1.94718 A58 1.85814 0.00000 0.00000 -0.00010 -0.00010 1.85803 A59 1.88359 -0.00004 0.00000 -0.00035 -0.00035 1.88324 A60 1.88408 0.00001 0.00000 -0.00002 -0.00002 1.88405 D1 -3.12384 -0.00014 0.00000 0.03209 0.03214 -3.09170 D2 -0.00864 0.00018 0.00000 -0.02950 -0.02955 -0.03819 D3 0.02849 -0.00025 0.00000 0.03636 0.03641 0.06490 D4 -3.13950 0.00008 0.00000 -0.02522 -0.02527 3.11841 D5 2.11559 -0.00005 0.00000 0.00256 0.00256 2.11815 D6 -2.09634 -0.00004 0.00000 0.00250 0.00250 -2.09384 D7 0.01116 -0.00006 0.00000 0.00303 0.00303 0.01419 D8 -1.03634 0.00005 0.00000 -0.00155 -0.00154 -1.03789 D9 1.03490 0.00006 0.00000 -0.00161 -0.00161 1.03330 D10 -3.14078 0.00003 0.00000 -0.00108 -0.00108 3.14133 D11 1.48353 0.00066 0.00000 0.00000 0.00001 1.48353 D12 -0.59572 0.00171 0.00000 0.04752 0.04752 -0.54820 D13 -2.81490 0.00138 0.00000 0.04541 0.04541 -2.76949 D14 -1.63162 0.00034 0.00000 0.06162 0.06158 -1.57004 D15 2.57232 0.00139 0.00000 0.10915 0.10909 2.68141 D16 0.35313 0.00106 0.00000 0.10703 0.10699 0.46012 D17 1.06097 -0.00032 0.00000 -0.00084 -0.00075 1.06022 D18 -3.13429 -0.00021 0.00000 -0.00294 -0.00285 -3.13715 D19 -1.03166 -0.00030 0.00000 -0.00252 -0.00243 -1.03409 D20 -1.01656 0.00019 0.00000 0.02896 0.02886 -0.98770 D21 1.07136 0.00029 0.00000 0.02686 0.02676 1.09812 D22 -3.10919 0.00020 0.00000 0.02728 0.02719 -3.08200 D23 -3.00319 0.00001 0.00000 0.00703 0.00704 -2.99615 D24 -0.91527 0.00012 0.00000 0.00493 0.00493 -0.91034 D25 1.18736 0.00003 0.00000 0.00535 0.00536 1.19273 D26 1.13943 -0.00026 0.00000 -0.00936 -0.00946 1.12997 D27 -0.96483 -0.00032 0.00000 -0.00947 -0.00957 -0.97440 D28 -3.03649 -0.00024 0.00000 -0.00868 -0.00879 -3.04528 D29 -3.12320 0.00035 0.00000 0.01210 0.01222 -3.11098 D30 1.05572 0.00029 0.00000 0.01199 0.01212 1.06784 D31 -1.01594 0.00037 0.00000 0.01278 0.01290 -1.00304 D32 -1.09896 -0.00016 0.00000 -0.00812 -0.00814 -1.10710 D33 3.07996 -0.00022 0.00000 -0.00822 -0.00824 3.07172 D34 1.00830 -0.00014 0.00000 -0.00744 -0.00746 1.00084 D35 -3.12148 -0.00001 0.00000 0.00385 0.00385 -3.11763 D36 -1.03594 0.00002 0.00000 0.00384 0.00384 -1.03209 D37 1.04908 -0.00003 0.00000 0.00257 0.00257 1.05165 D38 -1.01431 0.00002 0.00000 0.00532 0.00532 -1.00898 D39 1.07124 0.00005 0.00000 0.00532 0.00532 1.07656 D40 -3.12693 0.00000 0.00000 0.00405 0.00405 -3.12288 D41 1.07045 -0.00001 0.00000 0.00433 0.00433 1.07478 D42 -3.12719 0.00001 0.00000 0.00433 0.00433 -3.12286 D43 -1.04217 -0.00004 0.00000 0.00306 0.00306 -1.03912 D44 -3.11787 0.00015 0.00000 0.00972 0.00972 -3.10816 D45 -1.03254 0.00012 0.00000 0.00887 0.00887 -1.02367 D46 1.07295 0.00018 0.00000 0.01090 0.01090 1.08385 D47 1.05585 -0.00010 0.00000 0.01006 0.01006 1.06591 D48 3.14118 -0.00013 0.00000 0.00922 0.00922 -3.13278 D49 -1.03651 -0.00008 0.00000 0.01125 0.01125 -1.02527 D50 -1.04567 -0.00001 0.00000 0.00941 0.00941 -1.03626 D51 1.03966 -0.00004 0.00000 0.00857 0.00857 1.04823 D52 -3.13803 0.00001 0.00000 0.01060 0.01060 -3.12744 D53 1.10339 -0.00013 0.00000 -0.00642 -0.00642 1.09697 D54 -2.03577 -0.00013 0.00000 -0.00762 -0.00762 -2.04339 D55 -3.07475 0.00010 0.00000 -0.00725 -0.00725 -3.08200 D56 0.06927 0.00011 0.00000 -0.00845 -0.00845 0.06082 D57 -0.98081 0.00002 0.00000 -0.00767 -0.00767 -0.98847 D58 2.16321 0.00003 0.00000 -0.00887 -0.00887 2.15435 D59 -3.13862 0.00001 0.00000 -0.00113 -0.00113 -3.13975 D60 0.00434 0.00001 0.00000 -0.00125 -0.00125 0.00309 D61 0.00066 0.00000 0.00000 0.00001 0.00001 0.00067 D62 -3.13957 0.00000 0.00000 -0.00010 -0.00010 -3.13967 D63 3.13983 -0.00001 0.00000 0.00128 0.00128 3.14111 D64 -0.00285 -0.00001 0.00000 0.00119 0.00119 -0.00166 D65 0.00059 0.00000 0.00000 0.00012 0.00012 0.00071 D66 3.14110 0.00000 0.00000 0.00002 0.00002 3.14112 D67 -0.00117 0.00000 0.00000 -0.00009 -0.00009 -0.00126 D68 3.14151 0.00000 0.00000 -0.00014 -0.00014 3.14137 D69 3.13907 0.00000 0.00000 0.00002 0.00002 3.13910 D70 -0.00143 0.00000 0.00000 -0.00003 -0.00003 -0.00146 D71 0.00042 0.00000 0.00000 0.00004 0.00004 0.00046 D72 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D73 3.14092 0.00000 0.00000 0.00009 0.00009 3.14101 D74 -0.00027 0.00000 0.00000 0.00006 0.00006 -0.00021 D75 0.00080 0.00000 0.00000 0.00009 0.00009 0.00090 D76 -3.14096 0.00000 0.00000 -0.00004 -0.00004 -3.14100 D77 -3.14119 0.00000 0.00000 0.00013 0.00013 -3.14106 D78 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00023 D79 -0.00133 0.00000 0.00000 -0.00017 -0.00017 -0.00150 D80 3.14134 0.00000 0.00000 -0.00008 -0.00008 3.14126 D81 3.14043 0.00000 0.00000 -0.00004 -0.00004 3.14039 D82 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.143444 0.001800 NO RMS Displacement 0.029272 0.001200 NO Predicted change in Energy=-2.598819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277795 -0.573734 0.265010 2 6 0 0.203719 0.420688 1.018681 3 6 0 1.299292 0.320586 2.068443 4 1 0 2.267138 0.415561 1.545198 5 6 0 1.338272 -1.050945 2.779835 6 1 0 1.526724 -1.870010 2.075531 7 1 0 2.135894 -1.082044 3.530069 8 1 0 0.388298 -1.265287 3.282875 9 14 0 1.227081 1.764947 3.328150 10 6 0 -0.377789 1.670236 4.327438 11 1 0 -0.460463 2.498122 5.041410 12 1 0 -1.243909 1.723419 3.657098 13 1 0 -0.458601 0.733264 4.890246 14 6 0 1.305397 3.424291 2.412661 15 1 0 1.298987 4.255865 3.127238 16 1 0 2.219402 3.513783 1.813484 17 1 0 0.452775 3.562900 1.737614 18 6 0 2.726678 1.640182 4.480225 19 6 0 4.032987 1.759302 3.966847 20 6 0 5.154082 1.669211 4.792226 21 6 0 4.995298 1.457432 6.163521 22 6 0 3.712512 1.336754 6.698443 23 6 0 2.595628 1.426655 5.864207 24 1 0 1.605932 1.329069 6.304643 25 1 0 3.580266 1.172318 7.765081 26 1 0 5.866441 1.387436 6.810011 27 1 0 6.150411 1.764891 4.367489 28 1 0 4.183411 1.927083 2.901482 29 6 0 -1.321777 -0.407935 -0.803732 30 1 0 -0.947531 -0.742514 -1.781206 31 1 0 -2.215898 -1.009929 -0.590039 32 1 0 -1.634364 0.637566 -0.902649 33 1 0 0.080822 -1.591690 0.419166 34 1 0 -0.175446 1.423155 0.804716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337441 0.000000 3 C 2.557221 1.520625 0.000000 4 H 3.015671 2.129541 1.104324 0.000000 5 C 3.027169 2.560191 1.545541 2.130202 0.000000 6 H 2.866114 2.848608 2.202381 2.460346 1.096551 7 H 4.092052 3.506933 2.191718 2.489932 1.095454 8 H 3.166929 2.828985 2.195392 3.061831 1.096103 9 Si 4.137258 2.861460 1.917878 2.466065 2.870933 10 C 4.642061 3.584327 3.120452 4.038652 3.569982 11 H 5.681871 4.575939 4.083740 4.899017 4.576685 12 H 4.209103 3.279326 3.310534 4.300938 3.890289 13 H 4.809755 3.940227 3.350084 4.326654 3.296360 14 C 4.806569 3.489772 3.122741 3.275652 4.490394 15 H 5.831262 4.511564 4.075226 4.264751 5.318314 16 H 5.034040 3.776497 3.332884 3.110182 4.748365 17 H 4.451296 3.233016 3.367289 3.637950 4.812265 18 C 5.629949 4.453626 3.097654 3.213294 3.472918 19 C 6.142434 5.014666 3.625870 3.284547 4.070378 20 C 7.418340 6.348586 4.908889 4.522087 5.099938 21 C 8.168450 7.106578 5.632277 5.464180 5.578093 22 C 7.807789 6.738732 5.319129 5.430804 5.166586 23 C 6.603721 5.496574 4.160734 4.447927 4.151241 24 H 6.606531 5.543713 4.365370 4.891217 4.261500 25 H 8.613036 7.581552 6.195157 6.401869 5.901026 26 H 9.188845 8.157239 6.669295 6.451185 6.533938 27 H 7.976298 6.955900 5.559225 4.986564 5.797090 28 H 5.753905 4.653183 3.404839 2.792186 4.120469 29 C 1.503195 2.516930 3.956024 4.367600 4.509021 30 H 2.159637 3.243112 4.582378 4.768668 5.111078 31 H 2.162780 3.238701 4.603732 5.166127 4.897944 32 H 2.161239 2.667788 4.187386 4.611178 5.024771 33 H 1.090231 2.103375 2.803851 3.174427 2.728799 34 H 2.071069 1.092927 2.233275 2.744044 3.509076 6 7 8 9 10 6 H 0.000000 7 H 1.762855 0.000000 8 H 1.766177 1.774479 0.000000 9 Si 3.856390 2.995342 3.144506 0.000000 10 C 4.607776 3.811752 3.208628 1.892923 0.000000 11 H 5.641446 4.673629 4.239821 2.514082 1.096351 12 H 4.805257 4.394295 3.425858 2.493135 1.096516 13 H 4.317542 3.446278 2.700941 2.519134 1.095993 14 C 5.309639 4.716502 4.857004 1.896755 3.094544 15 H 6.219669 5.418114 5.597918 2.500042 3.307195 16 H 5.434491 4.906655 5.324618 2.517408 4.057590 17 H 5.548338 5.255596 5.069850 2.522299 3.313489 18 C 4.420847 2.943185 3.917067 1.895161 3.108370 19 C 4.798993 3.444269 4.785364 2.877686 4.426388 20 C 5.750150 4.274564 5.796732 4.192138 5.551363 21 C 6.309876 4.643296 6.077480 4.725818 5.682126 22 C 6.035918 4.286595 5.430204 4.209465 4.739561 23 C 5.134649 3.457330 4.333836 2.901542 3.355920 24 H 5.303373 3.713837 4.164660 3.032001 2.821504 25 H 6.770802 5.010358 6.018367 5.057177 5.266071 26 H 7.201347 5.547372 7.034748 5.812877 6.725590 27 H 6.312214 4.992259 6.600023 5.031839 6.529009 28 H 4.707238 3.693548 4.973888 2.991358 4.785799 29 C 4.306016 5.584957 4.512179 5.318885 5.615943 30 H 4.718856 6.150807 5.263330 6.092767 6.592534 31 H 4.674636 5.993211 4.674024 5.908150 5.894362 32 H 5.014975 6.068023 5.023009 5.230536 5.477153 33 H 2.216222 3.763081 2.898605 4.587277 5.111270 34 H 3.918838 4.364157 3.699567 2.907167 3.537169 11 12 13 14 15 11 H 0.000000 12 H 1.769257 0.000000 13 H 1.771321 1.765721 0.000000 14 C 3.299450 3.307650 4.061003 0.000000 15 H 3.138372 3.627719 4.313471 1.096438 0.000000 16 H 4.316566 4.312637 4.936542 1.096552 1.767427 17 H 3.589265 3.153862 4.333190 1.096296 1.768426 18 C 3.347963 4.055863 3.337157 3.078621 3.272717 19 C 4.678850 5.286101 4.698913 3.553509 3.796384 20 C 5.680871 6.498133 5.691029 4.853350 4.932010 21 C 5.666348 6.729087 5.647182 5.617193 5.541928 22 C 4.637699 5.827984 4.586061 5.340406 5.205749 23 C 3.341366 4.438631 3.279894 4.191469 4.144479 24 H 2.689318 3.909808 2.572509 4.430327 4.330849 25 H 5.050112 6.360181 4.976936 6.236570 6.018478 26 H 6.662679 7.785296 6.642259 6.654967 6.530877 27 H 6.685465 7.428481 6.709439 5.481707 5.592807 28 H 5.144992 5.483451 5.189283 3.280784 3.714041 29 C 6.584277 4.944465 5.871012 5.650945 6.638670 30 H 7.568820 5.978613 6.850200 6.326647 7.356864 31 H 6.863030 5.143357 6.013346 6.409215 7.341739 32 H 6.338103 4.703491 5.911786 5.234435 6.159271 33 H 6.195538 4.819654 5.068229 5.534770 6.558314 34 H 4.380223 3.060694 4.153032 2.963600 3.948709 16 17 18 19 20 16 H 0.000000 17 H 1.768937 0.000000 18 C 3.298366 4.048382 0.000000 19 C 3.317268 4.586978 1.408613 0.000000 20 C 4.570305 5.917685 2.447545 1.395070 0.000000 21 C 5.554907 6.682527 2.830816 2.417135 1.396608 22 C 5.552626 6.339672 2.446309 2.782601 2.412948 23 C 4.572308 5.117043 1.406476 2.403462 2.784540 24 H 5.031881 5.213207 2.163645 3.397202 3.872011 25 H 6.538800 7.199058 3.426045 3.869895 3.400245 26 H 6.541218 7.731083 3.917894 3.403443 2.158312 27 H 5.003438 6.527797 3.427858 2.155001 1.087303 28 H 2.749307 4.236523 2.167214 1.088936 2.140937 29 C 5.896578 5.037360 6.964551 7.491918 8.807157 30 H 6.408379 5.734068 7.640849 8.006544 9.287416 31 H 6.775897 5.783644 7.560405 8.214768 9.511212 32 H 5.522818 4.459228 6.999947 7.555736 8.920700 33 H 5.708196 5.333522 5.825612 6.279713 7.449503 34 H 3.335212 2.417326 4.688155 5.274749 6.660679 21 22 23 24 25 21 C 0.000000 22 C 1.395079 0.000000 23 C 2.418461 1.396947 0.000000 24 H 3.394730 2.143085 1.087660 0.000000 25 H 2.156061 1.087311 2.155811 2.460781 0.000000 26 H 1.087079 2.157413 3.405041 4.290774 2.486973 27 H 2.157440 3.400000 3.871828 4.959314 4.301212 28 H 3.394206 3.871324 3.398415 4.310745 4.958634 29 C 9.587890 9.201664 7.948156 7.881475 9.997588 30 H 10.162463 9.896656 8.701242 8.728836 10.737742 31 H 10.183309 9.683745 8.411005 8.222769 10.400276 32 H 9.723958 9.319578 8.019092 7.932386 10.129554 33 H 8.151493 7.822677 6.714397 6.745045 8.593504 34 H 7.446782 7.061140 5.768649 5.781985 7.912962 26 27 28 29 30 26 H 0.000000 27 H 2.487776 0.000000 28 H 4.289570 2.458571 0.000000 29 C 10.623696 9.343247 7.034771 0.000000 30 H 11.170314 9.719789 7.441832 1.098844 0.000000 31 H 11.217500 10.112953 7.859256 1.098870 1.760439 32 H 10.784689 9.468259 7.069708 1.095704 1.774323 33 H 9.120937 7.980964 5.947679 2.205457 2.572984 34 H 8.518759 7.268191 4.863127 2.693338 3.460236 31 32 33 34 31 H 0.000000 32 H 1.774865 0.000000 33 H 2.575240 3.107836 0.000000 34 H 3.468239 2.379220 3.050183 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2195944 0.2921299 0.2823358 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.4679008810 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.006070 0.004216 0.003348 Rot= 1.000000 -0.000388 -0.000378 -0.000387 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938238467 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002582655 -0.000737749 0.002501982 2 6 0.003950917 0.001915660 -0.003689121 3 6 -0.001197663 -0.004865780 0.000654458 4 1 -0.000113690 0.003680600 0.000490590 5 6 0.000027034 -0.000001175 0.000016021 6 1 -0.000031368 0.000034546 -0.000072451 7 1 -0.000029739 0.000020978 0.000035747 8 1 0.000001855 -0.000029343 0.000027669 9 14 -0.000005165 0.000018568 -0.000043090 10 6 -0.000004698 -0.000028321 -0.000007360 11 1 0.000001130 -0.000003769 -0.000006595 12 1 -0.000019513 -0.000005037 0.000032421 13 1 0.000000529 -0.000004536 0.000007959 14 6 -0.000003040 0.000012398 -0.000016900 15 1 0.000007803 0.000003684 0.000010576 16 1 -0.000008080 0.000003813 0.000006520 17 1 -0.000016240 -0.000040990 0.000000954 18 6 0.000005366 0.000006017 0.000006473 19 6 -0.000014026 -0.000007620 0.000006231 20 6 0.000002198 0.000004922 0.000008765 21 6 0.000007524 0.000004574 -0.000005636 22 6 -0.000015011 -0.000008831 -0.000000200 23 6 0.000002621 0.000000470 0.000011222 24 1 0.000000977 -0.000004531 0.000003018 25 1 0.000000110 -0.000001936 0.000002464 26 1 -0.000003284 0.000002864 0.000003268 27 1 -0.000002057 0.000008501 0.000000128 28 1 0.000001189 0.000008284 -0.000000221 29 6 0.000021717 -0.000007292 -0.000011400 30 1 0.000006563 0.000002505 -0.000000631 31 1 0.000007584 0.000000533 0.000006069 32 1 0.000001123 -0.000004954 0.000008544 33 1 0.000029976 0.000004234 -0.000010944 34 1 -0.000029987 0.000018712 0.000023470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004865780 RMS 0.000916769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002899581 RMS 0.000349374 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 18 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-04 DEPred=-2.60D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.1467D+00 6.1972D-01 Trust test= 9.46D-01 RLast= 2.07D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00098 0.00154 0.00233 0.00255 Eigenvalues --- 0.00305 0.00942 0.01280 0.01926 0.02004 Eigenvalues --- 0.02087 0.02135 0.02145 0.02299 0.02421 Eigenvalues --- 0.02445 0.02535 0.02630 0.02932 0.03086 Eigenvalues --- 0.03262 0.03780 0.04378 0.04655 0.05267 Eigenvalues --- 0.05281 0.05350 0.05430 0.05541 0.05654 Eigenvalues --- 0.07110 0.07155 0.08481 0.09750 0.12000 Eigenvalues --- 0.12488 0.13369 0.13647 0.14095 0.14448 Eigenvalues --- 0.14920 0.15363 0.15739 0.15864 0.15969 Eigenvalues --- 0.15986 0.16004 0.16006 0.16033 0.16072 Eigenvalues --- 0.16191 0.16338 0.16558 0.16834 0.17162 Eigenvalues --- 0.17577 0.18346 0.19385 0.19621 0.19900 Eigenvalues --- 0.20105 0.21355 0.21995 0.22020 0.23475 Eigenvalues --- 0.27813 0.30644 0.33046 0.33729 0.33815 Eigenvalues --- 0.33868 0.33963 0.34011 0.34028 0.34064 Eigenvalues --- 0.34098 0.34120 0.34178 0.34378 0.34458 Eigenvalues --- 0.34538 0.34800 0.34942 0.35113 0.35126 Eigenvalues --- 0.35128 0.35155 0.35619 0.41243 0.41389 Eigenvalues --- 0.43898 0.45570 0.45972 0.46357 0.59388 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.33077700D-07 EMin= 8.89118109D-04 Quartic linear search produced a step of -0.02272. Iteration 1 RMS(Cart)= 0.00277910 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52740 0.00005 0.00000 0.00009 0.00009 2.52749 R2 2.84063 -0.00003 -0.00001 -0.00004 -0.00004 2.84058 R3 2.06024 0.00000 0.00002 0.00002 0.00004 2.06027 R4 2.87357 -0.00012 0.00007 -0.00052 -0.00044 2.87312 R5 2.06533 0.00002 0.00000 0.00006 0.00006 2.06540 R6 2.08687 -0.00002 -0.00001 -0.00002 -0.00003 2.08684 R7 2.92065 -0.00001 0.00003 -0.00006 -0.00004 2.92061 R8 3.62426 -0.00003 -0.00003 -0.00004 -0.00007 3.62419 R9 2.07218 0.00001 0.00000 0.00002 0.00001 2.07219 R10 2.07011 0.00000 0.00001 -0.00001 -0.00001 2.07010 R11 2.07133 0.00002 0.00000 0.00005 0.00005 2.07139 R12 3.57711 0.00003 0.00001 0.00012 0.00013 3.57724 R13 3.58435 -0.00001 0.00000 -0.00008 -0.00008 3.58426 R14 3.58134 0.00001 0.00000 0.00011 0.00011 3.58145 R15 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R16 2.07212 -0.00001 0.00000 -0.00002 -0.00002 2.07209 R17 2.07113 0.00000 0.00000 0.00001 0.00001 2.07114 R18 2.07197 0.00001 0.00000 -0.00001 -0.00001 2.07195 R19 2.07218 0.00000 0.00000 0.00001 0.00001 2.07220 R20 2.07170 0.00001 0.00000 0.00000 0.00000 2.07170 R21 2.66189 -0.00001 0.00000 -0.00004 -0.00004 2.66185 R22 2.65785 0.00001 0.00000 0.00005 0.00005 2.65791 R23 2.63630 0.00001 0.00000 0.00002 0.00002 2.63632 R24 2.05779 0.00000 0.00000 0.00002 0.00002 2.05781 R25 2.63921 0.00000 0.00000 -0.00001 -0.00001 2.63919 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63632 0.00001 0.00000 0.00002 0.00002 2.63634 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63985 -0.00001 0.00000 -0.00003 -0.00003 2.63982 R30 2.05472 0.00000 0.00000 0.00001 0.00001 2.05473 R31 2.05538 0.00000 0.00000 -0.00002 -0.00002 2.05536 R32 2.07651 0.00000 0.00000 -0.00001 -0.00001 2.07650 R33 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 R34 2.07058 -0.00001 0.00000 -0.00002 -0.00002 2.07056 A1 2.17570 0.00002 0.00003 0.00017 0.00019 2.17589 A2 2.08993 -0.00002 -0.00003 -0.00007 -0.00010 2.08983 A3 2.01747 0.00000 0.00000 -0.00009 -0.00008 2.01738 A4 2.21363 0.00004 -0.00010 0.00007 -0.00002 2.21362 A5 2.03394 0.00010 0.00003 -0.00010 -0.00006 2.03388 A6 2.03251 -0.00003 0.00014 0.00006 0.00021 2.03272 A7 1.87410 0.00002 0.00007 0.00032 0.00041 1.87451 A8 1.97615 0.00031 0.00015 -0.00034 -0.00019 1.97597 A9 1.95706 -0.00037 -0.00023 -0.00009 -0.00032 1.95675 A10 1.84659 0.00099 0.00076 -0.00031 0.00045 1.84704 A11 1.85401 -0.00102 -0.00079 -0.00001 -0.00080 1.85321 A12 1.94651 0.00006 0.00002 0.00043 0.00045 1.94695 A13 1.95147 -0.00010 0.00000 -0.00071 -0.00071 1.95076 A14 1.93777 0.00001 0.00001 0.00012 0.00013 1.93790 A15 1.94219 0.00005 -0.00002 0.00014 0.00012 1.94231 A16 1.86872 0.00007 0.00003 0.00066 0.00069 1.86942 A17 1.87303 0.00001 -0.00002 0.00004 0.00003 1.87306 A18 1.88724 -0.00004 0.00000 -0.00023 -0.00023 1.88701 A19 1.91876 0.00003 0.00002 0.00046 0.00049 1.91925 A20 1.91799 -0.00006 -0.00004 -0.00071 -0.00075 1.91724 A21 1.89643 0.00002 0.00001 -0.00013 -0.00012 1.89631 A22 1.91089 0.00002 0.00001 0.00034 0.00034 1.91124 A23 1.92480 -0.00004 -0.00003 -0.00035 -0.00038 1.92441 A24 1.89477 0.00003 0.00003 0.00039 0.00042 1.89518 A25 1.94974 -0.00002 -0.00002 -0.00028 -0.00030 1.94944 A26 1.92253 0.00005 0.00005 0.00056 0.00061 1.92314 A27 1.95668 0.00000 -0.00001 -0.00006 -0.00007 1.95661 A28 1.87751 -0.00002 -0.00002 -0.00013 -0.00015 1.87736 A29 1.88136 0.00000 -0.00001 -0.00010 -0.00011 1.88125 A30 1.87251 -0.00002 0.00000 0.00001 0.00001 1.87252 A31 1.92698 0.00001 0.00003 0.00051 0.00054 1.92752 A32 1.94932 0.00001 -0.00002 -0.00022 -0.00024 1.94908 A33 1.95594 -0.00006 -0.00002 -0.00052 -0.00054 1.95540 A34 1.87454 -0.00001 0.00001 -0.00003 -0.00002 1.87452 A35 1.87639 0.00003 0.00002 0.00025 0.00027 1.87666 A36 1.87704 0.00002 -0.00001 0.00003 0.00002 1.87706 A37 2.10213 0.00001 0.00000 0.00014 0.00014 2.10227 A38 2.13465 -0.00001 0.00000 -0.00012 -0.00013 2.13452 A39 2.04640 0.00000 0.00000 -0.00001 -0.00001 2.04639 A40 2.12252 0.00000 0.00000 0.00000 0.00000 2.12253 A41 2.09175 0.00000 0.00000 0.00002 0.00002 2.09177 A42 2.06892 0.00000 0.00000 -0.00003 -0.00003 2.06889 A43 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A44 2.09391 0.00000 0.00000 -0.00002 -0.00003 2.09388 A45 2.09564 0.00000 0.00000 0.00001 0.00002 2.09565 A46 2.08765 0.00000 0.00000 0.00000 0.00000 2.08764 A47 2.09738 0.00000 0.00000 0.00003 0.00003 2.09740 A48 2.09816 0.00000 0.00000 -0.00002 -0.00002 2.09814 A49 2.09510 0.00000 0.00000 -0.00001 -0.00001 2.09510 A50 2.09562 0.00000 0.00000 -0.00001 -0.00001 2.09561 A51 2.09246 0.00000 0.00000 0.00002 0.00002 2.09248 A52 2.12106 0.00000 0.00000 0.00002 0.00002 2.12107 A53 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A54 2.07135 0.00000 0.00000 -0.00002 -0.00002 2.07133 A55 1.94156 0.00000 0.00001 0.00002 0.00003 1.94159 A56 1.94595 -0.00001 -0.00001 -0.00013 -0.00014 1.94581 A57 1.94718 -0.00001 -0.00001 -0.00002 -0.00003 1.94716 A58 1.85803 0.00001 0.00000 0.00009 0.00009 1.85812 A59 1.88324 0.00001 0.00001 0.00008 0.00009 1.88333 A60 1.88405 0.00000 0.00000 -0.00003 -0.00002 1.88403 D1 -3.09170 -0.00075 -0.00073 -0.00043 -0.00116 -3.09286 D2 -0.03819 0.00074 0.00067 0.00014 0.00081 -0.03738 D3 0.06490 -0.00076 -0.00083 -0.00096 -0.00179 0.06312 D4 3.11841 0.00073 0.00057 -0.00039 0.00019 3.11860 D5 2.11815 0.00000 -0.00006 -0.00029 -0.00035 2.11780 D6 -2.09384 0.00000 -0.00006 -0.00026 -0.00031 -2.09416 D7 0.01419 -0.00001 -0.00007 -0.00039 -0.00046 0.01373 D8 -1.03789 0.00000 0.00004 0.00022 0.00025 -1.03764 D9 1.03330 0.00001 0.00004 0.00025 0.00029 1.03359 D10 3.14133 0.00000 0.00002 0.00012 0.00014 3.14147 D11 1.48353 0.00290 0.00000 0.00000 0.00000 1.48353 D12 -0.54820 0.00150 -0.00108 0.00037 -0.00071 -0.54891 D13 -2.76949 0.00147 -0.00103 0.00014 -0.00089 -2.77039 D14 -1.57004 0.00141 -0.00140 -0.00057 -0.00196 -1.57200 D15 2.68141 0.00001 -0.00248 -0.00019 -0.00267 2.67874 D16 0.46012 -0.00001 -0.00243 -0.00043 -0.00286 0.45727 D17 1.06022 0.00033 0.00002 -0.00003 -0.00001 1.06021 D18 -3.13715 0.00035 0.00006 0.00042 0.00048 -3.13666 D19 -1.03409 0.00035 0.00006 0.00031 0.00036 -1.03373 D20 -0.98770 -0.00049 -0.00066 -0.00004 -0.00069 -0.98839 D21 1.09812 -0.00047 -0.00061 0.00041 -0.00020 1.09793 D22 -3.08200 -0.00047 -0.00062 0.00029 -0.00032 -3.08232 D23 -2.99615 0.00012 -0.00016 -0.00006 -0.00022 -2.99638 D24 -0.91034 0.00014 -0.00011 0.00038 0.00027 -0.91007 D25 1.19273 0.00014 -0.00012 0.00027 0.00014 1.19287 D26 1.12997 0.00033 0.00022 0.00204 0.00226 1.13223 D27 -0.97440 0.00032 0.00022 0.00178 0.00200 -0.97240 D28 -3.04528 0.00031 0.00020 0.00181 0.00201 -3.04327 D29 -3.11098 -0.00045 -0.00028 0.00238 0.00210 -3.10888 D30 1.06784 -0.00046 -0.00028 0.00212 0.00184 1.06968 D31 -1.00304 -0.00048 -0.00029 0.00215 0.00185 -1.00119 D32 -1.10710 0.00017 0.00018 0.00222 0.00240 -1.10469 D33 3.07172 0.00017 0.00019 0.00196 0.00215 3.07386 D34 1.00084 0.00015 0.00017 0.00199 0.00215 1.00300 D35 -3.11763 0.00002 -0.00009 0.00187 0.00178 -3.11585 D36 -1.03209 0.00001 -0.00009 0.00189 0.00181 -1.03029 D37 1.05165 0.00003 -0.00006 0.00224 0.00219 1.05384 D38 -1.00898 -0.00002 -0.00012 0.00150 0.00138 -1.00760 D39 1.07656 -0.00002 -0.00012 0.00152 0.00140 1.07796 D40 -3.12288 -0.00001 -0.00009 0.00187 0.00178 -3.12110 D41 1.07478 0.00000 -0.00010 0.00197 0.00187 1.07665 D42 -3.12286 0.00000 -0.00010 0.00199 0.00189 -3.12097 D43 -1.03912 0.00001 -0.00007 0.00234 0.00227 -1.03685 D44 -3.10816 0.00000 -0.00022 0.00156 0.00134 -3.10682 D45 -1.02367 0.00001 -0.00020 0.00172 0.00152 -1.02215 D46 1.08385 0.00000 -0.00025 0.00124 0.00099 1.08484 D47 1.06591 -0.00001 -0.00023 0.00122 0.00099 1.06690 D48 -3.13278 -0.00001 -0.00021 0.00138 0.00117 -3.13161 D49 -1.02527 -0.00002 -0.00026 0.00090 0.00064 -1.02462 D50 -1.03626 0.00001 -0.00021 0.00121 0.00100 -1.03526 D51 1.04823 0.00002 -0.00019 0.00138 0.00118 1.04941 D52 -3.12744 0.00000 -0.00024 0.00090 0.00065 -3.12678 D53 1.09697 -0.00003 0.00015 -0.00302 -0.00287 1.09410 D54 -2.04339 -0.00002 0.00017 -0.00301 -0.00284 -2.04623 D55 -3.08200 0.00000 0.00016 -0.00275 -0.00259 -3.08459 D56 0.06082 0.00000 0.00019 -0.00274 -0.00255 0.05827 D57 -0.98847 0.00002 0.00017 -0.00231 -0.00214 -0.99061 D58 2.15435 0.00002 0.00020 -0.00230 -0.00210 2.15224 D59 -3.13975 0.00000 0.00003 -0.00009 -0.00007 -3.13982 D60 0.00309 0.00000 0.00003 0.00000 0.00003 0.00312 D61 0.00067 0.00000 0.00000 -0.00010 -0.00010 0.00057 D62 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13967 D63 3.14111 0.00000 -0.00003 -0.00003 -0.00006 3.14106 D64 -0.00166 0.00000 -0.00003 0.00006 0.00003 -0.00163 D65 0.00071 0.00000 0.00000 -0.00002 -0.00002 0.00069 D66 3.14112 0.00000 0.00000 0.00007 0.00007 3.14119 D67 -0.00126 0.00000 0.00000 0.00010 0.00010 -0.00116 D68 3.14137 0.00000 0.00000 0.00008 0.00008 3.14145 D69 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D70 -0.00146 0.00000 0.00000 -0.00001 -0.00001 -0.00147 D71 0.00046 0.00000 0.00000 0.00003 0.00003 0.00049 D72 -3.14077 0.00000 0.00000 -0.00002 -0.00002 -3.14078 D73 3.14101 0.00000 0.00000 0.00005 0.00005 3.14106 D74 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D75 0.00090 0.00000 0.00000 -0.00015 -0.00015 0.00074 D76 -3.14100 0.00000 0.00000 0.00001 0.00001 -3.14099 D77 -3.14106 0.00000 0.00000 -0.00010 -0.00011 -3.14117 D78 0.00023 0.00000 0.00000 0.00006 0.00006 0.00029 D79 -0.00150 0.00000 0.00000 0.00015 0.00015 -0.00135 D80 3.14126 0.00000 0.00000 0.00006 0.00006 3.14132 D81 3.14039 0.00000 0.00000 -0.00002 -0.00002 3.14038 D82 -0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00013 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011198 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-5.424590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276045 -0.572385 0.263450 2 6 0 0.204880 0.421259 1.018604 3 6 0 1.299194 0.319946 2.069224 4 1 0 2.267793 0.415212 1.547462 5 6 0 1.336341 -1.052016 2.779842 6 1 0 1.524894 -1.870310 2.074660 7 1 0 2.132804 -1.084162 3.531257 8 1 0 0.385572 -1.266171 3.281518 9 14 0 1.226439 1.764145 3.329030 10 6 0 -0.377594 1.668731 4.329728 11 1 0 -0.460665 2.497813 5.042271 12 1 0 -1.244694 1.719433 3.660485 13 1 0 -0.456337 0.732735 4.894461 14 6 0 1.303322 3.422873 2.412396 15 1 0 1.298039 4.255276 3.126006 16 1 0 2.216389 3.511683 1.811678 17 1 0 0.449619 3.560365 1.738485 18 6 0 2.726678 1.640177 4.480453 19 6 0 4.032845 1.756714 3.966179 20 6 0 5.154258 1.667196 4.791208 21 6 0 4.995939 1.458498 6.163021 22 6 0 3.713282 1.340264 6.698830 23 6 0 2.596096 1.429714 5.864976 24 1 0 1.606529 1.334128 6.306112 25 1 0 3.581405 1.178244 7.765886 26 1 0 5.867314 1.388943 6.809246 27 1 0 6.150469 1.760915 4.365756 28 1 0 4.182953 1.922072 2.900379 29 6 0 -1.319906 -0.405898 -0.805271 30 1 0 -0.945171 -0.738687 -1.783161 31 1 0 -2.213500 -1.009004 -0.592536 32 1 0 -1.633436 0.639460 -0.902604 33 1 0 0.083545 -1.590269 0.415940 34 1 0 -0.175376 1.423733 0.806439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337489 0.000000 3 C 2.557040 1.520391 0.000000 4 H 3.015816 2.129633 1.104308 0.000000 5 C 3.026890 2.559824 1.545521 2.130521 0.000000 6 H 2.865043 2.847627 2.201861 2.460376 1.096558 7 H 4.091826 3.506652 2.191796 2.490339 1.095451 8 H 3.166672 2.828577 2.195479 3.062149 1.096131 9 Si 4.136981 2.860943 1.917841 2.465365 2.871315 10 C 4.644086 3.585945 3.121012 4.038612 3.569619 11 H 5.683074 4.576562 4.084019 4.898510 4.577018 12 H 4.210767 3.281167 3.310898 4.301561 3.888213 13 H 4.814780 3.944172 3.351753 4.327136 3.297066 14 C 4.803588 3.486964 3.121849 3.274804 4.490071 15 H 5.829089 4.509526 4.074753 4.263604 5.318707 16 H 5.028803 3.771718 3.330880 3.108149 4.747544 17 H 4.447690 3.229879 3.366227 3.637889 4.810900 18 C 5.629822 4.453047 3.097539 3.211472 3.474625 19 C 6.140150 5.012480 3.624305 3.281041 4.070319 20 C 7.416503 6.346751 4.907729 4.518964 5.100608 21 C 8.168430 7.105993 5.632175 5.462107 5.580434 22 C 7.809422 6.739319 5.319974 5.429710 5.170234 23 C 6.605656 5.497474 4.161883 4.447238 4.154999 24 H 6.610041 5.545781 4.367406 4.891465 4.266294 25 H 8.615752 7.582860 6.196541 6.401297 5.905507 26 H 9.188858 8.156660 6.669204 6.449114 6.536367 27 H 7.973286 6.953282 5.557456 4.982858 5.796856 28 H 5.749642 4.649579 3.402013 2.787266 4.118608 29 C 1.503172 2.517078 3.955914 4.368198 4.508453 30 H 2.159630 3.243144 4.582439 4.769452 5.111210 31 H 2.162656 3.238825 4.603270 5.166234 4.896545 32 H 2.161194 2.667969 4.187382 4.612233 5.024049 33 H 1.090250 2.103371 2.803582 3.173836 2.728964 34 H 2.071101 1.092960 2.233233 2.745051 3.508409 6 7 8 9 10 6 H 0.000000 7 H 1.763309 0.000000 8 H 1.766223 1.774349 0.000000 9 Si 3.856396 2.995872 3.145176 0.000000 10 C 4.607559 3.810259 3.208554 1.892993 0.000000 11 H 5.641778 4.673306 4.240748 2.513918 1.096355 12 H 4.803303 4.391394 3.422750 2.493664 1.096504 13 H 4.318842 3.444284 2.702965 2.519150 1.095998 14 C 5.308573 4.717336 4.856416 1.896710 3.094940 15 H 6.219293 5.419471 5.598497 2.500416 3.308612 16 H 5.432604 4.907722 5.323553 2.517190 4.057807 17 H 5.546302 5.255358 5.067594 2.521842 3.313170 18 C 4.422177 2.945451 3.919832 1.895220 3.108060 19 C 4.798226 3.445271 4.786355 2.877834 4.426271 20 C 5.750294 4.276288 5.798636 4.192270 5.551068 21 C 6.312196 4.646380 6.081313 4.725892 5.681550 22 C 6.039849 4.290603 5.435548 4.209467 4.738755 23 C 5.138495 3.461280 4.339178 2.901522 3.355137 24 H 5.308510 3.718187 4.171386 3.031897 2.820425 25 H 6.775912 5.014879 6.024788 5.057157 5.265115 26 H 7.203864 5.550498 7.038749 5.812951 6.724966 27 H 6.311170 4.993244 6.600974 5.031986 6.528813 28 H 4.704175 3.693043 4.972953 2.991598 4.786001 29 C 4.304810 5.584508 4.511160 5.318402 5.617851 30 H 4.718535 6.151124 5.263087 6.092172 6.594332 31 H 4.672405 5.991801 4.672216 5.907810 5.896567 32 H 5.013790 6.067500 5.021424 5.229773 5.478488 33 H 2.215234 3.763085 2.899620 4.587417 5.113850 34 H 3.917910 4.363699 3.698143 2.905931 3.537581 11 12 13 14 15 11 H 0.000000 12 H 1.769155 0.000000 13 H 1.771261 1.765723 0.000000 14 C 3.299035 3.309354 4.061267 0.000000 15 H 3.139075 3.630656 4.314344 1.096431 0.000000 16 H 4.316397 4.313855 4.936554 1.096559 1.767415 17 H 3.587845 3.154966 4.333178 1.096298 1.768596 18 C 3.348184 4.055913 3.335631 3.079092 3.273268 19 C 4.679619 5.286517 4.697126 3.555365 3.798403 20 C 5.681578 6.498297 5.688819 4.854983 4.933709 21 C 5.666638 6.728765 5.644757 5.617951 5.542553 22 C 4.637450 5.827250 4.583728 5.340288 5.205359 23 C 3.340879 4.437949 3.277960 4.190973 4.143756 24 H 2.687890 3.908616 2.570962 4.428974 4.329128 25 H 5.049523 6.359123 4.974628 6.236015 6.017506 26 H 6.662966 7.784895 6.639696 6.655763 6.531493 27 H 6.686389 7.428834 6.707203 5.483845 5.595078 28 H 5.146103 5.484358 5.187861 3.283718 3.717187 29 C 6.585102 4.946277 5.876153 5.647495 6.635896 30 H 7.569425 5.980414 6.855266 6.322737 7.353338 31 H 6.864491 5.145011 6.019004 6.406184 7.339694 32 H 6.338012 4.705235 5.916098 5.230790 6.156084 33 H 6.197702 4.821350 5.073950 5.532205 6.556665 34 H 4.379190 3.062100 4.155519 2.960103 3.945755 16 17 18 19 20 16 H 0.000000 17 H 1.768956 0.000000 18 C 3.299287 4.048520 0.000000 19 C 3.319835 4.588604 1.408592 0.000000 20 C 4.572834 5.919193 2.447539 1.395082 0.000000 21 C 5.556586 6.683067 2.830828 2.417147 1.396600 22 C 5.553377 6.339193 2.446330 2.782612 2.412948 23 C 4.572527 5.116148 1.406503 2.403457 2.784524 24 H 5.031263 5.211313 2.163661 3.397186 3.871983 25 H 6.539174 7.198066 3.426078 3.869910 3.400243 26 H 6.543008 7.731695 3.917906 3.403463 2.158321 27 H 5.006545 6.529952 3.427839 2.154997 1.087304 28 H 2.753090 4.239315 2.167219 1.088947 2.140942 29 C 5.890777 5.033206 6.964204 7.489698 8.805289 30 H 6.401873 5.729685 7.640310 8.003910 9.285131 31 H 6.770582 5.779706 7.560340 8.212668 9.509502 32 H 5.517078 4.454903 6.999238 7.553810 8.918999 33 H 5.703247 5.330307 5.825993 6.277218 7.447562 34 H 3.330253 2.413406 4.686912 5.272946 6.659029 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418451 1.396931 0.000000 24 H 3.394708 2.143052 1.087649 0.000000 25 H 2.156067 1.087314 2.155813 2.460767 0.000000 26 H 1.087078 2.157409 3.405022 4.290738 2.486953 27 H 2.157443 3.400009 3.871812 4.959286 4.301219 28 H 3.394213 3.871346 3.398437 4.310761 4.958660 29 C 9.587646 9.202912 7.949638 7.884382 9.999854 30 H 10.161999 9.897848 8.702674 8.731785 10.740057 31 H 10.183424 9.685547 8.413027 8.226435 10.403278 32 H 9.723296 9.319888 8.019575 7.933821 10.130527 33 H 8.152026 7.825453 6.717529 6.750237 8.597755 34 H 7.445581 7.060375 5.768006 5.781835 7.912495 26 27 28 29 30 26 H 0.000000 27 H 2.487807 0.000000 28 H 4.289585 2.458540 0.000000 29 C 10.623486 9.340295 7.030843 0.000000 30 H 11.169880 9.716239 7.437261 1.098838 0.000000 31 H 11.217668 10.110049 7.855334 1.098864 1.760488 32 H 10.784044 9.465857 7.066693 1.095695 1.774367 33 H 9.121515 7.977408 5.942569 2.205395 2.572838 34 H 8.517570 7.266275 4.860860 2.693530 3.460444 31 32 33 34 31 H 0.000000 32 H 1.774838 0.000000 33 H 2.575133 3.107776 0.000000 34 H 3.468327 2.379464 3.050202 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2196607 0.2921471 0.2823236 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.4720218246 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000237 0.000032 0.000016 Rot= 1.000000 -0.000011 0.000005 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938238995 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002491806 -0.000721997 0.002484187 2 6 0.003744178 0.001886352 -0.003739569 3 6 -0.001170742 -0.004777389 0.000752652 4 1 -0.000104930 0.003617062 0.000471849 5 6 0.000017425 0.000018572 -0.000015944 6 1 0.000006887 -0.000002401 0.000006234 7 1 0.000005513 -0.000004904 0.000000937 8 1 0.000004932 -0.000007421 -0.000000919 9 14 0.000006900 -0.000014060 -0.000004181 10 6 0.000001524 -0.000012918 0.000001927 11 1 -0.000001698 -0.000002967 0.000000742 12 1 -0.000007508 -0.000004800 0.000006941 13 1 0.000002709 -0.000006367 -0.000001243 14 6 0.000004703 0.000010438 -0.000011450 15 1 -0.000009588 -0.000003403 0.000010795 16 1 -0.000010476 0.000005696 0.000005570 17 1 -0.000006623 -0.000001845 0.000007569 18 6 -0.000020280 -0.000001554 0.000024696 19 6 -0.000000129 0.000006528 -0.000002018 20 6 -0.000000221 0.000007991 0.000001343 21 6 0.000000845 -0.000003014 -0.000001090 22 6 -0.000000765 0.000007062 0.000002170 23 6 0.000003508 -0.000006606 -0.000005482 24 1 -0.000002899 -0.000005806 0.000000722 25 1 -0.000001072 -0.000004512 -0.000000446 26 1 -0.000001203 0.000002185 0.000001019 27 1 -0.000001641 0.000007740 0.000001905 28 1 -0.000001915 0.000005414 0.000002643 29 6 0.000021577 0.000005178 0.000008539 30 1 0.000001905 0.000002883 -0.000003300 31 1 0.000003463 -0.000002629 -0.000004110 32 1 0.000000343 0.000001502 -0.000000021 33 1 0.000009595 0.000008766 -0.000002015 34 1 -0.000002511 -0.000008776 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777389 RMS 0.000899593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002854009 RMS 0.000343248 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 18 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.29D-07 DEPred=-5.42D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.23D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00088 0.00097 0.00154 0.00232 0.00255 Eigenvalues --- 0.00306 0.00943 0.01278 0.01926 0.02004 Eigenvalues --- 0.02087 0.02135 0.02145 0.02306 0.02420 Eigenvalues --- 0.02454 0.02538 0.02630 0.02940 0.03093 Eigenvalues --- 0.03312 0.03775 0.04331 0.04673 0.05272 Eigenvalues --- 0.05311 0.05354 0.05425 0.05549 0.05606 Eigenvalues --- 0.07107 0.07155 0.08482 0.09600 0.11963 Eigenvalues --- 0.12519 0.13356 0.13588 0.14089 0.14485 Eigenvalues --- 0.14990 0.15281 0.15775 0.15898 0.15948 Eigenvalues --- 0.15973 0.16005 0.16007 0.16025 0.16082 Eigenvalues --- 0.16201 0.16400 0.16613 0.16847 0.17204 Eigenvalues --- 0.17596 0.18459 0.19350 0.19621 0.19871 Eigenvalues --- 0.20131 0.21335 0.21997 0.22021 0.23472 Eigenvalues --- 0.27824 0.31330 0.32969 0.33737 0.33815 Eigenvalues --- 0.33861 0.33966 0.34007 0.34027 0.34070 Eigenvalues --- 0.34097 0.34118 0.34176 0.34390 0.34458 Eigenvalues --- 0.34560 0.34804 0.34948 0.35115 0.35127 Eigenvalues --- 0.35128 0.35155 0.35662 0.41245 0.41392 Eigenvalues --- 0.43908 0.45571 0.45973 0.46357 0.59329 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.65350606D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98805 0.01195 Iteration 1 RMS(Cart)= 0.00024137 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52749 0.00001 0.00000 0.00002 0.00001 2.52750 R2 2.84058 -0.00002 0.00000 -0.00005 -0.00005 2.84053 R3 2.06027 -0.00001 0.00000 -0.00001 -0.00001 2.06026 R4 2.87312 0.00002 0.00001 0.00004 0.00005 2.87317 R5 2.06540 -0.00001 0.00000 -0.00002 -0.00002 2.06538 R6 2.08684 -0.00001 0.00000 -0.00002 -0.00002 2.08682 R7 2.92061 0.00000 0.00000 -0.00001 -0.00001 2.92060 R8 3.62419 0.00000 0.00000 0.00002 0.00002 3.62421 R9 2.07219 0.00000 0.00000 -0.00001 -0.00001 2.07219 R10 2.07010 0.00000 0.00000 0.00001 0.00001 2.07011 R11 2.07139 0.00000 0.00000 0.00001 0.00001 2.07139 R12 3.57724 0.00000 0.00000 0.00001 0.00001 3.57725 R13 3.58426 0.00001 0.00000 0.00004 0.00004 3.58430 R14 3.58145 0.00000 0.00000 0.00001 0.00000 3.58145 R15 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 R16 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R17 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 R18 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R19 2.07220 0.00000 0.00000 -0.00002 -0.00002 2.07218 R20 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R21 2.66185 0.00000 0.00000 0.00000 0.00001 2.66186 R22 2.65791 -0.00001 0.00000 -0.00001 -0.00001 2.65790 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63633 R24 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R25 2.63919 0.00000 0.00000 -0.00001 -0.00001 2.63919 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63634 0.00000 0.00000 0.00001 0.00001 2.63635 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63982 0.00000 0.00000 0.00000 0.00000 2.63982 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R32 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 R33 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 R34 2.07056 0.00000 0.00000 0.00000 0.00000 2.07057 A1 2.17589 -0.00001 0.00000 -0.00006 -0.00006 2.17583 A2 2.08983 0.00000 0.00000 -0.00001 -0.00001 2.08982 A3 2.01738 0.00001 0.00000 0.00008 0.00008 2.01746 A4 2.21362 0.00004 0.00000 0.00004 0.00004 2.21365 A5 2.03388 0.00009 0.00000 -0.00006 -0.00006 2.03382 A6 2.03272 -0.00003 0.00000 0.00003 0.00002 2.03275 A7 1.87451 0.00000 0.00000 0.00009 0.00009 1.87460 A8 1.97597 0.00034 0.00000 0.00014 0.00014 1.97611 A9 1.95675 -0.00033 0.00000 -0.00001 -0.00001 1.95674 A10 1.84704 0.00097 -0.00001 -0.00004 -0.00004 1.84699 A11 1.85321 -0.00098 0.00001 -0.00012 -0.00011 1.85310 A12 1.94695 -0.00001 -0.00001 -0.00008 -0.00008 1.94687 A13 1.95076 0.00001 0.00001 0.00007 0.00008 1.95084 A14 1.93790 0.00000 0.00000 0.00003 0.00003 1.93793 A15 1.94231 0.00000 0.00000 0.00003 0.00002 1.94233 A16 1.86942 -0.00001 -0.00001 -0.00003 -0.00004 1.86937 A17 1.87306 -0.00001 0.00000 -0.00004 -0.00004 1.87301 A18 1.88701 -0.00001 0.00000 -0.00006 -0.00006 1.88695 A19 1.91925 0.00001 -0.00001 0.00007 0.00007 1.91931 A20 1.91724 0.00000 0.00001 0.00003 0.00004 1.91728 A21 1.89631 0.00000 0.00000 0.00001 0.00002 1.89633 A22 1.91124 0.00000 0.00000 -0.00002 -0.00003 1.91121 A23 1.92441 -0.00001 0.00000 -0.00014 -0.00013 1.92428 A24 1.89518 0.00001 0.00000 0.00004 0.00003 1.89522 A25 1.94944 -0.00001 0.00000 -0.00008 -0.00007 1.94936 A26 1.92314 0.00001 -0.00001 0.00014 0.00013 1.92327 A27 1.95661 0.00000 0.00000 -0.00004 -0.00004 1.95657 A28 1.87736 0.00000 0.00000 -0.00003 -0.00003 1.87734 A29 1.88125 0.00000 0.00000 0.00000 0.00000 1.88125 A30 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A31 1.92752 -0.00001 -0.00001 -0.00011 -0.00011 1.92740 A32 1.94908 0.00001 0.00000 0.00011 0.00012 1.94920 A33 1.95540 0.00000 0.00001 -0.00005 -0.00005 1.95535 A34 1.87452 0.00000 0.00000 0.00003 0.00003 1.87455 A35 1.87666 0.00000 0.00000 0.00000 -0.00001 1.87666 A36 1.87706 0.00000 0.00000 0.00002 0.00002 1.87708 A37 2.10227 -0.00001 0.00000 -0.00003 -0.00003 2.10224 A38 2.13452 0.00001 0.00000 0.00003 0.00003 2.13456 A39 2.04639 0.00000 0.00000 0.00000 0.00000 2.04638 A40 2.12253 0.00000 0.00000 0.00001 0.00001 2.12254 A41 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A42 2.06889 0.00000 0.00000 -0.00001 -0.00001 2.06888 A43 2.09365 0.00000 0.00000 -0.00001 -0.00001 2.09364 A44 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A45 2.09565 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08764 0.00000 0.00000 0.00000 0.00000 2.08764 A47 2.09740 0.00000 0.00000 0.00000 0.00000 2.09741 A48 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09510 0.00000 0.00000 0.00001 0.00001 2.09510 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09248 0.00000 0.00000 -0.00001 -0.00001 2.09247 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A54 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 A55 1.94159 0.00000 0.00000 0.00003 0.00003 1.94162 A56 1.94581 0.00000 0.00000 -0.00001 -0.00001 1.94580 A57 1.94716 0.00000 0.00000 -0.00002 -0.00002 1.94714 A58 1.85812 0.00000 0.00000 -0.00001 -0.00001 1.85812 A59 1.88333 0.00000 0.00000 0.00001 0.00001 1.88334 A60 1.88403 0.00000 0.00000 -0.00001 -0.00001 1.88402 D1 -3.09286 -0.00072 0.00001 -0.00001 0.00001 -3.09285 D2 -0.03738 0.00073 -0.00001 0.00012 0.00011 -0.03727 D3 0.06312 -0.00073 0.00002 -0.00013 -0.00011 0.06301 D4 3.11860 0.00072 0.00000 0.00000 0.00000 3.11860 D5 2.11780 0.00000 0.00000 -0.00007 -0.00006 2.11774 D6 -2.09416 0.00000 0.00000 -0.00006 -0.00006 -2.09421 D7 0.01373 0.00000 0.00001 -0.00009 -0.00008 0.01365 D8 -1.03764 0.00000 0.00000 0.00005 0.00005 -1.03759 D9 1.03359 0.00000 0.00000 0.00006 0.00005 1.03364 D10 3.14147 0.00000 0.00000 0.00003 0.00003 3.14150 D11 1.48353 0.00285 0.00000 0.00000 0.00000 1.48353 D12 -0.54891 0.00147 0.00001 -0.00009 -0.00008 -0.54899 D13 -2.77039 0.00148 0.00001 -0.00009 -0.00008 -2.77047 D14 -1.57200 0.00140 0.00002 -0.00012 -0.00010 -1.57210 D15 2.67874 0.00002 0.00003 -0.00021 -0.00018 2.67856 D16 0.45727 0.00003 0.00003 -0.00021 -0.00018 0.45709 D17 1.06021 0.00032 0.00000 0.00011 0.00011 1.06031 D18 -3.13666 0.00033 -0.00001 0.00013 0.00012 -3.13654 D19 -1.03373 0.00032 0.00000 0.00009 0.00009 -1.03364 D20 -0.98839 -0.00047 0.00001 -0.00006 -0.00005 -0.98844 D21 1.09793 -0.00047 0.00000 -0.00003 -0.00003 1.09789 D22 -3.08232 -0.00047 0.00000 -0.00007 -0.00007 -3.08239 D23 -2.99638 0.00015 0.00000 0.00014 0.00014 -2.99623 D24 -0.91007 0.00015 0.00000 0.00017 0.00016 -0.90990 D25 1.19287 0.00015 0.00000 0.00013 0.00013 1.19300 D26 1.13223 0.00032 -0.00003 0.00019 0.00016 1.13239 D27 -0.97240 0.00032 -0.00002 0.00015 0.00013 -0.97227 D28 -3.04327 0.00031 -0.00002 0.00008 0.00005 -3.04322 D29 -3.10888 -0.00045 -0.00003 0.00022 0.00020 -3.10868 D30 1.06968 -0.00045 -0.00002 0.00019 0.00016 1.06984 D31 -1.00119 -0.00046 -0.00002 0.00011 0.00009 -1.00110 D32 -1.10469 0.00014 -0.00003 0.00007 0.00004 -1.10465 D33 3.07386 0.00014 -0.00003 0.00003 0.00001 3.07387 D34 1.00300 0.00013 -0.00003 -0.00004 -0.00007 1.00293 D35 -3.11585 0.00000 -0.00002 0.00011 0.00009 -3.11576 D36 -1.03029 0.00000 -0.00002 0.00012 0.00009 -1.03019 D37 1.05384 0.00000 -0.00003 0.00019 0.00017 1.05400 D38 -1.00760 0.00000 -0.00002 0.00018 0.00016 -1.00744 D39 1.07796 0.00000 -0.00002 0.00018 0.00017 1.07813 D40 -3.12110 0.00000 -0.00002 0.00026 0.00024 -3.12086 D41 1.07665 0.00000 -0.00002 0.00013 0.00011 1.07676 D42 -3.12097 0.00000 -0.00002 0.00014 0.00011 -3.12086 D43 -1.03685 0.00000 -0.00003 0.00021 0.00019 -1.03666 D44 -3.10682 0.00000 -0.00002 0.00031 0.00029 -3.10653 D45 -1.02215 0.00000 -0.00002 0.00035 0.00033 -1.02182 D46 1.08484 0.00000 -0.00001 0.00042 0.00041 1.08525 D47 1.06690 -0.00001 -0.00001 0.00022 0.00020 1.06711 D48 -3.13161 -0.00001 -0.00001 0.00026 0.00024 -3.13137 D49 -1.02462 0.00000 -0.00001 0.00033 0.00032 -1.02430 D50 -1.03526 0.00000 -0.00001 0.00037 0.00036 -1.03490 D51 1.04941 0.00000 -0.00001 0.00041 0.00040 1.04981 D52 -3.12678 0.00001 -0.00001 0.00048 0.00047 -3.12631 D53 1.09410 0.00000 0.00003 0.00024 0.00027 1.09437 D54 -2.04623 0.00000 0.00003 0.00028 0.00032 -2.04591 D55 -3.08459 0.00000 0.00003 0.00025 0.00028 -3.08430 D56 0.05827 0.00000 0.00003 0.00030 0.00033 0.05860 D57 -0.99061 0.00000 0.00003 0.00017 0.00019 -0.99042 D58 2.15224 0.00000 0.00003 0.00021 0.00024 2.15248 D59 -3.13982 0.00000 0.00000 0.00009 0.00009 -3.13973 D60 0.00312 0.00000 0.00000 0.00004 0.00004 0.00316 D61 0.00057 0.00000 0.00000 0.00005 0.00005 0.00062 D62 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13968 D63 3.14106 0.00000 0.00000 -0.00004 -0.00004 3.14102 D64 -0.00163 0.00000 0.00000 -0.00006 -0.00006 -0.00170 D65 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D66 3.14119 0.00000 0.00000 -0.00002 -0.00002 3.14117 D67 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00117 D68 3.14145 0.00000 0.00000 -0.00006 -0.00006 3.14139 D69 3.13910 0.00000 0.00000 0.00005 0.00005 3.13915 D70 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00148 D71 0.00049 0.00000 0.00000 -0.00009 -0.00009 0.00040 D72 -3.14078 0.00000 0.00000 -0.00003 -0.00003 -3.14082 D73 3.14106 0.00000 0.00000 -0.00004 -0.00004 3.14102 D74 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00020 D75 0.00074 0.00000 0.00000 0.00014 0.00014 0.00089 D76 -3.14099 0.00000 0.00000 0.00002 0.00002 -3.14096 D77 -3.14117 0.00000 0.00000 0.00009 0.00009 -3.14108 D78 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00025 D79 -0.00135 0.00000 0.00000 -0.00010 -0.00010 -0.00146 D80 3.14132 0.00000 0.00000 -0.00008 -0.00008 3.14124 D81 3.14038 0.00000 0.00000 0.00002 0.00002 3.14039 D82 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.920785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3375 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5032 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5204 -DE/DX = 0.0 ! ! R5 R(2,34) 1.093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1043 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5455 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9178 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0966 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0961 -DE/DX = 0.0 ! ! R12 R(9,10) 1.893 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8967 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8952 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6694 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.7384 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.5876 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.8309 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.5328 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.4664 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4015 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.2147 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 112.1132 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 105.8274 -DE/DX = 0.001 ! ! A11 A(4,3,9) 106.1813 -DE/DX = -0.001 ! ! A12 A(5,3,9) 111.5523 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.7702 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.0336 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.286 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.1097 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.3182 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1177 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9647 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.8497 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6508 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5058 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2608 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.5859 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6945 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1878 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1054 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.565 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7877 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2874 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4385 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.6742 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.0361 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4019 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5248 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5476 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4514 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2993 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2493 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6118 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8496 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5386 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9572 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9706 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0722 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6131 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1724 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2145 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0401 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0696 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8903 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5285 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.793 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6785 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.2448 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4867 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5639 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4626 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9069 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9468 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.2078 -DE/DX = -0.0007 ! ! D2 D(29,1,2,34) -2.1415 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) 3.6163 -DE/DX = -0.0007 ! ! D4 D(33,1,2,34) 178.6827 -DE/DX = 0.0007 ! ! D5 D(2,1,29,30) 121.3412 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.9864 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.7865 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4522 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2201 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9931 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 85.0001 -DE/DX = 0.0029 ! ! D12 D(1,2,3,5) -31.4504 -DE/DX = 0.0015 ! ! D13 D(1,2,3,9) -158.7314 -DE/DX = 0.0015 ! ! D14 D(34,2,3,4) -90.0691 -DE/DX = 0.0014 ! ! D15 D(34,2,3,5) 153.4804 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 26.1994 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.7455 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) -179.7176 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -59.2282 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -56.6304 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 62.9065 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -176.6041 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -171.6799 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -52.143 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 68.3464 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 64.8718 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -55.7145 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -174.3664 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) -178.1255 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 61.2882 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -57.3637 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -63.2943 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 176.1194 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 57.4675 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -178.5249 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.031 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.3804 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.7315 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.7625 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.8261 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.6876 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.8185 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.407 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.0077 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.5649 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.1567 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.1291 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.4282 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -58.7065 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.3158 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.127 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.1514 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.6872 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.2403 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.7338 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.3386 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.7579 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 123.3145 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8985 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1788 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0326 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8901 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9692 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0935 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0395 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9768 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0666 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9918 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8571 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0845 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.028 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9536 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9696 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0121 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0426 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9653 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9758 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0163 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0775 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9845 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9304 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833697 RMS(Int)= 0.00512559 Iteration 2 RMS(Cart)= 0.00012901 RMS(Int)= 0.00512541 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00512541 Iteration 1 RMS(Cart)= 0.00511702 RMS(Int)= 0.00311221 Iteration 2 RMS(Cart)= 0.00312778 RMS(Int)= 0.00346358 Iteration 3 RMS(Cart)= 0.00190709 RMS(Int)= 0.00395650 Iteration 4 RMS(Cart)= 0.00116104 RMS(Int)= 0.00432511 Iteration 5 RMS(Cart)= 0.00070620 RMS(Int)= 0.00456806 Iteration 6 RMS(Cart)= 0.00042931 RMS(Int)= 0.00472150 Iteration 7 RMS(Cart)= 0.00026089 RMS(Int)= 0.00481663 Iteration 8 RMS(Cart)= 0.00015851 RMS(Int)= 0.00487509 Iteration 9 RMS(Cart)= 0.00009630 RMS(Int)= 0.00491084 Iteration 10 RMS(Cart)= 0.00005850 RMS(Int)= 0.00493263 Iteration 11 RMS(Cart)= 0.00003553 RMS(Int)= 0.00494590 Iteration 12 RMS(Cart)= 0.00002158 RMS(Int)= 0.00495397 Iteration 13 RMS(Cart)= 0.00001311 RMS(Int)= 0.00495888 Iteration 14 RMS(Cart)= 0.00000796 RMS(Int)= 0.00496186 Iteration 15 RMS(Cart)= 0.00000484 RMS(Int)= 0.00496367 Iteration 16 RMS(Cart)= 0.00000294 RMS(Int)= 0.00496478 Iteration 17 RMS(Cart)= 0.00000178 RMS(Int)= 0.00496544 Iteration 18 RMS(Cart)= 0.00000108 RMS(Int)= 0.00496585 Iteration 19 RMS(Cart)= 0.00000066 RMS(Int)= 0.00496610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287180 -0.566890 0.273267 2 6 0 0.230780 0.426221 1.004375 3 6 0 1.317504 0.310072 2.061367 4 1 0 2.288455 0.444882 1.552727 5 6 0 1.351188 -1.061821 2.772281 6 1 0 1.551279 -1.879381 2.069428 7 1 0 2.138632 -1.091110 3.533278 8 1 0 0.395246 -1.279592 3.262463 9 14 0 1.232328 1.754691 3.319931 10 6 0 -0.375950 1.652794 4.313162 11 1 0 -0.466010 2.482028 5.024687 12 1 0 -1.240206 1.699124 3.639931 13 1 0 -0.453083 0.716875 4.878242 14 6 0 1.306177 3.413255 2.402708 15 1 0 1.294088 4.245939 3.115916 16 1 0 2.221483 3.505776 1.805985 17 1 0 0.454850 3.546698 1.724990 18 6 0 2.727536 1.638041 4.478648 19 6 0 4.035618 1.760367 3.970610 20 6 0 5.153466 1.676207 4.801033 21 6 0 4.989517 1.467216 6.172138 22 6 0 3.704844 1.343422 6.701840 23 6 0 2.591271 1.427464 5.862604 24 1 0 1.600042 1.327527 6.299027 25 1 0 3.568586 1.181156 7.768309 26 1 0 5.858089 1.401792 6.822557 27 1 0 6.151272 1.774279 4.380322 28 1 0 4.190086 1.926032 2.905481 29 6 0 -1.340618 -0.390369 -0.784363 30 1 0 -0.988410 -0.750089 -1.761146 31 1 0 -2.247302 -0.965092 -0.549290 32 1 0 -1.626987 0.661391 -0.895878 33 1 0 0.046808 -1.591453 0.438891 34 1 0 -0.139525 1.433177 0.795890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337562 0.000000 3 C 2.557611 1.520425 0.000000 4 H 3.048704 2.129569 1.104370 0.000000 5 C 3.028907 2.568088 1.545518 2.153123 0.000000 6 H 2.885959 2.862491 2.201913 2.492511 1.096560 7 H 4.097200 3.512484 2.191822 2.510837 1.095465 8 H 3.147847 2.834750 2.195501 3.079163 1.096142 9 Si 4.120777 2.851268 1.917854 2.440084 2.871722 10 C 4.610383 3.580597 3.121101 4.022202 3.567416 11 H 5.648352 4.568891 4.084064 4.877657 4.575413 12 H 4.168634 3.275704 3.311074 4.287305 3.884708 13 H 4.783447 3.944489 3.351903 4.318455 3.294574 14 C 4.786947 3.469033 3.121920 3.240150 4.490536 15 H 5.808992 4.492157 4.074760 4.228517 5.319179 16 H 5.022871 3.753550 3.330904 3.072083 4.749114 17 H 4.424897 3.210431 3.366462 3.607359 4.810269 18 C 5.624542 4.446670 3.097570 3.190209 3.477827 19 C 6.145979 5.005526 3.624460 3.260252 4.075157 20 C 7.425145 6.341128 4.907819 4.502881 5.105874 21 C 8.171768 7.101761 5.632148 5.447922 5.585024 22 C 7.804620 6.735836 5.319887 5.415431 5.173618 23 C 6.595727 5.493341 4.161785 4.430824 4.157456 24 H 6.592436 5.542614 4.367242 4.876508 4.267183 25 H 8.608034 7.580348 6.196398 6.388606 5.908307 26 H 9.194196 8.152888 6.669160 6.436542 6.541122 27 H 7.987655 6.947409 5.557586 4.968294 5.802591 28 H 5.761000 4.641092 3.402290 2.764046 4.123633 29 C 1.503155 2.517081 3.956566 4.396568 4.510697 30 H 2.159658 3.243183 4.588332 4.811190 5.111052 31 H 2.162693 3.238906 4.598849 5.194188 4.898093 32 H 2.161170 2.667876 4.187929 4.623118 5.029351 33 H 1.090279 2.103479 2.804085 3.226805 2.725184 34 H 2.072488 1.092956 2.232875 2.728482 3.514735 6 7 8 9 10 6 H 0.000000 7 H 1.763296 0.000000 8 H 1.766208 1.774334 0.000000 9 Si 3.856419 2.994242 3.148155 0.000000 10 C 4.607040 3.802677 3.208988 1.893000 0.000000 11 H 5.641356 4.666452 4.242285 2.513874 1.096361 12 H 4.802559 4.383301 3.419055 2.493774 1.096506 13 H 4.318269 3.434344 2.704863 2.519127 1.095997 14 C 5.308780 4.718101 4.857138 1.896731 3.094933 15 H 6.219392 5.419552 5.600080 2.500351 3.308599 16 H 5.433093 4.911392 5.325056 2.517292 4.057849 17 H 5.546452 5.254930 5.065615 2.521824 3.312965 18 C 4.422690 2.947677 3.928265 1.895226 3.107930 19 C 4.799396 3.452642 4.795324 2.877821 4.426155 20 C 5.751488 4.284211 5.809010 4.192272 5.550946 21 C 6.312956 4.651468 6.092494 4.725906 5.681414 22 C 6.040161 4.291824 5.446371 4.209488 4.738604 23 C 5.138579 3.460326 4.348726 2.901549 3.354988 24 H 5.308121 3.713388 4.179632 3.031945 2.820284 25 H 6.775962 5.014324 6.035562 5.057184 5.264964 26 H 7.204647 5.555922 7.050301 5.812967 6.724828 27 H 6.312638 5.002920 6.611170 5.031980 6.528698 28 H 4.705684 3.702126 4.980389 2.991565 4.785908 29 C 4.327165 5.589119 4.492298 5.297789 5.575829 30 H 4.732718 6.158378 5.237512 6.084648 6.560959 31 H 4.703491 5.993301 4.648810 5.871619 5.830842 32 H 5.034872 6.071949 5.014842 5.209993 5.448126 33 H 2.237183 3.768462 2.862032 4.571928 5.070882 34 H 3.931127 4.365240 3.705278 2.890698 3.532044 11 12 13 14 15 11 H 0.000000 12 H 1.769143 0.000000 13 H 1.771265 1.765727 0.000000 14 C 3.298879 3.309536 4.061247 0.000000 15 H 3.138906 3.630909 4.314243 1.096437 0.000000 16 H 4.316332 4.314005 4.936601 1.096551 1.767434 17 H 3.587409 3.154955 4.333040 1.096297 1.768597 18 C 3.348015 4.055879 3.335350 3.079151 3.273063 19 C 4.679372 5.286532 4.696925 3.555306 3.797968 20 C 5.681362 6.498286 5.688556 4.854989 4.933349 21 C 5.666503 6.728692 5.644384 5.618065 5.542381 22 C 4.637379 5.827120 4.583277 5.340444 5.205305 23 C 3.340835 4.437825 3.277499 4.191146 4.143764 24 H 2.688007 3.908438 2.570379 4.429211 4.329310 25 H 5.049524 6.358952 4.974119 6.236219 6.017557 26 H 6.662842 7.784812 6.639304 6.655895 6.531344 27 H 6.686145 7.428847 6.706976 5.483807 5.594646 28 H 5.145813 5.484430 5.187761 3.283526 3.716592 29 C 6.539164 4.893919 5.837705 5.624100 6.606755 30 H 7.534389 5.935796 6.820559 6.319513 7.345463 31 H 6.791528 5.065753 5.958719 6.364859 7.289034 32 H 6.302037 4.669052 5.892503 5.201623 6.121777 33 H 6.155141 4.767700 5.028529 5.521747 6.541966 34 H 4.369143 3.061176 4.156562 2.931319 3.917831 16 17 18 19 20 16 H 0.000000 17 H 1.768963 0.000000 18 C 3.299644 4.048544 0.000000 19 C 3.320111 4.588648 1.408597 0.000000 20 C 4.573199 5.919271 2.447554 1.395087 0.000000 21 C 5.557069 6.683156 2.830838 2.417143 1.396598 22 C 5.553875 6.339237 2.446327 2.782602 2.412949 23 C 4.572994 5.116180 1.406500 2.403456 2.784537 24 H 5.031737 5.211333 2.163663 3.397191 3.872000 25 H 6.539713 7.198114 3.426073 3.869899 3.400243 26 H 6.543518 7.731804 3.917918 3.403465 2.158323 27 H 5.006848 6.530044 3.427856 2.155005 1.087305 28 H 2.753158 4.239352 2.167221 1.088947 2.140941 29 C 5.880342 5.002105 6.954396 7.492620 8.811385 30 H 6.414065 5.718262 7.645028 8.024729 9.309766 31 H 6.745815 5.729765 7.536941 8.205651 9.506512 32 H 5.495572 4.419048 6.985789 7.546890 8.913988 33 H 5.707881 5.312357 5.825425 6.294311 7.468858 34 H 3.300048 2.384004 4.671693 5.255257 6.641986 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418465 1.396934 0.000000 24 H 3.394724 2.143059 1.087653 0.000000 25 H 2.156070 1.087314 2.155812 2.460768 0.000000 26 H 1.087080 2.157416 3.405035 4.290753 2.486957 27 H 2.157444 3.400014 3.871827 4.959305 4.301223 28 H 3.394208 3.871336 3.398434 4.310764 4.958649 29 C 9.587186 9.192712 7.933879 7.859584 9.985899 30 H 10.177870 9.901089 8.699277 8.716820 10.738083 31 H 10.171787 9.661064 8.381437 8.182762 10.373687 32 H 9.715159 9.306928 8.003602 7.913539 10.115941 33 H 8.164309 7.824273 6.708563 6.728609 8.591312 34 H 7.430496 7.047516 5.755769 5.772501 7.901154 26 27 28 29 30 26 H 0.000000 27 H 2.487813 0.000000 28 H 4.289586 2.458543 0.000000 29 C 10.625369 9.353507 7.040551 0.000000 30 H 11.188614 9.750134 7.466984 1.098888 0.000000 31 H 11.209086 10.116385 7.857098 1.098927 1.760577 32 H 10.777235 9.464571 7.063142 1.095738 1.774470 33 H 9.136832 8.007965 5.968544 2.205426 2.572884 34 H 8.502533 7.248353 4.841364 2.695393 3.467807 31 32 33 34 31 H 0.000000 32 H 1.774925 0.000000 33 H 2.575222 3.107813 0.000000 34 H 3.464668 2.381234 3.051320 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2264295 0.2921859 0.2827958 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.8537231101 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006256 -0.003015 -0.003867 Rot= 1.000000 -0.000038 0.000223 -0.000228 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938690139 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002124183 -0.000540941 0.002274847 2 6 0.002206405 0.000155410 -0.001420266 3 6 -0.002019607 -0.000952465 0.000999637 4 1 0.000229779 0.000316730 0.000313168 5 6 0.001263702 0.000616257 -0.001884232 6 1 0.000008619 -0.000183895 -0.000067255 7 1 -0.000010342 0.000047742 -0.000062490 8 1 -0.000000728 0.000363173 -0.000193056 9 14 -0.000937447 -0.000157233 0.000988170 10 6 0.000032920 0.000272952 0.000180864 11 1 -0.000095883 -0.000021852 0.000059806 12 1 0.000030885 -0.000016770 -0.000015018 13 1 0.000019090 -0.000013398 -0.000002401 14 6 0.000057621 -0.000059640 -0.000098682 15 1 0.000018901 -0.000055933 0.000027875 16 1 0.000007591 0.000062365 -0.000021269 17 1 0.000036695 0.000057610 0.000061945 18 6 0.000019854 0.000035312 -0.000019481 19 6 -0.000000075 -0.000011821 0.000038432 20 6 0.000012972 0.000001312 -0.000010074 21 6 0.000000806 0.000006619 -0.000007814 22 6 -0.000003997 -0.000007062 -0.000007801 23 6 -0.000003655 -0.000016872 0.000014355 24 1 0.000003306 0.000002535 0.000002393 25 1 -0.000001790 -0.000002614 -0.000000886 26 1 -0.000002318 0.000004713 -0.000001358 27 1 -0.000002803 0.000007104 0.000003416 28 1 0.000024337 0.000021969 -0.000006181 29 6 0.000076818 -0.000004245 -0.000107354 30 1 -0.000048085 0.000034216 0.000003746 31 1 0.000036737 0.000015841 0.000014433 32 1 -0.000004677 -0.000023026 -0.000009354 33 1 0.000212701 0.000084581 -0.000062855 34 1 0.000955851 -0.000038673 -0.000985260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274847 RMS 0.000567722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009141 RMS 0.000330498 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 19 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00088 0.00097 0.00154 0.00232 0.00255 Eigenvalues --- 0.00306 0.00942 0.01278 0.01926 0.02004 Eigenvalues --- 0.02087 0.02135 0.02145 0.02307 0.02420 Eigenvalues --- 0.02455 0.02537 0.02630 0.02940 0.03093 Eigenvalues --- 0.03310 0.03715 0.04331 0.04707 0.05270 Eigenvalues --- 0.05310 0.05355 0.05426 0.05549 0.05611 Eigenvalues --- 0.07107 0.07155 0.08483 0.09605 0.11983 Eigenvalues --- 0.12530 0.13357 0.13589 0.14086 0.14483 Eigenvalues --- 0.14990 0.15282 0.15774 0.15899 0.15949 Eigenvalues --- 0.15972 0.16005 0.16007 0.16025 0.16083 Eigenvalues --- 0.16199 0.16406 0.16613 0.16851 0.17206 Eigenvalues --- 0.17595 0.18453 0.19358 0.19620 0.19871 Eigenvalues --- 0.20133 0.21340 0.21997 0.22021 0.23472 Eigenvalues --- 0.27821 0.31330 0.32969 0.33737 0.33815 Eigenvalues --- 0.33861 0.33966 0.34007 0.34027 0.34070 Eigenvalues --- 0.34097 0.34118 0.34176 0.34390 0.34458 Eigenvalues --- 0.34560 0.34805 0.34948 0.35115 0.35127 Eigenvalues --- 0.35128 0.35155 0.35662 0.41245 0.41392 Eigenvalues --- 0.43908 0.45571 0.45973 0.46357 0.59329 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.63970541D-04 EMin= 8.84016416D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02698916 RMS(Int)= 0.00069935 Iteration 2 RMS(Cart)= 0.00087462 RMS(Int)= 0.00007516 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00007516 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000410 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000448 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52763 -0.00012 0.00000 0.00003 0.00003 2.52765 R2 2.84055 0.00003 0.00000 0.00072 0.00072 2.84127 R3 2.06033 -0.00002 0.00000 -0.00043 -0.00043 2.05990 R4 2.87319 -0.00075 0.00000 -0.00418 -0.00418 2.86901 R5 2.06539 -0.00017 0.00000 0.00011 0.00011 2.06550 R6 2.08696 0.00009 0.00000 0.00045 0.00045 2.08740 R7 2.92061 -0.00173 0.00000 -0.00164 -0.00164 2.91897 R8 3.62422 0.00088 0.00000 0.00136 0.00136 3.62558 R9 2.07220 0.00018 0.00000 0.00032 0.00032 2.07252 R10 2.07013 -0.00005 0.00000 -0.00037 -0.00037 2.06976 R11 2.07141 -0.00015 0.00000 0.00003 0.00003 2.07144 R12 3.57725 0.00011 0.00000 -0.00048 -0.00048 3.57678 R13 3.58430 0.00003 0.00000 -0.00037 -0.00037 3.58393 R14 3.58146 0.00004 0.00000 -0.00005 -0.00005 3.58140 R15 2.07182 0.00003 0.00000 -0.00010 -0.00010 2.07173 R16 2.07210 -0.00002 0.00000 -0.00003 -0.00003 2.07207 R17 2.07113 0.00000 0.00000 0.00001 0.00001 2.07114 R18 2.07197 -0.00003 0.00000 -0.00006 -0.00006 2.07191 R19 2.07218 0.00003 0.00000 0.00019 0.00019 2.07237 R20 2.07170 -0.00006 0.00000 0.00001 0.00001 2.07171 R21 2.66186 0.00003 0.00000 -0.00007 -0.00007 2.66180 R22 2.65790 0.00001 0.00000 0.00009 0.00009 2.65799 R23 2.63633 0.00000 0.00000 -0.00004 -0.00004 2.63630 R24 2.05781 0.00001 0.00000 0.00001 0.00001 2.05783 R25 2.63919 -0.00001 0.00000 0.00005 0.00005 2.63924 R26 2.05471 0.00000 0.00000 -0.00001 -0.00001 2.05470 R27 2.63635 0.00000 0.00000 -0.00007 -0.00007 2.63628 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63982 -0.00001 0.00000 0.00000 0.00000 2.63982 R30 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05535 R32 2.07660 -0.00003 0.00000 -0.00005 -0.00005 2.07654 R33 2.07667 -0.00003 0.00000 -0.00011 -0.00011 2.07656 R34 2.07064 -0.00002 0.00000 -0.00013 -0.00013 2.07052 A1 2.17582 0.00006 0.00000 -0.00012 -0.00013 2.17570 A2 2.08986 -0.00015 0.00000 0.00082 0.00082 2.09068 A3 2.01742 0.00009 0.00000 -0.00074 -0.00074 2.01668 A4 2.21436 -0.00041 0.00000 0.00316 0.00277 2.21713 A5 2.03598 0.00014 0.00000 0.00026 -0.00013 2.03585 A6 2.03215 0.00029 0.00000 -0.00521 -0.00559 2.02655 A7 1.87433 0.00023 0.00000 -0.00303 -0.00364 1.87068 A8 1.98577 -0.00050 0.00000 -0.00856 -0.00867 1.97710 A9 1.94650 0.00029 0.00000 0.00973 0.00968 1.95618 A10 1.87659 -0.00052 0.00000 -0.03065 -0.03078 1.84581 A11 1.82280 0.00015 0.00000 0.03374 0.03376 1.85655 A12 1.94737 0.00036 0.00000 0.00049 0.00060 1.94797 A13 1.95083 0.00023 0.00000 -0.00139 -0.00139 1.94944 A14 1.93793 0.00000 0.00000 -0.00048 -0.00048 1.93745 A15 1.94233 -0.00058 0.00000 0.00070 0.00070 1.94303 A16 1.86938 -0.00002 0.00000 0.00012 0.00012 1.86950 A17 1.87302 0.00016 0.00000 0.00078 0.00078 1.87380 A18 1.88696 0.00024 0.00000 0.00033 0.00033 1.88729 A19 1.91931 0.00027 0.00000 -0.00110 -0.00110 1.91821 A20 1.91728 -0.00007 0.00000 0.00109 0.00109 1.91837 A21 1.89633 -0.00011 0.00000 -0.00080 -0.00080 1.89553 A22 1.91121 -0.00005 0.00000 -0.00008 -0.00008 1.91113 A23 1.92428 -0.00006 0.00000 0.00196 0.00196 1.92625 A24 1.89522 0.00002 0.00000 -0.00106 -0.00106 1.89415 A25 1.94936 0.00017 0.00000 0.00110 0.00109 1.95046 A26 1.92327 -0.00007 0.00000 -0.00273 -0.00273 1.92054 A27 1.95657 -0.00005 0.00000 0.00080 0.00080 1.95737 A28 1.87734 -0.00003 0.00000 0.00076 0.00076 1.87810 A29 1.88125 -0.00005 0.00000 0.00013 0.00013 1.88138 A30 1.87252 0.00003 0.00000 -0.00003 -0.00003 1.87249 A31 1.92740 -0.00011 0.00000 -0.00003 -0.00003 1.92738 A32 1.94920 0.00009 0.00000 -0.00027 -0.00027 1.94893 A33 1.95535 0.00008 0.00000 0.00084 0.00084 1.95619 A34 1.87455 -0.00001 0.00000 -0.00054 -0.00054 1.87401 A35 1.87666 0.00000 0.00000 -0.00040 -0.00040 1.87626 A36 1.87708 -0.00005 0.00000 0.00034 0.00034 1.87742 A37 2.10225 0.00004 0.00000 0.00049 0.00049 2.10273 A38 2.13456 -0.00002 0.00000 -0.00054 -0.00054 2.13401 A39 2.04638 -0.00002 0.00000 0.00006 0.00006 2.04644 A40 2.12254 0.00001 0.00000 -0.00011 -0.00011 2.12243 A41 2.09177 0.00002 0.00000 0.00006 0.00006 2.09183 A42 2.06888 -0.00003 0.00000 0.00004 0.00004 2.06892 A43 2.09364 -0.00001 0.00000 0.00007 0.00007 2.09372 A44 2.09389 0.00001 0.00000 -0.00004 -0.00004 2.09384 A45 2.09566 0.00000 0.00000 -0.00003 -0.00003 2.09562 A46 2.08764 0.00000 0.00000 0.00003 0.00003 2.08767 A47 2.09741 0.00000 0.00000 -0.00005 -0.00005 2.09736 A48 2.09814 0.00000 0.00000 0.00002 0.00002 2.09816 A49 2.09510 0.00001 0.00000 -0.00008 -0.00008 2.09503 A50 2.09561 0.00000 0.00000 0.00003 0.00003 2.09564 A51 2.09247 -0.00001 0.00000 0.00004 0.00004 2.09252 A52 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A53 2.09078 0.00000 0.00000 0.00001 0.00001 2.09080 A54 2.07133 0.00000 0.00000 -0.00003 -0.00003 2.07130 A55 1.94160 0.00008 0.00000 -0.00041 -0.00041 1.94119 A56 1.94582 -0.00005 0.00000 0.00037 0.00037 1.94619 A57 1.94710 0.00001 0.00000 0.00045 0.00045 1.94755 A58 1.85812 -0.00001 0.00000 -0.00001 -0.00001 1.85811 A59 1.88337 -0.00004 0.00000 -0.00033 -0.00033 1.88304 A60 1.88403 0.00000 0.00000 -0.00011 -0.00011 1.88392 D1 -3.11504 -0.00032 0.00000 0.02679 0.02684 -3.08819 D2 -0.01508 0.00031 0.00000 -0.02725 -0.02730 -0.04238 D3 0.04083 -0.00042 0.00000 0.03041 0.03046 0.07129 D4 3.14079 0.00021 0.00000 -0.02363 -0.02368 3.11710 D5 2.11774 -0.00005 0.00000 0.00259 0.00259 2.12034 D6 -2.09421 -0.00003 0.00000 0.00256 0.00256 -2.09165 D7 0.01365 -0.00006 0.00000 0.00299 0.00299 0.01664 D8 -1.03759 0.00005 0.00000 -0.00087 -0.00087 -1.03846 D9 1.03364 0.00006 0.00000 -0.00091 -0.00091 1.03274 D10 3.14150 0.00003 0.00000 -0.00048 -0.00048 3.14102 D11 1.57079 0.00121 0.00000 0.00000 0.00001 1.57080 D12 -0.50376 0.00201 0.00000 0.04541 0.04540 -0.45836 D13 -2.72526 0.00168 0.00000 0.04355 0.04355 -2.68171 D14 -1.52925 0.00059 0.00000 0.05382 0.05379 -1.47546 D15 2.67939 0.00139 0.00000 0.09923 0.09918 2.77857 D16 0.45789 0.00106 0.00000 0.09737 0.09733 0.55522 D17 1.07034 -0.00029 0.00000 -0.00602 -0.00593 1.06441 D18 -3.12652 -0.00016 0.00000 -0.00712 -0.00702 -3.13354 D19 -1.02361 -0.00024 0.00000 -0.00655 -0.00646 -1.03007 D20 -1.00292 0.00008 0.00000 0.02365 0.02354 -0.97938 D21 1.08341 0.00021 0.00000 0.02255 0.02244 1.10586 D22 -3.09687 0.00013 0.00000 0.02312 0.02301 -3.07386 D23 -2.99180 0.00001 0.00000 0.00064 0.00066 -2.99114 D24 -0.90547 0.00013 0.00000 -0.00045 -0.00044 -0.90591 D25 1.19743 0.00005 0.00000 0.00011 0.00013 1.19756 D26 1.14180 -0.00024 0.00000 -0.00906 -0.00915 1.13265 D27 -0.96286 -0.00030 0.00000 -0.00896 -0.00905 -0.97191 D28 -3.03380 -0.00021 0.00000 -0.00783 -0.00792 -3.04172 D29 -3.12240 0.00026 0.00000 0.01095 0.01105 -3.11135 D30 1.05613 0.00020 0.00000 0.01105 0.01115 1.06728 D31 -1.01481 0.00028 0.00000 0.01218 0.01228 -1.00253 D32 -1.10033 -0.00009 0.00000 -0.00586 -0.00587 -1.10620 D33 3.07819 -0.00015 0.00000 -0.00576 -0.00577 3.07243 D34 1.00725 -0.00007 0.00000 -0.00462 -0.00463 1.00262 D35 -3.11576 -0.00002 0.00000 0.00233 0.00233 -3.11343 D36 -1.03019 0.00001 0.00000 0.00217 0.00217 -1.02802 D37 1.05400 -0.00004 0.00000 0.00081 0.00081 1.05482 D38 -1.00744 0.00003 0.00000 0.00293 0.00293 -1.00451 D39 1.07813 0.00005 0.00000 0.00278 0.00278 1.08091 D40 -3.12086 0.00001 0.00000 0.00142 0.00142 -3.11944 D41 1.07676 -0.00001 0.00000 0.00278 0.00278 1.07954 D42 -3.12086 0.00001 0.00000 0.00263 0.00263 -3.11823 D43 -1.03666 -0.00003 0.00000 0.00127 0.00127 -1.03539 D44 -3.10653 0.00015 0.00000 0.00554 0.00554 -3.10098 D45 -1.02182 0.00012 0.00000 0.00467 0.00467 -1.01714 D46 1.08525 0.00018 0.00000 0.00551 0.00551 1.09076 D47 1.06711 -0.00010 0.00000 0.00626 0.00626 1.07337 D48 -3.13137 -0.00013 0.00000 0.00539 0.00539 -3.12598 D49 -1.02430 -0.00007 0.00000 0.00624 0.00624 -1.01807 D50 -1.03490 -0.00001 0.00000 0.00457 0.00457 -1.03033 D51 1.04981 -0.00004 0.00000 0.00370 0.00370 1.05351 D52 -3.12631 0.00002 0.00000 0.00454 0.00454 -3.12177 D53 1.09437 -0.00012 0.00000 -0.00516 -0.00516 1.08920 D54 -2.04591 -0.00011 0.00000 -0.00610 -0.00610 -2.05202 D55 -3.08430 0.00010 0.00000 -0.00582 -0.00582 -3.09013 D56 0.05860 0.00011 0.00000 -0.00676 -0.00676 0.05184 D57 -0.99042 0.00002 0.00000 -0.00540 -0.00540 -0.99582 D58 2.15248 0.00003 0.00000 -0.00634 -0.00634 2.14615 D59 -3.13973 0.00001 0.00000 -0.00130 -0.00130 -3.14103 D60 0.00316 0.00001 0.00000 -0.00082 -0.00082 0.00234 D61 0.00062 0.00000 0.00000 -0.00041 -0.00041 0.00021 D62 -3.13968 0.00001 0.00000 0.00007 0.00007 -3.13961 D63 3.14102 -0.00001 0.00000 0.00086 0.00086 -3.14131 D64 -0.00170 -0.00001 0.00000 0.00106 0.00106 -0.00064 D65 0.00070 0.00000 0.00000 -0.00005 -0.00005 0.00065 D66 3.14117 0.00000 0.00000 0.00015 0.00015 3.14131 D67 -0.00117 0.00000 0.00000 -0.00003 -0.00003 -0.00120 D68 3.14139 0.00000 0.00000 0.00044 0.00044 -3.14135 D69 3.13915 0.00000 0.00000 -0.00051 -0.00051 3.13864 D70 -0.00148 0.00000 0.00000 -0.00004 -0.00004 -0.00151 D71 0.00040 0.00000 0.00000 0.00094 0.00094 0.00134 D72 -3.14082 0.00000 0.00000 0.00030 0.00030 -3.14052 D73 3.14102 0.00000 0.00000 0.00047 0.00047 3.14149 D74 -0.00020 0.00000 0.00000 -0.00018 -0.00018 -0.00037 D75 0.00089 0.00000 0.00000 -0.00139 -0.00139 -0.00050 D76 -3.14096 0.00000 0.00000 -0.00031 -0.00031 -3.14127 D77 -3.14108 0.00000 0.00000 -0.00075 -0.00075 3.14136 D78 0.00025 0.00000 0.00000 0.00034 0.00034 0.00059 D79 -0.00146 0.00000 0.00000 0.00096 0.00096 -0.00050 D80 3.14124 0.00000 0.00000 0.00076 0.00076 -3.14118 D81 3.14039 0.00000 0.00000 -0.00013 -0.00013 3.14026 D82 -0.00009 0.00000 0.00000 -0.00033 -0.00033 -0.00042 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.137863 0.001800 NO RMS Displacement 0.027092 0.001200 NO Predicted change in Energy=-2.396328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309585 -0.574436 0.299501 2 6 0 0.230815 0.428886 0.999802 3 6 0 1.318332 0.326185 2.054191 4 1 0 2.287555 0.428971 1.534387 5 6 0 1.361739 -1.049955 2.754405 6 1 0 1.564191 -1.860288 2.043639 7 1 0 2.152437 -1.080411 3.511696 8 1 0 0.408994 -1.277042 3.246620 9 14 0 1.230330 1.762313 3.323334 10 6 0 -0.378848 1.649621 4.313456 11 1 0 -0.473726 2.474093 5.029794 12 1 0 -1.240402 1.697277 3.636887 13 1 0 -0.455209 0.709896 4.872299 14 6 0 1.302345 3.428223 2.419784 15 1 0 1.294273 4.254891 3.139968 16 1 0 2.215834 3.524739 1.820728 17 1 0 0.448678 3.569149 1.746529 18 6 0 2.726488 1.639494 4.480139 19 6 0 4.034471 1.761430 3.971852 20 6 0 5.152452 1.674190 4.801745 21 6 0 4.988767 1.462457 6.172487 22 6 0 3.704241 1.337892 6.702262 23 6 0 2.590473 1.425569 5.863655 24 1 0 1.599299 1.325665 6.300194 25 1 0 3.568199 1.173215 7.768393 26 1 0 5.857527 1.394924 6.822435 27 1 0 6.150211 1.772438 4.380972 28 1 0 4.188755 1.929672 2.907092 29 6 0 -1.340752 -0.404450 -0.781433 30 1 0 -0.987112 -0.816317 -1.736837 31 1 0 -2.270908 -0.936567 -0.538180 32 1 0 -1.587547 0.651115 -0.940706 33 1 0 -0.016228 -1.602572 0.511845 34 1 0 -0.082210 1.440360 0.728477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337576 0.000000 3 C 2.557375 1.518215 0.000000 4 H 3.045802 2.125079 1.104607 0.000000 5 C 3.007656 2.558240 1.544651 2.129038 0.000000 6 H 2.864694 2.847422 2.200278 2.454242 1.096730 7 H 4.078695 3.504314 2.190562 2.491233 1.095271 8 H 3.113763 2.826681 2.195249 3.061244 1.096160 9 Si 4.120109 2.859345 1.918575 2.468979 2.872246 10 C 4.589451 3.583599 3.120285 4.040163 3.570433 11 H 5.629932 4.573848 4.084017 4.901537 4.578781 12 H 4.143095 3.275287 3.306348 4.298324 3.885511 13 H 4.751968 3.942820 3.351778 4.329357 3.299068 14 C 4.807826 3.487197 3.123548 3.278731 4.491055 15 H 5.827779 4.511049 4.076054 4.266399 5.319267 16 H 5.049268 3.768093 3.330280 3.109810 4.746478 17 H 4.454003 3.235168 3.371612 3.645160 4.815144 18 C 5.621117 4.450472 3.097242 3.214885 3.474742 19 C 6.149248 5.007649 3.621431 3.281523 4.065656 20 C 7.427002 6.342559 4.905776 4.520379 5.097261 21 C 8.167829 7.103735 5.632368 5.465950 5.581293 22 C 7.795071 6.738622 5.321717 5.435077 5.174427 23 C 6.585603 5.497129 4.164013 4.452811 4.159981 24 H 6.577426 5.547171 4.371091 4.898027 4.274648 25 H 8.595105 7.583270 6.199312 6.407556 5.911939 26 H 9.190229 8.154518 6.669531 6.453000 6.537462 27 H 7.993446 6.948143 5.554512 4.982776 5.791466 28 H 5.771062 4.642780 3.396755 2.784059 4.110172 29 C 1.503536 2.517354 3.955417 4.384316 4.496920 30 H 2.159682 3.243929 4.581733 4.793235 5.073751 31 H 2.163247 3.238591 4.604083 5.190358 4.904090 32 H 2.161776 2.668595 4.185585 4.603461 5.024518 33 H 1.090052 2.103796 2.807132 3.237310 2.689472 34 H 2.072467 1.093014 2.227201 2.699664 3.520091 6 7 8 9 10 6 H 0.000000 7 H 1.763358 0.000000 8 H 1.766867 1.774407 0.000000 9 Si 3.856465 2.994469 3.149310 0.000000 10 C 4.609440 3.808319 3.213127 1.892748 0.000000 11 H 5.644209 4.672885 4.246165 2.514447 1.096310 12 H 4.802130 4.386636 3.423359 2.491397 1.096491 13 H 4.322632 3.443292 2.708801 2.519507 1.096001 14 C 5.308333 4.716218 4.860169 1.896534 3.094484 15 H 6.218537 5.416648 5.603336 2.500131 3.311169 16 H 5.428890 4.906200 5.324936 2.516980 4.057356 17 H 5.550804 5.257092 5.073205 2.522290 3.310363 18 C 4.419948 2.943689 3.924096 1.895197 3.109823 19 C 4.789272 3.439457 4.785641 2.878157 4.427932 20 C 5.742412 4.272253 5.799015 4.192434 5.552865 21 C 6.309972 4.646586 6.086040 4.725827 5.683513 22 C 6.042428 4.293716 5.444079 4.209219 4.740799 23 C 5.142240 3.464611 4.348773 2.901141 3.357109 24 H 5.316934 3.724364 4.185119 3.031253 2.822257 25 H 6.781666 5.020228 6.035790 5.056800 5.267137 26 H 7.201807 5.551214 7.043605 5.812886 6.726977 27 H 6.300111 4.987644 6.599065 5.032289 6.530563 28 H 4.690169 3.684121 4.968389 2.992248 4.787410 29 C 4.305717 5.575863 4.477526 5.306075 5.576949 30 H 4.678785 6.121569 5.195789 6.096861 6.561775 31 H 4.714556 5.999014 4.650001 5.869745 5.814347 32 H 5.014671 6.067087 5.023710 5.230414 5.483082 33 H 2.215973 3.738297 2.786715 4.558600 5.016025 34 H 3.915938 4.369696 3.737191 2.925696 3.603313 11 12 13 14 15 11 H 0.000000 12 H 1.769584 0.000000 13 H 1.771310 1.765699 0.000000 14 C 3.298021 3.308032 4.061173 0.000000 15 H 3.141417 3.634955 4.316091 1.096408 0.000000 16 H 4.316908 4.310872 4.936588 1.096652 1.767141 17 H 3.581872 3.151245 4.331602 1.096302 1.768317 18 C 3.352618 4.055938 3.337834 3.077791 3.269190 19 C 4.685187 5.285888 4.698272 3.556913 3.797113 20 C 5.687330 6.498154 5.690404 4.855275 4.930220 21 C 5.671683 6.729559 5.647452 5.615757 5.535625 22 C 4.641499 5.828823 4.587392 5.336497 5.196803 23 C 3.344255 4.439361 3.281943 4.186901 4.135658 24 H 2.688910 3.910908 2.576636 4.423405 4.319772 25 H 5.052659 6.361339 4.978939 6.231114 6.007478 26 H 6.668053 7.785868 6.642509 6.653370 6.524053 27 H 6.692520 7.428356 6.708351 5.485407 5.593102 28 H 5.151795 5.482915 5.188092 3.288539 3.720067 29 C 6.542790 4.893759 5.830150 5.650056 6.635525 30 H 7.541728 5.937947 6.803891 6.366729 7.396289 31 H 6.772356 5.042842 5.939772 6.369386 7.293183 32 H 6.341192 4.708431 5.922557 5.230363 6.159869 33 H 6.102489 4.706750 4.955177 5.539654 6.552428 34 H 4.441083 3.141061 4.224213 2.954507 3.953679 16 17 18 19 20 16 H 0.000000 17 H 1.769270 0.000000 18 C 3.299604 4.047791 0.000000 19 C 3.323256 4.591059 1.408562 0.000000 20 C 4.575447 5.920363 2.447434 1.395068 0.000000 21 C 5.556975 6.681292 2.830776 2.417201 1.396624 22 C 5.552209 6.335336 2.446383 2.782728 2.412960 23 C 4.570790 5.112039 1.406549 2.403509 2.784457 24 H 5.028086 5.205094 2.163710 3.397225 3.871914 25 H 6.537069 7.192688 3.426150 3.870031 3.400270 26 H 6.543326 7.729665 3.917853 3.403481 2.158312 27 H 5.010461 6.532682 3.427738 2.154960 1.087302 28 H 2.759863 4.245346 2.167235 1.088955 2.140956 29 C 5.904158 5.038069 6.957319 7.495184 8.812169 30 H 6.462191 5.781665 7.646740 8.028089 9.308594 31 H 6.752671 5.737379 7.536152 8.208373 9.509843 32 H 5.508988 4.458964 6.998097 7.548054 8.913473 33 H 5.743222 5.337348 5.812129 6.300502 7.473664 34 H 3.289173 2.418680 4.690780 5.250679 6.636857 21 22 23 24 25 21 C 0.000000 22 C 1.395057 0.000000 23 C 2.418378 1.396935 0.000000 24 H 3.394631 2.143033 1.087646 0.000000 25 H 2.156059 1.087319 2.155843 2.460776 0.000000 26 H 1.087077 2.157391 3.404973 4.290692 2.486969 27 H 2.157445 3.399998 3.871744 4.959216 4.301219 28 H 3.394277 3.871469 3.398514 4.310830 4.958787 29 C 9.586718 9.192029 7.934778 7.860448 9.984305 30 H 10.171596 9.892816 8.694404 8.710424 10.726533 31 H 10.173065 9.659170 8.378318 8.176769 10.370415 32 H 9.721302 9.321461 8.022154 7.939876 10.134235 33 H 8.153972 7.798043 6.678803 6.685019 8.556319 34 H 7.439929 7.073459 5.789086 5.821053 7.934562 26 27 28 29 30 26 H 0.000000 27 H 2.487755 0.000000 28 H 4.289600 2.458526 0.000000 29 C 10.624113 9.354346 7.044771 0.000000 30 H 11.180332 9.750416 7.476372 1.098860 0.000000 31 H 11.210975 10.121858 7.862091 1.098868 1.760503 32 H 10.781871 9.457828 7.057331 1.095670 1.774178 33 H 9.127405 8.024076 5.991314 2.205092 2.572428 34 H 8.509928 7.231464 4.819433 2.695752 3.462544 31 32 33 34 31 H 0.000000 32 H 1.774752 0.000000 33 H 2.574820 3.107742 0.000000 34 H 3.470533 2.382250 3.051347 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247764 0.2922933 0.2826603 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.7850174260 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.005353 0.005374 0.003209 Rot= 1.000000 -0.000418 -0.000352 -0.000342 Ang= -0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938921202 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003143147 -0.000611981 0.002719917 2 6 0.004353453 0.001865374 -0.004339215 3 6 -0.001327462 -0.005355482 0.000678053 4 1 -0.000135993 0.004088633 0.000710020 5 6 0.000175700 0.000099593 -0.000010575 6 1 -0.000029426 0.000003244 0.000034944 7 1 -0.000015551 -0.000035638 0.000069679 8 1 0.000015304 -0.000046202 0.000021267 9 14 0.000069515 -0.000046140 -0.000043107 10 6 0.000021890 -0.000064473 -0.000013430 11 1 0.000001609 0.000020585 -0.000012576 12 1 -0.000046338 0.000005516 0.000058267 13 1 0.000022790 -0.000000461 -0.000000872 14 6 0.000056086 0.000063828 -0.000145051 15 1 -0.000006926 -0.000015097 0.000056547 16 1 -0.000049962 0.000011988 0.000014727 17 1 -0.000007854 -0.000040069 0.000015584 18 6 -0.000104977 -0.000008127 0.000140277 19 6 -0.000010302 0.000021926 -0.000006391 20 6 0.000013505 0.000051095 0.000019214 21 6 0.000033670 -0.000084613 -0.000037701 22 6 -0.000022597 0.000106027 0.000017476 23 6 0.000025592 -0.000053963 -0.000032275 24 1 -0.000015653 -0.000009106 0.000005841 25 1 -0.000001135 -0.000010758 -0.000005789 26 1 -0.000001007 -0.000004120 0.000000618 27 1 0.000000165 0.000005423 0.000002566 28 1 0.000000418 -0.000008254 0.000002679 29 6 0.000167870 0.000033504 0.000044179 30 1 -0.000014792 0.000000479 0.000005145 31 1 0.000010796 -0.000006862 0.000022227 32 1 -0.000000787 0.000025363 0.000016188 33 1 0.000045629 0.000052484 0.000045750 34 1 -0.000080084 -0.000053715 -0.000054181 ------------------------------------------------------------------- Cartesian Forces: Max 0.005355482 RMS 0.001025547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003282715 RMS 0.000397630 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 19 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.31D-04 DEPred=-2.40D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.1467D+00 5.5672D-01 Trust test= 9.64D-01 RLast= 1.86D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00097 0.00154 0.00232 0.00255 Eigenvalues --- 0.00306 0.00984 0.01278 0.01923 0.02004 Eigenvalues --- 0.02087 0.02135 0.02145 0.02310 0.02419 Eigenvalues --- 0.02451 0.02538 0.02630 0.02938 0.03095 Eigenvalues --- 0.03316 0.03775 0.04350 0.04650 0.05273 Eigenvalues --- 0.05318 0.05353 0.05423 0.05549 0.05599 Eigenvalues --- 0.07102 0.07157 0.08494 0.09592 0.11971 Eigenvalues --- 0.12521 0.13333 0.13580 0.14089 0.14493 Eigenvalues --- 0.14989 0.15283 0.15778 0.15897 0.15951 Eigenvalues --- 0.15973 0.16005 0.16007 0.16027 0.16082 Eigenvalues --- 0.16197 0.16400 0.16604 0.16846 0.17191 Eigenvalues --- 0.17594 0.18514 0.19404 0.19623 0.19873 Eigenvalues --- 0.20126 0.21329 0.21996 0.22021 0.23472 Eigenvalues --- 0.27829 0.31434 0.32968 0.33736 0.33815 Eigenvalues --- 0.33862 0.33966 0.34009 0.34027 0.34070 Eigenvalues --- 0.34097 0.34118 0.34176 0.34393 0.34458 Eigenvalues --- 0.34560 0.34808 0.34949 0.35115 0.35127 Eigenvalues --- 0.35128 0.35155 0.35662 0.41246 0.41392 Eigenvalues --- 0.43908 0.45571 0.45972 0.46357 0.59333 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.39477185D-06 EMin= 8.83447834D-04 Quartic linear search produced a step of -0.01368. Iteration 1 RMS(Cart)= 0.00477948 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52765 0.00007 0.00000 0.00017 0.00017 2.52782 R2 2.84127 -0.00017 -0.00001 -0.00050 -0.00051 2.84076 R3 2.05990 -0.00003 0.00001 -0.00009 -0.00009 2.05981 R4 2.86901 0.00020 0.00006 0.00023 0.00029 2.86930 R5 2.06550 -0.00001 0.00000 -0.00002 -0.00003 2.06547 R6 2.08740 -0.00007 -0.00001 -0.00026 -0.00027 2.08714 R7 2.91897 0.00004 0.00002 0.00016 0.00018 2.91915 R8 3.62558 -0.00003 -0.00002 0.00008 0.00006 3.62564 R9 2.07252 -0.00003 0.00000 -0.00007 -0.00007 2.07245 R10 2.06976 0.00004 0.00001 0.00012 0.00012 2.06988 R11 2.07144 0.00001 0.00000 0.00002 0.00002 2.07146 R12 3.57678 0.00001 0.00001 0.00011 0.00012 3.57689 R13 3.58393 0.00005 0.00001 0.00020 0.00020 3.58413 R14 3.58140 0.00000 0.00000 0.00011 0.00011 3.58152 R15 2.07173 0.00001 0.00000 0.00004 0.00004 2.07177 R16 2.07207 0.00000 0.00000 -0.00002 -0.00002 2.07205 R17 2.07114 -0.00001 0.00000 -0.00002 -0.00002 2.07112 R18 2.07191 0.00002 0.00000 0.00008 0.00008 2.07199 R19 2.07237 -0.00004 0.00000 -0.00015 -0.00015 2.07222 R20 2.07171 -0.00001 0.00000 -0.00007 -0.00007 2.07165 R21 2.66180 0.00002 0.00000 -0.00004 -0.00004 2.66175 R22 2.65799 -0.00003 0.00000 0.00005 0.00005 2.65804 R23 2.63630 0.00001 0.00000 0.00006 0.00006 2.63636 R24 2.05783 0.00000 0.00000 -0.00001 -0.00001 2.05782 R25 2.63924 -0.00002 0.00000 -0.00008 -0.00008 2.63915 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63628 0.00003 0.00000 0.00010 0.00010 2.63638 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63982 0.00001 0.00000 -0.00003 -0.00003 2.63980 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05535 0.00002 0.00000 0.00003 0.00003 2.05538 R32 2.07654 -0.00001 0.00000 -0.00004 -0.00004 2.07650 R33 2.07656 0.00000 0.00000 -0.00001 0.00000 2.07656 R34 2.07052 0.00002 0.00000 0.00007 0.00007 2.07059 A1 2.17570 -0.00009 0.00000 -0.00057 -0.00057 2.17513 A2 2.09068 -0.00003 -0.00001 -0.00024 -0.00025 2.09043 A3 2.01668 0.00013 0.00001 0.00082 0.00083 2.01751 A4 2.21713 0.00011 -0.00004 0.00030 0.00026 2.21740 A5 2.03585 -0.00002 0.00000 -0.00088 -0.00087 2.03498 A6 2.02655 0.00004 0.00008 0.00053 0.00062 2.02717 A7 1.87068 0.00004 0.00005 0.00130 0.00136 1.87204 A8 1.97710 0.00056 0.00012 0.00125 0.00137 1.97847 A9 1.95618 -0.00047 -0.00013 -0.00053 -0.00066 1.95552 A10 1.84581 0.00105 0.00042 -0.00138 -0.00095 1.84486 A11 1.85655 -0.00110 -0.00046 0.00025 -0.00021 1.85634 A12 1.94797 -0.00009 -0.00001 -0.00090 -0.00091 1.94707 A13 1.94944 0.00002 0.00002 -0.00002 0.00000 1.94944 A14 1.93745 0.00006 0.00001 0.00044 0.00044 1.93789 A15 1.94303 0.00004 -0.00001 0.00025 0.00024 1.94326 A16 1.86950 -0.00002 0.00000 0.00019 0.00019 1.86969 A17 1.87380 -0.00005 -0.00001 -0.00035 -0.00036 1.87344 A18 1.88729 -0.00007 0.00000 -0.00055 -0.00055 1.88674 A19 1.91821 0.00003 0.00002 -0.00010 -0.00009 1.91812 A20 1.91837 -0.00006 -0.00001 0.00014 0.00013 1.91850 A21 1.89553 0.00004 0.00001 0.00043 0.00044 1.89597 A22 1.91113 0.00003 0.00000 0.00028 0.00028 1.91141 A23 1.92625 -0.00010 -0.00003 -0.00124 -0.00127 1.92498 A24 1.89415 0.00005 0.00001 0.00050 0.00051 1.89467 A25 1.95046 -0.00004 -0.00001 -0.00058 -0.00059 1.94987 A26 1.92054 0.00012 0.00004 0.00123 0.00127 1.92181 A27 1.95737 -0.00004 -0.00001 -0.00041 -0.00042 1.95695 A28 1.87810 -0.00004 -0.00001 -0.00018 -0.00019 1.87791 A29 1.88138 0.00003 0.00000 -0.00007 -0.00008 1.88130 A30 1.87249 -0.00002 0.00000 0.00001 0.00001 1.87250 A31 1.92738 -0.00007 0.00000 -0.00066 -0.00066 1.92672 A32 1.94893 0.00005 0.00000 0.00068 0.00069 1.94962 A33 1.95619 -0.00005 -0.00001 -0.00050 -0.00051 1.95568 A34 1.87401 0.00002 0.00001 0.00023 0.00024 1.87425 A35 1.87626 0.00005 0.00001 0.00021 0.00022 1.87647 A36 1.87742 0.00001 0.00000 0.00006 0.00005 1.87748 A37 2.10273 -0.00005 -0.00001 0.00009 0.00008 2.10282 A38 2.13401 0.00006 0.00001 -0.00003 -0.00002 2.13399 A39 2.04644 0.00000 0.00000 -0.00006 -0.00006 2.04638 A40 2.12243 0.00002 0.00000 0.00010 0.00010 2.12253 A41 2.09183 -0.00001 0.00000 -0.00003 -0.00003 2.09180 A42 2.06892 -0.00001 0.00000 -0.00007 -0.00007 2.06885 A43 2.09372 -0.00001 0.00000 -0.00004 -0.00004 2.09367 A44 2.09384 0.00001 0.00000 0.00000 0.00000 2.09384 A45 2.09562 0.00000 0.00000 0.00004 0.00004 2.09567 A46 2.08767 -0.00001 0.00000 -0.00004 -0.00004 2.08763 A47 2.09736 0.00000 0.00000 0.00005 0.00005 2.09741 A48 2.09816 0.00000 0.00000 -0.00001 -0.00001 2.09815 A49 2.09503 0.00001 0.00000 0.00007 0.00007 2.09510 A50 2.09564 0.00000 0.00000 -0.00004 -0.00004 2.09560 A51 2.09252 -0.00001 0.00000 -0.00003 -0.00003 2.09249 A52 2.12109 -0.00001 0.00000 -0.00003 -0.00003 2.12105 A53 2.09080 0.00000 0.00000 0.00008 0.00008 2.09088 A54 2.07130 0.00000 0.00000 -0.00005 -0.00005 2.07125 A55 1.94119 0.00003 0.00001 0.00028 0.00029 1.94148 A56 1.94619 -0.00004 -0.00001 -0.00031 -0.00032 1.94587 A57 1.94755 -0.00002 -0.00001 -0.00025 -0.00026 1.94730 A58 1.85811 0.00001 0.00000 0.00008 0.00008 1.85820 A59 1.88304 0.00001 0.00000 0.00020 0.00020 1.88324 A60 1.88392 0.00002 0.00000 0.00002 0.00002 1.88394 D1 -3.08819 -0.00082 -0.00037 0.00113 0.00076 -3.08744 D2 -0.04238 0.00086 0.00037 0.00046 0.00083 -0.04154 D3 0.07129 -0.00083 -0.00042 0.00047 0.00005 0.07134 D4 3.11710 0.00085 0.00032 -0.00020 0.00013 3.11723 D5 2.12034 0.00000 -0.00004 0.00007 0.00004 2.12038 D6 -2.09165 0.00000 -0.00004 0.00016 0.00013 -2.09153 D7 0.01664 -0.00002 -0.00004 -0.00020 -0.00025 0.01639 D8 -1.03846 0.00001 0.00001 0.00069 0.00071 -1.03775 D9 1.03274 0.00001 0.00001 0.00078 0.00079 1.03353 D10 3.14102 -0.00001 0.00001 0.00042 0.00042 3.14144 D11 1.57080 0.00328 0.00000 0.00000 0.00000 1.57080 D12 -0.45836 0.00166 -0.00062 0.00016 -0.00046 -0.45882 D13 -2.68171 0.00172 -0.00060 0.00080 0.00020 -2.68150 D14 -1.47546 0.00162 -0.00074 0.00073 0.00000 -1.47547 D15 2.77857 0.00000 -0.00136 0.00089 -0.00046 2.77810 D16 0.55522 0.00005 -0.00133 0.00153 0.00020 0.55542 D17 1.06441 0.00041 0.00008 0.00164 0.00172 1.06613 D18 -3.13354 0.00044 0.00010 0.00216 0.00226 -3.13128 D19 -1.03007 0.00042 0.00009 0.00193 0.00202 -1.02805 D20 -0.97938 -0.00059 -0.00032 0.00025 -0.00007 -0.97945 D21 1.10586 -0.00056 -0.00031 0.00077 0.00047 1.10632 D22 -3.07386 -0.00058 -0.00031 0.00054 0.00023 -3.07363 D23 -2.99114 0.00015 -0.00001 0.00119 0.00118 -2.98996 D24 -0.90591 0.00018 0.00001 0.00171 0.00172 -0.90419 D25 1.19756 0.00017 0.00000 0.00148 0.00148 1.19904 D26 1.13265 0.00043 0.00013 0.00422 0.00434 1.13699 D27 -0.97191 0.00041 0.00012 0.00385 0.00397 -0.96794 D28 -3.04172 0.00036 0.00011 0.00290 0.00301 -3.03871 D29 -3.11135 -0.00044 -0.00015 0.00565 0.00550 -3.10585 D30 1.06728 -0.00046 -0.00015 0.00528 0.00513 1.07240 D31 -1.00253 -0.00051 -0.00017 0.00434 0.00417 -0.99836 D32 -1.10620 0.00013 0.00008 0.00370 0.00378 -1.10241 D33 3.07243 0.00011 0.00008 0.00333 0.00341 3.07584 D34 1.00262 0.00006 0.00006 0.00239 0.00245 1.00507 D35 -3.11343 0.00001 -0.00003 0.00266 0.00263 -3.11080 D36 -1.02802 0.00001 -0.00003 0.00288 0.00285 -1.02516 D37 1.05482 0.00004 -0.00001 0.00346 0.00345 1.05826 D38 -1.00451 -0.00002 -0.00004 0.00295 0.00291 -1.00160 D39 1.08091 -0.00003 -0.00004 0.00317 0.00313 1.08404 D40 -3.11944 0.00000 -0.00002 0.00375 0.00373 -3.11572 D41 1.07954 0.00000 -0.00004 0.00297 0.00294 1.08248 D42 -3.11823 0.00000 -0.00004 0.00320 0.00316 -3.11507 D43 -1.03539 0.00002 -0.00002 0.00377 0.00375 -1.03164 D44 -3.10098 -0.00002 -0.00008 0.00375 0.00367 -3.09731 D45 -1.01714 -0.00001 -0.00006 0.00404 0.00398 -1.01316 D46 1.09076 0.00000 -0.00008 0.00426 0.00418 1.09494 D47 1.07337 -0.00004 -0.00009 0.00361 0.00352 1.07690 D48 -3.12598 -0.00003 -0.00007 0.00391 0.00383 -3.12214 D49 -1.01807 -0.00002 -0.00009 0.00412 0.00403 -1.01404 D50 -1.03033 0.00003 -0.00006 0.00465 0.00459 -1.02574 D51 1.05351 0.00004 -0.00005 0.00495 0.00490 1.05841 D52 -3.12177 0.00004 -0.00006 0.00516 0.00510 -3.11667 D53 1.08920 -0.00001 0.00007 0.00469 0.00476 1.09397 D54 -2.05202 0.00000 0.00008 0.00526 0.00535 -2.04667 D55 -3.09013 0.00000 0.00008 0.00408 0.00416 -3.08597 D56 0.05184 0.00000 0.00009 0.00465 0.00474 0.05658 D57 -0.99582 0.00002 0.00007 0.00399 0.00406 -0.99176 D58 2.14615 0.00002 0.00009 0.00455 0.00464 2.15079 D59 -3.14103 0.00001 0.00002 0.00096 0.00098 -3.14005 D60 0.00234 0.00000 0.00001 0.00040 0.00041 0.00275 D61 0.00021 0.00001 0.00001 0.00042 0.00043 0.00063 D62 -3.13961 0.00000 0.00000 -0.00014 -0.00014 -3.13975 D63 -3.14131 0.00000 -0.00001 -0.00048 -0.00049 3.14139 D64 -0.00064 -0.00001 -0.00001 -0.00075 -0.00076 -0.00140 D65 0.00065 0.00000 0.00000 0.00007 0.00007 0.00072 D66 3.14131 0.00000 0.00000 -0.00020 -0.00020 3.14112 D67 -0.00120 0.00000 0.00000 0.00018 0.00018 -0.00102 D68 -3.14135 -0.00001 -0.00001 -0.00050 -0.00050 3.14133 D69 3.13864 0.00002 0.00001 0.00074 0.00074 3.13938 D70 -0.00151 0.00000 0.00000 0.00006 0.00006 -0.00145 D71 0.00134 -0.00003 -0.00001 -0.00128 -0.00129 0.00005 D72 -3.14052 -0.00001 0.00000 -0.00043 -0.00044 -3.14096 D73 3.14149 -0.00001 -0.00001 -0.00060 -0.00061 3.14088 D74 -0.00037 0.00001 0.00000 0.00024 0.00025 -0.00012 D75 -0.00050 0.00004 0.00002 0.00176 0.00178 0.00127 D76 -3.14127 0.00001 0.00000 0.00039 0.00040 -3.14087 D77 3.14136 0.00002 0.00001 0.00091 0.00092 -3.14091 D78 0.00059 -0.00001 0.00000 -0.00045 -0.00046 0.00014 D79 -0.00050 -0.00003 -0.00001 -0.00117 -0.00118 -0.00168 D80 -3.14118 -0.00002 -0.00001 -0.00090 -0.00091 3.14110 D81 3.14026 0.00000 0.00000 0.00020 0.00020 3.14046 D82 -0.00042 0.00001 0.00000 0.00046 0.00047 0.00005 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.017427 0.001800 NO RMS Displacement 0.004780 0.001200 NO Predicted change in Energy=-1.717627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310394 -0.574193 0.298837 2 6 0 0.232010 0.428113 0.999216 3 6 0 1.317757 0.323352 2.055442 4 1 0 2.288638 0.422760 1.538379 5 6 0 1.357456 -1.051454 2.758702 6 1 0 1.560577 -1.863538 2.050185 7 1 0 2.145749 -1.081695 3.518595 8 1 0 0.403131 -1.276535 3.248795 9 14 0 1.230654 1.761233 3.322710 10 6 0 -0.377192 1.648848 4.315146 11 1 0 -0.472339 2.475952 5.028441 12 1 0 -1.240473 1.691989 3.640496 13 1 0 -0.450216 0.711229 4.877932 14 6 0 1.301095 3.426124 2.416937 15 1 0 1.297261 4.253164 3.136794 16 1 0 2.211686 3.521242 1.813408 17 1 0 0.444289 3.567213 1.747774 18 6 0 2.726999 1.640204 4.479561 19 6 0 4.034738 1.767013 3.971900 20 6 0 5.152901 1.680043 4.801628 21 6 0 4.989611 1.463446 6.171612 22 6 0 3.705224 1.335320 6.701013 23 6 0 2.591342 1.422176 5.862497 24 1 0 1.600384 1.318605 6.298715 25 1 0 3.569468 1.167211 7.766642 26 1 0 5.858447 1.395689 6.821434 27 1 0 6.150456 1.781660 4.381168 28 1 0 4.188766 1.938408 2.907611 29 6 0 -1.338570 -0.401059 -0.784070 30 1 0 -0.984879 -0.814828 -1.738607 31 1 0 -2.271115 -0.929503 -0.541969 32 1 0 -1.581067 0.655418 -0.944157 33 1 0 -0.020310 -1.602912 0.512614 34 1 0 -0.078208 1.439935 0.726030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337665 0.000000 3 C 2.557758 1.518366 0.000000 4 H 3.047186 2.126133 1.104466 0.000000 5 C 3.010056 2.559597 1.544746 2.128284 0.000000 6 H 2.868826 2.849787 2.200335 2.453401 1.096692 7 H 4.081304 3.505594 2.191015 2.490996 1.095335 8 H 3.115230 2.827669 2.195511 3.060762 1.096171 9 Si 4.119812 2.858868 1.918608 2.468740 2.871479 10 C 4.590982 3.585627 3.120265 4.039849 3.566953 11 H 5.630166 4.574321 4.083731 4.900931 4.576293 12 H 4.143346 3.277492 3.306071 4.299356 3.879856 13 H 4.758148 3.948421 3.353003 4.328643 3.296342 14 C 4.804766 3.484386 3.123804 3.281357 4.490956 15 H 5.825970 4.509437 4.075925 4.267289 5.318416 16 H 5.042559 3.761579 3.329293 3.111616 4.746877 17 H 4.451989 3.234092 3.373462 3.651446 4.815385 18 C 5.622079 4.450499 3.097808 3.213236 3.475921 19 C 6.152464 5.009016 3.624769 3.282972 4.072277 20 C 7.429960 6.343567 4.908205 4.520350 5.102943 21 C 8.168936 7.103546 5.632511 5.463070 5.582582 22 C 7.794824 6.737710 5.320283 5.430679 5.172090 23 C 6.584822 5.496009 4.162103 4.448422 4.156304 24 H 6.575127 5.545279 4.367582 4.892549 4.267070 25 H 8.593831 7.581751 6.196782 6.402031 5.907193 26 H 9.191263 8.154215 6.669517 6.449869 6.538595 27 H 7.997378 6.949654 5.557935 4.984145 5.799291 28 H 5.775925 4.645308 3.402542 2.789709 4.120408 29 C 1.503265 2.516814 3.955208 4.385097 4.499200 30 H 2.159633 3.243670 4.581746 4.794389 5.076250 31 H 2.162782 3.237901 4.603932 5.191128 4.906713 32 H 2.161384 2.667510 4.184619 4.603447 5.025882 33 H 1.090006 2.103689 2.807353 3.238330 2.692073 34 H 2.071984 1.093001 2.227737 2.701206 3.521350 6 7 8 9 10 6 H 0.000000 7 H 1.763500 0.000000 8 H 1.766612 1.774112 0.000000 9 Si 3.855792 2.992994 3.149333 0.000000 10 C 4.606718 3.802051 3.209965 1.892810 0.000000 11 H 5.642156 4.668070 4.244379 2.514066 1.096332 12 H 4.797576 4.378891 3.415699 2.492440 1.096480 13 H 4.320748 3.435318 2.708042 2.519236 1.095988 14 C 5.308706 4.716729 4.859355 1.896641 3.094924 15 H 6.218046 5.415388 5.602641 2.499744 3.312819 16 H 5.429168 4.909078 5.324460 2.517548 4.057936 17 H 5.552532 5.257673 5.071159 2.521975 3.308528 18 C 4.420250 2.944494 3.927151 1.895257 3.108554 19 C 4.795348 3.448029 4.793186 2.878257 4.426839 20 C 5.747364 4.279759 5.806287 4.192590 5.551537 21 C 6.309774 4.647988 6.089840 4.725958 5.681849 22 C 6.038410 4.289721 5.444577 4.209255 4.738858 23 C 5.137325 3.458583 4.347729 2.901198 3.355275 24 H 5.308260 3.713210 4.179735 3.031374 2.820357 25 H 6.774877 5.013029 6.033948 5.056822 5.265066 26 H 7.201324 5.552504 7.047341 5.813017 6.725233 27 H 6.307768 4.998051 6.608069 5.032415 6.529332 28 H 4.700782 3.697059 4.978283 2.992344 4.786749 29 C 4.310092 5.578232 4.479283 5.304908 5.579280 30 H 4.683384 6.124559 5.197492 6.096032 6.564062 31 H 4.719486 6.001669 4.652087 5.868406 5.816048 32 H 5.018082 6.068185 5.024970 5.228265 5.486027 33 H 2.220643 3.741577 2.787922 4.558401 5.016030 34 H 3.918155 4.370701 3.738348 2.925593 3.607602 11 12 13 14 15 11 H 0.000000 12 H 1.769469 0.000000 13 H 1.771268 1.765685 0.000000 14 C 3.296642 3.311177 4.061311 0.000000 15 H 3.141384 3.640526 4.316312 1.096451 0.000000 16 H 4.316603 4.312983 4.936923 1.096572 1.767267 17 H 3.576847 3.152346 4.330667 1.096267 1.768465 18 C 3.351941 4.055557 3.334125 3.078495 3.267221 19 C 4.683227 5.286143 4.695784 3.555751 3.791059 20 C 5.685793 6.497970 5.686770 4.855097 4.925301 21 C 5.671411 6.728501 5.641911 5.617369 5.534085 22 C 4.642259 5.826997 4.580480 5.338971 5.197668 23 C 3.345480 4.437668 3.275040 4.189562 4.137463 24 H 2.692440 3.908455 2.567585 4.427123 4.324496 25 H 5.054380 6.358932 4.970958 6.234384 6.010118 26 H 6.667882 7.784654 6.636635 6.655203 6.522742 27 H 6.690472 7.428490 6.705331 5.484411 5.586617 28 H 5.149055 5.484021 5.187320 3.285225 3.710986 29 C 6.543151 4.895636 5.838203 5.644608 6.631935 30 H 7.542206 5.940052 6.811263 6.362381 7.393392 31 H 6.772163 5.042565 5.948361 6.362963 7.288803 32 H 6.341573 4.712699 5.931160 5.223085 6.154893 33 H 6.101979 4.704127 4.959442 5.537487 6.551026 34 H 4.442906 3.147778 4.231749 2.950693 3.951956 16 17 18 19 20 16 H 0.000000 17 H 1.769213 0.000000 18 C 3.303366 4.048060 0.000000 19 C 3.325646 4.591163 1.408539 0.000000 20 C 4.579325 5.921019 2.447513 1.395099 0.000000 21 C 5.562853 6.682524 2.830847 2.417161 1.396579 22 C 5.558560 6.336373 2.446370 2.782624 2.412938 23 C 4.576608 5.112922 1.406574 2.403469 2.784515 24 H 5.034211 5.206137 2.163795 3.397236 3.871987 25 H 6.544160 7.193993 3.426131 3.869923 3.400230 26 H 6.549593 7.731149 3.917924 3.403475 2.158302 27 H 5.013326 6.533246 3.427791 2.154989 1.087303 28 H 2.758892 4.244919 2.167191 1.088950 2.140937 29 C 5.893696 5.033487 6.957112 7.496147 8.813070 30 H 6.452623 5.779244 7.646623 8.029467 9.309748 31 H 6.741843 5.730340 7.536598 8.210359 9.512086 32 H 5.495643 4.452764 6.996138 7.545894 8.911241 33 H 5.738539 5.335885 5.813964 6.306066 7.479007 34 H 3.279915 2.417080 4.690233 5.249664 6.635710 21 22 23 24 25 21 C 0.000000 22 C 1.395110 0.000000 23 C 2.418460 1.396920 0.000000 24 H 3.394700 2.143005 1.087663 0.000000 25 H 2.156079 1.087315 2.155807 2.460695 0.000000 26 H 1.087077 2.157433 3.405031 4.290720 2.486975 27 H 2.157432 3.400009 3.871803 4.959290 4.301218 28 H 3.394207 3.871360 3.398471 4.310854 4.958674 29 C 9.586644 9.191372 7.933803 7.858787 9.983135 30 H 10.171363 9.891784 8.693119 8.708253 10.724753 31 H 10.174306 9.659546 8.378011 8.175418 10.370229 32 H 9.719098 9.319643 8.020439 7.938554 10.132520 33 H 8.156354 7.798018 6.677809 6.681383 8.554590 34 H 7.438931 7.072886 5.788791 5.821273 7.934112 26 27 28 29 30 26 H 0.000000 27 H 2.487799 0.000000 28 H 4.289568 2.458489 0.000000 29 C 10.623984 9.355717 7.046492 0.000000 30 H 11.179973 9.752251 7.478921 1.098838 0.000000 31 H 11.212315 10.124749 7.864768 1.098866 1.760539 32 H 10.779553 9.455366 7.055009 1.095707 1.774321 33 H 9.129765 8.031151 5.999440 2.205368 2.572832 34 H 8.508806 7.230011 4.818178 2.694099 3.461278 31 32 33 34 31 H 0.000000 32 H 1.774794 0.000000 33 H 2.575218 3.107764 0.000000 34 H 3.468559 2.379827 3.050872 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2249606 0.2921850 0.2827317 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.7758140490 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000225 -0.000145 -0.000367 Rot= 1.000000 -0.000044 -0.000037 -0.000106 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938922757 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002901768 -0.000495922 0.002871599 2 6 0.004423932 0.001643876 -0.004356155 3 6 -0.001360458 -0.005246529 0.000893422 4 1 -0.000131733 0.004152009 0.000546275 5 6 -0.000024020 0.000038415 -0.000055532 6 1 -0.000006574 -0.000025212 -0.000000638 7 1 0.000005487 0.000004904 -0.000008631 8 1 -0.000009542 -0.000018849 0.000013245 9 14 0.000026377 -0.000042172 -0.000035453 10 6 0.000006828 -0.000005121 -0.000003004 11 1 0.000000237 0.000004597 0.000002238 12 1 -0.000014947 -0.000000246 0.000016448 13 1 0.000007517 -0.000008531 -0.000003401 14 6 0.000021188 0.000035427 -0.000013266 15 1 -0.000012133 -0.000006500 0.000002705 16 1 -0.000006011 0.000007459 0.000004968 17 1 -0.000012616 -0.000016386 0.000008844 18 6 -0.000083122 -0.000017050 0.000103686 19 6 0.000014838 0.000001373 -0.000019222 20 6 -0.000001191 -0.000017862 -0.000018648 21 6 -0.000010694 0.000033647 0.000013612 22 6 0.000015096 -0.000030379 -0.000003903 23 6 0.000020516 0.000012677 -0.000022249 24 1 0.000002377 0.000004136 -0.000001379 25 1 -0.000001582 -0.000000828 -0.000000677 26 1 -0.000001956 0.000003401 0.000001836 27 1 -0.000001156 0.000007451 0.000002873 28 1 -0.000003113 0.000015057 0.000002645 29 6 0.000025520 0.000002002 0.000034320 30 1 -0.000005885 0.000001567 -0.000000858 31 1 -0.000016342 -0.000005856 -0.000018124 32 1 -0.000002742 -0.000006471 -0.000002790 33 1 0.000032604 -0.000007119 0.000028437 34 1 0.000005069 -0.000016961 0.000016776 ------------------------------------------------------------------- Cartesian Forces: Max 0.005246529 RMS 0.001019102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003268374 RMS 0.000393677 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 19 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-06 DEPred=-1.72D-06 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.1467D+00 7.2341D-02 Trust test= 9.05D-01 RLast= 2.41D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00092 0.00097 0.00156 0.00233 0.00255 Eigenvalues --- 0.00306 0.00986 0.01276 0.01932 0.02003 Eigenvalues --- 0.02087 0.02135 0.02145 0.02335 0.02402 Eigenvalues --- 0.02452 0.02563 0.02638 0.02938 0.03118 Eigenvalues --- 0.03300 0.03784 0.04235 0.04587 0.05295 Eigenvalues --- 0.05315 0.05353 0.05410 0.05557 0.05571 Eigenvalues --- 0.07097 0.07157 0.08515 0.09439 0.12222 Eigenvalues --- 0.12654 0.12746 0.13481 0.14105 0.14470 Eigenvalues --- 0.14998 0.15239 0.15674 0.15870 0.15908 Eigenvalues --- 0.15973 0.16005 0.16008 0.16024 0.16088 Eigenvalues --- 0.16295 0.16394 0.16503 0.16995 0.17233 Eigenvalues --- 0.17659 0.18461 0.19463 0.19645 0.19900 Eigenvalues --- 0.20152 0.21982 0.22008 0.22357 0.23479 Eigenvalues --- 0.27900 0.32053 0.32999 0.33764 0.33817 Eigenvalues --- 0.33864 0.33967 0.34003 0.34035 0.34094 Eigenvalues --- 0.34104 0.34117 0.34177 0.34433 0.34457 Eigenvalues --- 0.34590 0.34899 0.35019 0.35125 0.35127 Eigenvalues --- 0.35144 0.35163 0.35725 0.41254 0.41388 Eigenvalues --- 0.43923 0.45570 0.45969 0.46359 0.59289 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.87475795D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91242 0.08758 Iteration 1 RMS(Cart)= 0.00086205 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52782 0.00002 -0.00001 0.00008 0.00007 2.52789 R2 2.84076 -0.00001 0.00004 -0.00011 -0.00006 2.84070 R3 2.05981 0.00002 0.00001 0.00003 0.00004 2.05985 R4 2.86930 -0.00004 -0.00002 0.00000 -0.00003 2.86927 R5 2.06547 -0.00002 0.00000 -0.00006 -0.00006 2.06541 R6 2.08714 0.00000 0.00002 -0.00005 -0.00002 2.08712 R7 2.91915 -0.00002 -0.00002 -0.00004 -0.00005 2.91909 R8 3.62564 0.00000 -0.00001 -0.00006 -0.00007 3.62558 R9 2.07245 0.00002 0.00001 0.00001 0.00002 2.07247 R10 2.06988 0.00000 -0.00001 0.00002 0.00001 2.06989 R11 2.07146 0.00002 0.00000 0.00007 0.00006 2.07153 R12 3.57689 0.00000 -0.00001 0.00004 0.00003 3.57692 R13 3.58413 0.00002 -0.00002 0.00011 0.00009 3.58423 R14 3.58152 0.00000 -0.00001 0.00000 -0.00001 3.58150 R15 2.07177 0.00001 0.00000 0.00003 0.00003 2.07180 R16 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R17 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R18 2.07199 -0.00001 -0.00001 0.00001 0.00000 2.07199 R19 2.07222 0.00000 0.00001 -0.00004 -0.00003 2.07219 R20 2.07165 0.00000 0.00001 0.00000 0.00000 2.07165 R21 2.66175 0.00002 0.00000 0.00005 0.00005 2.66181 R22 2.65804 -0.00003 0.00000 -0.00007 -0.00007 2.65797 R23 2.63636 -0.00001 -0.00001 -0.00001 -0.00002 2.63634 R24 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R25 2.63915 0.00001 0.00001 0.00000 0.00001 2.63916 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63638 -0.00001 -0.00001 -0.00001 -0.00001 2.63636 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63980 0.00001 0.00000 0.00002 0.00002 2.63982 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05538 0.00000 0.00000 0.00000 -0.00001 2.05538 R32 2.07650 0.00000 0.00000 -0.00002 -0.00001 2.07649 R33 2.07656 0.00002 0.00000 0.00004 0.00004 2.07660 R34 2.07059 0.00000 -0.00001 0.00000 -0.00001 2.07058 A1 2.17513 0.00002 0.00005 -0.00001 0.00004 2.17516 A2 2.09043 -0.00005 0.00002 -0.00030 -0.00028 2.09016 A3 2.01751 0.00003 -0.00007 0.00031 0.00024 2.01775 A4 2.21740 -0.00004 -0.00002 -0.00031 -0.00034 2.21706 A5 2.03498 0.00017 0.00008 0.00007 0.00015 2.03513 A6 2.02717 0.00000 -0.00005 0.00029 0.00024 2.02741 A7 1.87204 0.00000 -0.00012 0.00027 0.00015 1.87220 A8 1.97847 0.00029 -0.00012 -0.00024 -0.00036 1.97811 A9 1.95552 -0.00031 0.00006 0.00019 0.00025 1.95577 A10 1.84486 0.00114 0.00008 0.00003 0.00012 1.84497 A11 1.85634 -0.00115 0.00002 -0.00005 -0.00003 1.85631 A12 1.94707 0.00001 0.00008 -0.00018 -0.00010 1.94696 A13 1.94944 0.00003 0.00000 0.00018 0.00017 1.94962 A14 1.93789 -0.00002 -0.00004 -0.00001 -0.00005 1.93784 A15 1.94326 0.00002 -0.00002 0.00017 0.00014 1.94341 A16 1.86969 0.00000 -0.00002 0.00002 0.00000 1.86969 A17 1.87344 -0.00002 0.00003 -0.00020 -0.00017 1.87327 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0.00010 0.00010 1.87758 A37 2.10282 -0.00007 -0.00001 -0.00030 -0.00030 2.10251 A38 2.13399 0.00007 0.00000 0.00031 0.00031 2.13430 A39 2.04638 0.00000 0.00001 -0.00001 -0.00001 2.04637 A40 2.12253 0.00000 -0.00001 0.00003 0.00003 2.12256 A41 2.09180 0.00000 0.00000 -0.00003 -0.00003 2.09177 A42 2.06885 0.00000 0.00001 -0.00001 0.00000 2.06885 A43 2.09367 -0.00001 0.00000 -0.00003 -0.00003 2.09364 A44 2.09384 0.00000 0.00000 0.00003 0.00003 2.09387 A45 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A46 2.08763 0.00000 0.00000 0.00000 0.00000 2.08763 A47 2.09741 0.00000 0.00000 0.00001 0.00001 2.09741 A48 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09815 A49 2.09510 0.00000 -0.00001 0.00003 0.00002 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09249 0.00000 0.00000 -0.00002 -0.00002 2.09247 A52 2.12105 0.00000 0.00000 -0.00001 -0.00001 2.12105 A53 2.09088 0.00000 -0.00001 0.00000 -0.00001 2.09087 A54 2.07125 0.00000 0.00000 0.00001 0.00001 2.07127 A55 1.94148 0.00000 -0.00003 0.00013 0.00010 1.94158 A56 1.94587 0.00003 0.00003 0.00008 0.00011 1.94598 A57 1.94730 0.00000 0.00002 -0.00005 -0.00003 1.94727 A58 1.85820 -0.00002 -0.00001 -0.00009 -0.00009 1.85810 A59 1.88324 -0.00001 -0.00002 0.00000 -0.00002 1.88322 A60 1.88394 -0.00001 0.00000 -0.00007 -0.00008 1.88387 D1 -3.08744 -0.00085 -0.00007 -0.00064 -0.00071 -3.08815 D2 -0.04154 0.00083 -0.00007 0.00004 -0.00004 -0.04158 D3 0.07134 -0.00084 0.00000 -0.00048 -0.00049 0.07085 D4 3.11723 0.00083 -0.00001 0.00020 0.00019 3.11742 D5 2.12038 0.00000 0.00000 0.00016 0.00016 2.12053 D6 -2.09153 0.00000 -0.00001 0.00019 0.00018 -2.09135 D7 0.01639 0.00000 0.00002 0.00011 0.00013 0.01653 D8 -1.03775 0.00000 -0.00006 0.00000 -0.00006 -1.03782 D9 1.03353 0.00000 -0.00007 0.00003 -0.00004 1.03349 D10 3.14144 0.00000 -0.00004 -0.00005 -0.00008 3.14136 D11 1.57080 0.00327 0.00000 0.00000 0.00000 1.57080 D12 -0.45882 0.00170 0.00004 -0.00008 -0.00004 -0.45886 D13 -2.68150 0.00171 -0.00002 0.00021 0.00019 -2.68131 D14 -1.47547 0.00159 0.00000 -0.00067 -0.00067 -1.47613 D15 2.77810 0.00003 0.00004 -0.00075 -0.00070 2.77740 D16 0.55542 0.00004 -0.00002 -0.00046 -0.00048 0.55494 D17 1.06613 0.00035 -0.00015 -0.00085 -0.00100 1.06513 D18 -3.13128 0.00035 -0.00020 -0.00071 -0.00091 -3.13219 D19 -1.02805 0.00035 -0.00018 -0.00083 -0.00101 -1.02906 D20 -0.97945 -0.00053 0.00001 -0.00107 -0.00107 -0.98051 D21 1.10632 -0.00053 -0.00004 -0.00094 -0.00098 1.10535 D22 -3.07363 -0.00054 -0.00002 -0.00105 -0.00107 -3.07470 D23 -2.98996 0.00017 -0.00010 -0.00094 -0.00104 -2.99100 D24 -0.90419 0.00018 -0.00015 -0.00080 -0.00095 -0.90514 D25 1.19904 0.00017 -0.00013 -0.00092 -0.00105 1.19799 D26 1.13699 0.00034 -0.00038 0.00016 -0.00022 1.13677 D27 -0.96794 0.00034 -0.00035 0.00010 -0.00024 -0.96819 D28 -3.03871 0.00032 -0.00026 -0.00023 -0.00049 -3.03920 D29 -3.10585 -0.00051 -0.00048 0.00056 0.00008 -3.10577 D30 1.07240 -0.00052 -0.00045 0.00050 0.00006 1.07246 D31 -0.99836 -0.00053 -0.00037 0.00017 -0.00019 -0.99856 D32 -1.10241 0.00019 -0.00033 0.00047 0.00014 -1.10227 D33 3.07584 0.00019 -0.00030 0.00042 0.00012 3.07596 D34 1.00507 0.00017 -0.00021 0.00009 -0.00013 1.00495 D35 -3.11080 0.00000 -0.00023 -0.00039 -0.00062 -3.11143 D36 -1.02516 0.00000 -0.00025 -0.00038 -0.00063 -1.02579 D37 1.05826 0.00000 -0.00030 -0.00015 -0.00045 1.05781 D38 -1.00160 0.00000 -0.00025 -0.00030 -0.00056 -1.00215 D39 1.08404 0.00000 -0.00027 -0.00029 -0.00056 1.08348 D40 -3.11572 0.00000 -0.00033 -0.00006 -0.00038 -3.11610 D41 1.08248 0.00000 -0.00026 -0.00030 -0.00056 1.08192 D42 -3.11507 0.00000 -0.00028 -0.00029 -0.00057 -3.11563 D43 -1.03164 0.00000 -0.00033 -0.00006 -0.00039 -1.03203 D44 -3.09731 0.00000 -0.00032 -0.00109 -0.00141 -3.09872 D45 -1.01316 0.00000 -0.00035 -0.00091 -0.00126 -1.01442 D46 1.09494 0.00001 -0.00037 -0.00080 -0.00116 1.09378 D47 1.07690 -0.00002 -0.00031 -0.00125 -0.00156 1.07534 D48 -3.12214 -0.00001 -0.00034 -0.00107 -0.00141 -3.12355 D49 -1.01404 -0.00001 -0.00035 -0.00096 -0.00132 -1.01535 D50 -1.02574 0.00000 -0.00040 -0.00086 -0.00126 -1.02700 D51 1.05841 0.00001 -0.00043 -0.00068 -0.00111 1.05730 D52 -3.11667 0.00001 -0.00045 -0.00057 -0.00101 -3.11769 D53 1.09397 -0.00001 -0.00042 -0.00013 -0.00055 1.09342 D54 -2.04667 -0.00001 -0.00047 0.00001 -0.00046 -2.04713 D55 -3.08597 0.00001 -0.00036 -0.00017 -0.00053 -3.08650 D56 0.05658 0.00001 -0.00042 -0.00003 -0.00044 0.05614 D57 -0.99176 0.00000 -0.00036 -0.00033 -0.00069 -0.99245 D58 2.15079 0.00000 -0.00041 -0.00019 -0.00059 2.15019 D59 -3.14005 0.00000 -0.00009 0.00023 0.00015 -3.13991 D60 0.00275 0.00001 -0.00004 0.00029 0.00026 0.00300 D61 0.00063 0.00000 -0.00004 0.00010 0.00006 0.00069 D62 -3.13975 0.00000 0.00001 0.00015 0.00017 -3.13959 D63 3.14139 0.00000 0.00004 -0.00020 -0.00015 3.14123 D64 -0.00140 0.00000 0.00007 -0.00028 -0.00021 -0.00162 D65 0.00072 0.00000 -0.00001 -0.00006 -0.00006 0.00066 D66 3.14112 0.00000 0.00002 -0.00014 -0.00012 3.14099 D67 -0.00102 0.00000 -0.00002 -0.00015 -0.00016 -0.00118 D68 3.14133 0.00000 0.00004 0.00002 0.00006 3.14139 D69 3.13938 -0.00001 -0.00007 -0.00020 -0.00027 3.13911 D70 -0.00145 0.00000 -0.00001 -0.00004 -0.00004 -0.00149 D71 0.00005 0.00001 0.00011 0.00015 0.00026 0.00032 D72 -3.14096 0.00000 0.00004 0.00007 0.00010 -3.14085 D73 3.14088 0.00000 0.00005 -0.00001 0.00004 3.14092 D74 -0.00012 0.00000 -0.00002 -0.00010 -0.00012 -0.00025 D75 0.00127 -0.00001 -0.00016 -0.00011 -0.00027 0.00101 D76 -3.14087 0.00000 -0.00003 -0.00004 -0.00007 -3.14094 D77 -3.14091 0.00000 -0.00008 -0.00003 -0.00011 -3.14101 D78 0.00014 0.00000 0.00004 0.00005 0.00009 0.00022 D79 -0.00168 0.00001 0.00010 0.00006 0.00017 -0.00151 D80 3.14110 0.00001 0.00008 0.00015 0.00023 3.14132 D81 3.14046 0.00000 -0.00002 -0.00001 -0.00003 3.14044 D82 0.00005 0.00000 -0.00004 0.00007 0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003137 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-1.970692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309741 -0.574297 0.298682 2 6 0 0.232194 0.428506 0.998784 3 6 0 1.317964 0.324070 2.055000 4 1 0 2.288888 0.423638 1.538074 5 6 0 1.357517 -1.050801 2.758077 6 1 0 1.559667 -1.863051 2.049456 7 1 0 2.146345 -1.081436 3.517406 8 1 0 0.403491 -1.275592 3.248963 9 14 0 1.230723 1.761637 3.322561 10 6 0 -0.377089 1.649158 4.315072 11 1 0 -0.471750 2.475872 5.028908 12 1 0 -1.240626 1.693053 3.640798 13 1 0 -0.450221 0.711225 4.877321 14 6 0 1.301125 3.426786 2.417156 15 1 0 1.295759 4.253604 3.137258 16 1 0 2.212257 3.522862 1.814624 17 1 0 0.444833 3.567183 1.747189 18 6 0 2.726757 1.640213 4.479762 19 6 0 4.034530 1.766407 3.971955 20 6 0 5.152747 1.679026 4.801553 21 6 0 4.989477 1.462815 6.171606 22 6 0 3.705094 1.335176 6.701114 23 6 0 2.591149 1.422446 5.862706 24 1 0 1.600188 1.319465 6.299045 25 1 0 3.569360 1.167306 7.766781 26 1 0 5.858336 1.394831 6.821375 27 1 0 6.150305 1.780227 4.381002 28 1 0 4.188501 1.937740 2.907648 29 6 0 -1.338581 -0.402105 -0.783696 30 1 0 -0.985172 -0.815730 -1.738392 31 1 0 -2.270681 -0.931163 -0.541119 32 1 0 -1.581944 0.654169 -0.943788 33 1 0 -0.018655 -1.602706 0.512701 34 1 0 -0.078874 1.440095 0.725829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337702 0.000000 3 C 2.557565 1.518353 0.000000 4 H 3.047104 2.126229 1.104455 0.000000 5 C 3.009223 2.559260 1.544718 2.128340 0.000000 6 H 2.867191 2.849093 2.200444 2.454022 1.096703 7 H 4.080408 3.505332 2.190958 2.490647 1.095340 8 H 3.115232 2.827826 2.195616 3.060923 1.096205 9 Si 4.119886 2.859063 1.918573 2.468673 2.871328 10 C 4.591261 3.585943 3.120415 4.039932 3.566914 11 H 5.630702 4.574838 4.083804 4.900888 4.576059 12 H 4.144534 3.278493 3.306849 4.300039 3.880500 13 H 4.757755 3.948249 3.352889 4.328509 3.296035 14 C 4.805359 3.484835 3.123825 3.281365 4.490901 15 H 5.826128 4.509503 4.075906 4.267591 5.318299 16 H 5.044330 3.763149 3.330137 3.112481 4.747534 17 H 4.451900 3.233670 3.372668 3.650499 4.814630 18 C 5.621903 4.450650 3.097806 3.213302 3.475712 19 C 6.151790 5.008741 3.624195 3.282388 4.071433 20 C 7.429137 6.343240 4.907649 4.519732 5.102110 21 C 8.168401 7.103495 5.632335 5.462846 5.582257 22 C 7.794621 6.737926 5.320442 5.430793 5.172190 23 C 6.584869 5.496392 4.162458 4.448754 4.156624 24 H 6.575600 5.545989 4.368339 4.893226 4.267963 25 H 8.593782 7.582103 6.197118 6.402299 5.907568 26 H 9.190656 8.154130 6.669321 6.449608 6.538264 27 H 7.996331 6.949143 5.557175 4.983283 5.798226 28 H 5.775051 4.644773 3.401606 2.788685 4.119251 29 C 1.503231 2.516840 3.955092 4.385317 4.498211 30 H 2.159668 3.243799 4.581855 4.794865 5.075596 31 H 2.162846 3.237959 4.603674 5.191166 4.905387 32 H 2.161333 2.667509 4.184633 4.603925 5.025052 33 H 1.090028 2.103573 2.806724 3.237625 2.690754 34 H 2.072083 1.092969 2.227860 2.701708 3.521053 6 7 8 9 10 6 H 0.000000 7 H 1.763516 0.000000 8 H 1.766541 1.774063 0.000000 9 Si 3.855822 2.993224 3.148728 0.000000 10 C 4.606480 3.802649 3.209371 1.892826 0.000000 11 H 5.641812 4.668351 4.243552 2.513994 1.096347 12 H 4.797905 4.380022 3.416067 2.492699 1.096480 13 H 4.320112 3.435863 2.706994 2.519170 1.095989 14 C 5.308900 4.716886 4.859013 1.896691 3.094906 15 H 6.218234 5.415779 5.601841 2.499693 3.311918 16 H 5.430385 4.909519 5.324860 2.517777 4.058044 17 H 5.551727 5.257231 5.070455 2.521789 3.308836 18 C 4.420559 2.944551 3.926111 1.895250 3.108225 19 C 4.795197 3.447038 4.791756 2.878032 4.426495 20 C 5.747223 4.278742 5.804803 4.192435 5.551274 21 C 6.310080 4.647730 6.088677 4.725948 5.681679 22 C 6.038993 4.290188 5.443716 4.209394 4.738776 23 C 5.138027 3.459438 4.347058 2.901404 3.355146 24 H 5.309337 3.714853 4.179642 3.031745 2.820367 25 H 6.775672 5.013880 6.033337 5.057028 5.265067 26 H 7.201636 5.552206 7.046178 5.813007 6.725085 27 H 6.307419 4.996660 6.606468 5.032189 6.529042 28 H 4.700349 3.695624 4.976777 2.991925 4.786307 29 C 4.308243 5.577246 4.478854 5.305134 5.579389 30 H 4.681973 6.123757 5.197457 6.096413 6.564287 31 H 4.717103 6.000360 4.651295 5.868477 5.816041 32 H 5.016535 6.067513 5.024449 5.228702 5.486100 33 H 2.218219 3.739946 2.787892 4.557967 5.016086 34 H 3.917599 4.370655 3.738160 2.925996 3.607674 11 12 13 14 15 11 H 0.000000 12 H 1.769413 0.000000 13 H 1.771277 1.765706 0.000000 14 C 3.296751 3.311137 4.061267 0.000000 15 H 3.140502 3.639124 4.315636 1.096451 0.000000 16 H 4.316446 4.313412 4.937024 1.096557 1.767290 17 H 3.577815 3.152601 4.330744 1.096268 1.768485 18 C 3.351170 4.055463 3.333806 3.078735 3.268009 19 C 4.682633 5.286049 4.695326 3.556088 3.792589 20 C 5.685211 6.497905 5.686442 4.855409 4.926934 21 C 5.670719 6.728461 5.641842 5.617563 5.535280 22 C 4.641497 5.826985 4.580630 5.339119 5.198382 23 C 3.344590 4.437635 3.275172 4.189672 4.137820 24 H 2.691367 3.908462 2.568157 4.427110 4.324204 25 H 5.053599 6.358939 4.971319 6.234470 6.010572 26 H 6.667202 7.784618 6.636607 6.655386 6.523987 27 H 6.689942 7.428416 6.704926 5.484742 5.588480 28 H 5.148521 5.483868 5.186684 3.285541 3.712668 29 C 6.543738 4.896471 5.837448 5.645698 6.632439 30 H 7.542850 5.940954 6.810684 6.363542 7.394102 31 H 6.772683 5.043407 5.947353 6.364032 7.289153 32 H 6.342257 4.713195 5.930376 5.224504 6.155651 33 H 6.102148 4.705341 4.958874 5.537558 6.550751 34 H 4.443385 3.148127 4.231317 2.951597 3.952270 16 17 18 19 20 16 H 0.000000 17 H 1.769266 0.000000 18 C 3.303337 4.048129 0.000000 19 C 3.325641 4.591112 1.408567 0.000000 20 C 4.579078 5.921041 2.447546 1.395090 0.000000 21 C 5.562377 6.682636 2.830850 2.417138 1.396586 22 C 5.558085 6.336602 2.446343 2.782587 2.412937 23 C 4.576273 5.113125 1.406537 2.403455 2.784540 24 H 5.033848 5.206388 2.163754 3.397223 3.872008 25 H 6.543588 7.194273 3.426093 3.869884 3.400228 26 H 6.549043 7.731268 3.917927 3.403459 2.158311 27 H 5.013112 6.533192 3.427833 2.154997 1.087302 28 H 2.759139 4.244620 2.167201 1.088950 2.140929 29 C 5.896192 5.034004 6.957156 7.495931 8.812687 30 H 6.455297 5.779629 7.646927 8.029502 9.309604 31 H 6.744227 5.731098 7.536285 8.209775 9.511283 32 H 5.498564 4.453632 6.996576 7.546283 8.911528 33 H 5.739636 5.335404 5.813035 6.304416 7.477125 34 H 3.282175 2.417012 4.690802 5.250134 6.636148 21 22 23 24 25 21 C 0.000000 22 C 1.395102 0.000000 23 C 2.418476 1.396931 0.000000 24 H 3.394712 2.143020 1.087659 0.000000 25 H 2.156071 1.087313 2.155804 2.460698 0.000000 26 H 1.087077 2.157423 3.405043 4.290726 2.486960 27 H 2.157437 3.400007 3.871827 4.959310 4.301215 28 H 3.394192 3.871324 3.398445 4.310824 4.958637 29 C 9.586369 9.191256 7.933878 7.859096 9.983065 30 H 10.171345 9.891928 8.693456 8.708820 10.724947 31 H 10.173579 9.658991 8.377699 8.175378 10.369708 32 H 9.719379 9.319928 8.020805 7.938968 10.132781 33 H 8.154877 7.797045 6.677213 6.681431 8.553858 34 H 7.439435 7.073433 5.789373 5.821902 7.934672 26 27 28 29 30 26 H 0.000000 27 H 2.487810 0.000000 28 H 4.289565 2.458507 0.000000 29 C 10.623639 9.355217 7.046242 0.000000 30 H 11.179883 9.751974 7.478915 1.098830 0.000000 31 H 11.211489 10.123829 7.864199 1.098889 1.760489 32 H 10.779801 9.455637 7.055434 1.095704 1.774298 33 H 9.128177 8.028950 5.997557 2.205514 2.573112 34 H 8.509301 7.230397 4.818555 2.694296 3.461576 31 32 33 34 31 H 0.000000 32 H 1.774761 0.000000 33 H 2.575486 3.107847 0.000000 34 H 3.468723 2.380025 3.050850 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2248237 0.2922099 0.2827310 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.7822993983 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000153 0.000170 -0.000195 Rot= 1.000000 0.000002 0.000018 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938922979 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002878330 -0.000468488 0.002911008 2 6 0.004380283 0.001604938 -0.004355628 3 6 -0.001370175 -0.005267345 0.000887394 4 1 -0.000127932 0.004139777 0.000540265 5 6 -0.000001758 0.000002972 -0.000002449 6 1 0.000012839 -0.000005365 0.000003672 7 1 0.000006759 0.000001477 -0.000011073 8 1 -0.000000247 0.000000969 -0.000004882 9 14 0.000002956 -0.000016670 -0.000015022 10 6 -0.000003718 0.000005181 -0.000004908 11 1 0.000003745 -0.000002625 0.000000739 12 1 -0.000007881 -0.000006437 0.000009063 13 1 0.000004019 -0.000006863 -0.000002023 14 6 0.000005363 0.000010980 0.000011214 15 1 -0.000009743 -0.000001531 -0.000002614 16 1 -0.000003919 0.000000714 0.000001444 17 1 -0.000007397 -0.000003464 0.000003513 18 6 -0.000037108 -0.000005697 0.000049490 19 6 0.000008612 -0.000000203 -0.000013184 20 6 -0.000002910 0.000005013 -0.000008553 21 6 -0.000006975 0.000007698 0.000007677 22 6 0.000006133 -0.000008697 -0.000001147 23 6 0.000012325 0.000005241 -0.000009141 24 1 0.000000602 -0.000004404 0.000000017 25 1 -0.000001410 -0.000001069 0.000000427 26 1 -0.000001819 0.000002465 0.000001394 27 1 -0.000001315 0.000006298 0.000001628 28 1 -0.000000934 0.000006398 0.000001113 29 6 0.000007438 -0.000000962 0.000013023 30 1 0.000002869 0.000000407 -0.000004553 31 1 0.000000365 -0.000003116 -0.000007395 32 1 -0.000000766 -0.000002833 -0.000004108 33 1 0.000003597 0.000005299 -0.000003260 34 1 0.000006432 -0.000000059 0.000006858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005267345 RMS 0.001017375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003266555 RMS 0.000393081 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 19 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.22D-07 DEPred=-1.97D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.74D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00092 0.00096 0.00155 0.00233 0.00255 Eigenvalues --- 0.00314 0.00987 0.01271 0.01936 0.02004 Eigenvalues --- 0.02087 0.02135 0.02145 0.02333 0.02439 Eigenvalues --- 0.02475 0.02568 0.02647 0.02933 0.03101 Eigenvalues --- 0.03285 0.03725 0.04120 0.04546 0.05280 Eigenvalues --- 0.05315 0.05341 0.05377 0.05545 0.05618 Eigenvalues --- 0.07116 0.07157 0.08558 0.09167 0.12223 Eigenvalues --- 0.12327 0.12738 0.13510 0.14163 0.14460 Eigenvalues --- 0.15037 0.15127 0.15436 0.15821 0.15917 Eigenvalues --- 0.15975 0.16005 0.16007 0.16022 0.16092 Eigenvalues --- 0.16234 0.16329 0.16496 0.16809 0.17359 Eigenvalues --- 0.17637 0.18372 0.19152 0.19668 0.19871 Eigenvalues --- 0.20254 0.21590 0.21987 0.22010 0.23459 Eigenvalues --- 0.27846 0.32065 0.33062 0.33784 0.33835 Eigenvalues --- 0.33885 0.33967 0.34008 0.34030 0.34084 Eigenvalues --- 0.34108 0.34118 0.34177 0.34423 0.34457 Eigenvalues --- 0.34548 0.34924 0.35094 0.35125 0.35127 Eigenvalues --- 0.35148 0.35186 0.35838 0.41207 0.41386 Eigenvalues --- 0.43824 0.45572 0.45974 0.46361 0.59421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.74668297D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15991 -0.14620 -0.01372 Iteration 1 RMS(Cart)= 0.00040033 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52789 -0.00001 0.00001 -0.00002 0.00000 2.52789 R2 2.84070 0.00000 -0.00002 0.00000 -0.00002 2.84068 R3 2.05985 -0.00001 0.00001 -0.00002 -0.00001 2.05984 R4 2.86927 0.00000 0.00000 -0.00003 -0.00003 2.86924 R5 2.06541 0.00000 -0.00001 -0.00001 -0.00002 2.06540 R6 2.08712 0.00001 -0.00001 0.00002 0.00001 2.08713 R7 2.91909 0.00000 -0.00001 0.00001 0.00000 2.91910 R8 3.62558 0.00000 -0.00001 0.00000 -0.00001 3.62557 R9 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R10 2.06989 0.00000 0.00000 -0.00001 -0.00001 2.06989 R11 2.07153 0.00000 0.00001 0.00000 0.00001 2.07154 R12 3.57692 0.00000 0.00001 -0.00001 0.00000 3.57692 R13 3.58423 0.00000 0.00002 0.00001 0.00002 3.58425 R14 3.58150 0.00000 0.00000 0.00002 0.00002 3.58152 R15 2.07180 0.00000 0.00001 0.00000 0.00001 2.07181 R16 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R17 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R18 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R19 2.07219 0.00000 -0.00001 0.00000 0.00000 2.07219 R20 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R21 2.66181 0.00001 0.00001 0.00003 0.00004 2.66185 R22 2.65797 -0.00001 -0.00001 -0.00003 -0.00004 2.65793 R23 2.63634 0.00000 0.00000 -0.00001 -0.00001 2.63633 R24 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R25 2.63916 0.00001 0.00000 0.00001 0.00002 2.63918 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63636 -0.00001 0.00000 -0.00001 -0.00001 2.63635 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63982 0.00000 0.00000 0.00000 0.00001 2.63982 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05538 0.00000 0.00000 0.00000 0.00000 2.05538 R32 2.07649 0.00000 0.00000 0.00001 0.00000 2.07649 R33 2.07660 0.00000 0.00001 0.00000 0.00001 2.07661 R34 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 A1 2.17516 0.00001 0.00000 0.00003 0.00003 2.17520 A2 2.09016 -0.00001 -0.00005 0.00001 -0.00004 2.09011 A3 2.01775 0.00000 0.00005 -0.00004 0.00001 2.01775 A4 2.21706 0.00005 -0.00005 0.00007 0.00002 2.21708 A5 2.03513 0.00013 0.00001 0.00001 0.00002 2.03514 A6 2.02741 -0.00005 0.00005 -0.00008 -0.00003 2.02737 A7 1.87220 0.00000 0.00004 -0.00002 0.00003 1.87222 A8 1.97811 0.00037 -0.00004 0.00004 0.00000 1.97811 A9 1.95577 -0.00036 0.00003 0.00008 0.00011 1.95588 A10 1.84497 0.00112 0.00001 -0.00007 -0.00006 1.84491 A11 1.85631 -0.00113 -0.00001 -0.00001 -0.00002 1.85629 A12 1.94696 -0.00001 -0.00003 -0.00003 -0.00006 1.94690 A13 1.94962 0.00001 0.00003 0.00007 0.00010 1.94972 A14 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93777 A15 1.94341 -0.00001 0.00003 -0.00003 0.00000 1.94341 A16 1.86969 -0.00001 0.00000 -0.00009 -0.00008 1.86961 A17 1.87327 0.00000 -0.00003 0.00005 0.00002 1.87329 A18 1.88661 0.00001 -0.00003 0.00006 0.00004 1.88665 A19 1.91828 0.00001 0.00002 0.00018 0.00020 1.91848 A20 1.91851 -0.00001 0.00000 -0.00004 -0.00003 1.91848 A21 1.89600 0.00000 0.00001 -0.00006 -0.00005 1.89594 A22 1.91134 0.00000 -0.00001 -0.00003 -0.00003 1.91131 A23 1.92467 -0.00001 -0.00007 -0.00008 -0.00015 1.92452 A24 1.89485 0.00001 0.00004 0.00003 0.00007 1.89492 A25 1.94974 -0.00001 -0.00003 -0.00012 -0.00015 1.94959 A26 1.92212 0.00002 0.00007 0.00016 0.00023 1.92235 A27 1.95684 -0.00001 -0.00002 -0.00004 -0.00006 1.95678 A28 1.87780 0.00000 -0.00002 0.00001 -0.00001 1.87779 A29 1.88130 0.00001 0.00000 0.00000 -0.00001 1.88129 A30 1.87253 0.00000 0.00001 -0.00001 0.00000 1.87253 A31 1.92659 0.00001 -0.00003 0.00008 0.00005 1.92664 A32 1.94987 0.00000 0.00005 -0.00001 0.00004 1.94991 A33 1.95538 -0.00001 -0.00006 -0.00008 -0.00014 1.95524 A34 1.87430 0.00000 0.00001 0.00002 0.00004 1.87434 A35 1.87651 0.00000 0.00001 -0.00002 -0.00001 1.87650 A36 1.87758 0.00000 0.00002 0.00000 0.00002 1.87760 A37 2.10251 -0.00004 -0.00005 -0.00016 -0.00020 2.10231 A38 2.13430 0.00004 0.00005 0.00016 0.00021 2.13451 A39 2.04637 0.00000 0.00000 0.00000 -0.00001 2.04636 A40 2.12256 0.00000 0.00001 0.00000 0.00001 2.12256 A41 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A42 2.06885 0.00000 0.00000 0.00000 -0.00001 2.06885 A43 2.09364 0.00000 -0.00001 -0.00001 -0.00001 2.09363 A44 2.09387 0.00000 0.00000 0.00001 0.00001 2.09388 A45 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A46 2.08763 0.00000 0.00000 0.00000 0.00000 2.08763 A47 2.09741 0.00000 0.00000 0.00000 0.00001 2.09742 A48 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09814 A49 2.09512 0.00000 0.00000 0.00000 0.00001 2.09512 A50 2.09560 0.00000 0.00000 0.00001 0.00000 2.09561 A51 2.09247 0.00000 0.00000 -0.00001 -0.00001 2.09246 A52 2.12105 0.00000 0.00000 0.00001 0.00000 2.12105 A53 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A54 2.07127 0.00000 0.00000 0.00000 0.00000 2.07126 A55 1.94158 0.00000 0.00002 -0.00002 0.00000 1.94158 A56 1.94598 0.00001 0.00001 0.00003 0.00004 1.94602 A57 1.94727 0.00000 -0.00001 0.00004 0.00003 1.94730 A58 1.85810 0.00000 -0.00001 -0.00002 -0.00004 1.85807 A59 1.88322 0.00000 0.00000 -0.00003 -0.00003 1.88319 A60 1.88387 0.00000 -0.00001 -0.00001 -0.00002 1.88385 D1 -3.08815 -0.00083 -0.00010 0.00003 -0.00007 -3.08822 D2 -0.04158 0.00083 0.00001 0.00000 0.00001 -0.04157 D3 0.07085 -0.00083 -0.00008 0.00000 -0.00008 0.07077 D4 3.11742 0.00083 0.00003 -0.00003 0.00000 3.11742 D5 2.12053 0.00000 0.00003 -0.00006 -0.00004 2.12050 D6 -2.09135 0.00000 0.00003 -0.00009 -0.00006 -2.09141 D7 0.01653 0.00000 0.00002 -0.00004 -0.00003 0.01650 D8 -1.03782 0.00000 0.00000 -0.00003 -0.00003 -1.03785 D9 1.03349 0.00000 0.00000 -0.00005 -0.00005 1.03344 D10 3.14136 0.00000 -0.00001 -0.00001 -0.00002 3.14134 D11 1.57080 0.00327 0.00000 0.00000 0.00000 1.57080 D12 -0.45886 0.00169 -0.00001 0.00008 0.00006 -0.45879 D13 -2.68131 0.00170 0.00003 0.00002 0.00006 -2.68125 D14 -1.47613 0.00160 -0.00011 0.00003 -0.00008 -1.47621 D15 2.77740 0.00003 -0.00012 0.00010 -0.00002 2.77738 D16 0.55494 0.00004 -0.00007 0.00005 -0.00003 0.55492 D17 1.06513 0.00037 -0.00014 0.00024 0.00010 1.06523 D18 -3.13219 0.00036 -0.00011 0.00013 0.00001 -3.13218 D19 -1.02906 0.00036 -0.00013 0.00015 0.00001 -1.02905 D20 -0.98051 -0.00053 -0.00017 0.00028 0.00011 -0.98040 D21 1.10535 -0.00054 -0.00015 0.00017 0.00002 1.10537 D22 -3.07470 -0.00054 -0.00017 0.00019 0.00002 -3.07468 D23 -2.99100 0.00017 -0.00015 0.00035 0.00020 -2.99080 D24 -0.90514 0.00017 -0.00013 0.00024 0.00011 -0.90503 D25 1.19799 0.00017 -0.00015 0.00026 0.00011 1.19810 D26 1.13677 0.00036 0.00002 0.00006 0.00008 1.13685 D27 -0.96819 0.00036 0.00002 0.00000 0.00001 -0.96817 D28 -3.03920 0.00036 -0.00004 0.00002 -0.00002 -3.03922 D29 -3.10577 -0.00052 0.00009 0.00007 0.00016 -3.10561 D30 1.07246 -0.00052 0.00008 0.00002 0.00010 1.07256 D31 -0.99856 -0.00052 0.00003 0.00004 0.00007 -0.99849 D32 -1.10227 0.00016 0.00007 -0.00003 0.00004 -1.10223 D33 3.07596 0.00016 0.00007 -0.00009 -0.00002 3.07594 D34 1.00495 0.00016 0.00001 -0.00007 -0.00005 1.00489 D35 -3.11143 0.00000 -0.00006 -0.00045 -0.00052 -3.11194 D36 -1.02579 0.00000 -0.00006 -0.00041 -0.00047 -1.02626 D37 1.05781 0.00000 -0.00002 -0.00033 -0.00036 1.05746 D38 -1.00215 0.00000 -0.00005 -0.00040 -0.00045 -1.00260 D39 1.08348 0.00000 -0.00005 -0.00036 -0.00040 1.08307 D40 -3.11610 0.00000 -0.00001 -0.00028 -0.00029 -3.11639 D41 1.08192 0.00000 -0.00005 -0.00043 -0.00048 1.08144 D42 -3.11563 0.00000 -0.00005 -0.00039 -0.00044 -3.11607 D43 -1.03203 0.00000 -0.00001 -0.00031 -0.00032 -1.03235 D44 -3.09872 0.00000 -0.00017 -0.00014 -0.00032 -3.09904 D45 -1.01442 0.00001 -0.00015 -0.00006 -0.00021 -1.01463 D46 1.09378 0.00000 -0.00013 -0.00012 -0.00025 1.09353 D47 1.07534 -0.00001 -0.00020 -0.00032 -0.00053 1.07481 D48 -3.12355 0.00000 -0.00017 -0.00025 -0.00042 -3.12397 D49 -1.01535 -0.00001 -0.00016 -0.00031 -0.00046 -1.01581 D50 -1.02700 0.00000 -0.00014 -0.00022 -0.00036 -1.02736 D51 1.05730 0.00000 -0.00011 -0.00014 -0.00025 1.05704 D52 -3.11769 0.00000 -0.00009 -0.00020 -0.00030 -3.11798 D53 1.09342 0.00000 -0.00002 0.00028 0.00026 1.09368 D54 -2.04713 0.00000 0.00000 0.00039 0.00039 -2.04674 D55 -3.08650 0.00001 -0.00003 0.00041 0.00038 -3.08612 D56 0.05614 0.00001 -0.00001 0.00052 0.00051 0.05665 D57 -0.99245 0.00000 -0.00005 0.00034 0.00029 -0.99215 D58 2.15019 0.00000 -0.00003 0.00045 0.00042 2.15061 D59 -3.13991 0.00000 0.00004 0.00004 0.00008 -3.13983 D60 0.00300 0.00000 0.00005 0.00011 0.00016 0.00316 D61 0.00069 0.00000 0.00002 -0.00006 -0.00005 0.00065 D62 -3.13959 0.00000 0.00002 0.00001 0.00004 -3.13955 D63 3.14123 0.00000 -0.00003 -0.00012 -0.00015 3.14108 D64 -0.00162 0.00000 -0.00004 -0.00005 -0.00010 -0.00171 D65 0.00066 0.00000 -0.00001 -0.00002 -0.00002 0.00063 D66 3.14099 0.00000 -0.00002 0.00005 0.00003 3.14102 D67 -0.00118 0.00000 -0.00002 0.00005 0.00003 -0.00115 D68 3.14139 0.00000 0.00000 0.00004 0.00004 3.14144 D69 3.13911 0.00000 -0.00003 -0.00002 -0.00005 3.13906 D70 -0.00149 0.00000 -0.00001 -0.00003 -0.00004 -0.00153 D71 0.00032 0.00000 0.00002 0.00003 0.00006 0.00037 D72 -3.14085 0.00000 0.00001 -0.00003 -0.00002 -3.14087 D73 3.14092 0.00000 0.00000 0.00004 0.00004 3.14096 D74 -0.00025 0.00000 -0.00002 -0.00002 -0.00003 -0.00028 D75 0.00101 0.00000 -0.00002 -0.00011 -0.00013 0.00088 D76 -3.14094 0.00000 -0.00001 -0.00002 -0.00003 -3.14097 D77 -3.14101 0.00000 0.00000 -0.00004 -0.00005 -3.14106 D78 0.00022 0.00000 0.00001 0.00004 0.00005 0.00027 D79 -0.00151 0.00000 0.00001 0.00010 0.00011 -0.00140 D80 3.14132 0.00000 0.00002 0.00003 0.00006 3.14138 D81 3.14044 0.00000 0.00000 0.00002 0.00001 3.14045 D82 0.00009 0.00000 0.00001 -0.00005 -0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001828 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-2.685499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309591 -0.574407 0.298654 2 6 0 0.232273 0.428467 0.998702 3 6 0 1.317885 0.324172 2.055075 4 1 0 2.288903 0.423655 1.538293 5 6 0 1.357380 -1.050635 2.758287 6 1 0 1.559757 -1.863008 2.049869 7 1 0 2.146106 -1.081097 3.517725 8 1 0 0.403282 -1.275416 3.249048 9 14 0 1.230592 1.761779 3.322578 10 6 0 -0.377140 1.649623 4.315254 11 1 0 -0.471247 2.476217 5.029310 12 1 0 -1.240900 1.693998 3.641296 13 1 0 -0.450438 0.711595 4.877324 14 6 0 1.301105 3.426877 2.417062 15 1 0 1.295388 4.253781 3.137053 16 1 0 2.212370 3.523018 1.814744 17 1 0 0.444942 3.567012 1.746874 18 6 0 2.726551 1.640240 4.479879 19 6 0 4.034270 1.766678 3.971932 20 6 0 5.152599 1.679169 4.801354 21 6 0 4.989512 1.462545 6.171372 22 6 0 3.705216 1.334558 6.700985 23 6 0 2.591150 1.422042 5.862756 24 1 0 1.600257 1.318836 6.299195 25 1 0 3.569624 1.166338 7.766615 26 1 0 5.858452 1.394438 6.821020 27 1 0 6.150096 1.780604 4.380715 28 1 0 4.188089 1.938382 2.907662 29 6 0 -1.338335 -0.402383 -0.783827 30 1 0 -0.984816 -0.816077 -1.738454 31 1 0 -2.270441 -0.931478 -0.541331 32 1 0 -1.581762 0.653850 -0.944075 33 1 0 -0.018479 -1.602770 0.512824 34 1 0 -0.078775 1.440026 0.725643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337700 0.000000 3 C 2.557564 1.518339 0.000000 4 H 3.047130 2.126242 1.104462 0.000000 5 C 3.009216 2.559247 1.544720 2.128297 0.000000 6 H 2.867351 2.849214 2.200519 2.454015 1.096705 7 H 4.080392 3.505284 2.190907 2.490545 1.095336 8 H 3.115192 2.827811 2.195620 3.060896 1.096210 9 Si 4.119957 2.859153 1.918567 2.468658 2.871266 10 C 4.591726 3.586380 3.120631 4.040086 3.567086 11 H 5.631300 4.575370 4.083915 4.900881 4.576036 12 H 4.145630 3.279498 3.307551 4.300685 3.881207 13 H 4.757926 3.948413 3.352932 4.328513 3.296055 14 C 4.805442 3.484912 3.123795 3.281360 4.490848 15 H 5.826136 4.509521 4.075906 4.267666 5.318283 16 H 5.044572 3.763370 3.330237 3.112609 4.747587 17 H 4.451743 3.233489 3.372392 3.650259 4.814371 18 C 5.621874 4.450664 3.097750 3.213183 3.475531 19 C 6.151648 5.008601 3.624074 3.282166 4.071354 20 C 7.428891 6.343029 4.907453 4.519362 5.101925 21 C 8.168138 7.103320 5.632108 5.462417 5.581900 22 C 7.794400 6.737831 5.320218 5.430385 5.171687 23 C 6.584780 5.496408 4.162326 4.448495 4.156205 24 H 6.575589 5.546112 4.368254 4.893032 4.267482 25 H 8.593541 7.582019 6.196876 6.401861 5.906974 26 H 9.190340 8.153917 6.669067 6.449132 6.537876 27 H 7.996052 6.948878 5.556983 4.982920 5.798130 28 H 5.774959 4.644615 3.401566 2.788634 4.119399 29 C 1.503221 2.516849 3.955091 4.385365 4.498186 30 H 2.159663 3.243797 4.581862 4.794918 5.075587 31 H 2.162871 3.238014 4.603701 5.191227 4.905381 32 H 2.161345 2.667566 4.184679 4.604040 5.025069 33 H 1.090021 2.103540 2.806690 3.237591 2.690715 34 H 2.072085 1.092961 2.227819 2.701723 3.521019 6 7 8 9 10 6 H 0.000000 7 H 1.763460 0.000000 8 H 1.766558 1.774087 0.000000 9 Si 3.855803 2.993023 3.148714 0.000000 10 C 4.606747 3.802585 3.209627 1.892825 0.000000 11 H 5.641889 4.667965 4.243687 2.513883 1.096352 12 H 4.798813 4.380436 3.416812 2.492879 1.096480 13 H 4.320181 3.435737 2.707089 2.519123 1.095990 14 C 5.308919 4.716706 4.858996 1.896704 3.094878 15 H 6.218277 5.415677 5.601822 2.499739 3.311668 16 H 5.430512 4.909420 5.324941 2.517820 4.058044 17 H 5.551552 5.256880 5.070243 2.521697 3.308893 18 C 4.420306 2.944203 3.926013 1.895261 3.108069 19 C 4.795014 3.446924 4.791761 2.877898 4.426298 20 C 5.746843 4.278524 5.804760 4.192343 5.551143 21 C 6.309462 4.647248 6.088507 4.725955 5.681649 22 C 6.038237 4.289447 5.443400 4.209503 4.738841 23 C 5.137454 3.458748 4.346782 2.901559 3.355191 24 H 5.308723 3.714054 4.179269 3.032012 2.820557 25 H 6.774784 5.013026 6.032935 5.057182 5.265207 26 H 7.200946 5.551715 7.045991 5.813013 6.725072 27 H 6.307136 4.996601 6.606497 5.032050 6.528879 28 H 4.700479 3.695825 4.976927 2.991677 4.786023 29 C 4.308386 5.577215 4.478782 5.305237 5.579896 30 H 4.682126 6.123751 5.197401 6.096509 6.564779 31 H 4.717253 6.000351 4.651242 5.868616 5.816621 32 H 5.016714 6.067512 5.024415 5.228878 5.486640 33 H 2.218346 3.739920 2.787824 4.557969 5.016490 34 H 3.917703 4.370569 3.738124 2.926096 3.608082 11 12 13 14 15 11 H 0.000000 12 H 1.769411 0.000000 13 H 1.771277 1.765704 0.000000 14 C 3.296790 3.311104 4.061225 0.000000 15 H 3.140282 3.638613 4.315500 1.096444 0.000000 16 H 4.316367 4.313546 4.937008 1.096555 1.767306 17 H 3.578215 3.152630 4.330685 1.096269 1.768476 18 C 3.350619 4.055463 3.333707 3.078828 3.268334 19 C 4.682006 5.286021 4.695268 3.555850 3.792649 20 C 5.684619 6.497906 5.686475 4.855237 4.927129 21 C 5.670250 6.728513 5.641945 5.617632 5.535761 22 C 4.641199 5.827088 4.580751 5.339433 5.199111 23 C 3.344278 4.437731 3.275221 4.190034 4.138503 24 H 2.691332 3.908625 2.568230 4.427672 4.325043 25 H 5.053440 6.359074 4.971488 6.234896 6.011431 26 H 6.666750 7.784676 6.636740 6.655453 6.524493 27 H 6.689300 7.428395 6.704957 5.484419 5.588514 28 H 5.147821 5.483781 5.186570 3.284962 3.712332 29 C 6.544519 4.897552 5.837631 5.645845 6.632469 30 H 7.543579 5.942033 6.810864 6.363680 7.394144 31 H 6.773590 5.044546 5.947598 6.364220 7.289208 32 H 6.343153 4.714204 5.930592 5.224734 6.155737 33 H 6.102604 4.706413 4.959005 5.537579 6.550726 34 H 4.444015 3.148978 4.231454 2.951702 3.952270 16 17 18 19 20 16 H 0.000000 17 H 1.769278 0.000000 18 C 3.303359 4.048149 0.000000 19 C 3.325283 4.590791 1.408590 0.000000 20 C 4.578707 5.920796 2.447564 1.395083 0.000000 21 C 5.562219 6.682671 2.830851 2.417131 1.396594 22 C 5.558174 6.336912 2.446332 2.782578 2.412939 23 C 4.576459 5.113471 1.406517 2.403452 2.784548 24 H 5.034223 5.206983 2.163735 3.397225 3.872015 25 H 6.543764 7.194731 3.426075 3.869874 3.400233 26 H 6.548860 7.731308 3.917928 3.403455 2.158322 27 H 5.012574 6.532775 3.427856 2.154998 1.087302 28 H 2.758442 4.243938 2.167221 1.088951 2.140921 29 C 5.896511 5.033946 6.957169 7.495795 8.812452 30 H 6.455615 5.779549 7.646922 8.029343 9.309307 31 H 6.744570 5.731108 7.536327 8.209687 9.511114 32 H 5.498967 4.453678 6.996700 7.546213 8.911389 33 H 5.739807 5.335193 5.812902 6.304235 7.476808 34 H 3.282429 2.416870 4.690867 5.249974 6.635954 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418476 1.396934 0.000000 24 H 3.394708 2.143020 1.087658 0.000000 25 H 2.156067 1.087313 2.155801 2.460688 0.000000 26 H 1.087077 2.157410 3.405039 4.290715 2.486949 27 H 2.157445 3.400007 3.871835 4.959317 4.301218 28 H 3.394187 3.871314 3.398441 4.310824 4.958627 29 C 9.586156 9.191125 7.933879 7.859205 9.982935 30 H 10.171040 9.891702 8.693394 8.708861 10.724702 31 H 10.173429 9.658910 8.377735 8.175513 10.369627 32 H 9.719322 9.320003 8.020989 7.939295 10.132894 33 H 8.154465 7.796611 6.676932 6.681180 8.553358 34 H 7.439355 7.073502 5.789538 5.822226 7.934797 26 27 28 29 30 26 H 0.000000 27 H 2.487824 0.000000 28 H 4.289564 2.458506 0.000000 29 C 10.623370 9.354920 7.046107 0.000000 30 H 11.179503 9.751613 7.478795 1.098832 0.000000 31 H 11.211289 10.123605 7.864112 1.098894 1.760470 32 H 10.779701 9.455400 7.055287 1.095703 1.774280 33 H 9.127700 8.028644 5.997518 2.205505 2.573120 34 H 8.509193 7.230102 4.818266 2.694338 3.461602 31 32 33 34 31 H 0.000000 32 H 1.774753 0.000000 33 H 2.575502 3.107852 0.000000 34 H 3.468812 2.380126 3.050826 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2246751 0.2922195 0.2827397 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.7830041350 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000051 0.000050 -0.000040 Rot= 1.000000 -0.000005 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938923011 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002874554 -0.000469758 0.002915847 2 6 0.004373827 0.001615443 -0.004351291 3 6 -0.001362233 -0.005287937 0.000884636 4 1 -0.000132177 0.004145377 0.000540197 5 6 0.000002331 0.000000077 0.000005766 6 1 0.000006140 0.000000913 -0.000004347 7 1 0.000004219 -0.000000685 -0.000003582 8 1 0.000003772 -0.000000124 -0.000005142 9 14 -0.000002238 -0.000003117 -0.000003144 10 6 -0.000007544 0.000001036 -0.000004893 11 1 0.000002211 -0.000005096 0.000000438 12 1 -0.000002058 -0.000006712 0.000004737 13 1 0.000002086 -0.000006372 -0.000000134 14 6 0.000001401 0.000000122 0.000011826 15 1 -0.000007497 0.000000180 0.000000547 16 1 -0.000004725 0.000001610 0.000000675 17 1 -0.000005216 0.000000711 0.000001210 18 6 -0.000010756 -0.000001948 0.000015178 19 6 0.000001283 0.000004124 -0.000003788 20 6 -0.000003002 0.000006164 -0.000001643 21 6 -0.000002424 -0.000000719 0.000002711 22 6 0.000002200 0.000002142 0.000001213 23 6 0.000002798 -0.000001806 -0.000005000 24 1 -0.000000738 -0.000004424 0.000000703 25 1 -0.000000988 -0.000001465 0.000000380 26 1 -0.000000983 0.000003136 0.000000903 27 1 -0.000001171 0.000006528 0.000001560 28 1 -0.000001273 0.000003569 0.000001371 29 6 0.000001453 -0.000001929 0.000001803 30 1 0.000004707 0.000000228 -0.000003708 31 1 0.000004587 -0.000002013 -0.000003106 32 1 0.000000677 -0.000000487 -0.000001417 33 1 0.000002996 -0.000000921 -0.000003303 34 1 0.000002891 0.000004152 0.000002795 ------------------------------------------------------------------- Cartesian Forces: Max 0.005287937 RMS 0.001018241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003268107 RMS 0.000393231 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 19 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.30D-08 DEPred=-2.69D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.07D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00093 0.00095 0.00155 0.00235 0.00254 Eigenvalues --- 0.00314 0.00995 0.01284 0.01936 0.02008 Eigenvalues --- 0.02087 0.02134 0.02145 0.02340 0.02431 Eigenvalues --- 0.02464 0.02592 0.02647 0.02874 0.03136 Eigenvalues --- 0.03290 0.03748 0.03971 0.04609 0.05097 Eigenvalues --- 0.05303 0.05346 0.05380 0.05549 0.05591 Eigenvalues --- 0.07104 0.07156 0.08487 0.09094 0.11976 Eigenvalues --- 0.12224 0.12763 0.13571 0.14020 0.14336 Eigenvalues --- 0.14543 0.15087 0.15467 0.15801 0.15921 Eigenvalues --- 0.15978 0.15987 0.16007 0.16013 0.16101 Eigenvalues --- 0.16221 0.16320 0.16481 0.16783 0.17344 Eigenvalues --- 0.17562 0.17792 0.18720 0.19661 0.19876 Eigenvalues --- 0.20123 0.21637 0.21989 0.22012 0.23460 Eigenvalues --- 0.27889 0.32079 0.33098 0.33789 0.33843 Eigenvalues --- 0.33872 0.33969 0.34009 0.34013 0.34074 Eigenvalues --- 0.34110 0.34120 0.34176 0.34428 0.34456 Eigenvalues --- 0.34584 0.34923 0.35096 0.35126 0.35127 Eigenvalues --- 0.35152 0.35278 0.35885 0.41164 0.41385 Eigenvalues --- 0.43742 0.45573 0.45972 0.46361 0.59401 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.62420735D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34313 -0.37150 0.02611 0.00226 Iteration 1 RMS(Cart)= 0.00023358 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52789 -0.00001 0.00000 -0.00001 -0.00001 2.52787 R2 2.84068 0.00000 0.00000 -0.00001 -0.00001 2.84066 R3 2.05984 0.00000 -0.00001 0.00001 0.00000 2.05984 R4 2.86924 0.00000 -0.00001 0.00002 0.00001 2.86925 R5 2.06540 0.00000 0.00000 0.00001 0.00000 2.06540 R6 2.08713 0.00000 0.00001 0.00000 0.00001 2.08714 R7 2.91910 0.00000 0.00000 0.00000 0.00001 2.91910 R8 3.62557 0.00000 0.00000 0.00000 -0.00001 3.62556 R9 2.07247 0.00000 0.00000 0.00000 0.00000 2.07248 R10 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 R11 2.07154 0.00000 0.00000 -0.00001 -0.00001 2.07153 R12 3.57692 0.00000 0.00000 0.00000 0.00000 3.57692 R13 3.58425 0.00000 0.00001 0.00000 0.00000 3.58425 R14 3.58152 0.00000 0.00001 0.00000 0.00001 3.58153 R15 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R16 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R17 2.07112 0.00000 0.00000 0.00000 0.00000 2.07113 R18 2.07198 0.00000 0.00000 0.00000 -0.00001 2.07197 R19 2.07219 0.00000 0.00000 0.00000 0.00000 2.07219 R20 2.07165 0.00000 0.00000 0.00001 0.00001 2.07165 R21 2.66185 0.00000 0.00001 0.00000 0.00002 2.66187 R22 2.65793 0.00000 -0.00001 -0.00001 -0.00002 2.65791 R23 2.63633 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R25 2.63918 0.00000 0.00001 0.00000 0.00001 2.63918 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63635 0.00000 0.00000 0.00000 -0.00001 2.63634 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63982 0.00000 0.00000 0.00000 0.00000 2.63983 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05538 0.00000 0.00000 0.00000 0.00000 2.05538 R32 2.07649 0.00000 0.00000 0.00001 0.00001 2.07650 R33 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R34 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 A1 2.17520 0.00000 0.00001 0.00001 0.00003 2.17522 A2 2.09011 0.00000 -0.00001 -0.00001 -0.00001 2.09010 A3 2.01775 0.00000 -0.00001 -0.00001 -0.00001 2.01774 A4 2.21708 0.00004 0.00002 -0.00004 -0.00002 2.21706 A5 2.03514 0.00013 0.00000 0.00004 0.00004 2.03519 A6 2.02737 -0.00004 -0.00002 -0.00001 -0.00003 2.02734 A7 1.87222 0.00000 0.00000 -0.00004 -0.00004 1.87219 A8 1.97811 0.00037 0.00001 0.00000 0.00001 1.97812 A9 1.95588 -0.00037 0.00003 0.00000 0.00004 1.95592 A10 1.84491 0.00112 -0.00002 0.00004 0.00002 1.84493 A11 1.85629 -0.00113 0.00000 -0.00001 -0.00002 1.85627 A12 1.94690 0.00000 -0.00002 0.00000 -0.00001 1.94689 A13 1.94972 0.00000 0.00003 -0.00003 0.00000 1.94971 A14 1.93777 0.00000 -0.00002 0.00003 0.00001 1.93778 A15 1.94341 0.00000 -0.00001 -0.00002 -0.00002 1.94338 A16 1.86961 0.00000 -0.00003 0.00001 -0.00002 1.86959 A17 1.87329 0.00000 0.00001 -0.00001 0.00001 1.87330 A18 1.88665 0.00000 0.00002 0.00001 0.00003 1.88668 A19 1.91848 0.00000 0.00007 0.00004 0.00010 1.91858 A20 1.91848 0.00000 -0.00001 0.00000 -0.00001 1.91847 A21 1.89594 0.00000 -0.00002 0.00000 -0.00003 1.89592 A22 1.91131 0.00000 -0.00001 0.00001 -0.00001 1.91131 A23 1.92452 0.00000 -0.00004 -0.00001 -0.00006 1.92446 A24 1.89492 0.00000 0.00002 -0.00003 -0.00001 1.89491 A25 1.94959 -0.00001 -0.00005 -0.00005 -0.00010 1.94950 A26 1.92235 0.00001 0.00007 0.00006 0.00013 1.92248 A27 1.95678 0.00000 -0.00002 -0.00003 -0.00004 1.95674 A28 1.87779 0.00000 0.00000 0.00002 0.00002 1.87781 A29 1.88129 0.00000 0.00000 0.00000 -0.00001 1.88128 A30 1.87253 0.00000 0.00000 0.00000 0.00000 1.87253 A31 1.92664 0.00000 0.00002 0.00002 0.00004 1.92669 A32 1.94991 0.00000 0.00001 0.00000 0.00001 1.94992 A33 1.95524 0.00000 -0.00004 0.00000 -0.00003 1.95521 A34 1.87434 0.00000 0.00001 0.00001 0.00002 1.87436 A35 1.87650 0.00000 0.00000 -0.00002 -0.00002 1.87648 A36 1.87760 0.00000 0.00000 -0.00002 -0.00002 1.87758 A37 2.10231 -0.00001 -0.00006 -0.00003 -0.00009 2.10222 A38 2.13451 0.00001 0.00006 0.00003 0.00009 2.13460 A39 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 A40 2.12256 0.00000 0.00000 0.00000 0.00000 2.12257 A41 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A42 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A43 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A45 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A46 2.08763 0.00000 0.00000 0.00000 0.00000 2.08763 A47 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A48 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12105 0.00000 0.00000 0.00000 0.00000 2.12106 A53 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A54 2.07126 0.00000 0.00000 0.00000 -0.00001 2.07126 A55 1.94158 0.00000 0.00000 -0.00001 -0.00002 1.94156 A56 1.94602 0.00000 0.00001 0.00000 0.00001 1.94603 A57 1.94730 0.00000 0.00001 0.00000 0.00002 1.94732 A58 1.85807 0.00000 -0.00001 0.00000 -0.00001 1.85806 A59 1.88319 0.00000 -0.00001 0.00000 -0.00001 1.88319 A60 1.88385 0.00000 0.00000 0.00001 0.00000 1.88385 D1 -3.08822 -0.00083 -0.00001 0.00009 0.00008 -3.08814 D2 -0.04157 0.00083 0.00000 0.00001 0.00001 -0.04156 D3 0.07077 -0.00083 -0.00001 0.00007 0.00006 0.07084 D4 3.11742 0.00083 -0.00001 0.00000 -0.00001 3.11741 D5 2.12050 0.00000 -0.00002 -0.00004 -0.00005 2.12044 D6 -2.09141 0.00000 -0.00002 -0.00004 -0.00007 -2.09147 D7 0.01650 0.00000 -0.00001 -0.00003 -0.00004 0.01646 D8 -1.03785 0.00000 -0.00001 -0.00002 -0.00003 -1.03788 D9 1.03344 0.00000 -0.00002 -0.00003 -0.00005 1.03339 D10 3.14134 0.00000 -0.00001 -0.00002 -0.00002 3.14132 D11 1.57080 0.00327 0.00000 0.00000 0.00000 1.57080 D12 -0.45879 0.00169 0.00002 -0.00003 0.00000 -0.45879 D13 -2.68125 0.00170 0.00001 -0.00003 -0.00002 -2.68128 D14 -1.47621 0.00161 -0.00001 0.00008 0.00007 -1.47615 D15 2.77738 0.00003 0.00002 0.00005 0.00006 2.77744 D16 0.55492 0.00004 0.00000 0.00004 0.00004 0.55496 D17 1.06523 0.00037 0.00006 -0.00008 -0.00002 1.06521 D18 -3.13218 0.00037 0.00003 -0.00006 -0.00004 -3.13222 D19 -1.02905 0.00037 0.00003 -0.00004 -0.00001 -1.02906 D20 -0.98040 -0.00053 0.00007 -0.00006 0.00001 -0.98039 D21 1.10537 -0.00053 0.00004 -0.00005 -0.00001 1.10536 D22 -3.07468 -0.00053 0.00004 -0.00002 0.00002 -3.07467 D23 -2.99080 0.00017 0.00010 -0.00007 0.00002 -2.99078 D24 -0.90503 0.00017 0.00006 -0.00006 0.00001 -0.90502 D25 1.19810 0.00017 0.00006 -0.00003 0.00003 1.19814 D26 1.13685 0.00036 0.00002 0.00000 0.00002 1.13687 D27 -0.96817 0.00036 0.00000 -0.00003 -0.00003 -0.96820 D28 -3.03922 0.00036 0.00000 0.00000 0.00000 -3.03921 D29 -3.10561 -0.00052 0.00004 -0.00005 -0.00001 -3.10562 D30 1.07256 -0.00052 0.00002 -0.00008 -0.00006 1.07249 D31 -0.99849 -0.00052 0.00002 -0.00005 -0.00003 -0.99852 D32 -1.10223 0.00016 0.00000 -0.00001 -0.00001 -1.10223 D33 3.07594 0.00016 -0.00002 -0.00004 -0.00006 3.07588 D34 1.00489 0.00016 -0.00002 -0.00001 -0.00003 1.00487 D35 -3.11194 0.00000 -0.00017 0.00002 -0.00015 -3.11209 D36 -1.02626 0.00000 -0.00015 0.00005 -0.00010 -1.02636 D37 1.05746 0.00000 -0.00012 0.00008 -0.00004 1.05742 D38 -1.00260 0.00000 -0.00015 0.00005 -0.00010 -1.00270 D39 1.08307 0.00000 -0.00013 0.00008 -0.00005 1.08302 D40 -3.11639 0.00000 -0.00010 0.00011 0.00001 -3.11638 D41 1.08144 0.00000 -0.00016 0.00001 -0.00015 1.08129 D42 -3.11607 0.00000 -0.00014 0.00004 -0.00010 -3.11617 D43 -1.03235 0.00000 -0.00011 0.00007 -0.00004 -1.03239 D44 -3.09904 0.00000 -0.00008 0.00014 0.00006 -3.09898 D45 -1.01463 0.00000 -0.00005 0.00017 0.00012 -1.01451 D46 1.09353 0.00000 -0.00006 0.00015 0.00008 1.09361 D47 1.07481 0.00000 -0.00014 0.00009 -0.00006 1.07475 D48 -3.12397 0.00000 -0.00011 0.00012 0.00001 -3.12397 D49 -1.01581 0.00000 -0.00013 0.00009 -0.00004 -1.01585 D50 -1.02736 0.00000 -0.00010 0.00012 0.00002 -1.02734 D51 1.05704 0.00000 -0.00007 0.00015 0.00008 1.05713 D52 -3.11798 0.00000 -0.00008 0.00012 0.00004 -3.11794 D53 1.09368 0.00000 0.00009 0.00016 0.00026 1.09394 D54 -2.04674 0.00000 0.00013 0.00014 0.00027 -2.04647 D55 -3.08612 0.00000 0.00014 0.00020 0.00033 -3.08578 D56 0.05665 0.00000 0.00018 0.00017 0.00035 0.05700 D57 -0.99215 0.00000 0.00011 0.00018 0.00029 -0.99187 D58 2.15061 0.00000 0.00015 0.00015 0.00030 2.15091 D59 -3.13983 0.00000 0.00002 -0.00002 0.00000 -3.13983 D60 0.00316 0.00000 0.00005 -0.00005 0.00000 0.00316 D61 0.00065 0.00000 -0.00002 0.00000 -0.00001 0.00063 D62 -3.13955 0.00000 0.00001 -0.00002 -0.00001 -3.13957 D63 3.14108 0.00000 -0.00005 0.00005 0.00001 3.14109 D64 -0.00171 0.00000 -0.00003 0.00003 0.00000 -0.00171 D65 0.00063 0.00000 -0.00001 0.00003 0.00002 0.00065 D66 3.14102 0.00000 0.00001 0.00000 0.00002 3.14104 D67 -0.00115 0.00000 0.00001 0.00000 0.00001 -0.00114 D68 3.14144 0.00000 0.00001 -0.00001 0.00001 3.14145 D69 3.13906 0.00000 -0.00001 0.00002 0.00001 3.13907 D70 -0.00153 0.00000 -0.00001 0.00002 0.00001 -0.00152 D71 0.00037 0.00000 0.00001 -0.00003 -0.00001 0.00036 D72 -3.14087 0.00000 -0.00001 0.00000 0.00000 -3.14088 D73 3.14096 0.00000 0.00001 -0.00002 -0.00001 3.14096 D74 -0.00028 0.00000 -0.00001 0.00001 0.00000 -0.00028 D75 0.00088 0.00000 -0.00004 0.00005 0.00002 0.00090 D76 -3.14097 0.00000 -0.00001 0.00001 0.00000 -3.14097 D77 -3.14106 0.00000 -0.00002 0.00003 0.00001 -3.14105 D78 0.00027 0.00000 0.00001 -0.00002 0.00000 0.00027 D79 -0.00140 0.00000 0.00004 -0.00006 -0.00002 -0.00142 D80 3.14138 0.00000 0.00002 -0.00003 -0.00002 3.14136 D81 3.14045 0.00000 0.00001 -0.00001 -0.00001 3.14044 D82 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-5.288266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5032 -DE/DX = 0.0 ! ! R3 R(1,33) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5183 -DE/DX = 0.0 ! ! R5 R(2,34) 1.093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1045 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5447 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9186 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0962 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8928 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8967 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8953 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0965 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6296 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.7547 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6088 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.0295 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6052 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 116.1599 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2705 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.3373 -DE/DX = 0.0004 ! ! A9 A(2,3,9) 112.0639 -DE/DX = -0.0004 ! ! A10 A(4,3,5) 105.7055 -DE/DX = 0.0011 ! ! A11 A(4,3,9) 106.3575 -DE/DX = -0.0011 ! ! A12 A(5,3,9) 111.5493 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.7106 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.0262 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.349 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.1207 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.3317 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0969 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9207 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.9206 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6295 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.51 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2668 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.5708 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.7035 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1426 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1154 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5896 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.79 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.288 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.3886 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7218 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.0272 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3917 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5154 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5784 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4535 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2984 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2481 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6139 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8497 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5363 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9563 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9707 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.073 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6125 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1731 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2144 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0417 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0694 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8889 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5274 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.798 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6746 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.2444 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4988 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5722 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4593 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8991 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9366 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -176.9417 -DE/DX = -0.0008 ! ! D2 D(29,1,2,34) -2.3818 -DE/DX = 0.0008 ! ! D3 D(33,1,2,3) 4.0551 -DE/DX = -0.0008 ! ! D4 D(33,1,2,34) 178.6151 -DE/DX = 0.0008 ! ! D5 D(2,1,29,30) 121.4954 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.8287 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.9453 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4643 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2116 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9856 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 90.0002 -DE/DX = 0.0033 ! ! D12 D(1,2,3,5) -26.2868 -DE/DX = 0.0017 ! ! D13 D(1,2,3,9) -153.6246 -DE/DX = 0.0017 ! ! D14 D(34,2,3,4) -84.5808 -DE/DX = 0.0016 ! ! D15 D(34,2,3,5) 159.1322 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 31.7944 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 61.0334 -DE/DX = 0.0004 ! ! D18 D(2,3,5,7) -179.4606 -DE/DX = 0.0004 ! ! D19 D(2,3,5,8) -58.9601 -DE/DX = 0.0004 ! ! D20 D(4,3,5,6) -56.1727 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 63.3332 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -176.1663 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -171.3602 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -51.8543 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 68.6463 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 65.1365 -DE/DX = 0.0004 ! ! D27 D(2,3,9,14) -55.4721 -DE/DX = 0.0004 ! ! D28 D(2,3,9,18) -174.1343 -DE/DX = 0.0004 ! ! D29 D(4,3,9,10) -177.9385 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 61.453 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -57.2093 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -63.153 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 176.2385 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 57.5762 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) -178.3011 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.8006 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.5878 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.445 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.0555 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.5561 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.9617 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.5377 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.1493 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.5618 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.1342 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.6544 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.582 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.9904 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -58.2017 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.8634 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.5642 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.6472 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.6632 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.2695 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.8215 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.2458 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.8463 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 123.2211 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8989 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.181 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0371 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.883 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9709 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0982 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0362 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9672 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0661 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9912 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.855 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0877 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0213 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9587 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9639 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0161 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0505 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9644 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9695 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0156 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0804 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9879 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9345 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00857889 RMS(Int)= 0.00512740 Iteration 2 RMS(Cart)= 0.00012725 RMS(Int)= 0.00512723 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00512723 Iteration 1 RMS(Cart)= 0.00526777 RMS(Int)= 0.00311563 Iteration 2 RMS(Cart)= 0.00322165 RMS(Int)= 0.00346726 Iteration 3 RMS(Cart)= 0.00196554 RMS(Int)= 0.00396097 Iteration 4 RMS(Cart)= 0.00119743 RMS(Int)= 0.00433049 Iteration 5 RMS(Cart)= 0.00072884 RMS(Int)= 0.00457426 Iteration 6 RMS(Cart)= 0.00044339 RMS(Int)= 0.00472833 Iteration 7 RMS(Cart)= 0.00026965 RMS(Int)= 0.00482393 Iteration 8 RMS(Cart)= 0.00016395 RMS(Int)= 0.00488272 Iteration 9 RMS(Cart)= 0.00009968 RMS(Int)= 0.00491870 Iteration 10 RMS(Cart)= 0.00006059 RMS(Int)= 0.00494065 Iteration 11 RMS(Cart)= 0.00003683 RMS(Int)= 0.00495403 Iteration 12 RMS(Cart)= 0.00002239 RMS(Int)= 0.00496217 Iteration 13 RMS(Cart)= 0.00001361 RMS(Int)= 0.00496713 Iteration 14 RMS(Cart)= 0.00000827 RMS(Int)= 0.00497014 Iteration 15 RMS(Cart)= 0.00000503 RMS(Int)= 0.00497197 Iteration 16 RMS(Cart)= 0.00000306 RMS(Int)= 0.00497308 Iteration 17 RMS(Cart)= 0.00000186 RMS(Int)= 0.00497376 Iteration 18 RMS(Cart)= 0.00000113 RMS(Int)= 0.00497417 Iteration 19 RMS(Cart)= 0.00000069 RMS(Int)= 0.00497442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320740 -0.567344 0.309024 2 6 0 0.258539 0.431297 0.984862 3 6 0 1.336543 0.312978 2.047546 4 1 0 2.309703 0.452123 1.543955 5 6 0 1.372883 -1.061560 2.751461 6 1 0 1.586954 -1.873250 2.045690 7 1 0 2.152508 -1.088852 3.520368 8 1 0 0.413792 -1.289952 3.230696 9 14 0 1.236359 1.751341 3.313237 10 6 0 -0.375588 1.632736 4.298301 11 1 0 -0.476771 2.459544 5.011144 12 1 0 -1.236386 1.672550 3.620286 13 1 0 -0.447231 0.694896 4.860906 14 6 0 1.303569 3.415900 2.406477 15 1 0 1.290547 4.243472 3.125602 16 1 0 2.217258 3.515669 1.808432 17 1 0 0.449996 3.551422 1.732040 18 6 0 2.727233 1.637835 4.477909 19 6 0 4.036755 1.770222 3.976128 20 6 0 5.151510 1.688715 4.810955 21 6 0 4.982911 1.472280 6.180340 22 6 0 3.696725 1.338476 6.703892 23 6 0 2.586273 1.419968 5.860273 24 1 0 1.593811 1.312275 6.292046 25 1 0 3.556840 1.170364 7.768985 26 1 0 5.849048 1.408835 6.834193 27 1 0 6.150512 1.794669 4.395023 28 1 0 4.194840 1.941900 2.912479 29 6 0 -1.359086 -0.384279 -0.762428 30 1 0 -1.030354 -0.823410 -1.714613 31 1 0 -2.302219 -0.882937 -0.498721 32 1 0 -1.575134 0.675649 -0.937151 33 1 0 -0.055547 -1.599879 0.536549 34 1 0 -0.042180 1.446976 0.715525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337760 0.000000 3 C 2.558126 1.518351 0.000000 4 H 3.079545 2.126099 1.104539 0.000000 5 C 3.012989 2.567344 1.544724 2.151032 0.000000 6 H 2.891487 2.863736 2.200523 2.486255 1.096714 7 H 4.086765 3.510949 2.190920 2.511080 1.095344 8 H 3.098042 2.833826 2.195609 3.078052 1.096214 9 Si 4.101969 2.849558 1.918567 2.443439 2.871697 10 C 4.556061 3.581124 3.120746 4.023812 3.564981 11 H 5.594311 4.567867 4.083965 4.880120 4.574446 12 H 4.101217 3.274289 3.307856 4.286647 3.877950 13 H 4.725344 3.948583 3.353014 4.319929 3.293586 14 C 4.785804 3.467122 3.123787 3.246571 4.491265 15 H 5.802870 4.492270 4.075918 4.232566 5.318846 16 H 5.035936 3.745424 3.330175 3.076331 4.749031 17 H 4.425295 3.214049 3.372392 3.619329 4.813579 18 C 5.615385 4.444273 3.097730 3.191916 3.478738 19 C 6.156267 5.001531 3.624105 3.261221 4.076152 20 C 7.436578 6.337291 4.907449 4.503145 5.107206 21 C 8.170748 7.099038 5.632048 5.448195 5.586579 22 C 7.788871 6.734345 5.320119 5.416125 5.175145 23 C 6.573925 5.492308 4.162228 4.432135 4.158726 24 H 6.557058 5.543038 4.368130 4.878189 4.268447 25 H 8.585235 7.579534 6.196749 6.389227 5.909881 26 H 9.195074 8.150095 6.669002 6.436526 6.542752 27 H 8.009468 6.942862 5.557009 4.968182 5.803885 28 H 5.784871 4.635957 3.401669 2.765146 4.124335 29 C 1.503225 2.516922 3.955823 4.413500 4.502197 30 H 2.159683 3.243871 4.587746 4.837482 5.077212 31 H 2.162940 3.238164 4.599378 5.217733 4.909375 32 H 2.161363 2.667620 4.185429 4.614955 5.031358 33 H 1.090057 2.103642 2.807142 3.289375 2.689988 34 H 2.073722 1.092968 2.227355 2.684657 3.527066 6 7 8 9 10 6 H 0.000000 7 H 1.763464 0.000000 8 H 1.766575 1.774115 0.000000 9 Si 3.855808 2.991476 3.151649 0.000000 10 C 4.606275 3.795193 3.210141 1.892826 0.000000 11 H 5.641452 4.661184 4.245211 2.513812 1.096354 12 H 4.798260 4.372634 3.413398 2.492982 1.096478 13 H 4.319575 3.425995 2.708979 2.519093 1.095993 14 C 5.309010 4.717440 4.859638 1.896705 3.094874 15 H 6.218389 5.415949 5.603439 2.499772 3.311672 16 H 5.430840 4.912895 5.326286 2.517827 4.058045 17 H 5.551407 5.256311 5.068154 2.521675 3.308873 18 C 4.420819 2.946526 3.934398 1.895270 3.108019 19 C 4.796145 3.454332 4.800646 2.877846 4.426225 20 C 5.748073 4.286550 5.815123 4.192312 5.551104 21 C 6.310343 4.652530 6.099769 4.725971 5.681666 22 C 6.038639 4.290845 5.454299 4.209560 4.738901 23 C 5.137603 3.457960 4.356376 2.901631 3.355241 24 H 5.308404 3.709414 4.187588 3.032136 2.820681 25 H 6.774964 5.012679 6.043838 5.057257 5.265303 26 H 7.201894 5.557363 7.057666 5.813031 6.725099 27 H 6.308649 5.006371 6.616683 5.032001 6.528825 28 H 4.701889 3.704876 4.984220 2.991576 4.785905 29 C 4.333788 5.583015 4.461881 5.282827 5.535937 30 H 4.700250 6.132381 5.172939 6.086593 6.528132 31 H 4.751885 6.003338 4.631514 5.830264 5.749082 32 H 5.039150 6.072747 5.019000 5.208398 5.455721 33 H 2.247231 3.746976 2.752229 4.539790 4.970212 34 H 3.930308 4.371982 3.744966 2.911256 3.603048 11 12 13 14 15 11 H 0.000000 12 H 1.769423 0.000000 13 H 1.771277 1.765704 0.000000 14 C 3.296744 3.311189 4.061205 0.000000 15 H 3.140236 3.638646 4.315500 1.096442 0.000000 16 H 4.316312 4.313648 4.936988 1.096557 1.767321 17 H 3.578214 3.152700 4.330653 1.096274 1.768466 18 C 3.350401 4.055490 3.333623 3.078825 3.268355 19 C 4.681702 5.286036 4.695241 3.555610 3.792363 20 C 5.684347 6.497936 5.686481 4.855032 4.926889 21 C 5.670083 6.728569 5.641956 5.617585 5.535746 22 C 4.641148 5.827162 4.580738 5.339538 5.199313 23 C 3.344245 4.437799 3.275149 4.190201 4.138781 24 H 2.691514 3.908723 2.568106 4.427993 4.325535 25 H 5.053483 6.359160 4.971476 6.235075 6.011746 26 H 6.666594 7.784736 6.636768 6.655400 6.524472 27 H 6.688986 7.428418 6.704979 5.484119 5.588141 28 H 5.147455 5.483772 5.186540 3.284533 3.711815 29 C 6.496148 4.842911 5.798102 5.618990 6.599501 30 H 7.504668 5.893506 6.773679 6.356282 7.381569 31 H 6.697988 4.963137 5.886946 6.318377 7.233516 32 H 6.306417 4.677477 5.906776 5.193819 6.119432 33 H 6.056264 4.648936 4.911158 5.522849 6.531456 34 H 4.434693 3.148753 4.232478 2.923529 3.924923 16 17 18 19 20 16 H 0.000000 17 H 1.769273 0.000000 18 C 3.303398 4.048137 0.000000 19 C 3.325065 4.590582 1.408601 0.000000 20 C 4.578509 5.920610 2.447575 1.395084 0.000000 21 C 5.562181 6.682628 2.830859 2.417133 1.396597 22 C 5.558284 6.337010 2.446330 2.782575 2.412940 23 C 4.576631 5.113617 1.406509 2.403452 2.784553 24 H 5.034523 5.207278 2.163730 3.397229 3.872023 25 H 6.543938 7.194902 3.426071 3.869872 3.400236 26 H 6.548810 7.731261 3.917938 3.403460 2.158328 27 H 5.012263 6.532498 3.427871 2.155003 1.087304 28 H 2.757989 4.243566 2.167232 1.088950 2.140918 29 C 5.882954 4.998489 6.946084 7.497392 8.817469 30 H 6.464243 5.762813 7.650132 8.049041 9.333234 31 H 6.715382 5.675784 7.511094 8.200373 9.506005 32 H 5.475964 4.415405 6.982768 7.538681 8.905884 33 H 5.740397 5.312313 5.810420 6.319432 7.496588 34 H 3.252537 2.388354 4.675640 5.231991 6.618565 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418482 1.396939 0.000000 24 H 3.394714 2.143024 1.087660 0.000000 25 H 2.156067 1.087314 2.155803 2.460685 0.000000 26 H 1.087079 2.157411 3.405047 4.290721 2.486951 27 H 2.157448 3.400009 3.871842 4.959327 4.301222 28 H 3.394188 3.871311 3.398439 4.310829 4.958625 29 C 9.584872 9.180144 7.917154 7.833486 9.968363 30 H 10.186257 9.893950 8.688592 8.692179 10.721759 31 H 10.160218 9.633257 8.344910 8.130960 10.339225 32 H 9.710884 9.306846 8.004767 7.918888 10.118236 33 H 8.165574 7.794203 6.666387 6.657835 8.545860 34 H 7.424041 7.060576 5.777363 5.813105 7.923431 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.289568 2.458509 0.000000 29 C 10.624552 9.367026 7.054229 0.000000 30 H 11.197820 9.785030 7.507301 1.098888 0.000000 31 H 11.201205 10.127535 7.863063 1.098955 1.760561 32 H 10.772642 9.453565 7.050932 1.095743 1.774376 33 H 9.142041 8.057663 6.021214 2.205502 2.573107 34 H 8.493887 7.211729 4.798322 2.696680 3.469396 31 32 33 34 31 H 0.000000 32 H 1.774842 0.000000 33 H 2.575524 3.107888 0.000000 34 H 3.465640 2.382484 3.052136 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2316261 0.2922971 0.2832672 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1868586635 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006242 -0.003563 -0.003824 Rot= 1.000000 -0.000024 0.000221 -0.000244 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939463098 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002483918 -0.000307991 0.002657604 2 6 0.002838661 0.000169904 -0.001954060 3 6 -0.002180941 -0.001562885 0.001020754 4 1 0.000176290 0.000817410 0.000408165 5 6 0.001249121 0.000630421 -0.001836964 6 1 -0.000040789 -0.000173622 -0.000108570 7 1 -0.000017554 0.000047307 -0.000049651 8 1 0.000004920 0.000360835 -0.000175601 9 14 -0.000960675 -0.000126813 0.000970264 10 6 0.000025314 0.000272584 0.000177664 11 1 -0.000092680 -0.000023029 0.000058209 12 1 0.000038185 -0.000016616 -0.000022521 13 1 0.000016522 -0.000010981 0.000001958 14 6 0.000057341 -0.000060730 -0.000088860 15 1 0.000023637 -0.000052281 0.000023837 16 1 0.000009822 0.000058742 -0.000024291 17 1 0.000035584 0.000056860 0.000061404 18 6 0.000031822 0.000032395 -0.000034817 19 6 -0.000001187 -0.000011624 0.000038991 20 6 0.000012624 0.000002820 -0.000008821 21 6 0.000002385 0.000002082 -0.000009713 22 6 -0.000005605 -0.000002000 -0.000007788 23 6 -0.000008061 -0.000018108 0.000016802 24 1 0.000004730 0.000004463 0.000001158 25 1 -0.000001901 -0.000000417 -0.000001138 26 1 -0.000002092 0.000005111 -0.000002094 27 1 -0.000002551 0.000005286 0.000002914 28 1 0.000025267 0.000019340 -0.000006231 29 6 0.000057679 -0.000021830 -0.000096160 30 1 -0.000046173 0.000038280 0.000002772 31 1 0.000035759 0.000012581 0.000010091 32 1 -0.000002120 -0.000022979 -0.000004196 33 1 0.000260106 0.000048465 -0.000060186 34 1 0.000940478 -0.000172980 -0.000960926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838661 RMS 0.000655685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186296 RMS 0.000353471 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00093 0.00095 0.00155 0.00235 0.00254 Eigenvalues --- 0.00314 0.00994 0.01283 0.01936 0.02008 Eigenvalues --- 0.02087 0.02134 0.02145 0.02340 0.02430 Eigenvalues --- 0.02464 0.02591 0.02647 0.02876 0.03136 Eigenvalues --- 0.03290 0.03709 0.03955 0.04637 0.05097 Eigenvalues --- 0.05303 0.05345 0.05379 0.05551 0.05594 Eigenvalues --- 0.07104 0.07156 0.08488 0.09097 0.11984 Eigenvalues --- 0.12231 0.12777 0.13573 0.14024 0.14334 Eigenvalues --- 0.14540 0.15091 0.15467 0.15798 0.15921 Eigenvalues --- 0.15978 0.15988 0.16007 0.16013 0.16101 Eigenvalues --- 0.16223 0.16321 0.16484 0.16781 0.17347 Eigenvalues --- 0.17577 0.17782 0.18717 0.19661 0.19875 Eigenvalues --- 0.20123 0.21647 0.21989 0.22012 0.23460 Eigenvalues --- 0.27884 0.32082 0.33098 0.33789 0.33843 Eigenvalues --- 0.33872 0.33969 0.34009 0.34013 0.34074 Eigenvalues --- 0.34110 0.34120 0.34176 0.34428 0.34456 Eigenvalues --- 0.34584 0.34923 0.35097 0.35126 0.35127 Eigenvalues --- 0.35152 0.35280 0.35885 0.41164 0.41385 Eigenvalues --- 0.43743 0.45573 0.45972 0.46361 0.59401 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.26224305D-04 EMin= 9.29369704D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02592746 RMS(Int)= 0.00066675 Iteration 2 RMS(Cart)= 0.00079623 RMS(Int)= 0.00006379 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00006379 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000272 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52800 -0.00014 0.00000 0.00014 0.00014 2.52814 R2 2.84068 0.00003 0.00000 0.00003 0.00003 2.84071 R3 2.05991 0.00000 0.00000 -0.00040 -0.00040 2.05951 R4 2.86927 -0.00087 0.00000 -0.00382 -0.00382 2.86544 R5 2.06541 -0.00018 0.00000 -0.00004 -0.00004 2.06537 R6 2.08728 0.00007 0.00000 0.00011 0.00011 2.08738 R7 2.91910 -0.00173 0.00000 -0.00177 -0.00177 2.91734 R8 3.62557 0.00089 0.00000 0.00160 0.00160 3.62717 R9 2.07249 0.00019 0.00000 0.00030 0.00030 2.07279 R10 2.06990 -0.00005 0.00000 -0.00021 -0.00021 2.06969 R11 2.07154 -0.00015 0.00000 0.00010 0.00010 2.07164 R12 3.57692 0.00010 0.00000 -0.00030 -0.00030 3.57663 R13 3.58425 0.00002 0.00000 -0.00009 -0.00009 3.58417 R14 3.58154 0.00004 0.00000 0.00009 0.00009 3.58163 R15 2.07181 0.00003 0.00000 -0.00005 -0.00005 2.07176 R16 2.07204 -0.00002 0.00000 -0.00008 -0.00008 2.07196 R17 2.07113 0.00001 0.00000 0.00002 0.00002 2.07115 R18 2.07198 -0.00003 0.00000 0.00000 0.00000 2.07197 R19 2.07219 0.00003 0.00000 0.00001 0.00001 2.07220 R20 2.07166 -0.00006 0.00000 -0.00002 -0.00002 2.07164 R21 2.66187 0.00003 0.00000 0.00002 0.00002 2.66189 R22 2.65792 0.00001 0.00000 -0.00002 -0.00002 2.65789 R23 2.63633 0.00000 0.00000 -0.00002 -0.00002 2.63631 R24 2.05782 0.00001 0.00000 -0.00002 -0.00002 2.05780 R25 2.63919 -0.00001 0.00000 0.00000 0.00000 2.63918 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63634 0.00000 0.00000 -0.00001 -0.00001 2.63633 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63983 -0.00001 0.00000 0.00002 0.00002 2.63985 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05538 0.00000 0.00000 0.00003 0.00003 2.05541 R32 2.07660 -0.00003 0.00000 -0.00005 -0.00005 2.07655 R33 2.07672 -0.00003 0.00000 -0.00010 -0.00010 2.07662 R34 2.07065 -0.00002 0.00000 -0.00005 -0.00005 2.07060 A1 2.17522 0.00007 0.00000 -0.00045 -0.00045 2.17477 A2 2.09014 -0.00018 0.00000 -0.00004 -0.00004 2.09010 A3 2.01770 0.00011 0.00000 0.00047 0.00047 2.01817 A4 2.21787 -0.00052 0.00000 0.00221 0.00189 2.21976 A5 2.03765 0.00021 0.00000 0.00000 -0.00032 2.03733 A6 2.02665 0.00034 0.00000 -0.00419 -0.00450 2.02215 A7 1.87194 0.00023 0.00000 -0.00184 -0.00237 1.86957 A8 1.98775 -0.00051 0.00000 -0.00726 -0.00734 1.98041 A9 1.94575 0.00024 0.00000 0.00882 0.00876 1.95451 A10 1.87458 -0.00036 0.00000 -0.02967 -0.02975 1.84483 A11 1.82590 0.00000 0.00000 0.03209 0.03209 1.85798 A12 1.94735 0.00040 0.00000 -0.00052 -0.00042 1.94693 A13 1.94971 0.00017 0.00000 -0.00136 -0.00136 1.94835 A14 1.93778 0.00002 0.00000 0.00023 0.00023 1.93801 A15 1.94338 -0.00056 0.00000 0.00085 0.00085 1.94423 A16 1.86960 0.00001 0.00000 0.00065 0.00065 1.87024 A17 1.87330 0.00016 0.00000 0.00001 0.00001 1.87331 A18 1.88668 0.00022 0.00000 -0.00037 -0.00037 1.88631 A19 1.91858 0.00025 0.00000 -0.00048 -0.00048 1.91810 A20 1.91847 -0.00006 0.00000 0.00122 0.00122 1.91969 A21 1.89592 -0.00011 0.00000 -0.00041 -0.00041 1.89550 A22 1.91130 -0.00005 0.00000 0.00001 0.00001 1.91132 A23 1.92446 -0.00005 0.00000 0.00007 0.00007 1.92454 A24 1.89491 0.00001 0.00000 -0.00041 -0.00041 1.89450 A25 1.94950 0.00017 0.00000 -0.00019 -0.00019 1.94930 A26 1.92248 -0.00008 0.00000 -0.00042 -0.00042 1.92206 A27 1.95674 -0.00005 0.00000 0.00009 0.00009 1.95683 A28 1.87781 -0.00003 0.00000 0.00058 0.00058 1.87839 A29 1.88128 -0.00005 0.00000 0.00001 0.00001 1.88129 A30 1.87253 0.00003 0.00000 -0.00003 -0.00003 1.87250 A31 1.92669 -0.00011 0.00000 -0.00064 -0.00064 1.92605 A32 1.94992 0.00008 0.00000 0.00078 0.00078 1.95070 A33 1.95521 0.00008 0.00000 -0.00015 -0.00015 1.95506 A34 1.87436 -0.00001 0.00000 -0.00008 -0.00008 1.87428 A35 1.87648 0.00000 0.00000 -0.00025 -0.00025 1.87623 A36 1.87758 -0.00004 0.00000 0.00032 0.00032 1.87790 A37 2.10222 0.00005 0.00000 -0.00013 -0.00013 2.10209 A38 2.13460 -0.00003 0.00000 0.00016 0.00016 2.13476 A39 2.04636 -0.00002 0.00000 -0.00003 -0.00003 2.04633 A40 2.12257 0.00001 0.00000 0.00003 0.00003 2.12260 A41 2.09177 0.00002 0.00000 0.00002 0.00002 2.09179 A42 2.06885 -0.00003 0.00000 -0.00005 -0.00005 2.06879 A43 2.09363 -0.00001 0.00000 0.00000 0.00000 2.09363 A44 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A45 2.09567 0.00000 0.00000 -0.00001 -0.00001 2.09566 A46 2.08763 0.00000 0.00000 -0.00003 -0.00003 2.08760 A47 2.09742 0.00000 0.00000 0.00001 0.00001 2.09743 A48 2.09814 0.00000 0.00000 0.00002 0.00002 2.09815 A49 2.09513 0.00001 0.00000 0.00003 0.00003 2.09516 A50 2.09561 0.00000 0.00000 0.00001 0.00001 2.09562 A51 2.09245 -0.00001 0.00000 -0.00004 -0.00004 2.09241 A52 2.12106 0.00000 0.00000 -0.00001 -0.00001 2.12105 A53 2.09087 0.00000 0.00000 0.00010 0.00010 2.09097 A54 2.07126 0.00000 0.00000 -0.00009 -0.00009 2.07117 A55 1.94154 0.00008 0.00000 -0.00001 -0.00001 1.94154 A56 1.94605 -0.00004 0.00000 0.00019 0.00019 1.94624 A57 1.94728 0.00000 0.00000 0.00018 0.00018 1.94745 A58 1.85806 -0.00001 0.00000 -0.00007 -0.00007 1.85799 A59 1.88322 -0.00004 0.00000 -0.00020 -0.00020 1.88302 A60 1.88386 0.00000 0.00000 -0.00012 -0.00012 1.88374 D1 -3.11035 -0.00044 0.00000 0.02491 0.02495 -3.08540 D2 -0.01934 0.00039 0.00000 -0.02441 -0.02444 -0.04378 D3 0.04862 -0.00055 0.00000 0.02675 0.02678 0.07541 D4 3.13963 0.00028 0.00000 -0.02257 -0.02260 3.11703 D5 2.12045 -0.00005 0.00000 0.00127 0.00127 2.12171 D6 -2.09147 -0.00004 0.00000 0.00130 0.00130 -2.09016 D7 0.01646 -0.00006 0.00000 0.00141 0.00141 0.01786 D8 -1.03788 0.00005 0.00000 -0.00051 -0.00051 -1.03838 D9 1.03340 0.00006 0.00000 -0.00047 -0.00047 1.03293 D10 3.14132 0.00004 0.00000 -0.00037 -0.00037 3.14095 D11 1.65806 0.00159 0.00000 0.00000 0.00001 1.65807 D12 -0.41356 0.00219 0.00000 0.04254 0.04253 -0.37103 D13 -2.63604 0.00185 0.00000 0.04174 0.04175 -2.59429 D14 -1.43323 0.00077 0.00000 0.04895 0.04892 -1.38431 D15 2.77833 0.00137 0.00000 0.09148 0.09145 2.86978 D16 0.55586 0.00103 0.00000 0.09069 0.09066 0.64652 D17 1.07523 -0.00026 0.00000 -0.00895 -0.00887 1.06636 D18 -3.12220 -0.00012 0.00000 -0.00888 -0.00880 -3.13101 D19 -1.01905 -0.00020 0.00000 -0.00861 -0.00853 -1.02758 D20 -0.99489 0.00000 0.00000 0.01773 0.01765 -0.97724 D21 1.09086 0.00014 0.00000 0.01780 0.01771 1.10858 D22 -3.08916 0.00006 0.00000 0.01807 0.01798 -3.07118 D23 -2.98631 -0.00001 0.00000 -0.00332 -0.00331 -2.98962 D24 -0.90056 0.00013 0.00000 -0.00325 -0.00324 -0.90380 D25 1.20260 0.00005 0.00000 -0.00299 -0.00298 1.19962 D26 1.14627 -0.00021 0.00000 -0.00476 -0.00484 1.14143 D27 -0.95880 -0.00027 0.00000 -0.00525 -0.00533 -0.96413 D28 -3.02981 -0.00018 0.00000 -0.00522 -0.00531 -3.03512 D29 -3.11934 0.00018 0.00000 0.01531 0.01541 -3.10394 D30 1.05878 0.00012 0.00000 0.01482 0.01492 1.07369 D31 -1.01224 0.00021 0.00000 0.01485 0.01494 -0.99729 D32 -1.09790 -0.00004 0.00000 -0.00175 -0.00176 -1.09966 D33 3.08022 -0.00010 0.00000 -0.00223 -0.00225 3.07797 D34 1.00920 -0.00002 0.00000 -0.00221 -0.00222 1.00698 D35 -3.11209 -0.00002 0.00000 0.00292 0.00292 -3.10917 D36 -1.02636 0.00001 0.00000 0.00324 0.00324 -1.02312 D37 1.05742 -0.00004 0.00000 0.00299 0.00299 1.06040 D38 -1.00270 0.00004 0.00000 0.00414 0.00414 -0.99856 D39 1.08303 0.00006 0.00000 0.00446 0.00446 1.08749 D40 -3.11638 0.00001 0.00000 0.00420 0.00420 -3.11218 D41 1.08129 -0.00001 0.00000 0.00369 0.00369 1.08498 D42 -3.11617 0.00001 0.00000 0.00401 0.00401 -3.11216 D43 -1.03239 -0.00003 0.00000 0.00376 0.00376 -1.02863 D44 -3.09898 0.00015 0.00000 0.00723 0.00723 -3.09175 D45 -1.01451 0.00012 0.00000 0.00721 0.00721 -1.00730 D46 1.09361 0.00018 0.00000 0.00808 0.00808 1.10168 D47 1.07475 -0.00009 0.00000 0.00705 0.00705 1.08180 D48 -3.12397 -0.00012 0.00000 0.00703 0.00703 -3.11694 D49 -1.01585 -0.00007 0.00000 0.00789 0.00789 -1.00795 D50 -1.02734 -0.00001 0.00000 0.00720 0.00720 -1.02014 D51 1.05713 -0.00004 0.00000 0.00718 0.00718 1.06431 D52 -3.11794 0.00002 0.00000 0.00804 0.00804 -3.10990 D53 1.09394 -0.00011 0.00000 0.00218 0.00218 1.09612 D54 -2.04647 -0.00011 0.00000 0.00200 0.00200 -2.04447 D55 -3.08578 0.00010 0.00000 0.00137 0.00137 -3.08441 D56 0.05700 0.00011 0.00000 0.00119 0.00119 0.05819 D57 -0.99187 0.00002 0.00000 0.00118 0.00118 -0.99068 D58 2.15091 0.00002 0.00000 0.00100 0.00100 2.15191 D59 -3.13983 0.00001 0.00000 -0.00011 -0.00011 -3.13994 D60 0.00316 0.00001 0.00000 -0.00021 -0.00021 0.00295 D61 0.00063 0.00000 0.00000 0.00006 0.00006 0.00070 D62 -3.13957 0.00001 0.00000 -0.00003 -0.00003 -3.13960 D63 3.14109 -0.00001 0.00000 0.00030 0.00030 3.14139 D64 -0.00171 -0.00001 0.00000 0.00009 0.00009 -0.00162 D65 0.00065 0.00000 0.00000 0.00012 0.00012 0.00077 D66 3.14104 0.00000 0.00000 -0.00009 -0.00009 3.14095 D67 -0.00114 0.00000 0.00000 0.00006 0.00006 -0.00108 D68 3.14145 0.00000 0.00000 -0.00004 -0.00004 3.14140 D69 3.13907 0.00000 0.00000 0.00016 0.00016 3.13923 D70 -0.00152 0.00000 0.00000 0.00005 0.00005 -0.00147 D71 0.00036 0.00000 0.00000 -0.00037 -0.00037 -0.00001 D72 -3.14088 0.00000 0.00000 -0.00010 -0.00010 -3.14098 D73 3.14096 0.00000 0.00000 -0.00026 -0.00026 3.14069 D74 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D75 0.00090 0.00000 0.00000 0.00055 0.00055 0.00145 D76 -3.14097 0.00000 0.00000 0.00010 0.00010 -3.14087 D77 -3.14105 0.00000 0.00000 0.00028 0.00028 -3.14077 D78 0.00027 0.00000 0.00000 -0.00017 -0.00017 0.00010 D79 -0.00142 0.00000 0.00000 -0.00043 -0.00043 -0.00185 D80 3.14136 0.00000 0.00000 -0.00022 -0.00022 3.14114 D81 3.14044 0.00000 0.00000 0.00003 0.00003 3.14047 D82 0.00004 0.00000 0.00000 0.00023 0.00023 0.00027 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.134046 0.001800 NO RMS Displacement 0.026006 0.001200 NO Predicted change in Energy=-2.191928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341997 -0.571861 0.333781 2 6 0 0.259879 0.433468 0.979426 3 6 0 1.336693 0.326145 2.041595 4 1 0 2.309890 0.431260 1.529763 5 6 0 1.377765 -1.050762 2.738535 6 1 0 1.589574 -1.858055 2.026814 7 1 0 2.160769 -1.080954 3.503731 8 1 0 0.421335 -1.283418 3.221145 9 14 0 1.234829 1.758358 3.315386 10 6 0 -0.376677 1.631512 4.299841 11 1 0 -0.480477 2.455927 5.015036 12 1 0 -1.237207 1.670193 3.621491 13 1 0 -0.445334 0.691826 4.859751 14 6 0 1.299982 3.428792 2.419441 15 1 0 1.293339 4.251067 3.144700 16 1 0 2.209833 3.531384 1.816041 17 1 0 0.441956 3.570929 1.752071 18 6 0 2.726147 1.639826 4.479063 19 6 0 4.035245 1.778775 3.977921 20 6 0 5.150411 1.693937 4.811850 21 6 0 4.982699 1.467355 6.179700 22 6 0 3.696947 1.327257 6.702653 23 6 0 2.586070 1.411941 5.859889 24 1 0 1.594006 1.298977 6.291264 25 1 0 3.557709 1.151325 7.766565 26 1 0 5.849157 1.401186 6.832852 27 1 0 6.149053 1.805093 4.396417 28 1 0 4.192692 1.958248 2.915474 29 6 0 -1.356719 -0.397065 -0.761445 30 1 0 -1.028822 -0.885403 -1.689619 31 1 0 -2.320620 -0.852024 -0.494075 32 1 0 -1.533073 0.661582 -0.982258 33 1 0 -0.116492 -1.602392 0.607483 34 1 0 0.015311 1.446200 0.649128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337833 0.000000 3 C 2.557546 1.516328 0.000000 4 H 3.077195 2.122597 1.104596 0.000000 5 C 2.994957 2.558725 1.543789 2.127528 0.000000 6 H 2.872564 2.848893 2.198839 2.450893 1.096873 7 H 4.070823 3.504137 2.190176 2.491099 1.095232 8 H 3.070156 2.828263 2.195429 3.060642 1.096266 9 Si 4.099545 2.857021 1.919415 2.470909 2.871296 10 C 4.537145 3.586875 3.120784 4.041235 3.565156 11 H 5.576812 4.574344 4.084046 4.902301 4.575193 12 H 4.078878 3.278913 3.305677 4.300253 3.875731 13 H 4.700211 3.952341 3.354303 4.329893 3.295431 14 C 4.801177 3.482446 3.125786 3.285825 4.491579 15 H 5.816892 4.508938 4.077222 4.269933 5.318035 16 H 5.054261 3.754907 3.329686 3.114922 4.747567 17 H 4.448464 3.236324 3.378313 3.660071 4.817559 18 C 5.611455 4.448059 3.097997 3.214385 3.476613 19 C 6.161615 5.005419 3.625145 3.284224 4.074870 20 C 7.439992 6.339839 4.908117 4.520510 5.105376 21 C 8.166122 7.100479 5.632018 5.462537 5.583733 22 C 7.777034 6.735550 5.319632 5.430058 5.171829 23 C 6.561014 5.494314 4.161642 4.448370 4.155449 24 H 6.537564 5.544784 4.367185 4.892578 4.264965 25 H 8.568742 7.579991 6.195895 6.401035 5.906135 26 H 9.190279 8.151019 6.668897 6.449025 6.539789 27 H 8.018021 6.945470 5.557993 4.984406 5.802558 28 H 5.799138 4.641148 3.403551 2.792281 4.124229 29 C 1.503241 2.516705 3.954053 4.402246 4.489385 30 H 2.159672 3.244067 4.580990 4.821308 5.042573 31 H 2.163050 3.237695 4.603655 5.213862 4.916026 32 H 2.161481 2.667380 4.182315 4.596918 5.024877 33 H 1.089844 2.103503 2.808501 3.297524 2.660542 34 H 2.073568 1.092949 2.222508 2.659081 3.529408 6 7 8 9 10 6 H 0.000000 7 H 1.763925 0.000000 8 H 1.766753 1.773831 0.000000 9 Si 3.855476 2.992412 3.150088 0.000000 10 C 4.605418 3.798671 3.208929 1.892669 0.000000 11 H 5.641367 4.665807 4.244292 2.513502 1.096330 12 H 4.793977 4.373662 3.410991 2.492476 1.096433 13 H 4.320680 3.431226 2.708825 2.519028 1.096004 14 C 5.309310 4.717463 4.860008 1.896659 3.094722 15 H 6.217620 5.414036 5.603281 2.499232 3.314419 16 H 5.429106 4.911656 5.324975 2.518390 4.058178 17 H 5.555751 5.259529 5.071813 2.521511 3.304940 18 C 4.420463 2.945092 3.929360 1.895315 3.108007 19 C 4.797359 3.452038 4.796883 2.877794 4.426102 20 C 5.749141 4.283591 5.810262 4.192295 5.551104 21 C 6.310159 4.649513 6.093097 4.726045 5.681877 22 C 6.037442 4.288639 5.446665 4.209686 4.739251 23 C 5.135984 3.456427 4.349023 2.901784 3.355567 24 H 5.305884 3.708859 4.179660 3.032473 2.821337 25 H 6.773083 5.010615 6.035367 5.057396 5.265753 26 H 7.201715 5.554122 7.050729 5.813103 6.725341 27 H 6.310509 5.003256 6.612633 5.031939 6.528753 28 H 4.704265 3.702905 4.982466 2.991461 4.785642 29 C 4.311557 5.570651 4.450632 5.289851 5.540056 30 H 4.649078 6.097755 5.135852 6.096200 6.529454 31 H 4.759895 6.009801 4.637594 5.828147 5.738335 32 H 5.015377 6.066712 5.027060 5.228187 5.493503 33 H 2.233949 3.721031 2.687421 4.522549 4.915215 34 H 3.910809 4.374730 3.772392 2.948491 3.676370 11 12 13 14 15 11 H 0.000000 12 H 1.769742 0.000000 13 H 1.771271 1.765659 0.000000 14 C 3.294482 3.312842 4.061062 0.000000 15 H 3.141195 3.645807 4.316548 1.096440 0.000000 16 H 4.316011 4.313440 4.937325 1.096561 1.767270 17 H 3.569462 3.150733 4.328302 1.096264 1.768293 18 C 3.351973 4.055185 3.331954 3.078374 3.263747 19 C 4.682509 5.285602 4.694110 3.554305 3.784777 20 C 5.685844 6.497629 5.684970 4.853777 4.918873 21 C 5.672743 6.728507 5.639792 5.616866 5.529164 22 C 4.644655 5.827267 4.578051 5.339269 5.194712 23 C 3.347744 4.437856 3.272346 4.190273 4.135703 24 H 2.696437 3.909125 2.564521 4.428722 4.325055 25 H 5.057652 6.359409 4.968406 6.235056 6.008112 26 H 6.669423 7.784714 6.634526 6.654651 6.517651 27 H 6.690064 7.428025 6.703730 5.482548 5.579207 28 H 5.147267 5.483178 5.186071 3.282731 3.703487 29 C 6.501931 4.847471 5.797772 5.640327 6.624645 30 H 7.511163 5.897659 6.761831 6.396873 7.426062 31 H 6.684233 4.947044 5.879084 6.318443 7.234841 32 H 6.347848 4.722218 5.942488 5.220652 6.156687 33 H 6.002414 4.588035 4.842867 5.531944 6.533612 34 H 4.508493 3.233252 4.302397 2.952128 3.965919 16 17 18 19 20 16 H 0.000000 17 H 1.769476 0.000000 18 C 3.307000 4.047613 0.000000 19 C 3.328286 4.591073 1.408612 0.000000 20 C 4.582366 5.920717 2.447598 1.395074 0.000000 21 C 5.566912 6.681861 2.830890 2.417122 1.396596 22 C 5.563152 6.335400 2.446326 2.782531 2.412913 23 C 4.581080 5.112007 1.406497 2.403430 2.784556 24 H 5.038899 5.205119 2.163792 3.397265 3.872038 25 H 6.549059 7.192812 3.426047 3.869826 3.400216 26 H 6.553687 7.730456 3.917968 3.403451 2.158332 27 H 5.015563 6.533123 3.427891 2.154998 1.087302 28 H 2.759572 4.245264 2.167247 1.088942 2.140871 29 C 5.898851 5.029709 6.948499 7.501277 8.819107 30 H 6.502810 5.819562 7.650438 8.053796 9.333006 31 H 6.713859 5.677984 7.510743 8.204686 9.510576 32 H 5.484121 4.454390 6.994564 7.540402 8.905414 33 H 5.764378 5.327775 5.794972 6.326853 7.502183 34 H 3.244319 2.431662 4.696224 5.229851 6.615049 21 22 23 24 25 21 C 0.000000 22 C 1.395086 0.000000 23 C 2.418508 1.396951 0.000000 24 H 3.394707 2.142989 1.087675 0.000000 25 H 2.156064 1.087312 2.155787 2.460578 0.000000 26 H 1.087077 2.157412 3.405072 4.290697 2.486963 27 H 2.157440 3.399982 3.871843 4.959340 4.301206 28 H 3.394150 3.871258 3.398421 4.310890 4.958569 29 C 9.583516 9.177450 7.915816 7.830967 9.963738 30 H 10.178410 9.882256 8.679879 8.680163 10.705323 31 H 10.161558 9.630850 8.341103 8.123542 10.334715 32 H 9.715873 9.319554 8.021555 7.942859 10.133992 33 H 8.153202 7.763779 6.631577 6.606748 8.505008 34 H 7.433883 7.086167 5.810508 5.860687 7.955717 26 27 28 29 30 26 H 0.000000 27 H 2.487829 0.000000 28 H 4.289527 2.458454 0.000000 29 C 10.622227 9.369614 7.061388 0.000000 30 H 11.187832 9.787773 7.520468 1.098861 0.000000 31 H 11.202949 10.134720 7.870571 1.098900 1.760449 32 H 10.775912 9.447371 7.046846 1.095716 1.774201 33 H 9.130481 8.076140 6.047649 2.205661 2.573537 34 H 8.501425 7.196789 4.780066 2.696259 3.463571 31 32 33 34 31 H 0.000000 32 H 1.774699 0.000000 33 H 2.575783 3.107982 0.000000 34 H 3.470637 2.382129 3.051724 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298224 0.2923263 0.2832717 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1276129139 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004757 0.005826 0.002263 Rot= 1.000000 -0.000479 -0.000348 -0.000407 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939669890 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003108332 -0.000173111 0.003101234 2 6 0.004823498 0.001211935 -0.004604697 3 6 -0.001426754 -0.005427510 0.000906540 4 1 -0.000157494 0.004405236 0.000648775 5 6 -0.000015626 -0.000031070 -0.000031446 6 1 -0.000035798 0.000011428 -0.000048264 7 1 -0.000018683 0.000031617 0.000008953 8 1 0.000010384 -0.000021563 0.000055787 9 14 0.000011945 0.000020333 -0.000013537 10 6 0.000008323 -0.000036192 0.000000529 11 1 -0.000010282 0.000000333 0.000005145 12 1 0.000008747 0.000001662 -0.000005001 13 1 -0.000006776 0.000004389 0.000006496 14 6 -0.000036958 0.000003039 -0.000018433 15 1 0.000015184 0.000003585 0.000004601 16 1 0.000006375 -0.000001338 0.000007043 17 1 -0.000007406 -0.000040087 -0.000005764 18 6 0.000016700 0.000005813 -0.000022484 19 6 -0.000004069 -0.000008007 0.000012143 20 6 0.000003132 -0.000017057 -0.000001884 21 6 -0.000005157 0.000037045 0.000006090 22 6 -0.000004324 -0.000045289 -0.000007138 23 6 -0.000005326 0.000019191 0.000021077 24 1 0.000006613 0.000008820 0.000000681 25 1 -0.000000042 0.000002708 0.000002475 26 1 -0.000001957 0.000005407 0.000000866 27 1 -0.000001535 0.000003388 -0.000000599 28 1 -0.000001290 0.000012568 -0.000003929 29 6 -0.000025418 -0.000004373 -0.000013083 30 1 0.000000255 0.000008352 0.000009591 31 1 -0.000005852 -0.000009248 -0.000006449 32 1 0.000006028 -0.000007748 0.000005043 33 1 0.000025980 0.000015972 -0.000028429 34 1 -0.000064084 0.000009775 0.000008067 ------------------------------------------------------------------- Cartesian Forces: Max 0.005427510 RMS 0.001073044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003462974 RMS 0.000417482 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-04 DEPred=-2.19D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.1467D+00 5.1709D-01 Trust test= 9.43D-01 RLast= 1.72D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00095 0.00155 0.00235 0.00254 Eigenvalues --- 0.00314 0.01068 0.01284 0.01936 0.02008 Eigenvalues --- 0.02087 0.02134 0.02145 0.02341 0.02431 Eigenvalues --- 0.02465 0.02592 0.02647 0.02885 0.03133 Eigenvalues --- 0.03284 0.03731 0.03965 0.04632 0.05099 Eigenvalues --- 0.05304 0.05346 0.05377 0.05548 0.05591 Eigenvalues --- 0.07102 0.07156 0.08490 0.09092 0.11979 Eigenvalues --- 0.12225 0.12762 0.13572 0.14000 0.14336 Eigenvalues --- 0.14542 0.15088 0.15468 0.15802 0.15922 Eigenvalues --- 0.15978 0.15987 0.16007 0.16013 0.16101 Eigenvalues --- 0.16223 0.16323 0.16484 0.16788 0.17353 Eigenvalues --- 0.17562 0.17796 0.18717 0.19661 0.19875 Eigenvalues --- 0.20124 0.21622 0.21989 0.22011 0.23460 Eigenvalues --- 0.27838 0.32055 0.33094 0.33788 0.33843 Eigenvalues --- 0.33874 0.33969 0.34009 0.34012 0.34074 Eigenvalues --- 0.34110 0.34120 0.34177 0.34425 0.34456 Eigenvalues --- 0.34583 0.34924 0.35096 0.35126 0.35127 Eigenvalues --- 0.35152 0.35269 0.35884 0.41164 0.41385 Eigenvalues --- 0.43742 0.45573 0.45972 0.46361 0.59404 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.60256063D-06 EMin= 9.31165755D-04 Quartic linear search produced a step of -0.03785. Iteration 1 RMS(Cart)= 0.00543597 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52814 0.00005 -0.00001 0.00006 0.00005 2.52819 R2 2.84071 0.00002 0.00000 0.00007 0.00007 2.84079 R3 2.05951 -0.00002 0.00002 -0.00007 -0.00005 2.05946 R4 2.86544 -0.00003 0.00014 -0.00005 0.00010 2.86554 R5 2.06537 0.00002 0.00000 0.00006 0.00006 2.06543 R6 2.08738 -0.00002 0.00000 -0.00004 -0.00005 2.08734 R7 2.91734 0.00000 0.00007 -0.00021 -0.00014 2.91719 R8 3.62717 -0.00003 -0.00006 0.00008 0.00002 3.62719 R9 2.07279 0.00001 -0.00001 0.00003 0.00002 2.07281 R10 2.06969 -0.00001 0.00001 -0.00006 -0.00006 2.06963 R11 2.07164 0.00002 0.00000 0.00006 0.00005 2.07169 R12 3.57663 0.00000 0.00001 -0.00003 -0.00002 3.57661 R13 3.58417 -0.00002 0.00000 -0.00010 -0.00010 3.58407 R14 3.58163 0.00001 0.00000 -0.00004 -0.00004 3.58159 R15 2.07176 0.00001 0.00000 0.00001 0.00001 2.07177 R16 2.07196 0.00000 0.00000 -0.00002 -0.00002 2.07194 R17 2.07115 0.00000 0.00000 0.00001 0.00001 2.07116 R18 2.07197 0.00000 0.00000 -0.00002 -0.00002 2.07195 R19 2.07220 0.00001 0.00000 0.00005 0.00005 2.07225 R20 2.07164 0.00000 0.00000 0.00001 0.00001 2.07165 R21 2.66189 -0.00001 0.00000 0.00003 0.00003 2.66192 R22 2.65789 0.00002 0.00000 0.00000 0.00000 2.65789 R23 2.63631 0.00000 0.00000 -0.00002 -0.00002 2.63628 R24 2.05780 0.00001 0.00000 0.00003 0.00003 2.05784 R25 2.63918 0.00000 0.00000 0.00004 0.00004 2.63922 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63633 0.00000 0.00000 -0.00002 -0.00002 2.63631 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63985 -0.00001 0.00000 0.00000 0.00000 2.63985 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05541 -0.00001 0.00000 -0.00002 -0.00002 2.05538 R32 2.07655 -0.00001 0.00000 -0.00002 -0.00002 2.07652 R33 2.07662 0.00001 0.00000 -0.00001 -0.00001 2.07661 R34 2.07060 -0.00001 0.00000 -0.00002 -0.00001 2.07059 A1 2.17477 0.00002 0.00002 0.00002 0.00004 2.17481 A2 2.09010 -0.00001 0.00000 0.00011 0.00011 2.09021 A3 2.01817 -0.00001 -0.00002 -0.00012 -0.00014 2.01803 A4 2.21976 0.00005 -0.00007 0.00016 0.00010 2.21986 A5 2.03733 0.00010 0.00001 -0.00045 -0.00043 2.03690 A6 2.02215 0.00000 0.00017 0.00035 0.00053 2.02269 A7 1.86957 0.00004 0.00009 0.00029 0.00040 1.86997 A8 1.98041 0.00036 0.00028 -0.00005 0.00023 1.98064 A9 1.95451 -0.00046 -0.00033 -0.00070 -0.00103 1.95348 A10 1.84483 0.00118 0.00113 -0.00055 0.00058 1.84541 A11 1.85798 -0.00123 -0.00121 0.00008 -0.00114 1.85685 A12 1.94693 0.00010 0.00002 0.00093 0.00094 1.94787 A13 1.94835 -0.00005 0.00005 -0.00026 -0.00021 1.94813 A14 1.93801 -0.00003 -0.00001 -0.00030 -0.00031 1.93770 A15 1.94423 0.00006 -0.00003 0.00032 0.00029 1.94452 A16 1.87024 0.00005 -0.00002 0.00054 0.00052 1.87076 A17 1.87331 0.00000 0.00000 0.00006 0.00006 1.87337 A18 1.88631 -0.00003 0.00001 -0.00035 -0.00033 1.88598 A19 1.91810 0.00001 0.00002 0.00010 0.00012 1.91822 A20 1.91969 -0.00006 -0.00005 -0.00139 -0.00144 1.91826 A21 1.89550 0.00004 0.00002 0.00035 0.00037 1.89587 A22 1.91132 0.00002 0.00000 0.00031 0.00031 1.91163 A23 1.92454 -0.00002 0.00000 0.00022 0.00021 1.92475 A24 1.89450 0.00002 0.00002 0.00040 0.00042 1.89492 A25 1.94930 0.00001 0.00001 0.00026 0.00027 1.94957 A26 1.92206 -0.00002 0.00002 -0.00028 -0.00027 1.92179 A27 1.95683 0.00002 0.00000 0.00009 0.00009 1.95692 A28 1.87839 0.00000 -0.00002 -0.00008 -0.00010 1.87829 A29 1.88129 -0.00001 0.00000 -0.00004 -0.00004 1.88125 A30 1.87250 0.00000 0.00000 0.00004 0.00004 1.87255 A31 1.92605 0.00002 0.00002 0.00072 0.00074 1.92679 A32 1.95070 -0.00001 -0.00003 -0.00055 -0.00058 1.95012 A33 1.95506 -0.00005 0.00001 -0.00037 -0.00036 1.95469 A34 1.87428 -0.00001 0.00000 -0.00008 -0.00007 1.87421 A35 1.87623 0.00003 0.00001 0.00031 0.00032 1.87655 A36 1.87790 0.00002 -0.00001 0.00000 -0.00001 1.87789 A37 2.10209 0.00003 0.00000 0.00002 0.00002 2.10212 A38 2.13476 -0.00002 -0.00001 -0.00005 -0.00006 2.13470 A39 2.04633 0.00000 0.00000 0.00003 0.00003 2.04637 A40 2.12260 0.00000 0.00000 -0.00005 -0.00005 2.12255 A41 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A42 2.06879 0.00000 0.00000 0.00005 0.00005 2.06884 A43 2.09363 0.00000 0.00000 0.00001 0.00001 2.09364 A44 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A45 2.09566 0.00000 0.00000 -0.00003 -0.00003 2.09562 A46 2.08760 0.00000 0.00000 0.00003 0.00003 2.08763 A47 2.09743 0.00000 0.00000 -0.00003 -0.00003 2.09740 A48 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A49 2.09516 0.00000 0.00000 -0.00003 -0.00003 2.09513 A50 2.09562 0.00000 0.00000 0.00003 0.00003 2.09564 A51 2.09241 0.00000 0.00000 0.00001 0.00001 2.09242 A52 2.12105 0.00000 0.00000 0.00001 0.00001 2.12105 A53 2.09097 0.00000 0.00000 -0.00001 -0.00002 2.09095 A54 2.07117 0.00000 0.00000 0.00001 0.00001 2.07118 A55 1.94154 0.00000 0.00000 -0.00001 -0.00001 1.94153 A56 1.94624 0.00001 -0.00001 -0.00001 -0.00001 1.94623 A57 1.94745 -0.00001 -0.00001 -0.00006 -0.00006 1.94739 A58 1.85799 0.00000 0.00000 0.00003 0.00003 1.85802 A59 1.88302 0.00000 0.00001 0.00000 0.00000 1.88302 A60 1.88374 0.00000 0.00000 0.00006 0.00006 1.88380 D1 -3.08540 -0.00092 -0.00094 -0.00078 -0.00172 -3.08713 D2 -0.04378 0.00087 0.00093 -0.00002 0.00090 -0.04288 D3 0.07541 -0.00092 -0.00101 -0.00151 -0.00252 0.07289 D4 3.11703 0.00086 0.00086 -0.00075 0.00010 3.11713 D5 2.12171 -0.00001 -0.00005 -0.00098 -0.00103 2.12069 D6 -2.09016 -0.00001 -0.00005 -0.00096 -0.00101 -2.09117 D7 0.01786 0.00000 -0.00005 -0.00093 -0.00098 0.01688 D8 -1.03838 0.00000 0.00002 -0.00028 -0.00026 -1.03864 D9 1.03293 0.00000 0.00002 -0.00025 -0.00024 1.03269 D10 3.14095 0.00000 0.00001 -0.00022 -0.00021 3.14074 D11 1.65807 0.00346 0.00000 0.00000 0.00000 1.65806 D12 -0.37103 0.00179 -0.00161 0.00052 -0.00109 -0.37212 D13 -2.59429 0.00174 -0.00158 -0.00011 -0.00169 -2.59598 D14 -1.38431 0.00168 -0.00185 -0.00071 -0.00256 -1.38687 D15 2.86978 0.00001 -0.00346 -0.00019 -0.00365 2.86613 D16 0.64652 -0.00004 -0.00343 -0.00082 -0.00425 0.64227 D17 1.06636 0.00040 0.00034 -0.00380 -0.00347 1.06289 D18 -3.13101 0.00041 0.00033 -0.00350 -0.00317 -3.13417 D19 -1.02758 0.00039 0.00032 -0.00392 -0.00360 -1.03118 D20 -0.97724 -0.00059 -0.00067 -0.00378 -0.00444 -0.98169 D21 1.10858 -0.00058 -0.00067 -0.00347 -0.00414 1.10444 D22 -3.07118 -0.00060 -0.00068 -0.00390 -0.00457 -3.07576 D23 -2.98962 0.00015 0.00013 -0.00402 -0.00389 -2.99352 D24 -0.90380 0.00016 0.00012 -0.00371 -0.00359 -0.90739 D25 1.19962 0.00015 0.00011 -0.00413 -0.00402 1.19560 D26 1.14143 0.00038 0.00018 -0.00186 -0.00167 1.13975 D27 -0.96413 0.00039 0.00020 -0.00142 -0.00122 -0.96535 D28 -3.03512 0.00038 0.00020 -0.00131 -0.00111 -3.03623 D29 -3.10394 -0.00056 -0.00058 -0.00184 -0.00242 -3.10636 D30 1.07369 -0.00056 -0.00056 -0.00140 -0.00197 1.07173 D31 -0.99729 -0.00056 -0.00057 -0.00129 -0.00186 -0.99915 D32 -1.09966 0.00019 0.00007 -0.00198 -0.00191 -1.10157 D33 3.07797 0.00019 0.00009 -0.00154 -0.00146 3.07651 D34 1.00698 0.00019 0.00008 -0.00143 -0.00135 1.00564 D35 -3.10917 0.00004 -0.00011 0.00283 0.00272 -3.10644 D36 -1.02312 0.00003 -0.00012 0.00271 0.00259 -1.02053 D37 1.06040 0.00003 -0.00011 0.00263 0.00252 1.06292 D38 -0.99856 -0.00002 -0.00016 0.00138 0.00122 -0.99734 D39 1.08749 -0.00003 -0.00017 0.00125 0.00108 1.08857 D40 -3.11218 -0.00003 -0.00016 0.00118 0.00102 -3.11116 D41 1.08498 0.00000 -0.00014 0.00220 0.00206 1.08704 D42 -3.11216 -0.00001 -0.00015 0.00207 0.00192 -3.11023 D43 -1.02863 0.00000 -0.00014 0.00200 0.00185 -1.02678 D44 -3.09175 -0.00001 -0.00027 -0.00058 -0.00085 -3.09260 D45 -1.00730 -0.00001 -0.00027 -0.00055 -0.00083 -1.00813 D46 1.10168 -0.00002 -0.00031 -0.00121 -0.00152 1.10017 D47 1.08180 0.00001 -0.00027 -0.00002 -0.00029 1.08151 D48 -3.11694 0.00001 -0.00027 0.00000 -0.00027 -3.11720 D49 -1.00795 -0.00001 -0.00030 -0.00066 -0.00096 -1.00891 D50 -1.02014 0.00001 -0.00027 -0.00072 -0.00099 -1.02113 D51 1.06431 0.00001 -0.00027 -0.00069 -0.00097 1.06334 D52 -3.10990 0.00000 -0.00030 -0.00135 -0.00165 -3.11155 D53 1.09612 -0.00003 -0.00008 -0.00669 -0.00677 1.08935 D54 -2.04447 -0.00003 -0.00008 -0.00715 -0.00722 -2.05170 D55 -3.08441 -0.00001 -0.00005 -0.00621 -0.00626 -3.09067 D56 0.05819 -0.00001 -0.00005 -0.00667 -0.00671 0.05147 D57 -0.99068 0.00002 -0.00004 -0.00545 -0.00550 -0.99618 D58 2.15191 0.00001 -0.00004 -0.00591 -0.00595 2.14596 D59 -3.13994 0.00000 0.00000 -0.00053 -0.00052 -3.14046 D60 0.00295 0.00000 0.00001 -0.00030 -0.00029 0.00266 D61 0.00070 0.00000 0.00000 -0.00009 -0.00009 0.00061 D62 -3.13960 0.00000 0.00000 0.00014 0.00014 -3.13946 D63 3.14139 0.00000 -0.00001 0.00036 0.00035 -3.14145 D64 -0.00162 0.00000 0.00000 0.00031 0.00031 -0.00131 D65 0.00077 0.00000 0.00000 -0.00008 -0.00009 0.00068 D66 3.14095 -0.00001 0.00000 -0.00013 -0.00013 3.14082 D67 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D68 3.14140 0.00000 0.00000 0.00015 0.00015 3.14155 D69 3.13923 -0.00001 -0.00001 -0.00023 -0.00024 3.13899 D70 -0.00147 0.00000 0.00000 -0.00007 -0.00008 -0.00155 D71 -0.00001 0.00001 0.00001 0.00028 0.00029 0.00028 D72 -3.14098 0.00000 0.00000 0.00016 0.00017 -3.14081 D73 3.14069 0.00000 0.00001 0.00012 0.00013 3.14082 D74 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D75 0.00145 -0.00001 -0.00002 -0.00044 -0.00046 0.00098 D76 -3.14087 0.00000 0.00000 0.00007 0.00006 -3.14081 D77 -3.14077 -0.00001 -0.00001 -0.00033 -0.00034 -3.14111 D78 0.00010 0.00001 0.00001 0.00018 0.00019 0.00028 D79 -0.00185 0.00001 0.00002 0.00035 0.00037 -0.00148 D80 3.14114 0.00001 0.00001 0.00040 0.00041 3.14155 D81 3.14047 0.00000 0.00000 -0.00016 -0.00016 3.14031 D82 0.00027 0.00000 -0.00001 -0.00011 -0.00012 0.00015 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.024827 0.001800 NO RMS Displacement 0.005435 0.001200 NO Predicted change in Energy=-1.136116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340937 -0.570380 0.332226 2 6 0 0.259671 0.434350 0.980038 3 6 0 1.337967 0.326340 2.040705 4 1 0 2.310538 0.434851 1.528446 5 6 0 1.381982 -1.051717 2.735018 6 1 0 1.590600 -1.857634 2.020784 7 1 0 2.168201 -1.082884 3.496829 8 1 0 0.427802 -1.285367 3.221646 9 14 0 1.234877 1.757225 3.315907 10 6 0 -0.377047 1.628962 4.299473 11 1 0 -0.482985 2.454060 5.013575 12 1 0 -1.237010 1.665416 3.620298 13 1 0 -0.444644 0.689852 4.860488 14 6 0 1.299268 3.427258 2.419269 15 1 0 1.291169 4.250393 3.143521 16 1 0 2.209794 3.529858 1.816843 17 1 0 0.441947 3.567609 1.750610 18 6 0 2.725902 1.639225 4.479978 19 6 0 4.035417 1.771732 3.978135 20 6 0 5.150289 1.687722 4.812518 21 6 0 4.981869 1.468517 6.181502 22 6 0 3.695734 1.334572 6.705092 23 6 0 2.585126 1.418578 5.861906 24 1 0 1.592719 1.310881 6.293810 25 1 0 3.555951 1.164463 7.769881 26 1 0 5.848124 1.403178 6.835006 27 1 0 6.149277 1.793928 4.396622 28 1 0 4.193373 1.945618 2.914816 29 6 0 -1.358865 -0.394587 -0.759913 30 1 0 -1.031366 -0.877761 -1.690911 31 1 0 -2.320485 -0.854162 -0.492234 32 1 0 -1.539482 0.664357 -0.975765 33 1 0 -0.111355 -1.601266 0.601052 34 1 0 0.010453 1.447441 0.654241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337862 0.000000 3 C 2.557680 1.516379 0.000000 4 H 3.077622 2.122925 1.104571 0.000000 5 C 2.995588 2.558893 1.543713 2.127890 0.000000 6 H 2.870382 2.847406 2.198627 2.452793 1.096883 7 H 4.071014 3.504101 2.189863 2.489640 1.095203 8 H 3.074235 2.830284 2.195592 3.061172 1.096293 9 Si 4.099182 2.856100 1.919427 2.469967 2.872147 10 C 4.536239 3.584851 3.120919 4.040744 3.567596 11 H 5.575164 4.571673 4.084241 4.901745 4.578253 12 H 4.075923 3.275141 3.304352 4.298282 3.876293 13 H 4.701500 3.952118 3.355745 4.331116 3.299583 14 C 4.798659 3.479891 3.124180 3.281880 4.490852 15 H 5.814379 4.506310 4.076344 4.266842 5.318599 16 H 5.051957 3.753051 3.327570 3.110047 4.745435 17 H 4.443835 3.231766 3.375327 3.654472 4.815693 18 C 5.611747 4.447876 3.098400 3.214745 3.477381 19 C 6.158784 5.003342 3.622019 3.280767 4.069142 20 C 7.438119 6.338533 4.906130 4.518739 5.101047 21 C 8.167215 7.100978 5.632831 5.464009 5.584713 22 C 7.780552 6.737446 5.322791 5.433776 5.177771 23 C 6.564691 5.496279 4.165329 4.452190 4.162613 24 H 6.543597 5.548108 4.373000 4.898100 4.276831 25 H 8.574039 7.582909 6.200433 6.406161 5.915018 26 H 9.191603 8.151692 6.669813 6.450716 6.540859 27 H 8.014496 6.943267 5.554535 4.980907 5.795319 28 H 5.793098 4.636950 3.396980 2.783793 4.113425 29 C 1.503279 2.516789 3.954251 4.403303 4.489833 30 H 2.159689 3.243822 4.581327 4.822400 5.044141 31 H 2.163071 3.238063 4.603655 5.214507 4.915531 32 H 2.161464 2.667399 4.182471 4.598522 5.024915 33 H 1.089817 2.103574 2.808701 3.297180 2.661930 34 H 2.073347 1.092980 2.222936 2.660821 3.529379 6 7 8 9 10 6 H 0.000000 7 H 1.764247 0.000000 8 H 1.766822 1.773616 0.000000 9 Si 3.856305 2.995004 3.149226 0.000000 10 C 4.606562 3.804818 3.209798 1.892658 0.000000 11 H 5.643338 4.673252 4.245451 2.513705 1.096336 12 H 4.792254 4.377655 3.411398 2.492250 1.096423 13 H 4.323867 3.439349 2.710803 2.519089 1.096008 14 C 5.307895 4.717792 4.859228 1.896606 3.095007 15 H 6.217571 5.416443 5.603226 2.499754 3.315278 16 H 5.426791 4.909325 5.323097 2.517912 4.058153 17 H 5.552086 5.258927 5.071047 2.521186 3.305421 18 C 4.423185 2.947455 3.926563 1.895294 3.108212 19 C 4.793813 3.444849 4.788843 2.877808 4.426452 20 C 5.747583 4.277867 5.802760 4.192270 5.551407 21 C 6.314709 4.651219 6.089676 4.725985 5.682055 22 C 6.046859 4.297721 5.447739 4.209635 4.739326 23 C 5.145567 3.467669 4.351590 2.901718 3.355582 24 H 5.319609 3.726177 4.187568 3.032356 2.821088 25 H 6.785852 5.023484 6.039323 5.057335 5.265735 26 H 7.206673 5.555696 7.047307 5.813041 6.725523 27 H 6.305556 4.993460 6.602871 5.031960 6.529132 28 H 4.694512 3.689428 4.971210 2.991498 4.786051 29 C 4.309539 5.570799 4.454041 5.288677 5.536796 30 H 4.648822 6.098521 5.140870 6.094854 6.526600 31 H 4.755923 6.009429 4.640251 5.827682 5.736141 32 H 5.013697 6.066619 5.028906 5.225885 5.487245 33 H 2.231147 3.721642 2.694067 4.523521 4.917650 34 H 3.909965 4.374783 3.772796 2.946124 3.670262 11 12 13 14 15 11 H 0.000000 12 H 1.769671 0.000000 13 H 1.771253 1.765684 0.000000 14 C 3.294536 3.313497 4.061302 0.000000 15 H 3.141900 3.647069 4.317230 1.096430 0.000000 16 H 4.315959 4.313821 4.937150 1.096586 1.767234 17 H 3.569655 3.151661 4.328842 1.096267 1.768495 18 C 3.353452 4.055170 3.331435 3.078777 3.265390 19 C 4.685474 5.285625 4.692543 3.557715 3.790941 20 C 5.688715 6.497652 5.683426 4.856335 4.923986 21 C 5.674502 6.728520 5.639010 5.617171 5.530770 22 C 4.645016 5.827296 4.578314 5.337664 5.193142 23 C 3.347416 4.437844 3.273131 4.188076 4.133173 24 H 2.693401 3.909058 2.567282 4.424617 4.319257 25 H 5.057004 6.359440 4.969365 6.232328 6.004616 26 H 6.671200 7.784744 6.633738 6.654902 6.519166 27 H 6.693528 7.428084 6.701787 5.486372 5.586206 28 H 5.150886 5.483181 5.183994 3.288870 3.713096 29 C 6.497317 4.841974 5.796613 5.637319 6.620825 30 H 7.506790 5.892281 6.761841 6.392075 7.420503 31 H 6.680919 4.943188 5.878299 6.317438 7.233204 32 H 6.339671 4.713534 5.938112 5.217124 6.151484 33 H 6.004510 4.588481 4.848000 5.530083 6.532468 34 H 4.501173 3.225084 4.298089 2.948906 3.961476 16 17 18 19 20 16 H 0.000000 17 H 1.769490 0.000000 18 C 3.306532 4.047785 0.000000 19 C 3.330929 4.593481 1.408629 0.000000 20 C 4.584109 5.922647 2.447568 1.395061 0.000000 21 C 5.566307 6.682056 2.830850 2.417134 1.396614 22 C 5.560780 6.334072 2.446328 2.782587 2.412940 23 C 4.578309 5.110216 1.406495 2.403468 2.784550 24 H 5.034668 5.201708 2.163770 3.397279 3.872020 25 H 6.545678 7.190533 3.426054 3.869884 3.400251 26 H 6.553028 7.730626 3.917926 3.403447 2.158331 27 H 5.018789 6.536126 3.427883 2.155001 1.087302 28 H 2.765854 4.249638 2.167275 1.088959 2.140905 29 C 5.897140 5.024405 6.948250 7.499354 8.817998 30 H 6.498966 5.811715 7.650631 8.051720 9.332158 31 H 6.713784 5.675688 7.510386 8.202256 9.508630 32 H 5.483323 4.448377 6.993497 7.539688 8.905310 33 H 5.761450 5.323992 5.796281 6.322778 7.499253 34 H 3.244258 2.425557 4.695393 5.230083 6.615658 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418473 1.396950 0.000000 24 H 3.394672 2.142985 1.087663 0.000000 25 H 2.156070 1.087314 2.155793 2.460590 0.000000 26 H 1.087076 2.157398 3.405043 4.290673 2.486973 27 H 2.157436 3.399988 3.871837 4.959322 4.301214 28 H 3.394199 3.871332 3.398466 4.310904 4.958646 29 C 9.584326 9.179611 7.917773 7.834251 9.967118 30 H 10.180320 9.885989 8.683159 8.685146 10.710778 31 H 10.161592 9.632598 8.342989 8.127175 10.337790 32 H 9.716026 9.319455 8.020910 7.942003 10.134095 33 H 8.155116 7.769966 6.638302 6.617550 8.514135 34 H 7.434113 7.085678 5.809437 5.858921 7.955060 26 27 28 29 30 26 H 0.000000 27 H 2.487789 0.000000 28 H 4.289560 2.458520 0.000000 29 C 10.623344 9.367585 7.057446 0.000000 30 H 11.190234 9.785582 7.515457 1.098849 0.000000 31 H 11.203133 10.131641 7.866200 1.098897 1.760458 32 H 10.776396 9.447512 7.045841 1.095708 1.774188 33 H 9.132593 8.070267 6.038590 2.205580 2.573514 34 H 8.501895 7.197961 4.780712 2.695909 3.462902 31 32 33 34 31 H 0.000000 32 H 1.774730 0.000000 33 H 2.575596 3.107884 0.000000 34 H 3.470598 2.381688 3.051602 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2307356 0.2923595 0.2831800 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1344645848 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000614 -0.000329 0.000166 Rot= 1.000000 0.000057 0.000076 0.000079 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939670915 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003037326 -0.000177070 0.003052469 2 6 0.004646077 0.001181942 -0.004561574 3 6 -0.001430355 -0.005290103 0.000900460 4 1 -0.000155971 0.004305366 0.000608782 5 6 -0.000025044 -0.000001888 -0.000044791 6 1 0.000003221 -0.000000575 0.000008091 7 1 0.000006395 0.000009512 0.000001717 8 1 0.000000570 -0.000007602 0.000003687 9 14 0.000006059 -0.000023714 -0.000009516 10 6 0.000007042 -0.000022410 0.000013545 11 1 -0.000006389 0.000000690 0.000003746 12 1 -0.000001607 0.000001597 -0.000005546 13 1 -0.000002040 0.000001900 0.000000807 14 6 -0.000004957 0.000012424 -0.000020830 15 1 -0.000004168 -0.000003777 0.000009440 16 1 -0.000003660 0.000004354 0.000009093 17 1 -0.000000836 0.000000240 0.000012373 18 6 0.000012957 0.000008436 -0.000018901 19 6 -0.000016286 0.000006614 0.000008497 20 6 0.000009156 0.000001264 0.000013737 21 6 0.000008306 0.000009648 -0.000009554 22 6 -0.000011720 0.000001153 -0.000003392 23 6 -0.000003212 0.000002835 0.000013126 24 1 -0.000001524 -0.000006903 -0.000002858 25 1 0.000001725 -0.000004799 -0.000001166 26 1 -0.000000625 -0.000000143 0.000000431 27 1 -0.000002191 0.000002817 -0.000002214 28 1 0.000001299 0.000002548 0.000001430 29 6 0.000008703 0.000004377 0.000000146 30 1 -0.000002131 0.000002186 0.000001240 31 1 -0.000003397 -0.000003956 -0.000002511 32 1 -0.000001698 -0.000003582 0.000000541 33 1 0.000009036 -0.000002831 0.000007684 34 1 -0.000005408 -0.000010551 0.000011812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290103 RMS 0.001048558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003404033 RMS 0.000409853 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-06 DEPred=-1.14D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.1467D+00 6.8535D-02 Trust test= 9.03D-01 RLast= 2.28D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00094 0.00098 0.00160 0.00243 0.00255 Eigenvalues --- 0.00316 0.01029 0.01285 0.01935 0.02010 Eigenvalues --- 0.02088 0.02134 0.02145 0.02354 0.02428 Eigenvalues --- 0.02474 0.02568 0.02645 0.02923 0.03111 Eigenvalues --- 0.03308 0.03730 0.03986 0.04675 0.05094 Eigenvalues --- 0.05316 0.05347 0.05380 0.05546 0.05580 Eigenvalues --- 0.07103 0.07156 0.08477 0.09142 0.11843 Eigenvalues --- 0.12328 0.12854 0.13568 0.13926 0.14336 Eigenvalues --- 0.14543 0.15082 0.15449 0.15805 0.15923 Eigenvalues --- 0.15978 0.15984 0.16007 0.16013 0.16106 Eigenvalues --- 0.16223 0.16310 0.16493 0.16779 0.17325 Eigenvalues --- 0.17495 0.17744 0.18710 0.19661 0.19874 Eigenvalues --- 0.20153 0.21629 0.21995 0.22012 0.23459 Eigenvalues --- 0.27833 0.32004 0.33096 0.33786 0.33838 Eigenvalues --- 0.33857 0.33968 0.34009 0.34017 0.34075 Eigenvalues --- 0.34106 0.34120 0.34176 0.34427 0.34456 Eigenvalues --- 0.34591 0.34930 0.35104 0.35126 0.35127 Eigenvalues --- 0.35152 0.35277 0.35884 0.41164 0.41385 Eigenvalues --- 0.43736 0.45574 0.45980 0.46364 0.59358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.57443986D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92576 0.07424 Iteration 1 RMS(Cart)= 0.00138427 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52819 0.00001 0.00000 0.00003 0.00003 2.52822 R2 2.84079 0.00000 -0.00001 0.00001 0.00001 2.84079 R3 2.05946 0.00001 0.00000 0.00001 0.00001 2.05947 R4 2.86554 -0.00003 -0.00001 -0.00008 -0.00009 2.86545 R5 2.06543 -0.00001 0.00000 -0.00002 -0.00002 2.06541 R6 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 R7 2.91719 -0.00001 0.00001 -0.00001 0.00000 2.91719 R8 3.62719 -0.00001 0.00000 -0.00004 -0.00005 3.62714 R9 2.07281 -0.00001 0.00000 -0.00002 -0.00002 2.07279 R10 2.06963 0.00000 0.00000 0.00002 0.00002 2.06965 R11 2.07169 0.00001 0.00000 0.00002 0.00002 2.07171 R12 3.57661 0.00001 0.00000 0.00004 0.00004 3.57664 R13 3.58407 0.00001 0.00001 0.00001 0.00002 3.58409 R14 3.58159 0.00000 0.00000 0.00001 0.00001 3.58160 R15 2.07177 0.00001 0.00000 0.00002 0.00002 2.07179 R16 2.07194 0.00000 0.00000 0.00001 0.00002 2.07196 R17 2.07116 0.00000 0.00000 -0.00002 -0.00002 2.07113 R18 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R19 2.07225 0.00000 0.00000 -0.00001 -0.00001 2.07223 R20 2.07165 -0.00001 0.00000 -0.00002 -0.00002 2.07162 R21 2.66192 -0.00001 0.00000 -0.00004 -0.00004 2.66188 R22 2.65789 0.00001 0.00000 0.00004 0.00004 2.65793 R23 2.63628 0.00001 0.00000 0.00003 0.00003 2.63631 R24 2.05784 0.00000 0.00000 -0.00001 -0.00001 2.05783 R25 2.63922 -0.00001 0.00000 -0.00003 -0.00003 2.63919 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63631 0.00001 0.00000 0.00002 0.00002 2.63633 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63985 0.00000 0.00000 -0.00002 -0.00002 2.63983 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05538 0.00000 0.00000 0.00000 0.00000 2.05539 R32 2.07652 0.00000 0.00000 -0.00001 -0.00001 2.07651 R33 2.07661 0.00001 0.00000 0.00001 0.00001 2.07663 R34 2.07059 0.00000 0.00000 -0.00001 -0.00001 2.07058 A1 2.17481 0.00000 0.00000 0.00003 0.00002 2.17484 A2 2.09021 -0.00001 -0.00001 -0.00006 -0.00007 2.09015 A3 2.01803 0.00001 0.00001 0.00003 0.00004 2.01807 A4 2.21986 0.00002 -0.00001 -0.00006 -0.00007 2.21979 A5 2.03690 0.00014 0.00003 0.00003 0.00007 2.03696 A6 2.02269 -0.00003 -0.00004 0.00009 0.00005 2.02273 A7 1.86997 0.00001 -0.00003 0.00019 0.00016 1.87014 A8 1.98064 0.00035 -0.00002 -0.00022 -0.00024 1.98040 A9 1.95348 -0.00036 0.00008 0.00006 0.00014 1.95362 A10 1.84541 0.00117 -0.00004 0.00012 0.00007 1.84548 A11 1.85685 -0.00119 0.00008 -0.00007 0.00001 1.85686 A12 1.94787 0.00001 -0.00007 -0.00005 -0.00012 1.94775 A13 1.94813 0.00001 0.00002 0.00005 0.00007 1.94820 A14 1.93770 -0.00002 0.00002 -0.00010 -0.00008 1.93762 A15 1.94452 0.00001 -0.00002 0.00005 0.00003 1.94455 A16 1.87076 0.00000 -0.00004 0.00005 0.00001 1.87078 A17 1.87337 -0.00001 0.00000 0.00002 0.00001 1.87338 A18 1.88598 0.00000 0.00002 -0.00007 -0.00005 1.88593 A19 1.91822 -0.00001 -0.00001 -0.00008 -0.00009 1.91813 A20 1.91826 0.00001 0.00011 0.00015 0.00026 1.91851 A21 1.89587 0.00001 -0.00003 0.00012 0.00009 1.89596 A22 1.91163 0.00000 -0.00002 -0.00011 -0.00013 1.91149 A23 1.92475 0.00000 -0.00002 -0.00003 -0.00004 1.92471 A24 1.89492 -0.00001 -0.00003 -0.00005 -0.00008 1.89484 A25 1.94957 0.00000 -0.00002 -0.00002 -0.00004 1.94953 A26 1.92179 -0.00001 0.00002 -0.00013 -0.00011 1.92168 A27 1.95692 0.00001 -0.00001 0.00016 0.00016 1.95708 A28 1.87829 0.00000 0.00001 -0.00003 -0.00003 1.87826 A29 1.88125 0.00000 0.00000 -0.00001 0.00000 1.88125 A30 1.87255 0.00000 0.00000 0.00003 0.00002 1.87257 A31 1.92679 -0.00001 -0.00005 -0.00013 -0.00019 1.92660 A32 1.95012 0.00000 0.00004 0.00010 0.00014 1.95026 A33 1.95469 0.00000 0.00003 -0.00001 0.00001 1.95471 A34 1.87421 0.00000 0.00001 -0.00002 -0.00001 1.87419 A35 1.87655 0.00000 -0.00002 0.00002 -0.00001 1.87654 A36 1.87789 0.00000 0.00000 0.00005 0.00005 1.87794 A37 2.10212 0.00002 0.00000 0.00017 0.00017 2.10229 A38 2.13470 -0.00002 0.00000 -0.00016 -0.00015 2.13455 A39 2.04637 0.00000 0.00000 -0.00001 -0.00002 2.04635 A40 2.12255 0.00000 0.00000 0.00002 0.00002 2.12257 A41 2.09179 0.00000 0.00000 0.00001 0.00001 2.09180 A42 2.06884 0.00000 0.00000 -0.00003 -0.00003 2.06881 A43 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A44 2.09392 0.00000 0.00000 -0.00002 -0.00002 2.09390 A45 2.09562 0.00000 0.00000 0.00003 0.00003 2.09565 A46 2.08763 0.00000 0.00000 -0.00001 -0.00001 2.08762 A47 2.09740 0.00000 0.00000 0.00001 0.00001 2.09742 A48 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09814 A49 2.09513 0.00000 0.00000 0.00001 0.00001 2.09514 A50 2.09564 0.00000 0.00000 -0.00001 -0.00002 2.09563 A51 2.09242 0.00000 0.00000 0.00001 0.00001 2.09242 A52 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A53 2.09095 0.00000 0.00000 -0.00001 -0.00001 2.09094 A54 2.07118 0.00000 0.00000 0.00001 0.00001 2.07119 A55 1.94153 0.00000 0.00000 0.00004 0.00004 1.94157 A56 1.94623 0.00000 0.00000 -0.00001 -0.00001 1.94622 A57 1.94739 0.00000 0.00000 -0.00001 0.00000 1.94739 A58 1.85802 0.00000 0.00000 -0.00002 -0.00002 1.85800 A59 1.88302 0.00000 0.00000 0.00000 0.00000 1.88303 A60 1.88380 0.00000 0.00000 -0.00001 -0.00001 1.88379 D1 -3.08713 -0.00088 0.00013 -0.00059 -0.00046 -3.08758 D2 -0.04288 0.00087 -0.00007 0.00018 0.00011 -0.04276 D3 0.07289 -0.00087 0.00019 -0.00058 -0.00039 0.07250 D4 3.11713 0.00087 -0.00001 0.00019 0.00018 3.11732 D5 2.12069 0.00000 0.00008 -0.00012 -0.00004 2.12064 D6 -2.09117 0.00000 0.00007 -0.00012 -0.00005 -2.09122 D7 0.01688 0.00000 0.00007 -0.00014 -0.00007 0.01681 D8 -1.03864 0.00000 0.00002 -0.00013 -0.00011 -1.03875 D9 1.03269 0.00000 0.00002 -0.00013 -0.00012 1.03258 D10 3.14074 0.00000 0.00002 -0.00015 -0.00014 3.14060 D11 1.65806 0.00340 0.00000 0.00000 0.00000 1.65807 D12 -0.37212 0.00177 0.00008 -0.00014 -0.00006 -0.37218 D13 -2.59598 0.00178 0.00013 0.00006 0.00019 -2.59579 D14 -1.38687 0.00167 0.00019 -0.00076 -0.00057 -1.38744 D15 2.86613 0.00003 0.00027 -0.00090 -0.00063 2.86550 D16 0.64227 0.00004 0.00032 -0.00070 -0.00038 0.64189 D17 1.06289 0.00038 0.00026 0.00014 0.00040 1.06329 D18 -3.13417 0.00038 0.00023 0.00018 0.00041 -3.13376 D19 -1.03118 0.00038 0.00027 0.00005 0.00032 -1.03086 D20 -0.98169 -0.00056 0.00033 -0.00004 0.00029 -0.98140 D21 1.10444 -0.00056 0.00031 -0.00001 0.00030 1.10474 D22 -3.07576 -0.00056 0.00034 -0.00014 0.00020 -3.07555 D23 -2.99352 0.00018 0.00029 0.00000 0.00029 -2.99322 D24 -0.90739 0.00018 0.00027 0.00003 0.00030 -0.90709 D25 1.19560 0.00017 0.00030 -0.00009 0.00021 1.19581 D26 1.13975 0.00036 0.00012 0.00044 0.00057 1.14032 D27 -0.96535 0.00036 0.00009 0.00053 0.00062 -0.96473 D28 -3.03623 0.00036 0.00008 0.00043 0.00052 -3.03571 D29 -3.10636 -0.00054 0.00018 0.00066 0.00084 -3.10551 D30 1.07173 -0.00054 0.00015 0.00075 0.00090 1.07262 D31 -0.99915 -0.00054 0.00014 0.00066 0.00079 -0.99836 D32 -1.10157 0.00018 0.00014 0.00073 0.00087 -1.10070 D33 3.07651 0.00018 0.00011 0.00082 0.00093 3.07744 D34 1.00564 0.00018 0.00010 0.00072 0.00082 1.00646 D35 -3.10644 0.00000 -0.00020 0.00022 0.00002 -3.10642 D36 -1.02053 0.00000 -0.00019 0.00008 -0.00011 -1.02064 D37 1.06292 0.00000 -0.00019 0.00013 -0.00006 1.06287 D38 -0.99734 0.00001 -0.00009 0.00029 0.00020 -0.99714 D39 1.08857 0.00000 -0.00008 0.00015 0.00007 1.08864 D40 -3.11116 0.00001 -0.00008 0.00020 0.00013 -3.11104 D41 1.08704 0.00000 -0.00015 0.00014 -0.00001 1.08703 D42 -3.11023 -0.00001 -0.00014 0.00000 -0.00014 -3.11038 D43 -1.02678 0.00000 -0.00014 0.00005 -0.00009 -1.02687 D44 -3.09260 0.00000 0.00006 0.00012 0.00018 -3.09242 D45 -1.00813 -0.00001 0.00006 0.00007 0.00013 -1.00800 D46 1.10017 0.00000 0.00011 0.00020 0.00031 1.10048 D47 1.08151 0.00000 0.00002 0.00019 0.00021 1.08172 D48 -3.11720 0.00000 0.00002 0.00014 0.00016 -3.11705 D49 -1.00891 0.00000 0.00007 0.00027 0.00034 -1.00857 D50 -1.02113 0.00000 0.00007 0.00032 0.00039 -1.02074 D51 1.06334 0.00000 0.00007 0.00027 0.00034 1.06368 D52 -3.11155 0.00001 0.00012 0.00040 0.00052 -3.11103 D53 1.08935 0.00001 0.00050 0.00148 0.00199 1.09133 D54 -2.05170 0.00001 0.00054 0.00153 0.00206 -2.04963 D55 -3.09067 0.00000 0.00046 0.00145 0.00191 -3.08876 D56 0.05147 0.00000 0.00050 0.00149 0.00199 0.05346 D57 -0.99618 0.00000 0.00041 0.00126 0.00167 -0.99451 D58 2.14596 0.00000 0.00044 0.00131 0.00175 2.14771 D59 -3.14046 0.00000 0.00004 0.00010 0.00014 -3.14033 D60 0.00266 0.00000 0.00002 0.00003 0.00005 0.00271 D61 0.00061 0.00000 0.00001 0.00005 0.00006 0.00067 D62 -3.13946 0.00000 -0.00001 -0.00001 -0.00002 -3.13948 D63 -3.14145 0.00000 -0.00003 -0.00010 -0.00012 -3.14157 D64 -0.00131 0.00000 -0.00002 0.00001 -0.00001 -0.00132 D65 0.00068 0.00000 0.00001 -0.00006 -0.00005 0.00063 D66 3.14082 0.00000 0.00001 0.00006 0.00007 3.14088 D67 -0.00109 0.00000 0.00000 -0.00004 -0.00004 -0.00113 D68 3.14155 0.00000 -0.00001 -0.00008 -0.00010 3.14146 D69 3.13899 0.00000 0.00002 0.00002 0.00004 3.13903 D70 -0.00155 0.00000 0.00001 -0.00002 -0.00001 -0.00156 D71 0.00028 0.00000 -0.00002 0.00003 0.00001 0.00029 D72 -3.14081 0.00000 -0.00001 -0.00005 -0.00007 -3.14088 D73 3.14082 0.00000 -0.00001 0.00007 0.00006 3.14088 D74 -0.00027 0.00000 0.00000 -0.00001 -0.00001 -0.00029 D75 0.00098 0.00000 0.00003 -0.00003 0.00000 0.00098 D76 -3.14081 0.00000 0.00000 -0.00010 -0.00010 -3.14091 D77 -3.14111 0.00000 0.00003 0.00005 0.00008 -3.14103 D78 0.00028 0.00000 -0.00001 -0.00001 -0.00002 0.00026 D79 -0.00148 0.00000 -0.00003 0.00005 0.00002 -0.00146 D80 3.14155 0.00000 -0.00003 -0.00007 -0.00010 3.14145 D81 3.14031 0.00000 0.00001 0.00011 0.00012 3.14043 D82 0.00015 0.00000 0.00001 0.00000 0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006913 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-6.509396D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340919 -0.570617 0.332278 2 6 0 0.260036 0.434131 0.979773 3 6 0 1.337861 0.325979 2.040839 4 1 0 2.310762 0.433625 1.529026 5 6 0 1.380455 -1.051852 2.735689 6 1 0 1.589113 -1.858204 2.021977 7 1 0 2.166082 -1.083154 3.498121 8 1 0 0.425778 -1.284711 3.221741 9 14 0 1.235206 1.757244 3.315612 10 6 0 -0.376668 1.629438 4.299359 11 1 0 -0.482413 2.454770 5.013234 12 1 0 -1.236618 1.665950 3.620158 13 1 0 -0.444514 0.690515 4.860633 14 6 0 1.299652 3.427240 2.418885 15 1 0 1.291964 4.250271 3.143269 16 1 0 2.209972 3.529785 1.816150 17 1 0 0.442085 3.567817 1.750610 18 6 0 2.726267 1.639403 4.479662 19 6 0 4.035749 1.773876 3.978311 20 6 0 5.150538 1.689839 4.812828 21 6 0 4.982037 1.468671 6.181471 22 6 0 3.695904 1.332789 6.704599 23 6 0 2.585404 1.416822 5.861290 24 1 0 1.593009 1.307504 6.292814 25 1 0 3.556068 1.161049 7.769118 26 1 0 5.848208 1.403241 6.835078 27 1 0 6.149502 1.797508 4.397252 28 1 0 4.193799 1.949276 2.915259 29 6 0 -1.358784 -0.394869 -0.759933 30 1 0 -1.031453 -0.878420 -1.690787 31 1 0 -2.320545 -0.854084 -0.492115 32 1 0 -1.539102 0.664056 -0.976100 33 1 0 -0.111694 -1.601476 0.601542 34 1 0 0.011131 1.447218 0.653769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337877 0.000000 3 C 2.557609 1.516332 0.000000 4 H 3.077681 2.123006 1.104571 0.000000 5 C 2.995178 2.558656 1.543713 2.127944 0.000000 6 H 2.870189 2.847356 2.198667 2.452806 1.096871 7 H 4.070664 3.503889 2.189812 2.489756 1.095214 8 H 3.073556 2.829895 2.195620 3.061229 1.096301 9 Si 4.099193 2.856174 1.919402 2.469955 2.872008 10 C 4.536436 3.585220 3.120822 4.040667 3.566772 11 H 5.575332 4.571982 4.084150 4.901689 4.577541 12 H 4.076109 3.275513 3.304197 4.298298 3.875281 13 H 4.701827 3.952619 3.355739 4.330952 3.298748 14 C 4.798778 3.480022 3.124452 3.282671 4.491009 15 H 5.814545 4.506497 4.076460 4.267379 5.318502 16 H 5.051952 3.752979 3.327978 3.111078 4.746056 17 H 4.444254 3.232231 3.375820 3.655709 4.815834 18 C 5.611828 4.447943 3.098486 3.214467 3.477860 19 C 6.159986 5.004214 3.623369 3.281897 4.071786 20 C 7.439159 6.339253 4.907194 4.519487 5.103421 21 C 8.167351 7.101073 5.632993 5.463724 5.585504 22 C 7.779804 6.736943 5.322095 5.432648 5.176878 23 C 6.563784 5.495656 4.164391 4.450912 4.161207 24 H 6.541820 5.546891 4.371246 4.896173 4.273744 25 H 8.572734 7.582048 6.199272 6.404583 5.913175 26 H 9.191725 8.151775 6.669967 6.450416 6.541658 27 H 8.016083 6.944333 5.556075 4.982250 5.798573 28 H 5.795284 4.638563 3.399425 2.786516 4.117514 29 C 1.503284 2.516822 3.954217 4.403555 4.489368 30 H 2.159716 3.243860 4.581403 4.822765 5.043914 31 H 2.163076 3.238109 4.603513 5.214615 4.914797 32 H 2.161461 2.667434 4.182479 4.598935 5.024492 33 H 1.089825 2.103554 2.808535 3.296992 2.661424 34 H 2.073392 1.092968 2.222915 2.661156 3.529134 6 7 8 9 10 6 H 0.000000 7 H 1.764255 0.000000 8 H 1.766826 1.773603 0.000000 9 Si 3.856190 2.994612 3.149202 0.000000 10 C 4.605910 3.803382 3.208963 1.892679 0.000000 11 H 5.642745 4.671937 4.244758 2.513698 1.096345 12 H 4.791513 4.376167 3.410087 2.492188 1.096432 13 H 4.323143 3.437666 2.710146 2.519219 1.095997 14 C 5.308224 4.717956 4.859086 1.896617 3.094887 15 H 6.217641 5.416219 5.602897 2.499621 3.315063 16 H 5.427546 4.910210 5.323382 2.518025 4.058121 17 H 5.552568 5.259039 5.070652 2.521199 3.305116 18 C 4.423414 2.947804 3.927475 1.895300 3.108185 19 C 4.796382 3.448022 4.791580 2.877931 4.426438 20 C 5.749888 4.280762 5.805417 4.192377 5.551333 21 C 6.315174 4.652074 6.091027 4.726010 5.681893 22 C 6.045490 4.296351 5.447506 4.209564 4.739095 23 C 5.143804 3.465586 4.350803 2.901621 3.355399 24 H 5.316180 3.722092 4.184913 3.032165 2.820838 25 H 6.783394 5.020949 6.038137 5.057230 5.265456 26 H 7.207139 5.556572 7.048690 5.813067 6.725334 27 H 6.308986 4.997428 6.606278 5.032084 6.529067 28 H 4.698856 3.694184 4.974996 2.991727 4.786146 29 C 4.309346 5.570407 4.453112 5.288709 5.537040 30 H 4.648867 6.098435 5.140187 6.094957 6.526864 31 H 4.755453 6.008683 4.639014 5.827623 5.736268 32 H 5.013580 6.066282 5.027953 5.225958 5.487593 33 H 2.230760 3.721168 2.693448 4.523419 4.917609 34 H 3.909966 4.374579 3.772247 2.946164 3.670684 11 12 13 14 15 11 H 0.000000 12 H 1.769667 0.000000 13 H 1.771248 1.765696 0.000000 14 C 3.294253 3.313287 4.061270 0.000000 15 H 3.141498 3.646898 4.317008 1.096435 0.000000 16 H 4.315778 4.313619 4.937269 1.096579 1.767225 17 H 3.569074 3.151247 4.328645 1.096255 1.768484 18 C 3.353379 4.055110 3.331574 3.078700 3.264936 19 C 4.684919 5.285620 4.693071 3.556915 3.789220 20 C 5.688182 6.497599 5.683796 4.855805 4.922584 21 C 5.674274 6.728367 5.638936 5.617206 5.530336 22 C 4.645200 5.827053 4.577749 5.338173 5.193622 23 C 3.347840 4.437634 3.272497 4.188686 4.133892 24 H 2.694609 3.908755 2.565798 4.425682 4.320896 25 H 5.057464 6.359138 4.968435 6.233140 6.005660 26 H 6.670951 7.784567 6.633608 6.654975 6.518773 27 H 6.692811 7.428052 6.702328 5.485527 5.584281 28 H 5.150144 5.483301 5.184873 3.287378 3.710420 29 C 6.497532 4.842220 5.796957 5.637436 6.621085 30 H 7.507030 5.892542 6.762186 6.392353 7.420905 31 H 6.681026 4.943305 5.878537 6.317396 7.233303 32 H 6.339981 4.713902 5.938541 5.217244 6.151835 33 H 6.004464 4.588417 4.848077 5.530156 6.532502 34 H 4.501520 3.225552 4.298595 2.948968 3.961723 16 17 18 19 20 16 H 0.000000 17 H 1.769510 0.000000 18 C 3.306720 4.047714 0.000000 19 C 3.330408 4.592961 1.408608 0.000000 20 C 4.583930 5.922289 2.447577 1.395076 0.000000 21 C 5.566738 6.682074 2.830866 2.417132 1.396600 22 C 5.561629 6.334406 2.446334 2.782570 2.412932 23 C 4.579162 5.110605 1.406514 2.403456 2.784551 24 H 5.035841 5.202428 2.163783 3.397265 3.872022 25 H 6.546810 7.191096 3.426064 3.869867 3.400236 26 H 6.553517 7.730677 3.917942 3.403453 2.158327 27 H 5.018243 6.535542 3.427874 2.154999 1.087302 28 H 2.764348 4.248699 2.167262 1.088955 2.140893 29 C 5.897044 5.024821 6.948328 7.500359 8.818897 30 H 6.499055 5.812362 7.650774 8.052943 9.333273 31 H 6.713567 5.675839 7.510417 8.203253 9.509524 32 H 5.483121 4.448806 6.993569 7.540348 8.905908 33 H 5.761532 5.324342 5.796304 6.324307 7.500585 34 H 3.243935 2.426050 4.695355 5.230377 6.615901 21 22 23 24 25 21 C 0.000000 22 C 1.395086 0.000000 23 C 2.418482 1.396940 0.000000 24 H 3.394685 2.142983 1.087663 0.000000 25 H 2.156071 1.087314 2.155787 2.460594 0.000000 26 H 1.087076 2.157406 3.405046 4.290680 2.486965 27 H 2.157440 3.399993 3.871837 4.959324 4.301216 28 H 3.394177 3.871311 3.398462 4.310900 4.958624 29 C 9.584461 9.178992 7.917035 7.832777 9.966010 30 H 10.180538 9.885335 8.682377 8.683545 10.709556 31 H 10.161676 9.631862 8.342129 8.125493 10.336504 32 H 9.716146 9.319100 8.020481 7.941112 10.133440 33 H 8.155214 7.768849 6.636974 6.615041 8.512237 34 H 7.434102 7.085421 5.809138 5.858387 7.954664 26 27 28 29 30 26 H 0.000000 27 H 2.487814 0.000000 28 H 4.289545 2.458476 0.000000 29 C 10.623470 9.368960 7.059266 0.000000 30 H 11.190446 9.787284 7.517632 1.098843 0.000000 31 H 11.203205 10.133042 7.868018 1.098904 1.760444 32 H 10.776513 9.448399 7.047030 1.095703 1.774181 33 H 9.132674 8.072365 6.041391 2.205617 2.573624 34 H 8.501881 7.198331 4.781330 2.696016 3.463021 31 32 33 34 31 H 0.000000 32 H 1.774723 0.000000 33 H 2.575597 3.107907 0.000000 34 H 3.470699 2.381814 3.051615 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2307131 0.2923247 0.2831960 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1306135198 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000134 -0.000014 -0.000107 Rot= 1.000000 -0.000007 -0.000009 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939670972 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003029226 -0.000163222 0.003055375 2 6 0.004605084 0.001180776 -0.004562034 3 6 -0.001431690 -0.005308748 0.000897454 4 1 -0.000154385 0.004300889 0.000605567 5 6 0.000004124 0.000004044 -0.000007245 6 1 0.000006700 -0.000001727 0.000003476 7 1 0.000008409 -0.000002398 -0.000001435 8 1 0.000003838 -0.000001414 -0.000003462 9 14 -0.000000752 -0.000010928 0.000001921 10 6 0.000004016 -0.000004150 0.000006149 11 1 -0.000003413 -0.000003992 0.000001086 12 1 -0.000001918 -0.000002925 -0.000000670 13 1 -0.000000166 -0.000004430 -0.000001281 14 6 -0.000002301 0.000006563 -0.000008568 15 1 -0.000004762 -0.000003078 0.000005307 16 1 -0.000003610 0.000002195 0.000004080 17 1 -0.000003357 -0.000000225 0.000004261 18 6 -0.000000435 0.000004163 -0.000001386 19 6 -0.000003842 -0.000000131 0.000002522 20 6 0.000001282 0.000001267 0.000002366 21 6 0.000001123 0.000005092 -0.000002101 22 6 -0.000002712 -0.000002195 -0.000001015 23 6 -0.000000905 -0.000002729 0.000003568 24 1 0.000001251 -0.000000978 0.000000182 25 1 0.000000740 -0.000001013 0.000000091 26 1 -0.000000659 0.000002168 0.000000551 27 1 -0.000001556 0.000005155 -0.000000200 28 1 -0.000001307 0.000004703 -0.000000484 29 6 0.000009190 0.000001631 0.000003245 30 1 0.000001174 0.000000667 -0.000001825 31 1 0.000001191 -0.000002181 -0.000000878 32 1 -0.000001100 -0.000000145 -0.000000672 33 1 0.000002839 0.000002612 -0.000000763 34 1 -0.000002866 -0.000005314 -0.000003182 ------------------------------------------------------------------- Cartesian Forces: Max 0.005308748 RMS 0.001047306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003400218 RMS 0.000409331 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.64D-08 DEPred=-6.51D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 5.55D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00094 0.00102 0.00174 0.00247 0.00257 Eigenvalues --- 0.00316 0.01063 0.01289 0.01931 0.02011 Eigenvalues --- 0.02089 0.02134 0.02146 0.02358 0.02420 Eigenvalues --- 0.02483 0.02573 0.02644 0.02918 0.03125 Eigenvalues --- 0.03267 0.03739 0.03937 0.04607 0.05104 Eigenvalues --- 0.05318 0.05336 0.05369 0.05456 0.05576 Eigenvalues --- 0.07102 0.07156 0.08451 0.09141 0.11968 Eigenvalues --- 0.12309 0.12915 0.13531 0.13742 0.14338 Eigenvalues --- 0.14541 0.15063 0.15448 0.15719 0.15927 Eigenvalues --- 0.15975 0.15979 0.16007 0.16013 0.16090 Eigenvalues --- 0.16218 0.16322 0.16474 0.16806 0.17092 Eigenvalues --- 0.17370 0.17894 0.18811 0.19672 0.19874 Eigenvalues --- 0.20079 0.21670 0.21980 0.22012 0.23454 Eigenvalues --- 0.27847 0.32261 0.32936 0.33795 0.33845 Eigenvalues --- 0.33875 0.33966 0.34008 0.34012 0.34073 Eigenvalues --- 0.34103 0.34122 0.34178 0.34448 0.34451 Eigenvalues --- 0.34582 0.34938 0.35119 0.35125 0.35128 Eigenvalues --- 0.35149 0.35240 0.36012 0.41157 0.41386 Eigenvalues --- 0.43688 0.45573 0.45957 0.46362 0.59433 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.33920021D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86083 0.12819 0.01098 Iteration 1 RMS(Cart)= 0.00037698 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52822 0.00000 0.00000 0.00000 0.00000 2.52822 R2 2.84079 -0.00001 0.00000 -0.00001 -0.00002 2.84078 R3 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R4 2.86545 0.00000 0.00001 -0.00001 0.00000 2.86545 R5 2.06541 0.00000 0.00000 -0.00001 -0.00001 2.06540 R6 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 R7 2.91719 0.00000 0.00000 0.00000 0.00000 2.91720 R8 3.62714 0.00000 0.00001 -0.00003 -0.00002 3.62713 R9 2.07279 0.00000 0.00000 0.00000 0.00000 2.07278 R10 2.06965 0.00000 0.00000 0.00001 0.00001 2.06966 R11 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R12 3.57664 0.00000 -0.00001 0.00000 0.00000 3.57664 R13 3.58409 0.00001 0.00000 0.00003 0.00002 3.58411 R14 3.58160 0.00000 0.00000 0.00000 0.00000 3.58160 R15 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 R16 2.07196 0.00000 0.00000 0.00001 0.00000 2.07196 R17 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 R18 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R19 2.07223 0.00000 0.00000 -0.00001 -0.00001 2.07223 R20 2.07162 0.00000 0.00000 -0.00001 0.00000 2.07162 R21 2.66188 0.00000 0.00001 -0.00001 0.00000 2.66188 R22 2.65793 0.00000 -0.00001 0.00001 0.00000 2.65793 R23 2.63631 0.00000 0.00000 0.00001 0.00000 2.63631 R24 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R25 2.63919 0.00000 0.00000 -0.00001 0.00000 2.63919 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63633 0.00000 0.00000 0.00001 0.00000 2.63633 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63983 0.00000 0.00000 0.00000 0.00000 2.63983 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R31 2.05539 0.00000 0.00000 0.00000 0.00000 2.05538 R32 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 R33 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R34 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 A1 2.17484 0.00000 0.00000 -0.00001 -0.00001 2.17482 A2 2.09015 0.00000 0.00001 -0.00001 -0.00001 2.09014 A3 2.01807 0.00000 0.00000 0.00002 0.00002 2.01809 A4 2.21979 0.00004 0.00001 -0.00002 -0.00001 2.21977 A5 2.03696 0.00012 0.00000 -0.00002 -0.00002 2.03694 A6 2.02273 -0.00003 -0.00001 0.00004 0.00003 2.02276 A7 1.87014 0.00000 -0.00003 0.00005 0.00003 1.87016 A8 1.98040 0.00039 0.00003 0.00001 0.00004 1.98044 A9 1.95362 -0.00039 -0.00001 0.00001 0.00000 1.95362 A10 1.84548 0.00116 -0.00002 -0.00008 -0.00010 1.84539 A11 1.85686 -0.00118 0.00001 0.00002 0.00004 1.85689 A12 1.94775 0.00000 0.00001 -0.00002 -0.00001 1.94773 A13 1.94820 0.00001 -0.00001 0.00004 0.00004 1.94824 A14 1.93762 0.00000 0.00001 -0.00003 -0.00001 1.93761 A15 1.94455 0.00000 -0.00001 0.00003 0.00002 1.94458 A16 1.87078 -0.00001 -0.00001 -0.00004 -0.00004 1.87073 A17 1.87338 0.00000 0.00000 -0.00001 -0.00001 1.87337 A18 1.88593 0.00000 0.00001 -0.00001 0.00000 1.88594 A19 1.91813 0.00000 0.00001 -0.00002 -0.00001 1.91813 A20 1.91851 0.00000 -0.00002 0.00003 0.00001 1.91853 A21 1.89596 0.00000 -0.00002 0.00003 0.00002 1.89598 A22 1.91149 0.00000 0.00002 -0.00001 0.00000 1.91149 A23 1.92471 0.00000 0.00000 -0.00001 -0.00001 1.92470 A24 1.89484 0.00000 0.00001 -0.00002 -0.00002 1.89482 A25 1.94953 0.00000 0.00000 0.00003 0.00003 1.94957 A26 1.92168 0.00000 0.00002 -0.00004 -0.00002 1.92166 A27 1.95708 0.00000 -0.00002 0.00001 -0.00001 1.95707 A28 1.87826 0.00000 0.00000 -0.00002 -0.00001 1.87824 A29 1.88125 0.00000 0.00000 0.00001 0.00001 1.88125 A30 1.87257 0.00000 0.00000 0.00000 0.00000 1.87257 A31 1.92660 -0.00001 0.00002 -0.00008 -0.00006 1.92654 A32 1.95026 0.00000 -0.00001 0.00003 0.00001 1.95028 A33 1.95471 0.00000 0.00000 0.00001 0.00002 1.95472 A34 1.87419 0.00000 0.00000 0.00000 0.00000 1.87419 A35 1.87654 0.00000 0.00000 0.00000 0.00000 1.87654 A36 1.87794 0.00000 -0.00001 0.00004 0.00003 1.87798 A37 2.10229 0.00000 -0.00002 0.00001 -0.00002 2.10227 A38 2.13455 0.00000 0.00002 -0.00001 0.00001 2.13456 A39 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A40 2.12257 0.00000 0.00000 0.00001 0.00000 2.12257 A41 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A42 2.06881 0.00000 0.00000 -0.00001 0.00000 2.06881 A43 2.09364 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.09565 0.00000 0.00000 0.00001 0.00000 2.09566 A46 2.08762 0.00000 0.00000 0.00000 0.00000 2.08763 A47 2.09742 0.00000 0.00000 0.00001 0.00000 2.09742 A48 2.09814 0.00000 0.00000 -0.00001 -0.00001 2.09814 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09563 0.00000 0.00000 -0.00001 0.00000 2.09562 A51 2.09242 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A53 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A54 2.07119 0.00000 0.00000 0.00001 0.00000 2.07119 A55 1.94157 0.00000 -0.00001 0.00001 0.00001 1.94158 A56 1.94622 0.00000 0.00000 -0.00001 -0.00001 1.94621 A57 1.94739 0.00000 0.00000 0.00001 0.00001 1.94740 A58 1.85800 0.00000 0.00000 -0.00001 0.00000 1.85800 A59 1.88303 0.00000 0.00000 0.00000 0.00000 1.88303 A60 1.88379 0.00000 0.00000 -0.00001 -0.00001 1.88378 D1 -3.08758 -0.00086 0.00008 -0.00004 0.00004 -3.08754 D2 -0.04276 0.00087 -0.00003 0.00002 -0.00001 -0.04277 D3 0.07250 -0.00086 0.00008 0.00000 0.00008 0.07258 D4 3.11732 0.00087 -0.00003 0.00005 0.00003 3.11735 D5 2.12064 0.00000 0.00002 0.00002 0.00004 2.12068 D6 -2.09122 0.00000 0.00002 0.00002 0.00003 -2.09118 D7 0.01681 0.00000 0.00002 0.00000 0.00002 0.01684 D8 -1.03875 0.00000 0.00002 -0.00002 0.00000 -1.03875 D9 1.03258 0.00000 0.00002 -0.00002 0.00000 1.03257 D10 3.14060 0.00000 0.00002 -0.00003 -0.00001 3.14059 D11 1.65807 0.00340 0.00000 0.00000 0.00000 1.65807 D12 -0.37218 0.00176 0.00002 0.00006 0.00008 -0.37210 D13 -2.59579 0.00177 -0.00001 0.00007 0.00006 -2.59573 D14 -1.38744 0.00167 0.00011 -0.00005 0.00006 -1.38738 D15 2.86550 0.00004 0.00013 0.00001 0.00013 2.86564 D16 0.64189 0.00004 0.00010 0.00002 0.00012 0.64201 D17 1.06329 0.00039 -0.00002 0.00004 0.00002 1.06331 D18 -3.13376 0.00038 -0.00002 0.00000 -0.00002 -3.13378 D19 -1.03086 0.00038 0.00000 -0.00001 -0.00001 -1.03088 D20 -0.98140 -0.00056 0.00001 0.00001 0.00002 -0.98138 D21 1.10474 -0.00056 0.00000 -0.00002 -0.00002 1.10472 D22 -3.07555 -0.00056 0.00002 -0.00003 -0.00001 -3.07556 D23 -2.99322 0.00018 0.00000 0.00004 0.00004 -2.99318 D24 -0.90709 0.00017 0.00000 0.00000 0.00000 -0.90709 D25 1.19581 0.00018 0.00002 0.00000 0.00001 1.19582 D26 1.14032 0.00037 -0.00006 -0.00008 -0.00014 1.14018 D27 -0.96473 0.00037 -0.00007 -0.00007 -0.00015 -0.96487 D28 -3.03571 0.00037 -0.00006 -0.00008 -0.00014 -3.03585 D29 -3.10551 -0.00054 -0.00009 0.00000 -0.00009 -3.10560 D30 1.07262 -0.00054 -0.00010 0.00001 -0.00009 1.07253 D31 -0.99836 -0.00054 -0.00009 0.00000 -0.00009 -0.99845 D32 -1.10070 0.00016 -0.00010 -0.00008 -0.00018 -1.10088 D33 3.07744 0.00016 -0.00011 -0.00008 -0.00019 3.07725 D34 1.00646 0.00016 -0.00010 -0.00009 -0.00019 1.00627 D35 -3.10642 0.00000 -0.00003 -0.00005 -0.00009 -3.10651 D36 -1.02064 0.00000 -0.00001 -0.00008 -0.00010 -1.02074 D37 1.06287 0.00000 -0.00002 -0.00009 -0.00011 1.06275 D38 -0.99714 0.00000 -0.00004 -0.00003 -0.00008 -0.99722 D39 1.08864 0.00000 -0.00002 -0.00006 -0.00008 1.08856 D40 -3.11104 0.00000 -0.00003 -0.00007 -0.00010 -3.11114 D41 1.08703 0.00000 -0.00002 -0.00008 -0.00010 1.08693 D42 -3.11038 0.00000 0.00000 -0.00011 -0.00011 -3.11049 D43 -1.02687 0.00000 -0.00001 -0.00012 -0.00013 -1.02699 D44 -3.09242 0.00000 -0.00002 -0.00020 -0.00022 -3.09263 D45 -1.00800 0.00000 -0.00001 -0.00024 -0.00025 -1.00825 D46 1.10048 0.00000 -0.00003 -0.00016 -0.00019 1.10029 D47 1.08172 0.00000 -0.00003 -0.00019 -0.00022 1.08150 D48 -3.11705 0.00000 -0.00002 -0.00023 -0.00025 -3.11730 D49 -1.00857 0.00000 -0.00004 -0.00015 -0.00019 -1.00876 D50 -1.02074 0.00000 -0.00004 -0.00016 -0.00020 -1.02094 D51 1.06368 0.00000 -0.00004 -0.00020 -0.00023 1.06345 D52 -3.11103 0.00000 -0.00005 -0.00011 -0.00017 -3.11120 D53 1.09133 0.00000 -0.00020 -0.00033 -0.00053 1.09081 D54 -2.04963 0.00000 -0.00021 -0.00034 -0.00055 -2.05019 D55 -3.08876 0.00000 -0.00020 -0.00033 -0.00053 -3.08929 D56 0.05346 0.00000 -0.00020 -0.00035 -0.00055 0.05291 D57 -0.99451 0.00000 -0.00017 -0.00037 -0.00054 -0.99505 D58 2.14771 0.00000 -0.00018 -0.00039 -0.00057 2.14714 D59 -3.14033 0.00000 -0.00001 -0.00003 -0.00004 -3.14037 D60 0.00271 0.00000 0.00000 -0.00002 -0.00003 0.00268 D61 0.00067 0.00000 -0.00001 -0.00001 -0.00002 0.00065 D62 -3.13948 0.00000 0.00000 -0.00001 0.00000 -3.13948 D63 -3.14157 0.00000 0.00001 0.00003 0.00005 -3.14153 D64 -0.00132 0.00000 0.00000 0.00002 0.00002 -0.00129 D65 0.00063 0.00000 0.00001 0.00001 0.00002 0.00065 D66 3.14088 0.00000 -0.00001 0.00001 0.00000 3.14088 D67 -0.00113 0.00000 0.00001 -0.00001 0.00000 -0.00114 D68 3.14146 0.00000 0.00001 0.00000 0.00001 3.14147 D69 3.13903 0.00000 0.00000 -0.00001 -0.00002 3.13902 D70 -0.00156 0.00000 0.00000 -0.00001 0.00000 -0.00156 D71 0.00029 0.00000 0.00000 0.00003 0.00002 0.00031 D72 -3.14088 0.00000 0.00001 0.00000 0.00001 -3.14087 D73 3.14088 0.00000 -0.00001 0.00002 0.00001 3.14089 D74 -0.00029 0.00000 0.00000 -0.00001 0.00000 -0.00029 D75 0.00098 0.00000 0.00000 -0.00002 -0.00002 0.00097 D76 -3.14091 0.00000 0.00001 -0.00002 0.00000 -3.14091 D77 -3.14103 0.00000 -0.00001 0.00000 -0.00001 -3.14104 D78 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D79 -0.00146 0.00000 -0.00001 0.00000 0.00000 -0.00147 D80 3.14145 0.00000 0.00001 0.00001 0.00002 3.14147 D81 3.14043 0.00000 -0.00002 0.00000 -0.00002 3.14041 D82 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001871 0.001800 NO RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-6.859672D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340942 -0.570577 0.332273 2 6 0 0.259976 0.434206 0.979748 3 6 0 1.337910 0.326098 2.040705 4 1 0 2.310770 0.433852 1.528830 5 6 0 1.380810 -1.051781 2.735445 6 1 0 1.589546 -1.858066 2.021683 7 1 0 2.166543 -1.083004 3.497780 8 1 0 0.426237 -1.284858 3.221595 9 14 0 1.235184 1.757229 3.315608 10 6 0 -0.376701 1.629258 4.299316 11 1 0 -0.482480 2.454453 5.013343 12 1 0 -1.236634 1.665901 3.620097 13 1 0 -0.444558 0.690222 4.860403 14 6 0 1.299588 3.427336 2.419059 15 1 0 1.291631 4.250246 3.143577 16 1 0 2.210028 3.530095 1.816548 17 1 0 0.442132 3.567890 1.750638 18 6 0 2.726219 1.639356 4.479687 19 6 0 4.035726 1.773304 3.978265 20 6 0 5.150510 1.689282 4.812791 21 6 0 4.981975 1.468665 6.181517 22 6 0 3.695815 1.333287 6.704714 23 6 0 2.585321 1.417296 5.861397 24 1 0 1.592906 1.308395 6.292975 25 1 0 3.555958 1.161975 7.769300 26 1 0 5.848136 1.403256 6.835138 27 1 0 6.149493 1.796548 4.397156 28 1 0 4.193801 1.948286 2.915146 29 6 0 -1.358880 -0.394872 -0.759866 30 1 0 -1.031598 -0.878405 -1.690746 31 1 0 -2.320601 -0.854135 -0.491980 32 1 0 -1.539273 0.664044 -0.976017 33 1 0 -0.111644 -1.601420 0.601531 34 1 0 0.010967 1.447267 0.653756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337877 0.000000 3 C 2.557599 1.516331 0.000000 4 H 3.077694 2.123028 1.104573 0.000000 5 C 2.995200 2.558691 1.543715 2.127874 0.000000 6 H 2.870282 2.847437 2.198694 2.452744 1.096870 7 H 4.070687 3.503913 2.189810 2.489662 1.095219 8 H 3.073588 2.829964 2.195639 3.061189 1.096301 9 Si 4.099164 2.856162 1.919392 2.469977 2.871991 10 C 4.536297 3.585113 3.120808 4.040678 3.566862 11 H 5.575237 4.571928 4.084152 4.901725 4.577592 12 H 4.076014 3.275417 3.304214 4.298304 3.875489 13 H 4.701522 3.952390 3.355663 4.330927 3.298786 14 C 4.798888 3.480120 3.124467 3.282673 4.491012 15 H 5.814556 4.506510 4.076445 4.267425 5.318460 16 H 5.052329 3.753328 3.328127 3.111214 4.746110 17 H 4.444309 3.232249 3.375762 3.655571 4.815841 18 C 5.611802 4.447956 3.098496 3.214559 3.477747 19 C 6.159729 5.004056 3.623086 3.281667 4.071153 20 C 7.438955 6.339146 4.907000 4.519362 5.102885 21 C 8.167350 7.101112 5.633027 5.463851 5.585378 22 C 7.779981 6.737104 5.322323 5.432964 5.177151 23 C 6.563983 5.495834 4.164665 4.451255 4.161582 24 H 6.542192 5.547188 4.371697 4.896655 4.274510 25 H 8.573035 7.582292 6.199615 6.405007 5.913685 26 H 9.191733 8.151821 6.670007 6.450551 6.541536 27 H 8.015753 6.944139 5.555754 4.981970 5.797810 28 H 5.794808 4.638231 3.398860 2.785891 4.116505 29 C 1.503275 2.516807 3.954196 4.403548 4.489390 30 H 2.159715 3.243863 4.581389 4.822770 5.043901 31 H 2.163064 3.238082 4.603493 5.214611 4.914852 32 H 2.161460 2.667422 4.182464 4.598921 5.024529 33 H 1.089823 2.103549 2.808514 3.297014 2.661411 34 H 2.073375 1.092963 2.222932 2.661176 3.529184 6 7 8 9 10 6 H 0.000000 7 H 1.764230 0.000000 8 H 1.766818 1.773608 0.000000 9 Si 3.856186 2.994585 3.149210 0.000000 10 C 4.605993 3.803539 3.209090 1.892678 0.000000 11 H 5.642796 4.672030 4.244829 2.513722 1.096344 12 H 4.791719 4.376420 3.410414 2.492176 1.096434 13 H 4.323157 3.437865 2.710150 2.519211 1.095997 14 C 5.308244 4.717883 4.859174 1.896630 3.094899 15 H 6.217626 5.416132 5.602889 2.499583 3.314912 16 H 5.427648 4.910104 5.323517 2.518046 4.058139 17 H 5.552569 5.258984 5.070811 2.521221 3.305230 18 C 4.423321 2.947647 3.927306 1.895299 3.108174 19 C 4.795712 3.447203 4.790961 2.877917 4.426435 20 C 5.749299 4.280057 5.804840 4.192368 5.551335 21 C 6.315056 4.651894 6.090794 4.726007 5.681890 22 C 6.045815 4.296692 5.447654 4.209569 4.739084 23 C 5.144217 3.466058 4.351072 2.901631 3.355383 24 H 5.316994 3.723032 4.185625 3.032183 2.820812 25 H 6.783990 5.021582 6.038523 5.057241 5.265448 26 H 7.207022 5.556400 7.048449 5.813064 6.725330 27 H 6.308105 4.996457 6.605502 5.032069 6.529070 28 H 4.697737 3.692961 4.974100 2.991703 4.786146 29 C 4.309427 5.570428 4.453173 5.288685 5.536885 30 H 4.648899 6.098423 5.140193 6.094953 6.526723 31 H 4.755589 6.008745 4.639103 5.827568 5.736071 32 H 5.013657 6.066309 5.028061 5.225965 5.487473 33 H 2.230862 3.721175 2.693374 4.523348 4.917433 34 H 3.910033 4.374614 3.772367 2.946225 3.670629 11 12 13 14 15 11 H 0.000000 12 H 1.769660 0.000000 13 H 1.771254 1.765699 0.000000 14 C 3.294326 3.313241 4.061280 0.000000 15 H 3.141396 3.646647 4.316898 1.096436 0.000000 16 H 4.315798 4.313640 4.937282 1.096577 1.767223 17 H 3.569299 3.151301 4.328721 1.096253 1.768484 18 C 3.353346 4.055096 3.331610 3.078691 3.264963 19 C 4.685033 5.285603 4.692992 3.557161 3.789723 20 C 5.688259 6.497590 5.683764 4.855965 4.922983 21 C 5.674212 6.728363 5.639023 5.617158 5.530363 22 C 4.644987 5.827053 4.577958 5.337957 5.193307 23 C 3.347581 4.437631 3.272735 4.188444 4.133495 24 H 2.694093 3.908757 2.566254 4.425288 4.320180 25 H 5.057152 6.359148 4.968738 6.232828 6.005156 26 H 6.670882 7.784564 6.633702 6.654919 6.518797 27 H 6.692951 7.428038 6.702242 5.485792 5.584882 28 H 5.150364 5.483277 5.184701 3.287881 3.711306 29 C 6.497435 4.842087 5.796622 5.637577 6.621117 30 H 7.506949 5.892418 6.761861 6.392521 7.420993 31 H 6.680870 4.943151 5.878144 6.317507 7.233270 32 H 6.339938 4.713765 5.938256 5.217418 6.151904 33 H 6.004307 4.588325 4.847725 5.530223 6.532470 34 H 4.501546 3.225445 4.298430 2.949155 3.961818 16 17 18 19 20 16 H 0.000000 17 H 1.769528 0.000000 18 C 3.306609 4.047716 0.000000 19 C 3.330542 4.593123 1.408607 0.000000 20 C 4.583940 5.922396 2.447578 1.395077 0.000000 21 C 5.566520 6.682036 2.830865 2.417129 1.396598 22 C 5.561267 6.334254 2.446331 2.782566 2.412932 23 C 4.578817 5.110445 1.406515 2.403455 2.784555 24 H 5.035394 5.202156 2.163781 3.397262 3.872024 25 H 6.546356 7.190871 3.426063 3.869863 3.400234 26 H 6.553284 7.730632 3.917941 3.403453 2.158328 27 H 5.018377 6.535723 3.427874 2.154999 1.087301 28 H 2.764850 4.249025 2.167262 1.088958 2.140896 29 C 5.897488 5.024914 6.948311 7.500176 8.818751 30 H 6.499547 5.812447 7.650788 8.052764 9.333139 31 H 6.713968 5.675944 7.510350 8.203012 9.509315 32 H 5.483605 4.448926 6.993595 7.540290 8.905876 33 H 5.761846 5.324367 5.796221 6.323904 7.500246 34 H 3.244400 2.426128 4.695449 5.230425 6.615970 21 22 23 24 25 21 C 0.000000 22 C 1.395088 0.000000 23 C 2.418484 1.396939 0.000000 24 H 3.394687 2.142982 1.087661 0.000000 25 H 2.156070 1.087314 2.155787 2.460599 0.000000 26 H 1.087076 2.157404 3.405045 4.290679 2.486957 27 H 2.157441 3.399995 3.871841 4.959325 4.301216 28 H 3.394177 3.871310 3.398463 4.310899 4.958623 29 C 9.584467 9.179129 7.917183 7.833053 9.966246 30 H 10.180586 9.885533 8.682581 8.683889 10.709868 31 H 10.161622 9.631950 8.342233 8.125742 10.336700 32 H 9.716192 9.319209 8.020592 7.941284 10.133602 33 H 8.155159 7.769046 6.637202 6.615516 8.512611 34 H 7.434213 7.085562 5.809279 5.858551 7.954830 26 27 28 29 30 26 H 0.000000 27 H 2.487821 0.000000 28 H 4.289548 2.458476 0.000000 29 C 10.623485 9.368716 7.058921 0.000000 30 H 11.190506 9.787031 7.517261 1.098843 0.000000 31 H 11.203157 10.132731 7.867623 1.098905 1.760443 32 H 10.776567 9.448316 7.046883 1.095704 1.774182 33 H 9.132629 8.071851 6.040702 2.205619 2.573636 34 H 8.501998 7.198371 4.781319 2.695974 3.463001 31 32 33 34 31 H 0.000000 32 H 1.774721 0.000000 33 H 2.575595 3.107911 0.000000 34 H 3.470643 2.381773 3.051598 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2307410 0.2923318 0.2831904 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1319614559 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000010 -0.000003 -0.000007 Rot= 1.000000 0.000003 0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939670979 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003028094 -0.000161975 0.003060136 2 6 0.004609873 0.001174087 -0.004564934 3 6 -0.001423259 -0.005314886 0.000899802 4 1 -0.000158473 0.004308330 0.000602417 5 6 0.000002902 -0.000000220 -0.000001683 6 1 0.000004473 0.000000096 -0.000001658 7 1 0.000003874 -0.000000125 -0.000002501 8 1 0.000003172 -0.000000821 -0.000002521 9 14 0.000000202 -0.000004945 0.000002069 10 6 0.000001134 -0.000004230 0.000003112 11 1 -0.000002329 -0.000003966 0.000001043 12 1 -0.000001536 -0.000003600 0.000000415 13 1 0.000000104 -0.000003684 -0.000000606 14 6 -0.000004714 0.000002838 -0.000001117 15 1 -0.000004346 -0.000001088 0.000003656 16 1 -0.000003453 0.000001156 0.000002854 17 1 -0.000003195 0.000000044 0.000002743 18 6 0.000000379 0.000002041 -0.000001979 19 6 -0.000001953 0.000001631 0.000001089 20 6 0.000000194 0.000003058 0.000001613 21 6 0.000000535 0.000003010 -0.000001083 22 6 -0.000001607 -0.000001069 -0.000000439 23 6 -0.000000482 -0.000001000 0.000002111 24 1 -0.000000046 -0.000002548 0.000000218 25 1 0.000000430 -0.000001419 0.000000038 26 1 -0.000000371 0.000002188 0.000000213 27 1 -0.000001131 0.000004956 -0.000000061 28 1 -0.000001290 0.000004036 0.000000567 29 6 0.000003161 0.000000159 0.000001090 30 1 0.000001687 0.000000758 -0.000001564 31 1 0.000001309 -0.000002120 -0.000001768 32 1 -0.000000201 -0.000000573 -0.000000285 33 1 0.000004006 0.000001034 -0.000002449 34 1 -0.000000957 -0.000001150 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.005314886 RMS 0.001048162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003402839 RMS 0.000409639 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 20 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.46D-09 DEPred=-6.86D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.60D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00093 0.00104 0.00177 0.00246 0.00256 Eigenvalues --- 0.00316 0.01067 0.01285 0.01940 0.02009 Eigenvalues --- 0.02089 0.02134 0.02145 0.02359 0.02421 Eigenvalues --- 0.02480 0.02569 0.02650 0.02934 0.03135 Eigenvalues --- 0.03259 0.03714 0.03865 0.04420 0.05114 Eigenvalues --- 0.05219 0.05321 0.05356 0.05457 0.05585 Eigenvalues --- 0.07111 0.07159 0.08413 0.09130 0.11994 Eigenvalues --- 0.12276 0.12938 0.13348 0.13687 0.14342 Eigenvalues --- 0.14546 0.14955 0.15272 0.15574 0.15880 Eigenvalues --- 0.15969 0.15979 0.16007 0.16012 0.16075 Eigenvalues --- 0.16163 0.16382 0.16440 0.16730 0.17009 Eigenvalues --- 0.17358 0.17814 0.18727 0.19675 0.19871 Eigenvalues --- 0.19922 0.21665 0.21975 0.22012 0.23454 Eigenvalues --- 0.27861 0.32211 0.32877 0.33782 0.33853 Eigenvalues --- 0.33864 0.33968 0.34006 0.34010 0.34052 Eigenvalues --- 0.34106 0.34126 0.34173 0.34451 0.34466 Eigenvalues --- 0.34583 0.34939 0.35120 0.35125 0.35128 Eigenvalues --- 0.35149 0.35235 0.35918 0.41145 0.41384 Eigenvalues --- 0.43593 0.45576 0.45938 0.46361 0.59382 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.33534868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18460 -0.16093 -0.02062 -0.00305 Iteration 1 RMS(Cart)= 0.00004646 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52822 0.00000 0.00000 0.00000 0.00000 2.52822 R2 2.84078 0.00000 0.00000 0.00000 0.00000 2.84077 R3 2.05947 0.00000 0.00000 0.00000 0.00000 2.05946 R4 2.86545 0.00000 0.00000 0.00000 0.00000 2.86545 R5 2.06540 0.00000 0.00000 0.00000 0.00000 2.06540 R6 2.08734 0.00000 0.00000 0.00000 0.00000 2.08734 R7 2.91720 0.00000 0.00000 0.00000 0.00000 2.91720 R8 3.62713 0.00000 0.00000 0.00000 -0.00001 3.62712 R9 2.07278 0.00000 0.00000 0.00000 0.00000 2.07278 R10 2.06966 0.00000 0.00000 0.00000 0.00000 2.06967 R11 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R12 3.57664 0.00000 0.00000 0.00000 0.00000 3.57665 R13 3.58411 0.00000 0.00000 0.00001 0.00001 3.58412 R14 3.58160 0.00000 0.00000 0.00000 0.00000 3.58160 R15 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 R16 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R17 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 R18 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R19 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R20 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R21 2.66188 0.00000 0.00000 0.00000 0.00000 2.66188 R22 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R23 2.63631 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63633 0.00000 0.00000 0.00000 0.00000 2.63634 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63983 0.00000 0.00000 0.00000 0.00000 2.63983 R30 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05538 0.00000 0.00000 0.00000 0.00000 2.05538 R32 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 R33 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R34 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 A1 2.17482 0.00000 0.00000 0.00000 0.00000 2.17482 A2 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A3 2.01809 0.00000 0.00000 0.00000 0.00001 2.01809 A4 2.21977 0.00004 0.00000 0.00000 -0.00001 2.21977 A5 2.03694 0.00013 0.00000 0.00000 0.00000 2.03694 A6 2.02276 -0.00004 0.00001 0.00000 0.00001 2.02278 A7 1.87016 0.00000 0.00001 0.00000 0.00001 1.87018 A8 1.98044 0.00038 0.00000 0.00000 0.00001 1.98045 A9 1.95362 -0.00039 0.00000 0.00001 0.00001 1.95363 A10 1.84539 0.00116 -0.00001 -0.00001 -0.00003 1.84536 A11 1.85689 -0.00118 0.00000 -0.00001 0.00000 1.85689 A12 1.94773 0.00000 0.00000 0.00000 0.00000 1.94774 A13 1.94824 0.00000 0.00001 0.00000 0.00001 1.94825 A14 1.93761 0.00000 -0.00001 0.00000 0.00000 1.93760 A15 1.94458 0.00000 0.00001 -0.00001 0.00000 1.94458 A16 1.87073 0.00000 -0.00001 -0.00001 -0.00001 1.87072 A17 1.87337 0.00000 0.00000 0.00000 0.00000 1.87338 A18 1.88594 0.00000 0.00000 0.00001 0.00000 1.88594 A19 1.91813 0.00000 0.00000 0.00001 0.00001 1.91814 A20 1.91853 0.00000 0.00000 -0.00001 -0.00001 1.91852 A21 1.89598 0.00000 0.00001 0.00000 0.00001 1.89599 A22 1.91149 0.00000 0.00000 -0.00001 -0.00001 1.91148 A23 1.92470 0.00000 0.00000 0.00000 -0.00001 1.92469 A24 1.89482 0.00000 0.00000 0.00001 0.00000 1.89482 A25 1.94957 0.00000 0.00001 0.00000 0.00000 1.94957 A26 1.92166 0.00000 -0.00001 0.00000 -0.00001 1.92165 A27 1.95707 0.00000 0.00000 0.00001 0.00001 1.95708 A28 1.87824 0.00000 0.00000 -0.00001 -0.00001 1.87824 A29 1.88125 0.00000 0.00000 0.00000 0.00000 1.88126 A30 1.87257 0.00000 0.00000 0.00000 0.00000 1.87257 A31 1.92654 0.00000 -0.00001 0.00000 -0.00001 1.92652 A32 1.95028 0.00000 0.00000 -0.00001 -0.00001 1.95027 A33 1.95472 0.00000 0.00000 0.00001 0.00001 1.95473 A34 1.87419 0.00000 0.00000 0.00000 0.00000 1.87420 A35 1.87654 0.00000 0.00000 0.00000 0.00000 1.87654 A36 1.87798 0.00000 0.00001 0.00000 0.00001 1.87798 A37 2.10227 0.00000 0.00000 0.00001 0.00002 2.10229 A38 2.13456 0.00000 0.00000 -0.00001 -0.00001 2.13455 A39 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A40 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A41 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A42 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A43 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09389 A45 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08763 0.00000 0.00000 0.00000 0.00000 2.08763 A47 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A48 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A53 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A54 2.07119 0.00000 0.00000 0.00000 0.00000 2.07119 A55 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A56 1.94621 0.00000 0.00000 0.00001 0.00001 1.94622 A57 1.94740 0.00000 0.00000 0.00000 0.00000 1.94740 A58 1.85800 0.00000 0.00000 0.00000 -0.00001 1.85799 A59 1.88303 0.00000 0.00000 0.00000 0.00000 1.88302 A60 1.88378 0.00000 0.00000 0.00000 0.00000 1.88378 D1 -3.08754 -0.00087 -0.00001 0.00000 -0.00001 -3.08755 D2 -0.04277 0.00087 0.00000 -0.00001 -0.00001 -0.04278 D3 0.07258 -0.00087 0.00000 -0.00002 -0.00002 0.07256 D4 3.11735 0.00087 0.00001 -0.00003 -0.00002 3.11732 D5 2.12068 0.00000 0.00000 0.00000 0.00000 2.12068 D6 -2.09118 0.00000 0.00000 0.00000 0.00000 -2.09118 D7 0.01684 0.00000 0.00000 0.00000 0.00000 0.01684 D8 -1.03875 0.00000 0.00000 0.00002 0.00001 -1.03874 D9 1.03257 0.00000 0.00000 0.00002 0.00001 1.03258 D10 3.14059 0.00000 -0.00001 0.00002 0.00001 3.14061 D11 1.65807 0.00340 0.00000 0.00000 0.00000 1.65807 D12 -0.37210 0.00176 0.00001 0.00001 0.00002 -0.37208 D13 -2.59573 0.00177 0.00001 0.00000 0.00001 -2.59573 D14 -1.38738 0.00167 -0.00001 0.00002 0.00000 -1.38738 D15 2.86564 0.00003 0.00000 0.00002 0.00002 2.86566 D16 0.64201 0.00004 0.00000 0.00001 0.00001 0.64202 D17 1.06331 0.00038 0.00000 -0.00003 -0.00003 1.06328 D18 -3.13378 0.00038 0.00000 -0.00004 -0.00004 -3.13382 D19 -1.03088 0.00038 -0.00001 -0.00003 -0.00004 -1.03091 D20 -0.98138 -0.00056 0.00000 -0.00003 -0.00003 -0.98141 D21 1.10472 -0.00056 -0.00001 -0.00003 -0.00004 1.10468 D22 -3.07556 -0.00056 -0.00001 -0.00003 -0.00004 -3.07560 D23 -2.99318 0.00018 0.00000 -0.00002 -0.00001 -2.99320 D24 -0.90709 0.00017 0.00000 -0.00002 -0.00003 -0.90711 D25 1.19582 0.00017 -0.00001 -0.00002 -0.00002 1.19580 D26 1.14018 0.00037 -0.00002 -0.00002 -0.00003 1.14015 D27 -0.96487 0.00037 -0.00002 -0.00001 -0.00002 -0.96489 D28 -3.03585 0.00037 -0.00002 -0.00001 -0.00003 -3.03588 D29 -3.10560 -0.00054 0.00000 -0.00002 -0.00002 -3.10562 D30 1.07253 -0.00054 0.00000 -0.00001 -0.00001 1.07253 D31 -0.99845 -0.00054 0.00000 -0.00001 -0.00001 -0.99846 D32 -1.10088 0.00017 -0.00002 -0.00003 -0.00005 -1.10093 D33 3.07725 0.00017 -0.00002 -0.00002 -0.00004 3.07722 D34 1.00627 0.00017 -0.00002 -0.00002 -0.00004 1.00623 D35 -3.10651 0.00000 -0.00001 -0.00001 -0.00001 -3.10652 D36 -1.02074 0.00000 -0.00001 -0.00002 -0.00003 -1.02077 D37 1.06275 0.00000 -0.00001 -0.00002 -0.00003 1.06272 D38 -0.99722 0.00000 -0.00001 -0.00002 -0.00003 -0.99724 D39 1.08856 0.00000 -0.00001 -0.00003 -0.00004 1.08851 D40 -3.11114 0.00000 -0.00001 -0.00003 -0.00004 -3.11118 D41 1.08693 0.00000 -0.00001 -0.00002 -0.00003 1.08690 D42 -3.11049 0.00000 -0.00002 -0.00003 -0.00005 -3.11053 D43 -1.02699 0.00000 -0.00002 -0.00003 -0.00005 -1.02704 D44 -3.09263 0.00000 -0.00004 0.00003 -0.00001 -3.09264 D45 -1.00825 0.00000 -0.00005 0.00003 -0.00002 -1.00826 D46 1.10029 0.00000 -0.00003 0.00003 -0.00001 1.10029 D47 1.08150 0.00000 -0.00004 0.00003 -0.00001 1.08149 D48 -3.11730 0.00000 -0.00004 0.00002 -0.00002 -3.11732 D49 -1.00876 0.00000 -0.00003 0.00002 -0.00001 -1.00877 D50 -1.02094 0.00000 -0.00003 0.00003 0.00000 -1.02093 D51 1.06345 0.00000 -0.00004 0.00003 -0.00001 1.06344 D52 -3.11120 0.00000 -0.00002 0.00003 0.00000 -3.11120 D53 1.09081 0.00000 -0.00007 0.00004 -0.00003 1.09078 D54 -2.05019 0.00000 -0.00008 0.00006 -0.00001 -2.05020 D55 -3.08929 0.00000 -0.00007 0.00006 -0.00001 -3.08930 D56 0.05291 0.00000 -0.00008 0.00008 0.00001 0.05291 D57 -0.99505 0.00000 -0.00008 0.00005 -0.00002 -0.99508 D58 2.14714 0.00000 -0.00008 0.00007 -0.00001 2.14713 D59 -3.14037 0.00000 -0.00001 0.00002 0.00001 -3.14036 D60 0.00268 0.00000 0.00000 0.00003 0.00002 0.00270 D61 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D62 -3.13948 0.00000 0.00000 0.00001 0.00001 -3.13948 D63 -3.14153 0.00000 0.00001 -0.00003 -0.00002 -3.14154 D64 -0.00129 0.00000 0.00000 -0.00002 -0.00001 -0.00131 D65 0.00065 0.00000 0.00000 -0.00001 0.00000 0.00065 D66 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D67 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00113 D68 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D69 3.13902 0.00000 0.00000 0.00000 -0.00001 3.13901 D70 -0.00156 0.00000 0.00000 -0.00001 -0.00001 -0.00157 D71 0.00031 0.00000 0.00001 0.00000 0.00000 0.00032 D72 -3.14087 0.00000 0.00000 -0.00001 -0.00001 -3.14088 D73 3.14089 0.00000 0.00000 0.00000 0.00001 3.14090 D74 -0.00029 0.00000 0.00000 0.00000 -0.00001 -0.00030 D75 0.00097 0.00000 0.00000 -0.00001 -0.00001 0.00095 D76 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14092 D77 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D78 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D79 -0.00147 0.00000 0.00000 0.00001 0.00001 -0.00146 D80 3.14147 0.00000 0.00000 0.00000 0.00001 3.14148 D81 3.14041 0.00000 0.00000 0.00001 0.00000 3.14041 D82 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.902684D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3379 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5163 -DE/DX = 0.0 ! ! R5 R(2,34) 1.093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1046 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5437 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9194 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0952 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8927 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8966 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8953 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0964 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6082 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.7562 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6278 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.1837 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.7081 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.8958 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.1525 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.4708 -DE/DX = 0.0004 ! ! A9 A(2,3,9) 111.9342 -DE/DX = -0.0004 ! ! A10 A(4,3,5) 105.7329 -DE/DX = 0.0012 ! ! A11 A(4,3,9) 106.3922 -DE/DX = -0.0012 ! ! A12 A(5,3,9) 111.597 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.6258 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.0167 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.416 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.1851 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.3365 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0562 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9007 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.9235 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6317 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5205 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2771 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.5652 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.7019 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1032 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1317 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6155 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7879 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2903 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.3824 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7426 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.9974 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3835 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5179 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6001 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4513 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3013 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2474 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6144 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8515 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.534 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9563 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9714 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0723 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6121 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1734 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2145 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0425 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0702 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8872 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5272 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8022 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6705 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.2441 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5099 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5776 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4554 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8895 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9328 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -176.903 -DE/DX = -0.0009 ! ! D2 D(29,1,2,34) -2.4507 -DE/DX = 0.0009 ! ! D3 D(33,1,2,3) 4.1584 -DE/DX = -0.0009 ! ! D4 D(33,1,2,34) 178.6107 -DE/DX = 0.0009 ! ! D5 D(2,1,29,30) 121.506 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.816 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.9646 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.5161 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.162 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9426 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 95.0002 -DE/DX = 0.0034 ! ! D12 D(1,2,3,5) -21.32 -DE/DX = 0.0018 ! ! D13 D(1,2,3,9) -148.7246 -DE/DX = 0.0018 ! ! D14 D(34,2,3,4) -79.491 -DE/DX = 0.0017 ! ! D15 D(34,2,3,5) 164.1889 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 36.7842 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.9229 -DE/DX = 0.0004 ! ! D18 D(2,3,5,7) -179.5525 -DE/DX = 0.0004 ! ! D19 D(2,3,5,8) -59.0648 -DE/DX = 0.0004 ! ! D20 D(4,3,5,6) -56.2289 -DE/DX = -0.0006 ! ! D21 D(4,3,5,7) 63.2957 -DE/DX = -0.0006 ! ! D22 D(4,3,5,8) -176.2166 -DE/DX = -0.0006 ! ! D23 D(9,3,5,6) -171.4969 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -51.9723 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 68.5154 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 65.3276 -DE/DX = 0.0004 ! ! D27 D(2,3,9,14) -55.2831 -DE/DX = 0.0004 ! ! D28 D(2,3,9,18) -173.9415 -DE/DX = 0.0004 ! ! D29 D(4,3,9,10) -177.9378 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 61.4516 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -57.2068 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -63.0757 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 176.3136 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 57.6552 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) -177.9899 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.484 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.8913 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.1363 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.3696 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.2551 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 62.2764 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.2177 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.8424 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.1948 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.7682 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.0421 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.9653 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.6081 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -57.7978 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.4955 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.9311 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.2586 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.4985 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.467 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.0031 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.0314 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.0124 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 123.0221 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9299 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1536 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0373 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8792 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9961 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0741 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0373 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9593 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0652 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9929 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8524 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0896 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0178 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9586 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9597 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0167 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0554 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.961 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9682 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0154 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0841 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.993 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9323 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00881943 RMS(Int)= 0.00512903 Iteration 2 RMS(Cart)= 0.00012531 RMS(Int)= 0.00512885 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00512885 Iteration 1 RMS(Cart)= 0.00541721 RMS(Int)= 0.00311859 Iteration 2 RMS(Cart)= 0.00331449 RMS(Int)= 0.00347044 Iteration 3 RMS(Cart)= 0.00202322 RMS(Int)= 0.00396484 Iteration 4 RMS(Cart)= 0.00123326 RMS(Int)= 0.00433515 Iteration 5 RMS(Cart)= 0.00075110 RMS(Int)= 0.00457961 Iteration 6 RMS(Cart)= 0.00045721 RMS(Int)= 0.00473423 Iteration 7 RMS(Cart)= 0.00027823 RMS(Int)= 0.00483024 Iteration 8 RMS(Cart)= 0.00016928 RMS(Int)= 0.00488932 Iteration 9 RMS(Cart)= 0.00010298 RMS(Int)= 0.00492549 Iteration 10 RMS(Cart)= 0.00006264 RMS(Int)= 0.00494758 Iteration 11 RMS(Cart)= 0.00003810 RMS(Int)= 0.00496105 Iteration 12 RMS(Cart)= 0.00002318 RMS(Int)= 0.00496925 Iteration 13 RMS(Cart)= 0.00001410 RMS(Int)= 0.00497425 Iteration 14 RMS(Cart)= 0.00000857 RMS(Int)= 0.00497729 Iteration 15 RMS(Cart)= 0.00000522 RMS(Int)= 0.00497914 Iteration 16 RMS(Cart)= 0.00000317 RMS(Int)= 0.00498026 Iteration 17 RMS(Cart)= 0.00000193 RMS(Int)= 0.00498095 Iteration 18 RMS(Cart)= 0.00000117 RMS(Int)= 0.00498136 Iteration 19 RMS(Cart)= 0.00000071 RMS(Int)= 0.00498161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352007 -0.561996 0.343085 2 6 0 0.286492 0.434996 0.966323 3 6 0 1.356967 0.313544 2.033384 4 1 0 2.331662 0.461063 1.534936 5 6 0 1.397161 -1.063867 2.729219 6 1 0 1.617801 -1.869586 2.018393 7 1 0 2.173789 -1.091543 3.500976 8 1 0 0.437763 -1.300672 3.203949 9 14 0 1.240964 1.745775 3.305911 10 6 0 -0.375052 1.611125 4.281926 11 1 0 -0.488367 2.436696 4.994365 12 1 0 -1.231831 1.642694 3.598473 13 1 0 -0.441048 0.672477 4.843879 14 6 0 1.301493 3.415031 2.407496 15 1 0 1.285937 4.238814 3.130903 16 1 0 2.214352 3.521511 1.809306 17 1 0 0.446627 3.550492 1.734720 18 6 0 2.726864 1.636771 4.477402 19 6 0 4.038136 1.776516 3.982214 20 6 0 5.149227 1.699063 4.822291 21 6 0 4.975080 1.479384 6.190465 22 6 0 3.687052 1.338342 6.707544 23 6 0 2.580298 1.415801 5.858700 24 1 0 1.586328 1.302573 6.285565 25 1 0 3.542833 1.167712 7.771658 26 1 0 5.838343 1.419078 6.848401 27 1 0 6.149692 1.810710 4.411400 28 1 0 4.200551 1.950909 2.919651 29 6 0 -1.379749 -0.373931 -0.737767 30 1 0 -1.079524 -0.881090 -1.665253 31 1 0 -2.350430 -0.801076 -0.449571 32 1 0 -1.532752 0.686323 -0.968211 33 1 0 -0.148559 -1.594775 0.625508 34 1 0 0.047782 1.451763 0.644173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337946 0.000000 3 C 2.558177 1.516340 0.000000 4 H 3.109539 2.122904 1.104646 0.000000 5 C 3.000850 2.566707 1.543717 2.150585 0.000000 6 H 2.897688 2.861876 2.198707 2.485005 1.096876 7 H 4.078276 3.509512 2.189815 2.510143 1.095228 8 H 3.058418 2.835912 2.195643 3.078338 1.096307 9 Si 4.079424 2.846547 1.919392 2.444679 2.872466 10 C 4.498606 3.579685 3.120825 4.024288 3.564719 11 H 5.535806 4.564245 4.084170 4.880916 4.576030 12 H 4.028933 3.269870 3.304243 4.284031 3.872038 13 H 4.667868 3.952360 3.355677 4.322235 3.296314 14 C 4.776254 3.462343 3.124462 3.247852 4.491458 15 H 5.788140 4.489246 4.076438 4.232264 5.319037 16 H 5.040935 3.735484 3.328119 3.074961 4.747603 17 H 4.414411 3.212848 3.375760 3.624617 4.815066 18 C 5.604159 4.441549 3.098511 3.193209 3.481049 19 C 6.163218 4.997010 3.623106 3.260620 4.075846 20 C 7.445753 6.333446 4.907026 4.503112 5.108104 21 C 8.169268 7.096849 5.633050 5.449641 5.590157 22 C 7.773778 6.733607 5.322338 5.418725 5.180857 23 C 6.552259 5.491710 4.164679 4.434894 4.164399 24 H 6.522793 5.544060 4.371708 4.881817 4.275912 25 H 8.564191 7.579790 6.199630 6.392417 5.916929 26 H 9.195881 8.148025 6.670032 6.437975 6.546508 27 H 8.028263 6.938174 5.555779 4.967188 5.803403 28 H 5.803376 4.629616 3.398883 2.762214 4.121182 29 C 1.503284 2.516872 3.954935 4.431361 4.495246 30 H 2.159751 3.243960 4.587325 4.866084 5.047649 31 H 2.163136 3.238208 4.599156 5.239585 4.921200 32 H 2.161471 2.667440 4.183183 4.609792 5.031755 33 H 1.089856 2.103662 2.808986 3.347391 2.663966 34 H 2.075020 1.092967 2.222480 2.644060 3.535058 6 7 8 9 10 6 H 0.000000 7 H 1.764235 0.000000 8 H 1.766832 1.773625 0.000000 9 Si 3.856234 2.993089 3.152200 0.000000 10 C 4.605474 3.796167 3.209559 1.892682 0.000000 11 H 5.642377 4.665378 4.246320 2.513730 1.096347 12 H 4.790946 4.368501 3.406846 2.492175 1.096438 13 H 4.322535 3.428195 2.712009 2.519222 1.095996 14 C 5.308355 4.718666 4.859859 1.896636 3.094893 15 H 6.217746 5.416451 5.604520 2.499579 3.314889 16 H 5.428031 4.913620 5.324917 2.518044 4.058132 17 H 5.552420 5.258445 5.068778 2.521234 3.305232 18 C 4.423944 2.950084 3.935764 1.895302 3.108175 19 C 4.796736 3.454438 4.799736 2.877933 4.426445 20 C 5.750484 4.287958 5.815095 4.192387 5.551341 21 C 6.316099 4.657280 6.102068 4.726017 5.681883 22 C 6.046548 4.298417 5.458705 4.209567 4.739064 23 C 5.144718 3.465673 4.360893 2.901626 3.355363 24 H 5.317174 3.718983 4.194335 3.032168 2.820777 25 H 6.784614 5.021677 6.049657 5.057238 5.265422 26 H 7.208138 5.562143 7.060123 5.813077 6.725322 27 H 6.309445 5.005972 6.615495 5.032090 6.529080 28 H 4.698835 3.701651 4.981183 2.991727 4.786167 29 C 4.338054 5.577593 4.438392 5.264278 5.490645 30 H 4.671396 6.108867 5.117356 6.082561 6.486629 31 H 4.793685 6.013298 4.622967 5.786900 5.666383 32 H 5.037704 6.072305 5.023744 5.204235 5.455224 33 H 2.266204 3.730263 2.660569 4.502733 4.868109 34 H 3.922346 4.376029 3.778947 2.931719 3.665710 11 12 13 14 15 11 H 0.000000 12 H 1.769659 0.000000 13 H 1.771258 1.765700 0.000000 14 C 3.294332 3.313206 4.061282 0.000000 15 H 3.141381 3.646590 4.316888 1.096439 0.000000 16 H 4.315798 4.313612 4.937284 1.096577 1.767228 17 H 3.569319 3.151268 4.328719 1.096254 1.768490 18 C 3.353333 4.055098 3.331641 3.078702 3.264960 19 C 4.685031 5.285615 4.693022 3.557202 3.789755 20 C 5.688249 6.497601 5.683794 4.856011 4.923021 21 C 5.674184 6.728361 5.639046 5.617191 5.530384 22 C 4.644943 5.827038 4.577973 5.337972 5.193308 23 C 3.347538 4.437616 3.272755 4.188445 4.133479 24 H 2.694029 3.908730 2.566268 4.425272 4.320143 25 H 5.057099 6.359128 4.968748 6.232839 6.005152 26 H 6.670851 7.784562 6.633722 6.654959 6.518827 27 H 6.692947 7.428053 6.702273 5.485847 5.584933 28 H 5.150377 5.483300 5.184736 3.287932 3.711349 29 C 6.446047 4.784520 5.755945 5.606958 6.584065 30 H 7.463757 5.839477 6.722352 6.380688 7.403508 31 H 6.602037 4.859006 5.817019 6.266972 7.172410 32 H 6.301338 4.675447 5.913747 5.184033 6.112932 33 H 5.954422 4.526942 4.797982 5.511469 6.508882 34 H 4.492407 3.225175 4.299275 2.921562 3.935036 16 17 18 19 20 16 H 0.000000 17 H 1.769536 0.000000 18 C 3.306607 4.047730 0.000000 19 C 3.330574 4.593165 1.408608 0.000000 20 C 4.583981 5.922443 2.447585 1.395081 0.000000 21 C 5.566548 6.682069 2.830871 2.417131 1.396598 22 C 5.561277 6.334268 2.446335 2.782567 2.412935 23 C 4.578812 5.110448 1.406518 2.403458 2.784561 24 H 5.035374 5.202139 2.163784 3.397265 3.872031 25 H 6.546363 7.190880 3.426068 3.869865 3.400236 26 H 6.553321 7.730671 3.917949 3.403459 2.158331 27 H 5.018429 6.535780 3.427881 2.155003 1.087303 28 H 2.764895 4.249080 2.167263 1.088959 2.140899 29 C 5.880443 4.984971 6.935790 7.500408 8.822646 30 H 6.504235 5.790325 7.652478 8.071381 9.356428 31 H 6.680159 5.615230 7.483120 8.191366 9.502004 32 H 5.458359 4.407634 6.978710 7.531934 8.899686 33 H 5.758568 5.297015 5.792067 6.337310 7.518570 34 H 3.214875 2.398548 4.680316 5.212572 6.598679 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418490 1.396940 0.000000 24 H 3.394694 2.142986 1.087663 0.000000 25 H 2.156072 1.087315 2.155790 2.460604 0.000000 26 H 1.087078 2.157408 3.405052 4.290687 2.486957 27 H 2.157444 3.400001 3.871848 4.959334 4.301221 28 H 3.394180 3.871312 3.398466 4.310903 4.958626 29 C 9.582225 9.167171 7.899272 7.806118 9.950819 30 H 10.195213 9.886853 8.676398 8.665486 10.706029 31 H 10.146610 9.604822 8.307883 8.079942 10.305110 32 H 9.707084 9.305306 8.003502 7.919955 10.118232 33 H 8.165224 7.765711 6.625446 6.590956 8.504421 34 H 7.418921 7.072597 5.797088 5.849332 7.943369 26 27 28 29 30 26 H 0.000000 27 H 2.487828 0.000000 28 H 4.289555 2.458479 0.000000 29 C 10.623826 9.379716 7.065504 0.000000 30 H 11.208477 9.820034 7.544585 1.098897 0.000000 31 H 11.191313 10.134227 7.863869 1.098969 1.760536 32 H 10.768909 9.445868 7.041692 1.095743 1.774279 33 H 9.146076 8.099277 6.062156 2.205631 2.573641 34 H 8.486702 7.180122 4.761559 2.698289 3.470802 31 32 33 34 31 H 0.000000 32 H 1.774808 0.000000 33 H 2.575653 3.107948 0.000000 34 H 3.467417 2.384066 3.052915 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2378888 0.2924535 0.2837711 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.5595025529 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006299 -0.004139 -0.003827 Rot= 1.000000 -0.000003 0.000222 -0.000252 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940234840 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002578471 -0.000019907 0.002762401 2 6 0.003047079 -0.000037120 -0.002106872 3 6 -0.002204922 -0.001654488 0.000958903 4 1 0.000149975 0.000955405 0.000466556 5 6 0.001219100 0.000640655 -0.001799589 6 1 -0.000076578 -0.000163834 -0.000129845 7 1 -0.000018775 0.000043254 -0.000040995 8 1 0.000015749 0.000358556 -0.000144407 9 14 -0.000979385 -0.000117235 0.000952587 10 6 0.000023941 0.000269127 0.000179732 11 1 -0.000091295 -0.000023510 0.000057649 12 1 0.000040805 -0.000015394 -0.000022736 13 1 0.000014970 -0.000009637 0.000005565 14 6 0.000054816 -0.000054173 -0.000088701 15 1 0.000026939 -0.000051484 0.000022985 16 1 0.000011832 0.000056655 -0.000024355 17 1 0.000032454 0.000049272 0.000066743 18 6 0.000034080 0.000030781 -0.000037997 19 6 -0.000000734 -0.000012322 0.000038054 20 6 0.000014014 0.000001995 -0.000008465 21 6 0.000004091 0.000002700 -0.000011874 22 6 -0.000006554 -0.000002057 -0.000009390 23 6 -0.000009396 -0.000018851 0.000019406 24 1 0.000006900 0.000005407 -0.000001463 25 1 -0.000000904 -0.000000054 -0.000001788 26 1 -0.000001603 0.000004182 -0.000002938 27 1 -0.000002494 0.000004030 0.000001745 28 1 0.000025807 0.000018821 -0.000005915 29 6 0.000041592 -0.000040783 -0.000079748 30 1 -0.000040561 0.000046424 -0.000000631 31 1 0.000034008 0.000010722 0.000004222 32 1 -0.000004598 -0.000022930 -0.000000795 33 1 0.000302495 0.000022356 -0.000093773 34 1 0.000915621 -0.000276565 -0.000924272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003047079 RMS 0.000678362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002182333 RMS 0.000354681 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 21 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00093 0.00104 0.00177 0.00246 0.00256 Eigenvalues --- 0.00316 0.01064 0.01285 0.01940 0.02009 Eigenvalues --- 0.02089 0.02134 0.02145 0.02359 0.02419 Eigenvalues --- 0.02480 0.02569 0.02650 0.02935 0.03135 Eigenvalues --- 0.03260 0.03662 0.03864 0.04446 0.05114 Eigenvalues --- 0.05212 0.05322 0.05357 0.05458 0.05585 Eigenvalues --- 0.07111 0.07159 0.08415 0.09133 0.11997 Eigenvalues --- 0.12277 0.12956 0.13357 0.13689 0.14340 Eigenvalues --- 0.14543 0.14951 0.15280 0.15575 0.15879 Eigenvalues --- 0.15970 0.15979 0.16007 0.16012 0.16076 Eigenvalues --- 0.16163 0.16385 0.16443 0.16732 0.17017 Eigenvalues --- 0.17361 0.17808 0.18725 0.19676 0.19870 Eigenvalues --- 0.19922 0.21680 0.21975 0.22012 0.23454 Eigenvalues --- 0.27857 0.32216 0.32877 0.33782 0.33853 Eigenvalues --- 0.33864 0.33968 0.34006 0.34010 0.34052 Eigenvalues --- 0.34106 0.34126 0.34173 0.34451 0.34466 Eigenvalues --- 0.34583 0.34939 0.35120 0.35125 0.35128 Eigenvalues --- 0.35149 0.35238 0.35918 0.41145 0.41384 Eigenvalues --- 0.43593 0.45576 0.45938 0.46361 0.59382 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.71299575D-04 EMin= 9.34084375D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02141512 RMS(Int)= 0.00043529 Iteration 2 RMS(Cart)= 0.00052994 RMS(Int)= 0.00004856 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004856 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52835 -0.00013 0.00000 0.00010 0.00010 2.52845 R2 2.84080 0.00003 0.00000 0.00001 0.00001 2.84080 R3 2.05953 0.00001 0.00000 -0.00056 -0.00056 2.05897 R4 2.86547 -0.00093 0.00000 -0.00353 -0.00353 2.86193 R5 2.06541 -0.00019 0.00000 -0.00014 -0.00014 2.06527 R6 2.08748 0.00005 0.00000 0.00008 0.00008 2.08755 R7 2.91720 -0.00170 0.00000 -0.00196 -0.00196 2.91524 R8 3.62713 0.00089 0.00000 0.00159 0.00159 3.62872 R9 2.07280 0.00019 0.00000 0.00035 0.00035 2.07315 R10 2.06968 -0.00004 0.00000 -0.00022 -0.00022 2.06946 R11 2.07172 -0.00015 0.00000 0.00011 0.00011 2.07183 R12 3.57665 0.00010 0.00000 -0.00020 -0.00020 3.57645 R13 3.58412 0.00002 0.00000 0.00019 0.00019 3.58432 R14 3.58160 0.00004 0.00000 0.00002 0.00002 3.58162 R15 2.07180 0.00003 0.00000 -0.00004 -0.00004 2.07176 R16 2.07197 -0.00002 0.00000 0.00005 0.00005 2.07201 R17 2.07113 0.00001 0.00000 -0.00008 -0.00008 2.07105 R18 2.07197 -0.00003 0.00000 -0.00004 -0.00004 2.07193 R19 2.07223 0.00003 0.00000 0.00001 0.00001 2.07224 R20 2.07162 -0.00006 0.00000 -0.00009 -0.00009 2.07153 R21 2.66188 0.00003 0.00000 -0.00007 -0.00007 2.66181 R22 2.65793 0.00001 0.00000 0.00017 0.00017 2.65811 R23 2.63632 -0.00001 0.00000 0.00008 0.00008 2.63640 R24 2.05783 0.00001 0.00000 0.00001 0.00001 2.05784 R25 2.63919 -0.00001 0.00000 -0.00007 -0.00007 2.63912 R26 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R27 2.63634 0.00000 0.00000 0.00008 0.00008 2.63642 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63983 -0.00001 0.00000 -0.00011 -0.00011 2.63972 R30 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05539 -0.00001 0.00000 0.00000 0.00000 2.05538 R32 2.07661 -0.00003 0.00000 -0.00004 -0.00004 2.07658 R33 2.07675 -0.00003 0.00000 -0.00003 -0.00003 2.07672 R34 2.07065 -0.00002 0.00000 -0.00007 -0.00007 2.07058 A1 2.17482 0.00009 0.00000 -0.00039 -0.00039 2.17443 A2 2.09018 -0.00019 0.00000 -0.00013 -0.00013 2.09005 A3 2.01805 0.00010 0.00000 0.00054 0.00054 2.01859 A4 2.22058 -0.00056 0.00000 0.00153 0.00131 2.22189 A5 2.03945 0.00025 0.00000 -0.00025 -0.00048 2.03897 A6 2.02207 0.00035 0.00000 -0.00299 -0.00322 2.01885 A7 1.86992 0.00024 0.00000 -0.00093 -0.00136 1.86856 A8 1.99002 -0.00052 0.00000 -0.00647 -0.00654 1.98347 A9 1.94348 0.00022 0.00000 0.00754 0.00749 1.95097 A10 1.87504 -0.00030 0.00000 -0.02764 -0.02770 1.84735 A11 1.82641 -0.00005 0.00000 0.02831 0.02831 1.85471 A12 1.94823 0.00042 0.00000 0.00063 0.00071 1.94894 A13 1.94825 0.00014 0.00000 -0.00108 -0.00108 1.94716 A14 1.93760 0.00004 0.00000 -0.00014 -0.00014 1.93746 A15 1.94457 -0.00054 0.00000 0.00088 0.00088 1.94545 A16 1.87072 0.00003 0.00000 0.00095 0.00095 1.87167 A17 1.87338 0.00016 0.00000 0.00008 0.00008 1.87346 A18 1.88594 0.00020 0.00000 -0.00066 -0.00066 1.88528 A19 1.91814 0.00026 0.00000 0.00082 0.00082 1.91896 A20 1.91852 -0.00007 0.00000 -0.00105 -0.00105 1.91747 A21 1.89599 -0.00011 0.00000 0.00018 0.00018 1.89617 A22 1.91148 -0.00005 0.00000 -0.00032 -0.00032 1.91116 A23 1.92469 -0.00005 0.00000 0.00006 0.00006 1.92475 A24 1.89482 0.00002 0.00000 0.00030 0.00030 1.89512 A25 1.94957 0.00017 0.00000 -0.00004 -0.00004 1.94953 A26 1.92166 -0.00009 0.00000 -0.00102 -0.00102 1.92063 A27 1.95708 -0.00004 0.00000 0.00089 0.00089 1.95797 A28 1.87824 -0.00002 0.00000 0.00006 0.00006 1.87829 A29 1.88126 -0.00006 0.00000 0.00016 0.00016 1.88142 A30 1.87257 0.00003 0.00000 -0.00006 -0.00006 1.87251 A31 1.92652 -0.00010 0.00000 -0.00011 -0.00011 1.92642 A32 1.95027 0.00008 0.00000 -0.00041 -0.00041 1.94986 A33 1.95473 0.00006 0.00000 -0.00029 -0.00029 1.95444 A34 1.87420 -0.00001 0.00000 0.00005 0.00005 1.87425 A35 1.87654 0.00000 0.00000 0.00029 0.00029 1.87684 A36 1.87799 -0.00004 0.00000 0.00051 0.00051 1.87850 A37 2.10229 0.00005 0.00000 0.00071 0.00071 2.10300 A38 2.13455 -0.00003 0.00000 -0.00068 -0.00068 2.13387 A39 2.04635 -0.00002 0.00000 -0.00003 -0.00003 2.04632 A40 2.12258 0.00001 0.00000 0.00004 0.00004 2.12262 A41 2.09180 0.00002 0.00000 0.00001 0.00001 2.09181 A42 2.06881 -0.00003 0.00000 -0.00005 -0.00005 2.06876 A43 2.09363 -0.00001 0.00000 -0.00002 -0.00002 2.09361 A44 2.09389 0.00000 0.00000 -0.00009 -0.00009 2.09380 A45 2.09566 0.00000 0.00000 0.00011 0.00011 2.09577 A46 2.08762 0.00000 0.00000 0.00001 0.00001 2.08763 A47 2.09742 0.00000 0.00000 0.00011 0.00011 2.09753 A48 2.09814 0.00000 0.00000 -0.00012 -0.00012 2.09802 A49 2.09514 0.00001 0.00000 0.00003 0.00003 2.09517 A50 2.09562 0.00000 0.00000 -0.00006 -0.00006 2.09556 A51 2.09243 -0.00001 0.00000 0.00003 0.00003 2.09246 A52 2.12105 0.00000 0.00000 -0.00002 -0.00002 2.12103 A53 2.09094 0.00000 0.00000 0.00005 0.00005 2.09099 A54 2.07119 0.00000 0.00000 -0.00003 -0.00003 2.07116 A55 1.94156 0.00008 0.00000 0.00009 0.00009 1.94164 A56 1.94624 -0.00003 0.00000 0.00049 0.00049 1.94672 A57 1.94736 0.00000 0.00000 0.00021 0.00021 1.94756 A58 1.85800 -0.00001 0.00000 -0.00028 -0.00028 1.85772 A59 1.88306 -0.00004 0.00000 -0.00039 -0.00039 1.88267 A60 1.88379 0.00000 0.00000 -0.00017 -0.00017 1.88362 D1 -3.10980 -0.00048 0.00000 0.01976 0.01977 -3.09002 D2 -0.02053 0.00039 0.00000 -0.02173 -0.02175 -0.04228 D3 0.05031 -0.00061 0.00000 0.01828 0.01829 0.06860 D4 3.13958 0.00026 0.00000 -0.02322 -0.02323 3.11635 D5 2.12069 -0.00007 0.00000 -0.00170 -0.00170 2.11898 D6 -2.09118 -0.00005 0.00000 -0.00167 -0.00167 -2.09285 D7 0.01684 -0.00007 0.00000 -0.00140 -0.00140 0.01544 D8 -1.03873 0.00005 0.00000 -0.00028 -0.00028 -1.03901 D9 1.03259 0.00007 0.00000 -0.00025 -0.00025 1.03234 D10 3.14061 0.00004 0.00000 0.00002 0.00002 3.14063 D11 1.74533 0.00166 0.00000 0.00000 0.00001 1.74533 D12 -0.32685 0.00218 0.00000 0.03894 0.03894 -0.28791 D13 -2.55047 0.00185 0.00000 0.03698 0.03699 -2.51348 D14 -1.34439 0.00080 0.00000 0.04107 0.04105 -1.30334 D15 2.86662 0.00132 0.00000 0.08000 0.07998 2.94660 D16 0.64300 0.00099 0.00000 0.07805 0.07803 0.72103 D17 1.07331 -0.00026 0.00000 -0.01683 -0.01676 1.05655 D18 -3.12379 -0.00010 0.00000 -0.01645 -0.01638 -3.14017 D19 -1.02088 -0.00018 0.00000 -0.01679 -0.01672 -1.03760 D20 -0.99595 -0.00004 0.00000 0.00696 0.00688 -0.98907 D21 1.09013 0.00011 0.00000 0.00734 0.00726 1.09739 D22 -3.09014 0.00003 0.00000 0.00700 0.00692 -3.08322 D23 -2.98871 -0.00003 0.00000 -0.01132 -0.01131 -3.00002 D24 -0.90262 0.00013 0.00000 -0.01094 -0.01092 -0.91355 D25 1.20029 0.00004 0.00000 -0.01128 -0.01126 1.18902 D26 1.14950 -0.00020 0.00000 -0.00675 -0.00681 1.14269 D27 -0.95554 -0.00026 0.00000 -0.00620 -0.00626 -0.96180 D28 -3.02652 -0.00017 0.00000 -0.00607 -0.00613 -3.03265 D29 -3.11929 0.00016 0.00000 0.01151 0.01158 -3.10771 D30 1.05885 0.00010 0.00000 0.01206 0.01213 1.07098 D31 -1.01213 0.00019 0.00000 0.01220 0.01226 -0.99987 D32 -1.09659 -0.00002 0.00000 -0.00470 -0.00471 -1.10130 D33 3.08155 -0.00008 0.00000 -0.00416 -0.00416 3.07739 D34 1.01057 0.00001 0.00000 -0.00402 -0.00403 1.00654 D35 -3.10652 -0.00001 0.00000 0.00479 0.00479 -3.10173 D36 -1.02077 0.00001 0.00000 0.00416 0.00416 -1.01661 D37 1.06272 -0.00003 0.00000 0.00398 0.00398 1.06670 D38 -0.99724 0.00003 0.00000 0.00381 0.00381 -0.99343 D39 1.08851 0.00006 0.00000 0.00318 0.00318 1.09169 D40 -3.11118 0.00001 0.00000 0.00300 0.00300 -3.10818 D41 1.08690 -0.00001 0.00000 0.00401 0.00401 1.09091 D42 -3.11053 0.00001 0.00000 0.00338 0.00338 -3.10715 D43 -1.02704 -0.00003 0.00000 0.00320 0.00320 -1.02384 D44 -3.09264 0.00016 0.00000 0.00701 0.00701 -3.08563 D45 -1.00826 0.00013 0.00000 0.00674 0.00674 -1.00153 D46 1.10029 0.00018 0.00000 0.00690 0.00690 1.10719 D47 1.08149 -0.00009 0.00000 0.00686 0.00686 1.08835 D48 -3.11732 -0.00012 0.00000 0.00659 0.00659 -3.11073 D49 -1.00877 -0.00007 0.00000 0.00675 0.00675 -1.00202 D50 -1.02093 -0.00001 0.00000 0.00680 0.00680 -1.01413 D51 1.06344 -0.00004 0.00000 0.00653 0.00653 1.06997 D52 -3.11120 0.00001 0.00000 0.00670 0.00670 -3.10450 D53 1.09078 -0.00012 0.00000 -0.00372 -0.00372 1.08706 D54 -2.05020 -0.00012 0.00000 -0.00353 -0.00353 -2.05373 D55 -3.08930 0.00010 0.00000 -0.00256 -0.00256 -3.09186 D56 0.05291 0.00011 0.00000 -0.00237 -0.00237 0.05054 D57 -0.99508 0.00002 0.00000 -0.00274 -0.00274 -0.99782 D58 2.14713 0.00002 0.00000 -0.00255 -0.00255 2.14458 D59 -3.14036 0.00000 0.00000 0.00008 0.00008 -3.14028 D60 0.00270 0.00001 0.00000 0.00055 0.00055 0.00326 D61 0.00065 0.00000 0.00000 -0.00010 -0.00010 0.00055 D62 -3.13948 0.00001 0.00000 0.00037 0.00037 -3.13910 D63 -3.14154 0.00000 0.00000 -0.00041 -0.00041 3.14123 D64 -0.00131 -0.00001 0.00000 -0.00030 -0.00030 -0.00161 D65 0.00065 0.00000 0.00000 -0.00023 -0.00023 0.00042 D66 3.14088 0.00000 0.00000 -0.00012 -0.00012 3.14077 D67 -0.00113 0.00000 0.00000 0.00022 0.00022 -0.00092 D68 3.14147 0.00000 0.00000 0.00007 0.00007 3.14154 D69 3.13901 0.00000 0.00000 -0.00025 -0.00025 3.13876 D70 -0.00157 0.00000 0.00000 -0.00040 -0.00040 -0.00197 D71 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00030 D72 -3.14088 0.00000 0.00000 -0.00036 -0.00036 -3.14124 D73 3.14090 0.00000 0.00000 0.00014 0.00014 3.14104 D74 -0.00030 0.00000 0.00000 -0.00021 -0.00021 -0.00051 D75 0.00095 0.00000 0.00000 -0.00031 -0.00031 0.00065 D76 -3.14092 0.00000 0.00000 -0.00004 -0.00004 -3.14096 D77 -3.14104 0.00000 0.00000 0.00004 0.00004 -3.14099 D78 0.00028 0.00000 0.00000 0.00031 0.00031 0.00059 D79 -0.00146 0.00000 0.00000 0.00043 0.00043 -0.00102 D80 3.14148 0.00000 0.00000 0.00032 0.00032 -3.14138 D81 3.14041 0.00000 0.00000 0.00017 0.00017 3.14058 D82 0.00016 0.00000 0.00000 0.00006 0.00006 0.00022 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.109173 0.001800 NO RMS Displacement 0.021475 0.001200 NO Predicted change in Energy=-1.897424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370061 -0.563078 0.364706 2 6 0 0.287359 0.437854 0.961507 3 6 0 1.358240 0.326381 2.026592 4 1 0 2.332708 0.445858 1.520165 5 6 0 1.406773 -1.054299 2.713051 6 1 0 1.617592 -1.855161 1.993524 7 1 0 2.193223 -1.086764 3.474438 8 1 0 0.453891 -1.294337 3.199278 9 14 0 1.239738 1.751501 3.308113 10 6 0 -0.376023 1.610165 4.283398 11 1 0 -0.492194 2.434318 4.996990 12 1 0 -1.232046 1.640696 3.598911 13 1 0 -0.440362 0.670422 4.843625 14 6 0 1.297572 3.425289 2.417775 15 1 0 1.287867 4.245316 3.145507 16 1 0 2.207178 3.532988 1.814859 17 1 0 0.438793 3.565257 1.751011 18 6 0 2.725843 1.638541 4.478986 19 6 0 4.037395 1.779070 3.984872 20 6 0 5.148099 1.698524 4.825238 21 6 0 4.973206 1.474590 6.192590 22 6 0 3.684837 1.332429 6.708619 23 6 0 2.578525 1.413381 5.859620 24 1 0 1.584318 1.299494 6.285755 25 1 0 3.540100 1.158453 7.772127 26 1 0 5.836068 1.411507 6.850790 27 1 0 6.148761 1.810951 4.415054 28 1 0 4.200416 1.956997 2.922983 29 6 0 -1.380531 -0.384994 -0.733980 30 1 0 -1.082801 -0.929350 -1.640932 31 1 0 -2.365003 -0.778200 -0.444331 32 1 0 -1.504190 0.670522 -1.000747 33 1 0 -0.195654 -1.590324 0.683279 34 1 0 0.094238 1.446634 0.588038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337997 0.000000 3 C 2.557347 1.514469 0.000000 4 H 3.107731 2.120286 1.104686 0.000000 5 C 2.985492 2.558811 1.542679 2.128568 0.000000 6 H 2.876332 2.844731 2.197153 2.455635 1.097062 7 H 4.063877 3.503084 2.188706 2.487483 1.095110 8 H 3.041123 2.834755 2.195396 3.062295 1.096366 9 Si 4.075827 2.852938 1.920236 2.469017 2.873066 10 C 4.480979 3.584599 3.122331 4.040829 3.569835 11 H 5.518818 4.569321 4.085434 4.901260 4.581801 12 H 4.007458 3.272816 3.302907 4.296079 3.874417 13 H 4.646200 3.956578 3.359912 4.334251 3.305437 14 C 4.785724 3.473617 3.124090 3.279363 4.490637 15 H 5.796743 4.501960 4.076148 4.262548 5.318560 16 H 5.052015 3.740825 3.323832 3.103703 4.742425 17 H 4.429360 3.229071 3.378113 3.656618 4.816929 18 C 5.599914 4.445279 3.099409 3.214292 3.479921 19 C 6.165786 5.000237 3.622574 3.279969 4.070095 20 C 7.447232 6.335969 4.906957 4.518751 5.102635 21 C 8.164975 7.099029 5.633996 5.464621 5.587657 22 C 7.764044 6.735906 5.324150 5.434549 5.181757 23 C 6.541760 5.494780 4.166866 4.452797 4.166934 24 H 6.507502 5.547264 4.374761 4.898942 4.282064 25 H 8.551194 7.581830 6.201938 6.407233 5.919595 26 H 9.191534 8.149836 6.670932 6.451479 6.543679 27 H 8.033453 6.940347 5.554979 4.980575 5.795940 28 H 5.812470 4.633270 3.397115 2.782045 4.112956 29 C 1.503288 2.516666 3.953185 4.422626 4.483197 30 H 2.159801 3.243343 4.581078 4.852775 5.017047 31 H 2.163473 3.238857 4.603053 5.236988 4.926621 32 H 2.161593 2.667250 4.180517 4.596439 5.024044 33 H 1.089560 2.103383 2.809419 3.352466 2.641036 34 H 2.074703 1.092891 2.218582 2.623196 3.534557 6 7 8 9 10 6 H 0.000000 7 H 1.764905 0.000000 8 H 1.767078 1.773154 0.000000 9 Si 3.857321 2.998758 3.147464 0.000000 10 C 4.607224 3.811676 3.209394 1.892575 0.000000 11 H 5.645497 4.682697 4.246141 2.513589 1.096328 12 H 4.787350 4.380297 3.408300 2.491296 1.096462 13 H 4.328605 3.449369 2.713641 2.519774 1.095952 14 C 5.307123 4.719889 4.857717 1.896738 3.094535 15 H 6.217042 5.418390 5.602336 2.499575 3.317732 16 H 5.423254 4.908819 5.319182 2.517826 4.057569 17 H 5.552415 5.262084 5.070834 2.521070 3.301408 18 C 4.428509 2.952980 3.924435 1.895313 3.108156 19 C 4.798807 3.445943 4.785863 2.878480 4.426726 20 C 5.754282 4.279461 5.799703 4.192823 5.551336 21 C 6.322938 4.655878 6.086960 4.726063 5.681342 22 C 6.055276 4.305501 5.445585 4.209225 4.738082 23 C 5.153005 3.476820 4.350083 2.901183 3.354483 24 H 5.326932 3.737445 4.187143 3.031402 2.819377 25 H 6.794864 5.032417 6.037535 5.056758 5.264152 26 H 7.215240 5.559805 7.044357 5.813124 6.724659 27 H 6.311551 4.992774 6.599429 5.032630 6.529200 28 H 4.697597 3.687466 4.968295 2.992686 4.786942 29 C 4.311543 5.565517 4.434244 5.269623 5.492156 30 H 4.621527 6.076522 5.091391 6.088858 6.484317 31 H 4.792081 6.019085 4.635563 5.785705 5.657893 32 H 5.009018 6.065163 5.033385 5.221488 5.484331 33 H 2.252718 3.708217 2.615294 4.485298 4.820428 34 H 3.898441 4.376659 3.802742 2.967140 3.728750 11 12 13 14 15 11 H 0.000000 12 H 1.769701 0.000000 13 H 1.771309 1.765647 0.000000 14 C 3.292056 3.313430 4.061337 0.000000 15 H 3.142661 3.652339 4.318593 1.096419 0.000000 16 H 4.315048 4.311830 4.937325 1.096581 1.767249 17 H 3.561199 3.148075 4.326344 1.096205 1.768623 18 C 3.355197 4.054555 3.330926 3.079126 3.262088 19 C 4.687313 5.285368 4.692213 3.559840 3.787718 20 C 5.690676 6.497190 5.682273 4.858411 4.920269 21 C 5.676366 6.727549 5.636764 5.618251 5.526605 22 C 4.646657 5.825895 4.575339 5.337644 5.189041 23 C 3.348994 4.436544 3.270766 4.187471 4.129414 24 H 2.694558 3.907359 2.564137 4.422951 4.315890 25 H 5.058519 6.357804 4.965720 6.231899 6.000574 26 H 6.673051 7.783667 6.631100 6.656192 6.515039 27 H 6.695484 7.427744 6.700822 5.489012 5.582667 28 H 5.152662 5.483481 5.184685 3.292054 3.710642 29 C 6.448385 4.785333 5.753911 5.623526 6.603827 30 H 7.464923 5.838096 6.709804 6.411096 7.436884 31 H 6.590574 4.845871 5.810786 6.267011 7.173989 32 H 6.333085 4.708732 5.940406 5.208157 6.145418 33 H 5.907096 4.473758 4.741237 5.513127 6.505236 34 H 4.556125 3.295762 4.358706 2.951445 3.974673 16 17 18 19 20 16 H 0.000000 17 H 1.769831 0.000000 18 C 3.309911 4.047799 0.000000 19 C 3.336896 4.596796 1.408569 0.000000 20 C 4.590932 5.925633 2.447614 1.395122 0.000000 21 C 5.572471 6.682770 2.830894 2.417120 1.396562 22 C 5.565503 6.332472 2.446352 2.782550 2.412942 23 C 4.581563 5.107807 1.406609 2.403478 2.784594 24 H 5.036403 5.197097 2.163896 3.397299 3.872063 25 H 6.550125 7.187813 3.426117 3.869854 3.400220 26 H 6.559735 7.731556 3.917971 3.403500 2.158366 27 H 5.026181 6.540523 3.427854 2.154980 1.087297 28 H 2.772125 4.255563 2.167239 1.088964 2.140908 29 C 5.892267 5.008952 6.937723 7.503643 8.824339 30 H 6.532911 5.832840 7.652008 8.074752 9.356345 31 H 6.677959 5.616620 7.483074 8.194399 9.505221 32 H 5.467687 4.441491 6.989829 7.536209 8.902350 33 H 5.770824 5.303074 5.776513 6.338141 7.518513 34 H 3.212862 2.441268 4.701239 5.215121 6.599911 21 22 23 24 25 21 C 0.000000 22 C 1.395131 0.000000 23 C 2.418494 1.396882 0.000000 24 H 3.394687 2.142914 1.087662 0.000000 25 H 2.156078 1.087321 2.155760 2.460545 0.000000 26 H 1.087077 2.157373 3.404997 4.290593 2.486838 27 H 2.157475 3.400050 3.871875 4.959360 4.301256 28 H 3.394150 3.871298 3.398512 4.310976 4.958618 29 C 9.581513 9.165139 7.898343 7.804133 9.947296 30 H 10.189123 9.877299 8.669024 8.655266 10.692793 31 H 10.147566 9.603126 8.305498 8.075147 10.301993 32 H 9.713253 9.316569 8.017795 7.938992 10.131450 33 H 8.152504 7.739859 6.596424 6.550349 8.471329 34 H 7.430755 7.096968 5.827724 5.891177 7.972964 26 27 28 29 30 26 H 0.000000 27 H 2.488000 0.000000 28 H 4.289591 2.458385 0.000000 29 C 10.622403 9.382162 7.071439 0.000000 30 H 11.200880 9.822409 7.554647 1.098876 0.000000 31 H 11.192461 10.139108 7.869233 1.098951 1.760324 32 H 10.773815 9.444530 7.042244 1.095705 1.773978 33 H 9.134049 8.108417 6.076610 2.205760 2.574077 34 H 8.496582 7.171892 4.751119 2.697690 3.463961 31 32 33 34 31 H 0.000000 32 H 1.774654 0.000000 33 H 2.576262 3.107996 0.000000 34 H 3.473261 2.383602 3.052249 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2367608 0.2925265 0.2837028 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.4945589308 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003620 0.005562 0.002014 Rot= 1.000000 -0.000404 -0.000220 -0.000275 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940418817 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002956411 0.000186382 0.002935380 2 6 0.004592316 0.000651937 -0.004383109 3 6 -0.001234505 -0.005049247 0.000810225 4 1 -0.000214203 0.004194186 0.000625053 5 6 -0.000039718 -0.000008946 -0.000059447 6 1 -0.000053261 0.000042347 -0.000050197 7 1 -0.000031074 0.000041805 0.000037949 8 1 0.000012755 -0.000042038 0.000050454 9 14 -0.000048162 0.000122677 -0.000052522 10 6 -0.000062098 -0.000017062 -0.000082424 11 1 0.000021174 -0.000007798 0.000018020 12 1 0.000029565 -0.000016774 0.000024560 13 1 0.000011433 -0.000022212 0.000029261 14 6 0.000037148 -0.000065444 0.000072127 15 1 0.000002893 0.000015506 -0.000009445 16 1 0.000000037 0.000043223 -0.000015156 17 1 -0.000014474 -0.000026676 -0.000000349 18 6 -0.000035490 -0.000034493 0.000079624 19 6 0.000011330 0.000041169 -0.000008010 20 6 -0.000027046 0.000001496 -0.000030884 21 6 -0.000015989 -0.000040215 0.000021147 22 6 0.000038529 0.000039319 0.000016644 23 6 0.000002077 -0.000019462 -0.000049542 24 1 0.000008886 -0.000003621 -0.000002581 25 1 -0.000001492 -0.000000205 -0.000004572 26 1 0.000005499 0.000012652 -0.000008816 27 1 0.000003655 0.000008419 0.000008385 28 1 0.000002143 -0.000012267 -0.000005778 29 6 -0.000039242 -0.000030572 -0.000071178 30 1 0.000010661 -0.000000948 0.000008161 31 1 0.000030378 0.000010057 0.000024710 32 1 0.000000147 0.000004479 0.000021194 33 1 -0.000006481 -0.000059678 0.000028765 34 1 -0.000040982 0.000042003 0.000022352 ------------------------------------------------------------------- Cartesian Forces: Max 0.005049247 RMS 0.001009420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003309763 RMS 0.000399343 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 21 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.90D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.1467D+00 4.5566D-01 Trust test= 9.70D-01 RLast= 1.52D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00104 0.00177 0.00246 0.00256 Eigenvalues --- 0.00316 0.01104 0.01286 0.01947 0.02009 Eigenvalues --- 0.02089 0.02134 0.02145 0.02359 0.02418 Eigenvalues --- 0.02476 0.02569 0.02650 0.02929 0.03139 Eigenvalues --- 0.03258 0.03697 0.03872 0.04449 0.05114 Eigenvalues --- 0.05206 0.05321 0.05357 0.05453 0.05587 Eigenvalues --- 0.07107 0.07158 0.08412 0.09132 0.11995 Eigenvalues --- 0.12279 0.12938 0.13367 0.13690 0.14342 Eigenvalues --- 0.14544 0.14947 0.15276 0.15576 0.15883 Eigenvalues --- 0.15971 0.15979 0.16007 0.16012 0.16076 Eigenvalues --- 0.16167 0.16379 0.16455 0.16735 0.17007 Eigenvalues --- 0.17405 0.17821 0.18724 0.19676 0.19872 Eigenvalues --- 0.19922 0.21614 0.21975 0.22012 0.23453 Eigenvalues --- 0.27793 0.32177 0.32873 0.33780 0.33852 Eigenvalues --- 0.33866 0.33968 0.34006 0.34010 0.34051 Eigenvalues --- 0.34106 0.34128 0.34174 0.34451 0.34466 Eigenvalues --- 0.34581 0.34939 0.35120 0.35125 0.35128 Eigenvalues --- 0.35148 0.35223 0.35896 0.41145 0.41384 Eigenvalues --- 0.43592 0.45576 0.45938 0.46361 0.59387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.31562319D-06 EMin= 9.33902725D-04 Quartic linear search produced a step of -0.01384. Iteration 1 RMS(Cart)= 0.00434790 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52845 0.00006 0.00000 0.00014 0.00013 2.52858 R2 2.84080 0.00001 0.00000 0.00002 0.00002 2.84082 R3 2.05897 0.00006 0.00001 0.00017 0.00017 2.05914 R4 2.86193 -0.00007 0.00005 -0.00033 -0.00028 2.86165 R5 2.06527 0.00004 0.00000 0.00011 0.00011 2.06538 R6 2.08755 -0.00002 0.00000 -0.00008 -0.00008 2.08747 R7 2.91524 -0.00004 0.00003 -0.00009 -0.00006 2.91518 R8 3.62872 0.00001 -0.00002 0.00016 0.00014 3.62886 R9 2.07315 -0.00001 0.00000 -0.00005 -0.00005 2.07309 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.07183 0.00002 0.00000 0.00005 0.00005 2.07188 R12 3.57645 -0.00001 0.00000 -0.00003 -0.00002 3.57642 R13 3.58432 -0.00005 0.00000 -0.00024 -0.00024 3.58408 R14 3.58162 0.00001 0.00000 0.00008 0.00007 3.58170 R15 2.07176 0.00001 0.00000 0.00002 0.00002 2.07178 R16 2.07201 -0.00004 0.00000 -0.00011 -0.00011 2.07190 R17 2.07105 0.00003 0.00000 0.00008 0.00009 2.07114 R18 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R19 2.07224 0.00002 0.00000 0.00005 0.00005 2.07229 R20 2.07153 0.00001 0.00000 0.00001 0.00002 2.07154 R21 2.66181 0.00001 0.00000 0.00005 0.00005 2.66186 R22 2.65811 -0.00004 0.00000 -0.00012 -0.00013 2.65798 R23 2.63640 -0.00002 0.00000 -0.00006 -0.00006 2.63634 R24 2.05784 0.00000 0.00000 0.00002 0.00002 2.05787 R25 2.63912 0.00001 0.00000 0.00003 0.00003 2.63915 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63642 -0.00002 0.00000 -0.00004 -0.00005 2.63637 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63972 0.00003 0.00000 0.00006 0.00006 2.63978 R30 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05473 R31 2.05538 -0.00001 0.00000 -0.00003 -0.00003 2.05535 R32 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07656 R33 2.07672 -0.00002 0.00000 -0.00008 -0.00008 2.07664 R34 2.07058 0.00000 0.00000 -0.00001 -0.00001 2.07058 A1 2.17443 0.00004 0.00001 0.00022 0.00022 2.17466 A2 2.09005 -0.00001 0.00000 -0.00004 -0.00003 2.09002 A3 2.01859 -0.00002 -0.00001 -0.00019 -0.00020 2.01839 A4 2.22189 -0.00001 -0.00002 -0.00002 -0.00003 2.22186 A5 2.03897 0.00015 0.00001 -0.00006 -0.00005 2.03892 A6 2.01885 -0.00001 0.00004 0.00012 0.00017 2.01903 A7 1.86856 0.00001 0.00002 0.00017 0.00019 1.86875 A8 1.98347 0.00030 0.00009 -0.00048 -0.00039 1.98309 A9 1.95097 -0.00037 -0.00010 0.00000 -0.00010 1.95087 A10 1.84735 0.00116 0.00038 0.00004 0.00042 1.84777 A11 1.85471 -0.00116 -0.00039 0.00068 0.00029 1.85500 A12 1.94894 0.00005 -0.00001 -0.00029 -0.00030 1.94864 A13 1.94716 -0.00009 0.00001 -0.00052 -0.00050 1.94666 A14 1.93746 -0.00003 0.00000 -0.00020 -0.00020 1.93726 A15 1.94545 0.00009 -0.00001 0.00042 0.00040 1.94585 A16 1.87167 0.00008 -0.00001 0.00072 0.00071 1.87238 A17 1.87346 -0.00001 0.00000 0.00000 0.00000 1.87345 A18 1.88528 -0.00004 0.00001 -0.00040 -0.00039 1.88490 A19 1.91896 -0.00004 -0.00001 -0.00034 -0.00035 1.91862 A20 1.91747 0.00001 0.00001 0.00051 0.00052 1.91799 A21 1.89617 0.00001 0.00000 -0.00018 -0.00018 1.89599 A22 1.91116 0.00003 0.00000 0.00031 0.00032 1.91147 A23 1.92475 0.00001 0.00000 0.00002 0.00002 1.92477 A24 1.89512 -0.00002 0.00000 -0.00033 -0.00033 1.89479 A25 1.94953 -0.00002 0.00000 -0.00022 -0.00022 1.94931 A26 1.92063 0.00001 0.00001 0.00034 0.00035 1.92099 A27 1.95797 -0.00001 -0.00001 -0.00020 -0.00021 1.95776 A28 1.87829 0.00002 0.00000 0.00018 0.00018 1.87847 A29 1.88142 0.00000 0.00000 -0.00016 -0.00016 1.88125 A30 1.87251 0.00000 0.00000 0.00008 0.00008 1.87259 A31 1.92642 0.00003 0.00000 0.00010 0.00010 1.92651 A32 1.94986 0.00006 0.00001 0.00040 0.00041 1.95027 A33 1.95444 -0.00006 0.00000 -0.00028 -0.00028 1.95416 A34 1.87425 -0.00004 0.00000 -0.00017 -0.00017 1.87408 A35 1.87684 0.00001 0.00000 -0.00001 -0.00002 1.87682 A36 1.87850 -0.00001 -0.00001 -0.00004 -0.00005 1.87845 A37 2.10300 -0.00007 -0.00001 -0.00056 -0.00057 2.10243 A38 2.13387 0.00007 0.00001 0.00054 0.00055 2.13441 A39 2.04632 0.00000 0.00000 0.00002 0.00002 2.04634 A40 2.12262 0.00000 0.00000 -0.00003 -0.00003 2.12259 A41 2.09181 0.00000 0.00000 0.00005 0.00005 2.09187 A42 2.06876 0.00000 0.00000 -0.00003 -0.00003 2.06873 A43 2.09361 0.00001 0.00000 0.00002 0.00002 2.09362 A44 2.09380 0.00001 0.00000 0.00006 0.00006 2.09387 A45 2.09577 -0.00001 0.00000 -0.00008 -0.00008 2.09569 A46 2.08763 0.00000 0.00000 -0.00001 -0.00001 2.08762 A47 2.09753 -0.00001 0.00000 -0.00006 -0.00006 2.09748 A48 2.09802 0.00001 0.00000 0.00007 0.00007 2.09809 A49 2.09517 0.00000 0.00000 -0.00001 -0.00001 2.09516 A50 2.09556 0.00000 0.00000 0.00002 0.00002 2.09558 A51 2.09246 0.00000 0.00000 -0.00001 -0.00001 2.09245 A52 2.12103 0.00000 0.00000 0.00001 0.00001 2.12104 A53 2.09099 0.00000 0.00000 -0.00005 -0.00005 2.09094 A54 2.07116 0.00000 0.00000 0.00004 0.00004 2.07120 A55 1.94164 0.00000 0.00000 0.00001 0.00000 1.94165 A56 1.94672 -0.00004 -0.00001 -0.00031 -0.00031 1.94641 A57 1.94756 -0.00001 0.00000 -0.00010 -0.00010 1.94746 A58 1.85772 0.00003 0.00000 0.00021 0.00021 1.85793 A59 1.88267 0.00002 0.00001 0.00019 0.00020 1.88287 A60 1.88362 0.00002 0.00000 0.00003 0.00003 1.88365 D1 -3.09002 -0.00085 -0.00027 -0.00038 -0.00065 -3.09067 D2 -0.04228 0.00085 0.00030 0.00021 0.00051 -0.04176 D3 0.06860 -0.00084 -0.00025 0.00006 -0.00019 0.06841 D4 3.11635 0.00086 0.00032 0.00065 0.00097 3.11732 D5 2.11898 0.00001 0.00002 0.00015 0.00017 2.11916 D6 -2.09285 0.00001 0.00002 0.00021 0.00023 -2.09261 D7 0.01544 -0.00001 0.00002 -0.00003 -0.00001 0.01542 D8 -1.03901 0.00000 0.00000 -0.00027 -0.00027 -1.03928 D9 1.03234 0.00000 0.00000 -0.00021 -0.00021 1.03214 D10 3.14063 -0.00002 0.00000 -0.00046 -0.00046 3.14017 D11 1.74533 0.00331 0.00000 0.00000 0.00000 1.74533 D12 -0.28791 0.00171 -0.00054 0.00011 -0.00043 -0.28834 D13 -2.51348 0.00171 -0.00051 0.00092 0.00040 -2.51308 D14 -1.30334 0.00162 -0.00057 -0.00057 -0.00114 -1.30448 D15 2.94660 0.00001 -0.00111 -0.00046 -0.00157 2.94503 D16 0.72103 0.00002 -0.00108 0.00034 -0.00074 0.72029 D17 1.05655 0.00036 0.00023 -0.00131 -0.00108 1.05547 D18 -3.14017 0.00039 0.00023 -0.00087 -0.00065 -3.14082 D19 -1.03760 0.00037 0.00023 -0.00123 -0.00100 -1.03860 D20 -0.98907 -0.00055 -0.00010 -0.00128 -0.00137 -0.99044 D21 1.09739 -0.00053 -0.00010 -0.00084 -0.00094 1.09645 D22 -3.08322 -0.00054 -0.00010 -0.00120 -0.00130 -3.08452 D23 -3.00002 0.00014 0.00016 -0.00195 -0.00180 -3.00181 D24 -0.91355 0.00017 0.00015 -0.00152 -0.00137 -0.91492 D25 1.18902 0.00015 0.00016 -0.00188 -0.00173 1.18730 D26 1.14269 0.00036 0.00009 0.00343 0.00353 1.14622 D27 -0.96180 0.00034 0.00009 0.00294 0.00302 -0.95878 D28 -3.03265 0.00035 0.00008 0.00314 0.00323 -3.02942 D29 -3.10771 -0.00052 -0.00016 0.00404 0.00388 -3.10383 D30 1.07098 -0.00054 -0.00017 0.00354 0.00337 1.07435 D31 -0.99987 -0.00053 -0.00017 0.00375 0.00358 -0.99629 D32 -1.10130 0.00022 0.00007 0.00432 0.00439 -1.09691 D33 3.07739 0.00020 0.00006 0.00383 0.00388 3.08128 D34 1.00654 0.00021 0.00006 0.00403 0.00409 1.01063 D35 -3.10173 -0.00002 -0.00007 0.00259 0.00253 -3.09921 D36 -1.01661 0.00000 -0.00006 0.00290 0.00285 -1.01376 D37 1.06670 0.00001 -0.00006 0.00310 0.00305 1.06975 D38 -0.99343 -0.00001 -0.00005 0.00321 0.00316 -0.99028 D39 1.09169 0.00001 -0.00004 0.00352 0.00348 1.09517 D40 -3.10818 0.00002 -0.00004 0.00372 0.00368 -3.10451 D41 1.09091 -0.00001 -0.00006 0.00301 0.00296 1.09387 D42 -3.10715 0.00000 -0.00005 0.00333 0.00328 -3.10387 D43 -1.02384 0.00001 -0.00004 0.00352 0.00348 -1.02036 D44 -3.08563 -0.00002 -0.00010 0.00009 -0.00001 -3.08564 D45 -1.00153 0.00000 -0.00009 0.00020 0.00010 -1.00142 D46 1.10719 -0.00001 -0.00010 0.00023 0.00013 1.10732 D47 1.08835 0.00000 -0.00009 -0.00001 -0.00011 1.08824 D48 -3.11073 0.00002 -0.00009 0.00009 0.00000 -3.11073 D49 -1.00202 0.00001 -0.00009 0.00013 0.00003 -1.00198 D50 -1.01413 -0.00001 -0.00009 -0.00003 -0.00012 -1.01426 D51 1.06997 0.00000 -0.00009 0.00008 -0.00001 1.06996 D52 -3.10450 -0.00001 -0.00009 0.00011 0.00002 -3.10448 D53 1.08706 0.00001 0.00005 -0.00326 -0.00321 1.08384 D54 -2.05373 0.00001 0.00005 -0.00421 -0.00416 -2.05789 D55 -3.09186 -0.00002 0.00004 -0.00378 -0.00374 -3.09560 D56 0.05054 -0.00003 0.00003 -0.00472 -0.00469 0.04585 D57 -0.99782 0.00001 0.00004 -0.00359 -0.00355 -1.00137 D58 2.14458 0.00000 0.00004 -0.00453 -0.00450 2.14009 D59 -3.14028 0.00000 0.00000 -0.00082 -0.00082 -3.14110 D60 0.00326 -0.00001 -0.00001 -0.00133 -0.00134 0.00192 D61 0.00055 0.00000 0.00000 0.00008 0.00008 0.00063 D62 -3.13910 -0.00001 -0.00001 -0.00043 -0.00043 -3.13954 D63 3.14123 0.00001 0.00001 0.00127 0.00128 -3.14067 D64 -0.00161 0.00000 0.00000 0.00098 0.00099 -0.00062 D65 0.00042 0.00001 0.00000 0.00036 0.00036 0.00078 D66 3.14077 0.00000 0.00000 0.00007 0.00007 3.14084 D67 -0.00092 -0.00001 0.00000 -0.00017 -0.00018 -0.00109 D68 3.14154 0.00000 0.00000 -0.00011 -0.00012 3.14142 D69 3.13876 0.00000 0.00000 0.00033 0.00033 3.13909 D70 -0.00197 0.00001 0.00001 0.00039 0.00039 -0.00158 D71 0.00030 0.00000 0.00000 -0.00016 -0.00016 0.00014 D72 -3.14124 0.00001 0.00001 0.00035 0.00035 -3.14089 D73 3.14104 -0.00001 0.00000 -0.00022 -0.00022 3.14081 D74 -0.00051 0.00000 0.00000 0.00029 0.00029 -0.00022 D75 0.00065 0.00001 0.00000 0.00059 0.00059 0.00124 D76 -3.14096 0.00000 0.00000 0.00019 0.00019 -3.14077 D77 -3.14099 0.00000 0.00000 0.00008 0.00008 -3.14092 D78 0.00059 -0.00001 0.00000 -0.00032 -0.00033 0.00026 D79 -0.00102 -0.00001 -0.00001 -0.00070 -0.00070 -0.00173 D80 -3.14138 0.00000 0.00000 -0.00041 -0.00042 3.14139 D81 3.14058 -0.00001 0.00000 -0.00030 -0.00030 3.14028 D82 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.018422 0.001800 NO RMS Displacement 0.004348 0.001200 NO Predicted change in Energy=-6.769278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368495 -0.561559 0.362527 2 6 0 0.289468 0.438317 0.960656 3 6 0 1.358057 0.324995 2.027635 4 1 0 2.333731 0.442874 1.523256 5 6 0 1.402175 -1.055784 2.714120 6 1 0 1.611577 -1.856816 1.994412 7 1 0 2.187535 -1.090027 3.476553 8 1 0 0.448280 -1.293679 3.199469 9 14 0 1.238903 1.749931 3.309412 10 6 0 -0.376219 1.606286 4.285393 11 1 0 -0.494122 2.431593 4.997380 12 1 0 -1.232683 1.632937 3.601388 13 1 0 -0.437546 0.667580 4.847782 14 6 0 1.295224 3.424224 2.420195 15 1 0 1.285109 4.243846 3.148379 16 1 0 2.204416 3.533363 1.816862 17 1 0 0.435968 3.563760 1.753943 18 6 0 2.725754 1.637816 4.479483 19 6 0 4.036853 1.775660 3.983339 20 6 0 5.148458 1.696745 4.822617 21 6 0 4.975004 1.477423 6.190914 22 6 0 3.687132 1.338406 6.708972 23 6 0 2.579887 1.417183 5.860934 24 1 0 1.586084 1.305442 6.288535 25 1 0 3.543476 1.168202 7.773231 26 1 0 5.838623 1.415962 6.848271 27 1 0 6.148764 1.806899 4.410945 28 1 0 4.198822 1.949669 2.920628 29 6 0 -1.377249 -0.382035 -0.737514 30 1 0 -1.079014 -0.926684 -1.644116 31 1 0 -2.362480 -0.773999 -0.448922 32 1 0 -1.499225 0.673712 -1.004132 33 1 0 -0.196188 -1.589197 0.681292 34 1 0 0.097794 1.447581 0.587573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338068 0.000000 3 C 2.557253 1.514321 0.000000 4 H 3.107765 2.120271 1.104641 0.000000 5 C 2.984882 2.558337 1.542647 2.128832 0.000000 6 H 2.874269 2.843283 2.196742 2.456027 1.097033 7 H 4.063217 3.502604 2.188536 2.487273 1.095111 8 H 3.041605 2.835016 2.195677 3.062717 1.096392 9 Si 4.075641 2.852791 1.920311 2.469291 2.872815 10 C 4.482018 3.586247 3.122001 4.040638 3.566259 11 H 5.518751 4.569716 4.085059 4.901152 4.579412 12 H 4.006602 3.273763 3.301415 4.295834 3.867679 13 H 4.651135 3.961168 3.360771 4.333928 3.302585 14 C 4.784185 3.472383 3.124624 3.281988 4.490913 15 H 5.795454 4.501053 4.076613 4.264741 5.318680 16 H 5.050084 3.738907 3.324811 3.107096 4.744358 17 H 4.427354 3.227873 3.378573 3.659870 4.816190 18 C 5.600086 4.444821 3.099299 3.212607 3.481932 19 C 6.162789 4.996798 3.620105 3.275508 4.070567 20 C 7.445073 6.333101 4.905178 4.514495 5.104587 21 C 8.165814 7.098562 5.634119 5.462018 5.591989 22 C 7.767583 6.737761 5.326022 5.433721 5.187679 23 C 6.545292 5.496991 4.168924 4.452563 4.171930 24 H 6.513343 5.551523 4.378190 4.900090 4.287849 25 H 8.556525 7.585017 6.204751 6.407165 5.926709 26 H 9.192593 8.149412 6.671148 6.448794 6.548496 27 H 8.029567 6.936055 5.552214 4.975318 5.796919 28 H 5.806077 4.626956 3.392189 2.775183 4.110550 29 C 1.503298 2.516884 3.953206 4.423000 4.482512 30 H 2.159807 3.243579 4.581241 4.853325 5.016691 31 H 2.163228 3.238742 4.602555 5.236856 4.925126 32 H 2.161528 2.667438 4.180583 4.597013 5.023413 33 H 1.089652 2.103502 2.809350 3.352418 2.640395 34 H 2.074781 1.092952 2.218612 2.623805 3.534183 6 7 8 9 10 6 H 0.000000 7 H 1.765343 0.000000 8 H 1.767073 1.772924 0.000000 9 Si 3.857038 2.998867 3.146543 0.000000 10 C 4.603586 3.807514 3.204501 1.892562 0.000000 11 H 5.642893 4.680386 4.242435 2.513419 1.096339 12 H 4.780226 4.373558 3.398861 2.491520 1.096404 13 H 4.325876 3.443908 2.710748 2.519632 1.095998 14 C 5.307613 4.721290 4.856253 1.896612 3.094767 15 H 6.217418 5.419619 5.600631 2.499535 3.318061 16 H 5.425589 4.912290 5.319393 2.518045 4.057948 17 H 5.551804 5.262424 5.067979 2.520747 3.301453 18 C 4.430511 2.955787 3.926702 1.895353 3.108200 19 C 4.799237 3.448038 4.786768 2.878083 4.426638 20 C 5.756394 4.283112 5.802493 4.192522 5.551473 21 C 6.327750 4.661495 6.092535 4.726073 5.681831 22 C 6.061720 4.312147 5.452948 4.209535 4.738810 23 C 5.158166 3.482141 4.356135 2.901589 3.355094 24 H 5.332918 3.742627 4.194324 3.032042 2.820234 25 H 6.802773 5.039803 6.046519 5.057187 5.265069 26 H 7.220729 5.565869 7.050653 5.813130 6.725238 27 H 6.312567 4.995658 6.601271 5.032231 6.529273 28 H 4.694788 3.687014 4.966248 2.992017 4.786595 29 C 4.309464 5.564828 4.434353 5.269454 5.494094 30 H 4.619882 6.076041 5.091918 6.088879 6.486056 31 H 4.789102 6.017630 4.634781 5.784916 5.659039 32 H 5.007188 6.064612 5.033256 5.221328 5.487250 33 H 2.250315 3.707397 2.616083 4.485118 4.820069 34 H 3.897406 4.376378 3.802545 2.966809 3.731454 11 12 13 14 15 11 H 0.000000 12 H 1.769779 0.000000 13 H 1.771249 1.765688 0.000000 14 C 3.290738 3.315756 4.061373 0.000000 15 H 3.141453 3.655316 4.318007 1.096418 0.000000 16 H 4.314127 4.313907 4.937524 1.096609 1.767158 17 H 3.559039 3.150480 4.326976 1.096213 1.768617 18 C 3.356472 4.054664 3.329185 3.078691 3.261700 19 C 4.689164 5.285287 4.689919 3.560577 3.789616 20 C 5.692913 6.497263 5.680075 4.858316 4.921003 21 C 5.678583 6.727942 5.635206 5.616862 5.524984 22 C 4.648386 5.826526 4.574605 5.335304 5.185472 23 C 3.350266 4.437092 3.270058 4.185362 4.126067 24 H 2.694913 3.908127 2.564706 4.420169 4.311077 25 H 5.060011 6.358612 4.965623 6.228906 5.995754 26 H 6.675399 7.784130 6.629655 6.654581 6.513111 27 H 6.697916 7.427745 6.698384 5.489597 5.584615 28 H 5.154500 5.483155 5.182044 3.294788 3.715487 29 C 6.448677 4.786135 5.760231 5.621463 6.602051 30 H 7.465225 5.838714 6.715496 6.409839 7.435822 31 H 6.590052 4.845079 5.817094 6.263841 7.171069 32 H 6.333919 4.711897 5.947445 5.205793 6.143429 33 H 5.906280 4.470284 4.744569 5.512032 6.504241 34 H 4.556868 3.299638 4.363986 2.949485 3.973228 16 17 18 19 20 16 H 0.000000 17 H 1.769828 0.000000 18 C 3.309749 4.047339 0.000000 19 C 3.337808 4.597160 1.408594 0.000000 20 C 4.590764 5.925375 2.447592 1.395092 0.000000 21 C 5.570940 6.681494 2.830874 2.417118 1.396576 22 C 5.563185 6.330449 2.446327 2.782547 2.412927 23 C 4.579706 5.106032 1.406543 2.403459 2.784567 24 H 5.034066 5.194737 2.163791 3.397249 3.872021 25 H 6.547167 7.185203 3.426074 3.869845 3.400213 26 H 6.557890 7.730064 3.917949 3.403467 2.158342 27 H 5.026711 6.540815 3.427868 2.154992 1.087299 28 H 2.775616 4.257407 2.167304 1.088976 2.140874 29 C 5.889270 5.006437 6.937687 7.500307 8.821635 30 H 6.530796 5.831472 7.651888 8.071122 9.353204 31 H 6.674105 5.612493 7.483058 8.191285 9.503046 32 H 5.463750 4.438956 6.989276 7.532418 8.898837 33 H 5.770012 5.301243 5.777337 6.335962 7.517528 34 H 3.209283 2.439876 4.699929 5.211051 6.595976 21 22 23 24 25 21 C 0.000000 22 C 1.395107 0.000000 23 C 2.418491 1.396913 0.000000 24 H 3.394685 2.142955 1.087646 0.000000 25 H 2.156065 1.087315 2.155778 2.460598 0.000000 26 H 1.087075 2.157390 3.405025 4.290641 2.486892 27 H 2.157442 3.400007 3.871851 4.959320 4.301212 28 H 3.394149 3.871307 3.398513 4.310942 4.958621 29 C 9.581849 9.168317 7.901622 7.809884 9.952364 30 H 10.189139 9.880327 8.672199 8.660951 10.697774 31 H 10.148645 9.607055 8.309184 8.081371 10.308067 32 H 9.712378 9.318374 8.020039 7.943627 10.134864 33 H 8.154834 7.744932 6.601030 6.557180 8.478440 34 H 7.428695 7.096957 5.828383 5.893741 7.973987 26 27 28 29 30 26 H 0.000000 27 H 2.487886 0.000000 28 H 4.289541 2.458394 0.000000 29 C 10.622887 9.377576 7.064801 0.000000 30 H 11.200996 9.817179 7.547572 1.098869 0.000000 31 H 11.193883 10.135117 7.862755 1.098909 1.760422 32 H 10.772891 9.439222 7.035592 1.095703 1.774098 33 H 9.136824 8.105689 6.070775 2.205710 2.574068 34 H 8.494378 7.166695 4.744857 2.697981 3.464454 31 32 33 34 31 H 0.000000 32 H 1.774637 0.000000 33 H 2.575801 3.107945 0.000000 34 H 3.473138 2.383877 3.052414 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2371302 0.2924981 0.2836725 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.4965854451 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000196 -0.000072 0.000004 Rot= 1.000000 -0.000037 -0.000028 -0.000078 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.940419512 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002922100 0.000167442 0.002981755 2 6 0.004437587 0.000653306 -0.004456474 3 6 -0.001321448 -0.004981704 0.000873252 4 1 -0.000188178 0.004164639 0.000626234 5 6 0.000000295 0.000015835 -0.000032120 6 1 0.000002039 0.000000589 0.000005689 7 1 0.000008641 -0.000005665 0.000006839 8 1 0.000005273 -0.000007305 0.000003336 9 14 0.000001574 0.000030330 -0.000012966 10 6 -0.000019890 -0.000017988 -0.000014769 11 1 -0.000001633 -0.000007588 0.000008917 12 1 0.000005153 -0.000000544 0.000002364 13 1 0.000010759 -0.000001031 0.000004856 14 6 0.000012702 -0.000023272 0.000012709 15 1 -0.000004074 0.000005823 0.000003156 16 1 -0.000009315 0.000011055 0.000000701 17 1 -0.000012841 -0.000007165 0.000000235 18 6 -0.000010642 -0.000019725 0.000015674 19 6 0.000014891 0.000003109 -0.000004615 20 6 -0.000006035 -0.000003084 -0.000017762 21 6 -0.000011416 0.000017468 0.000018275 22 6 0.000019278 -0.000017573 0.000001750 23 6 -0.000000543 0.000012886 -0.000018262 24 1 -0.000004761 -0.000003479 0.000005493 25 1 -0.000001886 -0.000004358 -0.000001241 26 1 0.000003133 0.000002138 -0.000004267 27 1 0.000001264 0.000003828 0.000002016 28 1 -0.000004817 0.000008225 0.000002341 29 6 0.000000774 0.000002250 -0.000024493 30 1 -0.000000117 0.000004956 0.000004932 31 1 0.000001225 -0.000001893 0.000004879 32 1 -0.000002260 0.000001117 0.000001552 33 1 -0.000000165 0.000000238 -0.000001355 34 1 -0.000002469 -0.000002864 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004981704 RMS 0.001002664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003294529 RMS 0.000396806 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 21 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.95D-07 DEPred=-6.77D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.85D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00092 0.00106 0.00178 0.00244 0.00256 Eigenvalues --- 0.00310 0.01118 0.01286 0.01950 0.02015 Eigenvalues --- 0.02089 0.02135 0.02145 0.02353 0.02410 Eigenvalues --- 0.02501 0.02590 0.02647 0.02949 0.03131 Eigenvalues --- 0.03255 0.03702 0.03796 0.04393 0.05123 Eigenvalues --- 0.05216 0.05316 0.05347 0.05444 0.05592 Eigenvalues --- 0.07098 0.07155 0.08413 0.09130 0.12004 Eigenvalues --- 0.12214 0.12917 0.13442 0.13537 0.14343 Eigenvalues --- 0.14544 0.14839 0.15177 0.15623 0.15932 Eigenvalues --- 0.15973 0.15981 0.16007 0.16009 0.16093 Eigenvalues --- 0.16169 0.16333 0.16518 0.16720 0.17006 Eigenvalues --- 0.17162 0.17857 0.18829 0.19675 0.19816 Eigenvalues --- 0.19882 0.21581 0.21975 0.22013 0.23455 Eigenvalues --- 0.27775 0.32305 0.32997 0.33810 0.33840 Eigenvalues --- 0.33860 0.33964 0.34004 0.34009 0.34077 Eigenvalues --- 0.34108 0.34146 0.34202 0.34451 0.34484 Eigenvalues --- 0.34587 0.34941 0.35124 0.35125 0.35128 Eigenvalues --- 0.35151 0.35284 0.36321 0.41152 0.41382 Eigenvalues --- 0.43533 0.45584 0.45926 0.46361 0.59566 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.90162676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02790 -0.02790 Iteration 1 RMS(Cart)= 0.00041397 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52858 -0.00002 0.00000 -0.00003 -0.00002 2.52856 R2 2.84082 0.00001 0.00000 0.00003 0.00003 2.84086 R3 2.05914 0.00000 0.00000 0.00000 0.00001 2.05915 R4 2.86165 0.00004 -0.00001 0.00016 0.00015 2.86180 R5 2.06538 0.00000 0.00000 -0.00001 -0.00001 2.06537 R6 2.08747 -0.00001 0.00000 -0.00003 -0.00003 2.08744 R7 2.91518 0.00000 0.00000 -0.00003 -0.00003 2.91515 R8 3.62886 -0.00001 0.00000 -0.00005 -0.00004 3.62882 R9 2.07309 -0.00001 0.00000 -0.00002 -0.00002 2.07307 R10 2.06946 0.00001 0.00000 0.00003 0.00003 2.06949 R11 2.07188 0.00000 0.00000 0.00001 0.00001 2.07189 R12 3.57642 0.00000 0.00000 0.00002 0.00002 3.57644 R13 3.58408 -0.00002 -0.00001 -0.00008 -0.00009 3.58399 R14 3.58170 0.00000 0.00000 -0.00001 -0.00001 3.58169 R15 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R16 2.07190 0.00000 0.00000 -0.00002 -0.00002 2.07188 R17 2.07114 0.00000 0.00000 -0.00001 0.00000 2.07113 R18 2.07193 0.00000 0.00000 0.00001 0.00001 2.07194 R19 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R20 2.07154 0.00001 0.00000 0.00003 0.00003 2.07157 R21 2.66186 0.00001 0.00000 0.00003 0.00003 2.66188 R22 2.65798 -0.00001 0.00000 -0.00003 -0.00003 2.65795 R23 2.63634 -0.00001 0.00000 -0.00002 -0.00002 2.63632 R24 2.05787 0.00000 0.00000 -0.00001 -0.00001 2.05786 R25 2.63915 0.00001 0.00000 0.00003 0.00003 2.63917 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63637 -0.00001 0.00000 -0.00002 -0.00002 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63978 0.00001 0.00000 0.00003 0.00003 2.63981 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05535 0.00001 0.00000 0.00002 0.00002 2.05537 R32 2.07656 -0.00001 0.00000 -0.00002 -0.00002 2.07654 R33 2.07664 0.00000 0.00000 0.00001 0.00000 2.07664 R34 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 A1 2.17466 -0.00001 0.00001 -0.00003 -0.00002 2.17463 A2 2.09002 0.00000 0.00000 0.00001 0.00001 2.09003 A3 2.01839 0.00000 -0.00001 0.00002 0.00001 2.01840 A4 2.22186 0.00003 0.00000 -0.00005 -0.00006 2.22180 A5 2.03892 0.00012 0.00000 0.00003 0.00002 2.03894 A6 2.01903 -0.00003 0.00000 0.00002 0.00002 2.01905 A7 1.86875 0.00000 0.00001 -0.00004 -0.00004 1.86872 A8 1.98309 0.00037 -0.00001 0.00004 0.00003 1.98311 A9 1.95087 -0.00039 0.00000 -0.00009 -0.00010 1.95078 A10 1.84777 0.00112 0.00001 0.00000 0.00001 1.84778 A11 1.85500 -0.00115 0.00001 0.00005 0.00006 1.85506 A12 1.94864 0.00001 -0.00001 0.00005 0.00004 1.94868 A13 1.94666 0.00001 -0.00001 0.00006 0.00004 1.94670 A14 1.93726 0.00001 -0.00001 0.00002 0.00002 1.93728 A15 1.94585 0.00001 0.00001 0.00003 0.00005 1.94590 A16 1.87238 -0.00001 0.00002 -0.00002 0.00000 1.87237 A17 1.87345 -0.00001 0.00000 -0.00003 -0.00003 1.87342 A18 1.88490 -0.00001 -0.00001 -0.00007 -0.00008 1.88482 A19 1.91862 -0.00001 -0.00001 -0.00012 -0.00013 1.91849 A20 1.91799 0.00000 0.00001 -0.00006 -0.00005 1.91795 A21 1.89599 0.00000 -0.00001 -0.00002 -0.00003 1.89596 A22 1.91147 0.00000 0.00001 0.00003 0.00004 1.91151 A23 1.92477 0.00000 0.00000 0.00001 0.00001 1.92478 A24 1.89479 0.00000 -0.00001 0.00017 0.00016 1.89495 A25 1.94931 0.00000 -0.00001 -0.00001 -0.00002 1.94929 A26 1.92099 0.00000 0.00001 0.00004 0.00005 1.92103 A27 1.95776 -0.00001 -0.00001 -0.00007 -0.00007 1.95768 A28 1.87847 0.00000 0.00001 0.00003 0.00003 1.87850 A29 1.88125 0.00000 0.00000 -0.00007 -0.00007 1.88118 A30 1.87259 0.00001 0.00000 0.00009 0.00009 1.87268 A31 1.92651 0.00001 0.00000 0.00012 0.00012 1.92663 A32 1.95027 0.00002 0.00001 0.00014 0.00016 1.95042 A33 1.95416 -0.00002 -0.00001 -0.00021 -0.00022 1.95395 A34 1.87408 -0.00001 0.00000 0.00000 -0.00001 1.87407 A35 1.87682 0.00000 0.00000 0.00000 0.00000 1.87681 A36 1.87845 0.00000 0.00000 -0.00005 -0.00005 1.87840 A37 2.10243 -0.00001 -0.00002 -0.00003 -0.00005 2.10238 A38 2.13441 0.00001 0.00002 0.00002 0.00004 2.13445 A39 2.04634 0.00000 0.00000 0.00001 0.00001 2.04635 A40 2.12259 0.00000 0.00000 -0.00001 -0.00001 2.12258 A41 2.09187 0.00000 0.00000 -0.00002 -0.00002 2.09185 A42 2.06873 0.00000 0.00000 0.00003 0.00003 2.06876 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09387 0.00000 0.00000 0.00003 0.00003 2.09389 A45 2.09569 0.00000 0.00000 -0.00003 -0.00003 2.09566 A46 2.08762 0.00000 0.00000 0.00000 0.00000 2.08762 A47 2.09748 0.00000 0.00000 -0.00003 -0.00003 2.09744 A48 2.09809 0.00000 0.00000 0.00003 0.00003 2.09812 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09558 0.00000 0.00000 0.00003 0.00003 2.09561 A51 2.09245 0.00000 0.00000 -0.00002 -0.00002 2.09242 A52 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A53 2.09094 0.00000 0.00000 0.00002 0.00002 2.09096 A54 2.07120 0.00000 0.00000 -0.00002 -0.00002 2.07118 A55 1.94165 0.00000 0.00000 0.00001 0.00001 1.94166 A56 1.94641 -0.00001 -0.00001 -0.00005 -0.00005 1.94636 A57 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A58 1.85793 0.00000 0.00001 0.00002 0.00002 1.85795 A59 1.88287 0.00000 0.00001 0.00003 0.00003 1.88290 A60 1.88365 0.00000 0.00000 0.00000 0.00000 1.88365 D1 -3.09067 -0.00084 -0.00002 0.00012 0.00010 -3.09057 D2 -0.04176 0.00084 0.00001 0.00000 0.00001 -0.04175 D3 0.06841 -0.00084 -0.00001 0.00016 0.00015 0.06856 D4 3.11732 0.00084 0.00003 0.00004 0.00006 3.11738 D5 2.11916 0.00000 0.00000 0.00014 0.00014 2.11930 D6 -2.09261 0.00000 0.00001 0.00014 0.00014 -2.09247 D7 0.01542 0.00000 0.00000 0.00010 0.00010 0.01552 D8 -1.03928 0.00000 -0.00001 0.00010 0.00009 -1.03919 D9 1.03214 0.00000 -0.00001 0.00010 0.00009 1.03223 D10 3.14017 0.00000 -0.00001 0.00006 0.00005 3.14022 D11 1.74533 0.00329 0.00000 0.00000 0.00000 1.74533 D12 -0.28834 0.00171 -0.00001 0.00001 0.00000 -0.28834 D13 -2.51308 0.00171 0.00001 -0.00001 0.00000 -2.51308 D14 -1.30448 0.00163 -0.00003 0.00012 0.00009 -1.30439 D15 2.94503 0.00004 -0.00004 0.00013 0.00009 2.94512 D16 0.72029 0.00004 -0.00002 0.00011 0.00009 0.72038 D17 1.05547 0.00038 -0.00003 -0.00018 -0.00021 1.05526 D18 -3.14082 0.00038 -0.00002 -0.00016 -0.00017 -3.14099 D19 -1.03860 0.00037 -0.00003 -0.00020 -0.00023 -1.03883 D20 -0.99044 -0.00054 -0.00004 -0.00015 -0.00018 -0.99063 D21 1.09645 -0.00054 -0.00003 -0.00012 -0.00015 1.09630 D22 -3.08452 -0.00054 -0.00004 -0.00017 -0.00020 -3.08473 D23 -3.00181 0.00017 -0.00005 -0.00023 -0.00028 -3.00210 D24 -0.91492 0.00017 -0.00004 -0.00021 -0.00025 -0.91517 D25 1.18730 0.00017 -0.00005 -0.00026 -0.00030 1.18699 D26 1.14622 0.00036 0.00010 0.00027 0.00036 1.14659 D27 -0.95878 0.00036 0.00008 0.00035 0.00043 -0.95835 D28 -3.02942 0.00036 0.00009 0.00019 0.00028 -3.02914 D29 -3.10383 -0.00052 0.00011 0.00020 0.00031 -3.10353 D30 1.07435 -0.00052 0.00009 0.00028 0.00037 1.07472 D31 -0.99629 -0.00052 0.00010 0.00012 0.00022 -0.99607 D32 -1.09691 0.00016 0.00012 0.00025 0.00037 -1.09654 D33 3.08128 0.00017 0.00011 0.00033 0.00044 3.08171 D34 1.01063 0.00016 0.00011 0.00018 0.00029 1.01092 D35 -3.09921 0.00000 0.00007 -0.00007 0.00000 -3.09920 D36 -1.01376 0.00000 0.00008 -0.00002 0.00006 -1.01370 D37 1.06975 0.00000 0.00008 0.00008 0.00016 1.06991 D38 -0.99028 -0.00001 0.00009 -0.00020 -0.00011 -0.99039 D39 1.09517 0.00000 0.00010 -0.00015 -0.00005 1.09511 D40 -3.10451 0.00000 0.00010 -0.00006 0.00005 -3.10446 D41 1.09387 0.00000 0.00008 0.00003 0.00011 1.09398 D42 -3.10387 0.00000 0.00009 0.00008 0.00017 -3.10370 D43 -1.02036 0.00001 0.00010 0.00017 0.00027 -1.02009 D44 -3.08564 0.00000 0.00000 0.00017 0.00017 -3.08546 D45 -1.00142 0.00000 0.00000 0.00034 0.00035 -1.00108 D46 1.10732 0.00000 0.00000 0.00023 0.00024 1.10756 D47 1.08824 0.00000 0.00000 0.00034 0.00033 1.08858 D48 -3.11073 0.00001 0.00000 0.00051 0.00051 -3.11022 D49 -1.00198 0.00000 0.00000 0.00040 0.00040 -1.00158 D50 -1.01426 0.00000 0.00000 0.00021 0.00021 -1.01405 D51 1.06996 0.00000 0.00000 0.00038 0.00038 1.07034 D52 -3.10448 0.00000 0.00000 0.00027 0.00027 -3.10421 D53 1.08384 0.00000 -0.00009 0.00040 0.00031 1.08416 D54 -2.05789 0.00000 -0.00012 0.00037 0.00026 -2.05763 D55 -3.09560 0.00000 -0.00010 0.00025 0.00014 -3.09546 D56 0.04585 -0.00001 -0.00013 0.00022 0.00009 0.04594 D57 -1.00137 0.00000 -0.00010 0.00039 0.00029 -1.00107 D58 2.14009 0.00000 -0.00013 0.00036 0.00024 2.14032 D59 -3.14110 0.00000 -0.00002 -0.00002 -0.00004 -3.14114 D60 0.00192 0.00000 -0.00004 0.00008 0.00004 0.00196 D61 0.00063 0.00000 0.00000 0.00001 0.00002 0.00064 D62 -3.13954 0.00000 -0.00001 0.00011 0.00010 -3.13944 D63 -3.14067 0.00000 0.00004 -0.00007 -0.00003 -3.14071 D64 -0.00062 0.00000 0.00003 -0.00001 0.00001 -0.00060 D65 0.00078 0.00000 0.00001 -0.00010 -0.00009 0.00069 D66 3.14084 0.00000 0.00000 -0.00004 -0.00004 3.14080 D67 -0.00109 0.00000 0.00000 -0.00005 -0.00005 -0.00115 D68 3.14142 0.00000 0.00000 0.00002 0.00002 3.14144 D69 3.13909 0.00000 0.00001 -0.00014 -0.00014 3.13896 D70 -0.00158 0.00000 0.00001 -0.00007 -0.00006 -0.00164 D71 0.00014 0.00000 0.00000 0.00017 0.00016 0.00031 D72 -3.14089 0.00000 0.00001 0.00000 0.00001 -3.14088 D73 3.14081 0.00000 -0.00001 0.00009 0.00009 3.14090 D74 -0.00022 0.00000 0.00001 -0.00007 -0.00007 -0.00028 D75 0.00124 -0.00001 0.00002 -0.00025 -0.00023 0.00100 D76 -3.14077 0.00000 0.00001 -0.00010 -0.00010 -3.14087 D77 -3.14092 0.00000 0.00000 -0.00008 -0.00008 -3.14100 D78 0.00026 0.00000 -0.00001 0.00007 0.00006 0.00032 D79 -0.00173 0.00001 -0.00002 0.00022 0.00020 -0.00153 D80 3.14139 0.00000 -0.00001 0.00016 0.00015 3.14154 D81 3.14028 0.00000 -0.00001 0.00007 0.00006 3.14034 D82 0.00021 0.00000 0.00000 0.00002 0.00001 0.00022 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-2.777596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3381 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5143 -DE/DX = 0.0 ! ! R5 R(2,34) 1.093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1046 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5426 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9203 -DE/DX = 0.0 ! ! R9 R(5,6) 1.097 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8926 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8966 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8954 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0964 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.5987 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.749 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6453 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.303 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.8215 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.6817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.0717 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.6225 -DE/DX = 0.0004 ! ! A9 A(2,3,9) 111.7767 -DE/DX = -0.0004 ! ! A10 A(4,3,5) 105.8693 -DE/DX = 0.0011 ! ! A11 A(4,3,9) 106.2837 -DE/DX = -0.0011 ! ! A12 A(5,3,9) 111.6487 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.5355 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9969 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4891 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.2793 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.3409 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.9966 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9287 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.893 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6323 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5194 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2811 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.5637 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6875 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0645 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1713 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6285 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7878 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2914 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.381 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.742 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.9653 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3766 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5337 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6272 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4605 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2929 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2466 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6154 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8551 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5294 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9559 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9696 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0745 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6119 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1766 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2116 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0436 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.068 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8884 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5266 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.802 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6713 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.2483 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5212 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5814 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4516 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8802 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9252 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.0824 -DE/DX = -0.0008 ! ! D2 D(29,1,2,34) -2.393 -DE/DX = 0.0008 ! ! D3 D(33,1,2,3) 3.9197 -DE/DX = -0.0008 ! ! D4 D(33,1,2,34) 178.6091 -DE/DX = 0.0008 ! ! D5 D(2,1,29,30) 121.4188 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.8978 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.8837 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.5463 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1372 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9186 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 100.0001 -DE/DX = 0.0033 ! ! D12 D(1,2,3,5) -16.5206 -DE/DX = 0.0017 ! ! D13 D(1,2,3,9) -143.9888 -DE/DX = 0.0017 ! ! D14 D(34,2,3,4) -74.7413 -DE/DX = 0.0016 ! ! D15 D(34,2,3,5) 168.738 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 41.2698 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 60.4741 -DE/DX = 0.0004 ! ! D18 D(2,3,5,7) -179.9556 -DE/DX = 0.0004 ! ! D19 D(2,3,5,8) -59.5076 -DE/DX = 0.0004 ! ! D20 D(4,3,5,6) -56.7482 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 62.822 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -176.73 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -171.9913 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -52.421 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 68.027 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 65.6737 -DE/DX = 0.0004 ! ! D27 D(2,3,9,14) -54.9339 -DE/DX = 0.0004 ! ! D28 D(2,3,9,18) -173.5731 -DE/DX = 0.0004 ! ! D29 D(4,3,9,10) -177.8366 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 61.5558 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -57.0833 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -62.8483 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 176.5441 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 57.9049 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) -177.5715 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.0843 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.292 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.7387 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.7485 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.8752 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 62.674 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.8388 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.4626 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.7939 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.3772 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.445 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.3516 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.2316 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -57.4094 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.1126 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.3042 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.8736 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.0996 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.9084 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.3649 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.6271 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.374 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.618 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9717 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.11 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0359 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8824 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9474 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0354 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0448 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9568 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0626 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9902 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8567 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0905 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0082 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9597 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9553 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0125 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.071 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9528 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9612 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.015 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0989 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9882 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9249 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00906188 RMS(Int)= 0.00513042 Iteration 2 RMS(Cart)= 0.00012325 RMS(Int)= 0.00513024 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00513024 Iteration 1 RMS(Cart)= 0.00556735 RMS(Int)= 0.00312111 Iteration 2 RMS(Cart)= 0.00340749 RMS(Int)= 0.00347315 Iteration 3 RMS(Cart)= 0.00208085 RMS(Int)= 0.00396813 Iteration 4 RMS(Cart)= 0.00126898 RMS(Int)= 0.00433912 Iteration 5 RMS(Cart)= 0.00077324 RMS(Int)= 0.00458417 Iteration 6 RMS(Cart)= 0.00047093 RMS(Int)= 0.00473926 Iteration 7 RMS(Cart)= 0.00028673 RMS(Int)= 0.00483561 Iteration 8 RMS(Cart)= 0.00017454 RMS(Int)= 0.00489493 Iteration 9 RMS(Cart)= 0.00010624 RMS(Int)= 0.00493128 Iteration 10 RMS(Cart)= 0.00006466 RMS(Int)= 0.00495349 Iteration 11 RMS(Cart)= 0.00003935 RMS(Int)= 0.00496703 Iteration 12 RMS(Cart)= 0.00002395 RMS(Int)= 0.00497529 Iteration 13 RMS(Cart)= 0.00001458 RMS(Int)= 0.00498032 Iteration 14 RMS(Cart)= 0.00000887 RMS(Int)= 0.00498338 Iteration 15 RMS(Cart)= 0.00000540 RMS(Int)= 0.00498524 Iteration 16 RMS(Cart)= 0.00000329 RMS(Int)= 0.00498638 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00498707 Iteration 18 RMS(Cart)= 0.00000122 RMS(Int)= 0.00498749 Iteration 19 RMS(Cart)= 0.00000074 RMS(Int)= 0.00498775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379337 -0.551363 0.373751 2 6 0 0.316249 0.437179 0.947799 3 6 0 1.377321 0.310876 2.020926 4 1 0 2.354526 0.468283 1.530367 5 6 0 1.418583 -1.069198 2.708964 6 1 0 1.639806 -1.869952 1.992495 7 1 0 2.194799 -1.099789 3.480890 8 1 0 0.459857 -1.310532 3.182989 9 14 0 1.244622 1.737455 3.299513 10 6 0 -0.374493 1.587001 4.267844 11 1 0 -0.500201 2.412924 4.977793 12 1 0 -1.227746 1.607890 3.579655 13 1 0 -0.433494 0.649013 4.831674 14 6 0 1.296466 3.410337 2.407472 15 1 0 1.278784 4.231326 3.133979 16 1 0 2.207733 3.523117 1.807953 17 1 0 0.439467 3.544049 1.737103 18 6 0 2.726307 1.635006 4.476996 19 6 0 4.039059 1.779047 3.986976 20 6 0 5.146975 1.707357 4.831752 21 6 0 4.968046 1.489319 6.199565 22 6 0 3.678448 1.344137 6.711578 23 6 0 2.574911 1.415784 5.858062 24 1 0 1.579647 1.299464 6.281052 25 1 0 3.530510 1.174796 7.775388 26 1 0 5.828803 1.433494 6.861168 27 1 0 6.148682 1.822201 4.424788 28 1 0 4.205223 1.952327 2.924796 29 6 0 -1.397585 -0.357993 -0.715182 30 1 0 -1.128338 -0.924691 -1.617383 31 1 0 -2.389954 -0.716008 -0.407329 32 1 0 -1.491832 0.696933 -0.996073 33 1 0 -0.233177 -1.578934 0.705653 34 1 0 0.135210 1.449774 0.578440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338128 0.000000 3 C 2.557829 1.514407 0.000000 4 H 3.138701 2.120124 1.104696 0.000000 5 C 2.992305 2.566323 1.542629 2.151494 0.000000 6 H 2.904471 2.857630 2.196752 2.488319 1.097030 7 H 4.072009 3.508243 2.188548 2.507768 1.095134 8 H 3.028597 2.840984 2.195699 3.079791 1.096402 9 Si 4.054135 2.843088 1.920292 2.443882 2.873380 10 C 4.442587 3.580769 3.121856 4.024034 3.563793 11 H 5.477116 4.561908 4.084943 4.880147 4.577608 12 H 3.957271 3.268203 3.301251 4.281467 3.863673 13 H 4.617024 3.961247 3.360610 4.324852 3.299748 14 C 4.758088 3.454148 3.124518 3.247227 4.491330 15 H 5.765616 4.483459 4.076582 4.229572 5.319373 16 H 5.035003 3.720294 3.324671 3.070931 4.745939 17 H 4.393354 3.207931 3.378392 3.629122 4.815104 18 C 5.591230 4.438288 3.099253 3.190939 3.485513 19 C 6.165098 4.989641 3.620184 3.254333 4.075869 20 C 7.450886 6.327271 4.905221 4.498024 5.110420 21 C 8.166945 7.094171 5.634098 5.447423 5.597231 22 C 7.760579 6.734100 5.325883 5.418934 5.191541 23 C 6.532604 5.492714 4.168772 4.435682 4.174812 24 H 6.493025 5.548269 4.378004 4.884701 4.289092 25 H 8.546974 7.582317 6.204548 6.393934 5.929958 26 H 9.196045 8.145479 6.671125 6.435812 6.553954 27 H 8.041128 6.930008 5.552345 4.960483 5.803281 28 H 5.813302 4.618258 3.392399 2.751708 4.116012 29 C 1.503328 2.516949 3.953957 4.450119 4.490144 30 H 2.159859 3.243714 4.587182 4.896840 5.022446 31 H 2.163279 3.238788 4.598182 5.259972 4.933658 32 H 2.161551 2.667445 4.181310 4.607564 5.031603 33 H 1.089690 2.103620 2.809809 3.401096 2.646015 34 H 2.076344 1.092954 2.218264 2.606694 3.539972 6 7 8 9 10 6 H 0.000000 7 H 1.765358 0.000000 8 H 1.767062 1.772902 0.000000 9 Si 3.857182 2.997614 3.149549 0.000000 10 C 4.602731 3.799921 3.204488 1.892573 0.000000 11 H 5.642221 4.673638 4.243484 2.513421 1.096348 12 H 4.778841 4.365215 3.394486 2.491560 1.096394 13 H 4.324893 3.433781 2.712205 2.519583 1.095996 14 C 5.307687 4.722337 4.856742 1.896565 3.094776 15 H 6.217629 5.420352 5.602252 2.499592 3.318347 16 H 5.426030 4.916314 5.320711 2.518119 4.058017 17 H 5.551346 5.261864 5.065368 2.520551 3.301093 18 C 4.431474 2.958688 3.935409 1.895351 3.108216 19 C 4.800996 3.456170 4.796101 2.878058 4.426648 20 C 5.758364 4.291880 5.813359 4.192496 5.551494 21 C 6.329402 4.667502 6.104316 4.726073 5.681885 22 C 6.062687 4.314086 5.464205 4.209561 4.738898 23 C 5.158788 3.481887 4.366036 2.901606 3.355159 24 H 5.332967 3.738413 4.202856 3.032104 2.820345 25 H 6.803463 5.039898 6.057714 5.057206 5.265153 26 H 7.222495 5.572234 7.062880 5.813132 6.725309 27 H 6.314903 5.006211 6.612020 5.032219 6.529300 28 H 4.696846 3.696817 4.974000 2.991946 4.786548 29 C 4.340885 5.573375 4.421895 5.243084 5.446124 30 H 4.646220 6.088209 5.070977 6.074028 6.443040 31 H 4.830084 6.023745 4.622257 5.741977 5.587770 32 H 5.032652 6.071462 5.030264 5.198357 5.454308 33 H 2.291008 3.718412 2.586413 4.462111 4.767842 34 H 3.909468 4.377944 3.808984 2.952591 3.726973 11 12 13 14 15 11 H 0.000000 12 H 1.769799 0.000000 13 H 1.771209 1.765739 0.000000 14 C 3.290804 3.315792 4.061333 0.000000 15 H 3.141818 3.655644 4.318221 1.096425 0.000000 16 H 4.314316 4.313878 4.937555 1.096609 1.767159 17 H 3.558720 3.150128 4.326623 1.096230 1.768633 18 C 3.356532 4.054688 3.329012 3.078827 3.261885 19 C 4.689179 5.285305 4.689800 3.560584 3.789511 20 C 5.692956 6.497285 5.679941 4.858363 4.920950 21 C 5.678688 6.727989 5.635058 5.617008 5.525131 22 C 4.648594 5.826599 4.574418 5.335574 5.185891 23 C 3.350444 4.437144 3.269848 4.185599 4.126482 24 H 2.695189 3.908213 2.564472 4.420474 4.311658 25 H 5.060250 6.358675 4.965403 6.229215 5.996276 26 H 6.675528 7.784191 6.629526 6.654727 6.513254 27 H 6.697941 7.427777 6.698281 5.489603 5.584440 28 H 5.154411 5.483122 5.181940 3.294584 3.715055 29 C 6.394782 4.726433 5.719366 5.586519 6.560552 30 H 7.418259 5.782132 6.674555 6.393090 7.413108 31 H 6.508527 4.758915 5.756577 6.208021 7.104690 32 H 6.294047 4.672994 5.923260 5.169263 6.101276 33 H 5.852983 4.405100 4.693392 5.488973 6.476257 34 H 4.548155 3.299992 4.365163 2.921932 3.946590 16 17 18 19 20 16 H 0.000000 17 H 1.769809 0.000000 18 C 3.310238 4.047356 0.000000 19 C 3.338215 4.597197 1.408611 0.000000 20 C 4.591240 5.925446 2.447595 1.395085 0.000000 21 C 5.571528 6.681580 2.830877 2.417128 1.396592 22 C 5.563857 6.330562 2.446331 2.782560 2.412933 23 C 4.580291 5.106068 1.406529 2.403467 2.784572 24 H 5.034654 5.194770 2.163801 3.397277 3.872038 25 H 6.547873 7.185318 3.426066 3.869859 3.400232 26 H 6.558480 7.730163 3.917954 3.403464 2.158338 27 H 5.027128 6.540913 3.427888 2.155006 1.087302 28 H 2.775732 4.257359 2.167305 1.088973 2.140885 29 C 5.867499 4.961289 6.923673 7.498955 8.824138 30 H 6.530336 5.803466 7.651914 8.088327 9.375423 31 H 6.634485 5.545476 7.453860 8.177251 9.493470 32 H 5.434764 4.393886 6.973317 7.522799 8.891470 33 H 5.762294 5.268898 5.771567 6.347843 7.534616 34 H 3.178963 2.412688 4.684745 5.192936 6.578359 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418497 1.396931 0.000000 24 H 3.394692 2.142969 1.087658 0.000000 25 H 2.156074 1.087315 2.155779 2.460579 0.000000 26 H 1.087078 2.157403 3.405048 4.290667 2.486941 27 H 2.157440 3.400001 3.871859 4.959339 4.301218 28 H 3.394170 3.871318 3.398507 4.310955 4.958633 29 C 9.578494 9.155333 7.882547 7.781925 9.936063 30 H 10.202844 9.880504 8.664534 8.640909 10.692841 31 H 10.131865 9.578546 8.273424 8.034569 10.275403 32 H 9.702325 9.303685 8.002144 7.921715 10.118834 33 H 8.163943 7.740562 6.587945 6.531200 8.469328 34 H 7.413159 7.083861 5.816160 5.884622 7.962396 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289549 2.458443 0.000000 29 C 10.622203 9.387155 7.069546 0.000000 30 H 11.218230 9.849277 7.573341 1.098911 0.000000 31 H 11.180312 10.134109 7.856171 1.098975 1.760527 32 H 10.764314 9.435539 7.028916 1.095742 1.774209 33 H 9.149464 8.131900 6.090467 2.205746 2.574071 34 H 8.478794 7.148073 4.724717 2.700174 3.472214 31 32 33 34 31 H 0.000000 32 H 1.774724 0.000000 33 H 2.575861 3.107998 0.000000 34 H 3.469698 2.386026 3.053680 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444080 0.2926613 0.2843190 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.9513407487 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006327 -0.004638 -0.003793 Rot= 1.000000 0.000007 0.000217 -0.000274 Ang= 0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940956053 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002471118 0.000272650 0.002652604 2 6 0.002905654 -0.000327334 -0.001979791 3 6 -0.002101640 -0.001350056 0.000844651 4 1 0.000143419 0.000789471 0.000482119 5 6 0.001194250 0.000652211 -0.001758182 6 1 -0.000106040 -0.000152751 -0.000133196 7 1 -0.000014418 0.000033882 -0.000033946 8 1 0.000024896 0.000359472 -0.000133637 9 14 -0.001003960 -0.000104112 0.000935437 10 6 0.000016446 0.000264144 0.000178703 11 1 -0.000091695 -0.000027735 0.000060134 12 1 0.000044268 -0.000014555 -0.000021530 13 1 0.000018842 -0.000010222 0.000008968 14 6 0.000058866 -0.000056171 -0.000084948 15 1 0.000027962 -0.000048684 0.000022823 16 1 0.000010701 0.000060437 -0.000022799 17 1 0.000027462 0.000042302 0.000073771 18 6 0.000032548 0.000024428 -0.000033141 19 6 0.000005545 -0.000012081 0.000037122 20 6 0.000012256 0.000003818 -0.000015194 21 6 0.000000222 0.000000238 -0.000007520 22 6 0.000000175 -0.000002878 -0.000009121 23 6 -0.000010552 -0.000018567 0.000015003 24 1 0.000008556 0.000003720 -0.000002837 25 1 -0.000000920 -0.000001470 -0.000002452 26 1 -0.000000226 0.000003950 -0.000004947 27 1 -0.000002221 0.000004076 0.000001618 28 1 0.000025260 0.000018885 -0.000005106 29 6 0.000036597 -0.000056294 -0.000081329 30 1 -0.000042514 0.000050110 -0.000000627 31 1 0.000030715 0.000013957 0.000006002 32 1 -0.000007553 -0.000020473 -0.000000196 33 1 0.000330448 -0.000032041 -0.000107540 34 1 0.000897768 -0.000362329 -0.000880916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905654 RMS 0.000645965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078977 RMS 0.000343543 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 22 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00092 0.00106 0.00178 0.00244 0.00256 Eigenvalues --- 0.00310 0.01117 0.01285 0.01949 0.02015 Eigenvalues --- 0.02089 0.02135 0.02145 0.02353 0.02408 Eigenvalues --- 0.02500 0.02590 0.02647 0.02950 0.03130 Eigenvalues --- 0.03255 0.03651 0.03795 0.04422 0.05123 Eigenvalues --- 0.05211 0.05317 0.05347 0.05445 0.05591 Eigenvalues --- 0.07099 0.07155 0.08415 0.09132 0.12007 Eigenvalues --- 0.12218 0.12938 0.13445 0.13539 0.14341 Eigenvalues --- 0.14540 0.14836 0.15184 0.15623 0.15932 Eigenvalues --- 0.15974 0.15980 0.16007 0.16009 0.16094 Eigenvalues --- 0.16167 0.16336 0.16517 0.16722 0.17012 Eigenvalues --- 0.17166 0.17852 0.18826 0.19676 0.19816 Eigenvalues --- 0.19882 0.21596 0.21975 0.22013 0.23455 Eigenvalues --- 0.27772 0.32308 0.32998 0.33810 0.33840 Eigenvalues --- 0.33860 0.33964 0.34004 0.34009 0.34077 Eigenvalues --- 0.34108 0.34146 0.34202 0.34451 0.34484 Eigenvalues --- 0.34587 0.34941 0.35124 0.35125 0.35128 Eigenvalues --- 0.35151 0.35287 0.36323 0.41153 0.41382 Eigenvalues --- 0.43533 0.45584 0.45926 0.46361 0.59567 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.47647176D-04 EMin= 9.21756825D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02059186 RMS(Int)= 0.00042273 Iteration 2 RMS(Cart)= 0.00047985 RMS(Int)= 0.00004355 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004355 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52870 -0.00012 0.00000 0.00026 0.00026 2.52896 R2 2.84088 0.00004 0.00000 -0.00004 -0.00004 2.84084 R3 2.05922 0.00004 0.00000 -0.00028 -0.00028 2.05894 R4 2.86181 -0.00094 0.00000 -0.00397 -0.00397 2.85784 R5 2.06538 -0.00019 0.00000 -0.00003 -0.00003 2.06535 R6 2.08757 0.00002 0.00000 -0.00005 -0.00005 2.08752 R7 2.91515 -0.00168 0.00000 -0.00210 -0.00210 2.91304 R8 3.62883 0.00090 0.00000 0.00204 0.00204 3.63086 R9 2.07309 0.00018 0.00000 0.00028 0.00028 2.07337 R10 2.06950 -0.00004 0.00000 -0.00020 -0.00020 2.06930 R11 2.07190 -0.00016 0.00000 0.00015 0.00015 2.07205 R12 3.57645 0.00010 0.00000 -0.00021 -0.00021 3.57624 R13 3.58399 0.00001 0.00000 0.00001 0.00001 3.58400 R14 3.58169 0.00004 0.00000 0.00015 0.00015 3.58184 R15 2.07180 0.00003 0.00000 -0.00004 -0.00004 2.07175 R16 2.07189 -0.00002 0.00000 -0.00004 -0.00004 2.07184 R17 2.07113 0.00001 0.00000 0.00003 0.00003 2.07117 R18 2.07194 -0.00002 0.00000 -0.00006 -0.00006 2.07188 R19 2.07229 0.00003 0.00000 0.00007 0.00007 2.07236 R20 2.07157 -0.00006 0.00000 -0.00011 -0.00011 2.07146 R21 2.66189 0.00003 0.00000 -0.00006 -0.00006 2.66183 R22 2.65795 0.00000 0.00000 0.00006 0.00006 2.65802 R23 2.63633 -0.00001 0.00000 0.00004 0.00004 2.63636 R24 2.05786 0.00001 0.00000 0.00003 0.00003 2.05790 R25 2.63918 -0.00001 0.00000 -0.00008 -0.00008 2.63910 R26 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R27 2.63635 0.00000 0.00000 0.00005 0.00005 2.63640 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63982 -0.00001 0.00000 -0.00008 -0.00008 2.63974 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05538 -0.00001 0.00000 -0.00007 -0.00007 2.05531 R32 2.07664 -0.00004 0.00000 -0.00002 -0.00002 2.07662 R33 2.07676 -0.00003 0.00000 -0.00013 -0.00013 2.07663 R34 2.07065 -0.00002 0.00000 -0.00008 -0.00008 2.07058 A1 2.17463 0.00010 0.00000 0.00000 0.00000 2.17463 A2 2.09007 -0.00020 0.00000 -0.00027 -0.00027 2.08980 A3 2.01836 0.00010 0.00000 0.00030 0.00030 2.01866 A4 2.22256 -0.00059 0.00000 0.00141 0.00123 2.22379 A5 2.04132 0.00027 0.00000 0.00003 -0.00015 2.04117 A6 2.01839 0.00035 0.00000 -0.00284 -0.00301 2.01538 A7 1.86841 0.00025 0.00000 -0.00042 -0.00083 1.86758 A8 1.99260 -0.00054 0.00000 -0.00682 -0.00688 1.98572 A9 1.94061 0.00024 0.00000 0.00741 0.00737 1.94797 A10 1.87745 -0.00032 0.00000 -0.02609 -0.02613 1.85132 A11 1.82445 -0.00001 0.00000 0.02800 0.02799 1.85244 A12 1.94926 0.00039 0.00000 -0.00034 -0.00026 1.94900 A13 1.94670 0.00013 0.00000 -0.00161 -0.00161 1.94509 A14 1.93728 0.00005 0.00000 -0.00019 -0.00019 1.93708 A15 1.94589 -0.00054 0.00000 0.00116 0.00116 1.94705 A16 1.87238 0.00004 0.00000 0.00180 0.00180 1.87417 A17 1.87343 0.00015 0.00000 -0.00006 -0.00006 1.87337 A18 1.88482 0.00019 0.00000 -0.00105 -0.00105 1.88377 A19 1.91849 0.00026 0.00000 0.00067 0.00067 1.91916 A20 1.91795 -0.00006 0.00000 -0.00001 -0.00001 1.91794 A21 1.89596 -0.00012 0.00000 -0.00012 -0.00012 1.89584 A22 1.91151 -0.00005 0.00000 -0.00015 -0.00015 1.91136 A23 1.92478 -0.00005 0.00000 -0.00006 -0.00006 1.92472 A24 1.89495 0.00002 0.00000 -0.00034 -0.00034 1.89461 A25 1.94930 0.00017 0.00000 -0.00038 -0.00038 1.94892 A26 1.92103 -0.00009 0.00000 -0.00056 -0.00056 1.92048 A27 1.95768 -0.00004 0.00000 0.00075 0.00075 1.95844 A28 1.87850 -0.00002 0.00000 0.00025 0.00025 1.87876 A29 1.88118 -0.00006 0.00000 0.00007 0.00007 1.88125 A30 1.87268 0.00004 0.00000 -0.00013 -0.00013 1.87255 A31 1.92663 -0.00010 0.00000 -0.00028 -0.00028 1.92636 A32 1.95042 0.00009 0.00000 0.00011 0.00011 1.95053 A33 1.95395 0.00005 0.00000 -0.00043 -0.00043 1.95352 A34 1.87407 -0.00002 0.00000 -0.00011 -0.00011 1.87396 A35 1.87681 0.00001 0.00000 0.00023 0.00023 1.87705 A36 1.87840 -0.00003 0.00000 0.00050 0.00050 1.87890 A37 2.10239 0.00005 0.00000 0.00009 0.00009 2.10247 A38 2.13445 -0.00003 0.00000 -0.00006 -0.00006 2.13440 A39 2.04635 -0.00002 0.00000 -0.00003 -0.00003 2.04631 A40 2.12258 0.00001 0.00000 0.00003 0.00003 2.12261 A41 2.09185 0.00002 0.00000 0.00011 0.00011 2.09196 A42 2.06876 -0.00003 0.00000 -0.00014 -0.00014 2.06861 A43 2.09363 -0.00001 0.00000 -0.00001 -0.00001 2.09362 A44 2.09389 0.00001 0.00000 -0.00006 -0.00006 2.09383 A45 2.09566 0.00000 0.00000 0.00007 0.00007 2.09573 A46 2.08762 0.00000 0.00000 -0.00001 -0.00001 2.08761 A47 2.09744 0.00000 0.00000 0.00009 0.00009 2.09753 A48 2.09812 0.00000 0.00000 -0.00008 -0.00008 2.09804 A49 2.09515 0.00001 0.00000 0.00002 0.00002 2.09517 A50 2.09561 0.00000 0.00000 -0.00007 -0.00007 2.09554 A51 2.09242 -0.00001 0.00000 0.00005 0.00005 2.09247 A52 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A53 2.09096 0.00000 0.00000 -0.00005 -0.00005 2.09091 A54 2.07118 0.00000 0.00000 0.00005 0.00005 2.07124 A55 1.94164 0.00008 0.00000 0.00016 0.00016 1.94180 A56 1.94638 -0.00003 0.00000 0.00014 0.00014 1.94652 A57 1.94742 0.00000 0.00000 0.00013 0.00013 1.94755 A58 1.85796 -0.00001 0.00000 -0.00009 -0.00009 1.85787 A59 1.88294 -0.00004 0.00000 -0.00020 -0.00020 1.88273 A60 1.88365 0.00000 0.00000 -0.00018 -0.00018 1.88348 D1 -3.11285 -0.00047 0.00000 0.01712 0.01713 -3.09572 D2 -0.01946 0.00034 0.00000 -0.01990 -0.01991 -0.03937 D3 0.04628 -0.00060 0.00000 0.01532 0.01533 0.06162 D4 3.13967 0.00021 0.00000 -0.02169 -0.02171 3.11796 D5 2.11930 -0.00007 0.00000 -0.00106 -0.00106 2.11824 D6 -2.09246 -0.00005 0.00000 -0.00097 -0.00097 -2.09343 D7 0.01552 -0.00008 0.00000 -0.00101 -0.00101 0.01451 D8 -1.03918 0.00006 0.00000 0.00066 0.00066 -1.03852 D9 1.03224 0.00007 0.00000 0.00075 0.00075 1.03299 D10 3.14022 0.00005 0.00000 0.00072 0.00072 3.14094 D11 1.83259 0.00153 0.00000 0.00000 0.00001 1.83260 D12 -0.24311 0.00208 0.00000 0.03695 0.03695 -0.20616 D13 -2.46783 0.00178 0.00000 0.03669 0.03670 -2.43112 D14 -1.26134 0.00073 0.00000 0.03653 0.03652 -1.22483 D15 2.94614 0.00128 0.00000 0.07348 0.07346 3.01960 D16 0.72142 0.00098 0.00000 0.07322 0.07321 0.79464 D17 1.06534 -0.00027 0.00000 -0.01868 -0.01861 1.04672 D18 -3.13092 -0.00011 0.00000 -0.01761 -0.01755 3.13472 D19 -1.02876 -0.00019 0.00000 -0.01830 -0.01823 -1.04700 D20 -1.00523 -0.00004 0.00000 0.00383 0.00376 -1.00148 D21 1.08170 0.00012 0.00000 0.00490 0.00482 1.08652 D22 -3.09933 0.00004 0.00000 0.00421 0.00414 -3.09520 D23 -2.99759 -0.00006 0.00000 -0.01446 -0.01445 -3.01203 D24 -0.91066 0.00011 0.00000 -0.01339 -0.01338 -0.92403 D25 1.19150 0.00002 0.00000 -0.01408 -0.01407 1.17744 D26 1.15587 -0.00022 0.00000 -0.00172 -0.00178 1.15409 D27 -0.94906 -0.00028 0.00000 -0.00195 -0.00201 -0.95107 D28 -3.01986 -0.00020 0.00000 -0.00146 -0.00152 -3.02137 D29 -3.11713 0.00019 0.00000 0.01668 0.01674 -3.10039 D30 1.06112 0.00013 0.00000 0.01644 0.01651 1.07763 D31 -1.00967 0.00021 0.00000 0.01694 0.01700 -0.99267 D32 -1.09220 -0.00001 0.00000 0.00168 0.00168 -1.09052 D33 3.08605 -0.00006 0.00000 0.00145 0.00144 3.08750 D34 1.01526 0.00002 0.00000 0.00194 0.00193 1.01720 D35 -3.09920 -0.00002 0.00000 0.00547 0.00547 -3.09374 D36 -1.01370 0.00000 0.00000 0.00517 0.00517 -1.00853 D37 1.06991 -0.00004 0.00000 0.00511 0.00511 1.07502 D38 -0.99039 0.00003 0.00000 0.00578 0.00578 -0.98461 D39 1.09512 0.00006 0.00000 0.00548 0.00548 1.10060 D40 -3.10446 0.00002 0.00000 0.00543 0.00543 -3.09903 D41 1.09398 -0.00001 0.00000 0.00523 0.00523 1.09921 D42 -3.10370 0.00001 0.00000 0.00494 0.00494 -3.09877 D43 -1.02010 -0.00003 0.00000 0.00488 0.00488 -1.01521 D44 -3.08546 0.00015 0.00000 0.00578 0.00578 -3.07968 D45 -1.00108 0.00013 0.00000 0.00554 0.00554 -0.99554 D46 1.10756 0.00018 0.00000 0.00596 0.00596 1.11352 D47 1.08858 -0.00009 0.00000 0.00506 0.00506 1.09364 D48 -3.11022 -0.00012 0.00000 0.00481 0.00481 -3.10541 D49 -1.00158 -0.00006 0.00000 0.00524 0.00524 -0.99635 D50 -1.01405 -0.00001 0.00000 0.00542 0.00542 -1.00862 D51 1.07034 -0.00004 0.00000 0.00518 0.00518 1.07552 D52 -3.10421 0.00002 0.00000 0.00560 0.00560 -3.09861 D53 1.08415 -0.00011 0.00000 -0.00504 -0.00504 1.07911 D54 -2.05763 -0.00011 0.00000 -0.00577 -0.00577 -2.06340 D55 -3.09546 0.00010 0.00000 -0.00434 -0.00434 -3.09979 D56 0.04594 0.00011 0.00000 -0.00506 -0.00506 0.04088 D57 -1.00107 0.00002 0.00000 -0.00477 -0.00477 -1.00584 D58 2.14032 0.00002 0.00000 -0.00549 -0.00549 2.13483 D59 -3.14114 0.00000 0.00000 -0.00076 -0.00076 3.14128 D60 0.00196 0.00001 0.00000 -0.00099 -0.00099 0.00097 D61 0.00064 0.00000 0.00000 -0.00008 -0.00008 0.00057 D62 -3.13944 0.00001 0.00000 -0.00030 -0.00030 -3.13975 D63 -3.14071 0.00000 0.00000 0.00109 0.00109 -3.13962 D64 -0.00060 -0.00001 0.00000 0.00073 0.00073 0.00012 D65 0.00069 0.00000 0.00000 0.00039 0.00039 0.00109 D66 3.14080 0.00000 0.00000 0.00003 0.00003 3.14083 D67 -0.00115 0.00000 0.00000 0.00013 0.00013 -0.00102 D68 3.14144 0.00000 0.00000 -0.00005 -0.00005 3.14139 D69 3.13896 -0.00001 0.00000 0.00035 0.00035 3.13931 D70 -0.00164 0.00000 0.00000 0.00017 0.00017 -0.00147 D71 0.00031 0.00000 0.00000 -0.00049 -0.00049 -0.00018 D72 -3.14088 0.00000 0.00000 0.00007 0.00007 -3.14081 D73 3.14090 0.00000 0.00000 -0.00030 -0.00030 3.14060 D74 -0.00028 0.00000 0.00000 0.00025 0.00025 -0.00003 D75 0.00100 0.00000 0.00000 0.00080 0.00080 0.00180 D76 -3.14087 0.00000 0.00000 0.00034 0.00034 -3.14053 D77 -3.14100 0.00000 0.00000 0.00024 0.00024 -3.14075 D78 0.00032 0.00000 0.00000 -0.00021 -0.00021 0.00010 D79 -0.00153 0.00000 0.00000 -0.00076 -0.00076 -0.00229 D80 3.14154 0.00000 0.00000 -0.00040 -0.00040 3.14114 D81 3.14034 0.00000 0.00000 -0.00030 -0.00030 3.14004 D82 0.00022 0.00000 0.00000 0.00005 0.00006 0.00028 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.102979 0.001800 NO RMS Displacement 0.020619 0.001200 NO Predicted change in Energy=-1.774454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394506 -0.549043 0.391703 2 6 0 0.320379 0.439635 0.941625 3 6 0 1.378369 0.320931 2.015699 4 1 0 2.357442 0.448217 1.520214 5 6 0 1.420871 -1.061699 2.695992 6 1 0 1.629461 -1.858937 1.971629 7 1 0 2.205442 -1.099436 3.458951 8 1 0 0.466998 -1.301829 3.180485 9 14 0 1.242573 1.741029 3.302766 10 6 0 -0.375388 1.582362 4.271502 11 1 0 -0.504478 2.407508 4.981712 12 1 0 -1.228572 1.599795 3.583166 13 1 0 -0.430581 0.643896 4.834957 14 6 0 1.290332 3.418846 2.419796 15 1 0 1.276841 4.235553 3.151155 16 1 0 2.198548 3.534842 1.816209 17 1 0 0.429620 3.556251 1.755053 18 6 0 2.725364 1.635966 4.478754 19 6 0 4.037750 1.780001 3.987851 20 6 0 5.146339 1.707297 4.831688 21 6 0 4.968447 1.488058 6.199402 22 6 0 3.679160 1.343276 6.712383 23 6 0 2.575012 1.415571 5.859782 24 1 0 1.580067 1.299187 6.283408 25 1 0 3.532072 1.173320 7.776212 26 1 0 5.829648 1.431487 6.860358 27 1 0 6.147723 1.822129 4.423943 28 1 0 4.203281 1.953886 2.925652 29 6 0 -1.394372 -0.365476 -0.715771 30 1 0 -1.129250 -0.967864 -1.595783 31 1 0 -2.399253 -0.687809 -0.409318 32 1 0 -1.458086 0.681705 -1.031866 33 1 0 -0.278183 -1.568496 0.758156 34 1 0 0.184805 1.440471 0.523945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338267 0.000000 3 C 2.556815 1.512306 0.000000 4 H 3.137082 2.117656 1.104668 0.000000 5 C 2.977945 2.557908 1.541515 2.130602 0.000000 6 H 2.882434 2.838668 2.194724 2.461035 1.097179 7 H 4.058407 3.501305 2.187342 2.485364 1.095026 8 H 3.014329 2.840192 2.195603 3.064790 1.096480 9 Si 4.049536 2.849396 1.921369 2.468155 2.873195 10 C 4.426747 3.588593 3.123382 4.040325 3.563683 11 H 5.460904 4.568940 4.086092 4.900140 4.578961 12 H 3.936828 3.274594 3.299786 4.294345 3.858779 13 H 4.600751 3.970353 3.365237 4.335768 3.303346 14 C 4.764030 3.464317 3.125400 3.282165 4.490947 15 H 5.770644 4.495090 4.077234 4.262814 5.318721 16 H 5.042942 3.724610 3.322908 3.104853 4.744153 17 H 4.403561 3.222870 3.381621 3.664905 4.815954 18 C 5.586755 4.441446 3.100057 3.209217 3.486737 19 C 6.164546 4.989482 3.618091 3.268993 4.073355 20 C 7.450201 6.326883 4.904019 4.508779 5.109565 21 C 8.163358 7.095629 5.635088 5.458334 5.600040 22 C 7.754136 6.737925 5.328947 5.432006 5.197613 23 C 6.525154 5.497644 4.172190 4.451400 4.180727 24 H 6.482829 5.555204 4.383036 4.900660 4.297520 25 H 8.539058 7.587150 6.208745 6.406484 5.938107 26 H 9.192719 8.146608 6.672177 6.445166 6.557076 27 H 8.042523 6.927897 5.549772 4.968451 5.800466 28 H 5.815943 4.615869 3.387430 2.765757 4.109538 29 C 1.503306 2.517049 3.952237 4.442729 4.477772 30 H 2.159945 3.243597 4.581698 4.885873 4.993121 31 H 2.163308 3.239225 4.600945 5.257357 4.937215 32 H 2.161595 2.667621 4.178910 4.596290 5.022427 33 H 1.089542 2.103456 2.809895 3.405053 2.626563 34 H 2.076356 1.092936 2.214339 2.587948 3.536453 6 7 8 9 10 6 H 0.000000 7 H 1.766557 0.000000 8 H 1.767208 1.772199 0.000000 9 Si 3.857638 3.003291 3.142524 0.000000 10 C 4.599062 3.809588 3.196637 1.892465 0.000000 11 H 5.640643 4.686269 4.236433 2.513014 1.096325 12 H 4.767414 4.369637 3.384750 2.491010 1.096372 13 H 4.325112 3.446913 2.707170 2.520070 1.096014 14 C 5.307622 4.725690 4.851938 1.896572 3.094529 15 H 6.217591 5.423942 5.596365 2.499362 3.320310 16 H 5.425944 4.916827 5.315346 2.518234 4.057806 17 H 5.550747 5.266141 5.063023 2.520186 3.297998 18 C 4.438584 2.965255 3.926366 1.895430 3.108133 19 C 4.806962 3.453730 4.785372 2.878173 4.426659 20 C 5.767703 4.290808 5.803235 4.192628 5.551476 21 C 6.342340 4.673264 6.095931 4.726165 5.681749 22 C 6.077022 4.327067 5.457918 4.209591 4.738610 23 C 5.170513 3.496546 4.359658 2.901663 3.354894 24 H 5.344869 3.757930 4.199087 3.032055 2.819887 25 H 6.819655 5.056096 6.053242 5.057254 5.264841 26 H 7.236584 5.577636 7.054821 5.813221 6.725133 27 H 6.322878 5.000833 6.601207 5.032307 6.529296 28 H 4.698120 3.687620 4.962300 2.992209 4.786810 29 C 4.312320 5.561084 4.418401 5.247807 5.450255 30 H 4.596839 6.057047 5.047008 6.079427 6.441816 31 H 4.824000 6.027948 4.634555 5.739487 5.582094 32 H 5.000878 6.063113 5.038280 5.215818 5.487179 33 H 2.279468 3.699014 2.548350 4.443050 4.720270 34 H 3.881870 4.375884 3.828452 2.988486 3.791850 11 12 13 14 15 11 H 0.000000 12 H 1.769927 0.000000 13 H 1.771250 1.765648 0.000000 14 C 3.287485 3.317718 4.061391 0.000000 15 H 3.140984 3.662096 4.318620 1.096394 0.000000 16 H 4.312498 4.314128 4.937887 1.096644 1.767094 17 H 3.550137 3.149495 4.325224 1.096170 1.768710 18 C 3.358589 4.054256 3.327321 3.078520 3.258618 19 C 4.691840 5.284922 4.687676 3.562712 3.788458 20 C 5.696011 6.496911 5.677400 4.859570 4.918260 21 C 5.681644 6.727572 5.632391 5.616218 5.519828 22 C 4.650876 5.826117 4.572071 5.332991 5.178682 23 C 3.352343 4.436685 3.267925 4.182944 4.119977 24 H 2.695945 3.907701 2.563225 4.416379 4.304091 25 H 5.062232 6.358242 4.963254 6.225671 5.987861 26 H 6.678554 7.783752 6.626690 6.653839 6.507613 27 H 6.701160 7.427386 6.695614 5.491844 5.583018 28 H 5.157145 5.482949 5.180173 3.299586 3.717648 29 C 6.398645 4.729761 5.723487 5.600045 6.577079 30 H 7.419361 5.781372 6.666358 6.420473 7.443000 31 H 6.498797 4.748005 5.757736 6.203349 7.101418 32 H 6.328577 4.711061 5.956241 5.192274 6.132482 33 H 5.805018 4.349942 4.640928 5.485879 6.467730 34 H 4.613237 3.373700 4.426969 2.954726 3.988390 16 17 18 19 20 16 H 0.000000 17 H 1.770115 0.000000 18 C 3.312463 4.046787 0.000000 19 C 3.343376 4.599898 1.408578 0.000000 20 C 4.595923 5.927205 2.447605 1.395104 0.000000 21 C 5.574410 6.680615 2.830889 2.417103 1.396550 22 C 5.564862 6.327076 2.446322 2.782515 2.412910 23 C 4.580777 5.102354 1.406563 2.403443 2.784565 24 H 5.033541 5.188821 2.163770 3.397200 3.871994 25 H 6.548031 7.180385 3.426083 3.869812 3.400177 26 H 6.561435 7.729105 3.917963 3.403477 2.158352 27 H 5.032856 6.544223 3.427857 2.154979 1.087296 28 H 2.783745 4.263613 2.167358 1.088992 2.140827 29 C 5.876434 4.981150 6.925394 7.499006 8.823355 30 H 6.556699 5.841729 7.651012 8.088611 9.372934 31 H 6.627483 5.540674 7.453514 8.176808 9.494242 32 H 5.442692 4.426440 6.984182 7.523831 8.891093 33 H 5.770419 5.268569 5.756103 6.345916 7.533254 34 H 3.179858 2.460099 4.704590 5.192217 6.576068 21 22 23 24 25 21 C 0.000000 22 C 1.395124 0.000000 23 C 2.418497 1.396889 0.000000 24 H 3.394680 2.142932 1.087621 0.000000 25 H 2.156052 1.087314 2.155772 2.460616 0.000000 26 H 1.087074 2.157377 3.405005 4.290607 2.486824 27 H 2.157440 3.400009 3.871845 4.959290 4.301196 28 H 3.394100 3.871289 3.398553 4.310963 4.958602 29 C 9.578135 9.156311 7.884544 7.785043 9.937380 30 H 10.196979 9.873592 8.659548 8.634904 10.683955 31 H 10.133735 9.580764 8.274608 8.035902 10.278488 32 H 9.707820 9.316779 8.018682 7.945118 10.135364 33 H 8.153331 7.719573 6.562924 6.496546 8.443264 34 H 7.422689 7.107512 5.846783 5.927742 7.991929 26 27 28 29 30 26 H 0.000000 27 H 2.487949 0.000000 28 H 4.289509 2.458270 0.000000 29 C 10.621359 9.385386 7.069167 0.000000 30 H 11.211132 9.847614 7.577327 1.098901 0.000000 31 H 11.182773 10.134643 7.854555 1.098908 1.760409 32 H 10.768493 9.429461 7.023636 1.095702 1.774038 33 H 9.140152 8.137972 6.098256 2.205810 2.574122 34 H 8.486134 7.135267 4.709558 2.700396 3.466997 31 32 33 34 31 H 0.000000 32 H 1.774523 0.000000 33 H 2.576343 3.108014 0.000000 34 H 3.475329 2.386496 3.053374 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2436591 0.2926755 0.2842604 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.8878924190 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003089 0.005535 0.001629 Rot= 1.000000 -0.000465 -0.000252 -0.000388 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941130740 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002690315 0.000481844 0.002809601 2 6 0.004070394 0.000217348 -0.004246135 3 6 -0.001114918 -0.004454355 0.000824783 4 1 -0.000212822 0.003860109 0.000665812 5 6 -0.000009258 -0.000032094 -0.000031273 6 1 -0.000033633 -0.000000957 -0.000009982 7 1 0.000013689 -0.000013473 0.000018227 8 1 0.000018221 0.000003958 0.000006273 9 14 0.000021279 0.000060876 -0.000022943 10 6 -0.000043765 -0.000060574 -0.000042280 11 1 -0.000004667 -0.000006814 0.000014624 12 1 0.000018074 0.000011331 -0.000000758 13 1 0.000027608 0.000014643 0.000014143 14 6 0.000011063 -0.000048024 0.000011769 15 1 0.000003877 0.000017697 0.000008589 16 1 -0.000018734 0.000012943 0.000001271 17 1 -0.000025212 -0.000024915 -0.000015950 18 6 -0.000017969 -0.000044603 0.000023207 19 6 0.000038627 -0.000003514 -0.000009084 20 6 -0.000009058 -0.000020401 -0.000039406 21 6 -0.000025119 0.000059498 0.000043683 22 6 0.000041519 -0.000061681 0.000000285 23 6 -0.000002709 0.000046479 -0.000034930 24 1 -0.000014393 -0.000001588 0.000015501 25 1 -0.000005468 -0.000008455 -0.000001390 26 1 0.000006764 -0.000000636 -0.000008445 27 1 0.000004634 0.000000427 0.000003717 28 1 -0.000012472 0.000019935 0.000005925 29 6 0.000001695 -0.000000949 -0.000062355 30 1 -0.000007389 0.000010995 0.000019642 31 1 -0.000007636 0.000002153 0.000013031 32 1 -0.000003243 0.000007088 0.000005946 33 1 0.000028257 -0.000034093 0.000032461 34 1 -0.000046918 -0.000010199 -0.000013560 ------------------------------------------------------------------- Cartesian Forces: Max 0.004454355 RMS 0.000924709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003071777 RMS 0.000370892 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 22 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.75D-04 DEPred=-1.77D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.1467D+00 4.3455D-01 Trust test= 9.84D-01 RLast= 1.45D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00106 0.00178 0.00244 0.00256 Eigenvalues --- 0.00309 0.01147 0.01286 0.01950 0.02014 Eigenvalues --- 0.02089 0.02135 0.02145 0.02350 0.02406 Eigenvalues --- 0.02498 0.02590 0.02647 0.02950 0.03133 Eigenvalues --- 0.03251 0.03678 0.03812 0.04424 0.05120 Eigenvalues --- 0.05216 0.05315 0.05349 0.05442 0.05593 Eigenvalues --- 0.07097 0.07154 0.08414 0.09129 0.12005 Eigenvalues --- 0.12214 0.12919 0.13423 0.13540 0.14343 Eigenvalues --- 0.14545 0.14842 0.15186 0.15622 0.15931 Eigenvalues --- 0.15973 0.15981 0.16007 0.16009 0.16093 Eigenvalues --- 0.16169 0.16332 0.16515 0.16716 0.17009 Eigenvalues --- 0.17202 0.17845 0.18833 0.19676 0.19815 Eigenvalues --- 0.19882 0.21499 0.21975 0.22013 0.23455 Eigenvalues --- 0.27789 0.32308 0.33024 0.33812 0.33841 Eigenvalues --- 0.33862 0.33964 0.34004 0.34010 0.34078 Eigenvalues --- 0.34108 0.34145 0.34204 0.34450 0.34486 Eigenvalues --- 0.34587 0.34940 0.35122 0.35125 0.35128 Eigenvalues --- 0.35152 0.35296 0.36319 0.41152 0.41382 Eigenvalues --- 0.43533 0.45584 0.45926 0.46361 0.59562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.39690315D-06 EMin= 9.22493530D-04 Quartic linear search produced a step of -0.00116. Iteration 1 RMS(Cart)= 0.00263703 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52896 -0.00007 0.00000 -0.00008 -0.00008 2.52888 R2 2.84084 0.00003 0.00000 0.00008 0.00008 2.84091 R3 2.05894 0.00005 0.00000 0.00012 0.00012 2.05906 R4 2.85784 0.00013 0.00000 0.00063 0.00063 2.85848 R5 2.06535 0.00000 0.00000 -0.00003 -0.00003 2.06532 R6 2.08752 -0.00004 0.00000 -0.00018 -0.00018 2.08734 R7 2.91304 0.00003 0.00000 0.00011 0.00011 2.91315 R8 3.63086 -0.00005 0.00000 -0.00029 -0.00029 3.63057 R9 2.07337 0.00000 0.00000 -0.00006 -0.00006 2.07330 R10 2.06930 0.00002 0.00000 0.00009 0.00009 2.06939 R11 2.07205 -0.00001 0.00000 -0.00003 -0.00003 2.07201 R12 3.57624 -0.00001 0.00000 0.00002 0.00002 3.57626 R13 3.58400 -0.00004 0.00000 -0.00020 -0.00020 3.58380 R14 3.58184 0.00000 0.00000 -0.00005 -0.00005 3.58179 R15 2.07175 0.00001 0.00000 0.00004 0.00004 2.07179 R16 2.07184 -0.00001 0.00000 -0.00005 -0.00005 2.07179 R17 2.07117 -0.00001 0.00000 -0.00004 -0.00004 2.07113 R18 2.07188 0.00002 0.00000 0.00003 0.00003 2.07191 R19 2.07236 -0.00001 0.00000 -0.00002 -0.00002 2.07234 R20 2.07146 0.00003 0.00000 0.00007 0.00008 2.07154 R21 2.66183 0.00002 0.00000 0.00006 0.00006 2.66189 R22 2.65802 -0.00001 0.00000 -0.00004 -0.00004 2.65798 R23 2.63636 -0.00001 0.00000 -0.00004 -0.00004 2.63632 R24 2.05790 -0.00001 0.00000 -0.00002 -0.00002 2.05788 R25 2.63910 0.00003 0.00000 0.00007 0.00007 2.63917 R26 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 R27 2.63640 -0.00001 0.00000 -0.00005 -0.00005 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63974 0.00002 0.00000 0.00007 0.00007 2.63980 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05531 0.00002 0.00000 0.00005 0.00005 2.05536 R32 2.07662 -0.00002 0.00000 -0.00008 -0.00008 2.07654 R33 2.07663 0.00001 0.00000 0.00003 0.00003 2.07666 R34 2.07058 0.00000 0.00000 0.00001 0.00001 2.07059 A1 2.17463 -0.00001 0.00000 -0.00008 -0.00008 2.17455 A2 2.08980 -0.00003 0.00000 -0.00017 -0.00017 2.08963 A3 2.01866 0.00003 0.00000 0.00024 0.00024 2.01890 A4 2.22379 -0.00011 0.00000 -0.00075 -0.00075 2.22304 A5 2.04117 0.00013 0.00000 0.00008 0.00008 2.04124 A6 2.01538 0.00009 0.00000 0.00071 0.00071 2.01609 A7 1.86758 0.00002 0.00000 0.00044 0.00044 1.86802 A8 1.98572 0.00030 0.00001 -0.00026 -0.00026 1.98547 A9 1.94797 -0.00038 -0.00001 -0.00049 -0.00050 1.94747 A10 1.85132 0.00104 0.00003 -0.00017 -0.00014 1.85117 A11 1.85244 -0.00108 -0.00003 0.00064 0.00061 1.85305 A12 1.94900 0.00006 0.00000 -0.00003 -0.00003 1.94897 A13 1.94509 -0.00001 0.00000 0.00000 0.00000 1.94509 A14 1.93708 0.00002 0.00000 0.00000 0.00000 1.93708 A15 1.94705 0.00000 0.00000 0.00004 0.00004 1.94710 A16 1.87417 0.00000 0.00000 0.00024 0.00024 1.87441 A17 1.87337 -0.00001 0.00000 -0.00010 -0.00010 1.87327 A18 1.88377 -0.00001 0.00000 -0.00019 -0.00019 1.88358 A19 1.91916 -0.00002 0.00000 -0.00062 -0.00062 1.91854 A20 1.91794 -0.00002 0.00000 -0.00027 -0.00027 1.91767 A21 1.89584 0.00001 0.00000 0.00022 0.00022 1.89606 A22 1.91136 0.00001 0.00000 -0.00005 -0.00005 1.91131 A23 1.92472 0.00000 0.00000 0.00003 0.00003 1.92475 A24 1.89461 0.00002 0.00000 0.00071 0.00071 1.89532 A25 1.94892 0.00001 0.00000 -0.00014 -0.00014 1.94877 A26 1.92048 -0.00002 0.00000 -0.00003 -0.00003 1.92045 A27 1.95844 -0.00002 0.00000 0.00002 0.00002 1.95846 A28 1.87876 0.00000 0.00000 0.00005 0.00005 1.87881 A29 1.88125 -0.00001 0.00000 -0.00019 -0.00019 1.88107 A30 1.87255 0.00003 0.00000 0.00030 0.00030 1.87284 A31 1.92636 0.00002 0.00000 0.00041 0.00041 1.92677 A32 1.95053 0.00002 0.00000 0.00032 0.00032 1.95085 A33 1.95352 -0.00004 0.00000 -0.00068 -0.00067 1.95284 A34 1.87396 -0.00001 0.00000 0.00001 0.00001 1.87397 A35 1.87705 0.00001 0.00000 0.00012 0.00012 1.87716 A36 1.87890 0.00000 0.00000 -0.00018 -0.00018 1.87873 A37 2.10247 0.00000 0.00000 0.00000 0.00000 2.10248 A38 2.13440 0.00000 0.00000 -0.00001 -0.00001 2.13438 A39 2.04631 0.00000 0.00000 0.00001 0.00001 2.04633 A40 2.12261 0.00000 0.00000 -0.00002 -0.00002 2.12260 A41 2.09196 -0.00001 0.00000 -0.00008 -0.00008 2.09187 A42 2.06861 0.00001 0.00000 0.00010 0.00010 2.06871 A43 2.09362 0.00000 0.00000 0.00001 0.00001 2.09363 A44 2.09383 0.00001 0.00000 0.00006 0.00006 2.09389 A45 2.09573 -0.00001 0.00000 -0.00007 -0.00007 2.09567 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.09753 -0.00001 0.00000 -0.00007 -0.00007 2.09746 A48 2.09804 0.00001 0.00000 0.00007 0.00007 2.09811 A49 2.09517 0.00000 0.00000 -0.00001 -0.00001 2.09517 A50 2.09554 0.00001 0.00000 0.00007 0.00007 2.09561 A51 2.09247 -0.00001 0.00000 -0.00007 -0.00007 2.09241 A52 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A53 2.09091 0.00001 0.00000 0.00009 0.00009 2.09100 A54 2.07124 -0.00001 0.00000 -0.00009 -0.00009 2.07115 A55 1.94180 0.00001 0.00000 0.00010 0.00010 1.94190 A56 1.94652 -0.00001 0.00000 -0.00015 -0.00015 1.94637 A57 1.94755 0.00000 0.00000 -0.00008 -0.00008 1.94747 A58 1.85787 0.00001 0.00000 0.00006 0.00006 1.85793 A59 1.88273 0.00001 0.00000 0.00012 0.00012 1.88285 A60 1.88348 0.00000 0.00000 -0.00005 -0.00005 1.88343 D1 -3.09572 -0.00080 -0.00002 -0.00035 -0.00037 -3.09609 D2 -0.03937 0.00079 0.00002 0.00022 0.00024 -0.03913 D3 0.06162 -0.00079 -0.00002 -0.00028 -0.00030 0.06131 D4 3.11796 0.00079 0.00003 0.00029 0.00031 3.11827 D5 2.11824 0.00001 0.00000 0.00102 0.00102 2.11926 D6 -2.09343 0.00001 0.00000 0.00106 0.00106 -2.09237 D7 0.01451 0.00000 0.00000 0.00085 0.00085 0.01536 D8 -1.03852 0.00000 0.00000 0.00095 0.00095 -1.03757 D9 1.03299 0.00001 0.00000 0.00100 0.00100 1.03399 D10 3.14094 -0.00001 0.00000 0.00078 0.00078 -3.14146 D11 1.83260 0.00307 0.00000 0.00000 0.00000 1.83260 D12 -0.20616 0.00161 -0.00004 0.00008 0.00003 -0.20613 D13 -2.43112 0.00160 -0.00004 0.00077 0.00072 -2.43040 D14 -1.22483 0.00150 -0.00004 -0.00054 -0.00058 -1.22541 D15 3.01960 0.00004 -0.00009 -0.00046 -0.00055 3.01905 D16 0.79464 0.00003 -0.00008 0.00023 0.00014 0.79478 D17 1.04672 0.00034 0.00002 -0.00293 -0.00291 1.04381 D18 3.13472 0.00036 0.00002 -0.00263 -0.00261 3.13211 D19 -1.04700 0.00035 0.00002 -0.00284 -0.00282 -1.04982 D20 -1.00148 -0.00053 0.00000 -0.00322 -0.00322 -1.00470 D21 1.08652 -0.00051 -0.00001 -0.00291 -0.00292 1.08360 D22 -3.09520 -0.00051 0.00000 -0.00312 -0.00313 -3.09832 D23 -3.01203 0.00012 0.00002 -0.00386 -0.00384 -3.01588 D24 -0.92403 0.00014 0.00002 -0.00356 -0.00354 -0.92758 D25 1.17744 0.00014 0.00002 -0.00377 -0.00375 1.17368 D26 1.15409 0.00032 0.00000 0.00158 0.00159 1.15568 D27 -0.95107 0.00033 0.00000 0.00221 0.00221 -0.94886 D28 -3.02137 0.00031 0.00000 0.00138 0.00138 -3.01999 D29 -3.10039 -0.00048 -0.00002 0.00223 0.00221 -3.09817 D30 1.07763 -0.00046 -0.00002 0.00286 0.00284 1.08047 D31 -0.99267 -0.00049 -0.00002 0.00203 0.00201 -0.99066 D32 -1.09052 0.00018 0.00000 0.00238 0.00237 -1.08815 D33 3.08750 0.00019 0.00000 0.00300 0.00300 3.09050 D34 1.01720 0.00016 0.00000 0.00217 0.00217 1.01936 D35 -3.09374 0.00000 -0.00001 0.00198 0.00197 -3.09177 D36 -1.00853 0.00001 -0.00001 0.00193 0.00193 -1.00660 D37 1.07502 0.00002 -0.00001 0.00230 0.00230 1.07732 D38 -0.98461 -0.00002 -0.00001 0.00122 0.00122 -0.98339 D39 1.10060 -0.00002 -0.00001 0.00118 0.00117 1.10177 D40 -3.09903 -0.00001 -0.00001 0.00155 0.00154 -3.09749 D41 1.09921 0.00001 -0.00001 0.00208 0.00208 1.10129 D42 -3.09877 0.00001 -0.00001 0.00204 0.00203 -3.09673 D43 -1.01521 0.00002 -0.00001 0.00241 0.00240 -1.01281 D44 -3.07968 -0.00002 -0.00001 0.00041 0.00041 -3.07927 D45 -0.99554 -0.00001 -0.00001 0.00091 0.00090 -0.99464 D46 1.11352 -0.00002 -0.00001 0.00043 0.00043 1.11395 D47 1.09364 0.00001 -0.00001 0.00138 0.00137 1.09501 D48 -3.10541 0.00002 -0.00001 0.00187 0.00186 -3.10354 D49 -0.99635 0.00001 -0.00001 0.00139 0.00139 -0.99496 D50 -1.00862 0.00000 -0.00001 0.00094 0.00093 -1.00769 D51 1.07552 0.00001 -0.00001 0.00143 0.00143 1.07695 D52 -3.09861 -0.00001 -0.00001 0.00096 0.00095 -3.09765 D53 1.07911 0.00001 0.00001 0.00252 0.00253 1.08164 D54 -2.06340 0.00001 0.00001 0.00279 0.00280 -2.06060 D55 -3.09979 -0.00001 0.00001 0.00192 0.00192 -3.09787 D56 0.04088 -0.00001 0.00001 0.00219 0.00219 0.04307 D57 -1.00584 0.00001 0.00001 0.00231 0.00232 -1.00352 D58 2.13483 0.00001 0.00001 0.00258 0.00259 2.13742 D59 3.14128 0.00000 0.00000 0.00030 0.00030 3.14158 D60 0.00097 0.00001 0.00000 0.00068 0.00068 0.00165 D61 0.00057 0.00000 0.00000 0.00004 0.00004 0.00061 D62 -3.13975 0.00001 0.00000 0.00042 0.00042 -3.13932 D63 -3.13962 -0.00001 0.00000 -0.00065 -0.00065 -3.14027 D64 0.00012 0.00000 0.00000 -0.00044 -0.00044 -0.00031 D65 0.00109 -0.00001 0.00000 -0.00039 -0.00039 0.00070 D66 3.14083 0.00000 0.00000 -0.00017 -0.00017 3.14065 D67 -0.00102 0.00000 0.00000 -0.00012 -0.00012 -0.00113 D68 3.14139 0.00000 0.00000 0.00012 0.00012 3.14151 D69 3.13931 -0.00001 0.00000 -0.00049 -0.00049 3.13882 D70 -0.00147 -0.00001 0.00000 -0.00025 -0.00025 -0.00172 D71 -0.00018 0.00001 0.00000 0.00053 0.00053 0.00035 D72 -3.14081 0.00000 0.00000 -0.00008 -0.00008 -3.14089 D73 3.14060 0.00001 0.00000 0.00029 0.00029 3.14089 D74 -0.00003 -0.00001 0.00000 -0.00032 -0.00032 -0.00035 D75 0.00180 -0.00002 0.00000 -0.00087 -0.00087 0.00093 D76 -3.14053 -0.00001 0.00000 -0.00034 -0.00034 -3.14086 D77 -3.14075 -0.00001 0.00000 -0.00026 -0.00026 -3.14102 D78 0.00010 0.00001 0.00000 0.00027 0.00027 0.00037 D79 -0.00229 0.00002 0.00000 0.00081 0.00081 -0.00147 D80 3.14114 0.00001 0.00000 0.00060 0.00060 -3.14145 D81 3.14004 0.00001 0.00000 0.00028 0.00028 3.14032 D82 0.00028 0.00000 0.00000 0.00007 0.00007 0.00035 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012800 0.001800 NO RMS Displacement 0.002637 0.001200 NO Predicted change in Energy=-6.837795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394340 -0.548097 0.392041 2 6 0 0.321535 0.440200 0.941262 3 6 0 1.378856 0.320116 2.016313 4 1 0 2.358619 0.445238 1.521852 5 6 0 1.418099 -1.062395 2.697174 6 1 0 1.622687 -1.860615 1.972800 7 1 0 2.203815 -1.102278 3.458909 8 1 0 0.464363 -1.299246 3.183506 9 14 0 1.243331 1.740723 3.302618 10 6 0 -0.374719 1.581571 4.271148 11 1 0 -0.505079 2.407944 4.979729 12 1 0 -1.227670 1.596538 3.582508 13 1 0 -0.428633 0.644263 4.836609 14 6 0 1.289846 3.417758 2.418330 15 1 0 1.276946 4.235349 3.148737 16 1 0 2.197072 3.533584 1.813240 17 1 0 0.428135 3.553810 1.754539 18 6 0 2.726005 1.636333 4.478769 19 6 0 4.038303 1.783101 3.988348 20 6 0 5.146805 1.710595 4.832280 21 6 0 4.968950 1.488941 6.199648 22 6 0 3.679826 1.340935 6.712046 23 6 0 2.575696 1.413462 5.859385 24 1 0 1.580840 1.295074 6.282737 25 1 0 3.532712 1.168772 7.775518 26 1 0 5.830154 1.432457 6.860607 27 1 0 6.148126 1.827671 4.425011 28 1 0 4.203673 1.959354 2.926523 29 6 0 -1.393691 -0.364221 -0.715902 30 1 0 -1.129719 -0.968400 -1.594980 31 1 0 -2.399222 -0.684101 -0.408962 32 1 0 -1.455345 0.682660 -1.033417 33 1 0 -0.279234 -1.567350 0.759617 34 1 0 0.187133 1.440881 0.522869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338227 0.000000 3 C 2.556613 1.512641 0.000000 4 H 3.137191 2.118212 1.104574 0.000000 5 C 2.977091 2.558021 1.541573 2.130473 0.000000 6 H 2.879219 2.837397 2.194751 2.462094 1.097145 7 H 4.057488 3.501538 2.187429 2.484142 1.095072 8 H 3.015604 2.841431 2.195670 3.064723 1.096463 9 Si 4.048718 2.849047 1.921216 2.468456 2.873078 10 C 4.425307 3.588264 3.122591 4.039928 3.561201 11 H 5.458693 4.567770 4.085349 4.899990 4.577328 12 H 3.933570 3.273123 3.297908 4.293398 3.854068 13 H 4.601856 3.972169 3.365436 4.335436 3.301559 14 C 4.761338 3.461966 3.124889 3.283569 4.490655 15 H 5.768355 4.493207 4.076987 4.264002 5.318828 16 H 5.039379 3.721157 3.322212 3.106265 4.744593 17 H 4.399830 3.219837 3.380706 3.666624 4.814348 18 C 5.586558 4.441415 3.100150 3.208900 3.488242 19 C 6.165730 4.990239 3.619656 3.270294 4.077923 20 C 7.451288 6.327493 4.905155 4.509329 5.113845 21 C 8.163497 7.095699 5.635177 5.457556 5.602248 22 C 7.753047 6.737314 5.327894 5.430099 5.197173 23 C 6.523854 5.496946 4.170975 4.449581 4.179651 24 H 6.480656 5.554099 4.381063 4.898284 4.294230 25 H 8.537277 7.586141 6.207073 6.403931 5.936268 26 H 9.192892 8.146662 6.672222 6.444258 6.559321 27 H 8.044437 6.928978 5.551620 4.969890 5.806122 28 H 5.818302 4.617369 3.390455 2.769454 4.116187 29 C 1.503347 2.516999 3.952256 4.443264 4.476907 30 H 2.160021 3.243889 4.581993 4.886872 4.992274 31 H 2.163251 3.238777 4.600465 5.257423 4.935902 32 H 2.161580 2.667480 4.179113 4.596966 5.021873 33 H 1.089605 2.103373 2.809105 3.404377 2.624889 34 H 2.076357 1.092922 2.215106 2.589329 3.536845 6 7 8 9 10 6 H 0.000000 7 H 1.766721 0.000000 8 H 1.767104 1.772100 0.000000 9 Si 3.857714 3.004931 3.140444 0.000000 10 C 4.595724 3.809412 3.191572 1.892476 0.000000 11 H 5.638227 4.687501 4.231961 2.512931 1.096346 12 H 4.761050 4.367377 3.377535 2.490979 1.096346 13 H 4.322468 3.446484 2.703224 2.520083 1.095992 14 C 5.307589 4.727460 4.849437 1.896464 3.094397 15 H 6.217969 5.426377 5.594036 2.499594 3.321196 16 H 5.427039 4.919298 5.313770 2.518377 4.057805 17 H 5.548927 5.266601 5.059191 2.519599 3.296608 18 C 4.441377 2.968634 3.925603 1.895403 3.108150 19 C 4.813969 3.459923 4.787660 2.878175 4.426665 20 C 5.774909 4.296463 5.805417 4.192599 5.551464 21 C 6.346907 4.676755 6.096097 4.726141 5.681768 22 C 6.078009 4.327910 5.455305 4.209577 4.738695 23 C 5.170430 3.497074 4.356242 2.901612 3.354953 24 H 5.341879 3.756248 4.193119 3.032099 2.820068 25 H 6.818864 5.055368 6.049169 5.057195 5.264887 26 H 7.241391 5.580928 7.055139 5.813197 6.725176 27 H 6.332170 5.007548 6.604854 5.032329 6.529299 28 H 4.707785 3.695465 4.966584 2.992135 4.786691 29 C 4.308927 5.560200 4.419504 5.247206 5.449318 30 H 4.593566 6.055755 5.048216 6.079242 6.440795 31 H 4.820034 6.026877 4.635121 5.737925 5.579902 32 H 4.997987 6.062711 5.039412 5.215702 5.487641 33 H 2.274889 3.697026 2.549520 4.441667 4.717592 34 H 3.881107 4.376643 3.829378 2.988723 3.792765 11 12 13 14 15 11 H 0.000000 12 H 1.769957 0.000000 13 H 1.771129 1.765802 0.000000 14 C 3.286677 3.318138 4.061221 0.000000 15 H 3.141267 3.663958 4.319006 1.096410 0.000000 16 H 4.312232 4.314084 4.937941 1.096636 1.767105 17 H 3.547641 3.148663 4.324196 1.096210 1.768832 18 C 3.359501 4.054185 3.326259 3.079194 3.259393 19 C 4.692077 5.284883 4.687219 3.562454 3.787289 20 C 5.696650 6.496836 5.676495 4.859804 4.917775 21 C 5.683111 6.727488 5.630742 5.617339 5.521024 22 C 4.653264 5.826051 4.569689 5.334904 5.181568 23 C 3.354692 4.436584 3.265537 4.184670 4.122791 24 H 2.699512 3.907665 2.559848 4.418609 4.308077 25 H 5.065149 6.358109 4.960298 6.227989 5.991617 26 H 6.680153 7.783684 6.624970 6.655046 6.508908 27 H 6.701459 7.427355 6.695045 5.491632 5.581593 28 H 5.156475 5.482832 5.180363 3.297816 3.714198 29 C 6.396463 4.727416 5.725273 5.597155 6.574479 30 H 7.417323 5.778831 6.667649 6.418671 7.441364 31 H 6.495115 4.744015 5.758801 6.199037 7.097353 32 H 6.327523 4.711027 5.959263 5.189547 6.130043 33 H 5.802010 4.344932 4.640627 5.483124 6.465363 34 H 4.612805 3.374505 4.429686 2.952422 3.986468 16 17 18 19 20 16 H 0.000000 17 H 1.770026 0.000000 18 C 3.314269 4.047018 0.000000 19 C 3.344461 4.599851 1.408609 0.000000 20 C 4.597697 5.927544 2.447602 1.395082 0.000000 21 C 5.577136 6.681443 2.830892 2.417122 1.396588 22 C 5.568176 6.328286 2.446337 2.782544 2.412923 23 C 4.583619 5.103221 1.406544 2.403463 2.784571 24 H 5.036574 5.189913 2.163831 3.397281 3.872027 25 H 6.551720 7.181852 3.426068 3.869842 3.400222 26 H 6.564293 7.730064 3.917966 3.403462 2.158341 27 H 5.034115 6.544408 3.427887 2.154997 1.087299 28 H 2.782813 4.262690 2.167328 1.088983 2.140862 29 C 5.872224 4.977258 6.925223 7.499835 8.824130 30 H 6.553728 5.839227 7.651253 8.090288 9.374511 31 H 6.622157 5.534851 7.452669 8.177112 9.494615 32 H 5.437957 4.423087 6.984080 7.523913 8.891088 33 H 5.767299 5.264649 5.755618 6.347547 7.534813 34 H 3.175582 2.457552 4.704596 5.192126 6.575874 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418499 1.396924 0.000000 24 H 3.394669 2.142931 1.087650 0.000000 25 H 2.156073 1.087315 2.155764 2.460519 0.000000 26 H 1.087074 2.157395 3.405041 4.290627 2.486931 27 H 2.157437 3.399992 3.871854 4.959326 4.301213 28 H 3.394154 3.871310 3.398527 4.310997 4.958624 29 C 9.578216 9.155465 7.883564 7.783446 9.935981 30 H 10.197476 9.872763 8.658575 8.633010 10.682322 31 H 10.133400 9.579371 8.272953 8.033484 10.276511 32 H 9.707672 9.316411 8.018359 7.944783 10.134809 33 H 8.153421 7.717752 6.560754 6.492935 8.440389 34 H 7.422527 7.107378 5.846742 5.927880 7.991737 26 27 28 29 30 26 H 0.000000 27 H 2.487857 0.000000 28 H 4.289531 2.458394 0.000000 29 C 10.621463 9.386819 7.070838 0.000000 30 H 11.211641 9.850143 7.580291 1.098860 0.000000 31 H 11.182534 10.135751 7.855670 1.098921 1.760427 32 H 10.768301 9.429648 7.023929 1.095709 1.774087 33 H 9.140325 8.140776 6.101605 2.206058 2.574140 34 H 8.485911 7.135107 4.709455 2.700361 3.467566 31 32 33 34 31 H 0.000000 32 H 1.774510 0.000000 33 H 2.576831 3.108176 0.000000 34 H 3.474635 2.386349 3.053359 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2440241 0.2926192 0.2843066 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.9027340589 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000540 0.000353 -0.000108 Rot= 1.000000 -0.000044 -0.000010 -0.000052 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941131394 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002728152 0.000455571 0.002756230 2 6 0.004181173 0.000117471 -0.004108836 3 6 -0.001250768 -0.004456468 0.000740322 4 1 -0.000185871 0.003885249 0.000615873 5 6 -0.000011511 0.000012122 0.000006178 6 1 0.000015955 -0.000010032 -0.000002455 7 1 0.000004975 -0.000002175 -0.000010389 8 1 -0.000000881 -0.000005739 -0.000004197 9 14 0.000006131 0.000021720 -0.000001731 10 6 -0.000004377 0.000000517 0.000003477 11 1 -0.000011161 -0.000010288 0.000005963 12 1 0.000003804 -0.000000850 -0.000002412 13 1 0.000010546 -0.000003800 -0.000002567 14 6 0.000002028 -0.000006590 -0.000002653 15 1 -0.000004899 0.000002590 0.000001332 16 1 -0.000005740 0.000005288 0.000004963 17 1 -0.000006026 -0.000002864 0.000009744 18 6 -0.000006566 -0.000007741 0.000014510 19 6 0.000008305 0.000003807 -0.000000292 20 6 -0.000003325 0.000008559 -0.000009534 21 6 -0.000004608 -0.000012200 0.000003341 22 6 0.000007871 0.000005392 0.000001393 23 6 0.000003265 -0.000000095 -0.000008831 24 1 0.000002197 -0.000003746 0.000000120 25 1 0.000000697 -0.000002485 -0.000000587 26 1 0.000002407 0.000002545 -0.000002927 27 1 0.000000382 0.000004129 -0.000000103 28 1 -0.000002445 0.000000982 -0.000000040 29 6 -0.000008491 -0.000002725 -0.000006289 30 1 0.000000301 0.000004466 0.000003802 31 1 -0.000005565 -0.000000933 -0.000000640 32 1 -0.000002318 -0.000000268 0.000000293 33 1 -0.000006563 0.000009802 -0.000010691 34 1 -0.000000770 -0.000011210 0.000007634 ------------------------------------------------------------------- Cartesian Forces: Max 0.004456468 RMS 0.000924138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003078906 RMS 0.000370963 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 22 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.54D-07 DEPred=-6.84D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 1.53D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00091 0.00106 0.00182 0.00238 0.00256 Eigenvalues --- 0.00327 0.01147 0.01285 0.01953 0.02015 Eigenvalues --- 0.02088 0.02135 0.02145 0.02314 0.02385 Eigenvalues --- 0.02479 0.02613 0.02657 0.02948 0.03135 Eigenvalues --- 0.03239 0.03664 0.03809 0.04410 0.05071 Eigenvalues --- 0.05210 0.05314 0.05341 0.05451 0.05642 Eigenvalues --- 0.07102 0.07154 0.08417 0.09193 0.11985 Eigenvalues --- 0.12204 0.12942 0.13422 0.13522 0.14341 Eigenvalues --- 0.14548 0.14893 0.15189 0.15507 0.15914 Eigenvalues --- 0.15952 0.15980 0.16007 0.16008 0.16084 Eigenvalues --- 0.16158 0.16302 0.16516 0.16763 0.17031 Eigenvalues --- 0.17355 0.18000 0.18908 0.19674 0.19811 Eigenvalues --- 0.19906 0.21622 0.21976 0.22013 0.23458 Eigenvalues --- 0.27773 0.32308 0.32897 0.33795 0.33830 Eigenvalues --- 0.33853 0.33966 0.34002 0.34014 0.34075 Eigenvalues --- 0.34108 0.34128 0.34191 0.34447 0.34496 Eigenvalues --- 0.34595 0.34939 0.35118 0.35125 0.35128 Eigenvalues --- 0.35153 0.35363 0.36405 0.41144 0.41382 Eigenvalues --- 0.43505 0.45584 0.45918 0.46363 0.59601 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.77409017D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95740 0.04260 Iteration 1 RMS(Cart)= 0.00054887 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52888 0.00000 0.00000 0.00000 0.00000 2.52888 R2 2.84091 0.00001 0.00000 0.00005 0.00004 2.84096 R3 2.05906 -0.00001 -0.00001 -0.00002 -0.00002 2.05903 R4 2.85848 0.00001 -0.00003 0.00005 0.00002 2.85850 R5 2.06532 -0.00001 0.00000 -0.00003 -0.00002 2.06530 R6 2.08734 0.00000 0.00001 -0.00002 -0.00001 2.08733 R7 2.91315 0.00000 0.00000 0.00004 0.00004 2.91319 R8 3.63057 0.00001 0.00001 0.00003 0.00004 3.63061 R9 2.07330 0.00001 0.00000 0.00003 0.00003 2.07333 R10 2.06939 0.00000 0.00000 0.00000 -0.00001 2.06938 R11 2.07201 0.00000 0.00000 0.00000 0.00000 2.07202 R12 3.57626 0.00000 0.00000 0.00000 0.00000 3.57626 R13 3.58380 0.00000 0.00001 -0.00004 -0.00004 3.58376 R14 3.58179 0.00001 0.00000 0.00001 0.00001 3.58180 R15 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 R16 2.07179 0.00000 0.00000 -0.00001 0.00000 2.07179 R17 2.07113 0.00000 0.00000 -0.00001 -0.00001 2.07112 R18 2.07191 0.00000 0.00000 0.00001 0.00001 2.07192 R19 2.07234 0.00000 0.00000 -0.00001 -0.00001 2.07233 R20 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R21 2.66189 0.00000 0.00000 0.00001 0.00001 2.66190 R22 2.65798 -0.00001 0.00000 -0.00002 -0.00002 2.65796 R23 2.63632 -0.00001 0.00000 -0.00001 -0.00001 2.63631 R24 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R25 2.63917 0.00000 0.00000 0.00001 0.00001 2.63918 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63635 0.00000 0.00000 -0.00001 -0.00001 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63980 0.00000 0.00000 0.00001 0.00001 2.63981 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R32 2.07654 -0.00001 0.00000 -0.00002 -0.00002 2.07653 R33 2.07666 0.00001 0.00000 0.00002 0.00001 2.07667 R34 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A1 2.17455 0.00000 0.00000 -0.00001 -0.00001 2.17455 A2 2.08963 0.00001 0.00001 0.00006 0.00006 2.08969 A3 2.01890 -0.00001 -0.00001 -0.00005 -0.00006 2.01884 A4 2.22304 0.00006 0.00003 0.00007 0.00010 2.22314 A5 2.04124 0.00009 0.00000 -0.00004 -0.00005 2.04120 A6 2.01609 -0.00004 -0.00003 -0.00001 -0.00004 2.01605 A7 1.86802 -0.00001 -0.00002 0.00002 0.00001 1.86803 A8 1.98547 0.00034 0.00001 -0.00009 -0.00007 1.98539 A9 1.94747 -0.00034 0.00002 0.00008 0.00010 1.94757 A10 1.85117 0.00105 0.00001 -0.00006 -0.00006 1.85112 A11 1.85305 -0.00108 -0.00003 0.00006 0.00004 1.85309 A12 1.94897 0.00001 0.00000 -0.00001 -0.00001 1.94896 A13 1.94509 0.00001 0.00000 0.00001 0.00001 1.94510 A14 1.93708 0.00000 0.00000 0.00000 0.00000 1.93709 A15 1.94710 0.00000 0.00000 0.00004 0.00004 1.94713 A16 1.87441 -0.00001 -0.00001 -0.00008 -0.00009 1.87432 A17 1.87327 0.00000 0.00000 0.00000 0.00000 1.87328 A18 1.88358 0.00000 0.00001 0.00003 0.00003 1.88361 A19 1.91854 -0.00001 0.00003 -0.00018 -0.00015 1.91839 A20 1.91767 0.00001 0.00001 0.00007 0.00008 1.91775 A21 1.89606 -0.00001 -0.00001 -0.00009 -0.00010 1.89596 A22 1.91131 0.00000 0.00000 -0.00001 -0.00001 1.91130 A23 1.92475 0.00001 0.00000 0.00008 0.00008 1.92483 A24 1.89532 0.00000 -0.00003 0.00014 0.00010 1.89543 A25 1.94877 0.00002 0.00001 0.00016 0.00017 1.94895 A26 1.92045 -0.00001 0.00000 -0.00010 -0.00010 1.92035 A27 1.95846 -0.00002 0.00000 -0.00010 -0.00010 1.95835 A28 1.87881 0.00000 0.00000 0.00000 0.00000 1.87881 A29 1.88107 0.00000 0.00001 -0.00002 -0.00001 1.88106 A30 1.87284 0.00001 -0.00001 0.00006 0.00005 1.87289 A31 1.92677 0.00000 -0.00002 0.00004 0.00002 1.92679 A32 1.95085 0.00001 -0.00001 0.00010 0.00009 1.95094 A33 1.95284 -0.00001 0.00003 -0.00011 -0.00008 1.95276 A34 1.87397 0.00000 0.00000 -0.00001 -0.00001 1.87396 A35 1.87716 0.00000 -0.00001 -0.00003 -0.00003 1.87713 A36 1.87873 0.00000 0.00001 0.00001 0.00002 1.87875 A37 2.10248 -0.00001 0.00000 -0.00004 -0.00004 2.10244 A38 2.13438 0.00001 0.00000 0.00003 0.00003 2.13442 A39 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 A40 2.12260 0.00000 0.00000 0.00000 0.00000 2.12259 A41 2.09187 0.00000 0.00000 -0.00001 -0.00001 2.09186 A42 2.06871 0.00000 0.00000 0.00002 0.00001 2.06873 A43 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09389 0.00000 0.00000 0.00002 0.00001 2.09390 A45 2.09567 0.00000 0.00000 -0.00002 -0.00001 2.09566 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08762 A47 2.09746 0.00000 0.00000 -0.00002 -0.00002 2.09744 A48 2.09811 0.00000 0.00000 0.00002 0.00001 2.09813 A49 2.09517 0.00000 0.00000 -0.00001 -0.00001 2.09516 A50 2.09561 0.00000 0.00000 0.00002 0.00001 2.09562 A51 2.09241 0.00000 0.00000 -0.00001 -0.00001 2.09240 A52 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A53 2.09100 0.00000 0.00000 0.00000 0.00000 2.09099 A54 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A55 1.94190 0.00000 0.00000 -0.00001 -0.00001 1.94189 A56 1.94637 0.00000 0.00001 0.00001 0.00001 1.94638 A57 1.94747 0.00000 0.00000 -0.00001 0.00000 1.94747 A58 1.85793 0.00000 0.00000 0.00001 0.00001 1.85795 A59 1.88285 0.00000 -0.00001 0.00001 0.00000 1.88286 A60 1.88343 0.00000 0.00000 -0.00001 -0.00001 1.88342 D1 -3.09609 -0.00079 0.00002 -0.00026 -0.00024 -3.09633 D2 -0.03913 0.00078 -0.00001 -0.00009 -0.00010 -0.03922 D3 0.06131 -0.00079 0.00001 -0.00011 -0.00009 0.06122 D4 3.11827 0.00079 -0.00001 0.00007 0.00005 3.11833 D5 2.11926 0.00000 -0.00004 0.00027 0.00023 2.11949 D6 -2.09237 0.00000 -0.00005 0.00029 0.00025 -2.09212 D7 0.01536 0.00000 -0.00004 0.00027 0.00024 0.01560 D8 -1.03757 0.00000 -0.00004 0.00013 0.00009 -1.03748 D9 1.03399 0.00000 -0.00004 0.00015 0.00011 1.03410 D10 -3.14146 0.00000 -0.00003 0.00013 0.00009 -3.14137 D11 1.83260 0.00308 0.00000 0.00000 0.00000 1.83260 D12 -0.20613 0.00160 0.00000 0.00011 0.00011 -0.20601 D13 -2.43040 0.00160 -0.00003 0.00013 0.00010 -2.43030 D14 -1.22541 0.00152 0.00002 -0.00017 -0.00014 -1.22555 D15 3.01905 0.00003 0.00002 -0.00005 -0.00003 3.01902 D16 0.79478 0.00004 -0.00001 -0.00004 -0.00004 0.79474 D17 1.04381 0.00035 0.00012 0.00038 0.00050 1.04431 D18 3.13211 0.00035 0.00011 0.00028 0.00039 3.13250 D19 -1.04982 0.00035 0.00012 0.00034 0.00046 -1.04935 D20 -1.00470 -0.00050 0.00014 0.00043 0.00057 -1.00413 D21 1.08360 -0.00051 0.00012 0.00034 0.00046 1.08407 D22 -3.09832 -0.00051 0.00013 0.00040 0.00054 -3.09779 D23 -3.01588 0.00017 0.00016 0.00040 0.00057 -3.01531 D24 -0.92758 0.00016 0.00015 0.00031 0.00046 -0.92712 D25 1.17368 0.00016 0.00016 0.00037 0.00053 1.17421 D26 1.15568 0.00033 -0.00007 0.00048 0.00041 1.15609 D27 -0.94886 0.00033 -0.00009 0.00057 0.00047 -0.94839 D28 -3.01999 0.00033 -0.00006 0.00042 0.00036 -3.01963 D29 -3.09817 -0.00048 -0.00009 0.00059 0.00049 -3.09768 D30 1.08047 -0.00048 -0.00012 0.00067 0.00055 1.08102 D31 -0.99066 -0.00048 -0.00009 0.00052 0.00044 -0.99022 D32 -1.08815 0.00015 -0.00010 0.00054 0.00044 -1.08771 D33 3.09050 0.00016 -0.00013 0.00063 0.00050 3.09099 D34 1.01936 0.00015 -0.00009 0.00048 0.00039 1.01975 D35 -3.09177 0.00000 -0.00008 0.00013 0.00004 -3.09172 D36 -1.00660 0.00000 -0.00008 0.00016 0.00008 -1.00652 D37 1.07732 -0.00001 -0.00010 0.00010 0.00001 1.07733 D38 -0.98339 0.00000 -0.00005 0.00009 0.00004 -0.98335 D39 1.10177 0.00000 -0.00005 0.00013 0.00008 1.10185 D40 -3.09749 0.00000 -0.00007 0.00007 0.00000 -3.09749 D41 1.10129 0.00000 -0.00009 0.00030 0.00021 1.10150 D42 -3.09673 0.00001 -0.00009 0.00034 0.00025 -3.09648 D43 -1.01281 0.00000 -0.00010 0.00028 0.00018 -1.01264 D44 -3.07927 0.00000 -0.00002 0.00013 0.00012 -3.07916 D45 -0.99464 0.00000 -0.00004 0.00021 0.00017 -0.99447 D46 1.11395 0.00000 -0.00002 0.00022 0.00020 1.11414 D47 1.09501 0.00000 -0.00006 0.00032 0.00026 1.09527 D48 -3.10354 0.00001 -0.00008 0.00040 0.00032 -3.10323 D49 -0.99496 0.00001 -0.00006 0.00040 0.00034 -0.99462 D50 -1.00769 0.00000 -0.00004 0.00014 0.00010 -1.00759 D51 1.07695 0.00000 -0.00006 0.00022 0.00016 1.07710 D52 -3.09765 0.00000 -0.00004 0.00023 0.00018 -3.09747 D53 1.08164 0.00000 -0.00011 -0.00036 -0.00047 1.08117 D54 -2.06060 0.00001 -0.00012 -0.00033 -0.00045 -2.06106 D55 -3.09787 -0.00001 -0.00008 -0.00059 -0.00067 -3.09854 D56 0.04307 0.00000 -0.00009 -0.00056 -0.00065 0.04242 D57 -1.00352 0.00000 -0.00010 -0.00047 -0.00057 -1.00409 D58 2.13742 0.00000 -0.00011 -0.00044 -0.00055 2.13687 D59 3.14158 0.00000 -0.00001 0.00007 0.00006 -3.14154 D60 0.00165 0.00000 -0.00003 0.00001 -0.00002 0.00163 D61 0.00061 0.00000 0.00000 0.00005 0.00005 0.00065 D62 -3.13932 0.00000 -0.00002 -0.00002 -0.00004 -3.13936 D63 -3.14027 0.00000 0.00003 -0.00008 -0.00005 -3.14032 D64 -0.00031 0.00000 0.00002 -0.00002 0.00000 -0.00032 D65 0.00070 0.00000 0.00002 -0.00006 -0.00004 0.00066 D66 3.14065 0.00000 0.00001 0.00000 0.00001 3.14066 D67 -0.00113 0.00000 0.00000 0.00003 0.00003 -0.00110 D68 3.14151 0.00000 -0.00001 -0.00002 -0.00003 3.14149 D69 3.13882 0.00000 0.00002 0.00009 0.00011 3.13893 D70 -0.00172 0.00000 0.00001 0.00004 0.00005 -0.00167 D71 0.00035 0.00000 -0.00002 -0.00010 -0.00012 0.00023 D72 -3.14089 0.00000 0.00000 -0.00001 0.00000 -3.14089 D73 3.14089 0.00000 -0.00001 -0.00005 -0.00006 3.14083 D74 -0.00035 0.00000 0.00001 0.00004 0.00006 -0.00029 D75 0.00093 0.00000 0.00004 0.00009 0.00013 0.00106 D76 -3.14086 0.00000 0.00001 0.00004 0.00005 -3.14081 D77 -3.14102 0.00000 0.00001 0.00000 0.00001 -3.14101 D78 0.00037 0.00000 -0.00001 -0.00005 -0.00006 0.00031 D79 -0.00147 0.00000 -0.00003 -0.00001 -0.00005 -0.00152 D80 -3.14145 0.00000 -0.00003 -0.00007 -0.00010 -3.14155 D81 3.14032 0.00000 -0.00001 0.00004 0.00003 3.14035 D82 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00032 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001863 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-2.940994D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394079 -0.547997 0.391821 2 6 0 0.321854 0.440186 0.941172 3 6 0 1.378862 0.320098 2.016544 4 1 0 2.358781 0.444995 1.522347 5 6 0 1.417719 -1.062420 2.697455 6 1 0 1.622938 -1.860647 1.973243 7 1 0 2.202928 -1.102258 3.459711 8 1 0 0.463662 -1.299380 3.183109 9 14 0 1.243229 1.740761 3.302807 10 6 0 -0.374795 1.581194 4.271308 11 1 0 -0.505550 2.407467 4.979931 12 1 0 -1.227666 1.595895 3.582567 13 1 0 -0.428385 0.643837 4.836711 14 6 0 1.289327 3.417815 2.418573 15 1 0 1.276480 4.235398 3.148995 16 1 0 2.196344 3.533844 1.813218 17 1 0 0.427378 3.553725 1.755062 18 6 0 2.726022 1.636421 4.478823 19 6 0 4.038285 1.782697 3.988145 20 6 0 5.146895 1.710154 4.831920 21 6 0 4.969196 1.488918 6.199382 22 6 0 3.680116 1.341512 6.712047 23 6 0 2.575869 1.414066 5.859530 24 1 0 1.581047 1.296059 6.283070 25 1 0 3.533112 1.169728 7.775595 26 1 0 5.830501 1.432406 6.860208 27 1 0 6.148190 1.826815 4.424466 28 1 0 4.203523 1.958508 2.926227 29 6 0 -1.393295 -0.363935 -0.716244 30 1 0 -1.129419 -0.968280 -1.595225 31 1 0 -2.398962 -0.683470 -0.409363 32 1 0 -1.454605 0.682932 -1.033872 33 1 0 -0.279290 -1.567271 0.759405 34 1 0 0.187661 1.440856 0.522722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338227 0.000000 3 C 2.556684 1.512651 0.000000 4 H 3.137254 2.118221 1.104569 0.000000 5 C 2.977111 2.557983 1.541592 2.130441 0.000000 6 H 2.879636 2.837573 2.194788 2.461860 1.097161 7 H 4.057536 3.501516 2.187444 2.484283 1.095068 8 H 3.015225 2.841211 2.195717 3.064711 1.096465 9 Si 4.048831 2.849167 1.921237 2.468502 2.873103 10 C 4.425409 3.588458 3.122441 4.039824 3.560733 11 H 5.458750 4.567973 4.085313 4.900059 4.576984 12 H 3.933446 3.273171 3.297586 4.293214 3.853327 13 H 4.602031 3.972350 3.365158 4.335071 3.300883 14 C 4.761223 3.461935 3.124979 3.283993 4.490742 15 H 5.768331 4.493265 4.077070 4.264330 5.318901 16 H 5.039056 3.720873 3.322316 3.106763 4.744868 17 H 4.399698 3.219888 3.380834 3.667244 4.814320 18 C 5.586618 4.441394 3.100059 3.208600 3.488363 19 C 6.165348 4.989813 3.619245 3.269608 4.077736 20 C 7.450913 6.327066 4.904760 4.508600 5.113693 21 C 8.163425 7.095520 5.634960 5.456986 5.602304 22 C 7.753358 6.737456 5.327927 5.429793 5.197526 23 C 6.524272 5.497206 4.171107 4.449425 4.180073 24 H 6.481395 5.554635 4.381395 4.898333 4.294850 25 H 8.537771 7.586419 6.207201 6.403703 5.936740 26 H 9.192792 8.146452 6.671986 6.443646 6.559368 27 H 8.043833 6.928367 5.551106 4.969038 5.805825 28 H 5.817536 4.616611 3.389782 2.768515 4.115707 29 C 1.503370 2.517017 3.952326 4.443392 4.476944 30 H 2.160027 3.243960 4.582168 4.887141 4.992382 31 H 2.163286 3.238732 4.600448 5.257476 4.935887 32 H 2.161598 2.667496 4.179142 4.597041 5.021883 33 H 1.089593 2.103402 2.809276 3.404515 2.625025 34 H 2.076317 1.092909 2.215076 2.589354 3.536793 6 7 8 9 10 6 H 0.000000 7 H 1.766671 0.000000 8 H 1.767121 1.772121 0.000000 9 Si 3.857727 3.004729 3.140782 0.000000 10 C 4.595466 3.808446 3.191378 1.892475 0.000000 11 H 5.638034 4.686693 4.231862 2.513060 1.096345 12 H 4.760625 4.366246 3.376799 2.490899 1.096344 13 H 4.322015 3.445110 2.703005 2.520000 1.095988 14 C 5.307709 4.727547 4.849553 1.896445 3.094367 15 H 6.218053 5.426363 5.594247 2.499595 3.321309 16 H 5.427239 4.919799 5.314023 2.518422 4.057809 17 H 5.549089 5.266553 5.058978 2.519517 3.296340 18 C 4.441195 2.968599 3.926331 1.895409 3.108244 19 C 4.813281 3.459876 4.788028 2.878156 4.426744 20 C 5.774159 4.296459 5.805906 4.192580 5.551575 21 C 6.346438 4.676776 6.096914 4.726140 5.681921 22 C 6.077998 4.328023 5.456491 4.209600 4.738877 23 C 5.170594 3.497156 4.357458 2.901636 3.355116 24 H 5.342392 3.756330 4.194593 3.032136 2.820250 25 H 6.819034 5.055509 6.050533 5.057220 5.265081 26 H 7.240870 5.580967 7.055968 5.813196 6.725343 27 H 6.331175 5.007526 6.605144 5.032312 6.529405 28 H 4.706755 3.695305 4.966527 2.992084 4.786712 29 C 4.309426 5.560265 4.419083 5.247264 5.449454 30 H 4.594100 6.055978 5.047772 6.079398 6.440923 31 H 4.820605 6.026816 4.634632 5.737827 5.579842 32 H 4.998381 6.062734 5.039071 5.215755 5.487969 33 H 2.275510 3.697202 2.549134 4.441851 4.717565 34 H 3.881231 4.376601 3.829194 2.988819 3.793145 11 12 13 14 15 11 H 0.000000 12 H 1.769952 0.000000 13 H 1.771118 1.765827 0.000000 14 C 3.286783 3.318061 4.061143 0.000000 15 H 3.141542 3.664110 4.319057 1.096414 0.000000 16 H 4.312427 4.313941 4.937900 1.096631 1.767097 17 H 3.547399 3.148339 4.323926 1.096209 1.768813 18 C 3.359862 4.054204 3.326197 3.079299 3.259493 19 C 4.692591 5.284849 4.687025 3.562855 3.787807 20 C 5.697217 6.496843 5.676337 4.860163 4.918252 21 C 5.683629 6.727576 5.630712 5.617526 5.521247 22 C 4.653631 5.826206 4.569837 5.334868 5.181445 23 C 3.354949 4.436722 3.265724 4.184541 4.122539 24 H 2.699497 3.907875 2.560306 4.418290 4.307540 25 H 5.065425 6.358311 4.960550 6.227853 5.991340 26 H 6.680698 7.783790 6.624955 6.655241 6.509145 27 H 6.702086 7.427340 6.694828 5.492125 5.582263 28 H 5.156998 5.482708 5.180046 3.298458 3.715028 29 C 6.396497 4.727382 5.725554 5.596889 6.574316 30 H 7.417382 5.778769 6.667846 6.418624 7.441387 31 H 6.494874 4.743727 5.759011 6.198486 7.096904 32 H 6.327761 4.711318 5.959732 5.189232 6.129863 33 H 5.801947 4.344570 4.640653 5.483109 6.465410 34 H 4.613197 3.374883 4.430040 2.952336 3.986515 16 17 18 19 20 16 H 0.000000 17 H 1.770034 0.000000 18 C 3.314547 4.047060 0.000000 19 C 3.345081 4.600201 1.408615 0.000000 20 C 4.598278 5.927871 2.447599 1.395076 0.000000 21 C 5.577532 6.681581 2.830885 2.417121 1.396594 22 C 5.568341 6.328182 2.446335 2.782548 2.412927 23 C 4.583682 5.103020 1.406534 2.403462 2.784569 24 H 5.036452 5.189495 2.163821 3.397280 3.872025 25 H 6.551789 7.181633 3.426063 3.869847 3.400233 26 H 6.564697 7.730217 3.917960 3.403453 2.158336 27 H 5.034844 6.544894 3.427892 2.155000 1.087299 28 H 2.783745 4.263287 2.167327 1.088982 2.140863 29 C 5.871658 4.976973 6.925238 7.499424 8.823721 30 H 6.553419 5.839227 7.651337 8.089935 9.374130 31 H 6.621362 5.534144 7.452632 8.176686 9.494232 32 H 5.437191 4.422835 6.984024 7.523428 8.890585 33 H 5.767206 5.264534 5.755834 6.347323 7.534612 34 H 3.175025 2.457710 4.704494 5.191658 6.575387 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418495 1.396928 0.000000 24 H 3.394665 2.142936 1.087650 0.000000 25 H 2.156077 1.087315 2.155765 2.460518 0.000000 26 H 1.087074 2.157399 3.405044 4.290634 2.486952 27 H 2.157435 3.399990 3.871853 4.959325 4.301216 28 H 3.394159 3.871314 3.398520 4.310987 4.958629 29 C 9.578113 9.155739 7.883930 7.784131 9.936445 30 H 10.197394 9.873071 8.658990 8.633736 10.682816 31 H 10.133338 9.579677 8.273308 8.034156 10.277032 32 H 9.707462 9.316563 8.018621 7.945361 10.135138 33 H 8.153543 7.718282 6.561371 6.493874 8.441120 34 H 7.422255 7.107380 5.846860 5.928246 7.991854 26 27 28 29 30 26 H 0.000000 27 H 2.487834 0.000000 28 H 4.289527 2.458413 0.000000 29 C 10.621332 9.386175 7.070057 0.000000 30 H 11.211518 9.849510 7.579571 1.098850 0.000000 31 H 11.182471 10.135149 7.854872 1.098929 1.760433 32 H 10.768054 9.428914 7.023097 1.095709 1.774081 33 H 9.140428 8.140332 6.100972 2.206029 2.574061 34 H 8.485602 7.134458 4.708710 2.700320 3.467612 31 32 33 34 31 H 0.000000 32 H 1.774507 0.000000 33 H 2.576845 3.108154 0.000000 34 H 3.474501 2.386309 3.053341 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2439638 0.2926249 0.2843033 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.8998328230 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000007 0.000045 0.000030 Rot= 1.000000 -0.000002 -0.000004 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941131429 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002742726 0.000458484 0.002752997 2 6 0.004180040 0.000127795 -0.004098281 3 6 -0.001258191 -0.004477416 0.000728675 4 1 -0.000183062 0.003890394 0.000614716 5 6 -0.000002156 0.000005340 0.000000898 6 1 0.000006291 -0.000000503 -0.000001844 7 1 0.000005882 -0.000001533 -0.000003918 8 1 0.000002867 -0.000000594 -0.000003280 9 14 0.000001921 0.000006768 -0.000001511 10 6 0.000001380 0.000003294 0.000007123 11 1 -0.000007022 -0.000007974 0.000003533 12 1 -0.000000264 -0.000003523 -0.000000662 13 1 0.000005041 -0.000006142 -0.000001570 14 6 -0.000000256 0.000000610 -0.000002322 15 1 -0.000004102 -0.000000472 0.000002430 16 1 -0.000003384 0.000002832 0.000003585 17 1 -0.000005203 -0.000002339 0.000006713 18 6 -0.000004646 -0.000002820 0.000006944 19 6 0.000003192 0.000000550 -0.000001282 20 6 -0.000000695 0.000002436 -0.000005010 21 6 -0.000001707 0.000002291 0.000001815 22 6 0.000004438 -0.000002222 -0.000000770 23 6 0.000001339 -0.000001820 -0.000004011 24 1 0.000001234 -0.000002488 0.000000122 25 1 0.000001716 -0.000002317 -0.000001054 26 1 0.000001603 0.000000721 -0.000001922 27 1 -0.000000416 0.000003882 -0.000001017 28 1 -0.000001362 0.000004184 -0.000000286 29 6 0.000000124 0.000001310 0.000000595 30 1 0.000000180 0.000001558 -0.000001319 31 1 0.000000481 -0.000001300 0.000000260 32 1 -0.000002147 0.000000112 0.000000245 33 1 0.000000668 0.000003063 -0.000003300 34 1 -0.000001058 -0.000002162 0.000002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004477416 RMS 0.000925168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003078541 RMS 0.000370888 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 22 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.50D-08 DEPred=-2.94D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.69D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00090 0.00107 0.00180 0.00237 0.00256 Eigenvalues --- 0.00330 0.01147 0.01269 0.01960 0.02016 Eigenvalues --- 0.02088 0.02135 0.02146 0.02348 0.02396 Eigenvalues --- 0.02489 0.02614 0.02671 0.02930 0.03149 Eigenvalues --- 0.03234 0.03595 0.03818 0.04277 0.04600 Eigenvalues --- 0.05200 0.05321 0.05341 0.05454 0.05496 Eigenvalues --- 0.07101 0.07159 0.08424 0.09120 0.12037 Eigenvalues --- 0.12209 0.12609 0.13324 0.13471 0.14205 Eigenvalues --- 0.14372 0.14554 0.15257 0.15290 0.15899 Eigenvalues --- 0.15940 0.15990 0.16007 0.16016 0.16089 Eigenvalues --- 0.16177 0.16298 0.16519 0.16759 0.17039 Eigenvalues --- 0.17223 0.18151 0.18999 0.19708 0.19811 Eigenvalues --- 0.19880 0.21591 0.21974 0.22013 0.23462 Eigenvalues --- 0.27794 0.32308 0.33122 0.33813 0.33840 Eigenvalues --- 0.33908 0.33966 0.34004 0.34013 0.34078 Eigenvalues --- 0.34101 0.34122 0.34233 0.34445 0.34516 Eigenvalues --- 0.34608 0.34941 0.35121 0.35125 0.35128 Eigenvalues --- 0.35152 0.35320 0.36302 0.41112 0.41377 Eigenvalues --- 0.43422 0.45584 0.45908 0.46358 0.59634 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.67088191D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27847 -0.26782 -0.01066 Iteration 1 RMS(Cart)= 0.00020436 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52888 0.00000 0.00000 -0.00001 -0.00001 2.52888 R2 2.84096 0.00000 0.00001 0.00000 0.00001 2.84097 R3 2.05903 0.00000 0.00000 0.00000 -0.00001 2.05902 R4 2.85850 0.00000 0.00001 -0.00001 0.00000 2.85850 R5 2.06530 0.00000 -0.00001 0.00000 -0.00001 2.06529 R6 2.08733 0.00000 0.00000 0.00001 0.00001 2.08734 R7 2.91319 0.00000 0.00001 -0.00002 -0.00001 2.91318 R8 3.63061 0.00000 0.00001 0.00001 0.00002 3.63063 R9 2.07333 0.00000 0.00001 0.00000 0.00001 2.07334 R10 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 R11 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R12 3.57626 0.00000 0.00000 0.00001 0.00001 3.57627 R13 3.58376 0.00000 -0.00001 0.00000 -0.00002 3.58375 R14 3.58180 0.00000 0.00000 0.00000 0.00000 3.58180 R15 2.07179 0.00000 0.00000 0.00000 0.00000 2.07179 R16 2.07179 0.00000 0.00000 0.00001 0.00000 2.07179 R17 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R18 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R19 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R20 2.07154 0.00000 0.00000 0.00000 0.00000 2.07153 R21 2.66190 0.00000 0.00000 0.00001 0.00001 2.66191 R22 2.65796 0.00000 -0.00001 -0.00001 -0.00001 2.65795 R23 2.63631 0.00000 0.00000 0.00000 -0.00001 2.63630 R24 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R25 2.63918 0.00000 0.00000 0.00000 0.00001 2.63919 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63634 0.00000 0.00000 0.00000 -0.00001 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63981 0.00000 0.00000 0.00000 0.00000 2.63982 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R32 2.07653 0.00000 -0.00001 0.00001 0.00000 2.07652 R33 2.07667 0.00000 0.00000 0.00000 0.00000 2.07668 R34 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A1 2.17455 0.00000 0.00000 0.00001 0.00000 2.17455 A2 2.08969 0.00000 0.00002 -0.00001 0.00001 2.08970 A3 2.01884 0.00000 -0.00001 0.00000 -0.00001 2.01883 A4 2.22314 0.00003 0.00002 -0.00002 -0.00001 2.22313 A5 2.04120 0.00010 -0.00001 0.00002 0.00001 2.04120 A6 2.01605 -0.00003 0.00000 0.00000 0.00000 2.01605 A7 1.86803 -0.00001 0.00001 -0.00001 -0.00001 1.86802 A8 1.98539 0.00034 -0.00002 0.00004 0.00002 1.98541 A9 1.94757 -0.00035 0.00002 0.00002 0.00004 1.94761 A10 1.85112 0.00105 -0.00002 0.00001 -0.00001 1.85111 A11 1.85309 -0.00108 0.00002 -0.00004 -0.00003 1.85306 A12 1.94896 0.00001 0.00000 -0.00002 -0.00002 1.94894 A13 1.94510 0.00000 0.00000 0.00001 0.00001 1.94511 A14 1.93709 0.00000 0.00000 0.00001 0.00001 1.93710 A15 1.94713 0.00000 0.00001 -0.00001 0.00001 1.94714 A16 1.87432 0.00000 -0.00002 -0.00003 -0.00006 1.87426 A17 1.87328 0.00000 0.00000 0.00000 0.00000 1.87328 A18 1.88361 0.00000 0.00001 0.00002 0.00003 1.88364 A19 1.91839 0.00000 -0.00005 -0.00002 -0.00007 1.91832 A20 1.91775 0.00000 0.00002 0.00001 0.00003 1.91777 A21 1.89596 0.00000 -0.00003 -0.00005 -0.00007 1.89588 A22 1.91130 0.00000 0.00000 0.00003 0.00003 1.91132 A23 1.92483 0.00000 0.00002 -0.00001 0.00002 1.92485 A24 1.89543 0.00000 0.00004 0.00004 0.00008 1.89550 A25 1.94895 0.00001 0.00005 0.00010 0.00014 1.94909 A26 1.92035 0.00000 -0.00003 -0.00002 -0.00005 1.92030 A27 1.95835 -0.00001 -0.00003 -0.00007 -0.00010 1.95826 A28 1.87881 0.00000 0.00000 0.00000 0.00000 1.87880 A29 1.88106 0.00000 0.00000 0.00000 0.00000 1.88105 A30 1.87289 0.00000 0.00002 -0.00001 0.00001 1.87290 A31 1.92679 0.00000 0.00001 0.00000 0.00001 1.92680 A32 1.95094 0.00000 0.00003 0.00002 0.00005 1.95098 A33 1.95276 -0.00001 -0.00003 -0.00004 -0.00007 1.95269 A34 1.87396 0.00000 0.00000 0.00001 0.00000 1.87396 A35 1.87713 0.00000 -0.00001 0.00000 -0.00001 1.87712 A36 1.87875 0.00000 0.00000 0.00002 0.00002 1.87877 A37 2.10244 0.00000 -0.00001 -0.00001 -0.00002 2.10242 A38 2.13442 0.00000 0.00001 0.00001 0.00002 2.13443 A39 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 A40 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A41 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A42 2.06873 0.00000 0.00000 0.00000 0.00001 2.06873 A43 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A44 2.09390 0.00000 0.00000 0.00000 0.00001 2.09391 A45 2.09566 0.00000 0.00000 0.00000 -0.00001 2.09565 A46 2.08762 0.00000 0.00000 0.00000 0.00000 2.08762 A47 2.09744 0.00000 -0.00001 0.00000 -0.00001 2.09744 A48 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09562 0.00000 0.00000 0.00000 0.00001 2.09563 A51 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A52 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A53 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A54 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A55 1.94189 0.00000 0.00000 0.00000 0.00000 1.94189 A56 1.94638 0.00000 0.00000 0.00000 0.00000 1.94638 A57 1.94747 0.00000 0.00000 0.00001 0.00001 1.94748 A58 1.85795 0.00000 0.00000 0.00000 0.00000 1.85795 A59 1.88286 0.00000 0.00000 -0.00001 -0.00001 1.88285 A60 1.88342 0.00000 0.00000 0.00000 0.00000 1.88341 D1 -3.09633 -0.00079 -0.00007 0.00008 0.00001 -3.09632 D2 -0.03922 0.00079 -0.00002 0.00003 0.00001 -0.03922 D3 0.06122 -0.00079 -0.00003 0.00004 0.00001 0.06123 D4 3.11833 0.00079 0.00002 -0.00001 0.00001 3.11833 D5 2.11949 0.00000 0.00008 -0.00006 0.00001 2.11950 D6 -2.09212 0.00000 0.00008 -0.00007 0.00001 -2.09211 D7 0.01560 0.00000 0.00007 -0.00006 0.00001 0.01561 D8 -1.03748 0.00000 0.00004 -0.00002 0.00001 -1.03747 D9 1.03410 0.00000 0.00004 -0.00003 0.00001 1.03411 D10 -3.14137 0.00000 0.00003 -0.00002 0.00001 -3.14136 D11 1.83260 0.00308 0.00000 0.00000 0.00000 1.83260 D12 -0.20601 0.00159 0.00003 -0.00002 0.00001 -0.20601 D13 -2.43030 0.00160 0.00004 -0.00005 -0.00001 -2.43031 D14 -1.22555 0.00152 -0.00005 0.00005 0.00001 -1.22554 D15 3.01902 0.00003 -0.00001 0.00003 0.00002 3.01904 D16 0.79474 0.00004 -0.00001 0.00000 -0.00001 0.79473 D17 1.04431 0.00035 0.00011 -0.00005 0.00006 1.04437 D18 3.13250 0.00035 0.00008 -0.00008 0.00000 3.13251 D19 -1.04935 0.00035 0.00010 -0.00005 0.00005 -1.04930 D20 -1.00413 -0.00051 0.00013 -0.00006 0.00007 -1.00406 D21 1.08407 -0.00051 0.00010 -0.00009 0.00001 1.08408 D22 -3.09779 -0.00051 0.00012 -0.00006 0.00006 -3.09773 D23 -3.01531 0.00016 0.00012 0.00000 0.00012 -3.01519 D24 -0.92712 0.00016 0.00009 -0.00003 0.00006 -0.92706 D25 1.17421 0.00016 0.00011 -0.00001 0.00010 1.17431 D26 1.15609 0.00033 0.00013 0.00005 0.00018 1.15628 D27 -0.94839 0.00033 0.00016 0.00003 0.00018 -0.94821 D28 -3.01963 0.00033 0.00011 0.00000 0.00012 -3.01952 D29 -3.09768 -0.00048 0.00016 0.00002 0.00018 -3.09750 D30 1.08102 -0.00048 0.00018 -0.00001 0.00018 1.08120 D31 -0.99022 -0.00049 0.00014 -0.00003 0.00011 -0.99011 D32 -1.08771 0.00015 0.00015 0.00000 0.00014 -1.08756 D33 3.09099 0.00015 0.00017 -0.00003 0.00014 3.09114 D34 1.01975 0.00015 0.00013 -0.00005 0.00008 1.01983 D35 -3.09172 0.00000 0.00003 -0.00014 -0.00011 -3.09183 D36 -1.00652 0.00000 0.00004 -0.00010 -0.00006 -1.00658 D37 1.07733 0.00000 0.00003 -0.00017 -0.00014 1.07718 D38 -0.98335 0.00000 0.00002 -0.00013 -0.00011 -0.98346 D39 1.10185 0.00000 0.00003 -0.00009 -0.00005 1.10180 D40 -3.09749 0.00000 0.00002 -0.00016 -0.00014 -3.09763 D41 1.10150 0.00000 0.00008 -0.00006 0.00002 1.10152 D42 -3.09648 0.00000 0.00009 -0.00002 0.00007 -3.09641 D43 -1.01264 0.00000 0.00007 -0.00009 -0.00002 -1.01265 D44 -3.07916 0.00000 0.00004 0.00013 0.00017 -3.07899 D45 -0.99447 0.00000 0.00006 0.00015 0.00021 -0.99426 D46 1.11414 0.00000 0.00006 0.00016 0.00022 1.11437 D47 1.09527 0.00000 0.00009 0.00014 0.00023 1.09549 D48 -3.10323 0.00000 0.00011 0.00016 0.00027 -3.10296 D49 -0.99462 0.00000 0.00011 0.00017 0.00028 -0.99434 D50 -1.00759 0.00000 0.00004 0.00010 0.00014 -1.00745 D51 1.07710 0.00000 0.00006 0.00012 0.00018 1.07729 D52 -3.09747 0.00000 0.00006 0.00013 0.00020 -3.09727 D53 1.08117 0.00000 -0.00010 0.00005 -0.00005 1.08112 D54 -2.06106 0.00000 -0.00010 0.00011 0.00002 -2.06104 D55 -3.09854 0.00000 -0.00017 -0.00001 -0.00018 -3.09872 D56 0.04242 0.00000 -0.00016 0.00005 -0.00011 0.04231 D57 -1.00409 0.00000 -0.00013 0.00005 -0.00008 -1.00417 D58 2.13687 0.00000 -0.00013 0.00011 -0.00002 2.13685 D59 -3.14154 0.00000 0.00002 0.00005 0.00007 -3.14148 D60 0.00163 0.00000 0.00000 0.00006 0.00006 0.00170 D61 0.00065 0.00000 0.00001 -0.00001 0.00000 0.00065 D62 -3.13936 0.00000 -0.00001 0.00000 0.00000 -3.13936 D63 -3.14032 0.00000 -0.00002 -0.00005 -0.00007 -3.14039 D64 -0.00032 0.00000 -0.00001 -0.00006 -0.00006 -0.00038 D65 0.00066 0.00000 -0.00001 0.00001 0.00000 0.00066 D66 3.14066 0.00000 0.00000 0.00000 0.00000 3.14067 D67 -0.00110 0.00000 0.00001 0.00000 0.00000 -0.00110 D68 3.14149 0.00000 -0.00001 0.00000 -0.00001 3.14148 D69 3.13893 0.00000 0.00003 -0.00002 0.00001 3.13894 D70 -0.00167 0.00000 0.00001 -0.00002 0.00000 -0.00167 D71 0.00023 0.00000 -0.00003 0.00002 -0.00001 0.00022 D72 -3.14089 0.00000 0.00000 -0.00002 -0.00002 -3.14091 D73 3.14083 0.00000 -0.00001 0.00002 0.00000 3.14083 D74 -0.00029 0.00000 0.00001 -0.00002 -0.00001 -0.00030 D75 0.00106 0.00000 0.00003 -0.00002 0.00000 0.00106 D76 -3.14081 0.00000 0.00001 -0.00002 0.00000 -3.14081 D77 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14099 D78 0.00031 0.00000 -0.00002 0.00002 0.00001 0.00032 D79 -0.00152 0.00000 0.00000 0.00001 0.00000 -0.00152 D80 -3.14155 0.00000 -0.00002 0.00002 -0.00001 -3.14155 D81 3.14035 0.00000 0.00001 0.00000 0.00001 3.14036 D82 0.00032 0.00000 -0.00001 0.00001 0.00000 0.00033 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-6.363188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3382 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5127 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0929 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1046 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5416 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9212 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0972 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8925 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8964 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8954 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.5925 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.7306 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6711 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.3765 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.952 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.5109 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.03 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.7545 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 111.5876 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.0611 -DE/DX = 0.0011 ! ! A11 A(4,3,9) 106.1742 -DE/DX = -0.0011 ! ! A12 A(5,3,9) 111.6673 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.4462 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9869 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.5626 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.3904 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.3308 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.923 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9156 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.8789 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6302 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5093 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2848 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.5999 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6663 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0279 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2055 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6477 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7765 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3086 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.3968 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7804 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.8848 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.37 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5517 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6442 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4609 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2931 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.246 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6156 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.855 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5293 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.956 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9717 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0722 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6116 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1746 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2138 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0438 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0704 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8858 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5268 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8052 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.668 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.262 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5196 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5816 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4525 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8797 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9119 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.4066 -DE/DX = -0.0008 ! ! D2 D(29,1,2,34) -2.2474 -DE/DX = 0.0008 ! ! D3 D(33,1,2,3) 3.5077 -DE/DX = -0.0008 ! ! D4 D(33,1,2,34) 178.6669 -DE/DX = 0.0008 ! ! D5 D(2,1,29,30) 121.4377 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.8697 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.8936 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4432 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2494 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.9873 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 105.0001 -DE/DX = 0.0031 ! ! D12 D(1,2,3,5) -11.8038 -DE/DX = 0.0016 ! ! D13 D(1,2,3,9) -139.246 -DE/DX = 0.0016 ! ! D14 D(34,2,3,4) -70.2189 -DE/DX = 0.0015 ! ! D15 D(34,2,3,5) 172.9772 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 45.535 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.8346 -DE/DX = 0.0004 ! ! D18 D(2,3,5,7) 179.4792 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -60.1235 -DE/DX = 0.0004 ! ! D20 D(4,3,5,6) -57.5322 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 62.1125 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -177.4902 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -172.7645 -DE/DX = 0.0002 ! ! D24 D(9,3,5,7) -53.1199 -DE/DX = 0.0002 ! ! D25 D(9,3,5,8) 67.2775 -DE/DX = 0.0002 ! ! D26 D(2,3,9,10) 66.2392 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -54.3387 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -173.0123 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) -177.4841 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 61.938 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -56.7356 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -62.3212 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 177.1009 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 58.4274 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) -177.1427 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -57.6692 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.7263 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.3419 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.1316 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.4729 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.1113 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.4153 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.0198 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.4228 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.9787 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.8358 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.7542 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.8018 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.9873 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.7305 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.7135 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.472 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.9463 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.0899 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.5333 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.4305 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.5301 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.4337 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9971 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.0935 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0374 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.872 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9271 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0181 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0378 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9468 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.063 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9938 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8476 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0956 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0129 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.96 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.956 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0168 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0607 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9552 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9664 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0177 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0872 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9973 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9287 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00930713 RMS(Int)= 0.00513160 Iteration 2 RMS(Cart)= 0.00012124 RMS(Int)= 0.00513142 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00513142 Iteration 1 RMS(Cart)= 0.00571873 RMS(Int)= 0.00312326 Iteration 2 RMS(Cart)= 0.00350101 RMS(Int)= 0.00347545 Iteration 3 RMS(Cart)= 0.00213866 RMS(Int)= 0.00397093 Iteration 4 RMS(Cart)= 0.00130473 RMS(Int)= 0.00434250 Iteration 5 RMS(Cart)= 0.00079535 RMS(Int)= 0.00458805 Iteration 6 RMS(Cart)= 0.00048460 RMS(Int)= 0.00474353 Iteration 7 RMS(Cart)= 0.00029518 RMS(Int)= 0.00484018 Iteration 8 RMS(Cart)= 0.00017977 RMS(Int)= 0.00489971 Iteration 9 RMS(Cart)= 0.00010947 RMS(Int)= 0.00493620 Iteration 10 RMS(Cart)= 0.00006666 RMS(Int)= 0.00495851 Iteration 11 RMS(Cart)= 0.00004059 RMS(Int)= 0.00497212 Iteration 12 RMS(Cart)= 0.00002471 RMS(Int)= 0.00498042 Iteration 13 RMS(Cart)= 0.00001505 RMS(Int)= 0.00498548 Iteration 14 RMS(Cart)= 0.00000916 RMS(Int)= 0.00498856 Iteration 15 RMS(Cart)= 0.00000558 RMS(Int)= 0.00499044 Iteration 16 RMS(Cart)= 0.00000340 RMS(Int)= 0.00499158 Iteration 17 RMS(Cart)= 0.00000207 RMS(Int)= 0.00499227 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00499270 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00499296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404484 -0.536527 0.403422 2 6 0 0.348583 0.436993 0.928958 3 6 0 1.398182 0.304823 2.010165 4 1 0 2.379262 0.469493 1.529954 5 6 0 1.434872 -1.076804 2.692992 6 1 0 1.652527 -1.874856 1.972209 7 1 0 2.210889 -1.112365 3.464826 8 1 0 0.476001 -1.317540 3.167186 9 14 0 1.248700 1.727503 3.292681 10 6 0 -0.373134 1.561181 4.253660 11 1 0 -0.511902 2.388106 4.959996 12 1 0 -1.222682 1.569849 3.560716 13 1 0 -0.424347 0.624649 4.820650 14 6 0 1.290036 3.402896 2.405086 15 1 0 1.269438 4.221953 3.133680 16 1 0 2.199210 3.522489 1.803674 17 1 0 0.430433 3.532772 1.737334 18 6 0 2.726331 1.633499 4.476050 19 6 0 4.040158 1.785639 3.991354 20 6 0 5.145067 1.720675 4.840583 21 6 0 4.961961 1.501354 6.207646 22 6 0 3.671223 1.348254 6.714436 23 6 0 2.570715 1.413237 5.856481 24 1 0 1.574498 1.290889 6.275493 25 1 0 3.520009 1.177909 7.777626 26 1 0 5.820372 1.450725 6.872704 27 1 0 6.147688 1.841734 4.437695 28 1 0 4.209565 1.960101 2.929871 29 6 0 -1.413270 -0.337467 -0.693346 30 1 0 -1.180110 -0.961542 -1.567279 31 1 0 -2.423729 -0.622176 -0.368232 32 1 0 -1.447505 0.706377 -1.024826 33 1 0 -0.315273 -1.553733 0.783698 34 1 0 0.224591 1.440540 0.514268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338297 0.000000 3 C 2.557165 1.512658 0.000000 4 H 3.167080 2.117997 1.104644 0.000000 5 C 2.986178 2.565818 1.541588 2.153037 0.000000 6 H 2.912647 2.851893 2.194797 2.493934 1.097173 7 H 4.067427 3.507039 2.187454 2.504867 1.095078 8 H 3.003935 2.846803 2.195718 3.081627 1.096470 9 Si 4.025751 2.839510 1.921253 2.442942 2.873747 10 C 4.384712 3.583060 3.122381 4.023188 3.558586 11 H 5.415476 4.560323 4.085339 4.879047 4.575460 12 H 3.882625 3.267781 3.297489 4.278877 3.849716 13 H 4.567344 3.972141 3.364926 4.325851 3.298267 14 C 4.732558 3.444106 3.125015 3.249173 4.491278 15 H 5.735804 4.476013 4.077103 4.229019 5.319624 16 H 5.021508 3.702733 3.322298 3.070525 4.746430 17 H 4.362981 3.200627 3.380921 3.636567 4.813561 18 C 5.576496 4.434769 3.099993 3.186668 3.491834 19 C 6.166081 4.982454 3.619111 3.247969 4.082504 20 C 7.455258 6.320990 4.904595 4.491703 5.118943 21 C 8.163375 7.090886 5.634808 5.442047 5.607142 22 C 7.745494 6.733653 5.327817 5.414816 5.201363 23 C 6.510702 5.492851 4.171039 4.432398 4.183074 24 H 6.460421 5.551346 4.381374 4.882876 4.296484 25 H 8.527591 7.583611 6.207096 6.390349 5.940120 26 H 9.195086 8.142251 6.671818 6.430322 6.564374 27 H 8.053722 6.922005 5.550929 4.953689 5.811410 28 H 5.822846 4.607678 3.389644 2.744392 4.120416 29 C 1.503388 2.517098 3.952943 4.469625 4.486180 30 H 2.160068 3.244071 4.587959 4.930501 5.000132 31 H 2.163363 3.238866 4.595987 5.278596 4.946371 32 H 2.161619 2.667540 4.179755 4.607295 5.030905 33 H 1.089622 2.103519 2.809693 3.451212 2.633604 34 H 2.077695 1.092908 2.214695 2.572384 3.542406 6 7 8 9 10 6 H 0.000000 7 H 1.766654 0.000000 8 H 1.767140 1.772152 0.000000 9 Si 3.857941 3.003380 3.144058 0.000000 10 C 4.595070 3.800957 3.191942 1.892482 0.000000 11 H 5.637772 4.680002 4.233431 2.513176 1.096345 12 H 4.759851 4.358082 3.373042 2.490870 1.096349 13 H 4.321406 3.435105 2.704935 2.519933 1.095989 14 C 5.307867 4.728488 4.850357 1.896438 3.094394 15 H 6.218267 5.426871 5.596128 2.499598 3.321461 16 H 5.427578 4.923559 5.315496 2.518450 4.057847 17 H 5.548975 5.266075 5.056884 2.519457 3.296178 18 C 4.441940 2.971199 3.935193 1.895413 3.108274 19 C 4.814245 3.467259 4.797102 2.878152 4.426774 20 C 5.775227 4.304442 5.816458 4.192579 5.551617 21 C 6.347446 4.682198 6.108551 4.726147 5.681978 22 C 6.078839 4.329802 5.467987 4.209614 4.738942 23 C 5.171286 3.496878 4.367755 2.901647 3.355170 24 H 5.342872 3.752396 4.203828 3.032151 2.820307 25 H 6.819804 5.055629 6.062129 5.057235 5.265148 26 H 7.241911 5.586719 7.067989 5.813205 6.725408 27 H 6.332309 5.017127 6.615379 5.032314 6.529448 28 H 4.707702 3.704178 4.973807 2.992065 4.786719 29 C 4.343715 5.570044 4.408355 5.219061 5.399964 30 H 4.624494 6.069901 5.028379 6.062119 6.395207 31 H 4.864436 6.034261 4.625057 5.692979 5.507620 32 H 5.025454 6.070309 5.036773 5.191637 5.454116 33 H 2.321188 3.710087 2.522482 4.416731 4.663332 34 H 3.893128 4.378184 3.835125 2.975017 3.788784 11 12 13 14 15 11 H 0.000000 12 H 1.769954 0.000000 13 H 1.771119 1.765836 0.000000 14 C 3.286996 3.318025 4.061122 0.000000 15 H 3.141910 3.664243 4.319186 1.096415 0.000000 16 H 4.312694 4.313856 4.937882 1.096630 1.767100 17 H 3.547366 3.148107 4.323733 1.096211 1.768808 18 C 3.360028 4.054207 3.326153 3.079383 3.259538 19 C 4.692811 5.284837 4.686942 3.562995 3.787891 20 C 5.697457 6.496848 5.676270 4.860327 4.918375 21 C 5.683848 6.727610 5.630691 5.617682 5.521381 22 C 4.653803 5.826265 4.569871 5.334988 5.181556 23 C 3.355083 4.436770 3.265763 4.184616 4.122603 24 H 2.699534 3.907947 2.560434 4.418318 4.307573 25 H 5.065562 6.358385 4.960619 6.227963 5.991453 26 H 6.680931 7.783834 6.624941 6.655413 6.509302 27 H 6.702347 7.427339 6.694743 5.492313 5.582403 28 H 5.157213 5.482661 5.179924 3.298591 3.715085 29 C 6.340464 4.665964 5.683994 5.558638 6.529269 30 H 7.366950 5.718924 6.625165 6.397626 7.414035 31 H 6.411466 4.656621 5.698825 6.138774 7.026268 32 H 6.286626 4.671545 5.934908 5.150694 6.085575 33 H 5.746148 4.276913 4.588488 5.456563 6.433682 34 H 4.604867 3.375229 4.430770 2.925954 3.960970 16 17 18 19 20 16 H 0.000000 17 H 1.770050 0.000000 18 C 3.314776 4.047092 0.000000 19 C 3.345397 4.600347 1.408623 0.000000 20 C 4.598633 5.928037 2.447604 1.395075 0.000000 21 C 5.577880 6.681698 2.830888 2.417124 1.396599 22 C 5.568636 6.328221 2.446335 2.782551 2.412931 23 C 4.583908 5.103000 1.406528 2.403465 2.784574 24 H 5.036613 5.189394 2.163815 3.397285 3.872033 25 H 6.552074 7.181642 3.426060 3.869850 3.400239 26 H 6.565066 7.730355 3.917965 3.403455 2.158339 27 H 5.035224 6.545117 3.427903 2.155006 1.087301 28 H 2.784044 4.263481 2.167331 1.088983 2.140867 29 C 5.846741 4.928102 6.909678 7.496257 8.824517 30 H 6.549020 5.806304 7.649598 8.105344 9.394831 31 H 6.577765 5.462896 7.421473 8.159988 9.481950 32 H 5.406425 4.375464 6.967073 7.512744 8.882220 33 H 5.755953 5.228578 5.748327 6.356905 7.549528 34 H 3.145823 2.432220 4.689526 5.173758 6.557939 21 22 23 24 25 21 C 0.000000 22 C 1.395092 0.000000 23 C 2.418499 1.396934 0.000000 24 H 3.394673 2.142946 1.087652 0.000000 25 H 2.156079 1.087316 2.155768 2.460524 0.000000 26 H 1.087077 2.157405 3.405053 4.290648 2.486963 27 H 2.157437 3.399993 3.871860 4.959334 4.301220 28 H 3.394165 3.871318 3.398520 4.310987 4.958633 29 C 9.573323 9.141605 7.863672 7.755193 9.919222 30 H 10.209816 9.872050 8.649883 8.612223 10.676873 31 H 10.114345 9.549619 8.236166 7.986534 10.243209 32 H 9.696489 9.301051 7.999884 7.922678 10.118384 33 H 8.161002 7.712802 6.547134 6.467064 8.431268 34 H 7.406816 7.094355 5.834748 5.919152 7.980296 26 27 28 29 30 26 H 0.000000 27 H 2.487829 0.000000 28 H 4.289534 2.458427 0.000000 29 C 10.619243 9.393858 7.072679 0.000000 30 H 11.227604 9.880015 7.603220 1.098905 0.000000 31 H 11.166615 10.130991 7.845140 1.098993 1.760532 32 H 10.758582 9.424178 7.015262 1.095747 1.774178 33 H 9.151443 8.163991 6.117781 2.206028 2.574048 34 H 8.470099 7.115990 4.688827 2.702263 3.475057 31 32 33 34 31 H 0.000000 32 H 1.774593 0.000000 33 H 2.576884 3.108184 0.000000 34 H 3.470908 2.388244 3.054458 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2511635 0.2928593 0.2850085 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.3819415144 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006221 -0.005176 -0.003764 Rot= 1.000000 0.000029 0.000215 -0.000279 Ang= 0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941618089 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002278290 0.000504716 0.002416466 2 6 0.002609942 -0.000588198 -0.001689957 3 6 -0.001948144 -0.000888236 0.000682128 4 1 0.000147507 0.000499859 0.000475223 5 6 0.001179133 0.000626264 -0.001701980 6 1 -0.000129821 -0.000140677 -0.000124453 7 1 -0.000015891 0.000028588 -0.000029593 8 1 0.000035226 0.000368435 -0.000123891 9 14 -0.001027409 -0.000106668 0.000927966 10 6 0.000015117 0.000262009 0.000179063 11 1 -0.000086736 -0.000027541 0.000057856 12 1 0.000046903 -0.000011315 -0.000022152 13 1 0.000015356 -0.000011134 0.000012557 14 6 0.000054715 -0.000045308 -0.000081147 15 1 0.000031713 -0.000048492 0.000022400 16 1 0.000014270 0.000058329 -0.000023695 17 1 0.000028136 0.000036923 0.000073414 18 6 0.000036350 0.000024776 -0.000041010 19 6 0.000001220 -0.000013005 0.000036080 20 6 0.000015192 0.000000714 -0.000010558 21 6 0.000005512 0.000003610 -0.000012583 22 6 -0.000004944 -0.000004544 -0.000011444 23 6 -0.000011123 -0.000020736 0.000021127 24 1 0.000009673 0.000005541 -0.000005490 25 1 0.000000725 -0.000000643 -0.000002796 26 1 -0.000000495 0.000002970 -0.000004791 27 1 -0.000002211 0.000003158 0.000000002 28 1 0.000026601 0.000019277 -0.000004912 29 6 0.000039184 -0.000064053 -0.000067484 30 1 -0.000046337 0.000051495 -0.000005064 31 1 0.000030041 0.000010158 0.000004138 32 1 -0.000006388 -0.000019831 0.000002872 33 1 0.000346275 -0.000082792 -0.000111224 34 1 0.000868999 -0.000433648 -0.000837068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609942 RMS 0.000590861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001915306 RMS 0.000325532 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 23 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00090 0.00107 0.00180 0.00237 0.00256 Eigenvalues --- 0.00330 0.01145 0.01269 0.01959 0.02016 Eigenvalues --- 0.02088 0.02135 0.02146 0.02348 0.02393 Eigenvalues --- 0.02489 0.02614 0.02671 0.02930 0.03147 Eigenvalues --- 0.03234 0.03574 0.03793 0.04290 0.04616 Eigenvalues --- 0.05196 0.05322 0.05341 0.05455 0.05496 Eigenvalues --- 0.07101 0.07159 0.08426 0.09123 0.12041 Eigenvalues --- 0.12212 0.12625 0.13334 0.13475 0.14205 Eigenvalues --- 0.14371 0.14552 0.15261 0.15293 0.15897 Eigenvalues --- 0.15940 0.15991 0.16007 0.16016 0.16090 Eigenvalues --- 0.16177 0.16298 0.16517 0.16765 0.17043 Eigenvalues --- 0.17226 0.18148 0.18994 0.19707 0.19811 Eigenvalues --- 0.19879 0.21600 0.21974 0.22013 0.23462 Eigenvalues --- 0.27791 0.32311 0.33123 0.33812 0.33840 Eigenvalues --- 0.33908 0.33966 0.34004 0.34013 0.34079 Eigenvalues --- 0.34101 0.34122 0.34233 0.34445 0.34516 Eigenvalues --- 0.34608 0.34941 0.35121 0.35125 0.35128 Eigenvalues --- 0.35152 0.35324 0.36302 0.41112 0.41377 Eigenvalues --- 0.43422 0.45584 0.45908 0.46358 0.59635 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.29938510D-04 EMin= 9.02114949D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02058985 RMS(Int)= 0.00042095 Iteration 2 RMS(Cart)= 0.00047009 RMS(Int)= 0.00004016 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004016 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52901 -0.00009 0.00000 0.00018 0.00018 2.52920 R2 2.84099 0.00003 0.00000 0.00003 0.00003 2.84102 R3 2.05909 0.00007 0.00000 -0.00012 -0.00012 2.05897 R4 2.85851 -0.00094 0.00000 -0.00312 -0.00312 2.85539 R5 2.06530 -0.00018 0.00000 -0.00010 -0.00010 2.06520 R6 2.08747 0.00000 0.00000 -0.00033 -0.00033 2.08715 R7 2.91318 -0.00164 0.00000 -0.00199 -0.00199 2.91119 R8 3.63064 0.00090 0.00000 0.00196 0.00196 3.63260 R9 2.07336 0.00016 0.00000 0.00021 0.00021 2.07356 R10 2.06940 -0.00003 0.00000 -0.00008 -0.00008 2.06931 R11 2.07203 -0.00016 0.00000 0.00010 0.00010 2.07212 R12 3.57627 0.00010 0.00000 -0.00015 -0.00015 3.57613 R13 3.58375 0.00001 0.00000 -0.00023 -0.00023 3.58352 R14 3.58181 0.00004 0.00000 0.00010 0.00010 3.58191 R15 2.07179 0.00003 0.00000 -0.00002 -0.00002 2.07177 R16 2.07180 -0.00002 0.00000 -0.00009 -0.00009 2.07171 R17 2.07112 0.00001 0.00000 0.00000 0.00000 2.07111 R18 2.07192 -0.00002 0.00000 -0.00003 -0.00003 2.07190 R19 2.07233 0.00003 0.00000 0.00004 0.00004 2.07237 R20 2.07154 -0.00006 0.00000 -0.00003 -0.00003 2.07151 R21 2.66191 0.00003 0.00000 0.00000 0.00000 2.66191 R22 2.65795 0.00001 0.00000 0.00002 0.00002 2.65797 R23 2.63631 -0.00001 0.00000 -0.00002 -0.00002 2.63629 R24 2.05788 0.00001 0.00000 0.00001 0.00001 2.05789 R25 2.63919 -0.00001 0.00000 0.00000 0.00000 2.63919 R26 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05470 R27 2.63634 0.00001 0.00000 -0.00001 -0.00001 2.63633 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63982 -0.00001 0.00000 -0.00001 -0.00001 2.63982 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05536 -0.00001 0.00000 -0.00001 -0.00001 2.05535 R32 2.07663 -0.00003 0.00000 -0.00010 -0.00010 2.07653 R33 2.07680 -0.00003 0.00000 -0.00009 -0.00009 2.07671 R34 2.07066 -0.00002 0.00000 -0.00006 -0.00006 2.07060 A1 2.17456 0.00010 0.00000 -0.00007 -0.00007 2.17448 A2 2.08975 -0.00020 0.00000 -0.00044 -0.00044 2.08931 A3 2.01878 0.00010 0.00000 0.00054 0.00054 2.01932 A4 2.22380 -0.00061 0.00000 0.00063 0.00048 2.22428 A5 2.04330 0.00029 0.00000 0.00041 0.00026 2.04356 A6 2.01547 0.00035 0.00000 -0.00208 -0.00223 2.01324 A7 1.86765 0.00027 0.00000 0.00032 -0.00007 1.86757 A8 1.99481 -0.00057 0.00000 -0.00698 -0.00703 1.98778 A9 1.93741 0.00028 0.00000 0.00679 0.00674 1.94415 A10 1.88075 -0.00037 0.00000 -0.02526 -0.02529 1.85546 A11 1.82235 0.00007 0.00000 0.02815 0.02812 1.85047 A12 1.94962 0.00035 0.00000 -0.00093 -0.00086 1.94876 A13 1.94511 0.00013 0.00000 -0.00136 -0.00136 1.94375 A14 1.93709 0.00006 0.00000 -0.00002 -0.00002 1.93708 A15 1.94714 -0.00054 0.00000 0.00104 0.00104 1.94817 A16 1.87426 0.00004 0.00000 0.00190 0.00190 1.87616 A17 1.87328 0.00015 0.00000 -0.00027 -0.00027 1.87301 A18 1.88364 0.00019 0.00000 -0.00126 -0.00126 1.88238 A19 1.91832 0.00025 0.00000 -0.00007 -0.00007 1.91824 A20 1.91778 -0.00005 0.00000 0.00003 0.00003 1.91781 A21 1.89588 -0.00012 0.00000 -0.00006 -0.00006 1.89582 A22 1.91132 -0.00006 0.00000 -0.00035 -0.00035 1.91097 A23 1.92485 -0.00004 0.00000 -0.00003 -0.00003 1.92482 A24 1.89550 0.00001 0.00000 0.00049 0.00049 1.89599 A25 1.94909 0.00017 0.00000 -0.00048 -0.00048 1.94861 A26 1.92030 -0.00009 0.00000 -0.00064 -0.00064 1.91966 A27 1.95826 -0.00004 0.00000 0.00075 0.00075 1.95901 A28 1.87880 -0.00002 0.00000 0.00031 0.00031 1.87911 A29 1.88106 -0.00006 0.00000 -0.00011 -0.00011 1.88095 A30 1.87290 0.00004 0.00000 0.00019 0.00019 1.87309 A31 1.92680 -0.00010 0.00000 0.00009 0.00009 1.92689 A32 1.95098 0.00009 0.00000 0.00066 0.00066 1.95164 A33 1.95269 0.00004 0.00000 -0.00128 -0.00128 1.95141 A34 1.87396 -0.00001 0.00000 -0.00007 -0.00007 1.87390 A35 1.87712 0.00001 0.00000 0.00033 0.00033 1.87745 A36 1.87877 -0.00003 0.00000 0.00031 0.00031 1.87908 A37 2.10242 0.00005 0.00000 0.00007 0.00007 2.10249 A38 2.13443 -0.00003 0.00000 -0.00005 -0.00005 2.13439 A39 2.04633 -0.00002 0.00000 -0.00003 -0.00003 2.04630 A40 2.12259 0.00001 0.00000 0.00003 0.00003 2.12262 A41 2.09186 0.00002 0.00000 0.00002 0.00002 2.09188 A42 2.06873 -0.00003 0.00000 -0.00005 -0.00005 2.06869 A43 2.09363 -0.00001 0.00000 0.00000 0.00000 2.09362 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A46 2.08762 0.00000 0.00000 -0.00001 -0.00001 2.08761 A47 2.09744 0.00000 0.00000 0.00001 0.00001 2.09744 A48 2.09813 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09516 0.00001 0.00000 0.00001 0.00001 2.09517 A50 2.09563 0.00000 0.00000 0.00001 0.00001 2.09563 A51 2.09240 -0.00001 0.00000 -0.00002 -0.00002 2.09238 A52 2.12104 0.00000 0.00000 0.00000 0.00000 2.12105 A53 2.09099 0.00000 0.00000 0.00003 0.00003 2.09102 A54 2.07115 0.00000 0.00000 -0.00004 -0.00004 2.07112 A55 1.94187 0.00009 0.00000 0.00035 0.00035 1.94222 A56 1.94640 -0.00003 0.00000 -0.00001 -0.00001 1.94639 A57 1.94743 -0.00001 0.00000 0.00005 0.00005 1.94749 A58 1.85795 -0.00002 0.00000 -0.00008 -0.00008 1.85787 A59 1.88289 -0.00004 0.00000 -0.00010 -0.00010 1.88279 A60 1.88342 0.00000 0.00000 -0.00024 -0.00024 1.88319 D1 -3.11864 -0.00042 0.00000 0.01510 0.01511 -3.10353 D2 -0.01689 0.00028 0.00000 -0.01845 -0.01846 -0.03535 D3 0.03891 -0.00056 0.00000 0.01275 0.01276 0.05168 D4 3.14066 0.00014 0.00000 -0.02080 -0.02081 3.11985 D5 2.11950 -0.00007 0.00000 -0.00038 -0.00038 2.11912 D6 -2.09210 -0.00005 0.00000 -0.00026 -0.00026 -2.09236 D7 0.01561 -0.00008 0.00000 -0.00053 -0.00053 0.01508 D8 -1.03746 0.00006 0.00000 0.00187 0.00187 -1.03559 D9 1.03412 0.00008 0.00000 0.00200 0.00200 1.03611 D10 -3.14136 0.00005 0.00000 0.00172 0.00172 -3.13963 D11 1.91986 0.00129 0.00000 0.00000 0.00001 1.91986 D12 -0.16078 0.00192 0.00000 0.03561 0.03562 -0.12516 D13 -2.38508 0.00166 0.00000 0.03682 0.03684 -2.34824 D14 -1.18243 0.00060 0.00000 0.03304 0.03303 -1.14940 D15 3.02012 0.00123 0.00000 0.06865 0.06864 3.08875 D16 0.79582 0.00098 0.00000 0.06987 0.06986 0.86568 D17 1.05450 -0.00030 0.00000 -0.02132 -0.02126 1.03324 D18 -3.14055 -0.00012 0.00000 -0.01984 -0.01978 3.12286 D19 -1.03918 -0.00021 0.00000 -0.02075 -0.02069 -1.05987 D20 -1.01873 -0.00003 0.00000 0.00001 -0.00006 -1.01879 D21 1.06940 0.00015 0.00000 0.00150 0.00143 1.07083 D22 -3.11241 0.00006 0.00000 0.00058 0.00051 -3.11190 D23 -3.01067 -0.00009 0.00000 -0.01861 -0.01860 -3.02926 D24 -0.92253 0.00009 0.00000 -0.01712 -0.01711 -0.93965 D25 1.17884 0.00000 0.00000 -0.01804 -0.01803 1.16081 D26 1.16549 -0.00026 0.00000 0.00007 0.00001 1.16551 D27 -0.93899 -0.00031 0.00000 0.00053 0.00047 -0.93852 D28 -3.01030 -0.00023 0.00000 -0.00005 -0.00011 -3.01041 D29 -3.11103 0.00023 0.00000 0.01888 0.01895 -3.09209 D30 1.06767 0.00017 0.00000 0.01933 0.01940 1.08707 D31 -1.00364 0.00025 0.00000 0.01876 0.01883 -0.98481 D32 -1.08323 0.00000 0.00000 0.00468 0.00468 -1.07855 D33 3.09547 -0.00006 0.00000 0.00514 0.00513 3.10060 D34 1.02416 0.00002 0.00000 0.00456 0.00456 1.02872 D35 -3.09183 -0.00002 0.00000 0.00493 0.00493 -3.08691 D36 -1.00657 0.00000 0.00000 0.00458 0.00458 -1.00199 D37 1.07718 -0.00004 0.00000 0.00488 0.00488 1.08206 D38 -0.98346 0.00004 0.00000 0.00470 0.00470 -0.97875 D39 1.10180 0.00006 0.00000 0.00436 0.00436 1.10616 D40 -3.09763 0.00002 0.00000 0.00466 0.00466 -3.09297 D41 1.10152 -0.00001 0.00000 0.00507 0.00507 1.10658 D42 -3.09641 0.00001 0.00000 0.00472 0.00472 -3.09169 D43 -1.01265 -0.00003 0.00000 0.00502 0.00502 -1.00763 D44 -3.07899 0.00015 0.00000 0.00468 0.00468 -3.07431 D45 -0.99426 0.00013 0.00000 0.00508 0.00508 -0.98917 D46 1.11437 0.00018 0.00000 0.00504 0.00504 1.11941 D47 1.09549 -0.00009 0.00000 0.00496 0.00496 1.10046 D48 -3.10296 -0.00012 0.00000 0.00537 0.00537 -3.09759 D49 -0.99434 -0.00006 0.00000 0.00533 0.00533 -0.98901 D50 -1.00745 -0.00001 0.00000 0.00491 0.00491 -1.00253 D51 1.07729 -0.00004 0.00000 0.00532 0.00532 1.08261 D52 -3.09727 0.00001 0.00000 0.00528 0.00528 -3.09200 D53 1.08112 -0.00010 0.00000 -0.00025 -0.00025 1.08086 D54 -2.06104 -0.00010 0.00000 -0.00049 -0.00049 -2.06153 D55 -3.09872 0.00010 0.00000 -0.00040 -0.00040 -3.09912 D56 0.04231 0.00011 0.00000 -0.00063 -0.00063 0.04168 D57 -1.00418 0.00002 0.00000 -0.00054 -0.00054 -1.00472 D58 2.13685 0.00002 0.00000 -0.00077 -0.00077 2.13608 D59 -3.14148 0.00000 0.00000 -0.00023 -0.00023 3.14147 D60 0.00170 0.00001 0.00000 -0.00009 -0.00009 0.00161 D61 0.00065 0.00000 0.00000 -0.00002 -0.00002 0.00064 D62 -3.13936 0.00001 0.00000 0.00013 0.00013 -3.13923 D63 -3.14039 0.00000 0.00000 0.00020 0.00020 -3.14019 D64 -0.00038 -0.00001 0.00000 0.00008 0.00008 -0.00030 D65 0.00066 0.00000 0.00000 -0.00002 -0.00002 0.00063 D66 3.14067 0.00000 0.00000 -0.00015 -0.00015 3.14052 D67 -0.00110 0.00000 0.00000 0.00005 0.00005 -0.00104 D68 3.14148 0.00000 0.00000 0.00010 0.00010 3.14158 D69 3.13894 -0.00001 0.00000 -0.00009 -0.00009 3.13885 D70 -0.00167 0.00000 0.00000 -0.00005 -0.00005 -0.00172 D71 0.00022 0.00000 0.00000 -0.00005 -0.00005 0.00017 D72 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D73 3.14083 0.00000 0.00000 -0.00009 -0.00009 3.14073 D74 -0.00030 0.00000 0.00000 -0.00004 -0.00004 -0.00034 D75 0.00106 0.00000 0.00000 0.00001 0.00001 0.00108 D76 -3.14081 0.00000 0.00000 0.00003 0.00003 -3.14078 D77 -3.14099 0.00000 0.00000 -0.00004 -0.00004 -3.14103 D78 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00030 D79 -0.00152 0.00000 0.00000 0.00002 0.00002 -0.00150 D80 -3.14155 0.00000 0.00000 0.00015 0.00015 -3.14140 D81 3.14036 0.00000 0.00000 0.00000 0.00000 3.14036 D82 0.00033 0.00000 0.00000 0.00013 0.00013 0.00045 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.100327 0.001800 NO RMS Displacement 0.020609 0.001200 NO Predicted change in Energy=-1.682615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418657 -0.531722 0.420986 2 6 0 0.354479 0.438977 0.922285 3 6 0 1.400142 0.313190 2.005757 4 1 0 2.384131 0.445541 1.521915 5 6 0 1.433599 -1.070094 2.682993 6 1 0 1.634257 -1.866668 1.955508 7 1 0 2.218703 -1.114781 3.445038 8 1 0 0.479326 -1.305055 3.169322 9 14 0 1.247853 1.730786 3.295111 10 6 0 -0.373089 1.556442 4.256021 11 1 0 -0.515456 2.382819 4.962267 12 1 0 -1.222208 1.561432 3.562587 13 1 0 -0.420489 0.619808 4.823168 14 6 0 1.284014 3.409952 2.414707 15 1 0 1.266643 4.225865 3.146882 16 1 0 2.189744 3.533107 1.808795 17 1 0 0.420407 3.541203 1.752439 18 6 0 2.726233 1.634974 4.477479 19 6 0 4.039567 1.791820 3.992945 20 6 0 5.144916 1.725916 4.841516 21 6 0 4.962779 1.500809 6.207766 22 6 0 3.672554 1.342963 6.714396 23 6 0 2.571596 1.408974 5.857102 24 1 0 1.575811 1.282989 6.276041 25 1 0 3.522073 1.168129 7.776961 26 1 0 5.821531 1.449429 6.872322 27 1 0 6.147120 1.850788 4.438763 28 1 0 4.208254 1.970923 2.932116 29 6 0 -1.409889 -0.343386 -0.693558 30 1 0 -1.184180 -1.002172 -1.543578 31 1 0 -2.430962 -0.590431 -0.370965 32 1 0 -1.413049 0.689256 -1.059927 33 1 0 -0.358805 -1.537747 0.835075 34 1 0 0.274927 1.426593 0.461177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338394 0.000000 3 C 2.556053 1.511008 0.000000 4 H 3.165866 2.116385 1.104471 0.000000 5 C 2.972771 2.557711 1.540533 2.132783 0.000000 6 H 2.889861 2.832204 2.192970 2.469135 1.097282 7 H 4.054691 3.500540 2.186475 2.482010 1.095034 8 H 2.992953 2.847176 2.195564 3.067054 1.096521 9 Si 4.019551 2.845556 1.922291 2.467227 2.872998 10 C 4.366921 3.590526 3.123093 4.038775 3.554888 11 H 5.396958 4.566921 4.085808 4.898640 4.573457 12 H 3.859617 3.273690 3.295231 4.291298 3.840823 13 H 4.550300 3.981226 3.368458 4.335266 3.297538 14 C 4.734006 3.452253 3.125806 3.285585 4.490564 15 H 5.736321 4.485688 4.077869 4.263818 5.318858 16 H 5.025197 3.705096 3.321165 3.106952 4.746097 17 H 4.366407 3.212057 3.382916 3.673211 4.812125 18 C 5.571359 4.437908 3.100812 3.204238 3.494063 19 C 6.167130 4.983875 3.619644 3.264801 4.086269 20 C 7.455961 6.321777 4.905166 4.503448 5.123550 21 C 8.159526 7.092265 5.635575 5.451625 5.611478 22 C 7.736889 6.736123 5.328749 5.424690 5.204611 23 C 6.500713 5.496265 4.172039 4.444907 4.185187 24 H 6.446142 5.555782 4.382544 4.894529 4.297350 25 H 8.516408 7.586296 6.208084 6.398644 5.943053 26 H 9.191553 8.143255 6.672569 6.438196 6.569050 27 H 8.057810 6.921959 5.551353 4.964152 5.816491 28 H 5.829006 4.608455 3.389943 2.764576 4.124144 29 C 1.503403 2.517148 3.951413 4.463778 4.473770 30 H 2.160292 3.244204 4.583304 4.921988 4.972050 31 H 2.163332 3.238959 4.598119 5.276491 4.948895 32 H 2.161645 2.667576 4.177785 4.598248 5.020774 33 H 1.089559 2.103288 2.808979 3.453822 2.616527 34 H 2.077901 1.092856 2.211674 2.556632 3.537291 6 7 8 9 10 6 H 0.000000 7 H 1.767940 0.000000 8 H 1.767093 1.771343 0.000000 9 Si 3.858176 3.010362 3.134133 0.000000 10 C 4.586882 3.809267 3.177372 1.892405 0.000000 11 H 5.632052 4.691569 4.219557 2.512731 1.096335 12 H 4.742780 4.360712 3.356580 2.490266 1.096302 13 H 4.316018 3.445776 2.692577 2.520435 1.095986 14 C 5.308131 4.733755 4.842340 1.896317 3.093853 15 H 6.218800 5.433030 5.586721 2.499549 3.323361 16 H 5.430255 4.927575 5.308897 2.518860 4.057615 17 H 5.546146 5.270384 5.049480 2.518355 3.291934 18 C 4.451319 2.980717 3.924747 1.895464 3.108217 19 C 4.829203 3.473338 4.790021 2.878257 4.426753 20 C 5.793136 4.310734 5.809539 4.192671 5.551568 21 C 6.364013 4.690835 6.099703 4.726217 5.681892 22 C 6.091256 4.340840 5.456762 4.209642 4.738819 23 C 5.179853 3.508836 4.355194 2.901665 3.355053 24 H 5.347032 3.765261 4.189505 3.032165 2.820190 25 H 6.831044 5.067150 6.050231 5.057236 5.264988 26 H 7.259809 5.594802 7.059642 5.813272 6.725311 27 H 6.352320 5.021409 6.610198 5.032411 6.529407 28 H 4.722958 3.707151 4.969226 2.992225 4.786776 29 C 4.313324 5.557851 4.406334 5.222572 5.402095 30 H 4.575428 6.039750 5.007036 6.066033 6.390596 31 H 4.854612 6.037898 4.638329 5.688747 5.500264 32 H 4.991160 6.061261 5.044295 5.208795 5.485693 33 H 2.309947 3.692473 2.491047 4.395047 4.612709 34 H 3.863466 4.374960 3.851977 3.011693 3.851963 11 12 13 14 15 11 H 0.000000 12 H 1.770107 0.000000 13 H 1.771038 1.765920 0.000000 14 C 3.283772 3.319006 4.060900 0.000000 15 H 3.141389 3.669658 4.319722 1.096401 0.000000 16 H 4.311109 4.313318 4.938327 1.096652 1.767062 17 H 3.538459 3.145522 4.320998 1.096195 1.768996 18 C 3.361970 4.053717 3.324443 3.079866 3.257854 19 C 4.694369 5.284369 4.685613 3.564023 3.785433 20 C 5.699641 6.496382 5.674287 4.861269 4.915540 21 C 5.686850 6.727162 5.627863 5.618312 5.518729 22 C 4.657325 5.825832 4.566475 5.335249 5.179449 23 C 3.358422 4.436326 3.262572 4.184718 4.121052 24 H 2.703521 3.907591 2.556533 4.418033 4.306709 25 H 5.069478 6.357974 4.956747 6.228037 5.989520 26 H 6.684080 7.783389 6.621941 6.656053 6.506497 27 H 6.704255 7.426870 6.693023 5.493413 5.579337 28 H 5.157966 5.482253 5.179464 3.299954 3.712676 29 C 6.341968 4.666726 5.686907 5.568301 6.541472 30 H 7.364195 5.713706 6.614340 6.420813 7.439040 31 H 6.399433 4.643752 5.699622 6.128954 7.017424 32 H 6.319862 4.707946 5.966641 5.171984 6.114376 33 H 5.694655 4.217784 4.534725 5.447368 6.419171 34 H 4.668928 3.446497 4.490152 2.961123 4.004052 16 17 18 19 20 16 H 0.000000 17 H 1.770253 0.000000 18 C 3.318525 4.046775 0.000000 19 C 3.350289 4.602013 1.408623 0.000000 20 C 4.603952 5.929473 2.447615 1.395067 0.000000 21 C 5.583091 6.681788 2.830906 2.417114 1.396598 22 C 5.573184 6.326905 2.446342 2.782528 2.412920 23 C 4.587651 5.101203 1.406538 2.403453 2.784572 24 H 5.039468 5.186276 2.163837 3.397282 3.872022 25 H 6.556465 7.179601 3.426060 3.869827 3.400232 26 H 6.570456 7.730515 3.917980 3.403445 2.158339 27 H 5.040610 6.547448 3.427906 2.154997 1.087298 28 H 2.788665 4.266756 2.167347 1.088987 2.140834 29 C 5.852036 4.941955 6.910936 7.497932 8.825221 30 H 6.571950 5.837866 7.648463 8.108453 9.395176 31 H 6.565504 5.450646 7.420006 8.160059 9.483108 32 H 5.412686 4.405061 6.977887 7.515197 8.883051 33 H 5.758194 5.219623 5.731555 6.356401 7.549438 34 H 3.149603 2.481954 4.709883 5.174870 6.556962 21 22 23 24 25 21 C 0.000000 22 C 1.395088 0.000000 23 C 2.418502 1.396931 0.000000 24 H 3.394652 2.142914 1.087645 0.000000 25 H 2.156080 1.087316 2.155753 2.460465 0.000000 26 H 1.087074 2.157401 3.405052 4.290616 2.486967 27 H 2.157434 3.399981 3.871854 4.959320 4.301216 28 H 3.394142 3.871298 3.398526 4.311014 4.958613 29 C 9.572890 9.140721 7.863469 7.754663 9.917591 30 H 10.204575 9.863146 8.642311 8.601508 10.664495 31 H 10.115354 9.549516 8.234806 7.984148 10.243039 32 H 9.702019 9.312936 8.015029 7.943691 10.132884 33 H 8.149717 7.688742 6.518526 6.426772 8.400760 34 H 7.416518 7.117134 5.864384 5.960332 8.008211 26 27 28 29 30 26 H 0.000000 27 H 2.487832 0.000000 28 H 4.289503 2.458377 0.000000 29 C 10.618388 9.394865 7.075668 0.000000 30 H 11.221306 9.883104 7.612455 1.098853 0.000000 31 H 11.168253 10.132942 7.845385 1.098948 1.760402 32 H 10.762787 9.420239 7.012712 1.095713 1.774043 33 H 9.141560 8.172870 6.129142 2.206353 2.574116 34 H 8.477506 7.105193 4.676847 2.702748 3.470870 31 32 33 34 31 H 0.000000 32 H 1.774378 0.000000 33 H 2.577940 3.108377 0.000000 34 H 3.476015 2.388868 3.054297 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2508209 0.2928097 0.2850442 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.3416582742 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002173 0.005974 0.001164 Rot= 1.000000 -0.000512 -0.000251 -0.000438 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941781526 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002426232 0.000698461 0.002444506 2 6 0.003734541 -0.000257998 -0.003670653 3 6 -0.001060393 -0.003828863 0.000590077 4 1 -0.000185508 0.003479664 0.000620393 5 6 -0.000022374 -0.000074022 0.000025269 6 1 -0.000027639 0.000005346 -0.000027461 7 1 -0.000001181 0.000006249 -0.000003294 8 1 0.000016369 0.000007031 0.000013415 9 14 0.000000708 0.000005615 0.000000910 10 6 0.000000683 -0.000006807 -0.000004000 11 1 -0.000005856 -0.000003318 0.000001330 12 1 0.000007896 0.000002174 -0.000008525 13 1 0.000007691 0.000000067 0.000002336 14 6 -0.000012554 0.000001131 -0.000006858 15 1 0.000001567 0.000003001 0.000003226 16 1 -0.000004025 -0.000001032 0.000003357 17 1 0.000002107 -0.000007003 -0.000006924 18 6 -0.000000578 0.000003176 0.000008235 19 6 0.000000138 0.000001947 -0.000000189 20 6 0.000000403 -0.000000156 -0.000001925 21 6 0.000001861 0.000001948 -0.000001965 22 6 -0.000000049 -0.000003768 -0.000001959 23 6 0.000003476 -0.000002022 0.000001442 24 1 0.000004804 0.000000841 -0.000000510 25 1 0.000002927 -0.000000716 -0.000000478 26 1 0.000001583 0.000000182 -0.000001801 27 1 0.000000291 0.000002382 -0.000002241 28 1 -0.000000486 0.000002164 -0.000003179 29 6 -0.000012006 -0.000005855 0.000002331 30 1 -0.000000217 0.000002877 0.000002961 31 1 -0.000001750 -0.000004549 0.000000115 32 1 0.000001858 -0.000001299 0.000007355 33 1 0.000024411 -0.000017968 0.000009825 34 1 -0.000052465 -0.000008880 0.000004880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003828863 RMS 0.000819559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002747525 RMS 0.000331553 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 23 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.63D-04 DEPred=-1.68D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.1467D+00 4.2305D-01 Trust test= 9.71D-01 RLast= 1.41D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00107 0.00180 0.00238 0.00256 Eigenvalues --- 0.00329 0.01194 0.01269 0.01962 0.02016 Eigenvalues --- 0.02088 0.02135 0.02146 0.02347 0.02394 Eigenvalues --- 0.02488 0.02614 0.02671 0.02932 0.03146 Eigenvalues --- 0.03229 0.03593 0.03807 0.04282 0.04607 Eigenvalues --- 0.05197 0.05322 0.05342 0.05452 0.05496 Eigenvalues --- 0.07101 0.07157 0.08425 0.09120 0.12039 Eigenvalues --- 0.12207 0.12611 0.13324 0.13464 0.14203 Eigenvalues --- 0.14371 0.14554 0.15259 0.15297 0.15899 Eigenvalues --- 0.15940 0.15990 0.16007 0.16016 0.16089 Eigenvalues --- 0.16177 0.16298 0.16521 0.16760 0.17042 Eigenvalues --- 0.17240 0.18143 0.18998 0.19707 0.19809 Eigenvalues --- 0.19881 0.21501 0.21974 0.22013 0.23462 Eigenvalues --- 0.27818 0.32302 0.33117 0.33812 0.33841 Eigenvalues --- 0.33909 0.33965 0.34004 0.34013 0.34078 Eigenvalues --- 0.34101 0.34122 0.34233 0.34445 0.34515 Eigenvalues --- 0.34607 0.34941 0.35120 0.35125 0.35128 Eigenvalues --- 0.35152 0.35313 0.36274 0.41112 0.41377 Eigenvalues --- 0.43422 0.45584 0.45908 0.46358 0.59632 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.48033829D-07 EMin= 9.03816216D-04 Quartic linear search produced a step of -0.01416. Iteration 1 RMS(Cart)= 0.00244827 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52920 -0.00002 0.00000 -0.00003 -0.00003 2.52917 R2 2.84102 0.00000 0.00000 -0.00001 -0.00001 2.84100 R3 2.05897 0.00002 0.00000 0.00002 0.00002 2.05899 R4 2.85539 0.00002 0.00004 0.00019 0.00023 2.85562 R5 2.06520 -0.00001 0.00000 -0.00006 -0.00006 2.06514 R6 2.08715 -0.00002 0.00000 -0.00006 -0.00006 2.08709 R7 2.91119 0.00005 0.00003 0.00009 0.00012 2.91130 R8 3.63260 -0.00001 -0.00003 -0.00002 -0.00005 3.63256 R9 2.07356 0.00001 0.00000 -0.00001 -0.00001 2.07355 R10 2.06931 0.00000 0.00000 -0.00001 -0.00001 2.06930 R11 2.07212 -0.00001 0.00000 -0.00002 -0.00002 2.07210 R12 3.57613 -0.00001 0.00000 -0.00006 -0.00006 3.57607 R13 3.58352 0.00000 0.00000 0.00002 0.00002 3.58354 R14 3.58191 0.00001 0.00000 0.00000 0.00000 3.58191 R15 2.07177 0.00000 0.00000 0.00000 0.00000 2.07178 R16 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R17 2.07111 0.00000 0.00000 -0.00001 -0.00001 2.07110 R18 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R19 2.07237 0.00000 0.00000 -0.00001 -0.00001 2.07236 R20 2.07151 0.00000 0.00000 -0.00001 -0.00001 2.07149 R21 2.66191 0.00000 0.00000 0.00003 0.00003 2.66194 R22 2.65797 0.00000 0.00000 -0.00001 -0.00001 2.65796 R23 2.63629 0.00000 0.00000 -0.00002 -0.00002 2.63628 R24 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R25 2.63919 0.00000 0.00000 0.00001 0.00001 2.63920 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63633 0.00000 0.00000 -0.00001 -0.00001 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63982 0.00000 0.00000 0.00001 0.00001 2.63983 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05535 0.00000 0.00000 -0.00001 -0.00001 2.05534 R32 2.07653 0.00000 0.00000 -0.00001 0.00000 2.07653 R33 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R34 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A1 2.17448 0.00002 0.00000 0.00007 0.00007 2.17455 A2 2.08931 -0.00003 0.00001 -0.00008 -0.00007 2.08923 A3 2.01932 0.00001 -0.00001 0.00002 0.00001 2.01933 A4 2.22428 -0.00010 -0.00001 -0.00047 -0.00048 2.22380 A5 2.04356 0.00010 0.00000 -0.00005 -0.00006 2.04350 A6 2.01324 0.00008 0.00003 0.00060 0.00063 2.01387 A7 1.86757 0.00002 0.00000 0.00048 0.00049 1.86806 A8 1.98778 0.00024 0.00010 -0.00033 -0.00022 1.98755 A9 1.94415 -0.00031 -0.00010 -0.00025 -0.00034 1.94381 A10 1.85546 0.00095 0.00036 -0.00018 0.00018 1.85564 A11 1.85047 -0.00099 -0.00040 0.00006 -0.00034 1.85013 A12 1.94876 0.00006 0.00001 0.00027 0.00028 1.94904 A13 1.94375 -0.00003 0.00002 -0.00003 -0.00001 1.94373 A14 1.93708 0.00000 0.00000 -0.00014 -0.00014 1.93693 A15 1.94817 0.00001 -0.00001 0.00007 0.00005 1.94823 A16 1.87616 0.00002 -0.00003 0.00020 0.00018 1.87634 A17 1.87301 0.00001 0.00000 0.00000 0.00001 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-0.00157 -0.98638 D32 -1.07855 0.00015 -0.00007 -0.00159 -0.00166 -1.08021 D33 3.10060 0.00016 -0.00007 -0.00126 -0.00133 3.09928 D34 1.02872 0.00015 -0.00006 -0.00135 -0.00141 1.02731 D35 -3.08691 0.00001 -0.00007 0.00105 0.00098 -3.08592 D36 -1.00199 0.00001 -0.00006 0.00094 0.00088 -1.00112 D37 1.08206 0.00000 -0.00007 0.00092 0.00086 1.08292 D38 -0.97875 -0.00001 -0.00007 0.00054 0.00047 -0.97828 D39 1.10616 -0.00001 -0.00006 0.00043 0.00036 1.10652 D40 -3.09297 -0.00001 -0.00007 0.00041 0.00034 -3.09263 D41 1.10658 0.00001 -0.00007 0.00083 0.00075 1.10734 D42 -3.09169 0.00000 -0.00007 0.00071 0.00065 -3.09104 D43 -1.00763 0.00000 -0.00007 0.00070 0.00063 -1.00701 D44 -3.07431 0.00000 -0.00007 -0.00140 -0.00147 -3.07578 D45 -0.98917 0.00000 -0.00007 -0.00144 -0.00151 -0.99068 D46 1.11941 -0.00001 -0.00007 -0.00156 -0.00163 1.11778 D47 1.10046 0.00001 -0.00007 -0.00102 -0.00109 1.09936 D48 -3.09759 0.00001 -0.00008 -0.00106 -0.00114 -3.09873 D49 -0.98901 0.00000 -0.00008 -0.00118 -0.00125 -0.99026 D50 -1.00253 0.00000 -0.00007 -0.00132 -0.00139 -1.00392 D51 1.08261 0.00000 -0.00008 -0.00135 -0.00143 1.08118 D52 -3.09200 -0.00001 -0.00007 -0.00147 -0.00155 -3.09354 D53 1.08086 0.00000 0.00000 -0.00004 -0.00004 1.08082 D54 -2.06153 0.00000 0.00001 0.00037 0.00037 -2.06115 D55 -3.09912 -0.00001 0.00001 0.00002 0.00003 -3.09909 D56 0.04168 0.00000 0.00001 0.00043 0.00044 0.04212 D57 -1.00472 0.00000 0.00001 0.00018 0.00019 -1.00453 D58 2.13608 0.00001 0.00001 0.00059 0.00060 2.13668 D59 3.14147 0.00000 0.00000 0.00044 0.00044 -3.14127 D60 0.00161 0.00000 0.00000 0.00035 0.00036 0.00196 D61 0.00064 0.00000 0.00000 0.00005 0.00005 0.00069 D62 -3.13923 0.00000 0.00000 -0.00004 -0.00004 -3.13927 D63 -3.14019 -0.00001 0.00000 -0.00044 -0.00045 -3.14064 D64 -0.00030 0.00000 0.00000 -0.00041 -0.00041 -0.00072 D65 0.00063 0.00000 0.00000 -0.00005 -0.00004 0.00059 D66 3.14052 0.00000 0.00000 -0.00001 -0.00001 3.14051 D67 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00103 D68 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14153 D69 3.13885 0.00000 0.00000 0.00010 0.00010 3.13895 D70 -0.00172 0.00000 0.00000 0.00004 0.00004 -0.00168 D71 0.00017 0.00000 0.00000 -0.00008 -0.00008 0.00009 D72 -3.14091 0.00000 0.00000 -0.00006 -0.00006 -3.14097 D73 3.14073 0.00000 0.00000 -0.00003 -0.00003 3.14071 D74 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00035 D75 0.00108 0.00000 0.00000 0.00009 0.00009 0.00116 D76 -3.14078 0.00000 0.00000 0.00003 0.00003 -3.14075 D77 -3.14103 0.00000 0.00000 0.00006 0.00006 -3.14097 D78 0.00030 0.00000 0.00000 0.00001 0.00001 0.00030 D79 -0.00150 0.00000 0.00000 -0.00002 -0.00002 -0.00152 D80 -3.14140 0.00000 0.00000 -0.00005 -0.00006 -3.14146 D81 3.14036 0.00000 0.00000 0.00003 0.00003 3.14039 D82 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009934 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy=-4.046913D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418277 -0.532110 0.421680 2 6 0 0.354117 0.439496 0.922326 3 6 0 1.401041 0.314161 2.004802 4 1 0 2.384644 0.447650 1.520558 5 6 0 1.435868 -1.069420 2.681504 6 1 0 1.633717 -1.865859 1.953111 7 1 0 2.223354 -1.114628 3.441049 8 1 0 0.483072 -1.304017 3.170867 9 14 0 1.248463 1.731484 3.294385 10 6 0 -0.373228 1.557403 4.254022 11 1 0 -0.516423 2.384093 4.959736 12 1 0 -1.221615 1.562014 3.559689 13 1 0 -0.421081 0.621037 4.821562 14 6 0 1.285388 3.410550 2.413798 15 1 0 1.266368 4.226627 3.145758 16 1 0 2.192168 3.533952 1.809515 17 1 0 0.422967 3.541240 1.749887 18 6 0 2.726130 1.635264 4.477613 19 6 0 4.039765 1.791939 3.993795 20 6 0 5.144674 1.725226 4.842861 21 6 0 4.961797 1.499441 6.208907 22 6 0 3.671278 1.341832 6.714840 23 6 0 2.570753 1.408649 5.857045 24 1 0 1.574733 1.282779 6.275451 25 1 0 3.520216 1.166503 7.777241 26 1 0 5.820220 1.447376 6.873835 27 1 0 6.147121 1.849943 4.440664 28 1 0 4.209016 1.971466 2.933126 29 6 0 -1.411965 -0.344655 -0.690813 30 1 0 -1.186181 -1.001647 -1.542198 31 1 0 -2.431838 -0.594680 -0.366726 32 1 0 -1.418306 0.688506 -1.055672 33 1 0 -0.355594 -1.538441 0.834635 34 1 0 0.271511 1.427454 0.462560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338378 0.000000 3 C 2.555850 1.511130 0.000000 4 H 3.166043 2.116835 1.104439 0.000000 5 C 2.972097 2.557679 1.540596 2.132949 0.000000 6 H 2.887013 2.830999 2.193011 2.470489 1.097277 7 H 4.053903 3.500474 2.186423 2.480930 1.095028 8 H 2.994379 2.848229 2.195650 3.067219 1.096509 9 Si 4.019244 2.845304 1.922267 2.466901 2.873292 10 C 4.365197 3.588725 3.122927 4.038469 3.556099 11 H 5.395167 4.565083 4.085697 4.898361 4.574771 12 H 3.857177 3.270881 3.294410 4.290101 3.841597 13 H 4.548486 3.979690 3.368745 4.335757 3.299356 14 C 4.734509 3.452379 3.125424 3.284054 4.490483 15 H 5.736219 4.485334 4.077660 4.262920 5.319058 16 H 5.027262 3.706912 3.321305 3.105769 4.745880 17 H 4.366235 3.210983 3.381663 3.670295 4.811659 18 C 5.570942 4.438060 3.100962 3.204873 3.493722 19 C 6.167280 4.984680 3.619777 3.265492 4.085310 20 C 7.455792 6.322431 4.905147 4.504183 5.122182 21 C 8.158700 7.092401 5.635457 5.452394 5.610150 22 C 7.735630 6.735799 5.328653 5.425454 5.203747 23 C 6.499542 5.495834 4.172039 4.445591 4.184835 24 H 6.444575 5.554906 4.382561 4.895141 4.297508 25 H 8.514769 7.585684 6.207934 6.399403 5.942255 26 H 9.190621 8.143376 6.672391 6.438960 6.567529 27 H 8.057968 6.922930 5.551335 4.964844 5.814914 28 H 5.829845 4.609827 3.390158 2.765085 4.123184 29 C 1.503395 2.517172 3.951377 4.464543 4.473026 30 H 2.160314 3.243961 4.583260 4.922573 4.971860 31 H 2.163314 3.239246 4.597945 5.277005 4.947346 32 H 2.161604 2.667576 4.177960 4.599718 5.020269 33 H 1.089570 2.103239 2.808415 3.453108 2.615386 34 H 2.077828 1.092826 2.212186 2.558262 3.537488 6 7 8 9 10 6 H 0.000000 7 H 1.768044 0.000000 8 H 1.767082 1.771284 0.000000 9 Si 3.858538 3.012022 3.132946 0.000000 10 C 4.587018 3.813517 3.177137 1.892376 0.000000 11 H 5.632493 4.696151 4.219147 2.512790 1.096336 12 H 4.741764 4.364207 3.357272 2.490058 1.096303 13 H 4.316811 3.451287 2.692233 2.520464 1.095981 14 C 5.307923 4.734159 4.841901 1.896327 3.093797 15 H 6.218982 5.434338 5.585894 2.499630 3.322842 16 H 5.430510 4.926679 5.308505 2.518791 4.057538 17 H 5.544721 5.270534 5.049684 2.518359 3.292450 18 C 4.452452 2.981468 3.921513 1.895464 3.108388 19 C 4.830418 3.471745 4.786671 2.878228 4.426876 20 C 5.794252 4.308591 5.805377 4.192645 5.551768 21 C 6.364995 4.689719 6.094919 4.726218 5.682203 22 C 6.092208 4.341473 5.452056 4.209675 4.739211 23 C 5.180843 3.510648 4.351151 2.901706 3.355418 24 H 5.347899 3.768568 4.185890 3.032250 2.820664 25 H 6.831880 5.068330 6.045361 5.057278 5.265433 26 H 7.260706 5.593329 7.054593 5.813273 6.725647 27 H 6.353418 5.018352 6.606156 5.032379 6.529576 28 H 4.724156 3.704702 4.966686 2.992152 4.786771 29 C 4.310519 5.557040 4.407280 5.222072 5.398907 30 H 4.573387 6.039077 5.009073 6.065479 6.387941 31 H 4.850389 6.036581 4.638365 5.688531 5.497331 32 H 4.989229 6.060816 5.044703 5.207923 5.480878 33 H 2.305548 3.691068 2.493250 4.394972 4.612675 34 H 3.863063 4.375302 3.852353 3.010997 3.848085 11 12 13 14 15 11 H 0.000000 12 H 1.770096 0.000000 13 H 1.771031 1.765961 0.000000 14 C 3.283586 3.318918 4.060880 0.000000 15 H 3.140667 3.669000 4.319269 1.096408 0.000000 16 H 4.310746 4.313416 4.938276 1.096647 1.767046 17 H 3.539007 3.146008 4.321480 1.096188 1.769049 18 C 3.362639 4.053720 3.324439 3.080050 3.258820 19 C 4.694948 5.284263 4.685654 3.564110 3.786635 20 C 5.700507 6.496368 5.674268 4.861558 4.917156 21 C 5.688052 6.727322 5.627762 5.618823 5.520564 22 C 4.658705 5.826135 4.566338 5.335824 5.181118 23 C 3.359659 4.436600 3.262457 4.185178 4.122318 24 H 2.704983 3.908055 2.556358 4.418540 4.307704 25 H 5.071028 6.358391 4.956551 6.228702 5.991230 26 H 6.685377 7.783582 6.621820 6.656627 6.508484 27 H 6.705041 7.426795 6.693024 5.493643 5.580964 28 H 5.158215 5.481969 5.179542 3.299737 3.713509 29 C 6.338515 4.662445 5.683370 5.569191 6.541358 30 H 7.361179 5.709892 6.611802 6.420751 7.438197 31 H 6.396334 4.640334 5.695563 6.131146 7.018495 32 H 6.314550 4.701411 5.961619 5.172689 6.113738 33 H 5.694611 4.217669 4.534669 5.447852 6.419351 34 H 4.664825 3.440893 4.486747 2.961072 4.003082 16 17 18 19 20 16 H 0.000000 17 H 1.770220 0.000000 18 C 3.317963 4.046948 0.000000 19 C 3.349522 4.601782 1.408638 0.000000 20 C 4.603256 5.929494 2.447622 1.395058 0.000000 21 C 5.582538 6.682274 2.830907 2.417110 1.396605 22 C 5.572734 6.327691 2.446342 2.782528 2.412922 23 C 4.587236 5.101928 1.406531 2.403458 2.784576 24 H 5.039205 5.187286 2.163836 3.397291 3.872022 25 H 6.556087 7.180621 3.426056 3.869828 3.400239 26 H 6.569923 7.731070 3.917981 3.403436 2.158337 27 H 5.039889 6.547266 3.427919 2.154996 1.087298 28 H 2.787748 4.265960 2.167353 1.088988 2.140835 29 C 5.855340 4.942082 6.910610 7.498796 8.825841 30 H 6.574106 5.836523 7.648372 8.109368 9.395985 31 H 6.569859 5.453054 7.419225 8.160376 9.482894 32 H 5.416769 4.404491 6.977818 7.516996 8.884829 33 H 5.759397 5.219866 5.730682 6.355384 7.547870 34 H 3.152863 2.479565 4.710519 5.177085 6.559224 21 22 23 24 25 21 C 0.000000 22 C 1.395081 0.000000 23 C 2.418500 1.396936 0.000000 24 H 3.394640 2.142907 1.087641 0.000000 25 H 2.156079 1.087316 2.155752 2.460447 0.000000 26 H 1.087074 2.157400 3.405055 4.290608 2.486976 27 H 2.157435 3.399979 3.871858 4.959320 4.301217 28 H 3.394146 3.871299 3.398525 4.311018 4.958615 29 C 9.572443 9.139326 7.861969 7.752274 9.915541 30 H 10.204543 9.862326 8.641347 8.599819 10.663161 31 H 10.113858 9.547076 8.232531 7.980976 10.239771 32 H 9.702445 9.311904 8.013542 7.940832 10.131034 33 H 8.147771 7.686903 6.517165 6.425568 8.398714 34 H 7.417848 7.117355 5.864072 5.958945 8.007917 26 27 28 29 30 26 H 0.000000 27 H 2.487820 0.000000 28 H 4.289503 2.458391 0.000000 29 C 10.617899 9.396174 7.077625 0.000000 30 H 11.221273 9.884509 7.614202 1.098851 0.000000 31 H 11.166565 10.133395 7.846978 1.098948 1.760403 32 H 10.763328 9.423074 7.015929 1.095712 1.774037 33 H 9.139350 8.171285 6.128522 2.206363 2.574366 34 H 8.478975 7.108206 4.680127 2.702727 3.470512 31 32 33 34 31 H 0.000000 32 H 1.774390 0.000000 33 H 2.577739 3.108362 0.000000 34 H 3.476325 2.388840 3.054216 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2508539 0.2928478 0.2850582 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.3588941431 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000368 0.000096 -0.000166 Rot= 1.000000 0.000030 0.000045 0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941781931 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002416262 0.000663711 0.002406937 2 6 0.003690713 -0.000287768 -0.003564787 3 6 -0.001087150 -0.003816956 0.000568104 4 1 -0.000183260 0.003447314 0.000579830 5 6 0.000005413 -0.000021715 0.000024540 6 1 0.000001484 0.000004356 -0.000011552 7 1 -0.000003336 0.000004565 -0.000004908 8 1 -0.000000312 0.000001898 -0.000002219 9 14 -0.000009478 0.000005642 0.000006356 10 6 -0.000001661 0.000006676 0.000002736 11 1 -0.000001019 -0.000004365 0.000002643 12 1 0.000002378 -0.000005012 -0.000000099 13 1 0.000003895 -0.000004878 -0.000001646 14 6 0.000006354 -0.000000716 0.000004787 15 1 -0.000003709 -0.000000392 -0.000000534 16 1 -0.000001787 -0.000000165 -0.000000932 17 1 -0.000002648 0.000001940 0.000000643 18 6 0.000007285 -0.000001047 -0.000003781 19 6 -0.000010819 0.000000261 -0.000002784 20 6 0.000003388 -0.000003476 0.000005041 21 6 0.000007476 0.000008903 -0.000006356 22 6 -0.000006080 -0.000006054 -0.000003102 23 6 0.000003333 -0.000000514 0.000003689 24 1 0.000001181 0.000001122 -0.000000722 25 1 0.000003457 -0.000000157 -0.000001036 26 1 0.000000846 0.000000926 -0.000001070 27 1 -0.000000284 0.000002684 -0.000002823 28 1 0.000000933 0.000004174 -0.000002051 29 6 -0.000004688 -0.000000112 -0.000003354 30 1 -0.000001073 -0.000000733 0.000001219 31 1 0.000001392 -0.000001131 0.000001946 32 1 -0.000001505 -0.000000499 0.000002066 33 1 0.000000800 -0.000001492 0.000004792 34 1 -0.000005256 0.000003010 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003816956 RMS 0.000809345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002732004 RMS 0.000329242 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 23 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.04D-07 DEPred=-4.05D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.19D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00090 0.00108 0.00179 0.00240 0.00256 Eigenvalues --- 0.00338 0.01201 0.01269 0.01960 0.02016 Eigenvalues --- 0.02088 0.02135 0.02146 0.02345 0.02403 Eigenvalues --- 0.02496 0.02612 0.02678 0.02947 0.03156 Eigenvalues --- 0.03205 0.03596 0.03810 0.04284 0.04610 Eigenvalues --- 0.05197 0.05316 0.05345 0.05453 0.05504 Eigenvalues --- 0.07102 0.07158 0.08423 0.09151 0.11953 Eigenvalues --- 0.12188 0.12609 0.13318 0.13495 0.14202 Eigenvalues --- 0.14374 0.14552 0.15202 0.15273 0.15903 Eigenvalues --- 0.15920 0.15990 0.16007 0.16017 0.16085 Eigenvalues --- 0.16172 0.16260 0.16506 0.16701 0.17063 Eigenvalues --- 0.17293 0.18063 0.19000 0.19711 0.19809 Eigenvalues --- 0.19869 0.20913 0.21974 0.22013 0.23463 Eigenvalues --- 0.27683 0.32294 0.33112 0.33798 0.33839 Eigenvalues --- 0.33909 0.33964 0.34005 0.34010 0.34078 Eigenvalues --- 0.34102 0.34125 0.34245 0.34445 0.34509 Eigenvalues --- 0.34606 0.34942 0.35115 0.35125 0.35128 Eigenvalues --- 0.35152 0.35288 0.36094 0.41111 0.41379 Eigenvalues --- 0.43426 0.45585 0.45910 0.46359 0.59728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.08018452D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00043 -0.00043 Iteration 1 RMS(Cart)= 0.00024578 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52917 0.00001 0.00000 0.00002 0.00002 2.52919 R2 2.84100 0.00000 0.00000 0.00001 0.00001 2.84102 R3 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R4 2.85562 -0.00002 0.00000 -0.00005 -0.00005 2.85557 R5 2.06514 0.00000 0.00000 0.00001 0.00001 2.06515 R6 2.08709 0.00000 0.00000 0.00000 0.00000 2.08708 R7 2.91130 0.00001 0.00000 0.00006 0.00006 2.91137 R8 3.63256 0.00000 0.00000 0.00001 0.00001 3.63257 R9 2.07355 0.00000 0.00000 0.00001 0.00001 2.07356 R10 2.06930 -0.00001 0.00000 -0.00002 -0.00002 2.06929 R11 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R12 3.57607 0.00000 0.00000 -0.00002 -0.00002 3.57605 R13 3.58354 0.00000 0.00000 -0.00001 -0.00001 3.58353 R14 3.58191 0.00000 0.00000 0.00001 0.00001 3.58192 R15 2.07178 0.00000 0.00000 0.00000 0.00000 2.07177 R16 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R17 2.07110 0.00000 0.00000 0.00000 0.00000 2.07111 R18 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R19 2.07236 0.00000 0.00000 0.00000 0.00000 2.07237 R20 2.07149 0.00000 0.00000 0.00000 0.00000 2.07150 R21 2.66194 -0.00001 0.00000 -0.00001 -0.00001 2.66193 R22 2.65796 0.00000 0.00000 0.00000 0.00000 2.65796 R23 2.63628 0.00000 0.00000 0.00001 0.00001 2.63629 R24 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R25 2.63920 0.00000 0.00000 -0.00001 -0.00001 2.63919 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63632 0.00000 0.00000 0.00001 0.00001 2.63633 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63983 0.00000 0.00000 -0.00001 -0.00001 2.63982 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R32 2.07653 0.00000 0.00000 0.00000 0.00000 2.07652 R33 2.07671 0.00000 0.00000 -0.00001 -0.00001 2.07670 R34 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A1 2.17455 0.00000 0.00000 0.00001 0.00001 2.17456 A2 2.08923 -0.00001 0.00000 -0.00002 -0.00002 2.08921 A3 2.01933 0.00000 0.00000 0.00000 0.00000 2.01934 A4 2.22380 0.00001 0.00000 -0.00007 -0.00007 2.22373 A5 2.04350 0.00008 0.00000 0.00001 0.00001 2.04351 A6 2.01387 -0.00001 0.00000 0.00007 0.00007 2.01394 A7 1.86806 0.00000 0.00000 0.00005 0.00005 1.86811 A8 1.98755 0.00029 0.00000 -0.00003 -0.00003 1.98752 A9 1.94381 -0.00031 0.00000 0.00003 0.00003 1.94384 A10 1.85564 0.00093 0.00000 -0.00002 -0.00002 1.85562 A11 1.85013 -0.00096 0.00000 -0.00003 -0.00003 1.85010 A12 1.94904 0.00001 0.00000 0.00000 0.00000 1.94904 A13 1.94373 -0.00001 0.00000 -0.00010 -0.00010 1.94364 A14 1.93693 0.00000 0.00000 0.00000 0.00000 1.93693 A15 1.94823 0.00000 0.00000 -0.00001 -0.00001 1.94821 A16 1.87634 0.00001 0.00000 0.00004 0.00004 1.87638 A17 1.87302 0.00001 0.00000 0.00003 0.00003 1.87305 A18 1.88231 0.00000 0.00000 0.00004 0.00004 1.88235 A19 1.91813 0.00000 0.00000 -0.00004 -0.00004 1.91809 A20 1.91747 0.00000 0.00000 0.00001 0.00001 1.91748 A21 1.89597 0.00000 0.00000 -0.00005 -0.00005 1.89592 A22 1.91094 0.00000 0.00000 0.00010 0.00010 1.91104 A23 1.92500 0.00000 0.00000 0.00003 0.00003 1.92503 A24 1.89615 0.00000 0.00000 -0.00005 -0.00005 1.89610 A25 1.94872 0.00001 0.00000 0.00007 0.00007 1.94879 A26 1.91943 0.00000 0.00000 -0.00003 -0.00003 1.91940 A27 1.95909 -0.00001 0.00000 -0.00008 -0.00008 1.95901 A28 1.87909 0.00000 0.00000 0.00004 0.00004 1.87913 A29 1.88094 0.00000 0.00000 0.00001 0.00001 1.88095 A30 1.87315 0.00000 0.00000 -0.00001 -0.00001 1.87314 A31 1.92698 0.00000 0.00000 0.00001 0.00001 1.92699 A32 1.95154 0.00000 0.00000 -0.00003 -0.00003 1.95151 A33 1.95141 0.00000 0.00000 0.00004 0.00004 1.95145 A34 1.87387 0.00000 0.00000 0.00000 0.00000 1.87387 A35 1.87753 0.00000 0.00000 -0.00001 -0.00001 1.87752 A36 1.87904 0.00000 0.00000 -0.00001 -0.00001 1.87902 A37 2.10244 0.00000 0.00000 -0.00001 -0.00001 2.10243 A38 2.13445 0.00000 0.00000 0.00001 0.00001 2.13446 A39 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A40 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A41 2.09187 0.00000 0.00000 0.00001 0.00001 2.09188 A42 2.06870 0.00000 0.00000 -0.00001 -0.00001 2.06869 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09392 A45 2.09564 0.00000 0.00000 0.00000 0.00000 2.09565 A46 2.08761 0.00000 0.00000 0.00000 0.00000 2.08761 A47 2.09743 0.00000 0.00000 0.00001 0.00001 2.09744 A48 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A50 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09563 A51 2.09237 0.00000 0.00000 0.00001 0.00001 2.09238 A52 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A53 2.09104 0.00000 0.00000 -0.00001 -0.00001 2.09103 A54 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A55 1.94226 0.00000 0.00000 0.00000 0.00000 1.94226 A56 1.94637 0.00000 0.00000 -0.00001 -0.00001 1.94636 A57 1.94744 0.00000 0.00000 0.00000 0.00000 1.94744 A58 1.85788 0.00000 0.00000 0.00001 0.00001 1.85788 A59 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A60 1.88321 0.00000 0.00000 0.00001 0.00001 1.88321 D1 -3.10467 -0.00070 0.00000 -0.00001 -0.00001 -3.10468 D2 -0.03474 0.00070 0.00000 0.00003 0.00003 -0.03472 D3 0.05017 -0.00070 0.00000 0.00004 0.00004 0.05021 D4 3.12010 0.00070 0.00000 0.00008 0.00008 3.12017 D5 2.11816 0.00000 0.00000 0.00007 0.00007 2.11823 D6 -2.09329 0.00000 0.00000 0.00006 0.00006 -2.09323 D7 0.01413 0.00000 0.00000 0.00006 0.00006 0.01419 D8 -1.03620 0.00000 0.00000 0.00002 0.00002 -1.03618 D9 1.03553 0.00000 0.00000 0.00001 0.00001 1.03554 D10 -3.14023 0.00000 0.00000 0.00001 0.00001 -3.14022 D11 1.91986 0.00273 0.00000 0.00000 0.00000 1.91986 D12 -0.12557 0.00141 0.00000 0.00001 0.00001 -0.12556 D13 -2.34855 0.00142 0.00000 0.00001 0.00001 -2.34854 D14 -1.15110 0.00135 0.00000 -0.00003 -0.00003 -1.15114 D15 3.08665 0.00003 0.00000 -0.00002 -0.00003 3.08662 D16 0.86367 0.00004 0.00000 -0.00003 -0.00003 0.86365 D17 1.03070 0.00031 0.00000 0.00016 0.00015 1.03085 D18 3.12043 0.00031 0.00000 0.00015 0.00015 3.12058 D19 -1.06245 0.00031 0.00000 0.00019 0.00019 -1.06226 D20 -1.02192 -0.00046 0.00000 0.00012 0.00012 -1.02180 D21 1.06782 -0.00046 0.00000 0.00011 0.00011 1.06793 D22 -3.11506 -0.00045 0.00000 0.00015 0.00015 -3.11491 D23 -3.03223 0.00014 0.00000 0.00017 0.00017 -3.03206 D24 -0.94249 0.00014 0.00000 0.00016 0.00016 -0.94233 D25 1.15782 0.00014 0.00000 0.00020 0.00020 1.15802 D26 1.16349 0.00029 0.00000 0.00006 0.00006 1.16355 D27 -0.94021 0.00029 0.00000 -0.00005 -0.00005 -0.94026 D28 -3.01218 0.00029 0.00000 0.00004 0.00004 -3.01214 D29 -3.09390 -0.00043 0.00000 0.00012 0.00012 -3.09378 D30 1.08559 -0.00043 0.00000 0.00000 0.00000 1.08559 D31 -0.98638 -0.00042 0.00000 0.00009 0.00009 -0.98629 D32 -1.08021 0.00014 0.00000 0.00008 0.00008 -1.08014 D33 3.09928 0.00013 0.00000 -0.00004 -0.00004 3.09924 D34 1.02731 0.00014 0.00000 0.00005 0.00005 1.02736 D35 -3.08592 0.00000 0.00000 -0.00008 -0.00008 -3.08600 D36 -1.00112 0.00000 0.00000 0.00000 0.00000 -1.00112 D37 1.08292 0.00000 0.00000 -0.00008 -0.00008 1.08283 D38 -0.97828 0.00000 0.00000 -0.00002 -0.00002 -0.97831 D39 1.10652 0.00000 0.00000 0.00006 0.00006 1.10658 D40 -3.09263 0.00000 0.00000 -0.00003 -0.00003 -3.09266 D41 1.10734 0.00000 0.00000 -0.00001 -0.00001 1.10733 D42 -3.09104 0.00000 0.00000 0.00007 0.00007 -3.09097 D43 -1.00701 0.00000 0.00000 -0.00001 -0.00001 -1.00702 D44 -3.07578 0.00000 0.00000 0.00004 0.00004 -3.07574 D45 -0.99068 0.00000 0.00000 0.00003 0.00003 -0.99065 D46 1.11778 0.00000 0.00000 0.00002 0.00002 1.11780 D47 1.09936 0.00000 0.00000 0.00002 0.00002 1.09938 D48 -3.09873 0.00000 0.00000 0.00001 0.00001 -3.09872 D49 -0.99026 0.00000 0.00000 0.00000 0.00000 -0.99026 D50 -1.00392 0.00000 0.00000 -0.00005 -0.00005 -1.00396 D51 1.08118 0.00000 0.00000 -0.00006 -0.00006 1.08112 D52 -3.09354 0.00000 0.00000 -0.00007 -0.00007 -3.09361 D53 1.08082 0.00000 0.00000 0.00031 0.00031 1.08113 D54 -2.06115 0.00000 0.00000 0.00032 0.00032 -2.06084 D55 -3.09909 0.00000 0.00000 0.00024 0.00024 -3.09885 D56 0.04212 0.00000 0.00000 0.00025 0.00025 0.04237 D57 -1.00453 0.00000 0.00000 0.00035 0.00036 -1.00417 D58 2.13668 0.00000 0.00000 0.00036 0.00036 2.13705 D59 -3.14127 0.00000 0.00000 0.00001 0.00001 -3.14126 D60 0.00196 0.00000 0.00000 0.00005 0.00005 0.00202 D61 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D62 -3.13927 0.00000 0.00000 0.00004 0.00004 -3.13922 D63 -3.14064 0.00000 0.00000 -0.00004 -0.00004 -3.14067 D64 -0.00072 0.00000 0.00000 -0.00005 -0.00005 -0.00077 D65 0.00059 0.00000 0.00000 -0.00003 -0.00003 0.00056 D66 3.14051 0.00000 0.00000 -0.00004 -0.00004 3.14047 D67 -0.00103 0.00000 0.00000 -0.00002 -0.00002 -0.00105 D68 3.14153 0.00000 0.00000 0.00002 0.00002 3.14156 D69 3.13895 0.00000 0.00000 -0.00006 -0.00006 3.13889 D70 -0.00168 0.00000 0.00000 -0.00002 -0.00002 -0.00169 D71 0.00009 0.00000 0.00000 0.00006 0.00006 0.00015 D72 -3.14097 0.00000 0.00000 0.00001 0.00001 -3.14095 D73 3.14071 0.00000 0.00000 0.00002 0.00002 3.14072 D74 -0.00035 0.00000 0.00000 -0.00003 -0.00003 -0.00038 D75 0.00116 0.00000 0.00000 -0.00008 -0.00008 0.00108 D76 -3.14075 0.00000 0.00000 -0.00001 -0.00001 -3.14077 D77 -3.14097 0.00000 0.00000 -0.00004 -0.00004 -3.14101 D78 0.00030 0.00000 0.00000 0.00003 0.00003 0.00033 D79 -0.00152 0.00000 0.00000 0.00007 0.00007 -0.00145 D80 -3.14146 0.00000 0.00000 0.00008 0.00008 -3.14138 D81 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D82 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.309926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3384 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0928 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1044 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5406 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9223 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R10 R(5,7) 1.095 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8924 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8963 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8955 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.5926 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.7041 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4144 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.084 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.3865 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.032 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.8785 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 111.3719 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.3201 -DE/DX = 0.0009 ! ! A11 A(4,3,9) 106.0047 -DE/DX = -0.001 ! ! A12 A(5,3,9) 111.6719 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.3677 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.978 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.6252 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.5063 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.316 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8483 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9009 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.863 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6312 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4887 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2943 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.6413 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6534 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9751 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2476 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.664 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7699 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3238 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4076 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8151 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.8074 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3648 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5745 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.661 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.461 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2947 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2443 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6171 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8551 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5277 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9556 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9729 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0715 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6113 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1739 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2148 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0446 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0715 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.884 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5271 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8075 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6653 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.2833 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5189 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5801 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4485 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8755 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8999 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.8844 -DE/DX = -0.0007 ! ! D2 D(29,1,2,34) -1.9905 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) 2.8746 -DE/DX = -0.0007 ! ! D4 D(33,1,2,34) 178.7685 -DE/DX = 0.0007 ! ! D5 D(2,1,29,30) 121.3619 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.9369 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.8095 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.3698 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.3315 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.9221 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 110.0 -DE/DX = 0.0027 ! ! D12 D(1,2,3,5) -7.1948 -DE/DX = 0.0014 ! ! D13 D(1,2,3,9) -134.5617 -DE/DX = 0.0014 ! ! D14 D(34,2,3,4) -65.9534 -DE/DX = 0.0014 ! ! D15 D(34,2,3,5) 176.8518 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 49.4848 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.0546 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 178.7875 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -60.8737 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -58.5516 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 61.1813 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -178.4799 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -173.7338 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -54.0008 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 66.338 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 66.663 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -53.87 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -172.5851 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) -177.2673 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 62.1997 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -56.5154 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -61.8916 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 177.5754 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 58.8603 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -176.8103 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -57.3598 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.0466 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.0514 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.3991 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.1945 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.4457 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.1037 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.6973 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.2292 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.7619 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 64.0441 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.9888 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.5439 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.7378 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.5203 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.9469 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.247 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.9265 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.0953 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.5647 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.4135 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.5552 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.4229 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9813 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1124 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0394 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8668 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9452 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0411 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0337 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9378 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0591 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9966 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8484 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.096 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.005 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9642 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9493 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0199 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0667 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9518 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9641 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0174 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0871 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9923 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9313 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00955473 RMS(Int)= 0.00513254 Iteration 2 RMS(Cart)= 0.00011928 RMS(Int)= 0.00513236 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00513236 Iteration 1 RMS(Cart)= 0.00587078 RMS(Int)= 0.00312483 Iteration 2 RMS(Cart)= 0.00359451 RMS(Int)= 0.00347713 Iteration 3 RMS(Cart)= 0.00219620 RMS(Int)= 0.00397297 Iteration 4 RMS(Cart)= 0.00134017 RMS(Int)= 0.00434495 Iteration 5 RMS(Cart)= 0.00081717 RMS(Int)= 0.00459086 Iteration 6 RMS(Cart)= 0.00049805 RMS(Int)= 0.00474663 Iteration 7 RMS(Cart)= 0.00030346 RMS(Int)= 0.00484348 Iteration 8 RMS(Cart)= 0.00018487 RMS(Int)= 0.00490316 Iteration 9 RMS(Cart)= 0.00011261 RMS(Int)= 0.00493976 Iteration 10 RMS(Cart)= 0.00006859 RMS(Int)= 0.00496213 Iteration 11 RMS(Cart)= 0.00004178 RMS(Int)= 0.00497579 Iteration 12 RMS(Cart)= 0.00002545 RMS(Int)= 0.00498412 Iteration 13 RMS(Cart)= 0.00001550 RMS(Int)= 0.00498920 Iteration 14 RMS(Cart)= 0.00000944 RMS(Int)= 0.00499230 Iteration 15 RMS(Cart)= 0.00000575 RMS(Int)= 0.00499418 Iteration 16 RMS(Cart)= 0.00000350 RMS(Int)= 0.00499533 Iteration 17 RMS(Cart)= 0.00000213 RMS(Int)= 0.00499603 Iteration 18 RMS(Cart)= 0.00000130 RMS(Int)= 0.00499646 Iteration 19 RMS(Cart)= 0.00000079 RMS(Int)= 0.00499672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428290 -0.519308 0.433766 2 6 0 0.380652 0.434386 0.910805 3 6 0 1.420367 0.297544 1.998795 4 1 0 2.404700 0.470827 1.528683 5 6 0 1.453367 -1.085049 2.677679 6 1 0 1.663853 -1.881388 1.952707 7 1 0 2.231694 -1.125626 3.446861 8 1 0 0.495731 -1.323503 3.155609 9 14 0 1.253769 1.717271 3.284009 10 6 0 -0.371566 1.536623 4.236223 11 1 0 -0.522781 2.364204 4.939215 12 1 0 -1.216571 1.534790 3.537763 13 1 0 -0.416951 0.601371 4.805806 14 6 0 1.285903 3.394295 2.399360 15 1 0 1.258905 4.212103 3.129138 16 1 0 2.194956 3.521063 1.799197 17 1 0 0.426058 3.518679 1.730906 18 6 0 2.726235 1.632089 4.474557 19 6 0 4.041274 1.795102 3.996696 20 6 0 5.142450 1.736551 4.851210 21 6 0 4.954281 1.512836 6.216875 22 6 0 3.662245 1.349023 6.716956 23 6 0 2.565500 1.407710 5.853743 24 1 0 1.568196 1.277191 6.267648 25 1 0 3.507071 1.175239 7.779019 26 1 0 5.809771 1.467138 6.886041 27 1 0 6.146099 1.866053 4.453543 28 1 0 4.214620 1.973232 2.936451 29 6 0 -1.431510 -0.315556 -0.667278 30 1 0 -1.238140 -0.990157 -1.512924 31 1 0 -2.453924 -0.529757 -0.325796 32 1 0 -1.411269 0.712578 -1.045692 33 1 0 -0.390699 -1.521749 0.859134 34 1 0 0.307882 1.424825 0.454707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338464 0.000000 3 C 2.556188 1.511110 0.000000 4 H 3.194533 2.116570 1.104510 0.000000 5 C 2.982589 2.565393 1.540628 2.155453 0.000000 6 H 2.922244 2.845167 2.192978 2.502312 1.097289 7 H 4.064712 3.505935 2.186450 2.501600 1.095026 8 H 2.984790 2.853517 2.195670 3.083938 1.096514 9 Si 3.994433 2.835529 1.922279 2.441195 2.874104 10 C 4.323049 3.583178 3.122888 4.021734 3.554238 11 H 5.350013 4.557244 4.085705 4.877166 4.573517 12 H 3.804669 3.265413 3.294336 4.275749 3.838213 13 H 4.513400 3.979332 3.368585 4.326464 3.297124 14 C 4.703010 3.434580 3.125445 3.249069 4.491106 15 H 5.700693 4.468050 4.077685 4.227463 5.319911 16 H 5.007037 3.688972 3.321280 3.069382 4.747416 17 H 4.326409 3.191784 3.381734 3.639412 4.811035 18 C 5.559454 4.431318 3.100920 3.182781 3.497400 19 C 6.166682 4.977391 3.619868 3.243943 4.090518 20 C 7.458945 6.316419 4.905193 4.487374 5.127866 21 C 8.157575 7.087701 5.635395 5.437397 5.615275 22 C 7.726682 6.731776 5.328478 5.410252 5.207650 23 C 6.484777 5.491225 4.171861 4.428290 4.187849 24 H 6.422425 5.551247 4.382313 4.879318 4.298982 25 H 8.503605 7.582593 6.207711 6.385775 5.945610 26 H 9.191911 8.139125 6.672330 6.425608 6.572840 27 H 8.066669 6.916722 5.551446 4.949700 5.821034 28 H 5.833765 4.601152 3.390425 2.741322 4.128507 29 C 1.503417 2.517279 3.951840 4.489671 4.483678 30 H 2.160360 3.244113 4.588900 4.965493 4.981401 31 H 2.163385 3.239378 4.593286 5.295893 4.959448 32 H 2.161617 2.667630 4.178435 4.609497 5.030019 33 H 1.089606 2.103359 2.808668 3.497558 2.626479 34 H 2.078952 1.092836 2.211921 2.541688 3.543051 6 7 8 9 10 6 H 0.000000 7 H 1.768083 0.000000 8 H 1.767121 1.771314 0.000000 9 Si 3.858871 3.010801 3.136466 0.000000 10 C 4.586957 3.806261 3.178090 1.892369 0.000000 11 H 5.632553 4.689688 4.221114 2.512839 1.096337 12 H 4.741258 4.356216 3.353784 2.490034 1.096305 13 H 4.316713 3.441594 2.694676 2.520398 1.095984 14 C 5.308030 4.735131 4.842923 1.896324 3.093900 15 H 6.219213 5.434944 5.588029 2.499639 3.322991 16 H 5.430664 4.930301 5.310089 2.518763 4.057603 17 H 5.544552 5.270142 5.047906 2.518393 3.292623 18 C 4.453415 2.984246 3.930687 1.895473 3.108422 19 C 4.831832 3.479590 4.796249 2.878223 4.426888 20 C 5.795812 4.317031 5.816442 4.192652 5.551806 21 C 6.366380 4.695416 6.106950 4.726233 5.682269 22 C 6.093209 4.343257 5.463736 4.209690 4.739289 23 C 5.181623 3.510313 4.361583 2.901724 3.355495 24 H 5.348316 3.764385 4.195066 3.032265 2.820756 25 H 6.832740 5.068348 6.057046 5.057300 5.265531 26 H 7.262165 5.599376 7.067024 5.813291 6.725718 27 H 6.355157 5.028530 6.616990 5.032379 6.529602 28 H 4.725703 3.714221 4.974599 2.992149 4.786767 29 C 4.347117 5.567893 4.398259 5.191896 5.347745 30 H 4.607218 6.054550 4.991254 6.045688 6.339421 31 H 4.896383 6.045082 4.631487 5.641525 5.423851 32 H 5.017513 6.069037 5.043134 5.182484 5.445977 33 H 2.355086 3.705428 2.469586 4.367556 4.556176 34 H 3.874753 4.377082 3.857910 2.997528 3.843698 11 12 13 14 15 11 H 0.000000 12 H 1.770124 0.000000 13 H 1.771039 1.765955 0.000000 14 C 3.283792 3.319051 4.060926 0.000000 15 H 3.140942 3.669191 4.319386 1.096409 0.000000 16 H 4.310932 4.313515 4.938255 1.096651 1.767051 17 H 3.539259 3.146232 4.321615 1.096191 1.769046 18 C 3.362737 4.053735 3.324413 3.079995 3.258785 19 C 4.694978 5.284252 4.685661 3.563842 3.786308 20 C 5.700573 6.496384 5.674296 4.861341 4.916890 21 C 5.688185 6.727372 5.627790 5.618745 5.520504 22 C 4.658906 5.826202 4.566325 5.335895 5.181285 23 C 3.359869 4.436663 3.262418 4.185290 4.122534 24 H 2.705275 3.908139 2.556272 4.418763 4.308087 25 H 5.071275 6.358484 4.956538 6.228846 5.991510 26 H 6.685512 7.783638 6.621858 6.656547 6.508420 27 H 6.705072 7.426796 6.693066 5.493332 5.580562 28 H 5.158187 5.481938 5.179570 3.299284 3.712940 29 C 6.280101 4.599169 5.641342 5.527350 6.492364 30 H 7.307090 5.646704 6.567622 6.395325 7.405908 31 H 6.310679 4.551976 5.635782 6.067204 6.943118 32 H 6.271873 4.660687 5.936418 5.131737 6.066770 33 H 5.636057 4.147235 4.481578 5.417637 6.383664 34 H 4.656527 3.441117 4.487262 2.935475 3.978183 16 17 18 19 20 16 H 0.000000 17 H 1.770218 0.000000 18 C 3.317835 4.046931 0.000000 19 C 3.349154 4.601555 1.408635 0.000000 20 C 4.602932 5.929303 2.447627 1.395067 0.000000 21 C 5.582358 6.682224 2.830915 2.417115 1.396602 22 C 5.572706 6.327797 2.446343 2.782528 2.412922 23 C 4.587255 5.102077 1.406533 2.403456 2.784579 24 H 5.039329 5.187559 2.163834 3.397288 3.872028 25 H 6.556128 7.180809 3.426060 3.869828 3.400236 26 H 6.569739 7.731015 3.917992 3.403447 2.158342 27 H 5.039458 6.546968 3.427922 2.155002 1.087300 28 H 2.787144 4.265554 2.167358 1.088990 2.140838 29 C 5.827040 4.889090 6.893376 7.493924 8.825067 30 H 6.565622 5.798412 7.644761 8.123164 9.415363 31 H 6.522026 5.377188 7.385866 8.141038 9.467969 32 H 5.383850 4.354247 6.959712 7.505182 8.875427 33 H 5.744501 5.180057 5.721299 6.363032 7.561014 34 H 3.124566 2.454969 4.695805 5.159555 6.542129 21 22 23 24 25 21 C 0.000000 22 C 1.395088 0.000000 23 C 2.418509 1.396936 0.000000 24 H 3.394654 2.142914 1.087643 0.000000 25 H 2.156081 1.087317 2.155756 2.460462 0.000000 26 H 1.087077 2.157407 3.405064 4.290623 2.486974 27 H 2.157436 3.399983 3.871863 4.959327 4.301219 28 H 3.394148 3.871301 3.398529 4.311021 4.958617 29 C 9.566237 9.123820 7.840246 7.721935 9.897070 30 H 10.215715 9.859841 8.630482 8.576344 10.655804 31 H 10.092582 9.515130 8.193601 7.931961 10.204337 32 H 9.690485 9.295392 7.993754 7.917129 10.113340 33 H 8.153705 7.679959 6.501305 6.397136 8.387560 34 H 7.402658 7.104454 5.852070 5.949829 7.996415 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.289510 2.458387 0.000000 29 C 10.614461 9.402254 7.078432 0.000000 30 H 11.236278 9.913811 7.636178 1.098906 0.000000 31 H 11.148400 10.126321 7.834328 1.099009 1.760502 32 H 10.752914 9.417319 7.006949 1.095749 1.774144 33 H 9.148928 8.193089 6.143217 2.206383 2.574375 34 H 8.463724 7.090144 4.660730 2.704304 3.477628 31 32 33 34 31 H 0.000000 32 H 1.774479 0.000000 33 H 2.577790 3.108399 0.000000 34 H 3.472340 2.390392 3.055140 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2580417 0.2931417 0.2858298 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.8720923466 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006146 -0.005722 -0.003735 Rot= 1.000000 0.000045 0.000212 -0.000293 Ang= 0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942188512 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001931790 0.000635333 0.002044044 2 6 0.002080531 -0.000765710 -0.001211709 3 6 -0.001729643 -0.000263240 0.000513763 4 1 0.000167192 0.000045399 0.000433750 5 6 0.001163218 0.000602271 -0.001647642 6 1 -0.000135327 -0.000129761 -0.000106708 7 1 -0.000015007 0.000020708 -0.000026601 8 1 0.000049752 0.000369591 -0.000114247 9 14 -0.001051312 -0.000105594 0.000921974 10 6 0.000006769 0.000257396 0.000175249 11 1 -0.000082174 -0.000026305 0.000056507 12 1 0.000050784 -0.000003896 -0.000022761 13 1 0.000015919 -0.000009133 0.000015595 14 6 0.000059351 -0.000042951 -0.000075510 15 1 0.000034160 -0.000047335 0.000019716 16 1 0.000016509 0.000058602 -0.000026094 17 1 0.000027414 0.000030712 0.000071398 18 6 0.000041143 0.000023884 -0.000046744 19 6 -0.000002205 -0.000013022 0.000034619 20 6 0.000017139 0.000000258 -0.000007666 21 6 0.000009131 0.000002380 -0.000016232 22 6 -0.000009749 -0.000001449 -0.000012409 23 6 -0.000010051 -0.000022508 0.000024940 24 1 0.000010366 0.000007483 -0.000008096 25 1 0.000001308 0.000001316 -0.000002819 26 1 -0.000000733 0.000002938 -0.000004845 27 1 -0.000001897 0.000001626 -0.000000943 28 1 0.000027724 0.000017599 -0.000004488 29 6 0.000034253 -0.000077057 -0.000057049 30 1 -0.000042340 0.000054441 -0.000007817 31 1 0.000029149 0.000003199 0.000001388 32 1 -0.000008814 -0.000019807 0.000006685 33 1 0.000333079 -0.000117722 -0.000125302 34 1 0.000846148 -0.000489645 -0.000793946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080531 RMS 0.000511885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680180 RMS 0.000299610 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 24 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00090 0.00108 0.00179 0.00240 0.00256 Eigenvalues --- 0.00338 0.01200 0.01269 0.01959 0.02016 Eigenvalues --- 0.02088 0.02135 0.02145 0.02345 0.02400 Eigenvalues --- 0.02495 0.02612 0.02678 0.02947 0.03154 Eigenvalues --- 0.03205 0.03576 0.03785 0.04296 0.04630 Eigenvalues --- 0.05194 0.05315 0.05346 0.05454 0.05504 Eigenvalues --- 0.07102 0.07158 0.08424 0.09153 0.11957 Eigenvalues --- 0.12191 0.12626 0.13326 0.13500 0.14203 Eigenvalues --- 0.14373 0.14550 0.15199 0.15280 0.15901 Eigenvalues --- 0.15920 0.15991 0.16007 0.16017 0.16086 Eigenvalues --- 0.16172 0.16259 0.16504 0.16705 0.17065 Eigenvalues --- 0.17298 0.18060 0.18996 0.19710 0.19809 Eigenvalues --- 0.19868 0.20919 0.21974 0.22013 0.23463 Eigenvalues --- 0.27680 0.32297 0.33113 0.33798 0.33839 Eigenvalues --- 0.33909 0.33964 0.34005 0.34011 0.34078 Eigenvalues --- 0.34102 0.34125 0.34245 0.34445 0.34509 Eigenvalues --- 0.34606 0.34942 0.35115 0.35125 0.35128 Eigenvalues --- 0.35152 0.35291 0.36093 0.41111 0.41380 Eigenvalues --- 0.43426 0.45585 0.45910 0.46359 0.59729 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.04753785D-04 EMin= 9.04636512D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01847497 RMS(Int)= 0.00031589 Iteration 2 RMS(Cart)= 0.00035746 RMS(Int)= 0.00003486 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003486 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52933 -0.00005 0.00000 0.00009 0.00009 2.52942 R2 2.84105 0.00003 0.00000 -0.00009 -0.00009 2.84095 R3 2.05906 0.00007 0.00000 -0.00008 -0.00008 2.05898 R4 2.85558 -0.00089 0.00000 -0.00247 -0.00247 2.85311 R5 2.06516 -0.00017 0.00000 -0.00018 -0.00018 2.06498 R6 2.08722 -0.00003 0.00000 -0.00044 -0.00044 2.08678 R7 2.91137 -0.00159 0.00000 -0.00209 -0.00209 2.90927 R8 3.63258 0.00090 0.00000 0.00202 0.00202 3.63460 R9 2.07358 0.00014 0.00000 0.00012 0.00012 2.07369 R10 2.06930 -0.00003 0.00000 -0.00002 -0.00002 2.06928 R11 2.07211 -0.00017 0.00000 0.00005 0.00005 2.07216 R12 3.57606 0.00010 0.00000 -0.00014 -0.00014 3.57592 R13 3.58353 0.00001 0.00000 -0.00015 -0.00015 3.58338 R14 3.58192 0.00003 0.00000 0.00006 0.00006 3.58199 R15 2.07178 0.00003 0.00000 -0.00001 -0.00001 2.07177 R16 2.07172 -0.00002 0.00000 -0.00007 -0.00007 2.07164 R17 2.07111 0.00001 0.00000 -0.00002 -0.00002 2.07109 R18 2.07191 -0.00002 0.00000 -0.00001 -0.00001 2.07190 R19 2.07237 0.00004 0.00000 0.00002 0.00002 2.07239 R20 2.07150 -0.00006 0.00000 -0.00004 -0.00004 2.07146 R21 2.66193 0.00003 0.00000 0.00007 0.00007 2.66200 R22 2.65796 0.00001 0.00000 0.00001 0.00001 2.65797 R23 2.63629 -0.00001 0.00000 -0.00006 -0.00006 2.63623 R24 2.05789 0.00001 0.00000 0.00000 0.00000 2.05789 R25 2.63919 -0.00002 0.00000 0.00003 0.00003 2.63923 R26 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R27 2.63633 0.00001 0.00000 -0.00005 -0.00005 2.63629 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63983 -0.00001 0.00000 0.00002 0.00002 2.63985 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05535 -0.00001 0.00000 -0.00003 -0.00003 2.05532 R32 2.07663 -0.00003 0.00000 -0.00006 -0.00006 2.07657 R33 2.07683 -0.00003 0.00000 -0.00008 -0.00008 2.07675 R34 2.07067 -0.00002 0.00000 -0.00006 -0.00006 2.07060 A1 2.17457 0.00010 0.00000 0.00002 0.00002 2.17459 A2 2.08925 -0.00018 0.00000 -0.00042 -0.00042 2.08883 A3 2.01929 0.00008 0.00000 0.00044 0.00044 2.01973 A4 2.22425 -0.00058 0.00000 0.00043 0.00032 2.22457 A5 2.04516 0.00028 0.00000 0.00062 0.00051 2.04567 A6 2.01349 0.00031 0.00000 -0.00167 -0.00178 2.01171 A7 1.86766 0.00028 0.00000 0.00089 0.00053 1.86820 A8 1.99684 -0.00057 0.00000 -0.00681 -0.00685 1.98999 A9 1.93357 0.00031 0.00000 0.00607 0.00602 1.93959 A10 1.88521 -0.00049 0.00000 -0.02398 -0.02401 1.86120 A11 1.81928 0.00020 0.00000 0.02686 0.02684 1.84612 A12 1.94985 0.00031 0.00000 -0.00079 -0.00072 1.94913 A13 1.94363 0.00013 0.00000 -0.00081 -0.00081 1.94282 A14 1.93693 0.00007 0.00000 -0.00004 -0.00004 1.93689 A15 1.94821 -0.00054 0.00000 0.00100 0.00100 1.94921 A16 1.87639 0.00003 0.00000 0.00185 0.00185 1.87824 A17 1.87306 0.00015 0.00000 -0.00046 -0.00046 1.87260 A18 1.88235 0.00018 0.00000 -0.00154 -0.00154 1.88081 A19 1.91809 0.00026 0.00000 0.00028 0.00028 1.91838 A20 1.91748 -0.00005 0.00000 -0.00050 -0.00050 1.91698 A21 1.89592 -0.00013 0.00000 0.00018 0.00018 1.89610 A22 1.91104 -0.00006 0.00000 -0.00083 -0.00083 1.91021 A23 1.92503 -0.00004 0.00000 0.00004 0.00004 1.92506 A24 1.89610 0.00002 0.00000 0.00084 0.00084 1.89694 A25 1.94879 0.00016 0.00000 -0.00073 -0.00073 1.94806 A26 1.91940 -0.00009 0.00000 -0.00076 -0.00076 1.91864 A27 1.95901 -0.00003 0.00000 0.00120 0.00120 1.96021 A28 1.87913 -0.00002 0.00000 0.00010 0.00010 1.87924 A29 1.88095 -0.00006 0.00000 -0.00012 -0.00012 1.88083 A30 1.87314 0.00004 0.00000 0.00032 0.00032 1.87346 A31 1.92699 -0.00009 0.00000 0.00016 0.00016 1.92715 A32 1.95151 0.00009 0.00000 0.00065 0.00065 1.95216 A33 1.95145 0.00003 0.00000 -0.00145 -0.00145 1.95000 A34 1.87387 -0.00002 0.00000 -0.00007 -0.00007 1.87380 A35 1.87752 0.00001 0.00000 0.00049 0.00049 1.87800 A36 1.87903 -0.00003 0.00000 0.00028 0.00028 1.87931 A37 2.10243 0.00005 0.00000 0.00009 0.00009 2.10252 A38 2.13446 -0.00003 0.00000 -0.00005 -0.00005 2.13441 A39 2.04630 -0.00002 0.00000 -0.00004 -0.00004 2.04626 A40 2.12262 0.00001 0.00000 0.00003 0.00003 2.12265 A41 2.09188 0.00002 0.00000 -0.00002 -0.00002 2.09185 A42 2.06869 -0.00004 0.00000 -0.00001 -0.00001 2.06868 A43 2.09362 -0.00001 0.00000 -0.00001 -0.00001 2.09361 A44 2.09392 0.00000 0.00000 0.00003 0.00003 2.09395 A45 2.09565 0.00000 0.00000 -0.00002 -0.00002 2.09563 A46 2.08761 0.00000 0.00000 0.00001 0.00001 2.08761 A47 2.09744 0.00000 0.00000 -0.00003 -0.00003 2.09741 A48 2.09814 0.00000 0.00000 0.00002 0.00002 2.09816 A49 2.09518 0.00001 0.00000 0.00001 0.00001 2.09519 A50 2.09563 0.00000 0.00000 0.00003 0.00003 2.09567 A51 2.09238 -0.00001 0.00000 -0.00004 -0.00004 2.09233 A52 2.12105 0.00000 0.00000 0.00001 0.00001 2.12105 A53 2.09103 0.00000 0.00000 0.00005 0.00005 2.09108 A54 2.07111 0.00001 0.00000 -0.00005 -0.00005 2.07105 A55 1.94224 0.00009 0.00000 0.00043 0.00043 1.94266 A56 1.94638 -0.00003 0.00000 0.00004 0.00004 1.94642 A57 1.94739 -0.00001 0.00000 0.00005 0.00005 1.94744 A58 1.85789 -0.00002 0.00000 -0.00014 -0.00014 1.85774 A59 1.88283 -0.00004 0.00000 -0.00019 -0.00019 1.88264 A60 1.88322 0.00000 0.00000 -0.00021 -0.00021 1.88301 D1 -3.12703 -0.00033 0.00000 0.01273 0.01274 -3.11430 D2 -0.01236 0.00018 0.00000 -0.01657 -0.01658 -0.02893 D3 0.02786 -0.00047 0.00000 0.00909 0.00910 0.03696 D4 -3.14065 0.00004 0.00000 -0.02021 -0.02021 3.12232 D5 2.11824 -0.00008 0.00000 -0.00351 -0.00351 2.11472 D6 -2.09322 -0.00006 0.00000 -0.00338 -0.00338 -2.09661 D7 0.01419 -0.00009 0.00000 -0.00360 -0.00360 0.01059 D8 -1.03618 0.00006 0.00000 -0.00001 -0.00001 -1.03619 D9 1.03555 0.00008 0.00000 0.00012 0.00012 1.03567 D10 -3.14022 0.00005 0.00000 -0.00009 -0.00009 -3.14032 D11 2.00712 0.00092 0.00000 0.00000 0.00000 2.00713 D12 -0.08034 0.00168 0.00000 0.03365 0.03366 -0.04669 D13 -2.30333 0.00146 0.00000 0.03512 0.03514 -2.26819 D14 -1.10797 0.00042 0.00000 0.02881 0.02880 -1.07917 D15 3.08775 0.00118 0.00000 0.06246 0.06245 -3.13298 D16 0.86477 0.00096 0.00000 0.06393 0.06393 0.92870 D17 1.04105 -0.00032 0.00000 -0.02398 -0.02393 1.01712 D18 3.13078 -0.00015 0.00000 -0.02222 -0.02216 3.10861 D19 -1.05206 -0.00024 0.00000 -0.02353 -0.02347 -1.07553 D20 -1.03656 0.00002 0.00000 -0.00408 -0.00415 -1.04071 D21 1.05317 0.00019 0.00000 -0.00232 -0.00238 1.05078 D22 -3.12967 0.00010 0.00000 -0.00363 -0.00369 -3.13336 D23 -3.02752 -0.00010 0.00000 -0.02199 -0.02198 -3.04950 D24 -0.93779 0.00007 0.00000 -0.02023 -0.02021 -0.95801 D25 1.16255 -0.00002 0.00000 -0.02154 -0.02152 1.14103 D26 1.17269 -0.00029 0.00000 -0.00417 -0.00422 1.16847 D27 -0.93111 -0.00035 0.00000 -0.00300 -0.00306 -0.93417 D28 -3.00300 -0.00027 0.00000 -0.00384 -0.00390 -3.00689 D29 -3.10723 0.00028 0.00000 0.01400 0.01405 -3.09318 D30 1.07215 0.00023 0.00000 0.01516 0.01522 1.08737 D31 -0.99973 0.00031 0.00000 0.01432 0.01438 -0.98535 D32 -1.07581 -0.00003 0.00000 0.00068 0.00068 -1.07514 D33 3.10357 -0.00009 0.00000 0.00184 0.00184 3.10541 D34 1.03169 0.00000 0.00000 0.00100 0.00100 1.03269 D35 -3.08600 -0.00003 0.00000 0.00395 0.00395 -3.08205 D36 -1.00111 -0.00001 0.00000 0.00311 0.00311 -0.99800 D37 1.08283 -0.00005 0.00000 0.00378 0.00378 1.08661 D38 -0.97831 0.00004 0.00000 0.00299 0.00299 -0.97532 D39 1.10658 0.00006 0.00000 0.00215 0.00215 1.10873 D40 -3.09266 0.00002 0.00000 0.00281 0.00281 -3.08984 D41 1.10733 0.00000 0.00000 0.00353 0.00353 1.11086 D42 -3.09097 0.00001 0.00000 0.00269 0.00269 -3.08828 D43 -1.00702 -0.00002 0.00000 0.00335 0.00335 -1.00367 D44 -3.07574 0.00016 0.00000 0.00146 0.00146 -3.07428 D45 -0.99065 0.00013 0.00000 0.00190 0.00190 -0.98875 D46 1.11780 0.00018 0.00000 0.00169 0.00169 1.11949 D47 1.09938 -0.00009 0.00000 0.00195 0.00195 1.10133 D48 -3.09872 -0.00012 0.00000 0.00239 0.00239 -3.09633 D49 -0.99026 -0.00007 0.00000 0.00218 0.00218 -0.98808 D50 -1.00396 -0.00002 0.00000 0.00189 0.00189 -1.00207 D51 1.08112 -0.00004 0.00000 0.00233 0.00233 1.08345 D52 -3.09361 0.00001 0.00000 0.00212 0.00212 -3.09149 D53 1.08113 -0.00010 0.00000 -0.00099 -0.00099 1.08014 D54 -2.06084 -0.00010 0.00000 -0.00064 -0.00064 -2.06147 D55 -3.09885 0.00011 0.00000 -0.00050 -0.00050 -3.09935 D56 0.04237 0.00011 0.00000 -0.00016 -0.00016 0.04222 D57 -1.00418 0.00002 0.00000 -0.00098 -0.00098 -1.00515 D58 2.13705 0.00002 0.00000 -0.00063 -0.00063 2.13642 D59 -3.14126 0.00000 0.00000 0.00038 0.00038 -3.14087 D60 0.00202 0.00001 0.00000 0.00021 0.00021 0.00223 D61 0.00069 0.00000 0.00000 0.00005 0.00005 0.00074 D62 -3.13922 0.00001 0.00000 -0.00012 -0.00012 -3.13934 D63 -3.14067 0.00000 0.00000 -0.00027 -0.00027 -3.14094 D64 -0.00077 -0.00001 0.00000 -0.00030 -0.00030 -0.00107 D65 0.00056 0.00000 0.00000 0.00007 0.00007 0.00063 D66 3.14047 0.00000 0.00000 0.00003 0.00003 3.14050 D67 -0.00105 0.00000 0.00000 0.00010 0.00010 -0.00095 D68 3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14148 D69 3.13889 -0.00001 0.00000 0.00027 0.00027 3.13915 D70 -0.00169 0.00000 0.00000 0.00009 0.00009 -0.00160 D71 0.00015 0.00000 0.00000 -0.00037 -0.00037 -0.00022 D72 -3.14095 0.00000 0.00000 -0.00010 -0.00010 -3.14106 D73 3.14072 0.00000 0.00000 -0.00019 -0.00019 3.14053 D74 -0.00038 0.00000 0.00000 0.00007 0.00007 -0.00030 D75 0.00108 0.00000 0.00000 0.00049 0.00049 0.00157 D76 -3.14077 0.00000 0.00000 0.00012 0.00012 -3.14065 D77 -3.14101 0.00000 0.00000 0.00022 0.00022 -3.14078 D78 0.00033 0.00000 0.00000 -0.00014 -0.00014 0.00019 D79 -0.00145 0.00000 0.00000 -0.00034 -0.00034 -0.00179 D80 -3.14138 0.00000 0.00000 -0.00031 -0.00031 3.14150 D81 3.14039 0.00000 0.00000 0.00003 0.00003 3.14042 D82 0.00047 0.00000 0.00000 0.00006 0.00006 0.00053 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.090113 0.001800 NO RMS Displacement 0.018499 0.001200 NO Predicted change in Energy=-1.550666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441503 -0.514051 0.451460 2 6 0 0.385363 0.436041 0.904481 3 6 0 1.424044 0.306884 1.992581 4 1 0 2.410271 0.451440 1.517309 5 6 0 1.457687 -1.077309 2.665637 6 1 0 1.648040 -1.872301 1.933563 7 1 0 2.248501 -1.126548 3.421448 8 1 0 0.507225 -1.310472 3.160270 9 14 0 1.254011 1.721253 3.284834 10 6 0 -0.371600 1.534057 4.235168 11 1 0 -0.525672 2.360710 4.938626 12 1 0 -1.215383 1.530997 3.535298 13 1 0 -0.415628 0.598312 4.804029 14 6 0 1.282124 3.401765 2.406867 15 1 0 1.254731 4.216725 3.139797 16 1 0 2.189732 3.532927 1.805441 17 1 0 0.420540 3.525999 1.740663 18 6 0 2.725882 1.633679 4.475995 19 6 0 4.041076 1.800195 3.999661 20 6 0 5.141759 1.739527 4.854612 21 6 0 4.952985 1.509964 6.219239 22 6 0 3.660831 1.342910 6.717870 23 6 0 2.564559 1.403614 5.854179 24 1 0 1.567193 1.270194 6.266967 25 1 0 3.505154 1.164682 7.779125 26 1 0 5.808120 1.462503 6.888732 27 1 0 6.145516 1.871758 4.458128 28 1 0 4.214897 1.982647 2.940231 29 6 0 -1.432425 -0.322861 -0.662827 30 1 0 -1.246651 -1.025241 -1.487249 31 1 0 -2.461321 -0.506857 -0.323339 32 1 0 -1.389205 0.693210 -1.070652 33 1 0 -0.426499 -1.504048 0.906245 34 1 0 0.349521 1.408325 0.407021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338510 0.000000 3 C 2.555240 1.509802 0.000000 4 H 3.193872 2.115667 1.104275 0.000000 5 C 2.970987 2.557690 1.539522 2.136153 0.000000 6 H 2.899597 2.825209 2.191462 2.480734 1.097351 7 H 4.053653 3.499727 2.185433 2.478298 1.095017 8 H 2.978595 2.855476 2.195426 3.070056 1.096542 9 Si 3.987400 2.841197 1.923348 2.464449 2.873471 10 C 4.303031 3.587772 3.124017 4.037031 3.553723 11 H 5.329728 4.561651 4.086413 4.895966 4.573857 12 H 3.780366 3.268412 3.293175 4.287550 3.834694 13 H 4.492536 3.984268 3.372472 4.337027 3.299960 14 C 4.704054 3.443379 3.125710 3.281531 4.489976 15 H 5.699527 4.477277 4.078189 4.259708 5.319099 16 H 5.013451 3.695697 3.320941 3.102776 4.746588 17 H 4.327490 3.201293 3.381299 3.669036 4.808502 18 C 5.553554 4.434871 3.102018 3.201738 3.497881 19 C 6.167575 4.980492 3.620388 3.262015 4.090666 20 C 7.459167 6.318695 4.905618 4.500865 5.128212 21 C 8.152571 7.089650 5.636086 5.449222 5.615975 22 C 7.716563 6.733989 5.329627 5.422588 5.208829 23 C 6.473270 5.494052 4.173192 4.442847 4.188908 24 H 6.406131 5.554169 4.383929 4.892892 4.300272 25 H 8.490519 7.584507 6.208939 6.396704 5.946966 26 H 9.187112 8.140711 6.672921 6.435823 6.573541 27 H 8.070582 6.918746 5.551581 4.961631 5.821148 28 H 5.840337 4.604519 3.390440 2.761517 4.128067 29 C 1.503368 2.517288 3.950593 4.485403 4.472204 30 H 2.160595 3.243329 4.584363 4.957925 4.956069 31 H 2.163337 3.240402 4.595837 5.295160 4.961654 32 H 2.161584 2.667654 4.176962 4.603478 5.019900 33 H 1.089563 2.103109 2.807866 3.499228 2.612991 34 H 2.079236 1.092743 2.209473 2.528845 3.536630 6 7 8 9 10 6 H 0.000000 7 H 1.769323 0.000000 8 H 1.766896 1.770334 0.000000 9 Si 3.859381 3.019543 3.124830 0.000000 10 C 4.580350 3.821764 3.165294 1.892297 0.000000 11 H 5.627949 4.707316 4.207969 2.512211 1.096334 12 H 4.727281 4.367379 3.343946 2.489345 1.096265 13 H 4.313030 3.461828 2.682733 2.521239 1.095974 14 C 5.307889 4.740134 4.834590 1.896243 3.092866 15 H 6.219802 5.442193 5.577553 2.499684 3.322876 16 H 5.433814 4.932102 5.303292 2.519194 4.057028 17 H 5.539459 5.273771 5.041255 2.517190 3.289053 18 C 4.462914 2.993127 3.914281 1.895505 3.108427 19 C 4.845886 3.480442 4.782147 2.878357 4.426963 20 C 5.812392 4.317323 5.801051 4.192746 5.551851 21 C 6.381959 4.700326 6.089083 4.726287 5.682282 22 C 6.105613 4.354228 5.444464 4.209711 4.739288 23 C 5.190651 3.524172 4.342354 2.901717 3.355480 24 H 5.353523 3.782265 4.175516 3.032269 2.820771 25 H 6.844175 5.081167 6.037200 5.057278 5.265481 26 H 7.278797 5.603225 7.049135 5.813341 6.725731 27 H 6.373280 5.025064 6.603132 5.032503 6.529667 28 H 4.739490 3.710172 4.963857 2.992311 4.786862 29 C 4.316395 5.556656 4.399283 5.194167 5.344515 30 H 4.560559 6.026745 4.975628 6.047257 6.329437 31 H 4.883123 6.048956 4.646891 5.638003 5.414079 32 H 4.983173 6.059983 5.050930 5.197473 5.467565 33 H 2.344079 3.691122 2.447436 4.345614 4.507196 34 H 3.844345 4.372468 3.872610 3.032793 3.897503 11 12 13 14 15 11 H 0.000000 12 H 1.770157 0.000000 13 H 1.770953 1.766122 0.000000 14 C 3.280506 3.318233 4.060554 0.000000 15 H 3.138537 3.670289 4.318875 1.096402 0.000000 16 H 4.308637 4.312184 4.938765 1.096663 1.767007 17 H 3.532730 3.142768 4.319113 1.096170 1.769337 18 C 3.363809 4.053274 3.323955 3.080886 3.259117 19 C 4.695851 5.283792 4.685482 3.565647 3.787176 20 C 5.701990 6.495947 5.673577 4.863257 4.917935 21 C 5.690292 6.727016 5.626361 5.620348 5.521467 22 C 4.661377 5.825943 4.564508 5.336842 5.181770 23 C 3.362112 4.436372 3.260804 4.185834 4.122755 24 H 2.708099 3.908039 2.554054 4.418737 4.308001 25 H 5.074098 6.358280 4.954241 6.229571 5.991889 26 H 6.687795 7.783303 6.620261 6.658265 6.509501 27 H 6.706318 7.426343 6.692527 5.495559 5.581813 28 H 5.158440 5.481426 5.179951 3.301444 3.713962 29 C 6.276944 4.594361 5.636395 5.537566 6.502969 30 H 7.299064 5.635717 6.550321 6.415389 7.425946 31 H 6.297456 4.538093 5.629934 6.061743 6.936468 32 H 6.295845 4.684749 5.955564 5.154164 6.093721 33 H 5.586258 4.092157 4.428629 5.407241 6.367302 34 H 4.712583 3.500013 4.535995 2.973707 4.021764 16 17 18 19 20 16 H 0.000000 17 H 1.770391 0.000000 18 C 3.320612 4.046915 0.000000 19 C 3.353273 4.603232 1.408672 0.000000 20 C 4.607406 5.931110 2.447654 1.395035 0.000000 21 C 5.586552 6.683195 2.830935 2.417093 1.396618 22 C 5.576044 6.327555 2.446360 2.782509 2.412920 23 C 4.589853 5.101210 1.406537 2.403459 2.784588 24 H 5.041104 5.185643 2.163854 3.397304 3.872020 25 H 6.559254 7.180089 3.426060 3.869810 3.400249 26 H 6.574134 7.732182 3.918008 3.403412 2.158338 27 H 5.044250 6.549540 3.427958 2.154989 1.087296 28 H 2.791489 4.268260 2.167375 1.088988 2.140802 29 C 5.837762 4.901425 6.893987 7.497025 8.826974 30 H 6.589948 5.823463 7.642719 8.127074 9.416736 31 H 6.517963 5.369279 7.383941 8.141989 9.469120 32 H 5.398582 4.382164 6.970203 7.511421 8.880148 33 H 5.746680 5.168665 5.703153 6.359754 7.557504 34 H 3.139408 2.503635 4.717460 5.166063 6.546472 21 22 23 24 25 21 C 0.000000 22 C 1.395063 0.000000 23 C 2.418503 1.396947 0.000000 24 H 3.394607 2.142877 1.087628 0.000000 25 H 2.156079 1.087319 2.155742 2.460375 0.000000 26 H 1.087073 2.157393 3.405063 4.290575 2.486996 27 H 2.157438 3.399967 3.871869 4.959317 4.301220 28 H 3.394127 3.871280 3.398527 4.311044 4.958598 29 C 9.565330 9.120896 7.837600 7.717356 9.892372 30 H 10.210421 9.849645 8.620976 8.562395 10.641480 31 H 10.091820 9.512151 8.189695 7.925842 10.200136 32 H 9.697060 9.305163 8.005636 7.931826 10.124010 33 H 8.139473 7.654177 6.471706 6.356773 8.355626 34 H 7.415126 7.127122 5.880301 5.986717 8.022798 26 27 28 29 30 26 H 0.000000 27 H 2.487803 0.000000 28 H 4.289472 2.458372 0.000000 29 C 10.613155 9.405622 7.084465 0.000000 30 H 11.230125 9.918883 7.647122 1.098872 0.000000 31 H 11.147915 10.129061 7.837117 1.098969 1.760350 32 H 10.758490 9.419575 7.011119 1.095715 1.773964 33 H 9.135702 8.197763 6.151154 2.206598 2.575018 34 H 8.474185 7.086592 4.657052 2.704979 3.472501 31 32 33 34 31 H 0.000000 32 H 1.774280 0.000000 33 H 2.578132 3.108515 0.000000 34 H 3.478819 2.391250 3.055053 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578349 0.2931691 0.2858746 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.8530864502 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001444 0.005860 0.000688 Rot= 1.000000 -0.000440 -0.000153 -0.000304 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942341879 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001957982 0.000750566 0.001991494 2 6 0.003045362 -0.000492865 -0.002881732 3 6 -0.000854764 -0.003008730 0.000357216 4 1 -0.000177248 0.002857343 0.000549610 5 6 0.000004329 -0.000138329 0.000105388 6 1 -0.000012027 0.000020059 -0.000059434 7 1 -0.000015235 0.000013572 -0.000014444 8 1 0.000008771 0.000002314 0.000007122 9 14 -0.000055306 0.000024147 0.000005131 10 6 -0.000013891 0.000009249 -0.000007313 11 1 0.000000925 -0.000004006 0.000008300 12 1 0.000010184 -0.000010388 -0.000002400 13 1 0.000016178 -0.000003187 -0.000003079 14 6 0.000022716 -0.000017052 0.000015083 15 1 -0.000005508 0.000002715 -0.000005896 16 1 0.000000383 -0.000000863 -0.000004692 17 1 0.000004089 0.000007175 -0.000009789 18 6 0.000029569 -0.000006974 -0.000004530 19 6 -0.000034613 -0.000004859 -0.000007773 20 6 0.000008344 -0.000020374 0.000016868 21 6 0.000020563 0.000041188 -0.000011645 22 6 -0.000020789 -0.000036481 -0.000010375 23 6 0.000009473 0.000009636 0.000010047 24 1 0.000000507 0.000009707 -0.000003151 25 1 0.000005544 0.000002615 -0.000001609 26 1 0.000000337 0.000001308 -0.000000139 27 1 -0.000000393 0.000002076 -0.000004584 28 1 0.000004994 0.000012303 -0.000006872 29 6 -0.000037176 -0.000013213 -0.000033357 30 1 0.000000429 -0.000001108 0.000008085 31 1 0.000010702 0.000000879 0.000008031 32 1 0.000001170 0.000000778 0.000008893 33 1 0.000002471 -0.000010607 0.000010336 34 1 -0.000022107 0.000001405 -0.000028789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045362 RMS 0.000661597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270852 RMS 0.000274402 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 24 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.53D-04 DEPred=-1.55D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.1467D+00 3.9556D-01 Trust test= 9.89D-01 RLast= 1.32D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00108 0.00179 0.00240 0.00256 Eigenvalues --- 0.00338 0.01216 0.01271 0.01966 0.02016 Eigenvalues --- 0.02088 0.02135 0.02146 0.02345 0.02403 Eigenvalues --- 0.02496 0.02612 0.02677 0.02947 0.03155 Eigenvalues --- 0.03197 0.03590 0.03793 0.04296 0.04610 Eigenvalues --- 0.05192 0.05318 0.05346 0.05454 0.05504 Eigenvalues --- 0.07101 0.07155 0.08429 0.09152 0.11957 Eigenvalues --- 0.12187 0.12616 0.13318 0.13500 0.14199 Eigenvalues --- 0.14373 0.14554 0.15203 0.15280 0.15903 Eigenvalues --- 0.15922 0.15990 0.16007 0.16017 0.16086 Eigenvalues --- 0.16171 0.16261 0.16517 0.16700 0.17063 Eigenvalues --- 0.17310 0.18051 0.19000 0.19711 0.19808 Eigenvalues --- 0.19871 0.20842 0.21974 0.22013 0.23463 Eigenvalues --- 0.27779 0.32280 0.33105 0.33797 0.33839 Eigenvalues --- 0.33911 0.33963 0.34004 0.34011 0.34078 Eigenvalues --- 0.34102 0.34125 0.34245 0.34444 0.34506 Eigenvalues --- 0.34606 0.34942 0.35113 0.35125 0.35128 Eigenvalues --- 0.35152 0.35281 0.36070 0.41111 0.41380 Eigenvalues --- 0.43427 0.45585 0.45910 0.46359 0.59729 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.53759256D-07 EMin= 9.05067395D-04 Quartic linear search produced a step of 0.00401. Iteration 1 RMS(Cart)= 0.00091530 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52942 0.00003 0.00000 0.00007 0.00007 2.52949 R2 2.84095 0.00002 0.00000 0.00011 0.00011 2.84106 R3 2.05898 0.00001 0.00000 0.00002 0.00002 2.05900 R4 2.85311 -0.00004 -0.00001 -0.00004 -0.00005 2.85307 R5 2.06498 0.00002 0.00000 0.00003 0.00003 2.06502 R6 2.08678 -0.00002 0.00000 -0.00007 -0.00007 2.08670 R7 2.90927 0.00011 -0.00001 0.00046 0.00046 2.90973 R8 3.63460 0.00000 0.00001 -0.00008 -0.00007 3.63453 R9 2.07369 0.00002 0.00000 0.00004 0.00004 2.07373 R10 2.06928 -0.00002 0.00000 -0.00008 -0.00008 2.06920 R11 2.07216 0.00000 0.00000 -0.00002 -0.00002 2.07214 R12 3.57592 -0.00001 0.00000 -0.00011 -0.00011 3.57581 R13 3.58338 0.00000 0.00000 -0.00004 -0.00004 3.58334 R14 3.58199 0.00000 0.00000 0.00007 0.00007 3.58205 R15 2.07177 0.00000 0.00000 0.00000 0.00000 2.07178 R16 2.07164 -0.00001 0.00000 -0.00002 -0.00002 2.07162 R17 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 R18 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R19 2.07239 0.00000 0.00000 0.00003 0.00003 2.07242 R20 2.07146 0.00000 0.00000 -0.00002 -0.00002 2.07144 R21 2.66200 -0.00002 0.00000 -0.00003 -0.00003 2.66198 R22 2.65797 0.00000 0.00000 -0.00002 -0.00002 2.65795 R23 2.63623 0.00001 0.00000 0.00003 0.00003 2.63626 R24 2.05789 0.00001 0.00000 0.00002 0.00002 2.05791 R25 2.63923 -0.00001 0.00000 -0.00002 -0.00002 2.63920 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63629 0.00002 0.00000 0.00003 0.00003 2.63632 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63985 -0.00001 0.00000 -0.00002 -0.00002 2.63983 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R32 2.07657 0.00000 0.00000 -0.00003 -0.00003 2.07654 R33 2.07675 -0.00001 0.00000 -0.00004 -0.00004 2.07671 R34 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A1 2.17459 0.00003 0.00000 0.00008 0.00008 2.17467 A2 2.08883 -0.00002 0.00000 -0.00001 -0.00001 2.08882 A3 2.01973 -0.00001 0.00000 -0.00007 -0.00007 2.01966 A4 2.22457 -0.00009 0.00000 -0.00045 -0.00044 2.22412 A5 2.04567 0.00007 0.00000 -0.00008 -0.00008 2.04559 A6 2.01171 0.00007 -0.00001 0.00053 0.00052 2.01223 A7 1.86820 0.00002 0.00000 0.00040 0.00040 1.86859 A8 1.98999 0.00020 -0.00003 -0.00020 -0.00022 1.98977 A9 1.93959 -0.00028 0.00002 -0.00025 -0.00023 1.93936 A10 1.86120 0.00076 -0.00010 -0.00024 -0.00034 1.86086 A11 1.84612 -0.00082 0.00011 -0.00012 -0.00001 1.84611 A12 1.94913 0.00008 0.00000 0.00042 0.00041 1.94954 A13 1.94282 -0.00008 0.00000 -0.00060 -0.00060 1.94222 A14 1.93689 0.00000 0.00000 -0.00015 -0.00015 1.93674 A15 1.94921 0.00002 0.00000 0.00018 0.00018 1.94939 A16 1.87824 0.00004 0.00001 0.00032 0.00033 1.87857 A17 1.87260 0.00003 0.00000 0.00019 0.00019 1.87279 A18 1.88081 0.00000 -0.00001 0.00009 0.00008 1.88089 A19 1.91838 -0.00002 0.00000 -0.00014 -0.00014 1.91823 A20 1.91698 -0.00001 0.00000 -0.00021 -0.00021 1.91678 A21 1.89610 0.00001 0.00000 -0.00002 -0.00002 1.89608 A22 1.91021 0.00003 0.00000 0.00059 0.00059 1.91080 A23 1.92506 0.00001 0.00000 0.00012 0.00012 1.92519 A24 1.89694 -0.00002 0.00000 -0.00036 -0.00036 1.89658 A25 1.94806 0.00001 0.00000 0.00018 0.00018 1.94824 A26 1.91864 -0.00001 0.00000 0.00000 -0.00001 1.91863 A27 1.96021 -0.00003 0.00000 -0.00032 -0.00032 1.95989 A28 1.87924 0.00001 0.00000 0.00018 0.00018 1.87941 A29 1.88083 0.00000 0.00000 -0.00003 -0.00003 1.88080 A30 1.87346 0.00001 0.00000 0.00001 0.00001 1.87347 A31 1.92715 0.00001 0.00000 0.00010 0.00010 1.92725 A32 1.95216 -0.00001 0.00000 -0.00032 -0.00031 1.95184 A33 1.95000 0.00001 -0.00001 0.00036 0.00035 1.95035 A34 1.87380 0.00000 0.00000 -0.00008 -0.00008 1.87372 A35 1.87800 -0.00001 0.00000 0.00000 0.00000 1.87801 A36 1.87931 -0.00001 0.00000 -0.00008 -0.00007 1.87923 A37 2.10252 -0.00002 0.00000 -0.00010 -0.00010 2.10242 A38 2.13441 0.00001 0.00000 0.00010 0.00010 2.13450 A39 2.04626 0.00001 0.00000 0.00001 0.00001 2.04626 A40 2.12265 0.00000 0.00000 -0.00001 -0.00001 2.12265 A41 2.09185 0.00001 0.00000 0.00004 0.00004 2.09190 A42 2.06868 0.00000 0.00000 -0.00004 -0.00004 2.06864 A43 2.09361 0.00000 0.00000 0.00001 0.00001 2.09362 A44 2.09395 0.00000 0.00000 -0.00002 -0.00002 2.09393 A45 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A46 2.08761 0.00000 0.00000 -0.00002 -0.00002 2.08759 A47 2.09741 0.00000 0.00000 0.00002 0.00002 2.09743 A48 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A49 2.09519 0.00000 0.00000 0.00001 0.00001 2.09519 A50 2.09567 0.00000 0.00000 -0.00002 -0.00002 2.09565 A51 2.09233 0.00000 0.00000 0.00001 0.00001 2.09234 A52 2.12105 0.00000 0.00000 0.00000 0.00000 2.12106 A53 2.09108 0.00000 0.00000 -0.00003 -0.00003 2.09104 A54 2.07105 0.00001 0.00000 0.00003 0.00003 2.07109 A55 1.94266 0.00000 0.00000 -0.00001 -0.00001 1.94265 A56 1.94642 -0.00001 0.00000 -0.00011 -0.00011 1.94630 A57 1.94744 -0.00001 0.00000 -0.00007 -0.00007 1.94737 A58 1.85774 0.00001 0.00000 0.00009 0.00008 1.85783 A59 1.88264 0.00001 0.00000 0.00009 0.00009 1.88272 A60 1.88301 0.00001 0.00000 0.00004 0.00004 1.88305 D1 -3.11430 -0.00059 0.00005 -0.00025 -0.00020 -3.11450 D2 -0.02893 0.00058 -0.00007 -0.00014 -0.00021 -0.02915 D3 0.03696 -0.00058 0.00004 0.00001 0.00004 0.03700 D4 3.12232 0.00058 -0.00008 0.00011 0.00003 3.12235 D5 2.11472 0.00000 -0.00001 0.00034 0.00032 2.11505 D6 -2.09661 0.00000 -0.00001 0.00036 0.00035 -2.09626 D7 0.01059 0.00000 -0.00001 0.00028 0.00027 0.01086 D8 -1.03619 0.00000 0.00000 0.00009 0.00009 -1.03610 D9 1.03567 0.00000 0.00000 0.00011 0.00011 1.03578 D10 -3.14032 0.00000 0.00000 0.00004 0.00004 -3.14028 D11 2.00713 0.00227 0.00000 0.00000 0.00000 2.00713 D12 -0.04669 0.00119 0.00014 0.00015 0.00029 -0.04640 D13 -2.26819 0.00116 0.00014 -0.00004 0.00010 -2.26809 D14 -1.07917 0.00113 0.00012 -0.00009 0.00003 -1.07914 D15 -3.13298 0.00005 0.00025 0.00007 0.00032 -3.13267 D16 0.92870 0.00002 0.00026 -0.00013 0.00012 0.92883 D17 1.01712 0.00026 -0.00010 -0.00114 -0.00123 1.01589 D18 3.10861 0.00026 -0.00009 -0.00122 -0.00131 3.10730 D19 -1.07553 0.00027 -0.00009 -0.00109 -0.00119 -1.07672 D20 -1.04071 -0.00039 -0.00002 -0.00135 -0.00137 -1.04208 D21 1.05078 -0.00039 -0.00001 -0.00144 -0.00145 1.04933 D22 -3.13336 -0.00038 -0.00001 -0.00131 -0.00132 -3.13469 D23 -3.04950 0.00011 -0.00009 -0.00128 -0.00137 -3.05087 D24 -0.95801 0.00011 -0.00008 -0.00137 -0.00145 -0.95946 D25 1.14103 0.00012 -0.00009 -0.00124 -0.00133 1.13970 D26 1.16847 0.00023 -0.00002 0.00000 -0.00002 1.16845 D27 -0.93417 0.00021 -0.00001 -0.00051 -0.00053 -0.93470 D28 -3.00689 0.00024 -0.00002 0.00005 0.00004 -3.00686 D29 -3.09318 -0.00034 0.00006 0.00028 0.00033 -3.09285 D30 1.08737 -0.00036 0.00006 -0.00024 -0.00018 1.08719 D31 -0.98535 -0.00034 0.00006 0.00033 0.00039 -0.98497 D32 -1.07514 0.00013 0.00000 0.00013 0.00013 -1.07501 D33 3.10541 0.00011 0.00001 -0.00038 -0.00038 3.10503 D34 1.03269 0.00013 0.00000 0.00018 0.00018 1.03287 D35 -3.08205 0.00000 0.00002 0.00103 0.00105 -3.08100 D36 -0.99800 0.00001 0.00001 0.00136 0.00137 -0.99663 D37 1.08661 0.00000 0.00002 0.00116 0.00118 1.08779 D38 -0.97532 0.00000 0.00001 0.00106 0.00107 -0.97425 D39 1.10873 0.00001 0.00001 0.00139 0.00140 1.11013 D40 -3.08984 0.00000 0.00001 0.00119 0.00121 -3.08864 D41 1.11086 -0.00001 0.00001 0.00106 0.00108 1.11194 D42 -3.08828 0.00001 0.00001 0.00140 0.00141 -3.08687 D43 -1.00367 0.00000 0.00001 0.00120 0.00121 -1.00246 D44 -3.07428 0.00000 0.00001 -0.00120 -0.00120 -3.07547 D45 -0.98875 0.00000 0.00001 -0.00144 -0.00143 -0.99019 D46 1.11949 0.00000 0.00001 -0.00151 -0.00150 1.11799 D47 1.10133 0.00001 0.00001 -0.00127 -0.00126 1.10007 D48 -3.09633 0.00001 0.00001 -0.00151 -0.00150 -3.09783 D49 -0.98808 0.00000 0.00001 -0.00158 -0.00157 -0.98965 D50 -1.00207 -0.00001 0.00001 -0.00156 -0.00155 -1.00362 D51 1.08345 -0.00001 0.00001 -0.00180 -0.00179 1.08166 D52 -3.09149 -0.00001 0.00001 -0.00186 -0.00186 -3.09334 D53 1.08014 0.00000 0.00000 0.00034 0.00034 1.08048 D54 -2.06147 0.00000 0.00000 0.00020 0.00020 -2.06128 D55 -3.09935 -0.00001 0.00000 0.00023 0.00023 -3.09912 D56 0.04222 -0.00001 0.00000 0.00009 0.00009 0.04230 D57 -1.00515 0.00002 0.00000 0.00081 0.00080 -1.00435 D58 2.13642 0.00001 0.00000 0.00066 0.00066 2.13708 D59 -3.14087 0.00000 0.00000 -0.00017 -0.00016 -3.14104 D60 0.00223 0.00000 0.00000 0.00010 0.00010 0.00232 D61 0.00074 0.00000 0.00000 -0.00003 -0.00003 0.00071 D62 -3.13934 0.00001 0.00000 0.00023 0.00023 -3.13911 D63 -3.14094 0.00000 0.00000 -0.00002 -0.00002 -3.14096 D64 -0.00107 0.00000 0.00000 -0.00006 -0.00006 -0.00113 D65 0.00063 0.00000 0.00000 -0.00016 -0.00016 0.00047 D66 3.14050 0.00000 0.00000 -0.00020 -0.00020 3.14030 D67 -0.00095 0.00000 0.00000 -0.00007 -0.00007 -0.00103 D68 3.14148 0.00000 0.00000 0.00014 0.00014 -3.14157 D69 3.13915 -0.00001 0.00000 -0.00033 -0.00033 3.13882 D70 -0.00160 0.00000 0.00000 -0.00012 -0.00012 -0.00172 D71 -0.00022 0.00001 0.00000 0.00036 0.00036 0.00014 D72 -3.14106 0.00000 0.00000 0.00008 0.00008 -3.14097 D73 3.14053 0.00000 0.00000 0.00015 0.00015 3.14068 D74 -0.00030 0.00000 0.00000 -0.00013 -0.00013 -0.00043 D75 0.00157 -0.00001 0.00000 -0.00055 -0.00054 0.00102 D76 -3.14065 0.00000 0.00000 -0.00009 -0.00009 -3.14073 D77 -3.14078 -0.00001 0.00000 -0.00027 -0.00027 -3.14105 D78 0.00019 0.00000 0.00000 0.00019 0.00019 0.00038 D79 -0.00179 0.00001 0.00000 0.00045 0.00045 -0.00135 D80 3.14150 0.00001 0.00000 0.00049 0.00049 -3.14120 D81 3.14042 0.00000 0.00000 -0.00001 -0.00001 3.14041 D82 0.00053 0.00000 0.00000 0.00003 0.00003 0.00056 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004340 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-2.862559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441483 -0.513778 0.451812 2 6 0 0.385380 0.436506 0.904551 3 6 0 1.424052 0.307006 1.992585 4 1 0 2.410454 0.451360 1.517704 5 6 0 1.457457 -1.077726 2.665097 6 1 0 1.646534 -1.872085 1.931977 7 1 0 2.249089 -1.127713 3.419939 8 1 0 0.507424 -1.310653 3.160634 9 14 0 1.253907 1.721286 3.284863 10 6 0 -0.371829 1.533869 4.234824 11 1 0 -0.526773 2.360905 4.937645 12 1 0 -1.215363 1.529423 3.534676 13 1 0 -0.415099 0.598521 4.804397 14 6 0 1.283105 3.401669 2.406733 15 1 0 1.254436 4.216797 3.139431 16 1 0 2.191858 3.532693 1.806984 17 1 0 0.422837 3.525898 1.738845 18 6 0 2.725728 1.633648 4.476141 19 6 0 4.040861 1.800611 3.999839 20 6 0 5.141567 1.740122 4.854796 21 6 0 4.952859 1.510384 6.219391 22 6 0 3.660751 1.342543 6.717925 23 6 0 2.564464 1.403289 5.854272 24 1 0 1.567104 1.269706 6.267028 25 1 0 3.505126 1.164091 7.779147 26 1 0 5.807993 1.463139 6.888900 27 1 0 6.145273 1.872834 4.458342 28 1 0 4.214662 1.983523 2.940476 29 6 0 -1.432837 -0.322924 -0.662227 30 1 0 -1.247363 -1.025570 -1.486470 31 1 0 -2.461556 -0.506788 -0.322198 32 1 0 -1.389725 0.693048 -1.070312 33 1 0 -0.426332 -1.503684 0.906813 34 1 0 0.349313 1.408680 0.406854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338549 0.000000 3 C 2.554973 1.509777 0.000000 4 H 3.193925 2.115916 1.104236 0.000000 5 C 2.970293 2.557688 1.539763 2.136075 0.000000 6 H 2.897534 2.824129 2.191258 2.480644 1.097370 7 H 4.052884 3.499624 2.185508 2.477500 1.094973 8 H 2.978783 2.856111 2.195761 3.070086 1.096529 9 Si 3.986983 2.840930 1.923309 2.464379 2.874023 10 C 4.302195 3.587239 3.123782 4.036789 3.553978 11 H 5.328580 4.560831 4.086269 4.895882 4.574476 12 H 3.778572 3.267170 3.292242 4.286833 3.833714 13 H 4.492538 3.984446 3.372498 4.336791 3.300436 14 C 4.703896 3.443058 3.125431 3.281099 4.490226 15 H 5.698927 4.476666 4.078049 4.259682 5.319603 16 H 5.014469 3.696501 3.320998 3.102592 4.746753 17 H 4.326949 3.200280 3.380545 3.667739 4.808507 18 C 5.553186 4.434707 3.101997 3.201492 3.498562 19 C 6.167357 4.980374 3.620443 3.261855 4.091495 20 C 7.459006 6.318636 4.905710 4.500674 5.129105 21 C 8.152369 7.089612 5.636176 5.448964 5.616863 22 C 7.716114 6.733816 5.329540 5.422153 5.209378 23 C 6.472822 5.493888 4.173128 4.442489 4.189479 24 H 6.405620 5.553994 4.383847 4.892546 4.300741 25 H 8.490041 7.584343 6.208845 6.396245 5.947453 26 H 9.186961 8.140708 6.673041 6.435582 6.574471 27 H 8.070536 6.918731 5.551730 4.961534 5.822126 28 H 5.840347 4.604525 3.390680 2.761697 4.129075 29 C 1.503427 2.517428 3.950526 4.485811 4.471534 30 H 2.160628 3.243532 4.584326 4.958428 4.955228 31 H 2.163292 3.240333 4.595479 5.295258 4.960702 32 H 2.161585 2.667751 4.177045 4.604085 5.019498 33 H 1.089573 2.103145 2.807387 3.498962 2.611831 34 H 2.079235 1.092760 2.209817 2.529575 3.536927 6 7 8 9 10 6 H 0.000000 7 H 1.769517 0.000000 8 H 1.767024 1.770340 0.000000 9 Si 3.859634 3.020833 3.124952 0.000000 10 C 4.580111 3.823254 3.165166 1.892239 0.000000 11 H 5.628100 4.709491 4.208048 2.512295 1.096336 12 H 4.725395 4.367604 3.342743 2.489279 1.096255 13 H 4.313353 3.463309 2.682899 2.520946 1.095976 14 C 5.307538 4.740782 4.834876 1.896220 3.093444 15 H 6.219821 5.443511 5.577739 2.499745 3.323059 16 H 5.433657 4.931966 5.303554 2.518943 4.057363 17 H 5.538318 5.274218 5.041911 2.517434 3.290833 18 C 4.464033 2.994639 3.914120 1.895542 3.108544 19 C 4.847427 3.481640 4.782197 2.878297 4.426985 20 C 5.814307 4.318532 5.801094 4.192725 5.551976 21 C 6.383948 4.701793 6.089017 4.726328 5.682548 22 C 6.107062 4.355648 5.444010 4.209782 4.739631 23 C 5.191827 3.525821 4.341955 2.901817 3.355812 24 H 5.354421 3.783998 4.175028 3.032380 2.821187 25 H 6.845591 5.082587 6.036658 5.057375 5.265904 26 H 7.280971 5.604641 7.049108 5.813383 6.726018 27 H 6.375390 5.026113 6.603331 5.032443 6.529738 28 H 4.741104 3.711220 4.964241 2.992230 4.786797 29 C 4.314200 5.555929 4.399374 5.193930 5.343644 30 H 4.558180 6.025650 4.975553 6.047081 6.328546 31 H 4.880752 6.048083 4.646628 5.637363 5.412734 32 H 4.981216 6.059578 5.051227 5.197462 5.466951 33 H 2.341677 3.689855 2.447217 4.344969 4.506147 34 H 3.843462 4.372770 3.873380 3.032976 3.897315 11 12 13 14 15 11 H 0.000000 12 H 1.770265 0.000000 13 H 1.770939 1.766123 0.000000 14 C 3.280909 3.319623 4.060829 0.000000 15 H 3.138569 3.671253 4.318725 1.096404 0.000000 16 H 4.308722 4.313602 4.938631 1.096677 1.766967 17 H 3.534303 3.145571 4.320797 1.096160 1.769333 18 C 3.364618 4.053321 3.323257 3.080505 3.259471 19 C 4.696455 5.283730 4.684860 3.564631 3.787139 20 C 5.702834 6.495973 5.672947 4.862251 4.917945 21 C 5.691452 6.727184 5.625716 5.619645 5.521698 22 C 4.662812 5.826190 4.563740 5.336626 5.182404 23 C 3.363477 4.436611 3.260013 4.185801 4.123392 24 H 2.709667 3.908365 2.553216 4.419027 4.308708 25 H 5.075698 6.358617 4.953501 6.229524 5.992628 26 H 6.688994 7.783491 6.619637 6.657502 6.509687 27 H 6.707023 7.426308 6.691944 5.494281 5.581575 28 H 5.158712 5.481282 5.179491 3.300008 3.713494 29 C 6.275545 4.592655 5.636384 5.537820 6.502546 30 H 7.297720 5.633908 6.550216 6.415664 7.425656 31 H 6.295474 4.535927 5.629535 6.061813 6.935685 32 H 6.294599 4.683571 5.955756 5.154657 6.093466 33 H 5.585047 4.089985 4.428380 5.406887 6.366590 34 H 4.711934 3.499436 4.536415 2.973800 4.021411 16 17 18 19 20 16 H 0.000000 17 H 1.770346 0.000000 18 C 3.319004 4.046814 0.000000 19 C 3.350751 4.602044 1.408657 0.000000 20 C 4.604699 5.929971 2.447651 1.395050 0.000000 21 C 5.584102 6.682715 2.830941 2.417102 1.396606 22 C 5.574204 6.327904 2.446346 2.782499 2.412909 23 C 4.588435 5.101840 1.406526 2.403442 2.784577 24 H 5.040181 5.186925 2.163825 3.397275 3.872011 25 H 6.557566 7.180800 3.426046 3.869798 3.400232 26 H 6.571556 7.731620 3.918015 3.403427 2.158337 27 H 5.041262 6.547867 3.427947 2.154993 1.087297 28 H 2.788632 4.266237 2.167396 1.088997 2.140799 29 C 5.839623 4.901235 6.893813 7.497042 8.827032 30 H 6.591877 5.823065 7.642618 8.127250 9.416960 31 H 6.519592 5.369374 7.383321 8.141591 9.468756 32 H 5.400940 4.381984 6.970281 7.511617 8.880374 33 H 5.747201 5.168178 5.702494 6.359323 7.557139 34 H 3.141141 2.502443 4.717738 5.166302 6.546735 21 22 23 24 25 21 C 0.000000 22 C 1.395080 0.000000 23 C 2.418515 1.396937 0.000000 24 H 3.394633 2.142889 1.087630 0.000000 25 H 2.156082 1.087316 2.155738 2.460404 0.000000 26 H 1.087074 2.157411 3.405073 4.290603 2.486999 27 H 2.157432 3.399966 3.871859 4.959309 4.301213 28 H 3.394124 3.871278 3.398534 4.311038 4.958593 29 C 9.565291 9.120585 7.837282 7.716910 9.891991 30 H 10.210490 9.849347 8.620665 8.561907 10.641072 31 H 10.091328 9.511361 8.188897 7.924893 10.199260 32 H 9.697225 9.305148 8.005617 7.931704 10.123950 33 H 8.139028 7.653384 6.470912 6.355894 8.354780 34 H 7.415427 7.127385 5.880585 5.986983 8.023071 26 27 28 29 30 26 H 0.000000 27 H 2.487814 0.000000 28 H 4.289470 2.458339 0.000000 29 C 10.613160 9.405814 7.084732 0.000000 30 H 11.230251 9.919305 7.647628 1.098857 0.000000 31 H 11.147465 10.128853 7.837001 1.098949 1.760377 32 H 10.758681 9.419878 7.011483 1.095715 1.774007 33 H 9.135327 8.197574 6.151035 2.206611 2.574973 34 H 8.474495 7.086830 4.657318 2.705078 3.472697 31 32 33 34 31 H 0.000000 32 H 1.774290 0.000000 33 H 2.578062 3.108501 0.000000 34 H 3.478723 2.391317 3.055069 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2579091 0.2931655 0.2858911 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.8575015927 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000050 0.000119 0.000043 Rot= 1.000000 -0.000006 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942342181 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001983451 0.000774587 0.001973426 2 6 0.003013051 -0.000574162 -0.002928429 3 6 -0.000868472 -0.003073022 0.000423856 4 1 -0.000175329 0.002872560 0.000514395 5 6 0.000004423 -0.000012716 0.000019173 6 1 -0.000002259 0.000003178 -0.000006255 7 1 0.000000241 0.000002763 -0.000001647 8 1 0.000002289 0.000001901 -0.000002260 9 14 -0.000001959 0.000004266 0.000011924 10 6 -0.000007243 0.000012944 0.000004490 11 1 -0.000002685 -0.000005157 -0.000000368 12 1 0.000002191 -0.000001567 0.000001849 13 1 0.000007026 -0.000005662 -0.000003166 14 6 0.000021884 -0.000000150 0.000008260 15 1 -0.000006581 -0.000001202 -0.000002029 16 1 -0.000005396 -0.000001703 -0.000004232 17 1 -0.000005347 0.000002501 -0.000002931 18 6 0.000011181 0.000006670 -0.000010797 19 6 -0.000014860 0.000001270 -0.000003945 20 6 0.000004365 0.000001997 0.000007439 21 6 0.000008750 -0.000004742 -0.000011117 22 6 -0.000010040 0.000009140 -0.000000717 23 6 0.000004179 -0.000008420 0.000008120 24 1 0.000002374 -0.000000092 -0.000000633 25 1 0.000004320 0.000000799 0.000000092 26 1 -0.000000095 0.000000503 -0.000000426 27 1 -0.000000255 0.000002208 -0.000003792 28 1 0.000001329 -0.000001056 -0.000002349 29 6 0.000004545 -0.000000500 0.000005690 30 1 -0.000001528 -0.000002134 0.000001379 31 1 -0.000002832 -0.000001520 0.000002391 32 1 -0.000003943 -0.000002127 0.000001364 33 1 0.000000863 0.000002694 0.000000381 34 1 -0.000000736 -0.000004052 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073022 RMS 0.000666714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279599 RMS 0.000274771 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 24 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.02D-07 DEPred=-2.86D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.59D-03 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00090 0.00110 0.00179 0.00240 0.00256 Eigenvalues --- 0.00333 0.01217 0.01271 0.01965 0.02018 Eigenvalues --- 0.02089 0.02135 0.02146 0.02354 0.02395 Eigenvalues --- 0.02492 0.02636 0.02730 0.02952 0.03130 Eigenvalues --- 0.03165 0.03590 0.03799 0.04290 0.04525 Eigenvalues --- 0.05173 0.05302 0.05353 0.05452 0.05502 Eigenvalues --- 0.07101 0.07153 0.08280 0.09146 0.11926 Eigenvalues --- 0.12147 0.12692 0.13309 0.13465 0.14170 Eigenvalues --- 0.14404 0.14555 0.15117 0.15263 0.15825 Eigenvalues --- 0.15909 0.15990 0.16007 0.16017 0.16081 Eigenvalues --- 0.16155 0.16226 0.16470 0.16703 0.17067 Eigenvalues --- 0.17431 0.17986 0.19039 0.19695 0.19830 Eigenvalues --- 0.19905 0.20701 0.21974 0.22014 0.23461 Eigenvalues --- 0.27600 0.32277 0.33059 0.33753 0.33849 Eigenvalues --- 0.33921 0.33968 0.33998 0.34007 0.34069 Eigenvalues --- 0.34110 0.34126 0.34244 0.34439 0.34512 Eigenvalues --- 0.34618 0.34939 0.35113 0.35125 0.35128 Eigenvalues --- 0.35152 0.35250 0.36077 0.41100 0.41375 Eigenvalues --- 0.43397 0.45585 0.45899 0.46359 0.59711 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.24783783D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935 Iteration 1 RMS(Cart)= 0.00025060 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R2 2.84106 -0.00001 0.00001 -0.00002 -0.00001 2.84105 R3 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05899 R4 2.85307 -0.00001 0.00000 -0.00003 -0.00003 2.85304 R5 2.06502 0.00000 0.00000 -0.00001 -0.00001 2.06501 R6 2.08670 0.00000 0.00000 0.00000 -0.00001 2.08670 R7 2.90973 0.00001 0.00003 0.00002 0.00004 2.90977 R8 3.63453 0.00001 0.00000 0.00005 0.00005 3.63458 R9 2.07373 0.00000 0.00000 0.00001 0.00001 2.07374 R10 2.06920 0.00000 0.00000 0.00000 -0.00001 2.06919 R11 2.07214 0.00000 0.00000 -0.00001 -0.00001 2.07213 R12 3.57581 0.00000 -0.00001 0.00001 0.00000 3.57581 R13 3.58334 0.00000 0.00000 -0.00001 -0.00001 3.58333 R14 3.58205 0.00000 0.00000 0.00000 0.00000 3.58206 R15 2.07178 0.00000 0.00000 -0.00002 -0.00002 2.07176 R16 2.07162 0.00000 0.00000 -0.00001 -0.00001 2.07162 R17 2.07109 0.00000 0.00000 0.00001 0.00001 2.07110 R18 2.07190 0.00000 0.00000 -0.00001 -0.00001 2.07190 R19 2.07242 0.00000 0.00000 -0.00001 0.00000 2.07241 R20 2.07144 0.00001 0.00000 0.00002 0.00002 2.07146 R21 2.66198 -0.00001 0.00000 -0.00002 -0.00002 2.66195 R22 2.65795 0.00001 0.00000 0.00002 0.00002 2.65796 R23 2.63626 0.00000 0.00000 0.00001 0.00001 2.63628 R24 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R25 2.63920 0.00000 0.00000 -0.00001 -0.00001 2.63919 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63632 0.00001 0.00000 0.00001 0.00001 2.63633 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63983 -0.00001 0.00000 -0.00001 -0.00001 2.63982 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 R33 2.07671 0.00000 0.00000 0.00001 0.00000 2.07671 R34 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A1 2.17467 0.00001 0.00000 0.00004 0.00005 2.17472 A2 2.08882 -0.00001 0.00000 -0.00003 -0.00003 2.08879 A3 2.01966 0.00000 0.00000 -0.00002 -0.00002 2.01964 A4 2.22412 0.00001 -0.00003 -0.00001 -0.00004 2.22408 A5 2.04559 0.00005 0.00000 0.00001 0.00000 2.04560 A6 2.01223 -0.00001 0.00003 0.00000 0.00003 2.01227 A7 1.86859 -0.00001 0.00002 0.00002 0.00004 1.86864 A8 1.98977 0.00025 -0.00001 0.00003 0.00002 1.98979 A9 1.93936 -0.00026 -0.00001 0.00007 0.00006 1.93942 A10 1.86086 0.00078 -0.00002 -0.00002 -0.00004 1.86083 A11 1.84611 -0.00081 0.00000 -0.00009 -0.00009 1.84602 A12 1.94954 0.00001 0.00002 -0.00003 -0.00001 1.94953 A13 1.94222 -0.00001 -0.00004 -0.00004 -0.00008 1.94214 A14 1.93674 0.00000 -0.00001 0.00001 0.00000 1.93674 A15 1.94939 0.00000 0.00001 0.00000 0.00001 1.94940 A16 1.87857 0.00001 0.00002 0.00002 0.00004 1.87860 A17 1.87279 0.00000 0.00001 -0.00001 0.00000 1.87279 A18 1.88089 0.00000 0.00000 0.00003 0.00004 1.88093 A19 1.91823 -0.00001 -0.00001 -0.00002 -0.00003 1.91820 A20 1.91678 0.00000 -0.00001 0.00002 0.00000 1.91678 A21 1.89608 0.00000 0.00000 -0.00005 -0.00005 1.89603 A22 1.91080 0.00000 0.00003 0.00007 0.00010 1.91090 A23 1.92519 0.00000 0.00001 0.00003 0.00004 1.92523 A24 1.89658 -0.00001 -0.00002 -0.00004 -0.00006 1.89652 A25 1.94824 0.00001 0.00001 0.00010 0.00011 1.94835 A26 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A27 1.95989 -0.00001 -0.00002 -0.00013 -0.00015 1.95974 A28 1.87941 0.00000 0.00001 0.00002 0.00003 1.87944 A29 1.88080 0.00000 0.00000 0.00002 0.00002 1.88082 A30 1.87347 0.00000 0.00000 -0.00001 -0.00001 1.87346 A31 1.92725 0.00000 0.00001 0.00001 0.00002 1.92727 A32 1.95184 0.00000 -0.00002 0.00003 0.00001 1.95185 A33 1.95035 0.00000 0.00002 -0.00002 0.00000 1.95036 A34 1.87372 0.00000 0.00000 0.00005 0.00005 1.87377 A35 1.87801 0.00000 0.00000 -0.00004 -0.00004 1.87796 A36 1.87923 0.00000 0.00000 -0.00004 -0.00004 1.87919 A37 2.10242 -0.00001 -0.00001 -0.00002 -0.00003 2.10239 A38 2.13450 0.00000 0.00001 0.00002 0.00002 2.13452 A39 2.04626 0.00000 0.00000 0.00001 0.00001 2.04627 A40 2.12265 0.00000 0.00000 0.00000 0.00000 2.12264 A41 2.09190 0.00000 0.00000 0.00001 0.00001 2.09191 A42 2.06864 0.00000 0.00000 -0.00001 -0.00001 2.06863 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A45 2.09564 0.00000 0.00000 0.00001 0.00001 2.09565 A46 2.08759 0.00000 0.00000 0.00000 0.00000 2.08759 A47 2.09743 0.00000 0.00000 0.00001 0.00002 2.09744 A48 2.09816 0.00000 0.00000 -0.00002 -0.00002 2.09815 A49 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A50 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09563 A51 2.09234 0.00000 0.00000 0.00002 0.00002 2.09236 A52 2.12106 0.00000 0.00000 0.00000 0.00000 2.12105 A53 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A54 2.07109 0.00000 0.00000 0.00000 0.00001 2.07109 A55 1.94265 0.00000 0.00000 -0.00001 -0.00001 1.94264 A56 1.94630 0.00000 -0.00001 0.00000 -0.00001 1.94629 A57 1.94737 0.00000 0.00000 0.00003 0.00002 1.94740 A58 1.85783 0.00000 0.00001 0.00000 0.00000 1.85783 A59 1.88272 0.00000 0.00001 0.00000 0.00001 1.88273 A60 1.88305 0.00000 0.00000 -0.00001 -0.00001 1.88304 D1 -3.11450 -0.00058 -0.00001 -0.00002 -0.00003 -3.11452 D2 -0.02915 0.00058 -0.00001 -0.00002 -0.00004 -0.02918 D3 0.03700 -0.00058 0.00000 -0.00003 -0.00002 0.03698 D4 3.12235 0.00058 0.00000 -0.00003 -0.00003 3.12232 D5 2.11505 0.00000 0.00002 -0.00002 -0.00001 2.11504 D6 -2.09626 0.00000 0.00002 -0.00004 -0.00002 -2.09628 D7 0.01086 0.00000 0.00002 -0.00004 -0.00002 0.01084 D8 -1.03610 0.00000 0.00001 -0.00002 -0.00001 -1.03611 D9 1.03578 0.00000 0.00001 -0.00003 -0.00003 1.03576 D10 -3.14028 0.00000 0.00000 -0.00003 -0.00002 -3.14031 D11 2.00713 0.00228 0.00000 0.00000 0.00000 2.00713 D12 -0.04640 0.00118 0.00002 -0.00001 0.00001 -0.04639 D13 -2.26809 0.00118 0.00001 -0.00005 -0.00005 -2.26814 D14 -1.07914 0.00113 0.00000 0.00001 0.00001 -1.07913 D15 -3.13267 0.00003 0.00002 0.00000 0.00002 -3.13265 D16 0.92883 0.00003 0.00001 -0.00005 -0.00004 0.92879 D17 1.01589 0.00026 -0.00007 -0.00012 -0.00019 1.01569 D18 3.10730 0.00026 -0.00008 -0.00012 -0.00020 3.10710 D19 -1.07672 0.00026 -0.00007 -0.00008 -0.00015 -1.07687 D20 -1.04208 -0.00039 -0.00008 -0.00015 -0.00024 -1.04231 D21 1.04933 -0.00038 -0.00009 -0.00016 -0.00024 1.04909 D22 -3.13469 -0.00038 -0.00008 -0.00011 -0.00019 -3.13488 D23 -3.05087 0.00012 -0.00008 -0.00002 -0.00010 -3.05098 D24 -0.95946 0.00012 -0.00009 -0.00002 -0.00011 -0.95957 D25 1.13970 0.00012 -0.00008 0.00002 -0.00006 1.13964 D26 1.16845 0.00024 0.00000 0.00006 0.00006 1.16851 D27 -0.93470 0.00024 -0.00003 -0.00002 -0.00005 -0.93475 D28 -3.00686 0.00024 0.00000 0.00005 0.00005 -3.00680 D29 -3.09285 -0.00035 0.00002 0.00007 0.00009 -3.09275 D30 1.08719 -0.00036 -0.00001 -0.00001 -0.00002 1.08717 D31 -0.98497 -0.00035 0.00002 0.00006 0.00009 -0.98488 D32 -1.07501 0.00011 0.00001 -0.00002 -0.00001 -1.07502 D33 3.10503 0.00011 -0.00002 -0.00010 -0.00012 3.10491 D34 1.03287 0.00011 0.00001 -0.00002 -0.00001 1.03286 D35 -3.08100 0.00000 0.00006 -0.00048 -0.00042 -3.08142 D36 -0.99663 0.00000 0.00008 -0.00039 -0.00031 -0.99694 D37 1.08779 0.00000 0.00007 -0.00048 -0.00041 1.08737 D38 -0.97425 0.00000 0.00006 -0.00043 -0.00037 -0.97461 D39 1.11013 0.00000 0.00008 -0.00034 -0.00026 1.10987 D40 -3.08864 0.00000 0.00007 -0.00044 -0.00037 -3.08901 D41 1.11194 0.00000 0.00006 -0.00042 -0.00036 1.11158 D42 -3.08687 0.00000 0.00008 -0.00033 -0.00025 -3.08712 D43 -1.00246 0.00000 0.00007 -0.00043 -0.00036 -1.00281 D44 -3.07547 0.00000 -0.00007 0.00014 0.00007 -3.07540 D45 -0.99019 0.00000 -0.00009 0.00024 0.00015 -0.99004 D46 1.11799 0.00000 -0.00009 0.00020 0.00011 1.11810 D47 1.10007 0.00000 -0.00007 0.00012 0.00004 1.10011 D48 -3.09783 0.00000 -0.00009 0.00021 0.00012 -3.09771 D49 -0.98965 0.00000 -0.00009 0.00017 0.00008 -0.98957 D50 -1.00362 0.00000 -0.00009 0.00006 -0.00003 -1.00365 D51 1.08166 0.00000 -0.00011 0.00016 0.00005 1.08172 D52 -3.09334 0.00000 -0.00011 0.00012 0.00001 -3.09333 D53 1.08048 0.00000 0.00002 0.00029 0.00031 1.08079 D54 -2.06128 0.00000 0.00001 0.00032 0.00033 -2.06095 D55 -3.09912 0.00000 0.00001 0.00025 0.00026 -3.09886 D56 0.04230 0.00000 0.00001 0.00027 0.00028 0.04258 D57 -1.00435 0.00000 0.00005 0.00033 0.00037 -1.00398 D58 2.13708 0.00000 0.00004 0.00035 0.00039 2.13747 D59 -3.14104 0.00000 -0.00001 0.00002 0.00001 -3.14102 D60 0.00232 0.00000 0.00001 -0.00003 -0.00003 0.00230 D61 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D62 -3.13911 0.00000 0.00001 -0.00006 -0.00004 -3.13915 D63 -3.14096 0.00000 0.00000 0.00004 0.00004 -3.14092 D64 -0.00113 0.00000 0.00000 0.00000 -0.00001 -0.00113 D65 0.00047 0.00000 -0.00001 0.00006 0.00005 0.00053 D66 3.14030 0.00000 -0.00001 0.00002 0.00001 3.14031 D67 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D68 -3.14157 0.00000 0.00001 -0.00001 0.00000 -3.14157 D69 3.13882 0.00000 -0.00002 0.00006 0.00005 3.13887 D70 -0.00172 0.00000 -0.00001 0.00004 0.00004 -0.00168 D71 0.00014 0.00000 0.00002 -0.00008 -0.00006 0.00008 D72 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D73 3.14068 0.00000 0.00001 -0.00006 -0.00005 3.14063 D74 -0.00043 0.00000 -0.00001 0.00002 0.00001 -0.00042 D75 0.00102 0.00000 -0.00003 0.00014 0.00011 0.00113 D76 -3.14073 0.00000 -0.00001 0.00003 0.00003 -3.14071 D77 -3.14105 0.00000 -0.00002 0.00006 0.00004 -3.14101 D78 0.00038 0.00000 0.00001 -0.00005 -0.00004 0.00034 D79 -0.00135 0.00000 0.00003 -0.00013 -0.00011 -0.00145 D80 -3.14120 0.00000 0.00003 -0.00009 -0.00006 -3.14126 D81 3.14041 0.00000 0.00000 -0.00002 -0.00002 3.14039 D82 0.00056 0.00000 0.00000 0.00001 0.00002 0.00058 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-1.935259D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3385 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5098 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0928 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1042 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5398 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9233 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.095 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8922 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8962 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8955 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.5994 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.6804 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7179 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4329 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.2039 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.2925 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.0625 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.0052 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 111.1173 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.6196 -DE/DX = 0.0008 ! ! A11 A(4,3,9) 105.7744 -DE/DX = -0.0008 ! ! A12 A(5,3,9) 111.7006 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.281 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9671 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.692 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6339 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.3029 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.767 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9067 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.8233 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6375 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4806 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.3052 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.6662 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6257 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9296 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.2936 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6824 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7621 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3419 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4234 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8322 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.7471 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.356 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6018 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.672 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4598 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.298 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2422 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6188 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8568 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5244 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9554 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9734 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0712 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6102 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1738 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2159 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0457 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0718 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8825 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5276 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8078 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6644 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3058 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5148 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5762 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4457 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8722 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8907 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.4474 -DE/DX = -0.0006 ! ! D2 D(29,1,2,34) -1.6699 -DE/DX = 0.0006 ! ! D3 D(33,1,2,3) 2.12 -DE/DX = -0.0006 ! ! D4 D(33,1,2,34) 178.8975 -DE/DX = 0.0006 ! ! D5 D(2,1,29,30) 121.1832 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.1068 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.6223 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.364 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.346 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.9249 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 114.9999 -DE/DX = 0.0023 ! ! D12 D(1,2,3,5) -2.6584 -DE/DX = 0.0012 ! ! D13 D(1,2,3,9) -129.9521 -DE/DX = 0.0012 ! ! D14 D(34,2,3,4) -61.8302 -DE/DX = 0.0011 ! ! D15 D(34,2,3,5) -179.4885 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 53.2178 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.2062 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 178.0352 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -61.6916 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -59.7066 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 60.1224 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) -179.6043 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -174.8021 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -54.973 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 65.3002 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 66.9473 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -53.5542 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) -172.2801 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) -177.207 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 62.2915 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -56.4344 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -61.5934 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 177.9051 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 59.1792 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -176.5286 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -57.1027 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.3256 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.8202 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.6057 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.966 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.7092 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.8649 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.4366 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.2116 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.7336 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 64.0563 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 63.0292 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.4927 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.7029 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.5034 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.9746 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.2355 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.9069 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.1026 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.5667 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.4238 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.5451 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.4454 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9681 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1332 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0409 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8578 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9637 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0647 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0271 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9261 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0588 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9986 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8411 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0986 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.008 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9645 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9477 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0249 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0587 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9508 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9688 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0217 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0771 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9773 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9323 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00980089 RMS(Int)= 0.00513327 Iteration 2 RMS(Cart)= 0.00011736 RMS(Int)= 0.00513309 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00513309 Iteration 1 RMS(Cart)= 0.00602117 RMS(Int)= 0.00312591 Iteration 2 RMS(Cart)= 0.00368661 RMS(Int)= 0.00347829 Iteration 3 RMS(Cart)= 0.00225267 RMS(Int)= 0.00397438 Iteration 4 RMS(Cart)= 0.00137481 RMS(Int)= 0.00434664 Iteration 5 RMS(Cart)= 0.00083844 RMS(Int)= 0.00459280 Iteration 6 RMS(Cart)= 0.00051110 RMS(Int)= 0.00474875 Iteration 7 RMS(Cart)= 0.00031148 RMS(Int)= 0.00484575 Iteration 8 RMS(Cart)= 0.00018979 RMS(Int)= 0.00490553 Iteration 9 RMS(Cart)= 0.00011563 RMS(Int)= 0.00494219 Iteration 10 RMS(Cart)= 0.00007045 RMS(Int)= 0.00496462 Iteration 11 RMS(Cart)= 0.00004292 RMS(Int)= 0.00497831 Iteration 12 RMS(Cart)= 0.00002615 RMS(Int)= 0.00498666 Iteration 13 RMS(Cart)= 0.00001593 RMS(Int)= 0.00499175 Iteration 14 RMS(Cart)= 0.00000970 RMS(Int)= 0.00499486 Iteration 15 RMS(Cart)= 0.00000591 RMS(Int)= 0.00499675 Iteration 16 RMS(Cart)= 0.00000360 RMS(Int)= 0.00499790 Iteration 17 RMS(Cart)= 0.00000219 RMS(Int)= 0.00499861 Iteration 18 RMS(Cart)= 0.00000134 RMS(Int)= 0.00499903 Iteration 19 RMS(Cart)= 0.00000081 RMS(Int)= 0.00499929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450929 -0.499644 0.464229 2 6 0 0.411624 0.429576 0.893735 3 6 0 1.443293 0.289108 1.987045 4 1 0 2.429904 0.473325 1.526444 5 6 0 1.475330 -1.094491 2.662001 6 1 0 1.676901 -1.888944 1.932300 7 1 0 2.258179 -1.139586 3.426257 8 1 0 0.520588 -1.331277 3.146542 9 14 0 1.258974 1.706175 3.274361 10 6 0 -0.370214 1.512256 4.217082 11 1 0 -0.533127 2.340153 4.917072 12 1 0 -1.210364 1.501294 3.512951 13 1 0 -0.410918 0.578086 4.788787 14 6 0 1.283054 3.384143 2.391479 15 1 0 1.246346 4.201229 3.121632 16 1 0 2.193891 3.518462 1.795634 17 1 0 0.425295 3.501670 1.719146 18 6 0 2.725593 1.630271 4.472848 19 6 0 4.041964 1.803646 4.002320 20 6 0 5.138948 1.751827 4.862630 21 6 0 4.945119 1.524577 6.226919 22 6 0 3.651650 1.350576 6.719804 23 6 0 2.559139 1.402596 5.850817 24 1 0 1.560626 1.264276 6.259203 25 1 0 3.492056 1.174031 7.780758 26 1 0 5.797324 1.484084 6.900597 27 1 0 6.143730 1.889347 4.470557 28 1 0 4.219727 1.984745 2.943301 29 6 0 -1.451574 -0.291122 -0.638289 30 1 0 -1.299820 -1.009118 -1.456256 31 1 0 -2.480663 -0.438537 -0.281806 32 1 0 -1.382560 0.718080 -1.059498 33 1 0 -0.460285 -1.484062 0.931202 34 1 0 0.385072 1.403874 0.399608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338627 0.000000 3 C 2.555225 1.509768 0.000000 4 H 3.220895 2.115582 1.104305 0.000000 5 C 2.982367 2.565349 1.539786 2.158414 0.000000 6 H 2.934799 2.838146 2.191228 2.512379 1.097382 7 H 4.064775 3.505097 2.185529 2.498052 1.094977 8 H 2.971576 2.861401 2.195784 3.086551 1.096531 9 Si 3.960587 2.831093 1.923340 2.438485 2.874983 10 C 4.258892 3.581634 3.123774 4.019896 3.552385 11 H 5.281952 4.553032 4.086329 4.874522 4.573405 12 H 3.724943 3.261858 3.292367 4.272526 3.830819 13 H 4.457006 3.983724 3.372146 4.327138 3.298282 14 C 4.669560 3.425215 3.125458 3.245984 4.490915 15 H 5.660454 4.459334 4.078084 4.224062 5.320559 16 H 4.991281 3.678467 3.320958 3.066109 4.748290 17 H 4.284052 3.181077 3.380628 3.636820 4.807936 18 C 5.540383 4.427885 3.101972 3.179190 3.502378 19 C 6.165169 4.973001 3.620531 3.240132 4.096738 20 C 7.460682 6.312533 4.905752 4.483707 5.134822 21 C 8.150055 7.084804 5.636107 5.433774 5.622063 22 C 7.706276 6.729717 5.329406 5.406776 5.213491 23 C 6.457117 5.489194 4.172974 4.424981 4.192689 24 H 6.382750 5.550242 4.383613 4.876501 4.302433 25 H 8.478202 7.581185 6.208674 6.382445 5.951055 26 H 9.187092 8.136347 6.672971 6.422046 6.579846 27 H 8.077590 6.912426 5.551820 4.946254 5.828218 28 H 5.842346 4.595751 3.390899 2.737762 4.134313 29 C 1.503436 2.517541 3.950861 4.509581 4.483758 30 H 2.160658 3.243661 4.589812 5.000497 4.966768 31 H 2.163360 3.240500 4.590706 5.311772 4.974551 32 H 2.161605 2.667855 4.177426 4.613229 5.030160 33 H 1.089600 2.103244 2.807587 3.541026 2.625649 34 H 2.080013 1.092759 2.209635 2.513367 3.542444 6 7 8 9 10 6 H 0.000000 7 H 1.769556 0.000000 8 H 1.767041 1.770370 0.000000 9 Si 3.860139 3.019907 3.128525 0.000000 10 C 4.580290 3.816558 3.166270 1.892242 0.000000 11 H 5.628352 4.703457 4.210047 2.512381 1.096331 12 H 4.725301 4.360339 3.339748 2.489284 1.096255 13 H 4.313321 3.454123 2.685208 2.520835 1.095982 14 C 5.307674 4.741915 4.835976 1.896216 3.093555 15 H 6.220136 5.444347 5.579962 2.499756 3.323230 16 H 5.433783 4.935633 5.305174 2.518945 4.057450 17 H 5.538110 5.273988 5.040230 2.517442 3.290940 18 C 4.465311 2.997655 3.923251 1.895548 3.108595 19 C 4.849095 3.489463 4.791679 2.878273 4.427001 20 C 5.816168 4.326923 5.812034 4.192718 5.552026 21 C 6.385697 4.707559 6.100910 4.726335 5.682636 22 C 6.108544 4.357765 5.455647 4.209802 4.739741 23 C 5.193010 3.525870 4.352340 2.901847 3.355924 24 H 5.355222 3.780307 4.184165 3.032417 2.821329 25 H 6.846974 5.083006 6.048318 5.057415 5.266053 26 H 7.282799 5.610724 7.061382 5.813392 6.726110 27 H 6.377366 5.036120 6.614013 5.032423 6.529771 28 H 4.742737 3.720532 4.972016 2.992200 4.786786 29 C 4.352967 5.568007 4.392755 5.161889 5.291138 30 H 4.595353 6.042790 4.960184 6.024863 6.277599 31 H 4.928619 6.057873 4.643067 5.588471 5.338500 32 H 5.010762 6.068600 5.051002 5.170722 5.431193 33 H 2.394513 3.705943 2.427589 4.315537 4.447813 34 H 3.854947 4.374737 3.878797 3.019817 3.892982 11 12 13 14 15 11 H 0.000000 12 H 1.770280 0.000000 13 H 1.770952 1.766122 0.000000 14 C 3.281318 3.319631 4.060859 0.000000 15 H 3.139066 3.671268 4.318923 1.096404 0.000000 16 H 4.309108 4.313594 4.938603 1.096676 1.766998 17 H 3.534745 3.145571 4.320797 1.096173 1.769315 18 C 3.364599 4.053369 3.323343 3.080436 3.259415 19 C 4.696389 5.283734 4.684942 3.564318 3.786752 20 C 5.702765 6.496012 5.673106 4.861992 4.917621 21 C 5.691401 6.727268 5.625940 5.619547 5.521611 22 C 4.662775 5.826303 4.563993 5.336670 5.182524 23 C 3.363481 4.436724 3.260210 4.185922 4.123618 24 H 2.709729 3.908512 2.553423 4.419295 4.309155 25 H 5.075691 6.358777 4.953812 6.229656 5.992879 26 H 6.688934 7.783581 6.619882 6.657402 6.509596 27 H 6.706939 7.426325 6.692091 5.493920 5.581108 28 H 5.158654 5.481251 5.179515 3.299526 3.712896 29 C 6.215239 4.528105 5.593894 5.492291 6.449574 30 H 7.240493 5.568050 6.504607 6.385690 7.388351 31 H 6.208249 4.447110 5.570303 5.993739 6.855759 32 H 6.250764 4.642237 5.930103 5.111031 6.043619 33 H 5.524227 4.017511 4.374455 5.373179 6.327172 34 H 4.703955 3.499687 4.536564 2.948794 3.997050 16 17 18 19 20 16 H 0.000000 17 H 1.770329 0.000000 18 C 3.318953 4.046774 0.000000 19 C 3.350437 4.601789 1.408647 0.000000 20 C 4.604435 5.929753 2.447650 1.395061 0.000000 21 C 5.584005 6.682643 2.830942 2.417108 1.396602 22 C 5.574248 6.327967 2.446349 2.782506 2.412914 23 C 4.588551 5.101971 1.406536 2.403446 2.784581 24 H 5.040419 5.187199 2.163831 3.397275 3.872017 25 H 6.557690 7.180952 3.426060 3.869807 3.400231 26 H 6.571458 7.731544 3.918018 3.403442 2.158345 27 H 5.040879 6.547546 3.427942 2.154997 1.087299 28 H 2.788089 4.265834 2.167395 1.088998 2.140804 29 C 5.807438 4.844111 6.874896 7.490145 8.824327 30 H 6.578737 5.779827 7.637054 8.138940 9.434451 31 H 6.467230 5.289011 7.347911 8.119469 9.451000 32 H 5.365158 4.328692 6.950962 7.498394 8.869628 33 H 5.728624 5.124707 5.691409 6.364827 7.568257 34 H 3.113230 2.478618 4.703252 5.149000 6.529853 21 22 23 24 25 21 C 0.000000 22 C 1.395090 0.000000 23 C 2.418518 1.396934 0.000000 24 H 3.394642 2.142891 1.087631 0.000000 25 H 2.156082 1.087318 2.155747 2.460426 0.000000 26 H 1.087076 2.157412 3.405072 4.290607 2.486981 27 H 2.157436 3.399978 3.871865 4.959316 4.301218 28 H 3.394126 3.871286 3.398544 4.311044 4.958603 29 C 9.557486 9.103824 7.814283 7.685572 9.872513 30 H 10.220080 9.845464 8.608208 8.536907 10.632527 31 H 10.067748 9.477802 8.148524 7.875049 10.162612 32 H 9.684102 9.287673 7.984862 7.907216 10.105439 33 H 8.143397 7.645332 6.453862 6.326535 8.342834 34 H 7.400415 7.114651 5.868752 5.977982 8.011713 26 27 28 29 30 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.289482 2.458333 0.000000 29 C 10.608142 9.409751 7.083150 0.000000 30 H 11.243775 9.946589 7.667119 1.098916 0.000000 31 H 11.126924 10.118506 7.821051 1.099016 1.760479 32 H 10.747121 9.412673 7.000890 1.095750 1.774112 33 H 9.143371 8.217051 6.163090 2.206595 2.574946 34 H 8.459418 7.068978 4.638143 2.706199 3.479313 31 32 33 34 31 H 0.000000 32 H 1.774373 0.000000 33 H 2.578069 3.108522 0.000000 34 H 3.474369 2.392452 3.055714 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2649699 0.2935294 0.2867243 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.4009127089 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006056 -0.006244 -0.003685 Rot= 1.000000 0.000064 0.000210 -0.000302 Ang= 0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942646755 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001521990 0.000660692 0.001584943 2 6 0.001404622 -0.000822097 -0.000612634 3 6 -0.001477306 0.000468066 0.000359618 4 1 0.000209624 -0.000542624 0.000353038 5 6 0.001150439 0.000582415 -0.001604059 6 1 -0.000133555 -0.000112547 -0.000082974 7 1 -0.000011209 0.000012136 -0.000022855 8 1 0.000063133 0.000365493 -0.000107877 9 14 -0.001068996 -0.000113181 0.000917632 10 6 0.000001725 0.000250992 0.000173626 11 1 -0.000079705 -0.000024949 0.000055179 12 1 0.000052800 0.000000662 -0.000021189 13 1 0.000016942 -0.000007575 0.000018118 14 6 0.000062611 -0.000040974 -0.000075897 15 1 0.000036269 -0.000046595 0.000019126 16 1 0.000018456 0.000060021 -0.000026305 17 1 0.000025776 0.000022372 0.000070579 18 6 0.000041481 0.000022090 -0.000052666 19 6 -0.000001546 -0.000013618 0.000034197 20 6 0.000018543 -0.000000916 -0.000006550 21 6 0.000009973 0.000004381 -0.000017202 22 6 -0.000010546 -0.000002980 -0.000013540 23 6 -0.000011123 -0.000022070 0.000027201 24 1 0.000010520 0.000008706 -0.000010412 25 1 0.000001378 0.000002571 -0.000003057 26 1 -0.000000637 0.000002912 -0.000004994 27 1 -0.000001658 0.000000212 -0.000001231 28 1 0.000028034 0.000017499 -0.000003108 29 6 0.000031992 -0.000096900 -0.000054311 30 1 -0.000038581 0.000056943 -0.000010471 31 1 0.000031601 0.000004801 0.000003913 32 1 -0.000010276 -0.000015657 0.000002405 33 1 0.000313122 -0.000152542 -0.000134576 34 1 0.000838086 -0.000527740 -0.000753669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604059 RMS 0.000437853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001536198 RMS 0.000275865 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 25 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00090 0.00110 0.00179 0.00240 0.00256 Eigenvalues --- 0.00333 0.01216 0.01271 0.01964 0.02018 Eigenvalues --- 0.02089 0.02135 0.02146 0.02353 0.02393 Eigenvalues --- 0.02492 0.02636 0.02729 0.02952 0.03130 Eigenvalues --- 0.03162 0.03568 0.03777 0.04298 0.04547 Eigenvalues --- 0.05171 0.05300 0.05355 0.05454 0.05502 Eigenvalues --- 0.07101 0.07154 0.08282 0.09148 0.11928 Eigenvalues --- 0.12151 0.12707 0.13315 0.13474 0.14170 Eigenvalues --- 0.14402 0.14553 0.15115 0.15268 0.15824 Eigenvalues --- 0.15908 0.15990 0.16007 0.16017 0.16081 Eigenvalues --- 0.16156 0.16223 0.16468 0.16704 0.17069 Eigenvalues --- 0.17435 0.17985 0.19035 0.19695 0.19829 Eigenvalues --- 0.19904 0.20696 0.21974 0.22014 0.23461 Eigenvalues --- 0.27598 0.32280 0.33059 0.33753 0.33849 Eigenvalues --- 0.33921 0.33968 0.33998 0.34007 0.34069 Eigenvalues --- 0.34110 0.34126 0.34244 0.34439 0.34512 Eigenvalues --- 0.34618 0.34939 0.35113 0.35125 0.35128 Eigenvalues --- 0.35152 0.35253 0.36075 0.41101 0.41375 Eigenvalues --- 0.43398 0.45585 0.45899 0.46359 0.59711 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.94651311D-04 EMin= 9.03081969D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01821137 RMS(Int)= 0.00031024 Iteration 2 RMS(Cart)= 0.00034838 RMS(Int)= 0.00003323 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003323 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52964 0.00000 0.00000 0.00020 0.00020 2.52984 R2 2.84108 0.00003 0.00000 -0.00007 -0.00007 2.84101 R3 2.05905 0.00008 0.00000 -0.00005 -0.00005 2.05900 R4 2.85305 -0.00082 0.00000 -0.00243 -0.00243 2.85061 R5 2.06502 -0.00015 0.00000 -0.00013 -0.00013 2.06489 R6 2.08683 -0.00005 0.00000 -0.00060 -0.00060 2.08624 R7 2.90977 -0.00154 0.00000 -0.00150 -0.00150 2.90827 R8 3.63459 0.00090 0.00000 0.00223 0.00223 3.63682 R9 2.07375 0.00011 0.00000 0.00013 0.00013 2.07389 R10 2.06921 -0.00002 0.00000 -0.00009 -0.00009 2.06912 R11 2.07214 -0.00018 0.00000 -0.00002 -0.00002 2.07212 R12 3.57582 0.00010 0.00000 -0.00021 -0.00021 3.57561 R13 3.58333 0.00000 0.00000 -0.00023 -0.00023 3.58310 R14 3.58207 0.00003 0.00000 0.00011 0.00011 3.58218 R15 2.07177 0.00003 0.00000 -0.00007 -0.00007 2.07170 R16 2.07162 -0.00003 0.00000 -0.00011 -0.00011 2.07151 R17 2.07111 0.00001 0.00000 0.00003 0.00003 2.07113 R18 2.07190 -0.00002 0.00000 -0.00004 -0.00004 2.07186 R19 2.07242 0.00004 0.00000 0.00003 0.00003 2.07245 R20 2.07147 -0.00006 0.00000 0.00002 0.00002 2.07149 R21 2.66196 0.00003 0.00000 -0.00005 -0.00005 2.66191 R22 2.65797 0.00001 0.00000 0.00005 0.00005 2.65802 R23 2.63628 0.00000 0.00000 0.00002 0.00002 2.63630 R24 2.05791 0.00001 0.00000 0.00001 0.00001 2.05792 R25 2.63919 -0.00002 0.00000 -0.00004 -0.00004 2.63916 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63634 0.00001 0.00000 0.00004 0.00004 2.63638 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63982 -0.00001 0.00000 -0.00005 -0.00005 2.63977 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05532 -0.00001 0.00000 -0.00003 -0.00003 2.05529 R32 2.07665 -0.00003 0.00000 -0.00008 -0.00008 2.07657 R33 2.07684 -0.00003 0.00000 -0.00010 -0.00010 2.07673 R34 2.07067 -0.00001 0.00000 -0.00006 -0.00006 2.07061 A1 2.17473 0.00010 0.00000 0.00031 0.00030 2.17503 A2 2.08883 -0.00016 0.00000 -0.00050 -0.00050 2.08833 A3 2.01959 0.00006 0.00000 0.00022 0.00022 2.01981 A4 2.22443 -0.00049 0.00000 0.00035 0.00024 2.22467 A5 2.04673 0.00026 0.00000 0.00083 0.00073 2.04745 A6 2.01198 0.00023 0.00000 -0.00143 -0.00153 2.01045 A7 1.86810 0.00030 0.00000 0.00153 0.00119 1.86928 A8 1.99901 -0.00056 0.00000 -0.00654 -0.00658 1.99243 A9 1.92907 0.00034 0.00000 0.00592 0.00588 1.93494 A10 1.89035 -0.00065 0.00000 -0.02386 -0.02389 1.86646 A11 1.81510 0.00038 0.00000 0.02615 0.02613 1.84123 A12 1.95050 0.00027 0.00000 -0.00079 -0.00073 1.94977 A13 1.94214 0.00014 0.00000 -0.00153 -0.00153 1.94061 A14 1.93674 0.00007 0.00000 -0.00007 -0.00007 1.93667 A15 1.94940 -0.00052 0.00000 0.00118 0.00118 1.95057 A16 1.87861 0.00002 0.00000 0.00214 0.00214 1.88075 A17 1.87280 0.00015 0.00000 -0.00031 -0.00031 1.87249 A18 1.88093 0.00016 0.00000 -0.00138 -0.00138 1.87955 A19 1.91820 0.00026 0.00000 0.00011 0.00011 1.91831 A20 1.91678 -0.00005 0.00000 -0.00063 -0.00063 1.91615 A21 1.89603 -0.00013 0.00000 -0.00004 -0.00004 1.89599 A22 1.91090 -0.00006 0.00000 0.00006 0.00006 1.91096 A23 1.92523 -0.00004 0.00000 0.00021 0.00021 1.92544 A24 1.89652 0.00002 0.00000 0.00028 0.00028 1.89680 A25 1.94835 0.00016 0.00000 -0.00021 -0.00021 1.94814 A26 1.91864 -0.00009 0.00000 -0.00071 -0.00071 1.91792 A27 1.95974 -0.00003 0.00000 0.00036 0.00036 1.96009 A28 1.87944 -0.00002 0.00000 0.00036 0.00036 1.87980 A29 1.88082 -0.00006 0.00000 -0.00004 -0.00004 1.88078 A30 1.87346 0.00004 0.00000 0.00029 0.00029 1.87375 A31 1.92727 -0.00009 0.00000 0.00034 0.00034 1.92761 A32 1.95185 0.00009 0.00000 0.00047 0.00047 1.95232 A33 1.95036 0.00002 0.00000 -0.00122 -0.00122 1.94914 A34 1.87377 -0.00002 0.00000 0.00006 0.00006 1.87382 A35 1.87796 0.00002 0.00000 0.00034 0.00034 1.87831 A36 1.87919 -0.00002 0.00000 0.00004 0.00004 1.87923 A37 2.10239 0.00006 0.00000 -0.00006 -0.00006 2.10233 A38 2.13452 -0.00004 0.00000 0.00007 0.00007 2.13459 A39 2.04627 -0.00002 0.00000 -0.00001 -0.00001 2.04626 A40 2.12265 0.00001 0.00000 0.00002 0.00002 2.12266 A41 2.09191 0.00002 0.00000 0.00007 0.00007 2.09198 A42 2.06863 -0.00004 0.00000 -0.00009 -0.00009 2.06855 A43 2.09362 -0.00001 0.00000 0.00000 0.00000 2.09361 A44 2.09392 0.00000 0.00000 -0.00003 -0.00003 2.09389 A45 2.09565 0.00000 0.00000 0.00004 0.00004 2.09569 A46 2.08759 0.00000 0.00000 0.00000 0.00000 2.08759 A47 2.09744 0.00000 0.00000 0.00005 0.00005 2.09749 A48 2.09815 0.00000 0.00000 -0.00005 -0.00005 2.09810 A49 2.09519 0.00001 0.00000 0.00000 0.00000 2.09519 A50 2.09563 0.00000 0.00000 -0.00004 -0.00004 2.09559 A51 2.09236 -0.00001 0.00000 0.00004 0.00004 2.09240 A52 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A53 2.09104 -0.00001 0.00000 -0.00002 -0.00002 2.09102 A54 2.07109 0.00001 0.00000 0.00002 0.00002 2.07111 A55 1.94262 0.00009 0.00000 0.00034 0.00034 1.94297 A56 1.94631 -0.00003 0.00000 -0.00011 -0.00011 1.94620 A57 1.94735 0.00000 0.00000 0.00013 0.00013 1.94748 A58 1.85783 -0.00001 0.00000 -0.00006 -0.00006 1.85777 A59 1.88277 -0.00004 0.00000 -0.00012 -0.00012 1.88265 A60 1.88305 0.00000 0.00000 -0.00021 -0.00021 1.88284 D1 -3.13690 -0.00020 0.00000 0.01214 0.01215 -3.12476 D2 -0.00680 0.00007 0.00000 -0.01595 -0.01596 -0.02276 D3 0.01460 -0.00035 0.00000 0.00833 0.00834 0.02293 D4 -3.13848 -0.00008 0.00000 -0.01976 -0.01977 3.12493 D5 2.11505 -0.00008 0.00000 -0.00306 -0.00306 2.11199 D6 -2.09627 -0.00006 0.00000 -0.00298 -0.00298 -2.09925 D7 0.01084 -0.00009 0.00000 -0.00323 -0.00323 0.00761 D8 -1.03610 0.00006 0.00000 0.00062 0.00062 -1.03549 D9 1.03577 0.00008 0.00000 0.00070 0.00070 1.03646 D10 -3.14031 0.00006 0.00000 0.00044 0.00044 -3.13986 D11 2.09439 0.00045 0.00000 0.00000 0.00000 2.09439 D12 -0.00118 0.00141 0.00000 0.03306 0.03308 0.03190 D13 -2.22296 0.00122 0.00000 0.03441 0.03443 -2.18853 D14 -1.03591 0.00019 0.00000 0.02760 0.02758 -1.00832 D15 -3.13147 0.00115 0.00000 0.06066 0.06066 -3.07082 D16 0.92993 0.00096 0.00000 0.06201 0.06201 0.99194 D17 1.02598 -0.00035 0.00000 -0.02438 -0.02432 1.00165 D18 3.11738 -0.00019 0.00000 -0.02273 -0.02268 3.09471 D19 -1.06659 -0.00028 0.00000 -0.02374 -0.02368 -1.09027 D20 -1.05717 0.00009 0.00000 -0.00522 -0.00528 -1.06245 D21 1.03424 0.00025 0.00000 -0.00357 -0.00364 1.03060 D22 3.13345 0.00016 0.00000 -0.00458 -0.00464 3.12881 D23 -3.04643 -0.00013 0.00000 -0.02236 -0.02234 -3.06878 D24 -0.95503 0.00004 0.00000 -0.02071 -0.02070 -0.97572 D25 1.14419 -0.00006 0.00000 -0.02172 -0.02170 1.12248 D26 1.17757 -0.00033 0.00000 -0.00333 -0.00338 1.17419 D27 -0.92569 -0.00039 0.00000 -0.00307 -0.00313 -0.92881 D28 -2.99774 -0.00030 0.00000 -0.00302 -0.00307 -3.00081 D29 -3.10610 0.00036 0.00000 0.01482 0.01488 -3.09122 D30 1.07383 0.00030 0.00000 0.01508 0.01513 1.08896 D31 -0.99822 0.00039 0.00000 0.01513 0.01518 -0.98304 D32 -1.07071 -0.00006 0.00000 0.00127 0.00127 -1.06944 D33 3.10922 -0.00012 0.00000 0.00152 0.00152 3.11074 D34 1.03717 -0.00004 0.00000 0.00157 0.00157 1.03874 D35 -3.08142 -0.00003 0.00000 0.00242 0.00242 -3.07900 D36 -0.99693 -0.00001 0.00000 0.00226 0.00226 -0.99467 D37 1.08737 -0.00004 0.00000 0.00237 0.00237 1.08975 D38 -0.97461 0.00004 0.00000 0.00175 0.00175 -0.97286 D39 1.10987 0.00005 0.00000 0.00159 0.00159 1.11147 D40 -3.08901 0.00002 0.00000 0.00170 0.00170 -3.08730 D41 1.11158 -0.00001 0.00000 0.00226 0.00226 1.11384 D42 -3.08712 0.00001 0.00000 0.00210 0.00210 -3.08502 D43 -1.00281 -0.00002 0.00000 0.00221 0.00221 -1.00060 D44 -3.07540 0.00016 0.00000 0.00020 0.00020 -3.07521 D45 -0.99004 0.00013 0.00000 0.00080 0.00080 -0.98923 D46 1.11810 0.00018 0.00000 0.00033 0.00033 1.11843 D47 1.10011 -0.00009 0.00000 0.00041 0.00041 1.10052 D48 -3.09771 -0.00012 0.00000 0.00102 0.00102 -3.09669 D49 -0.98957 -0.00007 0.00000 0.00055 0.00055 -0.98902 D50 -1.00365 -0.00002 0.00000 -0.00005 -0.00005 -1.00370 D51 1.08172 -0.00004 0.00000 0.00056 0.00056 1.08227 D52 -3.09333 0.00001 0.00000 0.00009 0.00009 -3.09325 D53 1.08079 -0.00011 0.00000 0.00087 0.00087 1.08166 D54 -2.06095 -0.00010 0.00000 0.00099 0.00099 -2.05996 D55 -3.09886 0.00011 0.00000 0.00112 0.00112 -3.09774 D56 0.04258 0.00011 0.00000 0.00124 0.00124 0.04382 D57 -1.00398 0.00002 0.00000 0.00150 0.00150 -1.00249 D58 2.13746 0.00002 0.00000 0.00161 0.00161 2.13908 D59 -3.14102 0.00000 0.00000 0.00010 0.00010 -3.14092 D60 0.00230 0.00001 0.00000 0.00006 0.00006 0.00236 D61 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D62 -3.13915 0.00001 0.00000 -0.00005 -0.00005 -3.13920 D63 -3.14092 0.00000 0.00000 0.00005 0.00005 -3.14088 D64 -0.00113 0.00000 0.00000 -0.00020 -0.00020 -0.00133 D65 0.00053 0.00000 0.00000 0.00016 0.00016 0.00068 D66 3.14031 0.00000 0.00000 -0.00009 -0.00009 3.14023 D67 -0.00102 0.00000 0.00000 0.00003 0.00003 -0.00099 D68 -3.14157 0.00000 0.00000 0.00006 0.00006 -3.14151 D69 3.13887 -0.00001 0.00000 0.00007 0.00007 3.13894 D70 -0.00168 0.00000 0.00000 0.00010 0.00010 -0.00158 D71 0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D72 -3.14097 0.00000 0.00000 0.00004 0.00004 -3.14093 D73 3.14063 0.00000 0.00000 -0.00023 -0.00023 3.14040 D74 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D75 0.00113 0.00000 0.00000 0.00035 0.00035 0.00148 D76 -3.14071 0.00000 0.00000 0.00012 0.00012 -3.14059 D77 -3.14101 0.00000 0.00000 0.00011 0.00011 -3.14089 D78 0.00034 0.00000 0.00000 -0.00012 -0.00012 0.00022 D79 -0.00145 0.00000 0.00000 -0.00033 -0.00033 -0.00179 D80 -3.14126 0.00000 0.00000 -0.00009 -0.00009 -3.14135 D81 3.14039 0.00000 0.00000 -0.00010 -0.00010 3.14028 D82 0.00058 0.00000 0.00000 0.00014 0.00014 0.00072 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.086631 0.001800 NO RMS Displacement 0.018233 0.001200 NO Predicted change in Energy=-1.498106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463656 -0.492661 0.481120 2 6 0 0.416409 0.430582 0.887714 3 6 0 1.446443 0.297424 1.981702 4 1 0 2.435682 0.452731 1.516860 5 6 0 1.478264 -1.087749 2.651614 6 1 0 1.659233 -1.880665 1.914770 7 1 0 2.273492 -1.141643 3.402331 8 1 0 0.530730 -1.318775 3.152771 9 14 0 1.258824 1.709860 3.275383 10 6 0 -0.370594 1.509741 4.216183 11 1 0 -0.536190 2.335934 4.917501 12 1 0 -1.209537 1.498083 3.510715 13 1 0 -0.409660 0.574438 4.786175 14 6 0 1.280553 3.390735 2.398250 15 1 0 1.242261 4.205516 3.130858 16 1 0 2.190974 3.528745 1.802577 17 1 0 0.422353 3.508003 1.726416 18 6 0 2.725050 1.631729 4.474300 19 6 0 4.041199 1.810379 4.005209 20 6 0 5.137944 1.756962 4.865744 21 6 0 4.944061 1.522698 6.228818 22 6 0 3.650748 1.343565 6.720333 23 6 0 2.558528 1.397058 5.851114 24 1 0 1.560163 1.254570 6.258383 25 1 0 3.491142 1.161657 7.780381 26 1 0 5.796027 1.480963 6.902713 27 1 0 6.142553 1.898730 4.474746 28 1 0 4.219090 1.996924 2.947152 29 6 0 -1.452317 -0.297432 -0.634516 30 1 0 -1.309281 -1.041895 -1.430027 31 1 0 -2.486458 -0.414214 -0.281487 32 1 0 -1.360840 0.697365 -1.084635 33 1 0 -0.494965 -1.462618 0.976479 34 1 0 0.425648 1.383886 0.353765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338735 0.000000 3 C 2.554302 1.508480 0.000000 4 H 3.220665 2.115131 1.103989 0.000000 5 C 2.972579 2.558165 1.538993 2.139484 0.000000 6 H 2.913514 2.818035 2.189482 2.491172 1.097453 7 H 4.055444 3.499135 2.184745 2.474537 1.094929 8 H 2.967994 2.864228 2.195913 3.072992 1.096518 9 Si 3.952966 2.836754 1.924522 2.461253 2.874693 10 C 4.238982 3.586456 3.124779 4.034699 3.551494 11 H 5.261909 4.558179 4.087209 4.893142 4.573169 12 H 3.701060 3.265485 3.291458 4.284371 3.827382 13 H 4.435664 3.987616 3.374452 4.335805 3.299011 14 C 4.668878 3.433798 3.125637 3.277658 4.490001 15 H 5.657220 4.468093 4.078656 4.255895 5.320154 16 H 4.996501 3.685739 3.320821 3.098933 4.747720 17 H 4.282650 3.189667 3.379608 3.664983 4.805401 18 C 5.534109 4.431272 3.102942 3.196908 3.503173 19 C 6.165786 4.976115 3.621653 3.257726 4.098782 20 C 7.460808 6.314816 4.906641 4.496473 5.136927 21 C 8.145005 7.086589 5.636721 5.444203 5.623396 22 C 7.695962 6.731562 5.329915 5.417204 5.213967 23 C 6.445267 5.491638 4.173520 4.437634 4.192617 24 H 6.365958 5.552586 4.383955 4.887895 4.301389 25 H 8.465010 7.582698 6.209055 6.391265 5.951114 26 H 9.182357 8.137801 6.673529 6.430909 6.581277 27 H 8.081448 6.914549 5.552738 4.957913 5.830821 28 H 5.848715 4.599467 3.392339 2.758770 4.136990 29 C 1.503399 2.517802 3.949844 4.506407 4.473428 30 H 2.160839 3.243165 4.585596 4.994276 4.942904 31 H 2.163204 3.241504 4.593057 5.311601 4.977525 32 H 2.161641 2.668323 4.176508 4.608818 5.020627 33 H 1.089576 2.103018 2.806650 3.542493 2.615384 34 H 2.080508 1.092692 2.207397 2.502014 3.535122 6 7 8 9 10 6 H 0.000000 7 H 1.770961 0.000000 8 H 1.766886 1.769428 0.000000 9 Si 3.860500 3.029313 3.117336 0.000000 10 C 4.572915 3.831891 3.153369 1.892130 0.000000 11 H 5.622809 4.720551 4.196366 2.512090 1.096295 12 H 4.710926 4.371658 3.330367 2.488581 1.096196 13 H 4.307298 3.472645 2.671441 2.521014 1.095997 14 C 5.307053 4.747269 4.828149 1.896095 3.093430 15 H 6.220477 5.452454 5.569969 2.499893 3.323618 16 H 5.436640 4.937464 5.298857 2.519207 4.057524 17 H 5.532006 5.277748 5.034285 2.516407 3.289492 18 C 4.474826 3.007426 3.907294 1.895607 3.108780 19 C 4.864926 3.493235 4.779294 2.878257 4.427055 20 C 5.834553 4.329963 5.798350 4.192737 5.552211 21 C 6.401873 4.713776 6.083874 4.726392 5.682994 22 C 6.120067 4.368322 5.435997 4.209888 4.740208 23 C 5.200673 3.538755 4.332293 2.901976 3.356405 24 H 5.357843 3.795749 4.162530 3.032554 2.821970 25 H 6.856894 5.094623 6.027549 5.057547 5.266657 26 H 7.300217 5.615959 7.044427 5.813444 6.726476 27 H 6.398239 5.036227 6.602463 5.032390 6.529874 28 H 4.759661 3.720638 4.963884 2.992210 4.786752 29 C 4.322873 5.557921 4.395357 5.163992 5.288221 30 H 4.550086 6.016469 4.946145 6.025629 6.266712 31 H 4.915362 6.062738 4.660020 5.584814 5.329871 32 H 4.976295 6.059966 5.059493 5.186284 5.453367 33 H 2.386572 3.694880 2.410185 4.292475 4.398417 34 H 3.823057 4.368819 3.892282 3.055534 3.945645 11 12 13 14 15 11 H 0.000000 12 H 1.770434 0.000000 13 H 1.770910 1.766273 0.000000 14 C 3.280212 3.319678 4.060854 0.000000 15 H 3.138523 3.672302 4.318987 1.096380 0.000000 16 H 4.308477 4.313328 4.938935 1.096694 1.767032 17 H 3.532079 3.144292 4.319743 1.096184 1.769529 18 C 3.365712 4.053064 3.322880 3.080691 3.260043 19 C 4.696912 5.283208 4.684827 3.563848 3.786189 20 C 5.703831 6.495663 5.672795 4.861811 4.917478 21 C 5.693334 6.727218 5.625188 5.619974 5.522517 22 C 4.665345 5.826482 4.562831 5.337522 5.184198 23 C 3.366066 4.436889 3.258978 4.186913 4.125505 24 H 2.713302 3.908991 2.551504 4.420635 4.311677 25 H 5.078820 6.359215 4.952408 6.230797 5.995049 26 H 6.690965 7.783564 6.619068 6.657847 6.510520 27 H 6.707666 7.425840 6.691952 5.493356 5.580337 28 H 5.158478 5.480551 5.179846 3.298334 3.711218 29 C 6.212793 4.523909 5.588487 5.501711 6.458741 30 H 7.231771 5.556291 6.485602 6.403995 7.405901 31 H 6.196478 4.434885 5.565225 5.987404 6.847580 32 H 6.276193 4.667043 5.948636 5.134363 6.070720 33 H 5.473788 3.962161 4.320956 5.359938 6.307697 34 H 4.760170 3.557135 4.582489 2.989686 4.042363 16 17 18 19 20 16 H 0.000000 17 H 1.770381 0.000000 18 C 3.319941 4.046441 0.000000 19 C 3.350776 4.601182 1.408621 0.000000 20 C 4.605089 5.929446 2.447646 1.395071 0.000000 21 C 5.585277 6.682732 2.830942 2.417097 1.396582 22 C 5.575866 6.328234 2.446349 2.782493 2.412914 23 C 4.590189 5.102202 1.406562 2.403438 2.784578 24 H 5.042222 5.187610 2.163830 3.397243 3.871997 25 H 6.559549 7.181456 3.426082 3.869797 3.400214 26 H 6.572762 7.731709 3.918012 3.403449 2.158354 27 H 5.041073 6.547043 3.427918 2.154984 1.087297 28 H 2.787434 4.264830 2.167419 1.089004 2.140764 29 C 5.818301 4.854866 6.875468 7.493240 8.826378 30 H 6.602444 5.802005 7.634472 8.142782 9.435945 31 H 6.462865 5.279834 7.345965 8.120030 9.451958 32 H 5.382201 4.356773 6.961989 7.505155 8.874906 33 H 5.728037 5.109887 5.672585 6.361014 7.564506 34 H 3.133026 2.529042 4.725196 5.156273 6.534743 21 22 23 24 25 21 C 0.000000 22 C 1.395111 0.000000 23 C 2.418515 1.396907 0.000000 24 H 3.394633 2.142864 1.087614 0.000000 25 H 2.156078 1.087320 2.155749 2.460446 0.000000 26 H 1.087071 2.157398 3.405041 4.290567 2.486916 27 H 2.157441 3.399995 3.871860 4.959295 4.301218 28 H 3.394084 3.871278 3.398573 4.311060 4.958597 29 C 9.556771 9.100986 7.811630 7.680872 9.867990 30 H 10.214663 9.834667 8.597875 8.521685 10.617501 31 H 10.067190 9.475261 8.145022 7.869554 10.159173 32 H 9.691210 9.297909 7.997226 7.922288 10.116610 33 H 8.129095 7.619282 6.423677 6.285314 8.310773 34 H 7.412932 7.136952 5.896625 6.014013 8.037491 26 27 28 29 30 26 H 0.000000 27 H 2.487897 0.000000 28 H 4.289453 2.458230 0.000000 29 C 10.607120 9.413275 7.089237 0.000000 30 H 11.237650 9.952058 7.678347 1.098874 0.000000 31 H 11.126724 10.120835 7.823176 1.098961 1.760362 32 H 10.753255 9.415461 7.005697 1.095717 1.773973 33 H 9.130252 8.221507 6.170437 2.206691 2.575148 34 H 8.469894 7.066155 4.635911 2.707450 3.475099 31 32 33 34 31 H 0.000000 32 H 1.774168 0.000000 33 H 2.578309 3.108610 0.000000 34 H 3.480959 2.394128 3.055795 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2647970 0.2935276 0.2868045 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.3746345095 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001561 0.005997 0.000665 Rot= 1.000000 -0.000460 -0.000162 -0.000331 Ang= -0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942795771 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001485665 0.000789617 0.001540304 2 6 0.002216737 -0.000672737 -0.002260040 3 6 -0.000571056 -0.002216263 0.000373335 4 1 -0.000157005 0.002207014 0.000432798 5 6 -0.000026095 -0.000065634 -0.000047790 6 1 -0.000012532 0.000002611 0.000010549 7 1 0.000005683 -0.000001854 0.000001016 8 1 0.000015122 -0.000003643 0.000020326 9 14 0.000004147 -0.000013729 -0.000022006 10 6 0.000013772 -0.000034358 -0.000013783 11 1 0.000002305 0.000011477 0.000004833 12 1 -0.000005636 0.000001552 0.000005849 13 1 -0.000004331 0.000016103 0.000009021 14 6 -0.000038379 -0.000003986 -0.000031883 15 1 0.000011408 0.000006726 0.000004902 16 1 0.000004803 0.000001093 0.000011379 17 1 0.000013251 -0.000012603 -0.000001293 18 6 -0.000022340 -0.000007286 0.000016730 19 6 0.000024196 -0.000004290 0.000003044 20 6 -0.000000600 -0.000007605 -0.000012892 21 6 -0.000009934 0.000025628 0.000012340 22 6 0.000020343 -0.000031547 -0.000006264 23 6 -0.000004088 0.000022090 -0.000009279 24 1 0.000000937 0.000004919 0.000000440 25 1 -0.000000900 0.000002138 -0.000003051 26 1 0.000005331 0.000001109 -0.000004389 27 1 0.000001963 -0.000003329 -0.000000148 28 1 -0.000002359 0.000006217 -0.000001349 29 6 -0.000014349 -0.000012599 -0.000009496 30 1 -0.000005729 0.000002072 0.000001530 31 1 0.000001595 0.000004523 0.000003769 32 1 0.000006741 0.000006901 0.000005311 33 1 0.000017549 -0.000015002 -0.000003109 34 1 -0.000004886 -0.000005323 -0.000030704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260040 RMS 0.000506419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001764397 RMS 0.000213099 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 25 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.49D-04 DEPred=-1.50D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.1467D+00 3.8792D-01 Trust test= 9.95D-01 RLast= 1.29D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00110 0.00179 0.00240 0.00256 Eigenvalues --- 0.00332 0.01226 0.01273 0.01960 0.02018 Eigenvalues --- 0.02089 0.02135 0.02146 0.02352 0.02394 Eigenvalues --- 0.02492 0.02636 0.02728 0.02953 0.03122 Eigenvalues --- 0.03164 0.03585 0.03785 0.04290 0.04554 Eigenvalues --- 0.05178 0.05305 0.05354 0.05453 0.05503 Eigenvalues --- 0.07101 0.07151 0.08284 0.09149 0.11928 Eigenvalues --- 0.12147 0.12697 0.13310 0.13450 0.14170 Eigenvalues --- 0.14403 0.14556 0.15117 0.15266 0.15825 Eigenvalues --- 0.15909 0.15990 0.16007 0.16017 0.16080 Eigenvalues --- 0.16157 0.16225 0.16463 0.16703 0.17068 Eigenvalues --- 0.17468 0.17982 0.19041 0.19695 0.19829 Eigenvalues --- 0.19907 0.20671 0.21974 0.22014 0.23461 Eigenvalues --- 0.27642 0.32288 0.33071 0.33754 0.33849 Eigenvalues --- 0.33921 0.33972 0.33998 0.34007 0.34070 Eigenvalues --- 0.34110 0.34126 0.34245 0.34439 0.34512 Eigenvalues --- 0.34618 0.34939 0.35114 0.35125 0.35128 Eigenvalues --- 0.35152 0.35262 0.36075 0.41100 0.41375 Eigenvalues --- 0.43397 0.45585 0.45899 0.46359 0.59711 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.80759176D-07 EMin= 9.03149247D-04 Quartic linear search produced a step of 0.00988. Iteration 1 RMS(Cart)= 0.00153615 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52984 -0.00003 0.00000 -0.00002 -0.00002 2.52982 R2 2.84101 0.00001 0.00000 0.00004 0.00004 2.84105 R3 2.05900 0.00001 0.00000 0.00001 0.00001 2.05901 R4 2.85061 0.00005 -0.00002 0.00022 0.00019 2.85081 R5 2.06489 0.00001 0.00000 0.00001 0.00000 2.06489 R6 2.08624 -0.00001 -0.00001 -0.00005 -0.00005 2.08618 R7 2.90827 0.00005 -0.00001 0.00024 0.00023 2.90850 R8 3.63682 -0.00003 0.00002 -0.00019 -0.00017 3.63665 R9 2.07389 -0.00001 0.00000 -0.00006 -0.00006 2.07382 R10 2.06912 0.00001 0.00000 0.00001 0.00001 2.06913 R11 2.07212 0.00000 0.00000 -0.00002 -0.00002 2.07210 R12 3.57561 0.00000 0.00000 0.00000 0.00000 3.57560 R13 3.58310 0.00000 0.00000 0.00002 0.00002 3.58312 R14 3.58218 0.00000 0.00000 0.00001 0.00001 3.58219 R15 2.07170 0.00001 0.00000 0.00003 0.00003 2.07173 R16 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R17 2.07113 -0.00001 0.00000 -0.00003 -0.00003 2.07111 R18 2.07186 0.00001 0.00000 0.00002 0.00002 2.07188 R19 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R20 2.07149 -0.00001 0.00000 -0.00005 -0.00005 2.07144 R21 2.66191 0.00002 0.00000 0.00004 0.00004 2.66194 R22 2.65802 -0.00001 0.00000 -0.00002 -0.00002 2.65799 R23 2.63630 0.00000 0.00000 -0.00001 -0.00001 2.63629 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R25 2.63916 0.00000 0.00000 0.00001 0.00001 2.63916 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63638 -0.00001 0.00000 -0.00002 -0.00002 2.63636 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00001 0.00000 0.00002 0.00002 2.63979 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07657 0.00000 0.00000 -0.00002 -0.00002 2.07655 R33 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 R34 2.07061 0.00001 0.00000 0.00001 0.00001 2.07062 A1 2.17503 -0.00002 0.00000 -0.00013 -0.00013 2.17490 A2 2.08833 0.00000 0.00000 0.00003 0.00003 2.08836 A3 2.01981 0.00002 0.00000 0.00010 0.00010 2.01992 A4 2.22467 -0.00003 0.00000 -0.00013 -0.00013 2.22455 A5 2.04745 0.00002 0.00001 -0.00013 -0.00012 2.04733 A6 2.01045 0.00003 -0.00002 0.00026 0.00024 2.01069 A7 1.86928 0.00001 0.00001 0.00012 0.00013 1.86941 A8 1.99243 0.00017 -0.00007 -0.00008 -0.00014 1.99229 A9 1.93494 -0.00025 0.00006 -0.00034 -0.00029 1.93465 A10 1.86646 0.00058 -0.00024 -0.00014 -0.00038 1.86608 A11 1.84123 -0.00062 0.00026 0.00019 0.00044 1.84167 A12 1.94977 0.00008 -0.00001 0.00028 0.00027 1.95005 A13 1.94061 0.00001 -0.00002 0.00003 0.00002 1.94063 A14 1.93667 -0.00001 0.00000 -0.00025 -0.00025 1.93642 A15 1.95057 0.00002 0.00001 0.00021 0.00023 1.95080 A16 1.88075 0.00000 0.00002 0.00004 0.00006 1.88081 A17 1.87249 -0.00001 0.00000 0.00008 0.00008 1.87257 A18 1.87955 -0.00001 -0.00001 -0.00012 -0.00013 1.87942 A19 1.91831 0.00000 0.00000 -0.00014 -0.00014 1.91818 A20 1.91615 -0.00003 -0.00001 -0.00029 -0.00030 1.91585 A21 1.89599 0.00002 0.00000 0.00034 0.00034 1.89633 A22 1.91096 0.00001 0.00000 0.00017 0.00017 1.91113 A23 1.92544 -0.00002 0.00000 -0.00007 -0.00007 1.92537 A24 1.89680 0.00001 0.00000 0.00000 0.00000 1.89680 A25 1.94814 -0.00001 0.00000 -0.00011 -0.00011 1.94803 A26 1.91792 0.00001 -0.00001 0.00011 0.00010 1.91803 A27 1.96009 0.00002 0.00000 0.00006 0.00007 1.96016 A28 1.87980 0.00000 0.00000 -0.00003 -0.00002 1.87977 A29 1.88078 -0.00001 0.00000 -0.00008 -0.00008 1.88071 A30 1.87375 -0.00001 0.00000 0.00004 0.00004 1.87379 A31 1.92761 0.00000 0.00000 0.00010 0.00011 1.92772 A32 1.95232 -0.00001 0.00000 -0.00020 -0.00020 1.95212 A33 1.94914 -0.00001 -0.00001 0.00005 0.00004 1.94918 A34 1.87382 0.00000 0.00000 -0.00011 -0.00011 1.87372 A35 1.87831 0.00001 0.00000 0.00012 0.00012 1.87843 A36 1.87923 0.00001 0.00000 0.00004 0.00004 1.87927 A37 2.10233 0.00000 0.00000 -0.00003 -0.00003 2.10230 A38 2.13459 0.00000 0.00000 0.00005 0.00005 2.13465 A39 2.04626 -0.00001 0.00000 -0.00002 -0.00002 2.04624 A40 2.12266 0.00000 0.00000 0.00002 0.00002 2.12268 A41 2.09198 0.00000 0.00000 -0.00002 -0.00002 2.09196 A42 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A43 2.09361 0.00000 0.00000 -0.00001 -0.00001 2.09361 A44 2.09389 0.00000 0.00000 0.00002 0.00002 2.09390 A45 2.09569 0.00000 0.00000 -0.00001 -0.00001 2.09568 A46 2.08759 0.00000 0.00000 -0.00001 -0.00001 2.08758 A47 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09748 A48 2.09810 0.00000 0.00000 0.00003 0.00003 2.09813 A49 2.09519 0.00000 0.00000 0.00002 0.00002 2.09521 A50 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A51 2.09240 -0.00001 0.00000 -0.00003 -0.00003 2.09238 A52 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A53 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A54 2.07111 0.00000 0.00000 -0.00001 -0.00001 2.07110 A55 1.94297 0.00001 0.00000 0.00009 0.00009 1.94306 A56 1.94620 0.00000 0.00000 -0.00001 -0.00001 1.94619 A57 1.94748 -0.00002 0.00000 -0.00015 -0.00015 1.94733 A58 1.85777 0.00000 0.00000 0.00004 0.00004 1.85781 A59 1.88265 0.00000 0.00000 0.00005 0.00005 1.88270 A60 1.88284 0.00000 0.00000 0.00000 0.00000 1.88284 D1 -3.12476 -0.00046 0.00012 -0.00019 -0.00007 -3.12483 D2 -0.02276 0.00045 -0.00016 -0.00024 -0.00039 -0.02315 D3 0.02293 -0.00046 0.00008 -0.00031 -0.00023 0.02271 D4 3.12493 0.00044 -0.00020 -0.00035 -0.00054 3.12439 D5 2.11199 0.00000 -0.00003 0.00075 0.00072 2.11271 D6 -2.09925 0.00000 -0.00003 0.00084 0.00081 -2.09843 D7 0.00761 0.00000 -0.00003 0.00073 0.00070 0.00831 D8 -1.03549 0.00000 0.00001 0.00086 0.00086 -1.03462 D9 1.03646 0.00001 0.00001 0.00095 0.00096 1.03742 D10 -3.13986 0.00000 0.00000 0.00084 0.00085 -3.13902 D11 2.09439 0.00176 0.00000 0.00000 0.00000 2.09439 D12 0.03190 0.00093 0.00033 0.00014 0.00047 0.03237 D13 -2.18853 0.00090 0.00034 0.00011 0.00045 -2.18807 D14 -1.00832 0.00088 0.00027 0.00005 0.00032 -1.00800 D15 -3.07082 0.00005 0.00060 0.00019 0.00079 -3.07003 D16 0.99194 0.00001 0.00061 0.00016 0.00077 0.99272 D17 1.00165 0.00021 -0.00024 -0.00157 -0.00181 0.99985 D18 3.09471 0.00021 -0.00022 -0.00167 -0.00189 3.09282 D19 -1.09027 0.00020 -0.00023 -0.00184 -0.00208 -1.09235 D20 -1.06245 -0.00029 -0.00005 -0.00158 -0.00163 -1.06408 D21 1.03060 -0.00030 -0.00004 -0.00167 -0.00171 1.02889 D22 3.12881 -0.00030 -0.00005 -0.00185 -0.00190 3.12691 D23 -3.06878 0.00007 -0.00022 -0.00186 -0.00208 -3.07086 D24 -0.97572 0.00007 -0.00020 -0.00196 -0.00217 -0.97789 D25 1.12248 0.00007 -0.00021 -0.00214 -0.00235 1.12013 D26 1.17419 0.00019 -0.00003 0.00095 0.00092 1.17511 D27 -0.92881 0.00019 -0.00003 0.00102 0.00099 -0.92782 D28 -3.00081 0.00018 -0.00003 0.00099 0.00096 -2.99985 D29 -3.09122 -0.00027 0.00015 0.00103 0.00117 -3.09005 D30 1.08896 -0.00027 0.00015 0.00110 0.00125 1.09021 D31 -0.98304 -0.00027 0.00015 0.00107 0.00122 -0.98182 D32 -1.06944 0.00010 0.00001 0.00111 0.00112 -1.06832 D33 3.11074 0.00010 0.00002 0.00118 0.00119 3.11193 D34 1.03874 0.00010 0.00002 0.00115 0.00116 1.03991 D35 -3.07900 0.00002 0.00002 0.00212 0.00214 -3.07685 D36 -0.99467 0.00001 0.00002 0.00209 0.00211 -0.99256 D37 1.08975 0.00002 0.00002 0.00225 0.00227 1.09202 D38 -0.97286 -0.00001 0.00002 0.00177 0.00179 -0.97107 D39 1.11147 -0.00001 0.00002 0.00174 0.00176 1.11323 D40 -3.08730 0.00000 0.00002 0.00190 0.00192 -3.08538 D41 1.11384 0.00000 0.00002 0.00183 0.00186 1.11570 D42 -3.08502 -0.00001 0.00002 0.00180 0.00183 -3.08319 D43 -1.00060 0.00000 0.00002 0.00197 0.00199 -0.99861 D44 -3.07521 0.00000 0.00000 -0.00191 -0.00191 -3.07712 D45 -0.98923 -0.00001 0.00001 -0.00211 -0.00210 -0.99133 D46 1.11843 -0.00001 0.00000 -0.00216 -0.00216 1.11627 D47 1.10052 0.00000 0.00000 -0.00166 -0.00165 1.09887 D48 -3.09669 -0.00001 0.00001 -0.00186 -0.00185 -3.09853 D49 -0.98902 -0.00001 0.00001 -0.00191 -0.00191 -0.99093 D50 -1.00370 0.00001 0.00000 -0.00167 -0.00167 -1.00538 D51 1.08227 0.00000 0.00001 -0.00187 -0.00187 1.08041 D52 -3.09325 0.00000 0.00000 -0.00193 -0.00193 -3.09517 D53 1.08166 -0.00001 0.00001 -0.00032 -0.00031 1.08135 D54 -2.05996 -0.00001 0.00001 -0.00042 -0.00042 -2.06038 D55 -3.09774 0.00000 0.00001 -0.00032 -0.00031 -3.09805 D56 0.04382 0.00000 0.00001 -0.00043 -0.00041 0.04341 D57 -1.00249 0.00001 0.00001 -0.00016 -0.00015 -1.00263 D58 2.13908 0.00001 0.00002 -0.00026 -0.00025 2.13883 D59 -3.14092 0.00000 0.00000 -0.00012 -0.00012 -3.14104 D60 0.00236 0.00000 0.00000 0.00005 0.00005 0.00241 D61 0.00070 0.00000 0.00000 -0.00002 -0.00002 0.00068 D62 -3.13920 0.00000 0.00000 0.00015 0.00015 -3.13906 D63 -3.14088 0.00000 0.00000 -0.00004 -0.00004 -3.14091 D64 -0.00133 0.00000 0.00000 -0.00001 -0.00001 -0.00135 D65 0.00068 0.00000 0.00000 -0.00014 -0.00014 0.00055 D66 3.14023 0.00000 0.00000 -0.00011 -0.00011 3.14011 D67 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D68 -3.14151 0.00000 0.00000 0.00007 0.00007 -3.14144 D69 3.13894 0.00000 0.00000 -0.00017 -0.00017 3.13877 D70 -0.00158 0.00000 0.00000 -0.00010 -0.00010 -0.00168 D71 -0.00012 0.00001 0.00000 0.00018 0.00018 0.00006 D72 -3.14093 0.00000 0.00000 0.00002 0.00002 -3.14091 D73 3.14040 0.00000 0.00000 0.00011 0.00011 3.14051 D74 -0.00041 0.00000 0.00000 -0.00005 -0.00005 -0.00047 D75 0.00148 -0.00001 0.00000 -0.00034 -0.00034 0.00114 D76 -3.14059 0.00000 0.00000 -0.00003 -0.00003 -3.14062 D77 -3.14089 -0.00001 0.00000 -0.00018 -0.00017 -3.14107 D78 0.00022 0.00000 0.00000 0.00014 0.00014 0.00036 D79 -0.00179 0.00001 0.00000 0.00032 0.00032 -0.00147 D80 -3.14135 0.00001 0.00000 0.00030 0.00030 -3.14105 D81 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D82 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007140 0.001800 NO RMS Displacement 0.001536 0.001200 NO Predicted change in Energy=-2.627019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463865 -0.491805 0.480919 2 6 0 0.416858 0.430751 0.887615 3 6 0 1.446545 0.296673 1.981958 4 1 0 2.436085 0.451054 1.517518 5 6 0 1.477215 -1.088894 2.651385 6 1 0 1.656094 -1.881794 1.914063 7 1 0 2.273447 -1.143978 3.400961 8 1 0 0.530178 -1.318834 3.153960 9 14 0 1.258924 1.708982 3.275644 10 6 0 -0.370319 1.508320 4.216627 11 1 0 -0.537004 2.335585 4.916448 12 1 0 -1.209247 1.494305 3.511184 13 1 0 -0.408195 0.574063 4.788385 14 6 0 1.280090 3.389619 2.398020 15 1 0 1.239848 4.204670 3.130239 16 1 0 2.191379 3.528324 1.803843 17 1 0 0.422906 3.505673 1.724718 18 6 0 2.725217 1.631658 4.474538 19 6 0 4.041312 1.810423 4.005276 20 6 0 5.138130 1.757751 4.865755 21 6 0 4.944400 1.524140 6.228966 22 6 0 3.651188 1.344696 6.720612 23 6 0 2.558868 1.397629 5.851470 24 1 0 1.560567 1.255185 6.258910 25 1 0 3.491683 1.163266 7.780754 26 1 0 5.796434 1.483003 6.902814 27 1 0 6.142672 1.899653 4.474636 28 1 0 4.219062 1.996627 2.947133 29 6 0 -1.452117 -0.295665 -0.634946 30 1 0 -1.310107 -1.040634 -1.430156 31 1 0 -2.486467 -0.410731 -0.281971 32 1 0 -1.359062 0.698852 -1.085374 33 1 0 -0.495961 -1.461773 0.976217 34 1 0 0.427113 1.383837 0.353290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338725 0.000000 3 C 2.554307 1.508582 0.000000 4 H 3.220750 2.115294 1.103961 0.000000 5 C 2.972411 2.558234 1.539113 2.139282 0.000000 6 H 2.912078 2.817298 2.189575 2.491548 1.097420 7 H 4.055225 3.499086 2.184676 2.473446 1.094936 8 H 2.969385 2.865347 2.196174 3.072935 1.096509 9 Si 3.952462 2.836483 1.924433 2.461524 2.874972 10 C 4.238486 3.586520 3.124552 4.034713 3.550899 11 H 5.260552 4.557384 4.086913 4.893204 4.573253 12 H 3.699018 3.264733 3.290301 4.283868 3.824820 13 H 4.437728 3.989644 3.375357 4.336316 3.299540 14 C 4.667130 3.432403 3.125240 3.278227 4.490003 15 H 5.654946 4.466446 4.078445 4.256934 5.320476 16 H 4.996187 3.685561 3.321155 3.100235 4.748375 17 H 4.279397 3.186837 3.378120 3.664222 4.804199 18 C 5.534287 4.431334 3.103247 3.197092 3.504683 19 C 6.165871 4.975939 3.621887 3.257849 4.100445 20 C 7.461209 6.314819 4.907019 4.496576 5.138980 21 C 8.145760 7.086902 5.637264 5.444346 5.625692 22 C 7.696764 6.732017 5.330445 5.417311 5.216045 23 C 6.445905 5.492078 4.174025 4.437817 4.194438 24 H 6.366747 5.553249 4.384525 4.888144 4.303009 25 H 8.466003 7.583304 6.209638 6.391374 5.953212 26 H 9.183243 8.138163 6.674110 6.431041 6.583689 27 H 8.081781 6.914430 5.553071 4.958001 5.832850 28 H 5.848445 4.598950 3.392382 2.758913 4.138313 29 C 1.503419 2.517725 3.949847 4.506530 4.473273 30 H 2.160913 3.243369 4.585852 4.994784 4.942719 31 H 2.163213 3.241191 4.592862 5.311530 4.977475 32 H 2.161554 2.668043 4.176327 4.608643 5.020346 33 H 1.089582 2.103030 2.806595 3.542430 2.615081 34 H 2.080424 1.092694 2.207652 2.502295 3.535301 6 7 8 9 10 6 H 0.000000 7 H 1.770978 0.000000 8 H 1.766905 1.769341 0.000000 9 Si 3.860741 3.030568 3.116657 0.000000 10 C 4.571764 3.832687 3.151659 1.892128 0.000000 11 H 5.622302 4.722572 4.195238 2.512016 1.096312 12 H 4.707336 4.370565 3.326704 2.488660 1.096196 13 H 4.307464 3.473875 2.671132 2.521053 1.095982 14 C 5.306918 4.748278 4.827353 1.896104 3.093617 15 H 6.220722 5.454324 5.568958 2.499993 3.323128 16 H 5.437652 4.938413 5.298806 2.519063 4.057616 17 H 5.530046 5.277646 5.032903 2.516425 3.290629 18 C 4.476986 3.010119 3.907368 1.895612 3.108710 19 C 4.867741 3.495572 4.779649 2.878252 4.427010 20 C 5.838094 4.332673 5.799037 4.192740 5.552170 21 C 6.405602 4.717039 6.084695 4.726417 5.682957 22 C 6.123198 4.371699 5.436552 4.209921 4.740172 23 C 5.203151 3.542065 4.332587 2.902012 3.356352 24 H 5.359800 3.798953 4.162690 3.032622 2.821935 25 H 6.860017 5.098044 6.028146 5.057572 5.266604 26 H 7.304239 5.619203 7.045399 5.813470 6.726447 27 H 6.401973 5.038588 6.603251 5.032388 6.529836 28 H 4.762162 3.722201 4.964164 2.992169 4.786698 29 C 4.321369 5.557698 4.396838 5.163436 5.287950 30 H 4.548593 6.015998 4.947542 6.025352 6.266301 31 H 4.914001 6.062872 4.661590 5.583705 5.328999 32 H 4.974688 6.059566 5.060854 5.185816 5.453812 33 H 2.384808 3.694590 2.411630 4.291931 4.397442 34 H 3.822401 4.368878 3.893431 3.055779 3.946742 11 12 13 14 15 11 H 0.000000 12 H 1.770432 0.000000 13 H 1.770862 1.766287 0.000000 14 C 3.279527 3.320865 4.060973 0.000000 15 H 3.137072 3.672773 4.318194 1.096391 0.000000 16 H 4.307553 4.314685 4.938920 1.096692 1.766970 17 H 3.532376 3.146584 4.321010 1.096160 1.769598 18 C 3.366435 4.053014 3.321939 3.080706 3.260959 19 C 4.697553 5.283221 4.684010 3.563914 3.787652 20 C 5.704700 6.495649 5.671756 4.861809 4.918946 21 C 5.694465 6.727154 5.623895 5.619905 5.523682 22 C 4.666671 5.826374 4.561356 5.337474 5.185055 23 C 3.367261 4.436775 3.257587 4.186838 4.126062 24 H 2.714640 3.908841 2.549979 4.420514 4.311717 25 H 5.080246 6.359053 4.950806 6.230700 5.995681 26 H 6.692158 7.783498 6.617734 6.657757 6.511703 27 H 6.708450 7.425850 6.691000 5.493364 5.581952 28 H 5.158803 5.480603 5.179324 3.298410 3.712775 29 C 6.211190 4.522540 5.590949 5.499559 6.455719 30 H 7.230209 5.554541 6.487753 6.402436 7.403559 31 H 6.194048 4.432661 5.567544 5.984309 6.843283 32 H 6.275073 4.667284 5.951534 5.132190 6.067659 33 H 5.472389 3.958943 4.322610 5.358347 6.305666 34 H 4.760017 3.558395 4.585143 2.988587 4.040926 16 17 18 19 20 16 H 0.000000 17 H 1.770387 0.000000 18 C 3.318876 4.046490 0.000000 19 C 3.349589 4.600835 1.408641 0.000000 20 C 4.603648 5.929138 2.447672 1.395066 0.000000 21 C 5.583690 6.682712 2.830963 2.417090 1.396585 22 C 5.574397 6.328553 2.446348 2.782471 2.412904 23 C 4.588921 5.102575 1.406550 2.403429 2.784585 24 H 5.041102 5.188243 2.163821 3.397241 3.872003 25 H 6.558030 7.181911 3.426065 3.869772 3.400209 26 H 6.571094 7.731667 3.918035 3.403437 2.158347 27 H 5.039685 6.546531 3.427946 2.154988 1.087297 28 H 2.786522 4.264073 2.167427 1.089006 2.140761 29 C 5.817701 4.851175 6.875429 7.492999 8.826414 30 H 6.602615 5.798748 7.634815 8.143103 9.436589 31 H 6.461348 5.275365 7.345569 8.119477 9.451766 32 H 5.381367 4.353191 6.961615 7.504288 8.874159 33 H 5.727812 5.106868 5.673055 6.361549 7.565502 34 H 3.132980 2.526465 4.725187 5.155716 6.534205 21 22 23 24 25 21 C 0.000000 22 C 1.395103 0.000000 23 C 2.418527 1.396916 0.000000 24 H 3.394637 2.142867 1.087613 0.000000 25 H 2.156076 1.087318 2.155738 2.460420 0.000000 26 H 1.087072 2.157407 3.405062 4.290581 2.486944 27 H 2.157438 3.399981 3.871866 4.959299 4.301212 28 H 3.394081 3.871258 3.398560 4.311055 4.958574 29 C 9.557218 9.101579 7.812095 7.681578 9.868822 30 H 10.215629 9.835612 8.598614 8.522516 10.618626 31 H 10.067463 9.475680 8.145224 7.869999 10.159886 32 H 9.690939 9.298018 7.997391 7.922894 10.116997 33 H 8.130472 7.620577 6.424659 6.286335 8.312271 34 H 7.412769 7.137155 5.896995 6.014783 8.037877 26 27 28 29 30 26 H 0.000000 27 H 2.487876 0.000000 28 H 4.289443 2.458240 0.000000 29 C 10.607685 9.413186 7.088594 0.000000 30 H 11.238775 9.952676 7.678367 1.098865 0.000000 31 H 11.127166 10.120535 7.822187 1.098959 1.760377 32 H 10.753007 9.414438 7.004341 1.095723 1.774002 33 H 9.131840 8.222503 6.170614 2.206783 2.575039 34 H 8.469694 7.065350 4.634912 2.707183 3.475150 31 32 33 34 31 H 0.000000 32 H 1.774169 0.000000 33 H 2.578729 3.108602 0.000000 34 H 3.480370 2.393612 3.055749 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2651956 0.2934832 0.2867928 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.3671395775 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000114 -0.000016 0.000105 Rot= 1.000000 -0.000017 -0.000010 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942796059 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001494906 0.000778552 0.001518104 2 6 0.002264260 -0.000702264 -0.002249777 3 6 -0.000606558 -0.002304710 0.000330326 4 1 -0.000155944 0.002241025 0.000416659 5 6 -0.000016027 0.000007726 -0.000008529 6 1 -0.000000966 -0.000004233 -0.000000184 7 1 0.000004550 -0.000006465 0.000003448 8 1 -0.000001472 -0.000002680 0.000002512 9 14 0.000006197 -0.000003918 -0.000015759 10 6 0.000006823 -0.000007779 -0.000003430 11 1 0.000003006 0.000004826 0.000000174 12 1 -0.000002788 0.000003511 0.000002857 13 1 -0.000003112 0.000003692 0.000005440 14 6 -0.000016475 -0.000001239 -0.000004623 15 1 0.000004150 -0.000000359 0.000001807 16 1 0.000002705 -0.000000326 0.000000272 17 1 0.000003325 -0.000001927 0.000002595 18 6 -0.000005052 -0.000001920 0.000004872 19 6 0.000013035 0.000000489 0.000001229 20 6 -0.000002811 0.000000664 -0.000010212 21 6 -0.000004592 0.000000501 0.000005136 22 6 0.000008910 -0.000000840 -0.000000809 23 6 -0.000001272 0.000006321 -0.000005024 24 1 0.000001131 -0.000000552 -0.000000615 25 1 0.000000649 0.000000293 -0.000001206 26 1 0.000002982 0.000000224 -0.000003086 27 1 0.000001420 -0.000001836 -0.000001437 28 1 -0.000001329 -0.000001739 -0.000001230 29 6 -0.000004115 -0.000006484 0.000002168 30 1 -0.000002304 0.000000703 0.000001828 31 1 -0.000000982 0.000001327 0.000002056 32 1 -0.000002224 0.000001605 0.000000060 33 1 0.000000206 -0.000003159 0.000005483 34 1 -0.000000421 0.000000971 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304710 RMS 0.000512950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780259 RMS 0.000214629 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 25 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.88D-07 DEPred=-2.63D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.11D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00110 0.00182 0.00228 0.00257 Eigenvalues --- 0.00334 0.01221 0.01274 0.01950 0.02019 Eigenvalues --- 0.02089 0.02135 0.02146 0.02348 0.02390 Eigenvalues --- 0.02491 0.02635 0.02720 0.02954 0.03152 Eigenvalues --- 0.03227 0.03588 0.03792 0.04253 0.04471 Eigenvalues --- 0.05167 0.05329 0.05360 0.05464 0.05500 Eigenvalues --- 0.07102 0.07150 0.08363 0.08987 0.11939 Eigenvalues --- 0.12159 0.12676 0.13304 0.13362 0.14171 Eigenvalues --- 0.14379 0.14628 0.15110 0.15275 0.15800 Eigenvalues --- 0.15907 0.15974 0.16007 0.16008 0.16066 Eigenvalues --- 0.16149 0.16226 0.16439 0.16691 0.17022 Eigenvalues --- 0.17203 0.17965 0.19002 0.19703 0.19768 Eigenvalues --- 0.19882 0.20400 0.21977 0.22015 0.23462 Eigenvalues --- 0.27659 0.32303 0.33055 0.33739 0.33845 Eigenvalues --- 0.33913 0.33946 0.33999 0.34020 0.34067 Eigenvalues --- 0.34102 0.34125 0.34256 0.34440 0.34511 Eigenvalues --- 0.34620 0.34938 0.35117 0.35125 0.35128 Eigenvalues --- 0.35152 0.35251 0.36086 0.41076 0.41376 Eigenvalues --- 0.43354 0.45585 0.45901 0.46363 0.59554 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62942391D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11179 -0.11179 Iteration 1 RMS(Cart)= 0.00076679 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 -0.00001 0.00000 -0.00002 -0.00002 2.52980 R2 2.84105 0.00000 0.00000 -0.00001 0.00000 2.84105 R3 2.05901 0.00000 0.00000 0.00001 0.00001 2.05902 R4 2.85081 0.00001 0.00002 0.00004 0.00006 2.85087 R5 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R6 2.08618 0.00000 -0.00001 0.00000 -0.00001 2.08617 R7 2.90850 0.00000 0.00003 0.00000 0.00002 2.90853 R8 3.63665 -0.00001 -0.00002 -0.00007 -0.00009 3.63656 R9 2.07382 0.00000 -0.00001 0.00000 0.00000 2.07382 R10 2.06913 0.00001 0.00000 0.00002 0.00003 2.06915 R11 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R12 3.57560 0.00000 0.00000 0.00001 0.00001 3.57561 R13 3.58312 0.00000 0.00000 -0.00002 -0.00001 3.58310 R14 3.58219 0.00000 0.00000 0.00000 0.00000 3.58219 R15 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R17 2.07111 0.00000 0.00000 0.00000 0.00000 2.07110 R18 2.07188 0.00000 0.00000 0.00000 0.00001 2.07188 R19 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R20 2.07144 0.00000 -0.00001 -0.00001 -0.00002 2.07143 R21 2.66194 0.00001 0.00000 0.00001 0.00001 2.66196 R22 2.65799 0.00000 0.00000 -0.00001 -0.00001 2.65798 R23 2.63629 -0.00001 0.00000 -0.00001 -0.00001 2.63628 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R25 2.63916 0.00000 0.00000 0.00001 0.00001 2.63917 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63636 0.00000 0.00000 -0.00001 -0.00001 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63979 0.00000 0.00000 0.00000 0.00001 2.63979 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07655 0.00000 0.00000 0.00000 -0.00001 2.07655 R33 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 R34 2.07062 0.00000 0.00000 0.00001 0.00001 2.07062 A1 2.17490 0.00000 -0.00001 0.00005 0.00004 2.17494 A2 2.08836 -0.00001 0.00000 -0.00005 -0.00005 2.08831 A3 2.01992 0.00000 0.00001 0.00000 0.00001 2.01993 A4 2.22455 -0.00001 -0.00001 -0.00010 -0.00012 2.22443 A5 2.04733 0.00004 -0.00001 0.00007 0.00005 2.04738 A6 2.01069 0.00000 0.00003 0.00004 0.00006 2.01075 A7 1.86941 -0.00001 0.00001 -0.00002 0.00000 1.86941 A8 1.99229 0.00018 -0.00002 -0.00006 -0.00008 1.99221 A9 1.93465 -0.00021 -0.00003 0.00001 -0.00002 1.93464 A10 1.86608 0.00061 -0.00004 0.00006 0.00002 1.86610 A11 1.84167 -0.00063 0.00005 0.00001 0.00006 1.84174 A12 1.95005 0.00003 0.00003 -0.00001 0.00003 1.95007 A13 1.94063 0.00000 0.00000 0.00000 0.00000 1.94063 A14 1.93642 0.00001 -0.00003 0.00005 0.00002 1.93644 A15 1.95080 0.00000 0.00003 0.00001 0.00003 1.95083 A16 1.88081 0.00000 0.00001 -0.00004 -0.00004 1.88077 A17 1.87257 0.00000 0.00001 -0.00001 0.00000 1.87256 A18 1.87942 0.00000 -0.00001 0.00000 -0.00002 1.87940 A19 1.91818 0.00000 -0.00002 0.00007 0.00006 1.91823 A20 1.91585 0.00000 -0.00003 0.00009 0.00005 1.91590 A21 1.89633 0.00000 0.00004 0.00000 0.00003 1.89637 A22 1.91113 0.00000 0.00002 -0.00014 -0.00012 1.91100 A23 1.92537 0.00000 -0.00001 -0.00006 -0.00007 1.92531 A24 1.89680 0.00000 0.00000 0.00004 0.00004 1.89684 A25 1.94803 -0.00001 -0.00001 -0.00010 -0.00011 1.94792 A26 1.91803 0.00000 0.00001 0.00004 0.00005 1.91808 A27 1.96016 0.00001 0.00001 0.00010 0.00011 1.96027 A28 1.87977 0.00000 0.00000 -0.00004 -0.00005 1.87973 A29 1.88071 0.00000 -0.00001 -0.00002 -0.00003 1.88068 A30 1.87379 0.00000 0.00000 0.00002 0.00003 1.87382 A31 1.92772 0.00000 0.00001 -0.00006 -0.00005 1.92767 A32 1.95212 0.00000 -0.00002 0.00005 0.00003 1.95215 A33 1.94918 0.00000 0.00000 -0.00004 -0.00003 1.94915 A34 1.87372 0.00000 -0.00001 -0.00001 -0.00002 1.87370 A35 1.87843 0.00000 0.00001 0.00001 0.00003 1.87846 A36 1.87927 0.00000 0.00000 0.00004 0.00004 1.87932 A37 2.10230 0.00001 0.00000 0.00002 0.00002 2.10232 A38 2.13465 -0.00001 0.00001 -0.00002 -0.00002 2.13463 A39 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A40 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A41 2.09196 0.00000 0.00000 -0.00001 -0.00001 2.09195 A42 2.06855 0.00000 0.00000 0.00001 0.00001 2.06856 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09360 A44 2.09390 0.00000 0.00000 0.00001 0.00001 2.09391 A45 2.09568 0.00000 0.00000 -0.00001 -0.00001 2.09567 A46 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 A47 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 A48 2.09813 0.00000 0.00000 0.00001 0.00001 2.09814 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09560 0.00000 0.00000 0.00001 0.00001 2.09561 A51 2.09238 0.00000 0.00000 -0.00001 -0.00001 2.09237 A52 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A53 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A54 2.07110 0.00000 0.00000 0.00001 0.00000 2.07111 A55 1.94306 0.00000 0.00001 0.00000 0.00001 1.94306 A56 1.94619 0.00000 0.00000 0.00000 0.00000 1.94618 A57 1.94733 0.00000 -0.00002 0.00002 0.00000 1.94733 A58 1.85781 0.00000 0.00000 0.00001 0.00001 1.85782 A59 1.88270 0.00000 0.00001 -0.00001 0.00000 1.88269 A60 1.88284 0.00000 0.00000 -0.00001 -0.00001 1.88283 D1 -3.12483 -0.00046 -0.00001 0.00009 0.00008 -3.12475 D2 -0.02315 0.00046 -0.00004 0.00003 -0.00002 -0.02317 D3 0.02271 -0.00046 -0.00003 0.00007 0.00004 0.02275 D4 3.12439 0.00046 -0.00006 0.00001 -0.00005 3.12434 D5 2.11271 0.00000 0.00008 -0.00008 0.00000 2.11270 D6 -2.09843 0.00000 0.00009 -0.00008 0.00001 -2.09842 D7 0.00831 0.00000 0.00008 -0.00008 0.00000 0.00831 D8 -1.03462 0.00000 0.00010 -0.00007 0.00003 -1.03459 D9 1.03742 0.00000 0.00011 -0.00006 0.00005 1.03747 D10 -3.13902 0.00000 0.00009 -0.00006 0.00003 -3.13899 D11 2.09439 0.00178 0.00000 0.00000 0.00000 2.09439 D12 0.03237 0.00092 0.00005 -0.00003 0.00002 0.03239 D13 -2.18807 0.00092 0.00005 0.00002 0.00007 -2.18801 D14 -1.00800 0.00088 0.00004 0.00006 0.00010 -1.00791 D15 -3.07003 0.00003 0.00009 0.00003 0.00012 -3.06991 D16 0.99272 0.00002 0.00009 0.00007 0.00016 0.99288 D17 0.99985 0.00021 -0.00020 0.00003 -0.00017 0.99967 D18 3.09282 0.00021 -0.00021 0.00001 -0.00020 3.09261 D19 -1.09235 0.00021 -0.00023 0.00004 -0.00019 -1.09254 D20 -1.06408 -0.00030 -0.00018 0.00004 -0.00014 -1.06422 D21 1.02889 -0.00030 -0.00019 0.00002 -0.00017 1.02872 D22 3.12691 -0.00030 -0.00021 0.00005 -0.00016 3.12676 D23 -3.07086 0.00009 -0.00023 -0.00001 -0.00024 -3.07110 D24 -0.97789 0.00009 -0.00024 -0.00003 -0.00027 -0.97816 D25 1.12013 0.00009 -0.00026 0.00000 -0.00026 1.11987 D26 1.17511 0.00019 0.00010 0.00063 0.00073 1.17584 D27 -0.92782 0.00019 0.00011 0.00070 0.00081 -0.92701 D28 -2.99985 0.00018 0.00011 0.00060 0.00071 -2.99914 D29 -3.09005 -0.00028 0.00013 0.00062 0.00076 -3.08929 D30 1.09021 -0.00027 0.00014 0.00070 0.00083 1.09104 D31 -0.98182 -0.00028 0.00014 0.00059 0.00073 -0.98109 D32 -1.06832 0.00009 0.00013 0.00070 0.00083 -1.06749 D33 3.11193 0.00010 0.00013 0.00078 0.00091 3.11284 D34 1.03991 0.00009 0.00013 0.00068 0.00081 1.04071 D35 -3.07685 0.00000 0.00024 0.00027 0.00051 -3.07634 D36 -0.99256 0.00000 0.00024 0.00018 0.00042 -0.99214 D37 1.09202 0.00000 0.00025 0.00030 0.00055 1.09257 D38 -0.97107 0.00000 0.00020 0.00033 0.00053 -0.97053 D39 1.11323 0.00000 0.00020 0.00024 0.00044 1.11367 D40 -3.08538 0.00000 0.00021 0.00036 0.00058 -3.08480 D41 1.11570 0.00000 0.00021 0.00026 0.00047 1.11617 D42 -3.08319 0.00000 0.00020 0.00017 0.00038 -3.08281 D43 -0.99861 0.00000 0.00022 0.00029 0.00052 -0.99810 D44 -3.07712 0.00000 -0.00021 0.00054 0.00033 -3.07678 D45 -0.99133 0.00000 -0.00023 0.00053 0.00030 -0.99104 D46 1.11627 0.00000 -0.00024 0.00059 0.00035 1.11662 D47 1.09887 0.00000 -0.00018 0.00049 0.00030 1.09917 D48 -3.09853 0.00000 -0.00021 0.00047 0.00027 -3.09827 D49 -0.99093 0.00000 -0.00021 0.00053 0.00032 -0.99061 D50 -1.00538 0.00000 -0.00019 0.00062 0.00043 -1.00495 D51 1.08041 0.00000 -0.00021 0.00060 0.00039 1.08080 D52 -3.09517 0.00000 -0.00022 0.00066 0.00044 -3.09473 D53 1.08135 0.00000 -0.00003 -0.00041 -0.00044 1.08091 D54 -2.06038 0.00000 -0.00005 -0.00046 -0.00051 -2.06088 D55 -3.09805 0.00000 -0.00003 -0.00036 -0.00039 -3.09844 D56 0.04341 0.00000 -0.00005 -0.00041 -0.00046 0.04295 D57 -1.00263 0.00000 -0.00002 -0.00053 -0.00055 -1.00318 D58 2.13883 0.00000 -0.00003 -0.00059 -0.00062 2.13821 D59 -3.14104 0.00000 -0.00001 -0.00005 -0.00007 -3.14111 D60 0.00241 0.00000 0.00001 -0.00008 -0.00008 0.00233 D61 0.00068 0.00000 0.00000 0.00000 -0.00001 0.00067 D62 -3.13906 0.00000 0.00002 -0.00003 -0.00001 -3.13907 D63 -3.14091 0.00000 0.00000 0.00005 0.00004 -3.14087 D64 -0.00135 0.00000 0.00000 0.00011 0.00011 -0.00124 D65 0.00055 0.00000 -0.00002 0.00000 -0.00002 0.00053 D66 3.14011 0.00000 -0.00001 0.00006 0.00004 3.14016 D67 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D68 -3.14144 0.00000 0.00001 -0.00003 -0.00002 -3.14146 D69 3.13877 0.00000 -0.00002 0.00002 0.00001 3.13877 D70 -0.00168 0.00000 -0.00001 0.00000 -0.00001 -0.00169 D71 0.00006 0.00000 0.00002 0.00001 0.00003 0.00010 D72 -3.14091 0.00000 0.00000 -0.00002 -0.00002 -3.14093 D73 3.14051 0.00000 0.00001 0.00004 0.00005 3.14056 D74 -0.00047 0.00000 -0.00001 0.00000 0.00000 -0.00047 D75 0.00114 0.00000 -0.00004 -0.00002 -0.00006 0.00108 D76 -3.14062 0.00000 0.00000 -0.00004 -0.00004 -3.14066 D77 -3.14107 0.00000 -0.00002 0.00001 -0.00001 -3.14108 D78 0.00036 0.00000 0.00002 -0.00001 0.00001 0.00037 D79 -0.00147 0.00000 0.00004 0.00002 0.00005 -0.00141 D80 -3.14105 0.00000 0.00003 -0.00004 -0.00001 -3.14106 D81 3.14029 0.00000 0.00000 0.00004 0.00004 3.14033 D82 0.00071 0.00000 0.00000 -0.00002 -0.00003 0.00068 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002334 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-2.578936D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463669 -0.491431 0.480570 2 6 0 0.417196 0.430879 0.887483 3 6 0 1.446479 0.296384 1.982200 4 1 0 2.436230 0.450409 1.518104 5 6 0 1.476336 -1.089270 2.651513 6 1 0 1.654989 -1.882192 1.914162 7 1 0 2.272405 -1.144838 3.401246 8 1 0 0.529100 -1.318821 3.153892 9 14 0 1.258841 1.708637 3.275872 10 6 0 -0.370181 1.507784 4.217206 11 1 0 -0.536976 2.335373 4.916630 12 1 0 -1.209260 1.493195 3.511951 13 1 0 -0.407690 0.573834 4.789486 14 6 0 1.279401 3.389302 2.398305 15 1 0 1.239479 4.204290 3.130617 16 1 0 2.190370 3.528153 1.803669 17 1 0 0.421838 3.505285 1.725490 18 6 0 2.725315 1.631609 4.474567 19 6 0 4.041369 1.810070 4.005055 20 6 0 5.138289 1.757680 4.865411 21 6 0 4.944714 1.524672 6.228753 22 6 0 3.651559 1.345503 6.720636 23 6 0 2.559126 1.398179 5.851614 24 1 0 1.560869 1.255949 6.259231 25 1 0 3.492168 1.164501 7.780868 26 1 0 5.796839 1.483743 6.902498 27 1 0 6.142797 1.899317 4.474107 28 1 0 4.218985 1.995798 2.946805 29 6 0 -1.451478 -0.295143 -0.635658 30 1 0 -1.309418 -1.040247 -1.430729 31 1 0 -2.485981 -0.409849 -0.283019 32 1 0 -1.357976 0.699295 -1.086180 33 1 0 -0.496190 -1.461341 0.975968 34 1 0 0.427999 1.383919 0.353089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338715 0.000000 3 C 2.554253 1.508615 0.000000 4 H 3.220707 2.115316 1.103955 0.000000 5 C 2.972209 2.558209 1.539126 2.139305 0.000000 6 H 2.911720 2.817180 2.189589 2.491632 1.097419 7 H 4.055045 3.499099 2.184712 2.473434 1.094949 8 H 2.969312 2.865411 2.196208 3.072966 1.096510 9 Si 3.952348 2.836448 1.924385 2.461531 2.874964 10 C 4.238874 3.587025 3.124579 4.034742 3.550453 11 H 5.260686 4.557583 4.086863 4.893161 4.573004 12 H 3.699178 3.265226 3.290204 4.283973 3.823860 13 H 4.438995 3.990802 3.375762 4.336479 3.299454 14 C 4.666486 3.431945 3.125253 3.278734 4.490046 15 H 5.654490 4.466143 4.078412 4.257233 5.320472 16 H 4.995154 3.684650 3.321081 3.100726 4.748608 17 H 4.278748 3.186573 3.378289 3.665112 4.804105 18 C 5.534341 4.431291 3.103247 3.196792 3.505234 19 C 6.165571 4.975546 3.621691 3.257311 4.100932 20 C 7.461050 6.314510 4.906909 4.496059 5.139686 21 C 8.145973 7.086887 5.637335 5.443964 5.626631 22 C 7.697262 6.732259 5.330647 5.417061 5.217037 23 C 6.446396 5.492370 4.174242 4.437643 4.195293 24 H 6.367497 5.553774 4.384843 4.888091 4.303816 25 H 8.466706 7.583694 6.209913 6.391177 5.954271 26 H 9.183487 8.138151 6.674189 6.430643 6.584681 27 H 8.081424 6.913949 5.552873 4.957411 5.833469 28 H 5.847723 4.598193 3.391941 2.758193 4.138474 29 C 1.503417 2.517739 3.949841 4.506531 4.473056 30 H 2.160915 3.243380 4.585808 4.994752 4.942421 31 H 2.163208 3.241193 4.592844 5.311520 4.977253 32 H 2.161555 2.668075 4.176393 4.608713 5.020223 33 H 1.089588 2.102998 2.806432 3.542285 2.614717 34 H 2.080447 1.092693 2.207722 2.502338 3.535312 6 7 8 9 10 6 H 0.000000 7 H 1.770964 0.000000 8 H 1.766903 1.769341 0.000000 9 Si 3.860731 3.030734 3.116553 0.000000 10 C 4.571353 3.832161 3.151038 1.892132 0.000000 11 H 5.622044 4.722380 4.194865 2.511940 1.096320 12 H 4.706388 4.369607 3.325287 2.488708 1.096199 13 H 4.307458 3.473320 2.671120 2.521136 1.095980 14 C 5.306987 4.748723 4.827037 1.896096 3.093483 15 H 6.220746 5.454663 5.568657 2.499952 3.323075 16 H 5.437893 4.939213 5.298686 2.519081 4.057521 17 H 5.530024 5.277916 5.032279 2.516387 3.290282 18 C 4.477508 3.010947 3.908015 1.895613 3.108644 19 C 4.868207 3.496469 4.780217 2.878274 4.426982 20 C 5.838829 4.333783 5.799895 4.192751 5.552105 21 C 6.406614 4.718294 6.085874 4.726416 5.682844 22 C 6.124255 4.372894 5.437833 4.209912 4.740030 23 C 5.204020 3.543084 4.333682 2.901994 3.356210 24 H 5.360635 3.799755 4.163786 3.032586 2.821745 25 H 6.861181 5.099211 6.029558 5.057551 5.266429 26 H 7.305337 5.620484 7.046665 5.813469 6.726330 27 H 6.402621 5.039627 6.604012 5.032410 6.529792 28 H 4.762272 3.722805 4.964356 2.992190 4.786703 29 C 4.320932 5.557508 4.396737 5.163433 5.288671 30 H 4.548063 6.015678 4.947373 6.025315 6.266881 31 H 4.913555 6.062694 4.661469 5.583671 5.329723 32 H 4.974342 6.059495 5.060835 5.185943 5.454842 33 H 2.384302 3.694221 2.411407 4.291672 4.397409 34 H 3.822295 4.368948 3.893523 3.055880 3.947637 11 12 13 14 15 11 H 0.000000 12 H 1.770410 0.000000 13 H 1.770847 1.766305 0.000000 14 C 3.279017 3.320973 4.060896 0.000000 15 H 3.136637 3.673115 4.318012 1.096394 0.000000 16 H 4.307165 4.314714 4.938929 1.096693 1.766960 17 H 3.531487 3.146495 4.320832 1.096151 1.769612 18 C 3.366489 4.052983 3.321714 3.080749 3.260767 19 C 4.697676 5.283244 4.683774 3.564279 3.787813 20 C 5.704822 6.495628 5.671433 4.862079 4.918957 21 C 5.694544 6.727064 5.623505 5.619937 5.523366 22 C 4.666702 5.826236 4.560956 5.337301 5.184499 23 C 3.367251 4.436641 3.257247 4.186598 4.125476 24 H 2.714533 3.908638 2.549639 4.420087 4.310944 25 H 5.080236 6.358861 4.950369 6.230414 5.994978 26 H 6.692247 7.783401 6.617322 6.657789 6.511375 27 H 6.708602 7.425861 6.690684 5.493781 5.582150 28 H 5.158943 5.480679 5.179148 3.299069 3.713311 29 C 6.211589 4.523216 5.592567 5.498889 6.455306 30 H 7.230522 5.555038 6.489179 6.401906 7.403237 31 H 6.194450 4.433214 5.569311 5.983406 6.842678 32 H 6.275709 4.668533 5.953337 5.131621 6.067383 33 H 5.472249 3.958403 4.323504 5.357658 6.305112 34 H 4.760499 3.559630 4.586527 2.988203 4.040750 16 17 18 19 20 16 H 0.000000 17 H 1.770406 0.000000 18 C 3.319148 4.046492 0.000000 19 C 3.350240 4.601215 1.408648 0.000000 20 C 4.604245 5.929430 2.447672 1.395059 0.000000 21 C 5.584059 6.682710 2.830959 2.417088 1.396591 22 C 5.574549 6.328289 2.446346 2.782473 2.412907 23 C 4.588968 5.102234 1.406544 2.403431 2.784586 24 H 5.040954 5.187651 2.163812 3.397241 3.872003 25 H 6.558082 7.181490 3.426058 3.869774 3.400216 26 H 6.571476 7.731668 3.918032 3.403431 2.158346 27 H 5.040439 6.547014 3.427951 2.154988 1.087297 28 H 2.787499 4.264796 2.167427 1.089007 2.140764 29 C 5.816439 4.850524 6.875492 7.492631 8.826148 30 H 6.601524 5.798347 7.634816 8.142664 9.436244 31 H 6.459905 5.274257 7.345732 8.119231 9.451666 32 H 5.380002 4.352793 6.961637 7.503827 8.873729 33 H 5.726931 5.106068 5.673150 6.361363 7.565528 34 H 3.131753 2.526602 4.724997 5.155086 6.533574 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418525 1.396919 0.000000 24 H 3.394635 2.142871 1.087612 0.000000 25 H 2.156078 1.087318 2.155735 2.460418 0.000000 26 H 1.087072 2.157409 3.405065 4.290586 2.486958 27 H 2.157439 3.399980 3.871867 4.959299 4.301216 28 H 3.394087 3.871260 3.398558 4.311047 4.958577 29 C 9.557360 9.102075 7.812617 7.682423 9.869555 30 H 10.215705 9.836048 8.599074 8.523295 10.619306 31 H 10.067808 9.476382 8.145906 7.871017 10.160861 32 H 9.690891 9.298354 7.997819 7.923672 10.117551 33 H 8.130895 7.621246 6.425241 6.287131 8.313164 34 H 7.412419 7.137119 5.897091 6.015172 8.037984 26 27 28 29 30 26 H 0.000000 27 H 2.487865 0.000000 28 H 4.289445 2.458254 0.000000 29 C 10.607844 9.412671 7.087778 0.000000 30 H 11.238865 9.952067 7.677474 1.098863 0.000000 31 H 11.127554 10.120193 7.821474 1.098957 1.760381 32 H 10.752940 9.413737 7.003454 1.095727 1.774001 33 H 9.132332 8.222356 6.169998 2.206793 2.575044 34 H 8.469308 7.064513 4.633933 2.707268 3.475227 31 32 33 34 31 H 0.000000 32 H 1.774165 0.000000 33 H 2.578749 3.108613 0.000000 34 H 3.480447 2.393723 3.055749 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2652628 0.2934724 0.2867843 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.3641699784 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000041 -0.000001 0.000016 Rot= 1.000000 -0.000008 -0.000007 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942796086 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001503753 0.000768929 0.001512242 2 6 0.002281108 -0.000708183 -0.002239624 3 6 -0.000624018 -0.002311536 0.000314017 4 1 -0.000153457 0.002240409 0.000416390 5 6 -0.000002623 0.000009773 0.000002315 6 1 0.000000124 -0.000003095 -0.000001790 7 1 -0.000000378 -0.000001773 -0.000000163 8 1 -0.000000812 0.000000430 0.000000441 9 14 0.000002101 -0.000000151 -0.000002382 10 6 0.000001909 -0.000001845 0.000001005 11 1 0.000002408 0.000002282 -0.000000671 12 1 -0.000000558 0.000002143 0.000001340 13 1 -0.000001062 0.000001471 0.000002127 14 6 -0.000005506 -0.000000102 0.000000971 15 1 0.000001958 -0.000000926 -0.000000392 16 1 0.000001217 -0.000000466 -0.000001615 17 1 0.000001100 -0.000000032 -0.000001794 18 6 0.000000083 0.000000173 -0.000000139 19 6 0.000005539 -0.000000429 -0.000000424 20 6 -0.000001390 0.000001114 -0.000005103 21 6 -0.000000622 -0.000003081 0.000000857 22 6 0.000005124 0.000002560 0.000000030 23 6 0.000000483 0.000000493 -0.000003301 24 1 0.000000889 0.000000550 0.000000391 25 1 0.000001734 0.000000972 -0.000000943 26 1 0.000002188 0.000000423 -0.000002459 27 1 0.000001223 -0.000000836 -0.000001744 28 1 -0.000000457 -0.000001447 -0.000000742 29 6 -0.000004302 0.000000457 0.000003240 30 1 -0.000002015 -0.000000793 0.000001636 31 1 -0.000001808 0.000000387 0.000001564 32 1 -0.000002161 -0.000000348 0.000000874 33 1 -0.000003741 0.000001294 0.000001078 34 1 -0.000000525 0.000001184 0.000002766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311536 RMS 0.000513621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782047 RMS 0.000214814 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 25 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.74D-08 DEPred=-2.58D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.33D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00094 0.00108 0.00181 0.00226 0.00257 Eigenvalues --- 0.00337 0.01219 0.01276 0.01964 0.02019 Eigenvalues --- 0.02089 0.02135 0.02146 0.02308 0.02386 Eigenvalues --- 0.02491 0.02638 0.02737 0.02955 0.03131 Eigenvalues --- 0.03160 0.03568 0.03780 0.04053 0.04379 Eigenvalues --- 0.05148 0.05329 0.05368 0.05431 0.05483 Eigenvalues --- 0.07108 0.07147 0.08268 0.08904 0.11967 Eigenvalues --- 0.12141 0.12575 0.13085 0.13399 0.14163 Eigenvalues --- 0.14390 0.14601 0.15193 0.15231 0.15743 Eigenvalues --- 0.15912 0.15995 0.16007 0.16021 0.16080 Eigenvalues --- 0.16125 0.16231 0.16460 0.16737 0.17034 Eigenvalues --- 0.17409 0.17993 0.18974 0.19705 0.19762 Eigenvalues --- 0.19894 0.21052 0.21976 0.22014 0.23463 Eigenvalues --- 0.27968 0.32316 0.33018 0.33714 0.33859 Eigenvalues --- 0.33877 0.33958 0.33999 0.34052 0.34063 Eigenvalues --- 0.34107 0.34125 0.34259 0.34439 0.34519 Eigenvalues --- 0.34632 0.34934 0.35118 0.35124 0.35128 Eigenvalues --- 0.35152 0.35248 0.36227 0.41043 0.41376 Eigenvalues --- 0.43249 0.45584 0.45882 0.46358 0.59680 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.57406677D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09036 -0.08658 -0.00378 Iteration 1 RMS(Cart)= 0.00014378 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52980 0.00000 0.00000 0.00000 0.00000 2.52980 R2 2.84105 0.00000 0.00000 0.00000 0.00000 2.84105 R3 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R4 2.85087 0.00000 0.00001 0.00001 0.00002 2.85089 R5 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R6 2.08617 0.00000 0.00000 0.00000 0.00000 2.08618 R7 2.90853 -0.00001 0.00000 -0.00003 -0.00003 2.90850 R8 3.63656 0.00000 -0.00001 0.00000 -0.00001 3.63655 R9 2.07382 0.00000 0.00000 0.00001 0.00001 2.07383 R10 2.06915 0.00000 0.00000 0.00000 0.00000 2.06916 R11 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R12 3.57561 0.00000 0.00000 0.00001 0.00001 3.57562 R13 3.58310 0.00000 0.00000 0.00000 0.00000 3.58310 R14 3.58219 0.00000 0.00000 0.00000 0.00000 3.58219 R15 2.07174 0.00000 0.00000 0.00000 0.00000 2.07175 R16 2.07151 0.00000 0.00000 0.00000 0.00000 2.07152 R17 2.07110 0.00000 0.00000 0.00000 0.00000 2.07110 R18 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R19 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R20 2.07143 0.00000 0.00000 0.00000 0.00000 2.07142 R21 2.66196 0.00000 0.00000 0.00000 0.00000 2.66196 R22 2.65798 0.00000 0.00000 0.00000 0.00000 2.65798 R23 2.63628 0.00000 0.00000 0.00000 -0.00001 2.63627 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63918 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63635 0.00000 0.00000 -0.00001 -0.00001 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63979 0.00000 0.00000 0.00000 0.00000 2.63980 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R33 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 R34 2.07062 0.00000 0.00000 0.00000 0.00000 2.07063 A1 2.17494 0.00000 0.00000 -0.00001 -0.00001 2.17493 A2 2.08831 0.00000 0.00000 0.00001 0.00001 2.08832 A3 2.01993 0.00000 0.00000 0.00000 0.00000 2.01992 A4 2.22443 0.00001 -0.00001 0.00002 0.00001 2.22444 A5 2.04738 0.00003 0.00000 0.00001 0.00001 2.04740 A6 2.01075 -0.00001 0.00001 -0.00003 -0.00002 2.01073 A7 1.86941 -0.00001 0.00000 -0.00002 -0.00002 1.86939 A8 1.99221 0.00019 -0.00001 0.00000 -0.00001 1.99221 A9 1.93464 -0.00021 0.00000 -0.00003 -0.00003 1.93460 A10 1.86610 0.00061 0.00000 0.00002 0.00002 1.86612 A11 1.84174 -0.00063 0.00001 0.00002 0.00003 1.84177 A12 1.95007 0.00002 0.00000 0.00001 0.00001 1.95008 A13 1.94063 0.00000 0.00000 0.00000 0.00000 1.94063 A14 1.93644 0.00000 0.00000 0.00002 0.00002 1.93646 A15 1.95083 0.00000 0.00000 -0.00001 0.00000 1.95083 A16 1.88077 0.00000 0.00000 -0.00001 -0.00001 1.88076 A17 1.87256 0.00000 0.00000 0.00000 0.00000 1.87256 A18 1.87940 0.00000 0.00000 0.00000 0.00000 1.87940 A19 1.91823 0.00000 0.00000 0.00001 0.00002 1.91825 A20 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590 A21 1.89637 0.00000 0.00000 0.00003 0.00004 1.89640 A22 1.91100 0.00000 -0.00001 -0.00004 -0.00005 1.91096 A23 1.92531 0.00000 -0.00001 -0.00001 -0.00002 1.92529 A24 1.89684 0.00000 0.00000 0.00001 0.00001 1.89685 A25 1.94792 0.00000 -0.00001 -0.00004 -0.00005 1.94786 A26 1.91808 0.00000 0.00001 0.00000 0.00001 1.91809 A27 1.96027 0.00000 0.00001 0.00005 0.00006 1.96033 A28 1.87973 0.00000 0.00000 -0.00002 -0.00002 1.87971 A29 1.88068 0.00000 0.00000 0.00000 0.00000 1.88068 A30 1.87382 0.00000 0.00000 0.00000 0.00001 1.87382 A31 1.92767 0.00000 0.00000 -0.00001 -0.00002 1.92765 A32 1.95215 0.00000 0.00000 -0.00001 -0.00001 1.95215 A33 1.94915 0.00000 0.00000 0.00002 0.00001 1.94916 A34 1.87370 0.00000 0.00000 -0.00001 -0.00001 1.87369 A35 1.87846 0.00000 0.00000 0.00001 0.00002 1.87848 A36 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A37 2.10232 0.00000 0.00000 0.00002 0.00002 2.10235 A38 2.13463 0.00000 0.00000 -0.00002 -0.00002 2.13461 A39 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 A40 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A41 2.09195 0.00000 0.00000 0.00000 0.00000 2.09194 A42 2.06856 0.00000 0.00000 0.00000 0.00001 2.06856 A43 2.09360 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.09567 0.00000 0.00000 -0.00001 -0.00001 2.09566 A46 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 A47 2.09747 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09237 0.00000 0.00000 0.00000 0.00000 2.09236 A52 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A53 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A54 2.07111 0.00000 0.00000 0.00000 0.00000 2.07110 A55 1.94306 0.00000 0.00000 0.00000 0.00000 1.94306 A56 1.94618 0.00000 0.00000 0.00001 0.00001 1.94619 A57 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A58 1.85782 0.00000 0.00000 0.00000 0.00000 1.85782 A59 1.88269 0.00000 0.00000 0.00000 0.00000 1.88269 A60 1.88283 0.00000 0.00000 0.00000 0.00000 1.88283 D1 -3.12475 -0.00046 0.00001 -0.00003 -0.00002 -3.12477 D2 -0.02317 0.00046 0.00000 0.00001 0.00001 -0.02316 D3 0.02275 -0.00046 0.00000 0.00001 0.00001 0.02277 D4 3.12434 0.00046 -0.00001 0.00005 0.00004 3.12438 D5 2.11270 0.00000 0.00000 0.00000 0.00000 2.11270 D6 -2.09842 0.00000 0.00000 0.00000 0.00000 -2.09842 D7 0.00831 0.00000 0.00000 0.00000 0.00001 0.00831 D8 -1.03459 0.00000 0.00001 -0.00004 -0.00003 -1.03463 D9 1.03747 0.00000 0.00001 -0.00004 -0.00003 1.03744 D10 -3.13899 0.00000 0.00001 -0.00003 -0.00003 -3.13902 D11 2.09439 0.00178 0.00000 0.00000 0.00000 2.09440 D12 0.03239 0.00092 0.00000 -0.00001 -0.00001 0.03239 D13 -2.18801 0.00092 0.00001 0.00000 0.00001 -2.18800 D14 -1.00791 0.00088 0.00001 -0.00003 -0.00002 -1.00793 D15 -3.06991 0.00002 0.00001 -0.00005 -0.00003 -3.06994 D16 0.99288 0.00002 0.00002 -0.00003 -0.00002 0.99286 D17 0.99967 0.00021 -0.00002 0.00005 0.00002 0.99970 D18 3.09261 0.00021 -0.00003 0.00004 0.00002 3.09263 D19 -1.09254 0.00021 -0.00003 0.00005 0.00003 -1.09251 D20 -1.06422 -0.00030 -0.00002 0.00006 0.00004 -1.06418 D21 1.02872 -0.00030 -0.00002 0.00005 0.00003 1.02875 D22 3.12676 -0.00030 -0.00002 0.00006 0.00004 3.12680 D23 -3.07110 0.00009 -0.00003 0.00002 -0.00001 -3.07111 D24 -0.97816 0.00009 -0.00003 0.00001 -0.00002 -0.97818 D25 1.11987 0.00009 -0.00003 0.00002 -0.00001 1.11986 D26 1.17584 0.00019 0.00007 -0.00003 0.00004 1.17588 D27 -0.92701 0.00019 0.00008 0.00001 0.00009 -0.92692 D28 -2.99914 0.00019 0.00007 -0.00001 0.00006 -2.99909 D29 -3.08929 -0.00028 0.00007 -0.00005 0.00002 -3.08927 D30 1.09104 -0.00027 0.00008 -0.00001 0.00007 1.09111 D31 -0.98109 -0.00028 0.00007 -0.00004 0.00003 -0.98106 D32 -1.06749 0.00009 0.00008 -0.00001 0.00007 -1.06742 D33 3.11284 0.00009 0.00009 0.00003 0.00011 3.11296 D34 1.04071 0.00009 0.00008 0.00000 0.00008 1.04079 D35 -3.07634 0.00000 0.00005 0.00000 0.00005 -3.07629 D36 -0.99214 0.00000 0.00005 -0.00005 -0.00001 -0.99215 D37 1.09257 0.00000 0.00006 -0.00001 0.00005 1.09262 D38 -0.97053 0.00000 0.00006 -0.00002 0.00003 -0.97050 D39 1.11367 0.00000 0.00005 -0.00007 -0.00002 1.11364 D40 -3.08480 0.00000 0.00006 -0.00003 0.00003 -3.08477 D41 1.11617 0.00000 0.00005 -0.00005 0.00000 1.11617 D42 -3.08281 0.00000 0.00004 -0.00009 -0.00005 -3.08287 D43 -0.99810 0.00000 0.00005 -0.00005 0.00000 -0.99810 D44 -3.07678 0.00000 0.00002 -0.00019 -0.00016 -3.07695 D45 -0.99104 0.00000 0.00002 -0.00021 -0.00019 -0.99123 D46 1.11662 0.00000 0.00002 -0.00021 -0.00018 1.11644 D47 1.09917 0.00000 0.00002 -0.00018 -0.00016 1.09902 D48 -3.09827 0.00000 0.00002 -0.00020 -0.00019 -3.09845 D49 -0.99061 0.00000 0.00002 -0.00020 -0.00018 -0.99079 D50 -1.00495 0.00000 0.00003 -0.00014 -0.00011 -1.00506 D51 1.08080 0.00000 0.00003 -0.00017 -0.00014 1.08066 D52 -3.09473 0.00000 0.00003 -0.00016 -0.00013 -3.09486 D53 1.08091 0.00000 -0.00004 -0.00008 -0.00012 1.08079 D54 -2.06088 0.00000 -0.00005 -0.00011 -0.00016 -2.06104 D55 -3.09844 0.00000 -0.00004 -0.00005 -0.00008 -3.09852 D56 0.04295 0.00000 -0.00004 -0.00008 -0.00012 0.04283 D57 -1.00318 0.00000 -0.00005 -0.00010 -0.00015 -1.00333 D58 2.13821 0.00000 -0.00006 -0.00013 -0.00019 2.13802 D59 -3.14111 0.00000 -0.00001 -0.00004 -0.00005 -3.14116 D60 0.00233 0.00000 -0.00001 -0.00003 -0.00004 0.00230 D61 0.00067 0.00000 0.00000 -0.00001 -0.00001 0.00067 D62 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D63 -3.14087 0.00000 0.00000 0.00005 0.00005 -3.14082 D64 -0.00124 0.00000 0.00001 0.00003 0.00004 -0.00120 D65 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D66 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D67 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00099 D68 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14145 D69 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D70 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D71 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D72 -3.14093 0.00000 0.00000 0.00001 0.00001 -3.14092 D73 3.14056 0.00000 0.00000 -0.00001 -0.00001 3.14055 D74 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00046 D75 0.00108 0.00000 -0.00001 0.00002 0.00001 0.00109 D76 -3.14066 0.00000 0.00000 0.00001 0.00001 -3.14065 D77 -3.14108 0.00000 0.00000 0.00000 -0.00001 -3.14108 D78 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D79 -0.00141 0.00000 0.00001 -0.00002 -0.00001 -0.00142 D80 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14107 D81 3.14033 0.00000 0.00000 -0.00001 -0.00001 3.14032 D82 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-6.477565D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5086 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,4) 1.104 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5391 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9244 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8921 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8961 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8956 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0962 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6148 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.6512 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7332 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4503 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.3065 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.2075 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.1092 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.1455 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 110.8465 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 106.9198 -DE/DX = 0.0006 ! ! A11 A(4,3,9) 105.5238 -DE/DX = -0.0006 ! ! A12 A(5,3,9) 111.7309 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.1899 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.95 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.7743 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7603 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.29 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6815 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9067 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.7731 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6537 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4925 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.312 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.681 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.6074 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8979 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.315 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7005 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7548 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3617 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4475 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8501 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.6778 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3549 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6279 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6768 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4541 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3052 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2407 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6205 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8597 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5197 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9547 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9722 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0731 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6098 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1759 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2143 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0465 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0698 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8837 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5277 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8065 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6657 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3293 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5082 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5736 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4451 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8703 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8781 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.0351 -DE/DX = -0.0005 ! ! D2 D(29,1,2,34) -1.3274 -DE/DX = 0.0005 ! ! D3 D(33,1,2,3) 1.3037 -DE/DX = -0.0005 ! ! D4 D(33,1,2,34) 179.0113 -DE/DX = 0.0005 ! ! D5 D(2,1,29,30) 121.049 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.2307 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.476 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.2778 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.4425 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.8508 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 120.0 -DE/DX = 0.0018 ! ! D12 D(1,2,3,5) 1.8559 -DE/DX = 0.0009 ! ! D13 D(1,2,3,9) -125.3635 -DE/DX = 0.0009 ! ! D14 D(34,2,3,4) -57.7488 -DE/DX = 0.0009 ! ! D15 D(34,2,3,5) -175.8929 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 56.8877 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 57.277 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 177.1936 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -62.5979 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -60.9752 -DE/DX = -0.0003 ! ! D21 D(4,3,5,7) 58.9414 -DE/DX = -0.0003 ! ! D22 D(4,3,5,8) 179.1499 -DE/DX = -0.0003 ! ! D23 D(9,3,5,6) -175.9611 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.0445 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.164 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 67.3707 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -53.1139 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) -171.8383 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) -177.0034 -DE/DX = -0.0003 ! ! D30 D(4,3,9,14) 62.5121 -DE/DX = -0.0003 ! ! D31 D(4,3,9,18) -56.2123 -DE/DX = -0.0003 ! ! D32 D(5,3,9,10) -61.1626 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 178.3528 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 59.6284 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -176.2616 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.8457 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.5999 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.6075 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.8084 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.746 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.9518 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.6323 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.1867 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.2868 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.7823 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.9775 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.978 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.5175 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.7577 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.5792 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.9252 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.3149 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.9315 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.0799 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.5277 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.4609 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.4781 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.5104 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9723 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1337 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0386 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8554 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9586 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0711 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0303 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9178 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0568 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9922 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8385 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0968 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0055 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9621 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9408 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0268 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.062 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9466 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9704 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.021 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0809 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9697 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9277 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01004204 RMS(Int)= 0.00513364 Iteration 2 RMS(Cart)= 0.00011551 RMS(Int)= 0.00513346 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00513346 Iteration 1 RMS(Cart)= 0.00616818 RMS(Int)= 0.00312669 Iteration 2 RMS(Cart)= 0.00377640 RMS(Int)= 0.00347912 Iteration 3 RMS(Cart)= 0.00230759 RMS(Int)= 0.00397539 Iteration 4 RMS(Cart)= 0.00140844 RMS(Int)= 0.00434785 Iteration 5 RMS(Cart)= 0.00085904 RMS(Int)= 0.00459419 Iteration 6 RMS(Cart)= 0.00052373 RMS(Int)= 0.00475029 Iteration 7 RMS(Cart)= 0.00031922 RMS(Int)= 0.00484739 Iteration 8 RMS(Cart)= 0.00019454 RMS(Int)= 0.00490724 Iteration 9 RMS(Cart)= 0.00011854 RMS(Int)= 0.00494396 Iteration 10 RMS(Cart)= 0.00007223 RMS(Int)= 0.00496642 Iteration 11 RMS(Cart)= 0.00004401 RMS(Int)= 0.00498014 Iteration 12 RMS(Cart)= 0.00002682 RMS(Int)= 0.00498850 Iteration 13 RMS(Cart)= 0.00001634 RMS(Int)= 0.00499361 Iteration 14 RMS(Cart)= 0.00000995 RMS(Int)= 0.00499672 Iteration 15 RMS(Cart)= 0.00000607 RMS(Int)= 0.00499861 Iteration 16 RMS(Cart)= 0.00000370 RMS(Int)= 0.00499977 Iteration 17 RMS(Cart)= 0.00000225 RMS(Int)= 0.00500047 Iteration 18 RMS(Cart)= 0.00000137 RMS(Int)= 0.00500090 Iteration 19 RMS(Cart)= 0.00000084 RMS(Int)= 0.00500116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472510 -0.475889 0.493306 2 6 0 0.443072 0.422170 0.877447 3 6 0 1.465711 0.277101 1.977049 4 1 0 2.455092 0.471033 1.527162 5 6 0 1.494568 -1.107332 2.648894 6 1 0 1.685941 -1.900494 1.914982 7 1 0 2.281951 -1.157749 3.408117 8 1 0 0.542585 -1.340864 3.140361 9 14 0 1.263750 1.692395 3.265230 10 6 0 -0.368439 1.485028 4.199652 11 1 0 -0.543306 2.313937 4.895538 12 1 0 -1.204134 1.463234 3.490569 13 1 0 -0.403183 0.552768 4.774856 14 6 0 1.278451 3.370309 2.382296 15 1 0 1.230160 4.187396 3.111764 16 1 0 2.191422 3.512699 1.791574 17 1 0 0.423447 3.478980 1.705014 18 6 0 2.725033 1.627939 4.470997 19 6 0 4.042223 1.812511 4.007053 20 6 0 5.135369 1.769452 4.872715 21 6 0 4.936745 1.539917 6.235924 22 6 0 3.642358 1.354848 6.722348 23 6 0 2.553734 1.398188 5.848037 24 1 0 1.554415 1.251494 6.251455 25 1 0 3.479035 1.176502 7.782433 26 1 0 5.785921 1.506263 6.913789 27 1 0 6.140867 1.915648 4.485650 28 1 0 4.223724 1.995704 2.949020 29 6 0 -1.469318 -0.260298 -0.611325 30 1 0 -1.362383 -1.018311 -1.399750 31 1 0 -2.501913 -0.337892 -0.243117 32 1 0 -1.350502 0.725666 -1.074419 33 1 0 -0.528982 -1.438790 1.000159 34 1 0 0.462970 1.377067 0.346632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338792 0.000000 3 C 2.554445 1.508629 0.000000 4 H 3.245977 2.114886 1.104030 0.000000 5 C 2.985745 2.565744 1.539111 2.161510 0.000000 6 H 2.951199 2.831249 2.189583 2.523121 1.097431 7 H 4.067937 3.504556 2.184719 2.494173 1.094959 8 H 2.964034 2.870361 2.196194 3.089185 1.096517 9 Si 3.924234 2.826392 1.924384 2.435549 2.876042 10 C 4.194404 3.581238 3.124605 4.017800 3.549081 11 H 5.212273 4.549372 4.086861 4.871616 4.572245 12 H 3.644044 3.259679 3.290247 4.269586 3.820892 13 H 4.403931 3.990364 3.375868 4.327116 3.298046 14 C 4.628972 3.413789 3.125256 3.243692 4.490774 15 H 5.612631 4.448439 4.078414 4.221703 5.321495 16 H 4.968990 3.666569 3.321167 3.064501 4.750294 17 H 4.232252 3.166913 3.378216 3.634137 4.803381 18 C 5.520180 4.424345 3.103293 3.174502 3.509389 19 C 6.161656 4.968035 3.621714 3.235492 4.106170 20 C 7.461171 6.308327 4.906972 4.479118 5.145552 21 C 8.142553 7.082071 5.637445 5.428955 5.632344 22 C 7.686657 6.728164 5.330778 5.401915 5.221912 23 C 6.429887 5.487647 4.174347 4.420328 4.199283 24 H 6.344175 5.550030 4.384958 4.872298 4.306518 25 H 8.454376 7.580563 6.210063 6.377661 5.958795 26 H 9.182564 8.133801 6.674313 6.417310 6.590594 27 H 8.086718 6.907566 5.552926 4.942115 5.839536 28 H 5.847556 4.589200 3.391896 2.733928 4.143333 29 C 1.503435 2.517824 3.950048 4.528683 4.486771 30 H 2.160962 3.243497 4.591185 5.035680 4.955967 31 H 2.163294 3.241341 4.587962 5.325424 4.992757 32 H 2.161565 2.668107 4.176568 4.616882 5.031635 33 H 1.089618 2.103121 2.806670 3.581878 2.631149 34 H 2.080885 1.092698 2.207640 2.486583 3.540740 6 7 8 9 10 6 H 0.000000 7 H 1.770974 0.000000 8 H 1.766919 1.769356 0.000000 9 Si 3.861381 3.029929 3.120309 0.000000 10 C 4.571865 3.825619 3.152415 1.892138 0.000000 11 H 5.622694 4.716683 4.197306 2.511906 1.096324 12 H 4.706344 4.362240 3.322143 2.488724 1.096203 13 H 4.308342 3.464648 2.674302 2.521187 1.095981 14 C 5.307146 4.750014 4.828179 1.896097 3.093431 15 H 6.221127 5.455700 5.570927 2.499942 3.322922 16 H 5.438143 4.943126 5.300468 2.519076 4.057485 17 H 5.529622 5.277675 5.030438 2.516400 3.290311 18 C 4.479147 3.014315 3.917584 1.895620 3.108636 19 C 4.869829 3.504244 4.789822 2.878305 4.426994 20 C 5.840825 4.342298 5.811092 4.192777 5.552100 21 C 6.408954 4.724598 6.098365 4.726432 5.682815 22 C 6.126629 4.375840 5.450330 4.209915 4.739982 23 C 5.206081 3.543993 4.344955 2.901983 3.356159 24 H 5.362586 3.797147 4.174090 3.032561 2.821666 25 H 6.863678 5.100625 6.042244 5.057545 5.266361 26 H 7.307797 5.627122 7.059566 5.813489 6.726301 27 H 6.404501 5.049562 6.614789 5.032448 6.529800 28 H 4.763395 3.731691 4.971930 2.992228 4.786735 29 C 4.362125 5.570759 4.392097 5.129362 5.234845 30 H 4.588897 6.034583 4.934120 6.000545 6.213528 31 H 4.963592 6.073634 4.660776 5.532701 5.254802 32 H 5.005319 6.069192 5.061490 5.157657 5.418201 33 H 2.440483 3.711952 2.395477 4.260135 4.337193 34 H 3.833769 4.371118 3.898513 3.042843 3.943179 11 12 13 14 15 11 H 0.000000 12 H 1.770404 0.000000 13 H 1.770851 1.766314 0.000000 14 C 3.278888 3.320909 4.060883 0.000000 15 H 3.136380 3.672920 4.317893 1.096397 0.000000 16 H 4.307013 4.314707 4.938941 1.096696 1.766958 17 H 3.531484 3.146499 4.320875 1.096153 1.769628 18 C 3.366432 4.052989 3.321755 3.080767 3.260825 19 C 4.697650 5.283277 4.683814 3.564408 3.788050 20 C 5.704764 6.495644 5.671460 4.862175 4.919152 21 C 5.694445 6.727054 5.623523 5.619955 5.523432 22 C 4.666569 5.826202 4.560971 5.337246 5.184433 23 C 3.367121 4.436604 3.257270 4.186522 4.125375 24 H 2.714356 3.908570 2.549657 4.419947 4.310722 25 H 5.080074 6.358804 4.950372 6.230316 5.994837 26 H 6.692144 7.783390 6.617340 6.657806 6.511438 27 H 6.708562 7.425894 6.690715 5.493925 5.582422 28 H 5.158952 5.480734 5.179190 3.299295 3.713681 29 C 6.148962 4.457176 5.550556 5.449157 6.397699 30 H 7.169757 5.486194 6.443145 6.366935 7.360327 31 H 6.105253 4.343811 5.511623 5.910558 6.757353 32 H 6.230133 4.626504 5.928011 5.084723 6.013943 33 H 5.408988 3.883261 4.269715 5.320202 6.261583 34 H 4.752143 3.559634 4.586813 2.963435 4.016526 16 17 18 19 20 16 H 0.000000 17 H 1.770413 0.000000 18 C 3.319092 4.046518 0.000000 19 C 3.350291 4.601308 1.408653 0.000000 20 C 4.604255 5.929504 2.447677 1.395060 0.000000 21 C 5.583988 6.682736 2.830969 2.417094 1.396595 22 C 5.574413 6.328267 2.446354 2.782477 2.412908 23 C 4.588826 5.102201 1.406544 2.403432 2.784588 24 H 5.040771 5.187573 2.163813 3.397245 3.872007 25 H 6.557908 7.181437 3.426065 3.869779 3.400220 26 H 6.571400 7.731693 3.918045 3.403437 2.158349 27 H 5.040509 6.547123 3.427961 2.154993 1.087299 28 H 2.787689 4.264946 2.167427 1.089006 2.140768 29 C 5.780177 4.788547 6.854781 7.483518 8.821364 30 H 6.583626 5.749293 7.627272 8.152106 9.451784 31 H 6.402688 5.188589 7.308100 8.094065 9.430838 32 H 5.341038 4.295681 6.940872 7.488929 8.861400 33 H 5.704750 5.058498 5.660402 6.364612 7.574588 34 H 3.104243 2.502958 4.710653 5.138029 6.516955 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418530 1.396926 0.000000 24 H 3.394641 2.142878 1.087614 0.000000 25 H 2.156080 1.087319 2.155740 2.460422 0.000000 26 H 1.087076 2.157415 3.405076 4.290598 2.486968 27 H 2.157439 3.399980 3.871871 4.959305 4.301217 28 H 3.394094 3.871264 3.398557 4.311048 4.958582 29 C 9.547944 9.084090 7.788381 7.650244 9.849151 30 H 10.223847 9.830961 8.585211 8.497097 10.609855 31 H 10.041801 9.441141 8.104054 7.820448 10.122973 32 H 9.676445 9.279768 7.975947 7.898320 10.098094 33 H 8.133886 7.612355 6.407300 6.257338 8.300795 34 H 7.397630 7.124518 5.885337 6.006160 8.026706 26 27 28 29 30 26 H 0.000000 27 H 2.487860 0.000000 28 H 4.289453 2.458266 0.000000 29 C 10.601253 9.414287 7.083525 0.000000 30 H 11.251073 9.977214 7.694198 1.098923 0.000000 31 H 11.104522 10.106301 7.801897 1.099023 1.760483 32 H 10.740080 9.404840 6.990926 1.095764 1.774102 33 H 9.139057 8.239404 6.179160 2.206797 2.575057 34 H 8.454469 7.046988 4.615019 2.707838 3.481322 31 32 33 34 31 H 0.000000 32 H 1.774251 0.000000 33 H 2.578792 3.108639 0.000000 34 H 3.475546 2.394241 3.056160 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2722397 0.2939100 0.2876728 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.9418392840 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005995 -0.006822 -0.003634 Rot= 1.000000 0.000082 0.000207 -0.000313 Ang= 0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942987542 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001102609 0.000561990 0.001118900 2 6 0.000692986 -0.000701768 -0.000001080 3 6 -0.001216546 0.001221689 0.000232424 4 1 0.000265552 -0.001192199 0.000247860 5 6 0.001141367 0.000563582 -0.001559772 6 1 -0.000124066 -0.000109503 -0.000056830 7 1 -0.000008034 0.000001117 -0.000021311 8 1 0.000065750 0.000369084 -0.000105920 9 14 -0.001090500 -0.000119396 0.000905306 10 6 -0.000001656 0.000240742 0.000171281 11 1 -0.000074537 -0.000022182 0.000054209 12 1 0.000053686 0.000003982 -0.000015020 13 1 0.000016207 -0.000004775 0.000022800 14 6 0.000057561 -0.000038399 -0.000072320 15 1 0.000040310 -0.000046337 0.000019597 16 1 0.000021425 0.000060110 -0.000026521 17 1 0.000026959 0.000015870 0.000069457 18 6 0.000041467 0.000016835 -0.000051908 19 6 0.000005923 -0.000013258 0.000035577 20 6 0.000015952 -0.000000096 -0.000012053 21 6 0.000007141 0.000000852 -0.000012259 22 6 -0.000006416 -0.000002120 -0.000012780 23 6 -0.000011592 -0.000021493 0.000023901 24 1 0.000010448 0.000008056 -0.000012293 25 1 0.000000394 0.000002525 -0.000003088 26 1 -0.000000021 0.000002322 -0.000005931 27 1 -0.000000728 -0.000001858 -0.000000655 28 1 0.000027759 0.000016079 -0.000002064 29 6 0.000028803 -0.000108434 -0.000062371 30 1 -0.000036596 0.000060862 -0.000010497 31 1 0.000032214 0.000002952 0.000003931 32 1 -0.000008432 -0.000013110 0.000000759 33 1 0.000310788 -0.000181013 -0.000142397 34 1 0.000819043 -0.000572710 -0.000718932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559772 RMS 0.000401199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483172 RMS 0.000264383 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 26 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00094 0.00108 0.00181 0.00226 0.00257 Eigenvalues --- 0.00337 0.01219 0.01276 0.01963 0.02019 Eigenvalues --- 0.02089 0.02135 0.02146 0.02306 0.02385 Eigenvalues --- 0.02491 0.02638 0.02737 0.02955 0.03131 Eigenvalues --- 0.03159 0.03549 0.03755 0.04053 0.04410 Eigenvalues --- 0.05145 0.05329 0.05368 0.05432 0.05484 Eigenvalues --- 0.07108 0.07147 0.08269 0.08906 0.11967 Eigenvalues --- 0.12142 0.12589 0.13082 0.13411 0.14164 Eigenvalues --- 0.14387 0.14600 0.15190 0.15236 0.15741 Eigenvalues --- 0.15911 0.15995 0.16007 0.16021 0.16081 Eigenvalues --- 0.16125 0.16228 0.16458 0.16736 0.17037 Eigenvalues --- 0.17411 0.17991 0.18968 0.19705 0.19763 Eigenvalues --- 0.19893 0.21053 0.21976 0.22014 0.23463 Eigenvalues --- 0.27966 0.32318 0.33018 0.33713 0.33859 Eigenvalues --- 0.33877 0.33958 0.33999 0.34052 0.34063 Eigenvalues --- 0.34107 0.34125 0.34259 0.34439 0.34519 Eigenvalues --- 0.34631 0.34934 0.35118 0.35124 0.35128 Eigenvalues --- 0.35152 0.35250 0.36225 0.41044 0.41376 Eigenvalues --- 0.43249 0.45584 0.45882 0.46358 0.59681 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.86144010D-04 EMin= 9.35709470D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01789441 RMS(Int)= 0.00030858 Iteration 2 RMS(Cart)= 0.00034440 RMS(Int)= 0.00003219 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003219 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52995 0.00005 0.00000 0.00022 0.00022 2.53017 R2 2.84108 0.00003 0.00000 -0.00004 -0.00004 2.84104 R3 2.05908 0.00008 0.00000 -0.00004 -0.00004 2.05904 R4 2.85090 -0.00073 0.00000 -0.00180 -0.00180 2.84909 R5 2.06490 -0.00014 0.00000 -0.00007 -0.00007 2.06483 R6 2.08631 -0.00007 0.00000 -0.00067 -0.00067 2.08565 R7 2.90850 -0.00148 0.00000 -0.00168 -0.00168 2.90682 R8 3.63656 0.00089 0.00000 0.00201 0.00201 3.63857 R9 2.07384 0.00010 0.00000 0.00019 0.00019 2.07404 R10 2.06917 -0.00002 0.00000 -0.00002 -0.00002 2.06915 R11 2.07212 -0.00018 0.00000 -0.00004 -0.00004 2.07207 R12 3.57562 0.00010 0.00000 -0.00011 -0.00011 3.57552 R13 3.58310 0.00000 0.00000 -0.00023 -0.00023 3.58288 R14 3.58220 0.00003 0.00000 0.00017 0.00017 3.58238 R15 2.07175 0.00003 0.00000 -0.00001 -0.00001 2.07174 R16 2.07152 -0.00003 0.00000 -0.00008 -0.00008 2.07144 R17 2.07110 0.00002 0.00000 0.00001 0.00001 2.07111 R18 2.07189 -0.00002 0.00000 -0.00005 -0.00005 2.07184 R19 2.07246 0.00004 0.00000 0.00010 0.00010 2.07256 R20 2.07143 -0.00006 0.00000 -0.00004 -0.00004 2.07139 R21 2.66197 0.00003 0.00000 0.00005 0.00005 2.66201 R22 2.65798 0.00000 0.00000 0.00002 0.00002 2.65800 R23 2.63628 -0.00001 0.00000 -0.00007 -0.00007 2.63621 R24 2.05792 0.00001 0.00000 -0.00002 -0.00002 2.05790 R25 2.63918 -0.00001 0.00000 0.00004 0.00004 2.63922 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63635 0.00001 0.00000 -0.00006 -0.00006 2.63630 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63981 -0.00001 0.00000 0.00003 0.00003 2.63984 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05529 -0.00001 0.00000 -0.00002 -0.00002 2.05528 R32 2.07666 -0.00004 0.00000 -0.00006 -0.00006 2.07660 R33 2.07685 -0.00003 0.00000 -0.00013 -0.00013 2.07672 R34 2.07069 -0.00001 0.00000 -0.00003 -0.00003 2.07066 A1 2.17494 0.00010 0.00000 0.00012 0.00012 2.17506 A2 2.08836 -0.00016 0.00000 -0.00040 -0.00041 2.08795 A3 2.01987 0.00006 0.00000 0.00030 0.00030 2.02017 A4 2.22460 -0.00044 0.00000 0.00067 0.00057 2.22518 A5 2.04797 0.00025 0.00000 0.00117 0.00108 2.04905 A6 2.01060 0.00018 0.00000 -0.00174 -0.00183 2.00877 A7 1.86875 0.00031 0.00000 0.00158 0.00125 1.87000 A8 2.00134 -0.00057 0.00000 -0.00648 -0.00652 1.99482 A9 1.92415 0.00040 0.00000 0.00537 0.00533 1.92948 A10 1.89556 -0.00082 0.00000 -0.02350 -0.02353 1.87202 A11 1.81073 0.00057 0.00000 0.02665 0.02663 1.83736 A12 1.95121 0.00020 0.00000 -0.00090 -0.00084 1.95037 A13 1.94063 0.00016 0.00000 -0.00124 -0.00124 1.93939 A14 1.93646 0.00008 0.00000 0.00014 0.00014 1.93660 A15 1.95082 -0.00053 0.00000 0.00112 0.00112 1.95194 A16 1.88076 0.00000 0.00000 0.00181 0.00181 1.88257 A17 1.87257 0.00014 0.00000 -0.00030 -0.00030 1.87227 A18 1.87940 0.00016 0.00000 -0.00152 -0.00152 1.87788 A19 1.91825 0.00027 0.00000 0.00053 0.00053 1.91878 A20 1.91591 -0.00005 0.00000 -0.00079 -0.00079 1.91512 A21 1.89640 -0.00013 0.00000 0.00054 0.00054 1.89694 A22 1.91095 -0.00006 0.00000 -0.00047 -0.00047 1.91048 A23 1.92529 -0.00005 0.00000 -0.00030 -0.00030 1.92499 A24 1.89685 0.00002 0.00000 0.00049 0.00049 1.89735 A25 1.94786 0.00015 0.00000 -0.00124 -0.00124 1.94662 A26 1.91809 -0.00009 0.00000 -0.00035 -0.00035 1.91774 A27 1.96033 -0.00003 0.00000 0.00129 0.00129 1.96162 A28 1.87971 -0.00002 0.00000 0.00003 0.00002 1.87973 A29 1.88068 -0.00006 0.00000 -0.00010 -0.00010 1.88058 A30 1.87382 0.00004 0.00000 0.00039 0.00039 1.87421 A31 1.92766 -0.00009 0.00000 0.00024 0.00024 1.92789 A32 1.95214 0.00009 0.00000 0.00022 0.00022 1.95236 A33 1.94916 0.00001 0.00000 -0.00109 -0.00109 1.94807 A34 1.87369 -0.00002 0.00000 -0.00014 -0.00014 1.87355 A35 1.87848 0.00002 0.00000 0.00074 0.00074 1.87922 A36 1.87932 -0.00002 0.00000 0.00008 0.00008 1.87940 A37 2.10235 0.00007 0.00000 0.00033 0.00033 2.10267 A38 2.13461 -0.00005 0.00000 -0.00025 -0.00025 2.13435 A39 2.04623 -0.00002 0.00000 -0.00007 -0.00007 2.04616 A40 2.12268 0.00001 0.00000 0.00003 0.00003 2.12271 A41 2.09194 0.00002 0.00000 -0.00001 -0.00001 2.09193 A42 2.06856 -0.00003 0.00000 -0.00002 -0.00002 2.06854 A43 2.09361 -0.00001 0.00000 0.00003 0.00003 2.09363 A44 2.09391 0.00001 0.00000 0.00003 0.00003 2.09394 A45 2.09566 0.00000 0.00000 -0.00005 -0.00005 2.09561 A46 2.08758 0.00000 0.00000 -0.00002 -0.00002 2.08756 A47 2.09746 0.00000 0.00000 -0.00003 -0.00003 2.09743 A48 2.09814 0.00000 0.00000 0.00005 0.00005 2.09819 A49 2.09521 0.00001 0.00000 -0.00001 -0.00001 2.09520 A50 2.09562 0.00000 0.00000 0.00003 0.00003 2.09565 A51 2.09236 -0.00001 0.00000 -0.00002 -0.00002 2.09234 A52 2.12106 0.00000 0.00000 0.00004 0.00004 2.12110 A53 2.09102 -0.00001 0.00000 -0.00002 -0.00002 2.09100 A54 2.07111 0.00001 0.00000 -0.00002 -0.00002 2.07108 A55 1.94304 0.00009 0.00000 0.00036 0.00036 1.94340 A56 1.94621 -0.00003 0.00000 -0.00001 -0.00001 1.94620 A57 1.94728 0.00000 0.00000 0.00007 0.00007 1.94735 A58 1.85782 -0.00002 0.00000 -0.00006 -0.00006 1.85776 A59 1.88273 -0.00004 0.00000 -0.00017 -0.00017 1.88256 A60 1.88283 0.00000 0.00000 -0.00021 -0.00021 1.88263 D1 3.13602 -0.00006 0.00000 0.01163 0.01163 -3.13553 D2 -0.00076 -0.00006 0.00000 -0.01514 -0.01515 -0.01591 D3 0.00037 -0.00022 0.00000 0.00732 0.00733 0.00770 D4 -3.13641 -0.00022 0.00000 -0.01944 -0.01945 3.12733 D5 2.11271 -0.00009 0.00000 -0.00286 -0.00286 2.10985 D6 -2.09841 -0.00007 0.00000 -0.00271 -0.00271 -2.10112 D7 0.00831 -0.00009 0.00000 -0.00293 -0.00293 0.00538 D8 -1.03462 0.00007 0.00000 0.00129 0.00129 -1.03333 D9 1.03745 0.00009 0.00000 0.00144 0.00144 1.03889 D10 -3.13902 0.00006 0.00000 0.00122 0.00122 -3.13780 D11 2.18166 -0.00007 0.00000 0.00000 0.00000 2.18166 D12 0.07759 0.00111 0.00000 0.03271 0.03273 0.11032 D13 -2.14285 0.00096 0.00000 0.03460 0.03462 -2.10823 D14 -0.96466 -0.00006 0.00000 0.02628 0.02626 -0.93840 D15 -3.06873 0.00111 0.00000 0.05900 0.05899 -3.00974 D16 0.99402 0.00096 0.00000 0.06089 0.06089 1.05490 D17 1.01007 -0.00040 0.00000 -0.02364 -0.02359 0.98648 D18 3.10300 -0.00023 0.00000 -0.02209 -0.02204 3.08097 D19 -1.08214 -0.00033 0.00000 -0.02317 -0.02312 -1.10526 D20 -1.07913 0.00017 0.00000 -0.00451 -0.00458 -1.08371 D21 1.01380 0.00033 0.00000 -0.00296 -0.00303 1.01078 D22 3.11185 0.00023 0.00000 -0.00404 -0.00411 3.10774 D23 -3.06656 -0.00015 0.00000 -0.02241 -0.02240 -3.08896 D24 -0.97363 0.00001 0.00000 -0.02086 -0.02085 -0.99448 D25 1.12441 -0.00008 0.00000 -0.02194 -0.02193 1.10248 D26 1.18485 -0.00037 0.00000 -0.00144 -0.00149 1.18336 D27 -0.91795 -0.00044 0.00000 -0.00069 -0.00074 -0.91869 D28 -2.99012 -0.00036 0.00000 -0.00115 -0.00120 -2.99132 D29 -3.10250 0.00045 0.00000 0.01647 0.01652 -3.08599 D30 1.07788 0.00039 0.00000 0.01721 0.01726 1.09514 D31 -0.99429 0.00047 0.00000 0.01675 0.01680 -0.97748 D32 -1.06313 -0.00009 0.00000 0.00360 0.00360 -1.05953 D33 3.11725 -0.00015 0.00000 0.00435 0.00435 3.12160 D34 1.04508 -0.00007 0.00000 0.00389 0.00389 1.04897 D35 -3.07629 -0.00003 0.00000 0.00384 0.00384 -3.07245 D36 -0.99215 -0.00001 0.00000 0.00285 0.00285 -0.98930 D37 1.09262 -0.00004 0.00000 0.00394 0.00394 1.09656 D38 -0.97050 0.00003 0.00000 0.00290 0.00290 -0.96760 D39 1.11364 0.00005 0.00000 0.00191 0.00191 1.11556 D40 -3.08477 0.00002 0.00000 0.00301 0.00301 -3.08177 D41 1.11617 0.00000 0.00000 0.00303 0.00303 1.11920 D42 -3.08287 0.00001 0.00000 0.00204 0.00204 -3.08083 D43 -0.99810 -0.00001 0.00000 0.00313 0.00313 -0.99496 D44 -3.07695 0.00016 0.00000 -0.00315 -0.00315 -3.08010 D45 -0.99123 0.00014 0.00000 -0.00302 -0.00302 -0.99425 D46 1.11644 0.00018 0.00000 -0.00353 -0.00353 1.11291 D47 1.09902 -0.00010 0.00000 -0.00301 -0.00301 1.09601 D48 -3.09845 -0.00012 0.00000 -0.00288 -0.00288 -3.10133 D49 -0.99079 -0.00008 0.00000 -0.00339 -0.00339 -0.99417 D50 -1.00506 -0.00002 0.00000 -0.00266 -0.00266 -1.00772 D51 1.08066 -0.00004 0.00000 -0.00253 -0.00253 1.07813 D52 -3.09486 0.00001 0.00000 -0.00304 -0.00304 -3.09790 D53 1.08079 -0.00011 0.00000 -0.00032 -0.00032 1.08047 D54 -2.06104 -0.00010 0.00000 -0.00079 -0.00079 -2.06183 D55 -3.09852 0.00011 0.00000 0.00048 0.00048 -3.09804 D56 0.04283 0.00011 0.00000 0.00001 0.00001 0.04284 D57 -1.00333 0.00002 0.00000 0.00003 0.00003 -1.00330 D58 2.13802 0.00002 0.00000 -0.00044 -0.00044 2.13758 D59 -3.14116 0.00000 0.00000 -0.00056 -0.00056 3.14147 D60 0.00230 0.00001 0.00000 -0.00036 -0.00036 0.00194 D61 0.00067 0.00000 0.00000 -0.00012 -0.00012 0.00055 D62 -3.13907 0.00001 0.00000 0.00009 0.00009 -3.13898 D63 -3.14082 0.00000 0.00000 0.00064 0.00064 -3.14018 D64 -0.00120 0.00000 0.00000 0.00031 0.00031 -0.00089 D65 0.00054 0.00000 0.00000 0.00019 0.00019 0.00073 D66 3.14016 0.00000 0.00000 -0.00014 -0.00014 3.14002 D67 -0.00099 0.00000 0.00000 0.00010 0.00010 -0.00088 D68 -3.14145 0.00000 0.00000 0.00020 0.00020 -3.14125 D69 3.13877 -0.00001 0.00000 -0.00010 -0.00010 3.13868 D70 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D71 0.00009 0.00000 0.00000 -0.00016 -0.00016 -0.00007 D72 -3.14092 0.00000 0.00000 0.00019 0.00019 -3.14074 D73 3.14055 0.00000 0.00000 -0.00026 -0.00026 3.14029 D74 -0.00046 0.00000 0.00000 0.00009 0.00009 -0.00037 D75 0.00109 0.00000 0.00000 0.00023 0.00023 0.00133 D76 -3.14065 0.00000 0.00000 0.00020 0.00020 -3.14046 D77 -3.14108 0.00000 0.00000 -0.00011 -0.00011 -3.14119 D78 0.00036 0.00000 0.00000 -0.00015 -0.00015 0.00021 D79 -0.00142 0.00000 0.00000 -0.00025 -0.00025 -0.00168 D80 -3.14107 0.00000 0.00000 0.00008 0.00008 -3.14099 D81 3.14032 0.00000 0.00000 -0.00022 -0.00022 3.14010 D82 0.00068 0.00000 0.00000 0.00011 0.00011 0.00079 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.082832 0.001800 NO RMS Displacement 0.017909 0.001200 NO Predicted change in Energy=-1.454653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485099 -0.466225 0.508317 2 6 0 0.448542 0.422204 0.871197 3 6 0 1.469190 0.282934 1.972089 4 1 0 2.461733 0.447011 1.518173 5 6 0 1.495751 -1.103010 2.638861 6 1 0 1.666398 -1.894894 1.898335 7 1 0 2.294622 -1.163321 3.385241 8 1 0 0.550451 -1.329797 3.146083 9 14 0 1.263962 1.693541 3.266471 10 6 0 -0.367577 1.479811 4.200481 11 1 0 -0.544483 2.308399 4.896228 12 1 0 -1.202862 1.456210 3.491036 13 1 0 -0.400232 0.547603 4.775901 14 6 0 1.273905 3.374051 2.388677 15 1 0 1.220602 4.188884 3.120272 16 1 0 2.187570 3.522093 1.800324 17 1 0 0.419897 3.480052 1.709750 18 6 0 2.725272 1.628691 4.472327 19 6 0 4.042257 1.818029 4.009647 20 6 0 5.135022 1.775380 4.875750 21 6 0 4.936318 1.541334 6.238199 22 6 0 3.642188 1.351566 6.723408 23 6 0 2.553915 1.394445 5.848611 24 1 0 1.554776 1.244115 6.251113 25 1 0 3.478734 1.169871 7.782904 26 1 0 5.785237 1.508164 6.916404 27 1 0 6.140332 1.925492 4.489700 28 1 0 4.223842 2.004884 2.952283 29 6 0 -1.469686 -0.262291 -0.609382 30 1 0 -1.373530 -1.044743 -1.374944 31 1 0 -2.506068 -0.307676 -0.246686 32 1 0 -1.327323 0.707144 -1.099882 33 1 0 -0.563990 -1.413046 1.041724 34 1 0 0.504208 1.353725 0.302799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338907 0.000000 3 C 2.554038 1.507675 0.000000 4 H 3.246171 2.114742 1.103678 0.000000 5 C 2.977999 2.558821 1.538223 2.142808 0.000000 6 H 2.932948 2.811962 2.187982 2.502319 1.097533 7 H 4.060724 3.498903 2.184030 2.471242 1.094950 8 H 2.962420 2.873152 2.196189 3.075734 1.096495 9 Si 3.915510 2.831704 1.925450 2.458666 2.875469 10 C 4.175277 3.587299 3.126013 4.033169 3.547057 11 H 5.191900 4.554635 4.087538 4.890128 4.571211 12 H 3.620435 3.264944 3.289929 4.282514 3.815537 13 H 4.387177 3.997857 3.380259 4.337483 3.299427 14 C 4.623588 3.420142 3.125170 3.276626 4.489530 15 H 5.603728 4.454469 4.078795 4.255437 5.320865 16 H 4.971832 3.673800 3.322307 3.100146 4.751140 17 H 4.223216 3.170871 3.375115 3.661303 4.798455 18 C 5.514393 4.428008 3.104834 3.192624 3.512194 19 C 6.162311 4.971216 3.623373 3.253489 4.110500 20 C 7.462239 6.311151 4.908866 4.492700 5.151028 21 C 8.139632 7.085006 5.639525 5.440566 5.637845 22 C 7.678946 6.731380 5.332816 5.413517 5.226438 23 C 6.420003 5.491130 4.176064 4.433827 4.202319 24 H 6.329776 5.553629 4.386484 4.884534 4.308230 25 H 8.444430 7.583718 6.212125 6.387775 5.963169 26 H 9.180354 8.136594 6.676504 6.427490 6.596612 27 H 8.091233 6.910131 5.554811 4.954590 5.845473 28 H 5.852646 4.592242 3.393229 2.754754 4.147254 29 C 1.503414 2.517984 3.949463 4.526108 4.477914 30 H 2.161173 3.242997 4.587637 5.030378 4.934248 31 H 2.163212 3.242238 4.590693 5.325724 4.997349 32 H 2.161583 2.668340 4.175817 4.612898 5.022410 33 H 1.089594 2.102960 2.806376 3.583548 2.624787 34 H 2.081630 1.092660 2.205519 2.476120 3.532123 6 7 8 9 10 6 H 0.000000 7 H 1.772217 0.000000 8 H 1.766790 1.768345 0.000000 9 Si 3.861427 3.039412 3.108725 0.000000 10 C 4.563504 3.839019 3.138221 1.892082 0.000000 11 H 5.616318 4.732487 4.183103 2.510902 1.096319 12 H 4.690336 4.370987 3.309824 2.488368 1.096161 13 H 4.303155 3.481873 2.661717 2.522121 1.095986 14 C 5.306248 4.756337 4.819049 1.895978 3.092773 15 H 6.221272 5.465329 5.559282 2.499998 3.320880 16 H 5.442883 4.947375 5.294531 2.519174 4.057147 17 H 5.520813 5.280414 5.021429 2.515442 3.290109 18 C 4.490245 3.026969 3.904026 1.895711 3.108341 19 C 4.887550 3.511774 4.779881 2.878668 4.426901 20 C 5.862360 4.350339 5.801049 4.193039 5.551752 21 C 6.429188 4.736358 6.086083 4.726578 5.682199 22 C 6.142034 4.391349 5.435605 4.209908 4.739180 23 C 5.216524 3.560561 4.328859 2.901876 3.355404 24 H 5.367729 3.815278 4.156309 3.032268 2.820653 25 H 6.877900 5.117162 6.026881 5.057432 5.265352 26 H 7.329847 5.638292 7.047860 5.813631 6.725635 27 H 6.428577 5.054708 6.606737 5.032799 6.529560 28 H 4.781171 3.734550 4.965024 2.992747 4.786944 29 C 4.334635 5.562273 4.395912 5.130336 5.233006 30 H 4.547337 6.010721 4.921651 5.999775 6.202474 31 H 4.952762 6.080267 4.679522 5.528135 5.248385 32 H 4.972150 6.060813 5.069851 5.172308 5.441688 33 H 2.437333 3.704875 2.382695 4.235775 4.287767 34 H 3.801309 4.363777 3.909948 3.078320 3.995977 11 12 13 14 15 11 H 0.000000 12 H 1.770382 0.000000 13 H 1.770787 1.766539 0.000000 14 C 3.275662 3.320795 4.060835 0.000000 15 H 3.131417 3.671260 4.315917 1.096369 0.000000 16 H 4.303694 4.315252 4.939470 1.096749 1.766890 17 H 3.529368 3.146785 4.321244 1.096134 1.770069 18 C 3.366451 4.052520 3.321096 3.081289 3.262924 19 C 4.697305 5.283099 4.683678 3.565462 3.791264 20 C 5.704498 6.495234 5.670665 4.863075 4.922336 21 C 5.694599 6.726342 5.621796 5.620582 5.526078 22 C 4.667154 5.825263 4.558541 5.337518 5.186236 23 C 3.367850 4.435690 3.254970 4.186694 4.126796 24 H 2.715750 3.907374 2.546259 4.419720 4.311091 25 H 5.080887 6.357630 4.947288 6.230358 5.996144 26 H 6.692297 7.782632 6.615471 6.658375 6.514044 27 H 6.708101 7.425634 6.690251 5.494973 5.585876 28 H 5.158291 5.480913 5.179895 3.300666 3.717193 29 C 6.146234 4.453973 5.549859 5.453314 6.400073 30 H 7.159503 5.473725 6.427735 6.379616 7.370709 31 H 6.094360 4.333613 5.512933 5.898173 6.741182 32 H 6.255412 4.653291 5.950611 5.103805 6.035241 33 H 5.357866 3.826214 4.220787 5.301739 6.235924 34 H 4.807363 3.617933 4.634273 3.004170 4.060727 16 17 18 19 20 16 H 0.000000 17 H 1.770492 0.000000 18 C 3.318689 4.046496 0.000000 19 C 3.350344 4.601450 1.408677 0.000000 20 C 4.603989 5.929744 2.447685 1.395023 0.000000 21 C 5.583346 6.683079 2.831018 2.417095 1.396613 22 C 5.573496 6.328538 2.446406 2.782471 2.412885 23 C 4.587997 5.102349 1.406553 2.403409 2.784544 24 H 5.039755 5.187615 2.163802 3.397221 3.871955 25 H 6.556776 7.181687 3.426097 3.869772 3.400218 26 H 6.570646 7.732042 3.918089 3.403415 2.158346 27 H 5.040456 6.547378 3.427977 2.154975 1.087297 28 H 2.788429 4.264975 2.167434 1.088993 2.140711 29 C 5.788244 4.791036 6.855454 7.486299 8.823885 30 H 6.604525 5.762420 7.624828 8.155982 9.454391 31 H 6.394343 5.170667 7.306540 8.094168 9.432112 32 H 5.356268 4.316923 6.951423 7.494914 8.866296 33 H 5.701065 5.035543 5.642734 6.361283 7.572618 34 H 3.126996 2.551055 4.732198 5.145298 6.521818 21 22 23 24 25 21 C 0.000000 22 C 1.395068 0.000000 23 C 2.418512 1.396942 0.000000 24 H 3.394604 2.142871 1.087606 0.000000 25 H 2.156073 1.087318 2.155740 2.460388 0.000000 26 H 1.087072 2.157413 3.405078 4.290587 2.487010 27 H 2.157423 3.399937 3.871826 4.959252 4.301193 28 H 3.394075 3.871245 3.398530 4.311029 4.958562 29 C 9.548787 9.083260 7.787157 7.647420 9.847254 30 H 10.220662 9.822578 8.576376 8.483549 10.597885 31 H 10.042992 9.441205 8.102672 7.817922 10.123009 32 H 9.683827 9.290597 7.988613 7.914036 10.110202 33 H 8.123122 7.590556 6.380400 6.219921 8.273971 34 H 7.409978 7.146408 5.912612 6.041370 8.051930 26 27 28 29 30 26 H 0.000000 27 H 2.487800 0.000000 28 H 4.289399 2.458228 0.000000 29 C 10.602164 9.418036 7.088145 0.000000 30 H 11.247744 9.983710 7.704265 1.098892 0.000000 31 H 11.106434 10.108443 7.802117 1.098953 1.760364 32 H 10.746673 9.407107 6.994255 1.095747 1.773952 33 H 9.130061 8.245138 6.185129 2.206960 2.575128 34 H 8.464803 7.044356 4.612965 2.709214 3.477553 31 32 33 34 31 H 0.000000 32 H 1.774047 0.000000 33 H 2.579440 3.108755 0.000000 34 H 3.481946 2.395848 3.056481 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2729714 0.2938102 0.2876941 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.8870037228 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001135 0.005575 0.000628 Rot= 1.000000 -0.000481 -0.000178 -0.000393 Ang= -0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943131733 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001006943 0.000673484 0.001062168 2 6 0.001510931 -0.000546557 -0.001532246 3 6 -0.000377293 -0.001392351 0.000148049 4 1 -0.000127457 0.001535174 0.000359339 5 6 -0.000023761 -0.000209004 -0.000002071 6 1 -0.000025275 0.000020163 0.000031781 7 1 0.000008196 0.000007295 -0.000002509 8 1 0.000010030 0.000002928 0.000014762 9 14 -0.000023207 -0.000000906 -0.000019498 10 6 -0.000016705 0.000001405 -0.000017812 11 1 -0.000007630 -0.000001463 0.000014601 12 1 0.000009655 -0.000009645 0.000009823 13 1 0.000023392 0.000012300 -0.000005489 14 6 0.000052780 -0.000013536 -0.000014684 15 1 -0.000009748 0.000015208 -0.000002712 16 1 -0.000016622 -0.000008285 0.000005865 17 1 0.000003115 0.000003778 0.000013745 18 6 0.000003869 -0.000003460 0.000019420 19 6 -0.000030344 0.000003524 -0.000007694 20 6 0.000017589 -0.000011349 0.000014139 21 6 0.000014018 0.000028827 -0.000014077 22 6 -0.000021457 -0.000025457 -0.000010624 23 6 0.000006056 0.000015345 0.000016302 24 1 0.000012036 0.000001496 -0.000005604 25 1 0.000003561 -0.000001626 -0.000001063 26 1 0.000001134 -0.000005871 -0.000001121 27 1 0.000000137 -0.000005873 -0.000006709 28 1 0.000005890 -0.000000310 -0.000015311 29 6 0.000002914 -0.000020868 -0.000037708 30 1 -0.000008680 0.000007489 0.000011171 31 1 -0.000005363 0.000000619 0.000011526 32 1 0.000008578 0.000003920 0.000014325 33 1 0.000052804 -0.000024195 0.000009365 34 1 -0.000046201 -0.000052203 -0.000059448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535174 RMS 0.000345899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001205419 RMS 0.000148072 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 26 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-04 DEPred=-1.45D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.1467D+00 3.8484D-01 Trust test= 9.91D-01 RLast= 1.28D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00108 0.00181 0.00227 0.00257 Eigenvalues --- 0.00336 0.01241 0.01277 0.01960 0.02019 Eigenvalues --- 0.02089 0.02135 0.02146 0.02311 0.02386 Eigenvalues --- 0.02491 0.02638 0.02736 0.02955 0.03109 Eigenvalues --- 0.03154 0.03557 0.03789 0.04051 0.04376 Eigenvalues --- 0.05143 0.05332 0.05369 0.05428 0.05487 Eigenvalues --- 0.07107 0.07144 0.08272 0.08905 0.11968 Eigenvalues --- 0.12141 0.12578 0.13088 0.13395 0.14161 Eigenvalues --- 0.14387 0.14605 0.15198 0.15232 0.15743 Eigenvalues --- 0.15912 0.15995 0.16007 0.16021 0.16081 Eigenvalues --- 0.16123 0.16232 0.16451 0.16720 0.17041 Eigenvalues --- 0.17470 0.17981 0.18974 0.19704 0.19759 Eigenvalues --- 0.19896 0.20953 0.21976 0.22014 0.23464 Eigenvalues --- 0.28138 0.32319 0.33020 0.33713 0.33859 Eigenvalues --- 0.33878 0.33958 0.33999 0.34055 0.34063 Eigenvalues --- 0.34116 0.34126 0.34261 0.34439 0.34522 Eigenvalues --- 0.34630 0.34934 0.35118 0.35124 0.35128 Eigenvalues --- 0.35152 0.35247 0.36212 0.41043 0.41377 Eigenvalues --- 0.43250 0.45584 0.45882 0.46358 0.59684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.10004786D-06 EMin= 9.35369537D-04 Quartic linear search produced a step of 0.00579. Iteration 1 RMS(Cart)= 0.00152509 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53017 -0.00005 0.00000 -0.00003 -0.00003 2.53014 R2 2.84104 0.00000 0.00000 0.00004 0.00004 2.84108 R3 2.05904 0.00002 0.00000 0.00000 0.00000 2.05903 R4 2.84909 0.00004 -0.00001 0.00019 0.00018 2.84927 R5 2.06483 -0.00002 0.00000 -0.00010 -0.00010 2.06473 R6 2.08565 -0.00003 0.00000 -0.00011 -0.00011 2.08554 R7 2.90682 0.00018 -0.00001 0.00069 0.00068 2.90750 R8 3.63857 -0.00002 0.00001 -0.00015 -0.00014 3.63843 R9 2.07404 -0.00004 0.00000 -0.00010 -0.00010 2.07394 R10 2.06915 0.00000 0.00000 -0.00002 -0.00002 2.06914 R11 2.07207 0.00000 0.00000 -0.00003 -0.00003 2.07204 R12 3.57552 -0.00001 0.00000 -0.00006 -0.00006 3.57546 R13 3.58288 0.00000 0.00000 -0.00003 -0.00003 3.58285 R14 3.58238 0.00000 0.00000 0.00009 0.00009 3.58246 R15 2.07174 0.00001 0.00000 0.00000 0.00000 2.07175 R16 2.07144 -0.00001 0.00000 -0.00005 -0.00005 2.07140 R17 2.07111 -0.00001 0.00000 -0.00002 -0.00002 2.07109 R18 2.07184 0.00001 0.00000 0.00002 0.00002 2.07186 R19 2.07256 -0.00002 0.00000 -0.00006 -0.00006 2.07250 R20 2.07139 -0.00001 0.00000 -0.00001 -0.00001 2.07138 R21 2.66201 -0.00001 0.00000 -0.00002 -0.00002 2.66200 R22 2.65800 0.00000 0.00000 -0.00002 -0.00002 2.65798 R23 2.63621 0.00001 0.00000 0.00004 0.00004 2.63625 R24 2.05790 0.00001 0.00000 0.00004 0.00004 2.05794 R25 2.63922 -0.00001 0.00000 -0.00002 -0.00002 2.63920 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63630 0.00002 0.00000 0.00004 0.00004 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63984 -0.00001 0.00000 -0.00004 -0.00004 2.63980 R30 2.05473 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05528 -0.00001 0.00000 -0.00003 -0.00003 2.05525 R32 2.07660 -0.00001 0.00000 -0.00005 -0.00005 2.07656 R33 2.07672 0.00001 0.00000 0.00002 0.00002 2.07674 R34 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 A1 2.17506 0.00001 0.00000 0.00006 0.00006 2.17512 A2 2.08795 -0.00005 0.00000 -0.00022 -0.00022 2.08773 A3 2.02017 0.00003 0.00000 0.00015 0.00015 2.02033 A4 2.22518 -0.00019 0.00000 -0.00087 -0.00087 2.22431 A5 2.04905 0.00002 0.00001 -0.00014 -0.00014 2.04891 A6 2.00877 0.00018 -0.00001 0.00102 0.00101 2.00978 A7 1.87000 0.00002 0.00001 0.00045 0.00046 1.87046 A8 1.99482 0.00006 -0.00004 -0.00025 -0.00028 1.99454 A9 1.92948 -0.00009 0.00003 0.00042 0.00045 1.92992 A10 1.87202 0.00042 -0.00014 -0.00011 -0.00025 1.87178 A11 1.83736 -0.00047 0.00015 -0.00056 -0.00041 1.83696 A12 1.95037 0.00003 0.00000 0.00002 0.00002 1.95039 A13 1.93939 0.00002 -0.00001 0.00005 0.00004 1.93943 A14 1.93660 -0.00002 0.00000 -0.00030 -0.00030 1.93631 A15 1.95194 0.00001 0.00001 0.00010 0.00011 1.95205 A16 1.88257 0.00000 0.00001 0.00006 0.00007 1.88264 A17 1.87227 -0.00001 0.00000 0.00007 0.00006 1.87233 A18 1.87788 0.00000 -0.00001 0.00004 0.00003 1.87790 A19 1.91878 -0.00001 0.00000 0.00008 0.00008 1.91887 A20 1.91512 0.00000 0.00000 -0.00007 -0.00008 1.91504 A21 1.89694 -0.00001 0.00000 -0.00044 -0.00044 1.89650 A22 1.91048 0.00002 0.00000 0.00061 0.00061 1.91109 A23 1.92499 0.00000 0.00000 -0.00002 -0.00002 1.92497 A24 1.89735 -0.00001 0.00000 -0.00017 -0.00017 1.89718 A25 1.94662 0.00002 -0.00001 0.00036 0.00036 1.94698 A26 1.91774 0.00001 0.00000 0.00026 0.00026 1.91800 A27 1.96162 -0.00004 0.00001 -0.00070 -0.00070 1.96092 A28 1.87973 0.00000 0.00000 0.00016 0.00016 1.87989 A29 1.88058 0.00000 0.00000 -0.00008 -0.00008 1.88050 A30 1.87421 0.00001 0.00000 0.00001 0.00002 1.87423 A31 1.92789 0.00002 0.00000 0.00017 0.00017 1.92807 A32 1.95236 -0.00001 0.00000 -0.00012 -0.00012 1.95224 A33 1.94807 0.00000 -0.00001 0.00003 0.00002 1.94810 A34 1.87355 0.00000 0.00000 0.00011 0.00010 1.87365 A35 1.87922 -0.00001 0.00000 -0.00014 -0.00014 1.87908 A36 1.87940 0.00000 0.00000 -0.00005 -0.00005 1.87935 A37 2.10267 -0.00004 0.00000 -0.00032 -0.00031 2.10236 A38 2.13435 0.00003 0.00000 0.00029 0.00029 2.13464 A39 2.04616 0.00001 0.00000 0.00002 0.00002 2.04618 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09193 0.00000 0.00000 0.00003 0.00003 2.09196 A42 2.06854 0.00000 0.00000 -0.00003 -0.00003 2.06852 A43 2.09363 -0.00001 0.00000 -0.00002 -0.00002 2.09361 A44 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09393 A45 2.09561 0.00001 0.00000 0.00004 0.00004 2.09565 A46 2.08756 0.00000 0.00000 0.00001 0.00001 2.08757 A47 2.09743 0.00000 0.00000 0.00003 0.00003 2.09746 A48 2.09819 0.00000 0.00000 -0.00003 -0.00003 2.09815 A49 2.09520 0.00000 0.00000 0.00001 0.00001 2.09521 A50 2.09565 0.00000 0.00000 -0.00002 -0.00002 2.09563 A51 2.09234 0.00000 0.00000 0.00002 0.00002 2.09235 A52 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A53 2.09100 0.00000 0.00000 -0.00001 -0.00001 2.09099 A54 2.07108 0.00000 0.00000 0.00002 0.00002 2.07110 A55 1.94340 0.00001 0.00000 0.00007 0.00007 1.94347 A56 1.94620 -0.00001 0.00000 -0.00005 -0.00005 1.94614 A57 1.94735 -0.00002 0.00000 -0.00015 -0.00015 1.94720 A58 1.85776 0.00000 0.00000 0.00005 0.00004 1.85781 A59 1.88256 0.00001 0.00000 0.00008 0.00008 1.88264 A60 1.88263 0.00001 0.00000 0.00002 0.00001 1.88264 D1 -3.13553 -0.00031 0.00007 -0.00016 -0.00009 -3.13563 D2 -0.01591 0.00030 -0.00009 -0.00011 -0.00020 -0.01611 D3 0.00770 -0.00033 0.00004 -0.00085 -0.00081 0.00689 D4 3.12733 0.00028 -0.00011 -0.00080 -0.00091 3.12641 D5 2.10985 -0.00001 -0.00002 -0.00005 -0.00006 2.10978 D6 -2.10112 0.00000 -0.00002 0.00002 0.00000 -2.10111 D7 0.00538 -0.00001 -0.00002 -0.00010 -0.00012 0.00526 D8 -1.03333 0.00001 0.00001 0.00062 0.00063 -1.03270 D9 1.03889 0.00001 0.00001 0.00069 0.00070 1.03959 D10 -3.13780 0.00001 0.00001 0.00057 0.00058 -3.13722 D11 2.18166 0.00121 0.00000 0.00000 0.00000 2.18166 D12 0.11032 0.00063 0.00019 -0.00002 0.00017 0.11049 D13 -2.10823 0.00062 0.00020 -0.00020 0.00000 -2.10823 D14 -0.93840 0.00061 0.00015 -0.00004 0.00011 -0.93828 D15 -3.00974 0.00003 0.00034 -0.00006 0.00028 -3.00946 D16 1.05490 0.00002 0.00035 -0.00024 0.00011 1.05501 D17 0.98648 0.00013 -0.00014 -0.00191 -0.00205 0.98443 D18 3.08097 0.00013 -0.00013 -0.00200 -0.00213 3.07883 D19 -1.10526 0.00012 -0.00013 -0.00210 -0.00223 -1.10749 D20 -1.08371 -0.00022 -0.00003 -0.00226 -0.00228 -1.08599 D21 1.01078 -0.00022 -0.00002 -0.00235 -0.00237 1.00841 D22 3.10774 -0.00023 -0.00002 -0.00244 -0.00246 3.10527 D23 -3.08896 0.00007 -0.00013 -0.00153 -0.00166 -3.09062 D24 -0.99448 0.00008 -0.00012 -0.00162 -0.00174 -0.99622 D25 1.10248 0.00007 -0.00013 -0.00171 -0.00184 1.10065 D26 1.18336 0.00011 -0.00001 0.00049 0.00048 1.18384 D27 -0.91869 0.00009 0.00000 -0.00027 -0.00028 -0.91897 D28 -2.99132 0.00010 -0.00001 0.00023 0.00023 -2.99109 D29 -3.08599 -0.00017 0.00010 0.00091 0.00101 -3.08498 D30 1.09514 -0.00019 0.00010 0.00015 0.00025 1.09539 D31 -0.97748 -0.00017 0.00010 0.00066 0.00076 -0.97673 D32 -1.05953 0.00008 0.00002 0.00046 0.00048 -1.05905 D33 3.12160 0.00006 0.00003 -0.00030 -0.00027 3.12133 D34 1.04897 0.00008 0.00002 0.00021 0.00023 1.04921 D35 -3.07245 -0.00001 0.00002 0.00177 0.00179 -3.07066 D36 -0.98930 0.00000 0.00002 0.00237 0.00239 -0.98691 D37 1.09656 -0.00001 0.00002 0.00211 0.00214 1.09870 D38 -0.96760 0.00000 0.00002 0.00212 0.00214 -0.96546 D39 1.11556 0.00001 0.00001 0.00272 0.00273 1.11829 D40 -3.08177 0.00000 0.00002 0.00246 0.00248 -3.07929 D41 1.11920 0.00000 0.00002 0.00228 0.00230 1.12150 D42 -3.08083 0.00002 0.00001 0.00288 0.00289 -3.07793 D43 -0.99496 0.00001 0.00002 0.00262 0.00264 -0.99232 D44 -3.08010 0.00000 -0.00002 0.00170 0.00168 -3.07841 D45 -0.99425 0.00001 -0.00002 0.00187 0.00185 -0.99239 D46 1.11291 0.00001 -0.00002 0.00175 0.00173 1.11464 D47 1.09601 0.00000 -0.00002 0.00126 0.00125 1.09725 D48 -3.10133 0.00001 -0.00002 0.00143 0.00142 -3.09992 D49 -0.99417 0.00000 -0.00002 0.00131 0.00129 -0.99288 D50 -1.00772 -0.00001 -0.00002 0.00103 0.00101 -1.00671 D51 1.07813 0.00000 -0.00001 0.00120 0.00118 1.07931 D52 -3.09790 -0.00001 -0.00002 0.00107 0.00105 -3.09685 D53 1.08047 0.00000 0.00000 -0.00111 -0.00111 1.07936 D54 -2.06183 0.00000 0.00000 -0.00065 -0.00065 -2.06248 D55 -3.09804 -0.00002 0.00000 -0.00130 -0.00129 -3.09934 D56 0.04284 -0.00001 0.00000 -0.00084 -0.00084 0.04200 D57 -1.00330 0.00001 0.00000 -0.00067 -0.00067 -1.00397 D58 2.13758 0.00001 0.00000 -0.00021 -0.00021 2.13737 D59 3.14147 0.00001 0.00000 0.00051 0.00051 -3.14120 D60 0.00194 0.00000 0.00000 0.00021 0.00021 0.00215 D61 0.00055 0.00000 0.00000 0.00008 0.00008 0.00063 D62 -3.13898 0.00000 0.00000 -0.00022 -0.00022 -3.13920 D63 -3.14018 -0.00001 0.00000 -0.00058 -0.00058 -3.14075 D64 -0.00089 0.00000 0.00000 -0.00027 -0.00027 -0.00116 D65 0.00073 0.00000 0.00000 -0.00014 -0.00013 0.00060 D66 3.14002 0.00000 0.00000 0.00017 0.00017 3.14019 D67 -0.00088 0.00000 0.00000 -0.00001 -0.00001 -0.00090 D68 -3.14125 0.00000 0.00000 -0.00021 -0.00021 -3.14146 D69 3.13868 0.00000 0.00000 0.00028 0.00028 3.13896 D70 -0.00169 0.00000 0.00000 0.00009 0.00009 -0.00160 D71 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D72 -3.14074 0.00000 0.00000 -0.00019 -0.00019 -3.14093 D73 3.14029 0.00001 0.00000 0.00020 0.00020 3.14049 D74 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00037 D75 0.00133 -0.00001 0.00000 -0.00006 -0.00006 0.00127 D76 -3.14046 -0.00001 0.00000 -0.00013 -0.00012 -3.14058 D77 -3.14119 0.00000 0.00000 0.00013 0.00013 -3.14106 D78 0.00021 0.00000 0.00000 0.00006 0.00006 0.00027 D79 -0.00168 0.00001 0.00000 0.00013 0.00013 -0.00155 D80 -3.14099 0.00000 0.00000 -0.00018 -0.00018 -3.14117 D81 3.14010 0.00001 0.00000 0.00020 0.00019 3.14030 D82 0.00079 0.00000 0.00000 -0.00011 -0.00011 0.00068 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004979 0.001800 NO RMS Displacement 0.001525 0.001200 NO Predicted change in Energy=-5.604457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483990 -0.466202 0.508208 2 6 0 0.448784 0.423249 0.870752 3 6 0 1.468882 0.284349 1.972333 4 1 0 2.461811 0.448616 1.519475 5 6 0 1.495309 -1.102073 2.638947 6 1 0 1.664580 -1.893908 1.898131 7 1 0 2.295127 -1.162778 3.384267 8 1 0 0.550566 -1.328372 3.147385 9 14 0 1.263122 1.694607 3.266900 10 6 0 -0.368269 1.480222 4.200957 11 1 0 -0.546622 2.309419 4.895611 12 1 0 -1.203527 1.453956 3.491615 13 1 0 -0.399037 0.548794 4.777722 14 6 0 1.273762 3.375251 2.389408 15 1 0 1.221891 4.190135 3.121066 16 1 0 2.186947 3.522376 1.800138 17 1 0 0.419200 3.482189 1.711336 18 6 0 2.724578 1.629193 4.472621 19 6 0 4.041481 1.817402 4.009275 20 6 0 5.134664 1.773797 4.874832 21 6 0 4.936420 1.539916 6.237367 22 6 0 3.642343 1.351270 6.723219 23 6 0 2.553682 1.395170 5.848989 24 1 0 1.554635 1.245544 6.251938 25 1 0 3.479286 1.169597 7.782782 26 1 0 5.785635 1.505820 6.915155 27 1 0 6.139918 1.922857 4.488229 28 1 0 4.222748 2.003845 2.951760 29 6 0 -1.468611 -0.263854 -0.609778 30 1 0 -1.371627 -1.046587 -1.374912 31 1 0 -2.504995 -0.309991 -0.247151 32 1 0 -1.327030 0.705501 -1.100661 33 1 0 -0.561516 -1.413010 1.041833 34 1 0 0.503729 1.354331 0.301664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338892 0.000000 3 C 2.553566 1.507770 0.000000 4 H 3.246121 2.115127 1.103618 0.000000 5 C 2.976912 2.558971 1.538584 2.142891 0.000000 6 H 2.930287 2.811206 2.188289 2.503273 1.097481 7 H 4.059610 3.498888 2.184129 2.470187 1.094941 8 H 2.962921 2.874298 2.196570 3.075815 1.096476 9 Si 3.915595 2.832141 1.925375 2.458220 2.875701 10 C 4.175926 3.588179 3.126020 4.032854 3.546977 11 H 5.192042 4.554992 4.087629 4.889944 4.571684 12 H 3.620147 3.265182 3.289068 4.281910 3.813666 13 H 4.389326 3.999872 3.380718 4.337126 3.299737 14 C 4.624432 3.420704 3.125011 3.276192 4.489742 15 H 5.605224 4.455450 4.078695 4.254581 5.321152 16 H 4.971091 3.672813 3.321157 3.098762 4.750526 17 H 4.225289 3.172471 3.375816 3.662191 4.799368 18 C 5.513816 4.427978 3.104322 3.191219 3.511876 19 C 6.160537 4.970056 3.621830 3.250852 4.109030 20 C 7.460180 6.309842 4.907231 4.489841 5.149245 21 C 8.138097 7.084234 5.638332 5.438118 5.636486 22 C 7.678294 6.731375 5.332277 5.411783 5.225890 23 C 6.419977 5.491636 4.176024 4.432730 4.202469 24 H 6.330601 5.554839 4.387057 4.884083 4.309122 25 H 8.444100 7.584005 6.211820 6.386241 5.962859 26 H 9.178564 8.135646 6.675166 6.424861 6.594995 27 H 8.088531 6.908253 5.552749 4.951298 5.843153 28 H 5.850254 4.590390 3.391124 2.751559 4.145299 29 C 1.503434 2.518032 3.949264 4.526538 4.476790 30 H 2.161223 3.243043 4.587367 5.030742 4.932897 31 H 2.163199 3.242247 4.590321 5.325939 4.995938 32 H 2.161495 2.668268 4.175857 4.613721 5.021712 33 H 1.089592 2.102813 2.805241 3.582500 2.622592 34 H 2.081488 1.092609 2.206245 2.477392 3.532711 6 7 8 9 10 6 H 0.000000 7 H 1.772214 0.000000 8 H 1.766775 1.768341 0.000000 9 Si 3.861624 3.040306 3.108122 0.000000 10 C 4.562920 3.840066 3.137271 1.892052 0.000000 11 H 5.616250 4.734538 4.182539 2.511148 1.096321 12 H 4.687582 4.370286 3.307066 2.488528 1.096135 13 H 4.303179 3.482773 2.661484 2.521556 1.095976 14 C 5.306423 4.756747 4.818880 1.895961 3.093397 15 H 6.221505 5.465783 5.559252 2.500125 3.322409 16 H 5.442298 4.946902 5.293635 2.519044 4.057518 17 H 5.521620 5.281432 5.022050 2.515439 3.290317 18 C 4.490416 3.027217 3.902534 1.895757 3.108327 19 C 4.886759 3.510251 4.777577 2.878451 4.426774 20 C 5.861254 4.348360 5.798404 4.192918 5.551808 21 C 6.428457 4.735099 6.083649 4.726598 5.682452 22 C 6.142004 4.391359 5.433798 4.210073 4.739562 23 C 5.217070 3.561573 4.327680 2.902136 3.355748 24 H 5.368789 3.817313 4.155894 3.032671 2.821198 25 H 6.878033 5.117532 6.025293 5.057688 5.265894 26 H 7.328832 5.636686 7.045189 5.813650 6.725924 27 H 6.426893 5.051960 6.603727 5.032582 6.529544 28 H 4.779837 3.732330 4.962546 2.992378 4.786660 29 C 4.331693 5.561131 4.396196 5.130942 5.234092 30 H 4.544152 6.009025 4.921930 6.000206 6.203371 31 H 4.949383 6.079113 4.679362 5.528623 5.249393 32 H 4.969850 6.060121 5.070295 5.173278 5.443029 33 H 2.433108 3.702705 2.382696 4.235271 4.288147 34 H 3.800965 4.364331 3.911166 3.079787 3.997589 11 12 13 14 15 11 H 0.000000 12 H 1.770465 0.000000 13 H 1.770729 1.766521 0.000000 14 C 3.275797 3.323130 4.060930 0.000000 15 H 3.132689 3.675137 4.316397 1.096380 0.000000 16 H 4.304140 4.316801 4.939181 1.096719 1.766943 17 H 3.528145 3.149026 4.321694 1.096126 1.769982 18 C 3.367844 4.052541 3.319234 3.081130 3.262390 19 C 4.698762 5.283009 4.681675 3.565268 3.790629 20 C 5.706517 6.495249 5.668502 4.862978 4.921807 21 C 5.697034 6.726477 5.619607 5.620526 5.525642 22 C 4.669650 5.825485 4.556499 5.337471 5.185870 23 C 3.369965 4.435909 3.253077 4.186599 4.126386 24 H 2.717855 3.907721 2.544722 4.419692 4.310881 25 H 5.083590 6.357965 4.945419 6.230387 5.995922 26 H 6.694909 7.782782 6.613220 6.658390 6.513710 27 H 6.710082 7.425584 6.688033 5.494904 5.585398 28 H 5.159343 5.480720 5.178050 3.300532 3.716675 29 C 6.146633 4.454499 5.552435 5.455163 6.402813 30 H 7.159809 5.473944 6.430092 6.381288 7.373155 31 H 6.094631 4.334016 5.515607 5.900123 6.744308 32 H 6.255946 4.654507 5.953244 5.106101 6.038431 33 H 5.358013 3.825324 4.222789 5.302042 6.236905 34 H 4.808303 3.619453 4.636699 3.005951 4.062828 16 17 18 19 20 16 H 0.000000 17 H 1.770433 0.000000 18 C 3.318939 4.046363 0.000000 19 C 3.350600 4.601409 1.408668 0.000000 20 C 4.604380 5.929749 2.447693 1.395041 0.000000 21 C 5.583794 6.683013 2.830998 2.417087 1.396604 22 C 5.573922 6.328384 2.446370 2.782460 2.412900 23 C 4.588322 5.102140 1.406542 2.403409 2.784566 24 H 5.040070 5.187375 2.163775 3.397199 3.871961 25 H 6.557266 7.181550 3.426073 3.869763 3.400221 26 H 6.571183 7.732036 3.918069 3.403423 2.158353 27 H 5.040860 6.547463 3.427978 2.154984 1.087297 28 H 2.788666 4.265106 2.167463 1.089016 2.140729 29 C 5.788465 4.794188 6.855453 7.485211 8.822483 30 H 6.604530 5.765571 7.624457 8.154364 9.452286 31 H 6.394744 5.173704 7.306512 8.093165 9.430869 32 H 5.357000 4.320491 6.951993 7.494577 8.865736 33 H 5.699747 5.037163 5.641252 6.358370 7.569287 34 H 3.127150 2.553841 4.733350 5.145532 6.521915 21 22 23 24 25 21 C 0.000000 22 C 1.395089 0.000000 23 C 2.418518 1.396921 0.000000 24 H 3.394604 2.142851 1.087589 0.000000 25 H 2.156080 1.087320 2.155732 2.460393 0.000000 26 H 1.087071 2.157411 3.405066 4.290566 2.486980 27 H 2.157437 3.399967 3.871848 4.959258 4.301214 28 H 3.394079 3.871257 3.398559 4.311035 4.958576 29 C 9.547848 9.083134 7.787610 7.648624 9.847412 30 H 10.219015 9.821881 8.576420 8.484440 10.597462 31 H 10.042201 9.441166 8.103130 7.819108 10.123271 32 H 9.683683 9.291113 7.989568 7.915577 10.110965 33 H 8.120385 7.588928 6.379583 6.220226 8.272747 34 H 7.410517 7.147537 5.914118 6.043344 8.053272 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289422 2.458218 0.000000 29 C 10.600964 9.416002 7.086506 0.000000 30 H 11.245728 9.980849 7.702095 1.098867 0.000000 31 H 11.105419 10.106630 7.800603 1.098963 1.760382 32 H 10.746339 9.406007 6.993415 1.095746 1.773983 33 H 9.126983 8.241049 6.181578 2.207079 2.575112 34 H 8.465207 7.043946 4.612589 2.709128 3.477395 31 32 33 34 31 H 0.000000 32 H 1.774064 0.000000 33 H 2.579776 3.108758 0.000000 34 H 3.481894 2.395658 3.056268 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2723996 0.2938732 0.2877243 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.8961043847 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000221 0.000630 -0.000128 Rot= 1.000000 -0.000021 0.000007 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943132317 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001014507 0.000640823 0.000995711 2 6 0.001518393 -0.000643672 -0.001461776 3 6 -0.000405277 -0.001507907 0.000169512 4 1 -0.000114947 0.001531955 0.000303214 5 6 -0.000002812 -0.000032707 -0.000020062 6 1 -0.000007470 0.000012291 0.000010158 7 1 0.000001988 0.000004925 0.000004595 8 1 -0.000002697 0.000002771 0.000007260 9 14 0.000008267 0.000007776 0.000005382 10 6 0.000001717 -0.000007578 -0.000002176 11 1 -0.000000979 0.000001637 0.000002748 12 1 -0.000000313 0.000000911 -0.000000324 13 1 0.000000764 0.000001125 0.000002069 14 6 0.000005167 -0.000005411 -0.000009194 15 1 0.000000755 0.000003611 -0.000002027 16 1 0.000001637 -0.000000429 0.000003421 17 1 -0.000003268 -0.000004705 -0.000001950 18 6 -0.000000685 -0.000002833 -0.000006216 19 6 -0.000005577 -0.000005917 -0.000005353 20 6 0.000006753 -0.000012809 0.000004019 21 6 0.000003625 0.000019349 -0.000004302 22 6 0.000000884 -0.000015016 -0.000004167 23 6 0.000003046 0.000002502 0.000001276 24 1 -0.000000616 0.000006359 0.000000026 25 1 0.000002626 0.000001434 -0.000001846 26 1 0.000002600 -0.000001299 -0.000002058 27 1 0.000000793 -0.000000850 -0.000003119 28 1 0.000000681 0.000005831 0.000001498 29 6 0.000008996 -0.000004095 0.000000367 30 1 -0.000005897 -0.000000708 0.000002549 31 1 -0.000001005 0.000000881 0.000003740 32 1 -0.000000689 0.000002282 0.000004033 33 1 0.000003111 -0.000006133 0.000010234 34 1 -0.000005065 0.000005608 -0.000007241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531955 RMS 0.000345995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001218668 RMS 0.000146965 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 26 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.84D-07 DEPred=-5.60D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.12D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00095 0.00109 0.00180 0.00227 0.00257 Eigenvalues --- 0.00328 0.01242 0.01272 0.01954 0.02020 Eigenvalues --- 0.02089 0.02135 0.02146 0.02368 0.02397 Eigenvalues --- 0.02491 0.02637 0.02727 0.02962 0.03020 Eigenvalues --- 0.03213 0.03569 0.03771 0.04049 0.04425 Eigenvalues --- 0.05147 0.05331 0.05348 0.05406 0.05494 Eigenvalues --- 0.07098 0.07145 0.08240 0.08876 0.11898 Eigenvalues --- 0.12143 0.12574 0.13066 0.13381 0.14167 Eigenvalues --- 0.14388 0.14533 0.15089 0.15252 0.15742 Eigenvalues --- 0.15911 0.15993 0.16007 0.16011 0.16083 Eigenvalues --- 0.16131 0.16229 0.16428 0.16672 0.17036 Eigenvalues --- 0.17336 0.17993 0.18970 0.19708 0.19730 Eigenvalues --- 0.19891 0.21080 0.21974 0.22015 0.23468 Eigenvalues --- 0.27927 0.32318 0.33054 0.33711 0.33843 Eigenvalues --- 0.33880 0.33959 0.34000 0.34007 0.34064 Eigenvalues --- 0.34074 0.34151 0.34271 0.34446 0.34510 Eigenvalues --- 0.34628 0.34942 0.35119 0.35124 0.35129 Eigenvalues --- 0.35152 0.35271 0.36138 0.41043 0.41377 Eigenvalues --- 0.43246 0.45585 0.45872 0.46361 0.59691 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.28419045D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04620 -0.04620 Iteration 1 RMS(Cart)= 0.00036835 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53014 0.00000 0.00000 0.00001 0.00001 2.53014 R2 2.84108 -0.00001 0.00000 -0.00002 -0.00002 2.84106 R3 2.05903 0.00001 0.00000 0.00002 0.00002 2.05905 R4 2.84927 -0.00001 0.00001 -0.00002 -0.00001 2.84927 R5 2.06473 0.00001 0.00000 0.00002 0.00002 2.06475 R6 2.08554 0.00000 -0.00001 0.00000 0.00000 2.08553 R7 2.90750 0.00001 0.00003 0.00003 0.00006 2.90756 R8 3.63843 -0.00001 -0.00001 -0.00004 -0.00005 3.63839 R9 2.07394 -0.00002 0.00000 -0.00005 -0.00005 2.07389 R10 2.06914 0.00000 0.00000 0.00002 0.00002 2.06916 R11 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R12 3.57546 0.00000 0.00000 0.00002 0.00001 3.57547 R13 3.58285 0.00000 0.00000 -0.00002 -0.00002 3.58282 R14 3.58246 0.00000 0.00000 -0.00003 -0.00003 3.58244 R15 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R16 2.07140 0.00000 0.00000 0.00001 0.00000 2.07140 R17 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 R18 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R19 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R20 2.07138 0.00000 0.00000 0.00001 0.00001 2.07139 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66199 R22 2.65798 0.00000 0.00000 0.00000 0.00000 2.65798 R23 2.63625 0.00001 0.00000 0.00001 0.00001 2.63625 R24 2.05794 0.00000 0.00000 -0.00001 -0.00001 2.05794 R25 2.63920 -0.00001 0.00000 -0.00001 -0.00001 2.63919 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63980 0.00000 0.00000 0.00000 0.00000 2.63980 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05525 0.00000 0.00000 0.00001 0.00000 2.05525 R32 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 R33 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 R34 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 A1 2.17512 0.00000 0.00000 -0.00002 -0.00002 2.17511 A2 2.08773 -0.00001 -0.00001 -0.00003 -0.00004 2.08769 A3 2.02033 0.00001 0.00001 0.00005 0.00006 2.02039 A4 2.22431 -0.00001 -0.00004 -0.00004 -0.00008 2.22423 A5 2.04891 0.00001 -0.00001 -0.00002 -0.00003 2.04889 A6 2.00978 0.00001 0.00005 0.00006 0.00011 2.00988 A7 1.87046 0.00000 0.00002 0.00004 0.00006 1.87052 A8 1.99454 0.00013 -0.00001 -0.00006 -0.00007 1.99447 A9 1.92992 -0.00015 0.00002 -0.00008 -0.00006 1.92986 A10 1.87178 0.00041 -0.00001 -0.00001 -0.00002 1.87175 A11 1.83696 -0.00043 -0.00002 0.00010 0.00008 1.83704 A12 1.95039 0.00002 0.00000 0.00002 0.00003 1.95041 A13 1.93943 0.00000 0.00000 0.00001 0.00001 1.93944 A14 1.93631 -0.00001 -0.00001 -0.00005 -0.00006 1.93624 A15 1.95205 0.00000 0.00000 -0.00001 -0.00001 1.95204 A16 1.88264 0.00001 0.00000 0.00004 0.00004 1.88268 A17 1.87233 0.00000 0.00000 0.00004 0.00004 1.87238 A18 1.87790 0.00000 0.00000 -0.00002 -0.00002 1.87788 A19 1.91887 -0.00001 0.00000 -0.00016 -0.00016 1.91871 A20 1.91504 -0.00001 0.00000 -0.00013 -0.00014 1.91491 A21 1.89650 0.00001 -0.00002 0.00007 0.00005 1.89655 A22 1.91109 0.00001 0.00003 0.00010 0.00013 1.91122 A23 1.92497 0.00000 0.00000 0.00004 0.00004 1.92501 A24 1.89718 0.00000 -0.00001 0.00008 0.00007 1.89725 A25 1.94698 0.00000 0.00002 0.00003 0.00005 1.94703 A26 1.91800 0.00000 0.00001 -0.00005 -0.00004 1.91796 A27 1.96092 0.00000 -0.00003 0.00002 -0.00001 1.96091 A28 1.87989 0.00000 0.00001 -0.00001 -0.00001 1.87988 A29 1.88050 0.00000 0.00000 -0.00001 -0.00002 1.88048 A30 1.87423 0.00000 0.00000 0.00002 0.00002 1.87425 A31 1.92807 0.00001 0.00001 0.00010 0.00011 1.92817 A32 1.95224 0.00000 -0.00001 -0.00006 -0.00007 1.95218 A33 1.94810 -0.00001 0.00000 -0.00005 -0.00005 1.94804 A34 1.87365 0.00000 0.00000 -0.00003 -0.00002 1.87363 A35 1.87908 0.00000 -0.00001 0.00002 0.00002 1.87910 A36 1.87935 0.00000 0.00000 0.00002 0.00002 1.87937 A37 2.10236 0.00000 -0.00001 0.00003 0.00002 2.10237 A38 2.13464 0.00000 0.00001 -0.00003 -0.00001 2.13463 A39 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09196 0.00000 0.00000 0.00000 0.00000 2.09197 A42 2.06852 0.00000 0.00000 -0.00001 -0.00001 2.06851 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A45 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A46 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09815 0.00000 0.00000 0.00001 0.00000 2.09816 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09235 0.00000 0.00000 -0.00001 0.00000 2.09235 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09099 0.00000 0.00000 -0.00001 -0.00001 2.09098 A54 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A55 1.94347 0.00000 0.00000 0.00003 0.00003 1.94350 A56 1.94614 0.00000 0.00000 -0.00001 -0.00002 1.94613 A57 1.94720 0.00000 -0.00001 -0.00004 -0.00004 1.94716 A58 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A59 1.88264 0.00000 0.00000 0.00003 0.00004 1.88267 A60 1.88264 0.00000 0.00000 -0.00001 -0.00001 1.88263 D1 -3.13563 -0.00031 0.00000 0.00010 0.00010 -3.13553 D2 -0.01611 0.00031 -0.00001 0.00002 0.00001 -0.01610 D3 0.00689 -0.00031 -0.00004 0.00011 0.00007 0.00696 D4 3.12641 0.00031 -0.00004 0.00002 -0.00002 3.12639 D5 2.10978 0.00000 0.00000 0.00013 0.00013 2.10991 D6 -2.10111 0.00000 0.00000 0.00014 0.00014 -2.10097 D7 0.00526 0.00000 -0.00001 0.00010 0.00009 0.00535 D8 -1.03270 0.00000 0.00003 0.00013 0.00016 -1.03255 D9 1.03959 0.00000 0.00003 0.00014 0.00017 1.03976 D10 -3.13722 0.00000 0.00003 0.00009 0.00012 -3.13710 D11 2.18166 0.00122 0.00000 0.00000 0.00000 2.18166 D12 0.11049 0.00063 0.00001 0.00002 0.00003 0.11052 D13 -2.10823 0.00063 0.00000 0.00010 0.00010 -2.10813 D14 -0.93828 0.00061 0.00001 0.00008 0.00009 -0.93819 D15 -3.00946 0.00002 0.00001 0.00011 0.00012 -3.00934 D16 1.05501 0.00002 0.00001 0.00019 0.00019 1.05521 D17 0.98443 0.00014 -0.00009 -0.00019 -0.00028 0.98415 D18 3.07883 0.00015 -0.00010 -0.00017 -0.00027 3.07857 D19 -1.10749 0.00014 -0.00010 -0.00023 -0.00034 -1.10783 D20 -1.08599 -0.00021 -0.00011 -0.00020 -0.00030 -1.08630 D21 1.00841 -0.00021 -0.00011 -0.00018 -0.00029 1.00813 D22 3.10527 -0.00021 -0.00011 -0.00024 -0.00036 3.10492 D23 -3.09062 0.00006 -0.00008 -0.00033 -0.00040 -3.09102 D24 -0.99622 0.00006 -0.00008 -0.00031 -0.00039 -0.99660 D25 1.10065 0.00006 -0.00008 -0.00037 -0.00046 1.10019 D26 1.18384 0.00013 0.00002 0.00009 0.00011 1.18395 D27 -0.91897 0.00013 -0.00001 0.00015 0.00013 -0.91884 D28 -2.99109 0.00013 0.00001 0.00009 0.00010 -2.99100 D29 -3.08498 -0.00019 0.00005 0.00015 0.00020 -3.08478 D30 1.09539 -0.00019 0.00001 0.00021 0.00022 1.09562 D31 -0.97673 -0.00019 0.00003 0.00015 0.00019 -0.97654 D32 -1.05905 0.00006 0.00002 0.00021 0.00023 -1.05881 D33 3.12133 0.00006 -0.00001 0.00027 0.00026 3.12159 D34 1.04921 0.00006 0.00001 0.00021 0.00022 1.04943 D35 -3.07066 0.00000 0.00008 0.00026 0.00035 -3.07032 D36 -0.98691 0.00000 0.00011 0.00023 0.00034 -0.98657 D37 1.09870 0.00000 0.00010 0.00024 0.00034 1.09904 D38 -0.96546 -0.00001 0.00010 0.00006 0.00016 -0.96530 D39 1.11829 0.00000 0.00013 0.00003 0.00016 1.11844 D40 -3.07929 -0.00001 0.00011 0.00004 0.00015 -3.07914 D41 1.12150 0.00000 0.00011 0.00025 0.00035 1.12185 D42 -3.07793 0.00000 0.00013 0.00022 0.00035 -3.07758 D43 -0.99232 0.00000 0.00012 0.00022 0.00035 -0.99198 D44 -3.07841 0.00000 0.00008 -0.00110 -0.00102 -3.07943 D45 -0.99239 0.00000 0.00009 -0.00110 -0.00102 -0.99341 D46 1.11464 -0.00001 0.00008 -0.00116 -0.00108 1.11356 D47 1.09725 0.00000 0.00006 -0.00088 -0.00082 1.09643 D48 -3.09992 0.00000 0.00007 -0.00088 -0.00082 -3.10073 D49 -0.99288 0.00000 0.00006 -0.00094 -0.00088 -0.99376 D50 -1.00671 0.00000 0.00005 -0.00104 -0.00099 -1.00770 D51 1.07931 0.00000 0.00005 -0.00105 -0.00099 1.07832 D52 -3.09685 0.00000 0.00005 -0.00110 -0.00105 -3.09790 D53 1.07936 0.00000 -0.00005 -0.00006 -0.00011 1.07925 D54 -2.06248 0.00000 -0.00003 -0.00006 -0.00009 -2.06258 D55 -3.09934 -0.00001 -0.00006 -0.00019 -0.00025 -3.09959 D56 0.04200 -0.00001 -0.00004 -0.00019 -0.00023 0.04177 D57 -1.00397 0.00001 -0.00003 0.00001 -0.00002 -1.00399 D58 2.13737 0.00001 -0.00001 0.00001 0.00000 2.13737 D59 -3.14120 0.00000 0.00002 -0.00001 0.00001 -3.14119 D60 0.00215 0.00000 0.00001 0.00013 0.00014 0.00229 D61 0.00063 0.00000 0.00000 -0.00001 0.00000 0.00062 D62 -3.13920 0.00000 -0.00001 0.00014 0.00012 -3.13908 D63 -3.14075 0.00000 -0.00003 -0.00002 -0.00005 -3.14080 D64 -0.00116 0.00000 -0.00001 -0.00010 -0.00011 -0.00127 D65 0.00060 0.00000 -0.00001 -0.00002 -0.00003 0.00057 D66 3.14019 0.00000 0.00001 -0.00010 -0.00009 3.14010 D67 -0.00090 0.00000 0.00000 -0.00005 -0.00005 -0.00095 D68 -3.14146 0.00000 -0.00001 0.00007 0.00006 -3.14139 D69 3.13896 0.00000 0.00001 -0.00019 -0.00018 3.13878 D70 -0.00160 0.00000 0.00000 -0.00007 -0.00007 -0.00167 D71 -0.00007 0.00000 0.00000 0.00014 0.00014 0.00007 D72 -3.14093 0.00000 -0.00001 0.00004 0.00003 -3.14090 D73 3.14049 0.00000 0.00001 0.00002 0.00003 3.14052 D74 -0.00037 0.00000 0.00000 -0.00009 -0.00009 -0.00045 D75 0.00127 -0.00001 0.00000 -0.00018 -0.00018 0.00109 D76 -3.14058 0.00000 -0.00001 -0.00003 -0.00003 -3.14061 D77 -3.14106 0.00000 0.00001 -0.00007 -0.00006 -3.14112 D78 0.00027 0.00000 0.00000 0.00008 0.00008 0.00036 D79 -0.00155 0.00000 0.00001 0.00012 0.00012 -0.00143 D80 -3.14117 0.00000 -0.00001 0.00019 0.00018 -3.14099 D81 3.14030 0.00000 0.00001 -0.00003 -0.00002 3.14028 D82 0.00068 0.00000 0.00000 0.00004 0.00004 0.00072 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.844160D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484041 -0.465963 0.508324 2 6 0 0.448837 0.423418 0.870789 3 6 0 1.468927 0.284356 1.972350 4 1 0 2.461902 0.448475 1.519542 5 6 0 1.495113 -1.102151 2.638867 6 1 0 1.663966 -1.893968 1.897977 7 1 0 2.295109 -1.163073 3.383991 8 1 0 0.550441 -1.328182 3.147567 9 14 0 1.263185 1.694549 3.266955 10 6 0 -0.368218 1.479829 4.200929 11 1 0 -0.546935 2.309084 4.895428 12 1 0 -1.203385 1.453171 3.491492 13 1 0 -0.398730 0.548497 4.777861 14 6 0 1.273706 3.375087 2.389286 15 1 0 1.220806 4.190107 3.120721 16 1 0 2.187335 3.522543 1.800788 17 1 0 0.419673 3.481439 1.710451 18 6 0 2.724644 1.629217 4.472655 19 6 0 4.041550 1.817368 4.009298 20 6 0 5.134739 1.773802 4.874856 21 6 0 4.936488 1.540082 6.237414 22 6 0 3.642415 1.351386 6.723261 23 6 0 2.553748 1.395286 5.849037 24 1 0 1.554687 1.245793 6.252005 25 1 0 3.479352 1.169807 7.782838 26 1 0 5.785703 1.506043 6.915206 27 1 0 6.139989 1.922873 4.488247 28 1 0 4.222816 2.003854 2.951793 29 6 0 -1.468598 -0.263595 -0.609700 30 1 0 -1.371813 -1.046472 -1.374707 31 1 0 -2.504990 -0.309419 -0.247054 32 1 0 -1.326782 0.705666 -1.100704 33 1 0 -0.561639 -1.412714 1.042064 34 1 0 0.503876 1.354435 0.301584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338895 0.000000 3 C 2.553515 1.507766 0.000000 4 H 3.246127 2.115169 1.103617 0.000000 5 C 2.976743 2.558936 1.538614 2.142898 0.000000 6 H 2.929892 2.811037 2.188302 2.503388 1.097454 7 H 4.059445 3.498837 2.184115 2.470036 1.094950 8 H 2.962968 2.874394 2.196596 3.075819 1.096481 9 Si 3.915439 2.832058 1.925351 2.458267 2.875729 10 C 4.175507 3.587954 3.125831 4.032754 3.546640 11 H 5.191486 4.554669 4.087493 4.889945 4.571492 12 H 3.619368 3.264707 3.288643 4.281627 3.812942 13 H 4.389232 3.999903 3.380652 4.337034 3.299481 14 C 4.623998 3.420321 3.124830 3.276175 4.489651 15 H 5.604472 4.454894 4.078628 4.254868 5.321223 16 H 4.971408 3.673126 3.321355 3.099093 4.750720 17 H 4.224191 3.171337 3.375035 3.661423 4.798731 18 C 5.513743 4.427944 3.104352 3.191247 3.512107 19 C 6.160471 4.970003 3.621833 3.250852 4.109259 20 C 7.460151 6.309816 4.907257 4.489842 5.149527 21 C 8.138110 7.084252 5.638404 5.438152 5.636843 22 C 7.678271 6.731382 5.332332 5.411797 5.226186 23 C 6.419940 5.491642 4.176087 4.432766 4.202748 24 H 6.330592 5.554880 4.387159 4.884154 4.309426 25 H 8.444097 7.584032 6.211892 6.386266 5.963173 26 H 9.178597 8.135674 6.675245 6.424896 6.595371 27 H 8.088516 6.908225 5.552773 4.951300 5.843445 28 H 5.850217 4.590346 3.391148 2.751611 4.145546 29 C 1.503423 2.518013 3.949213 4.526538 4.476599 30 H 2.161234 3.243084 4.587341 5.030797 4.932660 31 H 2.163178 3.242178 4.590244 5.325907 4.995777 32 H 2.161458 2.668196 4.175782 4.613672 5.021522 33 H 1.089604 2.102801 2.805116 3.582431 2.622300 34 H 2.081483 1.092619 2.206321 2.477509 3.532740 6 7 8 9 10 6 H 0.000000 7 H 1.772226 0.000000 8 H 1.766785 1.768340 0.000000 9 Si 3.861629 3.040489 3.107919 0.000000 10 C 4.562441 3.840004 3.136627 1.892059 0.000000 11 H 5.615909 4.734715 4.181979 2.511196 1.096326 12 H 4.686612 4.369868 3.306072 2.488503 1.096137 13 H 4.302799 3.482688 2.660960 2.521554 1.095975 14 C 5.306282 4.756848 4.818593 1.895948 3.093536 15 H 6.221532 5.466258 5.558923 2.500198 3.322266 16 H 5.442605 4.947034 5.293654 2.518980 4.057611 17 H 5.520727 5.281050 5.021440 2.515391 3.290850 18 C 4.490750 3.027635 3.902464 1.895744 3.108368 19 C 4.887187 3.510569 4.777542 2.878450 4.426817 20 C 5.861793 4.348726 5.798416 4.192918 5.551859 21 C 6.429060 4.735606 6.083709 4.726589 5.682500 22 C 6.142471 4.391864 5.433781 4.210053 4.739603 23 C 5.217450 3.562099 4.327639 2.902113 3.355785 24 H 5.369134 3.817901 4.155887 3.032636 2.821214 25 H 6.878512 5.118068 6.025297 5.057662 5.265926 26 H 7.329487 5.637190 7.045276 5.813643 6.725974 27 H 6.427484 5.052281 6.603774 5.032584 6.529593 28 H 4.780299 3.732597 4.962573 2.992392 4.786704 29 C 4.331225 5.560945 4.396239 5.130830 5.233786 30 H 4.543640 6.008753 4.921929 6.000120 6.202993 31 H 4.948955 6.078994 4.679422 5.528408 5.248977 32 H 4.969382 6.059932 5.070337 5.173226 5.442931 33 H 2.432593 3.702425 2.382648 4.234997 4.287498 34 H 3.800842 4.364355 3.911294 3.079878 3.997645 11 12 13 14 15 11 H 0.000000 12 H 1.770466 0.000000 13 H 1.770721 1.766536 0.000000 14 C 3.275949 3.323342 4.061027 0.000000 15 H 3.132529 3.674914 4.316287 1.096382 0.000000 16 H 4.304127 4.317148 4.939195 1.096718 1.766930 17 H 3.528856 3.149650 4.322145 1.096130 1.769996 18 C 3.368113 4.052541 3.319123 3.081186 3.263037 19 C 4.699064 5.283002 4.681540 3.565374 3.791577 20 C 5.706870 6.495254 5.668339 4.863101 4.922844 21 C 5.697387 6.726492 5.619439 5.620615 5.526545 22 C 4.669990 5.825502 4.556322 5.337555 5.186600 23 C 3.370256 4.435923 3.252937 4.186645 4.126919 24 H 2.718033 3.907736 2.544634 4.419666 4.311079 25 H 5.083903 6.357984 4.945244 6.230452 5.996547 26 H 6.695273 7.782799 6.613044 6.658483 6.514645 27 H 6.710432 7.425583 6.687872 5.495022 5.586486 28 H 5.159593 5.480710 5.177961 3.300597 3.717566 29 C 6.146102 4.453920 5.552470 5.454736 6.401905 30 H 7.159243 5.473251 6.430000 6.380955 7.372401 31 H 6.093903 4.333316 5.515625 5.899527 6.743086 32 H 6.255614 4.654274 5.953445 5.105720 6.037546 33 H 5.357275 3.824242 4.222447 5.301559 6.236146 34 H 4.808217 3.619392 4.636948 3.005690 4.062334 16 17 18 19 20 16 H 0.000000 17 H 1.770446 0.000000 18 C 3.318472 4.046405 0.000000 19 C 3.350113 4.601286 1.408667 0.000000 20 C 4.603823 5.929700 2.447699 1.395045 0.000000 21 C 5.583158 6.683105 2.831003 2.417086 1.396600 22 C 5.573322 6.328622 2.446369 2.782453 2.412896 23 C 4.587788 5.102373 1.406541 2.403404 2.784568 24 H 5.039561 5.187686 2.163771 3.397194 3.871964 25 H 6.556645 7.181863 3.426070 3.869755 3.400217 26 H 6.570525 7.732137 3.918075 3.403424 2.158350 27 H 5.040323 6.547312 3.427981 2.154986 1.087297 28 H 2.788263 4.264749 2.167462 1.089014 2.140725 29 C 5.788880 4.793114 6.855388 7.485137 8.822437 30 H 6.605089 5.764511 7.624428 8.154360 9.452312 31 H 6.394959 5.172628 7.306370 8.093019 9.430761 32 H 5.357469 4.319446 6.951930 7.494464 8.865636 33 H 5.699936 5.036114 5.641095 6.358243 7.569207 34 H 3.127673 2.552673 4.733407 5.145541 6.521931 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418523 1.396922 0.000000 24 H 3.394614 2.142858 1.087591 0.000000 25 H 2.156081 1.087319 2.155729 2.460398 0.000000 26 H 1.087072 2.157416 3.405072 4.290578 2.486985 27 H 2.157436 3.399965 3.871850 4.959262 4.301212 28 H 3.394071 3.871247 3.398553 4.311029 4.958565 29 C 9.547845 9.083112 7.787582 7.648627 9.847412 30 H 10.219066 9.821878 8.576403 8.484434 10.597467 31 H 10.042141 9.441089 8.103036 7.819043 10.123222 32 H 9.683635 9.291088 7.989555 7.915614 10.110968 33 H 8.120349 7.588828 6.379458 6.220127 8.272669 34 H 7.410573 7.147613 5.914210 6.043469 8.053366 26 27 28 29 30 26 H 0.000000 27 H 2.487850 0.000000 28 H 4.289414 2.458211 0.000000 29 C 10.600977 9.415959 7.086448 0.000000 30 H 11.245800 9.980901 7.702140 1.098863 0.000000 31 H 11.105380 10.106526 7.800463 1.098964 1.760380 32 H 10.746296 9.405883 6.993287 1.095748 1.774004 33 H 9.126976 8.241002 6.181505 2.207119 2.575131 34 H 8.465263 7.043936 4.612577 2.709079 3.477429 31 32 33 34 31 H 0.000000 32 H 1.774060 0.000000 33 H 2.579865 3.108767 0.000000 34 H 3.481765 2.395542 3.056263 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2724979 0.2938697 0.2877284 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.9016529851 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000001 0.000067 0.000037 Rot= 1.000000 -0.000004 -0.000003 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943132345 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007501 0.000635627 0.001000312 2 6 0.001518643 -0.000651314 -0.001475465 3 6 -0.000405021 -0.001523832 0.000170891 4 1 -0.000117592 0.001533897 0.000299244 5 6 0.000001013 -0.000002102 0.000000999 6 1 -0.000003216 0.000001239 0.000000880 7 1 -0.000001639 0.000001210 0.000001300 8 1 -0.000000211 0.000000276 0.000002496 9 14 0.000004430 0.000001497 0.000002852 10 6 0.000002552 0.000005913 0.000000884 11 1 0.000000033 0.000000087 0.000000896 12 1 -0.000000075 -0.000000214 0.000001213 13 1 0.000000916 -0.000000194 0.000000337 14 6 0.000001785 -0.000000233 -0.000004548 15 1 0.000000569 0.000001152 -0.000000828 16 1 0.000000645 -0.000001136 -0.000000073 17 1 -0.000000498 -0.000000156 0.000002433 18 6 0.000000237 0.000000257 -0.000002968 19 6 -0.000002456 -0.000001117 -0.000003121 20 6 0.000002958 -0.000001752 0.000001568 21 6 0.000003714 0.000001270 -0.000004824 22 6 -0.000001049 -0.000000941 -0.000001820 23 6 0.000003159 0.000000314 0.000002970 24 1 0.000001520 0.000001422 -0.000000436 25 1 0.000002822 0.000000868 -0.000001126 26 1 0.000001742 -0.000000902 -0.000001934 27 1 0.000000762 -0.000001514 -0.000003299 28 1 0.000000903 -0.000000476 -0.000001579 29 6 0.000001516 0.000001224 0.000005853 30 1 -0.000003581 -0.000000785 0.000001341 31 1 -0.000002713 0.000000102 0.000001709 32 1 -0.000002453 -0.000000597 0.000001000 33 1 -0.000001395 0.000000855 0.000002020 34 1 -0.000000520 0.000000056 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533897 RMS 0.000347245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220491 RMS 0.000147134 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 26 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.79D-08 DEPred=-2.84D-08 R= 9.79D-01 Trust test= 9.79D-01 RLast= 3.37D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00094 0.00116 0.00181 0.00223 0.00257 Eigenvalues --- 0.00320 0.01240 0.01263 0.01953 0.02012 Eigenvalues --- 0.02089 0.02136 0.02146 0.02369 0.02422 Eigenvalues --- 0.02491 0.02634 0.02717 0.02913 0.03031 Eigenvalues --- 0.03188 0.03597 0.03714 0.04050 0.04387 Eigenvalues --- 0.05147 0.05304 0.05363 0.05406 0.05496 Eigenvalues --- 0.07110 0.07143 0.08178 0.08901 0.12025 Eigenvalues --- 0.12147 0.12566 0.13002 0.13401 0.14208 Eigenvalues --- 0.14395 0.14487 0.15063 0.15261 0.15777 Eigenvalues --- 0.15908 0.15975 0.16004 0.16008 0.16069 Eigenvalues --- 0.16132 0.16225 0.16531 0.16721 0.17067 Eigenvalues --- 0.17524 0.18082 0.19051 0.19697 0.19776 Eigenvalues --- 0.19894 0.21455 0.21973 0.22015 0.23468 Eigenvalues --- 0.27908 0.32306 0.32876 0.33660 0.33813 Eigenvalues --- 0.33875 0.33951 0.33981 0.34021 0.34065 Eigenvalues --- 0.34074 0.34146 0.34282 0.34440 0.34516 Eigenvalues --- 0.34615 0.34944 0.35118 0.35125 0.35128 Eigenvalues --- 0.35152 0.35289 0.36111 0.41048 0.41380 Eigenvalues --- 0.43247 0.45585 0.45847 0.46359 0.59824 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.21065174D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97110 0.03493 -0.00603 Iteration 1 RMS(Cart)= 0.00014677 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53014 0.00000 0.00000 0.00001 0.00001 2.53015 R2 2.84106 0.00000 0.00000 -0.00001 -0.00001 2.84105 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.84927 -0.00001 0.00000 -0.00002 -0.00002 2.84924 R5 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R6 2.08553 0.00000 0.00000 0.00000 0.00000 2.08553 R7 2.90756 0.00000 0.00000 0.00000 0.00000 2.90756 R8 3.63839 0.00000 0.00000 0.00002 0.00002 3.63840 R9 2.07389 0.00000 0.00000 -0.00001 0.00000 2.07388 R10 2.06916 0.00000 0.00000 0.00000 0.00000 2.06915 R11 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R12 3.57547 0.00000 0.00000 0.00000 0.00000 3.57547 R13 3.58282 0.00000 0.00000 0.00000 0.00000 3.58282 R14 3.58244 0.00000 0.00000 -0.00001 -0.00001 3.58243 R15 2.07176 0.00000 0.00000 0.00000 0.00000 2.07175 R16 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 R17 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 R18 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R19 2.07250 0.00000 0.00000 0.00000 0.00000 2.07249 R20 2.07139 0.00000 0.00000 0.00000 0.00000 2.07138 R21 2.66199 0.00000 0.00000 0.00000 0.00000 2.66199 R22 2.65798 0.00000 0.00000 0.00000 0.00000 2.65798 R23 2.63625 0.00000 0.00000 0.00000 0.00000 2.63626 R24 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R25 2.63919 0.00000 0.00000 -0.00001 0.00000 2.63919 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63980 0.00000 0.00000 0.00000 0.00000 2.63980 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R32 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R33 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 R34 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 A1 2.17511 0.00000 0.00000 0.00000 0.00000 2.17510 A2 2.08769 0.00000 0.00000 0.00000 0.00000 2.08769 A3 2.02039 0.00000 0.00000 0.00001 0.00001 2.02039 A4 2.22423 0.00001 0.00000 0.00003 0.00003 2.22425 A5 2.04889 0.00001 0.00000 -0.00001 -0.00001 2.04887 A6 2.00988 -0.00001 0.00000 -0.00002 -0.00001 2.00987 A7 1.87052 -0.00001 0.00000 -0.00002 -0.00002 1.87050 A8 1.99447 0.00013 0.00000 0.00003 0.00003 1.99450 A9 1.92986 -0.00014 0.00000 0.00002 0.00003 1.92989 A10 1.87175 0.00041 0.00000 0.00001 0.00001 1.87176 A11 1.83704 -0.00043 0.00000 -0.00002 -0.00003 1.83701 A12 1.95041 0.00001 0.00000 -0.00002 -0.00002 1.95040 A13 1.93944 0.00000 0.00000 0.00000 0.00000 1.93943 A14 1.93624 0.00000 0.00000 -0.00001 -0.00001 1.93623 A15 1.95204 0.00000 0.00000 0.00000 0.00001 1.95205 A16 1.88268 0.00000 0.00000 0.00002 0.00002 1.88270 A17 1.87238 0.00000 0.00000 0.00001 0.00000 1.87238 A18 1.87788 0.00000 0.00000 -0.00001 -0.00001 1.87787 A19 1.91871 0.00000 0.00001 -0.00003 -0.00003 1.91868 A20 1.91491 0.00000 0.00000 0.00000 0.00001 1.91491 A21 1.89655 0.00000 0.00000 -0.00001 -0.00002 1.89654 A22 1.91122 0.00000 0.00000 0.00001 0.00001 1.91123 A23 1.92501 0.00000 0.00000 0.00001 0.00001 1.92502 A24 1.89725 0.00000 0.00000 0.00002 0.00002 1.89727 A25 1.94703 0.00000 0.00000 0.00004 0.00004 1.94707 A26 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A27 1.96091 0.00000 0.00000 -0.00003 -0.00003 1.96088 A28 1.87988 0.00000 0.00000 0.00001 0.00001 1.87989 A29 1.88048 0.00000 0.00000 0.00000 0.00000 1.88048 A30 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87424 A31 1.92817 0.00000 0.00000 0.00001 0.00001 1.92818 A32 1.95218 0.00000 0.00000 0.00001 0.00001 1.95219 A33 1.94804 0.00000 0.00000 -0.00002 -0.00002 1.94802 A34 1.87363 0.00000 0.00000 0.00000 0.00000 1.87364 A35 1.87910 0.00000 0.00000 -0.00001 -0.00002 1.87908 A36 1.87937 0.00000 0.00000 0.00001 0.00001 1.87939 A37 2.10237 0.00000 0.00000 -0.00001 -0.00001 2.10237 A38 2.13463 0.00000 0.00000 0.00000 0.00001 2.13464 A39 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A42 2.06851 0.00000 0.00000 0.00000 0.00000 2.06850 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09393 0.00000 0.00000 0.00000 0.00000 2.09392 A45 2.09565 0.00000 0.00000 0.00000 0.00000 2.09566 A46 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09816 0.00000 0.00000 0.00000 0.00000 2.09815 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A54 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A55 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A56 1.94613 0.00000 0.00000 0.00001 0.00001 1.94613 A57 1.94716 0.00000 0.00000 0.00000 0.00000 1.94716 A58 1.85781 0.00000 0.00000 -0.00001 -0.00001 1.85780 A59 1.88267 0.00000 0.00000 0.00000 0.00000 1.88267 A60 1.88263 0.00000 0.00000 0.00000 0.00000 1.88263 D1 -3.13553 -0.00031 0.00000 0.00004 0.00004 -3.13549 D2 -0.01610 0.00031 0.00000 0.00001 0.00001 -0.01608 D3 0.00696 -0.00031 -0.00001 0.00003 0.00003 0.00699 D4 3.12639 0.00031 0.00000 0.00000 0.00000 3.12639 D5 2.10991 0.00000 0.00000 0.00001 0.00001 2.10992 D6 -2.10097 0.00000 0.00000 0.00001 0.00001 -2.10096 D7 0.00535 0.00000 0.00000 0.00002 0.00001 0.00537 D8 -1.03255 0.00000 0.00000 0.00002 0.00002 -1.03252 D9 1.03976 0.00000 0.00000 0.00002 0.00002 1.03978 D10 -3.13710 0.00000 0.00000 0.00002 0.00002 -3.13708 D11 2.18166 0.00122 0.00000 0.00000 0.00000 2.18166 D12 0.11052 0.00063 0.00000 -0.00001 -0.00001 0.11050 D13 -2.10813 0.00063 0.00000 -0.00003 -0.00003 -2.10816 D14 -0.93819 0.00061 0.00000 0.00003 0.00003 -0.93817 D15 -3.00934 0.00002 0.00000 0.00001 0.00001 -3.00932 D16 1.05521 0.00002 0.00000 0.00000 -0.00001 1.05520 D17 0.98415 0.00014 0.00000 -0.00008 -0.00008 0.98407 D18 3.07857 0.00014 -0.00001 -0.00007 -0.00007 3.07850 D19 -1.10783 0.00014 0.00000 -0.00009 -0.00009 -1.10791 D20 -1.08630 -0.00021 -0.00001 -0.00007 -0.00008 -1.08638 D21 1.00813 -0.00021 -0.00001 -0.00006 -0.00007 1.00806 D22 3.10492 -0.00021 0.00000 -0.00008 -0.00009 3.10483 D23 -3.09102 0.00006 0.00000 -0.00004 -0.00004 -3.09106 D24 -0.99660 0.00006 0.00000 -0.00003 -0.00003 -0.99663 D25 1.10019 0.00006 0.00000 -0.00005 -0.00005 1.10014 D26 1.18395 0.00013 0.00000 0.00013 0.00013 1.18408 D27 -0.91884 0.00013 -0.00001 0.00013 0.00013 -0.91871 D28 -2.99100 0.00013 0.00000 0.00012 0.00011 -2.99088 D29 -3.08478 -0.00019 0.00000 0.00010 0.00010 -3.08468 D30 1.09562 -0.00019 0.00000 0.00011 0.00010 1.09572 D31 -0.97654 -0.00019 0.00000 0.00009 0.00009 -0.97645 D32 -1.05881 0.00006 0.00000 0.00009 0.00009 -1.05873 D33 3.12159 0.00006 -0.00001 0.00009 0.00009 3.12167 D34 1.04943 0.00006 0.00000 0.00008 0.00007 1.04950 D35 -3.07032 0.00000 0.00000 0.00004 0.00004 -3.07028 D36 -0.98657 0.00000 0.00000 0.00007 0.00007 -0.98650 D37 1.09904 0.00000 0.00000 0.00003 0.00003 1.09907 D38 -0.96530 0.00000 0.00001 0.00003 0.00004 -0.96527 D39 1.11844 0.00000 0.00001 0.00006 0.00007 1.11851 D40 -3.07914 0.00000 0.00001 0.00002 0.00003 -3.07911 D41 1.12185 0.00000 0.00000 0.00007 0.00007 1.12193 D42 -3.07758 0.00000 0.00001 0.00010 0.00010 -3.07748 D43 -0.99198 0.00000 0.00001 0.00006 0.00006 -0.99191 D44 -3.07943 0.00000 0.00004 0.00011 0.00015 -3.07929 D45 -0.99341 0.00000 0.00004 0.00012 0.00016 -0.99325 D46 1.11356 0.00000 0.00004 0.00013 0.00017 1.11373 D47 1.09643 0.00000 0.00003 0.00014 0.00017 1.09660 D48 -3.10073 0.00000 0.00003 0.00015 0.00019 -3.10055 D49 -0.99376 0.00000 0.00003 0.00016 0.00020 -0.99357 D50 -1.00770 0.00000 0.00003 0.00010 0.00014 -1.00756 D51 1.07832 0.00000 0.00004 0.00012 0.00016 1.07847 D52 -3.09790 0.00000 0.00004 0.00013 0.00017 -3.09773 D53 1.07925 0.00000 0.00000 0.00001 0.00000 1.07925 D54 -2.06258 0.00000 0.00000 0.00002 0.00002 -2.06256 D55 -3.09959 0.00000 0.00000 -0.00003 -0.00003 -3.09962 D56 0.04177 0.00000 0.00000 -0.00002 -0.00002 0.04176 D57 -1.00399 0.00000 0.00000 0.00000 0.00000 -1.00399 D58 2.13737 0.00000 0.00000 0.00002 0.00001 2.13738 D59 -3.14119 0.00000 0.00000 0.00002 0.00003 -3.14116 D60 0.00229 0.00000 0.00000 0.00004 0.00003 0.00232 D61 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D62 -3.13908 0.00000 0.00000 0.00002 0.00002 -3.13906 D63 -3.14080 0.00000 0.00000 -0.00003 -0.00003 -3.14083 D64 -0.00127 0.00000 0.00000 -0.00003 -0.00003 -0.00130 D65 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00055 D66 3.14010 0.00000 0.00000 -0.00001 -0.00001 3.14009 D67 -0.00095 0.00000 0.00000 -0.00001 -0.00001 -0.00095 D68 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14140 D69 3.13878 0.00000 0.00001 -0.00002 -0.00001 3.13877 D70 -0.00167 0.00000 0.00000 -0.00001 -0.00001 -0.00168 D71 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D72 -3.14090 0.00000 0.00000 0.00000 -0.00001 -3.14090 D73 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D74 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D75 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00108 D76 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D77 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D78 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D79 -0.00143 0.00000 0.00000 0.00002 0.00001 -0.00142 D80 -3.14099 0.00000 -0.00001 0.00002 0.00001 -3.14098 D81 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D82 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-3.984736D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3389 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5078 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5386 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9254 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8921 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8959 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8957 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0961 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0961 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.395 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6244 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.616 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7596 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4387 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.3925 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.1578 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.173 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.2748 -DE/DX = 0.0001 ! ! A9 A(2,3,9) 110.573 -DE/DX = -0.0001 ! ! A10 A(4,3,5) 107.2435 -DE/DX = 0.0004 ! ! A11 A(4,3,9) 105.2546 -DE/DX = -0.0004 ! ! A12 A(5,3,9) 111.7505 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.1215 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9385 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.8437 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8697 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2793 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5948 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9338 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.716 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6646 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5048 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2949 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.7045 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5566 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8909 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3518 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7094 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7436 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3868 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4761 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8514 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.6147 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3513 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6643 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6801 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4571 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3053 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2376 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6224 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8608 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5167 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9548 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9732 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0719 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6088 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1756 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2156 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0467 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0705 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8828 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5297 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8045 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6658 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3545 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5049 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.564 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4445 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8692 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8669 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.6525 -DE/DX = -0.0003 ! ! D2 D(29,1,2,34) -0.9222 -DE/DX = 0.0003 ! ! D3 D(33,1,2,3) 0.3988 -DE/DX = -0.0003 ! ! D4 D(33,1,2,34) 179.1291 -DE/DX = 0.0003 ! ! D5 D(2,1,29,30) 120.889 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.3767 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.3067 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.1605 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.5738 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.7428 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 124.9999 -DE/DX = 0.0012 ! ! D12 D(1,2,3,5) 6.3322 -DE/DX = 0.0006 ! ! D13 D(1,2,3,9) -120.7867 -DE/DX = 0.0006 ! ! D14 D(34,2,3,4) -53.7546 -DE/DX = 0.0006 ! ! D15 D(34,2,3,5) -172.4223 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 60.4588 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 56.3876 -DE/DX = 0.0001 ! ! D18 D(2,3,5,7) 176.389 -DE/DX = 0.0001 ! ! D19 D(2,3,5,8) -63.4737 -DE/DX = 0.0001 ! ! D20 D(4,3,5,6) -62.2402 -DE/DX = -0.0002 ! ! D21 D(4,3,5,7) 57.7613 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) 177.8985 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) -177.1026 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -57.1011 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 63.0362 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 67.8352 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -52.6455 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) -171.3715 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) -176.7449 -DE/DX = -0.0002 ! ! D30 D(4,3,9,14) 62.7743 -DE/DX = -0.0002 ! ! D31 D(4,3,9,18) -55.9516 -DE/DX = -0.0002 ! ! D32 D(5,3,9,10) -60.6656 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 178.8537 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 60.1277 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -175.9161 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.5261 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.9703 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.3078 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.0821 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.4215 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.2775 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.3325 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.8361 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.4384 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.9184 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.8022 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.821 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.659 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.9384 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.7371 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.783 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.4964 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.8363 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.1771 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.5933 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.3933 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.5244 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.4622 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.977 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1313 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0358 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.856 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9546 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0727 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0324 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9143 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0543 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9887 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8388 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0955 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0041 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9602 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9384 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0259 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0627 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9439 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.973 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0204 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.082 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9652 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9246 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01028185 RMS(Int)= 0.00513386 Iteration 2 RMS(Cart)= 0.00011382 RMS(Int)= 0.00513367 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00513367 Iteration 1 RMS(Cart)= 0.00631361 RMS(Int)= 0.00312705 Iteration 2 RMS(Cart)= 0.00386482 RMS(Int)= 0.00347951 Iteration 3 RMS(Cart)= 0.00236145 RMS(Int)= 0.00397586 Iteration 4 RMS(Cart)= 0.00144128 RMS(Int)= 0.00434842 Iteration 5 RMS(Cart)= 0.00087908 RMS(Int)= 0.00459484 Iteration 6 RMS(Cart)= 0.00053597 RMS(Int)= 0.00475099 Iteration 7 RMS(Cart)= 0.00032669 RMS(Int)= 0.00484814 Iteration 8 RMS(Cart)= 0.00019910 RMS(Int)= 0.00490802 Iteration 9 RMS(Cart)= 0.00012133 RMS(Int)= 0.00494476 Iteration 10 RMS(Cart)= 0.00007394 RMS(Int)= 0.00496723 Iteration 11 RMS(Cart)= 0.00004505 RMS(Int)= 0.00498096 Iteration 12 RMS(Cart)= 0.00002745 RMS(Int)= 0.00498934 Iteration 13 RMS(Cart)= 0.00001673 RMS(Int)= 0.00499444 Iteration 14 RMS(Cart)= 0.00001019 RMS(Int)= 0.00499756 Iteration 15 RMS(Cart)= 0.00000621 RMS(Int)= 0.00499946 Iteration 16 RMS(Cart)= 0.00000378 RMS(Int)= 0.00500061 Iteration 17 RMS(Cart)= 0.00000231 RMS(Int)= 0.00500132 Iteration 18 RMS(Cart)= 0.00000140 RMS(Int)= 0.00500175 Iteration 19 RMS(Cart)= 0.00000086 RMS(Int)= 0.00500201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492115 -0.449155 0.521416 2 6 0 0.474209 0.413012 0.861636 3 6 0 1.487831 0.263908 1.967836 4 1 0 2.479917 0.467916 1.529338 5 6 0 1.513374 -1.121241 2.637200 6 1 0 1.694990 -1.913505 1.899807 7 1 0 2.304891 -1.176647 3.391761 8 1 0 0.563986 -1.351256 3.135236 9 14 0 1.267723 1.677563 3.256312 10 6 0 -0.366595 1.456372 4.183656 11 1 0 -0.553538 2.287052 4.874277 12 1 0 -1.198335 1.422005 3.470527 13 1 0 -0.394070 0.526982 4.763867 14 6 0 1.272114 3.354927 2.372538 15 1 0 1.211137 4.172285 3.100734 16 1 0 2.187427 3.505690 1.787504 17 1 0 0.420442 3.453696 1.689598 18 6 0 2.724057 1.625412 4.468839 19 6 0 4.041899 1.819797 4.010746 20 6 0 5.131401 1.785929 4.881384 21 6 0 4.928381 1.555954 6.243876 22 6 0 3.633268 1.361241 6.724564 23 6 0 2.548328 1.395444 5.845284 24 1 0 1.548360 1.241416 6.244281 25 1 0 3.466498 1.182521 7.784051 26 1 0 5.774704 1.529462 6.925615 27 1 0 6.137482 1.939637 4.498769 28 1 0 4.226838 2.003553 2.953399 29 6 0 -1.485109 -0.226209 -0.585193 30 1 0 -1.424508 -1.019678 -1.343063 31 1 0 -2.517350 -0.234443 -0.207991 32 1 0 -1.318688 0.732864 -1.088405 33 1 0 -0.593005 -1.387398 1.066232 34 1 0 0.537929 1.345522 0.295781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338979 0.000000 3 C 2.553581 1.507760 0.000000 4 H 3.269541 2.114640 1.103691 0.000000 5 C 2.991693 2.566403 1.538616 2.164944 0.000000 6 H 2.971146 2.825029 2.188304 2.534665 1.097458 7 H 4.073250 3.504275 2.184113 2.490750 1.094957 8 H 2.959931 2.879229 2.196604 3.091777 1.096488 9 Si 3.885822 2.821919 1.925367 2.432097 2.876969 10 C 4.130229 3.582090 3.125816 4.015604 3.545405 11 H 5.141790 4.546381 4.087505 4.868236 4.570898 12 H 3.563319 3.259108 3.288579 4.267087 3.809974 13 H 4.354405 3.999288 3.380613 4.327293 3.298135 14 C 4.583688 3.402108 3.124854 3.241081 4.490471 15 H 5.559825 4.437202 4.078655 4.219175 5.322371 16 H 4.942036 3.654723 3.321310 3.062723 4.752349 17 H 4.174884 3.151852 3.375127 3.630703 4.798177 18 C 5.498158 4.420819 3.104346 3.168606 3.516356 19 C 6.154742 4.962293 3.621814 3.228739 4.114581 20 C 7.458475 6.303389 4.907230 4.472554 5.155397 21 C 8.133190 7.079157 5.638375 5.422699 5.642495 22 C 7.666509 6.727014 5.332307 5.396167 5.230986 23 C 6.402376 5.486701 4.176079 4.415017 4.206737 24 H 6.306564 5.550938 4.387159 4.867934 4.312123 25 H 8.430827 7.580617 6.211870 6.372239 5.967586 26 H 9.176149 8.131023 6.675213 6.411108 6.601186 27 H 8.091799 6.901592 5.552741 4.935713 5.849511 28 H 5.847977 4.581213 3.391144 2.727245 4.150567 29 C 1.503438 2.518104 3.949246 4.546920 4.491748 30 H 2.161281 3.243213 4.592534 5.070321 4.948127 31 H 2.163265 3.242333 4.585199 5.337068 5.012809 32 H 2.161462 2.668229 4.175773 4.620842 5.033728 33 H 1.089634 2.102922 2.805278 3.619324 2.641139 34 H 2.081531 1.092624 2.206347 2.462351 3.538171 6 7 8 9 10 6 H 0.000000 7 H 1.772248 0.000000 8 H 1.766799 1.768346 0.000000 9 Si 3.862439 3.039832 3.111857 0.000000 10 C 4.563131 3.833631 3.138142 1.892060 0.000000 11 H 5.616763 4.729238 4.184544 2.511231 1.096328 12 H 4.686589 4.362544 3.302903 2.488502 1.096141 13 H 4.303834 3.474107 2.664223 2.521531 1.095977 14 C 5.306475 4.758215 4.819887 1.895949 3.093546 15 H 6.221992 5.467364 5.561430 2.500209 3.322370 16 H 5.442681 4.950931 5.295457 2.518987 4.057620 17 H 5.520463 5.280964 5.019765 2.515378 3.290754 18 C 4.492531 3.031061 3.912155 1.895746 3.108382 19 C 4.888926 3.518383 4.787273 2.878447 4.426828 20 C 5.863833 4.357177 5.809668 4.192924 5.551882 21 C 6.431399 4.741768 6.096184 4.726599 5.682534 22 C 6.144849 4.394661 5.446229 4.210064 4.739638 23 C 5.219590 3.562961 4.338933 2.902123 3.355816 24 H 5.371171 3.815264 4.166185 3.032646 2.821247 25 H 6.880984 5.119298 6.037887 5.057677 5.265970 26 H 7.331905 5.643647 7.058122 5.813656 6.726012 27 H 6.429389 5.062158 6.614609 5.032587 6.529614 28 H 4.781596 3.741619 4.970342 2.992388 4.786708 29 C 4.374382 5.575266 4.393872 5.095055 5.179196 30 H 4.587636 6.029230 4.911132 5.973062 6.147734 31 H 5.000587 6.090974 4.681780 5.475759 5.174086 32 H 5.001493 6.070292 5.072195 5.143787 5.405975 33 H 2.491296 3.721600 2.370804 4.201517 4.225709 34 H 3.812210 4.366759 3.916094 3.067179 3.993247 11 12 13 14 15 11 H 0.000000 12 H 1.770476 0.000000 13 H 1.770725 1.766532 0.000000 14 C 3.275983 3.323385 4.061022 0.000000 15 H 3.132673 3.675098 4.316357 1.096386 0.000000 16 H 4.304200 4.317139 4.939186 1.096718 1.766936 17 H 3.528722 3.149590 4.322062 1.096133 1.769992 18 C 3.368201 4.052550 3.319082 3.081208 3.263006 19 C 4.699155 5.283004 4.681494 3.565398 3.791509 20 C 5.706988 6.495269 5.668297 4.863143 4.922792 21 C 5.697521 6.726518 5.619403 5.620662 5.526521 22 C 4.670122 5.825533 4.556290 5.337599 5.186601 23 C 3.370370 4.435951 3.252906 4.186677 4.126922 24 H 2.718132 3.907768 2.544617 4.419687 4.311101 25 H 5.084040 6.358027 4.945223 6.230501 5.996566 26 H 6.695415 7.782830 6.613009 6.658539 6.514628 27 H 6.710548 7.425593 6.687828 5.495062 5.586421 28 H 5.159665 5.480704 5.177919 3.300607 3.717467 29 C 6.081950 4.387221 5.510908 5.401387 6.340548 30 H 7.095659 5.402187 6.383460 6.341501 7.324646 31 H 6.003661 4.244421 5.459621 5.822606 6.653460 32 H 6.209230 4.612294 5.928439 5.056243 5.981515 33 H 5.291914 3.746972 4.168564 5.260680 6.189039 34 H 4.800042 3.619319 4.637070 2.981552 4.038757 16 17 18 19 20 16 H 0.000000 17 H 1.770458 0.000000 18 C 3.318580 4.046412 0.000000 19 C 3.350240 4.601338 1.408667 0.000000 20 C 4.603983 5.929762 2.447706 1.395052 0.000000 21 C 5.583327 6.683141 2.831011 2.417091 1.396599 22 C 5.573480 6.328625 2.446374 2.782456 2.412897 23 C 4.587915 5.102355 1.406544 2.403406 2.784573 24 H 5.039662 5.187631 2.163772 3.397196 3.871971 25 H 6.556806 7.181855 3.426076 3.869759 3.400217 26 H 6.570709 7.732184 3.918086 3.403434 2.158354 27 H 5.040477 6.547393 3.427988 2.154992 1.087299 28 H 2.788355 4.264828 2.167464 1.089015 2.140730 29 C 5.748416 4.727315 6.832922 7.473729 8.815348 30 H 6.582209 5.710688 7.614808 8.161342 9.465470 31 H 6.332892 5.082700 7.266646 8.064825 9.406755 32 H 5.315285 4.259672 6.929891 7.477879 8.851609 33 H 5.673918 4.985163 5.626514 6.359136 7.575897 34 H 3.100387 2.530005 4.719312 5.128714 6.505512 21 22 23 24 25 21 C 0.000000 22 C 1.395096 0.000000 23 C 2.418530 1.396924 0.000000 24 H 3.394624 2.142865 1.087593 0.000000 25 H 2.156082 1.087320 2.155734 2.460410 0.000000 26 H 1.087075 2.157421 3.405081 4.290591 2.486985 27 H 2.157437 3.399969 3.871856 4.959270 4.301215 28 H 3.394075 3.871250 3.398558 4.311032 4.958569 29 C 9.536516 9.063682 7.762049 7.615613 9.825842 30 H 10.225200 9.815115 8.560875 8.456848 10.586587 31 H 10.013541 9.404075 8.059762 7.767880 10.083995 32 H 9.667765 9.271419 7.966736 7.889668 10.090623 33 H 8.121393 7.578465 6.360152 6.189370 8.259125 34 H 7.395956 7.135167 5.902642 6.034604 8.042217 26 27 28 29 30 26 H 0.000000 27 H 2.487857 0.000000 28 H 4.289423 2.458213 0.000000 29 C 10.592426 9.414958 7.079534 0.000000 30 H 11.256012 10.003411 7.716037 1.098924 0.000000 31 H 11.079614 10.088921 7.777344 1.099031 1.760479 32 H 10.731975 9.395067 6.978803 1.095783 1.774106 33 H 9.131712 8.255357 6.187959 2.207127 2.575134 34 H 8.450582 7.026597 4.593907 2.709085 3.482980 31 32 33 34 31 H 0.000000 32 H 1.774148 0.000000 33 H 2.579932 3.108792 0.000000 34 H 3.476321 2.395486 3.056380 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2791459 0.2943933 0.2886864 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.5163299765 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005799 -0.007261 -0.003559 Rot= 1.000000 0.000095 0.000200 -0.000324 Ang= 0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943195986 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643756 0.000310614 0.000611744 2 6 -0.000057362 -0.000379888 0.000642463 3 6 -0.000974836 0.002003088 0.000127601 4 1 0.000344497 -0.001917833 0.000108989 5 6 0.001144364 0.000541980 -0.001519994 6 1 -0.000111844 -0.000108957 -0.000027412 7 1 -0.000003645 -0.000006102 -0.000019443 8 1 0.000064294 0.000374778 -0.000107002 9 14 -0.001102262 -0.000129707 0.000904199 10 6 -0.000003632 0.000236374 0.000171264 11 1 -0.000074008 -0.000022952 0.000053365 12 1 0.000055664 -0.000002162 -0.000015010 13 1 0.000017482 -0.000005904 0.000025267 14 6 0.000058331 -0.000031200 -0.000073042 15 1 0.000041588 -0.000045850 0.000020960 16 1 0.000021990 0.000058166 -0.000025479 17 1 0.000026026 0.000008394 0.000068466 18 6 0.000041445 0.000013896 -0.000059046 19 6 0.000004780 -0.000013630 0.000035442 20 6 0.000017732 -0.000001045 -0.000009877 21 6 0.000008904 0.000001889 -0.000014051 22 6 -0.000008752 -0.000003302 -0.000013852 23 6 -0.000009958 -0.000023544 0.000027552 24 1 0.000010473 0.000008031 -0.000014061 25 1 0.000000981 0.000002471 -0.000003061 26 1 -0.000000132 0.000001722 -0.000005926 27 1 -0.000000717 -0.000002268 -0.000001446 28 1 0.000027994 0.000017127 -0.000000921 29 6 0.000035119 -0.000116991 -0.000061567 30 1 -0.000034101 0.000063986 -0.000014197 31 1 0.000030713 -0.000006759 0.000001532 32 1 -0.000010757 -0.000015588 0.000001523 33 1 0.000290224 -0.000197209 -0.000135639 34 1 0.000793162 -0.000611626 -0.000679341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003088 RMS 0.000421744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432147 RMS 0.000270917 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 27 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00094 0.00116 0.00181 0.00223 0.00257 Eigenvalues --- 0.00320 0.01240 0.01264 0.01952 0.02012 Eigenvalues --- 0.02089 0.02136 0.02146 0.02368 0.02422 Eigenvalues --- 0.02490 0.02634 0.02716 0.02911 0.03030 Eigenvalues --- 0.03188 0.03580 0.03689 0.04050 0.04418 Eigenvalues --- 0.05144 0.05302 0.05365 0.05406 0.05497 Eigenvalues --- 0.07111 0.07144 0.08180 0.08902 0.12027 Eigenvalues --- 0.12149 0.12570 0.13004 0.13414 0.14208 Eigenvalues --- 0.14392 0.14488 0.15060 0.15263 0.15774 Eigenvalues --- 0.15906 0.15976 0.16004 0.16008 0.16069 Eigenvalues --- 0.16131 0.16222 0.16527 0.16720 0.17067 Eigenvalues --- 0.17528 0.18081 0.19046 0.19696 0.19776 Eigenvalues --- 0.19894 0.21443 0.21973 0.22015 0.23468 Eigenvalues --- 0.27908 0.32308 0.32875 0.33660 0.33813 Eigenvalues --- 0.33875 0.33951 0.33981 0.34021 0.34064 Eigenvalues --- 0.34074 0.34146 0.34282 0.34440 0.34516 Eigenvalues --- 0.34614 0.34944 0.35118 0.35125 0.35128 Eigenvalues --- 0.35152 0.35292 0.36108 0.41049 0.41380 Eigenvalues --- 0.43247 0.45585 0.45847 0.46359 0.59825 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.79522117D-04 EMin= 9.39271874D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01746312 RMS(Int)= 0.00029496 Iteration 2 RMS(Cart)= 0.00033054 RMS(Int)= 0.00003171 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003171 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53030 0.00011 0.00000 0.00035 0.00035 2.53065 R2 2.84109 0.00003 0.00000 -0.00014 -0.00014 2.84094 R3 2.05911 0.00007 0.00000 -0.00001 -0.00001 2.05910 R4 2.84925 -0.00064 0.00000 -0.00158 -0.00158 2.84767 R5 2.06476 -0.00012 0.00000 -0.00010 -0.00010 2.06466 R6 2.08567 -0.00009 0.00000 -0.00081 -0.00081 2.08487 R7 2.90756 -0.00143 0.00000 -0.00076 -0.00076 2.90680 R8 3.63842 0.00087 0.00000 0.00205 0.00205 3.64046 R9 2.07390 0.00008 0.00000 -0.00005 -0.00005 2.07385 R10 2.06917 -0.00002 0.00000 -0.00002 -0.00002 2.06915 R11 2.07206 -0.00018 0.00000 -0.00005 -0.00005 2.07202 R12 3.57547 0.00010 0.00000 -0.00019 -0.00019 3.57529 R13 3.58283 0.00000 0.00000 -0.00027 -0.00027 3.58255 R14 3.58244 0.00003 0.00000 0.00014 0.00014 3.58258 R15 2.07176 0.00003 0.00000 -0.00003 -0.00003 2.07173 R16 2.07141 -0.00003 0.00000 -0.00012 -0.00012 2.07129 R17 2.07110 0.00002 0.00000 0.00001 0.00001 2.07111 R18 2.07187 -0.00002 0.00000 -0.00001 -0.00001 2.07185 R19 2.07250 0.00004 0.00000 0.00002 0.00002 2.07251 R20 2.07139 -0.00006 0.00000 -0.00004 -0.00004 2.07135 R21 2.66200 0.00004 0.00000 -0.00002 -0.00002 2.66197 R22 2.65798 0.00000 0.00000 0.00005 0.00005 2.65803 R23 2.63627 0.00000 0.00000 0.00004 0.00004 2.63631 R24 2.05794 0.00001 0.00000 0.00002 0.00002 2.05796 R25 2.63919 -0.00001 0.00000 -0.00006 -0.00006 2.63913 R26 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R27 2.63635 0.00001 0.00000 0.00005 0.00005 2.63640 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63980 -0.00001 0.00000 -0.00007 -0.00007 2.63974 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05473 R31 2.05525 -0.00001 0.00000 -0.00005 -0.00005 2.05520 R32 2.07666 -0.00004 0.00000 -0.00009 -0.00009 2.07658 R33 2.07687 -0.00003 0.00000 -0.00010 -0.00010 2.07677 R34 2.07073 -0.00001 0.00000 -0.00005 -0.00005 2.07068 A1 2.17511 0.00011 0.00000 0.00021 0.00021 2.17532 A2 2.08773 -0.00015 0.00000 -0.00081 -0.00081 2.08692 A3 2.02034 0.00005 0.00000 0.00060 0.00060 2.02094 A4 2.22422 -0.00042 0.00000 -0.00002 -0.00011 2.22412 A5 2.04884 0.00027 0.00000 0.00117 0.00109 2.04992 A6 2.00993 0.00016 0.00000 -0.00070 -0.00079 2.00914 A7 1.86975 0.00033 0.00000 0.00219 0.00186 1.87162 A8 2.00354 -0.00060 0.00000 -0.00638 -0.00641 1.99713 A9 1.91933 0.00049 0.00000 0.00615 0.00610 1.92543 A10 1.90109 -0.00100 0.00000 -0.02323 -0.02325 1.87785 A11 1.80588 0.00079 0.00000 0.02573 0.02570 1.83158 A12 1.95170 0.00012 0.00000 -0.00156 -0.00150 1.95020 A13 1.93943 0.00019 0.00000 -0.00089 -0.00089 1.93854 A14 1.93623 0.00008 0.00000 -0.00025 -0.00025 1.93598 A15 1.95204 -0.00054 0.00000 0.00104 0.00104 1.95308 A16 1.88270 -0.00002 0.00000 0.00193 0.00194 1.88464 A17 1.87238 0.00014 0.00000 -0.00020 -0.00020 1.87219 A18 1.87788 0.00016 0.00000 -0.00162 -0.00162 1.87626 A19 1.91868 0.00027 0.00000 0.00012 0.00012 1.91880 A20 1.91492 -0.00005 0.00000 -0.00099 -0.00098 1.91393 A21 1.89654 -0.00014 0.00000 -0.00023 -0.00023 1.89630 A22 1.91123 -0.00005 0.00000 0.00066 0.00066 1.91189 A23 1.92502 -0.00006 0.00000 -0.00026 -0.00026 1.92476 A24 1.89727 0.00003 0.00000 0.00069 0.00069 1.89796 A25 1.94707 0.00015 0.00000 -0.00025 -0.00025 1.94682 A26 1.91795 -0.00009 0.00000 -0.00018 -0.00018 1.91777 A27 1.96088 -0.00003 0.00000 0.00006 0.00006 1.96093 A28 1.87989 -0.00001 0.00000 0.00032 0.00032 1.88021 A29 1.88048 -0.00006 0.00000 -0.00016 -0.00016 1.88033 A30 1.87424 0.00004 0.00000 0.00024 0.00024 1.87448 A31 1.92818 -0.00009 0.00000 0.00075 0.00075 1.92893 A32 1.95218 0.00009 0.00000 0.00003 0.00003 1.95221 A33 1.94802 0.00000 0.00000 -0.00141 -0.00141 1.94661 A34 1.87364 -0.00002 0.00000 0.00006 0.00006 1.87370 A35 1.87908 0.00003 0.00000 0.00047 0.00047 1.87956 A36 1.87939 -0.00002 0.00000 0.00015 0.00015 1.87954 A37 2.10237 0.00008 0.00000 0.00000 0.00000 2.10237 A38 2.13464 -0.00006 0.00000 0.00004 0.00004 2.13468 A39 2.04618 -0.00002 0.00000 -0.00005 -0.00005 2.04613 A40 2.12271 0.00001 0.00000 0.00003 0.00003 2.12274 A41 2.09197 0.00002 0.00000 0.00008 0.00008 2.09205 A42 2.06850 -0.00004 0.00000 -0.00011 -0.00011 2.06839 A43 2.09361 -0.00001 0.00000 -0.00001 -0.00001 2.09360 A44 2.09392 0.00000 0.00000 -0.00004 -0.00004 2.09388 A45 2.09565 0.00000 0.00000 0.00005 0.00005 2.09570 A46 2.08757 0.00000 0.00000 -0.00001 -0.00001 2.08755 A47 2.09746 0.00000 0.00000 0.00006 0.00006 2.09752 A48 2.09816 0.00000 0.00000 -0.00004 -0.00004 2.09811 A49 2.09521 0.00001 0.00000 0.00001 0.00001 2.09522 A50 2.09562 0.00000 0.00000 -0.00003 -0.00003 2.09559 A51 2.09235 -0.00001 0.00000 0.00002 0.00002 2.09237 A52 2.12109 0.00000 0.00000 0.00003 0.00003 2.12112 A53 2.09098 -0.00001 0.00000 -0.00008 -0.00008 2.09090 A54 2.07111 0.00001 0.00000 0.00005 0.00005 2.07117 A55 1.94349 0.00009 0.00000 0.00043 0.00043 1.94392 A56 1.94616 -0.00003 0.00000 0.00004 0.00004 1.94620 A57 1.94711 0.00000 0.00000 -0.00007 -0.00007 1.94704 A58 1.85780 -0.00002 0.00000 -0.00015 -0.00015 1.85765 A59 1.88271 -0.00004 0.00000 -0.00012 -0.00012 1.88259 A60 1.88264 0.00000 0.00000 -0.00015 -0.00015 1.88249 D1 3.12529 0.00011 0.00000 0.01207 0.01207 3.13736 D2 0.00632 -0.00019 0.00000 -0.01396 -0.01397 -0.00765 D3 -0.01542 -0.00006 0.00000 0.00629 0.00629 -0.00913 D4 -3.13439 -0.00036 0.00000 -0.01975 -0.01975 3.12905 D5 2.10993 -0.00009 0.00000 -0.00433 -0.00433 2.10560 D6 -2.10095 -0.00008 0.00000 -0.00420 -0.00420 -2.10516 D7 0.00537 -0.00010 0.00000 -0.00442 -0.00442 0.00094 D8 -1.03252 0.00007 0.00000 0.00125 0.00126 -1.03126 D9 1.03979 0.00009 0.00000 0.00138 0.00138 1.04117 D10 -3.13708 0.00007 0.00000 0.00116 0.00116 -3.13592 D11 2.26892 -0.00065 0.00000 0.00000 0.00000 2.26892 D12 0.15571 0.00077 0.00000 0.03206 0.03208 0.18779 D13 -2.06304 0.00067 0.00000 0.03407 0.03409 -2.02895 D14 -0.89487 -0.00035 0.00000 0.02556 0.02554 -0.86932 D15 -3.00808 0.00107 0.00000 0.05762 0.05762 -2.95046 D16 1.05635 0.00097 0.00000 0.05963 0.05964 1.11599 D17 0.99453 -0.00045 0.00000 -0.02452 -0.02447 0.97006 D18 3.08897 -0.00029 0.00000 -0.02284 -0.02279 3.06618 D19 -1.09745 -0.00039 0.00000 -0.02437 -0.02432 -1.12177 D20 -1.10142 0.00026 0.00000 -0.00609 -0.00615 -1.10757 D21 0.99301 0.00042 0.00000 -0.00440 -0.00447 0.98854 D22 3.08978 0.00032 0.00000 -0.00593 -0.00600 3.08379 D23 -3.08651 -0.00017 0.00000 -0.02269 -0.02268 -3.10919 D24 -0.99208 -0.00001 0.00000 -0.02101 -0.02100 -1.01308 D25 1.10469 -0.00011 0.00000 -0.02254 -0.02253 1.08217 D26 1.19295 -0.00043 0.00000 -0.00124 -0.00129 1.19166 D27 -0.90983 -0.00050 0.00000 -0.00150 -0.00155 -0.91139 D28 -2.98201 -0.00042 0.00000 -0.00163 -0.00168 -2.98369 D29 -3.09780 0.00055 0.00000 0.01690 0.01696 -3.08084 D30 1.08260 0.00048 0.00000 0.01664 0.01669 1.09929 D31 -0.98957 0.00056 0.00000 0.01651 0.01656 -0.97301 D32 -1.05445 -0.00012 0.00000 0.00355 0.00355 -1.05091 D33 3.12595 -0.00019 0.00000 0.00328 0.00328 3.12923 D34 1.05377 -0.00011 0.00000 0.00315 0.00315 1.05692 D35 -3.07028 -0.00003 0.00000 0.00598 0.00598 -3.06430 D36 -0.98650 -0.00002 0.00000 0.00610 0.00610 -0.98040 D37 1.09907 -0.00005 0.00000 0.00632 0.00632 1.10539 D38 -0.96527 0.00003 0.00000 0.00525 0.00525 -0.96001 D39 1.11852 0.00005 0.00000 0.00537 0.00537 1.12389 D40 -3.07911 0.00002 0.00000 0.00559 0.00559 -3.07351 D41 1.12193 0.00001 0.00000 0.00636 0.00636 1.12828 D42 -3.07748 0.00002 0.00000 0.00648 0.00648 -3.07100 D43 -0.99192 -0.00001 0.00000 0.00670 0.00670 -0.98522 D44 -3.07929 0.00016 0.00000 -0.00127 -0.00127 -3.08055 D45 -0.99325 0.00014 0.00000 -0.00066 -0.00066 -0.99391 D46 1.11373 0.00018 0.00000 -0.00144 -0.00144 1.11230 D47 1.09660 -0.00010 0.00000 -0.00121 -0.00121 1.09539 D48 -3.10055 -0.00012 0.00000 -0.00060 -0.00060 -3.10115 D49 -0.99357 -0.00008 0.00000 -0.00138 -0.00138 -0.99495 D50 -1.00756 -0.00002 0.00000 -0.00171 -0.00171 -1.00927 D51 1.07847 -0.00004 0.00000 -0.00111 -0.00111 1.07737 D52 -3.09773 0.00000 0.00000 -0.00188 -0.00188 -3.09961 D53 1.07925 -0.00011 0.00000 -0.00108 -0.00108 1.07817 D54 -2.06256 -0.00010 0.00000 -0.00047 -0.00047 -2.06303 D55 -3.09962 0.00010 0.00000 -0.00124 -0.00124 -3.10087 D56 0.04176 0.00010 0.00000 -0.00063 -0.00063 0.04112 D57 -1.00400 0.00002 0.00000 -0.00016 -0.00016 -1.00416 D58 2.13738 0.00003 0.00000 0.00045 0.00045 2.13783 D59 -3.14116 0.00001 0.00000 0.00071 0.00071 -3.14045 D60 0.00232 0.00001 0.00000 0.00065 0.00065 0.00298 D61 0.00063 0.00000 0.00000 0.00013 0.00013 0.00076 D62 -3.13906 0.00001 0.00000 0.00007 0.00007 -3.13899 D63 -3.14083 -0.00001 0.00000 -0.00073 -0.00073 -3.14156 D64 -0.00130 -0.00001 0.00000 -0.00070 -0.00070 -0.00199 D65 0.00055 0.00000 0.00000 -0.00014 -0.00014 0.00042 D66 3.14009 0.00000 0.00000 -0.00010 -0.00010 3.13998 D67 -0.00095 0.00000 0.00000 -0.00010 -0.00010 -0.00105 D68 -3.14140 0.00000 0.00000 -0.00009 -0.00009 -3.14149 D69 3.13877 0.00000 0.00000 -0.00004 -0.00004 3.13873 D70 -0.00168 0.00000 0.00000 -0.00003 -0.00003 -0.00171 D71 0.00008 0.00000 0.00000 0.00007 0.00007 0.00014 D72 -3.14090 0.00000 0.00000 -0.00007 -0.00007 -3.14097 D73 3.14052 0.00000 0.00000 0.00006 0.00006 3.14058 D74 -0.00046 0.00000 0.00000 -0.00007 -0.00007 -0.00053 D75 0.00108 0.00000 0.00000 -0.00007 -0.00007 0.00101 D76 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14061 D77 -3.14112 0.00000 0.00000 0.00006 0.00006 -3.14106 D78 0.00037 0.00000 0.00000 0.00014 0.00014 0.00051 D79 -0.00142 0.00000 0.00000 0.00011 0.00011 -0.00131 D80 -3.14098 0.00000 0.00000 0.00008 0.00008 -3.14089 D81 3.14028 0.00000 0.00000 0.00003 0.00003 3.14031 D82 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.081499 0.001800 NO RMS Displacement 0.017474 0.001200 NO Predicted change in Energy=-1.420630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503192 -0.438343 0.536036 2 6 0 0.479297 0.413754 0.855409 3 6 0 1.490673 0.271817 1.963468 4 1 0 2.486341 0.446915 1.521680 5 6 0 1.514668 -1.114742 2.629035 6 1 0 1.675393 -1.906285 1.886078 7 1 0 2.317945 -1.178794 3.370351 8 1 0 0.572507 -1.337795 3.143634 9 14 0 1.266882 1.680853 3.257973 10 6 0 -0.366584 1.452069 4.184773 11 1 0 -0.558205 2.282839 4.873981 12 1 0 -1.197572 1.411978 3.471162 13 1 0 -0.389174 0.523578 4.766645 14 6 0 1.267408 3.360554 2.378948 15 1 0 1.203143 4.176237 3.108726 16 1 0 2.182717 3.515419 1.794966 17 1 0 0.415925 3.457224 1.695508 18 6 0 2.723384 1.627239 4.470349 19 6 0 4.040901 1.825072 4.012835 20 6 0 5.130597 1.789399 4.883195 21 6 0 4.928075 1.554192 6.244836 22 6 0 3.633259 1.356005 6.724976 23 6 0 2.548175 1.392060 5.846005 24 1 0 1.548462 1.235334 6.244515 25 1 0 3.466892 1.173207 7.783828 26 1 0 5.774497 1.526204 6.926386 27 1 0 6.136402 1.945787 4.500952 28 1 0 4.225564 2.012975 2.956158 29 6 0 -1.484125 -0.230366 -0.584061 30 1 0 -1.432888 -1.046506 -1.318105 31 1 0 -2.518931 -0.208922 -0.214647 32 1 0 -1.296856 0.710395 -1.113763 33 1 0 -0.623598 -1.358607 1.106923 34 1 0 0.575891 1.319885 0.252654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339162 0.000000 3 C 2.552917 1.506924 0.000000 4 H 3.269936 2.115004 1.103264 0.000000 5 C 2.984949 2.560086 1.538213 2.146894 0.000000 6 H 2.953591 2.806333 2.187290 2.515546 1.097433 7 H 4.066992 3.498824 2.183568 2.467563 1.094946 8 H 2.960694 2.883156 2.196969 3.078747 1.096464 9 Si 3.877254 2.828099 1.926450 2.454465 2.876163 10 C 4.111642 3.588631 3.126754 4.030084 3.542308 11 H 5.121096 4.551792 4.088178 4.886491 4.569479 12 H 3.538477 3.263511 3.286300 4.278205 3.801281 13 H 4.340085 4.008001 3.384525 4.336388 3.298194 14 C 4.578533 3.409680 3.124543 3.272613 4.489092 15 H 5.551996 4.444960 4.079067 4.251254 5.321805 16 H 4.942798 3.661247 3.320885 3.095576 4.751878 17 H 4.167085 3.157925 3.372493 3.657705 4.793911 18 C 5.491470 4.424507 3.105028 3.184965 3.517086 19 C 6.153045 4.964492 3.621626 3.243737 4.115733 20 C 7.456554 6.304764 4.906823 4.482648 5.156570 21 C 8.127684 7.080829 5.638292 5.431052 5.643454 22 C 7.657212 6.729571 5.332739 5.405197 5.231611 23 C 6.391947 5.490299 4.177003 4.426839 4.207266 24 H 6.292631 5.555229 4.388515 4.879179 4.312272 25 H 8.419569 7.583237 6.212450 6.379928 5.968063 26 H 9.170899 8.132247 6.674968 6.417763 6.602118 27 H 8.092518 6.902170 5.551919 4.944252 5.850756 28 H 5.850392 4.583140 3.390678 2.745026 4.151937 29 C 1.503363 2.518331 3.948609 4.545047 4.483176 30 H 2.161489 3.242372 4.588453 5.065080 4.926729 31 H 2.163184 3.243782 4.588270 5.338324 5.017665 32 H 2.161328 2.668399 4.175166 4.618177 5.024373 33 H 1.089631 2.102594 2.803942 3.619896 2.635996 34 H 2.082328 1.092573 2.205030 2.454042 3.529291 6 7 8 9 10 6 H 0.000000 7 H 1.773466 0.000000 8 H 1.766631 1.767268 0.000000 9 Si 3.862194 3.048761 3.099592 0.000000 10 C 4.553264 3.845961 3.122372 1.891960 0.000000 11 H 5.609392 4.745107 4.169125 2.510938 1.096314 12 H 4.666614 4.368194 3.286595 2.488228 1.096079 13 H 4.297015 3.489441 2.650227 2.521488 1.095984 14 C 5.305559 4.763631 4.810625 1.895805 3.094067 15 H 6.222135 5.476092 5.550088 2.500655 3.323103 16 H 5.446150 4.953358 5.288230 2.518884 4.058020 17 H 5.512695 5.283507 5.011367 2.514144 3.290806 18 C 4.501393 3.041085 3.895879 1.895818 3.108077 19 C 4.903239 3.522013 4.773782 2.878505 4.426581 20 C 5.880410 4.360031 5.794963 4.193020 5.551629 21 C 6.446209 4.748121 6.078817 4.726703 5.682227 22 C 6.155543 4.405538 5.426857 4.210151 4.739262 23 C 5.227031 3.576473 4.319512 2.902244 3.355461 24 H 5.374184 3.831571 4.145955 3.032689 2.820800 25 H 6.890298 5.131351 6.017807 5.057777 5.265596 26 H 7.347744 5.648907 7.040767 5.813756 6.725683 27 H 6.447994 5.061806 6.601603 5.032635 6.529361 28 H 4.796774 3.741384 4.960608 2.992523 4.786641 29 C 4.346590 5.567102 4.399073 5.097257 5.178925 30 H 4.546143 6.005653 4.900365 5.972248 6.136900 31 H 4.988632 6.098216 4.702064 5.473822 5.171691 32 H 4.967929 6.061608 5.080849 5.160099 5.430467 33 H 2.488452 3.715927 2.362052 4.176033 4.176016 34 H 3.779570 4.358690 3.926963 3.104789 4.045651 11 12 13 14 15 11 H 0.000000 12 H 1.770619 0.000000 13 H 1.770619 1.766646 0.000000 14 C 3.274068 3.326561 4.061255 0.000000 15 H 3.131043 3.679120 4.315796 1.096378 0.000000 16 H 4.302586 4.319775 4.939293 1.096727 1.766978 17 H 3.525734 3.152674 4.322771 1.096111 1.770276 18 C 3.370691 4.051988 3.315702 3.081915 3.265355 19 C 4.701372 5.282580 4.678428 3.566448 3.794504 20 C 5.710169 6.494768 5.664253 4.864566 4.926523 21 C 5.701704 6.725849 5.614299 5.622145 5.530409 22 C 4.674780 5.824720 4.550601 5.338860 5.190033 23 C 3.374598 4.435189 3.247661 4.187578 4.129582 24 H 2.722806 3.906839 2.538726 4.420199 4.312926 25 H 5.089194 6.357147 4.939095 6.231768 5.999944 26 H 6.699849 7.782118 6.607616 6.660171 6.518779 27 H 6.713458 7.425133 6.684043 5.496505 5.590192 28 H 5.160941 5.480587 5.176097 3.301488 3.719947 29 C 6.079782 4.384546 5.513384 5.407870 6.346356 30 H 7.084599 5.388562 6.370140 6.354681 7.336385 31 H 5.995620 4.237747 5.466781 5.814143 6.642911 32 H 6.234683 4.639355 5.952981 5.079156 6.007618 33 H 5.239764 3.687169 4.122031 5.240652 6.162686 34 H 4.854907 3.675928 4.684183 3.027153 4.087707 16 17 18 19 20 16 H 0.000000 17 H 1.770546 0.000000 18 C 3.318918 4.046351 0.000000 19 C 3.350979 4.601562 1.408654 0.000000 20 C 4.605030 5.930525 2.447736 1.395076 0.000000 21 C 5.584330 6.684117 2.831042 2.417081 1.396569 22 C 5.574239 6.329448 2.446382 2.782428 2.412884 23 C 4.588369 5.102746 1.406569 2.403381 2.784561 24 H 5.039797 5.187764 2.163723 3.397122 3.871934 25 H 6.557555 7.182811 3.426090 3.869729 3.400188 26 H 6.571859 7.733383 3.918114 3.403448 2.158358 27 H 5.041600 6.548192 3.427988 2.154984 1.087295 28 H 2.789073 4.264791 2.167513 1.089024 2.140687 29 C 5.756423 4.733387 6.833805 7.475439 8.816171 30 H 6.601134 5.725693 7.611157 8.162552 9.464555 31 H 6.325722 5.069783 7.266536 8.064747 9.407261 32 H 5.332569 4.286105 6.941559 7.484394 8.856630 33 H 5.666122 4.961781 5.606264 6.351196 7.568416 34 H 3.127457 2.583726 4.742905 5.138139 6.512120 21 22 23 24 25 21 C 0.000000 22 C 1.395121 0.000000 23 C 2.418527 1.396888 0.000000 24 H 3.394622 2.142845 1.087567 0.000000 25 H 2.156085 1.087318 2.155712 2.460431 0.000000 26 H 1.087071 2.157413 3.405050 4.290563 2.486936 27 H 2.157437 3.399979 3.871841 4.959229 4.301214 28 H 3.394025 3.871231 3.398585 4.311020 4.958547 29 C 9.535973 9.062352 7.761279 7.614086 9.823653 30 H 10.218785 9.804543 8.551020 8.443249 10.572614 31 H 10.014559 9.405149 8.060411 7.768548 10.085434 32 H 9.675264 9.282709 7.980432 7.906684 10.103198 33 H 8.105777 7.553309 6.331288 6.151522 8.229414 34 H 7.409633 7.158196 5.931331 6.070868 8.068332 26 27 28 29 30 26 H 0.000000 27 H 2.487922 0.000000 28 H 4.289388 2.458090 0.000000 29 C 10.591503 9.416233 7.082816 0.000000 30 H 11.248861 10.005469 7.723201 1.098877 0.000000 31 H 11.080883 10.089324 7.776828 1.098977 1.760300 32 H 10.738416 9.397050 6.982700 1.095758 1.773967 33 H 9.117231 8.254457 6.188829 2.207456 2.575484 34 H 8.462079 7.025602 4.594500 2.710541 3.478833 31 32 33 34 31 H 0.000000 32 H 1.773984 0.000000 33 H 2.580817 3.108937 0.000000 34 H 3.483323 2.397030 3.056610 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2789989 0.2943976 0.2887740 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.4859485807 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001604 0.006828 0.000381 Rot= 1.000000 -0.000516 -0.000170 -0.000344 Ang= -0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943337079 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391617 0.000378561 0.000541999 2 6 0.000627661 -0.000371849 -0.000845128 3 6 -0.000123221 -0.000643928 0.000166068 4 1 -0.000067563 0.000736856 0.000177914 5 6 -0.000031078 -0.000023296 -0.000016201 6 1 0.000005784 -0.000018084 0.000003064 7 1 0.000018633 -0.000018827 -0.000010059 8 1 0.000001710 0.000011081 -0.000010433 9 14 -0.000008506 -0.000013570 -0.000029490 10 6 -0.000001955 -0.000029731 -0.000000369 11 1 0.000006753 0.000008016 -0.000004841 12 1 -0.000002540 0.000004651 -0.000001512 13 1 -0.000004726 0.000008089 0.000012972 14 6 -0.000026397 0.000002617 0.000015201 15 1 0.000008334 -0.000008754 0.000002996 16 1 -0.000000625 -0.000002809 -0.000002735 17 1 0.000011220 0.000000332 -0.000019085 18 6 0.000000391 0.000005092 0.000012114 19 6 0.000029943 -0.000003912 0.000007882 20 6 -0.000012618 0.000011070 -0.000027543 21 6 -0.000011891 -0.000018993 0.000017620 22 6 0.000022779 0.000013738 0.000002884 23 6 -0.000003054 -0.000005727 -0.000019646 24 1 0.000002086 -0.000000156 0.000002070 25 1 0.000000407 0.000001037 0.000000613 26 1 0.000004909 0.000002946 -0.000004932 27 1 0.000003598 0.000001196 0.000000749 28 1 -0.000003819 -0.000004823 -0.000000878 29 6 -0.000029882 -0.000013362 -0.000003152 30 1 0.000002938 0.000001143 0.000001095 31 1 0.000002348 0.000002022 0.000006866 32 1 -0.000000557 0.000004905 -0.000001599 33 1 -0.000005652 -0.000000853 0.000019784 34 1 -0.000023792 -0.000014678 0.000005710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845128 RMS 0.000168249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598255 RMS 0.000074836 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 27 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.41D-04 DEPred=-1.42D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.1467D+00 3.8369D-01 Trust test= 9.93D-01 RLast= 1.28D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00116 0.00181 0.00224 0.00257 Eigenvalues --- 0.00321 0.01244 0.01274 0.01958 0.02012 Eigenvalues --- 0.02089 0.02136 0.02146 0.02368 0.02420 Eigenvalues --- 0.02490 0.02634 0.02717 0.02913 0.03026 Eigenvalues --- 0.03191 0.03597 0.03677 0.04053 0.04390 Eigenvalues --- 0.05151 0.05304 0.05364 0.05408 0.05496 Eigenvalues --- 0.07111 0.07140 0.08177 0.08902 0.12027 Eigenvalues --- 0.12145 0.12569 0.12994 0.13399 0.14208 Eigenvalues --- 0.14394 0.14486 0.15062 0.15263 0.15777 Eigenvalues --- 0.15908 0.15975 0.16004 0.16008 0.16069 Eigenvalues --- 0.16132 0.16224 0.16522 0.16710 0.17067 Eigenvalues --- 0.17550 0.18080 0.19056 0.19697 0.19773 Eigenvalues --- 0.19896 0.21364 0.21973 0.22015 0.23468 Eigenvalues --- 0.27934 0.32303 0.32893 0.33661 0.33813 Eigenvalues --- 0.33875 0.33951 0.33981 0.34021 0.34065 Eigenvalues --- 0.34074 0.34146 0.34283 0.34440 0.34518 Eigenvalues --- 0.34615 0.34943 0.35117 0.35125 0.35128 Eigenvalues --- 0.35152 0.35291 0.36105 0.41048 0.41380 Eigenvalues --- 0.43246 0.45585 0.45847 0.46359 0.59833 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.85116310D-07 EMin= 9.39747519D-04 Quartic linear search produced a step of 0.00862. Iteration 1 RMS(Cart)= 0.00352897 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53065 -0.00007 0.00000 -0.00010 -0.00010 2.53055 R2 2.84094 0.00001 0.00000 0.00000 -0.00001 2.84094 R3 2.05910 0.00001 0.00000 -0.00001 -0.00001 2.05910 R4 2.84767 0.00008 -0.00001 0.00040 0.00039 2.84806 R5 2.06466 -0.00002 0.00000 -0.00008 -0.00008 2.06459 R6 2.08487 -0.00001 -0.00001 -0.00005 -0.00005 2.08481 R7 2.90680 0.00003 -0.00001 0.00011 0.00011 2.90691 R8 3.64046 -0.00004 0.00002 -0.00028 -0.00027 3.64020 R9 2.07385 0.00001 0.00000 0.00002 0.00002 2.07387 R10 2.06915 0.00001 0.00000 0.00001 0.00001 2.06916 R11 2.07202 -0.00001 0.00000 -0.00003 -0.00003 2.07198 R12 3.57529 0.00001 0.00000 0.00005 0.00005 3.57533 R13 3.58255 -0.00001 0.00000 0.00001 0.00001 3.58256 R14 3.58258 0.00002 0.00000 0.00004 0.00004 3.58262 R15 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 R16 2.07129 0.00000 0.00000 0.00001 0.00001 2.07130 R17 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R18 2.07185 0.00000 0.00000 -0.00001 -0.00001 2.07184 R19 2.07251 0.00000 0.00000 0.00001 0.00001 2.07253 R20 2.07135 0.00000 0.00000 -0.00001 -0.00001 2.07134 R21 2.66197 0.00001 0.00000 0.00003 0.00003 2.66200 R22 2.65803 -0.00001 0.00000 0.00000 0.00000 2.65803 R23 2.63631 -0.00001 0.00000 -0.00003 -0.00003 2.63628 R24 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R25 2.63913 0.00002 0.00000 0.00003 0.00003 2.63917 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63640 -0.00001 0.00000 -0.00003 -0.00003 2.63637 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63974 0.00001 0.00000 0.00002 0.00002 2.63975 R30 2.05473 0.00000 0.00000 0.00001 0.00001 2.05474 R31 2.05520 0.00000 0.00000 -0.00001 -0.00001 2.05520 R32 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R33 2.07677 0.00000 0.00000 -0.00001 -0.00001 2.07676 R34 2.07068 0.00001 0.00000 0.00002 0.00002 2.07070 A1 2.17532 0.00002 0.00000 0.00013 0.00013 2.17545 A2 2.08692 -0.00002 -0.00001 -0.00009 -0.00010 2.08682 A3 2.02094 0.00000 0.00001 -0.00003 -0.00003 2.02091 A4 2.22412 -0.00015 0.00000 -0.00069 -0.00070 2.22342 A5 2.04992 0.00006 0.00001 0.00026 0.00027 2.05019 A6 2.00914 0.00009 -0.00001 0.00044 0.00043 2.00957 A7 1.87162 0.00003 0.00002 0.00018 0.00019 1.87181 A8 1.99713 0.00000 -0.00006 -0.00042 -0.00047 1.99666 A9 1.92543 -0.00007 0.00005 -0.00027 -0.00022 1.92521 A10 1.87785 0.00019 -0.00020 -0.00005 -0.00026 1.87759 A11 1.83158 -0.00022 0.00022 0.00031 0.00053 1.83211 A12 1.95020 0.00006 -0.00001 0.00031 0.00030 1.95050 A13 1.93854 0.00002 -0.00001 0.00010 0.00009 1.93863 A14 1.93598 0.00002 0.00000 0.00004 0.00004 1.93602 A15 1.95308 -0.00002 0.00001 -0.00008 -0.00007 1.95301 A16 1.88464 -0.00002 0.00002 -0.00015 -0.00014 1.88450 A17 1.87219 0.00000 0.00000 -0.00002 -0.00002 1.87217 A18 1.87626 0.00001 -0.00001 0.00011 0.00009 1.87635 A19 1.91880 0.00000 0.00000 -0.00007 -0.00007 1.91872 A20 1.91393 -0.00001 -0.00001 -0.00027 -0.00028 1.91365 A21 1.89630 0.00001 0.00000 0.00035 0.00035 1.89665 A22 1.91189 0.00000 0.00001 0.00005 0.00006 1.91194 A23 1.92476 -0.00001 0.00000 -0.00001 -0.00001 1.92475 A24 1.89796 0.00000 0.00001 -0.00005 -0.00004 1.89792 A25 1.94682 -0.00002 0.00000 -0.00009 -0.00009 1.94673 A26 1.91777 0.00000 0.00000 -0.00001 -0.00001 1.91776 A27 1.96093 0.00002 0.00000 0.00016 0.00016 1.96110 A28 1.88021 0.00000 0.00000 -0.00010 -0.00010 1.88011 A29 1.88033 0.00000 0.00000 -0.00001 -0.00001 1.88031 A30 1.87448 0.00000 0.00000 0.00005 0.00005 1.87453 A31 1.92893 -0.00001 0.00001 -0.00002 -0.00002 1.92891 A32 1.95221 -0.00001 0.00000 -0.00035 -0.00035 1.95186 A33 1.94661 0.00002 -0.00001 0.00029 0.00028 1.94689 A34 1.87370 0.00000 0.00000 -0.00003 -0.00003 1.87368 A35 1.87956 0.00001 0.00000 0.00016 0.00016 1.87972 A36 1.87954 -0.00001 0.00000 -0.00004 -0.00004 1.87950 A37 2.10237 0.00002 0.00000 0.00012 0.00012 2.10250 A38 2.13468 -0.00001 0.00000 -0.00011 -0.00011 2.13457 A39 2.04613 0.00000 0.00000 -0.00001 -0.00001 2.04612 A40 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A41 2.09205 0.00000 0.00000 -0.00003 -0.00003 2.09202 A42 2.06839 0.00000 0.00000 0.00003 0.00003 2.06842 A43 2.09360 0.00000 0.00000 0.00001 0.00001 2.09361 A44 2.09388 0.00000 0.00000 0.00002 0.00002 2.09390 A45 2.09570 -0.00001 0.00000 -0.00002 -0.00002 2.09568 A46 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A47 2.09752 0.00000 0.00000 -0.00001 -0.00001 2.09751 A48 2.09811 0.00000 0.00000 0.00001 0.00001 2.09812 A49 2.09522 0.00000 0.00000 -0.00001 -0.00001 2.09521 A50 2.09559 0.00000 0.00000 0.00002 0.00002 2.09561 A51 2.09237 0.00000 0.00000 -0.00001 -0.00001 2.09236 A52 2.12112 0.00000 0.00000 0.00001 0.00001 2.12113 A53 2.09090 0.00000 0.00000 0.00001 0.00001 2.09091 A54 2.07117 0.00000 0.00000 -0.00003 -0.00003 2.07114 A55 1.94392 0.00000 0.00000 -0.00001 0.00000 1.94392 A56 1.94620 -0.00001 0.00000 -0.00001 -0.00001 1.94618 A57 1.94704 0.00000 0.00000 0.00004 0.00004 1.94708 A58 1.85765 0.00001 0.00000 0.00003 0.00003 1.85768 A59 1.88259 0.00000 0.00000 -0.00005 -0.00005 1.88253 A60 1.88249 0.00000 0.00000 -0.00001 -0.00001 1.88248 D1 3.13736 -0.00016 0.00010 -0.00027 -0.00017 3.13719 D2 -0.00765 0.00016 -0.00012 0.00024 0.00012 -0.00753 D3 -0.00913 -0.00015 0.00005 0.00004 0.00010 -0.00903 D4 3.12905 0.00017 -0.00017 0.00056 0.00039 3.12944 D5 2.10560 0.00000 -0.00004 -0.00026 -0.00030 2.10530 D6 -2.10516 0.00000 -0.00004 -0.00023 -0.00027 -2.10542 D7 0.00094 0.00000 -0.00004 -0.00022 -0.00026 0.00069 D8 -1.03126 -0.00001 0.00001 -0.00057 -0.00055 -1.03182 D9 1.04117 0.00000 0.00001 -0.00054 -0.00053 1.04064 D10 -3.13592 0.00000 0.00001 -0.00052 -0.00051 -3.13643 D11 2.26892 0.00060 0.00000 0.00000 0.00000 2.26893 D12 0.18779 0.00034 0.00028 0.00020 0.00048 0.18826 D13 -2.02895 0.00032 0.00029 0.00033 0.00063 -2.02832 D14 -0.86932 0.00029 0.00022 -0.00050 -0.00028 -0.86960 D15 -2.95046 0.00002 0.00050 -0.00030 0.00019 -2.95027 D16 1.11599 0.00000 0.00051 -0.00017 0.00034 1.11633 D17 0.97006 0.00007 -0.00021 -0.00046 -0.00067 0.96939 D18 3.06618 0.00006 -0.00020 -0.00056 -0.00076 3.06542 D19 -1.12177 0.00007 -0.00021 -0.00045 -0.00066 -1.12243 D20 -1.10757 -0.00010 -0.00005 -0.00039 -0.00045 -1.10802 D21 0.98854 -0.00011 -0.00004 -0.00049 -0.00053 0.98801 D22 3.08379 -0.00010 -0.00005 -0.00038 -0.00043 3.08335 D23 -3.10919 0.00002 -0.00020 -0.00091 -0.00110 -3.11029 D24 -1.01308 0.00002 -0.00018 -0.00101 -0.00119 -1.01426 D25 1.08217 0.00003 -0.00019 -0.00089 -0.00109 1.08108 D26 1.19166 0.00003 -0.00001 -0.00300 -0.00301 1.18865 D27 -0.91139 0.00003 -0.00001 -0.00285 -0.00286 -0.91425 D28 -2.98369 0.00003 -0.00001 -0.00284 -0.00285 -2.98654 D29 -3.08084 -0.00009 0.00015 -0.00275 -0.00261 -3.08345 D30 1.09929 -0.00009 0.00014 -0.00260 -0.00245 1.09684 D31 -0.97301 -0.00009 0.00014 -0.00259 -0.00245 -0.97545 D32 -1.05091 0.00004 0.00003 -0.00248 -0.00245 -1.05336 D33 3.12923 0.00004 0.00003 -0.00233 -0.00230 3.12693 D34 1.05692 0.00004 0.00003 -0.00232 -0.00229 1.05464 D35 -3.06430 0.00001 0.00005 0.00218 0.00223 -3.06207 D36 -0.98040 0.00000 0.00005 0.00199 0.00204 -0.97836 D37 1.10539 0.00001 0.00005 0.00214 0.00220 1.10758 D38 -0.96001 0.00000 0.00005 0.00182 0.00187 -0.95814 D39 1.12389 -0.00001 0.00005 0.00163 0.00168 1.12557 D40 -3.07351 0.00000 0.00005 0.00179 0.00184 -3.07167 D41 1.12828 0.00000 0.00005 0.00179 0.00185 1.13013 D42 -3.07100 -0.00001 0.00006 0.00160 0.00166 -3.06934 D43 -0.98522 0.00001 0.00006 0.00176 0.00181 -0.98340 D44 -3.08055 0.00000 -0.00001 -0.00223 -0.00224 -3.08279 D45 -0.99391 0.00000 -0.00001 -0.00251 -0.00251 -0.99642 D46 1.11230 -0.00001 -0.00001 -0.00260 -0.00261 1.10968 D47 1.09539 0.00000 -0.00001 -0.00200 -0.00201 1.09339 D48 -3.10115 0.00000 -0.00001 -0.00228 -0.00228 -3.10344 D49 -0.99495 -0.00001 -0.00001 -0.00237 -0.00238 -0.99733 D50 -1.00927 0.00001 -0.00001 -0.00199 -0.00200 -1.01128 D51 1.07737 0.00000 -0.00001 -0.00227 -0.00228 1.07509 D52 -3.09961 -0.00001 -0.00002 -0.00236 -0.00238 -3.10199 D53 1.07817 -0.00001 -0.00001 -0.00224 -0.00225 1.07592 D54 -2.06303 -0.00001 0.00000 -0.00227 -0.00227 -2.06530 D55 -3.10087 0.00000 -0.00001 -0.00211 -0.00212 -3.10299 D56 0.04112 0.00000 -0.00001 -0.00214 -0.00215 0.03898 D57 -1.00416 0.00000 0.00000 -0.00208 -0.00208 -1.00624 D58 2.13783 0.00000 0.00000 -0.00211 -0.00211 2.13572 D59 -3.14045 0.00000 0.00001 -0.00010 -0.00009 -3.14055 D60 0.00298 0.00000 0.00001 -0.00020 -0.00019 0.00279 D61 0.00076 0.00000 0.00000 -0.00007 -0.00007 0.00069 D62 -3.13899 0.00000 0.00000 -0.00017 -0.00017 -3.13916 D63 -3.14156 0.00000 -0.00001 0.00018 0.00017 -3.14139 D64 -0.00199 0.00000 -0.00001 0.00010 0.00010 -0.00190 D65 0.00042 0.00000 0.00000 0.00015 0.00015 0.00056 D66 3.13998 0.00000 0.00000 0.00007 0.00007 3.14006 D67 -0.00105 0.00000 0.00000 0.00007 0.00007 -0.00098 D68 -3.14149 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D69 3.13873 0.00000 0.00000 0.00017 0.00017 3.13890 D70 -0.00171 0.00000 0.00000 0.00008 0.00008 -0.00163 D71 0.00014 0.00000 0.00000 -0.00015 -0.00015 0.00000 D72 -3.14097 0.00000 0.00000 -0.00002 -0.00002 -3.14099 D73 3.14058 0.00000 0.00000 -0.00005 -0.00005 3.14053 D74 -0.00053 0.00000 0.00000 0.00007 0.00007 -0.00046 D75 0.00101 0.00000 0.00000 0.00022 0.00022 0.00123 D76 -3.14061 0.00000 0.00000 0.00006 0.00006 -3.14055 D77 -3.14106 0.00000 0.00000 0.00010 0.00010 -3.14096 D78 0.00051 0.00000 0.00000 -0.00006 -0.00006 0.00044 D79 -0.00131 0.00000 0.00000 -0.00023 -0.00023 -0.00153 D80 -3.14089 0.00000 0.00000 -0.00015 -0.00015 -3.14105 D81 3.14031 0.00000 0.00000 -0.00007 -0.00007 3.14025 D82 0.00072 0.00000 0.00000 0.00001 0.00001 0.00073 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011590 0.001800 NO RMS Displacement 0.003529 0.001200 NO Predicted change in Energy=-3.554487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503426 -0.438657 0.537629 2 6 0 0.478303 0.415028 0.854883 3 6 0 1.491915 0.273889 1.961278 4 1 0 2.486667 0.450290 1.518017 5 6 0 1.518645 -1.113348 2.625456 6 1 0 1.678501 -1.904088 1.881440 7 1 0 2.323628 -1.177446 3.364923 8 1 0 0.577790 -1.337720 3.141831 9 14 0 1.267684 1.681610 3.256928 10 6 0 -0.366486 1.452236 4.182390 11 1 0 -0.559400 2.283509 4.870634 12 1 0 -1.196772 1.410966 3.468025 13 1 0 -0.388997 0.524275 4.765114 14 6 0 1.269021 3.361916 2.379050 15 1 0 1.202224 4.177030 3.109228 16 1 0 2.185932 3.517720 1.797822 17 1 0 0.419498 3.458470 1.693167 18 6 0 2.723303 1.627114 4.470358 19 6 0 4.041479 1.822669 4.013712 20 6 0 5.130401 1.786378 4.884988 21 6 0 4.926458 1.552747 6.246707 22 6 0 3.630989 1.356924 6.726010 23 6 0 2.546674 1.393491 5.846096 24 1 0 1.546441 1.238475 6.243962 25 1 0 3.463497 1.175423 7.784911 26 1 0 5.772298 1.524268 6.928958 27 1 0 6.136742 1.940968 4.503424 28 1 0 4.227239 2.009146 2.956975 29 6 0 -1.487231 -0.232437 -0.580268 30 1 0 -1.436004 -1.048369 -1.314556 31 1 0 -2.521249 -0.213058 -0.208556 32 1 0 -1.302989 0.708754 -1.110293 33 1 0 -0.621124 -1.358994 1.108956 34 1 0 0.572223 1.321448 0.252215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339111 0.000000 3 C 2.552623 1.507130 0.000000 4 H 3.269869 2.115306 1.103236 0.000000 5 C 2.983790 2.559918 1.538270 2.146731 0.000000 6 H 2.951969 2.805815 2.187413 2.515613 1.097444 7 H 4.065912 3.498786 2.183653 2.467219 1.094951 8 H 2.959596 2.883081 2.196956 3.078565 1.096446 9 Si 3.876461 2.827928 1.926309 2.454767 2.876375 10 C 4.108347 3.586331 3.126579 4.030293 3.544006 11 H 5.117446 4.549099 4.087887 4.886641 4.571404 12 H 3.533986 3.259798 3.285160 4.277050 3.802049 13 H 4.337276 4.006751 3.385561 4.338036 3.301370 14 C 4.580039 3.410641 3.124120 3.271331 4.488989 15 H 5.552200 4.445086 4.078752 4.250922 5.321866 16 H 4.947085 3.664946 3.321267 3.094812 4.751531 17 H 4.168292 3.157328 3.370982 3.654178 4.793622 18 C 5.490496 4.425024 3.105321 3.187040 3.516390 19 C 6.152472 4.965469 3.620978 3.244897 4.112437 20 C 7.455891 6.305899 4.906555 4.484523 5.153511 21 C 8.126678 7.081826 5.638835 5.434013 5.642226 22 C 7.655949 6.730285 5.333973 5.408756 5.232474 23 C 6.390595 5.490698 4.178258 4.430067 4.208754 24 H 6.291022 5.555282 4.390306 4.882603 4.315719 25 H 8.418125 7.583857 6.214065 6.383884 5.970000 26 H 9.169890 8.133339 6.675551 6.420832 6.600812 27 H 8.092094 6.903498 5.551223 4.945485 5.846575 28 H 5.850142 4.584160 3.388882 2.744124 4.146849 29 C 1.503360 2.518370 3.948561 4.545413 4.481960 30 H 2.161490 3.242309 4.588264 5.065254 4.925228 31 H 2.163168 3.243872 4.588113 5.338568 5.016263 32 H 2.161365 2.668556 4.175541 4.619125 5.023694 33 H 1.089628 2.102486 2.803158 3.619282 2.634146 34 H 2.082415 1.092532 2.205473 2.454846 3.529338 6 7 8 9 10 6 H 0.000000 7 H 1.773393 0.000000 8 H 1.766614 1.767317 0.000000 9 Si 3.862379 3.049734 3.099283 0.000000 10 C 4.554256 3.849700 3.123823 1.891984 0.000000 11 H 5.610655 4.749444 4.170762 2.510889 1.096317 12 H 4.666266 4.370781 3.287970 2.488244 1.096083 13 H 4.299659 3.494956 2.652687 2.521635 1.095986 14 C 5.305289 4.763397 4.811051 1.895811 3.094156 15 H 6.222082 5.476617 5.550085 2.500644 3.322202 16 H 5.446144 4.951702 5.288457 2.518624 4.057983 17 H 5.511585 5.283200 5.012696 2.514359 3.292261 18 C 4.501500 3.040934 3.893386 1.895840 3.108103 19 C 4.900915 3.517474 4.769211 2.878638 4.426717 20 C 5.878474 4.355780 5.790065 4.193106 5.551671 21 C 6.446277 4.746931 6.075028 4.726733 5.682144 22 C 6.157619 4.407848 5.424894 4.210126 4.739081 23 C 5.229365 3.579900 4.318457 2.902175 3.355275 24 H 5.378173 3.837910 4.147081 3.032564 2.820472 25 H 6.893517 5.135327 6.016759 5.057712 5.265316 26 H 7.347806 5.647559 7.036777 5.813786 6.725585 27 H 6.444779 5.055742 6.595884 5.032767 6.529464 28 H 4.792311 3.734236 4.955216 2.992693 4.786867 29 C 4.344684 5.565988 4.397724 5.096784 5.174660 30 H 4.543873 6.004084 4.898823 5.971698 6.132969 31 H 4.986538 6.096936 4.700425 5.473149 5.166877 32 H 4.966557 6.061160 5.079955 5.160177 5.426076 33 H 2.486389 3.714015 2.360175 4.174524 4.172990 34 H 3.779194 4.358996 3.926969 3.105106 4.042840 11 12 13 14 15 11 H 0.000000 12 H 1.770561 0.000000 13 H 1.770615 1.766681 0.000000 14 C 3.273237 3.327493 4.061346 0.000000 15 H 3.129104 3.678998 4.314691 1.096372 0.000000 16 H 4.301429 4.320958 4.939210 1.096734 1.766962 17 H 3.526340 3.155111 4.324353 1.096106 1.770372 18 C 3.371530 4.051960 3.315049 3.081889 3.266256 19 C 4.702636 5.282665 4.677558 3.567622 3.797694 20 C 5.711496 6.494755 5.663129 4.865419 4.929414 21 C 5.702826 6.725706 5.613104 5.622162 5.531777 22 C 4.675504 5.824488 4.549583 5.338066 5.189702 23 C 3.375108 4.434966 3.246879 4.186586 4.128690 24 H 2.722626 3.906507 2.538305 4.418542 4.310470 25 H 5.089654 6.356816 4.938106 6.230555 5.998752 26 H 6.701012 7.781957 6.606343 6.660190 6.520205 27 H 6.714946 7.425187 6.682872 5.497888 5.594035 28 H 5.162294 5.480774 5.175311 3.303791 3.724731 29 C 6.074799 4.378792 5.509250 5.410532 6.347357 30 H 7.080001 5.383181 6.366460 6.356925 7.337227 31 H 5.989980 4.231895 5.461460 5.817413 6.644156 32 H 6.229306 4.633074 5.948934 5.082324 6.009108 33 H 5.236588 3.683647 4.119232 5.241448 6.162243 34 H 4.851384 3.671348 4.682487 3.028608 4.088248 16 17 18 19 20 16 H 0.000000 17 H 1.770523 0.000000 18 C 3.317470 4.046502 0.000000 19 C 3.350586 4.602122 1.408672 0.000000 20 C 4.604133 5.930955 2.447734 1.395059 0.000000 21 C 5.582489 6.684250 2.831049 2.417088 1.396587 22 C 5.571738 6.329272 2.446398 2.782441 2.412888 23 C 4.585958 5.102533 1.406568 2.403387 2.784552 24 H 5.037069 5.187304 2.163727 3.397133 3.871922 25 H 6.554675 7.182450 3.426102 3.869746 3.400204 26 H 6.569965 7.733507 3.918120 3.403445 2.158367 27 H 5.041362 6.548835 3.427997 2.154980 1.087296 28 H 2.790406 4.265752 2.167510 1.089024 2.140692 29 C 5.762908 4.735706 6.833399 7.476279 8.816898 30 H 6.607154 5.727206 7.610734 8.163095 9.465084 31 H 6.332599 5.073920 7.265246 8.064808 9.406895 32 H 5.340411 4.288040 6.942483 7.487294 8.859637 33 H 5.668901 4.963079 5.603664 6.348263 7.565171 34 H 3.133141 2.581963 4.744819 5.141578 6.515807 21 22 23 24 25 21 C 0.000000 22 C 1.395105 0.000000 23 C 2.418516 1.396898 0.000000 24 H 3.394597 2.142835 1.087563 0.000000 25 H 2.156084 1.087322 2.155719 2.460408 0.000000 26 H 1.087071 2.157405 3.405047 4.290544 2.486948 27 H 2.157439 3.399970 3.871833 4.959218 4.301216 28 H 3.394046 3.871244 3.398581 4.311020 4.958565 29 C 9.535716 9.061122 7.759780 7.611627 9.821813 30 H 10.218582 9.803599 8.549815 8.441316 10.571219 31 H 10.012833 9.402291 8.057522 7.764537 10.081695 32 H 9.676972 9.282882 7.979982 7.904740 10.102565 33 H 8.102492 7.550362 6.328634 6.149265 8.226528 34 H 7.412611 7.160121 5.932551 6.070998 8.069840 26 27 28 29 30 26 H 0.000000 27 H 2.487906 0.000000 28 H 4.289402 2.458121 0.000000 29 C 10.591282 9.417674 7.084627 0.000000 30 H 11.248716 10.006574 7.724422 1.098885 0.000000 31 H 11.079050 10.089767 7.778230 1.098972 1.760323 32 H 10.740313 9.401158 6.986924 1.095770 1.773950 33 H 9.113806 8.251116 6.185964 2.207431 2.575642 34 H 8.465272 7.029969 4.598673 2.710892 3.479049 31 32 33 34 31 H 0.000000 32 H 1.773986 0.000000 33 H 2.580598 3.108953 0.000000 34 H 3.483761 2.397549 3.056608 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2791941 0.2944513 0.2887620 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.5062062047 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000309 0.000307 -0.000270 Rot= 1.000000 0.000027 0.000055 0.000082 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943337419 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459147 0.000368989 0.000509050 2 6 0.000712916 -0.000400423 -0.000729220 3 6 -0.000161837 -0.000721161 0.000084534 4 1 -0.000065488 0.000770755 0.000163850 5 6 -0.000005457 -0.000008069 0.000006681 6 1 -0.000000869 -0.000000947 -0.000004310 7 1 0.000001741 -0.000003932 -0.000002273 8 1 0.000001523 0.000001121 0.000007429 9 14 -0.000018454 0.000002678 -0.000014996 10 6 -0.000007260 -0.000014815 -0.000000366 11 1 0.000010623 0.000004774 0.000003895 12 1 0.000005488 0.000001011 -0.000002142 13 1 -0.000001317 0.000004129 0.000005146 14 6 0.000000644 -0.000007328 0.000011527 15 1 0.000000669 -0.000001485 -0.000001695 16 1 -0.000003066 0.000002728 -0.000003320 17 1 0.000000471 0.000005425 -0.000003702 18 6 0.000002873 -0.000008119 0.000013385 19 6 0.000007561 -0.000001814 -0.000000874 20 6 -0.000004115 -0.000000353 -0.000012881 21 6 -0.000002822 0.000002733 0.000007034 22 6 0.000013366 -0.000005388 0.000000060 23 6 0.000000747 0.000008884 -0.000013903 24 1 0.000000549 0.000000532 -0.000001311 25 1 0.000001800 0.000000617 -0.000002279 26 1 0.000004865 0.000002793 -0.000004981 27 1 0.000002572 0.000000099 -0.000000823 28 1 -0.000001919 0.000001720 -0.000001094 29 6 -0.000024491 -0.000001451 -0.000021485 30 1 -0.000000171 0.000002211 0.000006765 31 1 0.000001728 0.000000583 0.000006687 32 1 0.000001665 0.000001038 0.000003467 33 1 -0.000008405 -0.000003405 -0.000004153 34 1 -0.000006983 -0.000004129 -0.000003700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770755 RMS 0.000171187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612563 RMS 0.000073975 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 27 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.40D-07 DEPred=-3.55D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.34D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00092 0.00115 0.00182 0.00249 0.00257 Eigenvalues --- 0.00306 0.01245 0.01279 0.01959 0.02012 Eigenvalues --- 0.02089 0.02136 0.02146 0.02385 0.02437 Eigenvalues --- 0.02508 0.02638 0.02724 0.02901 0.03045 Eigenvalues --- 0.03194 0.03594 0.03621 0.04040 0.04386 Eigenvalues --- 0.05158 0.05312 0.05361 0.05398 0.05504 Eigenvalues --- 0.07111 0.07137 0.08160 0.08999 0.11993 Eigenvalues --- 0.12129 0.12523 0.12985 0.13422 0.14172 Eigenvalues --- 0.14347 0.14496 0.15173 0.15306 0.15814 Eigenvalues --- 0.15907 0.15983 0.16004 0.16021 0.16063 Eigenvalues --- 0.16134 0.16229 0.16548 0.16716 0.17045 Eigenvalues --- 0.17423 0.18158 0.18877 0.19633 0.19789 Eigenvalues --- 0.19892 0.21356 0.21973 0.22019 0.23468 Eigenvalues --- 0.27886 0.32294 0.32764 0.33650 0.33813 Eigenvalues --- 0.33868 0.33949 0.33982 0.34022 0.34057 Eigenvalues --- 0.34077 0.34143 0.34265 0.34441 0.34509 Eigenvalues --- 0.34629 0.34943 0.35118 0.35124 0.35129 Eigenvalues --- 0.35152 0.35299 0.36162 0.41040 0.41389 Eigenvalues --- 0.43198 0.45592 0.45841 0.46361 0.59755 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.93510293D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95804 0.04196 Iteration 1 RMS(Cart)= 0.00091531 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53055 0.00000 0.00000 -0.00001 -0.00001 2.53055 R2 2.84094 0.00002 0.00000 0.00006 0.00006 2.84100 R3 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R4 2.84806 0.00002 -0.00002 0.00010 0.00008 2.84814 R5 2.06459 0.00000 0.00000 -0.00001 -0.00001 2.06458 R6 2.08481 0.00000 0.00000 -0.00001 -0.00001 2.08480 R7 2.90691 0.00001 0.00000 0.00006 0.00006 2.90697 R8 3.64020 -0.00001 0.00001 -0.00011 -0.00010 3.64009 R9 2.07387 0.00000 0.00000 0.00001 0.00001 2.07388 R10 2.06916 0.00000 0.00000 0.00001 0.00001 2.06917 R11 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R12 3.57533 0.00000 0.00000 -0.00001 -0.00001 3.57532 R13 3.58256 0.00000 0.00000 -0.00001 -0.00001 3.58255 R14 3.58262 0.00001 0.00000 0.00005 0.00005 3.58267 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R17 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R18 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R19 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R20 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R21 2.66200 0.00000 0.00000 0.00001 0.00001 2.66201 R22 2.65803 -0.00001 0.00000 -0.00003 -0.00003 2.65799 R23 2.63628 -0.00001 0.00000 -0.00002 -0.00002 2.63626 R24 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R25 2.63917 0.00000 0.00000 0.00002 0.00001 2.63918 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63637 0.00000 0.00000 -0.00001 -0.00001 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63975 0.00001 0.00000 0.00002 0.00002 2.63977 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05520 0.00000 0.00000 0.00001 0.00001 2.05520 R32 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07658 R33 2.07676 0.00000 0.00000 -0.00001 -0.00001 2.07675 R34 2.07070 0.00000 0.00000 0.00001 0.00000 2.07071 A1 2.17545 -0.00001 -0.00001 -0.00005 -0.00006 2.17539 A2 2.08682 0.00002 0.00000 0.00010 0.00010 2.08692 A3 2.02091 0.00000 0.00000 -0.00004 -0.00004 2.02087 A4 2.22342 0.00001 0.00003 -0.00003 0.00000 2.22342 A5 2.05019 -0.00001 -0.00001 -0.00003 -0.00004 2.05014 A6 2.00957 0.00000 -0.00002 0.00006 0.00005 2.00962 A7 1.87181 0.00000 -0.00001 0.00004 0.00003 1.87184 A8 1.99666 0.00006 0.00002 -0.00005 -0.00003 1.99662 A9 1.92521 -0.00007 0.00001 0.00005 0.00006 1.92527 A10 1.87759 0.00021 0.00001 -0.00004 -0.00003 1.87756 A11 1.83211 -0.00022 -0.00002 0.00001 -0.00002 1.83210 A12 1.95050 0.00001 -0.00001 0.00001 -0.00001 1.95049 A13 1.93863 0.00000 0.00000 -0.00004 -0.00004 1.93859 A14 1.93602 0.00000 0.00000 -0.00002 -0.00002 1.93600 A15 1.95301 0.00000 0.00000 0.00004 0.00004 1.95305 A16 1.88450 0.00000 0.00001 -0.00002 -0.00002 1.88448 A17 1.87217 0.00000 0.00000 0.00005 0.00005 1.87222 A18 1.87635 0.00000 0.00000 0.00000 -0.00001 1.87634 A19 1.91872 0.00000 0.00000 0.00011 0.00011 1.91884 A20 1.91365 0.00000 0.00001 0.00007 0.00008 1.91373 A21 1.89665 -0.00001 -0.00001 -0.00009 -0.00010 1.89655 A22 1.91194 0.00000 0.00000 -0.00004 -0.00004 1.91190 A23 1.92475 0.00000 0.00000 0.00004 0.00004 1.92479 A24 1.89792 0.00000 0.00000 -0.00010 -0.00009 1.89782 A25 1.94673 -0.00001 0.00000 -0.00015 -0.00015 1.94658 A26 1.91776 -0.00001 0.00000 -0.00004 -0.00004 1.91773 A27 1.96110 0.00001 -0.00001 0.00014 0.00013 1.96123 A28 1.88011 0.00001 0.00000 0.00003 0.00003 1.88014 A29 1.88031 0.00000 0.00000 -0.00002 -0.00002 1.88030 A30 1.87453 0.00000 0.00000 0.00004 0.00004 1.87457 A31 1.92891 0.00000 0.00000 -0.00006 -0.00006 1.92885 A32 1.95186 0.00000 0.00001 -0.00001 0.00000 1.95186 A33 1.94689 0.00001 -0.00001 0.00013 0.00012 1.94700 A34 1.87368 0.00000 0.00000 -0.00004 -0.00004 1.87364 A35 1.87972 0.00000 -0.00001 0.00001 0.00000 1.87972 A36 1.87950 -0.00001 0.00000 -0.00003 -0.00003 1.87947 A37 2.10250 -0.00001 -0.00001 -0.00004 -0.00005 2.10245 A38 2.13457 0.00001 0.00000 0.00004 0.00005 2.13462 A39 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 A40 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A41 2.09202 0.00000 0.00000 -0.00001 -0.00001 2.09201 A42 2.06842 0.00000 0.00000 0.00001 0.00001 2.06843 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A45 2.09568 0.00000 0.00000 -0.00002 -0.00002 2.09565 A46 2.08755 0.00000 0.00000 0.00000 -0.00001 2.08755 A47 2.09751 0.00000 0.00000 -0.00002 -0.00002 2.09749 A48 2.09812 0.00000 0.00000 0.00003 0.00003 2.09815 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09561 0.00000 0.00000 0.00001 0.00001 2.09562 A51 2.09236 0.00000 0.00000 -0.00001 -0.00001 2.09235 A52 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A53 2.09091 0.00000 0.00000 -0.00002 -0.00002 2.09089 A54 2.07114 0.00000 0.00000 0.00002 0.00002 2.07116 A55 1.94392 0.00000 0.00000 -0.00002 -0.00002 1.94390 A56 1.94618 0.00000 0.00000 -0.00004 -0.00004 1.94615 A57 1.94708 -0.00001 0.00000 -0.00004 -0.00004 1.94704 A58 1.85768 0.00001 0.00000 0.00005 0.00005 1.85774 A59 1.88253 0.00000 0.00000 0.00002 0.00002 1.88255 A60 1.88248 0.00000 0.00000 0.00003 0.00003 1.88251 D1 3.13719 -0.00016 0.00001 -0.00001 0.00000 3.13719 D2 -0.00753 0.00016 -0.00001 -0.00004 -0.00005 -0.00758 D3 -0.00903 -0.00016 0.00000 0.00008 0.00007 -0.00895 D4 3.12944 0.00016 -0.00002 0.00004 0.00002 3.12946 D5 2.10530 0.00000 0.00001 0.00022 0.00023 2.10553 D6 -2.10542 0.00000 0.00001 0.00025 0.00026 -2.10516 D7 0.00069 0.00000 0.00001 0.00024 0.00025 0.00094 D8 -1.03182 0.00000 0.00002 0.00014 0.00016 -1.03166 D9 1.04064 0.00000 0.00002 0.00017 0.00019 1.04083 D10 -3.13643 0.00000 0.00002 0.00015 0.00017 -3.13626 D11 2.26893 0.00061 0.00000 0.00000 0.00000 2.26893 D12 0.18826 0.00032 -0.00002 0.00006 0.00004 0.18830 D13 -2.02832 0.00031 -0.00003 0.00005 0.00003 -2.02829 D14 -0.86960 0.00031 0.00001 0.00004 0.00005 -0.86955 D15 -2.95027 0.00001 -0.00001 0.00010 0.00009 -2.95018 D16 1.11633 0.00001 -0.00001 0.00009 0.00008 1.11641 D17 0.96939 0.00007 0.00003 -0.00083 -0.00081 0.96858 D18 3.06542 0.00007 0.00003 -0.00090 -0.00087 3.06455 D19 -1.12243 0.00007 0.00003 -0.00089 -0.00087 -1.12329 D20 -1.10802 -0.00011 0.00002 -0.00082 -0.00081 -1.10883 D21 0.98801 -0.00011 0.00002 -0.00089 -0.00087 0.98715 D22 3.08335 -0.00011 0.00002 -0.00088 -0.00086 3.08249 D23 -3.11029 0.00003 0.00005 -0.00081 -0.00076 -3.11106 D24 -1.01426 0.00003 0.00005 -0.00088 -0.00083 -1.01509 D25 1.08108 0.00003 0.00005 -0.00087 -0.00082 1.08025 D26 1.18865 0.00006 0.00013 0.00060 0.00073 1.18937 D27 -0.91425 0.00006 0.00012 0.00053 0.00065 -0.91360 D28 -2.98654 0.00007 0.00012 0.00066 0.00078 -2.98577 D29 -3.08345 -0.00009 0.00011 0.00067 0.00078 -3.08267 D30 1.09684 -0.00009 0.00010 0.00061 0.00071 1.09755 D31 -0.97545 -0.00009 0.00010 0.00073 0.00084 -0.97462 D32 -1.05336 0.00003 0.00010 0.00063 0.00073 -1.05262 D33 3.12693 0.00003 0.00010 0.00056 0.00066 3.12759 D34 1.05464 0.00003 0.00010 0.00069 0.00079 1.05542 D35 -3.06207 0.00000 -0.00009 0.00039 0.00030 -3.06177 D36 -0.97836 0.00000 -0.00009 0.00030 0.00022 -0.97814 D37 1.10758 0.00000 -0.00009 0.00042 0.00033 1.10792 D38 -0.95814 0.00000 -0.00008 0.00052 0.00044 -0.95770 D39 1.12557 0.00000 -0.00007 0.00044 0.00037 1.12593 D40 -3.07167 0.00001 -0.00008 0.00056 0.00048 -3.07119 D41 1.13013 0.00000 -0.00008 0.00040 0.00033 1.13046 D42 -3.06934 0.00000 -0.00007 0.00032 0.00025 -3.06910 D43 -0.98340 0.00000 -0.00008 0.00044 0.00036 -0.98304 D44 -3.08279 0.00000 0.00009 0.00010 0.00020 -3.08259 D45 -0.99642 0.00000 0.00011 0.00001 0.00012 -0.99631 D46 1.10968 0.00000 0.00011 0.00005 0.00016 1.10984 D47 1.09339 0.00000 0.00008 -0.00005 0.00003 1.09342 D48 -3.10344 0.00000 0.00010 -0.00015 -0.00005 -3.10349 D49 -0.99733 0.00000 0.00010 -0.00011 -0.00001 -0.99734 D50 -1.01128 0.00000 0.00008 -0.00002 0.00007 -1.01121 D51 1.07509 0.00000 0.00010 -0.00011 -0.00002 1.07507 D52 -3.10199 0.00000 0.00010 -0.00007 0.00003 -3.10196 D53 1.07592 0.00000 0.00009 -0.00069 -0.00059 1.07533 D54 -2.06530 0.00000 0.00010 -0.00086 -0.00077 -2.06607 D55 -3.10299 0.00000 0.00009 -0.00058 -0.00050 -3.10348 D56 0.03898 0.00000 0.00009 -0.00076 -0.00067 0.03831 D57 -1.00624 0.00000 0.00009 -0.00067 -0.00058 -1.00682 D58 2.13572 0.00000 0.00009 -0.00084 -0.00076 2.13497 D59 -3.14055 0.00000 0.00000 -0.00020 -0.00020 -3.14075 D60 0.00279 0.00000 0.00001 -0.00012 -0.00011 0.00267 D61 0.00069 0.00000 0.00000 -0.00004 -0.00003 0.00066 D62 -3.13916 0.00000 0.00001 0.00005 0.00005 -3.13911 D63 -3.14139 0.00000 -0.00001 0.00016 0.00016 -3.14123 D64 -0.00190 0.00000 0.00000 0.00018 0.00018 -0.00172 D65 0.00056 0.00000 -0.00001 -0.00001 -0.00001 0.00055 D66 3.14006 0.00000 0.00000 0.00001 0.00001 3.14006 D67 -0.00098 0.00000 0.00000 0.00002 0.00002 -0.00096 D68 -3.14151 0.00000 0.00000 0.00005 0.00005 -3.14146 D69 3.13890 0.00000 -0.00001 -0.00006 -0.00007 3.13883 D70 -0.00163 0.00000 0.00000 -0.00004 -0.00004 -0.00167 D71 0.00000 0.00000 0.00001 0.00003 0.00004 0.00004 D72 -3.14099 0.00000 0.00000 0.00004 0.00004 -3.14095 D73 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D74 -0.00046 0.00000 0.00000 0.00002 0.00001 -0.00045 D75 0.00123 0.00000 -0.00001 -0.00008 -0.00009 0.00115 D76 -3.14055 0.00000 0.00000 -0.00001 -0.00001 -3.14056 D77 -3.14096 0.00000 0.00000 -0.00008 -0.00009 -3.14105 D78 0.00044 0.00000 0.00000 -0.00002 -0.00001 0.00043 D79 -0.00153 0.00000 0.00001 0.00006 0.00007 -0.00146 D80 -3.14105 0.00000 0.00001 0.00005 0.00006 -3.14099 D81 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 D82 0.00073 0.00000 0.00000 -0.00002 -0.00002 0.00071 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003028 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-3.021023D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503168 -0.438409 0.537091 2 6 0 0.478633 0.415014 0.854805 3 6 0 1.491747 0.273577 1.961678 4 1 0 2.486753 0.449732 1.518900 5 6 0 1.517825 -1.113750 2.625768 6 1 0 1.677010 -1.904507 1.881621 7 1 0 2.323016 -1.178381 3.364968 8 1 0 0.577012 -1.337607 3.142441 9 14 0 1.267354 1.681204 3.257320 10 6 0 -0.366611 1.451637 4.183082 11 1 0 -0.559531 2.283138 4.871056 12 1 0 -1.196971 1.409991 3.468822 13 1 0 -0.388889 0.523897 4.766166 14 6 0 1.268322 3.361586 2.379603 15 1 0 1.201624 4.176580 3.109921 16 1 0 2.185114 3.517568 1.798234 17 1 0 0.418684 3.458227 1.693872 18 6 0 2.723267 1.626939 4.470447 19 6 0 4.041353 1.822078 4.013345 20 6 0 5.130488 1.786192 4.884359 21 6 0 4.926872 1.553373 6.246273 22 6 0 3.631515 1.357906 6.726007 23 6 0 2.546970 1.394119 5.846345 24 1 0 1.546810 1.239444 6.244536 25 1 0 3.464263 1.177025 7.785052 26 1 0 5.772898 1.525255 6.928311 27 1 0 6.136753 1.940490 4.502472 28 1 0 4.226845 2.007984 2.956462 29 6 0 -1.486408 -0.231823 -0.581282 30 1 0 -1.435224 -1.047844 -1.315462 31 1 0 -2.520560 -0.211911 -0.209985 32 1 0 -1.301453 0.709241 -1.111289 33 1 0 -0.621482 -1.358727 1.108320 34 1 0 0.573045 1.321388 0.252153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339107 0.000000 3 C 2.552657 1.507173 0.000000 4 H 3.269919 2.115366 1.103231 0.000000 5 C 2.983801 2.559951 1.538301 2.146730 0.000000 6 H 2.951335 2.805465 2.187414 2.515887 1.097448 7 H 4.065927 3.498796 2.183670 2.466886 1.094955 8 H 2.960270 2.883512 2.197010 3.078567 1.096445 9 Si 3.876488 2.827967 1.926255 2.454702 2.876345 10 C 4.109036 3.586984 3.126653 4.030305 3.543661 11 H 5.117934 4.549499 4.087855 4.886529 4.571168 12 H 3.534543 3.260478 3.285137 4.277162 3.801332 13 H 4.338683 4.007892 3.385943 4.338151 3.301326 14 C 4.579628 3.410411 3.124161 3.271739 4.489040 15 H 5.551927 4.444957 4.078734 4.251153 5.321840 16 H 4.946422 3.664420 3.321287 3.095259 4.751756 17 H 4.167940 3.157336 3.371229 3.654937 4.793695 18 C 5.490614 4.424930 3.105182 3.186437 3.516718 19 C 6.151977 4.964794 3.620454 3.243820 4.112499 20 C 7.455579 6.305329 4.906170 4.483500 5.153856 21 C 8.126949 7.081710 5.638770 5.433255 5.642978 22 C 7.656699 6.730581 5.334155 5.408255 5.233424 23 C 6.391376 5.491096 4.178487 4.429703 4.209592 24 H 6.292260 5.556068 4.390764 4.882496 4.316694 25 H 8.419208 7.584389 6.214396 6.383505 5.971137 26 H 9.170206 8.133225 6.675507 6.420064 6.601657 27 H 8.091475 6.902671 5.550704 4.944346 5.846785 28 H 5.849036 4.582969 3.387998 2.742746 4.146489 29 C 1.503395 2.518359 3.948605 4.545469 4.482006 30 H 2.161502 3.242354 4.588350 5.065397 4.925254 31 H 2.163168 3.243759 4.588074 5.338539 5.016309 32 H 2.161368 2.668483 4.175511 4.619063 5.023665 33 H 1.089627 2.102542 2.803278 3.619423 2.634254 34 H 2.082381 1.092528 2.205538 2.454937 3.529384 6 7 8 9 10 6 H 0.000000 7 H 1.773387 0.000000 8 H 1.766647 1.767314 0.000000 9 Si 3.862343 3.050121 3.098869 0.000000 10 C 4.553769 3.849727 3.123017 1.891977 0.000000 11 H 5.610277 4.749683 4.170088 2.510772 1.096321 12 H 4.665284 4.370442 3.286767 2.488210 1.096084 13 H 4.299499 3.495073 2.652290 2.521729 1.095985 14 C 5.305351 4.763887 4.810638 1.895804 3.094099 15 H 6.222085 5.477059 5.549546 2.500590 3.322101 16 H 5.446468 4.952333 5.288251 2.518620 4.057939 17 H 5.511583 5.283671 5.012329 2.514443 3.292303 18 C 4.501976 3.041727 3.893396 1.895865 3.108159 19 C 4.901204 3.517930 4.769039 2.878626 4.426758 20 C 5.879133 4.356505 5.790210 4.193099 5.551739 21 C 6.447381 4.748101 6.075591 4.726759 5.682259 22 C 6.158856 4.409252 5.425653 4.210174 4.739226 23 C 5.230373 3.581221 4.319046 2.902221 3.355400 24 H 5.379258 3.839308 4.147854 3.032607 2.820603 25 H 6.894970 5.136879 6.017758 5.057762 5.265471 26 H 7.349058 5.648783 7.037472 5.813813 6.725717 27 H 6.445321 5.056270 6.595932 5.032761 6.529528 28 H 4.792132 3.734216 4.954679 2.992639 4.786853 29 C 4.344073 5.566019 4.398474 5.096837 5.175630 30 H 4.543260 6.003984 4.899588 5.971764 6.133786 31 H 4.985909 6.097096 4.701160 5.473060 5.167778 32 H 4.965926 6.061086 5.080594 5.160255 5.427287 33 H 2.485746 3.714169 2.361034 4.174576 4.173400 34 H 3.778929 4.358998 3.927345 3.105248 4.043776 11 12 13 14 15 11 H 0.000000 12 H 1.770587 0.000000 13 H 1.770607 1.766709 0.000000 14 C 3.272833 3.327581 4.061343 0.000000 15 H 3.128640 3.679142 4.314507 1.096371 0.000000 16 H 4.301061 4.321023 4.939248 1.096735 1.766939 17 H 3.525938 3.155322 4.324518 1.096108 1.770373 18 C 3.371624 4.051986 3.315066 3.081801 3.266053 19 C 4.702805 5.282647 4.677505 3.567758 3.797883 20 C 5.711694 6.494768 5.663115 4.865387 4.929357 21 C 5.703016 6.725790 5.613185 5.621900 5.531310 22 C 4.675657 5.824624 4.549747 5.337663 5.188967 23 C 3.375188 4.435084 3.247051 4.186188 4.127962 24 H 2.722576 3.906663 2.538606 4.418003 4.309494 25 H 5.089771 6.356981 4.938322 6.230035 5.997809 26 H 6.701219 7.782058 6.606452 6.659884 6.519676 27 H 6.715168 7.425185 6.682835 5.497973 5.594176 28 H 5.162439 5.480684 5.175185 3.304219 3.725362 29 C 6.075535 4.379802 5.510976 5.409988 6.347009 30 H 7.080627 5.383966 6.367997 6.356551 7.337001 31 H 5.990649 4.232738 5.463288 5.816483 6.643439 32 H 6.230253 4.634585 5.950765 5.081831 6.008864 33 H 5.236907 3.683606 4.120462 5.241076 6.161960 34 H 4.852006 3.672570 4.683762 3.028508 4.088285 16 17 18 19 20 16 H 0.000000 17 H 1.770505 0.000000 18 C 3.317350 4.046491 0.000000 19 C 3.350675 4.602247 1.408677 0.000000 20 C 4.604026 5.930936 2.447733 1.395051 0.000000 21 C 5.582146 6.684055 2.831050 2.417088 1.396594 22 C 5.571280 6.328983 2.446394 2.782437 2.412885 23 C 4.585540 5.102272 1.406550 2.403377 2.784547 24 H 5.036554 5.186927 2.163699 3.397119 3.871919 25 H 6.554109 7.182054 3.426091 3.869741 3.400207 26 H 6.569565 7.733262 3.918122 3.403436 2.158361 27 H 5.041382 6.548899 3.428007 2.154987 1.087298 28 H 2.790878 4.266079 2.167509 1.089023 2.140689 29 C 5.761953 4.735205 6.833471 7.475644 8.816401 30 H 6.606431 5.726931 7.610798 8.162446 9.464571 31 H 6.331297 5.072843 7.265365 8.064262 9.406555 32 H 5.339305 4.287741 6.942357 7.486378 8.858751 33 H 5.668440 4.962647 5.604056 6.348127 7.565325 34 H 3.132465 2.582336 4.744558 5.140664 6.514880 21 22 23 24 25 21 C 0.000000 22 C 1.395099 0.000000 23 C 2.418519 1.396909 0.000000 24 H 3.394609 2.142858 1.087566 0.000000 25 H 2.156085 1.087321 2.155722 2.460428 0.000000 26 H 1.087072 2.157418 3.405063 4.290577 2.486979 27 H 2.157433 3.399960 3.871829 4.959217 4.301211 28 H 3.394049 3.871239 3.398564 4.310994 4.958559 29 C 9.535858 9.061835 7.760556 7.612939 9.822908 30 H 10.218729 9.804320 8.550587 8.442617 10.572339 31 H 10.013178 9.403209 8.058432 7.766001 10.083048 32 H 9.676689 9.283218 7.980482 7.905813 10.103254 33 H 8.103278 7.551588 6.329781 6.150829 8.228128 34 H 7.412092 7.160053 5.932678 6.071540 8.069978 26 27 28 29 30 26 H 0.000000 27 H 2.487872 0.000000 28 H 4.289393 2.458140 0.000000 29 C 10.591451 9.416798 7.083335 0.000000 30 H 11.248895 10.005665 7.723111 1.098876 0.000000 31 H 11.079461 10.089061 7.777004 1.098967 1.760346 32 H 10.739995 9.399851 6.985371 1.095772 1.773958 33 H 9.114699 8.250990 6.185196 2.207434 2.575567 34 H 8.464699 7.028752 4.597277 2.710798 3.479054 31 32 33 34 31 H 0.000000 32 H 1.774004 0.000000 33 H 2.580623 3.108941 0.000000 34 H 3.483528 2.397382 3.056622 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2792090 0.2944445 0.2887517 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.5005349991 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000044 -0.000068 0.000047 Rot= 1.000000 -0.000010 -0.000010 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943337446 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479800 0.000373064 0.000492933 2 6 0.000729222 -0.000408705 -0.000711477 3 6 -0.000180370 -0.000736899 0.000067038 4 1 -0.000067564 0.000770799 0.000155926 5 6 0.000001695 0.000001186 0.000002271 6 1 -0.000000528 0.000000011 -0.000000336 7 1 -0.000001913 0.000000103 -0.000000632 8 1 -0.000001841 -0.000001950 0.000000537 9 14 -0.000001786 0.000002721 -0.000003203 10 6 -0.000004504 -0.000010465 0.000001218 11 1 0.000003371 0.000002774 0.000001627 12 1 0.000002354 0.000002359 0.000001879 13 1 0.000002558 0.000003725 0.000000843 14 6 0.000001755 -0.000001274 0.000004799 15 1 -0.000000704 0.000000480 -0.000000701 16 1 -0.000001691 0.000000202 -0.000002106 17 1 -0.000001313 0.000000781 -0.000000664 18 6 0.000002214 -0.000001348 0.000001785 19 6 0.000002818 0.000002136 -0.000000965 20 6 -0.000000529 0.000000226 -0.000006144 21 6 -0.000000183 0.000000244 0.000000790 22 6 0.000005801 0.000000215 -0.000000233 23 6 0.000000354 0.000002050 -0.000004616 24 1 0.000001965 -0.000000387 0.000001199 25 1 0.000002532 0.000000154 -0.000001547 26 1 0.000002808 0.000000564 -0.000003554 27 1 0.000001155 -0.000000080 -0.000002634 28 1 -0.000000565 -0.000000410 -0.000002046 29 6 -0.000005658 -0.000000034 -0.000004148 30 1 -0.000002904 0.000000091 0.000003715 31 1 -0.000002204 -0.000000132 0.000003034 32 1 -0.000002831 -0.000001234 0.000003296 33 1 -0.000001078 -0.000001243 0.000001969 34 1 -0.000002634 0.000000276 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770799 RMS 0.000172097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614167 RMS 0.000074045 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 27 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.72D-08 DEPred=-3.02D-08 R= 9.01D-01 Trust test= 9.01D-01 RLast= 3.95D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00095 0.00116 0.00181 0.00251 0.00258 Eigenvalues --- 0.00355 0.01242 0.01272 0.01954 0.02012 Eigenvalues --- 0.02089 0.02136 0.02146 0.02391 0.02437 Eigenvalues --- 0.02521 0.02637 0.02724 0.02843 0.03039 Eigenvalues --- 0.03190 0.03584 0.03627 0.04018 0.04379 Eigenvalues --- 0.05161 0.05248 0.05361 0.05406 0.05512 Eigenvalues --- 0.07112 0.07138 0.08158 0.08914 0.11950 Eigenvalues --- 0.12118 0.12480 0.12986 0.13401 0.14044 Eigenvalues --- 0.14300 0.14495 0.15043 0.15303 0.15745 Eigenvalues --- 0.15824 0.15921 0.16005 0.16008 0.16063 Eigenvalues --- 0.16131 0.16227 0.16539 0.16715 0.17021 Eigenvalues --- 0.17395 0.18164 0.18892 0.19586 0.19786 Eigenvalues --- 0.19894 0.21356 0.21976 0.22020 0.23471 Eigenvalues --- 0.27820 0.32179 0.32924 0.33626 0.33814 Eigenvalues --- 0.33853 0.33946 0.33982 0.33991 0.34074 Eigenvalues --- 0.34088 0.34138 0.34230 0.34451 0.34519 Eigenvalues --- 0.34596 0.34942 0.35122 0.35128 0.35129 Eigenvalues --- 0.35152 0.35344 0.36251 0.41030 0.41367 Eigenvalues --- 0.43096 0.45590 0.45839 0.46364 0.59739 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.09990762D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90201 0.09568 0.00232 Iteration 1 RMS(Cart)= 0.00014394 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53055 0.00000 0.00000 0.00000 0.00000 2.53054 R2 2.84100 0.00000 -0.00001 0.00002 0.00001 2.84102 R3 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R4 2.84814 -0.00001 -0.00001 -0.00001 -0.00001 2.84813 R5 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R6 2.08480 0.00000 0.00000 0.00000 0.00000 2.08481 R7 2.90697 0.00000 -0.00001 0.00000 0.00000 2.90697 R8 3.64009 0.00000 0.00001 -0.00001 0.00000 3.64010 R9 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 R10 2.06917 0.00000 0.00000 0.00000 0.00000 2.06916 R11 2.07198 0.00000 0.00000 0.00000 0.00000 2.07199 R12 3.57532 0.00000 0.00000 0.00000 0.00000 3.57532 R13 3.58255 0.00000 0.00000 0.00000 0.00000 3.58255 R14 3.58267 0.00000 0.00000 0.00001 0.00001 3.58267 R15 2.07175 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07130 0.00000 0.00000 -0.00001 -0.00001 2.07129 R17 2.07111 0.00000 0.00000 -0.00001 -0.00001 2.07110 R18 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R19 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R20 2.07134 0.00000 0.00000 0.00000 0.00000 2.07135 R21 2.66201 0.00000 0.00000 0.00000 0.00000 2.66202 R22 2.65799 0.00000 0.00000 -0.00001 0.00000 2.65799 R23 2.63626 0.00000 0.00000 -0.00001 0.00000 2.63626 R24 2.05796 0.00000 0.00000 0.00000 0.00000 2.05795 R25 2.63918 0.00000 0.00000 0.00001 0.00001 2.63919 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63635 0.00000 0.00000 -0.00001 0.00000 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63977 0.00000 0.00000 0.00001 0.00000 2.63978 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07658 0.00000 0.00000 -0.00001 0.00000 2.07657 R33 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 R34 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 A1 2.17539 0.00000 0.00001 -0.00001 0.00000 2.17539 A2 2.08692 0.00000 -0.00001 0.00001 0.00000 2.08692 A3 2.02087 0.00000 0.00000 -0.00001 0.00000 2.02087 A4 2.22342 0.00000 0.00000 0.00000 0.00000 2.22343 A5 2.05014 0.00000 0.00000 -0.00001 0.00000 2.05014 A6 2.00962 0.00000 -0.00001 0.00000 0.00000 2.00962 A7 1.87184 0.00000 0.00000 0.00000 -0.00001 1.87184 A8 1.99662 0.00006 0.00000 -0.00002 -0.00001 1.99661 A9 1.92527 -0.00007 0.00000 -0.00001 -0.00001 1.92525 A10 1.87756 0.00021 0.00000 0.00003 0.00003 1.87759 A11 1.83210 -0.00022 0.00000 -0.00001 -0.00001 1.83209 A12 1.95049 0.00001 0.00000 0.00001 0.00001 1.95050 A13 1.93859 0.00000 0.00000 -0.00001 -0.00001 1.93858 A14 1.93600 0.00000 0.00000 0.00002 0.00002 1.93602 A15 1.95305 0.00000 0.00000 0.00000 0.00000 1.95305 A16 1.88448 0.00000 0.00000 0.00000 0.00000 1.88448 A17 1.87222 0.00000 0.00000 0.00000 -0.00001 1.87221 A18 1.87634 0.00000 0.00000 0.00000 0.00000 1.87634 A19 1.91884 0.00000 -0.00001 0.00002 0.00001 1.91885 A20 1.91373 0.00000 -0.00001 0.00002 0.00001 1.91374 A21 1.89655 0.00000 0.00001 -0.00001 0.00000 1.89655 A22 1.91190 0.00000 0.00000 -0.00001 0.00000 1.91190 A23 1.92479 0.00000 0.00000 -0.00001 -0.00002 1.92477 A24 1.89782 0.00000 0.00001 -0.00002 -0.00001 1.89781 A25 1.94658 0.00000 0.00001 -0.00006 -0.00005 1.94653 A26 1.91773 0.00000 0.00000 0.00000 0.00001 1.91773 A27 1.96123 0.00000 -0.00001 0.00003 0.00001 1.96124 A28 1.88014 0.00000 0.00000 0.00001 0.00000 1.88014 A29 1.88030 0.00000 0.00000 0.00000 0.00000 1.88030 A30 1.87457 0.00000 0.00000 0.00003 0.00003 1.87460 A31 1.92885 0.00000 0.00001 0.00000 0.00000 1.92886 A32 1.95186 0.00000 0.00000 0.00001 0.00001 1.95187 A33 1.94700 0.00000 -0.00001 0.00002 0.00000 1.94701 A34 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A35 1.87972 0.00000 0.00000 0.00000 0.00000 1.87972 A36 1.87947 0.00000 0.00000 -0.00002 -0.00002 1.87945 A37 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A38 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A39 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 A40 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06843 0.00000 0.00000 0.00001 0.00000 2.06843 A43 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A44 2.09392 0.00000 0.00000 0.00001 0.00000 2.09392 A45 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09565 A46 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A47 2.09749 0.00000 0.00000 -0.00001 0.00000 2.09748 A48 2.09815 0.00000 0.00000 0.00001 0.00000 2.09815 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09562 0.00000 0.00000 0.00001 0.00001 2.09562 A51 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A52 2.12113 0.00000 0.00000 0.00000 0.00000 2.12114 A53 2.09089 0.00000 0.00000 0.00001 0.00001 2.09090 A54 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 A55 1.94390 0.00000 0.00000 0.00000 0.00000 1.94390 A56 1.94615 0.00000 0.00000 -0.00001 0.00000 1.94614 A57 1.94704 0.00000 0.00000 -0.00001 0.00000 1.94704 A58 1.85774 0.00000 -0.00001 0.00001 0.00000 1.85774 A59 1.88255 0.00000 0.00000 0.00001 0.00001 1.88256 A60 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 D1 3.13719 -0.00016 0.00000 -0.00002 -0.00002 3.13717 D2 -0.00758 0.00016 0.00000 -0.00001 0.00000 -0.00758 D3 -0.00895 -0.00016 -0.00001 -0.00002 -0.00002 -0.00898 D4 3.12946 0.00016 0.00000 0.00000 0.00000 3.12946 D5 2.10553 0.00000 -0.00002 0.00005 0.00003 2.10556 D6 -2.10516 0.00000 -0.00002 0.00005 0.00003 -2.10513 D7 0.00094 0.00000 -0.00002 0.00005 0.00002 0.00096 D8 -1.03166 0.00000 -0.00001 0.00004 0.00003 -1.03163 D9 1.04083 0.00000 -0.00002 0.00005 0.00003 1.04086 D10 -3.13626 0.00000 -0.00002 0.00004 0.00002 -3.13623 D11 2.26893 0.00061 0.00000 0.00000 0.00000 2.26893 D12 0.18830 0.00032 0.00000 -0.00002 -0.00003 0.18827 D13 -2.02829 0.00032 0.00000 -0.00001 -0.00002 -2.02831 D14 -0.86955 0.00030 0.00000 -0.00002 -0.00002 -0.86957 D15 -2.95018 0.00001 -0.00001 -0.00004 -0.00005 -2.95023 D16 1.11641 0.00001 -0.00001 -0.00003 -0.00004 1.11637 D17 0.96858 0.00007 0.00008 0.00009 0.00017 0.96875 D18 3.06455 0.00007 0.00009 0.00009 0.00018 3.06473 D19 -1.12329 0.00007 0.00009 0.00011 0.00019 -1.12310 D20 -1.10883 -0.00010 0.00008 0.00008 0.00016 -1.10866 D21 0.98715 -0.00010 0.00009 0.00009 0.00017 0.98732 D22 3.08249 -0.00010 0.00009 0.00010 0.00019 3.08267 D23 -3.11106 0.00003 0.00008 0.00007 0.00015 -3.11091 D24 -1.01509 0.00003 0.00008 0.00008 0.00016 -1.01493 D25 1.08025 0.00003 0.00008 0.00009 0.00017 1.08042 D26 1.18937 0.00006 -0.00006 -0.00005 -0.00012 1.18926 D27 -0.91360 0.00006 -0.00006 -0.00007 -0.00013 -0.91373 D28 -2.98577 0.00006 -0.00007 -0.00006 -0.00013 -2.98589 D29 -3.08267 -0.00009 -0.00007 -0.00006 -0.00013 -3.08280 D30 1.09755 -0.00009 -0.00006 -0.00008 -0.00015 1.09740 D31 -0.97462 -0.00009 -0.00008 -0.00007 -0.00014 -0.97476 D32 -1.05262 0.00003 -0.00007 -0.00003 -0.00010 -1.05272 D33 3.12759 0.00003 -0.00006 -0.00005 -0.00011 3.12748 D34 1.05542 0.00003 -0.00007 -0.00003 -0.00011 1.05531 D35 -3.06177 0.00000 -0.00003 -0.00009 -0.00012 -3.06190 D36 -0.97814 0.00000 -0.00003 -0.00012 -0.00015 -0.97829 D37 1.10792 0.00000 -0.00004 -0.00006 -0.00010 1.10782 D38 -0.95770 0.00000 -0.00005 -0.00005 -0.00010 -0.95780 D39 1.12593 0.00000 -0.00004 -0.00008 -0.00012 1.12581 D40 -3.07119 0.00000 -0.00005 -0.00003 -0.00008 -3.07127 D41 1.13046 0.00000 -0.00004 -0.00009 -0.00012 1.13033 D42 -3.06910 0.00000 -0.00003 -0.00012 -0.00015 -3.06924 D43 -0.98304 0.00000 -0.00004 -0.00006 -0.00010 -0.98314 D44 -3.08259 0.00000 -0.00001 0.00005 0.00004 -3.08255 D45 -0.99631 0.00000 -0.00001 0.00005 0.00005 -0.99626 D46 1.10984 0.00000 -0.00001 0.00005 0.00004 1.10988 D47 1.09342 0.00000 0.00000 0.00001 0.00001 1.09343 D48 -3.10349 0.00000 0.00001 0.00002 0.00003 -3.10346 D49 -0.99734 0.00000 0.00001 0.00001 0.00001 -0.99732 D50 -1.01121 0.00000 0.00000 0.00004 0.00004 -1.01117 D51 1.07507 0.00000 0.00001 0.00005 0.00005 1.07513 D52 -3.10196 0.00000 0.00000 0.00004 0.00004 -3.10192 D53 1.07533 0.00000 0.00006 0.00003 0.00010 1.07542 D54 -2.06607 0.00000 0.00008 0.00001 0.00009 -2.06597 D55 -3.10348 0.00000 0.00005 0.00005 0.00011 -3.10338 D56 0.03831 0.00000 0.00007 0.00003 0.00010 0.03841 D57 -1.00682 0.00000 0.00006 0.00003 0.00009 -1.00674 D58 2.13497 0.00000 0.00008 0.00001 0.00008 2.13505 D59 -3.14075 0.00000 0.00002 -0.00001 0.00001 -3.14074 D60 0.00267 0.00000 0.00001 -0.00002 -0.00001 0.00266 D61 0.00066 0.00000 0.00000 0.00001 0.00001 0.00067 D62 -3.13911 0.00000 0.00000 0.00000 -0.00001 -3.13911 D63 -3.14123 0.00000 -0.00002 0.00001 -0.00001 -3.14124 D64 -0.00172 0.00000 -0.00002 0.00003 0.00001 -0.00172 D65 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D66 3.14006 0.00000 0.00000 0.00001 0.00001 3.14007 D67 -0.00096 0.00000 0.00000 -0.00001 -0.00001 -0.00096 D68 -3.14146 0.00000 0.00000 -0.00001 -0.00001 -3.14147 D69 3.13883 0.00000 0.00001 0.00000 0.00001 3.13884 D70 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D71 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D72 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D73 3.14054 0.00000 0.00000 0.00001 0.00001 3.14055 D74 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00044 D75 0.00115 0.00000 0.00001 -0.00002 -0.00001 0.00114 D76 -3.14056 0.00000 0.00000 -0.00001 -0.00001 -3.14057 D77 -3.14105 0.00000 0.00001 -0.00001 0.00000 -3.14105 D78 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D79 -0.00146 0.00000 -0.00001 0.00002 0.00001 -0.00145 D80 -3.14099 0.00000 -0.00001 0.00000 -0.00001 -3.14100 D81 3.14024 0.00000 0.00000 0.00001 0.00001 3.14026 D82 0.00071 0.00000 0.00000 -0.00001 0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-2.487224D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3391 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5072 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1032 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5383 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9263 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.095 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,10) 1.892 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8958 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8959 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0961 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0961 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6407 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.5716 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7872 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.3926 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.4646 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.1425 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2487 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.398 -DE/DX = 0.0001 ! ! A9 A(2,3,9) 110.3097 -DE/DX = -0.0001 ! ! A10 A(4,3,5) 107.5762 -DE/DX = 0.0002 ! ! A11 A(4,3,9) 104.9714 -DE/DX = -0.0002 ! ! A12 A(5,3,9) 111.7551 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0731 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9247 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.9015 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9729 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2701 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5063 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9413 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.6487 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6643 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.544 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2822 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.7373 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.5308 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8776 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.37 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7242 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7331 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4051 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5152 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8335 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.5551 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3517 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7001 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6857 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4612 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3046 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2341 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6241 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8636 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5123 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.955 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9728 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0722 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6078 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1771 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2151 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0468 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0701 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8831 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5321 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.799 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6688 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3773 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5059 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5574 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4404 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8623 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8599 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.7479 -DE/DX = -0.0002 ! ! D2 D(29,1,2,34) -0.4341 -DE/DX = 0.0002 ! ! D3 D(33,1,2,3) -0.5131 -DE/DX = -0.0002 ! ! D4 D(33,1,2,34) 179.305 -DE/DX = 0.0002 ! ! D5 D(2,1,29,30) 120.6383 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.617 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.0536 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.1097 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.6351 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.6943 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 129.9999 -DE/DX = 0.0006 ! ! D12 D(1,2,3,5) 10.7888 -DE/DX = 0.0003 ! ! D13 D(1,2,3,9) -116.2126 -DE/DX = 0.0003 ! ! D14 D(34,2,3,4) -49.8217 -DE/DX = 0.0003 ! ! D15 D(34,2,3,5) -169.0328 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 63.9657 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 55.4956 -DE/DX = 0.0001 ! ! D18 D(2,3,5,7) 175.5859 -DE/DX = 0.0001 ! ! D19 D(2,3,5,8) -64.3599 -DE/DX = 0.0001 ! ! D20 D(4,3,5,6) -63.531 -DE/DX = -0.0001 ! ! D21 D(4,3,5,7) 56.5593 -DE/DX = -0.0001 ! ! D22 D(4,3,5,8) 176.6134 -DE/DX = -0.0001 ! ! D23 D(9,3,5,6) -178.2505 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -58.1602 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 61.894 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 68.1461 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -52.3453 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) -171.0718 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) -176.6237 -DE/DX = -0.0001 ! ! D30 D(4,3,9,14) 62.8849 -DE/DX = -0.0001 ! ! D31 D(4,3,9,18) -55.8416 -DE/DX = -0.0001 ! ! D32 D(5,3,9,10) -60.311 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 179.1976 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 60.4712 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -175.4267 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.0434 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 63.4789 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -54.8721 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.5112 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -175.9665 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.7705 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -175.8462 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.3239 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.6193 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.0843 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.5892 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.6482 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.8167 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -57.1432 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.938 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.5971 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.7294 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.6117 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.3769 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.8165 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.1949 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.6868 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.3246 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9515 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1532 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0377 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8576 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.9795 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.0988 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0316 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9123 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0549 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9925 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8418 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0958 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0022 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9632 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9398 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0256 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0657 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9407 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9689 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0247 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0836 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9656 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9227 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01051897 RMS(Int)= 0.00513389 Iteration 2 RMS(Cart)= 0.00011233 RMS(Int)= 0.00513370 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00513370 Iteration 1 RMS(Cart)= 0.00645682 RMS(Int)= 0.00312709 Iteration 2 RMS(Cart)= 0.00395158 RMS(Int)= 0.00347955 Iteration 3 RMS(Cart)= 0.00241411 RMS(Int)= 0.00397590 Iteration 4 RMS(Cart)= 0.00147329 RMS(Int)= 0.00434846 Iteration 5 RMS(Cart)= 0.00089855 RMS(Int)= 0.00459488 Iteration 6 RMS(Cart)= 0.00054781 RMS(Int)= 0.00475103 Iteration 7 RMS(Cart)= 0.00033391 RMS(Int)= 0.00484818 Iteration 8 RMS(Cart)= 0.00020349 RMS(Int)= 0.00490806 Iteration 9 RMS(Cart)= 0.00012401 RMS(Int)= 0.00494480 Iteration 10 RMS(Cart)= 0.00007556 RMS(Int)= 0.00496727 Iteration 11 RMS(Cart)= 0.00004604 RMS(Int)= 0.00498100 Iteration 12 RMS(Cart)= 0.00002806 RMS(Int)= 0.00498937 Iteration 13 RMS(Cart)= 0.00001709 RMS(Int)= 0.00499448 Iteration 14 RMS(Cart)= 0.00001042 RMS(Int)= 0.00499759 Iteration 15 RMS(Cart)= 0.00000635 RMS(Int)= 0.00499949 Iteration 16 RMS(Cart)= 0.00000387 RMS(Int)= 0.00500065 Iteration 17 RMS(Cart)= 0.00000236 RMS(Int)= 0.00500135 Iteration 18 RMS(Cart)= 0.00000144 RMS(Int)= 0.00500178 Iteration 19 RMS(Cart)= 0.00000087 RMS(Int)= 0.00500204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510469 -0.420458 0.550674 2 6 0 0.503315 0.403054 0.846462 3 6 0 1.510472 0.252080 1.957498 4 1 0 2.503887 0.468211 1.528900 5 6 0 1.536466 -1.133822 2.624558 6 1 0 1.708678 -1.925089 1.883849 7 1 0 2.333324 -1.192608 3.373224 8 1 0 0.590928 -1.361914 3.130662 9 14 0 1.271656 1.663428 3.246512 10 6 0 -0.365004 1.427519 4.165900 11 1 0 -0.565977 2.260512 4.849763 12 1 0 -1.191911 1.378098 3.448137 13 1 0 -0.384268 0.501936 4.752502 14 6 0 1.266285 3.340310 2.362138 15 1 0 1.191361 4.157762 3.088907 16 1 0 2.184685 3.499604 1.784213 17 1 0 0.419136 3.429049 1.672263 18 6 0 2.722417 1.622903 4.466344 19 6 0 4.041316 1.824433 4.014381 20 6 0 5.126726 1.798677 4.890391 21 6 0 4.918433 1.569895 6.252287 22 6 0 3.622165 1.368267 6.726983 23 6 0 2.541378 1.394347 5.842341 24 1 0 1.540414 1.235016 6.236663 25 1 0 3.451270 1.190462 7.785967 26 1 0 5.761548 1.549666 6.938203 27 1 0 6.133730 1.957713 4.512412 28 1 0 4.230402 2.007369 2.957615 29 6 0 -1.501960 -0.192082 -0.556156 30 1 0 -1.487967 -1.016336 -1.282840 31 1 0 -2.529661 -0.134429 -0.170950 32 1 0 -1.293495 0.737317 -1.097957 33 1 0 -0.651059 -1.330949 1.132563 34 1 0 0.605655 1.310689 0.247002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339187 0.000000 3 C 2.552581 1.507170 0.000000 4 H 3.291353 2.114771 1.103305 0.000000 5 C 2.999971 2.567297 1.538300 2.168612 0.000000 6 H 2.994308 2.819454 2.187412 2.546808 1.097456 7 H 4.080461 3.504225 2.183686 2.487758 1.094961 8 H 2.959012 2.887967 2.197009 3.094255 1.096453 9 Si 3.845269 2.817646 1.926264 2.428400 2.877769 10 C 4.062763 3.580807 3.126677 4.013051 3.542851 11 H 5.066838 4.540919 4.087864 4.864621 4.570919 12 H 3.477709 3.254722 3.285239 4.262663 3.798956 13 H 4.303731 4.006835 3.385929 4.328301 3.300465 14 C 4.536699 3.392178 3.124184 3.236494 4.489957 15 H 5.504449 4.427166 4.078759 4.215345 5.323118 16 H 4.914506 3.646232 3.321296 3.058826 4.753421 17 H 4.115924 3.137782 3.371276 3.623989 4.793233 18 C 5.473514 4.417690 3.105201 3.163802 3.521106 19 C 6.144555 4.957164 3.620529 3.221900 4.117906 20 C 7.452227 6.298973 4.906232 4.466435 5.159798 21 C 8.120522 7.076562 5.638798 5.417944 5.648734 22 C 7.643625 6.726023 5.334145 5.392653 5.238366 23 C 6.372521 5.485906 4.178462 4.411904 4.213741 24 H 6.267152 5.551756 4.390707 4.866138 4.319573 25 H 8.404756 7.580711 6.214363 6.369464 5.975694 26 H 9.166249 8.128532 6.675537 6.406438 6.607568 27 H 8.092988 6.896211 5.550791 4.929069 5.852898 28 H 5.844961 4.574054 3.388110 2.718655 4.151541 29 C 1.503423 2.518461 3.948478 4.564017 4.498427 30 H 2.161560 3.242498 4.593398 5.103397 4.942545 31 H 2.163259 3.243911 4.582833 5.346894 5.034585 32 H 2.161378 2.668524 4.175343 4.625247 5.036562 33 H 1.089658 2.102664 2.803340 3.653457 2.655216 34 H 2.082023 1.092532 2.205707 2.440557 3.534800 6 7 8 9 10 6 H 0.000000 7 H 1.773400 0.000000 8 H 1.766656 1.767327 0.000000 9 Si 3.863326 3.049612 3.103144 0.000000 10 C 4.554986 3.843745 3.125133 1.891979 0.000000 11 H 5.611591 4.744486 4.173212 2.510741 1.096328 12 H 4.665989 4.363648 3.284352 2.488218 1.096085 13 H 4.301167 3.487003 2.656183 2.521736 1.095982 14 C 5.305553 4.765313 4.812239 1.895806 3.094097 15 H 6.222609 5.478264 5.552395 2.500598 3.322110 16 H 5.446449 4.956199 5.290307 2.518628 4.057942 17 H 5.511304 5.283663 5.010964 2.514451 3.292298 18 C 4.503909 3.045227 3.903386 1.895874 3.108152 19 C 4.902987 3.525742 4.779011 2.878639 4.426755 20 C 5.881223 4.364937 5.801676 4.193113 5.551734 21 C 6.449859 4.754283 6.088295 4.726776 5.682252 22 C 6.161459 4.412130 5.438365 4.210189 4.739217 23 C 5.232753 3.582200 4.330639 2.902228 3.355385 24 H 5.381595 3.836841 4.158463 3.032618 2.820591 25 H 6.897702 5.138203 6.030593 5.057773 5.265456 26 H 7.351610 5.655251 7.050530 5.813833 6.725713 27 H 6.447215 5.066099 6.606952 5.032780 6.529528 28 H 4.793359 3.743192 4.962639 2.992647 4.786851 29 C 4.389206 5.581261 4.397875 5.059262 5.119921 30 H 4.590456 6.025966 4.890831 5.942363 6.076367 31 H 5.039065 6.109790 4.705894 5.418611 5.092514 32 H 4.999261 6.072057 5.083211 5.129531 5.389496 33 H 2.546721 3.734467 2.352847 4.139071 4.110002 34 H 3.790275 4.361719 3.931732 3.092740 4.039008 11 12 13 14 15 11 H 0.000000 12 H 1.770594 0.000000 13 H 1.770612 1.766724 0.000000 14 C 3.272832 3.327522 4.061346 0.000000 15 H 3.128643 3.679072 4.314536 1.096374 0.000000 16 H 4.301057 4.320977 4.939259 1.096736 1.766944 17 H 3.525966 3.155250 4.324502 1.096113 1.770377 18 C 3.371511 4.051992 3.315108 3.081799 3.266033 19 C 4.702678 5.282662 4.677565 3.567714 3.797785 20 C 5.711550 6.494780 5.663180 4.865357 4.929272 21 C 5.702874 6.725797 5.613245 5.621904 5.531283 22 C 4.675531 5.824625 4.549792 5.337695 5.188996 23 C 3.375071 4.435079 3.247083 4.186220 4.128003 24 H 2.722502 3.906654 2.538610 4.418071 4.309599 25 H 5.089654 6.356973 4.938353 6.230082 5.997869 26 H 6.701078 7.782068 6.606518 6.659892 6.519651 27 H 6.715026 7.425205 6.682906 5.497933 5.594068 28 H 5.162321 5.480700 5.175242 3.304135 3.725212 29 C 6.009595 4.312303 5.469254 5.353261 6.281847 30 H 7.014029 5.310660 6.320494 6.312854 7.284385 31 H 5.899098 4.144286 5.408147 5.735814 6.549472 32 H 6.182619 4.592155 5.925366 5.029941 5.950108 33 H 5.169469 3.604628 4.066277 5.196992 6.111281 34 H 4.843582 3.671928 4.683327 3.004928 4.065133 16 17 18 19 20 16 H 0.000000 17 H 1.770501 0.000000 18 C 3.317377 4.046498 0.000000 19 C 3.350661 4.602227 1.408680 0.000000 20 C 4.604031 5.930924 2.447737 1.395053 0.000000 21 C 5.582190 6.684066 2.831058 2.417095 1.396598 22 C 5.571348 6.329013 2.446400 2.782442 2.412887 23 C 4.585602 5.102300 1.406549 2.403378 2.784549 24 H 5.036641 5.186982 2.163704 3.397125 3.871924 25 H 6.554192 7.182095 3.426096 3.869747 3.400212 26 H 6.569614 7.733276 3.918133 3.403444 2.158365 27 H 5.041375 6.548882 3.428014 2.154993 1.087299 28 H 2.790806 4.266034 2.167509 1.089024 2.140695 29 C 5.718148 4.665731 6.809187 7.462174 8.807239 30 H 6.579430 5.668432 7.599080 8.167220 9.475613 31 H 6.265295 4.979078 7.223367 8.033174 9.379464 32 H 5.294796 4.225239 6.919050 7.468468 8.843417 33 H 5.639179 4.908582 5.587457 6.346628 7.569586 34 H 3.106076 2.560001 4.730856 5.124533 6.499175 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418525 1.396915 0.000000 24 H 3.394613 2.142862 1.087568 0.000000 25 H 2.156087 1.087322 2.155727 2.460427 0.000000 26 H 1.087075 2.157424 3.405074 4.290586 2.486989 27 H 2.157433 3.399960 3.871833 4.959222 4.301213 28 H 3.394058 3.871245 3.398564 4.310999 4.958565 29 C 9.522651 9.040766 7.733440 7.578590 9.799843 30 H 10.222948 9.795766 8.533183 8.413239 10.559795 31 H 9.981823 9.364003 8.013256 7.713520 10.041883 32 H 9.659571 9.262369 7.956486 7.878793 10.081778 33 H 8.102204 7.539479 6.308796 6.118707 8.213063 34 H 7.398019 7.147922 5.921303 6.062634 8.059031 26 27 28 29 30 26 H 0.000000 27 H 2.487868 0.000000 28 H 4.289403 2.458153 0.000000 29 C 10.581003 9.413594 7.074188 0.000000 30 H 11.257236 10.025975 7.734597 1.098936 0.000000 31 H 11.050809 10.068033 7.750721 1.099035 1.760450 32 H 10.724430 9.387719 6.969514 1.095805 1.774063 33 H 9.117287 8.262690 6.189010 2.207447 2.575571 34 H 8.450592 7.012273 4.579473 2.710243 3.484065 31 32 33 34 31 H 0.000000 32 H 1.774089 0.000000 33 H 2.580689 3.108966 0.000000 34 H 3.477536 2.396756 3.056435 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2855493 0.2950554 0.2897748 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.1543601551 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005664 -0.007743 -0.003523 Rot= 1.000000 0.000113 0.000199 -0.000329 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943264125 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162120 -0.000036845 0.000092419 2 6 -0.000819573 0.000074153 0.001297337 3 6 -0.000758451 0.002784050 0.000064920 4 1 0.000448771 -0.002695487 -0.000058760 5 6 0.001151310 0.000523283 -0.001480669 6 1 -0.000091485 -0.000106740 -0.000000935 7 1 0.000001065 -0.000012396 -0.000020403 8 1 0.000068497 0.000374578 -0.000111664 9 14 -0.001117026 -0.000145516 0.000901086 10 6 -0.000010230 0.000222985 0.000172260 11 1 -0.000072233 -0.000022896 0.000052664 12 1 0.000054275 0.000010605 -0.000011767 13 1 0.000020343 -0.000005665 0.000026971 14 6 0.000059493 -0.000027760 -0.000069130 15 1 0.000040134 -0.000045771 0.000022694 16 1 0.000020212 0.000057660 -0.000025706 17 1 0.000024717 0.000004166 0.000066118 18 6 0.000042427 0.000010077 -0.000061472 19 6 0.000007249 -0.000011590 0.000036470 20 6 0.000016939 -0.000000116 -0.000012625 21 6 0.000007753 0.000002741 -0.000012017 22 6 -0.000006232 -0.000003784 -0.000013457 23 6 -0.000010021 -0.000023931 0.000025537 24 1 0.000011013 0.000006756 -0.000014725 25 1 0.000001356 0.000002098 -0.000003410 26 1 0.000000659 0.000003053 -0.000007095 27 1 -0.000000491 -0.000000584 -0.000001519 28 1 0.000026640 0.000018838 -0.000000237 29 6 0.000030579 -0.000139222 -0.000063020 30 1 -0.000030323 0.000065734 -0.000018376 31 1 0.000034116 -0.000010353 0.000006215 32 1 -0.000013420 -0.000017326 -0.000002328 33 1 0.000244694 -0.000215067 -0.000136769 34 1 0.000779365 -0.000639730 -0.000638609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784050 RMS 0.000504439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381725 RMS 0.000297089 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 28 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00095 0.00116 0.00181 0.00251 0.00258 Eigenvalues --- 0.00355 0.01242 0.01274 0.01953 0.02012 Eigenvalues --- 0.02089 0.02136 0.02146 0.02391 0.02436 Eigenvalues --- 0.02520 0.02637 0.02723 0.02842 0.03038 Eigenvalues --- 0.03190 0.03572 0.03598 0.04018 0.04410 Eigenvalues --- 0.05159 0.05247 0.05363 0.05407 0.05512 Eigenvalues --- 0.07112 0.07138 0.08160 0.08916 0.11951 Eigenvalues --- 0.12118 0.12483 0.12991 0.13413 0.14040 Eigenvalues --- 0.14298 0.14495 0.15041 0.15303 0.15741 Eigenvalues --- 0.15822 0.15920 0.16005 0.16008 0.16063 Eigenvalues --- 0.16130 0.16223 0.16533 0.16713 0.17021 Eigenvalues --- 0.17398 0.18163 0.18889 0.19585 0.19786 Eigenvalues --- 0.19893 0.21345 0.21975 0.22020 0.23471 Eigenvalues --- 0.27820 0.32179 0.32924 0.33626 0.33813 Eigenvalues --- 0.33853 0.33946 0.33982 0.33991 0.34073 Eigenvalues --- 0.34088 0.34138 0.34230 0.34451 0.34519 Eigenvalues --- 0.34596 0.34942 0.35122 0.35128 0.35129 Eigenvalues --- 0.35152 0.35348 0.36247 0.41031 0.41367 Eigenvalues --- 0.43097 0.45590 0.45839 0.46364 0.59740 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.75763462D-04 EMin= 9.50882720D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01743244 RMS(Int)= 0.00026891 Iteration 2 RMS(Cart)= 0.00030527 RMS(Int)= 0.00003186 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003186 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53070 0.00016 0.00000 0.00024 0.00024 2.53094 R2 2.84106 0.00003 0.00000 0.00012 0.00012 2.84118 R3 2.05915 0.00007 0.00000 0.00004 0.00004 2.05920 R4 2.84814 -0.00053 0.00000 -0.00092 -0.00092 2.84722 R5 2.06459 -0.00011 0.00000 -0.00011 -0.00011 2.06448 R6 2.08495 -0.00010 0.00000 -0.00088 -0.00088 2.08406 R7 2.90697 -0.00138 0.00000 -0.00050 -0.00050 2.90647 R8 3.64011 0.00087 0.00000 0.00169 0.00169 3.64180 R9 2.07389 0.00006 0.00000 -0.00001 -0.00001 2.07389 R10 2.06918 -0.00001 0.00000 -0.00004 -0.00004 2.06914 R11 2.07200 -0.00019 0.00000 -0.00004 -0.00004 2.07195 R12 3.57532 0.00010 0.00000 -0.00016 -0.00016 3.57517 R13 3.58255 -0.00001 0.00000 -0.00026 -0.00026 3.58229 R14 3.58268 0.00003 0.00000 0.00035 0.00035 3.58303 R15 2.07176 0.00003 0.00000 0.00005 0.00005 2.07181 R16 2.07130 -0.00003 0.00000 -0.00017 -0.00017 2.07113 R17 2.07111 0.00002 0.00000 -0.00007 -0.00007 2.07104 R18 2.07185 -0.00002 0.00000 -0.00006 -0.00006 2.07179 R19 2.07253 0.00004 0.00000 0.00005 0.00005 2.07258 R20 2.07135 -0.00006 0.00000 0.00001 0.00001 2.07136 R21 2.66202 0.00004 0.00000 0.00004 0.00004 2.66206 R22 2.65799 0.00000 0.00000 -0.00006 -0.00006 2.65793 R23 2.63627 0.00000 0.00000 -0.00006 -0.00006 2.63621 R24 2.05796 0.00001 0.00000 0.00000 0.00000 2.05796 R25 2.63919 -0.00001 0.00000 0.00005 0.00005 2.63924 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63635 0.00001 0.00000 -0.00005 -0.00005 2.63630 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63979 -0.00001 0.00000 0.00003 0.00003 2.63982 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05521 -0.00001 0.00000 -0.00003 -0.00003 2.05518 R32 2.07669 -0.00004 0.00000 -0.00013 -0.00013 2.07655 R33 2.07688 -0.00003 0.00000 -0.00014 -0.00014 2.07674 R34 2.07077 -0.00001 0.00000 -0.00005 -0.00005 2.07072 A1 2.17540 0.00011 0.00000 0.00029 0.00029 2.17569 A2 2.08696 -0.00013 0.00000 -0.00056 -0.00056 2.08640 A3 2.02081 0.00001 0.00000 0.00025 0.00024 2.02106 A4 2.22319 -0.00032 0.00000 -0.00024 -0.00032 2.22287 A5 2.04945 0.00027 0.00000 0.00154 0.00146 2.05092 A6 2.00987 0.00007 0.00000 -0.00050 -0.00058 2.00929 A7 1.87098 0.00034 0.00000 0.00263 0.00230 1.87328 A8 2.00556 -0.00061 0.00000 -0.00682 -0.00686 1.99871 A9 1.91458 0.00056 0.00000 0.00602 0.00597 1.92055 A10 1.90681 -0.00122 0.00000 -0.02315 -0.02317 1.88364 A11 1.80088 0.00102 0.00000 0.02592 0.02589 1.82676 A12 1.95198 0.00005 0.00000 -0.00137 -0.00131 1.95067 A13 1.93858 0.00021 0.00000 -0.00074 -0.00074 1.93784 A14 1.93602 0.00008 0.00000 0.00010 0.00010 1.93612 A15 1.95304 -0.00055 0.00000 0.00085 0.00085 1.95389 A16 1.88449 -0.00004 0.00000 0.00156 0.00156 1.88605 A17 1.87221 0.00014 0.00000 -0.00028 -0.00028 1.87193 A18 1.87634 0.00016 0.00000 -0.00150 -0.00150 1.87484 A19 1.91885 0.00028 0.00000 0.00086 0.00086 1.91971 A20 1.91374 -0.00006 0.00000 -0.00106 -0.00106 1.91268 A21 1.89655 -0.00015 0.00000 -0.00026 -0.00026 1.89629 A22 1.91190 -0.00006 0.00000 0.00056 0.00056 1.91245 A23 1.92477 -0.00006 0.00000 -0.00052 -0.00052 1.92425 A24 1.89781 0.00004 0.00000 0.00040 0.00040 1.89822 A25 1.94653 0.00014 0.00000 -0.00138 -0.00138 1.94515 A26 1.91773 -0.00008 0.00000 -0.00007 -0.00007 1.91766 A27 1.96124 -0.00003 0.00000 0.00068 0.00068 1.96192 A28 1.88014 -0.00002 0.00000 0.00028 0.00028 1.88043 A29 1.88030 -0.00005 0.00000 -0.00014 -0.00014 1.88016 A30 1.87460 0.00004 0.00000 0.00068 0.00068 1.87528 A31 1.92886 -0.00009 0.00000 0.00072 0.00072 1.92958 A32 1.95187 0.00009 0.00000 -0.00021 -0.00021 1.95166 A33 1.94701 0.00000 0.00000 -0.00093 -0.00093 1.94608 A34 1.87364 -0.00002 0.00000 0.00006 0.00006 1.87370 A35 1.87972 0.00003 0.00000 0.00062 0.00062 1.88034 A36 1.87946 -0.00001 0.00000 -0.00022 -0.00022 1.87923 A37 2.10245 0.00008 0.00000 0.00009 0.00009 2.10254 A38 2.13462 -0.00006 0.00000 -0.00003 -0.00003 2.13458 A39 2.04612 -0.00002 0.00000 -0.00006 -0.00006 2.04606 A40 2.12274 0.00001 0.00000 0.00002 0.00002 2.12276 A41 2.09201 0.00002 0.00000 0.00001 0.00001 2.09202 A42 2.06843 -0.00003 0.00000 -0.00002 -0.00002 2.06841 A43 2.09361 -0.00001 0.00000 0.00002 0.00002 2.09364 A44 2.09393 0.00001 0.00000 0.00006 0.00006 2.09398 A45 2.09565 0.00000 0.00000 -0.00008 -0.00008 2.09557 A46 2.08755 0.00000 0.00000 -0.00003 -0.00003 2.08752 A47 2.09748 0.00000 0.00000 -0.00004 -0.00004 2.09744 A48 2.09816 0.00000 0.00000 0.00007 0.00007 2.09822 A49 2.09521 0.00001 0.00000 -0.00002 -0.00002 2.09519 A50 2.09562 0.00000 0.00000 0.00006 0.00006 2.09569 A51 2.09235 -0.00001 0.00000 -0.00004 -0.00004 2.09231 A52 2.12114 0.00000 0.00000 0.00006 0.00006 2.12120 A53 2.09089 -0.00001 0.00000 -0.00003 -0.00003 2.09087 A54 2.07115 0.00001 0.00000 -0.00004 -0.00004 2.07112 A55 1.94388 0.00009 0.00000 0.00035 0.00035 1.94423 A56 1.94617 -0.00004 0.00000 -0.00013 -0.00013 1.94603 A57 1.94699 0.00000 0.00000 -0.00005 -0.00005 1.94693 A58 1.85774 -0.00002 0.00000 0.00001 0.00001 1.85775 A59 1.88260 -0.00005 0.00000 -0.00011 -0.00011 1.88249 A60 1.88252 0.00000 0.00000 -0.00007 -0.00007 1.88244 D1 3.11476 0.00028 0.00000 0.01176 0.01176 3.12652 D2 0.01483 -0.00034 0.00000 -0.01311 -0.01312 0.00171 D3 -0.03139 0.00011 0.00000 0.00627 0.00628 -0.02511 D4 -3.13132 -0.00051 0.00000 -0.01860 -0.01861 3.13326 D5 2.10557 -0.00009 0.00000 -0.00405 -0.00405 2.10152 D6 -2.10512 -0.00008 0.00000 -0.00389 -0.00389 -2.10901 D7 0.00096 -0.00010 0.00000 -0.00411 -0.00411 -0.00315 D8 -1.03162 0.00007 0.00000 0.00126 0.00126 -1.03037 D9 1.04087 0.00009 0.00000 0.00142 0.00142 1.04229 D10 -3.13623 0.00007 0.00000 0.00120 0.00120 -3.13504 D11 2.35619 -0.00127 0.00000 0.00000 0.00000 2.35619 D12 0.23348 0.00043 0.00000 0.03212 0.03214 0.26562 D13 -1.98323 0.00036 0.00000 0.03431 0.03433 -1.94889 D14 -0.82625 -0.00066 0.00000 0.02443 0.02441 -0.80184 D15 -2.94896 0.00104 0.00000 0.05655 0.05655 -2.89241 D16 1.11752 0.00097 0.00000 0.05874 0.05875 1.17626 D17 0.97932 -0.00051 0.00000 -0.02251 -0.02246 0.95686 D18 3.07530 -0.00036 0.00000 -0.02096 -0.02091 3.05438 D19 -1.11254 -0.00046 0.00000 -0.02223 -0.02218 -1.13472 D20 -1.12381 0.00037 0.00000 -0.00405 -0.00412 -1.12792 D21 0.97218 0.00052 0.00000 -0.00250 -0.00257 0.96960 D22 3.06753 0.00041 0.00000 -0.00377 -0.00384 3.06369 D23 -3.10636 -0.00019 0.00000 -0.02106 -0.02104 -3.12740 D24 -1.01038 -0.00004 0.00000 -0.01951 -0.01950 -1.02987 D25 1.08498 -0.00014 0.00000 -0.02078 -0.02076 1.06421 D26 1.19804 -0.00048 0.00000 -0.00577 -0.00582 1.19221 D27 -0.90494 -0.00055 0.00000 -0.00633 -0.00638 -0.91132 D28 -2.97711 -0.00048 0.00000 -0.00605 -0.00610 -2.98321 D29 -3.09581 0.00065 0.00000 0.01259 0.01264 -3.08317 D30 1.08440 0.00058 0.00000 0.01203 0.01208 1.09648 D31 -0.98777 0.00065 0.00000 0.01231 0.01236 -0.97541 D32 -1.04847 -0.00017 0.00000 -0.00045 -0.00045 -1.04892 D33 3.13173 -0.00024 0.00000 -0.00101 -0.00100 3.13073 D34 1.05957 -0.00017 0.00000 -0.00072 -0.00072 1.05885 D35 -3.06190 -0.00004 0.00000 0.00361 0.00361 -3.05829 D36 -0.97829 -0.00003 0.00000 0.00304 0.00304 -0.97525 D37 1.10782 -0.00005 0.00000 0.00429 0.00429 1.11211 D38 -0.95780 0.00003 0.00000 0.00319 0.00319 -0.95461 D39 1.12581 0.00004 0.00000 0.00262 0.00262 1.12843 D40 -3.07127 0.00002 0.00000 0.00387 0.00387 -3.06740 D41 1.13033 0.00001 0.00000 0.00371 0.00371 1.13404 D42 -3.06924 0.00002 0.00000 0.00314 0.00314 -3.06610 D43 -0.98314 0.00000 0.00000 0.00439 0.00439 -0.97875 D44 -3.08255 0.00017 0.00000 -0.00280 -0.00280 -3.08535 D45 -0.99626 0.00015 0.00000 -0.00237 -0.00237 -0.99863 D46 1.10988 0.00019 0.00000 -0.00345 -0.00345 1.10643 D47 1.09343 -0.00010 0.00000 -0.00354 -0.00354 1.08989 D48 -3.10346 -0.00013 0.00000 -0.00312 -0.00312 -3.10658 D49 -0.99732 -0.00008 0.00000 -0.00420 -0.00420 -1.00152 D50 -1.01117 -0.00002 0.00000 -0.00349 -0.00349 -1.01466 D51 1.07513 -0.00005 0.00000 -0.00306 -0.00306 1.07206 D52 -3.10192 0.00000 0.00000 -0.00414 -0.00414 -3.10607 D53 1.07542 -0.00011 0.00000 -0.00126 -0.00126 1.07416 D54 -2.06597 -0.00010 0.00000 -0.00075 -0.00075 -2.06672 D55 -3.10338 0.00010 0.00000 -0.00069 -0.00069 -3.10406 D56 0.03841 0.00011 0.00000 -0.00017 -0.00017 0.03824 D57 -1.00674 0.00002 0.00000 -0.00007 -0.00007 -1.00681 D58 2.13505 0.00003 0.00000 0.00045 0.00045 2.13550 D59 -3.14074 0.00001 0.00000 0.00059 0.00059 -3.14015 D60 0.00266 0.00001 0.00000 0.00040 0.00040 0.00306 D61 0.00067 0.00000 0.00000 0.00010 0.00010 0.00076 D62 -3.13911 0.00001 0.00000 -0.00010 -0.00010 -3.13921 D63 -3.14124 -0.00001 0.00000 -0.00061 -0.00061 3.14133 D64 -0.00172 -0.00001 0.00000 -0.00042 -0.00042 -0.00213 D65 0.00054 0.00000 0.00000 -0.00011 -0.00011 0.00043 D66 3.14007 0.00000 0.00000 0.00008 0.00008 3.14015 D67 -0.00096 0.00000 0.00000 -0.00008 -0.00008 -0.00105 D68 -3.14147 0.00000 0.00000 -0.00015 -0.00015 3.14156 D69 3.13884 0.00000 0.00000 0.00011 0.00011 3.13895 D70 -0.00167 0.00000 0.00000 0.00004 0.00004 -0.00163 D71 0.00004 0.00000 0.00000 0.00008 0.00008 0.00012 D72 -3.14095 0.00000 0.00000 -0.00002 -0.00002 -3.14097 D73 3.14055 0.00000 0.00000 0.00015 0.00015 3.14070 D74 -0.00044 0.00000 0.00000 0.00005 0.00005 -0.00039 D75 0.00114 0.00000 0.00000 -0.00009 -0.00009 0.00105 D76 -3.14057 0.00000 0.00000 -0.00009 -0.00009 -3.14066 D77 -3.14105 0.00000 0.00000 0.00001 0.00001 -3.14104 D78 0.00043 0.00000 0.00000 0.00001 0.00001 0.00044 D79 -0.00145 0.00000 0.00000 0.00011 0.00011 -0.00134 D80 -3.14100 0.00000 0.00000 -0.00008 -0.00008 -3.14108 D81 3.14026 0.00000 0.00000 0.00011 0.00011 3.14036 D82 0.00071 0.00000 0.00000 -0.00008 -0.00008 0.00062 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.079204 0.001800 NO RMS Displacement 0.017457 0.001200 NO Predicted change in Energy=-1.399702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521514 -0.410099 0.566826 2 6 0 0.506482 0.403735 0.840064 3 6 0 1.514565 0.262114 1.950834 4 1 0 2.510511 0.451633 1.516750 5 6 0 1.543304 -1.125521 2.613559 6 1 0 1.696558 -1.915338 1.867164 7 1 0 2.352284 -1.191342 3.348482 8 1 0 0.605907 -1.349538 3.136303 9 14 0 1.271467 1.667898 3.246444 10 6 0 -0.365137 1.425788 4.164148 11 1 0 -0.568166 2.258183 4.848173 12 1 0 -1.191195 1.374874 3.445652 13 1 0 -0.382298 0.500152 4.750666 14 6 0 1.264544 3.347671 2.367882 15 1 0 1.184438 4.162900 3.096549 16 1 0 2.184595 3.511273 1.793753 17 1 0 0.419858 3.435102 1.674821 18 6 0 2.721308 1.624397 4.467555 19 6 0 4.040477 1.828852 4.017629 20 6 0 5.125101 1.800297 4.894473 21 6 0 4.915796 1.565767 6.255264 22 6 0 3.619290 1.361148 6.727944 23 6 0 2.539274 1.390089 5.842421 24 1 0 1.538114 1.228253 6.235177 25 1 0 3.447522 1.178780 7.786010 26 1 0 5.758356 1.543336 6.941785 27 1 0 6.132352 1.961555 4.518094 28 1 0 4.230402 2.016168 2.961779 29 6 0 -1.504999 -0.199647 -0.550735 30 1 0 -1.501111 -1.045080 -1.252684 31 1 0 -2.533076 -0.114676 -0.171846 32 1 0 -1.280060 0.709914 -1.118914 33 1 0 -0.677516 -1.301188 1.174302 34 1 0 0.636440 1.283175 0.205089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339313 0.000000 3 C 2.552051 1.506684 0.000000 4 H 3.292128 2.115733 1.102839 0.000000 5 C 2.994064 2.561036 1.538038 2.150789 0.000000 6 H 2.979340 2.801662 2.186645 2.527422 1.097453 7 H 4.075128 3.499059 2.183512 2.465693 1.094940 8 H 2.959027 2.890772 2.197366 3.081345 1.096430 9 Si 3.835780 2.823823 1.927157 2.450791 2.877088 10 C 4.041740 3.585226 3.128287 4.028281 3.543396 11 H 5.044982 4.545194 4.088599 4.882649 4.571790 12 H 3.452860 3.257960 3.285400 4.275004 3.797610 13 H 4.283977 4.011487 3.390252 4.339229 3.304237 14 C 4.533723 3.402301 3.123637 3.265562 4.488599 15 H 5.497463 4.436516 4.078944 4.245909 5.322543 16 H 4.919912 3.658193 3.321242 3.089393 4.752178 17 H 4.110888 3.145395 3.367851 3.646492 4.789848 18 C 5.465415 4.422009 3.105790 3.182305 3.519524 19 C 6.142695 4.961551 3.620295 3.239124 4.115289 20 C 7.449741 6.302401 4.905812 4.479285 5.156768 21 C 8.113367 7.079319 5.638795 5.429569 5.646128 22 C 7.631707 6.728547 5.334653 5.404920 5.236546 23 C 6.359324 5.488962 4.179330 4.426393 4.212576 24 H 6.249517 5.554397 4.391989 4.879779 4.319305 25 H 8.390138 7.582650 6.214973 6.380467 5.974120 26 H 9.159300 8.130920 6.675394 6.416489 6.604772 27 H 8.093898 6.899646 5.550034 4.940209 5.849500 28 H 5.848357 4.579213 3.387401 2.737500 4.148730 29 C 1.503487 2.518819 3.948270 4.563219 4.490228 30 H 2.161811 3.241773 4.589726 5.099316 4.921663 31 H 2.163167 3.245247 4.585972 5.348815 5.039560 32 H 2.161374 2.668909 4.175382 4.624052 5.027083 33 H 1.089681 2.102457 2.802166 3.654198 2.652237 34 H 2.082999 1.092473 2.204834 2.433938 3.524904 6 7 8 9 10 6 H 0.000000 7 H 1.774388 0.000000 8 H 1.766455 1.766318 0.000000 9 Si 3.862991 3.058403 3.091928 0.000000 10 C 4.548610 3.859930 3.114775 1.891896 0.000000 11 H 5.606574 4.762072 4.162283 2.509626 1.096354 12 H 4.653626 4.376203 3.278368 2.488021 1.095993 13 H 4.297769 3.507878 2.646520 2.522152 1.095946 14 C 5.304397 4.769423 4.805002 1.895668 3.094523 15 H 6.222430 5.485913 5.542856 2.501015 3.321556 16 H 5.449007 4.955793 5.284144 2.518362 4.058221 17 H 5.504014 5.285773 5.006328 2.513613 3.293981 18 C 4.510197 3.052358 3.884771 1.896060 3.107675 19 C 4.912984 3.524106 4.761845 2.878897 4.426439 20 C 5.892831 4.362168 5.782365 4.193331 5.551248 21 C 6.460419 4.756325 6.066470 4.727004 5.681603 22 C 6.169234 4.420551 5.415550 4.210369 4.738448 23 C 5.238195 3.594228 4.308890 2.902345 3.354621 24 H 5.383940 3.853611 4.137273 3.032641 2.819671 25 H 6.904505 5.148658 6.007241 5.057876 5.264529 26 H 7.362908 5.656113 7.028381 5.814055 6.725047 27 H 6.460186 5.059413 6.588951 5.033044 6.529141 28 H 4.803674 3.736975 4.949283 2.992929 4.786776 29 C 4.363461 5.573687 4.401411 5.061132 5.115804 30 H 4.551471 6.003397 4.878056 5.940504 6.061163 31 H 5.028891 6.117080 4.724611 5.416348 5.086633 32 H 4.966776 6.063524 5.089704 5.146298 5.409280 33 H 2.548227 3.730793 2.344986 4.111907 4.058714 34 H 3.757237 4.352961 3.940067 3.130672 4.086275 11 12 13 14 15 11 H 0.000000 12 H 1.770725 0.000000 13 H 1.770516 1.767064 0.000000 14 C 3.270727 3.329290 4.061787 0.000000 15 H 3.125341 3.679483 4.313524 1.096344 0.000000 16 H 4.298536 4.323069 4.939546 1.096760 1.766978 17 H 3.525833 3.158460 4.326454 1.096118 1.770759 18 C 3.371527 4.051448 3.313072 3.082282 3.268887 19 C 4.702523 5.282390 4.675866 3.568512 3.801727 20 C 5.711838 6.494280 5.660610 4.866408 4.933888 21 C 5.703787 6.725006 5.609737 5.623039 5.535848 22 C 4.676858 5.823607 4.545728 5.338655 5.192817 23 C 3.376137 4.434088 3.243378 4.186823 4.130844 24 H 2.724142 3.905391 2.534144 4.418454 4.311406 25 H 5.091341 6.355695 4.933698 6.231019 6.001464 26 H 6.702171 7.781233 6.602792 6.661123 6.524468 27 H 6.715197 7.424868 6.680602 5.499116 5.598978 28 H 5.161716 5.480795 5.174497 3.304834 3.728877 29 C 6.005564 4.306820 5.463975 5.363969 6.290276 30 H 7.000171 5.294014 6.299182 6.328792 7.297332 31 H 5.889986 4.135903 5.406939 5.732363 6.542169 32 H 6.205648 4.613603 5.941544 5.058708 5.980552 33 H 5.116485 3.547423 4.015266 5.177656 6.084256 34 H 4.894890 3.721546 4.723687 3.055214 4.117482 16 17 18 19 20 16 H 0.000000 17 H 1.770380 0.000000 18 C 3.316260 4.046566 0.000000 19 C 3.349696 4.601921 1.408702 0.000000 20 C 4.603094 5.931110 2.447738 1.395020 0.000000 21 C 5.581177 6.684934 2.831098 2.417108 1.396627 22 C 5.570245 6.330222 2.446432 2.782437 2.412869 23 C 4.584422 5.103224 1.406517 2.403329 2.784489 24 H 5.035510 5.188210 2.163646 3.397066 3.871847 25 H 6.553064 7.183619 3.426092 3.869740 3.400227 26 H 6.568620 7.734291 3.918168 3.403427 2.158362 27 H 5.040678 6.548903 3.428038 2.154998 1.087298 28 H 2.790152 4.264960 2.167536 1.089026 2.140652 29 C 5.734165 4.676491 6.809702 7.465725 8.809557 30 H 6.604965 5.686161 7.594476 8.169754 9.475780 31 H 6.266379 4.973019 7.221979 8.033716 9.379893 32 H 5.323071 4.256915 6.932234 7.479586 8.853014 33 H 5.633399 4.887453 5.563863 6.335701 7.558389 34 H 3.144051 2.614920 4.757281 5.140106 6.511975 21 22 23 24 25 21 C 0.000000 22 C 1.395071 0.000000 23 C 2.418503 1.396933 0.000000 24 H 3.394562 2.142842 1.087552 0.000000 25 H 2.156101 1.087321 2.155715 2.460360 0.000000 26 H 1.087070 2.157435 3.405080 4.290573 2.487081 27 H 2.157410 3.399913 3.871772 4.959145 4.301200 28 H 3.394065 3.871242 3.398527 4.310958 4.958561 29 C 9.521813 9.037344 7.730190 7.572848 9.794327 30 H 10.215797 9.782580 8.520286 8.394819 10.541941 31 H 9.980848 9.361451 8.010272 7.708955 10.038330 32 H 9.669521 9.273668 7.969325 7.892619 10.092946 33 H 8.082125 7.509562 6.275511 6.076145 8.178073 34 H 7.416021 7.172943 5.950774 6.097375 8.086003 26 27 28 29 30 26 H 0.000000 27 H 2.487782 0.000000 28 H 4.289366 2.458152 0.000000 29 C 10.579800 9.417693 7.081131 0.000000 30 H 11.249404 10.030527 7.744881 1.098865 0.000000 31 H 11.049914 10.069553 7.752725 1.098963 1.760345 32 H 10.733535 9.396080 6.980226 1.095776 1.773911 33 H 9.098111 8.258373 6.187696 2.207685 2.575687 34 H 8.466686 7.019063 4.588374 2.712156 3.480661 31 32 33 34 31 H 0.000000 32 H 1.773960 0.000000 33 H 2.581285 3.109088 0.000000 34 H 3.484523 2.398872 3.056924 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2851967 0.2951365 0.2898736 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.1341325269 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001339 0.007029 -0.000181 Rot= 1.000000 -0.000494 -0.000102 -0.000260 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943403280 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014910 0.000011081 -0.000038356 2 6 -0.000089938 0.000038535 -0.000062816 3 6 -0.000000145 0.000083694 0.000065075 4 1 -0.000007945 -0.000040068 0.000016485 5 6 -0.000014393 -0.000074115 -0.000034690 6 1 0.000000122 0.000003765 0.000019617 7 1 0.000025364 0.000005452 -0.000002664 8 1 0.000020772 0.000024168 -0.000007830 9 14 0.000044614 -0.000026575 0.000026395 10 6 0.000035036 0.000054024 -0.000005946 11 1 -0.000025621 -0.000017126 -0.000003787 12 1 -0.000021880 0.000007143 0.000013861 13 1 0.000000287 -0.000018409 -0.000000344 14 6 -0.000012940 -0.000002247 -0.000039993 15 1 -0.000005060 0.000004442 0.000005190 16 1 0.000003544 -0.000006264 0.000017592 17 1 -0.000002407 -0.000002086 0.000018508 18 6 -0.000010289 0.000020516 -0.000022791 19 6 -0.000010619 -0.000010000 -0.000009097 20 6 0.000014730 0.000001693 0.000022884 21 6 0.000014609 -0.000001429 -0.000024403 22 6 -0.000019787 0.000005652 -0.000007609 23 6 0.000009657 -0.000023472 0.000029854 24 1 0.000007748 0.000006093 -0.000004464 25 1 0.000007106 0.000003674 0.000000945 26 1 0.000001224 0.000000097 0.000000544 27 1 -0.000001126 0.000006234 -0.000008202 28 1 0.000003129 0.000003536 -0.000003723 29 6 0.000030583 -0.000022277 0.000056539 30 1 -0.000003159 -0.000006248 -0.000006540 31 1 -0.000004611 -0.000001197 0.000000383 32 1 -0.000001414 0.000008976 -0.000007347 33 1 -0.000002188 -0.000014549 0.000006000 34 1 0.000000087 -0.000022716 -0.000009270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089938 RMS 0.000024396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082707 RMS 0.000014680 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 28 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.39D-04 DEPred=-1.40D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.1467D+00 3.6799D-01 Trust test= 9.94D-01 RLast= 1.23D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00116 0.00181 0.00251 0.00258 Eigenvalues --- 0.00355 0.01245 0.01277 0.01955 0.02012 Eigenvalues --- 0.02089 0.02136 0.02146 0.02391 0.02439 Eigenvalues --- 0.02522 0.02637 0.02724 0.02845 0.03051 Eigenvalues --- 0.03191 0.03569 0.03603 0.04016 0.04388 Eigenvalues --- 0.05160 0.05250 0.05360 0.05408 0.05513 Eigenvalues --- 0.07113 0.07136 0.08154 0.08916 0.11951 Eigenvalues --- 0.12116 0.12478 0.12983 0.13410 0.14039 Eigenvalues --- 0.14299 0.14496 0.15043 0.15300 0.15744 Eigenvalues --- 0.15824 0.15921 0.16005 0.16008 0.16063 Eigenvalues --- 0.16131 0.16226 0.16535 0.16711 0.17024 Eigenvalues --- 0.17400 0.18161 0.18891 0.19585 0.19785 Eigenvalues --- 0.19892 0.21308 0.21975 0.22019 0.23471 Eigenvalues --- 0.27825 0.32186 0.32945 0.33625 0.33814 Eigenvalues --- 0.33853 0.33946 0.33983 0.33990 0.34073 Eigenvalues --- 0.34088 0.34139 0.34230 0.34451 0.34520 Eigenvalues --- 0.34592 0.34942 0.35122 0.35128 0.35129 Eigenvalues --- 0.35152 0.35352 0.36255 0.41031 0.41367 Eigenvalues --- 0.43098 0.45590 0.45839 0.46364 0.59744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.54629903D-07 EMin= 9.51861373D-04 Quartic linear search produced a step of 0.01192. Iteration 1 RMS(Cart)= 0.00215004 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53094 -0.00002 0.00000 -0.00003 -0.00003 2.53090 R2 2.84118 -0.00005 0.00000 -0.00016 -0.00016 2.84102 R3 2.05920 0.00001 0.00000 0.00003 0.00003 2.05923 R4 2.84722 0.00008 -0.00001 0.00027 0.00026 2.84748 R5 2.06448 -0.00001 0.00000 -0.00003 -0.00003 2.06444 R6 2.08406 -0.00002 -0.00001 -0.00003 -0.00004 2.08403 R7 2.90647 0.00003 -0.00001 0.00017 0.00017 2.90664 R8 3.64180 0.00001 0.00002 -0.00005 -0.00003 3.64177 R9 2.07389 -0.00002 0.00000 -0.00007 -0.00007 2.07382 R10 2.06914 0.00002 0.00000 0.00002 0.00002 2.06915 R11 2.07195 -0.00003 0.00000 -0.00007 -0.00007 2.07188 R12 3.57517 0.00001 0.00000 0.00002 0.00002 3.57518 R13 3.58229 -0.00001 0.00000 -0.00001 -0.00001 3.58228 R14 3.58303 0.00000 0.00000 0.00000 0.00000 3.58304 R15 2.07181 -0.00001 0.00000 -0.00005 -0.00004 2.07176 R16 2.07113 0.00001 0.00000 0.00003 0.00002 2.07115 R17 2.07104 0.00001 0.00000 0.00006 0.00006 2.07109 R18 2.07179 0.00001 0.00000 0.00002 0.00002 2.07181 R19 2.07258 -0.00001 0.00000 -0.00003 -0.00003 2.07255 R20 2.07136 -0.00001 0.00000 -0.00002 -0.00002 2.07135 R21 2.66206 0.00000 0.00000 -0.00001 -0.00001 2.66205 R22 2.65793 0.00002 0.00000 0.00005 0.00005 2.65799 R23 2.63621 0.00001 0.00000 0.00005 0.00005 2.63626 R24 2.05796 0.00000 0.00000 0.00001 0.00001 2.05797 R25 2.63924 -0.00001 0.00000 -0.00005 -0.00005 2.63919 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63630 0.00001 0.00000 0.00004 0.00004 2.63634 R28 2.05426 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63982 -0.00001 0.00000 -0.00004 -0.00004 2.63978 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05518 -0.00001 0.00000 -0.00002 -0.00002 2.05516 R32 2.07655 0.00001 0.00000 0.00003 0.00003 2.07658 R33 2.07674 0.00000 0.00000 0.00001 0.00000 2.07674 R34 2.07072 0.00001 0.00000 0.00004 0.00004 2.07076 A1 2.17569 0.00001 0.00000 0.00005 0.00006 2.17575 A2 2.08640 0.00000 -0.00001 0.00001 0.00000 2.08640 A3 2.02106 -0.00001 0.00000 -0.00006 -0.00006 2.02100 A4 2.22287 -0.00005 0.00000 -0.00022 -0.00022 2.22265 A5 2.05092 0.00001 0.00002 0.00008 0.00010 2.05101 A6 2.00929 0.00003 -0.00001 0.00014 0.00013 2.00942 A7 1.87328 0.00000 0.00003 -0.00010 -0.00008 1.87320 A8 1.99871 -0.00003 -0.00008 0.00002 -0.00006 1.99864 A9 1.92055 0.00005 0.00007 0.00051 0.00058 1.92113 A10 1.88364 -0.00001 -0.00028 -0.00009 -0.00037 1.88328 A11 1.82676 -0.00001 0.00031 -0.00067 -0.00037 1.82639 A12 1.95067 0.00000 -0.00002 0.00024 0.00023 1.95089 A13 1.93784 0.00002 -0.00001 0.00014 0.00013 1.93798 A14 1.93612 -0.00002 0.00000 -0.00022 -0.00022 1.93590 A15 1.95389 -0.00002 0.00001 -0.00011 -0.00010 1.95379 A16 1.88605 -0.00001 0.00002 -0.00003 -0.00001 1.88604 A17 1.87193 0.00001 0.00000 0.00012 0.00011 1.87205 A18 1.87484 0.00002 -0.00002 0.00011 0.00010 1.87493 A19 1.91971 0.00001 0.00001 0.00037 0.00038 1.92009 A20 1.91268 0.00000 -0.00001 -0.00020 -0.00021 1.91247 A21 1.89629 -0.00001 0.00000 -0.00019 -0.00019 1.89610 A22 1.91245 -0.00002 0.00001 -0.00015 -0.00015 1.91231 A23 1.92425 0.00001 -0.00001 0.00010 0.00010 1.92435 A24 1.89822 0.00001 0.00000 0.00006 0.00006 1.89828 A25 1.94515 0.00004 -0.00002 0.00028 0.00026 1.94542 A26 1.91766 0.00002 0.00000 0.00014 0.00014 1.91780 A27 1.96192 -0.00002 0.00001 -0.00015 -0.00014 1.96178 A28 1.88043 -0.00003 0.00000 -0.00016 -0.00015 1.88028 A29 1.88016 -0.00001 0.00000 -0.00001 -0.00001 1.88016 A30 1.87528 -0.00001 0.00001 -0.00013 -0.00012 1.87516 A31 1.92958 0.00000 0.00001 0.00000 0.00001 1.92959 A32 1.95166 -0.00002 0.00000 -0.00006 -0.00007 1.95160 A33 1.94608 0.00000 -0.00001 -0.00004 -0.00005 1.94602 A34 1.87370 0.00000 0.00000 0.00002 0.00002 1.87372 A35 1.88034 0.00000 0.00001 -0.00008 -0.00007 1.88027 A36 1.87923 0.00002 0.00000 0.00017 0.00017 1.87940 A37 2.10254 0.00000 0.00000 -0.00004 -0.00004 2.10250 A38 2.13458 0.00001 0.00000 0.00006 0.00006 2.13464 A39 2.04606 -0.00001 0.00000 -0.00002 -0.00002 2.04604 A40 2.12276 0.00000 0.00000 0.00002 0.00002 2.12278 A41 2.09202 0.00000 0.00000 0.00003 0.00003 2.09204 A42 2.06841 0.00000 0.00000 -0.00005 -0.00005 2.06836 A43 2.09364 0.00000 0.00000 -0.00001 -0.00001 2.09362 A44 2.09398 0.00000 0.00000 -0.00005 -0.00005 2.09394 A45 2.09557 0.00001 0.00000 0.00006 0.00006 2.09563 A46 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A47 2.09744 0.00000 0.00000 0.00005 0.00005 2.09749 A48 2.09822 -0.00001 0.00000 -0.00005 -0.00005 2.09817 A49 2.09519 0.00000 0.00000 0.00002 0.00002 2.09521 A50 2.09569 -0.00001 0.00000 -0.00005 -0.00005 2.09563 A51 2.09231 0.00000 0.00000 0.00004 0.00004 2.09234 A52 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A53 2.09087 0.00000 0.00000 -0.00003 -0.00003 2.09083 A54 2.07112 0.00000 0.00000 0.00004 0.00004 2.07115 A55 1.94423 0.00000 0.00000 -0.00003 -0.00002 1.94421 A56 1.94603 0.00000 0.00000 0.00006 0.00006 1.94609 A57 1.94693 0.00000 0.00000 0.00002 0.00002 1.94695 A58 1.85775 0.00000 0.00000 -0.00001 -0.00001 1.85774 A59 1.88249 0.00000 0.00000 -0.00004 -0.00004 1.88245 A60 1.88244 0.00000 0.00000 -0.00001 -0.00001 1.88244 D1 3.12652 0.00002 0.00014 0.00034 0.00048 3.12700 D2 0.00171 -0.00001 -0.00016 0.00000 -0.00016 0.00155 D3 -0.02511 0.00001 0.00007 0.00022 0.00029 -0.02482 D4 3.13326 -0.00001 -0.00022 -0.00012 -0.00034 3.13292 D5 2.10152 0.00000 -0.00005 -0.00005 -0.00010 2.10142 D6 -2.10901 0.00000 -0.00005 -0.00005 -0.00009 -2.10910 D7 -0.00315 0.00000 -0.00005 0.00000 -0.00004 -0.00319 D8 -1.03037 0.00000 0.00001 0.00006 0.00008 -1.03029 D9 1.04229 0.00000 0.00002 0.00007 0.00009 1.04237 D10 -3.13504 0.00000 0.00001 0.00012 0.00013 -3.13491 D11 2.35619 -0.00004 0.00000 0.00000 0.00000 2.35619 D12 0.26562 0.00000 0.00038 0.00017 0.00056 0.26618 D13 -1.94889 -0.00002 0.00041 -0.00059 -0.00018 -1.94908 D14 -0.80184 -0.00001 0.00029 0.00033 0.00062 -0.80122 D15 -2.89241 0.00002 0.00067 0.00050 0.00118 -2.89123 D16 1.17626 0.00001 0.00070 -0.00026 0.00044 1.17670 D17 0.95686 -0.00003 -0.00027 -0.00139 -0.00165 0.95520 D18 3.05438 -0.00003 -0.00025 -0.00148 -0.00173 3.05266 D19 -1.13472 -0.00003 -0.00026 -0.00156 -0.00182 -1.13654 D20 -1.12792 0.00000 -0.00005 -0.00121 -0.00126 -1.12918 D21 0.96960 0.00000 -0.00003 -0.00130 -0.00133 0.96827 D22 3.06369 0.00000 -0.00005 -0.00138 -0.00143 3.06226 D23 -3.12740 0.00002 -0.00025 -0.00047 -0.00072 -3.12812 D24 -1.02987 0.00002 -0.00023 -0.00056 -0.00079 -1.03067 D25 1.06421 0.00001 -0.00025 -0.00064 -0.00089 1.06332 D26 1.19221 -0.00002 -0.00007 -0.00152 -0.00159 1.19062 D27 -0.91132 -0.00001 -0.00008 -0.00144 -0.00152 -0.91284 D28 -2.98321 -0.00001 -0.00007 -0.00129 -0.00136 -2.98457 D29 -3.08317 0.00000 0.00015 -0.00176 -0.00161 -3.08478 D30 1.09648 0.00001 0.00014 -0.00168 -0.00153 1.09494 D31 -0.97541 0.00001 0.00015 -0.00152 -0.00138 -0.97678 D32 -1.04892 -0.00002 -0.00001 -0.00214 -0.00214 -1.05106 D33 3.13073 0.00000 -0.00001 -0.00206 -0.00207 3.12866 D34 1.05885 -0.00001 -0.00001 -0.00190 -0.00191 1.05694 D35 -3.05829 0.00000 0.00004 -0.00297 -0.00293 -3.06122 D36 -0.97525 0.00000 0.00004 -0.00290 -0.00286 -0.97811 D37 1.11211 -0.00001 0.00005 -0.00306 -0.00301 1.10910 D38 -0.95461 0.00000 0.00004 -0.00308 -0.00304 -0.95765 D39 1.12843 0.00000 0.00003 -0.00300 -0.00297 1.12546 D40 -3.06740 -0.00001 0.00005 -0.00317 -0.00312 -3.07052 D41 1.13404 0.00000 0.00004 -0.00304 -0.00299 1.13105 D42 -3.06610 0.00000 0.00004 -0.00296 -0.00292 -3.06903 D43 -0.97875 0.00000 0.00005 -0.00312 -0.00307 -0.98182 D44 -3.08535 0.00000 -0.00003 -0.00146 -0.00149 -3.08684 D45 -0.99863 0.00000 -0.00003 -0.00148 -0.00150 -1.00014 D46 1.10643 0.00001 -0.00004 -0.00133 -0.00137 1.10506 D47 1.08989 0.00000 -0.00004 -0.00169 -0.00174 1.08816 D48 -3.10658 -0.00001 -0.00004 -0.00171 -0.00175 -3.10833 D49 -1.00152 0.00000 -0.00005 -0.00157 -0.00162 -1.00313 D50 -1.01466 -0.00001 -0.00004 -0.00176 -0.00180 -1.01646 D51 1.07206 -0.00001 -0.00004 -0.00178 -0.00182 1.07024 D52 -3.10607 0.00000 -0.00005 -0.00164 -0.00169 -3.10775 D53 1.07416 -0.00001 -0.00002 0.00040 0.00039 1.07455 D54 -2.06672 0.00000 -0.00001 0.00078 0.00077 -2.06594 D55 -3.10406 0.00001 -0.00001 0.00080 0.00079 -3.10327 D56 0.03824 0.00001 0.00000 0.00118 0.00118 0.03942 D57 -1.00681 0.00000 0.00000 0.00071 0.00071 -1.00610 D58 2.13550 0.00000 0.00001 0.00109 0.00110 2.13660 D59 -3.14015 0.00000 0.00001 0.00028 0.00029 -3.13986 D60 0.00306 0.00000 0.00000 0.00036 0.00037 0.00343 D61 0.00076 0.00000 0.00000 -0.00008 -0.00008 0.00069 D62 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D63 3.14133 0.00000 -0.00001 -0.00024 -0.00025 3.14108 D64 -0.00213 0.00000 0.00000 -0.00044 -0.00045 -0.00258 D65 0.00043 0.00000 0.00000 0.00013 0.00013 0.00056 D66 3.14015 0.00000 0.00000 -0.00007 -0.00007 3.14008 D67 -0.00105 0.00000 0.00000 0.00007 0.00007 -0.00098 D68 3.14156 0.00000 0.00000 0.00010 0.00010 -3.14153 D69 3.13895 0.00000 0.00000 -0.00001 0.00000 3.13894 D70 -0.00163 0.00000 0.00000 0.00002 0.00002 -0.00161 D71 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00002 D72 -3.14097 0.00000 0.00000 -0.00001 -0.00001 -3.14098 D73 3.14070 0.00000 0.00000 -0.00014 -0.00014 3.14056 D74 -0.00039 0.00000 0.00000 -0.00004 -0.00004 -0.00043 D75 0.00105 0.00000 0.00000 0.00016 0.00016 0.00120 D76 -3.14066 0.00000 0.00000 0.00012 0.00012 -3.14053 D77 -3.14104 0.00000 0.00000 0.00006 0.00006 -3.14098 D78 0.00044 0.00000 0.00000 0.00003 0.00003 0.00046 D79 -0.00134 0.00000 0.00000 -0.00017 -0.00017 -0.00151 D80 -3.14108 0.00000 0.00000 0.00003 0.00003 -3.14106 D81 3.14036 0.00000 0.00000 -0.00014 -0.00014 3.14023 D82 0.00062 0.00000 0.00000 0.00006 0.00006 0.00068 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011455 0.001800 NO RMS Displacement 0.002150 0.001200 NO Predicted change in Energy=-2.461768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521698 -0.411058 0.567527 2 6 0 0.505503 0.404015 0.839979 3 6 0 1.514241 0.263608 1.950493 4 1 0 2.509778 0.454042 1.515923 5 6 0 1.545078 -1.124210 2.612946 6 1 0 1.697492 -1.913865 1.866261 7 1 0 2.355539 -1.189437 3.346302 8 1 0 0.608825 -1.348757 3.137433 9 14 0 1.271297 1.669186 3.246334 10 6 0 -0.365699 1.428264 4.163669 11 1 0 -0.567048 2.259176 4.849953 12 1 0 -1.192075 1.380936 3.445275 13 1 0 -0.384681 0.501049 4.747686 14 6 0 1.265516 3.348983 2.367821 15 1 0 1.183991 4.164184 3.096379 16 1 0 2.186529 3.512741 1.795310 17 1 0 0.421917 3.436251 1.673430 18 6 0 2.720948 1.624634 4.467634 19 6 0 4.040206 1.829089 4.017983 20 6 0 5.124798 1.799445 4.894874 21 6 0 4.915344 1.563705 6.255408 22 6 0 3.618722 1.359100 6.727842 23 6 0 2.538781 1.389075 5.842297 24 1 0 1.537542 1.227258 6.234835 25 1 0 3.446884 1.175908 7.785756 26 1 0 5.757824 1.540401 6.942001 27 1 0 6.132088 1.960830 4.518657 28 1 0 4.230284 2.017348 2.962324 29 6 0 -1.505620 -0.202483 -0.549887 30 1 0 -1.500910 -1.048403 -1.251269 31 1 0 -2.533730 -0.118416 -0.170880 32 1 0 -1.281829 0.706938 -1.118782 33 1 0 -0.676554 -1.301987 1.175559 34 1 0 0.634593 1.283080 0.204338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339297 0.000000 3 C 2.552022 1.506820 0.000000 4 H 3.292066 2.115779 1.102819 0.000000 5 C 2.993975 2.561172 1.538127 2.150577 0.000000 6 H 2.978245 2.801189 2.186794 2.527752 1.097417 7 H 4.075041 3.499054 2.183439 2.464771 1.094949 8 H 2.960030 2.891571 2.197345 3.081071 1.096393 9 Si 3.836437 2.824472 1.927141 2.450456 2.877359 10 C 4.042237 3.585387 3.128698 4.028404 3.545552 11 H 5.046917 4.546634 4.089123 4.882738 4.573027 12 H 3.455731 3.259404 3.287392 4.276126 3.802701 13 H 4.280706 4.008993 3.389185 4.338709 3.304929 14 C 4.535758 3.403639 3.123390 3.264139 4.488618 15 H 5.498846 4.437404 4.078800 4.245081 5.322706 16 H 4.923225 3.660967 3.321583 3.088396 4.751978 17 H 4.112811 3.145804 3.366839 3.643837 4.789780 18 C 5.465311 4.422442 3.105565 3.182370 3.518335 19 C 6.142872 4.962325 3.620186 3.239331 4.113608 20 C 7.449508 6.302958 4.905537 4.479481 5.154546 21 C 8.112528 7.079439 5.638266 5.429624 5.643679 22 C 7.630597 6.728391 5.334042 5.404904 5.234424 23 C 6.358475 5.488875 4.178816 4.426358 4.211028 24 H 6.248434 5.554035 4.391440 4.879675 4.318279 25 H 8.388738 7.582306 6.214314 6.380444 5.972050 26 H 9.158303 8.130986 6.674830 6.416565 6.602129 27 H 8.093834 6.900348 5.549824 4.940441 5.847210 28 H 5.849234 4.580522 3.387668 2.737908 4.147503 29 C 1.503403 2.518767 3.948254 4.563115 4.489973 30 H 2.161732 3.241686 4.589530 5.099050 4.920970 31 H 2.163136 3.245260 4.586092 5.348831 5.039641 32 H 2.161331 2.668906 4.175523 4.624058 5.026957 33 H 1.089696 2.102455 2.801998 3.654066 2.652044 34 H 2.083031 1.092455 2.205031 2.433902 3.524971 6 7 8 9 10 6 H 0.000000 7 H 1.774358 0.000000 8 H 1.766472 1.766357 0.000000 9 Si 3.863224 3.058970 3.091716 0.000000 10 C 4.550239 3.863365 3.116842 1.891905 0.000000 11 H 5.607569 4.763970 4.163242 2.509820 1.096331 12 H 4.658176 4.382029 3.284697 2.488145 1.096005 13 H 4.297659 3.511471 2.646083 2.522076 1.095976 14 C 5.304313 4.768944 4.805445 1.895663 3.094365 15 H 6.222504 5.486004 5.543015 2.501025 3.320527 16 H 5.449059 4.954252 5.284373 2.518296 4.058082 17 H 5.503456 5.285299 5.007449 2.513562 3.294487 18 C 4.509499 3.051213 3.882209 1.896061 3.107788 19 C 4.912019 3.521471 4.759038 2.878866 4.426498 20 C 5.891315 4.358931 5.778735 4.193343 5.551395 21 C 6.458536 4.753450 6.062203 4.727022 5.681825 22 C 6.167528 4.418765 5.411377 4.210399 4.738711 23 C 5.236989 3.593368 4.305432 2.902414 3.354897 24 H 5.382999 3.853979 4.134279 3.032709 2.820010 25 H 6.902717 5.147295 6.002951 5.057950 5.264882 26 H 7.360801 5.653018 7.023828 5.814075 6.725269 27 H 6.458647 5.055781 6.585406 5.033007 6.529233 28 H 4.803210 3.734377 4.947352 2.992906 4.786785 29 C 4.361941 5.573412 4.402404 5.062184 5.116285 30 H 4.549482 6.002479 4.878719 5.941283 6.061694 31 H 5.027606 6.117403 4.725922 5.417666 5.087327 32 H 4.965424 6.063304 5.090759 5.147680 5.409612 33 H 2.547069 3.730735 2.345920 4.112189 4.059520 34 H 3.756621 4.352808 3.940847 3.131806 4.086315 11 12 13 14 15 11 H 0.000000 12 H 1.770617 0.000000 13 H 1.770516 1.767020 0.000000 14 C 3.272147 3.327742 4.061728 0.000000 15 H 3.125734 3.676124 4.313479 1.096356 0.000000 16 H 4.299355 4.322261 4.939426 1.096745 1.766986 17 H 3.529003 3.157329 4.326322 1.096109 1.770714 18 C 3.370420 4.051711 3.314484 3.082349 3.269846 19 C 4.701483 5.282575 4.677156 3.568195 3.802629 20 C 5.710558 6.494565 5.662319 4.866326 4.935234 21 C 5.702246 6.725387 5.611839 5.623326 5.537595 22 C 4.675177 5.824045 4.548022 5.339194 5.194606 23 C 3.374611 4.434532 3.245519 4.187413 4.132403 24 H 2.722508 3.905902 2.536520 4.419221 4.312822 25 H 5.089603 6.356237 4.936212 6.231745 6.003393 26 H 6.700545 7.781621 6.604971 6.661451 6.526331 27 H 6.713955 7.425079 6.682193 5.498781 5.600117 28 H 5.161010 5.480898 5.175383 3.304019 3.729180 29 C 6.008241 4.308927 5.460380 5.367041 6.292619 30 H 7.002648 5.296658 6.295572 6.331502 7.299438 31 H 5.893178 4.138197 5.403188 5.736038 6.545005 32 H 6.208555 4.614428 5.938242 5.062190 5.983344 33 H 5.118109 3.551823 4.012009 5.179251 6.085244 34 H 4.896779 3.721554 4.721494 3.057234 4.119041 16 17 18 19 20 16 H 0.000000 17 H 1.770469 0.000000 18 C 3.315398 4.046614 0.000000 19 C 3.348294 4.601295 1.408698 0.000000 20 C 4.601750 5.930762 2.447772 1.395047 0.000000 21 C 5.580112 6.685196 2.831117 2.417099 1.396602 22 C 5.569490 6.330972 2.446435 2.782422 2.412869 23 C 4.583900 5.104068 1.406546 2.403334 2.784510 24 H 5.035275 5.189479 2.163644 3.397052 3.871859 25 H 6.552459 7.184714 3.426116 3.869728 3.400205 26 H 6.567549 7.734598 3.918189 3.403445 2.158369 27 H 5.039096 6.548149 3.428047 2.154995 1.087299 28 H 2.788379 4.263590 2.167551 1.089030 2.140651 29 C 5.738885 4.679629 6.810122 7.466520 8.809971 30 H 6.609302 5.688870 7.594410 8.170002 9.475511 31 H 6.271527 4.977247 7.222581 8.034674 9.380464 32 H 5.328599 4.260088 6.933429 7.481285 8.854518 33 H 5.635861 4.889316 5.562903 6.334890 7.556975 34 H 3.148188 2.615265 4.758701 5.142005 6.513809 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418514 1.396911 0.000000 24 H 3.394579 2.142837 1.087543 0.000000 25 H 2.156091 1.087323 2.155719 2.460402 0.000000 26 H 1.087072 2.157427 3.405068 4.290562 2.487011 27 H 2.157424 3.399938 3.871793 4.959158 4.301205 28 H 3.394039 3.871230 3.398552 4.310966 4.958552 29 C 9.521568 9.036746 7.729830 7.572150 9.793376 30 H 10.214775 9.781253 8.519336 8.393603 10.540211 31 H 9.980753 9.360988 8.010069 7.708390 10.037484 32 H 9.670454 9.274170 7.969881 7.892735 10.093139 33 H 8.079999 7.507238 6.273646 6.074172 8.175415 34 H 7.417482 7.174044 5.951786 6.097977 8.086926 26 27 28 29 30 26 H 0.000000 27 H 2.487856 0.000000 28 H 4.289369 2.458094 0.000000 29 C 10.579398 9.418315 7.082646 0.000000 30 H 11.248146 10.030463 7.745952 1.098880 0.000000 31 H 11.049644 10.070325 7.754376 1.098965 1.760350 32 H 10.734412 9.397826 6.982549 1.095797 1.773913 33 H 9.095727 8.257112 6.187695 2.207583 2.575531 34 H 8.468165 7.021051 4.590711 2.712244 3.480657 31 32 33 34 31 H 0.000000 32 H 1.773974 0.000000 33 H 2.581248 3.109041 0.000000 34 H 3.484717 2.399012 3.056950 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2846452 0.2951671 0.2898676 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.1168251498 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000268 0.000317 -0.000027 Rot= 1.000000 0.000002 0.000011 0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943403544 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026275 -0.000008645 -0.000013025 2 6 -0.000030844 0.000015097 0.000004854 3 6 -0.000002021 0.000026516 0.000016714 4 1 0.000001081 -0.000023976 -0.000007505 5 6 -0.000007799 0.000001808 -0.000009410 6 1 -0.000001886 0.000001598 -0.000002911 7 1 0.000005146 0.000000134 0.000003157 8 1 0.000002261 -0.000005604 0.000003706 9 14 0.000022629 -0.000006384 0.000010245 10 6 0.000022108 0.000002001 -0.000009517 11 1 -0.000008772 -0.000000610 0.000003235 12 1 -0.000006749 -0.000000791 0.000007762 13 1 -0.000002554 -0.000002442 0.000000127 14 6 -0.000012970 -0.000001013 -0.000012219 15 1 0.000000688 0.000000681 0.000001829 16 1 0.000000780 0.000000309 0.000003205 17 1 0.000000098 -0.000000634 0.000006094 18 6 -0.000005643 0.000002821 -0.000008753 19 6 0.000000463 -0.000000364 -0.000003430 20 6 0.000000464 0.000000112 -0.000001204 21 6 0.000002607 0.000004777 -0.000003655 22 6 0.000000487 -0.000003070 -0.000003646 23 6 0.000002447 0.000001915 0.000004936 24 1 0.000001673 -0.000000696 0.000000209 25 1 0.000003582 0.000000635 -0.000001567 26 1 0.000002606 0.000001815 -0.000003052 27 1 0.000000267 0.000002328 -0.000004328 28 1 -0.000000189 0.000001759 -0.000001606 29 6 0.000006906 -0.000005263 0.000008401 30 1 -0.000005756 -0.000000736 -0.000001896 31 1 -0.000003484 -0.000001103 0.000001922 32 1 -0.000004284 0.000001262 -0.000000479 33 1 -0.000001976 -0.000001929 0.000009041 34 1 -0.000007643 -0.000002308 0.000002768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030844 RMS 0.000007989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021622 RMS 0.000004271 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 28 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.64D-07 DEPred=-2.46D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.25D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00094 0.00117 0.00181 0.00252 0.00258 Eigenvalues --- 0.00347 0.01247 0.01272 0.01959 0.02013 Eigenvalues --- 0.02089 0.02136 0.02146 0.02393 0.02454 Eigenvalues --- 0.02536 0.02639 0.02724 0.02808 0.03029 Eigenvalues --- 0.03199 0.03496 0.03599 0.04001 0.04432 Eigenvalues --- 0.05163 0.05243 0.05367 0.05405 0.05517 Eigenvalues --- 0.07117 0.07137 0.08189 0.08907 0.11951 Eigenvalues --- 0.12090 0.12477 0.12942 0.13410 0.14018 Eigenvalues --- 0.14300 0.14482 0.14986 0.15241 0.15695 Eigenvalues --- 0.15852 0.15928 0.16002 0.16008 0.16068 Eigenvalues --- 0.16129 0.16224 0.16602 0.16727 0.17021 Eigenvalues --- 0.17411 0.18175 0.18890 0.19599 0.19737 Eigenvalues --- 0.19934 0.20637 0.21976 0.22018 0.23476 Eigenvalues --- 0.27827 0.32202 0.32960 0.33654 0.33817 Eigenvalues --- 0.33849 0.33947 0.33967 0.34004 0.34070 Eigenvalues --- 0.34085 0.34150 0.34241 0.34442 0.34501 Eigenvalues --- 0.34571 0.34944 0.35124 0.35128 0.35137 Eigenvalues --- 0.35152 0.35379 0.36323 0.41026 0.41360 Eigenvalues --- 0.43088 0.45587 0.45841 0.46368 0.59625 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.02301909D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07805 -0.07805 Iteration 1 RMS(Cart)= 0.00018243 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53090 -0.00001 0.00000 -0.00002 -0.00002 2.53088 R2 2.84102 0.00000 -0.00001 0.00000 -0.00001 2.84101 R3 2.05923 0.00001 0.00000 0.00001 0.00001 2.05924 R4 2.84748 0.00001 0.00002 0.00002 0.00004 2.84752 R5 2.06444 0.00000 0.00000 -0.00001 -0.00001 2.06443 R6 2.08403 0.00000 0.00000 0.00000 0.00000 2.08402 R7 2.90664 0.00000 0.00001 0.00000 0.00001 2.90665 R8 3.64177 -0.00001 0.00000 -0.00005 -0.00005 3.64172 R9 2.07382 0.00000 -0.00001 0.00000 0.00000 2.07381 R10 2.06915 0.00001 0.00000 0.00002 0.00002 2.06917 R11 2.07188 0.00000 -0.00001 0.00001 0.00000 2.07188 R12 3.57518 0.00000 0.00000 -0.00002 -0.00002 3.57517 R13 3.58228 0.00000 0.00000 0.00000 0.00000 3.58229 R14 3.58304 -0.00001 0.00000 -0.00006 -0.00006 3.58298 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R16 2.07115 0.00000 0.00000 0.00000 0.00000 2.07116 R17 2.07109 0.00000 0.00000 0.00000 0.00000 2.07110 R18 2.07181 0.00000 0.00000 0.00000 0.00001 2.07182 R19 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 R20 2.07135 0.00000 0.00000 -0.00002 -0.00002 2.07133 R21 2.66205 0.00000 0.00000 0.00000 0.00000 2.66205 R22 2.65799 0.00000 0.00000 0.00001 0.00001 2.65800 R23 2.63626 0.00000 0.00000 0.00000 0.00000 2.63626 R24 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R25 2.63919 0.00000 0.00000 0.00000 -0.00001 2.63919 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63634 0.00000 0.00000 0.00000 0.00001 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63978 0.00000 0.00000 -0.00001 -0.00001 2.63977 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05516 0.00000 0.00000 0.00000 0.00000 2.05516 R32 2.07658 0.00000 0.00000 0.00000 0.00001 2.07659 R33 2.07674 0.00000 0.00000 0.00000 0.00000 2.07675 R34 2.07076 0.00000 0.00000 0.00001 0.00001 2.07077 A1 2.17575 0.00000 0.00000 -0.00002 -0.00002 2.17573 A2 2.08640 0.00000 0.00000 -0.00001 -0.00001 2.08638 A3 2.02100 0.00000 0.00000 0.00004 0.00003 2.02103 A4 2.22265 -0.00001 -0.00002 -0.00006 -0.00007 2.22258 A5 2.05101 0.00000 0.00001 0.00000 0.00001 2.05102 A6 2.00942 0.00001 0.00001 0.00006 0.00007 2.00948 A7 1.87320 0.00000 -0.00001 -0.00004 -0.00005 1.87316 A8 1.99864 -0.00001 -0.00001 -0.00004 -0.00005 1.99859 A9 1.92113 0.00001 0.00005 0.00003 0.00007 1.92120 A10 1.88328 -0.00001 -0.00003 -0.00002 -0.00005 1.88323 A11 1.82639 0.00000 -0.00003 0.00001 -0.00002 1.82637 A12 1.95089 0.00001 0.00002 0.00006 0.00008 1.95097 A13 1.93798 -0.00001 0.00001 -0.00005 -0.00004 1.93794 A14 1.93590 0.00000 -0.00002 0.00000 -0.00002 1.93588 A15 1.95379 0.00001 -0.00001 0.00008 0.00007 1.95386 A16 1.88604 0.00000 0.00000 0.00001 0.00001 1.88604 A17 1.87205 0.00000 0.00001 -0.00001 0.00000 1.87205 A18 1.87493 0.00000 0.00001 -0.00002 -0.00001 1.87492 A19 1.92009 0.00000 0.00003 -0.00008 -0.00005 1.92004 A20 1.91247 0.00000 -0.00002 -0.00002 -0.00004 1.91244 A21 1.89610 0.00000 -0.00001 0.00009 0.00007 1.89618 A22 1.91231 0.00000 -0.00001 -0.00002 -0.00003 1.91227 A23 1.92435 0.00000 0.00001 0.00001 0.00002 1.92437 A24 1.89828 0.00000 0.00001 0.00002 0.00002 1.89831 A25 1.94542 0.00001 0.00002 0.00008 0.00010 1.94552 A26 1.91780 0.00001 0.00001 0.00002 0.00003 1.91783 A27 1.96178 0.00000 -0.00001 0.00001 0.00000 1.96178 A28 1.88028 -0.00001 -0.00001 -0.00007 -0.00008 1.88020 A29 1.88016 0.00000 0.00000 -0.00001 -0.00002 1.88014 A30 1.87516 -0.00001 -0.00001 -0.00005 -0.00006 1.87511 A31 1.92959 0.00000 0.00000 -0.00002 -0.00002 1.92958 A32 1.95160 0.00000 -0.00001 0.00000 -0.00001 1.95159 A33 1.94602 0.00000 0.00000 0.00001 0.00000 1.94603 A34 1.87372 0.00000 0.00000 -0.00002 -0.00002 1.87370 A35 1.88027 0.00000 -0.00001 0.00001 0.00000 1.88027 A36 1.87940 0.00000 0.00001 0.00003 0.00005 1.87945 A37 2.10250 0.00000 0.00000 0.00001 0.00001 2.10251 A38 2.13464 0.00000 0.00000 -0.00001 -0.00001 2.13463 A39 2.04604 0.00000 0.00000 0.00001 0.00000 2.04605 A40 2.12278 0.00000 0.00000 -0.00001 0.00000 2.12277 A41 2.09204 0.00000 0.00000 0.00000 0.00001 2.09205 A42 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A43 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A44 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09393 A45 2.09563 0.00000 0.00000 0.00000 0.00001 2.09564 A46 2.08752 0.00000 0.00000 0.00000 0.00000 2.08753 A47 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A48 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09234 0.00000 0.00000 0.00000 0.00000 2.09234 A52 2.12120 0.00000 0.00000 0.00000 0.00000 2.12119 A53 2.09083 0.00000 0.00000 0.00000 0.00000 2.09084 A54 2.07115 0.00000 0.00000 0.00000 0.00000 2.07116 A55 1.94421 0.00001 0.00000 0.00005 0.00004 1.94425 A56 1.94609 0.00000 0.00000 0.00001 0.00001 1.94610 A57 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 A58 1.85774 0.00000 0.00000 -0.00002 -0.00002 1.85772 A59 1.88245 0.00000 0.00000 -0.00001 -0.00002 1.88243 A60 1.88244 0.00000 0.00000 -0.00002 -0.00002 1.88242 D1 3.12700 0.00001 0.00004 0.00004 0.00008 3.12708 D2 0.00155 0.00000 -0.00001 0.00006 0.00005 0.00160 D3 -0.02482 0.00001 0.00002 0.00012 0.00014 -0.02468 D4 3.13292 0.00000 -0.00003 0.00014 0.00011 3.13303 D5 2.10142 0.00000 -0.00001 0.00004 0.00003 2.10145 D6 -2.10910 0.00000 -0.00001 0.00005 0.00004 -2.10906 D7 -0.00319 0.00000 0.00000 0.00003 0.00002 -0.00317 D8 -1.03029 0.00000 0.00001 -0.00004 -0.00003 -1.03032 D9 1.04237 0.00000 0.00001 -0.00003 -0.00002 1.04235 D10 -3.13491 0.00000 0.00001 -0.00005 -0.00004 -3.13494 D11 2.35619 -0.00002 0.00000 0.00000 0.00000 2.35619 D12 0.26618 -0.00001 0.00004 0.00008 0.00012 0.26630 D13 -1.94908 -0.00001 -0.00001 0.00000 -0.00001 -1.94909 D14 -0.80122 -0.00001 0.00005 -0.00002 0.00003 -0.80119 D15 -2.89123 0.00000 0.00009 0.00006 0.00015 -2.89108 D16 1.17670 0.00000 0.00003 -0.00002 0.00001 1.17671 D17 0.95520 -0.00001 -0.00013 -0.00016 -0.00029 0.95492 D18 3.05266 -0.00001 -0.00013 -0.00018 -0.00032 3.05234 D19 -1.13654 -0.00001 -0.00014 -0.00016 -0.00030 -1.13684 D20 -1.12918 0.00000 -0.00010 -0.00007 -0.00017 -1.12935 D21 0.96827 0.00000 -0.00010 -0.00009 -0.00020 0.96808 D22 3.06226 0.00000 -0.00011 -0.00007 -0.00018 3.06208 D23 -3.12812 0.00000 -0.00006 -0.00010 -0.00016 -3.12828 D24 -1.03067 0.00000 -0.00006 -0.00012 -0.00019 -1.03085 D25 1.06332 0.00000 -0.00007 -0.00010 -0.00017 1.06315 D26 1.19062 0.00000 -0.00012 0.00008 -0.00004 1.19058 D27 -0.91284 0.00000 -0.00012 0.00017 0.00006 -0.91278 D28 -2.98457 0.00000 -0.00011 0.00011 0.00000 -2.98456 D29 -3.08478 0.00000 -0.00013 0.00005 -0.00007 -3.08485 D30 1.09494 0.00000 -0.00012 0.00014 0.00002 1.09497 D31 -0.97678 0.00000 -0.00011 0.00008 -0.00003 -0.97681 D32 -1.05106 0.00000 -0.00017 0.00007 -0.00010 -1.05116 D33 3.12866 0.00000 -0.00016 0.00016 0.00000 3.12866 D34 1.05694 0.00000 -0.00015 0.00009 -0.00006 1.05688 D35 -3.06122 0.00000 -0.00023 0.00005 -0.00018 -3.06139 D36 -0.97811 0.00000 -0.00022 0.00004 -0.00019 -0.97829 D37 1.10910 0.00000 -0.00023 0.00000 -0.00023 1.10887 D38 -0.95765 0.00000 -0.00024 -0.00004 -0.00028 -0.95793 D39 1.12546 0.00000 -0.00023 -0.00005 -0.00029 1.12517 D40 -3.07052 0.00000 -0.00024 -0.00009 -0.00033 -3.07085 D41 1.13105 0.00000 -0.00023 -0.00002 -0.00025 1.13080 D42 -3.06903 0.00000 -0.00023 -0.00003 -0.00026 -3.06929 D43 -0.98182 0.00000 -0.00024 -0.00007 -0.00031 -0.98213 D44 -3.08684 0.00000 -0.00012 0.00013 0.00001 -3.08683 D45 -1.00014 0.00000 -0.00012 0.00008 -0.00003 -1.00017 D46 1.10506 0.00000 -0.00011 0.00013 0.00002 1.10508 D47 1.08816 0.00000 -0.00014 0.00025 0.00011 1.08827 D48 -3.10833 0.00000 -0.00014 0.00021 0.00007 -3.10826 D49 -1.00313 0.00000 -0.00013 0.00025 0.00012 -1.00301 D50 -1.01646 0.00000 -0.00014 0.00023 0.00009 -1.01637 D51 1.07024 0.00000 -0.00014 0.00019 0.00005 1.07029 D52 -3.10775 0.00000 -0.00013 0.00023 0.00010 -3.10765 D53 1.07455 0.00000 0.00003 0.00017 0.00020 1.07475 D54 -2.06594 0.00000 0.00006 0.00014 0.00020 -2.06574 D55 -3.10327 0.00000 0.00006 0.00014 0.00020 -3.10307 D56 0.03942 0.00000 0.00009 0.00011 0.00020 0.03962 D57 -1.00610 0.00000 0.00006 0.00014 0.00019 -1.00591 D58 2.13660 0.00000 0.00009 0.00010 0.00019 2.13678 D59 -3.13986 0.00000 0.00002 -0.00005 -0.00003 -3.13989 D60 0.00343 0.00000 0.00003 -0.00002 0.00001 0.00343 D61 0.00069 0.00000 -0.00001 -0.00002 -0.00003 0.00066 D62 -3.13921 0.00000 0.00000 0.00001 0.00001 -3.13920 D63 3.14108 0.00000 -0.00002 0.00002 0.00000 3.14108 D64 -0.00258 0.00000 -0.00003 0.00005 0.00002 -0.00256 D65 0.00056 0.00000 0.00001 -0.00001 0.00000 0.00056 D66 3.14008 0.00000 -0.00001 0.00002 0.00001 3.14009 D67 -0.00098 0.00000 0.00001 0.00001 0.00001 -0.00097 D68 -3.14153 0.00000 0.00001 0.00003 0.00003 -3.14150 D69 3.13894 0.00000 0.00000 -0.00002 -0.00002 3.13892 D70 -0.00161 0.00000 0.00000 -0.00001 0.00000 -0.00161 D71 0.00002 0.00000 -0.00001 0.00004 0.00003 0.00005 D72 -3.14098 0.00000 0.00000 0.00001 0.00000 -3.14098 D73 3.14056 0.00000 -0.00001 0.00002 0.00001 3.14058 D74 -0.00043 0.00000 0.00000 -0.00001 -0.00002 -0.00045 D75 0.00120 0.00000 0.00001 -0.00007 -0.00006 0.00114 D76 -3.14053 0.00000 0.00001 -0.00003 -0.00002 -3.14055 D77 -3.14098 0.00000 0.00000 -0.00004 -0.00003 -3.14102 D78 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D79 -0.00151 0.00000 -0.00001 0.00006 0.00005 -0.00146 D80 -3.14106 0.00000 0.00000 0.00003 0.00003 -3.14102 D81 3.14023 0.00000 -0.00001 0.00001 0.00000 3.14023 D82 0.00068 0.00000 0.00000 -0.00002 -0.00001 0.00067 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-9.109723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5068 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1028 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5381 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9271 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8919 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8957 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8961 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.096 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0961 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.395 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6611 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.5417 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7947 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.3487 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.5145 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.1311 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3267 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.5137 -DE/DX = 0.0 ! ! A9 A(2,3,9) 110.0725 -DE/DX = 0.0 ! ! A10 A(4,3,5) 107.9038 -DE/DX = 0.0 ! ! A11 A(4,3,9) 104.6447 -DE/DX = 0.0 ! ! A12 A(5,3,9) 111.7779 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0379 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.919 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.9441 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0619 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2605 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.4259 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0132 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.5767 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6386 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5671 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2571 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.7635 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.4643 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.8817 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4017 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7319 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.725 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4389 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5575 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8183 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.499 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3563 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7313 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6817 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4645 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3058 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2297 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6261 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8653 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5086 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9557 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9737 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0706 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6063 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1772 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2165 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0466 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.071 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8824 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5356 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7959 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6683 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3949 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5029 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5522 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4406 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8564 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8557 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.164 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) 0.089 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) -1.4219 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 179.5031 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 120.4027 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.8425 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.183 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.0312 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.7236 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.6169 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 134.9998 -DE/DX = 0.0 ! ! D12 D(1,2,3,5) 15.2508 -DE/DX = 0.0 ! ! D13 D(1,2,3,9) -111.6739 -DE/DX = 0.0 ! ! D14 D(34,2,3,4) -45.9063 -DE/DX = 0.0 ! ! D15 D(34,2,3,5) -165.6554 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 67.42 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 54.7291 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 174.9044 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -65.1189 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -64.6972 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 55.4781 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 175.4548 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -179.228 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -59.0528 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 60.924 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 68.2177 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -52.3019 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -171.003 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -176.7448 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 62.7357 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -55.9655 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -60.2212 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 179.2592 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 60.558 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -175.3947 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.0414 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 63.5468 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -54.8693 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.484 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -175.9278 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.8044 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -175.8423 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.2541 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.8628 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.3035 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.315 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.3467 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.094 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -57.4754 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.239 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.3203 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.0611 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.567 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.3699 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.8043 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.2588 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.6451 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.4179 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.9006 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.1963 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0395 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8636 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9708 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.1478 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0319 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9134 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0562 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9964 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8481 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0921 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0009 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.965 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9411 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0248 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.069 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9393 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.965 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0266 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0865 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9693 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9218 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01074603 RMS(Int)= 0.00513388 Iteration 2 RMS(Cart)= 0.00011100 RMS(Int)= 0.00513368 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00513368 Iteration 1 RMS(Cart)= 0.00659325 RMS(Int)= 0.00312688 Iteration 2 RMS(Cart)= 0.00403388 RMS(Int)= 0.00347932 Iteration 3 RMS(Cart)= 0.00246391 RMS(Int)= 0.00397561 Iteration 4 RMS(Cart)= 0.00150347 RMS(Int)= 0.00434811 Iteration 5 RMS(Cart)= 0.00091686 RMS(Int)= 0.00459448 Iteration 6 RMS(Cart)= 0.00055893 RMS(Int)= 0.00475059 Iteration 7 RMS(Cart)= 0.00034065 RMS(Int)= 0.00484770 Iteration 8 RMS(Cart)= 0.00020759 RMS(Int)= 0.00490756 Iteration 9 RMS(Cart)= 0.00012649 RMS(Int)= 0.00494428 Iteration 10 RMS(Cart)= 0.00007707 RMS(Int)= 0.00496674 Iteration 11 RMS(Cart)= 0.00004696 RMS(Int)= 0.00498046 Iteration 12 RMS(Cart)= 0.00002861 RMS(Int)= 0.00498883 Iteration 13 RMS(Cart)= 0.00001743 RMS(Int)= 0.00499393 Iteration 14 RMS(Cart)= 0.00001062 RMS(Int)= 0.00499704 Iteration 15 RMS(Cart)= 0.00000647 RMS(Int)= 0.00499894 Iteration 16 RMS(Cart)= 0.00000394 RMS(Int)= 0.00500009 Iteration 17 RMS(Cart)= 0.00000240 RMS(Int)= 0.00500080 Iteration 18 RMS(Cart)= 0.00000146 RMS(Int)= 0.00500123 Iteration 19 RMS(Cart)= 0.00000089 RMS(Int)= 0.00500149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528178 -0.391845 0.581428 2 6 0 0.529451 0.390671 0.832423 3 6 0 1.532542 0.241071 1.946882 4 1 0 2.525809 0.471368 1.526460 5 6 0 1.563617 -1.145303 2.612356 6 1 0 1.728705 -1.935491 1.868929 7 1 0 2.366223 -1.204649 3.354820 8 1 0 0.622842 -1.374083 3.126841 9 14 0 1.275306 1.650597 3.235627 10 6 0 -0.364127 1.403344 4.146891 11 1 0 -0.573638 2.235747 4.828924 12 1 0 -1.187112 1.348005 3.425174 13 1 0 -0.379963 0.478387 4.734578 14 6 0 1.262759 3.326535 2.349834 15 1 0 1.173051 4.144330 3.074523 16 1 0 2.185177 3.493604 1.780549 17 1 0 0.421586 3.405532 1.651528 18 6 0 2.719879 1.620402 4.463328 19 6 0 4.039745 1.831448 4.018531 20 6 0 5.120681 1.812425 4.900228 21 6 0 4.906825 1.581003 6.260816 22 6 0 3.609497 1.369994 6.728486 23 6 0 2.533244 1.389375 5.838169 24 1 0 1.531362 1.222755 6.227044 25 1 0 3.434241 1.190087 7.786404 26 1 0 5.746441 1.565977 6.951144 27 1 0 6.128540 1.978737 4.527694 28 1 0 4.233206 2.016555 2.962930 29 6 0 -1.519727 -0.160372 -0.524702 30 1 0 -1.553003 -1.012319 -1.218072 31 1 0 -2.539243 -0.038271 -0.132836 32 1 0 -1.273289 0.735858 -1.105127 33 1 0 -0.704559 -1.271533 1.199934 34 1 0 0.665985 1.270690 0.199673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339369 0.000000 3 C 2.551787 1.506848 0.000000 4 H 3.311353 2.115099 1.102891 0.000000 5 C 3.011308 2.568439 1.538134 2.172236 0.000000 6 H 3.022255 2.814886 2.186774 2.558442 1.097422 7 H 4.090222 3.504464 2.183443 2.485438 1.094966 8 H 2.961210 2.896107 2.197403 3.096480 1.096400 9 Si 3.803800 2.814090 1.927122 2.423962 2.879001 10 C 3.995265 3.579063 3.128622 4.010857 3.544940 11 H 4.994750 4.537966 4.089119 4.860645 4.573023 12 H 3.398259 3.253527 3.287427 4.261384 3.800497 13 H 4.245930 4.007686 3.388989 4.328462 3.304195 14 C 4.490108 3.385200 3.123338 3.228811 4.489629 15 H 5.448540 4.419411 4.078754 4.209169 5.324130 16 H 4.888446 3.642604 3.321531 3.051967 4.753703 17 H 4.057985 3.126013 3.366790 3.612855 4.789314 18 C 5.446848 4.415165 3.105611 3.159610 3.523089 19 C 6.133729 4.954724 3.620372 3.217490 4.119415 20 C 7.444490 6.296651 4.905725 4.462522 5.160931 21 C 8.104742 7.074302 5.638371 5.414301 5.649871 22 C 7.616479 6.723788 5.334037 5.389154 5.239739 23 C 6.338641 5.483621 4.178771 4.408359 4.215523 24 H 6.222670 5.549607 4.391298 4.863024 4.321425 25 H 8.373467 7.578571 6.214267 6.366216 5.976960 26 H 9.152988 8.126320 6.674950 6.402956 6.608489 27 H 8.093489 6.893967 5.550070 4.925367 5.853774 28 H 5.843177 4.571692 3.387961 2.714085 4.152945 29 C 1.503420 2.518842 3.947940 4.579598 4.507575 30 H 2.161818 3.241840 4.594400 5.135221 4.939959 31 H 2.163231 3.245396 4.580687 5.354227 5.059156 32 H 2.161336 2.668918 4.175195 4.629076 5.040485 33 H 1.089730 2.102562 2.801879 3.685051 2.674976 34 H 2.082255 1.092450 2.205396 2.420377 3.530412 6 7 8 9 10 6 H 0.000000 7 H 1.774382 0.000000 8 H 1.766481 1.766369 0.000000 9 Si 3.864384 3.058878 3.096164 0.000000 10 C 4.551580 3.857955 3.119088 1.891898 0.000000 11 H 5.609063 4.759421 4.166476 2.509898 1.096339 12 H 4.658888 4.375750 3.282484 2.488171 1.096012 13 H 4.299446 3.503981 2.649921 2.522072 1.095979 14 C 5.304460 4.770666 4.807187 1.895667 3.094324 15 H 6.223056 5.487604 5.546020 2.501022 3.320526 16 H 5.448967 4.958295 5.286565 2.518291 4.058044 17 H 5.502941 5.285508 5.006174 2.513564 3.294380 18 C 4.511951 3.055286 3.892390 1.896036 3.107787 19 C 4.914420 3.529741 4.769252 2.878849 4.426493 20 C 5.894161 4.367843 5.790447 4.193327 5.551394 21 C 6.461799 4.760181 6.075100 4.727002 5.681829 22 C 6.170810 4.422232 5.424197 4.210374 4.738717 23 C 5.239932 3.594979 4.317133 2.902391 3.354904 24 H 5.385781 3.852137 4.144905 3.032687 2.820023 25 H 6.906128 5.149209 6.015851 5.057929 5.264896 26 H 7.364196 5.660016 7.037081 5.814059 6.725275 27 H 6.461328 5.066025 6.596704 5.032991 6.529228 28 H 4.805001 3.743709 4.955605 2.992902 4.786781 29 C 4.408268 5.589438 4.404255 5.023135 5.060079 30 H 4.599069 6.025668 4.872725 5.909813 6.002640 31 H 5.081524 6.130888 4.733779 5.361865 5.012529 32 H 4.999308 6.074763 5.094773 5.116075 5.371760 33 H 2.609439 3.752028 2.342111 4.074648 3.994424 34 H 3.767676 4.355808 3.945250 3.119714 4.081576 11 12 13 14 15 11 H 0.000000 12 H 1.770579 0.000000 13 H 1.770516 1.766992 0.000000 14 C 3.272317 3.327583 4.061710 0.000000 15 H 3.125944 3.675970 4.313556 1.096363 0.000000 16 H 4.299518 4.322120 4.939409 1.096746 1.766979 17 H 3.529123 3.157079 4.326182 1.096104 1.770717 18 C 3.370395 4.051733 3.314633 3.082360 3.269811 19 C 4.701435 5.282596 4.677319 3.568121 3.802434 20 C 5.710477 6.494591 5.662524 4.866271 4.935054 21 C 5.702146 6.725416 5.612067 5.623333 5.537524 22 C 4.675092 5.824072 4.548233 5.339272 5.194675 23 C 3.374557 4.434558 3.245703 4.187506 4.132510 24 H 2.722483 3.905927 2.536672 4.419366 4.313047 25 H 5.089517 6.356270 4.936428 6.231857 6.003528 26 H 6.700433 7.781654 6.605213 6.661458 6.526253 27 H 6.713865 7.425102 6.682400 5.498678 5.599854 28 H 5.160981 5.480920 5.175522 3.303860 3.728864 29 C 5.941194 4.241150 5.419141 5.306949 6.223820 30 H 6.933632 5.221565 6.247581 6.283639 7.242153 31 H 5.801191 4.050858 5.349873 5.651618 6.446893 32 H 6.160531 4.572284 5.913245 5.007983 5.922139 33 H 5.048537 3.470812 3.957435 5.131749 6.030844 34 H 4.888554 3.720727 4.720923 3.034111 4.096302 16 17 18 19 20 16 H 0.000000 17 H 1.770497 0.000000 18 C 3.315433 4.046611 0.000000 19 C 3.348246 4.601252 1.408698 0.000000 20 C 4.601732 5.930728 2.447775 1.395053 0.000000 21 C 5.580161 6.685193 2.831122 2.417104 1.396600 22 C 5.569604 6.331010 2.446440 2.782428 2.412871 23 C 4.584017 5.104112 1.406554 2.403342 2.784516 24 H 5.035430 5.189554 2.163653 3.397061 3.871868 25 H 6.552606 7.184775 3.426124 3.869734 3.400206 26 H 6.567602 7.734596 3.918197 3.403455 2.158372 27 H 5.039021 6.548084 3.428049 2.154996 1.087300 28 H 2.788210 4.263506 2.167554 1.089030 2.140655 29 C 5.691400 4.606555 6.784235 7.450909 8.798682 30 H 6.577922 5.625924 7.580702 8.172384 9.484241 31 H 6.201236 4.879574 7.178738 8.000799 9.350467 32 H 5.281408 4.195105 6.909087 7.461938 8.837767 33 H 5.603055 4.831882 5.544349 6.330988 7.558862 34 H 3.122252 2.593293 4.745474 5.126440 6.498692 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418519 1.396911 0.000000 24 H 3.394589 2.142842 1.087545 0.000000 25 H 2.156093 1.087324 2.155721 2.460411 0.000000 26 H 1.087076 2.157432 3.405075 4.290573 2.487010 27 H 2.157427 3.399945 3.871801 4.959168 4.301210 28 H 3.394042 3.871236 3.398562 4.310977 4.958558 29 C 9.506640 9.014416 7.701585 7.537125 9.769341 30 H 10.217068 9.771111 8.500358 8.362932 10.526338 31 H 9.947098 9.320298 7.963743 7.655592 9.995286 32 H 9.652212 9.252525 7.945196 7.865359 10.071072 33 H 8.076950 7.493573 6.251162 6.040915 8.159095 34 H 7.403950 7.162368 5.940823 6.089366 8.076399 26 27 28 29 30 26 H 0.000000 27 H 2.487867 0.000000 28 H 4.289377 2.458091 0.000000 29 C 10.567201 9.412677 7.070985 0.000000 30 H 11.254581 10.048202 7.754681 1.098946 0.000000 31 H 11.018572 10.045861 7.724774 1.099036 1.760448 32 H 10.717705 9.384055 6.964966 1.095835 1.774013 33 H 9.096334 8.266166 6.188797 2.207611 2.575617 34 H 8.454619 7.005184 4.573507 2.711087 3.485117 31 32 33 34 31 H 0.000000 32 H 1.774054 0.000000 33 H 2.581332 3.109080 0.000000 34 H 3.478135 2.397776 3.056438 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2906634 0.2958539 0.2909465 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.8061650385 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005493 -0.008165 -0.003413 Rot= 1.000000 0.000128 0.000192 -0.000336 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943188657 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282988 -0.000464289 -0.000405152 2 6 -0.001534017 0.000662117 0.001906303 3 6 -0.000603465 0.003530135 0.000055810 4 1 0.000584178 -0.003499488 -0.000253835 5 6 0.001157354 0.000518547 -0.001455188 6 1 -0.000058166 -0.000107668 0.000021791 7 1 0.000005784 -0.000019107 -0.000020723 8 1 0.000060820 0.000375487 -0.000134786 9 14 -0.001119666 -0.000168600 0.000904618 10 6 -0.000002353 0.000223442 0.000173883 11 1 -0.000075925 -0.000024447 0.000052670 12 1 0.000048146 0.000029324 -0.000002201 13 1 0.000020687 -0.000009562 0.000029918 14 6 0.000056527 -0.000024193 -0.000076164 15 1 0.000040402 -0.000046633 0.000025287 16 1 0.000020507 0.000059175 -0.000024546 17 1 0.000025337 -0.000001631 0.000064553 18 6 0.000039463 0.000008806 -0.000067589 19 6 0.000007123 -0.000010426 0.000036931 20 6 0.000017011 0.000001527 -0.000011857 21 6 0.000008712 0.000003487 -0.000012354 22 6 -0.000007264 -0.000003799 -0.000014402 23 6 -0.000008330 -0.000024917 0.000028615 24 1 0.000011105 0.000005726 -0.000016386 25 1 0.000002077 0.000002097 -0.000003371 26 1 0.000000650 0.000004427 -0.000007284 27 1 -0.000000632 0.000000958 -0.000001984 28 1 0.000025405 0.000020678 0.000000543 29 6 0.000038737 -0.000163773 -0.000060372 30 1 -0.000032245 0.000065343 -0.000024753 31 1 0.000034291 -0.000015015 0.000008609 32 1 -0.000016103 -0.000014809 0.000000424 33 1 0.000188075 -0.000246160 -0.000119526 34 1 0.000782785 -0.000666756 -0.000597480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530135 RMS 0.000626737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001901842 RMS 0.000342124 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 29 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00094 0.00117 0.00181 0.00252 0.00258 Eigenvalues --- 0.00347 0.01246 0.01275 0.01958 0.02013 Eigenvalues --- 0.02089 0.02136 0.02146 0.02393 0.02454 Eigenvalues --- 0.02536 0.02639 0.02723 0.02807 0.03029 Eigenvalues --- 0.03198 0.03458 0.03596 0.04001 0.04464 Eigenvalues --- 0.05161 0.05242 0.05370 0.05404 0.05517 Eigenvalues --- 0.07117 0.07137 0.08191 0.08908 0.11951 Eigenvalues --- 0.12089 0.12482 0.12947 0.13421 0.14014 Eigenvalues --- 0.14298 0.14482 0.14983 0.15239 0.15689 Eigenvalues --- 0.15850 0.15927 0.16002 0.16008 0.16067 Eigenvalues --- 0.16126 0.16220 0.16595 0.16725 0.17020 Eigenvalues --- 0.17413 0.18173 0.18887 0.19598 0.19738 Eigenvalues --- 0.19934 0.20625 0.21976 0.22018 0.23476 Eigenvalues --- 0.27827 0.32202 0.32961 0.33654 0.33816 Eigenvalues --- 0.33849 0.33947 0.33967 0.34004 0.34070 Eigenvalues --- 0.34085 0.34150 0.34241 0.34443 0.34501 Eigenvalues --- 0.34571 0.34944 0.35124 0.35128 0.35137 Eigenvalues --- 0.35152 0.35382 0.36319 0.41026 0.41360 Eigenvalues --- 0.43089 0.45587 0.45841 0.46368 0.59626 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.77111755D-04 EMin= 9.42480886D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01848255 RMS(Int)= 0.00028149 Iteration 2 RMS(Cart)= 0.00032341 RMS(Int)= 0.00003348 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003348 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000179 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53104 0.00020 0.00000 0.00008 0.00008 2.53112 R2 2.84105 0.00002 0.00000 -0.00012 -0.00012 2.84093 R3 2.05929 0.00010 0.00000 0.00025 0.00025 2.05954 R4 2.84753 -0.00044 0.00000 -0.00018 -0.00018 2.84735 R5 2.06443 -0.00009 0.00000 -0.00019 -0.00019 2.06424 R6 2.08416 -0.00011 0.00000 -0.00091 -0.00091 2.08326 R7 2.90665 -0.00136 0.00000 -0.00027 -0.00027 2.90638 R8 3.64173 0.00088 0.00000 0.00135 0.00135 3.64308 R9 2.07383 0.00005 0.00000 -0.00009 -0.00009 2.07374 R10 2.06919 -0.00001 0.00000 0.00015 0.00015 2.06934 R11 2.07190 -0.00019 0.00000 -0.00008 -0.00008 2.07181 R12 3.57517 0.00010 0.00000 -0.00026 -0.00026 3.57491 R13 3.58229 -0.00001 0.00000 -0.00017 -0.00017 3.58212 R14 3.58299 0.00003 0.00000 -0.00018 -0.00018 3.58281 R15 2.07178 0.00003 0.00000 0.00008 0.00008 2.07186 R16 2.07116 -0.00003 0.00000 -0.00011 -0.00011 2.07105 R17 2.07110 0.00002 0.00000 0.00003 0.00003 2.07113 R18 2.07183 -0.00002 0.00000 0.00000 0.00000 2.07182 R19 2.07255 0.00004 0.00000 0.00003 0.00003 2.07259 R20 2.07134 -0.00006 0.00000 -0.00015 -0.00015 2.07119 R21 2.66205 0.00003 0.00000 -0.00001 -0.00001 2.66204 R22 2.65800 0.00000 0.00000 0.00010 0.00010 2.65811 R23 2.63627 0.00000 0.00000 0.00000 0.00000 2.63627 R24 2.05797 0.00000 0.00000 -0.00001 -0.00001 2.05796 R25 2.63919 -0.00001 0.00000 -0.00004 -0.00004 2.63915 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R27 2.63635 0.00001 0.00000 0.00003 0.00003 2.63638 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63978 -0.00001 0.00000 -0.00009 -0.00009 2.63969 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05516 -0.00001 0.00000 -0.00003 -0.00003 2.05513 R32 2.07671 -0.00003 0.00000 -0.00004 -0.00004 2.07667 R33 2.07688 -0.00003 0.00000 -0.00010 -0.00010 2.07678 R34 2.07083 -0.00001 0.00000 0.00005 0.00005 2.07088 A1 2.17574 0.00011 0.00000 0.00014 0.00014 2.17588 A2 2.08642 -0.00009 0.00000 -0.00050 -0.00050 2.08592 A3 2.02098 -0.00002 0.00000 0.00032 0.00031 2.02129 A4 2.22214 -0.00020 0.00000 -0.00033 -0.00041 2.22173 A5 2.04967 0.00028 0.00000 0.00190 0.00182 2.05149 A6 2.00993 -0.00003 0.00000 -0.00039 -0.00047 2.00946 A7 1.87219 0.00037 0.00000 0.00238 0.00202 1.87422 A8 2.00746 -0.00063 0.00000 -0.00706 -0.00710 2.00036 A9 1.91041 0.00063 0.00000 0.00711 0.00707 1.91748 A10 1.91234 -0.00145 0.00000 -0.02366 -0.02369 1.88865 A11 1.79508 0.00127 0.00000 0.02517 0.02514 1.82022 A12 1.95262 0.00002 0.00000 -0.00060 -0.00053 1.95209 A13 1.93793 0.00023 0.00000 -0.00082 -0.00082 1.93711 A14 1.93588 0.00009 0.00000 0.00003 0.00003 1.93591 A15 1.95386 -0.00056 0.00000 0.00114 0.00114 1.95499 A16 1.88605 -0.00006 0.00000 0.00136 0.00136 1.88741 A17 1.87205 0.00014 0.00000 -0.00028 -0.00027 1.87177 A18 1.87492 0.00017 0.00000 -0.00144 -0.00144 1.87348 A19 1.92004 0.00030 0.00000 0.00118 0.00118 1.92122 A20 1.91244 -0.00007 0.00000 -0.00159 -0.00159 1.91084 A21 1.89618 -0.00015 0.00000 0.00018 0.00018 1.89636 A22 1.91227 -0.00006 0.00000 0.00004 0.00004 1.91232 A23 1.92437 -0.00007 0.00000 -0.00057 -0.00057 1.92380 A24 1.89831 0.00005 0.00000 0.00074 0.00074 1.89905 A25 1.94552 0.00014 0.00000 -0.00049 -0.00049 1.94503 A26 1.91783 -0.00007 0.00000 0.00051 0.00051 1.91834 A27 1.96178 -0.00003 0.00000 0.00066 0.00066 1.96244 A28 1.88020 -0.00003 0.00000 -0.00055 -0.00055 1.87964 A29 1.88014 -0.00005 0.00000 -0.00026 -0.00026 1.87988 A30 1.87511 0.00004 0.00000 0.00009 0.00009 1.87520 A31 1.92958 -0.00009 0.00000 0.00060 0.00060 1.93018 A32 1.95159 0.00009 0.00000 -0.00023 -0.00023 1.95136 A33 1.94603 -0.00001 0.00000 -0.00113 -0.00113 1.94489 A34 1.87370 -0.00002 0.00000 -0.00008 -0.00008 1.87362 A35 1.88027 0.00004 0.00000 0.00065 0.00065 1.88091 A36 1.87945 -0.00001 0.00000 0.00025 0.00025 1.87970 A37 2.10251 0.00009 0.00000 0.00022 0.00022 2.10272 A38 2.13463 -0.00007 0.00000 -0.00016 -0.00016 2.13447 A39 2.04605 -0.00002 0.00000 -0.00005 -0.00005 2.04599 A40 2.12277 0.00001 0.00000 0.00001 0.00001 2.12279 A41 2.09205 0.00002 0.00000 0.00008 0.00008 2.09212 A42 2.06836 -0.00003 0.00000 -0.00009 -0.00009 2.06827 A43 2.09362 -0.00001 0.00000 0.00003 0.00003 2.09365 A44 2.09393 0.00000 0.00000 -0.00008 -0.00008 2.09385 A45 2.09563 0.00000 0.00000 0.00005 0.00005 2.09568 A46 2.08752 0.00000 0.00000 -0.00002 -0.00002 2.08751 A47 2.09749 0.00000 0.00000 0.00004 0.00004 2.09753 A48 2.09817 0.00000 0.00000 -0.00003 -0.00003 2.09814 A49 2.09521 0.00001 0.00000 0.00000 0.00000 2.09521 A50 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09562 A51 2.09235 -0.00001 0.00000 0.00000 0.00000 2.09235 A52 2.12119 0.00001 0.00000 0.00003 0.00003 2.12122 A53 2.09083 -0.00002 0.00000 -0.00005 -0.00005 2.09078 A54 2.07116 0.00001 0.00000 0.00002 0.00002 2.07118 A55 1.94424 0.00010 0.00000 0.00072 0.00072 1.94496 A56 1.94613 -0.00005 0.00000 0.00000 0.00000 1.94613 A57 1.94690 0.00000 0.00000 -0.00002 -0.00002 1.94687 A58 1.85772 -0.00002 0.00000 -0.00020 -0.00020 1.85752 A59 1.88247 -0.00005 0.00000 -0.00031 -0.00031 1.88216 A60 1.88242 0.00001 0.00000 -0.00022 -0.00022 1.88220 D1 3.10468 0.00046 0.00000 0.01289 0.01289 3.11757 D2 0.02400 -0.00048 0.00000 -0.01192 -0.01193 0.01207 D3 -0.04708 0.00029 0.00000 0.00772 0.00772 -0.03935 D4 -3.12776 -0.00065 0.00000 -0.01709 -0.01710 3.13833 D5 2.10146 -0.00009 0.00000 -0.00461 -0.00461 2.09685 D6 -2.10905 -0.00008 0.00000 -0.00438 -0.00438 -2.11343 D7 -0.00317 -0.00010 0.00000 -0.00469 -0.00469 -0.00786 D8 -1.03032 0.00007 0.00000 0.00039 0.00039 -1.02992 D9 1.04237 0.00008 0.00000 0.00062 0.00062 1.04299 D10 -3.13494 0.00006 0.00000 0.00031 0.00031 -3.13463 D11 2.44346 -0.00190 0.00000 0.00000 0.00000 2.44346 D12 0.31151 0.00010 0.00000 0.03332 0.03334 0.34486 D13 -1.90404 0.00005 0.00000 0.03369 0.03372 -1.87032 D14 -0.75786 -0.00097 0.00000 0.02440 0.02438 -0.73348 D15 -2.88980 0.00103 0.00000 0.05772 0.05772 -2.83208 D16 1.17783 0.00098 0.00000 0.05809 0.05810 1.23593 D17 0.96557 -0.00056 0.00000 -0.02172 -0.02166 0.94391 D18 3.06299 -0.00042 0.00000 -0.02053 -0.02047 3.04252 D19 -1.12619 -0.00052 0.00000 -0.02157 -0.02152 -1.14770 D20 -1.14458 0.00049 0.00000 -0.00202 -0.00209 -1.14667 D21 0.95285 0.00063 0.00000 -0.00083 -0.00090 0.95195 D22 3.04685 0.00053 0.00000 -0.00187 -0.00195 3.04490 D23 -3.12373 -0.00020 0.00000 -0.01827 -0.01826 3.14120 D24 -1.02630 -0.00006 0.00000 -0.01708 -0.01707 -1.04337 D25 1.06770 -0.00016 0.00000 -0.01813 -0.01811 1.04959 D26 1.19927 -0.00054 0.00000 -0.00730 -0.00734 1.19193 D27 -0.90409 -0.00061 0.00000 -0.00708 -0.00713 -0.91122 D28 -2.97587 -0.00054 0.00000 -0.00716 -0.00721 -2.98308 D29 -3.09775 0.00075 0.00000 0.01054 0.01058 -3.08716 D30 1.08207 0.00068 0.00000 0.01075 0.01080 1.09287 D31 -0.98971 0.00075 0.00000 0.01067 0.01072 -0.97899 D32 -1.04692 -0.00021 0.00000 -0.00314 -0.00314 -1.05006 D33 3.13290 -0.00028 0.00000 -0.00292 -0.00292 3.12997 D34 1.06112 -0.00022 0.00000 -0.00301 -0.00300 1.05811 D35 -3.06139 -0.00004 0.00000 -0.00329 -0.00329 -3.06469 D36 -0.97829 -0.00003 0.00000 -0.00396 -0.00396 -0.98226 D37 1.10887 -0.00005 0.00000 -0.00307 -0.00307 1.10579 D38 -0.95793 0.00003 0.00000 -0.00450 -0.00450 -0.96242 D39 1.12517 0.00003 0.00000 -0.00517 -0.00517 1.12001 D40 -3.07085 0.00002 0.00000 -0.00428 -0.00428 -3.07513 D41 1.13080 0.00001 0.00000 -0.00391 -0.00391 1.12689 D42 -3.06929 0.00001 0.00000 -0.00458 -0.00458 -3.07387 D43 -0.98213 0.00000 0.00000 -0.00369 -0.00369 -0.98582 D44 -3.08683 0.00017 0.00000 -0.00364 -0.00364 -3.09047 D45 -1.00017 0.00015 0.00000 -0.00349 -0.00349 -1.00366 D46 1.10507 0.00019 0.00000 -0.00412 -0.00412 1.10096 D47 1.08827 -0.00011 0.00000 -0.00413 -0.00413 1.08415 D48 -3.10826 -0.00014 0.00000 -0.00397 -0.00397 -3.11223 D49 -1.00301 -0.00009 0.00000 -0.00460 -0.00460 -1.00761 D50 -1.01637 -0.00002 0.00000 -0.00391 -0.00391 -1.02028 D51 1.07029 -0.00004 0.00000 -0.00376 -0.00376 1.06653 D52 -3.10765 0.00000 0.00000 -0.00438 -0.00438 -3.11203 D53 1.07475 -0.00011 0.00000 0.00355 0.00355 1.07830 D54 -2.06574 -0.00011 0.00000 0.00432 0.00432 -2.06143 D55 -3.10307 0.00012 0.00000 0.00476 0.00476 -3.09831 D56 0.03962 0.00012 0.00000 0.00553 0.00553 0.04515 D57 -1.00591 0.00003 0.00000 0.00493 0.00493 -1.00098 D58 2.13678 0.00003 0.00000 0.00570 0.00570 2.14248 D59 -3.13989 0.00001 0.00000 0.00052 0.00052 -3.13937 D60 0.00343 0.00001 0.00000 0.00078 0.00078 0.00422 D61 0.00066 0.00000 0.00000 -0.00021 -0.00021 0.00045 D62 -3.13920 0.00001 0.00000 0.00005 0.00005 -3.13915 D63 3.14108 -0.00001 0.00000 -0.00078 -0.00078 3.14031 D64 -0.00256 -0.00001 0.00000 -0.00062 -0.00062 -0.00318 D65 0.00056 0.00000 0.00000 -0.00003 -0.00003 0.00052 D66 3.14009 0.00000 0.00000 0.00013 0.00013 3.14022 D67 -0.00097 0.00000 0.00000 0.00008 0.00008 -0.00088 D68 -3.14150 0.00000 0.00000 0.00026 0.00026 -3.14123 D69 3.13892 -0.00001 0.00000 -0.00018 -0.00018 3.13874 D70 -0.00161 0.00000 0.00000 0.00001 0.00001 -0.00161 D71 0.00005 0.00000 0.00000 0.00030 0.00030 0.00034 D72 -3.14098 0.00000 0.00000 0.00006 0.00006 -3.14092 D73 3.14058 0.00000 0.00000 0.00011 0.00011 3.14069 D74 -0.00045 0.00000 0.00000 -0.00012 -0.00012 -0.00057 D75 0.00114 0.00000 0.00000 -0.00054 -0.00054 0.00061 D76 -3.14055 0.00000 0.00000 -0.00016 -0.00016 -3.14071 D77 -3.14102 0.00000 0.00000 -0.00030 -0.00030 -3.14132 D78 0.00047 0.00000 0.00000 0.00008 0.00008 0.00055 D79 -0.00146 0.00000 0.00000 0.00041 0.00041 -0.00106 D80 -3.14102 0.00000 0.00000 0.00025 0.00025 -3.14078 D81 3.14023 0.00000 0.00000 0.00003 0.00003 3.14026 D82 0.00067 0.00000 0.00000 -0.00013 -0.00013 0.00054 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.081768 0.001800 NO RMS Displacement 0.018513 0.001200 NO Predicted change in Energy=-1.405809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540057 -0.381471 0.598122 2 6 0 0.530689 0.390157 0.826402 3 6 0 1.535248 0.251282 1.940797 4 1 0 2.531014 0.455114 1.513933 5 6 0 1.570671 -1.136910 2.601917 6 1 0 1.718414 -1.925280 1.853001 7 1 0 2.385231 -1.202152 3.330862 8 1 0 0.638359 -1.363273 3.132529 9 14 0 1.275816 1.656010 3.235395 10 6 0 -0.363941 1.406100 4.145062 11 1 0 -0.571425 2.234838 4.832226 12 1 0 -1.187439 1.357483 3.423537 13 1 0 -0.382094 0.477725 4.727296 14 6 0 1.263368 3.333990 2.353666 15 1 0 1.168828 4.150261 3.079456 16 1 0 2.187860 3.504157 1.788643 17 1 0 0.424959 3.411530 1.652002 18 6 0 2.719022 1.622064 4.464461 19 6 0 4.038838 1.839987 4.022864 20 6 0 5.118726 1.817740 4.905771 21 6 0 4.903880 1.575953 6.264376 22 6 0 3.606613 1.357511 6.728837 23 6 0 2.531411 1.380473 5.837410 24 1 0 1.529546 1.208141 6.223785 25 1 0 3.430590 1.169367 7.785193 26 1 0 5.742655 1.558437 6.955661 27 1 0 6.126514 1.989793 4.535668 28 1 0 4.233156 2.033394 2.968913 29 6 0 -1.523458 -0.170689 -0.519273 30 1 0 -1.566805 -1.043119 -1.186078 31 1 0 -2.542624 -0.021361 -0.136173 32 1 0 -1.261572 0.703219 -1.126409 33 1 0 -0.731359 -1.238835 1.243204 34 1 0 0.693237 1.238992 0.158356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339410 0.000000 3 C 2.551478 1.506752 0.000000 4 H 3.312108 2.116180 1.102411 0.000000 5 C 3.006834 2.562411 1.537990 2.154184 0.000000 6 H 3.009777 2.797471 2.186020 2.538024 1.097374 7 H 4.086403 3.499584 2.183396 2.463537 1.095045 8 H 2.962400 2.899023 2.198050 3.083590 1.096355 9 Si 3.795251 2.821497 1.927835 2.445629 2.878999 10 C 3.975827 3.584133 3.130385 4.025914 3.548369 11 H 4.977318 4.545782 4.090590 4.878895 4.575100 12 H 3.380241 3.260797 3.291690 4.276418 3.808442 13 H 4.220574 4.007221 3.389993 4.337328 3.307200 14 C 4.487641 3.396395 3.122093 3.255765 4.488319 15 H 5.441866 4.429657 4.078339 4.237986 5.323881 16 H 4.894586 3.656380 3.321181 3.080565 4.752035 17 H 4.053242 3.133925 3.362040 3.632482 4.785740 18 C 5.439147 4.420619 3.106323 3.178480 3.521323 19 C 6.134330 4.962508 3.623113 3.238232 4.119813 20 C 7.444070 6.303120 4.907766 4.478567 5.160077 21 C 8.097802 7.078310 5.638774 5.427107 5.646549 22 C 7.602933 6.725758 5.332881 5.400598 5.234374 23 C 6.323646 5.485783 4.177440 4.421396 4.210541 24 H 6.201468 5.549645 4.388576 4.873674 4.314961 25 H 8.356142 7.579008 6.212259 6.375586 5.970307 26 H 9.146257 8.130024 6.675312 6.414388 6.604956 27 H 8.097550 6.901503 5.552972 4.941027 5.854176 28 H 5.851135 4.582449 3.392882 2.739566 4.156241 29 C 1.503357 2.518911 3.947872 4.578679 4.499894 30 H 2.162258 3.240963 4.590812 5.130973 4.919498 31 H 2.163133 3.246714 4.584449 5.356461 5.065647 32 H 2.161283 2.669022 4.175428 4.627815 5.030714 33 H 1.089863 2.102405 2.800820 3.685897 2.675039 34 H 2.083340 1.092349 2.204915 2.414431 3.519345 6 7 8 9 10 6 H 0.000000 7 H 1.775283 0.000000 8 H 1.766228 1.765462 0.000000 9 Si 3.864265 3.067409 3.087556 0.000000 10 C 4.548388 3.876060 3.114363 1.891759 0.000000 11 H 5.605866 4.775857 4.159201 2.509425 1.096381 12 H 4.656941 4.395940 3.289490 2.488402 1.095952 13 H 4.295129 3.525635 2.640811 2.522457 1.095995 14 C 5.302608 4.773894 4.802244 1.895579 3.094187 15 H 6.222414 5.494649 5.539249 2.501410 3.318933 16 H 5.450074 4.956484 5.281937 2.518047 4.057862 17 H 5.494995 5.286520 5.003624 2.512557 3.295370 18 C 4.517144 3.061480 3.874976 1.895943 3.106979 19 C 4.926450 3.530990 4.755716 2.878932 4.425795 20 C 5.906921 4.367159 5.773813 4.193359 5.550474 21 C 6.470399 4.760984 6.053280 4.726942 5.680694 22 C 6.173799 4.426046 5.398762 4.210208 4.737463 23 C 5.240657 3.601958 4.292805 2.902227 3.353769 24 H 5.381241 3.861439 4.118525 3.032399 2.818790 25 H 6.906467 5.153440 5.988164 5.057720 5.263560 26 H 7.373463 5.659711 7.014740 5.813997 6.724076 27 H 6.477333 5.063326 6.582682 5.033030 6.528345 28 H 4.820818 3.743606 4.948402 2.993207 4.786452 29 C 4.383607 5.582589 4.408103 5.026957 5.058336 30 H 4.561455 6.003884 4.859590 5.908910 5.988873 31 H 5.073279 6.139898 4.754344 5.362977 5.011314 32 H 4.966508 6.066042 5.100851 5.135317 5.393346 33 H 2.616189 3.751372 2.336913 4.046938 3.943534 34 H 3.733018 4.345897 3.952278 3.159347 4.127878 11 12 13 14 15 11 H 0.000000 12 H 1.770207 0.000000 13 H 1.770396 1.767016 0.000000 14 C 3.273815 3.325305 4.062009 0.000000 15 H 3.125624 3.670149 4.313729 1.096362 0.000000 16 H 4.299793 4.321311 4.939598 1.096765 1.766940 17 H 3.534291 3.155514 4.326197 1.096027 1.771071 18 C 3.367163 4.051415 3.315948 3.083031 3.273091 19 C 4.697393 5.282611 4.679383 3.566722 3.803202 20 C 5.705891 6.494349 5.664495 4.865802 4.937385 21 C 5.697732 6.724751 5.613399 5.624738 5.542688 22 C 4.671491 5.823053 4.548623 5.342227 5.201944 23 C 3.371635 4.433640 3.245893 4.190541 4.139404 24 H 2.721144 3.904575 2.535223 4.423563 4.321226 25 H 5.086390 6.354969 4.936159 6.235698 6.012093 26 H 6.695828 7.780906 6.606520 6.662955 6.531647 27 H 6.708978 7.424996 6.684688 5.497108 5.600610 28 H 5.157181 5.481458 5.178083 3.299957 3.726051 29 C 5.944029 4.241930 5.408294 5.320052 6.234571 30 H 6.925010 5.211080 6.219686 6.300694 7.256009 31 H 5.801814 4.050836 5.345120 5.651836 6.443413 32 H 6.190920 4.597343 5.923697 5.040555 5.956362 33 H 4.997306 3.420926 3.899675 5.111046 6.002074 34 H 4.943293 3.769932 4.755111 3.087629 4.151447 16 17 18 19 20 16 H 0.000000 17 H 1.770613 0.000000 18 C 3.314274 4.046585 0.000000 19 C 3.344746 4.599007 1.408692 0.000000 20 C 4.598963 5.929471 2.447779 1.395053 0.000000 21 C 5.579151 6.686111 2.831153 2.417103 1.396577 22 C 5.570140 6.333733 2.446467 2.782425 2.412855 23 C 4.584820 5.106856 1.406610 2.403344 2.784484 24 H 5.037415 5.193866 2.163655 3.397032 3.871819 25 H 6.553948 7.188683 3.426153 3.869730 3.400186 26 H 6.566618 7.735675 3.918225 3.403463 2.158374 27 H 5.035121 6.545579 3.428017 2.154948 1.087298 28 H 2.781981 4.258624 2.167593 1.089026 2.140597 29 C 5.710066 4.619855 6.786031 7.457411 8.803610 30 H 6.604861 5.644972 7.576286 8.177323 9.486382 31 H 6.205777 4.877382 7.179944 8.004864 9.354130 32 H 5.314260 4.230709 6.924394 7.476738 8.850850 33 H 5.596009 4.809375 5.519635 6.321427 7.548545 34 H 3.165866 2.650071 4.774212 5.146715 6.515969 21 22 23 24 25 21 C 0.000000 22 C 1.395115 0.000000 23 C 2.418496 1.396864 0.000000 24 H 3.394564 2.142800 1.087528 0.000000 25 H 2.156103 1.087323 2.155678 2.460379 0.000000 26 H 1.087072 2.157429 3.405033 4.290529 2.486995 27 H 2.157436 3.399952 3.871766 4.959116 4.301223 28 H 3.393994 3.871227 3.398604 4.311002 4.958549 29 C 9.506805 9.010446 7.697759 7.529333 9.762300 30 H 10.209729 9.755673 8.485196 8.340362 10.504892 31 H 9.948310 9.318946 7.962076 7.651360 9.992255 32 H 9.664273 9.264567 7.958653 7.878492 10.082179 33 H 8.055503 7.459972 6.213950 5.992126 8.119044 34 H 7.424726 7.188396 5.970809 6.122892 8.103493 26 27 28 29 30 26 H 0.000000 27 H 2.487928 0.000000 28 H 4.289328 2.457932 0.000000 29 C 10.566974 9.420307 7.082657 0.000000 30 H 11.246521 10.056047 7.769712 1.098927 0.000000 31 H 11.019788 10.051109 7.731414 1.098983 1.760259 32 H 10.728954 9.396712 6.980907 1.095862 1.773816 33 H 9.075779 8.264066 6.191281 2.207869 2.576371 34 H 8.473608 7.017483 4.589263 2.712953 3.481855 31 32 33 34 31 H 0.000000 32 H 1.773887 0.000000 33 H 2.581783 3.109303 0.000000 34 H 3.485115 2.399781 3.057122 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899491 0.2958564 0.2910221 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.7339363055 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001483 0.007230 -0.000068 Rot= 1.000000 -0.000501 -0.000107 -0.000249 Ang= -0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943332395 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438617 -0.000485025 -0.000460112 2 6 -0.000722506 0.000603202 0.000745204 3 6 0.000151657 0.000798929 -0.000036982 4 1 0.000090605 -0.000837050 -0.000169020 5 6 0.000055721 -0.000067789 0.000007918 6 1 0.000026402 -0.000015034 0.000026796 7 1 -0.000013046 -0.000000195 -0.000034319 8 1 0.000001418 0.000050886 -0.000037750 9 14 -0.000121199 0.000014344 -0.000053608 10 6 -0.000090952 -0.000006455 0.000049598 11 1 0.000046016 -0.000007373 -0.000001160 12 1 0.000024065 0.000007316 -0.000027032 13 1 0.000018066 0.000001577 0.000014167 14 6 0.000068391 0.000000619 0.000076869 15 1 -0.000014880 -0.000003029 -0.000006591 16 1 -0.000019233 0.000006352 -0.000017159 17 1 -0.000012390 0.000002486 -0.000026655 18 6 0.000029274 -0.000006730 0.000048603 19 6 0.000005624 0.000014548 0.000008642 20 6 0.000003793 0.000018906 -0.000017511 21 6 -0.000002469 -0.000033333 0.000008673 22 6 0.000019979 0.000034702 0.000012275 23 6 -0.000001544 -0.000023859 -0.000034454 24 1 0.000010588 0.000004495 -0.000003799 25 1 0.000004053 0.000000936 0.000000211 26 1 0.000004897 0.000002322 -0.000006093 27 1 0.000005002 0.000000562 0.000002674 28 1 -0.000002098 -0.000006368 -0.000008860 29 6 -0.000057590 0.000005706 -0.000048391 30 1 0.000020623 -0.000001967 0.000030432 31 1 0.000001829 -0.000007379 0.000009062 32 1 -0.000000205 -0.000011517 0.000032474 33 1 -0.000024887 -0.000013155 -0.000019123 34 1 0.000056379 -0.000041630 -0.000064983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837050 RMS 0.000187042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651888 RMS 0.000080917 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 29 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-04 DEPred=-1.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.1467D+00 3.6589D-01 Trust test= 1.02D+00 RLast= 1.22D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00117 0.00181 0.00252 0.00258 Eigenvalues --- 0.00350 0.01232 0.01260 0.01955 0.02013 Eigenvalues --- 0.02089 0.02135 0.02146 0.02393 0.02455 Eigenvalues --- 0.02537 0.02639 0.02726 0.02806 0.03026 Eigenvalues --- 0.03198 0.03476 0.03601 0.04002 0.04410 Eigenvalues --- 0.05162 0.05242 0.05366 0.05401 0.05519 Eigenvalues --- 0.07117 0.07133 0.08183 0.08908 0.11953 Eigenvalues --- 0.12088 0.12476 0.12943 0.13422 0.14021 Eigenvalues --- 0.14297 0.14477 0.14986 0.15240 0.15696 Eigenvalues --- 0.15854 0.15929 0.16002 0.16008 0.16068 Eigenvalues --- 0.16128 0.16223 0.16586 0.16716 0.17029 Eigenvalues --- 0.17368 0.18172 0.18889 0.19596 0.19739 Eigenvalues --- 0.19927 0.20628 0.21976 0.22018 0.23475 Eigenvalues --- 0.27845 0.32202 0.32974 0.33653 0.33817 Eigenvalues --- 0.33849 0.33948 0.33967 0.34001 0.34070 Eigenvalues --- 0.34085 0.34150 0.34242 0.34442 0.34501 Eigenvalues --- 0.34572 0.34944 0.35124 0.35128 0.35137 Eigenvalues --- 0.35152 0.35390 0.36333 0.41025 0.41360 Eigenvalues --- 0.43088 0.45587 0.45841 0.46369 0.59617 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.62366143D-07 EMin= 9.41770027D-04 Quartic linear search produced a step of 0.04527. Iteration 1 RMS(Cart)= 0.00237581 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53112 0.00006 0.00000 0.00005 0.00005 2.53117 R2 2.84093 0.00001 -0.00001 0.00005 0.00005 2.84098 R3 2.05954 0.00000 0.00001 0.00001 0.00002 2.05956 R4 2.84735 0.00003 -0.00001 0.00007 0.00006 2.84741 R5 2.06424 0.00002 -0.00001 0.00009 0.00008 2.06432 R6 2.08326 -0.00001 -0.00004 0.00002 -0.00002 2.08323 R7 2.90638 0.00001 -0.00001 0.00027 0.00025 2.90663 R8 3.64308 0.00004 0.00006 0.00000 0.00006 3.64314 R9 2.07374 0.00000 0.00000 0.00000 0.00000 2.07373 R10 2.06934 -0.00003 0.00001 -0.00012 -0.00011 2.06922 R11 2.07181 -0.00003 0.00000 -0.00009 -0.00009 2.07172 R12 3.57491 0.00002 -0.00001 0.00007 0.00006 3.57497 R13 3.58212 -0.00001 -0.00001 -0.00003 -0.00004 3.58208 R14 3.58281 0.00007 -0.00001 0.00038 0.00037 3.58318 R15 2.07186 -0.00002 0.00000 -0.00004 -0.00004 2.07182 R16 2.07105 0.00000 -0.00001 0.00000 0.00000 2.07105 R17 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 R18 2.07182 -0.00001 0.00000 -0.00002 -0.00002 2.07180 R19 2.07259 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R20 2.07119 0.00003 -0.00001 0.00010 0.00009 2.07128 R21 2.66204 0.00001 0.00000 0.00002 0.00002 2.66207 R22 2.65811 -0.00002 0.00000 -0.00006 -0.00005 2.65806 R23 2.63627 0.00001 0.00000 0.00001 0.00001 2.63628 R24 2.05796 0.00000 0.00000 0.00001 0.00001 2.05797 R25 2.63915 0.00001 0.00000 0.00003 0.00003 2.63918 R26 2.05469 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63638 -0.00001 0.00000 -0.00003 -0.00003 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63969 0.00002 0.00000 0.00005 0.00005 2.63974 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R31 2.05513 -0.00001 0.00000 -0.00003 -0.00003 2.05510 R32 2.07667 -0.00002 0.00000 -0.00002 -0.00002 2.07665 R33 2.07678 0.00000 0.00000 -0.00003 -0.00004 2.07674 R34 2.07088 -0.00002 0.00000 -0.00007 -0.00007 2.07081 A1 2.17588 0.00002 0.00001 0.00013 0.00014 2.17602 A2 2.08592 0.00002 -0.00002 0.00021 0.00019 2.08610 A3 2.02129 -0.00005 0.00001 -0.00034 -0.00033 2.02097 A4 2.22173 0.00002 -0.00002 0.00018 0.00016 2.22189 A5 2.05149 0.00001 0.00008 0.00001 0.00009 2.05158 A6 2.00946 -0.00001 -0.00002 -0.00015 -0.00017 2.00928 A7 1.87422 0.00001 0.00009 -0.00009 -0.00001 1.87421 A8 2.00036 -0.00008 -0.00032 0.00000 -0.00032 2.00003 A9 1.91748 0.00011 0.00032 0.00018 0.00050 1.91799 A10 1.88865 -0.00024 -0.00107 0.00036 -0.00071 1.88794 A11 1.82022 0.00025 0.00114 -0.00023 0.00091 1.82113 A12 1.95209 -0.00004 -0.00002 -0.00024 -0.00026 1.95183 A13 1.93711 0.00005 -0.00004 0.00021 0.00017 1.93728 A14 1.93591 0.00000 0.00000 0.00007 0.00007 1.93598 A15 1.95499 -0.00008 0.00005 -0.00053 -0.00048 1.95452 A16 1.88741 -0.00003 0.00006 -0.00017 -0.00011 1.88730 A17 1.87177 0.00002 -0.00001 0.00016 0.00015 1.87192 A18 1.87348 0.00004 -0.00007 0.00028 0.00021 1.87370 A19 1.92122 0.00001 0.00005 0.00029 0.00035 1.92157 A20 1.91084 0.00002 -0.00007 0.00044 0.00037 1.91121 A21 1.89636 -0.00003 0.00001 -0.00034 -0.00033 1.89603 A22 1.91232 -0.00001 0.00000 -0.00002 -0.00001 1.91230 A23 1.92380 0.00000 -0.00003 -0.00014 -0.00017 1.92363 A24 1.89905 -0.00001 0.00003 -0.00024 -0.00020 1.89884 A25 1.94503 -0.00004 -0.00002 -0.00059 -0.00061 1.94442 A26 1.91834 -0.00004 0.00002 -0.00006 -0.00004 1.91830 A27 1.96244 0.00000 0.00003 0.00011 0.00014 1.96257 A28 1.87964 0.00004 -0.00003 0.00034 0.00031 1.87995 A29 1.87988 0.00001 -0.00001 0.00000 -0.00001 1.87987 A30 1.87520 0.00003 0.00000 0.00025 0.00025 1.87545 A31 1.93018 0.00000 0.00003 0.00001 0.00003 1.93021 A32 1.95136 0.00002 -0.00001 0.00020 0.00019 1.95154 A33 1.94489 0.00000 -0.00005 -0.00001 -0.00006 1.94484 A34 1.87362 0.00000 0.00000 0.00007 0.00007 1.87368 A35 1.88091 0.00000 0.00003 -0.00004 -0.00002 1.88090 A36 1.87970 -0.00002 0.00001 -0.00023 -0.00022 1.87948 A37 2.10272 0.00000 0.00001 -0.00005 -0.00004 2.10269 A38 2.13447 0.00001 -0.00001 0.00009 0.00009 2.13456 A39 2.04599 -0.00001 0.00000 -0.00005 -0.00005 2.04594 A40 2.12279 0.00001 0.00000 0.00003 0.00003 2.12282 A41 2.09212 -0.00001 0.00000 -0.00004 -0.00004 2.09208 A42 2.06827 0.00000 0.00000 0.00001 0.00001 2.06828 A43 2.09365 0.00000 0.00000 -0.00001 -0.00001 2.09364 A44 2.09385 0.00001 0.00000 0.00006 0.00005 2.09391 A45 2.09568 -0.00001 0.00000 -0.00005 -0.00005 2.09564 A46 2.08751 0.00000 0.00000 -0.00002 -0.00002 2.08749 A47 2.09753 0.00000 0.00000 -0.00001 -0.00001 2.09753 A48 2.09814 0.00000 0.00000 0.00003 0.00002 2.09817 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09235 0.00000 0.00000 0.00001 0.00001 2.09235 A52 2.12122 0.00001 0.00000 0.00004 0.00004 2.12127 A53 2.09078 -0.00001 0.00000 -0.00003 -0.00003 2.09074 A54 2.07118 0.00000 0.00000 -0.00001 -0.00001 2.07117 A55 1.94496 -0.00004 0.00003 -0.00034 -0.00031 1.94465 A56 1.94613 0.00000 0.00000 0.00002 0.00002 1.94615 A57 1.94687 -0.00002 0.00000 -0.00006 -0.00006 1.94681 A58 1.85752 0.00002 -0.00001 0.00013 0.00012 1.85765 A59 1.88216 0.00003 -0.00001 0.00013 0.00012 1.88228 A60 1.88220 0.00001 -0.00001 0.00014 0.00013 1.88233 D1 3.11757 0.00017 0.00058 0.00065 0.00123 3.11880 D2 0.01207 -0.00018 -0.00054 -0.00085 -0.00139 0.01068 D3 -0.03935 0.00017 0.00035 0.00088 0.00123 -0.03812 D4 3.13833 -0.00019 -0.00077 -0.00061 -0.00139 3.13694 D5 2.09685 -0.00001 -0.00021 -0.00198 -0.00218 2.09467 D6 -2.11343 -0.00001 -0.00020 -0.00202 -0.00222 -2.11565 D7 -0.00786 -0.00001 -0.00021 -0.00187 -0.00208 -0.00994 D8 -1.02992 0.00000 0.00002 -0.00220 -0.00219 -1.03211 D9 1.04299 -0.00001 0.00003 -0.00225 -0.00222 1.04076 D10 -3.13463 0.00000 0.00001 -0.00210 -0.00208 -3.13671 D11 2.44346 -0.00065 0.00000 0.00000 0.00000 2.44346 D12 0.34486 -0.00031 0.00151 -0.00040 0.00111 0.34597 D13 -1.87032 -0.00030 0.00153 -0.00022 0.00131 -1.86901 D14 -0.73348 -0.00030 0.00110 0.00146 0.00257 -0.73091 D15 -2.83208 0.00004 0.00261 0.00107 0.00368 -2.82840 D16 1.23593 0.00006 0.00263 0.00124 0.00387 1.23980 D17 0.94391 -0.00008 -0.00098 0.00194 0.00096 0.94487 D18 3.04252 -0.00008 -0.00093 0.00190 0.00098 3.04351 D19 -1.14770 -0.00008 -0.00097 0.00195 0.00098 -1.14673 D20 -1.14667 0.00012 -0.00009 0.00179 0.00169 -1.14498 D21 0.95195 0.00012 -0.00004 0.00176 0.00171 0.95366 D22 3.04490 0.00012 -0.00009 0.00180 0.00171 3.04661 D23 3.14120 -0.00002 -0.00083 0.00198 0.00115 -3.14083 D24 -1.04337 -0.00002 -0.00077 0.00195 0.00118 -1.04219 D25 1.04959 -0.00003 -0.00082 0.00199 0.00117 1.05077 D26 1.19193 -0.00008 -0.00033 -0.00072 -0.00105 1.19088 D27 -0.91122 -0.00009 -0.00032 -0.00116 -0.00148 -0.91271 D28 -2.98308 -0.00008 -0.00033 -0.00093 -0.00126 -2.98434 D29 -3.08716 0.00012 0.00048 -0.00085 -0.00037 -3.08754 D30 1.09287 0.00010 0.00049 -0.00129 -0.00080 1.09207 D31 -0.97899 0.00012 0.00049 -0.00106 -0.00057 -0.97957 D32 -1.05006 -0.00004 -0.00014 -0.00067 -0.00082 -1.05088 D33 3.12997 -0.00005 -0.00013 -0.00112 -0.00125 3.12872 D34 1.05811 -0.00004 -0.00014 -0.00088 -0.00102 1.05709 D35 -3.06469 -0.00002 -0.00015 -0.00304 -0.00318 -3.06787 D36 -0.98226 -0.00002 -0.00018 -0.00303 -0.00321 -0.98547 D37 1.10579 -0.00001 -0.00014 -0.00269 -0.00283 1.10296 D38 -0.96242 0.00001 -0.00020 -0.00232 -0.00252 -0.96494 D39 1.12001 0.00001 -0.00023 -0.00231 -0.00255 1.11746 D40 -3.07513 0.00002 -0.00019 -0.00197 -0.00217 -3.07729 D41 1.12689 0.00000 -0.00018 -0.00271 -0.00289 1.12401 D42 -3.07387 0.00000 -0.00021 -0.00271 -0.00291 -3.07678 D43 -0.98582 0.00001 -0.00017 -0.00236 -0.00253 -0.98835 D44 -3.09047 0.00001 -0.00016 -0.00268 -0.00284 -3.09332 D45 -1.00366 0.00002 -0.00016 -0.00246 -0.00261 -1.00628 D46 1.10096 0.00001 -0.00019 -0.00262 -0.00281 1.09815 D47 1.08415 -0.00002 -0.00019 -0.00330 -0.00349 1.08065 D48 -3.11223 0.00000 -0.00018 -0.00308 -0.00326 -3.11549 D49 -1.00761 -0.00001 -0.00021 -0.00325 -0.00346 -1.01106 D50 -1.02028 -0.00001 -0.00018 -0.00297 -0.00315 -1.02343 D51 1.06653 0.00000 -0.00017 -0.00275 -0.00292 1.06361 D52 -3.11203 -0.00001 -0.00020 -0.00292 -0.00312 -3.11515 D53 1.07830 0.00000 0.00016 0.00179 0.00195 1.08025 D54 -2.06143 0.00000 0.00020 0.00192 0.00212 -2.05931 D55 -3.09831 0.00001 0.00022 0.00185 0.00207 -3.09624 D56 0.04515 0.00001 0.00025 0.00198 0.00223 0.04738 D57 -1.00098 -0.00001 0.00022 0.00160 0.00182 -0.99916 D58 2.14248 0.00000 0.00026 0.00173 0.00198 2.14447 D59 -3.13937 0.00000 0.00002 0.00023 0.00025 -3.13912 D60 0.00422 0.00000 0.00004 -0.00006 -0.00002 0.00420 D61 0.00045 0.00000 -0.00001 0.00011 0.00010 0.00055 D62 -3.13915 0.00000 0.00000 -0.00018 -0.00017 -3.13932 D63 3.14031 0.00000 -0.00004 -0.00001 -0.00005 3.14026 D64 -0.00318 0.00000 -0.00003 -0.00023 -0.00026 -0.00344 D65 0.00052 0.00000 0.00000 0.00011 0.00011 0.00063 D66 3.14022 0.00000 0.00001 -0.00011 -0.00010 3.14012 D67 -0.00088 0.00000 0.00000 -0.00002 -0.00002 -0.00090 D68 -3.14123 0.00000 0.00001 -0.00017 -0.00015 -3.14139 D69 3.13874 0.00001 -0.00001 0.00026 0.00026 3.13900 D70 -0.00161 0.00000 0.00000 0.00012 0.00012 -0.00149 D71 0.00034 -0.00001 0.00001 -0.00029 -0.00028 0.00007 D72 -3.14092 0.00000 0.00000 0.00002 0.00002 -3.14089 D73 3.14069 0.00000 0.00001 -0.00014 -0.00014 3.14055 D74 -0.00057 0.00000 -0.00001 0.00016 0.00016 -0.00041 D75 0.00061 0.00001 -0.00002 0.00050 0.00048 0.00109 D76 -3.14071 0.00000 -0.00001 0.00019 0.00018 -3.14053 D77 -3.14132 0.00001 -0.00001 0.00019 0.00018 -3.14114 D78 0.00055 0.00000 0.00000 -0.00012 -0.00012 0.00043 D79 -0.00106 -0.00001 0.00002 -0.00042 -0.00040 -0.00145 D80 -3.14078 0.00000 0.00001 -0.00021 -0.00019 -3.14097 D81 3.14026 0.00000 0.00000 -0.00010 -0.00010 3.14016 D82 0.00054 0.00000 -0.00001 0.00011 0.00010 0.00064 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010564 0.001800 NO RMS Displacement 0.002376 0.001200 NO Predicted change in Energy=-6.900745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541051 -0.381765 0.599322 2 6 0 0.530029 0.389848 0.826252 3 6 0 1.535052 0.252296 1.940437 4 1 0 2.530666 0.455322 1.512862 5 6 0 1.571172 -1.135726 2.602189 6 1 0 1.720023 -1.924400 1.853815 7 1 0 2.385241 -1.200081 3.331672 8 1 0 0.638545 -1.362164 3.132115 9 14 0 1.275690 1.657170 3.234940 10 6 0 -0.364188 1.408189 4.144711 11 1 0 -0.569150 2.235863 4.833881 12 1 0 -1.188071 1.363074 3.423400 13 1 0 -0.383933 0.478570 4.724923 14 6 0 1.264411 3.335462 2.353836 15 1 0 1.167006 4.151387 3.079623 16 1 0 2.190259 3.506730 1.791390 17 1 0 0.427950 3.412506 1.649721 18 6 0 2.718893 1.622262 4.464285 19 6 0 4.038608 1.841872 4.023183 20 6 0 5.118482 1.818691 4.906089 21 6 0 4.903734 1.574247 6.264251 22 6 0 3.606559 1.354440 6.728277 23 6 0 2.531405 1.378121 5.836771 24 1 0 1.529635 1.204512 6.222781 25 1 0 3.430579 1.164393 7.784303 26 1 0 5.742495 1.556015 6.955536 27 1 0 6.126209 1.991948 4.536376 28 1 0 4.232856 2.037116 2.969552 29 6 0 -1.524046 -0.173191 -0.518879 30 1 0 -1.565717 -1.046439 -1.184697 31 1 0 -2.543614 -0.024759 -0.136561 32 1 0 -1.262732 0.700385 -1.126675 33 1 0 -0.733207 -1.237611 1.246184 34 1 0 0.694087 1.236346 0.155548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339439 0.000000 3 C 2.551632 1.506785 0.000000 4 H 3.312207 2.116192 1.102400 0.000000 5 C 3.006896 2.562285 1.538124 2.153762 0.000000 6 H 3.010969 2.797806 2.186258 2.537019 1.097373 7 H 4.086387 3.499545 2.183519 2.463651 1.094986 8 H 2.961025 2.897986 2.197794 3.083075 1.096307 9 Si 3.795297 2.822037 1.927868 2.446417 2.878880 10 C 3.975549 3.584524 3.130818 4.026756 3.549154 11 H 4.978378 4.547203 4.090748 4.879380 4.574827 12 H 3.382086 3.262547 3.293692 4.278221 3.812061 13 H 4.217279 4.005351 3.389257 4.337368 3.306719 14 C 4.489519 3.398452 3.122508 3.256662 4.488575 15 H 5.442316 4.430868 4.078739 4.239717 5.323989 16 H 4.899129 3.660985 3.323078 3.082945 4.753216 17 H 4.054478 3.134484 3.361119 3.631127 4.785454 18 C 5.438869 4.421001 3.106138 3.179320 3.520108 19 C 6.135199 4.963756 3.623862 3.240081 4.119898 20 C 7.444498 6.304011 4.908121 4.479905 5.159451 21 C 8.097104 7.078413 5.638346 5.427628 5.644522 22 C 7.601392 6.725279 5.331910 5.400603 5.231475 23 C 6.322029 5.485206 4.176316 4.421283 4.207612 24 H 6.198976 5.548460 4.386936 4.873056 4.311279 25 H 8.353945 7.578099 6.210935 6.375233 5.966762 26 H 9.145457 8.130059 6.674838 6.414832 6.602805 27 H 8.098596 6.902823 5.553738 4.942751 5.854210 28 H 5.853133 4.584557 3.394526 2.742530 4.157697 29 C 1.503381 2.519051 3.948083 4.578612 4.499768 30 H 2.162050 3.240214 4.589984 5.129568 4.918186 31 H 2.163154 3.247490 4.585434 5.357181 5.066209 32 H 2.161235 2.669147 4.175590 4.627859 5.030580 33 H 1.089875 2.102553 2.801216 3.686462 2.675686 34 H 2.083455 1.092392 2.204860 2.413571 3.518815 6 7 8 9 10 6 H 0.000000 7 H 1.775166 0.000000 8 H 1.766283 1.765514 0.000000 9 Si 3.864270 3.066650 3.087540 0.000000 10 C 4.549537 3.876011 3.115394 1.891792 0.000000 11 H 5.606148 4.773968 4.159367 2.508970 1.096362 12 H 4.661340 4.398492 3.293675 2.488399 1.095951 13 H 4.294666 3.525243 2.640227 2.522597 1.096005 14 C 5.303184 4.773214 4.802615 1.895557 3.094180 15 H 6.222831 5.494163 5.539067 2.501410 3.317243 16 H 5.451807 4.956265 5.283132 2.518163 4.057979 17 H 5.494878 5.285443 5.003930 2.512526 3.296930 18 C 4.515651 3.059372 3.874186 1.896139 3.106983 19 C 4.926135 3.530622 4.756078 2.879090 4.425773 20 C 5.905644 4.366048 5.773617 4.193552 5.550485 21 C 6.467496 4.758122 6.051828 4.727188 5.680760 22 C 6.170105 4.422004 5.396427 4.210463 4.737567 23 C 5.237263 3.597778 4.290366 2.902450 3.353868 24 H 5.377193 3.856506 4.115104 3.032586 2.818941 25 H 6.901980 5.148727 5.985131 5.057972 5.263680 26 H 7.370287 5.656820 7.013174 5.814242 6.724148 27 H 6.476758 5.063122 6.583044 5.033224 6.528356 28 H 4.822117 3.744898 4.949808 2.993263 4.786373 29 C 4.384107 5.582452 4.406837 5.027912 5.059160 30 H 4.560643 6.002605 4.857296 5.909001 5.989279 31 H 5.074332 6.140329 4.753844 5.364978 5.013235 32 H 4.966854 6.065998 5.099632 5.136410 5.394059 33 H 2.619014 3.751718 2.335370 4.046056 3.941812 34 H 3.731887 4.345566 3.951619 3.161963 4.130726 11 12 13 14 15 11 H 0.000000 12 H 1.770391 0.000000 13 H 1.770383 1.767186 0.000000 14 C 3.274399 3.323997 4.062133 0.000000 15 H 3.124242 3.665960 4.313004 1.096352 0.000000 16 H 4.299557 4.321092 4.939821 1.096755 1.766967 17 H 3.538018 3.155572 4.327124 1.096074 1.771091 18 C 3.365165 4.051542 3.317151 3.082948 3.274464 19 C 4.695093 5.282724 4.680802 3.565628 3.803980 20 C 5.703367 6.494503 5.666155 4.865023 4.938786 21 C 5.695275 6.724963 5.615111 5.624758 5.544966 22 C 4.669281 5.823295 4.550231 5.342831 5.204518 23 C 3.369710 4.433857 3.247244 4.191336 4.141794 24 H 2.719858 3.904818 2.536201 4.424932 4.323773 25 H 5.084375 6.355225 4.937678 6.236650 6.014974 26 H 6.693315 7.781128 6.608301 6.662980 6.534046 27 H 6.706402 7.425153 6.686390 5.495961 5.601696 28 H 5.155045 5.481493 5.179299 3.297950 3.725814 29 C 5.947051 4.244355 5.405748 5.323404 6.236421 30 H 6.927477 5.213725 6.216581 6.303325 7.257382 31 H 5.806395 4.054244 5.343369 5.656343 6.446141 32 H 6.194108 4.598685 5.921375 5.044208 5.958689 33 H 4.996349 3.422094 3.894726 5.111787 6.001133 34 H 4.947889 3.773253 4.755580 3.092576 4.155879 16 17 18 19 20 16 H 0.000000 17 H 1.770502 0.000000 18 C 3.312860 4.046623 0.000000 19 C 3.342012 4.597506 1.408705 0.000000 20 C 4.596228 5.928344 2.447816 1.395058 0.000000 21 C 5.577090 6.686234 2.831204 2.417117 1.396594 22 C 5.568762 6.334897 2.446495 2.782407 2.412842 23 C 4.583936 5.108290 1.406583 2.403296 2.784464 24 H 5.037247 5.196327 2.163598 3.396970 3.871784 25 H 6.552858 7.190472 3.426173 3.869716 3.400182 26 H 6.564455 7.735800 3.918276 3.403474 2.158385 27 H 5.032019 6.543769 3.428070 2.154986 1.087299 28 H 2.778495 4.255697 2.167583 1.089031 2.140611 29 C 5.716225 4.622807 6.786612 7.458816 8.804604 30 H 6.610280 5.647197 7.575675 8.177581 9.486051 31 H 6.212726 4.882192 7.181535 8.007087 9.355979 32 H 5.321073 4.233484 6.925462 7.478518 8.852385 33 H 5.599345 4.809856 5.518336 6.321800 7.548387 34 H 3.173192 2.653122 4.776399 5.148892 6.517824 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418502 1.396889 0.000000 24 H 3.394550 2.142806 1.087513 0.000000 25 H 2.156090 1.087326 2.155708 2.460396 0.000000 26 H 1.087072 2.157429 3.405052 4.290532 2.487001 27 H 2.157422 3.399924 3.871747 4.959083 4.301197 28 H 3.394019 3.871215 3.398552 4.310931 4.958540 29 C 9.506880 9.009885 7.697242 7.528148 9.761161 30 H 10.208263 9.753554 8.483273 8.337789 10.502082 31 H 9.949383 9.319486 7.962700 7.651385 9.992255 32 H 9.665129 9.264882 7.958918 7.878195 10.082063 33 H 8.053735 7.456919 6.210735 5.987565 8.115031 34 H 7.426410 7.190077 5.972615 6.124579 8.105028 26 27 28 29 30 26 H 0.000000 27 H 2.487893 0.000000 28 H 4.289351 2.457999 0.000000 29 C 10.566913 9.421774 7.084952 0.000000 30 H 11.244827 10.056252 7.771072 1.098914 0.000000 31 H 11.020721 10.053322 7.734328 1.098962 1.760313 32 H 10.729745 9.398655 6.983367 1.095827 1.773855 33 H 9.073905 8.264804 6.193191 2.207683 2.576588 34 H 8.475166 7.019297 4.591594 2.713257 3.480529 31 32 33 34 31 H 0.000000 32 H 1.773927 0.000000 33 H 2.580808 3.109129 0.000000 34 H 3.486893 2.400102 3.057306 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2894842 0.2958560 0.2910305 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.7101173112 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000469 0.000469 -0.000038 Rot= 1.000000 -0.000022 -0.000019 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943333129 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000418400 -0.000451411 -0.000422457 2 6 -0.000640542 0.000543687 0.000616364 3 6 0.000154753 0.000659803 -0.000029258 4 1 0.000070192 -0.000748120 -0.000153791 5 6 0.000000144 -0.000009056 -0.000004262 6 1 0.000004877 0.000004430 0.000012151 7 1 0.000005034 0.000004236 0.000000751 8 1 0.000001417 -0.000000196 -0.000001421 9 14 -0.000008015 0.000001252 -0.000018420 10 6 -0.000038045 -0.000010338 0.000016004 11 1 0.000010358 0.000000324 -0.000003483 12 1 0.000011300 0.000002858 0.000000617 13 1 0.000011794 0.000007425 -0.000002843 14 6 0.000020881 -0.000008639 0.000019883 15 1 -0.000009963 -0.000000040 -0.000001967 16 1 -0.000008153 -0.000003223 -0.000005335 17 1 -0.000005413 0.000003518 -0.000002837 18 6 0.000011079 0.000002508 0.000011720 19 6 0.000006843 -0.000000369 -0.000003157 20 6 -0.000000840 -0.000001551 -0.000010184 21 6 -0.000001785 0.000006909 0.000000443 22 6 0.000006311 -0.000003006 0.000001755 23 6 0.000000580 0.000002218 -0.000011085 24 1 0.000001249 0.000001283 0.000006165 25 1 0.000002446 0.000000340 -0.000002403 26 1 0.000004318 0.000001252 -0.000005241 27 1 0.000001604 0.000002142 -0.000002682 28 1 0.000000179 0.000002349 -0.000003088 29 6 -0.000008372 0.000003734 -0.000017554 30 1 -0.000001900 -0.000002358 0.000010606 31 1 -0.000000062 -0.000001999 0.000007343 32 1 -0.000002262 -0.000001329 0.000007913 33 1 -0.000003475 0.000001887 -0.000005308 34 1 -0.000014932 -0.000010522 -0.000004942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748120 RMS 0.000162623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590523 RMS 0.000071400 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 29 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.34D-07 DEPred=-6.90D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.68D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00094 0.00117 0.00181 0.00252 0.00261 Eigenvalues --- 0.00344 0.01242 0.01254 0.01956 0.02013 Eigenvalues --- 0.02089 0.02135 0.02146 0.02393 0.02459 Eigenvalues --- 0.02540 0.02641 0.02739 0.02792 0.03024 Eigenvalues --- 0.03191 0.03455 0.03604 0.03995 0.04312 Eigenvalues --- 0.05163 0.05243 0.05364 0.05395 0.05516 Eigenvalues --- 0.07118 0.07137 0.08208 0.08828 0.11954 Eigenvalues --- 0.12079 0.12497 0.12944 0.13429 0.14035 Eigenvalues --- 0.14298 0.14517 0.14947 0.15213 0.15479 Eigenvalues --- 0.15831 0.15911 0.16002 0.16008 0.16053 Eigenvalues --- 0.16131 0.16229 0.16592 0.16696 0.17019 Eigenvalues --- 0.17411 0.18187 0.18904 0.19564 0.19747 Eigenvalues --- 0.19883 0.20719 0.21976 0.22017 0.23489 Eigenvalues --- 0.27845 0.32200 0.32953 0.33635 0.33810 Eigenvalues --- 0.33850 0.33946 0.33970 0.34019 0.34073 Eigenvalues --- 0.34094 0.34140 0.34205 0.34442 0.34522 Eigenvalues --- 0.34576 0.34943 0.35124 0.35128 0.35139 Eigenvalues --- 0.35153 0.35366 0.36340 0.41028 0.41361 Eigenvalues --- 0.43090 0.45588 0.45842 0.46375 0.59673 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.02614938D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05960 -0.05960 Iteration 1 RMS(Cart)= 0.00034812 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53117 0.00000 0.00000 -0.00001 0.00000 2.53117 R2 2.84098 0.00000 0.00000 0.00002 0.00003 2.84100 R3 2.05956 -0.00001 0.00000 -0.00001 -0.00001 2.05955 R4 2.84741 0.00004 0.00000 0.00008 0.00008 2.84749 R5 2.06432 -0.00001 0.00000 -0.00002 -0.00002 2.06431 R6 2.08323 -0.00001 0.00000 -0.00004 -0.00004 2.08319 R7 2.90663 0.00000 0.00002 0.00000 0.00002 2.90665 R8 3.64314 0.00000 0.00000 0.00001 0.00001 3.64315 R9 2.07373 -0.00001 0.00000 -0.00003 -0.00003 2.07371 R10 2.06922 0.00000 -0.00001 0.00001 0.00001 2.06923 R11 2.07172 0.00000 -0.00001 0.00000 -0.00001 2.07171 R12 3.57497 0.00001 0.00000 0.00004 0.00005 3.57502 R13 3.58208 -0.00001 0.00000 -0.00006 -0.00006 3.58202 R14 3.58318 0.00001 0.00002 0.00005 0.00007 3.58326 R15 2.07182 0.00000 0.00000 -0.00001 -0.00002 2.07181 R16 2.07105 -0.00001 0.00000 -0.00002 -0.00002 2.07102 R17 2.07115 -0.00001 0.00000 -0.00003 -0.00003 2.07112 R18 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R19 2.07257 0.00000 0.00000 -0.00001 -0.00001 2.07255 R20 2.07128 0.00001 0.00001 0.00001 0.00002 2.07130 R21 2.66207 0.00000 0.00000 0.00001 0.00001 2.66208 R22 2.65806 0.00000 0.00000 0.00000 -0.00001 2.65805 R23 2.63628 0.00000 0.00000 -0.00001 -0.00001 2.63627 R24 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R25 2.63918 0.00000 0.00000 0.00001 0.00001 2.63919 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63974 0.00000 0.00000 0.00000 0.00001 2.63974 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05510 0.00000 0.00000 0.00001 0.00001 2.05511 R32 2.07665 0.00000 0.00000 -0.00001 -0.00001 2.07663 R33 2.07674 0.00000 0.00000 0.00000 0.00000 2.07673 R34 2.07081 0.00000 0.00000 -0.00001 -0.00001 2.07080 A1 2.17602 -0.00001 0.00001 -0.00006 -0.00005 2.17597 A2 2.08610 0.00001 0.00001 0.00006 0.00007 2.08618 A3 2.02097 0.00000 -0.00002 0.00000 -0.00002 2.02094 A4 2.22189 0.00002 0.00001 0.00005 0.00005 2.22194 A5 2.05158 -0.00002 0.00001 -0.00012 -0.00011 2.05147 A6 2.00928 0.00001 -0.00001 0.00007 0.00006 2.00934 A7 1.87421 0.00001 0.00000 0.00006 0.00006 1.87426 A8 2.00003 -0.00005 -0.00002 0.00008 0.00006 2.00009 A9 1.91799 0.00007 0.00003 -0.00003 0.00000 1.91798 A10 1.88794 -0.00021 -0.00004 -0.00007 -0.00011 1.88783 A11 1.82113 0.00022 0.00005 0.00003 0.00009 1.82122 A12 1.95183 -0.00002 -0.00002 -0.00007 -0.00009 1.95174 A13 1.93728 0.00001 0.00001 0.00004 0.00005 1.93733 A14 1.93598 -0.00001 0.00000 -0.00007 -0.00006 1.93591 A15 1.95452 0.00000 -0.00003 0.00003 0.00001 1.95453 A16 1.88730 0.00000 -0.00001 -0.00002 -0.00003 1.88727 A17 1.87192 0.00000 0.00001 0.00001 0.00002 1.87194 A18 1.87370 0.00000 0.00001 0.00001 0.00002 1.87372 A19 1.92157 0.00000 0.00002 0.00001 0.00003 1.92160 A20 1.91121 0.00000 0.00002 0.00005 0.00007 1.91128 A21 1.89603 0.00000 -0.00002 0.00000 -0.00002 1.89600 A22 1.91230 0.00000 0.00000 -0.00003 -0.00003 1.91227 A23 1.92363 0.00000 -0.00001 0.00001 0.00000 1.92364 A24 1.89884 0.00000 -0.00001 -0.00004 -0.00005 1.89879 A25 1.94442 -0.00001 -0.00004 -0.00006 -0.00010 1.94432 A26 1.91830 -0.00001 0.00000 -0.00004 -0.00004 1.91826 A27 1.96257 -0.00001 0.00001 -0.00006 -0.00006 1.96252 A28 1.87995 0.00001 0.00002 0.00006 0.00007 1.88003 A29 1.87987 0.00001 0.00000 0.00005 0.00005 1.87992 A30 1.87545 0.00001 0.00002 0.00007 0.00009 1.87554 A31 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A32 1.95154 0.00000 0.00001 0.00004 0.00005 1.95159 A33 1.94484 0.00000 0.00000 0.00000 -0.00001 1.94483 A34 1.87368 0.00000 0.00000 0.00007 0.00007 1.87376 A35 1.88090 -0.00001 0.00000 -0.00006 -0.00006 1.88083 A36 1.87948 0.00000 -0.00001 -0.00004 -0.00005 1.87943 A37 2.10269 0.00000 0.00000 -0.00002 -0.00002 2.10267 A38 2.13456 0.00000 0.00001 0.00001 0.00001 2.13457 A39 2.04594 0.00000 0.00000 0.00001 0.00001 2.04595 A40 2.12282 0.00000 0.00000 -0.00001 -0.00001 2.12281 A41 2.09208 0.00000 0.00000 0.00001 0.00000 2.09209 A42 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A43 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A44 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A45 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09562 A46 2.08749 0.00000 0.00000 0.00001 0.00001 2.08750 A47 2.09753 0.00000 0.00000 -0.00002 -0.00002 2.09751 A48 2.09817 0.00000 0.00000 0.00001 0.00001 2.09818 A49 2.09521 0.00000 0.00000 -0.00001 -0.00001 2.09521 A50 2.09562 0.00000 0.00000 0.00002 0.00001 2.09564 A51 2.09235 0.00000 0.00000 -0.00001 -0.00001 2.09234 A52 2.12127 0.00000 0.00000 0.00000 0.00000 2.12126 A53 2.09074 0.00001 0.00000 0.00004 0.00004 2.09078 A54 2.07117 0.00000 0.00000 -0.00004 -0.00004 2.07114 A55 1.94465 -0.00001 -0.00002 -0.00002 -0.00004 1.94461 A56 1.94615 -0.00001 0.00000 -0.00004 -0.00004 1.94611 A57 1.94681 0.00000 0.00000 -0.00001 -0.00002 1.94680 A58 1.85765 0.00000 0.00001 0.00001 0.00001 1.85766 A59 1.88228 0.00001 0.00001 0.00006 0.00007 1.88235 A60 1.88233 0.00000 0.00001 0.00001 0.00002 1.88235 D1 3.11880 0.00015 0.00007 -0.00012 -0.00005 3.11875 D2 0.01068 -0.00015 -0.00008 0.00000 -0.00009 0.01060 D3 -0.03812 0.00015 0.00007 -0.00010 -0.00003 -0.03815 D4 3.13694 -0.00015 -0.00008 0.00001 -0.00007 3.13687 D5 2.09467 0.00000 -0.00013 0.00029 0.00016 2.09483 D6 -2.11565 0.00000 -0.00013 0.00026 0.00013 -2.11552 D7 -0.00994 0.00000 -0.00012 0.00023 0.00011 -0.00983 D8 -1.03211 0.00000 -0.00013 0.00027 0.00014 -1.03197 D9 1.04076 0.00000 -0.00013 0.00024 0.00011 1.04087 D10 -3.13671 0.00000 -0.00012 0.00022 0.00009 -3.13662 D11 2.44346 -0.00059 0.00000 0.00000 0.00000 2.44346 D12 0.34597 -0.00031 0.00007 -0.00001 0.00006 0.34603 D13 -1.86901 -0.00030 0.00008 0.00005 0.00013 -1.86888 D14 -0.73091 -0.00029 0.00015 -0.00012 0.00003 -0.73088 D15 -2.82840 -0.00001 0.00022 -0.00012 0.00009 -2.82831 D16 1.23980 0.00000 0.00023 -0.00006 0.00017 1.23997 D17 0.94487 -0.00006 0.00006 0.00046 0.00051 0.94538 D18 3.04351 -0.00007 0.00006 0.00041 0.00047 3.04397 D19 -1.14673 -0.00007 0.00006 0.00040 0.00046 -1.14627 D20 -1.14498 0.00010 0.00010 0.00038 0.00048 -1.14450 D21 0.95366 0.00010 0.00010 0.00033 0.00043 0.95409 D22 3.04661 0.00010 0.00010 0.00032 0.00042 3.04703 D23 -3.14083 -0.00003 0.00007 0.00042 0.00049 -3.14034 D24 -1.04219 -0.00003 0.00007 0.00037 0.00044 -1.04175 D25 1.05077 -0.00003 0.00007 0.00036 0.00043 1.05119 D26 1.19088 -0.00006 -0.00006 -0.00025 -0.00032 1.19056 D27 -0.91271 -0.00006 -0.00009 -0.00025 -0.00034 -0.91305 D28 -2.98434 -0.00006 -0.00007 -0.00023 -0.00031 -2.98464 D29 -3.08754 0.00009 -0.00002 -0.00018 -0.00021 -3.08774 D30 1.09207 0.00009 -0.00005 -0.00018 -0.00023 1.09184 D31 -0.97957 0.00009 -0.00003 -0.00016 -0.00019 -0.97976 D32 -1.05088 -0.00004 -0.00005 -0.00028 -0.00033 -1.05120 D33 3.12872 -0.00004 -0.00007 -0.00028 -0.00035 3.12837 D34 1.05709 -0.00003 -0.00006 -0.00025 -0.00031 1.05678 D35 -3.06787 0.00000 -0.00019 0.00020 0.00001 -3.06786 D36 -0.98547 0.00000 -0.00019 0.00021 0.00002 -0.98545 D37 1.10296 0.00000 -0.00017 0.00023 0.00006 1.10302 D38 -0.96494 0.00000 -0.00015 0.00025 0.00010 -0.96484 D39 1.11746 0.00000 -0.00015 0.00025 0.00010 1.11756 D40 -3.07729 0.00000 -0.00013 0.00028 0.00015 -3.07715 D41 1.12401 0.00000 -0.00017 0.00019 0.00002 1.12403 D42 -3.07678 0.00000 -0.00017 0.00020 0.00002 -3.07676 D43 -0.98835 0.00000 -0.00015 0.00022 0.00007 -0.98828 D44 -3.09332 0.00000 -0.00017 -0.00009 -0.00026 -3.09358 D45 -1.00628 0.00000 -0.00016 0.00002 -0.00014 -1.00641 D46 1.09815 0.00000 -0.00017 -0.00001 -0.00017 1.09798 D47 1.08065 0.00000 -0.00021 -0.00012 -0.00032 1.08033 D48 -3.11549 0.00000 -0.00019 -0.00001 -0.00020 -3.11569 D49 -1.01106 0.00000 -0.00021 -0.00003 -0.00024 -1.01130 D50 -1.02343 0.00000 -0.00019 -0.00009 -0.00028 -1.02371 D51 1.06361 0.00000 -0.00017 0.00002 -0.00016 1.06345 D52 -3.11515 0.00000 -0.00019 -0.00001 -0.00019 -3.11534 D53 1.08025 0.00000 0.00012 0.00007 0.00018 1.08044 D54 -2.05931 0.00000 0.00013 0.00012 0.00024 -2.05907 D55 -3.09624 0.00000 0.00012 0.00009 0.00021 -3.09603 D56 0.04738 0.00000 0.00013 0.00014 0.00027 0.04766 D57 -0.99916 0.00000 0.00011 0.00004 0.00015 -0.99901 D58 2.14447 0.00000 0.00012 0.00009 0.00021 2.14467 D59 -3.13912 0.00000 0.00002 0.00003 0.00004 -3.13907 D60 0.00420 0.00000 0.00000 0.00009 0.00008 0.00428 D61 0.00055 0.00000 0.00001 -0.00002 -0.00001 0.00054 D62 -3.13932 0.00000 -0.00001 0.00004 0.00003 -3.13930 D63 3.14026 0.00000 0.00000 -0.00006 -0.00007 3.14019 D64 -0.00344 0.00000 -0.00002 -0.00008 -0.00009 -0.00353 D65 0.00063 0.00000 0.00001 -0.00002 -0.00001 0.00062 D66 3.14012 0.00000 -0.00001 -0.00003 -0.00003 3.14009 D67 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D68 -3.14139 0.00000 -0.00001 0.00005 0.00004 -3.14135 D69 3.13900 0.00000 0.00002 -0.00005 -0.00004 3.13896 D70 -0.00149 0.00000 0.00001 -0.00001 0.00000 -0.00149 D71 0.00007 0.00000 -0.00002 0.00005 0.00003 0.00010 D72 -3.14089 0.00000 0.00000 -0.00001 -0.00001 -3.14090 D73 3.14055 0.00000 -0.00001 0.00001 0.00000 3.14055 D74 -0.00041 0.00000 0.00001 -0.00006 -0.00005 -0.00046 D75 0.00109 0.00000 0.00003 -0.00009 -0.00006 0.00103 D76 -3.14053 0.00000 0.00001 -0.00004 -0.00003 -3.14056 D77 -3.14114 0.00000 0.00001 -0.00002 -0.00001 -3.14115 D78 0.00043 0.00000 -0.00001 0.00002 0.00002 0.00045 D79 -0.00145 0.00000 -0.00002 0.00007 0.00004 -0.00141 D80 -3.14097 0.00000 -0.00001 0.00008 0.00007 -3.14090 D81 3.14016 0.00000 -0.00001 0.00002 0.00002 3.14018 D82 0.00064 0.00000 0.00001 0.00003 0.00004 0.00068 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001675 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.969958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3394 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5068 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5381 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9279 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.095 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8918 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8956 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8961 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.096 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0968 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0961 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6769 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.525 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7928 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.3047 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.5468 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.1235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3841 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.5934 -DE/DX = 0.0 ! ! A9 A(2,3,9) 109.8926 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 108.1711 -DE/DX = -0.0002 ! ! A11 A(4,3,9) 104.3432 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 111.8314 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9982 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9233 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.9857 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1344 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2531 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.3548 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0977 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.5044 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6344 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5668 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.2161 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.7957 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.407 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9106 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4472 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7135 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7089 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4554 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5932 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8151 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.4308 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3541 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7675 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6864 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4751 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.301 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2238 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6285 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8675 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5039 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.957 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9719 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0711 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6043 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1794 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2163 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0468 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0703 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.883 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5395 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7908 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6695 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.42 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.5061 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5442 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4352 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8466 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8495 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.6943 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) 0.6121 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) -2.1843 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) 179.7335 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 120.0155 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.2177 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.5695 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.1354 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.6314 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.7203 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 139.9999 -DE/DX = -0.0006 ! ! D12 D(1,2,3,5) 19.8226 -DE/DX = -0.0003 ! ! D13 D(1,2,3,9) -107.0864 -DE/DX = -0.0003 ! ! D14 D(34,2,3,4) -41.8781 -DE/DX = -0.0003 ! ! D15 D(34,2,3,5) -162.0554 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 71.0356 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 54.1369 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 174.38 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -65.7026 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -65.6026 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 54.6405 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 174.558 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -179.9561 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -59.713 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 60.2044 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 68.2323 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -52.2942 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -170.9899 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -176.9027 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 62.5708 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -56.125 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -60.2108 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 179.2627 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 60.567 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -175.776 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.4632 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 63.1952 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.2871 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.0256 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.316 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.4008 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.2864 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.6281 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.2339 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.6555 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.9194 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.917 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.5046 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -57.9297 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.6382 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.9403 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.4849 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.8939 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.9899 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.4014 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.7149 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.2474 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.8689 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.858 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.2404 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0315 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8701 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9234 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.1968 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.036 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9158 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0516 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9881 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8512 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0853 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0039 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.96 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9403 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0235 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0623 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.939 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9739 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0248 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0834 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9645 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.918 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0368 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01095775 RMS(Int)= 0.00513363 Iteration 2 RMS(Cart)= 0.00010984 RMS(Int)= 0.00513343 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00513343 Iteration 1 RMS(Cart)= 0.00671979 RMS(Int)= 0.00312649 Iteration 2 RMS(Cart)= 0.00411005 RMS(Int)= 0.00347887 Iteration 3 RMS(Cart)= 0.00250988 RMS(Int)= 0.00397506 Iteration 4 RMS(Cart)= 0.00153126 RMS(Int)= 0.00434746 Iteration 5 RMS(Cart)= 0.00093367 RMS(Int)= 0.00459373 Iteration 6 RMS(Cart)= 0.00056911 RMS(Int)= 0.00474977 Iteration 7 RMS(Cart)= 0.00034682 RMS(Int)= 0.00484683 Iteration 8 RMS(Cart)= 0.00021132 RMS(Int)= 0.00490665 Iteration 9 RMS(Cart)= 0.00012876 RMS(Int)= 0.00494334 Iteration 10 RMS(Cart)= 0.00007844 RMS(Int)= 0.00496578 Iteration 11 RMS(Cart)= 0.00004779 RMS(Int)= 0.00497949 Iteration 12 RMS(Cart)= 0.00002912 RMS(Int)= 0.00498785 Iteration 13 RMS(Cart)= 0.00001774 RMS(Int)= 0.00499295 Iteration 14 RMS(Cart)= 0.00001081 RMS(Int)= 0.00499606 Iteration 15 RMS(Cart)= 0.00000658 RMS(Int)= 0.00499795 Iteration 16 RMS(Cart)= 0.00000401 RMS(Int)= 0.00499910 Iteration 17 RMS(Cart)= 0.00000244 RMS(Int)= 0.00499981 Iteration 18 RMS(Cart)= 0.00000149 RMS(Int)= 0.00500023 Iteration 19 RMS(Cart)= 0.00000091 RMS(Int)= 0.00500050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546651 -0.361516 0.613499 2 6 0 0.553090 0.374990 0.819520 3 6 0 1.553084 0.228840 1.937191 4 1 0 2.545688 0.471765 1.523521 5 6 0 1.590158 -1.157499 2.602430 6 1 0 1.752437 -1.946893 1.857624 7 1 0 2.396242 -1.215182 3.341295 8 1 0 0.652945 -1.388525 3.122192 9 14 0 1.279246 1.637898 3.224160 10 6 0 -0.362861 1.382580 4.128191 11 1 0 -0.575920 2.212111 4.812649 12 1 0 -1.183349 1.328893 3.403618 13 1 0 -0.379043 0.455537 4.712598 14 6 0 1.260983 3.312100 2.335486 15 1 0 1.155011 4.130610 3.057155 16 1 0 2.188135 3.486888 1.776291 17 1 0 0.427138 3.380554 1.627370 18 6 0 2.717481 1.617823 4.459715 19 6 0 4.037588 1.844115 4.023156 20 6 0 5.113870 1.831822 4.910653 21 6 0 4.895012 1.591899 6.268971 22 6 0 3.597363 1.365617 6.728538 23 6 0 2.525823 1.378429 5.832458 24 1 0 1.523595 1.199999 6.215083 25 1 0 3.418183 1.178999 7.784639 26 1 0 5.730976 1.582143 6.963812 27 1 0 6.121996 2.010069 4.544413 28 1 0 4.234980 2.036069 2.969503 29 6 0 -1.536908 -0.128835 -0.493531 30 1 0 -1.617311 -1.005823 -1.150925 31 1 0 -2.545639 0.057690 -0.099147 32 1 0 -1.254043 0.730151 -1.112421 33 1 0 -0.759229 -1.204877 1.270329 34 1 0 0.723804 1.222189 0.151375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339521 0.000000 3 C 2.551386 1.506830 0.000000 4 H 3.329423 2.115522 1.102451 0.000000 5 C 3.025787 2.569592 1.538134 2.175220 0.000000 6 H 3.057299 2.811981 2.186296 2.567251 1.097367 7 H 4.102467 3.505026 2.183489 2.484437 1.094998 8 H 2.964341 2.902113 2.197806 3.098210 1.096309 9 Si 3.761265 2.811501 1.927880 2.419900 2.880531 10 C 3.927939 3.577920 3.130885 4.009183 3.548835 11 H 4.925168 4.538145 4.090756 4.857119 4.575067 12 H 3.323798 3.256181 3.293720 4.263232 3.810038 13 H 4.183094 4.003925 3.389305 4.327185 3.306425 14 C 4.441648 3.380219 3.122572 3.221376 4.489648 15 H 5.389462 4.412936 4.078797 4.203946 5.325432 16 H 4.862238 3.643171 3.323259 3.046754 4.755041 17 H 3.997410 3.114787 3.361107 3.600013 4.785110 18 C 5.419015 4.413643 3.106158 3.156612 3.524596 19 C 6.124199 4.956142 3.623965 3.218274 4.125295 20 C 7.437591 6.297654 4.908179 4.462956 5.165315 21 C 8.087762 7.073166 5.638327 5.412331 5.650201 22 C 7.586142 6.720524 5.331824 5.384904 5.236387 23 C 6.301193 5.479792 4.176228 4.403337 4.211826 24 H 6.172681 5.543882 4.386841 4.856516 4.314335 25 H 8.337766 7.574171 6.210800 6.361055 5.971280 26 H 9.138539 8.125273 6.674813 6.401232 6.608605 27 H 8.096132 6.896451 5.553858 4.927692 5.860234 28 H 5.844926 4.575798 3.394747 2.718753 4.162776 29 C 1.503417 2.519133 3.947707 4.593126 4.519034 30 H 2.162091 3.240360 4.594808 5.163960 4.939488 31 H 2.163226 3.247575 4.579901 5.359675 5.087241 32 H 2.161236 2.669131 4.175094 4.631729 5.045079 33 H 1.089895 2.102710 2.801257 3.714527 2.701177 34 H 2.082244 1.092386 2.205354 2.401080 3.524366 6 7 8 9 10 6 H 0.000000 7 H 1.775152 0.000000 8 H 1.766293 1.765541 0.000000 9 Si 3.865496 3.066181 3.092230 0.000000 10 C 4.551412 3.870429 3.118159 1.891818 0.000000 11 H 5.608096 4.769169 4.163212 2.508916 1.096357 12 H 4.662587 4.392001 3.291738 2.488386 1.095942 13 H 4.297179 3.517667 2.644798 2.522568 1.095993 14 C 5.303479 4.774595 4.804633 1.895529 3.094142 15 H 6.223490 5.495351 5.542305 2.501387 3.317035 16 H 5.451828 4.960042 5.285632 2.518167 4.057971 17 H 5.494645 5.285423 5.002959 2.512504 3.296985 18 C 4.517675 3.062675 3.884508 1.896185 3.107049 19 C 4.927797 3.538114 4.766288 2.879126 4.425833 20 C 5.907529 4.374085 5.785246 4.193590 5.550554 21 C 6.469839 4.763911 6.064675 4.727235 5.680844 22 C 6.172704 4.424549 5.409309 4.210518 4.737665 23 C 5.239770 3.598541 4.302237 2.902498 3.353958 24 H 5.379846 3.853993 4.126071 3.032669 2.819073 25 H 6.904738 5.149735 5.998093 5.058023 5.263777 26 H 7.372653 5.662871 7.026329 5.814293 6.724242 27 H 6.478382 5.072572 6.594215 5.033270 6.528427 28 H 4.823202 3.753641 4.958037 2.993284 4.786413 29 C 4.433177 5.599617 4.410865 4.987314 5.002307 30 H 4.614346 6.027643 4.853871 5.875430 5.928506 31 H 5.130376 6.154594 4.764400 5.307653 4.938647 32 H 5.002665 6.078198 5.104639 5.103675 5.355734 33 H 2.684021 3.774388 2.336099 4.006771 3.875489 34 H 3.743321 4.348956 3.955579 3.150134 4.125728 11 12 13 14 15 11 H 0.000000 12 H 1.770427 0.000000 13 H 1.770402 1.767226 0.000000 14 C 3.274222 3.323970 4.062057 0.000000 15 H 3.123862 3.665730 4.312768 1.096355 0.000000 16 H 4.299363 4.321115 4.939776 1.096749 1.767013 17 H 3.537992 3.155636 4.327157 1.096089 1.771064 18 C 3.365149 4.051579 3.317126 3.082906 3.274535 19 C 4.695016 5.282751 4.680824 3.565494 3.804006 20 C 5.703326 6.494540 5.666170 4.864920 4.938870 21 C 5.695317 6.725020 5.615094 5.624729 5.545126 22 C 4.669419 5.823371 4.550173 5.342881 5.204740 23 C 3.369843 4.433923 3.247162 4.191387 4.141972 24 H 2.720139 3.904932 2.536084 4.425067 4.323984 25 H 5.084575 6.355305 4.937587 6.236738 6.015235 26 H 6.693377 7.781196 6.608294 6.662957 6.534226 27 H 6.706329 7.425192 6.686432 5.495825 5.601747 28 H 5.154894 5.481500 5.179350 3.297710 3.725720 29 C 5.878697 4.175852 5.365250 5.260377 6.164144 30 H 6.855933 5.136447 6.168450 6.251728 7.195599 31 H 5.713761 3.967512 5.292004 5.568572 6.343952 32 H 6.145121 4.556105 5.896768 4.987974 5.895085 33 H 4.925185 3.339280 3.840668 5.061512 5.943440 34 H 4.939302 3.771697 4.754869 3.070282 4.133813 16 17 18 19 20 16 H 0.000000 17 H 1.770478 0.000000 18 C 3.312759 4.046611 0.000000 19 C 3.341793 4.597367 1.408713 0.000000 20 C 4.596019 5.928235 2.447819 1.395057 0.000000 21 C 5.576948 6.686228 2.831206 2.417121 1.396599 22 C 5.568704 6.334999 2.446500 2.782418 2.412850 23 C 4.583898 5.108400 1.406580 2.403304 2.784471 24 H 5.037296 5.196552 2.163621 3.396997 3.871796 25 H 6.552832 7.190629 3.426174 3.869727 3.400194 26 H 6.564309 7.735799 3.918281 3.403476 2.158384 27 H 5.031775 6.543605 3.428083 2.154996 1.087301 28 H 2.778166 4.255422 2.167594 1.089034 2.140614 29 C 5.665818 4.546593 6.759089 7.440967 8.791031 30 H 6.575292 5.580232 7.559975 8.177478 9.492300 31 H 6.138834 4.781181 7.135661 7.970167 9.322752 32 H 5.271892 4.166229 6.899975 7.457642 8.834105 33 H 5.563777 4.749855 5.497939 6.315367 7.547635 34 H 3.148568 2.631560 4.763724 5.134067 6.503465 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418507 1.396898 0.000000 24 H 3.394546 2.142797 1.087519 0.000000 25 H 2.156098 1.087327 2.155710 2.460367 0.000000 26 H 1.087076 2.157439 3.405065 4.290534 2.487025 27 H 2.157419 3.399926 3.871756 4.959097 4.301203 28 H 3.394027 3.871228 3.398562 4.310964 4.958554 29 C 9.490098 8.986234 7.667839 7.492528 9.736090 30 H 10.208495 9.741791 8.462733 8.305963 10.486846 31 H 9.913123 9.277091 7.915049 7.598226 9.948798 32 H 9.645644 9.242326 7.933410 7.850372 10.059266 33 H 8.048529 7.441732 6.186926 5.953596 8.097522 34 H 7.413545 7.178927 5.962079 6.116266 8.094953 26 27 28 29 30 26 H 0.000000 27 H 2.487873 0.000000 28 H 4.289354 2.458017 0.000000 29 C 10.552798 9.413533 7.070651 0.000000 30 H 11.249171 10.071214 7.776911 1.098972 0.000000 31 H 10.986887 10.025085 7.701129 1.099030 1.760423 32 H 10.711765 9.383172 6.963971 1.095853 1.773992 33 H 9.072265 8.270838 6.191369 2.207680 2.576509 34 H 8.462307 7.004286 4.575216 2.711455 3.484371 31 32 33 34 31 H 0.000000 32 H 1.774020 0.000000 33 H 2.580852 3.109127 0.000000 34 H 3.479666 2.398158 3.056484 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2950665 0.2966356 0.2921705 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4374509914 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005237 -0.008583 -0.003380 Rot= 1.000000 0.000143 0.000187 -0.000337 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942994273 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000601316 -0.000942360 -0.000826840 2 6 -0.002071954 0.001384039 0.002378739 3 6 -0.000507598 0.004143523 0.000098056 4 1 0.000721818 -0.004222142 -0.000433428 5 6 0.001169335 0.000506011 -0.001433179 6 1 -0.000027957 -0.000097463 0.000041126 7 1 0.000011258 -0.000024086 -0.000021708 8 1 0.000048042 0.000361028 -0.000156105 9 14 -0.001125640 -0.000192725 0.000894528 10 6 -0.000021687 0.000215564 0.000186215 11 1 -0.000072823 -0.000021819 0.000049095 12 1 0.000055502 0.000021744 -0.000006248 13 1 0.000027540 -0.000006671 0.000029578 14 6 0.000066006 -0.000028974 -0.000078849 15 1 0.000037725 -0.000046342 0.000024884 16 1 0.000019762 0.000059122 -0.000025113 17 1 0.000025313 -0.000004334 0.000060671 18 6 0.000043334 0.000009029 -0.000067445 19 6 0.000007743 -0.000010633 0.000035826 20 6 0.000016519 0.000000868 -0.000012782 21 6 0.000007805 0.000004796 -0.000010778 22 6 -0.000004881 -0.000004589 -0.000013108 23 6 -0.000006662 -0.000024336 0.000024853 24 1 0.000010359 0.000005771 -0.000015689 25 1 0.000002275 0.000002628 -0.000003550 26 1 0.000001578 0.000004339 -0.000008100 27 1 0.000000080 0.000000587 -0.000002449 28 1 0.000024192 0.000021535 0.000001206 29 6 0.000047996 -0.000175898 -0.000068495 30 1 -0.000037243 0.000067337 -0.000026183 31 1 0.000034866 -0.000020444 0.000012304 32 1 -0.000015332 -0.000015201 0.000011420 33 1 0.000129460 -0.000258486 -0.000071597 34 1 0.000781953 -0.000711418 -0.000566851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222142 RMS 0.000750355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446021 RMS 0.000388866 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 30 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00094 0.00117 0.00181 0.00252 0.00261 Eigenvalues --- 0.00344 0.01243 0.01255 0.01955 0.02013 Eigenvalues --- 0.02089 0.02135 0.02146 0.02393 0.02459 Eigenvalues --- 0.02540 0.02641 0.02738 0.02791 0.03023 Eigenvalues --- 0.03191 0.03417 0.03601 0.03996 0.04338 Eigenvalues --- 0.05162 0.05242 0.05365 0.05396 0.05517 Eigenvalues --- 0.07118 0.07137 0.08209 0.08829 0.11952 Eigenvalues --- 0.12078 0.12499 0.12949 0.13438 0.14030 Eigenvalues --- 0.14296 0.14517 0.14946 0.15206 0.15474 Eigenvalues --- 0.15829 0.15909 0.16002 0.16008 0.16053 Eigenvalues --- 0.16128 0.16225 0.16585 0.16691 0.17016 Eigenvalues --- 0.17414 0.18186 0.18901 0.19563 0.19748 Eigenvalues --- 0.19883 0.20706 0.21976 0.22017 0.23489 Eigenvalues --- 0.27845 0.32200 0.32953 0.33635 0.33810 Eigenvalues --- 0.33850 0.33946 0.33970 0.34019 0.34073 Eigenvalues --- 0.34094 0.34140 0.34206 0.34442 0.34523 Eigenvalues --- 0.34576 0.34943 0.35124 0.35128 0.35139 Eigenvalues --- 0.35153 0.35369 0.36336 0.41028 0.41361 Eigenvalues --- 0.43090 0.45588 0.45842 0.46375 0.59674 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.01433429D-04 EMin= 9.40278845D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02024391 RMS(Int)= 0.00033593 Iteration 2 RMS(Cart)= 0.00038934 RMS(Int)= 0.00003775 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003775 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000240 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00025 0.00000 0.00018 0.00018 2.53151 R2 2.84105 0.00001 0.00000 0.00013 0.00013 2.84118 R3 2.05960 0.00013 0.00000 0.00026 0.00026 2.05986 R4 2.84750 -0.00034 0.00000 0.00094 0.00094 2.84844 R5 2.06431 -0.00008 0.00000 -0.00025 -0.00025 2.06406 R6 2.08333 -0.00012 0.00000 -0.00143 -0.00143 2.08190 R7 2.90665 -0.00132 0.00000 0.00026 0.00026 2.90691 R8 3.64317 0.00085 0.00000 0.00133 0.00133 3.64450 R9 2.07372 0.00004 0.00000 -0.00039 -0.00039 2.07334 R10 2.06925 -0.00001 0.00000 0.00017 0.00017 2.06941 R11 2.07172 -0.00019 0.00000 -0.00021 -0.00021 2.07152 R12 3.57502 0.00010 0.00000 0.00030 0.00030 3.57531 R13 3.58203 -0.00001 0.00000 -0.00078 -0.00078 3.58125 R14 3.58327 0.00003 0.00000 0.00084 0.00084 3.58411 R15 2.07182 0.00003 0.00000 -0.00012 -0.00012 2.07170 R16 2.07103 -0.00004 0.00000 -0.00035 -0.00035 2.07068 R17 2.07113 0.00002 0.00000 -0.00023 -0.00023 2.07089 R18 2.07181 -0.00002 0.00000 -0.00003 -0.00003 2.07178 R19 2.07256 0.00004 0.00000 -0.00009 -0.00009 2.07246 R20 2.07131 -0.00006 0.00000 0.00012 0.00012 2.07143 R21 2.66208 0.00003 0.00000 0.00014 0.00014 2.66222 R22 2.65805 0.00000 0.00000 -0.00002 -0.00002 2.65803 R23 2.63628 0.00000 0.00000 -0.00010 -0.00010 2.63617 R24 2.05798 0.00000 0.00000 0.00003 0.00003 2.05801 R25 2.63919 -0.00001 0.00000 0.00007 0.00007 2.63926 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63635 0.00000 0.00000 -0.00004 -0.00004 2.63632 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63975 -0.00002 0.00000 0.00002 0.00002 2.63977 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05511 -0.00001 0.00000 0.00003 0.00003 2.05514 R32 2.07676 -0.00003 0.00000 -0.00019 -0.00019 2.07657 R33 2.07687 -0.00004 0.00000 -0.00017 -0.00017 2.07669 R34 2.07086 -0.00002 0.00000 -0.00015 -0.00015 2.07071 A1 2.17599 0.00009 0.00000 -0.00036 -0.00037 2.17562 A2 2.08621 -0.00007 0.00000 0.00042 0.00042 2.08664 A3 2.02089 -0.00003 0.00000 -0.00011 -0.00012 2.02077 A4 2.22131 -0.00010 0.00000 0.00094 0.00084 2.22215 A5 2.04952 0.00029 0.00000 0.00090 0.00080 2.05033 A6 2.00996 -0.00012 0.00000 -0.00016 -0.00026 2.00970 A7 1.87321 0.00040 0.00000 0.00309 0.00269 1.87590 A8 2.00889 -0.00063 0.00000 -0.00663 -0.00667 2.00222 A9 1.90710 0.00063 0.00000 0.00708 0.00703 1.91413 A10 1.91685 -0.00167 0.00000 -0.02573 -0.02574 1.89110 A11 1.78987 0.00150 0.00000 0.02775 0.02770 1.81757 A12 1.95354 0.00001 0.00000 -0.00171 -0.00164 1.95190 A13 1.93733 0.00024 0.00000 -0.00023 -0.00023 1.93710 A14 1.93591 0.00009 0.00000 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2.09225 A52 2.12126 0.00001 0.00000 0.00006 0.00006 2.12132 A53 2.09078 -0.00002 0.00000 0.00028 0.00028 2.09106 A54 2.07114 0.00001 0.00000 -0.00034 -0.00034 2.07080 A55 1.94460 0.00011 0.00000 0.00013 0.00013 1.94473 A56 1.94613 -0.00005 0.00000 -0.00040 -0.00040 1.94573 A57 1.94674 -0.00001 0.00000 -0.00033 -0.00033 1.94641 A58 1.85766 -0.00002 0.00000 0.00000 0.00000 1.85766 A59 1.88239 -0.00005 0.00000 0.00052 0.00052 1.88291 A60 1.88235 0.00001 0.00000 0.00013 0.00013 1.88249 D1 3.09637 0.00062 0.00000 0.01396 0.01396 3.11033 D2 0.03297 -0.00060 0.00000 -0.01348 -0.01348 0.01949 D3 -0.06054 0.00047 0.00000 0.00955 0.00955 -0.05099 D4 -3.12394 -0.00076 0.00000 -0.01789 -0.01789 3.14136 D5 2.09483 -0.00008 0.00000 -0.00467 -0.00467 2.09016 D6 -2.11551 -0.00007 0.00000 -0.00485 -0.00485 -2.12036 D7 -0.00983 -0.00010 0.00000 -0.00519 -0.00519 -0.01502 D8 -1.03196 0.00007 0.00000 -0.00041 -0.00041 -1.03237 D9 1.04088 0.00008 0.00000 -0.00059 -0.00059 1.04029 D10 -3.13662 0.00005 0.00000 -0.00093 -0.00093 -3.13755 D11 2.53072 -0.00245 0.00000 0.00000 0.00000 2.53072 D12 0.39125 -0.00017 0.00000 0.03534 0.03537 0.42662 D13 -1.82385 -0.00022 0.00000 0.03689 0.03692 -1.78693 D14 -0.68754 -0.00123 0.00000 0.02695 0.02693 -0.66062 D15 -2.82701 0.00105 0.00000 0.06229 0.06230 -2.76472 D16 1.24107 0.00100 0.00000 0.06384 0.06385 1.30492 D17 0.95611 -0.00059 0.00000 -0.01263 -0.01257 0.94354 D18 3.05470 -0.00047 0.00000 -0.01210 -0.01204 3.04266 D19 -1.13555 -0.00055 0.00000 -0.01305 -0.01298 -1.14853 D20 -1.15980 0.00061 0.00000 0.00773 0.00765 -1.15216 D21 0.93879 0.00073 0.00000 0.00826 0.00818 0.94697 D22 3.03173 0.00065 0.00000 0.00731 0.00723 3.03896 D23 -3.13580 -0.00024 0.00000 -0.00983 -0.00981 3.13758 D24 -1.03720 -0.00011 0.00000 -0.00929 -0.00928 -1.04648 D25 1.05574 -0.00020 0.00000 -0.01024 -0.01022 1.04551 D26 1.19917 -0.00058 0.00000 -0.00964 -0.00970 1.18947 D27 -0.90443 -0.00065 0.00000 -0.00984 -0.00990 -0.91433 D28 -2.97603 -0.00058 0.00000 -0.00965 -0.00971 -2.98574 D29 -3.10055 0.00085 0.00000 0.00995 0.01001 -3.09054 D30 1.07903 0.00077 0.00000 0.00975 0.00981 1.08885 D31 -0.99256 0.00084 0.00000 0.00994 0.01000 -0.98257 D32 -1.04698 -0.00025 0.00000 -0.00518 -0.00518 -1.05216 D33 3.13260 -0.00033 0.00000 -0.00537 -0.00537 3.12722 D34 1.06100 -0.00026 0.00000 -0.00519 -0.00519 1.05581 D35 -3.06786 -0.00002 0.00000 -0.00163 -0.00163 -3.06949 D36 -0.98545 -0.00001 0.00000 -0.00225 -0.00225 -0.98770 D37 1.10302 -0.00003 0.00000 -0.00077 -0.00077 1.10225 D38 -0.96484 0.00002 0.00000 -0.00181 -0.00181 -0.96666 D39 1.11756 0.00003 0.00000 -0.00244 -0.00244 1.11512 D40 -3.07715 0.00001 0.00000 -0.00096 -0.00096 -3.07811 D41 1.12402 0.00000 0.00000 -0.00218 -0.00218 1.12185 D42 -3.07676 0.00001 0.00000 -0.00280 -0.00280 -3.07956 D43 -0.98828 -0.00001 0.00000 -0.00132 -0.00132 -0.98960 D44 -3.09358 0.00016 0.00000 -0.00787 -0.00787 -3.10144 D45 -1.00642 0.00014 0.00000 -0.00625 -0.00625 -1.01267 D46 1.09798 0.00018 0.00000 -0.00751 -0.00751 1.09046 D47 1.08033 -0.00011 0.00000 -0.00886 -0.00886 1.07147 D48 -3.11569 -0.00013 0.00000 -0.00724 -0.00724 -3.12294 D49 -1.01130 -0.00009 0.00000 -0.00851 -0.00851 -1.01981 D50 -1.02371 -0.00001 0.00000 -0.00800 -0.00800 -1.03171 D51 1.06345 -0.00003 0.00000 -0.00639 -0.00639 1.05706 D52 -3.11534 0.00000 0.00000 -0.00765 -0.00765 -3.12299 D53 1.08044 -0.00011 0.00000 0.00577 0.00577 1.08620 D54 -2.05907 -0.00011 0.00000 0.00667 0.00667 -2.05240 D55 -3.09603 0.00011 0.00000 0.00695 0.00695 -3.08908 D56 0.04766 0.00011 0.00000 0.00785 0.00785 0.05551 D57 -0.99901 0.00004 0.00000 0.00647 0.00647 -0.99254 D58 2.14467 0.00004 0.00000 0.00737 0.00737 2.15204 D59 -3.13907 0.00000 0.00000 0.00060 0.00060 -3.13847 D60 0.00428 0.00001 0.00000 0.00108 0.00108 0.00536 D61 0.00054 0.00000 0.00000 -0.00025 -0.00025 0.00028 D62 -3.13930 0.00001 0.00000 0.00022 0.00022 -3.13908 D63 3.14019 0.00000 0.00000 -0.00092 -0.00092 3.13927 D64 -0.00353 0.00000 0.00000 -0.00115 -0.00115 -0.00468 D65 0.00062 0.00000 0.00000 -0.00005 -0.00005 0.00057 D66 3.14009 0.00000 0.00000 -0.00028 -0.00028 3.13981 D67 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 D68 -3.14135 0.00000 0.00000 0.00051 0.00051 -3.14084 D69 3.13896 -0.00001 0.00000 -0.00046 -0.00046 3.13850 D70 -0.00149 -0.00001 0.00000 0.00004 0.00004 -0.00145 D71 0.00010 0.00000 0.00000 0.00055 0.00055 0.00065 D72 -3.14090 0.00000 0.00000 0.00003 0.00003 -3.14087 D73 3.14055 0.00000 0.00000 0.00004 0.00004 3.14059 D74 -0.00046 0.00000 0.00000 -0.00047 -0.00047 -0.00093 D75 0.00103 0.00000 0.00000 -0.00084 -0.00084 0.00019 D76 -3.14056 0.00000 0.00000 -0.00035 -0.00035 -3.14091 D77 -3.14115 0.00000 0.00000 -0.00033 -0.00033 -3.14148 D78 0.00045 0.00000 0.00000 0.00016 0.00016 0.00061 D79 -0.00141 0.00000 0.00000 0.00060 0.00060 -0.00081 D80 -3.14090 0.00000 0.00000 0.00083 0.00083 -3.14008 D81 3.14018 0.00000 0.00000 0.00011 0.00011 3.14028 D82 0.00068 0.00000 0.00000 0.00034 0.00034 0.00102 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.086334 0.001800 NO RMS Displacement 0.020277 0.001200 NO Predicted change in Energy=-1.528920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560821 -0.349506 0.631289 2 6 0 0.552681 0.372672 0.813340 3 6 0 1.556216 0.238992 1.930072 4 1 0 2.551183 0.453188 1.508296 5 6 0 1.599683 -1.148340 2.593172 6 1 0 1.753104 -1.936582 1.845575 7 1 0 2.413733 -1.206857 3.323318 8 1 0 0.668763 -1.380086 3.123583 9 14 0 1.280121 1.643488 3.222588 10 6 0 -0.362928 1.386126 4.124655 11 1 0 -0.573467 2.213543 4.812344 12 1 0 -1.182979 1.337646 3.399500 13 1 0 -0.380451 0.456904 4.705320 14 6 0 1.263205 3.320154 2.339431 15 1 0 1.148052 4.136403 3.062229 16 1 0 2.193626 3.499788 1.787343 17 1 0 0.434507 3.386627 1.625014 18 6 0 2.716831 1.619236 4.460522 19 6 0 4.036786 1.854509 4.028034 20 6 0 5.111644 1.838656 4.917112 21 6 0 4.891585 1.585998 6.272964 22 6 0 3.594231 1.349977 6.728386 23 6 0 2.524034 1.366795 5.830754 24 1 0 1.521996 1.181318 6.210555 25 1 0 3.414037 1.153087 7.782443 26 1 0 5.726566 1.573493 6.968934 27 1 0 6.119633 2.024492 4.554280 28 1 0 4.235093 2.056884 2.976488 29 6 0 -1.542990 -0.138956 -0.487407 30 1 0 -1.635387 -1.036471 -1.114665 31 1 0 -2.549806 0.077189 -0.103648 32 1 0 -1.243738 0.693841 -1.133640 33 1 0 -0.790031 -1.166072 1.316015 34 1 0 0.749164 1.182492 0.107218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339616 0.000000 3 C 2.552452 1.507329 0.000000 4 H 3.331370 2.117417 1.101696 0.000000 5 C 3.025706 2.564662 1.538272 2.155736 0.000000 6 H 3.057377 2.799853 2.186098 2.541985 1.097163 7 H 4.102443 3.501202 2.183334 2.463523 1.095087 8 H 2.964035 2.902216 2.198512 3.084404 1.096200 9 Si 3.751789 2.819329 1.928584 2.443605 2.879686 10 C 3.905789 3.581932 3.132926 4.025884 3.552576 11 H 4.904142 4.544123 4.091687 4.876374 4.577069 12 H 3.300994 3.260662 3.296885 4.278187 3.817525 13 H 4.156989 4.003166 3.391190 4.337678 3.310424 14 C 4.439732 3.394326 3.122017 3.251024 4.488322 15 H 5.380808 4.424663 4.078994 4.236691 5.324706 16 H 4.872422 3.663364 3.325576 3.080176 4.754705 17 H 3.992100 3.123573 3.355429 3.619255 4.781307 18 C 5.411282 4.420340 3.107295 3.178481 3.520582 19 C 6.126463 4.966798 3.628301 3.243423 4.124973 20 C 7.438628 6.306679 4.911456 4.482801 5.163014 21 C 8.081052 7.078541 5.639133 5.427964 5.643943 22 C 7.571479 6.722642 5.330255 5.398288 5.226835 23 C 6.284621 5.481693 4.174199 4.418038 4.202651 24 H 6.148964 5.542870 4.383114 4.868329 4.303348 25 H 8.318431 7.573956 6.207843 6.371758 5.959613 26 H 9.132081 8.130338 6.675541 6.415349 6.602033 27 H 8.102727 6.907539 5.558710 4.947813 5.860270 28 H 5.855891 4.590854 3.402367 2.750087 4.167227 29 C 1.503486 2.519037 3.948687 4.593008 4.514999 30 H 2.162168 3.238909 4.591684 5.160075 4.922016 31 H 2.162930 3.248631 4.584934 5.362819 5.098335 32 H 2.161000 2.668521 4.175280 4.630244 5.036645 33 H 1.090031 2.103162 2.802881 3.717887 2.709645 34 H 2.082721 1.092256 2.205521 2.396284 3.512282 6 7 8 9 10 6 H 0.000000 7 H 1.775571 0.000000 8 H 1.766010 1.764886 0.000000 9 Si 3.864814 3.069152 3.086351 0.000000 10 C 4.551065 3.882724 3.117445 1.891975 0.000000 11 H 5.606978 4.779090 4.160435 2.507604 1.096295 12 H 4.664316 4.406432 3.300174 2.488312 1.095757 13 H 4.296392 3.533482 2.641453 2.522692 1.095870 14 C 5.302562 4.773424 4.802136 1.895115 3.093832 15 H 6.223141 5.497321 5.537611 2.501556 3.312980 16 H 5.454500 4.955822 5.284308 2.517988 4.057901 17 H 5.488525 5.282203 5.002214 2.511143 3.299411 18 C 4.517805 3.061357 3.870132 1.896630 3.106777 19 C 4.934643 3.535942 4.756492 2.879666 4.425630 20 C 5.913253 4.369675 5.772022 4.194052 5.550109 21 C 6.469962 4.758172 6.045534 4.727660 5.680236 22 C 6.167096 4.418763 5.385742 4.210923 4.737069 23 C 5.233383 3.594870 4.279739 2.902828 3.353461 24 H 5.369149 3.851586 4.100999 3.033159 2.818841 25 H 6.895735 5.143321 5.971472 5.058297 5.263001 26 H 7.372777 5.656477 7.006549 5.814713 6.723613 27 H 6.487971 5.068588 6.584074 5.033830 6.528069 28 H 4.836011 3.753618 4.955110 2.993881 4.786439 29 C 4.420238 5.596222 4.412653 4.991105 4.998954 30 H 4.588583 6.010000 4.836313 5.873170 5.910889 31 H 5.135152 6.166814 4.785171 5.309000 4.937034 32 H 4.977541 6.070768 5.107130 5.123320 5.376314 33 H 2.709550 3.780877 2.332634 3.976704 3.818977 34 H 3.709232 4.338557 3.958753 3.193738 4.173490 11 12 13 14 15 11 H 0.000000 12 H 1.770545 0.000000 13 H 1.770449 1.767745 0.000000 14 C 3.273111 3.322334 4.061679 0.000000 15 H 3.118321 3.657936 4.309847 1.096340 0.000000 16 H 4.296727 4.321500 4.939595 1.096700 1.767438 17 H 3.542769 3.156483 4.328477 1.096153 1.771128 18 C 3.362000 4.051368 3.317243 3.083047 3.279088 19 C 4.690254 5.282816 4.682307 3.562617 3.805864 20 C 5.698421 6.494338 5.667204 4.863101 4.942700 21 C 5.691574 6.724492 5.614866 5.625399 5.552244 22 C 4.667619 5.822660 4.548458 5.345859 5.214275 23 C 3.368777 4.433260 3.245079 4.194596 4.150757 24 H 2.722398 3.904274 2.531761 4.430259 4.334088 25 H 5.083920 6.354274 4.934723 6.240885 6.026216 26 H 6.689616 7.780636 6.608054 6.663687 6.541685 27 H 6.700741 7.425188 6.688142 5.492649 5.603838 28 H 5.149482 5.481947 5.181896 3.291475 3.723113 29 C 5.878911 4.173489 5.354527 5.275527 6.174165 30 H 6.842493 5.120429 6.138181 6.269992 7.207816 31 H 5.712872 3.965983 5.289278 5.569965 6.338308 32 H 6.173612 4.579032 5.907187 5.024390 5.931037 33 H 4.867547 3.280841 3.780105 5.038787 5.909455 34 H 4.995061 3.820520 4.790099 3.133147 4.197236 16 17 18 19 20 16 H 0.000000 17 H 1.770213 0.000000 18 C 3.310000 4.046329 0.000000 19 C 3.335397 4.593289 1.408786 0.000000 20 C 4.590168 5.925347 2.447804 1.395002 0.000000 21 C 5.573362 6.686647 2.831184 2.417124 1.396637 22 C 5.567521 6.338470 2.446536 2.782501 2.412895 23 C 4.583449 5.112152 1.406568 2.403348 2.784442 24 H 5.038967 5.203192 2.163797 3.397168 3.871777 25 H 6.552681 7.195848 3.426157 3.869806 3.400294 26 H 6.560577 7.736332 3.918256 3.403414 2.158336 27 H 5.024537 6.538859 3.428131 2.155013 1.087302 28 H 2.768325 4.247253 2.167720 1.089050 2.140558 29 C 5.690100 4.560982 6.761606 7.449632 8.797951 30 H 6.607620 5.599474 7.554952 8.184049 9.495847 31 H 6.147371 4.779830 7.137719 7.975767 9.327841 32 H 5.312339 4.204495 6.916438 7.474888 8.849468 33 H 5.558291 4.724621 5.472106 6.306910 7.538306 34 H 3.206112 2.694611 4.797261 5.160704 6.526627 21 22 23 24 25 21 C 0.000000 22 C 1.395078 0.000000 23 C 2.418449 1.396906 0.000000 24 H 3.394376 2.142604 1.087534 0.000000 25 H 2.156175 1.087323 2.155659 2.459969 0.000000 26 H 1.087072 2.157470 3.405053 4.290379 2.487233 27 H 2.157372 3.399907 3.871729 4.959078 4.301237 28 H 3.394034 3.871326 3.398644 4.311229 4.958648 29 C 9.491145 8.981962 7.663364 7.483312 9.727894 30 H 10.200773 9.724068 8.444840 8.279282 10.461806 31 H 9.915240 9.276092 7.913538 7.593934 9.945623 32 H 9.658981 9.254616 7.946808 7.862831 10.069871 33 H 8.026580 7.405809 6.146651 5.900189 8.054028 34 H 7.439011 7.208490 5.995248 6.152072 8.124746 26 27 28 29 30 26 H 0.000000 27 H 2.487661 0.000000 28 H 4.289264 2.458042 0.000000 29 C 10.553481 9.424166 7.085657 0.000000 30 H 11.240767 10.082002 7.795442 1.098874 0.000000 31 H 10.989026 10.032321 7.709818 1.098940 1.760272 32 H 10.724301 9.399058 6.983454 1.095773 1.774185 33 H 9.051339 8.271004 6.196490 2.207770 2.576748 34 H 8.485904 7.023337 4.598801 2.711784 3.478919 31 32 33 34 31 H 0.000000 32 H 1.773966 0.000000 33 H 2.580301 3.109009 0.000000 34 H 3.485594 2.397950 3.057133 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2943908 0.2965999 0.2922326 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.3235212943 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001996 0.007874 -0.000381 Rot= 1.000000 -0.000559 -0.000136 -0.000247 Ang= -0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943148539 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760738 -0.000876067 -0.000805705 2 6 -0.001067864 0.001064438 0.001229218 3 6 -0.000043555 0.001240566 0.000036510 4 1 0.000230376 -0.001293548 -0.000385374 5 6 -0.000016018 -0.000000558 -0.000003092 6 1 0.000006408 -0.000040325 -0.000060906 7 1 -0.000014044 -0.000033455 -0.000014664 8 1 -0.000010926 0.000015401 -0.000016035 9 14 0.000067490 -0.000040574 0.000103111 10 6 0.000229342 0.000045817 -0.000080995 11 1 -0.000050000 0.000004708 0.000037429 12 1 -0.000069426 -0.000023200 0.000004812 13 1 -0.000059237 -0.000056610 0.000040666 14 6 -0.000128934 0.000048823 -0.000117734 15 1 0.000055438 0.000003737 0.000001561 16 1 0.000037736 0.000032606 0.000033948 17 1 0.000021174 -0.000024114 0.000023300 18 6 -0.000057595 -0.000011266 -0.000088686 19 6 -0.000057636 0.000014011 -0.000003981 20 6 0.000013257 0.000035975 0.000051416 21 6 0.000030804 -0.000061265 -0.000017681 22 6 0.000001239 0.000050385 -0.000020046 23 6 0.000010853 -0.000017234 0.000045570 24 1 0.000013322 -0.000007230 -0.000050091 25 1 0.000016803 0.000009095 0.000004245 26 1 -0.000000955 0.000004236 0.000005020 27 1 -0.000001010 -0.000004634 -0.000014475 28 1 -0.000006745 -0.000021550 0.000004070 29 6 0.000026230 -0.000050498 0.000118681 30 1 -0.000007679 0.000011303 -0.000047078 31 1 -0.000023347 0.000004893 -0.000018029 32 1 -0.000016069 -0.000006015 -0.000023428 33 1 -0.000004985 -0.000026614 0.000077061 34 1 0.000114816 0.000008761 -0.000048619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293548 RMS 0.000303874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097777 RMS 0.000138130 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 30 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.54D-04 DEPred=-1.53D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.1467D+00 3.8143D-01 Trust test= 1.01D+00 RLast= 1.27D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00117 0.00181 0.00252 0.00261 Eigenvalues --- 0.00344 0.01197 0.01255 0.01955 0.02013 Eigenvalues --- 0.02089 0.02135 0.02146 0.02393 0.02462 Eigenvalues --- 0.02544 0.02641 0.02742 0.02798 0.03032 Eigenvalues --- 0.03194 0.03447 0.03598 0.03993 0.04380 Eigenvalues --- 0.05164 0.05247 0.05368 0.05397 0.05513 Eigenvalues --- 0.07122 0.07137 0.08204 0.08828 0.11960 Eigenvalues --- 0.12076 0.12496 0.12933 0.13438 0.14041 Eigenvalues --- 0.14296 0.14514 0.14961 0.15218 0.15483 Eigenvalues --- 0.15831 0.15913 0.16002 0.16008 0.16055 Eigenvalues --- 0.16130 0.16227 0.16587 0.16694 0.17020 Eigenvalues --- 0.17432 0.18183 0.18901 0.19569 0.19748 Eigenvalues --- 0.19891 0.20660 0.21976 0.22018 0.23488 Eigenvalues --- 0.27901 0.32200 0.32907 0.33642 0.33813 Eigenvalues --- 0.33850 0.33948 0.33970 0.34018 0.34073 Eigenvalues --- 0.34094 0.34138 0.34206 0.34442 0.34521 Eigenvalues --- 0.34583 0.34943 0.35124 0.35128 0.35140 Eigenvalues --- 0.35153 0.35354 0.36293 0.41028 0.41361 Eigenvalues --- 0.43090 0.45589 0.45843 0.46376 0.59679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.65791009D-06 EMin= 9.41694313D-04 Quartic linear search produced a step of 0.02834. Iteration 1 RMS(Cart)= 0.00486038 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53151 -0.00002 0.00001 -0.00008 -0.00008 2.53143 R2 2.84118 -0.00001 0.00000 -0.00009 -0.00008 2.84109 R3 2.05986 0.00007 0.00001 0.00016 0.00017 2.06003 R4 2.84844 -0.00020 0.00003 -0.00036 -0.00034 2.84810 R5 2.06406 0.00006 -0.00001 0.00017 0.00016 2.06423 R6 2.08190 0.00010 -0.00004 0.00032 0.00028 2.08219 R7 2.90691 0.00001 0.00001 0.00024 0.00025 2.90716 R8 3.64450 -0.00004 0.00004 -0.00058 -0.00054 3.64396 R9 2.07334 0.00007 -0.00001 0.00015 0.00013 2.07347 R10 2.06941 -0.00002 0.00000 -0.00001 0.00000 2.06941 R11 2.07152 0.00000 -0.00001 -0.00003 -0.00004 2.07148 R12 3.57531 -0.00004 0.00001 -0.00023 -0.00022 3.57509 R13 3.58125 0.00008 -0.00002 0.00040 0.00038 3.58163 R14 3.58411 -0.00009 0.00002 -0.00043 -0.00041 3.58370 R15 2.07170 0.00004 0.00000 0.00014 0.00014 2.07183 R16 2.07068 0.00005 -0.00001 0.00018 0.00017 2.07085 R17 2.07089 0.00007 -0.00001 0.00017 0.00016 2.07105 R18 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R19 2.07246 0.00002 0.00000 0.00007 0.00007 2.07253 R20 2.07143 -0.00003 0.00000 -0.00012 -0.00012 2.07131 R21 2.66222 -0.00004 0.00000 -0.00011 -0.00010 2.66212 R22 2.65803 -0.00001 0.00000 0.00000 -0.00001 2.65802 R23 2.63617 0.00004 0.00000 0.00008 0.00008 2.63625 R24 2.05801 -0.00001 0.00000 -0.00003 -0.00003 2.05798 R25 2.63926 -0.00002 0.00000 -0.00003 -0.00002 2.63924 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63632 -0.00001 0.00000 -0.00002 -0.00002 2.63630 R28 2.05427 0.00000 0.00000 0.00001 0.00001 2.05427 R29 2.63977 0.00001 0.00000 0.00002 0.00002 2.63979 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R31 2.05514 -0.00003 0.00000 -0.00007 -0.00007 2.05507 R32 2.07657 0.00002 -0.00001 0.00005 0.00005 2.07662 R33 2.07669 0.00001 0.00000 0.00002 0.00002 2.07671 R34 2.07071 0.00001 0.00000 0.00005 0.00004 2.07076 A1 2.17562 0.00007 -0.00001 0.00034 0.00033 2.17595 A2 2.08664 -0.00007 0.00001 -0.00041 -0.00040 2.08623 A3 2.02077 0.00000 0.00000 0.00008 0.00008 2.02085 A4 2.22215 -0.00012 0.00002 -0.00042 -0.00040 2.22176 A5 2.05033 0.00016 0.00002 0.00068 0.00070 2.05103 A6 2.00970 -0.00002 -0.00001 -0.00015 -0.00017 2.00953 A7 1.87590 0.00001 0.00008 -0.00080 -0.00073 1.87517 A8 2.00222 -0.00028 -0.00019 -0.00081 -0.00100 2.00122 A9 1.91413 0.00022 0.00020 0.00079 0.00099 1.91512 A10 1.89110 -0.00032 -0.00073 0.00055 -0.00018 1.89092 A11 1.81757 0.00034 0.00078 -0.00044 0.00035 1.81792 A12 1.95190 0.00007 -0.00005 0.00066 0.00062 1.95252 A13 1.93710 -0.00003 -0.00001 -0.00025 -0.00025 1.93685 A14 1.93543 0.00006 -0.00001 0.00050 0.00048 1.93592 A15 1.95546 -0.00004 0.00003 -0.00027 -0.00025 1.95521 A16 1.88807 -0.00001 0.00002 -0.00011 -0.00009 1.88798 A17 1.87189 0.00002 0.00000 0.00007 0.00007 1.87196 A18 1.87274 0.00000 -0.00003 0.00006 0.00003 1.87277 A19 1.92282 -0.00002 0.00003 -0.00025 -0.00022 1.92260 A20 1.91056 -0.00002 -0.00002 -0.00026 -0.00028 1.91028 A21 1.89619 0.00002 0.00001 0.00003 0.00004 1.89622 A22 1.91218 0.00003 0.00000 0.00031 0.00031 1.91248 A23 1.92293 -0.00001 -0.00002 -0.00002 -0.00004 1.92289 A24 1.89890 0.00000 0.00000 0.00020 0.00020 1.89910 A25 1.94249 0.00005 -0.00005 0.00049 0.00044 1.94293 A26 1.91815 0.00004 0.00000 0.00017 0.00016 1.91831 A27 1.96261 0.00006 0.00000 0.00043 0.00044 1.96304 A28 1.88052 -0.00005 0.00001 -0.00048 -0.00046 1.88006 A29 1.88023 -0.00005 0.00001 -0.00031 -0.00030 1.87993 A30 1.87672 -0.00006 0.00003 -0.00038 -0.00035 1.87637 A31 1.93093 0.00000 0.00002 0.00012 0.00014 1.93107 A32 1.95189 0.00000 0.00001 -0.00037 -0.00036 1.95153 A33 1.94349 -0.00002 -0.00004 0.00007 0.00004 1.94353 A34 1.87449 -0.00004 0.00002 -0.00062 -0.00060 1.87389 A35 1.88087 0.00003 0.00000 0.00040 0.00041 1.88128 A36 1.87901 0.00002 -0.00001 0.00040 0.00039 1.87940 A37 2.10277 0.00001 0.00000 0.00011 0.00012 2.10288 A38 2.13448 0.00001 0.00000 -0.00005 -0.00005 2.13443 A39 2.04593 -0.00002 0.00000 -0.00006 -0.00006 2.04587 A40 2.12277 0.00001 0.00000 0.00004 0.00004 2.12281 A41 2.09216 -0.00001 0.00000 -0.00006 -0.00005 2.09211 A42 2.06825 0.00000 0.00000 0.00002 0.00002 2.06827 A43 2.09367 0.00000 0.00000 0.00002 0.00003 2.09369 A44 2.09403 -0.00001 0.00000 -0.00008 -0.00008 2.09395 A45 2.09549 0.00001 0.00000 0.00006 0.00005 2.09554 A46 2.08754 -0.00002 0.00000 -0.00007 -0.00007 2.08746 A47 2.09738 0.00002 0.00000 0.00010 0.00009 2.09748 A48 2.09827 0.00000 0.00000 -0.00002 -0.00002 2.09825 A49 2.09514 0.00001 0.00000 0.00003 0.00003 2.09517 A50 2.09579 -0.00002 0.00000 -0.00010 -0.00010 2.09570 A51 2.09225 0.00001 0.00000 0.00007 0.00007 2.09232 A52 2.12132 0.00001 0.00000 0.00004 0.00004 2.12136 A53 2.09106 -0.00005 0.00001 -0.00034 -0.00033 2.09074 A54 2.07080 0.00004 -0.00001 0.00030 0.00029 2.07109 A55 1.94473 0.00004 0.00000 0.00018 0.00019 1.94491 A56 1.94573 0.00003 -0.00001 0.00033 0.00032 1.94604 A57 1.94641 0.00001 -0.00001 0.00002 0.00001 1.94642 A58 1.85766 -0.00002 0.00000 0.00000 0.00000 1.85765 A59 1.88291 -0.00005 0.00001 -0.00043 -0.00041 1.88249 A60 1.88249 -0.00002 0.00000 -0.00013 -0.00013 1.88236 D1 3.11033 0.00032 0.00040 0.00196 0.00235 3.11269 D2 0.01949 -0.00029 -0.00038 -0.00088 -0.00126 0.01824 D3 -0.05099 0.00032 0.00027 0.00248 0.00275 -0.04824 D4 3.14136 -0.00028 -0.00051 -0.00035 -0.00086 3.14050 D5 2.09016 -0.00002 -0.00013 -0.00158 -0.00172 2.08845 D6 -2.12036 0.00000 -0.00014 -0.00125 -0.00139 -2.12175 D7 -0.01502 0.00000 -0.00015 -0.00117 -0.00132 -0.01634 D8 -1.03237 -0.00002 -0.00001 -0.00208 -0.00209 -1.03446 D9 1.04029 0.00000 -0.00002 -0.00175 -0.00177 1.03853 D10 -3.13755 0.00000 -0.00003 -0.00168 -0.00170 -3.13925 D11 2.53072 -0.00110 0.00000 0.00000 0.00000 2.53072 D12 0.42662 -0.00053 0.00100 0.00039 0.00140 0.42802 D13 -1.78693 -0.00059 0.00105 -0.00054 0.00051 -1.78642 D14 -0.66062 -0.00050 0.00076 0.00280 0.00356 -0.65705 D15 -2.76472 0.00007 0.00177 0.00319 0.00496 -2.75976 D16 1.30492 0.00001 0.00181 0.00226 0.00407 1.30899 D17 0.94354 -0.00019 -0.00036 -0.00045 -0.00080 0.94273 D18 3.04266 -0.00018 -0.00034 -0.00042 -0.00076 3.04190 D19 -1.14853 -0.00016 -0.00037 -0.00019 -0.00055 -1.14908 D20 -1.15216 0.00021 0.00022 0.00070 0.00091 -1.15125 D21 0.94697 0.00021 0.00023 0.00072 0.00095 0.94792 D22 3.03896 0.00023 0.00020 0.00096 0.00116 3.04012 D23 3.13758 -0.00005 -0.00028 0.00054 0.00026 3.13785 D24 -1.04648 -0.00005 -0.00026 0.00057 0.00031 -1.04617 D25 1.04551 -0.00003 -0.00029 0.00080 0.00051 1.04603 D26 1.18947 -0.00012 -0.00027 0.00405 0.00378 1.19325 D27 -0.91433 -0.00014 -0.00028 0.00400 0.00372 -0.91061 D28 -2.98574 -0.00014 -0.00028 0.00389 0.00361 -2.98213 D29 -3.09054 0.00016 0.00028 0.00326 0.00355 -3.08699 D30 1.08885 0.00015 0.00028 0.00321 0.00349 1.09234 D31 -0.98257 0.00015 0.00028 0.00310 0.00339 -0.97918 D32 -1.05216 0.00002 -0.00015 0.00398 0.00383 -1.04833 D33 3.12722 0.00000 -0.00015 0.00393 0.00377 3.13100 D34 1.05581 0.00000 -0.00015 0.00382 0.00367 1.05948 D35 -3.06949 0.00001 -0.00005 0.00155 0.00151 -3.06798 D36 -0.98770 0.00001 -0.00006 0.00138 0.00131 -0.98639 D37 1.10225 0.00000 -0.00002 0.00129 0.00127 1.10352 D38 -0.96666 -0.00001 -0.00005 0.00126 0.00121 -0.96545 D39 1.11512 0.00000 -0.00007 0.00109 0.00102 1.11614 D40 -3.07811 -0.00002 -0.00003 0.00100 0.00097 -3.07713 D41 1.12185 0.00000 -0.00006 0.00169 0.00162 1.12347 D42 -3.07956 0.00001 -0.00008 0.00151 0.00143 -3.07813 D43 -0.98960 -0.00001 -0.00004 0.00142 0.00139 -0.98822 D44 -3.10144 0.00001 -0.00022 -0.00124 -0.00147 -3.10291 D45 -1.01267 -0.00003 -0.00018 -0.00219 -0.00237 -1.01504 D46 1.09046 -0.00001 -0.00021 -0.00188 -0.00209 1.08837 D47 1.07147 0.00003 -0.00025 -0.00096 -0.00121 1.07027 D48 -3.12294 -0.00002 -0.00021 -0.00191 -0.00211 -3.12505 D49 -1.01981 0.00000 -0.00024 -0.00159 -0.00183 -1.02164 D50 -1.03171 0.00002 -0.00023 -0.00124 -0.00146 -1.03318 D51 1.05706 -0.00002 -0.00018 -0.00219 -0.00237 1.05470 D52 -3.12299 0.00000 -0.00022 -0.00187 -0.00209 -3.12508 D53 1.08620 0.00000 0.00016 -0.00415 -0.00398 1.08222 D54 -2.05240 -0.00001 0.00019 -0.00501 -0.00482 -2.05722 D55 -3.08908 -0.00002 0.00020 -0.00445 -0.00426 -3.09333 D56 0.05551 -0.00002 0.00022 -0.00531 -0.00509 0.05041 D57 -0.99254 0.00001 0.00018 -0.00396 -0.00378 -0.99632 D58 2.15204 0.00001 0.00021 -0.00483 -0.00462 2.14743 D59 -3.13847 0.00000 0.00002 -0.00077 -0.00075 -3.13922 D60 0.00536 -0.00001 0.00003 -0.00130 -0.00127 0.00409 D61 0.00028 0.00000 -0.00001 0.00005 0.00004 0.00032 D62 -3.13908 -0.00001 0.00001 -0.00048 -0.00047 -3.13955 D63 3.13927 0.00001 -0.00003 0.00103 0.00100 3.14027 D64 -0.00468 0.00001 -0.00003 0.00120 0.00117 -0.00352 D65 0.00057 0.00001 0.00000 0.00019 0.00019 0.00076 D66 3.13981 0.00000 -0.00001 0.00036 0.00035 3.14016 D67 -0.00089 0.00000 0.00000 0.00005 0.00005 -0.00084 D68 -3.14084 -0.00001 0.00001 -0.00040 -0.00039 -3.14123 D69 3.13850 0.00001 -0.00001 0.00057 0.00056 3.13906 D70 -0.00145 0.00000 0.00000 0.00012 0.00012 -0.00133 D71 0.00065 -0.00001 0.00002 -0.00040 -0.00038 0.00027 D72 -3.14087 0.00000 0.00000 0.00003 0.00003 -3.14084 D73 3.14059 0.00000 0.00000 0.00006 0.00006 3.14066 D74 -0.00093 0.00001 -0.00001 0.00049 0.00047 -0.00046 D75 0.00019 0.00002 -0.00002 0.00063 0.00061 0.00079 D76 -3.14091 0.00001 -0.00001 0.00028 0.00027 -3.14064 D77 -3.14148 0.00001 -0.00001 0.00021 0.00020 -3.14128 D78 0.00061 0.00000 0.00000 -0.00014 -0.00014 0.00047 D79 -0.00081 -0.00002 0.00002 -0.00054 -0.00052 -0.00133 D80 -3.14008 -0.00001 0.00002 -0.00071 -0.00068 -3.14076 D81 3.14028 -0.00001 0.00000 -0.00019 -0.00018 3.14010 D82 0.00102 0.00000 0.00001 -0.00036 -0.00035 0.00067 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.018801 0.001800 NO RMS Displacement 0.004859 0.001200 NO Predicted change in Energy=-1.436741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560351 -0.346764 0.629498 2 6 0 0.553651 0.374131 0.813259 3 6 0 1.554760 0.239032 1.931756 4 1 0 2.550621 0.452042 1.511103 5 6 0 1.595318 -1.149570 2.592685 6 1 0 1.748893 -1.936640 1.843781 7 1 0 2.407963 -1.210872 3.324165 8 1 0 0.663067 -1.380804 3.120938 9 14 0 1.279029 1.642405 3.225145 10 6 0 -0.362465 1.382561 4.129079 11 1 0 -0.574289 2.209911 4.816571 12 1 0 -1.183395 1.332159 3.404916 13 1 0 -0.378126 0.453633 4.710426 14 6 0 1.259323 3.319417 2.342275 15 1 0 1.142843 4.135409 3.065149 16 1 0 2.189965 3.500767 1.791054 17 1 0 0.430934 3.384481 1.627467 18 6 0 2.717135 1.618929 4.461142 19 6 0 4.036915 1.850913 4.026529 20 6 0 5.112753 1.836399 4.914511 21 6 0 4.893862 1.588370 6.271393 22 6 0 3.596612 1.356061 6.728986 23 6 0 2.525502 1.371239 5.832402 24 1 0 1.523565 1.188128 6.213516 25 1 0 3.417320 1.163036 7.783915 26 1 0 5.729538 1.576934 6.966553 27 1 0 6.120622 2.019279 4.549846 28 1 0 4.234399 2.049134 2.974051 29 6 0 -1.539204 -0.137507 -0.492284 30 1 0 -1.629911 -1.035672 -1.118903 31 1 0 -2.547194 0.079447 -0.112053 32 1 0 -1.237841 0.694300 -1.138851 33 1 0 -0.792601 -1.161286 1.315776 34 1 0 0.754662 1.181628 0.105618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339574 0.000000 3 C 2.552004 1.507151 0.000000 4 H 3.330685 2.116825 1.101845 0.000000 5 C 3.024154 2.563805 1.538405 2.155826 0.000000 6 H 3.055290 2.798257 2.186087 2.541505 1.097234 7 H 4.101073 3.500765 2.183800 2.464311 1.095085 8 H 2.961970 2.901233 2.198440 3.084437 1.096180 9 Si 3.751999 2.819908 1.928299 2.443737 2.880134 10 C 3.908554 3.584810 3.132354 4.025636 3.550368 11 H 4.905952 4.546300 4.091378 4.876606 4.575913 12 H 3.303016 3.263714 3.295848 4.278319 3.813128 13 H 4.162669 4.007797 3.391623 4.337422 3.309013 14 C 4.436858 3.392724 3.121631 3.252713 4.488591 15 H 5.378024 4.423276 4.078726 4.238407 5.325314 16 H 4.870005 3.661893 3.325988 3.082721 4.756244 17 H 3.987578 3.120929 3.354016 3.620195 4.779650 18 C 5.411780 4.420095 3.106932 3.176804 3.523378 19 C 6.124089 4.963781 3.625925 3.239333 4.125556 20 C 7.437180 6.304277 4.909962 4.479302 5.165195 21 C 8.082336 7.078350 5.639394 5.426083 5.648858 22 C 7.575203 6.724553 5.332010 5.397930 5.233770 23 C 6.288421 5.483996 4.176036 4.418052 4.208977 24 H 6.154662 5.546720 4.385799 4.869226 4.310499 25 H 8.323884 7.577138 6.210530 6.372194 5.967974 26 H 9.133541 8.130164 6.675922 6.413488 6.607293 27 H 8.099548 6.903604 5.556147 4.943186 5.860926 28 H 5.850375 4.585037 3.397546 2.743361 4.164361 29 C 1.503442 2.519178 3.948463 4.592145 4.512930 30 H 2.162281 3.238632 4.590590 5.158204 4.918431 31 H 2.163123 3.249351 4.585700 5.362946 5.097695 32 H 2.160987 2.668836 4.175466 4.629621 5.034979 33 H 1.090121 2.102956 2.801861 3.717273 2.707913 34 H 2.083192 1.092342 2.205317 2.394401 3.510939 6 7 8 9 10 6 H 0.000000 7 H 1.775570 0.000000 8 H 1.766098 1.764890 0.000000 9 Si 3.865036 3.070095 3.087080 0.000000 10 C 4.549453 3.879311 3.115166 1.891857 0.000000 11 H 5.606117 4.777327 4.159262 2.507886 1.096368 12 H 4.660526 4.401292 3.293969 2.488394 1.095845 13 H 4.295960 3.529106 2.641158 2.522975 1.095955 14 C 5.302294 4.775668 4.801450 1.895315 3.094233 15 H 6.223248 5.500031 5.537320 2.501842 3.313016 16 H 5.455522 4.959586 5.284860 2.517921 4.058086 17 H 5.486177 5.282489 4.999228 2.511308 3.300793 18 C 4.519972 3.065302 3.874757 1.896415 3.106457 19 C 4.934065 3.538549 4.758881 2.879519 4.425429 20 C 5.914454 4.373894 5.776418 4.193928 5.549855 21 C 6.474587 4.764620 6.053180 4.727532 5.679863 22 C 6.174235 4.426605 5.395751 4.210710 4.736508 23 C 5.239684 3.601717 4.288875 2.902588 3.352878 24 H 5.376759 3.858201 4.111437 3.032578 2.817764 25 H 6.904842 5.152050 5.983343 5.058109 5.262394 26 H 7.377908 5.663189 7.014705 5.814589 6.723209 27 H 6.487226 5.071489 6.586899 5.033675 6.527854 28 H 4.831320 3.753144 4.953833 2.993775 4.786395 29 C 4.416521 5.594419 4.410347 4.992975 5.005230 30 H 4.583181 6.006327 4.832506 5.874077 5.915707 31 H 5.132860 6.166530 4.784385 5.312223 4.945539 32 H 4.973783 6.069603 5.105420 5.126207 5.384336 33 H 2.709087 3.778848 2.329328 3.974673 3.817179 34 H 3.705847 4.337800 3.958106 3.196674 4.180501 11 12 13 14 15 11 H 0.000000 12 H 1.770375 0.000000 13 H 1.770384 1.767659 0.000000 14 C 3.273420 3.323443 4.062277 0.000000 15 H 3.118263 3.658556 4.309960 1.096338 0.000000 16 H 4.296645 4.322843 4.939924 1.096735 1.767075 17 H 3.544076 3.158704 4.330022 1.096090 1.771338 18 C 3.362895 4.051170 3.316730 3.083258 3.280223 19 C 4.692148 5.282721 4.681100 3.564861 3.810358 20 C 5.700136 6.494198 5.665991 4.864634 4.946289 21 C 5.692406 6.724238 5.614099 5.625332 5.553156 22 C 4.667204 5.822239 4.548351 5.344241 5.212432 23 C 3.368083 4.432846 3.245287 4.192803 4.148502 24 H 2.719648 3.903410 2.532824 4.427045 4.329391 25 H 5.082717 6.353802 4.935079 6.238459 6.022873 26 H 6.690389 7.780347 6.607229 6.663559 6.542516 27 H 6.702933 7.425069 6.686610 5.495085 5.608976 28 H 5.152107 5.481987 5.180348 3.296034 3.730759 29 C 5.884334 4.180274 5.363370 5.274164 6.173048 30 H 6.846751 5.125518 6.145410 6.268511 7.206562 31 H 5.720365 3.974709 5.301054 5.568726 6.337335 32 H 6.180974 4.588644 5.917016 5.024471 5.931484 33 H 4.864997 3.276354 3.781984 5.033964 5.904340 34 H 5.001656 3.829373 4.797650 3.134879 4.199326 16 17 18 19 20 16 H 0.000000 17 H 1.770445 0.000000 18 C 3.308866 4.046431 0.000000 19 C 3.336253 4.594609 1.408732 0.000000 20 C 4.590075 5.926267 2.447820 1.395045 0.000000 21 C 5.571512 6.686538 2.831268 2.417168 1.396625 22 C 5.564313 6.337310 2.446567 2.782449 2.412826 23 C 4.580389 5.110953 1.406566 2.403256 2.784380 24 H 5.034934 5.200929 2.163565 3.396929 3.871684 25 H 6.548722 7.194107 3.426210 3.869758 3.400205 26 H 6.558620 7.736166 3.918343 3.403495 2.158384 27 H 5.025514 6.540384 3.428100 2.155003 1.087302 28 H 2.772441 4.250033 2.167627 1.089036 2.140595 29 C 5.688354 4.558419 6.762982 7.447590 8.796492 30 H 6.605950 5.597086 7.555172 8.180511 9.492860 31 H 6.145562 4.776864 7.141238 7.975992 9.328881 32 H 5.311352 4.204093 6.917854 7.472748 8.847465 33 H 5.554848 4.717858 5.471853 6.304424 7.537255 34 H 3.206119 2.696921 4.797200 5.157003 6.522817 21 22 23 24 25 21 C 0.000000 22 C 1.395069 0.000000 23 C 2.418468 1.396914 0.000000 24 H 3.394472 2.142762 1.087499 0.000000 25 H 2.156110 1.087327 2.155711 2.460302 0.000000 26 H 1.087075 2.157452 3.405063 4.290506 2.487116 27 H 2.157394 3.399873 3.871666 4.958986 4.301186 28 H 3.394062 3.871260 3.398535 4.310926 4.958587 29 C 9.492645 8.986328 7.668103 7.490369 9.734168 30 H 10.201063 9.727604 8.448746 8.285775 10.467522 31 H 9.919402 9.283098 7.920702 7.603492 9.954693 32 H 9.659651 9.258116 7.951061 7.869342 10.075019 33 H 8.028363 7.409795 6.150073 5.905272 8.059946 34 H 7.437419 7.209446 5.997323 6.156109 8.126891 26 27 28 29 30 26 H 0.000000 27 H 2.487788 0.000000 28 H 4.289345 2.458019 0.000000 29 C 10.555007 9.420601 7.080351 0.000000 30 H 11.241076 10.076616 7.788352 1.098899 0.000000 31 H 10.993335 10.031315 7.706732 1.098949 1.760297 32 H 10.724784 9.394882 6.978320 1.095797 1.773956 33 H 9.053586 8.268485 6.190913 2.207855 2.577698 34 H 8.483990 7.017574 4.592282 2.712825 3.478801 31 32 33 34 31 H 0.000000 32 H 1.773912 0.000000 33 H 2.580060 3.109121 0.000000 34 H 3.487755 2.399220 3.057409 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2946581 0.2965303 0.2921356 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.2899421973 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000509 0.000551 0.000707 Rot= 1.000000 -0.000049 -0.000067 -0.000060 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943150099 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663346 -0.000883215 -0.000736115 2 6 -0.001007862 0.001053712 0.001018709 3 6 0.000143255 0.001104355 -0.000000177 4 1 0.000168191 -0.001295187 -0.000304859 5 6 0.000005566 0.000014190 0.000010428 6 1 -0.000008221 -0.000002090 -0.000022866 7 1 -0.000006515 -0.000000175 -0.000002316 8 1 0.000004842 0.000000685 -0.000000651 9 14 0.000037190 0.000004242 0.000028214 10 6 0.000064656 0.000038441 -0.000021772 11 1 -0.000016394 -0.000011256 0.000005174 12 1 -0.000025259 -0.000013064 0.000005647 13 1 -0.000011361 -0.000020011 0.000006147 14 6 -0.000030792 0.000010625 -0.000025611 15 1 0.000009006 -0.000003122 0.000010434 16 1 0.000005743 0.000002489 0.000003608 17 1 0.000005327 -0.000007743 0.000006850 18 6 -0.000018747 0.000001600 -0.000023172 19 6 -0.000004691 -0.000004300 0.000002315 20 6 0.000007458 0.000000806 0.000006561 21 6 0.000016728 -0.000002748 -0.000020784 22 6 -0.000018106 0.000003365 -0.000010008 23 6 0.000012200 -0.000005353 0.000028214 24 1 0.000004260 0.000002417 -0.000001582 25 1 0.000007117 0.000000786 -0.000000859 26 1 0.000000272 0.000002077 -0.000002685 27 1 0.000000257 0.000001903 -0.000008749 28 1 0.000000439 0.000005679 -0.000000217 29 6 0.000012678 0.000002001 0.000045987 30 1 -0.000004740 -0.000004609 -0.000009566 31 1 -0.000004555 -0.000003300 -0.000000996 32 1 -0.000008610 -0.000002375 -0.000004710 33 1 -0.000003392 0.000004254 0.000008150 34 1 0.000000714 0.000004921 0.000011257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295187 RMS 0.000279778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044783 RMS 0.000126186 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 30 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-06 DEPred=-1.44D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.1467D+00 5.9737D-02 Trust test= 1.09D+00 RLast= 1.99D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00093 0.00116 0.00180 0.00253 0.00263 Eigenvalues --- 0.00342 0.01219 0.01255 0.01953 0.02016 Eigenvalues --- 0.02089 0.02136 0.02146 0.02392 0.02470 Eigenvalues --- 0.02568 0.02640 0.02743 0.02780 0.03033 Eigenvalues --- 0.03177 0.03435 0.03606 0.03960 0.04340 Eigenvalues --- 0.05163 0.05257 0.05352 0.05392 0.05502 Eigenvalues --- 0.07121 0.07131 0.08238 0.08790 0.11912 Eigenvalues --- 0.12051 0.12508 0.12894 0.13429 0.14058 Eigenvalues --- 0.14302 0.14445 0.14617 0.15188 0.15334 Eigenvalues --- 0.15828 0.15914 0.16002 0.16009 0.16061 Eigenvalues --- 0.16131 0.16235 0.16609 0.16709 0.17019 Eigenvalues --- 0.17429 0.18175 0.18878 0.19545 0.19754 Eigenvalues --- 0.19836 0.20331 0.21980 0.22022 0.23480 Eigenvalues --- 0.27963 0.32189 0.32817 0.33594 0.33783 Eigenvalues --- 0.33836 0.33937 0.33968 0.33982 0.34048 Eigenvalues --- 0.34086 0.34115 0.34188 0.34444 0.34519 Eigenvalues --- 0.34574 0.34943 0.35124 0.35128 0.35139 Eigenvalues --- 0.35153 0.35341 0.36223 0.41042 0.41381 Eigenvalues --- 0.43107 0.45602 0.45864 0.46412 0.59708 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.18900911D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09301 -0.09301 Iteration 1 RMS(Cart)= 0.00075616 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53143 0.00001 -0.00001 0.00003 0.00002 2.53145 R2 2.84109 -0.00002 -0.00001 -0.00009 -0.00010 2.84100 R3 2.06003 0.00000 0.00002 -0.00001 0.00000 2.06003 R4 2.84810 0.00000 -0.00003 0.00007 0.00004 2.84814 R5 2.06423 0.00000 0.00002 -0.00002 0.00000 2.06422 R6 2.08219 0.00002 0.00003 0.00004 0.00007 2.08225 R7 2.90716 -0.00002 0.00002 -0.00005 -0.00002 2.90714 R8 3.64396 0.00000 -0.00005 0.00003 -0.00002 3.64394 R9 2.07347 0.00002 0.00001 0.00003 0.00004 2.07351 R10 2.06941 -0.00001 0.00000 -0.00002 -0.00002 2.06939 R11 2.07148 0.00000 0.00000 -0.00001 -0.00002 2.07146 R12 3.57509 -0.00001 -0.00002 -0.00005 -0.00007 3.57502 R13 3.58163 0.00001 0.00004 0.00000 0.00004 3.58166 R14 3.58370 -0.00002 -0.00004 -0.00010 -0.00014 3.58357 R15 2.07183 0.00000 0.00001 -0.00002 0.00000 2.07183 R16 2.07085 0.00002 0.00002 0.00005 0.00006 2.07091 R17 2.07105 0.00002 0.00001 0.00005 0.00007 2.07112 R18 2.07178 0.00000 0.00000 0.00002 0.00002 2.07179 R19 2.07253 0.00001 0.00001 0.00001 0.00002 2.07254 R20 2.07131 -0.00001 -0.00001 -0.00003 -0.00004 2.07127 R21 2.66212 0.00000 -0.00001 0.00000 -0.00001 2.66211 R22 2.65802 0.00002 0.00000 0.00004 0.00004 2.65806 R23 2.63625 0.00000 0.00001 0.00000 0.00000 2.63626 R24 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R25 2.63924 -0.00001 0.00000 -0.00003 -0.00003 2.63921 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63630 0.00001 0.00000 0.00003 0.00003 2.63633 R28 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63979 -0.00001 0.00000 -0.00004 -0.00004 2.63975 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05507 0.00000 -0.00001 0.00000 -0.00001 2.05507 R32 2.07662 0.00001 0.00000 0.00003 0.00004 2.07666 R33 2.07671 0.00000 0.00000 -0.00001 0.00000 2.07671 R34 2.07076 0.00000 0.00000 0.00001 0.00001 2.07077 A1 2.17595 0.00002 0.00003 0.00006 0.00009 2.17604 A2 2.08623 -0.00001 -0.00004 -0.00005 -0.00008 2.08615 A3 2.02085 -0.00001 0.00001 -0.00001 -0.00001 2.02084 A4 2.22176 -0.00001 -0.00004 -0.00007 -0.00011 2.22165 A5 2.05103 0.00004 0.00007 0.00004 0.00011 2.05113 A6 2.00953 -0.00001 -0.00002 0.00002 0.00000 2.00954 A7 1.87517 0.00001 -0.00007 -0.00001 -0.00008 1.87509 A8 2.00122 -0.00013 -0.00009 -0.00007 -0.00016 2.00105 A9 1.91512 0.00014 0.00009 0.00000 0.00009 1.91521 A10 1.89092 -0.00034 -0.00002 -0.00003 -0.00005 1.89087 A11 1.81792 0.00037 0.00003 0.00004 0.00007 1.81799 A12 1.95252 -0.00001 0.00006 0.00009 0.00014 1.95266 A13 1.93685 -0.00002 -0.00002 -0.00015 -0.00017 1.93668 A14 1.93592 0.00001 0.00005 0.00003 0.00007 1.93599 A15 1.95521 0.00000 -0.00002 0.00003 0.00001 1.95522 A16 1.88798 0.00001 -0.00001 0.00012 0.00011 1.88809 A17 1.87196 0.00001 0.00001 -0.00001 -0.00001 1.87196 A18 1.87277 0.00000 0.00000 -0.00002 -0.00001 1.87275 A19 1.92260 -0.00002 -0.00002 -0.00035 -0.00037 1.92223 A20 1.91028 0.00000 -0.00003 0.00001 -0.00001 1.91026 A21 1.89622 0.00001 0.00000 0.00019 0.00019 1.89642 A22 1.91248 0.00001 0.00003 0.00007 0.00010 1.91258 A23 1.92289 0.00000 0.00000 0.00007 0.00006 1.92295 A24 1.89910 0.00000 0.00002 0.00001 0.00003 1.89913 A25 1.94293 0.00003 0.00004 0.00037 0.00041 1.94334 A26 1.91831 0.00002 0.00002 0.00009 0.00011 1.91842 A27 1.96304 0.00000 0.00004 -0.00014 -0.00010 1.96294 A28 1.88006 -0.00002 -0.00004 -0.00009 -0.00013 1.87993 A29 1.87993 -0.00001 -0.00003 -0.00005 -0.00008 1.87985 A30 1.87637 -0.00002 -0.00003 -0.00020 -0.00023 1.87615 A31 1.93107 -0.00001 0.00001 -0.00014 -0.00013 1.93094 A32 1.95153 0.00000 -0.00003 -0.00002 -0.00006 1.95148 A33 1.94353 0.00000 0.00000 0.00004 0.00004 1.94357 A34 1.87389 0.00000 -0.00006 -0.00002 -0.00008 1.87381 A35 1.88128 0.00001 0.00004 0.00008 0.00012 1.88140 A36 1.87940 0.00001 0.00004 0.00008 0.00011 1.87951 A37 2.10288 -0.00001 0.00001 -0.00006 -0.00005 2.10283 A38 2.13443 0.00001 -0.00001 0.00007 0.00006 2.13449 A39 2.04587 0.00000 -0.00001 -0.00001 -0.00001 2.04586 A40 2.12281 0.00001 0.00000 0.00003 0.00003 2.12284 A41 2.09211 0.00000 0.00000 0.00000 0.00000 2.09211 A42 2.06827 -0.00001 0.00000 -0.00003 -0.00003 2.06824 A43 2.09369 0.00000 0.00000 -0.00003 -0.00003 2.09367 A44 2.09395 0.00000 -0.00001 -0.00002 -0.00002 2.09393 A45 2.09554 0.00001 0.00001 0.00004 0.00005 2.09559 A46 2.08746 0.00000 -0.00001 0.00001 0.00001 2.08747 A47 2.09748 0.00000 0.00001 0.00002 0.00003 2.09750 A48 2.09825 0.00000 0.00000 -0.00003 -0.00003 2.09821 A49 2.09517 0.00000 0.00000 0.00001 0.00002 2.09519 A50 2.09570 0.00000 -0.00001 -0.00002 -0.00003 2.09567 A51 2.09232 0.00000 0.00001 0.00001 0.00001 2.09233 A52 2.12136 0.00000 0.00000 -0.00002 -0.00002 2.12134 A53 2.09074 0.00000 -0.00003 0.00001 -0.00002 2.09071 A54 2.07109 0.00000 0.00003 0.00001 0.00004 2.07113 A55 1.94491 0.00000 0.00002 0.00001 0.00003 1.94494 A56 1.94604 0.00001 0.00003 0.00004 0.00007 1.94611 A57 1.94642 0.00001 0.00000 0.00006 0.00006 1.94648 A58 1.85765 0.00000 0.00000 -0.00004 -0.00004 1.85762 A59 1.88249 -0.00001 -0.00004 -0.00008 -0.00012 1.88237 A60 1.88236 0.00000 -0.00001 -0.00001 -0.00002 1.88234 D1 3.11269 0.00027 0.00022 -0.00008 0.00014 3.11283 D2 0.01824 -0.00026 -0.00012 0.00026 0.00014 0.01838 D3 -0.04824 0.00027 0.00026 -0.00008 0.00017 -0.04806 D4 3.14050 -0.00026 -0.00008 0.00025 0.00017 3.14067 D5 2.08845 0.00000 -0.00016 -0.00045 -0.00061 2.08784 D6 -2.12175 0.00000 -0.00013 -0.00046 -0.00059 -2.12233 D7 -0.01634 0.00000 -0.00012 -0.00040 -0.00052 -0.01686 D8 -1.03446 0.00000 -0.00019 -0.00044 -0.00064 -1.03510 D9 1.03853 0.00000 -0.00016 -0.00045 -0.00062 1.03791 D10 -3.13925 0.00000 -0.00016 -0.00039 -0.00055 -3.13980 D11 2.53072 -0.00104 0.00000 0.00000 0.00000 2.53073 D12 0.42802 -0.00053 0.00013 0.00010 0.00023 0.42824 D13 -1.78642 -0.00054 0.00005 0.00004 0.00009 -1.78633 D14 -0.65705 -0.00052 0.00033 -0.00033 0.00000 -0.65705 D15 -2.75976 -0.00001 0.00046 -0.00023 0.00023 -2.75953 D16 1.30899 -0.00002 0.00038 -0.00029 0.00009 1.30908 D17 0.94273 -0.00014 -0.00007 -0.00067 -0.00074 0.94199 D18 3.04190 -0.00013 -0.00007 -0.00059 -0.00066 3.04123 D19 -1.14908 -0.00013 -0.00005 -0.00057 -0.00062 -1.14971 D20 -1.15125 0.00018 0.00008 -0.00059 -0.00050 -1.15175 D21 0.94792 0.00018 0.00009 -0.00051 -0.00042 0.94750 D22 3.04012 0.00019 0.00011 -0.00049 -0.00038 3.03974 D23 3.13785 -0.00006 0.00002 -0.00066 -0.00063 3.13721 D24 -1.04617 -0.00005 0.00003 -0.00058 -0.00055 -1.04673 D25 1.04603 -0.00005 0.00005 -0.00056 -0.00051 1.04551 D26 1.19325 -0.00011 0.00035 -0.00040 -0.00005 1.19320 D27 -0.91061 -0.00011 0.00035 -0.00028 0.00007 -0.91055 D28 -2.98213 -0.00011 0.00034 -0.00041 -0.00007 -2.98220 D29 -3.08699 0.00015 0.00033 -0.00039 -0.00006 -3.08705 D30 1.09234 0.00016 0.00032 -0.00027 0.00005 1.09239 D31 -0.97918 0.00015 0.00032 -0.00040 -0.00009 -0.97927 D32 -1.04833 -0.00004 0.00036 -0.00037 -0.00001 -1.04834 D33 3.13100 -0.00004 0.00035 -0.00025 0.00010 3.13110 D34 1.05948 -0.00004 0.00034 -0.00038 -0.00004 1.05944 D35 -3.06798 0.00000 0.00014 0.00025 0.00039 -3.06759 D36 -0.98639 0.00001 0.00012 0.00044 0.00056 -0.98583 D37 1.10352 0.00000 0.00012 0.00015 0.00027 1.10379 D38 -0.96545 0.00000 0.00011 0.00009 0.00021 -0.96524 D39 1.11614 0.00000 0.00009 0.00028 0.00037 1.11652 D40 -3.07713 -0.00001 0.00009 0.00000 0.00009 -3.07704 D41 1.12347 0.00000 0.00015 0.00019 0.00034 1.12381 D42 -3.07813 0.00000 0.00013 0.00038 0.00051 -3.07762 D43 -0.98822 -0.00001 0.00013 0.00010 0.00022 -0.98799 D44 -3.10291 -0.00001 -0.00014 -0.00007 -0.00020 -3.10311 D45 -1.01504 -0.00001 -0.00022 -0.00020 -0.00043 -1.01546 D46 1.08837 -0.00001 -0.00019 -0.00010 -0.00029 1.08808 D47 1.07027 0.00001 -0.00011 0.00031 0.00020 1.07046 D48 -3.12505 0.00000 -0.00020 0.00017 -0.00003 -3.12508 D49 -1.02164 0.00001 -0.00017 0.00028 0.00010 -1.02154 D50 -1.03318 0.00001 -0.00014 0.00018 0.00004 -1.03313 D51 1.05470 0.00000 -0.00022 0.00004 -0.00018 1.05451 D52 -3.12508 0.00000 -0.00019 0.00015 -0.00005 -3.12513 D53 1.08222 0.00001 -0.00037 -0.00044 -0.00081 1.08141 D54 -2.05722 0.00000 -0.00045 -0.00054 -0.00099 -2.05821 D55 -3.09333 -0.00001 -0.00040 -0.00071 -0.00110 -3.09444 D56 0.05041 -0.00001 -0.00047 -0.00081 -0.00128 0.04913 D57 -0.99632 0.00000 -0.00035 -0.00058 -0.00093 -0.99725 D58 2.14743 0.00000 -0.00043 -0.00068 -0.00111 2.14632 D59 -3.13922 0.00000 -0.00007 -0.00003 -0.00010 -3.13932 D60 0.00409 0.00000 -0.00012 0.00009 -0.00002 0.00407 D61 0.00032 0.00000 0.00000 0.00007 0.00007 0.00040 D62 -3.13955 0.00000 -0.00004 0.00019 0.00015 -3.13940 D63 3.14027 0.00000 0.00009 0.00006 0.00015 3.14042 D64 -0.00352 0.00000 0.00011 0.00000 0.00010 -0.00341 D65 0.00076 0.00000 0.00002 -0.00004 -0.00002 0.00074 D66 3.14016 0.00000 0.00003 -0.00010 -0.00007 3.14009 D67 -0.00084 0.00000 0.00000 -0.00004 -0.00004 -0.00088 D68 -3.14123 0.00000 -0.00004 0.00003 -0.00001 -3.14123 D69 3.13906 0.00000 0.00005 -0.00016 -0.00011 3.13895 D70 -0.00133 0.00000 0.00001 -0.00009 -0.00008 -0.00141 D71 0.00027 0.00000 -0.00004 -0.00002 -0.00006 0.00021 D72 -3.14084 0.00000 0.00000 0.00006 0.00006 -3.14078 D73 3.14066 0.00000 0.00001 -0.00009 -0.00009 3.14057 D74 -0.00046 0.00000 0.00004 -0.00001 0.00003 -0.00042 D75 0.00079 0.00000 0.00006 0.00006 0.00011 0.00091 D76 -3.14064 0.00000 0.00003 0.00006 0.00009 -3.14055 D77 -3.14128 0.00000 0.00002 -0.00003 -0.00001 -3.14129 D78 0.00047 0.00000 -0.00001 -0.00002 -0.00003 0.00044 D79 -0.00133 0.00000 -0.00005 -0.00003 -0.00007 -0.00141 D80 -3.14076 0.00000 -0.00006 0.00004 -0.00002 -3.14078 D81 3.14010 0.00000 -0.00002 -0.00003 -0.00005 3.14005 D82 0.00067 0.00000 -0.00003 0.00003 0.00000 0.00068 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003887 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-5.999585D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560410 -0.346509 0.629541 2 6 0 0.553609 0.374423 0.813151 3 6 0 1.554793 0.239232 1.931597 4 1 0 2.550633 0.452248 1.510806 5 6 0 1.595380 -1.149566 2.592088 6 1 0 1.748234 -1.936348 1.842701 7 1 0 2.408412 -1.211371 3.323079 8 1 0 0.663378 -1.380739 3.120788 9 14 0 1.279221 1.642391 3.225236 10 6 0 -0.362306 1.381907 4.128845 11 1 0 -0.574966 2.208971 4.816421 12 1 0 -1.183159 1.330998 3.404583 13 1 0 -0.377648 0.452860 4.710076 14 6 0 1.259335 3.319546 2.342597 15 1 0 1.142733 4.135334 3.065694 16 1 0 2.190090 3.501131 1.791626 17 1 0 0.431043 3.384618 1.627712 18 6 0 2.717183 1.618892 4.461289 19 6 0 4.037075 1.850009 4.026566 20 6 0 5.112909 1.835593 4.914557 21 6 0 4.893874 1.588576 6.271584 22 6 0 3.596484 1.357244 6.729329 23 6 0 2.525401 1.372253 5.832739 24 1 0 1.523365 1.189903 6.213940 25 1 0 3.417108 1.165093 7.784404 26 1 0 5.729502 1.577266 6.966799 27 1 0 6.120850 2.017790 4.549747 28 1 0 4.234666 2.047535 2.973981 29 6 0 -1.539369 -0.137508 -0.492127 30 1 0 -1.629659 -1.035582 -1.118972 31 1 0 -2.547478 0.078872 -0.111890 32 1 0 -1.238456 0.694534 -1.138611 33 1 0 -0.792558 -1.160910 1.316001 34 1 0 0.754604 1.181942 0.105535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339587 0.000000 3 C 2.551965 1.507172 0.000000 4 H 3.330650 2.116810 1.101880 0.000000 5 C 3.023891 2.563677 1.538393 2.155803 0.000000 6 H 3.054371 2.797635 2.185971 2.541533 1.097256 7 H 4.100858 3.500681 2.183835 2.464181 1.095075 8 H 2.962026 2.901350 2.198432 3.084415 1.096172 9 Si 3.752012 2.820002 1.928289 2.443808 2.880253 10 C 3.907915 3.584376 3.131912 4.025371 3.550002 11 H 4.905166 4.545923 4.091204 4.876734 4.575787 12 H 3.301924 3.262962 3.295151 4.277827 3.812299 13 H 4.162110 4.007420 3.391152 4.337068 3.308546 14 C 4.436889 3.392787 3.121626 3.252803 4.488667 15 H 5.377960 4.423287 4.078674 4.238512 5.325351 16 H 4.870320 3.662211 3.326136 3.082943 4.756406 17 H 3.987559 3.120866 3.353895 3.620100 4.779594 18 C 5.411811 4.420256 3.107081 3.177129 3.523736 19 C 6.123833 4.963660 3.625634 3.239182 4.125173 20 C 7.437034 6.304265 4.909848 4.479333 5.165080 21 C 8.082475 7.078598 5.639652 5.426511 5.649440 22 C 7.575615 6.725041 5.332605 5.398685 5.235005 23 C 6.288850 5.484514 4.176688 4.418841 4.210265 24 H 6.155338 5.547428 4.386710 4.870204 4.312321 25 H 8.324521 7.577807 6.211344 6.373144 5.969631 26 H 9.133714 8.130441 6.676210 6.413948 6.607925 27 H 8.099207 6.903403 5.555795 4.942928 5.860414 28 H 5.849837 4.584612 3.396799 2.742588 4.163308 29 C 1.503391 2.519203 3.948445 4.592132 4.512571 30 H 2.162271 3.238499 4.590410 5.157928 4.917910 31 H 2.163125 3.249584 4.585868 5.363142 5.097434 32 H 2.160991 2.668960 4.175610 4.629828 5.034823 33 H 1.090124 2.102919 2.801680 3.717143 2.707540 34 H 2.083268 1.092341 2.205336 2.394360 3.510809 6 7 8 9 10 6 H 0.000000 7 H 1.775654 0.000000 8 H 1.766103 1.764866 0.000000 9 Si 3.865068 3.070603 3.086987 0.000000 10 C 4.548808 3.879591 3.114550 1.891818 0.000000 11 H 5.605706 4.778007 4.158688 2.508165 1.096366 12 H 4.659194 4.401098 3.292986 2.488463 1.095878 13 H 4.295291 3.529242 2.640389 2.522886 1.095990 14 C 5.302201 4.776078 4.801398 1.895335 3.094325 15 H 6.223155 5.500495 5.537136 2.501769 3.313124 16 H 5.455641 4.959907 5.284900 2.517902 4.058131 17 H 5.485790 5.282743 4.999188 2.511343 3.300897 18 C 4.520574 3.066145 3.874641 1.896342 3.106434 19 C 4.934021 3.538288 4.758151 2.879408 4.425396 20 C 5.914801 4.373911 5.775874 4.193840 5.549879 21 C 6.475735 4.765596 6.053217 4.727456 5.679918 22 C 6.175994 4.428525 5.396409 4.210663 4.736575 23 C 5.241300 3.603775 4.289612 2.902587 3.352939 24 H 5.378823 3.860894 4.112829 3.032607 2.817843 25 H 6.907092 5.154461 5.984447 5.058102 5.262518 26 H 7.379184 5.664170 7.014784 5.814510 6.723263 27 H 6.487147 5.070936 6.586040 5.033550 6.527849 28 H 4.830472 3.752005 4.952647 2.993648 4.786327 29 C 4.415380 5.594100 4.410315 4.993124 5.004747 30 H 4.581817 6.005726 4.832465 5.874119 5.915237 31 H 5.131733 6.166408 4.784378 5.312686 4.945374 32 H 4.972935 6.069498 5.105508 5.126431 5.383885 33 H 2.708198 3.778507 2.329234 3.974411 3.816167 34 H 3.705237 4.337697 3.958208 3.196837 4.180251 11 12 13 14 15 11 H 0.000000 12 H 1.770317 0.000000 13 H 1.770359 1.767566 0.000000 14 C 3.273811 3.323840 4.062334 0.000000 15 H 3.118719 3.659087 4.310008 1.096347 0.000000 16 H 4.297045 4.323183 4.939897 1.096743 1.767037 17 H 3.544300 3.159157 4.330145 1.096068 1.771403 18 C 3.363415 4.051195 3.316549 3.083245 3.280101 19 C 4.692936 5.282715 4.680703 3.565266 3.810932 20 C 5.700962 6.494237 5.665684 4.864887 4.946656 21 C 5.693031 6.724312 5.614009 5.625217 5.552906 22 C 4.667510 5.822337 4.548518 5.343810 5.211612 23 C 3.368276 4.432952 3.245512 4.192369 4.147641 24 H 2.719293 3.903546 2.533513 4.426329 4.328037 25 H 5.082841 6.353961 4.935478 6.237862 6.021739 26 H 6.691001 7.780419 6.607144 6.663420 6.542231 27 H 6.703851 7.425068 6.686194 5.495489 5.609640 28 H 5.152981 5.481941 5.179812 3.296855 3.731939 29 C 5.883597 4.179443 5.362934 5.274432 6.173244 30 H 6.846049 5.124706 6.144982 6.268644 7.206661 31 H 5.719823 3.974264 5.300886 5.569408 6.337948 32 H 6.180303 4.587892 5.916633 5.024784 5.931724 33 H 4.863783 3.274805 3.781025 5.033751 5.903980 34 H 5.001499 3.828950 4.797432 3.135052 4.199489 16 17 18 19 20 16 H 0.000000 17 H 1.770506 0.000000 18 C 3.308738 4.046404 0.000000 19 C 3.336542 4.594888 1.408727 0.000000 20 C 4.590162 5.926441 2.447839 1.395047 0.000000 21 C 5.571205 6.686417 2.831267 2.417138 1.396609 22 C 5.563730 6.336936 2.446556 2.782420 2.412832 23 C 4.579863 5.110597 1.406587 2.403261 2.784410 24 H 5.034199 5.200330 2.163567 3.396923 3.871711 25 H 6.547979 7.193591 3.426212 3.869731 3.400197 26 H 6.558285 7.736023 3.918339 3.403479 2.158383 27 H 5.025774 6.540674 3.428104 2.154992 1.087302 28 H 2.773300 4.250621 2.167620 1.089034 2.140576 29 C 5.688944 4.558685 6.763099 7.447519 8.796486 30 H 6.606348 5.597226 7.555169 8.180164 9.492595 31 H 6.146527 4.777632 7.141589 7.976220 9.329136 32 H 5.312081 4.204321 6.918121 7.472978 8.847751 33 H 5.554911 4.717646 5.471601 6.303820 7.536788 34 H 3.206580 2.696941 4.797419 5.157074 6.522942 21 22 23 24 25 21 C 0.000000 22 C 1.395086 0.000000 23 C 2.418479 1.396895 0.000000 24 H 3.394495 2.142767 1.087494 0.000000 25 H 2.156108 1.087328 2.155703 2.460333 0.000000 26 H 1.087072 2.157444 3.405052 4.290505 2.487072 27 H 2.157410 3.399900 3.871697 4.959013 4.301200 28 H 3.394022 3.871229 3.398543 4.310920 4.958556 29 C 9.492827 8.986696 7.668486 7.490908 9.734702 30 H 10.201128 9.728002 8.449171 8.286492 10.468188 31 H 9.919762 9.283576 7.921210 7.604097 9.955282 32 H 9.660009 9.258526 7.951456 7.869756 10.075511 33 H 8.028261 7.410054 6.150341 5.905898 8.060510 34 H 7.437678 7.209830 5.997733 6.156596 8.127376 26 27 28 29 30 26 H 0.000000 27 H 2.487842 0.000000 28 H 4.289322 2.457969 0.000000 29 C 10.555213 9.420444 7.080099 0.000000 30 H 11.241171 10.076103 7.787695 1.098920 0.000000 31 H 10.993700 10.031460 7.706862 1.098947 1.760288 32 H 10.725173 9.395095 6.978474 1.095803 1.773902 33 H 9.053529 8.267796 6.189992 2.207806 2.577895 34 H 8.484270 7.017568 4.592174 2.713017 3.478728 31 32 33 34 31 H 0.000000 32 H 1.773904 0.000000 33 H 2.579860 3.109119 0.000000 34 H 3.488236 2.399532 3.057433 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2948012 0.2965226 0.2921171 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.2890067599 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000070 0.000042 0.000066 Rot= 1.000000 0.000009 0.000006 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943150162 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000684559 -0.000877721 -0.000712730 2 6 -0.001018732 0.001060160 0.001032347 3 6 0.000178734 0.001106292 -0.000027191 4 1 0.000151789 -0.001297008 -0.000297323 5 6 0.000002534 0.000005099 -0.000000870 6 1 -0.000002121 -0.000000230 -0.000001188 7 1 -0.000000171 0.000000128 -0.000001817 8 1 0.000000288 -0.000001369 0.000001224 9 14 -0.000002229 0.000001474 0.000000876 10 6 0.000010136 0.000010050 0.000001086 11 1 0.000000204 -0.000004198 0.000003856 12 1 -0.000000746 -0.000004732 0.000003041 13 1 -0.000001416 -0.000003684 0.000003150 14 6 -0.000002952 0.000005699 0.000002334 15 1 -0.000000020 -0.000002580 0.000001684 16 1 -0.000002599 -0.000000074 -0.000001494 17 1 -0.000001037 -0.000002435 0.000000662 18 6 0.000000374 0.000001300 -0.000002895 19 6 -0.000002424 -0.000000765 -0.000001993 20 6 0.000003939 0.000001415 -0.000000701 21 6 0.000006620 0.000002040 -0.000007056 22 6 -0.000001620 -0.000001068 -0.000004299 23 6 0.000006618 -0.000000877 0.000004377 24 1 0.000002378 -0.000000463 0.000000332 25 1 0.000005912 -0.000000275 -0.000001917 26 1 0.000003293 0.000000116 -0.000003362 27 1 0.000000576 0.000000600 -0.000005127 28 1 -0.000000501 0.000001474 -0.000003903 29 6 -0.000003253 0.000004171 0.000003851 30 1 -0.000004048 -0.000001864 0.000001992 31 1 -0.000002253 -0.000001953 0.000004380 32 1 -0.000005054 -0.000000693 0.000001988 33 1 -0.000002468 0.000001018 0.000001042 34 1 -0.000004309 0.000000952 0.000005644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297008 RMS 0.000280505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041811 RMS 0.000125571 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 30 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.35D-08 DEPred=-6.00D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.78D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00092 0.00116 0.00179 0.00254 0.00264 Eigenvalues --- 0.00336 0.01232 0.01255 0.01958 0.02015 Eigenvalues --- 0.02089 0.02135 0.02146 0.02390 0.02471 Eigenvalues --- 0.02582 0.02640 0.02742 0.02766 0.03039 Eigenvalues --- 0.03159 0.03437 0.03599 0.03967 0.04322 Eigenvalues --- 0.05154 0.05217 0.05334 0.05416 0.05525 Eigenvalues --- 0.07115 0.07139 0.08289 0.08787 0.11942 Eigenvalues --- 0.11985 0.12508 0.12884 0.13471 0.14031 Eigenvalues --- 0.14140 0.14303 0.14555 0.15234 0.15319 Eigenvalues --- 0.15829 0.15917 0.16005 0.16009 0.16063 Eigenvalues --- 0.16131 0.16251 0.16586 0.16653 0.17014 Eigenvalues --- 0.17468 0.18207 0.18917 0.19580 0.19746 Eigenvalues --- 0.19793 0.20273 0.21966 0.22023 0.23478 Eigenvalues --- 0.27976 0.32215 0.32764 0.33620 0.33703 Eigenvalues --- 0.33834 0.33915 0.33955 0.33973 0.34047 Eigenvalues --- 0.34087 0.34121 0.34188 0.34444 0.34531 Eigenvalues --- 0.34570 0.34947 0.35124 0.35128 0.35146 Eigenvalues --- 0.35154 0.35328 0.36295 0.41018 0.41375 Eigenvalues --- 0.43058 0.45601 0.45849 0.46407 0.59743 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.85129372D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06547 -0.06842 0.00295 Iteration 1 RMS(Cart)= 0.00017721 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53145 0.00000 0.00000 0.00000 0.00000 2.53145 R2 2.84100 0.00000 -0.00001 0.00000 0.00000 2.84099 R3 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R4 2.84814 0.00000 0.00000 -0.00001 0.00000 2.84814 R5 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06422 R6 2.08225 0.00000 0.00000 0.00000 0.00001 2.08226 R7 2.90714 0.00000 0.00000 -0.00002 -0.00002 2.90712 R8 3.64394 0.00000 0.00000 0.00003 0.00003 3.64397 R9 2.07351 0.00000 0.00000 0.00000 0.00000 2.07352 R10 2.06939 0.00000 0.00000 0.00000 0.00000 2.06939 R11 2.07146 0.00000 0.00000 0.00000 0.00000 2.07147 R12 3.57502 0.00000 0.00000 -0.00001 -0.00002 3.57500 R13 3.58166 0.00000 0.00000 0.00000 0.00000 3.58167 R14 3.58357 0.00000 -0.00001 0.00000 -0.00001 3.58356 R15 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R16 2.07091 0.00000 0.00000 0.00000 0.00001 2.07091 R17 2.07112 0.00000 0.00000 0.00001 0.00001 2.07113 R18 2.07179 0.00000 0.00000 -0.00001 0.00000 2.07179 R19 2.07254 0.00000 0.00000 0.00000 0.00000 2.07255 R20 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R21 2.66211 0.00000 0.00000 0.00000 0.00000 2.66210 R22 2.65806 0.00000 0.00000 0.00001 0.00001 2.65807 R23 2.63626 0.00000 0.00000 0.00001 0.00001 2.63626 R24 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R25 2.63921 0.00000 0.00000 0.00000 -0.00001 2.63920 R26 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R27 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63975 0.00000 0.00000 -0.00001 -0.00001 2.63974 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R32 2.07666 0.00000 0.00000 0.00001 0.00001 2.07666 R33 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R34 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 A1 2.17604 0.00000 0.00000 0.00000 0.00000 2.17605 A2 2.08615 0.00000 0.00000 0.00001 0.00000 2.08615 A3 2.02084 0.00000 0.00000 -0.00001 -0.00001 2.02084 A4 2.22165 0.00001 -0.00001 -0.00001 -0.00002 2.22163 A5 2.05113 0.00002 0.00000 0.00001 0.00002 2.05115 A6 2.00954 -0.00001 0.00000 -0.00001 -0.00001 2.00953 A7 1.87509 0.00001 0.00000 -0.00002 -0.00002 1.87507 A8 2.00105 -0.00011 -0.00001 0.00001 0.00001 2.00106 A9 1.91521 0.00013 0.00000 0.00004 0.00004 1.91524 A10 1.89087 -0.00035 0.00000 0.00003 0.00002 1.89089 A11 1.81799 0.00037 0.00000 -0.00005 -0.00005 1.81794 A12 1.95266 -0.00002 0.00001 -0.00001 -0.00001 1.95265 A13 1.93668 0.00000 -0.00001 0.00001 0.00000 1.93668 A14 1.93599 0.00000 0.00000 0.00000 0.00001 1.93600 A15 1.95522 0.00000 0.00000 0.00000 0.00000 1.95523 A16 1.88809 0.00000 0.00001 0.00000 0.00001 1.88810 A17 1.87196 0.00000 0.00000 -0.00001 -0.00002 1.87194 A18 1.87275 0.00000 0.00000 0.00000 -0.00001 1.87275 A19 1.92223 0.00000 -0.00002 0.00004 0.00001 1.92225 A20 1.91026 0.00000 0.00000 0.00000 0.00000 1.91026 A21 1.89642 0.00000 0.00001 -0.00003 -0.00002 1.89640 A22 1.91258 0.00000 0.00001 0.00001 0.00001 1.91259 A23 1.92295 0.00000 0.00000 -0.00002 -0.00002 1.92294 A24 1.89913 0.00000 0.00000 0.00001 0.00001 1.89914 A25 1.94334 0.00000 0.00003 0.00003 0.00005 1.94339 A26 1.91842 0.00000 0.00001 0.00001 0.00001 1.91843 A27 1.96294 0.00000 -0.00001 0.00001 0.00000 1.96294 A28 1.87993 0.00000 -0.00001 0.00001 0.00000 1.87993 A29 1.87985 0.00000 0.00000 -0.00002 -0.00002 1.87983 A30 1.87615 0.00000 -0.00001 -0.00003 -0.00005 1.87610 A31 1.93094 0.00000 -0.00001 0.00000 -0.00001 1.93094 A32 1.95148 0.00000 0.00000 0.00000 0.00000 1.95147 A33 1.94357 0.00000 0.00000 -0.00002 -0.00002 1.94355 A34 1.87381 0.00000 0.00000 0.00001 0.00001 1.87382 A35 1.88140 0.00000 0.00001 0.00002 0.00003 1.88142 A36 1.87951 0.00000 0.00001 -0.00001 -0.00001 1.87951 A37 2.10283 0.00000 0.00000 -0.00001 -0.00002 2.10282 A38 2.13449 0.00000 0.00000 0.00001 0.00002 2.13451 A39 2.04586 0.00000 0.00000 0.00000 0.00000 2.04586 A40 2.12284 0.00000 0.00000 0.00000 0.00001 2.12284 A41 2.09211 0.00000 0.00000 0.00000 0.00000 2.09210 A42 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09366 A44 2.09393 0.00000 0.00000 0.00000 0.00000 2.09392 A45 2.09559 0.00000 0.00000 0.00000 0.00001 2.09560 A46 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A47 2.09750 0.00000 0.00000 0.00001 0.00001 2.09751 A48 2.09821 0.00000 0.00000 -0.00001 -0.00001 2.09820 A49 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A50 2.09567 0.00000 0.00000 -0.00001 -0.00001 2.09566 A51 2.09233 0.00000 0.00000 0.00000 0.00000 2.09234 A52 2.12134 0.00000 0.00000 0.00000 0.00000 2.12134 A53 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A54 2.07113 0.00000 0.00000 0.00000 0.00001 2.07113 A55 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A56 1.94611 0.00000 0.00000 -0.00001 -0.00001 1.94611 A57 1.94648 0.00000 0.00000 0.00002 0.00002 1.94650 A58 1.85762 0.00000 0.00000 -0.00001 -0.00001 1.85761 A59 1.88237 0.00000 -0.00001 0.00000 -0.00001 1.88236 A60 1.88234 0.00000 0.00000 0.00001 0.00001 1.88235 D1 3.11283 0.00027 0.00000 -0.00003 -0.00002 3.11280 D2 0.01838 -0.00027 0.00001 0.00006 0.00008 0.01846 D3 -0.04806 0.00027 0.00000 -0.00003 -0.00003 -0.04809 D4 3.14067 -0.00027 0.00001 0.00006 0.00008 3.14075 D5 2.08784 0.00000 -0.00003 0.00000 -0.00004 2.08781 D6 -2.12233 0.00000 -0.00003 -0.00002 -0.00005 -2.12239 D7 -0.01686 0.00000 -0.00003 -0.00001 -0.00004 -0.01690 D8 -1.03510 0.00000 -0.00004 0.00000 -0.00004 -1.03514 D9 1.03791 0.00000 -0.00004 -0.00002 -0.00005 1.03786 D10 -3.13980 0.00000 -0.00003 0.00000 -0.00003 -3.13984 D11 2.53073 -0.00104 0.00000 0.00000 0.00000 2.53073 D12 0.42824 -0.00054 0.00001 -0.00003 -0.00002 0.42823 D13 -1.78633 -0.00054 0.00000 -0.00005 -0.00005 -1.78638 D14 -0.65705 -0.00052 -0.00001 -0.00009 -0.00010 -0.65715 D15 -2.75953 -0.00002 0.00000 -0.00012 -0.00012 -2.75965 D16 1.30908 -0.00001 -0.00001 -0.00014 -0.00015 1.30893 D17 0.94199 -0.00013 -0.00005 -0.00008 -0.00012 0.94187 D18 3.04123 -0.00013 -0.00004 -0.00007 -0.00011 3.04113 D19 -1.14971 -0.00013 -0.00004 -0.00007 -0.00011 -1.14981 D20 -1.15175 0.00018 -0.00004 -0.00008 -0.00012 -1.15186 D21 0.94750 0.00018 -0.00003 -0.00007 -0.00010 0.94740 D22 3.03974 0.00018 -0.00003 -0.00007 -0.00010 3.03964 D23 3.13721 -0.00005 -0.00004 -0.00003 -0.00007 3.13714 D24 -1.04673 -0.00005 -0.00004 -0.00002 -0.00005 -1.04678 D25 1.04551 -0.00005 -0.00004 -0.00002 -0.00005 1.04546 D26 1.19320 -0.00010 -0.00001 0.00019 0.00017 1.19337 D27 -0.91055 -0.00010 -0.00001 0.00015 0.00015 -0.91040 D28 -2.98220 -0.00010 -0.00002 0.00016 0.00015 -2.98205 D29 -3.08705 0.00016 -0.00001 0.00016 0.00014 -3.08691 D30 1.09239 0.00015 -0.00001 0.00012 0.00012 1.09250 D31 -0.97927 0.00015 -0.00002 0.00013 0.00012 -0.97915 D32 -1.04834 -0.00005 -0.00001 0.00015 0.00014 -1.04821 D33 3.13110 -0.00005 0.00000 0.00012 0.00011 3.13121 D34 1.05944 -0.00005 -0.00001 0.00013 0.00011 1.05956 D35 -3.06759 0.00000 0.00002 0.00003 0.00005 -3.06754 D36 -0.98583 0.00000 0.00003 0.00007 0.00010 -0.98573 D37 1.10379 0.00000 0.00001 0.00003 0.00005 1.10384 D38 -0.96524 0.00000 0.00001 0.00006 0.00007 -0.96517 D39 1.11652 0.00000 0.00002 0.00010 0.00012 1.11663 D40 -3.07704 0.00000 0.00000 0.00006 0.00006 -3.07698 D41 1.12381 0.00000 0.00002 0.00006 0.00008 1.12389 D42 -3.07762 0.00000 0.00003 0.00010 0.00013 -3.07749 D43 -0.98799 0.00000 0.00001 0.00006 0.00007 -0.98792 D44 -3.10311 0.00000 -0.00001 0.00005 0.00004 -3.10307 D45 -1.01546 0.00000 -0.00002 0.00007 0.00005 -1.01542 D46 1.08808 0.00000 -0.00001 0.00004 0.00002 1.08810 D47 1.07046 0.00000 0.00002 0.00000 0.00002 1.07048 D48 -3.12508 0.00000 0.00000 0.00002 0.00002 -3.12506 D49 -1.02154 0.00000 0.00001 -0.00001 0.00000 -1.02154 D50 -1.03313 0.00000 0.00001 0.00002 0.00002 -1.03311 D51 1.05451 0.00000 0.00000 0.00003 0.00003 1.05454 D52 -3.12513 0.00000 0.00000 0.00000 0.00000 -3.12513 D53 1.08141 0.00000 -0.00004 -0.00009 -0.00013 1.08128 D54 -2.05821 0.00000 -0.00005 -0.00007 -0.00012 -2.05833 D55 -3.09444 0.00000 -0.00006 -0.00007 -0.00013 -3.09457 D56 0.04913 0.00000 -0.00007 -0.00005 -0.00012 0.04901 D57 -0.99725 0.00000 -0.00005 -0.00007 -0.00012 -0.99737 D58 2.14632 0.00000 -0.00006 -0.00005 -0.00011 2.14621 D59 -3.13932 0.00000 0.00000 0.00001 0.00001 -3.13931 D60 0.00407 0.00000 0.00000 0.00001 0.00001 0.00408 D61 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D62 -3.13940 0.00000 0.00001 -0.00001 0.00000 -3.13940 D63 3.14042 0.00000 0.00001 -0.00002 -0.00001 3.14041 D64 -0.00341 0.00000 0.00000 -0.00001 -0.00001 -0.00342 D65 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D66 3.14009 0.00000 -0.00001 0.00000 0.00000 3.14009 D67 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 D68 -3.14123 0.00000 0.00000 -0.00002 -0.00002 -3.14125 D69 3.13895 0.00000 -0.00001 0.00001 0.00000 3.13895 D70 -0.00141 0.00000 -0.00001 -0.00001 -0.00002 -0.00143 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.14078 0.00000 0.00000 -0.00001 -0.00001 -3.14079 D73 3.14057 0.00000 -0.00001 0.00002 0.00002 3.14058 D74 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D75 0.00091 0.00000 0.00001 0.00000 0.00000 0.00091 D76 -3.14055 0.00000 0.00000 -0.00001 0.00000 -3.14055 D77 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D78 0.00044 0.00000 0.00000 0.00001 0.00001 0.00045 D79 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D80 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D81 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D82 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-9.706781D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5072 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1019 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5384 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9283 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0962 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8918 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8953 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8963 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0959 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0961 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.395 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6782 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.5275 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7858 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2911 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.5213 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.138 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4349 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.652 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 109.7332 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 108.3388 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 104.1629 -DE/DX = 0.0004 ! ! A12 A(5,3,9) 111.8791 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9634 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9242 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.0261 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1798 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2552 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.3009 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.1358 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.4501 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6568 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5828 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1771 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8119 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3451 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9173 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.468 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7118 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7075 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4952 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.6348 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8114 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.3583 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3615 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.796 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.688 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4833 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2972 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2193 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6296 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8689 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5014 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9584 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9732 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0684 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6033 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.178 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2187 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0454 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0728 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8819 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5439 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7891 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6669 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4368 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.504 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5252 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4337 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8521 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8503 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.3519 -DE/DX = 0.0003 ! ! D2 D(29,1,2,34) 1.053 -DE/DX = -0.0003 ! ! D3 D(33,1,2,3) -2.7539 -DE/DX = 0.0003 ! ! D4 D(33,1,2,34) 179.9472 -DE/DX = -0.0003 ! ! D5 D(2,1,29,30) 119.6245 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.6008 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.9661 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.3069 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.4677 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.8975 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 144.9999 -DE/DX = -0.001 ! ! D12 D(1,2,3,5) 24.5366 -DE/DX = -0.0005 ! ! D13 D(1,2,3,9) -102.3493 -DE/DX = -0.0005 ! ! D14 D(34,2,3,4) -37.6461 -DE/DX = -0.0005 ! ! D15 D(34,2,3,5) -158.1094 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 75.0047 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.972 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 174.2499 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -65.8734 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -65.9903 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 54.2876 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 174.1643 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) 179.749 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -59.9731 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 59.9035 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 68.3652 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -52.1704 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -170.8676 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -176.8751 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 62.5893 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -56.1079 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -60.0657 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 179.3987 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 60.7015 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -175.7599 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.4841 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 63.2427 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.3041 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.9717 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.3015 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.3896 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.3346 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.6078 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.7951 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.1816 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.3422 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.3329 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.0537 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -58.5298 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.1942 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.4192 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.057 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.9601 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.9268 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.2982 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.815 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.1381 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.975 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8696 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.233 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0228 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8746 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9329 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.1955 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0426 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9142 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0502 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9795 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8485 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0807 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0121 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9534 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9413 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0242 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.052 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9403 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9825 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0252 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0806 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9536 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9117 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01115386 RMS(Int)= 0.00513322 Iteration 2 RMS(Cart)= 0.00010910 RMS(Int)= 0.00513302 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00513302 Iteration 1 RMS(Cart)= 0.00683631 RMS(Int)= 0.00312578 Iteration 2 RMS(Cart)= 0.00417972 RMS(Int)= 0.00347808 Iteration 3 RMS(Cart)= 0.00255167 RMS(Int)= 0.00397411 Iteration 4 RMS(Cart)= 0.00155637 RMS(Int)= 0.00434632 Iteration 5 RMS(Cart)= 0.00094878 RMS(Int)= 0.00459243 Iteration 6 RMS(Cart)= 0.00057820 RMS(Int)= 0.00474833 Iteration 7 RMS(Cart)= 0.00035229 RMS(Int)= 0.00484529 Iteration 8 RMS(Cart)= 0.00021462 RMS(Int)= 0.00490504 Iteration 9 RMS(Cart)= 0.00013074 RMS(Int)= 0.00494168 Iteration 10 RMS(Cart)= 0.00007964 RMS(Int)= 0.00496409 Iteration 11 RMS(Cart)= 0.00004851 RMS(Int)= 0.00497777 Iteration 12 RMS(Cart)= 0.00002955 RMS(Int)= 0.00498612 Iteration 13 RMS(Cart)= 0.00001800 RMS(Int)= 0.00499121 Iteration 14 RMS(Cart)= 0.00001096 RMS(Int)= 0.00499431 Iteration 15 RMS(Cart)= 0.00000668 RMS(Int)= 0.00499620 Iteration 16 RMS(Cart)= 0.00000407 RMS(Int)= 0.00499735 Iteration 17 RMS(Cart)= 0.00000248 RMS(Int)= 0.00499805 Iteration 18 RMS(Cart)= 0.00000151 RMS(Int)= 0.00499848 Iteration 19 RMS(Cart)= 0.00000092 RMS(Int)= 0.00499874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564761 -0.324922 0.643529 2 6 0 0.575893 0.358295 0.807365 3 6 0 1.572130 0.214679 1.929174 4 1 0 2.564485 0.467583 1.522259 5 6 0 1.613668 -1.172383 2.593221 6 1 0 1.779317 -1.959910 1.847333 7 1 0 2.419013 -1.227773 3.333190 8 1 0 0.677312 -1.407890 3.112242 9 14 0 1.282231 1.622255 3.214892 10 6 0 -0.361022 1.355272 4.113439 11 1 0 -0.581896 2.184240 4.796117 12 1 0 -1.178707 1.295287 3.386282 13 1 0 -0.372445 0.428995 4.699180 14 6 0 1.254693 3.294945 2.324016 15 1 0 1.129917 4.113440 3.042680 16 1 0 2.186355 3.480003 1.775738 17 1 0 0.428763 3.351042 1.605641 18 6 0 2.715499 1.614262 4.456587 19 6 0 4.035530 1.851858 4.025800 20 6 0 5.108000 1.848855 4.917976 21 6 0 4.885328 1.607103 6.275357 22 6 0 3.587705 1.369553 6.729257 23 6 0 2.520023 1.373138 5.828502 24 1 0 1.517724 1.186123 6.206751 25 1 0 3.405513 1.181437 7.784578 26 1 0 5.718311 1.604674 6.973834 27 1 0 6.116136 2.035824 4.556133 28 1 0 4.235901 2.045480 2.973011 29 6 0 -1.550118 -0.090724 -0.467540 30 1 0 -1.679421 -0.990003 -1.085890 31 1 0 -2.545279 0.163469 -0.076547 32 1 0 -1.228796 0.725380 -1.124489 33 1 0 -0.816282 -1.125454 1.339452 34 1 0 0.783153 1.166496 0.102343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339671 0.000000 3 C 2.551540 1.507173 0.000000 4 H 3.345506 2.116014 1.101957 0.000000 5 C 3.043853 2.570843 1.538384 2.177269 0.000000 6 H 3.101134 2.811376 2.185970 2.571942 1.097265 7 H 4.117319 3.506065 2.183836 2.484927 1.095080 8 H 2.968183 2.905538 2.198427 3.099495 1.096179 9 Si 3.716825 2.809394 1.928311 2.417116 2.882069 10 C 3.860678 3.577974 3.131939 4.007592 3.549577 11 H 4.851822 4.537036 4.091254 4.854356 4.576043 12 H 3.244179 3.256898 3.295145 4.262764 3.809946 13 H 4.129610 4.006316 3.391200 4.326646 3.308189 14 C 4.386102 3.374154 3.121651 3.217506 4.489805 15 H 5.322303 4.405075 4.078698 4.202610 5.326907 16 H 4.829906 3.643679 3.326132 3.046622 4.758249 17 H 3.927526 3.100875 3.353913 3.589234 4.779193 18 C 5.390728 4.412730 3.107079 3.154038 3.528676 19 C 6.110712 4.955617 3.625539 3.216816 4.130827 20 C 7.428083 6.297530 4.909770 4.461869 5.171336 21 C 8.071783 7.073167 5.639631 5.410800 5.655743 22 C 7.559782 6.720302 5.332642 5.382690 5.240711 23 C 6.267635 5.479176 4.176756 4.400652 4.215234 24 H 6.129391 5.543077 4.386835 4.853500 4.316172 25 H 8.308235 7.574022 6.211415 6.358738 5.975061 26 H 9.125409 8.125470 6.676189 6.399942 6.614371 27 H 8.094194 6.896496 5.555670 4.927271 5.866672 28 H 5.838806 4.575181 3.396631 2.718101 4.168332 29 C 1.503413 2.519310 3.947904 4.604451 4.532967 30 H 2.162334 3.238636 4.595046 5.190157 4.941007 31 H 2.163213 3.249765 4.580240 5.362682 5.119473 32 H 2.161010 2.669029 4.175028 4.632571 5.049997 33 H 1.090149 2.103040 2.801471 3.741760 2.734738 34 H 2.081846 1.092338 2.205845 2.382810 3.516331 6 7 8 9 10 6 H 0.000000 7 H 1.775671 0.000000 8 H 1.766108 1.764874 0.000000 9 Si 3.866422 3.070656 3.091641 0.000000 10 C 4.550464 3.874210 3.116985 1.891810 0.000000 11 H 5.607552 4.773619 4.162264 2.508200 1.096368 12 H 4.659890 4.394569 3.290451 2.488473 1.095885 13 H 4.297672 3.521795 2.644713 2.522881 1.095998 14 C 5.302449 4.777976 4.803262 1.895339 3.094334 15 H 6.223837 5.502246 5.540286 2.501771 3.313143 16 H 5.455590 4.964165 5.287244 2.517902 4.058135 17 H 5.485310 5.283092 4.997905 2.511335 3.300895 18 C 4.523202 3.070356 3.885212 1.896346 3.106414 19 C 4.936172 3.546402 4.768456 2.879400 4.425376 20 C 5.917404 4.382675 5.787751 4.193846 5.549874 21 C 6.479066 4.772377 6.066538 4.727471 5.679921 22 C 6.179707 4.432293 5.409933 4.210680 4.736577 23 C 5.244766 3.605763 4.302066 2.902610 3.352937 24 H 5.382423 3.859607 4.124461 3.032636 2.817846 25 H 6.911111 5.156776 5.998201 5.058130 5.262535 26 H 7.382611 5.671192 7.028450 5.814530 6.723270 27 H 6.489337 5.080884 6.597333 5.033548 6.527841 28 H 4.831678 3.760984 4.960717 2.993626 4.786300 29 C 4.465157 5.611811 4.417150 4.951445 4.948759 30 H 4.637605 6.031745 4.832508 5.838835 5.854187 31 H 5.187696 6.181105 4.798191 5.254661 4.873126 32 H 5.009117 6.082122 5.112140 5.093120 5.346558 33 H 2.773336 3.801656 2.335246 3.933311 3.749168 34 H 3.716416 4.341305 3.962090 3.185084 4.175364 11 12 13 14 15 11 H 0.000000 12 H 1.770327 0.000000 13 H 1.770354 1.767547 0.000000 14 C 3.273837 3.323925 4.062345 0.000000 15 H 3.118759 3.659207 4.310013 1.096348 0.000000 16 H 4.297081 4.323248 4.939900 1.096745 1.767044 17 H 3.544290 3.159236 4.330159 1.096070 1.771425 18 C 3.363476 4.051190 3.316490 3.083263 3.280105 19 C 4.693026 5.282710 4.680622 3.565336 3.811018 20 C 5.701074 6.494244 5.665611 4.864954 4.946738 21 C 5.693134 6.724322 5.613951 5.625248 5.552930 22 C 4.667582 5.822343 4.548478 5.343802 5.211572 23 C 3.368324 4.432957 3.245481 4.192353 4.147584 24 H 2.719289 3.903550 2.533525 4.426279 4.327924 25 H 5.082907 6.353979 4.935465 6.237843 6.021676 26 H 6.691110 7.780431 6.607085 6.663460 6.542265 27 H 6.703973 7.425071 6.686108 5.495577 5.609760 28 H 5.153071 5.481931 5.179723 3.296962 3.732083 29 C 5.815411 4.112288 5.324661 5.207927 6.097477 30 H 6.773358 5.047136 6.098260 6.212669 7.140210 31 H 5.628609 3.890978 5.253502 5.478014 6.232087 32 H 6.131911 4.546906 5.893751 4.966143 5.865814 33 H 4.791403 3.190744 3.728414 4.979783 5.842490 34 H 4.993063 3.827497 4.796897 3.112632 4.177356 16 17 18 19 20 16 H 0.000000 17 H 1.770507 0.000000 18 C 3.308766 4.046413 0.000000 19 C 3.336627 4.594942 1.408727 0.000000 20 C 4.590240 5.926498 2.447851 1.395055 0.000000 21 C 5.571245 6.686445 2.831278 2.417141 1.396607 22 C 5.563733 6.336928 2.446560 2.782417 2.412833 23 C 4.579859 5.110580 1.406593 2.403263 2.784419 24 H 5.034165 5.200281 2.163571 3.396925 3.871722 25 H 6.547970 7.193573 3.426220 3.869729 3.400194 26 H 6.558335 7.736059 3.918354 3.403492 2.158392 27 H 5.025875 6.540750 3.428113 2.154998 1.087303 28 H 2.773437 4.250705 2.167618 1.089037 2.140585 29 C 5.634148 4.478817 6.734203 7.427193 8.780449 30 H 6.566132 5.525708 7.537676 8.177176 9.496030 31 H 6.067843 4.672826 7.094356 7.936432 9.292925 32 H 5.259518 4.134636 6.891733 7.450339 8.827715 33 H 5.515107 4.654032 5.449408 6.294516 7.533224 34 H 3.181437 2.675396 4.784757 5.142100 6.508474 21 22 23 24 25 21 C 0.000000 22 C 1.395092 0.000000 23 C 2.418489 1.396895 0.000000 24 H 3.394509 2.142774 1.087497 0.000000 25 H 2.156106 1.087329 2.155708 2.460347 0.000000 26 H 1.087077 2.157447 3.405060 4.290516 2.487060 27 H 2.157411 3.399904 3.871706 4.959025 4.301199 28 H 3.394027 3.871230 3.398545 4.310922 4.958558 29 C 9.474400 8.962339 7.638658 7.455746 9.709486 30 H 10.199453 9.715279 8.427846 8.254687 10.452603 31 H 9.881533 9.240514 7.873385 7.552062 9.911886 32 H 9.639381 9.235528 7.925738 7.842368 10.052676 33 H 8.021121 7.393927 6.125803 5.872100 8.042695 34 H 7.424829 7.198801 5.987347 6.148477 8.117496 26 27 28 29 30 26 H 0.000000 27 H 2.487857 0.000000 28 H 4.289339 2.457977 0.000000 29 C 10.539378 9.409089 7.062491 0.000000 30 H 11.243573 10.087555 7.789728 1.098989 0.000000 31 H 10.957731 9.999378 7.669823 1.099016 1.760393 32 H 10.705993 9.377354 6.956658 1.095835 1.774004 33 H 9.049904 8.270377 6.184488 2.207805 2.577914 34 H 8.471433 7.002334 4.575458 2.711000 3.482334 31 32 33 34 31 H 0.000000 32 H 1.773994 0.000000 33 H 2.579886 3.109142 0.000000 34 H 3.480880 2.397423 3.056414 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2999403 0.2973817 0.2933007 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.0517726935 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.004993 -0.009004 -0.003206 Rot= 1.000000 0.000157 0.000175 -0.000349 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942708065 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799019 -0.001431350 -0.001116681 2 6 -0.002397210 0.002141746 0.002685885 3 6 -0.000506837 0.004581035 0.000201945 4 1 0.000851106 -0.004799556 -0.000591400 5 6 0.001195463 0.000505720 -0.001415565 6 1 -0.000002050 -0.000098032 0.000052809 7 1 0.000014299 -0.000029237 -0.000026572 8 1 0.000014977 0.000353996 -0.000178366 9 14 -0.001127499 -0.000218250 0.000887935 10 6 -0.000013559 0.000218250 0.000189561 11 1 -0.000077458 -0.000024275 0.000049356 12 1 0.000041201 0.000024644 0.000011237 13 1 0.000027153 -0.000010758 0.000030320 14 6 0.000064087 -0.000027565 -0.000091196 15 1 0.000039426 -0.000047478 0.000029534 16 1 0.000020256 0.000060514 -0.000022875 17 1 0.000027209 -0.000012029 0.000061125 18 6 0.000040000 0.000008111 -0.000070637 19 6 0.000006942 -0.000011787 0.000037530 20 6 0.000018197 0.000000221 -0.000011500 21 6 0.000010738 0.000004179 -0.000013686 22 6 -0.000008216 -0.000006763 -0.000014903 23 6 -0.000001968 -0.000026271 0.000030470 24 1 0.000010653 0.000004563 -0.000016318 25 1 0.000004009 0.000001088 -0.000003379 26 1 0.000001721 0.000003304 -0.000008154 27 1 0.000000371 0.000000286 -0.000003556 28 1 0.000023205 0.000023561 0.000001134 29 6 0.000045959 -0.000182310 -0.000063131 30 1 -0.000041274 0.000070280 -0.000035014 31 1 0.000042764 -0.000018389 0.000022277 32 1 -0.000008793 -0.000019649 0.000007227 33 1 0.000120131 -0.000278801 -0.000079848 34 1 0.000765979 -0.000758999 -0.000535563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004799556 RMS 0.000855077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923143 RMS 0.000432831 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 31 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00092 0.00116 0.00179 0.00254 0.00264 Eigenvalues --- 0.00336 0.01236 0.01255 0.01957 0.02014 Eigenvalues --- 0.02089 0.02135 0.02146 0.02390 0.02471 Eigenvalues --- 0.02582 0.02640 0.02742 0.02764 0.03039 Eigenvalues --- 0.03156 0.03403 0.03598 0.03968 0.04354 Eigenvalues --- 0.05153 0.05215 0.05335 0.05417 0.05526 Eigenvalues --- 0.07115 0.07139 0.08290 0.08788 0.11943 Eigenvalues --- 0.11982 0.12513 0.12888 0.13482 0.14031 Eigenvalues --- 0.14135 0.14301 0.14555 0.15223 0.15314 Eigenvalues --- 0.15827 0.15914 0.16005 0.16009 0.16063 Eigenvalues --- 0.16128 0.16246 0.16580 0.16647 0.17011 Eigenvalues --- 0.17471 0.18205 0.18914 0.19579 0.19747 Eigenvalues --- 0.19793 0.20264 0.21966 0.22023 0.23478 Eigenvalues --- 0.27977 0.32215 0.32766 0.33620 0.33703 Eigenvalues --- 0.33833 0.33915 0.33955 0.33973 0.34047 Eigenvalues --- 0.34087 0.34121 0.34188 0.34444 0.34531 Eigenvalues --- 0.34569 0.34947 0.35124 0.35128 0.35146 Eigenvalues --- 0.35154 0.35331 0.36293 0.41018 0.41375 Eigenvalues --- 0.43059 0.45601 0.45849 0.46407 0.59744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.01417557D-04 EMin= 9.24104959D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01880035 RMS(Int)= 0.00036734 Iteration 2 RMS(Cart)= 0.00041640 RMS(Int)= 0.00004043 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004043 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000206 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53161 0.00028 0.00000 0.00016 0.00016 2.53177 R2 2.84104 0.00000 0.00000 -0.00007 -0.00007 2.84097 R3 2.06008 0.00013 0.00000 0.00040 0.00040 2.06048 R4 2.84814 -0.00026 0.00000 0.00073 0.00073 2.84887 R5 2.06422 -0.00007 0.00000 -0.00015 -0.00015 2.06407 R6 2.08240 -0.00012 0.00000 -0.00106 -0.00106 2.08134 R7 2.90712 -0.00130 0.00000 0.00019 0.00019 2.90731 R8 3.64398 0.00084 0.00000 0.00100 0.00100 3.64498 R9 2.07353 0.00003 0.00000 -0.00023 -0.00023 2.07330 R10 2.06940 -0.00001 0.00000 0.00017 0.00017 2.06957 R11 2.07148 -0.00017 0.00000 -0.00016 -0.00016 2.07131 R12 3.57500 0.00012 0.00000 -0.00001 -0.00001 3.57499 R13 3.58167 -0.00001 0.00000 -0.00038 -0.00038 3.58129 R14 3.58357 0.00003 0.00000 0.00044 0.00044 3.58402 R15 2.07184 0.00003 0.00000 -0.00003 -0.00003 2.07181 R16 2.07092 -0.00004 0.00000 -0.00011 -0.00011 2.07081 R17 2.07114 0.00002 0.00000 0.00005 0.00005 2.07119 R18 2.07180 -0.00002 0.00000 -0.00007 -0.00007 2.07172 R19 2.07255 0.00004 0.00000 0.00000 0.00000 2.07255 R20 2.07127 -0.00006 0.00000 -0.00004 -0.00004 2.07124 R21 2.66211 0.00003 0.00000 0.00003 0.00003 2.66214 R22 2.65807 0.00000 0.00000 0.00004 0.00004 2.65812 R23 2.63627 0.00000 0.00000 0.00000 0.00000 2.63628 R24 2.05798 0.00000 0.00000 0.00004 0.00004 2.05802 R25 2.63920 -0.00001 0.00000 -0.00002 -0.00002 2.63919 R26 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R27 2.63634 0.00001 0.00000 0.00003 0.00003 2.63637 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63975 -0.00001 0.00000 -0.00006 -0.00006 2.63969 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05507 -0.00001 0.00000 -0.00001 -0.00001 2.05506 R32 2.07679 -0.00003 0.00000 -0.00008 -0.00008 2.07671 R33 2.07684 -0.00004 0.00000 -0.00018 -0.00018 2.07666 R34 2.07083 -0.00002 0.00000 -0.00012 -0.00012 2.07071 A1 2.17606 0.00008 0.00000 -0.00004 -0.00004 2.17603 A2 2.08619 -0.00005 0.00000 0.00005 0.00004 2.08623 A3 2.02078 -0.00003 0.00000 -0.00008 -0.00008 2.02070 A4 2.22085 0.00000 0.00000 0.00081 0.00071 2.22156 A5 2.04874 0.00030 0.00000 0.00179 0.00168 2.05042 A6 2.01029 -0.00019 0.00000 -0.00053 -0.00064 2.00966 A7 1.87395 0.00042 0.00000 0.00233 0.00191 1.87586 A8 2.00981 -0.00067 0.00000 -0.00741 -0.00746 2.00235 A9 1.90429 0.00068 0.00000 0.00871 0.00867 1.91296 A10 1.91985 -0.00183 0.00000 -0.02560 -0.02563 1.89422 A11 1.78654 0.00166 0.00000 0.02667 0.02663 1.81316 A12 1.95455 0.00001 0.00000 -0.00081 -0.00073 1.95382 A13 1.93668 0.00025 0.00000 -0.00034 -0.00034 1.93634 A14 1.93600 0.00010 0.00000 0.00031 0.00031 1.93631 A15 1.95522 -0.00057 0.00000 0.00047 0.00047 1.95569 A16 1.88810 -0.00009 0.00000 0.00060 0.00060 1.88870 A17 1.87194 0.00013 0.00000 -0.00021 -0.00021 1.87173 A18 1.87275 0.00019 0.00000 -0.00085 -0.00085 1.87191 A19 1.92225 0.00032 0.00000 0.00190 0.00191 1.92415 A20 1.91027 -0.00012 0.00000 -0.00142 -0.00142 1.90885 A21 1.89640 -0.00013 0.00000 -0.00041 -0.00041 1.89599 A22 1.91259 -0.00003 0.00000 0.00053 0.00053 1.91312 A23 1.92294 -0.00009 0.00000 -0.00106 -0.00106 1.92188 A24 1.89914 0.00005 0.00000 0.00042 0.00042 1.89956 A25 1.94339 0.00014 0.00000 -0.00097 -0.00097 1.94242 A26 1.91843 -0.00005 0.00000 0.00062 0.00062 1.91905 A27 1.96293 -0.00004 0.00000 0.00027 0.00027 1.96321 A28 1.87993 -0.00004 0.00000 -0.00007 -0.00007 1.87986 A29 1.87983 -0.00005 0.00000 -0.00020 -0.00020 1.87963 A30 1.87610 0.00004 0.00000 0.00036 0.00036 1.87646 A31 1.93094 -0.00009 0.00000 0.00089 0.00089 1.93182 A32 1.95147 0.00009 0.00000 -0.00016 -0.00016 1.95131 A33 1.94355 -0.00002 0.00000 -0.00162 -0.00162 1.94193 A34 1.87382 -0.00002 0.00000 0.00023 0.00023 1.87404 A35 1.88142 0.00004 0.00000 0.00081 0.00081 1.88224 A36 1.87951 -0.00001 0.00000 -0.00007 -0.00007 1.87944 A37 2.10282 0.00008 0.00000 -0.00011 -0.00011 2.10271 A38 2.13451 -0.00006 0.00000 0.00021 0.00021 2.13472 A39 2.04586 -0.00002 0.00000 -0.00010 -0.00010 2.04576 A40 2.12284 0.00001 0.00000 0.00007 0.00007 2.12292 A41 2.09210 0.00002 0.00000 0.00000 0.00000 2.09210 A42 2.06824 -0.00003 0.00000 -0.00007 -0.00007 2.06816 A43 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09364 A44 2.09393 0.00001 0.00000 0.00001 0.00001 2.09394 A45 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A46 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08745 A47 2.09751 0.00000 0.00000 0.00005 0.00005 2.09756 A48 2.09820 0.00000 0.00000 -0.00003 -0.00003 2.09817 A49 2.09519 0.00001 0.00000 0.00002 0.00002 2.09521 A50 2.09565 0.00000 0.00000 -0.00003 -0.00003 2.09562 A51 2.09234 -0.00001 0.00000 0.00001 0.00001 2.09235 A52 2.12134 0.00001 0.00000 0.00005 0.00005 2.12139 A53 2.09071 -0.00002 0.00000 -0.00005 -0.00005 2.09066 A54 2.07114 0.00001 0.00000 0.00000 0.00000 2.07114 A55 1.94493 0.00013 0.00000 0.00038 0.00038 1.94530 A56 1.94613 -0.00007 0.00000 -0.00029 -0.00029 1.94585 A57 1.94645 -0.00001 0.00000 -0.00012 -0.00012 1.94633 A58 1.85761 -0.00002 0.00000 -0.00008 -0.00008 1.85753 A59 1.88240 -0.00005 0.00000 0.00003 0.00003 1.88244 A60 1.88235 0.00002 0.00000 0.00008 0.00008 1.88243 D1 3.09044 0.00075 0.00000 0.01536 0.01537 3.10581 D2 0.04081 -0.00072 0.00000 -0.01353 -0.01353 0.02728 D3 -0.07045 0.00059 0.00000 0.01091 0.01092 -0.05953 D4 -3.12008 -0.00089 0.00000 -0.01798 -0.01798 -3.13807 D5 2.08781 -0.00008 0.00000 -0.00425 -0.00425 2.08356 D6 -2.12237 -0.00007 0.00000 -0.00429 -0.00429 -2.12666 D7 -0.01690 -0.00010 0.00000 -0.00447 -0.00447 -0.02136 D8 -1.03513 0.00008 0.00000 0.00005 0.00005 -1.03508 D9 1.03787 0.00009 0.00000 0.00001 0.00001 1.03788 D10 -3.13984 0.00006 0.00000 -0.00017 -0.00017 -3.14001 D11 2.61799 -0.00292 0.00000 0.00000 0.00000 2.61799 D12 0.47346 -0.00042 0.00000 0.03639 0.03641 0.50987 D13 -1.74137 -0.00049 0.00000 0.03593 0.03597 -1.70541 D14 -0.61383 -0.00145 0.00000 0.02845 0.02843 -0.58540 D15 -2.75836 0.00105 0.00000 0.06484 0.06484 -2.69352 D16 1.31000 0.00098 0.00000 0.06438 0.06439 1.37439 D17 0.95264 -0.00065 0.00000 -0.01130 -0.01123 0.94141 D18 3.05190 -0.00053 0.00000 -0.01056 -0.01049 3.04141 D19 -1.13904 -0.00060 0.00000 -0.01111 -0.01104 -1.15008 D20 -1.16721 0.00070 0.00000 0.01072 0.01064 -1.15658 D21 0.93205 0.00081 0.00000 0.01146 0.01137 0.94342 D22 3.02429 0.00074 0.00000 0.01091 0.01083 3.03512 D23 -3.14150 -0.00024 0.00000 -0.00610 -0.00609 3.13560 D24 -1.04224 -0.00012 0.00000 -0.00537 -0.00535 -1.04759 D25 1.05001 -0.00020 0.00000 -0.00591 -0.00590 1.04411 D26 1.20192 -0.00060 0.00000 -0.00081 -0.00087 1.20105 D27 -0.90184 -0.00068 0.00000 -0.00175 -0.00181 -0.90365 D28 -2.97350 -0.00060 0.00000 -0.00120 -0.00126 -2.97476 D29 -3.09964 0.00092 0.00000 0.01783 0.01789 -3.08175 D30 1.07978 0.00084 0.00000 0.01689 0.01695 1.09672 D31 -0.99188 0.00092 0.00000 0.01744 0.01750 -0.97438 D32 -1.04400 -0.00027 0.00000 0.00269 0.00269 -1.04131 D33 3.13542 -0.00035 0.00000 0.00175 0.00175 3.13717 D34 1.06376 -0.00027 0.00000 0.00230 0.00230 1.06606 D35 -3.06754 -0.00002 0.00000 0.00002 0.00002 -3.06752 D36 -0.98573 -0.00001 0.00000 -0.00028 -0.00028 -0.98601 D37 1.10384 -0.00002 0.00000 0.00078 0.00078 1.10462 D38 -0.96517 0.00001 0.00000 -0.00021 -0.00021 -0.96537 D39 1.11664 0.00002 0.00000 -0.00051 -0.00050 1.11613 D40 -3.07698 0.00001 0.00000 0.00056 0.00056 -3.07642 D41 1.12389 0.00000 0.00000 -0.00001 -0.00001 1.12388 D42 -3.07749 0.00001 0.00000 -0.00031 -0.00031 -3.07780 D43 -0.98792 -0.00001 0.00000 0.00075 0.00075 -0.98716 D44 -3.10307 0.00017 0.00000 -0.00636 -0.00636 -3.10942 D45 -1.01542 0.00015 0.00000 -0.00558 -0.00558 -1.02100 D46 1.08810 0.00019 0.00000 -0.00690 -0.00690 1.08120 D47 1.07048 -0.00012 0.00000 -0.00814 -0.00814 1.06234 D48 -3.12506 -0.00014 0.00000 -0.00736 -0.00736 -3.13242 D49 -1.02154 -0.00011 0.00000 -0.00869 -0.00869 -1.03023 D50 -1.03311 -0.00002 0.00000 -0.00743 -0.00743 -1.04054 D51 1.05454 -0.00004 0.00000 -0.00665 -0.00665 1.04789 D52 -3.12513 0.00000 0.00000 -0.00797 -0.00797 -3.13310 D53 1.08128 -0.00014 0.00000 -0.00160 -0.00161 1.07967 D54 -2.05833 -0.00014 0.00000 -0.00173 -0.00173 -2.06006 D55 -3.09457 0.00012 0.00000 -0.00017 -0.00017 -3.09474 D56 0.04901 0.00012 0.00000 -0.00030 -0.00030 0.04871 D57 -0.99737 0.00005 0.00000 0.00010 0.00010 -0.99728 D58 2.14621 0.00005 0.00000 -0.00003 -0.00003 2.14617 D59 -3.13931 0.00000 0.00000 -0.00027 -0.00027 -3.13958 D60 0.00408 0.00001 0.00000 -0.00018 -0.00018 0.00389 D61 0.00040 0.00000 0.00000 -0.00015 -0.00015 0.00025 D62 -3.13940 0.00001 0.00000 -0.00006 -0.00006 -3.13946 D63 3.14041 0.00000 0.00000 0.00022 0.00022 3.14063 D64 -0.00342 0.00000 0.00000 0.00009 0.00009 -0.00334 D65 0.00074 0.00000 0.00000 0.00009 0.00009 0.00084 D66 3.14009 0.00000 0.00000 -0.00004 -0.00004 3.14006 D67 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D68 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D69 3.13895 -0.00001 0.00000 -0.00010 -0.00010 3.13885 D70 -0.00143 -0.00001 0.00000 -0.00009 -0.00009 -0.00151 D71 0.00021 0.00000 0.00000 0.00023 0.00023 0.00044 D72 -3.14079 0.00000 0.00000 0.00006 0.00006 -3.14073 D73 3.14058 0.00000 0.00000 0.00022 0.00022 3.14080 D74 -0.00041 0.00000 0.00000 0.00005 0.00005 -0.00036 D75 0.00091 0.00000 0.00000 -0.00029 -0.00029 0.00062 D76 -3.14055 0.00000 0.00000 -0.00008 -0.00008 -3.14063 D77 -3.14128 0.00000 0.00000 -0.00012 -0.00012 -3.14140 D78 0.00045 0.00000 0.00000 0.00009 0.00009 0.00054 D79 -0.00141 0.00000 0.00000 0.00012 0.00012 -0.00128 D80 -3.14078 0.00000 0.00000 0.00025 0.00025 -3.14053 D81 3.14005 0.00000 0.00000 -0.00008 -0.00008 3.13997 D82 0.00068 0.00000 0.00000 0.00005 0.00005 0.00072 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.088505 0.001800 NO RMS Displacement 0.018800 0.001200 NO Predicted change in Energy=-1.531109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575744 -0.307801 0.654051 2 6 0 0.578040 0.357041 0.801390 3 6 0 1.572011 0.223018 1.926907 4 1 0 2.569214 0.446037 1.515906 5 6 0 1.614370 -1.166496 2.585989 6 1 0 1.775172 -1.951358 1.836418 7 1 0 2.422615 -1.225877 3.322609 8 1 0 0.680279 -1.402769 3.108548 9 14 0 1.279658 1.625063 3.218890 10 6 0 -0.361122 1.352847 4.120367 11 1 0 -0.580784 2.179868 4.805771 12 1 0 -1.180815 1.294036 3.395467 13 1 0 -0.369802 0.425200 4.704035 14 6 0 1.248327 3.299905 2.332619 15 1 0 1.115773 4.116366 3.052142 16 1 0 2.181625 3.490652 1.789093 17 1 0 0.425703 3.352021 1.610193 18 6 0 2.714654 1.615199 4.458932 19 6 0 4.033808 1.855814 4.027080 20 6 0 5.107506 1.851892 4.917778 21 6 0 4.887008 1.606143 6.274786 22 6 0 3.590345 1.365274 6.729724 23 6 0 2.521458 1.369883 5.830450 24 1 0 1.519934 1.180460 6.209537 25 1 0 3.409866 1.173964 7.784764 26 1 0 5.720892 1.603026 6.972181 27 1 0 6.114880 2.041263 4.555080 28 1 0 4.232535 2.052678 2.974558 29 6 0 -1.547217 -0.095653 -0.473501 30 1 0 -1.687945 -1.013669 -1.060980 31 1 0 -2.540660 0.190029 -0.100558 32 1 0 -1.205532 0.690786 -1.155768 33 1 0 -0.847808 -1.078619 1.375649 34 1 0 0.815629 1.124407 0.061301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339754 0.000000 3 C 2.552407 1.507558 0.000000 4 H 3.346913 2.117363 1.101396 0.000000 5 C 3.044066 2.565140 1.538484 2.158024 0.000000 6 H 3.102592 2.798771 2.185721 2.545729 1.097142 7 H 4.117550 3.502090 2.184218 2.465961 1.095169 8 H 2.966665 2.903509 2.198783 3.085882 1.096092 9 Si 3.709026 2.818591 1.928839 2.439921 2.881909 10 C 3.849566 3.590162 3.134451 4.023977 3.550208 11 H 4.839969 4.549796 4.092878 4.873589 4.576493 12 H 3.232236 3.271203 3.298757 4.279553 3.810844 13 H 4.120931 4.016676 3.394695 4.336175 3.310069 14 C 4.377255 3.384434 3.120353 3.249050 4.488532 15 H 5.308985 4.414472 4.078292 4.236015 5.326775 16 H 4.829042 3.656031 3.326869 3.081321 4.758766 17 H 3.912978 3.106006 3.347386 3.612240 4.773061 18 C 5.385329 4.418789 3.107242 3.170094 3.529359 19 C 6.107907 4.959207 3.624527 3.230867 4.130955 20 C 7.425831 6.300420 4.908998 4.471251 5.172032 21 C 8.068302 7.077113 5.639706 5.418944 5.657288 22 C 7.554421 6.725746 5.333429 5.391809 5.242602 23 C 6.261181 5.485815 4.177846 4.412603 4.216937 24 H 6.121291 5.550968 4.388659 4.865238 4.318243 25 H 8.302275 7.579849 6.212607 6.366722 5.977359 26 H 9.122371 8.128965 6.676258 6.406453 6.616076 27 H 8.093243 6.898072 5.554364 4.934883 5.866995 28 H 5.837479 4.577464 3.394645 2.734154 4.167596 29 C 1.503377 2.519325 3.948810 4.603930 4.528004 30 H 2.162539 3.237585 4.591752 5.185990 4.922299 31 H 2.162906 3.250798 4.585386 5.365567 5.130493 32 H 2.160846 2.668891 4.175696 4.631031 5.040048 33 H 1.090359 2.103316 2.802441 3.744368 2.744989 34 H 2.082905 1.092259 2.205698 2.377209 3.501468 6 7 8 9 10 6 H 0.000000 7 H 1.776027 0.000000 8 H 1.765802 1.764327 0.000000 9 Si 3.866207 3.073267 3.088559 0.000000 10 C 4.549499 3.877554 3.114757 1.891804 0.000000 11 H 5.606658 4.776952 4.160064 2.507438 1.096355 12 H 4.658441 4.397724 3.289186 2.488912 1.095826 13 H 4.297926 3.525902 2.643808 2.523101 1.096025 14 C 5.300900 4.779302 4.799988 1.895139 3.094738 15 H 6.223349 5.506409 5.536577 2.502249 3.310493 16 H 5.457373 4.965420 5.285885 2.517596 4.058401 17 H 5.477050 5.279884 4.991784 2.509886 3.304053 18 C 4.525543 3.073797 3.882055 1.896580 3.105455 19 C 4.939130 3.548104 4.765315 2.879542 4.424601 20 C 5.921482 4.384731 5.785021 4.194055 5.548946 21 C 6.483706 4.775868 6.064254 4.727773 5.678780 22 C 6.183797 4.436900 5.407722 4.211023 4.735292 23 C 5.247845 3.610679 4.299568 2.903003 3.351707 24 H 5.384942 3.865183 4.122406 3.033047 2.816508 25 H 6.915394 5.161852 5.996431 5.058505 5.261193 26 H 7.387720 5.674566 7.026396 5.814829 6.722078 27 H 6.493475 5.081929 6.594596 5.033687 6.526982 28 H 4.833870 3.761100 4.957478 2.993666 4.785847 29 C 4.451701 5.607801 4.416036 4.958411 4.960706 30 H 4.611654 6.013119 4.810910 5.838396 5.848694 31 H 5.192669 6.193299 4.817656 5.260502 4.890679 32 H 4.981837 6.073953 5.111130 5.117292 5.384139 33 H 2.802500 3.808938 2.333038 3.903018 3.698969 34 H 3.678600 4.329246 3.961143 3.230534 4.232369 11 12 13 14 15 11 H 0.000000 12 H 1.770224 0.000000 13 H 1.770233 1.767758 0.000000 14 C 3.273623 3.324739 4.062743 0.000000 15 H 3.115051 3.654824 4.308176 1.096309 0.000000 16 H 4.295277 4.325687 4.940006 1.096745 1.767159 17 H 3.549461 3.162816 4.332547 1.096051 1.771902 18 C 3.361408 4.050775 3.315123 3.083756 3.285013 19 C 4.691038 5.282691 4.679391 3.565880 3.817791 20 C 5.698838 6.493967 5.664100 4.865495 4.954025 21 C 5.690687 6.723568 5.612123 5.625789 5.559574 22 C 4.665134 5.821195 4.546418 5.344377 5.216955 23 C 3.365999 4.431898 3.243550 4.192930 4.151880 24 H 2.717056 3.902042 2.531414 4.426771 4.330361 25 H 5.080505 6.352534 4.933297 6.238409 6.026466 26 H 6.688588 7.779583 6.605173 6.663990 6.549099 27 H 6.701790 7.424973 6.684680 5.496076 5.617468 28 H 5.151462 5.482432 5.178926 3.297447 3.738854 29 C 5.829469 4.127276 5.335211 5.217202 6.104325 30 H 6.770765 5.044067 6.086317 6.224559 7.148138 31 H 5.645585 3.910269 5.277503 5.472486 6.222953 32 H 6.176376 4.591107 5.925054 4.999777 5.901658 33 H 4.738648 3.133696 3.683493 4.947833 5.801220 34 H 5.057071 3.889888 4.842429 3.174729 4.241113 16 17 18 19 20 16 H 0.000000 17 H 1.770448 0.000000 18 C 3.305977 4.046129 0.000000 19 C 3.333447 4.593300 1.408744 0.000000 20 C 4.586391 5.925351 2.447918 1.395057 0.000000 21 C 5.567039 6.686536 2.831348 2.417120 1.396597 22 C 5.559816 6.338116 2.446588 2.782368 2.412824 23 C 4.576649 5.111911 1.406615 2.403222 2.784412 24 H 5.031416 5.202594 2.163555 3.396878 3.871709 25 H 6.543981 7.195449 3.426246 3.869678 3.400173 26 H 6.553926 7.736209 3.918423 3.403494 2.158414 27 H 5.022142 6.538898 3.428165 2.155003 1.087297 28 H 2.771161 4.247559 2.167652 1.089059 2.140559 29 C 5.646696 4.485605 6.739396 7.430431 8.783175 30 H 6.586760 5.537321 7.534140 8.176843 9.493953 31 H 6.063404 4.660919 7.101998 7.939513 9.297307 32 H 5.290018 4.170568 6.909939 7.461226 8.836887 33 H 5.497877 4.615996 5.427194 6.282608 7.523320 34 H 3.232696 2.741053 4.815219 5.159364 6.521872 21 22 23 24 25 21 C 0.000000 22 C 1.395106 0.000000 23 C 2.418487 1.396866 0.000000 24 H 3.394502 2.142744 1.087491 0.000000 25 H 2.156098 1.087328 2.155689 2.460330 0.000000 26 H 1.087075 2.157439 3.405038 4.290482 2.487011 27 H 2.157404 3.399899 3.871693 4.959006 4.301182 28 H 3.394000 3.871201 3.398546 4.310923 4.958528 29 C 9.478119 8.967458 7.644718 7.463169 9.715119 30 H 10.193473 9.706430 8.419751 8.244096 10.441293 31 H 9.890431 9.253279 7.886314 7.568796 9.927496 32 H 9.652464 9.253991 7.947255 7.868651 10.073155 33 H 8.006098 7.371291 6.098555 5.837476 8.017398 34 H 7.444165 7.226682 6.021063 6.188699 8.147662 26 27 28 29 30 26 H 0.000000 27 H 2.487902 0.000000 28 H 4.289333 2.457926 0.000000 29 C 10.542728 9.410674 7.064699 0.000000 30 H 11.236977 10.087459 7.793596 1.098950 0.000000 31 H 10.966924 10.001020 7.668244 1.098922 1.760234 32 H 10.717793 9.382218 6.963255 1.095774 1.773943 33 H 9.036604 8.265681 6.178303 2.207884 2.578218 34 H 8.488283 7.008334 4.585194 2.712490 3.478328 31 32 33 34 31 H 0.000000 32 H 1.773919 0.000000 33 H 2.579612 3.109153 0.000000 34 H 3.487683 2.398828 3.057427 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2993038 0.2972302 0.2931680 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8450205775 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002806 0.008382 0.000686 Rot= 1.000000 -0.000651 -0.000248 -0.000393 Ang= -0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942862017 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000986751 -0.001373607 -0.001007175 2 6 -0.001498562 0.001782065 0.001485371 3 6 0.000168446 0.001753517 0.000137590 4 1 0.000265599 -0.001922440 -0.000454052 5 6 -0.000020909 -0.000101641 -0.000009238 6 1 0.000042272 -0.000013619 -0.000000197 7 1 0.000018251 0.000000300 -0.000014050 8 1 -0.000031174 0.000031083 -0.000038839 9 14 0.000071710 -0.000047701 0.000005014 10 6 -0.000001883 -0.000065751 -0.000012292 11 1 -0.000012353 0.000015994 -0.000003099 12 1 -0.000032789 0.000037196 0.000017019 13 1 0.000017384 0.000002362 -0.000004456 14 6 -0.000012548 -0.000025543 -0.000018893 15 1 -0.000005225 0.000010077 0.000004604 16 1 0.000000742 0.000005057 0.000018978 17 1 -0.000000156 0.000013982 0.000017640 18 6 -0.000001983 0.000003499 -0.000016138 19 6 0.000003470 0.000003394 -0.000003724 20 6 -0.000009286 0.000002011 -0.000007424 21 6 -0.000005256 -0.000022722 0.000005790 22 6 0.000023484 0.000013431 0.000006109 23 6 -0.000011250 -0.000001679 -0.000017456 24 1 0.000011632 -0.000005209 -0.000003958 25 1 0.000003621 -0.000002100 0.000000283 26 1 0.000005598 0.000002057 -0.000007872 27 1 0.000004739 0.000006549 -0.000005734 28 1 -0.000003046 -0.000002184 0.000011523 29 6 -0.000019822 -0.000039007 0.000005884 30 1 0.000001455 0.000014337 -0.000000643 31 1 -0.000009715 0.000014515 0.000005273 32 1 0.000006390 0.000002846 0.000004968 33 1 0.000023557 -0.000043386 -0.000001869 34 1 0.000020857 -0.000047686 -0.000098936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922440 RMS 0.000427624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585238 RMS 0.000192540 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 31 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.54D-04 DEPred=-1.53D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.1467D+00 3.8488D-01 Trust test= 1.01D+00 RLast= 1.28D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00116 0.00179 0.00254 0.00264 Eigenvalues --- 0.00336 0.01217 0.01255 0.01952 0.02015 Eigenvalues --- 0.02089 0.02135 0.02146 0.02390 0.02471 Eigenvalues --- 0.02582 0.02640 0.02742 0.02764 0.03050 Eigenvalues --- 0.03158 0.03424 0.03598 0.03966 0.04323 Eigenvalues --- 0.05156 0.05218 0.05334 0.05417 0.05524 Eigenvalues --- 0.07117 0.07137 0.08283 0.08789 0.11942 Eigenvalues --- 0.11989 0.12505 0.12874 0.13510 0.14035 Eigenvalues --- 0.14141 0.14300 0.14557 0.15229 0.15321 Eigenvalues --- 0.15829 0.15918 0.16005 0.16009 0.16063 Eigenvalues --- 0.16129 0.16250 0.16569 0.16649 0.17026 Eigenvalues --- 0.17516 0.18206 0.18916 0.19581 0.19744 Eigenvalues --- 0.19794 0.20230 0.21966 0.22023 0.23478 Eigenvalues --- 0.28011 0.32215 0.32769 0.33623 0.33704 Eigenvalues --- 0.33834 0.33915 0.33959 0.33973 0.34047 Eigenvalues --- 0.34087 0.34121 0.34188 0.34444 0.34531 Eigenvalues --- 0.34573 0.34947 0.35124 0.35128 0.35146 Eigenvalues --- 0.35154 0.35334 0.36288 0.41018 0.41375 Eigenvalues --- 0.43058 0.45601 0.45849 0.46407 0.59754 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.64128651D-06 EMin= 9.24151217D-04 Quartic linear search produced a step of 0.02669. Iteration 1 RMS(Cart)= 0.00271556 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53177 -0.00004 0.00000 -0.00009 -0.00008 2.53168 R2 2.84097 0.00000 0.00000 0.00003 0.00002 2.84100 R3 2.06048 0.00002 0.00001 0.00003 0.00004 2.06052 R4 2.84887 0.00005 0.00002 0.00030 0.00032 2.84919 R5 2.06407 0.00004 0.00000 0.00009 0.00009 2.06416 R6 2.08134 0.00002 -0.00003 0.00009 0.00006 2.08140 R7 2.90731 0.00006 0.00001 0.00032 0.00032 2.90764 R8 3.64498 -0.00005 0.00003 -0.00063 -0.00061 3.64437 R9 2.07330 0.00001 -0.00001 0.00000 -0.00001 2.07329 R10 2.06957 0.00000 0.00000 0.00005 0.00006 2.06963 R11 2.07131 0.00000 0.00000 -0.00003 -0.00004 2.07128 R12 3.57499 0.00002 0.00000 0.00011 0.00011 3.57510 R13 3.58129 0.00000 -0.00001 -0.00002 -0.00003 3.58127 R14 3.58402 -0.00001 0.00001 -0.00001 0.00000 3.58402 R15 2.07181 0.00001 0.00000 0.00004 0.00004 2.07185 R16 2.07081 0.00001 0.00000 0.00004 0.00003 2.07084 R17 2.07119 -0.00001 0.00000 -0.00002 -0.00002 2.07117 R18 2.07172 0.00001 0.00000 0.00004 0.00003 2.07176 R19 2.07255 0.00000 0.00000 -0.00004 -0.00004 2.07251 R20 2.07124 -0.00001 0.00000 -0.00002 -0.00002 2.07121 R21 2.66214 0.00000 0.00000 0.00000 0.00000 2.66214 R22 2.65812 -0.00001 0.00000 -0.00003 -0.00003 2.65809 R23 2.63628 -0.00001 0.00000 -0.00003 -0.00003 2.63625 R24 2.05802 -0.00001 0.00000 -0.00003 -0.00003 2.05799 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.05469 0.00001 0.00000 0.00001 0.00001 2.05471 R27 2.63637 -0.00001 0.00000 -0.00002 -0.00002 2.63635 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63969 0.00002 0.00000 0.00004 0.00004 2.63973 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05506 -0.00001 0.00000 -0.00002 -0.00002 2.05504 R32 2.07671 -0.00001 0.00000 -0.00004 -0.00004 2.07667 R33 2.07666 0.00001 0.00000 0.00004 0.00003 2.07669 R34 2.07071 0.00000 0.00000 0.00001 0.00001 2.07072 A1 2.17603 0.00002 0.00000 0.00001 0.00001 2.17604 A2 2.08623 -0.00002 0.00000 0.00000 0.00000 2.08623 A3 2.02070 0.00000 0.00000 -0.00001 -0.00001 2.02069 A4 2.22156 -0.00007 0.00002 -0.00029 -0.00028 2.22128 A5 2.05042 0.00004 0.00004 -0.00005 0.00000 2.05042 A6 2.00966 0.00007 -0.00002 0.00043 0.00041 2.01006 A7 1.87586 0.00004 0.00005 -0.00017 -0.00013 1.87573 A8 2.00235 -0.00029 -0.00020 -0.00063 -0.00083 2.00152 A9 1.91296 0.00030 0.00023 0.00101 0.00124 1.91420 A10 1.89422 -0.00049 -0.00068 0.00033 -0.00035 1.89387 A11 1.81316 0.00051 0.00071 -0.00102 -0.00031 1.81285 A12 1.95382 0.00000 -0.00002 0.00039 0.00037 1.95419 A13 1.93634 0.00003 -0.00001 0.00007 0.00006 1.93639 A14 1.93631 0.00000 0.00001 0.00013 0.00014 1.93645 A15 1.95569 -0.00007 0.00001 -0.00054 -0.00053 1.95516 A16 1.88870 -0.00002 0.00002 -0.00025 -0.00024 1.88846 A17 1.87173 0.00002 -0.00001 0.00023 0.00023 1.87196 A18 1.87191 0.00004 -0.00002 0.00039 0.00036 1.87227 A19 1.92415 0.00001 0.00005 0.00059 0.00064 1.92479 A20 1.90885 0.00002 -0.00004 -0.00001 -0.00004 1.90880 A21 1.89599 -0.00002 -0.00001 -0.00047 -0.00048 1.89551 A22 1.91312 -0.00002 0.00001 -0.00011 -0.00010 1.91302 A23 1.92188 0.00002 -0.00003 0.00016 0.00013 1.92202 A24 1.89956 -0.00001 0.00001 -0.00017 -0.00016 1.89940 A25 1.94242 -0.00001 -0.00003 -0.00017 -0.00020 1.94222 A26 1.91905 0.00004 0.00002 0.00036 0.00038 1.91943 A27 1.96321 -0.00002 0.00001 -0.00012 -0.00011 1.96309 A28 1.87986 -0.00003 0.00000 -0.00037 -0.00037 1.87949 A29 1.87963 0.00001 -0.00001 0.00007 0.00006 1.87969 A30 1.87646 0.00001 0.00001 0.00023 0.00023 1.87670 A31 1.93182 0.00000 0.00002 -0.00012 -0.00010 1.93173 A32 1.95131 -0.00001 0.00000 -0.00007 -0.00007 1.95124 A33 1.94193 0.00002 -0.00004 0.00022 0.00017 1.94210 A34 1.87404 -0.00001 0.00001 -0.00011 -0.00010 1.87394 A35 1.88224 -0.00001 0.00002 -0.00009 -0.00007 1.88217 A36 1.87944 0.00000 0.00000 0.00017 0.00017 1.87961 A37 2.10271 -0.00001 0.00000 -0.00013 -0.00013 2.10258 A38 2.13472 0.00002 0.00001 0.00015 0.00015 2.13487 A39 2.04576 0.00000 0.00000 -0.00002 -0.00002 2.04574 A40 2.12292 0.00001 0.00000 0.00003 0.00003 2.12295 A41 2.09210 0.00000 0.00000 0.00001 0.00001 2.09211 A42 2.06816 0.00000 0.00000 -0.00004 -0.00004 2.06812 A43 2.09364 0.00000 0.00000 -0.00001 -0.00001 2.09364 A44 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09392 A45 2.09560 0.00000 0.00000 0.00002 0.00002 2.09562 A46 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A47 2.09756 0.00000 0.00000 -0.00003 -0.00002 2.09754 A48 2.09817 0.00001 0.00000 0.00003 0.00003 2.09820 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09235 0.00000 0.00000 0.00000 0.00000 2.09236 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09066 0.00000 0.00000 -0.00001 -0.00002 2.09064 A54 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A55 1.94530 0.00001 0.00001 0.00006 0.00007 1.94537 A56 1.94585 0.00000 -0.00001 0.00001 0.00000 1.94585 A57 1.94633 -0.00002 0.00000 -0.00016 -0.00016 1.94617 A58 1.85753 0.00000 0.00000 0.00012 0.00011 1.85765 A59 1.88244 0.00000 0.00000 0.00002 0.00002 1.88245 A60 1.88243 0.00000 0.00000 -0.00004 -0.00004 1.88240 D1 3.10581 0.00041 0.00041 0.00037 0.00078 3.10659 D2 0.02728 -0.00044 -0.00036 -0.00146 -0.00182 0.02546 D3 -0.05953 0.00040 0.00029 0.00013 0.00042 -0.05912 D4 -3.13807 -0.00045 -0.00048 -0.00170 -0.00218 -3.14025 D5 2.08356 -0.00001 -0.00011 0.00118 0.00107 2.08463 D6 -2.12666 0.00000 -0.00011 0.00138 0.00126 -2.12540 D7 -0.02136 0.00000 -0.00012 0.00123 0.00111 -0.02025 D8 -1.03508 0.00000 0.00000 0.00142 0.00142 -1.03366 D9 1.03788 0.00002 0.00000 0.00162 0.00162 1.03950 D10 -3.14001 0.00001 0.00000 0.00147 0.00147 -3.13854 D11 2.61799 -0.00159 0.00000 0.00000 0.00000 2.61799 D12 0.50987 -0.00080 0.00097 0.00010 0.00107 0.51094 D13 -1.70541 -0.00082 0.00096 -0.00078 0.00018 -1.70523 D14 -0.58540 -0.00075 0.00076 0.00178 0.00254 -0.58286 D15 -2.69352 0.00003 0.00173 0.00188 0.00361 -2.68991 D16 1.37439 0.00001 0.00172 0.00099 0.00271 1.37710 D17 0.94141 -0.00021 -0.00030 0.00304 0.00274 0.94415 D18 3.04141 -0.00022 -0.00028 0.00285 0.00257 3.04398 D19 -1.15008 -0.00021 -0.00029 0.00306 0.00277 -1.14731 D20 -1.15658 0.00029 0.00028 0.00342 0.00371 -1.15287 D21 0.94342 0.00028 0.00030 0.00323 0.00353 0.94695 D22 3.03512 0.00029 0.00029 0.00345 0.00373 3.03885 D23 3.13560 -0.00004 -0.00016 0.00425 0.00409 3.13969 D24 -1.04759 -0.00004 -0.00014 0.00406 0.00391 -1.04367 D25 1.04411 -0.00004 -0.00016 0.00427 0.00411 1.04822 D26 1.20105 -0.00020 -0.00002 -0.00055 -0.00057 1.20048 D27 -0.90365 -0.00020 -0.00005 -0.00077 -0.00082 -0.90447 D28 -2.97476 -0.00018 -0.00003 -0.00028 -0.00032 -2.97508 D29 -3.08175 0.00023 0.00048 -0.00082 -0.00034 -3.08209 D30 1.09672 0.00023 0.00045 -0.00104 -0.00058 1.09614 D31 -0.97438 0.00025 0.00047 -0.00055 -0.00008 -0.97447 D32 -1.04131 -0.00006 0.00007 -0.00082 -0.00075 -1.04206 D33 3.13717 -0.00005 0.00005 -0.00105 -0.00100 3.13617 D34 1.06606 -0.00004 0.00006 -0.00056 -0.00050 1.06556 D35 -3.06752 -0.00001 0.00000 -0.00405 -0.00405 -3.07157 D36 -0.98601 -0.00003 -0.00001 -0.00439 -0.00440 -0.99041 D37 1.10462 0.00000 0.00002 -0.00393 -0.00391 1.10071 D38 -0.96537 0.00001 -0.00001 -0.00376 -0.00377 -0.96914 D39 1.11613 -0.00001 -0.00001 -0.00410 -0.00411 1.11202 D40 -3.07642 0.00001 0.00001 -0.00364 -0.00363 -3.08005 D41 1.12388 0.00000 0.00000 -0.00395 -0.00395 1.11993 D42 -3.07780 -0.00002 -0.00001 -0.00428 -0.00429 -3.08209 D43 -0.98716 0.00001 0.00002 -0.00383 -0.00381 -0.99097 D44 -3.10942 0.00001 -0.00017 -0.00186 -0.00203 -3.11145 D45 -1.02100 0.00000 -0.00015 -0.00212 -0.00227 -1.02327 D46 1.08120 0.00001 -0.00018 -0.00180 -0.00199 1.07921 D47 1.06234 0.00000 -0.00022 -0.00250 -0.00272 1.05962 D48 -3.13242 -0.00001 -0.00020 -0.00277 -0.00297 -3.13539 D49 -1.03023 0.00000 -0.00023 -0.00245 -0.00268 -1.03291 D50 -1.04054 -0.00001 -0.00020 -0.00253 -0.00273 -1.04326 D51 1.04789 -0.00002 -0.00018 -0.00279 -0.00297 1.04492 D52 -3.13310 -0.00001 -0.00021 -0.00247 -0.00269 -3.13579 D53 1.07967 -0.00001 -0.00004 -0.00208 -0.00212 1.07755 D54 -2.06006 -0.00001 -0.00005 -0.00205 -0.00210 -2.06216 D55 -3.09474 0.00000 0.00000 -0.00155 -0.00156 -3.09630 D56 0.04871 0.00000 -0.00001 -0.00153 -0.00154 0.04717 D57 -0.99728 -0.00001 0.00000 -0.00170 -0.00170 -0.99898 D58 2.14617 -0.00001 0.00000 -0.00168 -0.00168 2.14450 D59 -3.13958 0.00000 -0.00001 0.00001 0.00000 -3.13958 D60 0.00389 0.00000 0.00000 0.00005 0.00005 0.00394 D61 0.00025 0.00000 0.00000 -0.00001 -0.00002 0.00023 D62 -3.13946 0.00000 0.00000 0.00003 0.00003 -3.13944 D63 3.14063 0.00000 0.00001 0.00001 0.00002 3.14065 D64 -0.00334 0.00000 0.00000 0.00009 0.00009 -0.00324 D65 0.00084 0.00000 0.00000 0.00004 0.00004 0.00087 D66 3.14006 0.00000 0.00000 0.00011 0.00011 3.14017 D67 -0.00088 0.00000 0.00000 0.00005 0.00005 -0.00083 D68 -3.14125 0.00000 0.00000 0.00008 0.00008 -3.14117 D69 3.13885 0.00000 0.00000 0.00001 0.00000 3.13886 D70 -0.00151 0.00000 0.00000 0.00004 0.00003 -0.00148 D71 0.00044 0.00000 0.00001 -0.00010 -0.00010 0.00034 D72 -3.14073 0.00000 0.00000 0.00004 0.00004 -3.14069 D73 3.14080 0.00000 0.00001 -0.00013 -0.00013 3.14068 D74 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00035 D75 0.00062 0.00001 -0.00001 0.00012 0.00012 0.00074 D76 -3.14063 0.00000 0.00000 0.00008 0.00008 -3.14055 D77 -3.14140 0.00000 0.00000 -0.00002 -0.00002 -3.14142 D78 0.00054 0.00000 0.00000 -0.00006 -0.00006 0.00048 D79 -0.00128 -0.00001 0.00000 -0.00009 -0.00009 -0.00137 D80 -3.14053 0.00000 0.00001 -0.00017 -0.00016 -3.14069 D81 3.13997 0.00000 0.00000 -0.00005 -0.00005 3.13992 D82 0.00072 0.00000 0.00000 -0.00013 -0.00012 0.00060 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011846 0.001800 NO RMS Displacement 0.002716 0.001200 NO Predicted change in Energy=-9.133842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575459 -0.308426 0.653867 2 6 0 0.577524 0.357742 0.801087 3 6 0 1.571275 0.225102 1.927187 4 1 0 2.568403 0.448944 1.516363 5 6 0 1.614842 -1.165102 2.585137 6 1 0 1.779930 -1.948891 1.835379 7 1 0 2.420948 -1.223466 3.324224 8 1 0 0.679432 -1.403608 3.104269 9 14 0 1.278702 1.626109 3.219769 10 6 0 -0.362008 1.354186 4.121583 11 1 0 -0.579041 2.179198 4.810270 12 1 0 -1.182752 1.300304 3.397462 13 1 0 -0.372165 0.424395 4.701785 14 6 0 1.247760 3.301469 2.334495 15 1 0 1.112993 4.117303 3.054345 16 1 0 2.182130 3.493405 1.793271 17 1 0 0.426633 3.353518 1.610381 18 6 0 2.714174 1.615227 4.459252 19 6 0 4.033432 1.853668 4.026510 20 6 0 5.107609 1.848999 4.916605 21 6 0 4.887525 1.604606 6.273927 22 6 0 3.590779 1.365956 6.729769 23 6 0 2.521396 1.371280 5.831056 24 1 0 1.519835 1.183445 6.210809 25 1 0 3.410609 1.175785 7.785070 26 1 0 5.721797 1.600953 6.970853 27 1 0 6.115034 2.036761 4.553188 28 1 0 4.231877 2.049439 2.973748 29 6 0 -1.546491 -0.098630 -0.474523 30 1 0 -1.686807 -1.017739 -1.060351 31 1 0 -2.540124 0.187740 -0.102568 32 1 0 -1.204512 0.686581 -1.158061 33 1 0 -0.847014 -1.078904 1.376053 34 1 0 0.815606 1.123281 0.059199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339710 0.000000 3 C 2.552344 1.507725 0.000000 4 H 3.346845 2.117436 1.101429 0.000000 5 C 3.043208 2.564745 1.538656 2.157939 0.000000 6 H 3.104022 2.799302 2.185911 2.544223 1.097139 7 H 4.116620 3.502092 2.184492 2.467196 1.095200 8 H 2.962878 2.901273 2.198544 3.085709 1.096073 9 Si 3.710012 2.819650 1.928519 2.439392 2.882118 10 C 3.851609 3.591840 3.134930 4.024169 3.551819 11 H 4.843963 4.552900 4.093228 4.873397 4.576973 12 H 3.237921 3.275387 3.301882 4.281881 3.816364 13 H 4.118737 4.015196 3.393386 4.335257 3.309818 14 C 4.379495 3.386161 3.120031 3.248128 4.488633 15 H 5.310390 4.415677 4.077957 4.235618 5.326895 16 H 4.832851 3.659449 3.327594 3.081335 4.759260 17 H 3.915219 3.106831 3.346275 3.610064 4.772831 18 C 5.385451 4.419131 3.106448 3.168921 3.528607 19 C 6.106656 4.958271 3.622376 3.228064 4.127967 20 C 7.424465 6.299445 4.907069 4.468710 5.169137 21 C 8.067773 7.076917 5.638678 5.417407 5.655874 22 C 7.554977 6.726476 5.333361 5.391267 5.242953 23 C 6.262205 5.486938 4.178115 4.412424 4.217946 24 H 6.123360 5.552912 4.389815 4.865882 4.320903 25 H 8.303354 7.581002 6.213030 6.366655 5.978616 26 H 9.121704 8.128661 6.675205 6.404880 6.614578 27 H 8.091187 6.896477 5.551913 4.931741 5.863180 28 H 5.835396 4.575652 3.391504 2.729964 4.163312 29 C 1.503390 2.519305 3.948858 4.603891 4.526910 30 H 2.162582 3.237915 4.591855 5.186273 4.920588 31 H 2.162934 3.250419 4.585292 5.365278 5.130077 32 H 2.160747 2.668717 4.175729 4.630756 5.038752 33 H 1.090382 2.103294 2.802195 3.744205 2.744093 34 H 2.082901 1.092306 2.206160 2.377048 3.500834 6 7 8 9 10 6 H 0.000000 7 H 1.775895 0.000000 8 H 1.765930 1.764571 0.000000 9 Si 3.866314 3.071761 3.090574 0.000000 10 C 4.552465 3.876199 3.118485 1.891862 0.000000 11 H 5.608550 4.773509 4.163015 2.507351 1.096375 12 H 4.666353 4.400163 3.296184 2.489272 1.095844 13 H 4.298869 3.523436 2.645658 2.523063 1.096015 14 C 5.300811 4.778176 4.801384 1.895125 3.094665 15 H 6.223294 5.505215 5.538133 2.502174 3.308994 16 H 5.457299 4.964848 5.287489 2.517513 4.058316 17 H 5.477004 5.278573 4.992580 2.509999 3.305363 18 C 4.523323 3.071229 3.884523 1.896581 3.105650 19 C 4.933435 3.544300 4.765469 2.879437 4.424751 20 C 5.915350 4.381081 5.785566 4.193980 5.549200 21 C 6.479598 4.773127 6.066640 4.727785 5.679163 22 C 6.182429 4.435239 5.412086 4.211114 4.735747 23 C 5.247736 3.609294 4.304439 2.903110 3.352105 24 H 5.387352 3.864919 4.129130 3.033219 2.816975 25 H 6.915312 5.160910 6.001875 5.058636 5.261712 26 H 7.383278 5.671935 7.028748 5.814840 6.722494 27 H 6.485756 5.077963 6.594034 5.033563 6.527195 28 H 4.826445 3.756888 4.955848 2.993489 4.785884 29 C 4.452436 5.606809 4.411967 4.960265 4.963654 30 H 4.612002 6.011695 4.805418 5.839828 5.850945 31 H 5.194584 6.192467 4.814741 5.262153 4.893693 32 H 4.981294 6.073147 5.107405 5.120006 5.387964 33 H 2.805118 3.807340 2.328561 3.903210 3.700418 34 H 3.677360 4.329519 3.959313 3.233651 4.235925 11 12 13 14 15 11 H 0.000000 12 H 1.770014 0.000000 13 H 1.770283 1.767916 0.000000 14 C 3.275081 3.322943 4.062730 0.000000 15 H 3.114884 3.650158 4.307821 1.096326 0.000000 16 H 4.295752 4.324991 4.939908 1.096727 1.767091 17 H 3.553829 3.162194 4.332969 1.096038 1.771861 18 C 3.359545 4.051247 3.316985 3.083565 3.286020 19 C 4.689899 5.283038 4.680609 3.566372 3.820748 20 C 5.697221 6.494421 5.666001 4.865737 4.956831 21 C 5.688214 6.724203 5.615056 5.625509 5.561155 22 C 4.661891 5.821956 4.550184 5.343630 5.217094 23 C 3.362654 4.432620 3.247235 4.192101 4.151429 24 H 2.712620 3.902890 2.536331 4.425591 4.328545 25 H 5.076768 6.353391 4.937673 6.237405 6.025888 26 H 6.686033 7.780251 6.608277 6.663676 6.550735 27 H 6.700524 7.425345 6.686221 5.496584 5.620996 28 H 5.151172 5.482603 5.179197 3.298662 3.742992 29 C 5.835538 4.132989 5.333551 5.221024 6.107361 30 H 6.775821 5.049702 6.083605 6.228340 7.151102 31 H 5.652232 3.915414 5.276160 5.475642 6.225177 32 H 6.183858 4.596730 5.924470 5.004920 5.906357 33 H 4.741401 3.139976 3.680473 4.949177 5.801625 34 H 5.062873 3.894711 4.842814 3.179345 4.245410 16 17 18 19 20 16 H 0.000000 17 H 1.770532 0.000000 18 C 3.304252 4.046056 0.000000 19 C 3.332179 4.593063 1.408745 0.000000 20 C 4.584508 5.925051 2.447928 1.395044 0.000000 21 C 5.564441 6.686323 2.831362 2.417103 1.396599 22 C 5.556919 6.338009 2.446593 2.782339 2.412814 23 C 4.574082 5.111888 1.406599 2.403194 2.784410 24 H 5.028836 5.202715 2.163523 3.396841 3.871699 25 H 6.540809 7.195375 3.426251 3.869652 3.400165 26 H 6.551181 7.735949 3.918436 3.403468 2.158400 27 H 5.020627 6.538491 3.428172 2.154989 1.087304 28 H 2.771286 4.247266 2.167645 1.089043 2.140509 29 C 5.652275 4.489696 6.740379 7.430095 8.782629 30 H 6.592590 5.541419 7.534399 8.175712 9.492433 31 H 6.068056 4.664547 7.103209 7.939537 9.297296 32 H 5.296976 4.175818 6.911779 7.461765 8.837175 33 H 5.500526 4.617732 5.426464 6.280418 7.521015 34 H 3.239117 2.744344 4.817369 5.160178 6.522450 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418500 1.396887 0.000000 24 H 3.394509 2.142764 1.087482 0.000000 25 H 2.156089 1.087330 2.155711 2.460363 0.000000 26 H 1.087074 2.157448 3.405063 4.290509 2.487028 27 H 2.157425 3.399904 3.871699 4.959003 4.301192 28 H 3.393956 3.871156 3.398508 4.310879 4.958485 29 C 9.478352 8.968745 7.646481 7.465905 9.716885 30 H 10.192652 9.706744 8.420681 8.246061 10.442063 31 H 9.891267 9.255106 7.888450 7.571884 9.929869 32 H 9.653503 9.256038 7.949777 7.872051 10.075627 33 H 8.004706 7.371134 6.098904 5.839097 8.017885 34 H 7.445472 7.228899 6.023750 6.192081 8.150208 26 27 28 29 30 26 H 0.000000 27 H 2.487904 0.000000 28 H 4.289272 2.457860 0.000000 29 C 10.542781 9.409397 7.063590 0.000000 30 H 11.235889 10.085164 7.791813 1.098929 0.000000 31 H 10.967671 10.000336 7.667440 1.098939 1.760306 32 H 10.718632 9.381744 6.963013 1.095778 1.773940 33 H 9.035081 8.262667 6.175297 2.207904 2.577801 34 H 8.489396 7.008162 4.585114 2.712458 3.478423 31 32 33 34 31 H 0.000000 32 H 1.773914 0.000000 33 H 2.580180 3.109096 0.000000 34 H 3.487453 2.398604 3.057455 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2987137 0.2972616 0.2931210 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8160548058 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000637 0.000460 0.000214 Rot= 1.000000 -0.000015 -0.000020 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942862982 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000940876 -0.001403360 -0.001014487 2 6 -0.001379913 0.001740602 0.001439578 3 6 0.000192115 0.001591118 0.000026463 4 1 0.000253348 -0.001908248 -0.000452031 5 6 0.000008115 -0.000014681 0.000012838 6 1 0.000007038 0.000000273 -0.000009147 7 1 -0.000008449 0.000005762 -0.000008019 8 1 0.000001926 -0.000002498 -0.000001121 9 14 0.000029586 -0.000001853 0.000008972 10 6 0.000009372 -0.000030476 -0.000015952 11 1 -0.000003381 0.000005915 0.000003346 12 1 -0.000005875 0.000001619 0.000009963 13 1 0.000002798 0.000000166 0.000000022 14 6 -0.000017383 -0.000008999 0.000008399 15 1 -0.000003208 0.000006357 0.000000753 16 1 0.000001917 0.000001857 0.000003547 17 1 -0.000003570 0.000007880 0.000005920 18 6 -0.000002759 -0.000002138 -0.000009261 19 6 0.000001230 0.000010652 -0.000002285 20 6 -0.000003409 0.000001330 -0.000004032 21 6 -0.000000861 -0.000008300 0.000003616 22 6 0.000010611 0.000006437 0.000002870 23 6 -0.000000910 -0.000003808 -0.000009265 24 1 0.000001648 -0.000005874 0.000002754 25 1 0.000003029 -0.000004246 -0.000001964 26 1 0.000004213 -0.000000910 -0.000004944 27 1 0.000000983 0.000001831 -0.000002779 28 1 -0.000003658 -0.000001158 0.000001390 29 6 0.000000387 -0.000011055 0.000009867 30 1 -0.000002304 0.000005344 0.000000033 31 1 -0.000003143 0.000003034 0.000000717 32 1 -0.000004399 0.000004579 0.000001688 33 1 -0.000005723 0.000009582 0.000004436 34 1 -0.000020247 0.000003265 -0.000011884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908248 RMS 0.000412725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538606 RMS 0.000185470 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 31 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.64D-07 DEPred=-9.13D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.98D-02 DXMaxT set to 6.82D-01 ITU= 0 1 0 Eigenvalues --- 0.00095 0.00116 0.00177 0.00254 0.00265 Eigenvalues --- 0.00318 0.01166 0.01255 0.01977 0.02015 Eigenvalues --- 0.02089 0.02135 0.02146 0.02394 0.02468 Eigenvalues --- 0.02603 0.02641 0.02740 0.02764 0.03047 Eigenvalues --- 0.03231 0.03417 0.03598 0.03968 0.04324 Eigenvalues --- 0.05145 0.05231 0.05340 0.05420 0.05526 Eigenvalues --- 0.07114 0.07136 0.08313 0.08787 0.11956 Eigenvalues --- 0.11980 0.12521 0.12931 0.13319 0.14041 Eigenvalues --- 0.14141 0.14312 0.14549 0.15122 0.15340 Eigenvalues --- 0.15831 0.15919 0.16005 0.16009 0.16061 Eigenvalues --- 0.16100 0.16249 0.16556 0.16645 0.16996 Eigenvalues --- 0.17461 0.18208 0.18882 0.19539 0.19739 Eigenvalues --- 0.19801 0.20363 0.21964 0.22024 0.23478 Eigenvalues --- 0.27995 0.32215 0.32771 0.33601 0.33694 Eigenvalues --- 0.33841 0.33915 0.33959 0.33977 0.34050 Eigenvalues --- 0.34086 0.34120 0.34188 0.34448 0.34521 Eigenvalues --- 0.34563 0.34943 0.35123 0.35128 0.35147 Eigenvalues --- 0.35155 0.35326 0.36341 0.41017 0.41374 Eigenvalues --- 0.43057 0.45600 0.45846 0.46405 0.59759 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.01736283D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05382 -0.05382 Iteration 1 RMS(Cart)= 0.00070499 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53168 0.00000 0.00000 0.00001 0.00000 2.53169 R2 2.84100 0.00000 0.00000 -0.00001 -0.00001 2.84098 R3 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.84919 0.00002 0.00002 0.00005 0.00006 2.84925 R5 2.06416 0.00000 0.00000 0.00002 0.00002 2.06418 R6 2.08140 0.00001 0.00000 0.00003 0.00003 2.08143 R7 2.90764 0.00002 0.00002 0.00006 0.00008 2.90772 R8 3.64437 -0.00001 -0.00003 -0.00006 -0.00010 3.64428 R9 2.07329 0.00001 0.00000 0.00001 0.00001 2.07331 R10 2.06963 -0.00001 0.00000 -0.00003 -0.00003 2.06960 R11 2.07128 0.00000 0.00000 0.00000 0.00000 2.07127 R12 3.57510 0.00000 0.00001 -0.00002 -0.00001 3.57509 R13 3.58127 0.00000 0.00000 0.00001 0.00001 3.58127 R14 3.58402 -0.00001 0.00000 -0.00006 -0.00006 3.58396 R15 2.07185 0.00001 0.00000 0.00003 0.00003 2.07188 R16 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R17 2.07117 0.00000 0.00000 -0.00001 -0.00001 2.07115 R18 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R19 2.07251 0.00000 0.00000 0.00002 0.00001 2.07253 R20 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 R21 2.66214 0.00000 0.00000 0.00000 0.00000 2.66214 R22 2.65809 0.00000 0.00000 -0.00001 -0.00001 2.65808 R23 2.63625 0.00000 0.00000 0.00000 -0.00001 2.63624 R24 2.05799 0.00000 0.00000 -0.00001 -0.00001 2.05799 R25 2.63919 0.00000 0.00000 0.00001 0.00001 2.63920 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63635 0.00000 0.00000 -0.00001 -0.00001 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63973 0.00001 0.00000 0.00002 0.00002 2.63975 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05504 0.00000 0.00000 0.00001 0.00000 2.05505 R32 2.07667 0.00000 0.00000 -0.00001 -0.00001 2.07666 R33 2.07669 0.00000 0.00000 0.00000 0.00000 2.07670 R34 2.07072 0.00000 0.00000 0.00000 0.00000 2.07073 A1 2.17604 0.00000 0.00000 0.00002 0.00002 2.17605 A2 2.08623 0.00000 0.00000 0.00001 0.00001 2.08624 A3 2.02069 0.00000 0.00000 -0.00002 -0.00002 2.02066 A4 2.22128 0.00002 -0.00002 0.00003 0.00001 2.22129 A5 2.05042 0.00001 0.00000 -0.00013 -0.00013 2.05029 A6 2.01006 0.00001 0.00002 0.00011 0.00013 2.01019 A7 1.87573 0.00002 -0.00001 -0.00007 -0.00008 1.87565 A8 2.00152 -0.00016 -0.00004 0.00000 -0.00004 2.00148 A9 1.91420 0.00020 0.00007 0.00002 0.00008 1.91429 A10 1.89387 -0.00051 -0.00002 -0.00001 -0.00003 1.89384 A11 1.81285 0.00055 -0.00002 0.00010 0.00008 1.81293 A12 1.95419 -0.00003 0.00002 -0.00003 -0.00001 1.95417 A13 1.93639 0.00000 0.00000 -0.00001 -0.00001 1.93638 A14 1.93645 0.00000 0.00001 -0.00004 -0.00004 1.93642 A15 1.95516 0.00000 -0.00003 0.00002 -0.00001 1.95515 A16 1.88846 0.00000 -0.00001 0.00003 0.00001 1.88847 A17 1.87196 0.00000 0.00001 0.00004 0.00005 1.87201 A18 1.87227 0.00000 0.00002 -0.00003 -0.00001 1.87226 A19 1.92479 -0.00001 0.00003 -0.00017 -0.00014 1.92465 A20 1.90880 0.00001 0.00000 0.00007 0.00006 1.90887 A21 1.89551 0.00000 -0.00003 0.00005 0.00002 1.89553 A22 1.91302 0.00000 -0.00001 0.00002 0.00001 1.91303 A23 1.92202 0.00000 0.00001 0.00003 0.00003 1.92205 A24 1.89940 0.00000 -0.00001 0.00001 0.00001 1.89940 A25 1.94222 -0.00001 -0.00001 0.00000 -0.00002 1.94221 A26 1.91943 0.00001 0.00002 0.00004 0.00006 1.91949 A27 1.96309 0.00000 -0.00001 0.00000 0.00000 1.96309 A28 1.87949 -0.00001 -0.00002 -0.00008 -0.00010 1.87939 A29 1.87969 0.00000 0.00000 0.00001 0.00001 1.87970 A30 1.87670 0.00000 0.00001 0.00002 0.00004 1.87673 A31 1.93173 0.00001 -0.00001 0.00006 0.00006 1.93178 A32 1.95124 -0.00001 0.00000 -0.00009 -0.00010 1.95114 A33 1.94210 0.00001 0.00001 0.00008 0.00009 1.94219 A34 1.87394 0.00000 -0.00001 -0.00004 -0.00005 1.87389 A35 1.88217 -0.00001 0.00000 -0.00003 -0.00003 1.88213 A36 1.87961 0.00000 0.00001 0.00001 0.00002 1.87963 A37 2.10258 0.00000 -0.00001 0.00002 0.00001 2.10259 A38 2.13487 0.00000 0.00001 -0.00002 -0.00001 2.13485 A39 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A40 2.12295 0.00000 0.00000 -0.00001 -0.00001 2.12294 A41 2.09211 0.00000 0.00000 -0.00001 -0.00001 2.09210 A42 2.06812 0.00000 0.00000 0.00002 0.00002 2.06815 A43 2.09364 0.00000 0.00000 0.00001 0.00001 2.09365 A44 2.09392 0.00000 0.00000 0.00000 0.00000 2.09393 A45 2.09562 0.00000 0.00000 -0.00001 -0.00001 2.09561 A46 2.08744 0.00000 0.00000 0.00000 -0.00001 2.08744 A47 2.09754 0.00000 0.00000 -0.00001 -0.00001 2.09753 A48 2.09820 0.00000 0.00000 0.00002 0.00002 2.09822 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09562 0.00000 0.00000 0.00001 0.00001 2.09563 A51 2.09236 0.00000 0.00000 -0.00001 -0.00001 2.09235 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09064 0.00000 0.00000 0.00001 0.00001 2.09065 A54 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A55 1.94537 0.00000 0.00000 0.00001 0.00002 1.94539 A56 1.94585 0.00000 0.00000 0.00002 0.00002 1.94587 A57 1.94617 0.00000 -0.00001 -0.00001 -0.00002 1.94614 A58 1.85765 0.00000 0.00001 0.00001 0.00002 1.85766 A59 1.88245 0.00000 0.00000 0.00000 0.00000 1.88245 A60 1.88240 0.00000 0.00000 -0.00002 -0.00003 1.88237 D1 3.10659 0.00040 0.00004 0.00011 0.00015 3.10674 D2 0.02546 -0.00039 -0.00010 -0.00005 -0.00015 0.02531 D3 -0.05912 0.00040 0.00002 0.00041 0.00043 -0.05868 D4 -3.14025 -0.00039 -0.00012 0.00026 0.00014 -3.14011 D5 2.08463 0.00000 0.00006 0.00010 0.00016 2.08479 D6 -2.12540 0.00000 0.00007 0.00014 0.00020 -2.12519 D7 -0.02025 0.00000 0.00006 0.00011 0.00017 -0.02008 D8 -1.03366 0.00000 0.00008 -0.00020 -0.00012 -1.03378 D9 1.03950 0.00000 0.00009 -0.00016 -0.00007 1.03942 D10 -3.13854 0.00000 0.00008 -0.00019 -0.00011 -3.13865 D11 2.61799 -0.00154 0.00000 0.00000 0.00000 2.61799 D12 0.51094 -0.00080 0.00006 0.00006 0.00012 0.51106 D13 -1.70523 -0.00079 0.00001 0.00009 0.00010 -1.70513 D14 -0.58286 -0.00076 0.00014 0.00014 0.00028 -0.58258 D15 -2.68991 -0.00002 0.00019 0.00021 0.00040 -2.68951 D16 1.37710 -0.00002 0.00015 0.00023 0.00038 1.37748 D17 0.94415 -0.00019 0.00015 0.00040 0.00055 0.94471 D18 3.04398 -0.00019 0.00014 0.00040 0.00054 3.04452 D19 -1.14731 -0.00019 0.00015 0.00035 0.00050 -1.14681 D20 -1.15287 0.00027 0.00020 0.00050 0.00070 -1.15217 D21 0.94695 0.00027 0.00019 0.00049 0.00068 0.94764 D22 3.03885 0.00027 0.00020 0.00044 0.00064 3.03950 D23 3.13969 -0.00007 0.00022 0.00040 0.00062 3.14031 D24 -1.04367 -0.00008 0.00021 0.00040 0.00061 -1.04307 D25 1.04822 -0.00008 0.00022 0.00035 0.00057 1.04879 D26 1.20048 -0.00016 -0.00003 -0.00008 -0.00011 1.20037 D27 -0.90447 -0.00015 -0.00004 -0.00003 -0.00008 -0.90455 D28 -2.97508 -0.00016 -0.00002 -0.00012 -0.00014 -2.97522 D29 -3.08209 0.00023 -0.00002 -0.00010 -0.00012 -3.08221 D30 1.09614 0.00023 -0.00003 -0.00006 -0.00009 1.09605 D31 -0.97447 0.00023 0.00000 -0.00014 -0.00014 -0.97461 D32 -1.04206 -0.00008 -0.00004 -0.00007 -0.00011 -1.04218 D33 3.13617 -0.00007 -0.00005 -0.00003 -0.00008 3.13609 D34 1.06556 -0.00008 -0.00003 -0.00011 -0.00014 1.06542 D35 -3.07157 0.00000 -0.00022 0.00084 0.00062 -3.07094 D36 -0.99041 0.00000 -0.00024 0.00077 0.00053 -0.98988 D37 1.10071 0.00000 -0.00021 0.00083 0.00062 1.10133 D38 -0.96914 0.00000 -0.00020 0.00083 0.00062 -0.96852 D39 1.11202 0.00000 -0.00022 0.00075 0.00053 1.11255 D40 -3.08005 0.00000 -0.00020 0.00081 0.00062 -3.07943 D41 1.11993 0.00000 -0.00021 0.00087 0.00066 1.12059 D42 -3.08209 0.00000 -0.00023 0.00080 0.00057 -3.08152 D43 -0.99097 0.00000 -0.00021 0.00086 0.00066 -0.99032 D44 -3.11145 0.00000 -0.00011 0.00008 -0.00003 -3.11148 D45 -1.02327 -0.00001 -0.00012 0.00000 -0.00012 -1.02339 D46 1.07921 0.00000 -0.00011 0.00001 -0.00009 1.07912 D47 1.05962 0.00001 -0.00015 0.00024 0.00009 1.05971 D48 -3.13539 0.00000 -0.00016 0.00016 0.00000 -3.13538 D49 -1.03291 0.00000 -0.00014 0.00017 0.00003 -1.03288 D50 -1.04326 0.00000 -0.00015 0.00018 0.00004 -1.04323 D51 1.04492 0.00000 -0.00016 0.00011 -0.00005 1.04487 D52 -3.13579 0.00000 -0.00014 0.00012 -0.00002 -3.13581 D53 1.07755 0.00000 -0.00011 -0.00085 -0.00097 1.07659 D54 -2.06216 0.00000 -0.00011 -0.00089 -0.00101 -2.06317 D55 -3.09630 0.00000 -0.00008 -0.00102 -0.00110 -3.09740 D56 0.04717 0.00000 -0.00008 -0.00106 -0.00114 0.04603 D57 -0.99898 0.00000 -0.00009 -0.00097 -0.00106 -1.00003 D58 2.14450 0.00000 -0.00009 -0.00101 -0.00110 2.14340 D59 -3.13958 0.00000 0.00000 0.00004 0.00004 -3.13954 D60 0.00394 0.00000 0.00000 -0.00011 -0.00011 0.00383 D61 0.00023 0.00000 0.00000 0.00008 0.00008 0.00031 D62 -3.13944 0.00000 0.00000 -0.00008 -0.00007 -3.13951 D63 3.14065 0.00000 0.00000 0.00005 0.00005 3.14069 D64 -0.00324 0.00000 0.00000 0.00007 0.00007 -0.00317 D65 0.00087 0.00000 0.00000 0.00001 0.00001 0.00088 D66 3.14017 0.00000 0.00001 0.00003 0.00004 3.14020 D67 -0.00083 0.00000 0.00000 -0.00007 -0.00007 -0.00090 D68 -3.14117 0.00000 0.00000 -0.00012 -0.00012 -3.14129 D69 3.13886 0.00000 0.00000 0.00008 0.00008 3.13894 D70 -0.00148 0.00000 0.00000 0.00003 0.00004 -0.00144 D71 0.00034 0.00000 -0.00001 -0.00002 -0.00003 0.00031 D72 -3.14069 0.00000 0.00000 -0.00002 -0.00002 -3.14070 D73 3.14068 0.00000 -0.00001 0.00002 0.00002 3.14069 D74 -0.00035 0.00000 0.00000 0.00003 0.00003 -0.00032 D75 0.00074 0.00000 0.00001 0.00011 0.00012 0.00085 D76 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D77 -3.14142 0.00000 0.00000 0.00011 0.00010 -3.14132 D78 0.00048 0.00000 0.00000 0.00000 -0.00001 0.00047 D79 -0.00137 0.00000 0.00000 -0.00010 -0.00011 -0.00148 D80 -3.14069 0.00000 -0.00001 -0.00012 -0.00013 -3.14082 D81 3.13992 0.00000 0.00000 0.00001 0.00000 3.13992 D82 0.00060 0.00000 -0.00001 -0.00002 -0.00002 0.00058 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003615 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-2.729729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575459 -0.308332 0.653848 2 6 0 0.577444 0.357990 0.801006 3 6 0 1.571336 0.225451 1.927039 4 1 0 2.568374 0.449470 1.516054 5 6 0 1.615240 -1.164878 2.584803 6 1 0 1.781002 -1.948470 1.834979 7 1 0 2.421059 -1.222968 3.324200 8 1 0 0.679729 -1.403851 3.103534 9 14 0 1.278689 1.626168 3.219841 10 6 0 -0.361983 1.353699 4.121545 11 1 0 -0.579496 2.178830 4.809962 12 1 0 -1.182672 1.299270 3.397404 13 1 0 -0.371741 0.424082 4.702020 14 6 0 1.247454 3.301730 2.334952 15 1 0 1.112601 4.117422 3.054953 16 1 0 2.181848 3.493875 1.793830 17 1 0 0.426352 3.353896 1.610821 18 6 0 2.714158 1.615228 4.459282 19 6 0 4.033537 1.852722 4.026395 20 6 0 5.107717 1.847934 4.916481 21 6 0 4.887513 1.604459 6.273955 22 6 0 3.590635 1.366876 6.729956 23 6 0 2.521253 1.372206 5.831228 24 1 0 1.519600 1.185088 6.211097 25 1 0 3.410356 1.177429 7.785369 26 1 0 5.721808 1.600707 6.970854 27 1 0 6.115256 2.034848 4.552942 28 1 0 4.232074 2.047687 2.973505 29 6 0 -1.546535 -0.098767 -0.474539 30 1 0 -1.686874 -1.017978 -1.060191 31 1 0 -2.540152 0.187709 -0.102618 32 1 0 -1.204567 0.686315 -1.158234 33 1 0 -0.847055 -1.078598 1.376243 34 1 0 0.815376 1.123378 0.058898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339711 0.000000 3 C 2.552385 1.507759 0.000000 4 H 3.346842 2.117420 1.101444 0.000000 5 C 3.043258 2.564777 1.538699 2.157964 0.000000 6 H 3.104518 2.799537 2.185947 2.543970 1.097146 7 H 4.116608 3.502121 2.184492 2.467416 1.095183 8 H 2.962537 2.901066 2.198574 3.085753 1.096070 9 Si 3.710051 2.819713 1.928468 2.439426 2.882096 10 C 3.851343 3.591649 3.134729 4.024079 3.551649 11 H 4.843477 4.552548 4.093045 4.873357 4.576962 12 H 3.237313 3.274951 3.301458 4.281588 3.815843 13 H 4.118936 4.015374 3.393453 4.335355 3.309908 14 C 4.379689 3.386371 3.120062 3.248201 4.488683 15 H 5.310570 4.415881 4.077999 4.235725 5.326949 16 H 4.833123 3.659725 3.327622 3.081390 4.759271 17 H 3.915526 3.107103 3.346364 3.610116 4.772988 18 C 5.385443 4.419183 3.106409 3.169044 3.528496 19 C 6.106315 4.958018 3.621843 3.227636 4.127016 20 C 7.424151 6.299242 4.906650 4.468431 5.168284 21 C 8.067741 7.076974 5.638651 5.417567 5.655692 22 C 7.555248 6.726785 5.333708 5.391793 5.243497 23 C 6.262516 5.487273 4.178527 4.412980 4.218641 24 H 6.123936 5.553452 4.390528 4.866671 4.322209 25 H 8.303782 7.581438 6.213557 6.367352 5.979526 26 H 9.121654 8.128706 6.675165 6.405024 6.614364 27 H 8.090680 6.896103 5.551261 4.931175 5.861908 28 H 5.834724 4.575057 3.390452 2.728802 4.161668 29 C 1.503383 2.519311 3.948900 4.603857 4.526917 30 H 2.162584 3.237974 4.591905 5.186288 4.920520 31 H 2.162941 3.250375 4.585331 5.365227 5.130205 32 H 2.160726 2.668704 4.175756 4.630658 5.038705 33 H 1.090380 2.103302 2.802237 3.744289 2.744259 34 H 2.082831 1.092316 2.206286 2.377069 3.500870 6 7 8 9 10 6 H 0.000000 7 H 1.775895 0.000000 8 H 1.765968 1.764551 0.000000 9 Si 3.866289 3.071396 3.090841 0.000000 10 C 4.552481 3.875602 3.118588 1.891855 0.000000 11 H 5.608661 4.773159 4.163310 2.507343 1.096390 12 H 4.666085 4.399309 3.295719 2.489315 1.095844 13 H 4.299212 3.522910 2.646146 2.523050 1.096008 14 C 5.300872 4.777954 4.801616 1.895128 3.094677 15 H 6.223354 5.504936 5.538429 2.502223 3.309106 16 H 5.457242 4.964661 5.287666 2.517446 4.058287 17 H 5.477263 5.278467 4.992850 2.510073 3.305449 18 C 4.523017 3.070778 3.884816 1.896551 3.105658 19 C 4.932066 3.543026 4.764974 2.879418 4.424780 20 C 5.913998 4.379947 5.785150 4.193951 5.549217 21 C 6.479060 4.772714 6.066873 4.727758 5.679169 22 C 6.182806 4.435581 5.413063 4.211085 4.735734 23 C 5.248320 3.609732 4.305580 2.903068 3.352075 24 H 5.388684 3.865945 4.130972 3.033183 2.816915 25 H 6.916153 5.161651 6.003241 5.058598 5.261674 26 H 7.382670 5.671523 7.028947 5.814813 6.722506 27 H 6.483818 5.076442 6.593208 5.033543 6.527227 28 H 4.824237 3.754990 4.954713 2.993467 4.785914 29 C 4.452839 5.606785 4.411587 4.960416 4.963548 30 H 4.612374 6.011657 4.804822 5.839927 5.850690 31 H 5.195182 6.192471 4.814572 5.262266 4.893619 32 H 4.981470 6.073116 5.107057 5.120295 5.388081 33 H 2.806029 3.807354 2.328174 3.902999 3.699736 34 H 3.677383 4.329636 3.959179 3.234040 4.236074 11 12 13 14 15 11 H 0.000000 12 H 1.769962 0.000000 13 H 1.770297 1.767933 0.000000 14 C 3.274802 3.323276 4.062715 0.000000 15 H 3.114705 3.650690 4.307767 1.096331 0.000000 16 H 4.295512 4.325245 4.939839 1.096734 1.767069 17 H 3.553451 3.162645 4.333159 1.096037 1.771843 18 C 3.359879 4.051259 3.316703 3.083551 3.286046 19 C 4.690459 5.283065 4.680166 3.566911 3.821574 20 C 5.697827 6.494430 5.665492 4.866152 4.957500 21 C 5.688705 6.724198 5.614625 5.625522 5.561197 22 C 4.662150 5.821936 4.549924 5.343240 5.216494 23 C 3.362777 4.432593 3.247070 4.191607 4.150688 24 H 2.712362 3.902842 2.536456 4.424786 4.327294 25 H 5.076886 6.353344 4.937491 6.236813 6.024954 26 H 6.686562 7.780247 6.607827 6.663700 6.550795 27 H 6.701231 7.425369 6.685650 5.497268 5.622067 28 H 5.151794 5.482636 5.178703 3.299746 3.744535 29 C 5.835114 4.132657 5.333880 5.221398 6.107747 30 H 6.775290 5.049160 6.083765 6.228736 7.151490 31 H 5.651741 3.915160 5.276592 5.475841 6.225393 32 H 6.183662 4.596742 5.924942 5.005512 5.907005 33 H 4.740554 3.138788 3.680321 4.949077 5.801461 34 H 5.062831 3.894709 4.843226 3.179989 4.246056 16 17 18 19 20 16 H 0.000000 17 H 1.770552 0.000000 18 C 3.304135 4.046079 0.000000 19 C 3.332639 4.593507 1.408742 0.000000 20 C 4.584843 5.925411 2.447919 1.395041 0.000000 21 C 5.564355 6.686352 2.831365 2.417113 1.396605 22 C 5.556452 6.337704 2.446601 2.782347 2.412809 23 C 4.573539 5.111511 1.406595 2.403190 2.784399 24 H 5.028053 5.202063 2.163526 3.396842 3.871689 25 H 6.540160 7.194882 3.426254 3.869659 3.400166 26 H 6.551105 7.735986 3.918438 3.403470 2.158397 27 H 5.021271 6.539082 3.428165 2.154988 1.087305 28 H 2.772457 4.248130 2.167630 1.089039 2.140516 29 C 5.652735 4.490200 6.740465 7.429934 8.782472 30 H 6.593122 5.541960 7.534417 8.175413 9.492130 31 H 6.068322 4.664843 7.103275 7.939421 9.297183 32 H 5.297630 4.176548 6.912002 7.461811 8.837220 33 H 5.500559 4.617748 5.426239 6.279819 7.520451 34 H 3.239828 2.744999 4.817745 5.160381 6.522675 21 22 23 24 25 21 C 0.000000 22 C 1.395089 0.000000 23 C 2.418499 1.396896 0.000000 24 H 3.394505 2.142767 1.087484 0.000000 25 H 2.156089 1.087330 2.155715 2.460356 0.000000 26 H 1.087074 2.157453 3.405071 4.290515 2.487048 27 H 2.157423 3.399895 3.871688 4.958994 4.301190 28 H 3.393969 3.871160 3.398495 4.310869 4.958488 29 C 9.478403 8.969023 7.646788 7.466404 9.717279 30 H 10.192617 9.707010 8.420984 8.246611 10.442485 31 H 9.891313 9.255326 7.888687 7.572275 9.930177 32 H 9.653697 9.256386 7.950142 7.872540 10.076048 33 H 8.004477 7.371275 6.099085 5.839618 8.018235 34 H 7.445849 7.229410 6.024261 6.192680 8.150778 26 27 28 29 30 26 H 0.000000 27 H 2.487886 0.000000 28 H 4.289277 2.457878 0.000000 29 C 10.542812 9.409087 7.063185 0.000000 30 H 11.235825 10.084654 7.791210 1.098923 0.000000 31 H 10.967705 10.000112 7.667144 1.098940 1.760315 32 H 10.718808 9.381678 6.962877 1.095781 1.773935 33 H 9.034839 8.261885 6.174338 2.207880 2.577825 34 H 8.489761 7.008276 4.585095 2.712345 3.478365 31 32 33 34 31 H 0.000000 32 H 1.773900 0.000000 33 H 2.580144 3.109069 0.000000 34 H 3.487282 2.398459 3.057413 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2987376 0.2972712 0.2931089 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8170629468 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000016 0.000078 0.000006 Rot= 1.000000 0.000000 0.000002 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942863012 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000931184 -0.001394304 -0.000991716 2 6 -0.001375820 0.001726659 0.001424705 3 6 0.000195591 0.001578075 0.000004322 4 1 0.000247281 -0.001909379 -0.000444691 5 6 0.000004870 0.000003187 -0.000002309 6 1 0.000001505 0.000003677 -0.000004326 7 1 0.000001616 0.000001509 -0.000002287 8 1 0.000002325 -0.000001673 -0.000002470 9 14 0.000005711 0.000002907 0.000004004 10 6 0.000002610 -0.000008918 -0.000002406 11 1 0.000000150 -0.000002522 0.000004131 12 1 -0.000001111 -0.000002074 0.000004639 13 1 0.000001531 -0.000003658 0.000001946 14 6 -0.000007252 -0.000003305 0.000005771 15 1 -0.000003346 0.000000824 0.000003609 16 1 -0.000002492 0.000002431 0.000002080 17 1 -0.000003435 0.000002579 0.000004234 18 6 -0.000001111 -0.000001856 -0.000001406 19 6 0.000001645 0.000001527 -0.000001011 20 6 0.000000079 0.000001315 -0.000002290 21 6 0.000002533 -0.000001452 -0.000002563 22 6 0.000003322 -0.000002306 -0.000000965 23 6 0.000001658 -0.000002291 -0.000001511 24 1 0.000002602 -0.000003796 0.000001216 25 1 0.000003487 -0.000003853 -0.000001787 26 1 0.000003240 -0.000000307 -0.000003846 27 1 0.000000396 0.000003129 -0.000003023 28 1 -0.000001527 0.000003422 -0.000000680 29 6 0.000002336 -0.000000121 0.000005082 30 1 -0.000002790 0.000002414 -0.000000312 31 1 -0.000002611 0.000000144 0.000001966 32 1 -0.000004915 0.000003352 0.000000329 33 1 -0.000000030 0.000000926 -0.000000265 34 1 -0.000009233 0.000003739 0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909379 RMS 0.000409840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001536251 RMS 0.000185129 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 31 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.08D-08 DEPred=-2.73D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.82D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00092 0.00116 0.00172 0.00254 0.00266 Eigenvalues --- 0.00297 0.01252 0.01263 0.01954 0.02016 Eigenvalues --- 0.02089 0.02135 0.02145 0.02396 0.02474 Eigenvalues --- 0.02606 0.02642 0.02736 0.02763 0.03045 Eigenvalues --- 0.03217 0.03395 0.03597 0.03974 0.04320 Eigenvalues --- 0.05092 0.05228 0.05339 0.05421 0.05478 Eigenvalues --- 0.07117 0.07140 0.08308 0.08786 0.11971 Eigenvalues --- 0.12020 0.12522 0.12891 0.13153 0.14044 Eigenvalues --- 0.14144 0.14310 0.14539 0.14856 0.15336 Eigenvalues --- 0.15837 0.15893 0.15975 0.16006 0.16021 Eigenvalues --- 0.16070 0.16247 0.16376 0.16606 0.17007 Eigenvalues --- 0.17591 0.18240 0.18821 0.19556 0.19772 Eigenvalues --- 0.19820 0.20443 0.21970 0.22024 0.23478 Eigenvalues --- 0.28180 0.32215 0.32731 0.33601 0.33689 Eigenvalues --- 0.33811 0.33915 0.33965 0.33987 0.34048 Eigenvalues --- 0.34086 0.34126 0.34186 0.34430 0.34545 Eigenvalues --- 0.34625 0.34940 0.35123 0.35128 0.35148 Eigenvalues --- 0.35154 0.35359 0.36305 0.41015 0.41377 Eigenvalues --- 0.43055 0.45601 0.45875 0.46419 0.59764 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.91286643D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13969 -0.14356 0.00388 Iteration 1 RMS(Cart)= 0.00021390 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R2 2.84098 0.00000 0.00000 0.00000 -0.00001 2.84098 R3 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.84925 0.00000 0.00001 -0.00002 -0.00001 2.84924 R5 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R6 2.08143 0.00000 0.00000 0.00000 0.00001 2.08143 R7 2.90772 0.00000 0.00001 -0.00002 -0.00001 2.90771 R8 3.64428 0.00000 -0.00001 0.00001 0.00000 3.64428 R9 2.07331 0.00000 0.00000 0.00000 0.00000 2.07330 R10 2.06960 0.00000 0.00000 0.00001 0.00000 2.06960 R11 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R12 3.57509 0.00000 0.00000 0.00000 0.00000 3.57509 R13 3.58127 0.00000 0.00000 -0.00001 -0.00001 3.58127 R14 3.58396 0.00000 -0.00001 -0.00001 -0.00001 3.58395 R15 2.07188 0.00000 0.00000 0.00000 0.00001 2.07188 R16 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R17 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 R18 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07253 0.00000 0.00000 0.00000 0.00001 2.07253 R20 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 R21 2.66214 0.00000 0.00000 0.00000 0.00000 2.66214 R22 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R23 2.63624 0.00000 0.00000 0.00000 0.00000 2.63624 R24 2.05799 0.00000 0.00000 0.00000 0.00000 2.05798 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63975 0.00000 0.00000 0.00000 0.00000 2.63975 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R33 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 R34 2.07073 0.00000 0.00000 0.00000 0.00000 2.07073 A1 2.17605 0.00000 0.00000 -0.00001 0.00000 2.17605 A2 2.08624 0.00000 0.00000 0.00000 0.00001 2.08625 A3 2.02066 0.00000 0.00000 0.00000 0.00000 2.02066 A4 2.22129 0.00002 0.00000 0.00002 0.00002 2.22131 A5 2.05029 0.00003 -0.00002 -0.00003 -0.00005 2.05024 A6 2.01019 -0.00001 0.00002 0.00001 0.00002 2.01022 A7 1.87565 0.00002 -0.00001 0.00001 0.00000 1.87566 A8 2.00148 -0.00016 0.00000 0.00001 0.00001 2.00149 A9 1.91429 0.00019 0.00001 0.00003 0.00003 1.91432 A10 1.89384 -0.00051 0.00000 -0.00001 -0.00001 1.89383 A11 1.81293 0.00055 0.00001 -0.00002 -0.00001 1.81292 A12 1.95417 -0.00003 0.00000 -0.00002 -0.00003 1.95415 A13 1.93638 0.00000 0.00000 0.00000 -0.00001 1.93638 A14 1.93642 0.00000 -0.00001 0.00001 0.00001 1.93642 A15 1.95515 0.00000 0.00000 0.00000 0.00000 1.95515 A16 1.88847 0.00000 0.00000 0.00001 0.00001 1.88848 A17 1.87201 0.00000 0.00001 -0.00001 0.00000 1.87201 A18 1.87226 0.00000 0.00000 0.00000 0.00000 1.87226 A19 1.92465 0.00000 -0.00002 0.00002 0.00000 1.92464 A20 1.90887 0.00000 0.00001 0.00001 0.00002 1.90888 A21 1.89553 0.00000 0.00001 -0.00002 -0.00002 1.89552 A22 1.91303 0.00000 0.00000 0.00000 0.00000 1.91303 A23 1.92205 0.00000 0.00000 -0.00001 -0.00001 1.92204 A24 1.89940 0.00000 0.00000 0.00001 0.00001 1.89941 A25 1.94221 0.00000 0.00000 -0.00002 -0.00002 1.94218 A26 1.91949 0.00000 0.00001 0.00002 0.00003 1.91952 A27 1.96309 0.00000 0.00000 0.00001 0.00001 1.96311 A28 1.87939 0.00000 -0.00001 -0.00001 -0.00003 1.87936 A29 1.87970 0.00000 0.00000 -0.00001 0.00000 1.87970 A30 1.87673 0.00000 0.00000 0.00001 0.00001 1.87674 A31 1.93178 0.00000 0.00001 0.00001 0.00002 1.93180 A32 1.95114 0.00000 -0.00001 -0.00001 -0.00002 1.95112 A33 1.94219 0.00000 0.00001 0.00001 0.00002 1.94222 A34 1.87389 0.00000 -0.00001 -0.00001 -0.00001 1.87388 A35 1.88213 0.00000 0.00000 0.00000 -0.00001 1.88213 A36 1.87963 0.00000 0.00000 0.00000 0.00000 1.87963 A37 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A38 2.13485 0.00000 0.00000 0.00000 0.00000 2.13485 A39 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A40 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A41 2.09210 0.00000 0.00000 0.00000 0.00000 2.09209 A42 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A47 2.09753 0.00000 0.00000 0.00000 -0.00001 2.09752 A48 2.09822 0.00000 0.00000 0.00000 0.00001 2.09823 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09563 0.00000 0.00000 0.00000 0.00001 2.09563 A51 2.09235 0.00000 0.00000 0.00000 -0.00001 2.09234 A52 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A53 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A54 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A55 1.94539 0.00000 0.00000 0.00001 0.00001 1.94540 A56 1.94587 0.00000 0.00000 0.00000 0.00000 1.94587 A57 1.94614 0.00000 0.00000 0.00002 0.00002 1.94616 A58 1.85766 0.00000 0.00000 -0.00001 -0.00001 1.85766 A59 1.88245 0.00000 0.00000 -0.00001 -0.00001 1.88244 A60 1.88237 0.00000 0.00000 -0.00001 -0.00001 1.88236 D1 3.10674 0.00039 0.00002 -0.00005 -0.00003 3.10671 D2 0.02531 -0.00039 -0.00001 0.00007 0.00006 0.02537 D3 -0.05868 0.00039 0.00006 -0.00007 -0.00001 -0.05869 D4 -3.14011 -0.00039 0.00003 0.00005 0.00007 -3.14004 D5 2.08479 0.00000 0.00002 0.00002 0.00004 2.08483 D6 -2.12519 0.00000 0.00002 0.00001 0.00004 -2.12516 D7 -0.02008 0.00000 0.00002 0.00001 0.00003 -0.02005 D8 -1.03378 0.00000 -0.00002 0.00004 0.00002 -1.03376 D9 1.03942 0.00000 -0.00002 0.00003 0.00002 1.03944 D10 -3.13865 0.00000 -0.00002 0.00003 0.00001 -3.13864 D11 2.61799 -0.00154 0.00000 0.00000 0.00000 2.61799 D12 0.51106 -0.00079 0.00001 -0.00001 0.00000 0.51107 D13 -1.70513 -0.00079 0.00001 -0.00001 0.00000 -1.70513 D14 -0.58258 -0.00076 0.00003 -0.00012 -0.00009 -0.58267 D15 -2.68951 -0.00002 0.00004 -0.00012 -0.00008 -2.68959 D16 1.37748 -0.00002 0.00004 -0.00013 -0.00008 1.37740 D17 0.94471 -0.00019 0.00007 0.00010 0.00017 0.94488 D18 3.04452 -0.00019 0.00007 0.00012 0.00018 3.04470 D19 -1.14681 -0.00019 0.00006 0.00012 0.00018 -1.14663 D20 -1.15217 0.00027 0.00008 0.00008 0.00017 -1.15200 D21 0.94764 0.00027 0.00008 0.00010 0.00018 0.94782 D22 3.03950 0.00027 0.00008 0.00010 0.00018 3.03967 D23 3.14031 -0.00008 0.00007 0.00013 0.00020 3.14051 D24 -1.04307 -0.00008 0.00007 0.00015 0.00022 -1.04285 D25 1.04879 -0.00008 0.00006 0.00015 0.00021 1.04901 D26 1.20037 -0.00015 -0.00001 0.00006 0.00005 1.20042 D27 -0.90455 -0.00015 -0.00001 0.00005 0.00005 -0.90451 D28 -2.97522 -0.00015 -0.00002 0.00005 0.00003 -2.97519 D29 -3.08221 0.00023 -0.00002 0.00008 0.00006 -3.08215 D30 1.09605 0.00023 -0.00001 0.00007 0.00006 1.09611 D31 -0.97461 0.00023 -0.00002 0.00006 0.00004 -0.97457 D32 -1.04218 -0.00008 -0.00001 0.00004 0.00003 -1.04215 D33 3.13609 -0.00007 -0.00001 0.00003 0.00003 3.13611 D34 1.06542 -0.00008 -0.00002 0.00003 0.00001 1.06543 D35 -3.07094 0.00000 0.00010 -0.00005 0.00005 -3.07090 D36 -0.98988 0.00000 0.00009 -0.00007 0.00002 -0.98986 D37 1.10133 0.00000 0.00010 -0.00004 0.00006 1.10139 D38 -0.96852 0.00000 0.00010 -0.00004 0.00006 -0.96845 D39 1.11255 0.00000 0.00009 -0.00006 0.00003 1.11259 D40 -3.07943 0.00000 0.00010 -0.00002 0.00008 -3.07935 D41 1.12059 0.00000 0.00011 -0.00003 0.00007 1.12067 D42 -3.08152 0.00000 0.00010 -0.00005 0.00004 -3.08148 D43 -0.99032 0.00000 0.00011 -0.00002 0.00009 -0.99023 D44 -3.11148 0.00000 0.00000 0.00005 0.00005 -3.11143 D45 -1.02339 0.00000 -0.00001 0.00004 0.00003 -1.02336 D46 1.07912 0.00000 -0.00001 0.00004 0.00003 1.07915 D47 1.05971 0.00000 0.00002 0.00002 0.00005 1.05976 D48 -3.13538 0.00000 0.00001 0.00002 0.00003 -3.13535 D49 -1.03288 0.00000 0.00001 0.00002 0.00003 -1.03285 D50 -1.04323 0.00000 0.00002 0.00003 0.00005 -1.04318 D51 1.04487 0.00000 0.00000 0.00003 0.00003 1.04490 D52 -3.13581 0.00000 0.00001 0.00003 0.00003 -3.13578 D53 1.07659 0.00000 -0.00013 -0.00017 -0.00029 1.07630 D54 -2.06317 0.00000 -0.00013 -0.00019 -0.00032 -2.06349 D55 -3.09740 0.00000 -0.00015 -0.00016 -0.00031 -3.09771 D56 0.04603 0.00000 -0.00015 -0.00019 -0.00034 0.04569 D57 -1.00003 0.00000 -0.00014 -0.00017 -0.00031 -1.00034 D58 2.14340 0.00000 -0.00015 -0.00019 -0.00034 2.14306 D59 -3.13954 0.00000 0.00001 -0.00002 -0.00001 -3.13955 D60 0.00383 0.00000 -0.00002 0.00001 -0.00001 0.00382 D61 0.00031 0.00000 0.00001 0.00000 0.00001 0.00032 D62 -3.13951 0.00000 -0.00001 0.00003 0.00002 -3.13949 D63 3.14069 0.00000 0.00001 0.00001 0.00002 3.14072 D64 -0.00317 0.00000 0.00001 0.00001 0.00002 -0.00315 D65 0.00088 0.00000 0.00000 -0.00001 -0.00001 0.00088 D66 3.14020 0.00000 0.00000 -0.00002 -0.00001 3.14019 D67 -0.00090 0.00000 -0.00001 0.00001 -0.00001 -0.00091 D68 -3.14129 0.00000 -0.00002 0.00001 -0.00001 -3.14129 D69 3.13894 0.00000 0.00001 -0.00002 -0.00001 3.13893 D70 -0.00144 0.00000 0.00000 -0.00001 -0.00001 -0.00145 D71 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D72 -3.14070 0.00000 0.00000 0.00001 0.00000 -3.14070 D73 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14068 D74 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D75 0.00085 0.00000 0.00002 0.00000 0.00002 0.00087 D76 -3.14054 0.00000 0.00000 0.00002 0.00002 -3.14053 D77 -3.14132 0.00000 0.00001 -0.00001 0.00001 -3.14131 D78 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D79 -0.00148 0.00000 -0.00001 0.00000 -0.00001 -0.00149 D80 -3.14082 0.00000 -0.00002 0.00001 -0.00001 -3.14083 D81 3.13992 0.00000 0.00000 -0.00001 -0.00001 3.13991 D82 0.00058 0.00000 0.00000 0.00000 0.00000 0.00057 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-7.023237D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5078 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1014 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5387 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9285 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0952 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0961 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8919 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8951 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8966 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0958 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.395 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6787 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.533 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7754 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2707 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.4728 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.1756 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.467 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.6763 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 109.6805 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 108.509 -DE/DX = -0.0005 ! ! A11 A(4,3,9) 103.8735 -DE/DX = 0.0006 ! ! A12 A(5,3,9) 111.9659 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9466 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9485 -DE/DX = 0.0 ! ! A15 A(3,5,8) 112.022 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.2015 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2583 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.2727 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2742 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.37 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6061 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6086 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1254 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8277 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2803 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9789 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4769 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6811 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6991 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5288 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.683 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.792 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.2796 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3661 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8383 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.695 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4695 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3182 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2122 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6357 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8682 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.496 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9571 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9731 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0697 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6014 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1794 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2191 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0466 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0706 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8828 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5469 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7854 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6676 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4624 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4901 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.5058 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4363 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8564 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.852 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.0032 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 1.4502 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) -3.3622 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) -179.9152 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 119.4497 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.7646 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.1507 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.2311 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.5546 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.8315 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 149.9999 -DE/DX = -0.0015 ! ! D12 D(1,2,3,5) 29.2817 -DE/DX = -0.0008 ! ! D13 D(1,2,3,9) -97.6967 -DE/DX = -0.0008 ! ! D14 D(34,2,3,4) -33.3794 -DE/DX = -0.0008 ! ! D15 D(34,2,3,5) -154.0976 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 78.924 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 54.1277 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 174.4379 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -65.7074 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -66.0146 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 54.2957 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) 174.1504 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) 179.9265 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -59.7633 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 60.0914 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 68.7763 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -51.827 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -170.4673 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -176.5976 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 62.7991 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -55.8411 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -59.7123 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 179.6844 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 61.0442 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -175.9521 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -56.7157 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 63.1016 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.492 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.7445 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.4382 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 64.2053 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.5582 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.7409 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.2749 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.6359 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.8288 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.7168 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.6443 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.1795 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.7725 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.8665 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.6688 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.6839 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.2107 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.4678 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.6375 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.2978 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.8076 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8822 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.2195 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0177 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8806 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9485 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.1816 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0506 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9205 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0518 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9824 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8478 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0828 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0179 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.949 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9484 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0185 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.049 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.94 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9841 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.027 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0846 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9559 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9043 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01133753 RMS(Int)= 0.00513266 Iteration 2 RMS(Cart)= 0.00010843 RMS(Int)= 0.00513246 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00513246 Iteration 1 RMS(Cart)= 0.00694440 RMS(Int)= 0.00312472 Iteration 2 RMS(Cart)= 0.00424380 RMS(Int)= 0.00347691 Iteration 3 RMS(Cart)= 0.00258980 RMS(Int)= 0.00397269 Iteration 4 RMS(Cart)= 0.00157911 RMS(Int)= 0.00434461 Iteration 5 RMS(Cart)= 0.00096236 RMS(Int)= 0.00459047 Iteration 6 RMS(Cart)= 0.00058632 RMS(Int)= 0.00474618 Iteration 7 RMS(Cart)= 0.00035715 RMS(Int)= 0.00484299 Iteration 8 RMS(Cart)= 0.00021753 RMS(Int)= 0.00490264 Iteration 9 RMS(Cart)= 0.00013248 RMS(Int)= 0.00493921 Iteration 10 RMS(Cart)= 0.00008068 RMS(Int)= 0.00496156 Iteration 11 RMS(Cart)= 0.00004913 RMS(Int)= 0.00497521 Iteration 12 RMS(Cart)= 0.00002992 RMS(Int)= 0.00498353 Iteration 13 RMS(Cart)= 0.00001822 RMS(Int)= 0.00498861 Iteration 14 RMS(Cart)= 0.00001110 RMS(Int)= 0.00499170 Iteration 15 RMS(Cart)= 0.00000676 RMS(Int)= 0.00499358 Iteration 16 RMS(Cart)= 0.00000411 RMS(Int)= 0.00499473 Iteration 17 RMS(Cart)= 0.00000251 RMS(Int)= 0.00499543 Iteration 18 RMS(Cart)= 0.00000153 RMS(Int)= 0.00499585 Iteration 19 RMS(Cart)= 0.00000093 RMS(Int)= 0.00499611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578836 -0.285692 0.667916 2 6 0 0.598621 0.340559 0.796215 3 6 0 1.588087 0.200019 1.925169 4 1 0 2.580944 0.463908 1.527747 5 6 0 1.633465 -1.188448 2.586742 6 1 0 1.812183 -1.972762 1.840651 7 1 0 2.431569 -1.239789 3.334965 8 1 0 0.693877 -1.432000 3.095896 9 14 0 1.281282 1.605332 3.209685 10 6 0 -0.360814 1.326405 4.106813 11 1 0 -0.586405 2.153600 4.790147 12 1 0 -1.178479 1.262706 3.380007 13 1 0 -0.366427 0.399757 4.692073 14 6 0 1.242008 3.276112 2.316115 15 1 0 1.099081 4.094557 3.031426 16 1 0 2.177065 3.471761 1.777390 17 1 0 0.423215 3.319077 1.588765 18 6 0 2.712237 1.610382 4.454373 19 6 0 4.031624 1.854188 4.025023 20 6 0 5.102538 1.861180 4.919027 21 6 0 4.878943 1.623528 6.276980 22 6 0 3.581971 1.379925 6.729529 23 6 0 2.515882 1.373451 5.826896 24 1 0 1.514080 1.181825 6.204120 25 1 0 3.399048 1.194962 7.785283 26 1 0 5.710686 1.628959 6.976917 27 1 0 6.110168 2.052732 4.558160 28 1 0 4.232747 2.044824 2.971831 29 6 0 -1.555712 -0.049992 -0.450290 30 1 0 -1.735561 -0.967881 -1.027277 31 1 0 -2.534043 0.274102 -0.068637 32 1 0 -1.194654 0.717649 -1.143956 33 1 0 -0.868581 -1.040746 1.399304 34 1 0 0.842068 1.106438 0.056405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339797 0.000000 3 C 2.551893 1.507757 0.000000 4 H 3.359378 2.116592 1.101521 0.000000 5 C 3.064497 2.571917 1.538694 2.179328 0.000000 6 H 3.152537 2.813368 2.185942 2.574154 1.097151 7 H 4.133521 3.507486 2.184499 2.488159 1.095191 8 H 2.971348 2.905095 2.198568 3.100740 1.096076 9 Si 3.673772 2.809006 1.928475 2.412651 2.883973 10 C 3.804261 3.585034 3.134729 4.006173 3.551373 11 H 4.789884 4.543445 4.093042 4.850815 4.577347 12 H 3.180023 3.268703 3.301477 4.266405 3.813720 13 H 4.087639 4.014041 3.393490 4.324820 3.309740 14 C 4.326486 3.367716 3.120089 3.212905 4.489852 15 H 5.252444 4.397628 4.078034 4.199831 5.328551 16 H 4.790029 3.641238 3.327616 3.045098 4.761103 17 H 3.853106 3.087146 3.346433 3.579316 4.772677 18 C 5.363163 4.411570 3.106399 3.145915 3.533447 19 C 6.091436 4.949928 3.621676 3.205267 4.132487 20 C 7.413435 6.292467 4.906527 4.451020 5.174384 21 C 8.055686 7.071489 5.638650 5.401919 5.661996 22 C 7.538551 6.721970 5.333820 5.375842 5.249372 23 C 6.240601 5.481834 4.178662 4.394790 4.223811 24 H 6.097824 5.548984 4.390768 4.849955 4.326415 25 H 8.286906 7.577564 6.213729 6.352990 5.985211 26 H 9.111941 8.123686 6.675167 6.391094 6.620812 27 H 8.083625 6.889188 5.551072 4.915606 5.867930 28 H 5.821569 4.565599 3.390138 2.704279 4.166367 29 C 1.503404 2.519415 3.948263 4.613962 4.548680 30 H 2.162654 3.238139 4.596473 5.216358 4.945717 31 H 2.163033 3.250533 4.579597 5.361676 5.153466 32 H 2.160742 2.668763 4.175059 4.632227 5.054659 33 H 1.090407 2.103426 2.802008 3.765595 2.773456 34 H 2.081091 1.092317 2.206903 2.366724 3.506483 6 7 8 9 10 6 H 0.000000 7 H 1.775912 0.000000 8 H 1.765977 1.764561 0.000000 9 Si 3.867670 3.071412 3.095704 0.000000 10 C 4.554329 3.870207 3.121397 1.891856 0.000000 11 H 5.610670 4.768733 4.167270 2.507331 1.096398 12 H 4.667113 4.392831 3.293612 2.489343 1.095847 13 H 4.301836 3.515485 2.650916 2.523060 1.096009 14 C 5.301117 4.779798 4.803626 1.895129 3.094672 15 H 6.224053 5.506625 5.541768 2.502242 3.309142 16 H 5.457103 4.968855 5.290102 2.517430 4.058275 17 H 5.476883 5.278822 4.991737 2.510095 3.305452 18 C 4.525546 3.074952 3.895553 1.896551 3.105653 19 C 4.933857 3.550922 4.775234 2.879424 4.424788 20 C 5.916245 4.388546 5.796994 4.193961 5.549224 21 C 6.482233 4.779506 6.080323 4.727769 5.679169 22 C 6.186582 4.439527 5.426906 4.211091 4.735721 23 C 5.251903 3.611904 4.318404 2.903067 3.352055 24 H 5.392602 3.864978 4.143172 3.033182 2.816882 25 H 6.920352 5.164238 6.017411 5.058600 5.261651 26 H 7.385930 5.678569 7.042739 5.814827 6.722510 27 H 6.485533 5.086157 6.604376 5.033556 6.527240 28 H 4.824904 3.763615 4.962591 2.993472 4.785928 29 C 4.504239 5.625138 4.421089 4.917728 4.908099 30 H 4.671326 6.038879 4.808132 5.802983 5.789003 31 H 5.251996 6.207550 4.831617 5.203487 4.823344 32 H 5.018692 6.086198 5.115065 5.086495 5.351304 33 H 2.872271 3.831109 2.339397 3.860197 3.632057 34 H 3.688649 4.333619 3.962845 3.222573 4.230971 11 12 13 14 15 11 H 0.000000 12 H 1.769954 0.000000 13 H 1.770304 1.767944 0.000000 14 C 3.274746 3.323316 4.062716 0.000000 15 H 3.114687 3.650777 4.307785 1.096335 0.000000 16 H 4.295464 4.325272 4.939831 1.096737 1.767068 17 H 3.553380 3.162694 4.333184 1.096041 1.771845 18 C 3.359891 4.051273 3.316668 3.083565 3.286058 19 C 4.690549 5.283093 4.680082 3.567098 3.821818 20 C 5.697911 6.494454 5.665407 4.866300 4.957689 21 C 5.688732 6.724211 5.614575 5.625547 5.561202 22 C 4.662096 5.821935 4.549924 5.343143 5.216315 23 C 3.362687 4.432587 3.247091 4.191474 4.150469 24 H 2.712140 3.902823 2.536577 4.424550 4.326918 25 H 5.076777 6.353330 4.937520 6.236650 6.024671 26 H 6.686596 7.780264 6.607779 6.663728 6.550799 27 H 6.701349 7.425400 6.685547 5.497490 5.622362 28 H 5.151924 5.482671 5.178598 3.300083 3.744972 29 C 5.766936 4.066529 5.297222 5.152009 6.028894 30 H 6.701240 4.970916 6.037874 6.168927 7.080716 31 H 5.561797 3.835106 5.232467 5.381233 6.116033 32 H 6.135593 4.556709 5.903072 4.945215 5.839396 33 H 4.667043 3.053705 3.628985 4.891870 5.736450 34 H 5.054245 3.892732 4.842445 3.158120 4.224413 16 17 18 19 20 16 H 0.000000 17 H 1.770559 0.000000 18 C 3.304145 4.046105 0.000000 19 C 3.332835 4.593676 1.408745 0.000000 20 C 4.585002 5.925552 2.447926 1.395045 0.000000 21 C 5.564389 6.686386 2.831375 2.417119 1.396607 22 C 5.556368 6.337626 2.446607 2.782349 2.412809 23 C 4.573423 5.111405 1.406595 2.403191 2.784402 24 H 5.027852 5.201858 2.163529 3.396846 3.871695 25 H 6.540018 7.194740 3.426258 3.869662 3.400169 26 H 6.551143 7.736021 3.918452 3.403477 2.158398 27 H 5.021516 6.539293 3.428174 2.154994 1.087306 28 H 2.772844 4.248426 2.167630 1.089039 2.140522 29 C 5.594544 4.407326 6.710287 7.407607 8.764384 30 H 6.548681 5.466443 7.515240 8.170081 9.493246 31 H 5.985597 4.556779 7.054553 7.897006 9.258130 32 H 5.242889 4.105203 6.884916 7.438014 8.816012 33 H 5.457255 4.551120 5.402239 6.267938 7.514246 34 H 3.215394 2.723846 4.805582 5.146098 6.508943 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418507 1.396903 0.000000 24 H 3.394513 2.142773 1.087486 0.000000 25 H 2.156093 1.087331 2.155719 2.460357 0.000000 26 H 1.087078 2.157462 3.405086 4.290530 2.487062 27 H 2.157423 3.399896 3.871693 4.959001 4.301193 28 H 3.393976 3.871162 3.398494 4.310871 4.958492 29 C 9.458415 8.943727 7.616240 7.431161 9.691450 30 H 10.189173 9.693110 8.398588 8.214286 10.426088 31 H 9.850897 9.211055 7.840128 7.520554 9.886031 32 H 9.632212 9.232905 7.924073 7.845185 10.052922 33 H 7.995256 7.353800 6.073426 5.805442 7.999486 34 H 7.433660 7.218896 6.014275 6.184794 8.141348 26 27 28 29 30 26 H 0.000000 27 H 2.487882 0.000000 28 H 4.289285 2.457887 0.000000 29 C 10.525342 9.395303 7.043111 0.000000 30 H 11.236427 10.093397 7.790376 1.098990 0.000000 31 H 10.929365 9.964595 7.626883 1.099012 1.760421 32 H 10.698729 9.362532 6.939581 1.095815 1.774037 33 H 9.029056 8.261411 6.165804 2.207881 2.577839 34 H 8.477615 6.993865 4.569134 2.709874 3.481571 31 32 33 34 31 H 0.000000 32 H 1.773981 0.000000 33 H 2.580201 3.109092 0.000000 34 H 3.479446 2.395884 3.056157 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3034124 0.2982157 0.2943299 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6148847859 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.004726 -0.009385 -0.003084 Rot= 1.000000 0.000167 0.000165 -0.000358 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942307800 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980103 -0.002029429 -0.001366090 2 6 -0.002662627 0.003009867 0.002890049 3 6 -0.000569992 0.005017125 0.000349092 4 1 0.001010179 -0.005417752 -0.000770094 5 6 0.001236184 0.000511593 -0.001392434 6 1 0.000024456 -0.000115135 0.000067835 7 1 0.000019695 -0.000032154 -0.000032311 8 1 -0.000030942 0.000363372 -0.000197282 9 14 -0.001119187 -0.000241677 0.000880480 10 6 -0.000019214 0.000219497 0.000199552 11 1 -0.000081391 -0.000026789 0.000050223 12 1 0.000047559 0.000042486 0.000011929 13 1 0.000028878 -0.000014982 0.000029874 14 6 0.000063658 -0.000030648 -0.000097292 15 1 0.000037863 -0.000046119 0.000035050 16 1 0.000018673 0.000062513 -0.000019039 17 1 0.000027083 -0.000016850 0.000064583 18 6 0.000035787 0.000005508 -0.000069932 19 6 0.000007512 -0.000009962 0.000040571 20 6 0.000016825 0.000000559 -0.000010753 21 6 0.000008771 0.000002853 -0.000011627 22 6 -0.000007852 -0.000009438 -0.000013521 23 6 -0.000000642 -0.000027730 0.000030677 24 1 0.000009559 0.000000926 -0.000015267 25 1 0.000003087 -0.000002808 -0.000002849 26 1 0.000000950 0.000002246 -0.000007177 27 1 -0.000000431 0.000001909 -0.000001788 28 1 0.000021906 0.000026653 0.000002910 29 6 0.000048002 -0.000199381 -0.000057746 30 1 -0.000042814 0.000072230 -0.000045607 31 1 0.000046419 -0.000016469 0.000028081 32 1 -0.000001203 -0.000014663 0.000003350 33 1 0.000098075 -0.000288902 -0.000061633 34 1 0.000745073 -0.000798449 -0.000511815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417752 RMS 0.000969099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003437935 RMS 0.000485229 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 32 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00092 0.00116 0.00172 0.00254 0.00266 Eigenvalues --- 0.00297 0.01252 0.01266 0.01952 0.02015 Eigenvalues --- 0.02089 0.02135 0.02145 0.02396 0.02474 Eigenvalues --- 0.02606 0.02642 0.02736 0.02762 0.03045 Eigenvalues --- 0.03215 0.03362 0.03597 0.03974 0.04352 Eigenvalues --- 0.05091 0.05226 0.05341 0.05422 0.05479 Eigenvalues --- 0.07116 0.07140 0.08309 0.08788 0.11968 Eigenvalues --- 0.12017 0.12524 0.12891 0.13167 0.14044 Eigenvalues --- 0.14138 0.14307 0.14537 0.14836 0.15328 Eigenvalues --- 0.15835 0.15890 0.15974 0.16006 0.16020 Eigenvalues --- 0.16069 0.16242 0.16374 0.16602 0.17006 Eigenvalues --- 0.17594 0.18239 0.18818 0.19554 0.19772 Eigenvalues --- 0.19820 0.20431 0.21970 0.22024 0.23478 Eigenvalues --- 0.28181 0.32214 0.32734 0.33601 0.33689 Eigenvalues --- 0.33810 0.33915 0.33965 0.33987 0.34048 Eigenvalues --- 0.34086 0.34126 0.34186 0.34430 0.34546 Eigenvalues --- 0.34625 0.34940 0.35123 0.35128 0.35148 Eigenvalues --- 0.35154 0.35363 0.36303 0.41015 0.41377 Eigenvalues --- 0.43056 0.45601 0.45875 0.46419 0.59764 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.11577834D-04 EMin= 9.24905804D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02042387 RMS(Int)= 0.00040425 Iteration 2 RMS(Cart)= 0.00045272 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004439 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000267 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000292 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53185 0.00031 0.00000 0.00011 0.00011 2.53196 R2 2.84102 -0.00001 0.00000 -0.00019 -0.00019 2.84083 R3 2.06057 0.00013 0.00000 0.00047 0.00047 2.06104 R4 2.84925 -0.00017 0.00000 0.00117 0.00117 2.85042 R5 2.06418 -0.00005 0.00000 -0.00001 -0.00001 2.06417 R6 2.08157 -0.00011 0.00000 -0.00089 -0.00089 2.08068 R7 2.90771 -0.00128 0.00000 0.00038 0.00038 2.90809 R8 3.64429 0.00084 0.00000 0.00044 0.00044 3.64473 R9 2.07332 0.00004 0.00000 -0.00026 -0.00026 2.07306 R10 2.06961 -0.00001 0.00000 0.00026 0.00026 2.06988 R11 2.07128 -0.00014 0.00000 -0.00011 -0.00011 2.07117 R12 3.57509 0.00012 0.00000 0.00011 0.00011 3.57520 R13 3.58127 -0.00002 0.00000 -0.00052 -0.00052 3.58076 R14 3.58396 0.00003 0.00000 0.00030 0.00030 3.58427 R15 2.07189 0.00003 0.00000 0.00011 0.00011 2.07201 R16 2.07085 -0.00004 0.00000 -0.00010 -0.00010 2.07075 R17 2.07116 0.00002 0.00000 0.00002 0.00002 2.07117 R18 2.07177 -0.00002 0.00000 -0.00002 -0.00002 2.07175 R19 2.07253 0.00004 0.00000 0.00003 0.00003 2.07256 R20 2.07122 -0.00006 0.00000 -0.00005 -0.00005 2.07116 R21 2.66214 0.00003 0.00000 0.00005 0.00005 2.66219 R22 2.65808 0.00001 0.00000 -0.00001 -0.00001 2.65807 R23 2.63625 -0.00001 0.00000 -0.00006 -0.00006 2.63619 R24 2.05799 0.00000 0.00000 -0.00002 -0.00002 2.05796 R25 2.63920 -0.00001 0.00000 -0.00003 -0.00003 2.63918 R26 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R27 2.63634 0.00001 0.00000 0.00001 0.00001 2.63635 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05426 R29 2.63976 -0.00001 0.00000 0.00002 0.00002 2.63978 R30 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05475 R31 2.05505 -0.00001 0.00000 -0.00001 -0.00001 2.05504 R32 2.07679 -0.00003 0.00000 -0.00012 -0.00012 2.07667 R33 2.07683 -0.00004 0.00000 -0.00012 -0.00012 2.07672 R34 2.07079 -0.00001 0.00000 -0.00004 -0.00004 2.07075 A1 2.17607 0.00006 0.00000 -0.00018 -0.00018 2.17589 A2 2.08629 -0.00004 0.00000 0.00014 0.00014 2.08642 A3 2.02060 -0.00002 0.00000 -0.00005 -0.00005 2.02056 A4 2.22039 0.00004 0.00000 0.00109 0.00097 2.22136 A5 2.04738 0.00033 0.00000 0.00109 0.00098 2.04835 A6 2.01111 -0.00023 0.00000 0.00027 0.00016 2.01127 A7 1.87447 0.00042 0.00000 0.00255 0.00208 1.87656 A8 2.01020 -0.00072 0.00000 -0.00810 -0.00817 2.00203 A9 1.90330 0.00080 0.00000 0.01108 0.01103 1.91432 A10 1.92274 -0.00199 0.00000 -0.02625 -0.02628 1.89646 A11 1.78149 0.00184 0.00000 0.02578 0.02572 1.80720 A12 1.95614 -0.00004 0.00000 -0.00104 -0.00095 1.95519 A13 1.93638 0.00029 0.00000 -0.00004 -0.00004 1.93634 A14 1.93642 0.00010 0.00000 0.00070 0.00070 1.93712 A15 1.95514 -0.00062 0.00000 -0.00051 -0.00051 1.95463 A16 1.88848 -0.00012 0.00000 0.00023 0.00023 1.88871 A17 1.87201 0.00013 0.00000 -0.00004 -0.00004 1.87197 A18 1.87226 0.00022 0.00000 -0.00034 -0.00034 1.87192 A19 1.92464 0.00034 0.00000 0.00300 0.00300 1.92764 A20 1.90889 -0.00012 0.00000 -0.00124 -0.00124 1.90764 A21 1.89552 -0.00014 0.00000 -0.00149 -0.00149 1.89403 A22 1.91302 -0.00005 0.00000 0.00014 0.00014 1.91316 A23 1.92205 -0.00009 0.00000 -0.00107 -0.00107 1.92098 A24 1.89941 0.00006 0.00000 0.00062 0.00061 1.90003 A25 1.94218 0.00014 0.00000 -0.00168 -0.00168 1.94050 A26 1.91953 -0.00006 0.00000 0.00133 0.00133 1.92086 A27 1.96310 -0.00004 0.00000 0.00042 0.00042 1.96352 A28 1.87936 -0.00004 0.00000 -0.00080 -0.00080 1.87857 A29 1.87970 -0.00005 0.00000 -0.00010 -0.00010 1.87960 A30 1.87674 0.00005 0.00000 0.00083 0.00083 1.87757 A31 1.93180 -0.00009 0.00000 0.00109 0.00110 1.93290 A32 1.95111 0.00009 0.00000 -0.00024 -0.00024 1.95087 A33 1.94222 -0.00003 0.00000 -0.00147 -0.00147 1.94075 A34 1.87388 -0.00002 0.00000 0.00005 0.00005 1.87393 A35 1.88213 0.00005 0.00000 0.00059 0.00059 1.88272 A36 1.87963 -0.00001 0.00000 0.00002 0.00002 1.87966 A37 2.10260 0.00006 0.00000 -0.00024 -0.00024 2.10236 A38 2.13485 -0.00004 0.00000 0.00038 0.00038 2.13524 A39 2.04574 -0.00002 0.00000 -0.00014 -0.00014 2.04559 A40 2.12294 0.00002 0.00000 0.00013 0.00013 2.12307 A41 2.09209 0.00002 0.00000 -0.00002 -0.00002 2.09207 A42 2.06815 -0.00004 0.00000 -0.00011 -0.00011 2.06804 A43 2.09365 -0.00001 0.00000 -0.00002 -0.00002 2.09362 A44 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A45 2.09561 0.00000 0.00000 0.00002 0.00002 2.09563 A46 2.08744 0.00000 0.00000 -0.00004 -0.00004 2.08740 A47 2.09752 0.00000 0.00000 -0.00006 -0.00006 2.09746 A48 2.09823 0.00000 0.00000 0.00010 0.00010 2.09832 A49 2.09521 0.00001 0.00000 0.00002 0.00002 2.09523 A50 2.09563 0.00000 0.00000 0.00004 0.00004 2.09567 A51 2.09234 -0.00001 0.00000 -0.00006 -0.00006 2.09228 A52 2.12140 0.00000 0.00000 0.00005 0.00005 2.12145 A53 2.09065 -0.00001 0.00000 0.00003 0.00003 2.09068 A54 2.07114 0.00001 0.00000 -0.00008 -0.00008 2.07106 A55 1.94539 0.00014 0.00000 0.00070 0.00070 1.94609 A56 1.94590 -0.00008 0.00000 -0.00037 -0.00037 1.94552 A57 1.94610 -0.00002 0.00000 -0.00012 -0.00012 1.94598 A58 1.85766 -0.00002 0.00000 -0.00006 -0.00006 1.85760 A59 1.88248 -0.00005 0.00000 -0.00003 -0.00003 1.88245 A60 1.88237 0.00003 0.00000 -0.00014 -0.00014 1.88223 D1 3.08438 0.00089 0.00000 0.01553 0.01552 3.09990 D2 0.04769 -0.00085 0.00000 -0.01430 -0.01430 0.03339 D3 -0.08103 0.00073 0.00000 0.01103 0.01103 -0.07000 D4 -3.11772 -0.00101 0.00000 -0.01880 -0.01880 -3.13651 D5 2.08483 -0.00008 0.00000 -0.00181 -0.00181 2.08302 D6 -2.12514 -0.00006 0.00000 -0.00166 -0.00166 -2.12680 D7 -0.02005 -0.00010 0.00000 -0.00217 -0.00217 -0.02223 D8 -1.03375 0.00008 0.00000 0.00253 0.00253 -1.03122 D9 1.03946 0.00009 0.00000 0.00268 0.00268 1.04214 D10 -3.13864 0.00006 0.00000 0.00217 0.00217 -3.13647 D11 2.70526 -0.00344 0.00000 0.00000 0.00000 2.70526 D12 0.55631 -0.00069 0.00000 0.03764 0.03766 0.59398 D13 -1.66013 -0.00075 0.00000 0.03602 0.03606 -1.62407 D14 -0.53937 -0.00170 0.00000 0.02934 0.02932 -0.51005 D15 -2.68832 0.00104 0.00000 0.06698 0.06699 -2.62133 D16 1.37842 0.00098 0.00000 0.06536 0.06538 1.44380 D17 0.95568 -0.00071 0.00000 -0.00376 -0.00368 0.95200 D18 3.05550 -0.00060 0.00000 -0.00303 -0.00296 3.05255 D19 -1.13583 -0.00067 0.00000 -0.00333 -0.00325 -1.13908 D20 -1.16738 0.00079 0.00000 0.01916 0.01907 -1.14831 D21 0.93244 0.00091 0.00000 0.01988 0.01979 0.95224 D22 3.02430 0.00084 0.00000 0.01959 0.01950 3.04379 D23 -3.13813 -0.00024 0.00000 0.00393 0.00394 -3.13419 D24 -1.03831 -0.00012 0.00000 0.00465 0.00467 -1.03365 D25 1.05354 -0.00019 0.00000 0.00436 0.00437 1.05791 D26 1.20892 -0.00064 0.00000 0.00043 0.00036 1.20929 D27 -0.89600 -0.00072 0.00000 -0.00083 -0.00089 -0.89690 D28 -2.96668 -0.00064 0.00000 0.00001 -0.00005 -2.96674 D29 -3.09482 0.00100 0.00000 0.01962 0.01969 -3.07513 D30 1.08344 0.00092 0.00000 0.01836 0.01843 1.10187 D31 -0.98724 0.00100 0.00000 0.01920 0.01927 -0.96797 D32 -1.03795 -0.00030 0.00000 0.00313 0.00312 -1.03482 D33 3.14031 -0.00037 0.00000 0.00187 0.00186 -3.14101 D34 1.06963 -0.00029 0.00000 0.00271 0.00270 1.07234 D35 -3.07090 -0.00002 0.00000 -0.00616 -0.00616 -3.07705 D36 -0.98986 -0.00002 0.00000 -0.00736 -0.00736 -0.99721 D37 1.10139 -0.00003 0.00000 -0.00512 -0.00512 1.09627 D38 -0.96845 0.00002 0.00000 -0.00572 -0.00572 -0.97417 D39 1.11259 0.00001 0.00000 -0.00691 -0.00691 1.10567 D40 -3.07935 0.00001 0.00000 -0.00468 -0.00468 -3.08403 D41 1.12067 0.00000 0.00000 -0.00553 -0.00553 1.11514 D42 -3.08148 0.00000 0.00000 -0.00673 -0.00673 -3.08821 D43 -0.99023 -0.00001 0.00000 -0.00450 -0.00450 -0.99473 D44 -3.11143 0.00018 0.00000 -0.00603 -0.00603 -3.11746 D45 -1.02336 0.00016 0.00000 -0.00538 -0.00538 -1.02874 D46 1.07915 0.00020 0.00000 -0.00653 -0.00653 1.07262 D47 1.05976 -0.00013 0.00000 -0.00903 -0.00903 1.05073 D48 -3.13535 -0.00015 0.00000 -0.00838 -0.00838 3.13945 D49 -1.03285 -0.00011 0.00000 -0.00953 -0.00953 -1.04238 D50 -1.04318 -0.00003 0.00000 -0.00818 -0.00818 -1.05136 D51 1.04490 -0.00004 0.00000 -0.00754 -0.00754 1.03736 D52 -3.13578 -0.00001 0.00000 -0.00869 -0.00869 3.13872 D53 1.07630 -0.00014 0.00000 -0.00216 -0.00216 1.07413 D54 -2.06349 -0.00014 0.00000 -0.00214 -0.00214 -2.06563 D55 -3.09771 0.00013 0.00000 -0.00007 -0.00007 -3.09778 D56 0.04569 0.00013 0.00000 -0.00005 -0.00004 0.04565 D57 -1.00035 0.00005 0.00000 -0.00016 -0.00016 -1.00051 D58 2.14306 0.00005 0.00000 -0.00014 -0.00014 2.14292 D59 -3.13955 0.00000 0.00000 0.00012 0.00012 -3.13943 D60 0.00382 0.00001 0.00000 0.00035 0.00035 0.00417 D61 0.00032 0.00000 0.00000 0.00010 0.00010 0.00042 D62 -3.13949 0.00001 0.00000 0.00033 0.00033 -3.13916 D63 3.14072 0.00000 0.00000 -0.00007 -0.00007 3.14064 D64 -0.00315 0.00000 0.00000 -0.00025 -0.00025 -0.00340 D65 0.00088 0.00000 0.00000 -0.00005 -0.00005 0.00083 D66 3.14019 0.00000 0.00000 -0.00022 -0.00022 3.13997 D67 -0.00091 0.00000 0.00000 -0.00006 -0.00006 -0.00097 D68 -3.14129 0.00000 0.00000 0.00009 0.00009 -3.14120 D69 3.13893 -0.00001 0.00000 -0.00028 -0.00028 3.13865 D70 -0.00145 -0.00001 0.00000 -0.00014 -0.00014 -0.00159 D71 0.00030 0.00000 0.00000 -0.00005 -0.00005 0.00025 D72 -3.14070 0.00000 0.00000 0.00016 0.00016 -3.14054 D73 3.14068 0.00000 0.00000 -0.00019 -0.00019 3.14049 D74 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00030 D75 0.00087 0.00000 0.00000 0.00010 0.00010 0.00097 D76 -3.14053 0.00000 0.00000 0.00024 0.00024 -3.14029 D77 -3.14131 0.00000 0.00000 -0.00011 -0.00011 -3.14142 D78 0.00047 0.00000 0.00000 0.00003 0.00003 0.00051 D79 -0.00149 0.00000 0.00000 -0.00005 -0.00005 -0.00154 D80 -3.14083 0.00000 0.00000 0.00012 0.00012 -3.14071 D81 3.13991 0.00000 0.00000 -0.00019 -0.00019 3.13972 D82 0.00057 0.00000 0.00000 -0.00002 -0.00002 0.00056 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.094387 0.001800 NO RMS Displacement 0.020408 0.001200 NO Predicted change in Energy=-1.584289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588363 -0.268386 0.675161 2 6 0 0.600608 0.338505 0.790231 3 6 0 1.585952 0.209773 1.925011 4 1 0 2.584654 0.443972 1.524949 5 6 0 1.632445 -1.181113 2.581882 6 1 0 1.816405 -1.962119 1.833798 7 1 0 2.427020 -1.233439 3.333988 8 1 0 0.691123 -1.428752 3.085706 9 14 0 1.276783 1.609223 3.215698 10 6 0 -0.361988 1.326100 4.117703 11 1 0 -0.581641 2.149192 4.807989 12 1 0 -1.183940 1.270511 3.395160 13 1 0 -0.366772 0.395512 4.696699 14 6 0 1.233046 3.282228 2.327094 15 1 0 1.082696 4.098557 3.043284 16 1 0 2.169407 3.483752 1.792790 17 1 0 0.417290 3.321520 1.596177 18 6 0 2.710865 1.611486 4.457037 19 6 0 4.028946 1.857615 4.024925 20 6 0 5.102333 1.862596 4.915925 21 6 0 4.882683 1.620571 6.273735 22 6 0 3.587117 1.374703 6.729086 23 6 0 2.518538 1.370219 5.829371 24 1 0 1.517935 1.176867 6.208869 25 1 0 3.407147 1.186543 7.784779 26 1 0 5.716379 1.624579 6.971343 27 1 0 6.108799 2.056119 4.552850 28 1 0 4.227059 2.051937 2.971849 29 6 0 -1.549529 -0.057764 -0.461377 30 1 0 -1.742039 -0.993353 -1.004744 31 1 0 -2.524792 0.299587 -0.102417 32 1 0 -1.166985 0.675617 -1.180110 33 1 0 -0.898796 -0.990799 1.430989 34 1 0 0.873487 1.059071 0.015980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339855 0.000000 3 C 2.553117 1.508377 0.000000 4 H 3.361195 2.118341 1.101047 0.000000 5 C 3.066047 2.565919 1.538897 2.159794 0.000000 6 H 3.161342 2.803581 2.185988 2.544576 1.097014 7 H 4.134395 3.503925 2.185285 2.472080 1.095331 8 H 2.965511 2.898378 2.198338 3.086829 1.096016 9 Si 3.668585 2.820430 1.928710 2.434537 2.883435 10 C 3.800622 3.601945 3.138241 4.022838 3.552834 11 H 4.788005 4.562749 4.095286 4.869451 4.576971 12 H 3.181400 3.292249 3.310409 4.287559 3.821506 13 H 4.081988 4.024868 3.395568 4.332813 3.309844 14 C 4.318943 3.380448 3.118685 3.244376 4.488413 15 H 5.241243 4.409835 4.077553 4.232873 5.328230 16 H 4.788834 3.654973 3.328189 3.079681 4.761509 17 H 3.840186 3.095404 3.340191 3.603168 4.766752 18 C 5.359236 4.418046 3.105058 3.158506 3.532394 19 C 6.087721 4.952216 3.618459 3.214693 4.130310 20 C 7.410073 6.293626 4.903298 4.455325 5.172238 21 C 8.052611 7.074509 5.636505 5.405211 5.660677 22 C 7.535541 6.727774 5.332997 5.380915 5.249023 23 C 6.237286 5.489610 4.178562 4.403448 4.223819 24 H 6.094848 5.559314 4.392190 4.859438 4.327611 25 H 8.284177 7.584163 6.213511 6.357153 5.985441 26 H 9.109061 8.125961 6.672898 6.392554 6.619501 27 H 8.080333 6.888227 5.547133 4.918008 5.865333 28 H 5.817814 4.565791 3.385984 2.715984 4.163737 29 C 1.503303 2.519254 3.949387 4.613967 4.544039 30 H 2.163013 3.237866 4.594181 5.213973 4.928111 31 H 2.162632 3.250610 4.584403 5.364290 5.165322 32 H 2.160550 2.668384 4.175817 4.630960 5.043494 33 H 1.090653 2.103767 2.803462 3.768530 2.787105 34 H 2.081747 1.092311 2.207558 2.362927 3.489742 6 7 8 9 10 6 H 0.000000 7 H 1.776062 0.000000 8 H 1.765790 1.764406 0.000000 9 Si 3.867212 3.068838 3.096641 0.000000 10 C 4.557851 3.865749 3.124623 1.891915 0.000000 11 H 5.612425 4.760978 4.169876 2.506132 1.096459 12 H 4.678656 4.394603 3.301158 2.490400 1.095793 13 H 4.303590 3.509378 2.653748 2.523437 1.096017 14 C 5.299700 4.778143 4.802343 1.894855 3.094648 15 H 6.223582 5.506532 5.541323 2.502834 3.305753 16 H 5.457454 4.969261 5.290524 2.517003 4.058158 17 H 5.470907 5.273201 4.985856 2.508693 3.308636 18 C 4.522399 3.071710 3.899096 1.896712 3.104677 19 C 4.928159 3.549391 4.777384 2.879401 4.423960 20 C 5.909761 4.386942 5.800125 4.194020 5.548314 21 C 6.476942 4.776795 6.085317 4.728026 5.678183 22 C 6.183336 4.435642 5.433264 4.211477 4.734671 23 C 5.249959 3.607540 4.324509 2.903508 3.350998 24 H 5.392918 3.860175 4.150544 3.033835 2.815911 25 H 6.917999 5.160088 6.024769 5.059013 5.260542 26 H 7.380283 5.676134 7.047993 5.815076 6.721525 27 H 6.477973 5.085501 6.606667 5.033495 6.526359 28 H 4.818616 3.763639 4.962963 2.993257 4.785309 29 C 4.497099 5.621382 4.413833 4.928262 4.928824 30 H 4.653853 6.021900 4.779292 5.805069 5.789980 31 H 5.264051 6.219284 4.846998 5.213157 4.851893 32 H 4.994187 6.077700 5.106673 5.115345 5.397960 33 H 2.911706 3.839444 2.336179 3.831246 3.588121 34 H 3.649815 4.321833 3.955469 3.271622 4.292067 11 12 13 14 15 11 H 0.000000 12 H 1.769443 0.000000 13 H 1.770296 1.768443 0.000000 14 C 3.275927 3.321083 4.062952 0.000000 15 H 3.111949 3.641332 4.306655 1.096324 0.000000 16 H 4.294269 4.325617 4.939851 1.096752 1.767105 17 H 3.562016 3.163371 4.334688 1.096012 1.772194 18 C 3.354533 4.051339 3.317813 3.084150 3.291679 19 C 4.685693 5.283510 4.680958 3.567802 3.829599 20 C 5.692218 6.494653 5.666702 4.867112 4.966264 21 C 5.682138 6.724035 5.616458 5.626449 5.569213 22 C 4.654996 5.821417 4.552214 5.343953 5.222704 23 C 3.355761 4.432118 3.249310 4.192160 4.155448 24 H 2.704829 3.902032 2.539547 4.425142 4.329738 25 H 5.069359 6.352471 4.940085 6.237382 6.030313 26 H 6.679848 7.780029 6.609791 6.664617 6.559057 27 H 6.695950 7.425730 6.686654 5.498209 5.631346 28 H 5.148249 5.483496 5.179010 3.300521 3.752436 29 C 5.794280 4.095223 5.311320 5.164672 6.040386 30 H 6.708947 4.979529 6.027168 6.183273 7.091770 31 H 5.595441 3.869577 5.262866 5.377734 6.110775 32 H 6.194464 4.613814 5.937649 4.985484 5.883421 33 H 4.622148 3.008787 3.587446 4.858653 5.694501 34 H 5.125340 3.961890 4.887503 3.226911 4.294975 16 17 18 19 20 16 H 0.000000 17 H 1.770561 0.000000 18 C 3.301026 4.045890 0.000000 19 C 3.329360 4.591938 1.408772 0.000000 20 C 4.580849 5.924425 2.448010 1.395014 0.000000 21 C 5.559873 6.686742 2.831478 2.417065 1.396593 22 C 5.552028 6.339137 2.446649 2.782248 2.412774 23 C 4.569781 5.112998 1.406591 2.403104 2.784388 24 H 5.024728 5.204603 2.163536 3.396793 3.871671 25 H 6.535527 7.196956 3.426259 3.869557 3.400152 26 H 6.546370 7.736431 3.918548 3.403397 2.158344 27 H 5.017458 6.537311 3.428241 2.154970 1.087312 28 H 2.770237 4.244839 2.167632 1.089027 2.140417 29 C 5.608394 4.418310 6.717748 7.410463 8.766437 30 H 6.570393 5.481388 7.512962 8.168835 9.489794 31 H 5.980486 4.546773 7.065536 7.900246 9.262817 32 H 5.277809 4.149518 6.905867 7.448974 8.824676 33 H 5.437497 4.511703 5.381311 6.254967 7.503345 34 H 3.273459 2.797107 4.837779 5.163936 6.522135 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418536 1.396914 0.000000 24 H 3.394497 2.142726 1.087479 0.000000 25 H 2.156117 1.087327 2.155687 2.460225 0.000000 26 H 1.087070 2.157518 3.405141 4.290541 2.487188 27 H 2.157431 3.399885 3.871684 4.958983 4.301215 28 H 3.393873 3.871047 3.398414 4.310847 4.958373 29 C 9.463186 8.952086 7.626389 7.444852 9.701341 30 H 10.183114 9.686058 8.393099 8.208136 10.417379 31 H 9.862606 9.229341 7.859233 7.546230 9.908706 32 H 9.646307 9.254490 7.949740 7.877630 10.077349 33 H 7.981037 7.334088 6.049656 5.776461 7.978259 34 H 7.453082 7.247703 6.049671 6.227444 8.172510 26 27 28 29 30 26 H 0.000000 27 H 2.487837 0.000000 28 H 4.289133 2.457748 0.000000 29 C 10.529436 9.394730 7.043213 0.000000 30 H 11.229405 10.090678 7.792125 1.098924 0.000000 31 H 10.941233 9.964728 7.622948 1.098950 1.760282 32 H 10.711088 9.365343 6.944691 1.095794 1.773950 33 H 9.016444 8.254460 6.156856 2.207953 2.577569 34 H 8.494144 6.998985 4.579234 2.710387 3.477830 31 32 33 34 31 H 0.000000 32 H 1.773827 0.000000 33 H 2.580754 3.109132 0.000000 34 H 3.484126 2.396079 3.056993 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3018152 0.2980663 0.2941091 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.3438745575 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003672 0.009002 0.000867 Rot= 1.000000 -0.000713 -0.000306 -0.000422 Ang= -0.10 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942472784 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001194854 -0.002037661 -0.001144883 2 6 -0.001785430 0.002604178 0.001631530 3 6 0.000204446 0.002153188 0.000216303 4 1 0.000343585 -0.002503301 -0.000622933 5 6 -0.000027803 -0.000092009 -0.000001982 6 1 0.000033213 -0.000038059 0.000001978 7 1 0.000014259 -0.000002668 -0.000039349 8 1 -0.000025243 0.000003405 -0.000029407 9 14 -0.000008434 -0.000058380 -0.000030802 10 6 -0.000002096 0.000046561 0.000031624 11 1 -0.000007543 -0.000025965 0.000005154 12 1 0.000027369 -0.000022482 -0.000024711 13 1 0.000000094 -0.000005454 -0.000011436 14 6 0.000017320 0.000030960 -0.000015680 15 1 -0.000003586 -0.000010284 0.000016776 16 1 -0.000017760 -0.000003138 0.000012057 17 1 0.000002736 -0.000003439 0.000006412 18 6 0.000009705 0.000020012 -0.000000521 19 6 -0.000013171 0.000008626 -0.000001859 20 6 0.000004362 0.000005251 -0.000004068 21 6 -0.000005485 0.000006585 0.000009116 22 6 0.000002551 -0.000005541 -0.000005833 23 6 0.000009600 -0.000002220 0.000013033 24 1 0.000002422 -0.000012932 -0.000005623 25 1 0.000010134 -0.000010170 0.000002238 26 1 -0.000000855 -0.000006234 0.000006299 27 1 -0.000002328 -0.000000134 -0.000000550 28 1 0.000000508 -0.000005190 -0.000007967 29 6 -0.000044781 -0.000005253 -0.000028238 30 1 0.000006900 -0.000003088 0.000006152 31 1 -0.000006186 -0.000001397 0.000002827 32 1 0.000011302 0.000003448 0.000020939 33 1 -0.000036076 0.000034215 0.000050579 34 1 0.000091418 -0.000061426 -0.000057175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604178 RMS 0.000551940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018096 RMS 0.000245008 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 32 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-04 DEPred=-1.58D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.1467D+00 4.0347D-01 Trust test= 1.04D+00 RLast= 1.34D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00116 0.00172 0.00254 0.00267 Eigenvalues --- 0.00297 0.01174 0.01253 0.01954 0.02016 Eigenvalues --- 0.02089 0.02135 0.02145 0.02396 0.02474 Eigenvalues --- 0.02607 0.02642 0.02736 0.02764 0.03045 Eigenvalues --- 0.03207 0.03401 0.03601 0.03983 0.04322 Eigenvalues --- 0.05093 0.05235 0.05343 0.05422 0.05482 Eigenvalues --- 0.07119 0.07136 0.08316 0.08792 0.11969 Eigenvalues --- 0.12024 0.12519 0.12878 0.13161 0.14050 Eigenvalues --- 0.14143 0.14309 0.14538 0.14852 0.15336 Eigenvalues --- 0.15836 0.15893 0.15975 0.16006 0.16021 Eigenvalues --- 0.16070 0.16245 0.16370 0.16601 0.17011 Eigenvalues --- 0.17648 0.18249 0.18824 0.19556 0.19774 Eigenvalues --- 0.19830 0.20395 0.21970 0.22024 0.23479 Eigenvalues --- 0.28306 0.32215 0.32731 0.33602 0.33689 Eigenvalues --- 0.33813 0.33915 0.33970 0.33988 0.34048 Eigenvalues --- 0.34086 0.34126 0.34186 0.34429 0.34546 Eigenvalues --- 0.34630 0.34940 0.35123 0.35128 0.35148 Eigenvalues --- 0.35154 0.35364 0.36297 0.41014 0.41377 Eigenvalues --- 0.43056 0.45601 0.45876 0.46419 0.59768 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.82612094D-06 EMin= 9.24161650D-04 Quartic linear search produced a step of 0.07511. Iteration 1 RMS(Cart)= 0.00592868 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53196 0.00000 0.00001 -0.00001 0.00000 2.53196 R2 2.84083 0.00002 -0.00001 0.00009 0.00007 2.84090 R3 2.06104 0.00002 0.00003 -0.00001 0.00002 2.06106 R4 2.85042 0.00005 0.00009 0.00051 0.00059 2.85101 R5 2.06417 0.00002 0.00000 0.00001 0.00001 2.06418 R6 2.08068 0.00001 -0.00007 -0.00004 -0.00011 2.08057 R7 2.90809 0.00009 0.00003 0.00069 0.00072 2.90881 R8 3.64473 -0.00004 0.00003 -0.00045 -0.00041 3.64432 R9 2.07306 0.00003 -0.00002 0.00005 0.00003 2.07308 R10 2.06988 -0.00002 0.00002 -0.00005 -0.00003 2.06985 R11 2.07117 0.00001 -0.00001 0.00000 -0.00001 2.07116 R12 3.57520 -0.00002 0.00001 -0.00008 -0.00007 3.57513 R13 3.58076 0.00001 -0.00004 -0.00003 -0.00007 3.58069 R14 3.58427 0.00001 0.00002 0.00005 0.00007 3.58434 R15 2.07201 -0.00001 0.00001 -0.00008 -0.00007 2.07193 R16 2.07075 0.00000 -0.00001 -0.00001 -0.00002 2.07073 R17 2.07117 0.00000 0.00000 -0.00002 -0.00002 2.07116 R18 2.07175 0.00000 0.00000 0.00002 0.00001 2.07177 R19 2.07256 -0.00002 0.00000 -0.00008 -0.00007 2.07249 R20 2.07116 -0.00001 0.00000 0.00000 0.00000 2.07116 R21 2.66219 -0.00001 0.00000 -0.00004 -0.00004 2.66216 R22 2.65807 0.00001 0.00000 0.00008 0.00008 2.65815 R23 2.63619 0.00001 0.00000 0.00004 0.00004 2.63623 R24 2.05796 0.00001 0.00000 0.00001 0.00001 2.05797 R25 2.63918 0.00001 0.00000 0.00000 0.00000 2.63918 R26 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R27 2.63635 -0.00001 0.00000 -0.00001 -0.00001 2.63634 R28 2.05426 0.00000 0.00000 0.00001 0.00001 2.05427 R29 2.63978 0.00000 0.00000 -0.00004 -0.00004 2.63975 R30 2.05475 0.00000 0.00000 0.00001 0.00001 2.05476 R31 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R32 2.07667 0.00000 -0.00001 0.00002 0.00001 2.07667 R33 2.07672 0.00000 -0.00001 0.00001 0.00000 2.07672 R34 2.07075 -0.00001 0.00000 -0.00002 -0.00002 2.07073 A1 2.17589 0.00002 -0.00001 0.00000 -0.00001 2.17587 A2 2.08642 -0.00001 0.00001 0.00004 0.00005 2.08647 A3 2.02056 -0.00001 0.00000 0.00000 0.00000 2.02055 A4 2.22136 -0.00017 0.00007 -0.00071 -0.00065 2.22072 A5 2.04835 0.00019 0.00007 0.00067 0.00073 2.04908 A6 2.01127 0.00004 0.00001 0.00022 0.00022 2.01149 A7 1.87656 0.00004 0.00016 -0.00051 -0.00039 1.87616 A8 2.00203 -0.00031 -0.00061 -0.00048 -0.00110 2.00094 A9 1.91432 0.00030 0.00083 -0.00015 0.00067 1.91499 A10 1.89646 -0.00067 -0.00197 0.00070 -0.00128 1.89518 A11 1.80720 0.00073 0.00193 0.00061 0.00253 1.80974 A12 1.95519 -0.00001 -0.00007 -0.00005 -0.00012 1.95508 A13 1.93634 0.00004 0.00000 0.00002 0.00002 1.93635 A14 1.93712 -0.00001 0.00005 -0.00019 -0.00014 1.93698 A15 1.95463 -0.00003 -0.00004 -0.00004 -0.00008 1.95455 A16 1.88871 -0.00003 0.00002 -0.00026 -0.00024 1.88847 A17 1.87197 -0.00001 0.00000 0.00010 0.00009 1.87206 A18 1.87192 0.00003 -0.00003 0.00039 0.00037 1.87229 A19 1.92764 -0.00005 0.00023 -0.00140 -0.00117 1.92647 A20 1.90764 0.00003 -0.00009 0.00052 0.00042 1.90806 A21 1.89403 0.00002 -0.00011 0.00090 0.00078 1.89481 A22 1.91316 0.00001 0.00001 -0.00011 -0.00010 1.91307 A23 1.92098 0.00001 -0.00008 0.00030 0.00022 1.92120 A24 1.90003 -0.00003 0.00005 -0.00018 -0.00013 1.89990 A25 1.94050 0.00004 -0.00013 0.00074 0.00061 1.94111 A26 1.92086 -0.00006 0.00010 -0.00093 -0.00083 1.92003 A27 1.96352 0.00000 0.00003 -0.00003 0.00000 1.96352 A28 1.87857 0.00002 -0.00006 0.00040 0.00034 1.87890 A29 1.87960 -0.00001 -0.00001 0.00004 0.00004 1.87964 A30 1.87757 0.00001 0.00006 -0.00021 -0.00015 1.87742 A31 1.93290 -0.00002 0.00008 -0.00032 -0.00023 1.93266 A32 1.95087 0.00000 -0.00002 0.00026 0.00024 1.95111 A33 1.94075 0.00000 -0.00011 0.00003 -0.00008 1.94067 A34 1.87393 0.00001 0.00000 0.00011 0.00011 1.87405 A35 1.88272 0.00001 0.00004 -0.00003 0.00002 1.88274 A36 1.87966 0.00000 0.00000 -0.00006 -0.00005 1.87960 A37 2.10236 0.00001 -0.00002 0.00014 0.00012 2.10247 A38 2.13524 -0.00001 0.00003 -0.00012 -0.00009 2.13514 A39 2.04559 0.00000 -0.00001 -0.00002 -0.00003 2.04557 A40 2.12307 -0.00001 0.00001 -0.00002 -0.00001 2.12306 A41 2.09207 0.00000 0.00000 0.00000 -0.00001 2.09207 A42 2.06804 0.00000 -0.00001 0.00002 0.00001 2.06805 A43 2.09362 0.00000 0.00000 0.00002 0.00002 2.09364 A44 2.09393 0.00000 0.00000 -0.00003 -0.00003 2.09390 A45 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A46 2.08740 0.00000 0.00000 0.00000 0.00000 2.08739 A47 2.09746 0.00001 0.00000 0.00008 0.00007 2.09753 A48 2.09832 -0.00001 0.00001 -0.00007 -0.00007 2.09826 A49 2.09523 0.00000 0.00000 -0.00001 -0.00001 2.09522 A50 2.09567 -0.00001 0.00000 -0.00005 -0.00004 2.09563 A51 2.09228 0.00001 0.00000 0.00006 0.00005 2.09233 A52 2.12145 0.00001 0.00000 0.00003 0.00003 2.12148 A53 2.09068 -0.00001 0.00000 0.00000 0.00001 2.09068 A54 2.07106 0.00000 -0.00001 -0.00003 -0.00004 2.07102 A55 1.94609 -0.00001 0.00005 -0.00023 -0.00018 1.94591 A56 1.94552 0.00001 -0.00003 0.00022 0.00019 1.94572 A57 1.94598 -0.00003 -0.00001 -0.00025 -0.00025 1.94573 A58 1.85760 0.00001 0.00000 0.00004 0.00004 1.85764 A59 1.88245 0.00002 0.00000 0.00010 0.00010 1.88255 A60 1.88223 0.00001 -0.00001 0.00014 0.00013 1.88236 D1 3.09990 0.00056 0.00117 0.00191 0.00308 3.10298 D2 0.03339 -0.00052 -0.00107 -0.00125 -0.00232 0.03107 D3 -0.07000 0.00058 0.00083 0.00370 0.00453 -0.06547 D4 -3.13651 -0.00050 -0.00141 0.00054 -0.00087 -3.13738 D5 2.08302 0.00000 -0.00014 -0.00031 -0.00045 2.08257 D6 -2.12680 0.00001 -0.00012 -0.00027 -0.00039 -2.12720 D7 -0.02223 0.00001 -0.00016 -0.00011 -0.00027 -0.02250 D8 -1.03122 -0.00002 0.00019 -0.00204 -0.00185 -1.03307 D9 1.04214 -0.00001 0.00020 -0.00200 -0.00180 1.04034 D10 -3.13647 -0.00001 0.00016 -0.00184 -0.00168 -3.13815 D11 2.70526 -0.00202 0.00000 0.00000 0.00000 2.70526 D12 0.59398 -0.00100 0.00283 -0.00021 0.00262 0.59659 D13 -1.62407 -0.00099 0.00271 0.00037 0.00308 -1.62099 D14 -0.51005 -0.00095 0.00220 0.00312 0.00532 -0.50473 D15 -2.62133 0.00007 0.00503 0.00291 0.00794 -2.61339 D16 1.44380 0.00007 0.00491 0.00349 0.00840 1.45221 D17 0.95200 -0.00025 -0.00028 0.00133 0.00106 0.95306 D18 3.05255 -0.00027 -0.00022 0.00089 0.00067 3.05322 D19 -1.13908 -0.00025 -0.00024 0.00122 0.00098 -1.13809 D20 -1.14831 0.00039 0.00143 0.00179 0.00322 -1.14510 D21 0.95224 0.00037 0.00149 0.00135 0.00283 0.95507 D22 3.04379 0.00039 0.00146 0.00169 0.00314 3.04694 D23 -3.13419 -0.00010 0.00030 0.00067 0.00097 -3.13322 D24 -1.03365 -0.00012 0.00035 0.00023 0.00059 -1.03306 D25 1.05791 -0.00010 0.00033 0.00057 0.00090 1.05881 D26 1.20929 -0.00025 0.00003 -0.00252 -0.00250 1.20679 D27 -0.89690 -0.00025 -0.00007 -0.00184 -0.00191 -0.89881 D28 -2.96674 -0.00025 0.00000 -0.00244 -0.00245 -2.96919 D29 -3.07513 0.00030 0.00148 -0.00287 -0.00139 -3.07652 D30 1.10187 0.00030 0.00138 -0.00219 -0.00080 1.10107 D31 -0.96797 0.00030 0.00145 -0.00279 -0.00134 -0.96931 D32 -1.03482 -0.00007 0.00023 -0.00172 -0.00149 -1.03631 D33 -3.14101 -0.00007 0.00014 -0.00104 -0.00090 3.14128 D34 1.07234 -0.00007 0.00020 -0.00164 -0.00144 1.07090 D35 -3.07705 0.00000 -0.00046 -0.00051 -0.00097 -3.07802 D36 -0.99721 0.00001 -0.00055 -0.00014 -0.00070 -0.99791 D37 1.09627 -0.00002 -0.00038 -0.00107 -0.00146 1.09481 D38 -0.97417 0.00001 -0.00043 -0.00082 -0.00125 -0.97542 D39 1.10567 0.00003 -0.00052 -0.00046 -0.00098 1.10469 D40 -3.08403 0.00000 -0.00035 -0.00139 -0.00174 -3.08577 D41 1.11514 -0.00001 -0.00042 -0.00092 -0.00134 1.11379 D42 -3.08821 0.00001 -0.00051 -0.00056 -0.00107 -3.08927 D43 -0.99473 -0.00002 -0.00034 -0.00149 -0.00183 -0.99655 D44 -3.11746 -0.00003 -0.00045 -0.00285 -0.00331 -3.12077 D45 -1.02874 -0.00003 -0.00040 -0.00276 -0.00316 -1.03190 D46 1.07262 -0.00002 -0.00049 -0.00263 -0.00312 1.06950 D47 1.05073 0.00001 -0.00068 -0.00139 -0.00206 1.04867 D48 3.13945 0.00001 -0.00063 -0.00129 -0.00192 3.13753 D49 -1.04238 0.00002 -0.00072 -0.00116 -0.00188 -1.04426 D50 -1.05136 0.00001 -0.00061 -0.00158 -0.00219 -1.05355 D51 1.03736 0.00001 -0.00057 -0.00148 -0.00205 1.03531 D52 3.13872 0.00001 -0.00065 -0.00136 -0.00201 3.13671 D53 1.07413 0.00004 -0.00016 0.00723 0.00707 1.08120 D54 -2.06563 0.00004 -0.00016 0.00770 0.00754 -2.05809 D55 -3.09778 -0.00001 -0.00001 0.00626 0.00626 -3.09152 D56 0.04565 0.00000 0.00000 0.00673 0.00673 0.05238 D57 -1.00051 0.00000 -0.00001 0.00620 0.00619 -0.99432 D58 2.14292 0.00000 -0.00001 0.00667 0.00666 2.14957 D59 -3.13943 0.00000 0.00001 0.00029 0.00030 -3.13912 D60 0.00417 0.00000 0.00003 0.00022 0.00025 0.00442 D61 0.00042 0.00000 0.00001 -0.00015 -0.00014 0.00028 D62 -3.13916 -0.00001 0.00002 -0.00023 -0.00020 -3.13936 D63 3.14064 0.00000 -0.00001 -0.00048 -0.00048 3.14016 D64 -0.00340 0.00001 -0.00002 -0.00033 -0.00035 -0.00375 D65 0.00083 0.00000 0.00000 -0.00003 -0.00003 0.00080 D66 3.13997 0.00001 -0.00002 0.00012 0.00010 3.14007 D67 -0.00097 0.00000 0.00000 0.00011 0.00011 -0.00086 D68 -3.14120 0.00000 0.00001 0.00007 0.00008 -3.14112 D69 3.13865 0.00000 -0.00002 0.00019 0.00017 3.13881 D70 -0.00159 0.00000 -0.00001 0.00015 0.00014 -0.00145 D71 0.00025 0.00000 0.00000 0.00010 0.00010 0.00035 D72 -3.14054 0.00000 0.00001 -0.00010 -0.00009 -3.14063 D73 3.14049 0.00000 -0.00001 0.00014 0.00013 3.14062 D74 -0.00030 0.00000 0.00000 -0.00006 -0.00006 -0.00036 D75 0.00097 -0.00001 0.00001 -0.00027 -0.00027 0.00071 D76 -3.14029 -0.00001 0.00002 -0.00022 -0.00020 -3.14049 D77 -3.14142 0.00000 -0.00001 -0.00007 -0.00008 -3.14150 D78 0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00049 D79 -0.00154 0.00000 0.00000 0.00024 0.00023 -0.00130 D80 -3.14071 0.00000 0.00001 0.00009 0.00010 -3.14060 D81 3.13972 0.00001 -0.00001 0.00018 0.00017 3.13989 D82 0.00056 0.00000 0.00000 0.00004 0.00003 0.00059 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.027123 0.001800 NO RMS Displacement 0.005931 0.001200 NO Predicted change in Energy=-2.153865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591035 -0.267116 0.678959 2 6 0 0.599178 0.338116 0.789863 3 6 0 1.585947 0.210841 1.923987 4 1 0 2.584368 0.441858 1.521541 5 6 0 1.631908 -1.180048 2.581779 6 1 0 1.815771 -1.961536 1.834153 7 1 0 2.426608 -1.232185 3.333745 8 1 0 0.690414 -1.427016 3.085597 9 14 0 1.278704 1.610934 3.214112 10 6 0 -0.361192 1.328951 4.114350 11 1 0 -0.580902 2.151186 4.805576 12 1 0 -1.181961 1.275170 3.390340 13 1 0 -0.367898 0.397450 4.691840 14 6 0 1.236977 3.284055 2.325710 15 1 0 1.084347 4.100043 3.041817 16 1 0 2.174602 3.486115 1.793910 17 1 0 0.423143 3.323222 1.592649 18 6 0 2.711766 1.612223 4.456688 19 6 0 4.029393 1.864873 4.027024 20 6 0 5.101970 1.868917 4.919035 21 6 0 4.881943 1.619211 6.275393 22 6 0 3.586831 1.366531 6.728292 23 6 0 2.519068 1.363245 5.827632 24 1 0 1.518799 1.164575 6.205260 25 1 0 3.406633 1.172190 7.782829 26 1 0 5.714971 1.622369 6.973808 27 1 0 6.108092 2.067663 4.557847 28 1 0 4.227806 2.065090 2.975105 29 6 0 -1.552265 -0.061489 -0.458489 30 1 0 -1.746371 -0.999983 -0.996255 31 1 0 -2.526874 0.299587 -0.101483 32 1 0 -1.168461 0.666988 -1.181506 33 1 0 -0.903212 -0.983308 1.439988 34 1 0 0.874805 1.051907 0.010318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339856 0.000000 3 C 2.552996 1.508691 0.000000 4 H 3.360918 2.118276 1.100988 0.000000 5 C 3.065231 2.565602 1.539278 2.159136 0.000000 6 H 3.162000 2.803397 2.186346 2.542591 1.097029 7 H 4.133450 3.503809 2.185510 2.472123 1.095317 8 H 2.963003 2.897311 2.198612 3.086426 1.096009 9 Si 3.667423 2.821135 1.928492 2.436451 2.883432 10 C 3.795018 3.599482 3.136752 4.023173 3.551943 11 H 4.783017 4.561333 4.094354 4.870896 4.575907 12 H 3.174811 3.288314 3.308218 4.286264 3.820959 13 H 4.073654 4.020470 3.393133 4.332280 3.307580 14 C 4.320212 3.382923 3.118942 3.246572 4.488848 15 H 5.240427 4.411210 4.077626 4.235991 5.328304 16 H 4.793600 3.660596 3.330293 3.083763 4.763227 17 H 3.841082 3.096177 3.338984 3.602528 4.766439 18 C 5.358324 4.419500 3.105787 3.162447 3.532443 19 C 6.091246 4.957477 3.623399 3.223433 4.136208 20 C 7.412906 6.298296 4.907335 4.462934 5.176899 21 C 8.051819 7.076321 5.637538 5.409632 5.660510 22 C 7.531121 6.726711 5.331088 5.382398 5.244079 23 C 6.232146 5.487803 4.175787 4.404048 4.217933 24 H 6.086143 5.554751 4.386732 4.857467 4.317368 25 H 8.277555 7.581494 6.210083 6.357141 5.977759 26 H 9.108292 8.127842 6.673975 6.396992 6.619280 27 H 8.085497 6.894719 5.552909 4.927375 5.872708 28 H 5.825178 4.574348 3.394481 2.729216 4.174244 29 C 1.503341 2.519281 3.949523 4.613633 4.542396 30 H 2.162924 3.237643 4.593284 5.212821 4.924177 31 H 2.162803 3.250875 4.585379 5.364629 5.165722 32 H 2.160394 2.668146 4.175993 4.630428 5.041420 33 H 1.090665 2.103806 2.802884 3.768416 2.787333 34 H 2.082208 1.092317 2.207995 2.361897 3.488157 6 7 8 9 10 6 H 0.000000 7 H 1.775909 0.000000 8 H 1.765857 1.764626 0.000000 9 Si 3.867204 3.068439 3.097053 0.000000 10 C 4.556947 3.865306 3.124030 1.891878 0.000000 11 H 5.611406 4.760105 4.168705 2.506544 1.096420 12 H 4.678074 4.394519 3.301586 2.489712 1.095785 13 H 4.301116 3.508475 2.651173 2.523395 1.096008 14 C 5.300269 4.777842 4.803160 1.894818 3.094481 15 H 6.223839 5.506318 5.541253 2.502624 3.304370 16 H 5.459604 4.969602 5.292459 2.517124 4.058084 17 H 5.470503 5.272288 4.986491 2.508597 3.309271 18 C 4.522416 3.071314 3.899067 1.896751 3.104917 19 C 4.934594 3.555464 4.782427 2.879515 4.424035 20 C 5.915062 4.391757 5.804006 4.194124 5.548443 21 C 6.476710 4.776235 6.084670 4.728091 5.678453 22 C 6.177805 4.429716 5.427924 4.211489 4.735081 23 C 5.243727 3.600594 4.318367 2.903505 3.351479 24 H 5.382131 3.848918 4.139428 3.033784 2.816610 25 H 6.909257 5.151293 6.016453 5.059027 5.261067 26 H 7.379986 5.675550 7.047206 5.815145 6.721782 27 H 6.486676 5.093205 6.612982 5.033608 6.526409 28 H 4.830466 3.774249 4.971937 2.993424 4.785257 29 C 4.495559 5.619875 4.410762 4.929440 4.925731 30 H 4.650231 6.018020 4.773028 5.804753 5.784543 31 H 5.264782 6.219654 4.846605 5.214904 4.850053 32 H 4.990889 6.076090 5.103767 5.118701 5.397774 33 H 2.916361 3.838744 2.333356 3.826011 3.576665 34 H 3.645905 4.320918 3.954289 3.277185 4.295057 11 12 13 14 15 11 H 0.000000 12 H 1.769625 0.000000 13 H 1.770281 1.768331 0.000000 14 C 3.276860 3.319687 4.062842 0.000000 15 H 3.111582 3.638342 4.305901 1.096331 0.000000 16 H 4.294760 4.324741 4.939853 1.096713 1.767154 17 H 3.564362 3.162684 4.334844 1.096011 1.772210 18 C 3.354678 4.051150 3.318930 3.084006 3.292355 19 C 4.684329 5.283118 4.683106 3.564566 3.826214 20 C 5.691008 6.494400 5.668887 4.864783 4.964188 21 C 5.682080 6.724049 5.617932 5.626497 5.570662 22 C 4.656449 5.821654 4.552596 5.346161 5.227295 23 C 3.357866 4.432355 3.249208 4.194845 4.160439 24 H 2.709475 3.902578 2.537428 4.429732 4.337406 25 H 5.071775 6.352934 4.939789 6.240796 6.036765 26 H 6.679737 7.780069 6.611285 6.664716 6.560648 27 H 6.694100 7.425361 6.689245 5.494524 5.627337 28 H 5.146038 5.482881 5.181573 3.294335 3.745240 29 C 5.792224 4.091120 5.304644 5.169555 6.043361 30 H 6.704434 4.973640 6.017262 6.187795 7.094312 31 H 5.594145 3.866960 5.258014 5.381904 6.112669 32 H 6.196226 4.612140 5.933780 4.993569 5.890455 33 H 4.610436 2.997048 3.573178 4.855440 5.688295 34 H 5.130497 3.962913 4.887666 3.236463 4.304071 16 17 18 19 20 16 H 0.000000 17 H 1.770494 0.000000 18 C 3.300061 4.045743 0.000000 19 C 3.324977 4.588901 1.408753 0.000000 20 C 4.577250 5.922100 2.448005 1.395034 0.000000 21 C 5.558661 6.686751 2.831502 2.417096 1.396593 22 C 5.552940 6.341324 2.446689 2.782275 2.412768 23 C 4.571230 5.115613 1.406631 2.403103 2.784355 24 H 5.027885 5.209261 2.163576 3.396794 3.871639 25 H 6.537530 7.200451 3.426323 3.869588 3.400134 26 H 6.545159 7.736487 3.918576 3.403457 2.158391 27 H 5.012354 6.533565 3.428219 2.154967 1.087308 28 H 2.762278 4.239050 2.167615 1.089031 2.140446 29 C 5.616790 4.423310 6.718797 7.415228 8.770580 30 H 6.579067 5.486285 7.512203 8.173139 9.493209 31 H 5.987516 4.551379 7.067056 7.904387 9.266480 32 H 5.289295 4.157489 6.909331 7.455294 8.830601 33 H 5.438193 4.508739 5.376367 6.255836 7.503409 34 H 3.285733 2.804754 4.843406 5.171680 6.529312 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418509 1.396895 0.000000 24 H 3.394459 2.142686 1.087479 0.000000 25 H 2.156091 1.087331 2.155706 2.460224 0.000000 26 H 1.087074 2.157478 3.405093 4.290466 2.487086 27 H 2.157433 3.399878 3.871647 4.958946 4.301193 28 H 3.393907 3.871078 3.398424 4.310864 4.958408 29 C 9.464087 8.949825 7.623709 7.439100 9.697008 30 H 10.181925 9.680499 8.387148 8.198077 10.408848 31 H 9.863900 9.228303 7.857946 7.542591 9.906075 32 H 9.649842 9.255650 7.950513 7.876120 10.077004 33 H 7.976356 7.324506 6.039017 5.760847 7.965712 34 H 7.458562 7.251568 6.053237 6.229344 8.175362 26 27 28 29 30 26 H 0.000000 27 H 2.487911 0.000000 28 H 4.289207 2.457754 0.000000 29 C 10.530296 9.400956 7.051321 0.000000 30 H 11.228102 10.097083 7.801100 1.098927 0.000000 31 H 10.942464 9.969859 7.629423 1.098950 1.760308 32 H 10.714641 9.372848 6.953545 1.095782 1.774005 33 H 9.011829 8.257593 6.162520 2.207994 2.578076 34 H 8.499578 7.007072 4.589021 2.711107 3.477644 31 32 33 34 31 H 0.000000 32 H 1.773899 0.000000 33 H 2.580355 3.109030 0.000000 34 H 3.485672 2.396569 3.057352 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3020363 0.2979472 0.2941563 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.3285485975 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000050 0.001270 -0.000067 Rot= 1.000000 -0.000071 -0.000030 -0.000021 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942475223 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098189 -0.001859263 -0.001119237 2 6 -0.001571868 0.002335184 0.001573739 3 6 0.000160402 0.001881248 0.000116709 4 1 0.000331728 -0.002334000 -0.000544363 5 6 -0.000030506 0.000005392 -0.000007248 6 1 0.000004410 -0.000006558 -0.000006445 7 1 0.000002982 -0.000004665 -0.000001386 8 1 0.000007629 -0.000010055 -0.000008169 9 14 0.000026989 -0.000020224 -0.000021045 10 6 0.000005469 0.000020857 0.000016962 11 1 -0.000000752 -0.000007907 -0.000000131 12 1 -0.000000805 -0.000012521 -0.000002360 13 1 -0.000002033 -0.000008371 0.000000084 14 6 -0.000001056 0.000020098 -0.000009663 15 1 0.000001488 -0.000003455 0.000004614 16 1 -0.000001005 0.000001289 0.000004323 17 1 -0.000002462 -0.000004125 0.000006608 18 6 -0.000006302 0.000001209 0.000012972 19 6 -0.000000396 0.000007020 -0.000006679 20 6 -0.000000771 0.000001879 -0.000007930 21 6 -0.000001936 -0.000005208 0.000007293 22 6 0.000006723 0.000004938 -0.000001001 23 6 -0.000002713 -0.000010691 -0.000005724 24 1 -0.000000562 -0.000005135 -0.000007858 25 1 0.000004104 -0.000005466 -0.000000688 26 1 0.000002436 -0.000001369 -0.000001461 27 1 0.000001423 0.000001450 -0.000000003 28 1 0.000001925 -0.000002982 -0.000003295 29 6 -0.000014393 -0.000005086 -0.000008796 30 1 0.000001845 0.000003046 0.000000312 31 1 0.000003476 0.000001147 0.000004763 32 1 -0.000005342 0.000003112 0.000003446 33 1 -0.000012708 0.000015103 0.000017675 34 1 -0.000005608 0.000004108 -0.000006020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335184 RMS 0.000502495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001891162 RMS 0.000228015 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 32 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.44D-06 DEPred=-2.15D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.1467D+00 7.6118D-02 Trust test= 1.13D+00 RLast= 2.54D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00092 0.00116 0.00166 0.00253 0.00266 Eigenvalues --- 0.00294 0.01113 0.01254 0.01979 0.02017 Eigenvalues --- 0.02089 0.02135 0.02145 0.02396 0.02476 Eigenvalues --- 0.02630 0.02643 0.02738 0.02763 0.03055 Eigenvalues --- 0.03159 0.03410 0.03607 0.03967 0.04319 Eigenvalues --- 0.05094 0.05226 0.05342 0.05421 0.05483 Eigenvalues --- 0.07118 0.07138 0.08325 0.08819 0.11964 Eigenvalues --- 0.12006 0.12509 0.12838 0.13159 0.14038 Eigenvalues --- 0.14147 0.14307 0.14539 0.14876 0.15330 Eigenvalues --- 0.15855 0.15894 0.15969 0.16006 0.16021 Eigenvalues --- 0.16075 0.16249 0.16400 0.16602 0.17012 Eigenvalues --- 0.17630 0.18208 0.18824 0.19510 0.19657 Eigenvalues --- 0.19813 0.20092 0.21965 0.22024 0.23482 Eigenvalues --- 0.28279 0.32218 0.32727 0.33601 0.33688 Eigenvalues --- 0.33809 0.33916 0.33969 0.33986 0.34049 Eigenvalues --- 0.34086 0.34125 0.34186 0.34428 0.34546 Eigenvalues --- 0.34630 0.34940 0.35123 0.35128 0.35148 Eigenvalues --- 0.35154 0.35364 0.36263 0.41010 0.41380 Eigenvalues --- 0.43059 0.45601 0.45873 0.46418 0.59797 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.24695535D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13166 -0.13166 Iteration 1 RMS(Cart)= 0.00181214 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53196 -0.00003 0.00000 -0.00005 -0.00005 2.53191 R2 2.84090 0.00001 0.00001 0.00000 0.00001 2.84091 R3 2.06106 0.00001 0.00000 0.00001 0.00001 2.06107 R4 2.85101 0.00002 0.00008 0.00006 0.00014 2.85115 R5 2.06418 0.00000 0.00000 0.00000 0.00001 2.06419 R6 2.08057 0.00001 -0.00001 0.00004 0.00002 2.08059 R7 2.90881 0.00001 0.00009 -0.00002 0.00007 2.90889 R8 3.64432 -0.00003 -0.00005 -0.00013 -0.00019 3.64413 R9 2.07308 0.00001 0.00000 0.00002 0.00002 2.07310 R10 2.06985 0.00000 0.00000 0.00001 0.00001 2.06986 R11 2.07116 -0.00001 0.00000 -0.00003 -0.00003 2.07112 R12 3.57513 0.00000 -0.00001 0.00002 0.00001 3.57515 R13 3.58069 0.00001 -0.00001 0.00005 0.00004 3.58073 R14 3.58434 -0.00001 0.00001 -0.00004 -0.00003 3.58431 R15 2.07193 -0.00001 -0.00001 -0.00001 -0.00002 2.07191 R16 2.07073 0.00000 0.00000 0.00002 0.00002 2.07075 R17 2.07116 0.00000 0.00000 0.00002 0.00002 2.07117 R18 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R19 2.07249 0.00000 -0.00001 0.00001 0.00000 2.07249 R20 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 R21 2.66216 0.00000 0.00000 0.00000 0.00000 2.66216 R22 2.65815 -0.00001 0.00001 -0.00001 0.00000 2.65814 R23 2.63623 0.00000 0.00000 0.00001 0.00001 2.63625 R24 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R25 2.63918 0.00001 0.00000 0.00001 0.00001 2.63919 R26 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63975 0.00000 0.00000 0.00000 -0.00001 2.63974 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R32 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R33 2.07672 0.00000 0.00000 -0.00002 -0.00002 2.07670 R34 2.07073 0.00000 0.00000 0.00000 0.00000 2.07072 A1 2.17587 0.00002 0.00000 0.00010 0.00010 2.17597 A2 2.08647 -0.00001 0.00001 -0.00005 -0.00004 2.08643 A3 2.02055 -0.00001 0.00000 -0.00004 -0.00004 2.02051 A4 2.22072 -0.00003 -0.00009 -0.00016 -0.00024 2.22048 A5 2.04908 0.00007 0.00010 0.00002 0.00011 2.04920 A6 2.01149 0.00002 0.00003 0.00013 0.00016 2.01165 A7 1.87616 0.00003 -0.00005 0.00010 0.00004 1.87621 A8 2.00094 -0.00023 -0.00014 -0.00013 -0.00028 2.00066 A9 1.91499 0.00025 0.00009 0.00017 0.00026 1.91525 A10 1.89518 -0.00062 -0.00017 0.00008 -0.00009 1.89509 A11 1.80974 0.00066 0.00033 -0.00040 -0.00007 1.80967 A12 1.95508 -0.00001 -0.00002 0.00016 0.00014 1.95522 A13 1.93635 0.00000 0.00000 -0.00004 -0.00004 1.93631 A14 1.93698 0.00000 -0.00002 0.00006 0.00004 1.93702 A15 1.95455 0.00001 -0.00001 0.00006 0.00005 1.95460 A16 1.88847 0.00000 -0.00003 -0.00002 -0.00005 1.88842 A17 1.87206 -0.00001 0.00001 -0.00004 -0.00003 1.87203 A18 1.87229 0.00000 0.00005 -0.00001 0.00003 1.87232 A19 1.92647 0.00000 -0.00015 0.00007 -0.00008 1.92639 A20 1.90806 0.00000 0.00006 -0.00005 0.00001 1.90807 A21 1.89481 0.00001 0.00010 -0.00001 0.00010 1.89491 A22 1.91307 0.00000 -0.00001 0.00005 0.00003 1.91310 A23 1.92120 -0.00001 0.00003 -0.00012 -0.00009 1.92111 A24 1.89990 0.00000 -0.00002 0.00005 0.00003 1.89993 A25 1.94111 0.00001 0.00008 0.00005 0.00014 1.94125 A26 1.92003 0.00000 -0.00011 0.00003 -0.00008 1.91995 A27 1.96352 0.00000 0.00000 -0.00001 -0.00001 1.96351 A28 1.87890 0.00000 0.00004 0.00004 0.00009 1.87899 A29 1.87964 0.00000 0.00000 -0.00001 -0.00001 1.87963 A30 1.87742 0.00000 -0.00002 -0.00011 -0.00013 1.87729 A31 1.93266 0.00000 -0.00003 0.00000 -0.00003 1.93264 A32 1.95111 0.00000 0.00003 0.00004 0.00007 1.95118 A33 1.94067 -0.00001 -0.00001 -0.00011 -0.00012 1.94055 A34 1.87405 0.00000 0.00002 0.00000 0.00001 1.87406 A35 1.88274 0.00001 0.00000 0.00004 0.00005 1.88278 A36 1.87960 0.00000 -0.00001 0.00002 0.00002 1.87962 A37 2.10247 0.00001 0.00002 0.00006 0.00007 2.10255 A38 2.13514 -0.00001 -0.00001 -0.00008 -0.00009 2.13505 A39 2.04557 0.00001 0.00000 0.00002 0.00002 2.04558 A40 2.12306 -0.00001 0.00000 -0.00002 -0.00002 2.12304 A41 2.09207 0.00000 0.00000 0.00002 0.00002 2.09209 A42 2.06805 0.00000 0.00000 -0.00001 0.00000 2.06805 A43 2.09364 0.00000 0.00000 0.00000 0.00001 2.09365 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09564 A46 2.08739 0.00000 0.00000 0.00000 0.00000 2.08739 A47 2.09753 0.00000 0.00001 0.00000 0.00001 2.09754 A48 2.09826 0.00000 -0.00001 0.00000 -0.00001 2.09825 A49 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A50 2.09563 0.00000 -0.00001 -0.00001 -0.00001 2.09561 A51 2.09233 0.00000 0.00001 0.00001 0.00002 2.09235 A52 2.12148 0.00000 0.00000 -0.00001 0.00000 2.12148 A53 2.09068 -0.00001 0.00000 -0.00004 -0.00004 2.09064 A54 2.07102 0.00001 0.00000 0.00005 0.00005 2.07106 A55 1.94591 0.00000 -0.00002 0.00000 -0.00002 1.94589 A56 1.94572 -0.00001 0.00003 -0.00005 -0.00003 1.94569 A57 1.94573 0.00000 -0.00003 0.00005 0.00001 1.94574 A58 1.85764 0.00000 0.00000 0.00003 0.00004 1.85767 A59 1.88255 0.00000 0.00001 -0.00001 0.00000 1.88255 A60 1.88236 0.00000 0.00002 -0.00001 0.00001 1.88236 D1 3.10298 0.00049 0.00041 0.00007 0.00047 3.10345 D2 0.03107 -0.00048 -0.00031 0.00012 -0.00018 0.03089 D3 -0.06547 0.00050 0.00060 0.00041 0.00101 -0.06446 D4 -3.13738 -0.00047 -0.00011 0.00047 0.00036 -3.13702 D5 2.08257 0.00000 -0.00006 -0.00026 -0.00032 2.08225 D6 -2.12720 0.00000 -0.00005 -0.00026 -0.00031 -2.12751 D7 -0.02250 0.00000 -0.00004 -0.00028 -0.00032 -0.02282 D8 -1.03307 0.00000 -0.00024 -0.00060 -0.00084 -1.03392 D9 1.04034 0.00000 -0.00024 -0.00059 -0.00083 1.03951 D10 -3.13815 -0.00001 -0.00022 -0.00061 -0.00083 -3.13898 D11 2.70526 -0.00189 0.00000 0.00000 0.00000 2.70526 D12 0.59659 -0.00097 0.00034 -0.00008 0.00026 0.59685 D13 -1.62099 -0.00098 0.00041 -0.00034 0.00007 -1.62092 D14 -0.50473 -0.00093 0.00070 -0.00006 0.00064 -0.50409 D15 -2.61339 -0.00001 0.00104 -0.00014 0.00090 -2.61249 D16 1.45221 -0.00002 0.00111 -0.00040 0.00071 1.45291 D17 0.95306 -0.00023 0.00014 0.00020 0.00034 0.95340 D18 3.05322 -0.00024 0.00009 0.00018 0.00027 3.05349 D19 -1.13809 -0.00023 0.00013 0.00025 0.00038 -1.13772 D20 -1.14510 0.00033 0.00042 0.00011 0.00053 -1.14456 D21 0.95507 0.00033 0.00037 0.00009 0.00046 0.95553 D22 3.04694 0.00033 0.00041 0.00015 0.00056 3.04750 D23 -3.13322 -0.00009 0.00013 0.00046 0.00059 -3.13263 D24 -1.03306 -0.00009 0.00008 0.00044 0.00052 -1.03254 D25 1.05881 -0.00009 0.00012 0.00051 0.00062 1.05944 D26 1.20679 -0.00020 -0.00033 0.00057 0.00024 1.20703 D27 -0.89881 -0.00020 -0.00025 0.00050 0.00025 -0.89856 D28 -2.96919 -0.00020 -0.00032 0.00047 0.00015 -2.96904 D29 -3.07652 0.00028 -0.00018 0.00055 0.00037 -3.07615 D30 1.10107 0.00028 -0.00011 0.00048 0.00037 1.10144 D31 -0.96931 0.00028 -0.00018 0.00045 0.00028 -0.96904 D32 -1.03631 -0.00008 -0.00020 0.00049 0.00029 -1.03602 D33 3.14128 -0.00008 -0.00012 0.00041 0.00029 3.14157 D34 1.07090 -0.00008 -0.00019 0.00038 0.00020 1.07109 D35 -3.07802 0.00000 -0.00013 0.00064 0.00052 -3.07751 D36 -0.99791 0.00001 -0.00009 0.00075 0.00066 -0.99725 D37 1.09481 0.00000 -0.00019 0.00063 0.00044 1.09525 D38 -0.97542 0.00000 -0.00016 0.00066 0.00049 -0.97493 D39 1.10469 0.00001 -0.00013 0.00077 0.00064 1.10533 D40 -3.08577 0.00000 -0.00023 0.00064 0.00041 -3.08535 D41 1.11379 0.00000 -0.00018 0.00068 0.00050 1.11430 D42 -3.08927 0.00000 -0.00014 0.00079 0.00065 -3.08863 D43 -0.99655 0.00000 -0.00024 0.00066 0.00042 -0.99613 D44 -3.12077 0.00000 -0.00044 0.00073 0.00029 -3.12047 D45 -1.03190 0.00000 -0.00042 0.00075 0.00034 -1.03156 D46 1.06950 0.00000 -0.00041 0.00074 0.00033 1.06982 D47 1.04867 0.00000 -0.00027 0.00064 0.00036 1.04903 D48 3.13753 0.00000 -0.00025 0.00066 0.00041 3.13795 D49 -1.04426 0.00000 -0.00025 0.00065 0.00040 -1.04386 D50 -1.05355 0.00000 -0.00029 0.00072 0.00043 -1.05312 D51 1.03531 0.00000 -0.00027 0.00075 0.00048 1.03579 D52 3.13671 0.00000 -0.00026 0.00073 0.00047 3.13717 D53 1.08120 0.00001 0.00093 0.00178 0.00272 1.08392 D54 -2.05809 0.00001 0.00099 0.00187 0.00286 -2.05523 D55 -3.09152 0.00000 0.00082 0.00180 0.00262 -3.08889 D56 0.05238 0.00000 0.00089 0.00188 0.00277 0.05514 D57 -0.99432 0.00000 0.00081 0.00182 0.00263 -0.99169 D58 2.14957 0.00000 0.00088 0.00190 0.00278 2.15235 D59 -3.13912 0.00000 0.00004 0.00004 0.00008 -3.13904 D60 0.00442 0.00000 0.00003 0.00001 0.00004 0.00446 D61 0.00028 0.00000 -0.00002 -0.00004 -0.00006 0.00023 D62 -3.13936 0.00000 -0.00003 -0.00007 -0.00010 -3.13946 D63 3.14016 0.00000 -0.00006 0.00001 -0.00005 3.14010 D64 -0.00375 0.00000 -0.00005 -0.00011 -0.00015 -0.00390 D65 0.00080 0.00000 0.00000 0.00009 0.00008 0.00088 D66 3.14007 0.00000 0.00001 -0.00003 -0.00001 3.14006 D67 -0.00086 0.00000 0.00001 -0.00001 0.00000 -0.00086 D68 -3.14112 0.00000 0.00001 0.00004 0.00005 -3.14108 D69 3.13881 0.00000 0.00002 0.00002 0.00004 3.13885 D70 -0.00145 0.00000 0.00002 0.00007 0.00009 -0.00137 D71 0.00035 0.00000 0.00001 0.00002 0.00003 0.00039 D72 -3.14063 0.00000 -0.00001 0.00006 0.00004 -3.14058 D73 3.14062 0.00000 0.00002 -0.00003 -0.00001 3.14060 D74 -0.00036 0.00000 -0.00001 0.00000 0.00000 -0.00037 D75 0.00071 0.00000 -0.00003 0.00003 -0.00001 0.00070 D76 -3.14049 0.00000 -0.00003 -0.00002 -0.00004 -3.14053 D77 -3.14150 0.00000 -0.00001 -0.00001 -0.00002 -3.14152 D78 0.00049 0.00000 0.00000 -0.00005 -0.00005 0.00044 D79 -0.00130 0.00000 0.00003 -0.00008 -0.00005 -0.00136 D80 -3.14060 0.00000 0.00001 0.00003 0.00004 -3.14056 D81 3.13989 0.00000 0.00002 -0.00004 -0.00002 3.13987 D82 0.00059 0.00000 0.00000 0.00007 0.00008 0.00067 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009180 0.001800 NO RMS Displacement 0.001812 0.001200 NO Predicted change in Energy=-1.021954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591350 -0.266963 0.679282 2 6 0 0.599063 0.337879 0.789860 3 6 0 1.585565 0.210686 1.924320 4 1 0 2.584218 0.441010 1.522021 5 6 0 1.630661 -1.180171 2.582333 6 1 0 1.814748 -1.961787 1.834881 7 1 0 2.424909 -1.232532 3.334768 8 1 0 0.688794 -1.426829 3.085566 9 14 0 1.279027 1.611255 3.213947 10 6 0 -0.360921 1.330100 4.114365 11 1 0 -0.580686 2.152793 4.805011 12 1 0 -1.181610 1.275732 3.390296 13 1 0 -0.367748 0.398977 4.692482 14 6 0 1.237873 3.284125 2.324993 15 1 0 1.085936 4.100410 3.040904 16 1 0 2.175365 3.485557 1.792724 17 1 0 0.423740 3.323376 1.592275 18 6 0 2.712040 1.612412 4.456555 19 6 0 4.029364 1.867582 4.027454 20 6 0 5.101847 1.871471 4.919589 21 6 0 4.882019 1.619069 6.275484 22 6 0 3.587205 1.363820 6.727798 23 6 0 2.519545 1.360677 5.827023 24 1 0 1.519485 1.160020 6.204151 25 1 0 3.407183 1.167332 7.781969 26 1 0 5.714964 1.622137 6.974001 27 1 0 6.107735 2.072241 4.558868 28 1 0 4.227629 2.069891 2.975906 29 6 0 -1.552307 -0.062196 -0.458560 30 1 0 -1.746393 -1.001140 -0.995545 31 1 0 -2.526929 0.299312 -0.102054 32 1 0 -1.168263 0.665604 -1.182128 33 1 0 -0.904193 -0.981866 1.441259 34 1 0 0.875363 1.050648 0.009614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339831 0.000000 3 C 2.552886 1.508762 0.000000 4 H 3.360903 2.118380 1.101000 0.000000 5 C 3.064782 2.565468 1.539316 2.159110 0.000000 6 H 3.161826 2.803287 2.186358 2.542321 1.097039 7 H 4.133007 3.503778 2.185575 2.472281 1.095322 8 H 2.962138 2.896983 2.198669 3.086442 1.095992 9 Si 3.667499 2.821354 1.928393 2.436311 2.883512 10 C 3.795195 3.599779 3.136589 4.023005 3.551758 11 H 4.782988 4.561486 4.094240 4.870815 4.575915 12 H 3.174572 3.288257 3.307667 4.285868 3.820096 13 H 4.074218 4.021060 3.393171 4.332170 3.307580 14 C 4.320260 3.383058 3.118887 3.246646 4.488924 15 H 5.240658 4.411449 4.077541 4.235925 5.328371 16 H 4.793316 3.660375 3.330160 3.083782 4.763318 17 H 3.841158 3.096417 3.339001 3.602864 4.766424 18 C 5.358379 4.419701 3.105800 3.162279 3.532790 19 C 6.092417 4.958727 3.625001 3.225019 4.138954 20 C 7.413879 6.299335 4.908572 4.464095 5.179229 21 C 8.051855 7.076527 5.637622 5.409540 5.660957 22 C 7.530228 6.726118 5.330074 5.381234 5.242598 23 C 6.231061 5.487019 4.174432 4.402614 4.215926 24 H 6.084084 5.553165 4.384353 4.855200 4.313516 25 H 8.276088 7.580443 6.208503 6.355451 5.975200 26 H 9.108336 8.128060 6.674084 6.396930 6.619758 27 H 8.087077 6.896296 5.554841 4.929354 5.876143 28 H 5.827344 4.576588 3.397496 2.732734 4.178761 29 C 1.503347 2.519327 3.949535 4.613757 4.541826 30 H 2.162912 3.237562 4.593047 5.212689 4.923186 31 H 2.162781 3.250973 4.585483 5.364841 5.165304 32 H 2.160407 2.668255 4.176187 4.630764 5.041034 33 H 1.090672 2.103765 2.802574 3.768303 2.786909 34 H 2.082259 1.092321 2.208172 2.362037 3.487966 6 7 8 9 10 6 H 0.000000 7 H 1.775886 0.000000 8 H 1.765832 1.764638 0.000000 9 Si 3.867227 3.068349 3.097550 0.000000 10 C 4.556984 3.864673 3.124258 1.891885 0.000000 11 H 5.611554 4.759793 4.169144 2.506647 1.096408 12 H 4.677499 4.393341 3.300774 2.489661 1.095793 13 H 4.301440 3.507726 2.651798 2.523402 1.096018 14 C 5.300243 4.777958 4.803441 1.894841 3.094544 15 H 6.223816 5.506312 5.541668 2.502622 3.304591 16 H 5.459430 4.969964 5.292719 2.517201 4.058171 17 H 5.470530 5.272310 4.986443 2.508524 3.309045 18 C 4.522522 3.071572 3.900015 1.896734 3.104815 19 C 4.937202 3.558763 4.785363 2.879557 4.423917 20 C 5.917289 4.394598 5.806674 4.194148 5.548269 21 C 6.476854 4.776696 6.085738 4.728067 5.678235 22 C 6.175913 4.427712 5.427188 4.211420 4.734857 23 C 5.241440 3.597919 4.317108 2.903418 3.351300 24 H 5.378046 3.844145 4.136110 3.033604 2.816391 25 H 6.906163 5.147990 6.014608 5.058946 5.260838 26 H 7.380159 5.676056 7.048298 5.815123 6.721545 27 H 6.490241 5.097367 6.616572 5.033660 6.526244 28 H 4.835117 3.779494 4.976186 2.993536 4.785203 29 C 4.495039 5.619366 4.409715 4.929929 4.926412 30 H 4.649288 6.017052 4.771459 5.804964 5.784929 31 H 5.264451 6.219244 4.845757 5.215589 4.851011 32 H 4.990379 6.075867 5.102955 5.119469 5.398722 33 H 2.916817 3.838115 2.332240 3.825330 3.575727 34 H 3.645382 4.320955 3.954008 3.277953 4.295983 11 12 13 14 15 11 H 0.000000 12 H 1.769679 0.000000 13 H 1.770275 1.768264 0.000000 14 C 3.276820 3.320001 4.062893 0.000000 15 H 3.111737 3.639044 4.305985 1.096327 0.000000 16 H 4.294874 4.324910 4.939939 1.096712 1.767159 17 H 3.563819 3.162732 4.334726 1.096006 1.772233 18 C 3.354918 4.051021 3.318611 3.084047 3.292175 19 C 4.683855 5.283039 4.683338 3.563340 3.823947 20 C 5.690645 6.494264 5.668887 4.863929 4.962375 21 C 5.682279 6.723822 5.617346 5.626597 5.570441 22 C 4.657350 5.821364 4.551383 5.347113 5.228619 23 C 3.359075 4.432088 3.247847 4.196015 4.162190 24 H 2.711809 3.902189 2.534951 4.431590 4.340506 25 H 5.073117 6.352603 4.938158 6.242219 6.038943 26 H 6.679919 7.779824 6.610660 6.664819 6.560410 27 H 6.693433 7.425263 6.689510 5.493124 5.624602 28 H 5.145132 5.482907 5.182285 3.291913 3.741319 29 C 5.792702 4.091596 5.305573 5.170216 6.044325 30 H 6.704671 4.973804 6.017861 6.188321 7.095127 31 H 5.594867 3.867788 5.259237 5.382694 6.113863 32 H 6.197000 4.612970 5.934893 4.994601 5.891800 33 H 4.609291 2.995405 3.572807 4.854700 5.687618 34 H 5.131337 3.963686 4.888686 3.237408 4.305125 16 17 18 19 20 16 H 0.000000 17 H 1.770500 0.000000 18 C 3.300408 4.045715 0.000000 19 C 3.324030 4.588023 1.408752 0.000000 20 C 4.576774 5.921463 2.447997 1.395041 0.000000 21 C 5.559217 6.686805 2.831494 2.417109 1.396597 22 C 5.554279 6.342000 2.446683 2.782290 2.412772 23 C 4.572652 5.116412 1.406629 2.403113 2.784354 24 H 5.029810 5.210582 2.163547 3.396785 3.871638 25 H 6.539312 7.201511 3.426324 3.869604 3.400134 26 H 6.545741 7.736551 3.918569 3.403473 2.158399 27 H 5.011243 6.532519 3.428215 2.154974 1.087308 28 H 2.759678 4.237361 2.167630 1.089032 2.140451 29 C 5.616972 4.424114 6.719176 7.416429 8.771620 30 H 6.579140 5.487051 7.512235 8.174317 9.494161 31 H 5.987814 4.552160 7.067669 7.905523 9.267513 32 H 5.289776 4.158790 6.909988 7.456529 8.831724 33 H 5.437378 4.507917 5.375819 6.256816 7.504187 34 H 3.286072 2.806076 4.843990 5.172827 6.530296 21 22 23 24 25 21 C 0.000000 22 C 1.395092 0.000000 23 C 2.418505 1.396891 0.000000 24 H 3.394474 2.142711 1.087478 0.000000 25 H 2.156085 1.087332 2.155713 2.460278 0.000000 26 H 1.087075 2.157475 3.405087 4.290485 2.487068 27 H 2.157432 3.399881 3.871647 4.958946 4.301188 28 H 3.393918 3.871094 3.398441 4.310855 4.958425 29 C 9.464384 8.949406 7.623195 7.437838 9.696113 30 H 10.181808 9.679378 8.385931 8.195865 10.407035 31 H 9.864444 9.228364 7.857948 7.542049 9.905805 32 H 9.650440 9.255751 7.950550 7.875630 10.076779 33 H 7.975891 7.322732 6.036921 5.757345 7.963141 34 H 7.459056 7.251632 6.053238 6.228896 8.175159 26 27 28 29 30 26 H 0.000000 27 H 2.487917 0.000000 28 H 4.289220 2.457757 0.000000 29 C 10.530582 9.402481 7.053298 0.000000 30 H 11.227960 10.098738 7.803371 1.098926 0.000000 31 H 10.942998 9.971203 7.631045 1.098942 1.760324 32 H 10.715232 9.374317 6.955352 1.095780 1.774002 33 H 9.011398 8.259188 6.164735 2.207976 2.578311 34 H 8.500059 7.008358 4.590799 2.711308 3.477613 31 32 33 34 31 H 0.000000 32 H 1.773895 0.000000 33 H 2.580021 3.109027 0.000000 34 H 3.486053 2.396856 3.057375 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3020075 0.2979015 0.2941738 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.3202793977 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000013 0.000236 -0.000013 Rot= 1.000000 -0.000021 -0.000013 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942475339 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001047135 -0.001835259 -0.001104250 2 6 -0.001522153 0.002315375 0.001580657 3 6 0.000159170 0.001855889 0.000080403 4 1 0.000320293 -0.002331838 -0.000544958 5 6 -0.000005847 0.000010060 -0.000009695 6 1 0.000000939 0.000000407 -0.000003239 7 1 0.000001402 -0.000001756 0.000001230 8 1 0.000002267 -0.000005400 0.000000192 9 14 0.000012683 -0.000005662 -0.000005620 10 6 -0.000003735 0.000002083 0.000006431 11 1 0.000000976 -0.000002516 -0.000000255 12 1 -0.000002115 -0.000003189 0.000001629 13 1 0.000001956 -0.000004229 -0.000001914 14 6 0.000001294 0.000004951 0.000001727 15 1 -0.000001762 -0.000001231 0.000003103 16 1 -0.000002897 0.000001019 0.000001580 17 1 -0.000001766 0.000000415 0.000002837 18 6 -0.000001746 -0.000000846 0.000004344 19 6 0.000005272 0.000002331 -0.000001222 20 6 -0.000002737 0.000002049 -0.000008539 21 6 -0.000004248 -0.000002940 0.000005233 22 6 0.000008871 -0.000001890 0.000000774 23 6 -0.000003651 -0.000000544 -0.000004543 24 1 0.000003018 -0.000003827 -0.000001623 25 1 0.000002569 -0.000004189 -0.000000891 26 1 0.000002613 -0.000001405 -0.000002591 27 1 0.000001125 0.000000168 -0.000000217 28 1 0.000000340 0.000000012 -0.000001203 29 6 -0.000004808 0.000000943 -0.000004313 30 1 -0.000000809 0.000002579 0.000000422 31 1 -0.000000770 0.000001255 0.000003208 32 1 -0.000003194 0.000002348 0.000001301 33 1 -0.000002701 0.000001376 -0.000000602 34 1 -0.000006985 0.000003459 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331838 RMS 0.000496801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879726 RMS 0.000226474 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 32 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-07 DEPred=-1.02D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.60D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00088 0.00114 0.00157 0.00254 0.00267 Eigenvalues --- 0.00291 0.01147 0.01260 0.01957 0.02009 Eigenvalues --- 0.02089 0.02135 0.02144 0.02393 0.02476 Eigenvalues --- 0.02637 0.02643 0.02738 0.02760 0.03026 Eigenvalues --- 0.03175 0.03393 0.03595 0.03955 0.04343 Eigenvalues --- 0.05094 0.05206 0.05339 0.05420 0.05484 Eigenvalues --- 0.07115 0.07136 0.08346 0.08834 0.11905 Eigenvalues --- 0.11975 0.12581 0.12813 0.13161 0.14046 Eigenvalues --- 0.14151 0.14289 0.14554 0.14857 0.15360 Eigenvalues --- 0.15865 0.15895 0.15964 0.16004 0.16021 Eigenvalues --- 0.16078 0.16247 0.16350 0.16599 0.16977 Eigenvalues --- 0.17120 0.18178 0.18825 0.19425 0.19772 Eigenvalues --- 0.19827 0.20105 0.21955 0.22024 0.23459 Eigenvalues --- 0.28355 0.32196 0.32717 0.33588 0.33688 Eigenvalues --- 0.33799 0.33916 0.33970 0.33989 0.34050 Eigenvalues --- 0.34086 0.34125 0.34186 0.34423 0.34550 Eigenvalues --- 0.34639 0.34939 0.35124 0.35128 0.35148 Eigenvalues --- 0.35154 0.35360 0.36289 0.40969 0.41379 Eigenvalues --- 0.43030 0.45600 0.45865 0.46419 0.59693 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87325388D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20251 -0.22135 0.01883 Iteration 1 RMS(Cart)= 0.00059008 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53191 -0.00001 -0.00001 0.00000 -0.00001 2.53190 R2 2.84091 0.00000 0.00000 0.00001 0.00002 2.84093 R3 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R4 2.85115 0.00000 0.00002 0.00000 0.00001 2.85116 R5 2.06419 0.00000 0.00000 0.00000 0.00000 2.06418 R6 2.08059 0.00000 0.00001 0.00000 0.00000 2.08059 R7 2.90889 0.00000 0.00000 -0.00003 -0.00002 2.90886 R8 3.64413 -0.00001 -0.00003 -0.00001 -0.00004 3.64409 R9 2.07310 0.00000 0.00000 0.00000 0.00000 2.07311 R10 2.06986 0.00000 0.00000 0.00001 0.00001 2.06987 R11 2.07112 0.00000 -0.00001 0.00001 0.00000 2.07112 R12 3.57515 0.00000 0.00000 0.00003 0.00003 3.57518 R13 3.58073 0.00000 0.00001 0.00000 0.00001 3.58074 R14 3.58431 0.00000 -0.00001 0.00000 0.00000 3.58430 R15 2.07191 0.00000 0.00000 -0.00001 -0.00001 2.07190 R16 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R17 2.07117 0.00000 0.00000 0.00000 0.00000 2.07118 R18 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R19 2.07249 0.00000 0.00000 0.00000 0.00000 2.07248 R20 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 R21 2.66216 0.00000 0.00000 0.00001 0.00001 2.66216 R22 2.65814 0.00000 0.00000 0.00000 0.00000 2.65814 R23 2.63625 0.00000 0.00000 -0.00001 -0.00001 2.63624 R24 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R25 2.63919 0.00000 0.00000 0.00001 0.00001 2.63920 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63634 0.00000 0.00000 -0.00001 -0.00001 2.63633 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63974 0.00000 0.00000 0.00001 0.00001 2.63975 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05504 0.00000 0.00000 -0.00001 -0.00001 2.05503 R32 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R33 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 R34 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 A1 2.17597 0.00000 0.00002 0.00000 0.00002 2.17599 A2 2.08643 0.00000 -0.00001 0.00002 0.00001 2.08644 A3 2.02051 0.00000 -0.00001 -0.00002 -0.00003 2.02048 A4 2.22048 0.00001 -0.00004 0.00000 -0.00003 2.22044 A5 2.04920 0.00005 0.00001 -0.00002 -0.00001 2.04919 A6 2.01165 -0.00001 0.00003 0.00001 0.00004 2.01169 A7 1.87621 0.00002 0.00002 -0.00004 -0.00003 1.87618 A8 2.00066 -0.00020 -0.00004 0.00003 -0.00001 2.00065 A9 1.91525 0.00023 0.00004 -0.00006 -0.00002 1.91523 A10 1.89509 -0.00063 0.00001 0.00004 0.00004 1.89514 A11 1.80967 0.00067 -0.00006 -0.00001 -0.00008 1.80959 A12 1.95522 -0.00003 0.00003 0.00005 0.00008 1.95530 A13 1.93631 0.00000 -0.00001 0.00000 -0.00001 1.93630 A14 1.93702 0.00000 0.00001 0.00001 0.00002 1.93704 A15 1.95460 0.00001 0.00001 0.00003 0.00004 1.95464 A16 1.88842 0.00000 -0.00001 -0.00001 -0.00001 1.88840 A17 1.87203 0.00000 -0.00001 -0.00001 -0.00002 1.87201 A18 1.87232 0.00000 0.00000 -0.00003 -0.00003 1.87229 A19 1.92639 0.00000 0.00001 -0.00004 -0.00004 1.92635 A20 1.90807 0.00000 -0.00001 0.00001 0.00000 1.90807 A21 1.89491 0.00000 0.00000 0.00008 0.00008 1.89500 A22 1.91310 0.00000 0.00001 -0.00002 -0.00001 1.91309 A23 1.92111 0.00000 -0.00002 0.00001 -0.00001 1.92110 A24 1.89993 0.00000 0.00001 -0.00004 -0.00003 1.89989 A25 1.94125 0.00000 0.00002 0.00000 0.00001 1.94126 A26 1.91995 0.00000 0.00000 0.00000 0.00000 1.91994 A27 1.96351 0.00000 0.00000 -0.00002 -0.00002 1.96348 A28 1.87899 0.00000 0.00001 0.00001 0.00002 1.87902 A29 1.87963 0.00000 0.00000 0.00003 0.00002 1.87966 A30 1.87729 0.00000 -0.00002 -0.00001 -0.00003 1.87726 A31 1.93264 0.00000 0.00000 -0.00002 -0.00003 1.93261 A32 1.95118 0.00000 0.00001 0.00003 0.00004 1.95122 A33 1.94055 0.00000 -0.00002 0.00001 -0.00002 1.94054 A34 1.87406 0.00000 0.00000 0.00001 0.00001 1.87408 A35 1.88278 0.00000 0.00001 -0.00001 0.00000 1.88278 A36 1.87962 0.00000 0.00000 -0.00001 -0.00001 1.87961 A37 2.10255 0.00000 0.00001 0.00001 0.00003 2.10257 A38 2.13505 0.00000 -0.00002 -0.00002 -0.00003 2.13502 A39 2.04558 0.00000 0.00000 0.00000 0.00001 2.04559 A40 2.12304 0.00000 0.00000 -0.00001 -0.00001 2.12303 A41 2.09209 0.00000 0.00000 0.00001 0.00001 2.09210 A42 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A43 2.09365 0.00000 0.00000 0.00001 0.00001 2.09366 A44 2.09390 0.00000 0.00000 0.00001 0.00001 2.09391 A45 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09562 A46 2.08739 0.00000 0.00000 0.00000 0.00000 2.08740 A47 2.09754 0.00000 0.00000 -0.00001 -0.00001 2.09753 A48 2.09825 0.00000 0.00000 0.00001 0.00001 2.09825 A49 2.09522 0.00000 0.00000 -0.00001 -0.00001 2.09521 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A52 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A53 2.09064 0.00000 -0.00001 0.00000 -0.00001 2.09063 A54 2.07106 0.00000 0.00001 -0.00001 0.00000 2.07107 A55 1.94589 0.00000 0.00000 0.00000 -0.00001 1.94588 A56 1.94569 0.00000 -0.00001 -0.00001 -0.00002 1.94567 A57 1.94574 0.00000 0.00001 0.00000 0.00001 1.94575 A58 1.85767 0.00000 0.00001 0.00000 0.00001 1.85768 A59 1.88255 0.00000 0.00000 0.00001 0.00000 1.88255 A60 1.88236 0.00000 0.00000 0.00001 0.00000 1.88237 D1 3.10345 0.00048 0.00004 -0.00004 0.00000 3.10345 D2 0.03089 -0.00048 0.00001 0.00002 0.00003 0.03092 D3 -0.06446 0.00048 0.00012 -0.00008 0.00003 -0.06442 D4 -3.13702 -0.00048 0.00009 -0.00003 0.00006 -3.13696 D5 2.08225 0.00000 -0.00006 0.00002 -0.00004 2.08221 D6 -2.12751 0.00000 -0.00006 0.00001 -0.00005 -2.12756 D7 -0.02282 0.00000 -0.00006 0.00001 -0.00005 -0.02287 D8 -1.03392 0.00000 -0.00014 0.00006 -0.00007 -1.03399 D9 1.03951 0.00000 -0.00013 0.00005 -0.00008 1.03943 D10 -3.13898 0.00000 -0.00014 0.00006 -0.00008 -3.13907 D11 2.70526 -0.00188 0.00000 0.00000 0.00000 2.70526 D12 0.59685 -0.00097 0.00000 -0.00003 -0.00003 0.59682 D13 -1.62092 -0.00097 -0.00004 -0.00007 -0.00011 -1.62104 D14 -0.50409 -0.00093 0.00003 -0.00006 -0.00003 -0.50412 D15 -2.61249 -0.00003 0.00003 -0.00009 -0.00006 -2.61255 D16 1.45291 -0.00003 -0.00002 -0.00013 -0.00014 1.45277 D17 0.95340 -0.00023 0.00005 0.00008 0.00013 0.95353 D18 3.05349 -0.00023 0.00004 0.00008 0.00013 3.05362 D19 -1.13772 -0.00023 0.00006 0.00008 0.00013 -1.13759 D20 -1.14456 0.00033 0.00005 0.00010 0.00014 -1.14442 D21 0.95553 0.00033 0.00004 0.00009 0.00013 0.95566 D22 3.04750 0.00033 0.00006 0.00009 0.00014 3.04764 D23 -3.13263 -0.00010 0.00010 0.00007 0.00017 -3.13246 D24 -1.03254 -0.00010 0.00009 0.00006 0.00016 -1.03238 D25 1.05944 -0.00010 0.00011 0.00006 0.00017 1.05960 D26 1.20703 -0.00019 0.00010 -0.00014 -0.00005 1.20698 D27 -0.89856 -0.00019 0.00009 -0.00010 -0.00002 -0.89858 D28 -2.96904 -0.00019 0.00008 -0.00010 -0.00003 -2.96907 D29 -3.07615 0.00028 0.00010 -0.00023 -0.00013 -3.07628 D30 1.10144 0.00028 0.00009 -0.00019 -0.00010 1.10135 D31 -0.96904 0.00028 0.00008 -0.00019 -0.00011 -0.96914 D32 -1.03602 -0.00009 0.00009 -0.00017 -0.00008 -1.03610 D33 3.14157 -0.00009 0.00008 -0.00013 -0.00005 3.14152 D34 1.07109 -0.00009 0.00007 -0.00013 -0.00006 1.07103 D35 -3.07751 0.00000 0.00012 -0.00021 -0.00008 -3.07759 D36 -0.99725 0.00000 0.00015 -0.00020 -0.00005 -0.99730 D37 1.09525 0.00000 0.00012 -0.00022 -0.00011 1.09514 D38 -0.97493 0.00000 0.00012 -0.00023 -0.00011 -0.97504 D39 1.10533 0.00000 0.00015 -0.00022 -0.00007 1.10526 D40 -3.08535 0.00000 0.00012 -0.00025 -0.00013 -3.08549 D41 1.11430 0.00000 0.00013 -0.00029 -0.00016 1.11414 D42 -3.08863 0.00000 0.00015 -0.00028 -0.00013 -3.08876 D43 -0.99613 0.00000 0.00012 -0.00031 -0.00019 -0.99631 D44 -3.12047 0.00000 0.00012 -0.00003 0.00009 -3.12039 D45 -1.03156 0.00000 0.00013 -0.00002 0.00011 -1.03145 D46 1.06982 0.00000 0.00013 -0.00001 0.00011 1.06994 D47 1.04903 0.00000 0.00011 0.00002 0.00013 1.04917 D48 3.13795 0.00000 0.00012 0.00004 0.00016 3.13811 D49 -1.04386 0.00000 0.00012 0.00004 0.00016 -1.04369 D50 -1.05312 0.00000 0.00013 0.00004 0.00017 -1.05295 D51 1.03579 0.00000 0.00014 0.00006 0.00020 1.03599 D52 3.13717 0.00000 0.00013 0.00007 0.00020 3.13737 D53 1.08392 0.00000 0.00042 0.00052 0.00094 1.08486 D54 -2.05523 0.00000 0.00044 0.00049 0.00093 -2.05430 D55 -3.08889 0.00000 0.00041 0.00053 0.00094 -3.08796 D56 0.05514 0.00000 0.00043 0.00050 0.00093 0.05607 D57 -0.99169 0.00000 0.00042 0.00049 0.00090 -0.99079 D58 2.15235 0.00000 0.00044 0.00046 0.00090 2.15324 D59 -3.13904 0.00000 0.00001 -0.00005 -0.00004 -3.13908 D60 0.00446 0.00000 0.00000 -0.00004 -0.00004 0.00442 D61 0.00023 0.00000 -0.00001 -0.00002 -0.00003 0.00020 D62 -3.13946 0.00000 -0.00002 -0.00001 -0.00003 -3.13949 D63 3.14010 0.00000 0.00000 0.00001 0.00001 3.14012 D64 -0.00390 0.00000 -0.00002 0.00005 0.00002 -0.00388 D65 0.00088 0.00000 0.00002 -0.00001 0.00000 0.00089 D66 3.14006 0.00000 0.00000 0.00002 0.00002 3.14007 D67 -0.00086 0.00000 0.00000 0.00003 0.00002 -0.00083 D68 -3.14108 0.00000 0.00001 0.00001 0.00001 -3.14106 D69 3.13885 0.00000 0.00000 0.00002 0.00003 3.13888 D70 -0.00137 0.00000 0.00001 0.00000 0.00002 -0.00135 D71 0.00039 0.00000 0.00001 0.00000 0.00001 0.00039 D72 -3.14058 0.00000 0.00001 -0.00001 0.00000 -3.14059 D73 3.14060 0.00000 -0.00001 0.00002 0.00002 3.14062 D74 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D75 0.00070 0.00000 0.00000 -0.00003 -0.00003 0.00067 D76 -3.14053 0.00000 0.00000 -0.00002 -0.00003 -3.14055 D77 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D78 0.00044 0.00000 -0.00001 -0.00001 -0.00002 0.00042 D79 -0.00136 0.00000 -0.00002 0.00004 0.00003 -0.00133 D80 -3.14056 0.00000 0.00001 0.00001 0.00001 -3.14055 D81 3.13987 0.00000 -0.00001 0.00003 0.00002 3.13989 D82 0.00067 0.00000 0.00002 -0.00001 0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003057 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-5.360740D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591489 -0.267026 0.679422 2 6 0 0.598970 0.337731 0.789914 3 6 0 1.585486 0.210491 1.924366 4 1 0 2.584142 0.440715 1.522012 5 6 0 1.630430 -1.180325 2.582444 6 1 0 1.814546 -1.961984 1.835041 7 1 0 2.424601 -1.232723 3.334965 8 1 0 0.688513 -1.426939 3.085604 9 14 0 1.279205 1.611257 3.213806 10 6 0 -0.360840 1.330471 4.114198 11 1 0 -0.580459 2.153219 4.804816 12 1 0 -1.181518 1.276221 3.390103 13 1 0 -0.367863 0.399347 4.692314 14 6 0 1.238341 3.284034 2.324650 15 1 0 1.086638 4.100418 3.040494 16 1 0 2.175806 3.485223 1.792247 17 1 0 0.424136 3.323364 1.592017 18 6 0 2.712144 1.612424 4.456495 19 6 0 4.029386 1.868455 4.027641 20 6 0 5.101775 1.872403 4.919884 21 6 0 4.881945 1.619168 6.275629 22 6 0 3.587224 1.363023 6.727686 23 6 0 2.519647 1.359855 5.826807 24 1 0 1.519650 1.158504 6.203725 25 1 0 3.407206 1.165859 7.781731 26 1 0 5.714828 1.622280 6.974219 27 1 0 6.107604 2.073859 4.559378 28 1 0 4.227659 2.071400 2.976217 29 6 0 -1.552506 -0.062266 -0.458381 30 1 0 -1.746649 -1.001224 -0.995318 31 1 0 -2.527090 0.299282 -0.101812 32 1 0 -1.168490 0.665499 -1.181996 33 1 0 -0.904371 -0.981843 1.441465 34 1 0 0.875267 1.050456 0.009630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339826 0.000000 3 C 2.552867 1.508769 0.000000 4 H 3.360877 2.118368 1.101003 0.000000 5 C 3.064723 2.565456 1.539303 2.159132 0.000000 6 H 3.161857 2.803321 2.186343 2.542289 1.097042 7 H 4.132950 3.503789 2.185583 2.472377 1.095327 8 H 2.962012 2.896942 2.198684 3.086481 1.095992 9 Si 3.667498 2.821318 1.928369 2.436225 2.883557 10 C 3.795112 3.599670 3.136543 4.022935 3.551834 11 H 4.782947 4.561413 4.094203 4.870747 4.575968 12 H 3.174513 3.288142 3.307639 4.285794 3.820207 13 H 4.073985 4.020856 3.393048 4.332073 3.307581 14 C 4.320310 3.383032 3.118878 3.246516 4.488952 15 H 5.240739 4.411434 4.077515 4.235768 5.328393 16 H 4.793295 3.660299 3.330135 3.083633 4.763316 17 H 3.841254 3.096440 3.339037 3.602803 4.766477 18 C 5.358414 4.419747 3.105874 3.162353 3.532933 19 C 6.092892 4.959208 3.625639 3.225732 4.139884 20 C 7.414306 6.299772 4.909111 4.464722 5.180059 21 C 8.051940 7.076653 5.637775 5.409761 5.661195 22 C 7.529953 6.725921 5.329837 5.381065 5.242203 23 C 6.230688 5.486713 4.174055 4.402298 4.215342 24 H 6.083335 5.552537 4.383603 4.854565 4.312317 25 H 8.275597 7.580071 6.208068 6.355104 5.974454 26 H 9.108434 8.128204 6.674251 6.397175 6.620014 27 H 8.087746 6.896959 5.555626 4.930266 5.877334 28 H 5.828181 4.577435 3.398595 2.734043 4.180235 29 C 1.503355 2.519342 3.949541 4.613763 4.541778 30 H 2.162914 3.237558 4.593031 5.212667 4.923121 31 H 2.162772 3.250985 4.585473 5.364840 5.165214 32 H 2.160420 2.668291 4.176231 4.630814 5.041034 33 H 1.090672 2.103765 2.802542 3.768273 2.786834 34 H 2.082248 1.092319 2.208204 2.362062 3.487983 6 7 8 9 10 6 H 0.000000 7 H 1.775883 0.000000 8 H 1.765823 1.764625 0.000000 9 Si 3.867251 3.068360 3.097739 0.000000 10 C 4.557096 3.864692 3.124493 1.891902 0.000000 11 H 5.611640 4.759774 4.169354 2.506669 1.096403 12 H 4.677669 4.393397 3.301032 2.489676 1.095796 13 H 4.301488 3.507692 2.651936 2.523400 1.096020 14 C 5.300230 4.777975 4.803606 1.894848 3.094554 15 H 6.223801 5.506292 5.541861 2.502608 3.304639 16 H 5.459341 4.969999 5.292840 2.517235 4.058200 17 H 5.470577 5.272349 4.986590 2.508516 3.308958 18 C 4.522620 3.071705 3.900276 1.896732 3.104818 19 C 4.938145 3.559837 4.786281 2.879579 4.423912 20 C 5.918164 4.395570 5.807506 4.194156 5.548241 21 C 6.477068 4.776957 6.086041 4.728061 5.678197 22 C 6.175437 4.427204 5.426893 4.211404 4.734827 23 C 5.240799 3.597189 4.316649 2.903390 3.351283 24 H 5.376784 3.842745 4.134971 3.033549 2.816371 25 H 6.905294 5.147080 6.013942 5.058923 5.260804 26 H 7.380400 5.676337 7.048610 5.815116 6.721504 27 H 6.491562 5.098743 6.617714 5.033686 6.526222 28 H 4.836692 3.781130 4.977539 2.993586 4.785216 29 C 4.495081 5.619326 4.409573 4.929931 4.926282 30 H 4.649312 6.016999 4.771286 5.804961 5.784844 31 H 5.264459 6.219142 4.845572 5.215600 4.850848 32 H 4.990460 6.075894 5.102860 5.119448 5.398533 33 H 2.916863 3.838013 2.332078 3.825358 3.575713 34 H 3.645431 4.321018 3.953984 3.277866 4.295794 11 12 13 14 15 11 H 0.000000 12 H 1.769692 0.000000 13 H 1.770288 1.768247 0.000000 14 C 3.276888 3.319972 4.062898 0.000000 15 H 3.111853 3.639072 4.306044 1.096326 0.000000 16 H 4.294975 4.324865 4.939967 1.096710 1.767166 17 H 3.563780 3.162599 4.334626 1.096005 1.772232 18 C 3.354851 4.051028 3.318676 3.084014 3.292028 19 C 4.683563 5.283059 4.683575 3.562861 3.823073 20 C 5.690333 6.494262 5.669094 4.863545 4.961601 21 C 5.682109 6.723798 5.617414 5.626532 5.570194 22 C 4.657405 5.821331 4.551278 5.347360 5.228925 23 C 3.359248 4.432058 3.247671 4.196345 4.162660 24 H 2.712354 3.902133 2.534442 4.432182 4.341474 25 H 5.073300 6.352555 4.937933 6.242625 6.039536 26 H 6.679734 7.779796 6.610733 6.664747 6.560145 27 H 6.693035 7.425276 6.689793 5.492563 5.623527 28 H 5.144751 5.482955 5.182622 3.291055 3.739928 29 C 5.792624 4.091455 5.305291 5.170281 6.044431 30 H 6.704630 4.973735 6.017624 6.188359 7.095213 31 H 5.594770 3.867615 5.258889 5.382837 6.114062 32 H 6.196855 4.612726 5.934590 4.994610 5.891833 33 H 4.609302 2.995472 3.572610 4.854784 5.687740 34 H 5.131183 3.963450 4.888440 3.237284 4.305007 16 17 18 19 20 16 H 0.000000 17 H 1.770491 0.000000 18 C 3.300493 4.045681 0.000000 19 C 3.323655 4.587685 1.408756 0.000000 20 C 4.576526 5.921173 2.447990 1.395038 0.000000 21 C 5.559322 6.686746 2.831489 2.417116 1.396602 22 C 5.554673 6.342173 2.446686 2.782303 2.412774 23 C 4.573083 5.116637 1.406627 2.403119 2.784349 24 H 5.030438 5.211010 2.163538 3.396784 3.871630 25 H 6.539856 7.201811 3.426328 3.869617 3.400138 26 H 6.545843 7.736485 3.918564 3.403474 2.158399 27 H 5.010788 6.532097 3.428214 2.154976 1.087309 28 H 2.758764 4.236768 2.167641 1.089032 2.140448 29 C 5.616967 4.424222 6.719213 7.416845 8.772009 30 H 6.579087 5.487137 7.512274 8.174825 9.494644 31 H 5.987897 4.552348 7.067679 7.905825 9.267779 32 H 5.289734 4.158829 6.910034 7.456899 8.832088 33 H 5.437390 4.508038 5.375854 6.257353 7.504659 34 H 3.285911 2.805990 4.844021 5.173200 6.530663 21 22 23 24 25 21 C 0.000000 22 C 1.395087 0.000000 23 C 2.418499 1.396895 0.000000 24 H 3.394467 2.142714 1.087475 0.000000 25 H 2.156082 1.087332 2.155719 2.460289 0.000000 26 H 1.087075 2.157473 3.405085 4.290485 2.487070 27 H 2.157429 3.399876 3.871642 4.958938 4.301183 28 H 3.393924 3.871107 3.398450 4.310858 4.958438 29 C 9.464474 8.949180 7.622889 7.437209 9.695693 30 H 10.181914 9.679083 8.385544 8.195082 10.406491 31 H 9.864464 9.228132 7.857664 7.541497 9.905406 32 H 9.650566 9.255616 7.950333 7.875153 10.076495 33 H 7.975955 7.322360 6.036445 5.756396 7.962493 34 H 7.459199 7.251530 6.053037 6.228461 8.174936 26 27 28 29 30 26 H 0.000000 27 H 2.487901 0.000000 28 H 4.289219 2.457762 0.000000 29 C 10.530687 9.403096 7.054027 0.000000 30 H 11.228087 10.099508 7.804259 1.098925 0.000000 31 H 10.943023 9.971647 7.631599 1.098941 1.760328 32 H 10.715379 9.374881 6.955984 1.095778 1.774002 33 H 9.011472 8.259932 6.165670 2.207966 2.578317 34 H 8.500225 7.008916 4.591459 2.711322 3.477608 31 32 33 34 31 H 0.000000 32 H 1.773896 0.000000 33 H 2.579961 3.109026 0.000000 34 H 3.486075 2.396896 3.057368 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3020342 0.2978857 0.2941790 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.3179655294 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000034 -0.000030 -0.000002 Rot= 1.000000 0.000000 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942475345 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001037281 -0.001836575 -0.001108245 2 6 -0.001523165 0.002314445 0.001584872 3 6 0.000161926 0.001864280 0.000067160 4 1 0.000322028 -0.002338030 -0.000543097 5 6 0.000001336 0.000002981 -0.000005192 6 1 0.000000522 0.000001386 -0.000002480 7 1 0.000000939 0.000000008 -0.000001787 8 1 0.000000631 -0.000001004 -0.000000761 9 14 0.000001334 -0.000001419 0.000001648 10 6 0.000000032 -0.000001483 0.000001142 11 1 0.000000509 -0.000002007 0.000001986 12 1 -0.000000382 -0.000001592 0.000002354 13 1 0.000001522 -0.000002336 -0.000000083 14 6 -0.000000425 0.000000598 0.000002419 15 1 -0.000001541 0.000000003 0.000002846 16 1 -0.000001817 0.000001577 0.000001599 17 1 -0.000001922 0.000000920 0.000002518 18 6 -0.000000299 -0.000001185 0.000000570 19 6 0.000003007 0.000001100 -0.000000045 20 6 -0.000000708 -0.000000124 -0.000004561 21 6 -0.000000719 -0.000002060 0.000001222 22 6 0.000004633 -0.000002112 -0.000000044 23 6 -0.000000315 -0.000001726 -0.000002466 24 1 0.000001619 -0.000002939 0.000000262 25 1 0.000002182 -0.000003490 -0.000001097 26 1 0.000002369 -0.000001479 -0.000002297 27 1 0.000000653 0.000000424 -0.000001039 28 1 -0.000000646 0.000000984 -0.000000567 29 6 -0.000001506 0.000001663 0.000000673 30 1 -0.000001399 0.000002253 0.000000015 31 1 -0.000001390 0.000001204 0.000001868 32 1 -0.000002462 0.000002731 0.000000893 33 1 -0.000000902 0.000000201 -0.000000955 34 1 -0.000002927 0.000002806 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338030 RMS 0.000497418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001881971 RMS 0.000226735 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 32 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.27D-09 DEPred=-5.36D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.41D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00088 0.00113 0.00155 0.00254 0.00265 Eigenvalues --- 0.00294 0.01109 0.01219 0.01976 0.02006 Eigenvalues --- 0.02089 0.02135 0.02144 0.02396 0.02475 Eigenvalues --- 0.02630 0.02651 0.02739 0.02757 0.03015 Eigenvalues --- 0.03165 0.03443 0.03601 0.03978 0.04285 Eigenvalues --- 0.05095 0.05206 0.05348 0.05422 0.05478 Eigenvalues --- 0.07114 0.07132 0.08300 0.08841 0.11839 Eigenvalues --- 0.11971 0.12478 0.12824 0.13170 0.14081 Eigenvalues --- 0.14145 0.14184 0.14441 0.14759 0.15323 Eigenvalues --- 0.15870 0.15896 0.15969 0.15996 0.16022 Eigenvalues --- 0.16080 0.16250 0.16298 0.16605 0.16986 Eigenvalues --- 0.17156 0.18203 0.18846 0.19412 0.19786 Eigenvalues --- 0.19829 0.20279 0.21944 0.22023 0.23426 Eigenvalues --- 0.28496 0.32185 0.32726 0.33572 0.33693 Eigenvalues --- 0.33808 0.33917 0.33970 0.33991 0.34054 Eigenvalues --- 0.34087 0.34132 0.34187 0.34433 0.34525 Eigenvalues --- 0.34640 0.34941 0.35124 0.35128 0.35149 Eigenvalues --- 0.35158 0.35362 0.36298 0.40885 0.41379 Eigenvalues --- 0.42828 0.45597 0.45809 0.46423 0.59725 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.86056270D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10971 -0.10584 -0.00969 0.00582 Iteration 1 RMS(Cart)= 0.00007832 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53190 0.00000 0.00000 0.00000 0.00000 2.53190 R2 2.84093 0.00000 0.00000 0.00000 0.00000 2.84093 R3 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R4 2.85116 0.00000 0.00000 0.00000 0.00000 2.85116 R5 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R6 2.08059 0.00000 0.00000 0.00000 0.00001 2.08060 R7 2.90886 0.00000 -0.00001 0.00000 -0.00001 2.90885 R8 3.64409 0.00000 0.00000 0.00000 -0.00001 3.64408 R9 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 R10 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R11 2.07112 0.00000 0.00000 0.00000 0.00000 2.07113 R12 3.57518 0.00000 0.00000 0.00000 0.00000 3.57518 R13 3.58074 0.00000 0.00000 0.00000 0.00000 3.58075 R14 3.58430 0.00000 0.00000 0.00000 0.00000 3.58430 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R17 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 R18 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R19 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 R20 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 R21 2.66216 0.00000 0.00000 0.00000 0.00000 2.66217 R22 2.65814 0.00000 0.00000 0.00000 0.00000 2.65814 R23 2.63624 0.00000 0.00000 0.00000 0.00000 2.63624 R24 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R25 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R29 2.63975 0.00000 0.00000 0.00000 0.00000 2.63975 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05503 0.00000 0.00000 0.00000 0.00000 2.05503 R32 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R33 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 R34 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 A1 2.17599 0.00000 0.00000 0.00000 0.00000 2.17599 A2 2.08644 0.00000 0.00000 0.00000 0.00001 2.08644 A3 2.02048 0.00000 0.00000 -0.00001 -0.00001 2.02047 A4 2.22044 0.00002 0.00000 0.00000 0.00000 2.22044 A5 2.04919 0.00005 0.00000 0.00000 -0.00001 2.04918 A6 2.01169 -0.00002 0.00000 0.00000 0.00000 2.01170 A7 1.87618 0.00002 0.00000 0.00000 0.00000 1.87618 A8 2.00065 -0.00019 0.00000 0.00000 0.00000 2.00066 A9 1.91523 0.00023 -0.00001 0.00000 0.00000 1.91523 A10 1.89514 -0.00063 0.00001 -0.00001 0.00000 1.89513 A11 1.80959 0.00067 -0.00002 0.00001 -0.00002 1.80958 A12 1.95530 -0.00003 0.00001 0.00000 0.00001 1.95531 A13 1.93630 0.00000 0.00000 0.00000 0.00000 1.93630 A14 1.93704 0.00000 0.00000 0.00000 0.00000 1.93704 A15 1.95464 0.00000 0.00000 0.00000 0.00001 1.95464 A16 1.88840 0.00000 0.00000 0.00000 0.00000 1.88840 A17 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A18 1.87229 0.00000 0.00000 0.00000 -0.00001 1.87229 A19 1.92635 0.00000 0.00000 0.00000 0.00000 1.92635 A20 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A21 1.89500 0.00000 0.00001 0.00000 0.00001 1.89500 A22 1.91309 0.00000 0.00000 0.00000 0.00000 1.91309 A23 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A24 1.89989 0.00000 0.00000 0.00000 -0.00001 1.89989 A25 1.94126 0.00000 0.00000 0.00000 0.00000 1.94126 A26 1.91994 0.00000 0.00000 0.00001 0.00001 1.91995 A27 1.96348 0.00000 0.00000 -0.00001 -0.00001 1.96347 A28 1.87902 0.00000 0.00000 0.00000 0.00000 1.87902 A29 1.87966 0.00000 0.00000 0.00000 0.00000 1.87966 A30 1.87726 0.00000 0.00000 0.00000 0.00000 1.87726 A31 1.93261 0.00000 0.00000 0.00000 0.00000 1.93261 A32 1.95122 0.00000 0.00000 0.00000 0.00001 1.95123 A33 1.94054 0.00000 0.00000 0.00000 0.00000 1.94053 A34 1.87408 0.00000 0.00000 0.00000 0.00000 1.87408 A35 1.88278 0.00000 0.00000 0.00000 0.00000 1.88278 A36 1.87961 0.00000 0.00000 0.00000 0.00000 1.87961 A37 2.10257 0.00000 0.00000 0.00000 0.00000 2.10258 A38 2.13502 0.00000 0.00000 0.00000 -0.00001 2.13501 A39 2.04559 0.00000 0.00000 0.00000 0.00000 2.04559 A40 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A41 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A42 2.06805 0.00000 0.00000 0.00000 0.00000 2.06805 A43 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.09562 0.00000 0.00000 0.00000 -0.00001 2.09562 A46 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A47 2.09753 0.00000 0.00000 -0.00001 -0.00001 2.09753 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 A52 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A53 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A54 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A55 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A56 1.94567 0.00000 0.00000 0.00000 0.00000 1.94566 A57 1.94575 0.00000 0.00000 0.00000 0.00000 1.94575 A58 1.85768 0.00000 0.00000 0.00000 0.00000 1.85768 A59 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A60 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 D1 3.10345 0.00048 -0.00002 0.00000 -0.00002 3.10344 D2 0.03092 -0.00048 0.00002 0.00000 0.00002 0.03093 D3 -0.06442 0.00048 -0.00002 0.00000 -0.00002 -0.06445 D4 -3.13696 -0.00048 0.00001 0.00000 0.00001 -3.13695 D5 2.08221 0.00000 0.00000 0.00000 0.00000 2.08221 D6 -2.12756 0.00000 0.00000 0.00000 -0.00001 -2.12756 D7 -0.02287 0.00000 0.00000 0.00000 -0.00001 -0.02287 D8 -1.03399 0.00000 0.00000 0.00000 0.00000 -1.03399 D9 1.03943 0.00000 0.00000 0.00000 0.00000 1.03943 D10 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D11 2.70526 -0.00188 0.00000 0.00000 0.00000 2.70526 D12 0.59682 -0.00097 -0.00002 0.00002 0.00000 0.59682 D13 -1.62104 -0.00097 -0.00003 0.00001 -0.00002 -1.62106 D14 -0.50412 -0.00093 -0.00003 0.00000 -0.00003 -0.50415 D15 -2.61255 -0.00003 -0.00005 0.00002 -0.00003 -2.61258 D16 1.45277 -0.00002 -0.00006 0.00001 -0.00005 1.45272 D17 0.95353 -0.00023 0.00001 0.00001 0.00002 0.95355 D18 3.05362 -0.00023 0.00001 0.00001 0.00002 3.05364 D19 -1.13759 -0.00023 0.00001 0.00000 0.00001 -1.13757 D20 -1.14442 0.00033 0.00000 0.00002 0.00002 -1.14440 D21 0.95566 0.00033 0.00000 0.00002 0.00002 0.95568 D22 3.04764 0.00033 0.00000 0.00002 0.00002 3.04766 D23 -3.13246 -0.00010 0.00001 0.00002 0.00003 -3.13243 D24 -1.03238 -0.00010 0.00002 0.00002 0.00003 -1.03235 D25 1.05960 -0.00010 0.00002 0.00001 0.00003 1.05963 D26 1.20698 -0.00019 0.00001 0.00006 0.00007 1.20705 D27 -0.89858 -0.00019 0.00001 0.00006 0.00007 -0.89851 D28 -2.96907 -0.00019 0.00001 0.00006 0.00007 -2.96900 D29 -3.07628 0.00028 0.00000 0.00006 0.00006 -3.07622 D30 1.10135 0.00028 0.00000 0.00006 0.00006 1.10140 D31 -0.96914 0.00028 0.00000 0.00006 0.00006 -0.96908 D32 -1.03610 -0.00009 0.00000 0.00005 0.00005 -1.03605 D33 3.14152 -0.00009 0.00000 0.00005 0.00005 3.14157 D34 1.07103 -0.00009 0.00000 0.00005 0.00005 1.07108 D35 -3.07759 0.00000 0.00000 0.00001 0.00001 -3.07759 D36 -0.99730 0.00000 0.00000 0.00001 0.00001 -0.99729 D37 1.09514 0.00000 0.00000 0.00001 0.00001 1.09515 D38 -0.97504 0.00000 0.00000 0.00001 0.00001 -0.97503 D39 1.10526 0.00000 0.00000 0.00001 0.00001 1.10527 D40 -3.08549 0.00000 0.00000 0.00001 0.00001 -3.08548 D41 1.11414 0.00000 -0.00001 0.00001 0.00000 1.11413 D42 -3.08876 0.00000 -0.00001 0.00001 0.00000 -3.08875 D43 -0.99631 0.00000 -0.00001 0.00001 0.00000 -0.99631 D44 -3.12039 0.00000 0.00003 -0.00002 0.00001 -3.12038 D45 -1.03145 0.00000 0.00003 -0.00002 0.00001 -1.03143 D46 1.06994 0.00000 0.00003 -0.00002 0.00001 1.06995 D47 1.04917 0.00000 0.00003 -0.00002 0.00001 1.04918 D48 3.13811 0.00000 0.00003 -0.00002 0.00002 3.13812 D49 -1.04369 0.00000 0.00003 -0.00002 0.00001 -1.04368 D50 -1.05295 0.00000 0.00003 -0.00002 0.00002 -1.05294 D51 1.03599 0.00000 0.00004 -0.00001 0.00002 1.03601 D52 3.13737 0.00000 0.00004 -0.00001 0.00002 3.13739 D53 1.08486 0.00000 0.00007 0.00000 0.00008 1.08493 D54 -2.05430 0.00000 0.00007 -0.00001 0.00006 -2.05424 D55 -3.08796 0.00000 0.00008 0.00000 0.00008 -3.08788 D56 0.05607 0.00000 0.00007 -0.00001 0.00006 0.05614 D57 -0.99079 0.00000 0.00007 0.00000 0.00007 -0.99071 D58 2.15324 0.00000 0.00007 -0.00001 0.00006 2.15330 D59 -3.13908 0.00000 -0.00001 -0.00001 -0.00001 -3.13909 D60 0.00442 0.00000 -0.00001 -0.00001 -0.00002 0.00440 D61 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D62 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D63 3.14012 0.00000 0.00000 0.00001 0.00002 3.14013 D64 -0.00388 0.00000 0.00000 0.00001 0.00002 -0.00387 D65 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D66 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D67 -0.00083 0.00000 0.00000 -0.00001 0.00000 -0.00084 D68 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D69 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D70 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D71 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D72 -3.14059 0.00000 0.00000 0.00001 0.00001 -3.14058 D73 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D74 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D75 0.00067 0.00000 0.00000 0.00000 0.00000 0.00066 D76 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14056 D77 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D78 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D79 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D80 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D81 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D82 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.628712D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.101 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5393 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9284 -DE/DX = 0.0 ! ! R9 R(5,6) 1.097 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.096 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8919 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8948 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8967 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0958 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4088 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.395 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.675 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.5442 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7651 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2219 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.4098 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.2616 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4973 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.629 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 109.7347 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 108.5833 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 103.6819 -DE/DX = 0.0007 ! ! A12 A(5,3,9) 112.0304 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9419 -DE/DX = 0.0 ! ! A14 A(3,5,7) 110.9842 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.9925 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1976 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2585 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.2746 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.3717 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.3246 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.5752 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6121 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.0712 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8559 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2262 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0046 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4993 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6597 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6965 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5591 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7305 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7966 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.1846 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3767 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8755 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6936 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4685 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3277 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2036 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6408 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8686 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4905 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9577 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.972 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0703 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.599 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1798 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2212 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.047 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0699 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8831 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5519 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7845 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6635 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4909 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4784 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4832 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4373 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8624 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8518 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 177.8148 -DE/DX = 0.0005 ! ! D2 D(29,1,2,34) 1.7714 -DE/DX = -0.0005 ! ! D3 D(33,1,2,3) -3.6913 -DE/DX = 0.0005 ! ! D4 D(33,1,2,34) -179.7347 -DE/DX = -0.0005 ! ! D5 D(2,1,29,30) 119.3019 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.9 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.3101 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.2432 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.5548 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.8552 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 154.9999 -DE/DX = -0.0019 ! ! D12 D(1,2,3,5) 34.1955 -DE/DX = -0.001 ! ! D13 D(1,2,3,9) -92.8786 -DE/DX = -0.001 ! ! D14 D(34,2,3,4) -28.8838 -DE/DX = -0.0009 ! ! D15 D(34,2,3,5) -149.6882 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 83.2377 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 54.6335 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 174.9594 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -65.1788 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -65.5705 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 54.7554 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) 174.6171 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -179.477 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -59.151 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 60.7107 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 69.1549 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -51.4849 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -170.1151 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -176.2577 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 63.1025 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -55.5277 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -59.3644 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 179.9958 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 61.3656 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -176.3332 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -57.1411 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 62.7469 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.8654 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.3267 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.7853 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.8353 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.9726 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.0846 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.7851 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.0976 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.3028 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.1128 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.8003 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.7993 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.3297 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.3578 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.7582 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.1577 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.7026 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.9268 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.2129 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.7679 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 123.3718 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.856 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.2532 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0113 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8795 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9154 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2224 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0507 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.913 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0478 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9696 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8445 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0774 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0225 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9423 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9443 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0206 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0383 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9405 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9969 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0243 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0762 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.94 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9026 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01150959 RMS(Int)= 0.00513189 Iteration 2 RMS(Cart)= 0.00010798 RMS(Int)= 0.00513169 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00513169 Iteration 1 RMS(Cart)= 0.00704459 RMS(Int)= 0.00312332 Iteration 2 RMS(Cart)= 0.00430263 RMS(Int)= 0.00347539 Iteration 3 RMS(Cart)= 0.00262448 RMS(Int)= 0.00397084 Iteration 4 RMS(Cart)= 0.00159961 RMS(Int)= 0.00434239 Iteration 5 RMS(Cart)= 0.00097449 RMS(Int)= 0.00458792 Iteration 6 RMS(Cart)= 0.00059350 RMS(Int)= 0.00474337 Iteration 7 RMS(Cart)= 0.00036140 RMS(Int)= 0.00483999 Iteration 8 RMS(Cart)= 0.00022005 RMS(Int)= 0.00489949 Iteration 9 RMS(Cart)= 0.00013397 RMS(Int)= 0.00493597 Iteration 10 RMS(Cart)= 0.00008156 RMS(Int)= 0.00495826 Iteration 11 RMS(Cart)= 0.00004965 RMS(Int)= 0.00497186 Iteration 12 RMS(Cart)= 0.00003023 RMS(Int)= 0.00498015 Iteration 13 RMS(Cart)= 0.00001840 RMS(Int)= 0.00498521 Iteration 14 RMS(Cart)= 0.00001120 RMS(Int)= 0.00498828 Iteration 15 RMS(Cart)= 0.00000682 RMS(Int)= 0.00499016 Iteration 16 RMS(Cart)= 0.00000415 RMS(Int)= 0.00499130 Iteration 17 RMS(Cart)= 0.00000253 RMS(Int)= 0.00499199 Iteration 18 RMS(Cart)= 0.00000154 RMS(Int)= 0.00499242 Iteration 19 RMS(Cart)= 0.00000094 RMS(Int)= 0.00499267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593775 -0.243279 0.693342 2 6 0 0.618941 0.318910 0.786240 3 6 0 1.601419 0.183990 1.923307 4 1 0 2.595394 0.453977 1.534086 5 6 0 1.648085 -1.204788 2.585544 6 1 0 1.844764 -1.987256 1.842189 7 1 0 2.434708 -1.250304 3.346407 8 1 0 0.702525 -1.455903 3.079576 9 14 0 1.281308 1.589696 3.203987 10 6 0 -0.359843 1.302733 4.100413 11 1 0 -0.587360 2.127752 4.785750 12 1 0 -1.177689 1.238936 3.373890 13 1 0 -0.362510 0.374765 4.683622 14 6 0 1.232138 3.257264 2.305504 15 1 0 1.072503 4.076518 3.016334 16 1 0 2.170012 3.461884 1.775130 17 1 0 0.420158 3.287056 1.569952 18 6 0 2.709989 1.607408 4.451451 19 6 0 4.026907 1.870108 4.025633 20 6 0 5.096208 1.886248 4.921442 21 6 0 4.873506 1.638901 6.277809 22 6 0 3.579035 1.376365 6.726904 23 6 0 2.514566 1.360989 5.822468 24 1 0 1.514690 1.154854 6.197117 25 1 0 3.396784 1.183714 7.781401 26 1 0 5.703976 1.651520 6.979165 27 1 0 6.101861 2.092615 4.563229 28 1 0 4.227359 2.068678 2.973786 29 6 0 -1.559855 -0.011460 -0.434977 30 1 0 -1.793818 -0.946368 -0.963177 31 1 0 -2.516705 0.387339 -0.069972 32 1 0 -1.158208 0.697270 -1.167903 33 1 0 -0.923439 -0.941382 1.463795 34 1 0 0.900238 1.031879 0.007966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339913 0.000000 3 C 2.552303 1.508771 0.000000 4 H 3.371026 2.117518 1.101078 0.000000 5 C 3.087210 2.572603 1.539298 2.180472 0.000000 6 H 3.210573 2.817103 2.186345 2.572546 1.097049 7 H 4.150249 3.509116 2.185585 2.492970 1.095335 8 H 2.974048 2.901093 2.198686 3.101473 1.095998 9 Si 3.630299 2.810538 1.928373 2.409409 2.885504 10 C 3.748734 3.593002 3.136546 4.004978 3.551656 11 H 4.729654 4.552269 4.094209 4.848172 4.576456 12 H 3.118212 3.281807 3.307649 4.270503 3.818150 13 H 4.044477 4.019447 3.393044 4.321464 3.307478 14 C 4.264601 3.364238 3.118887 3.211226 4.490138 15 H 5.180098 4.393023 4.077528 4.199888 5.330015 16 H 4.747317 3.641704 3.330142 3.047386 4.765187 17 H 3.776211 3.076298 3.339051 3.572013 4.766119 18 C 5.335099 4.412084 3.105891 3.139197 3.538035 19 C 6.076287 4.951173 3.625708 3.203508 4.145797 20 C 7.401866 6.293041 4.909179 4.447432 5.186566 21 C 8.038659 7.071140 5.637819 5.394140 5.667691 22 C 7.512620 6.721001 5.329847 5.365045 5.248026 23 C 6.208332 5.481142 4.174041 4.383996 4.220388 24 H 6.057387 5.547861 4.383555 4.837666 4.316152 25 H 8.258417 7.576053 6.208063 6.340638 5.979951 26 H 9.097445 8.123162 6.674303 6.383281 6.626662 27 H 8.078612 6.890144 5.555719 4.914891 5.883895 28 H 5.812822 4.568120 3.398693 2.709853 4.185566 29 C 1.503381 2.519458 3.948843 4.621681 4.564916 30 H 2.162983 3.237715 4.597514 5.240465 4.950444 31 H 2.162865 3.251163 4.579679 5.358265 5.189616 32 H 2.160428 2.668350 4.175474 4.631357 5.057813 33 H 1.090698 2.103890 2.802235 3.786048 2.817879 34 H 2.080347 1.092320 2.208870 2.352992 3.493689 6 7 8 9 10 6 H 0.000000 7 H 1.775895 0.000000 8 H 1.765835 1.764633 0.000000 9 Si 3.868664 3.068585 3.102602 0.000000 10 C 4.558935 3.859539 3.127428 1.891905 0.000000 11 H 5.613650 4.755615 4.173418 2.506672 1.096407 12 H 4.678636 4.387082 3.299088 2.489692 1.095800 13 H 4.304061 3.500489 2.656804 2.523394 1.096022 14 C 5.300468 4.779940 4.805582 1.894854 3.094558 15 H 6.224496 5.508138 5.545139 2.502618 3.304652 16 H 5.459250 4.974303 5.295256 2.517244 4.058206 17 H 5.470099 5.272746 4.985415 2.508522 3.308953 18 C 4.525314 3.076268 3.910988 1.896737 3.104823 19 C 4.940489 3.568392 4.796759 2.879591 4.423921 20 C 5.920956 4.404802 5.819527 4.194169 5.548249 21 C 6.480510 4.784178 6.099475 4.728075 5.678204 22 C 6.179165 4.431325 5.440502 4.211414 4.734832 23 C 5.244235 3.599459 4.329184 2.903390 3.351282 24 H 5.380261 3.841585 4.146653 3.033543 2.816365 25 H 6.909273 5.149681 6.027750 5.058931 5.260807 26 H 7.383951 5.683805 7.062393 5.815135 6.721516 27 H 6.494019 5.109185 6.629181 5.033706 6.526234 28 H 4.838168 3.790526 4.985812 2.993598 4.785225 29 C 4.547602 5.638274 4.422314 4.886509 4.872052 30 H 4.710924 6.045273 4.778620 5.766565 5.723171 31 H 5.321416 6.234582 4.866275 5.156488 4.783525 32 H 5.028437 6.089424 5.112686 5.085380 5.362753 33 H 2.983284 3.862230 2.349306 3.780943 3.507912 34 H 3.656731 4.325292 3.957643 3.266638 4.290605 11 12 13 14 15 11 H 0.000000 12 H 1.769699 0.000000 13 H 1.770298 1.768250 0.000000 14 C 3.276887 3.319994 4.062899 0.000000 15 H 3.111859 3.639105 4.306052 1.096330 0.000000 16 H 4.294979 4.324885 4.939970 1.096711 1.767170 17 H 3.563767 3.162610 4.334622 1.096009 1.772238 18 C 3.354852 4.051043 3.318669 3.084017 3.292025 19 C 4.683548 5.283083 4.683587 3.562833 3.823013 20 C 5.690315 6.494283 5.669104 4.863523 4.961543 21 C 5.682101 6.723814 5.617414 5.626533 5.570172 22 C 4.657415 5.821341 4.551262 5.347381 5.228944 23 C 3.359265 4.432063 3.247642 4.196369 4.162695 24 H 2.712398 3.902126 2.534382 4.432225 4.341547 25 H 5.073317 6.352559 4.937907 6.242656 6.039574 26 H 6.679730 7.779817 6.610740 6.664748 6.560121 27 H 6.693014 7.425304 6.689813 5.492535 5.623451 28 H 5.144728 5.482982 5.182642 3.291001 3.739832 29 C 5.725205 4.027034 5.270945 5.098041 5.962585 30 H 6.629926 4.895438 5.973305 6.124640 7.020092 31 H 5.507218 3.791881 5.218943 5.285185 6.001478 32 H 6.149645 4.574020 5.914177 4.932736 5.822648 33 H 4.535187 2.909792 3.523375 4.794123 5.619028 34 H 5.122608 3.961073 4.887545 3.215771 4.283665 16 17 18 19 20 16 H 0.000000 17 H 1.770495 0.000000 18 C 3.300508 4.045687 0.000000 19 C 3.323638 4.587674 1.408760 0.000000 20 C 4.576519 5.921165 2.447995 1.395041 0.000000 21 C 5.559341 6.686752 2.831498 2.417124 1.396606 22 C 5.554710 6.342192 2.446693 2.782308 2.412776 23 C 4.573120 5.116657 1.406627 2.403122 2.784352 24 H 5.030488 5.211041 2.163538 3.396788 3.871634 25 H 6.539902 7.201837 3.426335 3.869624 3.400141 26 H 6.545862 7.736492 3.918577 3.403483 2.158403 27 H 5.010771 6.532086 3.428223 2.154984 1.087310 28 H 2.758709 4.236741 2.167643 1.089033 2.140454 29 C 5.555232 4.338248 6.688010 7.392513 8.751896 30 H 6.530158 5.407431 7.491612 8.167105 9.493414 31 H 5.901063 4.441044 7.017846 7.860753 9.225908 32 H 5.232742 4.085839 6.882474 7.431944 8.809740 33 H 5.390280 4.438041 5.350161 6.242869 7.495797 34 H 3.261920 2.784978 4.832287 5.159490 6.517543 21 22 23 24 25 21 C 0.000000 22 C 1.395086 0.000000 23 C 2.418505 1.396902 0.000000 24 H 3.394474 2.142723 1.087476 0.000000 25 H 2.156082 1.087333 2.155726 2.460298 0.000000 26 H 1.087079 2.157480 3.405099 4.290500 2.487079 27 H 2.157429 3.399876 3.871646 4.958944 4.301183 28 H 3.393934 3.871113 3.398452 4.310859 4.958445 29 C 9.443163 8.923385 7.592110 7.402553 9.669828 30 H 10.176871 9.664367 8.362479 8.162792 10.389767 31 H 9.822217 9.183341 7.809131 7.491170 9.861421 32 H 9.628441 9.232044 7.924335 7.848395 10.053588 33 H 7.964745 7.303735 6.009894 5.722152 7.943080 34 H 7.447568 7.241461 6.043410 6.220794 8.165911 26 27 28 29 30 26 H 0.000000 27 H 2.487896 0.000000 28 H 4.289229 2.457776 0.000000 29 C 10.511815 9.386751 7.031250 0.000000 30 H 11.227054 10.105362 7.800304 1.098994 0.000000 31 H 10.902664 9.932482 7.587737 1.099014 1.760442 32 H 10.694620 9.354222 6.930994 1.095810 1.774108 33 H 9.003616 8.256299 6.153962 2.207966 2.578328 34 H 8.488668 6.995175 4.576109 2.708655 3.480592 31 32 33 34 31 H 0.000000 32 H 1.773985 0.000000 33 H 2.580007 3.109040 0.000000 34 H 3.478075 2.394124 3.055977 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3062378 0.2988938 0.2954373 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1445728378 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.004414 -0.009756 -0.002902 Rot= 1.000000 0.000175 0.000150 -0.000371 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941846405 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999859 -0.002548545 -0.001465223 2 6 -0.002695842 0.003790650 0.002861322 3 6 -0.000675821 0.005259082 0.000519356 4 1 0.001132004 -0.005850861 -0.000886583 5 6 0.001276187 0.000515414 -0.001379177 6 1 0.000032982 -0.000130094 0.000075083 7 1 0.000022211 -0.000035304 -0.000035332 8 1 -0.000039336 0.000331216 -0.000205226 9 14 -0.001111186 -0.000267815 0.000864120 10 6 -0.000028437 0.000232016 0.000209930 11 1 -0.000084151 -0.000024974 0.000049005 12 1 0.000070905 0.000039428 0.000009276 13 1 0.000028308 -0.000014933 0.000026053 14 6 0.000067482 -0.000027609 -0.000104543 15 1 0.000041075 -0.000044853 0.000036031 16 1 0.000020783 0.000062183 -0.000018593 17 1 0.000031466 -0.000024839 0.000065656 18 6 0.000031814 0.000005816 -0.000067642 19 6 0.000008181 -0.000011795 0.000042377 20 6 0.000015893 -0.000000815 -0.000010874 21 6 0.000007073 0.000001383 -0.000009207 22 6 -0.000007782 -0.000009076 -0.000012212 23 6 0.000000901 -0.000027509 0.000029446 24 1 0.000007309 0.000001990 -0.000014934 25 1 0.000001428 -0.000002168 -0.000001981 26 1 -0.000000016 0.000001171 -0.000005925 27 1 0.000000115 -0.000000729 -0.000000226 28 1 0.000021665 0.000026214 0.000003470 29 6 0.000055639 -0.000216088 -0.000057227 30 1 -0.000041591 0.000073800 -0.000049479 31 1 0.000040528 -0.000027172 0.000025700 32 1 -0.000003503 -0.000006759 0.000013194 33 1 0.000060250 -0.000209143 -0.000014228 34 1 0.000713607 -0.000859284 -0.000491405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850861 RMS 0.001047605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003762284 RMS 0.000519929 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 33 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00088 0.00113 0.00155 0.00254 0.00265 Eigenvalues --- 0.00294 0.01111 0.01219 0.01975 0.02006 Eigenvalues --- 0.02089 0.02135 0.02144 0.02396 0.02475 Eigenvalues --- 0.02630 0.02651 0.02739 0.02756 0.03014 Eigenvalues --- 0.03157 0.03420 0.03598 0.03976 0.04312 Eigenvalues --- 0.05093 0.05204 0.05350 0.05423 0.05478 Eigenvalues --- 0.07114 0.07132 0.08300 0.08843 0.11832 Eigenvalues --- 0.11971 0.12478 0.12829 0.13184 0.14080 Eigenvalues --- 0.14143 0.14181 0.14441 0.14739 0.15315 Eigenvalues --- 0.15868 0.15894 0.15966 0.15996 0.16021 Eigenvalues --- 0.16078 0.16245 0.16296 0.16601 0.16986 Eigenvalues --- 0.17157 0.18199 0.18843 0.19413 0.19787 Eigenvalues --- 0.19828 0.20274 0.21944 0.22023 0.23426 Eigenvalues --- 0.28497 0.32185 0.32729 0.33572 0.33693 Eigenvalues --- 0.33807 0.33917 0.33970 0.33991 0.34054 Eigenvalues --- 0.34087 0.34132 0.34187 0.34433 0.34526 Eigenvalues --- 0.34640 0.34941 0.35124 0.35128 0.35149 Eigenvalues --- 0.35158 0.35366 0.36296 0.40885 0.41379 Eigenvalues --- 0.42829 0.45597 0.45809 0.46423 0.59725 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.70166797D-04 EMin= 8.82839935D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02590289 RMS(Int)= 0.00061951 Iteration 2 RMS(Cart)= 0.00073042 RMS(Int)= 0.00006046 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00006046 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000289 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000316 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53207 0.00033 0.00000 0.00002 0.00002 2.53209 R2 2.84098 -0.00001 0.00000 -0.00015 -0.00015 2.84083 R3 2.06112 0.00011 0.00000 0.00047 0.00047 2.06159 R4 2.85116 -0.00006 0.00000 0.00264 0.00264 2.85380 R5 2.06419 -0.00003 0.00000 0.00011 0.00011 2.06429 R6 2.08074 -0.00010 0.00000 -0.00106 -0.00106 2.07968 R7 2.90885 -0.00123 0.00000 0.00193 0.00193 2.91078 R8 3.64410 0.00083 0.00000 -0.00054 -0.00054 3.64355 R9 2.07312 0.00005 0.00000 -0.00015 -0.00015 2.07297 R10 2.06988 -0.00001 0.00000 0.00020 0.00020 2.07008 R11 2.07114 -0.00013 0.00000 -0.00025 -0.00025 2.07089 R12 3.57518 0.00011 0.00000 -0.00004 -0.00004 3.57514 R13 3.58076 -0.00002 0.00000 -0.00051 -0.00051 3.58024 R14 3.58431 0.00003 0.00000 0.00035 0.00035 3.58466 R15 2.07191 0.00003 0.00000 -0.00003 -0.00003 2.07188 R16 2.07076 -0.00006 0.00000 -0.00011 -0.00011 2.07065 R17 2.07118 0.00002 0.00000 0.00007 0.00007 2.07125 R18 2.07176 -0.00002 0.00000 -0.00003 -0.00003 2.07173 R19 2.07248 0.00004 0.00000 -0.00006 -0.00006 2.07243 R20 2.07116 -0.00007 0.00000 -0.00009 -0.00009 2.07106 R21 2.66217 0.00003 0.00000 -0.00010 -0.00010 2.66207 R22 2.65814 0.00001 0.00000 0.00014 0.00014 2.65828 R23 2.63625 0.00000 0.00000 0.00016 0.00016 2.63641 R24 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R25 2.63920 -0.00001 0.00000 -0.00014 -0.00014 2.63906 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63633 0.00001 0.00000 0.00012 0.00012 2.63645 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63976 -0.00001 0.00000 -0.00015 -0.00015 2.63961 R30 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R31 2.05503 -0.00001 0.00000 -0.00002 -0.00002 2.05502 R32 2.07680 -0.00003 0.00000 -0.00011 -0.00011 2.07669 R33 2.07684 -0.00004 0.00000 -0.00019 -0.00019 2.07665 R34 2.07078 -0.00001 0.00000 -0.00009 -0.00009 2.07069 A1 2.17601 0.00006 0.00000 -0.00002 -0.00002 2.17599 A2 2.08648 -0.00005 0.00000 -0.00016 -0.00016 2.08632 A3 2.02042 -0.00001 0.00000 0.00018 0.00018 2.02059 A4 2.21942 0.00007 0.00000 -0.00016 -0.00036 2.21906 A5 2.04602 0.00034 0.00000 0.00237 0.00217 2.04819 A6 2.01268 -0.00024 0.00000 0.00129 0.00109 2.01376 A7 1.87497 0.00044 0.00000 0.00232 0.00171 1.87668 A8 2.00937 -0.00073 0.00000 -0.01032 -0.01041 1.99896 A9 1.90416 0.00080 0.00000 0.01250 0.01244 1.91661 A10 1.92403 -0.00214 0.00000 -0.02861 -0.02866 1.89537 A11 1.77815 0.00198 0.00000 0.02957 0.02951 1.80766 A12 1.95734 -0.00003 0.00000 -0.00074 -0.00062 1.95672 A13 1.93630 0.00030 0.00000 -0.00019 -0.00019 1.93611 A14 1.93704 0.00009 0.00000 0.00053 0.00053 1.93757 A15 1.95464 -0.00058 0.00000 -0.00037 -0.00037 1.95427 A16 1.88840 -0.00013 0.00000 -0.00021 -0.00021 1.88819 A17 1.87202 0.00011 0.00000 -0.00016 -0.00016 1.87186 A18 1.87229 0.00021 0.00000 0.00040 0.00040 1.87269 A19 1.92635 0.00032 0.00000 0.00108 0.00108 1.92743 A20 1.90808 -0.00013 0.00000 -0.00094 -0.00094 1.90714 A21 1.89500 -0.00011 0.00000 0.00011 0.00011 1.89511 A22 1.91309 -0.00003 0.00000 0.00015 0.00015 1.91324 A23 1.92110 -0.00011 0.00000 -0.00113 -0.00113 1.91997 A24 1.89989 0.00005 0.00000 0.00072 0.00072 1.90061 A25 1.94126 0.00015 0.00000 -0.00030 -0.00030 1.94096 A26 1.91996 -0.00008 0.00000 -0.00044 -0.00044 1.91951 A27 1.96347 -0.00004 0.00000 0.00067 0.00067 1.96414 A28 1.87902 -0.00003 0.00000 -0.00014 -0.00014 1.87888 A29 1.87966 -0.00005 0.00000 -0.00016 -0.00016 1.87951 A30 1.87726 0.00005 0.00000 0.00036 0.00036 1.87762 A31 1.93261 -0.00009 0.00000 0.00086 0.00086 1.93347 A32 1.95122 0.00010 0.00000 0.00000 0.00000 1.95123 A33 1.94053 -0.00004 0.00000 -0.00193 -0.00193 1.93860 A34 1.87408 -0.00002 0.00000 0.00022 0.00022 1.87430 A35 1.88278 0.00005 0.00000 0.00085 0.00085 1.88363 A36 1.87961 0.00000 0.00000 0.00008 0.00008 1.87969 A37 2.10258 0.00009 0.00000 0.00013 0.00013 2.10271 A38 2.13502 -0.00006 0.00000 0.00004 0.00004 2.13506 A39 2.04559 -0.00002 0.00000 -0.00018 -0.00018 2.04541 A40 2.12303 0.00001 0.00000 0.00012 0.00012 2.12315 A41 2.09210 0.00002 0.00000 0.00003 0.00003 2.09212 A42 2.06805 -0.00003 0.00000 -0.00014 -0.00014 2.06791 A43 2.09366 -0.00001 0.00000 0.00000 0.00000 2.09366 A44 2.09391 0.00000 0.00000 -0.00014 -0.00014 2.09377 A45 2.09561 0.00000 0.00000 0.00014 0.00014 2.09575 A46 2.08739 0.00000 0.00000 -0.00008 -0.00008 2.08732 A47 2.09753 0.00000 0.00000 0.00021 0.00021 2.09774 A48 2.09826 0.00000 0.00000 -0.00013 -0.00013 2.09813 A49 2.09521 0.00001 0.00000 0.00004 0.00004 2.09526 A50 2.09562 0.00000 0.00000 -0.00013 -0.00013 2.09548 A51 2.09235 0.00000 0.00000 0.00009 0.00009 2.09245 A52 2.12148 0.00001 0.00000 0.00009 0.00009 2.12158 A53 2.09063 -0.00002 0.00000 -0.00015 -0.00015 2.09048 A54 2.07107 0.00001 0.00000 0.00005 0.00005 2.07112 A55 1.94587 0.00014 0.00000 0.00039 0.00039 1.94627 A56 1.94569 -0.00008 0.00000 -0.00001 -0.00001 1.94568 A57 1.94570 -0.00002 0.00000 -0.00053 -0.00053 1.94516 A58 1.85768 -0.00003 0.00000 -0.00001 -0.00001 1.85767 A59 1.88259 -0.00005 0.00000 0.00009 0.00009 1.88268 A60 1.88238 0.00003 0.00000 0.00009 0.00009 1.88246 D1 3.08114 0.00101 0.00000 0.02210 0.02210 3.10323 D2 0.05323 -0.00090 0.00000 -0.01715 -0.01715 0.03608 D3 -0.08675 0.00087 0.00000 0.02182 0.02182 -0.06493 D4 -3.11466 -0.00104 0.00000 -0.01743 -0.01743 -3.13208 D5 2.08221 -0.00007 0.00000 -0.00519 -0.00519 2.07702 D6 -2.12755 -0.00006 0.00000 -0.00494 -0.00494 -2.13249 D7 -0.02287 -0.00010 0.00000 -0.00520 -0.00520 -0.02808 D8 -1.03399 0.00006 0.00000 -0.00492 -0.00492 -1.03890 D9 1.03944 0.00007 0.00000 -0.00467 -0.00467 1.03477 D10 -3.13907 0.00004 0.00000 -0.00493 -0.00493 3.13919 D11 2.79252 -0.00376 0.00000 0.00000 0.00000 2.79252 D12 0.64208 -0.00082 0.00000 0.04240 0.04243 0.68451 D13 -1.57608 -0.00090 0.00000 0.04093 0.04098 -1.53510 D14 -0.46089 -0.00185 0.00000 0.03867 0.03865 -0.42224 D15 -2.61133 0.00109 0.00000 0.08107 0.08108 -2.53026 D16 1.45369 0.00102 0.00000 0.07960 0.07963 1.53332 D17 0.96436 -0.00074 0.00000 -0.00181 -0.00171 0.96264 D18 3.06444 -0.00064 0.00000 -0.00186 -0.00176 3.06269 D19 -1.12677 -0.00069 0.00000 -0.00123 -0.00113 -1.12790 D20 -1.15977 0.00087 0.00000 0.02487 0.02475 -1.13502 D21 0.94032 0.00097 0.00000 0.02483 0.02471 0.96503 D22 3.03230 0.00092 0.00000 0.02546 0.02533 3.05763 D23 -3.12791 -0.00026 0.00000 0.00624 0.00626 -3.12164 D24 -1.02782 -0.00016 0.00000 0.00620 0.00622 -1.02160 D25 1.06416 -0.00021 0.00000 0.00682 0.00685 1.07100 D26 1.21554 -0.00067 0.00000 -0.00446 -0.00454 1.21100 D27 -0.89002 -0.00075 0.00000 -0.00472 -0.00480 -0.89482 D28 -2.96051 -0.00067 0.00000 -0.00512 -0.00520 -2.96571 D29 -3.08888 0.00106 0.00000 0.01673 0.01681 -3.07207 D30 1.08874 0.00098 0.00000 0.01647 0.01655 1.10529 D31 -0.98174 0.00105 0.00000 0.01607 0.01615 -0.96559 D32 -1.03185 -0.00033 0.00000 -0.00020 -0.00020 -1.03205 D33 -3.13741 -0.00040 0.00000 -0.00046 -0.00046 -3.13788 D34 1.07529 -0.00033 0.00000 -0.00086 -0.00086 1.07442 D35 -3.07759 0.00000 0.00000 -0.00329 -0.00329 -3.08088 D36 -0.99729 0.00000 0.00000 -0.00393 -0.00393 -1.00122 D37 1.09515 -0.00002 0.00000 -0.00334 -0.00334 1.09181 D38 -0.97503 0.00002 0.00000 -0.00367 -0.00367 -0.97870 D39 1.10527 0.00002 0.00000 -0.00432 -0.00432 1.10095 D40 -3.08548 0.00000 0.00000 -0.00372 -0.00372 -3.08920 D41 1.11413 -0.00001 0.00000 -0.00339 -0.00339 1.11075 D42 -3.08875 0.00000 0.00000 -0.00403 -0.00403 -3.09278 D43 -0.99631 -0.00002 0.00000 -0.00344 -0.00344 -0.99975 D44 -3.12038 0.00016 0.00000 -0.00831 -0.00831 -3.12869 D45 -1.03143 0.00015 0.00000 -0.00745 -0.00745 -1.03889 D46 1.06995 0.00018 0.00000 -0.00868 -0.00868 1.06127 D47 1.04918 -0.00013 0.00000 -0.00915 -0.00915 1.04003 D48 3.13812 -0.00015 0.00000 -0.00829 -0.00829 3.12983 D49 -1.04368 -0.00011 0.00000 -0.00952 -0.00951 -1.05319 D50 -1.05293 -0.00001 0.00000 -0.00830 -0.00830 -1.06123 D51 1.03601 -0.00003 0.00000 -0.00744 -0.00744 1.02857 D52 3.13739 0.00001 0.00000 -0.00867 -0.00867 3.12873 D53 1.08493 -0.00013 0.00000 0.01007 0.01007 1.09501 D54 -2.05424 -0.00013 0.00000 0.01059 0.01059 -2.04364 D55 -3.08788 0.00013 0.00000 0.01078 0.01078 -3.07710 D56 0.05614 0.00013 0.00000 0.01130 0.01130 0.06744 D57 -0.99071 0.00006 0.00000 0.01072 0.01072 -0.97999 D58 2.15330 0.00006 0.00000 0.01124 0.01124 2.16454 D59 -3.13909 -0.00001 0.00000 0.00030 0.00030 -3.13879 D60 0.00440 0.00001 0.00000 0.00050 0.00050 0.00490 D61 0.00020 0.00000 0.00000 -0.00019 -0.00019 0.00000 D62 -3.13949 0.00001 0.00000 0.00000 0.00000 -3.13949 D63 3.14013 0.00001 0.00000 -0.00039 -0.00039 3.13974 D64 -0.00387 0.00000 0.00000 -0.00067 -0.00067 -0.00454 D65 0.00089 0.00000 0.00000 0.00011 0.00011 0.00100 D66 3.14007 0.00000 0.00000 -0.00017 -0.00017 3.13990 D67 -0.00084 0.00000 0.00000 0.00010 0.00010 -0.00074 D68 -3.14106 0.00001 0.00000 0.00033 0.00033 -3.14074 D69 3.13888 -0.00001 0.00000 -0.00009 -0.00009 3.13878 D70 -0.00135 -0.00001 0.00000 0.00013 0.00013 -0.00121 D71 0.00040 0.00000 0.00000 0.00008 0.00008 0.00048 D72 -3.14058 0.00000 0.00000 0.00011 0.00011 -3.14046 D73 3.14062 0.00000 0.00000 -0.00015 -0.00015 3.14047 D74 -0.00036 0.00000 0.00000 -0.00011 -0.00011 -0.00047 D75 0.00066 0.00000 0.00000 -0.00015 -0.00015 0.00051 D76 -3.14056 0.00000 0.00000 -0.00003 -0.00003 -3.14059 D77 -3.14154 -0.00001 0.00000 -0.00019 -0.00019 3.14145 D78 0.00042 0.00000 0.00000 -0.00007 -0.00007 0.00035 D79 -0.00133 0.00000 0.00000 0.00006 0.00006 -0.00127 D80 -3.14054 0.00000 0.00000 0.00034 0.00034 -3.14021 D81 3.13989 0.00000 0.00000 -0.00007 -0.00007 3.13982 D82 0.00068 0.00000 0.00000 0.00021 0.00021 0.00089 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.131674 0.001800 NO RMS Displacement 0.025923 0.001200 NO Predicted change in Energy=-1.895709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607294 -0.221893 0.705640 2 6 0 0.617397 0.316668 0.779703 3 6 0 1.598938 0.196331 1.921065 4 1 0 2.598325 0.431813 1.524942 5 6 0 1.646861 -1.195425 2.579320 6 1 0 1.848862 -1.974649 1.834101 7 1 0 2.430406 -1.241795 3.343450 8 1 0 0.699743 -1.450736 3.067897 9 14 0 1.280508 1.596949 3.207293 10 6 0 -0.359026 1.308108 4.106025 11 1 0 -0.582744 2.129561 4.796852 12 1 0 -1.178538 1.251269 3.380892 13 1 0 -0.362999 0.376684 4.683759 14 6 0 1.230635 3.266878 2.313820 15 1 0 1.063552 4.083916 3.025464 16 1 0 2.170660 3.476266 1.789206 17 1 0 0.422847 3.293813 1.573631 18 6 0 2.710401 1.609529 4.453712 19 6 0 4.025216 1.885429 4.029924 20 6 0 5.095370 1.897806 4.924907 21 6 0 4.875630 1.633111 6.278404 22 6 0 3.583224 1.357006 6.725501 23 6 0 2.518029 1.345628 5.821982 24 1 0 1.519797 1.129009 6.195070 25 1 0 3.403334 1.150779 7.777841 26 1 0 5.706557 1.642795 6.979264 27 1 0 6.099247 2.114976 4.568098 28 1 0 4.223470 2.097742 2.980348 29 6 0 -1.559334 -0.027091 -0.441351 30 1 0 -1.807101 -0.981749 -0.926016 31 1 0 -2.511143 0.407095 -0.104963 32 1 0 -1.137634 0.637534 -1.203673 33 1 0 -0.958520 -0.871703 1.508480 34 1 0 0.929199 0.968976 -0.039176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339926 0.000000 3 C 2.553356 1.510169 0.000000 4 H 3.372623 2.119603 1.100518 0.000000 5 C 3.088633 2.566095 1.540319 2.159839 0.000000 6 H 3.221534 2.806848 2.187049 2.539358 1.096971 7 H 4.150405 3.505511 2.186945 2.477122 1.095440 8 H 2.966254 2.892461 2.199229 3.086959 1.095866 9 Si 3.623569 2.823478 1.928085 2.434027 2.885467 10 C 3.736999 3.605659 3.137471 4.021916 3.552759 11 H 4.718893 4.567757 4.094785 4.868977 4.576475 12 H 3.107008 3.296218 3.310342 4.287279 3.822527 13 H 4.030310 4.025721 3.393258 4.330197 3.307526 14 C 4.258609 3.381319 3.117397 3.245073 4.489531 15 H 5.168491 4.408475 4.076720 4.236148 5.330172 16 H 4.750529 3.662620 3.332000 3.085681 4.766901 17 H 3.764941 3.087323 3.331410 3.595291 4.760554 18 C 5.330033 4.421594 3.105927 3.158681 3.537263 19 C 6.078801 4.963686 3.631413 3.228614 4.153612 20 C 7.403764 6.303567 4.913565 4.465885 5.192502 21 C 8.034874 7.078226 5.638037 5.405982 5.666463 22 C 7.502806 6.725396 5.326084 5.373251 5.239774 23 C 6.196912 5.485958 4.169264 4.393865 4.210789 24 H 6.040140 5.549813 4.375303 4.843490 4.300324 25 H 8.245325 7.578332 6.202309 6.345368 5.967788 26 H 9.093962 8.129743 6.674592 6.393529 6.625416 27 H 8.084382 6.901922 5.562442 4.934601 5.893873 28 H 5.821622 4.584629 3.409635 2.744926 4.200558 29 C 1.503302 2.519386 3.950394 4.622016 4.557318 30 H 2.163150 3.236287 4.592912 5.235755 4.925737 31 H 2.162717 3.252472 4.587153 5.363196 5.202157 32 H 2.159942 2.667746 4.177017 4.630880 5.042240 33 H 1.090947 2.104010 2.802055 3.788215 2.835402 34 H 2.081761 1.092378 2.210899 2.349680 3.472203 6 7 8 9 10 6 H 0.000000 7 H 1.775782 0.000000 8 H 1.765562 1.764873 0.000000 9 Si 3.868462 3.065823 3.105657 0.000000 10 C 4.562116 3.855445 3.132080 1.891882 0.000000 11 H 5.615615 4.749472 4.177629 2.506407 1.096392 12 H 4.686605 4.386485 3.305562 2.489285 1.095741 13 H 4.306001 3.495570 2.660807 2.523908 1.096058 14 C 5.299617 4.777837 4.806908 1.894584 3.094479 15 H 6.224329 5.507504 5.546759 2.503026 3.300977 16 H 5.460590 4.974258 5.298490 2.516977 4.058062 17 H 5.464252 5.266336 4.981992 2.506747 3.311702 18 C 4.522272 3.072642 3.915157 1.896922 3.103728 19 C 4.945539 3.576898 4.807729 2.879820 4.422744 20 C 5.923581 4.411365 5.829473 4.194507 5.546958 21 C 6.475268 4.781021 6.103729 4.728418 5.676837 22 C 6.167150 4.418260 5.438377 4.211634 4.733432 23 C 5.232133 3.584069 4.325598 2.903655 3.350128 24 H 5.362744 3.818593 4.136035 3.033651 2.815344 25 H 6.892947 5.131746 6.021699 5.059186 5.259500 26 H 7.378375 5.680948 7.066606 5.815477 6.720031 27 H 6.501196 5.121335 6.642255 5.033924 6.524863 28 H 4.851496 3.807812 5.001601 2.993882 4.784344 29 C 4.537231 5.631896 4.409651 4.900491 4.888981 30 H 4.687234 6.020999 4.738729 5.767777 5.715051 31 H 5.333134 6.247343 4.881431 5.173337 4.814131 32 H 4.997072 6.077756 5.097366 5.120987 5.408216 33 H 3.033795 3.871550 2.348808 3.740782 3.443575 34 H 3.608306 4.310835 3.944814 3.325257 4.353990 11 12 13 14 15 11 H 0.000000 12 H 1.769550 0.000000 13 H 1.770214 1.768464 0.000000 14 C 3.278305 3.317445 4.063189 0.000000 15 H 3.109278 3.630039 4.304481 1.096314 0.000000 16 H 4.294273 4.324489 4.940169 1.096681 1.767275 17 H 3.571533 3.162691 4.335907 1.095959 1.772734 18 C 3.351564 4.050079 3.319430 3.084746 3.297665 19 C 4.677720 5.282277 4.686175 3.558524 3.822791 20 C 5.684284 6.493375 5.671486 4.860896 4.964123 21 C 5.677615 6.722673 5.618250 5.627887 5.578530 22 C 4.655300 5.819963 4.549991 5.352123 5.241666 23 C 3.358606 4.430850 3.245724 4.201879 4.175432 24 H 2.716026 3.900713 2.528829 4.440518 4.357297 25 H 5.072783 6.351127 4.935365 6.249322 6.054994 26 H 6.674966 7.778567 6.611497 6.666175 6.568797 27 H 6.685921 7.424392 6.692956 5.487443 5.622692 28 H 5.138132 5.482577 5.186458 3.281494 3.732560 29 C 5.748360 4.048303 5.278353 5.121048 5.983203 30 H 6.628010 4.891924 5.949819 6.146154 7.036747 31 H 5.541967 3.826180 5.248553 5.294315 6.008080 32 H 6.208087 4.625644 5.943901 4.989480 5.882888 33 H 4.467905 2.839251 3.463453 4.750666 5.563108 34 H 5.198086 4.027296 4.932211 3.302698 4.371833 16 17 18 19 20 16 H 0.000000 17 H 1.770484 0.000000 18 C 3.297820 4.045317 0.000000 19 C 3.315261 4.581919 1.408706 0.000000 20 C 4.569254 5.917124 2.448102 1.395127 0.000000 21 C 5.555806 6.687309 2.831656 2.417133 1.396532 22 C 5.554602 6.346729 2.446756 2.782216 2.412714 23 C 4.574228 5.121884 1.406703 2.403012 2.784300 24 H 5.034369 5.219902 2.163507 3.396638 3.871573 25 H 6.541492 7.208892 3.426432 3.869538 3.400038 26 H 6.542238 7.737204 3.918733 3.403584 2.158463 27 H 5.000914 6.525182 3.428241 2.154978 1.087311 28 H 2.744663 4.225420 2.167610 1.089033 2.140443 29 C 5.582271 4.360917 6.698568 7.405217 8.762822 30 H 6.562691 5.431513 7.487591 8.173002 9.495749 31 H 5.909904 4.445122 7.035047 7.874436 9.240176 32 H 5.287772 4.147811 6.910728 7.456728 8.831654 33 H 5.364271 4.389070 5.319011 6.228730 7.482763 34 H 3.342262 2.874440 4.875350 5.194496 6.546895 21 22 23 24 25 21 C 0.000000 22 C 1.395150 0.000000 23 C 2.418522 1.396824 0.000000 24 H 3.394507 2.142678 1.087467 0.000000 25 H 2.156063 1.087340 2.155717 2.460355 0.000000 26 H 1.087078 2.157456 3.405044 4.290442 2.486894 27 H 2.157447 3.399894 3.871594 4.958883 4.301170 28 H 3.393873 3.871018 3.398395 4.310769 4.958357 29 C 9.450934 8.928908 7.598591 7.406734 9.673188 30 H 10.168582 9.647336 8.346191 8.138391 10.365974 31 H 9.839457 9.203200 7.829565 7.513991 9.882950 32 H 9.650492 9.256130 7.951421 7.876858 10.077271 33 H 7.941258 7.267179 5.967348 5.666483 7.900701 34 H 7.478451 7.277038 6.084359 6.264204 8.201229 26 27 28 29 30 26 H 0.000000 27 H 2.488148 0.000000 28 H 4.289272 2.457598 0.000000 29 C 10.518899 9.398771 7.047252 0.000000 30 H 11.217698 10.113621 7.817335 1.098936 0.000000 31 H 10.919882 9.944505 7.598187 1.098915 1.760310 32 H 10.715128 9.373826 6.955550 1.095761 1.774079 33 H 8.981950 8.251884 6.151180 2.208210 2.580498 34 H 8.516789 7.019237 4.609107 2.710478 3.475507 31 32 33 34 31 H 0.000000 32 H 1.773920 0.000000 33 H 2.578597 3.108963 0.000000 34 H 3.486544 2.395350 3.057257 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3051804 0.2984942 0.2952199 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8179836270 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003424 0.011934 0.000482 Rot= 0.999999 -0.000868 -0.000327 -0.000428 Ang= -0.12 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942039391 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000993633 -0.002123207 -0.001048650 2 6 -0.001474990 0.002803797 0.001561308 3 6 -0.000037494 0.001997555 0.000237066 4 1 0.000398081 -0.002618211 -0.000630592 5 6 0.000041561 0.000077128 -0.000128619 6 1 0.000006672 0.000001532 0.000007571 7 1 0.000018001 -0.000005029 0.000014991 8 1 -0.000030528 -0.000014938 -0.000009629 9 14 0.000046680 -0.000051255 0.000022585 10 6 -0.000050904 -0.000012346 0.000010274 11 1 0.000005304 0.000016250 -0.000004499 12 1 -0.000047606 0.000040771 0.000060949 13 1 0.000022324 -0.000000540 -0.000026124 14 6 0.000022672 -0.000018855 0.000022900 15 1 -0.000011355 0.000003533 -0.000003082 16 1 -0.000004334 0.000003113 -0.000008375 17 1 -0.000002079 0.000029335 0.000000778 18 6 -0.000003245 -0.000009455 0.000004184 19 6 0.000070653 0.000013159 0.000013387 20 6 -0.000033771 0.000005603 -0.000077419 21 6 -0.000055254 -0.000016446 0.000050425 22 6 0.000064343 -0.000007355 0.000021249 23 6 -0.000038914 0.000015512 -0.000041880 24 1 0.000006166 -0.000003373 0.000010975 25 1 -0.000007533 -0.000003049 -0.000004769 26 1 0.000010991 0.000002708 -0.000014703 27 1 0.000006386 -0.000006871 0.000008388 28 1 -0.000002099 -0.000000930 0.000004610 29 6 0.000020705 -0.000009799 0.000003155 30 1 -0.000002055 0.000003703 -0.000000143 31 1 -0.000004459 0.000000417 0.000008924 32 1 -0.000018122 -0.000009458 -0.000020257 33 1 0.000070041 0.000003871 -0.000049657 34 1 0.000020531 -0.000106869 0.000004681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803797 RMS 0.000547925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002130393 RMS 0.000258407 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 33 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.90D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.1467D+00 4.8317D-01 Trust test= 1.02D+00 RLast= 1.61D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00113 0.00156 0.00254 0.00265 Eigenvalues --- 0.00293 0.01100 0.01219 0.01963 0.02006 Eigenvalues --- 0.02089 0.02135 0.02144 0.02396 0.02476 Eigenvalues --- 0.02635 0.02651 0.02739 0.02754 0.03025 Eigenvalues --- 0.03179 0.03399 0.03607 0.03971 0.04281 Eigenvalues --- 0.05094 0.05206 0.05351 0.05421 0.05479 Eigenvalues --- 0.07118 0.07130 0.08293 0.08837 0.11838 Eigenvalues --- 0.11971 0.12479 0.12811 0.13187 0.14078 Eigenvalues --- 0.14142 0.14184 0.14443 0.14760 0.15321 Eigenvalues --- 0.15872 0.15899 0.15968 0.15998 0.16022 Eigenvalues --- 0.16080 0.16252 0.16318 0.16590 0.16990 Eigenvalues --- 0.17151 0.18204 0.18844 0.19409 0.19786 Eigenvalues --- 0.19827 0.20243 0.21944 0.22023 0.23426 Eigenvalues --- 0.28455 0.32185 0.32717 0.33573 0.33693 Eigenvalues --- 0.33810 0.33917 0.33970 0.33991 0.34054 Eigenvalues --- 0.34087 0.34135 0.34187 0.34433 0.34527 Eigenvalues --- 0.34640 0.34941 0.35124 0.35128 0.35149 Eigenvalues --- 0.35158 0.35355 0.36300 0.40884 0.41379 Eigenvalues --- 0.42829 0.45597 0.45811 0.46423 0.59737 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.43364487D-06 EMin= 8.81067759D-04 Quartic linear search produced a step of 0.04797. Iteration 1 RMS(Cart)= 0.00556328 RMS(Int)= 0.00002063 Iteration 2 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53209 -0.00005 0.00000 -0.00016 -0.00016 2.53193 R2 2.84083 0.00000 -0.00001 -0.00007 -0.00008 2.84075 R3 2.06159 -0.00006 0.00002 -0.00021 -0.00019 2.06141 R4 2.85380 -0.00005 0.00013 0.00006 0.00019 2.85400 R5 2.06429 -0.00006 0.00001 -0.00018 -0.00018 2.06412 R6 2.07968 0.00003 -0.00005 0.00018 0.00013 2.07981 R7 2.91078 -0.00010 0.00009 -0.00027 -0.00018 2.91060 R8 3.64355 0.00005 -0.00003 -0.00024 -0.00026 3.64329 R9 2.07297 -0.00001 -0.00001 -0.00003 -0.00004 2.07293 R10 2.07008 0.00002 0.00001 0.00006 0.00007 2.07015 R11 2.07089 0.00003 -0.00001 0.00007 0.00006 2.07095 R12 3.57514 0.00007 0.00000 0.00034 0.00034 3.57548 R13 3.58024 0.00001 -0.00002 0.00010 0.00007 3.58032 R14 3.58466 -0.00001 0.00002 0.00005 0.00007 3.58473 R15 2.07188 0.00001 0.00000 0.00005 0.00005 2.07193 R16 2.07065 -0.00001 -0.00001 -0.00006 -0.00007 2.07058 R17 2.07125 -0.00001 0.00000 -0.00001 0.00000 2.07125 R18 2.07173 0.00000 0.00000 0.00001 0.00000 2.07174 R19 2.07243 0.00000 0.00000 -0.00001 -0.00001 2.07242 R20 2.07106 0.00000 0.00000 0.00003 0.00003 2.07109 R21 2.66207 0.00003 0.00000 0.00006 0.00006 2.66213 R22 2.65828 -0.00001 0.00001 -0.00001 0.00000 2.65828 R23 2.63641 -0.00005 0.00001 -0.00009 -0.00009 2.63632 R24 2.05797 -0.00001 0.00000 -0.00002 -0.00002 2.05795 R25 2.63906 0.00004 -0.00001 0.00007 0.00006 2.63912 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63645 -0.00004 0.00001 -0.00007 -0.00006 2.63639 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63961 0.00002 -0.00001 0.00005 0.00004 2.63966 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05477 R31 2.05502 0.00000 0.00000 0.00001 0.00001 2.05503 R32 2.07669 0.00000 -0.00001 0.00000 0.00000 2.07669 R33 2.07665 0.00000 -0.00001 0.00003 0.00002 2.07667 R34 2.07069 0.00000 0.00000 0.00003 0.00003 2.07071 A1 2.17599 0.00008 0.00000 0.00042 0.00042 2.17641 A2 2.08632 -0.00008 -0.00001 -0.00039 -0.00040 2.08592 A3 2.02059 0.00000 0.00001 -0.00005 -0.00004 2.02055 A4 2.21906 -0.00007 -0.00002 -0.00034 -0.00036 2.21870 A5 2.04819 0.00011 0.00010 0.00015 0.00025 2.04843 A6 2.01376 0.00002 0.00005 0.00027 0.00031 2.01408 A7 1.87668 0.00002 0.00008 -0.00071 -0.00066 1.87603 A8 1.99896 -0.00031 -0.00050 -0.00011 -0.00062 1.99834 A9 1.91661 0.00038 0.00060 0.00112 0.00172 1.91832 A10 1.89537 -0.00070 -0.00137 0.00003 -0.00135 1.89402 A11 1.80766 0.00072 0.00142 -0.00142 -0.00001 1.80765 A12 1.95672 -0.00002 -0.00003 0.00087 0.00084 1.95757 A13 1.93611 0.00000 -0.00001 -0.00010 -0.00011 1.93600 A14 1.93757 0.00001 0.00003 0.00013 0.00016 1.93772 A15 1.95427 0.00000 -0.00002 0.00009 0.00007 1.95434 A16 1.88819 -0.00001 -0.00001 -0.00011 -0.00012 1.88808 A17 1.87186 -0.00001 -0.00001 -0.00009 -0.00010 1.87175 A18 1.87269 0.00001 0.00002 0.00007 0.00009 1.87278 A19 1.92743 0.00007 0.00005 0.00189 0.00194 1.92937 A20 1.90714 0.00000 -0.00004 -0.00014 -0.00019 1.90695 A21 1.89511 -0.00003 0.00001 -0.00051 -0.00051 1.89460 A22 1.91324 -0.00003 0.00001 -0.00021 -0.00020 1.91303 A23 1.91997 -0.00002 -0.00005 -0.00079 -0.00084 1.91913 A24 1.90061 0.00001 0.00003 -0.00026 -0.00022 1.90039 A25 1.94096 -0.00003 -0.00001 -0.00099 -0.00101 1.93995 A26 1.91951 0.00011 -0.00002 0.00179 0.00177 1.92128 A27 1.96414 -0.00005 0.00003 -0.00048 -0.00045 1.96370 A28 1.87888 -0.00005 -0.00001 -0.00043 -0.00044 1.87844 A29 1.87951 0.00003 -0.00001 0.00007 0.00006 1.87957 A30 1.87762 -0.00001 0.00002 0.00004 0.00006 1.87767 A31 1.93347 0.00000 0.00004 -0.00003 0.00001 1.93348 A32 1.95123 0.00000 0.00000 -0.00005 -0.00005 1.95118 A33 1.93860 0.00003 -0.00009 0.00034 0.00024 1.93884 A34 1.87430 0.00000 0.00001 0.00004 0.00005 1.87434 A35 1.88363 -0.00002 0.00004 -0.00024 -0.00020 1.88343 A36 1.87969 -0.00002 0.00000 -0.00007 -0.00007 1.87962 A37 2.10271 0.00003 0.00001 0.00009 0.00010 2.10280 A38 2.13506 -0.00003 0.00000 -0.00011 -0.00010 2.13496 A39 2.04541 0.00001 -0.00001 0.00002 0.00001 2.04542 A40 2.12315 -0.00001 0.00001 -0.00004 -0.00003 2.12312 A41 2.09212 0.00000 0.00000 0.00003 0.00003 2.09215 A42 2.06791 0.00001 -0.00001 0.00001 0.00000 2.06791 A43 2.09366 0.00001 0.00000 0.00002 0.00002 2.09368 A44 2.09377 0.00001 -0.00001 0.00005 0.00004 2.09382 A45 2.09575 -0.00002 0.00001 -0.00007 -0.00007 2.09569 A46 2.08732 0.00001 0.00000 0.00003 0.00003 2.08734 A47 2.09774 -0.00002 0.00001 -0.00011 -0.00010 2.09763 A48 2.09813 0.00001 -0.00001 0.00008 0.00008 2.09821 A49 2.09526 -0.00001 0.00000 -0.00004 -0.00004 2.09522 A50 2.09548 0.00002 -0.00001 0.00008 0.00008 2.09556 A51 2.09245 0.00000 0.00000 -0.00004 -0.00004 2.09241 A52 2.12158 0.00000 0.00000 0.00001 0.00001 2.12159 A53 2.09048 0.00001 -0.00001 0.00011 0.00010 2.09058 A54 2.07112 -0.00001 0.00000 -0.00012 -0.00011 2.07101 A55 1.94627 -0.00001 0.00002 -0.00015 -0.00013 1.94614 A56 1.94568 -0.00001 0.00000 -0.00004 -0.00004 1.94564 A57 1.94516 0.00004 -0.00003 0.00038 0.00035 1.94551 A58 1.85767 0.00000 0.00000 -0.00006 -0.00006 1.85761 A59 1.88268 -0.00002 0.00000 -0.00013 -0.00012 1.88256 A60 1.88246 0.00000 0.00000 -0.00002 -0.00002 1.88245 D1 3.10323 0.00057 0.00106 0.00134 0.00240 3.10564 D2 0.03608 -0.00055 -0.00082 -0.00022 -0.00105 0.03503 D3 -0.06493 0.00054 0.00105 0.00048 0.00152 -0.06340 D4 -3.13208 -0.00058 -0.00084 -0.00109 -0.00192 -3.13401 D5 2.07702 -0.00001 -0.00025 0.00077 0.00052 2.07754 D6 -2.13249 -0.00002 -0.00024 0.00056 0.00032 -2.13217 D7 -0.02808 -0.00001 -0.00025 0.00077 0.00052 -0.02755 D8 -1.03890 0.00002 -0.00024 0.00160 0.00137 -1.03753 D9 1.03477 0.00001 -0.00022 0.00140 0.00118 1.03595 D10 3.13919 0.00002 -0.00024 0.00161 0.00137 3.14056 D11 2.79252 -0.00213 0.00000 0.00000 0.00000 2.79252 D12 0.68451 -0.00105 0.00204 0.00055 0.00259 0.68710 D13 -1.53510 -0.00109 0.00197 -0.00148 0.00048 -1.53461 D14 -0.42224 -0.00103 0.00185 0.00153 0.00339 -0.41886 D15 -2.53026 0.00005 0.00389 0.00209 0.00597 -2.52428 D16 1.53332 0.00001 0.00382 0.00005 0.00387 1.53719 D17 0.96264 -0.00030 -0.00008 0.00177 0.00169 0.96434 D18 3.06269 -0.00031 -0.00008 0.00166 0.00158 3.06426 D19 -1.12790 -0.00030 -0.00005 0.00190 0.00185 -1.12605 D20 -1.13502 0.00038 0.00119 0.00273 0.00391 -1.13110 D21 0.96503 0.00038 0.00119 0.00262 0.00380 0.96883 D22 3.05763 0.00039 0.00122 0.00286 0.00407 3.06170 D23 -3.12164 -0.00006 0.00030 0.00397 0.00427 -3.11737 D24 -1.02160 -0.00007 0.00030 0.00385 0.00415 -1.01745 D25 1.07100 -0.00006 0.00033 0.00409 0.00442 1.07542 D26 1.21100 -0.00023 -0.00022 -0.00214 -0.00236 1.20864 D27 -0.89482 -0.00024 -0.00023 -0.00297 -0.00320 -0.89802 D28 -2.96571 -0.00023 -0.00025 -0.00228 -0.00253 -2.96824 D29 -3.07207 0.00032 0.00081 -0.00319 -0.00238 -3.07445 D30 1.10529 0.00031 0.00079 -0.00402 -0.00322 1.10208 D31 -0.96559 0.00032 0.00077 -0.00333 -0.00255 -0.96814 D32 -1.03205 -0.00010 -0.00001 -0.00357 -0.00358 -1.03563 D33 -3.13788 -0.00011 -0.00002 -0.00440 -0.00442 3.14089 D34 1.07442 -0.00010 -0.00004 -0.00371 -0.00375 1.07067 D35 -3.08088 -0.00003 -0.00016 -0.01190 -0.01206 -3.09294 D36 -1.00122 -0.00003 -0.00019 -0.01191 -0.01210 -1.01333 D37 1.09181 -0.00001 -0.00016 -0.01095 -0.01111 1.08070 D38 -0.97870 0.00000 -0.00018 -0.01103 -0.01120 -0.98990 D39 1.10095 -0.00001 -0.00021 -0.01104 -0.01124 1.08971 D40 -3.08920 0.00002 -0.00018 -0.01007 -0.01025 -3.09945 D41 1.11075 -0.00002 -0.00016 -0.01196 -0.01212 1.09863 D42 -3.09278 -0.00003 -0.00019 -0.01197 -0.01216 -3.10495 D43 -0.99975 0.00000 -0.00016 -0.01100 -0.01116 -1.01092 D44 -3.12869 0.00003 -0.00040 -0.00005 -0.00045 -3.12914 D45 -1.03889 0.00004 -0.00036 -0.00006 -0.00041 -1.03930 D46 1.06127 0.00004 -0.00042 0.00005 -0.00036 1.06091 D47 1.04003 -0.00004 -0.00044 -0.00215 -0.00259 1.03744 D48 3.12983 -0.00003 -0.00040 -0.00216 -0.00255 3.12728 D49 -1.05319 -0.00003 -0.00046 -0.00205 -0.00250 -1.05570 D50 -1.06123 0.00000 -0.00040 -0.00090 -0.00130 -1.06253 D51 1.02857 0.00000 -0.00036 -0.00091 -0.00127 1.02731 D52 3.12873 0.00000 -0.00042 -0.00080 -0.00121 3.12751 D53 1.09501 -0.00002 0.00048 0.00062 0.00111 1.09611 D54 -2.04364 -0.00003 0.00051 0.00073 0.00124 -2.04240 D55 -3.07710 0.00003 0.00052 0.00213 0.00265 -3.07445 D56 0.06744 0.00003 0.00054 0.00224 0.00278 0.07022 D57 -0.97999 -0.00001 0.00051 0.00124 0.00175 -0.97824 D58 2.16454 -0.00001 0.00054 0.00135 0.00189 2.16643 D59 -3.13879 0.00000 0.00001 0.00014 0.00016 -3.13864 D60 0.00490 0.00000 0.00002 0.00009 0.00011 0.00501 D61 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00003 D62 -3.13949 0.00000 0.00000 -0.00002 -0.00002 -3.13951 D63 3.13974 0.00000 -0.00002 -0.00017 -0.00019 3.13955 D64 -0.00454 0.00000 -0.00003 -0.00002 -0.00005 -0.00459 D65 0.00100 0.00000 0.00001 -0.00007 -0.00006 0.00094 D66 3.13990 0.00000 -0.00001 0.00008 0.00008 3.13998 D67 -0.00074 0.00000 0.00000 -0.00003 -0.00003 -0.00077 D68 -3.14074 0.00000 0.00002 -0.00009 -0.00007 -3.14081 D69 3.13878 0.00000 0.00000 0.00002 0.00002 3.13880 D70 -0.00121 0.00000 0.00001 -0.00003 -0.00003 -0.00124 D71 0.00048 0.00000 0.00000 0.00005 0.00006 0.00053 D72 -3.14046 0.00000 0.00001 -0.00001 0.00000 -3.14047 D73 3.14047 0.00000 -0.00001 0.00011 0.00010 3.14057 D74 -0.00047 0.00000 -0.00001 0.00005 0.00004 -0.00043 D75 0.00051 0.00000 -0.00001 -0.00008 -0.00009 0.00042 D76 -3.14059 0.00000 0.00000 -0.00005 -0.00005 -3.14064 D77 3.14145 0.00000 -0.00001 -0.00002 -0.00003 3.14142 D78 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D79 -0.00127 0.00000 0.00000 0.00009 0.00009 -0.00118 D80 -3.14021 0.00000 0.00002 -0.00006 -0.00005 -3.14025 D81 3.13982 0.00000 0.00000 0.00006 0.00005 3.13988 D82 0.00089 0.00000 0.00001 -0.00009 -0.00008 0.00081 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.036867 0.001800 NO RMS Displacement 0.005562 0.001200 NO Predicted change in Energy=-2.099836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608165 -0.223545 0.706603 2 6 0 0.615628 0.317061 0.779045 3 6 0 1.597864 0.199599 1.920241 4 1 0 2.596526 0.436163 1.522741 5 6 0 1.650001 -1.192485 2.577261 6 1 0 1.856037 -1.970168 1.831570 7 1 0 2.432626 -1.236822 3.342505 8 1 0 0.703062 -1.451924 3.064081 9 14 0 1.279846 1.599615 3.207018 10 6 0 -0.359767 1.314273 4.107098 11 1 0 -0.574506 2.130933 4.806446 12 1 0 -1.182733 1.270778 3.385015 13 1 0 -0.368654 0.377509 4.676075 14 6 0 1.232788 3.270069 2.314289 15 1 0 1.065522 4.086921 3.026106 16 1 0 2.173728 3.478753 1.791046 17 1 0 0.426036 3.298425 1.573004 18 6 0 2.709618 1.609760 4.453655 19 6 0 4.024628 1.886002 4.030601 20 6 0 5.094560 1.896397 4.925806 21 6 0 4.874461 1.629349 6.278815 22 6 0 3.581925 1.352829 6.725178 23 6 0 2.516889 1.343481 5.821412 24 1 0 1.518559 1.126434 6.194005 25 1 0 3.401713 1.144729 7.777091 26 1 0 5.705325 1.637514 6.979766 27 1 0 6.098614 2.113810 4.569639 28 1 0 4.223184 2.100108 2.981458 29 6 0 -1.560580 -0.034656 -0.441015 30 1 0 -1.807104 -0.991672 -0.921643 31 1 0 -2.512966 0.399509 -0.106202 32 1 0 -1.140144 0.627349 -1.206328 33 1 0 -0.957922 -0.871528 1.511425 34 1 0 0.927276 0.966058 -0.042394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339840 0.000000 3 C 2.553142 1.510269 0.000000 4 H 3.372142 2.119251 1.100588 0.000000 5 C 3.088288 2.565587 1.540224 2.158800 0.000000 6 H 3.223125 2.806749 2.186871 2.536558 1.096950 7 H 4.149834 3.505333 2.187000 2.477354 1.095475 8 H 2.964108 2.891080 2.199221 3.086391 1.095899 9 Si 3.624993 2.825098 1.927945 2.433937 2.886074 10 C 3.740315 3.608567 3.139611 4.023635 3.558567 11 H 4.727940 4.574550 4.096269 4.869333 4.578515 12 H 3.120421 3.306774 3.320348 4.295049 3.839858 13 H 4.021858 4.019864 3.390202 4.328885 3.308303 14 C 4.263696 3.384984 3.117104 3.243046 4.489722 15 H 5.173147 4.411750 4.076469 4.234633 5.330591 16 H 4.756255 3.667168 3.331840 3.083520 4.765804 17 H 3.771538 3.091092 3.331138 3.592505 4.761816 18 C 5.330018 4.422513 3.105275 3.159173 3.534999 19 C 6.079632 4.965428 3.631357 3.229686 4.150678 20 C 7.403844 6.304820 4.913188 4.466912 5.188626 21 C 8.033801 7.078646 5.637148 5.406748 5.662278 22 C 7.501004 6.725194 5.324834 5.373699 5.236045 23 C 6.195386 5.485781 4.167998 4.394103 4.207984 24 H 6.037962 5.549068 4.373828 4.843469 4.298313 25 H 8.242760 7.577595 6.200793 6.345651 5.963999 26 H 9.092650 8.130040 6.673651 6.394294 6.620921 27 H 8.084997 6.903626 5.562397 4.935860 5.889933 28 H 5.823767 4.587411 3.410340 2.746376 4.198310 29 C 1.503262 2.519550 3.950465 4.621638 4.556137 30 H 2.163020 3.236472 4.592302 5.235043 4.922827 31 H 2.162663 3.252470 4.587522 5.362994 5.202471 32 H 2.160168 2.668468 4.177930 4.631098 5.041057 33 H 1.090849 2.103612 2.801159 3.787385 2.835539 34 H 2.081762 1.092284 2.211127 2.348793 3.470480 6 7 8 9 10 6 H 0.000000 7 H 1.775719 0.000000 8 H 1.765506 1.764987 0.000000 9 Si 3.868747 3.064740 3.108859 0.000000 10 C 4.568957 3.858775 3.141550 1.892061 0.000000 11 H 5.619293 4.746340 4.183884 2.505812 1.096419 12 H 4.706490 4.400078 3.327512 2.490806 1.095705 13 H 4.307209 3.497377 2.663443 2.523732 1.096057 14 C 5.299201 4.775867 4.810407 1.894623 3.094435 15 H 6.224160 5.505572 5.550823 2.503070 3.299631 16 H 5.458325 4.970986 5.300477 2.516974 4.058036 17 H 5.465330 5.265549 4.986569 2.506980 3.313001 18 C 4.518829 3.068291 3.915494 1.896959 3.102988 19 C 4.940503 3.572111 4.807153 2.879954 4.422176 20 C 5.917149 4.405655 5.827738 4.194562 5.546064 21 C 6.468802 4.774873 6.101584 4.728433 5.675629 22 C 6.161851 4.412444 5.436739 4.211641 4.732099 23 C 5.228369 3.579112 4.325175 2.903608 3.348862 24 H 5.360380 3.814649 4.136350 3.033641 2.813996 25 H 6.887737 5.126057 6.019783 5.059131 5.257977 26 H 7.371316 5.674683 7.063983 5.815490 6.718783 27 H 6.494256 5.115864 6.640267 5.034050 6.524100 28 H 4.846934 3.804150 5.001501 2.994095 4.784144 29 C 4.536972 5.630801 4.406634 4.903774 4.893556 30 H 4.685748 6.018169 4.732733 5.769737 5.718426 31 H 5.334652 6.247403 4.880711 5.177172 4.819228 32 H 4.995300 6.077146 5.094819 5.126332 5.414180 33 H 3.037741 3.870673 2.346587 3.740213 3.445727 34 H 3.604963 4.310023 3.942981 3.329320 4.358442 11 12 13 14 15 11 H 0.000000 12 H 1.769257 0.000000 13 H 1.770273 1.768471 0.000000 14 C 3.282497 3.313361 4.063195 0.000000 15 H 3.112104 3.621343 4.305694 1.096317 0.000000 16 H 4.296748 4.322235 4.940122 1.096676 1.767303 17 H 3.580401 3.159568 4.335012 1.095973 1.772618 18 C 3.343883 4.050592 3.323202 3.084564 3.298071 19 C 4.670542 5.283171 4.689682 3.557490 3.822220 20 C 5.675171 6.493831 5.675922 4.860069 4.963910 21 C 5.666630 6.722518 5.623712 5.627717 5.579228 22 C 4.643587 5.819398 4.556001 5.352587 5.243155 23 C 3.347680 4.430409 3.251347 4.202447 4.176921 24 H 2.704674 3.899774 2.535069 4.441737 4.359509 25 H 5.060400 6.350068 4.941719 6.250080 6.056908 26 H 6.663562 7.778308 6.617237 6.665995 6.569535 27 H 6.677342 7.425096 6.697136 5.486328 5.622071 28 H 5.133163 5.484030 5.188839 3.279693 3.730985 29 C 5.761767 4.060225 5.270216 5.129894 5.992056 30 H 6.639349 4.904674 5.939549 6.154237 7.044772 31 H 5.557838 3.836304 5.241062 5.303731 6.017802 32 H 6.223678 4.636405 5.938037 5.000952 5.894668 33 H 4.474253 2.854883 3.452874 4.753591 5.565502 34 H 5.208026 4.036350 4.928466 3.309948 4.378880 16 17 18 19 20 16 H 0.000000 17 H 1.770448 0.000000 18 C 3.296937 4.045304 0.000000 19 C 3.313351 4.580894 1.408736 0.000000 20 C 4.567475 5.916255 2.448068 1.395082 0.000000 21 C 5.554666 6.687223 2.831632 2.417137 1.396564 22 C 5.554118 6.347431 2.446784 2.782267 2.412732 23 C 4.573947 5.122738 1.406701 2.403042 2.784279 24 H 5.034749 5.221571 2.163572 3.396711 3.871557 25 H 6.541280 7.209976 3.426438 3.869586 3.400083 26 H 6.541036 7.737092 3.918708 3.403537 2.158427 27 H 4.998838 6.523900 3.428238 2.154965 1.087312 28 H 2.741899 4.223510 2.167645 1.089021 2.140393 29 C 5.592065 4.371767 6.700484 7.408024 8.764851 30 H 6.571940 5.441977 7.487459 8.174033 9.495607 31 H 5.920000 4.456589 7.037925 7.878004 9.243172 32 H 5.300614 4.160800 6.915288 7.462205 8.836576 33 H 5.367529 4.394046 5.316423 6.227040 7.480103 34 H 3.350937 2.881091 4.879093 5.198959 6.550938 21 22 23 24 25 21 C 0.000000 22 C 1.395118 0.000000 23 C 2.418488 1.396847 0.000000 24 H 3.394436 2.142634 1.087474 0.000000 25 H 2.156079 1.087337 2.155712 2.460236 0.000000 26 H 1.087076 2.157473 3.405049 4.290412 2.487005 27 H 2.157437 3.399877 3.871575 4.958869 4.301179 28 H 3.393867 3.871057 3.398421 4.310858 4.958392 29 C 9.451707 8.928874 7.598882 7.406262 9.672257 30 H 10.166595 9.644283 8.343779 8.135039 10.361657 31 H 9.841495 9.204579 7.831164 7.514933 9.883576 32 H 9.654369 9.259215 7.954613 7.879259 10.079582 33 H 7.937197 7.262314 5.962933 5.661393 7.894953 34 H 7.481838 7.279889 6.087162 6.266419 8.203603 26 27 28 29 30 26 H 0.000000 27 H 2.488020 0.000000 28 H 4.289196 2.457589 0.000000 29 C 10.519387 9.401373 7.051415 0.000000 30 H 11.215233 10.114276 7.820337 1.098935 0.000000 31 H 10.921717 9.947946 7.602723 1.098926 1.760275 32 H 10.718816 9.379285 6.962174 1.095775 1.774009 33 H 8.977578 8.249826 6.151055 2.208069 2.579799 34 H 8.520054 7.023597 4.614407 2.711044 3.476006 31 32 33 34 31 H 0.000000 32 H 1.773930 0.000000 33 H 2.578839 3.109022 0.000000 34 H 3.487164 2.396601 3.056968 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3040079 0.2985112 0.2951716 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7472684416 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000619 0.000817 -0.000245 Rot= 1.000000 -0.000022 0.000019 0.000045 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942041434 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988061 -0.002119461 -0.001067104 2 6 -0.001425182 0.002704968 0.001511310 3 6 0.000071681 0.001946708 0.000135219 4 1 0.000371360 -0.002505577 -0.000576602 5 6 -0.000010355 0.000007650 -0.000007936 6 1 -0.000006216 -0.000004027 -0.000005224 7 1 0.000000321 -0.000002948 0.000002934 8 1 -0.000010477 -0.000005071 0.000005552 9 14 0.000018987 -0.000007034 -0.000013679 10 6 -0.000004792 -0.000016404 -0.000004498 11 1 0.000000534 0.000002942 0.000002998 12 1 -0.000002776 -0.000001513 -0.000001488 13 1 0.000001822 0.000006868 -0.000001620 14 6 0.000004427 -0.000018891 0.000014710 15 1 -0.000001279 0.000003345 0.000000674 16 1 -0.000002340 0.000005617 -0.000005283 17 1 -0.000003339 0.000010938 -0.000001923 18 6 -0.000004250 -0.000001414 0.000008438 19 6 0.000033519 0.000000500 0.000009762 20 6 -0.000014435 0.000001267 -0.000037559 21 6 -0.000026131 -0.000013036 0.000028856 22 6 0.000041890 -0.000001938 0.000009854 23 6 -0.000021853 0.000004777 -0.000031076 24 1 0.000007832 -0.000002739 0.000002466 25 1 -0.000002308 -0.000002432 -0.000001936 26 1 0.000007162 0.000000954 -0.000006938 27 1 0.000003967 -0.000002542 0.000005690 28 1 -0.000005980 -0.000000368 -0.000001376 29 6 -0.000007252 0.000014129 -0.000008493 30 1 0.000000655 -0.000000757 0.000004290 31 1 -0.000002876 0.000001542 0.000003703 32 1 -0.000002412 -0.000003995 0.000005651 33 1 0.000002741 0.000001371 0.000019074 34 1 -0.000000705 -0.000003432 0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704968 RMS 0.000531478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002024133 RMS 0.000243978 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 33 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.04D-06 DEPred=-2.10D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 1.1467D+00 1.1799D-01 Trust test= 9.73D-01 RLast= 3.93D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00087 0.00115 0.00161 0.00254 0.00266 Eigenvalues --- 0.00294 0.01046 0.01218 0.01951 0.02007 Eigenvalues --- 0.02089 0.02135 0.02144 0.02396 0.02482 Eigenvalues --- 0.02643 0.02697 0.02735 0.02777 0.03024 Eigenvalues --- 0.03202 0.03436 0.03611 0.04024 0.04274 Eigenvalues --- 0.05095 0.05212 0.05353 0.05422 0.05481 Eigenvalues --- 0.07114 0.07130 0.08320 0.08888 0.11842 Eigenvalues --- 0.11974 0.12467 0.12782 0.13160 0.14089 Eigenvalues --- 0.14101 0.14183 0.14433 0.14756 0.15323 Eigenvalues --- 0.15859 0.15882 0.15971 0.15992 0.16020 Eigenvalues --- 0.16081 0.16213 0.16292 0.16578 0.17006 Eigenvalues --- 0.17195 0.18214 0.18872 0.19332 0.19735 Eigenvalues --- 0.19863 0.20031 0.21939 0.22022 0.23427 Eigenvalues --- 0.28514 0.32189 0.32589 0.33572 0.33690 Eigenvalues --- 0.33800 0.33917 0.33971 0.33990 0.34055 Eigenvalues --- 0.34082 0.34116 0.34188 0.34433 0.34525 Eigenvalues --- 0.34642 0.34939 0.35124 0.35128 0.35147 Eigenvalues --- 0.35158 0.35309 0.36375 0.40855 0.41380 Eigenvalues --- 0.42744 0.45596 0.45787 0.46425 0.59747 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.66363656D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96693 0.03307 Iteration 1 RMS(Cart)= 0.00106298 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53193 0.00001 0.00001 0.00000 0.00001 2.53194 R2 2.84075 0.00000 0.00000 0.00001 0.00001 2.84077 R3 2.06141 0.00001 0.00001 0.00001 0.00002 2.06142 R4 2.85400 -0.00002 -0.00001 0.00004 0.00003 2.85403 R5 2.06412 0.00000 0.00001 -0.00003 -0.00003 2.06409 R6 2.07981 0.00001 0.00000 0.00001 0.00001 2.07982 R7 2.91060 0.00000 0.00001 0.00000 0.00001 2.91061 R8 3.64329 -0.00003 0.00001 -0.00017 -0.00017 3.64312 R9 2.07293 0.00000 0.00000 0.00001 0.00001 2.07294 R10 2.07015 0.00000 0.00000 0.00003 0.00002 2.07017 R11 2.07095 0.00001 0.00000 0.00004 0.00003 2.07098 R12 3.57548 0.00000 -0.00001 0.00007 0.00006 3.57554 R13 3.58032 0.00000 0.00000 -0.00001 -0.00002 3.58030 R14 3.58473 0.00000 0.00000 0.00000 0.00000 3.58473 R15 2.07193 0.00000 0.00000 0.00001 0.00000 2.07194 R16 2.07058 0.00000 0.00000 0.00001 0.00001 2.07059 R17 2.07125 -0.00001 0.00000 -0.00002 -0.00002 2.07123 R18 2.07174 0.00000 0.00000 0.00001 0.00001 2.07174 R19 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R20 2.07109 0.00000 0.00000 0.00002 0.00002 2.07111 R21 2.66213 0.00001 0.00000 0.00003 0.00003 2.66216 R22 2.65828 -0.00001 0.00000 -0.00003 -0.00003 2.65825 R23 2.63632 -0.00002 0.00000 -0.00005 -0.00005 2.63627 R24 2.05795 0.00000 0.00000 0.00000 0.00000 2.05795 R25 2.63912 0.00002 0.00000 0.00005 0.00005 2.63918 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63639 -0.00002 0.00000 -0.00006 -0.00006 2.63633 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63966 0.00002 0.00000 0.00006 0.00005 2.63971 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05503 0.00000 0.00000 -0.00001 -0.00001 2.05501 R32 2.07669 0.00000 0.00000 0.00000 0.00000 2.07668 R33 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R34 2.07071 -0.00001 0.00000 -0.00002 -0.00002 2.07070 A1 2.17641 0.00001 -0.00001 0.00011 0.00009 2.17650 A2 2.08592 -0.00002 0.00001 -0.00012 -0.00011 2.08581 A3 2.02055 0.00001 0.00000 0.00002 0.00002 2.02057 A4 2.21870 -0.00005 0.00001 -0.00030 -0.00029 2.21841 A5 2.04843 0.00009 -0.00001 0.00016 0.00015 2.04858 A6 2.01408 0.00002 -0.00001 0.00017 0.00016 2.01424 A7 1.87603 0.00003 0.00002 0.00006 0.00008 1.87611 A8 1.99834 -0.00023 0.00002 -0.00021 -0.00019 1.99815 A9 1.91832 0.00026 -0.00006 0.00001 -0.00005 1.91827 A10 1.89402 -0.00067 0.00004 -0.00002 0.00003 1.89404 A11 1.80765 0.00072 0.00000 0.00026 0.00026 1.80791 A12 1.95757 -0.00004 -0.00003 -0.00005 -0.00008 1.95749 A13 1.93600 0.00000 0.00000 -0.00001 0.00000 1.93600 A14 1.93772 0.00000 -0.00001 0.00005 0.00005 1.93777 A15 1.95434 0.00000 0.00000 0.00003 0.00002 1.95437 A16 1.88808 0.00000 0.00000 -0.00001 0.00000 1.88808 A17 1.87175 0.00000 0.00000 -0.00004 -0.00004 1.87172 A18 1.87278 0.00000 0.00000 -0.00003 -0.00003 1.87275 A19 1.92937 -0.00002 -0.00006 -0.00023 -0.00030 1.92907 A20 1.90695 0.00001 0.00001 0.00017 0.00017 1.90712 A21 1.89460 0.00000 0.00002 0.00014 0.00016 1.89476 A22 1.91303 0.00000 0.00001 -0.00008 -0.00008 1.91296 A23 1.91913 0.00001 0.00003 0.00001 0.00004 1.91917 A24 1.90039 0.00000 0.00001 0.00000 0.00001 1.90040 A25 1.93995 0.00000 0.00003 -0.00001 0.00002 1.93997 A26 1.92128 0.00000 -0.00006 0.00004 -0.00002 1.92126 A27 1.96370 0.00000 0.00001 -0.00003 -0.00002 1.96368 A28 1.87844 0.00000 0.00001 0.00001 0.00003 1.87847 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.87767 0.00000 0.00000 0.00000 -0.00001 1.87767 A31 1.93348 0.00000 0.00000 -0.00008 -0.00008 1.93340 A32 1.95118 0.00001 0.00000 0.00018 0.00018 1.95136 A33 1.93884 0.00001 -0.00001 0.00004 0.00003 1.93888 A34 1.87434 0.00000 0.00000 0.00001 0.00001 1.87435 A35 1.88343 -0.00001 0.00001 -0.00008 -0.00007 1.88336 A36 1.87962 -0.00001 0.00000 -0.00008 -0.00008 1.87955 A37 2.10280 0.00001 0.00000 0.00008 0.00008 2.10289 A38 2.13496 -0.00001 0.00000 -0.00009 -0.00009 2.13487 A39 2.04542 0.00000 0.00000 0.00001 0.00001 2.04543 A40 2.12312 0.00000 0.00000 -0.00002 -0.00002 2.12310 A41 2.09215 0.00000 0.00000 -0.00003 -0.00003 2.09212 A42 2.06791 0.00001 0.00000 0.00006 0.00006 2.06797 A43 2.09368 0.00000 0.00000 0.00002 0.00002 2.09370 A44 2.09382 0.00001 0.00000 0.00006 0.00006 2.09388 A45 2.09569 -0.00001 0.00000 -0.00008 -0.00008 2.09561 A46 2.08734 0.00000 0.00000 0.00001 0.00001 2.08735 A47 2.09763 -0.00001 0.00000 -0.00007 -0.00007 2.09757 A48 2.09821 0.00001 0.00000 0.00006 0.00006 2.09827 A49 2.09522 0.00000 0.00000 -0.00002 -0.00002 2.09520 A50 2.09556 0.00001 0.00000 0.00005 0.00005 2.09561 A51 2.09241 0.00000 0.00000 -0.00003 -0.00003 2.09238 A52 2.12159 0.00000 0.00000 0.00001 0.00001 2.12160 A53 2.09058 0.00000 0.00000 0.00003 0.00003 2.09061 A54 2.07101 -0.00001 0.00000 -0.00005 -0.00004 2.07097 A55 1.94614 -0.00001 0.00000 -0.00008 -0.00008 1.94606 A56 1.94564 0.00000 0.00000 0.00000 0.00000 1.94565 A57 1.94551 0.00000 -0.00001 0.00003 0.00002 1.94553 A58 1.85761 0.00000 0.00000 0.00001 0.00002 1.85762 A59 1.88256 0.00000 0.00000 0.00000 0.00001 1.88256 A60 1.88245 0.00000 0.00000 0.00004 0.00004 1.88249 D1 3.10564 0.00052 -0.00008 0.00036 0.00028 3.10591 D2 0.03503 -0.00052 0.00003 -0.00011 -0.00008 0.03496 D3 -0.06340 0.00052 -0.00005 0.00042 0.00037 -0.06303 D4 -3.13401 -0.00051 0.00006 -0.00005 0.00002 -3.13399 D5 2.07754 0.00000 -0.00002 0.00015 0.00013 2.07767 D6 -2.13217 0.00000 -0.00001 0.00011 0.00010 -2.13207 D7 -0.02755 0.00000 -0.00002 0.00018 0.00016 -0.02739 D8 -1.03753 0.00000 -0.00005 0.00009 0.00004 -1.03749 D9 1.03595 0.00000 -0.00004 0.00005 0.00001 1.03596 D10 3.14056 0.00000 -0.00005 0.00012 0.00007 3.14063 D11 2.79252 -0.00202 0.00000 0.00000 0.00000 2.79252 D12 0.68710 -0.00105 -0.00009 0.00011 0.00002 0.68712 D13 -1.53461 -0.00104 -0.00002 0.00034 0.00032 -1.53429 D14 -0.41886 -0.00100 -0.00011 0.00046 0.00035 -0.41851 D15 -2.52428 -0.00003 -0.00020 0.00057 0.00037 -2.52391 D16 1.53719 -0.00001 -0.00013 0.00080 0.00067 1.53786 D17 0.96434 -0.00025 -0.00006 -0.00005 -0.00011 0.96423 D18 3.06426 -0.00024 -0.00005 -0.00003 -0.00008 3.06418 D19 -1.12605 -0.00024 -0.00006 -0.00001 -0.00008 -1.12613 D20 -1.13110 0.00035 -0.00013 0.00002 -0.00011 -1.13122 D21 0.96883 0.00035 -0.00013 0.00004 -0.00009 0.96874 D22 3.06170 0.00035 -0.00013 0.00005 -0.00008 3.06162 D23 -3.11737 -0.00011 -0.00014 -0.00026 -0.00040 -3.11778 D24 -1.01745 -0.00011 -0.00014 -0.00024 -0.00038 -1.01783 D25 1.07542 -0.00011 -0.00015 -0.00022 -0.00037 1.07505 D26 1.20864 -0.00022 0.00008 -0.00029 -0.00021 1.20843 D27 -0.89802 -0.00021 0.00011 -0.00015 -0.00004 -0.89807 D28 -2.96824 -0.00022 0.00008 -0.00033 -0.00025 -2.96849 D29 -3.07445 0.00030 0.00008 -0.00008 0.00000 -3.07445 D30 1.10208 0.00030 0.00011 0.00006 0.00017 1.10224 D31 -0.96814 0.00030 0.00008 -0.00012 -0.00004 -0.96818 D32 -1.03563 -0.00009 0.00012 0.00003 0.00015 -1.03549 D33 3.14089 -0.00008 0.00015 0.00017 0.00031 3.14120 D34 1.07067 -0.00009 0.00012 -0.00002 0.00011 1.07078 D35 -3.09294 0.00000 0.00040 0.00002 0.00042 -3.09252 D36 -1.01333 0.00000 0.00040 0.00005 0.00045 -1.01287 D37 1.08070 0.00000 0.00037 0.00005 0.00042 1.08112 D38 -0.98990 0.00000 0.00037 0.00003 0.00040 -0.98950 D39 1.08971 0.00000 0.00037 0.00006 0.00043 1.09014 D40 -3.09945 0.00000 0.00034 0.00006 0.00039 -3.09905 D41 1.09863 0.00000 0.00040 -0.00002 0.00039 1.09901 D42 -3.10495 0.00000 0.00040 0.00002 0.00042 -3.10453 D43 -1.01092 0.00000 0.00037 0.00001 0.00038 -1.01054 D44 -3.12914 -0.00001 0.00001 0.00043 0.00044 -3.12869 D45 -1.03930 -0.00001 0.00001 0.00051 0.00052 -1.03878 D46 1.06091 -0.00001 0.00001 0.00056 0.00057 1.06148 D47 1.03744 0.00001 0.00009 0.00066 0.00075 1.03819 D48 3.12728 0.00001 0.00008 0.00074 0.00082 3.12810 D49 -1.05570 0.00001 0.00008 0.00079 0.00087 -1.05482 D50 -1.06253 0.00000 0.00004 0.00070 0.00074 -1.06179 D51 1.02731 0.00000 0.00004 0.00078 0.00082 1.02812 D52 3.12751 0.00000 0.00004 0.00083 0.00087 3.12838 D53 1.09611 0.00001 -0.00004 0.00137 0.00134 1.09745 D54 -2.04240 0.00001 -0.00004 0.00144 0.00140 -2.04100 D55 -3.07445 0.00000 -0.00009 0.00118 0.00109 -3.07335 D56 0.07022 0.00000 -0.00009 0.00125 0.00116 0.07138 D57 -0.97824 0.00000 -0.00006 0.00109 0.00103 -0.97721 D58 2.16643 0.00000 -0.00006 0.00116 0.00109 2.16752 D59 -3.13864 0.00000 -0.00001 0.00004 0.00004 -3.13860 D60 0.00501 0.00000 0.00000 0.00009 0.00009 0.00510 D61 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D62 -3.13951 0.00000 0.00000 0.00003 0.00003 -3.13948 D63 3.13955 0.00000 0.00001 -0.00009 -0.00008 3.13947 D64 -0.00459 0.00000 0.00000 -0.00005 -0.00005 -0.00464 D65 0.00094 0.00000 0.00000 -0.00002 -0.00002 0.00092 D66 3.13998 0.00000 0.00000 0.00001 0.00001 3.13999 D67 -0.00077 0.00000 0.00000 0.00002 0.00002 -0.00074 D68 -3.14081 0.00000 0.00000 0.00005 0.00006 -3.14075 D69 3.13880 0.00000 0.00000 -0.00002 -0.00002 3.13878 D70 -0.00124 0.00000 0.00000 0.00001 0.00001 -0.00123 D71 0.00053 0.00000 0.00000 0.00002 0.00002 0.00055 D72 -3.14047 0.00000 0.00000 0.00006 0.00006 -3.14041 D73 3.14057 0.00000 0.00000 -0.00001 -0.00001 3.14056 D74 -0.00043 0.00000 0.00000 0.00003 0.00002 -0.00040 D75 0.00042 0.00000 0.00000 -0.00006 -0.00006 0.00036 D76 -3.14064 0.00000 0.00000 0.00001 0.00001 -3.14063 D77 3.14142 0.00000 0.00000 -0.00010 -0.00010 3.14132 D78 0.00036 0.00000 0.00000 -0.00003 -0.00003 0.00033 D79 -0.00118 0.00000 0.00000 0.00007 0.00006 -0.00112 D80 -3.14025 0.00000 0.00000 0.00003 0.00003 -3.14022 D81 3.13988 0.00000 0.00000 0.00000 -0.00001 3.13987 D82 0.00081 0.00000 0.00000 -0.00004 -0.00004 0.00077 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004576 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-6.490652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608267 -0.223273 0.707177 2 6 0 0.615701 0.317040 0.778910 3 6 0 1.598070 0.199572 1.920015 4 1 0 2.596806 0.435605 1.522375 5 6 0 1.649581 -1.192424 2.577279 6 1 0 1.855058 -1.970354 1.831682 7 1 0 2.432306 -1.237084 3.342419 8 1 0 0.702578 -1.451307 3.064311 9 14 0 1.280348 1.599755 3.206552 10 6 0 -0.359507 1.314470 4.106275 11 1 0 -0.574584 2.131325 4.805295 12 1 0 -1.182247 1.270581 3.383950 13 1 0 -0.368401 0.377901 4.675551 14 6 0 1.233427 3.270232 2.313879 15 1 0 1.066762 4.087070 3.025859 16 1 0 2.174089 3.478754 1.790074 17 1 0 0.426258 3.298948 1.573045 18 6 0 2.709882 1.609862 4.453462 19 6 0 4.024833 1.887342 4.030980 20 6 0 5.094491 1.897664 4.926474 21 6 0 4.874217 1.629265 6.279216 22 6 0 3.581788 1.351459 6.724994 23 6 0 2.516977 1.342246 5.820917 24 1 0 1.518714 1.124204 6.193086 25 1 0 3.401399 1.142307 7.776667 26 1 0 5.704932 1.637437 6.980346 27 1 0 6.098515 2.116091 4.570842 28 1 0 4.223473 2.102529 2.982076 29 6 0 -1.561039 -0.034994 -0.440252 30 1 0 -1.808008 -0.992359 -0.919955 31 1 0 -2.513171 0.399737 -0.105445 32 1 0 -1.140663 0.626210 -1.206277 33 1 0 -0.957918 -0.870516 1.512652 34 1 0 0.927475 0.965335 -0.043018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339845 0.000000 3 C 2.552978 1.510287 0.000000 4 H 3.372116 2.119333 1.100592 0.000000 5 C 3.087784 2.565447 1.540228 2.158828 0.000000 6 H 3.222542 2.806512 2.186876 2.536631 1.096955 7 H 4.149385 3.505272 2.187045 2.477400 1.095488 8 H 2.963522 2.890961 2.199254 3.086439 1.095917 9 Si 3.624524 2.824987 1.927858 2.434083 2.885928 10 C 3.739038 3.607944 3.139242 4.023523 3.557918 11 H 4.726504 4.573859 4.095966 4.869368 4.578021 12 H 3.118680 3.305766 3.319688 4.294635 3.838796 13 H 4.020813 4.019449 3.389953 4.328776 3.307705 14 C 4.263556 3.385123 3.117218 3.243516 4.489751 15 H 5.173110 4.411956 4.076496 4.234938 5.330475 16 H 4.755962 3.667077 3.331924 3.084008 4.765994 17 H 3.771738 3.091652 3.331615 3.593407 4.762082 18 C 5.329648 4.422591 3.105382 3.159579 3.535125 19 C 6.080130 4.966285 3.632344 3.231084 4.152112 20 C 7.404208 6.305570 4.913987 4.468102 5.189872 21 C 8.033502 7.078860 5.637358 5.407307 5.662557 22 C 7.500031 6.724850 5.324454 5.373660 5.235294 23 C 6.194219 5.485228 4.167389 4.393841 4.206913 24 H 6.036137 5.547995 4.372686 4.842726 4.296272 25 H 8.241354 7.576924 6.200090 6.345311 5.962673 26 H 9.092380 8.130284 6.673884 6.394865 6.621253 27 H 8.085880 6.904822 5.563626 4.937525 5.891823 28 H 5.824966 4.588891 3.412031 2.748710 4.200654 29 C 1.503268 2.519619 3.950424 4.621801 4.555569 30 H 2.162968 3.236516 4.592112 5.235116 4.921950 31 H 2.162673 3.252501 4.587467 5.363110 5.201969 32 H 2.160179 2.668589 4.178083 4.631474 5.040653 33 H 1.090857 2.103555 2.800733 3.787098 2.834802 34 H 2.081847 1.092270 2.211241 2.348986 3.470348 6 7 8 9 10 6 H 0.000000 7 H 1.775732 0.000000 8 H 1.765502 1.764991 0.000000 9 Si 3.868622 3.064820 3.108541 0.000000 10 C 4.568166 3.858513 3.140579 1.892093 0.000000 11 H 5.618657 4.746322 4.182992 2.505857 1.096421 12 H 4.705148 4.399443 3.326170 2.490822 1.095710 13 H 4.306467 3.497052 2.662534 2.523739 1.096045 14 C 5.299310 4.776098 4.810185 1.894614 3.094371 15 H 6.224135 5.505592 5.550471 2.502999 3.299827 16 H 5.458598 4.971477 5.300427 2.517106 4.058082 17 H 5.465702 5.265975 4.986496 2.507004 3.312527 18 C 4.519115 3.068642 3.915324 1.896959 3.103054 19 C 4.942333 3.573836 4.808161 2.880033 4.422250 20 C 5.918887 4.407165 5.828564 4.194588 5.546074 21 C 6.469400 4.775318 6.101485 4.728429 5.675618 22 C 6.161213 4.411766 5.435618 4.211617 4.732110 23 C 5.227375 3.578137 4.323755 2.903527 3.348870 24 H 5.358289 3.812694 4.133832 3.033539 2.814018 25 H 6.886412 5.124763 6.018037 5.059058 5.257930 26 H 7.372003 5.675163 7.063938 5.815487 6.718780 27 H 6.496842 5.117997 6.641694 5.034146 6.524145 28 H 4.849862 3.806723 5.003320 2.994187 4.784199 29 C 4.536190 5.630313 4.405890 4.903576 4.892407 30 H 4.684660 6.017307 4.731601 5.769320 5.716870 31 H 5.333968 6.246974 4.880036 5.176886 4.818049 32 H 4.994566 6.076891 5.094265 5.126611 5.413605 33 H 3.037147 3.869888 2.345679 3.739166 3.443710 34 H 3.604606 4.310029 3.942871 3.329671 4.358308 11 12 13 14 15 11 H 0.000000 12 H 1.769281 0.000000 13 H 1.770266 1.768461 0.000000 14 C 3.282250 3.313478 4.063118 0.000000 15 H 3.112129 3.621999 4.305707 1.096320 0.000000 16 H 4.296781 4.322205 4.940195 1.096676 1.767311 17 H 3.579451 3.159262 4.334690 1.095984 1.772583 18 C 3.344163 4.050633 3.323082 3.084569 3.297644 19 C 4.670517 5.283249 4.689818 3.557073 3.820897 20 C 5.675182 6.493847 5.675899 4.859775 4.962705 21 C 5.666917 6.722498 5.623406 5.627791 5.578697 22 C 4.644228 5.819376 4.555439 5.352983 5.243331 23 C 3.348415 4.430373 3.250728 4.202851 4.177264 24 H 2.705948 3.899726 2.533986 4.442418 4.360524 25 H 5.061190 6.349978 4.940914 6.250618 6.057420 26 H 6.663864 7.778295 6.616939 6.666055 6.568964 27 H 6.677233 7.425166 6.697258 5.485891 5.620522 28 H 5.132865 5.484108 5.189171 3.278779 3.728960 29 C 5.760365 4.058637 5.269185 5.130185 5.992552 30 H 6.637562 4.902660 5.937993 6.154485 7.045165 31 H 5.556248 3.834789 5.240080 5.303760 6.018090 32 H 6.222927 4.635421 5.937503 5.001865 5.895867 33 H 4.472079 2.852433 3.451087 4.752868 5.564780 34 H 5.207864 4.035865 4.928414 3.310758 4.379798 16 17 18 19 20 16 H 0.000000 17 H 1.770408 0.000000 18 C 3.297494 4.045337 0.000000 19 C 3.313534 4.580809 1.408753 0.000000 20 C 4.567888 5.916204 2.448046 1.395057 0.000000 21 C 5.555511 6.687318 2.831626 2.417152 1.396592 22 C 5.555217 6.347650 2.446804 2.782296 2.412734 23 C 4.574925 5.122910 1.406685 2.403047 2.784258 24 H 5.035866 5.221853 2.163571 3.396722 3.871528 25 H 6.542520 7.210234 3.426440 3.869615 3.400106 26 H 6.541882 7.737177 3.918703 3.403520 2.158413 27 H 4.999064 6.523835 3.428247 2.154978 1.087312 28 H 2.741320 4.223224 2.167638 1.089019 2.140403 29 C 5.592134 4.372401 6.700354 7.408729 8.765443 30 H 6.572077 5.442638 7.487088 8.174746 9.496181 31 H 5.919776 4.456792 7.037635 7.878355 9.243403 32 H 5.301199 4.162139 6.915700 7.463355 8.837668 33 H 5.366803 4.393634 5.315392 6.227003 7.479883 34 H 3.351349 2.882468 4.879623 5.200114 6.552031 21 22 23 24 25 21 C 0.000000 22 C 1.395087 0.000000 23 C 2.418470 1.396875 0.000000 24 H 3.394394 2.142626 1.087466 0.000000 25 H 2.156080 1.087336 2.155721 2.460195 0.000000 26 H 1.087077 2.157482 3.405065 4.290409 2.487075 27 H 2.157416 3.399845 3.871554 4.958840 4.301163 28 H 3.393904 3.871085 3.398408 4.310850 4.958420 29 C 9.451642 8.928139 7.597976 7.404715 9.671069 30 H 10.166273 9.643061 8.342376 8.132790 10.359824 31 H 9.841196 9.203760 7.830229 7.513484 9.882370 32 H 9.654922 9.259189 7.954401 7.878506 10.079185 33 H 7.936173 7.260483 5.960902 5.658540 7.892590 34 H 7.482528 7.280141 6.087225 6.266083 8.203602 26 27 28 29 30 26 H 0.000000 27 H 2.487916 0.000000 28 H 4.289195 2.457671 0.000000 29 C 10.519346 9.402499 7.052794 0.000000 30 H 11.214939 10.115553 7.821952 1.098934 0.000000 31 H 10.921426 9.948601 7.603594 1.098928 1.760287 32 H 10.719401 9.380861 6.963890 1.095765 1.774005 33 H 8.976585 8.250187 6.151830 2.208096 2.579744 34 H 8.520766 7.025069 4.616059 2.711301 3.476270 31 32 33 34 31 H 0.000000 32 H 1.773950 0.000000 33 H 2.578874 3.109045 0.000000 34 H 3.487383 2.396951 3.056987 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3041312 0.2984993 0.2951942 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7592915387 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000187 0.000151 -0.000132 Rot= 1.000000 -0.000010 0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942041503 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981347 -0.002103731 -0.001070133 2 6 -0.001426587 0.002671656 0.001518372 3 6 0.000076280 0.001937625 0.000112907 4 1 0.000363287 -0.002502238 -0.000572022 5 6 -0.000002471 -0.000006748 0.000006586 6 1 -0.000004532 -0.000000118 -0.000003078 7 1 -0.000003159 0.000000228 -0.000002306 8 1 0.000002141 0.000000572 -0.000000856 9 14 0.000001432 0.000003259 -0.000000259 10 6 0.000002948 -0.000001434 -0.000002684 11 1 0.000000772 0.000000568 0.000002933 12 1 0.000001526 0.000001731 0.000002402 13 1 -0.000000197 0.000000798 0.000002851 14 6 -0.000003049 -0.000007976 0.000004695 15 1 0.000001457 0.000003371 0.000000631 16 1 0.000001752 0.000002036 0.000000003 17 1 0.000000264 0.000003317 0.000001611 18 6 -0.000003368 -0.000002455 0.000003585 19 6 0.000012856 0.000000534 0.000002276 20 6 -0.000003281 -0.000000725 -0.000012505 21 6 -0.000006305 -0.000005436 0.000008045 22 6 0.000013966 0.000000117 0.000002073 23 6 -0.000004533 -0.000000764 -0.000010951 24 1 0.000001980 -0.000001563 0.000001262 25 1 0.000000397 -0.000002567 -0.000001395 26 1 0.000003780 -0.000002494 -0.000003731 27 1 0.000001815 -0.000002544 -0.000000317 28 1 -0.000001636 -0.000000752 -0.000001319 29 6 -0.000002773 0.000006884 0.000002852 30 1 -0.000002546 0.000001207 0.000001009 31 1 -0.000001145 0.000001665 0.000000848 32 1 -0.000001414 0.000001067 0.000002707 33 1 0.000000690 0.000001529 0.000004063 34 1 -0.000001695 0.000003381 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671656 RMS 0.000528659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002019058 RMS 0.000243197 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 33 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.89D-08 DEPred=-6.49D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.16D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00085 0.00115 0.00160 0.00253 0.00262 Eigenvalues --- 0.00294 0.01083 0.01218 0.01969 0.02009 Eigenvalues --- 0.02088 0.02135 0.02144 0.02396 0.02488 Eigenvalues --- 0.02643 0.02698 0.02735 0.02806 0.03016 Eigenvalues --- 0.03259 0.03422 0.03585 0.04070 0.04256 Eigenvalues --- 0.05083 0.05215 0.05353 0.05412 0.05449 Eigenvalues --- 0.07108 0.07135 0.08366 0.08881 0.11842 Eigenvalues --- 0.11972 0.12523 0.12653 0.13029 0.14080 Eigenvalues --- 0.14106 0.14166 0.14456 0.14731 0.15221 Eigenvalues --- 0.15378 0.15876 0.15971 0.15980 0.16019 Eigenvalues --- 0.16059 0.16112 0.16274 0.16596 0.16997 Eigenvalues --- 0.17322 0.18449 0.18986 0.19029 0.19543 Eigenvalues --- 0.19827 0.19994 0.21931 0.22022 0.23430 Eigenvalues --- 0.28391 0.32124 0.32314 0.33574 0.33690 Eigenvalues --- 0.33815 0.33918 0.33979 0.33992 0.34049 Eigenvalues --- 0.34058 0.34101 0.34188 0.34424 0.34625 Eigenvalues --- 0.34628 0.34935 0.35122 0.35125 0.35134 Eigenvalues --- 0.35159 0.35219 0.36101 0.40550 0.41378 Eigenvalues --- 0.42308 0.45588 0.45684 0.46425 0.59733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.31187393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06806 -0.06494 -0.00311 Iteration 1 RMS(Cart)= 0.00035608 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.00000 0.00000 0.00001 0.00001 2.53195 R2 2.84077 0.00000 0.00000 -0.00001 -0.00001 2.84076 R3 2.06142 0.00000 0.00000 0.00000 0.00000 2.06142 R4 2.85403 -0.00001 0.00000 -0.00004 -0.00003 2.85400 R5 2.06409 0.00000 0.00000 0.00001 0.00000 2.06410 R6 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R7 2.91061 0.00001 0.00000 0.00002 0.00002 2.91063 R8 3.64312 0.00000 -0.00001 0.00002 0.00001 3.64313 R9 2.07294 0.00000 0.00000 0.00000 0.00000 2.07295 R10 2.07017 0.00000 0.00000 -0.00001 -0.00001 2.07016 R11 2.07098 0.00000 0.00000 -0.00001 0.00000 2.07098 R12 3.57554 0.00000 0.00001 -0.00001 -0.00001 3.57553 R13 3.58030 0.00000 0.00000 -0.00001 -0.00001 3.58029 R14 3.58473 0.00000 0.00000 -0.00001 0.00000 3.58473 R15 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R16 2.07059 0.00000 0.00000 -0.00001 -0.00001 2.07059 R17 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R18 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R19 2.07242 0.00000 0.00000 0.00001 0.00001 2.07242 R20 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R21 2.66216 0.00001 0.00000 0.00001 0.00001 2.66217 R22 2.65825 -0.00001 0.00000 -0.00001 -0.00001 2.65824 R23 2.63627 -0.00001 0.00000 -0.00001 -0.00001 2.63626 R24 2.05795 0.00000 0.00000 0.00000 0.00000 2.05795 R25 2.63918 0.00001 0.00000 0.00001 0.00002 2.63919 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R27 2.63633 -0.00001 0.00000 -0.00001 -0.00002 2.63632 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63971 0.00001 0.00000 0.00001 0.00002 2.63973 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R32 2.07668 0.00000 0.00000 0.00000 0.00000 2.07669 R33 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R34 2.07070 0.00000 0.00000 0.00000 0.00000 2.07069 A1 2.17650 0.00000 0.00001 -0.00001 0.00000 2.17650 A2 2.08581 0.00000 -0.00001 -0.00001 -0.00002 2.08579 A3 2.02057 0.00000 0.00000 0.00002 0.00003 2.02060 A4 2.21841 0.00001 -0.00002 -0.00002 -0.00004 2.21836 A5 2.04858 0.00006 0.00001 0.00001 0.00002 2.04860 A6 2.01424 -0.00001 0.00001 0.00001 0.00002 2.01426 A7 1.87611 0.00002 0.00000 0.00002 0.00002 1.87613 A8 1.99815 -0.00022 -0.00001 -0.00001 -0.00002 1.99813 A9 1.91827 0.00026 0.00000 0.00003 0.00003 1.91830 A10 1.89404 -0.00067 0.00000 0.00006 0.00006 1.89410 A11 1.80791 0.00072 0.00002 -0.00010 -0.00008 1.80783 A12 1.95749 -0.00004 0.00000 -0.00001 -0.00001 1.95748 A13 1.93600 0.00000 0.00000 0.00000 0.00000 1.93599 A14 1.93777 0.00000 0.00000 0.00000 0.00000 1.93777 A15 1.95437 0.00000 0.00000 0.00000 0.00000 1.95436 A16 1.88808 0.00000 0.00000 0.00003 0.00002 1.88810 A17 1.87172 0.00000 0.00000 -0.00001 -0.00001 1.87171 A18 1.87275 0.00000 0.00000 -0.00001 -0.00001 1.87274 A19 1.92907 0.00000 -0.00001 0.00004 0.00003 1.92910 A20 1.90712 0.00000 0.00001 0.00000 0.00001 1.90714 A21 1.89476 0.00000 0.00001 -0.00003 -0.00002 1.89475 A22 1.91296 0.00000 -0.00001 -0.00001 -0.00001 1.91294 A23 1.91917 0.00000 0.00000 -0.00002 -0.00002 1.91915 A24 1.90040 0.00000 0.00000 0.00000 0.00000 1.90041 A25 1.93997 0.00000 0.00000 -0.00001 -0.00001 1.93995 A26 1.92126 0.00000 0.00000 0.00000 0.00000 1.92127 A27 1.96368 0.00000 0.00000 0.00002 0.00002 1.96370 A28 1.87847 0.00000 0.00000 0.00000 0.00000 1.87847 A29 1.87957 0.00000 0.00000 -0.00002 -0.00001 1.87956 A30 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A31 1.93340 0.00000 -0.00001 0.00002 0.00001 1.93341 A32 1.95136 0.00000 0.00001 0.00000 0.00002 1.95138 A33 1.93888 0.00000 0.00000 0.00002 0.00003 1.93890 A34 1.87435 0.00000 0.00000 -0.00002 -0.00002 1.87433 A35 1.88336 0.00000 -0.00001 -0.00002 -0.00002 1.88334 A36 1.87955 0.00000 -0.00001 -0.00001 -0.00002 1.87953 A37 2.10289 0.00000 0.00001 0.00002 0.00003 2.10291 A38 2.13487 -0.00001 -0.00001 -0.00002 -0.00003 2.13484 A39 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A40 2.12310 0.00000 0.00000 0.00000 -0.00001 2.12309 A41 2.09212 0.00000 0.00000 -0.00001 -0.00001 2.09211 A42 2.06797 0.00000 0.00000 0.00001 0.00002 2.06799 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09388 0.00000 0.00000 0.00001 0.00001 2.09389 A45 2.09561 0.00000 -0.00001 -0.00001 -0.00002 2.09559 A46 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A47 2.09757 0.00000 0.00000 -0.00002 -0.00002 2.09755 A48 2.09827 0.00000 0.00000 0.00002 0.00002 2.09829 A49 2.09520 0.00000 0.00000 0.00000 0.00000 2.09519 A50 2.09561 0.00000 0.00000 0.00002 0.00002 2.09563 A51 2.09238 0.00000 0.00000 -0.00001 -0.00001 2.09237 A52 2.12160 0.00000 0.00000 0.00000 0.00000 2.12161 A53 2.09061 0.00000 0.00000 0.00001 0.00001 2.09062 A54 2.07097 0.00000 0.00000 -0.00001 -0.00001 2.07095 A55 1.94606 0.00000 -0.00001 -0.00001 -0.00001 1.94604 A56 1.94565 0.00000 0.00000 0.00001 0.00001 1.94566 A57 1.94553 0.00000 0.00000 -0.00002 -0.00001 1.94552 A58 1.85762 0.00000 0.00000 0.00000 0.00000 1.85763 A59 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 A60 1.88249 0.00000 0.00000 0.00001 0.00001 1.88250 D1 3.10591 0.00052 0.00003 -0.00003 0.00000 3.10591 D2 0.03496 -0.00052 -0.00001 0.00001 0.00001 0.03496 D3 -0.06303 0.00052 0.00003 0.00000 0.00003 -0.06300 D4 -3.13399 -0.00052 0.00000 0.00004 0.00004 -3.13395 D5 2.07767 0.00000 0.00001 0.00004 0.00005 2.07772 D6 -2.13207 0.00000 0.00001 0.00005 0.00006 -2.13201 D7 -0.02739 0.00000 0.00001 0.00006 0.00007 -0.02732 D8 -1.03749 0.00000 0.00001 0.00002 0.00002 -1.03747 D9 1.03596 0.00000 0.00000 0.00002 0.00003 1.03598 D10 3.14063 0.00000 0.00001 0.00003 0.00004 3.14068 D11 2.79252 -0.00202 0.00000 0.00000 0.00000 2.79252 D12 0.68712 -0.00105 0.00001 -0.00009 -0.00008 0.68705 D13 -1.53429 -0.00104 0.00002 -0.00010 -0.00007 -1.53436 D14 -0.41851 -0.00100 0.00003 -0.00004 -0.00001 -0.41852 D15 -2.52391 -0.00003 0.00004 -0.00013 -0.00008 -2.52399 D16 1.53786 -0.00002 0.00006 -0.00014 -0.00008 1.53778 D17 0.96423 -0.00025 0.00000 -0.00023 -0.00023 0.96400 D18 3.06418 -0.00025 0.00000 -0.00020 -0.00020 3.06399 D19 -1.12613 -0.00025 0.00000 -0.00021 -0.00021 -1.12633 D20 -1.13122 0.00035 0.00000 -0.00029 -0.00028 -1.13150 D21 0.96874 0.00035 0.00001 -0.00026 -0.00025 0.96849 D22 3.06162 0.00035 0.00001 -0.00027 -0.00026 3.06135 D23 -3.11778 -0.00010 -0.00001 -0.00020 -0.00021 -3.11799 D24 -1.01783 -0.00010 -0.00001 -0.00017 -0.00018 -1.01800 D25 1.07505 -0.00010 -0.00001 -0.00018 -0.00019 1.07486 D26 1.20843 -0.00020 -0.00002 -0.00023 -0.00025 1.20818 D27 -0.89807 -0.00020 -0.00001 -0.00025 -0.00026 -0.89833 D28 -2.96849 -0.00021 -0.00002 -0.00024 -0.00027 -2.96875 D29 -3.07445 0.00030 -0.00001 -0.00025 -0.00026 -3.07471 D30 1.10224 0.00030 0.00000 -0.00027 -0.00027 1.10197 D31 -0.96818 0.00030 -0.00001 -0.00026 -0.00027 -0.96845 D32 -1.03549 -0.00010 0.00000 -0.00024 -0.00024 -1.03573 D33 3.14120 -0.00010 0.00001 -0.00026 -0.00025 3.14095 D34 1.07078 -0.00010 0.00000 -0.00025 -0.00026 1.07053 D35 -3.09252 0.00000 -0.00001 -0.00004 -0.00005 -3.09257 D36 -1.01287 0.00000 -0.00001 -0.00005 -0.00006 -1.01293 D37 1.08112 0.00000 -0.00001 -0.00003 -0.00004 1.08108 D38 -0.98950 0.00000 -0.00001 -0.00002 -0.00003 -0.98953 D39 1.09014 0.00000 -0.00001 -0.00003 -0.00003 1.09011 D40 -3.09905 0.00000 -0.00001 -0.00001 -0.00001 -3.09906 D41 1.09901 0.00000 -0.00001 -0.00003 -0.00004 1.09897 D42 -3.10453 0.00000 -0.00001 -0.00004 -0.00004 -3.10457 D43 -1.01054 0.00000 -0.00001 -0.00001 -0.00002 -1.01056 D44 -3.12869 0.00000 0.00003 0.00006 0.00009 -3.12860 D45 -1.03878 0.00000 0.00003 0.00005 0.00009 -1.03869 D46 1.06148 0.00000 0.00004 0.00006 0.00009 1.06157 D47 1.03819 0.00000 0.00004 0.00001 0.00006 1.03824 D48 3.12810 0.00000 0.00005 0.00000 0.00005 3.12815 D49 -1.05482 0.00000 0.00005 0.00001 0.00006 -1.05477 D50 -1.06179 0.00000 0.00005 0.00003 0.00008 -1.06171 D51 1.02812 0.00000 0.00005 0.00003 0.00008 1.02820 D52 3.12838 0.00000 0.00006 0.00003 0.00008 3.12847 D53 1.09745 0.00000 0.00009 0.00011 0.00021 1.09766 D54 -2.04100 0.00000 0.00010 0.00016 0.00026 -2.04074 D55 -3.07335 0.00000 0.00008 0.00014 0.00022 -3.07313 D56 0.07138 0.00000 0.00009 0.00019 0.00027 0.07165 D57 -0.97721 0.00000 0.00008 0.00013 0.00020 -0.97701 D58 2.16752 0.00000 0.00008 0.00017 0.00025 2.16778 D59 -3.13860 0.00000 0.00000 0.00006 0.00006 -3.13853 D60 0.00510 0.00000 0.00001 0.00005 0.00006 0.00516 D61 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D62 -3.13948 0.00000 0.00000 0.00001 0.00001 -3.13947 D63 3.13947 0.00000 -0.00001 -0.00005 -0.00006 3.13941 D64 -0.00464 0.00000 0.00000 -0.00004 -0.00005 -0.00469 D65 0.00092 0.00000 0.00000 -0.00001 -0.00001 0.00091 D66 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D67 -0.00074 0.00000 0.00000 -0.00001 -0.00001 -0.00075 D68 -3.14075 0.00000 0.00000 -0.00002 -0.00002 -3.14077 D69 3.13878 0.00000 0.00000 0.00000 -0.00001 3.13877 D70 -0.00123 0.00000 0.00000 -0.00001 -0.00001 -0.00124 D71 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D72 -3.14041 0.00000 0.00000 -0.00001 0.00000 -3.14042 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D74 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D75 0.00036 0.00000 0.00000 0.00002 0.00001 0.00037 D76 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D77 3.14132 0.00000 -0.00001 0.00002 0.00001 3.14134 D78 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D79 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00112 D80 -3.14022 0.00000 0.00000 -0.00002 -0.00001 -3.14023 D81 3.13987 0.00000 0.00000 0.00001 0.00001 3.13988 D82 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-3.529331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0909 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5103 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5402 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9279 -DE/DX = 0.0 ! ! R9 R(5,6) 1.097 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8921 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8946 -DE/DX = 0.0 ! ! R14 R(9,18) 1.897 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0957 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4088 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7045 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.5081 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7704 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.1054 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.3751 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.4075 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4933 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.4857 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 109.9088 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.5208 -DE/DX = -0.0007 ! ! A11 A(4,3,9) 103.5858 -DE/DX = 0.0007 ! ! A12 A(5,3,9) 112.1559 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9245 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.0258 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.9769 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1788 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2416 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.3008 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5276 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.2702 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.5619 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6043 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9601 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8851 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.1521 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0803 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5104 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6282 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6915 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5825 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7755 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8048 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.0894 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3924 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9086 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6902 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4865 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.319 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1943 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6444 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8696 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4859 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.96 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9703 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0696 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5964 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1818 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2218 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0459 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0694 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8846 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5589 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7833 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6576 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5008 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4774 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4707 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.434 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8629 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8585 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 177.9557 -DE/DX = 0.0005 ! ! D2 D(29,1,2,34) 2.0028 -DE/DX = -0.0005 ! ! D3 D(33,1,2,3) -3.6114 -DE/DX = 0.0005 ! ! D4 D(33,1,2,34) -179.5643 -DE/DX = -0.0005 ! ! D5 D(2,1,29,30) 119.0416 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.1585 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.5694 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4439 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.356 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9451 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 159.9999 -DE/DX = -0.002 ! ! D12 D(1,2,3,5) 39.3693 -DE/DX = -0.001 ! ! D13 D(1,2,3,9) -87.9083 -DE/DX = -0.001 ! ! D14 D(34,2,3,4) -23.9788 -DE/DX = -0.001 ! ! D15 D(34,2,3,5) -144.6094 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 88.113 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 55.2462 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 175.5647 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -64.5222 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -64.8139 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 55.5046 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) 175.4177 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -178.6356 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -58.3171 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 61.596 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 69.2379 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -51.4555 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -170.0818 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -176.1529 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 63.1537 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -55.4726 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -59.329 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 179.9777 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 61.3513 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -177.1883 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.0334 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.9435 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.6944 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.4605 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.5626 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 62.9688 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.8764 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.8994 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.2609 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.5178 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.8182 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.4839 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.227 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.437 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.8361 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.9071 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.243 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.8791 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -116.9409 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.0902 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 4.0897 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -55.99 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 124.1899 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8284 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.292 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0006 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8789 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.8783 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2661 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0526 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9083 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0425 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9518 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8387 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0706 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0315 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9323 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9408 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0231 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0207 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9448 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9845 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.019 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0641 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9213 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9015 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01167011 RMS(Int)= 0.00513103 Iteration 2 RMS(Cart)= 0.00010768 RMS(Int)= 0.00513082 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00513082 Iteration 1 RMS(Cart)= 0.00713685 RMS(Int)= 0.00312170 Iteration 2 RMS(Cart)= 0.00435618 RMS(Int)= 0.00347364 Iteration 3 RMS(Cart)= 0.00265573 RMS(Int)= 0.00396872 Iteration 4 RMS(Cart)= 0.00161790 RMS(Int)= 0.00433983 Iteration 5 RMS(Cart)= 0.00098522 RMS(Int)= 0.00458497 Iteration 6 RMS(Cart)= 0.00059980 RMS(Int)= 0.00474012 Iteration 7 RMS(Cart)= 0.00036509 RMS(Int)= 0.00483651 Iteration 8 RMS(Cart)= 0.00022221 RMS(Int)= 0.00489586 Iteration 9 RMS(Cart)= 0.00013524 RMS(Int)= 0.00493222 Iteration 10 RMS(Cart)= 0.00008230 RMS(Int)= 0.00495443 Iteration 11 RMS(Cart)= 0.00005009 RMS(Int)= 0.00496799 Iteration 12 RMS(Cart)= 0.00003048 RMS(Int)= 0.00497624 Iteration 13 RMS(Cart)= 0.00001855 RMS(Int)= 0.00498127 Iteration 14 RMS(Cart)= 0.00001129 RMS(Int)= 0.00498434 Iteration 15 RMS(Cart)= 0.00000687 RMS(Int)= 0.00498620 Iteration 16 RMS(Cart)= 0.00000418 RMS(Int)= 0.00498734 Iteration 17 RMS(Cart)= 0.00000254 RMS(Int)= 0.00498803 Iteration 18 RMS(Cart)= 0.00000155 RMS(Int)= 0.00498845 Iteration 19 RMS(Cart)= 0.00000094 RMS(Int)= 0.00498870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609343 -0.198742 0.720825 2 6 0 0.634290 0.296977 0.776280 3 6 0 1.613219 0.172431 1.919567 4 1 0 2.606678 0.448420 1.534422 5 6 0 1.667111 -1.217289 2.581467 6 1 0 1.884689 -1.996091 1.840215 7 1 0 2.442634 -1.254755 3.354293 8 1 0 0.717071 -1.480719 3.060076 9 14 0 1.281934 1.577753 3.197067 10 6 0 -0.358734 1.286459 4.093370 11 1 0 -0.581495 2.105809 4.787053 12 1 0 -1.178917 1.232881 3.368791 13 1 0 -0.363062 0.353112 4.667971 14 6 0 1.226426 3.242751 2.294707 15 1 0 1.052060 4.062503 3.001485 16 1 0 2.167248 3.454678 1.772551 17 1 0 0.421348 3.261787 1.551282 18 6 0 2.707465 1.604723 4.448310 19 6 0 4.021794 1.888992 4.028384 20 6 0 5.088533 1.911639 4.927123 21 6 0 4.865874 1.649156 6.280646 22 6 0 3.574007 1.364865 6.723937 23 6 0 2.512123 1.343302 5.816612 24 1 0 1.514231 1.120389 6.186889 25 1 0 3.391750 1.160248 7.776180 26 1 0 5.694325 1.666934 6.984279 27 1 0 6.092145 2.135050 4.573426 28 1 0 4.222217 2.099786 2.978927 29 6 0 -1.566834 0.017181 -0.417804 30 1 0 -1.853688 -0.933520 -0.888650 31 1 0 -2.498907 0.488520 -0.075928 32 1 0 -1.130739 0.657864 -1.192471 33 1 0 -0.973780 -0.827845 1.534116 34 1 0 0.950203 0.945378 -0.043986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339938 0.000000 3 C 2.552359 1.510271 0.000000 4 H 3.379874 2.118497 1.100667 0.000000 5 C 3.111539 2.572629 1.540239 2.180292 0.000000 6 H 3.271651 2.820216 2.186889 2.567180 1.096963 7 H 4.167119 3.510574 2.187059 2.497928 1.095490 8 H 2.979083 2.895303 2.199260 3.101582 1.095919 9 Si 3.586731 2.814257 1.927870 2.407225 2.887834 10 C 3.693601 3.601147 3.139279 4.005521 3.557900 11 H 4.673964 4.564680 4.095997 4.846751 4.578627 12 H 3.063607 3.299204 3.319763 4.279138 3.837068 13 H 3.993139 4.017850 3.389993 4.318283 3.307758 14 C 4.206070 3.366576 3.117243 3.208024 4.490923 15 H 5.110761 4.393775 4.076531 4.198894 5.332064 16 H 4.707766 3.648779 3.331922 3.047522 4.767783 17 H 3.705029 3.071819 3.331713 3.562442 4.761862 18 C 5.305454 4.414981 3.105378 3.136549 3.539942 19 C 6.061849 4.958415 3.632481 3.208995 4.157773 20 C 7.390023 6.298961 4.914066 4.450959 5.196000 21 C 8.018999 7.073383 5.637330 5.391881 5.668555 22 C 7.482155 6.719892 5.324336 5.357860 5.240594 23 C 6.171588 5.479599 4.167244 4.375718 4.211513 24 H 6.010618 5.543194 4.372466 4.826017 4.299672 25 H 8.223967 7.572808 6.199909 6.331081 5.967588 26 H 9.080079 8.125269 6.673850 6.381167 6.627364 27 H 8.074593 6.898189 5.563777 4.922270 5.898050 28 H 5.807429 4.579847 3.412303 2.724623 4.205891 29 C 1.503291 2.519735 3.949701 4.627672 4.580168 30 H 2.163031 3.236688 4.596592 5.260789 4.951592 31 H 2.162775 3.252671 4.581647 5.353675 5.227546 32 H 2.160168 2.668622 4.177287 4.631209 5.058336 33 H 1.090884 2.103670 2.800301 3.801123 2.867563 34 H 2.079935 1.092273 2.211917 2.341420 3.476217 6 7 8 9 10 6 H 0.000000 7 H 1.775757 0.000000 8 H 1.765504 1.764991 0.000000 9 Si 3.869977 3.065134 3.113212 0.000000 10 C 4.569989 3.853786 3.143617 1.892090 0.000000 11 H 5.620632 4.742526 4.187112 2.505846 1.096427 12 H 4.706219 4.393651 3.324710 2.490826 1.095712 13 H 4.308985 3.490404 2.667386 2.523750 1.096048 14 C 5.299561 4.778017 4.812110 1.894612 3.094350 15 H 6.224820 5.507395 5.553644 2.503014 3.299845 16 H 5.458507 4.975590 5.302723 2.517116 4.058074 17 H 5.465358 5.266460 4.985507 2.507028 3.312501 18 C 4.521613 3.073048 3.925407 1.896964 3.103039 19 C 4.944610 3.582079 4.818067 2.880068 4.422250 20 C 5.921484 4.415951 5.839832 4.194612 5.546054 21 C 6.472459 4.782085 6.113981 4.728445 5.675585 22 C 6.164460 4.415531 5.448240 4.211618 4.732070 23 C 5.230388 3.580188 4.335413 2.903506 3.348824 24 H 5.361275 3.811410 4.144658 3.033510 2.813965 25 H 6.889804 5.127002 6.030776 5.059042 5.257866 26 H 7.375126 5.682127 7.076733 5.815507 6.718754 27 H 6.499188 5.127961 6.652476 5.034190 6.524140 28 H 4.851485 3.815856 5.011252 2.994223 4.784203 29 C 4.589654 5.649988 4.422168 4.859851 4.839552 30 H 4.748813 6.046829 4.743486 5.729895 5.655415 31 H 5.390808 6.262927 4.904583 5.117977 4.753955 32 H 5.033236 6.090990 5.106083 5.092664 5.378776 33 H 3.103118 3.894506 2.369340 3.693312 3.376143 34 H 3.616036 4.314653 3.946580 3.318790 4.352857 11 12 13 14 15 11 H 0.000000 12 H 1.769288 0.000000 13 H 1.770265 1.768468 0.000000 14 C 3.282226 3.313444 4.063111 0.000000 15 H 3.112139 3.622007 4.305732 1.096327 0.000000 16 H 4.296773 4.322173 4.940206 1.096680 1.767307 17 H 3.579412 3.159216 4.334679 1.095990 1.772578 18 C 3.344113 4.050628 3.323088 3.084578 3.297628 19 C 4.670424 5.283270 4.689879 3.557019 3.820733 20 C 5.675081 6.493846 5.675919 4.859769 4.962602 21 C 5.666850 6.722476 5.623364 5.627864 5.578739 22 C 4.644213 5.819339 4.555344 5.353099 5.243484 23 C 3.348415 4.430327 3.250622 4.202945 4.177414 24 H 2.706042 3.899663 2.533783 4.442560 4.360785 25 H 5.061190 6.349909 4.940753 6.250760 6.057636 26 H 6.663808 7.778278 6.616899 6.666140 6.569021 27 H 6.677122 7.425186 6.697308 5.485872 5.620368 28 H 5.132739 5.484138 5.189270 3.278612 3.728628 29 C 5.694189 3.995836 5.237081 5.056116 5.908872 30 H 6.562743 4.824357 5.895203 6.087865 6.966833 31 H 5.471807 3.763315 5.204301 5.204210 5.903659 32 H 6.176804 4.597616 5.918359 4.939461 5.826271 33 H 4.397933 2.766714 3.404215 4.689260 5.492969 34 H 5.199195 4.032723 4.927269 3.289940 4.359098 16 17 18 19 20 16 H 0.000000 17 H 1.770405 0.000000 18 C 3.297552 4.045363 0.000000 19 C 3.313532 4.580809 1.408761 0.000000 20 C 4.567954 5.916234 2.448049 1.395055 0.000000 21 C 5.555665 6.687397 2.831636 2.417163 1.396603 22 C 5.555404 6.347750 2.446815 2.782306 2.412735 23 C 4.575071 5.122984 1.406681 2.403049 2.784256 24 H 5.036042 5.221957 2.163573 3.396729 3.871527 25 H 6.542735 7.210348 3.426445 3.869626 3.400116 26 H 6.542050 7.737268 3.918717 3.403526 2.158415 27 H 4.999113 6.523866 3.428259 2.154987 1.087313 28 H 2.741163 4.223153 2.167636 1.089019 2.140414 29 C 5.527875 4.284581 6.668507 7.382751 8.743633 30 H 6.519678 5.360006 7.465248 8.164869 9.492764 31 H 5.829920 4.343583 6.987199 7.831107 9.199187 32 H 5.243113 4.088712 6.888160 7.437848 8.814801 33 H 5.316287 4.321084 5.287861 6.209536 7.467858 34 H 3.328301 2.861874 4.868616 5.187415 6.539981 21 22 23 24 25 21 C 0.000000 22 C 1.395080 0.000000 23 C 2.418474 1.396889 0.000000 24 H 3.394393 2.142631 1.087467 0.000000 25 H 2.156084 1.087337 2.155727 2.460185 0.000000 26 H 1.087082 2.157492 3.405083 4.290423 2.487105 27 H 2.157413 3.399838 3.871554 4.958840 4.301163 28 H 3.393923 3.871096 3.398403 4.310851 4.958432 29 C 9.429332 8.902188 7.567326 7.371024 9.645492 30 H 10.159800 9.627768 8.318940 8.100906 10.343005 31 H 9.797608 9.158954 7.782230 7.465080 9.839037 32 H 9.632731 9.236016 7.928904 7.852690 10.056937 33 H 7.922540 7.240482 5.933395 5.624421 7.872339 34 H 7.471864 7.270838 6.078202 6.258798 8.195261 26 27 28 29 30 26 H 0.000000 27 H 2.487892 0.000000 28 H 4.289209 2.457702 0.000000 29 C 10.499378 9.383906 7.027669 0.000000 30 H 11.212398 10.118629 7.815095 1.099006 0.000000 31 H 10.879533 9.906247 7.556575 1.099000 1.760404 32 H 10.698549 9.359364 6.937855 1.095793 1.774110 33 H 8.966149 8.242781 6.136521 2.208115 2.579768 34 H 8.510220 7.012515 4.601818 2.708646 3.479299 31 32 33 34 31 H 0.000000 32 H 1.774043 0.000000 33 H 2.578967 3.109058 0.000000 34 H 3.479382 2.394160 3.055558 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078661 0.2995666 0.2964784 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6106907000 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.004100 -0.010052 -0.002748 Rot= 1.000000 0.000183 0.000140 -0.000374 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941370793 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908086 -0.002852675 -0.001398401 2 6 -0.002484317 0.004326230 0.002663532 3 6 -0.000871358 0.005269514 0.000705673 4 1 0.001212786 -0.006024598 -0.000936358 5 6 0.001316342 0.000531194 -0.001377471 6 1 0.000036683 -0.000139166 0.000076206 7 1 0.000021922 -0.000035995 -0.000041967 8 1 -0.000068449 0.000362762 -0.000221515 9 14 -0.001095015 -0.000294233 0.000841083 10 6 -0.000034910 0.000240771 0.000219190 11 1 -0.000086304 -0.000021894 0.000051995 12 1 0.000020204 0.000088799 0.000072161 13 1 0.000028040 -0.000014319 0.000026894 14 6 0.000065966 -0.000027396 -0.000109767 15 1 0.000045598 -0.000042645 0.000036449 16 1 0.000025010 0.000065525 -0.000016956 17 1 0.000035744 -0.000029286 0.000070436 18 6 0.000026963 0.000007031 -0.000062143 19 6 0.000011836 -0.000013660 0.000043411 20 6 0.000014876 -0.000002495 -0.000014125 21 6 0.000005444 -0.000000290 -0.000006532 22 6 -0.000004444 -0.000007940 -0.000011290 23 6 0.000002579 -0.000026792 0.000025537 24 1 0.000006278 0.000003787 -0.000014340 25 1 0.000000983 -0.000001110 -0.000001857 26 1 0.000000539 0.000000230 -0.000006398 27 1 0.000001295 -0.000003336 -0.000000495 28 1 0.000020929 0.000024410 0.000001689 29 6 0.000045675 -0.000221323 -0.000052768 30 1 -0.000034284 0.000073772 -0.000055766 31 1 0.000045489 -0.000033657 0.000034015 32 1 -0.000006865 -0.000013667 0.000010150 33 1 0.000131621 -0.000249370 -0.000086991 34 1 0.000655059 -0.000938179 -0.000463277 ------------------------------------------------------------------- Cartesian Forces: Max 0.006024598 RMS 0.001078065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004008606 RMS 0.000547237 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 34 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00085 0.00115 0.00160 0.00253 0.00262 Eigenvalues --- 0.00294 0.01086 0.01218 0.01967 0.02009 Eigenvalues --- 0.02088 0.02135 0.02144 0.02396 0.02488 Eigenvalues --- 0.02643 0.02697 0.02734 0.02806 0.03014 Eigenvalues --- 0.03240 0.03411 0.03584 0.04070 0.04281 Eigenvalues --- 0.05083 0.05213 0.05355 0.05412 0.05449 Eigenvalues --- 0.07108 0.07135 0.08366 0.08883 0.11834 Eigenvalues --- 0.11972 0.12530 0.12659 0.13032 0.14074 Eigenvalues --- 0.14107 0.14161 0.14456 0.14710 0.15221 Eigenvalues --- 0.15368 0.15875 0.15969 0.15979 0.16018 Eigenvalues --- 0.16058 0.16110 0.16274 0.16591 0.16995 Eigenvalues --- 0.17324 0.18450 0.18982 0.19029 0.19538 Eigenvalues --- 0.19826 0.19991 0.21931 0.22022 0.23430 Eigenvalues --- 0.28393 0.32122 0.32317 0.33573 0.33689 Eigenvalues --- 0.33814 0.33918 0.33979 0.33992 0.34049 Eigenvalues --- 0.34058 0.34101 0.34188 0.34424 0.34626 Eigenvalues --- 0.34628 0.34935 0.35122 0.35125 0.35135 Eigenvalues --- 0.35159 0.35220 0.36099 0.40550 0.41378 Eigenvalues --- 0.42308 0.45588 0.45684 0.46425 0.59734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.72146171D-04 EMin= 8.52841623D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02881633 RMS(Int)= 0.00059120 Iteration 2 RMS(Cart)= 0.00070831 RMS(Int)= 0.00006380 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00006380 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000301 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000329 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53212 0.00027 0.00000 -0.00009 -0.00009 2.53203 R2 2.84081 -0.00002 0.00000 -0.00039 -0.00039 2.84042 R3 2.06147 0.00004 0.00000 0.00017 0.00017 2.06164 R4 2.85400 -0.00001 0.00000 0.00236 0.00236 2.85635 R5 2.06410 -0.00002 0.00000 0.00002 0.00002 2.06411 R6 2.07996 -0.00009 0.00000 -0.00069 -0.00069 2.07927 R7 2.91063 -0.00127 0.00000 0.00167 0.00167 2.91230 R8 3.64315 0.00089 0.00000 -0.00060 -0.00060 3.64254 R9 2.07296 0.00005 0.00000 -0.00015 -0.00015 2.07281 R10 2.07018 -0.00001 0.00000 0.00011 0.00011 2.07028 R11 2.07099 -0.00012 0.00000 -0.00015 -0.00015 2.07083 R12 3.57553 0.00019 0.00000 0.00043 0.00043 3.57596 R13 3.58030 -0.00002 0.00000 -0.00058 -0.00058 3.57972 R14 3.58474 0.00003 0.00000 0.00052 0.00052 3.58526 R15 2.07195 0.00003 0.00000 0.00018 0.00018 2.07213 R16 2.07059 -0.00007 0.00000 -0.00027 -0.00027 2.07033 R17 2.07123 0.00002 0.00000 0.00006 0.00006 2.07129 R18 2.07176 -0.00002 0.00000 0.00006 0.00006 2.07182 R19 2.07242 0.00004 0.00000 0.00002 0.00002 2.07245 R20 2.07112 -0.00007 0.00000 -0.00001 -0.00001 2.07111 R21 2.66217 0.00004 0.00000 0.00013 0.00013 2.66231 R22 2.65824 0.00000 0.00000 -0.00005 -0.00005 2.65819 R23 2.63627 -0.00001 0.00000 -0.00013 -0.00013 2.63614 R24 2.05795 0.00001 0.00000 -0.00003 -0.00003 2.05792 R25 2.63920 -0.00001 0.00000 0.00014 0.00014 2.63934 R26 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63632 0.00001 0.00000 -0.00018 -0.00018 2.63614 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63974 -0.00001 0.00000 0.00015 0.00015 2.63988 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05502 -0.00001 0.00000 0.00001 0.00001 2.05503 R32 2.07682 -0.00003 0.00000 -0.00006 -0.00006 2.07676 R33 2.07681 -0.00005 0.00000 -0.00022 -0.00022 2.07659 R34 2.07075 -0.00002 0.00000 -0.00014 -0.00014 2.07061 A1 2.17652 0.00009 0.00000 0.00058 0.00058 2.17710 A2 2.08582 -0.00010 0.00000 -0.00125 -0.00125 2.08457 A3 2.02054 0.00000 0.00000 0.00061 0.00061 2.02115 A4 2.21732 0.00012 0.00000 -0.00113 -0.00135 2.21597 A5 2.04539 0.00032 0.00000 0.00266 0.00244 2.04783 A6 2.01526 -0.00026 0.00000 0.00217 0.00195 2.01721 A7 1.87494 0.00041 0.00000 0.00175 0.00112 1.87606 A8 2.00689 -0.00085 0.00000 -0.01138 -0.01150 1.99539 A9 1.90724 0.00101 0.00000 0.01638 0.01633 1.92357 A10 1.92307 -0.00213 0.00000 -0.02853 -0.02860 1.89447 A11 1.77644 0.00195 0.00000 0.02542 0.02535 1.80179 A12 1.95947 -0.00005 0.00000 0.00052 0.00065 1.96012 A13 1.93599 0.00032 0.00000 -0.00007 -0.00007 1.93592 A14 1.93777 0.00010 0.00000 0.00096 0.00096 1.93873 A15 1.95436 -0.00065 0.00000 -0.00106 -0.00106 1.95329 A16 1.88810 -0.00013 0.00000 0.00005 0.00005 1.88815 A17 1.87171 0.00013 0.00000 -0.00040 -0.00040 1.87131 A18 1.87275 0.00024 0.00000 0.00053 0.00053 1.87328 A19 1.92910 0.00047 0.00000 0.00653 0.00653 1.93563 A20 1.90714 -0.00017 0.00000 -0.00149 -0.00149 1.90564 A21 1.89475 -0.00020 0.00000 -0.00264 -0.00264 1.89211 A22 1.91294 -0.00008 0.00000 -0.00036 -0.00036 1.91258 A23 1.91915 -0.00014 0.00000 -0.00280 -0.00280 1.91635 A24 1.90041 0.00010 0.00000 0.00068 0.00068 1.90108 A25 1.93995 0.00013 0.00000 -0.00251 -0.00251 1.93745 A26 1.92127 0.00003 0.00000 0.00316 0.00316 1.92443 A27 1.96369 -0.00005 0.00000 0.00040 0.00039 1.96409 A28 1.87847 -0.00009 0.00000 -0.00127 -0.00126 1.87720 A29 1.87956 -0.00005 0.00000 -0.00052 -0.00052 1.87904 A30 1.87767 0.00003 0.00000 0.00069 0.00068 1.87835 A31 1.93341 -0.00009 0.00000 0.00113 0.00113 1.93454 A32 1.95137 0.00010 0.00000 -0.00003 -0.00003 1.95135 A33 1.93890 -0.00005 0.00000 -0.00119 -0.00119 1.93772 A34 1.87433 -0.00002 0.00000 -0.00004 -0.00004 1.87429 A35 1.88334 0.00006 0.00000 0.00033 0.00033 1.88367 A36 1.87953 0.00000 0.00000 -0.00019 -0.00019 1.87934 A37 2.10292 0.00006 0.00000 0.00028 0.00028 2.10319 A38 2.13484 -0.00003 0.00000 -0.00009 -0.00009 2.13475 A39 2.04542 -0.00002 0.00000 -0.00020 -0.00020 2.04523 A40 2.12309 0.00002 0.00000 0.00008 0.00008 2.12317 A41 2.09210 0.00002 0.00000 -0.00016 -0.00016 2.09194 A42 2.06799 -0.00003 0.00000 0.00009 0.00009 2.06807 A43 2.09370 -0.00001 0.00000 0.00006 0.00006 2.09377 A44 2.09389 0.00001 0.00000 0.00011 0.00011 2.09400 A45 2.09559 0.00000 0.00000 -0.00017 -0.00017 2.09542 A46 2.08735 0.00000 0.00000 -0.00007 -0.00007 2.08728 A47 2.09755 0.00000 0.00000 -0.00017 -0.00017 2.09738 A48 2.09829 0.00000 0.00000 0.00023 0.00023 2.09852 A49 2.09519 0.00001 0.00000 -0.00003 -0.00003 2.09517 A50 2.09562 0.00000 0.00000 0.00019 0.00019 2.09581 A51 2.09237 -0.00001 0.00000 -0.00016 -0.00016 2.09221 A52 2.12161 0.00000 0.00000 0.00015 0.00015 2.12176 A53 2.09062 -0.00002 0.00000 0.00014 0.00014 2.09077 A54 2.07095 0.00001 0.00000 -0.00030 -0.00030 2.07066 A55 1.94604 0.00014 0.00000 0.00013 0.00013 1.94617 A56 1.94569 -0.00009 0.00000 0.00004 0.00004 1.94572 A57 1.94546 -0.00001 0.00000 -0.00025 -0.00025 1.94521 A58 1.85763 -0.00002 0.00000 -0.00005 -0.00005 1.85758 A59 1.88260 -0.00005 0.00000 -0.00010 -0.00010 1.88250 A60 1.88250 0.00003 0.00000 0.00024 0.00024 1.88274 D1 3.08363 0.00106 0.00000 0.02366 0.02365 3.10728 D2 0.05724 -0.00099 0.00000 -0.01722 -0.01722 0.04002 D3 -0.08529 0.00088 0.00000 0.02072 0.02072 -0.06457 D4 -3.11168 -0.00117 0.00000 -0.02016 -0.02016 -3.13183 D5 2.07772 -0.00009 0.00000 -0.00432 -0.00432 2.07341 D6 -2.13200 -0.00009 0.00000 -0.00427 -0.00427 -2.13627 D7 -0.02732 -0.00011 0.00000 -0.00411 -0.00411 -0.03143 D8 -1.03747 0.00009 0.00000 -0.00145 -0.00145 -1.03892 D9 1.03600 0.00009 0.00000 -0.00140 -0.00140 1.03460 D10 3.14068 0.00006 0.00000 -0.00124 -0.00124 3.13943 D11 2.87979 -0.00401 0.00000 0.00000 0.00000 2.87979 D12 0.73231 -0.00098 0.00000 0.04332 0.04333 0.77564 D13 -1.48940 -0.00109 0.00000 0.03770 0.03776 -1.45164 D14 -0.37529 -0.00195 0.00000 0.04030 0.04029 -0.33501 D15 -2.52277 0.00107 0.00000 0.08362 0.08362 -2.43915 D16 1.53871 0.00096 0.00000 0.07800 0.07804 1.61675 D17 0.97475 -0.00084 0.00000 -0.00458 -0.00447 0.97028 D18 3.07474 -0.00072 0.00000 -0.00393 -0.00382 3.07092 D19 -1.11558 -0.00078 0.00000 -0.00331 -0.00320 -1.11878 D20 -1.14679 0.00089 0.00000 0.02332 0.02319 -1.12360 D21 0.95319 0.00100 0.00000 0.02398 0.02385 0.97704 D22 3.04606 0.00094 0.00000 0.02460 0.02447 3.07052 D23 -3.11348 -0.00020 0.00000 0.00902 0.00904 -3.10444 D24 -1.01349 -0.00008 0.00000 0.00968 0.00969 -1.00380 D25 1.07937 -0.00014 0.00000 0.01030 0.01031 1.08969 D26 1.21669 -0.00068 0.00000 -0.00878 -0.00885 1.20784 D27 -0.88981 -0.00077 0.00000 -0.01148 -0.01155 -0.90136 D28 -2.96024 -0.00069 0.00000 -0.00991 -0.00998 -2.97022 D29 -3.08740 0.00108 0.00000 0.01138 0.01146 -3.07594 D30 1.08928 0.00099 0.00000 0.00867 0.00876 1.09804 D31 -0.98115 0.00107 0.00000 0.01025 0.01033 -0.97082 D32 -1.03152 -0.00032 0.00000 -0.00725 -0.00726 -1.03878 D33 -3.13802 -0.00041 0.00000 -0.00995 -0.00996 3.13520 D34 1.07474 -0.00033 0.00000 -0.00837 -0.00839 1.06635 D35 -3.09257 -0.00004 0.00000 -0.02045 -0.02045 -3.11302 D36 -1.01293 -0.00005 0.00000 -0.02158 -0.02158 -1.03451 D37 1.08108 -0.00003 0.00000 -0.01827 -0.01827 1.06281 D38 -0.98953 0.00000 0.00000 -0.01839 -0.01839 -1.00792 D39 1.09011 -0.00001 0.00000 -0.01952 -0.01952 1.07059 D40 -3.09906 0.00001 0.00000 -0.01621 -0.01621 -3.11527 D41 1.09897 -0.00001 0.00000 -0.01951 -0.01951 1.07946 D42 -3.10457 -0.00002 0.00000 -0.02064 -0.02064 -3.12521 D43 -1.01056 0.00000 0.00000 -0.01733 -0.01733 -1.02788 D44 -3.12860 0.00024 0.00000 -0.00371 -0.00371 -3.13232 D45 -1.03870 0.00022 0.00000 -0.00302 -0.00302 -1.04171 D46 1.06157 0.00026 0.00000 -0.00410 -0.00410 1.05747 D47 1.03825 -0.00019 0.00000 -0.01059 -0.01059 1.02766 D48 3.12815 -0.00020 0.00000 -0.00989 -0.00989 3.11826 D49 -1.05477 -0.00017 0.00000 -0.01097 -0.01097 -1.06574 D50 -1.06171 -0.00003 0.00000 -0.00736 -0.00736 -1.06907 D51 1.02820 -0.00005 0.00000 -0.00667 -0.00667 1.02153 D52 3.12847 -0.00001 0.00000 -0.00775 -0.00775 3.12072 D53 1.09766 -0.00020 0.00000 0.00489 0.00488 1.10254 D54 -2.04074 -0.00020 0.00000 0.00662 0.00661 -2.03413 D55 -3.07313 0.00017 0.00000 0.00953 0.00953 -3.06360 D56 0.07165 0.00018 0.00000 0.01126 0.01126 0.08292 D57 -0.97701 0.00005 0.00000 0.00781 0.00781 -0.96920 D58 2.16777 0.00006 0.00000 0.00954 0.00954 2.17731 D59 -3.13853 0.00000 0.00000 0.00186 0.00186 -3.13667 D60 0.00516 0.00001 0.00000 0.00181 0.00181 0.00696 D61 0.00003 0.00000 0.00000 0.00021 0.00021 0.00024 D62 -3.13947 0.00001 0.00000 0.00016 0.00016 -3.13931 D63 3.13941 0.00000 0.00000 -0.00180 -0.00180 3.13761 D64 -0.00469 -0.00001 0.00000 -0.00153 -0.00153 -0.00622 D65 0.00091 0.00000 0.00000 -0.00012 -0.00012 0.00079 D66 3.13999 0.00000 0.00000 0.00015 0.00015 3.14015 D67 -0.00075 0.00000 0.00000 -0.00019 -0.00019 -0.00094 D68 -3.14077 0.00000 0.00000 -0.00020 -0.00020 -3.14096 D69 3.13877 -0.00001 0.00000 -0.00014 -0.00014 3.13864 D70 -0.00124 -0.00001 0.00000 -0.00015 -0.00015 -0.00139 D71 0.00055 0.00000 0.00000 0.00006 0.00006 0.00061 D72 -3.14042 0.00000 0.00000 -0.00005 -0.00005 -3.14046 D73 3.14056 0.00000 0.00000 0.00007 0.00007 3.14063 D74 -0.00040 0.00000 0.00000 -0.00003 -0.00003 -0.00044 D75 0.00037 0.00000 0.00000 0.00003 0.00003 0.00040 D76 -3.14063 0.00000 0.00000 -0.00009 -0.00009 -3.14072 D77 3.14134 0.00000 0.00000 0.00013 0.00013 3.14147 D78 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 D79 -0.00112 0.00000 0.00000 0.00001 0.00001 -0.00112 D80 -3.14023 0.00000 0.00000 -0.00027 -0.00027 -3.14050 D81 3.13988 0.00000 0.00000 0.00012 0.00012 3.14000 D82 0.00077 0.00000 0.00000 -0.00015 -0.00015 0.00062 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.147807 0.001800 NO RMS Displacement 0.028836 0.001200 NO Predicted change in Energy=-1.911218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619796 -0.183480 0.729948 2 6 0 0.630549 0.296584 0.768508 3 6 0 1.608701 0.193651 1.916249 4 1 0 2.606046 0.443086 1.524141 5 6 0 1.674080 -1.199626 2.571655 6 1 0 1.900614 -1.972504 1.827006 7 1 0 2.447490 -1.234572 3.346793 8 1 0 0.724654 -1.473818 3.045226 9 14 0 1.277322 1.591777 3.201116 10 6 0 -0.361167 1.305098 4.103356 11 1 0 -0.565445 2.114722 4.814090 12 1 0 -1.189270 1.277823 3.386576 13 1 0 -0.374016 0.361721 4.661269 14 6 0 1.225706 3.260435 2.305955 15 1 0 1.047650 4.077866 3.014549 16 1 0 2.168783 3.474592 1.788774 17 1 0 0.424197 3.281135 1.558734 18 6 0 2.704810 1.607789 4.450731 19 6 0 4.018305 1.898380 4.032289 20 6 0 5.086418 1.911005 4.929482 21 6 0 4.866215 1.631991 6.280174 22 6 0 3.575380 1.341282 6.722014 23 6 0 2.512040 1.329754 5.816094 24 1 0 1.515068 1.101251 6.185460 25 1 0 3.394784 1.123702 7.771942 26 1 0 5.695946 1.641936 6.982450 27 1 0 6.089329 2.139452 4.577012 28 1 0 4.216760 2.122121 2.985155 29 6 0 -1.566441 -0.015680 -0.425461 30 1 0 -1.860596 -0.985940 -0.849507 31 1 0 -2.495512 0.482552 -0.115406 32 1 0 -1.117349 0.579648 -1.228267 33 1 0 -0.997079 -0.765006 1.572387 34 1 0 0.969701 0.881904 -0.089080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339892 0.000000 3 C 2.552594 1.511518 0.000000 4 H 3.380737 2.120149 1.100301 0.000000 5 C 3.112283 2.564945 1.541121 2.159711 0.000000 6 H 3.279727 2.807533 2.187556 2.534647 1.096886 7 H 4.166643 3.506175 2.188571 2.482284 1.095547 8 H 2.972042 2.885589 2.199223 3.086723 1.095838 9 Si 3.585704 2.830799 1.927552 2.428424 2.888871 10 C 3.696301 3.622404 3.146289 4.024893 3.572392 11 H 4.686674 4.593774 4.100599 4.865848 4.585727 12 H 3.085026 3.335993 3.341547 4.309277 3.873065 13 H 3.976549 4.020818 3.390361 4.327696 3.316472 14 C 4.213102 3.391514 3.115079 3.233268 4.490410 15 H 5.114572 4.417778 4.075312 4.226291 5.332963 16 H 4.720040 3.675165 3.330844 3.074289 4.765076 17 H 3.712191 3.094282 3.326172 3.579969 4.760823 18 C 5.301498 4.424995 3.102393 3.151383 3.531984 19 C 6.062308 4.969397 3.631793 3.225393 4.150480 20 C 7.388088 6.306729 4.911558 4.461321 5.184537 21 C 8.012320 7.078322 5.632412 5.398306 5.653397 22 C 7.471898 6.723664 5.317919 5.363231 5.224618 23 C 6.161750 5.485032 4.161195 4.383591 4.198372 24 H 5.997565 5.547362 4.365623 4.832319 4.287063 25 H 8.210680 7.574511 6.192272 6.334064 5.949930 26 H 9.072735 8.129040 6.668545 6.385754 6.610975 27 H 8.075164 6.906457 5.562538 4.932640 5.887727 28 H 5.813263 4.594237 3.415191 2.747384 4.203594 29 C 1.503084 2.519888 3.950816 4.628289 4.570056 30 H 2.162915 3.235528 4.590954 5.256159 4.923815 31 H 2.162529 3.253942 4.588643 5.358690 5.237892 32 H 2.159752 2.668780 4.179513 4.632286 5.039574 33 H 1.090972 2.102943 2.797741 3.800569 2.884878 34 H 2.081430 1.092283 2.214352 2.339373 3.450859 6 7 8 9 10 6 H 0.000000 7 H 1.775773 0.000000 8 H 1.765115 1.765317 0.000000 9 Si 3.870500 3.062477 3.118913 0.000000 10 C 4.586949 3.861459 3.165600 1.892319 0.000000 11 H 5.631122 4.737986 4.203672 2.504186 1.096523 12 H 4.748081 4.420378 3.369148 2.493399 1.095570 13 H 4.319212 3.498127 2.681021 2.524282 1.096080 14 C 5.297975 4.772964 4.817751 1.894306 3.093891 15 H 6.224530 5.503811 5.561157 2.503636 3.295225 16 H 5.453827 4.968030 5.305746 2.516825 4.057665 17 H 5.463743 5.261414 4.990943 2.505827 3.316116 18 C 4.511004 3.060050 3.923361 1.897239 3.100405 19 C 4.932710 3.571099 4.816031 2.880597 4.420047 20 C 5.903926 4.400398 5.833732 4.195040 5.543085 21 C 6.451192 4.761527 6.104381 4.728886 5.671941 22 C 6.143869 4.393094 5.437848 4.211952 4.728116 23 C 5.214554 3.560531 4.328103 2.903669 3.345056 24 H 5.347218 3.792560 4.137246 3.033718 2.810154 25 H 6.867409 5.103016 6.018185 5.059169 5.253437 26 H 7.351688 5.660810 7.065649 5.815947 6.715003 27 H 6.481979 5.114730 6.646941 5.034724 6.521457 28 H 4.844769 3.811624 5.012902 2.994695 4.782815 29 C 4.574192 5.641563 4.406921 4.880878 4.869017 30 H 4.720565 6.019166 4.700052 5.735739 5.659328 31 H 5.396868 6.274440 4.917972 5.144315 4.798954 32 H 4.995626 6.077059 5.086496 5.135981 5.433627 33 H 3.149525 3.903084 2.374033 3.657880 3.330994 34 H 3.561689 4.297505 3.928530 3.379932 4.418917 11 12 13 14 15 11 H 0.000000 12 H 1.768433 0.000000 13 H 1.770031 1.768820 0.000000 14 C 3.288103 3.306145 4.063145 0.000000 15 H 3.113576 3.603117 4.306106 1.096359 0.000000 16 H 4.298580 4.319177 4.940346 1.096693 1.767315 17 H 3.596840 3.155557 4.334264 1.095986 1.772815 18 C 3.329201 4.050329 3.328090 3.085296 3.303041 19 C 4.654974 5.284021 4.695681 3.554439 3.822401 20 C 5.656710 6.493515 5.682302 4.858904 4.967283 21 C 5.646712 6.720658 5.629783 5.630235 5.588206 22 C 4.624372 5.816448 4.561133 5.357770 5.255817 23 C 3.330330 4.427748 3.255768 4.207524 4.188701 24 H 2.690039 3.895943 2.537459 4.449310 4.374173 25 H 5.041272 6.345766 4.945782 6.256799 6.071978 26 H 6.643066 7.776187 6.623539 6.668747 6.579107 27 H 6.659041 7.425466 6.703898 5.483532 5.622923 28 H 5.120013 5.486268 5.194572 3.271616 3.724118 29 C 5.743997 4.043146 5.238237 5.098004 5.951828 30 H 6.585427 4.849711 5.864705 6.124859 7.002210 31 H 5.539772 3.821335 5.227998 5.237087 5.939436 32 H 6.258685 4.667912 5.940258 5.016697 5.909842 33 H 4.357497 2.738863 3.346478 4.656508 5.451069 34 H 5.283710 4.110729 4.964069 3.385135 4.455644 16 17 18 19 20 16 H 0.000000 17 H 1.770290 0.000000 18 C 3.295193 4.045359 0.000000 19 C 3.307346 4.576909 1.408832 0.000000 20 C 4.563052 5.914009 2.448101 1.394984 0.000000 21 C 5.553737 6.689035 2.831805 2.417210 1.396677 22 C 5.555753 6.352358 2.446967 2.782295 2.412673 23 C 4.575747 5.127581 1.406655 2.402942 2.784125 24 H 5.038942 5.229578 2.163643 3.396727 3.871398 25 H 6.544315 7.216846 3.426492 3.869614 3.400154 26 H 6.540166 7.739186 3.918885 3.403483 2.158379 27 H 4.992749 6.519751 3.428349 2.154989 1.087315 28 H 2.730332 4.214442 2.167589 1.089005 2.140393 29 C 5.571062 4.332281 6.682551 7.397604 8.754888 30 H 6.564508 5.406276 7.460756 8.167785 9.489468 31 H 5.859510 4.377158 7.011356 7.850971 9.218299 32 H 5.318073 4.176334 6.922211 7.469100 8.841783 33 H 5.295630 4.288527 5.255379 6.188604 7.445808 34 H 3.418503 2.961279 4.914000 5.226173 6.572090 21 22 23 24 25 21 C 0.000000 22 C 1.394987 0.000000 23 C 2.418441 1.396967 0.000000 24 H 3.394236 2.142520 1.087474 0.000000 25 H 2.156116 1.087338 2.155699 2.459830 0.000000 26 H 1.087080 2.157550 3.405158 4.290370 2.487410 27 H 2.157380 3.399713 3.871424 4.958712 4.301151 28 H 3.393990 3.871071 3.398253 4.310831 4.958408 29 C 9.437130 8.908763 7.576358 7.378855 9.649319 30 H 10.145733 9.606963 8.301363 8.077266 10.314989 31 H 9.819352 9.183869 7.808714 7.494561 9.864934 32 H 9.658528 9.263302 7.959783 7.884481 10.082614 33 H 7.892216 7.201562 5.891603 5.574427 7.828804 34 H 7.504189 7.306955 6.119678 6.302014 8.230137 26 27 28 29 30 26 H 0.000000 27 H 2.487650 0.000000 28 H 4.289165 2.457809 0.000000 29 C 10.505574 9.395751 7.046127 0.000000 30 H 11.195830 10.120103 7.829363 1.098975 0.000000 31 H 10.900629 9.922882 7.573391 1.098882 1.760252 32 H 10.722188 9.384587 6.970285 1.095718 1.773962 33 H 8.936371 8.226836 6.124992 2.208406 2.580706 34 H 8.539413 7.040201 4.640307 2.711241 3.475295 31 32 33 34 31 H 0.000000 32 H 1.774040 0.000000 33 H 2.578826 3.109055 0.000000 34 H 3.488248 2.396849 3.056307 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3034214 0.2994065 0.2961361 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1669734794 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004490 0.013558 -0.000613 Rot= 1.000000 -0.000884 -0.000222 -0.000259 Ang= -0.11 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941563397 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001099117 -0.002445747 -0.001013729 2 6 -0.001585002 0.003281706 0.001450079 3 6 -0.000016846 0.002147184 0.000390440 4 1 0.000467348 -0.002864506 -0.000681239 5 6 0.000005715 0.000042985 -0.000073486 6 1 0.000039391 -0.000009311 0.000010050 7 1 0.000041658 -0.000008206 -0.000009191 8 1 -0.000081296 0.000046489 -0.000015361 9 14 0.000026231 -0.000069161 -0.000006132 10 6 -0.000024192 0.000024050 0.000065036 11 1 0.000006898 -0.000012138 -0.000005174 12 1 -0.000028519 0.000004724 -0.000012725 13 1 0.000000633 -0.000013813 -0.000029341 14 6 0.000007194 0.000077355 -0.000046021 15 1 -0.000000103 -0.000035623 0.000007259 16 1 -0.000008331 -0.000012982 0.000007894 17 1 0.000007142 -0.000009460 0.000011852 18 6 0.000021999 0.000017878 -0.000005658 19 6 -0.000064946 -0.000012665 -0.000020123 20 6 0.000025960 -0.000004008 0.000060847 21 6 0.000052275 0.000016476 -0.000060680 22 6 -0.000074286 -0.000016945 -0.000020731 23 6 0.000034693 -0.000014745 0.000058755 24 1 0.000005686 0.000005804 -0.000011982 25 1 0.000016446 0.000001888 0.000003888 26 1 -0.000010350 -0.000002674 0.000011177 27 1 -0.000002904 0.000006641 -0.000011910 28 1 0.000017323 -0.000002207 0.000001567 29 6 -0.000012577 -0.000058617 -0.000032292 30 1 0.000001804 0.000014659 0.000000575 31 1 -0.000002764 0.000015509 0.000019226 32 1 -0.000004279 0.000000395 -0.000026010 33 1 -0.000007533 -0.000032157 -0.000032719 34 1 0.000046417 -0.000078779 0.000015859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003281706 RMS 0.000605061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002339263 RMS 0.000282782 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 34 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.91D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.1467D+00 5.0996D-01 Trust test= 1.01D+00 RLast= 1.70D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00116 0.00160 0.00253 0.00261 Eigenvalues --- 0.00295 0.01077 0.01218 0.01956 0.02009 Eigenvalues --- 0.02088 0.02135 0.02144 0.02396 0.02488 Eigenvalues --- 0.02643 0.02697 0.02734 0.02803 0.03017 Eigenvalues --- 0.03274 0.03419 0.03587 0.04069 0.04256 Eigenvalues --- 0.05077 0.05214 0.05357 0.05411 0.05451 Eigenvalues --- 0.07109 0.07135 0.08358 0.08886 0.11842 Eigenvalues --- 0.11967 0.12518 0.12647 0.13052 0.14087 Eigenvalues --- 0.14111 0.14161 0.14453 0.14728 0.15203 Eigenvalues --- 0.15380 0.15875 0.15972 0.15980 0.16019 Eigenvalues --- 0.16058 0.16111 0.16271 0.16581 0.16997 Eigenvalues --- 0.17331 0.18451 0.18989 0.19026 0.19545 Eigenvalues --- 0.19827 0.19980 0.21932 0.22022 0.23430 Eigenvalues --- 0.28311 0.32124 0.32311 0.33575 0.33690 Eigenvalues --- 0.33816 0.33918 0.33980 0.33992 0.34049 Eigenvalues --- 0.34059 0.34101 0.34188 0.34424 0.34627 Eigenvalues --- 0.34634 0.34935 0.35122 0.35125 0.35134 Eigenvalues --- 0.35159 0.35217 0.36101 0.40553 0.41379 Eigenvalues --- 0.42309 0.45588 0.45683 0.46425 0.59747 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.80594439D-06 EMin= 8.53516543D-04 Quartic linear search produced a step of 0.03880. Iteration 1 RMS(Cart)= 0.00505659 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53203 -0.00007 0.00000 -0.00018 -0.00018 2.53185 R2 2.84042 0.00004 -0.00002 0.00009 0.00007 2.84049 R3 2.06164 0.00000 0.00001 -0.00002 -0.00002 2.06162 R4 2.85635 0.00006 0.00009 0.00032 0.00042 2.85677 R5 2.06411 -0.00004 0.00000 -0.00013 -0.00013 2.06398 R6 2.07927 0.00002 -0.00003 0.00008 0.00006 2.07933 R7 2.91230 -0.00010 0.00006 -0.00028 -0.00022 2.91208 R8 3.64254 -0.00004 -0.00002 -0.00051 -0.00053 3.64201 R9 2.07281 0.00001 -0.00001 0.00002 0.00001 2.07283 R10 2.07028 0.00002 0.00000 0.00011 0.00011 2.07039 R11 2.07083 0.00005 -0.00001 0.00013 0.00012 2.07095 R12 3.57596 0.00005 0.00002 0.00023 0.00025 3.57621 R13 3.57972 0.00003 -0.00002 0.00012 0.00010 3.57982 R14 3.58526 0.00002 0.00002 0.00010 0.00012 3.58538 R15 2.07213 -0.00001 0.00001 -0.00006 -0.00005 2.07208 R16 2.07033 0.00003 -0.00001 0.00011 0.00010 2.07043 R17 2.07129 0.00000 0.00000 -0.00001 0.00000 2.07129 R18 2.07182 -0.00002 0.00000 -0.00006 -0.00006 2.07176 R19 2.07245 -0.00001 0.00000 -0.00005 -0.00005 2.07240 R20 2.07111 -0.00001 0.00000 -0.00003 -0.00004 2.07108 R21 2.66231 -0.00002 0.00001 -0.00003 -0.00003 2.66228 R22 2.65819 0.00002 0.00000 0.00005 0.00005 2.65824 R23 2.63614 0.00002 -0.00001 0.00005 0.00004 2.63618 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R25 2.63934 -0.00004 0.00001 -0.00008 -0.00007 2.63926 R26 2.05473 0.00000 0.00000 0.00001 0.00001 2.05473 R27 2.63614 0.00004 -0.00001 0.00008 0.00007 2.63621 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63988 -0.00003 0.00001 -0.00007 -0.00006 2.63982 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05503 -0.00001 0.00000 -0.00002 -0.00002 2.05501 R32 2.07676 -0.00001 0.00000 -0.00005 -0.00006 2.07671 R33 2.07659 0.00001 -0.00001 0.00007 0.00006 2.07664 R34 2.07061 0.00002 -0.00001 0.00005 0.00004 2.07065 A1 2.17710 0.00003 0.00002 0.00023 0.00025 2.17735 A2 2.08457 0.00001 -0.00005 0.00007 0.00002 2.08459 A3 2.02115 -0.00004 0.00002 -0.00031 -0.00029 2.02086 A4 2.21597 0.00003 -0.00005 -0.00001 -0.00007 2.21590 A5 2.04783 0.00010 0.00009 0.00029 0.00037 2.04820 A6 2.01721 -0.00006 0.00008 -0.00019 -0.00013 2.01708 A7 1.87606 0.00001 0.00004 -0.00049 -0.00047 1.87559 A8 1.99539 -0.00030 -0.00045 -0.00026 -0.00071 1.99468 A9 1.92357 0.00038 0.00063 0.00078 0.00141 1.92499 A10 1.89447 -0.00075 -0.00111 0.00073 -0.00039 1.89408 A11 1.80179 0.00082 0.00098 -0.00069 0.00029 1.80208 A12 1.96012 -0.00007 0.00003 -0.00013 -0.00010 1.96002 A13 1.93592 0.00003 0.00000 0.00012 0.00012 1.93604 A14 1.93873 0.00001 0.00004 0.00018 0.00021 1.93894 A15 1.95329 -0.00011 -0.00004 -0.00060 -0.00065 1.95265 A16 1.88815 -0.00003 0.00000 -0.00037 -0.00037 1.88778 A17 1.87131 0.00004 -0.00002 0.00026 0.00025 1.87155 A18 1.87328 0.00006 0.00002 0.00043 0.00045 1.87373 A19 1.93563 0.00001 0.00025 0.00006 0.00032 1.93594 A20 1.90564 0.00001 -0.00006 0.00032 0.00027 1.90591 A21 1.89211 -0.00002 -0.00010 -0.00037 -0.00047 1.89164 A22 1.91258 -0.00001 -0.00001 -0.00011 -0.00013 1.91245 A23 1.91635 0.00002 -0.00011 0.00022 0.00011 1.91646 A24 1.90108 -0.00001 0.00003 -0.00013 -0.00011 1.90098 A25 1.93745 0.00000 -0.00010 0.00013 0.00003 1.93748 A26 1.92443 0.00001 0.00012 0.00010 0.00022 1.92464 A27 1.96409 -0.00002 0.00002 -0.00023 -0.00021 1.96388 A28 1.87720 0.00000 -0.00005 0.00003 -0.00002 1.87718 A29 1.87904 0.00001 -0.00002 0.00015 0.00013 1.87917 A30 1.87835 0.00000 0.00003 -0.00018 -0.00015 1.87821 A31 1.93454 -0.00004 0.00004 -0.00033 -0.00028 1.93426 A32 1.95135 -0.00001 0.00000 0.00016 0.00016 1.95151 A33 1.93772 -0.00001 -0.00005 -0.00011 -0.00015 1.93756 A34 1.87429 0.00002 0.00000 0.00013 0.00013 1.87442 A35 1.88367 0.00002 0.00001 0.00009 0.00010 1.88377 A36 1.87934 0.00001 -0.00001 0.00007 0.00007 1.87941 A37 2.10319 -0.00005 0.00001 -0.00023 -0.00022 2.10297 A38 2.13475 0.00006 0.00000 0.00025 0.00025 2.13500 A39 2.04523 0.00000 -0.00001 -0.00002 -0.00003 2.04520 A40 2.12317 0.00001 0.00000 0.00004 0.00005 2.12321 A41 2.09194 0.00001 -0.00001 0.00011 0.00010 2.09204 A42 2.06807 -0.00002 0.00000 -0.00015 -0.00015 2.06793 A43 2.09377 -0.00001 0.00000 -0.00004 -0.00004 2.09373 A44 2.09400 -0.00001 0.00000 -0.00007 -0.00007 2.09393 A45 2.09542 0.00002 -0.00001 0.00011 0.00010 2.09552 A46 2.08728 0.00000 0.00000 0.00001 0.00000 2.08729 A47 2.09738 0.00002 -0.00001 0.00010 0.00009 2.09747 A48 2.09852 -0.00002 0.00001 -0.00010 -0.00009 2.09843 A49 2.09517 0.00001 0.00000 0.00003 0.00002 2.09519 A50 2.09581 -0.00002 0.00001 -0.00012 -0.00012 2.09570 A51 2.09221 0.00001 -0.00001 0.00010 0.00009 2.09230 A52 2.12176 -0.00001 0.00001 -0.00002 -0.00002 2.12175 A53 2.09077 -0.00001 0.00001 -0.00005 -0.00004 2.09072 A54 2.07066 0.00001 -0.00001 0.00007 0.00006 2.07071 A55 1.94617 0.00001 0.00000 -0.00006 -0.00006 1.94611 A56 1.94572 -0.00003 0.00000 -0.00017 -0.00017 1.94555 A57 1.94521 0.00003 -0.00001 0.00024 0.00023 1.94544 A58 1.85758 0.00001 0.00000 0.00005 0.00005 1.85762 A59 1.88250 -0.00002 0.00000 -0.00003 -0.00004 1.88247 A60 1.88274 0.00000 0.00001 -0.00003 -0.00002 1.88272 D1 3.10728 0.00063 0.00092 0.00113 0.00204 3.10932 D2 0.04002 -0.00060 -0.00067 -0.00030 -0.00096 0.03905 D3 -0.06457 0.00060 0.00080 0.00066 0.00146 -0.06311 D4 -3.13183 -0.00062 -0.00078 -0.00076 -0.00154 -3.13338 D5 2.07341 0.00000 -0.00017 0.00198 0.00182 2.07522 D6 -2.13627 -0.00001 -0.00017 0.00189 0.00172 -2.13454 D7 -0.03143 -0.00001 -0.00016 0.00190 0.00174 -0.02969 D8 -1.03892 0.00002 -0.00006 0.00243 0.00237 -1.03654 D9 1.03460 0.00002 -0.00005 0.00234 0.00228 1.03688 D10 3.13943 0.00002 -0.00005 0.00235 0.00230 -3.14145 D11 2.87979 -0.00234 0.00000 0.00000 0.00000 2.87979 D12 0.77564 -0.00121 0.00168 -0.00041 0.00128 0.77692 D13 -1.45164 -0.00119 0.00146 -0.00068 0.00079 -1.45085 D14 -0.33501 -0.00113 0.00156 0.00142 0.00298 -0.33203 D15 -2.43915 0.00001 0.00324 0.00101 0.00425 -2.43490 D16 1.61675 0.00002 0.00303 0.00074 0.00377 1.62051 D17 0.97028 -0.00031 -0.00017 0.00184 0.00167 0.97196 D18 3.07092 -0.00031 -0.00015 0.00157 0.00143 3.07235 D19 -1.11878 -0.00031 -0.00012 0.00183 0.00171 -1.11706 D20 -1.12360 0.00042 0.00090 0.00212 0.00301 -1.12059 D21 0.97704 0.00041 0.00093 0.00185 0.00277 0.97981 D22 3.07052 0.00042 0.00095 0.00211 0.00305 3.07358 D23 -3.10444 -0.00009 0.00035 0.00259 0.00294 -3.10150 D24 -1.00380 -0.00010 0.00038 0.00232 0.00270 -1.00110 D25 1.08969 -0.00009 0.00040 0.00258 0.00298 1.09267 D26 1.20784 -0.00024 -0.00034 0.00314 0.00279 1.21064 D27 -0.90136 -0.00024 -0.00045 0.00303 0.00258 -0.89878 D28 -2.97022 -0.00022 -0.00039 0.00321 0.00282 -2.96739 D29 -3.07594 0.00035 0.00044 0.00256 0.00301 -3.07294 D30 1.09804 0.00034 0.00034 0.00244 0.00279 1.10082 D31 -0.97082 0.00037 0.00040 0.00263 0.00304 -0.96778 D32 -1.03878 -0.00009 -0.00028 0.00295 0.00267 -1.03611 D33 3.13520 -0.00009 -0.00039 0.00284 0.00245 3.13766 D34 1.06635 -0.00007 -0.00033 0.00303 0.00270 1.06905 D35 -3.11302 -0.00002 -0.00079 -0.00689 -0.00769 -3.12071 D36 -1.03451 -0.00001 -0.00084 -0.00672 -0.00755 -1.04207 D37 1.06281 -0.00002 -0.00071 -0.00702 -0.00773 1.05508 D38 -1.00792 0.00000 -0.00071 -0.00652 -0.00724 -1.01516 D39 1.07059 0.00000 -0.00076 -0.00635 -0.00710 1.06349 D40 -3.11527 -0.00001 -0.00063 -0.00665 -0.00728 -3.12255 D41 1.07946 -0.00001 -0.00076 -0.00662 -0.00737 1.07209 D42 -3.12521 0.00000 -0.00080 -0.00644 -0.00724 -3.13245 D43 -1.02788 -0.00001 -0.00067 -0.00675 -0.00742 -1.03530 D44 -3.13232 0.00001 -0.00014 -0.00034 -0.00049 -3.13280 D45 -1.04171 0.00001 -0.00012 -0.00029 -0.00041 -1.04212 D46 1.05747 0.00001 -0.00016 -0.00016 -0.00032 1.05715 D47 1.02766 0.00000 -0.00041 -0.00055 -0.00097 1.02669 D48 3.11826 0.00000 -0.00038 -0.00051 -0.00089 3.11737 D49 -1.06574 0.00001 -0.00043 -0.00038 -0.00080 -1.06654 D50 -1.06907 -0.00002 -0.00029 -0.00068 -0.00096 -1.07003 D51 1.02153 -0.00002 -0.00026 -0.00063 -0.00089 1.02064 D52 3.12072 -0.00001 -0.00030 -0.00050 -0.00080 3.11992 D53 1.10254 0.00000 0.00019 0.00344 0.00363 1.10617 D54 -2.03413 0.00000 0.00026 0.00375 0.00401 -2.03012 D55 -3.06360 0.00001 0.00037 0.00342 0.00379 -3.05981 D56 0.08292 0.00001 0.00044 0.00373 0.00417 0.08709 D57 -0.96920 0.00000 0.00030 0.00333 0.00364 -0.96557 D58 2.17731 0.00000 0.00037 0.00365 0.00402 2.18133 D59 -3.13667 -0.00001 0.00007 0.00002 0.00010 -3.13658 D60 0.00696 0.00000 0.00007 0.00012 0.00019 0.00716 D61 0.00024 -0.00001 0.00001 -0.00027 -0.00027 -0.00003 D62 -3.13931 0.00000 0.00001 -0.00017 -0.00017 -3.13948 D63 3.13761 0.00000 -0.00007 -0.00020 -0.00027 3.13734 D64 -0.00622 0.00000 -0.00006 -0.00033 -0.00039 -0.00661 D65 0.00079 0.00000 0.00000 0.00011 0.00010 0.00089 D66 3.14015 0.00000 0.00001 -0.00003 -0.00002 3.14013 D67 -0.00094 0.00000 -0.00001 0.00024 0.00023 -0.00071 D68 -3.14096 0.00001 -0.00001 0.00029 0.00028 -3.14069 D69 3.13864 0.00000 -0.00001 0.00014 0.00013 3.13877 D70 -0.00139 0.00000 -0.00001 0.00019 0.00018 -0.00121 D71 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00059 D72 -3.14046 0.00000 0.00000 0.00005 0.00005 -3.14041 D73 3.14063 0.00000 0.00000 -0.00007 -0.00007 3.14056 D74 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D75 0.00040 0.00000 0.00000 -0.00014 -0.00014 0.00026 D76 -3.14072 0.00000 0.00000 0.00004 0.00004 -3.14068 D77 3.14147 0.00000 0.00001 -0.00022 -0.00021 3.14126 D78 0.00035 0.00000 0.00000 -0.00004 -0.00004 0.00032 D79 -0.00112 0.00000 0.00000 0.00010 0.00010 -0.00102 D80 -3.14050 0.00000 -0.00001 0.00023 0.00022 -3.14028 D81 3.14000 0.00000 0.00000 -0.00008 -0.00008 3.13992 D82 0.00062 0.00000 -0.00001 0.00005 0.00004 0.00066 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.017833 0.001800 NO RMS Displacement 0.005056 0.001200 NO Predicted change in Energy=-1.149977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619737 -0.181983 0.728169 2 6 0 0.631269 0.295928 0.768633 3 6 0 1.606829 0.193125 1.918878 4 1 0 2.605307 0.440234 1.528097 5 6 0 1.668815 -1.199934 2.574806 6 1 0 1.897910 -1.973200 1.831335 7 1 0 2.439248 -1.235422 3.352962 8 1 0 0.717003 -1.472914 3.044419 9 14 0 1.276272 1.591955 3.202770 10 6 0 -0.361703 1.306395 4.106572 11 1 0 -0.561483 2.112635 4.822371 12 1 0 -1.191456 1.286325 3.391384 13 1 0 -0.376959 0.359790 4.658923 14 6 0 1.224418 3.260299 2.306929 15 1 0 1.046287 4.077762 3.015422 16 1 0 2.167336 3.474477 1.789517 17 1 0 0.422743 3.280509 1.559900 18 6 0 2.704967 1.608199 4.451096 19 6 0 4.017322 1.902566 4.031765 20 6 0 5.086535 1.915430 4.927677 21 6 0 4.868613 1.632571 6.277899 22 6 0 3.578948 1.337822 6.720593 23 6 0 2.514511 1.326279 5.816015 24 1 0 1.518473 1.094797 6.186021 25 1 0 3.400244 1.117277 7.770227 26 1 0 5.699099 1.642701 6.979276 27 1 0 6.088449 2.147110 4.574470 28 1 0 4.214134 2.129249 2.984957 29 6 0 -1.563029 -0.016791 -0.430404 30 1 0 -1.859110 -0.988162 -0.850472 31 1 0 -2.491309 0.485741 -0.124843 32 1 0 -1.110343 0.573337 -1.235061 33 1 0 -1.000334 -0.760281 1.571328 34 1 0 0.974607 0.876803 -0.090221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339796 0.000000 3 C 2.552664 1.511738 0.000000 4 H 3.380525 2.120008 1.100332 0.000000 5 C 3.111875 2.564443 1.541005 2.159344 0.000000 6 H 3.280850 2.807607 2.187545 2.533185 1.096893 7 H 4.166133 3.506077 2.188667 2.483049 1.095606 8 H 2.969577 2.883636 2.198708 3.086270 1.095902 9 Si 3.586830 2.832090 1.927270 2.428441 2.888437 10 C 3.700737 3.626138 3.146505 4.025160 3.570854 11 H 4.693736 4.599552 4.100776 4.865976 4.582455 12 H 3.094431 3.343955 3.345708 4.313133 3.876781 13 H 3.975334 4.019323 3.386892 4.324633 3.310812 14 C 4.212208 3.392001 3.115185 3.235151 4.490314 15 H 5.113960 4.418435 4.075171 4.227799 5.332518 16 H 4.718468 3.674899 3.331393 3.076816 4.766059 17 H 3.710444 3.094723 3.326089 3.582145 4.759948 18 C 5.302697 4.425247 3.101688 3.149285 3.532659 19 C 6.063119 4.969373 3.632761 3.224990 4.154963 20 C 7.388948 6.306332 4.911981 4.459803 5.188670 21 C 8.013370 7.077691 5.631367 5.394891 5.654616 22 C 7.473146 6.723108 5.315642 5.358700 5.222678 23 C 6.163160 5.484915 4.158797 4.379448 4.195520 24 H 5.999188 5.547379 4.362262 4.827621 4.281269 25 H 8.212119 7.573913 6.189400 6.328863 5.946403 26 H 9.073781 8.128271 6.667501 6.382228 6.612346 27 H 8.075795 6.905945 5.563734 4.932149 5.893600 28 H 5.813880 4.594571 3.418061 2.750189 4.210740 29 C 1.503123 2.520005 3.951101 4.628134 4.569019 30 H 2.162886 3.236104 4.591021 5.256321 4.921751 31 H 2.162467 3.253432 4.588808 5.358150 5.237961 32 H 2.159971 2.669261 4.180302 4.632365 5.038184 33 H 1.090962 2.102861 2.797691 3.800493 2.885242 34 H 2.081520 1.092212 2.214407 2.338531 3.449222 6 7 8 9 10 6 H 0.000000 7 H 1.775587 0.000000 8 H 1.765332 1.765709 0.000000 9 Si 3.870089 3.060904 3.119500 0.000000 10 C 4.586752 3.856694 3.164860 1.892449 0.000000 11 H 5.629294 4.730015 4.201405 2.504308 1.096496 12 H 4.754202 4.420712 3.372833 2.493725 1.095622 13 H 4.314293 3.490166 2.676225 2.524239 1.096077 14 C 5.298046 4.772998 4.817123 1.894358 3.093903 15 H 6.224263 5.503108 5.560510 2.503443 3.294467 16 H 5.454496 4.970055 5.306122 2.516976 4.057753 17 H 5.463630 5.260704 4.988529 2.505743 3.316326 18 C 4.510089 3.059851 3.927340 1.897301 3.100685 19 C 4.935115 3.577438 4.822948 2.880463 4.420053 20 C 5.905599 4.406328 5.841262 4.195002 5.543323 21 C 6.449697 4.762610 6.110262 4.728952 5.672500 22 C 6.139511 4.388787 5.441069 4.212123 4.728934 23 C 5.210032 3.554520 4.329927 2.903940 3.345922 24 H 5.340400 3.782060 4.135839 3.034076 2.811395 25 H 6.861377 5.096169 6.020144 5.059471 5.254558 26 H 7.350175 5.662189 7.071877 5.816011 6.715568 27 H 6.485550 5.123502 6.655679 5.034561 6.521517 28 H 4.850343 3.821866 5.020861 2.994523 4.782614 29 C 4.573959 5.640668 4.403775 4.883610 4.876286 30 H 4.719914 6.017131 4.694839 5.737280 5.663877 31 H 5.397987 6.274386 4.916687 5.146978 4.807657 32 H 4.993718 6.076278 5.083334 5.140803 5.443426 33 H 3.152553 3.902653 2.372148 3.657533 3.332636 34 H 3.559127 4.296763 3.926003 3.383228 4.425307 11 12 13 14 15 11 H 0.000000 12 H 1.768440 0.000000 13 H 1.770093 1.768764 0.000000 14 C 3.291508 3.302887 4.063156 0.000000 15 H 3.116362 3.597355 4.306975 1.096330 0.000000 16 H 4.301077 4.316882 4.940466 1.096668 1.767355 17 H 3.602269 3.152260 4.332905 1.095967 1.772840 18 C 3.325958 4.050766 3.331664 3.085274 3.303198 19 C 4.651305 5.284052 4.699275 3.552296 3.819878 20 C 5.652440 6.493777 5.687003 4.857256 4.965480 21 C 5.642248 6.721331 5.635342 5.630121 5.588639 22 C 4.620254 5.817477 4.566862 5.359119 5.258320 23 C 3.326774 4.428840 3.260915 4.209330 4.191617 24 H 2.687332 3.897486 2.542622 4.452328 4.378782 25 H 5.037447 6.347169 4.951895 6.258945 6.075669 26 H 6.638371 7.776871 6.629358 6.668600 6.579538 27 H 6.654640 7.425473 6.708438 5.480851 5.619736 28 H 5.116921 5.485992 5.197238 3.267629 3.719259 29 C 5.755797 4.054903 5.239258 5.099233 5.953790 30 H 6.593931 4.859258 5.862352 6.125907 7.003574 31 H 5.553912 3.833328 5.231706 5.236250 5.939568 32 H 6.274008 4.681765 5.943274 5.021610 5.915966 33 H 4.360678 2.745492 3.343111 4.653567 5.448001 34 H 5.293431 4.120814 4.964715 3.389658 4.460525 16 17 18 19 20 16 H 0.000000 17 H 1.770298 0.000000 18 C 3.294851 4.045267 0.000000 19 C 3.304697 4.574914 1.408817 0.000000 20 C 4.560745 5.912387 2.448139 1.395005 0.000000 21 C 5.552935 6.688870 2.831813 2.417170 1.396639 22 C 5.556388 6.353614 2.446950 2.782248 2.412674 23 C 4.576895 5.129232 1.406682 2.402934 2.784160 24 H 5.041145 5.232491 2.163635 3.396698 3.871425 25 H 6.545635 7.218951 3.426521 3.869569 3.400105 26 H 6.539293 7.738992 3.918892 3.403488 2.158397 27 H 4.989287 6.517089 3.428351 2.154970 1.087319 28 H 2.725454 4.210800 2.167635 1.089003 2.140318 29 C 5.570694 4.333219 6.684716 7.398324 8.755525 30 H 6.564827 5.407245 7.461803 8.168537 9.489985 31 H 5.856646 4.375019 7.014301 7.851564 9.219310 32 H 5.320514 4.182218 6.925309 7.469890 8.842050 33 H 5.292912 4.284071 5.256616 6.190426 7.448119 34 H 3.421100 2.967365 4.914534 5.225043 6.570083 21 22 23 24 25 21 C 0.000000 22 C 1.395024 0.000000 23 C 2.418459 1.396933 0.000000 24 H 3.394271 2.142518 1.087465 0.000000 25 H 2.156079 1.087339 2.155725 2.459934 0.000000 26 H 1.087079 2.157524 3.405129 4.290348 2.487249 27 H 2.157410 3.399762 3.871463 4.958743 4.301146 28 H 3.393891 3.871020 3.398288 4.310857 4.958358 29 C 9.438630 8.911322 7.579441 7.382978 9.652489 30 H 10.146140 9.607481 8.302243 8.078305 10.315528 31 H 9.822361 9.188800 7.813996 7.501754 9.871239 32 H 9.659941 9.266408 7.963929 7.890187 10.086450 33 H 7.894434 7.203248 5.892812 5.575042 7.830495 34 H 7.502494 7.306320 6.120208 6.303533 8.229713 26 27 28 29 30 26 H 0.000000 27 H 2.487793 0.000000 28 H 4.289107 2.457626 0.000000 29 C 10.506940 9.395549 7.045978 0.000000 30 H 11.196112 10.120455 7.830266 1.098945 0.000000 31 H 10.903662 9.922496 7.571985 1.098913 1.760285 32 H 10.723217 9.383497 6.969898 1.095741 1.773933 33 H 8.938827 8.229375 6.126860 2.208243 2.579640 34 H 8.537284 7.037357 4.638952 2.711795 3.476496 31 32 33 34 31 H 0.000000 32 H 1.774070 0.000000 33 H 2.579258 3.109093 0.000000 34 H 3.488080 2.397867 3.056334 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3030990 0.2992875 0.2961084 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1083897962 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000631 0.000606 0.000397 Rot= 1.000000 -0.000079 -0.000085 -0.000098 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941564528 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001011470 -0.002469917 -0.001035777 2 6 -0.001431250 0.003184034 0.001468585 3 6 -0.000006623 0.002121365 0.000223158 4 1 0.000446850 -0.002810485 -0.000633710 5 6 -0.000007938 -0.000011524 -0.000000321 6 1 0.000002262 -0.000003688 0.000003828 7 1 0.000000168 -0.000000545 -0.000001780 8 1 0.000002103 0.000000197 -0.000005400 9 14 0.000014536 -0.000000061 -0.000007104 10 6 -0.000005748 -0.000005275 0.000007643 11 1 0.000000511 -0.000000520 -0.000003459 12 1 -0.000001574 -0.000004564 -0.000008464 13 1 -0.000001896 0.000000313 -0.000000484 14 6 0.000001882 0.000028952 -0.000011598 15 1 -0.000000336 -0.000006587 0.000005067 16 1 -0.000002586 -0.000007109 0.000002809 17 1 0.000003451 -0.000006793 0.000003858 18 6 0.000014464 -0.000003437 -0.000010241 19 6 -0.000041475 -0.000002313 -0.000015179 20 6 0.000015380 -0.000008792 0.000037837 21 6 0.000027991 0.000012748 -0.000029062 22 6 -0.000038059 -0.000006032 -0.000008619 23 6 0.000017315 0.000001787 0.000025917 24 1 -0.000005581 -0.000000789 -0.000003382 25 1 0.000006982 -0.000002276 0.000000889 26 1 -0.000004216 -0.000003335 0.000006364 27 1 -0.000001987 0.000000332 -0.000004215 28 1 0.000003020 0.000001010 0.000001539 29 6 -0.000014617 -0.000000896 -0.000010064 30 1 0.000003818 0.000002025 0.000001746 31 1 0.000000673 0.000003216 0.000001852 32 1 0.000001454 0.000000529 -0.000000913 33 1 -0.000015771 -0.000000691 -0.000002162 34 1 0.000005327 -0.000000877 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184034 RMS 0.000590787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262821 RMS 0.000272550 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 34 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.13D-06 DEPred=-1.15D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.1467D+00 8.4955D-02 Trust test= 9.84D-01 RLast= 2.83D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00088 0.00116 0.00164 0.00252 0.00258 Eigenvalues --- 0.00296 0.01039 0.01219 0.01951 0.02010 Eigenvalues --- 0.02088 0.02135 0.02144 0.02396 0.02488 Eigenvalues --- 0.02643 0.02698 0.02734 0.02828 0.03020 Eigenvalues --- 0.03290 0.03431 0.03585 0.04071 0.04255 Eigenvalues --- 0.05076 0.05219 0.05361 0.05409 0.05447 Eigenvalues --- 0.07109 0.07135 0.08393 0.08865 0.11851 Eigenvalues --- 0.11958 0.12572 0.12707 0.13084 0.14027 Eigenvalues --- 0.14095 0.14151 0.14453 0.14668 0.14988 Eigenvalues --- 0.15444 0.15869 0.15970 0.15979 0.16019 Eigenvalues --- 0.16057 0.16106 0.16271 0.16579 0.17017 Eigenvalues --- 0.17334 0.18430 0.19001 0.19013 0.19553 Eigenvalues --- 0.19827 0.19987 0.21923 0.22022 0.23431 Eigenvalues --- 0.28458 0.32115 0.32312 0.33573 0.33688 Eigenvalues --- 0.33820 0.33918 0.33978 0.33992 0.34022 Eigenvalues --- 0.34057 0.34103 0.34188 0.34424 0.34616 Eigenvalues --- 0.34628 0.34935 0.35122 0.35125 0.35134 Eigenvalues --- 0.35160 0.35223 0.36108 0.40443 0.41382 Eigenvalues --- 0.42234 0.45577 0.45661 0.46428 0.59702 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.27738679D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97828 0.02172 Iteration 1 RMS(Cart)= 0.00045125 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53185 -0.00001 0.00000 -0.00002 -0.00002 2.53183 R2 2.84049 0.00001 0.00000 0.00005 0.00004 2.84054 R3 2.06162 0.00000 0.00000 0.00001 0.00001 2.06163 R4 2.85677 0.00001 -0.00001 0.00004 0.00003 2.85680 R5 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R6 2.07933 0.00000 0.00000 -0.00001 -0.00001 2.07932 R7 2.91208 0.00001 0.00000 0.00005 0.00005 2.91213 R8 3.64201 -0.00001 0.00001 -0.00006 -0.00005 3.64196 R9 2.07283 0.00000 0.00000 0.00000 0.00000 2.07282 R10 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 R11 2.07095 0.00000 0.00000 -0.00002 -0.00002 2.07093 R12 3.57621 0.00001 -0.00001 0.00005 0.00004 3.57625 R13 3.57982 0.00001 0.00000 0.00004 0.00004 3.57986 R14 3.58538 0.00000 0.00000 -0.00004 -0.00004 3.58534 R15 2.07208 0.00000 0.00000 -0.00001 -0.00001 2.07206 R16 2.07043 0.00001 0.00000 0.00003 0.00002 2.07045 R17 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R18 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07176 R19 2.07240 0.00000 0.00000 -0.00001 -0.00001 2.07239 R20 2.07108 0.00000 0.00000 -0.00002 -0.00002 2.07106 R21 2.66228 -0.00002 0.00000 -0.00004 -0.00004 2.66224 R22 2.65824 0.00001 0.00000 0.00002 0.00002 2.65826 R23 2.63618 0.00002 0.00000 0.00005 0.00005 2.63623 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R25 2.63926 -0.00002 0.00000 -0.00005 -0.00005 2.63922 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63621 0.00002 0.00000 0.00005 0.00005 2.63626 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63982 -0.00002 0.00000 -0.00004 -0.00004 2.63978 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05501 0.00000 0.00000 0.00001 0.00001 2.05502 R32 2.07671 0.00000 0.00000 -0.00001 -0.00001 2.07669 R33 2.07664 0.00000 0.00000 0.00001 0.00000 2.07665 R34 2.07065 0.00000 0.00000 0.00000 0.00000 2.07065 A1 2.17735 0.00000 -0.00001 -0.00001 -0.00002 2.17734 A2 2.08459 0.00002 0.00000 0.00012 0.00012 2.08471 A3 2.02086 -0.00001 0.00001 -0.00011 -0.00010 2.02076 A4 2.21590 0.00002 0.00000 0.00006 0.00006 2.21596 A5 2.04820 0.00007 -0.00001 0.00001 0.00000 2.04821 A6 2.01708 -0.00002 0.00000 -0.00005 -0.00005 2.01703 A7 1.87559 0.00003 0.00001 -0.00002 -0.00001 1.87557 A8 1.99468 -0.00023 0.00002 -0.00007 -0.00005 1.99462 A9 1.92499 0.00027 -0.00003 -0.00007 -0.00010 1.92489 A10 1.89408 -0.00076 0.00001 -0.00002 -0.00001 1.89408 A11 1.80208 0.00081 -0.00001 0.00018 0.00018 1.80226 A12 1.96002 -0.00003 0.00000 0.00002 0.00002 1.96004 A13 1.93604 0.00001 0.00000 0.00004 0.00004 1.93608 A14 1.93894 0.00000 0.00000 0.00000 -0.00001 1.93894 A15 1.95265 0.00000 0.00001 -0.00006 -0.00005 1.95260 A16 1.88778 0.00000 0.00001 -0.00003 -0.00002 1.88776 A17 1.87155 0.00000 -0.00001 0.00001 0.00001 1.87156 A18 1.87373 0.00000 -0.00001 0.00004 0.00003 1.87376 A19 1.93594 -0.00001 -0.00001 -0.00021 -0.00022 1.93572 A20 1.90591 0.00001 -0.00001 0.00005 0.00004 1.90595 A21 1.89164 0.00000 0.00001 0.00005 0.00006 1.89169 A22 1.91245 0.00000 0.00000 0.00002 0.00002 1.91248 A23 1.91646 0.00001 0.00000 0.00014 0.00014 1.91660 A24 1.90098 -0.00001 0.00000 -0.00004 -0.00004 1.90094 A25 1.93748 0.00000 0.00000 0.00009 0.00009 1.93757 A26 1.92464 -0.00001 0.00000 -0.00015 -0.00015 1.92449 A27 1.96388 0.00000 0.00000 0.00002 0.00003 1.96390 A28 1.87718 0.00000 0.00000 0.00003 0.00003 1.87721 A29 1.87917 0.00000 0.00000 0.00003 0.00003 1.87920 A30 1.87821 0.00000 0.00000 -0.00002 -0.00002 1.87819 A31 1.93426 -0.00001 0.00001 -0.00006 -0.00006 1.93420 A32 1.95151 -0.00001 0.00000 -0.00004 -0.00004 1.95146 A33 1.93756 -0.00001 0.00000 -0.00004 -0.00004 1.93753 A34 1.87442 0.00001 0.00000 0.00006 0.00005 1.87447 A35 1.88377 0.00001 0.00000 0.00006 0.00006 1.88383 A36 1.87941 0.00001 0.00000 0.00003 0.00003 1.87944 A37 2.10297 -0.00002 0.00000 -0.00009 -0.00008 2.10289 A38 2.13500 0.00001 -0.00001 0.00007 0.00007 2.13507 A39 2.04520 0.00000 0.00000 0.00002 0.00002 2.04522 A40 2.12321 0.00000 0.00000 0.00000 0.00000 2.12322 A41 2.09204 0.00000 0.00000 0.00003 0.00002 2.09207 A42 2.06793 0.00000 0.00000 -0.00003 -0.00002 2.06790 A43 2.09373 0.00000 0.00000 -0.00001 -0.00001 2.09372 A44 2.09393 0.00000 0.00000 -0.00003 -0.00003 2.09390 A45 2.09552 0.00001 0.00000 0.00004 0.00004 2.09557 A46 2.08729 0.00000 0.00000 0.00000 0.00000 2.08728 A47 2.09747 0.00001 0.00000 0.00005 0.00005 2.09752 A48 2.09843 -0.00001 0.00000 -0.00005 -0.00005 2.09838 A49 2.09519 0.00000 0.00000 0.00001 0.00001 2.09520 A50 2.09570 -0.00001 0.00000 -0.00006 -0.00005 2.09564 A51 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A52 2.12175 0.00000 0.00000 -0.00002 -0.00002 2.12173 A53 2.09072 0.00000 0.00000 -0.00003 -0.00003 2.09069 A54 2.07071 0.00001 0.00000 0.00005 0.00005 2.07076 A55 1.94611 0.00000 0.00000 -0.00003 -0.00003 1.94608 A56 1.94555 0.00000 0.00000 -0.00001 -0.00001 1.94554 A57 1.94544 0.00000 -0.00001 0.00001 0.00000 1.94545 A58 1.85762 0.00000 0.00000 0.00003 0.00003 1.85765 A59 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A60 1.88272 0.00000 0.00000 0.00001 0.00001 1.88273 D1 3.10932 0.00058 -0.00004 0.00015 0.00010 3.10943 D2 0.03905 -0.00058 0.00002 -0.00012 -0.00010 0.03896 D3 -0.06311 0.00058 -0.00003 0.00019 0.00015 -0.06295 D4 -3.13338 -0.00058 0.00003 -0.00008 -0.00005 -3.13342 D5 2.07522 0.00000 -0.00004 0.00028 0.00024 2.07546 D6 -2.13454 0.00000 -0.00004 0.00029 0.00025 -2.13429 D7 -0.02969 0.00000 -0.00004 0.00029 0.00025 -0.02943 D8 -1.03654 0.00000 -0.00005 0.00024 0.00019 -1.03636 D9 1.03688 0.00000 -0.00005 0.00025 0.00020 1.03708 D10 -3.14145 0.00000 -0.00005 0.00025 0.00020 -3.14125 D11 2.87979 -0.00226 0.00000 0.00000 0.00000 2.87979 D12 0.77692 -0.00117 -0.00003 0.00008 0.00005 0.77697 D13 -1.45085 -0.00117 -0.00002 0.00017 0.00015 -1.45070 D14 -0.33203 -0.00112 -0.00006 0.00026 0.00020 -0.33183 D15 -2.43490 -0.00003 -0.00009 0.00034 0.00025 -2.43465 D16 1.62051 -0.00002 -0.00008 0.00044 0.00036 1.62087 D17 0.97196 -0.00027 -0.00004 0.00041 0.00038 0.97234 D18 3.07235 -0.00027 -0.00003 0.00040 0.00037 3.07272 D19 -1.11706 -0.00027 -0.00004 0.00041 0.00037 -1.11669 D20 -1.12059 0.00039 -0.00007 0.00050 0.00043 -1.12015 D21 0.97981 0.00039 -0.00006 0.00049 0.00043 0.98023 D22 3.07358 0.00039 -0.00007 0.00050 0.00043 3.07401 D23 -3.10150 -0.00012 -0.00006 0.00028 0.00021 -3.10128 D24 -1.00110 -0.00012 -0.00006 0.00027 0.00021 -1.00090 D25 1.09267 -0.00012 -0.00006 0.00027 0.00021 1.09288 D26 1.21064 -0.00023 -0.00006 0.00002 -0.00004 1.21060 D27 -0.89878 -0.00023 -0.00006 0.00010 0.00004 -0.89874 D28 -2.96739 -0.00023 -0.00006 0.00009 0.00003 -2.96736 D29 -3.07294 0.00033 -0.00007 0.00006 -0.00001 -3.07294 D30 1.10082 0.00034 -0.00006 0.00014 0.00008 1.10090 D31 -0.96778 0.00034 -0.00007 0.00014 0.00007 -0.96772 D32 -1.03611 -0.00011 -0.00006 0.00016 0.00010 -1.03601 D33 3.13766 -0.00011 -0.00005 0.00024 0.00018 3.13784 D34 1.06905 -0.00011 -0.00006 0.00023 0.00017 1.06922 D35 -3.12071 0.00000 0.00017 0.00095 0.00112 -3.11959 D36 -1.04207 0.00000 0.00016 0.00095 0.00112 -1.04095 D37 1.05508 0.00000 0.00017 0.00084 0.00100 1.05609 D38 -1.01516 0.00000 0.00016 0.00089 0.00105 -1.01411 D39 1.06349 0.00000 0.00015 0.00089 0.00104 1.06453 D40 -3.12255 0.00000 0.00016 0.00077 0.00093 -3.12162 D41 1.07209 0.00000 0.00016 0.00094 0.00110 1.07319 D42 -3.13245 0.00000 0.00016 0.00094 0.00110 -3.13135 D43 -1.03530 0.00000 0.00016 0.00082 0.00098 -1.03432 D44 -3.13280 -0.00001 0.00001 -0.00015 -0.00014 -3.13294 D45 -1.04212 0.00000 0.00001 -0.00015 -0.00014 -1.04226 D46 1.05715 -0.00001 0.00001 -0.00016 -0.00015 1.05700 D47 1.02669 0.00001 0.00002 0.00007 0.00009 1.02679 D48 3.11737 0.00001 0.00002 0.00007 0.00009 3.11746 D49 -1.06654 0.00001 0.00002 0.00006 0.00008 -1.06646 D50 -1.07003 0.00000 0.00002 -0.00009 -0.00007 -1.07010 D51 1.02064 0.00000 0.00002 -0.00009 -0.00007 1.02057 D52 3.11992 0.00000 0.00002 -0.00010 -0.00008 3.11984 D53 1.10617 0.00001 -0.00008 -0.00013 -0.00021 1.10596 D54 -2.03012 0.00000 -0.00009 -0.00025 -0.00033 -2.03045 D55 -3.05981 0.00000 -0.00008 -0.00027 -0.00036 -3.06017 D56 0.08709 -0.00001 -0.00009 -0.00039 -0.00048 0.08660 D57 -0.96557 0.00000 -0.00008 -0.00019 -0.00027 -0.96583 D58 2.18133 0.00000 -0.00009 -0.00031 -0.00040 2.18094 D59 -3.13658 0.00000 0.00000 -0.00008 -0.00009 -3.13666 D60 0.00716 0.00000 0.00000 -0.00007 -0.00008 0.00708 D61 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 D62 -3.13948 0.00000 0.00000 0.00004 0.00004 -3.13943 D63 3.13734 0.00000 0.00001 0.00007 0.00008 3.13742 D64 -0.00661 0.00000 0.00001 0.00009 0.00010 -0.00651 D65 0.00089 0.00000 0.00000 -0.00004 -0.00004 0.00085 D66 3.14013 0.00000 0.00000 -0.00002 -0.00002 3.14010 D67 -0.00071 0.00000 0.00000 -0.00002 -0.00002 -0.00073 D68 -3.14069 0.00000 -0.00001 0.00001 0.00000 -3.14068 D69 3.13877 0.00000 0.00000 -0.00003 -0.00003 3.13874 D70 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D71 0.00059 0.00000 0.00000 0.00002 0.00002 0.00061 D72 -3.14041 0.00000 0.00000 -0.00001 -0.00001 -3.14042 D73 3.14056 0.00000 0.00000 -0.00001 -0.00001 3.14056 D74 -0.00043 0.00000 0.00000 -0.00004 -0.00004 -0.00047 D75 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D76 -3.14068 0.00000 0.00000 -0.00004 -0.00004 -3.14072 D77 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D78 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00030 D79 -0.00102 0.00000 0.00000 0.00004 0.00004 -0.00098 D80 -3.14028 0.00000 0.00000 0.00003 0.00002 -3.14026 D81 3.13992 0.00000 0.00000 0.00006 0.00006 3.13998 D82 0.00066 0.00000 0.00000 0.00004 0.00004 0.00070 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003123 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-2.978810D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619797 -0.181679 0.728258 2 6 0 0.631285 0.296010 0.768715 3 6 0 1.606918 0.193045 1.918904 4 1 0 2.605398 0.440008 1.528046 5 6 0 1.668733 -1.200102 2.574725 6 1 0 1.898053 -1.973321 1.831277 7 1 0 2.438944 -1.235652 3.353096 8 1 0 0.716777 -1.473091 3.044016 9 14 0 1.276346 1.591791 3.202844 10 6 0 -0.361740 1.305853 4.106368 11 1 0 -0.562377 2.112486 4.821473 12 1 0 -1.191156 1.284672 3.390803 13 1 0 -0.376602 0.359634 4.659393 14 6 0 1.224381 3.260225 2.307133 15 1 0 1.046093 4.077562 3.015726 16 1 0 2.167331 3.474515 1.789840 17 1 0 0.422774 3.280367 1.560043 18 6 0 2.705009 1.608113 4.451175 19 6 0 4.017331 1.902340 4.031719 20 6 0 5.086607 1.915383 4.927591 21 6 0 4.868731 1.632880 6.277870 22 6 0 3.579048 1.338273 6.720690 23 6 0 2.514579 1.326557 5.816182 24 1 0 1.518523 1.095218 6.186249 25 1 0 3.400438 1.117966 7.770389 26 1 0 5.699213 1.643125 6.979252 27 1 0 6.088497 2.146958 4.574247 28 1 0 4.214123 2.128781 2.984855 29 6 0 -1.563032 -0.016380 -0.430376 30 1 0 -1.859449 -0.987738 -0.850219 31 1 0 -2.491123 0.486570 -0.124917 32 1 0 -1.110118 0.573401 -1.235161 33 1 0 -1.000644 -0.759830 1.571412 34 1 0 0.974779 0.876688 -0.090209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339787 0.000000 3 C 2.552707 1.511752 0.000000 4 H 3.380538 2.120009 1.100328 0.000000 5 C 3.111911 2.564433 1.541033 2.159360 0.000000 6 H 3.281188 2.807775 2.187597 2.533070 1.096891 7 H 4.166116 3.506086 2.188687 2.483213 1.095605 8 H 2.969328 2.883405 2.198691 3.086260 1.095891 9 Si 3.586660 2.831984 1.927244 2.428565 2.888454 10 C 3.700131 3.625715 3.146260 4.025088 3.570512 11 H 4.692643 4.598833 4.100610 4.866071 4.582463 12 H 3.092859 3.342766 3.344751 4.312440 3.875442 13 H 3.975674 4.019609 3.387091 4.324825 3.310893 14 C 4.211952 3.391911 3.115228 3.235399 4.490387 15 H 5.113593 4.418287 4.075171 4.228052 5.332532 16 H 4.718346 3.674918 3.331480 3.077121 4.766202 17 H 3.710064 3.094521 3.326038 3.582250 4.759894 18 C 5.302622 4.425206 3.101712 3.149456 3.532846 19 C 6.062915 4.969184 3.632597 3.224957 4.154984 20 C 7.388850 6.306228 4.911912 4.459825 5.188843 21 C 8.013410 7.077708 5.631441 5.395039 5.655003 22 C 7.473271 6.723215 5.315825 5.358957 5.223186 23 C 6.163283 5.485048 4.159024 4.379764 4.196011 24 H 5.999379 5.547576 4.362564 4.827986 4.281842 25 H 8.212367 7.574117 6.189675 6.329183 5.947030 26 H 9.073848 8.128307 6.667588 6.382384 6.612758 27 H 8.075605 6.905740 5.563558 4.932038 5.893659 28 H 5.813539 4.594241 3.417725 2.749954 4.210544 29 C 1.503147 2.520008 3.951147 4.628122 4.569041 30 H 2.162882 3.236157 4.591078 5.256373 4.921728 31 H 2.162482 3.253356 4.588824 5.358076 5.238065 32 H 2.159994 2.669260 4.180320 4.632295 5.038109 33 H 1.090969 2.102930 2.797875 3.800662 2.885489 34 H 2.081514 1.092211 2.214385 2.338452 3.449130 6 7 8 9 10 6 H 0.000000 7 H 1.775571 0.000000 8 H 1.765327 1.765719 0.000000 9 Si 3.870108 3.060823 3.119591 0.000000 10 C 4.586468 3.856228 3.164541 1.892470 0.000000 11 H 5.629281 4.730125 4.201423 2.504394 1.096489 12 H 4.752879 4.419398 3.371310 2.493636 1.095634 13 H 4.314508 3.489792 2.676528 2.524278 1.096078 14 C 5.298139 4.773061 4.817151 1.894379 3.093962 15 H 6.224303 5.503099 5.560486 2.503416 3.294521 16 H 5.454645 4.970233 5.306211 2.516959 4.057782 17 H 5.463630 5.260647 4.988384 2.505728 3.316314 18 C 4.510179 3.059995 3.927719 1.897280 3.100839 19 C 4.934981 3.577545 4.823147 2.880359 4.420139 20 C 5.905596 4.406606 5.841663 4.194944 5.543503 21 C 6.449946 4.763049 6.110940 4.728921 5.672759 22 C 6.139932 4.389261 5.441901 4.212119 4.729222 23 C 5.210449 3.554916 4.330708 2.903981 3.346208 24 H 5.340952 3.782445 4.136743 3.034129 2.811701 25 H 6.861944 5.096711 6.021147 5.059520 5.254934 26 H 7.350453 5.662660 7.072591 5.815982 6.715829 27 H 6.485400 5.123720 6.655955 5.034457 6.521651 28 H 4.849966 3.821815 5.020798 2.994397 4.782628 29 C 4.574254 5.640665 4.403515 4.883500 4.875802 30 H 4.720234 6.017101 4.694420 5.737116 5.663166 31 H 5.398391 6.274407 4.916608 5.146779 4.807211 32 H 4.993788 6.076233 5.083014 5.140838 5.443205 33 H 3.153178 3.902764 2.372096 3.657373 3.331853 34 H 3.559087 4.296756 3.925735 3.383270 4.425124 11 12 13 14 15 11 H 0.000000 12 H 1.768462 0.000000 13 H 1.770104 1.768761 0.000000 14 C 3.291158 3.303327 4.063213 0.000000 15 H 3.115995 3.598083 4.306819 1.096326 0.000000 16 H 4.300840 4.317166 4.940486 1.096661 1.767381 17 H 3.601583 3.152657 4.333088 1.095958 1.772868 18 C 3.326759 4.050816 3.331423 3.085231 3.303134 19 C 4.652053 5.283997 4.698995 3.552269 3.819959 20 C 5.653418 6.493830 5.686733 4.857179 4.965481 21 C 5.643408 6.721506 5.635081 5.629946 5.588436 22 C 4.621454 5.817721 4.566601 5.358903 5.257977 23 C 3.327881 4.429074 3.260679 4.209170 4.191305 24 H 2.688418 3.897792 2.542415 4.452114 4.378331 25 H 5.038757 6.347543 4.951706 6.258727 6.075275 26 H 6.639565 7.777059 6.629074 6.668421 6.579327 27 H 6.655557 7.425459 6.708150 5.480766 5.619792 28 H 5.117459 5.485833 5.196991 3.267726 3.719559 29 C 5.754589 4.053693 5.239728 5.098997 5.953445 30 H 6.592562 4.857646 5.862600 6.125689 7.003212 31 H 5.552517 3.832384 5.232298 5.235743 5.938920 32 H 6.273087 4.681026 5.943863 5.021628 5.915947 33 H 4.359492 2.743441 3.343390 4.653264 5.447526 34 H 5.292889 4.120093 4.965107 3.389808 4.460663 16 17 18 19 20 16 H 0.000000 17 H 1.770305 0.000000 18 C 3.294732 4.045204 0.000000 19 C 3.304581 4.574820 1.408794 0.000000 20 C 4.560542 5.912267 2.448142 1.395030 0.000000 21 C 5.552620 6.688695 2.831805 2.417165 1.396614 22 C 5.556056 6.353430 2.446928 2.782234 2.412674 23 C 4.576651 5.129108 1.406692 2.402935 2.784177 24 H 5.040874 5.232335 2.163629 3.396687 3.871449 25 H 6.545291 7.218785 3.426521 3.869555 3.400080 26 H 6.538974 7.738811 3.918885 3.403509 2.158408 27 H 4.989076 6.516937 3.428337 2.154973 1.087319 28 H 2.725513 4.210769 2.167629 1.089003 2.140324 29 C 5.570576 4.332866 6.684661 7.398123 8.755411 30 H 6.564798 5.406905 7.461736 8.168379 9.489937 31 H 5.856219 4.374378 7.014148 7.851242 9.219075 32 H 5.320598 4.182174 6.925333 7.469727 8.841935 33 H 5.292774 4.283624 5.256620 6.190342 7.448177 34 H 3.421326 2.967442 4.914555 5.224880 6.569957 21 22 23 24 25 21 C 0.000000 22 C 1.395050 0.000000 23 C 2.418474 1.396913 0.000000 24 H 3.394314 2.142537 1.087472 0.000000 25 H 2.156069 1.087339 2.155732 2.460004 0.000000 26 H 1.087080 2.157519 3.405119 4.290364 2.487178 27 H 2.157414 3.399783 3.871479 4.958767 4.301141 28 H 3.393873 3.871006 3.398298 4.310851 4.958343 29 C 9.438654 8.911443 7.579570 7.383181 9.652736 30 H 10.146216 9.607614 8.302349 8.078446 10.315779 31 H 9.822279 9.188836 7.814045 7.501903 9.871424 32 H 9.659956 9.266545 7.964114 7.890461 10.086704 33 H 7.894642 7.203518 5.893037 5.575315 7.830898 34 H 7.502474 7.306410 6.120362 6.303756 8.229887 26 27 28 29 30 26 H 0.000000 27 H 2.487858 0.000000 28 H 4.289121 2.457595 0.000000 29 C 10.506986 9.395328 7.045640 0.000000 30 H 11.196224 10.120326 7.829991 1.098940 0.000000 31 H 10.903598 9.922143 7.571517 1.098915 1.760301 32 H 10.723240 9.383249 6.969597 1.095742 1.773931 33 H 8.939072 8.229360 6.126638 2.208202 2.579493 34 H 8.537270 7.037106 4.638654 2.711783 3.476571 31 32 33 34 31 H 0.000000 32 H 1.774079 0.000000 33 H 2.579258 3.109074 0.000000 34 H 3.487961 2.397851 3.056382 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3031931 0.2992858 0.2961071 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1116983429 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000001 0.000035 0.000059 Rot= 1.000000 -0.000003 -0.000004 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941564560 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000985366 -0.002468587 -0.001045560 2 6 -0.001406760 0.003172442 0.001463149 3 6 -0.000016838 0.002102025 0.000214668 4 1 0.000446387 -0.002804982 -0.000630193 5 6 -0.000003686 0.000003406 -0.000001097 6 1 0.000000694 -0.000000847 -0.000000071 7 1 0.000000584 -0.000001479 0.000000257 8 1 -0.000000458 -0.000002198 -0.000000331 9 14 0.000002504 -0.000000597 -0.000002830 10 6 -0.000002875 -0.000003871 -0.000000443 11 1 0.000000798 0.000001150 -0.000000123 12 1 0.000000250 0.000001039 0.000000711 13 1 0.000000815 0.000000677 -0.000000925 14 6 0.000001359 0.000009998 -0.000002553 15 1 -0.000000141 -0.000002528 0.000001605 16 1 -0.000000502 -0.000002679 0.000001377 17 1 -0.000000008 -0.000001633 0.000000886 18 6 0.000006383 0.000001231 -0.000005010 19 6 -0.000017223 -0.000001290 -0.000005653 20 6 0.000006519 -0.000002925 0.000015655 21 6 0.000010201 0.000002623 -0.000012039 22 6 -0.000015991 -0.000002914 -0.000003361 23 6 0.000007318 -0.000001957 0.000014198 24 1 -0.000000862 -0.000000554 -0.000001732 25 1 0.000002396 -0.000001067 0.000000869 26 1 -0.000002164 -0.000001911 0.000002634 27 1 -0.000000828 -0.000000519 -0.000001346 28 1 0.000001633 -0.000000424 0.000000892 29 6 -0.000004462 0.000002976 -0.000002799 30 1 0.000001547 0.000000563 0.000000255 31 1 0.000000863 0.000001115 0.000000113 32 1 0.000000282 0.000000942 0.000000191 33 1 -0.000002805 0.000000960 -0.000001709 34 1 -0.000000294 0.000001811 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172442 RMS 0.000588061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002261515 RMS 0.000272334 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 34 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.23D-08 DEPred=-2.98D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.59D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00089 0.00116 0.00167 0.00252 0.00256 Eigenvalues --- 0.00295 0.01080 0.01219 0.01960 0.02010 Eigenvalues --- 0.02088 0.02136 0.02144 0.02396 0.02488 Eigenvalues --- 0.02643 0.02698 0.02734 0.02832 0.03018 Eigenvalues --- 0.03294 0.03408 0.03595 0.04145 0.04253 Eigenvalues --- 0.05077 0.05219 0.05362 0.05402 0.05441 Eigenvalues --- 0.07110 0.07135 0.08386 0.08952 0.11705 Eigenvalues --- 0.11960 0.12494 0.12674 0.13043 0.13498 Eigenvalues --- 0.14095 0.14155 0.14402 0.14456 0.14792 Eigenvalues --- 0.15394 0.15916 0.15955 0.15981 0.16019 Eigenvalues --- 0.16057 0.16159 0.16277 0.16626 0.16956 Eigenvalues --- 0.17166 0.18392 0.18858 0.19049 0.19565 Eigenvalues --- 0.19838 0.19991 0.21907 0.22024 0.23429 Eigenvalues --- 0.28393 0.32068 0.32330 0.33577 0.33692 Eigenvalues --- 0.33822 0.33920 0.33934 0.33983 0.33998 Eigenvalues --- 0.34065 0.34100 0.34195 0.34425 0.34600 Eigenvalues --- 0.34627 0.34935 0.35124 0.35126 0.35139 Eigenvalues --- 0.35165 0.35212 0.36118 0.38884 0.41388 Eigenvalues --- 0.41740 0.45523 0.45636 0.46421 0.59608 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.13855527D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09102 -0.08850 -0.00251 Iteration 1 RMS(Cart)= 0.00006729 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53183 0.00000 0.00000 -0.00001 -0.00001 2.53182 R2 2.84054 0.00000 0.00000 0.00000 0.00001 2.84054 R3 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R4 2.85680 0.00001 0.00000 0.00002 0.00002 2.85682 R5 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R6 2.07932 0.00000 0.00000 0.00000 0.00000 2.07931 R7 2.91213 0.00000 0.00000 0.00000 0.00000 2.91213 R8 3.64196 0.00000 -0.00001 0.00000 -0.00001 3.64195 R9 2.07282 0.00000 0.00000 0.00000 0.00000 2.07283 R10 2.07039 0.00000 0.00000 0.00000 0.00000 2.07040 R11 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 R12 3.57625 0.00000 0.00000 0.00000 0.00001 3.57626 R13 3.57986 0.00000 0.00000 0.00001 0.00002 3.57988 R14 3.58534 0.00000 0.00000 0.00000 0.00000 3.58534 R15 2.07206 0.00000 0.00000 0.00000 0.00000 2.07207 R16 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 R17 2.07129 0.00000 0.00000 0.00000 0.00000 2.07128 R18 2.07176 0.00000 0.00000 0.00000 -0.00001 2.07175 R19 2.07239 0.00000 0.00000 0.00000 -0.00001 2.07238 R20 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R21 2.66224 -0.00001 0.00000 -0.00002 -0.00002 2.66221 R22 2.65826 0.00001 0.00000 0.00002 0.00002 2.65828 R23 2.63623 0.00001 0.00000 0.00002 0.00002 2.63625 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R25 2.63922 -0.00001 0.00000 -0.00002 -0.00002 2.63920 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63626 0.00001 0.00000 0.00002 0.00002 2.63628 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63978 -0.00001 0.00000 -0.00002 -0.00002 2.63976 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R32 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R33 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 R34 2.07065 0.00000 0.00000 0.00000 0.00000 2.07065 A1 2.17734 0.00000 0.00000 0.00000 0.00000 2.17734 A2 2.08471 0.00000 0.00001 0.00002 0.00003 2.08474 A3 2.02076 0.00000 -0.00001 -0.00002 -0.00003 2.02073 A4 2.21596 0.00002 0.00001 -0.00001 -0.00001 2.21595 A5 2.04821 0.00006 0.00000 0.00000 0.00001 2.04821 A6 2.01703 -0.00002 -0.00001 0.00000 0.00000 2.01703 A7 1.87557 0.00003 0.00000 0.00001 0.00001 1.87558 A8 1.99462 -0.00024 -0.00001 0.00001 0.00000 1.99462 A9 1.92489 0.00028 -0.00001 -0.00003 -0.00003 1.92486 A10 1.89408 -0.00076 0.00000 0.00002 0.00002 1.89409 A11 1.80226 0.00081 0.00002 -0.00002 0.00000 1.80226 A12 1.96004 -0.00004 0.00000 0.00001 0.00001 1.96005 A13 1.93608 0.00000 0.00000 0.00000 0.00001 1.93609 A14 1.93894 0.00000 0.00000 0.00001 0.00001 1.93894 A15 1.95260 0.00000 -0.00001 0.00002 0.00001 1.95261 A16 1.88776 0.00000 0.00000 -0.00001 -0.00002 1.88774 A17 1.87156 0.00000 0.00000 -0.00001 -0.00001 1.87156 A18 1.87376 0.00000 0.00000 0.00000 0.00000 1.87376 A19 1.93572 0.00000 -0.00002 0.00002 0.00000 1.93572 A20 1.90595 0.00000 0.00000 0.00000 0.00000 1.90596 A21 1.89169 0.00000 0.00000 -0.00001 0.00000 1.89169 A22 1.91248 0.00000 0.00000 0.00000 0.00000 1.91248 A23 1.91660 0.00000 0.00001 -0.00002 0.00000 1.91660 A24 1.90094 0.00000 0.00000 0.00001 0.00000 1.90094 A25 1.93757 0.00000 0.00001 -0.00003 -0.00002 1.93755 A26 1.92449 0.00000 -0.00001 0.00003 0.00001 1.92451 A27 1.96390 0.00000 0.00000 -0.00001 -0.00001 1.96389 A28 1.87721 0.00000 0.00000 0.00000 0.00000 1.87721 A29 1.87920 0.00000 0.00000 0.00000 0.00001 1.87920 A30 1.87819 0.00000 0.00000 0.00001 0.00001 1.87819 A31 1.93420 0.00000 -0.00001 -0.00001 -0.00002 1.93419 A32 1.95146 0.00000 0.00000 -0.00001 -0.00002 1.95145 A33 1.93753 0.00000 0.00000 -0.00002 -0.00002 1.93750 A34 1.87447 0.00000 0.00001 0.00002 0.00003 1.87450 A35 1.88383 0.00000 0.00001 0.00001 0.00002 1.88385 A36 1.87944 0.00000 0.00000 0.00001 0.00002 1.87946 A37 2.10289 0.00000 -0.00001 -0.00002 -0.00003 2.10286 A38 2.13507 0.00000 0.00001 0.00002 0.00003 2.13510 A39 2.04522 0.00000 0.00000 0.00000 0.00000 2.04522 A40 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A41 2.09207 0.00000 0.00000 0.00001 0.00001 2.09208 A42 2.06790 0.00000 0.00000 -0.00001 -0.00001 2.06789 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09390 0.00000 0.00000 -0.00001 -0.00002 2.09388 A45 2.09557 0.00000 0.00000 0.00002 0.00002 2.09559 A46 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A47 2.09752 0.00000 0.00001 0.00002 0.00003 2.09755 A48 2.09838 0.00000 0.00000 -0.00002 -0.00003 2.09835 A49 2.09520 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09564 0.00000 -0.00001 -0.00002 -0.00002 2.09562 A51 2.09234 0.00000 0.00000 0.00002 0.00002 2.09236 A52 2.12173 0.00000 0.00000 0.00000 0.00000 2.12172 A53 2.09069 0.00000 0.00000 -0.00001 -0.00001 2.09068 A54 2.07076 0.00000 0.00000 0.00001 0.00002 2.07078 A55 1.94608 0.00000 0.00000 -0.00001 -0.00002 1.94606 A56 1.94554 0.00000 0.00000 0.00000 0.00000 1.94554 A57 1.94545 0.00000 0.00000 0.00000 0.00000 1.94545 A58 1.85765 0.00000 0.00000 0.00001 0.00001 1.85766 A59 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A60 1.88273 0.00000 0.00000 0.00000 0.00001 1.88273 D1 3.10943 0.00058 0.00001 -0.00005 -0.00003 3.10939 D2 0.03896 -0.00058 -0.00001 0.00002 0.00001 0.03896 D3 -0.06295 0.00058 0.00002 -0.00003 -0.00002 -0.06297 D4 -3.13342 -0.00058 -0.00001 0.00003 0.00002 -3.13340 D5 2.07546 0.00000 0.00003 -0.00004 -0.00001 2.07545 D6 -2.13429 0.00000 0.00003 -0.00004 -0.00001 -2.13430 D7 -0.02943 0.00000 0.00003 -0.00003 0.00000 -0.02944 D8 -1.03636 0.00000 0.00002 -0.00005 -0.00003 -1.03638 D9 1.03708 0.00000 0.00002 -0.00005 -0.00003 1.03705 D10 -3.14125 0.00000 0.00002 -0.00004 -0.00002 -3.14127 D11 2.87979 -0.00226 0.00000 0.00000 0.00000 2.87979 D12 0.77697 -0.00117 0.00001 -0.00004 -0.00003 0.77694 D13 -1.45070 -0.00117 0.00002 -0.00003 -0.00002 -1.45071 D14 -0.33183 -0.00112 0.00003 -0.00006 -0.00004 -0.33186 D15 -2.43465 -0.00003 0.00003 -0.00010 -0.00007 -2.43471 D16 1.62087 -0.00003 0.00004 -0.00009 -0.00005 1.62082 D17 0.97234 -0.00027 0.00004 0.00008 0.00012 0.97246 D18 3.07272 -0.00027 0.00004 0.00007 0.00011 3.07283 D19 -1.11669 -0.00027 0.00004 0.00008 0.00012 -1.11657 D20 -1.12015 0.00039 0.00005 0.00005 0.00009 -1.12006 D21 0.98023 0.00039 0.00005 0.00003 0.00008 0.98031 D22 3.07401 0.00039 0.00005 0.00004 0.00009 3.07410 D23 -3.10128 -0.00012 0.00003 0.00006 0.00008 -3.10120 D24 -1.00090 -0.00012 0.00003 0.00004 0.00007 -1.00083 D25 1.09288 -0.00012 0.00003 0.00005 0.00008 1.09295 D26 1.21060 -0.00023 0.00000 0.00003 0.00003 1.21063 D27 -0.89874 -0.00023 0.00001 0.00002 0.00003 -0.89871 D28 -2.96736 -0.00023 0.00001 0.00002 0.00003 -2.96733 D29 -3.07294 0.00034 0.00001 0.00002 0.00003 -3.07292 D30 1.10090 0.00034 0.00001 0.00001 0.00003 1.10093 D31 -0.96772 0.00034 0.00001 0.00001 0.00002 -0.96769 D32 -1.03601 -0.00011 0.00002 0.00003 0.00005 -1.03596 D33 3.13784 -0.00011 0.00002 0.00003 0.00005 3.13789 D34 1.06922 -0.00011 0.00002 0.00002 0.00004 1.06926 D35 -3.11959 0.00000 0.00008 -0.00010 -0.00001 -3.11960 D36 -1.04095 0.00000 0.00008 -0.00010 -0.00002 -1.04097 D37 1.05609 0.00000 0.00007 -0.00008 0.00000 1.05608 D38 -1.01411 0.00000 0.00008 -0.00009 -0.00001 -1.01412 D39 1.06453 0.00000 0.00008 -0.00009 -0.00001 1.06451 D40 -3.12162 0.00000 0.00007 -0.00007 0.00000 -3.12162 D41 1.07319 0.00000 0.00008 -0.00009 -0.00001 1.07318 D42 -3.13135 0.00000 0.00008 -0.00009 -0.00001 -3.13137 D43 -1.03432 0.00000 0.00007 -0.00007 0.00000 -1.03432 D44 -3.13294 0.00000 -0.00001 0.00004 0.00002 -3.13292 D45 -1.04226 0.00000 -0.00001 0.00005 0.00004 -1.04223 D46 1.05700 0.00000 -0.00001 0.00004 0.00003 1.05702 D47 1.02679 0.00000 0.00001 0.00002 0.00002 1.02681 D48 3.11746 0.00000 0.00001 0.00003 0.00003 3.11750 D49 -1.06646 0.00000 0.00001 0.00002 0.00003 -1.06643 D50 -1.07010 0.00000 -0.00001 0.00003 0.00003 -1.07008 D51 1.02057 0.00000 -0.00001 0.00005 0.00004 1.02061 D52 3.11984 0.00000 -0.00001 0.00004 0.00003 3.11986 D53 1.10596 0.00000 -0.00001 -0.00004 -0.00005 1.10591 D54 -2.03045 0.00000 -0.00002 -0.00003 -0.00005 -2.03050 D55 -3.06017 0.00000 -0.00002 -0.00003 -0.00005 -3.06022 D56 0.08660 0.00000 -0.00003 -0.00002 -0.00005 0.08655 D57 -0.96583 0.00000 -0.00002 -0.00004 -0.00005 -0.96589 D58 2.18094 0.00000 -0.00003 -0.00003 -0.00005 2.18088 D59 -3.13666 0.00000 -0.00001 0.00001 0.00001 -3.13666 D60 0.00708 0.00000 -0.00001 0.00000 -0.00001 0.00707 D61 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D62 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D63 3.13742 0.00000 0.00001 -0.00001 0.00000 3.13742 D64 -0.00651 0.00000 0.00001 -0.00001 0.00000 -0.00651 D65 0.00085 0.00000 0.00000 0.00000 0.00000 0.00084 D66 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D67 -0.00073 0.00000 0.00000 -0.00001 -0.00001 -0.00074 D68 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14069 D69 3.13874 0.00000 0.00000 0.00001 0.00001 3.13874 D70 -0.00121 0.00000 0.00000 0.00001 0.00001 -0.00120 D71 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D72 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D73 3.14056 0.00000 0.00000 0.00000 0.00000 3.14055 D74 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D75 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D76 -3.14072 0.00000 0.00000 0.00000 -0.00001 -3.14073 D77 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D78 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D79 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D80 -3.14026 0.00000 0.00000 -0.00001 0.00000 -3.14026 D81 3.13998 0.00000 0.00001 0.00000 0.00001 3.13998 D82 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000253 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.180698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5031 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5118 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1003 -DE/DX = 0.0 ! ! R7 R(3,5) 1.541 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9272 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8925 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8944 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8973 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0956 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.096 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4088 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.395 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7522 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.445 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.9651 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.3536 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.5673 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4625 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.2833 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 110.2881 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.5225 -DE/DX = -0.0008 ! ! A11 A(4,3,9) 103.2619 -DE/DX = 0.0008 ! ! A12 A(5,3,9) 112.3019 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9292 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.0928 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.8758 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1606 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2326 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.3586 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.9086 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.203 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.3861 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5768 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.8134 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9158 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0145 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.2654 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5233 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5562 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.67 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6121 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8217 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8107 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.0121 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3992 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9354 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.684 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4865 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3304 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1824 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6513 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8666 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.482 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9614 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9715 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0671 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5925 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1793 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2282 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0463 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0714 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8823 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5661 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7878 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.646 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5022 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4714 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4658 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4356 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8575 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8724 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.157 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) 2.232 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) -3.607 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) -179.532 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 118.9152 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.2859 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.6865 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.3789 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.42 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.9805 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 164.9999 -DE/DX = -0.0023 ! ! D12 D(1,2,3,5) 44.5172 -DE/DX = -0.0012 ! ! D13 D(1,2,3,9) -83.1189 -DE/DX = -0.0012 ! ! D14 D(34,2,3,4) -19.0123 -DE/DX = -0.0011 ! ! D15 D(34,2,3,5) -139.495 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 92.8689 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 55.7108 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 176.0541 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -63.9816 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -64.18 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 56.1633 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) 176.1276 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -177.6904 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -57.3471 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 62.6172 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 69.3621 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -51.494 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -170.0172 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -176.0668 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 63.0772 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -55.446 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -59.3589 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 179.785 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 61.2618 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) -178.7394 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.642 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.5092 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.1044 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.993 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.8558 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.4892 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.4134 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.2622 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.5044 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.7173 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.5615 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.8305 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.6175 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.1037 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.3125 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.4746 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.7534 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.3668 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -116.3364 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -175.3349 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 4.9619 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -55.3383 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 124.9585 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.7176 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.4056 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0005 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8763 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.7611 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.3729 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0486 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9146 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.042 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9479 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8365 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0694 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0347 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9329 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9405 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0271 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0134 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9503 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9809 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0173 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0562 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9237 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9075 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.04 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01181455 RMS(Int)= 0.00513029 Iteration 2 RMS(Cart)= 0.00010736 RMS(Int)= 0.00513008 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00513008 Iteration 1 RMS(Cart)= 0.00721950 RMS(Int)= 0.00312035 Iteration 2 RMS(Cart)= 0.00440402 RMS(Int)= 0.00347219 Iteration 3 RMS(Cart)= 0.00268363 RMS(Int)= 0.00396695 Iteration 4 RMS(Cart)= 0.00163424 RMS(Int)= 0.00433770 Iteration 5 RMS(Cart)= 0.00099481 RMS(Int)= 0.00458253 Iteration 6 RMS(Cart)= 0.00060543 RMS(Int)= 0.00473743 Iteration 7 RMS(Cart)= 0.00036841 RMS(Int)= 0.00483364 Iteration 8 RMS(Cart)= 0.00022416 RMS(Int)= 0.00489285 Iteration 9 RMS(Cart)= 0.00013638 RMS(Int)= 0.00492912 Iteration 10 RMS(Cart)= 0.00008298 RMS(Int)= 0.00495127 Iteration 11 RMS(Cart)= 0.00005048 RMS(Int)= 0.00496478 Iteration 12 RMS(Cart)= 0.00003071 RMS(Int)= 0.00497301 Iteration 13 RMS(Cart)= 0.00001868 RMS(Int)= 0.00497802 Iteration 14 RMS(Cart)= 0.00001137 RMS(Int)= 0.00498107 Iteration 15 RMS(Cart)= 0.00000692 RMS(Int)= 0.00498293 Iteration 16 RMS(Cart)= 0.00000421 RMS(Int)= 0.00498406 Iteration 17 RMS(Cart)= 0.00000256 RMS(Int)= 0.00498475 Iteration 18 RMS(Cart)= 0.00000156 RMS(Int)= 0.00498517 Iteration 19 RMS(Cart)= 0.00000095 RMS(Int)= 0.00498542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619723 -0.156046 0.741109 2 6 0 0.648724 0.274794 0.767218 3 6 0 1.621243 0.164869 1.919416 4 1 0 2.613807 0.451580 1.540617 5 6 0 1.685539 -1.225821 2.580201 6 1 0 1.927037 -1.999860 1.841465 7 1 0 2.448340 -1.254034 3.366145 8 1 0 0.730807 -1.503459 3.041059 9 14 0 1.277355 1.568933 3.194024 10 6 0 -0.361166 1.276914 4.094819 11 1 0 -0.569392 2.086395 4.804523 12 1 0 -1.188460 1.245634 3.377164 13 1 0 -0.370905 0.333940 4.653474 14 6 0 1.216156 3.231580 2.288160 15 1 0 1.030224 4.051865 2.991364 16 1 0 2.158991 3.449351 1.772120 17 1 0 0.416454 3.241600 1.538822 18 6 0 2.702440 1.602763 4.446099 19 6 0 4.013803 1.903624 4.028390 20 6 0 5.080539 1.929545 4.927035 21 6 0 4.860969 1.653679 6.278401 22 6 0 3.572159 1.352736 6.719542 23 6 0 2.510265 1.328122 5.812281 24 1 0 1.514836 1.092060 6.181055 25 1 0 3.392264 1.137522 7.770079 26 1 0 5.689433 1.673955 6.981955 27 1 0 6.081741 2.165986 4.574964 28 1 0 4.211869 2.125111 2.980706 29 6 0 -1.567062 0.037936 -0.409745 30 1 0 -1.903471 -0.924063 -0.821100 31 1 0 -2.472880 0.576943 -0.098707 32 1 0 -1.100017 0.605917 -1.222139 33 1 0 -1.013993 -0.714871 1.591128 34 1 0 0.995949 0.855430 -0.090234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339874 0.000000 3 C 2.552121 1.511766 0.000000 4 H 3.385873 2.119186 1.100398 0.000000 5 C 3.137022 2.571718 1.541034 2.180846 0.000000 6 H 3.331129 2.821727 2.187610 2.563536 1.096899 7 H 4.184424 3.511460 2.188698 2.503808 1.095614 8 H 2.988181 2.887780 2.198699 3.101482 1.095895 9 Si 3.548415 2.821233 1.927246 2.401735 2.890335 10 C 3.656173 3.618985 3.146262 4.006943 3.570259 11 H 4.641380 4.589721 4.100608 4.843394 4.582914 12 H 3.039236 3.336105 3.344774 4.296587 3.873385 13 H 3.950772 4.018225 3.387080 4.314189 3.310631 14 C 4.152087 3.373104 3.115250 3.200101 4.491551 15 H 5.049009 4.399845 4.075183 4.192190 5.334085 16 H 4.667239 3.656302 3.331470 3.040901 4.768058 17 H 3.640606 3.074291 3.326055 3.551419 4.759506 18 C 5.277985 4.417625 3.101718 3.126485 3.537874 19 C 6.043014 4.961057 3.632545 3.202724 4.160708 20 C 7.373239 6.299465 4.911882 4.442632 5.195189 21 C 7.998418 7.072303 5.631441 5.379720 5.661410 22 C 7.455868 6.718526 5.315855 5.343387 5.228999 23 C 6.141365 5.479735 4.159076 4.361899 4.201088 24 H 5.975544 5.543257 4.362633 4.811613 4.285774 25 H 8.196083 7.570428 6.189736 6.315277 5.952574 26 H 9.061044 8.123383 6.667594 6.368818 6.619313 27 H 8.062251 6.898783 5.563492 4.916606 5.900002 28 H 5.793424 4.584671 3.417636 2.725504 4.215625 29 C 1.503178 2.520129 3.950492 4.631919 4.595244 30 H 2.162951 3.236311 4.595629 5.279763 4.953877 31 H 2.162580 3.253541 4.583063 5.345791 5.264879 32 H 2.160003 2.669322 4.179611 4.631320 5.056913 33 H 1.090993 2.103067 2.797531 3.811048 2.920069 34 H 2.079570 1.092212 2.215076 2.332430 3.455193 6 7 8 9 10 6 H 0.000000 7 H 1.775574 0.000000 8 H 1.765334 1.765732 0.000000 9 Si 3.871405 3.061041 3.124372 0.000000 10 C 4.588107 3.850972 3.167537 1.892475 0.000000 11 H 5.631106 4.725897 4.205637 2.504387 1.096494 12 H 4.753728 4.413023 3.369580 2.493654 1.095638 13 H 4.316776 3.482387 2.681360 2.524275 1.096079 14 C 5.298382 4.775045 4.819026 1.894394 3.093975 15 H 6.224943 5.504914 5.563609 2.503418 3.294531 16 H 5.454586 4.974582 5.308506 2.516955 4.057783 17 H 5.463182 5.261026 4.987096 2.505725 3.316294 18 C 4.512678 3.064663 3.938285 1.897288 3.100847 19 C 4.937046 3.586091 4.833332 2.880335 4.420128 20 C 5.908091 4.415883 5.853425 4.194947 5.543525 21 C 6.453116 4.770410 6.124225 4.728938 5.672802 22 C 6.143448 4.393574 5.455489 4.212143 4.729267 23 C 5.213732 3.557379 4.343269 2.904019 3.346254 24 H 5.344335 3.781442 4.148613 3.034165 2.811749 25 H 6.865750 5.099526 6.035044 5.059569 5.255017 26 H 7.353719 5.670263 7.086225 5.816003 6.715873 27 H 6.487515 5.134139 6.667097 5.034440 6.521659 28 H 4.851156 3.831087 5.028713 2.994363 4.782608 29 C 4.629178 5.661270 4.423138 4.839608 4.824971 30 H 4.787419 6.048153 4.710775 5.696832 5.602612 31 H 5.455589 6.290952 4.944676 5.088260 4.747100 32 H 5.033766 6.091191 5.096690 5.107034 5.409823 33 H 3.219242 3.927993 2.401770 3.610444 3.265250 34 H 3.570863 4.301840 3.929332 3.372628 4.419737 11 12 13 14 15 11 H 0.000000 12 H 1.768468 0.000000 13 H 1.770116 1.768771 0.000000 14 C 3.291157 3.303345 4.063224 0.000000 15 H 3.115990 3.598102 4.306825 1.096328 0.000000 16 H 4.300836 4.317170 4.940482 1.096658 1.767397 17 H 3.601555 3.152639 4.333068 1.095961 1.772885 18 C 3.326748 4.050835 3.331421 3.085252 3.303128 19 C 4.652038 5.283993 4.698968 3.552280 3.819961 20 C 5.653435 6.493858 5.686742 4.857202 4.965493 21 C 5.643437 6.721553 5.635122 5.629961 5.588427 22 C 4.621472 5.817771 4.566655 5.358913 5.257951 23 C 3.327888 4.429127 3.260731 4.209192 4.191285 24 H 2.688410 3.897845 2.542492 4.452121 4.378290 25 H 5.038809 6.347631 4.951809 6.258750 6.075257 26 H 6.639594 7.777107 6.629115 6.668442 6.579324 27 H 6.655569 7.425469 6.708144 5.480773 5.619800 28 H 5.117447 5.485820 5.196948 3.267750 3.719591 29 C 5.690354 3.992813 5.211008 5.022385 5.867288 30 H 6.518456 4.779566 5.822568 6.055488 6.921077 31 H 5.472055 3.765444 5.201979 5.133539 5.821973 32 H 6.228486 4.644421 5.926922 4.957920 5.845177 33 H 4.286102 2.657808 3.300232 4.586272 5.372267 34 H 5.284336 4.116643 4.964172 3.369175 4.440114 16 17 18 19 20 16 H 0.000000 17 H 1.770317 0.000000 18 C 3.294751 4.045216 0.000000 19 C 3.304596 4.574827 1.408783 0.000000 20 C 4.560564 5.912290 2.448151 1.395049 0.000000 21 C 5.552630 6.688708 2.831815 2.417171 1.396604 22 C 5.556062 6.353435 2.446931 2.782234 2.412674 23 C 4.576670 5.129122 1.406703 2.402935 2.784184 24 H 5.040879 5.232331 2.163629 3.396680 3.871457 25 H 6.545306 7.218805 3.426537 3.869556 3.400069 26 H 6.538993 7.738832 3.918899 3.403532 2.158419 27 H 4.989081 6.516945 3.428338 2.154981 1.087320 28 H 2.725546 4.210790 2.167626 1.089004 2.140334 29 C 5.502886 4.242018 6.652559 7.370474 8.732125 30 H 6.508082 5.320154 7.439264 8.156439 9.484753 31 H 5.762373 4.257952 6.963584 7.801927 9.172882 32 H 5.260403 4.107240 6.897920 7.443336 8.818368 33 H 5.238447 4.207443 5.228207 6.170534 7.434011 34 H 3.398448 2.946769 4.903971 5.212410 6.558246 21 22 23 24 25 21 C 0.000000 22 C 1.395063 0.000000 23 C 2.418484 1.396907 0.000000 24 H 3.394333 2.142545 1.087473 0.000000 25 H 2.156065 1.087340 2.155742 2.460041 0.000000 26 H 1.087084 2.157520 3.405121 4.290374 2.487145 27 H 2.157416 3.399793 3.871487 4.958777 4.301138 28 H 3.393873 3.871006 3.398304 4.310849 4.958345 29 C 9.416024 8.886339 7.550019 7.351729 9.628786 30 H 10.139296 9.593103 8.279803 8.048587 10.300646 31 H 9.778150 9.145101 7.767611 7.456717 9.830156 32 H 9.637908 9.244310 7.939697 7.866452 10.065942 33 H 7.880084 7.183900 5.866203 5.543230 7.811907 34 H 7.492336 7.297754 6.111978 6.297166 8.222312 26 27 28 29 30 26 H 0.000000 27 H 2.487892 0.000000 28 H 4.289141 2.457590 0.000000 29 C 10.486683 9.374439 7.017657 0.000000 30 H 11.193282 10.120747 7.819756 1.099011 0.000000 31 H 10.861057 9.876730 7.521003 1.098989 1.760425 32 H 10.702547 9.360442 6.941758 1.095772 1.774037 33 H 8.927677 8.219005 6.107869 2.208189 2.579492 34 H 8.527287 7.024735 4.624382 2.709134 3.479568 31 32 33 34 31 H 0.000000 32 H 1.774173 0.000000 33 H 2.579279 3.109076 0.000000 34 H 3.480000 2.395108 3.054944 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3067129 0.3003800 0.2973899 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9746829364 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.003803 -0.010404 -0.002461 Rot= 1.000000 0.000190 0.000121 -0.000388 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940835723 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000873009 -0.003268284 -0.001378613 2 6 -0.002303966 0.004947094 0.002445672 3 6 -0.001133794 0.005380328 0.000933748 4 1 0.001361586 -0.006325078 -0.001025791 5 6 0.001359750 0.000565947 -0.001381158 6 1 0.000053262 -0.000157348 0.000083567 7 1 0.000024845 -0.000035900 -0.000046505 8 1 -0.000082370 0.000375143 -0.000220192 9 14 -0.001073977 -0.000316351 0.000825581 10 6 -0.000045757 0.000263425 0.000237450 11 1 -0.000090440 -0.000022862 0.000054457 12 1 0.000044427 0.000092253 0.000084030 13 1 0.000028774 -0.000016911 0.000010310 14 6 0.000068307 -0.000023724 -0.000113525 15 1 0.000046122 -0.000043102 0.000038449 16 1 0.000025772 0.000069009 -0.000014913 17 1 0.000040433 -0.000025717 0.000073243 18 6 0.000026533 0.000011010 -0.000061774 19 6 0.000001725 -0.000015572 0.000042876 20 6 0.000016816 -0.000002122 -0.000004290 21 6 0.000008838 0.000002561 -0.000011564 22 6 -0.000015645 -0.000007862 -0.000011484 23 6 0.000007116 -0.000026219 0.000033095 24 1 0.000003078 0.000004534 -0.000014201 25 1 -0.000000510 -0.000000113 -0.000000432 26 1 -0.000002726 0.000001456 -0.000003041 27 1 -0.000000025 -0.000002178 0.000001041 28 1 0.000020675 0.000025092 0.000002533 29 6 0.000039395 -0.000224887 -0.000060408 30 1 -0.000025788 0.000068934 -0.000059204 31 1 0.000048233 -0.000038308 0.000040466 32 1 0.000000553 -0.000016273 0.000009477 33 1 0.000069344 -0.000243102 -0.000085067 34 1 0.000606407 -0.000994871 -0.000423831 ------------------------------------------------------------------- Cartesian Forces: Max 0.006325078 RMS 0.001134387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004281459 RMS 0.000578682 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 35 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00089 0.00116 0.00167 0.00252 0.00256 Eigenvalues --- 0.00295 0.01084 0.01219 0.01958 0.02010 Eigenvalues --- 0.02088 0.02136 0.02144 0.02396 0.02488 Eigenvalues --- 0.02643 0.02696 0.02734 0.02832 0.03015 Eigenvalues --- 0.03277 0.03399 0.03594 0.04145 0.04279 Eigenvalues --- 0.05076 0.05217 0.05364 0.05402 0.05442 Eigenvalues --- 0.07110 0.07136 0.08385 0.08954 0.11702 Eigenvalues --- 0.11955 0.12499 0.12678 0.13043 0.13499 Eigenvalues --- 0.14089 0.14149 0.14402 0.14456 0.14773 Eigenvalues --- 0.15385 0.15915 0.15952 0.15981 0.16019 Eigenvalues --- 0.16055 0.16157 0.16277 0.16620 0.16953 Eigenvalues --- 0.17167 0.18395 0.18858 0.19047 0.19560 Eigenvalues --- 0.19836 0.19986 0.21907 0.22024 0.23429 Eigenvalues --- 0.28394 0.32067 0.32332 0.33576 0.33692 Eigenvalues --- 0.33822 0.33920 0.33934 0.33983 0.33998 Eigenvalues --- 0.34065 0.34100 0.34195 0.34425 0.34601 Eigenvalues --- 0.34627 0.34935 0.35124 0.35126 0.35139 Eigenvalues --- 0.35165 0.35214 0.36116 0.38884 0.41388 Eigenvalues --- 0.41740 0.45523 0.45636 0.46421 0.59609 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.92106345D-04 EMin= 8.85133166D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03083071 RMS(Int)= 0.00068570 Iteration 2 RMS(Cart)= 0.00082421 RMS(Int)= 0.00006884 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00006884 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000249 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000272 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53200 0.00028 0.00000 -0.00036 -0.00036 2.53163 R2 2.84060 -0.00002 0.00000 -0.00015 -0.00015 2.84045 R3 2.06168 0.00003 0.00000 0.00021 0.00021 2.06188 R4 2.85682 0.00009 0.00000 0.00320 0.00320 2.86002 R5 2.06398 0.00000 0.00000 -0.00001 -0.00001 2.06397 R6 2.07945 -0.00007 0.00000 -0.00058 -0.00058 2.07888 R7 2.91213 -0.00129 0.00000 0.00146 0.00146 2.91359 R8 3.64197 0.00091 0.00000 -0.00127 -0.00127 3.64070 R9 2.07284 0.00007 0.00000 -0.00008 -0.00008 2.07276 R10 2.07041 -0.00001 0.00000 0.00025 0.00025 2.07066 R11 2.07094 -0.00012 0.00000 0.00000 0.00000 2.07094 R12 3.57626 0.00019 0.00000 0.00074 0.00074 3.57699 R13 3.57989 -0.00002 0.00000 -0.00020 -0.00020 3.57969 R14 3.58535 0.00003 0.00000 0.00061 0.00061 3.58597 R15 2.07207 0.00004 0.00000 0.00013 0.00013 2.07220 R16 2.07046 -0.00009 0.00000 -0.00020 -0.00020 2.07026 R17 2.07129 0.00002 0.00000 0.00001 0.00001 2.07130 R18 2.07176 -0.00002 0.00000 -0.00005 -0.00005 2.07171 R19 2.07238 0.00004 0.00000 -0.00012 -0.00012 2.07226 R20 2.07107 -0.00008 0.00000 -0.00009 -0.00009 2.07098 R21 2.66221 0.00003 0.00000 -0.00027 -0.00027 2.66195 R22 2.65828 0.00001 0.00000 0.00028 0.00028 2.65856 R23 2.63626 -0.00001 0.00000 0.00030 0.00030 2.63656 R24 2.05792 0.00001 0.00000 -0.00004 -0.00004 2.05788 R25 2.63920 -0.00002 0.00000 -0.00030 -0.00030 2.63890 R26 2.05474 0.00000 0.00000 0.00001 0.00001 2.05474 R27 2.63629 0.00001 0.00000 0.00025 0.00025 2.63654 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63977 -0.00001 0.00000 -0.00026 -0.00026 2.63951 R30 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R31 2.05503 -0.00001 0.00000 0.00002 0.00002 2.05504 R32 2.07683 -0.00003 0.00000 -0.00014 -0.00014 2.07669 R33 2.07679 -0.00005 0.00000 -0.00019 -0.00019 2.07660 R34 2.07071 -0.00002 0.00000 -0.00011 -0.00011 2.07060 A1 2.17736 0.00004 0.00000 0.00053 0.00053 2.17789 A2 2.08477 -0.00002 0.00000 -0.00033 -0.00033 2.08444 A3 2.02067 -0.00002 0.00000 -0.00028 -0.00028 2.02039 A4 2.21489 0.00032 0.00000 -0.00036 -0.00060 2.21430 A5 2.04497 0.00023 0.00000 0.00242 0.00218 2.04715 A6 2.01804 -0.00035 0.00000 0.00184 0.00160 2.01964 A7 1.87439 0.00036 0.00000 0.00098 0.00030 1.87469 A8 2.00343 -0.00088 0.00000 -0.01211 -0.01225 1.99118 A9 1.91378 0.00114 0.00000 0.01833 0.01829 1.93207 A10 1.92315 -0.00221 0.00000 -0.02889 -0.02897 1.89417 A11 1.77092 0.00204 0.00000 0.02511 0.02504 1.79596 A12 1.96201 -0.00011 0.00000 0.00057 0.00071 1.96272 A13 1.93609 0.00034 0.00000 0.00038 0.00038 1.93647 A14 1.93894 0.00010 0.00000 0.00120 0.00120 1.94014 A15 1.95261 -0.00067 0.00000 -0.00184 -0.00184 1.95077 A16 1.88774 -0.00015 0.00000 -0.00068 -0.00068 1.88706 A17 1.87156 0.00013 0.00000 -0.00015 -0.00015 1.87141 A18 1.87376 0.00025 0.00000 0.00108 0.00108 1.87485 A19 1.93572 0.00048 0.00000 0.00667 0.00667 1.94238 A20 1.90596 -0.00015 0.00000 -0.00081 -0.00081 1.90515 A21 1.89169 -0.00021 0.00000 -0.00347 -0.00347 1.88823 A22 1.91247 -0.00009 0.00000 -0.00041 -0.00042 1.91206 A23 1.91660 -0.00014 0.00000 -0.00252 -0.00252 1.91409 A24 1.90094 0.00010 0.00000 0.00044 0.00043 1.90137 A25 1.93755 0.00014 0.00000 -0.00227 -0.00227 1.93528 A26 1.92451 0.00002 0.00000 0.00320 0.00320 1.92771 A27 1.96389 -0.00006 0.00000 -0.00007 -0.00008 1.96382 A28 1.87721 -0.00009 0.00000 -0.00127 -0.00127 1.87594 A29 1.87921 -0.00005 0.00000 -0.00018 -0.00018 1.87902 A30 1.87819 0.00004 0.00000 0.00054 0.00054 1.87873 A31 1.93419 -0.00009 0.00000 0.00036 0.00036 1.93455 A32 1.95144 0.00010 0.00000 -0.00004 -0.00004 1.95141 A33 1.93750 -0.00004 0.00000 -0.00162 -0.00162 1.93589 A34 1.87450 -0.00002 0.00000 0.00047 0.00047 1.87496 A35 1.88385 0.00006 0.00000 0.00076 0.00076 1.88461 A36 1.87946 0.00000 0.00000 0.00015 0.00015 1.87961 A37 2.10286 0.00004 0.00000 -0.00052 -0.00052 2.10233 A38 2.13510 -0.00002 0.00000 0.00070 0.00070 2.13580 A39 2.04522 -0.00002 0.00000 -0.00018 -0.00018 2.04504 A40 2.12322 0.00002 0.00000 0.00016 0.00016 2.12338 A41 2.09208 0.00001 0.00000 0.00013 0.00013 2.09220 A42 2.06789 -0.00003 0.00000 -0.00029 -0.00029 2.06760 A43 2.09372 -0.00001 0.00000 -0.00004 -0.00004 2.09368 A44 2.09388 0.00000 0.00000 -0.00023 -0.00023 2.09366 A45 2.09558 0.00001 0.00000 0.00027 0.00027 2.09585 A46 2.08728 0.00000 0.00000 -0.00006 -0.00006 2.08722 A47 2.09755 0.00000 0.00000 0.00033 0.00033 2.09788 A48 2.09835 0.00000 0.00000 -0.00026 -0.00026 2.09809 A49 2.09521 0.00001 0.00000 0.00006 0.00006 2.09527 A50 2.09561 0.00000 0.00000 -0.00033 -0.00033 2.09528 A51 2.09236 0.00000 0.00000 0.00027 0.00027 2.09264 A52 2.12173 0.00000 0.00000 0.00006 0.00006 2.12179 A53 2.09067 -0.00001 0.00000 -0.00013 -0.00013 2.09054 A54 2.07078 0.00001 0.00000 0.00007 0.00007 2.07085 A55 1.94606 0.00014 0.00000 -0.00018 -0.00018 1.94588 A56 1.94556 -0.00010 0.00000 -0.00022 -0.00022 1.94534 A57 1.94539 -0.00001 0.00000 -0.00004 -0.00004 1.94535 A58 1.85766 -0.00002 0.00000 0.00019 0.00019 1.85786 A59 1.88251 -0.00005 0.00000 -0.00009 -0.00009 1.88242 A60 1.88274 0.00004 0.00000 0.00037 0.00037 1.88311 D1 3.08713 0.00115 0.00000 0.02543 0.02543 3.11256 D2 0.06122 -0.00105 0.00000 -0.01733 -0.01733 0.04388 D3 -0.08524 0.00097 0.00000 0.02229 0.02229 -0.06295 D4 -3.11115 -0.00122 0.00000 -0.02048 -0.02048 -3.13163 D5 2.07545 -0.00009 0.00000 -0.00270 -0.00270 2.07275 D6 -2.13429 -0.00009 0.00000 -0.00272 -0.00272 -2.13701 D7 -0.02944 -0.00011 0.00000 -0.00243 -0.00243 -0.03187 D8 -1.03638 0.00008 0.00000 0.00035 0.00035 -1.03604 D9 1.03706 0.00009 0.00000 0.00032 0.00032 1.03738 D10 -3.14127 0.00006 0.00000 0.00061 0.00061 -3.14066 D11 2.96706 -0.00428 0.00000 0.00000 0.00000 2.96706 D12 0.82223 -0.00111 0.00000 0.04466 0.04467 0.86689 D13 -1.40577 -0.00123 0.00000 0.03792 0.03798 -1.36779 D14 -0.28867 -0.00208 0.00000 0.04223 0.04222 -0.24646 D15 -2.43350 0.00109 0.00000 0.08690 0.08688 -2.34662 D16 1.62169 0.00097 0.00000 0.08016 0.08020 1.70188 D17 0.98314 -0.00090 0.00000 -0.00228 -0.00215 0.98099 D18 3.08351 -0.00079 0.00000 -0.00208 -0.00195 3.08156 D19 -1.10589 -0.00086 0.00000 -0.00112 -0.00099 -1.10688 D20 -1.13527 0.00094 0.00000 0.02716 0.02703 -1.10824 D21 0.96510 0.00105 0.00000 0.02736 0.02723 0.99233 D22 3.05889 0.00098 0.00000 0.02832 0.02819 3.08708 D23 -3.09671 -0.00016 0.00000 0.01343 0.01344 -3.08327 D24 -0.99634 -0.00005 0.00000 0.01363 0.01364 -0.98269 D25 1.09745 -0.00012 0.00000 0.01459 0.01460 1.11205 D26 1.21918 -0.00068 0.00000 -0.00305 -0.00312 1.21607 D27 -0.89015 -0.00078 0.00000 -0.00624 -0.00631 -0.89646 D28 -2.95878 -0.00069 0.00000 -0.00430 -0.00437 -2.96315 D29 -3.08568 0.00113 0.00000 0.01690 0.01700 -3.06868 D30 1.08817 0.00103 0.00000 0.01371 0.01380 1.10197 D31 -0.98046 0.00112 0.00000 0.01565 0.01574 -0.96472 D32 -1.03172 -0.00034 0.00000 -0.00227 -0.00229 -1.03401 D33 -3.14106 -0.00044 0.00000 -0.00546 -0.00548 3.13665 D34 1.07350 -0.00036 0.00000 -0.00352 -0.00355 1.06995 D35 -3.11960 -0.00005 0.00000 -0.02300 -0.02301 3.14058 D36 -1.04097 -0.00007 0.00000 -0.02397 -0.02397 -1.06494 D37 1.05608 -0.00005 0.00000 -0.02111 -0.02111 1.03497 D38 -1.01412 0.00001 0.00000 -0.02002 -0.02001 -1.03413 D39 1.06452 0.00000 0.00000 -0.02098 -0.02098 1.04353 D40 -3.12162 0.00002 0.00000 -0.01812 -0.01812 -3.13974 D41 1.07318 -0.00001 0.00000 -0.02128 -0.02128 1.05190 D42 -3.13137 -0.00002 0.00000 -0.02225 -0.02225 3.12957 D43 -1.03432 -0.00001 0.00000 -0.01938 -0.01938 -1.05370 D44 -3.13292 0.00025 0.00000 -0.00240 -0.00240 -3.13532 D45 -1.04223 0.00023 0.00000 -0.00158 -0.00158 -1.04382 D46 1.05702 0.00027 0.00000 -0.00253 -0.00253 1.05449 D47 1.02681 -0.00020 0.00000 -0.00985 -0.00985 1.01696 D48 3.11750 -0.00022 0.00000 -0.00904 -0.00904 3.10846 D49 -1.06643 -0.00018 0.00000 -0.00998 -0.00998 -1.07641 D50 -1.07008 -0.00003 0.00000 -0.00679 -0.00679 -1.07687 D51 1.02061 -0.00005 0.00000 -0.00598 -0.00598 1.01463 D52 3.11986 -0.00001 0.00000 -0.00692 -0.00692 3.11294 D53 1.10592 -0.00019 0.00000 0.00666 0.00666 1.11258 D54 -2.03050 -0.00019 0.00000 0.00827 0.00827 -2.02223 D55 -3.06022 0.00018 0.00000 0.01113 0.01113 -3.04909 D56 0.08655 0.00019 0.00000 0.01274 0.01274 0.09929 D57 -0.96589 0.00005 0.00000 0.00937 0.00937 -0.95651 D58 2.18088 0.00005 0.00000 0.01098 0.01098 2.19186 D59 -3.13666 0.00000 0.00000 0.00165 0.00165 -3.13501 D60 0.00707 0.00001 0.00000 0.00157 0.00157 0.00864 D61 0.00002 0.00000 0.00000 0.00012 0.00012 0.00014 D62 -3.13944 0.00001 0.00000 0.00005 0.00005 -3.13939 D63 3.13742 0.00000 0.00000 -0.00173 -0.00173 3.13569 D64 -0.00651 0.00000 0.00000 -0.00144 -0.00145 -0.00795 D65 0.00084 0.00000 0.00000 -0.00018 -0.00018 0.00067 D66 3.14010 0.00000 0.00000 0.00011 0.00011 3.14021 D67 -0.00074 0.00000 0.00000 -0.00009 -0.00009 -0.00083 D68 -3.14069 0.00000 0.00000 0.00006 0.00006 -3.14063 D69 3.13874 -0.00001 0.00000 -0.00002 -0.00002 3.13873 D70 -0.00120 -0.00001 0.00000 0.00013 0.00013 -0.00107 D71 0.00061 0.00000 0.00000 0.00010 0.00010 0.00071 D72 -3.14042 0.00000 0.00000 0.00005 0.00005 -3.14037 D73 3.14055 0.00000 0.00000 -0.00005 -0.00005 3.14051 D74 -0.00047 0.00000 0.00000 -0.00010 -0.00010 -0.00057 D75 0.00023 0.00000 0.00000 -0.00015 -0.00015 0.00008 D76 -3.14073 0.00000 0.00000 -0.00018 -0.00018 -3.14091 D77 3.14126 0.00000 0.00000 -0.00010 -0.00010 3.14116 D78 0.00030 0.00000 0.00000 -0.00013 -0.00013 0.00017 D79 -0.00098 0.00000 0.00000 0.00019 0.00019 -0.00079 D80 -3.14026 0.00000 0.00000 -0.00009 -0.00009 -3.14036 D81 3.13998 0.00000 0.00000 0.00023 0.00023 3.14021 D82 0.00070 0.00000 0.00000 -0.00006 -0.00006 0.00064 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.158605 0.001800 NO RMS Displacement 0.030798 0.001200 NO Predicted change in Energy=-2.020828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628670 -0.137114 0.743072 2 6 0 0.646496 0.273258 0.760258 3 6 0 1.613497 0.184293 1.921097 4 1 0 2.612109 0.441856 1.538161 5 6 0 1.684338 -1.209902 2.575596 6 1 0 1.938782 -1.978232 1.835311 7 1 0 2.440342 -1.236803 3.368312 8 1 0 0.727058 -1.496938 3.025280 9 14 0 1.270311 1.581935 3.201919 10 6 0 -0.364632 1.294381 4.111428 11 1 0 -0.552780 2.092792 4.839156 12 1 0 -1.200821 1.290426 3.403637 13 1 0 -0.382308 0.340949 4.651850 14 6 0 1.211066 3.248202 2.302822 15 1 0 1.023119 4.065775 3.008605 16 1 0 2.154867 3.467898 1.789507 17 1 0 0.413001 3.259421 1.551823 18 6 0 2.699744 1.605837 4.449750 19 6 0 4.008454 1.915219 4.030428 20 6 0 5.079178 1.932486 4.924772 21 6 0 4.866179 1.639134 6.273339 22 6 0 3.579898 1.329345 6.716156 23 6 0 2.514230 1.313585 5.813347 24 1 0 1.520980 1.070273 6.183309 25 1 0 3.405405 1.100358 7.764696 26 1 0 5.697414 1.652560 6.973777 27 1 0 6.078142 2.175975 4.571140 28 1 0 4.201686 2.150403 2.984849 29 6 0 -1.560059 0.006718 -0.427883 30 1 0 -1.906159 -0.971582 -0.789551 31 1 0 -2.460924 0.574997 -0.157583 32 1 0 -1.075416 0.521987 -1.264665 33 1 0 -1.040943 -0.642862 1.617574 34 1 0 1.020288 0.784002 -0.129876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339682 0.000000 3 C 2.553107 1.513457 0.000000 4 H 3.386742 2.120659 1.100093 0.000000 5 C 3.139908 2.563656 1.541806 2.159939 0.000000 6 H 3.342830 2.809796 2.188535 2.529525 1.096857 7 H 4.185694 3.507151 2.190346 2.489348 1.095748 8 H 2.982548 2.875831 2.198074 3.086075 1.095897 9 Si 3.550659 2.839628 1.926573 2.422456 2.891030 10 C 3.669430 3.646287 3.153227 4.026102 3.581689 11 H 4.664349 4.624541 4.104899 4.861963 4.586523 12 H 3.073082 3.381517 3.367765 4.328800 3.906589 13 H 3.945603 4.025855 3.385970 4.321085 3.314664 14 C 4.156659 3.398314 3.113713 3.228499 4.491446 15 H 5.052259 4.424940 4.073957 4.221360 5.334555 16 H 4.673244 3.679709 3.330534 3.070696 4.766670 17 H 3.643571 3.098106 3.321741 3.574204 4.758073 18 C 5.277848 4.427634 3.097549 3.136858 3.531556 19 C 6.043318 4.969186 3.630593 3.214338 4.157455 20 C 7.372203 6.304354 4.908073 4.447194 5.188272 21 C 7.995766 7.075691 5.624812 5.379239 5.649285 22 C 7.452535 6.722565 5.307586 5.341898 5.213938 23 C 6.139222 5.486750 4.151655 4.364254 4.188047 24 H 5.972851 5.550624 4.354305 4.812781 4.271004 25 H 8.191965 7.573494 6.180433 6.311313 5.935160 26 H 9.057811 8.125396 6.660612 6.366382 6.606244 27 H 8.061377 6.902603 5.560807 4.921332 5.895072 28 H 5.795743 4.594764 3.419924 2.745686 4.218552 29 C 1.503100 2.520239 3.952302 4.632673 4.585538 30 H 2.162694 3.235364 4.590385 5.275490 4.926731 31 H 2.162276 3.254157 4.590694 5.350602 5.276299 32 H 2.159862 2.669674 4.182508 4.632505 5.036198 33 H 1.091102 2.102788 2.796849 3.811524 2.943892 34 H 2.080758 1.092208 2.217665 2.330946 3.425813 6 7 8 9 10 6 H 0.000000 7 H 1.775210 0.000000 8 H 1.765203 1.766545 0.000000 9 Si 3.871597 3.056460 3.131419 0.000000 10 C 4.603958 3.850584 3.187941 1.892864 0.000000 11 H 5.639522 4.712576 4.220699 2.503035 1.096562 12 H 4.795923 4.432404 3.410172 2.496429 1.095534 13 H 4.324229 3.479099 2.693372 2.524579 1.096085 14 C 5.297524 4.770919 4.824165 1.894289 3.093752 15 H 6.224555 5.500477 5.570611 2.503584 3.289787 16 H 5.450608 4.970748 5.311814 2.516784 4.057508 17 H 5.462727 5.256022 4.989254 2.504347 3.319288 18 C 4.501101 3.052442 3.943072 1.897613 3.098689 19 C 4.925550 3.582265 4.839493 2.880093 4.417679 20 C 5.890719 4.407995 5.857470 4.195066 5.541099 21 C 6.430480 4.753408 6.125125 4.729394 5.670459 22 C 6.120128 4.369412 5.454277 4.212821 4.727066 23 C 5.195380 3.533856 4.343541 2.904980 3.344361 24 H 5.326633 3.753936 4.146568 3.035345 2.810418 25 H 6.840051 5.071673 6.031712 5.060581 5.253303 26 H 7.328969 5.652992 7.086212 5.816455 6.713400 27 H 6.471205 5.131027 6.671886 5.034172 6.519040 28 H 4.846422 3.836997 5.037636 2.993867 4.780504 29 C 4.615622 5.653374 4.406384 4.864952 4.867490 30 H 4.763068 6.020816 4.665057 5.704580 5.615201 31 H 5.463334 6.303726 4.958504 5.120770 4.810032 32 H 4.994631 6.076049 5.072337 5.155220 5.477608 33 H 3.272520 3.941725 2.415970 3.577956 3.229492 34 H 3.512198 4.282233 3.904315 3.435122 4.490785 11 12 13 14 15 11 H 0.000000 12 H 1.767616 0.000000 13 H 1.770056 1.769041 0.000000 14 C 3.298351 3.295737 4.063114 0.000000 15 H 3.118820 3.578341 4.306949 1.096302 0.000000 16 H 4.303793 4.313634 4.940453 1.096594 1.767628 17 H 3.619436 3.148107 4.331300 1.095916 1.773320 18 C 3.311749 4.050709 3.337639 3.085908 3.307456 19 C 4.635778 5.283917 4.705665 3.547794 3.818538 20 C 5.634890 6.493418 5.695201 4.854691 4.967316 21 C 5.623861 6.720512 5.644567 5.631515 5.596087 22 C 4.602718 5.816320 4.575737 5.363851 5.269829 23 C 3.311007 4.428188 3.268797 4.214828 4.202921 24 H 2.674467 3.896568 2.549468 4.460673 4.393136 25 H 5.021049 6.346044 4.961178 6.265814 6.090105 26 H 6.619316 7.775776 6.638877 6.670173 6.587505 27 H 6.636858 7.424995 6.716491 5.475706 5.618372 28 H 5.103600 5.486531 5.202502 3.257934 3.711132 29 C 5.753956 4.056784 5.225178 5.063902 5.912546 30 H 6.550143 4.816327 5.801181 6.089864 6.955690 31 H 5.559866 3.844734 5.244622 5.165572 5.860788 32 H 6.324335 4.732787 5.959725 5.038573 5.934907 33 H 4.254492 2.636889 3.257072 4.547691 5.326029 34 H 5.373896 4.204224 5.002846 3.467953 4.540937 16 17 18 19 20 16 H 0.000000 17 H 1.770325 0.000000 18 C 3.292576 4.044937 0.000000 19 C 3.296714 4.569206 1.408641 0.000000 20 C 4.554006 5.908531 2.448275 1.395206 0.000000 21 C 5.549806 6.689457 2.831965 2.417140 1.396444 22 C 5.556617 6.358047 2.446980 2.782093 2.412607 23 C 4.578373 5.134397 1.406849 2.402805 2.784163 24 H 5.045386 5.241245 2.163686 3.396521 3.871447 25 H 6.547670 7.226051 3.426708 3.869422 3.399871 26 H 6.536188 7.739806 3.919045 3.403657 2.158471 27 H 4.979823 6.510295 3.428318 2.154987 1.087323 28 H 2.711845 4.199716 2.167560 1.088984 2.140276 29 C 5.540510 4.288622 6.670413 7.384257 8.742937 30 H 6.546178 5.363014 7.436915 8.157724 9.480613 31 H 5.784942 4.288082 6.994472 7.822307 9.193815 32 H 5.333018 4.200183 6.934054 7.471602 8.841813 33 H 5.209713 4.164864 5.202943 6.153215 7.417942 34 H 3.489211 3.053622 4.946611 5.245657 6.583545 21 22 23 24 25 21 C 0.000000 22 C 1.395197 0.000000 23 C 2.418520 1.396767 0.000000 24 H 3.394417 2.142472 1.087482 0.000000 25 H 2.155989 1.087345 2.155787 2.460233 0.000000 26 H 1.087081 2.157477 3.405020 4.290279 2.486722 27 H 2.157436 3.399867 3.871467 4.958768 4.301078 28 H 3.393687 3.870841 3.398261 4.310802 4.958185 29 C 9.426966 8.899763 7.567079 7.371011 9.642107 30 H 10.127428 9.577406 8.268016 8.033382 10.280115 31 H 9.806915 9.181985 7.807028 7.503850 9.871794 32 H 9.662923 9.274550 7.975616 7.906593 10.096615 33 H 7.859882 7.158025 5.837077 5.508559 7.784339 34 H 7.518197 7.329199 6.150953 6.339475 8.253068 26 27 28 29 30 26 H 0.000000 27 H 2.488289 0.000000 28 H 4.289125 2.457246 0.000000 29 C 10.495917 9.382857 7.031346 0.000000 30 H 11.178984 10.118951 7.829346 1.098936 0.000000 31 H 10.889257 9.891390 7.533071 1.098891 1.760414 32 H 10.724801 9.379003 6.968351 1.095713 1.773870 33 H 8.908610 8.206752 6.095649 2.208014 2.578934 34 H 8.549373 7.044078 4.657237 2.711303 3.475821 31 32 33 34 31 H 0.000000 32 H 1.774282 0.000000 33 H 2.578896 3.108917 0.000000 34 H 3.487590 2.397576 3.055846 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3020114 0.3000322 0.2968966 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4099683670 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.005331 0.014268 0.000034 Rot= 0.999999 -0.000993 -0.000341 -0.000399 Ang= -0.13 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941045888 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904252 -0.002885554 -0.001000018 2 6 -0.001297050 0.003744970 0.001474697 3 6 -0.000313890 0.002324814 0.000263872 4 1 0.000575571 -0.003114672 -0.000709771 5 6 0.000035065 -0.000004267 -0.000042660 6 1 0.000005502 -0.000016060 -0.000002089 7 1 0.000012664 0.000008368 -0.000017837 8 1 -0.000012048 0.000026525 -0.000009891 9 14 -0.000020480 -0.000010438 0.000044111 10 6 0.000003301 0.000044459 0.000032024 11 1 -0.000002147 -0.000018667 0.000014351 12 1 0.000042662 -0.000019183 -0.000049740 13 1 -0.000011677 -0.000013939 -0.000012217 14 6 -0.000019050 -0.000096354 0.000039916 15 1 0.000003538 0.000020818 -0.000012225 16 1 0.000008732 0.000026867 -0.000013890 17 1 0.000015290 0.000027981 -0.000002544 18 6 -0.000049746 -0.000008160 0.000042033 19 6 0.000149767 0.000003891 0.000052570 20 6 -0.000054535 0.000026058 -0.000124570 21 6 -0.000088028 -0.000035102 0.000098332 22 6 0.000121838 0.000015938 0.000031617 23 6 -0.000068610 -0.000000791 -0.000113037 24 1 0.000002903 0.000000831 0.000013861 25 1 -0.000028745 0.000000003 -0.000005782 26 1 0.000015490 0.000004901 -0.000017546 27 1 0.000007032 -0.000003739 0.000020025 28 1 -0.000010724 0.000003858 -0.000003012 29 6 0.000036014 -0.000027640 -0.000001519 30 1 -0.000015611 0.000005277 -0.000004601 31 1 -0.000007038 -0.000002942 -0.000015691 32 1 0.000015808 0.000016575 0.000006954 33 1 -0.000054941 0.000049538 0.000041797 34 1 0.000098892 -0.000094161 -0.000017518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744970 RMS 0.000659007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002496891 RMS 0.000302362 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 35 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-04 DEPred=-2.02D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.1467D+00 5.3613D-01 Trust test= 1.04D+00 RLast= 1.79D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00116 0.00167 0.00252 0.00256 Eigenvalues --- 0.00295 0.01006 0.01220 0.01965 0.02010 Eigenvalues --- 0.02088 0.02136 0.02144 0.02397 0.02488 Eigenvalues --- 0.02643 0.02694 0.02734 0.02833 0.03018 Eigenvalues --- 0.03271 0.03427 0.03597 0.04160 0.04246 Eigenvalues --- 0.05076 0.05228 0.05362 0.05403 0.05441 Eigenvalues --- 0.07111 0.07138 0.08393 0.08975 0.11704 Eigenvalues --- 0.11962 0.12486 0.12674 0.13051 0.13502 Eigenvalues --- 0.14097 0.14167 0.14395 0.14455 0.14791 Eigenvalues --- 0.15393 0.15915 0.15957 0.15979 0.16020 Eigenvalues --- 0.16057 0.16153 0.16285 0.16617 0.16953 Eigenvalues --- 0.17155 0.18391 0.18855 0.19068 0.19568 Eigenvalues --- 0.19840 0.20008 0.21907 0.22024 0.23429 Eigenvalues --- 0.28376 0.32072 0.32325 0.33579 0.33692 Eigenvalues --- 0.33823 0.33920 0.33933 0.33984 0.33997 Eigenvalues --- 0.34064 0.34100 0.34195 0.34425 0.34600 Eigenvalues --- 0.34627 0.34935 0.35124 0.35126 0.35138 Eigenvalues --- 0.35165 0.35210 0.36121 0.38894 0.41389 Eigenvalues --- 0.41741 0.45523 0.45636 0.46421 0.59600 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.12098284D-06 EMin= 8.85704351D-04 Quartic linear search produced a step of 0.08706. Iteration 1 RMS(Cart)= 0.00751555 RMS(Int)= 0.00002443 Iteration 2 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53163 0.00006 -0.00003 0.00002 -0.00001 2.53162 R2 2.84045 -0.00001 -0.00001 0.00002 0.00001 2.84046 R3 2.06188 0.00003 0.00002 0.00006 0.00008 2.06197 R4 2.86002 -0.00012 0.00028 -0.00033 -0.00005 2.85997 R5 2.06397 0.00000 0.00000 0.00001 0.00001 2.06398 R6 2.07888 0.00004 -0.00005 0.00012 0.00007 2.07895 R7 2.91359 -0.00005 0.00013 0.00020 0.00032 2.91392 R8 3.64070 -0.00001 -0.00011 -0.00028 -0.00039 3.64031 R9 2.07276 0.00001 -0.00001 0.00003 0.00002 2.07278 R10 2.07066 0.00000 0.00002 0.00003 0.00006 2.07072 R11 2.07094 0.00000 0.00000 -0.00001 -0.00001 2.07093 R12 3.57699 -0.00003 0.00006 -0.00018 -0.00012 3.57688 R13 3.57969 -0.00003 -0.00002 -0.00021 -0.00023 3.57946 R14 3.58597 -0.00001 0.00005 -0.00012 -0.00007 3.58590 R15 2.07220 0.00000 0.00001 -0.00008 -0.00007 2.07213 R16 2.07026 0.00000 -0.00002 0.00003 0.00001 2.07027 R17 2.07130 0.00001 0.00000 0.00001 0.00001 2.07131 R18 2.07171 0.00001 0.00000 0.00004 0.00004 2.07175 R19 2.07226 0.00002 -0.00001 0.00004 0.00003 2.07229 R20 2.07098 -0.00001 -0.00001 0.00000 -0.00001 2.07097 R21 2.66195 0.00008 -0.00002 0.00018 0.00016 2.66211 R22 2.65856 -0.00006 0.00002 -0.00010 -0.00007 2.65849 R23 2.63656 -0.00008 0.00003 -0.00021 -0.00018 2.63638 R24 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R25 2.63890 0.00006 -0.00003 0.00018 0.00016 2.63905 R26 2.05474 0.00000 0.00000 0.00000 0.00001 2.05475 R27 2.63654 -0.00005 0.00002 -0.00015 -0.00013 2.63641 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63951 0.00006 -0.00002 0.00013 0.00011 2.63962 R30 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05478 R31 2.05504 0.00000 0.00000 0.00000 0.00000 2.05505 R32 2.07669 0.00000 -0.00001 0.00002 0.00001 2.07670 R33 2.07660 0.00000 -0.00002 -0.00001 -0.00002 2.07658 R34 2.07060 0.00001 -0.00001 0.00000 -0.00001 2.07059 A1 2.17789 -0.00007 0.00005 -0.00036 -0.00031 2.17758 A2 2.08444 0.00006 -0.00003 0.00030 0.00027 2.08472 A3 2.02039 0.00001 -0.00002 0.00012 0.00009 2.02048 A4 2.21430 0.00011 -0.00005 0.00032 0.00024 2.21453 A5 2.04715 0.00009 0.00019 0.00022 0.00039 2.04754 A6 2.01964 -0.00012 0.00014 -0.00035 -0.00024 2.01940 A7 1.87469 0.00001 0.00003 -0.00054 -0.00058 1.87411 A8 1.99118 -0.00029 -0.00107 -0.00012 -0.00120 1.98998 A9 1.93207 0.00038 0.00159 0.00036 0.00195 1.93402 A10 1.89417 -0.00086 -0.00252 0.00043 -0.00211 1.89207 A11 1.79596 0.00093 0.00218 0.00024 0.00242 1.79838 A12 1.96272 -0.00008 0.00006 -0.00034 -0.00027 1.96246 A13 1.93647 0.00002 0.00003 -0.00013 -0.00010 1.93637 A14 1.94014 -0.00002 0.00010 -0.00012 -0.00002 1.94012 A15 1.95077 -0.00004 -0.00016 0.00020 0.00004 1.95081 A16 1.88706 0.00000 -0.00006 -0.00009 -0.00015 1.88691 A17 1.87141 0.00001 -0.00001 0.00003 0.00002 1.87143 A18 1.87485 0.00003 0.00009 0.00012 0.00022 1.87506 A19 1.94238 -0.00007 0.00058 -0.00180 -0.00122 1.94117 A20 1.90515 0.00003 -0.00007 0.00065 0.00058 1.90572 A21 1.88823 0.00003 -0.00030 0.00082 0.00052 1.88875 A22 1.91206 0.00002 -0.00004 -0.00007 -0.00011 1.91195 A23 1.91409 0.00003 -0.00022 0.00051 0.00029 1.91438 A24 1.90137 -0.00003 0.00004 -0.00008 -0.00004 1.90133 A25 1.93528 0.00004 -0.00020 0.00097 0.00077 1.93606 A26 1.92771 -0.00009 0.00028 -0.00135 -0.00107 1.92664 A27 1.96382 0.00001 -0.00001 0.00003 0.00002 1.96384 A28 1.87594 0.00004 -0.00011 0.00053 0.00042 1.87636 A29 1.87902 -0.00001 -0.00002 0.00013 0.00011 1.87913 A30 1.87873 0.00002 0.00005 -0.00028 -0.00023 1.87850 A31 1.93455 0.00002 0.00003 0.00007 0.00010 1.93465 A32 1.95141 0.00003 0.00000 0.00046 0.00045 1.95186 A33 1.93589 0.00003 -0.00014 0.00010 -0.00004 1.93585 A34 1.87496 -0.00003 0.00004 -0.00017 -0.00013 1.87484 A35 1.88461 -0.00003 0.00007 -0.00024 -0.00017 1.88444 A36 1.87961 -0.00003 0.00001 -0.00027 -0.00025 1.87935 A37 2.10233 0.00004 -0.00005 0.00041 0.00036 2.10270 A38 2.13580 -0.00004 0.00006 -0.00046 -0.00040 2.13540 A39 2.04504 0.00000 -0.00002 0.00005 0.00003 2.04507 A40 2.12338 0.00000 0.00001 -0.00006 -0.00005 2.12333 A41 2.09220 -0.00001 0.00001 -0.00004 -0.00003 2.09217 A42 2.06760 0.00001 -0.00003 0.00011 0.00008 2.06768 A43 2.09368 0.00000 0.00000 0.00002 0.00002 2.09369 A44 2.09366 0.00002 -0.00002 0.00014 0.00012 2.09378 A45 2.09585 -0.00002 0.00002 -0.00016 -0.00014 2.09571 A46 2.08722 0.00000 -0.00001 0.00005 0.00005 2.08726 A47 2.09788 -0.00003 0.00003 -0.00026 -0.00023 2.09765 A48 2.09809 0.00003 -0.00002 0.00020 0.00018 2.09827 A49 2.09527 0.00000 0.00001 -0.00006 -0.00005 2.09522 A50 2.09528 0.00003 -0.00003 0.00022 0.00019 2.09547 A51 2.09264 -0.00002 0.00002 -0.00016 -0.00014 2.09250 A52 2.12179 0.00000 0.00001 0.00000 0.00001 2.12179 A53 2.09054 0.00002 -0.00001 0.00011 0.00010 2.09064 A54 2.07085 -0.00001 0.00001 -0.00011 -0.00010 2.07075 A55 1.94588 0.00002 -0.00002 -0.00002 -0.00004 1.94584 A56 1.94534 0.00002 -0.00002 0.00024 0.00022 1.94556 A57 1.94535 -0.00003 0.00000 -0.00026 -0.00027 1.94509 A58 1.85786 -0.00002 0.00002 -0.00009 -0.00007 1.85779 A59 1.88242 0.00001 -0.00001 0.00013 0.00012 1.88254 A60 1.88311 0.00000 0.00003 0.00001 0.00004 1.88315 D1 3.11256 0.00069 0.00221 0.00213 0.00435 3.11691 D2 0.04388 -0.00063 -0.00151 -0.00111 -0.00262 0.04127 D3 -0.06295 0.00071 0.00194 0.00438 0.00632 -0.05663 D4 -3.13163 -0.00061 -0.00178 0.00114 -0.00064 -3.13227 D5 2.07275 0.00001 -0.00023 0.00001 -0.00023 2.07253 D6 -2.13701 0.00001 -0.00024 0.00004 -0.00019 -2.13720 D7 -0.03187 0.00000 -0.00021 0.00004 -0.00017 -0.03204 D8 -1.03604 -0.00001 0.00003 -0.00217 -0.00214 -1.03818 D9 1.03738 -0.00001 0.00003 -0.00214 -0.00211 1.03528 D10 -3.14066 -0.00002 0.00005 -0.00214 -0.00209 3.14043 D11 2.96706 -0.00250 0.00000 0.00000 0.00000 2.96706 D12 0.86689 -0.00124 0.00389 -0.00008 0.00381 0.87070 D13 -1.36779 -0.00121 0.00331 0.00018 0.00349 -1.36430 D14 -0.24646 -0.00119 0.00368 0.00322 0.00689 -0.23957 D15 -2.34662 0.00006 0.00756 0.00313 0.01070 -2.33592 D16 1.70188 0.00009 0.00698 0.00339 0.01038 1.71226 D17 0.98099 -0.00033 -0.00019 -0.00109 -0.00127 0.97972 D18 3.08156 -0.00033 -0.00017 -0.00138 -0.00154 3.08002 D19 -1.10688 -0.00033 -0.00009 -0.00118 -0.00125 -1.10814 D20 -1.10824 0.00045 0.00235 -0.00062 0.00172 -1.10652 D21 0.99233 0.00044 0.00237 -0.00091 0.00144 0.99378 D22 3.08708 0.00044 0.00245 -0.00071 0.00173 3.08881 D23 -3.08327 -0.00012 0.00117 -0.00099 0.00018 -3.08309 D24 -0.98269 -0.00013 0.00119 -0.00128 -0.00009 -0.98278 D25 1.11205 -0.00013 0.00127 -0.00108 0.00020 1.11224 D26 1.21607 -0.00026 -0.00027 0.00174 0.00146 1.21753 D27 -0.89646 -0.00026 -0.00055 0.00255 0.00200 -0.89446 D28 -2.96315 -0.00026 -0.00038 0.00181 0.00142 -2.96173 D29 -3.06868 0.00039 0.00148 0.00140 0.00289 -3.06580 D30 1.10197 0.00039 0.00120 0.00221 0.00342 1.10539 D31 -0.96472 0.00040 0.00137 0.00146 0.00284 -0.96187 D32 -1.03401 -0.00012 -0.00020 0.00188 0.00168 -1.03233 D33 3.13665 -0.00012 -0.00048 0.00269 0.00221 3.13886 D34 1.06995 -0.00011 -0.00031 0.00195 0.00164 1.07159 D35 3.14058 0.00000 -0.00200 -0.00206 -0.00406 3.13651 D36 -1.06494 0.00001 -0.00209 -0.00165 -0.00374 -1.06868 D37 1.03497 -0.00002 -0.00184 -0.00293 -0.00477 1.03020 D38 -1.03413 0.00001 -0.00174 -0.00246 -0.00420 -1.03834 D39 1.04353 0.00002 -0.00183 -0.00205 -0.00388 1.03966 D40 -3.13974 -0.00001 -0.00158 -0.00333 -0.00490 3.13854 D41 1.05190 -0.00001 -0.00185 -0.00228 -0.00414 1.04777 D42 3.12957 0.00001 -0.00194 -0.00187 -0.00381 3.12576 D43 -1.05370 -0.00003 -0.00169 -0.00315 -0.00484 -1.05854 D44 -3.13532 -0.00003 -0.00021 -0.00149 -0.00170 -3.13702 D45 -1.04382 -0.00003 -0.00014 -0.00135 -0.00149 -1.04530 D46 1.05449 -0.00003 -0.00022 -0.00131 -0.00153 1.05296 D47 1.01696 0.00003 -0.00086 0.00036 -0.00049 1.01647 D48 3.10846 0.00002 -0.00079 0.00050 -0.00028 3.10818 D49 -1.07641 0.00003 -0.00087 0.00055 -0.00032 -1.07674 D50 -1.07687 0.00000 -0.00059 -0.00017 -0.00076 -1.07763 D51 1.01463 0.00000 -0.00052 -0.00003 -0.00055 1.01408 D52 3.11294 0.00001 -0.00060 0.00001 -0.00059 3.11235 D53 1.11258 0.00004 0.00058 0.00881 0.00939 1.12196 D54 -2.02223 0.00004 0.00072 0.00874 0.00946 -2.01277 D55 -3.04909 -0.00001 0.00097 0.00743 0.00840 -3.04069 D56 0.09929 -0.00002 0.00111 0.00736 0.00847 0.10776 D57 -0.95651 0.00000 0.00082 0.00760 0.00842 -0.94809 D58 2.19186 0.00000 0.00096 0.00754 0.00849 2.20036 D59 -3.13501 -0.00001 0.00014 -0.00025 -0.00010 -3.13512 D60 0.00864 0.00000 0.00014 -0.00004 0.00010 0.00874 D61 0.00014 0.00000 0.00001 -0.00019 -0.00018 -0.00004 D62 -3.13939 0.00000 0.00000 0.00002 0.00003 -3.13936 D63 3.13569 0.00001 -0.00015 0.00015 0.00000 3.13569 D64 -0.00795 0.00000 -0.00013 -0.00007 -0.00019 -0.00814 D65 0.00067 0.00000 -0.00002 0.00009 0.00007 0.00074 D66 3.14021 0.00000 0.00001 -0.00013 -0.00012 3.14009 D67 -0.00083 0.00001 -0.00001 0.00017 0.00016 -0.00067 D68 -3.14063 0.00000 0.00000 0.00015 0.00015 -3.14048 D69 3.13873 0.00000 0.00000 -0.00004 -0.00004 3.13869 D70 -0.00107 0.00000 0.00001 -0.00006 -0.00005 -0.00112 D71 0.00071 0.00000 0.00001 -0.00005 -0.00004 0.00067 D72 -3.14037 0.00000 0.00000 0.00002 0.00002 -3.14035 D73 3.14051 0.00000 0.00000 -0.00003 -0.00003 3.14048 D74 -0.00057 0.00000 -0.00001 0.00004 0.00003 -0.00054 D75 0.00008 0.00000 -0.00001 -0.00005 -0.00006 0.00002 D76 -3.14091 0.00000 -0.00002 0.00007 0.00005 -3.14086 D77 3.14116 0.00000 -0.00001 -0.00012 -0.00013 3.14104 D78 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D79 -0.00079 0.00000 0.00002 0.00003 0.00005 -0.00074 D80 -3.14036 0.00000 -0.00001 0.00025 0.00024 -3.14012 D81 3.14021 0.00000 0.00002 -0.00009 -0.00007 3.14014 D82 0.00064 0.00000 -0.00001 0.00013 0.00012 0.00076 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.032332 0.001800 NO RMS Displacement 0.007515 0.001200 NO Predicted change in Energy=-2.830269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631036 -0.133587 0.743464 2 6 0 0.645794 0.271557 0.760671 3 6 0 1.611123 0.183499 1.922933 4 1 0 2.610990 0.435486 1.539450 5 6 0 1.678229 -1.210418 2.578820 6 1 0 1.931169 -1.979981 1.839284 7 1 0 2.433985 -1.238500 3.371772 8 1 0 0.720042 -1.494737 3.028282 9 14 0 1.271060 1.582694 3.202583 10 6 0 -0.363729 1.296338 4.112620 11 1 0 -0.549980 2.092527 4.843213 12 1 0 -1.199774 1.296529 3.404639 13 1 0 -0.383570 0.340941 4.649499 14 6 0 1.212155 3.248470 2.302809 15 1 0 1.024222 4.066461 3.008141 16 1 0 2.155802 3.468154 1.789175 17 1 0 0.414073 3.259488 1.551834 18 6 0 2.701168 1.606537 4.449586 19 6 0 4.008256 1.924963 4.031695 20 6 0 5.079031 1.942393 4.925826 21 6 0 4.867891 1.639908 6.272752 22 6 0 3.583412 1.320940 6.714071 23 6 0 2.517535 1.305205 5.811421 24 1 0 1.525638 1.054838 6.180311 25 1 0 3.410220 1.084848 7.761247 26 1 0 5.699383 1.653515 6.972880 27 1 0 6.076693 2.193085 4.573547 28 1 0 4.199923 2.167384 2.987484 29 6 0 -1.558382 0.004695 -0.431369 30 1 0 -1.907451 -0.975062 -0.786192 31 1 0 -2.457729 0.578831 -0.168542 32 1 0 -1.068890 0.511209 -1.270666 33 1 0 -1.048555 -0.628753 1.621580 34 1 0 1.025181 0.771174 -0.133408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339677 0.000000 3 C 2.553227 1.513429 0.000000 4 H 3.386469 2.120227 1.100132 0.000000 5 C 3.140191 2.562779 1.541978 2.158549 0.000000 6 H 3.342886 2.808028 2.188624 2.527161 1.096868 7 H 4.186071 3.506529 2.190506 2.488165 1.095777 8 H 2.983041 2.875303 2.198249 3.085137 1.095891 9 Si 3.551177 2.841297 1.926367 2.424357 2.890734 10 C 3.669790 3.647585 3.151695 4.026316 3.578542 11 H 4.665843 4.627413 4.103996 4.863369 4.582776 12 H 3.074174 3.383379 3.366813 4.329232 3.905082 13 H 3.942528 4.023355 3.381974 4.318418 3.308390 14 C 4.155384 3.400141 3.114085 3.233006 4.491668 15 H 5.050648 4.426694 4.074251 4.225975 5.334557 16 H 4.672528 3.681871 3.332195 3.076790 4.768716 17 H 3.641246 3.099574 3.321498 3.577930 4.757399 18 C 5.278917 4.428863 3.097936 3.138214 3.532903 19 C 6.047572 4.973882 3.636732 3.222140 4.167792 20 C 7.376091 6.308232 4.912989 4.453037 5.197510 21 C 7.997281 7.076829 5.625707 5.380370 5.651852 22 C 7.451535 6.721143 5.304592 5.339133 5.209395 23 C 6.137411 5.484698 4.147306 4.360606 4.181209 24 H 5.968493 5.546183 4.346470 4.806161 4.257394 25 H 8.189360 7.570439 6.175361 6.306441 5.926684 26 H 9.059446 8.126506 6.661590 6.367412 6.609051 27 H 8.067005 6.908325 5.568259 4.930112 5.908405 28 H 5.802436 4.602682 3.430882 2.760613 4.235032 29 C 1.503105 2.520033 3.952274 4.631778 4.584036 30 H 2.162675 3.235105 4.589334 5.273951 4.922987 31 H 2.162430 3.254184 4.591962 5.350672 5.277837 32 H 2.159675 2.669065 4.181978 4.630767 5.032813 33 H 1.091145 2.102984 2.797223 3.812036 2.947880 34 H 2.080998 1.092213 2.217482 2.329362 3.421894 6 7 8 9 10 6 H 0.000000 7 H 1.775144 0.000000 8 H 1.765222 1.766704 0.000000 9 Si 3.871302 3.056166 3.131227 0.000000 10 C 4.600966 3.847267 3.184407 1.892803 0.000000 11 H 5.636045 4.707964 4.216086 2.503554 1.096527 12 H 4.794649 4.430763 3.408592 2.495544 1.095541 13 H 4.317639 3.473591 2.686264 2.524543 1.096091 14 C 5.297975 4.771629 4.823536 1.894168 3.093484 15 H 6.224809 5.501115 5.569547 2.503565 3.289356 16 H 5.452995 4.973388 5.312917 2.517032 4.057489 17 H 5.462256 5.255864 4.987601 2.504204 3.319120 18 C 4.502187 3.054064 3.944980 1.897576 3.098929 19 C 4.936553 3.594625 4.849076 2.880419 4.417688 20 C 5.900915 4.419212 5.866457 4.195186 5.540968 21 C 6.433006 4.756555 6.128395 4.729313 5.670454 22 C 6.114699 4.363815 5.450868 4.212604 4.727374 23 C 5.187885 3.525522 4.337801 2.904605 3.344799 24 H 5.312165 3.737966 4.133352 3.034848 2.811294 25 H 6.830111 5.061469 6.024306 5.060165 5.253560 26 H 7.331817 5.656373 7.089794 5.816373 6.713418 27 H 6.486605 5.146782 6.684429 5.034503 6.518868 28 H 4.864797 3.855679 5.051967 2.994389 4.780332 29 C 4.612132 5.652292 4.405530 4.868412 4.872718 30 H 4.757939 6.017153 4.660901 5.705732 5.616111 31 H 5.462720 6.305979 4.961612 5.126022 4.819544 32 H 4.987802 6.073207 5.070015 5.160756 5.485750 33 H 3.279019 3.945003 2.420057 3.573610 3.221839 34 H 3.504452 4.278995 3.901762 3.442072 4.498180 11 12 13 14 15 11 H 0.000000 12 H 1.767863 0.000000 13 H 1.770105 1.768902 0.000000 14 C 3.300754 3.292644 4.062883 0.000000 15 H 3.121220 3.574338 4.307602 1.096322 0.000000 16 H 4.305897 4.311098 4.940579 1.096608 1.767575 17 H 3.622757 3.144931 4.330090 1.095910 1.773222 18 C 3.310754 4.050355 3.340255 3.085735 3.307740 19 C 4.632942 5.283153 4.709453 3.543854 3.812891 20 C 5.631618 6.492653 5.699212 4.851678 4.962928 21 C 5.621545 6.720159 5.648018 5.631370 5.596395 22 C 4.602215 5.816512 4.578187 5.366327 5.274586 23 C 3.311638 4.428438 3.270516 4.217897 4.208669 24 H 2.678212 3.897518 2.549139 4.466018 4.402721 25 H 5.021307 6.346408 4.962783 6.269553 6.097132 26 H 6.616853 7.775484 6.642534 6.669982 6.587761 27 H 6.632920 7.424091 6.720952 5.471181 5.611372 28 H 5.100089 5.485357 5.206400 3.250274 3.700270 29 C 5.761695 4.063544 5.225750 5.066920 5.915912 30 H 6.553093 4.819128 5.796621 6.091969 6.957631 31 H 5.572115 3.855536 5.250928 5.167456 5.863349 32 H 6.336351 4.742608 5.962131 5.046334 5.943831 33 H 4.246512 2.628475 3.248200 4.539575 5.316389 34 H 5.384594 4.212386 5.004585 3.479526 4.552828 16 17 18 19 20 16 H 0.000000 17 H 1.770167 0.000000 18 C 3.292542 4.044752 0.000000 19 C 3.292707 4.566051 1.408725 0.000000 20 C 4.551021 5.905962 2.448231 1.395110 0.000000 21 C 5.549808 6.689290 2.831913 2.417139 1.396527 22 C 5.559064 6.360138 2.447000 2.782171 2.412654 23 C 4.581229 5.136911 1.406810 2.402868 2.784160 24 H 5.050077 5.245842 2.163713 3.396625 3.871445 25 H 6.551286 7.229299 3.426661 3.869495 3.399989 26 H 6.536106 7.739599 3.918994 3.403552 2.158407 27 H 4.975130 6.506399 3.428348 2.154976 1.087325 28 H 2.703031 4.193619 2.167616 1.088982 2.140239 29 C 5.542701 4.291544 6.673334 7.388764 8.746969 30 H 6.548642 5.365375 7.437566 8.161971 9.484177 31 H 5.784939 4.288690 6.999822 7.827071 9.198622 32 H 5.338988 4.209361 6.937894 7.476038 8.845436 33 H 5.203907 4.154824 5.201400 6.156416 7.421330 34 H 3.499762 3.066789 4.950818 5.251481 6.587966 21 22 23 24 25 21 C 0.000000 22 C 1.395130 0.000000 23 C 2.418476 1.396824 0.000000 24 H 3.394335 2.142462 1.087485 0.000000 25 H 2.156041 1.087342 2.155752 2.460063 0.000000 26 H 1.087080 2.157527 3.405064 4.290306 2.487000 27 H 2.157430 3.399842 3.871468 4.958770 4.301127 28 H 3.393729 3.870918 3.398294 4.310883 4.958259 29 C 9.429535 8.901003 7.568147 7.370773 9.642235 30 H 10.127784 9.574714 8.264903 8.027375 10.275191 31 H 9.812281 9.187844 7.812863 7.510109 9.877775 32 H 9.665531 9.276616 7.978022 7.908487 10.097868 33 H 7.860315 7.154711 5.831978 5.499362 7.778986 34 H 7.520638 7.330399 6.152503 6.339871 8.253022 26 27 28 29 30 26 H 0.000000 27 H 2.488031 0.000000 28 H 4.289036 2.457341 0.000000 29 C 10.498412 9.387897 7.037319 0.000000 30 H 11.179291 10.124748 7.836812 1.098941 0.000000 31 H 10.894647 9.895938 7.537131 1.098880 1.760364 32 H 10.727089 9.383117 6.973890 1.095709 1.773951 33 H 8.909536 8.212554 6.101688 2.208117 2.579728 34 H 8.551375 7.049470 4.665657 2.711285 3.475025 31 32 33 34 31 H 0.000000 32 H 1.774295 0.000000 33 H 2.578481 3.108860 0.000000 34 H 3.488394 2.397097 3.056167 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3022306 0.2997893 0.2968765 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3433776569 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000522 0.001440 0.000402 Rot= 1.000000 -0.000138 -0.000111 -0.000132 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941048984 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840450 -0.002656601 -0.000913010 2 6 -0.001200437 0.003431354 0.001285325 3 6 -0.000158586 0.002121932 0.000222793 4 1 0.000495332 -0.002883489 -0.000609652 5 6 -0.000002636 -0.000028905 0.000029994 6 1 -0.000003594 -0.000001158 0.000001429 7 1 0.000000493 0.000010563 -0.000004114 8 1 0.000001847 0.000009395 -0.000013367 9 14 0.000036360 0.000005167 -0.000001473 10 6 -0.000002689 0.000006125 0.000011789 11 1 -0.000002668 -0.000002448 -0.000001892 12 1 0.000004475 -0.000002518 -0.000016440 13 1 -0.000008406 0.000000676 0.000002555 14 6 -0.000012087 -0.000028316 0.000013672 15 1 0.000006211 0.000007691 -0.000005389 16 1 0.000006355 0.000007974 -0.000005618 17 1 0.000008423 0.000008266 -0.000005997 18 6 -0.000021812 -0.000016266 0.000020986 19 6 0.000056763 0.000000443 0.000017469 20 6 -0.000023782 -0.000002944 -0.000040624 21 6 -0.000037787 -0.000010413 0.000047858 22 6 0.000065222 0.000005131 0.000016786 23 6 -0.000034944 0.000012938 -0.000069246 24 1 -0.000006215 0.000001763 0.000006462 25 1 -0.000011678 0.000000568 -0.000001115 26 1 0.000003987 0.000000269 -0.000001587 27 1 0.000001753 -0.000003496 0.000011935 28 1 -0.000015154 0.000003772 0.000004773 29 6 0.000026304 -0.000012798 0.000011201 30 1 -0.000004831 0.000005784 -0.000006613 31 1 -0.000005914 0.000005866 -0.000008692 32 1 0.000004015 0.000004743 -0.000006531 33 1 -0.000013906 0.000002368 0.000004708 34 1 0.000009133 -0.000003435 0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003431354 RMS 0.000602309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322499 RMS 0.000279798 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 35 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.10D-06 DEPred=-2.83D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.1467D+00 9.9300D-02 Trust test= 1.09D+00 RLast= 3.31D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00085 0.00116 0.00166 0.00252 0.00257 Eigenvalues --- 0.00299 0.00992 0.01220 0.01966 0.02012 Eigenvalues --- 0.02088 0.02135 0.02144 0.02397 0.02487 Eigenvalues --- 0.02643 0.02698 0.02734 0.02834 0.03021 Eigenvalues --- 0.03259 0.03432 0.03600 0.04108 0.04240 Eigenvalues --- 0.05080 0.05224 0.05359 0.05398 0.05444 Eigenvalues --- 0.07106 0.07138 0.08389 0.08926 0.11677 Eigenvalues --- 0.11950 0.12458 0.12674 0.13051 0.13492 Eigenvalues --- 0.14096 0.14130 0.14401 0.14456 0.14793 Eigenvalues --- 0.15393 0.15887 0.15955 0.15969 0.16019 Eigenvalues --- 0.16058 0.16109 0.16272 0.16604 0.16943 Eigenvalues --- 0.17158 0.18320 0.18837 0.19052 0.19567 Eigenvalues --- 0.19845 0.20004 0.21906 0.22026 0.23430 Eigenvalues --- 0.28388 0.32058 0.32340 0.33574 0.33693 Eigenvalues --- 0.33823 0.33922 0.33927 0.33984 0.33998 Eigenvalues --- 0.34064 0.34100 0.34198 0.34424 0.34598 Eigenvalues --- 0.34626 0.34934 0.35120 0.35125 0.35133 Eigenvalues --- 0.35162 0.35210 0.36110 0.38659 0.41390 Eigenvalues --- 0.41713 0.45524 0.45641 0.46434 0.59568 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.74597117D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08591 -0.08591 Iteration 1 RMS(Cart)= 0.00185383 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53162 0.00002 0.00000 0.00003 0.00003 2.53165 R2 2.84046 -0.00001 0.00000 0.00000 0.00000 2.84046 R3 2.06197 0.00001 0.00001 0.00002 0.00003 2.06199 R4 2.85997 -0.00002 0.00000 -0.00007 -0.00008 2.85989 R5 2.06398 0.00000 0.00000 0.00001 0.00001 2.06399 R6 2.07895 0.00000 0.00001 0.00000 0.00001 2.07896 R7 2.91392 0.00001 0.00003 0.00005 0.00008 2.91400 R8 3.64031 -0.00001 -0.00003 0.00001 -0.00002 3.64028 R9 2.07278 0.00000 0.00000 0.00000 0.00000 2.07278 R10 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R11 2.07093 -0.00001 0.00000 -0.00003 -0.00003 2.07090 R12 3.57688 0.00001 -0.00001 0.00008 0.00007 3.57695 R13 3.57946 0.00000 -0.00002 -0.00002 -0.00004 3.57942 R14 3.58590 -0.00001 -0.00001 -0.00006 -0.00006 3.58584 R15 2.07213 0.00000 -0.00001 -0.00001 -0.00002 2.07211 R16 2.07027 0.00001 0.00000 0.00001 0.00001 2.07028 R17 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 R18 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R19 2.07229 0.00001 0.00000 0.00002 0.00002 2.07231 R20 2.07097 0.00000 0.00000 0.00001 0.00001 2.07098 R21 2.66211 0.00002 0.00001 0.00004 0.00005 2.66216 R22 2.65849 -0.00004 -0.00001 -0.00008 -0.00009 2.65840 R23 2.63638 -0.00002 -0.00002 -0.00005 -0.00007 2.63631 R24 2.05788 0.00000 0.00000 -0.00002 -0.00002 2.05786 R25 2.63905 0.00002 0.00001 0.00006 0.00008 2.63913 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63641 -0.00003 -0.00001 -0.00009 -0.00010 2.63632 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.63962 0.00004 0.00001 0.00010 0.00011 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05505 0.00001 0.00000 0.00001 0.00001 2.05506 R32 2.07670 0.00000 0.00000 0.00000 0.00000 2.07669 R33 2.07658 0.00001 0.00000 0.00002 0.00002 2.07660 R34 2.07059 0.00001 0.00000 0.00001 0.00001 2.07060 A1 2.17758 -0.00003 -0.00003 -0.00015 -0.00017 2.17741 A2 2.08472 0.00002 0.00002 0.00011 0.00014 2.08485 A3 2.02048 0.00000 0.00001 0.00003 0.00004 2.02052 A4 2.21453 0.00005 0.00002 0.00016 0.00018 2.21471 A5 2.04754 0.00005 0.00003 -0.00010 -0.00006 2.04747 A6 2.01940 -0.00004 -0.00002 -0.00007 -0.00009 2.01931 A7 1.87411 0.00003 -0.00005 0.00021 0.00016 1.87428 A8 1.98998 -0.00024 -0.00010 0.00003 -0.00008 1.98990 A9 1.93402 0.00029 0.00017 -0.00007 0.00010 1.93411 A10 1.89207 -0.00079 -0.00018 0.00005 -0.00013 1.89193 A11 1.79838 0.00083 0.00021 -0.00010 0.00011 1.79849 A12 1.96246 -0.00005 -0.00002 -0.00011 -0.00013 1.96232 A13 1.93637 0.00000 -0.00001 0.00001 0.00001 1.93638 A14 1.94012 -0.00001 0.00000 -0.00006 -0.00007 1.94006 A15 1.95081 -0.00001 0.00000 -0.00007 -0.00007 1.95074 A16 1.88691 0.00001 -0.00001 0.00004 0.00003 1.88693 A17 1.87143 0.00000 0.00000 -0.00001 -0.00001 1.87142 A18 1.87506 0.00001 0.00002 0.00010 0.00012 1.87518 A19 1.94117 -0.00002 -0.00010 -0.00022 -0.00032 1.94085 A20 1.90572 0.00001 0.00005 0.00005 0.00010 1.90583 A21 1.88875 0.00001 0.00004 0.00020 0.00025 1.88899 A22 1.91195 0.00000 -0.00001 -0.00007 -0.00007 1.91187 A23 1.91438 0.00000 0.00003 0.00000 0.00003 1.91441 A24 1.90133 0.00000 0.00000 0.00003 0.00003 1.90136 A25 1.93606 0.00001 0.00007 0.00007 0.00014 1.93620 A26 1.92664 -0.00002 -0.00009 -0.00022 -0.00032 1.92632 A27 1.96384 0.00001 0.00000 0.00009 0.00010 1.96393 A28 1.87636 0.00001 0.00004 0.00007 0.00011 1.87646 A29 1.87913 -0.00001 0.00001 0.00001 0.00002 1.87915 A30 1.87850 0.00000 -0.00002 -0.00002 -0.00004 1.87846 A31 1.93465 0.00001 0.00001 0.00003 0.00004 1.93469 A32 1.95186 0.00001 0.00004 0.00012 0.00016 1.95202 A33 1.93585 0.00001 0.00000 0.00007 0.00006 1.93591 A34 1.87484 -0.00001 -0.00001 -0.00006 -0.00007 1.87477 A35 1.88444 -0.00001 -0.00001 -0.00006 -0.00008 1.88436 A36 1.87935 -0.00001 -0.00002 -0.00010 -0.00012 1.87923 A37 2.10270 0.00002 0.00003 0.00018 0.00021 2.10291 A38 2.13540 -0.00002 -0.00003 -0.00017 -0.00021 2.13519 A39 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A40 2.12333 0.00000 0.00000 -0.00001 -0.00002 2.12331 A41 2.09217 -0.00001 0.00000 -0.00010 -0.00010 2.09207 A42 2.06768 0.00002 0.00001 0.00011 0.00012 2.06779 A43 2.09369 0.00000 0.00000 0.00003 0.00003 2.09373 A44 2.09378 0.00001 0.00001 0.00005 0.00006 2.09384 A45 2.09571 -0.00001 -0.00001 -0.00008 -0.00009 2.09562 A46 2.08726 -0.00001 0.00000 -0.00002 -0.00002 2.08724 A47 2.09765 -0.00001 -0.00002 -0.00006 -0.00008 2.09757 A48 2.09827 0.00001 0.00002 0.00008 0.00010 2.09837 A49 2.09522 0.00000 0.00000 -0.00001 -0.00001 2.09521 A50 2.09547 0.00001 0.00002 0.00006 0.00008 2.09555 A51 2.09250 -0.00001 -0.00001 -0.00005 -0.00007 2.09243 A52 2.12179 0.00000 0.00000 0.00002 0.00002 2.12181 A53 2.09064 0.00000 0.00001 0.00004 0.00004 2.09068 A54 2.07075 -0.00001 -0.00001 -0.00005 -0.00006 2.07069 A55 1.94584 0.00001 0.00000 0.00007 0.00006 1.94590 A56 1.94556 0.00001 0.00002 0.00004 0.00006 1.94562 A57 1.94509 0.00000 -0.00002 -0.00002 -0.00004 1.94504 A58 1.85779 -0.00001 -0.00001 -0.00004 -0.00005 1.85774 A59 1.88254 0.00000 0.00001 -0.00001 0.00000 1.88254 A60 1.88315 -0.00001 0.00000 -0.00004 -0.00004 1.88311 D1 3.11691 0.00060 0.00037 -0.00009 0.00028 3.11719 D2 0.04127 -0.00059 -0.00022 0.00001 -0.00022 0.04105 D3 -0.05663 0.00060 0.00054 -0.00005 0.00049 -0.05614 D4 -3.13227 -0.00059 -0.00005 0.00004 -0.00001 -3.13228 D5 2.07253 0.00000 -0.00002 0.00004 0.00002 2.07255 D6 -2.13720 0.00000 -0.00002 0.00006 0.00005 -2.13716 D7 -0.03204 0.00000 -0.00001 0.00002 0.00001 -0.03204 D8 -1.03818 0.00000 -0.00018 0.00001 -0.00018 -1.03836 D9 1.03528 0.00000 -0.00018 0.00002 -0.00016 1.03512 D10 3.14043 0.00000 -0.00018 -0.00002 -0.00020 3.14024 D11 2.96706 -0.00232 0.00000 0.00000 0.00000 2.96706 D12 0.87070 -0.00121 0.00033 -0.00023 0.00010 0.87080 D13 -1.36430 -0.00119 0.00030 -0.00004 0.00026 -1.36404 D14 -0.23957 -0.00115 0.00059 -0.00010 0.00049 -0.23907 D15 -2.33592 -0.00003 0.00092 -0.00032 0.00060 -2.33533 D16 1.71226 -0.00001 0.00089 -0.00013 0.00076 1.71302 D17 0.97972 -0.00027 -0.00011 0.00036 0.00025 0.97997 D18 3.08002 -0.00027 -0.00013 0.00038 0.00024 3.08027 D19 -1.10814 -0.00027 -0.00011 0.00041 0.00030 -1.10783 D20 -1.10652 0.00039 0.00015 0.00004 0.00019 -1.10634 D21 0.99378 0.00039 0.00012 0.00006 0.00018 0.99396 D22 3.08881 0.00039 0.00015 0.00009 0.00024 3.08904 D23 -3.08309 -0.00012 0.00002 0.00019 0.00020 -3.08288 D24 -0.98278 -0.00012 -0.00001 0.00021 0.00020 -0.98259 D25 1.11224 -0.00012 0.00002 0.00024 0.00025 1.11250 D26 1.21753 -0.00024 0.00013 -0.00101 -0.00088 1.21665 D27 -0.89446 -0.00024 0.00017 -0.00083 -0.00066 -0.89512 D28 -2.96173 -0.00024 0.00012 -0.00101 -0.00089 -2.96262 D29 -3.06580 0.00035 0.00025 -0.00084 -0.00060 -3.06639 D30 1.10539 0.00036 0.00029 -0.00066 -0.00037 1.10503 D31 -0.96187 0.00035 0.00024 -0.00084 -0.00060 -0.96247 D32 -1.03233 -0.00012 0.00014 -0.00090 -0.00075 -1.03308 D33 3.13886 -0.00011 0.00019 -0.00071 -0.00052 3.13834 D34 1.07159 -0.00012 0.00014 -0.00089 -0.00075 1.07084 D35 3.13651 0.00000 -0.00035 0.00042 0.00007 3.13658 D36 -1.06868 0.00000 -0.00032 0.00041 0.00009 -1.06860 D37 1.03020 0.00000 -0.00041 0.00029 -0.00012 1.03008 D38 -1.03834 0.00000 -0.00036 0.00030 -0.00006 -1.03840 D39 1.03966 0.00000 -0.00033 0.00029 -0.00004 1.03962 D40 3.13854 0.00000 -0.00042 0.00017 -0.00025 3.13830 D41 1.04777 0.00000 -0.00036 0.00030 -0.00006 1.04771 D42 3.12576 0.00000 -0.00033 0.00029 -0.00004 3.12572 D43 -1.05854 0.00000 -0.00042 0.00017 -0.00024 -1.05878 D44 -3.13702 -0.00001 -0.00015 -0.00017 -0.00032 -3.13733 D45 -1.04530 -0.00001 -0.00013 -0.00015 -0.00028 -1.04558 D46 1.05296 -0.00001 -0.00013 -0.00015 -0.00028 1.05268 D47 1.01647 0.00001 -0.00004 0.00010 0.00006 1.01653 D48 3.10818 0.00000 -0.00002 0.00013 0.00010 3.10828 D49 -1.07674 0.00000 -0.00003 0.00012 0.00009 -1.07664 D50 -1.07763 0.00001 -0.00007 0.00012 0.00005 -1.07758 D51 1.01408 0.00000 -0.00005 0.00014 0.00010 1.01418 D52 3.11235 0.00000 -0.00005 0.00014 0.00009 3.11243 D53 1.12196 0.00001 0.00081 0.00191 0.00271 1.12468 D54 -2.01277 0.00001 0.00081 0.00185 0.00266 -2.01011 D55 -3.04069 0.00000 0.00072 0.00177 0.00249 -3.03819 D56 0.10776 -0.00001 0.00073 0.00171 0.00244 0.11020 D57 -0.94809 0.00000 0.00072 0.00171 0.00243 -0.94566 D58 2.20036 0.00000 0.00073 0.00165 0.00238 2.20274 D59 -3.13512 0.00000 -0.00001 0.00003 0.00003 -3.13509 D60 0.00874 0.00000 0.00001 0.00022 0.00023 0.00897 D61 -0.00004 0.00000 -0.00002 0.00009 0.00008 0.00004 D62 -3.13936 0.00001 0.00000 0.00028 0.00028 -3.13908 D63 3.13569 0.00000 0.00000 -0.00003 -0.00003 3.13566 D64 -0.00814 0.00000 -0.00002 -0.00009 -0.00010 -0.00825 D65 0.00074 0.00000 0.00001 -0.00008 -0.00008 0.00066 D66 3.14009 0.00000 -0.00001 -0.00015 -0.00016 3.13993 D67 -0.00067 0.00000 0.00001 -0.00006 -0.00004 -0.00071 D68 -3.14048 0.00000 0.00001 0.00006 0.00008 -3.14040 D69 3.13869 -0.00001 0.00000 -0.00024 -0.00024 3.13845 D70 -0.00112 0.00000 0.00000 -0.00012 -0.00012 -0.00124 D71 0.00067 0.00000 0.00000 0.00001 0.00001 0.00068 D72 -3.14035 0.00000 0.00000 0.00005 0.00005 -3.14030 D73 3.14048 0.00000 0.00000 -0.00011 -0.00011 3.14037 D74 -0.00054 0.00000 0.00000 -0.00008 -0.00007 -0.00061 D75 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D76 -3.14086 0.00000 0.00000 0.00006 0.00006 -3.14080 D77 3.14104 0.00000 -0.00001 -0.00004 -0.00005 3.14098 D78 0.00016 0.00000 0.00000 0.00002 0.00002 0.00018 D79 -0.00074 0.00000 0.00000 0.00005 0.00005 -0.00069 D80 -3.14012 0.00000 0.00002 0.00011 0.00013 -3.13999 D81 3.14014 0.00000 -0.00001 -0.00002 -0.00002 3.14012 D82 0.00076 0.00000 0.00001 0.00004 0.00005 0.00082 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008942 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-8.891231D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631843 -0.133831 0.744352 2 6 0 0.645114 0.270986 0.760868 3 6 0 1.611017 0.183420 1.922637 4 1 0 2.610807 0.434944 1.538635 5 6 0 1.678205 -1.210238 2.579170 6 1 0 1.930880 -1.980167 1.839927 7 1 0 2.434201 -1.237941 3.371907 8 1 0 0.720093 -1.494229 3.028959 9 14 0 1.271769 1.583091 3.201963 10 6 0 -0.363385 1.297462 4.111647 11 1 0 -0.549639 2.093729 4.842137 12 1 0 -1.199035 1.297933 3.403192 13 1 0 -0.383895 0.342068 4.648508 14 6 0 1.213557 3.248741 2.301960 15 1 0 1.025772 4.066926 3.007118 16 1 0 2.157291 3.468179 1.788361 17 1 0 0.415597 3.259991 1.550853 18 6 0 2.701579 1.606629 4.449263 19 6 0 4.008460 1.927417 4.032442 20 6 0 5.078820 1.944575 4.927018 21 6 0 4.867534 1.639484 6.273375 22 6 0 3.583315 1.318198 6.713608 23 6 0 2.517778 1.302757 5.810462 24 1 0 1.526035 1.050649 6.178595 25 1 0 3.409904 1.080116 7.760295 26 1 0 5.698792 1.652946 6.973789 27 1 0 6.076326 2.197184 4.575669 28 1 0 4.200094 2.172095 2.988760 29 6 0 -1.559294 0.003860 -0.430467 30 1 0 -1.908788 -0.976017 -0.784532 31 1 0 -2.458430 0.578530 -0.168032 32 1 0 -1.069701 0.509576 -1.270192 33 1 0 -1.049439 -0.628016 1.623001 34 1 0 1.024382 0.769582 -0.133838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339690 0.000000 3 C 2.553316 1.513388 0.000000 4 H 3.386616 2.120319 1.100137 0.000000 5 C 3.140308 2.562718 1.542022 2.158491 0.000000 6 H 3.343171 2.808069 2.188666 2.527021 1.096867 7 H 4.186135 3.506453 2.190497 2.488095 1.095777 8 H 2.982925 2.875038 2.198226 3.085056 1.095874 9 Si 3.551255 2.841348 1.926355 2.424443 2.890631 10 C 3.668697 3.646702 3.151367 4.026182 3.578426 11 H 4.664828 4.626724 4.103802 4.863446 4.582630 12 H 3.072635 3.381920 3.366092 4.328536 3.904926 13 H 3.940861 4.022145 3.381599 4.318353 3.308182 14 C 4.156133 3.400753 3.114171 3.233022 4.491686 15 H 5.051154 4.427155 4.074338 4.226118 5.334535 16 H 4.673725 3.682997 3.332580 3.077102 4.768909 17 H 3.642197 3.100145 3.321527 3.577707 4.757579 18 C 5.278945 4.429136 3.098175 3.138923 3.532602 19 C 6.049189 4.975847 3.638754 3.224900 4.169768 20 C 7.377407 6.309949 4.914634 4.455470 5.198982 21 C 7.997367 7.077383 5.626184 5.381589 5.651538 22 C 7.450367 6.720476 5.303875 5.339125 5.207303 23 C 6.135908 5.483595 4.146120 4.360075 4.178668 24 H 5.965771 5.543975 4.344247 4.804690 4.253308 25 H 8.187358 7.569064 6.174002 6.305858 5.923559 26 H 9.059547 8.127106 6.662098 6.368679 6.608753 27 H 8.069210 6.910934 5.570710 4.933446 5.911006 28 H 5.805366 4.606039 3.434351 2.765210 4.238851 29 C 1.503105 2.519931 3.952242 4.631732 4.584032 30 H 2.162719 3.235073 4.589345 5.273960 4.922994 31 H 2.162481 3.254140 4.592103 5.350747 5.278121 32 H 2.159648 2.668843 4.181720 4.630466 5.032528 33 H 1.091160 2.103091 2.797541 3.812401 2.948438 34 H 2.080975 1.092219 2.217390 2.329355 3.421635 6 7 8 9 10 6 H 0.000000 7 H 1.775161 0.000000 8 H 1.765203 1.766766 0.000000 9 Si 3.871224 3.055871 3.131161 0.000000 10 C 4.600784 3.847332 3.184286 1.892838 0.000000 11 H 5.635855 4.707961 4.215836 2.503686 1.096516 12 H 4.794383 4.430806 3.408705 2.495332 1.095545 13 H 4.317301 3.473874 2.685836 2.524649 1.096093 14 C 5.298067 4.771276 4.823671 1.894145 3.093412 15 H 6.224861 5.500759 5.569593 2.503581 3.289327 16 H 5.453292 4.973114 5.313202 2.517137 4.057521 17 H 5.462499 5.255700 4.987997 2.504234 3.319035 18 C 4.501968 3.053484 3.944473 1.897542 3.098963 19 C 4.938894 3.596399 4.850567 2.880579 4.417708 20 C 5.902818 4.420497 5.867411 4.195250 5.540865 21 C 6.432828 4.755965 6.127615 4.729300 5.670323 22 C 6.112489 4.361339 5.448342 4.212490 4.727270 23 C 5.185286 3.522595 4.334923 2.904375 3.344713 24 H 5.307899 3.733619 4.128699 3.034548 2.811246 25 H 6.826683 5.057997 6.020621 5.059940 5.253340 26 H 7.331658 5.655823 7.088994 5.816364 6.713287 27 H 6.489936 5.149194 6.686410 5.034674 6.518795 28 H 4.869336 3.859213 5.055092 2.994573 4.780292 29 C 4.612198 5.652267 4.405395 4.868617 4.871796 30 H 4.758062 6.017154 4.660715 5.705884 5.615117 31 H 5.463046 6.306233 4.961863 5.126441 4.818893 32 H 4.987499 6.072909 5.069644 5.160919 5.484873 33 H 3.279889 3.945431 2.420390 3.573531 3.220480 34 H 3.504084 4.278783 3.901374 3.442465 4.497632 11 12 13 14 15 11 H 0.000000 12 H 1.767928 0.000000 13 H 1.770107 1.768882 0.000000 14 C 3.300819 3.292258 4.062867 0.000000 15 H 3.121333 3.574069 4.307655 1.096329 0.000000 16 H 4.306057 4.310751 4.940712 1.096618 1.767541 17 H 3.622761 3.144498 4.330003 1.095914 1.773180 18 C 3.310896 4.050228 3.340503 3.085717 3.307744 19 C 4.632443 5.283012 4.710165 3.542873 3.811196 20 C 5.631075 6.492431 5.699724 4.850983 4.961611 21 C 5.621435 6.719960 5.648096 5.631464 5.596431 22 C 4.602734 5.816369 4.577797 5.367065 5.275851 23 C 3.312452 4.428281 3.269980 4.218700 4.210160 24 H 2.680029 3.897438 2.547762 4.467387 4.405276 25 H 5.022055 6.346189 4.961940 6.270589 6.099000 26 H 6.616730 7.775295 6.642621 6.670074 6.587784 27 H 6.632127 7.423896 6.721697 5.470105 5.609312 28 H 5.099128 5.485117 5.207371 3.248117 3.696896 29 C 5.760842 4.062186 5.224168 5.067950 5.916761 30 H 6.552101 4.817845 5.794874 6.092951 6.958415 31 H 5.571455 3.854512 5.249635 5.168596 5.864312 32 H 6.335659 4.741177 5.960654 5.047432 5.944841 33 H 4.245059 2.626926 3.246183 4.539976 5.316462 34 H 5.384351 4.211095 5.003683 3.480680 4.553909 16 17 18 19 20 16 H 0.000000 17 H 1.770099 0.000000 18 C 3.292722 4.044761 0.000000 19 C 3.291910 4.565381 1.408753 0.000000 20 C 4.550590 5.905460 2.448211 1.395074 0.000000 21 C 5.550215 6.689394 2.831930 2.417167 1.396568 22 C 5.560038 6.360742 2.447021 2.782185 2.412631 23 C 4.582172 5.137528 1.406763 2.402850 2.784123 24 H 5.051445 5.246929 2.163702 3.396635 3.871412 25 H 6.552547 7.230138 3.426642 3.869506 3.400004 26 H 6.536510 7.739701 3.919013 3.403540 2.158399 27 H 4.974269 6.505607 3.428360 2.154980 1.087324 28 H 2.700710 4.192077 2.167572 1.088973 2.140273 29 C 5.544160 4.292809 6.673505 7.390366 8.748347 30 H 6.550089 5.366615 7.437617 8.163761 9.485691 31 H 5.786401 4.290085 7.000150 7.828419 9.199770 32 H 5.340558 4.210604 6.938172 7.477694 8.846974 33 H 5.204736 4.155494 5.201109 6.157758 7.422285 34 H 3.501536 3.067725 4.951611 5.253873 6.590246 21 22 23 24 25 21 C 0.000000 22 C 1.395079 0.000000 23 C 2.418476 1.396883 0.000000 24 H 3.394307 2.142481 1.087490 0.000000 25 H 2.156039 1.087339 2.155761 2.460001 0.000000 26 H 1.087084 2.157543 3.405115 4.290337 2.487113 27 H 2.157409 3.399779 3.871430 4.958735 4.301103 28 H 3.393795 3.870924 3.398225 4.310833 4.958262 29 C 9.429787 8.900097 7.566957 7.368495 9.640531 30 H 10.127854 9.573334 8.263246 8.024371 10.272791 31 H 9.812599 9.187316 7.812141 7.508565 9.876604 32 H 9.666067 9.276071 7.977142 7.906645 10.096636 33 H 7.859905 7.152933 5.829902 5.495855 7.776235 34 H 7.521896 7.330528 6.152171 6.338570 8.252544 26 27 28 29 30 26 H 0.000000 27 H 2.487912 0.000000 28 H 4.289064 2.457470 0.000000 29 C 10.498681 9.390142 7.040093 0.000000 30 H 11.179368 10.127339 7.840075 1.098939 0.000000 31 H 10.894965 9.897717 7.539279 1.098891 1.760339 32 H 10.727675 9.385511 6.976631 1.095714 1.773956 33 H 8.909116 8.214410 6.104385 2.208155 2.579883 34 H 8.552707 7.052633 4.669347 2.711034 3.474768 31 32 33 34 31 H 0.000000 32 H 1.774283 0.000000 33 H 2.578528 3.108873 0.000000 34 H 3.488216 2.396683 3.056223 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3023324 0.2997522 0.2968905 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3424909646 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000034 0.000083 -0.000038 Rot= 1.000000 -0.000007 -0.000006 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941049089 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845726 -0.002635823 -0.000904453 2 6 -0.001185232 0.003414772 0.001248605 3 6 -0.000142589 0.002092667 0.000257642 4 1 0.000481131 -0.002872169 -0.000618507 5 6 0.000001376 -0.000010135 0.000019726 6 1 -0.000002488 0.000000322 0.000000123 7 1 -0.000005256 0.000002026 -0.000001260 8 1 -0.000000855 0.000002803 -0.000002514 9 14 0.000008599 0.000000891 0.000001800 10 6 0.000005339 0.000006376 -0.000000456 11 1 -0.000002184 0.000001692 -0.000001844 12 1 -0.000001280 0.000001318 -0.000004602 13 1 -0.000005298 0.000001790 0.000000964 14 6 -0.000005561 -0.000004122 -0.000002735 15 1 0.000005486 0.000001155 -0.000001689 16 1 0.000006027 0.000000209 -0.000000928 17 1 0.000005817 0.000000019 -0.000002583 18 6 -0.000009313 -0.000004504 0.000008386 19 6 0.000021077 0.000001874 0.000005910 20 6 -0.000007499 -0.000001741 -0.000010804 21 6 -0.000011081 -0.000001989 0.000013107 22 6 0.000010487 -0.000000341 0.000004910 23 6 -0.000010076 0.000004406 -0.000012595 24 1 -0.000003800 0.000000308 0.000002134 25 1 -0.000006656 0.000000602 0.000001478 26 1 -0.000002627 -0.000002132 0.000002109 27 1 0.000000572 -0.000004306 0.000004314 28 1 -0.000001867 -0.000001803 0.000002527 29 6 0.000011015 -0.000003729 0.000007237 30 1 -0.000000479 0.000001778 -0.000004717 31 1 0.000000677 0.000003569 -0.000004923 32 1 0.000002385 0.000000541 -0.000005422 33 1 -0.000002912 0.000001924 -0.000004563 34 1 0.000001335 0.000001751 0.000003622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414772 RMS 0.000597688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312550 RMS 0.000278441 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 35 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-07 DEPred=-8.89D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.80D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00075 0.00116 0.00155 0.00253 0.00257 Eigenvalues --- 0.00304 0.01055 0.01217 0.01963 0.02010 Eigenvalues --- 0.02084 0.02136 0.02144 0.02402 0.02492 Eigenvalues --- 0.02642 0.02700 0.02736 0.02796 0.03025 Eigenvalues --- 0.03242 0.03424 0.03595 0.04120 0.04297 Eigenvalues --- 0.05050 0.05142 0.05360 0.05385 0.05439 Eigenvalues --- 0.07100 0.07138 0.08382 0.08994 0.11534 Eigenvalues --- 0.11930 0.12420 0.12701 0.13035 0.13476 Eigenvalues --- 0.14065 0.14126 0.14440 0.14476 0.14808 Eigenvalues --- 0.15410 0.15592 0.15952 0.15963 0.16019 Eigenvalues --- 0.16060 0.16065 0.16244 0.16644 0.16951 Eigenvalues --- 0.17173 0.18305 0.18814 0.18987 0.19525 Eigenvalues --- 0.19817 0.19994 0.21899 0.22042 0.23449 Eigenvalues --- 0.28384 0.32049 0.32353 0.33570 0.33689 Eigenvalues --- 0.33819 0.33908 0.33923 0.33987 0.34001 Eigenvalues --- 0.34058 0.34099 0.34186 0.34419 0.34555 Eigenvalues --- 0.34640 0.34922 0.35096 0.35125 0.35131 Eigenvalues --- 0.35155 0.35209 0.36172 0.37749 0.41410 Eigenvalues --- 0.41653 0.45525 0.45692 0.46524 0.59546 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.34130322D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26470 -0.27532 0.01062 Iteration 1 RMS(Cart)= 0.00099734 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53165 0.00000 0.00001 0.00000 0.00001 2.53166 R2 2.84046 0.00000 0.00000 -0.00002 -0.00002 2.84044 R3 2.06199 0.00000 0.00001 -0.00001 0.00000 2.06199 R4 2.85989 0.00000 -0.00002 -0.00001 -0.00003 2.85986 R5 2.06399 0.00000 0.00000 -0.00001 -0.00001 2.06399 R6 2.07896 0.00000 0.00000 -0.00001 -0.00001 2.07895 R7 2.91400 0.00001 0.00002 0.00001 0.00003 2.91403 R8 3.64028 0.00000 0.00000 0.00003 0.00003 3.64031 R9 2.07278 0.00000 0.00000 0.00000 0.00000 2.07278 R10 2.07072 0.00000 0.00000 -0.00001 -0.00001 2.07071 R11 2.07090 0.00000 -0.00001 -0.00001 -0.00001 2.07089 R12 3.57695 0.00000 0.00002 0.00000 0.00002 3.57697 R13 3.57942 0.00000 -0.00001 0.00000 -0.00001 3.57940 R14 3.58584 0.00000 -0.00002 0.00000 -0.00002 3.58582 R15 2.07211 0.00000 0.00000 0.00000 -0.00001 2.07211 R16 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R17 2.07131 0.00000 0.00000 0.00001 0.00001 2.07132 R18 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R19 2.07231 0.00000 0.00000 0.00001 0.00001 2.07232 R20 2.07098 0.00000 0.00000 -0.00001 0.00000 2.07097 R21 2.66216 0.00001 0.00001 0.00003 0.00004 2.66219 R22 2.65840 -0.00001 -0.00002 0.00000 -0.00003 2.65837 R23 2.63631 -0.00001 -0.00002 -0.00002 -0.00004 2.63627 R24 2.05786 0.00000 0.00000 0.00000 -0.00001 2.05785 R25 2.63913 0.00001 0.00002 0.00002 0.00003 2.63917 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63632 -0.00001 -0.00002 -0.00001 -0.00003 2.63629 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00001 0.00003 0.00000 0.00003 2.63976 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R32 2.07669 0.00000 0.00000 0.00000 0.00000 2.07670 R33 2.07660 0.00000 0.00001 0.00000 0.00001 2.07661 R34 2.07060 0.00000 0.00000 0.00000 0.00001 2.07061 A1 2.17741 0.00000 -0.00004 0.00001 -0.00003 2.17738 A2 2.08485 0.00001 0.00003 0.00001 0.00004 2.08490 A3 2.02052 0.00000 0.00001 -0.00002 -0.00001 2.02051 A4 2.21471 0.00003 0.00005 -0.00001 0.00004 2.21475 A5 2.04747 0.00006 -0.00002 0.00001 -0.00001 2.04746 A6 2.01931 -0.00002 -0.00002 -0.00001 -0.00003 2.01928 A7 1.87428 0.00002 0.00005 -0.00006 -0.00001 1.87427 A8 1.98990 -0.00024 -0.00001 0.00006 0.00005 1.98996 A9 1.93411 0.00029 0.00001 0.00000 0.00001 1.93412 A10 1.89193 -0.00078 -0.00001 0.00003 0.00002 1.89195 A11 1.79849 0.00083 0.00000 -0.00001 -0.00001 1.79848 A12 1.96232 -0.00005 -0.00003 -0.00003 -0.00006 1.96226 A13 1.93638 0.00000 0.00000 -0.00002 -0.00002 1.93636 A14 1.94006 0.00000 -0.00002 0.00000 -0.00002 1.94004 A15 1.95074 0.00000 -0.00002 0.00000 -0.00002 1.95072 A16 1.88693 0.00000 0.00001 0.00001 0.00002 1.88695 A17 1.87142 0.00000 0.00000 0.00001 0.00000 1.87142 A18 1.87518 0.00000 0.00003 0.00001 0.00004 1.87522 A19 1.94085 0.00000 -0.00007 0.00001 -0.00007 1.94078 A20 1.90583 0.00000 0.00002 -0.00001 0.00001 1.90584 A21 1.88899 0.00000 0.00006 0.00006 0.00012 1.88911 A22 1.91187 0.00000 -0.00002 -0.00002 -0.00004 1.91183 A23 1.91441 0.00000 0.00000 -0.00005 -0.00004 1.91437 A24 1.90136 0.00000 0.00001 0.00001 0.00002 1.90138 A25 1.93620 0.00000 0.00003 -0.00001 0.00002 1.93622 A26 1.92632 0.00000 -0.00007 0.00001 -0.00006 1.92626 A27 1.96393 0.00000 0.00003 0.00003 0.00006 1.96399 A28 1.87646 0.00000 0.00002 0.00001 0.00003 1.87650 A29 1.87915 0.00000 0.00000 -0.00001 -0.00001 1.87914 A30 1.87846 0.00000 -0.00001 -0.00003 -0.00004 1.87842 A31 1.93469 0.00000 0.00001 0.00000 0.00001 1.93470 A32 1.95202 0.00000 0.00004 0.00002 0.00005 1.95207 A33 1.93591 0.00000 0.00002 -0.00002 -0.00001 1.93590 A34 1.87477 0.00000 -0.00002 -0.00001 -0.00003 1.87474 A35 1.88436 0.00000 -0.00002 0.00002 0.00000 1.88437 A36 1.87923 0.00000 -0.00003 0.00000 -0.00003 1.87920 A37 2.10291 0.00001 0.00005 0.00003 0.00008 2.10299 A38 2.13519 -0.00001 -0.00005 -0.00004 -0.00009 2.13511 A39 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A40 2.12331 0.00000 0.00000 0.00000 -0.00001 2.12331 A41 2.09207 0.00000 -0.00003 0.00000 -0.00003 2.09204 A42 2.06779 0.00000 0.00003 0.00001 0.00004 2.06783 A43 2.09373 0.00000 0.00001 0.00000 0.00001 2.09373 A44 2.09384 0.00000 0.00001 0.00000 0.00002 2.09385 A45 2.09562 0.00000 -0.00002 0.00000 -0.00002 2.09560 A46 2.08724 0.00000 -0.00001 0.00001 0.00000 2.08725 A47 2.09757 0.00000 -0.00002 -0.00001 -0.00003 2.09754 A48 2.09837 0.00000 0.00002 0.00000 0.00002 2.09839 A49 2.09521 0.00000 0.00000 0.00000 -0.00001 2.09520 A50 2.09555 0.00000 0.00002 0.00001 0.00003 2.09558 A51 2.09243 0.00000 -0.00002 -0.00001 -0.00003 2.09241 A52 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A53 2.09068 0.00000 0.00001 0.00002 0.00003 2.09071 A54 2.07069 0.00000 -0.00002 -0.00001 -0.00003 2.07066 A55 1.94590 0.00000 0.00002 0.00002 0.00003 1.94594 A56 1.94562 0.00000 0.00001 0.00000 0.00001 1.94563 A57 1.94504 0.00000 -0.00001 0.00002 0.00001 1.94505 A58 1.85774 0.00000 -0.00001 -0.00001 -0.00002 1.85772 A59 1.88254 0.00000 0.00000 -0.00002 -0.00002 1.88253 A60 1.88311 0.00000 -0.00001 -0.00001 -0.00002 1.88309 D1 3.11719 0.00059 0.00003 -0.00004 -0.00001 3.11718 D2 0.04105 -0.00059 -0.00003 0.00010 0.00007 0.04112 D3 -0.05614 0.00059 0.00006 -0.00007 -0.00001 -0.05614 D4 -3.13228 -0.00059 0.00000 0.00007 0.00007 -3.13220 D5 2.07255 0.00000 0.00001 0.00007 0.00007 2.07263 D6 -2.13716 0.00000 0.00001 0.00007 0.00008 -2.13708 D7 -0.03204 0.00000 0.00000 0.00006 0.00007 -0.03197 D8 -1.03836 0.00000 -0.00002 0.00010 0.00007 -1.03829 D9 1.03512 0.00000 -0.00002 0.00009 0.00008 1.03519 D10 3.14024 0.00000 -0.00003 0.00009 0.00006 3.14030 D11 2.96706 -0.00231 0.00000 0.00000 0.00000 2.96706 D12 0.87080 -0.00120 -0.00001 -0.00004 -0.00005 0.87076 D13 -1.36404 -0.00119 0.00003 -0.00005 -0.00001 -1.36405 D14 -0.23907 -0.00115 0.00006 -0.00014 -0.00008 -0.23915 D15 -2.33533 -0.00003 0.00004 -0.00017 -0.00013 -2.33545 D16 1.71302 -0.00002 0.00009 -0.00018 -0.00009 1.71293 D17 0.97997 -0.00028 0.00008 0.00003 0.00011 0.98008 D18 3.08027 -0.00028 0.00008 0.00003 0.00011 3.08037 D19 -1.10783 -0.00027 0.00009 0.00003 0.00013 -1.10771 D20 -1.10634 0.00039 0.00003 0.00004 0.00007 -1.10627 D21 0.99396 0.00039 0.00003 0.00004 0.00007 0.99403 D22 3.08904 0.00039 0.00004 0.00005 0.00009 3.08913 D23 -3.08288 -0.00012 0.00005 0.00006 0.00011 -3.08277 D24 -0.98259 -0.00012 0.00005 0.00005 0.00011 -0.98248 D25 1.11250 -0.00012 0.00007 0.00006 0.00013 1.11263 D26 1.21665 -0.00023 -0.00025 0.00021 -0.00004 1.21661 D27 -0.89512 -0.00023 -0.00019 0.00024 0.00005 -0.89507 D28 -2.96262 -0.00023 -0.00025 0.00020 -0.00005 -2.96267 D29 -3.06639 0.00035 -0.00019 0.00014 -0.00005 -3.06644 D30 1.10503 0.00035 -0.00013 0.00017 0.00004 1.10506 D31 -0.96247 0.00035 -0.00019 0.00013 -0.00006 -0.96253 D32 -1.03308 -0.00011 -0.00022 0.00016 -0.00006 -1.03315 D33 3.13834 -0.00011 -0.00016 0.00018 0.00002 3.13836 D34 1.07084 -0.00012 -0.00022 0.00014 -0.00008 1.07076 D35 3.13658 0.00000 0.00006 -0.00003 0.00003 3.13660 D36 -1.06860 0.00000 0.00006 -0.00002 0.00004 -1.06855 D37 1.03008 0.00000 0.00002 -0.00003 -0.00001 1.03007 D38 -1.03840 0.00000 0.00003 -0.00005 -0.00002 -1.03842 D39 1.03962 0.00000 0.00003 -0.00004 -0.00001 1.03961 D40 3.13830 0.00000 -0.00001 -0.00005 -0.00007 3.13823 D41 1.04771 0.00000 0.00003 -0.00008 -0.00005 1.04766 D42 3.12572 0.00000 0.00003 -0.00007 -0.00003 3.12569 D43 -1.05878 0.00000 -0.00001 -0.00008 -0.00009 -1.05888 D44 -3.13733 0.00000 -0.00007 -0.00003 -0.00009 -3.13743 D45 -1.04558 0.00000 -0.00006 -0.00003 -0.00009 -1.04567 D46 1.05268 0.00000 -0.00006 -0.00004 -0.00010 1.05258 D47 1.01653 0.00000 0.00002 -0.00002 0.00000 1.01653 D48 3.10828 0.00000 0.00003 -0.00002 0.00001 3.10829 D49 -1.07664 0.00000 0.00003 -0.00003 0.00000 -1.07664 D50 -1.07758 0.00000 0.00002 0.00004 0.00007 -1.07751 D51 1.01418 0.00000 0.00003 0.00004 0.00007 1.01425 D52 3.11243 0.00000 0.00003 0.00003 0.00006 3.11250 D53 1.12468 0.00000 0.00062 0.00095 0.00157 1.12625 D54 -2.01011 0.00000 0.00060 0.00101 0.00162 -2.00850 D55 -3.03819 0.00000 0.00057 0.00097 0.00154 -3.03666 D56 0.11020 0.00000 0.00056 0.00103 0.00158 0.11178 D57 -0.94566 0.00000 0.00055 0.00092 0.00147 -0.94418 D58 2.20274 0.00000 0.00054 0.00098 0.00152 2.20426 D59 -3.13509 0.00000 0.00001 0.00007 0.00007 -3.13502 D60 0.00897 0.00000 0.00006 0.00005 0.00011 0.00908 D61 0.00004 0.00000 0.00002 0.00001 0.00003 0.00007 D62 -3.13908 0.00000 0.00007 -0.00001 0.00007 -3.13901 D63 3.13566 0.00000 -0.00001 -0.00007 -0.00008 3.13559 D64 -0.00825 0.00000 -0.00003 -0.00005 -0.00007 -0.00832 D65 0.00066 0.00000 -0.00002 -0.00001 -0.00003 0.00063 D66 3.13993 0.00000 -0.00004 0.00001 -0.00003 3.13991 D67 -0.00071 0.00000 -0.00001 -0.00001 -0.00002 -0.00073 D68 -3.14040 0.00000 0.00002 -0.00002 0.00000 -3.14040 D69 3.13845 0.00000 -0.00006 0.00000 -0.00006 3.13838 D70 -0.00124 0.00000 -0.00003 -0.00001 -0.00004 -0.00128 D71 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D72 -3.14030 0.00000 0.00001 -0.00001 0.00000 -3.14030 D73 3.14037 0.00000 -0.00003 0.00003 0.00000 3.14037 D74 -0.00061 0.00000 -0.00002 0.00000 -0.00002 -0.00063 D75 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D76 -3.14080 0.00000 0.00002 -0.00002 0.00000 -3.14080 D77 3.14098 0.00000 -0.00001 0.00001 0.00000 3.14098 D78 0.00018 0.00000 0.00001 0.00002 0.00002 0.00020 D79 -0.00069 0.00000 0.00001 0.00002 0.00003 -0.00066 D80 -3.13999 0.00000 0.00003 -0.00001 0.00003 -3.13997 D81 3.14012 0.00000 -0.00001 0.00001 0.00001 3.14012 D82 0.00082 0.00000 0.00001 -0.00001 0.00000 0.00082 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005224 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-1.101426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632090 -0.133896 0.744543 2 6 0 0.644967 0.270622 0.760966 3 6 0 1.610890 0.183092 1.922699 4 1 0 2.610712 0.434308 1.538592 5 6 0 1.677801 -1.210406 2.579634 6 1 0 1.930364 -1.980578 1.840602 7 1 0 2.433764 -1.238002 3.372396 8 1 0 0.719613 -1.494085 3.029441 9 14 0 1.272035 1.583133 3.201743 10 6 0 -0.363200 1.298017 4.111465 11 1 0 -0.549325 2.094456 4.841794 12 1 0 -1.198798 1.298506 3.402943 13 1 0 -0.383984 0.342726 4.648508 14 6 0 1.214087 3.248599 2.301394 15 1 0 1.026434 4.066967 3.006375 16 1 0 2.157837 3.467828 1.787721 17 1 0 0.416130 3.259809 1.550286 18 6 0 2.701761 1.606715 4.449126 19 6 0 4.008451 1.928957 4.032762 20 6 0 5.078678 1.946064 4.927468 21 6 0 4.867475 1.639486 6.273519 22 6 0 3.583479 1.316751 6.713287 23 6 0 2.518043 1.301375 5.809994 24 1 0 1.526462 1.048137 6.177796 25 1 0 3.410105 1.077502 7.759714 26 1 0 5.698663 1.652910 6.974015 27 1 0 6.076033 2.199807 4.576505 28 1 0 4.199966 2.174860 2.989351 29 6 0 -1.559482 0.003804 -0.430311 30 1 0 -1.909292 -0.976033 -0.784179 31 1 0 -2.458451 0.578815 -0.168034 32 1 0 -1.069737 0.509183 -1.270155 33 1 0 -1.049834 -0.627811 1.623271 34 1 0 1.024313 0.769011 -0.133820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339695 0.000000 3 C 2.553330 1.513371 0.000000 4 H 3.386612 2.120295 1.100132 0.000000 5 C 3.140387 2.562762 1.542037 2.158512 0.000000 6 H 3.343314 2.808160 2.188669 2.527006 1.096868 7 H 4.186182 3.506467 2.190491 2.488125 1.095770 8 H 2.982948 2.875021 2.198221 3.085058 1.095867 9 Si 3.551298 2.841354 1.926368 2.424444 2.890594 10 C 3.668630 3.646613 3.151315 4.026142 3.578321 11 H 4.664749 4.626648 4.103774 4.863443 4.582530 12 H 3.072463 3.381725 3.365951 4.328396 3.904780 13 H 3.940771 4.022055 3.381574 4.318352 3.308084 14 C 4.156132 3.400759 3.114192 3.233058 4.491678 15 H 5.051123 4.427145 4.074362 4.226173 5.334516 16 H 4.673793 3.683087 3.332696 3.077240 4.769008 17 H 3.642146 3.100101 3.321495 3.577678 4.757541 18 C 5.279037 4.429229 3.098312 3.139114 3.532657 19 C 6.049990 4.976721 3.639878 3.226226 4.171224 20 C 7.378074 6.310677 4.915512 4.456539 5.200153 21 C 7.997480 7.077542 5.626372 5.381911 5.651610 22 C 7.449921 6.720072 5.303398 5.338769 5.206268 23 C 6.135319 5.483024 4.145425 4.359502 4.177353 24 H 5.964628 5.542888 4.342958 4.803602 4.250964 25 H 8.186541 7.568324 6.173159 6.305163 5.921878 26 H 9.059661 8.127272 6.662286 6.369008 6.608820 27 H 8.070255 6.912060 5.572013 4.935012 5.912824 28 H 5.806745 4.607585 3.436306 2.767661 4.241369 29 C 1.503096 2.519906 3.952222 4.631677 4.584111 30 H 2.162736 3.235099 4.589384 5.273971 4.923150 31 H 2.162487 3.254110 4.592091 5.350689 5.278217 32 H 2.159651 2.668815 4.181676 4.630375 5.032577 33 H 1.091158 2.103118 2.797620 3.812462 2.948566 34 H 2.080969 1.092215 2.217350 2.329303 3.421691 6 7 8 9 10 6 H 0.000000 7 H 1.775168 0.000000 8 H 1.765200 1.766779 0.000000 9 Si 3.871194 3.055739 3.131155 0.000000 10 C 4.600699 3.847157 3.184194 1.892849 0.000000 11 H 5.635771 4.707784 4.215739 2.503711 1.096512 12 H 4.794263 4.430611 3.408573 2.495298 1.095550 13 H 4.317207 3.473739 2.685736 2.524705 1.096096 14 C 5.298082 4.771189 4.823650 1.894139 3.093374 15 H 6.224863 5.500659 5.569557 2.503581 3.289284 16 H 5.453409 4.973145 5.313279 2.517177 4.057523 17 H 5.462494 5.255591 4.987936 2.504221 3.318979 18 C 4.502012 3.053454 3.944537 1.897534 3.098918 19 C 4.940493 3.597965 4.851837 2.880653 4.417648 20 C 5.904163 4.421776 5.868439 4.195280 5.540746 21 C 6.432902 4.755986 6.127647 4.729289 5.670188 22 C 6.111319 4.360064 5.447315 4.212443 4.727166 23 C 5.183883 3.520997 4.333637 2.904289 3.344633 24 H 5.305421 3.730938 4.126261 3.034443 2.811225 25 H 6.824761 5.056022 6.018911 5.059852 5.253206 26 H 7.331729 5.655847 7.089018 5.816352 6.713146 27 H 6.492099 5.151168 6.688009 5.034744 6.518681 28 H 4.872205 3.861842 5.057234 2.994668 4.780217 29 C 4.612358 5.652316 4.405432 4.868633 4.871736 30 H 4.758313 6.017298 4.660818 5.705940 5.615072 31 H 5.463223 6.306285 4.961941 5.126459 4.818863 32 H 4.987617 6.072928 5.069653 5.160924 5.484824 33 H 3.280060 3.945532 2.420473 3.573643 3.220464 34 H 3.504213 4.278808 3.901367 3.442403 4.497497 11 12 13 14 15 11 H 0.000000 12 H 1.767949 0.000000 13 H 1.770100 1.768861 0.000000 14 C 3.300803 3.292156 4.062865 0.000000 15 H 3.121311 3.573976 4.307650 1.096330 0.000000 16 H 4.306070 4.310673 4.940771 1.096624 1.767529 17 H 3.622731 3.144367 4.329958 1.095912 1.773181 18 C 3.310837 4.050167 3.340545 3.085727 3.307732 19 C 4.631981 5.282953 4.710494 3.542254 3.810116 20 C 5.630611 6.492320 5.699929 4.850559 4.960797 21 C 5.621259 6.719832 5.648014 5.631542 5.596471 22 C 4.602975 5.816261 4.577422 5.367575 5.276681 23 C 3.312875 4.428184 3.269528 4.219272 4.211137 24 H 2.681152 3.897376 2.546788 4.468344 4.406957 25 H 5.022503 6.346045 4.961311 6.271317 6.100247 26 H 6.616547 7.775162 6.642527 6.670160 6.587834 27 H 6.631504 7.423797 6.722034 5.469425 5.608033 28 H 5.098410 5.485045 5.207890 3.246795 3.694816 29 C 5.760759 4.062042 5.224085 5.067898 5.916677 30 H 6.552022 4.817709 5.794806 6.092928 6.958351 31 H 5.571383 3.854420 5.249593 5.168496 5.864171 32 H 6.335602 4.741048 5.960582 5.047397 5.944786 33 H 4.245014 2.626808 3.246130 4.540016 5.316466 34 H 5.384225 4.210853 5.003566 3.480608 4.553827 16 17 18 19 20 16 H 0.000000 17 H 1.770082 0.000000 18 C 3.292821 4.044762 0.000000 19 C 3.291369 4.564934 1.408772 0.000000 20 C 4.550284 5.905136 2.448205 1.395054 0.000000 21 C 5.550438 6.689458 2.831925 2.417169 1.396586 22 C 5.560647 6.361144 2.447025 2.782196 2.412635 23 C 4.582788 5.137958 1.406750 2.402858 2.784121 24 H 5.052355 5.247683 2.163709 3.396658 3.871412 25 H 6.553360 7.230722 3.426632 3.869517 3.400023 26 H 6.536745 7.739775 3.919008 3.403526 2.158397 27 H 4.973676 6.505083 3.428366 2.154973 1.087325 28 H 2.699254 4.191114 2.167568 1.088969 2.140275 29 C 5.544149 4.292712 6.673561 7.391016 8.748905 30 H 6.550123 5.366533 7.437733 8.164654 9.486479 31 H 5.786319 4.289938 7.000181 7.828818 9.200099 32 H 5.340545 4.210538 6.938224 7.478281 8.847495 33 H 5.204850 4.155475 5.201253 6.158650 7.423019 34 H 3.501544 3.067600 4.951663 5.254613 6.590900 21 22 23 24 25 21 C 0.000000 22 C 1.395062 0.000000 23 C 2.418471 1.396900 0.000000 24 H 3.394292 2.142480 1.087493 0.000000 25 H 2.156044 1.087339 2.155760 2.459967 0.000000 26 H 1.087083 2.157542 3.405124 4.290335 2.487150 27 H 2.157412 3.399772 3.871429 4.958736 4.301111 28 H 3.393811 3.870932 3.398215 4.310836 4.958270 29 C 9.429876 8.899712 7.566459 7.367548 9.639820 30 H 10.128011 9.572847 8.262627 8.023139 10.271860 31 H 9.812636 9.187059 7.811812 7.507953 9.876124 32 H 9.666183 9.275772 7.976731 7.905865 10.096064 33 H 7.860025 7.152425 5.829250 5.494525 7.775287 34 H 7.522075 7.330227 6.151712 6.337709 8.251972 26 27 28 29 30 26 H 0.000000 27 H 2.487882 0.000000 28 H 4.289065 2.457500 0.000000 29 C 10.498775 9.391045 7.041222 0.000000 30 H 11.179531 10.128589 7.841600 1.098941 0.000000 31 H 10.895002 9.898267 7.539957 1.098896 1.760331 32 H 10.727800 9.386355 6.977653 1.095717 1.773949 33 H 8.909230 8.215534 6.105861 2.208139 2.579872 34 H 8.552903 7.053667 4.670694 2.710986 3.474793 31 32 33 34 31 H 0.000000 32 H 1.774274 0.000000 33 H 2.578550 3.108869 0.000000 34 H 3.488121 2.396625 3.056234 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3023619 0.2997299 0.2969008 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3400123883 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000031 -0.000022 -0.000014 Rot= 1.000000 -0.000004 -0.000005 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941049102 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000850103 -0.002636431 -0.000905654 2 6 -0.001191701 0.003415593 0.001249979 3 6 -0.000136716 0.002091424 0.000271247 4 1 0.000484036 -0.002873634 -0.000616829 5 6 0.000000220 -0.000001236 0.000003413 6 1 -0.000001997 -0.000000505 0.000001931 7 1 -0.000003552 -0.000000465 0.000002230 8 1 -0.000002724 0.000000761 0.000000607 9 14 -0.000000542 0.000000996 0.000001523 10 6 0.000002093 0.000001580 -0.000004697 11 1 -0.000001053 0.000003599 -0.000002214 12 1 -0.000001328 0.000003319 -0.000001886 13 1 -0.000002764 0.000003354 -0.000000959 14 6 0.000002054 0.000001682 -0.000004606 15 1 0.000003462 -0.000000129 -0.000001438 16 1 0.000003739 -0.000002095 -0.000000267 17 1 0.000004328 -0.000000512 -0.000001892 18 6 0.000000286 -0.000000896 -0.000000181 19 6 -0.000001205 -0.000001527 0.000001057 20 6 -0.000000192 -0.000002657 0.000005594 21 6 -0.000000536 -0.000000674 0.000000285 22 6 -0.000005963 -0.000000705 0.000001135 23 6 -0.000001352 0.000000593 0.000003066 24 1 -0.000003367 0.000001610 -0.000000414 25 1 -0.000003908 0.000001213 0.000001916 26 1 -0.000003544 -0.000002005 0.000004197 27 1 -0.000000320 -0.000003923 0.000003392 28 1 0.000001028 -0.000002711 0.000002098 29 6 0.000002055 0.000001144 -0.000001130 30 1 0.000001788 0.000000983 -0.000002299 31 1 0.000002656 0.000002268 -0.000003752 32 1 0.000003183 -0.000000222 -0.000002995 33 1 -0.000000050 0.000000777 -0.000002449 34 1 0.000001781 -0.000000568 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415593 RMS 0.000598051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314097 RMS 0.000278617 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 35 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-08 DEPred=-1.10D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.85D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00063 0.00116 0.00153 0.00252 0.00258 Eigenvalues --- 0.00307 0.00967 0.01218 0.01969 0.02013 Eigenvalues --- 0.02083 0.02136 0.02143 0.02403 0.02493 Eigenvalues --- 0.02643 0.02695 0.02736 0.02810 0.03043 Eigenvalues --- 0.03237 0.03466 0.03602 0.04174 0.04305 Eigenvalues --- 0.05055 0.05179 0.05357 0.05387 0.05437 Eigenvalues --- 0.07116 0.07137 0.08401 0.09031 0.11692 Eigenvalues --- 0.11968 0.12511 0.12675 0.13072 0.13576 Eigenvalues --- 0.14052 0.14186 0.14354 0.14449 0.14833 Eigenvalues --- 0.15389 0.15742 0.15959 0.15969 0.16022 Eigenvalues --- 0.16066 0.16118 0.16243 0.16644 0.16931 Eigenvalues --- 0.17181 0.18420 0.18783 0.18993 0.19516 Eigenvalues --- 0.19846 0.19998 0.21904 0.22048 0.23442 Eigenvalues --- 0.28369 0.32097 0.32337 0.33580 0.33694 Eigenvalues --- 0.33809 0.33919 0.33943 0.33987 0.33994 Eigenvalues --- 0.34072 0.34100 0.34196 0.34419 0.34576 Eigenvalues --- 0.34640 0.34924 0.35102 0.35125 0.35131 Eigenvalues --- 0.35155 0.35212 0.36153 0.38529 0.41422 Eigenvalues --- 0.41729 0.45536 0.45709 0.46557 0.59586 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.31863768D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18356 -0.18650 -0.00345 0.00638 Iteration 1 RMS(Cart)= 0.00031484 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53166 0.00000 0.00000 0.00000 0.00000 2.53165 R2 2.84044 0.00000 0.00000 0.00000 0.00000 2.84044 R3 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R4 2.85986 0.00000 -0.00001 0.00000 0.00000 2.85985 R5 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R6 2.07895 0.00000 0.00000 0.00000 0.00000 2.07895 R7 2.91403 0.00000 0.00000 0.00000 0.00000 2.91403 R8 3.64031 0.00000 0.00001 0.00000 0.00001 3.64032 R9 2.07278 0.00000 0.00000 0.00000 0.00000 2.07278 R10 2.07071 0.00000 0.00000 0.00000 0.00000 2.07070 R11 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R12 3.57697 0.00000 0.00000 -0.00001 0.00000 3.57697 R13 3.57940 0.00000 0.00000 0.00000 0.00000 3.57941 R14 3.58582 0.00000 0.00000 0.00000 0.00000 3.58582 R15 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R17 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 R18 2.07176 0.00000 0.00000 0.00000 0.00000 2.07176 R19 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R20 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 R21 2.66219 0.00000 0.00001 0.00000 0.00000 2.66219 R22 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R23 2.63627 0.00000 -0.00001 0.00001 0.00000 2.63627 R24 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R25 2.63917 0.00000 0.00001 -0.00001 0.00000 2.63916 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63976 0.00000 0.00000 0.00000 0.00000 2.63976 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R32 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 R33 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R34 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A1 2.17738 0.00000 0.00000 0.00001 0.00001 2.17738 A2 2.08490 0.00000 0.00001 0.00000 0.00000 2.08490 A3 2.02051 0.00000 0.00000 -0.00001 -0.00001 2.02050 A4 2.21475 0.00002 0.00001 0.00000 0.00001 2.21476 A5 2.04746 0.00006 0.00000 0.00000 -0.00001 2.04745 A6 2.01928 -0.00002 0.00000 0.00000 0.00000 2.01927 A7 1.87427 0.00002 0.00000 0.00001 0.00001 1.87428 A8 1.98996 -0.00024 0.00002 0.00000 0.00001 1.98997 A9 1.93412 0.00029 -0.00001 -0.00001 -0.00002 1.93410 A10 1.89195 -0.00078 0.00002 -0.00001 0.00000 1.89195 A11 1.79848 0.00082 -0.00002 0.00001 -0.00001 1.79848 A12 1.96226 -0.00004 -0.00001 0.00000 -0.00001 1.96225 A13 1.93636 0.00000 0.00000 0.00000 -0.00001 1.93635 A14 1.94004 0.00000 0.00000 0.00000 0.00000 1.94004 A15 1.95072 0.00000 0.00000 0.00000 -0.00001 1.95071 A16 1.88695 0.00000 0.00000 0.00000 0.00001 1.88696 A17 1.87142 0.00000 0.00000 0.00000 0.00000 1.87143 A18 1.87522 0.00000 0.00001 0.00000 0.00000 1.87522 A19 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A20 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 A21 1.88911 0.00000 0.00002 -0.00001 0.00001 1.88912 A22 1.91183 0.00000 -0.00001 0.00000 -0.00001 1.91183 A23 1.91437 0.00000 -0.00001 0.00000 -0.00001 1.91436 A24 1.90138 0.00000 0.00000 0.00000 0.00001 1.90139 A25 1.93622 0.00000 0.00000 -0.00001 -0.00001 1.93621 A26 1.92626 0.00000 0.00000 0.00002 0.00001 1.92627 A27 1.96399 0.00000 0.00001 0.00000 0.00001 1.96400 A28 1.87650 0.00000 0.00000 0.00000 0.00000 1.87650 A29 1.87914 0.00000 0.00000 0.00000 -0.00001 1.87913 A30 1.87842 0.00000 -0.00001 0.00000 -0.00001 1.87841 A31 1.93470 0.00000 0.00000 -0.00001 -0.00001 1.93469 A32 1.95207 0.00000 0.00001 0.00000 0.00001 1.95208 A33 1.93590 0.00000 0.00000 -0.00001 -0.00001 1.93590 A34 1.87474 0.00000 0.00000 0.00001 0.00000 1.87474 A35 1.88437 0.00000 0.00000 0.00000 0.00001 1.88437 A36 1.87920 0.00000 0.00000 0.00000 0.00000 1.87920 A37 2.10299 0.00000 0.00001 0.00000 0.00001 2.10300 A38 2.13511 0.00000 -0.00001 0.00000 -0.00001 2.13509 A39 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A40 2.12331 0.00000 0.00000 0.00000 0.00000 2.12330 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06783 0.00000 0.00001 0.00000 0.00001 2.06784 A43 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A44 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A47 2.09754 0.00000 0.00000 0.00001 0.00000 2.09755 A48 2.09839 0.00000 0.00000 -0.00001 0.00000 2.09839 A49 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A50 2.09558 0.00000 0.00000 -0.00001 0.00000 2.09558 A51 2.09241 0.00000 0.00000 0.00001 0.00000 2.09241 A52 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A53 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A54 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 A55 1.94594 0.00000 0.00001 -0.00001 0.00000 1.94594 A56 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A57 1.94505 0.00000 0.00000 0.00001 0.00001 1.94506 A58 1.85772 0.00000 0.00000 0.00000 0.00000 1.85772 A59 1.88253 0.00000 0.00000 0.00000 0.00000 1.88252 A60 1.88309 0.00000 0.00000 0.00000 0.00000 1.88308 D1 3.11718 0.00059 -0.00003 -0.00001 -0.00005 3.11713 D2 0.04112 -0.00059 0.00003 -0.00001 0.00002 0.04114 D3 -0.05614 0.00059 -0.00004 -0.00002 -0.00007 -0.05621 D4 -3.13220 -0.00059 0.00002 -0.00001 0.00000 -3.13220 D5 2.07263 0.00000 0.00002 0.00002 0.00003 2.07266 D6 -2.13708 0.00000 0.00002 0.00001 0.00003 -2.13705 D7 -0.03197 0.00000 0.00001 0.00002 0.00003 -0.03194 D8 -1.03829 0.00000 0.00003 0.00002 0.00005 -1.03824 D9 1.03519 0.00000 0.00003 0.00002 0.00005 1.03524 D10 3.14030 0.00000 0.00003 0.00002 0.00005 3.14035 D11 2.96706 -0.00231 0.00000 0.00000 0.00000 2.96706 D12 0.87076 -0.00120 -0.00003 0.00001 -0.00002 0.87073 D13 -1.36405 -0.00119 -0.00003 0.00001 -0.00001 -1.36406 D14 -0.23915 -0.00115 -0.00006 -0.00001 -0.00007 -0.23922 D15 -2.33545 -0.00003 -0.00009 0.00000 -0.00009 -2.33555 D16 1.71293 -0.00002 -0.00008 0.00001 -0.00008 1.71285 D17 0.98008 -0.00028 0.00003 0.00005 0.00008 0.98016 D18 3.08037 -0.00028 0.00003 0.00006 0.00009 3.08046 D19 -1.10771 -0.00028 0.00003 0.00006 0.00009 -1.10762 D20 -1.10627 0.00039 0.00000 0.00005 0.00005 -1.10621 D21 0.99403 0.00039 0.00000 0.00006 0.00006 0.99409 D22 3.08913 0.00039 0.00001 0.00006 0.00006 3.08919 D23 -3.08277 -0.00012 0.00002 0.00005 0.00007 -3.08271 D24 -0.98248 -0.00012 0.00002 0.00005 0.00007 -0.98241 D25 1.11263 -0.00012 0.00002 0.00005 0.00007 1.11270 D26 1.21661 -0.00023 -0.00001 -0.00007 -0.00008 1.21653 D27 -0.89507 -0.00023 0.00000 -0.00007 -0.00007 -0.89515 D28 -2.96267 -0.00023 -0.00002 -0.00007 -0.00009 -2.96276 D29 -3.06644 0.00035 -0.00002 -0.00006 -0.00008 -3.06652 D30 1.10506 0.00035 -0.00001 -0.00006 -0.00007 1.10499 D31 -0.96253 0.00035 -0.00003 -0.00006 -0.00008 -0.96262 D32 -1.03315 -0.00011 -0.00002 -0.00006 -0.00008 -1.03323 D33 3.13836 -0.00011 -0.00001 -0.00007 -0.00007 3.13828 D34 1.07076 -0.00011 -0.00002 -0.00007 -0.00009 1.07067 D35 3.13660 0.00000 0.00003 -0.00013 -0.00009 3.13651 D36 -1.06855 0.00000 0.00003 -0.00012 -0.00009 -1.06865 D37 1.03007 0.00000 0.00003 -0.00012 -0.00009 1.02998 D38 -1.03842 0.00000 0.00002 -0.00013 -0.00010 -1.03852 D39 1.03961 0.00000 0.00002 -0.00012 -0.00010 1.03951 D40 3.13823 0.00000 0.00002 -0.00012 -0.00010 3.13813 D41 1.04766 0.00000 0.00002 -0.00012 -0.00011 1.04755 D42 3.12569 0.00000 0.00002 -0.00012 -0.00010 3.12559 D43 -1.05888 0.00000 0.00001 -0.00011 -0.00010 -1.05897 D44 -3.13743 0.00000 -0.00001 0.00000 -0.00001 -3.13743 D45 -1.04567 0.00000 -0.00001 0.00000 0.00000 -1.04567 D46 1.05258 0.00000 -0.00001 0.00000 0.00000 1.05258 D47 1.01653 0.00000 0.00000 -0.00001 0.00000 1.01653 D48 3.10829 0.00000 0.00000 0.00000 0.00000 3.10829 D49 -1.07664 0.00000 0.00000 0.00000 0.00000 -1.07664 D50 -1.07751 0.00000 0.00002 -0.00001 0.00001 -1.07750 D51 1.01425 0.00000 0.00002 0.00000 0.00001 1.01426 D52 3.11250 0.00000 0.00002 0.00000 0.00001 3.11251 D53 1.12625 0.00000 0.00022 0.00025 0.00047 1.12671 D54 -2.00850 0.00000 0.00023 0.00027 0.00049 -2.00800 D55 -3.03666 0.00000 0.00022 0.00025 0.00047 -3.03619 D56 0.11178 0.00000 0.00023 0.00027 0.00050 0.11228 D57 -0.94418 0.00000 0.00021 0.00025 0.00046 -0.94372 D58 2.20426 0.00000 0.00022 0.00027 0.00049 2.20475 D59 -3.13502 0.00000 0.00001 0.00002 0.00003 -3.13498 D60 0.00908 0.00000 0.00002 0.00002 0.00004 0.00913 D61 0.00007 0.00000 0.00001 0.00000 0.00001 0.00008 D62 -3.13901 0.00000 0.00001 0.00000 0.00001 -3.13900 D63 3.13559 0.00000 -0.00001 -0.00002 -0.00003 3.13555 D64 -0.00832 0.00000 -0.00001 -0.00003 -0.00004 -0.00836 D65 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00062 D66 3.13991 0.00000 0.00000 -0.00001 -0.00001 3.13990 D67 -0.00073 0.00000 -0.00001 0.00000 -0.00001 -0.00074 D68 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D69 3.13838 0.00000 -0.00001 0.00000 -0.00001 3.13837 D70 -0.00128 0.00000 -0.00001 0.00000 -0.00001 -0.00129 D71 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D72 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D73 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D76 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14080 D77 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D78 0.00020 0.00000 0.00000 0.00000 0.00001 0.00021 D79 -0.00066 0.00000 0.00001 0.00000 0.00000 -0.00066 D80 -3.13997 0.00000 0.00000 0.00000 0.00001 -3.13996 D81 3.14012 0.00000 0.00000 -0.00001 0.00000 3.14012 D82 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.025632D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5031 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5134 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1001 -DE/DX = 0.0 ! ! R7 R(3,5) 1.542 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9264 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0958 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8928 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8941 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8975 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0959 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4088 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7544 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.4557 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.767 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.896 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.3109 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.6962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3876 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.016 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 110.817 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.4008 -DE/DX = -0.0008 ! ! A11 A(4,3,9) 103.0456 -DE/DX = 0.0008 ! ! A12 A(5,3,9) 112.4292 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9452 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.1559 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.768 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1145 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2247 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.4421 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.1984 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1966 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.2381 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.54 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.6852 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.941 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.9371 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.3665 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5283 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5153 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6666 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6257 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.85 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8454 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9192 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4145 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9662 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6701 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4924 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3325 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.174 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6564 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8653 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4781 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9621 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.969 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0688 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5905 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1804 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2291 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0461 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0679 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.886 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5709 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7887 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6402 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.494 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4766 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4433 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4395 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8608 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8929 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.6012 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) 2.3559 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) -3.2168 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) -179.4621 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 118.7528 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.4455 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.8319 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4894 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.3123 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9259 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 169.9999 -DE/DX = -0.0023 ! ! D12 D(1,2,3,5) 49.8906 -DE/DX = -0.0012 ! ! D13 D(1,2,3,9) -78.1542 -DE/DX = -0.0012 ! ! D14 D(34,2,3,4) -13.7024 -DE/DX = -0.0011 ! ! D15 D(34,2,3,5) -133.8117 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 98.1435 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 56.1543 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 176.4923 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -63.467 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -63.3844 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 56.9536 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) 176.9944 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -176.6299 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -56.2919 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 63.7488 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 69.7067 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -51.2839 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -169.7484 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -175.694 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 63.3155 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -55.1491 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -59.1949 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 179.8145 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 61.3499 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 179.7142 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.2236 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.0186 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.497 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.5652 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.8074 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.0265 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.0887 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.6691 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.7612 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.9123 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.3085 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.2431 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.092 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.6872 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.7368 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.1122 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.333 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 64.5292 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.0783 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.9877 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.4048 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.0978 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 126.2947 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.6232 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.5205 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.004 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8523 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6558 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.4767 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.036 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9035 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0421 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9318 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8161 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0736 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0404 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.926 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.93 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0363 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) -0.0012 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9548 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9651 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0115 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0378 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9068 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9158 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01192666 RMS(Int)= 0.00512978 Iteration 2 RMS(Cart)= 0.00010698 RMS(Int)= 0.00512956 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00512956 Iteration 1 RMS(Cart)= 0.00728269 RMS(Int)= 0.00311942 Iteration 2 RMS(Cart)= 0.00444024 RMS(Int)= 0.00347120 Iteration 3 RMS(Cart)= 0.00270463 RMS(Int)= 0.00396575 Iteration 4 RMS(Cart)= 0.00164650 RMS(Int)= 0.00433624 Iteration 5 RMS(Cart)= 0.00100200 RMS(Int)= 0.00458085 Iteration 6 RMS(Cart)= 0.00060966 RMS(Int)= 0.00473557 Iteration 7 RMS(Cart)= 0.00037089 RMS(Int)= 0.00483165 Iteration 8 RMS(Cart)= 0.00022562 RMS(Int)= 0.00489078 Iteration 9 RMS(Cart)= 0.00013724 RMS(Int)= 0.00492698 Iteration 10 RMS(Cart)= 0.00008348 RMS(Int)= 0.00494909 Iteration 11 RMS(Cart)= 0.00005078 RMS(Int)= 0.00496257 Iteration 12 RMS(Cart)= 0.00003089 RMS(Int)= 0.00497078 Iteration 13 RMS(Cart)= 0.00001879 RMS(Int)= 0.00497578 Iteration 14 RMS(Cart)= 0.00001143 RMS(Int)= 0.00497882 Iteration 15 RMS(Cart)= 0.00000695 RMS(Int)= 0.00498068 Iteration 16 RMS(Cart)= 0.00000423 RMS(Int)= 0.00498180 Iteration 17 RMS(Cart)= 0.00000257 RMS(Int)= 0.00498249 Iteration 18 RMS(Cart)= 0.00000156 RMS(Int)= 0.00498290 Iteration 19 RMS(Cart)= 0.00000095 RMS(Int)= 0.00498316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630870 -0.107538 0.756584 2 6 0 0.660836 0.248135 0.760768 3 6 0 1.624114 0.154070 1.924185 4 1 0 2.617500 0.444942 1.551327 5 6 0 1.693814 -1.236649 2.586704 6 1 0 1.958132 -2.007787 1.852801 7 1 0 2.442547 -1.256598 3.386532 8 1 0 0.733313 -1.524871 3.028629 9 14 0 1.272509 1.559797 3.193532 10 6 0 -0.362840 1.269050 4.101264 11 1 0 -0.556165 2.068742 4.826155 12 1 0 -1.196775 1.259314 3.390842 13 1 0 -0.378282 0.317018 4.644245 14 6 0 1.205072 3.219082 2.282483 15 1 0 1.010059 4.040570 2.981823 16 1 0 2.148473 3.441645 1.769604 17 1 0 0.408821 3.219950 1.529479 18 6 0 2.699087 1.601265 4.444060 19 6 0 4.004386 1.930521 4.028812 20 6 0 5.072348 1.960741 4.925883 21 6 0 4.860199 1.660659 6.273250 22 6 0 3.577543 1.331219 6.711959 23 6 0 2.514378 1.302714 5.806301 24 1 0 1.523793 1.044473 6.173310 25 1 0 3.403441 1.096962 7.759394 26 1 0 5.689613 1.684303 6.975584 27 1 0 6.068662 2.219637 4.575727 28 1 0 4.196566 2.171599 2.984397 29 6 0 -1.561858 0.059387 -0.411653 30 1 0 -1.951598 -0.908273 -0.757442 31 1 0 -2.436194 0.669627 -0.145409 32 1 0 -1.059991 0.541442 -1.258067 33 1 0 -1.060044 -0.580726 1.641221 34 1 0 1.043285 0.746206 -0.132873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339786 0.000000 3 C 2.552779 1.513370 0.000000 4 H 3.389508 2.119493 1.100203 0.000000 5 C 3.166763 2.570149 1.542040 2.180126 0.000000 6 H 3.393460 2.822179 2.188673 2.557642 1.096874 7 H 4.205099 3.511887 2.190497 2.508749 1.095775 8 H 3.005331 2.879583 2.198218 3.100442 1.095870 9 Si 3.513058 2.830714 1.926379 2.397652 2.892377 10 C 3.626805 3.639930 3.151323 4.007962 3.578022 11 H 4.615537 4.617691 4.103781 4.840803 4.582920 12 H 3.021233 3.374980 3.366016 4.312274 3.902816 13 H 3.918923 4.020685 3.381548 4.307808 3.307708 14 C 4.094564 3.382061 3.114205 3.197717 4.492767 15 H 4.985091 4.408809 4.074376 4.190313 5.335979 16 H 4.620352 3.664603 3.332716 3.041029 4.770827 17 H 3.570785 3.079953 3.321498 3.546746 4.757121 18 C 5.254152 4.421772 3.098341 3.116351 3.537528 19 C 6.028827 4.968889 3.640183 3.204423 4.177245 20 C 7.361218 6.304176 4.915747 4.439769 5.206683 21 C 7.981978 7.072293 5.626405 5.366957 5.657827 22 C 7.432849 6.715424 5.303239 5.323465 5.211535 23 C 6.114004 5.477696 4.145212 4.341798 4.181805 24 H 5.942274 5.538453 4.342574 4.787312 4.253958 25 H 8.171037 7.564599 6.172903 6.291497 5.926659 26 H 9.046279 8.122507 6.662322 6.355821 6.615182 27 H 8.055143 6.905455 5.572365 4.920066 5.919579 28 H 5.784614 4.598437 3.436857 2.743808 4.247126 29 C 1.503123 2.520033 3.951647 4.633462 4.611860 30 H 2.162816 3.235283 4.594062 5.295117 4.957840 31 H 2.162584 3.254291 4.586405 5.335656 5.306156 32 H 2.159662 2.668889 4.181053 4.628817 5.052456 33 H 1.091182 2.103244 2.797266 3.818953 2.984612 34 H 2.079137 1.092216 2.217988 2.324961 3.427973 6 7 8 9 10 6 H 0.000000 7 H 1.775182 0.000000 8 H 1.765209 1.766789 0.000000 9 Si 3.872375 3.055866 3.135777 0.000000 10 C 4.602191 3.841867 3.187176 1.892849 0.000000 11 H 5.637430 4.703475 4.219941 2.503704 1.096517 12 H 4.795097 4.424308 3.407070 2.495313 1.095555 13 H 4.319225 3.466292 2.690429 2.524714 1.096099 14 C 5.298291 4.773048 4.825389 1.894146 3.093370 15 H 6.225444 5.502345 5.572513 2.503585 3.289273 16 H 5.453389 4.977391 5.315458 2.517188 4.057524 17 H 5.462063 5.255870 4.986589 2.504224 3.318968 18 C 4.504320 3.058033 3.954800 1.897542 3.098915 19 C 4.942919 3.606881 4.862100 2.880673 4.417630 20 C 5.906893 4.431334 5.880160 4.195303 5.540731 21 C 6.435826 4.763253 6.140550 4.729308 5.670187 22 C 6.114153 4.363883 5.460202 4.212452 4.727178 23 C 5.186423 3.522857 4.345444 2.904289 3.344648 24 H 5.307706 3.728964 4.137076 3.034432 2.811262 25 H 6.827608 5.058111 6.031893 5.059860 5.253229 26 H 7.334739 5.663359 7.102264 5.816376 6.713147 27 H 6.494759 5.162083 6.699313 5.034772 6.518661 28 H 4.874255 3.871800 5.065567 2.994686 4.780185 29 C 4.668114 5.673912 4.428682 4.825165 4.823623 30 H 4.827866 6.049988 4.682230 5.665371 5.556249 31 H 5.520099 6.323532 4.993607 5.069064 4.763647 32 H 5.028433 6.088762 5.085406 5.127801 5.453243 33 H 3.345244 3.971279 2.456103 3.525948 3.155879 34 H 3.516294 4.284316 3.904992 3.432119 4.492044 11 12 13 14 15 11 H 0.000000 12 H 1.767958 0.000000 13 H 1.770105 1.768862 0.000000 14 C 3.300835 3.292114 4.062870 0.000000 15 H 3.121334 3.573904 4.307665 1.096334 0.000000 16 H 4.306093 4.310645 4.940784 1.096624 1.767533 17 H 3.622783 3.144313 4.329933 1.095916 1.773191 18 C 3.310770 4.050178 3.340594 3.085747 3.307743 19 C 4.631791 5.282953 4.710619 3.542063 3.809788 20 C 5.630433 6.492322 5.700045 4.850444 4.960570 21 C 5.621176 6.719843 5.648071 5.631595 5.596521 22 C 4.603014 5.816278 4.577400 5.367765 5.276975 23 C 3.312963 4.428203 3.269473 4.219484 4.211474 24 H 2.681451 3.897406 2.546589 4.468674 4.407506 25 H 5.022622 6.346069 4.961240 6.271586 6.100680 26 H 6.616463 7.775174 6.642587 6.670222 6.587894 27 H 6.631276 7.423795 6.722182 5.469220 5.607655 28 H 5.098147 5.485033 5.208051 3.246374 3.694169 29 C 5.699434 4.004008 5.198974 4.989783 5.829257 30 H 6.479692 4.740934 5.758028 6.020031 6.873467 31 H 5.496224 3.793278 5.224952 5.064898 5.746258 32 H 6.293190 4.705997 5.945787 4.983549 5.874152 33 H 4.173413 2.542758 3.207631 4.469956 5.238216 34 H 5.375807 4.206865 5.002590 3.460525 4.533791 16 17 18 19 20 16 H 0.000000 17 H 1.770084 0.000000 18 C 3.292854 4.044780 0.000000 19 C 3.291189 4.564798 1.408774 0.000000 20 C 4.550189 5.905053 2.448212 1.395060 0.000000 21 C 5.550513 6.689508 2.831937 2.417177 1.396587 22 C 5.560846 6.361305 2.447033 2.782200 2.412635 23 C 4.582995 5.138130 1.406752 2.402859 2.784124 24 H 5.052652 5.247955 2.163710 3.396660 3.871417 25 H 6.553631 7.230953 3.426642 3.869522 3.400022 26 H 6.536831 7.739835 3.919024 3.403540 2.158405 27 H 4.973481 6.504925 3.428374 2.154980 1.087326 28 H 2.698782 4.190804 2.167565 1.088969 2.140285 29 C 5.473947 4.200086 6.641610 7.362196 8.724512 30 H 6.489863 5.276723 7.415004 8.151118 9.479833 31 H 5.689510 4.171751 6.949985 7.777856 9.152222 32 H 5.279414 4.135484 6.911451 7.451748 8.823901 33 H 5.146895 4.076173 5.171853 6.136399 7.406368 34 H 3.479403 3.047190 4.941773 5.243123 6.580231 21 22 23 24 25 21 C 0.000000 22 C 1.395064 0.000000 23 C 2.418479 1.396906 0.000000 24 H 3.394301 2.142488 1.087494 0.000000 25 H 2.156043 1.087340 2.155769 2.459979 0.000000 26 H 1.087088 2.157547 3.405136 4.290348 2.487149 27 H 2.157412 3.399772 3.871433 4.958742 4.301109 28 H 3.393821 3.870936 3.398214 4.310835 4.958275 29 C 9.407168 8.875631 7.538203 7.338485 9.617524 30 H 10.120802 9.559219 8.241124 7.995428 10.258358 31 H 9.768248 9.144737 7.767356 7.466472 9.837168 32 H 9.644793 9.254825 7.953675 7.883803 10.076976 33 H 7.844028 7.132680 5.802735 5.464184 7.756893 34 H 7.512887 7.322323 6.143907 6.331492 8.245074 26 27 28 29 30 26 H 0.000000 27 H 2.487886 0.000000 28 H 4.289082 2.457515 0.000000 29 C 10.478332 9.368322 7.010994 0.000000 30 H 11.176281 10.126750 7.828595 1.099015 0.000000 31 H 10.852043 9.850087 7.486328 1.098973 1.760451 32 H 10.707768 9.363075 6.948907 1.095748 1.774053 33 H 8.896272 8.201939 6.083696 2.208133 2.579872 34 H 8.543919 7.042465 4.657499 2.708544 3.478033 31 32 33 34 31 H 0.000000 32 H 1.774366 0.000000 33 H 2.578608 3.108880 0.000000 34 H 3.480345 2.394110 3.054857 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3055738 0.3008285 0.2981860 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2064335987 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.003450 -0.010649 -0.002189 Rot= 1.000000 0.000188 0.000100 -0.000404 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940306242 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000686802 -0.003471023 -0.001218314 2 6 -0.001941742 0.005310938 0.002033564 3 6 -0.001351965 0.005330116 0.001109110 4 1 0.001442852 -0.006404230 -0.001026132 5 6 0.001410242 0.000588028 -0.001383754 6 1 0.000048789 -0.000174046 0.000086006 7 1 0.000021966 -0.000034167 -0.000051123 8 1 -0.000095637 0.000394669 -0.000234736 9 14 -0.001060669 -0.000335827 0.000810317 10 6 -0.000051601 0.000287344 0.000249007 11 1 -0.000095076 -0.000021607 0.000057432 12 1 0.000102733 0.000104148 0.000094677 13 1 0.000023367 -0.000014158 0.000006858 14 6 0.000067559 -0.000020127 -0.000116313 15 1 0.000051713 -0.000040918 0.000037862 16 1 0.000029905 0.000068861 -0.000015913 17 1 0.000050146 -0.000023599 0.000074717 18 6 0.000022095 0.000011887 -0.000056570 19 6 0.000003519 -0.000018632 0.000045255 20 6 0.000014628 -0.000004323 -0.000004078 21 6 0.000005112 0.000001914 -0.000007049 22 6 -0.000016683 -0.000005416 -0.000008742 23 6 0.000005782 -0.000023134 0.000029529 24 1 -0.000001221 0.000007761 -0.000012537 25 1 -0.000004882 0.000001856 0.000001228 26 1 -0.000005636 0.000000838 0.000000070 27 1 0.000000042 -0.000005288 0.000004308 28 1 0.000020576 0.000021353 0.000001099 29 6 0.000041462 -0.000234954 -0.000051687 30 1 -0.000021127 0.000069605 -0.000058322 31 1 0.000046676 -0.000040395 0.000034211 32 1 0.000001852 -0.000010738 0.000012724 33 1 0.000008353 -0.000260806 -0.000058350 34 1 0.000540068 -0.001055930 -0.000384355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006404230 RMS 0.001146520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004371170 RMS 0.000591655 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00116 0.00153 0.00252 0.00258 Eigenvalues --- 0.00307 0.00970 0.01218 0.01968 0.02013 Eigenvalues --- 0.02083 0.02136 0.02143 0.02403 0.02493 Eigenvalues --- 0.02643 0.02693 0.02736 0.02809 0.03041 Eigenvalues --- 0.03225 0.03460 0.03601 0.04172 0.04328 Eigenvalues --- 0.05054 0.05177 0.05358 0.05388 0.05439 Eigenvalues --- 0.07116 0.07137 0.08401 0.09034 0.11691 Eigenvalues --- 0.11963 0.12513 0.12678 0.13073 0.13576 Eigenvalues --- 0.14048 0.14176 0.14348 0.14449 0.14818 Eigenvalues --- 0.15382 0.15738 0.15956 0.15969 0.16022 Eigenvalues --- 0.16065 0.16116 0.16243 0.16640 0.16925 Eigenvalues --- 0.17182 0.18420 0.18784 0.18992 0.19513 Eigenvalues --- 0.19845 0.19995 0.21904 0.22048 0.23442 Eigenvalues --- 0.28371 0.32095 0.32339 0.33579 0.33694 Eigenvalues --- 0.33809 0.33919 0.33943 0.33987 0.33994 Eigenvalues --- 0.34072 0.34100 0.34196 0.34419 0.34577 Eigenvalues --- 0.34640 0.34924 0.35103 0.35125 0.35131 Eigenvalues --- 0.35155 0.35213 0.36152 0.38528 0.41422 Eigenvalues --- 0.41729 0.45536 0.45709 0.46557 0.59587 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.41984636D-04 EMin= 6.26581557D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03639505 RMS(Int)= 0.00093198 Iteration 2 RMS(Cart)= 0.00115360 RMS(Int)= 0.00008794 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00008794 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000247 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000270 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53183 0.00032 0.00000 -0.00021 -0.00021 2.53162 R2 2.84049 -0.00002 0.00000 -0.00009 -0.00009 2.84040 R3 2.06204 0.00006 0.00000 0.00052 0.00052 2.06255 R4 2.85986 0.00018 0.00000 0.00304 0.00304 2.86290 R5 2.06399 0.00002 0.00000 0.00020 0.00020 2.06419 R6 2.07908 -0.00004 0.00000 -0.00029 -0.00029 2.07879 R7 2.91403 -0.00132 0.00000 0.00188 0.00188 2.91591 R8 3.64033 0.00094 0.00000 -0.00171 -0.00171 3.63862 R9 2.07279 0.00008 0.00000 -0.00005 -0.00005 2.07275 R10 2.07071 -0.00002 0.00000 0.00031 0.00031 2.07102 R11 2.07089 -0.00012 0.00000 -0.00005 -0.00005 2.07084 R12 3.57697 0.00016 0.00000 0.00064 0.00064 3.57760 R13 3.57942 -0.00001 0.00000 -0.00056 -0.00056 3.57886 R14 3.58583 0.00002 0.00000 0.00028 0.00028 3.58611 R15 2.07212 0.00004 0.00000 0.00000 0.00000 2.07212 R16 2.07030 -0.00014 0.00000 -0.00031 -0.00031 2.06999 R17 2.07133 0.00002 0.00000 0.00002 0.00002 2.07135 R18 2.07177 -0.00001 0.00000 0.00005 0.00005 2.07182 R19 2.07232 0.00004 0.00000 -0.00002 -0.00002 2.07230 R20 2.07098 -0.00009 0.00000 -0.00003 -0.00003 2.07095 R21 2.66220 0.00002 0.00000 0.00000 0.00000 2.66219 R22 2.65838 0.00001 0.00000 -0.00009 -0.00009 2.65828 R23 2.63628 0.00000 0.00000 -0.00008 -0.00008 2.63621 R24 2.05785 0.00001 0.00000 -0.00008 -0.00008 2.05778 R25 2.63917 -0.00001 0.00000 0.00011 0.00011 2.63928 R26 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R27 2.63629 0.00001 0.00000 -0.00021 -0.00021 2.63608 R28 2.05430 0.00000 0.00000 0.00002 0.00002 2.05432 R29 2.63977 -0.00002 0.00000 0.00021 0.00021 2.63998 R30 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05507 -0.00001 0.00000 0.00004 0.00004 2.05511 R32 2.07684 -0.00003 0.00000 -0.00017 -0.00017 2.07667 R33 2.07676 -0.00005 0.00000 -0.00016 -0.00016 2.07660 R34 2.07066 -0.00002 0.00000 -0.00010 -0.00010 2.07056 A1 2.17741 -0.00003 0.00000 -0.00095 -0.00095 2.17646 A2 2.08493 0.00005 0.00000 0.00086 0.00086 2.08579 A3 2.02044 -0.00003 0.00000 0.00008 0.00008 2.02052 A4 2.21376 0.00044 0.00000 0.00123 0.00089 2.21465 A5 2.04440 0.00014 0.00000 0.00184 0.00149 2.04590 A6 2.02023 -0.00039 0.00000 0.00137 0.00102 2.02125 A7 1.87313 0.00035 0.00000 0.00084 0.00000 1.87313 A8 1.99887 -0.00095 0.00000 -0.01409 -0.01426 1.98460 A9 1.92306 0.00122 0.00000 0.02106 0.02100 1.94406 A10 1.92115 -0.00223 0.00000 -0.03140 -0.03151 1.88964 A11 1.76724 0.00204 0.00000 0.02743 0.02735 1.79459 A12 1.96413 -0.00012 0.00000 0.00026 0.00044 1.96456 A13 1.93635 0.00036 0.00000 0.00054 0.00054 1.93689 A14 1.94003 0.00010 0.00000 0.00103 0.00104 1.94107 A15 1.95071 -0.00071 0.00000 -0.00240 -0.00240 1.94831 A16 1.88696 -0.00015 0.00000 -0.00070 -0.00070 1.88627 A17 1.87143 0.00014 0.00000 -0.00021 -0.00021 1.87122 A18 1.87522 0.00027 0.00000 0.00177 0.00177 1.87699 A19 1.94078 0.00049 0.00000 0.00427 0.00427 1.94505 A20 1.90584 -0.00015 0.00000 0.00009 0.00009 1.90593 A21 1.88912 -0.00018 0.00000 -0.00179 -0.00178 1.88734 A22 1.91182 -0.00009 0.00000 -0.00071 -0.00071 1.91111 A23 1.91436 -0.00017 0.00000 -0.00220 -0.00220 1.91216 A24 1.90139 0.00010 0.00000 0.00028 0.00028 1.90166 A25 1.93620 0.00016 0.00000 -0.00050 -0.00050 1.93571 A26 1.92627 -0.00003 0.00000 0.00033 0.00033 1.92660 A27 1.96400 -0.00005 0.00000 0.00025 0.00025 1.96425 A28 1.87650 -0.00008 0.00000 -0.00047 -0.00047 1.87603 A29 1.87913 -0.00005 0.00000 0.00005 0.00005 1.87918 A30 1.87841 0.00005 0.00000 0.00032 0.00032 1.87873 A31 1.93469 -0.00010 0.00000 0.00058 0.00058 1.93527 A32 1.95208 0.00010 0.00000 0.00082 0.00082 1.95290 A33 1.93590 -0.00004 0.00000 -0.00109 -0.00109 1.93481 A34 1.87474 -0.00002 0.00000 0.00001 0.00001 1.87475 A35 1.88437 0.00006 0.00000 0.00022 0.00022 1.88459 A36 1.87920 0.00000 0.00000 -0.00055 -0.00055 1.87865 A37 2.10300 0.00009 0.00000 0.00082 0.00082 2.10382 A38 2.13509 -0.00007 0.00000 -0.00067 -0.00067 2.13443 A39 2.04507 -0.00002 0.00000 -0.00016 -0.00016 2.04491 A40 2.12331 0.00001 0.00000 0.00003 0.00003 2.12333 A41 2.09204 0.00002 0.00000 -0.00026 -0.00026 2.09178 A42 2.06784 -0.00003 0.00000 0.00023 0.00023 2.06807 A43 2.09374 0.00000 0.00000 0.00012 0.00012 2.09386 A44 2.09386 0.00000 0.00000 0.00011 0.00011 2.09397 A45 2.09559 0.00000 0.00000 -0.00023 -0.00023 2.09536 A46 2.08724 0.00000 0.00000 -0.00010 -0.00010 2.08714 A47 2.09755 0.00000 0.00000 -0.00017 -0.00017 2.09737 A48 2.09839 0.00000 0.00000 0.00028 0.00028 2.09867 A49 2.09520 0.00000 0.00000 -0.00004 -0.00004 2.09516 A50 2.09558 0.00000 0.00000 0.00015 0.00015 2.09573 A51 2.09241 0.00000 0.00000 -0.00011 -0.00011 2.09230 A52 2.12181 0.00001 0.00000 0.00016 0.00016 2.12197 A53 2.09070 -0.00002 0.00000 0.00008 0.00008 2.09078 A54 2.07066 0.00001 0.00000 -0.00023 -0.00023 2.07043 A55 1.94594 0.00014 0.00000 -0.00003 -0.00003 1.94591 A56 1.94565 -0.00009 0.00000 0.00034 0.00034 1.94599 A57 1.94500 -0.00002 0.00000 -0.00064 -0.00064 1.94436 A58 1.85772 -0.00002 0.00000 -0.00007 -0.00007 1.85765 A59 1.88256 -0.00005 0.00000 0.00014 0.00014 1.88269 A60 1.88309 0.00004 0.00000 0.00029 0.00029 1.88338 D1 3.09487 0.00119 0.00000 0.03088 0.03088 3.12575 D2 0.06340 -0.00106 0.00000 -0.02001 -0.02000 0.04339 D3 -0.07847 0.00100 0.00000 0.03016 0.03016 -0.04831 D4 -3.10995 -0.00124 0.00000 -0.02073 -0.02073 -3.13068 D5 2.07266 -0.00009 0.00000 -0.00376 -0.00376 2.06890 D6 -2.13704 -0.00009 0.00000 -0.00363 -0.00363 -2.14067 D7 -0.03194 -0.00012 0.00000 -0.00347 -0.00347 -0.03542 D8 -1.03824 0.00008 0.00000 -0.00307 -0.00307 -1.04131 D9 1.03525 0.00009 0.00000 -0.00295 -0.00295 1.03230 D10 3.14035 0.00006 0.00000 -0.00279 -0.00279 3.13756 D11 3.05432 -0.00437 0.00000 0.00000 0.00000 3.05432 D12 0.91605 -0.00114 0.00000 0.04896 0.04895 0.96500 D13 -1.31913 -0.00127 0.00000 0.04195 0.04202 -1.27711 D14 -0.19606 -0.00212 0.00000 0.05030 0.05029 -0.14577 D15 -2.33434 0.00111 0.00000 0.09926 0.09924 -2.23510 D16 1.71367 0.00098 0.00000 0.09225 0.09230 1.80598 D17 0.99073 -0.00094 0.00000 -0.00509 -0.00495 0.98578 D18 3.09103 -0.00082 0.00000 -0.00492 -0.00477 3.08626 D19 -1.09705 -0.00089 0.00000 -0.00359 -0.00344 -1.10049 D20 -1.12129 0.00094 0.00000 0.02730 0.02714 -1.09415 D21 0.97901 0.00106 0.00000 0.02747 0.02731 1.00632 D22 3.07412 0.00100 0.00000 0.02880 0.02864 3.10276 D23 -3.07824 -0.00015 0.00000 0.01240 0.01242 -3.06582 D24 -0.97794 -0.00003 0.00000 0.01258 0.01259 -0.96535 D25 1.11717 -0.00010 0.00000 0.01391 0.01392 1.13109 D26 1.22517 -0.00070 0.00000 -0.00807 -0.00816 1.21701 D27 -0.88651 -0.00081 0.00000 -0.00997 -0.01006 -0.89657 D28 -2.95412 -0.00073 0.00000 -0.00933 -0.00942 -2.96354 D29 -3.07941 0.00115 0.00000 0.01413 0.01425 -3.06515 D30 1.09211 0.00104 0.00000 0.01223 0.01235 1.10445 D31 -0.97550 0.00111 0.00000 0.01287 0.01299 -0.96251 D32 -1.02895 -0.00035 0.00000 -0.00678 -0.00681 -1.03576 D33 -3.14062 -0.00045 0.00000 -0.00868 -0.00871 3.13385 D34 1.07495 -0.00038 0.00000 -0.00804 -0.00807 1.06688 D35 3.13651 -0.00005 0.00000 -0.02161 -0.02161 3.11490 D36 -1.06865 -0.00006 0.00000 -0.02230 -0.02230 -1.09095 D37 1.02998 -0.00006 0.00000 -0.02150 -0.02150 1.00848 D38 -1.03852 0.00002 0.00000 -0.01922 -0.01922 -1.05774 D39 1.03951 0.00001 0.00000 -0.01990 -0.01990 1.01961 D40 3.13813 0.00001 0.00000 -0.01910 -0.01910 3.11903 D41 1.04755 -0.00001 0.00000 -0.02066 -0.02066 1.02690 D42 3.12559 -0.00003 0.00000 -0.02134 -0.02134 3.10424 D43 -1.05897 -0.00002 0.00000 -0.02054 -0.02054 -1.07951 D44 -3.13743 0.00024 0.00000 -0.00414 -0.00414 -3.14158 D45 -1.04567 0.00022 0.00000 -0.00319 -0.00319 -1.04886 D46 1.05258 0.00026 0.00000 -0.00408 -0.00408 1.04849 D47 1.01653 -0.00021 0.00000 -0.00903 -0.00903 1.00751 D48 3.10829 -0.00023 0.00000 -0.00807 -0.00807 3.10022 D49 -1.07664 -0.00019 0.00000 -0.00897 -0.00897 -1.08561 D50 -1.07750 -0.00001 0.00000 -0.00608 -0.00608 -1.08358 D51 1.01426 -0.00003 0.00000 -0.00513 -0.00513 1.00913 D52 3.11251 0.00001 0.00000 -0.00602 -0.00602 3.10649 D53 1.12672 -0.00019 0.00000 0.01725 0.01725 1.14397 D54 -2.00800 -0.00019 0.00000 0.01732 0.01731 -1.99068 D55 -3.03619 0.00019 0.00000 0.02003 0.02003 -3.01616 D56 0.11228 0.00019 0.00000 0.02009 0.02009 0.13238 D57 -0.94373 0.00004 0.00000 0.01801 0.01801 -0.92572 D58 2.20475 0.00004 0.00000 0.01807 0.01807 2.22281 D59 -3.13498 0.00000 0.00000 0.00016 0.00016 -3.13482 D60 0.00913 0.00001 0.00000 0.00115 0.00115 0.01027 D61 0.00008 0.00000 0.00000 0.00010 0.00010 0.00017 D62 -3.13900 0.00001 0.00000 0.00109 0.00109 -3.13791 D63 3.13555 0.00000 0.00000 -0.00035 -0.00035 3.13520 D64 -0.00836 0.00000 0.00000 -0.00051 -0.00051 -0.00887 D65 0.00062 0.00000 0.00000 -0.00029 -0.00029 0.00033 D66 3.13990 0.00000 0.00000 -0.00046 -0.00046 3.13944 D67 -0.00074 0.00000 0.00000 0.00002 0.00002 -0.00072 D68 -3.14040 0.00000 0.00000 0.00056 0.00056 -3.13985 D69 3.13837 -0.00001 0.00000 -0.00095 -0.00095 3.13742 D70 -0.00129 -0.00001 0.00000 -0.00042 -0.00042 -0.00171 D71 0.00071 0.00000 0.00000 0.00004 0.00004 0.00075 D72 -3.14030 0.00000 0.00000 0.00030 0.00030 -3.14000 D73 3.14037 0.00000 0.00000 -0.00049 -0.00049 3.13988 D74 -0.00063 0.00000 0.00000 -0.00023 -0.00023 -0.00087 D75 -0.00002 0.00000 0.00000 -0.00023 -0.00023 -0.00026 D76 -3.14080 0.00000 0.00000 0.00011 0.00011 -3.14068 D77 3.14098 0.00000 0.00000 -0.00049 -0.00049 3.14049 D78 0.00021 0.00000 0.00000 -0.00014 -0.00014 0.00006 D79 -0.00066 0.00000 0.00000 0.00036 0.00036 -0.00029 D80 -3.13996 0.00000 0.00000 0.00053 0.00053 -3.13943 D81 3.14012 0.00000 0.00000 0.00002 0.00002 3.14014 D82 0.00082 0.00000 0.00000 0.00018 0.00018 0.00100 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.193994 0.001800 NO RMS Displacement 0.036421 0.001200 NO Predicted change in Energy=-2.298804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644583 -0.086156 0.759494 2 6 0 0.653595 0.244666 0.754480 3 6 0 1.614218 0.175517 1.923918 4 1 0 2.613346 0.433540 1.542767 5 6 0 1.692345 -1.218383 2.581101 6 1 0 1.965294 -1.984647 1.845289 7 1 0 2.438031 -1.237052 3.384022 8 1 0 0.731062 -1.514326 3.016103 9 14 0 1.268954 1.575543 3.199916 10 6 0 -0.363838 1.290863 4.114846 11 1 0 -0.538484 2.078143 4.857841 12 1 0 -1.203552 1.309691 3.411706 13 1 0 -0.390082 0.327987 4.637955 14 6 0 1.206069 3.239298 2.297347 15 1 0 1.010457 4.057900 2.999935 16 1 0 2.150371 3.463505 1.786873 17 1 0 0.411382 3.244020 1.542732 18 6 0 2.699233 1.604274 4.446793 19 6 0 4.001145 1.950704 4.034905 20 6 0 5.071003 1.971628 4.929917 21 6 0 4.864430 1.644575 6.271923 22 6 0 3.585354 1.297622 6.707218 23 6 0 2.520124 1.278839 5.803561 24 1 0 1.532282 1.006965 6.168182 25 1 0 3.415314 1.042403 7.750407 26 1 0 5.695504 1.661252 6.972511 27 1 0 6.064530 2.244751 4.582671 28 1 0 4.188636 2.213726 2.994986 29 6 0 -1.559390 0.020412 -0.428365 30 1 0 -1.961410 -0.960983 -0.716263 31 1 0 -2.426261 0.660460 -0.212896 32 1 0 -1.039341 0.438785 -1.297305 33 1 0 -1.092425 -0.491942 1.668368 34 1 0 1.060560 0.657051 -0.171526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339677 0.000000 3 C 2.554709 1.514979 0.000000 4 H 3.390826 2.120776 1.100049 0.000000 5 C 3.171975 2.560480 1.543033 2.157598 0.000000 6 H 3.405096 2.807179 2.189919 2.521730 1.096850 7 H 4.208946 3.506307 2.192242 2.492355 1.095937 8 H 3.004057 2.866180 2.197362 3.083487 1.095844 9 Si 3.518313 2.851325 1.925474 2.420268 2.892787 10 C 3.637772 3.663571 3.155451 4.026688 3.588396 11 H 4.635935 4.649759 4.106339 4.860912 4.585546 12 H 3.048780 3.412348 3.382261 4.339272 3.932847 13 H 3.908803 4.022136 3.377345 4.314151 3.310349 14 C 4.104699 3.413721 3.113325 3.228327 4.493095 15 H 4.993189 4.439614 4.073726 4.222389 5.336624 16 H 4.633289 3.696904 3.334233 3.074836 4.770814 17 H 3.580307 3.110649 3.317805 3.570356 4.757323 18 C 5.256884 4.434675 3.095723 3.132309 3.530159 19 C 6.038204 4.987770 3.647599 3.230871 4.181772 20 C 7.368503 6.319032 4.920510 4.458540 5.206577 21 C 7.983203 7.080470 5.623803 5.375770 5.646310 22 C 7.428501 6.718557 5.293813 5.325691 5.190241 23 C 6.109108 5.481484 4.133959 4.344834 4.159998 24 H 5.931911 5.537270 4.325714 4.784556 4.224328 25 H 8.162676 7.563495 6.159822 6.288772 5.899279 26 H 9.047194 8.129666 6.659774 6.363104 6.603185 27 H 8.066102 6.923409 5.581754 4.942891 5.925839 28 H 5.800594 4.625319 3.453854 2.785595 4.264052 29 C 1.503076 2.519269 3.953363 4.633332 4.600575 30 H 2.162687 3.233408 4.587734 5.289263 4.928366 31 H 2.162719 3.254876 4.596370 5.341487 5.319717 32 H 2.159124 2.667121 4.181741 4.626895 5.024972 33 H 1.091456 2.103893 2.799414 3.821652 3.019229 34 H 2.080064 1.092323 2.220202 2.323769 3.390186 6 7 8 9 10 6 H 0.000000 7 H 1.774846 0.000000 8 H 1.765032 1.768046 0.000000 9 Si 3.872319 3.051447 3.141719 0.000000 10 C 4.615703 3.843817 3.205484 1.893185 0.000000 11 H 5.643637 4.692793 4.231971 2.503629 1.096518 12 H 4.831967 4.443849 3.445911 2.495760 1.095390 13 H 4.323777 3.466975 2.698422 2.525223 1.096113 14 C 5.298149 4.768260 4.831064 1.893850 3.092622 15 H 6.225536 5.497455 5.579249 2.503779 3.284540 16 H 5.451608 4.972813 5.320173 2.517536 4.057226 17 H 5.463071 5.251444 4.991480 2.503100 3.321380 18 C 4.492977 3.044806 3.955532 1.897689 3.096905 19 C 4.942276 3.609538 4.872148 2.881462 4.415299 20 C 5.900209 4.429217 5.886395 4.195875 5.537625 21 C 6.416489 4.746700 6.137079 4.729635 5.666823 22 C 6.085740 4.334115 5.447784 4.212376 4.724041 23 C 5.160048 3.491506 4.332716 2.903864 3.342027 24 H 5.274907 3.688840 4.115150 3.033682 2.809281 25 H 6.792349 5.021585 6.012960 5.059453 5.249860 26 H 7.314058 5.646994 7.098107 5.816714 6.709625 27 H 6.494982 5.168288 6.710489 5.035613 6.515572 28 H 4.887881 3.888937 5.084646 2.995633 4.778157 29 C 4.648996 5.665235 4.412024 4.856170 4.866637 30 H 4.798796 6.020269 4.635316 5.675004 5.564410 31 H 5.524353 6.340324 5.012467 5.112658 4.835322 32 H 4.977625 6.067567 5.055142 5.181259 5.520300 33 H 3.407215 3.995345 2.487321 3.492312 3.113597 34 H 3.444511 4.257579 3.870972 3.500526 4.561098 11 12 13 14 15 11 H 0.000000 12 H 1.767524 0.000000 13 H 1.770147 1.768944 0.000000 14 C 3.308757 3.281989 4.062250 0.000000 15 H 3.125775 3.553033 4.307769 1.096359 0.000000 16 H 4.310454 4.304393 4.941057 1.096613 1.767549 17 H 3.640256 3.137309 4.327355 1.095899 1.773340 18 C 3.297927 4.048446 3.348032 3.085929 3.311441 19 C 4.615377 5.280923 4.720144 3.534407 3.802059 20 C 5.610962 6.489467 5.710539 4.845114 4.956349 21 C 5.601705 6.716651 5.658017 5.632406 5.602067 22 C 4.586442 5.813275 4.585426 5.373831 5.290857 23 C 3.299751 4.425798 3.275982 4.226544 4.226416 24 H 2.674414 3.895458 2.549135 4.480299 4.429254 25 H 5.007217 6.342688 4.967775 6.280364 6.119113 26 H 6.596078 7.771738 6.652977 6.671012 6.593553 27 H 6.610845 7.420951 6.733428 5.460445 5.597876 28 H 5.082743 5.483304 5.217280 3.230201 3.674483 29 C 5.763721 4.066326 5.208597 5.043660 5.887161 30 H 6.506277 4.771838 5.726968 6.062766 6.916018 31 H 5.593379 3.879981 5.271367 5.113272 5.803095 32 H 6.389380 4.791683 5.971693 5.079987 5.980463 33 H 4.133391 2.509473 3.159749 4.427283 5.186158 34 H 5.465435 4.288554 5.034258 3.575543 4.650425 16 17 18 19 20 16 H 0.000000 17 H 1.769707 0.000000 18 C 3.291377 4.044329 0.000000 19 C 3.281399 4.557411 1.408773 0.000000 20 C 4.542523 5.899498 2.448194 1.395020 0.000000 21 C 5.548901 6.689777 2.832103 2.417277 1.396645 22 C 5.564173 6.366669 2.447196 2.782202 2.412516 23 C 4.587294 5.144259 1.406702 2.402701 2.783918 24 H 5.060878 5.258861 2.163731 3.396586 3.871230 25 H 6.559387 7.239196 3.426710 3.869517 3.399989 26 H 6.535053 7.740129 3.919201 3.403551 2.158361 27 H 4.962105 6.495987 3.428396 2.155010 1.087323 28 H 2.678807 4.175906 2.167371 1.088929 2.140361 29 C 5.524898 4.261551 6.664207 7.386905 8.745316 30 H 6.538236 5.330596 7.413453 8.161102 9.483375 31 H 5.727277 4.220098 6.991006 7.811536 9.185677 32 H 5.369856 4.247323 6.951975 7.491653 8.858003 33 H 5.116183 4.029222 5.146885 6.124661 7.395588 34 H 3.591546 3.170571 4.991127 5.292887 6.620914 21 22 23 24 25 21 C 0.000000 22 C 1.394952 0.000000 23 C 2.418450 1.397019 0.000000 24 H 3.394189 2.142462 1.087517 0.000000 25 H 2.156029 1.087334 2.155800 2.459776 0.000000 26 H 1.087099 2.157624 3.405249 4.290391 2.487441 27 H 2.157319 3.399568 3.871224 4.958551 4.300992 28 H 3.393958 3.870899 3.397947 4.310645 4.958231 29 C 9.423229 8.889106 7.554004 7.351609 9.627277 30 H 10.110182 9.538132 8.222473 7.967075 10.227767 31 H 9.806913 9.188768 7.813250 7.517199 9.883525 32 H 9.674795 9.284276 7.987351 7.916411 10.102940 33 H 7.825698 7.104517 5.769401 5.420713 7.724320 34 H 7.547362 7.355409 6.182121 6.366857 8.273475 26 27 28 29 30 26 H 0.000000 27 H 2.487566 0.000000 28 H 4.289124 2.457780 0.000000 29 C 10.492798 9.390544 7.040580 0.000000 30 H 11.163409 10.137610 7.853356 1.098928 0.000000 31 H 10.890120 9.879320 7.513987 1.098888 1.760268 32 H 10.735102 9.396840 6.993276 1.095693 1.774027 33 H 8.879535 8.197844 6.080308 2.208360 2.581008 34 H 8.574870 7.082577 4.715389 2.708397 3.470889 31 32 33 34 31 H 0.000000 32 H 1.774439 0.000000 33 H 2.578042 3.108743 0.000000 34 H 3.487068 2.392613 3.056262 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3018008 0.3001509 0.2974985 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5335057866 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.005242 0.016363 -0.000075 Rot= 0.999999 -0.001115 -0.000382 -0.000408 Ang= -0.14 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940531074 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706013 -0.002751761 -0.000675183 2 6 -0.000957010 0.003677535 0.001004393 3 6 -0.000265236 0.002105502 0.000309292 4 1 0.000507026 -0.002896237 -0.000648381 5 6 0.000002459 0.000024393 0.000006130 6 1 -0.000001322 -0.000016445 -0.000011718 7 1 -0.000016015 -0.000013655 -0.000023648 8 1 -0.000057795 0.000054961 -0.000016037 9 14 -0.000059304 -0.000045851 0.000040598 10 6 0.000022257 0.000054576 0.000032582 11 1 0.000005634 0.000005570 0.000008674 12 1 -0.000027095 0.000038938 0.000033572 13 1 -0.000009605 0.000000989 -0.000001228 14 6 -0.000012571 0.000083928 -0.000068412 15 1 0.000010113 -0.000024452 0.000010994 16 1 0.000014629 -0.000032414 0.000013996 17 1 0.000008960 -0.000009820 0.000012767 18 6 0.000008813 0.000017759 0.000006025 19 6 -0.000041672 0.000023828 -0.000024290 20 6 0.000028092 -0.000000896 0.000050419 21 6 0.000054837 0.000023845 -0.000075203 22 6 -0.000126747 -0.000014749 -0.000021243 23 6 0.000047820 -0.000025155 0.000116034 24 1 0.000001458 -0.000003621 -0.000008277 25 1 0.000003215 0.000001385 0.000008476 26 1 -0.000022917 -0.000013627 0.000011416 27 1 0.000000019 -0.000010174 -0.000016989 28 1 0.000030191 -0.000014293 -0.000000352 29 6 -0.000031358 -0.000002217 0.000022557 30 1 0.000008608 -0.000005910 -0.000008315 31 1 0.000030003 0.000005832 0.000009494 32 1 -0.000026641 -0.000000991 -0.000014137 33 1 0.000108207 -0.000104358 -0.000086551 34 1 0.000056933 -0.000132417 0.000002544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677535 RMS 0.000608638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448499 RMS 0.000299216 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.30D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.1467D+00 6.0296D-01 Trust test= 9.78D-01 RLast= 2.01D-01 DXMaxT set to 6.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00116 0.00153 0.00252 0.00260 Eigenvalues --- 0.00306 0.00998 0.01218 0.01958 0.02012 Eigenvalues --- 0.02083 0.02136 0.02143 0.02403 0.02493 Eigenvalues --- 0.02643 0.02694 0.02735 0.02806 0.03045 Eigenvalues --- 0.03304 0.03432 0.03609 0.04160 0.04282 Eigenvalues --- 0.05050 0.05180 0.05354 0.05389 0.05437 Eigenvalues --- 0.07117 0.07138 0.08385 0.09014 0.11689 Eigenvalues --- 0.11964 0.12487 0.12658 0.13089 0.13574 Eigenvalues --- 0.14053 0.14191 0.14356 0.14450 0.14833 Eigenvalues --- 0.15381 0.15766 0.15959 0.15971 0.16023 Eigenvalues --- 0.16067 0.16129 0.16237 0.16621 0.16925 Eigenvalues --- 0.17164 0.18431 0.18782 0.18948 0.19519 Eigenvalues --- 0.19848 0.19962 0.21904 0.22048 0.23442 Eigenvalues --- 0.28338 0.32102 0.32338 0.33579 0.33694 Eigenvalues --- 0.33812 0.33919 0.33942 0.33987 0.33994 Eigenvalues --- 0.34073 0.34100 0.34197 0.34419 0.34574 Eigenvalues --- 0.34644 0.34924 0.35101 0.35125 0.35131 Eigenvalues --- 0.35155 0.35210 0.36153 0.38528 0.41423 Eigenvalues --- 0.41728 0.45536 0.45709 0.46557 0.59598 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.34223324D-06 EMin= 6.27307028D-04 Quartic linear search produced a step of 0.01843. Iteration 1 RMS(Cart)= 0.01082575 RMS(Int)= 0.00002717 Iteration 2 RMS(Cart)= 0.00004132 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53162 -0.00006 0.00000 -0.00009 -0.00009 2.53153 R2 2.84040 0.00000 0.00000 -0.00010 -0.00010 2.84030 R3 2.06255 -0.00008 0.00001 -0.00022 -0.00021 2.06234 R4 2.86290 -0.00010 0.00006 -0.00023 -0.00017 2.86273 R5 2.06419 -0.00003 0.00000 -0.00010 -0.00009 2.06410 R6 2.07879 0.00001 -0.00001 0.00013 0.00012 2.07892 R7 2.91591 -0.00007 0.00003 -0.00028 -0.00024 2.91567 R8 3.63862 0.00014 -0.00003 0.00035 0.00032 3.63894 R9 2.07275 0.00002 0.00000 0.00004 0.00004 2.07279 R10 2.07102 -0.00003 0.00001 -0.00011 -0.00010 2.07092 R11 2.07084 0.00003 0.00000 0.00010 0.00010 2.07095 R12 3.57760 0.00003 0.00001 0.00014 0.00015 3.57775 R13 3.57886 0.00003 -0.00001 0.00009 0.00008 3.57894 R14 3.58611 0.00002 0.00001 0.00017 0.00017 3.58628 R15 2.07212 0.00001 0.00000 0.00001 0.00001 2.07213 R16 2.06999 0.00000 -0.00001 -0.00002 -0.00003 2.06996 R17 2.07135 0.00000 0.00000 0.00002 0.00002 2.07137 R18 2.07182 -0.00001 0.00000 -0.00003 -0.00003 2.07179 R19 2.07230 0.00000 0.00000 -0.00001 -0.00001 2.07229 R20 2.07095 -0.00001 0.00000 0.00004 0.00004 2.07099 R21 2.66219 0.00001 0.00000 0.00012 0.00012 2.66231 R22 2.65828 0.00006 0.00000 0.00005 0.00005 2.65833 R23 2.63621 0.00001 0.00000 -0.00010 -0.00010 2.63610 R24 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R25 2.63928 -0.00002 0.00000 0.00007 0.00008 2.63935 R26 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R27 2.63608 0.00006 0.00000 -0.00001 -0.00002 2.63606 R28 2.05432 -0.00001 0.00000 -0.00002 -0.00002 2.05430 R29 2.63998 -0.00009 0.00000 -0.00004 -0.00003 2.63995 R30 2.05476 0.00001 0.00000 0.00001 0.00001 2.05477 R31 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R32 2.07667 0.00000 0.00000 0.00004 0.00004 2.07671 R33 2.07660 -0.00002 0.00000 -0.00004 -0.00004 2.07656 R34 2.07056 0.00000 0.00000 -0.00001 -0.00001 2.07055 A1 2.17646 0.00014 -0.00002 0.00068 0.00066 2.17712 A2 2.08579 -0.00012 0.00002 -0.00070 -0.00069 2.08510 A3 2.02052 -0.00002 0.00000 -0.00002 -0.00002 2.02050 A4 2.21465 -0.00017 0.00002 -0.00087 -0.00086 2.21379 A5 2.04590 0.00019 0.00003 0.00079 0.00081 2.04670 A6 2.02125 0.00004 0.00002 0.00016 0.00017 2.02143 A7 1.87313 0.00001 0.00000 0.00003 0.00002 1.87315 A8 1.98460 -0.00045 -0.00026 -0.00083 -0.00110 1.98351 A9 1.94406 0.00054 0.00039 0.00109 0.00148 1.94554 A10 1.88964 -0.00069 -0.00058 0.00132 0.00073 1.89037 A11 1.79459 0.00077 0.00050 -0.00160 -0.00110 1.79349 A12 1.96456 -0.00009 0.00001 -0.00006 -0.00005 1.96451 A13 1.93689 0.00001 0.00001 0.00015 0.00016 1.93705 A14 1.94107 0.00004 0.00002 0.00036 0.00038 1.94145 A15 1.94831 -0.00011 -0.00004 -0.00083 -0.00088 1.94743 A16 1.88627 -0.00001 -0.00001 0.00011 0.00010 1.88636 A17 1.87122 0.00004 0.00000 0.00002 0.00002 1.87124 A18 1.87699 0.00004 0.00003 0.00021 0.00024 1.87724 A19 1.94505 0.00015 0.00008 0.00216 0.00224 1.94729 A20 1.90593 -0.00004 0.00000 -0.00051 -0.00051 1.90542 A21 1.88734 -0.00007 -0.00003 -0.00052 -0.00055 1.88679 A22 1.91111 -0.00004 -0.00001 -0.00023 -0.00024 1.91087 A23 1.91216 -0.00006 -0.00004 -0.00091 -0.00095 1.91121 A24 1.90166 0.00006 0.00001 -0.00003 -0.00003 1.90163 A25 1.93571 -0.00002 -0.00001 -0.00082 -0.00083 1.93488 A26 1.92660 0.00006 0.00001 0.00088 0.00089 1.92749 A27 1.96425 0.00000 0.00000 0.00015 0.00016 1.96441 A28 1.87603 -0.00003 -0.00001 0.00006 0.00005 1.87608 A29 1.87918 0.00000 0.00000 -0.00011 -0.00011 1.87907 A30 1.87873 -0.00001 0.00001 -0.00017 -0.00016 1.87857 A31 1.93527 -0.00003 0.00001 -0.00005 -0.00004 1.93523 A32 1.95290 -0.00004 0.00002 0.00006 0.00008 1.95297 A33 1.93481 0.00000 -0.00002 0.00007 0.00005 1.93486 A34 1.87475 0.00003 0.00000 0.00018 0.00018 1.87493 A35 1.88459 0.00002 0.00000 -0.00007 -0.00007 1.88452 A36 1.87865 0.00003 -0.00001 -0.00020 -0.00021 1.87844 A37 2.10382 0.00000 0.00002 0.00027 0.00029 2.10411 A38 2.13443 -0.00001 -0.00001 -0.00030 -0.00031 2.13412 A39 2.04491 0.00001 0.00000 0.00002 0.00001 2.04493 A40 2.12333 -0.00001 0.00000 -0.00003 -0.00003 2.12330 A41 2.09178 0.00003 0.00000 0.00008 0.00008 2.09185 A42 2.06807 -0.00002 0.00000 -0.00005 -0.00004 2.06803 A43 2.09386 -0.00001 0.00000 -0.00001 -0.00001 2.09385 A44 2.09397 -0.00001 0.00000 0.00002 0.00002 2.09399 A45 2.09536 0.00002 0.00000 -0.00001 -0.00001 2.09534 A46 2.08714 0.00002 0.00000 0.00006 0.00006 2.08720 A47 2.09737 0.00001 0.00000 -0.00005 -0.00005 2.09733 A48 2.09867 -0.00004 0.00001 -0.00002 -0.00001 2.09865 A49 2.09516 -0.00001 0.00000 -0.00005 -0.00005 2.09511 A50 2.09573 -0.00001 0.00000 0.00010 0.00011 2.09583 A51 2.09230 0.00001 0.00000 -0.00006 -0.00006 2.09224 A52 2.12197 -0.00001 0.00000 0.00001 0.00001 2.12198 A53 2.09078 0.00000 0.00000 0.00016 0.00016 2.09094 A54 2.07043 0.00001 0.00000 -0.00017 -0.00017 2.07026 A55 1.94591 0.00000 0.00000 0.00003 0.00003 1.94593 A56 1.94599 -0.00004 0.00001 -0.00031 -0.00030 1.94569 A57 1.94436 0.00005 -0.00001 0.00039 0.00038 1.94474 A58 1.85765 0.00002 0.00000 0.00005 0.00005 1.85770 A59 1.88269 -0.00002 0.00000 -0.00005 -0.00004 1.88265 A60 1.88338 -0.00001 0.00001 -0.00013 -0.00013 1.88325 D1 3.12575 0.00058 0.00057 -0.00040 0.00017 3.12592 D2 0.04339 -0.00070 -0.00037 -0.00201 -0.00238 0.04101 D3 -0.04831 0.00054 0.00056 -0.00204 -0.00148 -0.04980 D4 -3.13068 -0.00074 -0.00038 -0.00365 -0.00403 -3.13471 D5 2.06890 -0.00002 -0.00007 -0.00042 -0.00049 2.06841 D6 -2.14067 -0.00002 -0.00007 -0.00054 -0.00061 -2.14128 D7 -0.03542 -0.00003 -0.00006 -0.00065 -0.00071 -0.03613 D8 -1.04131 0.00003 -0.00006 0.00118 0.00112 -1.04019 D9 1.03230 0.00002 -0.00005 0.00106 0.00100 1.03331 D10 3.13756 0.00002 -0.00005 0.00095 0.00090 3.13845 D11 3.05432 -0.00245 0.00000 0.00000 0.00000 3.05432 D12 0.96500 -0.00131 0.00090 -0.00116 -0.00026 0.96473 D13 -1.27711 -0.00127 0.00077 -0.00133 -0.00055 -1.27766 D14 -0.14577 -0.00118 0.00093 0.00161 0.00254 -0.14324 D15 -2.23510 -0.00004 0.00183 0.00045 0.00228 -2.23283 D16 1.80598 0.00000 0.00170 0.00028 0.00198 1.80796 D17 0.98578 -0.00036 -0.00009 -0.00154 -0.00163 0.98416 D18 3.08626 -0.00034 -0.00009 -0.00106 -0.00114 3.08512 D19 -1.10049 -0.00034 -0.00006 -0.00111 -0.00117 -1.10166 D20 -1.09415 0.00039 0.00050 -0.00197 -0.00147 -1.09562 D21 1.00632 0.00041 0.00050 -0.00149 -0.00099 1.00534 D22 3.10276 0.00041 0.00053 -0.00154 -0.00101 3.10175 D23 -3.06582 -0.00008 0.00023 -0.00078 -0.00055 -3.06638 D24 -0.96535 -0.00006 0.00023 -0.00030 -0.00007 -0.96542 D25 1.13109 -0.00006 0.00026 -0.00036 -0.00010 1.13099 D26 1.21701 -0.00029 -0.00015 -0.00605 -0.00620 1.21081 D27 -0.89657 -0.00031 -0.00019 -0.00681 -0.00699 -0.90356 D28 -2.96354 -0.00032 -0.00017 -0.00618 -0.00636 -2.96990 D29 -3.06515 0.00036 0.00026 -0.00639 -0.00613 -3.07128 D30 1.10445 0.00034 0.00023 -0.00715 -0.00692 1.09753 D31 -0.96251 0.00033 0.00024 -0.00653 -0.00629 -0.96880 D32 -1.03576 -0.00006 -0.00013 -0.00579 -0.00592 -1.04168 D33 3.13385 -0.00008 -0.00016 -0.00655 -0.00671 3.12713 D34 1.06688 -0.00009 -0.00015 -0.00593 -0.00608 1.06080 D35 3.11490 -0.00003 -0.00040 -0.01082 -0.01122 3.10367 D36 -1.09095 -0.00004 -0.00041 -0.01071 -0.01112 -1.10206 D37 1.00848 -0.00002 -0.00040 -0.01020 -0.01060 0.99788 D38 -1.05774 -0.00001 -0.00035 -0.01022 -0.01057 -1.06831 D39 1.01961 -0.00002 -0.00037 -0.01010 -0.01047 1.00914 D40 3.11903 0.00000 -0.00035 -0.00960 -0.00995 3.10909 D41 1.02690 0.00000 -0.00038 -0.01095 -0.01133 1.01557 D42 3.10424 -0.00001 -0.00039 -0.01083 -0.01122 3.09302 D43 -1.07951 0.00001 -0.00038 -0.01033 -0.01071 -1.09022 D44 -3.14158 0.00007 -0.00008 0.00084 0.00076 -3.14081 D45 -1.04886 0.00006 -0.00006 0.00107 0.00101 -1.04785 D46 1.04849 0.00007 -0.00008 0.00091 0.00084 1.04933 D47 1.00751 -0.00006 -0.00017 -0.00136 -0.00152 1.00598 D48 3.10022 -0.00007 -0.00015 -0.00112 -0.00127 3.09895 D49 -1.08561 -0.00006 -0.00017 -0.00128 -0.00145 -1.08706 D50 -1.08358 0.00001 -0.00011 -0.00009 -0.00021 -1.08379 D51 1.00913 0.00000 -0.00009 0.00014 0.00004 1.00918 D52 3.10649 0.00000 -0.00011 -0.00002 -0.00013 3.10636 D53 1.14397 -0.00005 0.00032 0.00926 0.00958 1.15354 D54 -1.99068 -0.00004 0.00032 0.01088 0.01120 -1.97949 D55 -3.01616 0.00005 0.00037 0.01102 0.01139 -3.00476 D56 0.13238 0.00006 0.00037 0.01264 0.01301 0.14539 D57 -0.92572 0.00000 0.00033 0.01018 0.01051 -0.91521 D58 2.22281 0.00001 0.00033 0.01180 0.01213 2.23495 D59 -3.13482 0.00002 0.00000 0.00158 0.00159 -3.13324 D60 0.01027 0.00000 0.00002 0.00130 0.00132 0.01160 D61 0.00017 0.00000 0.00000 0.00004 0.00005 0.00022 D62 -3.13791 -0.00001 0.00002 -0.00024 -0.00022 -3.13813 D63 3.13520 -0.00001 -0.00001 -0.00159 -0.00160 3.13361 D64 -0.00887 -0.00001 -0.00001 -0.00141 -0.00142 -0.01029 D65 0.00033 0.00000 -0.00001 -0.00002 -0.00003 0.00030 D66 3.13944 0.00001 -0.00001 0.00015 0.00015 3.13959 D67 -0.00072 0.00000 0.00000 -0.00007 -0.00007 -0.00079 D68 -3.13985 -0.00001 0.00001 -0.00021 -0.00020 -3.14004 D69 3.13742 0.00001 -0.00002 0.00021 0.00019 3.13761 D70 -0.00171 0.00000 -0.00001 0.00007 0.00006 -0.00165 D71 0.00075 0.00000 0.00000 0.00008 0.00008 0.00083 D72 -3.14000 -0.00001 0.00001 -0.00013 -0.00012 -3.14012 D73 3.13988 0.00001 -0.00001 0.00021 0.00020 3.14008 D74 -0.00087 0.00000 0.00000 0.00001 0.00000 -0.00087 D75 -0.00026 0.00000 0.00000 -0.00006 -0.00006 -0.00032 D76 -3.14068 0.00000 0.00000 -0.00014 -0.00014 -3.14082 D77 3.14049 0.00001 -0.00001 0.00015 0.00014 3.14063 D78 0.00006 0.00000 0.00000 0.00007 0.00007 0.00013 D79 -0.00029 0.00000 0.00001 0.00003 0.00004 -0.00025 D80 -3.13943 -0.00001 0.00001 -0.00014 -0.00013 -3.13957 D81 3.14014 0.00000 0.00000 0.00011 0.00011 3.14025 D82 0.00100 0.00000 0.00000 -0.00006 -0.00006 0.00094 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.048751 0.001800 NO RMS Displacement 0.010824 0.001200 NO Predicted change in Energy=-3.236713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645452 -0.091741 0.763095 2 6 0 0.651556 0.243355 0.753926 3 6 0 1.614470 0.179500 1.921664 4 1 0 2.612160 0.439877 1.538168 5 6 0 1.696707 -1.213231 2.580520 6 1 0 1.968587 -1.980256 1.845075 7 1 0 2.444384 -1.229898 3.381559 8 1 0 0.736641 -1.509395 3.018187 9 14 0 1.269946 1.580751 3.196775 10 6 0 -0.364510 1.303396 4.111152 11 1 0 -0.530384 2.086420 4.860631 12 1 0 -1.205338 1.335489 3.409849 13 1 0 -0.398942 0.336770 4.626840 14 6 0 1.213811 3.244133 2.292985 15 1 0 1.019541 4.063770 2.994716 16 1 0 2.159568 3.465009 1.783762 17 1 0 0.420396 3.250914 1.537018 18 6 0 2.698461 1.605767 4.445889 19 6 0 3.999830 1.959958 4.038701 20 6 0 5.068423 1.976443 4.935233 21 6 0 4.861136 1.637056 6.274105 22 6 0 3.582653 1.282216 6.704728 23 6 0 2.518662 1.267939 5.799559 24 1 0 1.531323 0.989583 6.160635 25 1 0 3.412046 1.017255 7.745398 26 1 0 5.691293 1.650140 6.975839 27 1 0 6.061567 2.255580 4.591680 28 1 0 4.187908 2.232447 3.001335 29 6 0 -1.564408 0.008653 -0.422029 30 1 0 -1.963553 -0.974933 -0.706511 31 1 0 -2.432996 0.645757 -0.204861 32 1 0 -1.049168 0.427293 -1.293697 33 1 0 -1.088504 -0.498225 1.673870 34 1 0 1.056062 0.652835 -0.174385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339628 0.000000 3 C 2.554036 1.514889 0.000000 4 H 3.390486 2.120760 1.100115 0.000000 5 C 3.169618 2.559380 1.542905 2.158082 0.000000 6 H 3.401525 2.805285 2.189934 2.522979 1.096871 7 H 4.206999 3.505590 2.192363 2.492868 1.095884 8 H 3.000894 2.864656 2.196660 3.083455 1.095898 9 Si 3.519769 2.852813 1.925645 2.419527 2.892789 10 C 3.637969 3.664292 3.158063 4.028210 3.595116 11 H 4.641920 4.653912 4.107830 4.860602 4.587650 12 H 3.058719 3.419757 3.391507 4.344952 3.950395 13 H 3.895242 4.013942 3.375876 4.314772 3.313860 14 C 4.114059 3.418991 3.112938 3.223195 4.492656 15 H 5.002060 4.444336 4.073442 4.217886 5.336370 16 H 4.643314 3.703203 3.333274 3.068645 4.768122 17 H 3.592817 3.116421 3.317732 3.564514 4.758829 18 C 5.256069 4.435829 3.095317 3.133942 3.525601 19 C 6.042988 4.994738 3.652646 3.238663 4.183275 20 C 7.371057 6.324210 4.923454 4.464786 5.204533 21 C 7.980130 7.080631 5.622193 5.377753 5.637403 22 C 7.420757 6.714358 5.288424 5.323977 5.176209 23 C 6.101337 5.476702 4.127994 4.342106 4.146568 24 H 5.919548 5.528413 4.316484 4.778870 4.206776 25 H 8.151424 7.556448 6.152154 6.285133 5.881617 26 H 9.043598 8.129587 6.657924 6.365066 6.593514 27 H 8.071684 6.931495 5.587107 4.951678 5.927007 28 H 5.811449 4.638224 3.464515 2.799490 4.272688 29 C 1.503023 2.519613 3.953144 4.633794 4.598170 30 H 2.162675 3.233559 4.587185 5.289369 4.925329 31 H 2.162442 3.255097 4.595811 5.341735 5.316825 32 H 2.159346 2.668156 4.182691 4.628708 5.024012 33 H 1.091345 2.103342 2.797639 3.820127 3.015070 34 H 2.080484 1.092274 2.220200 2.323711 3.388529 6 7 8 9 10 6 H 0.000000 7 H 1.774881 0.000000 8 H 1.765104 1.768204 0.000000 9 Si 3.872462 3.051753 3.140909 0.000000 10 C 4.621776 3.852242 3.212304 1.893266 0.000000 11 H 5.645909 4.694131 4.234364 2.503060 1.096522 12 H 4.849379 4.461220 3.466706 2.496514 1.095376 13 H 4.325739 3.477021 2.699192 2.525423 1.096123 14 C 5.297599 4.766158 4.832147 1.893892 3.092456 15 H 6.225159 5.495702 5.580390 2.503779 3.283548 16 H 5.448958 4.967517 5.319138 2.517630 4.057127 17 H 5.464150 5.251337 4.995440 2.503192 3.321907 18 C 4.489601 3.039465 3.948583 1.897780 3.096009 19 C 4.946032 3.609214 4.870961 2.881823 4.414044 20 C 5.900299 4.424941 5.881366 4.196098 5.536141 21 C 6.408439 4.735709 6.124754 4.729670 5.665428 22 C 6.071669 4.318544 5.429868 4.212301 4.723048 23 C 5.146970 3.477273 4.315694 2.903727 3.341356 24 H 5.256920 3.671926 4.092847 3.033524 2.809456 25 H 6.773659 5.002915 5.990682 5.059258 5.248999 26 H 7.305002 5.635235 7.084789 5.816739 6.708160 27 H 6.499125 5.166910 6.708633 5.035950 6.513987 28 H 4.899917 3.895160 5.090473 2.996232 4.776959 29 C 4.645167 5.663189 4.408445 4.858065 4.864755 30 H 4.794058 6.017245 4.631423 5.676502 5.563956 31 H 5.520155 6.337927 5.007925 5.114403 4.831054 32 H 4.975442 6.067059 5.052941 5.183926 5.518034 33 H 3.401696 3.991597 2.482098 3.493375 3.116144 34 H 3.441525 4.256391 3.869081 3.503069 4.561478 11 12 13 14 15 11 H 0.000000 12 H 1.767549 0.000000 13 H 1.770088 1.768836 0.000000 14 C 3.312902 3.277589 4.062094 0.000000 15 H 3.129507 3.544846 4.308880 1.096344 0.000000 16 H 4.313174 4.301349 4.941148 1.096609 1.767649 17 H 3.647798 3.133586 4.325569 1.095919 1.773300 18 C 3.290666 4.047972 3.352164 3.086005 3.311563 19 C 4.605909 5.280074 4.725445 3.529665 3.794476 20 C 5.600384 6.488273 5.716267 4.842163 4.951361 21 C 5.591809 6.715431 5.663271 5.633382 5.603675 22 C 4.578702 5.812394 4.589617 5.378105 5.298186 23 C 3.293658 4.425320 3.279445 4.231316 4.234521 24 H 2.672770 3.895612 2.550415 4.488043 4.442475 25 H 5.000775 6.341805 4.971126 6.286496 6.129788 26 H 6.585872 7.770380 6.658355 6.672165 6.595469 27 H 6.599604 7.419650 6.739528 5.455454 5.589443 28 H 5.073518 5.482565 5.222552 3.220330 3.659554 29 C 5.769993 4.070960 5.192018 5.055505 5.898721 30 H 6.512982 4.780937 5.710798 6.073973 6.927226 31 H 5.599522 3.879304 5.251493 5.127377 5.817226 32 H 6.395122 4.792969 5.956823 5.091164 5.991161 33 H 4.140935 2.527802 3.145274 4.437252 5.196180 34 H 5.470226 4.292631 5.026798 3.581568 4.656073 16 17 18 19 20 16 H 0.000000 17 H 1.769587 0.000000 18 C 3.291521 4.044456 0.000000 19 C 3.276659 4.553826 1.408834 0.000000 20 C 4.539717 5.897143 2.448178 1.394967 0.000000 21 C 5.550051 6.690643 2.832051 2.417259 1.396685 22 C 5.568273 6.370312 2.447209 2.782277 2.412587 23 C 4.591589 5.148219 1.406725 2.402783 2.783939 24 H 5.067489 5.265512 2.163851 3.396727 3.871250 25 H 6.565158 7.244528 3.426705 3.869597 3.400096 26 H 6.536398 7.741163 3.919139 3.403500 2.158359 27 H 4.957088 6.491877 3.428410 2.154980 1.087328 28 H 2.667557 4.168411 2.167467 1.088922 2.140281 29 C 5.538944 4.276630 6.664792 7.393676 8.750251 30 H 6.550929 5.345505 7.412262 8.166552 9.486231 31 H 5.744079 4.238258 6.991634 7.817684 9.190352 32 H 5.384650 4.259742 6.955313 7.501727 8.867037 33 H 5.125356 4.043706 5.143149 6.125866 7.393796 34 H 3.600054 3.175372 4.995247 5.303248 6.630172 21 22 23 24 25 21 C 0.000000 22 C 1.394943 0.000000 23 C 2.418393 1.397001 0.000000 24 H 3.394076 2.142342 1.087519 0.000000 25 H 2.156089 1.087339 2.155752 2.459544 0.000000 26 H 1.087089 2.157598 3.405187 4.290249 2.487515 27 H 2.157350 3.399621 3.871250 4.958577 4.301087 28 H 3.393928 3.870967 3.398045 4.310839 4.958305 29 C 9.422182 8.882841 7.547544 7.340112 9.617132 30 H 10.105834 9.527938 8.212776 7.951804 10.212769 31 H 9.806326 9.183438 7.807630 7.506902 9.874671 32 H 9.678163 9.282212 7.984383 7.908361 10.097312 33 H 7.817916 7.092194 5.757803 5.404455 7.708119 34 H 7.551841 7.355405 6.181065 6.361742 8.270818 26 27 28 29 30 26 H 0.000000 27 H 2.487544 0.000000 28 H 4.289047 2.457708 0.000000 29 C 10.491335 9.399013 7.053639 0.000000 30 H 11.158234 10.144437 7.866123 1.098949 0.000000 31 H 10.889228 9.887160 7.525533 1.098867 1.760303 32 H 10.738453 9.409721 7.009483 1.095689 1.774013 33 H 8.870851 8.198816 6.087632 2.208212 2.580538 34 H 8.579376 7.095016 4.731684 2.709827 3.471435 31 32 33 34 31 H 0.000000 32 H 1.774336 0.000000 33 H 2.577980 3.108791 0.000000 34 H 3.489198 2.394936 3.056166 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3004142 0.3002133 0.2976055 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5250308504 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000148 0.000875 -0.001027 Rot= 1.000000 -0.000017 0.000072 0.000061 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940534470 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759765 -0.002806727 -0.000740817 2 6 -0.000971591 0.003663402 0.000972407 3 6 -0.000222959 0.002119378 0.000349655 4 1 0.000508301 -0.002952198 -0.000618009 5 6 -0.000011757 -0.000019128 0.000038395 6 1 -0.000005463 -0.000000959 -0.000005976 7 1 -0.000019621 -0.000009596 0.000000653 8 1 -0.000002390 -0.000004802 0.000009317 9 14 -0.000018442 -0.000001927 0.000000530 10 6 0.000011034 -0.000006598 -0.000012784 11 1 0.000007088 0.000010476 0.000001081 12 1 -0.000013485 0.000001297 -0.000017613 13 1 -0.000005252 0.000005536 0.000013235 14 6 -0.000022821 0.000059070 -0.000069127 15 1 0.000009543 -0.000010465 0.000003940 16 1 0.000013624 -0.000021036 0.000019356 17 1 0.000004339 -0.000013570 0.000016412 18 6 0.000042577 0.000010205 -0.000034064 19 6 -0.000105128 -0.000003433 -0.000041258 20 6 0.000045966 -0.000014732 0.000118363 21 6 0.000077963 0.000026097 -0.000095442 22 6 -0.000121261 -0.000010782 -0.000025864 23 6 0.000058269 -0.000018474 0.000106893 24 1 -0.000011491 0.000002391 -0.000023430 25 1 0.000014261 0.000007438 0.000007351 26 1 -0.000017709 -0.000008363 0.000018645 27 1 -0.000004025 -0.000003651 -0.000012431 28 1 0.000010256 -0.000004415 0.000010324 29 6 -0.000031421 -0.000024065 -0.000004276 30 1 0.000005787 0.000006067 -0.000000518 31 1 0.000013049 0.000007564 0.000001809 32 1 0.000001643 0.000000955 -0.000001512 33 1 0.000007490 0.000018589 0.000013596 34 1 -0.000006139 -0.000003542 0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663402 RMS 0.000613823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369148 RMS 0.000285772 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.40D-06 DEPred=-3.24D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 1.1467D+00 1.4338D-01 Trust test= 1.05D+00 RLast= 4.78D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00053 0.00117 0.00165 0.00252 0.00260 Eigenvalues --- 0.00311 0.00980 0.01214 0.01965 0.02013 Eigenvalues --- 0.02083 0.02136 0.02143 0.02402 0.02493 Eigenvalues --- 0.02642 0.02670 0.02736 0.02813 0.03033 Eigenvalues --- 0.03411 0.03516 0.03622 0.04238 0.04300 Eigenvalues --- 0.05057 0.05168 0.05351 0.05402 0.05437 Eigenvalues --- 0.07121 0.07138 0.08353 0.09009 0.11685 Eigenvalues --- 0.11952 0.12471 0.12732 0.13154 0.13447 Eigenvalues --- 0.14056 0.14196 0.14305 0.14440 0.14839 Eigenvalues --- 0.15251 0.15663 0.15958 0.15972 0.16023 Eigenvalues --- 0.16057 0.16099 0.16261 0.16678 0.16937 Eigenvalues --- 0.17232 0.17927 0.18733 0.19066 0.19504 Eigenvalues --- 0.19827 0.20029 0.21908 0.22045 0.23442 Eigenvalues --- 0.28507 0.32094 0.32248 0.33576 0.33691 Eigenvalues --- 0.33807 0.33920 0.33959 0.33989 0.34007 Eigenvalues --- 0.34070 0.34100 0.34192 0.34420 0.34568 Eigenvalues --- 0.34633 0.34924 0.35099 0.35125 0.35131 Eigenvalues --- 0.35156 0.35197 0.36177 0.38497 0.41420 Eigenvalues --- 0.41690 0.45540 0.45693 0.46561 0.59562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.97528745D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05385 -0.05385 Iteration 1 RMS(Cart)= 0.00744621 RMS(Int)= 0.00001860 Iteration 2 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53153 -0.00003 -0.00001 -0.00005 -0.00005 2.53148 R2 2.84030 0.00001 -0.00001 -0.00001 -0.00001 2.84029 R3 2.06234 0.00000 -0.00001 -0.00002 -0.00003 2.06231 R4 2.86273 -0.00001 -0.00001 0.00003 0.00002 2.86275 R5 2.06410 0.00000 -0.00001 -0.00005 -0.00006 2.06404 R6 2.07892 -0.00002 0.00001 -0.00009 -0.00008 2.07883 R7 2.91567 0.00004 -0.00001 0.00020 0.00019 2.91586 R8 3.63894 0.00000 0.00002 0.00003 0.00005 3.63899 R9 2.07279 0.00001 0.00000 0.00001 0.00001 2.07280 R10 2.07092 -0.00001 -0.00001 -0.00005 -0.00005 2.07087 R11 2.07095 0.00000 0.00001 -0.00001 -0.00001 2.07094 R12 3.57775 0.00000 0.00001 0.00008 0.00009 3.57785 R13 3.57894 0.00002 0.00000 0.00012 0.00012 3.57906 R14 3.58628 0.00001 0.00001 0.00006 0.00007 3.58635 R15 2.07213 0.00001 0.00000 -0.00001 -0.00001 2.07212 R16 2.06996 0.00002 0.00000 0.00007 0.00007 2.07003 R17 2.07137 0.00001 0.00000 0.00003 0.00003 2.07140 R18 2.07179 0.00000 0.00000 -0.00002 -0.00002 2.07177 R19 2.07229 -0.00001 0.00000 -0.00002 -0.00002 2.07227 R20 2.07099 -0.00001 0.00000 -0.00005 -0.00005 2.07094 R21 2.66231 -0.00005 0.00001 -0.00007 -0.00007 2.66224 R22 2.65833 0.00004 0.00000 0.00009 0.00009 2.65842 R23 2.63610 0.00006 -0.00001 0.00010 0.00010 2.63620 R24 2.05777 -0.00001 0.00000 -0.00005 -0.00005 2.05771 R25 2.63935 -0.00006 0.00000 -0.00010 -0.00009 2.63926 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63606 0.00006 0.00000 0.00008 0.00008 2.63614 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63995 -0.00006 0.00000 -0.00009 -0.00009 2.63986 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R32 2.07671 -0.00001 0.00000 -0.00002 -0.00002 2.07670 R33 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 R34 2.07055 0.00000 0.00000 0.00001 0.00001 2.07056 A1 2.17712 0.00005 0.00004 0.00031 0.00035 2.17747 A2 2.08510 -0.00004 -0.00004 -0.00020 -0.00024 2.08487 A3 2.02050 -0.00001 0.00000 -0.00010 -0.00010 2.02040 A4 2.21379 -0.00009 -0.00005 -0.00054 -0.00058 2.21320 A5 2.04670 0.00010 0.00004 0.00029 0.00034 2.04704 A6 2.02143 0.00004 0.00001 0.00027 0.00028 2.02171 A7 1.87315 0.00002 0.00000 0.00008 0.00008 1.87322 A8 1.98351 -0.00026 -0.00006 -0.00024 -0.00030 1.98321 A9 1.94554 0.00029 0.00008 0.00003 0.00011 1.94565 A10 1.89037 -0.00080 0.00004 -0.00002 0.00002 1.89040 A11 1.79349 0.00086 -0.00006 0.00053 0.00047 1.79396 A12 1.96451 -0.00005 0.00000 -0.00027 -0.00028 1.96424 A13 1.93705 -0.00002 0.00001 -0.00010 -0.00009 1.93696 A14 1.94145 0.00002 0.00002 0.00006 0.00008 1.94154 A15 1.94743 0.00001 -0.00005 -0.00003 -0.00008 1.94735 A16 1.88636 0.00000 0.00001 0.00006 0.00007 1.88643 A17 1.87124 0.00000 0.00000 -0.00001 -0.00001 1.87123 A18 1.87724 -0.00001 0.00001 0.00002 0.00003 1.87727 A19 1.94729 0.00000 0.00012 -0.00013 -0.00001 1.94728 A20 1.90542 0.00001 -0.00003 0.00011 0.00008 1.90550 A21 1.88679 -0.00001 -0.00003 0.00021 0.00018 1.88697 A22 1.91087 -0.00001 -0.00001 -0.00015 -0.00016 1.91070 A23 1.91121 0.00000 -0.00005 -0.00022 -0.00027 1.91094 A24 1.90163 0.00001 0.00000 0.00019 0.00019 1.90182 A25 1.93488 -0.00001 -0.00004 -0.00027 -0.00032 1.93456 A26 1.92749 0.00000 0.00005 0.00001 0.00006 1.92755 A27 1.96441 0.00001 0.00001 0.00022 0.00023 1.96463 A28 1.87608 0.00001 0.00000 0.00023 0.00023 1.87631 A29 1.87907 0.00000 -0.00001 -0.00006 -0.00006 1.87901 A30 1.87857 0.00000 -0.00001 -0.00013 -0.00014 1.87843 A31 1.93523 -0.00001 0.00000 -0.00014 -0.00014 1.93509 A32 1.95297 -0.00003 0.00000 0.00010 0.00011 1.95308 A33 1.93486 -0.00001 0.00000 -0.00023 -0.00023 1.93463 A34 1.87493 0.00002 0.00001 0.00012 0.00013 1.87505 A35 1.88452 0.00001 0.00000 0.00009 0.00008 1.88461 A36 1.87844 0.00003 -0.00001 0.00008 0.00007 1.87852 A37 2.10411 -0.00001 0.00002 0.00019 0.00021 2.10432 A38 2.13412 0.00001 -0.00002 -0.00020 -0.00022 2.13390 A39 2.04493 0.00000 0.00000 0.00000 0.00000 2.04493 A40 2.12330 0.00000 0.00000 -0.00001 -0.00001 2.12329 A41 2.09185 0.00001 0.00000 0.00002 0.00003 2.09188 A42 2.06803 -0.00001 0.00000 -0.00001 -0.00001 2.06802 A43 2.09385 -0.00001 0.00000 0.00000 0.00000 2.09385 A44 2.09399 -0.00001 0.00000 -0.00007 -0.00007 2.09393 A45 2.09534 0.00002 0.00000 0.00007 0.00007 2.09541 A46 2.08720 0.00000 0.00000 0.00001 0.00001 2.08722 A47 2.09733 0.00002 0.00000 0.00011 0.00011 2.09744 A48 2.09865 -0.00002 0.00000 -0.00012 -0.00012 2.09853 A49 2.09511 0.00000 0.00000 0.00000 -0.00001 2.09510 A50 2.09583 -0.00002 0.00001 -0.00010 -0.00009 2.09574 A51 2.09224 0.00002 0.00000 0.00010 0.00010 2.09234 A52 2.12198 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09094 -0.00002 0.00001 -0.00010 -0.00009 2.09085 A54 2.07026 0.00003 -0.00001 0.00010 0.00009 2.07035 A55 1.94593 0.00000 0.00000 0.00004 0.00004 1.94597 A56 1.94569 -0.00001 -0.00002 -0.00012 -0.00014 1.94556 A57 1.94474 0.00000 0.00002 0.00008 0.00010 1.94484 A58 1.85770 0.00001 0.00000 0.00007 0.00007 1.85777 A59 1.88265 0.00000 0.00000 0.00000 0.00000 1.88265 A60 1.88325 0.00000 -0.00001 -0.00006 -0.00007 1.88319 D1 3.12592 0.00061 0.00001 0.00023 0.00024 3.12616 D2 0.04101 -0.00060 -0.00013 -0.00038 -0.00051 0.04050 D3 -0.04980 0.00061 -0.00008 0.00061 0.00053 -0.04927 D4 -3.13471 -0.00059 -0.00022 0.00000 -0.00021 -3.13493 D5 2.06841 0.00000 -0.00003 0.00050 0.00047 2.06888 D6 -2.14128 0.00001 -0.00003 0.00053 0.00049 -2.14078 D7 -0.03613 0.00000 -0.00004 0.00042 0.00038 -0.03575 D8 -1.04019 0.00000 0.00006 0.00013 0.00019 -1.04000 D9 1.03331 0.00000 0.00005 0.00016 0.00021 1.03352 D10 3.13845 -0.00001 0.00005 0.00005 0.00010 3.13856 D11 3.05432 -0.00237 0.00000 0.00000 0.00000 3.05432 D12 0.96473 -0.00123 -0.00001 0.00012 0.00010 0.96484 D13 -1.27766 -0.00120 -0.00003 0.00068 0.00065 -1.27702 D14 -0.14324 -0.00117 0.00014 0.00060 0.00074 -0.14250 D15 -2.23283 -0.00004 0.00012 0.00072 0.00084 -2.23198 D16 1.80796 -0.00001 0.00011 0.00128 0.00139 1.80935 D17 0.98416 -0.00028 -0.00009 0.00018 0.00009 0.98425 D18 3.08512 -0.00027 -0.00006 0.00023 0.00017 3.08528 D19 -1.10166 -0.00027 -0.00006 0.00027 0.00021 -1.10145 D20 -1.09562 0.00041 -0.00008 0.00024 0.00017 -1.09546 D21 1.00534 0.00041 -0.00005 0.00030 0.00024 1.00558 D22 3.10175 0.00041 -0.00005 0.00034 0.00029 3.10203 D23 -3.06638 -0.00014 -0.00003 -0.00024 -0.00027 -3.06664 D24 -0.96542 -0.00013 0.00000 -0.00019 -0.00019 -0.96561 D25 1.13099 -0.00013 -0.00001 -0.00014 -0.00014 1.13085 D26 1.21081 -0.00025 -0.00033 -0.00078 -0.00111 1.20970 D27 -0.90356 -0.00025 -0.00038 -0.00058 -0.00096 -0.90452 D28 -2.96990 -0.00026 -0.00034 -0.00099 -0.00134 -2.97123 D29 -3.07128 0.00036 -0.00033 -0.00040 -0.00073 -3.07201 D30 1.09753 0.00036 -0.00037 -0.00020 -0.00057 1.09696 D31 -0.96880 0.00035 -0.00034 -0.00061 -0.00095 -0.96975 D32 -1.04168 -0.00011 -0.00032 -0.00024 -0.00056 -1.04224 D33 3.12713 -0.00010 -0.00036 -0.00004 -0.00040 3.12673 D34 1.06080 -0.00011 -0.00033 -0.00045 -0.00078 1.06002 D35 3.10367 0.00000 -0.00060 -0.00092 -0.00152 3.10215 D36 -1.10206 0.00000 -0.00060 -0.00080 -0.00140 -1.10346 D37 0.99788 0.00000 -0.00057 -0.00081 -0.00138 0.99651 D38 -1.06831 0.00000 -0.00057 -0.00097 -0.00154 -1.06985 D39 1.00914 0.00000 -0.00056 -0.00085 -0.00142 1.00772 D40 3.10909 0.00000 -0.00054 -0.00086 -0.00139 3.10769 D41 1.01557 0.00001 -0.00061 -0.00096 -0.00157 1.01400 D42 3.09302 0.00001 -0.00060 -0.00084 -0.00144 3.09158 D43 -1.09022 0.00001 -0.00058 -0.00084 -0.00142 -1.09164 D44 -3.14081 0.00000 0.00004 0.00024 0.00028 -3.14053 D45 -1.04785 -0.00001 0.00005 0.00036 0.00041 -1.04743 D46 1.04933 0.00000 0.00005 0.00037 0.00042 1.04975 D47 1.00598 0.00001 -0.00008 0.00042 0.00034 1.00632 D48 3.09895 0.00000 -0.00007 0.00054 0.00048 3.09942 D49 -1.08706 0.00001 -0.00008 0.00056 0.00048 -1.08657 D50 -1.08379 0.00000 -0.00001 0.00066 0.00065 -1.08313 D51 1.00918 -0.00001 0.00000 0.00078 0.00079 1.00997 D52 3.10636 0.00000 -0.00001 0.00080 0.00079 3.10715 D53 1.15354 0.00001 0.00052 0.01035 0.01087 1.16441 D54 -1.97949 0.00002 0.00060 0.01128 0.01188 -1.96761 D55 -3.00476 0.00000 0.00061 0.01019 0.01080 -2.99396 D56 0.14539 0.00001 0.00070 0.01112 0.01182 0.15721 D57 -0.91521 0.00000 0.00057 0.00999 0.01056 -0.90465 D58 2.23495 0.00001 0.00065 0.01092 0.01158 2.24652 D59 -3.13324 0.00001 0.00009 0.00106 0.00115 -3.13209 D60 0.01160 0.00000 0.00007 0.00107 0.00114 0.01274 D61 0.00022 0.00000 0.00000 0.00018 0.00018 0.00040 D62 -3.13813 0.00000 -0.00001 0.00018 0.00017 -3.13796 D63 3.13361 0.00000 -0.00009 -0.00102 -0.00110 3.13250 D64 -0.01029 0.00000 -0.00008 -0.00110 -0.00117 -0.01147 D65 0.00030 0.00000 0.00000 -0.00012 -0.00012 0.00018 D66 3.13959 0.00000 0.00001 -0.00020 -0.00019 3.13940 D67 -0.00079 0.00000 0.00000 -0.00011 -0.00012 -0.00090 D68 -3.14004 0.00000 -0.00001 -0.00004 -0.00005 -3.14009 D69 3.13761 0.00000 0.00001 -0.00012 -0.00011 3.13750 D70 -0.00165 0.00000 0.00000 -0.00004 -0.00004 -0.00169 D71 0.00083 0.00000 0.00000 -0.00002 -0.00001 0.00081 D72 -3.14012 0.00000 -0.00001 0.00002 0.00002 -3.14011 D73 3.14008 0.00000 0.00001 -0.00009 -0.00008 3.14000 D74 -0.00087 0.00000 0.00000 -0.00005 -0.00005 -0.00092 D75 -0.00032 0.00000 0.00000 0.00008 0.00008 -0.00024 D76 -3.14082 0.00000 -0.00001 0.00009 0.00009 -3.14073 D77 3.14063 0.00000 0.00001 0.00004 0.00004 3.14068 D78 0.00013 0.00000 0.00000 0.00005 0.00006 0.00019 D79 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D80 -3.13957 -0.00001 -0.00001 0.00007 0.00006 -3.13950 D81 3.14025 0.00000 0.00001 -0.00002 -0.00002 3.14023 D82 0.00094 0.00000 0.00000 0.00006 0.00005 0.00099 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.038941 0.001800 NO RMS Displacement 0.007446 0.001200 NO Predicted change in Energy=-4.198754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646035 -0.092278 0.765099 2 6 0 0.651310 0.241347 0.754178 3 6 0 1.614423 0.178700 1.921833 4 1 0 2.612343 0.437007 1.537660 5 6 0 1.694866 -1.213057 2.583202 6 1 0 1.965679 -1.981683 1.849027 7 1 0 2.442486 -1.229357 3.384264 8 1 0 0.734375 -1.507146 3.021330 9 14 0 1.271374 1.582275 3.194823 10 6 0 -0.364047 1.308699 4.108712 11 1 0 -0.528082 2.092297 4.857990 12 1 0 -1.204632 1.342521 3.407144 13 1 0 -0.401019 0.342294 4.624668 14 6 0 1.217996 3.244580 2.288750 15 1 0 1.024883 4.065354 2.989451 16 1 0 2.164086 3.463326 1.779249 17 1 0 0.424586 3.251394 1.532814 18 6 0 2.698931 1.606824 4.445097 19 6 0 3.998640 1.970934 4.041496 20 6 0 5.066654 1.985931 4.938824 21 6 0 4.860337 1.635134 6.274850 22 6 0 3.583399 1.270441 6.701951 23 6 0 2.520066 1.257671 5.796063 24 1 0 1.533903 0.971567 6.154298 25 1 0 3.413640 0.996649 7.740474 26 1 0 5.689930 1.646999 6.977267 27 1 0 6.058520 2.272866 4.598007 28 1 0 4.185912 2.252504 3.006441 29 6 0 -1.566126 0.006055 -0.419307 30 1 0 -1.966961 -0.977747 -0.700617 31 1 0 -2.433530 0.645016 -0.202870 32 1 0 -1.051359 0.421598 -1.292741 33 1 0 -1.088708 -0.495759 1.677372 34 1 0 1.056034 0.647673 -0.175386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339600 0.000000 3 C 2.553651 1.514902 0.000000 4 H 3.390283 2.120797 1.100071 0.000000 5 C 3.168826 2.559224 1.543006 2.158155 0.000000 6 H 3.400853 2.805017 2.189962 2.522932 1.096877 7 H 4.206179 3.505515 2.192492 2.493104 1.095857 8 H 2.999660 2.864280 2.196692 3.083467 1.095895 9 Si 3.519110 2.852948 1.925671 2.419923 2.892629 10 C 3.636207 3.663753 3.158114 4.028531 3.595213 11 H 4.640908 4.653842 4.107700 4.860746 4.587103 12 H 3.057953 3.419843 3.392300 4.345598 3.951828 13 H 3.891678 4.012266 3.375513 4.314967 3.313522 14 C 4.114698 3.419861 3.113102 3.223478 4.492731 15 H 5.002560 4.445113 4.073506 4.218131 5.336247 16 H 4.644093 3.704108 3.333351 3.068861 4.768131 17 H 3.593850 3.117381 3.317906 3.564699 4.759018 18 C 5.255295 4.436233 3.095571 3.135150 3.525128 19 C 6.046869 5.000255 3.659176 3.247145 4.191873 20 C 7.373855 6.328514 4.928105 4.471099 5.210704 21 C 7.978811 7.080704 5.621914 5.378657 5.635659 22 C 7.415613 6.710602 5.283777 5.320476 5.167050 23 C 6.095667 5.472273 4.122382 4.337742 4.136173 24 H 5.909937 5.520279 4.306842 4.770968 4.189417 25 H 8.143868 7.550449 6.145145 6.279346 5.868086 26 H 9.042155 8.129600 6.657558 6.365921 6.591530 27 H 8.076890 6.938301 5.594412 4.961073 5.937388 28 H 5.819736 4.648747 3.477009 2.815931 4.288887 29 C 1.503015 2.519812 3.953054 4.634117 4.597321 30 H 2.162689 3.233877 4.587038 5.289748 4.924207 31 H 2.162338 3.255015 4.595404 5.341680 5.315852 32 H 2.159412 2.668604 4.183166 4.629700 5.023622 33 H 1.091329 2.103158 2.796708 3.819339 3.013856 34 H 2.080644 1.092242 2.220374 2.324006 3.388249 6 7 8 9 10 6 H 0.000000 7 H 1.774906 0.000000 8 H 1.765103 1.768200 0.000000 9 Si 3.872340 3.051666 3.140539 0.000000 10 C 4.621733 3.852686 3.212151 1.893315 0.000000 11 H 5.645353 4.693563 4.233569 2.502856 1.096517 12 H 4.850663 4.462796 3.468314 2.496631 1.095411 13 H 4.325079 3.477673 2.698192 2.525650 1.096137 14 C 5.297755 4.766093 4.832128 1.893958 3.092371 15 H 6.225136 5.495402 5.580158 2.503720 3.283445 16 H 5.449070 4.967380 5.319063 2.517764 4.057126 17 H 5.464436 5.251374 4.995533 2.503055 3.321334 18 C 4.489390 3.038924 3.947582 1.897817 3.095782 19 C 4.956111 3.618762 4.877828 2.881994 4.413175 20 C 5.908032 4.431816 5.886171 4.196263 5.535363 21 C 6.406896 4.733582 6.122326 4.729695 5.665059 22 C 6.061699 4.307867 5.420230 4.212203 4.723207 23 C 5.136132 3.465271 4.304887 2.903627 3.341836 24 H 5.238651 3.652763 4.074156 3.033213 2.810746 25 H 6.758417 4.987465 5.976435 5.059171 5.249571 26 H 7.303165 5.632849 7.082062 5.816761 6.707734 27 H 6.512252 5.178267 6.717211 5.036131 6.512941 28 H 4.919083 3.912243 5.103753 2.996536 4.775761 29 C 4.644361 5.662364 4.406820 4.857758 4.862595 30 H 4.793144 6.016044 4.629294 5.675824 5.561188 31 H 5.519318 6.336903 5.006285 5.113617 4.828351 32 H 4.974835 6.066876 5.051742 5.184639 5.516796 33 H 3.400988 3.990111 2.480475 3.491542 3.113297 34 H 3.440816 4.256360 3.868553 3.504021 4.561479 11 12 13 14 15 11 H 0.000000 12 H 1.767721 0.000000 13 H 1.770055 1.768788 0.000000 14 C 3.313237 3.276852 4.062141 0.000000 15 H 3.129870 3.543871 4.309096 1.096332 0.000000 16 H 4.313483 4.300711 4.941358 1.096598 1.767714 17 H 3.647997 3.132294 4.324819 1.095894 1.773324 18 C 3.289343 4.047840 3.352756 3.086300 3.311451 19 C 4.601369 5.279332 4.727532 3.525092 3.786373 20 C 5.596331 6.487607 5.718014 4.839345 4.945702 21 C 5.590308 6.715147 5.663603 5.634355 5.604508 22 C 4.580384 5.812589 4.588262 5.382258 5.304734 23 C 3.296633 4.425778 3.277624 4.236088 4.242137 24 H 2.681088 3.896669 2.545520 4.495425 4.454983 25 H 5.004631 6.342383 4.968708 6.292483 6.139652 26 H 6.584322 7.770037 6.658577 6.673279 6.596498 27 H 6.594204 7.418698 6.741919 5.450466 5.580141 28 H 5.067113 5.481477 5.225658 3.210579 3.644011 29 C 5.768865 4.069219 5.187698 5.056970 5.900073 30 H 6.511041 4.778963 5.705553 6.075221 6.928246 31 H 5.598004 3.876713 5.246700 5.128308 5.818096 32 H 6.395040 4.791712 5.953567 5.093749 5.993739 33 H 4.138679 2.526820 3.140350 4.436756 5.195437 34 H 5.470945 4.292779 5.025613 3.583591 4.658080 16 17 18 19 20 16 H 0.000000 17 H 1.769606 0.000000 18 C 3.292325 4.044583 0.000000 19 C 3.272703 4.550486 1.408798 0.000000 20 C 4.537676 5.895006 2.448183 1.395018 0.000000 21 C 5.551799 6.691419 2.832043 2.417261 1.396636 22 C 5.572808 6.373559 2.447208 2.782290 2.412590 23 C 4.596350 5.151822 1.406773 2.402796 2.783942 24 H 5.074155 5.271273 2.163842 3.396704 3.871259 25 H 6.571308 7.249370 3.426753 3.869612 3.400056 26 H 6.538349 7.742093 3.919129 3.403549 2.158379 27 H 4.952697 6.488000 3.428387 2.154988 1.087330 28 H 2.657041 4.161361 2.167429 1.088895 2.140297 29 C 5.540835 4.278544 6.664503 7.397711 8.753470 30 H 6.552741 5.347275 7.411405 8.171337 9.489911 31 H 5.745410 4.239650 6.990767 7.819559 9.191725 32 H 5.387794 4.262619 6.956452 7.507131 8.871844 33 H 5.124978 4.043775 5.140756 6.128194 7.394886 34 H 3.602261 3.177427 4.996794 5.309618 6.635597 21 22 23 24 25 21 C 0.000000 22 C 1.394987 0.000000 23 C 2.418384 1.396951 0.000000 24 H 3.394115 2.142355 1.087523 0.000000 25 H 2.156072 1.087341 2.155769 2.459675 0.000000 26 H 1.087086 2.157561 3.405122 4.290228 2.487355 27 H 2.157347 3.399657 3.871255 4.958587 4.301072 28 H 3.393890 3.870952 3.398048 4.310796 4.958291 29 C 9.421521 8.878547 7.542834 7.331758 9.610483 30 H 10.104270 9.521494 8.205934 7.940134 10.202996 31 H 9.805186 9.179931 7.803887 7.500716 9.869638 32 H 9.679320 9.279904 7.981556 7.902179 10.092863 33 H 7.814643 7.084803 5.749903 5.392031 7.698028 34 H 7.553366 7.353447 6.178487 6.355955 8.266858 26 27 28 29 30 26 H 0.000000 27 H 2.487659 0.000000 28 H 4.289076 2.457674 0.000000 29 C 10.490584 9.404632 7.061743 0.000000 30 H 11.156486 10.151367 7.876207 1.098941 0.000000 31 H 10.888018 9.890057 7.529987 1.098866 1.760341 32 H 10.739629 9.416926 7.018845 1.095694 1.774007 33 H 8.867369 8.202333 6.094341 2.208124 2.580402 34 H 8.580915 7.102915 4.742957 2.710516 3.472226 31 32 33 34 31 H 0.000000 32 H 1.774297 0.000000 33 H 2.577833 3.108779 0.000000 34 H 3.489673 2.395975 3.056153 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3001853 0.3001909 0.2977060 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5419136150 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000353 0.000452 -0.000495 Rot= 1.000000 -0.000056 -0.000009 -0.000055 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940535105 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711479 -0.002793464 -0.000751199 2 6 -0.000969197 0.003613009 0.000994716 3 6 -0.000237272 0.002074746 0.000366017 4 1 0.000524065 -0.002930653 -0.000596859 5 6 -0.000011371 0.000005380 -0.000002574 6 1 -0.000003982 -0.000001074 0.000002864 7 1 -0.000008330 -0.000004764 0.000012547 8 1 0.000002985 -0.000009777 0.000007355 9 14 -0.000003490 0.000016199 -0.000010148 10 6 -0.000002863 -0.000018565 -0.000027676 11 1 0.000003549 0.000012043 -0.000000817 12 1 0.000003381 0.000008027 0.000004006 13 1 -0.000002539 0.000012233 0.000005161 14 6 -0.000003729 0.000013565 -0.000018470 15 1 0.000005307 0.000002364 -0.000003926 16 1 0.000005471 -0.000009639 0.000006183 17 1 0.000004659 -0.000005256 0.000003542 18 6 0.000042549 0.000005920 -0.000043578 19 6 -0.000077764 -0.000013133 -0.000025517 20 6 0.000031211 -0.000008990 0.000084911 21 6 0.000052551 0.000017011 -0.000067441 22 6 -0.000086354 -0.000009858 -0.000016461 23 6 0.000039143 -0.000008724 0.000079170 24 1 -0.000011761 0.000002979 -0.000012247 25 1 0.000006136 0.000006823 0.000004318 26 1 -0.000009716 -0.000003773 0.000012395 27 1 -0.000003209 -0.000003708 -0.000006562 28 1 0.000003520 0.000002986 0.000007532 29 6 -0.000013180 -0.000003536 -0.000013095 30 1 0.000003581 0.000003970 0.000002124 31 1 0.000005015 0.000001485 -0.000003187 32 1 0.000007490 -0.000001235 0.000002441 33 1 0.000000051 0.000011589 0.000011844 34 1 -0.000007384 0.000015820 -0.000007368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613009 RMS 0.000607296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353807 RMS 0.000283521 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.35D-07 DEPred=-4.20D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.83D-02 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00022 0.00117 0.00156 0.00252 0.00268 Eigenvalues --- 0.00309 0.01055 0.01216 0.01966 0.02021 Eigenvalues --- 0.02081 0.02136 0.02144 0.02412 0.02494 Eigenvalues --- 0.02644 0.02712 0.02739 0.02816 0.03070 Eigenvalues --- 0.03405 0.03491 0.03617 0.04262 0.04289 Eigenvalues --- 0.05057 0.05144 0.05352 0.05404 0.05437 Eigenvalues --- 0.07123 0.07139 0.08358 0.09034 0.11702 Eigenvalues --- 0.11962 0.12545 0.12779 0.13146 0.13209 Eigenvalues --- 0.14067 0.14177 0.14425 0.14456 0.14783 Eigenvalues --- 0.15306 0.15651 0.15961 0.16000 0.16016 Eigenvalues --- 0.16029 0.16101 0.16263 0.16639 0.16960 Eigenvalues --- 0.17234 0.18717 0.19043 0.19498 0.19806 Eigenvalues --- 0.19957 0.20304 0.21910 0.22044 0.23442 Eigenvalues --- 0.28558 0.32140 0.32610 0.33566 0.33741 Eigenvalues --- 0.33828 0.33887 0.33927 0.33989 0.34056 Eigenvalues --- 0.34072 0.34117 0.34203 0.34420 0.34588 Eigenvalues --- 0.34664 0.34930 0.35123 0.35126 0.35134 Eigenvalues --- 0.35156 0.35358 0.36145 0.37522 0.41424 Eigenvalues --- 0.41574 0.45494 0.45692 0.46563 0.59799 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.97020871D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.07615 -1.04220 -0.03395 Iteration 1 RMS(Cart)= 0.01622941 RMS(Int)= 0.00009052 Iteration 2 RMS(Cart)= 0.00015017 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53148 0.00000 -0.00006 0.00003 -0.00003 2.53145 R2 2.84029 0.00001 -0.00002 0.00003 0.00001 2.84030 R3 2.06231 0.00001 -0.00004 0.00003 -0.00001 2.06230 R4 2.86275 0.00002 0.00002 0.00002 0.00004 2.86279 R5 2.06404 0.00001 -0.00007 0.00006 -0.00001 2.06403 R6 2.07883 0.00000 -0.00008 0.00001 -0.00007 2.07876 R7 2.91586 0.00001 0.00020 0.00000 0.00020 2.91606 R8 3.63899 -0.00001 0.00006 0.00003 0.00010 3.63909 R9 2.07280 0.00000 0.00001 -0.00001 0.00000 2.07280 R10 2.07087 0.00000 -0.00006 0.00002 -0.00004 2.07083 R11 2.07094 0.00000 0.00000 -0.00003 -0.00003 2.07091 R12 3.57785 -0.00001 0.00010 0.00003 0.00014 3.57798 R13 3.57906 0.00000 0.00014 -0.00001 0.00012 3.57919 R14 3.58635 0.00000 0.00008 -0.00003 0.00005 3.58640 R15 2.07212 0.00001 -0.00001 -0.00001 -0.00002 2.07210 R16 2.07003 -0.00001 0.00007 -0.00005 0.00002 2.07005 R17 2.07140 0.00000 0.00003 -0.00002 0.00001 2.07141 R18 2.07177 0.00000 -0.00002 0.00001 -0.00001 2.07175 R19 2.07227 0.00000 -0.00002 -0.00002 -0.00004 2.07223 R20 2.07094 -0.00001 -0.00005 -0.00003 -0.00008 2.07086 R21 2.66224 -0.00004 -0.00007 -0.00010 -0.00017 2.66207 R22 2.65842 0.00004 0.00010 0.00011 0.00020 2.65862 R23 2.63620 0.00004 0.00010 0.00008 0.00018 2.63639 R24 2.05771 0.00000 -0.00006 -0.00005 -0.00011 2.05761 R25 2.63926 -0.00005 -0.00010 -0.00009 -0.00019 2.63907 R26 2.05476 0.00000 0.00001 0.00000 0.00001 2.05476 R27 2.63614 0.00005 0.00009 0.00008 0.00017 2.63631 R28 2.05430 0.00000 -0.00001 0.00001 0.00000 2.05430 R29 2.63986 -0.00004 -0.00010 -0.00008 -0.00018 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05512 0.00000 0.00001 0.00003 0.00004 2.05516 R32 2.07670 -0.00001 -0.00002 -0.00002 -0.00004 2.07666 R33 2.07656 0.00000 0.00000 0.00001 0.00001 2.07656 R34 2.07056 0.00000 0.00001 0.00000 0.00001 2.07057 A1 2.17747 0.00000 0.00040 -0.00011 0.00029 2.17776 A2 2.08487 -0.00001 -0.00028 0.00009 -0.00019 2.08468 A3 2.02040 0.00001 -0.00011 0.00002 -0.00009 2.02031 A4 2.21320 0.00002 -0.00066 0.00026 -0.00040 2.21280 A5 2.04704 0.00004 0.00039 -0.00018 0.00021 2.04725 A6 2.02171 -0.00001 0.00031 -0.00010 0.00021 2.02192 A7 1.87322 0.00002 0.00008 0.00012 0.00020 1.87343 A8 1.98321 -0.00025 -0.00036 0.00007 -0.00030 1.98291 A9 1.94565 0.00028 0.00017 -0.00001 0.00016 1.94580 A10 1.89040 -0.00080 0.00005 0.00006 0.00011 1.89050 A11 1.79396 0.00084 0.00047 -0.00039 0.00007 1.79403 A12 1.96424 -0.00003 -0.00030 0.00012 -0.00018 1.96405 A13 1.93696 -0.00001 -0.00009 -0.00001 -0.00010 1.93685 A14 1.94154 0.00001 0.00010 0.00003 0.00013 1.94166 A15 1.94735 0.00002 -0.00011 0.00003 -0.00008 1.94726 A16 1.88643 0.00000 0.00007 0.00003 0.00010 1.88653 A17 1.87123 -0.00001 -0.00001 -0.00005 -0.00006 1.87117 A18 1.87727 -0.00001 0.00004 -0.00003 0.00002 1.87729 A19 1.94728 0.00000 0.00007 -0.00004 0.00003 1.94731 A20 1.90550 0.00001 0.00007 0.00008 0.00015 1.90566 A21 1.88697 -0.00001 0.00018 0.00013 0.00030 1.88727 A22 1.91070 -0.00001 -0.00018 -0.00017 -0.00035 1.91035 A23 1.91094 0.00001 -0.00032 -0.00012 -0.00045 1.91049 A24 1.90182 0.00000 0.00021 0.00012 0.00033 1.90215 A25 1.93456 -0.00001 -0.00037 -0.00029 -0.00065 1.93391 A26 1.92755 0.00001 0.00010 0.00002 0.00012 1.92767 A27 1.96463 0.00001 0.00025 0.00020 0.00045 1.96508 A28 1.87631 0.00000 0.00025 0.00017 0.00042 1.87673 A29 1.87901 0.00000 -0.00007 0.00000 -0.00007 1.87894 A30 1.87843 0.00000 -0.00015 -0.00010 -0.00025 1.87818 A31 1.93509 0.00000 -0.00015 0.00006 -0.00009 1.93500 A32 1.95308 -0.00001 0.00012 0.00029 0.00041 1.95349 A33 1.93463 -0.00001 -0.00025 -0.00027 -0.00052 1.93411 A34 1.87505 0.00000 0.00014 0.00005 0.00020 1.87525 A35 1.88461 0.00000 0.00009 -0.00003 0.00006 1.88466 A36 1.87852 0.00001 0.00007 -0.00011 -0.00004 1.87847 A37 2.10432 -0.00001 0.00023 0.00025 0.00048 2.10480 A38 2.13390 0.00001 -0.00025 -0.00027 -0.00052 2.13338 A39 2.04493 0.00000 0.00001 0.00002 0.00002 2.04495 A40 2.12329 0.00000 -0.00002 -0.00002 -0.00003 2.12325 A41 2.09188 0.00000 0.00003 -0.00002 0.00001 2.09189 A42 2.06802 0.00000 -0.00001 0.00003 0.00002 2.06804 A43 2.09385 0.00000 0.00000 0.00001 0.00001 2.09386 A44 2.09393 -0.00001 -0.00007 -0.00005 -0.00012 2.09380 A45 2.09541 0.00001 0.00007 0.00004 0.00011 2.09552 A46 2.08722 0.00000 0.00002 0.00001 0.00002 2.08724 A47 2.09744 0.00001 0.00012 0.00005 0.00016 2.09760 A48 2.09853 -0.00001 -0.00013 -0.00006 -0.00019 2.09834 A49 2.09510 0.00000 -0.00001 -0.00001 -0.00002 2.09508 A50 2.09574 -0.00001 -0.00010 -0.00005 -0.00014 2.09559 A51 2.09234 0.00001 0.00011 0.00006 0.00016 2.09251 A52 2.12199 0.00000 0.00000 -0.00001 0.00000 2.12198 A53 2.09085 -0.00001 -0.00009 -0.00004 -0.00013 2.09072 A54 2.07035 0.00002 0.00009 0.00004 0.00013 2.07048 A55 1.94597 0.00000 0.00004 0.00003 0.00007 1.94604 A56 1.94556 0.00000 -0.00016 0.00002 -0.00014 1.94542 A57 1.94484 -0.00001 0.00012 -0.00008 0.00004 1.94488 A58 1.85777 0.00000 0.00008 0.00000 0.00008 1.85785 A59 1.88265 0.00000 -0.00001 0.00003 0.00003 1.88267 A60 1.88319 0.00000 -0.00008 0.00000 -0.00007 1.88312 D1 3.12616 0.00060 0.00027 -0.00025 0.00001 3.12618 D2 0.04050 -0.00060 -0.00063 0.00032 -0.00031 0.04019 D3 -0.04927 0.00061 0.00052 -0.00011 0.00041 -0.04886 D4 -3.13493 -0.00059 -0.00037 0.00045 0.00008 -3.13484 D5 2.06888 0.00000 0.00049 0.00006 0.00055 2.06943 D6 -2.14078 0.00000 0.00051 0.00009 0.00060 -2.14019 D7 -0.03575 0.00000 0.00039 0.00005 0.00044 -0.03531 D8 -1.04000 0.00000 0.00024 -0.00008 0.00017 -1.03983 D9 1.03352 0.00000 0.00026 -0.00005 0.00022 1.03374 D10 3.13856 0.00000 0.00014 -0.00008 0.00006 3.13862 D11 3.05432 -0.00235 0.00000 0.00000 0.00000 3.05432 D12 0.96484 -0.00122 0.00010 -0.00020 -0.00009 0.96474 D13 -1.27702 -0.00121 0.00068 -0.00040 0.00028 -1.27674 D14 -0.14250 -0.00117 0.00088 -0.00056 0.00032 -0.14218 D15 -2.23198 -0.00004 0.00099 -0.00076 0.00023 -2.23176 D16 1.80935 -0.00003 0.00156 -0.00097 0.00060 1.80994 D17 0.98425 -0.00027 0.00004 0.00143 0.00147 0.98572 D18 3.08528 -0.00027 0.00014 0.00148 0.00162 3.08690 D19 -1.10145 -0.00027 0.00019 0.00148 0.00167 -1.09978 D20 -1.09546 0.00040 0.00013 0.00120 0.00133 -1.09413 D21 1.00558 0.00040 0.00023 0.00125 0.00147 1.00705 D22 3.10203 0.00040 0.00027 0.00125 0.00152 3.10356 D23 -3.06664 -0.00012 -0.00030 0.00158 0.00127 -3.06537 D24 -0.96561 -0.00012 -0.00021 0.00162 0.00142 -0.96419 D25 1.13085 -0.00012 -0.00016 0.00163 0.00147 1.13232 D26 1.20970 -0.00024 -0.00141 -0.00021 -0.00162 1.20807 D27 -0.90452 -0.00024 -0.00127 -0.00004 -0.00130 -0.90582 D28 -2.97123 -0.00024 -0.00165 -0.00030 -0.00196 -2.97319 D29 -3.07201 0.00036 -0.00099 -0.00029 -0.00128 -3.07329 D30 1.09696 0.00036 -0.00085 -0.00011 -0.00096 1.09600 D31 -0.96975 0.00036 -0.00124 -0.00038 -0.00162 -0.97137 D32 -1.04224 -0.00012 -0.00080 -0.00039 -0.00120 -1.04343 D33 3.12673 -0.00011 -0.00066 -0.00022 -0.00088 3.12585 D34 1.06002 -0.00012 -0.00105 -0.00048 -0.00153 1.05849 D35 3.10215 0.00000 -0.00202 -0.00213 -0.00415 3.09799 D36 -1.10346 -0.00001 -0.00189 -0.00208 -0.00397 -1.10743 D37 0.99651 0.00000 -0.00184 -0.00206 -0.00391 0.99260 D38 -1.06985 0.00000 -0.00201 -0.00216 -0.00418 -1.07403 D39 1.00772 0.00000 -0.00188 -0.00212 -0.00400 1.00373 D40 3.10769 0.00001 -0.00184 -0.00210 -0.00393 3.10376 D41 1.01400 0.00001 -0.00207 -0.00219 -0.00426 1.00974 D42 3.09158 0.00000 -0.00193 -0.00214 -0.00408 3.08750 D43 -1.09164 0.00001 -0.00189 -0.00212 -0.00401 -1.09565 D44 -3.14053 0.00000 0.00032 0.00036 0.00069 -3.13985 D45 -1.04743 0.00000 0.00048 0.00067 0.00115 -1.04628 D46 1.04975 0.00000 0.00048 0.00054 0.00102 1.05077 D47 1.00632 0.00000 0.00032 0.00046 0.00078 1.00710 D48 3.09942 0.00000 0.00047 0.00077 0.00124 3.10066 D49 -1.08657 0.00000 0.00047 0.00064 0.00111 -1.08547 D50 -1.08313 0.00000 0.00069 0.00064 0.00133 -1.08180 D51 1.00997 0.00000 0.00085 0.00095 0.00179 1.01176 D52 3.10715 0.00000 0.00085 0.00081 0.00166 3.10881 D53 1.16441 0.00001 0.01202 0.01254 0.02456 1.18897 D54 -1.96761 0.00001 0.01317 0.01319 0.02636 -1.94124 D55 -2.99396 0.00001 0.01201 0.01250 0.02452 -2.96944 D56 0.15721 0.00000 0.01316 0.01316 0.02632 0.18353 D57 -0.90465 0.00000 0.01172 0.01230 0.02402 -0.88063 D58 2.24652 0.00000 0.01287 0.01295 0.02582 2.27235 D59 -3.13209 0.00000 0.00129 0.00090 0.00220 -3.12989 D60 0.01274 0.00000 0.00127 0.00129 0.00256 0.01530 D61 0.00040 0.00000 0.00020 0.00028 0.00048 0.00088 D62 -3.13796 0.00000 0.00017 0.00067 0.00085 -3.13712 D63 3.13250 0.00000 -0.00124 -0.00092 -0.00216 3.13034 D64 -0.01147 0.00000 -0.00131 -0.00108 -0.00239 -0.01385 D65 0.00018 0.00000 -0.00013 -0.00029 -0.00042 -0.00024 D66 3.13940 0.00000 -0.00020 -0.00045 -0.00065 3.13875 D67 -0.00090 0.00000 -0.00013 -0.00009 -0.00021 -0.00112 D68 -3.14009 0.00000 -0.00006 0.00009 0.00003 -3.14006 D69 3.13750 0.00000 -0.00011 -0.00047 -0.00058 3.13692 D70 -0.00169 0.00000 -0.00004 -0.00029 -0.00033 -0.00202 D71 0.00081 0.00000 -0.00001 -0.00012 -0.00013 0.00068 D72 -3.14011 0.00000 0.00001 0.00009 0.00010 -3.14000 D73 3.14000 0.00000 -0.00008 -0.00029 -0.00038 3.13962 D74 -0.00092 0.00000 -0.00006 -0.00009 -0.00014 -0.00106 D75 -0.00024 0.00000 0.00008 0.00011 0.00019 -0.00005 D76 -3.14073 0.00000 0.00009 0.00025 0.00033 -3.14040 D77 3.14068 0.00000 0.00005 -0.00009 -0.00004 3.14063 D78 0.00019 0.00000 0.00006 0.00004 0.00010 0.00029 D79 -0.00026 0.00000 -0.00001 0.00010 0.00009 -0.00017 D80 -3.13950 0.00000 0.00006 0.00025 0.00032 -3.13918 D81 3.14023 0.00000 -0.00001 -0.00004 -0.00005 3.14018 D82 0.00099 0.00000 0.00005 0.00012 0.00017 0.00117 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.084073 0.001800 NO RMS Displacement 0.016230 0.001200 NO Predicted change in Energy=-5.229725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647997 -0.093986 0.768688 2 6 0 0.650164 0.236317 0.755679 3 6 0 1.613345 0.175817 1.923419 4 1 0 2.611915 0.429937 1.538256 5 6 0 1.689872 -1.213711 2.590166 6 1 0 1.959853 -1.985623 1.859139 7 1 0 2.436337 -1.228761 3.392302 8 1 0 0.728119 -1.503999 3.028018 9 14 0 1.274116 1.585008 3.191297 10 6 0 -0.363155 1.320423 4.104672 11 1 0 -0.522426 2.105115 4.853816 12 1 0 -1.203395 1.358822 3.402910 13 1 0 -0.406037 0.354375 4.620850 14 6 0 1.226857 3.244498 2.279606 15 1 0 1.036696 4.068252 2.977601 16 1 0 2.173423 3.458246 1.768914 17 1 0 0.433194 3.251255 1.523996 18 6 0 2.700077 1.608841 4.443442 19 6 0 3.995619 1.995145 4.047466 20 6 0 5.062688 2.007477 4.946109 21 6 0 4.859384 1.631781 6.275708 22 6 0 3.586350 1.245107 6.695350 23 6 0 2.524092 1.235127 5.788314 24 1 0 1.540888 0.931898 6.140613 25 1 0 3.419046 0.952159 7.729033 26 1 0 5.688058 1.641524 6.979244 27 1 0 6.051320 2.311968 4.611169 28 1 0 4.180318 2.296851 3.017695 29 6 0 -1.568833 0.001651 -0.415365 30 1 0 -1.972769 -0.982203 -0.691943 31 1 0 -2.434134 0.644142 -0.200947 32 1 0 -1.053697 0.411870 -1.291101 33 1 0 -1.091072 -0.492234 1.683054 34 1 0 1.055657 0.637541 -0.175760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339586 0.000000 3 C 2.553403 1.514925 0.000000 4 H 3.390244 2.120940 1.100032 0.000000 5 C 3.168153 2.559085 1.543112 2.158300 0.000000 6 H 3.401214 2.805339 2.189982 2.522515 1.096877 7 H 4.205256 3.505517 2.192662 2.493911 1.095837 8 H 2.997733 2.863268 2.196712 3.083535 1.095879 9 Si 3.518888 2.853159 1.925723 2.420008 2.892584 10 C 3.634622 3.663039 3.158250 4.028710 3.595898 11 H 4.641130 4.654256 4.107425 4.860376 4.586173 12 H 3.059125 3.421042 3.394470 4.346994 3.955942 13 H 3.885707 4.008621 3.374303 4.314641 3.312915 14 C 4.116239 3.421123 3.113366 3.223312 4.492935 15 H 5.004169 4.446355 4.073681 4.217862 5.336280 16 H 4.645343 3.705103 3.333452 3.068571 4.768171 17 H 3.595845 3.118852 3.318225 3.564669 4.759399 18 C 5.254811 4.436842 3.095975 3.136510 3.524479 19 C 6.056238 5.012126 3.673794 3.265065 4.211526 20 C 7.380983 6.337751 4.938582 4.484237 5.225171 21 C 7.977267 7.080648 5.621301 5.379498 5.632571 22 C 7.405955 6.702129 5.273277 5.311275 5.147325 23 C 6.084845 5.462293 4.109624 4.326550 4.113500 24 H 5.890775 5.502248 4.285048 4.751921 4.151086 25 H 8.129062 7.537028 6.129307 6.264973 5.838578 26 H 9.040386 8.129437 6.656797 6.366706 6.588009 27 H 8.089135 6.953101 5.610950 4.981399 5.961300 28 H 5.838386 4.671670 3.505078 2.852015 4.325407 29 C 1.503020 2.519992 3.953038 4.634514 4.596681 30 H 2.162728 3.234219 4.587085 5.290298 4.923492 31 H 2.162247 3.254896 4.595036 5.341659 5.315012 32 H 2.159447 2.668945 4.183536 4.630583 5.023337 33 H 1.091321 2.103024 2.796058 3.818832 3.012811 34 H 2.080757 1.092238 2.220531 2.324412 3.388172 6 7 8 9 10 6 H 0.000000 7 H 1.774956 0.000000 8 H 1.765052 1.768182 0.000000 9 Si 3.872246 3.050976 3.141136 0.000000 10 C 4.622632 3.852657 3.213631 1.893387 0.000000 11 H 5.644816 4.690952 4.233569 2.502407 1.096506 12 H 4.855377 4.465798 3.473764 2.496798 1.095421 13 H 4.324358 3.477749 2.697587 2.526062 1.096141 14 C 5.297948 4.765604 4.832917 1.894023 3.092099 15 H 6.225157 5.494480 5.581017 2.503705 3.283358 16 H 5.448804 4.967146 5.319598 2.518124 4.057128 17 H 5.465153 5.251065 4.996149 2.502683 3.319966 18 C 4.488511 3.037505 3.947381 1.897842 3.095375 19 C 4.977915 3.640627 4.894879 2.882329 4.411059 20 C 5.924679 4.448063 5.898985 4.196561 5.533520 21 C 6.403045 4.729470 6.119474 4.729686 5.664386 22 C 6.039209 4.284002 5.401517 4.211929 4.723968 23 C 5.111753 3.437923 4.283406 2.903335 3.343370 24 H 5.197931 3.608808 4.035150 3.032521 2.814496 25 H 6.724245 4.952713 5.947549 5.058880 5.251348 26 H 7.298711 5.628354 7.078665 5.816754 6.706971 27 H 6.540876 5.204853 6.738282 5.036485 6.510391 28 H 4.961078 3.951168 5.134612 2.997143 4.772639 29 C 4.644809 5.661593 4.404527 4.857714 4.860407 30 H 4.793786 6.015153 4.626573 5.675595 5.558818 31 H 5.519669 6.335668 5.004056 5.113088 4.825419 32 H 4.975285 6.066817 5.049773 5.185253 5.515132 33 H 3.401376 3.988310 2.478317 3.490536 3.111241 34 H 3.440839 4.256809 3.867514 3.504639 4.560861 11 12 13 14 15 11 H 0.000000 12 H 1.767993 0.000000 13 H 1.770003 1.768635 0.000000 14 C 3.314324 3.274708 4.062090 0.000000 15 H 3.131287 3.541173 4.309829 1.096325 0.000000 16 H 4.314532 4.298887 4.941777 1.096577 1.767818 17 H 3.648910 3.128904 4.322814 1.095853 1.773320 18 C 3.286217 4.047507 3.354565 3.086737 3.311228 19 C 4.590755 5.277320 4.732385 3.514578 3.767972 20 C 5.586730 6.485832 5.722368 4.832604 4.932589 21 C 5.586565 6.714519 5.665244 5.636040 5.605966 22 C 4.583983 5.813325 4.586513 5.391064 5.319073 23 C 3.303247 4.427145 3.274806 4.246343 4.258997 24 H 2.699916 3.899791 2.536480 4.511553 4.482808 25 H 5.013120 6.344105 4.964817 6.305296 6.161309 26 H 6.580461 7.769312 6.660088 6.675211 6.598282 27 H 6.581474 7.416149 6.747571 5.438864 5.558734 28 H 5.052118 5.478380 5.232396 3.188376 3.608577 29 C 5.769211 4.068745 5.180730 5.059131 5.902393 30 H 6.510797 4.779138 5.697969 6.077229 6.930334 31 H 5.598187 3.874697 5.238976 5.130093 5.820168 32 H 6.396040 4.790915 5.947598 5.096533 5.996723 33 H 4.138032 2.529215 3.133155 4.437548 5.196275 34 H 5.471815 4.293069 5.022369 3.585298 4.659809 16 17 18 19 20 16 H 0.000000 17 H 1.769528 0.000000 18 C 3.294050 4.044682 0.000000 19 C 3.263872 4.542751 1.408708 0.000000 20 C 4.532896 5.889827 2.448165 1.395115 0.000000 21 C 5.555318 6.692729 2.832019 2.417268 1.396536 22 C 5.582483 6.380433 2.447216 2.782327 2.412597 23 C 4.606605 5.159558 1.406881 2.402826 2.783936 24 H 5.088643 5.283896 2.163876 3.396684 3.871276 25 H 6.584456 7.259726 3.426842 3.869649 3.399988 26 H 6.542222 7.743679 3.919105 3.403633 2.158390 27 H 4.942716 6.478907 3.428315 2.155004 1.087333 28 H 2.633613 4.145233 2.167308 1.088838 2.140350 29 C 5.542888 4.281257 6.664433 7.406350 8.760469 30 H 6.554717 5.349879 7.410883 8.182191 9.498604 31 H 5.747096 4.241938 6.990073 7.824062 9.195282 32 H 5.390584 4.265879 6.957625 7.516824 8.880254 33 H 5.125484 4.045045 5.138781 6.136116 7.400327 34 H 3.603822 3.179329 4.998457 5.321852 6.645793 21 22 23 24 25 21 C 0.000000 22 C 1.395075 0.000000 23 C 2.418362 1.396855 0.000000 24 H 3.394186 2.142369 1.087544 0.000000 25 H 2.156064 1.087340 2.155783 2.459870 0.000000 26 H 1.087087 2.157527 3.405019 4.290208 2.487131 27 H 2.157326 3.399718 3.871252 4.958607 4.301049 28 H 3.393833 3.870931 3.398039 4.310719 4.958269 29 C 9.420710 8.870420 7.533866 7.315503 9.597584 30 H 10.102445 9.509827 8.193415 7.917916 10.184609 31 H 9.803974 9.174219 7.797726 7.489926 9.860992 32 H 9.680357 9.274034 7.974738 7.888769 10.082665 33 H 7.811008 7.072463 5.736405 5.368910 7.679928 34 H 7.555018 7.347496 6.171191 6.341819 8.256533 26 27 28 29 30 26 H 0.000000 27 H 2.487817 0.000000 28 H 4.289126 2.457649 0.000000 29 C 10.489609 9.416493 7.078600 0.000000 30 H 11.154341 10.166639 7.897726 1.098921 0.000000 31 H 10.886685 9.896516 7.539368 1.098870 1.760379 32 H 10.740666 9.430186 7.036602 1.095700 1.774013 33 H 8.863360 8.212865 6.111285 2.208062 2.580324 34 H 8.582611 7.118640 4.766022 2.711036 3.472949 31 32 33 34 31 H 0.000000 32 H 1.774258 0.000000 33 H 2.577717 3.108761 0.000000 34 H 3.489888 2.396723 3.056145 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996790 0.3001923 0.2977962 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5520563914 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000314 0.000462 -0.000632 Rot= 1.000000 -0.000099 -0.000051 -0.000124 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940535886 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666291 -0.002780239 -0.000738307 2 6 -0.000956860 0.003599802 0.000987615 3 6 -0.000261175 0.002032722 0.000380089 4 1 0.000533887 -0.002928744 -0.000581789 5 6 -0.000001906 0.000042242 -0.000042799 6 1 -0.000000909 -0.000002346 0.000010174 7 1 0.000003681 -0.000002041 0.000017589 8 1 0.000000469 -0.000011468 0.000008405 9 14 -0.000003131 0.000025917 -0.000016936 10 6 -0.000005503 -0.000025311 -0.000035688 11 1 -0.000004574 0.000012070 0.000000400 12 1 0.000004373 0.000009608 0.000011732 13 1 -0.000001099 0.000014572 -0.000000198 14 6 0.000023483 -0.000039605 0.000050422 15 1 -0.000000074 0.000011189 -0.000014679 16 1 -0.000003832 0.000004161 -0.000013708 17 1 0.000002264 0.000006653 -0.000016564 18 6 0.000030006 0.000006089 -0.000035973 19 6 -0.000022694 -0.000015130 0.000001227 20 6 0.000006401 0.000003258 0.000026815 21 6 0.000012875 0.000000368 -0.000020681 22 6 -0.000026159 -0.000004434 -0.000000916 23 6 0.000009550 -0.000000421 0.000025500 24 1 -0.000006405 0.000002849 0.000003507 25 1 -0.000005787 0.000005058 0.000001265 26 1 0.000000082 0.000000580 0.000001838 27 1 -0.000000307 -0.000005587 0.000002967 28 1 -0.000007059 0.000006496 0.000000545 29 6 0.000011567 0.000027467 -0.000013495 30 1 0.000000564 -0.000003551 0.000002951 31 1 -0.000001503 -0.000006962 -0.000007569 32 1 0.000009626 -0.000005880 0.000003693 33 1 0.000000735 0.000003236 0.000007348 34 1 -0.000006876 0.000017382 -0.000004779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599802 RMS 0.000603382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343943 RMS 0.000282380 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.81D-07 DEPred=-5.23D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 6.38D-02 DXMaxT set to 6.82D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00010 0.00117 0.00153 0.00252 0.00270 Eigenvalues --- 0.00309 0.01010 0.01215 0.01956 0.02014 Eigenvalues --- 0.02080 0.02136 0.02144 0.02411 0.02494 Eigenvalues --- 0.02643 0.02730 0.02762 0.02824 0.03065 Eigenvalues --- 0.03417 0.03488 0.03618 0.04268 0.04307 Eigenvalues --- 0.05054 0.05134 0.05365 0.05407 0.05439 Eigenvalues --- 0.07133 0.07139 0.08411 0.09131 0.11700 Eigenvalues --- 0.11940 0.12584 0.12788 0.13145 0.13623 Eigenvalues --- 0.14058 0.14174 0.14420 0.14455 0.14802 Eigenvalues --- 0.15280 0.15792 0.15962 0.16005 0.16019 Eigenvalues --- 0.16037 0.16242 0.16263 0.16664 0.16997 Eigenvalues --- 0.17258 0.18725 0.19119 0.19500 0.19806 Eigenvalues --- 0.20019 0.21874 0.22042 0.22974 0.23443 Eigenvalues --- 0.29843 0.32143 0.32886 0.33573 0.33753 Eigenvalues --- 0.33840 0.33905 0.33927 0.33989 0.34069 Eigenvalues --- 0.34085 0.34192 0.34277 0.34420 0.34620 Eigenvalues --- 0.34844 0.34954 0.35123 0.35129 0.35138 Eigenvalues --- 0.35156 0.35995 0.36329 0.37231 0.41426 Eigenvalues --- 0.41737 0.45531 0.45700 0.46560 0.60086 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is 9.64D-05 Eigenvector: D54 D56 D58 D53 D55 1 0.41106 0.41098 0.40408 0.38356 0.38348 D57 D41 D38 D43 D42 1 0.37658 -0.07325 -0.07132 -0.07050 -0.06993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.95746229D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.55260 -2.04832 0.43959 0.05613 Iteration 1 RMS(Cart)= 0.02778590 RMS(Int)= 0.00026839 Iteration 2 RMS(Cart)= 0.00044646 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53145 0.00002 -0.00001 0.00001 0.00000 2.53145 R2 2.84030 0.00000 0.00003 -0.00001 0.00001 2.84031 R3 2.06230 0.00001 0.00001 -0.00002 -0.00001 2.06229 R4 2.86279 0.00003 0.00006 -0.00004 0.00002 2.86282 R5 2.06403 0.00001 0.00002 -0.00002 0.00000 2.06403 R6 2.07876 0.00001 -0.00008 0.00003 -0.00006 2.07870 R7 2.91606 -0.00003 0.00023 -0.00023 0.00000 2.91606 R8 3.63909 -0.00001 0.00011 0.00009 0.00020 3.63929 R9 2.07280 0.00000 -0.00001 0.00000 0.00000 2.07279 R10 2.07083 0.00002 -0.00003 0.00003 0.00001 2.07084 R11 2.07091 0.00000 -0.00005 0.00003 -0.00002 2.07089 R12 3.57798 0.00000 0.00016 0.00009 0.00025 3.57823 R13 3.57919 -0.00002 0.00013 -0.00017 -0.00005 3.57914 R14 3.58640 0.00000 0.00003 0.00001 0.00003 3.58644 R15 2.07210 0.00001 -0.00003 0.00001 -0.00002 2.07208 R16 2.07005 -0.00001 0.00000 0.00001 0.00001 2.07005 R17 2.07141 -0.00001 0.00000 -0.00002 -0.00003 2.07138 R18 2.07175 0.00000 -0.00001 -0.00001 -0.00002 2.07173 R19 2.07223 0.00000 -0.00005 0.00001 -0.00004 2.07219 R20 2.07086 0.00001 -0.00010 0.00004 -0.00006 2.07080 R21 2.66207 -0.00002 -0.00024 0.00001 -0.00023 2.66185 R22 2.65862 0.00002 0.00027 0.00001 0.00028 2.65890 R23 2.63639 0.00001 0.00024 -0.00004 0.00020 2.63659 R24 2.05761 0.00000 -0.00014 -0.00002 -0.00016 2.05744 R25 2.63907 -0.00002 -0.00025 0.00002 -0.00023 2.63884 R26 2.05476 0.00000 0.00001 0.00000 0.00000 2.05477 R27 2.63631 0.00002 0.00022 -0.00002 0.00019 2.63650 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63967 -0.00001 -0.00023 0.00003 -0.00020 2.63947 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05516 0.00000 0.00006 0.00002 0.00008 2.05524 R32 2.07666 0.00000 -0.00005 0.00003 -0.00002 2.07664 R33 2.07656 0.00000 0.00002 -0.00001 0.00000 2.07657 R34 2.07057 0.00000 0.00001 -0.00001 0.00000 2.07057 A1 2.17776 -0.00004 0.00024 -0.00015 0.00009 2.17784 A2 2.08468 0.00001 -0.00014 -0.00003 -0.00016 2.08451 A3 2.02031 0.00002 -0.00008 0.00017 0.00008 2.02039 A4 2.21280 0.00008 -0.00029 0.00011 -0.00018 2.21262 A5 2.04725 0.00001 0.00011 -0.00003 0.00008 2.04732 A6 2.02192 -0.00004 0.00018 -0.00009 0.00009 2.02201 A7 1.87343 0.00002 0.00028 -0.00006 0.00022 1.87364 A8 1.98291 -0.00022 -0.00025 0.00017 -0.00008 1.98284 A9 1.94580 0.00026 0.00011 -0.00016 -0.00006 1.94575 A10 1.89050 -0.00081 0.00012 -0.00003 0.00009 1.89059 A11 1.79403 0.00084 -0.00006 -0.00003 -0.00008 1.79395 A12 1.96405 -0.00002 -0.00015 0.00008 -0.00007 1.96399 A13 1.93685 0.00000 -0.00012 0.00007 -0.00006 1.93680 A14 1.94166 0.00000 0.00014 0.00000 0.00013 1.94179 A15 1.94726 0.00002 -0.00004 0.00003 -0.00001 1.94726 A16 1.88653 0.00000 0.00012 -0.00005 0.00007 1.88660 A17 1.87117 -0.00001 -0.00009 -0.00005 -0.00013 1.87104 A18 1.87729 -0.00001 0.00000 -0.00001 -0.00001 1.87728 A19 1.94731 -0.00001 -0.00007 -0.00011 -0.00018 1.94713 A20 1.90566 0.00001 0.00022 -0.00002 0.00020 1.90586 A21 1.88727 0.00000 0.00041 0.00013 0.00055 1.88782 A22 1.91035 0.00000 -0.00045 -0.00004 -0.00049 1.90986 A23 1.91049 0.00002 -0.00050 0.00014 -0.00036 1.91013 A24 1.90215 -0.00001 0.00042 -0.00011 0.00030 1.90246 A25 1.93391 0.00000 -0.00081 -0.00014 -0.00095 1.93296 A26 1.92767 0.00001 0.00011 0.00005 0.00015 1.92782 A27 1.96508 0.00000 0.00058 0.00015 0.00072 1.96581 A28 1.87673 -0.00001 0.00054 0.00009 0.00063 1.87736 A29 1.87894 0.00000 -0.00008 -0.00004 -0.00012 1.87882 A30 1.87818 0.00000 -0.00032 -0.00011 -0.00043 1.87775 A31 1.93500 0.00002 -0.00007 0.00022 0.00015 1.93515 A32 1.95349 0.00001 0.00058 0.00035 0.00093 1.95442 A33 1.93411 0.00000 -0.00069 -0.00010 -0.00079 1.93332 A34 1.87525 -0.00001 0.00023 0.00003 0.00026 1.87551 A35 1.88466 -0.00001 0.00005 -0.00013 -0.00008 1.88458 A36 1.87847 -0.00002 -0.00009 -0.00040 -0.00049 1.87799 A37 2.10480 -0.00001 0.00063 0.00004 0.00068 2.10548 A38 2.13338 0.00001 -0.00068 -0.00005 -0.00073 2.13264 A39 2.04495 0.00000 0.00003 0.00000 0.00003 2.04498 A40 2.12325 0.00000 -0.00004 -0.00001 -0.00005 2.12320 A41 2.09189 -0.00001 0.00000 -0.00013 -0.00013 2.09177 A42 2.06804 0.00001 0.00004 0.00013 0.00017 2.06821 A43 2.09386 0.00000 0.00002 0.00001 0.00003 2.09389 A44 2.09380 0.00000 -0.00016 0.00006 -0.00009 2.09371 A45 2.09552 0.00000 0.00014 -0.00007 0.00006 2.09558 A46 2.08724 0.00000 0.00003 0.00002 0.00004 2.08728 A47 2.09760 0.00000 0.00020 -0.00009 0.00012 2.09772 A48 2.09834 0.00000 -0.00023 0.00007 -0.00016 2.09819 A49 2.09508 0.00000 -0.00003 -0.00002 -0.00005 2.09503 A50 2.09559 0.00000 -0.00018 0.00009 -0.00010 2.09550 A51 2.09251 0.00000 0.00021 -0.00006 0.00015 2.09265 A52 2.12198 0.00000 -0.00001 0.00001 0.00000 2.12198 A53 2.09072 0.00000 -0.00017 0.00010 -0.00006 2.09066 A54 2.07048 0.00000 0.00017 -0.00011 0.00006 2.07054 A55 1.94604 -0.00001 0.00009 -0.00006 0.00003 1.94607 A56 1.94542 0.00001 -0.00013 0.00011 -0.00002 1.94540 A57 1.94488 -0.00001 -0.00001 -0.00002 -0.00003 1.94485 A58 1.85785 0.00000 0.00008 -0.00007 0.00002 1.85786 A59 1.88267 0.00001 0.00005 -0.00002 0.00002 1.88270 A60 1.88312 0.00000 -0.00007 0.00006 -0.00002 1.88310 D1 3.12618 0.00060 -0.00011 -0.00006 -0.00017 3.12601 D2 0.04019 -0.00059 -0.00010 0.00017 0.00008 0.04027 D3 -0.04886 0.00060 0.00045 -0.00049 -0.00004 -0.04889 D4 -3.13484 -0.00059 0.00046 -0.00026 0.00021 -3.13463 D5 2.06943 0.00000 0.00064 -0.00034 0.00031 2.06973 D6 -2.14019 0.00000 0.00072 -0.00039 0.00033 -2.13986 D7 -0.03531 0.00000 0.00053 -0.00025 0.00028 -0.03503 D8 -1.03983 0.00000 0.00010 0.00008 0.00018 -1.03965 D9 1.03374 0.00000 0.00018 0.00003 0.00021 1.03395 D10 3.13862 0.00000 -0.00001 0.00017 0.00016 3.13877 D11 3.05432 -0.00234 0.00000 0.00000 0.00000 3.05432 D12 0.96474 -0.00121 -0.00018 -0.00003 -0.00021 0.96453 D13 -1.27674 -0.00121 0.00014 -0.00015 -0.00001 -1.27675 D14 -0.14218 -0.00117 -0.00001 -0.00023 -0.00024 -0.14242 D15 -2.23176 -0.00003 -0.00019 -0.00026 -0.00045 -2.23221 D16 1.80994 -0.00004 0.00013 -0.00037 -0.00025 1.80970 D17 0.98572 -0.00027 0.00233 0.00056 0.00289 0.98861 D18 3.08690 -0.00027 0.00249 0.00053 0.00303 3.08993 D19 -1.09978 -0.00027 0.00255 0.00055 0.00310 -1.09668 D20 -1.09413 0.00040 0.00206 0.00054 0.00260 -1.09153 D21 1.00705 0.00040 0.00222 0.00052 0.00274 1.00979 D22 3.10356 0.00040 0.00228 0.00053 0.00281 3.10637 D23 -3.06537 -0.00012 0.00214 0.00055 0.00269 -3.06268 D24 -0.96419 -0.00012 0.00230 0.00053 0.00282 -0.96137 D25 1.13232 -0.00012 0.00236 0.00054 0.00290 1.13521 D26 1.20807 -0.00023 -0.00162 0.00009 -0.00153 1.20654 D27 -0.90582 -0.00023 -0.00116 0.00022 -0.00094 -0.90676 D28 -2.97319 -0.00022 -0.00202 0.00029 -0.00173 -2.97493 D29 -3.07329 0.00036 -0.00128 -0.00007 -0.00135 -3.07464 D30 1.09600 0.00036 -0.00082 0.00006 -0.00076 1.09524 D31 -0.97137 0.00037 -0.00168 0.00013 -0.00155 -0.97292 D32 -1.04343 -0.00013 -0.00125 -0.00008 -0.00133 -1.04476 D33 3.12585 -0.00013 -0.00078 0.00005 -0.00073 3.12512 D34 1.05849 -0.00012 -0.00165 0.00012 -0.00152 1.05696 D35 3.09799 0.00000 -0.00506 -0.00141 -0.00647 3.09152 D36 -1.10743 -0.00001 -0.00484 -0.00135 -0.00619 -1.11363 D37 0.99260 0.00000 -0.00479 -0.00136 -0.00615 0.98645 D38 -1.07403 0.00000 -0.00513 -0.00153 -0.00666 -1.08069 D39 1.00373 0.00000 -0.00492 -0.00147 -0.00638 0.99734 D40 3.10376 0.00001 -0.00486 -0.00148 -0.00634 3.09742 D41 1.00974 0.00000 -0.00520 -0.00160 -0.00680 1.00294 D42 3.08750 0.00000 -0.00498 -0.00154 -0.00653 3.08097 D43 -1.09565 0.00000 -0.00493 -0.00155 -0.00648 -1.10213 D44 -3.13985 0.00000 0.00089 0.00075 0.00164 -3.13821 D45 -1.04628 0.00000 0.00153 0.00118 0.00270 -1.04358 D46 1.05077 0.00000 0.00133 0.00083 0.00216 1.05293 D47 1.00710 0.00000 0.00112 0.00092 0.00204 1.00914 D48 3.10066 0.00001 0.00176 0.00134 0.00310 3.10377 D49 -1.08547 0.00000 0.00156 0.00100 0.00256 -1.08290 D50 -1.08180 -0.00001 0.00175 0.00084 0.00259 -1.07921 D51 1.01176 0.00000 0.00239 0.00126 0.00365 1.01541 D52 3.10881 -0.00001 0.00219 0.00092 0.00311 3.11193 D53 1.18897 0.00001 0.03221 0.01039 0.04260 1.23157 D54 -1.94124 0.00001 0.03441 0.01113 0.04554 -1.89571 D55 -2.96944 0.00000 0.03207 0.01043 0.04250 -2.92694 D56 0.18353 0.00000 0.03427 0.01117 0.04544 0.22897 D57 -0.88063 0.00001 0.03147 0.01040 0.04187 -0.83876 D58 2.27235 0.00000 0.03367 0.01114 0.04481 2.31715 D59 -3.12989 0.00000 0.00275 0.00093 0.00369 -3.12620 D60 0.01530 0.00000 0.00334 0.00117 0.00452 0.01981 D61 0.00088 0.00000 0.00065 0.00024 0.00089 0.00177 D62 -3.13712 0.00001 0.00124 0.00047 0.00172 -3.13540 D63 3.13034 0.00000 -0.00272 -0.00096 -0.00368 3.12667 D64 -0.01385 0.00000 -0.00305 -0.00112 -0.00416 -0.01801 D65 -0.00024 0.00000 -0.00059 -0.00025 -0.00084 -0.00108 D66 3.13875 0.00000 -0.00092 -0.00041 -0.00132 3.13743 D67 -0.00112 0.00000 -0.00027 -0.00003 -0.00030 -0.00142 D68 -3.14006 0.00000 0.00008 -0.00004 0.00004 -3.14002 D69 3.13692 0.00000 -0.00085 -0.00027 -0.00112 3.13580 D70 -0.00202 0.00000 -0.00050 -0.00028 -0.00078 -0.00280 D71 0.00068 0.00000 -0.00020 -0.00017 -0.00036 0.00032 D72 -3.14000 0.00000 0.00016 -0.00002 0.00014 -3.13987 D73 3.13962 0.00000 -0.00055 -0.00016 -0.00071 3.13891 D74 -0.00106 0.00000 -0.00020 -0.00001 -0.00021 -0.00127 D75 -0.00005 0.00000 0.00026 0.00015 0.00041 0.00036 D76 -3.14040 0.00000 0.00048 0.00026 0.00075 -3.13965 D77 3.14063 0.00000 -0.00010 0.00001 -0.00009 3.14054 D78 0.00029 0.00000 0.00013 0.00012 0.00025 0.00053 D79 -0.00017 0.00000 0.00014 0.00006 0.00021 0.00004 D80 -3.13918 0.00000 0.00047 0.00021 0.00069 -3.13850 D81 3.14018 0.00000 -0.00008 -0.00005 -0.00013 3.14005 D82 0.00117 0.00000 0.00025 0.00010 0.00035 0.00152 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.143518 0.001800 NO RMS Displacement 0.027798 0.001200 NO Predicted change in Energy=-4.742407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651623 -0.096273 0.774095 2 6 0 0.648211 0.227306 0.759137 3 6 0 1.610741 0.169404 1.927563 4 1 0 2.610781 0.415851 1.541313 5 6 0 1.679618 -1.216116 2.603420 6 1 0 1.948543 -1.993760 1.878103 7 1 0 2.423559 -1.229169 3.407937 8 1 0 0.715363 -1.499730 3.040115 9 14 0 1.278316 1.588619 3.186194 10 6 0 -0.362032 1.339477 4.098663 11 1 0 -0.513732 2.126430 4.846993 12 1 0 -1.201502 1.384844 3.396388 13 1 0 -0.414676 0.374475 4.615865 14 6 0 1.241446 3.242696 2.264294 15 1 0 1.056969 4.072065 2.957129 16 1 0 2.188392 3.447496 1.750689 17 1 0 0.446966 3.249336 1.509589 18 6 0 2.701975 1.612108 4.440991 19 6 0 3.989278 2.036823 4.058121 20 6 0 5.055262 2.045429 4.958258 21 6 0 4.858874 1.627474 6.276107 22 6 0 3.593688 1.202857 6.682953 23 6 0 2.532631 1.196877 5.774645 24 1 0 1.555402 0.864191 6.116969 25 1 0 3.431753 0.877523 7.707765 26 1 0 5.686549 1.634247 6.980855 27 1 0 6.037483 2.380251 4.633555 28 1 0 4.167989 2.372797 3.038039 29 6 0 -1.571963 -0.003498 -0.410579 30 1 0 -1.981150 -0.986958 -0.680724 31 1 0 -2.433806 0.645009 -0.200382 32 1 0 -1.054647 0.398248 -1.288954 33 1 0 -1.096668 -0.486306 1.691033 34 1 0 1.055882 0.620606 -0.174727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339588 0.000000 3 C 2.553304 1.514937 0.000000 4 H 3.390305 2.121091 1.100002 0.000000 5 C 3.167832 2.559032 1.543111 2.158344 0.000000 6 H 3.402962 2.806436 2.189940 2.521549 1.096875 7 H 4.204441 3.505613 2.192759 2.495081 1.095841 8 H 2.995528 2.861821 2.196698 3.083580 1.095868 9 Si 3.518771 2.853210 1.925832 2.420017 2.892613 10 C 3.632904 3.661959 3.158255 4.028739 3.596545 11 H 4.641974 4.654821 4.106873 4.859649 4.584433 12 H 3.061453 3.422927 3.397565 4.348994 3.961646 13 H 3.877750 4.003216 3.372141 4.313695 3.311492 14 C 4.117416 3.421988 3.113661 3.223171 4.493106 15 H 5.005993 4.447519 4.073994 4.217436 5.336446 16 H 4.645182 3.704721 3.333294 3.068081 4.768152 17 H 3.597353 3.120311 3.318893 3.565352 4.759848 18 C 5.254646 4.437530 3.096693 3.138069 3.524306 19 C 6.072305 5.031935 3.699185 3.295775 4.246446 20 C 7.393419 6.352974 4.956744 4.506277 5.251468 21 C 7.975526 7.080050 5.620157 5.379612 5.628704 22 C 7.390873 6.687236 5.254887 5.293576 5.114459 23 C 6.067719 5.444853 4.087251 4.305486 4.075149 24 H 5.860013 5.471286 4.246988 4.717145 4.085111 25 H 8.105431 7.513608 6.101496 6.237970 5.788579 26 H 9.038307 8.128598 6.655354 6.366589 6.583465 27 H 8.110040 6.977861 5.639706 5.016285 6.003857 28 H 5.869447 4.710134 3.553535 2.914571 4.388756 29 C 1.503026 2.520056 3.953025 4.634769 4.596456 30 H 2.162744 3.234375 4.587158 5.290666 4.923346 31 H 2.162240 3.254840 4.594857 5.341711 5.314635 32 H 2.159433 2.669012 4.183616 4.630991 5.023241 33 H 1.091314 2.102921 2.795705 3.818570 3.012114 34 H 2.080805 1.092238 2.220602 2.324742 3.388317 6 7 8 9 10 6 H 0.000000 7 H 1.775002 0.000000 8 H 1.764957 1.768172 0.000000 9 Si 3.872176 3.049702 3.142635 0.000000 10 C 4.623863 3.851566 3.215959 1.893519 0.000000 11 H 5.643853 4.686001 4.233736 2.501786 1.096498 12 H 4.862401 4.469258 3.481676 2.497039 1.095426 13 H 4.323041 3.476542 2.696779 2.526722 1.096128 14 C 5.298075 4.764755 4.834176 1.893998 3.091649 15 H 6.225226 5.493076 5.582874 2.503791 3.283855 16 H 5.448030 4.967189 5.320477 2.518796 4.057264 17 H 5.466314 5.250491 4.996816 2.502025 3.317430 18 C 4.487576 3.036045 3.948749 1.897860 3.095102 19 C 5.016242 3.679799 4.925654 2.882787 4.407021 20 C 5.954335 4.477985 5.923019 4.196928 5.530311 21 C 6.397328 4.724147 6.117167 4.729637 5.664103 22 C 6.000954 4.243781 5.372057 4.211542 4.727044 23 C 5.069947 3.391003 4.248742 2.902903 3.347883 24 H 5.127419 3.531955 3.969989 3.031668 2.824183 25 H 6.665519 4.893171 5.900598 5.058414 5.256598 26 H 7.291996 5.622455 7.075587 5.816705 6.706658 27 H 6.591200 5.252666 6.776302 5.036984 6.505622 28 H 5.033708 4.019206 5.188169 2.997848 4.765896 29 C 4.646846 5.661054 4.402029 4.857541 4.858063 30 H 4.796221 6.014755 4.623717 5.675453 5.556652 31 H 5.521611 6.334549 5.001799 5.112646 4.822480 32 H 4.977058 6.066893 5.047385 5.185233 5.512897 33 H 3.403046 3.986428 2.475986 3.490182 3.109639 34 H 3.441782 4.257663 3.866133 3.504613 4.559508 11 12 13 14 15 11 H 0.000000 12 H 1.768399 0.000000 13 H 1.769909 1.768351 0.000000 14 C 3.316178 3.271276 4.061935 0.000000 15 H 3.134356 3.537626 4.311533 1.096314 0.000000 16 H 4.316687 4.295840 4.942535 1.096558 1.767966 17 H 3.649949 3.123105 4.319282 1.095821 1.773234 18 C 3.281789 4.047218 3.357950 3.087065 3.310480 19 C 4.572466 5.273250 4.740178 3.496072 3.735349 20 C 5.570694 6.482507 5.729706 4.820381 4.908983 21 C 5.581776 6.714150 5.668927 5.638206 5.607684 22 C 4.592889 5.816225 4.585417 5.405417 5.343133 23 C 3.317368 4.431160 3.271961 4.263226 4.287503 24 H 2.736312 3.908089 2.524745 4.538607 4.530285 25 H 5.030967 6.349204 4.960636 6.326362 6.197841 26 H 6.575644 7.768903 6.663719 6.677724 6.600480 27 H 6.559604 7.411095 6.756760 5.418411 5.520703 28 H 5.025089 5.471370 5.242484 3.149612 3.545772 29 C 5.770487 4.069120 5.171781 5.060434 5.904486 30 H 6.511695 4.780810 5.688691 6.078506 6.932378 31 H 5.599758 3.873330 5.229370 5.131285 5.822379 32 H 6.397581 4.790341 5.939445 5.097891 5.998756 33 H 4.138392 2.533856 3.124212 4.438565 5.198067 34 H 5.472556 4.293333 5.017259 3.585890 4.660589 16 17 18 19 20 16 H 0.000000 17 H 1.769170 0.000000 18 C 3.296989 4.044589 0.000000 19 C 3.249220 4.529148 1.408588 0.000000 20 C 4.524735 5.880400 2.448120 1.395221 0.000000 21 C 5.560877 6.694405 2.831978 2.417276 1.396416 22 C 5.598258 6.391685 2.447250 2.782398 2.412612 23 C 4.623419 5.172358 1.407028 2.402870 2.783917 24 H 5.112586 5.305233 2.164004 3.396715 3.871298 25 H 6.605865 7.276801 3.426952 3.869717 3.399937 26 H 6.548252 7.745741 3.919067 3.403700 2.158354 27 H 4.925995 6.462844 3.428227 2.155043 1.087335 28 H 2.594427 4.117097 2.167053 1.088753 2.140482 29 C 5.542627 4.282995 6.664418 7.420215 8.771695 30 H 6.554482 5.351580 7.410720 8.200361 9.513390 31 H 5.746767 4.243273 6.989554 7.831220 9.201026 32 H 5.390236 4.267948 6.958299 7.531090 8.892235 33 H 5.125425 4.046078 5.137635 6.151108 7.411524 34 H 3.602931 3.180867 4.999755 5.341113 6.661283 21 22 23 24 25 21 C 0.000000 22 C 1.395178 0.000000 23 C 2.418323 1.396747 0.000000 24 H 3.394239 2.142345 1.087585 0.000000 25 H 2.156096 1.087338 2.155774 2.459980 0.000000 26 H 1.087089 2.157524 3.404913 4.290182 2.486993 27 H 2.157260 3.399769 3.871234 4.958630 4.301022 28 H 3.393805 3.870915 3.397969 4.310604 4.958248 29 C 9.419528 8.857621 7.519680 7.289868 9.577102 30 H 10.100430 9.491989 8.174053 7.883057 10.155912 31 H 9.802720 9.166361 7.789159 7.474673 9.848737 32 H 9.680437 9.263137 7.962462 7.866203 10.064712 33 H 7.807653 7.054926 5.716712 5.333500 7.652953 34 H 7.555778 7.335343 6.156939 6.316192 8.236774 26 27 28 29 30 26 H 0.000000 27 H 2.487870 0.000000 28 H 4.289205 2.457791 0.000000 29 C 10.488160 9.435530 7.105406 0.000000 30 H 11.151866 10.192063 7.932784 1.098911 0.000000 31 H 10.885262 9.906602 7.553563 1.098872 1.760382 32 H 10.740631 9.450014 7.063826 1.095699 1.774020 33 H 8.859514 8.232357 6.140481 2.208118 2.580348 34 H 8.583292 7.143688 4.803878 2.711218 3.473307 31 32 33 34 31 H 0.000000 32 H 1.774249 0.000000 33 H 2.577841 3.108782 0.000000 34 H 3.489868 2.396931 3.056107 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2989937 0.3004781 0.2976283 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5670903455 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000172 0.000457 -0.000621 Rot= 1.000000 -0.000168 -0.000124 -0.000240 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940535893 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644316 -0.002777919 -0.000716352 2 6 -0.000944298 0.003612181 0.000964163 3 6 -0.000271381 0.002040095 0.000366674 4 1 0.000532704 -0.002922787 -0.000554064 5 6 0.000006364 0.000040576 -0.000055880 6 1 0.000002140 -0.000003032 0.000014222 7 1 0.000010241 -0.000005683 0.000008776 8 1 0.000000114 -0.000008615 0.000004815 9 14 -0.000016302 0.000017818 -0.000006320 10 6 0.000002046 -0.000015048 -0.000031908 11 1 -0.000014874 0.000006161 0.000001599 12 1 -0.000000915 0.000009969 0.000013765 13 1 -0.000000103 0.000010629 0.000000512 14 6 0.000038389 -0.000056633 0.000078332 15 1 -0.000003281 0.000015066 -0.000018366 16 1 -0.000011902 0.000008640 -0.000022253 17 1 -0.000002258 0.000010977 -0.000023123 18 6 0.000014870 0.000006369 -0.000019504 19 6 0.000022815 -0.000006154 0.000019021 20 6 -0.000014133 0.000015689 -0.000013709 21 6 -0.000006626 -0.000017388 0.000010082 22 6 0.000015340 0.000003455 0.000011114 23 6 -0.000010130 -0.000000992 -0.000025870 24 1 0.000001195 0.000005313 0.000020770 25 1 -0.000012781 0.000003112 -0.000000103 26 1 0.000006307 0.000002016 -0.000004907 27 1 0.000001706 -0.000004512 0.000008643 28 1 -0.000011392 -0.000006387 -0.000016729 29 6 0.000022366 0.000036796 -0.000004370 30 1 -0.000000661 -0.000007735 0.000000962 31 1 -0.000003983 -0.000008828 -0.000007267 32 1 0.000007801 -0.000007226 0.000001811 33 1 -0.000001920 -0.000003891 -0.000001799 34 1 -0.000001770 0.000007967 -0.000002738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612181 RMS 0.000602656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002341736 RMS 0.000282306 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.62D-09 DEPred=-4.74D-07 R= 1.40D-02 Trust test= 1.40D-02 RLast= 1.10D-01 DXMaxT set to 3.41D-01 ITU= -1 0 0 1 1 0 Eigenvalues --- 0.00024 0.00117 0.00147 0.00252 0.00270 Eigenvalues --- 0.00310 0.00921 0.01211 0.01943 0.02011 Eigenvalues --- 0.02085 0.02137 0.02144 0.02410 0.02495 Eigenvalues --- 0.02643 0.02726 0.02754 0.02843 0.03050 Eigenvalues --- 0.03416 0.03454 0.03628 0.04250 0.04263 Eigenvalues --- 0.05054 0.05121 0.05379 0.05404 0.05438 Eigenvalues --- 0.07134 0.07140 0.08295 0.09031 0.11708 Eigenvalues --- 0.11897 0.12494 0.12665 0.13122 0.13596 Eigenvalues --- 0.14053 0.14172 0.14417 0.14439 0.14807 Eigenvalues --- 0.15250 0.15738 0.15961 0.16003 0.16022 Eigenvalues --- 0.16035 0.16205 0.16314 0.16668 0.16959 Eigenvalues --- 0.17251 0.18709 0.18966 0.19493 0.19802 Eigenvalues --- 0.19918 0.21872 0.22040 0.22587 0.23443 Eigenvalues --- 0.30189 0.32143 0.32761 0.33574 0.33745 Eigenvalues --- 0.33833 0.33905 0.33928 0.33990 0.34068 Eigenvalues --- 0.34086 0.34194 0.34305 0.34419 0.34619 Eigenvalues --- 0.34846 0.34976 0.35122 0.35129 0.35137 Eigenvalues --- 0.35156 0.35874 0.36419 0.36974 0.41422 Eigenvalues --- 0.41744 0.45536 0.45684 0.46556 0.60059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.51562543D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50140 0.18928 -0.06463 0.31321 0.06074 Iteration 1 RMS(Cart)= 0.02165596 RMS(Int)= 0.00015977 Iteration 2 RMS(Cart)= 0.00026588 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53145 0.00002 0.00003 0.00000 0.00003 2.53148 R2 2.84031 -0.00001 0.00000 0.00000 0.00001 2.84031 R3 2.06229 0.00000 0.00004 -0.00001 0.00003 2.06231 R4 2.86282 0.00003 -0.00002 0.00003 0.00001 2.86283 R5 2.06403 0.00000 0.00003 0.00000 0.00003 2.06406 R6 2.07870 0.00002 0.00007 0.00002 0.00009 2.07879 R7 2.91606 -0.00004 -0.00012 -0.00006 -0.00018 2.91588 R8 3.63929 -0.00001 -0.00017 0.00001 -0.00016 3.63913 R9 2.07279 -0.00001 -0.00001 0.00000 -0.00001 2.07279 R10 2.07084 0.00001 0.00003 0.00001 0.00004 2.07088 R11 2.07089 0.00000 0.00002 0.00001 0.00003 2.07092 R12 3.57823 0.00001 -0.00021 0.00001 -0.00020 3.57803 R13 3.57914 -0.00003 -0.00007 -0.00002 -0.00009 3.57905 R14 3.58644 0.00000 -0.00007 0.00002 -0.00004 3.58639 R15 2.07208 0.00001 0.00002 0.00002 0.00004 2.07212 R16 2.07005 -0.00001 -0.00003 0.00001 -0.00002 2.07003 R17 2.07138 -0.00001 0.00000 -0.00001 -0.00001 2.07137 R18 2.07173 0.00000 0.00002 -0.00001 0.00002 2.07175 R19 2.07219 0.00000 0.00004 -0.00001 0.00003 2.07222 R20 2.07080 0.00002 0.00007 0.00001 0.00008 2.07088 R21 2.66185 0.00000 0.00018 -0.00006 0.00012 2.66197 R22 2.65890 0.00000 -0.00024 0.00006 -0.00018 2.65872 R23 2.63659 -0.00001 -0.00019 0.00006 -0.00012 2.63646 R24 2.05744 0.00001 0.00013 0.00001 0.00014 2.05758 R25 2.63884 0.00001 0.00020 -0.00007 0.00013 2.63898 R26 2.05477 0.00000 -0.00001 0.00000 -0.00001 2.05476 R27 2.63650 0.00000 -0.00018 0.00007 -0.00010 2.63640 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63947 0.00001 0.00020 -0.00007 0.00013 2.63960 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05524 0.00000 -0.00005 0.00001 -0.00004 2.05519 R32 2.07664 0.00001 0.00002 0.00000 0.00003 2.07667 R33 2.07657 0.00000 0.00000 -0.00001 -0.00002 2.07655 R34 2.07057 0.00000 -0.00001 0.00000 -0.00001 2.07056 A1 2.17784 -0.00005 -0.00030 0.00000 -0.00030 2.17754 A2 2.08451 0.00003 0.00027 -0.00006 0.00021 2.08472 A3 2.02039 0.00002 0.00003 0.00006 0.00008 2.02047 A4 2.21262 0.00011 0.00048 -0.00003 0.00045 2.21307 A5 2.04732 0.00000 -0.00028 0.00002 -0.00026 2.04706 A6 2.02201 -0.00006 -0.00022 0.00001 -0.00021 2.02180 A7 1.87364 0.00002 -0.00020 -0.00008 -0.00028 1.87337 A8 1.98284 -0.00023 0.00031 -0.00002 0.00028 1.98312 A9 1.94575 0.00026 -0.00015 0.00003 -0.00012 1.94563 A10 1.89059 -0.00082 -0.00013 0.00003 -0.00010 1.89049 A11 1.79395 0.00082 -0.00009 -0.00009 -0.00018 1.79377 A12 1.96399 0.00000 0.00020 0.00011 0.00031 1.96430 A13 1.93680 0.00001 0.00008 0.00002 0.00010 1.93690 A14 1.94179 0.00000 -0.00016 0.00005 -0.00010 1.94169 A15 1.94726 0.00001 0.00011 0.00002 0.00014 1.94739 A16 1.88660 -0.00001 -0.00010 -0.00005 -0.00014 1.88645 A17 1.87104 -0.00001 0.00008 -0.00002 0.00007 1.87111 A18 1.87728 -0.00001 -0.00003 -0.00004 -0.00007 1.87721 A19 1.94713 0.00001 -0.00005 0.00016 0.00011 1.94724 A20 1.90586 0.00000 -0.00015 -0.00008 -0.00023 1.90563 A21 1.88782 -0.00001 -0.00040 -0.00026 -0.00067 1.88716 A22 1.90986 0.00000 0.00043 0.00001 0.00043 1.91030 A23 1.91013 0.00003 0.00048 0.00016 0.00063 1.91077 A24 1.90246 -0.00001 -0.00032 0.00001 -0.00031 1.90215 A25 1.93296 0.00001 0.00084 -0.00008 0.00077 1.93373 A26 1.92782 0.00001 -0.00019 0.00009 -0.00010 1.92772 A27 1.96581 0.00000 -0.00060 0.00006 -0.00053 1.96528 A28 1.87736 -0.00002 -0.00053 -0.00006 -0.00059 1.87677 A29 1.87882 -0.00001 0.00011 -0.00004 0.00007 1.87889 A30 1.87775 0.00000 0.00035 0.00002 0.00038 1.87812 A31 1.93515 0.00003 0.00001 0.00013 0.00014 1.93529 A32 1.95442 0.00002 -0.00063 -0.00004 -0.00067 1.95374 A33 1.93332 0.00001 0.00064 -0.00008 0.00056 1.93388 A34 1.87551 -0.00002 -0.00025 0.00003 -0.00022 1.87530 A35 1.88458 -0.00002 0.00000 0.00000 -0.00001 1.88458 A36 1.87799 -0.00002 0.00024 -0.00005 0.00019 1.87818 A37 2.10548 -0.00003 -0.00058 -0.00014 -0.00072 2.10476 A38 2.13264 0.00003 0.00063 0.00013 0.00076 2.13340 A39 2.04498 0.00000 -0.00002 0.00000 -0.00002 2.04496 A40 2.12320 0.00000 0.00004 0.00001 0.00005 2.12325 A41 2.09177 -0.00002 0.00004 -0.00002 0.00003 2.09179 A42 2.06821 0.00001 -0.00009 0.00001 -0.00008 2.06813 A43 2.09389 0.00000 -0.00002 -0.00001 -0.00003 2.09386 A44 2.09371 0.00001 0.00011 -0.00002 0.00008 2.09379 A45 2.09558 -0.00001 -0.00009 0.00004 -0.00005 2.09553 A46 2.08728 0.00000 -0.00004 0.00001 -0.00003 2.08725 A47 2.09772 -0.00001 -0.00015 0.00004 -0.00010 2.09761 A48 2.09819 0.00001 0.00018 -0.00005 0.00013 2.09832 A49 2.09503 0.00000 0.00004 0.00000 0.00004 2.09507 A50 2.09550 0.00001 0.00012 -0.00003 0.00009 2.09558 A51 2.09265 -0.00001 -0.00016 0.00003 -0.00013 2.09253 A52 2.12198 0.00000 0.00000 -0.00001 -0.00001 2.12197 A53 2.09066 0.00002 0.00010 -0.00001 0.00009 2.09075 A54 2.07054 -0.00002 -0.00010 0.00002 -0.00008 2.07046 A55 1.94607 -0.00001 -0.00005 -0.00003 -0.00008 1.94599 A56 1.94540 0.00002 0.00012 0.00001 0.00013 1.94553 A57 1.94485 -0.00001 -0.00006 -0.00002 -0.00008 1.94477 A58 1.85786 -0.00001 -0.00006 0.00002 -0.00004 1.85782 A59 1.88270 0.00000 -0.00002 0.00000 -0.00002 1.88268 A60 1.88310 0.00000 0.00006 0.00003 0.00009 1.88319 D1 3.12601 0.00060 -0.00002 -0.00002 -0.00004 3.12597 D2 0.04027 -0.00059 0.00039 0.00004 0.00043 0.04070 D3 -0.04889 0.00060 -0.00022 -0.00015 -0.00037 -0.04926 D4 -3.13463 -0.00060 0.00020 -0.00010 0.00010 -3.13453 D5 2.06973 -0.00001 -0.00047 -0.00008 -0.00055 2.06919 D6 -2.13986 -0.00001 -0.00050 -0.00007 -0.00057 -2.14042 D7 -0.03503 0.00000 -0.00037 -0.00005 -0.00042 -0.03545 D8 -1.03965 0.00000 -0.00028 0.00005 -0.00023 -1.03988 D9 1.03395 0.00000 -0.00031 0.00006 -0.00025 1.03370 D10 3.13877 0.00001 -0.00019 0.00008 -0.00011 3.13867 D11 3.05432 -0.00234 0.00000 0.00000 0.00000 3.05432 D12 0.96453 -0.00120 0.00011 0.00003 0.00014 0.96467 D13 -1.27675 -0.00123 -0.00029 -0.00014 -0.00043 -1.27717 D14 -0.14242 -0.00116 -0.00041 -0.00005 -0.00046 -0.14288 D15 -2.23221 -0.00002 -0.00030 -0.00002 -0.00032 -2.23253 D16 1.80970 -0.00005 -0.00070 -0.00019 -0.00089 1.80881 D17 0.98861 -0.00028 -0.00183 0.00002 -0.00181 0.98680 D18 3.08993 -0.00028 -0.00200 0.00001 -0.00199 3.08794 D19 -1.09668 -0.00028 -0.00207 0.00001 -0.00205 -1.09874 D20 -1.09153 0.00040 -0.00168 0.00011 -0.00157 -1.09309 D21 1.00979 0.00039 -0.00185 0.00010 -0.00175 1.00804 D22 3.10637 0.00039 -0.00192 0.00011 -0.00181 3.10455 D23 -3.06268 -0.00011 -0.00160 0.00015 -0.00145 -3.06413 D24 -0.96137 -0.00012 -0.00177 0.00014 -0.00163 -0.96300 D25 1.13521 -0.00012 -0.00184 0.00014 -0.00170 1.13351 D26 1.20654 -0.00023 0.00206 0.00093 0.00299 1.20953 D27 -0.90676 -0.00023 0.00165 0.00087 0.00252 -0.90424 D28 -2.97493 -0.00020 0.00236 0.00105 0.00341 -2.97152 D29 -3.07464 0.00035 0.00171 0.00080 0.00252 -3.07212 D30 1.09524 0.00036 0.00131 0.00074 0.00205 1.09729 D31 -0.97292 0.00038 0.00201 0.00093 0.00294 -0.96998 D32 -1.04476 -0.00013 0.00160 0.00084 0.00243 -1.04232 D33 3.12512 -0.00013 0.00119 0.00078 0.00197 3.12709 D34 1.05696 -0.00011 0.00190 0.00096 0.00285 1.05981 D35 3.09152 0.00000 0.00576 0.00035 0.00611 3.09763 D36 -1.11363 0.00000 0.00552 0.00028 0.00579 -1.10784 D37 0.98645 0.00000 0.00543 0.00041 0.00584 0.99230 D38 -1.08069 0.00000 0.00583 0.00035 0.00619 -1.07450 D39 0.99734 0.00000 0.00558 0.00029 0.00587 1.00322 D40 3.09742 0.00000 0.00550 0.00042 0.00592 3.10335 D41 1.00294 0.00000 0.00598 0.00047 0.00645 1.00939 D42 3.08097 0.00000 0.00574 0.00040 0.00614 3.08711 D43 -1.10213 0.00000 0.00565 0.00054 0.00619 -1.09594 D44 -3.13821 0.00001 -0.00118 0.00095 -0.00023 -3.13844 D45 -1.04358 0.00002 -0.00192 0.00106 -0.00086 -1.04444 D46 1.05293 0.00001 -0.00160 0.00092 -0.00068 1.05225 D47 1.00914 0.00000 -0.00129 0.00079 -0.00050 1.00864 D48 3.10377 0.00001 -0.00203 0.00090 -0.00113 3.10264 D49 -1.08290 0.00000 -0.00171 0.00076 -0.00095 -1.08386 D50 -1.07921 -0.00002 -0.00193 0.00059 -0.00134 -1.08055 D51 1.01541 -0.00001 -0.00267 0.00070 -0.00197 1.01344 D52 3.11193 -0.00002 -0.00235 0.00056 -0.00179 3.11013 D53 1.23157 -0.00002 -0.03348 0.00074 -0.03274 1.19883 D54 -1.89571 -0.00002 -0.03598 0.00097 -0.03501 -1.93072 D55 -2.92694 0.00000 -0.03351 0.00087 -0.03263 -2.95958 D56 0.22897 0.00000 -0.03601 0.00110 -0.03491 0.19406 D57 -0.83876 0.00000 -0.03289 0.00098 -0.03191 -0.87067 D58 2.31715 0.00000 -0.03540 0.00121 -0.03419 2.28297 D59 -3.12620 0.00000 -0.00304 0.00029 -0.00276 -3.12896 D60 0.01981 0.00000 -0.00355 0.00022 -0.00333 0.01649 D61 0.00177 0.00000 -0.00066 0.00007 -0.00059 0.00118 D62 -3.13540 0.00000 -0.00117 0.00001 -0.00116 -3.13656 D63 3.12667 0.00000 0.00301 -0.00030 0.00271 3.12938 D64 -0.01801 0.00000 0.00334 -0.00036 0.00298 -0.01504 D65 -0.00108 0.00000 0.00059 -0.00008 0.00052 -0.00056 D66 3.13743 -0.00001 0.00092 -0.00014 0.00079 3.13821 D67 -0.00142 0.00000 0.00027 0.00004 0.00031 -0.00111 D68 -3.14002 0.00000 0.00000 -0.00006 -0.00006 -3.14008 D69 3.13580 0.00000 0.00077 0.00010 0.00087 3.13667 D70 -0.00280 0.00000 0.00050 0.00000 0.00050 -0.00230 D71 0.00032 0.00000 0.00022 -0.00015 0.00007 0.00039 D72 -3.13987 0.00000 -0.00010 -0.00006 -0.00016 -3.14003 D73 3.13891 0.00000 0.00049 -0.00005 0.00044 3.13936 D74 -0.00127 0.00000 0.00017 0.00004 0.00021 -0.00106 D75 0.00036 0.00000 -0.00029 0.00015 -0.00014 0.00022 D76 -3.13965 0.00001 -0.00050 0.00014 -0.00035 -3.14001 D77 3.14054 0.00000 0.00003 0.00005 0.00009 3.14063 D78 0.00053 0.00000 -0.00018 0.00005 -0.00013 0.00041 D79 0.00004 0.00000 -0.00013 -0.00003 -0.00016 -0.00012 D80 -3.13850 0.00000 -0.00046 0.00003 -0.00043 -3.13892 D81 3.14005 0.00000 0.00008 -0.00003 0.00005 3.14010 D82 0.00152 0.00000 -0.00025 0.00003 -0.00022 0.00130 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.110586 0.001800 NO RMS Displacement 0.021671 0.001200 NO Predicted change in Energy=-6.002802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648580 -0.093786 0.768748 2 6 0 0.650242 0.234024 0.757125 3 6 0 1.612052 0.173109 1.925998 4 1 0 2.611499 0.424948 1.541560 5 6 0 1.685426 -1.215552 2.594676 6 1 0 1.955863 -1.988808 1.865246 7 1 0 2.430307 -1.230558 3.398323 8 1 0 0.722481 -1.504121 3.031057 9 14 0 1.274286 1.584991 3.191302 10 6 0 -0.363425 1.323812 4.104919 11 1 0 -0.521599 2.109891 4.852857 12 1 0 -1.203584 1.362279 3.403075 13 1 0 -0.407749 0.358664 4.622616 14 6 0 1.228799 3.242774 2.276569 15 1 0 1.040931 4.068377 2.972994 16 1 0 2.174856 3.453949 1.763875 17 1 0 0.434114 3.249274 1.522018 18 6 0 2.700427 1.609545 4.443221 19 6 0 3.993674 2.005106 4.049076 20 6 0 5.061205 2.017170 4.947236 21 6 0 4.860613 1.631846 6.274438 22 6 0 3.589725 1.236179 6.692362 23 6 0 2.527045 1.226573 5.785880 24 1 0 1.545506 0.916461 6.136884 25 1 0 3.424473 0.936043 7.724310 26 1 0 5.689620 1.641319 6.977587 27 1 0 6.048051 2.328932 4.613728 28 1 0 4.176066 2.314627 3.021228 29 6 0 -1.567456 0.002656 -0.416774 30 1 0 -1.972696 -0.980700 -0.693234 31 1 0 -2.431968 0.646818 -0.204232 32 1 0 -1.050143 0.411254 -1.291976 33 1 0 -1.093607 -0.490540 1.682824 34 1 0 1.057421 0.634071 -0.174101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339602 0.000000 3 C 2.553609 1.514943 0.000000 4 H 3.390345 2.120924 1.100050 0.000000 5 C 3.168590 2.559194 1.543015 2.158218 0.000000 6 H 3.402431 2.805986 2.189927 2.522073 1.096873 7 H 4.205527 3.505646 2.192615 2.494213 1.095865 8 H 2.997815 2.863063 2.196723 3.083552 1.095884 9 Si 3.519159 2.853027 1.925745 2.419811 2.892757 10 C 3.636061 3.663726 3.158216 4.028516 3.595413 11 H 4.642442 4.654795 4.107322 4.860044 4.585729 12 H 3.060692 3.422088 3.394656 4.347262 3.955389 13 H 3.887803 4.009601 3.374281 4.314296 3.312412 14 C 4.114694 3.419944 3.113298 3.223699 4.492924 15 H 5.003675 4.445783 4.073757 4.217850 5.336517 16 H 4.642036 3.702150 3.332708 3.068375 4.768020 17 H 3.593841 3.118254 3.318664 3.566259 4.759312 18 C 5.255373 4.436510 3.095856 3.135413 3.525411 19 C 6.059408 5.015198 3.679103 3.270313 4.220891 20 C 7.383600 6.339814 4.942176 4.487189 5.232677 21 C 7.977571 7.079680 5.620498 5.377290 5.632951 22 C 7.404137 6.698650 5.268732 5.305260 5.140853 23 C 6.082727 5.458565 4.104351 4.320184 4.105616 24 H 5.886553 5.496274 4.276513 4.742882 4.136701 25 H 8.125894 7.531989 6.122693 6.256880 5.828103 26 H 9.040634 8.128343 6.655882 6.364337 6.588262 27 H 8.093103 6.956894 5.616900 4.987311 5.972641 28 H 5.843914 4.678302 3.515651 2.864991 4.341359 29 C 1.503029 2.519872 3.953088 4.634336 4.597185 30 H 2.162704 3.234022 4.587163 5.290084 4.924161 31 H 2.162327 3.254939 4.595256 5.341683 5.315566 32 H 2.159375 2.668620 4.183222 4.629982 5.023535 33 H 1.091329 2.103075 2.796454 3.819147 3.013328 34 H 2.080668 1.092252 2.220477 2.324303 3.388455 6 7 8 9 10 6 H 0.000000 7 H 1.774927 0.000000 8 H 1.765012 1.768160 0.000000 9 Si 3.872339 3.050665 3.142098 0.000000 10 C 4.622628 3.850847 3.213966 1.893412 0.000000 11 H 5.644730 4.689138 4.234121 2.502296 1.096517 12 H 4.855596 4.464078 3.473381 2.496856 1.095415 13 H 4.324393 3.475497 2.698231 2.526218 1.096123 14 C 5.297854 4.765779 4.833075 1.893951 3.091999 15 H 6.225247 5.494541 5.581892 2.503861 3.284221 16 H 5.448104 4.968026 5.319549 2.518249 4.057196 17 H 5.465439 5.251114 4.995509 2.502445 3.318863 18 C 4.488706 3.038250 3.949860 1.897836 3.095687 19 C 4.987298 3.652002 4.904257 2.882247 4.410396 20 C 5.932089 4.457409 5.907263 4.196527 5.533249 21 C 6.402163 4.729882 6.121923 4.729658 5.665003 22 C 6.030846 4.275481 5.397730 4.211929 4.725456 23 C 5.102578 3.427431 4.278106 2.903396 3.345131 24 H 5.182265 3.590582 4.022779 3.032647 2.817593 25 H 6.711200 4.939301 5.939847 5.058913 5.253430 26 H 7.297589 5.628671 7.081057 5.816726 6.707636 27 H 6.553094 5.218741 6.749729 5.036426 6.509699 28 H 4.978469 3.969662 5.148804 2.996936 4.771067 29 C 4.646216 5.661969 4.404739 4.857726 4.862187 30 H 4.795380 6.015787 4.626909 5.675850 5.560828 31 H 5.521080 6.335981 5.004416 5.113329 4.827626 32 H 4.976386 6.066958 5.049700 5.184632 5.516414 33 H 3.402551 3.988550 2.478559 3.491454 3.113131 34 H 3.441748 4.257214 3.867439 3.503886 4.561202 11 12 13 14 15 11 H 0.000000 12 H 1.768021 0.000000 13 H 1.769963 1.768581 0.000000 14 C 3.314299 3.274410 4.062058 0.000000 15 H 3.132260 3.542003 4.310673 1.096323 0.000000 16 H 4.314994 4.298362 4.941967 1.096574 1.767845 17 H 3.647748 3.127487 4.321813 1.095862 1.773271 18 C 3.286274 4.047759 3.355241 3.086666 3.310792 19 C 4.587454 5.276556 4.734156 3.509721 3.759486 20 C 5.584371 6.485438 5.724113 4.829276 4.926224 21 C 5.587273 6.715049 5.666140 5.636321 5.605906 22 C 4.588043 5.814734 4.586249 5.394407 5.324603 23 C 3.308324 4.428744 3.274059 4.250385 4.265761 24 H 2.710336 3.902559 2.533643 4.518193 4.494371 25 H 5.019427 6.346154 4.963849 6.310299 6.169910 26 H 6.581282 7.769895 6.661006 6.675564 6.598309 27 H 6.577649 7.415276 6.749770 5.433472 5.548777 28 H 5.046270 5.476624 5.234653 3.178420 3.592636 29 C 5.770899 4.070900 5.183350 5.056827 5.901212 30 H 6.512800 4.781300 5.700984 6.075115 6.929384 31 H 5.600379 3.877302 5.242037 5.127823 5.819180 32 H 6.397164 4.792859 5.949608 5.093681 5.994757 33 H 4.139873 2.530671 3.135909 4.436635 5.196587 34 H 5.471897 4.294021 5.023053 3.583362 4.658213 16 17 18 19 20 16 H 0.000000 17 H 1.769341 0.000000 18 C 3.294988 4.044540 0.000000 19 C 3.260275 4.539212 1.408654 0.000000 20 C 4.530909 5.887289 2.448155 1.395155 0.000000 21 C 5.556845 6.692940 2.832005 2.417258 1.396486 22 C 5.586622 6.383015 2.447221 2.782333 2.412604 23 C 4.611049 5.162577 1.406934 2.402832 2.783942 24 H 5.094913 5.289063 2.163955 3.396706 3.871299 25 H 6.590006 7.263725 3.426863 3.869654 3.399980 26 H 6.543852 7.743971 3.919094 3.403638 2.158355 27 H 4.938519 6.474719 3.428291 2.155032 1.087331 28 H 2.623706 4.138043 2.167190 1.088826 2.140434 29 C 5.538191 4.278520 6.664569 7.408090 8.761851 30 H 6.550243 5.347219 7.411519 8.185482 9.501467 31 H 5.742495 4.238766 6.990503 7.824606 9.195821 32 H 5.384871 4.263325 6.956663 7.517133 8.880051 33 H 5.123321 4.043018 5.140510 6.140670 7.404506 34 H 3.599462 3.178777 4.997068 5.323209 6.646153 21 22 23 24 25 21 C 0.000000 22 C 1.395123 0.000000 23 C 2.418362 1.396815 0.000000 24 H 3.394205 2.142337 1.087562 0.000000 25 H 2.156101 1.087339 2.155758 2.459842 0.000000 26 H 1.087089 2.157556 3.405005 4.290208 2.487147 27 H 2.157289 3.399734 3.871256 4.958628 4.301049 28 H 3.393842 3.870926 3.398005 4.310687 4.958262 29 C 9.420544 8.868930 7.532319 7.312729 9.595198 30 H 10.102868 9.508002 8.191376 7.913752 10.181276 31 H 9.804345 9.174483 7.798036 7.490177 9.861203 32 H 9.678714 9.271382 7.972269 7.885467 10.079236 33 H 7.812821 7.071819 5.735213 5.364999 7.677743 34 H 7.552714 7.343257 6.167028 6.336127 8.251001 26 27 28 29 30 26 H 0.000000 27 H 2.487793 0.000000 28 H 4.289169 2.457761 0.000000 29 C 10.489373 9.418783 7.081887 0.000000 30 H 11.154710 10.171032 7.903397 1.098925 0.000000 31 H 10.887045 9.897120 7.539980 1.098863 1.760361 32 H 10.738861 9.430758 7.038453 1.095694 1.774016 33 H 8.865185 8.218449 6.117985 2.208187 2.580447 34 H 8.580121 7.120552 4.770781 2.710637 3.472548 31 32 33 34 31 H 0.000000 32 H 1.774294 0.000000 33 H 2.577940 3.108788 0.000000 34 H 3.489542 2.396062 3.056116 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2994922 0.3002016 0.2977866 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5440237844 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000472 -0.000522 0.000868 Rot= 1.000000 0.000118 0.000058 0.000149 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940536227 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690399 -0.002789167 -0.000727290 2 6 -0.000956724 0.003629351 0.000982005 3 6 -0.000264669 0.002076562 0.000327380 4 1 0.000520973 -0.002936555 -0.000573177 5 6 0.000000306 0.000009493 -0.000007765 6 1 -0.000001339 -0.000001923 0.000004232 7 1 -0.000000467 0.000001291 0.000008016 8 1 -0.000001906 -0.000000191 0.000001918 9 14 0.000001106 0.000001963 -0.000008853 10 6 0.000005282 -0.000002672 -0.000012606 11 1 -0.000000381 0.000005962 -0.000000960 12 1 0.000001504 0.000004073 0.000000911 13 1 -0.000001888 0.000004033 -0.000001893 14 6 0.000008743 -0.000014178 0.000018932 15 1 0.000001726 0.000002393 -0.000005755 16 1 0.000002920 0.000003719 -0.000007224 17 1 0.000004403 0.000003214 -0.000008674 18 6 0.000001516 0.000001191 -0.000001765 19 6 0.000003822 -0.000005523 0.000001204 20 6 -0.000001427 -0.000004857 -0.000004520 21 6 -0.000008943 0.000003019 0.000007298 22 6 0.000002015 -0.000000570 0.000001814 23 6 -0.000006294 0.000005883 0.000001673 24 1 -0.000004193 -0.000000567 -0.000002165 25 1 -0.000004088 0.000001338 0.000000399 26 1 -0.000000755 -0.000000045 0.000001355 27 1 0.000000597 -0.000003925 0.000002932 28 1 -0.000000075 0.000003440 0.000004657 29 6 0.000006794 0.000008948 0.000001306 30 1 -0.000000145 -0.000001541 -0.000000778 31 1 -0.000000152 -0.000000763 -0.000004535 32 1 0.000003035 -0.000002471 -0.000001082 33 1 -0.000002308 -0.000000075 0.000004368 34 1 0.000000612 -0.000000854 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629351 RMS 0.000606756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355647 RMS 0.000283591 Search for a local minimum. Step number 7 out of a maximum of 186 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.34D-07 DEPred=-6.00D-07 R= 5.57D-01 Trust test= 5.57D-01 RLast= 8.52D-02 DXMaxT set to 3.41D-01 ITU= 0 -1 0 0 1 1 0 Eigenvalues --- 0.00026 0.00121 0.00155 0.00252 0.00261 Eigenvalues --- 0.00329 0.01006 0.01229 0.01981 0.02012 Eigenvalues --- 0.02090 0.02136 0.02145 0.02411 0.02501 Eigenvalues --- 0.02642 0.02696 0.02743 0.02833 0.03063 Eigenvalues --- 0.03416 0.03565 0.03610 0.04243 0.04387 Eigenvalues --- 0.05065 0.05193 0.05330 0.05413 0.05461 Eigenvalues --- 0.07081 0.07137 0.08525 0.08956 0.11634 Eigenvalues --- 0.11856 0.12451 0.12739 0.13144 0.13437 Eigenvalues --- 0.14065 0.14187 0.14444 0.14524 0.14833 Eigenvalues --- 0.14849 0.15625 0.15915 0.15979 0.16024 Eigenvalues --- 0.16044 0.16149 0.16267 0.16724 0.16791 Eigenvalues --- 0.17322 0.18442 0.18752 0.19453 0.19601 Eigenvalues --- 0.19814 0.20315 0.21900 0.22046 0.23448 Eigenvalues --- 0.28728 0.32147 0.32364 0.33572 0.33700 Eigenvalues --- 0.33814 0.33923 0.33940 0.33983 0.34051 Eigenvalues --- 0.34083 0.34121 0.34220 0.34420 0.34431 Eigenvalues --- 0.34676 0.34929 0.35098 0.35126 0.35131 Eigenvalues --- 0.35155 0.35193 0.36200 0.37633 0.41427 Eigenvalues --- 0.41685 0.45546 0.45707 0.46571 0.59773 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.54461454D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78076 0.39634 -0.54888 0.28837 0.08341 Iteration 1 RMS(Cart)= 0.00300141 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53148 0.00001 0.00001 0.00000 0.00001 2.53149 R2 2.84031 0.00000 0.00000 0.00000 0.00000 2.84031 R3 2.06231 0.00001 0.00000 0.00001 0.00001 2.06232 R4 2.86283 0.00000 -0.00002 0.00002 0.00000 2.86283 R5 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R6 2.07879 0.00000 0.00000 0.00000 0.00001 2.07880 R7 2.91588 -0.00001 -0.00005 0.00001 -0.00004 2.91584 R8 3.63913 -0.00001 0.00003 -0.00004 0.00000 3.63913 R9 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 R10 2.07088 0.00001 0.00001 0.00000 0.00001 2.07090 R11 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 R12 3.57803 -0.00001 0.00003 -0.00003 0.00000 3.57803 R13 3.57905 -0.00001 -0.00005 -0.00001 -0.00005 3.57900 R14 3.58639 0.00000 -0.00001 -0.00001 -0.00001 3.58638 R15 2.07212 0.00000 0.00000 0.00001 0.00000 2.07212 R16 2.07003 0.00000 -0.00001 0.00000 -0.00001 2.07003 R17 2.07137 0.00000 -0.00001 0.00000 0.00000 2.07137 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R19 2.07222 0.00000 0.00000 0.00000 0.00000 2.07223 R20 2.07088 0.00000 0.00001 0.00001 0.00001 2.07089 R21 2.66197 0.00000 0.00000 -0.00001 -0.00001 2.66196 R22 2.65872 0.00000 0.00000 0.00001 0.00002 2.65874 R23 2.63646 0.00000 -0.00001 0.00001 0.00000 2.63646 R24 2.05758 0.00000 -0.00001 0.00000 -0.00001 2.05757 R25 2.63898 0.00000 0.00001 -0.00001 0.00000 2.63897 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63640 0.00000 -0.00001 0.00002 0.00001 2.63641 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63960 0.00000 0.00001 -0.00002 0.00000 2.63959 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05519 0.00000 0.00001 0.00000 0.00001 2.05521 R32 2.07667 0.00000 0.00001 0.00000 0.00001 2.07668 R33 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R34 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 A1 2.17754 0.00000 -0.00005 0.00000 -0.00005 2.17749 A2 2.08472 0.00000 0.00001 0.00000 0.00002 2.08474 A3 2.02047 0.00000 0.00004 0.00000 0.00003 2.02051 A4 2.21307 0.00002 0.00007 0.00000 0.00007 2.21314 A5 2.04706 0.00005 -0.00003 -0.00001 -0.00005 2.04702 A6 2.02180 -0.00002 -0.00004 0.00001 -0.00002 2.02177 A7 1.87337 0.00003 0.00002 0.00003 0.00004 1.87341 A8 1.98312 -0.00024 0.00006 -0.00002 0.00004 1.98316 A9 1.94563 0.00028 -0.00005 0.00000 -0.00006 1.94557 A10 1.89049 -0.00081 0.00000 -0.00007 -0.00007 1.89042 A11 1.79377 0.00084 -0.00004 0.00003 -0.00001 1.79376 A12 1.96430 -0.00004 0.00001 0.00003 0.00005 1.96434 A13 1.93690 0.00000 0.00001 0.00000 0.00001 1.93691 A14 1.94169 0.00000 -0.00001 0.00001 0.00000 1.94169 A15 1.94739 0.00000 0.00001 0.00001 0.00002 1.94741 A16 1.88645 0.00000 0.00000 -0.00001 -0.00001 1.88644 A17 1.87111 0.00000 -0.00002 0.00000 -0.00002 1.87109 A18 1.87721 0.00000 0.00000 -0.00001 -0.00001 1.87720 A19 1.94724 -0.00001 -0.00007 -0.00001 -0.00007 1.94717 A20 1.90563 0.00001 0.00002 0.00003 0.00005 1.90568 A21 1.88716 0.00001 0.00011 -0.00002 0.00010 1.88725 A22 1.91030 0.00000 -0.00004 0.00000 -0.00004 1.91026 A23 1.91077 0.00000 -0.00001 0.00002 0.00001 1.91077 A24 1.90215 -0.00001 -0.00002 -0.00003 -0.00004 1.90210 A25 1.93373 0.00000 -0.00007 0.00000 -0.00006 1.93366 A26 1.92772 0.00000 0.00000 0.00002 0.00002 1.92774 A27 1.96528 0.00000 0.00006 0.00001 0.00006 1.96534 A28 1.87677 0.00000 0.00007 -0.00002 0.00004 1.87681 A29 1.87889 0.00000 0.00000 -0.00001 -0.00002 1.87887 A30 1.87812 0.00000 -0.00005 0.00001 -0.00005 1.87808 A31 1.93529 0.00000 0.00004 0.00001 0.00005 1.93534 A32 1.95374 0.00001 0.00015 0.00001 0.00016 1.95391 A33 1.93388 0.00000 -0.00005 0.00001 -0.00004 1.93384 A34 1.87530 0.00000 0.00001 0.00000 0.00001 1.87531 A35 1.88458 0.00000 -0.00004 -0.00001 -0.00005 1.88452 A36 1.87818 -0.00001 -0.00012 -0.00002 -0.00014 1.87804 A37 2.10476 0.00001 0.00008 -0.00001 0.00007 2.10483 A38 2.13340 -0.00001 -0.00008 0.00000 -0.00009 2.13332 A39 2.04496 0.00000 0.00000 0.00001 0.00001 2.04497 A40 2.12325 0.00000 -0.00001 -0.00001 -0.00001 2.12324 A41 2.09179 0.00000 -0.00004 0.00000 -0.00003 2.09176 A42 2.06813 0.00000 0.00004 0.00000 0.00005 2.06818 A43 2.09386 0.00000 0.00001 0.00000 0.00001 2.09386 A44 2.09379 0.00000 0.00002 -0.00001 0.00001 2.09380 A45 2.09553 0.00000 -0.00002 0.00001 -0.00002 2.09552 A46 2.08725 0.00000 0.00000 0.00000 0.00001 2.08726 A47 2.09761 0.00000 -0.00003 0.00001 -0.00002 2.09759 A48 2.09832 0.00000 0.00002 -0.00001 0.00001 2.09833 A49 2.09507 0.00000 -0.00001 0.00000 -0.00001 2.09506 A50 2.09558 0.00000 0.00002 -0.00001 0.00002 2.09560 A51 2.09253 0.00000 -0.00002 0.00001 -0.00001 2.09252 A52 2.12197 0.00000 0.00000 -0.00001 0.00000 2.12197 A53 2.09075 0.00000 0.00003 -0.00001 0.00002 2.09077 A54 2.07046 0.00000 -0.00003 0.00001 -0.00002 2.07045 A55 1.94599 0.00000 -0.00001 -0.00001 -0.00002 1.94597 A56 1.94553 0.00000 0.00003 0.00001 0.00004 1.94557 A57 1.94477 0.00000 -0.00001 0.00000 -0.00001 1.94476 A58 1.85782 0.00000 -0.00002 0.00000 -0.00002 1.85780 A59 1.88268 0.00000 0.00000 -0.00001 -0.00001 1.88267 A60 1.88319 0.00000 0.00001 0.00001 0.00002 1.88320 D1 3.12597 0.00060 -0.00005 0.00002 -0.00003 3.12594 D2 0.04070 -0.00060 0.00008 -0.00003 0.00005 0.04074 D3 -0.04926 0.00060 -0.00012 0.00006 -0.00006 -0.04933 D4 -3.13453 -0.00060 0.00000 0.00001 0.00001 -3.13452 D5 2.06919 0.00000 -0.00007 0.00001 -0.00006 2.06913 D6 -2.14042 0.00000 -0.00008 0.00001 -0.00007 -2.14049 D7 -0.03545 0.00000 -0.00005 0.00003 -0.00003 -0.03548 D8 -1.03988 0.00000 0.00001 -0.00003 -0.00003 -1.03991 D9 1.03370 0.00000 -0.00001 -0.00003 -0.00003 1.03366 D10 3.13867 0.00000 0.00002 -0.00001 0.00001 3.13867 D11 3.05432 -0.00236 0.00000 0.00000 0.00000 3.05432 D12 0.96467 -0.00122 -0.00004 0.00008 0.00003 0.96471 D13 -1.27717 -0.00121 -0.00006 0.00005 -0.00001 -1.27719 D14 -0.14288 -0.00117 -0.00012 0.00004 -0.00008 -0.14296 D15 -2.23253 -0.00003 -0.00016 0.00012 -0.00004 -2.23257 D16 1.80881 -0.00002 -0.00019 0.00010 -0.00009 1.80872 D17 0.98680 -0.00027 0.00035 0.00009 0.00044 0.98724 D18 3.08794 -0.00027 0.00036 0.00008 0.00044 3.08838 D19 -1.09874 -0.00027 0.00036 0.00009 0.00045 -1.09829 D20 -1.09309 0.00040 0.00030 0.00012 0.00041 -1.09268 D21 1.00804 0.00040 0.00030 0.00011 0.00041 1.00845 D22 3.10455 0.00040 0.00031 0.00011 0.00042 3.10497 D23 -3.06413 -0.00012 0.00034 0.00010 0.00044 -3.06369 D24 -0.96300 -0.00012 0.00035 0.00009 0.00044 -0.96256 D25 1.13351 -0.00012 0.00035 0.00010 0.00045 1.13396 D26 1.20953 -0.00024 -0.00023 -0.00009 -0.00032 1.20920 D27 -0.90424 -0.00024 -0.00016 -0.00011 -0.00026 -0.90451 D28 -2.97152 -0.00025 -0.00021 -0.00008 -0.00030 -2.97182 D29 -3.07212 0.00036 -0.00025 -0.00005 -0.00030 -3.07243 D30 1.09729 0.00036 -0.00018 -0.00006 -0.00024 1.09705 D31 -0.96998 0.00036 -0.00024 -0.00004 -0.00027 -0.97026 D32 -1.04232 -0.00012 -0.00028 -0.00009 -0.00037 -1.04270 D33 3.12709 -0.00012 -0.00020 -0.00011 -0.00031 3.12678 D34 1.05981 -0.00012 -0.00026 -0.00008 -0.00034 1.05947 D35 3.09763 0.00000 -0.00081 0.00000 -0.00082 3.09681 D36 -1.10784 0.00000 -0.00077 -0.00002 -0.00079 -1.10863 D37 0.99230 0.00000 -0.00080 0.00001 -0.00079 0.99150 D38 -1.07450 0.00000 -0.00085 0.00003 -0.00083 -1.07533 D39 1.00322 0.00000 -0.00081 0.00002 -0.00080 1.00242 D40 3.10335 0.00000 -0.00084 0.00004 -0.00080 3.10255 D41 1.00939 0.00000 -0.00091 0.00001 -0.00090 1.00849 D42 3.08711 0.00000 -0.00087 -0.00001 -0.00087 3.08624 D43 -1.09594 0.00000 -0.00089 0.00002 -0.00088 -1.09682 D44 -3.13844 -0.00001 0.00006 -0.00005 0.00001 -3.13843 D45 -1.04444 0.00000 0.00021 -0.00004 0.00017 -1.04428 D46 1.05225 -0.00001 0.00012 -0.00005 0.00007 1.05232 D47 1.00864 0.00000 0.00015 -0.00006 0.00009 1.00873 D48 3.10264 0.00000 0.00030 -0.00005 0.00025 3.10289 D49 -1.08386 0.00000 0.00021 -0.00006 0.00015 -1.08370 D50 -1.08055 0.00000 0.00020 -0.00007 0.00013 -1.08042 D51 1.01344 0.00000 0.00035 -0.00006 0.00029 1.01373 D52 3.11013 0.00000 0.00026 -0.00007 0.00019 3.11032 D53 1.19883 0.00001 0.00469 -0.00004 0.00464 1.20347 D54 -1.93072 0.00001 0.00495 -0.00004 0.00491 -1.92581 D55 -2.95958 0.00000 0.00467 -0.00005 0.00462 -2.95496 D56 0.19406 0.00000 0.00493 -0.00004 0.00489 0.19895 D57 -0.87067 0.00000 0.00460 -0.00005 0.00455 -0.86612 D58 2.28297 0.00000 0.00487 -0.00005 0.00482 2.28779 D59 -3.12896 0.00000 0.00035 -0.00001 0.00033 -3.12863 D60 0.01649 0.00000 0.00048 -0.00002 0.00046 0.01695 D61 0.00118 0.00000 0.00009 -0.00002 0.00008 0.00126 D62 -3.13656 0.00000 0.00023 -0.00002 0.00021 -3.13635 D63 3.12938 0.00000 -0.00035 0.00002 -0.00033 3.12905 D64 -0.01504 0.00000 -0.00040 0.00002 -0.00038 -0.01542 D65 -0.00056 0.00000 -0.00010 0.00002 -0.00008 -0.00063 D66 3.13821 0.00000 -0.00015 0.00003 -0.00012 3.13809 D67 -0.00111 0.00000 -0.00003 0.00000 -0.00003 -0.00114 D68 -3.14008 0.00000 0.00001 0.00000 0.00001 -3.14007 D69 3.13667 0.00000 -0.00017 0.00001 -0.00016 3.13651 D70 -0.00230 0.00000 -0.00012 0.00001 -0.00011 -0.00241 D71 0.00039 0.00000 -0.00003 0.00001 -0.00002 0.00037 D72 -3.14003 0.00000 0.00002 0.00000 0.00002 -3.14001 D73 3.13936 0.00000 -0.00008 0.00001 -0.00007 3.13929 D74 -0.00106 0.00000 -0.00003 0.00000 -0.00003 -0.00109 D75 0.00022 0.00000 0.00003 0.00000 0.00002 0.00024 D76 -3.14001 0.00000 0.00008 -0.00001 0.00007 -3.13994 D77 3.14063 0.00000 -0.00002 0.00001 -0.00001 3.14062 D78 0.00041 0.00000 0.00003 0.00000 0.00003 0.00044 D79 -0.00012 0.00000 0.00004 -0.00001 0.00003 -0.00010 D80 -3.13892 0.00000 0.00009 -0.00002 0.00007 -3.13885 D81 3.14010 0.00000 -0.00001 -0.00001 -0.00002 3.14009 D82 0.00130 0.00000 0.00004 -0.00001 0.00003 0.00133 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.015437 0.001800 NO RMS Displacement 0.003001 0.001200 NO Predicted change in Energy=-8.821578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649140 -0.094074 0.769450 2 6 0 0.649870 0.233002 0.757585 3 6 0 1.611742 0.172360 1.926421 4 1 0 2.611318 0.423389 1.541772 5 6 0 1.684494 -1.215856 2.596042 6 1 0 1.954923 -1.989687 1.867220 7 1 0 2.429128 -1.230551 3.399931 8 1 0 0.721336 -1.503867 3.032320 9 14 0 1.274785 1.585338 3.190714 10 6 0 -0.363314 1.325867 4.104124 11 1 0 -0.520661 2.112093 4.852086 12 1 0 -1.203360 1.365265 3.402201 13 1 0 -0.408797 0.360757 4.621786 14 6 0 1.230576 3.242552 2.274945 15 1 0 1.043195 4.068764 2.970781 16 1 0 2.176727 3.452825 1.762050 17 1 0 0.435938 3.249110 1.520337 18 6 0 2.700648 1.609849 4.442938 19 6 0 3.993036 2.009580 4.050206 20 6 0 5.060401 2.021309 4.948568 21 6 0 4.860489 1.631467 6.274549 22 6 0 3.590436 1.231664 6.691082 23 6 0 2.527916 1.222426 5.784413 24 1 0 1.547012 0.909099 6.134352 25 1 0 3.425691 0.928053 7.722094 26 1 0 5.689380 1.640684 6.977840 27 1 0 6.046584 2.336365 4.616193 28 1 0 4.174799 2.322796 3.023373 29 6 0 -1.567931 0.002155 -0.416153 30 1 0 -1.973674 -0.981161 -0.692032 31 1 0 -2.432129 0.646885 -0.204053 32 1 0 -1.050359 0.409935 -1.291582 33 1 0 -1.094379 -0.490029 1.683776 34 1 0 1.057194 0.632265 -0.173916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339607 0.000000 3 C 2.553656 1.514943 0.000000 4 H 3.390404 2.120960 1.100055 0.000000 5 C 3.168704 2.559210 1.542994 2.158150 0.000000 6 H 3.402881 2.806207 2.189915 2.521846 1.096872 7 H 4.205562 3.505672 2.192604 2.494287 1.095872 8 H 2.997717 2.862907 2.196719 3.083518 1.095884 9 Si 3.519152 2.852971 1.925742 2.419804 2.892781 10 C 3.635655 3.663362 3.158135 4.028467 3.595578 11 H 4.642370 4.654682 4.107216 4.859957 4.585595 12 H 3.060752 3.422057 3.394959 4.347423 3.956232 13 H 3.886532 4.008634 3.373879 4.314104 3.312282 14 C 4.114963 3.420087 3.113332 3.223611 4.492944 15 H 5.003906 4.445898 4.073806 4.217799 5.336562 16 H 4.642335 3.702365 3.332818 3.068367 4.768063 17 H 3.594177 3.118408 3.318706 3.566151 4.759407 18 C 5.255374 4.436578 3.095957 3.135670 3.525366 19 C 6.061231 5.017404 3.681902 3.273742 4.224618 20 C 7.385034 6.341542 4.944211 4.489722 5.235490 21 C 7.977445 7.079682 5.620460 5.377490 5.632549 22 C 7.402521 6.697062 5.266816 5.303525 5.137346 23 C 6.080848 5.456648 4.101965 4.318033 4.101498 24 H 5.883163 5.492867 4.272430 4.739245 4.129645 25 H 8.123315 7.529453 6.119747 6.254140 5.822759 26 H 9.040483 8.128333 6.655820 6.364519 6.587798 27 H 8.095504 6.959706 5.620108 4.991251 5.977216 28 H 5.847377 4.682537 3.520929 2.871822 4.348136 29 C 1.503027 2.519840 3.953093 4.634331 4.597297 30 H 2.162693 3.233970 4.587168 5.290065 4.924297 31 H 2.162354 3.254960 4.595322 5.341742 5.315724 32 H 2.159364 2.668553 4.183153 4.629898 5.023569 33 H 1.091335 2.103095 2.796557 3.819252 3.013501 34 H 2.080645 1.092254 2.220462 2.324331 3.388469 6 7 8 9 10 6 H 0.000000 7 H 1.774926 0.000000 8 H 1.764998 1.768161 0.000000 9 Si 3.872342 3.050494 3.142385 0.000000 10 C 4.622863 3.850830 3.214440 1.893412 0.000000 11 H 5.644691 4.688633 4.234297 2.502250 1.096520 12 H 4.856606 4.464665 3.474649 2.496870 1.095412 13 H 4.324279 3.475487 2.698226 2.526265 1.096121 14 C 5.297853 4.765582 4.833367 1.893923 3.091935 15 H 6.225265 5.494335 5.582257 2.503878 3.284237 16 H 5.448045 4.967935 5.319826 2.518350 4.057225 17 H 5.465587 5.251004 4.995832 2.502390 3.318678 18 C 4.488551 3.038003 3.950031 1.897829 3.095691 19 C 4.991340 3.656107 4.907589 2.882291 4.410006 20 C 5.935215 4.460545 5.909852 4.196547 5.532938 21 C 6.401532 4.729280 6.121679 4.729635 5.665002 22 C 6.026745 4.271161 5.394572 4.211877 4.725819 23 C 5.098077 3.422369 4.274391 2.903329 3.345636 24 H 5.174723 3.582357 4.015811 3.032559 2.818663 25 H 6.704917 4.932930 5.934791 5.058837 5.254000 26 H 7.296862 5.628025 7.080733 5.816704 6.707641 27 H 6.558450 5.223807 6.753836 5.036477 6.509232 28 H 4.986186 3.976863 5.154594 2.996987 4.770363 29 C 4.646690 5.662027 4.404635 4.857673 4.861710 30 H 4.795912 6.015898 4.626781 5.675836 5.560463 31 H 5.521585 6.336031 5.004417 5.113349 4.827153 32 H 4.976740 6.066987 5.049522 5.184481 5.515852 33 H 3.403068 3.988567 2.478560 3.491554 3.112880 34 H 3.441916 4.257308 3.867274 3.503773 4.560763 11 12 13 14 15 11 H 0.000000 12 H 1.768049 0.000000 13 H 1.769952 1.768546 0.000000 14 C 3.314577 3.273982 4.062013 0.000000 15 H 3.132653 3.541474 4.310848 1.096323 0.000000 16 H 4.315297 4.298022 4.942056 1.096576 1.767854 17 H 3.648073 3.126913 4.321475 1.095867 1.773240 18 C 3.285800 4.047745 3.355722 3.086587 3.310688 19 C 4.585519 5.276134 4.735130 3.507557 3.755923 20 C 5.582634 6.485086 5.725062 4.827758 4.923581 21 C 5.586696 6.715021 5.666719 5.636372 5.605981 22 C 4.588919 5.815073 4.586320 5.395820 5.327120 23 C 3.309768 4.429194 3.273905 4.252101 4.268788 24 H 2.714161 3.903496 2.532532 4.521079 4.499499 25 H 5.021214 6.346711 4.963570 6.312437 6.173761 26 H 6.580704 7.769872 6.661604 6.675637 6.598418 27 H 6.575306 7.414749 6.750925 5.431072 5.544591 28 H 5.043405 5.475854 5.235826 3.174042 3.585821 29 C 5.770871 4.070725 5.181989 5.057057 5.901407 30 H 6.512811 4.781405 5.699670 6.075354 6.929606 31 H 5.600454 3.876984 5.240655 5.128190 5.819511 32 H 6.397076 4.792459 5.948273 5.093772 5.994810 33 H 4.139853 2.531200 3.134607 4.437011 5.196942 34 H 5.471765 4.293717 5.022111 3.583376 4.658202 16 17 18 19 20 16 H 0.000000 17 H 1.769257 0.000000 18 C 3.295181 4.044463 0.000000 19 C 3.258465 4.537578 1.408648 0.000000 20 C 4.529759 5.886078 2.448141 1.395155 0.000000 21 C 5.557209 6.692977 2.831992 2.417260 1.396484 22 C 5.588157 6.384164 2.447223 2.782349 2.412611 23 C 4.612745 5.163928 1.406943 2.402844 2.783941 24 H 5.097461 5.291433 2.163980 3.396728 3.871304 25 H 6.592156 7.265515 3.426864 3.869670 3.399990 26 H 6.544239 7.744031 3.919081 3.403631 2.158341 27 H 4.936437 6.472771 3.428283 2.155038 1.087332 28 H 2.619198 4.134762 2.167159 1.088820 2.140458 29 C 5.538425 4.278808 6.664549 7.409620 8.763104 30 H 6.550464 5.347523 7.411514 8.187489 9.503125 31 H 5.742858 4.239211 6.990510 7.825497 9.196550 32 H 5.384973 4.263437 6.956621 7.518604 8.881294 33 H 5.123706 4.043482 5.140496 6.142462 7.405876 34 H 3.599566 3.178731 4.997194 5.325352 6.647928 21 22 23 24 25 21 C 0.000000 22 C 1.395126 0.000000 23 C 2.418356 1.396812 0.000000 24 H 3.394201 2.142331 1.087568 0.000000 25 H 2.156113 1.087339 2.155751 2.459821 0.000000 26 H 1.087090 2.157566 3.405006 4.290210 2.487176 27 H 2.157277 3.399734 3.871255 4.958633 4.301051 28 H 3.393855 3.870936 3.397996 4.310684 4.958271 29 C 9.420442 8.867538 7.530739 7.309892 9.592945 30 H 10.102715 9.506118 8.189288 7.909982 10.178200 31 H 9.804283 9.173666 7.797116 7.488504 9.859864 32 H 9.678668 9.270122 7.970816 7.882893 10.077194 33 H 7.812579 7.069996 5.733127 5.361168 7.674847 34 H 7.552890 7.341989 6.165468 6.333309 8.248893 26 27 28 29 30 26 H 0.000000 27 H 2.487758 0.000000 28 H 4.289177 2.457812 0.000000 29 C 10.489255 9.420927 7.084819 0.000000 30 H 11.154524 10.173876 7.907217 1.098930 0.000000 31 H 10.886971 9.898368 7.541648 1.098863 1.760351 32 H 10.738816 9.432897 7.041318 1.095692 1.774011 33 H 8.864899 8.220762 6.121335 2.208211 2.580471 34 H 8.580307 7.123420 4.774936 2.710535 3.472427 31 32 33 34 31 H 0.000000 32 H 1.774303 0.000000 33 H 2.577993 3.108799 0.000000 34 H 3.489484 2.395912 3.056114 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2994510 0.3002238 0.2977752 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5469046564 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000014 0.000004 -0.000036 Rot= 1.000000 -0.000014 -0.000014 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.940536327 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000695218 -0.002789593 -0.000718996 2 6 -0.000953201 0.003632577 0.000972841 3 6 -0.000257136 0.002080904 0.000319342 4 1 0.000513903 -0.002931768 -0.000573475 5 6 -0.000001956 0.000000759 0.000001454 6 1 -0.000001897 -0.000001446 0.000002906 7 1 -0.000002590 0.000000687 0.000004546 8 1 -0.000002671 0.000001031 0.000002017 9 14 0.000001515 -0.000000602 -0.000004946 10 6 0.000003095 0.000002470 -0.000004027 11 1 0.000000969 0.000004054 -0.000001778 12 1 0.000000629 0.000002713 -0.000001798 13 1 -0.000002061 0.000002580 -0.000000963 14 6 0.000003535 -0.000002367 0.000000778 15 1 0.000002735 0.000000083 -0.000003002 16 1 0.000004166 0.000000376 -0.000002256 17 1 0.000003484 0.000000340 -0.000003751 18 6 -0.000000123 -0.000000398 0.000000304 19 6 -0.000001553 -0.000003530 -0.000000711 20 6 0.000000667 -0.000005195 0.000000366 21 6 -0.000005156 0.000002332 0.000004099 22 6 -0.000000756 0.000000061 0.000000640 23 6 -0.000002744 0.000004134 0.000003453 24 1 -0.000003563 0.000000786 -0.000003455 25 1 -0.000002309 0.000001450 0.000001128 26 1 -0.000002183 -0.000000595 0.000002629 27 1 0.000000297 -0.000003444 0.000001953 28 1 0.000001490 0.000001403 0.000005653 29 6 0.000002054 0.000000562 0.000000530 30 1 0.000000380 0.000000260 -0.000001019 31 1 0.000001647 0.000001111 -0.000002700 32 1 0.000002309 -0.000001044 -0.000001416 33 1 -0.000000065 0.000001682 0.000000034 34 1 0.000001868 -0.000002373 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632577 RMS 0.000606499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355110 RMS 0.000283509 Search for a local minimum. Step number 8 out of a maximum of 186 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.95D-08 DEPred=-8.82D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.20D-02 DXMaxT set to 3.41D-01 ITU= 0 0 -1 0 0 1 1 0 Eigenvalues --- 0.00016 0.00120 0.00154 0.00252 0.00261 Eigenvalues --- 0.00325 0.01010 0.01231 0.01961 0.02009 Eigenvalues --- 0.02085 0.02136 0.02145 0.02410 0.02500 Eigenvalues --- 0.02643 0.02691 0.02742 0.02838 0.03061 Eigenvalues --- 0.03426 0.03525 0.03637 0.04244 0.04327 Eigenvalues --- 0.05050 0.05219 0.05331 0.05412 0.05462 Eigenvalues --- 0.07084 0.07137 0.08548 0.09144 0.11706 Eigenvalues --- 0.11873 0.12577 0.12817 0.13188 0.13313 Eigenvalues --- 0.14064 0.14199 0.14419 0.14526 0.14829 Eigenvalues --- 0.15041 0.15634 0.15885 0.15990 0.16022 Eigenvalues --- 0.16043 0.16146 0.16274 0.16628 0.16846 Eigenvalues --- 0.17306 0.18599 0.18767 0.19399 0.19674 Eigenvalues --- 0.19816 0.20286 0.21905 0.22048 0.23468 Eigenvalues --- 0.28436 0.32143 0.32392 0.33572 0.33712 Eigenvalues --- 0.33818 0.33916 0.33928 0.33972 0.34039 Eigenvalues --- 0.34082 0.34124 0.34221 0.34420 0.34452 Eigenvalues --- 0.34693 0.34931 0.35092 0.35126 0.35131 Eigenvalues --- 0.35157 0.35188 0.36202 0.38099 0.41428 Eigenvalues --- 0.41699 0.45544 0.45725 0.46585 0.59787 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.50021955D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12715 -0.26017 0.26286 -0.25952 0.12967 Iteration 1 RMS(Cart)= 0.00477495 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53149 0.00000 0.00000 0.00000 0.00000 2.53149 R2 2.84031 0.00000 0.00000 -0.00001 -0.00001 2.84030 R3 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R4 2.86283 0.00000 0.00000 0.00001 0.00001 2.86283 R5 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R6 2.07880 0.00000 -0.00001 0.00000 0.00000 2.07880 R7 2.91584 0.00000 -0.00001 0.00000 0.00000 2.91583 R8 3.63913 0.00000 0.00004 -0.00001 0.00002 3.63915 R9 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 R10 2.07090 0.00000 0.00000 0.00000 0.00000 2.07090 R11 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 R12 3.57803 0.00000 0.00004 -0.00001 0.00003 3.57806 R13 3.57900 0.00000 -0.00002 0.00000 -0.00002 3.57898 R14 3.58638 0.00000 0.00000 0.00000 0.00001 3.58638 R15 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R16 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R17 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R19 2.07223 0.00000 0.00000 0.00000 0.00000 2.07222 R20 2.07089 0.00000 -0.00001 0.00000 0.00000 2.07089 R21 2.66196 0.00000 -0.00002 0.00000 -0.00003 2.66193 R22 2.65874 0.00000 0.00004 0.00000 0.00004 2.65877 R23 2.63646 0.00000 0.00002 0.00000 0.00002 2.63648 R24 2.05757 0.00000 -0.00003 0.00000 -0.00003 2.05754 R25 2.63897 0.00000 -0.00002 0.00000 -0.00002 2.63895 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63641 0.00000 0.00002 0.00000 0.00002 2.63642 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63959 0.00000 -0.00002 0.00000 -0.00002 2.63957 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05521 0.00000 0.00001 0.00000 0.00001 2.05522 R32 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R33 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R34 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 A1 2.17749 0.00000 0.00001 0.00001 0.00001 2.17750 A2 2.08474 0.00000 -0.00002 0.00000 -0.00002 2.08472 A3 2.02051 0.00000 0.00002 0.00000 0.00001 2.02052 A4 2.21314 0.00001 -0.00002 0.00000 -0.00003 2.21312 A5 2.04702 0.00006 0.00001 0.00000 0.00002 2.04703 A6 2.02177 -0.00001 0.00001 0.00000 0.00001 2.02178 A7 1.87341 0.00002 0.00004 0.00001 0.00005 1.87346 A8 1.98316 -0.00025 0.00000 -0.00001 -0.00001 1.98315 A9 1.94557 0.00029 -0.00002 0.00001 0.00000 1.94557 A10 1.89042 -0.00080 0.00000 -0.00002 -0.00001 1.89041 A11 1.79376 0.00084 0.00000 -0.00001 0.00000 1.79375 A12 1.96434 -0.00004 -0.00002 0.00001 -0.00002 1.96433 A13 1.93691 0.00000 -0.00001 0.00001 0.00000 1.93691 A14 1.94169 0.00000 0.00001 0.00000 0.00002 1.94171 A15 1.94741 0.00000 -0.00001 0.00000 0.00000 1.94741 A16 1.88644 0.00000 0.00001 -0.00001 0.00001 1.88645 A17 1.87109 0.00000 -0.00002 0.00000 -0.00002 1.87107 A18 1.87720 0.00000 0.00000 0.00000 0.00000 1.87720 A19 1.94717 -0.00001 -0.00005 0.00001 -0.00004 1.94713 A20 1.90568 0.00000 0.00004 0.00001 0.00005 1.90574 A21 1.88725 0.00000 0.00013 0.00000 0.00013 1.88738 A22 1.91026 0.00000 -0.00008 0.00000 -0.00009 1.91017 A23 1.91077 0.00000 -0.00007 -0.00002 -0.00009 1.91069 A24 1.90210 0.00000 0.00003 0.00000 0.00004 1.90214 A25 1.93366 0.00000 -0.00015 0.00000 -0.00015 1.93351 A26 1.92774 0.00000 0.00002 0.00002 0.00004 1.92778 A27 1.96534 0.00000 0.00011 0.00000 0.00011 1.96546 A28 1.87681 0.00000 0.00011 -0.00001 0.00010 1.87691 A29 1.87887 0.00000 -0.00002 -0.00001 -0.00003 1.87884 A30 1.87808 0.00000 -0.00008 0.00000 -0.00008 1.87800 A31 1.93534 0.00000 0.00002 0.00001 0.00003 1.93537 A32 1.95391 0.00000 0.00018 0.00002 0.00020 1.95410 A33 1.93384 0.00000 -0.00012 -0.00001 -0.00013 1.93371 A34 1.87531 0.00000 0.00004 0.00000 0.00004 1.87534 A35 1.88452 0.00000 -0.00002 -0.00001 -0.00003 1.88449 A36 1.87804 0.00000 -0.00010 -0.00001 -0.00011 1.87793 A37 2.10483 0.00001 0.00013 0.00001 0.00014 2.10497 A38 2.13332 -0.00001 -0.00014 -0.00001 -0.00015 2.13317 A39 2.04497 0.00000 0.00001 0.00000 0.00000 2.04498 A40 2.12324 0.00000 -0.00001 0.00000 -0.00001 2.12323 A41 2.09176 0.00000 -0.00003 0.00000 -0.00003 2.09173 A42 2.06818 0.00000 0.00004 0.00000 0.00004 2.06821 A43 2.09386 0.00000 0.00001 0.00000 0.00001 2.09387 A44 2.09380 0.00000 -0.00001 0.00000 -0.00001 2.09380 A45 2.09552 0.00000 0.00000 0.00000 0.00000 2.09551 A46 2.08726 0.00000 0.00001 0.00000 0.00001 2.08727 A47 2.09759 0.00000 0.00001 0.00000 0.00001 2.09760 A48 2.09833 0.00000 -0.00001 0.00000 -0.00001 2.09832 A49 2.09506 0.00000 -0.00001 0.00000 -0.00001 2.09505 A50 2.09560 0.00000 0.00000 0.00000 -0.00001 2.09559 A51 2.09252 0.00000 0.00001 0.00000 0.00002 2.09254 A52 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A53 2.09077 0.00000 0.00000 0.00000 0.00000 2.09076 A54 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A55 1.94597 0.00000 0.00000 0.00000 0.00000 1.94598 A56 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A57 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A58 1.85780 0.00000 -0.00001 0.00000 0.00000 1.85780 A59 1.88267 0.00000 0.00000 0.00000 0.00000 1.88267 A60 1.88320 0.00000 0.00000 0.00000 0.00000 1.88320 D1 3.12594 0.00060 -0.00002 0.00001 -0.00002 3.12592 D2 0.04074 -0.00060 0.00000 -0.00002 -0.00002 0.04072 D3 -0.04933 0.00060 -0.00002 0.00001 0.00000 -0.04933 D4 -3.13452 -0.00060 0.00000 -0.00001 -0.00001 -3.13453 D5 2.06913 0.00000 0.00003 -0.00001 0.00003 2.06916 D6 -2.14049 0.00000 0.00003 0.00000 0.00003 -2.14046 D7 -0.03548 0.00000 0.00003 0.00000 0.00003 -0.03545 D8 -1.03991 0.00000 0.00003 -0.00001 0.00002 -1.03989 D9 1.03366 0.00000 0.00003 -0.00001 0.00002 1.03368 D10 3.13867 0.00000 0.00003 -0.00001 0.00002 3.13869 D11 3.05432 -0.00236 0.00000 0.00000 0.00000 3.05432 D12 0.96471 -0.00122 -0.00003 0.00002 -0.00001 0.96470 D13 -1.27719 -0.00121 0.00002 0.00000 0.00002 -1.27717 D14 -0.14296 -0.00117 -0.00002 0.00003 0.00001 -0.14295 D15 -2.23257 -0.00003 -0.00005 0.00004 -0.00001 -2.23258 D16 1.80872 -0.00002 0.00000 0.00003 0.00003 1.80874 D17 0.98724 -0.00027 0.00048 0.00001 0.00049 0.98774 D18 3.08838 -0.00027 0.00050 0.00001 0.00051 3.08889 D19 -1.09829 -0.00028 0.00052 0.00000 0.00052 -1.09777 D20 -1.09268 0.00040 0.00043 0.00002 0.00044 -1.09224 D21 1.00845 0.00040 0.00045 0.00001 0.00046 1.00891 D22 3.10497 0.00040 0.00046 0.00001 0.00047 3.10544 D23 -3.06369 -0.00012 0.00043 0.00003 0.00046 -3.06323 D24 -0.96256 -0.00012 0.00046 0.00003 0.00048 -0.96208 D25 1.13396 -0.00012 0.00047 0.00002 0.00049 1.13445 D26 1.20920 -0.00024 -0.00043 0.00005 -0.00038 1.20882 D27 -0.90451 -0.00024 -0.00032 0.00004 -0.00028 -0.90479 D28 -2.97182 -0.00025 -0.00046 0.00003 -0.00043 -2.97224 D29 -3.07243 0.00036 -0.00038 0.00006 -0.00033 -3.07275 D30 1.09705 0.00036 -0.00028 0.00005 -0.00023 1.09682 D31 -0.97026 0.00036 -0.00042 0.00004 -0.00037 -0.97063 D32 -1.04270 -0.00012 -0.00039 0.00004 -0.00035 -1.04305 D33 3.12678 -0.00012 -0.00028 0.00003 -0.00025 3.12653 D34 1.05947 -0.00012 -0.00042 0.00002 -0.00040 1.05907 D35 3.09681 0.00000 -0.00122 -0.00003 -0.00125 3.09556 D36 -1.10863 0.00000 -0.00116 -0.00003 -0.00119 -1.10982 D37 0.99150 0.00000 -0.00117 -0.00002 -0.00119 0.99031 D38 -1.07533 0.00000 -0.00125 -0.00002 -0.00127 -1.07660 D39 1.00242 0.00000 -0.00119 -0.00002 -0.00121 1.00121 D40 3.10255 0.00000 -0.00120 -0.00001 -0.00121 3.10134 D41 1.00849 0.00000 -0.00130 -0.00003 -0.00133 1.00716 D42 3.08624 0.00000 -0.00125 -0.00003 -0.00127 3.08497 D43 -1.09682 0.00000 -0.00126 -0.00001 -0.00127 -1.09809 D44 -3.13843 0.00000 0.00016 -0.00002 0.00014 -3.13829 D45 -1.04428 0.00000 0.00034 0.00000 0.00034 -1.04394 D46 1.05232 0.00000 0.00025 0.00000 0.00025 1.05257 D47 1.00873 0.00000 0.00024 -0.00003 0.00021 1.00894 D48 3.10289 0.00000 0.00042 -0.00002 0.00041 3.10330 D49 -1.08370 0.00000 0.00034 -0.00002 0.00032 -1.08339 D50 -1.08042 0.00000 0.00036 -0.00001 0.00035 -1.08008 D51 1.01373 0.00000 0.00054 0.00001 0.00055 1.01428 D52 3.11032 0.00000 0.00045 0.00000 0.00046 3.11078 D53 1.20347 0.00001 0.00729 0.00003 0.00732 1.21079 D54 -1.92581 0.00001 0.00778 0.00002 0.00780 -1.91801 D55 -2.95496 0.00000 0.00727 0.00003 0.00730 -2.94766 D56 0.19895 0.00000 0.00775 0.00003 0.00778 0.20673 D57 -0.86612 0.00000 0.00715 0.00002 0.00717 -0.85896 D58 2.28779 0.00000 0.00763 0.00001 0.00764 2.29543 D59 -3.12863 0.00000 0.00060 0.00000 0.00060 -3.12803 D60 0.01695 0.00000 0.00076 0.00000 0.00076 0.01771 D61 0.00126 0.00000 0.00014 0.00000 0.00015 0.00140 D62 -3.13635 0.00000 0.00029 0.00001 0.00031 -3.13605 D63 3.12905 0.00000 -0.00060 0.00001 -0.00059 3.12845 D64 -0.01542 0.00000 -0.00068 0.00001 -0.00067 -0.01608 D65 -0.00063 0.00000 -0.00013 0.00000 -0.00013 -0.00077 D66 3.13809 0.00000 -0.00021 0.00000 -0.00021 3.13788 D67 -0.00114 0.00000 -0.00006 -0.00001 -0.00007 -0.00121 D68 -3.14007 0.00000 0.00001 0.00000 0.00001 -3.14006 D69 3.13651 0.00000 -0.00021 -0.00002 -0.00022 3.13629 D70 -0.00241 0.00000 -0.00014 -0.00001 -0.00014 -0.00255 D71 0.00037 0.00000 -0.00004 0.00001 -0.00003 0.00033 D72 -3.14001 0.00000 0.00003 0.00001 0.00003 -3.13998 D73 3.13929 0.00000 -0.00011 0.00000 -0.00011 3.13918 D74 -0.00109 0.00000 -0.00004 0.00000 -0.00005 -0.00113 D75 0.00024 0.00000 0.00005 0.00000 0.00005 0.00029 D76 -3.13994 0.00000 0.00011 -0.00001 0.00010 -3.13984 D77 3.14062 0.00000 -0.00002 0.00000 -0.00002 3.14060 D78 0.00044 0.00000 0.00004 0.00000 0.00004 0.00047 D79 -0.00010 0.00000 0.00004 0.00000 0.00004 -0.00006 D80 -3.13885 0.00000 0.00011 0.00000 0.00011 -3.13874 D81 3.14009 0.00000 -0.00002 0.00000 -0.00002 3.14007 D82 0.00133 0.00000 0.00006 0.00000 0.00006 0.00139 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.024590 0.001800 NO RMS Displacement 0.004775 0.001200 NO Predicted change in Energy=-9.878823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649834 -0.094507 0.770454 2 6 0 0.649454 0.231452 0.758146 3 6 0 1.611314 0.171303 1.927020 4 1 0 2.611110 0.421038 1.542110 5 6 0 1.682878 -1.216220 2.598202 6 1 0 1.953097 -1.991032 1.870345 7 1 0 2.427156 -1.230529 3.402430 8 1 0 0.719344 -1.503125 3.034375 9 14 0 1.275574 1.585981 3.189754 10 6 0 -0.363059 1.329183 4.102997 11 1 0 -0.519033 2.115698 4.850941 12 1 0 -1.202991 1.369947 3.401014 13 1 0 -0.410289 0.364177 4.620696 14 6 0 1.233205 3.242299 2.272300 15 1 0 1.046685 4.069439 2.967262 16 1 0 2.179456 3.451120 1.759001 17 1 0 0.438507 3.248856 1.517757 18 6 0 2.701003 1.610393 4.442481 19 6 0 3.992023 2.016705 4.052065 20 6 0 5.059132 2.027790 4.950754 21 6 0 4.860301 1.630718 6.274737 22 6 0 3.591564 1.224401 6.689002 23 6 0 2.529308 1.215849 5.782032 24 1 0 1.549401 0.897455 6.130210 25 1 0 3.427650 0.915227 7.718491 26 1 0 5.688981 1.639437 6.978284 27 1 0 6.044253 2.348044 4.620202 28 1 0 4.172830 2.335809 3.026894 29 6 0 -1.568629 0.001171 -0.415186 30 1 0 -1.975248 -0.982104 -0.689919 31 1 0 -2.432253 0.646890 -0.203757 32 1 0 -1.050771 0.407505 -1.291118 33 1 0 -1.095330 -0.489051 1.685261 34 1 0 1.057080 0.629312 -0.173824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339608 0.000000 3 C 2.553643 1.514946 0.000000 4 H 3.390427 2.120999 1.100053 0.000000 5 C 3.168666 2.559204 1.542993 2.158138 0.000000 6 H 3.403207 2.806405 2.189913 2.521666 1.096871 7 H 4.205438 3.505688 2.192615 2.494454 1.095873 8 H 2.997364 2.862667 2.196715 3.083511 1.095883 9 Si 3.519127 2.852980 1.925755 2.419810 2.892778 10 C 3.635242 3.663090 3.158118 4.028468 3.595740 11 H 4.642466 4.654752 4.107111 4.859839 4.585294 12 H 3.061120 3.422350 3.395544 4.347795 3.957399 13 H 3.884860 4.007489 3.373421 4.313905 3.312021 14 C 4.115295 3.420326 3.113391 3.223556 4.492973 15 H 5.004257 4.446136 4.073864 4.217738 5.336585 16 H 4.642583 3.702550 3.332899 3.068349 4.768114 17 H 3.594583 3.118691 3.318781 3.566140 4.759488 18 C 5.255338 4.436739 3.096117 3.136048 3.525292 19 C 6.064076 5.020936 3.686339 3.279169 4.230564 20 C 7.387242 6.344293 4.947420 4.493698 5.239962 21 C 7.977163 7.079686 5.620360 5.377727 5.631873 22 C 7.399878 6.694551 5.263732 5.300678 5.131702 23 C 6.077820 5.453652 4.098158 4.314552 4.094896 24 H 5.877721 5.487489 4.265903 4.733377 4.118315 25 H 8.119154 7.525446 6.115034 6.249692 5.814178 26 H 9.040149 8.128307 6.655678 6.364729 6.587015 27 H 8.099223 6.964143 5.625156 4.997447 5.984485 28 H 5.852866 4.689319 3.529330 2.882690 4.358962 29 C 1.503023 2.519847 3.953089 4.634383 4.597264 30 H 2.162692 3.233987 4.587172 5.290126 4.924269 31 H 2.162354 3.254960 4.595305 5.341776 5.315680 32 H 2.159362 2.668566 4.183169 4.629983 5.023558 33 H 1.091332 2.103079 2.796505 3.819222 3.013416 34 H 2.080655 1.092253 2.220471 2.324396 3.388471 6 7 8 9 10 6 H 0.000000 7 H 1.774931 0.000000 8 H 1.764984 1.768161 0.000000 9 Si 3.872325 3.050262 3.142628 0.000000 10 C 4.623110 3.850743 3.214890 1.893430 0.000000 11 H 5.644520 4.687798 4.234308 2.502150 1.096519 12 H 4.857985 4.465472 3.476253 2.496916 1.095412 13 H 4.324006 3.475392 2.698017 2.526368 1.096120 14 C 5.297883 4.765385 4.833618 1.893913 3.091848 15 H 6.225280 5.494063 5.582573 2.503888 3.284246 16 H 5.447996 4.967902 5.320061 2.518492 4.057255 17 H 5.465778 5.250867 4.996031 2.502281 3.318301 18 C 4.488375 3.037686 3.950155 1.897832 3.095610 19 C 4.997907 3.662699 4.912771 2.882394 4.409310 20 C 5.940312 4.465563 5.913851 4.196621 5.532350 21 C 6.400592 4.728327 6.121147 4.729628 5.664880 22 C 6.020219 4.264280 5.389373 4.211803 4.726250 23 C 5.090913 3.414338 4.268302 2.903231 3.346310 24 H 5.162632 3.569251 4.004494 3.032379 2.820192 25 H 6.694883 4.922768 5.926575 5.058735 5.254773 26 H 7.295764 5.626984 7.080071 5.816698 6.707512 27 H 6.567104 5.231878 6.760252 5.036588 6.508397 28 H 4.998637 3.988379 5.163723 2.997141 4.769233 29 C 4.647051 5.661940 4.404225 4.857644 4.861172 30 H 4.796330 6.015828 4.626300 5.675806 5.559968 31 H 5.521941 6.335861 5.004061 5.113296 4.826512 32 H 4.977053 6.067003 5.049130 5.184487 5.515335 33 H 3.403397 3.988278 2.478204 3.491482 3.112498 34 H 3.442045 4.257429 3.867026 3.503800 4.560462 11 12 13 14 15 11 H 0.000000 12 H 1.768115 0.000000 13 H 1.769934 1.768495 0.000000 14 C 3.314959 3.273339 4.061972 0.000000 15 H 3.133181 3.540684 4.311100 1.096322 0.000000 16 H 4.315703 4.297493 4.942196 1.096574 1.767875 17 H 3.648431 3.125936 4.320887 1.095866 1.773217 18 C 3.284936 4.047670 3.356330 3.086621 3.310581 19 C 4.582317 5.275446 4.736511 3.504386 3.750404 20 C 5.579751 6.484493 5.726353 4.825647 4.919584 21 C 5.585663 6.714894 5.667371 5.636712 5.606284 22 C 4.590194 5.815480 4.586142 5.398243 5.331229 23 C 3.311955 4.429791 3.273420 4.254950 4.273649 24 H 2.720122 3.904795 2.530495 4.525675 4.507598 25 H 5.023971 6.347458 4.962839 6.316000 6.179987 26 H 6.579654 7.769734 6.662252 6.676031 6.598797 27 H 6.571450 7.413882 6.752544 5.427570 5.538149 28 H 5.038767 5.474698 5.237606 3.167417 3.575166 29 C 5.771045 4.070702 5.180118 5.057446 5.901831 30 H 6.512915 4.781658 5.697736 6.075730 6.930017 31 H 5.600695 3.876632 5.238665 5.128605 5.819983 32 H 6.397309 4.792241 5.946565 5.094169 5.995238 33 H 4.139851 2.532049 3.132739 4.437304 5.197267 34 H 5.471904 4.293708 5.021044 3.583607 4.658433 16 17 18 19 20 16 H 0.000000 17 H 1.769184 0.000000 18 C 3.295656 4.044435 0.000000 19 C 3.255931 4.535238 1.408633 0.000000 20 C 4.528321 5.884441 2.448129 1.395166 0.000000 21 C 5.558117 6.693242 2.831986 2.417264 1.396471 22 C 5.590817 6.386076 2.447233 2.782365 2.412612 23 C 4.615584 5.166102 1.406962 2.402851 2.783933 24 H 5.101533 5.295082 2.164000 3.396735 3.871303 25 H 6.595777 7.268419 3.426882 3.869684 3.399985 26 H 6.545218 7.744357 3.919076 3.403639 2.158334 27 H 4.933548 6.470009 3.428271 2.155044 1.087332 28 H 2.612472 4.129929 2.167116 1.088804 2.140478 29 C 5.538716 4.279290 6.664553 7.412122 8.765142 30 H 6.550744 5.347997 7.411470 8.190701 9.505743 31 H 5.743169 4.239705 6.990435 7.826860 9.197648 32 H 5.385275 4.263919 6.956788 7.521230 8.883536 33 H 5.123926 4.043844 5.140240 6.145058 7.407789 34 H 3.599742 3.179008 4.997526 5.328873 6.650824 21 22 23 24 25 21 C 0.000000 22 C 1.395135 0.000000 23 C 2.418347 1.396802 0.000000 24 H 3.394203 2.142328 1.087575 0.000000 25 H 2.156117 1.087338 2.155752 2.459832 0.000000 26 H 1.087090 2.157568 3.404993 4.290208 2.487168 27 H 2.157264 3.399735 3.871247 4.958631 4.301044 28 H 3.393856 3.870935 3.397979 4.310662 4.958270 29 C 9.420277 8.865290 7.528216 7.305315 9.589317 30 H 10.102376 9.502975 8.185851 7.903799 10.173128 31 H 9.804088 9.172242 7.795542 7.485686 9.857611 32 H 9.678801 9.268275 7.968679 7.878899 10.074081 33 H 7.811930 7.066846 5.729591 5.354864 7.670021 34 H 7.553227 7.340035 6.163091 6.328911 8.245604 26 27 28 29 30 26 H 0.000000 27 H 2.487749 0.000000 28 H 4.289188 2.457846 0.000000 29 C 10.489052 9.424378 7.089626 0.000000 30 H 11.154112 10.178392 7.913413 1.098930 0.000000 31 H 10.886749 9.900286 7.544314 1.098864 1.760349 32 H 10.738945 9.436565 7.046247 1.095692 1.774010 33 H 8.864166 8.224150 6.126445 2.208214 2.580472 34 H 8.580647 7.128016 4.781697 2.710565 3.472467 31 32 33 34 31 H 0.000000 32 H 1.774303 0.000000 33 H 2.578006 3.108800 0.000000 34 H 3.489505 2.395951 3.056109 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2993514 0.3002684 0.2977478 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5494376441 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000045 0.000074 -0.000125 Rot= 1.000000 -0.000027 -0.000019 -0.000038 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940536420 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693732 -0.002788530 -0.000714148 2 6 -0.000949390 0.003632219 0.000968110 3 6 -0.000254778 0.002080464 0.000316904 4 1 0.000511373 -0.002929089 -0.000570130 5 6 -0.000001924 -0.000000161 0.000001532 6 1 -0.000001857 -0.000001241 0.000002697 7 1 -0.000002177 -0.000000114 0.000003201 8 1 -0.000002274 0.000000910 0.000001448 9 14 0.000000536 -0.000000082 -0.000001898 10 6 0.000001018 0.000002801 -0.000001789 11 1 0.000000081 0.000003342 -0.000002100 12 1 0.000000161 0.000002478 -0.000002131 13 1 -0.000001891 0.000002715 -0.000001118 14 6 0.000003363 -0.000001197 -0.000001028 15 1 0.000002650 0.000000275 -0.000002627 16 1 0.000003356 -0.000001015 -0.000001666 17 1 0.000003164 0.000000096 -0.000002860 18 6 -0.000000702 -0.000000269 0.000000856 19 6 0.000000663 -0.000002130 0.000000539 20 6 -0.000000340 -0.000002559 0.000000360 21 6 -0.000003084 -0.000000014 0.000002905 22 6 -0.000001209 0.000000532 0.000001194 23 6 -0.000002118 0.000002011 0.000001083 24 1 -0.000002471 0.000001736 -0.000000934 25 1 -0.000003025 0.000001627 0.000001201 26 1 -0.000002016 -0.000000773 0.000002207 27 1 0.000000305 -0.000003132 0.000001908 28 1 0.000001217 -0.000000848 0.000002363 29 6 0.000001480 0.000000119 -0.000001038 30 1 0.000000594 0.000000406 -0.000000901 31 1 0.000001833 0.000001159 -0.000002286 32 1 0.000002245 -0.000000920 -0.000001359 33 1 -0.000000485 0.000001382 -0.000000404 34 1 0.000001971 -0.000002198 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632219 RMS 0.000606006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353424 RMS 0.000283298 Search for a local minimum. Step number 9 out of a maximum of 186 on scan point 36 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.34D-08 DEPred=-9.88D-08 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.89D-02 DXMaxT set to 3.41D-01 ITU= 0 0 0 -1 0 0 1 1 0 Eigenvalues --- 0.00020 0.00120 0.00154 0.00252 0.00260 Eigenvalues --- 0.00330 0.00994 0.01226 0.01959 0.02009 Eigenvalues --- 0.02087 0.02136 0.02145 0.02411 0.02500 Eigenvalues --- 0.02642 0.02676 0.02741 0.02827 0.03059 Eigenvalues --- 0.03436 0.03508 0.03615 0.04220 0.04311 Eigenvalues --- 0.05037 0.05190 0.05323 0.05410 0.05451 Eigenvalues --- 0.07067 0.07137 0.08496 0.09015 0.11644 Eigenvalues --- 0.11815 0.12457 0.12732 0.12977 0.13179 Eigenvalues --- 0.14067 0.14188 0.14400 0.14506 0.14778 Eigenvalues --- 0.14918 0.15486 0.15877 0.15982 0.16023 Eigenvalues --- 0.16036 0.16080 0.16262 0.16617 0.16822 Eigenvalues --- 0.17289 0.18313 0.18742 0.19365 0.19580 Eigenvalues --- 0.19818 0.20273 0.21896 0.22044 0.23467 Eigenvalues --- 0.28344 0.32131 0.32334 0.33563 0.33703 Eigenvalues --- 0.33811 0.33896 0.33926 0.33962 0.34028 Eigenvalues --- 0.34077 0.34114 0.34222 0.34420 0.34441 Eigenvalues --- 0.34685 0.34928 0.35098 0.35125 0.35131 Eigenvalues --- 0.35157 0.35184 0.36182 0.37371 0.41424 Eigenvalues --- 0.41614 0.45512 0.45700 0.46576 0.59761 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.46569238D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30557 -0.22126 -0.08803 0.04827 -0.04455 Iteration 1 RMS(Cart)= 0.00305852 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53149 0.00000 0.00000 0.00000 0.00000 2.53149 R2 2.84030 0.00000 0.00000 0.00000 0.00000 2.84030 R3 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R4 2.86283 0.00000 0.00000 0.00000 0.00000 2.86283 R5 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R6 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 R7 2.91583 0.00000 0.00000 0.00000 0.00000 2.91583 R8 3.63915 0.00000 0.00002 0.00000 0.00002 3.63917 R9 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 R10 2.07090 0.00000 0.00000 0.00000 0.00000 2.07090 R11 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 R12 3.57806 0.00000 0.00002 0.00000 0.00002 3.57809 R13 3.57898 0.00000 -0.00001 0.00000 -0.00001 3.57896 R14 3.58638 0.00000 0.00000 0.00000 0.00000 3.58638 R15 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R16 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R17 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R19 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R20 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R21 2.66193 0.00000 -0.00002 0.00000 -0.00002 2.66191 R22 2.65877 0.00000 0.00003 0.00000 0.00002 2.65879 R23 2.63648 0.00000 0.00002 0.00000 0.00001 2.63649 R24 2.05754 0.00000 -0.00002 0.00000 -0.00002 2.05752 R25 2.63895 0.00000 -0.00002 0.00000 -0.00001 2.63893 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63642 0.00000 0.00001 0.00000 0.00001 2.63644 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63957 0.00000 -0.00002 0.00000 -0.00001 2.63956 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05522 0.00000 0.00001 0.00000 0.00001 2.05523 R32 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R33 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R34 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 A1 2.17750 0.00000 0.00000 0.00000 0.00001 2.17751 A2 2.08472 0.00000 -0.00001 0.00000 -0.00001 2.08471 A3 2.02052 0.00000 0.00001 0.00000 0.00001 2.02052 A4 2.21312 0.00001 -0.00001 0.00000 -0.00001 2.21310 A5 2.04703 0.00005 0.00001 0.00000 0.00001 2.04704 A6 2.02178 -0.00001 0.00001 0.00000 0.00000 2.02179 A7 1.87346 0.00002 0.00003 0.00000 0.00003 1.87349 A8 1.98315 -0.00025 0.00000 0.00000 0.00000 1.98315 A9 1.94557 0.00029 -0.00001 0.00001 0.00000 1.94557 A10 1.89041 -0.00080 -0.00001 0.00000 -0.00001 1.89040 A11 1.79375 0.00083 -0.00001 0.00000 -0.00001 1.79375 A12 1.96433 -0.00004 0.00000 0.00000 0.00000 1.96432 A13 1.93691 0.00000 0.00000 0.00000 0.00000 1.93691 A14 1.94171 0.00000 0.00001 0.00000 0.00001 1.94172 A15 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A16 1.88645 0.00000 0.00000 0.00000 0.00000 1.88645 A17 1.87107 0.00000 -0.00001 0.00000 -0.00001 1.87106 A18 1.87720 0.00000 0.00000 0.00000 0.00000 1.87721 A19 1.94713 0.00000 -0.00003 0.00000 -0.00002 1.94711 A20 1.90574 0.00000 0.00003 -0.00001 0.00002 1.90576 A21 1.88738 0.00000 0.00008 0.00000 0.00007 1.88746 A22 1.91017 0.00000 -0.00005 0.00000 -0.00005 1.91012 A23 1.91069 0.00000 -0.00004 0.00001 -0.00004 1.91065 A24 1.90214 0.00000 0.00002 0.00000 0.00002 1.90216 A25 1.93351 0.00000 -0.00010 0.00001 -0.00009 1.93343 A26 1.92778 0.00000 0.00002 0.00000 0.00002 1.92780 A27 1.96546 0.00000 0.00007 0.00000 0.00007 1.96553 A28 1.87691 0.00000 0.00007 0.00000 0.00007 1.87698 A29 1.87884 0.00000 -0.00002 0.00000 -0.00001 1.87883 A30 1.87800 0.00000 -0.00005 -0.00001 -0.00005 1.87794 A31 1.93537 0.00000 0.00002 0.00000 0.00002 1.93539 A32 1.95410 0.00000 0.00012 0.00000 0.00012 1.95422 A33 1.93371 0.00000 -0.00008 0.00000 -0.00008 1.93363 A34 1.87534 0.00000 0.00002 0.00000 0.00003 1.87537 A35 1.88449 0.00000 -0.00002 0.00000 -0.00002 1.88447 A36 1.87793 0.00000 -0.00007 0.00000 -0.00007 1.87786 A37 2.10497 0.00000 0.00008 0.00000 0.00008 2.10505 A38 2.13317 0.00000 -0.00009 0.00000 -0.00008 2.13308 A39 2.04498 0.00000 0.00000 0.00000 0.00000 2.04498 A40 2.12323 0.00000 -0.00001 0.00000 -0.00001 2.12322 A41 2.09173 0.00000 -0.00002 0.00000 -0.00002 2.09171 A42 2.06821 0.00000 0.00002 0.00000 0.00003 2.06824 A43 2.09387 0.00000 0.00000 0.00000 0.00000 2.09388 A44 2.09380 0.00000 -0.00001 0.00000 0.00000 2.09379 A45 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A46 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A47 2.09760 0.00000 0.00001 0.00000 0.00000 2.09760 A48 2.09832 0.00000 -0.00001 0.00000 -0.00001 2.09831 A49 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09504 A50 2.09559 0.00000 -0.00001 0.00000 0.00000 2.09559 A51 2.09254 0.00000 0.00001 0.00000 0.00001 2.09255 A52 2.12197 0.00000 0.00000 0.00000 0.00000 2.12197 A53 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A54 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A55 1.94598 0.00000 0.00000 0.00000 0.00000 1.94598 A56 1.94557 0.00000 0.00000 0.00000 0.00000 1.94557 A57 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A58 1.85780 0.00000 0.00000 0.00000 0.00000 1.85780 A59 1.88267 0.00000 0.00000 0.00000 0.00000 1.88266 A60 1.88320 0.00000 0.00000 0.00000 0.00000 1.88320 D1 3.12592 0.00060 -0.00001 0.00001 0.00000 3.12592 D2 0.04072 -0.00060 0.00000 -0.00001 -0.00001 0.04071 D3 -0.04933 0.00060 -0.00001 0.00001 0.00000 -0.04933 D4 -3.13453 -0.00060 0.00001 -0.00002 -0.00001 -3.13454 D5 2.06916 0.00000 0.00002 0.00000 0.00002 2.06917 D6 -2.14046 0.00000 0.00002 0.00000 0.00002 -2.14045 D7 -0.03545 0.00000 0.00002 0.00000 0.00002 -0.03543 D8 -1.03989 0.00000 0.00001 0.00000 0.00001 -1.03988 D9 1.03368 0.00000 0.00001 0.00000 0.00001 1.03369 D10 3.13869 0.00000 0.00001 0.00000 0.00001 3.13870 D11 3.05432 -0.00235 0.00000 0.00000 0.00000 3.05432 D12 0.96470 -0.00122 -0.00001 0.00000 -0.00001 0.96469 D13 -1.27717 -0.00121 0.00001 0.00000 0.00001 -1.27716 D14 -0.14295 -0.00116 -0.00001 0.00002 0.00001 -0.14294 D15 -2.23258 -0.00003 -0.00002 0.00003 0.00000 -2.23258 D16 1.80874 -0.00002 -0.00001 0.00002 0.00001 1.80876 D17 0.98774 -0.00028 0.00032 -0.00001 0.00032 0.98805 D18 3.08889 -0.00028 0.00034 -0.00001 0.00033 3.08922 D19 -1.09777 -0.00028 0.00034 -0.00001 0.00034 -1.09743 D20 -1.09224 0.00040 0.00029 0.00000 0.00029 -1.09195 D21 1.00891 0.00040 0.00030 0.00000 0.00030 1.00921 D22 3.10544 0.00040 0.00031 0.00000 0.00031 3.10575 D23 -3.06323 -0.00012 0.00030 0.00000 0.00031 -3.06292 D24 -0.96208 -0.00012 0.00032 0.00000 0.00032 -0.96176 D25 1.13445 -0.00012 0.00032 0.00000 0.00032 1.13478 D26 1.20882 -0.00024 -0.00022 0.00000 -0.00022 1.20860 D27 -0.90479 -0.00024 -0.00016 0.00000 -0.00016 -0.90495 D28 -2.97224 -0.00024 -0.00025 0.00001 -0.00024 -2.97248 D29 -3.07275 0.00036 -0.00019 0.00000 -0.00019 -3.07295 D30 1.09682 0.00036 -0.00013 0.00000 -0.00013 1.09669 D31 -0.97063 0.00036 -0.00022 0.00001 -0.00021 -0.97084 D32 -1.04305 -0.00012 -0.00021 0.00000 -0.00021 -1.04326 D33 3.12653 -0.00012 -0.00014 -0.00001 -0.00015 3.12638 D34 1.05907 -0.00012 -0.00023 0.00000 -0.00023 1.05885 D35 3.09556 0.00000 -0.00076 -0.00001 -0.00077 3.09479 D36 -1.10982 0.00000 -0.00073 -0.00001 -0.00073 -1.11055 D37 0.99031 0.00000 -0.00073 -0.00002 -0.00074 0.98957 D38 -1.07660 0.00000 -0.00078 -0.00001 -0.00079 -1.07739 D39 1.00121 0.00000 -0.00074 -0.00001 -0.00075 1.00045 D40 3.10134 0.00000 -0.00074 -0.00002 -0.00076 3.10058 D41 1.00716 0.00000 -0.00081 -0.00001 -0.00082 1.00634 D42 3.08497 0.00000 -0.00078 -0.00001 -0.00078 3.08418 D43 -1.09809 0.00000 -0.00077 -0.00002 -0.00079 -1.09888 D44 -3.13829 0.00000 0.00012 0.00001 0.00013 -3.13816 D45 -1.04394 0.00000 0.00024 0.00002 0.00026 -1.04368 D46 1.05257 0.00000 0.00018 0.00001 0.00019 1.05276 D47 1.00894 0.00000 0.00016 0.00001 0.00017 1.00912 D48 3.10330 0.00000 0.00029 0.00001 0.00030 3.10360 D49 -1.08339 0.00000 0.00023 0.00001 0.00024 -1.08315 D50 -1.08008 0.00000 0.00024 0.00000 0.00024 -1.07984 D51 1.01428 0.00000 0.00036 0.00001 0.00037 1.01464 D52 3.11078 0.00000 0.00030 0.00000 0.00030 3.11108 D53 1.21079 0.00000 0.00465 0.00003 0.00468 1.21547 D54 -1.91801 0.00000 0.00496 0.00005 0.00500 -1.91301 D55 -2.94766 0.00000 0.00464 0.00004 0.00468 -2.94298 D56 0.20673 0.00000 0.00494 0.00005 0.00499 0.21172 D57 -0.85896 0.00000 0.00456 0.00005 0.00460 -0.85435 D58 2.29543 0.00000 0.00486 0.00006 0.00492 2.30035 D59 -3.12803 0.00000 0.00039 0.00001 0.00040 -3.12763 D60 0.01771 0.00000 0.00048 0.00001 0.00050 0.01821 D61 0.00140 0.00000 0.00009 0.00000 0.00010 0.00150 D62 -3.13605 0.00000 0.00019 0.00000 0.00019 -3.13585 D63 3.12845 0.00000 -0.00038 -0.00001 -0.00040 3.12806 D64 -0.01608 0.00000 -0.00043 -0.00002 -0.00045 -0.01653 D65 -0.00077 0.00000 -0.00009 0.00000 -0.00009 -0.00086 D66 3.13788 0.00000 -0.00014 -0.00001 -0.00014 3.13774 D67 -0.00121 0.00000 -0.00004 0.00000 -0.00004 -0.00125 D68 -3.14006 0.00000 0.00001 0.00000 0.00001 -3.14005 D69 3.13629 0.00000 -0.00013 0.00000 -0.00013 3.13616 D70 -0.00255 0.00000 -0.00009 0.00000 -0.00009 -0.00265 D71 0.00033 0.00000 -0.00003 0.00000 -0.00003 0.00030 D72 -3.13998 0.00000 0.00002 0.00000 0.00002 -3.13996 D73 3.13918 0.00000 -0.00007 0.00000 -0.00007 3.13910 D74 -0.00113 0.00000 -0.00003 0.00000 -0.00003 -0.00116 D75 0.00029 0.00000 0.00004 0.00000 0.00004 0.00032 D76 -3.13984 0.00000 0.00007 0.00000 0.00008 -3.13976 D77 3.14060 0.00000 -0.00001 0.00000 -0.00001 3.14059 D78 0.00047 0.00000 0.00003 0.00000 0.00003 0.00050 D79 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00003 D80 -3.13874 0.00000 0.00007 0.00000 0.00008 -3.13866 D81 3.14007 0.00000 -0.00001 0.00000 -0.00001 3.14006 D82 0.00139 0.00000 0.00004 0.00000 0.00004 0.00142 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.015754 0.001800 NO RMS Displacement 0.003058 0.001200 NO Predicted change in Energy=-1.798177D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,29) 1.503 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5149 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1001 -DE/DX = 0.0 ! ! R7 R(3,5) 1.543 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9258 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8934 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8939 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8978 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0954 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0959 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.407 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7615 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.4456 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7671 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.8022 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.2862 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.8396 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3414 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.6263 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 111.4729 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.3123 -DE/DX = -0.0008 ! ! A11 A(4,3,9) 102.7745 -DE/DX = 0.0008 ! ! A12 A(5,3,9) 112.5477 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9767 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.2516 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.5784 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0857 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2043 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5559 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.5622 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1906 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.1392 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4448 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.4742 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9845 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.7822 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.4538 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6123 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5393 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6497 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6013 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8883 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.962 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7934 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4493 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9733 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5975 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6061 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2215 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1685 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6522 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8475 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4999 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9701 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9657 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.064 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5916 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1836 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2248 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0376 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0687 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8936 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5799 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7918 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6281 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4962 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4731 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4267 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4441 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8688 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8996 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.1023 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) 2.3332 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) -2.8264 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) -179.5954 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 118.5539 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.6394 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -2.0311 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.5812 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2255 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.8338 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 174.9999 -DE/DX = -0.0024 ! ! D12 D(1,2,3,5) 55.273 -DE/DX = -0.0012 ! ! D13 D(1,2,3,9) -73.1764 -DE/DX = -0.0012 ! ! D14 D(34,2,3,4) -8.1905 -DE/DX = -0.0012 ! ! D15 D(34,2,3,5) -127.9174 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 103.6332 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 56.5931 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 176.9802 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -62.8974 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -62.5808 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 57.8064 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) 177.9287 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -175.5102 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -55.123 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 64.9993 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 69.2604 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -51.8405 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -170.297 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -176.0557 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 62.8434 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -55.6132 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -59.7621 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 179.1369 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 60.6804 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 177.3627 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -63.5879 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 56.7407 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.6845 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.3649 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.6935 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 57.7061 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 176.7555 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.9159 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.8108 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.8132 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.3076 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.8081 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.8057 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.0735 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.8838 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.1138 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.2346 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 69.3732 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -109.894 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -168.8883 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 11.8445 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -49.2145 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 131.5183 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2229 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.0146 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0803 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6822 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.2471 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.9215 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.044 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7874 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0693 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9119 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6962 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1464 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0191 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9075 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8616 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.065 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0164 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8993 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.943 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0272 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0032 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8365 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9127 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01203528 RMS(Int)= 0.00512915 Iteration 2 RMS(Cart)= 0.00010683 RMS(Int)= 0.00512893 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00512893 Iteration 1 RMS(Cart)= 0.00734316 RMS(Int)= 0.00311828 Iteration 2 RMS(Cart)= 0.00447451 RMS(Int)= 0.00346999 Iteration 3 RMS(Cart)= 0.00272427 RMS(Int)= 0.00396428 Iteration 4 RMS(Cart)= 0.00165785 RMS(Int)= 0.00433448 Iteration 5 RMS(Cart)= 0.00100859 RMS(Int)= 0.00457881 Iteration 6 RMS(Cart)= 0.00061349 RMS(Int)= 0.00473333 Iteration 7 RMS(Cart)= 0.00037313 RMS(Int)= 0.00482926 Iteration 8 RMS(Cart)= 0.00022692 RMS(Int)= 0.00488827 Iteration 9 RMS(Cart)= 0.00013800 RMS(Int)= 0.00492440 Iteration 10 RMS(Cart)= 0.00008392 RMS(Int)= 0.00494646 Iteration 11 RMS(Cart)= 0.00005104 RMS(Int)= 0.00495990 Iteration 12 RMS(Cart)= 0.00003104 RMS(Int)= 0.00496809 Iteration 13 RMS(Cart)= 0.00001887 RMS(Int)= 0.00497308 Iteration 14 RMS(Cart)= 0.00001148 RMS(Int)= 0.00497611 Iteration 15 RMS(Cart)= 0.00000698 RMS(Int)= 0.00497795 Iteration 16 RMS(Cart)= 0.00000424 RMS(Int)= 0.00497907 Iteration 17 RMS(Cart)= 0.00000258 RMS(Int)= 0.00497976 Iteration 18 RMS(Cart)= 0.00000157 RMS(Int)= 0.00498017 Iteration 19 RMS(Cart)= 0.00000095 RMS(Int)= 0.00498042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647584 -0.067517 0.781509 2 6 0 0.663497 0.207061 0.759703 3 6 0 1.623027 0.140917 1.930170 4 1 0 2.616192 0.429594 1.555259 5 6 0 1.696884 -1.243138 2.608228 6 1 0 1.978374 -2.019534 1.886346 7 1 0 2.433903 -1.249339 3.419226 8 1 0 0.731174 -1.533954 3.036941 9 14 0 1.275670 1.562425 3.182071 10 6 0 -0.363117 1.301577 4.093917 11 1 0 -0.525207 2.092005 4.836419 12 1 0 -1.201959 1.332627 3.390127 13 1 0 -0.405523 0.339706 4.617837 14 6 0 1.224359 3.211829 2.252696 15 1 0 1.031261 4.042723 2.941359 16 1 0 2.170099 3.423102 1.739460 17 1 0 0.430957 3.207821 1.496767 18 6 0 2.698340 1.605090 4.437455 19 6 0 3.986211 2.022283 4.048139 20 6 0 5.051443 2.046404 4.948816 21 6 0 4.853815 1.651882 6.273736 22 6 0 3.588150 1.235046 6.686971 23 6 0 2.527773 1.213468 5.778022 24 1 0 1.550209 0.887114 6.125432 25 1 0 3.425167 0.927835 7.717196 26 1 0 5.681021 1.670758 6.978825 27 1 0 6.034134 2.374859 4.619072 28 1 0 4.165924 2.339779 3.022285 29 6 0 -1.569176 0.057696 -0.399232 30 1 0 -2.015812 -0.910393 -0.665940 31 1 0 -2.405517 0.738076 -0.186422 32 1 0 -1.041060 0.438550 -1.280511 33 1 0 -1.102683 -0.439232 1.701167 34 1 0 1.073928 0.603511 -0.171635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339702 0.000000 3 C 2.553144 1.514948 0.000000 4 H 3.390877 2.120248 1.100122 0.000000 5 C 3.196172 2.566712 1.542993 2.179886 0.000000 6 H 3.453505 2.820631 2.189919 2.552383 1.096877 7 H 4.224904 3.511197 2.192629 2.515237 1.095880 8 H 3.022977 2.867321 2.196711 3.099064 1.095885 9 Si 3.481136 2.842469 1.925772 2.393078 2.894461 10 C 3.595467 3.656348 3.158116 4.010164 3.595337 11 H 4.595737 4.646035 4.107059 4.837149 4.585380 12 H 3.012079 3.415546 3.395908 4.331338 3.955910 13 H 3.865466 4.005695 3.373141 4.303280 3.311199 14 C 4.052489 3.401797 3.113432 3.188173 4.494042 15 H 4.937362 4.427999 4.073914 4.181863 5.338011 16 H 4.587093 3.684113 3.332925 3.032164 4.769956 17 H 3.521744 3.098693 3.318850 3.535141 4.759092 18 C 5.230561 4.429552 3.096220 3.113775 3.530070 19 C 6.042366 5.014905 3.689168 3.260070 4.239969 20 C 7.369805 6.339237 4.949458 4.478923 5.249049 21 C 7.961550 7.074662 5.620282 5.363298 5.637669 22 C 7.383264 6.689010 5.261747 5.284687 5.133657 23 C 6.057141 5.447193 4.095716 4.295812 4.095472 24 H 5.856545 5.480856 4.261729 4.715095 4.114634 25 H 8.104429 7.520176 6.112006 6.234753 5.813918 26 H 9.026603 8.123758 6.655572 6.352065 6.592895 27 H 8.083158 6.959728 5.628370 4.985311 5.995426 28 H 5.829752 4.683456 3.534690 2.864025 4.370915 29 C 1.503050 2.519973 3.952619 4.634182 4.626460 30 H 2.162775 3.234170 4.591970 5.308931 4.961351 31 H 2.162452 3.255146 4.589742 5.324113 5.344621 32 H 2.159364 2.668627 4.182633 4.627868 5.044472 33 H 1.091355 2.103197 2.796160 3.821803 3.050672 34 H 2.079030 1.092253 2.221056 2.321851 3.394971 6 7 8 9 10 6 H 0.000000 7 H 1.774944 0.000000 8 H 1.764983 1.768172 0.000000 9 Si 3.873387 3.050207 3.147237 0.000000 10 C 4.624470 3.845218 3.217904 1.893443 0.000000 11 H 5.645848 4.682878 4.238419 2.502095 1.096521 12 H 4.859307 4.459472 3.475490 2.496946 1.095418 13 H 4.325508 3.467574 2.702205 2.526435 1.096123 14 C 5.298105 4.767160 4.835362 1.893912 3.091801 15 H 6.225836 5.495606 5.585563 2.503908 3.284290 16 H 5.447992 4.972214 5.322252 2.518581 4.057280 17 H 5.465484 5.251088 4.994667 2.502223 3.318058 18 C 4.490480 3.042118 3.960401 1.897841 3.095587 19 C 5.004102 3.675419 4.925912 2.882460 4.408873 20 C 5.945950 4.478067 5.927812 4.196676 5.532005 21 C 6.402862 4.735112 6.133723 4.729643 5.664866 22 C 6.019109 4.264108 5.399295 4.211777 4.726612 23 C 5.089134 3.411474 4.276636 2.903187 3.346822 24 H 5.157691 3.559340 4.008885 3.032291 2.821285 25 H 6.691711 4.918866 5.934879 5.058696 5.255371 26 H 7.298026 5.633959 7.092927 5.816717 6.707502 27 H 6.574775 5.247486 6.775200 5.036666 6.507882 28 H 5.007928 4.004901 5.177212 2.997229 4.768487 29 C 4.703601 5.684505 4.430830 4.814881 4.815621 30 H 4.868047 6.050077 4.652536 5.635235 5.502768 31 H 5.578466 6.353778 5.038951 5.057413 4.776006 32 H 5.018779 6.083738 5.066753 5.152181 5.485335 33 H 3.467645 4.014405 2.519076 3.443293 3.050021 34 H 3.454516 4.263434 3.870556 3.493932 4.554924 11 12 13 14 15 11 H 0.000000 12 H 1.768165 0.000000 13 H 1.769931 1.768467 0.000000 14 C 3.315209 3.272944 4.061957 0.000000 15 H 3.133552 3.540238 4.311295 1.096325 0.000000 16 H 4.315976 4.297157 4.942288 1.096573 1.767892 17 H 3.648640 3.125313 4.320516 1.095870 1.773209 18 C 3.284435 4.047649 3.356740 3.086650 3.310516 19 C 4.580299 5.275008 4.737399 3.502351 3.746848 20 C 5.577969 6.484137 5.727202 4.824299 4.917016 21 C 5.585111 6.714873 5.667843 5.636945 5.606494 22 C 4.591147 5.815827 4.586107 5.399813 5.333886 23 C 3.313477 4.430253 3.273181 4.256790 4.276785 24 H 2.724090 3.905740 2.529306 4.528638 4.512815 25 H 5.025895 6.348045 4.962470 6.318303 6.184007 26 H 6.579104 7.769716 6.662731 6.676304 6.599062 27 H 6.569033 7.413339 6.753594 5.425329 5.534007 28 H 5.035790 5.473922 5.238722 3.163154 3.568288 29 C 5.713171 4.014915 5.157964 4.978464 5.813970 30 H 6.443000 4.705866 5.663398 6.000821 6.843290 31 H 5.531512 3.820176 5.219155 5.024415 5.702205 32 H 6.357425 4.758163 5.933311 5.030581 5.925264 33 H 4.070681 2.449883 3.098345 4.364579 5.116611 34 H 5.463831 4.289221 5.019702 3.564174 4.639044 16 17 18 19 20 16 H 0.000000 17 H 1.769142 0.000000 18 C 3.295965 4.044431 0.000000 19 C 3.254313 4.533744 1.408626 0.000000 20 C 4.527406 5.883403 2.448130 1.395178 0.000000 21 C 5.558705 6.693434 2.831994 2.417274 1.396466 22 C 5.592523 6.387326 2.447246 2.782378 2.412615 23 C 4.617401 5.167516 1.406975 2.402856 2.783932 24 H 5.104140 5.297447 2.164014 3.396742 3.871307 25 H 6.598096 7.270307 3.426901 3.869699 3.399985 26 H 6.545855 7.744591 3.919088 3.403656 2.158336 27 H 4.931707 6.468246 3.428272 2.155055 1.087334 28 H 2.608168 4.126824 2.167089 1.088796 2.140499 29 C 5.466455 4.185526 6.633224 7.382481 8.740090 30 H 6.487448 5.255822 7.388879 8.176026 9.498117 31 H 5.643992 4.120479 6.941276 7.773987 9.148150 32 H 5.323468 4.189148 6.931022 7.495076 8.860491 33 H 5.062627 3.961669 5.110216 6.120799 7.389106 34 H 3.578263 3.159020 4.988546 5.319849 6.642408 21 22 23 24 25 21 C 0.000000 22 C 1.395143 0.000000 23 C 2.418349 1.396801 0.000000 24 H 3.394212 2.142332 1.087581 0.000000 25 H 2.156121 1.087339 2.155759 2.459845 0.000000 26 H 1.087095 2.157575 3.404998 4.290219 2.487168 27 H 2.157257 3.399737 3.871248 4.958637 4.301042 28 H 3.393867 3.870941 3.397970 4.310652 4.958276 29 C 9.398124 8.842988 7.501951 7.279405 9.569587 30 H 10.095352 9.490659 8.165758 7.878469 10.161708 31 H 9.760460 9.133157 7.754865 7.450468 9.823444 32 H 9.658590 9.249041 7.947323 7.858999 10.057102 33 H 7.794936 7.047366 5.703716 5.326458 7.652641 34 H 7.545160 7.332164 6.155009 6.321418 8.238153 26 27 28 29 30 26 H 0.000000 27 H 2.487746 0.000000 28 H 4.289210 2.457879 0.000000 29 C 10.469147 9.400156 7.057340 0.000000 30 H 11.151054 10.174766 7.898131 1.099006 0.000000 31 H 10.844480 9.848834 7.486326 1.098941 1.760471 32 H 10.720137 9.413434 7.017222 1.095722 1.774116 33 H 8.850106 8.207767 6.101350 2.208218 2.580502 34 H 8.572829 7.119845 4.772441 2.708452 3.476023 31 32 33 34 31 H 0.000000 32 H 1.774398 0.000000 33 H 2.578065 3.108810 0.000000 34 H 3.482078 2.393740 3.054887 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024609 0.3013814 0.2989829 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.4104046310 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.003063 -0.010821 -0.001838 Rot= 1.000000 0.000173 0.000068 -0.000434 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939768272 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441125 -0.003652814 -0.000939452 2 6 -0.001486569 0.005678217 0.001559583 3 6 -0.001637219 0.005274775 0.001250702 4 1 0.001495003 -0.006460175 -0.000953965 5 6 0.001451094 0.000592029 -0.001403929 6 1 0.000052054 -0.000185472 0.000086713 7 1 0.000018083 -0.000029546 -0.000059296 8 1 -0.000120146 0.000430279 -0.000243007 9 14 -0.001031194 -0.000333140 0.000810172 10 6 -0.000051476 0.000337606 0.000292631 11 1 -0.000099962 -0.000020844 0.000063132 12 1 0.000074452 0.000142626 0.000166764 13 1 0.000029301 -0.000015669 0.000000081 14 6 0.000063855 -0.000019144 -0.000115698 15 1 0.000052169 -0.000040290 0.000038911 16 1 0.000032040 0.000064283 -0.000017427 17 1 0.000054400 -0.000028991 0.000074008 18 6 0.000019456 0.000014635 -0.000049027 19 6 0.000009292 -0.000020046 0.000040358 20 6 0.000013233 -0.000006536 -0.000007527 21 6 0.000003885 0.000003547 -0.000004906 22 6 -0.000011019 -0.000002358 -0.000006848 23 6 0.000005152 -0.000017859 0.000019608 24 1 -0.000002833 0.000011336 -0.000003215 25 1 -0.000004066 0.000002007 0.000000369 26 1 -0.000004175 0.000001422 -0.000001549 27 1 0.000001074 -0.000004438 0.000002844 28 1 0.000015353 0.000021510 -0.000004739 29 6 0.000037766 -0.000232652 -0.000044443 30 1 -0.000013438 0.000066094 -0.000057975 31 1 0.000045255 -0.000039803 0.000046130 32 1 -0.000011921 -0.000014898 0.000009493 33 1 0.000114796 -0.000382175 -0.000222151 34 1 0.000445180 -0.001133517 -0.000326345 ------------------------------------------------------------------- Cartesian Forces: Max 0.006460175 RMS 0.001158956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004553305 RMS 0.000618164 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00020 0.00120 0.00154 0.00252 0.00260 Eigenvalues --- 0.00330 0.00997 0.01226 0.01957 0.02009 Eigenvalues --- 0.02087 0.02136 0.02145 0.02411 0.02500 Eigenvalues --- 0.02642 0.02675 0.02741 0.02827 0.03057 Eigenvalues --- 0.03413 0.03509 0.03615 0.04225 0.04328 Eigenvalues --- 0.05036 0.05190 0.05323 0.05413 0.05451 Eigenvalues --- 0.07067 0.07137 0.08495 0.09017 0.11644 Eigenvalues --- 0.11816 0.12448 0.12730 0.12977 0.13180 Eigenvalues --- 0.14063 0.14176 0.14394 0.14506 0.14765 Eigenvalues --- 0.14915 0.15483 0.15875 0.15980 0.16023 Eigenvalues --- 0.16036 0.16078 0.16263 0.16613 0.16820 Eigenvalues --- 0.17289 0.18304 0.18742 0.19364 0.19578 Eigenvalues --- 0.19816 0.20270 0.21896 0.22044 0.23467 Eigenvalues --- 0.28347 0.32131 0.32334 0.33562 0.33703 Eigenvalues --- 0.33811 0.33896 0.33926 0.33962 0.34028 Eigenvalues --- 0.34077 0.34114 0.34222 0.34420 0.34441 Eigenvalues --- 0.34685 0.34928 0.35098 0.35125 0.35131 Eigenvalues --- 0.35157 0.35184 0.36181 0.37371 0.41424 Eigenvalues --- 0.41614 0.45512 0.45700 0.46576 0.59762 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.22827035D-04 EMin= 1.95699478D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03608655 RMS(Int)= 0.00074651 Iteration 2 RMS(Cart)= 0.00093249 RMS(Int)= 0.00008115 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008115 Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000181 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53167 0.00026 0.00000 -0.00044 -0.00044 2.53123 R2 2.84035 -0.00002 0.00000 -0.00016 -0.00016 2.84019 R3 2.06236 -0.00010 0.00000 -0.00005 -0.00005 2.06231 R4 2.86284 0.00026 0.00000 0.00281 0.00281 2.86565 R5 2.06406 0.00003 0.00000 0.00017 0.00017 2.06423 R6 2.07893 -0.00002 0.00000 -0.00014 -0.00014 2.07879 R7 2.91583 -0.00137 0.00000 0.00148 0.00148 2.91731 R8 3.63918 0.00106 0.00000 -0.00104 -0.00104 3.63815 R9 2.07280 0.00009 0.00000 0.00004 0.00004 2.07284 R10 2.07091 -0.00003 0.00000 0.00006 0.00006 2.07098 R11 2.07092 -0.00010 0.00000 0.00015 0.00015 2.07108 R12 3.57809 0.00023 0.00000 0.00085 0.00085 3.57893 R13 3.57898 -0.00002 0.00000 0.00000 0.00000 3.57897 R14 3.58640 0.00002 0.00000 0.00073 0.00073 3.58713 R15 2.07213 0.00004 0.00000 0.00008 0.00008 2.07220 R16 2.07004 -0.00016 0.00000 -0.00022 -0.00022 2.06982 R17 2.07137 0.00001 0.00000 0.00007 0.00007 2.07144 R18 2.07175 -0.00001 0.00000 -0.00001 -0.00001 2.07174 R19 2.07222 0.00005 0.00000 -0.00006 -0.00006 2.07216 R20 2.07089 -0.00009 0.00000 -0.00012 -0.00012 2.07078 R21 2.66192 0.00003 0.00000 -0.00017 -0.00017 2.66175 R22 2.65880 0.00001 0.00000 0.00017 0.00017 2.65896 R23 2.63650 0.00000 0.00000 0.00021 0.00021 2.63672 R24 2.05753 0.00001 0.00000 -0.00006 -0.00006 2.05747 R25 2.63894 -0.00001 0.00000 -0.00017 -0.00017 2.63877 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63644 0.00000 0.00000 0.00010 0.00010 2.63653 R28 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.63957 -0.00001 0.00000 -0.00015 -0.00015 2.63942 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05523 0.00000 0.00000 0.00001 0.00001 2.05524 R32 2.07682 -0.00004 0.00000 -0.00023 -0.00023 2.07659 R33 2.07670 -0.00005 0.00000 -0.00020 -0.00020 2.07650 R34 2.07062 -0.00002 0.00000 -0.00011 -0.00011 2.07051 A1 2.17753 -0.00001 0.00000 0.00052 0.00052 2.17805 A2 2.08474 0.00002 0.00000 -0.00062 -0.00062 2.08412 A3 2.02046 -0.00002 0.00000 -0.00002 -0.00002 2.02044 A4 2.21220 0.00061 0.00000 -0.00048 -0.00080 2.21140 A5 2.04430 0.00003 0.00000 0.00231 0.00200 2.04630 A6 2.02265 -0.00045 0.00000 0.00207 0.00175 2.02440 A7 1.87239 0.00028 0.00000 0.00026 -0.00051 1.87188 A8 1.99215 -0.00110 0.00000 -0.01521 -0.01538 1.97677 A9 1.93455 0.00151 0.00000 0.02365 0.02361 1.95816 A10 1.91976 -0.00217 0.00000 -0.02837 -0.02848 1.89128 A11 1.76265 0.00193 0.00000 0.02262 0.02253 1.78518 A12 1.96609 -0.00016 0.00000 0.00031 0.00048 1.96657 A13 1.93691 0.00039 0.00000 0.00089 0.00089 1.93780 A14 1.94172 0.00010 0.00000 0.00165 0.00165 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0.00001 0.00000 0.00015 0.00015 2.12213 A53 2.09076 -0.00001 0.00000 -0.00015 -0.00015 2.09061 A54 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A55 1.94598 0.00013 0.00000 0.00022 0.00022 1.94620 A56 1.94559 -0.00010 0.00000 -0.00056 -0.00056 1.94503 A57 1.94470 0.00000 0.00000 -0.00006 -0.00006 1.94464 A58 1.85780 -0.00002 0.00000 0.00022 0.00022 1.85801 A59 1.88270 -0.00005 0.00000 0.00023 0.00023 1.88292 A60 1.88322 0.00003 0.00000 -0.00002 -0.00002 1.88319 D1 3.10366 0.00118 0.00000 0.02746 0.02745 3.13112 D2 0.06296 -0.00117 0.00000 -0.02125 -0.02125 0.04172 D3 -0.07159 0.00093 0.00000 0.02302 0.02302 -0.04857 D4 -3.11229 -0.00141 0.00000 -0.02569 -0.02568 -3.13797 D5 2.06917 -0.00012 0.00000 -0.00348 -0.00348 2.06569 D6 -2.14043 -0.00012 0.00000 -0.00343 -0.00343 -2.14387 D7 -0.03543 -0.00014 0.00000 -0.00389 -0.00389 -0.03932 D8 -1.03988 0.00012 0.00000 0.00082 0.00082 -1.03906 D9 1.03370 0.00012 0.00000 0.00087 0.00087 1.03458 D10 3.13870 0.00009 0.00000 0.00042 0.00042 3.13912 D11 3.14159 -0.00455 0.00000 0.00000 0.00000 3.14159 D12 1.01003 -0.00128 0.00000 0.04580 0.04578 1.05581 D13 -1.23227 -0.00147 0.00000 0.03748 0.03755 -1.19472 D14 -0.09981 -0.00221 0.00000 0.04819 0.04818 -0.05163 D15 -2.23137 0.00106 0.00000 0.09399 0.09396 -2.13741 D16 1.80952 0.00088 0.00000 0.08567 0.08573 1.89525 D17 0.99850 -0.00106 0.00000 -0.01039 -0.01025 0.98825 D18 3.09966 -0.00092 0.00000 -0.00913 -0.00899 3.09067 D19 -1.08699 -0.00101 0.00000 -0.00837 -0.00824 -1.09522 D20 -1.10687 0.00093 0.00000 0.02063 0.02049 -1.08638 D21 0.99430 0.00107 0.00000 0.02189 0.02175 1.01605 D22 3.09083 0.00099 0.00000 0.02264 0.02250 3.11333 D23 -3.05849 -0.00004 0.00000 0.00976 0.00976 -3.04873 D24 -0.95732 0.00010 0.00000 0.01102 0.01102 -0.94630 D25 1.13921 0.00001 0.00000 0.01177 0.01177 1.15098 D26 1.21735 -0.00068 0.00000 -0.01010 -0.01017 1.20719 D27 -0.89619 -0.00081 0.00000 -0.01460 -0.01467 -0.91086 D28 -2.96373 -0.00073 0.00000 -0.01211 -0.01219 -2.97592 D29 -3.08600 0.00117 0.00000 0.01039 0.01051 -3.07548 D30 1.08364 0.00103 0.00000 0.00590 0.00601 1.08965 D31 -0.98389 0.00112 0.00000 0.00839 0.00849 -0.97540 D32 -1.03893 -0.00033 0.00000 -0.00969 -0.00973 -1.04866 D33 3.13071 -0.00047 0.00000 -0.01419 -0.01423 3.11648 D34 1.06317 -0.00038 0.00000 -0.01170 -0.01175 1.05143 D35 3.09479 -0.00008 0.00000 -0.02647 -0.02647 3.06832 D36 -1.11055 -0.00011 0.00000 -0.02727 -0.02727 -1.13783 D37 0.98957 -0.00007 0.00000 -0.02487 -0.02488 0.96469 D38 -1.07739 0.00001 0.00000 -0.02224 -0.02224 -1.09963 D39 1.00045 -0.00002 0.00000 -0.02304 -0.02304 0.97741 D40 3.10058 0.00002 0.00000 -0.02065 -0.02065 3.07993 D41 1.00634 -0.00001 0.00000 -0.02405 -0.02405 0.98229 D42 3.08418 -0.00004 0.00000 -0.02485 -0.02485 3.05934 D43 -1.09888 0.00000 0.00000 -0.02246 -0.02245 -1.12133 D44 -3.13816 0.00034 0.00000 0.00016 0.00015 -3.13801 D45 -1.04368 0.00032 0.00000 0.00038 0.00037 -1.04331 D46 1.05276 0.00035 0.00000 -0.00022 -0.00022 1.05254 D47 1.00912 -0.00029 0.00000 -0.01024 -0.01023 0.99889 D48 3.10360 -0.00031 0.00000 -0.01002 -0.01001 3.09359 D49 -1.08315 -0.00028 0.00000 -0.01061 -0.01061 -1.09375 D50 -1.07984 -0.00002 0.00000 -0.00571 -0.00571 -1.08554 D51 1.01464 -0.00005 0.00000 -0.00549 -0.00549 1.00916 D52 3.11108 -0.00001 0.00000 -0.00608 -0.00608 3.10500 D53 1.21548 -0.00029 0.00000 0.00477 0.00477 1.22024 D54 -1.91301 -0.00028 0.00000 0.00648 0.00648 -1.90653 D55 -2.94298 0.00024 0.00000 0.01095 0.01095 -2.93203 D56 0.21172 0.00025 0.00000 0.01266 0.01266 0.22439 D57 -0.85435 0.00004 0.00000 0.00838 0.00838 -0.84597 D58 2.30035 0.00004 0.00000 0.01009 0.01009 2.31044 D59 -3.12763 0.00001 0.00000 0.00180 0.00180 -3.12583 D60 0.01821 0.00001 0.00000 0.00185 0.00185 0.02005 D61 0.00150 0.00000 0.00000 0.00017 0.00017 0.00167 D62 -3.13585 0.00001 0.00000 0.00022 0.00022 -3.13563 D63 3.12806 -0.00001 0.00000 -0.00177 -0.00177 3.12629 D64 -0.01653 -0.00001 0.00000 -0.00135 -0.00135 -0.01788 D65 -0.00086 0.00000 0.00000 -0.00012 -0.00012 -0.00098 D66 3.13774 0.00000 0.00000 0.00030 0.00030 3.13804 D67 -0.00125 0.00000 0.00000 -0.00017 -0.00017 -0.00141 D68 -3.14005 0.00000 0.00000 0.00005 0.00005 -3.14000 D69 3.13616 -0.00001 0.00000 -0.00021 -0.00021 3.13595 D70 -0.00265 0.00000 0.00000 0.00001 0.00001 -0.00264 D71 0.00030 0.00000 0.00000 0.00010 0.00010 0.00040 D72 -3.13996 0.00000 0.00000 0.00003 0.00003 -3.13993 D73 3.13910 0.00000 0.00000 -0.00012 -0.00012 3.13899 D74 -0.00116 0.00000 0.00000 -0.00019 -0.00019 -0.00135 D75 0.00032 0.00000 0.00000 -0.00005 -0.00005 0.00027 D76 -3.13976 0.00000 0.00000 -0.00027 -0.00027 -3.14003 D77 3.14059 0.00000 0.00000 0.00002 0.00002 3.14061 D78 0.00050 0.00000 0.00000 -0.00019 -0.00019 0.00031 D79 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D80 -3.13866 0.00000 0.00000 -0.00035 -0.00035 -3.13901 D81 3.14006 0.00000 0.00000 0.00028 0.00028 3.14033 D82 0.00142 0.00000 0.00000 -0.00014 -0.00014 0.00129 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.200175 0.001800 NO RMS Displacement 0.036050 0.001200 NO Predicted change in Energy=-2.188898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655606 -0.053688 0.778452 2 6 0 0.658067 0.206510 0.751234 3 6 0 1.613761 0.170318 1.928059 4 1 0 2.610905 0.435765 1.546809 5 6 0 1.703004 -1.217409 2.598500 6 1 0 1.992918 -1.987193 1.872847 7 1 0 2.438889 -1.221534 3.410585 8 1 0 0.738275 -1.518523 3.022494 9 14 0 1.268058 1.583133 3.189378 10 6 0 -0.366845 1.330584 4.111405 11 1 0 -0.504510 2.106068 4.874374 12 1 0 -1.213411 1.395485 3.419455 13 1 0 -0.422032 0.357516 4.613059 14 6 0 1.222952 3.238400 2.270165 15 1 0 1.031056 4.065717 2.963444 16 1 0 2.170206 3.449671 1.759800 17 1 0 0.430858 3.240265 1.512949 18 6 0 2.695067 1.609040 4.440874 19 6 0 3.982088 2.030349 4.053505 20 6 0 5.050432 2.040213 4.950932 21 6 0 4.856776 1.626954 6.270620 22 6 0 3.591922 1.205645 6.681967 23 6 0 2.528606 1.198404 5.776349 24 1 0 1.551866 0.867879 6.122154 25 1 0 3.432139 0.883628 7.708167 26 1 0 5.686214 1.634629 6.973289 27 1 0 6.032326 2.372400 4.622548 28 1 0 4.158977 2.362571 3.031864 29 6 0 -1.566945 0.007665 -0.415112 30 1 0 -2.018451 -0.971288 -0.628038 31 1 0 -2.399722 0.705089 -0.249220 32 1 0 -1.029296 0.332622 -1.312788 33 1 0 -1.120380 -0.368126 1.714461 34 1 0 1.085707 0.521870 -0.203167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339470 0.000000 3 C 2.553781 1.516436 0.000000 4 H 3.391169 2.121102 1.100050 0.000000 5 C 3.198415 2.555745 1.543775 2.159472 0.000000 6 H 3.456996 2.802174 2.191270 2.521693 1.096900 7 H 4.227042 3.504681 2.194533 2.499978 1.095914 8 H 3.020657 2.853208 2.194641 3.082796 1.095967 9 Si 3.491737 2.865612 1.925224 2.411997 2.895057 10 C 3.620520 3.688460 3.167968 4.030490 3.614613 11 H 4.632920 4.686170 4.112782 4.854731 4.593280 12 H 3.063681 3.469221 3.423185 4.365004 4.000833 13 H 3.863658 4.012868 3.374718 4.313550 3.324848 14 C 4.073331 3.437820 3.111735 3.210050 4.493606 15 H 4.958681 4.463909 4.072555 4.204680 5.338176 16 H 4.606710 3.717777 3.330480 3.053394 4.764802 17 H 3.545422 3.136161 3.316045 3.552320 4.761054 18 C 5.234980 4.441836 3.090856 3.123983 3.516725 19 C 6.047924 5.027972 3.685948 3.272058 4.226015 20 C 7.372441 6.347662 4.944187 4.484819 5.229849 21 C 7.960830 7.078873 5.612199 5.364444 5.614370 22 C 7.380982 6.691739 5.252111 5.284407 5.110177 23 C 6.056890 5.452941 4.086960 4.298535 4.076334 24 H 5.854687 5.484804 4.252159 4.716149 4.097244 25 H 8.099948 7.520165 6.101226 6.231961 5.789038 26 H 9.024694 8.126239 6.647062 6.351495 6.568019 27 H 8.086495 6.968559 5.624336 4.991677 5.977167 28 H 5.839211 4.701729 3.535886 2.883488 4.363012 29 C 1.502963 2.520035 3.953959 4.635389 4.612508 30 H 2.162765 3.233163 4.585832 5.304781 4.931567 31 H 2.161896 3.255697 4.597235 5.329600 5.351436 32 H 2.159205 2.668948 4.185114 4.630227 5.016596 33 H 1.091329 2.102591 2.794829 3.820581 3.078036 34 H 2.080148 1.092341 2.223635 2.322942 3.354920 6 7 8 9 10 6 H 0.000000 7 H 1.774757 0.000000 8 H 1.765069 1.769437 0.000000 9 Si 3.873746 3.047283 3.150999 0.000000 10 C 4.646210 3.857020 3.244137 1.893891 0.000000 11 H 5.656951 4.677522 4.255777 2.500933 1.096562 12 H 4.910708 4.493124 3.529603 2.499167 1.095300 13 H 4.340323 3.481984 2.719509 2.526936 1.096158 14 C 5.296936 4.761310 4.840375 1.893910 3.091502 15 H 6.225135 5.489714 5.592223 2.504085 3.279161 16 H 5.440929 4.961596 5.322385 2.518239 4.056748 17 H 5.467713 5.247939 5.001930 2.501481 3.321925 18 C 4.474447 3.023123 3.952530 1.898228 3.092151 19 C 4.985250 3.656440 4.917297 2.883171 4.405252 20 C 5.919714 4.453294 5.914236 4.197422 5.527683 21 C 6.372139 4.705301 6.116078 4.730208 5.660059 22 C 5.989880 4.233512 5.381091 4.212009 4.721783 23 C 5.066786 3.385408 4.262710 2.903346 3.342626 24 H 5.138344 3.536250 3.995590 3.032047 2.817563 25 H 6.660625 4.887480 5.914623 5.058854 5.250595 26 H 7.264472 5.603182 7.073419 5.817279 6.702414 27 H 6.548567 5.224749 6.762132 5.037376 6.503540 28 H 4.995557 3.993487 5.173412 2.998291 4.765866 29 C 4.678337 5.673940 4.411397 4.848886 4.866180 30 H 4.835036 6.020048 4.607102 5.647909 5.521660 31 H 5.571969 6.365391 5.049316 5.103678 4.851689 32 H 4.966245 6.062505 5.034453 5.206834 5.554875 33 H 3.512704 4.034048 2.547344 3.418688 3.032947 34 H 3.380572 4.234356 3.832598 3.559340 4.623793 11 12 13 14 15 11 H 0.000000 12 H 1.767557 0.000000 13 H 1.769893 1.768714 0.000000 14 C 3.323884 3.263904 4.061357 0.000000 15 H 3.138446 3.517915 4.310853 1.096318 0.000000 16 H 4.319716 4.292202 4.941883 1.096539 1.768031 17 H 3.668854 3.121153 4.318373 1.095807 1.773568 18 C 3.266842 4.045381 3.363372 3.087704 3.314664 19 C 4.561701 5.272408 4.744233 3.500360 3.746938 20 C 5.555860 6.480497 5.735285 4.824082 4.920179 21 C 5.560795 6.710432 5.676689 5.639599 5.614367 22 C 4.567156 5.811304 4.594729 5.404453 5.344667 23 C 3.291992 4.426792 3.281251 4.261414 4.286791 24 H 2.705319 3.902526 2.536556 4.534906 4.524915 25 H 5.002194 6.343200 4.971028 6.324344 6.197039 26 H 6.553836 7.764777 6.671760 6.679234 6.607537 27 H 6.547104 7.409622 6.761552 5.423443 5.534676 28 H 5.020831 5.472480 5.244623 3.157136 3.562201 29 C 5.788845 4.093279 5.168725 5.043004 5.884899 30 H 6.483723 4.757300 5.637674 6.052086 6.897076 31 H 5.639662 3.917034 5.260591 5.088097 5.777999 32 H 6.457668 4.853627 5.956933 5.133587 6.038809 33 H 4.060293 2.454787 3.068568 4.336708 5.084053 34 H 5.551567 4.378646 5.049388 3.676376 4.752817 16 17 18 19 20 16 H 0.000000 17 H 1.769214 0.000000 18 C 3.294170 4.044785 0.000000 19 C 3.249380 4.530955 1.408538 0.000000 20 C 4.523892 5.882204 2.448227 1.395290 0.000000 21 C 5.557648 6.695294 2.832186 2.417314 1.396374 22 C 5.593269 6.391459 2.447360 2.782298 2.412517 23 C 4.618368 5.171685 1.407063 2.402693 2.783804 24 H 5.106674 5.303738 2.164008 3.396560 3.871187 25 H 6.600009 7.276136 3.427054 3.869621 3.399839 26 H 6.545010 7.746751 3.919278 3.403789 2.158389 27 H 4.926642 6.465233 3.428267 2.155060 1.087336 28 H 2.599066 4.120234 2.167060 1.088765 2.140427 29 C 5.526658 4.261261 6.656557 7.406183 8.758731 30 H 6.541521 5.321665 7.387098 8.181267 9.495429 31 H 5.696765 4.188620 6.983623 7.810074 9.183079 32 H 5.421587 4.309435 6.971711 7.536136 8.894558 33 H 5.040395 3.932865 5.089219 6.104014 7.372501 34 H 3.688007 3.280786 5.033796 5.365052 6.677511 21 22 23 24 25 21 C 0.000000 22 C 1.395193 0.000000 23 C 2.418333 1.396723 0.000000 24 H 3.394211 2.142266 1.087588 0.000000 25 H 2.156076 1.087341 2.155777 2.459900 0.000000 26 H 1.087092 2.157535 3.404915 4.290124 2.486947 27 H 2.157255 3.399720 3.871120 4.958519 4.300983 28 H 3.393758 3.870824 3.397881 4.310571 4.958162 29 C 9.411977 8.855371 7.518350 7.294025 9.578403 30 H 10.080233 9.468447 8.148587 7.854603 10.131236 31 H 9.798720 9.175604 7.799953 7.499064 9.867243 32 H 9.686549 9.275448 7.978980 7.888426 10.078970 33 H 7.775945 7.025572 5.680497 5.300600 7.629995 34 H 7.573117 7.358922 6.188237 6.351906 8.259892 26 27 28 29 30 26 H 0.000000 27 H 2.487988 0.000000 28 H 4.289193 2.457601 0.000000 29 C 10.480639 9.419071 7.086143 0.000000 30 H 11.132513 10.176635 7.916447 1.098883 0.000000 31 H 10.881684 9.879953 7.518597 1.098835 1.760429 32 H 10.744877 9.447508 7.065046 1.095667 1.774117 33 H 8.831535 8.193207 6.088010 2.208104 2.580240 34 H 8.596768 7.154091 4.826862 2.710330 3.470711 31 32 33 34 31 H 0.000000 32 H 1.774253 0.000000 33 H 2.577703 3.108630 0.000000 34 H 3.490545 2.395895 3.055522 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2959633 0.3009390 0.2983168 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6934462920 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.005250 0.017074 -0.001508 Rot= 0.999999 -0.001065 -0.000227 -0.000231 Ang= -0.13 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939994534 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546335 -0.003184244 -0.000546846 2 6 -0.000815822 0.004244530 0.000955460 3 6 -0.000564860 0.002229848 0.000349021 4 1 0.000700906 -0.003228592 -0.000622547 5 6 0.000019443 0.000055389 -0.000073462 6 1 0.000007853 -0.000017621 0.000007033 7 1 0.000020380 0.000001331 -0.000018717 8 1 -0.000000057 -0.000013718 -0.000003207 9 14 -0.000018584 0.000017512 0.000027693 10 6 -0.000007331 -0.000002306 0.000011566 11 1 -0.000002457 -0.000005790 0.000015752 12 1 -0.000023936 0.000015872 0.000012776 13 1 -0.000015410 -0.000002635 -0.000020085 14 6 0.000020660 -0.000073968 0.000091082 15 1 -0.000002671 0.000009826 -0.000019405 16 1 -0.000012575 0.000013289 -0.000028246 17 1 0.000013234 0.000019456 -0.000031242 18 6 0.000002271 -0.000002222 0.000001516 19 6 0.000081131 0.000013468 0.000032677 20 6 -0.000038880 0.000039637 -0.000058073 21 6 -0.000030131 -0.000028089 0.000028004 22 6 0.000046540 0.000001553 0.000020343 23 6 -0.000041362 -0.000007092 -0.000063960 24 1 0.000002272 0.000007526 0.000025044 25 1 -0.000019886 0.000007140 -0.000000117 26 1 0.000008230 0.000004864 -0.000010657 27 1 0.000004849 -0.000005754 0.000011489 28 1 -0.000015646 0.000000627 -0.000022333 29 6 0.000036871 0.000051858 -0.000017880 30 1 -0.000006054 -0.000019555 0.000000884 31 1 -0.000007070 -0.000012284 0.000002577 32 1 -0.000001864 -0.000025884 -0.000016812 33 1 0.000020719 0.000030326 -0.000069364 34 1 0.000092901 -0.000134301 0.000030038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244530 RMS 0.000679861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608104 RMS 0.000315566 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.26D-04 DEPred=-2.19D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 5.7334D-01 5.6941D-01 Trust test= 1.03D+00 RLast= 1.90D-01 DXMaxT set to 5.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00120 0.00154 0.00252 0.00259 Eigenvalues --- 0.00332 0.00945 0.01226 0.01958 0.02010 Eigenvalues --- 0.02087 0.02136 0.02145 0.02411 0.02500 Eigenvalues --- 0.02642 0.02671 0.02741 0.02818 0.03061 Eigenvalues --- 0.03455 0.03506 0.03613 0.04213 0.04302 Eigenvalues --- 0.05034 0.05193 0.05325 0.05412 0.05457 Eigenvalues --- 0.07070 0.07137 0.08495 0.09033 0.11643 Eigenvalues --- 0.11811 0.12472 0.12742 0.12972 0.13177 Eigenvalues --- 0.14066 0.14193 0.14396 0.14503 0.14776 Eigenvalues --- 0.14921 0.15477 0.15874 0.15982 0.16023 Eigenvalues --- 0.16035 0.16081 0.16261 0.16613 0.16823 Eigenvalues --- 0.17280 0.18346 0.18746 0.19352 0.19580 Eigenvalues --- 0.19819 0.20224 0.21896 0.22044 0.23467 Eigenvalues --- 0.28328 0.32131 0.32344 0.33566 0.33703 Eigenvalues --- 0.33812 0.33895 0.33926 0.33962 0.34029 Eigenvalues --- 0.34077 0.34114 0.34222 0.34421 0.34440 Eigenvalues --- 0.34688 0.34928 0.35097 0.35125 0.35131 Eigenvalues --- 0.35157 0.35184 0.36175 0.37373 0.41425 Eigenvalues --- 0.41614 0.45512 0.45700 0.46576 0.59757 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.76944411D-06 EMin= 1.95717648D-04 Quartic linear search produced a step of 0.08756. Iteration 1 RMS(Cart)= 0.01889828 RMS(Int)= 0.00011951 Iteration 2 RMS(Cart)= 0.00019228 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000795 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53123 0.00003 -0.00004 -0.00002 -0.00006 2.53117 R2 2.84019 0.00001 -0.00001 0.00004 0.00003 2.84022 R3 2.06231 -0.00008 0.00000 -0.00018 -0.00018 2.06213 R4 2.86565 -0.00015 0.00025 -0.00055 -0.00031 2.86534 R5 2.06423 -0.00003 0.00001 -0.00008 -0.00007 2.06416 R6 2.07879 0.00007 -0.00001 0.00024 0.00023 2.07902 R7 2.91731 -0.00006 0.00013 0.00000 0.00013 2.91745 R8 3.63815 0.00003 -0.00009 -0.00014 -0.00023 3.63792 R9 2.07284 0.00001 0.00000 0.00001 0.00001 2.07285 R10 2.07098 0.00000 0.00001 0.00007 0.00007 2.07105 R11 2.07108 0.00000 0.00001 -0.00002 0.00000 2.07108 R12 3.57893 0.00005 0.00007 0.00030 0.00037 3.57931 R13 3.57897 -0.00004 0.00000 -0.00041 -0.00042 3.57856 R14 3.58713 -0.00002 0.00006 -0.00013 -0.00007 3.58707 R15 2.07220 0.00001 0.00001 -0.00002 -0.00001 2.07219 R16 2.06982 0.00001 -0.00002 0.00012 0.00010 2.06991 R17 2.07144 0.00000 0.00001 -0.00003 -0.00002 2.07142 R18 2.07174 0.00000 0.00000 0.00000 -0.00001 2.07174 R19 2.07216 0.00000 -0.00001 -0.00001 -0.00001 2.07214 R20 2.07078 0.00001 -0.00001 0.00007 0.00006 2.07084 R21 2.66175 0.00003 -0.00001 0.00001 -0.00001 2.66174 R22 2.65896 -0.00002 0.00001 0.00003 0.00005 2.65901 R23 2.63672 -0.00005 0.00002 -0.00007 -0.00005 2.63666 R24 2.05747 0.00002 -0.00001 -0.00003 -0.00003 2.05744 R25 2.63877 0.00003 -0.00002 0.00001 0.00000 2.63876 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63653 -0.00001 0.00001 0.00004 0.00004 2.63658 R28 2.05431 0.00000 0.00000 0.00001 0.00001 2.05431 R29 2.63942 0.00002 -0.00001 0.00001 0.00000 2.63942 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05524 0.00000 0.00000 0.00010 0.00010 2.05535 R32 2.07659 0.00002 -0.00002 0.00008 0.00006 2.07665 R33 2.07650 0.00000 -0.00002 0.00002 0.00000 2.07650 R34 2.07051 0.00000 -0.00001 0.00000 -0.00001 2.07050 A1 2.17805 -0.00003 0.00005 -0.00020 -0.00015 2.17790 A2 2.08412 0.00003 -0.00005 0.00011 0.00005 2.08417 A3 2.02044 0.00000 0.00000 0.00013 0.00013 2.02057 A4 2.21140 0.00020 -0.00007 0.00085 0.00074 2.21214 A5 2.04630 0.00005 0.00017 0.00011 0.00025 2.04655 A6 2.02440 -0.00019 0.00015 -0.00083 -0.00071 2.02369 A7 1.87188 0.00002 -0.00004 -0.00015 -0.00027 1.87160 A8 1.97677 -0.00031 -0.00135 0.00025 -0.00111 1.97566 A9 1.95816 0.00037 0.00207 -0.00017 0.00190 1.96006 A10 1.89128 -0.00091 -0.00249 0.00012 -0.00239 1.88889 A11 1.78518 0.00093 0.00197 -0.00051 0.00146 1.78664 A12 1.96657 -0.00003 0.00004 0.00036 0.00042 1.96699 A13 1.93780 0.00002 0.00008 -0.00019 -0.00011 1.93769 A14 1.94337 -0.00002 0.00014 -0.00014 0.00000 1.94337 A15 1.94346 0.00002 -0.00034 0.00071 0.00036 1.94382 A16 1.88609 -0.00001 -0.00003 -0.00028 -0.00031 1.88578 A17 1.87106 -0.00002 0.00000 -0.00022 -0.00022 1.87084 A18 1.87902 0.00001 0.00016 0.00011 0.00027 1.87929 A19 1.95639 0.00001 0.00081 -0.00064 0.00017 1.95656 A20 1.90463 0.00001 -0.00010 0.00034 0.00024 1.90488 A21 1.88280 -0.00003 -0.00041 0.00004 -0.00037 1.88244 A22 1.90951 0.00000 -0.00005 -0.00011 -0.00016 1.90935 A23 1.90689 0.00003 -0.00033 0.00060 0.00027 1.90716 A24 1.90283 -0.00002 0.00006 -0.00022 -0.00017 1.90266 A25 1.93137 0.00001 -0.00018 -0.00017 -0.00035 1.93101 A26 1.93024 0.00003 0.00021 0.00014 0.00035 1.93059 A27 1.96561 0.00000 0.00001 0.00035 0.00036 1.96597 A28 1.87614 -0.00002 -0.00007 0.00025 0.00017 1.87631 A29 1.87868 0.00000 -0.00001 -0.00011 -0.00013 1.87855 A30 1.87843 -0.00002 0.00004 -0.00046 -0.00042 1.87801 A31 1.93563 0.00002 0.00002 0.00055 0.00057 1.93620 A32 1.95381 0.00002 -0.00004 0.00084 0.00080 1.95461 A33 1.93273 0.00003 -0.00008 -0.00025 -0.00033 1.93241 A34 1.87563 -0.00002 0.00002 0.00007 0.00010 1.87573 A35 1.88511 -0.00002 0.00006 -0.00031 -0.00025 1.88486 A36 1.87810 -0.00004 0.00002 -0.00098 -0.00096 1.87714 A37 2.10560 -0.00003 0.00005 0.00002 0.00007 2.10566 A38 2.13274 0.00001 -0.00003 -0.00017 -0.00020 2.13255 A39 2.04476 0.00002 -0.00002 0.00013 0.00011 2.04486 A40 2.12334 0.00000 0.00001 -0.00009 -0.00008 2.12326 A41 2.09183 -0.00002 0.00001 -0.00027 -0.00026 2.09157 A42 2.06801 0.00002 -0.00002 0.00036 0.00034 2.06835 A43 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A44 2.09363 0.00002 -0.00001 0.00012 0.00011 2.09374 A45 2.09564 -0.00001 0.00001 -0.00013 -0.00012 2.09552 A46 2.08718 0.00001 -0.00001 0.00008 0.00007 2.08725 A47 2.09783 -0.00002 0.00002 -0.00016 -0.00014 2.09769 A48 2.09817 0.00001 -0.00001 0.00008 0.00006 2.09824 A49 2.09506 0.00000 0.00000 -0.00007 -0.00006 2.09499 A50 2.09544 0.00002 -0.00001 0.00015 0.00014 2.09558 A51 2.09269 -0.00001 0.00001 -0.00009 -0.00007 2.09262 A52 2.12213 -0.00002 0.00001 -0.00006 -0.00005 2.12208 A53 2.09061 0.00003 -0.00001 0.00024 0.00023 2.09084 A54 2.07045 -0.00002 0.00000 -0.00018 -0.00018 2.07026 A55 1.94620 -0.00002 0.00002 -0.00040 -0.00038 1.94583 A56 1.94503 0.00000 -0.00005 0.00027 0.00022 1.94525 A57 1.94464 0.00002 0.00000 0.00016 0.00015 1.94480 A58 1.85801 0.00000 0.00002 -0.00012 -0.00011 1.85791 A59 1.88292 -0.00001 0.00002 -0.00013 -0.00011 1.88282 A60 1.88319 0.00001 0.00000 0.00022 0.00022 1.88341 D1 3.13112 0.00071 0.00240 0.00185 0.00426 3.13537 D2 0.04172 -0.00067 -0.00186 -0.00116 -0.00302 0.03870 D3 -0.04857 0.00071 0.00202 0.00323 0.00525 -0.04333 D4 -3.13797 -0.00067 -0.00225 0.00022 -0.00203 -3.14000 D5 2.06569 0.00000 -0.00030 0.00254 0.00224 2.06793 D6 -2.14387 -0.00001 -0.00030 0.00230 0.00200 -2.14187 D7 -0.03932 0.00002 -0.00034 0.00287 0.00253 -0.03679 D8 -1.03906 0.00001 0.00007 0.00121 0.00128 -1.03777 D9 1.03458 -0.00001 0.00008 0.00097 0.00104 1.03562 D10 3.13912 0.00002 0.00004 0.00154 0.00157 3.14070 D11 3.14159 -0.00261 0.00000 0.00000 0.00000 3.14159 D12 1.05581 -0.00130 0.00401 -0.00019 0.00381 1.05962 D13 -1.19472 -0.00132 0.00329 -0.00077 0.00252 -1.19219 D14 -0.05163 -0.00123 0.00422 0.00300 0.00722 -0.04441 D15 -2.13741 0.00008 0.00823 0.00281 0.01103 -2.12638 D16 1.89525 0.00006 0.00751 0.00223 0.00974 1.90499 D17 0.98825 -0.00033 -0.00090 0.00119 0.00031 0.98856 D18 3.09067 -0.00035 -0.00079 0.00061 -0.00017 3.09051 D19 -1.09522 -0.00034 -0.00072 0.00113 0.00042 -1.09481 D20 -1.08638 0.00045 0.00179 0.00115 0.00293 -1.08345 D21 1.01605 0.00044 0.00190 0.00057 0.00246 1.01850 D22 3.11333 0.00045 0.00197 0.00108 0.00304 3.11638 D23 -3.04873 -0.00011 0.00085 0.00150 0.00236 -3.04637 D24 -0.94630 -0.00013 0.00096 0.00092 0.00188 -0.94442 D25 1.15098 -0.00011 0.00103 0.00144 0.00247 1.15345 D26 1.20719 -0.00026 -0.00089 0.00308 0.00218 1.20937 D27 -0.91086 -0.00027 -0.00128 0.00340 0.00211 -0.90875 D28 -2.97592 -0.00024 -0.00107 0.00346 0.00238 -2.97354 D29 -3.07548 0.00042 0.00092 0.00255 0.00348 -3.07200 D30 1.08965 0.00041 0.00053 0.00287 0.00341 1.09306 D31 -0.97540 0.00044 0.00074 0.00293 0.00368 -0.97172 D32 -1.04866 -0.00014 -0.00085 0.00256 0.00170 -1.04695 D33 3.11648 -0.00015 -0.00125 0.00288 0.00163 3.11811 D34 1.05143 -0.00011 -0.00103 0.00293 0.00190 1.05333 D35 3.06832 -0.00002 -0.00232 -0.01077 -0.01308 3.05523 D36 -1.13783 -0.00002 -0.00239 -0.01048 -0.01287 -1.15070 D37 0.96469 -0.00002 -0.00218 -0.01073 -0.01291 0.95178 D38 -1.09963 0.00000 -0.00195 -0.01083 -0.01278 -1.11241 D39 0.97741 0.00000 -0.00202 -0.01055 -0.01256 0.96485 D40 3.07993 0.00000 -0.00181 -0.01080 -0.01261 3.06732 D41 0.98229 -0.00001 -0.00211 -0.01081 -0.01291 0.96938 D42 3.05934 -0.00001 -0.00218 -0.01052 -0.01270 3.04664 D43 -1.12133 -0.00001 -0.00197 -0.01078 -0.01275 -1.13408 D44 -3.13801 0.00002 0.00001 0.00014 0.00015 -3.13785 D45 -1.04331 0.00003 0.00003 0.00118 0.00121 -1.04210 D46 1.05254 0.00001 -0.00002 0.00033 0.00031 1.05284 D47 0.99889 0.00000 -0.00090 0.00079 -0.00011 0.99878 D48 3.09359 0.00001 -0.00088 0.00182 0.00095 3.09453 D49 -1.09375 -0.00001 -0.00093 0.00097 0.00004 -1.09371 D50 -1.08554 -0.00002 -0.00050 0.00026 -0.00024 -1.08578 D51 1.00916 -0.00001 -0.00048 0.00129 0.00081 1.00997 D52 3.10500 -0.00003 -0.00053 0.00044 -0.00009 3.10491 D53 1.22024 0.00000 0.00042 0.02651 0.02693 1.24717 D54 -1.90653 -0.00001 0.00057 0.02830 0.02886 -1.87767 D55 -2.93203 0.00001 0.00096 0.02611 0.02707 -2.90495 D56 0.22439 0.00001 0.00111 0.02790 0.02901 0.25340 D57 -0.84597 0.00001 0.00073 0.02620 0.02694 -0.81903 D58 2.31044 0.00001 0.00088 0.02799 0.02887 2.33932 D59 -3.12583 0.00000 0.00016 0.00213 0.00229 -3.12355 D60 0.02005 0.00000 0.00016 0.00252 0.00268 0.02273 D61 0.00167 0.00000 0.00002 0.00042 0.00044 0.00211 D62 -3.13563 0.00000 0.00002 0.00081 0.00083 -3.13480 D63 3.12629 0.00000 -0.00015 -0.00234 -0.00249 3.12379 D64 -0.01788 -0.00001 -0.00012 -0.00283 -0.00295 -0.02083 D65 -0.00098 0.00000 -0.00001 -0.00061 -0.00062 -0.00160 D66 3.13804 -0.00001 0.00003 -0.00110 -0.00107 3.13697 D67 -0.00141 0.00001 -0.00001 0.00016 0.00015 -0.00126 D68 -3.14000 0.00000 0.00000 -0.00011 -0.00010 -3.14010 D69 3.13595 0.00000 -0.00002 -0.00022 -0.00024 3.13571 D70 -0.00264 0.00000 0.00000 -0.00049 -0.00049 -0.00313 D71 0.00040 -0.00001 0.00001 -0.00058 -0.00057 -0.00017 D72 -3.13993 0.00000 0.00000 -0.00021 -0.00021 -3.14014 D73 3.13899 0.00000 -0.00001 -0.00031 -0.00032 3.13866 D74 -0.00135 0.00000 -0.00002 0.00006 0.00004 -0.00131 D75 0.00027 0.00000 0.00000 0.00040 0.00040 0.00067 D76 -3.14003 0.00001 -0.00002 0.00077 0.00075 -3.13928 D77 3.14061 0.00000 0.00000 0.00003 0.00003 3.14064 D78 0.00031 0.00000 -0.00002 0.00040 0.00038 0.00069 D79 0.00003 0.00000 0.00001 0.00021 0.00021 0.00024 D80 -3.13901 0.00001 -0.00003 0.00069 0.00066 -3.13835 D81 3.14033 0.00000 0.00002 -0.00016 -0.00014 3.14020 D82 0.00129 0.00000 -0.00001 0.00032 0.00031 0.00160 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.092314 0.001800 NO RMS Displacement 0.018906 0.001200 NO Predicted change in Energy=-3.190369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658009 -0.051167 0.778665 2 6 0 0.657222 0.201162 0.754352 3 6 0 1.609438 0.166932 1.933844 4 1 0 2.609104 0.424319 1.553322 5 6 0 1.691845 -1.219090 2.608837 6 1 0 1.981627 -1.991965 1.886414 7 1 0 2.425372 -1.223297 3.423104 8 1 0 0.724846 -1.516100 3.030547 9 14 0 1.268376 1.585690 3.189559 10 6 0 -0.367480 1.342355 4.112780 11 1 0 -0.495878 2.113689 4.881540 12 1 0 -1.214849 1.420315 3.423083 13 1 0 -0.431593 0.366392 4.607678 14 6 0 1.228765 3.237541 2.264420 15 1 0 1.039748 4.068429 2.954206 16 1 0 2.175979 3.444014 1.752038 17 1 0 0.436397 3.239033 1.507442 18 6 0 2.695897 1.611487 4.440421 19 6 0 3.976428 2.057584 4.059358 20 6 0 5.045793 2.065423 4.955547 21 6 0 4.859758 1.624903 6.267488 22 6 0 3.601281 1.179137 6.672654 23 6 0 2.536811 1.174329 5.768381 24 1 0 1.564976 0.824956 6.109616 25 1 0 3.447196 0.836442 7.693010 26 1 0 5.690158 1.630772 6.969041 27 1 0 6.022638 2.417005 4.632338 28 1 0 4.146843 2.411422 3.043911 29 6 0 -1.563794 0.003132 -0.419480 30 1 0 -2.021647 -0.974987 -0.622622 31 1 0 -2.392154 0.708495 -0.265451 32 1 0 -1.019967 0.313209 -1.318691 33 1 0 -1.128700 -0.352293 1.715981 34 1 0 1.091445 0.501361 -0.201925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339438 0.000000 3 C 2.554080 1.516274 0.000000 4 H 3.391196 2.120847 1.100171 0.000000 5 C 3.199280 2.554736 1.543846 2.157839 0.000000 6 H 3.458538 2.800968 2.191257 2.518553 1.096907 7 H 4.227788 3.503952 2.194625 2.498897 1.095952 8 H 3.021472 2.852127 2.194962 3.081858 1.095966 9 Si 3.493232 2.867169 1.925102 2.413215 2.895402 10 C 3.625277 3.692069 3.168215 4.031583 3.614368 11 H 4.641818 4.692662 4.112314 4.855092 4.588978 12 H 3.077057 3.480389 3.430073 4.371571 4.009779 13 H 3.858363 4.007610 3.369715 4.310253 3.319353 14 C 4.072221 3.438976 3.111725 3.213287 4.493843 15 H 4.958470 4.465583 4.072759 4.207717 5.338760 16 H 4.603828 3.717269 3.330659 3.057064 4.765818 17 H 3.543199 3.137606 3.315969 3.556034 4.760681 18 C 5.236560 4.442107 3.090317 3.122858 3.517810 19 C 6.057044 5.038501 3.700678 3.288973 4.249696 20 C 7.379679 6.354924 4.954139 4.495088 5.248241 21 C 7.961290 7.076935 5.609878 5.360057 5.613349 22 C 7.375250 6.682082 5.239114 5.268940 5.090388 23 C 6.050288 5.442462 4.071675 4.281876 4.052793 24 H 5.841942 5.467356 4.227533 4.691537 4.055819 25 H 8.090040 7.505499 6.082236 6.210315 5.758063 26 H 9.024905 8.123828 6.644419 6.346529 6.566551 27 H 8.097760 6.981148 5.641014 5.010325 6.005956 28 H 5.855108 4.722793 3.564885 2.921485 4.404193 29 C 1.502979 2.519923 3.954032 4.634913 4.611260 30 H 2.162535 3.233531 4.585224 5.304398 4.928685 31 H 2.162065 3.255163 4.598144 5.329284 5.353146 32 H 2.159325 2.668900 4.184992 4.629358 5.012718 33 H 1.091232 2.102513 2.795436 3.821095 3.082857 34 H 2.080248 1.092307 2.222986 2.321662 3.349748 6 7 8 9 10 6 H 0.000000 7 H 1.774592 0.000000 8 H 1.764932 1.769639 0.000000 9 Si 3.873826 3.046899 3.153064 0.000000 10 C 4.646794 3.854639 3.245792 1.894089 0.000000 11 H 5.653778 4.668641 4.253435 2.500835 1.096556 12 H 4.921632 4.498877 3.541050 2.499658 1.095352 13 H 4.334831 3.477439 2.714493 2.527379 1.096146 14 C 5.296926 4.761670 4.841280 1.893691 3.091305 15 H 6.225407 5.490190 5.593921 2.504327 3.279339 16 H 5.441112 4.963714 5.323824 2.518646 4.057001 17 H 5.467605 5.247683 5.001434 2.501050 3.321354 18 C 4.474148 3.023925 3.956588 1.898193 3.092581 19 C 5.009966 3.684396 4.939884 2.883189 4.402720 20 C 5.938947 4.475564 5.933255 4.197349 5.525993 21 C 6.368609 4.704147 6.118920 4.730032 5.660972 22 C 5.965506 4.208804 5.366854 4.211850 4.725532 23 C 5.040170 3.355794 4.244685 2.903182 3.347260 24 H 5.093532 3.486110 3.958159 3.032065 2.826559 25 H 6.623016 4.849613 5.889330 5.058627 5.256020 26 H 7.260201 5.601625 7.075935 5.817101 6.703461 27 H 6.580949 5.258742 6.789819 5.037430 6.500648 28 H 5.041604 4.039608 5.209191 2.998102 4.760724 29 C 4.676277 5.673009 4.410060 4.852921 4.875046 30 H 4.832774 6.017104 4.602355 5.649252 5.525430 31 H 5.572519 6.367560 5.052536 5.109408 4.865182 32 H 4.959445 6.059360 5.030569 5.213448 5.566486 33 H 3.520186 4.037864 2.553070 3.416605 3.032480 34 H 3.371981 4.230206 3.827979 3.565002 4.631675 11 12 13 14 15 11 H 0.000000 12 H 1.767706 0.000000 13 H 1.769796 1.768476 0.000000 14 C 3.329678 3.258229 4.060929 0.000000 15 H 3.145437 3.509353 4.313223 1.096315 0.000000 16 H 4.324623 4.287827 4.942253 1.096531 1.768084 17 H 3.676965 3.115129 4.314735 1.095839 1.773430 18 C 3.261015 4.045425 3.370376 3.087314 3.314849 19 C 4.547598 5.268806 4.753045 3.487658 3.726788 20 C 5.542375 6.477673 5.745388 4.815157 4.905690 21 C 5.553611 6.710689 5.686582 5.639971 5.616149 22 C 4.568171 5.814894 4.603125 5.412799 5.360626 23 C 3.296374 4.431239 3.288072 4.271484 4.305414 24 H 2.723255 3.911437 2.540155 4.551828 4.555501 25 H 5.008349 6.348847 4.978477 6.336901 6.220756 26 H 6.546595 7.765129 6.682106 6.679760 6.609643 27 H 6.530325 7.405195 6.772202 5.409394 5.511127 28 H 5.002038 5.465694 5.252580 3.131335 3.522465 29 C 5.804801 4.110409 5.165864 5.046098 5.889553 30 H 6.493358 4.770338 5.628819 6.053559 6.899412 31 H 5.662328 3.936753 5.263860 5.089928 5.782154 32 H 6.477597 4.873201 5.955742 5.142683 6.049938 33 H 4.062302 2.462470 3.060127 4.329588 5.077219 34 H 5.564244 4.393649 5.046795 3.686243 4.763172 16 17 18 19 20 16 H 0.000000 17 H 1.768613 0.000000 18 C 3.294825 4.044331 0.000000 19 C 3.238445 4.521053 1.408535 0.000000 20 C 4.516505 5.874804 2.448147 1.395263 0.000000 21 C 5.558878 6.695489 2.832075 2.417297 1.396372 22 C 5.601215 6.398365 2.447348 2.782395 2.412586 23 C 4.627383 5.179801 1.407087 2.402790 2.783835 24 H 5.120671 5.318032 2.164215 3.396767 3.871268 25 H 6.611397 7.286879 3.427023 3.869716 3.399942 26 H 6.546328 7.747101 3.919169 3.403718 2.158306 27 H 4.914027 6.453433 3.428250 2.155102 1.087337 28 H 2.572836 4.100377 2.166882 1.088749 2.140603 29 C 5.526397 4.264370 6.659611 7.414501 8.765307 30 H 6.541150 5.323262 7.387792 8.191113 9.503093 31 H 5.693959 4.188971 6.989198 7.815552 9.188206 32 H 5.426360 4.320703 6.975711 7.545212 8.901110 33 H 5.033304 3.923091 5.089848 6.112386 7.380007 34 H 3.695049 3.293307 5.035674 5.376196 6.684510 21 22 23 24 25 21 C 0.000000 22 C 1.395217 0.000000 23 C 2.418307 1.396722 0.000000 24 H 3.394175 2.142194 1.087642 0.000000 25 H 2.156180 1.087340 2.155729 2.459680 0.000000 26 H 1.087095 2.157597 3.404927 4.290114 2.487161 27 H 2.157181 3.399731 3.871154 4.958600 4.301022 28 H 3.393864 3.870910 3.397843 4.310621 4.958245 29 C 9.413166 8.852082 7.515070 7.286541 9.571673 30 H 10.079026 9.459314 8.139042 7.837518 10.116287 31 H 9.803536 9.180418 7.805051 7.504260 9.871752 32 H 9.687199 9.271859 7.976138 7.881850 10.071747 33 H 7.777349 7.020443 5.673490 5.286382 7.620814 34 H 7.570722 7.349727 6.179524 6.337546 8.245717 26 27 28 29 30 26 H 0.000000 27 H 2.487746 0.000000 28 H 4.289275 2.457995 0.000000 29 C 10.481377 9.428765 7.099740 0.000000 30 H 11.130825 10.189737 7.934828 1.098914 0.000000 31 H 10.886333 9.885144 7.523983 1.098837 1.760386 32 H 10.744685 9.457219 7.080305 1.095663 1.774070 33 H 8.833121 8.204620 6.101875 2.208127 2.579567 34 H 8.593397 7.166342 4.849663 2.710324 3.471013 31 32 33 34 31 H 0.000000 32 H 1.774391 0.000000 33 H 2.578306 3.108690 0.000000 34 H 3.490330 2.395961 3.055509 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949925 0.3010617 0.2980804 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6195622826 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001117 0.001820 0.000331 Rot= 1.000000 -0.000242 -0.000191 -0.000274 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939997631 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567558 -0.002966199 -0.000505878 2 6 -0.000719239 0.003882454 0.000715382 3 6 -0.000408566 0.002088432 0.000333180 4 1 0.000563666 -0.002988283 -0.000534326 5 6 -0.000011629 -0.000012289 0.000024436 6 1 0.000000657 -0.000005163 -0.000004703 7 1 0.000004871 0.000002661 -0.000011824 8 1 -0.000002232 0.000002104 0.000004546 9 14 0.000027300 0.000003483 0.000008260 10 6 -0.000016766 -0.000017100 0.000008374 11 1 -0.000000766 0.000002889 0.000004565 12 1 -0.000004206 -0.000002061 -0.000010423 13 1 0.000003812 -0.000004642 0.000008997 14 6 -0.000021176 0.000014772 -0.000012288 15 1 0.000005028 -0.000000856 -0.000001061 16 1 0.000004446 -0.000004529 0.000000928 17 1 0.000002368 -0.000004800 0.000001945 18 6 -0.000008057 -0.000001185 0.000005001 19 6 0.000025347 0.000011975 0.000007706 20 6 -0.000010623 0.000000628 -0.000014926 21 6 -0.000006815 -0.000011732 0.000011025 22 6 0.000024869 0.000008387 0.000007214 23 6 -0.000024749 -0.000002599 -0.000032930 24 1 -0.000000153 0.000004975 0.000002667 25 1 -0.000003197 0.000003032 0.000001509 26 1 -0.000000855 0.000003460 -0.000000281 27 1 -0.000000523 0.000005444 0.000004518 28 1 -0.000003229 -0.000010892 -0.000005694 29 6 0.000003252 0.000002631 -0.000000852 30 1 -0.000000139 -0.000003043 -0.000003438 31 1 0.000002042 -0.000001816 0.000002062 32 1 0.000001114 -0.000005910 -0.000001377 33 1 -0.000009318 0.000018293 -0.000010959 34 1 0.000015908 -0.000012521 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882454 RMS 0.000623562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407955 RMS 0.000289926 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.10D-06 DEPred=-3.19D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 9.5764D-01 2.4537D-01 Trust test= 9.71D-01 RLast= 8.18D-02 DXMaxT set to 5.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00026 0.00122 0.00152 0.00251 0.00256 Eigenvalues --- 0.00317 0.00797 0.01226 0.01969 0.02009 Eigenvalues --- 0.02085 0.02136 0.02144 0.02410 0.02499 Eigenvalues --- 0.02642 0.02660 0.02741 0.02805 0.03062 Eigenvalues --- 0.03462 0.03518 0.03612 0.04213 0.04309 Eigenvalues --- 0.05047 0.05196 0.05323 0.05412 0.05456 Eigenvalues --- 0.07067 0.07140 0.08500 0.09028 0.11665 Eigenvalues --- 0.11823 0.12476 0.12745 0.12972 0.13175 Eigenvalues --- 0.14070 0.14196 0.14394 0.14509 0.14761 Eigenvalues --- 0.14921 0.15430 0.15881 0.15983 0.16023 Eigenvalues --- 0.16037 0.16081 0.16264 0.16615 0.16816 Eigenvalues --- 0.17288 0.18283 0.18747 0.19374 0.19537 Eigenvalues --- 0.19820 0.20170 0.21896 0.22045 0.23461 Eigenvalues --- 0.28360 0.32133 0.32230 0.33559 0.33705 Eigenvalues --- 0.33813 0.33891 0.33926 0.33959 0.34029 Eigenvalues --- 0.34077 0.34119 0.34224 0.34420 0.34436 Eigenvalues --- 0.34686 0.34928 0.35092 0.35125 0.35131 Eigenvalues --- 0.35157 0.35182 0.36171 0.37354 0.41424 Eigenvalues --- 0.41610 0.45512 0.45700 0.46581 0.59762 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.16913823D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92405 0.07595 Iteration 1 RMS(Cart)= 0.01479317 RMS(Int)= 0.00007364 Iteration 2 RMS(Cart)= 0.00012303 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53117 0.00000 0.00000 -0.00003 -0.00002 2.53115 R2 2.84022 0.00000 0.00000 0.00002 0.00002 2.84024 R3 2.06213 -0.00001 0.00001 -0.00006 -0.00005 2.06208 R4 2.86534 -0.00004 0.00002 -0.00017 -0.00015 2.86520 R5 2.06416 0.00000 0.00000 0.00000 0.00001 2.06417 R6 2.07902 0.00000 -0.00002 0.00004 0.00002 2.07904 R7 2.91745 0.00001 -0.00001 0.00013 0.00012 2.91757 R8 3.63792 -0.00001 0.00002 -0.00018 -0.00016 3.63775 R9 2.07285 0.00001 0.00000 0.00003 0.00003 2.07288 R10 2.07105 -0.00001 -0.00001 0.00000 0.00000 2.07105 R11 2.07108 0.00000 0.00000 0.00001 0.00001 2.07109 R12 3.57931 0.00002 -0.00003 0.00005 0.00003 3.57934 R13 3.57856 0.00001 0.00003 -0.00001 0.00002 3.57858 R14 3.58707 -0.00001 0.00000 -0.00008 -0.00007 3.58699 R15 2.07219 0.00001 0.00000 0.00002 0.00002 2.07221 R16 2.06991 0.00001 -0.00001 0.00003 0.00002 2.06994 R17 2.07142 0.00001 0.00000 0.00002 0.00002 2.07144 R18 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R19 2.07214 0.00000 0.00000 0.00002 0.00002 2.07217 R20 2.07084 0.00000 0.00000 0.00001 0.00000 2.07084 R21 2.66174 0.00001 0.00000 0.00011 0.00011 2.66185 R22 2.65901 -0.00002 0.00000 -0.00014 -0.00014 2.65887 R23 2.63666 -0.00001 0.00000 -0.00011 -0.00010 2.63656 R24 2.05744 0.00000 0.00000 0.00008 0.00009 2.05752 R25 2.63876 0.00001 0.00000 0.00011 0.00011 2.63887 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63658 -0.00001 0.00000 -0.00008 -0.00009 2.63649 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63942 0.00002 0.00000 0.00010 0.00010 2.63953 R30 2.05478 0.00000 0.00000 0.00001 0.00001 2.05478 R31 2.05535 0.00000 -0.00001 -0.00003 -0.00004 2.05531 R32 2.07665 0.00000 0.00000 0.00001 0.00001 2.07666 R33 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 R34 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17790 -0.00001 0.00001 -0.00008 -0.00006 2.17784 A2 2.08417 0.00002 0.00000 0.00015 0.00014 2.08431 A3 2.02057 -0.00001 -0.00001 -0.00005 -0.00006 2.02051 A4 2.21214 0.00002 -0.00006 0.00021 0.00015 2.21229 A5 2.04655 0.00005 -0.00002 0.00011 0.00009 2.04664 A6 2.02369 -0.00003 0.00005 -0.00022 -0.00017 2.02352 A7 1.87160 0.00002 0.00002 -0.00017 -0.00015 1.87146 A8 1.97566 -0.00025 0.00008 -0.00033 -0.00025 1.97541 A9 1.96006 0.00030 -0.00014 0.00068 0.00054 1.96060 A10 1.88889 -0.00082 0.00018 -0.00068 -0.00050 1.88839 A11 1.78664 0.00085 -0.00011 0.00071 0.00060 1.78724 A12 1.96699 -0.00005 -0.00003 -0.00017 -0.00020 1.96678 A13 1.93769 0.00000 0.00001 -0.00004 -0.00003 1.93766 A14 1.94337 -0.00001 0.00000 -0.00014 -0.00014 1.94323 A15 1.94382 0.00000 -0.00003 0.00010 0.00007 1.94390 A16 1.88578 0.00000 0.00002 -0.00010 -0.00007 1.88571 A17 1.87084 0.00000 0.00002 0.00006 0.00008 1.87092 A18 1.87929 0.00001 -0.00002 0.00013 0.00011 1.87939 A19 1.95656 -0.00001 -0.00001 -0.00008 -0.00009 1.95647 A20 1.90488 0.00000 -0.00002 0.00008 0.00006 1.90493 A21 1.88244 0.00000 0.00003 -0.00043 -0.00040 1.88203 A22 1.90935 0.00001 0.00001 0.00037 0.00038 1.90973 A23 1.90716 0.00000 -0.00002 0.00008 0.00006 1.90722 A24 1.90266 0.00000 0.00001 -0.00002 -0.00001 1.90266 A25 1.93101 0.00000 0.00003 0.00041 0.00044 1.93145 A26 1.93059 -0.00001 -0.00003 0.00003 0.00000 1.93059 A27 1.96597 0.00000 -0.00003 -0.00040 -0.00043 1.96554 A28 1.87631 0.00000 -0.00001 -0.00032 -0.00033 1.87598 A29 1.87855 0.00000 0.00001 0.00001 0.00002 1.87857 A30 1.87801 0.00000 0.00003 0.00025 0.00029 1.87830 A31 1.93620 0.00000 -0.00004 0.00002 -0.00003 1.93618 A32 1.95461 -0.00001 -0.00006 -0.00056 -0.00062 1.95399 A33 1.93241 0.00000 0.00002 0.00034 0.00037 1.93278 A34 1.87573 0.00000 -0.00001 -0.00014 -0.00015 1.87558 A35 1.88486 0.00000 0.00002 0.00014 0.00016 1.88502 A36 1.87714 0.00001 0.00007 0.00022 0.00029 1.87742 A37 2.10566 0.00001 0.00000 -0.00023 -0.00024 2.10543 A38 2.13255 -0.00002 0.00001 0.00023 0.00024 2.13279 A39 2.04486 0.00001 -0.00001 0.00002 0.00002 2.04488 A40 2.12326 0.00000 0.00001 0.00001 0.00001 2.12327 A41 2.09157 0.00000 0.00002 0.00004 0.00006 2.09163 A42 2.06835 0.00001 -0.00003 -0.00004 -0.00007 2.06828 A43 2.09392 0.00000 0.00000 -0.00002 -0.00002 2.09390 A44 2.09374 0.00000 -0.00001 0.00005 0.00004 2.09379 A45 2.09552 0.00000 0.00001 -0.00003 -0.00002 2.09549 A46 2.08725 0.00000 -0.00001 0.00000 -0.00001 2.08724 A47 2.09769 0.00000 0.00001 -0.00006 -0.00005 2.09764 A48 2.09824 0.00000 0.00000 0.00006 0.00006 2.09830 A49 2.09499 0.00000 0.00000 0.00002 0.00003 2.09502 A50 2.09558 0.00000 -0.00001 0.00005 0.00004 2.09561 A51 2.09262 0.00000 0.00001 -0.00007 -0.00006 2.09255 A52 2.12208 0.00000 0.00000 -0.00003 -0.00002 2.12206 A53 2.09084 0.00000 -0.00002 0.00004 0.00002 2.09086 A54 2.07026 0.00000 0.00001 -0.00001 0.00000 2.07027 A55 1.94583 0.00000 0.00003 -0.00009 -0.00006 1.94577 A56 1.94525 0.00000 -0.00002 0.00003 0.00002 1.94527 A57 1.94480 0.00000 -0.00001 0.00005 0.00003 1.94483 A58 1.85791 0.00000 0.00001 -0.00001 -0.00001 1.85790 A59 1.88282 0.00000 0.00001 -0.00004 -0.00004 1.88278 A60 1.88341 0.00000 -0.00002 0.00006 0.00005 1.88346 D1 3.13537 0.00063 -0.00032 0.00143 0.00111 3.13648 D2 0.03870 -0.00062 0.00023 -0.00115 -0.00092 0.03778 D3 -0.04333 0.00063 -0.00040 0.00206 0.00166 -0.04167 D4 -3.14000 -0.00061 0.00015 -0.00053 -0.00037 -3.14037 D5 2.06793 0.00000 -0.00017 0.00083 0.00066 2.06858 D6 -2.14187 0.00000 -0.00015 0.00077 0.00062 -2.14124 D7 -0.03679 0.00001 -0.00019 0.00091 0.00072 -0.03607 D8 -1.03777 0.00000 -0.00010 0.00022 0.00012 -1.03765 D9 1.03562 0.00000 -0.00008 0.00016 0.00009 1.03571 D10 3.14070 0.00000 -0.00012 0.00030 0.00018 3.14088 D11 3.14159 -0.00241 0.00000 0.00000 0.00000 3.14159 D12 1.05962 -0.00125 -0.00029 0.00115 0.00087 1.06048 D13 -1.19219 -0.00124 -0.00019 0.00108 0.00089 -1.19130 D14 -0.04441 -0.00118 -0.00055 0.00256 0.00202 -0.04239 D15 -2.12638 -0.00003 -0.00084 0.00372 0.00288 -2.12350 D16 1.90499 -0.00001 -0.00074 0.00365 0.00291 1.90790 D17 0.98856 -0.00028 -0.00002 -0.00242 -0.00244 0.98612 D18 3.09051 -0.00029 0.00001 -0.00266 -0.00265 3.08786 D19 -1.09481 -0.00028 -0.00003 -0.00253 -0.00257 -1.09737 D20 -1.08345 0.00040 -0.00022 -0.00155 -0.00177 -1.08522 D21 1.01850 0.00039 -0.00019 -0.00179 -0.00198 1.01652 D22 3.11638 0.00040 -0.00023 -0.00166 -0.00189 3.11448 D23 -3.04637 -0.00012 -0.00018 -0.00191 -0.00209 -3.04846 D24 -0.94442 -0.00013 -0.00014 -0.00216 -0.00230 -0.94672 D25 1.15345 -0.00012 -0.00019 -0.00203 -0.00221 1.15124 D26 1.20937 -0.00024 -0.00017 0.00293 0.00277 1.21214 D27 -0.90875 -0.00024 -0.00016 0.00247 0.00231 -0.90644 D28 -2.97354 -0.00024 -0.00018 0.00269 0.00251 -2.97102 D29 -3.07200 0.00038 -0.00026 0.00342 0.00316 -3.06884 D30 1.09306 0.00038 -0.00026 0.00296 0.00270 1.09576 D31 -0.97172 0.00037 -0.00028 0.00318 0.00290 -0.96882 D32 -1.04695 -0.00011 -0.00013 0.00295 0.00282 -1.04413 D33 3.11811 -0.00012 -0.00012 0.00249 0.00236 3.12047 D34 1.05333 -0.00012 -0.00014 0.00271 0.00257 1.05590 D35 3.05523 0.00000 0.00099 0.00179 0.00279 3.05802 D36 -1.15070 0.00000 0.00098 0.00168 0.00266 -1.14803 D37 0.95178 0.00000 0.00098 0.00176 0.00274 0.95451 D38 -1.11241 0.00000 0.00097 0.00209 0.00306 -1.10935 D39 0.96485 0.00000 0.00095 0.00198 0.00294 0.96779 D40 3.06732 0.00000 0.00096 0.00205 0.00301 3.07033 D41 0.96938 0.00000 0.00098 0.00233 0.00331 0.97269 D42 3.04664 0.00001 0.00096 0.00223 0.00319 3.04983 D43 -1.13408 0.00001 0.00097 0.00230 0.00327 -1.13081 D44 -3.13785 0.00000 -0.00001 -0.00085 -0.00087 -3.13872 D45 -1.04210 0.00000 -0.00009 -0.00140 -0.00149 -1.04359 D46 1.05284 0.00000 -0.00002 -0.00127 -0.00129 1.05155 D47 0.99878 0.00001 0.00001 -0.00104 -0.00103 0.99774 D48 3.09453 0.00000 -0.00007 -0.00159 -0.00166 3.09287 D49 -1.09371 0.00000 0.00000 -0.00146 -0.00146 -1.09517 D50 -1.08578 0.00000 0.00002 -0.00134 -0.00132 -1.08711 D51 1.00997 0.00000 -0.00006 -0.00189 -0.00195 1.00802 D52 3.10491 0.00000 0.00001 -0.00176 -0.00175 3.10316 D53 1.24717 0.00000 -0.00205 -0.02036 -0.02240 1.22477 D54 -1.87767 0.00000 -0.00219 -0.02174 -0.02393 -1.90160 D55 -2.90495 -0.00001 -0.00206 -0.02068 -0.02273 -2.92768 D56 0.25340 -0.00001 -0.00220 -0.02206 -0.02426 0.22914 D57 -0.81903 0.00000 -0.00205 -0.02019 -0.02224 -0.84127 D58 2.33932 0.00000 -0.00219 -0.02157 -0.02377 2.31555 D59 -3.12355 0.00000 -0.00017 -0.00176 -0.00193 -3.12547 D60 0.02273 0.00000 -0.00020 -0.00225 -0.00245 0.02028 D61 0.00211 0.00000 -0.00003 -0.00044 -0.00047 0.00163 D62 -3.13480 -0.00001 -0.00006 -0.00093 -0.00099 -3.13580 D63 3.12379 0.00000 0.00019 0.00171 0.00190 3.12569 D64 -0.02083 0.00000 0.00022 0.00190 0.00212 -0.01870 D65 -0.00160 0.00000 0.00005 0.00038 0.00042 -0.00117 D66 3.13697 0.00000 0.00008 0.00057 0.00065 3.13762 D67 -0.00126 0.00000 -0.00001 0.00022 0.00021 -0.00106 D68 -3.14010 0.00000 0.00001 0.00002 0.00003 -3.14007 D69 3.13571 0.00001 0.00002 0.00070 0.00072 3.13643 D70 -0.00313 0.00001 0.00004 0.00050 0.00054 -0.00259 D71 -0.00017 0.00000 0.00004 0.00008 0.00013 -0.00004 D72 -3.14014 0.00000 0.00002 -0.00008 -0.00006 -3.14020 D73 3.13866 0.00000 0.00002 0.00028 0.00031 3.13897 D74 -0.00131 0.00000 0.00000 0.00012 0.00012 -0.00119 D75 0.00067 0.00000 -0.00003 -0.00015 -0.00018 0.00049 D76 -3.13928 0.00000 -0.00006 -0.00026 -0.00031 -3.13959 D77 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D78 0.00069 0.00000 -0.00003 -0.00010 -0.00013 0.00057 D79 0.00024 0.00000 -0.00002 -0.00009 -0.00011 0.00014 D80 -3.13835 0.00000 -0.00005 -0.00028 -0.00033 -3.13868 D81 3.14020 0.00000 0.00001 0.00002 0.00003 3.14022 D82 0.00160 0.00000 -0.00002 -0.00017 -0.00019 0.00140 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.074227 0.001800 NO RMS Displacement 0.014798 0.001200 NO Predicted change in Energy=-5.989071D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655915 -0.048357 0.774744 2 6 0 0.658948 0.206002 0.752369 3 6 0 1.610221 0.170051 1.932471 4 1 0 2.609746 0.430001 1.553292 5 6 0 1.694870 -1.218156 2.602823 6 1 0 1.984469 -1.988356 1.877453 7 1 0 2.429649 -1.224225 3.415947 8 1 0 0.728773 -1.517516 3.024954 9 14 0 1.265773 1.583560 3.193039 10 6 0 -0.367775 1.331060 4.117911 11 1 0 -0.499738 2.100964 4.887519 12 1 0 -1.216327 1.405255 3.429237 13 1 0 -0.425861 0.354278 4.611961 14 6 0 1.219321 3.238258 2.273294 15 1 0 1.027382 4.066138 2.965888 16 1 0 2.165979 3.449789 1.761921 17 1 0 0.426996 3.239351 1.516270 18 6 0 2.695181 1.609976 4.441674 19 6 0 3.980122 2.036331 4.052732 20 6 0 5.050375 2.046349 4.947756 21 6 0 4.860947 1.627766 6.266437 22 6 0 3.598264 1.201529 6.679297 23 6 0 2.532835 1.194424 5.776082 24 1 0 1.557793 0.860254 6.123277 25 1 0 3.441563 0.875721 7.704777 26 1 0 5.692102 1.635370 6.967075 27 1 0 6.030639 2.382376 4.618417 28 1 0 4.153513 2.372271 3.031677 29 6 0 -1.560322 0.006543 -0.424425 30 1 0 -2.016944 -0.971799 -0.629282 31 1 0 -2.389583 0.710873 -0.270518 32 1 0 -1.015741 0.318207 -1.322630 33 1 0 -1.127456 -0.351220 1.711044 34 1 0 1.094076 0.507562 -0.203073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339427 0.000000 3 C 2.554096 1.516197 0.000000 4 H 3.391093 2.120676 1.100183 0.000000 5 C 3.199452 2.554514 1.543910 2.157530 0.000000 6 H 3.457050 2.799648 2.191303 2.518830 1.096921 7 H 4.228395 3.503652 2.194577 2.497675 1.095951 8 H 3.023117 2.853074 2.195075 3.081667 1.095971 9 Si 3.493450 2.867538 1.925015 2.413655 2.895184 10 C 3.628028 3.694157 3.168053 4.031726 3.612271 11 H 4.643156 4.693922 4.112500 4.855726 4.588322 12 H 3.077886 3.481449 3.428616 4.371399 4.005036 13 H 3.865136 4.011889 3.370347 4.310000 3.317632 14 C 4.069890 3.438286 3.111728 3.215274 4.493814 15 H 4.956175 4.464982 4.072732 4.209607 5.338644 16 H 4.601590 3.716516 3.330861 3.059342 4.766422 17 H 3.539997 3.136647 3.315697 3.557839 4.759987 18 C 5.237012 4.441662 3.089761 3.121280 3.518569 19 C 6.048469 5.027196 3.687132 3.271915 4.232765 20 C 7.373165 6.346084 4.944401 4.482369 5.235945 21 C 7.962653 7.076946 5.610296 5.358757 5.616528 22 C 7.384037 6.690227 5.248678 5.277153 5.108368 23 C 6.060200 5.452167 4.083369 4.292110 4.073365 24 H 5.859428 5.484764 4.247586 4.709192 4.090499 25 H 8.103617 7.518474 6.096828 6.223452 5.784911 26 H 9.026474 8.123935 6.645010 6.345304 6.570173 27 H 8.086550 6.966921 5.625725 4.990918 5.985428 28 H 5.838132 4.701059 3.539260 2.888122 4.372644 29 C 1.502988 2.519879 3.953990 4.634669 4.610900 30 H 2.162506 3.233662 4.585054 5.304238 4.927957 31 H 2.162084 3.254956 4.598269 5.329022 5.353504 32 H 2.159357 2.668856 4.184890 4.628995 5.011687 33 H 1.091208 2.102568 2.795644 3.821240 3.084213 34 H 2.080298 1.092311 2.222806 2.321227 3.348449 6 7 8 9 10 6 H 0.000000 7 H 1.774554 0.000000 8 H 1.764998 1.769710 0.000000 9 Si 3.873741 3.047614 3.151713 0.000000 10 C 4.644483 3.853287 3.242123 1.894103 0.000000 11 H 5.652815 4.669445 4.251092 2.501200 1.096569 12 H 4.916271 4.495274 3.534042 2.499681 1.095363 13 H 4.333031 3.475063 2.712081 2.527074 1.096158 14 C 5.297134 4.762804 4.839733 1.893703 3.091746 15 H 6.225560 5.491525 5.591945 2.504321 3.279371 16 H 5.442400 4.965051 5.323057 2.518190 4.057045 17 H 5.466726 5.248133 4.999498 2.501349 3.322916 18 C 4.475302 3.025775 3.956648 1.898155 3.092623 19 C 4.991250 3.666154 4.925183 2.883013 4.405209 20 C 5.924979 4.462207 5.922376 4.197191 5.527805 21 C 6.372883 4.708540 6.121672 4.730011 5.660718 22 C 5.986435 4.230768 5.383438 4.211942 4.723022 23 C 5.062618 3.380939 4.263563 2.903271 3.343911 24 H 5.130658 3.526305 3.992578 3.032284 2.819745 25 H 6.654605 4.881374 5.915028 5.058743 5.252047 26 H 7.265135 5.606371 7.079241 5.817080 6.703167 27 H 6.556498 5.236471 6.771858 5.037237 6.503497 28 H 5.005203 4.006764 5.182599 2.997857 4.765089 29 C 4.673737 5.673017 4.411454 4.853848 4.879481 30 H 4.829950 6.016626 4.603282 5.649445 5.527998 31 H 5.570633 6.368644 5.054701 5.110718 4.871412 32 H 4.956010 6.058376 5.031371 5.215141 5.571824 33 H 3.520225 4.040028 2.555815 3.415732 3.033181 34 H 3.369124 4.228492 3.828125 3.566627 4.635306 11 12 13 14 15 11 H 0.000000 12 H 1.767513 0.000000 13 H 1.769831 1.768680 0.000000 14 C 3.329080 3.260136 4.061198 0.000000 15 H 3.144307 3.511299 4.312699 1.096318 0.000000 16 H 4.323742 4.289529 4.941918 1.096544 1.768001 17 H 3.676966 3.118310 4.316748 1.095840 1.773536 18 C 3.263028 4.045595 3.368483 3.087286 3.315453 19 C 4.557433 5.271631 4.749182 3.497578 3.744332 20 C 5.550708 6.479850 5.741517 4.821863 4.918518 21 C 5.555382 6.710625 5.684136 5.639177 5.615648 22 C 4.562134 5.812460 4.602749 5.405598 5.348348 23 C 3.287531 4.428132 3.288603 4.262874 4.290725 24 H 2.701831 3.905205 2.544597 4.537823 4.530798 25 H 4.997201 6.344809 4.979396 6.326211 6.201943 26 H 6.548298 7.765028 6.679613 6.678817 6.608914 27 H 6.541974 7.408606 6.767542 5.420416 5.531590 28 H 5.017021 5.470682 5.247882 3.151913 3.556151 29 C 5.807598 4.114053 5.174274 5.044610 5.888187 30 H 6.494527 4.771053 5.635659 6.051689 6.897389 31 H 5.666500 3.942953 5.274653 5.087519 5.779946 32 H 6.481546 4.878744 5.963945 5.143236 6.050845 33 H 4.061678 2.458716 3.066803 4.325256 5.072574 34 H 5.567163 4.397441 5.051560 3.688466 4.765525 16 17 18 19 20 16 H 0.000000 17 H 1.768811 0.000000 18 C 3.293333 4.044442 0.000000 19 C 3.246043 4.528311 1.408591 0.000000 20 C 4.520943 5.879964 2.448158 1.395209 0.000000 21 C 5.556373 6.694865 2.832070 2.417285 1.396429 22 C 5.593452 6.392692 2.447314 2.782365 2.412588 23 C 4.618955 5.173227 1.407012 2.402786 2.783864 24 H 5.108523 5.306912 2.164145 3.396762 3.871278 25 H 6.600794 7.278185 3.426960 3.869689 3.399971 26 H 6.543645 7.746314 3.919162 3.403680 2.158325 27 H 4.922858 6.462084 3.428283 2.155079 1.087335 28 H 2.592994 4.115242 2.167007 1.088795 2.140548 29 C 5.524615 4.262250 6.660272 7.406855 8.759135 30 H 6.539506 5.320716 7.388117 8.181376 9.495239 31 H 5.690836 4.185562 6.990563 7.811561 9.185143 32 H 5.426288 4.321334 6.976160 7.536917 8.893929 33 H 5.029609 3.917455 5.090695 6.105019 7.374973 34 H 3.696874 3.296029 5.035130 5.364539 6.674669 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418333 1.396777 0.000000 24 H 3.394170 2.142230 1.087622 0.000000 25 H 2.156164 1.087343 2.155742 2.459669 0.000000 26 H 1.087093 2.157590 3.404976 4.290141 2.487206 27 H 2.157218 3.399717 3.871182 4.958610 4.301040 28 H 3.393881 3.870927 3.397893 4.310679 4.958266 29 C 9.414282 8.860128 7.524048 7.302320 9.584271 30 H 10.080380 9.469384 8.149951 7.856986 10.132382 31 H 9.805236 9.186675 7.811876 7.515631 9.881031 32 H 9.687329 9.279016 7.984477 7.896736 10.083277 33 H 7.780036 7.030433 5.684301 5.305283 7.635847 34 H 7.569593 7.356600 6.188062 6.353120 8.257139 26 27 28 29 30 26 H 0.000000 27 H 2.487734 0.000000 28 H 4.289247 2.457935 0.000000 29 C 10.482605 9.417936 7.084436 0.000000 30 H 11.132447 10.176071 7.915805 1.098919 0.000000 31 H 10.888117 9.879056 7.515108 1.098837 1.760386 32 H 10.744734 9.445015 7.064019 1.095662 1.774051 33 H 8.836219 8.195345 6.086880 2.208075 2.579425 34 H 8.592138 7.150619 4.827101 2.710322 3.471110 31 32 33 34 31 H 0.000000 32 H 1.774421 0.000000 33 H 2.578293 3.108664 0.000000 34 H 3.490238 2.395953 3.055577 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2953257 0.3008261 0.2982028 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5960969599 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000229 0.000197 0.000380 Rot= 1.000000 0.000044 0.000033 0.000080 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939997644 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566982 -0.002889962 -0.000530712 2 6 -0.000713486 0.003767992 0.000677428 3 6 -0.000381633 0.002048014 0.000365011 4 1 0.000549152 -0.002942766 -0.000537504 5 6 -0.000011863 -0.000012730 0.000025421 6 1 -0.000001949 0.000000854 0.000000146 7 1 -0.000003068 0.000004527 0.000008373 8 1 0.000004799 0.000000754 0.000001458 9 14 0.000026165 0.000001123 -0.000009511 10 6 -0.000001194 -0.000006795 -0.000003853 11 1 0.000000335 0.000005149 -0.000002241 12 1 0.000001497 -0.000007158 -0.000005437 13 1 -0.000004735 0.000002154 -0.000001062 14 6 -0.000012309 0.000013614 -0.000011754 15 1 0.000001384 -0.000002574 0.000000238 16 1 0.000007851 -0.000003683 0.000004063 17 1 0.000002373 -0.000002035 0.000002054 18 6 -0.000011680 -0.000009908 0.000013457 19 6 0.000003653 -0.000000592 -0.000004746 20 6 -0.000001440 -0.000010492 -0.000006352 21 6 -0.000011516 0.000003588 0.000008915 22 6 0.000012254 0.000004534 0.000003554 23 6 -0.000007845 0.000006291 -0.000005503 24 1 0.000004610 0.000002234 -0.000008556 25 1 0.000001292 0.000001145 -0.000000197 26 1 -0.000001971 0.000003014 0.000002294 27 1 -0.000000106 0.000002377 0.000002061 28 1 -0.000004752 0.000011114 0.000009882 29 6 -0.000002598 -0.000007491 0.000001549 30 1 0.000001079 0.000000022 -0.000002495 31 1 0.000003185 -0.000000529 -0.000000365 32 1 0.000001318 -0.000000489 0.000002097 33 1 -0.000004686 0.000000654 0.000006765 34 1 -0.000011097 0.000018051 -0.000004478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767992 RMS 0.000609155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369531 RMS 0.000285306 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.29D-08 DEPred=-5.99D-07 R= 2.16D-02 Trust test= 2.16D-02 RLast= 5.92D-02 DXMaxT set to 2.85D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00042 0.00122 0.00160 0.00251 0.00258 Eigenvalues --- 0.00307 0.00768 0.01226 0.01953 0.02013 Eigenvalues --- 0.02093 0.02136 0.02147 0.02409 0.02502 Eigenvalues --- 0.02643 0.02677 0.02743 0.02812 0.03071 Eigenvalues --- 0.03402 0.03502 0.03605 0.04226 0.04290 Eigenvalues --- 0.05046 0.05204 0.05330 0.05412 0.05465 Eigenvalues --- 0.07070 0.07140 0.08503 0.09008 0.11674 Eigenvalues --- 0.11823 0.12475 0.12737 0.13003 0.13171 Eigenvalues --- 0.14073 0.14207 0.14400 0.14506 0.14826 Eigenvalues --- 0.14921 0.15397 0.15878 0.15984 0.16025 Eigenvalues --- 0.16039 0.16083 0.16259 0.16606 0.16800 Eigenvalues --- 0.17277 0.18294 0.18746 0.19445 0.19527 Eigenvalues --- 0.19816 0.20246 0.21896 0.22046 0.23460 Eigenvalues --- 0.28289 0.32127 0.32174 0.33557 0.33704 Eigenvalues --- 0.33811 0.33891 0.33926 0.33954 0.34030 Eigenvalues --- 0.34077 0.34112 0.34224 0.34421 0.34427 Eigenvalues --- 0.34684 0.34929 0.35095 0.35125 0.35131 Eigenvalues --- 0.35160 0.35180 0.36180 0.37280 0.41421 Eigenvalues --- 0.41601 0.45511 0.45706 0.46586 0.59767 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.82258428D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.52928 0.45038 0.02034 Iteration 1 RMS(Cart)= 0.00739411 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53115 -0.00001 0.00001 0.00000 0.00001 2.53116 R2 2.84024 0.00000 -0.00001 0.00000 -0.00001 2.84023 R3 2.06208 0.00001 0.00003 -0.00002 0.00001 2.06209 R4 2.86520 0.00001 0.00008 -0.00007 0.00000 2.86520 R5 2.06417 0.00000 0.00000 0.00001 0.00001 2.06418 R6 2.07904 -0.00001 -0.00001 -0.00002 -0.00003 2.07901 R7 2.91757 0.00002 -0.00006 0.00004 -0.00002 2.91755 R8 3.63775 -0.00001 0.00008 0.00002 0.00010 3.63785 R9 2.07288 0.00000 -0.00001 0.00001 0.00000 2.07288 R10 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R11 2.07109 0.00000 0.00000 -0.00001 -0.00001 2.07107 R12 3.57934 0.00000 -0.00002 0.00008 0.00006 3.57939 R13 3.57858 0.00001 0.00000 0.00001 0.00001 3.57859 R14 3.58699 0.00000 0.00004 -0.00003 0.00000 3.58700 R15 2.07221 0.00000 -0.00001 0.00001 0.00000 2.07221 R16 2.06994 0.00000 -0.00001 0.00001 0.00000 2.06994 R17 2.07144 0.00000 -0.00001 0.00000 -0.00001 2.07143 R18 2.07174 0.00000 0.00000 0.00000 -0.00001 2.07173 R19 2.07217 0.00000 -0.00001 0.00001 0.00000 2.07217 R20 2.07084 0.00000 0.00000 -0.00001 -0.00002 2.07082 R21 2.66185 0.00000 -0.00005 0.00002 -0.00003 2.66182 R22 2.65887 -0.00001 0.00007 -0.00003 0.00004 2.65891 R23 2.63656 0.00000 0.00005 -0.00002 0.00003 2.63659 R24 2.05752 -0.00001 -0.00004 -0.00001 -0.00005 2.05748 R25 2.63887 0.00000 -0.00005 0.00002 -0.00003 2.63883 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63649 -0.00001 0.00004 -0.00003 0.00002 2.63650 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63953 0.00001 -0.00005 0.00003 -0.00002 2.63951 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05531 -0.00001 0.00002 -0.00001 0.00000 2.05531 R32 2.07666 0.00000 -0.00001 0.00000 0.00000 2.07665 R33 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 R34 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17784 0.00001 0.00003 -0.00002 0.00002 2.17785 A2 2.08431 0.00000 -0.00007 0.00005 -0.00002 2.08429 A3 2.02051 -0.00001 0.00003 -0.00002 0.00000 2.02051 A4 2.21229 -0.00002 -0.00009 -0.00002 -0.00010 2.21219 A5 2.04664 0.00005 -0.00005 0.00003 -0.00002 2.04662 A6 2.02352 0.00002 0.00009 -0.00001 0.00008 2.02361 A7 1.87146 0.00002 0.00008 0.00006 0.00013 1.87159 A8 1.97541 -0.00024 0.00014 0.00005 0.00019 1.97560 A9 1.96060 0.00029 -0.00029 0.00004 -0.00026 1.96034 A10 1.88839 -0.00080 0.00028 0.00006 0.00035 1.88874 A11 1.78724 0.00084 -0.00031 0.00002 -0.00029 1.78694 A12 1.96678 -0.00005 0.00009 -0.00021 -0.00012 1.96666 A13 1.93766 0.00000 0.00002 0.00000 0.00002 1.93768 A14 1.94323 0.00000 0.00007 -0.00006 0.00001 1.94324 A15 1.94390 0.00000 -0.00004 0.00002 -0.00003 1.94387 A16 1.88571 0.00001 0.00004 0.00000 0.00004 1.88575 A17 1.87092 0.00000 -0.00003 0.00001 -0.00002 1.87090 A18 1.87939 0.00000 -0.00005 0.00003 -0.00003 1.87936 A19 1.95647 -0.00002 0.00004 -0.00022 -0.00018 1.95629 A20 1.90493 0.00001 -0.00003 0.00010 0.00007 1.90501 A21 1.88203 0.00001 0.00020 0.00002 0.00021 1.88225 A22 1.90973 0.00000 -0.00018 0.00006 -0.00011 1.90962 A23 1.90722 0.00001 -0.00003 0.00000 -0.00003 1.90719 A24 1.90266 -0.00001 0.00001 0.00004 0.00004 1.90270 A25 1.93145 0.00000 -0.00020 0.00001 -0.00019 1.93126 A26 1.93059 -0.00001 -0.00001 -0.00003 -0.00004 1.93055 A27 1.96554 0.00001 0.00020 0.00002 0.00021 1.96575 A28 1.87598 0.00000 0.00015 0.00003 0.00018 1.87616 A29 1.87857 0.00000 -0.00001 -0.00001 -0.00002 1.87855 A30 1.87830 0.00000 -0.00013 -0.00001 -0.00014 1.87816 A31 1.93618 0.00000 0.00000 0.00002 0.00002 1.93619 A32 1.95399 -0.00001 0.00028 -0.00005 0.00023 1.95422 A33 1.93278 0.00000 -0.00017 -0.00001 -0.00017 1.93260 A34 1.87558 0.00000 0.00007 -0.00001 0.00006 1.87564 A35 1.88502 0.00000 -0.00007 0.00005 -0.00002 1.88500 A36 1.87742 0.00001 -0.00012 0.00000 -0.00012 1.87731 A37 2.10543 0.00000 0.00011 0.00004 0.00015 2.10558 A38 2.13279 0.00001 -0.00011 -0.00005 -0.00016 2.13262 A39 2.04488 0.00000 -0.00001 0.00001 0.00000 2.04488 A40 2.12327 0.00000 0.00000 -0.00001 -0.00001 2.12326 A41 2.09163 0.00000 -0.00002 -0.00003 -0.00005 2.09158 A42 2.06828 0.00000 0.00003 0.00004 0.00006 2.06834 A43 2.09390 0.00000 0.00001 0.00000 0.00001 2.09392 A44 2.09379 0.00000 -0.00002 0.00001 -0.00001 2.09378 A45 2.09549 0.00000 0.00001 -0.00002 -0.00001 2.09549 A46 2.08724 0.00000 0.00000 0.00000 0.00001 2.08725 A47 2.09764 0.00000 0.00003 -0.00001 0.00002 2.09766 A48 2.09830 0.00000 -0.00003 0.00001 -0.00002 2.09828 A49 2.09502 0.00000 -0.00001 0.00000 -0.00001 2.09501 A50 2.09561 0.00000 -0.00002 0.00001 -0.00001 2.09560 A51 2.09255 0.00000 0.00003 0.00000 0.00003 2.09258 A52 2.12206 0.00000 0.00001 0.00000 0.00001 2.12206 A53 2.09086 -0.00001 -0.00002 0.00000 -0.00001 2.09085 A54 2.07027 0.00000 0.00000 0.00000 0.00001 2.07027 A55 1.94577 0.00001 0.00003 0.00002 0.00006 1.94583 A56 1.94527 0.00000 -0.00001 -0.00001 -0.00002 1.94524 A57 1.94483 0.00000 -0.00002 0.00000 -0.00002 1.94481 A58 1.85790 0.00000 0.00001 0.00000 0.00000 1.85791 A59 1.88278 0.00000 0.00002 -0.00002 0.00000 1.88278 A60 1.88346 0.00000 -0.00003 0.00001 -0.00002 1.88344 D1 3.13648 0.00060 -0.00061 0.00004 -0.00057 3.13591 D2 0.03778 -0.00060 0.00050 -0.00012 0.00037 0.03815 D3 -0.04167 0.00060 -0.00089 0.00026 -0.00063 -0.04229 D4 -3.14037 -0.00060 0.00022 0.00010 0.00032 -3.14005 D5 2.06858 0.00000 -0.00036 0.00018 -0.00018 2.06841 D6 -2.14124 0.00000 -0.00033 0.00018 -0.00015 -2.14140 D7 -0.03607 0.00000 -0.00039 0.00018 -0.00021 -0.03628 D8 -1.03765 0.00000 -0.00008 -0.00004 -0.00013 -1.03778 D9 1.03571 0.00000 -0.00006 -0.00004 -0.00010 1.03560 D10 3.14088 0.00000 -0.00012 -0.00004 -0.00015 3.14072 D11 3.14159 -0.00237 0.00000 0.00000 0.00000 3.14159 D12 1.06048 -0.00125 -0.00049 -0.00015 -0.00063 1.05985 D13 -1.19130 -0.00122 -0.00047 0.00007 -0.00040 -1.19170 D14 -0.04239 -0.00118 -0.00110 0.00016 -0.00094 -0.04333 D15 -2.12350 -0.00006 -0.00158 0.00001 -0.00157 -2.12507 D16 1.90790 -0.00002 -0.00157 0.00023 -0.00134 1.90656 D17 0.98612 -0.00027 0.00114 -0.00019 0.00095 0.98707 D18 3.08786 -0.00026 0.00125 -0.00023 0.00102 3.08888 D19 -1.09737 -0.00027 0.00120 -0.00022 0.00098 -1.09639 D20 -1.08522 0.00039 0.00077 -0.00033 0.00044 -1.08478 D21 1.01652 0.00039 0.00088 -0.00037 0.00051 1.01703 D22 3.11448 0.00039 0.00083 -0.00036 0.00047 3.11495 D23 -3.04846 -0.00012 0.00093 -0.00028 0.00065 -3.04781 D24 -0.94672 -0.00012 0.00104 -0.00032 0.00073 -0.94599 D25 1.15124 -0.00012 0.00099 -0.00031 0.00068 1.15192 D26 1.21214 -0.00025 -0.00135 0.00079 -0.00055 1.21158 D27 -0.90644 -0.00025 -0.00113 0.00078 -0.00034 -0.90679 D28 -2.97102 -0.00025 -0.00123 0.00067 -0.00056 -2.97158 D29 -3.06884 0.00036 -0.00156 0.00088 -0.00067 -3.06952 D30 1.09576 0.00036 -0.00134 0.00087 -0.00046 1.09530 D31 -0.96882 0.00036 -0.00144 0.00076 -0.00068 -0.96949 D32 -1.04413 -0.00012 -0.00136 0.00087 -0.00049 -1.04462 D33 3.12047 -0.00012 -0.00114 0.00086 -0.00028 3.12019 D34 1.05590 -0.00012 -0.00125 0.00075 -0.00049 1.05540 D35 3.05802 0.00000 -0.00104 0.00062 -0.00043 3.05759 D36 -1.14803 0.00000 -0.00099 0.00063 -0.00036 -1.14839 D37 0.95451 0.00000 -0.00103 0.00061 -0.00041 0.95410 D38 -1.10935 0.00000 -0.00118 0.00065 -0.00053 -1.10988 D39 0.96779 0.00001 -0.00113 0.00067 -0.00046 0.96733 D40 3.07033 0.00000 -0.00116 0.00064 -0.00052 3.06982 D41 0.97269 0.00000 -0.00130 0.00073 -0.00057 0.97213 D42 3.04983 0.00000 -0.00124 0.00075 -0.00049 3.04933 D43 -1.13081 0.00000 -0.00128 0.00073 -0.00055 -1.13136 D44 -3.13872 -0.00001 0.00040 0.00004 0.00045 -3.13827 D45 -1.04359 -0.00001 0.00068 0.00001 0.00069 -1.04290 D46 1.05155 -0.00001 0.00060 -0.00003 0.00058 1.05213 D47 0.99774 0.00001 0.00049 0.00020 0.00069 0.99843 D48 3.09287 0.00000 0.00076 0.00017 0.00094 3.09381 D49 -1.09517 0.00001 0.00069 0.00013 0.00082 -1.09435 D50 -1.08711 0.00000 0.00063 0.00014 0.00077 -1.08634 D51 1.00802 0.00000 0.00090 0.00011 0.00101 1.00904 D52 3.10316 0.00000 0.00083 0.00007 0.00090 3.10406 D53 1.22477 0.00002 0.01000 0.00139 0.01138 1.23615 D54 -1.90160 0.00002 0.01068 0.00149 0.01216 -1.88944 D55 -2.92768 0.00000 0.01015 0.00113 0.01128 -2.91640 D56 0.22914 0.00000 0.01083 0.00123 0.01206 0.24120 D57 -0.84127 0.00000 0.00992 0.00123 0.01115 -0.83012 D58 2.31555 0.00000 0.01060 0.00133 0.01193 2.32748 D59 -3.12547 0.00000 0.00086 0.00016 0.00102 -3.12446 D60 0.02028 0.00001 0.00110 0.00020 0.00130 0.02158 D61 0.00163 0.00000 0.00021 0.00006 0.00028 0.00191 D62 -3.13580 0.00001 0.00045 0.00011 0.00056 -3.13524 D63 3.12569 0.00000 -0.00084 -0.00013 -0.00097 3.12472 D64 -0.01870 0.00000 -0.00094 -0.00018 -0.00112 -0.01982 D65 -0.00117 0.00000 -0.00019 -0.00004 -0.00022 -0.00140 D66 3.13762 0.00000 -0.00028 -0.00008 -0.00036 3.13725 D67 -0.00106 0.00000 -0.00010 -0.00005 -0.00015 -0.00120 D68 -3.14007 0.00000 -0.00001 0.00006 0.00005 -3.14002 D69 3.13643 -0.00001 -0.00033 -0.00009 -0.00043 3.13600 D70 -0.00259 0.00000 -0.00024 0.00001 -0.00023 -0.00282 D71 -0.00004 0.00000 -0.00005 0.00000 -0.00005 -0.00009 D72 -3.14020 0.00000 0.00003 0.00006 0.00009 -3.14011 D73 3.13897 0.00000 -0.00014 -0.00011 -0.00024 3.13873 D74 -0.00119 0.00000 -0.00006 -0.00005 -0.00010 -0.00129 D75 0.00049 0.00000 0.00008 0.00003 0.00010 0.00059 D76 -3.13959 0.00000 0.00013 0.00004 0.00018 -3.13942 D77 3.14065 0.00000 -0.00001 -0.00003 -0.00004 3.14061 D78 0.00057 0.00000 0.00005 -0.00001 0.00004 0.00060 D79 0.00014 0.00000 0.00005 -0.00001 0.00004 0.00018 D80 -3.13868 0.00000 0.00014 0.00004 0.00018 -3.13851 D81 3.14022 0.00000 -0.00001 -0.00003 -0.00004 3.14019 D82 0.00140 0.00000 0.00008 0.00002 0.00010 0.00151 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.037863 0.001800 NO RMS Displacement 0.007394 0.001200 NO Predicted change in Energy=-2.789879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656749 -0.049316 0.776285 2 6 0 0.658405 0.203510 0.753360 3 6 0 1.609695 0.168092 1.933467 4 1 0 2.609541 0.426339 1.554021 5 6 0 1.692293 -1.218940 2.606479 6 1 0 1.981566 -1.990837 1.882787 7 1 0 2.426408 -1.224295 3.420210 8 1 0 0.725537 -1.516414 3.028415 9 14 0 1.267023 1.584369 3.191489 10 6 0 -0.367494 1.335948 4.115814 11 1 0 -0.498300 2.107133 4.884336 12 1 0 -1.215513 1.410738 3.426546 13 1 0 -0.427801 0.359953 4.611142 14 6 0 1.223465 3.237602 2.268966 15 1 0 1.033033 4.066996 2.960160 16 1 0 2.170293 3.446691 1.756905 17 1 0 0.430977 3.238704 1.512125 18 6 0 2.695672 1.610779 4.440994 19 6 0 3.978308 2.047292 4.055794 20 6 0 5.048227 2.056365 4.951250 21 6 0 4.860717 1.626723 6.266625 22 6 0 3.600256 1.190476 6.675830 23 6 0 2.535177 1.184344 5.772210 24 1 0 1.561825 0.842394 6.116569 25 1 0 3.445030 0.856173 7.698795 26 1 0 5.691583 1.633630 6.967615 27 1 0 6.026686 2.400441 4.624862 28 1 0 4.149997 2.392308 3.037509 29 6 0 -1.561414 0.005610 -0.422682 30 1 0 -2.019102 -0.972399 -0.626745 31 1 0 -2.389903 0.710911 -0.269063 32 1 0 -1.016748 0.316092 -1.321244 33 1 0 -1.128373 -0.350896 1.712963 34 1 0 1.093556 0.504113 -0.202378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339431 0.000000 3 C 2.554037 1.516199 0.000000 4 H 3.391131 2.120764 1.100165 0.000000 5 C 3.199317 2.554670 1.543900 2.157767 0.000000 6 H 3.457536 2.800271 2.191308 2.518964 1.096920 7 H 4.228093 3.503790 2.194576 2.498157 1.095952 8 H 3.022447 2.852810 2.195042 3.081818 1.095965 9 Si 3.493284 2.867343 1.925067 2.413439 2.895105 10 C 3.626994 3.693370 3.167933 4.031490 3.612238 11 H 4.642356 4.693262 4.112317 4.855383 4.588038 12 H 3.076989 3.480645 3.428593 4.371090 4.005378 13 H 3.863424 4.010835 3.370185 4.309971 3.317586 14 C 4.070274 3.438323 3.111852 3.214896 4.493828 15 H 4.956682 4.465067 4.072847 4.209155 5.338617 16 H 4.601722 3.716332 3.330864 3.058861 4.766380 17 H 3.540576 3.136853 3.315955 3.557709 4.760159 18 C 5.236863 4.441790 3.090045 3.121687 3.518455 19 C 6.052660 5.032629 3.694048 3.280226 4.242011 20 C 7.376379 6.350266 4.949352 4.488356 5.242887 21 C 7.962121 7.076797 5.610081 5.358858 5.615459 22 C 7.379960 6.686123 5.243817 5.272415 5.099532 23 C 6.055541 5.447308 4.077405 4.286400 4.063014 24 H 5.851141 5.476162 4.237371 4.699751 4.072696 25 H 8.097262 7.512012 6.089411 6.216193 5.771470 26 H 9.025863 8.123736 6.644717 6.345356 6.568941 27 H 8.092043 6.973770 5.633542 5.000403 5.996728 28 H 5.846320 4.711622 3.552348 2.904957 4.389443 29 C 1.502983 2.519889 3.953957 4.634785 4.611068 30 H 2.162541 3.233651 4.585147 5.304389 4.928385 31 H 2.162064 3.254994 4.598105 5.329076 5.353260 32 H 2.159340 2.668857 4.184884 4.629177 5.012209 33 H 1.091213 2.102566 2.795530 3.821173 3.083509 34 H 2.080296 1.092316 2.222868 2.321464 3.349190 6 7 8 9 10 6 H 0.000000 7 H 1.774582 0.000000 8 H 1.764979 1.769689 0.000000 9 Si 3.873676 3.047142 3.151929 0.000000 10 C 4.644565 3.852868 3.242394 1.894132 0.000000 11 H 5.652644 4.668618 4.251154 2.501076 1.096569 12 H 4.916830 4.495222 3.534742 2.499677 1.095363 13 H 4.333034 3.474863 2.712188 2.527260 1.096153 14 C 5.297209 4.762453 4.839976 1.893707 3.091648 15 H 6.225575 5.490983 5.592287 2.504336 3.279579 16 H 5.442258 4.964906 5.323202 2.518367 4.057099 17 H 5.467157 5.247941 4.999705 2.501212 3.322234 18 C 4.475043 3.025251 3.956785 1.898156 3.092613 19 C 5.001542 3.676363 4.933156 2.883121 4.404044 20 C 5.932935 4.469983 5.928549 4.197266 5.526932 21 C 6.371365 4.707042 6.120868 4.729999 5.660806 22 C 5.976134 4.219965 5.375398 4.211860 4.724181 23 C 5.051324 3.368275 4.254092 2.903163 3.345464 24 H 5.111584 3.505575 3.974927 3.032083 2.822921 25 H 6.638761 4.865412 5.902310 5.058636 5.253882 26 H 7.263365 5.604747 7.078255 5.817068 6.703267 27 H 6.570030 5.248990 6.781783 5.037353 6.502139 28 H 5.024682 4.024554 5.196645 2.998001 4.763020 29 C 4.674794 5.673025 4.410984 4.853326 4.877827 30 H 4.831181 6.016964 4.603172 5.649300 5.527037 31 H 5.571323 6.368092 5.053741 5.109937 4.869082 32 H 4.957582 6.058836 5.031220 5.214297 5.569851 33 H 3.519938 4.039057 2.554570 3.416023 3.032833 34 H 3.370645 4.229306 3.828315 3.565862 4.633940 11 12 13 14 15 11 H 0.000000 12 H 1.767629 0.000000 13 H 1.769815 1.768589 0.000000 14 C 3.329053 3.259760 4.061199 0.000000 15 H 3.144598 3.511293 4.312997 1.096315 0.000000 16 H 4.323960 4.289113 4.942137 1.096544 1.768038 17 H 3.676386 3.117274 4.316088 1.095832 1.773512 18 C 3.262572 4.045552 3.368917 3.087337 3.315153 19 C 4.553030 5.270382 4.750719 3.492671 3.735540 20 C 5.547162 6.478888 5.742854 4.818586 4.912113 21 C 5.555230 6.710683 5.684520 5.639664 5.615943 22 C 4.565947 5.813604 4.601951 5.409280 5.354550 23 C 3.292695 4.429568 3.287392 4.267221 4.298110 24 H 2.713314 3.908048 2.541195 4.544838 4.543192 25 H 5.003592 6.346678 4.977817 6.331635 6.211424 26 H 6.548198 7.765103 6.679976 6.679379 6.609316 27 H 6.536727 7.407086 6.769357 5.414981 5.521342 28 H 5.009866 5.468411 5.250050 3.141619 3.539212 29 C 5.806122 4.112249 5.172042 5.044433 5.888092 30 H 6.493718 4.770143 5.634080 6.051735 6.897602 31 H 5.664373 3.940365 5.271566 5.087454 5.779937 32 H 6.479648 4.876399 5.961710 5.142313 6.049901 33 H 4.061589 2.459129 3.065216 4.326385 5.073948 34 H 5.565819 4.395777 5.050276 3.687327 4.764393 16 17 18 19 20 16 H 0.000000 17 H 1.768727 0.000000 18 C 3.294075 4.044410 0.000000 19 C 3.242241 4.524740 1.408573 0.000000 20 C 4.518778 5.877457 2.448147 1.395224 0.000000 21 C 5.557720 6.695249 2.832067 2.417292 1.396411 22 C 5.597422 6.395578 2.447329 2.782382 2.412583 23 C 4.623206 5.176522 1.407033 2.402788 2.783848 24 H 5.114613 5.312440 2.164157 3.396758 3.871264 25 H 6.606195 7.282572 3.426987 3.869704 3.399957 26 H 6.545088 7.746781 3.919160 3.403694 2.158319 27 H 4.918495 6.457846 3.428269 2.155088 1.087336 28 H 2.582808 4.107832 2.166938 1.088769 2.140580 29 C 5.524245 4.262159 6.659932 7.410381 8.761969 30 H 6.539203 5.320812 7.388090 8.186186 9.499188 31 H 5.690731 4.185657 6.989812 7.813092 9.186277 32 H 5.425208 4.320364 6.975791 7.540569 8.897002 33 H 5.030387 3.918818 5.090545 6.108875 7.377791 34 H 3.695527 3.294923 5.035115 5.369844 6.678981 21 22 23 24 25 21 C 0.000000 22 C 1.395178 0.000000 23 C 2.418322 1.396768 0.000000 24 H 3.394168 2.142227 1.087625 0.000000 25 H 2.156161 1.087342 2.155750 2.459693 0.000000 26 H 1.087093 2.157584 3.404959 4.290132 2.487180 27 H 2.157199 3.399713 3.871167 4.958597 4.301020 28 H 3.393883 3.870917 3.397854 4.310624 4.958254 29 C 9.413746 8.856389 7.519852 7.294973 9.578431 30 H 10.079975 9.464820 8.144914 7.847853 10.124971 31 H 9.804357 9.183873 7.808811 7.510641 9.876958 32 H 9.687007 9.275477 7.980422 7.889683 10.077711 33 H 7.779204 7.026081 5.679441 5.296494 7.629104 34 H 7.569660 7.352849 6.183582 6.345297 8.251177 26 27 28 29 30 26 H 0.000000 27 H 2.487727 0.000000 28 H 4.289268 2.457991 0.000000 29 C 10.482028 9.422961 7.091506 0.000000 30 H 11.131952 10.182835 7.925010 1.098918 0.000000 31 H 10.887209 9.881497 7.518696 1.098837 1.760387 32 H 10.744431 9.450432 7.071397 1.095661 1.774050 33 H 8.835243 8.200237 6.094323 2.208076 2.579515 34 H 8.592233 7.157798 4.837765 2.710334 3.471141 31 32 33 34 31 H 0.000000 32 H 1.774407 0.000000 33 H 2.578239 3.108656 0.000000 34 H 3.490229 2.395955 3.055575 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2952295 0.3009285 0.2981523 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6113953575 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000115 -0.000077 -0.000183 Rot= 1.000000 -0.000031 -0.000028 -0.000055 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939997961 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558098 -0.002914566 -0.000529099 2 6 -0.000717794 0.003812422 0.000692809 3 6 -0.000393568 0.002076604 0.000374144 4 1 0.000561399 -0.002975569 -0.000541448 5 6 0.000000577 -0.000005227 0.000006833 6 1 -0.000000477 0.000000108 0.000001133 7 1 -0.000001427 0.000000680 0.000001331 8 1 0.000002217 0.000000122 0.000001088 9 14 0.000006914 -0.000001360 0.000000201 10 6 -0.000001134 0.000000053 0.000000649 11 1 -0.000000996 0.000001156 -0.000002020 12 1 -0.000000329 -0.000001358 -0.000001299 13 1 -0.000001441 0.000000180 -0.000001490 14 6 -0.000005285 0.000006974 -0.000005085 15 1 0.000000688 -0.000001317 -0.000000918 16 1 0.000001914 -0.000002805 0.000001089 17 1 0.000001182 -0.000001937 0.000000558 18 6 -0.000004800 -0.000002441 0.000005231 19 6 0.000004179 0.000002591 -0.000000350 20 6 -0.000002466 0.000000968 -0.000002432 21 6 -0.000003110 0.000000771 0.000003206 22 6 0.000003375 0.000002518 0.000001938 23 6 -0.000003658 0.000001537 -0.000005083 24 1 0.000000071 0.000001902 -0.000000009 25 1 -0.000001147 0.000001865 0.000000501 26 1 -0.000001015 0.000001750 0.000001017 27 1 -0.000000176 0.000001131 0.000001375 28 1 -0.000001529 0.000000846 0.000000470 29 6 -0.000000720 -0.000004010 -0.000001988 30 1 0.000001192 -0.000001358 -0.000000875 31 1 0.000001692 -0.000001171 -0.000000137 32 1 0.000001746 -0.000001957 -0.000000323 33 1 -0.000002325 0.000000305 -0.000001179 34 1 -0.000001846 0.000000595 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003812422 RMS 0.000615852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002395041 RMS 0.000288293 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.17D-07 DEPred=-2.79D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.91D-02 DXMaxT set to 2.85D-01 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00039 0.00122 0.00157 0.00251 0.00258 Eigenvalues --- 0.00293 0.00856 0.01225 0.01949 0.02010 Eigenvalues --- 0.02094 0.02136 0.02147 0.02407 0.02503 Eigenvalues --- 0.02643 0.02683 0.02743 0.02816 0.03077 Eigenvalues --- 0.03408 0.03499 0.03615 0.04213 0.04288 Eigenvalues --- 0.05031 0.05203 0.05340 0.05412 0.05463 Eigenvalues --- 0.07070 0.07140 0.08508 0.08925 0.11680 Eigenvalues --- 0.11826 0.12477 0.12690 0.12941 0.13163 Eigenvalues --- 0.14068 0.14204 0.14403 0.14507 0.14828 Eigenvalues --- 0.14924 0.15386 0.15839 0.15984 0.16026 Eigenvalues --- 0.16040 0.16082 0.16255 0.16584 0.16815 Eigenvalues --- 0.17266 0.18299 0.18749 0.19406 0.19529 Eigenvalues --- 0.19815 0.20280 0.21896 0.22045 0.23459 Eigenvalues --- 0.28223 0.32118 0.32159 0.33555 0.33703 Eigenvalues --- 0.33811 0.33892 0.33926 0.33947 0.34029 Eigenvalues --- 0.34076 0.34108 0.34224 0.34420 0.34426 Eigenvalues --- 0.34683 0.34930 0.35095 0.35125 0.35130 Eigenvalues --- 0.35159 0.35177 0.36191 0.37165 0.41419 Eigenvalues --- 0.41592 0.45510 0.45708 0.46581 0.59756 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.63035517D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24551 -0.18272 -0.04893 -0.01385 Iteration 1 RMS(Cart)= 0.00121849 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53116 0.00000 0.00000 0.00000 0.00000 2.53116 R2 2.84023 0.00000 0.00000 0.00001 0.00001 2.84023 R3 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R4 2.86520 0.00000 -0.00001 0.00000 -0.00001 2.86519 R5 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R6 2.07901 0.00000 0.00000 0.00000 -0.00001 2.07900 R7 2.91755 0.00001 0.00000 0.00002 0.00002 2.91757 R8 3.63785 0.00000 0.00001 0.00000 0.00001 3.63786 R9 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 R10 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R11 2.07107 0.00000 0.00000 0.00000 -0.00001 2.07107 R12 3.57939 0.00000 0.00002 0.00000 0.00002 3.57941 R13 3.57859 0.00000 0.00000 0.00001 0.00000 3.57859 R14 3.58700 0.00000 0.00000 -0.00001 -0.00001 3.58699 R15 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R16 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 R17 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R18 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07082 0.00000 0.00000 0.00000 -0.00001 2.07081 R21 2.66182 0.00000 0.00000 0.00001 0.00001 2.66182 R22 2.65891 0.00000 0.00000 -0.00001 -0.00001 2.65890 R23 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R24 2.05748 0.00000 -0.00001 0.00000 -0.00001 2.05747 R25 2.63883 0.00000 0.00000 0.00000 0.00000 2.63884 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63951 0.00000 0.00000 0.00001 0.00001 2.63952 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R32 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 R33 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 R34 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17785 0.00000 0.00000 -0.00001 -0.00001 2.17784 A2 2.08429 0.00000 0.00001 0.00002 0.00003 2.08432 A3 2.02051 0.00000 0.00000 -0.00002 -0.00002 2.02049 A4 2.21219 0.00001 -0.00001 0.00001 0.00001 2.21220 A5 2.04662 0.00004 0.00001 -0.00002 -0.00002 2.04661 A6 2.02361 -0.00001 0.00000 0.00001 0.00001 2.02362 A7 1.87159 0.00002 0.00002 -0.00001 0.00001 1.87160 A8 1.97560 -0.00025 0.00002 0.00001 0.00003 1.97563 A9 1.96034 0.00030 0.00000 0.00002 0.00002 1.96036 A10 1.88874 -0.00082 0.00002 -0.00001 0.00001 1.88875 A11 1.78694 0.00084 -0.00001 -0.00002 -0.00003 1.78691 A12 1.96666 -0.00004 -0.00004 -0.00001 -0.00004 1.96662 A13 1.93768 0.00000 0.00000 0.00000 0.00000 1.93768 A14 1.94324 0.00000 -0.00001 0.00000 0.00000 1.94323 A15 1.94387 0.00000 0.00000 0.00000 0.00001 1.94388 A16 1.88575 0.00000 0.00000 0.00001 0.00001 1.88576 A17 1.87090 0.00000 0.00000 0.00000 0.00000 1.87090 A18 1.87936 0.00000 0.00000 -0.00001 0.00000 1.87936 A19 1.95629 0.00000 -0.00005 0.00000 -0.00004 1.95625 A20 1.90501 0.00000 0.00002 0.00001 0.00003 1.90504 A21 1.88225 0.00000 0.00002 -0.00003 0.00000 1.88224 A22 1.90962 0.00000 -0.00001 -0.00002 -0.00002 1.90960 A23 1.90719 0.00000 0.00000 0.00004 0.00004 1.90722 A24 1.90270 0.00000 0.00001 -0.00001 0.00000 1.90270 A25 1.93126 0.00000 -0.00002 0.00001 -0.00001 1.93124 A26 1.93055 0.00000 0.00000 -0.00001 -0.00002 1.93054 A27 1.96575 0.00000 0.00003 0.00001 0.00004 1.96579 A28 1.87616 0.00000 0.00003 -0.00001 0.00002 1.87618 A29 1.87855 0.00000 -0.00001 0.00001 0.00001 1.87856 A30 1.87816 0.00000 -0.00002 -0.00001 -0.00003 1.87813 A31 1.93619 0.00000 0.00001 0.00000 0.00001 1.93620 A32 1.95422 0.00000 0.00003 -0.00002 0.00001 1.95422 A33 1.93260 0.00000 -0.00002 0.00000 -0.00003 1.93258 A34 1.87564 0.00000 0.00001 0.00001 0.00001 1.87565 A35 1.88500 0.00000 0.00000 0.00001 0.00001 1.88501 A36 1.87731 0.00000 -0.00002 0.00001 -0.00001 1.87729 A37 2.10558 0.00000 0.00002 -0.00004 -0.00001 2.10556 A38 2.13262 0.00000 -0.00003 0.00003 0.00001 2.13263 A39 2.04488 0.00000 0.00000 0.00000 0.00000 2.04488 A40 2.12326 0.00000 0.00000 0.00000 0.00000 2.12326 A41 2.09158 0.00000 -0.00001 -0.00001 -0.00002 2.09156 A42 2.06834 0.00000 0.00002 0.00001 0.00002 2.06836 A43 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A44 2.09378 0.00000 0.00000 0.00000 0.00001 2.09378 A45 2.09549 0.00000 0.00000 0.00000 -0.00001 2.09548 A46 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A47 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A48 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A49 2.09501 0.00000 0.00000 0.00000 0.00000 2.09500 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09085 0.00000 0.00000 0.00001 0.00001 2.09085 A54 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 A55 1.94583 0.00000 0.00000 0.00001 0.00001 1.94584 A56 1.94524 0.00000 0.00000 -0.00001 -0.00001 1.94523 A57 1.94481 0.00000 0.00000 0.00000 0.00000 1.94481 A58 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A59 1.88278 0.00000 0.00000 0.00000 0.00000 1.88278 A60 1.88344 0.00000 0.00000 0.00000 0.00000 1.88344 D1 3.13591 0.00061 -0.00001 -0.00002 -0.00003 3.13588 D2 0.03815 -0.00061 -0.00001 0.00004 0.00003 0.03818 D3 -0.04229 0.00061 0.00002 -0.00003 0.00000 -0.04230 D4 -3.14005 -0.00061 0.00003 0.00004 0.00006 -3.13999 D5 2.06841 0.00000 0.00003 0.00001 0.00004 2.06845 D6 -2.14140 0.00000 0.00003 0.00002 0.00005 -2.14135 D7 -0.03628 0.00000 0.00003 0.00001 0.00004 -0.03624 D8 -1.03778 0.00000 -0.00001 0.00002 0.00001 -1.03777 D9 1.03560 0.00000 -0.00001 0.00002 0.00002 1.03562 D10 3.14072 0.00000 0.00000 0.00001 0.00001 3.14073 D11 3.14159 -0.00240 0.00000 0.00000 0.00000 3.14159 D12 1.05985 -0.00124 -0.00005 0.00001 -0.00004 1.05981 D13 -1.19170 -0.00123 -0.00001 -0.00002 -0.00002 -1.19172 D14 -0.04333 -0.00119 0.00000 -0.00007 -0.00007 -0.04340 D15 -2.12507 -0.00003 -0.00005 -0.00006 -0.00011 -2.12518 D16 1.90656 -0.00002 -0.00001 -0.00008 -0.00009 1.90647 D17 0.98707 -0.00028 0.00008 -0.00001 0.00007 0.98714 D18 3.08888 -0.00028 0.00008 0.00000 0.00008 3.08896 D19 -1.09639 -0.00028 0.00009 -0.00001 0.00007 -1.09632 D20 -1.08478 0.00040 0.00004 0.00000 0.00003 -1.08475 D21 1.01703 0.00040 0.00004 0.00000 0.00004 1.01707 D22 3.11495 0.00040 0.00004 0.00000 0.00003 3.11498 D23 -3.04781 -0.00012 0.00006 0.00003 0.00009 -3.04772 D24 -0.94599 -0.00012 0.00006 0.00003 0.00009 -0.94590 D25 1.15192 -0.00012 0.00006 0.00003 0.00009 1.15201 D26 1.21158 -0.00025 0.00007 0.00011 0.00018 1.21176 D27 -0.90679 -0.00025 0.00009 0.00012 0.00021 -0.90658 D28 -2.97158 -0.00025 0.00005 0.00014 0.00020 -2.97138 D29 -3.06952 0.00037 0.00008 0.00010 0.00019 -3.06933 D30 1.09530 0.00037 0.00010 0.00012 0.00022 1.09551 D31 -0.96949 0.00037 0.00007 0.00013 0.00020 -0.96929 D32 -1.04462 -0.00012 0.00008 0.00008 0.00016 -1.04446 D33 3.12019 -0.00012 0.00010 0.00009 0.00019 3.12039 D34 1.05540 -0.00012 0.00007 0.00011 0.00018 1.05558 D35 3.05759 0.00000 -0.00011 0.00004 -0.00007 3.05752 D36 -1.14839 0.00000 -0.00010 0.00003 -0.00007 -1.14846 D37 0.95410 0.00000 -0.00011 0.00001 -0.00010 0.95400 D38 -1.10988 0.00000 -0.00012 0.00005 -0.00007 -1.10995 D39 0.96733 0.00000 -0.00010 0.00003 -0.00007 0.96726 D40 3.06982 0.00000 -0.00011 0.00001 -0.00010 3.06972 D41 0.97213 0.00000 -0.00011 0.00005 -0.00006 0.97207 D42 3.04933 0.00000 -0.00010 0.00004 -0.00006 3.04927 D43 -1.13136 0.00000 -0.00011 0.00002 -0.00009 -1.13145 D44 -3.13827 0.00000 0.00006 0.00009 0.00015 -3.13812 D45 -1.04290 0.00000 0.00009 0.00008 0.00018 -1.04272 D46 1.05213 0.00000 0.00006 0.00008 0.00015 1.05227 D47 0.99843 0.00000 0.00010 0.00010 0.00020 0.99863 D48 3.09381 0.00000 0.00014 0.00009 0.00022 3.09403 D49 -1.09435 0.00000 0.00011 0.00008 0.00019 -1.09416 D50 -1.08634 0.00000 0.00010 0.00006 0.00017 -1.08617 D51 1.00904 0.00000 0.00014 0.00006 0.00019 1.00923 D52 3.10406 0.00000 0.00011 0.00005 0.00016 3.10422 D53 1.23615 0.00000 0.00176 0.00006 0.00182 1.23797 D54 -1.88944 0.00000 0.00188 0.00010 0.00198 -1.88746 D55 -2.91640 0.00000 0.00172 0.00007 0.00179 -2.91461 D56 0.24120 0.00000 0.00184 0.00010 0.00194 0.24314 D57 -0.83012 0.00000 0.00172 0.00007 0.00179 -0.82833 D58 2.32748 0.00000 0.00184 0.00010 0.00194 2.32942 D59 -3.12446 0.00000 0.00016 0.00004 0.00020 -3.12426 D60 0.02158 0.00000 0.00020 0.00002 0.00023 0.02181 D61 0.00191 0.00000 0.00004 0.00001 0.00005 0.00196 D62 -3.13524 0.00000 0.00009 -0.00001 0.00008 -3.13516 D63 3.12472 0.00000 -0.00015 -0.00005 -0.00020 3.12452 D64 -0.01982 0.00000 -0.00018 -0.00005 -0.00023 -0.02005 D65 -0.00140 0.00000 -0.00004 -0.00001 -0.00005 -0.00145 D66 3.13725 0.00000 -0.00006 -0.00002 -0.00008 3.13717 D67 -0.00120 0.00000 -0.00002 0.00001 -0.00001 -0.00122 D68 -3.14002 0.00000 0.00001 -0.00001 0.00000 -3.14002 D69 3.13600 0.00000 -0.00006 0.00002 -0.00004 3.13596 D70 -0.00282 0.00000 -0.00003 0.00000 -0.00003 -0.00285 D71 -0.00009 0.00000 -0.00001 -0.00002 -0.00003 -0.00012 D72 -3.14011 0.00000 0.00002 -0.00002 -0.00001 -3.14012 D73 3.13873 0.00000 -0.00005 0.00001 -0.00004 3.13869 D74 -0.00129 0.00000 -0.00002 0.00000 -0.00002 -0.00131 D75 0.00059 0.00000 0.00002 0.00001 0.00003 0.00062 D76 -3.13942 0.00000 0.00003 0.00000 0.00004 -3.13938 D77 3.14061 0.00000 -0.00001 0.00002 0.00001 3.14062 D78 0.00060 0.00000 0.00001 0.00001 0.00002 0.00062 D79 0.00018 0.00000 0.00001 0.00001 0.00001 0.00019 D80 -3.13851 0.00000 0.00003 0.00001 0.00004 -3.13846 D81 3.14019 0.00000 -0.00001 0.00001 0.00000 3.14019 D82 0.00151 0.00000 0.00002 0.00001 0.00003 0.00154 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006178 0.001800 NO RMS Displacement 0.001219 0.001200 NO Predicted change in Energy=-5.327601D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656811 -0.049313 0.776319 2 6 0 0.658426 0.203090 0.753565 3 6 0 1.609493 0.167696 1.933845 4 1 0 2.609490 0.425521 1.554517 5 6 0 1.691523 -1.219157 2.607320 6 1 0 1.980736 -1.991368 1.883940 7 1 0 2.425444 -1.224465 3.421226 8 1 0 0.724586 -1.516215 3.029124 9 14 0 1.267099 1.584442 3.191423 10 6 0 -0.367525 1.336600 4.115737 11 1 0 -0.498177 2.107995 4.884072 12 1 0 -1.215485 1.411428 3.426397 13 1 0 -0.428126 0.360731 4.611274 14 6 0 1.223870 3.237427 2.268435 15 1 0 1.033752 4.067074 2.959408 16 1 0 2.170677 3.446107 1.756168 17 1 0 0.431283 3.238498 1.511703 18 6 0 2.695728 1.610930 4.440941 19 6 0 3.977926 2.049120 4.056177 20 6 0 5.047906 2.058080 4.951559 21 6 0 4.860900 1.626645 6.266419 22 6 0 3.600871 1.188759 6.675198 23 6 0 2.535722 1.182753 5.771654 24 1 0 1.562700 0.839539 6.115691 25 1 0 3.446031 0.853086 7.697773 26 1 0 5.691819 1.633452 6.967348 27 1 0 6.026022 2.403471 4.625527 28 1 0 4.149182 2.395577 3.038312 29 6 0 -1.561239 0.005616 -0.422830 30 1 0 -2.019240 -0.972280 -0.626731 31 1 0 -2.389500 0.711256 -0.269538 32 1 0 -1.016295 0.315675 -1.321370 33 1 0 -1.128728 -0.350493 1.712979 34 1 0 1.093815 0.503354 -0.202169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339430 0.000000 3 C 2.554035 1.516194 0.000000 4 H 3.391133 2.120767 1.100162 0.000000 5 C 3.199340 2.554699 1.543911 2.157782 0.000000 6 H 3.457608 2.800339 2.191317 2.518969 1.096919 7 H 4.228097 3.503809 2.194582 2.498185 1.095951 8 H 3.022447 2.852815 2.195052 3.081829 1.095961 9 Si 3.493324 2.867363 1.925073 2.413416 2.895079 10 C 3.627141 3.693456 3.167900 4.031443 3.612048 11 H 4.642497 4.693345 4.112284 4.855333 4.587846 12 H 3.077140 3.480754 3.428569 4.371085 4.005192 13 H 3.863588 4.010906 3.370131 4.309881 3.317347 14 C 4.070139 3.438279 3.111897 3.215033 4.493850 15 H 4.956665 4.465085 4.072887 4.209225 5.338621 16 H 4.601386 3.716083 3.330837 3.058948 4.766418 17 H 3.540401 3.136888 3.316053 3.557985 4.760175 18 C 5.236925 4.441774 3.090042 3.121550 3.518521 19 C 6.053237 5.033305 3.695067 3.281310 4.243638 20 C 7.376824 6.350723 4.950033 4.488988 5.244144 21 C 7.962109 7.076642 5.609936 5.358504 5.615385 22 C 7.379529 6.685452 5.242956 5.271313 5.098166 23 C 6.055049 5.446577 4.076398 4.285217 4.061386 24 H 5.850229 5.474959 4.235729 4.698030 4.069827 25 H 8.096552 7.511009 6.088144 6.214676 5.769333 26 H 9.025832 8.123551 6.644545 6.344966 6.568835 27 H 8.092762 6.974586 5.634675 5.001607 5.998706 28 H 5.847365 4.713009 3.554338 2.907477 4.392283 29 C 1.502986 2.519883 3.953951 4.634782 4.611111 30 H 2.162552 3.233667 4.585172 5.304417 4.928469 31 H 2.162058 3.254969 4.598076 5.329045 5.353276 32 H 2.159339 2.668842 4.184863 4.629158 5.012244 33 H 1.091213 2.102581 2.795561 3.821202 3.083544 34 H 2.080282 1.092314 2.222869 2.321482 3.349258 6 7 8 9 10 6 H 0.000000 7 H 1.774585 0.000000 8 H 1.764973 1.769683 0.000000 9 Si 3.873655 3.047053 3.151941 0.000000 10 C 4.644417 3.852541 3.242219 1.894143 0.000000 11 H 5.652484 4.668273 4.250986 2.501073 1.096568 12 H 4.916708 4.494922 3.534514 2.499674 1.095365 13 H 4.332820 3.474467 2.711986 2.527297 1.096152 14 C 5.297261 4.762477 4.839942 1.893709 3.091635 15 H 6.225603 5.490944 5.592277 2.504345 3.279659 16 H 5.442291 4.965034 5.323179 2.518374 4.057099 17 H 5.467253 5.247951 4.999588 2.501189 3.322093 18 C 4.475044 3.025283 3.956976 1.898151 3.092658 19 C 5.003291 3.678277 4.934640 2.883107 4.403882 20 C 5.934294 4.471502 5.929792 4.197251 5.526846 21 C 6.371145 4.706953 6.121009 4.729988 5.660918 22 C 5.974462 4.218248 5.374361 4.211857 4.724496 23 C 5.049492 3.366211 4.252777 2.903162 3.345829 24 H 5.108473 3.502083 3.972267 3.032096 2.823589 25 H 6.636163 4.862784 5.900519 5.058637 5.254329 26 H 7.263091 5.604631 7.078377 5.817057 6.703391 27 H 6.572309 5.251326 6.783632 5.037341 6.501964 28 H 5.027924 4.027729 5.199044 2.997963 4.762659 29 C 4.674903 5.673051 4.411003 4.853351 4.878018 30 H 4.831337 6.017040 4.603230 5.649350 5.527214 31 H 5.571409 6.368079 5.053744 5.109934 4.869299 32 H 4.957686 6.058862 5.031231 5.214303 5.570037 33 H 3.520009 4.039068 2.554587 3.416103 3.032978 34 H 3.370775 4.229372 3.828348 3.565845 4.634018 11 12 13 14 15 11 H 0.000000 12 H 1.767642 0.000000 13 H 1.769819 1.768568 0.000000 14 C 3.329057 3.259693 4.061202 0.000000 15 H 3.144699 3.511354 4.313088 1.096313 0.000000 16 H 4.324015 4.289018 4.942160 1.096544 1.768045 17 H 3.676249 3.117063 4.315955 1.095828 1.773515 18 C 3.262586 4.045577 3.369046 3.087336 3.315079 19 C 4.552403 5.270180 4.751009 3.491836 3.734060 20 C 5.546718 6.478762 5.743145 4.818015 4.911024 21 C 5.555384 6.710775 5.684702 5.639724 5.615966 22 C 4.566762 5.813912 4.601980 5.409873 5.355547 23 C 3.293693 4.429907 3.287338 4.267925 4.299296 24 H 2.715341 3.908666 2.540849 4.545993 4.545206 25 H 5.004846 6.347136 4.977748 6.332518 6.212963 26 H 6.548379 7.765210 6.680166 6.679452 6.609363 27 H 6.536002 7.406854 6.769712 5.414058 5.519627 28 H 5.008740 5.467981 5.250386 3.139884 3.536386 29 C 5.806317 4.112469 5.172259 5.044239 5.888035 30 H 6.493896 4.770317 5.634294 6.051560 6.897553 31 H 5.664600 3.940620 5.271830 5.087169 5.779815 32 H 6.479843 4.876642 5.961899 5.142147 6.049855 33 H 4.061723 2.459205 3.065420 4.326248 5.073934 34 H 5.565893 4.395902 5.050335 3.687269 4.764376 16 17 18 19 20 16 H 0.000000 17 H 1.768715 0.000000 18 C 3.294171 4.044394 0.000000 19 C 3.241568 4.524118 1.408576 0.000000 20 C 4.518362 5.877006 2.448145 1.395223 0.000000 21 C 5.557887 6.695289 2.832064 2.417292 1.396411 22 C 5.598029 6.396045 2.447328 2.782384 2.412584 23 C 4.623868 5.177058 1.407030 2.402792 2.783851 24 H 5.115592 5.313362 2.164159 3.396764 3.871268 25 H 6.607038 7.283292 3.426986 3.869706 3.399957 26 H 6.545270 7.746836 3.919158 3.403693 2.158319 27 H 4.917723 6.457110 3.428272 2.155091 1.087337 28 H 2.581083 4.106558 2.166926 1.088766 2.140589 29 C 5.523785 4.261935 6.659961 7.410787 8.762275 30 H 6.538788 5.320584 7.388180 8.186849 9.499735 31 H 5.690176 4.185283 6.989819 7.813182 9.186338 32 H 5.424724 4.320263 6.975745 7.540894 8.897198 33 H 5.030120 3.918546 5.090719 6.109553 7.378376 34 H 3.695201 3.295044 5.035010 5.370382 6.679291 21 22 23 24 25 21 C 0.000000 22 C 1.395177 0.000000 23 C 2.418324 1.396771 0.000000 24 H 3.394169 2.142229 1.087626 0.000000 25 H 2.156159 1.087341 2.155754 2.459696 0.000000 26 H 1.087094 2.157583 3.404962 4.290133 2.487178 27 H 2.157196 3.399711 3.871170 4.958600 4.301016 28 H 3.393888 3.870916 3.397846 4.310616 4.958253 29 C 9.413696 8.856027 7.519466 7.294291 9.577847 30 H 10.079993 9.464349 8.144395 7.846862 10.124155 31 H 9.804335 9.183785 7.808721 7.510492 9.876820 32 H 9.686826 9.274998 7.979952 7.888949 10.077008 33 H 7.779367 7.025811 5.679074 5.295643 7.628550 34 H 7.569369 7.352094 6.182818 6.344149 8.250110 26 27 28 29 30 26 H 0.000000 27 H 2.487720 0.000000 28 H 4.289276 2.458016 0.000000 29 C 10.481958 9.423489 7.092272 0.000000 30 H 11.131950 10.183720 7.926187 1.098918 0.000000 31 H 10.887180 9.881612 7.518854 1.098837 1.760389 32 H 10.744215 9.450856 7.072126 1.095661 1.774049 33 H 8.835400 8.201079 6.095387 2.208067 2.579510 34 H 8.591900 7.158474 4.839059 2.710304 3.471147 31 32 33 34 31 H 0.000000 32 H 1.774408 0.000000 33 H 2.578222 3.108648 0.000000 34 H 3.490164 2.395912 3.055576 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2951915 0.3009438 0.2981409 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6113769297 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000029 0.000014 0.000009 Rot= 1.000000 -0.000010 -0.000011 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939997966 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552516 -0.002915456 -0.000530643 2 6 -0.000718857 0.003814125 0.000694746 3 6 -0.000391330 0.002076214 0.000377766 4 1 0.000562176 -0.002977408 -0.000541685 5 6 0.000001698 -0.000000581 0.000001470 6 1 0.000000301 -0.000000052 0.000001087 7 1 -0.000000418 0.000000196 0.000000891 8 1 0.000000035 -0.000000159 0.000001096 9 14 -0.000000383 -0.000000840 0.000000667 10 6 -0.000000307 0.000000736 -0.000000337 11 1 -0.000000747 0.000000371 -0.000001233 12 1 -0.000000361 -0.000000365 -0.000001084 13 1 -0.000000308 0.000000239 -0.000000326 14 6 -0.000001268 0.000002900 -0.000002952 15 1 -0.000000018 -0.000000763 -0.000000951 16 1 0.000000269 -0.000001351 -0.000000223 17 1 0.000000480 -0.000001391 -0.000000434 18 6 -0.000000844 0.000000377 0.000000861 19 6 0.000000601 0.000001444 0.000000524 20 6 -0.000000888 0.000001208 0.000000461 21 6 -0.000000868 0.000001422 0.000000673 22 6 -0.000001064 0.000001808 0.000000509 23 6 -0.000000966 0.000000895 -0.000000229 24 1 -0.000000930 0.000001207 0.000000337 25 1 -0.000001413 0.000001966 0.000000684 26 1 -0.000001405 0.000001904 0.000000983 27 1 -0.000000684 0.000001208 0.000000835 28 1 -0.000000063 -0.000000229 -0.000000122 29 6 0.000000174 -0.000002299 -0.000001259 30 1 0.000001488 -0.000001579 -0.000000155 31 1 0.000001185 -0.000001563 -0.000000955 32 1 0.000001373 -0.000001867 -0.000000572 33 1 0.000000134 -0.000000915 -0.000000446 34 1 0.000000692 -0.000001406 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814125 RMS 0.000616081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396511 RMS 0.000288466 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 37 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.11D-09 DEPred=-5.33D-09 R= 9.60D-01 Trust test= 9.60D-01 RLast= 4.71D-03 DXMaxT set to 2.85D-01 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00044 0.00123 0.00153 0.00251 0.00257 Eigenvalues --- 0.00282 0.00853 0.01222 0.01944 0.02013 Eigenvalues --- 0.02097 0.02135 0.02148 0.02408 0.02502 Eigenvalues --- 0.02643 0.02682 0.02742 0.02815 0.03081 Eigenvalues --- 0.03415 0.03502 0.03602 0.04193 0.04288 Eigenvalues --- 0.05036 0.05207 0.05333 0.05413 0.05465 Eigenvalues --- 0.07067 0.07140 0.08506 0.08918 0.11691 Eigenvalues --- 0.11829 0.12312 0.12653 0.12834 0.13162 Eigenvalues --- 0.14044 0.14212 0.14400 0.14510 0.14775 Eigenvalues --- 0.14927 0.15326 0.15738 0.15989 0.16028 Eigenvalues --- 0.16042 0.16065 0.16255 0.16533 0.16784 Eigenvalues --- 0.17292 0.18297 0.18749 0.19379 0.19525 Eigenvalues --- 0.19826 0.20294 0.21897 0.22045 0.23456 Eigenvalues --- 0.28180 0.32105 0.32169 0.33556 0.33702 Eigenvalues --- 0.33811 0.33878 0.33926 0.33950 0.34021 Eigenvalues --- 0.34077 0.34113 0.34225 0.34412 0.34425 Eigenvalues --- 0.34688 0.34930 0.35094 0.35125 0.35130 Eigenvalues --- 0.35162 0.35175 0.36181 0.37061 0.41424 Eigenvalues --- 0.41589 0.45506 0.45714 0.46588 0.59739 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.62743455D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11840 -0.14918 0.03624 -0.01066 0.00520 Iteration 1 RMS(Cart)= 0.00025601 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53116 0.00000 0.00000 0.00000 0.00000 2.53116 R2 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R3 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R4 2.86519 0.00000 0.00000 0.00000 0.00000 2.86519 R5 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R6 2.07900 0.00000 0.00000 0.00000 0.00000 2.07900 R7 2.91757 0.00000 0.00000 0.00000 0.00000 2.91757 R8 3.63786 0.00000 0.00000 0.00000 0.00000 3.63786 R9 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 R10 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R11 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R12 3.57941 0.00000 0.00000 0.00000 0.00000 3.57941 R13 3.57859 0.00000 0.00000 0.00000 0.00001 3.57860 R14 3.58699 0.00000 0.00000 0.00000 0.00000 3.58699 R15 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R16 2.06994 0.00000 0.00000 0.00000 0.00000 2.06994 R17 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R18 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 R21 2.66182 0.00000 0.00000 0.00000 0.00000 2.66183 R22 2.65890 0.00000 0.00000 0.00000 0.00000 2.65890 R23 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R24 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R25 2.63884 0.00000 0.00000 0.00000 0.00000 2.63884 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R32 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 R33 2.07650 0.00000 0.00000 0.00000 0.00000 2.07650 R34 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17784 0.00000 0.00000 0.00001 0.00000 2.17785 A2 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A3 2.02049 0.00000 0.00000 0.00000 -0.00001 2.02048 A4 2.21220 0.00001 0.00000 0.00000 0.00000 2.21220 A5 2.04661 0.00004 0.00000 0.00000 0.00000 2.04660 A6 2.02362 -0.00001 0.00000 0.00000 0.00000 2.02362 A7 1.87160 0.00002 0.00000 0.00000 0.00000 1.87160 A8 1.97563 -0.00026 0.00000 0.00000 0.00000 1.97563 A9 1.96036 0.00030 0.00000 0.00000 0.00001 1.96037 A10 1.88875 -0.00082 0.00000 0.00000 0.00000 1.88875 A11 1.78691 0.00084 0.00000 0.00000 0.00000 1.78692 A12 1.96662 -0.00003 0.00000 0.00000 -0.00001 1.96661 A13 1.93768 0.00000 0.00000 0.00000 0.00000 1.93768 A14 1.94323 0.00000 0.00000 0.00000 0.00000 1.94323 A15 1.94388 0.00000 0.00000 0.00000 0.00000 1.94388 A16 1.88576 0.00000 0.00000 0.00000 0.00000 1.88576 A17 1.87090 0.00000 0.00000 0.00000 0.00000 1.87090 A18 1.87936 0.00000 0.00000 0.00000 0.00000 1.87936 A19 1.95625 0.00000 0.00000 0.00000 0.00000 1.95625 A20 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A21 1.88224 0.00000 -0.00001 0.00000 -0.00001 1.88223 A22 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A23 1.90722 0.00000 0.00000 0.00000 0.00000 1.90723 A24 1.90270 0.00000 0.00000 0.00000 0.00000 1.90270 A25 1.93124 0.00000 0.00001 0.00000 0.00001 1.93125 A26 1.93054 0.00000 0.00000 0.00000 0.00000 1.93053 A27 1.96579 0.00000 -0.00001 0.00000 -0.00001 1.96578 A28 1.87618 0.00000 -0.00001 0.00000 0.00000 1.87618 A29 1.87856 0.00000 0.00000 0.00000 0.00000 1.87857 A30 1.87813 0.00000 0.00000 0.00000 0.00000 1.87813 A31 1.93620 0.00000 0.00000 0.00000 -0.00001 1.93620 A32 1.95422 0.00000 -0.00001 -0.00001 -0.00002 1.95420 A33 1.93258 0.00000 0.00001 0.00000 0.00000 1.93258 A34 1.87565 0.00000 0.00000 0.00000 0.00000 1.87566 A35 1.88501 0.00000 0.00000 0.00001 0.00001 1.88502 A36 1.87729 0.00000 0.00001 0.00000 0.00001 1.87731 A37 2.10556 0.00000 -0.00001 0.00000 -0.00001 2.10556 A38 2.13263 0.00000 0.00001 0.00000 0.00001 2.13264 A39 2.04488 0.00000 0.00000 0.00000 0.00000 2.04488 A40 2.12326 0.00000 0.00000 0.00000 0.00000 2.12326 A41 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A42 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A43 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A44 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A45 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A46 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A47 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A48 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A49 2.09500 0.00000 0.00000 0.00000 0.00000 2.09501 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A54 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 A55 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A56 1.94523 0.00000 0.00000 0.00000 0.00000 1.94523 A57 1.94481 0.00000 0.00000 0.00000 0.00000 1.94481 A58 1.85791 0.00000 0.00000 0.00000 0.00000 1.85791 A59 1.88278 0.00000 0.00000 0.00000 0.00000 1.88278 A60 1.88344 0.00000 0.00000 0.00000 0.00000 1.88344 D1 3.13588 0.00061 0.00000 0.00000 0.00000 3.13587 D2 0.03818 -0.00061 0.00000 -0.00001 0.00000 0.03818 D3 -0.04230 0.00061 0.00000 0.00000 0.00000 -0.04230 D4 -3.13999 -0.00061 0.00001 -0.00001 0.00000 -3.13999 D5 2.06845 0.00000 0.00000 0.00001 0.00002 2.06846 D6 -2.14135 0.00000 0.00000 0.00001 0.00002 -2.14134 D7 -0.03624 0.00000 0.00000 0.00001 0.00001 -0.03623 D8 -1.03777 0.00000 0.00000 0.00001 0.00001 -1.03775 D9 1.03562 0.00000 0.00000 0.00001 0.00001 1.03563 D10 3.14073 0.00000 0.00000 0.00001 0.00001 3.14074 D11 3.14159 -0.00240 0.00000 0.00000 0.00000 3.14159 D12 1.05981 -0.00124 0.00000 0.00000 0.00000 1.05982 D13 -1.19172 -0.00123 0.00000 0.00000 0.00001 -1.19172 D14 -0.04340 -0.00119 -0.00001 0.00001 0.00000 -0.04340 D15 -2.12518 -0.00003 -0.00001 0.00001 0.00000 -2.12517 D16 1.90647 -0.00002 0.00000 0.00001 0.00001 1.90648 D17 0.98714 -0.00028 -0.00004 -0.00001 -0.00005 0.98709 D18 3.08896 -0.00028 -0.00004 -0.00001 -0.00004 3.08892 D19 -1.09632 -0.00028 -0.00004 -0.00001 -0.00004 -1.09636 D20 -1.08475 0.00040 -0.00003 -0.00001 -0.00004 -1.08479 D21 1.01707 0.00040 -0.00003 0.00000 -0.00004 1.01703 D22 3.11498 0.00040 -0.00004 0.00000 -0.00004 3.11494 D23 -3.04772 -0.00012 -0.00003 -0.00001 -0.00004 -3.04776 D24 -0.94590 -0.00012 -0.00003 -0.00001 -0.00004 -0.94594 D25 1.15201 -0.00012 -0.00004 -0.00001 -0.00004 1.15196 D26 1.21176 -0.00025 0.00004 -0.00001 0.00003 1.21179 D27 -0.90658 -0.00025 0.00004 -0.00002 0.00002 -0.90655 D28 -2.97138 -0.00025 0.00004 -0.00001 0.00003 -2.97136 D29 -3.06933 0.00037 0.00004 -0.00001 0.00003 -3.06930 D30 1.09551 0.00037 0.00004 -0.00001 0.00002 1.09554 D31 -0.96929 0.00037 0.00004 -0.00001 0.00003 -0.96926 D32 -1.04446 -0.00012 0.00004 -0.00001 0.00003 -1.04443 D33 3.12039 -0.00012 0.00004 -0.00001 0.00002 3.12041 D34 1.05558 -0.00012 0.00004 -0.00001 0.00003 1.05561 D35 3.05752 0.00000 0.00009 0.00002 0.00010 3.05763 D36 -1.14846 0.00000 0.00008 0.00002 0.00010 -1.14836 D37 0.95400 0.00000 0.00008 0.00002 0.00010 0.95410 D38 -1.10995 0.00000 0.00009 0.00002 0.00011 -1.10984 D39 0.96726 0.00000 0.00009 0.00002 0.00011 0.96736 D40 3.06972 0.00000 0.00009 0.00002 0.00010 3.06982 D41 0.97207 0.00000 0.00010 0.00002 0.00011 0.97218 D42 3.04927 0.00000 0.00009 0.00002 0.00011 3.04938 D43 -1.13145 0.00000 0.00009 0.00002 0.00011 -1.13134 D44 -3.13812 0.00000 0.00000 0.00003 0.00003 -3.13809 D45 -1.04272 0.00000 -0.00001 0.00003 0.00001 -1.04271 D46 1.05227 0.00000 -0.00001 0.00003 0.00002 1.05229 D47 0.99863 0.00000 0.00000 0.00003 0.00002 0.99866 D48 3.09403 0.00000 -0.00002 0.00002 0.00001 3.09404 D49 -1.09416 0.00000 -0.00001 0.00002 0.00001 -1.09414 D50 -1.08617 0.00000 -0.00001 0.00003 0.00002 -1.08615 D51 1.00923 0.00000 -0.00002 0.00003 0.00000 1.00923 D52 3.10422 0.00000 -0.00002 0.00003 0.00001 3.10423 D53 1.23797 0.00000 -0.00040 0.00000 -0.00039 1.23758 D54 -1.88746 0.00000 -0.00042 0.00001 -0.00042 -1.88787 D55 -2.91461 0.00000 -0.00040 0.00001 -0.00039 -2.91501 D56 0.24314 0.00000 -0.00042 0.00001 -0.00042 0.24273 D57 -0.82833 0.00000 -0.00039 0.00000 -0.00039 -0.82872 D58 2.32942 0.00000 -0.00042 0.00001 -0.00041 2.32901 D59 -3.12426 0.00000 -0.00003 0.00000 -0.00003 -3.12429 D60 0.02181 0.00000 -0.00004 0.00000 -0.00004 0.02176 D61 0.00196 0.00000 -0.00001 0.00000 -0.00001 0.00195 D62 -3.13516 0.00000 -0.00002 0.00000 -0.00002 -3.13518 D63 3.12452 0.00000 0.00003 0.00000 0.00003 3.12455 D64 -0.02005 0.00000 0.00003 0.00000 0.00003 -0.02002 D65 -0.00145 0.00000 0.00001 0.00000 0.00001 -0.00144 D66 3.13717 0.00000 0.00001 0.00000 0.00001 3.13719 D67 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D68 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D69 3.13596 0.00000 0.00001 0.00000 0.00002 3.13598 D70 -0.00285 0.00000 0.00001 0.00000 0.00001 -0.00283 D71 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D72 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D73 3.13869 0.00000 0.00001 0.00000 0.00001 3.13869 D74 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D75 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D76 -3.13938 0.00000 -0.00001 0.00000 -0.00001 -3.13939 D77 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D78 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D79 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D80 -3.13846 0.00000 -0.00001 0.00000 -0.00001 -3.13847 D81 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D82 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.113683D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3394 -DE/DX = 0.0 ! ! R2 R(1,29) 1.503 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5162 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1002 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5439 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9251 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.096 -DE/DX = 0.0 ! ! R11 R(5,8) 1.096 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8941 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8937 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8982 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0954 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0958 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.407 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7812 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.4228 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7655 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.7497 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.2619 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.9447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2348 -DE/DX = 0.0 ! ! A8 A(2,3,5) 113.1953 -DE/DX = -0.0003 ! ! A9 A(2,3,9) 112.3204 -DE/DX = 0.0003 ! ! A10 A(4,3,5) 108.2173 -DE/DX = -0.0008 ! ! A11 A(4,3,9) 102.3825 -DE/DX = 0.0008 ! ! A12 A(5,3,9) 112.6789 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0209 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.3389 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3759 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0458 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1945 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6795 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.0848 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1507 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.8445 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4118 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.2758 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0168 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.6522 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.6115 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6315 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4972 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6337 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.6089 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9364 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9687 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7285 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4671 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0032 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5609 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6399 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1908 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1632 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6536 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8376 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5084 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9725 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.965 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0623 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5906 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.187 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2224 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0349 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0689 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8961 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5851 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.797 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6177 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4883 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4535 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4294 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4503 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8754 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9131 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.6725 -DE/DX = 0.0006 ! ! D2 D(29,1,2,34) 2.1878 -DE/DX = -0.0006 ! ! D3 D(33,1,2,3) -2.4234 -DE/DX = 0.0006 ! ! D4 D(33,1,2,34) -179.9081 -DE/DX = -0.0006 ! ! D5 D(2,1,29,30) 118.5132 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.6904 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -2.0765 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4597 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.3366 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9505 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 179.9999 -DE/DX = -0.0024 ! ! D12 D(1,2,3,5) 60.7229 -DE/DX = -0.0012 ! ! D13 D(1,2,3,9) -68.2807 -DE/DX = -0.0012 ! ! D14 D(34,2,3,4) -2.4866 -DE/DX = -0.0012 ! ! D15 D(34,2,3,5) -121.7637 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 109.2328 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 56.5589 -DE/DX = -0.0003 ! ! D18 D(2,3,5,7) 176.9842 -DE/DX = -0.0003 ! ! D19 D(2,3,5,8) -62.8144 -DE/DX = -0.0003 ! ! D20 D(4,3,5,6) -62.1514 -DE/DX = 0.0004 ! ! D21 D(4,3,5,7) 58.2739 -DE/DX = 0.0004 ! ! D22 D(4,3,5,8) 178.4752 -DE/DX = 0.0004 ! ! D23 D(9,3,5,6) -174.6215 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -54.1962 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.0051 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 69.4289 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -51.943 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -170.2478 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -175.8598 -DE/DX = 0.0004 ! ! D30 D(4,3,9,14) 62.7684 -DE/DX = 0.0004 ! ! D31 D(4,3,9,18) -55.5364 -DE/DX = 0.0004 ! ! D32 D(5,3,9,10) -59.8433 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 178.7849 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 60.4801 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 175.1831 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -65.8018 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 54.6604 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -63.5954 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 55.4198 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 175.882 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 55.6953 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 174.7104 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -64.8274 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.8012 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.7435 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.2908 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.2173 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.275 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.6906 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.2331 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.8246 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.8589 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 70.9306 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -108.1433 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -166.9949 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 13.9312 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -47.4601 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 133.466 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.0068 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.2495 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1123 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6314 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.0216 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.1487 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0828 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7468 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0696 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9101 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6774 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1631 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0067 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9156 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8336 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0753 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0355 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8732 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9443 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0356 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0108 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8208 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9197 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01211430 RMS(Int)= 0.00512898 Iteration 2 RMS(Cart)= 0.00010645 RMS(Int)= 0.00512875 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00512875 Iteration 1 RMS(Cart)= 0.00738663 RMS(Int)= 0.00311797 Iteration 2 RMS(Cart)= 0.00449909 RMS(Int)= 0.00346969 Iteration 3 RMS(Cart)= 0.00273849 RMS(Int)= 0.00396391 Iteration 4 RMS(Cart)= 0.00166619 RMS(Int)= 0.00433402 Iteration 5 RMS(Cart)= 0.00101353 RMS(Int)= 0.00457829 Iteration 6 RMS(Cart)= 0.00061644 RMS(Int)= 0.00473275 Iteration 7 RMS(Cart)= 0.00037489 RMS(Int)= 0.00482864 Iteration 8 RMS(Cart)= 0.00022798 RMS(Int)= 0.00488762 Iteration 9 RMS(Cart)= 0.00013863 RMS(Int)= 0.00492373 Iteration 10 RMS(Cart)= 0.00008430 RMS(Int)= 0.00494578 Iteration 11 RMS(Cart)= 0.00005126 RMS(Int)= 0.00495922 Iteration 12 RMS(Cart)= 0.00003117 RMS(Int)= 0.00496740 Iteration 13 RMS(Cart)= 0.00001896 RMS(Int)= 0.00497238 Iteration 14 RMS(Cart)= 0.00001153 RMS(Int)= 0.00497541 Iteration 15 RMS(Cart)= 0.00000701 RMS(Int)= 0.00497725 Iteration 16 RMS(Cart)= 0.00000426 RMS(Int)= 0.00497837 Iteration 17 RMS(Cart)= 0.00000259 RMS(Int)= 0.00497905 Iteration 18 RMS(Cart)= 0.00000158 RMS(Int)= 0.00497947 Iteration 19 RMS(Cart)= 0.00000096 RMS(Int)= 0.00497972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652996 -0.021550 0.785401 2 6 0 0.671119 0.178911 0.756058 3 6 0 1.620367 0.137432 1.937604 4 1 0 2.612871 0.434962 1.567574 5 6 0 1.705713 -1.246154 2.617366 6 1 0 2.005889 -2.019376 1.899545 7 1 0 2.432861 -1.243454 3.437347 8 1 0 0.737227 -1.547759 3.032344 9 14 0 1.266092 1.560053 3.185232 10 6 0 -0.367958 1.306628 4.109048 11 1 0 -0.505248 2.082241 4.871966 12 1 0 -1.215497 1.370639 3.418095 13 1 0 -0.422160 0.333716 4.611105 14 6 0 1.212231 3.206493 2.251151 15 1 0 1.015247 4.039348 2.936321 16 1 0 2.158213 3.418530 1.738737 17 1 0 0.420671 3.196817 1.493400 18 6 0 2.692815 1.605159 4.436406 19 6 0 3.972467 2.049543 4.050260 20 6 0 5.041147 2.072203 4.946959 21 6 0 4.855357 1.648689 6.264568 22 6 0 3.597842 1.204926 6.674752 23 6 0 2.533982 1.185197 5.769875 24 1 0 1.562900 0.837637 6.115032 25 1 0 3.443951 0.875342 7.699450 26 1 0 5.685260 1.666172 6.966522 27 1 0 6.017286 2.422090 4.619796 28 1 0 4.142700 2.390038 3.030211 29 6 0 -1.559798 0.063698 -0.410215 30 1 0 -2.056762 -0.896386 -0.607836 31 1 0 -2.359093 0.802045 -0.256633 32 1 0 -1.006942 0.348246 -1.312392 33 1 0 -1.132370 -0.299940 1.725347 34 1 0 1.108492 0.478492 -0.198985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339525 0.000000 3 C 2.553631 1.516194 0.000000 4 H 3.389113 2.120029 1.100232 0.000000 5 C 3.227888 2.562355 1.543914 2.179713 0.000000 6 H 3.507463 2.814541 2.191323 2.549982 1.096925 7 H 4.248339 3.509440 2.194588 2.519034 1.095957 8 H 3.051358 2.857838 2.195054 3.097543 1.095964 9 Si 3.455945 2.856997 1.925080 2.386726 2.896642 10 C 3.590534 3.687000 3.167905 4.013008 3.611360 11 H 4.598672 4.684785 4.112299 4.832722 4.588005 12 H 3.030789 3.473612 3.428525 4.353886 4.002780 13 H 3.849093 4.010064 3.370171 4.299389 3.316449 14 C 4.005965 3.419702 3.111916 3.179694 4.494853 15 H 4.888803 4.446903 4.072905 4.173425 5.339945 16 H 4.543776 3.697599 3.330831 3.022862 4.768231 17 H 3.465821 3.116754 3.316086 3.526909 4.759687 18 C 5.212531 4.434682 3.090045 3.099347 3.523247 19 C 6.028569 5.024931 3.694842 3.258697 4.248880 20 C 7.357013 6.343923 4.949878 4.471837 5.250107 21 C 7.946882 7.071900 5.609961 5.344495 5.621606 22 C 7.366025 6.682017 5.243140 5.257973 5.103952 23 C 6.038051 5.442539 4.076617 4.269474 4.066425 24 H 5.835527 5.472458 4.236094 4.684438 4.073850 25 H 8.086623 7.508949 6.088418 6.203590 5.774928 26 H 9.012666 8.119323 6.644577 6.332778 6.575226 27 H 8.072585 6.967197 5.634422 4.985457 6.004616 28 H 5.818387 4.702417 3.553897 2.881320 4.396731 29 C 1.503015 2.520012 3.953625 4.632565 4.641716 30 H 2.162639 3.233853 4.590134 5.320749 4.967946 31 H 2.162154 3.255154 4.592657 5.308758 5.383088 32 H 2.159343 2.668904 4.184456 4.626529 5.034243 33 H 1.091238 2.102711 2.795337 3.819922 3.121815 34 H 2.078917 1.092314 2.223366 2.320729 3.356026 6 7 8 9 10 6 H 0.000000 7 H 1.774597 0.000000 8 H 1.764982 1.769691 0.000000 9 Si 3.874610 3.047058 3.156195 0.000000 10 C 4.645359 3.846906 3.244727 1.894143 0.000000 11 H 5.653704 4.663783 4.254980 2.501079 1.096571 12 H 4.916862 4.488248 3.532560 2.499677 1.095370 13 H 4.334170 3.466456 2.715992 2.527293 1.096156 14 C 5.297474 4.764349 4.841364 1.893720 3.091644 15 H 6.226108 5.492600 5.594844 2.504354 3.279680 16 H 5.442416 4.969386 5.325096 2.518366 4.057097 17 H 5.466858 5.248222 4.997955 2.501205 3.322102 18 C 4.477141 3.029900 3.966940 1.898160 3.092671 19 C 5.004908 3.686445 4.944039 2.883114 4.403938 20 C 5.936375 4.480588 5.940843 4.197264 5.526899 21 C 6.373978 4.714462 6.133804 4.730010 5.660944 22 C 5.977712 4.222859 5.387720 4.211879 4.724484 23 C 5.052487 3.368866 4.265144 2.903178 3.345795 24 H 5.111662 3.501110 3.984321 3.032113 2.823498 25 H 6.639752 4.865914 5.914360 5.058663 5.254298 26 H 7.266036 5.612405 7.091554 5.817083 6.703422 27 H 6.574016 5.261416 6.794022 5.037354 6.502035 28 H 5.028647 4.036281 5.206102 2.997963 4.762740 29 C 4.731630 5.696816 4.441209 4.811649 4.836228 30 H 4.904407 6.053155 4.634822 5.609172 5.473055 31 H 5.626953 6.386891 5.091772 5.055984 4.824769 32 H 4.999933 6.076658 5.051108 5.183028 5.542455 33 H 3.582663 4.065960 2.600131 3.368004 2.974460 34 H 3.383563 4.235795 3.832104 3.556338 4.628700 11 12 13 14 15 11 H 0.000000 12 H 1.767646 0.000000 13 H 1.769829 1.768577 0.000000 14 C 3.329016 3.259752 4.061215 0.000000 15 H 3.144661 3.511458 4.313091 1.096316 0.000000 16 H 4.323981 4.289058 4.942155 1.096544 1.768048 17 H 3.676182 3.117118 4.315993 1.095831 1.773527 18 C 3.262657 4.045598 3.369000 3.087352 3.315082 19 C 4.552605 5.270249 4.750933 3.492024 3.734346 20 C 5.546912 6.478829 5.743071 4.818153 4.911232 21 C 5.555484 6.710812 5.684653 5.639737 5.615952 22 C 4.566735 5.813907 4.601963 5.409774 5.355335 23 C 3.293608 4.429882 3.287331 4.267796 4.299043 24 H 2.715049 3.908587 2.540905 4.545770 4.544787 25 H 5.004743 6.347108 4.977756 6.332362 6.212643 26 H 6.548486 7.765251 6.680120 6.679468 6.609349 27 H 6.536249 7.406942 6.769627 5.414270 5.519965 28 H 5.009014 5.468081 5.250298 3.140252 3.536948 29 C 5.752220 4.059877 5.155656 4.964290 5.799652 30 H 6.427102 4.696302 5.605571 5.974424 6.808800 31 H 5.601623 3.890339 5.259840 4.982440 5.662267 32 H 6.442416 4.844202 5.952310 5.078695 5.980389 33 H 3.996158 2.379735 3.038670 4.250728 4.990805 34 H 5.557942 4.390914 5.049834 3.668231 4.745370 16 17 18 19 20 16 H 0.000000 17 H 1.768728 0.000000 18 C 3.294166 4.044415 0.000000 19 C 3.241725 4.524271 1.408580 0.000000 20 C 4.518473 5.877127 2.448154 1.395228 0.000000 21 C 5.557883 6.695310 2.832076 2.417299 1.396414 22 C 5.597930 6.395971 2.447335 2.782387 2.412585 23 C 4.623749 5.176962 1.407031 2.402793 2.783855 24 H 5.115405 5.313182 2.164159 3.396766 3.871273 25 H 6.606892 7.283167 3.426995 3.869711 3.399958 26 H 6.545269 7.746859 3.919175 3.403706 2.158327 27 H 4.917910 6.457295 3.428282 2.155098 1.087338 28 H 2.581451 4.106845 2.166930 1.088768 2.140596 29 C 5.449450 4.166827 6.629522 7.378712 8.735325 30 H 6.472320 5.225627 7.366179 8.168719 9.489394 31 H 5.588699 4.065051 6.942002 7.758495 9.135329 32 H 5.362298 4.245575 6.951023 7.513120 8.873043 33 H 4.965393 3.833151 5.060759 6.081501 7.356504 34 H 3.674304 3.275142 5.026561 5.359724 6.669816 21 22 23 24 25 21 C 0.000000 22 C 1.395178 0.000000 23 C 2.418332 1.396778 0.000000 24 H 3.394178 2.142236 1.087626 0.000000 25 H 2.156159 1.087343 2.155763 2.459706 0.000000 26 H 1.087098 2.157589 3.404974 4.290146 2.487179 27 H 2.157197 3.399712 3.871175 4.958607 4.301017 28 H 3.393898 3.870922 3.397849 4.310619 4.958261 29 C 9.392505 8.837444 7.497354 7.275238 9.563626 30 H 10.073963 9.456540 8.129153 7.829799 10.119677 31 H 9.761719 9.148305 7.772245 7.482073 9.847840 32 H 9.667886 9.259179 7.962232 7.874657 10.064868 33 H 7.762380 7.009717 5.657382 5.275215 7.616686 34 H 7.562135 7.346621 6.177277 6.340528 8.246038 26 27 28 29 30 26 H 0.000000 27 H 2.487725 0.000000 28 H 4.289291 2.458024 0.000000 29 C 10.463032 9.395490 7.054564 0.000000 30 H 11.129982 10.175003 7.903752 1.098994 0.000000 31 H 10.845842 9.826894 7.456432 1.098915 1.760515 32 H 10.726738 9.425045 7.038887 1.095691 1.774156 33 H 8.821313 8.179539 6.063415 2.208066 2.579534 34 H 8.584980 7.148041 4.825778 2.708587 3.475094 31 32 33 34 31 H 0.000000 32 H 1.774506 0.000000 33 H 2.578269 3.108655 0.000000 34 H 3.483124 2.394097 3.054582 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2982760 0.3019937 0.2993609 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.4528736273 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002692 -0.011030 -0.001403 Rot= 1.000000 0.000188 0.000059 -0.000421 Ang= 0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939229780 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284785 -0.003821065 -0.000733987 2 6 -0.001067159 0.005896841 0.001104402 3 6 -0.001977521 0.005207934 0.001415963 4 1 0.001604960 -0.006502884 -0.000945397 5 6 0.001486687 0.000624590 -0.001412687 6 1 0.000057007 -0.000191013 0.000082962 7 1 0.000015332 -0.000024558 -0.000063958 8 1 -0.000083741 0.000367075 -0.000201596 9 14 -0.001024399 -0.000355945 0.000797498 10 6 -0.000032796 0.000334310 0.000299337 11 1 -0.000105351 -0.000024484 0.000069363 12 1 0.000060598 0.000130793 0.000196970 13 1 0.000027806 -0.000018570 -0.000017153 14 6 0.000053975 -0.000015448 -0.000111611 15 1 0.000051186 -0.000040138 0.000041290 16 1 0.000029742 0.000064164 -0.000017348 17 1 0.000060576 -0.000034502 0.000069691 18 6 0.000017124 0.000014279 -0.000046325 19 6 0.000008094 -0.000017753 0.000038649 20 6 0.000013126 -0.000004395 -0.000007279 21 6 0.000004035 0.000007345 -0.000006146 22 6 -0.000010764 -0.000001455 -0.000007159 23 6 0.000005861 -0.000015778 0.000016754 24 1 -0.000001252 0.000009480 -0.000000973 25 1 -0.000002219 0.000002133 -0.000000582 26 1 -0.000003581 0.000004131 -0.000002570 27 1 0.000000293 -0.000000442 0.000001697 28 1 0.000010565 0.000025730 -0.000003424 29 6 0.000035140 -0.000230591 -0.000046422 30 1 -0.000003448 0.000060859 -0.000051799 31 1 0.000038267 -0.000038824 0.000047828 32 1 -0.000009307 -0.000012436 0.000008539 33 1 0.000095981 -0.000219605 -0.000246175 34 1 0.000360398 -0.001179778 -0.000268355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006502884 RMS 0.001171108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004505753 RMS 0.000616595 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00044 0.00123 0.00153 0.00251 0.00257 Eigenvalues --- 0.00282 0.00854 0.01222 0.01944 0.02013 Eigenvalues --- 0.02097 0.02135 0.02148 0.02408 0.02502 Eigenvalues --- 0.02643 0.02681 0.02742 0.02815 0.03078 Eigenvalues --- 0.03402 0.03498 0.03602 0.04194 0.04307 Eigenvalues --- 0.05036 0.05206 0.05333 0.05417 0.05465 Eigenvalues --- 0.07067 0.07140 0.08505 0.08920 0.11690 Eigenvalues --- 0.11830 0.12305 0.12653 0.12833 0.13164 Eigenvalues --- 0.14039 0.14204 0.14394 0.14510 0.14766 Eigenvalues --- 0.14925 0.15321 0.15736 0.15988 0.16028 Eigenvalues --- 0.16041 0.16063 0.16256 0.16528 0.16782 Eigenvalues --- 0.17293 0.18290 0.18750 0.19380 0.19525 Eigenvalues --- 0.19825 0.20288 0.21897 0.22045 0.23456 Eigenvalues --- 0.28182 0.32103 0.32170 0.33556 0.33702 Eigenvalues --- 0.33810 0.33878 0.33926 0.33950 0.34021 Eigenvalues --- 0.34077 0.34113 0.34225 0.34412 0.34425 Eigenvalues --- 0.34688 0.34930 0.35095 0.35125 0.35130 Eigenvalues --- 0.35162 0.35175 0.36180 0.37062 0.41424 Eigenvalues --- 0.41589 0.45506 0.45714 0.46589 0.59740 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.33480024D-04 EMin= 4.37297715D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04833905 RMS(Int)= 0.00141146 Iteration 2 RMS(Cart)= 0.00176100 RMS(Int)= 0.00011735 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00011735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011735 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53134 0.00018 0.00000 -0.00067 -0.00067 2.53066 R2 2.84029 -0.00002 0.00000 -0.00021 -0.00021 2.84008 R3 2.06214 -0.00020 0.00000 -0.00068 -0.00068 2.06146 R4 2.86519 0.00032 0.00000 0.00172 0.00172 2.86691 R5 2.06418 0.00006 0.00000 0.00033 0.00033 2.06450 R6 2.07914 0.00001 0.00000 0.00018 0.00018 2.07932 R7 2.91757 -0.00132 0.00000 0.00234 0.00234 2.91991 R8 3.63787 0.00105 0.00000 -0.00180 -0.00180 3.63608 R9 2.07289 0.00010 0.00000 0.00023 0.00023 2.07312 R10 2.07106 -0.00004 0.00000 0.00031 0.00031 2.07137 R11 2.07107 -0.00010 0.00000 0.00009 0.00009 2.07117 R12 3.57941 0.00026 0.00000 0.00208 0.00208 3.58149 R13 3.57861 -0.00002 0.00000 -0.00079 -0.00079 3.57783 R14 3.58700 0.00002 0.00000 0.00025 0.00025 3.58725 R15 2.07222 0.00004 0.00000 0.00024 0.00024 2.07246 R16 2.06995 -0.00016 0.00000 0.00004 0.00004 2.06999 R17 2.07143 0.00001 0.00000 0.00005 0.00005 2.07148 R18 2.07174 -0.00001 0.00000 0.00000 0.00000 2.07174 R19 2.07217 0.00004 0.00000 0.00006 0.00006 2.07223 R20 2.07082 -0.00009 0.00000 -0.00006 -0.00006 2.07076 R21 2.66183 0.00002 0.00000 0.00004 0.00004 2.66187 R22 2.65890 0.00001 0.00000 -0.00020 -0.00020 2.65870 R23 2.63660 0.00000 0.00000 -0.00017 -0.00017 2.63642 R24 2.05747 0.00001 0.00000 -0.00006 -0.00006 2.05741 R25 2.63884 -0.00001 0.00000 0.00012 0.00012 2.63896 R26 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R27 2.63650 0.00001 0.00000 -0.00019 -0.00019 2.63631 R28 2.05432 0.00000 0.00000 0.00001 0.00001 2.05432 R29 2.63953 -0.00001 0.00000 0.00028 0.00028 2.63981 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05532 0.00000 0.00000 0.00000 0.00000 2.05531 R32 2.07680 -0.00004 0.00000 -0.00006 -0.00006 2.07673 R33 2.07665 -0.00005 0.00000 -0.00022 -0.00022 2.07643 R34 2.07056 -0.00002 0.00000 -0.00015 -0.00015 2.07040 A1 2.17787 -0.00006 0.00000 -0.00038 -0.00038 2.17749 A2 2.08436 0.00007 0.00000 0.00022 0.00022 2.08458 A3 2.02042 -0.00001 0.00000 0.00021 0.00021 2.02063 A4 2.21143 0.00083 0.00000 0.00156 0.00104 2.21248 A5 2.04429 -0.00014 0.00000 0.00191 0.00139 2.04568 A6 2.02436 -0.00052 0.00000 0.00093 0.00041 2.02476 A7 1.87055 0.00018 0.00000 -0.00062 -0.00169 1.86886 A8 1.98475 -0.00099 0.00000 -0.01660 -0.01683 1.96792 A9 1.94939 0.00151 0.00000 0.02840 0.02834 1.97773 A10 1.91830 -0.00224 0.00000 -0.03392 -0.03407 1.88423 A11 1.75599 0.00200 0.00000 0.02693 0.02679 1.78278 A12 1.96826 -0.00021 0.00000 -0.00108 -0.00086 1.96740 A13 1.93768 0.00037 0.00000 0.00076 0.00076 1.93844 A14 1.94323 0.00007 0.00000 0.00055 0.00055 1.94378 A15 1.94387 -0.00066 0.00000 -0.00230 -0.00230 1.94157 A16 1.88576 -0.00015 0.00000 -0.00122 -0.00122 1.88454 A17 1.87090 0.00012 0.00000 -0.00014 -0.00014 1.87075 A18 1.87936 0.00025 0.00000 0.00240 0.00240 1.88177 A19 1.95625 0.00066 0.00000 0.00694 0.00694 1.96318 A20 1.90504 -0.00021 0.00000 0.00076 0.00075 1.90579 A21 1.88223 -0.00025 0.00000 -0.00522 -0.00521 1.87702 A22 1.90960 -0.00011 0.00000 0.00066 0.00065 1.91024 A23 1.90723 -0.00024 0.00000 -0.00365 -0.00364 1.90359 A24 1.90270 0.00014 0.00000 0.00031 0.00031 1.90301 A25 1.93125 0.00015 0.00000 -0.00171 -0.00171 1.92954 A26 1.93053 0.00012 0.00000 0.00340 0.00340 1.93393 A27 1.96578 -0.00009 0.00000 -0.00030 -0.00030 1.96548 A28 1.87618 -0.00015 0.00000 -0.00117 -0.00117 1.87501 A29 1.87857 -0.00004 0.00000 -0.00046 -0.00046 1.87811 A30 1.87813 0.00001 0.00000 0.00015 0.00015 1.87828 A31 1.93620 -0.00009 0.00000 0.00125 0.00125 1.93745 A32 1.95420 0.00009 0.00000 -0.00025 -0.00025 1.95395 A33 1.93258 -0.00004 0.00000 -0.00079 -0.00079 1.93179 A34 1.87565 -0.00002 0.00000 -0.00001 -0.00001 1.87564 A35 1.88502 0.00007 0.00000 0.00079 0.00079 1.88581 A36 1.87731 0.00000 0.00000 -0.00099 -0.00099 1.87632 A37 2.10556 0.00004 0.00000 0.00036 0.00036 2.10592 A38 2.13264 -0.00002 0.00000 -0.00037 -0.00038 2.13227 A39 2.04488 -0.00002 0.00000 -0.00001 -0.00001 2.04487 A40 2.12326 0.00001 0.00000 0.00000 0.00000 2.12326 A41 2.09156 0.00001 0.00000 -0.00045 -0.00045 2.09110 A42 2.06836 -0.00002 0.00000 0.00045 0.00045 2.06881 A43 2.09392 -0.00001 0.00000 0.00004 0.00004 2.09396 A44 2.09379 0.00000 0.00000 0.00019 0.00019 2.09398 A45 2.09548 0.00000 0.00000 -0.00024 -0.00024 2.09524 A46 2.08725 0.00000 0.00000 0.00000 0.00000 2.08724 A47 2.09766 0.00000 0.00000 -0.00017 -0.00017 2.09749 A48 2.09828 0.00000 0.00000 0.00017 0.00017 2.09845 A49 2.09501 0.00001 0.00000 -0.00007 -0.00007 2.09494 A50 2.09559 0.00000 0.00000 0.00015 0.00015 2.09574 A51 2.09258 0.00000 0.00000 -0.00008 -0.00008 2.09250 A52 2.12206 0.00000 0.00000 0.00003 0.00003 2.12210 A53 2.09085 0.00000 0.00000 0.00017 0.00017 2.09102 A54 2.07027 0.00000 0.00000 -0.00021 -0.00021 2.07006 A55 1.94584 0.00011 0.00000 -0.00035 -0.00035 1.94549 A56 1.94525 -0.00009 0.00000 -0.00004 -0.00004 1.94520 A57 1.94475 0.00000 0.00000 0.00009 0.00009 1.94484 A58 1.85791 -0.00001 0.00000 -0.00002 -0.00002 1.85789 A59 1.88281 -0.00004 0.00000 -0.00018 -0.00018 1.88263 A60 1.88345 0.00003 0.00000 0.00051 0.00051 1.88397 D1 3.11361 0.00122 0.00000 0.03594 0.03595 -3.13363 D2 0.06044 -0.00111 0.00000 -0.02664 -0.02665 0.03379 D3 -0.06457 0.00103 0.00000 0.03758 0.03759 -0.02698 D4 -3.11773 -0.00130 0.00000 -0.02500 -0.02501 3.14044 D5 2.06846 -0.00009 0.00000 0.00114 0.00114 2.06960 D6 -2.14132 -0.00010 0.00000 0.00086 0.00086 -2.14047 D7 -0.03623 -0.00011 0.00000 0.00155 0.00155 -0.03468 D8 -1.03776 0.00009 0.00000 -0.00045 -0.00045 -1.03820 D9 1.03564 0.00008 0.00000 -0.00073 -0.00073 1.03492 D10 3.14074 0.00007 0.00000 -0.00004 -0.00004 3.14070 D11 -3.05433 -0.00451 0.00000 0.00000 0.00000 -3.05433 D12 1.10521 -0.00118 0.00000 0.05382 0.05377 1.15898 D13 -1.14685 -0.00136 0.00000 0.04451 0.04457 -1.10228 D14 -0.00029 -0.00218 0.00000 0.06200 0.06199 0.06170 D15 -2.12394 0.00114 0.00000 0.11581 0.11576 -2.00818 D16 1.90719 0.00096 0.00000 0.10651 0.10656 2.01375 D17 0.99738 -0.00107 0.00000 -0.01568 -0.01550 0.98188 D18 3.09920 -0.00096 0.00000 -0.01634 -0.01616 3.08304 D19 -1.08608 -0.00104 0.00000 -0.01448 -0.01430 -1.10038 D20 -1.09951 0.00097 0.00000 0.02068 0.02051 -1.07901 D21 1.00231 0.00108 0.00000 0.02002 0.01984 1.02215 D22 3.10022 0.00100 0.00000 0.02188 0.02171 3.12192 D23 -3.04336 -0.00003 0.00000 0.00859 0.00859 -3.03477 D24 -0.94154 0.00009 0.00000 0.00793 0.00792 -0.93361 D25 1.15637 0.00001 0.00000 0.00979 0.00979 1.16616 D26 1.22068 -0.00059 0.00000 0.01041 0.01030 1.23098 D27 -0.89767 -0.00074 0.00000 0.00451 0.00439 -0.89327 D28 -2.96247 -0.00065 0.00000 0.00669 0.00657 -2.95590 D29 -3.08255 0.00121 0.00000 0.03426 0.03444 -3.04811 D30 1.08229 0.00106 0.00000 0.02836 0.02853 1.11082 D31 -0.98252 0.00115 0.00000 0.03054 0.03071 -0.95181 D32 -1.04004 -0.00035 0.00000 0.00956 0.00950 -1.03054 D33 3.12480 -0.00050 0.00000 0.00366 0.00359 3.12840 D34 1.06000 -0.00041 0.00000 0.00583 0.00577 1.06577 D35 3.05763 -0.00009 0.00000 -0.03001 -0.03002 3.02761 D36 -1.14836 -0.00011 0.00000 -0.03039 -0.03040 -1.17875 D37 0.95410 -0.00007 0.00000 -0.02801 -0.02801 0.92609 D38 -1.10984 0.00001 0.00000 -0.02403 -0.02402 -1.13386 D39 0.96736 -0.00001 0.00000 -0.02441 -0.02440 0.94296 D40 3.06982 0.00002 0.00000 -0.02202 -0.02202 3.04781 D41 0.97218 -0.00003 0.00000 -0.02545 -0.02545 0.94673 D42 3.04938 -0.00005 0.00000 -0.02583 -0.02583 3.02356 D43 -1.13134 -0.00002 0.00000 -0.02344 -0.02344 -1.15478 D44 -3.13809 0.00033 0.00000 -0.00127 -0.00127 -3.13937 D45 -1.04271 0.00030 0.00000 -0.00059 -0.00060 -1.04331 D46 1.05229 0.00033 0.00000 -0.00256 -0.00256 1.04973 D47 0.99866 -0.00029 0.00000 -0.01079 -0.01079 0.98787 D48 3.09404 -0.00031 0.00000 -0.01012 -0.01012 3.08392 D49 -1.09414 -0.00028 0.00000 -0.01209 -0.01208 -1.10623 D50 -1.08615 -0.00001 0.00000 -0.00694 -0.00694 -1.09309 D51 1.00923 -0.00004 0.00000 -0.00626 -0.00626 1.00297 D52 3.10423 -0.00001 0.00000 -0.00823 -0.00823 3.09600 D53 1.23758 -0.00026 0.00000 0.02002 0.02001 1.25759 D54 -1.88787 -0.00027 0.00000 0.02151 0.02151 -1.86636 D55 -2.91501 0.00024 0.00000 0.02307 0.02308 -2.89192 D56 0.24273 0.00024 0.00000 0.02457 0.02458 0.26731 D57 -0.82872 0.00005 0.00000 0.02189 0.02189 -0.80683 D58 2.32901 0.00005 0.00000 0.02339 0.02339 2.35240 D59 -3.12429 0.00000 0.00000 0.00210 0.00210 -3.12219 D60 0.02176 0.00001 0.00000 0.00294 0.00294 0.02470 D61 0.00195 0.00000 0.00000 0.00067 0.00067 0.00262 D62 -3.13518 0.00001 0.00000 0.00151 0.00151 -3.13368 D63 3.12455 0.00000 0.00000 -0.00214 -0.00214 3.12241 D64 -0.02002 0.00000 0.00000 -0.00226 -0.00226 -0.02228 D65 -0.00144 0.00000 0.00000 -0.00069 -0.00069 -0.00213 D66 3.13719 0.00000 0.00000 -0.00082 -0.00082 3.13637 D67 -0.00121 0.00000 0.00000 -0.00016 -0.00016 -0.00137 D68 -3.14002 0.00000 0.00000 0.00053 0.00053 -3.13949 D69 3.13598 -0.00001 0.00000 -0.00099 -0.00099 3.13499 D70 -0.00283 -0.00001 0.00000 -0.00029 -0.00029 -0.00313 D71 -0.00011 0.00000 0.00000 -0.00035 -0.00035 -0.00047 D72 -3.14012 0.00000 0.00000 0.00026 0.00026 -3.13986 D73 3.13869 0.00000 0.00000 -0.00105 -0.00105 3.13765 D74 -0.00131 0.00000 0.00000 -0.00043 -0.00043 -0.00174 D75 0.00062 0.00000 0.00000 0.00033 0.00033 0.00095 D76 -3.13939 0.00000 0.00000 0.00055 0.00055 -3.13884 D77 3.14062 0.00000 0.00000 -0.00029 -0.00029 3.14034 D78 0.00062 0.00000 0.00000 -0.00007 -0.00007 0.00055 D79 0.00019 0.00000 0.00000 0.00020 0.00020 0.00039 D80 -3.13847 0.00000 0.00000 0.00033 0.00033 -3.13814 D81 3.14019 0.00000 0.00000 -0.00001 -0.00001 3.14018 D82 0.00154 0.00000 0.00000 0.00011 0.00011 0.00165 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.236744 0.001800 NO RMS Displacement 0.048155 0.001200 NO Predicted change in Energy=-2.815440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658161 0.008918 0.765543 2 6 0 0.670613 0.174768 0.750466 3 6 0 1.601357 0.158777 1.948407 4 1 0 2.605952 0.416055 1.580545 5 6 0 1.682191 -1.228539 2.623916 6 1 0 1.987193 -1.999649 1.905671 7 1 0 2.404274 -1.229783 3.448581 8 1 0 0.709594 -1.530112 3.029323 9 14 0 1.253791 1.576661 3.201831 10 6 0 -0.370984 1.327837 4.145302 11 1 0 -0.481385 2.087123 4.928908 12 1 0 -1.230131 1.423320 3.472525 13 1 0 -0.433243 0.344356 4.625412 14 6 0 1.198406 3.226835 2.275301 15 1 0 1.003820 4.057688 2.963579 16 1 0 2.143030 3.440001 1.760783 17 1 0 0.405467 3.219653 1.519013 18 6 0 2.691520 1.610316 4.440911 19 6 0 3.963235 2.075643 4.053140 20 6 0 5.040080 2.088076 4.940075 21 6 0 4.870828 1.633020 6.249436 22 6 0 3.621448 1.168582 6.661237 23 6 0 2.549149 1.159344 5.765974 24 1 0 1.584579 0.795420 6.112513 25 1 0 3.480138 0.814841 7.679673 26 1 0 5.707255 1.642750 6.943759 27 1 0 6.009696 2.455102 4.612273 28 1 0 4.119869 2.441563 3.039774 29 6 0 -1.537411 0.023586 -0.453238 30 1 0 -2.055297 -0.936401 -0.587153 31 1 0 -2.319915 0.791006 -0.375026 32 1 0 -0.958734 0.222966 -1.361941 33 1 0 -1.163777 -0.183139 1.712897 34 1 0 1.139430 0.364045 -0.217995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339169 0.000000 3 C 2.554809 1.517104 0.000000 4 H 3.388867 2.119620 1.100329 0.000000 5 C 3.234517 2.549976 1.545151 2.155608 0.000000 6 H 3.511714 2.792127 2.193057 2.514795 1.097047 7 H 4.255770 3.501167 2.196200 2.497802 1.096119 8 H 3.060077 2.846283 2.194531 3.079398 1.096014 9 Si 3.471150 2.883504 1.924129 2.409132 2.895973 10 C 3.639338 3.733551 3.175402 4.033792 3.614582 11 H 4.656586 4.737466 4.115789 4.851356 4.581230 12 H 3.107319 3.547015 3.455333 4.394281 4.029158 13 H 3.880939 4.032675 3.367550 4.302681 3.309841 14 C 4.010137 3.452362 3.111625 3.219372 4.495101 15 H 4.897559 4.481738 4.072977 4.212019 5.340389 16 H 4.539770 3.721627 3.330923 3.064480 4.769973 17 H 3.465233 3.151554 3.314135 3.564559 4.757861 18 C 5.224286 4.445701 3.083505 3.100851 3.518425 19 C 6.036303 5.036105 3.699021 3.272642 4.261862 20 C 7.363394 6.348687 4.949454 4.472928 5.257371 21 C 7.954905 7.071561 5.600150 5.330029 5.612515 22 C 7.376929 6.680742 5.226016 5.235548 5.080046 23 C 6.051002 5.445513 4.058727 4.251297 4.040561 24 H 5.851372 5.474677 4.212526 4.661100 4.034383 25 H 8.098161 7.504468 6.066931 6.174350 5.741837 26 H 9.019883 8.116626 6.634314 6.315610 6.565553 27 H 8.077219 6.972753 5.639392 4.993452 6.020803 28 H 5.824042 4.719816 3.570028 2.919586 4.425479 29 C 1.502905 2.519350 3.954496 4.632252 4.626287 30 H 2.162268 3.233342 4.582531 5.315570 4.936104 31 H 2.161940 3.254188 4.601568 5.313098 5.393428 32 H 2.159248 2.668212 4.185283 4.626283 4.996840 33 H 1.090877 2.102227 2.796129 3.819346 3.165810 34 H 2.079615 1.092489 2.224591 2.321235 3.302631 6 7 8 9 10 6 H 0.000000 7 H 1.774041 0.000000 8 H 1.765026 1.771415 0.000000 9 Si 3.874004 3.043127 3.158789 0.000000 10 C 4.652860 3.837824 3.252834 1.895242 0.000000 11 H 5.651154 4.638993 4.255731 2.500839 1.096696 12 H 4.952062 4.499825 3.561141 2.503329 1.095390 13 H 4.330111 3.451716 2.714260 2.528090 1.096183 14 C 5.298580 4.763627 4.841077 1.893304 3.092909 15 H 6.227161 5.491252 5.595927 2.504944 3.276987 16 H 5.443811 4.972303 5.325970 2.517817 4.058009 17 H 5.467401 5.245563 4.993375 2.500190 3.328548 18 C 4.467143 3.022150 3.972769 1.898293 3.089678 19 C 5.012422 3.704281 4.963452 2.883540 4.399224 20 C 5.936095 4.492240 5.957799 4.197502 5.521707 21 C 6.354520 4.703649 6.139250 4.730119 5.656599 22 C 5.943389 4.189848 5.380765 4.211866 4.721738 23 C 5.019659 3.331551 4.255161 2.902918 3.343972 24 H 5.066757 3.445269 3.959767 3.031802 2.824467 25 H 6.594644 4.820799 5.899192 5.058464 5.252246 26 H 7.244878 5.601554 7.096934 5.817193 6.698920 27 H 6.584150 5.285038 6.817532 5.037821 6.496297 28 H 5.055577 4.072981 5.234910 2.998120 4.757136 29 C 4.699018 5.686124 4.426199 4.854110 4.920181 30 H 4.866867 6.021710 4.590862 5.623339 5.509973 31 H 5.616095 6.404804 5.114207 5.116888 4.951755 32 H 4.929077 6.046605 5.013961 5.249360 5.647647 33 H 3.642181 4.103541 2.656470 3.340428 2.971222 34 H 3.288725 4.193316 3.783869 3.630252 4.716842 11 12 13 14 15 11 H 0.000000 12 H 1.767005 0.000000 13 H 1.769651 1.768712 0.000000 14 C 3.340999 3.253276 4.061279 0.000000 15 H 3.154596 3.491340 4.314588 1.096316 0.000000 16 H 4.330687 4.286640 4.942297 1.096578 1.768066 17 H 3.700880 3.117403 4.315145 1.095798 1.774007 18 C 3.245429 4.043771 3.376512 3.087457 3.319710 19 C 4.530094 5.266279 4.759608 3.482849 3.724753 20 C 5.521476 6.473882 5.752985 4.812095 4.906863 21 C 5.531382 6.706482 5.694847 5.640982 5.624021 22 C 4.547298 5.811247 4.611339 5.417008 5.373228 23 C 3.278046 4.428606 3.295414 4.275959 4.317621 24 H 2.708805 3.909781 2.546867 4.559068 4.571155 25 H 4.987892 6.344838 4.986423 6.342811 6.236164 26 H 6.523523 7.760473 6.690760 6.680834 6.617859 27 H 6.509208 7.401263 6.779888 5.404213 5.508654 28 H 4.986581 5.463203 5.257695 3.120259 3.511044 29 C 5.860108 4.179149 5.207183 5.019006 5.865703 30 H 6.484275 4.767616 5.607337 6.009389 6.848855 31 H 5.761235 4.048592 5.363153 5.033496 5.732776 32 H 6.578581 4.988644 6.011595 5.187100 6.104657 33 H 3.995306 2.383569 3.048716 4.186183 4.924155 34 H 5.664507 4.511853 5.092374 3.796783 4.876864 16 17 18 19 20 16 H 0.000000 17 H 1.768087 0.000000 18 C 3.291152 4.043945 0.000000 19 C 3.229477 4.515338 1.408601 0.000000 20 C 4.508714 5.870585 2.448092 1.395135 0.000000 21 C 5.554644 6.695801 2.832077 2.417303 1.396477 22 C 5.599957 6.402491 2.447395 2.782399 2.412547 23 C 4.626866 5.184295 1.406924 2.402716 2.783773 24 H 5.122815 5.326110 2.164168 3.396762 3.871183 25 H 6.611549 7.293178 3.426992 3.869721 3.399991 26 H 6.541946 7.747480 3.919178 3.403627 2.158283 27 H 4.904297 6.446718 3.428312 2.155138 1.087344 28 H 2.557458 4.088388 2.166642 1.088734 2.140767 29 C 5.488117 4.228403 6.659899 7.401047 8.752904 30 H 6.503203 5.269163 7.368817 8.174807 9.489051 31 H 5.612196 4.112593 6.998500 7.793391 9.170727 32 H 5.451758 4.375051 6.994440 7.548597 8.898304 33 H 4.905549 3.752214 5.051916 6.071663 7.352615 34 H 3.792661 3.422045 5.066318 5.398707 6.692760 21 22 23 24 25 21 C 0.000000 22 C 1.395075 0.000000 23 C 2.418325 1.396927 0.000000 24 H 3.394077 2.142238 1.087624 0.000000 25 H 2.156157 1.087342 2.155844 2.459576 0.000000 26 H 1.087102 2.157601 3.405068 4.290151 2.487378 27 H 2.157114 3.399576 3.871098 4.958521 4.300937 28 H 3.394055 3.870904 3.397560 4.310360 4.958239 29 C 9.411782 8.862313 7.527849 7.311062 9.588854 30 H 10.065390 9.444339 8.121286 7.818786 10.101895 31 H 9.813219 9.216906 7.845721 7.571872 9.925692 32 H 9.690465 9.286746 7.999327 7.916035 10.089831 33 H 7.764990 7.015098 5.658225 5.278982 7.626554 34 H 7.573723 7.357412 6.199007 6.360783 8.249562 26 27 28 29 30 26 H 0.000000 27 H 2.487412 0.000000 28 H 4.289405 2.458532 0.000000 29 C 10.479620 9.409064 7.074784 0.000000 30 H 11.118627 10.177447 7.918202 1.098961 0.000000 31 H 10.896125 9.850116 7.473689 1.098800 1.760385 32 H 10.744108 9.446305 7.077392 1.095610 1.773945 33 H 8.826487 8.174681 6.047031 2.207822 2.579232 34 H 8.590159 7.171017 4.879770 2.708640 3.468965 31 32 33 34 31 H 0.000000 32 H 1.774678 0.000000 33 H 2.577797 3.108311 0.000000 34 H 3.489129 2.393911 3.054917 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2914667 0.3012167 0.2983513 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5382604682 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.007394 0.020326 -0.000275 Rot= 0.999998 -0.001525 -0.000641 -0.000796 Ang= -0.21 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939521975 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415389 -0.002686820 -0.000448786 2 6 -0.000519742 0.003441118 0.000482698 3 6 -0.000379444 0.001860508 0.000276556 4 1 0.000575069 -0.002723033 -0.000453117 5 6 0.000049249 0.000013244 -0.000056842 6 1 -0.000014994 0.000029037 0.000002387 7 1 -0.000034370 -0.000013699 -0.000002036 8 1 0.000027488 -0.000029983 0.000035338 9 14 -0.000170177 -0.000057879 0.000048574 10 6 0.000078336 0.000081803 0.000036939 11 1 0.000002825 -0.000033631 -0.000032458 12 1 -0.000017932 -0.000014695 0.000010364 13 1 -0.000019745 0.000006975 -0.000040736 14 6 -0.000004661 0.000083910 -0.000101497 15 1 -0.000011450 -0.000028411 0.000019051 16 1 -0.000018460 -0.000030331 0.000020076 17 1 0.000004023 -0.000002960 0.000033224 18 6 0.000021831 0.000026528 -0.000009174 19 6 -0.000101268 0.000009246 -0.000030205 20 6 0.000044673 0.000030700 0.000096467 21 6 0.000069623 0.000049173 -0.000070434 22 6 -0.000140326 -0.000028025 -0.000043372 23 6 0.000104997 -0.000024308 0.000122306 24 1 -0.000019813 -0.000010105 0.000007577 25 1 0.000007810 0.000001008 0.000002526 26 1 -0.000011188 -0.000013171 0.000007577 27 1 -0.000005604 -0.000010895 -0.000022783 28 1 0.000044661 -0.000024505 -0.000009327 29 6 -0.000105376 -0.000064958 0.000002091 30 1 0.000019822 0.000019045 0.000017406 31 1 0.000014250 0.000014044 -0.000020246 32 1 0.000025488 0.000032554 -0.000014073 33 1 -0.000005752 0.000142143 0.000102261 34 1 0.000074767 -0.000043627 0.000031667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441118 RMS 0.000558405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075009 RMS 0.000252571 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-04 DEPred=-2.82D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 4.7882D-01 7.0881D-01 Trust test= 1.04D+00 RLast= 2.36D-01 DXMaxT set to 4.79D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00123 0.00154 0.00250 0.00255 Eigenvalues --- 0.00281 0.00825 0.01222 0.01962 0.02012 Eigenvalues --- 0.02096 0.02135 0.02148 0.02408 0.02503 Eigenvalues --- 0.02643 0.02682 0.02742 0.02813 0.03079 Eigenvalues --- 0.03389 0.03499 0.03592 0.04188 0.04283 Eigenvalues --- 0.05032 0.05207 0.05334 0.05410 0.05472 Eigenvalues --- 0.07066 0.07143 0.08511 0.08923 0.11692 Eigenvalues --- 0.11820 0.12321 0.12676 0.12839 0.13152 Eigenvalues --- 0.14046 0.14217 0.14399 0.14508 0.14775 Eigenvalues --- 0.14932 0.15346 0.15751 0.15989 0.16028 Eigenvalues --- 0.16042 0.16067 0.16252 0.16541 0.16792 Eigenvalues --- 0.17267 0.18308 0.18761 0.19382 0.19528 Eigenvalues --- 0.19827 0.20306 0.21897 0.22045 0.23456 Eigenvalues --- 0.28204 0.32101 0.32167 0.33556 0.33702 Eigenvalues --- 0.33811 0.33879 0.33927 0.33951 0.34021 Eigenvalues --- 0.34077 0.34112 0.34224 0.34416 0.34428 Eigenvalues --- 0.34690 0.34930 0.35094 0.35125 0.35130 Eigenvalues --- 0.35162 0.35175 0.36194 0.37059 0.41424 Eigenvalues --- 0.41589 0.45506 0.45714 0.46588 0.59745 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.58926524D-06 EMin= 4.38386742D-04 Quartic linear search produced a step of 0.09041. Iteration 1 RMS(Cart)= 0.01767190 RMS(Int)= 0.00009160 Iteration 2 RMS(Cart)= 0.00013613 RMS(Int)= 0.00001197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001197 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53066 -0.00005 -0.00006 -0.00016 -0.00022 2.53044 R2 2.84008 0.00004 -0.00002 0.00011 0.00009 2.84017 R3 2.06146 0.00007 -0.00006 0.00022 0.00015 2.06161 R4 2.86691 -0.00006 0.00016 -0.00036 -0.00021 2.86670 R5 2.06450 0.00000 0.00003 -0.00002 0.00001 2.06452 R6 2.07932 0.00004 0.00002 0.00002 0.00004 2.07936 R7 2.91991 -0.00001 0.00021 0.00046 0.00068 2.92059 R8 3.63608 0.00006 -0.00016 0.00010 -0.00007 3.63601 R9 2.07312 -0.00002 0.00002 -0.00006 -0.00004 2.07308 R10 2.07137 -0.00002 0.00003 0.00000 0.00003 2.07140 R11 2.07117 -0.00001 0.00001 -0.00009 -0.00008 2.07108 R12 3.58149 -0.00005 0.00019 0.00000 0.00019 3.58168 R13 3.57783 0.00003 -0.00007 0.00019 0.00011 3.57794 R14 3.58725 0.00005 0.00002 0.00016 0.00018 3.58744 R15 2.07246 -0.00005 0.00002 -0.00019 -0.00017 2.07228 R16 2.06999 0.00001 0.00000 0.00009 0.00009 2.07008 R17 2.07148 -0.00002 0.00000 -0.00008 -0.00008 2.07141 R18 2.07174 -0.00001 0.00000 -0.00003 -0.00003 2.07171 R19 2.07223 -0.00003 0.00001 -0.00015 -0.00014 2.07209 R20 2.07076 -0.00003 -0.00001 -0.00015 -0.00016 2.07060 R21 2.66187 -0.00001 0.00000 -0.00001 0.00000 2.66187 R22 2.65870 0.00008 -0.00002 0.00019 0.00017 2.65887 R23 2.63642 0.00004 -0.00002 0.00011 0.00009 2.63651 R24 2.05741 0.00001 -0.00001 -0.00001 -0.00002 2.05739 R25 2.63896 -0.00005 0.00001 -0.00013 -0.00012 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63631 0.00007 -0.00002 0.00020 0.00018 2.63649 R28 2.05432 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.63981 -0.00009 0.00003 -0.00022 -0.00019 2.63962 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05531 0.00002 0.00000 0.00012 0.00012 2.05543 R32 2.07673 -0.00003 -0.00001 -0.00007 -0.00007 2.07666 R33 2.07643 0.00000 -0.00002 0.00001 -0.00001 2.07642 R34 2.07040 0.00003 -0.00001 0.00009 0.00008 2.07048 A1 2.17749 0.00007 -0.00003 0.00043 0.00039 2.17788 A2 2.08458 -0.00009 0.00002 -0.00042 -0.00040 2.08418 A3 2.02063 0.00002 0.00002 0.00011 0.00012 2.02075 A4 2.21248 0.00008 0.00009 0.00039 0.00043 2.21291 A5 2.04568 0.00006 0.00013 0.00044 0.00051 2.04619 A6 2.02476 -0.00012 0.00004 -0.00080 -0.00081 2.02395 A7 1.86886 0.00002 -0.00015 0.00045 0.00019 1.86905 A8 1.96792 -0.00017 -0.00152 0.00017 -0.00137 1.96655 A9 1.97773 0.00018 0.00256 -0.00080 0.00175 1.97948 A10 1.88423 -0.00081 -0.00308 -0.00049 -0.00358 1.88065 A11 1.78278 0.00085 0.00242 0.00184 0.00425 1.78703 A12 1.96740 -0.00003 -0.00008 -0.00092 -0.00097 1.96642 A13 1.93844 -0.00004 0.00007 -0.00052 -0.00045 1.93798 A14 1.94378 0.00002 0.00005 -0.00013 -0.00008 1.94370 A15 1.94157 0.00007 -0.00021 0.00102 0.00082 1.94238 A16 1.88454 0.00001 -0.00011 -0.00001 -0.00012 1.88442 A17 1.87075 -0.00001 -0.00001 -0.00011 -0.00013 1.87063 A18 1.88177 -0.00005 0.00022 -0.00027 -0.00005 1.88171 A19 1.96318 0.00000 0.00063 -0.00106 -0.00043 1.96276 A20 1.90579 0.00002 0.00007 0.00132 0.00138 1.90717 A21 1.87702 -0.00001 -0.00047 0.00041 -0.00006 1.87696 A22 1.91024 -0.00003 0.00006 -0.00088 -0.00082 1.90942 A23 1.90359 0.00001 -0.00033 0.00005 -0.00028 1.90331 A24 1.90301 0.00000 0.00003 0.00021 0.00024 1.90325 A25 1.92954 0.00001 -0.00015 -0.00030 -0.00045 1.92908 A26 1.93393 0.00003 0.00031 0.00018 0.00049 1.93441 A27 1.96548 0.00000 -0.00003 0.00036 0.00034 1.96581 A28 1.87501 -0.00001 -0.00011 0.00015 0.00005 1.87506 A29 1.87811 0.00001 -0.00004 0.00014 0.00010 1.87820 A30 1.87828 -0.00003 0.00001 -0.00055 -0.00054 1.87775 A31 1.93745 -0.00005 0.00011 -0.00057 -0.00046 1.93699 A32 1.95395 -0.00002 -0.00002 0.00048 0.00046 1.95441 A33 1.93179 0.00000 -0.00007 -0.00061 -0.00068 1.93111 A34 1.87564 0.00004 0.00000 0.00044 0.00044 1.87608 A35 1.88581 0.00001 0.00007 0.00018 0.00025 1.88606 A36 1.87632 0.00002 -0.00009 0.00011 0.00003 1.87634 A37 2.10592 -0.00005 0.00003 -0.00030 -0.00026 2.10565 A38 2.13227 0.00007 -0.00003 0.00023 0.00020 2.13247 A39 2.04487 -0.00001 0.00000 0.00005 0.00005 2.04492 A40 2.12326 0.00001 0.00000 -0.00001 -0.00001 2.12325 A41 2.09110 0.00003 -0.00004 0.00010 0.00006 2.09117 A42 2.06881 -0.00004 0.00004 -0.00009 -0.00005 2.06876 A43 2.09396 -0.00001 0.00000 -0.00005 -0.00005 2.09391 A44 2.09398 -0.00002 0.00002 -0.00010 -0.00009 2.09389 A45 2.09524 0.00003 -0.00002 0.00016 0.00014 2.09538 A46 2.08724 0.00000 0.00000 0.00005 0.00005 2.08729 A47 2.09749 0.00001 -0.00002 0.00012 0.00010 2.09759 A48 2.09845 -0.00002 0.00002 -0.00017 -0.00015 2.09829 A49 2.09494 0.00001 -0.00001 0.00003 0.00003 2.09497 A50 2.09574 -0.00002 0.00001 -0.00011 -0.00009 2.09565 A51 2.09250 0.00000 -0.00001 0.00007 0.00006 2.09256 A52 2.12210 0.00000 0.00000 -0.00007 -0.00007 2.12203 A53 2.09102 0.00000 0.00002 0.00007 0.00009 2.09111 A54 2.07006 0.00000 -0.00002 0.00000 -0.00002 2.07004 A55 1.94549 -0.00001 -0.00003 -0.00019 -0.00022 1.94527 A56 1.94520 0.00002 0.00000 0.00015 0.00014 1.94535 A57 1.94484 -0.00002 0.00001 -0.00018 -0.00017 1.94467 A58 1.85789 0.00001 0.00000 0.00020 0.00020 1.85809 A59 1.88263 0.00003 -0.00002 0.00016 0.00014 1.88277 A60 1.88397 -0.00002 0.00005 -0.00012 -0.00007 1.88389 D1 -3.13363 0.00057 0.00325 0.00106 0.00431 -3.12932 D2 0.03379 -0.00050 -0.00241 -0.00089 -0.00330 0.03049 D3 -0.02698 0.00063 0.00340 0.00531 0.00871 -0.01827 D4 3.14044 -0.00044 -0.00226 0.00336 0.00110 3.14154 D5 2.06960 0.00002 0.00010 0.00220 0.00230 2.07190 D6 -2.14047 0.00004 0.00008 0.00242 0.00250 -2.13797 D7 -0.03468 0.00002 0.00014 0.00225 0.00239 -0.03230 D8 -1.03820 -0.00003 -0.00004 -0.00191 -0.00195 -1.04015 D9 1.03492 -0.00001 -0.00007 -0.00168 -0.00175 1.03317 D10 3.14070 -0.00004 0.00000 -0.00186 -0.00186 3.13884 D11 -3.05433 -0.00208 0.00000 0.00000 0.00000 -3.05433 D12 1.15898 -0.00099 0.00486 0.00021 0.00506 1.16404 D13 -1.10228 -0.00095 0.00403 0.00207 0.00610 -1.09617 D14 0.06170 -0.00102 0.00560 0.00195 0.00755 0.06925 D15 -2.00818 0.00006 0.01047 0.00215 0.01261 -1.99557 D16 2.01375 0.00010 0.00963 0.00401 0.01365 2.02741 D17 0.98188 -0.00023 -0.00140 0.00002 -0.00136 0.98052 D18 3.08304 -0.00023 -0.00146 -0.00043 -0.00188 3.08116 D19 -1.10038 -0.00023 -0.00129 -0.00016 -0.00144 -1.10182 D20 -1.07901 0.00038 0.00185 -0.00032 0.00152 -1.07749 D21 1.02215 0.00038 0.00179 -0.00077 0.00100 1.02316 D22 3.12192 0.00038 0.00196 -0.00051 0.00144 3.12336 D23 -3.03477 -0.00015 0.00078 -0.00177 -0.00100 -3.03577 D24 -0.93361 -0.00016 0.00072 -0.00223 -0.00151 -0.93512 D25 1.16616 -0.00016 0.00088 -0.00196 -0.00108 1.16508 D26 1.23098 -0.00022 0.00093 0.00851 0.00943 1.24041 D27 -0.89327 -0.00020 0.00040 0.00941 0.00979 -0.88348 D28 -2.95590 -0.00021 0.00059 0.00821 0.00879 -2.94711 D29 -3.04811 0.00037 0.00311 0.00975 0.01288 -3.03523 D30 1.11082 0.00039 0.00258 0.01064 0.01324 1.12406 D31 -0.95181 0.00038 0.00278 0.00944 0.01224 -0.93957 D32 -1.03054 -0.00011 0.00086 0.00982 0.01067 -1.01986 D33 3.12840 -0.00009 0.00032 0.01072 0.01104 3.13943 D34 1.06577 -0.00010 0.00052 0.00952 0.01003 1.07580 D35 3.02761 -0.00001 -0.00271 -0.00484 -0.00756 3.02005 D36 -1.17875 0.00000 -0.00275 -0.00473 -0.00748 -1.18623 D37 0.92609 -0.00002 -0.00253 -0.00506 -0.00759 0.91850 D38 -1.13386 0.00000 -0.00217 -0.00449 -0.00666 -1.14053 D39 0.94296 0.00001 -0.00221 -0.00438 -0.00659 0.93637 D40 3.04781 -0.00001 -0.00199 -0.00471 -0.00670 3.04111 D41 0.94673 -0.00001 -0.00230 -0.00473 -0.00703 0.93971 D42 3.02356 0.00000 -0.00233 -0.00462 -0.00695 3.01661 D43 -1.15478 -0.00002 -0.00212 -0.00494 -0.00706 -1.16185 D44 -3.13937 0.00000 -0.00011 0.00273 0.00261 -3.13675 D45 -1.04331 0.00000 -0.00005 0.00323 0.00317 -1.04014 D46 1.04973 0.00001 -0.00023 0.00328 0.00305 1.05278 D47 0.98787 -0.00001 -0.00098 0.00376 0.00278 0.99065 D48 3.08392 0.00000 -0.00091 0.00425 0.00334 3.08726 D49 -1.10623 0.00001 -0.00109 0.00431 0.00322 -1.10301 D50 -1.09309 0.00000 -0.00063 0.00409 0.00346 -1.08963 D51 1.00297 0.00000 -0.00057 0.00459 0.00402 1.00699 D52 3.09600 0.00002 -0.00074 0.00464 0.00390 3.09990 D53 1.25759 0.00001 0.00181 0.01768 0.01949 1.27708 D54 -1.86636 0.00001 0.00194 0.01872 0.02067 -1.84569 D55 -2.89192 0.00002 0.00209 0.01668 0.01877 -2.87316 D56 0.26731 0.00002 0.00222 0.01772 0.01995 0.28726 D57 -0.80683 -0.00001 0.00198 0.01577 0.01775 -0.78909 D58 2.35240 -0.00001 0.00211 0.01681 0.01893 2.37133 D59 -3.12219 -0.00001 0.00019 0.00081 0.00100 -3.12118 D60 0.02470 -0.00002 0.00027 0.00034 0.00061 0.02531 D61 0.00262 -0.00001 0.00006 -0.00018 -0.00012 0.00250 D62 -3.13368 -0.00002 0.00014 -0.00065 -0.00052 -3.13419 D63 3.12241 0.00000 -0.00019 -0.00119 -0.00139 3.12102 D64 -0.02228 0.00001 -0.00020 -0.00139 -0.00160 -0.02388 D65 -0.00213 0.00000 -0.00006 -0.00018 -0.00024 -0.00237 D66 3.13637 0.00001 -0.00007 -0.00038 -0.00045 3.13592 D67 -0.00137 0.00001 -0.00001 0.00039 0.00037 -0.00100 D68 -3.13949 -0.00001 0.00005 -0.00029 -0.00024 -3.13973 D69 3.13499 0.00002 -0.00009 0.00085 0.00076 3.13575 D70 -0.00313 0.00000 -0.00003 0.00018 0.00016 -0.00297 D71 -0.00047 0.00000 -0.00003 -0.00023 -0.00026 -0.00073 D72 -3.13986 -0.00001 0.00002 -0.00051 -0.00049 -3.14035 D73 3.13765 0.00001 -0.00009 0.00044 0.00035 3.13799 D74 -0.00174 0.00001 -0.00004 0.00016 0.00012 -0.00162 D75 0.00095 0.00000 0.00003 -0.00012 -0.00009 0.00086 D76 -3.13884 0.00000 0.00005 0.00002 0.00007 -3.13876 D77 3.14034 0.00000 -0.00003 0.00016 0.00014 3.14048 D78 0.00055 0.00000 -0.00001 0.00030 0.00030 0.00085 D79 0.00039 0.00000 0.00002 0.00033 0.00035 0.00074 D80 -3.13814 0.00000 0.00003 0.00053 0.00056 -3.13759 D81 3.14018 0.00000 0.00000 0.00019 0.00019 3.14037 D82 0.00165 0.00000 0.00001 0.00039 0.00040 0.00204 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.071682 0.001800 NO RMS Displacement 0.017676 0.001200 NO Predicted change in Energy=-5.610138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656582 0.017775 0.760066 2 6 0 0.673818 0.169560 0.752184 3 6 0 1.597355 0.152158 1.955533 4 1 0 2.606786 0.396364 1.591969 5 6 0 1.663923 -1.234143 2.635485 6 1 0 1.966432 -2.009309 1.920593 7 1 0 2.382280 -1.238777 3.463408 8 1 0 0.687389 -1.527629 3.037229 9 14 0 1.252955 1.574821 3.204355 10 6 0 -0.370116 1.329405 4.151843 11 1 0 -0.474903 2.086928 4.937796 12 1 0 -1.231193 1.429986 3.482203 13 1 0 -0.435095 0.344867 4.629324 14 6 0 1.195078 3.222770 2.273901 15 1 0 1.004797 4.055258 2.961385 16 1 0 2.137012 3.433646 1.753700 17 1 0 0.398087 3.214109 1.522025 18 6 0 2.692875 1.611763 4.440944 19 6 0 3.958016 2.096566 4.055539 20 6 0 5.037065 2.110965 4.939836 21 6 0 4.876723 1.637880 6.243850 22 6 0 3.633914 1.153793 6.653220 23 6 0 2.559328 1.143119 5.760877 24 1 0 1.599869 0.764154 6.105674 25 1 0 3.499660 0.785995 7.667624 26 1 0 5.714867 1.648584 6.936078 27 1 0 6.001467 2.493034 4.613842 28 1 0 4.107787 2.476087 3.046155 29 6 0 -1.527968 0.027922 -0.464453 30 1 0 -2.056692 -0.927299 -0.589489 31 1 0 -2.301339 0.805887 -0.401073 32 1 0 -0.941011 0.208696 -1.371787 33 1 0 -1.170631 -0.154276 1.706820 34 1 0 1.151922 0.339970 -0.215246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339053 0.000000 3 C 2.554883 1.516994 0.000000 4 H 3.388947 2.119680 1.100348 0.000000 5 C 3.235620 2.549021 1.545508 2.153246 0.000000 6 H 3.512277 2.789892 2.193029 2.511037 1.097025 7 H 4.256954 3.500426 2.196472 2.495269 1.096136 8 H 3.062678 2.846412 2.195401 3.078085 1.095970 9 Si 3.470630 2.885013 1.924095 2.412759 2.895304 10 C 3.647819 3.740684 3.175001 4.035525 3.606721 11 H 4.665600 4.745019 4.114788 4.852769 4.572168 12 H 3.120023 3.559598 3.458937 4.401300 4.024451 13 H 3.889371 4.036414 3.364097 4.298979 3.297657 14 C 3.999041 3.451004 3.113173 3.232108 4.496068 15 H 4.889505 4.482050 4.073949 4.222461 5.340264 16 H 4.523234 3.714597 3.331686 3.077649 4.773846 17 H 3.451008 3.152453 3.316884 3.580913 4.757003 18 C 5.225755 4.445615 3.083485 3.098591 3.523862 19 C 6.039539 5.040978 3.709916 3.284157 4.286378 20 C 7.366786 6.351646 4.957278 4.478206 5.279950 21 C 7.957015 7.069567 5.599223 5.322967 5.620579 22 C 7.377544 6.674811 5.217194 5.219670 5.072011 23 C 6.051164 5.439666 4.048215 4.235527 4.027555 24 H 5.850143 5.465433 4.195023 4.639254 4.004935 25 H 8.098078 7.495911 6.053801 6.153261 5.724798 26 H 9.022085 8.114199 6.633176 6.307751 6.573839 27 H 8.081343 6.978165 5.651771 5.005158 6.051449 28 H 5.828268 4.730170 3.590595 2.948374 4.461718 29 C 1.502952 2.519550 3.954669 4.632582 4.624997 30 H 2.162122 3.234017 4.581966 5.315907 4.933313 31 H 2.162080 3.253686 4.602256 5.313155 5.394970 32 H 2.159201 2.668419 4.185398 4.626655 4.992564 33 H 1.090959 2.101949 2.795980 3.819067 3.172259 34 H 2.079839 1.092495 2.223953 2.320741 3.296459 6 7 8 9 10 6 H 0.000000 7 H 1.773957 0.000000 8 H 1.764891 1.771360 0.000000 9 Si 3.873381 3.042830 3.158004 0.000000 10 C 4.645960 3.826903 3.243968 1.895342 0.000000 11 H 5.642941 4.625756 4.245951 2.500512 1.096605 12 H 4.948957 4.492196 3.553370 2.503831 1.095439 13 H 4.318182 3.435824 2.702032 2.528406 1.096142 14 C 5.300420 4.767575 4.838048 1.893365 3.092139 15 H 6.227918 5.493295 5.592417 2.504633 3.276866 16 H 5.448183 4.981444 5.325702 2.518172 4.057661 17 H 5.468332 5.247302 4.986343 2.499661 3.325385 18 C 4.471247 3.029459 3.980976 1.898390 3.089534 19 C 5.038115 3.736051 4.986857 2.883416 4.396650 20 C 5.959972 4.522001 5.981552 4.197479 5.519908 21 C 6.361001 4.714686 6.152511 4.730137 5.656940 22 C 5.931565 4.179220 5.380281 4.211995 4.724403 23 C 5.003709 3.314082 4.249154 2.903236 3.347438 24 H 5.034020 3.406680 3.937034 3.032355 2.831573 25 H 6.572129 4.798300 5.890865 5.058725 5.256537 26 H 7.251622 5.612702 7.110899 5.817203 6.699318 27 H 6.618624 5.324324 6.847690 5.037671 6.493423 28 H 5.096181 4.117242 5.265828 2.997894 4.752792 29 C 4.695699 5.685302 4.425983 4.856602 4.934032 30 H 4.863824 6.018925 4.587315 5.622065 5.515204 31 H 5.615098 6.407116 5.118565 5.120877 4.973201 32 H 4.920624 6.043058 5.010582 5.255555 5.665015 33 H 3.650754 4.109126 2.666144 3.332590 2.969894 34 H 3.277857 4.187925 3.779194 3.637134 4.729382 11 12 13 14 15 11 H 0.000000 12 H 1.767003 0.000000 13 H 1.769609 1.768373 0.000000 14 C 3.342949 3.249748 4.060519 0.000000 15 H 3.157537 3.487544 4.315359 1.096302 0.000000 16 H 4.332922 4.283361 4.942217 1.096503 1.768281 17 H 3.701370 3.111261 4.310691 1.095714 1.774088 18 C 3.241521 4.043580 3.380046 3.087849 3.318038 19 C 4.519871 5.263167 4.764148 3.475111 3.708794 20 C 5.512021 6.471436 5.758477 4.806681 4.894255 21 C 5.526963 6.706456 5.700350 5.641532 5.622287 22 C 4.549264 5.813854 4.615989 5.422824 5.381488 23 C 3.282499 4.432008 3.299120 4.283121 4.328312 24 H 2.723664 3.916738 2.548821 4.570682 4.590429 25 H 4.994151 6.349287 4.990808 6.351474 6.249889 26 H 6.519090 7.760463 6.696479 6.681500 6.616270 27 H 6.497171 7.397435 6.785587 5.395295 5.489797 28 H 4.973006 5.457945 5.261777 3.104478 3.482745 29 C 5.876457 4.198804 5.219329 5.012047 5.862653 30 H 6.491417 4.776705 5.611060 5.999673 6.841585 31 H 5.786229 4.076094 5.385193 5.022125 5.726698 32 H 6.599685 5.013678 6.023938 5.190237 6.112167 33 H 3.993274 2.380239 3.054699 4.162043 4.901694 34 H 5.679108 4.531943 5.097893 3.808970 4.890399 16 17 18 19 20 16 H 0.000000 17 H 1.767974 0.000000 18 C 3.293861 4.043966 0.000000 19 C 3.225260 4.510066 1.408599 0.000000 20 C 4.506801 5.866727 2.448127 1.395183 0.000000 21 C 5.558079 6.696142 2.832021 2.417255 1.396414 22 C 5.607472 6.406610 2.447337 2.782411 2.412612 23 C 4.634904 5.189204 1.407013 2.402824 2.783885 24 H 5.133652 5.334454 2.164354 3.396945 3.871356 25 H 6.621281 7.299582 3.426990 3.869734 3.399998 26 H 6.545573 7.747967 3.919118 3.403633 2.158285 27 H 4.898895 6.440276 3.428310 2.155129 1.087345 28 H 2.543877 4.077931 2.166672 1.088726 2.140771 29 C 5.472772 4.219901 6.662356 7.403083 8.754717 30 H 6.488106 5.256965 7.369564 8.179043 9.493464 31 H 5.589913 4.096918 7.002624 7.791455 9.169554 32 H 5.444556 4.381761 6.997254 7.551184 8.899023 33 H 4.880152 3.720355 5.051832 6.073367 7.356575 34 H 3.797102 3.441955 5.066765 5.403647 6.693701 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418341 1.396827 0.000000 24 H 3.394152 2.142187 1.087687 0.000000 25 H 2.156187 1.087343 2.155794 2.459548 0.000000 26 H 1.087097 2.157590 3.404999 4.290105 2.487240 27 H 2.157142 3.399696 3.871211 4.958695 4.301000 28 H 3.393981 3.870909 3.397682 4.310571 4.958246 29 C 9.413468 8.864191 7.530232 7.313820 9.590746 30 H 10.067120 9.443028 8.119200 7.813875 10.098928 31 H 9.816914 9.225580 7.855535 7.586759 9.937598 32 H 9.689506 9.285682 8.000026 7.916882 10.087804 33 H 7.769618 7.018659 5.659612 5.279119 7.630657 34 H 7.568266 7.348362 6.191921 6.350954 8.237139 26 27 28 29 30 26 H 0.000000 27 H 2.487571 0.000000 28 H 4.289401 2.458446 0.000000 29 C 10.481082 9.410540 7.076695 0.000000 30 H 11.120542 10.183676 7.924755 1.098922 0.000000 31 H 10.899701 9.845427 7.466582 1.098794 1.760479 32 H 10.742188 9.446902 7.081641 1.095651 1.774040 33 H 8.832074 8.179121 6.047671 2.208011 2.579865 34 H 8.583378 7.174529 4.892532 2.709482 3.470048 31 32 33 34 31 H 0.000000 32 H 1.774659 0.000000 33 H 2.577523 3.108423 0.000000 34 H 3.489502 2.394826 3.054975 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2910253 0.3012563 0.2980842 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4520946349 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000296 0.001530 0.000173 Rot= 1.000000 -0.000295 -0.000224 -0.000420 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939526823 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255302 -0.002297672 -0.000290578 2 6 -0.000330454 0.002966856 0.000278673 3 6 -0.000305441 0.001568617 0.000339812 4 1 0.000414931 -0.002299257 -0.000370082 5 6 -0.000015197 -0.000003597 -0.000021349 6 1 0.000001505 0.000012257 0.000006748 7 1 -0.000000478 -0.000001573 0.000008022 8 1 -0.000009317 -0.000002050 0.000002252 9 14 -0.000041761 0.000021466 0.000011763 10 6 0.000043076 0.000004501 -0.000013866 11 1 -0.000009099 0.000000554 0.000002348 12 1 -0.000016205 -0.000002736 -0.000000923 13 1 -0.000005051 0.000004901 0.000002922 14 6 0.000011353 -0.000003719 -0.000001084 15 1 -0.000004733 -0.000000547 -0.000000024 16 1 -0.000005483 -0.000006193 -0.000008627 17 1 0.000001868 0.000009883 -0.000002644 18 6 0.000032374 0.000031444 -0.000049824 19 6 -0.000093993 -0.000020858 -0.000014106 20 6 0.000033205 -0.000009070 0.000073750 21 6 0.000046174 0.000015269 -0.000040781 22 6 -0.000067369 -0.000004238 -0.000020435 23 6 0.000044337 -0.000002932 0.000058409 24 1 -0.000007692 -0.000003619 -0.000008187 25 1 0.000004279 0.000003075 0.000003607 26 1 -0.000005734 0.000000130 0.000007936 27 1 -0.000006006 0.000001857 -0.000008053 28 1 0.000017003 -0.000017347 0.000007032 29 6 -0.000023321 -0.000028517 0.000011316 30 1 0.000009408 0.000010870 0.000002795 31 1 0.000007571 0.000003630 -0.000007806 32 1 0.000006643 0.000013888 -0.000000238 33 1 0.000015609 0.000014005 0.000049667 34 1 0.000002698 0.000020720 -0.000008444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966856 RMS 0.000472071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834264 RMS 0.000221208 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.85D-06 DEPred=-5.61D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 8.0527D-01 2.0213D-01 Trust test= 8.64D-01 RLast= 6.74D-02 DXMaxT set to 4.79D-01 ITU= 1 1 0 Eigenvalues --- 0.00050 0.00124 0.00153 0.00252 0.00259 Eigenvalues --- 0.00295 0.00827 0.01221 0.01961 0.02010 Eigenvalues --- 0.02094 0.02136 0.02147 0.02401 0.02503 Eigenvalues --- 0.02644 0.02667 0.02742 0.02813 0.03085 Eigenvalues --- 0.03334 0.03465 0.03594 0.04166 0.04282 Eigenvalues --- 0.05026 0.05207 0.05335 0.05408 0.05468 Eigenvalues --- 0.07061 0.07143 0.08511 0.08932 0.11691 Eigenvalues --- 0.11825 0.12294 0.12689 0.12835 0.13073 Eigenvalues --- 0.14011 0.14213 0.14395 0.14501 0.14784 Eigenvalues --- 0.14926 0.15335 0.15745 0.15988 0.16028 Eigenvalues --- 0.16044 0.16067 0.16247 0.16548 0.16795 Eigenvalues --- 0.17255 0.18360 0.18760 0.19385 0.19533 Eigenvalues --- 0.19824 0.20321 0.21896 0.22047 0.23461 Eigenvalues --- 0.28197 0.32097 0.32168 0.33554 0.33700 Eigenvalues --- 0.33811 0.33869 0.33924 0.33940 0.34020 Eigenvalues --- 0.34075 0.34113 0.34230 0.34407 0.34423 Eigenvalues --- 0.34689 0.34930 0.35096 0.35126 0.35130 Eigenvalues --- 0.35161 0.35175 0.36167 0.36997 0.41426 Eigenvalues --- 0.41580 0.45506 0.45718 0.46599 0.59738 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.62664236D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88663 0.11337 Iteration 1 RMS(Cart)= 0.00794295 RMS(Int)= 0.00002074 Iteration 2 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53044 -0.00001 0.00002 -0.00004 -0.00001 2.53043 R2 2.84017 0.00000 -0.00001 -0.00003 -0.00004 2.84013 R3 2.06161 0.00003 -0.00002 0.00010 0.00009 2.06170 R4 2.86670 0.00002 0.00002 0.00010 0.00013 2.86683 R5 2.06452 0.00001 0.00000 0.00003 0.00003 2.06454 R6 2.07936 -0.00001 0.00000 -0.00002 -0.00002 2.07934 R7 2.92059 -0.00001 -0.00008 0.00002 -0.00005 2.92053 R8 3.63601 0.00002 0.00001 0.00007 0.00008 3.63609 R9 2.07308 -0.00001 0.00000 -0.00003 -0.00003 2.07305 R10 2.07140 0.00001 0.00000 0.00001 0.00000 2.07140 R11 2.07108 0.00001 0.00001 0.00001 0.00002 2.07110 R12 3.58168 -0.00001 -0.00002 -0.00013 -0.00015 3.58153 R13 3.57794 0.00000 -0.00001 0.00008 0.00007 3.57801 R14 3.58744 0.00000 -0.00002 0.00007 0.00005 3.58749 R15 2.07228 0.00000 0.00002 -0.00001 0.00001 2.07229 R16 2.07008 0.00001 -0.00001 0.00000 -0.00001 2.07007 R17 2.07141 0.00000 0.00001 0.00000 0.00000 2.07141 R18 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R19 2.07209 0.00000 0.00002 -0.00002 -0.00001 2.07208 R20 2.07060 0.00000 0.00002 -0.00001 0.00001 2.07061 R21 2.66187 -0.00005 0.00000 -0.00012 -0.00012 2.66175 R22 2.65887 0.00003 -0.00002 0.00009 0.00007 2.65894 R23 2.63651 0.00005 -0.00001 0.00012 0.00011 2.63663 R24 2.05739 -0.00001 0.00000 0.00001 0.00001 2.05740 R25 2.63884 -0.00004 0.00001 -0.00009 -0.00008 2.63876 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00003 -0.00002 0.00009 0.00007 2.63656 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05432 R29 2.63962 -0.00004 0.00002 -0.00012 -0.00009 2.63953 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05543 0.00001 -0.00001 0.00000 -0.00002 2.05541 R32 2.07666 -0.00001 0.00001 -0.00005 -0.00004 2.07662 R33 2.07642 0.00000 0.00000 -0.00001 -0.00001 2.07641 R34 2.07048 0.00001 -0.00001 0.00003 0.00002 2.07050 A1 2.17788 0.00003 -0.00004 0.00024 0.00019 2.17808 A2 2.08418 -0.00005 0.00005 -0.00040 -0.00036 2.08383 A3 2.02075 0.00003 -0.00001 0.00018 0.00017 2.02092 A4 2.21291 -0.00005 -0.00005 -0.00017 -0.00022 2.21269 A5 2.04619 0.00004 -0.00006 0.00020 0.00014 2.04634 A6 2.02395 0.00002 0.00009 -0.00002 0.00007 2.02402 A7 1.86905 0.00002 -0.00002 0.00000 -0.00002 1.86904 A8 1.96655 -0.00022 0.00016 -0.00033 -0.00018 1.96637 A9 1.97948 0.00020 -0.00020 -0.00019 -0.00039 1.97909 A10 1.88065 -0.00063 0.00041 -0.00032 0.00008 1.88074 A11 1.78703 0.00065 -0.00048 0.00096 0.00048 1.78751 A12 1.96642 0.00000 0.00011 -0.00001 0.00010 1.96653 A13 1.93798 -0.00001 0.00005 -0.00009 -0.00004 1.93794 A14 1.94370 0.00000 0.00001 0.00004 0.00005 1.94375 A15 1.94238 0.00000 -0.00009 0.00007 -0.00003 1.94236 A16 1.88442 0.00000 0.00001 0.00001 0.00003 1.88444 A17 1.87063 0.00000 0.00001 0.00003 0.00004 1.87067 A18 1.88171 0.00000 0.00001 -0.00006 -0.00005 1.88166 A19 1.96276 0.00000 0.00005 0.00009 0.00014 1.96290 A20 1.90717 -0.00001 -0.00016 0.00006 -0.00010 1.90707 A21 1.87696 0.00000 0.00001 0.00004 0.00004 1.87700 A22 1.90942 0.00000 0.00009 0.00005 0.00014 1.90956 A23 1.90331 -0.00001 0.00003 -0.00026 -0.00023 1.90309 A24 1.90325 0.00001 -0.00003 0.00002 -0.00001 1.90324 A25 1.92908 0.00001 0.00005 0.00012 0.00017 1.92926 A26 1.93441 0.00001 -0.00005 0.00022 0.00017 1.93458 A27 1.96581 0.00000 -0.00004 -0.00018 -0.00022 1.96560 A28 1.87506 -0.00001 -0.00001 -0.00016 -0.00016 1.87489 A29 1.87820 -0.00001 -0.00001 -0.00001 -0.00002 1.87818 A30 1.87775 -0.00001 0.00006 -0.00001 0.00005 1.87780 A31 1.93699 -0.00001 0.00005 -0.00022 -0.00017 1.93682 A32 1.95441 0.00000 -0.00005 -0.00020 -0.00025 1.95415 A33 1.93111 0.00001 0.00008 0.00023 0.00031 1.93142 A34 1.87608 0.00001 -0.00005 0.00005 0.00000 1.87609 A35 1.88606 -0.00001 -0.00003 -0.00002 -0.00005 1.88601 A36 1.87634 -0.00001 0.00000 0.00017 0.00017 1.87651 A37 2.10565 0.00003 0.00003 0.00001 0.00004 2.10569 A38 2.13247 -0.00001 -0.00002 0.00008 0.00005 2.13252 A39 2.04492 -0.00001 -0.00001 -0.00008 -0.00008 2.04484 A40 2.12325 0.00001 0.00000 0.00006 0.00006 2.12331 A41 2.09117 0.00001 -0.00001 0.00018 0.00017 2.09133 A42 2.06876 -0.00002 0.00001 -0.00024 -0.00023 2.06853 A43 2.09391 0.00000 0.00001 0.00000 0.00000 2.09391 A44 2.09389 -0.00001 0.00001 -0.00012 -0.00011 2.09379 A45 2.09538 0.00001 -0.00002 0.00012 0.00010 2.09548 A46 2.08729 -0.00001 -0.00001 -0.00006 -0.00006 2.08723 A47 2.09759 0.00001 -0.00001 0.00011 0.00009 2.09769 A48 2.09829 0.00000 0.00002 -0.00005 -0.00003 2.09826 A49 2.09497 0.00000 0.00000 0.00004 0.00003 2.09500 A50 2.09565 -0.00001 0.00001 -0.00009 -0.00008 2.09558 A51 2.09256 0.00000 -0.00001 0.00005 0.00004 2.09260 A52 2.12203 0.00001 0.00001 0.00004 0.00005 2.12207 A53 2.09111 -0.00002 -0.00001 -0.00011 -0.00012 2.09100 A54 2.07004 0.00000 0.00000 0.00007 0.00007 2.07011 A55 1.94527 0.00000 0.00003 0.00002 0.00005 1.94532 A56 1.94535 0.00000 -0.00002 0.00000 -0.00001 1.94534 A57 1.94467 -0.00001 0.00002 -0.00008 -0.00006 1.94460 A58 1.85809 0.00000 -0.00002 0.00009 0.00006 1.85816 A59 1.88277 0.00001 -0.00002 0.00009 0.00007 1.88285 A60 1.88389 -0.00001 0.00001 -0.00012 -0.00011 1.88378 D1 -3.12932 0.00046 -0.00049 0.00029 -0.00020 -3.12952 D2 0.03049 -0.00047 0.00037 -0.00024 0.00013 0.03062 D3 -0.01827 0.00047 -0.00099 0.00105 0.00006 -0.01821 D4 3.14154 -0.00046 -0.00012 0.00052 0.00039 -3.14125 D5 2.07190 0.00000 -0.00026 -0.00044 -0.00070 2.07120 D6 -2.13797 0.00001 -0.00028 -0.00031 -0.00059 -2.13856 D7 -0.03230 0.00000 -0.00027 -0.00051 -0.00078 -0.03308 D8 -1.04015 -0.00001 0.00022 -0.00116 -0.00094 -1.04109 D9 1.03317 0.00000 0.00020 -0.00103 -0.00083 1.03233 D10 3.13884 -0.00001 0.00021 -0.00124 -0.00102 3.13782 D11 -3.05433 -0.00183 0.00000 0.00000 0.00000 -3.05433 D12 1.16404 -0.00095 -0.00057 0.00058 0.00001 1.16405 D13 -1.09617 -0.00094 -0.00069 0.00106 0.00037 -1.09580 D14 0.06925 -0.00092 -0.00086 0.00052 -0.00033 0.06892 D15 -1.99557 -0.00003 -0.00143 0.00111 -0.00032 -1.99589 D16 2.02741 -0.00002 -0.00155 0.00158 0.00004 2.02744 D17 0.98052 -0.00020 0.00015 0.00002 0.00017 0.98069 D18 3.08116 -0.00020 0.00021 0.00000 0.00021 3.08137 D19 -1.10182 -0.00019 0.00016 0.00000 0.00016 -1.10166 D20 -1.07749 0.00031 -0.00017 0.00041 0.00024 -1.07725 D21 1.02316 0.00031 -0.00011 0.00039 0.00028 1.02344 D22 3.12336 0.00031 -0.00016 0.00039 0.00023 3.12359 D23 -3.03577 -0.00010 0.00011 -0.00055 -0.00044 -3.03621 D24 -0.93512 -0.00011 0.00017 -0.00057 -0.00040 -0.93552 D25 1.16508 -0.00010 0.00012 -0.00057 -0.00045 1.16463 D26 1.24041 -0.00021 -0.00107 -0.00064 -0.00171 1.23870 D27 -0.88348 -0.00021 -0.00111 -0.00081 -0.00192 -0.88540 D28 -2.94711 -0.00022 -0.00100 -0.00088 -0.00188 -2.94899 D29 -3.03523 0.00029 -0.00146 -0.00017 -0.00163 -3.03686 D30 1.12406 0.00029 -0.00150 -0.00033 -0.00183 1.12223 D31 -0.93957 0.00028 -0.00139 -0.00040 -0.00179 -0.94136 D32 -1.01986 -0.00008 -0.00121 0.00000 -0.00121 -1.02108 D33 3.13943 -0.00009 -0.00125 -0.00016 -0.00142 3.13802 D34 1.07580 -0.00009 -0.00114 -0.00024 -0.00138 1.07442 D35 3.02005 0.00000 0.00086 0.00011 0.00097 3.02102 D36 -1.18623 0.00000 0.00085 0.00013 0.00098 -1.18525 D37 0.91850 0.00000 0.00086 0.00016 0.00102 0.91952 D38 -1.14053 0.00000 0.00076 0.00028 0.00104 -1.13949 D39 0.93637 0.00000 0.00075 0.00030 0.00105 0.93742 D40 3.04111 0.00000 0.00076 0.00033 0.00109 3.04219 D41 0.93971 0.00000 0.00080 0.00018 0.00098 0.94068 D42 3.01661 0.00001 0.00079 0.00020 0.00099 3.01760 D43 -1.16185 0.00000 0.00080 0.00023 0.00103 -1.16082 D44 -3.13675 0.00000 -0.00030 0.00017 -0.00013 -3.13688 D45 -1.04014 0.00000 -0.00036 -0.00005 -0.00041 -1.04055 D46 1.05278 0.00000 -0.00035 0.00019 -0.00015 1.05262 D47 0.99065 0.00000 -0.00032 -0.00002 -0.00033 0.99032 D48 3.08726 0.00000 -0.00038 -0.00024 -0.00062 3.08665 D49 -1.10301 0.00000 -0.00036 0.00001 -0.00036 -1.10337 D50 -1.08963 0.00000 -0.00039 0.00026 -0.00013 -1.08976 D51 1.00699 0.00001 -0.00046 0.00004 -0.00042 1.00657 D52 3.09990 0.00001 -0.00044 0.00028 -0.00016 3.09974 D53 1.27708 -0.00001 -0.00221 -0.00947 -0.01168 1.26540 D54 -1.84569 -0.00001 -0.00234 -0.01023 -0.01258 -1.85827 D55 -2.87316 -0.00001 -0.00213 -0.00949 -0.01161 -2.88477 D56 0.28726 -0.00001 -0.00226 -0.01025 -0.01251 0.27475 D57 -0.78909 -0.00001 -0.00201 -0.00957 -0.01158 -0.80067 D58 2.37133 0.00000 -0.00215 -0.01033 -0.01248 2.35885 D59 -3.12118 0.00000 -0.00011 -0.00112 -0.00124 -3.12242 D60 0.02531 -0.00001 -0.00007 -0.00146 -0.00152 0.02378 D61 0.00250 0.00000 0.00001 -0.00040 -0.00038 0.00212 D62 -3.13419 -0.00001 0.00006 -0.00073 -0.00067 -3.13486 D63 3.12102 0.00000 0.00016 0.00107 0.00122 3.12225 D64 -0.02388 0.00000 0.00018 0.00129 0.00147 -0.02241 D65 -0.00237 0.00000 0.00003 0.00033 0.00036 -0.00201 D66 3.13592 0.00000 0.00005 0.00055 0.00060 3.13652 D67 -0.00100 0.00000 -0.00004 0.00018 0.00014 -0.00087 D68 -3.13973 0.00000 0.00003 -0.00002 0.00001 -3.13972 D69 3.13575 0.00001 -0.00009 0.00051 0.00042 3.13618 D70 -0.00297 0.00001 -0.00002 0.00031 0.00030 -0.00268 D71 -0.00073 0.00000 0.00003 0.00012 0.00015 -0.00058 D72 -3.14035 0.00000 0.00006 -0.00003 0.00002 -3.14032 D73 3.13799 0.00000 -0.00004 0.00032 0.00028 3.13827 D74 -0.00162 0.00000 -0.00001 0.00017 0.00015 -0.00147 D75 0.00086 0.00000 0.00001 -0.00018 -0.00017 0.00069 D76 -3.13876 0.00000 -0.00001 -0.00028 -0.00029 -3.13905 D77 3.14048 0.00000 -0.00002 -0.00003 -0.00005 3.14043 D78 0.00085 0.00000 -0.00003 -0.00013 -0.00016 0.00069 D79 0.00074 0.00000 -0.00004 -0.00005 -0.00009 0.00065 D80 -3.13759 0.00000 -0.00006 -0.00026 -0.00033 -3.13791 D81 3.14037 0.00000 -0.00002 0.00005 0.00003 3.14039 D82 0.00204 0.00000 -0.00004 -0.00017 -0.00022 0.00183 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.039237 0.001800 NO RMS Displacement 0.007942 0.001200 NO Predicted change in Energy=-4.054000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656184 0.017510 0.760491 2 6 0 0.673874 0.172086 0.750604 3 6 0 1.599263 0.154593 1.952613 4 1 0 2.607634 0.401486 1.587956 5 6 0 1.669530 -1.232770 2.629957 6 1 0 1.972703 -2.005983 1.913255 7 1 0 2.388914 -1.237474 3.456989 8 1 0 0.694095 -1.528950 3.032417 9 14 0 1.252796 1.574364 3.204217 10 6 0 -0.369830 1.325025 4.151286 11 1 0 -0.476217 2.081461 4.938073 12 1 0 -1.231148 1.424694 3.481827 13 1 0 -0.432820 0.339834 4.627693 14 6 0 1.192967 3.224017 2.276834 15 1 0 1.001357 4.054836 2.965979 16 1 0 2.134970 3.437037 1.757640 17 1 0 0.396304 3.216006 1.524597 18 6 0 2.692474 1.610838 4.441142 19 6 0 3.960732 2.085009 4.052997 20 6 0 5.039209 2.100130 4.938073 21 6 0 4.875111 1.638345 6.245623 22 6 0 3.629167 1.164595 6.657676 23 6 0 2.555280 1.153154 5.764580 24 1 0 1.593442 0.782125 6.111349 25 1 0 3.492072 0.805385 7.674776 26 1 0 5.712704 1.649634 6.938509 27 1 0 6.006058 2.473894 4.609717 28 1 0 4.113837 2.455324 3.040692 29 6 0 -1.529919 0.028042 -0.462325 30 1 0 -2.056343 -0.928273 -0.588518 31 1 0 -2.305165 0.803865 -0.395780 32 1 0 -0.945128 0.212484 -1.370332 33 1 0 -1.167955 -0.157097 1.708064 34 1 0 1.150089 0.345405 -0.217257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339047 0.000000 3 C 2.554798 1.517061 0.000000 4 H 3.388901 2.119719 1.100337 0.000000 5 C 3.235283 2.548905 1.545480 2.153276 0.000000 6 H 3.512042 2.789749 2.192965 2.510948 1.097011 7 H 4.256608 3.500391 2.196485 2.495458 1.096137 8 H 3.062097 2.846155 2.195364 3.078097 1.095979 9 Si 3.469841 2.884744 1.924137 2.413199 2.895418 10 C 3.645420 3.739415 3.175123 4.035949 3.607734 11 H 4.663098 4.743767 4.115023 4.853426 4.573375 12 H 3.117117 3.557768 3.458740 4.401131 4.025137 13 H 3.887035 4.035434 3.364481 4.299787 3.299078 14 C 4.000043 3.451539 3.113127 3.231489 4.496083 15 H 4.889951 4.482285 4.073856 4.222090 5.340238 16 H 4.525264 3.716023 3.331582 3.076813 4.773329 17 H 3.452820 3.153024 3.317011 3.579877 4.757577 18 C 5.224882 4.445764 3.083591 3.100064 3.523196 19 C 6.035815 5.036716 3.703330 3.277431 4.275782 20 C 7.363899 6.348890 4.952910 4.474510 5.271656 21 C 7.956696 7.070752 5.600235 5.325893 5.620684 22 C 7.379487 6.679246 5.222857 5.227612 5.080360 23 C 6.053437 5.444459 4.054897 4.244047 4.037703 24 H 5.854668 5.473146 4.205819 4.651296 4.023143 25 H 8.101612 7.502497 6.062129 6.163987 5.738112 26 H 9.021888 8.115609 6.634358 6.310923 6.574125 27 H 8.076870 6.973037 5.644395 4.997519 6.038566 28 H 5.821972 4.721337 3.577759 2.932122 4.443577 29 C 1.502931 2.519653 3.954709 4.632759 4.624752 30 H 2.162122 3.233902 4.581855 5.315823 4.932893 31 H 2.162048 3.253923 4.602289 5.313446 5.394550 32 H 2.159145 2.668552 4.185599 4.627019 4.992746 33 H 1.091005 2.101767 2.795434 3.818575 3.171479 34 H 2.079935 1.092509 2.224073 2.320857 3.296526 6 7 8 9 10 6 H 0.000000 7 H 1.773965 0.000000 8 H 1.764915 1.771336 0.000000 9 Si 3.873465 3.043204 3.157882 0.000000 10 C 4.646704 3.828723 3.244838 1.895264 0.000000 11 H 5.643929 4.627949 4.246907 2.500578 1.096608 12 H 4.949204 4.493618 3.554228 2.503886 1.095434 13 H 4.319442 3.438115 2.703183 2.528171 1.096144 14 C 5.300290 4.767384 4.838437 1.893403 3.092261 15 H 6.227782 5.493173 5.592628 2.504540 3.276733 16 H 5.447661 4.980294 5.325618 2.518009 4.057605 17 H 5.468570 5.247677 4.987665 2.499938 3.325998 18 C 4.470981 3.028792 3.979484 1.898417 3.089241 19 C 5.026626 3.723537 4.977269 2.883419 4.397841 20 C 5.950895 4.511904 5.973422 4.197573 5.520646 21 C 6.361958 4.714657 6.151207 4.730266 5.656309 22 C 5.941882 4.189578 5.386310 4.212058 4.722257 23 C 5.015201 3.326824 4.257042 2.903333 3.344925 24 H 5.053847 3.428874 3.953443 3.032342 2.826840 25 H 6.588428 4.814557 5.901634 5.058813 5.253503 26 H 7.252883 5.612838 7.109668 5.817335 6.698597 27 H 6.603647 5.309120 6.835758 5.037667 6.494768 28 H 5.075316 4.097001 5.250633 2.998065 4.755446 29 C 4.695636 5.685051 4.425345 4.855733 4.930859 30 H 4.863491 6.018475 4.586599 5.621247 5.512478 31 H 5.614895 6.406658 5.117628 5.119837 4.969199 32 H 4.921106 6.043280 5.010373 5.254719 5.661888 33 H 3.650235 4.108195 2.665167 3.331135 2.966988 34 H 3.277927 4.188111 3.779090 3.636945 4.727999 11 12 13 14 15 11 H 0.000000 12 H 1.766895 0.000000 13 H 1.769600 1.768405 0.000000 14 C 3.342724 3.250524 4.060571 0.000000 15 H 3.156991 3.488241 4.315020 1.096310 0.000000 16 H 4.332556 4.284052 4.942006 1.096499 1.768286 17 H 3.701392 3.112579 4.311498 1.095718 1.774065 18 C 3.241763 4.043481 3.379011 3.087895 3.317998 19 C 4.524366 5.264776 4.762270 3.480318 3.717490 20 C 5.515458 6.472576 5.756569 4.810290 4.900438 21 C 5.526550 6.706013 5.698944 5.641261 5.621519 22 C 4.544431 5.811740 4.615279 5.419231 5.374710 23 C 3.276406 4.429642 3.298900 4.278872 4.320487 24 H 2.710782 3.912236 2.550019 4.563630 4.577615 25 H 4.986504 6.346114 4.990614 6.346136 6.239821 26 H 6.518509 7.759918 6.694992 6.681161 6.615345 27 H 6.502438 7.399331 6.783339 5.401006 5.499844 28 H 4.980806 5.461288 5.259845 3.115421 3.500222 29 C 5.872914 4.194787 5.216237 5.013119 5.863079 30 H 6.488336 4.773375 5.608278 6.000814 6.842174 31 H 5.781635 4.071214 5.381104 5.023637 5.727418 32 H 6.596130 5.009462 6.021211 5.190626 6.111960 33 H 3.990314 2.377455 3.051491 4.162858 4.901902 34 H 5.677693 4.529722 5.096977 3.809033 4.890295 16 17 18 19 20 16 H 0.000000 17 H 1.768085 0.000000 18 C 3.293478 4.044155 0.000000 19 C 3.229559 4.514101 1.408536 0.000000 20 C 4.509666 5.869717 2.448166 1.395243 0.000000 21 C 5.557487 6.696030 2.832105 2.417273 1.396374 22 C 5.604192 6.403764 2.447356 2.782346 2.412566 23 C 4.631237 5.185942 1.407049 2.402742 2.783843 24 H 5.128020 5.328715 2.164307 3.396819 3.871307 25 H 6.616632 7.295175 3.427025 3.869672 3.399932 26 H 6.544952 7.747779 3.919201 3.403695 2.158306 27 H 4.903806 6.445001 3.428283 2.155116 1.087342 28 H 2.554584 4.086225 2.166724 1.088731 2.140685 29 C 5.475482 4.221529 6.661669 7.400439 8.752788 30 H 6.490569 5.258876 7.368569 8.174883 9.490063 31 H 5.593354 4.099293 7.001672 7.790662 9.168976 32 H 5.446921 4.381917 6.997197 7.548927 8.897835 33 H 4.881554 3.722686 5.049576 6.068705 7.352341 34 H 3.798473 3.441307 5.067637 5.400093 6.691917 21 22 23 24 25 21 C 0.000000 22 C 1.395207 0.000000 23 C 2.418353 1.396777 0.000000 24 H 3.394185 2.142179 1.087677 0.000000 25 H 2.156176 1.087345 2.155776 2.459602 0.000000 26 H 1.087097 2.157604 3.404986 4.290114 2.487177 27 H 2.157167 3.399707 3.871167 4.958644 4.301003 28 H 3.393903 3.870848 3.397693 4.310559 4.958188 29 C 9.413504 8.865796 7.531870 7.316913 9.593595 30 H 10.066681 9.445234 8.121653 7.818862 10.103094 31 H 9.816362 9.224839 7.854678 7.585666 9.936892 32 H 9.690770 9.288681 8.002792 7.921134 10.092286 33 H 7.767348 7.018398 5.659907 5.281701 7.631767 34 H 7.570753 7.354020 6.197531 6.359130 8.245038 26 27 28 29 30 26 H 0.000000 27 H 2.487716 0.000000 28 H 4.289346 2.458187 0.000000 29 C 10.481292 9.407377 7.072115 0.000000 30 H 11.120244 10.178344 7.917766 1.098901 0.000000 31 H 10.899236 9.844817 7.465939 1.098788 1.760500 32 H 10.743787 9.444254 7.076764 1.095662 1.774079 33 H 8.829795 8.173626 6.041355 2.208140 2.580356 34 H 8.586236 7.170117 4.883625 2.709838 3.470057 31 32 33 34 31 H 0.000000 32 H 1.774594 0.000000 33 H 2.577374 3.108499 0.000000 34 H 3.490105 2.395241 3.054946 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2913840 0.3011462 0.2982082 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4669449875 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000407 -0.000264 -0.000199 Rot= 1.000000 0.000077 0.000083 0.000108 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939527076 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251911 -0.002292846 -0.000236994 2 6 -0.000308627 0.002998638 0.000277406 3 6 -0.000365464 0.001568886 0.000327850 4 1 0.000423229 -0.002289025 -0.000362521 5 6 -0.000012058 -0.000005047 0.000004349 6 1 0.000000625 0.000001432 0.000003329 7 1 0.000000033 0.000000395 0.000005795 8 1 -0.000005092 0.000000268 0.000002096 9 14 -0.000000064 0.000010523 -0.000011267 10 6 0.000017817 -0.000000465 -0.000011618 11 1 -0.000002975 0.000004116 0.000002643 12 1 -0.000004965 0.000003118 -0.000000327 13 1 -0.000007523 0.000001522 0.000005408 14 6 0.000004609 -0.000007213 0.000011671 15 1 0.000001570 0.000000050 -0.000003921 16 1 0.000003140 -0.000001332 -0.000002650 17 1 0.000001886 0.000002178 -0.000005506 18 6 0.000006075 -0.000002145 -0.000006676 19 6 -0.000015161 -0.000006761 -0.000004340 20 6 0.000005214 -0.000006960 0.000014443 21 6 0.000006382 0.000002646 -0.000009818 22 6 -0.000011674 0.000001520 -0.000000420 23 6 0.000006953 -0.000000800 0.000011888 24 1 -0.000000671 0.000004406 -0.000001085 25 1 -0.000001302 0.000001853 0.000000934 26 1 -0.000002779 0.000001449 0.000002585 27 1 -0.000001485 0.000000338 -0.000000573 28 1 -0.000001817 0.000007775 -0.000002608 29 6 -0.000000326 -0.000004720 -0.000000988 30 1 0.000002599 0.000002338 -0.000000003 31 1 0.000002181 0.000000821 -0.000002085 32 1 0.000003512 -0.000001136 0.000000459 33 1 0.000006492 -0.000002740 -0.000003837 34 1 -0.000002241 0.000006915 -0.000003623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998638 RMS 0.000472750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841573 RMS 0.000221739 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-07 DEPred=-4.05D-07 R= 6.25D-01 Trust test= 6.25D-01 RLast= 3.04D-02 DXMaxT set to 4.79D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00067 0.00124 0.00160 0.00251 0.00260 Eigenvalues --- 0.00294 0.00883 0.01220 0.01951 0.02020 Eigenvalues --- 0.02100 0.02136 0.02152 0.02410 0.02502 Eigenvalues --- 0.02626 0.02645 0.02744 0.02813 0.03084 Eigenvalues --- 0.03366 0.03473 0.03596 0.04164 0.04289 Eigenvalues --- 0.05022 0.05207 0.05335 0.05412 0.05468 Eigenvalues --- 0.07040 0.07138 0.08540 0.08968 0.11692 Eigenvalues --- 0.11811 0.12451 0.12650 0.12816 0.13124 Eigenvalues --- 0.13831 0.14243 0.14387 0.14489 0.14785 Eigenvalues --- 0.14950 0.15122 0.15750 0.15988 0.16029 Eigenvalues --- 0.16041 0.16069 0.16227 0.16565 0.16793 Eigenvalues --- 0.17257 0.18284 0.18760 0.19419 0.19529 Eigenvalues --- 0.19824 0.20354 0.21895 0.22043 0.23441 Eigenvalues --- 0.28202 0.32086 0.32183 0.33488 0.33687 Eigenvalues --- 0.33811 0.33834 0.33914 0.33933 0.34019 Eigenvalues --- 0.34073 0.34117 0.34214 0.34341 0.34424 Eigenvalues --- 0.34688 0.34951 0.35093 0.35125 0.35129 Eigenvalues --- 0.35163 0.35173 0.35986 0.36712 0.41425 Eigenvalues --- 0.41554 0.45504 0.45715 0.46590 0.59740 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.84555876D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69475 0.27602 0.02924 Iteration 1 RMS(Cart)= 0.00255860 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53043 0.00000 0.00001 0.00000 0.00001 2.53044 R2 2.84013 0.00000 0.00001 -0.00001 0.00000 2.84013 R3 2.06170 -0.00001 -0.00003 0.00003 0.00000 2.06170 R4 2.86683 0.00001 -0.00003 0.00006 0.00002 2.86686 R5 2.06454 0.00000 -0.00001 0.00002 0.00001 2.06455 R6 2.07934 -0.00001 0.00001 -0.00001 -0.00001 2.07933 R7 2.92053 0.00000 0.00000 -0.00003 -0.00003 2.92050 R8 3.63609 0.00000 -0.00002 0.00004 0.00002 3.63611 R9 2.07305 0.00000 0.00001 -0.00002 -0.00001 2.07304 R10 2.07140 0.00000 0.00000 0.00001 0.00001 2.07141 R11 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 R12 3.58153 0.00000 0.00004 -0.00005 -0.00001 3.58152 R13 3.57801 -0.00001 -0.00003 -0.00001 -0.00003 3.57798 R14 3.58749 0.00000 -0.00002 0.00001 -0.00001 3.58748 R15 2.07229 0.00000 0.00000 0.00001 0.00001 2.07230 R16 2.07007 0.00000 0.00000 0.00002 0.00002 2.07009 R17 2.07141 0.00000 0.00000 0.00000 0.00000 2.07142 R18 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R19 2.07208 0.00000 0.00001 0.00000 0.00000 2.07208 R20 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 R21 2.66175 -0.00001 0.00004 -0.00007 -0.00004 2.66171 R22 2.65894 0.00001 -0.00003 0.00005 0.00003 2.65897 R23 2.63663 0.00001 -0.00004 0.00007 0.00003 2.63666 R24 2.05740 0.00001 0.00000 0.00000 0.00000 2.05740 R25 2.63876 -0.00001 0.00003 -0.00006 -0.00003 2.63873 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63656 0.00001 -0.00003 0.00005 0.00002 2.63658 R28 2.05432 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63953 -0.00001 0.00003 -0.00006 -0.00002 2.63950 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05541 0.00000 0.00000 0.00001 0.00001 2.05542 R32 2.07662 0.00000 0.00001 -0.00002 -0.00001 2.07661 R33 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R34 2.07050 0.00000 -0.00001 0.00001 0.00000 2.07050 A1 2.17808 -0.00001 -0.00007 0.00003 -0.00004 2.17803 A2 2.08383 0.00000 0.00012 -0.00012 0.00000 2.08383 A3 2.02092 0.00001 -0.00005 0.00010 0.00004 2.02096 A4 2.21269 0.00001 0.00006 -0.00003 0.00002 2.21271 A5 2.04634 0.00001 -0.00006 0.00001 -0.00004 2.04629 A6 2.02402 0.00000 0.00000 0.00001 0.00001 2.02404 A7 1.86904 0.00001 0.00000 0.00002 0.00002 1.86906 A8 1.96637 -0.00021 0.00009 -0.00003 0.00006 1.96644 A9 1.97909 0.00024 0.00007 -0.00008 -0.00001 1.97908 A10 1.88074 -0.00062 0.00008 0.00011 0.00019 1.88093 A11 1.78751 0.00063 -0.00027 0.00001 -0.00026 1.78725 A12 1.96653 -0.00003 0.00000 -0.00002 -0.00002 1.96651 A13 1.93794 0.00000 0.00003 -0.00002 0.00001 1.93795 A14 1.94375 0.00000 -0.00001 0.00004 0.00002 1.94377 A15 1.94236 0.00000 -0.00002 -0.00001 -0.00003 1.94233 A16 1.88444 0.00000 0.00000 0.00000 -0.00001 1.88444 A17 1.87067 0.00000 -0.00001 0.00002 0.00001 1.87068 A18 1.88166 0.00000 0.00002 -0.00002 0.00000 1.88166 A19 1.96290 0.00000 -0.00003 0.00005 0.00002 1.96292 A20 1.90707 0.00001 -0.00001 0.00007 0.00006 1.90713 A21 1.87700 -0.00001 -0.00001 -0.00007 -0.00008 1.87693 A22 1.90956 0.00000 -0.00002 0.00002 0.00000 1.90956 A23 1.90309 0.00001 0.00008 -0.00003 0.00005 1.90314 A24 1.90324 0.00000 -0.00001 -0.00005 -0.00006 1.90318 A25 1.92926 0.00000 -0.00004 -0.00002 -0.00006 1.92920 A26 1.93458 0.00000 -0.00007 0.00009 0.00003 1.93461 A27 1.96560 0.00001 0.00006 0.00004 0.00010 1.96570 A28 1.87489 0.00000 0.00005 -0.00003 0.00002 1.87491 A29 1.87818 -0.00001 0.00000 -0.00004 -0.00004 1.87815 A30 1.87780 -0.00001 0.00000 -0.00005 -0.00005 1.87775 A31 1.93682 0.00000 0.00007 -0.00004 0.00003 1.93685 A32 1.95415 0.00000 0.00006 0.00000 0.00006 1.95422 A33 1.93142 0.00000 -0.00007 0.00005 -0.00002 1.93140 A34 1.87609 0.00000 -0.00001 0.00004 0.00002 1.87611 A35 1.88601 0.00000 0.00001 -0.00002 -0.00001 1.88599 A36 1.87651 0.00000 -0.00005 -0.00003 -0.00008 1.87643 A37 2.10569 -0.00002 0.00000 -0.00002 -0.00002 2.10567 A38 2.13252 0.00002 -0.00002 0.00004 0.00001 2.13253 A39 2.04484 0.00000 0.00002 -0.00002 0.00000 2.04484 A40 2.12331 0.00000 -0.00002 0.00001 0.00000 2.12331 A41 2.09133 0.00000 -0.00005 0.00003 -0.00002 2.09131 A42 2.06853 0.00000 0.00007 -0.00005 0.00003 2.06856 A43 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A44 2.09379 0.00000 0.00003 -0.00005 -0.00002 2.09377 A45 2.09548 0.00000 -0.00004 0.00005 0.00001 2.09549 A46 2.08723 0.00000 0.00002 -0.00002 0.00000 2.08723 A47 2.09769 0.00000 -0.00003 0.00005 0.00002 2.09770 A48 2.09826 0.00000 0.00001 -0.00003 -0.00001 2.09825 A49 2.09500 0.00000 -0.00001 0.00001 0.00000 2.09500 A50 2.09558 0.00000 0.00003 -0.00003 -0.00001 2.09557 A51 2.09260 0.00000 -0.00001 0.00002 0.00001 2.09261 A52 2.12207 0.00000 -0.00001 0.00001 0.00000 2.12207 A53 2.09100 0.00000 0.00003 -0.00003 0.00000 2.09100 A54 2.07011 0.00000 -0.00002 0.00002 0.00000 2.07011 A55 1.94532 0.00000 -0.00001 0.00003 0.00002 1.94534 A56 1.94534 0.00000 0.00000 0.00000 0.00000 1.94534 A57 1.94460 0.00000 0.00002 -0.00006 -0.00003 1.94457 A58 1.85816 0.00000 -0.00003 0.00004 0.00001 1.85817 A59 1.88285 0.00000 -0.00003 0.00003 0.00001 1.88285 A60 1.88378 0.00000 0.00004 -0.00004 0.00000 1.88378 D1 -3.12952 0.00047 -0.00006 -0.00023 -0.00030 -3.12982 D2 0.03062 -0.00047 0.00006 0.00016 0.00022 0.03084 D3 -0.01821 0.00047 -0.00027 -0.00013 -0.00041 -0.01862 D4 -3.14125 -0.00047 -0.00015 0.00026 0.00011 -3.14114 D5 2.07120 0.00000 0.00015 -0.00021 -0.00006 2.07114 D6 -2.13856 0.00000 0.00011 -0.00014 -0.00003 -2.13859 D7 -0.03308 0.00000 0.00017 -0.00023 -0.00006 -0.03314 D8 -1.04109 0.00000 0.00034 -0.00030 0.00005 -1.04105 D9 1.03233 0.00000 0.00031 -0.00023 0.00007 1.03241 D10 3.13782 0.00000 0.00037 -0.00032 0.00004 3.13786 D11 -3.05433 -0.00184 0.00000 0.00000 0.00000 -3.05433 D12 1.16405 -0.00096 -0.00015 -0.00013 -0.00028 1.16377 D13 -1.09580 -0.00095 -0.00029 -0.00001 -0.00030 -1.09611 D14 0.06892 -0.00091 -0.00012 -0.00039 -0.00051 0.06841 D15 -1.99589 -0.00004 -0.00027 -0.00052 -0.00079 -1.99668 D16 2.02744 -0.00002 -0.00041 -0.00040 -0.00081 2.02663 D17 0.98069 -0.00021 -0.00001 0.00057 0.00056 0.98124 D18 3.08137 -0.00021 -0.00001 0.00058 0.00057 3.08194 D19 -1.10166 -0.00021 -0.00001 0.00057 0.00056 -1.10110 D20 -1.07725 0.00030 -0.00012 0.00049 0.00038 -1.07687 D21 1.02344 0.00030 -0.00011 0.00050 0.00039 1.02382 D22 3.12359 0.00030 -0.00011 0.00049 0.00038 3.12397 D23 -3.03621 -0.00009 0.00016 0.00042 0.00059 -3.03562 D24 -0.93552 -0.00009 0.00017 0.00043 0.00060 -0.93492 D25 1.16463 -0.00009 0.00017 0.00042 0.00059 1.16522 D26 1.23870 -0.00019 0.00025 0.00021 0.00046 1.23916 D27 -0.88540 -0.00020 0.00030 0.00010 0.00040 -0.88499 D28 -2.94899 -0.00019 0.00032 0.00016 0.00048 -2.94851 D29 -3.03686 0.00029 0.00012 0.00021 0.00033 -3.03653 D30 1.12223 0.00029 0.00017 0.00010 0.00027 1.12250 D31 -0.94136 0.00029 0.00019 0.00016 0.00035 -0.94102 D32 -1.02108 -0.00009 0.00006 0.00033 0.00039 -1.02068 D33 3.13802 -0.00009 0.00011 0.00023 0.00034 3.13835 D34 1.07442 -0.00009 0.00013 0.00029 0.00041 1.07483 D35 3.02102 0.00000 -0.00007 -0.00008 -0.00015 3.02087 D36 -1.18525 -0.00001 -0.00008 -0.00007 -0.00015 -1.18540 D37 0.91952 0.00000 -0.00009 -0.00004 -0.00013 0.91939 D38 -1.13949 0.00000 -0.00012 0.00006 -0.00006 -1.13955 D39 0.93742 0.00000 -0.00013 0.00007 -0.00006 0.93737 D40 3.04219 0.00000 -0.00014 0.00010 -0.00004 3.04215 D41 0.94068 0.00000 -0.00009 0.00000 -0.00010 0.94058 D42 3.01760 0.00000 -0.00010 0.00000 -0.00010 3.01750 D43 -1.16082 0.00000 -0.00011 0.00003 -0.00008 -1.16090 D44 -3.13688 0.00000 -0.00004 0.00046 0.00042 -3.13645 D45 -1.04055 0.00000 0.00003 0.00048 0.00051 -1.04003 D46 1.05262 0.00000 -0.00004 0.00048 0.00044 1.05306 D47 0.99032 0.00000 0.00002 0.00034 0.00036 0.99068 D48 3.08665 0.00000 0.00009 0.00036 0.00045 3.08710 D49 -1.10337 0.00000 0.00002 0.00036 0.00038 -1.10299 D50 -1.08976 0.00000 -0.00006 0.00039 0.00033 -1.08943 D51 1.00657 0.00000 0.00001 0.00041 0.00042 1.00699 D52 3.09974 0.00000 -0.00006 0.00041 0.00035 3.10009 D53 1.26540 0.00000 0.00300 0.00085 0.00384 1.26924 D54 -1.85827 0.00000 0.00323 0.00087 0.00411 -1.85416 D55 -2.88477 0.00000 0.00300 0.00085 0.00385 -2.88092 D56 0.27475 0.00000 0.00324 0.00088 0.00411 0.27886 D57 -0.80067 0.00000 0.00302 0.00083 0.00385 -0.79682 D58 2.35885 0.00000 0.00326 0.00085 0.00411 2.36296 D59 -3.12242 0.00000 0.00035 0.00002 0.00037 -3.12205 D60 0.02378 0.00000 0.00045 0.00005 0.00050 0.02428 D61 0.00212 0.00000 0.00012 0.00000 0.00012 0.00224 D62 -3.13486 0.00001 0.00022 0.00003 0.00025 -3.13461 D63 3.12225 0.00000 -0.00033 -0.00003 -0.00036 3.12189 D64 -0.02241 0.00000 -0.00040 -0.00004 -0.00045 -0.02285 D65 -0.00201 0.00000 -0.00010 0.00000 -0.00010 -0.00212 D66 3.13652 0.00000 -0.00017 -0.00002 -0.00019 3.13633 D67 -0.00087 0.00000 -0.00005 0.00001 -0.00004 -0.00090 D68 -3.13972 0.00000 0.00000 0.00004 0.00005 -3.13967 D69 3.13618 0.00000 -0.00015 -0.00001 -0.00017 3.13601 D70 -0.00268 0.00000 -0.00009 0.00001 -0.00008 -0.00276 D71 -0.00058 0.00000 -0.00004 -0.00003 -0.00007 -0.00065 D72 -3.14032 0.00000 0.00001 0.00004 0.00005 -3.14027 D73 3.13827 0.00000 -0.00009 -0.00005 -0.00015 3.13812 D74 -0.00147 0.00000 -0.00005 0.00001 -0.00004 -0.00151 D75 0.00069 0.00000 0.00006 0.00003 0.00008 0.00077 D76 -3.13905 0.00000 0.00009 0.00002 0.00010 -3.13895 D77 3.14043 0.00000 0.00001 -0.00004 -0.00003 3.14040 D78 0.00069 0.00000 0.00004 -0.00005 -0.00001 0.00068 D79 0.00065 0.00000 0.00002 -0.00001 0.00000 0.00066 D80 -3.13791 0.00000 0.00008 0.00001 0.00009 -3.13782 D81 3.14039 0.00000 -0.00001 0.00000 -0.00002 3.14038 D82 0.00183 0.00000 0.00005 0.00001 0.00007 0.00189 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.012710 0.001800 NO RMS Displacement 0.002559 0.001200 NO Predicted change in Energy=-6.710908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656270 0.017248 0.760489 2 6 0 0.673876 0.171150 0.751101 3 6 0 1.598787 0.153692 1.953494 4 1 0 2.607430 0.399925 1.589158 5 6 0 1.667846 -1.233272 2.631740 6 1 0 1.971307 -2.007058 1.915787 7 1 0 2.386491 -1.237809 3.459424 8 1 0 0.691910 -1.528752 3.033511 9 14 0 1.252861 1.574484 3.204106 10 6 0 -0.369925 1.326540 4.151260 11 1 0 -0.475885 2.083508 4.937601 12 1 0 -1.231191 1.426277 3.481731 13 1 0 -0.433541 0.341685 4.628283 14 6 0 1.193894 3.223575 2.275707 15 1 0 1.003033 4.054975 2.964356 16 1 0 2.135841 3.435650 1.756024 17 1 0 0.397004 3.215610 1.523707 18 6 0 2.692556 1.611087 4.440999 19 6 0 3.959790 2.088711 4.053812 20 6 0 5.038442 2.103625 4.938703 21 6 0 4.875523 1.638187 6.245087 22 6 0 3.630547 1.161071 6.656225 23 6 0 2.556501 1.149846 5.763336 24 1 0 1.595409 0.776228 6.109405 25 1 0 3.494347 0.799089 7.672462 26 1 0 5.713227 1.649338 6.937840 27 1 0 6.004474 2.480152 4.611105 28 1 0 4.111898 2.462050 3.042470 29 6 0 -1.529473 0.028086 -0.462703 30 1 0 -2.056290 -0.927984 -0.589067 31 1 0 -2.304373 0.804289 -0.396564 32 1 0 -0.944177 0.212193 -1.370453 33 1 0 -1.168483 -0.157091 1.707871 34 1 0 1.150488 0.344321 -0.216597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339053 0.000000 3 C 2.554831 1.517074 0.000000 4 H 3.388934 2.119743 1.100333 0.000000 5 C 3.235258 2.548956 1.545463 2.153398 0.000000 6 H 3.512363 2.790056 2.192952 2.510957 1.097006 7 H 4.256502 3.500461 2.196492 2.495772 1.096144 8 H 3.061753 2.845942 2.195331 3.078175 1.095983 9 Si 3.470019 2.884754 1.924147 2.412986 2.895394 10 C 3.646034 3.739723 3.175149 4.035793 3.607504 11 H 4.663714 4.744033 4.115015 4.853180 4.573140 12 H 3.117861 3.558226 3.458867 4.401165 4.024935 13 H 3.887763 4.035839 3.364549 4.299672 3.298864 14 C 3.999941 3.451398 3.113188 3.231476 4.496095 15 H 4.890148 4.482292 4.073913 4.221925 5.340239 16 H 4.524649 3.715397 3.331467 3.076665 4.773335 17 H 3.452739 3.153145 3.317279 3.580273 4.757660 18 C 5.225047 4.445654 3.083507 3.099542 3.523326 19 C 6.036965 5.038072 3.705397 3.279542 4.279120 20 C 7.364794 6.349796 4.954285 4.475697 5.274266 21 C 7.956695 7.070355 5.599865 5.324961 5.620564 22 C 7.378674 6.677750 5.220971 5.225062 5.077554 23 C 6.052533 5.442851 4.052707 4.241313 4.034334 24 H 5.852949 5.470537 4.202280 4.647410 4.017150 25 H 8.100264 7.500307 6.059396 6.160563 5.733714 26 H 9.021855 8.115161 6.633949 6.309945 6.573967 27 H 8.078283 6.974697 5.646715 4.999942 6.042661 28 H 5.824081 4.724256 3.581914 2.937328 4.449437 29 C 1.502931 2.519630 3.954718 4.632750 4.624873 30 H 2.162133 3.233875 4.581946 5.315853 4.933151 31 H 2.162048 3.253916 4.602251 5.313419 5.394516 32 H 2.159122 2.668477 4.185536 4.626927 4.992952 33 H 1.091003 2.101770 2.795478 3.818622 3.171192 34 H 2.079916 1.092514 2.224097 2.320889 3.296890 6 7 8 9 10 6 H 0.000000 7 H 1.773961 0.000000 8 H 1.764920 1.771342 0.000000 9 Si 3.873419 3.042909 3.158139 0.000000 10 C 4.646675 3.827839 3.244927 1.895261 0.000000 11 H 5.643833 4.627024 4.247085 2.500535 1.096613 12 H 4.949341 4.492825 3.554071 2.503909 1.095443 13 H 4.319436 3.437094 2.703419 2.528246 1.096146 14 C 5.300325 4.767329 4.838478 1.893384 3.092244 15 H 6.227784 5.492960 5.592815 2.504541 3.276906 16 H 5.447538 4.980524 5.325617 2.518042 4.057631 17 H 5.468860 5.247666 4.987529 2.499905 3.325778 18 C 4.470780 3.028759 3.980226 1.898411 3.089289 19 C 5.029964 3.727507 4.980571 2.883382 4.397366 20 C 5.953407 4.515119 5.976309 4.197551 5.520359 21 C 6.361220 4.714505 6.151938 4.730254 5.656497 22 C 5.938171 4.185910 5.384682 4.212057 4.722923 23 C 5.011201 3.322321 4.254825 2.903352 3.345740 24 H 5.047219 3.421193 3.948465 3.032378 2.828377 25 H 6.582813 4.808949 5.898506 5.058824 5.254490 26 H 7.252049 5.612680 7.110391 5.817322 6.698803 27 H 6.608043 5.314077 6.839843 5.037629 6.494247 28 H 5.081778 4.103637 5.255749 2.997997 4.754528 29 C 4.696221 5.685098 4.425133 4.855741 4.931449 30 H 4.864179 6.018685 4.586567 5.621476 5.513384 31 H 5.615344 6.406482 5.117246 5.119760 4.969662 32 H 4.921839 6.043472 5.010246 5.254465 5.662230 33 H 3.650190 4.107764 2.664551 3.331663 2.967997 34 H 3.278687 4.188552 3.779140 3.636618 4.728064 11 12 13 14 15 11 H 0.000000 12 H 1.766917 0.000000 13 H 1.769581 1.768380 0.000000 14 C 3.342693 3.250510 4.060597 0.000000 15 H 3.157147 3.488479 4.315196 1.096307 0.000000 16 H 4.332648 4.283988 4.942086 1.096500 1.768300 17 H 3.701116 3.112329 4.311338 1.095719 1.774055 18 C 3.241730 4.043531 3.379192 3.087814 3.317763 19 C 4.522867 5.264255 4.762717 3.478470 3.714232 20 C 5.514364 6.472238 5.757029 4.808990 4.897993 21 C 5.526789 6.706191 5.699221 5.641261 5.621409 22 C 4.546135 5.812421 4.615273 5.420345 5.376654 23 C 3.278556 4.430434 3.298760 4.280258 4.322884 24 H 2.715210 3.913682 2.549351 4.565958 4.581749 25 H 4.989183 6.347149 4.990446 6.347849 6.242892 26 H 6.518786 7.760115 6.695279 6.681174 6.615255 27 H 6.500691 7.398716 6.783905 5.398930 5.496023 28 H 4.978210 5.460255 5.260396 3.111687 3.494074 29 C 5.873507 4.195530 5.217044 5.012661 5.862947 30 H 6.489285 4.774383 5.609467 6.000505 6.842232 31 H 5.782135 4.071826 5.381738 5.023131 5.727274 32 H 6.596413 5.009997 6.021823 5.189821 6.111396 33 H 3.991382 2.378564 3.052495 4.163192 4.902625 34 H 5.677643 4.529974 5.097257 3.808355 4.889699 16 17 18 19 20 16 H 0.000000 17 H 1.768034 0.000000 18 C 3.293639 4.044088 0.000000 19 C 3.228136 4.512735 1.408517 0.000000 20 C 4.508750 5.868701 2.448159 1.395258 0.000000 21 C 5.557735 6.696030 2.832104 2.417276 1.396358 22 C 5.605339 6.404660 2.447359 2.782350 2.412563 23 C 4.632538 5.187028 1.407064 2.402740 2.783836 24 H 5.129963 5.330608 2.164324 3.396818 3.871304 25 H 6.618250 7.296595 3.427034 3.869676 3.399923 26 H 6.545214 7.747791 3.919200 3.403705 2.158300 27 H 4.902121 6.443341 3.428267 2.155119 1.087342 28 H 2.551008 4.083495 2.166692 1.088730 2.140713 29 C 5.474374 4.221072 6.661660 7.401155 8.753317 30 H 6.489585 5.258501 7.368852 8.176184 9.491160 31 H 5.592245 4.098701 7.001589 7.790721 9.168985 32 H 5.445369 4.381260 6.996835 7.549361 8.898016 33 H 4.881462 3.722873 5.050155 6.070111 7.353572 34 H 3.797166 3.441032 5.067137 5.401062 6.692418 21 22 23 24 25 21 C 0.000000 22 C 1.395220 0.000000 23 C 2.418351 1.396765 0.000000 24 H 3.394190 2.142172 1.087681 0.000000 25 H 2.156184 1.087345 2.155771 2.459600 0.000000 26 H 1.087097 2.157607 3.404977 4.290110 2.487171 27 H 2.157159 3.399709 3.871159 4.958640 4.301002 28 H 3.393911 3.870849 3.397683 4.310546 4.958189 29 C 9.413333 8.865021 7.531075 7.315546 9.592400 30 H 10.066823 9.444497 8.120852 7.817211 10.101743 31 H 9.816202 9.224554 7.854418 7.585297 9.936517 32 H 9.690140 9.287412 8.001555 7.919338 10.090553 33 H 7.767841 7.018151 5.659539 5.280501 7.631029 34 H 7.569897 7.352106 6.195591 6.356321 8.242436 26 27 28 29 30 26 H 0.000000 27 H 2.487725 0.000000 28 H 4.289366 2.458209 0.000000 29 C 10.481088 9.408322 7.073577 0.000000 30 H 11.120355 10.180034 7.920033 1.098896 0.000000 31 H 10.899060 9.844908 7.466168 1.098788 1.760504 32 H 10.743097 9.444915 7.078109 1.095663 1.774081 33 H 8.830271 8.175275 6.043465 2.208166 2.580388 34 H 8.585315 7.171448 4.886332 2.709754 3.470003 31 32 33 34 31 H 0.000000 32 H 1.774591 0.000000 33 H 2.577431 3.108499 0.000000 34 H 3.489990 2.395091 3.054934 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2912664 0.3011910 0.2981775 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4679042111 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000114 -0.000072 0.000041 Rot= 1.000000 -0.000014 -0.000023 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939527147 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261939 -0.002306450 -0.000236986 2 6 -0.000309653 0.003028594 0.000282013 3 6 -0.000378811 0.001583363 0.000319442 4 1 0.000428370 -0.002309126 -0.000365002 5 6 -0.000005874 -0.000004273 0.000005509 6 1 -0.000000259 -0.000001086 0.000001758 7 1 -0.000000774 -0.000000252 0.000001076 8 1 -0.000001394 0.000000503 0.000000941 9 14 -0.000002495 0.000005429 -0.000003910 10 6 0.000007084 0.000001470 -0.000004976 11 1 -0.000001562 0.000002247 -0.000000130 12 1 -0.000001853 0.000001505 -0.000001513 13 1 -0.000003248 0.000001940 0.000001635 14 6 0.000001486 -0.000004121 0.000003019 15 1 0.000001813 0.000000438 -0.000003088 16 1 0.000001516 -0.000000980 -0.000002448 17 1 0.000001852 0.000000841 -0.000003197 18 6 0.000001412 0.000001131 -0.000001509 19 6 -0.000005153 -0.000001435 -0.000001513 20 6 0.000002220 -0.000001001 0.000006622 21 6 0.000003069 0.000002429 -0.000003950 22 6 -0.000007487 0.000000168 -0.000000410 23 6 0.000002255 0.000000081 0.000006168 24 1 -0.000001500 0.000002332 -0.000000478 25 1 -0.000001775 0.000002113 0.000001108 26 1 -0.000001709 0.000000179 0.000001622 27 1 0.000000031 -0.000001133 -0.000000320 28 1 0.000001976 -0.000001355 -0.000000608 29 6 0.000000869 -0.000002135 0.000000611 30 1 0.000000753 0.000000047 -0.000000311 31 1 0.000001412 0.000000243 -0.000001832 32 1 0.000001847 -0.000001756 -0.000000322 33 1 0.000002853 0.000001455 0.000000150 34 1 0.000000789 -0.000001405 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028594 RMS 0.000476859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851790 RMS 0.000222927 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 38 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.05D-08 DEPred=-6.71D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.02D-02 DXMaxT set to 4.79D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00066 0.00124 0.00159 0.00251 0.00255 Eigenvalues --- 0.00297 0.00885 0.01220 0.01943 0.02020 Eigenvalues --- 0.02102 0.02136 0.02154 0.02411 0.02505 Eigenvalues --- 0.02605 0.02644 0.02745 0.02807 0.03085 Eigenvalues --- 0.03364 0.03477 0.03599 0.04161 0.04298 Eigenvalues --- 0.05024 0.05191 0.05330 0.05407 0.05468 Eigenvalues --- 0.07030 0.07134 0.08520 0.08955 0.11692 Eigenvalues --- 0.11784 0.12401 0.12634 0.12804 0.13112 Eigenvalues --- 0.13606 0.14214 0.14341 0.14420 0.14781 Eigenvalues --- 0.14945 0.15059 0.15747 0.15989 0.16027 Eigenvalues --- 0.16040 0.16077 0.16217 0.16563 0.16792 Eigenvalues --- 0.17264 0.18255 0.18744 0.19374 0.19545 Eigenvalues --- 0.19820 0.20379 0.21894 0.22045 0.23440 Eigenvalues --- 0.28268 0.32107 0.32212 0.33423 0.33691 Eigenvalues --- 0.33803 0.33819 0.33909 0.33931 0.34015 Eigenvalues --- 0.34074 0.34085 0.34190 0.34341 0.34424 Eigenvalues --- 0.34687 0.34939 0.35097 0.35124 0.35128 Eigenvalues --- 0.35162 0.35175 0.35856 0.36555 0.41430 Eigenvalues --- 0.41544 0.45504 0.45730 0.46597 0.59742 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.76935180D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14517 -0.10959 -0.02897 -0.00661 Iteration 1 RMS(Cart)= 0.00021507 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53044 0.00000 0.00000 0.00000 0.00000 2.53045 R2 2.84013 0.00000 0.00000 0.00000 0.00000 2.84012 R3 2.06170 0.00000 0.00000 -0.00001 0.00000 2.06169 R4 2.86686 0.00000 0.00001 -0.00001 0.00000 2.86686 R5 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R6 2.07933 0.00000 0.00000 -0.00001 -0.00001 2.07932 R7 2.92050 0.00000 0.00000 0.00001 0.00001 2.92051 R8 3.63611 0.00000 0.00001 0.00000 0.00001 3.63612 R9 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R10 2.07141 0.00000 0.00000 0.00000 0.00000 2.07141 R11 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R12 3.58152 0.00000 0.00000 0.00000 -0.00001 3.58151 R13 3.57798 0.00000 0.00000 -0.00001 -0.00002 3.57796 R14 3.58748 0.00000 0.00000 0.00000 0.00000 3.58748 R15 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R16 2.07009 0.00000 0.00000 0.00000 0.00001 2.07009 R17 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R18 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R19 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R20 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 R21 2.66171 0.00000 -0.00001 0.00000 -0.00001 2.66170 R22 2.65897 0.00000 0.00001 0.00000 0.00001 2.65898 R23 2.63666 0.00000 0.00001 0.00000 0.00001 2.63667 R24 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R25 2.63873 0.00000 -0.00001 0.00000 -0.00001 2.63872 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63658 0.00000 0.00001 0.00001 0.00001 2.63660 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63950 0.00000 -0.00001 0.00000 -0.00001 2.63949 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R32 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R33 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R34 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17803 0.00000 0.00000 0.00000 0.00000 2.17803 A2 2.08383 0.00000 -0.00002 -0.00001 -0.00002 2.08380 A3 2.02096 0.00000 0.00001 0.00001 0.00002 2.02098 A4 2.21271 0.00000 0.00000 -0.00002 -0.00002 2.21269 A5 2.04629 0.00002 0.00000 0.00001 0.00001 2.04631 A6 2.02404 0.00000 0.00000 0.00001 0.00001 2.02405 A7 1.86906 0.00001 0.00000 -0.00001 0.00000 1.86905 A8 1.96644 -0.00021 -0.00001 0.00000 -0.00001 1.96643 A9 1.97908 0.00023 0.00000 0.00001 0.00000 1.97908 A10 1.88093 -0.00064 0.00001 0.00002 0.00003 1.88095 A11 1.78725 0.00065 0.00001 -0.00001 0.00000 1.78725 A12 1.96651 -0.00002 -0.00001 0.00000 -0.00001 1.96650 A13 1.93795 0.00000 0.00000 0.00000 -0.00001 1.93794 A14 1.94377 0.00000 0.00000 -0.00001 0.00000 1.94377 A15 1.94233 0.00000 0.00000 0.00000 0.00000 1.94233 A16 1.88444 0.00000 0.00000 -0.00001 -0.00001 1.88443 A17 1.87068 0.00000 0.00000 0.00001 0.00001 1.87069 A18 1.88166 0.00000 0.00000 0.00001 0.00001 1.88167 A19 1.96292 0.00000 0.00000 -0.00002 -0.00001 1.96290 A20 1.90713 0.00000 0.00001 0.00002 0.00003 1.90716 A21 1.87693 0.00000 -0.00001 -0.00002 -0.00003 1.87690 A22 1.90956 0.00000 0.00000 0.00001 0.00001 1.90957 A23 1.90314 0.00000 0.00000 0.00001 0.00001 1.90314 A24 1.90318 0.00000 -0.00001 0.00000 0.00000 1.90318 A25 1.92920 0.00000 -0.00001 0.00002 0.00001 1.92921 A26 1.93461 0.00000 0.00001 0.00000 0.00001 1.93462 A27 1.96570 0.00000 0.00001 0.00001 0.00002 1.96572 A28 1.87491 0.00000 0.00000 -0.00001 -0.00001 1.87490 A29 1.87815 0.00000 -0.00001 -0.00001 -0.00002 1.87813 A30 1.87775 0.00000 -0.00001 -0.00001 -0.00002 1.87773 A31 1.93685 0.00000 -0.00001 0.00001 0.00000 1.93685 A32 1.95422 0.00000 0.00000 0.00000 0.00001 1.95422 A33 1.93140 0.00000 0.00000 0.00001 0.00001 1.93142 A34 1.87611 0.00000 0.00001 -0.00001 0.00000 1.87611 A35 1.88599 0.00000 0.00000 0.00000 0.00000 1.88599 A36 1.87643 0.00000 -0.00001 -0.00001 -0.00002 1.87641 A37 2.10567 0.00000 0.00000 -0.00001 -0.00001 2.10566 A38 2.13253 0.00000 0.00001 0.00001 0.00001 2.13255 A39 2.04484 0.00000 0.00000 0.00000 0.00000 2.04484 A40 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A41 2.09131 0.00000 0.00000 0.00000 0.00001 2.09132 A42 2.06856 0.00000 0.00000 0.00000 -0.00001 2.06855 A43 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A44 2.09377 0.00000 -0.00001 0.00000 -0.00001 2.09376 A45 2.09549 0.00000 0.00001 0.00000 0.00001 2.09551 A46 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A47 2.09770 0.00000 0.00001 0.00000 0.00001 2.09771 A48 2.09825 0.00000 0.00000 0.00000 -0.00001 2.09824 A49 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A50 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09261 0.00000 0.00000 0.00000 0.00000 2.09262 A52 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A53 2.09100 0.00000 0.00000 0.00000 -0.00001 2.09099 A54 2.07011 0.00000 0.00000 0.00000 0.00001 2.07012 A55 1.94534 0.00000 0.00000 0.00000 0.00001 1.94535 A56 1.94534 0.00000 0.00000 0.00000 0.00000 1.94534 A57 1.94457 0.00000 -0.00001 0.00000 -0.00001 1.94456 A58 1.85817 0.00000 0.00001 0.00000 0.00000 1.85817 A59 1.88285 0.00000 0.00000 0.00000 0.00000 1.88286 A60 1.88378 0.00000 -0.00001 0.00000 0.00000 1.88378 D1 -3.12982 0.00047 -0.00002 0.00001 -0.00002 -3.12983 D2 0.03084 -0.00047 0.00001 -0.00001 0.00001 0.03085 D3 -0.01862 0.00047 0.00000 0.00001 0.00001 -0.01861 D4 -3.14114 -0.00047 0.00004 -0.00001 0.00003 -3.14111 D5 2.07114 0.00000 -0.00002 0.00009 0.00007 2.07121 D6 -2.13859 0.00000 -0.00001 0.00009 0.00008 -2.13851 D7 -0.03314 0.00000 -0.00002 0.00009 0.00007 -0.03307 D8 -1.04105 0.00000 -0.00004 0.00009 0.00005 -1.04100 D9 1.03241 0.00000 -0.00003 0.00009 0.00006 1.03247 D10 3.13786 0.00000 -0.00004 0.00009 0.00005 3.13791 D11 -3.05433 -0.00185 0.00000 0.00000 0.00000 -3.05433 D12 1.16377 -0.00096 -0.00001 -0.00002 -0.00003 1.16374 D13 -1.09611 -0.00095 0.00001 -0.00002 -0.00001 -1.09611 D14 0.06841 -0.00092 -0.00004 0.00001 -0.00002 0.06839 D15 -1.99668 -0.00003 -0.00004 -0.00001 -0.00005 -1.99673 D16 2.02663 -0.00002 -0.00003 0.00000 -0.00003 2.02660 D17 0.98124 -0.00021 0.00008 -0.00003 0.00005 0.98129 D18 3.08194 -0.00021 0.00008 -0.00004 0.00003 3.08197 D19 -1.10110 -0.00021 0.00008 -0.00003 0.00005 -1.10105 D20 -1.07687 0.00030 0.00007 -0.00003 0.00004 -1.07683 D21 1.02382 0.00030 0.00007 -0.00005 0.00003 1.02385 D22 3.12397 0.00030 0.00007 -0.00003 0.00004 3.12401 D23 -3.03562 -0.00009 0.00006 -0.00003 0.00004 -3.03558 D24 -0.93492 -0.00009 0.00006 -0.00004 0.00002 -0.93490 D25 1.16522 -0.00009 0.00006 -0.00003 0.00003 1.16525 D26 1.23916 -0.00020 0.00007 0.00010 0.00017 1.23933 D27 -0.88499 -0.00020 0.00005 0.00010 0.00015 -0.88484 D28 -2.94851 -0.00020 0.00006 0.00009 0.00015 -2.94836 D29 -3.03653 0.00029 0.00007 0.00009 0.00016 -3.03637 D30 1.12250 0.00029 0.00006 0.00008 0.00014 1.12265 D31 -0.94102 0.00029 0.00007 0.00008 0.00015 -0.94087 D32 -1.02068 -0.00009 0.00008 0.00011 0.00019 -1.02049 D33 3.13835 -0.00009 0.00007 0.00010 0.00017 3.13852 D34 1.07483 -0.00009 0.00008 0.00009 0.00017 1.07500 D35 3.02087 0.00000 -0.00004 0.00007 0.00004 3.02090 D36 -1.18540 0.00000 -0.00004 0.00007 0.00004 -1.18537 D37 0.91939 0.00000 -0.00003 0.00007 0.00004 0.91943 D38 -1.13955 0.00000 -0.00002 0.00009 0.00007 -1.13948 D39 0.93737 0.00000 -0.00001 0.00009 0.00007 0.93744 D40 3.04215 0.00000 -0.00001 0.00008 0.00007 3.04223 D41 0.94058 0.00000 -0.00003 0.00010 0.00007 0.94066 D42 3.01750 0.00000 -0.00002 0.00010 0.00007 3.01757 D43 -1.16090 0.00000 -0.00002 0.00010 0.00008 -1.16082 D44 -3.13645 0.00000 0.00007 0.00006 0.00013 -3.13632 D45 -1.04003 0.00000 0.00008 0.00006 0.00014 -1.03990 D46 1.05306 0.00000 0.00008 0.00005 0.00013 1.05319 D47 0.99068 0.00000 0.00006 0.00007 0.00013 0.99080 D48 3.08710 0.00000 0.00007 0.00006 0.00013 3.08723 D49 -1.10299 0.00000 0.00006 0.00006 0.00012 -1.10287 D50 -1.08943 0.00000 0.00007 0.00005 0.00012 -1.08931 D51 1.00699 0.00000 0.00007 0.00005 0.00012 1.00711 D52 3.10009 0.00000 0.00007 0.00004 0.00011 3.10020 D53 1.26924 0.00000 0.00027 -0.00007 0.00020 1.26944 D54 -1.85416 0.00000 0.00029 -0.00006 0.00023 -1.85393 D55 -2.88092 0.00000 0.00027 -0.00010 0.00017 -2.88076 D56 0.27886 0.00000 0.00028 -0.00008 0.00020 0.27906 D57 -0.79682 0.00000 0.00026 -0.00009 0.00017 -0.79665 D58 2.36296 0.00000 0.00028 -0.00007 0.00021 2.36316 D59 -3.12205 0.00000 0.00002 0.00002 0.00003 -3.12202 D60 0.02428 0.00000 0.00002 0.00001 0.00003 0.02431 D61 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D62 -3.13461 0.00000 0.00001 -0.00001 0.00000 -3.13462 D63 3.12189 0.00000 -0.00002 -0.00002 -0.00004 3.12185 D64 -0.02285 0.00000 -0.00002 -0.00002 -0.00004 -0.02289 D65 -0.00212 0.00000 0.00000 -0.00001 -0.00001 -0.00213 D66 3.13633 0.00000 -0.00001 0.00000 -0.00001 3.13632 D67 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00090 D68 -3.13967 0.00000 0.00001 -0.00001 0.00000 -3.13967 D69 3.13601 0.00000 0.00000 0.00002 0.00001 3.13602 D70 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D71 -0.00065 0.00000 -0.00001 -0.00001 -0.00001 -0.00066 D72 -3.14027 0.00000 0.00000 -0.00001 -0.00001 -3.14028 D73 3.13812 0.00000 -0.00001 0.00001 0.00000 3.13812 D74 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D75 0.00077 0.00000 0.00001 0.00000 0.00000 0.00077 D76 -3.13895 0.00000 0.00001 0.00000 0.00000 -3.13894 D77 3.14040 0.00000 -0.00001 0.00000 0.00000 3.14039 D78 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D79 0.00066 0.00000 0.00000 0.00001 0.00001 0.00066 D80 -3.13782 0.00000 0.00001 0.00000 0.00001 -3.13782 D81 3.14038 0.00000 0.00000 0.00001 0.00001 3.14038 D82 0.00189 0.00000 0.00000 0.00000 0.00001 0.00190 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.019772D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3391 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5171 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1003 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5455 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9241 -DE/DX = 0.0 ! ! R9 R(5,6) 1.097 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R11 R(5,8) 1.096 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8953 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8934 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8984 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0954 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0957 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4071 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3953 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7921 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.3944 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7924 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.7792 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.2439 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.9687 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.089 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.6686 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 113.3929 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 107.7691 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 102.4021 -DE/DX = 0.0006 ! ! A12 A(5,3,9) 112.6726 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0365 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.3701 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2872 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9702 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.182 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8111 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.4669 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.2706 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.5399 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4099 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.0417 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0444 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.5351 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8449 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.626 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4244 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6098 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5871 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9731 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9685 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.6612 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4931 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0595 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5116 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6462 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1852 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1608 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6565 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8234 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5196 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9726 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9642 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.063 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5896 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1896 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2208 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0346 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0673 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.898 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5858 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8053 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6087 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4598 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4596 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4157 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4652 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8796 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9326 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.3253 -DE/DX = 0.0005 ! ! D2 D(29,1,2,34) 1.7671 -DE/DX = -0.0005 ! ! D3 D(33,1,2,3) -1.0666 -DE/DX = 0.0005 ! ! D4 D(33,1,2,34) -179.9742 -DE/DX = -0.0005 ! ! D5 D(2,1,29,30) 118.6674 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.5324 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.8987 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6476 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1526 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7862 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -175.0001 -DE/DX = -0.0019 ! ! D12 D(1,2,3,5) 66.679 -DE/DX = -0.001 ! ! D13 D(1,2,3,9) -62.8022 -DE/DX = -0.001 ! ! D14 D(34,2,3,4) 3.9196 -DE/DX = -0.0009 ! ! D15 D(34,2,3,5) -114.4013 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 116.1175 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 56.2212 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 176.5822 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -63.0883 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -61.7003 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 58.6608 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) 178.9903 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -173.9283 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -53.5672 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 66.7623 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 70.9984 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -50.7065 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -168.9373 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -173.9805 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 64.3146 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -53.9162 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -58.4809 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 179.8143 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 61.5834 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 173.0829 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -67.9185 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 52.677 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -65.2915 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 53.7071 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 174.3026 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 53.8915 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 172.8901 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -66.5144 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.7056 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.5896 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.3361 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.7616 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.8776 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.1967 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.4197 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.6963 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.622 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 72.7221 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -106.2357 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -165.0648 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 15.9774 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -45.6546 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 135.3875 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -178.8802 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.3912 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1285 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6001 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 178.8709 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.3094 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1214 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.6983 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0518 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.89 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6802 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.158 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.037 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9245 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.801 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0864 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.044 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8485 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9314 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0389 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0377 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.7841 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9303 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01216568 RMS(Int)= 0.00512932 Iteration 2 RMS(Cart)= 0.00010609 RMS(Int)= 0.00512909 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00512909 Iteration 1 RMS(Cart)= 0.00741432 RMS(Int)= 0.00311866 Iteration 2 RMS(Cart)= 0.00451479 RMS(Int)= 0.00347046 Iteration 3 RMS(Cart)= 0.00274778 RMS(Int)= 0.00396484 Iteration 4 RMS(Cart)= 0.00167186 RMS(Int)= 0.00433513 Iteration 5 RMS(Cart)= 0.00101704 RMS(Int)= 0.00457956 Iteration 6 RMS(Cart)= 0.00061863 RMS(Int)= 0.00473414 Iteration 7 RMS(Cart)= 0.00037627 RMS(Int)= 0.00483012 Iteration 8 RMS(Cart)= 0.00022885 RMS(Int)= 0.00488918 Iteration 9 RMS(Cart)= 0.00013918 RMS(Int)= 0.00492533 Iteration 10 RMS(Cart)= 0.00008465 RMS(Int)= 0.00494741 Iteration 11 RMS(Cart)= 0.00005148 RMS(Int)= 0.00496087 Iteration 12 RMS(Cart)= 0.00003131 RMS(Int)= 0.00496906 Iteration 13 RMS(Cart)= 0.00001904 RMS(Int)= 0.00497405 Iteration 14 RMS(Cart)= 0.00001158 RMS(Int)= 0.00497709 Iteration 15 RMS(Cart)= 0.00000704 RMS(Int)= 0.00497894 Iteration 16 RMS(Cart)= 0.00000428 RMS(Int)= 0.00498006 Iteration 17 RMS(Cart)= 0.00000260 RMS(Int)= 0.00498074 Iteration 18 RMS(Cart)= 0.00000158 RMS(Int)= 0.00498116 Iteration 19 RMS(Cart)= 0.00000096 RMS(Int)= 0.00498141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650911 0.045384 0.767909 2 6 0 0.684404 0.145900 0.755388 3 6 0 1.607753 0.122592 1.958884 4 1 0 2.608963 0.408242 1.602718 5 6 0 1.679829 -1.260681 2.644332 6 1 0 1.993658 -2.036008 1.934531 7 1 0 2.391904 -1.256889 3.477687 8 1 0 0.702538 -1.560185 3.039784 9 14 0 1.251046 1.549869 3.199054 10 6 0 -0.370650 1.297384 4.146867 11 1 0 -0.482483 2.059225 4.927678 12 1 0 -1.232120 1.386275 3.476061 13 1 0 -0.427742 0.315563 4.630931 14 6 0 1.181273 3.191850 2.258879 15 1 0 0.984267 4.026808 2.941469 16 1 0 2.122050 3.406710 1.738218 17 1 0 0.384917 3.173037 1.506498 18 6 0 2.689580 1.605307 4.436611 19 6 0 3.953672 2.089163 4.046909 20 6 0 5.031596 2.117868 4.932365 21 6 0 4.871081 1.660399 6.241855 22 6 0 3.629216 1.177375 6.655523 23 6 0 2.555884 1.152345 5.762056 24 1 0 1.597212 0.774374 6.110109 25 1 0 3.494889 0.821529 7.674176 26 1 0 5.708212 1.682290 6.935051 27 1 0 5.995167 2.498921 4.602751 28 1 0 4.103839 2.456506 3.033081 29 6 0 -1.525566 0.086779 -0.453625 30 1 0 -2.090574 -0.847924 -0.575441 31 1 0 -2.268647 0.893717 -0.388868 32 1 0 -0.935185 0.243998 -1.363173 33 1 0 -1.167750 -0.104904 1.716924 34 1 0 1.162551 0.317808 -0.211777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339151 0.000000 3 C 2.554593 1.517076 0.000000 4 H 3.384576 2.119132 1.100396 0.000000 5 C 3.264831 2.556844 1.545471 2.175673 0.000000 6 H 3.561874 2.804504 2.192959 2.542254 1.097013 7 H 4.277562 3.506321 2.196503 2.517000 1.096151 8 H 3.093719 2.851231 2.195335 3.094240 1.095984 9 Si 3.433858 2.874667 1.924157 2.386534 2.896681 10 C 3.614334 3.733789 3.175136 4.017632 3.606352 11 H 4.624674 4.736078 4.115018 4.830957 4.572859 12 H 3.077317 3.551570 3.458843 4.384049 4.022139 13 H 3.878884 4.035527 3.364567 4.289551 3.297420 14 C 3.934481 3.432954 3.113234 3.196455 4.496906 15 H 4.821816 4.464338 4.073955 4.186397 5.341315 16 H 4.464227 3.696709 3.331459 3.040766 4.775054 17 H 3.376487 3.133276 3.317408 3.549610 4.757029 18 C 5.201117 4.438694 3.083493 3.077405 3.527854 19 C 6.010912 5.029761 3.705480 3.256963 4.284745 20 C 7.343622 6.343018 4.954333 4.458534 5.280534 21 C 7.941332 7.065641 5.599821 5.310995 5.626630 22 C 7.366471 6.674387 5.220852 5.211844 5.082704 23 C 6.037417 5.438942 4.052586 4.225707 4.038609 24 H 5.841626 5.468202 4.202094 4.634034 4.019936 25 H 8.092378 7.498328 6.059237 6.149656 5.738412 26 H 9.008416 8.110942 6.633902 6.297803 6.580214 27 H 8.055819 6.967289 5.646802 4.983725 6.049145 28 H 5.792423 4.713738 3.582108 2.911354 4.454709 29 C 1.502957 2.519757 3.954639 4.628846 4.656989 30 H 2.162225 3.234083 4.587192 5.329913 4.975263 31 H 2.162145 3.254084 4.597070 5.290859 5.425145 32 H 2.159113 2.668519 4.185372 4.624335 5.016219 33 H 1.091026 2.101886 2.795302 3.813125 3.210080 34 H 2.079096 1.092514 2.224429 2.322214 3.304022 6 7 8 9 10 6 H 0.000000 7 H 1.773967 0.000000 8 H 1.764931 1.771357 0.000000 9 Si 3.874145 3.042546 3.162066 0.000000 10 C 4.647138 3.821495 3.247009 1.895256 0.000000 11 H 5.644567 4.621816 4.250711 2.500541 1.096619 12 H 4.949139 4.485518 3.551742 2.503919 1.095451 13 H 4.320143 3.428262 2.706975 2.528262 1.096152 14 C 5.300534 4.768900 4.839508 1.893383 3.092243 15 H 6.228205 5.494218 5.594956 2.504546 3.276971 16 H 5.447770 4.984750 5.327206 2.518044 4.057635 17 H 5.468583 5.247650 4.985503 2.499920 3.325733 18 C 4.472571 3.033202 3.989963 1.898421 3.089301 19 C 5.031980 3.736201 4.990181 2.883381 4.397348 20 C 5.955734 4.524716 5.987544 4.197565 5.520369 21 C 6.363649 4.722024 6.164590 4.730276 5.656545 22 C 5.940425 4.189895 5.397522 4.212081 4.722995 23 C 5.013146 3.324099 4.266553 2.903378 3.345814 24 H 5.048848 3.418656 3.959483 3.032403 2.828488 25 H 6.585039 4.811124 5.911630 5.058856 5.254592 26 H 7.254575 5.620502 7.123449 5.817348 6.698858 27 H 6.610375 5.324977 6.850630 5.037634 6.494240 28 H 5.083538 4.113114 5.263336 2.997994 4.754486 29 C 4.753362 5.710274 4.458794 4.815835 4.895296 30 H 4.938871 6.057038 4.623704 5.582351 5.464492 31 H 5.669984 6.426204 5.158026 5.068724 4.933380 32 H 4.965017 6.062682 5.032221 5.224828 5.638162 33 H 3.710931 4.135032 2.713997 3.284137 2.916575 34 H 3.292085 4.195608 3.783004 3.627612 4.723140 11 12 13 14 15 11 H 0.000000 12 H 1.766921 0.000000 13 H 1.769579 1.768381 0.000000 14 C 3.342666 3.250553 4.060614 0.000000 15 H 3.157177 3.488635 4.315251 1.096311 0.000000 16 H 4.332662 4.284006 4.942106 1.096500 1.768300 17 H 3.701004 3.112315 4.311340 1.095725 1.774060 18 C 3.241785 4.043559 3.379186 3.087819 3.317711 19 C 4.522845 5.264253 4.762723 3.478386 3.714005 20 C 5.514393 6.472263 5.757043 4.808945 4.897815 21 C 5.526913 6.706253 5.699227 5.641287 5.621366 22 C 4.546336 5.812504 4.615258 5.420425 5.376729 23 C 3.278763 4.430516 3.298738 4.280349 4.322988 24 H 2.715533 3.913791 2.549298 4.566089 4.581955 25 H 4.989451 6.347261 4.990429 6.347967 6.243040 26 H 6.518921 7.760184 6.695286 6.681208 6.615219 27 H 6.500682 7.398722 6.783923 5.398839 5.495763 28 H 4.978120 5.460228 5.260418 3.111513 3.493705 29 C 5.825546 4.149365 5.206752 4.932152 5.774925 30 H 6.428203 4.705662 5.587934 5.920990 6.751764 31 H 5.728391 4.031709 5.377878 4.918733 5.611494 32 H 6.563140 4.981080 6.015971 5.127230 6.043501 33 H 3.932174 2.307016 3.035760 4.084142 4.816819 34 H 5.670332 4.525065 5.097142 3.790067 4.871491 16 17 18 19 20 16 H 0.000000 17 H 1.768029 0.000000 18 C 3.293701 4.044108 0.000000 19 C 3.228130 4.512702 1.408514 0.000000 20 C 4.508786 5.868694 2.448169 1.395270 0.000000 21 C 5.557834 6.696069 2.832117 2.417285 1.396354 22 C 5.605477 6.404732 2.447368 2.782354 2.412565 23 C 4.632672 5.187105 1.407072 2.402742 2.783842 24 H 5.130115 5.330711 2.164327 3.396817 3.871311 25 H 6.618417 7.296695 3.427047 3.869682 3.399925 26 H 6.545324 7.747837 3.919218 3.403722 2.158307 27 H 4.902109 6.443301 3.428273 2.155125 1.087343 28 H 2.550892 4.083412 2.166695 1.088732 2.140722 29 C 5.397334 4.125169 6.632330 7.367930 8.725285 30 H 6.418810 5.160490 7.347713 8.156317 9.479302 31 H 5.487973 3.978583 6.955260 7.734499 9.116339 32 H 5.382198 4.307779 6.973492 7.521605 8.873989 33 H 4.811930 3.633174 5.020012 6.039182 7.328825 34 H 3.776828 3.421917 5.059346 5.391146 6.683706 21 22 23 24 25 21 C 0.000000 22 C 1.395228 0.000000 23 C 2.418360 1.396765 0.000000 24 H 3.394203 2.142178 1.087683 0.000000 25 H 2.156189 1.087347 2.155776 2.459614 0.000000 26 H 1.087101 2.157615 3.404987 4.290124 2.487170 27 H 2.157162 3.399718 3.871166 4.958649 4.301010 28 H 3.393917 3.870856 3.397691 4.310551 4.958198 29 C 9.392700 8.848794 7.511881 7.301174 9.581543 30 H 10.061404 9.439527 8.108915 7.805651 10.101517 31 H 9.773945 9.191773 7.821563 7.562792 9.911419 32 H 9.672403 9.273858 7.986335 7.908495 10.081308 33 H 7.749760 7.003205 5.639966 5.264810 7.621504 34 H 7.563406 7.347319 6.190679 6.353237 8.239040 26 27 28 29 30 26 H 0.000000 27 H 2.487740 0.000000 28 H 4.289381 2.458208 0.000000 29 C 10.462587 9.377995 7.032989 0.000000 30 H 11.118927 10.168296 7.893760 1.098973 0.000000 31 H 10.857805 9.786908 7.400043 1.098869 1.760634 32 H 10.726786 9.418424 7.043722 1.095694 1.774187 33 H 8.814861 8.149557 6.006892 2.208179 2.580429 34 H 8.579160 7.161781 4.873839 2.708844 3.474767 31 32 33 34 31 H 0.000000 32 H 1.774691 0.000000 33 H 2.577514 3.108507 0.000000 34 H 3.483698 2.394088 3.054320 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938219 0.3022415 0.2993390 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2798318561 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002103 -0.011062 -0.000997 Rot= 1.000000 0.000162 0.000016 -0.000456 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938872989 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059706 -0.003174361 -0.000479901 2 6 -0.000446146 0.005130885 0.000522745 3 6 -0.002073490 0.004696879 0.001407476 4 1 0.001439790 -0.005865306 -0.000747011 5 6 0.001534837 0.000639505 -0.001421948 6 1 0.000050430 -0.000193885 0.000081847 7 1 0.000002637 -0.000022233 -0.000068254 8 1 -0.000091644 0.000436763 -0.000216939 9 14 -0.001007991 -0.000339473 0.000764354 10 6 -0.000017392 0.000345718 0.000331999 11 1 -0.000106856 -0.000022034 0.000073431 12 1 0.000053921 0.000145852 0.000226803 13 1 0.000016422 -0.000011512 -0.000014134 14 6 0.000040214 -0.000001553 -0.000095769 15 1 0.000056892 -0.000035477 0.000040979 16 1 0.000028503 0.000062976 -0.000022889 17 1 0.000080699 -0.000030229 0.000073524 18 6 0.000013989 0.000011586 -0.000046851 19 6 0.000007506 -0.000019683 0.000036601 20 6 0.000014045 -0.000006170 -0.000004679 21 6 0.000004301 0.000007957 -0.000006503 22 6 -0.000011895 -0.000000437 -0.000007022 23 6 0.000005975 -0.000014903 0.000013710 24 1 -0.000001672 0.000009885 -0.000001487 25 1 -0.000002565 0.000002172 -0.000000901 26 1 -0.000003657 0.000002224 -0.000002299 27 1 0.000000971 -0.000002667 0.000001569 28 1 0.000008268 0.000023047 0.000000587 29 6 0.000019442 -0.000214414 -0.000034531 30 1 0.000007159 0.000059109 -0.000050809 31 1 0.000039928 -0.000039496 0.000049865 32 1 -0.000018804 -0.000005465 0.000010734 33 1 0.000079004 -0.000356121 -0.000228464 34 1 0.000217474 -0.001219138 -0.000185835 ------------------------------------------------------------------- Cartesian Forces: Max 0.005865306 RMS 0.001045349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004040927 RMS 0.000576313 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00066 0.00124 0.00159 0.00251 0.00256 Eigenvalues --- 0.00297 0.00886 0.01220 0.01942 0.02020 Eigenvalues --- 0.02102 0.02136 0.02154 0.02411 0.02505 Eigenvalues --- 0.02605 0.02644 0.02745 0.02806 0.03082 Eigenvalues --- 0.03344 0.03480 0.03600 0.04164 0.04313 Eigenvalues --- 0.05024 0.05191 0.05331 0.05410 0.05468 Eigenvalues --- 0.07030 0.07134 0.08519 0.08958 0.11691 Eigenvalues --- 0.11789 0.12394 0.12635 0.12803 0.13114 Eigenvalues --- 0.13606 0.14205 0.14341 0.14413 0.14778 Eigenvalues --- 0.14944 0.15051 0.15746 0.15987 0.16027 Eigenvalues --- 0.16040 0.16075 0.16218 0.16559 0.16791 Eigenvalues --- 0.17266 0.18249 0.18744 0.19374 0.19547 Eigenvalues --- 0.19819 0.20375 0.21894 0.22045 0.23440 Eigenvalues --- 0.28271 0.32106 0.32212 0.33423 0.33691 Eigenvalues --- 0.33803 0.33819 0.33909 0.33931 0.34015 Eigenvalues --- 0.34074 0.34085 0.34191 0.34341 0.34423 Eigenvalues --- 0.34687 0.34939 0.35097 0.35124 0.35128 Eigenvalues --- 0.35162 0.35175 0.35855 0.36555 0.41430 Eigenvalues --- 0.41544 0.45504 0.45730 0.46597 0.59743 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.99434995D-04 EMin= 6.61461348D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04061097 RMS(Int)= 0.00105374 Iteration 2 RMS(Cart)= 0.00129437 RMS(Int)= 0.00010447 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00010447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010447 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53063 0.00009 0.00000 -0.00091 -0.00091 2.52972 R2 2.84018 -0.00001 0.00000 -0.00020 -0.00020 2.83998 R3 2.06174 -0.00019 0.00000 -0.00011 -0.00011 2.06163 R4 2.86686 0.00034 0.00000 0.00190 0.00190 2.86876 R5 2.06455 0.00007 0.00000 0.00060 0.00060 2.06515 R6 2.07945 0.00003 0.00000 0.00046 0.00046 2.07991 R7 2.92052 -0.00143 0.00000 0.00144 0.00144 2.92196 R8 3.63613 0.00112 0.00000 -0.00111 -0.00111 3.63501 R9 2.07305 0.00010 0.00000 0.00003 0.00003 2.07309 R10 2.07142 -0.00005 0.00000 0.00027 0.00027 2.07169 R11 2.07111 -0.00012 0.00000 0.00021 0.00021 2.07132 R12 3.58152 0.00030 0.00000 0.00171 0.00171 3.58322 R13 3.57798 -0.00001 0.00000 -0.00023 -0.00023 3.57774 R14 3.58750 0.00002 0.00000 0.00053 0.00053 3.58802 R15 2.07231 0.00005 0.00000 0.00011 0.00011 2.07242 R16 2.07010 -0.00017 0.00000 0.00000 0.00000 2.07010 R17 2.07143 0.00001 0.00000 -0.00004 -0.00004 2.07139 R18 2.07173 -0.00001 0.00000 0.00004 0.00004 2.07177 R19 2.07209 0.00005 0.00000 -0.00006 -0.00006 2.07203 R20 2.07062 -0.00011 0.00000 -0.00015 -0.00015 2.07047 R21 2.66171 0.00002 0.00000 -0.00036 -0.00036 2.66134 R22 2.65898 0.00001 0.00000 0.00007 0.00007 2.65905 R23 2.63668 0.00000 0.00000 0.00020 0.00020 2.63688 R24 2.05741 0.00001 0.00000 -0.00009 -0.00009 2.05732 R25 2.63873 -0.00001 0.00000 -0.00013 -0.00013 2.63859 R26 2.05478 0.00000 0.00000 -0.00003 -0.00003 2.05475 R27 2.63660 0.00000 0.00000 -0.00001 -0.00001 2.63659 R28 2.05432 0.00000 0.00000 0.00001 0.00001 2.05433 R29 2.63950 -0.00001 0.00000 -0.00005 -0.00005 2.63946 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05542 0.00000 0.00000 0.00002 0.00002 2.05545 R32 2.07676 -0.00005 0.00000 -0.00022 -0.00022 2.07654 R33 2.07656 -0.00005 0.00000 -0.00029 -0.00029 2.07627 R34 2.07056 -0.00002 0.00000 -0.00005 -0.00005 2.07052 A1 2.17806 -0.00008 0.00000 0.00018 0.00018 2.17824 A2 2.08384 0.00008 0.00000 -0.00069 -0.00069 2.08316 A3 2.02092 -0.00001 0.00000 0.00055 0.00055 2.02147 A4 2.21220 0.00094 0.00000 0.00185 0.00144 2.21365 A5 2.04484 -0.00030 0.00000 0.00066 0.00026 2.04510 A6 2.02453 -0.00053 0.00000 0.00028 -0.00012 2.02441 A7 1.86818 0.00011 0.00000 -0.00106 -0.00206 1.86612 A8 1.97576 -0.00107 0.00000 -0.01682 -0.01703 1.95873 A9 1.96825 0.00163 0.00000 0.02696 0.02690 1.99515 A10 1.91077 -0.00200 0.00000 -0.03268 -0.03282 1.87795 A11 1.75660 0.00174 0.00000 0.02644 0.02632 1.78292 A12 1.96785 -0.00023 0.00000 -0.00072 -0.00051 1.96734 A13 1.93795 0.00039 0.00000 0.00083 0.00083 1.93878 A14 1.94377 0.00009 0.00000 0.00107 0.00107 1.94484 A15 1.94232 -0.00076 0.00000 -0.00278 -0.00278 1.93954 A16 1.88443 -0.00015 0.00000 -0.00082 -0.00082 1.88360 A17 1.87069 0.00016 0.00000 0.00001 0.00001 1.87070 A18 1.88167 0.00028 0.00000 0.00172 0.00172 1.88339 A19 1.96290 0.00073 0.00000 0.00831 0.00830 1.97120 A20 1.90717 -0.00021 0.00000 0.00077 0.00075 1.90792 A21 1.87690 -0.00029 0.00000 -0.00521 -0.00520 1.87170 A22 1.90957 -0.00013 0.00000 0.00048 0.00046 1.91003 A23 1.90314 -0.00028 0.00000 -0.00470 -0.00468 1.89846 A24 1.90318 0.00017 0.00000 0.00007 0.00007 1.90325 A25 1.92921 0.00014 0.00000 -0.00201 -0.00201 1.92720 A26 1.93462 0.00015 0.00000 0.00439 0.00439 1.93901 A27 1.96572 -0.00008 0.00000 -0.00081 -0.00082 1.96490 A28 1.87490 -0.00017 0.00000 -0.00144 -0.00143 1.87347 A29 1.87813 -0.00005 0.00000 -0.00029 -0.00029 1.87783 A30 1.87773 0.00000 0.00000 0.00005 0.00005 1.87778 A31 1.93685 -0.00009 0.00000 0.00024 0.00024 1.93709 A32 1.95422 0.00009 0.00000 -0.00048 -0.00048 1.95374 A33 1.93142 -0.00003 0.00000 -0.00030 -0.00030 1.93112 A34 1.87611 -0.00002 0.00000 0.00033 0.00033 1.87644 A35 1.88599 0.00006 0.00000 0.00068 0.00068 1.88667 A36 1.87642 -0.00001 0.00000 -0.00044 -0.00044 1.87597 A37 2.10566 0.00007 0.00000 0.00054 0.00054 2.10620 A38 2.13255 -0.00005 0.00000 -0.00024 -0.00024 2.13231 A39 2.04484 -0.00002 0.00000 -0.00029 -0.00029 2.04455 A40 2.12331 0.00001 0.00000 0.00018 0.00018 2.12349 A41 2.09132 0.00001 0.00000 -0.00008 -0.00008 2.09124 A42 2.06855 -0.00002 0.00000 -0.00010 -0.00010 2.06845 A43 2.09392 -0.00001 0.00000 0.00008 0.00008 2.09400 A44 2.09376 0.00000 0.00000 -0.00011 -0.00011 2.09365 A45 2.09550 0.00000 0.00000 0.00003 0.00003 2.09553 A46 2.08723 0.00000 0.00000 -0.00022 -0.00022 2.08701 A47 2.09771 0.00000 0.00000 0.00016 0.00016 2.09787 A48 2.09824 0.00000 0.00000 0.00006 0.00006 2.09830 A49 2.09500 0.00000 0.00000 0.00005 0.00005 2.09505 A50 2.09556 0.00000 0.00000 -0.00010 -0.00010 2.09546 A51 2.09262 0.00000 0.00000 0.00006 0.00006 2.09268 A52 2.12207 0.00001 0.00000 0.00020 0.00020 2.12227 A53 2.09099 -0.00001 0.00000 -0.00005 -0.00005 2.09094 A54 2.07012 0.00000 0.00000 -0.00015 -0.00015 2.06997 A55 1.94535 0.00010 0.00000 -0.00021 -0.00021 1.94514 A56 1.94536 -0.00009 0.00000 -0.00019 -0.00019 1.94517 A57 1.94449 0.00001 0.00000 -0.00012 -0.00012 1.94438 A58 1.85817 -0.00001 0.00000 0.00028 0.00028 1.85845 A59 1.88288 -0.00004 0.00000 0.00024 0.00024 1.88313 A60 1.88380 0.00003 0.00000 0.00003 0.00003 1.88383 D1 3.13106 0.00104 0.00000 0.03115 0.03115 -3.12098 D2 0.05314 -0.00103 0.00000 -0.02399 -0.02400 0.02914 D3 -0.04090 0.00083 0.00000 0.03304 0.03304 -0.00786 D4 -3.11882 -0.00125 0.00000 -0.02210 -0.02211 -3.14093 D5 2.07120 -0.00010 0.00000 -0.00249 -0.00249 2.06871 D6 -2.13850 -0.00011 0.00000 -0.00240 -0.00240 -2.14090 D7 -0.03307 -0.00013 0.00000 -0.00257 -0.00257 -0.03564 D8 -1.04101 0.00010 0.00000 -0.00430 -0.00430 -1.04531 D9 1.03248 0.00010 0.00000 -0.00421 -0.00421 1.02827 D10 3.13791 0.00008 0.00000 -0.00438 -0.00438 3.13353 D11 -2.96706 -0.00404 0.00000 0.00000 0.00001 -2.96706 D12 1.20917 -0.00096 0.00000 0.05178 0.05172 1.26089 D13 -1.05126 -0.00114 0.00000 0.04358 0.04363 -1.00762 D14 0.11150 -0.00198 0.00000 0.05459 0.05460 0.16610 D15 -1.99545 0.00110 0.00000 0.10637 0.10631 -1.88914 D16 2.02731 0.00091 0.00000 0.09817 0.09823 2.12553 D17 0.99134 -0.00108 0.00000 -0.01529 -0.01512 0.97622 D18 3.09203 -0.00095 0.00000 -0.01504 -0.01488 3.07715 D19 -1.09100 -0.00104 0.00000 -0.01402 -0.01386 -1.10486 D20 -1.09129 0.00086 0.00000 0.01949 0.01932 -1.07197 D21 1.00939 0.00100 0.00000 0.01973 0.01957 1.02896 D22 3.10955 0.00090 0.00000 0.02075 0.02058 3.13013 D23 -3.03121 0.00005 0.00000 0.00700 0.00699 -3.02422 D24 -0.93053 0.00019 0.00000 0.00724 0.00724 -0.92329 D25 1.16963 0.00009 0.00000 0.00826 0.00826 1.17788 D26 1.24845 -0.00055 0.00000 0.00582 0.00573 1.25418 D27 -0.87571 -0.00072 0.00000 -0.00087 -0.00098 -0.87669 D28 -2.93923 -0.00064 0.00000 0.00158 0.00147 -2.93777 D29 -3.04994 0.00115 0.00000 0.02942 0.02959 -3.02035 D30 1.10908 0.00098 0.00000 0.02273 0.02289 1.13196 D31 -0.95444 0.00106 0.00000 0.02518 0.02534 -0.92911 D32 -1.01602 -0.00029 0.00000 0.00600 0.00595 -1.01007 D33 -3.14019 -0.00047 0.00000 -0.00069 -0.00075 -3.14094 D34 1.07948 -0.00039 0.00000 0.00175 0.00169 1.08117 D35 3.02090 -0.00011 0.00000 -0.02617 -0.02618 2.99473 D36 -1.18537 -0.00014 0.00000 -0.02645 -0.02646 -1.21182 D37 0.91943 -0.00009 0.00000 -0.02383 -0.02384 0.89559 D38 -1.13948 0.00002 0.00000 -0.01930 -0.01929 -1.15877 D39 0.93744 -0.00001 0.00000 -0.01957 -0.01957 0.91786 D40 3.04223 0.00004 0.00000 -0.01696 -0.01695 3.02528 D41 0.94066 -0.00002 0.00000 -0.02173 -0.02172 0.91894 D42 3.01757 -0.00005 0.00000 -0.02200 -0.02200 2.99557 D43 -1.16082 0.00000 0.00000 -0.01939 -0.01938 -1.18020 D44 -3.13632 0.00037 0.00000 0.00138 0.00138 -3.13495 D45 -1.03990 0.00034 0.00000 0.00164 0.00164 -1.03826 D46 1.05319 0.00037 0.00000 0.00056 0.00055 1.05374 D47 0.99081 -0.00032 0.00000 -0.00978 -0.00978 0.98103 D48 3.08723 -0.00035 0.00000 -0.00952 -0.00951 3.07771 D49 -1.10287 -0.00032 0.00000 -0.01060 -0.01060 -1.11347 D50 -1.08931 -0.00001 0.00000 -0.00441 -0.00441 -1.09372 D51 1.00711 -0.00003 0.00000 -0.00414 -0.00414 1.00297 D52 3.10020 -0.00001 0.00000 -0.00523 -0.00523 3.09497 D53 1.26944 -0.00028 0.00000 0.00276 0.00275 1.27219 D54 -1.85393 -0.00028 0.00000 0.00241 0.00240 -1.85153 D55 -2.88076 0.00026 0.00000 0.00688 0.00689 -2.87386 D56 0.27906 0.00027 0.00000 0.00653 0.00654 0.28560 D57 -0.79665 0.00004 0.00000 0.00474 0.00473 -0.79191 D58 2.36316 0.00004 0.00000 0.00439 0.00439 2.36755 D59 -3.12202 0.00000 0.00000 -0.00053 -0.00053 -3.12255 D60 0.02431 0.00001 0.00000 -0.00020 -0.00020 0.02411 D61 0.00224 0.00000 0.00000 -0.00020 -0.00020 0.00205 D62 -3.13462 0.00001 0.00000 0.00013 0.00013 -3.13448 D63 3.12185 0.00000 0.00000 0.00050 0.00050 3.12234 D64 -0.02289 0.00000 0.00000 0.00067 0.00067 -0.02222 D65 -0.00213 0.00000 0.00000 0.00015 0.00015 -0.00198 D66 3.13632 0.00000 0.00000 0.00033 0.00033 3.13665 D67 -0.00090 0.00000 0.00000 0.00015 0.00015 -0.00075 D68 -3.13967 0.00000 0.00000 0.00048 0.00048 -3.13919 D69 3.13602 -0.00001 0.00000 -0.00018 -0.00018 3.13584 D70 -0.00275 -0.00001 0.00000 0.00016 0.00016 -0.00260 D71 -0.00066 0.00000 0.00000 -0.00004 -0.00004 -0.00070 D72 -3.14028 0.00000 0.00000 0.00029 0.00029 -3.13999 D73 3.13812 0.00000 0.00000 -0.00038 -0.00038 3.13774 D74 -0.00150 0.00000 0.00000 -0.00004 -0.00004 -0.00155 D75 0.00077 0.00000 0.00000 -0.00001 -0.00001 0.00076 D76 -3.13894 0.00000 0.00000 -0.00005 -0.00005 -3.13900 D77 3.14039 0.00000 0.00000 -0.00034 -0.00034 3.14005 D78 0.00068 0.00000 0.00000 -0.00038 -0.00038 0.00029 D79 0.00066 0.00000 0.00000 -0.00005 -0.00005 0.00061 D80 -3.13782 0.00000 0.00000 -0.00023 -0.00023 -3.13804 D81 3.14038 0.00000 0.00000 -0.00001 -0.00001 3.14038 D82 0.00190 0.00000 0.00000 -0.00018 -0.00018 0.00172 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.210868 0.001800 NO RMS Displacement 0.040414 0.001200 NO Predicted change in Energy=-2.606514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653016 0.071726 0.745396 2 6 0 0.683692 0.144117 0.747821 3 6 0 1.592732 0.146871 1.963637 4 1 0 2.603285 0.398555 1.607479 5 6 0 1.667929 -1.241127 2.640873 6 1 0 1.986880 -2.011389 1.927821 7 1 0 2.377027 -1.241003 3.476955 8 1 0 0.688955 -1.544808 3.029216 9 14 0 1.238984 1.565332 3.213814 10 6 0 -0.372605 1.313559 4.180669 11 1 0 -0.459592 2.059109 4.980225 12 1 0 -1.245561 1.430046 3.529219 13 1 0 -0.434981 0.322111 4.643964 14 6 0 1.166051 3.214079 2.286048 15 1 0 0.971965 4.044248 2.975320 16 1 0 2.104942 3.431907 1.763287 17 1 0 0.367287 3.200406 1.536232 18 6 0 2.687349 1.608267 4.440786 19 6 0 3.948197 2.096868 4.047208 20 6 0 5.032639 2.117043 4.925074 21 6 0 4.882139 1.645723 6.230761 22 6 0 3.643579 1.157521 6.648224 23 6 0 2.563828 1.141213 5.762359 24 1 0 1.608045 0.758699 6.113419 25 1 0 3.516929 0.790804 7.664002 26 1 0 5.724191 1.661147 6.918155 27 1 0 5.993373 2.502575 4.592451 28 1 0 4.090745 2.475155 3.036361 29 6 0 -1.508482 0.047129 -0.489972 30 1 0 -2.089328 -0.883177 -0.558036 31 1 0 -2.236560 0.869972 -0.490957 32 1 0 -0.901709 0.132411 -1.398292 33 1 0 -1.186414 -0.001008 1.694297 34 1 0 1.181379 0.216548 -0.222405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338668 0.000000 3 C 2.556001 1.518082 0.000000 4 H 3.384302 2.118629 1.100641 0.000000 5 C 3.271574 2.543869 1.546235 2.152057 0.000000 6 H 3.564624 2.781530 2.194248 2.508069 1.097030 7 H 4.285537 3.497730 2.198054 2.496855 1.096291 8 H 3.103208 2.838531 2.194095 3.076143 1.096094 9 Si 3.450160 2.899884 1.923567 2.408941 2.896285 10 C 3.663588 3.777275 3.184170 4.039116 3.614024 11 H 4.681974 4.784093 4.119283 4.849131 4.570610 12 H 3.153698 3.621023 3.486186 4.423875 4.051265 13 H 3.912679 4.057467 3.365483 4.296177 3.298229 14 C 3.944235 3.467489 3.113481 3.233151 4.497404 15 H 4.836740 4.500653 4.074113 4.221761 5.341480 16 H 4.464667 3.722995 3.330760 3.077961 4.774766 17 H 3.384534 3.172161 3.317900 3.585405 4.758057 18 C 5.212955 4.449312 3.077357 3.081898 3.521073 19 C 6.014509 5.035493 3.700266 3.262718 4.280142 20 C 7.347088 6.344701 4.948196 4.456613 5.274103 21 C 7.950133 7.067136 5.592414 5.303144 5.617148 22 C 7.381263 6.678524 5.212748 5.202629 5.071052 23 C 6.054899 5.447450 4.045000 4.220915 4.027637 24 H 5.865151 5.479214 4.194670 4.628574 4.007676 25 H 8.110031 7.501933 6.050730 6.137594 5.725327 26 H 9.016539 8.110551 6.626404 6.287883 6.570510 27 H 8.055019 6.966794 5.641422 4.982936 6.044289 28 H 5.790359 4.720082 3.579345 2.926860 4.453898 29 C 1.502852 2.519358 3.955715 4.629193 4.642346 30 H 2.161891 3.232682 4.580110 5.324746 4.947537 31 H 2.161800 3.254121 4.605582 5.296203 5.432322 32 H 2.158919 2.668226 4.186289 4.624984 4.980411 33 H 1.090970 2.100993 2.796080 3.811693 3.252871 34 H 2.079091 1.092830 2.225500 2.324526 3.249601 6 7 8 9 10 6 H 0.000000 7 H 1.773563 0.000000 8 H 1.765043 1.772669 0.000000 9 Si 3.873766 3.039721 3.163792 0.000000 10 C 4.658087 3.818570 3.259297 1.896159 0.000000 11 H 5.645472 4.604016 4.256033 2.499837 1.096677 12 H 4.985642 4.501152 3.583589 2.508136 1.095449 13 H 4.322969 3.422370 2.712200 2.528455 1.096131 14 C 5.301660 4.767858 4.840137 1.893260 3.093384 15 H 6.228808 5.491786 5.596477 2.504636 3.273744 16 H 5.447063 4.984654 5.326847 2.517542 4.058248 17 H 5.471675 5.247053 4.984930 2.499520 3.331768 18 C 4.461789 3.023840 3.990989 1.898701 3.085098 19 C 5.021588 3.732981 4.992071 2.883906 4.393258 20 C 5.941728 4.519491 5.989242 4.198168 5.515106 21 C 6.346045 4.710862 6.165401 4.730857 5.650269 22 C 5.921896 4.173011 5.397185 4.212311 4.716239 23 C 4.997545 3.306496 4.266138 2.903476 3.339773 24 H 5.033501 3.397217 3.957674 3.032256 2.822475 25 H 6.564838 4.791552 5.910479 5.058963 5.247414 26 H 7.235914 5.609620 7.124296 5.817938 6.692201 27 H 6.597584 5.323219 6.852872 5.038182 6.489144 28 H 5.077814 4.115919 5.266150 2.998635 4.751867 29 C 4.722370 5.700261 4.443836 4.855053 4.970810 30 H 4.905897 6.029720 4.585302 5.594615 5.498011 31 H 5.655986 6.440941 5.175077 5.127207 5.049276 32 H 4.899270 6.033606 4.994607 5.282740 5.727117 33 H 3.763769 4.172956 2.771703 3.262653 2.927869 34 H 3.199377 4.152023 3.730670 3.691902 4.796391 11 12 13 14 15 11 H 0.000000 12 H 1.766037 0.000000 13 H 1.769418 1.768394 0.000000 14 C 3.351904 3.247171 4.060363 0.000000 15 H 3.163823 3.472503 4.314878 1.096333 0.000000 16 H 4.337062 4.283905 4.941694 1.096470 1.768509 17 H 3.721206 3.115678 4.311173 1.095644 1.774452 18 C 3.224514 4.041101 3.382960 3.088021 3.320261 19 C 4.505613 5.261947 4.766354 3.477094 3.714727 20 C 5.492814 6.468089 5.761569 4.808165 4.899463 21 C 5.501710 6.700265 5.704528 5.641791 5.624969 22 C 4.520077 5.805700 4.620565 5.421822 5.381537 23 C 3.255047 4.425131 3.303724 4.281972 4.327728 24 H 2.692642 3.907923 2.554185 4.568700 4.587712 25 H 4.962255 6.339272 4.995788 6.349903 6.248638 26 H 6.492543 7.753434 6.700773 6.681665 6.618819 27 H 6.479798 7.394792 6.788284 5.397107 5.496036 28 H 4.965609 5.459975 5.263286 3.108507 3.491786 29 C 5.922102 4.258578 5.252172 4.988887 5.842759 30 H 6.479617 4.771646 5.590205 5.955990 6.792322 31 H 5.874138 4.178227 5.469301 4.978389 5.690847 32 H 6.677808 5.107099 6.063223 5.229404 6.159676 33 H 3.945843 2.327736 3.060979 4.027535 4.760642 34 H 5.758054 4.630043 5.128870 3.908678 4.992052 16 17 18 19 20 16 H 0.000000 17 H 1.767652 0.000000 18 C 3.291484 4.044011 0.000000 19 C 3.224317 4.510622 1.408323 0.000000 20 C 4.505239 5.867149 2.448219 1.395375 0.000000 21 C 5.555322 6.696232 2.832404 2.417370 1.396284 22 C 5.603825 6.406241 2.447515 2.782166 2.412347 23 C 4.631462 5.188951 1.407108 2.402394 2.783580 24 H 5.129971 5.334047 2.164339 3.396504 3.871060 25 H 6.617218 7.299040 3.427181 3.869495 3.399708 26 H 6.542723 7.747956 3.919510 3.403871 2.158346 27 H 4.897727 6.440519 3.428204 2.155141 1.087328 28 H 2.545488 4.079279 2.166432 1.088684 2.140712 29 C 5.439737 4.191321 6.659919 7.386663 8.740340 30 H 6.449837 5.205436 7.349297 8.157246 9.475666 31 H 5.522116 4.039856 7.007999 7.768619 9.150401 32 H 5.470119 4.431069 7.011014 7.552096 8.896078 33 H 4.756332 3.562025 5.013881 6.025073 7.321248 34 H 3.890305 3.557943 5.094132 5.424065 6.703777 21 22 23 24 25 21 C 0.000000 22 C 1.395223 0.000000 23 C 2.418367 1.396741 0.000000 24 H 3.394152 2.142072 1.087695 0.000000 25 H 2.156123 1.087348 2.155791 2.459507 0.000000 26 H 1.087106 2.157649 3.405009 4.290066 2.487124 27 H 2.157103 3.399544 3.870887 4.958381 4.300855 28 H 3.393884 3.870617 3.397344 4.310256 4.957960 29 C 9.410834 8.873024 7.541377 7.336474 9.607034 30 H 10.054076 9.431907 8.105394 7.802220 10.091295 31 H 9.821362 9.253465 7.888045 7.642719 9.980594 32 H 9.692546 9.298221 8.018887 7.944615 10.103613 33 H 7.753615 7.015156 5.649611 5.283445 7.641058 34 H 7.575059 7.358900 6.211568 6.373276 8.244997 26 27 28 29 30 26 H 0.000000 27 H 2.487842 0.000000 28 H 4.289415 2.458081 0.000000 29 C 10.478404 9.388188 7.048524 0.000000 30 H 11.109370 10.164689 7.898823 1.098856 0.000000 31 H 10.903873 9.810108 7.419796 1.098713 1.760599 32 H 10.742573 9.436569 7.076666 1.095670 1.774230 33 H 8.820879 8.137356 5.981716 2.208410 2.581953 34 H 8.585546 7.180811 4.917853 2.708440 3.466925 31 32 33 34 31 H 0.000000 32 H 1.774565 0.000000 33 H 2.576189 3.108531 0.000000 34 H 3.490185 2.393542 3.054099 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2871877 0.3013614 0.2985056 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3910658051 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.005600 0.018253 -0.001471 Rot= 0.999999 -0.001287 -0.000403 -0.000565 Ang= -0.17 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939126480 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122753 -0.002095258 -0.000035053 2 6 -0.000056600 0.003149511 0.000318632 3 6 -0.000495241 0.001456310 -0.000090921 4 1 0.000461772 -0.002148463 -0.000262408 5 6 -0.000048200 -0.000008543 0.000078029 6 1 0.000007725 -0.000038037 -0.000031060 7 1 -0.000001434 0.000009356 -0.000058882 8 1 0.000021408 0.000067789 -0.000032254 9 14 -0.000049784 0.000037718 0.000031847 10 6 0.000044156 0.000012869 0.000013501 11 1 0.000008286 -0.000012921 0.000007733 12 1 0.000013623 0.000004659 -0.000050487 13 1 -0.000044835 -0.000016184 -0.000007330 14 6 -0.000040939 -0.000024854 0.000021028 15 1 0.000010346 -0.000013729 -0.000017298 16 1 0.000004457 -0.000004904 -0.000005291 17 1 0.000003929 0.000017998 -0.000004786 18 6 -0.000033046 -0.000046451 0.000077216 19 6 0.000120346 0.000052007 0.000002126 20 6 -0.000027782 0.000028648 -0.000054588 21 6 -0.000019502 0.000015824 -0.000002839 22 6 0.000002831 -0.000022024 0.000016316 23 6 -0.000044987 -0.000016732 0.000001950 24 1 0.000004234 0.000014992 0.000007230 25 1 -0.000015529 -0.000001863 -0.000001518 26 1 -0.000002365 -0.000007803 -0.000011084 27 1 0.000013497 -0.000007795 -0.000007870 28 1 0.000014369 0.000004798 -0.000029594 29 6 0.000021576 0.000038995 -0.000005512 30 1 -0.000018564 -0.000009757 -0.000015276 31 1 -0.000019971 0.000004877 0.000008816 32 1 -0.000023798 -0.000032193 0.000002620 33 1 -0.000097338 -0.000186390 -0.000003255 34 1 0.000164607 -0.000222449 0.000140261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149511 RMS 0.000463596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001800957 RMS 0.000222762 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-04 DEPred=-2.61D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.0527D-01 6.2660D-01 Trust test= 9.73D-01 RLast= 2.09D-01 DXMaxT set to 6.27D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00124 0.00158 0.00252 0.00258 Eigenvalues --- 0.00297 0.00888 0.01220 0.01923 0.02020 Eigenvalues --- 0.02101 0.02136 0.02154 0.02412 0.02505 Eigenvalues --- 0.02601 0.02644 0.02745 0.02817 0.03094 Eigenvalues --- 0.03457 0.03463 0.03596 0.04157 0.04287 Eigenvalues --- 0.05026 0.05190 0.05324 0.05407 0.05476 Eigenvalues --- 0.07033 0.07136 0.08512 0.08966 0.11692 Eigenvalues --- 0.11780 0.12409 0.12633 0.12814 0.13106 Eigenvalues --- 0.13598 0.14222 0.14340 0.14420 0.14786 Eigenvalues --- 0.14948 0.15041 0.15737 0.15989 0.16027 Eigenvalues --- 0.16039 0.16079 0.16216 0.16554 0.16767 Eigenvalues --- 0.17250 0.18266 0.18751 0.19375 0.19530 Eigenvalues --- 0.19820 0.20326 0.21894 0.22044 0.23440 Eigenvalues --- 0.28255 0.32113 0.32259 0.33423 0.33692 Eigenvalues --- 0.33803 0.33821 0.33909 0.33931 0.34014 Eigenvalues --- 0.34074 0.34085 0.34190 0.34337 0.34424 Eigenvalues --- 0.34687 0.34940 0.35105 0.35125 0.35129 Eigenvalues --- 0.35162 0.35178 0.35863 0.36574 0.41431 Eigenvalues --- 0.41543 0.45504 0.45731 0.46597 0.59734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.21546687D-06 EMin= 6.61688535D-04 Quartic linear search produced a step of 0.01743. Iteration 1 RMS(Cart)= 0.00580414 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52972 0.00014 -0.00002 0.00015 0.00014 2.52985 R2 2.83998 0.00003 0.00000 0.00013 0.00013 2.84011 R3 2.06163 0.00006 0.00000 0.00012 0.00012 2.06176 R4 2.86876 -0.00038 0.00003 -0.00131 -0.00128 2.86748 R5 2.06515 -0.00006 0.00001 -0.00015 -0.00014 2.06501 R6 2.07991 0.00002 0.00001 -0.00001 0.00000 2.07991 R7 2.92196 -0.00005 0.00003 0.00005 0.00008 2.92204 R8 3.63501 0.00000 -0.00002 0.00025 0.00023 3.63525 R9 2.07309 0.00005 0.00000 0.00016 0.00016 2.07324 R10 2.07169 -0.00005 0.00000 -0.00021 -0.00021 2.07148 R11 2.07132 -0.00005 0.00000 -0.00013 -0.00013 2.07119 R12 3.58322 -0.00003 0.00003 -0.00020 -0.00017 3.58305 R13 3.57774 -0.00002 0.00000 -0.00002 -0.00002 3.57772 R14 3.58802 0.00001 0.00001 -0.00001 0.00000 3.58802 R15 2.07242 0.00000 0.00000 -0.00009 -0.00009 2.07233 R16 2.07010 0.00002 0.00000 0.00005 0.00005 2.07015 R17 2.07139 0.00001 0.00000 0.00003 0.00003 2.07142 R18 2.07177 -0.00002 0.00000 -0.00007 -0.00007 2.07170 R19 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07202 R20 2.07047 0.00000 0.00000 0.00003 0.00003 2.07049 R21 2.66134 0.00011 -0.00001 0.00033 0.00033 2.66167 R22 2.65905 -0.00001 0.00000 -0.00009 -0.00009 2.65896 R23 2.63688 -0.00006 0.00000 -0.00020 -0.00020 2.63668 R24 2.05732 0.00003 0.00000 0.00009 0.00008 2.05740 R25 2.63859 0.00003 0.00000 0.00013 0.00012 2.63872 R26 2.05475 0.00001 0.00000 0.00003 0.00003 2.05478 R27 2.63659 0.00003 0.00000 0.00001 0.00001 2.63660 R28 2.05433 -0.00001 0.00000 -0.00002 -0.00002 2.05431 R29 2.63946 -0.00001 0.00000 0.00004 0.00004 2.63950 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05545 -0.00001 0.00000 0.00000 0.00000 2.05545 R32 2.07654 0.00002 0.00000 0.00007 0.00007 2.07660 R33 2.07627 0.00002 -0.00001 0.00008 0.00008 2.07634 R34 2.07052 -0.00002 0.00000 -0.00008 -0.00008 2.07044 A1 2.17824 0.00002 0.00000 0.00020 0.00020 2.17844 A2 2.08316 0.00008 -0.00001 0.00065 0.00064 2.08379 A3 2.02147 -0.00011 0.00001 -0.00089 -0.00088 2.02058 A4 2.21365 0.00012 0.00003 0.00082 0.00084 2.21449 A5 2.04510 0.00016 0.00000 0.00090 0.00089 2.04599 A6 2.02441 -0.00027 0.00000 -0.00169 -0.00171 2.02270 A7 1.86612 0.00006 -0.00004 0.00105 0.00099 1.86711 A8 1.95873 -0.00027 -0.00030 -0.00023 -0.00053 1.95819 A9 1.99515 0.00023 0.00047 -0.00065 -0.00018 1.99498 A10 1.87795 -0.00059 -0.00057 0.00056 -0.00001 1.87794 A11 1.78292 0.00058 0.00046 -0.00032 0.00014 1.78306 A12 1.96734 0.00001 -0.00001 -0.00023 -0.00023 1.96711 A13 1.93878 0.00002 0.00001 0.00000 0.00002 1.93880 A14 1.94484 -0.00001 0.00002 -0.00008 -0.00006 1.94478 A15 1.93954 -0.00008 -0.00005 -0.00049 -0.00054 1.93900 A16 1.88360 0.00000 -0.00001 0.00013 0.00011 1.88372 A17 1.87070 0.00003 0.00000 0.00008 0.00008 1.87078 A18 1.88339 0.00005 0.00003 0.00040 0.00043 1.88382 A19 1.97120 -0.00001 0.00014 -0.00026 -0.00012 1.97108 A20 1.90792 0.00002 0.00001 -0.00050 -0.00049 1.90743 A21 1.87170 -0.00003 -0.00009 -0.00026 -0.00035 1.87135 A22 1.91003 -0.00002 0.00001 -0.00037 -0.00036 1.90966 A23 1.89846 0.00004 -0.00008 0.00099 0.00091 1.89937 A24 1.90325 0.00000 0.00000 0.00045 0.00045 1.90370 A25 1.92720 0.00001 -0.00004 0.00045 0.00041 1.92761 A26 1.93901 -0.00008 0.00008 -0.00174 -0.00167 1.93734 A27 1.96490 0.00006 -0.00001 0.00072 0.00070 1.96560 A28 1.87347 0.00003 -0.00002 0.00044 0.00042 1.87388 A29 1.87783 -0.00002 -0.00001 0.00021 0.00020 1.87804 A30 1.87778 0.00000 0.00000 -0.00003 -0.00003 1.87775 A31 1.93709 0.00000 0.00000 0.00002 0.00002 1.93711 A32 1.95374 -0.00001 -0.00001 -0.00011 -0.00012 1.95362 A33 1.93112 0.00003 -0.00001 0.00014 0.00013 1.93125 A34 1.87644 0.00000 0.00001 -0.00002 -0.00002 1.87642 A35 1.88667 -0.00001 0.00001 -0.00001 0.00000 1.88667 A36 1.87597 -0.00001 -0.00001 -0.00001 -0.00002 1.87595 A37 2.10620 -0.00003 0.00001 -0.00012 -0.00011 2.10609 A38 2.13231 -0.00001 0.00000 -0.00013 -0.00013 2.13218 A39 2.04455 0.00004 -0.00001 0.00023 0.00023 2.04477 A40 2.12349 -0.00002 0.00000 -0.00014 -0.00014 2.12336 A41 2.09124 0.00002 0.00000 0.00009 0.00009 2.09132 A42 2.06845 0.00000 0.00000 0.00005 0.00005 2.06850 A43 2.09400 -0.00002 0.00000 -0.00008 -0.00008 2.09392 A44 2.09365 0.00001 0.00000 0.00008 0.00008 2.09373 A45 2.09553 0.00001 0.00000 0.00001 0.00001 2.09554 A46 2.08701 0.00004 0.00000 0.00020 0.00020 2.08721 A47 2.09787 -0.00002 0.00000 -0.00012 -0.00011 2.09776 A48 2.09830 -0.00002 0.00000 -0.00008 -0.00008 2.09822 A49 2.09505 -0.00001 0.00000 -0.00006 -0.00006 2.09499 A50 2.09546 0.00002 0.00000 0.00012 0.00012 2.09558 A51 2.09268 -0.00001 0.00000 -0.00006 -0.00006 2.09262 A52 2.12227 -0.00003 0.00000 -0.00015 -0.00014 2.12213 A53 2.09094 0.00002 0.00000 0.00011 0.00011 2.09105 A54 2.06997 0.00001 0.00000 0.00004 0.00004 2.07000 A55 1.94514 0.00002 0.00000 -0.00004 -0.00004 1.94510 A56 1.94517 -0.00001 0.00000 -0.00016 -0.00016 1.94501 A57 1.94438 0.00003 0.00000 0.00039 0.00039 1.94476 A58 1.85845 -0.00001 0.00000 -0.00020 -0.00019 1.85826 A59 1.88313 -0.00003 0.00000 -0.00013 -0.00012 1.88300 A60 1.88383 0.00001 0.00000 0.00011 0.00011 1.88394 D1 -3.12098 0.00044 0.00054 0.00044 0.00098 -3.11999 D2 0.02914 -0.00055 -0.00042 -0.00375 -0.00417 0.02497 D3 -0.00786 0.00038 0.00058 -0.00168 -0.00110 -0.00896 D4 -3.14093 -0.00061 -0.00039 -0.00587 -0.00626 3.13600 D5 2.06871 -0.00002 -0.00004 0.00230 0.00226 2.07097 D6 -2.14090 -0.00003 -0.00004 0.00192 0.00188 -2.13902 D7 -0.03564 -0.00001 -0.00004 0.00222 0.00218 -0.03346 D8 -1.04531 0.00004 -0.00007 0.00433 0.00425 -1.04105 D9 1.02827 0.00002 -0.00007 0.00395 0.00388 1.03214 D10 3.13353 0.00004 -0.00008 0.00425 0.00417 3.13770 D11 -2.96706 -0.00180 0.00000 0.00000 0.00000 -2.96706 D12 1.26089 -0.00097 0.00090 -0.00121 -0.00030 1.26059 D13 -1.00762 -0.00094 0.00076 -0.00008 0.00068 -1.00694 D14 0.16610 -0.00082 0.00095 0.00416 0.00511 0.17120 D15 -1.88914 0.00001 0.00185 0.00295 0.00480 -1.88434 D16 2.12553 0.00004 0.00171 0.00408 0.00579 2.13132 D17 0.97622 -0.00019 -0.00026 -0.00378 -0.00404 0.97218 D18 3.07715 -0.00019 -0.00026 -0.00367 -0.00393 3.07322 D19 -1.10486 -0.00019 -0.00024 -0.00356 -0.00380 -1.10866 D20 -1.07197 0.00025 0.00034 -0.00528 -0.00494 -1.07691 D21 1.02896 0.00026 0.00034 -0.00517 -0.00483 1.02413 D22 3.13013 0.00026 0.00036 -0.00506 -0.00470 3.12543 D23 -3.02422 -0.00010 0.00012 -0.00511 -0.00498 -3.02920 D24 -0.92329 -0.00010 0.00013 -0.00500 -0.00487 -0.92816 D25 1.17788 -0.00010 0.00014 -0.00489 -0.00474 1.17314 D26 1.25418 -0.00026 0.00010 -0.00625 -0.00616 1.24802 D27 -0.87669 -0.00023 -0.00002 -0.00524 -0.00526 -0.88195 D28 -2.93777 -0.00023 0.00003 -0.00535 -0.00533 -2.94310 D29 -3.02035 0.00027 0.00052 -0.00549 -0.00497 -3.02532 D30 1.13196 0.00029 0.00040 -0.00448 -0.00408 1.12789 D31 -0.92911 0.00029 0.00044 -0.00459 -0.00415 -0.93326 D32 -1.01007 -0.00009 0.00010 -0.00512 -0.00501 -1.01508 D33 -3.14094 -0.00007 -0.00001 -0.00410 -0.00411 3.13813 D34 1.08117 -0.00007 0.00003 -0.00422 -0.00419 1.07699 D35 2.99473 0.00000 -0.00046 -0.00503 -0.00548 2.98924 D36 -1.21182 -0.00001 -0.00046 -0.00530 -0.00576 -1.21759 D37 0.89559 -0.00003 -0.00042 -0.00609 -0.00650 0.88909 D38 -1.15877 0.00000 -0.00034 -0.00612 -0.00645 -1.16522 D39 0.91786 -0.00001 -0.00034 -0.00639 -0.00673 0.91113 D40 3.02528 -0.00003 -0.00030 -0.00718 -0.00747 3.01780 D41 0.91894 0.00001 -0.00038 -0.00520 -0.00558 0.91336 D42 2.99557 0.00001 -0.00038 -0.00548 -0.00586 2.98971 D43 -1.18020 -0.00001 -0.00034 -0.00626 -0.00660 -1.18680 D44 -3.13495 0.00001 0.00002 0.00060 0.00062 -3.13432 D45 -1.03826 0.00000 0.00003 0.00051 0.00053 -1.03773 D46 1.05374 0.00000 0.00001 0.00051 0.00052 1.05426 D47 0.98103 0.00003 -0.00017 0.00151 0.00134 0.98237 D48 3.07771 0.00002 -0.00017 0.00142 0.00125 3.07896 D49 -1.11347 0.00002 -0.00018 0.00142 0.00124 -1.11223 D50 -1.09372 -0.00001 -0.00008 0.00026 0.00018 -1.09354 D51 1.00297 -0.00002 -0.00007 0.00016 0.00009 1.00306 D52 3.09497 -0.00002 -0.00009 0.00017 0.00008 3.09505 D53 1.27219 0.00000 0.00005 -0.00243 -0.00239 1.26980 D54 -1.85153 0.00001 0.00004 -0.00147 -0.00143 -1.85296 D55 -2.87386 -0.00001 0.00012 -0.00233 -0.00221 -2.87607 D56 0.28560 0.00000 0.00011 -0.00136 -0.00125 0.28435 D57 -0.79191 -0.00001 0.00008 -0.00193 -0.00185 -0.79376 D58 2.36755 0.00000 0.00008 -0.00097 -0.00089 2.36666 D59 -3.12255 0.00001 -0.00001 0.00101 0.00100 -3.12155 D60 0.02411 0.00000 0.00000 0.00062 0.00061 0.02472 D61 0.00205 0.00001 0.00000 0.00009 0.00009 0.00213 D62 -3.13448 -0.00001 0.00000 -0.00030 -0.00030 -3.13478 D63 3.12234 -0.00002 0.00001 -0.00121 -0.00120 3.12115 D64 -0.02222 -0.00001 0.00001 -0.00104 -0.00102 -0.02324 D65 -0.00198 -0.00001 0.00000 -0.00027 -0.00027 -0.00224 D66 3.13665 -0.00001 0.00001 -0.00010 -0.00009 3.13655 D67 -0.00075 0.00000 0.00000 0.00008 0.00009 -0.00066 D68 -3.13919 -0.00001 0.00001 -0.00045 -0.00044 -3.13963 D69 3.13584 0.00001 0.00000 0.00047 0.00047 3.13631 D70 -0.00260 0.00000 0.00000 -0.00006 -0.00006 -0.00266 D71 -0.00070 0.00000 0.00000 -0.00008 -0.00008 -0.00078 D72 -3.13999 -0.00001 0.00001 -0.00052 -0.00051 -3.14050 D73 3.13774 0.00001 -0.00001 0.00045 0.00045 3.13819 D74 -0.00155 0.00000 0.00000 0.00002 0.00002 -0.00153 D75 0.00076 0.00000 0.00000 -0.00010 -0.00010 0.00067 D76 -3.13900 0.00000 0.00000 -0.00005 -0.00005 -3.13904 D77 3.14005 0.00001 -0.00001 0.00034 0.00033 3.14039 D78 0.00029 0.00001 -0.00001 0.00039 0.00038 0.00068 D79 0.00061 0.00000 0.00000 0.00028 0.00028 0.00089 D80 -3.13804 0.00000 0.00000 0.00011 0.00011 -3.13794 D81 3.14038 0.00001 0.00000 0.00023 0.00023 3.14060 D82 0.00172 0.00000 0.00000 0.00006 0.00006 0.00178 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.022537 0.001800 NO RMS Displacement 0.005807 0.001200 NO Predicted change in Energy=-3.190204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653924 0.069741 0.748722 2 6 0 0.682656 0.145751 0.748501 3 6 0 1.594691 0.151171 1.961216 4 1 0 2.603927 0.405494 1.603208 5 6 0 1.674736 -1.236753 2.638139 6 1 0 1.989524 -2.007039 1.923138 7 1 0 2.388953 -1.236141 3.469710 8 1 0 0.698128 -1.540375 3.032250 9 14 0 1.239526 1.568337 3.212648 10 6 0 -0.373950 1.316156 4.176070 11 1 0 -0.459781 2.056967 4.980080 12 1 0 -1.244671 1.440090 3.522959 13 1 0 -0.441317 0.321959 4.632769 14 6 0 1.167924 3.217675 2.285855 15 1 0 0.973720 4.047489 2.975464 16 1 0 2.107342 3.435362 1.763989 17 1 0 0.369760 3.204899 1.535364 18 6 0 2.686678 1.609233 4.441117 19 6 0 3.948940 2.095391 4.048425 20 6 0 5.032700 2.112909 4.927023 21 6 0 4.880150 1.641264 6.232424 22 6 0 3.640303 1.155508 6.648939 23 6 0 2.561052 1.142017 5.762386 24 1 0 1.604183 0.761488 6.112646 25 1 0 3.512154 0.788549 7.664442 26 1 0 5.721865 1.654196 6.920261 27 1 0 5.994653 2.496127 4.595195 28 1 0 4.093082 2.473435 3.037665 29 6 0 -1.511972 0.041477 -0.484860 30 1 0 -2.092162 -0.889525 -0.549470 31 1 0 -2.240973 0.863556 -0.485948 32 1 0 -0.907543 0.125173 -1.394839 33 1 0 -1.185828 -0.005411 1.698347 34 1 0 1.179349 0.214460 -0.222424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338740 0.000000 3 C 2.555982 1.517404 0.000000 4 H 3.384741 2.118790 1.100639 0.000000 5 C 3.271007 2.542887 1.546275 2.152081 0.000000 6 H 3.560911 2.778881 2.194360 2.510013 1.097114 7 H 4.285814 3.496577 2.197962 2.494996 1.096182 8 H 3.104032 2.838797 2.193688 3.075815 1.096026 9 Si 3.449909 2.899288 1.923690 2.409167 2.896204 10 C 3.657684 3.772863 3.184072 4.039390 3.616586 11 H 4.678798 4.781649 4.119035 4.849425 4.570497 12 H 3.150117 3.617668 3.487454 4.423521 4.058490 13 H 3.898030 4.047456 3.363286 4.296362 3.299366 14 C 3.948594 3.469244 3.113032 3.230552 4.496987 15 H 4.840464 4.501960 4.073770 4.219572 5.341201 16 H 4.470208 3.725920 3.329808 3.074499 4.772834 17 H 3.390568 3.174184 3.317690 3.582286 4.758923 18 C 5.211856 4.448965 3.077059 3.083758 3.517726 19 C 6.014787 5.035792 3.698503 3.262499 4.273652 20 C 7.346457 6.344496 4.946143 4.456674 5.266417 21 C 7.947745 7.066039 5.590870 5.304522 5.610396 22 C 7.377794 6.677009 5.212290 5.205381 5.066842 23 C 6.051667 5.446095 4.045308 4.224105 4.025546 24 H 5.860823 5.477444 4.196063 4.632629 4.008759 25 H 8.105559 7.499966 6.050595 6.140860 5.722035 26 H 9.013827 8.109232 6.624558 6.289026 6.563034 27 H 8.055202 6.966967 5.638823 4.981943 6.035408 28 H 5.792329 4.721163 3.576815 2.924317 4.446742 29 C 1.502920 2.519612 3.955588 4.629596 4.641347 30 H 2.161948 3.233596 4.580336 5.325819 4.946811 31 H 2.161776 3.253724 4.605261 5.295984 5.431758 32 H 2.159223 2.668907 4.186282 4.625720 4.978747 33 H 1.091035 2.101497 2.797303 3.813152 3.253035 34 H 2.079653 1.092758 2.223690 2.323542 3.245651 6 7 8 9 10 6 H 0.000000 7 H 1.773616 0.000000 8 H 1.765108 1.772800 0.000000 9 Si 3.874100 3.041769 3.160656 0.000000 10 C 4.658899 3.827113 3.258442 1.896070 0.000000 11 H 5.644478 4.608802 4.251548 2.500043 1.096631 12 H 4.990205 4.513122 3.591439 2.506785 1.095476 13 H 4.321495 3.433775 2.707080 2.528920 1.096148 14 C 5.301342 4.767483 4.839096 1.893248 3.092905 15 H 6.228689 5.492168 5.594945 2.504617 3.273813 16 H 5.446002 4.981137 5.324690 2.517439 4.057829 17 H 5.471591 5.248016 4.986594 2.499622 3.330733 18 C 4.461353 3.021329 3.982370 1.898700 3.086031 19 C 5.018575 3.723920 4.981886 2.883962 4.394414 20 C 5.937863 4.508802 5.977054 4.198072 5.516395 21 C 6.343168 4.702989 6.152499 4.730593 5.651535 22 C 5.921146 4.170535 5.385594 4.212156 4.717533 23 C 4.998302 3.307811 4.256684 2.903333 3.340802 24 H 5.036389 3.404629 3.950741 3.032156 2.823295 25 H 6.564777 4.791319 5.899139 5.058793 5.248706 26 H 7.232306 5.600773 7.110545 5.817657 6.693565 27 H 6.592379 5.310142 6.840273 5.038201 6.490540 28 H 5.073636 4.105079 5.257035 2.998767 4.752855 29 C 4.717557 5.699837 4.444869 4.855265 4.964289 30 H 4.901304 6.029456 4.586724 5.594171 5.490720 31 H 5.651647 6.441442 5.176380 5.127397 5.042324 32 H 4.893699 6.031906 4.995132 5.284085 5.721729 33 H 3.760306 4.175102 2.772129 3.263760 2.923149 34 H 3.192942 4.147196 3.728796 3.692738 4.793039 11 12 13 14 15 11 H 0.000000 12 H 1.766293 0.000000 13 H 1.769525 1.768410 0.000000 14 C 3.354924 3.242043 4.059906 0.000000 15 H 3.167900 3.466920 4.316083 1.096298 0.000000 16 H 4.339738 4.279144 4.941542 1.096466 1.768465 17 H 3.724507 3.109898 4.308492 1.095657 1.774433 18 C 3.223530 4.040684 3.387944 3.088504 3.320761 19 C 4.506248 5.261095 4.770836 3.478538 3.716701 20 C 5.493022 6.467570 5.767058 4.809654 4.901683 21 C 5.500548 6.700380 5.711171 5.642792 5.626535 22 C 4.517566 5.806523 4.628107 5.422333 5.382252 23 C 3.251856 4.425766 3.311005 4.281989 4.327623 24 H 2.687176 3.909341 2.562673 4.568097 4.586633 25 H 4.958926 6.340645 5.003867 6.350218 6.249068 26 H 6.491477 7.753717 6.707629 6.682856 6.620737 27 H 6.480796 7.394100 6.793389 5.399167 5.499093 28 H 4.967391 5.458472 5.266306 3.110572 3.494558 29 C 5.919026 4.253256 5.235943 4.994690 5.848131 30 H 6.474751 4.767602 5.572125 5.961234 6.796977 31 H 5.871485 4.170893 5.452830 4.984510 5.696758 32 H 6.676219 5.101705 6.048814 5.236280 6.166300 33 H 3.943389 2.328551 3.045045 4.034054 4.766621 34 H 5.757397 4.626655 5.119669 3.912913 4.996086 16 17 18 19 20 16 H 0.000000 17 H 1.767647 0.000000 18 C 3.292019 4.044460 0.000000 19 C 3.225779 4.511875 1.408496 0.000000 20 C 4.506815 5.868458 2.448185 1.395269 0.000000 21 C 5.556452 6.697084 2.832159 2.417278 1.396350 22 C 5.604501 6.406645 2.447395 2.782320 2.412547 23 C 4.631680 5.188926 1.407062 2.402668 2.783794 24 H 5.129677 5.333439 2.164366 3.396791 3.871275 25 H 6.617738 7.299246 3.427063 3.869650 3.399920 26 H 6.544041 7.748989 3.919252 3.403727 2.158325 27 H 4.899906 6.442387 3.428268 2.155108 1.087345 28 H 2.547688 4.081063 2.166678 1.088729 2.140685 29 C 5.447495 4.198745 6.659712 7.388558 8.741397 30 H 6.456978 5.212667 7.347589 8.157529 9.474716 31 H 5.530302 4.047656 7.008120 7.771292 9.152456 32 H 5.479514 4.438728 7.012791 7.556210 8.899635 33 H 4.763212 3.571065 5.012601 6.025121 7.319953 34 H 3.896308 3.562019 5.095689 5.426664 6.705909 21 22 23 24 25 21 C 0.000000 22 C 1.395229 0.000000 23 C 2.418346 1.396761 0.000000 24 H 3.394158 2.142113 1.087696 0.000000 25 H 2.156203 1.087349 2.155772 2.459504 0.000000 26 H 1.087093 2.157592 3.404958 4.290044 2.487161 27 H 2.157180 3.399719 3.871120 4.958615 4.301035 28 H 3.393887 3.870819 3.397631 4.310556 4.958163 29 C 9.409593 8.870067 7.538487 7.331843 9.602660 30 H 10.050477 9.426580 8.100560 7.795678 10.084277 31 H 9.820984 9.251014 7.885344 7.637872 9.976621 32 H 9.693866 9.297680 8.018166 7.942040 10.101701 33 H 7.750192 7.010538 5.645539 5.278100 7.635162 34 H 7.576064 7.359177 6.211876 6.372820 8.244647 26 27 28 29 30 26 H 0.000000 27 H 2.487809 0.000000 28 H 4.289364 2.458127 0.000000 29 C 10.476883 9.390510 7.052604 0.000000 30 H 11.105242 10.164978 7.901536 1.098891 0.000000 31 H 10.903386 9.813707 7.424810 1.098753 1.760532 32 H 10.743735 9.441516 7.082914 1.095628 1.774143 33 H 8.816967 8.136874 5.983756 2.207931 2.579879 34 H 8.586340 7.183495 4.921482 2.709613 3.468216 31 32 33 34 31 H 0.000000 32 H 1.774635 0.000000 33 H 2.576738 3.108422 0.000000 34 H 3.491328 2.395339 3.054793 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2870646 0.3014722 0.2985820 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4508365389 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000197 0.001073 -0.000228 Rot= 1.000000 -0.000005 0.000058 0.000072 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939129571 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132808 -0.002195319 -0.000075928 2 6 -0.000108774 0.002876492 0.000057609 3 6 -0.000456109 0.001457522 0.000358921 4 1 0.000428997 -0.002140250 -0.000331924 5 6 -0.000027561 0.000002975 -0.000005930 6 1 0.000000182 -0.000001025 0.000000690 7 1 -0.000001842 -0.000000338 0.000002905 8 1 0.000007342 -0.000007041 0.000004642 9 14 0.000020479 -0.000016111 -0.000016345 10 6 0.000035461 -0.000018357 -0.000032095 11 1 -0.000017368 0.000005975 0.000011278 12 1 -0.000010497 0.000011269 0.000012000 13 1 -0.000007969 0.000003305 0.000011245 14 6 -0.000014577 -0.000020714 0.000022382 15 1 -0.000000167 0.000010953 -0.000009308 16 1 0.000010505 0.000001226 -0.000002922 17 1 0.000001369 0.000008773 0.000002041 18 6 0.000002567 0.000007959 -0.000008151 19 6 -0.000017654 0.000002936 -0.000005199 20 6 0.000003967 -0.000006864 0.000012044 21 6 0.000000368 -0.000003651 -0.000002603 22 6 0.000003800 0.000011539 -0.000000987 23 6 -0.000000266 -0.000001896 0.000000230 24 1 -0.000002104 0.000005363 -0.000007759 25 1 -0.000000078 0.000002685 -0.000000377 26 1 0.000002466 0.000004799 0.000001257 27 1 -0.000000887 0.000001662 0.000004858 28 1 -0.000005806 0.000001140 -0.000000396 29 6 0.000005291 -0.000012076 0.000004811 30 1 0.000000184 0.000001060 -0.000004224 31 1 0.000003840 -0.000001249 -0.000001447 32 1 0.000003223 0.000001068 -0.000003334 33 1 0.000000299 0.000006475 -0.000001299 34 1 0.000008511 -0.000000287 0.000003316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876492 RMS 0.000448055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733142 RMS 0.000208807 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.09D-06 DEPred=-3.19D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.0538D+00 9.5223D-02 Trust test= 9.69D-01 RLast= 3.17D-02 DXMaxT set to 6.27D-01 ITU= 1 1 0 Eigenvalues --- 0.00066 0.00125 0.00158 0.00252 0.00263 Eigenvalues --- 0.00298 0.00878 0.01223 0.01934 0.02021 Eigenvalues --- 0.02103 0.02136 0.02155 0.02411 0.02507 Eigenvalues --- 0.02605 0.02644 0.02745 0.02827 0.03148 Eigenvalues --- 0.03425 0.03462 0.03592 0.04192 0.04302 Eigenvalues --- 0.05026 0.05191 0.05327 0.05406 0.05477 Eigenvalues --- 0.07040 0.07137 0.08519 0.08950 0.11686 Eigenvalues --- 0.11772 0.12418 0.12627 0.12839 0.13137 Eigenvalues --- 0.13630 0.14220 0.14268 0.14415 0.14744 Eigenvalues --- 0.14917 0.15038 0.15741 0.15991 0.16026 Eigenvalues --- 0.16053 0.16082 0.16217 0.16564 0.16754 Eigenvalues --- 0.17257 0.18263 0.18771 0.19316 0.19483 Eigenvalues --- 0.19813 0.20236 0.21893 0.22051 0.23437 Eigenvalues --- 0.28254 0.32110 0.32156 0.33418 0.33699 Eigenvalues --- 0.33803 0.33828 0.33909 0.33933 0.34009 Eigenvalues --- 0.34075 0.34087 0.34190 0.34331 0.34423 Eigenvalues --- 0.34687 0.34941 0.35072 0.35125 0.35129 Eigenvalues --- 0.35164 0.35175 0.35840 0.36596 0.41439 Eigenvalues --- 0.41544 0.45500 0.45754 0.46637 0.59799 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.67076777D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97168 0.02832 Iteration 1 RMS(Cart)= 0.00116607 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52985 -0.00002 0.00000 -0.00003 -0.00003 2.52982 R2 2.84011 0.00000 0.00000 0.00000 -0.00001 2.84010 R3 2.06176 0.00000 0.00000 0.00000 0.00000 2.06176 R4 2.86748 -0.00001 0.00004 -0.00006 -0.00003 2.86745 R5 2.06501 0.00000 0.00000 0.00000 0.00000 2.06502 R6 2.07991 0.00001 0.00000 0.00003 0.00003 2.07993 R7 2.92204 0.00000 0.00000 0.00000 -0.00001 2.92203 R8 3.63525 -0.00001 -0.00001 -0.00010 -0.00011 3.63514 R9 2.07324 0.00000 0.00000 0.00001 0.00000 2.07325 R10 2.07148 0.00000 0.00001 0.00001 0.00002 2.07150 R11 2.07119 0.00000 0.00000 -0.00002 -0.00002 2.07117 R12 3.58305 0.00000 0.00000 0.00000 0.00000 3.58306 R13 3.57772 -0.00001 0.00000 -0.00004 -0.00004 3.57768 R14 3.58802 -0.00001 0.00000 -0.00007 -0.00007 3.58795 R15 2.07233 0.00001 0.00000 0.00004 0.00005 2.07238 R16 2.07015 0.00000 0.00000 0.00002 0.00002 2.07017 R17 2.07142 0.00000 0.00000 0.00001 0.00001 2.07143 R18 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R19 2.07202 0.00001 0.00000 0.00004 0.00004 2.07206 R20 2.07049 0.00000 0.00000 -0.00001 -0.00001 2.07048 R21 2.66167 -0.00001 -0.00001 -0.00002 -0.00003 2.66164 R22 2.65896 -0.00001 0.00000 -0.00002 -0.00002 2.65894 R23 2.63668 0.00001 0.00001 0.00002 0.00002 2.63670 R24 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R25 2.63872 -0.00001 0.00000 -0.00001 -0.00001 2.63871 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63660 0.00000 0.00000 -0.00001 -0.00001 2.63659 R28 2.05431 0.00000 0.00000 0.00001 0.00001 2.05432 R29 2.63950 0.00000 0.00000 0.00002 0.00002 2.63951 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05545 0.00000 0.00000 -0.00001 -0.00001 2.05544 R32 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R33 2.07634 0.00000 0.00000 0.00000 -0.00001 2.07633 R34 2.07044 0.00000 0.00000 0.00001 0.00001 2.07045 A1 2.17844 -0.00002 -0.00001 -0.00011 -0.00012 2.17832 A2 2.08379 0.00001 -0.00002 0.00008 0.00006 2.08385 A3 2.02058 0.00001 0.00003 0.00003 0.00006 2.02064 A4 2.21449 0.00002 -0.00002 0.00012 0.00010 2.21458 A5 2.04599 0.00000 -0.00003 0.00005 0.00002 2.04602 A6 2.02270 -0.00002 0.00005 -0.00017 -0.00012 2.02258 A7 1.86711 0.00000 -0.00003 -0.00014 -0.00017 1.86694 A8 1.95819 -0.00021 0.00002 -0.00012 -0.00011 1.95809 A9 1.99498 0.00024 0.00001 0.00022 0.00023 1.99520 A10 1.87794 -0.00058 0.00000 0.00014 0.00014 1.87807 A11 1.78306 0.00059 0.00000 -0.00004 -0.00005 1.78301 A12 1.96711 -0.00002 0.00001 -0.00005 -0.00005 1.96706 A13 1.93880 0.00000 0.00000 0.00000 0.00000 1.93880 A14 1.94478 0.00000 0.00000 0.00001 0.00002 1.94480 A15 1.93900 0.00001 0.00002 0.00005 0.00006 1.93906 A16 1.88372 0.00000 0.00000 -0.00003 -0.00003 1.88369 A17 1.87078 0.00000 0.00000 -0.00001 -0.00001 1.87078 A18 1.88382 -0.00001 -0.00001 -0.00003 -0.00004 1.88378 A19 1.97108 0.00000 0.00000 -0.00003 -0.00002 1.97105 A20 1.90743 0.00001 0.00001 0.00015 0.00017 1.90760 A21 1.87135 0.00000 0.00001 0.00000 0.00001 1.87136 A22 1.90966 0.00000 0.00001 0.00001 0.00002 1.90968 A23 1.89937 0.00000 -0.00003 0.00004 0.00001 1.89938 A24 1.90370 -0.00001 -0.00001 -0.00017 -0.00019 1.90351 A25 1.92761 0.00001 -0.00001 0.00008 0.00007 1.92768 A26 1.93734 0.00001 0.00005 0.00007 0.00011 1.93745 A27 1.96560 0.00001 -0.00002 0.00015 0.00013 1.96573 A28 1.87388 -0.00002 -0.00001 -0.00020 -0.00021 1.87367 A29 1.87804 -0.00002 -0.00001 -0.00011 -0.00011 1.87792 A30 1.87775 -0.00001 0.00000 -0.00002 -0.00001 1.87774 A31 1.93711 0.00002 0.00000 0.00009 0.00009 1.93721 A32 1.95362 -0.00001 0.00000 -0.00012 -0.00012 1.95350 A33 1.93125 0.00001 0.00000 0.00017 0.00017 1.93142 A34 1.87642 -0.00001 0.00000 -0.00008 -0.00008 1.87634 A35 1.88667 -0.00001 0.00000 -0.00004 -0.00004 1.88663 A36 1.87595 0.00000 0.00000 -0.00003 -0.00003 1.87593 A37 2.10609 0.00000 0.00000 0.00000 0.00001 2.10610 A38 2.13218 0.00000 0.00000 -0.00001 -0.00001 2.13217 A39 2.04477 0.00000 -0.00001 0.00001 0.00000 2.04477 A40 2.12336 0.00000 0.00000 -0.00001 -0.00001 2.12335 A41 2.09132 0.00000 0.00000 -0.00003 -0.00003 2.09129 A42 2.06850 0.00001 0.00000 0.00004 0.00004 2.06854 A43 2.09392 0.00000 0.00000 0.00001 0.00002 2.09393 A44 2.09373 0.00000 0.00000 0.00002 0.00002 2.09375 A45 2.09554 -0.00001 0.00000 -0.00003 -0.00003 2.09550 A46 2.08721 0.00000 -0.00001 -0.00001 -0.00002 2.08719 A47 2.09776 0.00000 0.00000 -0.00002 -0.00001 2.09775 A48 2.09822 0.00000 0.00000 0.00003 0.00003 2.09825 A49 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09262 0.00000 0.00000 0.00000 0.00000 2.09261 A52 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 A53 2.09105 -0.00001 0.00000 -0.00005 -0.00005 2.09099 A54 2.07000 0.00001 0.00000 0.00005 0.00005 2.07005 A55 1.94510 0.00001 0.00000 0.00007 0.00007 1.94517 A56 1.94501 0.00000 0.00000 -0.00002 -0.00001 1.94500 A57 1.94476 0.00000 -0.00001 -0.00002 -0.00003 1.94474 A58 1.85826 0.00000 0.00001 0.00000 0.00000 1.85826 A59 1.88300 0.00000 0.00000 -0.00002 -0.00001 1.88299 A60 1.88394 0.00000 0.00000 -0.00002 -0.00002 1.88391 D1 -3.11999 0.00045 -0.00003 0.00014 0.00011 -3.11988 D2 0.02497 -0.00044 0.00012 -0.00025 -0.00013 0.02484 D3 -0.00896 0.00045 0.00003 0.00031 0.00034 -0.00862 D4 3.13600 -0.00044 0.00018 -0.00008 0.00010 3.13610 D5 2.07097 0.00000 -0.00006 0.00010 0.00003 2.07101 D6 -2.13902 0.00000 -0.00005 0.00013 0.00008 -2.13894 D7 -0.03346 0.00000 -0.00006 0.00008 0.00002 -0.03344 D8 -1.04105 0.00000 -0.00012 -0.00007 -0.00019 -1.04124 D9 1.03214 0.00000 -0.00011 -0.00004 -0.00015 1.03200 D10 3.13770 0.00000 -0.00012 -0.00009 -0.00020 3.13750 D11 -2.96706 -0.00173 0.00000 0.00000 0.00000 -2.96706 D12 1.26059 -0.00091 0.00001 -0.00001 0.00000 1.26059 D13 -1.00694 -0.00090 -0.00002 -0.00002 -0.00004 -1.00698 D14 0.17120 -0.00085 -0.00014 0.00038 0.00024 0.17144 D15 -1.88434 -0.00003 -0.00014 0.00037 0.00024 -1.88410 D16 2.13132 -0.00002 -0.00016 0.00036 0.00020 2.13152 D17 0.97218 -0.00020 0.00011 -0.00015 -0.00003 0.97215 D18 3.07322 -0.00020 0.00011 -0.00017 -0.00006 3.07316 D19 -1.10866 -0.00020 0.00011 -0.00017 -0.00006 -1.10872 D20 -1.07691 0.00028 0.00014 0.00001 0.00015 -1.07676 D21 1.02413 0.00028 0.00014 -0.00002 0.00012 1.02425 D22 3.12543 0.00028 0.00013 -0.00001 0.00012 3.12555 D23 -3.02920 -0.00008 0.00014 0.00001 0.00015 -3.02905 D24 -0.92816 -0.00008 0.00014 -0.00002 0.00012 -0.92804 D25 1.17314 -0.00008 0.00013 -0.00001 0.00012 1.17326 D26 1.24802 -0.00019 0.00017 0.00085 0.00103 1.24905 D27 -0.88195 -0.00019 0.00015 0.00075 0.00090 -0.88105 D28 -2.94310 -0.00018 0.00015 0.00088 0.00103 -2.94207 D29 -3.02532 0.00027 0.00014 0.00076 0.00090 -3.02442 D30 1.12789 0.00027 0.00012 0.00066 0.00078 1.12866 D31 -0.93326 0.00028 0.00012 0.00079 0.00090 -0.93235 D32 -1.01508 -0.00008 0.00014 0.00087 0.00101 -1.01407 D33 3.13813 -0.00008 0.00012 0.00077 0.00089 3.13902 D34 1.07699 -0.00008 0.00012 0.00090 0.00102 1.07800 D35 2.98924 0.00000 0.00016 -0.00025 -0.00010 2.98915 D36 -1.21759 -0.00001 0.00016 -0.00040 -0.00024 -1.21783 D37 0.88909 0.00000 0.00018 -0.00027 -0.00009 0.88900 D38 -1.16522 0.00001 0.00018 -0.00007 0.00011 -1.16511 D39 0.91113 0.00000 0.00019 -0.00022 -0.00003 0.91110 D40 3.01780 0.00001 0.00021 -0.00009 0.00012 3.01792 D41 0.91336 0.00000 0.00016 -0.00025 -0.00010 0.91326 D42 2.98971 -0.00001 0.00017 -0.00041 -0.00024 2.98947 D43 -1.18680 0.00000 0.00019 -0.00028 -0.00009 -1.18689 D44 -3.13432 0.00000 -0.00002 0.00047 0.00045 -3.13387 D45 -1.03773 0.00000 -0.00002 0.00034 0.00033 -1.03740 D46 1.05426 0.00000 -0.00001 0.00034 0.00033 1.05459 D47 0.98237 0.00000 -0.00004 0.00039 0.00036 0.98272 D48 3.07896 0.00000 -0.00004 0.00027 0.00024 3.07920 D49 -1.11223 0.00000 -0.00004 0.00027 0.00024 -1.11200 D50 -1.09354 0.00000 -0.00001 0.00045 0.00044 -1.09309 D51 1.00306 0.00000 0.00000 0.00033 0.00032 1.00338 D52 3.09505 0.00000 0.00000 0.00033 0.00032 3.09537 D53 1.26980 0.00000 0.00007 -0.00029 -0.00023 1.26958 D54 -1.85296 0.00000 0.00004 -0.00043 -0.00039 -1.85334 D55 -2.87607 0.00000 0.00006 -0.00031 -0.00025 -2.87632 D56 0.28435 0.00000 0.00004 -0.00044 -0.00041 0.28395 D57 -0.79376 0.00000 0.00005 -0.00038 -0.00033 -0.79409 D58 2.36666 0.00000 0.00003 -0.00051 -0.00049 2.36617 D59 -3.12155 0.00000 -0.00003 -0.00003 -0.00006 -3.12160 D60 0.02472 0.00000 -0.00002 -0.00004 -0.00006 0.02467 D61 0.00213 0.00000 0.00000 0.00009 0.00009 0.00222 D62 -3.13478 0.00000 0.00001 0.00009 0.00009 -3.13469 D63 3.12115 0.00000 0.00003 0.00011 0.00014 3.12129 D64 -0.02324 0.00000 0.00003 0.00007 0.00010 -0.02314 D65 -0.00224 0.00000 0.00001 -0.00002 -0.00001 -0.00225 D66 3.13655 0.00000 0.00000 -0.00006 -0.00006 3.13650 D67 -0.00066 0.00000 0.00000 -0.00008 -0.00008 -0.00075 D68 -3.13963 0.00000 0.00001 0.00000 0.00001 -3.13962 D69 3.13631 0.00000 -0.00001 -0.00007 -0.00009 3.13622 D70 -0.00266 0.00000 0.00000 0.00000 0.00001 -0.00265 D71 -0.00078 0.00000 0.00000 -0.00001 -0.00001 -0.00078 D72 -3.14050 0.00000 0.00001 0.00007 0.00009 -3.14041 D73 3.13819 0.00000 -0.00001 -0.00009 -0.00010 3.13809 D74 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00154 D75 0.00067 0.00000 0.00000 0.00009 0.00009 0.00076 D76 -3.13904 0.00000 0.00000 0.00003 0.00003 -3.13901 D77 3.14039 0.00000 -0.00001 0.00000 -0.00001 3.14038 D78 0.00068 0.00000 -0.00001 -0.00005 -0.00006 0.00062 D79 0.00089 0.00000 -0.00001 -0.00007 -0.00008 0.00081 D80 -3.13794 0.00000 0.00000 -0.00003 -0.00003 -3.13797 D81 3.14060 0.00000 -0.00001 -0.00002 -0.00003 3.14058 D82 0.00178 0.00000 0.00000 0.00002 0.00002 0.00179 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004016 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-5.747929D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653732 0.070125 0.747906 2 6 0 0.682858 0.145683 0.748550 3 6 0 1.594220 0.150785 1.961754 4 1 0 2.603685 0.404789 1.604123 5 6 0 1.673323 -1.237231 2.638591 6 1 0 1.988184 -2.007581 1.923690 7 1 0 2.387112 -1.237014 3.470541 8 1 0 0.696418 -1.540529 3.032187 9 14 0 1.239228 1.567914 3.213188 10 6 0 -0.373879 1.315446 4.177157 11 1 0 -0.459619 2.056199 4.981263 12 1 0 -1.244932 1.439392 3.524471 13 1 0 -0.441059 0.321252 4.633902 14 6 0 1.167164 3.217343 2.286641 15 1 0 0.973493 4.047166 2.976398 16 1 0 2.106367 3.434951 1.764313 17 1 0 0.368629 3.204852 1.536549 18 6 0 2.686764 1.609161 4.441138 19 6 0 3.948862 2.095277 4.047921 20 6 0 5.032895 2.113105 4.926194 21 6 0 4.880760 1.641920 6.231803 22 6 0 3.641044 1.156316 6.648859 23 6 0 2.561543 1.142421 5.762604 24 1 0 1.604769 0.762000 6.113229 25 1 0 3.513194 0.789741 7.664537 26 1 0 5.722682 1.655182 6.919388 27 1 0 5.994730 2.496286 4.593989 28 1 0 4.092636 2.473037 3.037002 29 6 0 -1.510840 0.042046 -0.486329 30 1 0 -2.091354 -0.888726 -0.551352 31 1 0 -2.239504 0.864418 -0.488073 32 1 0 -0.905655 0.125439 -1.395838 33 1 0 -1.186351 -0.004542 1.697168 34 1 0 1.180239 0.214005 -0.222053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338724 0.000000 3 C 2.556016 1.517389 0.000000 4 H 3.384652 2.118660 1.100654 0.000000 5 C 3.270941 2.542780 1.546271 2.152191 0.000000 6 H 3.560765 2.778736 2.194356 2.510079 1.097114 7 H 4.285801 3.496508 2.197977 2.495183 1.096191 8 H 3.104038 2.838749 2.193722 3.075922 1.096016 9 Si 3.450259 2.899436 1.923633 2.409085 2.896108 10 C 3.659085 3.773644 3.184001 4.039268 3.615852 11 H 4.680116 4.782383 4.119016 4.849336 4.569928 12 H 3.151781 3.618812 3.487604 4.423799 4.057747 13 H 3.899905 4.048453 3.363301 4.296161 3.298598 14 C 3.948208 3.469204 3.113151 3.231081 4.497032 15 H 4.840547 4.502150 4.073892 4.219902 5.341230 16 H 4.469148 3.725244 3.329719 3.074877 4.772964 17 H 3.390235 3.174618 3.318162 3.583350 4.759079 18 C 5.212246 4.448890 3.076989 3.083191 3.518265 19 C 6.014583 5.035231 3.698308 3.261808 4.274330 20 C 7.346399 6.343996 4.946018 4.455958 5.267315 21 C 7.948224 7.065917 5.590900 5.303865 5.611447 22 C 7.378764 6.677267 5.212441 5.204831 5.067864 23 C 6.052685 5.446437 4.045431 4.223604 4.026305 24 H 5.862270 5.478097 4.196241 4.632220 4.009331 25 H 8.106843 7.500433 6.050823 6.140359 5.723100 26 H 9.014336 8.109110 6.624617 6.288375 6.564190 27 H 8.054854 6.966257 5.638665 4.981250 6.036331 28 H 5.791541 4.720188 3.576465 2.923656 4.447235 29 C 1.502917 2.519519 3.955544 4.629351 4.641182 30 H 2.161996 3.233574 4.580364 5.325660 4.946715 31 H 2.161763 3.253615 4.605253 5.295755 5.431683 32 H 2.159205 2.668742 4.186101 4.625286 4.978416 33 H 1.091035 2.101520 2.797446 3.813211 3.253235 34 H 2.079656 1.092760 2.223598 2.323256 3.245382 6 7 8 9 10 6 H 0.000000 7 H 1.773603 0.000000 8 H 1.765096 1.772772 0.000000 9 Si 3.874004 3.041626 3.160667 0.000000 10 C 4.658322 3.825889 3.257772 1.896073 0.000000 11 H 5.644006 4.607755 4.251090 2.500118 1.096656 12 H 4.989706 4.511962 3.590420 2.506884 1.095489 13 H 4.320872 3.432222 2.706579 2.529023 1.096152 14 C 5.301475 4.767724 4.838883 1.893225 3.092908 15 H 6.228785 5.492272 5.594838 2.504671 3.274070 16 H 5.446148 4.981696 5.324553 2.517340 4.057801 17 H 5.471955 5.248311 4.986283 2.499726 3.330764 18 C 4.461657 3.022013 3.983361 1.898664 3.086016 19 C 5.018970 3.725129 4.982889 2.883922 4.394420 20 C 5.938464 4.510254 5.978406 4.198039 5.516387 21 C 6.343950 4.704371 6.154205 4.730568 5.651495 22 C 5.921944 4.171579 5.387403 4.212121 4.717440 23 C 4.998851 3.308426 4.258178 2.903288 3.340700 24 H 5.036847 3.404690 3.952159 3.032054 2.823070 25 H 6.565668 4.792222 5.901106 5.058753 5.248573 26 H 7.233209 5.602264 7.112399 5.817637 6.693528 27 H 6.593007 5.311739 6.841580 5.038183 6.490556 28 H 5.073867 4.106245 5.257664 2.998704 4.752865 29 C 4.717237 5.699723 4.444827 4.855674 4.966118 30 H 4.901051 6.029394 4.586750 5.594607 5.492440 31 H 5.651400 6.441445 5.176451 5.127945 5.044636 32 H 4.893194 6.031604 4.994947 5.284353 5.723389 33 H 3.760472 4.175342 2.772427 3.264103 2.924521 34 H 3.192559 4.146957 3.728612 3.692889 4.793902 11 12 13 14 15 11 H 0.000000 12 H 1.766186 0.000000 13 H 1.769476 1.768413 0.000000 14 C 3.354946 3.242151 4.059970 0.000000 15 H 3.168161 3.467316 4.316331 1.096303 0.000000 16 H 4.339817 4.279208 4.941563 1.096487 1.768435 17 H 3.724440 3.110026 4.308635 1.095651 1.774407 18 C 3.223555 4.040710 3.388089 3.088251 3.320336 19 C 4.506368 5.261148 4.770947 3.478359 3.716295 20 C 5.493085 6.467599 5.767178 4.809414 4.901127 21 C 5.500466 6.700356 5.711323 5.642434 5.625798 22 C 4.517311 5.806436 4.628277 5.421887 5.381432 23 C 3.251599 4.425684 3.311178 4.281578 4.326937 24 H 2.686632 3.909134 2.562826 4.567601 4.585906 25 H 4.958539 6.340501 5.004033 6.349715 6.248163 26 H 6.491378 7.753688 6.707795 6.682473 6.619936 27 H 6.480916 7.394161 6.793508 5.398998 5.498605 28 H 4.967587 5.458542 5.266370 3.110534 3.494368 29 C 5.920848 4.255561 5.238239 4.994354 5.848366 30 H 6.476495 4.769581 5.574440 5.960868 6.797157 31 H 5.873838 4.173761 5.455645 4.984042 5.696999 32 H 6.677890 5.104021 6.050782 5.236134 6.166652 33 H 3.944626 2.329681 3.047295 4.033243 4.766308 34 H 5.758238 4.628117 5.120586 3.913279 4.996594 16 17 18 19 20 16 H 0.000000 17 H 1.767642 0.000000 18 C 3.291773 4.044332 0.000000 19 C 3.225582 4.511786 1.408481 0.000000 20 C 4.506588 5.868303 2.448176 1.395281 0.000000 21 C 5.556140 6.696827 2.832167 2.417294 1.396344 22 C 5.604124 6.406318 2.447396 2.782315 2.412523 23 C 4.631329 5.188644 1.407053 2.402650 2.783773 24 H 5.129263 5.333064 2.164320 3.396747 3.871251 25 H 6.617321 7.298855 3.427059 3.869644 3.399898 26 H 6.543708 7.748698 3.919265 3.403740 2.158315 27 H 4.899748 6.442284 3.428264 2.155128 1.087343 28 H 2.547603 4.081071 2.166646 1.088729 2.140721 29 C 5.446227 4.198545 6.660005 7.388066 8.741005 30 H 6.455800 5.212316 7.348117 8.157315 9.474673 31 H 5.528786 4.047108 7.008558 7.770851 9.152120 32 H 5.478294 4.439085 7.012646 7.555204 8.898612 33 H 4.761997 3.569870 5.013425 6.025420 7.320523 34 H 3.895877 3.563222 5.095236 5.425599 6.704773 21 22 23 24 25 21 C 0.000000 22 C 1.395221 0.000000 23 C 2.418350 1.396769 0.000000 24 H 3.394177 2.142148 1.087692 0.000000 25 H 2.156194 1.087348 2.155777 2.459555 0.000000 26 H 1.087098 2.157608 3.404978 4.290090 2.487182 27 H 2.157152 3.399684 3.871097 4.958588 4.300998 28 H 3.393914 3.870814 3.397600 4.310487 4.958157 29 C 9.409859 8.870987 7.539515 7.333452 9.603988 30 H 10.051157 9.427917 8.101916 7.797619 10.086082 31 H 9.821375 9.252126 7.886589 7.639772 9.978184 32 H 9.693463 9.297975 8.018666 7.943144 10.102372 33 H 7.751361 7.012173 5.647123 5.280107 7.637153 34 H 7.575292 7.358868 6.211768 6.373093 8.244540 26 27 28 29 30 26 H 0.000000 27 H 2.487759 0.000000 28 H 4.289389 2.458193 0.000000 29 C 10.477151 9.389703 7.051420 0.000000 30 H 11.105971 10.164527 7.900599 1.098891 0.000000 31 H 10.903770 9.812898 7.423598 1.098749 1.760531 32 H 10.743275 9.440036 7.081257 1.095633 1.774139 33 H 8.818220 8.137177 5.983415 2.207968 2.580050 34 H 8.585508 7.182089 4.920032 2.709487 3.468108 31 32 33 34 31 H 0.000000 32 H 1.774621 0.000000 33 H 2.576723 3.108436 0.000000 34 H 3.491195 2.395114 3.054819 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2870398 0.3014453 0.2985721 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4409730330 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000123 -0.000071 0.000112 Rot= 1.000000 -0.000007 -0.000018 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939129628 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124750 -0.002178459 -0.000083227 2 6 -0.000095430 0.002868225 0.000058100 3 6 -0.000451680 0.001459074 0.000338871 4 1 0.000428578 -0.002154427 -0.000314143 5 6 0.000000096 -0.000000522 0.000001112 6 1 0.000000166 -0.000000260 0.000000567 7 1 -0.000000600 0.000000554 0.000001294 8 1 -0.000000403 -0.000000713 0.000001030 9 14 -0.000002482 -0.000001191 -0.000005007 10 6 0.000009026 -0.000003369 -0.000009070 11 1 -0.000003726 0.000001154 0.000001374 12 1 -0.000002070 0.000000605 -0.000000476 13 1 -0.000002621 0.000001954 0.000002220 14 6 -0.000000623 -0.000004030 0.000003857 15 1 -0.000000798 0.000001633 -0.000003279 16 1 0.000000177 -0.000000418 -0.000001194 17 1 -0.000000379 0.000002208 -0.000000703 18 6 0.000000807 0.000002568 0.000003172 19 6 -0.000002176 0.000001302 -0.000002842 20 6 -0.000000016 0.000001915 0.000001666 21 6 0.000000246 0.000002708 -0.000001881 22 6 -0.000005578 0.000000909 -0.000000316 23 6 0.000003864 -0.000001312 0.000005746 24 1 -0.000001121 0.000002434 -0.000001078 25 1 -0.000000896 0.000002300 0.000000903 26 1 -0.000000952 0.000001814 0.000000207 27 1 -0.000000156 0.000001065 0.000000272 28 1 0.000000505 0.000000327 0.000000026 29 6 -0.000000973 -0.000008539 -0.000000481 30 1 0.000001274 0.000000345 -0.000000056 31 1 0.000000316 -0.000000139 -0.000001475 32 1 0.000001942 -0.000000566 -0.000000355 33 1 0.000000964 0.000001271 0.000004398 34 1 -0.000000031 -0.000000421 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868225 RMS 0.000446990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729065 RMS 0.000208196 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 39 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.66D-08 DEPred=-5.75D-08 R= 9.85D-01 Trust test= 9.85D-01 RLast= 3.33D-03 DXMaxT set to 6.27D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00066 0.00123 0.00157 0.00252 0.00265 Eigenvalues --- 0.00316 0.00866 0.01225 0.01928 0.02019 Eigenvalues --- 0.02104 0.02136 0.02157 0.02416 0.02501 Eigenvalues --- 0.02575 0.02642 0.02746 0.02838 0.03133 Eigenvalues --- 0.03452 0.03480 0.03558 0.04247 0.04294 Eigenvalues --- 0.05024 0.05189 0.05334 0.05398 0.05478 Eigenvalues --- 0.07012 0.07137 0.08514 0.08778 0.11634 Eigenvalues --- 0.11783 0.12335 0.12630 0.12729 0.12871 Eigenvalues --- 0.13542 0.14086 0.14225 0.14454 0.14762 Eigenvalues --- 0.14898 0.15099 0.15737 0.15967 0.16018 Eigenvalues --- 0.16039 0.16080 0.16228 0.16564 0.16768 Eigenvalues --- 0.17221 0.18435 0.18735 0.19282 0.19797 Eigenvalues --- 0.19826 0.20732 0.21892 0.22083 0.23441 Eigenvalues --- 0.28261 0.32104 0.32124 0.33446 0.33688 Eigenvalues --- 0.33814 0.33822 0.33913 0.33941 0.33999 Eigenvalues --- 0.34049 0.34078 0.34197 0.34330 0.34421 Eigenvalues --- 0.34689 0.34943 0.35046 0.35124 0.35131 Eigenvalues --- 0.35163 0.35180 0.35762 0.36616 0.41452 Eigenvalues --- 0.41537 0.45501 0.45780 0.46731 0.59773 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.42245318D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98093 0.01827 0.00080 Iteration 1 RMS(Cart)= 0.00021595 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R2 2.84010 0.00000 0.00000 0.00000 0.00000 2.84011 R3 2.06176 0.00000 0.00000 0.00001 0.00001 2.06176 R4 2.86745 0.00000 0.00000 0.00001 0.00001 2.86746 R5 2.06502 0.00000 0.00000 0.00000 0.00000 2.06501 R6 2.07993 0.00000 0.00000 -0.00001 -0.00001 2.07993 R7 2.92203 0.00000 0.00000 0.00000 0.00000 2.92203 R8 3.63514 0.00000 0.00000 -0.00001 -0.00001 3.63513 R9 2.07325 0.00000 0.00000 0.00000 0.00000 2.07324 R10 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R11 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R12 3.58306 0.00000 0.00000 -0.00002 -0.00002 3.58304 R13 3.57768 0.00000 0.00000 0.00000 0.00000 3.57767 R14 3.58795 0.00000 0.00000 0.00001 0.00001 3.58796 R15 2.07238 0.00000 0.00000 0.00001 0.00001 2.07239 R16 2.07017 0.00000 0.00000 0.00000 0.00000 2.07018 R17 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R18 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R19 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 R20 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 R21 2.66164 0.00000 0.00000 0.00000 0.00000 2.66164 R22 2.65894 0.00000 0.00000 0.00001 0.00001 2.65895 R23 2.63670 0.00000 0.00000 0.00000 0.00000 2.63670 R24 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R25 2.63871 0.00000 0.00000 0.00000 0.00000 2.63870 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63659 0.00000 0.00000 0.00001 0.00001 2.63659 R28 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R29 2.63951 0.00000 0.00000 -0.00001 -0.00001 2.63950 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R32 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R33 2.07633 0.00000 0.00000 0.00000 0.00000 2.07634 R34 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A1 2.17832 0.00000 0.00000 0.00000 0.00000 2.17832 A2 2.08385 0.00000 0.00000 -0.00002 -0.00002 2.08383 A3 2.02064 0.00000 0.00000 0.00002 0.00002 2.02067 A4 2.21458 -0.00001 0.00000 -0.00003 -0.00003 2.21455 A5 2.04602 0.00001 0.00000 0.00002 0.00002 2.04604 A6 2.02258 0.00000 0.00000 0.00001 0.00001 2.02259 A7 1.86694 0.00001 0.00000 -0.00001 0.00000 1.86694 A8 1.95809 -0.00019 0.00000 -0.00004 -0.00004 1.95805 A9 1.99520 0.00021 0.00000 0.00000 -0.00001 1.99520 A10 1.87807 -0.00060 0.00000 0.00002 0.00001 1.87809 A11 1.78301 0.00060 0.00000 0.00004 0.00004 1.78306 A12 1.96706 -0.00001 0.00000 0.00000 0.00000 1.96706 A13 1.93880 0.00000 0.00000 -0.00001 -0.00001 1.93879 A14 1.94480 0.00000 0.00000 0.00001 0.00001 1.94480 A15 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A16 1.88369 0.00000 0.00000 0.00001 0.00001 1.88370 A17 1.87078 0.00000 0.00000 0.00000 0.00000 1.87077 A18 1.88378 0.00000 0.00000 -0.00001 0.00000 1.88377 A19 1.97105 0.00000 0.00000 -0.00002 -0.00002 1.97104 A20 1.90760 0.00000 0.00000 0.00004 0.00004 1.90763 A21 1.87136 0.00000 0.00000 0.00002 0.00002 1.87137 A22 1.90968 0.00000 0.00000 -0.00002 -0.00002 1.90966 A23 1.89938 0.00000 0.00000 0.00002 0.00002 1.89940 A24 1.90351 0.00000 0.00000 -0.00003 -0.00003 1.90348 A25 1.92768 0.00000 0.00000 0.00002 0.00001 1.92769 A26 1.93745 0.00000 0.00000 0.00000 0.00000 1.93746 A27 1.96573 0.00000 0.00000 0.00005 0.00005 1.96578 A28 1.87367 0.00000 0.00000 -0.00004 -0.00003 1.87364 A29 1.87792 0.00000 0.00000 -0.00003 -0.00003 1.87789 A30 1.87774 0.00000 0.00000 -0.00001 -0.00001 1.87773 A31 1.93721 0.00000 0.00000 0.00001 0.00001 1.93722 A32 1.95350 0.00000 0.00000 -0.00001 -0.00001 1.95349 A33 1.93142 0.00000 0.00000 0.00004 0.00004 1.93146 A34 1.87634 0.00000 0.00000 -0.00001 -0.00001 1.87633 A35 1.88663 0.00000 0.00000 -0.00003 -0.00002 1.88661 A36 1.87593 0.00000 0.00000 -0.00001 -0.00001 1.87592 A37 2.10610 0.00000 0.00000 -0.00002 -0.00002 2.10608 A38 2.13217 0.00000 0.00000 0.00001 0.00001 2.13218 A39 2.04477 0.00000 0.00000 0.00001 0.00001 2.04478 A40 2.12335 0.00000 0.00000 -0.00001 -0.00001 2.12334 A41 2.09129 0.00000 0.00000 0.00001 0.00001 2.09130 A42 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 A43 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A44 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A45 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A46 2.08719 0.00000 0.00000 0.00001 0.00001 2.08720 A47 2.09775 0.00000 0.00000 0.00000 0.00000 2.09774 A48 2.09825 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09261 0.00000 0.00000 0.00000 0.00000 2.09262 A52 2.12213 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09099 0.00000 0.00000 -0.00001 -0.00001 2.09098 A54 2.07005 0.00000 0.00000 0.00001 0.00001 2.07007 A55 1.94517 0.00000 0.00000 0.00002 0.00002 1.94519 A56 1.94500 0.00000 0.00000 -0.00001 -0.00001 1.94499 A57 1.94474 0.00000 0.00000 -0.00001 -0.00001 1.94472 A58 1.85826 0.00000 0.00000 0.00000 0.00000 1.85827 A59 1.88299 0.00000 0.00000 0.00001 0.00001 1.88300 A60 1.88391 0.00000 0.00000 -0.00002 -0.00002 1.88390 D1 -3.11988 0.00044 0.00000 0.00001 0.00001 -3.11987 D2 0.02484 -0.00044 0.00001 -0.00001 -0.00001 0.02483 D3 -0.00862 0.00044 -0.00001 0.00007 0.00006 -0.00856 D4 3.13610 -0.00044 0.00000 0.00004 0.00005 3.13614 D5 2.07101 0.00000 0.00000 0.00006 0.00006 2.07107 D6 -2.13894 0.00000 0.00000 0.00008 0.00007 -2.13887 D7 -0.03344 0.00000 0.00000 0.00004 0.00004 -0.03340 D8 -1.04124 0.00000 0.00000 0.00001 0.00001 -1.04123 D9 1.03200 0.00000 0.00000 0.00002 0.00002 1.03202 D10 3.13750 0.00000 0.00000 -0.00001 -0.00001 3.13749 D11 -2.96706 -0.00173 0.00000 0.00000 0.00000 -2.96706 D12 1.26059 -0.00090 0.00000 0.00000 0.00000 1.26059 D13 -1.00698 -0.00089 0.00000 0.00005 0.00005 -1.00693 D14 0.17144 -0.00086 -0.00001 0.00002 0.00002 0.17146 D15 -1.88410 -0.00003 -0.00001 0.00003 0.00002 -1.88408 D16 2.13152 -0.00001 -0.00001 0.00007 0.00006 2.13158 D17 0.97215 -0.00019 0.00000 0.00003 0.00004 0.97218 D18 3.07316 -0.00019 0.00000 0.00004 0.00005 3.07320 D19 -1.10872 -0.00019 0.00000 0.00004 0.00005 -1.10868 D20 -1.07676 0.00028 0.00000 0.00005 0.00005 -1.07671 D21 1.02425 0.00028 0.00000 0.00006 0.00006 1.02431 D22 3.12555 0.00028 0.00000 0.00006 0.00006 3.12561 D23 -3.02905 -0.00009 0.00000 -0.00001 -0.00001 -3.02906 D24 -0.92804 -0.00009 0.00000 0.00000 0.00000 -0.92804 D25 1.17326 -0.00009 0.00000 0.00000 0.00000 1.17327 D26 1.24905 -0.00019 -0.00001 -0.00015 -0.00016 1.24889 D27 -0.88105 -0.00019 -0.00001 -0.00014 -0.00015 -0.88120 D28 -2.94207 -0.00019 -0.00002 -0.00013 -0.00014 -2.94221 D29 -3.02442 0.00028 -0.00001 -0.00013 -0.00014 -3.02457 D30 1.12866 0.00028 -0.00001 -0.00012 -0.00013 1.12853 D31 -0.93235 0.00028 -0.00001 -0.00011 -0.00012 -0.93248 D32 -1.01407 -0.00009 -0.00002 -0.00009 -0.00010 -1.01417 D33 3.13902 -0.00009 -0.00001 -0.00008 -0.00009 3.13893 D34 1.07800 -0.00009 -0.00002 -0.00007 -0.00008 1.07792 D35 2.98915 0.00000 0.00001 0.00002 0.00002 2.98917 D36 -1.21783 0.00000 0.00001 -0.00002 -0.00001 -1.21783 D37 0.88900 0.00000 0.00001 0.00001 0.00002 0.88901 D38 -1.16511 0.00000 0.00000 0.00004 0.00004 -1.16507 D39 0.91110 0.00000 0.00001 0.00001 0.00001 0.91111 D40 3.01792 0.00000 0.00000 0.00003 0.00004 3.01796 D41 0.91326 0.00000 0.00001 -0.00001 0.00000 0.91326 D42 2.98947 0.00000 0.00001 -0.00004 -0.00003 2.98944 D43 -1.18689 0.00000 0.00001 -0.00001 -0.00001 -1.18690 D44 -3.13387 0.00000 -0.00001 0.00025 0.00024 -3.13364 D45 -1.03740 0.00000 -0.00001 0.00023 0.00023 -1.03717 D46 1.05459 0.00000 -0.00001 0.00024 0.00024 1.05483 D47 0.98272 0.00000 -0.00001 0.00026 0.00025 0.98297 D48 3.07920 0.00000 -0.00001 0.00024 0.00024 3.07943 D49 -1.11200 0.00000 -0.00001 0.00025 0.00025 -1.11175 D50 -1.09309 0.00000 -0.00001 0.00027 0.00026 -1.09283 D51 1.00338 0.00000 -0.00001 0.00026 0.00025 1.00363 D52 3.09537 0.00000 -0.00001 0.00027 0.00026 3.09564 D53 1.26958 0.00000 0.00001 0.00021 0.00022 1.26979 D54 -1.85334 0.00000 0.00001 0.00024 0.00024 -1.85310 D55 -2.87632 0.00000 0.00001 0.00021 0.00022 -2.87610 D56 0.28395 0.00000 0.00001 0.00024 0.00024 0.28419 D57 -0.79409 0.00000 0.00001 0.00017 0.00018 -0.79392 D58 2.36617 0.00000 0.00001 0.00020 0.00021 2.36638 D59 -3.12160 0.00000 0.00000 0.00003 0.00003 -3.12157 D60 0.02467 0.00000 0.00000 0.00003 0.00003 0.02470 D61 0.00222 0.00000 0.00000 0.00001 0.00001 0.00223 D62 -3.13469 0.00000 0.00000 0.00000 0.00000 -3.13469 D63 3.12129 0.00000 0.00000 -0.00003 -0.00003 3.12126 D64 -0.02314 0.00000 0.00000 -0.00005 -0.00005 -0.02320 D65 -0.00225 0.00000 0.00000 -0.00001 -0.00001 -0.00226 D66 3.13650 0.00000 0.00000 -0.00003 -0.00003 3.13647 D67 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D68 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13964 D69 3.13622 0.00000 0.00000 0.00001 0.00001 3.13623 D70 -0.00265 0.00000 0.00000 -0.00001 -0.00001 -0.00266 D71 -0.00078 0.00000 0.00000 -0.00002 -0.00002 -0.00080 D72 -3.14041 0.00000 0.00000 -0.00001 -0.00001 -3.14042 D73 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D74 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D75 0.00076 0.00000 0.00000 0.00002 0.00002 0.00077 D76 -3.13901 0.00000 0.00000 0.00002 0.00002 -3.13899 D77 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D78 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D79 0.00081 0.00000 0.00000 -0.00001 -0.00001 0.00080 D80 -3.13797 0.00000 0.00000 0.00001 0.00002 -3.13796 D81 3.14058 0.00000 0.00000 -0.00001 -0.00001 3.14057 D82 0.00179 0.00000 0.00000 0.00002 0.00001 0.00181 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-6.215411D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5174 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0928 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5463 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9236 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.096 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8961 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8932 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8987 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0957 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4071 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3953 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3963 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.8086 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.3961 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7744 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.8863 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.2282 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.8853 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.9681 -DE/DX = 0.0 ! ! A8 A(2,3,5) 112.1901 -DE/DX = -0.0002 ! ! A9 A(2,3,9) 114.3168 -DE/DX = 0.0002 ! ! A10 A(4,3,5) 107.6057 -DE/DX = -0.0006 ! ! A11 A(4,3,9) 102.159 -DE/DX = 0.0006 ! ! A12 A(5,3,9) 112.7042 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0848 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4286 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1002 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9273 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1876 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.9324 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.933 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.2972 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.2208 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4167 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.8266 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0632 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.4477 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.0078 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.6282 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3536 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5971 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5864 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9937 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9275 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.6622 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5063 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.096 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4826 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6706 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1642 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.157 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6588 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8222 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5184 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9734 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.963 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0634 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5873 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.192 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2206 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0341 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0679 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8979 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5894 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8051 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6054 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4501 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.44 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4252 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4707 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8874 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9403 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.7561 -DE/DX = 0.0004 ! ! D2 D(29,1,2,34) 1.4232 -DE/DX = -0.0004 ! ! D3 D(33,1,2,3) -0.4941 -DE/DX = 0.0004 ! ! D4 D(33,1,2,34) 179.6852 -DE/DX = -0.0004 ! ! D5 D(2,1,29,30) 118.6599 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.5525 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.916 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6587 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.129 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7655 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -170.0 -DE/DX = -0.0017 ! ! D12 D(1,2,3,5) 72.2262 -DE/DX = -0.0009 ! ! D13 D(1,2,3,9) -57.6957 -DE/DX = -0.0009 ! ! D14 D(34,2,3,4) 9.8228 -DE/DX = -0.0009 ! ! D15 D(34,2,3,5) -107.951 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 122.1271 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 55.7 -DE/DX = -0.0002 ! ! D18 D(2,3,5,7) 176.079 -DE/DX = -0.0002 ! ! D19 D(2,3,5,8) -63.5252 -DE/DX = -0.0002 ! ! D20 D(4,3,5,6) -61.694 -DE/DX = 0.0003 ! ! D21 D(4,3,5,7) 58.685 -DE/DX = 0.0003 ! ! D22 D(4,3,5,8) 179.0809 -DE/DX = 0.0003 ! ! D23 D(9,3,5,6) -173.5518 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -53.1728 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 67.223 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 71.5653 -DE/DX = -0.0002 ! ! D27 D(2,3,9,14) -50.4805 -DE/DX = -0.0002 ! ! D28 D(2,3,9,18) -168.568 -DE/DX = -0.0002 ! ! D29 D(4,3,9,10) -173.2867 -DE/DX = 0.0003 ! ! D30 D(4,3,9,14) 64.6676 -DE/DX = 0.0003 ! ! D31 D(4,3,9,18) -53.42 -DE/DX = 0.0003 ! ! D32 D(5,3,9,10) -58.1017 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) 179.8525 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 61.765 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 171.2655 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -69.7763 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 50.9357 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -66.7559 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 52.2023 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 172.9143 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 52.326 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 171.2842 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -68.0038 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.5578 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.4386 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.4237 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.3058 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.4251 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.7126 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.6296 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.4896 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.3519 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 72.7414 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -106.1888 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -164.801 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 16.2689 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -45.4982 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 135.5716 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -178.8548 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.4134 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1274 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6045 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 178.8368 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.3261 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.129 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7081 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0429 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8872 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6924 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.152 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.045 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9324 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.7992 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0882 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0433 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.852 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9306 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0353 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0464 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.7926 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9419 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01218552 RMS(Int)= 0.00512986 Iteration 2 RMS(Cart)= 0.00010556 RMS(Int)= 0.00512962 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00512962 Iteration 1 RMS(Cart)= 0.00742435 RMS(Int)= 0.00311983 Iteration 2 RMS(Cart)= 0.00452041 RMS(Int)= 0.00347174 Iteration 3 RMS(Cart)= 0.00275131 RMS(Int)= 0.00396640 Iteration 4 RMS(Cart)= 0.00167422 RMS(Int)= 0.00433700 Iteration 5 RMS(Cart)= 0.00101866 RMS(Int)= 0.00458170 Iteration 6 RMS(Cart)= 0.00061975 RMS(Int)= 0.00473650 Iteration 7 RMS(Cart)= 0.00037704 RMS(Int)= 0.00483265 Iteration 8 RMS(Cart)= 0.00022938 RMS(Int)= 0.00489182 Iteration 9 RMS(Cart)= 0.00013954 RMS(Int)= 0.00492805 Iteration 10 RMS(Cart)= 0.00008489 RMS(Int)= 0.00495019 Iteration 11 RMS(Cart)= 0.00005164 RMS(Int)= 0.00496368 Iteration 12 RMS(Cart)= 0.00003141 RMS(Int)= 0.00497190 Iteration 13 RMS(Cart)= 0.00001911 RMS(Int)= 0.00497691 Iteration 14 RMS(Cart)= 0.00001163 RMS(Int)= 0.00497996 Iteration 15 RMS(Cart)= 0.00000707 RMS(Int)= 0.00498181 Iteration 16 RMS(Cart)= 0.00000430 RMS(Int)= 0.00498294 Iteration 17 RMS(Cart)= 0.00000262 RMS(Int)= 0.00498362 Iteration 18 RMS(Cart)= 0.00000159 RMS(Int)= 0.00498404 Iteration 19 RMS(Cart)= 0.00000097 RMS(Int)= 0.00498430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647313 0.098230 0.754222 2 6 0 0.691331 0.119966 0.754168 3 6 0 1.601886 0.119473 1.967994 4 1 0 2.603242 0.412746 1.617483 5 6 0 1.684306 -1.264602 2.652473 6 1 0 2.008963 -2.036661 1.943816 7 1 0 2.391978 -1.255900 3.489595 8 1 0 0.706368 -1.571749 3.040487 9 14 0 1.236922 1.543275 3.208947 10 6 0 -0.374721 1.286894 4.174317 11 1 0 -0.465759 2.032914 4.972964 12 1 0 -1.246404 1.400156 3.520521 13 1 0 -0.435324 0.295642 4.638328 14 6 0 1.153906 3.185399 2.270404 15 1 0 0.954646 4.018923 2.954087 16 1 0 2.091684 3.405465 1.746543 17 1 0 0.355537 3.162149 1.520386 18 6 0 2.683794 1.603367 4.436923 19 6 0 3.942589 2.095419 4.040518 20 6 0 5.026245 2.127032 4.918883 21 6 0 4.877038 1.664117 6.227786 22 6 0 3.640605 1.172914 6.648034 23 6 0 2.561462 1.145207 5.761665 24 1 0 1.607246 0.760687 6.114781 25 1 0 3.515034 0.812721 7.666280 26 1 0 5.718673 1.688116 6.915439 27 1 0 5.985491 2.514494 4.584163 28 1 0 4.084009 2.466948 3.026959 29 6 0 -1.505485 0.100560 -0.479627 30 1 0 -2.123094 -0.806346 -0.541342 31 1 0 -2.200478 0.951675 -0.483896 32 1 0 -0.897792 0.156488 -1.389608 33 1 0 -1.182093 0.048243 1.703923 34 1 0 1.189381 0.186667 -0.216202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338820 0.000000 3 C 2.555893 1.517394 0.000000 4 H 3.377905 2.118121 1.100718 0.000000 5 C 3.301078 2.550802 1.546275 2.174659 0.000000 6 H 3.609528 2.793287 2.194358 2.541506 1.097120 7 H 4.307344 3.502537 2.197990 2.516706 1.096197 8 H 3.138198 2.844183 2.193724 3.092133 1.096019 9 Si 3.415284 2.889536 1.923636 2.382789 2.897238 10 C 3.631015 3.767705 3.183976 4.021168 3.614655 11 H 4.644755 4.774565 4.119012 4.827315 4.569581 12 H 3.115498 3.611982 3.487585 4.406394 4.055059 13 H 3.894892 4.048075 3.363323 4.286268 3.297092 14 C 3.882500 3.451062 3.113204 3.196010 4.497755 15 H 4.772578 4.484512 4.073943 4.184363 5.342191 16 H 4.407336 3.706791 3.329668 3.038867 4.774535 17 H 3.313656 3.155111 3.318376 3.552580 4.758505 18 C 5.188833 4.442192 3.077023 3.061586 3.522567 19 C 5.987963 5.027245 3.698460 3.239805 4.279749 20 C 7.324595 6.337558 4.946137 4.439478 5.273362 21 C 7.932865 7.061518 5.590919 5.290649 5.617276 22 C 7.367374 6.674172 5.212378 5.192342 5.072780 23 C 6.038781 5.442750 4.045349 4.208620 4.030341 24 H 5.852988 5.475910 4.196072 4.619389 4.011896 25 H 8.100133 7.498699 6.050718 6.130194 5.727573 26 H 9.000783 8.105216 6.624635 6.277007 6.570200 27 H 8.031243 6.959221 5.638835 4.965697 6.042614 28 H 5.758607 4.710007 3.576727 2.898110 4.452334 29 C 1.502947 2.519648 3.955624 4.623523 4.674236 30 H 2.162100 3.233789 4.585781 5.337131 4.990666 31 H 2.161858 3.253783 4.600250 5.270860 5.462623 32 H 2.159199 2.668786 4.186078 4.622283 5.002514 33 H 1.091064 2.101642 2.797383 3.803826 3.292348 34 H 2.079180 1.092759 2.223823 2.326482 3.252757 6 7 8 9 10 6 H 0.000000 7 H 1.773618 0.000000 8 H 1.765101 1.772777 0.000000 9 Si 3.874602 3.041101 3.164370 0.000000 10 C 4.658658 3.819589 3.259779 1.896065 0.000000 11 H 5.644592 4.602536 4.254638 2.500126 1.096664 12 H 4.989501 4.504821 3.588311 2.506885 1.095495 13 H 4.321408 3.423522 2.709928 2.529056 1.096156 14 C 5.301668 4.769107 4.839811 1.893231 3.092880 15 H 6.229151 5.493309 5.596849 2.504689 3.274165 16 H 5.446328 4.985652 5.325979 2.517339 4.057781 17 H 5.471813 5.248241 4.984334 2.499766 3.330647 18 C 4.463270 3.026217 3.992694 1.898677 3.086037 19 C 5.020872 3.733530 4.992125 2.883923 4.394403 20 C 5.940653 4.519564 5.989214 4.198050 5.516397 21 C 6.346181 4.711657 6.166376 4.730585 5.651549 22 C 5.923959 4.175398 5.399752 4.212147 4.717532 23 C 5.000550 3.310036 4.269430 2.903314 3.340796 24 H 5.038202 3.402063 3.962717 3.032071 2.823204 25 H 6.567634 4.794283 5.913735 5.058786 5.248698 26 H 7.235534 5.609861 7.124968 5.817659 6.693592 27 H 6.595242 5.322339 6.851968 5.038194 6.490552 28 H 5.075579 4.115409 5.264951 2.998699 4.752812 29 C 4.774110 5.725811 4.481084 4.817447 4.934086 30 H 4.976301 6.069302 4.628304 5.556536 5.447559 31 H 5.704676 6.461630 5.219071 5.079645 5.014450 32 H 4.936683 6.051780 5.018552 5.256128 5.701638 33 H 3.819320 4.202784 2.824369 3.217429 2.879054 34 H 3.206334 4.154536 3.732473 3.684330 4.788901 11 12 13 14 15 11 H 0.000000 12 H 1.766177 0.000000 13 H 1.769469 1.768416 0.000000 14 C 3.354903 3.242125 4.059976 0.000000 15 H 3.168225 3.467478 4.316422 1.096307 0.000000 16 H 4.339840 4.279147 4.941577 1.096489 1.768432 17 H 3.724245 3.109883 4.308583 1.095656 1.774399 18 C 3.223590 4.040735 3.388156 3.088233 3.320191 19 C 4.506318 5.261126 4.771027 3.478234 3.715913 20 C 5.493077 6.467603 5.767272 4.809323 4.900775 21 C 5.500552 6.700411 5.711418 5.642418 5.625600 22 C 4.517486 5.806534 4.628360 5.421938 5.381393 23 C 3.251791 4.425785 3.311250 4.281646 4.326961 24 H 2.686941 3.909274 2.562864 4.567710 4.586062 25 H 4.958783 6.340638 5.004117 6.349803 6.248205 26 H 6.491478 7.753753 6.707898 6.682462 6.619737 27 H 6.480873 7.394146 6.793608 5.398871 5.498169 28 H 4.967466 5.458475 5.266445 3.110313 3.493831 29 C 5.877565 4.213936 5.232281 4.914394 5.761615 30 H 6.419948 4.704888 5.558050 5.880363 6.706245 31 H 5.827148 4.140863 5.457410 4.881351 5.584133 32 H 6.647552 5.077165 6.047251 5.174886 6.100624 33 H 3.890846 2.265355 3.038026 3.952157 4.679195 34 H 5.751136 4.622630 5.120352 3.895749 4.979158 16 17 18 19 20 16 H 0.000000 17 H 1.767642 0.000000 18 C 3.291853 4.044350 0.000000 19 C 3.225583 4.511754 1.408481 0.000000 20 C 4.506637 5.868284 2.448181 1.395290 0.000000 21 C 5.556260 6.696841 2.832173 2.417304 1.396345 22 C 5.604289 6.406364 2.447405 2.782329 2.412530 23 C 4.631486 5.188700 1.407059 2.402657 2.783777 24 H 5.129428 5.333128 2.164318 3.396749 3.871256 25 H 6.617516 7.298920 3.427072 3.869660 3.399906 26 H 6.543838 7.748716 3.919275 3.403754 2.158319 27 H 4.899760 6.442248 3.428271 2.155138 1.087345 28 H 2.547476 4.081001 2.166650 1.088731 2.140731 29 C 5.368227 4.103265 6.631813 7.354773 8.712864 30 H 6.382643 5.113051 7.327756 8.136719 9.462125 31 H 5.423892 3.928938 6.963855 7.714645 9.099286 32 H 5.415557 4.367253 6.990684 7.528280 8.875489 33 H 4.689390 3.477702 4.983250 5.992744 7.293888 34 H 3.876490 3.544648 5.088406 5.416932 6.697435 21 22 23 24 25 21 C 0.000000 22 C 1.395227 0.000000 23 C 2.418353 1.396770 0.000000 24 H 3.394186 2.142158 1.087693 0.000000 25 H 2.156200 1.087350 2.155784 2.459576 0.000000 26 H 1.087102 2.157616 3.404985 4.290106 2.487187 27 H 2.157152 3.399690 3.871102 4.958595 4.301004 28 H 3.393925 3.870829 3.397611 4.310490 4.958174 29 C 9.389925 8.856395 7.522305 7.321958 9.595237 30 H 10.046200 9.424692 8.092065 7.789416 10.088356 31 H 9.779851 9.221259 7.856243 7.620877 9.955488 32 H 9.677101 9.286218 8.005292 7.934489 10.095185 33 H 7.732364 6.997681 5.628748 5.267224 7.628704 34 H 7.570116 7.355197 6.207761 6.370671 8.242216 26 27 28 29 30 26 H 0.000000 27 H 2.487759 0.000000 28 H 4.289403 2.458206 0.000000 29 C 10.459244 9.358620 7.009877 0.000000 30 H 11.104919 10.151253 7.872443 1.098967 0.000000 31 H 10.863032 9.753856 7.356421 1.098832 1.760661 32 H 10.728340 9.414123 7.047171 1.095666 1.774252 33 H 8.801685 8.108788 5.944106 2.207988 2.580120 34 H 8.580742 7.173908 4.908833 2.709079 3.473368 31 32 33 34 31 H 0.000000 32 H 1.774719 0.000000 33 H 2.576791 3.108452 0.000000 34 H 3.485404 2.394594 3.054494 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2892627 0.3024555 0.2997031 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2250641649 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001715 -0.011046 -0.000687 Rot= 1.000000 0.000149 -0.000009 -0.000473 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938502907 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038743 -0.002972816 -0.000260992 2 6 -0.000028195 0.004960682 0.000154731 3 6 -0.002357255 0.004542785 0.001515588 4 1 0.001477584 -0.005700352 -0.000710318 5 6 0.001560126 0.000676096 -0.001428864 6 1 0.000053958 -0.000191541 0.000077485 7 1 -0.000003339 -0.000020821 -0.000069054 8 1 -0.000057932 0.000399747 -0.000195698 9 14 -0.000955776 -0.000322114 0.000789385 10 6 0.000001787 0.000336235 0.000346878 11 1 -0.000106620 -0.000023830 0.000078291 12 1 0.000040167 0.000123737 0.000225307 13 1 0.000015912 -0.000014484 -0.000039001 14 6 0.000031155 0.000006899 -0.000085270 15 1 0.000056688 -0.000032989 0.000042172 16 1 0.000023365 0.000063145 -0.000025473 17 1 0.000097539 -0.000006382 0.000075953 18 6 0.000013551 0.000011892 -0.000045911 19 6 0.000006327 -0.000019807 0.000036872 20 6 0.000013017 -0.000003738 -0.000005679 21 6 0.000003882 0.000009993 -0.000006320 22 6 -0.000011190 0.000000755 -0.000007336 23 6 0.000006164 -0.000014155 0.000011477 24 1 -0.000001915 0.000009166 -0.000002871 25 1 -0.000001409 0.000002155 -0.000001614 26 1 -0.000003165 0.000003849 -0.000003234 27 1 0.000000355 -0.000000002 0.000001306 28 1 0.000007546 0.000023316 0.000001180 29 6 0.000003068 -0.000193094 -0.000043174 30 1 0.000014405 0.000055352 -0.000044227 31 1 0.000042225 -0.000036908 0.000055096 32 1 -0.000023364 -0.000012595 0.000014153 33 1 0.000012296 -0.000402054 -0.000333133 34 1 0.000107788 -0.001258124 -0.000117705 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700352 RMS 0.001021017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003895278 RMS 0.000569715 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00066 0.00123 0.00157 0.00252 0.00265 Eigenvalues --- 0.00316 0.00866 0.01225 0.01927 0.02019 Eigenvalues --- 0.02104 0.02136 0.02157 0.02416 0.02501 Eigenvalues --- 0.02575 0.02642 0.02746 0.02838 0.03130 Eigenvalues --- 0.03440 0.03481 0.03557 0.04248 0.04308 Eigenvalues --- 0.05024 0.05189 0.05335 0.05401 0.05479 Eigenvalues --- 0.07012 0.07137 0.08514 0.08779 0.11632 Eigenvalues --- 0.11787 0.12333 0.12633 0.12732 0.12871 Eigenvalues --- 0.13536 0.14083 0.14217 0.14450 0.14763 Eigenvalues --- 0.14896 0.15096 0.15735 0.15966 0.16018 Eigenvalues --- 0.16039 0.16079 0.16228 0.16560 0.16767 Eigenvalues --- 0.17223 0.18427 0.18736 0.19281 0.19793 Eigenvalues --- 0.19826 0.20729 0.21892 0.22083 0.23441 Eigenvalues --- 0.28264 0.32102 0.32125 0.33446 0.33688 Eigenvalues --- 0.33814 0.33821 0.33913 0.33941 0.33999 Eigenvalues --- 0.34049 0.34078 0.34198 0.34330 0.34421 Eigenvalues --- 0.34688 0.34943 0.35045 0.35124 0.35131 Eigenvalues --- 0.35163 0.35180 0.35761 0.36616 0.41452 Eigenvalues --- 0.41537 0.45501 0.45780 0.46731 0.59774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.26518905D-04 EMin= 6.64856323D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04168660 RMS(Int)= 0.00108880 Iteration 2 RMS(Cart)= 0.00132331 RMS(Int)= 0.00011054 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00011053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011053 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000189 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53000 0.00005 0.00000 -0.00091 -0.00091 2.52909 R2 2.84016 -0.00001 0.00000 0.00006 0.00006 2.84022 R3 2.06181 -0.00028 0.00000 -0.00007 -0.00007 2.06174 R4 2.86746 0.00041 0.00000 0.00031 0.00031 2.86777 R5 2.06501 0.00008 0.00000 0.00053 0.00053 2.06555 R6 2.08006 0.00005 0.00000 0.00057 0.00057 2.08062 R7 2.92204 -0.00141 0.00000 0.00151 0.00151 2.92354 R8 3.63514 0.00115 0.00000 -0.00110 -0.00110 3.63405 R9 2.07326 0.00010 0.00000 0.00021 0.00021 2.07347 R10 2.07151 -0.00006 0.00000 0.00008 0.00008 2.07159 R11 2.07118 -0.00013 0.00000 0.00003 0.00003 2.07120 R12 3.58304 0.00030 0.00000 0.00123 0.00123 3.58428 R13 3.57769 0.00001 0.00000 -0.00038 -0.00038 3.57731 R14 3.58798 0.00001 0.00000 0.00045 0.00045 3.58843 R15 2.07239 0.00005 0.00000 0.00022 0.00022 2.07262 R16 2.07019 -0.00015 0.00000 0.00024 0.00024 2.07043 R17 2.07143 0.00000 0.00000 -0.00001 -0.00001 2.07142 R18 2.07172 -0.00001 0.00000 0.00002 0.00002 2.07174 R19 2.07206 0.00004 0.00000 0.00007 0.00007 2.07213 R20 2.07049 -0.00012 0.00000 -0.00016 -0.00016 2.07033 R21 2.66164 0.00002 0.00000 -0.00003 -0.00003 2.66161 R22 2.65896 0.00000 0.00000 -0.00007 -0.00007 2.65889 R23 2.63672 -0.00001 0.00000 0.00001 0.00001 2.63673 R24 2.05740 0.00001 0.00000 0.00000 0.00000 2.05740 R25 2.63871 -0.00001 0.00000 -0.00003 -0.00003 2.63868 R26 2.05478 0.00000 0.00000 0.00001 0.00001 2.05480 R27 2.63660 0.00001 0.00000 0.00002 0.00002 2.63662 R28 2.05433 0.00000 0.00000 -0.00001 -0.00001 2.05432 R29 2.63951 -0.00001 0.00000 -0.00003 -0.00003 2.63949 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05480 R31 2.05544 0.00000 0.00000 -0.00001 -0.00001 2.05544 R32 2.07675 -0.00005 0.00000 -0.00024 -0.00024 2.07651 R33 2.07649 -0.00005 0.00000 -0.00016 -0.00016 2.07633 R34 2.07051 -0.00003 0.00000 -0.00011 -0.00011 2.07040 A1 2.17835 -0.00014 0.00000 -0.00036 -0.00036 2.17799 A2 2.08387 0.00023 0.00000 0.00100 0.00100 2.08488 A3 2.02060 -0.00009 0.00000 -0.00065 -0.00065 2.01995 A4 2.21425 0.00123 0.00000 0.00404 0.00359 2.21784 A5 2.04512 -0.00052 0.00000 0.00036 -0.00009 2.04504 A6 2.02291 -0.00063 0.00000 -0.00219 -0.00264 2.02027 A7 1.86616 0.00002 0.00000 -0.00147 -0.00251 1.86365 A8 1.96750 -0.00106 0.00000 -0.01774 -0.01795 1.94955 A9 1.98445 0.00171 0.00000 0.02811 0.02805 2.01250 A10 1.90812 -0.00197 0.00000 -0.03281 -0.03297 1.87515 A11 1.75262 0.00168 0.00000 0.02627 0.02615 1.77877 A12 1.96825 -0.00026 0.00000 -0.00090 -0.00068 1.96756 A13 1.93879 0.00038 0.00000 0.00068 0.00068 1.93947 A14 1.94480 0.00007 0.00000 0.00099 0.00099 1.94580 A15 1.93906 -0.00068 0.00000 -0.00279 -0.00279 1.93627 A16 1.88370 -0.00014 0.00000 -0.00078 -0.00078 1.88292 A17 1.87077 0.00014 0.00000 0.00002 0.00002 1.87079 A18 1.88377 0.00025 0.00000 0.00193 0.00193 1.88570 A19 1.97103 0.00068 0.00000 0.00670 0.00669 1.97773 A20 1.90764 -0.00017 0.00000 0.00167 0.00165 1.90929 A21 1.87137 -0.00029 0.00000 -0.00564 -0.00563 1.86574 A22 1.90966 -0.00011 0.00000 0.00055 0.00053 1.91019 A23 1.89940 -0.00025 0.00000 -0.00274 -0.00273 1.89667 A24 1.90348 0.00012 0.00000 -0.00087 -0.00087 1.90261 A25 1.92769 0.00014 0.00000 -0.00034 -0.00034 1.92735 A26 1.93746 0.00017 0.00000 0.00259 0.00259 1.94005 A27 1.96578 -0.00010 0.00000 0.00023 0.00023 1.96601 A28 1.87364 -0.00018 0.00000 -0.00182 -0.00182 1.87182 A29 1.87790 -0.00004 0.00000 -0.00052 -0.00052 1.87738 A30 1.87773 -0.00001 0.00000 -0.00034 -0.00034 1.87739 A31 1.93722 -0.00009 0.00000 0.00046 0.00046 1.93767 A32 1.95349 0.00009 0.00000 -0.00119 -0.00119 1.95231 A33 1.93146 0.00000 0.00000 0.00137 0.00137 1.93283 A34 1.87633 -0.00002 0.00000 -0.00011 -0.00011 1.87621 A35 1.88661 0.00005 0.00000 0.00024 0.00024 1.88685 A36 1.87592 -0.00003 0.00000 -0.00080 -0.00080 1.87511 A37 2.10609 0.00004 0.00000 -0.00017 -0.00017 2.10592 A38 2.13218 -0.00002 0.00000 0.00012 0.00012 2.13230 A39 2.04478 -0.00002 0.00000 0.00005 0.00005 2.04483 A40 2.12334 0.00002 0.00000 -0.00005 -0.00005 2.12329 A41 2.09130 0.00000 0.00000 -0.00001 -0.00001 2.09129 A42 2.06854 -0.00002 0.00000 0.00006 0.00006 2.06860 A43 2.09393 -0.00001 0.00000 -0.00001 -0.00001 2.09392 A44 2.09375 0.00001 0.00000 0.00008 0.00008 2.09383 A45 2.09550 0.00000 0.00000 -0.00007 -0.00007 2.09543 A46 2.08719 0.00000 0.00000 0.00005 0.00005 2.08724 A47 2.09775 0.00000 0.00000 -0.00010 -0.00010 2.09765 A48 2.09824 0.00000 0.00000 0.00005 0.00005 2.09829 A49 2.09499 0.00001 0.00000 -0.00007 -0.00007 2.09492 A50 2.09558 0.00000 0.00000 0.00006 0.00006 2.09564 A51 2.09262 0.00000 0.00000 0.00001 0.00001 2.09263 A52 2.12214 0.00000 0.00000 0.00002 0.00002 2.12216 A53 2.09098 -0.00001 0.00000 -0.00018 -0.00018 2.09080 A54 2.07007 0.00000 0.00000 0.00015 0.00015 2.07022 A55 1.94520 0.00008 0.00000 0.00008 0.00008 1.94527 A56 1.94500 -0.00010 0.00000 -0.00053 -0.00053 1.94447 A57 1.94466 0.00002 0.00000 0.00017 0.00017 1.94483 A58 1.85827 0.00000 0.00000 0.00009 0.00009 1.85836 A59 1.88303 -0.00004 0.00000 0.00023 0.00023 1.88325 A60 1.88392 0.00003 0.00000 -0.00002 -0.00002 1.88390 D1 3.14100 0.00099 0.00000 0.03041 0.03043 -3.11175 D2 0.04715 -0.00100 0.00000 -0.02786 -0.02788 0.01926 D3 -0.03088 0.00076 0.00000 0.03030 0.03033 -0.00055 D4 -3.12473 -0.00122 0.00000 -0.02796 -0.02799 3.13047 D5 2.07106 -0.00010 0.00000 0.00225 0.00225 2.07331 D6 -2.13886 -0.00011 0.00000 0.00207 0.00207 -2.13679 D7 -0.03340 -0.00012 0.00000 0.00180 0.00180 -0.03160 D8 -1.04124 0.00011 0.00000 0.00233 0.00233 -1.03891 D9 1.03203 0.00010 0.00000 0.00214 0.00214 1.03417 D10 3.13749 0.00009 0.00000 0.00187 0.00187 3.13936 D11 -2.87980 -0.00390 0.00000 0.00000 0.00001 -2.87979 D12 1.30607 -0.00084 0.00000 0.05211 0.05205 1.35812 D13 -0.96210 -0.00105 0.00000 0.04407 0.04413 -0.91797 D14 0.21458 -0.00193 0.00000 0.05768 0.05767 0.27225 D15 -1.88274 0.00113 0.00000 0.10979 0.10971 -1.77303 D16 2.13227 0.00092 0.00000 0.10175 0.10179 2.23407 D17 0.98206 -0.00111 0.00000 -0.01975 -0.01958 0.96248 D18 3.08308 -0.00099 0.00000 -0.01960 -0.01943 3.06365 D19 -1.09880 -0.00109 0.00000 -0.01838 -0.01821 -1.11702 D20 -1.09096 0.00085 0.00000 0.01527 0.01510 -1.07585 D21 1.01006 0.00098 0.00000 0.01542 0.01525 1.02532 D22 3.11137 0.00088 0.00000 0.01664 0.01647 3.12784 D23 -3.02472 0.00011 0.00000 0.00309 0.00308 -3.02164 D24 -0.92370 0.00023 0.00000 0.00324 0.00323 -0.92046 D25 1.17760 0.00013 0.00000 0.00445 0.00445 1.18206 D26 1.25818 -0.00049 0.00000 0.00272 0.00261 1.26080 D27 -0.87190 -0.00069 0.00000 -0.00373 -0.00385 -0.87575 D28 -2.93291 -0.00059 0.00000 -0.00042 -0.00054 -2.93345 D29 -3.03839 0.00115 0.00000 0.02685 0.02703 -3.01136 D30 1.11471 0.00096 0.00000 0.02040 0.02057 1.13528 D31 -0.94630 0.00106 0.00000 0.02371 0.02388 -0.92242 D32 -1.00962 -0.00031 0.00000 0.00309 0.00304 -1.00657 D33 -3.13970 -0.00050 0.00000 -0.00335 -0.00342 3.14006 D34 1.08247 -0.00040 0.00000 -0.00004 -0.00011 1.08236 D35 2.98917 -0.00014 0.00000 -0.02398 -0.02398 2.96519 D36 -1.21784 -0.00015 0.00000 -0.02481 -0.02481 -1.24265 D37 0.88901 -0.00012 0.00000 -0.02324 -0.02324 0.86577 D38 -1.16507 0.00003 0.00000 -0.01689 -0.01689 -1.18195 D39 0.91111 0.00001 0.00000 -0.01772 -0.01772 0.89340 D40 3.01796 0.00005 0.00000 -0.01615 -0.01615 3.00182 D41 0.91326 -0.00003 0.00000 -0.01925 -0.01925 0.89402 D42 2.98944 -0.00005 0.00000 -0.02008 -0.02008 2.96936 D43 -1.18690 -0.00001 0.00000 -0.01851 -0.01850 -1.20540 D44 -3.13364 0.00036 0.00000 0.00640 0.00640 -3.12724 D45 -1.03718 0.00033 0.00000 0.00576 0.00576 -1.03142 D46 1.05483 0.00036 0.00000 0.00489 0.00489 1.05971 D47 0.98297 -0.00030 0.00000 -0.00345 -0.00345 0.97953 D48 3.07943 -0.00033 0.00000 -0.00409 -0.00408 3.07535 D49 -1.11175 -0.00031 0.00000 -0.00496 -0.00496 -1.11671 D50 -1.09283 -0.00001 0.00000 0.00007 0.00007 -1.09276 D51 1.00363 -0.00004 0.00000 -0.00056 -0.00057 1.00307 D52 3.09564 -0.00001 0.00000 -0.00144 -0.00144 3.09420 D53 1.26980 -0.00026 0.00000 -0.00188 -0.00188 1.26792 D54 -1.85310 -0.00026 0.00000 -0.00179 -0.00179 -1.85489 D55 -2.87610 0.00025 0.00000 0.00122 0.00123 -2.87487 D56 0.28419 0.00024 0.00000 0.00131 0.00131 0.28550 D57 -0.79392 0.00003 0.00000 -0.00023 -0.00024 -0.79415 D58 2.36638 0.00003 0.00000 -0.00015 -0.00015 2.36623 D59 -3.12157 0.00000 0.00000 0.00020 0.00020 -3.12137 D60 0.02470 0.00001 0.00000 0.00008 0.00008 0.02478 D61 0.00223 0.00000 0.00000 0.00012 0.00012 0.00235 D62 -3.13469 0.00001 0.00000 0.00000 0.00000 -3.13469 D63 3.12126 0.00000 0.00000 -0.00022 -0.00022 3.12104 D64 -0.02320 0.00000 0.00000 -0.00032 -0.00032 -0.02352 D65 -0.00226 0.00000 0.00000 -0.00013 -0.00013 -0.00239 D66 3.13647 0.00000 0.00000 -0.00023 -0.00023 3.13624 D67 -0.00074 0.00000 0.00000 0.00011 0.00011 -0.00063 D68 -3.13964 0.00000 0.00000 -0.00018 -0.00018 -3.13981 D69 3.13623 -0.00001 0.00000 0.00023 0.00023 3.13646 D70 -0.00266 -0.00001 0.00000 -0.00006 -0.00006 -0.00272 D71 -0.00080 0.00000 0.00000 -0.00033 -0.00033 -0.00113 D72 -3.14042 0.00000 0.00000 -0.00027 -0.00027 -3.14069 D73 3.13809 0.00000 0.00000 -0.00004 -0.00004 3.13805 D74 -0.00153 0.00000 0.00000 0.00002 0.00002 -0.00151 D75 0.00077 0.00000 0.00000 0.00031 0.00031 0.00109 D76 -3.13899 0.00000 0.00000 0.00020 0.00020 -3.13879 D77 3.14039 0.00000 0.00000 0.00025 0.00025 3.14065 D78 0.00063 0.00000 0.00000 0.00014 0.00014 0.00077 D79 0.00080 0.00000 0.00000 -0.00008 -0.00008 0.00072 D80 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13794 D81 3.14057 0.00000 0.00000 0.00003 0.00003 3.14060 D82 0.00181 0.00000 0.00000 0.00013 0.00013 0.00194 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.222545 0.001800 NO RMS Displacement 0.041480 0.001200 NO Predicted change in Energy=-2.749949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648401 0.122945 0.728225 2 6 0 0.689778 0.119401 0.748682 3 6 0 1.586068 0.146967 1.972971 4 1 0 2.596274 0.408138 1.621519 5 6 0 1.674841 -1.242073 2.648339 6 1 0 2.001018 -2.008760 1.934394 7 1 0 2.383705 -1.237403 3.484537 8 1 0 0.697205 -1.553409 3.033806 9 14 0 1.223624 1.560478 3.225472 10 6 0 -0.378739 1.301441 4.206733 11 1 0 -0.449245 2.029675 5.023823 12 1 0 -1.259327 1.441317 3.570029 13 1 0 -0.445760 0.300649 4.648847 14 6 0 1.137744 3.211212 2.302828 15 1 0 0.946209 4.039272 2.995317 16 1 0 2.072721 3.432758 1.774526 17 1 0 0.334805 3.197885 1.557584 18 6 0 2.680785 1.606959 4.442191 19 6 0 3.937318 2.099626 4.039474 20 6 0 5.028337 2.121244 4.908993 21 6 0 4.889016 1.647253 6.215001 22 6 0 3.654948 1.155414 6.641457 23 6 0 2.568417 1.137792 5.763922 24 1 0 1.616163 0.752604 6.121570 25 1 0 3.537006 0.786796 7.657599 26 1 0 5.736527 1.663249 6.895627 27 1 0 5.985728 2.509282 4.569635 28 1 0 4.071096 2.479465 3.027962 29 6 0 -1.487180 0.057845 -0.517230 30 1 0 -2.123330 -0.838073 -0.527021 31 1 0 -2.163191 0.920863 -0.591083 32 1 0 -0.864631 0.038723 -1.418576 33 1 0 -1.199287 0.147374 1.669641 34 1 0 1.203634 0.083715 -0.215381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338339 0.000000 3 C 2.557894 1.517557 0.000000 4 H 3.377457 2.116587 1.101019 0.000000 5 C 3.308710 2.536268 1.547073 2.150951 0.000000 6 H 3.608106 2.766646 2.195639 2.508707 1.097232 7 H 4.317577 3.492164 2.199440 2.494759 1.096238 8 H 3.152224 2.831985 2.192425 3.073871 1.096033 9 Si 3.436163 2.914821 1.923054 2.405145 2.896717 10 C 3.682606 3.807500 3.191076 4.041289 3.621497 11 H 4.703981 4.819060 4.122473 4.845641 4.567165 12 H 3.191737 3.675115 3.510301 4.441825 4.081597 13 H 3.929874 4.066150 3.363369 4.293045 3.298328 14 C 3.899625 3.489318 3.114385 3.232448 4.498844 15 H 4.797927 4.525319 4.074880 4.218433 5.342649 16 H 4.410681 3.734062 3.327557 3.073410 4.772411 17 H 3.333134 3.202716 3.323598 3.591799 4.764312 18 C 5.203779 4.451848 3.070347 3.066025 3.513803 19 C 5.991698 5.029624 3.689401 3.241301 4.268607 20 C 7.327848 6.335507 4.936315 4.433638 5.260075 21 C 7.942997 7.060352 5.581679 5.281302 5.603588 22 C 7.385872 6.677600 5.204996 5.184495 5.061004 23 C 6.061028 5.451516 4.039560 4.206265 4.021081 24 H 5.883271 5.488812 4.192681 4.618412 4.005684 25 H 8.122472 7.502350 6.044049 6.120672 5.716350 26 H 9.009809 8.101732 6.614979 6.265198 6.555733 27 H 8.028866 6.954013 5.628517 4.959294 6.028913 28 H 5.754618 4.711511 3.567761 2.905784 4.442522 29 C 1.502980 2.519021 3.956501 4.622937 4.659291 30 H 2.162086 3.233845 4.580383 5.333285 4.967115 31 H 2.161443 3.252190 4.607628 5.273613 5.468330 32 H 2.159307 2.668278 4.185718 4.621310 4.962777 33 H 1.091025 2.101788 2.801824 3.804812 3.339016 34 H 2.078934 1.093042 2.222418 2.327852 3.190712 6 7 8 9 10 6 H 0.000000 7 H 1.773241 0.000000 8 H 1.765213 1.774064 0.000000 9 Si 3.874362 3.039908 3.163882 0.000000 10 C 4.667354 3.820784 3.268575 1.896717 0.000000 11 H 5.644228 4.590077 4.255938 2.500540 1.096782 12 H 5.020775 4.522669 3.617173 2.509574 1.095625 13 H 4.323001 3.424484 2.711505 2.529823 1.096149 14 C 5.303686 4.768546 4.840456 1.893032 3.093832 15 H 6.230318 5.490813 5.598354 2.504865 3.273947 16 H 5.444338 4.983097 5.323504 2.516276 4.058053 17 H 5.479726 5.251945 4.988523 2.500591 3.335211 18 C 4.452477 3.015916 3.988241 1.898917 3.083743 19 C 5.005941 3.722556 4.985415 2.883993 4.392427 20 C 5.921978 4.505958 5.981481 4.198160 5.513775 21 C 6.326970 4.696089 6.159182 4.730741 5.648183 22 C 5.907954 4.160261 5.394545 4.212406 4.713792 23 C 4.988788 3.297160 4.265857 2.903594 3.337266 24 H 5.030475 3.391635 3.961877 3.032182 2.819123 25 H 6.552058 4.779323 5.909357 5.059058 5.244654 26 H 7.214673 5.593811 7.117255 5.817808 6.690106 27 H 6.575341 5.309393 6.843443 5.038317 6.488221 28 H 5.062142 4.107415 5.258066 2.998608 4.751660 29 C 4.738021 5.716254 4.469623 4.859443 5.009092 30 H 4.943614 6.046936 4.598544 5.571028 5.479922 31 H 5.683428 6.476346 5.238674 5.142539 5.133044 32 H 4.862770 6.018364 4.979751 5.314483 5.785728 33 H 3.867940 4.248446 2.889687 3.207487 2.905513 34 H 3.104159 4.102111 3.673399 3.744422 4.851995 11 12 13 14 15 11 H 0.000000 12 H 1.765195 0.000000 13 H 1.769223 1.768294 0.000000 14 C 3.364279 3.237943 4.059884 0.000000 15 H 3.178145 3.456017 4.318453 1.096317 0.000000 16 H 4.345904 4.276940 4.941110 1.096526 1.768395 17 H 3.740890 3.110743 4.308035 1.095572 1.774493 18 C 3.211553 4.038885 3.394766 3.087310 3.319390 19 C 4.496195 5.259170 4.776926 3.476949 3.714730 20 C 5.479551 6.464507 5.774771 4.807998 4.899465 21 C 5.482899 6.696298 5.720666 5.641197 5.624398 22 C 4.497274 5.802199 4.638634 5.420915 5.380357 23 C 3.232567 4.422321 3.321064 4.280778 4.326120 24 H 2.664934 3.905526 2.573850 4.566884 4.585246 25 H 4.936773 6.335727 5.015113 6.348844 6.247216 26 H 6.473151 7.749247 6.717542 6.681227 6.618538 27 H 6.468785 7.391250 6.800615 5.397599 5.496917 28 H 4.961779 5.457563 5.270341 3.108992 3.492704 29 C 5.972326 4.321064 5.275591 4.978622 5.840474 30 H 6.468261 4.767383 5.558825 5.919405 6.754068 31 H 5.974465 4.289836 5.548972 4.951423 5.679358 32 H 6.755808 5.197041 6.087502 5.284226 6.226234 33 H 3.918693 2.299863 3.076843 3.905092 4.637612 34 H 5.828209 4.715781 5.140843 4.015838 5.101106 16 17 18 19 20 16 H 0.000000 17 H 1.767083 0.000000 18 C 3.289335 4.044210 0.000000 19 C 3.222414 4.510438 1.408466 0.000000 20 C 4.503401 5.866885 2.448141 1.395297 0.000000 21 C 5.553140 6.696031 2.832095 2.417290 1.396329 22 C 5.601496 6.406310 2.447377 2.782370 2.412562 23 C 4.629024 5.189055 1.407023 2.402651 2.783754 24 H 5.127228 5.333971 2.164175 3.396668 3.871234 25 H 6.614817 7.299153 3.427044 3.869703 3.399950 26 H 6.540666 7.747800 3.919192 3.403702 2.158241 27 H 4.896638 6.440463 3.428276 2.155197 1.087352 28 H 2.544283 4.078972 2.166628 1.088728 2.140773 29 C 5.414340 4.181427 6.660897 7.372760 8.726596 30 H 6.414356 5.164975 7.331492 8.137223 9.458020 31 H 5.463393 4.005194 7.019165 7.749048 9.132898 32 H 5.508486 4.502942 7.026944 7.556212 8.893936 33 H 4.637972 3.416374 4.987223 5.984322 7.291973 34 H 3.991382 3.687319 5.118127 5.444328 6.711116 21 22 23 24 25 21 C 0.000000 22 C 1.395240 0.000000 23 C 2.418306 1.396756 0.000000 24 H 3.394215 2.142238 1.087690 0.000000 25 H 2.156249 1.087352 2.155778 2.459714 0.000000 26 H 1.087098 2.157653 3.404964 4.290202 2.487300 27 H 2.157104 3.399697 3.871087 4.958580 4.301014 28 H 3.393933 3.870870 3.397588 4.310354 4.958217 29 C 9.407711 8.882170 7.554272 7.361188 9.622975 30 H 10.040155 9.420699 8.092744 7.792164 10.083036 31 H 9.827718 9.285224 7.925986 7.705293 10.027511 32 H 9.693468 9.307939 8.036296 7.969803 10.114889 33 H 7.744506 7.021303 5.651518 5.302145 7.661395 34 H 7.574728 7.360279 6.223003 6.385494 8.241527 26 27 28 29 30 26 H 0.000000 27 H 2.487591 0.000000 28 H 4.289370 2.458345 0.000000 29 C 10.474240 9.366435 7.023323 0.000000 30 H 11.096381 10.145813 7.874953 1.098841 0.000000 31 H 10.909055 9.775529 7.375165 1.098747 1.760554 32 H 10.739662 9.428137 7.077453 1.095609 1.774250 33 H 8.815572 8.100186 5.921202 2.207555 2.578815 34 H 8.579538 7.186666 4.947851 2.707816 3.466339 31 32 33 34 31 H 0.000000 32 H 1.774592 0.000000 33 H 2.576483 3.108196 0.000000 34 H 3.489625 2.393204 3.054733 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2819937 0.3016070 0.2988188 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3160543708 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.005898 0.018953 -0.001231 Rot= 0.999999 -0.001298 -0.000402 -0.000546 Ang= -0.17 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938786289 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083018 -0.001984481 0.000079052 2 6 0.000030623 0.002749744 0.000100944 3 6 -0.000480839 0.001242114 0.000086479 4 1 0.000498934 -0.001998980 -0.000221307 5 6 -0.000002726 0.000055092 0.000010954 6 1 0.000004876 0.000008558 -0.000007135 7 1 -0.000005347 0.000004200 -0.000011615 8 1 0.000044411 -0.000075060 0.000069158 9 14 -0.000096926 0.000007290 0.000107420 10 6 -0.000094710 0.000024347 0.000041309 11 1 0.000058730 -0.000018206 -0.000040161 12 1 0.000030833 -0.000053716 -0.000037118 13 1 0.000018614 -0.000019881 -0.000049949 14 6 0.000020420 0.000061168 -0.000094697 15 1 -0.000004939 -0.000034423 0.000029158 16 1 -0.000019050 -0.000004399 0.000003125 17 1 -0.000002460 -0.000001944 -0.000008098 18 6 0.000005954 -0.000008409 -0.000024722 19 6 -0.000003997 -0.000013367 0.000026220 20 6 0.000004184 -0.000010407 -0.000008987 21 6 -0.000002896 0.000009362 0.000018670 22 6 0.000017986 -0.000000548 -0.000005072 23 6 -0.000030733 0.000033050 -0.000025330 24 1 0.000005925 -0.000015830 0.000008046 25 1 0.000004945 -0.000000475 -0.000003466 26 1 -0.000006681 0.000003714 0.000009580 27 1 -0.000009573 0.000007214 -0.000002897 28 1 0.000008377 -0.000002027 0.000006093 29 6 -0.000006458 0.000072058 0.000015014 30 1 -0.000001104 -0.000016466 0.000018282 31 1 -0.000003700 -0.000007604 -0.000025464 32 1 0.000005230 -0.000022043 -0.000001007 33 1 0.000032090 0.000117344 -0.000102676 34 1 0.000063022 -0.000106990 0.000040198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749744 RMS 0.000416948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458253 RMS 0.000183855 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-04 DEPred=-2.75D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.0538D+00 6.3176D-01 Trust test= 1.03D+00 RLast= 2.11D-01 DXMaxT set to 6.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00124 0.00158 0.00252 0.00265 Eigenvalues --- 0.00311 0.00819 0.01226 0.01936 0.02019 Eigenvalues --- 0.02104 0.02136 0.02157 0.02416 0.02501 Eigenvalues --- 0.02570 0.02642 0.02745 0.02834 0.03136 Eigenvalues --- 0.03403 0.03507 0.03558 0.04269 0.04288 Eigenvalues --- 0.05027 0.05190 0.05338 0.05400 0.05488 Eigenvalues --- 0.07014 0.07137 0.08535 0.08797 0.11641 Eigenvalues --- 0.11777 0.12369 0.12688 0.12736 0.12862 Eigenvalues --- 0.13564 0.14086 0.14230 0.14453 0.14759 Eigenvalues --- 0.14900 0.15101 0.15749 0.15968 0.16018 Eigenvalues --- 0.16039 0.16080 0.16235 0.16581 0.16797 Eigenvalues --- 0.17243 0.18465 0.18751 0.19288 0.19801 Eigenvalues --- 0.19823 0.20823 0.21892 0.22083 0.23441 Eigenvalues --- 0.28344 0.32121 0.32136 0.33446 0.33688 Eigenvalues --- 0.33814 0.33825 0.33913 0.33941 0.34000 Eigenvalues --- 0.34048 0.34078 0.34197 0.34332 0.34421 Eigenvalues --- 0.34691 0.34943 0.35044 0.35124 0.35131 Eigenvalues --- 0.35163 0.35179 0.35756 0.36613 0.41451 Eigenvalues --- 0.41537 0.45501 0.45780 0.46731 0.59769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13742741D-05 EMin= 6.64600367D-04 Quartic linear search produced a step of 0.07725. Iteration 1 RMS(Cart)= 0.01405868 RMS(Int)= 0.00007528 Iteration 2 RMS(Cart)= 0.00009479 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001014 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52909 0.00006 -0.00007 0.00005 -0.00002 2.52907 R2 2.84022 0.00000 0.00000 0.00001 0.00002 2.84024 R3 2.06174 -0.00010 -0.00001 -0.00029 -0.00030 2.06144 R4 2.86777 -0.00013 0.00002 -0.00079 -0.00076 2.86700 R5 2.06555 0.00000 0.00004 0.00004 0.00008 2.06563 R6 2.08062 0.00005 0.00004 -0.00001 0.00003 2.08066 R7 2.92354 0.00003 0.00012 0.00061 0.00073 2.92427 R8 3.63405 -0.00005 -0.00008 0.00014 0.00005 3.63410 R9 2.07347 0.00000 0.00002 0.00003 0.00005 2.07351 R10 2.07159 -0.00001 0.00001 0.00004 0.00005 2.07164 R11 2.07120 0.00000 0.00000 -0.00004 -0.00004 2.07117 R12 3.58428 -0.00004 0.00010 0.00009 0.00019 3.58446 R13 3.57731 0.00005 -0.00003 0.00017 0.00014 3.57745 R14 3.58843 0.00000 0.00004 -0.00007 -0.00003 3.58840 R15 2.07262 -0.00005 0.00002 -0.00019 -0.00018 2.07244 R16 2.07043 -0.00001 0.00002 -0.00001 0.00001 2.07044 R17 2.07142 0.00000 0.00000 -0.00003 -0.00004 2.07138 R18 2.07174 0.00000 0.00000 -0.00002 -0.00002 2.07172 R19 2.07213 -0.00002 0.00001 -0.00011 -0.00011 2.07202 R20 2.07033 0.00001 -0.00001 -0.00005 -0.00006 2.07027 R21 2.66161 0.00000 0.00000 -0.00004 -0.00004 2.66157 R22 2.65889 -0.00001 -0.00001 -0.00002 -0.00002 2.65887 R23 2.63673 -0.00001 0.00000 0.00000 0.00000 2.63673 R24 2.05740 0.00000 0.00000 -0.00002 -0.00002 2.05738 R25 2.63868 0.00000 0.00000 -0.00003 -0.00004 2.63864 R26 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R27 2.63662 -0.00001 0.00000 0.00002 0.00002 2.63664 R28 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R29 2.63949 0.00002 0.00000 0.00003 0.00003 2.63952 R30 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R31 2.05544 0.00000 0.00000 0.00004 0.00004 2.05548 R32 2.07651 0.00001 -0.00002 0.00002 0.00000 2.07651 R33 2.07633 0.00000 -0.00001 0.00003 0.00002 2.07635 R34 2.07040 0.00000 -0.00001 0.00001 0.00000 2.07040 A1 2.17799 0.00002 -0.00003 0.00014 0.00011 2.17809 A2 2.08488 0.00001 0.00008 0.00005 0.00012 2.08500 A3 2.01995 -0.00003 -0.00005 -0.00009 -0.00015 2.01981 A4 2.21784 0.00013 0.00028 0.00083 0.00106 2.21890 A5 2.04504 0.00000 -0.00001 0.00023 0.00018 2.04521 A6 2.02027 -0.00014 -0.00020 -0.00110 -0.00135 2.01892 A7 1.86365 0.00002 -0.00019 0.00092 0.00063 1.86429 A8 1.94955 0.00005 -0.00139 0.00077 -0.00064 1.94892 A9 2.01250 -0.00005 0.00217 -0.00139 0.00077 2.01327 A10 1.87515 -0.00068 -0.00255 -0.00175 -0.00431 1.87084 A11 1.77877 0.00069 0.00202 0.00335 0.00536 1.78413 A12 1.96756 -0.00005 -0.00005 -0.00158 -0.00161 1.96595 A13 1.93947 -0.00004 0.00005 -0.00059 -0.00054 1.93893 A14 1.94580 -0.00004 0.00008 -0.00078 -0.00071 1.94509 A15 1.93627 0.00017 -0.00022 0.00189 0.00167 1.93794 A16 1.88292 0.00001 -0.00006 -0.00029 -0.00035 1.88257 A17 1.87079 -0.00004 0.00000 -0.00009 -0.00009 1.87070 A18 1.88570 -0.00006 0.00015 -0.00015 0.00000 1.88570 A19 1.97773 -0.00013 0.00052 -0.00293 -0.00242 1.97531 A20 1.90929 0.00004 0.00013 0.00147 0.00160 1.91088 A21 1.86574 0.00004 -0.00044 0.00061 0.00017 1.86591 A22 1.91019 0.00004 0.00004 0.00028 0.00032 1.91051 A23 1.89667 0.00004 -0.00021 0.00045 0.00024 1.89690 A24 1.90261 -0.00004 -0.00007 0.00021 0.00015 1.90276 A25 1.92735 -0.00005 -0.00003 0.00009 0.00007 1.92742 A26 1.94005 -0.00003 0.00020 -0.00031 -0.00011 1.93994 A27 1.96601 -0.00005 0.00002 -0.00057 -0.00056 1.96546 A28 1.87182 0.00007 -0.00014 0.00070 0.00056 1.87238 A29 1.87738 0.00006 -0.00004 0.00040 0.00036 1.87774 A30 1.87739 0.00001 -0.00003 -0.00024 -0.00026 1.87712 A31 1.93767 -0.00007 0.00004 -0.00073 -0.00070 1.93698 A32 1.95231 0.00002 -0.00009 0.00034 0.00025 1.95255 A33 1.93283 0.00001 0.00011 -0.00015 -0.00005 1.93279 A34 1.87621 0.00003 -0.00001 0.00038 0.00038 1.87659 A35 1.88685 0.00002 0.00002 0.00025 0.00027 1.88711 A36 1.87511 -0.00001 -0.00006 -0.00005 -0.00011 1.87500 A37 2.10592 0.00000 -0.00001 -0.00011 -0.00012 2.10579 A38 2.13230 0.00002 0.00001 0.00010 0.00011 2.13241 A39 2.04483 -0.00002 0.00000 0.00000 0.00001 2.04484 A40 2.12329 0.00002 0.00000 0.00006 0.00005 2.12335 A41 2.09129 0.00000 0.00000 -0.00009 -0.00009 2.09120 A42 2.06860 -0.00002 0.00000 0.00003 0.00003 2.06863 A43 2.09392 0.00000 0.00000 -0.00002 -0.00002 2.09390 A44 2.09383 -0.00001 0.00001 -0.00006 -0.00006 2.09377 A45 2.09543 0.00001 -0.00001 0.00008 0.00008 2.09551 A46 2.08724 -0.00001 0.00000 -0.00004 -0.00004 2.08721 A47 2.09765 0.00001 -0.00001 0.00011 0.00010 2.09775 A48 2.09829 0.00000 0.00000 -0.00007 -0.00006 2.09823 A49 2.09492 0.00002 -0.00001 0.00007 0.00007 2.09499 A50 2.09564 -0.00001 0.00000 -0.00010 -0.00010 2.09554 A51 2.09263 0.00000 0.00000 0.00003 0.00003 2.09266 A52 2.12216 -0.00001 0.00000 -0.00007 -0.00007 2.12209 A53 2.09080 0.00002 -0.00001 0.00017 0.00016 2.09096 A54 2.07022 -0.00001 0.00001 -0.00010 -0.00009 2.07013 A55 1.94527 -0.00004 0.00001 -0.00048 -0.00048 1.94480 A56 1.94447 0.00005 -0.00004 0.00052 0.00048 1.94495 A57 1.94483 0.00000 0.00001 -0.00007 -0.00006 1.94477 A58 1.85836 0.00000 0.00001 0.00001 0.00001 1.85838 A59 1.88325 0.00001 0.00002 -0.00004 -0.00003 1.88323 A60 1.88390 -0.00001 0.00000 0.00007 0.00007 1.88397 D1 -3.11175 0.00043 0.00235 0.00243 0.00479 -3.10696 D2 0.01926 -0.00035 -0.00215 -0.00254 -0.00470 0.01457 D3 -0.00055 0.00047 0.00234 0.00620 0.00855 0.00800 D4 3.13047 -0.00030 -0.00216 0.00123 -0.00093 3.12953 D5 2.07331 0.00002 0.00017 0.00512 0.00530 2.07861 D6 -2.13679 0.00002 0.00016 0.00515 0.00531 -2.13148 D7 -0.03160 0.00005 0.00014 0.00556 0.00570 -0.02591 D8 -1.03891 -0.00002 0.00018 0.00148 0.00166 -1.03725 D9 1.03417 -0.00002 0.00017 0.00151 0.00167 1.03585 D10 3.13936 0.00000 0.00014 0.00191 0.00206 3.14142 D11 -2.87979 -0.00146 0.00000 0.00000 0.00000 -2.87979 D12 1.35812 -0.00069 0.00402 0.00114 0.00516 1.36328 D13 -0.91797 -0.00062 0.00341 0.00396 0.00738 -0.91060 D14 0.27225 -0.00069 0.00445 0.00490 0.00935 0.28160 D15 -1.77303 0.00008 0.00847 0.00605 0.01451 -1.75852 D16 2.23407 0.00014 0.00786 0.00886 0.01673 2.25079 D17 0.96248 -0.00008 -0.00151 -0.00089 -0.00239 0.96008 D18 3.06365 -0.00012 -0.00150 -0.00220 -0.00369 3.05996 D19 -1.11702 -0.00011 -0.00141 -0.00163 -0.00303 -1.12005 D20 -1.07585 0.00027 0.00117 -0.00137 -0.00021 -1.07607 D21 1.02532 0.00023 0.00118 -0.00268 -0.00151 1.02381 D22 3.12784 0.00024 0.00127 -0.00211 -0.00085 3.12699 D23 -3.02164 -0.00014 0.00024 -0.00358 -0.00334 -3.02498 D24 -0.92046 -0.00018 0.00025 -0.00489 -0.00464 -0.92510 D25 1.18206 -0.00018 0.00034 -0.00432 -0.00397 1.17808 D26 1.26080 -0.00013 0.00020 0.00893 0.00912 1.26992 D27 -0.87575 -0.00013 -0.00030 0.00951 0.00920 -0.86654 D28 -2.93345 -0.00013 -0.00004 0.00814 0.00809 -2.92536 D29 -3.01136 0.00030 0.00209 0.01148 0.01359 -2.99777 D30 1.13528 0.00031 0.00159 0.01206 0.01367 1.14896 D31 -0.92242 0.00031 0.00184 0.01069 0.01255 -0.90986 D32 -1.00657 -0.00012 0.00023 0.01064 0.01087 -0.99571 D33 3.14006 -0.00011 -0.00026 0.01123 0.01096 -3.13216 D34 1.08236 -0.00011 -0.00001 0.00985 0.00984 1.09220 D35 2.96519 -0.00001 -0.00185 -0.00037 -0.00222 2.96297 D36 -1.24265 0.00003 -0.00192 0.00037 -0.00155 -1.24420 D37 0.86577 -0.00001 -0.00180 -0.00056 -0.00236 0.86341 D38 -1.18195 -0.00001 -0.00130 -0.00029 -0.00160 -1.18355 D39 0.89340 0.00002 -0.00137 0.00044 -0.00093 0.89247 D40 3.00182 -0.00002 -0.00125 -0.00049 -0.00174 3.00008 D41 0.89402 -0.00001 -0.00149 0.00039 -0.00109 0.89292 D42 2.96936 0.00003 -0.00155 0.00113 -0.00043 2.96894 D43 -1.20540 -0.00001 -0.00143 0.00020 -0.00123 -1.20663 D44 -3.12724 -0.00006 0.00049 0.00055 0.00104 -3.12620 D45 -1.03142 -0.00006 0.00045 0.00077 0.00121 -1.03020 D46 1.05971 -0.00005 0.00038 0.00082 0.00120 1.06091 D47 0.97953 0.00005 -0.00027 0.00306 0.00279 0.98232 D48 3.07535 0.00005 -0.00032 0.00327 0.00296 3.07831 D49 -1.11671 0.00006 -0.00038 0.00333 0.00295 -1.11376 D50 -1.09276 0.00000 0.00001 0.00222 0.00223 -1.09053 D51 1.00307 -0.00001 -0.00004 0.00244 0.00240 1.00547 D52 3.09420 0.00001 -0.00011 0.00250 0.00239 3.09658 D53 1.26792 0.00007 -0.00015 0.01054 0.01039 1.27831 D54 -1.85489 0.00006 -0.00014 0.01080 0.01066 -1.84423 D55 -2.87487 -0.00004 0.00009 0.00763 0.00772 -2.86715 D56 0.28550 -0.00005 0.00010 0.00789 0.00799 0.29350 D57 -0.79415 0.00001 -0.00002 0.00835 0.00833 -0.78582 D58 2.36623 0.00001 -0.00001 0.00861 0.00860 2.37483 D59 -3.12137 -0.00001 0.00002 0.00012 0.00013 -3.12124 D60 0.02478 -0.00001 0.00001 0.00019 0.00019 0.02497 D61 0.00235 -0.00001 0.00001 -0.00013 -0.00012 0.00222 D62 -3.13469 0.00000 0.00000 -0.00006 -0.00006 -3.13475 D63 3.12104 0.00001 -0.00002 -0.00039 -0.00040 3.12064 D64 -0.02352 0.00002 -0.00002 -0.00028 -0.00030 -0.02382 D65 -0.00239 0.00000 -0.00001 -0.00013 -0.00014 -0.00253 D66 3.13624 0.00001 -0.00002 -0.00002 -0.00004 3.13619 D67 -0.00063 0.00000 0.00001 0.00021 0.00022 -0.00042 D68 -3.13981 0.00001 -0.00001 0.00045 0.00044 -3.13937 D69 3.13646 0.00000 0.00002 0.00014 0.00016 3.13662 D70 -0.00272 0.00000 -0.00001 0.00039 0.00038 -0.00234 D71 -0.00113 0.00000 -0.00003 -0.00002 -0.00005 -0.00118 D72 -3.14069 0.00000 -0.00002 0.00005 0.00003 -3.14066 D73 3.13805 0.00000 0.00000 -0.00027 -0.00027 3.13778 D74 -0.00151 0.00000 0.00000 -0.00020 -0.00020 -0.00171 D75 0.00109 -0.00001 0.00002 -0.00023 -0.00021 0.00088 D76 -3.13879 -0.00001 0.00002 -0.00010 -0.00008 -3.13887 D77 3.14065 -0.00001 0.00002 -0.00030 -0.00028 3.14036 D78 0.00077 0.00000 0.00001 -0.00017 -0.00016 0.00061 D79 0.00072 0.00001 -0.00001 0.00031 0.00031 0.00103 D80 -3.13794 0.00000 0.00000 0.00021 0.00021 -3.13773 D81 3.14060 0.00000 0.00000 0.00018 0.00018 3.14078 D82 0.00194 0.00000 0.00001 0.00007 0.00008 0.00203 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.057638 0.001800 NO RMS Displacement 0.014051 0.001200 NO Predicted change in Energy=-7.261216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645486 0.134224 0.722232 2 6 0 0.692433 0.116693 0.750315 3 6 0 1.583129 0.141661 1.978236 4 1 0 2.597889 0.390125 1.630659 5 6 0 1.659359 -1.246888 2.657017 6 1 0 1.981349 -2.017278 1.945123 7 1 0 2.367295 -1.245527 3.494047 8 1 0 0.679233 -1.550995 3.041878 9 14 0 1.222733 1.557946 3.228233 10 6 0 -0.377543 1.295883 4.212283 11 1 0 -0.447707 2.023396 5.029919 12 1 0 -1.259416 1.434215 3.577012 13 1 0 -0.441794 0.294539 4.653511 14 6 0 1.132110 3.207789 2.304299 15 1 0 0.942671 4.035888 2.997305 16 1 0 2.064660 3.429617 1.771960 17 1 0 0.326205 3.193188 1.562334 18 6 0 2.682086 1.607826 4.442160 19 6 0 3.934198 2.111582 4.039466 20 6 0 5.027055 2.135933 4.906600 21 6 0 4.894141 1.653316 6.210094 22 6 0 3.664562 1.150215 6.636420 23 6 0 2.576044 1.130218 5.761374 24 1 0 1.627370 0.736314 6.119103 25 1 0 3.551684 0.774756 7.650627 26 1 0 5.743015 1.671374 6.888967 27 1 0 5.980766 2.533010 4.567353 28 1 0 4.062904 2.498138 3.029855 29 6 0 -1.478112 0.065054 -0.527138 30 1 0 -2.127445 -0.821410 -0.528267 31 1 0 -2.140785 0.936880 -0.616875 32 1 0 -0.850791 0.024126 -1.424439 33 1 0 -1.201296 0.177875 1.659869 34 1 0 1.211358 0.060946 -0.210122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338329 0.000000 3 C 2.558189 1.517153 0.000000 4 H 3.377900 2.116727 1.101037 0.000000 5 C 3.311069 2.535708 1.547457 2.148037 0.000000 6 H 3.608973 2.764544 2.195607 2.504915 1.097256 7 H 4.320130 3.491256 2.199293 2.490130 1.096263 8 H 3.158417 2.834187 2.193956 3.072577 1.096014 9 Si 3.434715 2.915220 1.923082 2.409793 2.895518 10 C 3.688049 3.810585 3.188641 4.042075 3.610195 11 H 4.707893 4.821871 4.120436 4.847494 4.556879 12 H 3.196351 3.679102 3.508112 4.444909 4.068655 13 H 3.939816 4.068542 3.358687 4.287941 3.282808 14 C 3.887106 3.487558 3.116228 3.246772 4.499617 15 H 4.787607 4.524563 4.075990 4.230727 5.342018 16 H 4.393910 3.728570 3.329427 3.089144 4.776746 17 H 3.317713 3.202861 3.326357 3.608653 4.763392 18 C 5.204047 4.451058 3.070549 3.065032 3.518820 19 C 5.990618 5.030620 3.695509 3.248305 4.285485 20 C 7.327585 6.335691 4.940958 4.436269 5.276881 21 C 7.944290 7.058664 5.581803 5.276329 5.612428 22 C 7.388259 6.674425 5.200791 5.174280 5.059900 23 C 6.063268 5.448480 4.034261 4.196549 4.015965 24 H 5.886817 5.484699 4.183581 4.605202 3.990007 25 H 8.125835 7.498178 6.037553 6.107183 5.709998 26 H 9.011348 8.099905 6.615130 6.259650 6.565203 27 H 8.027849 6.955203 5.635716 4.965882 6.050750 28 H 5.751709 4.714622 3.578851 2.923651 4.465564 29 C 1.502989 2.519091 3.956509 4.623369 4.658730 30 H 2.161755 3.235200 4.580220 5.334562 4.966584 31 H 2.161800 3.251005 4.608092 5.273081 5.470677 32 H 2.159274 2.668269 4.185209 4.621793 4.957279 33 H 1.090868 2.101723 2.802801 3.805221 3.347776 34 H 2.079068 1.093083 2.221180 2.327940 3.183021 6 7 8 9 10 6 H 0.000000 7 H 1.773053 0.000000 8 H 1.765161 1.774069 0.000000 9 Si 3.873512 3.039760 3.161587 0.000000 10 C 4.656331 3.809037 3.254434 1.896816 0.000000 11 H 5.634121 4.579192 4.242473 2.500617 1.096689 12 H 5.007836 4.510093 3.599474 2.509586 1.095631 13 H 4.307143 3.406925 2.694449 2.529478 1.096130 14 C 5.305802 4.772128 4.836853 1.893106 3.094324 15 H 6.231111 5.492691 5.593268 2.504388 3.275174 16 H 5.450284 4.991407 5.323401 2.516491 4.058615 17 H 5.480418 5.253547 4.982063 2.500600 3.334256 18 C 4.457309 3.023183 3.993791 1.898899 3.084069 19 C 5.024677 3.744709 5.000445 2.883861 4.391621 20 C 5.941029 4.528123 5.997848 4.198077 5.513387 21 C 6.336212 4.707988 6.170142 4.730732 5.648863 22 C 5.905462 4.158965 5.397172 4.212423 4.715534 23 C 4.982385 3.290671 4.264090 2.903654 3.339282 24 H 5.012951 3.371366 3.949692 3.032480 2.822898 25 H 6.543255 4.770900 5.907679 5.059147 5.247152 26 H 7.224809 5.606182 7.129211 5.817799 6.690803 27 H 6.601254 5.337275 6.863849 5.038142 6.487268 28 H 5.089057 4.135891 5.276822 2.998314 4.749855 29 C 4.734559 5.716179 4.472541 4.860669 5.018796 30 H 4.942666 6.046617 4.599529 5.567434 5.478860 31 H 5.681801 6.479611 5.246760 5.146244 5.153511 32 H 4.852040 6.013285 4.976943 5.319724 5.797755 33 H 3.876763 4.257361 2.904364 3.200043 2.905741 34 H 3.091437 4.094378 3.668380 3.750123 4.858739 11 12 13 14 15 11 H 0.000000 12 H 1.765487 0.000000 13 H 1.769369 1.768112 0.000000 14 C 3.365652 3.238018 4.059926 0.000000 15 H 3.180376 3.457448 4.319427 1.096308 0.000000 16 H 4.347843 4.276602 4.941089 1.096468 1.768585 17 H 3.740521 3.109198 4.306666 1.095540 1.774631 18 C 3.211505 4.039067 3.395294 3.087516 3.317929 19 C 4.493314 5.257977 4.777866 3.473352 3.706520 20 C 5.477307 6.463740 5.776079 4.805356 4.892589 21 C 5.483166 6.696819 5.722012 5.641320 5.622524 22 C 4.500450 5.803981 4.639640 5.423486 5.383211 23 C 3.236644 4.424320 3.321606 4.283995 4.330231 24 H 2.673733 3.909326 2.573823 4.572330 4.593650 25 H 4.941897 6.338448 5.016092 6.352733 6.252627 26 H 6.473408 7.749795 6.718987 6.681331 6.616589 27 H 6.465210 7.389748 6.802018 5.393163 5.486903 28 H 4.956939 5.455127 5.271092 3.101546 3.478734 29 C 5.981448 4.332030 5.288265 4.970622 5.835187 30 H 6.465900 4.763888 5.562157 5.906147 6.741558 31 H 5.994440 4.314260 5.574598 4.939851 5.672199 32 H 6.768921 5.212469 6.097694 5.288770 6.233984 33 H 3.915492 2.292860 3.090687 3.878202 4.611897 34 H 5.836243 4.725778 5.142218 4.028798 5.114679 16 17 18 19 20 16 H 0.000000 17 H 1.766937 0.000000 18 C 3.290912 4.044372 0.000000 19 C 3.220865 4.508178 1.408445 0.000000 20 C 4.502818 5.865142 2.448158 1.395296 0.000000 21 C 5.555019 6.696186 2.832109 2.417255 1.396309 22 C 5.605206 6.408176 2.447334 2.782283 2.412530 23 C 4.632944 5.191297 1.407011 2.402628 2.783801 24 H 5.132520 5.337922 2.164278 3.396720 3.871298 25 H 6.619536 7.302044 3.427021 3.869613 3.399883 26 H 6.542588 7.747952 3.919207 3.403712 2.158284 27 H 4.894284 6.437394 3.428254 2.155158 1.087348 28 H 2.538293 4.074264 2.166545 1.088717 2.140783 29 C 5.399757 4.172131 6.661931 7.371245 8.725322 30 H 6.398126 5.148592 7.330615 8.136961 9.458886 31 H 5.441144 3.990729 7.021687 7.743827 9.128222 32 H 5.505833 4.510996 7.028962 7.556974 8.893304 33 H 4.610083 3.381551 4.986638 5.981221 7.291612 34 H 4.000590 3.706216 5.118555 5.447749 6.711629 21 22 23 24 25 21 C 0.000000 22 C 1.395252 0.000000 23 C 2.418378 1.396773 0.000000 24 H 3.394254 2.142214 1.087711 0.000000 25 H 2.156199 1.087349 2.155807 2.459681 0.000000 26 H 1.087098 2.157627 3.404998 4.290170 2.487163 27 H 2.157131 3.399700 3.871129 4.958639 4.300985 28 H 3.393906 3.870773 3.397521 4.310372 4.958117 29 C 9.408426 8.884888 7.557522 7.366623 9.626961 30 H 10.041536 9.421645 8.092666 7.791834 10.084372 31 H 9.829087 9.292892 7.935233 7.720921 10.039028 32 H 9.692501 9.307735 8.037571 7.972046 10.114448 33 H 7.748278 7.027665 5.656642 5.310176 7.670481 34 H 7.570846 7.353901 6.218077 6.378737 8.232742 26 27 28 29 30 26 H 0.000000 27 H 2.487736 0.000000 28 H 4.289412 2.458315 0.000000 29 C 10.474901 9.363734 7.019613 0.000000 30 H 11.098354 10.146949 7.874011 1.098841 0.000000 31 H 10.910153 9.766445 7.363554 1.098758 1.760571 32 H 10.737989 9.426890 7.078550 1.095607 1.774232 33 H 8.820286 8.098280 5.913737 2.207342 2.577646 34 H 8.574757 7.189063 4.956680 2.708092 3.468050 31 32 33 34 31 H 0.000000 32 H 1.774645 0.000000 33 H 2.577264 3.107965 0.000000 34 H 3.488491 2.393403 3.054740 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2819235 0.3015598 0.2987304 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2912896126 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000106 0.002030 -0.000011 Rot= 1.000000 -0.000278 -0.000186 -0.000356 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938793903 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027896 -0.001557026 0.000043559 2 6 0.000072912 0.002010216 -0.000100692 3 6 -0.000366759 0.001023729 0.000282747 4 1 0.000317126 -0.001519846 -0.000183341 5 6 -0.000032741 -0.000004301 -0.000003039 6 1 0.000004159 0.000001526 0.000006167 7 1 -0.000002849 0.000001233 0.000013045 8 1 0.000020478 -0.000018225 0.000016139 9 14 0.000038061 -0.000000332 0.000017655 10 6 -0.000012790 0.000005199 -0.000024203 11 1 0.000012678 0.000004916 -0.000005552 12 1 0.000001004 -0.000022252 0.000002044 13 1 0.000000451 -0.000000695 -0.000016379 14 6 -0.000005847 -0.000001497 -0.000012037 15 1 0.000000669 0.000003530 0.000001517 16 1 -0.000000097 0.000005944 -0.000005499 17 1 0.000009236 0.000012370 -0.000002607 18 6 -0.000015116 0.000005861 -0.000030288 19 6 -0.000002781 -0.000005682 0.000008970 20 6 0.000002461 -0.000001124 -0.000008150 21 6 -0.000013687 0.000000595 0.000024276 22 6 0.000011371 0.000002028 -0.000002946 23 6 -0.000011961 0.000014254 0.000003398 24 1 0.000000444 -0.000004229 -0.000004135 25 1 -0.000003859 0.000001450 0.000000666 26 1 -0.000002543 0.000002939 0.000003380 27 1 -0.000001788 -0.000004057 -0.000002814 28 1 0.000009294 -0.000008573 0.000013492 29 6 0.000016998 0.000017512 0.000015849 30 1 -0.000002114 -0.000008673 -0.000000080 31 1 0.000004053 -0.000003758 -0.000006317 32 1 0.000000683 -0.000005354 -0.000004320 33 1 -0.000001969 0.000032762 -0.000026426 34 1 -0.000017283 0.000019561 -0.000014078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010216 RMS 0.000316277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197396 RMS 0.000144829 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.61D-06 DEPred=-7.26D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 1.0625D+00 1.5535D-01 Trust test= 1.05D+00 RLast= 5.18D-02 DXMaxT set to 6.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00068 0.00124 0.00158 0.00251 0.00265 Eigenvalues --- 0.00318 0.00823 0.01225 0.01941 0.02017 Eigenvalues --- 0.02105 0.02136 0.02157 0.02415 0.02501 Eigenvalues --- 0.02570 0.02642 0.02745 0.02832 0.03137 Eigenvalues --- 0.03318 0.03504 0.03569 0.04230 0.04287 Eigenvalues --- 0.05033 0.05178 0.05341 0.05392 0.05474 Eigenvalues --- 0.07009 0.07139 0.08494 0.08744 0.11629 Eigenvalues --- 0.11763 0.12202 0.12626 0.12738 0.12885 Eigenvalues --- 0.13567 0.14092 0.14234 0.14427 0.14761 Eigenvalues --- 0.14908 0.15142 0.15751 0.15967 0.16018 Eigenvalues --- 0.16039 0.16072 0.16224 0.16574 0.16786 Eigenvalues --- 0.17247 0.18415 0.18725 0.19283 0.19773 Eigenvalues --- 0.19803 0.20798 0.21892 0.22082 0.23439 Eigenvalues --- 0.28336 0.32121 0.32209 0.33442 0.33689 Eigenvalues --- 0.33815 0.33828 0.33913 0.33941 0.33997 Eigenvalues --- 0.34047 0.34077 0.34197 0.34331 0.34422 Eigenvalues --- 0.34694 0.34943 0.35039 0.35124 0.35131 Eigenvalues --- 0.35163 0.35178 0.35744 0.36609 0.41452 Eigenvalues --- 0.41537 0.45501 0.45779 0.46731 0.59768 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.03496753D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05305 -0.05305 Iteration 1 RMS(Cart)= 0.00272594 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52907 0.00000 0.00000 -0.00001 -0.00001 2.52907 R2 2.84024 -0.00002 0.00000 -0.00004 -0.00004 2.84019 R3 2.06144 -0.00002 -0.00002 -0.00007 -0.00008 2.06136 R4 2.86700 0.00004 -0.00004 0.00014 0.00010 2.86710 R5 2.06563 0.00000 0.00000 0.00002 0.00003 2.06565 R6 2.08066 0.00001 0.00000 0.00002 0.00002 2.08068 R7 2.92427 0.00003 0.00004 0.00011 0.00015 2.92442 R8 3.63410 -0.00003 0.00000 -0.00014 -0.00014 3.63396 R9 2.07351 0.00000 0.00000 -0.00001 0.00000 2.07351 R10 2.07164 0.00001 0.00000 0.00002 0.00002 2.07166 R11 2.07117 -0.00001 0.00000 -0.00004 -0.00004 2.07112 R12 3.58446 -0.00002 0.00001 -0.00005 -0.00004 3.58443 R13 3.57745 0.00002 0.00001 0.00011 0.00012 3.57757 R14 3.58840 -0.00002 0.00000 -0.00008 -0.00008 3.58831 R15 2.07244 0.00000 -0.00001 0.00000 -0.00001 2.07243 R16 2.07044 -0.00001 0.00000 -0.00004 -0.00004 2.07040 R17 2.07138 0.00000 0.00000 0.00000 0.00000 2.07139 R18 2.07172 0.00001 0.00000 0.00003 0.00003 2.07175 R19 2.07202 0.00000 -0.00001 0.00000 0.00000 2.07202 R20 2.07027 -0.00001 0.00000 -0.00002 -0.00002 2.07025 R21 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R22 2.65887 0.00000 0.00000 -0.00001 -0.00001 2.65886 R23 2.63673 0.00000 0.00000 -0.00002 -0.00002 2.63671 R24 2.05738 -0.00001 0.00000 -0.00002 -0.00002 2.05736 R25 2.63864 0.00001 0.00000 0.00003 0.00003 2.63867 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63664 -0.00001 0.00000 -0.00004 -0.00004 2.63661 R28 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R29 2.63952 0.00001 0.00000 0.00003 0.00003 2.63955 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05548 0.00000 0.00000 -0.00002 -0.00002 2.05545 R32 2.07651 0.00001 0.00000 0.00003 0.00003 2.07653 R33 2.07635 0.00000 0.00000 -0.00001 -0.00001 2.07634 R34 2.07040 0.00000 0.00000 0.00001 0.00000 2.07040 A1 2.17809 -0.00001 0.00001 -0.00004 -0.00004 2.17806 A2 2.08500 0.00002 0.00001 0.00017 0.00018 2.08518 A3 2.01981 -0.00001 -0.00001 -0.00012 -0.00013 2.01968 A4 2.21890 0.00002 0.00006 0.00016 0.00022 2.21911 A5 2.04521 -0.00004 0.00001 -0.00026 -0.00025 2.04496 A6 2.01892 0.00002 -0.00007 0.00011 0.00004 2.01895 A7 1.86429 0.00001 0.00003 0.00001 0.00004 1.86433 A8 1.94892 -0.00011 -0.00003 0.00008 0.00005 1.94896 A9 2.01327 0.00011 0.00004 -0.00008 -0.00004 2.01323 A10 1.87084 -0.00044 -0.00023 -0.00017 -0.00039 1.87045 A11 1.78413 0.00043 0.00028 0.00028 0.00057 1.78470 A12 1.96595 -0.00001 -0.00009 -0.00011 -0.00020 1.96576 A13 1.93893 -0.00001 -0.00003 -0.00004 -0.00007 1.93886 A14 1.94509 -0.00001 -0.00004 -0.00009 -0.00013 1.94496 A15 1.93794 0.00004 0.00009 0.00026 0.00035 1.93829 A16 1.88257 0.00000 -0.00002 -0.00005 -0.00006 1.88250 A17 1.87070 -0.00001 0.00000 0.00003 0.00003 1.87073 A18 1.88570 -0.00002 0.00000 -0.00012 -0.00012 1.88558 A19 1.97531 -0.00005 -0.00013 -0.00059 -0.00072 1.97459 A20 1.91088 0.00003 0.00008 0.00040 0.00049 1.91137 A21 1.86591 0.00002 0.00001 0.00020 0.00020 1.86611 A22 1.91051 0.00001 0.00002 0.00016 0.00017 1.91068 A23 1.89690 0.00001 0.00001 -0.00007 -0.00006 1.89684 A24 1.90276 -0.00001 0.00001 -0.00009 -0.00008 1.90267 A25 1.92742 -0.00001 0.00000 0.00014 0.00014 1.92756 A26 1.93994 0.00002 -0.00001 0.00021 0.00020 1.94014 A27 1.96546 -0.00002 -0.00003 -0.00040 -0.00043 1.96503 A28 1.87238 0.00001 0.00003 0.00007 0.00010 1.87248 A29 1.87774 0.00001 0.00002 0.00008 0.00010 1.87784 A30 1.87712 -0.00001 -0.00001 -0.00009 -0.00010 1.87702 A31 1.93698 -0.00001 -0.00004 -0.00027 -0.00030 1.93667 A32 1.95255 0.00001 0.00001 0.00000 0.00001 1.95257 A33 1.93279 0.00002 0.00000 0.00030 0.00030 1.93309 A34 1.87659 0.00000 0.00002 -0.00008 -0.00006 1.87653 A35 1.88711 -0.00001 0.00001 -0.00004 -0.00002 1.88709 A36 1.87500 -0.00001 -0.00001 0.00008 0.00007 1.87507 A37 2.10579 0.00003 -0.00001 0.00012 0.00011 2.10590 A38 2.13241 -0.00002 0.00001 -0.00006 -0.00005 2.13236 A39 2.04484 -0.00001 0.00000 -0.00005 -0.00005 2.04479 A40 2.12335 0.00001 0.00000 0.00004 0.00004 2.12339 A41 2.09120 0.00001 0.00000 0.00005 0.00004 2.09124 A42 2.06863 -0.00001 0.00000 -0.00009 -0.00009 2.06855 A43 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A44 2.09377 -0.00001 0.00000 -0.00004 -0.00004 2.09373 A45 2.09551 0.00000 0.00000 0.00004 0.00004 2.09555 A46 2.08721 -0.00001 0.00000 -0.00003 -0.00003 2.08717 A47 2.09775 0.00000 0.00001 0.00000 0.00001 2.09775 A48 2.09823 0.00000 0.00000 0.00003 0.00003 2.09826 A49 2.09499 0.00000 0.00000 0.00002 0.00002 2.09501 A50 2.09554 0.00000 -0.00001 0.00000 -0.00001 2.09553 A51 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09264 A52 2.12209 0.00001 0.00000 0.00002 0.00002 2.12211 A53 2.09096 0.00000 0.00001 -0.00001 0.00000 2.09095 A54 2.07013 0.00000 0.00000 -0.00001 -0.00001 2.07012 A55 1.94480 -0.00001 -0.00003 -0.00004 -0.00007 1.94473 A56 1.94495 0.00001 0.00003 0.00003 0.00006 1.94501 A57 1.94477 0.00001 0.00000 0.00006 0.00005 1.94483 A58 1.85838 0.00000 0.00000 0.00000 0.00000 1.85837 A59 1.88323 0.00000 0.00000 -0.00004 -0.00004 1.88318 A60 1.88397 0.00000 0.00000 0.00000 0.00000 1.88397 D1 -3.10696 0.00031 0.00025 -0.00007 0.00019 -3.10678 D2 0.01457 -0.00029 -0.00025 0.00032 0.00007 0.01464 D3 0.00800 0.00032 0.00045 0.00033 0.00078 0.00878 D4 3.12953 -0.00028 -0.00005 0.00071 0.00066 3.13020 D5 2.07861 0.00001 0.00028 0.00024 0.00052 2.07913 D6 -2.13148 0.00001 0.00028 0.00023 0.00051 -2.13097 D7 -0.02591 0.00001 0.00030 0.00028 0.00059 -0.02532 D8 -1.03725 -0.00001 0.00009 -0.00015 -0.00006 -1.03731 D9 1.03585 -0.00001 0.00009 -0.00016 -0.00007 1.03578 D10 3.14142 0.00000 0.00011 -0.00010 0.00001 3.14143 D11 -2.87979 -0.00120 0.00000 0.00000 0.00000 -2.87979 D12 1.36328 -0.00062 0.00027 0.00015 0.00042 1.36370 D13 -0.91060 -0.00060 0.00039 0.00031 0.00070 -0.90990 D14 0.28160 -0.00060 0.00050 -0.00038 0.00012 0.28172 D15 -1.75852 -0.00002 0.00077 -0.00023 0.00054 -1.75797 D16 2.25079 0.00000 0.00089 -0.00007 0.00082 2.25161 D17 0.96008 -0.00011 -0.00013 0.00051 0.00039 0.96047 D18 3.05996 -0.00012 -0.00020 0.00037 0.00017 3.06013 D19 -1.12005 -0.00012 -0.00016 0.00033 0.00017 -1.11987 D20 -1.07607 0.00020 -0.00001 0.00056 0.00055 -1.07552 D21 1.02381 0.00019 -0.00008 0.00041 0.00033 1.02414 D22 3.12699 0.00019 -0.00004 0.00038 0.00034 3.12733 D23 -3.02498 -0.00006 -0.00018 0.00037 0.00019 -3.02478 D24 -0.92510 -0.00007 -0.00025 0.00022 -0.00002 -0.92512 D25 1.17808 -0.00007 -0.00021 0.00019 -0.00002 1.17806 D26 1.26992 -0.00013 0.00048 -0.00014 0.00035 1.27026 D27 -0.86654 -0.00013 0.00049 -0.00023 0.00026 -0.86628 D28 -2.92536 -0.00014 0.00043 -0.00044 -0.00001 -2.92538 D29 -2.99777 0.00020 0.00072 0.00002 0.00074 -2.99703 D30 1.14896 0.00020 0.00073 -0.00008 0.00065 1.14961 D31 -0.90986 0.00020 0.00067 -0.00029 0.00037 -0.90949 D32 -0.99571 -0.00007 0.00058 -0.00007 0.00051 -0.99520 D33 -3.13216 -0.00007 0.00058 -0.00016 0.00042 -3.13174 D34 1.09220 -0.00008 0.00052 -0.00037 0.00015 1.09235 D35 2.96297 -0.00001 -0.00012 0.00050 0.00038 2.96335 D36 -1.24420 0.00001 -0.00008 0.00082 0.00073 -1.24347 D37 0.86341 -0.00001 -0.00013 0.00057 0.00045 0.86386 D38 -1.18355 0.00000 -0.00008 0.00073 0.00065 -1.18291 D39 0.89247 0.00001 -0.00005 0.00105 0.00100 0.89346 D40 3.00008 0.00000 -0.00009 0.00080 0.00071 3.00079 D41 0.89292 0.00000 -0.00006 0.00067 0.00061 0.89353 D42 2.96894 0.00001 -0.00002 0.00098 0.00096 2.96990 D43 -1.20663 0.00000 -0.00007 0.00074 0.00067 -1.20596 D44 -3.12620 -0.00002 0.00006 -0.00094 -0.00089 -3.12708 D45 -1.03020 -0.00002 0.00006 -0.00122 -0.00116 -1.03136 D46 1.06091 -0.00002 0.00006 -0.00092 -0.00086 1.06006 D47 0.98232 0.00002 0.00015 -0.00058 -0.00043 0.98189 D48 3.07831 0.00001 0.00016 -0.00086 -0.00070 3.07761 D49 -1.11376 0.00002 0.00016 -0.00056 -0.00040 -1.11416 D50 -1.09053 0.00001 0.00012 -0.00053 -0.00041 -1.09094 D51 1.00547 0.00000 0.00013 -0.00081 -0.00068 1.00478 D52 3.09658 0.00001 0.00013 -0.00051 -0.00038 3.09620 D53 1.27831 0.00002 0.00055 -0.00410 -0.00355 1.27476 D54 -1.84423 0.00002 0.00057 -0.00460 -0.00403 -1.84826 D55 -2.86715 -0.00002 0.00041 -0.00474 -0.00433 -2.87148 D56 0.29350 -0.00002 0.00042 -0.00523 -0.00481 0.28869 D57 -0.78582 -0.00001 0.00044 -0.00464 -0.00420 -0.79002 D58 2.37483 -0.00001 0.00046 -0.00514 -0.00468 2.37015 D59 -3.12124 0.00000 0.00001 -0.00064 -0.00063 -3.12187 D60 0.02497 0.00000 0.00001 -0.00070 -0.00069 0.02428 D61 0.00222 0.00000 -0.00001 -0.00017 -0.00017 0.00205 D62 -3.13475 0.00000 0.00000 -0.00023 -0.00024 -3.13499 D63 3.12064 0.00000 -0.00002 0.00067 0.00065 3.12129 D64 -0.02382 0.00001 -0.00002 0.00085 0.00084 -0.02299 D65 -0.00253 0.00000 -0.00001 0.00019 0.00019 -0.00234 D66 3.13619 0.00001 0.00000 0.00037 0.00037 3.13657 D67 -0.00042 0.00000 0.00001 -0.00003 -0.00002 -0.00044 D68 -3.13937 0.00000 0.00002 -0.00004 -0.00002 -3.13940 D69 3.13662 0.00000 0.00001 0.00003 0.00004 3.13666 D70 -0.00234 0.00000 0.00002 0.00002 0.00004 -0.00230 D71 -0.00118 0.00000 0.00000 0.00021 0.00021 -0.00097 D72 -3.14066 0.00000 0.00000 0.00007 0.00007 -3.14059 D73 3.13778 0.00000 -0.00001 0.00022 0.00021 3.13799 D74 -0.00171 0.00000 -0.00001 0.00008 0.00007 -0.00163 D75 0.00088 -0.00001 -0.00001 -0.00019 -0.00020 0.00068 D76 -3.13887 0.00000 0.00000 -0.00023 -0.00023 -3.13910 D77 3.14036 0.00000 -0.00002 -0.00004 -0.00006 3.14030 D78 0.00061 0.00000 -0.00001 -0.00009 -0.00009 0.00052 D79 0.00103 0.00000 0.00002 -0.00002 -0.00001 0.00102 D80 -3.13773 0.00000 0.00001 -0.00020 -0.00019 -3.13792 D81 3.14078 0.00000 0.00001 0.00002 0.00003 3.14081 D82 0.00203 0.00000 0.00000 -0.00016 -0.00015 0.00187 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.013629 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-2.186369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645583 0.135165 0.721841 2 6 0 0.692328 0.117261 0.749861 3 6 0 1.583382 0.141901 1.977593 4 1 0 2.598149 0.390097 1.629804 5 6 0 1.659923 -1.246898 2.656006 6 1 0 1.982161 -2.016941 1.943853 7 1 0 2.368001 -1.245524 3.492932 8 1 0 0.680065 -1.551591 3.041021 9 14 0 1.222884 1.557461 3.228268 10 6 0 -0.376953 1.293007 4.212356 11 1 0 -0.448068 2.020015 5.030348 12 1 0 -1.259169 1.430130 3.577334 13 1 0 -0.439481 0.291308 4.653029 14 6 0 1.130902 3.208124 2.305801 15 1 0 0.940468 4.035196 2.999784 16 1 0 2.063467 3.431491 1.774136 17 1 0 0.325272 3.193746 1.563549 18 6 0 2.682312 1.607516 4.442027 19 6 0 3.935407 2.107960 4.038264 20 6 0 5.028062 2.132989 4.905617 21 6 0 4.893971 1.654423 6.210501 22 6 0 3.663486 1.154460 6.637839 23 6 0 2.575174 1.133745 5.762531 24 1 0 1.625842 0.742169 6.121036 25 1 0 3.549728 0.781968 7.653040 26 1 0 5.742669 1.673084 6.889577 27 1 0 5.982524 2.527448 4.565429 28 1 0 4.065144 2.491311 3.027574 29 6 0 -1.478228 0.066067 -0.527493 30 1 0 -2.128170 -0.819967 -0.528193 31 1 0 -2.140309 0.938295 -0.617651 32 1 0 -0.850970 0.024249 -1.424800 33 1 0 -1.201470 0.179653 1.659342 34 1 0 1.210955 0.061309 -0.210741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338324 0.000000 3 C 2.558368 1.517205 0.000000 4 H 3.378045 2.116812 1.101049 0.000000 5 C 3.311564 2.535855 1.547535 2.147816 0.000000 6 H 3.609698 2.764798 2.195623 2.504376 1.097254 7 H 4.320526 3.491347 2.199279 2.489874 1.096276 8 H 3.159287 2.834543 2.194260 3.072577 1.095990 9 Si 3.434570 2.915161 1.923008 2.410224 2.895327 10 C 3.687337 3.809804 3.187809 4.041788 3.608629 11 H 4.706900 4.821156 4.119881 4.847656 4.555638 12 H 3.194881 3.677848 3.506966 4.444485 4.066500 13 H 3.939683 4.067678 3.357419 4.286822 3.280499 14 C 3.886889 3.488084 3.116759 3.248240 4.499970 15 H 4.786943 4.524814 4.076268 4.232197 5.341939 16 H 4.394547 3.730051 3.330658 3.091406 4.777852 17 H 3.317521 3.203370 3.326865 3.609821 4.763830 18 C 5.204084 4.451178 3.070685 3.065581 3.518924 19 C 5.989662 5.029318 3.693748 3.246535 4.282935 20 C 7.327041 6.334987 4.939998 4.435437 5.275296 21 C 7.944822 7.059409 5.582583 5.277509 5.613480 22 C 7.389592 6.676215 5.202884 5.176833 5.063178 23 C 6.064569 5.450248 4.036479 4.199163 4.019408 24 H 5.888900 5.487393 4.186914 4.608742 3.995495 25 H 8.127762 7.500697 6.040439 6.110518 5.714718 26 H 9.011988 8.100780 6.616024 6.260932 6.566447 27 H 8.026705 6.953685 5.633843 4.963885 6.047848 28 H 5.749676 4.711685 3.575099 2.919064 4.460645 29 C 1.502966 2.519041 3.956597 4.623394 4.659028 30 H 2.161695 3.235279 4.580368 5.334726 4.966996 31 H 2.161818 3.250848 4.608189 5.273002 5.471166 32 H 2.159294 2.668252 4.185235 4.621782 4.957155 33 H 1.090824 2.101789 2.803232 3.805557 3.349024 34 H 2.078917 1.093097 2.221261 2.328093 3.182958 6 7 8 9 10 6 H 0.000000 7 H 1.773021 0.000000 8 H 1.765158 1.773987 0.000000 9 Si 3.873316 3.039419 3.161632 0.000000 10 C 4.654812 3.807425 3.252852 1.896798 0.000000 11 H 5.632893 4.577952 4.241046 2.500706 1.096681 12 H 5.005675 4.508062 3.597072 2.509711 1.095611 13 H 4.304881 3.404356 2.692254 2.529139 1.096131 14 C 5.306313 4.772282 4.837219 1.893170 3.094552 15 H 6.231250 5.492454 5.593004 2.504223 3.274985 16 H 5.451681 4.992141 5.324463 2.516559 4.058778 17 H 5.480983 5.253797 4.982672 2.500884 3.334982 18 C 4.457327 3.023145 3.993966 1.898854 3.083953 19 C 5.021607 3.741658 4.998405 2.883908 4.392141 20 C 5.938980 4.526141 5.996492 4.198109 5.513652 21 C 6.337337 4.709076 6.170991 4.730750 5.648525 22 C 5.909157 4.162769 5.400056 4.212378 4.714585 23 C 4.986059 3.294681 4.267210 2.903569 3.338181 24 H 5.018816 3.377671 3.955037 3.032357 2.820934 25 H 6.548738 4.776369 5.911952 5.059071 5.245788 26 H 7.226195 5.607482 7.130208 5.817819 6.690421 27 H 6.597502 5.333886 6.861373 5.038159 6.487792 28 H 5.083070 4.130470 5.272949 2.998466 4.750985 29 C 4.735058 5.716430 4.473181 4.860658 5.018402 30 H 4.943540 6.046992 4.600082 5.567111 5.477612 31 H 5.682383 6.480032 5.247849 5.146408 5.154048 32 H 4.851898 6.013168 4.977038 5.320023 5.797583 33 H 3.878335 4.258440 2.906273 3.199590 2.904697 34 H 3.091304 4.094358 3.668412 3.750386 4.858221 11 12 13 14 15 11 H 0.000000 12 H 1.765531 0.000000 13 H 1.769427 1.768029 0.000000 14 C 3.365695 3.238904 4.059975 0.000000 15 H 3.179964 3.458082 4.319048 1.096323 0.000000 16 H 4.347757 4.277486 4.941005 1.096466 1.768559 17 H 3.740908 3.110647 4.307421 1.095530 1.774620 18 C 3.211784 4.039113 3.394483 3.087439 3.317788 19 C 4.495199 5.258853 4.776799 3.475203 3.709763 20 C 5.478715 6.464335 5.774913 4.806538 4.894795 21 C 5.483046 6.696642 5.720971 5.641041 5.622007 22 C 4.498676 5.803036 4.638840 5.421998 5.380419 23 C 3.234432 4.423247 3.320969 4.282282 4.327060 24 H 2.669006 3.907301 2.573690 4.569674 4.588679 25 H 4.938992 6.336954 5.015436 6.350584 6.248561 26 H 6.473200 7.749563 6.717918 6.680998 6.615980 27 H 6.467314 7.390708 6.800746 5.395134 5.490617 28 H 4.960071 5.456799 5.270082 3.105568 3.485392 29 C 5.980698 4.331081 5.288435 4.970678 5.834874 30 H 6.464180 4.761665 5.561625 5.905810 6.740606 31 H 5.994471 4.314650 5.575973 4.939587 5.671667 32 H 6.768630 5.211955 6.097594 5.289826 6.234893 33 H 3.913851 2.290353 3.091159 3.876791 4.609760 34 H 5.835915 4.724902 5.141313 4.030117 5.115898 16 17 18 19 20 16 H 0.000000 17 H 1.766973 0.000000 18 C 3.290516 4.044428 0.000000 19 C 3.222137 4.509570 1.408444 0.000000 20 C 4.503454 5.866077 2.448179 1.395286 0.000000 21 C 5.554372 6.696020 2.832161 2.417262 1.396326 22 C 5.603618 6.407088 2.447356 2.782246 2.412505 23 C 4.631282 5.190097 1.407007 2.402587 2.783784 24 H 5.130254 5.335953 2.164262 3.396677 3.871269 25 H 6.617436 7.300389 3.427032 3.869575 3.399862 26 H 6.541884 7.747720 3.919258 3.403718 2.158303 27 H 4.895673 6.438924 3.428250 2.155124 1.087347 28 H 2.541998 4.077183 2.166563 1.088707 2.140713 29 C 5.400665 4.172223 6.662003 7.370407 8.724830 30 H 6.398862 5.148267 7.330518 8.135862 9.458219 31 H 5.441360 3.990461 7.021813 7.743383 9.127941 32 H 5.507852 4.512149 7.029258 7.556211 8.892917 33 H 4.609495 3.380070 4.986571 5.980397 7.291152 34 H 4.003079 3.707384 5.118974 5.446601 6.711131 21 22 23 24 25 21 C 0.000000 22 C 1.395233 0.000000 23 C 2.418389 1.396788 0.000000 24 H 3.394242 2.142210 1.087699 0.000000 25 H 2.156174 1.087348 2.155813 2.459666 0.000000 26 H 1.087097 2.157625 3.405018 4.290166 2.487158 27 H 2.157169 3.399693 3.871110 4.958610 4.300993 28 H 3.393871 3.870725 3.397497 4.310360 4.958068 29 C 9.408951 8.886158 7.558730 7.368535 9.628810 30 H 10.042065 9.423039 8.093926 7.793916 10.086491 31 H 9.829424 9.293702 7.936037 7.722193 10.040183 32 H 9.693278 9.309341 8.039102 7.974312 10.116692 33 H 7.748703 7.028761 5.657693 5.311952 7.672098 34 H 7.571986 7.356149 6.220224 6.381779 8.235791 26 27 28 29 30 26 H 0.000000 27 H 2.487796 0.000000 28 H 4.289365 2.458180 0.000000 29 C 10.475533 9.362642 7.017783 0.000000 30 H 11.099042 10.145617 7.871796 1.098855 0.000000 31 H 10.910532 9.765763 7.362551 1.098754 1.760578 32 H 10.738882 9.425789 7.076595 1.095610 1.774217 33 H 8.820814 8.097361 5.912110 2.207203 2.577464 34 H 8.576058 7.187595 4.953583 2.707777 3.468022 31 32 33 34 31 H 0.000000 32 H 1.774645 0.000000 33 H 2.577140 3.107882 0.000000 34 H 3.487929 2.393083 3.054670 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2822254 0.3015043 0.2987354 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2888485041 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000090 -0.000031 -0.000029 Rot= 1.000000 0.000020 0.000010 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938794123 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024107 -0.001508593 0.000041347 2 6 0.000100161 0.001986175 -0.000110117 3 6 -0.000366641 0.000989740 0.000260167 4 1 0.000296421 -0.001488844 -0.000185226 5 6 -0.000005037 0.000005094 -0.000004626 6 1 -0.000001478 -0.000000988 0.000004719 7 1 -0.000001577 0.000000059 0.000007244 8 1 -0.000000750 -0.000000185 0.000005201 9 14 0.000006580 0.000002583 -0.000001307 10 6 0.000004595 0.000004847 -0.000013773 11 1 -0.000000301 0.000003397 -0.000001399 12 1 -0.000000908 -0.000002570 -0.000000428 13 1 -0.000005626 0.000003896 -0.000001417 14 6 0.000000399 -0.000009317 0.000005792 15 1 0.000003079 0.000001920 -0.000005049 16 1 0.000004312 0.000000432 -0.000002982 17 1 0.000004248 0.000002970 -0.000004381 18 6 -0.000006905 -0.000002855 -0.000002206 19 6 0.000001856 -0.000002603 0.000003843 20 6 -0.000001366 -0.000000878 -0.000001570 21 6 -0.000006480 0.000000305 0.000006676 22 6 0.000001275 0.000000252 0.000000387 23 6 -0.000001252 0.000004873 0.000004813 24 1 -0.000002477 0.000003317 -0.000000492 25 1 -0.000005684 0.000002467 0.000001634 26 1 -0.000002587 0.000001731 0.000003012 27 1 -0.000000392 -0.000003357 0.000001500 28 1 0.000002323 0.000003260 -0.000000819 29 6 0.000007927 -0.000000591 -0.000001301 30 1 0.000000596 -0.000000871 -0.000002135 31 1 0.000002411 -0.000000929 -0.000003316 32 1 0.000002540 -0.000002553 -0.000002164 33 1 -0.000002082 0.000003444 -0.000002109 34 1 -0.000003073 0.000004373 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986175 RMS 0.000309443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189178 RMS 0.000143258 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.19D-07 DEPred=-2.19D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.14D-02 DXMaxT set to 6.32D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00075 0.00124 0.00160 0.00252 0.00264 Eigenvalues --- 0.00318 0.00843 0.01223 0.01932 0.02023 Eigenvalues --- 0.02102 0.02136 0.02158 0.02420 0.02502 Eigenvalues --- 0.02563 0.02642 0.02742 0.02825 0.03124 Eigenvalues --- 0.03228 0.03515 0.03580 0.04141 0.04277 Eigenvalues --- 0.05036 0.05147 0.05343 0.05379 0.05448 Eigenvalues --- 0.07005 0.07140 0.08249 0.08638 0.11618 Eigenvalues --- 0.11704 0.12229 0.12583 0.12755 0.12871 Eigenvalues --- 0.13582 0.14126 0.14244 0.14387 0.14758 Eigenvalues --- 0.14878 0.15096 0.15763 0.15971 0.16018 Eigenvalues --- 0.16039 0.16043 0.16217 0.16571 0.16759 Eigenvalues --- 0.17210 0.18333 0.18720 0.19324 0.19663 Eigenvalues --- 0.19821 0.20783 0.21892 0.22082 0.23425 Eigenvalues --- 0.28423 0.32084 0.32147 0.33439 0.33689 Eigenvalues --- 0.33815 0.33824 0.33914 0.33942 0.33999 Eigenvalues --- 0.34047 0.34077 0.34197 0.34332 0.34422 Eigenvalues --- 0.34686 0.34952 0.35071 0.35124 0.35130 Eigenvalues --- 0.35162 0.35180 0.35709 0.36603 0.41453 Eigenvalues --- 0.41537 0.45491 0.45779 0.46738 0.59765 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.17662381D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99524 0.00973 -0.00497 Iteration 1 RMS(Cart)= 0.00076490 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52907 0.00001 0.00000 0.00001 0.00001 2.52908 R2 2.84019 0.00000 0.00000 0.00000 0.00000 2.84019 R3 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R4 2.86710 0.00001 0.00000 0.00003 0.00002 2.86712 R5 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R6 2.08068 0.00000 0.00000 -0.00001 -0.00001 2.08067 R7 2.92442 0.00000 0.00000 -0.00002 -0.00002 2.92440 R8 3.63396 0.00000 0.00000 -0.00001 -0.00001 3.63395 R9 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R10 2.07166 0.00000 0.00000 0.00001 0.00001 2.07167 R11 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R12 3.58443 -0.00001 0.00000 -0.00002 -0.00002 3.58441 R13 3.57757 0.00000 0.00000 -0.00002 -0.00002 3.57755 R14 3.58831 0.00000 0.00000 -0.00002 -0.00002 3.58830 R15 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R16 2.07040 0.00000 0.00000 -0.00001 -0.00001 2.07040 R17 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R19 2.07202 0.00000 0.00000 0.00001 0.00001 2.07203 R20 2.07025 0.00000 0.00000 0.00000 0.00000 2.07025 R21 2.66157 0.00000 0.00000 0.00001 0.00001 2.66158 R22 2.65886 0.00000 0.00000 0.00001 0.00001 2.65886 R23 2.63671 0.00000 0.00000 0.00000 0.00000 2.63670 R24 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R25 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63661 0.00000 0.00000 0.00000 0.00000 2.63660 R28 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R29 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R32 2.07653 0.00000 0.00000 0.00001 0.00001 2.07654 R33 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 R34 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 A1 2.17806 0.00000 0.00000 -0.00003 -0.00003 2.17802 A2 2.08518 0.00000 0.00000 0.00004 0.00004 2.08521 A3 2.01968 0.00000 0.00000 0.00000 0.00000 2.01968 A4 2.21911 0.00001 0.00000 0.00006 0.00006 2.21917 A5 2.04496 -0.00002 0.00000 -0.00007 -0.00006 2.04490 A6 2.01895 0.00000 -0.00001 0.00001 0.00001 2.01896 A7 1.86433 0.00000 0.00000 -0.00002 -0.00001 1.86431 A8 1.94896 -0.00013 0.00000 0.00006 0.00005 1.94902 A9 2.01323 0.00014 0.00000 -0.00004 -0.00003 2.01320 A10 1.87045 -0.00042 -0.00002 0.00004 0.00002 1.87047 A11 1.78470 0.00041 0.00002 -0.00001 0.00001 1.78471 A12 1.96576 -0.00001 -0.00001 -0.00003 -0.00004 1.96571 A13 1.93886 0.00000 0.00000 0.00001 0.00001 1.93887 A14 1.94496 0.00000 0.00000 -0.00001 -0.00001 1.94495 A15 1.93829 0.00000 0.00001 0.00003 0.00004 1.93832 A16 1.88250 0.00000 0.00000 0.00000 -0.00001 1.88250 A17 1.87073 0.00000 0.00000 0.00001 0.00001 1.87074 A18 1.88558 0.00000 0.00000 -0.00003 -0.00003 1.88555 A19 1.97459 -0.00001 -0.00001 -0.00012 -0.00013 1.97446 A20 1.91137 0.00001 0.00001 0.00009 0.00010 1.91147 A21 1.86611 0.00000 0.00000 0.00004 0.00004 1.86615 A22 1.91068 0.00000 0.00000 0.00001 0.00001 1.91070 A23 1.89684 0.00001 0.00000 0.00004 0.00004 1.89689 A24 1.90267 -0.00001 0.00000 -0.00006 -0.00006 1.90261 A25 1.92756 0.00000 0.00000 0.00001 0.00001 1.92757 A26 1.94014 0.00000 0.00000 0.00005 0.00005 1.94019 A27 1.96503 0.00000 0.00000 0.00000 0.00000 1.96503 A28 1.87248 0.00000 0.00000 0.00002 0.00002 1.87251 A29 1.87784 0.00000 0.00000 -0.00002 -0.00002 1.87782 A30 1.87702 -0.00001 0.00000 -0.00006 -0.00007 1.87695 A31 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A32 1.95257 0.00000 0.00000 0.00003 0.00003 1.95259 A33 1.93309 0.00000 0.00000 0.00006 0.00006 1.93315 A34 1.87653 0.00000 0.00000 -0.00002 -0.00002 1.87651 A35 1.88709 0.00000 0.00000 -0.00002 -0.00002 1.88707 A36 1.87507 0.00000 0.00000 -0.00004 -0.00004 1.87503 A37 2.10590 0.00000 0.00000 -0.00001 -0.00001 2.10590 A38 2.13236 0.00001 0.00000 0.00001 0.00001 2.13237 A39 2.04479 0.00000 0.00000 -0.00001 -0.00001 2.04478 A40 2.12339 0.00000 0.00000 0.00000 0.00000 2.12340 A41 2.09124 0.00000 0.00000 0.00001 0.00000 2.09124 A42 2.06855 0.00000 0.00000 -0.00001 -0.00001 2.06854 A43 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A44 2.09373 0.00000 0.00000 -0.00001 -0.00001 2.09372 A45 2.09555 0.00000 0.00000 0.00001 0.00001 2.09556 A46 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A47 2.09775 0.00000 0.00000 -0.00001 -0.00001 2.09775 A48 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A49 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A50 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A51 2.09264 0.00000 0.00000 -0.00001 -0.00001 2.09263 A52 2.12211 0.00000 0.00000 0.00001 0.00000 2.12212 A53 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A54 2.07012 0.00000 0.00000 0.00000 0.00000 2.07011 A55 1.94473 0.00000 0.00000 0.00001 0.00001 1.94473 A56 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A57 1.94483 0.00000 0.00000 0.00001 0.00001 1.94484 A58 1.85837 0.00000 0.00000 -0.00001 -0.00001 1.85836 A59 1.88318 0.00000 0.00000 -0.00001 -0.00001 1.88318 A60 1.88397 0.00000 0.00000 0.00000 0.00000 1.88397 D1 -3.10678 0.00030 0.00002 -0.00015 -0.00013 -3.10691 D2 0.01464 -0.00030 -0.00002 0.00017 0.00015 0.01478 D3 0.00878 0.00030 0.00004 -0.00014 -0.00010 0.00868 D4 3.13020 -0.00030 -0.00001 0.00019 0.00018 3.13038 D5 2.07913 0.00000 0.00002 -0.00006 -0.00004 2.07909 D6 -2.13097 0.00000 0.00002 -0.00007 -0.00005 -2.13102 D7 -0.02532 0.00000 0.00003 -0.00007 -0.00004 -0.02536 D8 -1.03731 0.00000 0.00001 -0.00008 -0.00007 -1.03738 D9 1.03578 0.00000 0.00001 -0.00009 -0.00008 1.03570 D10 3.14143 0.00000 0.00001 -0.00008 -0.00007 3.14135 D11 -2.87979 -0.00119 0.00000 0.00000 0.00000 -2.87979 D12 1.36370 -0.00062 0.00002 -0.00007 -0.00005 1.36365 D13 -0.90990 -0.00061 0.00003 -0.00005 -0.00001 -0.90991 D14 0.28172 -0.00059 0.00005 -0.00032 -0.00027 0.28145 D15 -1.75797 -0.00002 0.00007 -0.00039 -0.00032 -1.75830 D16 2.25161 -0.00001 0.00008 -0.00036 -0.00029 2.25133 D17 0.96047 -0.00013 -0.00001 0.00012 0.00011 0.96058 D18 3.06013 -0.00013 -0.00002 0.00012 0.00010 3.06023 D19 -1.11987 -0.00013 -0.00002 0.00009 0.00007 -1.11980 D20 -1.07552 0.00019 0.00000 0.00008 0.00008 -1.07544 D21 1.02414 0.00019 -0.00001 0.00008 0.00007 1.02421 D22 3.12733 0.00019 -0.00001 0.00005 0.00004 3.12737 D23 -3.02478 -0.00006 -0.00002 0.00009 0.00007 -3.02471 D24 -0.92512 -0.00006 -0.00002 0.00009 0.00006 -0.92506 D25 1.17806 -0.00006 -0.00002 0.00006 0.00004 1.17810 D26 1.27026 -0.00013 0.00004 0.00009 0.00013 1.27039 D27 -0.86628 -0.00013 0.00004 0.00009 0.00013 -0.86615 D28 -2.92538 -0.00013 0.00004 0.00009 0.00013 -2.92525 D29 -2.99703 0.00020 0.00006 0.00004 0.00011 -2.99693 D30 1.14961 0.00020 0.00006 0.00004 0.00011 1.14971 D31 -0.90949 0.00020 0.00006 0.00005 0.00011 -0.90938 D32 -0.99520 -0.00007 0.00005 0.00007 0.00012 -0.99507 D33 -3.13174 -0.00007 0.00005 0.00007 0.00012 -3.13162 D34 1.09235 -0.00006 0.00005 0.00007 0.00012 1.09247 D35 2.96335 0.00000 -0.00001 0.00015 0.00014 2.96349 D36 -1.24347 0.00000 -0.00001 0.00022 0.00021 -1.24326 D37 0.86386 0.00000 -0.00001 0.00017 0.00016 0.86402 D38 -1.18291 0.00000 -0.00001 0.00020 0.00018 -1.18272 D39 0.89346 0.00000 -0.00001 0.00026 0.00025 0.89372 D40 3.00079 0.00000 -0.00001 0.00021 0.00020 3.00099 D41 0.89353 0.00000 -0.00001 0.00016 0.00015 0.89368 D42 2.96990 0.00000 -0.00001 0.00022 0.00022 2.97012 D43 -1.20596 0.00000 -0.00001 0.00017 0.00016 -1.20580 D44 -3.12708 0.00000 0.00001 0.00012 0.00013 -3.12695 D45 -1.03136 0.00000 0.00001 0.00010 0.00012 -1.03124 D46 1.06006 0.00000 0.00001 0.00011 0.00012 1.06018 D47 0.98189 0.00000 0.00002 0.00021 0.00022 0.98211 D48 3.07761 0.00000 0.00002 0.00019 0.00021 3.07782 D49 -1.11416 0.00000 0.00002 0.00020 0.00022 -1.11394 D50 -1.09094 0.00000 0.00001 0.00019 0.00020 -1.09074 D51 1.00478 0.00000 0.00002 0.00017 0.00018 1.00496 D52 3.09620 0.00000 0.00001 0.00018 0.00019 3.09639 D53 1.27476 0.00001 0.00007 0.00112 0.00119 1.27594 D54 -1.84826 0.00000 0.00007 0.00117 0.00124 -1.84702 D55 -2.87148 0.00000 0.00006 0.00102 0.00108 -2.87041 D56 0.28869 0.00000 0.00006 0.00106 0.00113 0.28981 D57 -0.79002 0.00000 0.00006 0.00102 0.00108 -0.78894 D58 2.37015 0.00000 0.00006 0.00107 0.00113 2.37128 D59 -3.12187 0.00000 0.00000 0.00008 0.00008 -3.12179 D60 0.02428 0.00000 0.00000 0.00012 0.00013 0.02440 D61 0.00205 0.00000 0.00000 0.00004 0.00004 0.00209 D62 -3.13499 0.00000 0.00000 0.00008 0.00008 -3.13491 D63 3.12129 0.00000 -0.00001 -0.00008 -0.00009 3.12120 D64 -0.02299 0.00000 -0.00001 -0.00008 -0.00009 -0.02307 D65 -0.00234 0.00000 0.00000 -0.00004 -0.00004 -0.00238 D66 3.13657 0.00000 0.00000 -0.00004 -0.00004 3.13653 D67 -0.00044 0.00000 0.00000 -0.00002 -0.00002 -0.00046 D68 -3.13940 0.00000 0.00000 -0.00003 -0.00003 -3.13942 D69 3.13666 0.00000 0.00000 -0.00007 -0.00007 3.13659 D70 -0.00230 0.00000 0.00000 -0.00007 -0.00007 -0.00237 D71 -0.00097 0.00000 0.00000 0.00001 0.00001 -0.00096 D72 -3.14059 0.00000 0.00000 0.00002 0.00002 -3.14057 D73 3.13799 0.00000 0.00000 0.00002 0.00001 3.13800 D74 -0.00163 0.00000 0.00000 0.00002 0.00002 -0.00161 D75 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00067 D76 -3.13910 0.00000 0.00000 0.00002 0.00002 -3.13909 D77 3.14030 0.00000 0.00000 -0.00002 -0.00002 3.14028 D78 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D79 0.00102 0.00000 0.00000 0.00003 0.00003 0.00105 D80 -3.13792 0.00000 0.00000 0.00003 0.00003 -3.13789 D81 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D82 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003735 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-1.464391D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645657 0.135154 0.721842 2 6 0 0.692251 0.116915 0.750043 3 6 0 1.583230 0.141540 1.977844 4 1 0 2.598075 0.389415 1.630074 5 6 0 1.659360 -1.247103 2.656597 6 1 0 1.981540 -2.017393 1.944687 7 1 0 2.367321 -1.245674 3.493631 8 1 0 0.679399 -1.551506 3.041576 9 14 0 1.222972 1.557440 3.228197 10 6 0 -0.376933 1.293258 4.212224 11 1 0 -0.448126 2.020489 5.030014 12 1 0 -1.259126 1.430127 3.577118 13 1 0 -0.439486 0.291687 4.653182 14 6 0 1.131223 3.207987 2.305522 15 1 0 0.941059 4.035188 2.999427 16 1 0 2.063761 3.431113 1.773702 17 1 0 0.325511 3.193736 1.563358 18 6 0 2.682375 1.607581 4.441968 19 6 0 3.935155 2.109070 4.038518 20 6 0 5.027837 2.134106 4.905834 21 6 0 4.894091 1.654518 6.210380 22 6 0 3.663923 1.153520 6.637411 23 6 0 2.575578 1.132811 5.762144 24 1 0 1.626489 0.740439 6.120422 25 1 0 3.550417 0.780239 7.652351 26 1 0 5.742812 1.673202 6.889427 27 1 0 5.982050 2.529364 4.565877 28 1 0 4.064611 2.493287 3.028118 29 6 0 -1.478109 0.066208 -0.527627 30 1 0 -2.128249 -0.819685 -0.528421 31 1 0 -2.139995 0.938571 -0.617910 32 1 0 -0.850723 0.024236 -1.424837 33 1 0 -1.201693 0.179853 1.659245 34 1 0 1.210933 0.060933 -0.210525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338329 0.000000 3 C 2.558421 1.517216 0.000000 4 H 3.378067 2.116808 1.101044 0.000000 5 C 3.311648 2.535901 1.547524 2.147820 0.000000 6 H 3.609845 2.764908 2.195619 2.504361 1.097252 7 H 4.320594 3.491387 2.199266 2.489901 1.096283 8 H 3.159393 2.834593 2.194275 3.072594 1.095989 9 Si 3.434602 2.915138 1.923004 2.410226 2.895276 10 C 3.687300 3.809676 3.187656 4.041671 3.608309 11 H 4.706787 4.821016 4.119781 4.847611 4.555409 12 H 3.194667 3.677601 3.506725 4.444330 4.066015 13 H 3.939853 4.067661 3.357285 4.286667 3.280149 14 C 3.886855 3.488113 3.116854 3.248420 4.500001 15 H 4.786995 4.524875 4.076335 4.232314 5.341917 16 H 4.394395 3.729991 3.330747 3.091609 4.777944 17 H 3.317565 3.203561 3.327094 3.610154 4.763966 18 C 5.204150 4.451178 3.070717 3.065580 3.518996 19 C 5.990035 5.029829 3.694470 3.247399 4.284022 20 C 7.327355 6.335374 4.940523 4.436022 5.276199 21 C 7.944893 7.059388 5.582586 5.277440 5.613579 22 C 7.389419 6.675814 5.202400 5.176226 5.062425 23 C 6.064349 5.449782 4.035877 4.198470 4.018441 24 H 5.888436 5.486579 4.185870 4.607648 3.993680 25 H 8.127431 7.500065 6.039685 6.109625 5.713473 26 H 9.012060 8.100755 6.616023 6.260853 6.566553 27 H 8.027163 6.954313 5.634646 4.964837 6.049190 28 H 5.750333 4.712705 3.576457 2.920878 4.462486 29 C 1.502964 2.519022 3.956621 4.623355 4.659161 30 H 2.161702 3.235260 4.580435 5.334713 4.967193 31 H 2.161818 3.250850 4.608210 5.272979 5.471258 32 H 2.159302 2.668231 4.185226 4.621693 4.957310 33 H 1.090825 2.101816 2.803349 3.805654 3.349110 34 H 2.078881 1.093095 2.221274 2.328061 3.183149 6 7 8 9 10 6 H 0.000000 7 H 1.773021 0.000000 8 H 1.765159 1.773968 0.000000 9 Si 3.873275 3.039315 3.161621 0.000000 10 C 4.654517 3.807030 3.252528 1.896786 0.000000 11 H 5.632673 4.577666 4.240795 2.500705 1.096683 12 H 5.005211 4.507549 3.596501 2.509735 1.095608 13 H 4.304551 3.403851 2.691939 2.529126 1.096130 14 C 5.306396 4.772277 4.837219 1.893159 3.094549 15 H 6.231277 5.492354 5.592977 2.504205 3.275081 16 H 5.451809 4.992258 5.324515 2.516572 4.058793 17 H 5.481215 5.253884 4.982739 2.500918 3.334926 18 C 4.457355 3.023188 3.994100 1.898844 3.083982 19 C 5.022792 3.742902 4.999365 2.883895 4.392019 20 C 5.939971 4.527204 5.997341 4.198095 5.513589 21 C 6.337351 4.709183 6.171186 4.730745 5.648613 22 C 5.908194 4.161810 5.399498 4.212379 4.714826 23 C 4.984942 3.293435 4.266444 2.903574 3.338461 24 H 5.016817 3.375427 3.953388 3.032372 2.821441 25 H 6.547178 4.774829 5.910924 5.059069 5.246117 26 H 7.226210 5.607603 7.130417 5.817814 6.690520 27 H 6.599069 5.335437 6.862587 5.038139 6.487657 28 H 5.085198 4.132472 5.274485 2.998458 4.750736 29 C 4.735283 5.716544 4.473371 4.860641 5.018408 30 H 4.943798 6.047190 4.600362 5.567189 5.477714 31 H 5.682577 6.480091 5.247981 5.146366 5.154064 32 H 4.852181 6.013301 4.977257 5.319930 5.797529 33 H 3.878445 4.258515 2.906364 3.199744 2.904755 34 H 3.091636 4.094536 3.668603 3.750266 4.858050 11 12 13 14 15 11 H 0.000000 12 H 1.765546 0.000000 13 H 1.769416 1.767984 0.000000 14 C 3.365613 3.239061 4.059980 0.000000 15 H 3.179958 3.458451 4.319098 1.096324 0.000000 16 H 4.347758 4.277598 4.941017 1.096470 1.768549 17 H 3.740685 3.110727 4.307450 1.095528 1.774608 18 C 3.211903 4.039169 3.394437 3.087357 3.317586 19 C 4.494893 5.258747 4.776838 3.474612 3.708673 20 C 5.478549 6.464285 5.774943 4.806084 4.893899 21 C 5.483291 6.696753 5.720946 5.640954 5.621767 22 C 4.499368 5.803303 4.638738 5.422239 5.380793 23 C 3.235239 4.423539 3.320828 4.282611 4.327592 24 H 2.670495 3.907792 2.573407 4.570289 4.589749 25 H 4.939961 6.337317 5.015279 6.350988 6.249252 26 H 6.473464 7.749685 6.717900 6.680906 6.615732 27 H 6.466957 7.390575 6.800805 5.394465 5.489340 28 H 4.959427 5.456546 5.270177 3.104466 3.483513 29 C 5.980589 4.330954 5.288701 4.970525 5.834833 30 H 6.464178 4.761563 5.562021 5.905720 6.740634 31 H 5.994331 4.314605 5.576253 4.939389 5.671600 32 H 6.768471 5.211802 6.097783 5.289608 6.234767 33 H 3.913807 2.290135 3.091460 3.876824 4.609889 34 H 5.835716 4.724630 5.141282 4.029987 5.115791 16 17 18 19 20 16 H 0.000000 17 H 1.766949 0.000000 18 C 3.290531 4.044390 0.000000 19 C 3.221692 4.509152 1.408447 0.000000 20 C 4.503134 5.865734 2.448182 1.395284 0.000000 21 C 5.554382 6.695964 2.832168 2.417263 1.396328 22 C 5.603893 6.407301 2.447362 2.782246 2.412503 23 C 4.631611 5.190378 1.407010 2.402586 2.783780 24 H 5.130780 5.336482 2.164264 3.396678 3.871266 25 H 6.617839 7.300742 3.427033 3.869575 3.399865 26 H 6.541888 7.747657 3.919265 3.403717 2.158302 27 H 4.895137 6.438396 3.428249 2.155117 1.087346 28 H 2.540960 4.076398 2.166570 1.088709 2.140708 29 C 5.400329 4.172133 6.662006 7.370644 8.725023 30 H 6.398594 5.148206 7.330654 8.136302 9.458624 31 H 5.440969 3.990290 7.021765 7.743374 9.127916 32 H 5.507421 4.512047 7.029165 7.556415 8.893054 33 H 4.609446 3.380094 4.986776 5.980805 7.291535 34 H 4.002823 3.707437 5.118882 5.447074 6.711478 21 22 23 24 25 21 C 0.000000 22 C 1.395231 0.000000 23 C 2.418387 1.396788 0.000000 24 H 3.394239 2.142208 1.087699 0.000000 25 H 2.156179 1.087348 2.155806 2.459653 0.000000 26 H 1.087098 2.157628 3.405019 4.290167 2.487173 27 H 2.157174 3.399693 3.871107 4.958606 4.301000 28 H 3.393871 3.870727 3.397501 4.310367 4.958070 29 C 9.408953 8.885973 7.558521 7.368152 9.628497 30 H 10.042230 9.422948 8.093790 7.793533 10.086230 31 H 9.829368 9.293619 7.935959 7.722096 10.040073 32 H 9.693154 9.308983 8.038730 7.973735 10.116171 33 H 7.748938 7.028825 5.657710 5.311776 7.672049 34 H 7.571868 7.355620 6.219643 6.380854 8.235011 26 27 28 29 30 26 H 0.000000 27 H 2.487798 0.000000 28 H 4.289360 2.458165 0.000000 29 C 10.475534 9.362953 7.018246 0.000000 30 H 11.099214 10.146179 7.872501 1.098858 0.000000 31 H 10.910473 9.765750 7.362594 1.098754 1.760571 32 H 10.738751 9.426086 7.077113 1.095610 1.774214 33 H 8.821057 8.097831 5.912677 2.207199 2.577492 34 H 8.575935 7.188235 4.954658 2.707680 3.467950 31 32 33 34 31 H 0.000000 32 H 1.774644 0.000000 33 H 2.577111 3.107886 0.000000 34 H 3.487826 2.392974 3.054660 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2822318 0.3015116 0.2987260 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2894706049 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000018 -0.000047 0.000017 Rot= 1.000000 -0.000002 -0.000007 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938794137 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019834 -0.001510138 0.000044314 2 6 0.000098650 0.002000453 -0.000110821 3 6 -0.000372140 0.000994196 0.000253008 4 1 0.000298906 -0.001491094 -0.000185674 5 6 -0.000000056 0.000001428 0.000000796 6 1 -0.000001702 -0.000001591 0.000003877 7 1 -0.000002144 -0.000000199 0.000003529 8 1 -0.000002627 0.000001059 0.000002267 9 14 0.000000701 0.000000432 -0.000001904 10 6 0.000001034 0.000004245 -0.000003230 11 1 -0.000001034 0.000003403 -0.000002422 12 1 -0.000000266 0.000002627 -0.000003031 13 1 -0.000002841 0.000002749 -0.000000273 14 6 0.000002528 -0.000003046 -0.000000619 15 1 0.000002592 0.000000828 -0.000004092 16 1 0.000003295 -0.000001004 -0.000002389 17 1 0.000002711 -0.000000327 -0.000003365 18 6 -0.000001641 0.000000197 0.000000605 19 6 -0.000000847 -0.000001518 0.000001092 20 6 -0.000000593 -0.000001586 0.000001776 21 6 -0.000002884 0.000000382 0.000003420 22 6 -0.000002781 0.000002096 0.000001602 23 6 -0.000001508 0.000002667 0.000001443 24 1 -0.000003547 0.000002796 -0.000000005 25 1 -0.000004671 0.000002775 0.000001981 26 1 -0.000002945 0.000000602 0.000003216 27 1 -0.000000258 -0.000002172 0.000002605 28 1 0.000001872 -0.000001787 0.000001315 29 6 0.000003050 -0.000002437 -0.000002575 30 1 0.000001840 -0.000000141 -0.000001582 31 1 0.000002926 -0.000000211 -0.000003152 32 1 0.000003294 -0.000002409 -0.000001157 33 1 -0.000000074 -0.000000243 -0.000002188 34 1 0.000000997 -0.000003030 0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000453 RMS 0.000310680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193543 RMS 0.000143761 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 40 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.41D-08 DEPred=-1.46D-08 R= 9.61D-01 Trust test= 9.61D-01 RLast= 3.02D-03 DXMaxT set to 6.32D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00078 0.00123 0.00165 0.00251 0.00266 Eigenvalues --- 0.00321 0.00817 0.01222 0.01938 0.02024 Eigenvalues --- 0.02095 0.02135 0.02157 0.02420 0.02501 Eigenvalues --- 0.02565 0.02644 0.02738 0.02861 0.03142 Eigenvalues --- 0.03216 0.03517 0.03594 0.04181 0.04274 Eigenvalues --- 0.05036 0.05140 0.05344 0.05389 0.05427 Eigenvalues --- 0.07005 0.07136 0.08422 0.08593 0.11632 Eigenvalues --- 0.11719 0.12209 0.12545 0.12736 0.12898 Eigenvalues --- 0.13577 0.14109 0.14207 0.14369 0.14760 Eigenvalues --- 0.14829 0.15093 0.15714 0.15982 0.16005 Eigenvalues --- 0.16021 0.16048 0.16230 0.16578 0.16795 Eigenvalues --- 0.17272 0.18210 0.18712 0.19299 0.19599 Eigenvalues --- 0.19816 0.20815 0.21894 0.22082 0.23410 Eigenvalues --- 0.28397 0.31881 0.32132 0.33443 0.33692 Eigenvalues --- 0.33817 0.33818 0.33912 0.33943 0.34000 Eigenvalues --- 0.34055 0.34077 0.34198 0.34328 0.34418 Eigenvalues --- 0.34673 0.34971 0.35067 0.35123 0.35130 Eigenvalues --- 0.35165 0.35181 0.35658 0.36597 0.41455 Eigenvalues --- 0.41540 0.45480 0.45779 0.46740 0.59720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.15096251D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97796 0.03043 -0.01274 0.00435 Iteration 1 RMS(Cart)= 0.00010467 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52908 0.00000 0.00000 0.00000 0.00000 2.52908 R2 2.84019 0.00000 0.00000 0.00000 0.00000 2.84019 R3 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R4 2.86712 0.00000 0.00000 0.00000 0.00000 2.86713 R5 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R6 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 R7 2.92440 0.00000 0.00000 -0.00001 -0.00001 2.92439 R8 3.63395 0.00000 0.00000 0.00000 0.00000 3.63395 R9 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R10 2.07167 0.00000 0.00000 0.00000 0.00000 2.07167 R11 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R12 3.58441 0.00000 0.00000 0.00000 -0.00001 3.58440 R13 3.57755 0.00000 0.00000 -0.00001 -0.00001 3.57754 R14 3.58830 0.00000 0.00000 0.00000 0.00000 3.58829 R15 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R16 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 R17 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R18 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R19 2.07203 0.00000 0.00000 0.00000 0.00000 2.07203 R20 2.07025 0.00000 0.00000 0.00000 0.00000 2.07025 R21 2.66158 0.00000 0.00000 0.00000 0.00000 2.66158 R22 2.65886 0.00000 0.00000 0.00000 0.00000 2.65886 R23 2.63670 0.00000 0.00000 0.00000 0.00000 2.63670 R24 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R25 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63660 0.00000 0.00000 0.00000 0.00000 2.63660 R28 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R29 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 R33 2.07634 0.00000 0.00000 0.00000 0.00000 2.07635 R34 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 A1 2.17802 0.00000 0.00000 0.00000 0.00000 2.17802 A2 2.08521 0.00000 0.00000 0.00001 0.00001 2.08522 A3 2.01968 0.00000 0.00000 0.00000 0.00000 2.01967 A4 2.21917 0.00000 0.00000 0.00001 0.00001 2.21918 A5 2.04490 -0.00001 0.00000 -0.00001 -0.00001 2.04489 A6 2.01896 0.00000 0.00001 -0.00001 0.00000 2.01896 A7 1.86431 0.00000 0.00000 0.00000 -0.00001 1.86431 A8 1.94902 -0.00013 0.00000 0.00001 0.00001 1.94903 A9 2.01320 0.00014 0.00000 0.00000 0.00000 2.01320 A10 1.87047 -0.00042 0.00001 0.00000 0.00001 1.87048 A11 1.78471 0.00041 -0.00002 0.00001 -0.00001 1.78470 A12 1.96571 -0.00001 0.00001 -0.00001 -0.00001 1.96571 A13 1.93887 0.00000 0.00000 0.00001 0.00001 1.93887 A14 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A15 1.93832 0.00000 -0.00001 0.00000 -0.00001 1.93831 A16 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A17 1.87074 0.00000 0.00000 0.00000 0.00000 1.87074 A18 1.88555 0.00000 0.00000 0.00000 0.00000 1.88555 A19 1.97446 0.00000 0.00001 0.00001 0.00001 1.97447 A20 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A21 1.86615 0.00000 0.00000 0.00001 0.00001 1.86616 A22 1.91070 0.00000 0.00000 -0.00002 -0.00002 1.91068 A23 1.89689 0.00000 0.00000 -0.00001 -0.00001 1.89688 A24 1.90261 0.00000 0.00000 0.00001 0.00001 1.90262 A25 1.92757 0.00000 0.00000 -0.00001 0.00000 1.92757 A26 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A27 1.96503 0.00000 0.00000 0.00002 0.00001 1.96504 A28 1.87251 0.00000 0.00000 0.00000 0.00000 1.87251 A29 1.87782 0.00000 0.00000 -0.00001 -0.00001 1.87782 A30 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A31 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A32 1.95259 0.00000 0.00000 0.00002 0.00002 1.95261 A33 1.93315 0.00000 0.00000 -0.00001 -0.00001 1.93314 A34 1.87651 0.00000 0.00000 0.00000 -0.00001 1.87651 A35 1.88707 0.00000 0.00000 -0.00001 -0.00001 1.88707 A36 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A37 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A38 2.13237 0.00000 0.00000 0.00000 0.00000 2.13237 A39 2.04478 0.00000 0.00000 0.00000 0.00000 2.04477 A40 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A41 2.09124 0.00000 0.00000 0.00000 0.00000 2.09125 A42 2.06854 0.00000 0.00000 0.00000 0.00000 2.06853 A43 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A44 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A47 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A48 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A49 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A50 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A52 2.12212 0.00000 0.00000 0.00000 0.00000 2.12212 A53 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A54 2.07011 0.00000 0.00000 0.00000 0.00000 2.07012 A55 1.94473 0.00000 0.00000 0.00000 0.00000 1.94474 A56 1.94501 0.00000 0.00000 0.00000 0.00000 1.94500 A57 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A58 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A59 1.88318 0.00000 0.00000 0.00000 0.00000 1.88318 A60 1.88397 0.00000 0.00000 0.00000 0.00000 1.88397 D1 -3.10691 0.00030 -0.00002 -0.00002 -0.00004 -3.10694 D2 0.01478 -0.00031 0.00002 -0.00001 0.00001 0.01479 D3 0.00868 0.00030 -0.00003 -0.00003 -0.00006 0.00863 D4 3.13038 -0.00031 0.00001 -0.00002 -0.00001 3.13037 D5 2.07909 0.00000 -0.00002 0.00000 -0.00002 2.07907 D6 -2.13102 0.00000 -0.00002 -0.00001 -0.00002 -2.13104 D7 -0.02536 0.00000 -0.00002 -0.00001 -0.00002 -0.02539 D8 -1.03738 0.00000 -0.00001 0.00001 0.00000 -1.03738 D9 1.03570 0.00000 -0.00001 0.00000 0.00000 1.03569 D10 3.14135 0.00000 -0.00001 0.00000 0.00000 3.14135 D11 -2.87979 -0.00119 0.00000 0.00000 0.00000 -2.87979 D12 1.36365 -0.00062 -0.00002 0.00000 -0.00002 1.36363 D13 -0.90991 -0.00061 -0.00003 0.00001 -0.00002 -0.90993 D14 0.28145 -0.00059 -0.00003 -0.00001 -0.00005 0.28140 D15 -1.75830 -0.00002 -0.00005 -0.00001 -0.00007 -1.75836 D16 2.25133 -0.00001 -0.00006 -0.00001 -0.00006 2.25126 D17 0.96058 -0.00013 0.00001 -0.00004 -0.00003 0.96054 D18 3.06023 -0.00013 0.00002 -0.00004 -0.00003 3.06020 D19 -1.11980 -0.00013 0.00001 -0.00005 -0.00004 -1.11984 D20 -1.07544 0.00019 0.00000 -0.00005 -0.00004 -1.07548 D21 1.02421 0.00019 0.00001 -0.00004 -0.00003 1.02418 D22 3.12737 0.00019 0.00001 -0.00005 -0.00005 3.12732 D23 -3.02471 -0.00006 0.00001 -0.00005 -0.00003 -3.02474 D24 -0.92506 -0.00006 0.00002 -0.00004 -0.00002 -0.92508 D25 1.17810 -0.00006 0.00002 -0.00005 -0.00004 1.17806 D26 1.27039 -0.00013 -0.00004 0.00000 -0.00004 1.27035 D27 -0.86615 -0.00013 -0.00004 0.00002 -0.00002 -0.86617 D28 -2.92525 -0.00013 -0.00004 0.00000 -0.00004 -2.92529 D29 -2.99693 0.00020 -0.00006 0.00000 -0.00006 -2.99698 D30 1.14971 0.00020 -0.00006 0.00002 -0.00004 1.14967 D31 -0.90938 0.00020 -0.00005 0.00000 -0.00005 -0.90944 D32 -0.99507 -0.00006 -0.00005 0.00000 -0.00005 -0.99512 D33 -3.13162 -0.00006 -0.00005 0.00001 -0.00003 -3.13165 D34 1.09247 -0.00006 -0.00004 0.00000 -0.00005 1.09242 D35 2.96349 0.00000 0.00001 0.00002 0.00003 2.96352 D36 -1.24326 0.00000 0.00001 0.00001 0.00002 -1.24324 D37 0.86402 0.00000 0.00001 0.00002 0.00003 0.86405 D38 -1.18272 0.00000 0.00001 0.00001 0.00002 -1.18270 D39 0.89372 0.00000 0.00001 0.00001 0.00002 0.89373 D40 3.00099 0.00000 0.00001 0.00002 0.00002 3.00101 D41 0.89368 0.00000 0.00001 0.00001 0.00002 0.89370 D42 2.97012 0.00000 0.00001 0.00001 0.00001 2.97013 D43 -1.20580 0.00000 0.00001 0.00001 0.00002 -1.20578 D44 -3.12695 0.00000 -0.00001 0.00004 0.00003 -3.12692 D45 -1.03124 0.00000 -0.00002 0.00005 0.00003 -1.03121 D46 1.06018 0.00000 -0.00002 0.00005 0.00004 1.06022 D47 0.98211 0.00000 -0.00002 0.00004 0.00002 0.98214 D48 3.07782 0.00000 -0.00002 0.00005 0.00003 3.07785 D49 -1.11394 0.00000 -0.00002 0.00006 0.00003 -1.11391 D50 -1.09074 0.00000 -0.00002 0.00006 0.00004 -1.09070 D51 1.00496 0.00000 -0.00002 0.00007 0.00005 1.00501 D52 3.09639 0.00000 -0.00002 0.00007 0.00005 3.09644 D53 1.27594 0.00000 -0.00010 -0.00003 -0.00013 1.27581 D54 -1.84702 0.00000 -0.00011 -0.00004 -0.00015 -1.84717 D55 -2.87041 0.00000 -0.00009 -0.00003 -0.00012 -2.87053 D56 0.28981 0.00000 -0.00010 -0.00003 -0.00013 0.28968 D57 -0.78894 0.00000 -0.00010 -0.00005 -0.00014 -0.78908 D58 2.37128 0.00000 -0.00010 -0.00006 -0.00016 2.37112 D59 -3.12179 0.00000 -0.00001 0.00000 -0.00001 -3.12180 D60 0.02440 0.00000 -0.00001 0.00000 0.00000 0.02440 D61 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D62 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13490 D63 3.12120 0.00000 0.00001 0.00001 0.00002 3.12122 D64 -0.02307 0.00000 0.00001 0.00001 0.00002 -0.02305 D65 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D66 3.13653 0.00000 0.00000 0.00001 0.00001 3.13654 D67 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D68 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D69 3.13659 0.00000 0.00000 -0.00002 -0.00001 3.13658 D70 -0.00237 0.00000 0.00000 -0.00001 -0.00001 -0.00237 D71 -0.00096 0.00000 0.00000 0.00001 0.00001 -0.00095 D72 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D73 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D74 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D75 0.00067 0.00000 0.00000 0.00000 0.00000 0.00066 D76 -3.13909 0.00000 0.00000 -0.00001 -0.00001 -3.13910 D77 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D78 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D79 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 D80 -3.13789 0.00000 0.00000 -0.00001 -0.00001 -3.13790 D81 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D82 0.00187 0.00000 0.00000 0.00000 0.00000 0.00186 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.382323D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 -DE/DX = 0.0 ! ! R2 R(1,29) 1.503 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5172 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0931 -DE/DX = 0.0 ! ! R6 R(3,4) 1.101 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5475 -DE/DX = 0.0 ! ! R8 R(3,9) 1.923 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R11 R(5,8) 1.096 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8968 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8932 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8988 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0956 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0955 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4084 -DE/DX = 0.0 ! ! R22 R(18,23) 1.407 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3953 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3963 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7915 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.474 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7191 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.1492 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.164 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.6779 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.8173 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.6703 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 115.3479 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 107.1699 -DE/DX = -0.0004 ! ! A11 A(4,3,9) 102.2563 -DE/DX = 0.0004 ! ! A12 A(5,3,9) 112.6271 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0888 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4373 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0576 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8591 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1853 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0341 -DE/DX = 0.0 ! ! A19 A(3,9,10) 113.1281 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.5192 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.9227 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4749 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.6835 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0118 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.4417 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.1646 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5879 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2868 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5914 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5414 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9625 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8754 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.7611 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5161 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1212 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4314 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.659 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1758 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1571 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6616 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8194 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5185 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9718 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9615 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0665 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.586 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1921 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2217 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0351 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0657 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8991 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5883 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8028 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6088 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.425 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4408 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4311 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4761 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.898 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9436 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.0127 -DE/DX = 0.0003 ! ! D2 D(29,1,2,34) 0.8471 -DE/DX = -0.0003 ! ! D3 D(33,1,2,3) 0.4976 -DE/DX = 0.0003 ! ! D4 D(33,1,2,34) 179.3573 -DE/DX = -0.0003 ! ! D5 D(2,1,29,30) 119.1231 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -122.0985 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.4532 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4374 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.3411 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9864 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -165.0 -DE/DX = -0.0012 ! ! D12 D(1,2,3,5) 78.1313 -DE/DX = -0.0006 ! ! D13 D(1,2,3,9) -52.134 -DE/DX = -0.0006 ! ! D14 D(34,2,3,4) 16.1257 -DE/DX = -0.0006 ! ! D15 D(34,2,3,5) -100.743 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 128.9917 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 55.037 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 175.3381 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -64.1599 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -61.6181 -DE/DX = 0.0002 ! ! D21 D(4,3,5,7) 58.683 -DE/DX = 0.0002 ! ! D22 D(4,3,5,8) 179.185 -DE/DX = 0.0002 ! ! D23 D(9,3,5,6) -173.303 -DE/DX = -0.0001 ! ! D24 D(9,3,5,7) -53.0019 -DE/DX = -0.0001 ! ! D25 D(9,3,5,8) 67.5001 -DE/DX = -0.0001 ! ! D26 D(2,3,9,10) 72.7882 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -49.6268 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -167.6044 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -171.7113 -DE/DX = 0.0002 ! ! D30 D(4,3,9,14) 65.8738 -DE/DX = 0.0002 ! ! D31 D(4,3,9,18) -52.1038 -DE/DX = 0.0002 ! ! D32 D(5,3,9,10) -57.0135 -DE/DX = -0.0001 ! ! D33 D(5,3,9,14) -179.4285 -DE/DX = -0.0001 ! ! D34 D(5,3,9,18) 62.5939 -DE/DX = -0.0001 ! ! D35 D(3,9,10,11) 169.7954 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -71.2335 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 49.5045 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -67.765 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 51.2062 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 171.9441 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 51.204 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 170.1751 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -69.087 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.161 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -59.086 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.7439 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.2708 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.3459 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.8242 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.4948 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.5802 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.4101 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 73.1062 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -105.8266 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -164.4622 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 16.605 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -45.203 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 135.8642 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -178.8651 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.3983 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1196 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.617 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 178.8317 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.3219 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1365 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7099 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0264 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8756 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7135 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1357 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0548 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9414 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.7942 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0923 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0381 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8565 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9247 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0301 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0604 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.7878 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9552 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01216422 RMS(Int)= 0.00513100 Iteration 2 RMS(Cart)= 0.00010487 RMS(Int)= 0.00513076 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00513076 Iteration 1 RMS(Cart)= 0.00741018 RMS(Int)= 0.00312189 Iteration 2 RMS(Cart)= 0.00451219 RMS(Int)= 0.00347397 Iteration 3 RMS(Cart)= 0.00274690 RMS(Int)= 0.00396911 Iteration 4 RMS(Cart)= 0.00167203 RMS(Int)= 0.00434027 Iteration 5 RMS(Cart)= 0.00101769 RMS(Int)= 0.00458545 Iteration 6 RMS(Cart)= 0.00061940 RMS(Int)= 0.00474063 Iteration 7 RMS(Cart)= 0.00037698 RMS(Int)= 0.00483705 Iteration 8 RMS(Cart)= 0.00022944 RMS(Int)= 0.00489642 Iteration 9 RMS(Cart)= 0.00013964 RMS(Int)= 0.00493280 Iteration 10 RMS(Cart)= 0.00008498 RMS(Int)= 0.00495502 Iteration 11 RMS(Cart)= 0.00005172 RMS(Int)= 0.00496858 Iteration 12 RMS(Cart)= 0.00003148 RMS(Int)= 0.00497685 Iteration 13 RMS(Cart)= 0.00001916 RMS(Int)= 0.00498188 Iteration 14 RMS(Cart)= 0.00001166 RMS(Int)= 0.00498494 Iteration 15 RMS(Cart)= 0.00000710 RMS(Int)= 0.00498681 Iteration 16 RMS(Cart)= 0.00000432 RMS(Int)= 0.00498795 Iteration 17 RMS(Cart)= 0.00000263 RMS(Int)= 0.00498864 Iteration 18 RMS(Cart)= 0.00000160 RMS(Int)= 0.00498906 Iteration 19 RMS(Cart)= 0.00000097 RMS(Int)= 0.00498932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637781 0.163185 0.726530 2 6 0 0.698348 0.090995 0.757169 3 6 0 1.588988 0.110046 1.985319 4 1 0 2.595630 0.397033 1.643633 5 6 0 1.668390 -1.274375 2.672267 6 1 0 1.999677 -2.046751 1.966819 7 1 0 2.370698 -1.264307 3.513998 8 1 0 0.687595 -1.582195 3.052379 9 14 0 1.219855 1.532869 3.225188 10 6 0 -0.377883 1.265515 4.211870 11 1 0 -0.453566 1.998397 5.024199 12 1 0 -1.261211 1.391766 3.576136 13 1 0 -0.433645 0.266897 4.660386 14 6 0 1.116802 3.175811 2.290209 15 1 0 0.921466 4.006924 2.977981 16 1 0 2.047613 3.401115 1.756282 17 1 0 0.310877 3.150665 1.548557 18 6 0 2.679364 1.601765 4.437924 19 6 0 3.928693 2.108346 4.030146 20 6 0 5.021512 2.147119 4.896792 21 6 0 4.891389 1.676614 6.205011 22 6 0 3.664681 1.170850 6.636356 23 6 0 2.576167 1.136367 5.761722 24 1 0 1.629796 0.740530 6.123367 25 1 0 3.553992 0.804565 7.654154 26 1 0 5.740225 1.706015 6.883544 27 1 0 5.972996 2.546007 4.553438 28 1 0 4.055261 2.485710 3.016800 29 6 0 -1.470294 0.124422 -0.524232 30 1 0 -2.155726 -0.734560 -0.523777 31 1 0 -2.096309 1.022610 -0.618065 32 1 0 -0.843560 0.054653 -1.420205 33 1 0 -1.193182 0.232914 1.662812 34 1 0 1.217016 0.033110 -0.203293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338429 0.000000 3 C 2.558490 1.517219 0.000000 4 H 3.369082 2.116402 1.101109 0.000000 5 C 3.342289 2.544173 1.547522 2.170592 0.000000 6 H 3.657639 2.779688 2.195628 2.536078 1.097257 7 H 4.342656 3.497671 2.199267 2.511754 1.096288 8 H 3.195708 2.840365 2.194267 3.089096 1.095992 9 Si 3.401491 2.905528 1.923008 2.384155 2.896122 10 C 3.664734 3.804305 3.187667 4.023914 3.606751 11 H 4.676740 4.813797 4.119793 4.825991 4.554703 12 H 3.165174 3.671301 3.506728 4.427108 4.062985 13 H 3.940515 4.067857 3.357325 4.277177 3.278214 14 C 3.820938 3.470073 3.116863 3.213503 4.500486 15 H 4.719598 4.507359 4.076349 4.196977 5.342609 16 H 4.330811 3.711555 3.330756 3.055736 4.779440 17 H 3.240481 3.184025 3.327115 3.579334 4.763040 18 C 5.181448 4.444638 3.070736 3.044084 3.523037 19 C 5.962400 5.021674 3.694420 3.225072 4.289010 20 C 7.304429 6.328813 4.940503 4.419360 5.281909 21 C 7.929436 7.055124 5.582634 5.264410 5.619283 22 C 7.379201 6.673084 5.202495 5.164198 5.067376 23 C 6.052248 5.446518 4.035973 4.183975 4.022495 24 H 5.882268 5.485032 4.186003 4.595524 3.996426 25 H 8.122457 7.498820 6.039809 6.100074 5.718102 26 H 8.998227 8.096992 6.616078 6.249686 6.572474 27 H 8.001589 6.946989 5.634596 4.948904 6.055060 28 H 5.715251 4.702069 3.576344 2.894594 4.467000 29 C 1.502992 2.519150 3.956925 4.615809 4.693142 30 H 2.161798 3.235445 4.586044 5.343553 5.012979 31 H 2.161909 3.251044 4.603455 5.246039 5.502308 32 H 2.159304 2.668287 4.185444 4.618696 4.982423 33 H 1.090851 2.101956 2.803494 3.792414 3.388143 34 H 2.078885 1.093093 2.221329 2.333271 3.190940 6 7 8 9 10 6 H 0.000000 7 H 1.773031 0.000000 8 H 1.765167 1.773973 0.000000 9 Si 3.873667 3.038428 3.164932 0.000000 10 C 4.654477 3.800227 3.254093 1.896783 0.000000 11 H 5.632868 4.571916 4.243933 2.500699 1.096687 12 H 5.004667 4.499928 3.593969 2.509734 1.095613 13 H 4.304571 3.394574 2.694811 2.529139 1.096136 14 C 5.306525 4.773318 4.837742 1.893163 3.094527 15 H 6.231530 5.493038 5.594505 2.504215 3.275074 16 H 5.452144 4.996010 5.325683 2.516587 4.058785 17 H 5.480887 5.253361 4.980298 2.500920 3.334879 18 C 4.458699 3.027091 4.003059 1.898852 3.083978 19 C 5.024266 3.750806 5.008077 2.883909 4.392036 20 C 5.941782 4.536162 6.007702 4.198113 5.513602 21 C 6.339379 4.716403 6.183107 4.730768 5.648614 22 C 5.910141 4.165753 5.411764 4.212397 4.714807 23 C 4.986569 3.295105 4.277596 2.903584 3.338432 24 H 5.018231 3.372998 3.964059 3.032374 2.821383 25 H 6.549174 4.777166 5.923614 5.059087 5.246088 26 H 7.228356 5.615190 7.142774 5.817842 6.690524 27 H 6.600855 5.345603 6.872459 5.038158 6.487680 28 H 5.086363 4.140964 5.281126 2.998475 4.750772 29 C 4.791662 5.743613 4.512335 4.824809 4.992607 30 H 5.019192 6.088741 4.646703 5.530870 5.439429 31 H 5.734083 6.500622 5.292192 5.101756 5.132277 32 H 4.896103 6.034688 5.002770 5.293626 5.779560 33 H 3.934926 4.286001 2.960209 3.154941 2.868568 34 H 3.106085 4.102745 3.672723 3.742161 4.853472 11 12 13 14 15 11 H 0.000000 12 H 1.765553 0.000000 13 H 1.769421 1.767992 0.000000 14 C 3.365570 3.239039 4.059977 0.000000 15 H 3.179921 3.458456 4.319099 1.096328 0.000000 16 H 4.347734 4.277578 4.941031 1.096471 1.768547 17 H 3.740613 3.110669 4.307426 1.095535 1.774613 18 C 3.211898 4.039172 3.394435 3.087378 3.317594 19 C 4.494933 5.258775 4.776832 3.474708 3.708782 20 C 5.478579 6.464310 5.774934 4.806167 4.893985 21 C 5.483285 6.696762 5.720940 5.640991 5.621776 22 C 4.499316 5.803289 4.638734 5.422227 5.380730 23 C 3.235169 4.423515 3.320826 4.282579 4.327511 24 H 2.670356 3.907738 2.573408 4.570215 4.589610 25 H 4.939881 6.337288 5.015275 6.350954 6.249152 26 H 6.473461 7.749697 6.717898 6.680948 6.615742 27 H 6.467008 7.390612 6.800796 5.394578 5.489472 28 H 4.959501 5.456596 5.270178 3.104628 3.483715 29 C 5.943955 4.296846 5.289159 4.891331 5.749767 30 H 6.414549 4.704328 5.553740 5.823999 6.649292 31 H 5.957005 4.292434 5.585482 4.839258 5.562791 32 H 6.742446 5.189000 6.098087 5.229896 6.170882 33 H 3.868189 2.237940 3.092492 3.793455 4.521566 34 H 5.829225 4.719283 5.141470 4.012999 5.098926 16 17 18 19 20 16 H 0.000000 17 H 1.766955 0.000000 18 C 3.290589 4.044412 0.000000 19 C 3.221827 4.509247 1.408449 0.000000 20 C 4.503264 5.865822 2.448189 1.395289 0.000000 21 C 5.554472 6.696006 2.832182 2.417274 1.396332 22 C 5.603937 6.407290 2.447374 2.782253 2.412504 23 C 4.631631 5.190347 1.407013 2.402587 2.783781 24 H 5.130762 5.336402 2.164264 3.396678 3.871268 25 H 6.617866 7.300706 3.427045 3.869584 3.399869 26 H 6.541984 7.747704 3.919285 3.403732 2.158310 27 H 4.895296 6.438518 3.428257 2.155123 1.087348 28 H 2.541165 4.076557 2.166574 1.088712 2.140714 29 C 5.321009 4.077643 6.635148 7.336714 8.696111 30 H 6.322226 5.047145 7.311291 8.114215 9.444543 31 H 5.335439 3.875231 6.978933 7.686699 9.074225 32 H 5.444976 4.442022 7.008724 7.529832 8.870284 33 H 4.533100 3.284588 4.956976 5.946017 7.262592 34 H 3.984129 3.689067 5.112732 5.438915 6.704781 21 22 23 24 25 21 C 0.000000 22 C 1.395231 0.000000 23 C 2.418393 1.396794 0.000000 24 H 3.394247 2.142216 1.087701 0.000000 25 H 2.156181 1.087350 2.155814 2.459663 0.000000 26 H 1.087103 2.157635 3.405032 4.290181 2.487180 27 H 2.157177 3.399695 3.871109 4.958610 4.301004 28 H 3.393883 3.870736 3.397505 4.310371 4.958082 29 C 9.389517 8.873387 7.543944 7.360755 9.622476 30 H 10.037539 9.422060 8.086945 7.790416 10.091994 31 H 9.788260 9.264859 7.908645 7.707810 10.020133 32 H 9.678033 9.299370 8.027746 7.968274 10.111618 33 H 7.729027 7.015319 5.641391 5.303153 7.665418 34 H 7.567594 7.352979 6.216580 6.379455 8.233837 26 27 28 29 30 26 H 0.000000 27 H 2.487802 0.000000 28 H 4.289375 2.458170 0.000000 29 C 10.457923 9.330025 6.974693 0.000000 30 H 11.098236 10.129973 7.841057 1.098939 0.000000 31 H 10.869795 9.704580 7.293471 1.098836 1.760700 32 H 10.724992 9.399823 7.042406 1.095642 1.774322 33 H 8.803306 8.065992 5.869798 2.207197 2.577531 34 H 8.572122 7.180563 4.943670 2.707947 3.473818 31 32 33 34 31 H 0.000000 32 H 1.774753 0.000000 33 H 2.577141 3.107893 0.000000 34 H 3.482711 2.393180 3.054721 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2837728 0.3024823 0.2998240 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0326666653 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001097 -0.010922 -0.000309 Rot= 1.000000 0.000126 -0.000047 -0.000493 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938300432 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173301 -0.002285557 -0.000101940 2 6 0.000411225 0.003964544 -0.000233932 3 6 -0.002377554 0.004099216 0.001474077 4 1 0.001323639 -0.005055960 -0.000567975 5 6 0.001582035 0.000703038 -0.001444044 6 1 0.000050348 -0.000186554 0.000075352 7 1 -0.000016708 -0.000022019 -0.000065192 8 1 -0.000047546 0.000393097 -0.000176187 9 14 -0.000970348 -0.000324695 0.000796148 10 6 0.000017588 0.000317097 0.000331043 11 1 -0.000103745 -0.000020773 0.000074609 12 1 0.000009055 0.000051264 0.000177473 13 1 0.000003910 -0.000007837 -0.000033923 14 6 0.000023329 0.000021207 -0.000072937 15 1 0.000061260 -0.000027563 0.000039883 16 1 0.000020397 0.000060919 -0.000030150 17 1 0.000103673 0.000021083 0.000072983 18 6 0.000012199 0.000011970 -0.000050230 19 6 0.000004957 -0.000023343 0.000038932 20 6 0.000012269 -0.000004655 -0.000002740 21 6 0.000002396 0.000008637 -0.000003558 22 6 -0.000012765 0.000002602 -0.000006112 23 6 0.000004258 -0.000012955 0.000009908 24 1 -0.000005933 0.000011867 -0.000004647 25 1 -0.000005269 0.000002854 -0.000000308 26 1 -0.000005256 0.000002258 -0.000000747 27 1 0.000000642 -0.000003315 0.000003558 28 1 0.000009868 0.000019043 0.000003379 29 6 -0.000014174 -0.000170264 -0.000041123 30 1 0.000029045 0.000053901 -0.000039618 31 1 0.000041923 -0.000036712 0.000055476 32 1 -0.000022682 -0.000008581 0.000016098 33 1 0.000080845 -0.000289874 -0.000250388 34 1 -0.000049581 -0.001263943 -0.000043168 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055960 RMS 0.000899742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003233977 RMS 0.000498660 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 41 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00078 0.00123 0.00165 0.00251 0.00266 Eigenvalues --- 0.00321 0.00816 0.01221 0.01937 0.02024 Eigenvalues --- 0.02095 0.02135 0.02157 0.02420 0.02501 Eigenvalues --- 0.02566 0.02644 0.02738 0.02861 0.03139 Eigenvalues --- 0.03204 0.03518 0.03594 0.04183 0.04286 Eigenvalues --- 0.05036 0.05138 0.05346 0.05388 0.05428 Eigenvalues --- 0.07005 0.07136 0.08423 0.08595 0.11632 Eigenvalues --- 0.11726 0.12205 0.12542 0.12741 0.12900 Eigenvalues --- 0.13573 0.14108 0.14203 0.14362 0.14761 Eigenvalues --- 0.14834 0.15092 0.15713 0.15981 0.16003 Eigenvalues --- 0.16021 0.16048 0.16230 0.16575 0.16795 Eigenvalues --- 0.17275 0.18201 0.18713 0.19298 0.19599 Eigenvalues --- 0.19813 0.20814 0.21894 0.22081 0.23410 Eigenvalues --- 0.28401 0.31880 0.32132 0.33443 0.33692 Eigenvalues --- 0.33816 0.33818 0.33912 0.33943 0.34000 Eigenvalues --- 0.34055 0.34077 0.34198 0.34328 0.34418 Eigenvalues --- 0.34673 0.34971 0.35066 0.35123 0.35130 Eigenvalues --- 0.35165 0.35181 0.35658 0.36597 0.41455 Eigenvalues --- 0.41540 0.45480 0.45779 0.46740 0.59720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.84551975D-04 EMin= 7.80852028D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04722975 RMS(Int)= 0.00156571 Iteration 2 RMS(Cart)= 0.00187194 RMS(Int)= 0.00013528 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00013527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013527 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000323 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000353 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52926 -0.00007 0.00000 -0.00115 -0.00115 2.52812 R2 2.84024 -0.00001 0.00000 -0.00004 -0.00004 2.84020 R3 2.06141 -0.00027 0.00000 -0.00060 -0.00060 2.06081 R4 2.86713 0.00034 0.00000 -0.00041 -0.00041 2.86672 R5 2.06565 0.00008 0.00000 0.00080 0.00080 2.06645 R6 2.08079 0.00007 0.00000 0.00081 0.00081 2.08161 R7 2.92439 -0.00144 0.00000 0.00258 0.00258 2.92697 R8 3.63396 0.00110 0.00000 -0.00096 -0.00096 3.63300 R9 2.07352 0.00010 0.00000 0.00026 0.00026 2.07377 R10 2.07168 -0.00006 0.00000 0.00012 0.00012 2.07180 R11 2.07112 -0.00013 0.00000 -0.00015 -0.00015 2.07098 R12 3.58440 0.00030 0.00000 0.00164 0.00164 3.58604 R13 3.57756 0.00005 0.00000 0.00041 0.00041 3.57797 R14 3.58831 0.00001 0.00000 0.00018 0.00018 3.58849 R15 2.07244 0.00005 0.00000 0.00001 0.00001 2.07244 R16 2.07041 -0.00011 0.00000 0.00024 0.00024 2.07065 R17 2.07140 0.00000 0.00000 -0.00013 -0.00013 2.07127 R18 2.07176 0.00000 0.00000 0.00007 0.00007 2.07183 R19 2.07203 0.00004 0.00000 -0.00008 -0.00008 2.07195 R20 2.07026 -0.00013 0.00000 -0.00036 -0.00036 2.06990 R21 2.66158 0.00001 0.00000 -0.00009 -0.00009 2.66150 R22 2.65887 0.00000 0.00000 -0.00011 -0.00011 2.65876 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05737 0.00001 0.00000 -0.00005 -0.00005 2.05732 R25 2.63869 -0.00001 0.00000 -0.00006 -0.00006 2.63863 R26 2.05479 0.00000 0.00000 0.00001 0.00001 2.05480 R27 2.63660 0.00000 0.00000 0.00005 0.00005 2.63665 R28 2.05433 0.00000 0.00000 -0.00002 -0.00002 2.05431 R29 2.63956 -0.00001 0.00000 0.00004 0.00004 2.63960 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05546 0.00000 0.00000 -0.00004 -0.00004 2.05542 R32 2.07669 -0.00006 0.00000 -0.00020 -0.00020 2.07650 R33 2.07650 -0.00006 0.00000 -0.00026 -0.00026 2.07624 R34 2.07046 -0.00003 0.00000 -0.00008 -0.00008 2.07039 A1 2.17805 -0.00007 0.00000 0.00000 -0.00001 2.17804 A2 2.08526 0.00009 0.00000 0.00039 0.00038 2.08564 A3 2.01961 -0.00002 0.00000 -0.00026 -0.00026 2.01935 A4 2.21914 0.00094 0.00000 0.00381 0.00326 2.22240 A5 2.04477 -0.00048 0.00000 -0.00011 -0.00066 2.04411 A6 2.01904 -0.00042 0.00000 -0.00243 -0.00298 2.01606 A7 1.86371 -0.00001 0.00000 -0.00142 -0.00271 1.86100 A8 1.95866 -0.00093 0.00000 -0.01853 -0.01872 1.93995 A9 2.00261 0.00150 0.00000 0.02765 0.02753 2.03014 A10 1.90076 -0.00185 0.00000 -0.03747 -0.03763 1.86313 A11 1.75455 0.00160 0.00000 0.03355 0.03338 1.78793 A12 1.96660 -0.00025 0.00000 -0.00269 -0.00242 1.96418 A13 1.93888 0.00036 0.00000 -0.00024 -0.00024 1.93864 A14 1.94495 0.00007 0.00000 0.00016 0.00016 1.94511 A15 1.93831 -0.00066 0.00000 -0.00032 -0.00032 1.93799 A16 1.88250 -0.00014 0.00000 -0.00119 -0.00119 1.88131 A17 1.87074 0.00014 0.00000 -0.00005 -0.00005 1.87068 A18 1.88555 0.00023 0.00000 0.00165 0.00165 1.88720 A19 1.97447 0.00052 0.00000 0.00140 0.00138 1.97585 A20 1.91147 -0.00009 0.00000 0.00458 0.00457 1.91604 A21 1.86616 -0.00023 0.00000 -0.00461 -0.00461 1.86155 A22 1.91068 -0.00007 0.00000 0.00216 0.00215 1.91283 A23 1.89688 -0.00021 0.00000 -0.00230 -0.00230 1.89458 A24 1.90262 0.00007 0.00000 -0.00157 -0.00157 1.90106 A25 1.92756 0.00015 0.00000 0.00041 0.00041 1.92798 A26 1.94019 0.00016 0.00000 0.00297 0.00297 1.94315 A27 1.96504 -0.00009 0.00000 -0.00174 -0.00174 1.96330 A28 1.87251 -0.00015 0.00000 -0.00099 -0.00099 1.87152 A29 1.87782 -0.00005 0.00000 0.00019 0.00018 1.87800 A30 1.87695 -0.00004 0.00000 -0.00092 -0.00092 1.87603 A31 1.93667 -0.00010 0.00000 -0.00117 -0.00117 1.93550 A32 1.95261 0.00009 0.00000 -0.00175 -0.00175 1.95086 A33 1.93314 0.00004 0.00000 0.00265 0.00265 1.93579 A34 1.87650 -0.00002 0.00000 0.00029 0.00029 1.87679 A35 1.88707 0.00003 0.00000 0.00067 0.00067 1.88773 A36 1.87503 -0.00004 0.00000 -0.00066 -0.00066 1.87437 A37 2.10590 0.00006 0.00000 -0.00035 -0.00035 2.10555 A38 2.13237 -0.00004 0.00000 0.00032 0.00032 2.13269 A39 2.04477 -0.00002 0.00000 0.00005 0.00005 2.04482 A40 2.12340 0.00001 0.00000 0.00007 0.00007 2.12347 A41 2.09124 0.00001 0.00000 -0.00017 -0.00017 2.09107 A42 2.06854 -0.00002 0.00000 0.00011 0.00011 2.06864 A43 2.09391 -0.00001 0.00000 -0.00008 -0.00008 2.09383 A44 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A45 2.09555 0.00000 0.00000 0.00008 0.00008 2.09563 A46 2.08717 0.00000 0.00000 0.00000 0.00000 2.08716 A47 2.09775 0.00000 0.00000 0.00005 0.00005 2.09780 A48 2.09827 0.00000 0.00000 -0.00005 -0.00005 2.09822 A49 2.09501 0.00001 0.00000 0.00005 0.00005 2.09506 A50 2.09554 0.00000 0.00000 -0.00010 -0.00010 2.09544 A51 2.09263 0.00000 0.00000 0.00005 0.00005 2.09269 A52 2.12212 0.00000 0.00000 -0.00009 -0.00009 2.12203 A53 2.09095 -0.00001 0.00000 0.00010 0.00010 2.09105 A54 2.07012 0.00000 0.00000 -0.00001 -0.00001 2.07011 A55 1.94475 0.00007 0.00000 -0.00061 -0.00061 1.94414 A56 1.94501 -0.00009 0.00000 0.00014 0.00014 1.94516 A57 1.94477 0.00002 0.00000 0.00011 0.00011 1.94488 A58 1.85836 0.00000 0.00000 0.00027 0.00027 1.85863 A59 1.88320 -0.00003 0.00000 0.00003 0.00003 1.88323 A60 1.88400 0.00003 0.00000 0.00007 0.00007 1.88407 D1 -3.12928 0.00082 0.00000 0.03448 0.03451 -3.09478 D2 0.03714 -0.00080 0.00000 -0.03007 -0.03010 0.00704 D3 -0.01371 0.00067 0.00000 0.04071 0.04074 0.02703 D4 -3.13048 -0.00096 0.00000 -0.02384 -0.02386 3.12884 D5 2.07906 -0.00007 0.00000 0.00713 0.00713 2.08619 D6 -2.13104 -0.00008 0.00000 0.00716 0.00716 -2.12388 D7 -0.02539 -0.00009 0.00000 0.00743 0.00743 -0.01796 D8 -1.03738 0.00008 0.00000 0.00110 0.00110 -1.03629 D9 1.03570 0.00007 0.00000 0.00113 0.00113 1.03683 D10 3.14135 0.00006 0.00000 0.00140 0.00140 -3.14043 D11 -2.79253 -0.00323 0.00000 0.00000 0.00001 -2.79252 D12 1.40915 -0.00043 0.00000 0.05740 0.05731 1.46646 D13 -0.86511 -0.00058 0.00000 0.05327 0.05332 -0.81179 D14 0.32455 -0.00163 0.00000 0.06376 0.06375 0.38830 D15 -1.75695 0.00118 0.00000 0.12115 0.12105 -1.63590 D16 2.25197 0.00103 0.00000 0.11703 0.11706 2.36903 D17 0.97019 -0.00099 0.00000 -0.01974 -0.01956 0.95063 D18 3.06985 -0.00087 0.00000 -0.02130 -0.02112 3.04873 D19 -1.11019 -0.00097 0.00000 -0.01931 -0.01913 -1.12932 D20 -1.08947 0.00078 0.00000 0.01740 0.01721 -1.07226 D21 1.01019 0.00091 0.00000 0.01584 0.01565 1.02584 D22 3.11333 0.00080 0.00000 0.01783 0.01764 3.13098 D23 -3.02043 0.00006 0.00000 -0.00001 0.00000 -3.02044 D24 -0.92077 0.00018 0.00000 -0.00157 -0.00156 -0.92234 D25 1.18237 0.00008 0.00000 0.00042 0.00043 1.18280 D26 1.27989 -0.00045 0.00000 0.01182 0.01165 1.29154 D27 -0.85664 -0.00065 0.00000 0.00472 0.00454 -0.85210 D28 -2.91575 -0.00055 0.00000 0.00674 0.00657 -2.90918 D29 -3.01113 0.00108 0.00000 0.04123 0.04147 -2.96966 D30 1.13553 0.00089 0.00000 0.03413 0.03436 1.16989 D31 -0.92358 0.00099 0.00000 0.03615 0.03639 -0.88719 D32 -0.99049 -0.00028 0.00000 0.01532 0.01526 -0.97522 D33 -3.12701 -0.00047 0.00000 0.00822 0.00816 -3.11886 D34 1.09706 -0.00037 0.00000 0.01024 0.01019 1.10725 D35 2.96352 -0.00013 0.00000 -0.01459 -0.01459 2.94892 D36 -1.24324 -0.00012 0.00000 -0.01366 -0.01366 -1.25690 D37 0.86405 -0.00012 0.00000 -0.01394 -0.01394 0.85010 D38 -1.18270 0.00005 0.00000 -0.00615 -0.00615 -1.18885 D39 0.89373 0.00007 0.00000 -0.00521 -0.00521 0.88852 D40 3.00101 0.00007 0.00000 -0.00550 -0.00550 2.99552 D41 0.89370 -0.00003 0.00000 -0.00815 -0.00815 0.88555 D42 2.97013 -0.00002 0.00000 -0.00722 -0.00722 2.96291 D43 -1.20577 -0.00001 0.00000 -0.00750 -0.00750 -1.21328 D44 -3.12692 0.00030 0.00000 0.00556 0.00557 -3.12136 D45 -1.03121 0.00026 0.00000 0.00395 0.00395 -1.02726 D46 1.06022 0.00029 0.00000 0.00374 0.00375 1.06396 D47 0.98214 -0.00024 0.00000 -0.00074 -0.00074 0.98139 D48 3.07785 -0.00028 0.00000 -0.00235 -0.00236 3.07549 D49 -1.11391 -0.00025 0.00000 -0.00256 -0.00256 -1.11647 D50 -1.09070 0.00001 0.00000 0.00171 0.00171 -1.08899 D51 1.00501 -0.00003 0.00000 0.00010 0.00010 1.00511 D52 3.09644 0.00001 0.00000 -0.00011 -0.00011 3.09633 D53 1.27581 -0.00018 0.00000 0.00163 0.00163 1.27744 D54 -1.84717 -0.00018 0.00000 0.00065 0.00065 -1.84651 D55 -2.87053 0.00019 0.00000 -0.00075 -0.00075 -2.87127 D56 0.28968 0.00018 0.00000 -0.00172 -0.00172 0.28796 D57 -0.78908 0.00002 0.00000 -0.00040 -0.00040 -0.78948 D58 2.37112 0.00001 0.00000 -0.00137 -0.00138 2.36975 D59 -3.12180 0.00000 0.00000 -0.00125 -0.00125 -3.12305 D60 0.02440 0.00001 0.00000 -0.00166 -0.00166 0.02274 D61 0.00209 0.00000 0.00000 -0.00032 -0.00032 0.00177 D62 -3.13490 0.00001 0.00000 -0.00073 -0.00073 -3.13563 D63 3.12122 0.00001 0.00000 0.00096 0.00096 3.12218 D64 -0.02305 0.00000 0.00000 0.00081 0.00081 -0.02224 D65 -0.00238 0.00000 0.00000 0.00002 0.00002 -0.00236 D66 3.13654 0.00000 0.00000 -0.00013 -0.00013 3.13641 D67 -0.00047 0.00000 0.00000 0.00051 0.00051 0.00004 D68 -3.13942 0.00000 0.00000 0.00019 0.00019 -3.13924 D69 3.13658 -0.00001 0.00000 0.00091 0.00091 3.13749 D70 -0.00237 -0.00001 0.00000 0.00059 0.00059 -0.00178 D71 -0.00095 0.00000 0.00000 -0.00039 -0.00039 -0.00134 D72 -3.14056 0.00000 0.00000 -0.00025 -0.00025 -3.14082 D73 3.13800 0.00000 0.00000 -0.00007 -0.00007 3.13794 D74 -0.00161 0.00000 0.00000 0.00007 0.00007 -0.00154 D75 0.00066 0.00000 0.00000 0.00010 0.00010 0.00076 D76 -3.13910 0.00000 0.00000 0.00015 0.00015 -3.13895 D77 3.14028 0.00000 0.00000 -0.00004 -0.00004 3.14024 D78 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D79 0.00105 0.00000 0.00000 0.00009 0.00009 0.00114 D80 -3.13790 0.00001 0.00000 0.00023 0.00023 -3.13766 D81 3.14081 0.00000 0.00000 0.00003 0.00003 3.14085 D82 0.00186 0.00000 0.00000 0.00018 0.00018 0.00205 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.250504 0.001800 NO RMS Displacement 0.046955 0.001200 NO Predicted change in Energy=-3.082634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631507 0.201085 0.692192 2 6 0 0.700296 0.089303 0.751985 3 6 0 1.572349 0.132043 1.992546 4 1 0 2.592050 0.373334 1.652877 5 6 0 1.645487 -1.257729 2.672424 6 1 0 1.974839 -2.027332 1.962841 7 1 0 2.347819 -1.255689 3.514271 8 1 0 0.662813 -1.563744 3.048903 9 14 0 1.206928 1.545840 3.243006 10 6 0 -0.379291 1.265442 4.246180 11 1 0 -0.443145 1.984713 5.071590 12 1 0 -1.272425 1.402547 3.626372 13 1 0 -0.429620 0.259492 4.678499 14 6 0 1.094827 3.198818 2.326504 15 1 0 0.906974 4.021847 3.026038 16 1 0 2.021449 3.428611 1.787322 17 1 0 0.283187 3.183867 1.591116 18 6 0 2.677827 1.605317 4.442557 19 6 0 3.922354 2.117530 4.027360 20 6 0 5.023200 2.151231 4.884008 21 6 0 4.906285 1.669182 6.189235 22 6 0 3.684563 1.157483 6.627757 23 6 0 2.587854 1.128488 5.763187 24 1 0 1.645616 0.728032 6.130430 25 1 0 3.584216 0.782345 7.643401 26 1 0 5.761384 1.694321 6.860017 27 1 0 5.970654 2.554865 4.535091 28 1 0 4.038711 2.503051 3.015891 29 6 0 -1.445524 0.093203 -0.566639 30 1 0 -2.163457 -0.736723 -0.509771 31 1 0 -2.034605 1.003626 -0.743427 32 1 0 -0.808394 -0.072081 -1.442476 33 1 0 -1.198291 0.365475 1.609250 34 1 0 1.228453 -0.087164 -0.189125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337822 0.000000 3 C 2.559818 1.517002 0.000000 4 H 3.368072 2.114477 1.101539 0.000000 5 C 3.351739 2.529025 1.548886 2.143787 0.000000 6 H 3.656970 2.751504 2.196766 2.498044 1.097393 7 H 4.354619 3.486196 2.200637 2.485589 1.096349 8 H 3.216205 2.830159 2.195185 3.069709 1.095914 9 Si 3.419776 2.929737 1.922499 2.412849 2.894459 10 C 3.718509 3.841641 3.189413 4.043507 3.597613 11 H 4.732435 4.853764 4.120087 4.847324 4.542225 12 H 3.234764 3.725363 3.517997 4.459611 4.062178 13 H 3.991843 4.089398 3.352382 4.277597 3.260730 14 C 3.825913 3.507684 3.121644 3.267845 4.503742 15 H 4.734130 4.547409 4.079387 4.246963 5.342692 16 H 4.319075 3.737425 3.333342 3.111010 4.783988 17 H 3.246801 3.233333 3.337171 3.637824 4.769996 18 C 5.195074 4.453004 3.065154 3.050812 3.520813 19 C 5.961020 5.022295 3.688516 3.232661 4.290961 20 C 7.304116 6.325556 4.934171 4.417196 5.284038 21 C 7.939769 7.053371 5.575852 5.254850 5.618503 22 C 7.400952 6.676193 5.195975 5.153436 5.063175 23 C 6.077776 5.454808 4.030122 4.179106 4.016827 24 H 5.919239 5.498115 4.181226 4.590210 3.987612 25 H 8.150429 7.502594 6.033462 6.085890 5.712371 26 H 9.007823 8.093129 6.609160 6.237306 6.571997 27 H 7.993540 6.940285 5.628471 4.947848 6.059082 28 H 5.701716 4.700687 3.570974 2.913130 4.470901 29 C 1.502970 2.518597 3.957082 4.615922 4.676633 30 H 2.161265 3.236577 4.579584 5.340798 4.990577 31 H 2.161887 3.248373 4.610349 5.248379 5.506799 32 H 2.159331 2.667930 4.184373 4.619808 4.935554 33 H 1.090534 2.101382 2.806751 3.790600 3.442702 34 H 2.078282 1.093517 2.219461 2.337612 3.119712 6 7 8 9 10 6 H 0.000000 7 H 1.772423 0.000000 8 H 1.765179 1.775024 0.000000 9 Si 3.872476 3.037068 3.162791 0.000000 10 C 4.647357 3.785356 3.244033 1.897650 0.000000 11 H 5.622053 4.551366 4.231543 2.501814 1.096691 12 H 5.007607 4.492767 3.588523 2.512905 1.095741 13 H 4.287865 3.371256 2.678280 2.528561 1.096069 14 C 5.312186 4.777386 4.836371 1.893378 3.097761 15 H 6.234043 5.492430 5.590971 2.503529 3.277346 16 H 5.458965 5.003154 5.325513 2.515410 4.060645 17 H 5.491490 5.260313 4.980870 2.503033 3.341946 18 C 4.454135 3.025884 4.005683 1.898947 3.082215 19 C 5.023438 3.757796 5.013358 2.883675 4.390682 20 C 5.940211 4.543231 6.015116 4.198013 5.511656 21 C 6.334035 4.717632 6.190359 4.730827 5.645864 22 C 5.901495 4.159817 5.417033 4.212604 4.711525 23 C 4.977712 3.286266 4.280331 2.903869 3.335269 24 H 5.006917 3.357458 3.964082 3.032898 2.817703 25 H 6.538589 4.767806 5.928587 5.059437 5.242507 26 H 7.222946 5.616850 7.150874 5.817893 6.687598 27 H 6.601480 5.356056 6.880761 5.037926 6.485976 28 H 5.088502 4.151581 5.285508 2.997804 4.750161 29 C 4.753297 5.732608 4.501412 4.864058 5.066975 30 H 4.990489 6.067442 4.619083 5.536508 5.459944 31 H 5.708435 6.514456 5.314999 5.166545 5.263535 32 H 4.813063 5.994327 4.956005 5.350975 5.859514 33 H 3.989900 4.339605 3.042728 3.138072 2.904153 34 H 2.992040 4.041482 3.603479 3.800880 4.907782 11 12 13 14 15 11 H 0.000000 12 H 1.765015 0.000000 13 H 1.769489 1.767446 0.000000 14 C 3.372670 3.243474 4.061459 0.000000 15 H 3.187008 3.459900 4.321160 1.096364 0.000000 16 H 4.352641 4.282131 4.940644 1.096426 1.768728 17 H 3.752230 3.120143 4.311844 1.095344 1.774915 18 C 3.206258 4.038782 3.394575 3.085905 3.313919 19 C 4.490617 5.259061 4.776606 3.472320 3.704266 20 C 5.472097 6.463518 5.775306 4.803164 4.888207 21 C 5.474038 6.694462 5.722013 5.638057 5.615633 22 C 4.488200 5.800008 4.640312 5.419830 5.375124 23 C 3.224653 4.420729 3.322176 4.280910 4.323062 24 H 2.657689 3.903874 2.575701 4.569245 4.586071 25 H 4.927427 6.333098 5.017460 6.348684 6.243560 26 H 6.463666 7.747003 6.719099 6.677800 6.609241 27 H 6.461403 7.390250 6.800942 5.391310 5.483623 28 H 4.957984 5.458201 5.269137 3.102547 3.480606 29 C 6.030937 4.396099 5.345202 4.946565 5.820294 30 H 6.443391 4.741107 5.560286 5.843744 6.676337 31 H 6.108167 4.453673 5.703244 4.902723 5.654327 32 H 6.840823 5.299346 6.141640 5.340996 6.298440 33 H 3.896149 2.269316 3.165813 3.714926 4.450673 34 H 5.895935 4.799130 5.153944 4.140522 5.227293 16 17 18 19 20 16 H 0.000000 17 H 1.766338 0.000000 18 C 3.287173 4.044359 0.000000 19 C 3.217165 4.507317 1.408403 0.000000 20 C 4.497964 5.863208 2.448199 1.395293 0.000000 21 C 5.549298 6.694028 2.832135 2.417196 1.396301 22 C 5.599445 6.406508 2.447279 2.782139 2.412498 23 C 4.628054 5.190593 1.406956 2.402538 2.783858 24 H 5.128057 5.337856 2.164256 3.396637 3.871322 25 H 6.613519 7.300292 3.426985 3.869471 3.399819 26 H 6.536598 7.745367 3.919230 3.403686 2.158308 27 H 4.889774 6.435054 3.428253 2.155130 1.087351 28 H 2.536807 4.073998 2.166404 1.088685 2.140761 29 C 5.355930 4.146872 6.661873 7.349616 8.705713 30 H 6.335620 5.076496 7.310864 8.109835 9.438282 31 H 5.360673 3.946606 7.033027 7.712753 9.099321 32 H 5.540257 4.582076 7.042798 7.556023 8.886788 33 H 4.447610 3.184092 4.958742 5.927728 7.253958 34 H 4.110458 3.842191 5.139811 5.467772 6.719167 21 22 23 24 25 21 C 0.000000 22 C 1.395257 0.000000 23 C 2.418468 1.396815 0.000000 24 H 3.394287 2.142211 1.087679 0.000000 25 H 2.156141 1.087350 2.155865 2.459716 0.000000 26 H 1.087095 2.157620 3.405069 4.290170 2.487056 27 H 2.157199 3.399727 3.871189 4.958667 4.300989 28 H 3.393838 3.870601 3.397358 4.310214 4.957947 29 C 9.405904 8.899990 7.576718 7.403303 9.652874 30 H 10.032264 9.419748 8.087272 7.794024 10.090467 31 H 9.832636 9.330965 7.982403 7.801915 10.097475 32 H 9.691881 9.318108 8.055895 8.000703 10.128091 33 H 7.742206 7.046626 5.672061 5.353533 7.710845 34 H 7.569325 7.351973 6.225416 6.385558 8.225213 26 27 28 29 30 26 H 0.000000 27 H 2.487893 0.000000 28 H 4.289400 2.458263 0.000000 29 C 10.471787 9.332049 6.979880 0.000000 30 H 11.091747 10.121707 7.835388 1.098835 0.000000 31 H 10.911776 9.713561 7.298350 1.098698 1.760685 32 H 10.733757 9.412101 7.071263 1.095601 1.774227 33 H 8.818926 8.046598 5.828727 2.206751 2.576167 34 H 8.568055 7.196319 4.987875 2.706511 3.468399 31 32 33 34 31 H 0.000000 32 H 1.774656 0.000000 33 H 2.577159 3.107492 0.000000 34 H 3.484913 2.391623 3.054197 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2769456 0.3016153 0.2989682 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1765575345 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004373 0.020376 -0.002255 Rot= 0.999998 -0.001492 -0.000474 -0.000848 Ang= -0.20 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938581023 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210635 -0.000840872 -0.000049707 2 6 0.000142582 0.001084306 0.000040196 3 6 0.000005559 0.000455835 -0.000248326 4 1 0.000216135 -0.000827529 0.000039148 5 6 -0.000003787 0.000124567 -0.000052581 6 1 -0.000004280 0.000006963 -0.000002311 7 1 -0.000014690 0.000008415 0.000006077 8 1 -0.000051880 0.000070030 0.000006375 9 14 -0.000124268 -0.000039737 0.000055206 10 6 0.000063085 0.000064975 -0.000169772 11 1 0.000026219 -0.000002211 0.000006390 12 1 -0.000008840 -0.000062088 -0.000006392 13 1 -0.000037071 -0.000014309 0.000027799 14 6 0.000030112 -0.000102676 0.000082934 15 1 0.000003270 0.000005911 -0.000038968 16 1 0.000002357 0.000026866 -0.000021860 17 1 -0.000042519 -0.000003534 -0.000021873 18 6 -0.000010677 -0.000004244 0.000011085 19 6 0.000008203 -0.000017806 0.000005398 20 6 -0.000002723 -0.000027998 -0.000029693 21 6 -0.000035015 0.000006431 0.000039750 22 6 0.000023067 0.000005203 -0.000004160 23 6 0.000015242 0.000035229 0.000020982 24 1 -0.000010683 0.000000065 -0.000012047 25 1 -0.000011549 -0.000004627 -0.000002904 26 1 -0.000000060 0.000004138 0.000002750 27 1 -0.000002385 -0.000007694 0.000004055 28 1 0.000019651 0.000017922 0.000007821 29 6 0.000018362 0.000007238 0.000019635 30 1 -0.000000229 0.000007842 -0.000017209 31 1 -0.000036574 0.000014518 -0.000010732 32 1 -0.000018349 0.000014321 0.000014363 33 1 -0.000017335 0.000015496 0.000177153 34 1 0.000069704 -0.000020947 0.000121415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084306 RMS 0.000175244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634230 RMS 0.000100004 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 41 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.81D-04 DEPred=-3.08D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.0625D+00 7.0128D-01 Trust test= 9.10D-01 RLast= 2.34D-01 DXMaxT set to 7.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00123 0.00165 0.00252 0.00267 Eigenvalues --- 0.00328 0.00861 0.01222 0.01936 0.02024 Eigenvalues --- 0.02095 0.02135 0.02157 0.02420 0.02501 Eigenvalues --- 0.02559 0.02644 0.02738 0.02869 0.03131 Eigenvalues --- 0.03234 0.03537 0.03628 0.04199 0.04252 Eigenvalues --- 0.05039 0.05146 0.05334 0.05392 0.05429 Eigenvalues --- 0.07004 0.07139 0.08417 0.08595 0.11630 Eigenvalues --- 0.11717 0.12223 0.12536 0.12735 0.12886 Eigenvalues --- 0.13596 0.14110 0.14215 0.14370 0.14757 Eigenvalues --- 0.14833 0.15094 0.15710 0.15982 0.16006 Eigenvalues --- 0.16021 0.16049 0.16224 0.16543 0.16794 Eigenvalues --- 0.17275 0.18221 0.18718 0.19300 0.19599 Eigenvalues --- 0.19821 0.21000 0.21894 0.22083 0.23410 Eigenvalues --- 0.28298 0.31922 0.32133 0.33444 0.33693 Eigenvalues --- 0.33816 0.33819 0.33912 0.33943 0.34000 Eigenvalues --- 0.34058 0.34076 0.34200 0.34329 0.34418 Eigenvalues --- 0.34674 0.34975 0.35080 0.35123 0.35130 Eigenvalues --- 0.35165 0.35185 0.35666 0.36633 0.41455 Eigenvalues --- 0.41539 0.45481 0.45779 0.46740 0.59723 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.74498457D-06 EMin= 7.80831774D-04 Quartic linear search produced a step of -0.04408. Iteration 1 RMS(Cart)= 0.01146059 RMS(Int)= 0.00003433 Iteration 2 RMS(Cart)= 0.00005762 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52812 0.00020 0.00005 0.00028 0.00033 2.52845 R2 2.84020 0.00001 0.00000 -0.00009 -0.00009 2.84011 R3 2.06081 0.00016 0.00003 0.00027 0.00030 2.06111 R4 2.86672 -0.00022 0.00002 -0.00044 -0.00042 2.86630 R5 2.06645 -0.00007 -0.00004 -0.00010 -0.00014 2.06631 R6 2.08161 0.00001 -0.00004 -0.00001 -0.00004 2.08156 R7 2.92697 -0.00021 -0.00011 -0.00077 -0.00089 2.92609 R8 3.63300 -0.00010 0.00004 0.00023 0.00027 3.63327 R9 2.07377 0.00000 -0.00001 0.00002 0.00001 2.07378 R10 2.07180 -0.00001 -0.00001 -0.00004 -0.00004 2.07176 R11 2.07098 0.00003 0.00001 0.00009 0.00010 2.07107 R12 3.58604 -0.00011 -0.00007 -0.00043 -0.00050 3.58554 R13 3.57797 -0.00007 -0.00002 -0.00026 -0.00028 3.57768 R14 3.58849 0.00002 -0.00001 0.00007 0.00006 3.58855 R15 2.07244 0.00000 0.00000 0.00003 0.00003 2.07247 R16 2.07065 0.00000 -0.00001 -0.00017 -0.00018 2.07047 R17 2.07127 0.00003 0.00001 0.00005 0.00005 2.07132 R18 2.07183 -0.00002 0.00000 -0.00007 -0.00007 2.07175 R19 2.07195 0.00002 0.00000 0.00006 0.00007 2.07201 R20 2.06990 0.00005 0.00002 0.00011 0.00013 2.07003 R21 2.66150 0.00001 0.00000 0.00006 0.00006 2.66156 R22 2.65876 0.00000 0.00000 -0.00005 -0.00005 2.65872 R23 2.63672 0.00000 0.00000 -0.00004 -0.00004 2.63668 R24 2.05732 0.00000 0.00000 0.00011 0.00011 2.05743 R25 2.63863 0.00002 0.00000 0.00007 0.00008 2.63870 R26 2.05480 -0.00001 0.00000 -0.00003 -0.00003 2.05477 R27 2.63665 -0.00004 0.00000 -0.00012 -0.00012 2.63654 R28 2.05431 0.00000 0.00000 0.00001 0.00001 2.05432 R29 2.63960 -0.00002 0.00000 0.00000 0.00000 2.63960 R30 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05479 R31 2.05542 0.00000 0.00000 -0.00005 -0.00004 2.05537 R32 2.07650 -0.00001 0.00001 0.00004 0.00005 2.07654 R33 2.07624 0.00003 0.00001 0.00002 0.00003 2.07627 R34 2.07039 -0.00003 0.00000 -0.00006 -0.00006 2.07033 A1 2.17804 0.00014 0.00000 0.00056 0.00056 2.17860 A2 2.08564 -0.00015 -0.00002 -0.00083 -0.00085 2.08479 A3 2.01935 0.00001 0.00001 0.00027 0.00028 2.01963 A4 2.22240 -0.00024 -0.00014 -0.00006 -0.00018 2.22222 A5 2.04411 0.00023 0.00003 0.00082 0.00087 2.04498 A6 2.01606 0.00000 0.00013 -0.00081 -0.00066 2.01540 A7 1.86100 0.00016 0.00012 0.00191 0.00209 1.86309 A8 1.93995 0.00000 0.00083 -0.00058 0.00025 1.94019 A9 2.03014 -0.00020 -0.00121 -0.00166 -0.00286 2.02728 A10 1.86313 -0.00028 0.00166 -0.00048 0.00118 1.86431 A11 1.78793 0.00029 -0.00147 0.00242 0.00096 1.78889 A12 1.96418 0.00005 0.00011 -0.00102 -0.00093 1.96325 A13 1.93864 0.00001 0.00001 0.00037 0.00038 1.93902 A14 1.94511 0.00001 -0.00001 0.00018 0.00017 1.94528 A15 1.93799 -0.00011 0.00001 -0.00080 -0.00078 1.93721 A16 1.88131 0.00001 0.00005 0.00022 0.00027 1.88158 A17 1.87068 0.00005 0.00000 0.00021 0.00021 1.87089 A18 1.88720 0.00003 -0.00007 -0.00016 -0.00024 1.88696 A19 1.97585 -0.00005 -0.00006 0.00045 0.00039 1.97623 A20 1.91604 -0.00004 -0.00020 -0.00080 -0.00100 1.91505 A21 1.86155 0.00008 0.00020 0.00089 0.00109 1.86265 A22 1.91283 0.00002 -0.00009 -0.00032 -0.00042 1.91241 A23 1.89458 -0.00002 0.00010 -0.00041 -0.00031 1.89427 A24 1.90106 0.00002 0.00007 0.00023 0.00030 1.90136 A25 1.92798 -0.00003 -0.00002 -0.00071 -0.00073 1.92725 A26 1.94315 0.00002 -0.00013 0.00055 0.00042 1.94357 A27 1.96330 0.00005 0.00008 0.00040 0.00047 1.96377 A28 1.87152 0.00003 0.00004 0.00004 0.00009 1.87160 A29 1.87800 -0.00002 -0.00001 -0.00021 -0.00021 1.87779 A30 1.87603 -0.00005 0.00004 -0.00010 -0.00006 1.87598 A31 1.93550 0.00004 0.00005 0.00031 0.00036 1.93586 A32 1.95086 0.00004 0.00008 -0.00006 0.00002 1.95088 A33 1.93579 -0.00003 -0.00012 -0.00020 -0.00032 1.93547 A34 1.87679 -0.00003 -0.00001 -0.00011 -0.00013 1.87666 A35 1.88773 -0.00002 -0.00003 -0.00007 -0.00010 1.88763 A36 1.87437 -0.00001 0.00003 0.00012 0.00015 1.87453 A37 2.10555 0.00010 0.00002 0.00012 0.00013 2.10568 A38 2.13269 -0.00008 -0.00001 -0.00002 -0.00003 2.13265 A39 2.04482 -0.00002 0.00000 -0.00008 -0.00008 2.04474 A40 2.12347 -0.00002 0.00000 -0.00002 -0.00002 2.12345 A41 2.09107 0.00003 0.00001 0.00015 0.00016 2.09123 A42 2.06864 -0.00002 0.00000 -0.00013 -0.00014 2.06850 A43 2.09383 0.00002 0.00000 0.00005 0.00006 2.09389 A44 2.09372 -0.00001 0.00000 -0.00002 -0.00002 2.09371 A45 2.09563 -0.00001 0.00000 -0.00004 -0.00004 2.09559 A46 2.08716 0.00000 0.00000 -0.00005 -0.00005 2.08712 A47 2.09780 0.00000 0.00000 0.00001 0.00000 2.09781 A48 2.09822 0.00000 0.00000 0.00004 0.00004 2.09826 A49 2.09506 -0.00001 0.00000 -0.00001 -0.00001 2.09505 A50 2.09544 0.00002 0.00000 0.00009 0.00010 2.09554 A51 2.09269 -0.00001 0.00000 -0.00009 -0.00009 2.09260 A52 2.12203 0.00003 0.00000 0.00009 0.00010 2.12213 A53 2.09105 -0.00003 0.00000 -0.00011 -0.00011 2.09094 A54 2.07011 0.00000 0.00000 0.00001 0.00001 2.07012 A55 1.94414 0.00002 0.00003 0.00011 0.00014 1.94427 A56 1.94516 0.00002 -0.00001 0.00007 0.00007 1.94523 A57 1.94488 0.00001 0.00000 0.00011 0.00010 1.94498 A58 1.85863 -0.00002 -0.00001 -0.00020 -0.00021 1.85842 A59 1.88323 -0.00001 0.00000 -0.00010 -0.00010 1.88314 A60 1.88407 -0.00001 0.00000 -0.00001 -0.00001 1.88406 D1 -3.09478 0.00012 -0.00152 -0.00013 -0.00165 -3.09642 D2 0.00704 -0.00021 0.00133 -0.00189 -0.00056 0.00648 D3 0.02703 0.00013 -0.00180 -0.00050 -0.00230 0.02473 D4 3.12884 -0.00019 0.00105 -0.00226 -0.00121 3.12763 D5 2.08619 0.00000 -0.00031 -0.00398 -0.00429 2.08190 D6 -2.12388 -0.00001 -0.00032 -0.00411 -0.00443 -2.12830 D7 -0.01796 -0.00001 -0.00033 -0.00400 -0.00433 -0.02229 D8 -1.03629 -0.00001 -0.00005 -0.00360 -0.00365 -1.03994 D9 1.03683 -0.00002 -0.00005 -0.00374 -0.00379 1.03305 D10 -3.14043 -0.00002 -0.00006 -0.00363 -0.00369 3.13906 D11 -2.79252 -0.00063 0.00000 0.00000 0.00000 -2.79253 D12 1.46646 -0.00039 -0.00253 -0.00022 -0.00275 1.46372 D13 -0.81179 -0.00028 -0.00235 0.00338 0.00102 -0.81076 D14 0.38830 -0.00032 -0.00281 0.00171 -0.00110 0.38719 D15 -1.63590 -0.00008 -0.00534 0.00148 -0.00385 -1.63975 D16 2.36903 0.00004 -0.00516 0.00509 -0.00008 2.36896 D17 0.95063 0.00008 0.00086 -0.00078 0.00007 0.95070 D18 3.04873 0.00010 0.00093 -0.00013 0.00079 3.04952 D19 -1.12932 0.00008 0.00084 -0.00076 0.00007 -1.12925 D20 -1.07226 0.00005 -0.00076 -0.00248 -0.00323 -1.07549 D21 1.02584 0.00008 -0.00069 -0.00183 -0.00251 1.02333 D22 3.13098 0.00005 -0.00078 -0.00246 -0.00323 3.12775 D23 -3.02044 -0.00016 0.00000 -0.00458 -0.00458 -3.02502 D24 -0.92234 -0.00013 0.00007 -0.00393 -0.00386 -0.92620 D25 1.18280 -0.00016 -0.00002 -0.00456 -0.00458 1.17822 D26 1.29154 -0.00018 -0.00051 -0.00646 -0.00697 1.28457 D27 -0.85210 -0.00014 -0.00020 -0.00577 -0.00596 -0.85806 D28 -2.90918 -0.00018 -0.00029 -0.00612 -0.00640 -2.91558 D29 -2.96966 0.00010 -0.00183 -0.00336 -0.00519 -2.97485 D30 1.16989 0.00015 -0.00151 -0.00266 -0.00418 1.16571 D31 -0.88719 0.00010 -0.00160 -0.00301 -0.00463 -0.89182 D32 -0.97522 -0.00004 -0.00067 -0.00302 -0.00369 -0.97891 D33 -3.11886 0.00001 -0.00036 -0.00232 -0.00268 -3.12153 D34 1.10725 -0.00004 -0.00045 -0.00267 -0.00312 1.10412 D35 2.94892 0.00004 0.00064 0.00258 0.00322 2.95214 D36 -1.25690 0.00007 0.00060 0.00252 0.00312 -1.25377 D37 0.85010 0.00005 0.00061 0.00307 0.00368 0.85379 D38 -1.18885 -0.00004 0.00027 0.00162 0.00189 -1.18695 D39 0.88852 -0.00001 0.00023 0.00156 0.00179 0.89031 D40 2.99552 -0.00003 0.00024 0.00211 0.00236 2.99787 D41 0.88555 -0.00001 0.00036 0.00147 0.00183 0.88737 D42 2.96291 0.00001 0.00032 0.00141 0.00173 2.96464 D43 -1.21328 0.00000 0.00033 0.00196 0.00229 -1.21099 D44 -3.12136 -0.00006 -0.00025 -0.00002 -0.00026 -3.12162 D45 -1.02726 -0.00005 -0.00017 0.00001 -0.00016 -1.02743 D46 1.06396 -0.00005 -0.00017 0.00000 -0.00017 1.06379 D47 0.98139 0.00002 0.00003 0.00019 0.00022 0.98161 D48 3.07549 0.00004 0.00010 0.00021 0.00032 3.07581 D49 -1.11647 0.00004 0.00011 0.00020 0.00031 -1.11616 D50 -1.08899 0.00002 -0.00008 0.00074 0.00066 -1.08833 D51 1.00511 0.00003 0.00000 0.00076 0.00076 1.00586 D52 3.09633 0.00003 0.00000 0.00075 0.00075 3.09708 D53 1.27744 0.00000 -0.00007 -0.01321 -0.01328 1.26416 D54 -1.84651 -0.00001 -0.00003 -0.01482 -0.01485 -1.86137 D55 -2.87127 -0.00003 0.00003 -0.01239 -0.01235 -2.88363 D56 0.28796 -0.00004 0.00008 -0.01400 -0.01392 0.27403 D57 -0.78948 -0.00001 0.00002 -0.01288 -0.01286 -0.80235 D58 2.36975 -0.00001 0.00006 -0.01450 -0.01444 2.35531 D59 -3.12305 0.00000 0.00006 -0.00133 -0.00127 -3.12432 D60 0.02274 0.00000 0.00007 -0.00095 -0.00088 0.02186 D61 0.00177 0.00000 0.00001 0.00021 0.00022 0.00199 D62 -3.13563 0.00001 0.00003 0.00058 0.00061 -3.13501 D63 3.12218 0.00001 -0.00004 0.00162 0.00157 3.12375 D64 -0.02224 0.00001 -0.00004 0.00182 0.00178 -0.02046 D65 -0.00236 0.00000 0.00000 0.00005 0.00005 -0.00231 D66 3.13641 0.00000 0.00001 0.00025 0.00026 3.13667 D67 0.00004 -0.00001 -0.00002 -0.00047 -0.00049 -0.00045 D68 -3.13924 0.00000 -0.00001 -0.00007 -0.00008 -3.13932 D69 3.13749 -0.00001 -0.00004 -0.00084 -0.00088 3.13662 D70 -0.00178 0.00000 -0.00003 -0.00044 -0.00047 -0.00225 D71 -0.00134 0.00001 0.00002 0.00046 0.00047 -0.00087 D72 -3.14082 0.00001 0.00001 0.00039 0.00040 -3.14041 D73 3.13794 0.00000 0.00000 0.00006 0.00006 3.13800 D74 -0.00154 0.00000 0.00000 0.00000 -0.00001 -0.00155 D75 0.00076 -0.00001 0.00000 -0.00020 -0.00020 0.00056 D76 -3.13895 -0.00001 -0.00001 -0.00030 -0.00030 -3.13925 D77 3.14024 0.00000 0.00000 -0.00013 -0.00013 3.14011 D78 0.00053 0.00000 0.00000 -0.00023 -0.00023 0.00030 D79 0.00114 0.00000 0.00000 -0.00006 -0.00006 0.00108 D80 -3.13766 0.00000 -0.00001 -0.00026 -0.00027 -3.13793 D81 3.14085 0.00000 0.00000 0.00004 0.00004 3.14089 D82 0.00205 0.00000 -0.00001 -0.00016 -0.00016 0.00188 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.042829 0.001800 NO RMS Displacement 0.011457 0.001200 NO Predicted change in Energy=-4.489659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632515 0.199853 0.697225 2 6 0 0.700110 0.092161 0.749638 3 6 0 1.578249 0.134168 1.985651 4 1 0 2.596146 0.379620 1.643632 5 6 0 1.656379 -1.255834 2.663434 6 1 0 1.983006 -2.024583 1.951660 7 1 0 2.362350 -1.253891 3.502202 8 1 0 0.675581 -1.562668 3.044257 9 14 0 1.209472 1.544078 3.239727 10 6 0 -0.377825 1.260012 4.239659 11 1 0 -0.444259 1.979441 5.064748 12 1 0 -1.270256 1.395055 3.618554 13 1 0 -0.426911 0.254176 4.672459 14 6 0 1.096006 3.198373 2.326082 15 1 0 0.905994 4.020098 3.026505 16 1 0 2.022949 3.430529 1.788393 17 1 0 0.285148 3.183183 1.589735 18 6 0 2.677936 1.603587 4.442308 19 6 0 3.926834 2.104376 4.026193 20 6 0 5.025328 2.139071 4.885780 21 6 0 4.901521 1.670140 6.195187 22 6 0 3.675437 1.169986 6.634656 23 6 0 2.581203 1.139599 5.767003 24 1 0 1.635511 0.748081 6.134937 25 1 0 3.569655 0.804827 7.653377 26 1 0 5.754719 1.696470 6.868349 27 1 0 5.976277 2.533626 4.536030 28 1 0 4.048592 2.480387 3.011719 29 6 0 -1.453360 0.095106 -0.557372 30 1 0 -2.165373 -0.740041 -0.502075 31 1 0 -2.049779 1.002625 -0.724306 32 1 0 -0.820543 -0.059771 -1.438183 33 1 0 -1.194417 0.357648 1.618625 34 1 0 1.224710 -0.078864 -0.194377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337996 0.000000 3 C 2.559655 1.516780 0.000000 4 H 3.369311 2.115848 1.101517 0.000000 5 C 3.350230 2.528667 1.548418 2.144264 0.000000 6 H 3.655499 2.751597 2.196631 2.500203 1.097398 7 H 4.353215 3.485901 2.200329 2.485418 1.096326 8 H 3.213434 2.829195 2.194245 3.069659 1.095965 9 Si 3.415285 2.927124 1.922641 2.413782 2.893327 10 C 3.706432 3.834849 3.189718 4.044620 3.598882 11 H 4.719919 4.846812 4.120244 4.848456 4.543786 12 H 3.220153 3.716256 3.517129 4.458755 4.062593 13 H 3.980918 4.084722 3.354700 4.281169 3.264416 14 C 3.825190 3.505776 3.120546 3.265199 4.501976 15 H 4.731472 4.544800 4.078696 4.245236 5.341381 16 H 4.321967 3.738130 3.332066 3.107660 4.781429 17 H 3.246372 3.229918 3.335469 3.633673 4.768435 18 C 5.191840 4.453315 3.066540 3.055711 3.519127 19 C 5.957927 5.019619 3.682579 3.228330 4.278211 20 C 7.301764 6.324953 4.930796 4.416800 5.273900 21 C 7.938191 7.056619 5.578848 5.262780 5.618322 22 C 7.399506 6.681895 5.204264 5.167192 5.072652 23 C 6.075669 5.459816 4.039237 4.192849 4.028094 24 H 5.917196 5.505148 4.194847 4.607646 4.008421 25 H 8.149373 7.510246 6.044717 6.102914 5.727694 26 H 9.006630 8.097006 6.612445 6.245667 6.572199 27 H 7.991186 6.937972 5.621787 4.942772 6.043851 28 H 5.698287 4.693929 3.558111 2.897323 4.450093 29 C 1.502921 2.519070 3.957163 4.617777 4.676441 30 H 2.161337 3.235790 4.579053 5.341326 4.989217 31 H 2.161905 3.250130 4.610930 5.251656 5.505727 32 H 2.159335 2.668713 4.185027 4.622165 4.938519 33 H 1.090693 2.101156 2.805767 3.790709 3.438312 34 H 2.078923 1.093443 2.218760 2.338658 3.120686 6 7 8 9 10 6 H 0.000000 7 H 1.772583 0.000000 8 H 1.765360 1.774894 0.000000 9 Si 3.872055 3.037540 3.158341 0.000000 10 C 4.647260 3.791057 3.241322 1.897385 0.000000 11 H 5.622734 4.557745 4.228825 2.501014 1.096706 12 H 5.005615 4.497364 3.586674 2.512921 1.095647 13 H 4.289894 3.379904 2.677210 2.528699 1.096098 14 C 5.310954 4.775934 4.833224 1.893229 3.096966 15 H 6.233251 5.492014 5.587547 2.503645 3.276890 16 H 5.457701 4.999612 5.322087 2.515315 4.059995 17 H 5.489493 5.259270 4.979074 2.502701 3.340691 18 C 4.455320 3.024660 3.998642 1.898981 3.081685 19 C 5.013029 3.741675 4.998206 2.883837 4.391880 20 C 5.933027 4.529672 6.001199 4.198126 5.512194 21 C 6.338472 4.716939 6.183686 4.730947 5.644802 22 C 5.916084 4.172726 5.418256 4.212656 4.708827 23 C 4.992668 3.302426 4.283338 2.903855 3.332135 24 H 5.030728 3.386367 3.976598 3.032715 2.812059 25 H 6.559924 4.788336 5.935039 5.059373 5.238632 26 H 7.228132 5.616382 7.144460 5.818023 6.686449 27 H 6.588054 5.336155 6.863119 5.038059 6.487260 28 H 5.068050 4.126598 5.265411 2.998210 4.752927 29 C 4.753622 5.732327 4.500259 4.858822 5.052255 30 H 4.987977 6.066181 4.617814 5.532438 5.447897 31 H 5.708602 6.513226 5.311345 5.160373 5.244294 32 H 4.817822 5.997010 4.958766 5.345665 5.846000 33 H 3.985217 4.335379 3.035940 3.132773 2.889792 34 H 2.994380 4.042228 3.604438 3.798321 4.901161 11 12 13 14 15 11 H 0.000000 12 H 1.765009 0.000000 13 H 1.769387 1.767357 0.000000 14 C 3.370239 3.243707 4.061165 0.000000 15 H 3.184635 3.460844 4.320645 1.096325 0.000000 16 H 4.350549 4.282271 4.940533 1.096462 1.768644 17 H 3.749233 3.119742 4.311530 1.095413 1.774876 18 C 3.205745 4.038599 3.393222 3.086140 3.314182 19 C 4.494515 5.261089 4.774516 3.478620 3.714140 20 C 5.474842 6.464813 5.772803 4.807676 4.895312 21 C 5.472744 6.693694 5.719776 5.638033 5.614898 22 C 4.482379 5.797190 4.638770 5.415868 5.367653 23 C 3.217439 4.417559 3.321257 4.276014 4.314386 24 H 2.643292 3.897979 2.576115 4.560962 4.571721 25 H 4.918559 6.328737 5.016137 6.342561 6.232255 26 H 6.462227 7.746115 6.716748 6.677688 6.608263 27 H 6.466062 7.392588 6.798186 5.398408 5.495092 28 H 4.965037 5.462265 5.267276 3.115023 3.499550 29 C 6.014751 4.377414 5.331982 4.944071 5.815177 30 H 6.430190 4.726464 5.548561 5.843473 6.674062 31 H 6.086461 4.429683 5.684976 4.901239 5.648922 32 H 6.825547 5.281037 6.131351 5.334637 6.289650 33 H 3.881844 2.254258 3.150503 3.717022 4.450550 34 H 5.889013 4.789127 5.150230 4.136371 5.222753 16 17 18 19 20 16 H 0.000000 17 H 1.766522 0.000000 18 C 3.287855 4.044469 0.000000 19 C 3.223539 4.512431 1.408435 0.000000 20 C 4.502882 5.867146 2.448196 1.395272 0.000000 21 C 5.550223 6.694056 2.832198 2.417253 1.396342 22 C 5.597055 6.402987 2.447326 2.782151 2.412446 23 C 4.624861 5.186296 1.406932 2.402486 2.783747 24 H 5.122311 5.330296 2.164147 3.396542 3.871189 25 H 6.609436 7.294677 3.426973 3.869479 3.399821 26 H 6.537509 7.745340 3.919298 3.403734 2.158353 27 H 4.897218 6.441392 3.428238 2.155088 1.087338 28 H 2.550005 4.084051 2.166578 1.088745 2.140704 29 C 5.358393 4.143512 6.658822 7.347974 8.705119 30 H 6.338923 5.076653 7.307336 8.106227 9.435277 31 H 5.366143 3.944807 7.028965 7.713689 9.100644 32 H 5.538812 4.572482 7.041753 7.555166 8.888286 33 H 4.452287 3.189607 4.951834 5.922386 7.247965 34 H 4.109063 3.834942 5.142116 5.466372 6.721007 21 22 23 24 25 21 C 0.000000 22 C 1.395194 0.000000 23 C 2.418407 1.396815 0.000000 24 H 3.394207 2.142200 1.087655 0.000000 25 H 2.156142 1.087347 2.155810 2.459633 0.000000 26 H 1.087101 2.157594 3.405037 4.290129 2.487127 27 H 2.157200 3.399649 3.871064 4.958520 4.300980 28 H 3.393885 3.870667 3.397430 4.310259 4.958010 29 C 9.405439 8.898605 7.574059 7.399628 9.651465 30 H 10.030119 9.417866 8.084824 7.791737 10.089032 31 H 9.830846 9.325258 7.975077 7.790723 10.089734 32 H 9.695512 9.321849 8.057610 8.002311 10.133007 33 H 7.734857 7.038177 5.663549 5.343969 7.701596 34 H 7.576575 7.362159 6.234002 6.396312 8.238138 26 27 28 29 30 26 H 0.000000 27 H 2.487898 0.000000 28 H 4.289404 2.458114 0.000000 29 C 10.471967 9.332128 6.978499 0.000000 30 H 11.089978 10.118590 7.831428 1.098859 0.000000 31 H 10.910547 9.717648 7.302862 1.098715 1.760578 32 H 10.738572 9.413484 7.068416 1.095570 1.774157 33 H 8.811500 8.041454 5.825450 2.207021 2.577799 34 H 8.576415 7.195780 4.980274 2.708152 3.467635 31 32 33 34 31 H 0.000000 32 H 1.774635 0.000000 33 H 2.576231 3.107748 0.000000 34 H 3.488943 2.393841 3.054455 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2791480 0.3016246 0.2990952 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3291305598 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001828 -0.001051 -0.000826 Rot= 1.000000 0.000136 0.000181 0.000165 Ang= 0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938585307 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077402 -0.000898574 0.000110387 2 6 0.000162325 0.001143011 -0.000165490 3 6 -0.000232418 0.000659543 0.000127293 4 1 0.000151283 -0.000879410 -0.000082854 5 6 -0.000028078 -0.000029326 0.000020016 6 1 -0.000001499 -0.000003026 0.000006106 7 1 0.000005200 0.000001183 0.000003523 8 1 -0.000007594 -0.000002753 -0.000002995 9 14 0.000012550 -0.000014164 0.000003939 10 6 0.000040079 0.000025912 -0.000037467 11 1 -0.000003446 -0.000002232 0.000009862 12 1 -0.000018463 -0.000007830 0.000003576 13 1 -0.000014586 -0.000007775 0.000014100 14 6 0.000018492 -0.000036634 0.000019095 15 1 -0.000000972 0.000018009 -0.000013230 16 1 0.000000835 0.000011573 -0.000000757 17 1 -0.000006605 0.000009879 -0.000007873 18 6 -0.000011819 0.000009385 0.000018596 19 6 0.000011628 0.000000483 -0.000019213 20 6 -0.000011131 0.000005407 -0.000009058 21 6 -0.000007541 0.000003872 0.000010817 22 6 0.000001436 -0.000004579 0.000008878 23 6 0.000004152 -0.000000880 -0.000000304 24 1 -0.000005132 -0.000003088 -0.000003194 25 1 -0.000005370 0.000001396 0.000001567 26 1 0.000000182 -0.000002662 -0.000004731 27 1 0.000006154 -0.000003939 0.000001055 28 1 0.000005726 -0.000003021 0.000007554 29 6 0.000001911 -0.000033875 0.000003399 30 1 0.000001069 0.000007304 -0.000005241 31 1 0.000003598 0.000014545 0.000004107 32 1 0.000004038 -0.000000731 0.000000898 33 1 0.000012309 0.000006783 -0.000025638 34 1 -0.000010911 0.000016216 0.000003278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143011 RMS 0.000185476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708801 RMS 0.000085917 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 41 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.28D-06 DEPred=-4.49D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 1.1794D+00 1.2189D-01 Trust test= 9.54D-01 RLast= 4.06D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00080 0.00124 0.00167 0.00254 0.00268 Eigenvalues --- 0.00331 0.00861 0.01222 0.01939 0.02024 Eigenvalues --- 0.02093 0.02135 0.02157 0.02414 0.02500 Eigenvalues --- 0.02542 0.02645 0.02737 0.02877 0.03112 Eigenvalues --- 0.03256 0.03508 0.03600 0.04184 0.04222 Eigenvalues --- 0.05040 0.05109 0.05320 0.05397 0.05429 Eigenvalues --- 0.07007 0.07138 0.08417 0.08605 0.11617 Eigenvalues --- 0.11757 0.12271 0.12601 0.12722 0.12920 Eigenvalues --- 0.13696 0.14091 0.14229 0.14378 0.14758 Eigenvalues --- 0.14862 0.15093 0.15710 0.15981 0.16004 Eigenvalues --- 0.16021 0.16048 0.16203 0.16560 0.16804 Eigenvalues --- 0.17263 0.18173 0.18743 0.19304 0.19599 Eigenvalues --- 0.19832 0.21091 0.21882 0.22080 0.23411 Eigenvalues --- 0.28357 0.31913 0.32134 0.33439 0.33681 Eigenvalues --- 0.33815 0.33819 0.33918 0.33940 0.33994 Eigenvalues --- 0.34043 0.34082 0.34194 0.34333 0.34416 Eigenvalues --- 0.34674 0.34957 0.35077 0.35124 0.35129 Eigenvalues --- 0.35166 0.35177 0.35720 0.36696 0.41454 Eigenvalues --- 0.41539 0.45479 0.45783 0.46739 0.59774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.99718603D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95581 0.04419 Iteration 1 RMS(Cart)= 0.00167968 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52845 -0.00002 -0.00001 0.00000 -0.00002 2.52843 R2 2.84011 -0.00001 0.00000 -0.00002 -0.00002 2.84009 R3 2.06111 -0.00003 -0.00001 -0.00006 -0.00007 2.06104 R4 2.86630 0.00000 0.00002 -0.00004 -0.00002 2.86628 R5 2.06631 -0.00001 0.00001 -0.00005 -0.00004 2.06627 R6 2.08156 -0.00003 0.00000 -0.00009 -0.00009 2.08148 R7 2.92609 0.00004 0.00004 0.00012 0.00016 2.92625 R8 3.63327 -0.00001 -0.00001 -0.00003 -0.00004 3.63323 R9 2.07378 0.00000 0.00000 -0.00001 -0.00001 2.07377 R10 2.07176 0.00001 0.00000 0.00001 0.00001 2.07177 R11 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R12 3.58554 -0.00001 0.00002 -0.00004 -0.00002 3.58552 R13 3.57768 0.00000 0.00001 -0.00002 -0.00001 3.57768 R14 3.58855 0.00000 0.00000 0.00001 0.00000 3.58856 R15 2.07247 0.00001 0.00000 0.00002 0.00002 2.07249 R16 2.07047 0.00001 0.00001 0.00003 0.00004 2.07051 R17 2.07132 0.00002 0.00000 0.00005 0.00005 2.07138 R18 2.07175 0.00001 0.00000 0.00001 0.00002 2.07177 R19 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R20 2.07003 0.00001 -0.00001 0.00004 0.00003 2.07006 R21 2.66156 0.00001 0.00000 0.00003 0.00002 2.66158 R22 2.65872 0.00000 0.00000 0.00001 0.00001 2.65873 R23 2.63668 -0.00001 0.00000 -0.00001 -0.00001 2.63667 R24 2.05743 -0.00001 0.00000 -0.00003 -0.00003 2.05740 R25 2.63870 0.00001 0.00000 0.00002 0.00002 2.63872 R26 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R27 2.63654 0.00000 0.00001 0.00000 0.00000 2.63654 R28 2.05432 0.00000 0.00000 -0.00001 -0.00001 2.05432 R29 2.63960 0.00000 0.00000 0.00000 0.00000 2.63960 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05537 0.00000 0.00000 0.00001 0.00002 2.05539 R32 2.07654 -0.00001 0.00000 -0.00003 -0.00003 2.07651 R33 2.07627 0.00001 0.00000 0.00004 0.00004 2.07631 R34 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A1 2.17860 0.00000 -0.00002 0.00001 -0.00001 2.17858 A2 2.08479 0.00001 0.00004 -0.00001 0.00003 2.08483 A3 2.01963 0.00000 -0.00001 0.00000 -0.00001 2.01962 A4 2.22222 -0.00002 0.00001 -0.00011 -0.00010 2.22212 A5 2.04498 -0.00001 -0.00004 0.00003 -0.00001 2.04497 A6 2.01540 0.00002 0.00003 0.00009 0.00012 2.01552 A7 1.86309 0.00000 -0.00009 0.00023 0.00014 1.86323 A8 1.94019 -0.00011 -0.00001 -0.00018 -0.00019 1.94000 A9 2.02728 0.00013 0.00013 0.00016 0.00029 2.02757 A10 1.86431 -0.00023 -0.00005 0.00027 0.00022 1.86453 A11 1.78889 0.00023 -0.00004 -0.00010 -0.00014 1.78875 A12 1.96325 -0.00002 0.00004 -0.00032 -0.00028 1.96297 A13 1.93902 0.00001 -0.00002 0.00001 0.00000 1.93902 A14 1.94528 0.00000 -0.00001 0.00003 0.00002 1.94530 A15 1.93721 0.00000 0.00003 -0.00009 -0.00006 1.93715 A16 1.88158 0.00000 -0.00001 0.00000 -0.00001 1.88157 A17 1.87089 0.00000 -0.00001 -0.00001 -0.00001 1.87088 A18 1.88696 0.00000 0.00001 0.00005 0.00006 1.88703 A19 1.97623 0.00000 -0.00002 -0.00003 -0.00004 1.97619 A20 1.91505 0.00000 0.00004 0.00004 0.00008 1.91513 A21 1.86265 0.00000 -0.00005 0.00006 0.00001 1.86265 A22 1.91241 0.00000 0.00002 -0.00003 -0.00001 1.91240 A23 1.89427 0.00000 0.00001 -0.00013 -0.00012 1.89415 A24 1.90136 0.00000 -0.00001 0.00010 0.00008 1.90144 A25 1.92725 0.00000 0.00003 -0.00005 -0.00002 1.92723 A26 1.94357 0.00002 -0.00002 0.00026 0.00025 1.94382 A27 1.96377 0.00001 -0.00002 0.00008 0.00006 1.96384 A28 1.87160 -0.00001 0.00000 0.00002 0.00002 1.87162 A29 1.87779 -0.00001 0.00001 -0.00017 -0.00016 1.87763 A30 1.87598 -0.00002 0.00000 -0.00016 -0.00016 1.87582 A31 1.93586 0.00002 -0.00002 0.00021 0.00019 1.93605 A32 1.95088 0.00001 0.00000 0.00014 0.00013 1.95101 A33 1.93547 0.00001 0.00001 -0.00007 -0.00006 1.93541 A34 1.87666 -0.00002 0.00001 -0.00010 -0.00009 1.87657 A35 1.88763 -0.00002 0.00000 -0.00014 -0.00013 1.88750 A36 1.87453 -0.00001 -0.00001 -0.00005 -0.00006 1.87447 A37 2.10568 0.00000 -0.00001 0.00007 0.00007 2.10575 A38 2.13265 0.00000 0.00000 -0.00009 -0.00009 2.13256 A39 2.04474 0.00001 0.00000 0.00001 0.00002 2.04476 A40 2.12345 -0.00001 0.00000 -0.00004 -0.00004 2.12341 A41 2.09123 0.00001 -0.00001 0.00006 0.00005 2.09128 A42 2.06850 0.00000 0.00001 -0.00002 -0.00001 2.06849 A43 2.09389 0.00000 0.00000 0.00002 0.00002 2.09390 A44 2.09371 0.00000 0.00000 0.00001 0.00001 2.09371 A45 2.09559 0.00000 0.00000 -0.00003 -0.00003 2.09557 A46 2.08712 0.00001 0.00000 0.00002 0.00002 2.08714 A47 2.09781 -0.00001 0.00000 -0.00004 -0.00004 2.09776 A48 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A49 2.09505 -0.00001 0.00000 -0.00004 -0.00003 2.09501 A50 2.09554 0.00001 0.00000 0.00004 0.00004 2.09558 A51 2.09260 0.00000 0.00000 -0.00001 0.00000 2.09260 A52 2.12213 0.00000 0.00000 0.00002 0.00002 2.12214 A53 2.09094 0.00000 0.00000 -0.00003 -0.00003 2.09091 A54 2.07012 0.00000 0.00000 0.00001 0.00001 2.07013 A55 1.94427 0.00001 -0.00001 0.00012 0.00012 1.94439 A56 1.94523 -0.00002 0.00000 -0.00014 -0.00014 1.94509 A57 1.94498 0.00000 0.00000 -0.00002 -0.00002 1.94496 A58 1.85842 0.00000 0.00001 0.00002 0.00003 1.85844 A59 1.88314 0.00000 0.00000 0.00003 0.00004 1.88317 A60 1.88406 0.00001 0.00000 -0.00002 -0.00002 1.88404 D1 -3.09642 0.00018 0.00007 -0.00027 -0.00020 -3.09662 D2 0.00648 -0.00018 0.00002 0.00008 0.00010 0.00658 D3 0.02473 0.00019 0.00010 0.00003 0.00013 0.02486 D4 3.12763 -0.00017 0.00005 0.00037 0.00043 3.12806 D5 2.08190 0.00001 0.00019 0.00061 0.00080 2.08270 D6 -2.12830 0.00001 0.00020 0.00063 0.00082 -2.12748 D7 -0.02229 0.00000 0.00019 0.00050 0.00069 -0.02160 D8 -1.03994 0.00000 0.00016 0.00033 0.00049 -1.03945 D9 1.03305 0.00000 0.00017 0.00034 0.00051 1.03355 D10 3.13906 -0.00001 0.00016 0.00021 0.00037 3.13943 D11 -2.79253 -0.00071 0.00000 0.00000 0.00000 -2.79253 D12 1.46372 -0.00038 0.00012 -0.00037 -0.00024 1.46347 D13 -0.81076 -0.00036 -0.00005 0.00012 0.00007 -0.81069 D14 0.38719 -0.00035 0.00005 -0.00034 -0.00029 0.38690 D15 -1.63975 -0.00003 0.00017 -0.00070 -0.00053 -1.64028 D16 2.36896 0.00000 0.00000 -0.00022 -0.00022 2.36874 D17 0.95070 -0.00008 0.00000 0.00034 0.00033 0.95103 D18 3.04952 -0.00008 -0.00003 0.00037 0.00033 3.04985 D19 -1.12925 -0.00008 0.00000 0.00039 0.00039 -1.12886 D20 -1.07549 0.00011 0.00014 0.00000 0.00014 -1.07535 D21 1.02333 0.00011 0.00011 0.00003 0.00014 1.02347 D22 3.12775 0.00011 0.00014 0.00005 0.00020 3.12795 D23 -3.02502 -0.00002 0.00020 0.00012 0.00032 -3.02470 D24 -0.92620 -0.00002 0.00017 0.00015 0.00032 -0.92588 D25 1.17822 -0.00002 0.00020 0.00017 0.00038 1.17860 D26 1.28457 -0.00009 0.00031 -0.00032 -0.00001 1.28456 D27 -0.85806 -0.00009 0.00026 -0.00029 -0.00003 -0.85808 D28 -2.91558 -0.00009 0.00028 -0.00046 -0.00017 -2.91576 D29 -2.97485 0.00012 0.00023 -0.00002 0.00021 -2.97465 D30 1.16571 0.00012 0.00018 0.00001 0.00019 1.16590 D31 -0.89182 0.00012 0.00020 -0.00016 0.00004 -0.89178 D32 -0.97891 -0.00003 0.00016 0.00010 0.00027 -0.97864 D33 -3.12153 -0.00003 0.00012 0.00013 0.00025 -3.12128 D34 1.10412 -0.00003 0.00014 -0.00004 0.00010 1.10422 D35 2.95214 -0.00001 -0.00014 -0.00001 -0.00015 2.95199 D36 -1.25377 0.00000 -0.00014 0.00015 0.00002 -1.25376 D37 0.85379 0.00000 -0.00016 0.00019 0.00003 0.85382 D38 -1.18695 0.00000 -0.00008 0.00000 -0.00008 -1.18703 D39 0.89031 0.00000 -0.00008 0.00016 0.00009 0.89040 D40 2.99787 0.00000 -0.00010 0.00020 0.00010 2.99797 D41 0.88737 0.00000 -0.00008 0.00003 -0.00006 0.88732 D42 2.96464 0.00000 -0.00008 0.00019 0.00011 2.96475 D43 -1.21099 0.00000 -0.00010 0.00023 0.00013 -1.21086 D44 -3.12162 0.00000 0.00001 -0.00017 -0.00015 -3.12177 D45 -1.02743 0.00000 0.00001 -0.00006 -0.00005 -1.02748 D46 1.06379 0.00000 0.00001 -0.00008 -0.00008 1.06372 D47 0.98161 0.00000 -0.00001 -0.00014 -0.00015 0.98146 D48 3.07581 0.00000 -0.00001 -0.00003 -0.00005 3.07576 D49 -1.11616 0.00000 -0.00001 -0.00006 -0.00007 -1.11623 D50 -1.08833 0.00000 -0.00003 -0.00002 -0.00005 -1.08838 D51 1.00586 0.00000 -0.00003 0.00009 0.00005 1.00592 D52 3.09708 0.00000 -0.00003 0.00006 0.00003 3.09711 D53 1.26416 0.00000 0.00059 0.00175 0.00234 1.26650 D54 -1.86137 0.00001 0.00066 0.00208 0.00274 -1.85863 D55 -2.88363 0.00000 0.00055 0.00168 0.00222 -2.88140 D56 0.27403 0.00000 0.00062 0.00201 0.00263 0.27666 D57 -0.80235 0.00000 0.00057 0.00162 0.00219 -0.80016 D58 2.35531 0.00000 0.00064 0.00196 0.00259 2.35791 D59 -3.12432 0.00000 0.00006 0.00021 0.00027 -3.12405 D60 0.02186 0.00000 0.00004 0.00022 0.00025 0.02211 D61 0.00199 0.00000 -0.00001 -0.00011 -0.00011 0.00188 D62 -3.13501 0.00000 -0.00003 -0.00010 -0.00013 -3.13514 D63 3.12375 0.00000 -0.00007 -0.00023 -0.00030 3.12345 D64 -0.02046 0.00000 -0.00008 -0.00017 -0.00025 -0.02071 D65 -0.00231 0.00000 0.00000 0.00009 0.00009 -0.00222 D66 3.13667 0.00000 -0.00001 0.00015 0.00014 3.13681 D67 -0.00045 0.00000 0.00002 0.00004 0.00006 -0.00039 D68 -3.13932 0.00000 0.00000 -0.00007 -0.00007 -3.13938 D69 3.13662 0.00000 0.00004 0.00004 0.00008 3.13669 D70 -0.00225 0.00000 0.00002 -0.00007 -0.00005 -0.00230 D71 -0.00087 0.00000 -0.00002 0.00004 0.00002 -0.00084 D72 -3.14041 0.00000 -0.00002 -0.00010 -0.00012 -3.14054 D73 3.13800 0.00000 0.00000 0.00015 0.00015 3.13815 D74 -0.00155 0.00000 0.00000 0.00001 0.00001 -0.00154 D75 0.00056 0.00000 0.00001 -0.00005 -0.00005 0.00051 D76 -3.13925 0.00000 0.00001 -0.00006 -0.00005 -3.13930 D77 3.14011 0.00000 0.00001 0.00009 0.00010 3.14020 D78 0.00030 0.00000 0.00001 0.00008 0.00009 0.00039 D79 0.00108 0.00000 0.00000 -0.00001 -0.00001 0.00107 D80 -3.13793 0.00000 0.00001 -0.00007 -0.00006 -3.13799 D81 3.14089 0.00000 0.00000 -0.00001 -0.00001 3.14088 D82 0.00188 0.00000 0.00001 -0.00006 -0.00006 0.00183 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008740 0.001800 NO RMS Displacement 0.001680 0.001200 NO Predicted change in Energy=-8.668150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632519 0.199414 0.697252 2 6 0 0.700079 0.091546 0.749759 3 6 0 1.578066 0.134134 1.985848 4 1 0 2.596049 0.379226 1.643972 5 6 0 1.655458 -1.255596 2.664465 6 1 0 1.982185 -2.024827 1.953267 7 1 0 2.361036 -1.253431 3.503572 8 1 0 0.674351 -1.561898 3.044922 9 14 0 1.209675 1.544542 3.239446 10 6 0 -0.377644 1.261115 4.239502 11 1 0 -0.443820 1.980738 5.064457 12 1 0 -1.270235 1.396071 3.618573 13 1 0 -0.426969 0.255428 4.672689 14 6 0 1.096550 3.198626 2.325384 15 1 0 0.906602 4.020697 3.025430 16 1 0 2.023484 3.430581 1.787587 17 1 0 0.285678 3.183346 1.589028 18 6 0 2.678063 1.603939 4.442127 19 6 0 3.926436 2.106771 4.026854 20 6 0 5.024882 2.141090 4.886507 21 6 0 4.901595 1.669659 6.195075 22 6 0 3.676074 1.167359 6.633670 23 6 0 2.581867 1.137391 5.765969 24 1 0 1.636605 0.744121 6.133160 25 1 0 3.570690 0.800202 7.651715 26 1 0 5.754825 1.695611 6.868205 27 1 0 5.975449 2.537191 4.537447 28 1 0 4.047828 2.484678 3.013060 29 6 0 -1.453303 0.094322 -0.557343 30 1 0 -2.166035 -0.740161 -0.501572 31 1 0 -2.048903 1.002279 -0.724964 32 1 0 -0.820488 -0.061666 -1.437962 33 1 0 -1.194419 0.357932 1.618484 34 1 0 1.224682 -0.079804 -0.194171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337987 0.000000 3 C 2.559576 1.516770 0.000000 4 H 3.369312 2.115911 1.101471 0.000000 5 C 3.349899 2.528565 1.548502 2.144472 0.000000 6 H 3.655338 2.751593 2.196699 2.500393 1.097392 7 H 4.352880 3.485862 2.200424 2.485742 1.096333 8 H 3.212738 2.828836 2.194280 3.069780 1.095966 9 Si 3.415524 2.927359 1.922621 2.413613 2.893113 10 C 3.706711 3.835060 3.189647 4.044423 3.598345 11 H 4.720297 4.847078 4.120170 4.848233 4.543214 12 H 3.220681 3.716721 3.517257 4.458831 4.062184 13 H 3.981142 4.084908 3.354697 4.281015 3.263842 14 C 3.825672 3.506241 3.120617 3.265246 4.501938 15 H 4.731967 4.545279 4.078844 4.245347 5.341381 16 H 4.322456 3.738668 3.332306 3.107929 4.781695 17 H 3.246876 3.230376 3.335480 3.633720 4.768341 18 C 5.191988 4.453464 3.066534 3.055539 3.518912 19 C 5.958887 5.020942 3.683998 3.229932 4.280065 20 C 7.302476 6.325918 4.931758 4.417853 5.275222 21 C 7.938142 7.056532 5.578644 5.262442 5.617805 22 C 7.398781 6.680893 5.203022 5.165723 5.070324 23 C 6.074864 5.458689 4.037754 4.191166 4.025413 24 H 5.915634 5.503085 4.192339 4.605050 4.003882 25 H 8.148158 7.508635 6.042867 6.100829 5.724254 26 H 9.006522 8.096843 6.612181 6.245266 6.571595 27 H 7.992343 6.939546 5.623373 4.944629 6.046124 28 H 5.700092 4.696491 3.560891 2.900860 4.453605 29 C 1.502910 2.519042 3.957095 4.617814 4.676186 30 H 2.161400 3.236074 4.579295 5.341707 4.989316 31 H 2.161812 3.249791 4.610540 5.251251 5.505317 32 H 2.159312 2.668655 4.184957 4.622275 4.938186 33 H 1.090655 2.101135 2.805658 3.790614 3.437928 34 H 2.078892 1.093422 2.218813 2.338831 3.120874 6 7 8 9 10 6 H 0.000000 7 H 1.772576 0.000000 8 H 1.765346 1.774942 0.000000 9 Si 3.871877 3.037112 3.158224 0.000000 10 C 4.646836 3.790107 3.240851 1.897374 0.000000 11 H 5.622237 4.556691 4.228367 2.500996 1.096716 12 H 5.005399 4.496578 3.586094 2.513113 1.095666 13 H 4.289387 3.378826 2.676789 2.528756 1.096126 14 C 5.311053 4.775758 4.833070 1.893224 3.096941 15 H 6.233360 5.491851 5.587458 2.503797 3.276973 16 H 5.458080 4.999852 5.322208 2.515416 4.060035 17 H 5.489615 5.259048 4.978759 2.502664 3.340656 18 C 4.454954 3.024228 3.998695 1.898982 3.081547 19 C 5.014975 3.743696 4.999937 2.883903 4.391521 20 C 5.934372 4.531154 6.002555 4.198152 5.511830 21 C 6.337596 4.716258 6.183528 4.730927 5.644603 22 C 5.913162 4.169780 5.416483 4.212617 4.708871 23 C 4.989584 3.298975 4.281223 2.903791 3.332284 24 H 5.025734 3.380791 3.972514 3.032577 2.812547 25 H 6.555643 4.784116 5.932186 5.059303 5.238796 26 H 7.227109 5.615640 7.144234 5.817998 6.686258 27 H 6.590612 5.338698 6.865261 5.038130 6.486828 28 H 5.072049 4.130294 5.268409 2.998368 4.752480 29 C 4.753580 5.732072 4.499587 4.859033 5.052541 30 H 4.988420 6.066218 4.617431 5.532677 5.448049 31 H 5.708411 6.512780 5.310664 5.160322 5.244618 32 H 4.817614 5.996762 4.957972 5.345990 5.846319 33 H 3.985026 4.334894 3.035255 3.132927 2.890085 34 H 2.994731 4.042525 3.604330 3.798480 4.901323 11 12 13 14 15 11 H 0.000000 12 H 1.765043 0.000000 13 H 1.769311 1.767292 0.000000 14 C 3.370239 3.243951 4.061202 0.000000 15 H 3.184761 3.461084 4.320778 1.096334 0.000000 16 H 4.350576 4.282561 4.940661 1.096465 1.768592 17 H 3.749272 3.119980 4.311559 1.095430 1.774811 18 C 3.205531 4.038627 3.393061 3.086229 3.314487 19 C 4.493511 5.260910 4.774590 3.477844 3.712864 20 C 5.473946 6.464612 5.772705 4.807237 4.894564 21 C 5.472525 6.693631 5.719380 5.638317 5.615514 22 C 4.483028 5.797335 4.638106 5.416762 5.369442 23 C 3.218406 4.417796 3.320575 4.276971 4.316308 24 H 2.645660 3.898449 2.574905 4.562391 4.574586 25 H 4.919742 6.328969 5.015242 6.343785 6.234698 26 H 6.462044 7.746051 6.716324 6.678009 6.608949 27 H 6.464859 7.392323 6.798213 5.397627 5.493650 28 H 4.963576 5.462006 5.267612 3.113303 3.496685 29 C 6.015168 4.377938 5.332218 4.944549 5.815655 30 H 6.430396 4.726684 5.548741 5.843816 6.674325 31 H 6.086958 4.430317 5.685341 4.901269 5.649010 32 H 6.826033 5.281649 6.131513 5.335476 6.290500 33 H 3.882219 2.254736 3.150817 3.717229 4.450802 34 H 5.889219 4.789555 5.150403 4.136747 5.223133 16 17 18 19 20 16 H 0.000000 17 H 1.766499 0.000000 18 C 3.288111 4.044528 0.000000 19 C 3.223044 4.511887 1.408448 0.000000 20 C 4.502719 5.866832 2.448176 1.395266 0.000000 21 C 5.550704 6.694296 2.832179 2.417268 1.396351 22 C 5.598012 6.403702 2.447343 2.782205 2.412470 23 C 4.625801 5.187027 1.406939 2.402516 2.783736 24 H 5.123548 5.331412 2.164142 3.396567 3.871187 25 H 6.610653 7.295674 3.426985 3.869534 3.399857 26 H 6.538020 7.745620 3.919276 3.403724 2.158331 27 H 4.896723 6.440822 3.428236 2.155092 1.087344 28 H 2.548427 4.082863 2.166608 1.088728 2.140676 29 C 5.358859 4.144036 6.658966 7.348905 8.705840 30 H 6.339354 5.076950 7.307548 8.107396 9.436223 31 H 5.365995 3.944855 7.028871 7.713906 9.100766 32 H 5.539687 4.573442 7.041984 7.556428 8.889285 33 H 4.452491 3.189753 4.951930 5.922992 7.248402 34 H 4.109532 3.835320 5.142234 5.467873 6.722141 21 22 23 24 25 21 C 0.000000 22 C 1.395196 0.000000 23 C 2.418383 1.396815 0.000000 24 H 3.394203 2.142213 1.087663 0.000000 25 H 2.156169 1.087348 2.155807 2.459642 0.000000 26 H 1.087097 2.157606 3.405025 4.290147 2.487186 27 H 2.157199 3.399665 3.871060 4.958525 4.301008 28 H 3.393876 3.870704 3.397459 4.310285 4.958048 29 C 9.405401 8.897897 7.573299 7.398148 9.650254 30 H 10.030140 9.417035 8.083926 7.789919 10.087558 31 H 9.830654 9.324811 7.974616 7.789959 10.089074 32 H 9.695512 9.320987 8.056697 8.000530 10.131509 33 H 7.734804 7.037681 5.662996 5.342858 7.700762 34 H 7.576462 7.360989 6.232719 6.394032 8.236267 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289360 2.458097 0.000000 29 C 10.471867 9.333319 6.980259 0.000000 30 H 11.089934 10.120105 7.833538 1.098844 0.000000 31 H 10.910321 9.717981 7.303455 1.098737 1.760602 32 H 10.738490 9.415111 7.070781 1.095571 1.774170 33 H 8.811410 8.042172 5.826581 2.206974 2.577690 34 H 8.576215 7.197685 4.983277 2.708101 3.468073 31 32 33 34 31 H 0.000000 32 H 1.774640 0.000000 33 H 2.576252 3.107692 0.000000 34 H 3.488410 2.393755 3.054404 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2790786 0.3016405 0.2990855 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3303139599 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000025 0.000067 -0.000081 Rot= 1.000000 -0.000011 -0.000009 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938585399 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075481 -0.000895742 0.000087729 2 6 0.000158818 0.001186341 -0.000149993 3 6 -0.000258672 0.000610174 0.000159886 4 1 0.000177257 -0.000897657 -0.000096911 5 6 -0.000004121 -0.000003172 0.000003722 6 1 -0.000000126 -0.000004066 0.000002654 7 1 -0.000000161 -0.000000439 0.000001040 8 1 -0.000002645 0.000001172 -0.000001521 9 14 -0.000006449 0.000001006 0.000005737 10 6 0.000010037 0.000006469 -0.000010800 11 1 -0.000002112 0.000002207 0.000000477 12 1 -0.000001924 -0.000000328 -0.000000264 13 1 -0.000004931 0.000001552 0.000001869 14 6 0.000009454 -0.000015519 0.000004960 15 1 0.000000384 0.000004871 -0.000003956 16 1 0.000001005 0.000003010 -0.000003319 17 1 0.000000900 0.000003576 -0.000004915 18 6 0.000001973 0.000002558 0.000001901 19 6 -0.000002106 -0.000002229 -0.000001588 20 6 -0.000001218 -0.000002619 0.000000836 21 6 -0.000001431 0.000000103 0.000001666 22 6 -0.000000793 -0.000000146 0.000002472 23 6 -0.000002046 0.000001506 -0.000001511 24 1 -0.000001448 0.000002688 0.000000134 25 1 -0.000002510 0.000002278 0.000000817 26 1 -0.000000582 0.000000043 0.000000965 27 1 0.000001035 -0.000001790 0.000002814 28 1 0.000000207 -0.000001252 0.000000849 29 6 0.000001917 -0.000005824 -0.000003820 30 1 0.000000134 0.000001117 -0.000001339 31 1 0.000002010 0.000000468 -0.000000677 32 1 0.000001312 -0.000001500 -0.000000141 33 1 0.000001334 0.000001126 0.000000116 34 1 0.000000979 0.000000020 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186341 RMS 0.000187432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715475 RMS 0.000086223 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 41 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.26D-08 DEPred=-8.67D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.47D-03 DXMaxT set to 7.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00082 0.00124 0.00162 0.00254 0.00267 Eigenvalues --- 0.00332 0.00861 0.01219 0.01969 0.02024 Eigenvalues --- 0.02094 0.02135 0.02158 0.02422 0.02498 Eigenvalues --- 0.02537 0.02644 0.02736 0.02874 0.03101 Eigenvalues --- 0.03217 0.03484 0.03643 0.04177 0.04205 Eigenvalues --- 0.05047 0.05143 0.05326 0.05398 0.05431 Eigenvalues --- 0.06997 0.07133 0.08414 0.08602 0.11536 Eigenvalues --- 0.11738 0.12019 0.12401 0.12628 0.12900 Eigenvalues --- 0.13713 0.14006 0.14192 0.14371 0.14758 Eigenvalues --- 0.14869 0.15087 0.15640 0.15946 0.16016 Eigenvalues --- 0.16020 0.16062 0.16161 0.16584 0.16745 Eigenvalues --- 0.17277 0.18104 0.18718 0.19284 0.19600 Eigenvalues --- 0.19821 0.21126 0.21876 0.22082 0.23404 Eigenvalues --- 0.28226 0.31909 0.32166 0.33418 0.33625 Eigenvalues --- 0.33790 0.33819 0.33900 0.33931 0.33949 Eigenvalues --- 0.34009 0.34074 0.34184 0.34316 0.34411 Eigenvalues --- 0.34670 0.34957 0.35080 0.35124 0.35130 Eigenvalues --- 0.35165 0.35176 0.35851 0.36709 0.41460 Eigenvalues --- 0.41541 0.45481 0.45803 0.46773 0.59765 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.27298169D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07960 -0.07739 -0.00221 Iteration 1 RMS(Cart)= 0.00010204 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52843 0.00000 0.00000 0.00000 0.00000 2.52843 R2 2.84009 0.00000 0.00000 0.00001 0.00001 2.84009 R3 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R4 2.86628 0.00000 0.00000 -0.00001 -0.00001 2.86627 R5 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 R6 2.08148 -0.00001 -0.00001 -0.00001 -0.00002 2.08146 R7 2.92625 0.00000 0.00001 0.00001 0.00002 2.92627 R8 3.63323 0.00000 0.00000 0.00001 0.00001 3.63324 R9 2.07377 0.00000 0.00000 0.00001 0.00001 2.07378 R10 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R11 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R12 3.58552 0.00000 0.00000 -0.00003 -0.00003 3.58548 R13 3.57768 0.00000 0.00000 -0.00002 -0.00002 3.57765 R14 3.58856 0.00000 0.00000 0.00000 0.00000 3.58855 R15 2.07249 0.00000 0.00000 0.00000 0.00001 2.07250 R16 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R17 2.07138 0.00000 0.00000 0.00000 0.00001 2.07139 R18 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R19 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R20 2.07006 0.00000 0.00000 0.00001 0.00001 2.07007 R21 2.66158 0.00000 0.00000 -0.00001 0.00000 2.66158 R22 2.65873 0.00000 0.00000 0.00000 0.00000 2.65873 R23 2.63667 0.00000 0.00000 0.00000 0.00000 2.63667 R24 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R25 2.63872 0.00000 0.00000 0.00000 0.00000 2.63872 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R28 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R29 2.63960 0.00000 0.00000 0.00000 0.00000 2.63960 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R32 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 R33 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R34 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A1 2.17858 0.00000 0.00000 -0.00001 -0.00001 2.17857 A2 2.08483 0.00000 0.00000 -0.00001 -0.00001 2.08482 A3 2.01962 0.00000 0.00000 0.00002 0.00001 2.01963 A4 2.22212 -0.00001 -0.00001 -0.00001 -0.00002 2.22210 A5 2.04497 -0.00001 0.00000 0.00001 0.00001 2.04498 A6 2.01552 0.00001 0.00001 0.00001 0.00001 2.01553 A7 1.86323 0.00000 0.00002 -0.00001 0.00000 1.86323 A8 1.94000 -0.00009 -0.00001 -0.00004 -0.00006 1.93995 A9 2.02757 0.00009 0.00002 0.00003 0.00005 2.02761 A10 1.86453 -0.00025 0.00002 -0.00003 -0.00001 1.86452 A11 1.78875 0.00024 -0.00001 0.00004 0.00003 1.78878 A12 1.96297 0.00000 -0.00002 0.00001 -0.00001 1.96296 A13 1.93902 0.00000 0.00000 0.00001 0.00001 1.93903 A14 1.94530 0.00000 0.00000 0.00001 0.00001 1.94531 A15 1.93715 0.00000 -0.00001 -0.00002 -0.00002 1.93713 A16 1.88157 0.00000 0.00000 -0.00002 -0.00002 1.88156 A17 1.87088 0.00000 0.00000 -0.00001 -0.00001 1.87087 A18 1.88703 0.00000 0.00000 0.00002 0.00002 1.88705 A19 1.97619 0.00000 0.00000 0.00000 0.00000 1.97619 A20 1.91513 0.00000 0.00000 -0.00002 -0.00002 1.91511 A21 1.86265 0.00000 0.00000 -0.00001 -0.00001 1.86264 A22 1.91240 0.00000 0.00000 0.00002 0.00002 1.91241 A23 1.89415 0.00000 -0.00001 0.00004 0.00003 1.89418 A24 1.90144 0.00000 0.00001 -0.00003 -0.00002 1.90142 A25 1.92723 0.00000 0.00000 0.00002 0.00002 1.92725 A26 1.94382 0.00000 0.00002 0.00001 0.00003 1.94385 A27 1.96384 0.00000 0.00001 0.00002 0.00003 1.96386 A28 1.87162 0.00000 0.00000 -0.00001 -0.00001 1.87161 A29 1.87763 0.00000 -0.00001 -0.00002 -0.00003 1.87759 A30 1.87582 0.00000 -0.00001 -0.00003 -0.00004 1.87578 A31 1.93605 0.00000 0.00002 0.00002 0.00004 1.93609 A32 1.95101 0.00001 0.00001 0.00003 0.00004 1.95105 A33 1.93541 0.00000 -0.00001 0.00003 0.00003 1.93544 A34 1.87657 0.00000 -0.00001 -0.00002 -0.00003 1.87654 A35 1.88750 0.00000 -0.00001 -0.00004 -0.00005 1.88745 A36 1.87447 0.00000 0.00000 -0.00003 -0.00003 1.87443 A37 2.10575 0.00000 0.00001 -0.00003 -0.00003 2.10572 A38 2.13256 0.00000 -0.00001 0.00003 0.00002 2.13258 A39 2.04476 0.00000 0.00000 0.00000 0.00000 2.04477 A40 2.12341 0.00000 0.00000 0.00000 -0.00001 2.12340 A41 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A42 2.06849 0.00000 0.00000 0.00001 0.00001 2.06849 A43 2.09390 0.00000 0.00000 0.00000 0.00000 2.09391 A44 2.09371 0.00000 0.00000 0.00001 0.00001 2.09372 A45 2.09557 0.00000 0.00000 -0.00001 -0.00001 2.09555 A46 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09776 0.00000 0.00000 -0.00001 -0.00001 2.09775 A48 2.09828 0.00000 0.00000 0.00001 0.00001 2.09829 A49 2.09501 0.00000 0.00000 0.00000 -0.00001 2.09501 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12215 A53 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A54 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A55 1.94439 0.00000 0.00001 0.00000 0.00001 1.94441 A56 1.94509 0.00000 -0.00001 -0.00001 -0.00002 1.94507 A57 1.94496 0.00000 0.00000 0.00000 0.00000 1.94497 A58 1.85844 0.00000 0.00000 -0.00001 -0.00001 1.85844 A59 1.88317 0.00000 0.00000 0.00000 0.00000 1.88318 A60 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 D1 -3.09662 0.00018 -0.00002 0.00007 0.00005 -3.09657 D2 0.00658 -0.00018 0.00001 0.00007 0.00007 0.00665 D3 0.02486 0.00018 0.00001 0.00000 0.00001 0.02487 D4 3.12806 -0.00018 0.00003 0.00000 0.00003 3.12809 D5 2.08270 0.00000 0.00005 -0.00003 0.00003 2.08273 D6 -2.12748 0.00000 0.00006 -0.00004 0.00002 -2.12746 D7 -0.02160 0.00000 0.00005 -0.00003 0.00001 -0.02159 D8 -1.03945 0.00000 0.00003 0.00004 0.00007 -1.03938 D9 1.03355 0.00000 0.00003 0.00003 0.00006 1.03361 D10 3.13943 0.00000 0.00002 0.00003 0.00005 3.13948 D11 -2.79253 -0.00072 0.00000 0.00000 0.00000 -2.79253 D12 1.46347 -0.00037 -0.00003 0.00007 0.00004 1.46351 D13 -0.81069 -0.00037 0.00001 0.00006 0.00007 -0.81062 D14 0.38690 -0.00036 -0.00003 0.00000 -0.00002 0.38688 D15 -1.64028 -0.00001 -0.00005 0.00007 0.00002 -1.64027 D16 2.36874 -0.00001 -0.00002 0.00006 0.00004 2.36878 D17 0.95103 -0.00008 0.00003 0.00007 0.00009 0.95113 D18 3.04985 -0.00008 0.00003 0.00006 0.00009 3.04994 D19 -1.12886 -0.00008 0.00003 0.00008 0.00011 -1.12875 D20 -1.07535 0.00011 0.00000 0.00012 0.00013 -1.07522 D21 1.02347 0.00011 0.00001 0.00012 0.00012 1.02359 D22 3.12795 0.00011 0.00001 0.00013 0.00014 3.12809 D23 -3.02470 -0.00003 0.00002 0.00008 0.00010 -3.02460 D24 -0.92588 -0.00004 0.00002 0.00008 0.00009 -0.92579 D25 1.17860 -0.00003 0.00002 0.00009 0.00011 1.17871 D26 1.28456 -0.00008 -0.00002 -0.00004 -0.00006 1.28450 D27 -0.85808 -0.00008 -0.00002 -0.00005 -0.00006 -0.85815 D28 -2.91576 -0.00008 -0.00003 0.00000 -0.00003 -2.91579 D29 -2.97465 0.00012 0.00001 -0.00001 -0.00001 -2.97465 D30 1.16590 0.00012 0.00001 -0.00002 -0.00001 1.16588 D31 -0.89178 0.00012 -0.00001 0.00003 0.00002 -0.89176 D32 -0.97864 -0.00004 0.00001 -0.00002 -0.00001 -0.97865 D33 -3.12128 -0.00004 0.00001 -0.00003 -0.00001 -3.12130 D34 1.10422 -0.00004 0.00000 0.00002 0.00002 1.10425 D35 2.95199 0.00000 0.00000 0.00019 0.00018 2.95218 D36 -1.25376 0.00000 0.00001 0.00020 0.00020 -1.25355 D37 0.85382 0.00000 0.00001 0.00018 0.00019 0.85401 D38 -1.18703 0.00000 0.00000 0.00018 0.00017 -1.18686 D39 0.89040 0.00000 0.00001 0.00018 0.00019 0.89059 D40 2.99797 0.00000 0.00001 0.00017 0.00018 2.99816 D41 0.88732 0.00000 0.00000 0.00018 0.00018 0.88749 D42 2.96475 0.00000 0.00001 0.00018 0.00020 2.96495 D43 -1.21086 0.00000 0.00002 0.00017 0.00019 -1.21067 D44 -3.12177 0.00000 -0.00001 -0.00015 -0.00016 -3.12194 D45 -1.02748 0.00000 0.00000 -0.00015 -0.00015 -1.02763 D46 1.06372 0.00000 -0.00001 -0.00014 -0.00015 1.06357 D47 0.98146 0.00000 -0.00001 -0.00015 -0.00016 0.98130 D48 3.07576 0.00000 0.00000 -0.00015 -0.00015 3.07561 D49 -1.11623 0.00000 0.00000 -0.00015 -0.00015 -1.11638 D50 -1.08838 0.00000 0.00000 -0.00019 -0.00019 -1.08858 D51 1.00592 0.00000 0.00001 -0.00019 -0.00018 1.00574 D52 3.09711 0.00000 0.00000 -0.00018 -0.00018 3.09693 D53 1.26650 0.00000 0.00016 -0.00017 -0.00002 1.26648 D54 -1.85863 0.00000 0.00019 -0.00015 0.00003 -1.85860 D55 -2.88140 0.00000 0.00015 -0.00015 0.00000 -2.88140 D56 0.27666 0.00000 0.00018 -0.00014 0.00004 0.27670 D57 -0.80016 0.00000 0.00015 -0.00013 0.00002 -0.80014 D58 2.35791 0.00000 0.00017 -0.00011 0.00007 2.35797 D59 -3.12405 0.00000 0.00002 0.00003 0.00005 -3.12400 D60 0.02211 0.00000 0.00002 0.00004 0.00006 0.02218 D61 0.00188 0.00000 -0.00001 0.00001 0.00000 0.00188 D62 -3.13514 0.00000 -0.00001 0.00003 0.00002 -3.13512 D63 3.12345 0.00000 -0.00002 -0.00003 -0.00005 3.12340 D64 -0.02071 0.00000 -0.00002 -0.00003 -0.00005 -0.02076 D65 -0.00222 0.00000 0.00001 -0.00001 0.00000 -0.00222 D66 3.13681 0.00000 0.00001 -0.00002 -0.00001 3.13680 D67 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D68 -3.13938 0.00000 -0.00001 0.00002 0.00001 -3.13937 D69 3.13669 0.00000 0.00000 -0.00002 -0.00002 3.13668 D70 -0.00230 0.00000 -0.00001 0.00000 0.00000 -0.00231 D71 -0.00084 0.00000 0.00000 -0.00001 0.00000 -0.00085 D72 -3.14054 0.00000 -0.00001 0.00001 0.00000 -3.14054 D73 3.13815 0.00000 0.00001 -0.00003 -0.00001 3.13813 D74 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00156 D75 0.00051 0.00000 0.00000 0.00001 0.00000 0.00051 D76 -3.13930 0.00000 0.00000 0.00002 0.00001 -3.13929 D77 3.14020 0.00000 0.00001 -0.00001 0.00000 3.14020 D78 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D79 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D80 -3.13799 0.00000 -0.00001 0.00001 0.00000 -3.13798 D81 3.14088 0.00000 0.00000 -0.00001 -0.00001 3.14087 D82 0.00183 0.00000 0.00000 0.00000 -0.00001 0.00182 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-3.685044D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.338 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5168 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1015 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5485 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9226 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R11 R(5,8) 1.096 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8974 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8932 -DE/DX = 0.0 ! ! R14 R(9,18) 1.899 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0957 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0954 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4084 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4069 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3953 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0877 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.8236 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.4517 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7155 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.3181 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.1682 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.4806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.7551 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.1539 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 116.171 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.8298 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 102.4876 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 112.4701 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0975 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4576 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9907 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8061 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1934 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1188 -DE/DX = 0.0 ! ! A19 A(3,9,10) 113.2274 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.7289 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.7222 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5723 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.5271 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9445 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.4219 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.3727 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5195 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.236 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5801 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4765 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9275 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7848 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.891 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5196 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1458 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3991 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6505 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.1869 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1562 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6623 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8215 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5157 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9719 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9609 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0671 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5842 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1931 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2227 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0354 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0676 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8969 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5899 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.8002 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6097 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4055 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4452 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4382 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4809 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8978 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9473 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.4233 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) 0.3769 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) 1.4243 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) 179.2245 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 119.33 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.8955 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.2375 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.5562 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2183 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.8763 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -160.0 -DE/DX = -0.0007 ! ! D12 D(1,2,3,5) 83.8508 -DE/DX = -0.0004 ! ! D13 D(1,2,3,9) -46.4492 -DE/DX = -0.0004 ! ! D14 D(34,2,3,4) 22.1679 -DE/DX = -0.0004 ! ! D15 D(34,2,3,5) -93.9812 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 135.7187 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 54.4902 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 174.7436 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -64.6787 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -61.613 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 58.6404 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 179.2181 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -173.3023 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -53.0489 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 67.5288 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 73.5998 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -49.1645 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -167.0607 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -170.4346 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 66.801 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -51.0951 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -56.0721 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) -178.8364 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 63.2674 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 169.1368 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -71.835 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 48.9201 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -68.0121 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 51.0161 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 171.7712 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 50.8396 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 169.8678 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -69.3771 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.8645 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.8701 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.9466 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.2337 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.2281 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.9553 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.3596 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.6348 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.4515 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 72.5649 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -106.4915 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -165.0921 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 15.8515 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -45.8455 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 135.098 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -178.9948 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.2671 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1077 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6304 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 178.9606 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.1866 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1271 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7257 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0222 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8733 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7193 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1319 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0484 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9394 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8026 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0884 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0293 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8685 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9203 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0225 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0611 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.7934 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9591 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01214813 RMS(Int)= 0.00513208 Iteration 2 RMS(Cart)= 0.00010441 RMS(Int)= 0.00513185 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00513185 Iteration 1 RMS(Cart)= 0.00739905 RMS(Int)= 0.00312384 Iteration 2 RMS(Cart)= 0.00450566 RMS(Int)= 0.00347605 Iteration 3 RMS(Cart)= 0.00274346 RMS(Int)= 0.00397164 Iteration 4 RMS(Cart)= 0.00167040 RMS(Int)= 0.00434331 Iteration 5 RMS(Cart)= 0.00101703 RMS(Int)= 0.00458895 Iteration 6 RMS(Cart)= 0.00061922 RMS(Int)= 0.00474448 Iteration 7 RMS(Cart)= 0.00037701 RMS(Int)= 0.00484116 Iteration 8 RMS(Cart)= 0.00022954 RMS(Int)= 0.00490072 Iteration 9 RMS(Cart)= 0.00013976 RMS(Int)= 0.00493722 Iteration 10 RMS(Cart)= 0.00008509 RMS(Int)= 0.00495954 Iteration 11 RMS(Cart)= 0.00005181 RMS(Int)= 0.00497315 Iteration 12 RMS(Cart)= 0.00003154 RMS(Int)= 0.00498146 Iteration 13 RMS(Cart)= 0.00001920 RMS(Int)= 0.00498652 Iteration 14 RMS(Cart)= 0.00001169 RMS(Int)= 0.00498960 Iteration 15 RMS(Cart)= 0.00000712 RMS(Int)= 0.00499148 Iteration 16 RMS(Cart)= 0.00000433 RMS(Int)= 0.00499262 Iteration 17 RMS(Cart)= 0.00000264 RMS(Int)= 0.00499332 Iteration 18 RMS(Cart)= 0.00000161 RMS(Int)= 0.00499374 Iteration 19 RMS(Cart)= 0.00000098 RMS(Int)= 0.00499400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623166 0.227213 0.700582 2 6 0 0.703875 0.065616 0.758226 3 6 0 1.582045 0.102705 1.994356 4 1 0 2.591701 0.386585 1.657652 5 6 0 1.662584 -1.282605 2.681624 6 1 0 1.997921 -2.054230 1.977047 7 1 0 2.362820 -1.271733 3.525135 8 1 0 0.680727 -1.591942 3.057668 9 14 0 1.205806 1.520229 3.237571 10 6 0 -0.378700 1.234255 4.241327 11 1 0 -0.448817 1.959808 5.060751 12 1 0 -1.272745 1.358552 3.620256 13 1 0 -0.421097 0.231661 4.682371 14 6 0 1.081223 3.166537 2.311052 15 1 0 0.886505 3.992700 3.004957 16 1 0 2.006185 3.400424 1.770697 17 1 0 0.269871 3.140432 1.575515 18 6 0 2.674957 1.598201 4.438267 19 6 0 3.919657 2.105854 4.017870 20 6 0 5.018732 2.153725 4.876081 21 6 0 4.899799 1.691451 6.188317 22 6 0 3.677967 1.184656 6.632007 23 6 0 2.583094 1.141104 5.765710 24 1 0 1.640740 0.744589 6.136870 25 1 0 3.575965 0.824571 7.652921 26 1 0 5.753538 1.727975 6.860319 27 1 0 5.966391 2.553256 4.523038 28 1 0 4.037589 2.476845 3.001115 29 6 0 -1.443154 0.151813 -0.556702 30 1 0 -2.189369 -0.652999 -0.501232 31 1 0 -2.000919 1.082738 -0.728985 32 1 0 -0.814022 -0.032235 -1.434578 33 1 0 -1.181472 0.410985 1.619337 34 1 0 1.227645 -0.108109 -0.185731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338086 0.000000 3 C 2.559748 1.516765 0.000000 4 H 3.358087 2.115626 1.101528 0.000000 5 C 3.380641 2.536983 1.548518 2.167481 0.000000 6 H 3.701951 2.766555 2.196730 2.532226 1.097400 7 H 4.375049 3.492333 2.200449 2.507967 1.096339 8 H 3.250434 2.834690 2.194273 3.086492 1.095966 9 Si 3.384278 2.918044 1.922631 2.387885 2.893717 10 C 3.689278 3.830101 3.189640 4.027059 3.596400 11 H 4.695035 4.840287 4.120195 4.827097 4.542192 12 H 3.197871 3.710785 3.517176 4.441900 4.058682 13 H 3.986916 4.085590 3.354792 4.271988 3.261551 14 C 3.760077 3.488462 3.120606 3.230574 4.502240 15 H 4.665634 4.528039 4.078866 4.210343 5.341880 16 H 4.257687 3.720490 3.332396 3.072268 4.783159 17 H 3.170152 3.211045 3.335418 3.602959 4.767220 18 C 5.169866 4.447098 3.066540 3.034265 3.522745 19 C 5.930509 5.012894 3.683972 3.207801 4.285042 20 C 7.278548 6.319408 4.931718 4.401312 5.280884 21 C 7.922271 7.052305 5.578612 5.249469 5.623297 22 C 7.389062 6.678231 5.203010 5.153746 5.074905 23 C 6.063895 5.455551 4.037757 4.176783 4.029055 24 H 5.911529 5.501684 4.192360 4.593026 4.006085 25 H 8.143989 7.507445 6.042861 6.091294 5.728439 26 H 8.992052 8.093088 6.612144 6.234123 6.577308 27 H 7.965169 6.932260 5.623338 4.928837 6.052057 28 H 5.663562 4.685960 3.560871 2.874834 4.458271 29 C 1.502940 2.519166 3.957542 4.608528 4.710618 30 H 2.161509 3.236279 4.585042 5.347909 5.036320 31 H 2.161894 3.249960 4.605939 5.222338 5.536095 32 H 2.159317 2.668703 4.185324 4.619117 4.963882 33 H 1.090682 2.101267 2.805833 3.773446 3.476399 34 H 2.079301 1.093422 2.218744 2.345939 3.128952 6 7 8 9 10 6 H 0.000000 7 H 1.772578 0.000000 8 H 1.765348 1.774964 0.000000 9 Si 3.872096 3.035857 3.161278 0.000000 10 C 4.646442 3.782703 3.242039 1.897358 0.000000 11 H 5.622123 4.550416 4.231210 2.500999 1.096723 12 H 5.004446 4.488294 3.583012 2.513126 1.095671 13 H 4.289024 3.368915 2.679404 2.528768 1.096135 14 C 5.311149 4.776476 4.833317 1.893221 3.096942 15 H 6.233555 5.492208 5.588680 2.503832 3.276946 16 H 5.458562 5.003428 5.323236 2.515444 4.060046 17 H 5.489254 5.258199 4.976037 2.502691 3.340765 18 C 4.456034 3.027831 4.007495 1.898988 3.081568 19 C 5.016407 3.751616 5.008628 2.883889 4.391526 20 C 5.936041 4.540119 6.012897 4.198147 5.511861 21 C 6.339229 4.723268 6.195337 4.730942 5.644674 22 C 5.914524 4.173261 5.428520 4.212646 4.708966 23 C 4.990647 3.300073 4.292089 2.903816 3.332363 24 H 5.026440 3.377590 3.982773 3.032610 2.812649 25 H 6.556926 4.785899 5.944601 5.059339 5.238911 26 H 7.228837 5.623048 7.156494 5.818018 6.686345 27 H 6.592402 5.349025 6.875188 5.038129 6.486857 28 H 5.073421 4.138995 5.275106 2.998337 4.752448 29 C 4.809106 5.759628 4.540399 4.825563 5.032477 30 H 5.063468 6.108755 4.667423 5.498070 5.415913 31 H 5.757942 6.533245 5.355733 5.119379 5.230540 32 H 4.861551 6.018923 4.984701 5.321543 5.831758 33 H 4.039032 4.361836 3.090032 3.090015 2.863049 34 H 3.009705 4.051317 3.608396 3.790904 4.897053 11 12 13 14 15 11 H 0.000000 12 H 1.765047 0.000000 13 H 1.769303 1.767279 0.000000 14 C 3.370172 3.244070 4.061233 0.000000 15 H 3.184654 3.461169 4.320759 1.096342 0.000000 16 H 4.350501 4.282697 4.940708 1.096467 1.768579 17 H 3.749301 3.120213 4.311722 1.095440 1.774797 18 C 3.205653 4.038679 3.393017 3.086212 3.314598 19 C 4.493607 5.260951 4.774548 3.477784 3.712976 20 C 5.474103 6.464680 5.772659 4.807196 4.894715 21 C 5.472761 6.693733 5.719335 5.638314 5.615697 22 C 4.483309 5.797451 4.638060 5.416787 5.369624 23 C 3.218653 4.417890 3.320523 4.276991 4.316454 24 H 2.645948 3.898550 2.574846 4.562431 4.574711 25 H 4.920059 6.329101 5.015198 6.343824 6.234886 26 H 6.462306 7.746169 6.716288 6.678009 6.609145 27 H 6.464999 7.392390 6.798176 5.397579 5.493797 28 H 4.963594 5.462011 5.267576 3.113191 3.496736 29 C 5.984424 4.351120 5.338433 4.866729 5.732813 30 H 6.386856 4.676879 5.547896 5.761473 6.583075 31 H 6.057996 4.418394 5.701135 4.804544 5.545035 32 H 6.803743 5.262705 6.135235 5.277674 6.229075 33 H 3.844343 2.215828 3.161093 3.631986 4.361784 34 H 5.883229 4.784202 5.150943 4.120518 5.207063 16 17 18 19 20 16 H 0.000000 17 H 1.766487 0.000000 18 C 3.288038 4.044535 0.000000 19 C 3.222898 4.511806 1.408448 0.000000 20 C 4.502567 5.866772 2.448177 1.395272 0.000000 21 C 5.550582 6.694305 2.832189 2.417281 1.396355 22 C 5.597930 6.403772 2.447355 2.782218 2.412473 23 C 4.625741 5.187104 1.406941 2.402518 2.783734 24 H 5.123522 5.331539 2.164142 3.396568 3.871187 25 H 6.610581 7.295776 3.426999 3.869549 3.399863 26 H 6.537889 7.745631 3.919290 3.403737 2.158333 27 H 4.896561 6.440731 3.428244 2.155106 1.087346 28 H 2.548240 4.082693 2.166607 1.088729 2.140688 29 C 5.279033 4.051253 6.633294 7.314693 8.676333 30 H 6.260556 4.975023 7.288910 8.084167 9.420717 31 H 5.260889 3.834228 6.987847 7.657194 9.046506 32 H 5.478184 4.505696 7.022934 7.530494 8.867010 33 H 4.372734 3.091633 4.922184 5.886175 7.217067 34 H 4.091887 3.817373 5.136883 5.460662 6.716411 21 22 23 24 25 21 C 0.000000 22 C 1.395198 0.000000 23 C 2.418388 1.396823 0.000000 24 H 3.394210 2.142221 1.087665 0.000000 25 H 2.156173 1.087350 2.155818 2.459656 0.000000 26 H 1.087102 2.157618 3.405040 4.290167 2.487203 27 H 2.157193 3.399663 3.871061 4.958527 4.301007 28 H 3.393893 3.870718 3.397462 4.310285 4.958065 29 C 9.386097 8.886517 7.560573 7.393625 9.645832 30 H 10.025109 9.417308 8.078970 7.790210 10.095172 31 H 9.789765 9.297544 7.949694 7.779202 10.070980 32 H 9.681290 9.312818 8.047439 7.997258 10.128611 33 H 7.713432 7.024213 5.647782 5.337066 7.694699 34 H 7.573086 7.359135 6.230363 6.393202 8.235835 26 27 28 29 30 26 H 0.000000 27 H 2.487826 0.000000 28 H 4.289375 2.458123 0.000000 29 C 10.454131 9.299035 6.935588 0.000000 30 H 11.088337 10.101474 7.799830 1.098925 0.000000 31 H 10.869473 9.655267 7.233308 1.098820 1.760729 32 H 10.725507 9.388927 7.036262 1.095603 1.774278 33 H 8.791855 8.007044 5.780630 2.206987 2.577737 34 H 8.573315 7.191042 4.973305 2.708938 3.474540 31 32 33 34 31 H 0.000000 32 H 1.774753 0.000000 33 H 2.576307 3.107710 0.000000 34 H 3.483800 2.394531 3.054762 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798323 0.3025734 0.3001740 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0387844600 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000499 -0.010728 0.000019 Rot= 1.000000 0.000103 -0.000083 -0.000511 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938204519 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150837 -0.001682289 -0.000045216 2 6 0.000672424 0.003096456 -0.000429875 3 6 -0.002368172 0.003695761 0.001441016 4 1 0.001182585 -0.004460513 -0.000469270 5 6 0.001599012 0.000727549 -0.001457414 6 1 0.000049936 -0.000178928 0.000068678 7 1 -0.000025914 -0.000023091 -0.000063620 8 1 -0.000042659 0.000407696 -0.000176649 9 14 -0.000902507 -0.000312808 0.000834162 10 6 0.000016465 0.000316496 0.000307975 11 1 -0.000098071 -0.000020559 0.000072838 12 1 -0.000009434 0.000007704 0.000156462 13 1 0.000000041 -0.000009173 -0.000025444 14 6 0.000016085 0.000032793 -0.000063055 15 1 0.000061107 -0.000023502 0.000039330 16 1 0.000010560 0.000060717 -0.000031385 17 1 0.000076928 -0.000009494 0.000058892 18 6 0.000015954 0.000015084 -0.000054014 19 6 0.000003347 -0.000025162 0.000040102 20 6 0.000012628 -0.000003936 -0.000004068 21 6 0.000003513 0.000008567 -0.000004571 22 6 -0.000011004 0.000003423 -0.000007437 23 6 0.000004653 -0.000013362 0.000008499 24 1 -0.000005348 0.000011410 -0.000007756 25 1 -0.000003102 0.000001650 -0.000001286 26 1 -0.000003572 0.000001468 -0.000002449 27 1 0.000001119 -0.000003183 0.000002516 28 1 0.000011628 0.000018538 0.000001200 29 6 -0.000037058 -0.000134391 -0.000039040 30 1 0.000041085 0.000042720 -0.000036110 31 1 0.000038669 -0.000036516 0.000059814 32 1 -0.000025090 -0.000000349 0.000020678 33 1 0.000039638 -0.000280158 -0.000220478 34 1 -0.000174608 -0.001230620 0.000026975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004460513 RMS 0.000798138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002699107 RMS 0.000448833 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 42 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00082 0.00124 0.00162 0.00254 0.00267 Eigenvalues --- 0.00332 0.00860 0.01219 0.01968 0.02024 Eigenvalues --- 0.02094 0.02135 0.02158 0.02421 0.02499 Eigenvalues --- 0.02538 0.02644 0.02736 0.02873 0.03091 Eigenvalues --- 0.03215 0.03485 0.03645 0.04177 0.04217 Eigenvalues --- 0.05047 0.05140 0.05327 0.05398 0.05432 Eigenvalues --- 0.06998 0.07133 0.08415 0.08604 0.11531 Eigenvalues --- 0.11744 0.12017 0.12403 0.12627 0.12900 Eigenvalues --- 0.13708 0.14006 0.14184 0.14366 0.14760 Eigenvalues --- 0.14875 0.15087 0.15640 0.15946 0.16016 Eigenvalues --- 0.16020 0.16062 0.16161 0.16580 0.16746 Eigenvalues --- 0.17279 0.18092 0.18719 0.19283 0.19599 Eigenvalues --- 0.19819 0.21130 0.21877 0.22082 0.23404 Eigenvalues --- 0.28231 0.31908 0.32167 0.33418 0.33624 Eigenvalues --- 0.33790 0.33819 0.33900 0.33931 0.33949 Eigenvalues --- 0.34009 0.34074 0.34184 0.34316 0.34411 Eigenvalues --- 0.34670 0.34957 0.35079 0.35124 0.35130 Eigenvalues --- 0.35165 0.35176 0.35851 0.36710 0.41460 Eigenvalues --- 0.41541 0.45481 0.45803 0.46773 0.59766 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.37342907D-04 EMin= 8.20198280D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04052792 RMS(Int)= 0.00120712 Iteration 2 RMS(Cart)= 0.00143083 RMS(Int)= 0.00011517 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00011517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011517 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000248 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000271 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52862 -0.00014 0.00000 -0.00090 -0.00090 2.52772 R2 2.84015 -0.00001 0.00000 -0.00023 -0.00023 2.83992 R3 2.06109 -0.00025 0.00000 -0.00041 -0.00041 2.06068 R4 2.86627 0.00031 0.00000 -0.00074 -0.00074 2.86552 R5 2.06627 0.00009 0.00000 0.00062 0.00062 2.06688 R6 2.08159 0.00008 0.00000 0.00077 0.00077 2.08235 R7 2.92627 -0.00148 0.00000 0.00134 0.00134 2.92762 R8 3.63325 0.00105 0.00000 -0.00071 -0.00071 3.63254 R9 2.07379 0.00010 0.00000 0.00017 0.00017 2.07395 R10 2.07178 -0.00007 0.00000 0.00010 0.00010 2.07188 R11 2.07108 -0.00014 0.00000 -0.00005 -0.00005 2.07103 R12 3.58549 0.00030 0.00000 0.00135 0.00135 3.58683 R13 3.57767 0.00004 0.00000 0.00015 0.00015 3.57782 R14 3.58857 0.00001 0.00000 0.00012 0.00012 3.58869 R15 2.07251 0.00005 0.00000 0.00002 0.00002 2.07253 R16 2.07052 -0.00008 0.00000 0.00018 0.00018 2.07069 R17 2.07139 0.00000 0.00000 -0.00003 -0.00003 2.07137 R18 2.07179 0.00000 0.00000 -0.00007 -0.00007 2.07172 R19 2.07202 0.00003 0.00000 -0.00005 -0.00005 2.07198 R20 2.07008 -0.00010 0.00000 -0.00016 -0.00016 2.06992 R21 2.66158 0.00001 0.00000 0.00008 0.00008 2.66166 R22 2.65873 -0.00001 0.00000 -0.00010 -0.00010 2.65863 R23 2.63668 0.00000 0.00000 -0.00009 -0.00009 2.63659 R24 2.05740 0.00001 0.00000 0.00002 0.00002 2.05742 R25 2.63873 -0.00001 0.00000 0.00009 0.00009 2.63881 R26 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05478 R27 2.63654 0.00000 0.00000 -0.00008 -0.00008 2.63647 R28 2.05432 0.00000 0.00000 -0.00002 -0.00002 2.05430 R29 2.63961 -0.00001 0.00000 0.00001 0.00001 2.63963 R30 2.05479 0.00000 0.00000 0.00001 0.00001 2.05481 R31 2.05539 0.00000 0.00000 -0.00005 -0.00005 2.05534 R32 2.07667 -0.00006 0.00000 -0.00016 -0.00016 2.07651 R33 2.07647 -0.00006 0.00000 -0.00018 -0.00018 2.07629 R34 2.07039 -0.00003 0.00000 -0.00013 -0.00013 2.07026 A1 2.17860 -0.00007 0.00000 0.00042 0.00041 2.17901 A2 2.08486 0.00011 0.00000 0.00003 0.00002 2.08488 A3 2.01956 -0.00004 0.00000 -0.00034 -0.00035 2.01922 A4 2.22226 0.00092 0.00000 0.00365 0.00322 2.22548 A5 2.04549 -0.00054 0.00000 -0.00043 -0.00086 2.04463 A6 2.01542 -0.00038 0.00000 -0.00294 -0.00337 2.01205 A7 1.86280 -0.00007 0.00000 -0.00037 -0.00149 1.86131 A8 1.94974 -0.00085 0.00000 -0.01745 -0.01757 1.93217 A9 2.01719 0.00137 0.00000 0.02407 0.02393 2.04112 A10 1.89499 -0.00170 0.00000 -0.03517 -0.03528 1.85971 A11 1.75892 0.00144 0.00000 0.03312 0.03294 1.79186 A12 1.96359 -0.00021 0.00000 -0.00361 -0.00337 1.96022 A13 1.93903 0.00035 0.00000 0.00018 0.00018 1.93921 A14 1.94531 0.00008 0.00000 0.00037 0.00037 1.94568 A15 1.93712 -0.00067 0.00000 -0.00122 -0.00122 1.93591 A16 1.88156 -0.00013 0.00000 -0.00076 -0.00076 1.88079 A17 1.87087 0.00015 0.00000 0.00028 0.00028 1.87115 A18 1.88706 0.00023 0.00000 0.00119 0.00119 1.88825 A19 1.97619 0.00048 0.00000 0.00071 0.00069 1.97688 A20 1.91512 -0.00010 0.00000 0.00364 0.00364 1.91875 A21 1.86265 -0.00021 0.00000 -0.00326 -0.00326 1.85939 A22 1.91241 -0.00008 0.00000 0.00125 0.00124 1.91366 A23 1.89418 -0.00019 0.00000 -0.00253 -0.00253 1.89165 A24 1.90142 0.00009 0.00000 -0.00003 -0.00002 1.90140 A25 1.92724 0.00014 0.00000 -0.00024 -0.00024 1.92700 A26 1.94385 0.00017 0.00000 0.00340 0.00340 1.94725 A27 1.96386 -0.00008 0.00000 -0.00138 -0.00138 1.96248 A28 1.87161 -0.00014 0.00000 -0.00060 -0.00061 1.87101 A29 1.87759 -0.00005 0.00000 -0.00008 -0.00008 1.87751 A30 1.87578 -0.00005 0.00000 -0.00119 -0.00119 1.87459 A31 1.93609 -0.00009 0.00000 -0.00041 -0.00041 1.93568 A32 1.95105 0.00009 0.00000 -0.00123 -0.00123 1.94982 A33 1.93544 -0.00001 0.00000 0.00103 0.00103 1.93647 A34 1.87654 -0.00002 0.00000 0.00027 0.00027 1.87680 A35 1.88745 0.00005 0.00000 0.00078 0.00078 1.88824 A36 1.87443 -0.00003 0.00000 -0.00039 -0.00039 1.87404 A37 2.10572 0.00007 0.00000 0.00018 0.00018 2.10591 A38 2.13259 -0.00006 0.00000 -0.00013 -0.00013 2.13246 A39 2.04476 -0.00002 0.00000 -0.00003 -0.00003 2.04473 A40 2.12340 0.00001 0.00000 0.00003 0.00003 2.12343 A41 2.09128 0.00001 0.00000 0.00007 0.00007 2.09135 A42 2.06850 -0.00002 0.00000 -0.00010 -0.00010 2.06840 A43 2.09391 -0.00001 0.00000 -0.00002 -0.00002 2.09389 A44 2.09372 0.00001 0.00000 -0.00009 -0.00009 2.09363 A45 2.09555 0.00000 0.00000 0.00011 0.00011 2.09566 A46 2.08714 0.00000 0.00000 -0.00001 -0.00001 2.08713 A47 2.09776 0.00000 0.00000 0.00004 0.00004 2.09779 A48 2.09829 0.00000 0.00000 -0.00003 -0.00003 2.09827 A49 2.09501 0.00000 0.00000 0.00001 0.00001 2.09502 A50 2.09558 0.00000 0.00000 0.00007 0.00007 2.09565 A51 2.09260 0.00000 0.00000 -0.00008 -0.00008 2.09252 A52 2.12215 0.00001 0.00000 0.00003 0.00003 2.12217 A53 2.09090 -0.00001 0.00000 -0.00005 -0.00005 2.09086 A54 2.07013 0.00001 0.00000 0.00002 0.00002 2.07015 A55 1.94442 0.00005 0.00000 -0.00034 -0.00034 1.94408 A56 1.94508 -0.00009 0.00000 0.00004 0.00004 1.94512 A57 1.94490 0.00002 0.00000 0.00016 0.00016 1.94505 A58 1.85844 0.00001 0.00000 0.00018 0.00018 1.85862 A59 1.88320 -0.00003 0.00000 -0.00005 -0.00005 1.88315 A60 1.88407 0.00003 0.00000 0.00002 0.00002 1.88408 D1 -3.11893 0.00066 0.00000 0.02853 0.02856 -3.09037 D2 0.02902 -0.00067 0.00000 -0.02881 -0.02884 0.00018 D3 0.00250 0.00052 0.00000 0.03489 0.03491 0.03741 D4 -3.13273 -0.00080 0.00000 -0.02246 -0.02249 3.12797 D5 2.08272 -0.00006 0.00000 0.00286 0.00286 2.08558 D6 -2.12745 -0.00007 0.00000 0.00290 0.00290 -2.12456 D7 -0.02159 -0.00008 0.00000 0.00306 0.00306 -0.01853 D8 -1.03939 0.00006 0.00000 -0.00328 -0.00328 -1.04267 D9 1.03362 0.00005 0.00000 -0.00324 -0.00324 1.03038 D10 3.13948 0.00005 0.00000 -0.00308 -0.00308 3.13640 D11 -2.70526 -0.00270 0.00000 0.00000 0.00001 -2.70526 D12 1.50907 -0.00013 0.00000 0.05263 0.05256 1.56163 D13 -0.76581 -0.00028 0.00000 0.05235 0.05240 -0.71341 D14 0.43006 -0.00139 0.00000 0.05651 0.05650 0.48656 D15 -1.63879 0.00118 0.00000 0.10914 0.10905 -1.52974 D16 2.36952 0.00102 0.00000 0.10886 0.10889 2.47841 D17 0.96059 -0.00092 0.00000 -0.01825 -0.01811 0.94247 D18 3.05940 -0.00079 0.00000 -0.01885 -0.01871 3.04069 D19 -1.11929 -0.00090 0.00000 -0.01792 -0.01778 -1.13707 D20 -1.08899 0.00071 0.00000 0.01432 0.01417 -1.07482 D21 1.00983 0.00084 0.00000 0.01372 0.01357 1.02339 D22 3.11432 0.00073 0.00000 0.01465 0.01450 3.12882 D23 -3.02033 0.00005 0.00000 -0.00349 -0.00348 -3.02381 D24 -0.92152 0.00018 0.00000 -0.00409 -0.00407 -0.92559 D25 1.18298 0.00007 0.00000 -0.00316 -0.00315 1.17983 D26 1.29427 -0.00039 0.00000 0.00771 0.00754 1.30180 D27 -0.84838 -0.00055 0.00000 0.00290 0.00272 -0.84566 D28 -2.90602 -0.00048 0.00000 0.00285 0.00267 -2.90335 D29 -2.98909 0.00100 0.00000 0.03790 0.03811 -2.95098 D30 1.15145 0.00084 0.00000 0.03309 0.03330 1.18475 D31 -0.90620 0.00091 0.00000 0.03303 0.03325 -0.87295 D32 -0.97394 -0.00025 0.00000 0.01394 0.01390 -0.96005 D33 -3.11659 -0.00041 0.00000 0.00913 0.00908 -3.10751 D34 1.10895 -0.00034 0.00000 0.00907 0.00903 1.11798 D35 2.95218 -0.00011 0.00000 -0.00550 -0.00550 2.94668 D36 -1.25355 -0.00009 0.00000 -0.00423 -0.00423 -1.25778 D37 0.85401 -0.00010 0.00000 -0.00430 -0.00430 0.84971 D38 -1.18686 0.00003 0.00000 0.00063 0.00063 -1.18623 D39 0.89059 0.00006 0.00000 0.00190 0.00190 0.89249 D40 2.99816 0.00005 0.00000 0.00183 0.00183 2.99999 D41 0.88749 -0.00002 0.00000 -0.00018 -0.00018 0.88732 D42 2.96495 0.00001 0.00000 0.00110 0.00110 2.96605 D43 -1.21067 0.00000 0.00000 0.00103 0.00102 -1.20965 D44 -3.12194 0.00027 0.00000 0.00571 0.00571 -3.11623 D45 -1.02763 0.00024 0.00000 0.00494 0.00494 -1.02269 D46 1.06356 0.00026 0.00000 0.00432 0.00432 1.06788 D47 0.98130 -0.00021 0.00000 0.00147 0.00147 0.98277 D48 3.07561 -0.00024 0.00000 0.00071 0.00070 3.07631 D49 -1.11638 -0.00022 0.00000 0.00008 0.00008 -1.11630 D50 -1.08857 0.00001 0.00000 0.00382 0.00382 -1.08475 D51 1.00574 -0.00002 0.00000 0.00305 0.00305 1.00879 D52 3.09693 0.00000 0.00000 0.00243 0.00243 3.09936 D53 1.26649 -0.00017 0.00000 -0.00628 -0.00628 1.26020 D54 -1.85859 -0.00017 0.00000 -0.00788 -0.00788 -1.86647 D55 -2.88140 0.00017 0.00000 -0.00878 -0.00878 -2.89018 D56 0.27670 0.00017 0.00000 -0.01038 -0.01038 0.26632 D57 -0.80014 0.00002 0.00000 -0.00876 -0.00876 -0.80890 D58 2.35797 0.00002 0.00000 -0.01036 -0.01036 2.34761 D59 -3.12400 0.00000 0.00000 -0.00178 -0.00178 -3.12578 D60 0.02218 0.00001 0.00000 -0.00205 -0.00205 0.02012 D61 0.00188 0.00000 0.00000 -0.00026 -0.00026 0.00162 D62 -3.13512 0.00001 0.00000 -0.00053 -0.00053 -3.13566 D63 3.12340 0.00000 0.00000 0.00181 0.00181 3.12521 D64 -0.02076 0.00000 0.00000 0.00198 0.00197 -0.01878 D65 -0.00222 0.00000 0.00000 0.00026 0.00026 -0.00196 D66 3.13680 0.00000 0.00000 0.00043 0.00043 3.13723 D67 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00033 D68 -3.13937 0.00000 0.00000 -0.00031 -0.00031 -3.13968 D69 3.13668 -0.00001 0.00000 0.00033 0.00033 3.13701 D70 -0.00231 0.00000 0.00000 -0.00004 -0.00004 -0.00234 D71 -0.00085 0.00000 0.00000 0.00015 0.00015 -0.00070 D72 -3.14054 0.00000 0.00000 -0.00014 -0.00014 -3.14068 D73 3.13813 0.00000 0.00000 0.00052 0.00052 3.13865 D74 -0.00156 0.00000 0.00000 0.00022 0.00022 -0.00133 D75 0.00051 0.00000 0.00000 -0.00015 -0.00015 0.00036 D76 -3.13929 0.00000 0.00000 -0.00035 -0.00035 -3.13964 D77 3.14020 0.00000 0.00000 0.00014 0.00014 3.14035 D78 0.00040 0.00000 0.00000 -0.00005 -0.00005 0.00035 D79 0.00107 0.00000 0.00000 -0.00006 -0.00006 0.00101 D80 -3.13798 0.00000 0.00000 -0.00022 -0.00022 -3.13821 D81 3.14087 0.00000 0.00000 0.00014 0.00014 3.14101 D82 0.00182 0.00000 0.00000 -0.00003 -0.00003 0.00179 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.223821 0.001800 NO RMS Displacement 0.040291 0.001200 NO Predicted change in Energy=-2.811580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614316 0.262126 0.667888 2 6 0 0.705952 0.064894 0.752705 3 6 0 1.570207 0.123434 1.997299 4 1 0 2.591540 0.364761 1.661297 5 6 0 1.646115 -1.266499 2.677324 6 1 0 1.977013 -2.035942 1.968137 7 1 0 2.348232 -1.263633 3.519405 8 1 0 0.663032 -1.572717 3.052645 9 14 0 1.195898 1.530468 3.252376 10 6 0 -0.377655 1.228513 4.269936 11 1 0 -0.441446 1.945453 5.097436 12 1 0 -1.280703 1.354021 3.662111 13 1 0 -0.410142 0.221393 4.701367 14 6 0 1.058663 3.186042 2.344174 15 1 0 0.870633 4.004460 3.048961 16 1 0 1.977993 3.426022 1.796971 17 1 0 0.240336 3.166842 1.616321 18 6 0 2.674297 1.600773 4.442249 19 6 0 3.917056 2.107194 4.014537 20 6 0 5.021960 2.151319 4.865354 21 6 0 4.911097 1.686338 6.177389 22 6 0 3.691504 1.180482 6.628130 23 6 0 2.590726 1.140698 5.769153 24 1 0 1.650334 0.744644 6.145665 25 1 0 3.595787 0.817995 7.648809 26 1 0 5.769419 1.719793 6.843668 27 1 0 5.967935 2.549728 4.506583 28 1 0 4.028920 2.479963 2.997734 29 6 0 -1.423487 0.127777 -0.591343 30 1 0 -2.196495 -0.646615 -0.490228 31 1 0 -1.948041 1.062351 -0.833433 32 1 0 -0.792168 -0.136411 -1.446820 33 1 0 -1.175223 0.529426 1.564020 34 1 0 1.228898 -0.214463 -0.166410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337610 0.000000 3 C 2.560997 1.516371 0.000000 4 H 3.357813 2.114451 1.101934 0.000000 5 C 3.388816 2.522038 1.549229 2.141763 0.000000 6 H 3.699561 2.739779 2.197554 2.497032 1.097489 7 H 4.385861 3.480905 2.201382 2.482626 1.096393 8 H 3.268843 2.823710 2.194003 3.067379 1.095941 9 Si 3.400756 2.938760 1.922256 2.416242 2.890745 10 C 3.736932 3.859939 3.190649 4.045637 3.585685 11 H 4.741768 4.871315 4.120357 4.848159 4.531168 12 H 3.256022 3.751438 3.523298 4.469470 4.050085 13 H 4.038849 4.106348 3.353112 4.274655 3.246346 14 C 3.762722 3.521185 3.124351 3.282630 4.503467 15 H 4.677569 4.562905 4.081392 4.258468 5.340646 16 H 4.243245 3.742427 3.333693 3.125087 4.785909 17 H 3.172905 3.253415 3.343058 3.658120 4.770373 18 C 5.181964 4.454890 3.062568 3.044383 3.520422 19 C 5.927703 5.012158 3.675902 3.214157 4.281018 20 C 7.277044 6.316247 4.924699 4.400536 5.278758 21 C 7.931782 7.052626 5.574708 5.246141 5.624039 22 C 7.409990 6.684212 5.202101 5.152161 5.077421 23 C 6.088275 5.465756 4.037718 4.180498 4.030669 24 H 5.947058 5.517059 4.195386 4.597797 4.009252 25 H 8.171121 7.514956 6.043588 6.088040 5.732538 26 H 9.000951 8.091800 6.608255 6.228322 6.578602 27 H 7.955799 6.924917 5.614573 4.926437 6.048795 28 H 5.648595 4.681328 3.549559 2.885517 4.451562 29 C 1.502821 2.518914 3.957687 4.609879 4.695812 30 H 2.161095 3.236560 4.579171 5.345766 5.018295 31 H 2.161746 3.248758 4.612231 5.226673 5.537772 32 H 2.159271 2.668856 4.184530 4.621801 4.922488 33 H 1.090467 2.100676 2.808904 3.771615 3.524874 34 H 2.078612 1.093748 2.216372 2.352192 3.060666 6 7 8 9 10 6 H 0.000000 7 H 1.772201 0.000000 8 H 1.765583 1.775752 0.000000 9 Si 3.870231 3.034169 3.154932 0.000000 10 C 4.636745 3.768892 3.226719 1.898071 0.000000 11 H 5.611859 4.535495 4.216463 2.501470 1.096735 12 H 4.997410 4.476790 3.565859 2.516459 1.095764 13 H 4.273712 3.348278 2.662483 2.528363 1.096120 14 C 5.315438 4.779515 4.827447 1.893301 3.098950 15 H 6.235280 5.491578 5.581041 2.503560 3.279464 16 H 5.464646 5.009663 5.319139 2.514558 4.061241 17 H 5.496252 5.262515 4.970425 2.503496 3.343756 18 C 4.453440 3.027009 4.005899 1.899053 3.079396 19 C 5.011695 3.750845 5.005562 2.884130 4.391110 20 C 5.932851 4.541178 6.012870 4.198321 5.510166 21 C 6.338929 4.726043 6.199316 4.731036 5.640822 22 C 5.916114 4.176392 5.434689 4.212631 4.703344 23 C 4.991534 3.301663 4.296282 2.903728 3.326658 24 H 5.028928 3.378976 3.988947 3.032351 2.804501 25 H 6.560138 4.789733 5.953257 5.059220 5.231974 26 H 7.229017 5.626373 7.161541 5.818102 6.682213 27 H 6.587833 5.349626 6.873899 5.038280 6.485994 28 H 5.065944 4.136588 5.268438 2.998733 4.754212 29 C 4.774518 5.749794 4.530331 4.858281 5.092879 30 H 5.039043 6.091995 4.646128 5.500464 5.429866 31 H 5.731864 6.543345 5.372420 5.176613 5.342106 32 H 4.789417 5.982987 4.942243 5.367805 5.892040 33 H 4.084240 4.410592 3.164521 3.078124 2.906341 34 H 2.904092 3.992355 3.539403 3.838486 4.934000 11 12 13 14 15 11 H 0.000000 12 H 1.764738 0.000000 13 H 1.769246 1.766572 0.000000 14 C 3.371919 3.250522 4.062376 0.000000 15 H 3.187054 3.468289 4.322318 1.096307 0.000000 16 H 4.351878 4.288477 4.940481 1.096443 1.768704 17 H 3.751637 3.128120 4.314661 1.095353 1.775201 18 C 3.202488 4.038753 3.388746 3.086303 3.312426 19 C 4.493926 5.263855 4.769971 3.482016 3.716537 20 C 5.472206 6.465836 5.767082 4.809856 4.895603 21 C 5.466548 6.691445 5.713168 5.637720 5.611247 22 C 4.473196 5.792256 4.632037 5.413539 5.361214 23 C 3.208255 4.412833 3.315192 4.273305 4.308051 24 H 2.629880 3.889776 2.570087 4.556516 4.563322 25 H 4.907129 6.321490 5.009073 6.339069 6.224036 26 H 6.455625 7.743404 6.709816 6.677316 6.604362 27 H 6.464860 7.394972 6.792566 5.402024 5.497581 28 H 4.967758 5.468203 5.263913 3.122197 3.507349 29 C 6.052318 4.428988 5.389658 4.912363 5.791673 30 H 6.404764 4.699270 5.558521 5.772274 6.600427 31 H 6.182629 4.554155 5.805718 4.862872 5.627959 32 H 6.876369 5.344271 6.170427 5.369908 6.334333 33 H 3.876673 2.256783 3.243946 3.557597 4.297260 34 H 5.929870 4.838989 5.154772 4.230301 5.316605 16 17 18 19 20 16 H 0.000000 17 H 1.766143 0.000000 18 C 3.288445 4.045072 0.000000 19 C 3.227519 4.515813 1.408492 0.000000 20 C 4.506171 5.869534 2.448191 1.395223 0.000000 21 C 5.551366 6.694120 2.832191 2.417264 1.396400 22 C 5.596309 6.401127 2.447332 2.782182 2.412471 23 C 4.623460 5.184169 1.406887 2.402487 2.783721 24 H 5.119404 5.326359 2.164044 3.396510 3.871149 25 H 6.607804 7.291574 3.426940 3.869519 3.399903 26 H 6.538752 7.745312 3.919281 3.403720 2.158387 27 H 4.901993 6.445141 3.428222 2.155006 1.087344 28 H 2.557961 4.090657 2.166703 1.088742 2.140593 29 C 5.305895 4.108284 6.655719 7.324863 8.684126 30 H 6.264503 4.991808 7.287297 8.077863 9.413648 31 H 5.283910 3.901176 7.034822 7.680747 9.068789 32 H 5.557598 4.621729 7.050909 7.552283 8.881516 33 H 4.288042 2.993745 4.924509 5.867341 7.206554 34 H 4.203468 3.948241 5.159845 5.486037 6.730743 21 22 23 24 25 21 C 0.000000 22 C 1.395157 0.000000 23 C 2.418367 1.396831 0.000000 24 H 3.394167 2.142220 1.087639 0.000000 25 H 2.156185 1.087356 2.155780 2.459596 0.000000 26 H 1.087090 2.157555 3.404999 4.290104 2.487201 27 H 2.157300 3.399696 3.871045 4.958488 4.301112 28 H 3.393860 3.870695 3.397470 4.310276 4.958048 29 C 9.400627 8.910225 7.589192 7.430759 9.673139 30 H 10.020860 9.416891 8.080336 7.795432 10.096511 31 H 9.827958 9.353788 8.012534 7.858565 10.136181 32 H 9.694236 9.329649 8.071261 8.024207 10.143742 33 H 7.724306 7.053660 5.677955 5.387167 7.737601 34 H 7.577296 7.360440 6.238746 6.398421 8.230782 26 27 28 29 30 26 H 0.000000 27 H 2.488004 0.000000 28 H 4.289336 2.457900 0.000000 29 C 10.466699 9.299883 6.938515 0.000000 30 H 11.083397 10.091712 7.790838 1.098840 0.000000 31 H 10.905471 9.663889 7.239581 1.098723 1.760705 32 H 10.734622 9.399859 7.059912 1.095536 1.774122 33 H 8.804528 7.985300 5.739620 2.206478 2.577984 34 H 8.573148 7.206670 5.011174 2.707922 3.467698 31 32 33 34 31 H 0.000000 32 H 1.774632 0.000000 33 H 2.574691 3.107286 0.000000 34 H 3.488283 2.393794 3.054104 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2748260 0.3017890 0.2994015 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3343765252 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001860 0.018132 -0.002963 Rot= 0.999999 -0.001300 -0.000298 -0.000708 Ang= -0.17 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938476637 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046227 -0.000361360 0.000017629 2 6 -0.000063755 0.000689269 0.000198664 3 6 -0.000034940 0.000235659 -0.000223551 4 1 0.000136971 -0.000447936 0.000009467 5 6 -0.000057702 0.000052902 0.000043401 6 1 0.000012545 -0.000010060 -0.000015950 7 1 -0.000019559 -0.000003196 -0.000016929 8 1 0.000027018 -0.000053702 0.000017928 9 14 -0.000087197 -0.000021141 0.000160373 10 6 0.000031913 0.000023329 -0.000147627 11 1 0.000009213 0.000004002 0.000000321 12 1 0.000038370 -0.000044682 -0.000053862 13 1 -0.000007540 -0.000001779 0.000002250 14 6 0.000051127 -0.000084467 0.000009802 15 1 -0.000019261 0.000018583 -0.000007403 16 1 -0.000005447 0.000013376 -0.000019846 17 1 -0.000024350 0.000027724 -0.000029942 18 6 0.000047819 0.000033193 -0.000016583 19 6 -0.000047498 -0.000016489 -0.000015033 20 6 0.000003195 -0.000023936 0.000022565 21 6 0.000012906 0.000000860 -0.000016771 22 6 -0.000000393 -0.000005919 0.000003612 23 6 -0.000016043 0.000005834 -0.000010782 24 1 0.000008579 0.000015394 -0.000002212 25 1 0.000003895 0.000007687 -0.000003912 26 1 0.000005317 0.000006315 0.000000549 27 1 0.000000968 0.000006932 0.000016064 28 1 -0.000012610 0.000001976 -0.000002291 29 6 -0.000043601 -0.000011838 -0.000028390 30 1 -0.000003182 0.000004132 -0.000003149 31 1 0.000001895 -0.000004143 -0.000005586 32 1 0.000012699 0.000002167 -0.000001402 33 1 -0.000147052 0.000000043 0.000047032 34 1 0.000139472 -0.000058730 0.000071562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689269 RMS 0.000105370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310624 RMS 0.000064948 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 42 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-04 DEPred=-2.81D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.1794D+00 6.4050D-01 Trust test= 9.68D-01 RLast= 2.13D-01 DXMaxT set to 7.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00124 0.00162 0.00254 0.00267 Eigenvalues --- 0.00332 0.00895 0.01218 0.01962 0.02024 Eigenvalues --- 0.02093 0.02135 0.02158 0.02424 0.02498 Eigenvalues --- 0.02538 0.02644 0.02736 0.02874 0.03071 Eigenvalues --- 0.03229 0.03498 0.03624 0.04176 0.04237 Eigenvalues --- 0.05047 0.05139 0.05327 0.05404 0.05443 Eigenvalues --- 0.06997 0.07134 0.08440 0.08602 0.11547 Eigenvalues --- 0.11735 0.12028 0.12418 0.12629 0.12897 Eigenvalues --- 0.13724 0.14012 0.14198 0.14375 0.14768 Eigenvalues --- 0.14873 0.15081 0.15633 0.15946 0.16017 Eigenvalues --- 0.16023 0.16061 0.16163 0.16584 0.16746 Eigenvalues --- 0.17301 0.18122 0.18720 0.19286 0.19601 Eigenvalues --- 0.19822 0.21108 0.21876 0.22081 0.23405 Eigenvalues --- 0.28264 0.31933 0.32162 0.33419 0.33625 Eigenvalues --- 0.33791 0.33818 0.33900 0.33932 0.33949 Eigenvalues --- 0.34010 0.34075 0.34184 0.34316 0.34411 Eigenvalues --- 0.34671 0.34958 0.35082 0.35125 0.35130 Eigenvalues --- 0.35165 0.35177 0.35866 0.36732 0.41460 Eigenvalues --- 0.41541 0.45481 0.45803 0.46773 0.59769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.53384252D-06 EMin= 8.20455784D-04 Quartic linear search produced a step of -0.00208. Iteration 1 RMS(Cart)= 0.00673436 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52772 0.00009 0.00000 0.00007 0.00008 2.52779 R2 2.83992 0.00005 0.00000 0.00019 0.00019 2.84011 R3 2.06068 0.00012 0.00000 0.00025 0.00025 2.06093 R4 2.86552 -0.00022 0.00000 -0.00079 -0.00079 2.86473 R5 2.06688 0.00002 0.00000 0.00014 0.00014 2.06703 R6 2.08235 0.00003 0.00000 0.00003 0.00003 2.08238 R7 2.92762 0.00002 0.00000 -0.00005 -0.00006 2.92756 R8 3.63254 -0.00011 0.00000 -0.00007 -0.00006 3.63247 R9 2.07395 0.00002 0.00000 0.00006 0.00006 2.07401 R10 2.07188 -0.00003 0.00000 0.00000 0.00000 2.07189 R11 2.07103 -0.00001 0.00000 -0.00003 -0.00003 2.07100 R12 3.58683 -0.00016 0.00000 -0.00082 -0.00083 3.58601 R13 3.57782 0.00000 0.00000 -0.00012 -0.00012 3.57770 R14 3.58869 -0.00001 0.00000 -0.00028 -0.00028 3.58841 R15 2.07253 0.00000 0.00000 -0.00001 -0.00001 2.07252 R16 2.07069 -0.00001 0.00000 -0.00002 -0.00002 2.07067 R17 2.07137 0.00001 0.00000 -0.00001 -0.00001 2.07135 R18 2.07172 0.00002 0.00000 0.00004 0.00004 2.07176 R19 2.07198 0.00001 0.00000 0.00004 0.00004 2.07202 R20 2.06992 0.00004 0.00000 0.00010 0.00010 2.07002 R21 2.66166 -0.00004 0.00000 -0.00004 -0.00004 2.66162 R22 2.65863 -0.00001 0.00000 -0.00009 -0.00009 2.65854 R23 2.63659 0.00001 0.00000 -0.00002 -0.00002 2.63657 R24 2.05742 0.00000 0.00000 -0.00001 -0.00001 2.05742 R25 2.63881 -0.00003 0.00000 -0.00002 -0.00002 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00000 0.00000 2.63646 R28 2.05430 0.00001 0.00000 0.00001 0.00001 2.05431 R29 2.63963 0.00002 0.00000 0.00007 0.00007 2.63970 R30 2.05481 -0.00001 0.00000 -0.00002 -0.00002 2.05478 R31 2.05534 -0.00002 0.00000 -0.00001 -0.00001 2.05533 R32 2.07651 0.00000 0.00000 0.00003 0.00003 2.07653 R33 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R34 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A1 2.17901 -0.00004 0.00000 -0.00054 -0.00054 2.17847 A2 2.08488 0.00012 0.00000 0.00122 0.00122 2.08611 A3 2.01922 -0.00008 0.00000 -0.00069 -0.00069 2.01853 A4 2.22548 0.00024 -0.00001 0.00231 0.00231 2.22779 A5 2.04463 0.00003 0.00000 -0.00027 -0.00027 2.04436 A6 2.01205 -0.00028 0.00001 -0.00207 -0.00206 2.00999 A7 1.86131 0.00006 0.00000 0.00071 0.00072 1.86203 A8 1.93217 0.00004 0.00004 0.00034 0.00037 1.93255 A9 2.04112 -0.00016 -0.00005 -0.00091 -0.00096 2.04016 A10 1.85971 -0.00019 0.00007 -0.00111 -0.00103 1.85868 A11 1.79186 0.00015 -0.00007 0.00115 0.00108 1.79294 A12 1.96022 0.00009 0.00001 -0.00012 -0.00011 1.96011 A13 1.93921 -0.00003 0.00000 -0.00020 -0.00020 1.93901 A14 1.94568 -0.00001 0.00000 -0.00014 -0.00015 1.94553 A15 1.93591 0.00010 0.00000 0.00080 0.00080 1.93671 A16 1.88079 0.00000 0.00000 -0.00027 -0.00027 1.88053 A17 1.87115 -0.00003 0.00000 -0.00011 -0.00011 1.87104 A18 1.88825 -0.00004 0.00000 -0.00011 -0.00011 1.88813 A19 1.97688 -0.00010 0.00000 -0.00191 -0.00192 1.97497 A20 1.91875 0.00002 -0.00001 0.00004 0.00003 1.91878 A21 1.85939 0.00001 0.00001 -0.00025 -0.00025 1.85914 A22 1.91366 0.00001 0.00000 0.00007 0.00006 1.91372 A23 1.89165 0.00011 0.00001 0.00219 0.00220 1.89385 A24 1.90140 -0.00005 0.00000 -0.00005 -0.00005 1.90135 A25 1.92700 0.00001 0.00000 0.00095 0.00096 1.92796 A26 1.94725 -0.00008 -0.00001 -0.00133 -0.00134 1.94591 A27 1.96248 0.00002 0.00000 0.00007 0.00008 1.96256 A28 1.87101 0.00005 0.00000 0.00034 0.00034 1.87135 A29 1.87751 0.00000 0.00000 0.00016 0.00016 1.87767 A30 1.87459 0.00001 0.00000 -0.00016 -0.00016 1.87443 A31 1.93568 0.00001 0.00000 0.00017 0.00017 1.93585 A32 1.94982 0.00003 0.00000 0.00022 0.00023 1.95005 A33 1.93647 0.00003 0.00000 0.00024 0.00024 1.93671 A34 1.87680 -0.00001 0.00000 -0.00005 -0.00005 1.87676 A35 1.88824 -0.00003 0.00000 -0.00026 -0.00027 1.88797 A36 1.87404 -0.00003 0.00000 -0.00036 -0.00036 1.87368 A37 2.10591 -0.00009 0.00000 -0.00074 -0.00074 2.10517 A38 2.13246 0.00008 0.00000 0.00065 0.00065 2.13310 A39 2.04473 0.00001 0.00000 0.00008 0.00008 2.04481 A40 2.12343 0.00001 0.00000 -0.00002 -0.00002 2.12341 A41 2.09135 -0.00002 0.00000 -0.00008 -0.00008 2.09127 A42 2.06840 0.00001 0.00000 0.00010 0.00010 2.06850 A43 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A44 2.09363 0.00001 0.00000 0.00007 0.00007 2.09371 A45 2.09566 -0.00001 0.00000 -0.00007 -0.00007 2.09559 A46 2.08713 -0.00001 0.00000 0.00000 0.00000 2.08713 A47 2.09779 0.00000 0.00000 -0.00007 -0.00007 2.09772 A48 2.09827 0.00001 0.00000 0.00007 0.00007 2.09834 A49 2.09502 0.00000 0.00000 0.00001 0.00001 2.09503 A50 2.09565 -0.00001 0.00000 -0.00002 -0.00002 2.09563 A51 2.09252 0.00001 0.00000 0.00001 0.00001 2.09253 A52 2.12217 -0.00001 0.00000 -0.00006 -0.00006 2.12211 A53 2.09086 0.00001 0.00000 0.00002 0.00002 2.09087 A54 2.07015 0.00001 0.00000 0.00005 0.00005 2.07020 A55 1.94408 0.00001 0.00000 0.00000 0.00000 1.94408 A56 1.94512 0.00000 0.00000 0.00004 0.00004 1.94515 A57 1.94505 -0.00001 0.00000 -0.00004 -0.00004 1.94501 A58 1.85862 -0.00001 0.00000 -0.00009 -0.00009 1.85854 A59 1.88315 0.00001 0.00000 0.00007 0.00007 1.88321 A60 1.88408 0.00000 0.00000 0.00003 0.00003 1.88411 D1 -3.09037 0.00008 -0.00006 -0.00017 -0.00023 -3.09061 D2 0.00018 -0.00010 0.00006 -0.00092 -0.00086 -0.00068 D3 0.03741 0.00006 -0.00007 -0.00098 -0.00105 0.03636 D4 3.12797 -0.00011 0.00005 -0.00173 -0.00168 3.12628 D5 2.08558 0.00000 -0.00001 -0.00018 -0.00019 2.08539 D6 -2.12456 0.00000 -0.00001 -0.00027 -0.00028 -2.12483 D7 -0.01853 -0.00001 -0.00001 -0.00024 -0.00025 -0.01878 D8 -1.04267 0.00001 0.00001 0.00058 0.00059 -1.04208 D9 1.03038 0.00001 0.00001 0.00049 0.00050 1.03088 D10 3.13640 0.00000 0.00001 0.00052 0.00053 3.13693 D11 -2.70526 -0.00031 0.00000 0.00000 0.00000 -2.70526 D12 1.56163 -0.00015 -0.00011 0.00074 0.00063 1.56226 D13 -0.71341 -0.00017 -0.00011 0.00143 0.00132 -0.71209 D14 0.48656 -0.00015 -0.00012 0.00070 0.00058 0.48714 D15 -1.52974 0.00002 -0.00023 0.00144 0.00121 -1.52853 D16 2.47841 0.00000 -0.00023 0.00212 0.00190 2.48030 D17 0.94247 0.00005 0.00004 0.00186 0.00190 0.94437 D18 3.04069 0.00002 0.00004 0.00129 0.00133 3.04202 D19 -1.13707 0.00004 0.00004 0.00160 0.00164 -1.13543 D20 -1.07482 0.00006 -0.00003 0.00147 0.00144 -1.07338 D21 1.02339 0.00003 -0.00003 0.00090 0.00087 1.02427 D22 3.12882 0.00005 -0.00003 0.00121 0.00118 3.13000 D23 -3.02381 -0.00007 0.00001 0.00079 0.00079 -3.02301 D24 -0.92559 -0.00009 0.00001 0.00021 0.00022 -0.92537 D25 1.17983 -0.00007 0.00001 0.00053 0.00053 1.18037 D26 1.30180 -0.00007 -0.00002 0.00330 0.00329 1.30509 D27 -0.84566 -0.00002 -0.00001 0.00455 0.00454 -0.84112 D28 -2.90335 0.00001 -0.00001 0.00473 0.00472 -2.89863 D29 -2.95098 0.00003 -0.00008 0.00450 0.00442 -2.94656 D30 1.18475 0.00008 -0.00007 0.00575 0.00568 1.19042 D31 -0.87295 0.00011 -0.00007 0.00593 0.00586 -0.86709 D32 -0.96005 -0.00007 -0.00003 0.00380 0.00377 -0.95628 D33 -3.10751 -0.00002 -0.00002 0.00504 0.00502 -3.10249 D34 1.11798 0.00002 -0.00002 0.00522 0.00520 1.12318 D35 2.94668 0.00003 0.00001 0.00833 0.00834 2.95502 D36 -1.25778 0.00005 0.00001 0.00852 0.00853 -1.24925 D37 0.84971 0.00002 0.00001 0.00741 0.00742 0.85713 D38 -1.18623 -0.00001 0.00000 0.00707 0.00707 -1.17916 D39 0.89249 0.00001 0.00000 0.00727 0.00727 0.89976 D40 2.99999 -0.00002 0.00000 0.00616 0.00615 3.00614 D41 0.88732 0.00001 0.00000 0.00835 0.00835 0.89567 D42 2.96605 0.00002 0.00000 0.00855 0.00854 2.97459 D43 -1.20965 -0.00001 0.00000 0.00743 0.00743 -1.20221 D44 -3.11623 -0.00004 -0.00001 0.00136 0.00135 -3.11488 D45 -1.02269 -0.00003 -0.00001 0.00157 0.00155 -1.02113 D46 1.06788 -0.00003 -0.00001 0.00142 0.00141 1.06929 D47 0.98277 0.00007 0.00000 0.00372 0.00371 0.98649 D48 3.07631 0.00008 0.00000 0.00392 0.00392 3.08023 D49 -1.11630 0.00008 0.00000 0.00378 0.00377 -1.11252 D50 -1.08475 -0.00005 -0.00001 0.00105 0.00104 -1.08371 D51 1.00879 -0.00004 -0.00001 0.00125 0.00125 1.01004 D52 3.09936 -0.00003 -0.00001 0.00111 0.00110 3.10047 D53 1.26020 0.00002 0.00001 -0.00191 -0.00189 1.25831 D54 -1.86647 0.00003 0.00002 -0.00100 -0.00098 -1.86746 D55 -2.89018 -0.00004 0.00002 -0.00311 -0.00309 -2.89328 D56 0.26632 -0.00003 0.00002 -0.00220 -0.00218 0.26414 D57 -0.80890 0.00001 0.00002 -0.00179 -0.00177 -0.81067 D58 2.34761 0.00002 0.00002 -0.00088 -0.00086 2.34675 D59 -3.12578 0.00001 0.00000 0.00102 0.00102 -3.12476 D60 0.02012 0.00001 0.00000 0.00106 0.00106 0.02119 D61 0.00162 0.00000 0.00000 0.00016 0.00016 0.00178 D62 -3.13566 0.00000 0.00000 0.00020 0.00020 -3.13545 D63 3.12521 -0.00002 0.00000 -0.00112 -0.00112 3.12409 D64 -0.01878 -0.00001 0.00000 -0.00100 -0.00100 -0.01979 D65 -0.00196 -0.00001 0.00000 -0.00023 -0.00023 -0.00219 D66 3.13723 0.00000 0.00000 -0.00011 -0.00012 3.13711 D67 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D68 -3.13968 0.00000 0.00000 0.00018 0.00018 -3.13949 D69 3.13701 0.00000 0.00000 -0.00003 -0.00003 3.13698 D70 -0.00234 0.00000 0.00000 0.00014 0.00014 -0.00220 D71 -0.00070 0.00000 0.00000 -0.00012 -0.00012 -0.00081 D72 -3.14068 0.00000 0.00000 -0.00003 -0.00003 -3.14071 D73 3.13865 -0.00001 0.00000 -0.00029 -0.00029 3.13836 D74 -0.00133 0.00000 0.00000 -0.00020 -0.00020 -0.00154 D75 0.00036 0.00000 0.00000 0.00005 0.00005 0.00041 D76 -3.13964 0.00000 0.00000 0.00009 0.00009 -3.13954 D77 3.14035 0.00000 0.00000 -0.00004 -0.00004 3.14031 D78 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D79 0.00101 0.00000 0.00000 0.00013 0.00013 0.00114 D80 -3.13821 0.00000 0.00000 0.00001 0.00002 -3.13819 D81 3.14101 0.00000 0.00000 0.00009 0.00009 3.14110 D82 0.00179 0.00000 0.00000 -0.00003 -0.00003 0.00176 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.027335 0.001800 NO RMS Displacement 0.006735 0.001200 NO Predicted change in Energy=-2.768545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612854 0.266622 0.665787 2 6 0 0.706522 0.065490 0.755784 3 6 0 1.568701 0.121058 2.001444 4 1 0 2.591640 0.358992 1.667865 5 6 0 1.639957 -1.269129 2.681386 6 1 0 1.971805 -2.038873 1.972922 7 1 0 2.339824 -1.267687 3.525345 8 1 0 0.655540 -1.574321 3.053994 9 14 0 1.194216 1.528484 3.255975 10 6 0 -0.379124 1.223334 4.272092 11 1 0 -0.449886 1.944637 5.095218 12 1 0 -1.280860 1.339556 3.660504 13 1 0 -0.406785 0.218480 4.709091 14 6 0 1.053953 3.183245 2.346883 15 1 0 0.867140 4.002233 3.051368 16 1 0 1.971698 3.423422 1.797073 17 1 0 0.233893 3.163325 1.620919 18 6 0 2.674167 1.601205 4.443535 19 6 0 3.915925 2.106854 4.012091 20 6 0 5.022890 2.151990 4.860157 21 6 0 4.915146 1.688825 6.173081 22 6 0 3.696543 1.183889 6.627513 23 6 0 2.593622 1.143151 5.771275 24 1 0 1.654043 0.747869 6.150606 25 1 0 3.603250 0.822902 7.648935 26 1 0 5.775139 1.723077 6.837168 27 1 0 5.968035 2.549912 4.498665 28 1 0 4.025255 2.478216 2.994501 29 6 0 -1.416864 0.134368 -0.597088 30 1 0 -2.192398 -0.637951 -0.499356 31 1 0 -1.937918 1.070290 -0.841518 32 1 0 -0.782439 -0.131504 -1.449738 33 1 0 -1.177786 0.534964 1.559236 34 1 0 1.231882 -0.216295 -0.161301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337650 0.000000 3 C 2.562099 1.515951 0.000000 4 H 3.358791 2.114640 1.101949 0.000000 5 C 3.390624 2.521994 1.549199 2.140959 0.000000 6 H 3.701942 2.740568 2.197410 2.495398 1.097520 7 H 4.387423 3.480733 2.201253 2.481880 1.096395 8 H 3.271303 2.823712 2.194547 3.067171 1.095927 9 Si 3.401011 2.937542 1.922222 2.417148 2.890584 10 C 3.738364 3.857934 3.188241 4.044074 3.580420 11 H 4.739425 4.868178 4.119657 4.848907 4.530156 12 H 3.250500 3.743038 3.515283 4.464121 4.036717 13 H 4.048838 4.109926 3.353116 4.273096 3.242486 14 C 3.756464 3.517485 3.124306 3.286633 4.503213 15 H 4.672919 4.559984 4.081428 4.261595 5.340542 16 H 4.233805 3.736397 3.333135 3.129178 4.786659 17 H 3.165461 3.250910 3.343935 3.664076 4.769513 18 C 5.182374 4.453039 3.062140 3.042080 3.523291 19 C 5.924022 5.007091 3.673629 3.210007 4.283464 20 C 7.273854 6.311132 4.922230 4.395059 5.281603 21 C 7.931692 7.049456 5.573073 5.240621 5.627458 22 C 7.413127 6.683430 5.201715 5.147754 5.081216 23 C 6.092274 5.466045 4.038164 4.177666 4.034351 24 H 5.954298 5.519741 4.197109 4.596225 4.012975 25 H 8.176145 7.515333 6.043686 6.083730 5.736520 26 H 9.000759 8.088368 6.606423 6.222306 6.582063 27 H 7.950627 6.918456 5.611559 4.920733 6.051433 28 H 5.641463 4.674086 3.546408 2.882069 4.453120 29 C 1.502923 2.518686 3.958048 4.609617 4.697058 30 H 2.161196 3.236347 4.579952 5.345817 5.020204 31 H 2.161861 3.248701 4.613008 5.226838 5.539397 32 H 2.159331 2.668359 4.183575 4.620004 4.922233 33 H 1.090599 2.101561 2.812482 3.775095 3.528973 34 H 2.078541 1.093824 2.214660 2.350690 3.058734 6 7 8 9 10 6 H 0.000000 7 H 1.772056 0.000000 8 H 1.765526 1.775672 0.000000 9 Si 3.870001 3.033735 3.155689 0.000000 10 C 4.631960 3.762379 3.221982 1.897633 0.000000 11 H 5.610853 4.534976 4.215641 2.501813 1.096732 12 H 4.984130 4.463781 3.550800 2.515022 1.095753 13 H 4.270826 3.339731 2.661206 2.528015 1.096113 14 C 5.315338 4.780484 4.826301 1.893239 3.098611 15 H 6.235247 5.492314 5.580568 2.503653 3.281101 16 H 5.465126 5.012878 5.318794 2.514690 4.061093 17 H 5.496099 5.262665 4.967573 2.503663 3.341867 18 C 4.455044 3.030743 4.011191 1.898906 3.081358 19 C 5.012471 3.756133 5.009901 2.883387 4.392682 20 C 5.933682 4.546950 6.018419 4.197726 5.512711 21 C 6.340372 4.731147 6.206535 4.730807 5.644443 22 C 5.918288 4.180234 5.442928 4.212796 4.707507 23 C 4.993939 3.304657 4.304003 2.904058 3.330346 24 H 5.031893 3.380053 3.997322 3.033099 2.808674 25 H 6.562659 4.792787 5.962312 5.059584 5.236671 26 H 7.230388 5.631539 7.169068 5.817875 6.686129 27 H 6.588337 5.355869 6.878880 5.037554 6.488265 28 H 5.066001 4.141769 5.270823 2.997522 4.754527 29 C 4.776088 5.750906 4.532646 4.858744 5.096241 30 H 5.041362 6.093917 4.649068 5.501373 5.433145 31 H 5.733577 6.544822 5.375407 5.177804 5.348109 32 H 4.789417 5.982548 4.942985 5.367165 5.893860 33 H 4.088484 4.414602 3.169301 3.080974 2.910550 34 H 2.902444 3.990528 3.537587 3.837114 4.931820 11 12 13 14 15 11 H 0.000000 12 H 1.764948 0.000000 13 H 1.769341 1.766452 0.000000 14 C 3.368831 3.252098 4.062464 0.000000 15 H 3.185213 3.474882 4.322930 1.096330 0.000000 16 H 4.350705 4.288824 4.940515 1.096463 1.768708 17 H 3.744797 3.127382 4.315019 1.095408 1.775093 18 C 3.209727 4.040277 3.387434 3.086080 3.311859 19 C 4.501087 5.264877 4.768394 3.481726 3.716253 20 C 5.481745 6.468112 5.765644 4.809624 4.895444 21 C 5.478212 6.695186 5.712103 5.637543 5.610998 22 C 4.485481 5.796715 4.631377 5.413363 5.360727 23 C 3.219065 4.416508 3.314467 4.273058 4.307317 24 H 2.640571 3.894144 2.570064 4.556256 4.562387 25 H 4.920130 6.326851 5.008831 6.338918 6.223509 26 H 6.467954 7.747606 6.708853 6.677151 6.604187 27 H 6.473944 7.396888 6.791037 5.401803 5.497548 28 H 4.972384 5.467628 5.262053 3.121715 3.507071 29 C 6.050989 4.426971 5.402118 4.905870 5.786907 30 H 6.403543 4.695304 5.572236 5.765537 6.595433 31 H 6.182520 4.557679 5.820585 4.856107 5.623096 32 H 6.874401 5.341069 6.180192 5.364162 6.329996 33 H 3.875588 2.252403 3.258250 3.551682 4.293034 34 H 5.926969 4.831225 5.157031 4.228418 5.315098 16 17 18 19 20 16 H 0.000000 17 H 1.765969 0.000000 18 C 3.289028 4.045036 0.000000 19 C 3.227952 4.515660 1.408470 0.000000 20 C 4.506528 5.869408 2.448150 1.395215 0.000000 21 C 5.551771 6.694061 2.832136 2.417244 1.396389 22 C 5.596763 6.401101 2.447277 2.782162 2.412460 23 C 4.623928 5.184098 1.406838 2.402486 2.783744 24 H 5.119838 5.326285 2.164007 3.396498 3.871168 25 H 6.608249 7.291579 3.426885 3.869488 3.399873 26 H 6.539106 7.745255 3.919229 3.403678 2.158337 27 H 4.902279 6.445004 3.428214 2.155044 1.087344 28 H 2.558192 4.090296 2.166630 1.088739 2.140647 29 C 5.294548 4.101114 6.655527 7.319417 8.678868 30 H 6.253642 4.983187 7.288995 8.074572 9.411085 31 H 5.271099 3.893733 7.034557 7.674598 9.062671 32 H 5.546580 4.617116 7.048480 7.544298 8.873047 33 H 4.280071 2.984112 4.928853 5.867983 7.208275 34 H 4.198821 3.948939 5.156356 5.478896 6.722764 21 22 23 24 25 21 C 0.000000 22 C 1.395157 0.000000 23 C 2.418404 1.396866 0.000000 24 H 3.394215 2.142279 1.087635 0.000000 25 H 2.156163 1.087345 2.155810 2.459681 0.000000 26 H 1.087094 2.157601 3.405068 4.290202 2.487244 27 H 2.157247 3.399660 3.871069 4.958507 4.301043 28 H 3.393879 3.870673 3.397417 4.310191 4.958015 29 C 9.399249 8.913096 7.593267 7.438967 9.678457 30 H 10.022599 9.422897 8.086973 7.806254 10.105359 31 H 9.826071 9.356627 8.016807 7.867397 10.141673 32 H 9.689347 9.329175 8.072519 8.029631 10.145492 33 H 7.729345 7.061700 5.686360 5.398635 7.747622 34 H 7.571018 7.356837 6.236817 6.399062 8.228189 26 27 28 29 30 26 H 0.000000 27 H 2.487863 0.000000 28 H 4.289339 2.458058 0.000000 29 C 10.465041 9.291840 6.928910 0.000000 30 H 11.085156 10.086395 7.783106 1.098854 0.000000 31 H 10.903192 9.654581 7.228881 1.098723 1.760659 32 H 10.729124 9.388418 7.048107 1.095534 1.774175 33 H 8.809730 7.985175 5.736536 2.206212 2.577396 34 H 8.566266 7.197106 5.002240 2.707163 3.466665 31 32 33 34 31 H 0.000000 32 H 1.774647 0.000000 33 H 2.574489 3.107154 0.000000 34 H 3.487926 2.392644 3.054691 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2744630 0.3017745 0.2994764 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3592124820 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001055 0.000498 0.001277 Rot= 1.000000 -0.000063 -0.000125 -0.000077 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938479477 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003484 -0.000407446 0.000074259 2 6 0.000076060 0.000507603 -0.000123508 3 6 -0.000094817 0.000287643 0.000087622 4 1 0.000049991 -0.000363765 -0.000049678 5 6 -0.000043966 -0.000037053 0.000036752 6 1 0.000002852 -0.000009567 -0.000009749 7 1 -0.000006346 0.000001640 -0.000003759 8 1 0.000009472 -0.000004135 0.000004464 9 14 0.000007443 -0.000059173 0.000040225 10 6 0.000011424 0.000042186 -0.000051839 11 1 0.000003521 0.000002287 0.000007257 12 1 0.000000650 -0.000021160 -0.000002086 13 1 0.000000359 0.000000066 0.000000921 14 6 0.000003865 0.000002836 -0.000034507 15 1 -0.000004271 0.000007303 0.000000803 16 1 0.000000411 -0.000001683 0.000003933 17 1 0.000000885 0.000003935 0.000002719 18 6 0.000006217 0.000024916 0.000005589 19 6 -0.000022016 -0.000000310 -0.000003945 20 6 0.000003829 -0.000004036 0.000012726 21 6 0.000005384 0.000001359 -0.000006122 22 6 -0.000016321 0.000002812 -0.000001430 23 6 -0.000000259 -0.000004751 0.000009812 24 1 -0.000006524 0.000010440 -0.000006556 25 1 0.000000532 0.000004504 0.000002739 26 1 -0.000002112 0.000000986 0.000004491 27 1 0.000000013 -0.000000465 0.000005578 28 1 0.000002858 -0.000001414 -0.000002801 29 6 -0.000036720 -0.000026228 -0.000007254 30 1 0.000008367 0.000004119 -0.000002458 31 1 0.000011719 0.000002274 -0.000002358 32 1 0.000007366 0.000002274 -0.000001680 33 1 -0.000001766 0.000029574 0.000012853 34 1 0.000018414 0.000002430 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507603 RMS 0.000083404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291099 RMS 0.000036854 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 42 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.84D-06 DEPred=-2.77D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 1.1794D+00 8.9044D-02 Trust test= 1.03D+00 RLast= 2.97D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00082 0.00121 0.00158 0.00254 0.00268 Eigenvalues --- 0.00330 0.00886 0.01213 0.01976 0.02024 Eigenvalues --- 0.02093 0.02135 0.02157 0.02426 0.02503 Eigenvalues --- 0.02553 0.02644 0.02736 0.02858 0.03092 Eigenvalues --- 0.03264 0.03482 0.03647 0.04147 0.04218 Eigenvalues --- 0.05012 0.05141 0.05321 0.05378 0.05406 Eigenvalues --- 0.07013 0.07134 0.08420 0.08696 0.11559 Eigenvalues --- 0.11849 0.12041 0.12450 0.12623 0.12891 Eigenvalues --- 0.13716 0.14012 0.14159 0.14376 0.14767 Eigenvalues --- 0.14853 0.15262 0.15650 0.15955 0.16014 Eigenvalues --- 0.16032 0.16100 0.16162 0.16579 0.16748 Eigenvalues --- 0.17249 0.18418 0.18701 0.19298 0.19553 Eigenvalues --- 0.19813 0.21290 0.21878 0.22085 0.23402 Eigenvalues --- 0.28194 0.31888 0.32154 0.33417 0.33625 Eigenvalues --- 0.33788 0.33822 0.33911 0.33926 0.33948 Eigenvalues --- 0.34005 0.34080 0.34184 0.34322 0.34413 Eigenvalues --- 0.34670 0.34964 0.35075 0.35124 0.35131 Eigenvalues --- 0.35165 0.35175 0.35743 0.36672 0.41457 Eigenvalues --- 0.41547 0.45479 0.45802 0.46766 0.59972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.23207659D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02867 -0.02867 Iteration 1 RMS(Cart)= 0.00090149 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52779 -0.00004 0.00000 -0.00007 -0.00007 2.52772 R2 2.84011 0.00002 0.00001 0.00005 0.00006 2.84017 R3 2.06093 0.00002 0.00001 0.00004 0.00005 2.06098 R4 2.86473 -0.00001 -0.00002 0.00007 0.00004 2.86478 R5 2.06703 0.00001 0.00000 0.00001 0.00002 2.06705 R6 2.08238 -0.00002 0.00000 -0.00006 -0.00006 2.08232 R7 2.92756 0.00005 0.00000 0.00015 0.00015 2.92771 R8 3.63247 -0.00002 0.00000 -0.00006 -0.00006 3.63241 R9 2.07401 0.00002 0.00000 0.00004 0.00004 2.07405 R10 2.07189 -0.00001 0.00000 -0.00002 -0.00002 2.07187 R11 2.07100 -0.00001 0.00000 -0.00004 -0.00004 2.07096 R12 3.58601 -0.00004 -0.00002 -0.00019 -0.00022 3.58579 R13 3.57770 0.00002 0.00000 0.00012 0.00012 3.57782 R14 3.58841 0.00000 -0.00001 -0.00006 -0.00007 3.58835 R15 2.07252 0.00001 0.00000 0.00003 0.00003 2.07255 R16 2.07067 0.00000 0.00000 -0.00002 -0.00002 2.07065 R17 2.07135 0.00000 0.00000 0.00002 0.00002 2.07138 R18 2.07176 0.00001 0.00000 0.00003 0.00004 2.07180 R19 2.07202 -0.00001 0.00000 -0.00001 -0.00001 2.07201 R20 2.07002 0.00000 0.00000 -0.00003 -0.00002 2.07000 R21 2.66162 -0.00001 0.00000 -0.00002 -0.00002 2.66160 R22 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R23 2.63657 0.00001 0.00000 0.00002 0.00002 2.63660 R24 2.05742 0.00000 0.00000 0.00001 0.00001 2.05743 R25 2.63879 -0.00001 0.00000 -0.00001 -0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00001 0.00001 2.63647 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05533 0.00000 0.00000 -0.00001 -0.00001 2.05532 R32 2.07653 -0.00001 0.00000 -0.00003 -0.00003 2.07650 R33 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R34 2.07026 0.00000 0.00000 0.00001 0.00001 2.07027 A1 2.17847 0.00003 -0.00002 0.00013 0.00012 2.17859 A2 2.08611 -0.00002 0.00004 -0.00008 -0.00004 2.08606 A3 2.01853 -0.00001 -0.00002 -0.00005 -0.00007 2.01845 A4 2.22779 -0.00006 0.00007 -0.00021 -0.00014 2.22765 A5 2.04436 0.00004 -0.00001 0.00021 0.00020 2.04456 A6 2.00999 0.00002 -0.00006 -0.00001 -0.00007 2.00992 A7 1.86203 0.00000 0.00002 -0.00018 -0.00016 1.86187 A8 1.93255 -0.00004 0.00001 -0.00019 -0.00018 1.93237 A9 2.04016 0.00002 -0.00003 -0.00005 -0.00008 2.04008 A10 1.85868 -0.00009 -0.00003 0.00020 0.00017 1.85885 A11 1.79294 0.00010 0.00003 0.00023 0.00026 1.79320 A12 1.96011 0.00002 0.00000 0.00004 0.00004 1.96014 A13 1.93901 -0.00001 -0.00001 -0.00007 -0.00008 1.93893 A14 1.94553 0.00000 0.00000 -0.00005 -0.00005 1.94548 A15 1.93671 0.00002 0.00002 0.00008 0.00010 1.93681 A16 1.88053 0.00000 -0.00001 0.00004 0.00003 1.88056 A17 1.87104 0.00000 0.00000 0.00002 0.00002 1.87106 A18 1.88813 0.00000 0.00000 -0.00001 -0.00002 1.88812 A19 1.97497 -0.00001 -0.00005 -0.00015 -0.00021 1.97476 A20 1.91878 -0.00001 0.00000 -0.00001 -0.00001 1.91877 A21 1.85914 0.00002 -0.00001 0.00034 0.00033 1.85947 A22 1.91372 0.00000 0.00000 -0.00009 -0.00009 1.91364 A23 1.89385 0.00000 0.00006 -0.00001 0.00005 1.89390 A24 1.90135 -0.00001 0.00000 -0.00007 -0.00007 1.90128 A25 1.92796 0.00000 0.00003 0.00006 0.00009 1.92805 A26 1.94591 0.00001 -0.00004 0.00021 0.00018 1.94609 A27 1.96256 -0.00001 0.00000 -0.00012 -0.00012 1.96244 A28 1.87135 0.00001 0.00001 0.00010 0.00011 1.87146 A29 1.87767 0.00000 0.00000 -0.00010 -0.00009 1.87758 A30 1.87443 -0.00001 0.00000 -0.00016 -0.00017 1.87426 A31 1.93585 0.00000 0.00000 -0.00011 -0.00010 1.93574 A32 1.95005 0.00000 0.00001 0.00000 0.00000 1.95005 A33 1.93671 0.00000 0.00001 0.00009 0.00010 1.93680 A34 1.87676 0.00000 0.00000 -0.00003 -0.00003 1.87673 A35 1.88797 0.00000 -0.00001 -0.00005 -0.00005 1.88791 A36 1.87368 0.00000 -0.00001 0.00010 0.00009 1.87376 A37 2.10517 0.00000 -0.00002 -0.00002 -0.00004 2.10513 A38 2.13310 -0.00001 0.00002 -0.00002 0.00000 2.13311 A39 2.04481 0.00001 0.00000 0.00003 0.00003 2.04485 A40 2.12341 -0.00001 0.00000 -0.00003 -0.00003 2.12338 A41 2.09127 0.00000 0.00000 0.00003 0.00003 2.09130 A42 2.06850 0.00000 0.00000 -0.00001 0.00000 2.06850 A43 2.09389 0.00000 0.00000 0.00001 0.00001 2.09389 A44 2.09371 0.00000 0.00000 0.00001 0.00001 2.09372 A45 2.09559 0.00000 0.00000 -0.00002 -0.00002 2.09557 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09834 0.00000 0.00000 0.00000 0.00000 2.09833 A49 2.09503 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09563 0.00000 0.00000 -0.00003 -0.00003 2.09560 A51 2.09253 0.00001 0.00000 0.00004 0.00004 2.09256 A52 2.12211 0.00000 0.00000 -0.00001 -0.00001 2.12210 A53 2.09087 -0.00001 0.00000 -0.00007 -0.00006 2.09081 A54 2.07020 0.00001 0.00000 0.00008 0.00008 2.07028 A55 1.94408 0.00000 0.00000 0.00004 0.00004 1.94412 A56 1.94515 -0.00001 0.00000 -0.00008 -0.00008 1.94507 A57 1.94501 0.00000 0.00000 -0.00002 -0.00002 1.94499 A58 1.85854 0.00001 0.00000 0.00006 0.00006 1.85859 A59 1.88321 0.00000 0.00000 0.00005 0.00005 1.88326 A60 1.88411 0.00000 0.00000 -0.00004 -0.00004 1.88407 D1 -3.09061 0.00009 -0.00001 0.00035 0.00034 -3.09026 D2 -0.00068 -0.00007 -0.00002 0.00000 -0.00002 -0.00071 D3 0.03636 0.00009 -0.00003 0.00076 0.00073 0.03710 D4 3.12628 -0.00006 -0.00005 0.00041 0.00036 3.12665 D5 2.08539 0.00000 -0.00001 0.00026 0.00025 2.08565 D6 -2.12483 0.00001 -0.00001 0.00031 0.00030 -2.12453 D7 -0.01878 0.00000 -0.00001 0.00018 0.00018 -0.01860 D8 -1.04208 0.00000 0.00002 -0.00014 -0.00012 -1.04220 D9 1.03088 0.00000 0.00001 -0.00009 -0.00008 1.03080 D10 3.13693 -0.00001 0.00002 -0.00021 -0.00020 3.13673 D11 -2.70526 -0.00029 0.00000 0.00000 0.00000 -2.70526 D12 1.56226 -0.00016 0.00002 -0.00004 -0.00002 1.56224 D13 -0.71209 -0.00015 0.00004 0.00013 0.00017 -0.71192 D14 0.48714 -0.00014 0.00002 0.00034 0.00036 0.48749 D15 -1.52853 -0.00001 0.00003 0.00030 0.00033 -1.52820 D16 2.48030 0.00000 0.00005 0.00047 0.00053 2.48083 D17 0.94437 -0.00002 0.00005 -0.00033 -0.00028 0.94410 D18 3.04202 -0.00003 0.00004 -0.00037 -0.00033 3.04169 D19 -1.13543 -0.00003 0.00005 -0.00036 -0.00032 -1.13575 D20 -1.07338 0.00005 0.00004 -0.00014 -0.00010 -1.07348 D21 1.02427 0.00005 0.00003 -0.00017 -0.00015 1.02412 D22 3.13000 0.00005 0.00003 -0.00017 -0.00014 3.12986 D23 -3.02301 -0.00003 0.00002 -0.00054 -0.00052 -3.02353 D24 -0.92537 -0.00003 0.00001 -0.00058 -0.00057 -0.92594 D25 1.18037 -0.00003 0.00002 -0.00057 -0.00056 1.17981 D26 1.30509 -0.00004 0.00009 0.00022 0.00031 1.30540 D27 -0.84112 -0.00003 0.00013 0.00045 0.00058 -0.84054 D28 -2.89863 -0.00003 0.00014 0.00034 0.00047 -2.89815 D29 -2.94656 0.00004 0.00013 0.00013 0.00026 -2.94630 D30 1.19042 0.00004 0.00016 0.00036 0.00052 1.19094 D31 -0.86709 0.00004 0.00017 0.00025 0.00042 -0.86667 D32 -0.95628 -0.00001 0.00011 0.00050 0.00061 -0.95567 D33 -3.10249 0.00000 0.00014 0.00073 0.00088 -3.10161 D34 1.12318 0.00000 0.00015 0.00062 0.00077 1.12396 D35 2.95502 0.00001 0.00024 0.00168 0.00192 2.95693 D36 -1.24925 0.00002 0.00024 0.00199 0.00223 -1.24702 D37 0.85713 0.00001 0.00021 0.00184 0.00205 0.85919 D38 -1.17916 -0.00001 0.00020 0.00149 0.00169 -1.17747 D39 0.89976 0.00001 0.00021 0.00180 0.00201 0.90177 D40 3.00614 0.00000 0.00018 0.00165 0.00183 3.00797 D41 0.89567 -0.00001 0.00024 0.00135 0.00159 0.89726 D42 2.97459 0.00000 0.00024 0.00166 0.00191 2.97650 D43 -1.20221 -0.00001 0.00021 0.00152 0.00173 -1.20048 D44 -3.11488 -0.00001 0.00004 -0.00044 -0.00040 -3.11528 D45 -1.02113 -0.00002 0.00004 -0.00055 -0.00050 -1.02163 D46 1.06929 -0.00001 0.00004 -0.00036 -0.00032 1.06897 D47 0.98649 0.00000 0.00011 -0.00017 -0.00007 0.98642 D48 3.08023 0.00000 0.00011 -0.00028 -0.00017 3.08006 D49 -1.11252 0.00001 0.00011 -0.00010 0.00001 -1.11252 D50 -1.08371 0.00001 0.00003 -0.00007 -0.00004 -1.08375 D51 1.01004 0.00000 0.00004 -0.00018 -0.00014 1.00989 D52 3.10047 0.00001 0.00003 0.00000 0.00003 3.10050 D53 1.25831 0.00000 -0.00005 -0.00055 -0.00060 1.25771 D54 -1.86746 0.00000 -0.00003 -0.00044 -0.00047 -1.86793 D55 -2.89328 0.00000 -0.00009 -0.00054 -0.00063 -2.89391 D56 0.26414 0.00000 -0.00006 -0.00044 -0.00050 0.26364 D57 -0.81067 0.00000 -0.00005 -0.00069 -0.00074 -0.81140 D58 2.34675 0.00000 -0.00002 -0.00058 -0.00061 2.34614 D59 -3.12476 0.00000 0.00003 0.00018 0.00021 -3.12455 D60 0.02119 0.00000 0.00003 0.00012 0.00015 0.02134 D61 0.00178 0.00000 0.00000 0.00009 0.00009 0.00187 D62 -3.13545 0.00000 0.00001 0.00002 0.00003 -3.13543 D63 3.12409 0.00000 -0.00003 -0.00018 -0.00021 3.12388 D64 -0.01979 0.00000 -0.00003 -0.00021 -0.00024 -0.02002 D65 -0.00219 0.00000 -0.00001 -0.00008 -0.00009 -0.00228 D66 3.13711 0.00000 0.00000 -0.00011 -0.00011 3.13700 D67 -0.00032 0.00000 0.00000 -0.00002 -0.00002 -0.00034 D68 -3.13949 0.00000 0.00001 -0.00001 0.00000 -3.13950 D69 3.13698 0.00000 0.00000 0.00004 0.00004 3.13702 D70 -0.00220 0.00000 0.00000 0.00005 0.00006 -0.00214 D71 -0.00081 0.00000 0.00000 -0.00005 -0.00005 -0.00087 D72 -3.14071 0.00000 0.00000 -0.00002 -0.00002 -3.14073 D73 3.13836 0.00000 -0.00001 -0.00006 -0.00007 3.13829 D74 -0.00154 0.00000 -0.00001 -0.00003 -0.00004 -0.00157 D75 0.00041 0.00000 0.00000 0.00006 0.00006 0.00047 D76 -3.13954 0.00000 0.00000 0.00002 0.00002 -3.13952 D77 3.14031 0.00000 0.00000 0.00002 0.00002 3.14033 D78 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00034 D79 0.00114 0.00000 0.00000 0.00001 0.00001 0.00116 D80 -3.13819 0.00000 0.00000 0.00004 0.00004 -3.13815 D81 3.14110 0.00000 0.00000 0.00005 0.00005 3.14115 D82 0.00176 0.00000 0.00000 0.00008 0.00008 0.00184 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006013 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-1.191249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612458 0.267273 0.665667 2 6 0 0.706804 0.065625 0.755624 3 6 0 1.568853 0.120743 2.001422 4 1 0 2.591838 0.358337 1.667850 5 6 0 1.639330 -1.269712 2.681081 6 1 0 1.970672 -2.039449 1.972341 7 1 0 2.339308 -1.268839 3.524937 8 1 0 0.654827 -1.574466 3.053760 9 14 0 1.194417 1.528023 3.256083 10 6 0 -0.378824 1.222424 4.272006 11 1 0 -0.450819 1.944748 5.094147 12 1 0 -1.280568 1.336374 3.660025 13 1 0 -0.405260 0.218152 4.710448 14 6 0 1.053607 3.182840 2.347047 15 1 0 0.866410 4.001654 3.051662 16 1 0 1.971347 3.423452 1.797428 17 1 0 0.233611 3.162775 1.621033 18 6 0 2.674263 1.601330 4.443683 19 6 0 3.916045 2.106680 4.011998 20 6 0 5.023037 2.152008 4.860037 21 6 0 4.915265 1.689374 6.173139 22 6 0 3.696589 1.184824 6.627821 23 6 0 2.593651 1.143883 5.771626 24 1 0 1.653977 0.748964 6.151082 25 1 0 3.603307 0.824278 7.649399 26 1 0 5.775283 1.723766 6.837190 27 1 0 5.968228 2.549683 4.498395 28 1 0 4.025421 2.477600 2.994244 29 6 0 -1.416760 0.135127 -0.597071 30 1 0 -2.192781 -0.636639 -0.499018 31 1 0 -1.937175 1.071358 -0.841679 32 1 0 -0.782605 -0.131356 -1.449736 33 1 0 -1.177143 0.536394 1.559071 34 1 0 1.232180 -0.216600 -0.161328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337612 0.000000 3 C 2.561997 1.515975 0.000000 4 H 3.358597 2.114519 1.101917 0.000000 5 C 3.390393 2.521927 1.549280 2.141134 0.000000 6 H 3.701476 2.740274 2.197438 2.495584 1.097540 7 H 4.387253 3.480655 2.201281 2.481985 1.096387 8 H 3.271239 2.823833 2.194674 3.067326 1.095906 9 Si 3.400667 2.937460 1.922190 2.417320 2.890657 10 C 3.737991 3.857682 3.187899 4.043898 3.579767 11 H 4.738299 4.867646 4.119590 4.849121 4.530382 12 H 3.248927 3.741657 3.513961 4.463278 4.034330 13 H 4.050382 4.111032 3.353421 4.273131 3.242286 14 C 3.755441 3.517090 3.124319 3.287138 4.503317 15 H 4.671789 4.559560 4.081409 4.262135 5.340602 16 H 4.233012 3.736231 3.333391 3.129972 4.787156 17 H 3.164251 3.250413 3.343879 3.664465 4.769349 18 C 5.182243 4.453208 3.062468 3.042544 3.524306 19 C 5.923570 5.006906 3.673646 3.210180 4.284250 20 C 7.273497 6.311028 4.922307 4.395229 5.282565 21 C 7.931603 7.049622 5.573356 5.240954 5.628713 22 C 7.413303 6.683870 5.202221 5.148288 5.082698 23 C 6.092486 5.466544 4.038746 4.178285 4.035795 24 H 5.954706 5.520422 4.197808 4.596906 4.014496 25 H 8.176517 7.515944 6.044304 6.084332 5.738134 26 H 9.000683 8.088533 6.606693 6.222604 6.583332 27 H 7.950133 6.918198 5.611517 4.920771 6.052253 28 H 5.640721 4.673570 3.546152 2.881971 4.453521 29 C 1.502955 2.518757 3.958062 4.609615 4.696758 30 H 2.161243 3.236494 4.579925 5.345828 5.019849 31 H 2.161833 3.248615 4.612930 5.226672 5.539119 32 H 2.159348 2.668473 4.183706 4.620174 4.921917 33 H 1.090626 2.101524 2.812283 3.774753 3.528944 34 H 2.078640 1.093834 2.214641 2.350556 3.058448 6 7 8 9 10 6 H 0.000000 7 H 1.772085 0.000000 8 H 1.765538 1.775638 0.000000 9 Si 3.870067 3.034057 3.155555 0.000000 10 C 4.631242 3.762014 3.221048 1.897518 0.000000 11 H 5.610982 4.535898 4.215507 2.501787 1.096746 12 H 4.981468 4.461938 3.547717 2.515044 1.095740 13 H 4.270719 3.339047 2.661179 2.527826 1.096126 14 C 5.315422 4.780993 4.826015 1.893302 3.098476 15 H 6.235322 5.492860 5.580132 2.503642 3.280848 16 H 5.465700 5.013709 5.318907 2.514745 4.060955 17 H 5.495810 5.262890 4.967049 2.503787 3.341810 18 C 4.456213 3.032188 4.011942 1.898871 3.081295 19 C 5.013488 3.757321 5.010448 2.883316 4.392654 20 C 5.934984 4.548306 6.019177 4.197661 5.512713 21 C 6.342038 4.732817 6.207616 4.730746 5.644442 22 C 5.920153 4.182172 5.444254 4.212750 4.707469 23 C 4.995625 3.306589 4.305258 2.904027 3.330260 24 H 5.033628 3.381988 3.998753 3.033010 2.808446 25 H 6.564709 4.794791 5.963840 5.059568 5.236666 26 H 7.232123 5.633172 7.170198 5.817816 6.686146 27 H 6.589501 5.357032 6.879520 5.037500 6.488292 28 H 5.066557 4.142514 5.271022 2.997472 4.754525 29 C 4.775495 5.750663 4.532411 4.858518 5.095825 30 H 5.040816 6.093580 4.648723 5.500878 5.432240 31 H 5.732983 6.544629 5.375250 5.177554 5.347995 32 H 4.788733 5.982272 4.942697 5.367204 5.893563 33 H 4.088337 4.414626 3.169533 3.080174 2.909977 34 H 2.901843 3.990174 3.537503 3.837165 4.931589 11 12 13 14 15 11 H 0.000000 12 H 1.765023 0.000000 13 H 1.769303 1.766344 0.000000 14 C 3.367897 3.252955 4.062429 0.000000 15 H 3.183975 3.476109 4.322453 1.096349 0.000000 16 H 4.349920 4.289535 4.940434 1.096458 1.768702 17 H 3.743602 3.128253 4.315489 1.095396 1.775063 18 C 3.210479 4.040422 3.386415 3.086030 3.311738 19 C 4.501863 5.265172 4.767394 3.481915 3.716644 20 C 5.482779 6.468440 5.764424 4.809793 4.895810 21 C 5.479443 6.695423 5.710687 5.637537 5.611015 22 C 4.486717 5.796798 4.629896 5.413173 5.360350 23 C 3.220118 4.416501 3.313086 4.272800 4.306788 24 H 2.641434 3.893837 2.568588 4.555752 4.561431 25 H 4.921453 6.326893 5.007337 6.338668 6.222982 26 H 6.469265 7.747870 6.707386 6.677163 6.604244 27 H 6.474954 7.397299 6.789871 5.402100 5.498164 28 H 4.972952 5.468014 5.261311 3.122163 3.507903 29 C 6.049606 4.425428 5.403682 4.905007 5.785858 30 H 6.401679 4.692820 5.573548 5.764333 6.593917 31 H 6.181108 4.557051 5.822443 4.855008 5.621817 32 H 6.873332 5.339649 6.181618 5.363872 6.329581 33 H 3.873987 2.250483 3.260101 3.549764 4.290916 34 H 5.926545 4.829946 5.157947 4.228478 5.315144 16 17 18 19 20 16 H 0.000000 17 H 1.766010 0.000000 18 C 3.288903 4.045027 0.000000 19 C 3.228011 4.515791 1.408457 0.000000 20 C 4.506546 5.869531 2.448129 1.395226 0.000000 21 C 5.551624 6.694062 2.832112 2.417254 1.396382 22 C 5.596482 6.400971 2.447261 2.782177 2.412461 23 C 4.623629 5.183930 1.406837 2.402498 2.783743 24 H 5.119366 5.325905 2.163960 3.396473 3.871162 25 H 6.607916 7.291406 3.426886 3.869502 3.399859 26 H 6.538965 7.745268 3.919208 3.403690 2.158333 27 H 4.902424 6.445225 3.428203 2.155062 1.087344 28 H 2.558559 4.090598 2.166645 1.088746 2.140662 29 C 5.293956 4.100045 6.655480 7.319108 8.678642 30 H 6.252836 4.981721 7.288821 8.074207 9.410848 31 H 5.270083 3.892466 7.034293 7.673999 9.062115 32 H 5.546618 4.616667 7.048724 7.544312 8.873131 33 H 4.278423 2.981936 4.928326 5.867129 7.207553 34 H 4.199175 3.948940 5.156607 5.478815 6.722723 21 22 23 24 25 21 C 0.000000 22 C 1.395162 0.000000 23 C 2.418402 1.396860 0.000000 24 H 3.394239 2.142316 1.087628 0.000000 25 H 2.156147 1.087344 2.155825 2.459779 0.000000 26 H 1.087096 2.157606 3.405066 4.290239 2.487216 27 H 2.157227 3.399653 3.871067 4.958501 4.301011 28 H 3.393891 3.870695 3.397443 4.310169 4.958036 29 C 9.399254 8.913320 7.593503 7.439340 9.678856 30 H 10.022591 9.423070 8.087099 7.806489 10.105722 31 H 9.825760 9.356581 8.016823 7.867593 10.141814 32 H 9.689633 9.329653 8.073004 8.030213 10.146118 33 H 7.728934 7.061583 5.686259 5.398795 7.747752 34 H 7.571217 7.357299 6.237344 6.399746 8.228798 26 27 28 29 30 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.289350 2.458082 0.000000 29 C 10.465061 9.291497 6.928351 0.000000 30 H 11.085193 10.086072 7.782505 1.098838 0.000000 31 H 10.902875 9.653872 7.228027 1.098724 1.760683 32 H 10.729423 9.388396 7.047887 1.095538 1.774196 33 H 8.809349 7.984315 5.735387 2.206214 2.577452 34 H 8.566450 7.196908 5.001854 2.707484 3.467106 31 32 33 34 31 H 0.000000 32 H 1.774623 0.000000 33 H 2.574381 3.107164 0.000000 34 H 3.488055 2.393036 3.054768 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2745738 0.3017627 0.2994750 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3619759307 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000185 0.000000 0.000006 Rot= 1.000000 -0.000004 0.000002 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938479611 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056675 -0.000377801 0.000056991 2 6 0.000103419 0.000480588 -0.000098615 3 6 -0.000118150 0.000259217 0.000077757 4 1 0.000075352 -0.000369081 -0.000030680 5 6 -0.000006596 -0.000005271 0.000007278 6 1 0.000001010 -0.000003587 0.000003830 7 1 0.000000500 -0.000001574 0.000003122 8 1 -0.000003460 0.000002082 0.000000085 9 14 0.000000142 -0.000010869 0.000005081 10 6 -0.000008686 0.000014948 -0.000003230 11 1 0.000001645 0.000001868 -0.000003501 12 1 0.000000237 -0.000002954 -0.000002578 13 1 0.000000967 0.000001317 -0.000000002 14 6 0.000008451 0.000002844 -0.000005833 15 1 0.000000729 0.000000508 -0.000004368 16 1 -0.000000225 -0.000001200 -0.000002873 17 1 0.000001185 -0.000001766 -0.000004909 18 6 0.000005202 0.000008292 -0.000002887 19 6 -0.000002820 -0.000001637 -0.000000651 20 6 0.000000296 0.000001841 0.000005400 21 6 0.000000090 0.000001737 -0.000001675 22 6 -0.000010331 0.000003452 0.000002073 23 6 -0.000001392 -0.000002635 0.000003522 24 1 -0.000003420 0.000004327 0.000000363 25 1 -0.000003560 0.000004643 0.000003257 26 1 -0.000003467 0.000000461 0.000003401 27 1 -0.000000004 -0.000001129 0.000002808 28 1 0.000000789 -0.000003466 0.000001272 29 6 -0.000004958 -0.000002756 -0.000003454 30 1 0.000005144 -0.000001309 0.000000285 31 1 0.000005158 -0.000001627 -0.000003767 32 1 0.000004558 -0.000002512 -0.000000116 33 1 0.000006510 0.000003064 -0.000005400 34 1 0.000002360 -0.000000012 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480588 RMS 0.000078722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293871 RMS 0.000035494 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 42 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.34D-07 DEPred=-1.19D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.45D-03 DXMaxT set to 7.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00079 0.00112 0.00151 0.00254 0.00271 Eigenvalues --- 0.00326 0.00910 0.01209 0.01956 0.02023 Eigenvalues --- 0.02093 0.02135 0.02158 0.02426 0.02504 Eigenvalues --- 0.02556 0.02644 0.02735 0.02887 0.03085 Eigenvalues --- 0.03252 0.03472 0.03618 0.04197 0.04347 Eigenvalues --- 0.04905 0.05140 0.05318 0.05367 0.05408 Eigenvalues --- 0.07005 0.07136 0.08535 0.08647 0.11548 Eigenvalues --- 0.11811 0.12044 0.12454 0.12594 0.12896 Eigenvalues --- 0.13755 0.14020 0.14253 0.14396 0.14736 Eigenvalues --- 0.14839 0.15260 0.15656 0.15937 0.16020 Eigenvalues --- 0.16039 0.16081 0.16172 0.16603 0.16801 Eigenvalues --- 0.17267 0.18284 0.18686 0.19342 0.19575 Eigenvalues --- 0.19745 0.21233 0.21877 0.22081 0.23386 Eigenvalues --- 0.28136 0.31986 0.32141 0.33414 0.33625 Eigenvalues --- 0.33763 0.33810 0.33917 0.33929 0.33951 Eigenvalues --- 0.33991 0.34087 0.34184 0.34346 0.34414 Eigenvalues --- 0.34669 0.34961 0.35109 0.35125 0.35130 Eigenvalues --- 0.35166 0.35189 0.35818 0.36899 0.41457 Eigenvalues --- 0.41545 0.45481 0.45806 0.46776 0.59920 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.53462580D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14073 -0.13969 -0.00104 Iteration 1 RMS(Cart)= 0.00052545 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52772 0.00000 -0.00001 0.00000 -0.00001 2.52771 R2 2.84017 0.00000 0.00001 0.00000 0.00001 2.84018 R3 2.06098 0.00000 0.00001 -0.00001 -0.00001 2.06098 R4 2.86478 0.00001 0.00001 0.00002 0.00003 2.86481 R5 2.06705 0.00000 0.00000 0.00001 0.00001 2.06705 R6 2.08232 0.00000 -0.00001 0.00000 0.00000 2.08232 R7 2.92771 0.00001 0.00002 0.00001 0.00003 2.92774 R8 3.63241 0.00000 -0.00001 -0.00001 -0.00002 3.63239 R9 2.07405 0.00000 0.00001 0.00000 0.00001 2.07406 R10 2.07187 0.00000 0.00000 0.00001 0.00001 2.07188 R11 2.07096 0.00000 -0.00001 0.00000 0.00000 2.07096 R12 3.58579 0.00000 -0.00003 0.00001 -0.00002 3.58577 R13 3.57782 0.00000 0.00002 0.00001 0.00003 3.57785 R14 3.58835 0.00000 -0.00001 0.00002 0.00001 3.58835 R15 2.07255 0.00000 0.00000 -0.00001 0.00000 2.07255 R16 2.07065 0.00000 0.00000 0.00000 -0.00001 2.07064 R17 2.07138 0.00000 0.00000 0.00000 0.00001 2.07139 R18 2.07180 0.00000 0.00001 0.00000 0.00000 2.07180 R19 2.07201 0.00000 0.00000 -0.00001 -0.00001 2.07200 R20 2.07000 0.00000 0.00000 0.00001 0.00001 2.07000 R21 2.66160 0.00000 0.00000 -0.00001 -0.00001 2.66159 R22 2.65854 0.00000 0.00000 0.00001 0.00001 2.65855 R23 2.63660 0.00000 0.00000 0.00000 0.00001 2.63660 R24 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R25 2.63878 0.00000 0.00000 0.00000 0.00000 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00000 0.00000 0.00001 0.00001 2.63648 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63968 0.00000 0.00000 -0.00001 -0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R32 2.07650 0.00000 0.00000 -0.00001 -0.00001 2.07649 R33 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R34 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 A1 2.17859 0.00001 0.00002 0.00004 0.00005 2.17864 A2 2.08606 -0.00001 0.00000 -0.00003 -0.00004 2.08603 A3 2.01845 0.00000 -0.00001 0.00000 -0.00002 2.01844 A4 2.22765 -0.00001 -0.00002 -0.00001 -0.00003 2.22762 A5 2.04456 0.00000 0.00003 -0.00001 0.00002 2.04458 A6 2.00992 0.00001 -0.00001 0.00003 0.00001 2.00994 A7 1.86187 0.00000 -0.00002 0.00006 0.00004 1.86191 A8 1.93237 -0.00004 -0.00002 -0.00002 -0.00005 1.93232 A9 2.04008 0.00004 -0.00001 0.00004 0.00002 2.04010 A10 1.85885 -0.00010 0.00002 0.00001 0.00004 1.85888 A11 1.79320 0.00010 0.00004 -0.00007 -0.00004 1.79317 A12 1.96014 0.00000 0.00001 -0.00001 -0.00001 1.96014 A13 1.93893 0.00000 -0.00001 0.00001 0.00000 1.93893 A14 1.94548 0.00000 -0.00001 0.00002 0.00001 1.94549 A15 1.93681 0.00000 0.00001 -0.00004 -0.00003 1.93678 A16 1.88056 0.00000 0.00000 -0.00002 -0.00002 1.88054 A17 1.87106 0.00000 0.00000 0.00001 0.00001 1.87107 A18 1.88812 0.00000 0.00000 0.00003 0.00003 1.88814 A19 1.97476 0.00000 -0.00003 0.00004 0.00001 1.97476 A20 1.91877 0.00000 0.00000 -0.00003 -0.00003 1.91874 A21 1.85947 0.00000 0.00005 -0.00005 0.00000 1.85947 A22 1.91364 0.00000 -0.00001 0.00002 0.00001 1.91364 A23 1.89390 0.00000 0.00001 -0.00003 -0.00002 1.89389 A24 1.90128 0.00000 -0.00001 0.00005 0.00004 1.90132 A25 1.92805 0.00000 0.00001 -0.00002 0.00000 1.92804 A26 1.94609 0.00000 0.00002 0.00006 0.00009 1.94617 A27 1.96244 -0.00001 -0.00002 -0.00007 -0.00009 1.96235 A28 1.87146 0.00000 0.00002 0.00004 0.00006 1.87152 A29 1.87758 0.00000 -0.00001 0.00000 -0.00002 1.87756 A30 1.87426 0.00000 -0.00002 0.00000 -0.00003 1.87424 A31 1.93574 0.00000 -0.00001 0.00002 0.00000 1.93575 A32 1.95005 0.00000 0.00000 0.00004 0.00004 1.95010 A33 1.93680 0.00000 0.00001 -0.00006 -0.00004 1.93676 A34 1.87673 0.00000 0.00000 0.00001 0.00001 1.87674 A35 1.88791 0.00000 -0.00001 0.00000 -0.00001 1.88790 A36 1.87376 0.00000 0.00001 -0.00001 0.00000 1.87376 A37 2.10513 0.00001 -0.00001 0.00002 0.00002 2.10515 A38 2.13311 -0.00001 0.00000 -0.00003 -0.00003 2.13308 A39 2.04485 0.00000 0.00000 0.00000 0.00001 2.04485 A40 2.12338 0.00000 0.00000 0.00000 -0.00001 2.12337 A41 2.09130 0.00000 0.00000 0.00000 0.00000 2.09131 A42 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 A43 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A44 2.09372 0.00000 0.00000 0.00000 0.00000 2.09373 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08713 0.00000 0.00000 0.00001 0.00001 2.08714 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09833 0.00000 0.00000 -0.00001 -0.00001 2.09832 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09560 0.00000 0.00000 0.00000 -0.00001 2.09559 A51 2.09256 0.00000 0.00001 0.00001 0.00001 2.09258 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09081 0.00000 -0.00001 0.00001 0.00000 2.09081 A54 2.07028 0.00000 0.00001 0.00000 0.00001 2.07028 A55 1.94412 0.00000 0.00001 -0.00002 -0.00001 1.94411 A56 1.94507 0.00000 -0.00001 0.00000 -0.00001 1.94506 A57 1.94499 0.00000 0.00000 -0.00001 -0.00001 1.94498 A58 1.85859 0.00000 0.00001 0.00002 0.00003 1.85862 A59 1.88326 0.00000 0.00001 0.00001 0.00002 1.88328 A60 1.88407 0.00000 -0.00001 0.00000 -0.00001 1.88406 D1 -3.09026 0.00007 0.00005 -0.00011 -0.00007 -3.09033 D2 -0.00071 -0.00007 0.00000 0.00005 0.00004 -0.00067 D3 0.03710 0.00008 0.00010 -0.00005 0.00005 0.03714 D4 3.12665 -0.00007 0.00005 0.00011 0.00016 3.12680 D5 2.08565 0.00000 0.00004 -0.00006 -0.00002 2.08562 D6 -2.12453 0.00000 0.00004 -0.00005 -0.00001 -2.12454 D7 -0.01860 0.00000 0.00002 -0.00006 -0.00003 -0.01863 D8 -1.04220 0.00000 -0.00002 -0.00012 -0.00014 -1.04234 D9 1.03080 0.00000 -0.00001 -0.00011 -0.00012 1.03068 D10 3.13673 0.00000 -0.00003 -0.00011 -0.00014 3.13659 D11 -2.70526 -0.00029 0.00000 0.00000 0.00000 -2.70526 D12 1.56224 -0.00015 0.00000 -0.00004 -0.00004 1.56219 D13 -0.71192 -0.00015 0.00003 -0.00003 0.00000 -0.71193 D14 0.48749 -0.00015 0.00005 -0.00016 -0.00011 0.48739 D15 -1.52820 -0.00001 0.00005 -0.00020 -0.00015 -1.52834 D16 2.48083 0.00000 0.00008 -0.00019 -0.00011 2.48072 D17 0.94410 -0.00003 -0.00004 0.00015 0.00011 0.94421 D18 3.04169 -0.00003 -0.00004 0.00014 0.00010 3.04179 D19 -1.13575 -0.00003 -0.00004 0.00016 0.00012 -1.13562 D20 -1.07348 0.00004 -0.00001 0.00008 0.00007 -1.07341 D21 1.02412 0.00004 -0.00002 0.00008 0.00006 1.02417 D22 3.12986 0.00005 -0.00002 0.00010 0.00008 3.12994 D23 -3.02353 -0.00001 -0.00007 0.00017 0.00010 -3.02344 D24 -0.92594 -0.00001 -0.00008 0.00016 0.00008 -0.92586 D25 1.17981 -0.00001 -0.00008 0.00018 0.00010 1.17991 D26 1.30540 -0.00003 0.00005 0.00037 0.00042 1.30582 D27 -0.84054 -0.00003 0.00009 0.00034 0.00043 -0.84011 D28 -2.89815 -0.00004 0.00007 0.00033 0.00040 -2.89775 D29 -2.94630 0.00005 0.00004 0.00041 0.00045 -2.94585 D30 1.19094 0.00005 0.00008 0.00038 0.00046 1.19141 D31 -0.86667 0.00005 0.00006 0.00037 0.00044 -0.86623 D32 -0.95567 -0.00001 0.00009 0.00038 0.00047 -0.95520 D33 -3.10161 -0.00001 0.00013 0.00035 0.00048 -3.10113 D34 1.12396 -0.00001 0.00011 0.00034 0.00046 1.12441 D35 2.95693 0.00000 0.00028 0.00057 0.00084 2.95778 D36 -1.24702 0.00000 0.00032 0.00064 0.00097 -1.24605 D37 0.85919 0.00000 0.00030 0.00063 0.00093 0.86012 D38 -1.17747 0.00000 0.00025 0.00057 0.00081 -1.17666 D39 0.90177 0.00000 0.00029 0.00065 0.00094 0.90270 D40 3.00797 0.00000 0.00026 0.00064 0.00090 3.00887 D41 0.89726 0.00000 0.00023 0.00062 0.00085 0.89811 D42 2.97650 0.00000 0.00028 0.00070 0.00097 2.97747 D43 -1.20048 0.00000 0.00025 0.00069 0.00094 -1.19955 D44 -3.11528 0.00000 -0.00005 0.00002 -0.00003 -3.11531 D45 -1.02163 0.00000 -0.00007 0.00008 0.00001 -1.02162 D46 1.06897 0.00000 -0.00004 0.00005 0.00001 1.06898 D47 0.98642 0.00000 -0.00001 -0.00002 -0.00003 0.98639 D48 3.08006 0.00000 -0.00002 0.00004 0.00002 3.08008 D49 -1.11252 0.00000 0.00000 0.00001 0.00002 -1.11250 D50 -1.08375 0.00000 0.00000 -0.00003 -0.00003 -1.08378 D51 1.00989 0.00000 -0.00002 0.00003 0.00001 1.00991 D52 3.10050 0.00000 0.00001 0.00001 0.00001 3.10051 D53 1.25771 0.00000 -0.00009 -0.00026 -0.00035 1.25736 D54 -1.86793 0.00000 -0.00007 -0.00024 -0.00030 -1.86823 D55 -2.89391 0.00000 -0.00009 -0.00026 -0.00035 -2.89426 D56 0.26364 0.00000 -0.00007 -0.00023 -0.00030 0.26334 D57 -0.81140 0.00000 -0.00011 -0.00023 -0.00033 -0.81174 D58 2.34614 0.00000 -0.00009 -0.00020 -0.00029 2.34586 D59 -3.12455 0.00000 0.00003 0.00000 0.00004 -3.12451 D60 0.02134 0.00000 0.00002 0.00000 0.00002 0.02136 D61 0.00187 0.00000 0.00001 -0.00002 -0.00001 0.00186 D62 -3.13543 0.00000 0.00000 -0.00003 -0.00003 -3.13545 D63 3.12388 0.00000 -0.00003 0.00000 -0.00003 3.12385 D64 -0.02002 0.00000 -0.00003 -0.00003 -0.00007 -0.02009 D65 -0.00228 0.00000 -0.00001 0.00003 0.00002 -0.00227 D66 3.13700 0.00000 -0.00002 0.00000 -0.00002 3.13698 D67 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00032 D68 -3.13950 0.00000 0.00000 -0.00001 -0.00001 -3.13950 D69 3.13702 0.00000 0.00001 0.00003 0.00004 3.13705 D70 -0.00214 0.00000 0.00001 0.00000 0.00001 -0.00213 D71 -0.00087 0.00000 -0.00001 -0.00002 -0.00003 -0.00090 D72 -3.14073 0.00000 0.00000 -0.00003 -0.00004 -3.14076 D73 3.13829 0.00000 -0.00001 0.00000 -0.00001 3.13828 D74 -0.00157 0.00000 -0.00001 -0.00001 -0.00001 -0.00158 D75 0.00047 0.00000 0.00001 0.00003 0.00004 0.00051 D76 -3.13952 0.00000 0.00000 0.00001 0.00001 -3.13951 D77 3.14033 0.00000 0.00000 0.00004 0.00004 3.14037 D78 0.00034 0.00000 0.00000 0.00002 0.00002 0.00036 D79 0.00116 0.00000 0.00000 -0.00003 -0.00003 0.00113 D80 -3.13815 0.00000 0.00001 0.00000 0.00000 -3.13815 D81 3.14115 0.00000 0.00001 -0.00001 -0.00001 3.14114 D82 0.00184 0.00000 0.00001 0.00002 0.00003 0.00187 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002780 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.039105D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612233 0.267475 0.665428 2 6 0 0.706984 0.065660 0.755602 3 6 0 1.568799 0.120609 2.001589 4 1 0 2.591891 0.358097 1.668278 5 6 0 1.638881 -1.269919 2.681175 6 1 0 1.970348 -2.039651 1.972481 7 1 0 2.338604 -1.269219 3.525248 8 1 0 0.654209 -1.574547 3.053504 9 14 0 1.194319 1.527849 3.256268 10 6 0 -0.378747 1.222062 4.272381 11 1 0 -0.451173 1.944935 5.094000 12 1 0 -1.280594 1.334903 3.660355 13 1 0 -0.404474 0.218095 4.711577 14 6 0 1.053166 3.182617 2.347165 15 1 0 0.865904 4.001437 3.051759 16 1 0 1.970777 3.423368 1.797402 17 1 0 0.233068 3.162361 1.621268 18 6 0 2.674285 1.601357 4.443712 19 6 0 3.916079 2.106463 4.011793 20 6 0 5.023150 2.151878 4.859730 21 6 0 4.915440 1.689559 6.172945 22 6 0 3.696740 1.185269 6.627867 23 6 0 2.593732 1.144232 5.771776 24 1 0 1.654040 0.749529 6.151407 25 1 0 3.603519 0.824985 7.649544 26 1 0 5.775524 1.723987 6.836908 27 1 0 5.968360 2.549352 4.497913 28 1 0 4.025413 2.477104 2.993933 29 6 0 -1.416385 0.135597 -0.597439 30 1 0 -2.192493 -0.636098 -0.499587 31 1 0 -1.936646 1.071931 -0.841981 32 1 0 -0.782134 -0.130824 -1.450052 33 1 0 -1.176999 0.536656 1.558757 34 1 0 1.232520 -0.216479 -0.161290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337607 0.000000 3 C 2.561990 1.515991 0.000000 4 H 3.358620 2.114562 1.101914 0.000000 5 C 3.390329 2.521911 1.549296 2.141174 0.000000 6 H 3.701478 2.740295 2.197456 2.495606 1.097544 7 H 4.387190 3.480664 2.201308 2.482066 1.096390 8 H 3.271059 2.823724 2.194665 3.067341 1.095905 9 Si 3.400680 2.937485 1.922181 2.417279 2.890653 10 C 3.738431 3.857954 3.187888 4.043820 3.579488 11 H 4.738361 4.867720 4.119643 4.849110 4.530490 12 H 3.248953 3.741528 3.513553 4.463033 4.033265 13 H 4.051780 4.111971 3.353706 4.273111 3.242225 14 C 3.754977 3.516865 3.124291 3.287321 4.503300 15 H 4.671396 4.559378 4.081390 4.262274 5.340601 16 H 4.232372 3.735870 3.333392 3.130231 4.787292 17 H 3.163626 3.250158 3.343812 3.664718 4.769153 18 C 5.182266 4.453178 3.062463 3.042289 3.524603 19 C 5.923314 5.006590 3.673453 3.209723 4.284406 20 C 7.273286 6.310742 4.922151 4.394774 5.282810 21 C 7.931598 7.049522 5.573314 5.240582 5.629104 22 C 7.413519 6.683985 5.202315 5.148051 5.083218 23 C 6.092758 5.466730 4.038886 4.178122 4.036295 24 H 5.955194 5.520806 4.198070 4.596872 4.015085 25 H 8.176873 7.516177 6.044470 6.084153 5.738738 26 H 9.000669 8.088414 6.606639 6.222212 6.583723 27 H 7.949786 6.917781 5.611289 4.920262 6.052417 28 H 5.640227 4.673025 3.545810 2.881413 4.453486 29 C 1.502959 2.518791 3.958092 4.609691 4.696748 30 H 2.161232 3.236499 4.579935 5.345876 5.019801 31 H 2.161828 3.248635 4.612922 5.226720 5.539069 32 H 2.159343 2.668518 4.183769 4.620288 4.921980 33 H 1.090622 2.101496 2.812223 3.774707 3.528841 34 H 2.078650 1.093838 2.214669 2.350606 3.058509 6 7 8 9 10 6 H 0.000000 7 H 1.772079 0.000000 8 H 1.765546 1.775656 0.000000 9 Si 3.870063 3.034028 3.155582 0.000000 10 C 4.631043 3.761474 3.220820 1.897507 0.000000 11 H 5.611111 4.535926 4.215715 2.501772 1.096744 12 H 4.980478 4.460751 3.546355 2.515096 1.095736 13 H 4.270813 3.338257 2.661500 2.527750 1.096131 14 C 5.315421 4.781117 4.825836 1.893317 3.098485 15 H 6.235333 5.492982 5.580002 2.503661 3.280854 16 H 5.465824 5.014093 5.318863 2.514791 4.060978 17 H 5.495673 5.262825 4.966584 2.503769 3.341778 18 C 4.456394 3.032568 4.012450 1.898875 3.081271 19 C 5.013474 3.757710 5.010784 2.883330 4.392676 20 C 5.935042 4.548795 6.019664 4.197672 5.512716 21 C 6.342277 4.733366 6.208333 4.730740 5.644388 22 C 5.920570 4.182737 5.445149 4.212737 4.707362 23 C 4.996034 3.307072 4.306102 2.904014 3.330147 24 H 5.034183 3.382408 3.999750 3.032978 2.808247 25 H 6.565244 4.795364 5.964878 5.059559 5.236539 26 H 7.232357 5.633720 7.170938 5.817809 6.686089 27 H 6.589450 5.357489 6.879903 5.037521 6.488323 28 H 5.066333 4.142772 5.271095 2.997499 4.754597 29 C 4.775579 5.750652 4.532255 4.858518 5.096298 30 H 5.040866 6.093519 4.648532 5.500873 5.432689 31 H 5.733040 6.544573 5.375051 5.177494 5.348484 32 H 4.788894 5.982353 4.942613 5.367216 5.894002 33 H 4.088315 4.414491 3.169348 3.080123 2.910454 34 H 2.901952 3.990269 3.537470 3.837166 4.931837 11 12 13 14 15 11 H 0.000000 12 H 1.765055 0.000000 13 H 1.769294 1.766327 0.000000 14 C 3.367491 3.253452 4.062456 0.000000 15 H 3.183495 3.476816 4.322329 1.096351 0.000000 16 H 4.349617 4.289953 4.940446 1.096454 1.768705 17 H 3.743018 3.128682 4.315689 1.095399 1.775059 18 C 3.210827 4.040510 3.385842 3.086085 3.311821 19 C 4.502238 5.265380 4.766845 3.482149 3.717009 20 C 5.483240 6.468628 5.763729 4.810009 4.896154 21 C 5.479952 6.695501 5.709842 5.637639 5.611178 22 C 4.487206 5.796755 4.628990 5.413159 5.360315 23 C 3.220551 4.416431 3.312249 4.272741 4.306681 24 H 2.641784 3.893595 2.567686 4.555571 4.561127 25 H 4.921952 6.326785 5.006393 6.338608 6.222862 26 H 6.469799 7.747947 6.706499 6.677280 6.604431 27 H 6.475418 7.397548 6.789214 5.402395 5.498633 28 H 4.973259 5.468314 5.260924 3.122549 3.508480 29 C 6.049613 4.425560 5.405221 4.904458 5.785344 30 H 6.401729 4.692709 5.575202 5.763756 6.593374 31 H 6.180990 4.557475 5.823966 4.854340 5.621165 32 H 6.873349 5.339763 6.183044 5.363401 6.329132 33 H 3.874018 2.250476 3.261678 3.549131 4.290363 34 H 5.926601 4.829854 5.158821 4.228282 5.314969 16 17 18 19 20 16 H 0.000000 17 H 1.766008 0.000000 18 C 3.289013 4.045055 0.000000 19 C 3.228307 4.515983 1.408452 0.000000 20 C 4.506831 5.869720 2.448124 1.395230 0.000000 21 C 5.551803 6.694141 2.832102 2.417253 1.396379 22 C 5.596555 6.400934 2.447259 2.782185 2.412469 23 C 4.623655 5.183850 1.406842 2.402505 2.783747 24 H 5.119287 5.325700 2.163962 3.396474 3.871165 25 H 6.607950 7.291322 3.426891 3.869511 3.399862 26 H 6.539161 7.745363 3.919198 3.403690 2.158331 27 H 4.902788 6.445498 3.428200 2.155068 1.087344 28 H 2.559030 4.090926 2.166642 1.088745 2.140666 29 C 5.293163 4.099348 6.655467 7.318777 8.678347 30 H 6.252059 4.980929 7.288891 8.073960 9.410664 31 H 5.269113 3.891676 7.034169 7.673576 9.061708 32 H 5.545877 4.616135 7.048669 7.543898 8.872733 33 H 4.277681 2.981027 4.928382 5.866952 7.207442 34 H 4.198807 3.948794 5.156477 5.478336 6.722250 21 22 23 24 25 21 C 0.000000 22 C 1.395167 0.000000 23 C 2.418397 1.396854 0.000000 24 H 3.394238 2.142313 1.087627 0.000000 25 H 2.156147 1.087345 2.155829 2.459792 0.000000 26 H 1.087096 2.157605 3.405059 4.290235 2.487205 27 H 2.157224 3.399659 3.871072 4.958503 4.301010 28 H 3.393890 3.870702 3.397450 4.310170 4.958044 29 C 9.399197 8.913524 7.593766 7.439848 9.679226 30 H 10.022678 9.423430 8.087491 7.807144 10.106277 31 H 9.825565 9.356629 8.016940 7.867937 10.142011 32 H 9.689490 9.329800 8.073229 8.030699 10.146436 33 H 7.729019 7.061862 5.686571 5.399308 7.748172 34 H 7.570959 7.357304 6.237444 6.400077 8.228937 26 27 28 29 30 26 H 0.000000 27 H 2.487833 0.000000 28 H 4.289351 2.458092 0.000000 29 C 10.464992 9.291032 6.927754 0.000000 30 H 11.085281 10.085713 7.781971 1.098832 0.000000 31 H 10.902664 9.653308 7.227371 1.098724 1.760697 32 H 10.729255 9.387800 7.047184 1.095538 1.774204 33 H 8.809439 7.984092 5.734994 2.206204 2.577471 34 H 8.566159 7.196261 5.001107 2.707559 3.467166 31 32 33 34 31 H 0.000000 32 H 1.774619 0.000000 33 H 2.574320 3.107150 0.000000 34 H 3.488116 2.393130 3.054759 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2745379 0.3017579 0.2994786 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3602538772 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000007 -0.000006 0.000026 Rot= 1.000000 -0.000001 -0.000003 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938479621 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060438 -0.000370208 0.000056611 2 6 0.000114644 0.000488482 -0.000099767 3 6 -0.000125008 0.000246552 0.000076060 4 1 0.000075053 -0.000373277 -0.000034510 5 6 -0.000000723 -0.000000675 0.000002742 6 1 -0.000000712 -0.000001414 0.000005062 7 1 -0.000001240 -0.000000782 0.000003889 8 1 -0.000001806 0.000001462 0.000001885 9 14 0.000000979 0.000001019 -0.000000673 10 6 -0.000004746 0.000005436 0.000000816 11 1 -0.000000445 0.000003403 -0.000004108 12 1 -0.000000221 0.000001601 -0.000003707 13 1 -0.000001611 0.000002236 -0.000000983 14 6 0.000001656 0.000000846 -0.000001958 15 1 0.000002172 -0.000000096 -0.000004387 16 1 0.000002900 -0.000002449 -0.000003009 17 1 0.000003244 -0.000000765 -0.000004253 18 6 -0.000001003 0.000001092 -0.000000588 19 6 0.000000275 -0.000000539 0.000001122 20 6 -0.000001050 0.000000083 0.000002712 21 6 -0.000002228 0.000001644 0.000001829 22 6 -0.000003150 0.000003058 0.000002077 23 6 -0.000003169 0.000002892 0.000000185 24 1 -0.000002938 0.000003355 0.000000238 25 1 -0.000004352 0.000004433 0.000002349 26 1 -0.000003252 0.000001677 0.000003624 27 1 -0.000000452 -0.000001246 0.000002525 28 1 0.000000312 -0.000002065 0.000000499 29 6 0.000004399 -0.000001363 -0.000000871 30 1 0.000002242 -0.000002540 -0.000001690 31 1 0.000004036 -0.000002944 -0.000003177 32 1 0.000003472 -0.000004455 -0.000000873 33 1 0.000002535 -0.000000726 -0.000001496 34 1 0.000000628 -0.000003726 0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488482 RMS 0.000078873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296564 RMS 0.000035755 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 42 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.08D-08 DEPred=-1.04D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.18D-03 DXMaxT set to 7.01D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00081 0.00103 0.00147 0.00254 0.00273 Eigenvalues --- 0.00335 0.00908 0.01209 0.01970 0.02026 Eigenvalues --- 0.02093 0.02135 0.02158 0.02424 0.02504 Eigenvalues --- 0.02557 0.02644 0.02733 0.02886 0.03111 Eigenvalues --- 0.03283 0.03475 0.03623 0.04186 0.04348 Eigenvalues --- 0.04885 0.05150 0.05308 0.05378 0.05411 Eigenvalues --- 0.07015 0.07135 0.08434 0.08711 0.11593 Eigenvalues --- 0.11882 0.12043 0.12402 0.12647 0.12898 Eigenvalues --- 0.13705 0.13996 0.14170 0.14409 0.14737 Eigenvalues --- 0.14820 0.15108 0.15668 0.15921 0.16010 Eigenvalues --- 0.16021 0.16107 0.16168 0.16614 0.16817 Eigenvalues --- 0.17299 0.18162 0.18761 0.19257 0.19589 Eigenvalues --- 0.19804 0.21176 0.21879 0.22080 0.23393 Eigenvalues --- 0.28089 0.31986 0.32200 0.33409 0.33625 Eigenvalues --- 0.33778 0.33804 0.33919 0.33933 0.33952 Eigenvalues --- 0.34028 0.34089 0.34184 0.34360 0.34412 Eigenvalues --- 0.34688 0.34969 0.35120 0.35126 0.35138 Eigenvalues --- 0.35166 0.35194 0.35802 0.36868 0.41455 Eigenvalues --- 0.41547 0.45481 0.45807 0.46781 0.59904 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.30031067D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03909 -0.03390 -0.00906 0.00386 Iteration 1 RMS(Cart)= 0.00006132 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52771 0.00000 0.00000 0.00000 0.00000 2.52771 R2 2.84018 0.00000 0.00000 0.00000 0.00000 2.84018 R3 2.06098 0.00000 0.00000 0.00000 0.00000 2.06098 R4 2.86481 0.00000 0.00000 -0.00001 0.00000 2.86481 R5 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R6 2.08232 0.00000 0.00000 0.00000 0.00000 2.08232 R7 2.92774 0.00000 0.00000 0.00000 0.00000 2.92774 R8 3.63239 0.00000 0.00000 0.00001 0.00001 3.63241 R9 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 R10 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R11 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R12 3.58577 0.00000 0.00000 0.00001 0.00001 3.58578 R13 3.57785 0.00000 0.00000 0.00000 0.00000 3.57785 R14 3.58835 0.00000 0.00000 0.00000 0.00000 3.58835 R15 2.07255 0.00000 0.00000 0.00000 0.00000 2.07254 R16 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 R17 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R18 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R19 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R20 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R21 2.66159 0.00000 0.00000 0.00000 0.00000 2.66159 R22 2.65855 0.00000 0.00000 0.00000 0.00000 2.65855 R23 2.63660 0.00000 0.00000 0.00000 0.00000 2.63660 R24 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R25 2.63877 0.00000 0.00000 0.00000 0.00000 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63967 0.00000 0.00000 0.00000 0.00000 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R32 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R33 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R34 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 A1 2.17864 0.00000 0.00000 0.00000 0.00001 2.17864 A2 2.08603 0.00000 -0.00001 -0.00001 -0.00001 2.08602 A3 2.01844 0.00000 0.00000 0.00001 0.00001 2.01845 A4 2.22762 -0.00001 -0.00001 -0.00001 -0.00003 2.22760 A5 2.04458 -0.00001 0.00000 0.00000 0.00001 2.04458 A6 2.00994 0.00001 0.00001 0.00001 0.00002 2.00996 A7 1.86191 0.00000 0.00000 -0.00001 -0.00001 1.86190 A8 1.93232 -0.00003 0.00000 0.00001 0.00001 1.93233 A9 2.04010 0.00003 0.00000 0.00000 0.00000 2.04010 A10 1.85888 -0.00010 0.00001 0.00000 0.00001 1.85889 A11 1.79317 0.00010 0.00000 -0.00001 -0.00001 1.79315 A12 1.96014 0.00000 0.00000 0.00000 0.00000 1.96014 A13 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A14 1.94549 0.00000 0.00000 0.00001 0.00001 1.94550 A15 1.93678 0.00000 0.00000 -0.00001 -0.00001 1.93677 A16 1.88054 0.00000 0.00000 -0.00001 0.00000 1.88053 A17 1.87107 0.00000 0.00000 0.00000 0.00000 1.87107 A18 1.88814 0.00000 0.00000 0.00000 0.00000 1.88815 A19 1.97476 0.00000 0.00001 0.00001 0.00002 1.97478 A20 1.91874 0.00000 0.00000 0.00000 0.00000 1.91874 A21 1.85947 0.00000 0.00000 -0.00001 -0.00001 1.85946 A22 1.91364 0.00000 0.00000 0.00001 0.00000 1.91365 A23 1.89389 0.00000 -0.00001 0.00001 0.00000 1.89389 A24 1.90132 0.00000 0.00000 -0.00001 -0.00001 1.90131 A25 1.92804 0.00000 0.00000 -0.00001 -0.00001 1.92803 A26 1.94617 0.00000 0.00001 0.00000 0.00001 1.94618 A27 1.96235 0.00000 0.00000 -0.00001 -0.00001 1.96234 A28 1.87152 0.00000 0.00000 0.00001 0.00001 1.87153 A29 1.87756 0.00000 0.00000 0.00001 0.00001 1.87756 A30 1.87424 0.00000 0.00000 0.00000 0.00000 1.87423 A31 1.93575 0.00000 0.00000 0.00000 0.00000 1.93575 A32 1.95010 0.00000 0.00000 -0.00001 -0.00001 1.95009 A33 1.93676 0.00000 0.00000 0.00001 0.00001 1.93677 A34 1.87674 0.00000 0.00000 0.00000 0.00001 1.87674 A35 1.88790 0.00000 0.00000 0.00000 0.00000 1.88791 A36 1.87376 0.00000 0.00000 -0.00001 -0.00001 1.87375 A37 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A38 2.13308 0.00000 0.00000 0.00000 0.00000 2.13308 A39 2.04485 0.00000 0.00000 0.00000 0.00000 2.04485 A40 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A41 2.09131 0.00000 0.00000 -0.00001 -0.00001 2.09130 A42 2.06850 0.00000 0.00000 0.00001 0.00001 2.06850 A43 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A44 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A54 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 A55 1.94411 0.00000 0.00000 0.00000 0.00000 1.94411 A56 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A57 1.94498 0.00000 0.00000 0.00000 0.00000 1.94498 A58 1.85862 0.00000 0.00000 0.00000 0.00000 1.85862 A59 1.88328 0.00000 0.00000 0.00000 0.00000 1.88328 A60 1.88406 0.00000 0.00000 0.00000 0.00000 1.88406 D1 -3.09033 0.00008 0.00000 0.00001 0.00001 -3.09032 D2 -0.00067 -0.00008 0.00000 0.00000 0.00001 -0.00066 D3 0.03714 0.00008 0.00001 -0.00002 -0.00001 0.03714 D4 3.12680 -0.00008 0.00001 -0.00002 -0.00001 3.12680 D5 2.08562 0.00000 0.00000 -0.00002 -0.00002 2.08561 D6 -2.12454 0.00000 0.00000 -0.00002 -0.00001 -2.12456 D7 -0.01863 0.00000 0.00000 -0.00001 -0.00001 -0.01865 D8 -1.04234 0.00000 -0.00001 0.00001 0.00000 -1.04234 D9 1.03068 0.00000 -0.00001 0.00001 0.00000 1.03068 D10 3.13659 0.00000 -0.00001 0.00001 0.00000 3.13659 D11 -2.70526 -0.00030 0.00000 0.00000 0.00000 -2.70526 D12 1.56219 -0.00016 0.00000 -0.00001 -0.00001 1.56218 D13 -0.71193 -0.00015 0.00000 -0.00002 -0.00002 -0.71195 D14 0.48739 -0.00015 0.00000 0.00000 0.00000 0.48739 D15 -1.52834 -0.00001 -0.00001 0.00000 -0.00001 -1.52835 D16 2.48072 0.00000 -0.00001 -0.00001 -0.00002 2.48070 D17 0.94421 -0.00003 0.00000 0.00000 0.00000 0.94421 D18 3.04179 -0.00003 0.00000 0.00000 0.00000 3.04179 D19 -1.13562 -0.00003 0.00000 0.00000 0.00000 -1.13563 D20 -1.07341 0.00005 0.00000 0.00000 0.00000 -1.07341 D21 1.02417 0.00005 0.00000 0.00000 0.00000 1.02418 D22 3.12994 0.00005 0.00000 0.00001 0.00000 3.12995 D23 -3.02344 -0.00001 0.00000 0.00001 0.00001 -3.02343 D24 -0.92586 -0.00001 0.00000 0.00001 0.00001 -0.92585 D25 1.17991 -0.00001 0.00000 0.00001 0.00001 1.17992 D26 1.30582 -0.00003 0.00001 -0.00001 0.00000 1.30582 D27 -0.84011 -0.00003 0.00000 -0.00002 -0.00002 -0.84013 D28 -2.89775 -0.00003 0.00000 0.00000 0.00000 -2.89775 D29 -2.94585 0.00005 0.00000 -0.00002 -0.00002 -2.94587 D30 1.19141 0.00005 0.00000 -0.00003 -0.00003 1.19137 D31 -0.86623 0.00005 0.00000 -0.00001 -0.00002 -0.86625 D32 -0.95520 -0.00002 0.00001 -0.00002 -0.00001 -0.95521 D33 -3.10113 -0.00002 0.00000 -0.00003 -0.00003 -3.10116 D34 1.12441 -0.00002 0.00000 -0.00001 -0.00001 1.12440 D35 2.95778 0.00000 0.00001 0.00011 0.00012 2.95790 D36 -1.24605 0.00000 0.00002 0.00012 0.00014 -1.24592 D37 0.86012 0.00000 0.00002 0.00011 0.00013 0.86025 D38 -1.17666 0.00000 0.00001 0.00012 0.00013 -1.17652 D39 0.90270 0.00000 0.00002 0.00013 0.00015 0.90285 D40 3.00887 0.00000 0.00002 0.00012 0.00014 3.00901 D41 0.89811 0.00000 0.00001 0.00011 0.00012 0.89824 D42 2.97747 0.00000 0.00001 0.00012 0.00014 2.97761 D43 -1.19955 0.00000 0.00002 0.00012 0.00013 -1.19941 D44 -3.11531 0.00000 -0.00001 0.00008 0.00007 -3.11524 D45 -1.02162 0.00000 -0.00001 0.00008 0.00007 -1.02155 D46 1.06898 0.00000 -0.00001 0.00007 0.00006 1.06904 D47 0.98639 0.00000 -0.00002 0.00006 0.00005 0.98644 D48 3.08008 0.00000 -0.00002 0.00006 0.00005 3.08013 D49 -1.11250 0.00000 -0.00001 0.00005 0.00004 -1.11246 D50 -1.08378 0.00000 -0.00001 0.00005 0.00005 -1.08373 D51 1.00991 0.00000 0.00000 0.00006 0.00005 1.00996 D52 3.10051 0.00000 0.00000 0.00004 0.00004 3.10055 D53 1.25736 0.00000 -0.00001 0.00007 0.00006 1.25741 D54 -1.86823 0.00000 -0.00001 0.00008 0.00007 -1.86817 D55 -2.89426 0.00000 -0.00001 0.00007 0.00007 -2.89419 D56 0.26334 0.00000 -0.00001 0.00008 0.00008 0.26342 D57 -0.81174 0.00000 -0.00001 0.00008 0.00007 -0.81167 D58 2.34586 0.00000 -0.00001 0.00009 0.00008 2.34594 D59 -3.12451 0.00000 0.00000 0.00001 0.00001 -3.12450 D60 0.02136 0.00000 0.00000 0.00001 0.00001 0.02136 D61 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D62 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13546 D63 3.12385 0.00000 0.00000 -0.00001 -0.00001 3.12384 D64 -0.02009 0.00000 0.00000 0.00000 0.00000 -0.02009 D65 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 D66 3.13698 0.00000 0.00000 0.00001 0.00001 3.13699 D67 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D68 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D69 3.13705 0.00000 0.00000 0.00000 0.00000 3.13705 D70 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D71 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D72 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14077 D73 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D74 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D75 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D76 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13950 D77 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D78 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D79 0.00113 0.00000 0.00000 0.00000 0.00000 0.00112 D80 -3.13815 0.00000 0.00000 -0.00001 -0.00001 -3.13815 D81 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D82 0.00187 0.00000 0.00000 -0.00001 -0.00001 0.00186 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-6.231926D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3376 -DE/DX = 0.0 ! ! R2 R(1,29) 1.503 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.516 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1019 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9222 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8975 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8933 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8989 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0957 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0954 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4068 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.8267 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.5207 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6481 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.6334 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.1456 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.1609 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.6796 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.7139 -DE/DX = 0.0 ! ! A9 A(2,3,9) 116.8892 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.5062 -DE/DX = -0.0001 ! ! A11 A(4,3,9) 102.7408 -DE/DX = 0.0001 ! ! A12 A(5,3,9) 112.3075 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0927 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4686 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9692 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.747 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2046 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1827 -DE/DX = 0.0 ! ! A19 A(3,9,10) 113.1456 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.9359 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.5399 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6437 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.5117 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9376 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.4686 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.5075 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4342 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.23 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5762 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3859 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9102 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7322 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9681 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.5292 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1689 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3586 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.616 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2164 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1616 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6603 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.823 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5163 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9711 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9616 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0671 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5841 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1907 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2251 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0357 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0683 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8959 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.587 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7943 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6185 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3892 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4438 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4392 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.491 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9041 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9487 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.0627 -DE/DX = 0.0001 ! ! D2 D(29,1,2,34) -0.0383 -DE/DX = -0.0001 ! ! D3 D(33,1,2,3) 2.1282 -DE/DX = 0.0001 ! ! D4 D(33,1,2,34) 179.1527 -DE/DX = -0.0001 ! ! D5 D(2,1,29,30) 119.4973 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.7272 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -1.0677 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.7217 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.0538 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7133 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -155.0 -DE/DX = -0.0003 ! ! D12 D(1,2,3,5) 89.5071 -DE/DX = -0.0002 ! ! D13 D(1,2,3,9) -40.7904 -DE/DX = -0.0002 ! ! D14 D(34,2,3,4) 27.9253 -DE/DX = -0.0001 ! ! D15 D(34,2,3,5) -87.5676 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 142.1349 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 54.0993 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 174.2818 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -65.0665 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -61.5017 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 58.6808 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 179.3325 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -173.2301 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -53.0476 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 67.6041 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 74.818 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -48.1348 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -166.029 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -168.7845 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 68.2626 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -49.6316 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -54.7289 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) -177.6817 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 64.4241 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 169.4681 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -71.3935 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 49.2811 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -67.4174 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 51.721 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 172.3956 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 51.4581 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 170.5965 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -68.7289 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.4942 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.5347 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.2479 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.5162 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.4758 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.7417 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.096 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.8635 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.6461 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 72.0413 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -107.0418 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -165.8287 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 15.0882 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -46.5092 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 134.4077 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.0213 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.2237 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1068 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6482 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 178.9833 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.1511 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1298 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7358 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0184 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8803 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7398 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1221 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0515 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9525 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8102 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0907 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.029 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8805 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9299 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0205 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0645 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8027 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9741 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01209495 RMS(Int)= 0.00513357 Iteration 2 RMS(Cart)= 0.00010367 RMS(Int)= 0.00513334 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00513334 Iteration 1 RMS(Cart)= 0.00736676 RMS(Int)= 0.00312652 Iteration 2 RMS(Cart)= 0.00448704 RMS(Int)= 0.00347893 Iteration 3 RMS(Cart)= 0.00273310 RMS(Int)= 0.00397513 Iteration 4 RMS(Cart)= 0.00166482 RMS(Int)= 0.00434752 Iteration 5 RMS(Cart)= 0.00101412 RMS(Int)= 0.00459378 Iteration 6 RMS(Cart)= 0.00061777 RMS(Int)= 0.00474980 Iteration 7 RMS(Cart)= 0.00037633 RMS(Int)= 0.00484685 Iteration 8 RMS(Cart)= 0.00022925 RMS(Int)= 0.00490666 Iteration 9 RMS(Cart)= 0.00013965 RMS(Int)= 0.00494334 Iteration 10 RMS(Cart)= 0.00008507 RMS(Int)= 0.00496578 Iteration 11 RMS(Cart)= 0.00005183 RMS(Int)= 0.00497948 Iteration 12 RMS(Cart)= 0.00003157 RMS(Int)= 0.00498784 Iteration 13 RMS(Cart)= 0.00001923 RMS(Int)= 0.00499293 Iteration 14 RMS(Cart)= 0.00001172 RMS(Int)= 0.00499604 Iteration 15 RMS(Cart)= 0.00000714 RMS(Int)= 0.00499793 Iteration 16 RMS(Cart)= 0.00000435 RMS(Int)= 0.00499908 Iteration 17 RMS(Cart)= 0.00000265 RMS(Int)= 0.00499979 Iteration 18 RMS(Cart)= 0.00000161 RMS(Int)= 0.00500021 Iteration 19 RMS(Cart)= 0.00000098 RMS(Int)= 0.00500048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601286 0.294758 0.667602 2 6 0 0.708313 0.040068 0.765293 3 6 0 1.570864 0.089380 2.011007 4 1 0 2.585681 0.365468 1.681950 5 6 0 1.643998 -1.296547 2.699617 6 1 0 1.983301 -2.068993 1.997611 7 1 0 2.338907 -1.287124 3.547612 8 1 0 0.658747 -1.603774 3.068263 9 14 0 1.189696 1.503935 3.255419 10 6 0 -0.379875 1.196363 4.276400 11 1 0 -0.455500 1.925181 5.092461 12 1 0 -1.283356 1.298813 3.664949 13 1 0 -0.398677 0.195715 4.723464 14 6 0 1.036977 3.150759 2.333824 15 1 0 0.845851 3.973837 3.032396 16 1 0 1.952220 3.392843 1.780707 17 1 0 0.215856 3.119908 1.609450 18 6 0 2.671047 1.595666 4.439876 19 6 0 3.909018 2.105100 4.002102 20 6 0 5.017122 2.163831 4.847880 21 6 0 4.914336 1.710917 6.164766 22 6 0 3.699489 1.202617 6.625499 23 6 0 2.595408 1.148229 5.771528 24 1 0 1.658770 0.750650 6.155683 25 1 0 3.610104 0.849595 7.650053 26 1 0 5.775236 1.755727 6.827059 27 1 0 5.959290 2.564346 4.481508 28 1 0 4.014454 2.468605 2.981259 29 6 0 -1.403570 0.192046 -0.599185 30 1 0 -2.210764 -0.547482 -0.503529 31 1 0 -1.884354 1.148027 -0.848819 32 1 0 -0.776110 -0.102073 -1.447751 33 1 0 -1.159405 0.588937 1.557252 34 1 0 1.232088 -0.244700 -0.151792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337706 0.000000 3 C 2.562255 1.515991 0.000000 4 H 3.345244 2.114393 1.101979 0.000000 5 C 3.420911 2.530545 1.549298 2.164418 0.000000 6 H 3.746509 2.755420 2.197466 2.527668 1.097548 7 H 4.409256 3.487345 2.201320 2.504527 1.096395 8 H 3.309876 2.829902 2.194657 3.084292 1.095906 9 Si 3.371427 2.928372 1.922191 2.391795 2.891021 10 C 3.726303 3.853445 3.187915 4.026919 3.577276 11 H 4.717935 4.861327 4.119670 4.828361 4.529142 12 H 3.233797 3.736200 3.513521 4.446669 4.029536 13 H 4.062128 4.113001 3.353778 4.264507 3.239649 14 C 3.690114 3.499244 3.124306 3.252886 4.503421 15 H 4.606743 4.542379 4.081407 4.227414 5.340854 16 H 4.166237 3.717455 3.333368 3.094515 4.788504 17 H 3.088085 3.231180 3.343859 3.634317 4.767927 18 C 5.160483 4.446884 3.062468 3.021065 3.528205 19 C 5.893986 4.998580 3.673493 3.187576 4.289287 20 C 7.248080 6.304263 4.922184 4.378256 5.288404 21 C 7.914948 7.045330 5.573321 5.227668 5.634466 22 C 7.403878 6.681368 5.202296 5.136153 5.087574 23 C 6.082543 5.463656 4.038858 4.163827 4.039646 24 H 5.952708 5.519475 4.198017 4.584955 4.016917 25 H 8.173021 7.515029 6.044442 6.074708 5.742675 26 H 8.985175 8.084689 6.606649 6.211137 6.589330 27 H 7.920736 6.910499 5.611339 4.904470 6.058331 28 H 5.602114 4.662496 3.545876 2.855308 4.458111 29 C 1.502983 2.518917 3.958648 4.598671 4.731350 30 H 2.161327 3.236685 4.585759 5.349362 5.067586 31 H 2.161913 3.248823 4.608456 5.195999 5.569256 32 H 2.159342 2.668572 4.184250 4.616845 4.948167 33 H 1.090650 2.101625 2.812440 3.753819 3.566387 34 H 2.079346 1.093836 2.214515 2.359476 3.067015 6 7 8 9 10 6 H 0.000000 7 H 1.772083 0.000000 8 H 1.765551 1.775664 0.000000 9 Si 3.870104 3.032503 3.158289 0.000000 10 C 4.630338 3.753747 3.221660 1.897513 0.000000 11 H 5.610640 4.529258 4.218109 2.501768 1.096746 12 H 4.979276 4.452150 3.542995 2.515110 1.095740 13 H 4.270012 3.328034 2.663831 2.527751 1.096137 14 C 5.315485 4.781538 4.825768 1.893327 3.098505 15 H 6.235412 5.492938 5.580863 2.503674 3.280901 16 H 5.466230 5.017327 5.319498 2.514795 4.060994 17 H 5.495382 5.261725 4.963614 2.503787 3.341787 18 C 4.457284 3.035940 4.020832 1.898883 3.081281 19 C 5.014920 3.765501 5.019170 2.883339 4.392681 20 C 5.936742 4.557699 6.029703 4.197688 5.512727 21 C 6.343806 4.740314 6.219771 4.730760 5.644410 22 C 5.921662 4.186094 5.456727 4.212754 4.707390 23 C 4.996763 3.307951 4.316458 2.904024 3.330170 24 H 5.034409 3.378926 4.009429 3.032986 2.808281 25 H 6.566182 4.797034 5.976816 5.059580 5.236575 26 H 7.234004 5.641105 7.182844 5.817833 6.686115 27 H 6.591363 5.367789 6.889575 5.037538 6.488332 28 H 5.067834 4.151351 5.277558 2.997501 4.754589 29 C 4.829756 5.778408 4.574746 4.827427 5.082118 30 H 5.114770 6.136637 4.701866 5.468192 5.407482 31 H 5.780150 6.564641 5.420637 5.140158 5.341691 32 H 4.832561 6.005109 4.970745 5.344480 5.882928 33 H 4.139458 4.440646 3.224410 3.039617 2.893164 34 H 2.917584 3.999661 3.541830 3.829962 4.927877 11 12 13 14 15 11 H 0.000000 12 H 1.765070 0.000000 13 H 1.769305 1.766334 0.000000 14 C 3.367433 3.253543 4.062483 0.000000 15 H 3.183453 3.476981 4.322356 1.096353 0.000000 16 H 4.349582 4.290021 4.940462 1.096455 1.768709 17 H 3.742921 3.128754 4.315743 1.095404 1.775068 18 C 3.210879 4.040537 3.385778 3.086091 3.311802 19 C 4.502252 5.265408 4.766797 3.482121 3.716920 20 C 5.483281 6.468664 5.763666 4.809996 4.896080 21 C 5.480045 6.695544 5.709755 5.637657 5.611160 22 C 4.487342 5.796797 4.628883 5.413197 5.360344 23 C 3.220688 4.416465 3.312139 4.272779 4.306722 24 H 2.641989 3.893629 2.567546 4.555629 4.561216 25 H 4.922124 6.326832 5.006277 6.338662 6.222920 26 H 6.469901 7.747995 6.706411 6.677303 6.604416 27 H 6.475440 7.397585 6.789161 5.402369 5.498531 28 H 4.973226 5.468331 5.260897 3.122479 3.508330 29 C 6.024734 4.407065 5.416679 4.828332 5.705279 30 H 6.364756 4.652430 5.581887 5.681142 6.502921 31 H 6.159902 4.556099 5.845039 4.761756 5.522957 32 H 6.854701 5.325363 6.189914 5.307402 6.270209 33 H 3.844312 2.227482 3.279975 3.462670 4.201743 34 H 5.921024 4.824667 5.159601 4.212541 5.299461 16 17 18 19 20 16 H 0.000000 17 H 1.766008 0.000000 18 C 3.289033 4.045070 0.000000 19 C 3.228302 4.515978 1.408454 0.000000 20 C 4.506845 5.869725 2.448131 1.395237 0.000000 21 C 5.551845 6.694167 2.832114 2.417263 1.396383 22 C 5.596611 6.400973 2.447269 2.782192 2.412472 23 C 4.623704 5.183887 1.406846 2.402507 2.783751 24 H 5.119347 5.325751 2.163966 3.396478 3.871170 25 H 6.608019 7.291374 3.426906 3.869521 3.399866 26 H 6.539210 7.745395 3.919215 3.403706 2.158341 27 H 4.902789 6.445495 3.428209 2.155076 1.087346 28 H 2.558975 4.090893 2.166641 1.088748 2.140679 29 C 5.212515 4.009112 6.630595 7.283900 8.647759 30 H 6.170440 4.878823 7.270655 8.049138 9.393143 31 H 5.164582 3.787120 6.994452 7.616467 9.006365 32 H 5.484630 4.551004 7.030603 7.518174 8.850471 33 H 4.194524 2.880951 4.898509 5.827946 7.173424 34 H 4.181491 3.931321 5.151793 5.471960 6.717457 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418405 1.396861 0.000000 24 H 3.394246 2.142320 1.087628 0.000000 25 H 2.156148 1.087348 2.155841 2.459804 0.000000 26 H 1.087101 2.157610 3.405070 4.290246 2.487205 27 H 2.157226 3.399662 3.871077 4.958510 4.301014 28 H 3.393906 3.870713 3.397453 4.310172 4.958058 29 C 9.379442 8.902725 7.582354 7.437621 9.675703 30 H 10.016665 9.424276 8.084000 7.810477 10.115099 31 H 9.784141 9.329937 7.993576 7.859688 10.124671 32 H 9.675667 9.322584 8.065257 8.029196 10.144683 33 H 7.705736 7.047878 5.671997 5.395724 7.741989 34 H 7.568507 7.356254 6.235752 6.399767 8.229291 26 27 28 29 30 26 H 0.000000 27 H 2.487840 0.000000 28 H 4.289374 2.458109 0.000000 29 C 10.446504 9.254888 6.881663 0.000000 30 H 11.082350 10.063987 7.745571 1.098915 0.000000 31 H 10.860834 9.588592 7.156072 1.098804 1.760830 32 H 10.716531 9.361171 7.012419 1.095572 1.774310 33 H 8.787577 7.945397 5.685927 2.206208 2.577522 34 H 8.564243 7.190595 4.991953 2.708801 3.473992 31 32 33 34 31 H 0.000000 32 H 1.774733 0.000000 33 H 2.574356 3.107161 0.000000 34 H 3.483927 2.394308 3.055327 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2742619 0.3026647 0.3005799 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0369457704 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000123 -0.010500 0.000269 Rot= 1.000000 0.000080 -0.000116 -0.000527 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938191572 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088324 -0.001132723 -0.000035856 2 6 0.000823951 0.002304189 -0.000510411 3 6 -0.002312532 0.003374672 0.001396153 4 1 0.001036672 -0.003951036 -0.000389135 5 6 0.001620173 0.000751574 -0.001467541 6 1 0.000047185 -0.000170395 0.000066455 7 1 -0.000034403 -0.000024608 -0.000056843 8 1 -0.000024372 0.000388435 -0.000163706 9 14 -0.000889715 -0.000311059 0.000834947 10 6 0.000002211 0.000315531 0.000274440 11 1 -0.000094214 -0.000020363 0.000067256 12 1 -0.000005316 -0.000024988 0.000088124 13 1 0.000003807 -0.000011384 -0.000034211 14 6 0.000012849 0.000058708 -0.000053662 15 1 0.000064336 -0.000018834 0.000036078 16 1 0.000002889 0.000059933 -0.000033157 17 1 0.000115148 0.000034089 0.000061332 18 6 0.000015885 0.000020758 -0.000061529 19 6 0.000001899 -0.000026164 0.000041981 20 6 0.000011580 -0.000001299 -0.000003257 21 6 0.000002025 0.000010853 -0.000003440 22 6 -0.000011998 0.000006690 -0.000007315 23 6 0.000004239 -0.000011394 0.000009290 24 1 -0.000007696 0.000012269 -0.000011437 25 1 -0.000005348 0.000004155 -0.000000363 26 1 -0.000005363 0.000003557 -0.000001070 27 1 0.000000348 -0.000002266 0.000003487 28 1 0.000014341 0.000017373 -0.000000526 29 6 -0.000051307 -0.000116546 -0.000043368 30 1 0.000053532 0.000037790 -0.000025468 31 1 0.000036709 -0.000035892 0.000052043 32 1 -0.000019757 0.000001963 0.000024073 33 1 -0.000013041 -0.000337887 -0.000146278 34 1 -0.000306392 -0.001205700 0.000092915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951036 RMS 0.000715203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284323 RMS 0.000406505 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 43 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00081 0.00103 0.00147 0.00254 0.00273 Eigenvalues --- 0.00335 0.00908 0.01209 0.01969 0.02026 Eigenvalues --- 0.02093 0.02135 0.02158 0.02424 0.02504 Eigenvalues --- 0.02558 0.02645 0.02733 0.02885 0.03096 Eigenvalues --- 0.03285 0.03476 0.03626 0.04185 0.04358 Eigenvalues --- 0.04887 0.05146 0.05308 0.05379 0.05411 Eigenvalues --- 0.07016 0.07135 0.08435 0.08713 0.11591 Eigenvalues --- 0.11887 0.12044 0.12404 0.12648 0.12898 Eigenvalues --- 0.13700 0.13995 0.14164 0.14406 0.14743 Eigenvalues --- 0.14821 0.15112 0.15668 0.15921 0.16010 Eigenvalues --- 0.16021 0.16107 0.16169 0.16610 0.16817 Eigenvalues --- 0.17302 0.18155 0.18764 0.19255 0.19589 Eigenvalues --- 0.19802 0.21176 0.21879 0.22080 0.23393 Eigenvalues --- 0.28095 0.31986 0.32200 0.33409 0.33624 Eigenvalues --- 0.33778 0.33804 0.33919 0.33933 0.33952 Eigenvalues --- 0.34028 0.34089 0.34184 0.34360 0.34412 Eigenvalues --- 0.34688 0.34969 0.35120 0.35126 0.35138 Eigenvalues --- 0.35166 0.35194 0.35802 0.36868 0.41455 Eigenvalues --- 0.41547 0.45481 0.45807 0.46781 0.59904 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.97909084D-04 EMin= 8.07545476D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03535404 RMS(Int)= 0.00099561 Iteration 2 RMS(Cart)= 0.00115395 RMS(Int)= 0.00010213 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00010213 Iteration 1 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000257 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000281 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52790 -0.00019 0.00000 -0.00088 -0.00088 2.52702 R2 2.84023 -0.00001 0.00000 0.00001 0.00001 2.84023 R3 2.06103 -0.00020 0.00000 -0.00027 -0.00027 2.06076 R4 2.86481 0.00026 0.00000 -0.00121 -0.00121 2.86360 R5 2.06705 0.00009 0.00000 0.00077 0.00077 2.06782 R6 2.08244 0.00008 0.00000 0.00087 0.00087 2.08331 R7 2.92775 -0.00150 0.00000 0.00080 0.00080 2.92855 R8 3.63241 0.00100 0.00000 -0.00079 -0.00079 3.63162 R9 2.07407 0.00009 0.00000 0.00017 0.00017 2.07424 R10 2.07189 -0.00007 0.00000 -0.00007 -0.00007 2.07182 R11 2.07096 -0.00015 0.00000 0.00004 0.00004 2.07100 R12 3.58578 0.00025 0.00000 0.00040 0.00040 3.58618 R13 3.57787 0.00009 0.00000 0.00018 0.00018 3.57805 R14 3.58837 0.00000 0.00000 -0.00008 -0.00008 3.58829 R15 2.07255 0.00004 0.00000 0.00004 0.00004 2.07259 R16 2.07065 -0.00005 0.00000 0.00020 0.00020 2.07085 R17 2.07140 0.00000 0.00000 -0.00005 -0.00005 2.07135 R18 2.07181 0.00000 0.00000 0.00003 0.00003 2.07183 R19 2.07200 0.00003 0.00000 -0.00002 -0.00002 2.07198 R20 2.07001 -0.00013 0.00000 -0.00015 -0.00015 2.06986 R21 2.66159 0.00001 0.00000 0.00012 0.00012 2.66171 R22 2.65855 -0.00001 0.00000 -0.00014 -0.00014 2.65841 R23 2.63662 0.00000 0.00000 -0.00012 -0.00012 2.63649 R24 2.05744 0.00001 0.00000 0.00000 0.00000 2.05744 R25 2.63878 -0.00001 0.00000 0.00009 0.00009 2.63888 R26 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R27 2.63649 0.00000 0.00000 -0.00010 -0.00010 2.63639 R28 2.05432 0.00000 0.00000 -0.00003 -0.00003 2.05429 R29 2.63968 -0.00001 0.00000 0.00005 0.00005 2.63974 R30 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05478 R31 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R32 2.07665 -0.00007 0.00000 -0.00014 -0.00014 2.07651 R33 2.07644 -0.00005 0.00000 -0.00013 -0.00013 2.07631 R34 2.07033 -0.00003 0.00000 -0.00014 -0.00014 2.07019 A1 2.17867 -0.00007 0.00000 -0.00039 -0.00040 2.17827 A2 2.08606 0.00011 0.00000 0.00150 0.00150 2.08755 A3 2.01838 -0.00004 0.00000 -0.00106 -0.00107 2.01732 A4 2.22790 0.00080 0.00000 0.00551 0.00516 2.23307 A5 2.04555 -0.00052 0.00000 -0.00154 -0.00189 2.04366 A6 2.00971 -0.00028 0.00000 -0.00426 -0.00461 2.00510 A7 1.86163 -0.00005 0.00000 -0.00089 -0.00191 1.85971 A8 1.94227 -0.00082 0.00000 -0.01664 -0.01677 1.92550 A9 2.02983 0.00123 0.00000 0.02187 0.02176 2.05159 A10 1.88953 -0.00159 0.00000 -0.03457 -0.03469 1.85485 A11 1.76354 0.00130 0.00000 0.03185 0.03172 1.79526 A12 1.96051 -0.00010 0.00000 -0.00196 -0.00174 1.95877 A13 1.93894 0.00033 0.00000 -0.00015 -0.00015 1.93879 A14 1.94550 0.00009 0.00000 0.00032 0.00032 1.94582 A15 1.93676 -0.00063 0.00000 -0.00039 -0.00039 1.93638 A16 1.88053 -0.00012 0.00000 -0.00055 -0.00055 1.87998 A17 1.87107 0.00014 0.00000 0.00002 0.00002 1.87110 A18 1.88815 0.00021 0.00000 0.00075 0.00075 1.88890 A19 1.97478 0.00033 0.00000 -0.00127 -0.00128 1.97350 A20 1.91874 0.00000 0.00000 0.00337 0.00337 1.92212 A21 1.85946 -0.00019 0.00000 -0.00265 -0.00265 1.85681 A22 1.91365 -0.00006 0.00000 0.00158 0.00158 1.91523 A23 1.89389 -0.00010 0.00000 -0.00042 -0.00042 1.89346 A24 1.90131 0.00001 0.00000 -0.00080 -0.00080 1.90051 A25 1.92803 0.00016 0.00000 0.00129 0.00129 1.92931 A26 1.94618 0.00010 0.00000 0.00129 0.00129 1.94746 A27 1.96234 -0.00009 0.00000 -0.00108 -0.00108 1.96125 A28 1.87153 -0.00010 0.00000 -0.00031 -0.00031 1.87122 A29 1.87757 -0.00004 0.00000 0.00001 0.00001 1.87757 A30 1.87423 -0.00004 0.00000 -0.00126 -0.00126 1.87297 A31 1.93575 -0.00009 0.00000 -0.00064 -0.00064 1.93511 A32 1.95009 0.00009 0.00000 -0.00099 -0.00099 1.94910 A33 1.93677 0.00006 0.00000 0.00205 0.00205 1.93882 A34 1.87674 -0.00003 0.00000 -0.00011 -0.00011 1.87663 A35 1.88791 0.00003 0.00000 0.00026 0.00026 1.88817 A36 1.87375 -0.00006 0.00000 -0.00059 -0.00059 1.87316 A37 2.10515 0.00008 0.00000 -0.00009 -0.00009 2.10506 A38 2.13308 -0.00007 0.00000 0.00013 0.00013 2.13321 A39 2.04485 -0.00002 0.00000 -0.00003 -0.00003 2.04482 A40 2.12337 0.00001 0.00000 0.00000 0.00000 2.12338 A41 2.09130 0.00001 0.00000 0.00016 0.00016 2.09145 A42 2.06851 -0.00002 0.00000 -0.00016 -0.00016 2.06835 A43 2.09389 -0.00001 0.00000 0.00001 0.00001 2.09391 A44 2.09373 0.00001 0.00000 -0.00008 -0.00008 2.09365 A45 2.09556 0.00000 0.00000 0.00006 0.00006 2.09563 A46 2.08713 0.00000 0.00000 -0.00003 -0.00003 2.08710 A47 2.09773 0.00000 0.00000 -0.00008 -0.00008 2.09765 A48 2.09832 0.00000 0.00000 0.00011 0.00011 2.09844 A49 2.09502 0.00000 0.00000 0.00001 0.00001 2.09503 A50 2.09558 0.00000 0.00000 0.00018 0.00018 2.09576 A51 2.09258 0.00000 0.00000 -0.00019 -0.00019 2.09239 A52 2.12210 0.00001 0.00000 0.00003 0.00003 2.12213 A53 2.09080 -0.00002 0.00000 -0.00003 -0.00003 2.09078 A54 2.07028 0.00001 0.00000 0.00000 0.00000 2.07028 A55 1.94412 0.00003 0.00000 -0.00028 -0.00028 1.94384 A56 1.94507 -0.00007 0.00000 -0.00002 -0.00002 1.94505 A57 1.94491 0.00001 0.00000 0.00022 0.00022 1.94513 A58 1.85862 0.00001 0.00000 0.00003 0.00003 1.85865 A59 1.88330 -0.00001 0.00000 0.00007 0.00007 1.88337 A60 1.88409 0.00003 0.00000 -0.00002 -0.00002 1.88408 D1 -3.11271 0.00051 0.00000 0.02489 0.02491 -3.08780 D2 0.02173 -0.00058 0.00000 -0.02709 -0.02711 -0.00538 D3 0.01475 0.00037 0.00000 0.02840 0.02843 0.04318 D4 -3.13400 -0.00073 0.00000 -0.02357 -0.02360 3.12559 D5 2.08560 -0.00007 0.00000 0.00278 0.00278 2.08838 D6 -2.12455 -0.00007 0.00000 0.00262 0.00262 -2.12194 D7 -0.01865 -0.00008 0.00000 0.00274 0.00274 -0.01591 D8 -1.04235 0.00007 0.00000 -0.00063 -0.00063 -1.04298 D9 1.03069 0.00006 0.00000 -0.00080 -0.00079 1.02989 D10 3.13659 0.00005 0.00000 -0.00068 -0.00067 3.13592 D11 -2.61800 -0.00228 0.00000 0.00000 0.00001 -2.61799 D12 1.60776 0.00011 0.00000 0.05120 0.05114 1.65890 D13 -0.66714 -0.00008 0.00000 0.04998 0.05002 -0.61712 D14 0.53063 -0.00121 0.00000 0.05106 0.05105 0.58168 D15 -1.52680 0.00118 0.00000 0.10226 0.10219 -1.42461 D16 2.48148 0.00100 0.00000 0.10105 0.10107 2.58255 D17 0.95350 -0.00084 0.00000 -0.01704 -0.01690 0.93661 D18 3.05109 -0.00072 0.00000 -0.01762 -0.01748 3.03361 D19 -1.12633 -0.00082 0.00000 -0.01671 -0.01658 -1.14290 D20 -1.08698 0.00065 0.00000 0.01438 0.01423 -1.07275 D21 1.01061 0.00077 0.00000 0.01380 0.01364 1.02425 D22 3.11638 0.00067 0.00000 0.01470 0.01455 3.13092 D23 -3.01919 0.00004 0.00000 -0.00317 -0.00316 -3.02235 D24 -0.92161 0.00017 0.00000 -0.00376 -0.00374 -0.92535 D25 1.18416 0.00006 0.00000 -0.00285 -0.00283 1.18133 D26 1.31578 -0.00043 0.00000 -0.00564 -0.00579 1.30999 D27 -0.83016 -0.00059 0.00000 -0.00930 -0.00945 -0.83961 D28 -2.88779 -0.00049 0.00000 -0.00863 -0.00877 -2.89656 D29 -2.96056 0.00088 0.00000 0.02330 0.02348 -2.93708 D30 1.17668 0.00073 0.00000 0.01964 0.01982 1.19650 D31 -0.88095 0.00082 0.00000 0.02032 0.02050 -0.86045 D32 -0.95045 -0.00028 0.00000 -0.00008 -0.00012 -0.95057 D33 -3.09640 -0.00044 0.00000 -0.00374 -0.00378 -3.10017 D34 1.12916 -0.00034 0.00000 -0.00306 -0.00310 1.12607 D35 2.95790 -0.00012 0.00000 -0.00428 -0.00428 2.95362 D36 -1.24592 -0.00008 0.00000 -0.00299 -0.00298 -1.24890 D37 0.86025 -0.00012 0.00000 -0.00445 -0.00445 0.85579 D38 -1.17652 0.00007 0.00000 0.00037 0.00037 -1.17615 D39 0.90285 0.00011 0.00000 0.00167 0.00167 0.90451 D40 3.00901 0.00007 0.00000 0.00020 0.00020 3.00921 D41 0.89824 -0.00002 0.00000 0.00007 0.00007 0.89830 D42 2.97761 0.00003 0.00000 0.00136 0.00136 2.97897 D43 -1.19941 -0.00001 0.00000 -0.00011 -0.00011 -1.19952 D44 -3.11524 0.00023 0.00000 0.00346 0.00346 -3.11178 D45 -1.02156 0.00019 0.00000 0.00222 0.00222 -1.01934 D46 1.06903 0.00021 0.00000 0.00219 0.00219 1.07123 D47 0.98644 -0.00015 0.00000 0.00165 0.00164 0.98809 D48 3.08013 -0.00019 0.00000 0.00041 0.00041 3.08054 D49 -1.11246 -0.00016 0.00000 0.00038 0.00038 -1.11209 D50 -1.08373 0.00000 0.00000 0.00171 0.00171 -1.08202 D51 1.00996 -0.00004 0.00000 0.00047 0.00047 1.01043 D52 3.10055 -0.00001 0.00000 0.00044 0.00044 3.10099 D53 1.25742 -0.00010 0.00000 -0.00122 -0.00122 1.25620 D54 -1.86816 -0.00010 0.00000 -0.00195 -0.00195 -1.87011 D55 -2.89419 0.00012 0.00000 -0.00451 -0.00451 -2.89870 D56 0.26342 0.00013 0.00000 -0.00524 -0.00524 0.25818 D57 -0.81167 -0.00001 0.00000 -0.00332 -0.00332 -0.81498 D58 2.34594 0.00000 0.00000 -0.00404 -0.00404 2.34189 D59 -3.12450 0.00001 0.00000 -0.00081 -0.00081 -3.12531 D60 0.02136 0.00001 0.00000 -0.00105 -0.00105 0.02031 D61 0.00186 0.00000 0.00000 -0.00011 -0.00011 0.00175 D62 -3.13546 0.00001 0.00000 -0.00036 -0.00036 -3.13582 D63 3.12384 0.00000 0.00000 0.00082 0.00082 3.12466 D64 -0.02009 0.00000 0.00000 0.00094 0.00094 -0.01916 D65 -0.00226 0.00000 0.00000 0.00012 0.00012 -0.00215 D66 3.13699 0.00000 0.00000 0.00023 0.00023 3.13722 D67 -0.00032 0.00000 0.00000 -0.00002 -0.00002 -0.00034 D68 -3.13950 0.00000 0.00000 -0.00029 -0.00029 -3.13979 D69 3.13705 -0.00001 0.00000 0.00022 0.00022 3.13727 D70 -0.00213 0.00000 0.00000 -0.00004 -0.00004 -0.00217 D71 -0.00090 0.00000 0.00000 0.00017 0.00017 -0.00074 D72 -3.14077 0.00000 0.00000 -0.00003 -0.00003 -3.14080 D73 3.13828 0.00000 0.00000 0.00043 0.00043 3.13871 D74 -0.00158 0.00000 0.00000 0.00023 0.00023 -0.00135 D75 0.00051 0.00000 0.00000 -0.00017 -0.00017 0.00034 D76 -3.13950 0.00000 0.00000 -0.00023 -0.00023 -3.13973 D77 3.14037 0.00000 0.00000 0.00003 0.00003 3.14040 D78 0.00036 0.00000 0.00000 -0.00003 -0.00003 0.00033 D79 0.00112 0.00000 0.00000 0.00002 0.00002 0.00115 D80 -3.13815 0.00000 0.00000 -0.00009 -0.00009 -3.13825 D81 3.14114 0.00000 0.00000 0.00009 0.00009 3.14123 D82 0.00186 0.00000 0.00000 -0.00003 -0.00003 0.00183 Item Value Threshold Converged? Maximum Force 0.001500 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.195776 0.001800 NO RMS Displacement 0.035239 0.001200 NO Predicted change in Energy=-2.583931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597391 0.320566 0.641294 2 6 0 0.704321 0.039502 0.762797 3 6 0 1.561144 0.113792 2.010447 4 1 0 2.583852 0.352865 1.675359 5 6 0 1.641103 -1.275715 2.691996 6 1 0 1.975608 -2.044405 1.983454 7 1 0 2.343058 -1.270143 3.534153 8 1 0 0.658854 -1.585482 3.066544 9 14 0 1.182992 1.518727 3.265981 10 6 0 -0.380913 1.198163 4.292043 11 1 0 -0.454183 1.917370 5.116831 12 1 0 -1.288592 1.304627 3.687342 13 1 0 -0.395230 0.192414 4.727611 14 6 0 1.026464 3.175305 2.362494 15 1 0 0.840532 3.990810 3.071296 16 1 0 1.939486 3.421853 1.807699 17 1 0 0.202226 3.154563 1.641431 18 6 0 2.670068 1.599038 4.444011 19 6 0 3.906846 2.109656 4.004040 20 6 0 5.018810 2.161075 4.845109 21 6 0 4.921343 1.699443 6.159422 22 6 0 3.707934 1.189658 6.622145 23 6 0 2.599892 1.142629 5.772833 24 1 0 1.664482 0.743608 6.158486 25 1 0 3.622529 0.829629 7.644593 26 1 0 5.785356 1.738553 6.817985 27 1 0 5.959933 2.562467 4.477007 28 1 0 4.008411 2.479720 2.985163 29 6 0 -1.395638 0.159192 -0.621928 30 1 0 -2.223508 -0.550200 -0.484653 31 1 0 -1.848344 1.110040 -0.935236 32 1 0 -0.772457 -0.205674 -1.445722 33 1 0 -1.152456 0.686863 1.505546 34 1 0 1.217343 -0.339881 -0.126159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337241 0.000000 3 C 2.564489 1.515353 0.000000 4 H 3.345242 2.112724 1.102439 0.000000 5 C 3.429919 2.515783 1.549720 2.138831 0.000000 6 H 3.743635 2.729257 2.197799 2.492345 1.097638 7 H 4.420998 3.475779 2.201896 2.479365 1.096358 8 H 3.330616 2.819555 2.194766 3.065648 1.095926 9 Si 3.390329 2.946721 1.921772 2.419033 2.889330 10 C 3.760985 3.869859 3.186397 4.043686 3.573341 11 H 4.754022 4.881202 4.118745 4.849852 4.523918 12 H 3.274835 3.758352 3.514408 4.466514 4.028894 13 H 4.093321 4.117298 3.349114 4.268128 3.231993 14 C 3.707960 3.534978 3.127728 3.296025 4.505322 15 H 4.630683 4.578270 4.083620 4.268776 5.340511 16 H 4.173036 3.749367 3.335793 3.138696 4.789379 17 H 3.109855 3.275317 3.350988 3.677337 4.775082 18 C 5.174112 4.455070 3.059069 3.037402 3.520302 19 C 5.898903 5.004734 3.668816 3.203027 4.279694 20 C 7.252672 6.307231 4.917533 4.387021 5.277909 21 C 7.925116 7.047144 5.569491 5.232968 5.624463 22 C 7.420359 6.684049 5.199419 5.141447 5.078969 23 C 6.101729 5.469054 4.036466 4.172922 4.032273 24 H 5.977829 5.525499 4.196853 4.593075 4.011827 25 H 8.192256 7.516605 6.041964 6.077656 5.734696 26 H 8.994535 8.085109 6.602745 6.214206 6.579090 27 H 7.920689 6.912465 5.606182 4.912178 6.047330 28 H 5.600811 4.670181 3.540735 2.875494 4.448976 29 C 1.502987 2.518257 3.959043 4.599064 4.718352 30 H 2.161075 3.236675 4.581484 5.347139 5.054966 31 H 2.161851 3.247378 4.614560 5.199316 5.569998 32 H 2.159447 2.668059 4.182446 4.617134 4.908255 33 H 1.090505 2.101993 2.819035 3.755049 3.614325 34 H 2.078084 1.094242 2.211131 2.364892 2.999559 6 7 8 9 10 6 H 0.000000 7 H 1.771769 0.000000 8 H 1.765654 1.776130 0.000000 9 Si 3.868982 3.032403 3.154458 0.000000 10 C 4.625691 3.753259 3.214287 1.897725 0.000000 11 H 5.605140 4.526551 4.208622 2.502979 1.096769 12 H 4.977374 4.454412 3.539868 2.516368 1.095847 13 H 4.260825 3.325904 2.651632 2.527103 1.096109 14 C 5.318826 4.782072 4.826584 1.893420 3.100477 15 H 6.236635 5.490851 5.579252 2.503273 3.283447 16 H 5.469202 5.015809 5.319597 2.514112 4.062144 17 H 5.503737 5.267218 4.970662 2.505399 3.345639 18 C 4.450987 3.027702 4.010432 1.898842 3.080954 19 C 5.006862 3.753567 5.008232 2.883281 4.393021 20 C 5.927580 4.544394 6.017408 4.197590 5.512720 21 C 6.335018 4.728428 6.206886 4.730743 5.643784 22 C 5.914184 4.177225 5.444317 4.212774 4.706178 23 C 4.990622 3.301382 4.305139 2.904026 3.328817 24 H 5.029980 3.376800 3.999506 3.033023 2.806041 25 H 6.559032 4.789760 5.964449 5.059490 5.234783 26 H 7.224793 5.628963 7.169626 5.817801 6.685452 27 H 6.581483 5.353472 6.877232 5.037375 6.488594 28 H 5.059981 4.139597 5.268019 2.997559 4.755680 29 C 4.796786 5.770083 4.568331 4.859373 5.124085 30 H 5.094779 6.125573 4.689437 5.472838 5.410061 31 H 5.752555 6.573322 5.437474 5.196753 5.430062 32 H 4.763617 5.969814 4.930828 5.384931 5.919968 33 H 4.180072 4.490405 3.298652 3.040632 2.936201 34 H 2.816174 3.940876 3.472288 3.868103 4.943735 11 12 13 14 15 11 H 0.000000 12 H 1.764973 0.000000 13 H 1.769305 1.765580 0.000000 14 C 3.370622 3.257935 4.063573 0.000000 15 H 3.187421 3.482565 4.324153 1.096366 0.000000 16 H 4.352411 4.293739 4.940249 1.096445 1.768640 17 H 3.746989 3.135371 4.319234 1.095322 1.775179 18 C 3.211693 4.041066 3.384535 3.085249 3.309399 19 C 4.504870 5.266967 4.765210 3.482367 3.716319 20 C 5.485151 6.469718 5.762054 4.809456 4.894113 21 C 5.480034 6.695547 5.708517 5.636037 5.607130 22 C 4.485394 5.795823 4.628144 5.410888 5.355089 23 C 3.218375 4.415408 3.311519 4.270581 4.301835 24 H 2.636571 3.891265 2.567807 4.552996 4.555651 25 H 4.918571 6.324916 5.005718 6.335796 6.216720 26 H 6.469757 7.747900 6.705211 6.675530 6.600122 27 H 6.478149 7.399111 6.787345 5.402393 5.497676 28 H 4.977449 5.471027 5.259273 3.124670 3.510878 29 C 6.075433 4.460190 5.442379 4.885724 5.772492 30 H 6.371502 4.660472 5.573308 5.705081 6.530994 31 H 6.262825 4.660410 5.917889 4.837857 5.619714 32 H 6.904760 5.375477 6.197646 5.400893 6.373042 33 H 3.878545 2.271652 3.346576 3.416782 4.164090 34 H 5.947952 4.850454 5.142257 4.311190 5.396350 16 17 18 19 20 16 H 0.000000 17 H 1.765548 0.000000 18 C 3.287331 4.045288 0.000000 19 C 3.227427 4.516410 1.408518 0.000000 20 C 4.505292 5.869417 2.448133 1.395172 0.000000 21 C 5.549384 6.693257 2.832129 2.417261 1.396433 22 C 5.593657 6.399872 2.447249 2.782164 2.412449 23 C 4.620962 5.183162 1.406771 2.402477 2.783715 24 H 5.116441 5.324912 2.163883 3.396456 3.871135 25 H 6.604664 7.289838 3.426791 3.869487 3.399921 26 H 6.536603 7.744232 3.919213 3.403645 2.158323 27 H 4.901810 6.445328 3.428191 2.154971 1.087348 28 H 2.560173 4.092441 2.166795 1.088749 2.140523 29 C 5.260333 4.080222 6.653335 7.302070 8.662631 30 H 6.193755 4.912197 7.270353 8.050120 9.391940 31 H 5.216879 3.876096 7.042121 7.649699 9.037415 32 H 5.576588 4.666016 7.056693 7.546955 8.872138 33 H 4.139030 2.818363 4.906967 5.819222 7.170112 34 H 4.290914 4.045488 5.172646 5.503835 6.739395 21 22 23 24 25 21 C 0.000000 22 C 1.395118 0.000000 23 C 2.418394 1.396889 0.000000 24 H 3.394225 2.142343 1.087629 0.000000 25 H 2.156206 1.087342 2.155745 2.459646 0.000000 26 H 1.087084 2.157619 3.405091 4.290274 2.487417 27 H 2.157313 3.399665 3.871044 4.958479 4.301137 28 H 3.393848 3.870684 3.397477 4.310228 4.958023 29 C 9.394857 8.921038 7.604235 7.461896 9.693650 30 H 10.012668 9.418901 8.080037 7.805235 10.107656 31 H 9.823962 9.380436 8.048979 7.924337 10.179516 32 H 9.689533 9.333346 8.080730 8.041380 10.149954 33 H 7.718479 7.075011 5.700665 5.439504 7.778737 34 H 7.575420 7.354057 6.237579 6.393015 8.218105 26 27 28 29 30 26 H 0.000000 27 H 2.487868 0.000000 28 H 4.289218 2.457821 0.000000 29 C 10.460084 9.267109 6.899254 0.000000 30 H 11.077401 10.063571 7.749636 1.098840 0.000000 31 H 10.898662 9.610989 7.179633 1.098734 1.760730 32 H 10.727245 9.384370 7.049878 1.095499 1.774232 33 H 8.801210 7.933067 5.660225 2.205384 2.576503 34 H 8.567833 7.218374 5.041878 2.706018 3.465863 31 32 33 34 31 H 0.000000 32 H 1.774607 0.000000 33 H 2.573083 3.106606 0.000000 34 H 3.486447 2.391352 3.054932 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2704540 0.3020156 0.2996931 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3796161364 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001651 0.017425 -0.002724 Rot= 0.999999 -0.001124 -0.000182 -0.000463 Ang= -0.14 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938430219 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136322 -0.000072428 0.000012778 2 6 0.000002193 0.000163869 0.000052514 3 6 0.000150858 0.000004023 -0.000271838 4 1 0.000066497 -0.000072589 0.000038899 5 6 -0.000092947 0.000041471 0.000107359 6 1 0.000012273 0.000001109 -0.000014816 7 1 -0.000015968 -0.000009667 -0.000008511 8 1 0.000019319 -0.000016198 0.000016784 9 14 -0.000109959 -0.000148734 0.000090497 10 6 -0.000088095 0.000069911 -0.000082325 11 1 0.000037955 0.000000958 -0.000020150 12 1 0.000047065 -0.000046174 -0.000043481 13 1 0.000034464 -0.000011965 0.000000099 14 6 0.000058433 0.000020705 -0.000019118 15 1 -0.000009904 0.000000224 -0.000013639 16 1 0.000000484 0.000001304 -0.000008048 17 1 -0.000006380 0.000018705 0.000005278 18 6 0.000066926 0.000069856 -0.000039271 19 6 -0.000050656 -0.000019661 -0.000008042 20 6 0.000017786 -0.000016733 0.000043345 21 6 0.000023310 0.000011710 -0.000038712 22 6 -0.000040267 0.000000235 0.000001202 23 6 -0.000021425 -0.000002145 0.000014184 24 1 0.000003482 0.000011523 -0.000010164 25 1 0.000011497 0.000010700 0.000006012 26 1 -0.000002377 -0.000001217 0.000013971 27 1 -0.000003058 0.000005437 0.000015440 28 1 -0.000015905 -0.000009560 0.000002931 29 6 -0.000045101 0.000022464 -0.000025982 30 1 0.000007705 0.000005839 0.000008817 31 1 0.000012490 -0.000012349 -0.000008879 32 1 0.000018375 -0.000010987 -0.000002185 33 1 0.000016348 -0.000017376 0.000116444 34 1 0.000030904 0.000007743 0.000068607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271838 RMS 0.000054916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283621 RMS 0.000052566 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 43 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-04 DEPred=-2.58D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.1794D+00 5.8051D-01 Trust test= 9.24D-01 RLast= 1.94D-01 DXMaxT set to 7.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00103 0.00147 0.00254 0.00272 Eigenvalues --- 0.00338 0.00953 0.01209 0.01964 0.02025 Eigenvalues --- 0.02093 0.02135 0.02158 0.02423 0.02503 Eigenvalues --- 0.02550 0.02644 0.02732 0.02885 0.03097 Eigenvalues --- 0.03298 0.03506 0.03638 0.04212 0.04348 Eigenvalues --- 0.04885 0.05159 0.05308 0.05380 0.05413 Eigenvalues --- 0.07015 0.07136 0.08444 0.08713 0.11596 Eigenvalues --- 0.11878 0.12052 0.12402 0.12650 0.12885 Eigenvalues --- 0.13719 0.13999 0.14173 0.14411 0.14752 Eigenvalues --- 0.14820 0.15106 0.15668 0.15921 0.16009 Eigenvalues --- 0.16021 0.16108 0.16169 0.16593 0.16824 Eigenvalues --- 0.17332 0.18166 0.18765 0.19259 0.19589 Eigenvalues --- 0.19806 0.21338 0.21878 0.22081 0.23394 Eigenvalues --- 0.28146 0.32002 0.32206 0.33410 0.33625 Eigenvalues --- 0.33779 0.33804 0.33919 0.33932 0.33952 Eigenvalues --- 0.34027 0.34089 0.34184 0.34362 0.34413 Eigenvalues --- 0.34689 0.34972 0.35121 0.35127 0.35138 Eigenvalues --- 0.35166 0.35196 0.35811 0.36895 0.41455 Eigenvalues --- 0.41547 0.45481 0.45807 0.46781 0.59909 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.83795838D-06 EMin= 8.07527045D-04 Quartic linear search produced a step of -0.04523. Iteration 1 RMS(Cart)= 0.00974245 RMS(Int)= 0.00001432 Iteration 2 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52702 0.00011 0.00004 0.00012 0.00016 2.52718 R2 2.84023 0.00003 0.00000 0.00007 0.00007 2.84030 R3 2.06076 0.00008 0.00001 -0.00005 -0.00004 2.06072 R4 2.86360 -0.00013 0.00005 -0.00017 -0.00012 2.86349 R5 2.06782 -0.00004 -0.00003 -0.00010 -0.00013 2.06769 R6 2.08331 0.00003 -0.00004 0.00007 0.00003 2.08333 R7 2.92855 0.00002 -0.00004 -0.00014 -0.00018 2.92837 R8 3.63162 -0.00009 0.00004 0.00017 0.00020 3.63182 R9 2.07424 0.00001 -0.00001 0.00006 0.00005 2.07429 R10 2.07182 -0.00002 0.00000 -0.00010 -0.00010 2.07172 R11 2.07100 -0.00001 0.00000 0.00002 0.00002 2.07102 R12 3.58618 -0.00010 -0.00002 -0.00042 -0.00044 3.58574 R13 3.57805 0.00005 -0.00001 0.00039 0.00038 3.57843 R14 3.58829 0.00000 0.00000 0.00003 0.00004 3.58833 R15 2.07259 -0.00002 0.00000 -0.00008 -0.00008 2.07251 R16 2.07085 -0.00002 -0.00001 -0.00021 -0.00022 2.07063 R17 2.07135 0.00001 0.00000 0.00008 0.00009 2.07143 R18 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R19 2.07198 0.00000 0.00000 0.00001 0.00001 2.07199 R20 2.06986 0.00000 0.00001 0.00002 0.00003 2.06989 R21 2.66171 -0.00005 -0.00001 -0.00013 -0.00013 2.66158 R22 2.65841 0.00000 0.00001 0.00004 0.00005 2.65846 R23 2.63649 0.00004 0.00001 0.00012 0.00012 2.63662 R24 2.05744 -0.00001 0.00000 0.00000 0.00000 2.05744 R25 2.63888 -0.00002 0.00000 -0.00008 -0.00009 2.63879 R26 2.05479 -0.00001 0.00000 -0.00001 -0.00001 2.05478 R27 2.63639 0.00001 0.00000 0.00005 0.00006 2.63645 R28 2.05429 0.00001 0.00000 0.00001 0.00002 2.05431 R29 2.63974 -0.00001 0.00000 -0.00005 -0.00005 2.63969 R30 2.05478 0.00000 0.00000 0.00001 0.00001 2.05478 R31 2.05532 -0.00001 0.00000 -0.00005 -0.00005 2.05527 R32 2.07651 -0.00001 0.00001 -0.00006 -0.00005 2.07645 R33 2.07631 -0.00001 0.00001 -0.00003 -0.00002 2.07629 R34 2.07019 0.00001 0.00001 0.00002 0.00003 2.07022 A1 2.17827 0.00005 0.00002 0.00001 0.00003 2.17830 A2 2.08755 -0.00010 -0.00007 -0.00040 -0.00047 2.08709 A3 2.01732 0.00006 0.00005 0.00038 0.00043 2.01774 A4 2.23307 -0.00021 -0.00023 0.00000 -0.00021 2.23285 A5 2.04366 0.00017 0.00009 0.00034 0.00044 2.04410 A6 2.00510 0.00005 0.00021 -0.00040 -0.00017 2.00493 A7 1.85971 0.00012 0.00009 0.00096 0.00109 1.86080 A8 1.92550 0.00011 0.00076 -0.00023 0.00053 1.92603 A9 2.05159 -0.00028 -0.00098 -0.00135 -0.00233 2.04926 A10 1.85485 -0.00007 0.00157 -0.00035 0.00122 1.85607 A11 1.79526 0.00008 -0.00143 0.00139 -0.00004 1.79522 A12 1.95877 0.00007 0.00008 -0.00012 -0.00005 1.95872 A13 1.93879 -0.00003 0.00001 -0.00005 -0.00004 1.93875 A14 1.94582 0.00001 -0.00001 0.00014 0.00013 1.94595 A15 1.93638 0.00004 0.00002 0.00013 0.00015 1.93652 A16 1.87998 0.00000 0.00002 -0.00003 0.00000 1.87998 A17 1.87110 0.00000 0.00000 -0.00005 -0.00005 1.87105 A18 1.88890 -0.00002 -0.00003 -0.00016 -0.00019 1.88870 A19 1.97350 -0.00009 0.00006 0.00029 0.00035 1.97385 A20 1.92212 0.00000 -0.00015 -0.00090 -0.00105 1.92107 A21 1.85681 0.00009 0.00012 0.00117 0.00129 1.85810 A22 1.91523 0.00004 -0.00007 0.00040 0.00033 1.91555 A23 1.89346 0.00003 0.00002 0.00000 0.00002 1.89348 A24 1.90051 -0.00006 0.00004 -0.00099 -0.00095 1.89956 A25 1.92931 -0.00003 -0.00006 -0.00025 -0.00031 1.92900 A26 1.94746 -0.00005 -0.00006 0.00012 0.00006 1.94752 A27 1.96125 -0.00004 0.00005 -0.00066 -0.00061 1.96064 A28 1.87122 0.00006 0.00001 0.00071 0.00073 1.87195 A29 1.87757 0.00003 0.00000 0.00008 0.00008 1.87765 A30 1.87297 0.00003 0.00006 0.00008 0.00013 1.87311 A31 1.93511 0.00000 0.00003 -0.00005 -0.00002 1.93509 A32 1.94910 0.00001 0.00004 -0.00026 -0.00022 1.94888 A33 1.93882 0.00002 -0.00009 0.00051 0.00042 1.93923 A34 1.87663 0.00000 0.00001 0.00000 0.00001 1.87663 A35 1.88817 -0.00002 -0.00001 -0.00028 -0.00029 1.88787 A36 1.87316 -0.00001 0.00003 0.00006 0.00009 1.87325 A37 2.10506 0.00006 0.00000 0.00023 0.00023 2.10529 A38 2.13321 -0.00007 -0.00001 -0.00026 -0.00026 2.13295 A39 2.04482 0.00001 0.00000 0.00004 0.00004 2.04486 A40 2.12338 -0.00001 0.00000 -0.00004 -0.00004 2.12333 A41 2.09145 -0.00001 -0.00001 -0.00005 -0.00006 2.09140 A42 2.06835 0.00002 0.00001 0.00009 0.00010 2.06845 A43 2.09391 0.00000 0.00000 0.00002 0.00002 2.09393 A44 2.09365 0.00001 0.00000 0.00004 0.00005 2.09369 A45 2.09563 -0.00001 0.00000 -0.00007 -0.00007 2.09556 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09765 0.00001 0.00000 0.00008 0.00009 2.09773 A48 2.09844 -0.00001 -0.00001 -0.00008 -0.00009 2.09835 A49 2.09503 -0.00001 0.00000 -0.00002 -0.00002 2.09501 A50 2.09576 -0.00001 -0.00001 -0.00009 -0.00010 2.09566 A51 2.09239 0.00002 0.00001 0.00011 0.00012 2.09251 A52 2.12213 0.00000 0.00000 0.00000 0.00000 2.12213 A53 2.09078 -0.00001 0.00000 -0.00002 -0.00002 2.09076 A54 2.07028 0.00001 0.00000 0.00002 0.00002 2.07029 A55 1.94384 -0.00001 0.00001 -0.00002 -0.00001 1.94383 A56 1.94505 0.00001 0.00000 -0.00002 -0.00002 1.94503 A57 1.94513 -0.00002 -0.00001 -0.00015 -0.00016 1.94498 A58 1.85865 0.00000 0.00000 0.00008 0.00008 1.85873 A59 1.88337 0.00001 0.00000 0.00014 0.00014 1.88350 A60 1.88408 0.00000 0.00000 -0.00002 -0.00002 1.88406 D1 -3.08780 0.00000 -0.00113 -0.00008 -0.00121 -3.08900 D2 -0.00538 -0.00004 0.00123 -0.00130 -0.00008 -0.00546 D3 0.04318 0.00000 -0.00129 -0.00106 -0.00234 0.04084 D4 3.12559 -0.00005 0.00107 -0.00228 -0.00121 3.12438 D5 2.08838 0.00000 -0.00013 0.00190 0.00177 2.09015 D6 -2.12194 0.00000 -0.00012 0.00197 0.00186 -2.12008 D7 -0.01591 0.00000 -0.00012 0.00184 0.00171 -0.01420 D8 -1.04298 0.00001 0.00003 0.00284 0.00287 -1.04011 D9 1.02989 0.00001 0.00004 0.00292 0.00295 1.03284 D10 3.13592 0.00001 0.00003 0.00278 0.00281 3.13873 D11 -2.61799 -0.00006 0.00000 0.00000 0.00000 -2.61799 D12 1.65890 -0.00010 -0.00231 0.00001 -0.00231 1.65660 D13 -0.61712 -0.00004 -0.00226 0.00167 -0.00060 -0.61772 D14 0.58168 -0.00003 -0.00231 0.00118 -0.00113 0.58055 D15 -1.42461 -0.00006 -0.00462 0.00118 -0.00343 -1.42805 D16 2.58255 0.00000 -0.00457 0.00285 -0.00173 2.58083 D17 0.93661 0.00014 0.00076 0.00001 0.00077 0.93738 D18 3.03361 0.00012 0.00079 0.00004 0.00082 3.03443 D19 -1.14290 0.00013 0.00075 0.00002 0.00076 -1.14214 D20 -1.07275 -0.00001 -0.00064 -0.00081 -0.00144 -1.07420 D21 1.02425 -0.00003 -0.00062 -0.00078 -0.00139 1.02286 D22 3.13092 -0.00002 -0.00066 -0.00080 -0.00145 3.12948 D23 -3.02235 -0.00010 0.00014 -0.00220 -0.00205 -3.02440 D24 -0.92535 -0.00012 0.00017 -0.00217 -0.00200 -0.92735 D25 1.18133 -0.00011 0.00013 -0.00219 -0.00206 1.17927 D26 1.30999 -0.00009 0.00026 -0.00970 -0.00943 1.30056 D27 -0.83961 -0.00007 0.00043 -0.00975 -0.00932 -0.84893 D28 -2.89656 -0.00005 0.00040 -0.00877 -0.00837 -2.90493 D29 -2.93708 -0.00003 -0.00106 -0.00824 -0.00931 -2.94639 D30 1.19650 -0.00002 -0.00090 -0.00829 -0.00920 1.18730 D31 -0.86045 0.00000 -0.00093 -0.00731 -0.00825 -0.86870 D32 -0.95057 -0.00004 0.00001 -0.00794 -0.00793 -0.95850 D33 -3.10017 -0.00003 0.00017 -0.00799 -0.00782 -3.10799 D34 1.12607 -0.00001 0.00014 -0.00701 -0.00687 1.11919 D35 2.95362 0.00004 0.00019 0.00493 0.00512 2.95874 D36 -1.24890 0.00007 0.00013 0.00573 0.00587 -1.24303 D37 0.85579 0.00004 0.00020 0.00545 0.00565 0.86144 D38 -1.17615 0.00000 -0.00002 0.00427 0.00425 -1.17190 D39 0.90451 0.00003 -0.00008 0.00507 0.00500 0.90951 D40 3.00921 0.00000 -0.00001 0.00479 0.00478 3.01399 D41 0.89830 -0.00003 0.00000 0.00330 0.00329 0.90160 D42 2.97897 0.00000 -0.00006 0.00410 0.00404 2.98301 D43 -1.19952 -0.00003 0.00000 0.00382 0.00382 -1.19570 D44 -3.11178 -0.00006 -0.00016 0.00017 0.00001 -3.11177 D45 -1.01934 -0.00005 -0.00010 -0.00004 -0.00014 -1.01947 D46 1.07123 -0.00005 -0.00010 0.00021 0.00011 1.07134 D47 0.98809 0.00003 -0.00007 0.00014 0.00007 0.98815 D48 3.08054 0.00004 -0.00002 -0.00006 -0.00008 3.08046 D49 -1.11209 0.00005 -0.00002 0.00019 0.00017 -1.11191 D50 -1.08202 0.00001 -0.00008 0.00050 0.00042 -1.08160 D51 1.01043 0.00002 -0.00002 0.00030 0.00028 1.01070 D52 3.10099 0.00002 -0.00002 0.00055 0.00053 3.10152 D53 1.25620 0.00002 0.00006 -0.00341 -0.00335 1.25285 D54 -1.87011 0.00001 0.00009 -0.00424 -0.00415 -1.87426 D55 -2.89870 -0.00003 0.00020 -0.00238 -0.00218 -2.90088 D56 0.25818 -0.00004 0.00024 -0.00322 -0.00298 0.25520 D57 -0.81498 0.00000 0.00015 -0.00248 -0.00233 -0.81731 D58 2.34189 0.00000 0.00018 -0.00331 -0.00313 2.33876 D59 -3.12531 -0.00001 0.00004 -0.00084 -0.00081 -3.12612 D60 0.02031 0.00000 0.00005 -0.00068 -0.00063 0.01967 D61 0.00175 0.00000 0.00001 -0.00005 -0.00005 0.00170 D62 -3.13582 0.00000 0.00002 0.00011 0.00012 -3.13569 D63 3.12466 0.00001 -0.00004 0.00089 0.00085 3.12551 D64 -0.01916 0.00000 -0.00004 0.00074 0.00070 -0.01846 D65 -0.00215 0.00000 -0.00001 0.00008 0.00008 -0.00207 D66 3.13722 0.00000 -0.00001 -0.00006 -0.00007 3.13715 D67 -0.00034 0.00000 0.00000 0.00007 0.00007 -0.00027 D68 -3.13979 0.00001 0.00001 0.00018 0.00019 -3.13960 D69 3.13727 0.00000 -0.00001 -0.00009 -0.00010 3.13718 D70 -0.00217 0.00000 0.00000 0.00001 0.00002 -0.00216 D71 -0.00074 0.00000 -0.00001 -0.00012 -0.00013 -0.00086 D72 -3.14080 0.00000 0.00000 0.00004 0.00004 -3.14075 D73 3.13871 -0.00001 -0.00002 -0.00022 -0.00024 3.13847 D74 -0.00135 0.00000 -0.00001 -0.00006 -0.00007 -0.00142 D75 0.00034 0.00000 0.00001 0.00015 0.00015 0.00050 D76 -3.13973 0.00000 0.00001 0.00018 0.00019 -3.13955 D77 3.14040 0.00000 0.00000 -0.00001 -0.00001 3.14039 D78 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 D79 0.00115 0.00000 0.00000 -0.00013 -0.00013 0.00101 D80 -3.13825 0.00000 0.00000 0.00001 0.00002 -3.13823 D81 3.14123 0.00000 0.00000 -0.00016 -0.00017 3.14106 D82 0.00183 0.00000 0.00000 -0.00002 -0.00002 0.00182 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.030170 0.001800 NO RMS Displacement 0.009742 0.001200 NO Predicted change in Energy=-3.468413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601858 0.316719 0.648236 2 6 0 0.701779 0.040727 0.761368 3 6 0 1.565477 0.116128 2.004126 4 1 0 2.585626 0.360068 1.664725 5 6 0 1.652892 -1.273235 2.684838 6 1 0 1.985984 -2.040768 1.974336 7 1 0 2.359023 -1.265991 3.523417 8 1 0 0.673517 -1.586049 3.064377 9 14 0 1.186118 1.519177 3.261567 10 6 0 -0.380534 1.199397 4.283244 11 1 0 -0.456960 1.920637 5.105911 12 1 0 -1.286284 1.302618 3.675310 13 1 0 -0.394298 0.194706 4.721379 14 6 0 1.034351 3.177005 2.359140 15 1 0 0.847778 3.992104 3.068238 16 1 0 1.949326 3.422601 1.807140 17 1 0 0.211971 3.158613 1.635871 18 6 0 2.670139 1.598160 4.443565 19 6 0 3.909212 2.105576 4.006584 20 6 0 5.018553 2.156672 4.851236 21 6 0 4.915974 1.697859 6.166099 22 6 0 3.700080 1.191306 6.625930 23 6 0 2.594776 1.144546 5.773088 24 1 0 1.657365 0.748116 6.156478 25 1 0 3.610750 0.833662 7.648882 26 1 0 5.777847 1.736736 6.827487 27 1 0 5.961590 2.555723 4.485510 28 1 0 4.014660 2.473487 2.987321 29 6 0 -1.406739 0.156012 -0.610896 30 1 0 -2.231892 -0.555905 -0.470591 31 1 0 -1.863665 1.106350 -0.919553 32 1 0 -0.787037 -0.205271 -1.438903 33 1 0 -1.153267 0.676891 1.517361 34 1 0 1.211622 -0.333748 -0.131405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337326 0.000000 3 C 2.564374 1.515291 0.000000 4 H 3.345920 2.113507 1.102453 0.000000 5 C 3.429227 2.516118 1.549626 2.139697 0.000000 6 H 3.743422 2.730035 2.197707 2.493881 1.097665 7 H 4.420232 3.476044 2.201866 2.479950 1.096307 8 H 3.329391 2.819761 2.194797 3.066359 1.095937 9 Si 3.387073 2.944724 1.921879 2.419104 2.889301 10 C 3.747184 3.862322 3.186662 4.044654 3.578217 11 H 4.739664 4.873581 4.119172 4.851234 4.529226 12 H 3.256319 3.746442 3.511860 4.463468 4.031726 13 H 4.080253 4.111787 3.351173 4.272053 3.239343 14 C 3.712897 3.535494 3.126834 3.289955 4.504809 15 H 4.633175 4.577811 4.082967 4.263995 5.340319 16 H 4.183073 3.753277 3.334502 3.131177 4.786345 17 H 3.116746 3.275040 3.350270 3.669732 4.776805 18 C 5.172289 4.456300 3.060646 3.043348 3.517502 19 C 5.901547 5.008259 3.668901 3.206709 4.272512 20 C 7.255319 6.311797 4.918698 4.393265 5.271169 21 C 7.924697 7.051003 5.572228 5.242383 5.620879 22 C 7.416494 6.686309 5.203230 5.152331 5.079089 23 C 6.096546 5.469844 4.040071 4.182600 4.033621 24 H 5.969165 5.524560 4.201177 4.603053 4.017234 25 H 8.186717 7.518557 6.046591 6.089770 5.737069 26 H 8.994455 8.089543 6.605697 6.224114 6.575464 27 H 7.925696 6.918096 5.606665 4.916794 6.038892 28 H 5.606710 4.674224 3.538687 2.873663 4.439298 29 C 1.503022 2.518382 3.959040 4.599899 4.718681 30 H 2.161078 3.237301 4.582124 5.348557 5.055971 31 H 2.161860 3.246930 4.613833 5.199194 5.569581 32 H 2.159378 2.668011 4.182352 4.618114 4.909078 33 H 1.090484 2.101768 2.818327 3.755185 3.611167 34 H 2.078378 1.094173 2.210904 2.365449 3.001430 6 7 8 9 10 6 H 0.000000 7 H 1.771748 0.000000 8 H 1.765652 1.775975 0.000000 9 Si 3.869103 3.033386 3.153423 0.000000 10 C 4.629269 3.763064 3.217976 1.897494 0.000000 11 H 5.609587 4.537471 4.212207 2.502495 1.096726 12 H 4.977879 4.461960 3.543792 2.516119 1.095729 13 H 4.267240 3.339091 2.656497 2.526458 1.096155 14 C 5.317784 4.780220 4.828482 1.893621 3.100808 15 H 6.235999 5.489865 5.580876 2.503442 3.283931 16 H 5.466049 5.009626 5.319296 2.514133 4.062262 17 H 5.504112 5.267807 4.976493 2.505914 3.346368 18 C 4.450500 3.024372 4.003479 1.898861 3.080799 19 C 5.002100 3.742192 4.998557 2.883427 4.393134 20 C 5.923810 4.533302 6.006677 4.197738 5.512634 21 C 6.335065 4.722941 6.197030 4.730756 5.643280 22 C 5.917918 4.178795 5.436768 4.212652 4.705279 23 C 4.994734 3.305645 4.299361 2.903860 3.327929 24 H 5.037478 3.388505 3.997171 3.032675 2.804585 25 H 6.565263 4.795292 5.958190 5.059377 5.233701 26 H 7.225014 5.623309 7.159335 5.817825 6.684876 27 H 6.575649 5.339439 6.865684 5.037618 6.488688 28 H 5.051748 4.124588 5.258232 2.997760 4.756097 29 C 4.797899 5.770234 4.568356 4.855626 5.108264 30 H 5.096367 6.126404 4.690266 5.469713 5.395142 31 H 5.753150 6.572601 5.436727 5.191664 5.410862 32 H 4.765385 5.970548 4.931460 5.381588 5.906040 33 H 4.177247 4.487230 3.294131 3.037174 2.918945 34 H 2.819166 3.942503 3.474311 3.866037 4.937066 11 12 13 14 15 11 H 0.000000 12 H 1.765317 0.000000 13 H 1.769358 1.765608 0.000000 14 C 3.368563 3.260517 4.063904 0.000000 15 H 3.185189 3.486558 4.323871 1.096365 0.000000 16 H 4.350631 4.295760 4.940108 1.096449 1.768646 17 H 3.744494 3.138279 4.321189 1.095338 1.775003 18 C 3.212700 4.041144 3.381958 3.084377 3.308095 19 C 4.506238 5.267605 4.762621 3.482364 3.716431 20 C 5.486513 6.470176 5.758918 4.808897 4.893185 21 C 5.481063 6.695390 5.704882 5.634519 5.604509 22 C 4.485907 5.795030 4.624333 5.408752 5.351380 23 C 3.218778 4.414554 3.307998 4.268589 4.298465 24 H 2.636071 3.889568 2.564195 4.550541 4.551496 25 H 4.918788 6.323775 5.001894 6.333281 6.212251 26 H 6.470739 7.747685 6.701412 6.673923 6.597289 27 H 6.479662 7.399890 6.784346 5.402326 5.497538 28 H 4.978901 5.472136 5.257253 3.125987 3.513103 29 C 6.057876 4.438556 5.427679 4.889420 5.773602 30 H 6.354606 4.640773 5.558482 5.710546 6.533916 31 H 6.240841 4.635154 5.900021 4.841068 5.619784 32 H 6.889342 5.355199 6.185734 5.402071 6.372198 33 H 3.861274 2.250771 3.327803 3.427073 4.171335 34 H 5.941035 4.838213 5.138848 4.308088 5.392875 16 17 18 19 20 16 H 0.000000 17 H 1.765623 0.000000 18 C 3.286167 4.044843 0.000000 19 C 3.226958 4.516499 1.408448 0.000000 20 C 4.504359 5.869045 2.448098 1.395237 0.000000 21 C 5.547635 6.692116 2.832109 2.417293 1.396387 22 C 5.591471 6.398272 2.447248 2.782193 2.412435 23 C 4.618970 5.181775 1.406797 2.402469 2.783686 24 H 5.114181 5.323115 2.163875 3.396403 3.871081 25 H 6.602187 7.287894 3.426844 3.869519 3.399866 26 H 6.534799 7.742970 3.919201 3.403723 2.158342 27 H 4.901368 6.445312 3.428168 2.155054 1.087343 28 H 2.561103 4.093441 2.166698 1.088749 2.140643 29 C 5.270737 4.084580 6.651939 7.306248 8.667289 30 H 6.204768 4.920091 7.267656 8.052436 9.394087 31 H 5.228649 3.879464 7.039907 7.654501 9.042683 32 H 5.584437 4.665616 7.057468 7.553020 8.879724 33 H 4.153189 2.834936 4.902024 5.819456 7.169089 34 H 4.290958 4.039697 5.175895 5.509106 6.746972 21 22 23 24 25 21 C 0.000000 22 C 1.395148 0.000000 23 C 2.418383 1.396862 0.000000 24 H 3.394206 2.142308 1.087604 0.000000 25 H 2.156175 1.087345 2.155795 2.459735 0.000000 26 H 1.087093 2.157599 3.405053 4.290220 2.487276 27 H 2.157225 3.399626 3.871010 4.958420 4.301030 28 H 3.393905 3.870713 3.397448 4.310139 4.958056 29 C 9.395832 8.917571 7.598985 7.452294 9.688051 30 H 10.010849 9.412844 8.072904 7.793898 10.099168 31 H 9.824452 9.375328 8.041803 7.911776 10.171610 32 H 9.694447 9.334140 8.079077 8.035787 10.149273 33 H 7.712900 7.065202 5.690144 5.424586 7.766336 34 H 7.583417 7.360692 6.241915 6.395827 8.225055 26 27 28 29 30 26 H 0.000000 27 H 2.487842 0.000000 28 H 4.289348 2.458021 0.000000 29 C 10.461668 9.274925 6.907201 0.000000 30 H 11.075832 10.068679 7.755887 1.098812 0.000000 31 H 10.899849 9.620291 7.189397 1.098723 1.760752 32 H 10.733233 9.394984 7.058576 1.095514 1.774310 33 H 8.795513 7.934803 5.665334 2.205684 2.575882 34 H 8.576916 7.226835 5.046191 2.706583 3.467303 31 32 33 34 31 H 0.000000 32 H 1.774599 0.000000 33 H 2.574422 3.106740 0.000000 34 H 3.486037 2.391798 3.054918 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2725766 0.3020753 0.2996671 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4756594804 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001083 -0.000604 -0.000706 Rot= 1.000000 0.000094 0.000146 0.000140 Ang= 0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938433493 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061890 -0.000185790 0.000024081 2 6 0.000062756 0.000210258 -0.000034045 3 6 -0.000043524 0.000144988 0.000030204 4 1 0.000034949 -0.000178702 -0.000008513 5 6 -0.000028583 -0.000016732 0.000036642 6 1 0.000000824 -0.000005790 -0.000004222 7 1 0.000002466 0.000005436 -0.000001707 8 1 0.000008426 -0.000002574 0.000004529 9 14 0.000023497 0.000001330 -0.000025480 10 6 -0.000009874 -0.000015848 -0.000011102 11 1 -0.000002506 0.000008682 -0.000003312 12 1 0.000004407 0.000004955 0.000007022 13 1 0.000000766 0.000005526 -0.000001887 14 6 -0.000005825 -0.000006111 -0.000002015 15 1 0.000005627 0.000004053 -0.000006864 16 1 0.000004434 0.000001997 0.000002259 17 1 -0.000006528 -0.000010671 -0.000005719 18 6 0.000009647 0.000001056 -0.000004576 19 6 0.000001969 0.000000935 0.000003049 20 6 0.000002657 -0.000010242 -0.000005273 21 6 -0.000003708 0.000007419 -0.000003811 22 6 -0.000011328 0.000000345 0.000003028 23 6 -0.000004807 0.000007674 0.000012473 24 1 -0.000000943 0.000001339 -0.000001077 25 1 0.000002123 0.000004352 0.000000800 26 1 -0.000001362 0.000002081 0.000003140 27 1 -0.000001324 0.000001057 0.000002942 28 1 -0.000003227 -0.000001579 0.000003420 29 6 0.000007488 0.000003175 0.000007397 30 1 -0.000000188 -0.000002528 -0.000001233 31 1 0.000003034 -0.000006237 -0.000004887 32 1 0.000001428 -0.000004644 -0.000003356 33 1 0.000000462 0.000021210 -0.000006038 34 1 0.000008660 0.000009583 -0.000005871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210258 RMS 0.000038595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127951 RMS 0.000016858 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 43 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.27D-06 DEPred=-3.47D-06 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 1.1794D+00 9.5681D-02 Trust test= 9.44D-01 RLast= 3.19D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00080 0.00103 0.00147 0.00254 0.00271 Eigenvalues --- 0.00376 0.00955 0.01209 0.01970 0.02026 Eigenvalues --- 0.02095 0.02135 0.02158 0.02421 0.02499 Eigenvalues --- 0.02535 0.02645 0.02732 0.02867 0.03076 Eigenvalues --- 0.03340 0.03506 0.03629 0.04206 0.04348 Eigenvalues --- 0.04916 0.05123 0.05307 0.05378 0.05411 Eigenvalues --- 0.07016 0.07136 0.08409 0.08697 0.11589 Eigenvalues --- 0.11854 0.12017 0.12400 0.12692 0.12878 Eigenvalues --- 0.13671 0.13995 0.14171 0.14398 0.14741 Eigenvalues --- 0.14819 0.15115 0.15667 0.15916 0.16012 Eigenvalues --- 0.16021 0.16107 0.16164 0.16606 0.16806 Eigenvalues --- 0.17262 0.18242 0.18744 0.19277 0.19588 Eigenvalues --- 0.19815 0.21333 0.21878 0.22079 0.23390 Eigenvalues --- 0.28084 0.32073 0.32206 0.33410 0.33625 Eigenvalues --- 0.33777 0.33807 0.33914 0.33931 0.33952 Eigenvalues --- 0.34028 0.34088 0.34184 0.34365 0.34409 Eigenvalues --- 0.34689 0.34971 0.35121 0.35128 0.35141 Eigenvalues --- 0.35166 0.35208 0.35769 0.36910 0.41456 Eigenvalues --- 0.41548 0.45482 0.45807 0.46785 0.59849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64239398D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94168 0.05832 Iteration 1 RMS(Cart)= 0.00157207 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52718 0.00002 -0.00001 0.00005 0.00004 2.52722 R2 2.84030 0.00000 0.00000 -0.00001 -0.00001 2.84029 R3 2.06072 0.00000 0.00000 0.00001 0.00001 2.06073 R4 2.86349 0.00001 0.00001 -0.00001 0.00000 2.86349 R5 2.06769 0.00000 0.00001 0.00000 0.00001 2.06770 R6 2.08333 0.00000 0.00000 -0.00003 -0.00003 2.08330 R7 2.92837 0.00002 0.00001 0.00012 0.00013 2.92850 R8 3.63182 -0.00003 -0.00001 -0.00008 -0.00010 3.63173 R9 2.07429 0.00001 0.00000 0.00003 0.00002 2.07431 R10 2.07172 0.00000 0.00001 0.00000 0.00001 2.07173 R11 2.07102 -0.00001 0.00000 -0.00004 -0.00004 2.07098 R12 3.58574 0.00000 0.00003 -0.00001 0.00002 3.58576 R13 3.57843 -0.00001 -0.00002 -0.00002 -0.00004 3.57839 R14 3.58833 0.00001 0.00000 -0.00001 -0.00001 3.58832 R15 2.07251 0.00000 0.00000 0.00000 0.00001 2.07252 R16 2.07063 -0.00001 0.00001 -0.00004 -0.00003 2.07060 R17 2.07143 0.00000 -0.00001 0.00000 0.00000 2.07143 R18 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R19 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R20 2.06989 0.00001 0.00000 0.00002 0.00002 2.06991 R21 2.66158 -0.00001 0.00001 -0.00002 -0.00001 2.66157 R22 2.65846 0.00001 0.00000 0.00002 0.00001 2.65848 R23 2.63662 0.00000 -0.00001 -0.00001 -0.00001 2.63660 R24 2.05744 0.00000 0.00000 -0.00001 -0.00001 2.05743 R25 2.63879 0.00000 0.00001 0.00000 0.00000 2.63879 R26 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05478 R27 2.63645 0.00000 0.00000 0.00000 0.00000 2.63645 R28 2.05431 0.00000 0.00000 0.00001 0.00000 2.05431 R29 2.63969 0.00000 0.00000 0.00000 0.00000 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05527 0.00000 0.00000 -0.00001 -0.00001 2.05527 R32 2.07645 0.00000 0.00000 0.00000 0.00000 2.07646 R33 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R34 2.07022 0.00000 0.00000 0.00001 0.00001 2.07023 A1 2.17830 -0.00001 0.00000 -0.00003 -0.00004 2.17827 A2 2.08709 0.00001 0.00003 0.00002 0.00005 2.08714 A3 2.01774 0.00000 -0.00002 0.00001 -0.00001 2.01773 A4 2.23285 0.00003 0.00001 0.00017 0.00018 2.23304 A5 2.04410 -0.00002 -0.00003 -0.00004 -0.00006 2.04404 A6 2.00493 -0.00002 0.00001 -0.00012 -0.00011 2.00482 A7 1.86080 0.00000 -0.00006 0.00013 0.00007 1.86087 A8 1.92603 0.00000 -0.00003 0.00012 0.00009 1.92612 A9 2.04926 0.00001 0.00014 -0.00020 -0.00006 2.04920 A10 1.85607 -0.00005 -0.00007 -0.00005 -0.00013 1.85595 A11 1.79522 0.00006 0.00000 0.00034 0.00034 1.79556 A12 1.95872 -0.00001 0.00000 -0.00028 -0.00028 1.95844 A13 1.93875 -0.00001 0.00000 -0.00006 -0.00006 1.93870 A14 1.94595 -0.00001 -0.00001 -0.00013 -0.00013 1.94582 A15 1.93652 0.00001 -0.00001 0.00016 0.00015 1.93667 A16 1.87998 0.00000 0.00000 -0.00003 -0.00003 1.87995 A17 1.87105 0.00000 0.00000 0.00004 0.00004 1.87109 A18 1.88870 0.00000 0.00001 0.00003 0.00004 1.88874 A19 1.97385 -0.00001 -0.00002 -0.00034 -0.00036 1.97349 A20 1.92107 0.00000 0.00006 0.00014 0.00020 1.92127 A21 1.85810 0.00000 -0.00008 0.00014 0.00007 1.85817 A22 1.91555 0.00000 -0.00002 -0.00007 -0.00008 1.91547 A23 1.89348 0.00000 0.00000 -0.00001 -0.00001 1.89347 A24 1.89956 0.00001 0.00006 0.00015 0.00020 1.89976 A25 1.92900 0.00000 0.00002 -0.00001 0.00001 1.92901 A26 1.94752 0.00001 0.00000 0.00009 0.00009 1.94762 A27 1.96064 0.00000 0.00004 -0.00010 -0.00006 1.96058 A28 1.87195 0.00000 -0.00004 0.00002 -0.00002 1.87193 A29 1.87765 0.00000 0.00000 0.00001 0.00000 1.87765 A30 1.87311 0.00000 -0.00001 -0.00001 -0.00002 1.87309 A31 1.93509 0.00001 0.00000 0.00003 0.00004 1.93513 A32 1.94888 0.00000 0.00001 0.00010 0.00011 1.94899 A33 1.93923 -0.00002 -0.00002 -0.00015 -0.00017 1.93906 A34 1.87663 -0.00001 0.00000 -0.00004 -0.00004 1.87660 A35 1.88787 0.00000 0.00002 0.00001 0.00002 1.88790 A36 1.87325 0.00001 -0.00001 0.00005 0.00005 1.87330 A37 2.10529 0.00000 -0.00001 0.00001 -0.00001 2.10528 A38 2.13295 0.00000 0.00002 -0.00002 0.00000 2.13294 A39 2.04486 0.00000 0.00000 0.00001 0.00001 2.04487 A40 2.12333 0.00000 0.00000 0.00000 0.00001 2.12334 A41 2.09140 0.00000 0.00000 -0.00004 -0.00003 2.09136 A42 2.06845 0.00000 -0.00001 0.00003 0.00003 2.06848 A43 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A44 2.09369 0.00000 0.00000 0.00001 0.00001 2.09370 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08710 0.00000 0.00000 0.00001 0.00001 2.08712 A47 2.09773 0.00000 -0.00001 0.00000 0.00000 2.09773 A48 2.09835 0.00000 0.00001 -0.00002 -0.00001 2.09834 A49 2.09501 0.00000 0.00000 -0.00001 0.00000 2.09501 A50 2.09566 0.00000 0.00001 -0.00003 -0.00003 2.09563 A51 2.09251 0.00001 -0.00001 0.00004 0.00003 2.09254 A52 2.12213 0.00000 0.00000 -0.00001 -0.00001 2.12211 A53 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A54 2.07029 0.00000 0.00000 0.00001 0.00001 2.07031 A55 1.94383 0.00000 0.00000 0.00000 0.00000 1.94384 A56 1.94503 0.00000 0.00000 0.00003 0.00003 1.94506 A57 1.94498 0.00000 0.00001 0.00001 0.00002 1.94499 A58 1.85873 0.00000 0.00000 -0.00001 -0.00001 1.85871 A59 1.88350 0.00000 -0.00001 -0.00001 -0.00002 1.88349 A60 1.88406 0.00000 0.00000 -0.00002 -0.00002 1.88404 D1 -3.08900 0.00003 0.00007 -0.00020 -0.00013 -3.08914 D2 -0.00546 -0.00003 0.00000 0.00010 0.00010 -0.00536 D3 0.04084 0.00004 0.00014 0.00016 0.00029 0.04113 D4 3.12438 -0.00002 0.00007 0.00045 0.00052 3.12491 D5 2.09015 0.00000 -0.00010 0.00034 0.00024 2.09039 D6 -2.12008 0.00001 -0.00011 0.00035 0.00024 -2.11984 D7 -0.01420 0.00000 -0.00010 0.00035 0.00025 -0.01395 D8 -1.04011 0.00000 -0.00017 0.00000 -0.00017 -1.04028 D9 1.03284 0.00000 -0.00017 0.00000 -0.00017 1.03268 D10 3.13873 0.00000 -0.00016 0.00000 -0.00016 3.13856 D11 -2.61799 -0.00013 0.00000 0.00000 0.00000 -2.61799 D12 1.65660 -0.00007 0.00013 -0.00007 0.00007 1.65666 D13 -0.61772 -0.00006 0.00003 0.00041 0.00044 -0.61727 D14 0.58055 -0.00007 0.00007 -0.00029 -0.00023 0.58032 D15 -1.42805 -0.00001 0.00020 -0.00036 -0.00016 -1.42821 D16 2.58083 0.00000 0.00010 0.00011 0.00021 2.58104 D17 0.93738 -0.00001 -0.00004 -0.00023 -0.00028 0.93710 D18 3.03443 -0.00002 -0.00005 -0.00040 -0.00045 3.03398 D19 -1.14214 -0.00001 -0.00004 -0.00034 -0.00039 -1.14253 D20 -1.07420 0.00002 0.00008 -0.00042 -0.00034 -1.07453 D21 1.02286 0.00002 0.00008 -0.00059 -0.00051 1.02235 D22 3.12948 0.00002 0.00008 -0.00053 -0.00045 3.12903 D23 -3.02440 -0.00001 0.00012 -0.00065 -0.00053 -3.02494 D24 -0.92735 -0.00001 0.00012 -0.00082 -0.00070 -0.92805 D25 1.17927 -0.00001 0.00012 -0.00076 -0.00064 1.17863 D26 1.30056 -0.00001 0.00055 0.00077 0.00132 1.30189 D27 -0.84893 0.00000 0.00054 0.00099 0.00154 -0.84740 D28 -2.90493 -0.00001 0.00049 0.00066 0.00115 -2.90378 D29 -2.94639 0.00003 0.00054 0.00107 0.00162 -2.94477 D30 1.18730 0.00003 0.00054 0.00129 0.00183 1.18913 D31 -0.86870 0.00002 0.00048 0.00096 0.00144 -0.86726 D32 -0.95850 -0.00001 0.00046 0.00107 0.00153 -0.95696 D33 -3.10799 0.00000 0.00046 0.00129 0.00175 -3.10625 D34 1.11919 -0.00001 0.00040 0.00096 0.00136 1.12055 D35 2.95874 0.00000 -0.00030 0.00097 0.00067 2.95941 D36 -1.24303 0.00000 -0.00034 0.00105 0.00071 -1.24232 D37 0.86144 0.00000 -0.00033 0.00104 0.00071 0.86215 D38 -1.17190 0.00000 -0.00025 0.00087 0.00062 -1.17128 D39 0.90951 -0.00001 -0.00029 0.00095 0.00066 0.91017 D40 3.01399 0.00000 -0.00028 0.00093 0.00065 3.01464 D41 0.90160 0.00000 -0.00019 0.00100 0.00081 0.90241 D42 2.98301 0.00000 -0.00024 0.00108 0.00085 2.98386 D43 -1.19570 0.00000 -0.00022 0.00107 0.00084 -1.19485 D44 -3.11177 -0.00001 0.00000 -0.00025 -0.00025 -3.11202 D45 -1.01947 -0.00001 0.00001 -0.00021 -0.00020 -1.01967 D46 1.07134 -0.00001 -0.00001 -0.00018 -0.00018 1.07116 D47 0.98815 0.00000 0.00000 0.00013 0.00012 0.98828 D48 3.08046 0.00000 0.00000 0.00017 0.00017 3.08063 D49 -1.11191 0.00000 -0.00001 0.00020 0.00019 -1.11173 D50 -1.08160 0.00000 -0.00002 0.00009 0.00007 -1.08153 D51 1.01070 0.00000 -0.00002 0.00013 0.00011 1.01082 D52 3.10152 0.00000 -0.00003 0.00016 0.00013 3.10165 D53 1.25285 0.00001 0.00020 -0.00036 -0.00016 1.25269 D54 -1.87426 0.00001 0.00024 -0.00036 -0.00012 -1.87438 D55 -2.90088 0.00000 0.00013 -0.00068 -0.00055 -2.90143 D56 0.25520 0.00000 0.00017 -0.00069 -0.00051 0.25469 D57 -0.81731 0.00000 0.00014 -0.00068 -0.00055 -0.81786 D58 2.33876 0.00000 0.00018 -0.00069 -0.00050 2.33826 D59 -3.12612 0.00000 0.00005 0.00007 0.00012 -3.12601 D60 0.01967 0.00000 0.00004 0.00008 0.00012 0.01980 D61 0.00170 0.00000 0.00000 0.00007 0.00008 0.00177 D62 -3.13569 0.00000 -0.00001 0.00009 0.00008 -3.13561 D63 3.12551 0.00000 -0.00005 -0.00003 -0.00008 3.12543 D64 -0.01846 0.00000 -0.00004 0.00008 0.00004 -0.01841 D65 -0.00207 0.00000 0.00000 -0.00004 -0.00004 -0.00211 D66 3.13715 0.00000 0.00000 0.00008 0.00008 3.13723 D67 -0.00027 0.00000 0.00000 -0.00008 -0.00009 -0.00035 D68 -3.13960 0.00000 -0.00001 0.00005 0.00004 -3.13956 D69 3.13718 0.00000 0.00001 -0.00010 -0.00009 3.13708 D70 -0.00216 0.00000 0.00000 0.00004 0.00004 -0.00212 D71 -0.00086 0.00000 0.00001 0.00005 0.00006 -0.00080 D72 -3.14075 0.00000 0.00000 0.00003 0.00003 -3.14072 D73 3.13847 0.00000 0.00001 -0.00008 -0.00007 3.13840 D74 -0.00142 0.00000 0.00000 -0.00010 -0.00010 -0.00152 D75 0.00050 0.00000 -0.00001 -0.00002 -0.00003 0.00047 D76 -3.13955 0.00000 -0.00001 -0.00007 -0.00008 -3.13963 D77 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D78 0.00035 0.00000 0.00000 -0.00005 -0.00005 0.00029 D79 0.00101 0.00000 0.00001 0.00001 0.00002 0.00103 D80 -3.13823 0.00000 0.00000 -0.00010 -0.00010 -3.13833 D81 3.14106 0.00000 0.00001 0.00007 0.00007 3.14113 D82 0.00182 0.00000 0.00000 -0.00005 -0.00005 0.00177 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005144 0.001800 NO RMS Displacement 0.001572 0.001200 NO Predicted change in Energy=-8.256377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601218 0.317754 0.647460 2 6 0 0.702104 0.040584 0.761562 3 6 0 1.565231 0.115406 2.004752 4 1 0 2.585797 0.358293 1.665909 5 6 0 1.651121 -1.273933 2.685863 6 1 0 1.983642 -2.041936 1.975583 7 1 0 2.357214 -1.267075 3.524484 8 1 0 0.671453 -1.585774 3.065386 9 14 0 1.186008 1.518616 3.261978 10 6 0 -0.380205 1.198034 4.284094 11 1 0 -0.457167 1.919704 5.106338 12 1 0 -1.286182 1.300002 3.676315 13 1 0 -0.392915 0.193597 4.722842 14 6 0 1.032913 3.176273 2.359505 15 1 0 0.846153 3.991341 3.068593 16 1 0 1.947451 3.422443 1.807040 17 1 0 0.210165 3.157195 1.636658 18 6 0 2.670317 1.598223 4.443564 19 6 0 3.909204 2.105633 4.006072 20 6 0 5.018795 2.157063 4.850363 21 6 0 4.916622 1.698692 6.165412 22 6 0 3.700911 1.192177 6.625768 23 6 0 2.595360 1.145045 5.773266 24 1 0 1.658122 0.748566 6.157018 25 1 0 3.611959 0.834815 7.648850 26 1 0 5.778683 1.737854 6.826542 27 1 0 5.961673 2.556137 4.484262 28 1 0 4.014271 2.473273 2.986675 29 6 0 -1.405293 0.157621 -0.612253 30 1 0 -2.231340 -0.553354 -0.472415 31 1 0 -1.860943 1.108367 -0.921526 32 1 0 -0.785359 -0.204559 -1.439700 33 1 0 -1.152886 0.678910 1.516022 34 1 0 1.212213 -0.334360 -0.130869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337345 0.000000 3 C 2.564505 1.515291 0.000000 4 H 3.346035 2.113547 1.102436 0.000000 5 C 3.429516 2.516252 1.549694 2.139647 0.000000 6 H 3.743467 2.730032 2.197736 2.493910 1.097678 7 H 4.420551 3.476075 2.201835 2.479591 1.096312 8 H 3.330086 2.820210 2.194948 3.066374 1.095916 9 Si 3.387026 2.944625 1.921828 2.419338 2.889042 10 C 3.748179 3.862553 3.186252 4.044407 3.576485 11 H 4.740104 4.873610 4.118909 4.851205 4.528012 12 H 3.256985 3.746359 3.511117 4.463269 4.029130 13 H 4.082591 4.112691 3.350890 4.271381 3.237439 14 C 3.711147 3.534884 3.126999 3.291434 4.504778 15 H 4.631630 4.577293 4.083099 4.265316 5.340183 16 H 4.180841 3.752450 3.334917 3.133116 4.787075 17 H 3.114366 3.274303 3.350250 3.671285 4.776199 18 C 5.172325 4.456146 3.060680 3.043014 3.518175 19 C 5.900906 5.007670 3.668855 3.206394 4.273565 20 C 7.254791 6.311228 4.918635 4.392698 5.272383 21 C 7.924729 7.050750 5.572226 5.241654 5.622033 22 C 7.417081 6.686398 5.203302 5.151606 5.079979 23 C 6.097246 5.470049 4.040176 4.182040 4.034241 24 H 5.970381 5.525048 4.201290 4.602495 4.017396 25 H 8.187654 7.518830 6.046692 6.088979 5.737852 26 H 8.994491 8.089274 6.605692 6.223330 6.576690 27 H 7.924831 6.917338 5.606589 4.916316 6.040243 28 H 5.605438 4.673281 3.538574 2.873691 4.440329 29 C 1.503016 2.518370 3.959105 4.599902 4.718960 30 H 2.161076 3.237369 4.582308 5.348677 5.056427 31 H 2.161873 3.246869 4.613864 5.199128 5.569847 32 H 2.159388 2.667995 4.182332 4.618041 4.909202 33 H 1.090491 2.101823 2.818608 3.755398 3.611728 34 H 2.078360 1.094179 2.210834 2.365357 3.001569 6 7 8 9 10 6 H 0.000000 7 H 1.771739 0.000000 8 H 1.765671 1.775988 0.000000 9 Si 3.868922 3.033266 3.152879 0.000000 10 C 4.627569 3.761280 3.215714 1.897503 0.000000 11 H 5.608365 4.536360 4.210420 2.502510 1.096730 12 H 4.975217 4.459515 3.540236 2.516185 1.095713 13 H 4.265333 3.336591 2.654468 2.526420 1.096154 14 C 5.317987 4.780616 4.827630 1.893601 3.100706 15 H 6.236102 5.490180 5.579851 2.503451 3.283894 16 H 5.467097 5.010897 5.319195 2.514199 4.062238 17 H 5.503730 5.267624 4.974917 2.505768 3.346007 18 C 4.451203 3.025338 4.004082 1.898857 3.080790 19 C 5.003299 3.743763 4.999441 2.883412 4.393184 20 C 5.925209 4.535051 6.007858 4.197719 5.512677 21 C 6.336350 4.724493 6.198333 4.730733 5.643261 22 C 5.918845 4.179881 5.437918 4.212646 4.705208 23 C 4.995342 3.306366 4.300163 2.903860 3.327827 24 H 5.037585 3.388477 3.997606 3.032677 2.804398 25 H 6.566054 4.796115 5.959360 5.059395 5.233631 26 H 7.226406 5.624911 7.160767 5.817804 6.684860 27 H 6.577269 5.341371 6.866954 5.037599 6.488754 28 H 5.053006 4.126170 5.258944 2.997705 4.756149 29 C 4.797898 5.770512 4.569171 4.855596 5.109548 30 H 5.096532 6.126943 4.691283 5.469645 5.396150 31 H 5.753128 6.572867 5.437544 5.191716 5.412864 32 H 4.765236 5.970580 4.932124 5.381579 5.907049 33 H 4.177560 4.487937 3.295077 3.037086 2.920401 34 H 2.819230 3.942409 3.474838 3.865956 4.937198 11 12 13 14 15 11 H 0.000000 12 H 1.765293 0.000000 13 H 1.769362 1.765581 0.000000 14 C 3.368144 3.260764 4.063829 0.000000 15 H 3.184764 3.487044 4.323735 1.096366 0.000000 16 H 4.350376 4.295966 4.940108 1.096448 1.768621 17 H 3.743713 3.138219 4.321012 1.095347 1.775026 18 C 3.213063 4.041224 3.381474 3.084580 3.308343 19 C 4.506701 5.267810 4.762129 3.482887 3.717129 20 C 5.487078 6.470369 5.758305 4.809410 4.893897 21 C 5.481613 6.695471 5.704165 5.634835 5.604931 22 C 4.486376 5.794997 4.623602 5.408868 5.351491 23 C 3.219132 4.414474 3.307330 4.268595 4.298417 24 H 2.636274 3.889331 2.563515 4.550358 4.551181 25 H 4.919262 6.323703 5.001170 6.333331 6.212254 26 H 6.471321 7.747771 6.700664 6.674264 6.597745 27 H 6.480242 7.400139 6.783753 5.402947 5.498407 28 H 4.979274 5.472383 5.256852 3.126668 3.514003 29 C 6.058561 4.439712 5.430419 4.887582 5.771918 30 H 6.355013 4.641144 5.561335 5.708349 6.531765 31 H 6.242114 4.637587 5.903457 4.838987 5.617913 32 H 6.889907 5.356131 6.187849 5.400935 6.371193 33 H 3.861860 2.251752 3.331183 3.424325 4.168792 34 H 5.941041 4.838158 5.139425 4.307976 5.392795 16 17 18 19 20 16 H 0.000000 17 H 1.765659 0.000000 18 C 3.286574 4.044930 0.000000 19 C 3.227724 4.516945 1.408441 0.000000 20 C 4.505125 5.869505 2.448088 1.395229 0.000000 21 C 5.548215 6.692352 2.832091 2.417280 1.396388 22 C 5.591855 6.398267 2.447246 2.782193 2.412445 23 C 4.619229 5.181644 1.406804 2.402477 2.783697 24 H 5.114258 5.322756 2.163881 3.396406 3.871090 25 H 6.602511 7.287805 3.426856 3.869518 3.399862 26 H 6.535409 7.743243 3.919186 3.403713 2.158344 27 H 4.902242 6.445926 3.428160 2.155052 1.087340 28 H 2.562071 4.094084 2.166668 1.088746 2.140651 29 C 5.268106 4.082248 6.651858 7.305310 8.666421 30 H 6.202030 4.917043 7.267901 8.051916 9.393763 31 H 5.225312 3.877046 7.039635 7.653127 9.041308 32 H 5.582537 4.664380 7.057231 7.551976 8.878646 33 H 4.150151 2.830964 4.902297 5.818990 7.168850 34 H 4.290645 4.039704 5.175556 5.508322 6.746105 21 22 23 24 25 21 C 0.000000 22 C 1.395148 0.000000 23 C 2.418379 1.396862 0.000000 24 H 3.394205 2.142312 1.087601 0.000000 25 H 2.156158 1.087344 2.155813 2.459772 0.000000 26 H 1.087095 2.157594 3.405049 4.290218 2.487240 27 H 2.157223 3.399630 3.871018 4.958425 4.301014 28 H 3.393903 3.870710 3.397439 4.310119 4.958051 29 C 9.395650 8.918104 7.599677 7.453641 9.689027 30 H 10.011285 9.413962 8.074041 7.795659 10.100798 31 H 9.823877 9.375654 8.042402 7.913221 10.172455 32 H 9.693950 9.334306 8.079454 8.036739 10.149800 33 H 7.713346 7.066278 5.691288 5.426367 7.767859 34 H 7.582816 7.360440 6.241839 6.396022 8.224949 26 27 28 29 30 26 H 0.000000 27 H 2.487840 0.000000 28 H 4.289355 2.458049 0.000000 29 C 10.461468 9.273593 6.905520 0.000000 30 H 11.076320 10.067922 7.754576 1.098815 0.000000 31 H 10.899206 9.618310 7.187152 1.098720 1.760742 32 H 10.732677 9.393466 7.056914 1.095519 1.774306 33 H 8.796000 7.934190 5.664104 2.205676 2.575932 34 H 8.576263 7.225772 5.045138 2.706495 3.467372 31 32 33 34 31 H 0.000000 32 H 1.774588 0.000000 33 H 2.574377 3.106749 0.000000 34 H 3.485813 2.391690 3.054941 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2725275 0.3020617 0.2996783 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4769071721 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000011 -0.000013 0.000065 Rot= 1.000000 -0.000009 -0.000017 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938433575 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033122 -0.000164082 0.000032288 2 6 0.000063453 0.000204400 -0.000053221 3 6 -0.000064603 0.000116577 0.000046290 4 1 0.000032714 -0.000165773 -0.000014804 5 6 0.000000242 -0.000002560 0.000005385 6 1 -0.000002537 -0.000002383 0.000002792 7 1 -0.000003284 0.000001318 0.000002846 8 1 -0.000000646 -0.000000411 0.000000419 9 14 0.000006678 0.000002328 -0.000004938 10 6 0.000000545 -0.000008086 0.000000764 11 1 -0.000002611 0.000006497 -0.000002438 12 1 -0.000002614 0.000004303 -0.000004233 13 1 -0.000001484 0.000007100 0.000000030 14 6 -0.000002442 0.000000963 -0.000004100 15 1 0.000002957 0.000001031 -0.000004602 16 1 0.000003832 -0.000002740 -0.000002432 17 1 0.000004740 -0.000002099 -0.000002655 18 6 0.000002480 0.000001213 0.000001398 19 6 -0.000001419 0.000000556 -0.000001637 20 6 0.000000895 0.000000924 0.000002491 21 6 0.000000796 0.000004383 -0.000002738 22 6 -0.000008531 0.000000735 0.000000320 23 6 -0.000000108 0.000000219 0.000004719 24 1 -0.000002729 0.000005068 -0.000000284 25 1 -0.000001848 0.000005774 0.000001813 26 1 -0.000002095 0.000001984 0.000001579 27 1 0.000000973 -0.000001198 0.000001000 28 1 0.000001157 -0.000002254 -0.000001047 29 6 0.000001992 -0.000005457 0.000001569 30 1 0.000001416 -0.000002277 -0.000000969 31 1 0.000002879 -0.000002594 -0.000002445 32 1 0.000001782 -0.000004379 0.000000671 33 1 0.000000098 0.000003727 -0.000000976 34 1 0.000000444 -0.000002807 -0.000002857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204400 RMS 0.000035317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130159 RMS 0.000015761 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 43 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.19D-08 DEPred=-8.26D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 5.56D-03 DXMaxT set to 7.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00079 0.00100 0.00146 0.00254 0.00272 Eigenvalues --- 0.00410 0.00955 0.01209 0.01962 0.02025 Eigenvalues --- 0.02098 0.02135 0.02165 0.02421 0.02501 Eigenvalues --- 0.02547 0.02645 0.02732 0.02863 0.02992 Eigenvalues --- 0.03248 0.03510 0.03678 0.04212 0.04320 Eigenvalues --- 0.04887 0.05127 0.05308 0.05380 0.05427 Eigenvalues --- 0.07018 0.07136 0.08357 0.08695 0.11569 Eigenvalues --- 0.11930 0.12048 0.12390 0.12679 0.12890 Eigenvalues --- 0.13690 0.14005 0.14176 0.14435 0.14749 Eigenvalues --- 0.14819 0.15149 0.15665 0.15907 0.16013 Eigenvalues --- 0.16020 0.16109 0.16130 0.16609 0.16767 Eigenvalues --- 0.17134 0.18298 0.18773 0.19266 0.19604 Eigenvalues --- 0.19821 0.21330 0.21880 0.22072 0.23372 Eigenvalues --- 0.28126 0.32032 0.32210 0.33411 0.33628 Eigenvalues --- 0.33773 0.33814 0.33922 0.33947 0.33958 Eigenvalues --- 0.34042 0.34091 0.34183 0.34354 0.34412 Eigenvalues --- 0.34700 0.34973 0.35119 0.35128 0.35138 Eigenvalues --- 0.35166 0.35198 0.35710 0.36911 0.41455 Eigenvalues --- 0.41558 0.45495 0.45813 0.46776 0.59936 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.44249870D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99071 0.00893 0.00036 Iteration 1 RMS(Cart)= 0.00014162 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52722 0.00000 0.00000 0.00000 0.00000 2.52721 R2 2.84029 0.00000 0.00000 0.00000 0.00000 2.84029 R3 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R4 2.86349 0.00000 0.00000 0.00001 0.00001 2.86349 R5 2.06770 0.00000 0.00000 0.00001 0.00001 2.06771 R6 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 R7 2.92850 0.00000 0.00000 0.00002 0.00002 2.92851 R8 3.63173 0.00000 0.00000 -0.00003 -0.00003 3.63170 R9 2.07431 0.00000 0.00000 0.00000 0.00000 2.07431 R10 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R11 2.07098 0.00000 0.00000 -0.00001 -0.00001 2.07097 R12 3.58576 0.00000 0.00000 0.00001 0.00001 3.58577 R13 3.57839 0.00000 0.00000 0.00000 0.00000 3.57839 R14 3.58832 0.00000 0.00000 0.00000 0.00000 3.58832 R15 2.07252 0.00000 0.00000 0.00001 0.00001 2.07252 R16 2.07060 0.00000 0.00000 0.00001 0.00001 2.07060 R17 2.07143 0.00000 0.00000 -0.00001 -0.00001 2.07142 R18 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R19 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R20 2.06991 0.00000 0.00000 -0.00001 -0.00001 2.06990 R21 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R22 2.65848 0.00000 0.00000 0.00001 0.00001 2.65848 R23 2.63660 0.00000 0.00000 0.00000 0.00000 2.63660 R24 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R25 2.63879 0.00000 0.00000 -0.00001 -0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63645 0.00000 0.00000 0.00001 0.00001 2.63646 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63969 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R32 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R33 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R34 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 A1 2.17827 0.00000 0.00000 -0.00001 -0.00001 2.17826 A2 2.08714 0.00000 0.00000 0.00002 0.00002 2.08716 A3 2.01773 0.00000 0.00000 -0.00001 -0.00001 2.01772 A4 2.23304 0.00000 0.00000 0.00003 0.00003 2.23306 A5 2.04404 -0.00001 0.00000 -0.00003 -0.00003 2.04401 A6 2.00482 0.00000 0.00000 0.00000 0.00000 2.00482 A7 1.86087 0.00000 0.00000 -0.00004 -0.00004 1.86083 A8 1.92612 -0.00002 0.00000 -0.00005 -0.00005 1.92606 A9 2.04920 0.00002 0.00000 0.00006 0.00006 2.04926 A10 1.85595 -0.00005 0.00000 -0.00003 -0.00003 1.85592 A11 1.79556 0.00004 0.00000 0.00005 0.00004 1.79560 A12 1.95844 0.00000 0.00000 0.00001 0.00001 1.95845 A13 1.93870 0.00000 0.00000 -0.00002 -0.00002 1.93868 A14 1.94582 0.00000 0.00000 0.00000 0.00001 1.94582 A15 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A16 1.87995 0.00000 0.00000 0.00001 0.00001 1.87996 A17 1.87109 0.00000 0.00000 -0.00001 -0.00001 1.87108 A18 1.88874 0.00000 0.00000 0.00001 0.00001 1.88876 A19 1.97349 0.00000 0.00000 -0.00006 -0.00006 1.97343 A20 1.92127 0.00000 0.00000 -0.00001 -0.00001 1.92126 A21 1.85817 0.00000 0.00000 0.00002 0.00002 1.85820 A22 1.91547 0.00000 0.00000 0.00002 0.00002 1.91549 A23 1.89347 0.00000 0.00000 0.00003 0.00003 1.89350 A24 1.89976 0.00000 0.00000 -0.00001 -0.00001 1.89975 A25 1.92901 0.00000 0.00000 0.00002 0.00002 1.92902 A26 1.94762 0.00000 0.00000 -0.00001 -0.00001 1.94760 A27 1.96058 0.00000 0.00000 0.00001 0.00001 1.96059 A28 1.87193 0.00000 0.00000 -0.00002 -0.00002 1.87192 A29 1.87765 0.00000 0.00000 0.00000 0.00000 1.87765 A30 1.87309 0.00000 0.00000 0.00000 0.00000 1.87309 A31 1.93513 0.00000 0.00000 0.00003 0.00002 1.93515 A32 1.94899 0.00000 0.00000 -0.00004 -0.00004 1.94896 A33 1.93906 0.00000 0.00000 0.00000 0.00000 1.93906 A34 1.87660 0.00000 0.00000 -0.00001 -0.00001 1.87659 A35 1.88790 0.00000 0.00000 0.00001 0.00001 1.88791 A36 1.87330 0.00000 0.00000 0.00000 0.00000 1.87330 A37 2.10528 0.00000 0.00000 -0.00001 -0.00001 2.10527 A38 2.13294 0.00000 0.00000 0.00000 0.00000 2.13294 A39 2.04487 0.00000 0.00000 0.00001 0.00001 2.04489 A40 2.12334 0.00000 0.00000 -0.00001 -0.00001 2.12333 A41 2.09136 0.00000 0.00000 0.00000 0.00000 2.09137 A42 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A43 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09391 A44 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00001 0.00001 2.08713 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09833 A49 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A50 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09562 A51 2.09254 0.00000 0.00000 0.00001 0.00001 2.09256 A52 2.12211 0.00000 0.00000 -0.00001 -0.00001 2.12211 A53 2.09076 0.00000 0.00000 -0.00001 -0.00001 2.09076 A54 2.07031 0.00000 0.00000 0.00001 0.00001 2.07032 A55 1.94384 0.00000 0.00000 0.00001 0.00001 1.94384 A56 1.94506 0.00000 0.00000 -0.00001 -0.00001 1.94505 A57 1.94499 0.00000 0.00000 0.00000 0.00000 1.94499 A58 1.85871 0.00000 0.00000 0.00001 0.00001 1.85872 A59 1.88349 0.00000 0.00000 0.00000 0.00000 1.88348 A60 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 D1 -3.08914 0.00003 0.00000 0.00005 0.00005 -3.08908 D2 -0.00536 -0.00003 0.00000 0.00003 0.00003 -0.00533 D3 0.04113 0.00004 0.00000 0.00012 0.00012 0.04125 D4 3.12491 -0.00003 0.00000 0.00010 0.00009 3.12500 D5 2.09039 0.00000 0.00000 0.00003 0.00002 2.09041 D6 -2.11984 0.00000 0.00000 0.00004 0.00003 -2.11981 D7 -0.01395 0.00000 0.00000 0.00003 0.00002 -0.01393 D8 -1.04028 0.00000 0.00000 -0.00004 -0.00004 -1.04032 D9 1.03268 0.00000 0.00000 -0.00003 -0.00003 1.03265 D10 3.13856 0.00000 0.00000 -0.00004 -0.00004 3.13853 D11 -2.61799 -0.00013 0.00000 0.00000 0.00000 -2.61799 D12 1.65666 -0.00007 0.00000 0.00008 0.00008 1.65674 D13 -0.61727 -0.00007 0.00000 0.00006 0.00006 -0.61721 D14 0.58032 -0.00007 0.00000 0.00003 0.00003 0.58035 D15 -1.42821 0.00000 0.00000 0.00011 0.00011 -1.42810 D16 2.58104 0.00000 0.00000 0.00009 0.00009 2.58113 D17 0.93710 -0.00002 0.00000 0.00007 0.00008 0.93717 D18 3.03398 -0.00001 0.00000 0.00008 0.00008 3.03406 D19 -1.14253 -0.00001 0.00000 0.00010 0.00010 -1.14243 D20 -1.07453 0.00002 0.00000 0.00016 0.00016 -1.07437 D21 1.02235 0.00002 0.00001 0.00016 0.00017 1.02252 D22 3.12903 0.00002 0.00000 0.00018 0.00019 3.12922 D23 -3.02494 -0.00001 0.00001 0.00012 0.00012 -3.02481 D24 -0.92805 -0.00001 0.00001 0.00012 0.00013 -0.92792 D25 1.17863 0.00000 0.00001 0.00014 0.00015 1.17877 D26 1.30189 -0.00002 -0.00001 -0.00003 -0.00004 1.30185 D27 -0.84740 -0.00002 -0.00001 -0.00001 -0.00003 -0.84742 D28 -2.90378 -0.00002 -0.00001 -0.00002 -0.00003 -2.90381 D29 -2.94477 0.00002 -0.00001 -0.00002 -0.00003 -2.94481 D30 1.18913 0.00002 -0.00001 0.00000 -0.00001 1.18911 D31 -0.86726 0.00002 -0.00001 0.00000 -0.00001 -0.86727 D32 -0.95696 -0.00001 -0.00001 -0.00002 -0.00003 -0.95700 D33 -3.10625 -0.00001 -0.00001 0.00000 -0.00002 -3.10626 D34 1.12055 -0.00001 -0.00001 -0.00001 -0.00002 1.12054 D35 2.95941 0.00000 -0.00001 0.00052 0.00051 2.95992 D36 -1.24232 0.00000 -0.00001 0.00050 0.00049 -1.24183 D37 0.86215 0.00000 -0.00001 0.00050 0.00049 0.86264 D38 -1.17128 0.00000 -0.00001 0.00048 0.00047 -1.17081 D39 0.91017 0.00000 -0.00001 0.00046 0.00046 0.91063 D40 3.01464 0.00000 -0.00001 0.00046 0.00045 3.01509 D41 0.90241 0.00000 -0.00001 0.00050 0.00050 0.90290 D42 2.98386 0.00000 -0.00001 0.00049 0.00048 2.98434 D43 -1.19485 0.00000 -0.00001 0.00049 0.00048 -1.19438 D44 -3.11202 0.00000 0.00000 -0.00011 -0.00011 -3.11213 D45 -1.01967 0.00000 0.00000 -0.00013 -0.00013 -1.01980 D46 1.07116 0.00000 0.00000 -0.00015 -0.00015 1.07101 D47 0.98828 0.00000 0.00000 -0.00004 -0.00005 0.98823 D48 3.08063 0.00000 0.00000 -0.00006 -0.00006 3.08056 D49 -1.11173 0.00000 0.00000 -0.00008 -0.00008 -1.11181 D50 -1.08153 0.00000 0.00000 -0.00009 -0.00009 -1.08162 D51 1.01082 0.00000 0.00000 -0.00011 -0.00011 1.01071 D52 3.10165 0.00000 0.00000 -0.00013 -0.00013 3.10152 D53 1.25269 0.00000 0.00000 -0.00001 -0.00001 1.25268 D54 -1.87438 0.00000 0.00000 -0.00002 -0.00002 -1.87440 D55 -2.90143 0.00000 0.00001 -0.00005 -0.00005 -2.90148 D56 0.25469 0.00000 0.00001 -0.00007 -0.00006 0.25462 D57 -0.81786 0.00000 0.00001 -0.00001 -0.00001 -0.81786 D58 2.33826 0.00000 0.00001 -0.00003 -0.00002 2.33824 D59 -3.12601 0.00000 0.00000 -0.00001 -0.00002 -3.12602 D60 0.01980 0.00000 0.00000 -0.00002 -0.00003 0.01977 D61 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D62 -3.13561 0.00000 0.00000 -0.00001 -0.00001 -3.13562 D63 3.12543 0.00000 0.00000 0.00001 0.00001 3.12545 D64 -0.01841 0.00000 0.00000 -0.00001 -0.00001 -0.01842 D65 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D66 3.13723 0.00000 0.00000 -0.00002 -0.00002 3.13721 D67 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D68 -3.13956 0.00000 0.00000 -0.00001 -0.00001 -3.13956 D69 3.13708 0.00000 0.00000 0.00001 0.00001 3.13710 D70 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D71 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D72 -3.14072 0.00000 0.00000 -0.00001 -0.00001 -3.14073 D73 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D74 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D75 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D76 -3.13963 0.00000 0.00000 0.00002 0.00002 -3.13961 D77 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D78 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D79 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D80 -3.13833 0.00000 0.00000 0.00002 0.00002 -3.13831 D81 3.14113 0.00000 0.00000 -0.00002 -0.00002 3.14112 D82 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.652899D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3373 -DE/DX = 0.0 ! ! R2 R(1,29) 1.503 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5153 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0942 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5497 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9218 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8975 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8936 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8989 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0957 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0964 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0953 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4084 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4068 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0887 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.8054 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.5843 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6074 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.9435 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.1147 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.8676 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.62 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.3584 -DE/DX = 0.0 ! ! A9 A(2,3,9) 117.4107 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.3379 -DE/DX = 0.0 ! ! A11 A(4,3,9) 102.878 -DE/DX = 0.0 ! ! A12 A(5,3,9) 112.2102 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.079 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4871 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9631 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.713 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2054 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.2171 -DE/DX = 0.0 ! ! A19 A(3,9,10) 113.0728 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.0807 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.4655 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.7482 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.4878 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8482 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.5239 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.5902 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3331 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.2537 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5816 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.32 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8748 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.669 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.0998 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.521 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1685 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.332 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.6238 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2086 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1626 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6582 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8263 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.515 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9728 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9604 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0666 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5829 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1913 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2257 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0351 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.071 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8938 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5882 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7919 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6197 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3736 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4436 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.44 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4964 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9158 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9477 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -176.9944 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) -0.3071 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 2.3566 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 179.044 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 119.7703 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.4579 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.7994 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6039 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.168 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.8265 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -150.0 -DE/DX = -0.0001 ! ! D12 D(1,2,3,5) 94.9198 -DE/DX = -0.0001 ! ! D13 D(1,2,3,9) -35.3671 -DE/DX = -0.0001 ! ! D14 D(34,2,3,4) 33.2498 -DE/DX = -0.0001 ! ! D15 D(34,2,3,5) -81.8304 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 147.8827 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.6917 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 173.8343 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -65.462 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -61.5661 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 58.5764 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 179.2802 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -173.316 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -53.1735 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 67.5303 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 74.5927 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -48.5522 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -166.3743 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -168.7231 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 68.1319 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -49.6902 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -54.8299 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) -177.9749 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 64.2031 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 169.5617 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -71.1799 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 49.3975 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -67.1096 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 52.1488 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 172.7262 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 51.7042 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 170.9626 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -68.46 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.3057 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.4229 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.3728 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.6242 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.5069 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.6973 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.9672 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.9156 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.7114 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 71.7737 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -107.3941 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -166.2398 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 14.5924 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -46.8598 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 133.9724 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.1069 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 1.1342 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1017 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6572 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.0741 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -1.0549 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.121 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.75 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0203 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8833 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7416 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1214 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0458 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9501 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.817 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0872 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0268 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8876 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.931 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0166 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0592 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8133 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9737 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.1012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01202214 RMS(Int)= 0.00513481 Iteration 2 RMS(Cart)= 0.00010286 RMS(Int)= 0.00513458 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00513458 Iteration 1 RMS(Cart)= 0.00732195 RMS(Int)= 0.00312876 Iteration 2 RMS(Cart)= 0.00446041 RMS(Int)= 0.00348132 Iteration 3 RMS(Cart)= 0.00271760 RMS(Int)= 0.00397804 Iteration 4 RMS(Cart)= 0.00165594 RMS(Int)= 0.00435102 Iteration 5 RMS(Cart)= 0.00100911 RMS(Int)= 0.00459779 Iteration 6 RMS(Cart)= 0.00061496 RMS(Int)= 0.00475422 Iteration 7 RMS(Cart)= 0.00037478 RMS(Int)= 0.00485156 Iteration 8 RMS(Cart)= 0.00022841 RMS(Int)= 0.00491158 Iteration 9 RMS(Cart)= 0.00013920 RMS(Int)= 0.00494842 Iteration 10 RMS(Cart)= 0.00008484 RMS(Int)= 0.00497095 Iteration 11 RMS(Cart)= 0.00005171 RMS(Int)= 0.00498472 Iteration 12 RMS(Cart)= 0.00003151 RMS(Int)= 0.00499312 Iteration 13 RMS(Cart)= 0.00001921 RMS(Int)= 0.00499825 Iteration 14 RMS(Cart)= 0.00001171 RMS(Int)= 0.00500138 Iteration 15 RMS(Cart)= 0.00000713 RMS(Int)= 0.00500328 Iteration 16 RMS(Cart)= 0.00000435 RMS(Int)= 0.00500444 Iteration 17 RMS(Cart)= 0.00000265 RMS(Int)= 0.00500515 Iteration 18 RMS(Cart)= 0.00000161 RMS(Int)= 0.00500558 Iteration 19 RMS(Cart)= 0.00000098 RMS(Int)= 0.00500585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589143 0.344575 0.648416 2 6 0 0.701297 0.015669 0.772247 3 6 0 1.565809 0.084713 2.014814 4 1 0 2.577721 0.365888 1.679436 5 6 0 1.654755 -1.299981 2.704960 6 1 0 1.994682 -2.070733 2.001185 7 1 0 2.356378 -1.284556 3.547216 8 1 0 0.674600 -1.614194 3.081246 9 14 0 1.180828 1.495143 3.262152 10 6 0 -0.381344 1.172911 4.289932 11 1 0 -0.461248 1.900620 5.106561 12 1 0 -1.289130 1.264361 3.683164 13 1 0 -0.386898 0.171942 4.736683 14 6 0 1.015941 3.144952 2.347438 15 1 0 0.825676 3.964266 3.050680 16 1 0 1.927904 3.392393 1.791291 17 1 0 0.191912 3.115420 1.626402 18 6 0 2.667078 1.592615 4.439964 19 6 0 3.901991 2.104077 3.995997 20 6 0 5.013002 2.168585 4.837529 21 6 0 4.916294 1.719651 6.156244 22 6 0 3.704594 1.209393 6.623020 23 6 0 2.597584 1.149146 5.773241 24 1 0 1.663524 0.750025 6.161974 25 1 0 3.619917 0.859336 7.648989 26 1 0 5.779472 1.769007 6.815238 27 1 0 5.952718 2.570482 4.466413 28 1 0 4.002740 2.464542 2.973603 29 6 0 -1.390567 0.212755 -0.616286 30 1 0 -2.245495 -0.464069 -0.479979 31 1 0 -1.805587 1.180096 -0.931520 32 1 0 -0.780083 -0.176736 -1.438383 33 1 0 -1.131731 0.730473 1.512083 34 1 0 1.208683 -0.362137 -0.120535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337441 0.000000 3 C 2.564837 1.515296 0.000000 4 H 3.330538 2.113436 1.102499 0.000000 5 C 3.459627 2.524955 1.549706 2.163027 0.000000 6 H 3.786799 2.745215 2.197740 2.525981 1.097683 7 H 4.442207 3.482862 2.201852 2.502311 1.096315 8 H 3.369344 2.826418 2.194952 3.083450 1.095913 9 Si 3.359794 2.935714 1.921816 2.394058 2.889254 10 C 3.740315 3.858164 3.186180 4.027659 3.573937 11 H 4.723631 4.867323 4.118905 4.830727 4.526478 12 H 3.247412 3.740919 3.510789 4.446877 4.024822 13 H 4.096905 4.114042 3.351006 4.263020 3.234625 14 C 3.647613 3.517476 3.126989 3.257081 4.504812 15 H 4.568889 4.560498 4.083105 4.230637 5.340336 16 H 4.114716 3.734338 3.334941 3.097500 4.788296 17 H 3.040408 3.255381 3.350170 3.640717 4.774825 18 C 5.151351 4.450079 3.060705 3.022145 3.521668 19 C 5.871322 4.999845 3.668878 3.184564 4.278371 20 C 7.229088 6.304948 4.918677 4.376513 5.277937 21 C 7.908024 7.046785 5.572272 5.229093 5.627359 22 C 7.408102 6.684034 5.203351 5.140074 5.084288 23 C 6.088217 5.467230 4.040216 4.168108 4.037510 24 H 5.969776 5.523977 4.201325 4.590911 4.019147 25 H 8.184692 7.517958 6.046762 6.079904 5.741770 26 H 8.978750 8.085777 6.605745 6.212601 6.582276 27 H 7.894789 6.910235 5.606635 4.900824 6.046129 28 H 5.566519 4.662882 3.538572 2.847787 4.444865 29 C 1.503040 2.518484 3.959702 4.587058 4.753213 30 H 2.161176 3.237561 4.588158 5.349328 5.104365 31 H 2.161951 3.247027 4.609454 5.166567 5.598995 32 H 2.159387 2.668031 4.182838 4.614117 4.935322 33 H 1.090523 2.101974 2.818948 3.731080 3.648315 34 H 2.079160 1.094184 2.210640 2.375749 3.010308 6 7 8 9 10 6 H 0.000000 7 H 1.771754 0.000000 8 H 1.765666 1.775997 0.000000 9 Si 3.868833 3.031486 3.155466 0.000000 10 C 4.626563 3.753117 3.216192 1.897511 0.000000 11 H 5.607727 4.529450 4.212596 2.502533 1.096736 12 H 4.973462 4.450302 3.536187 2.516188 1.095721 13 H 4.264324 3.325925 2.656601 2.526434 1.096155 14 C 5.318007 4.780877 4.827469 1.893610 3.100747 15 H 6.236123 5.489966 5.580588 2.503482 3.283946 16 H 5.467565 5.014052 5.319837 2.514182 4.062257 17 H 5.503328 5.266329 4.971800 2.505779 3.346095 18 C 4.451952 3.028473 4.012444 1.898864 3.080834 19 C 5.004612 3.751421 5.007830 2.883411 4.393225 20 C 5.926797 4.543869 6.017947 4.197725 5.512731 21 C 6.337772 4.731328 6.209839 4.730738 5.643316 22 C 5.919830 4.183066 5.449557 4.212657 4.705265 23 C 4.995950 3.307003 4.310539 2.903873 3.327879 24 H 5.037709 3.384749 4.007292 3.032683 2.804437 25 H 6.566916 4.797639 5.971392 5.059422 5.233707 26 H 7.227956 5.632210 7.172758 5.817813 6.684920 27 H 6.579079 5.351626 6.876680 5.037611 6.488813 28 H 5.054366 4.134643 5.265376 2.997696 4.756177 29 C 4.850297 5.797955 4.612418 4.826890 5.100137 30 H 5.168814 6.169986 4.746795 5.438910 5.376505 31 H 5.797473 6.592082 5.482853 5.157986 5.412216 32 H 4.808031 5.993400 4.960789 5.360539 5.898654 33 H 4.226161 4.513204 3.350010 2.999231 2.911232 34 H 2.835276 3.952273 3.479122 3.859124 4.933232 11 12 13 14 15 11 H 0.000000 12 H 1.765297 0.000000 13 H 1.769369 1.765589 0.000000 14 C 3.367968 3.261003 4.063894 0.000000 15 H 3.184565 3.487395 4.323732 1.096369 0.000000 16 H 4.350224 4.296163 4.940136 1.096450 1.768617 17 H 3.743510 3.138499 4.321218 1.095349 1.775039 18 C 3.213354 4.041297 3.381290 3.084586 3.308414 19 C 4.506951 5.267896 4.761967 3.482879 3.717208 20 C 5.487404 6.470475 5.758096 4.809402 4.893976 21 C 5.482020 6.695573 5.703894 5.634824 5.604996 22 C 4.486834 5.795088 4.623297 5.408867 5.351551 23 C 3.219570 4.414548 3.307039 4.268602 4.298476 24 H 2.636745 3.889371 2.563176 4.550355 4.551207 25 H 4.919769 6.323808 5.000860 6.333338 6.212312 26 H 6.471746 7.747883 6.700383 6.674256 6.597814 27 H 6.480545 7.400256 6.783566 5.402947 5.498499 28 H 4.979429 5.472458 5.256747 3.126661 3.514093 29 C 6.038501 4.427351 5.446402 4.813805 5.694928 30 H 6.323347 4.608022 5.574267 5.626392 6.442654 31 H 6.227747 4.644259 5.929383 4.751131 5.525673 32 H 6.874107 5.344729 6.197386 5.347126 6.314906 33 H 3.839148 2.241295 3.356304 3.337667 4.081193 34 H 5.935594 4.832463 5.140397 4.292752 5.377831 16 17 18 19 20 16 H 0.000000 17 H 1.765664 0.000000 18 C 3.286496 4.044937 0.000000 19 C 3.227616 4.516910 1.408443 0.000000 20 C 4.505009 5.869475 2.448093 1.395236 0.000000 21 C 5.548095 6.692341 2.832089 2.417284 1.396389 22 C 5.591755 6.398285 2.447249 2.782207 2.412459 23 C 4.619151 5.181675 1.406812 2.402493 2.783713 24 H 5.114184 5.322796 2.163885 3.396417 3.871107 25 H 6.602417 7.287845 3.426870 3.869535 3.399871 26 H 6.535289 7.743234 3.919188 3.403723 2.158349 27 H 4.902136 6.445890 3.428170 2.155065 1.087343 28 H 2.561975 4.094020 2.166671 1.088749 2.140664 29 C 5.188331 3.994916 6.628285 7.270586 8.635686 30 H 6.119496 4.815655 7.250460 8.026289 9.375102 31 H 5.123174 3.778683 7.001982 7.596750 8.986223 32 H 5.522922 4.601735 7.040489 7.527045 8.857056 33 H 4.065112 2.730031 4.873061 5.778838 7.133337 34 H 4.274209 4.022314 5.171666 5.502905 6.742389 21 22 23 24 25 21 C 0.000000 22 C 1.395156 0.000000 23 C 2.418385 1.396863 0.000000 24 H 3.394218 2.142323 1.087602 0.000000 25 H 2.156159 1.087347 2.155826 2.459803 0.000000 26 H 1.087099 2.157599 3.405055 4.290233 2.487232 27 H 2.157224 3.399644 3.871036 4.958444 4.301020 28 H 3.393914 3.870728 3.397456 4.310129 4.958072 29 C 9.376268 8.908507 7.590008 7.453922 9.686991 30 H 10.004964 9.415765 8.072213 7.801923 10.111112 31 H 9.783211 9.350616 8.021390 7.908057 10.156974 32 H 9.681082 9.328445 8.073048 8.037134 10.149569 33 H 7.689298 7.052735 5.678075 5.425433 7.762498 34 H 7.581437 7.360354 6.240963 6.396383 8.226272 26 27 28 29 30 26 H 0.000000 27 H 2.487842 0.000000 28 H 4.289371 2.458072 0.000000 29 C 10.443128 9.236695 6.858980 0.000000 30 H 11.072801 10.044201 7.716504 1.098896 0.000000 31 H 10.857817 9.553122 7.115929 1.098801 1.760877 32 H 10.720817 9.367199 7.022632 1.095554 1.774410 33 H 8.773068 7.893231 5.613005 2.205671 2.575988 34 H 8.575479 7.221234 5.036920 2.707835 3.474325 31 32 33 34 31 H 0.000000 32 H 1.774701 0.000000 33 H 2.574382 3.106756 0.000000 34 H 3.481667 2.392965 3.055614 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716655 0.3029154 0.3007591 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1168162596 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000610 -0.010210 0.000570 Rot= 1.000000 0.000065 -0.000143 -0.000529 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938182900 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090072 -0.000916700 0.000001535 2 6 0.000957957 0.001898150 -0.000633554 3 6 -0.002332348 0.003244740 0.001420780 4 1 0.001002535 -0.003728907 -0.000364357 5 6 0.001613889 0.000786145 -0.001490970 6 1 0.000044769 -0.000162654 0.000061379 7 1 -0.000039725 -0.000024983 -0.000052549 8 1 -0.000020306 0.000380106 -0.000157451 9 14 -0.000891574 -0.000344448 0.000836694 10 6 -0.000005313 0.000299415 0.000236915 11 1 -0.000090403 -0.000019955 0.000064471 12 1 -0.000016612 -0.000057164 0.000059043 13 1 0.000008261 -0.000007797 -0.000019435 14 6 0.000017799 0.000077423 -0.000050770 15 1 0.000067132 -0.000015617 0.000034105 16 1 0.000000431 0.000062116 -0.000032313 17 1 0.000174039 0.000083803 0.000111994 18 6 0.000019058 0.000027401 -0.000063637 19 6 -0.000000724 -0.000027298 0.000042029 20 6 0.000013055 -0.000000469 -0.000003860 21 6 0.000003700 0.000011793 -0.000005263 22 6 -0.000011246 0.000007303 -0.000009224 23 6 0.000005962 -0.000011252 0.000009384 24 1 -0.000006923 0.000012801 -0.000013720 25 1 -0.000003355 0.000004802 -0.000001020 26 1 -0.000003909 0.000003976 -0.000002551 27 1 0.000001019 -0.000002189 0.000002131 28 1 0.000015319 0.000016556 -0.000002554 29 6 -0.000056563 -0.000085790 -0.000041508 30 1 0.000060529 0.000030824 -0.000022360 31 1 0.000032299 -0.000033205 0.000051663 32 1 -0.000027578 0.000000317 0.000028410 33 1 -0.000036110 -0.000365212 -0.000140171 34 1 -0.000404993 -0.001144030 0.000146732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728907 RMS 0.000685878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121161 RMS 0.000393842 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 44 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00079 0.00100 0.00146 0.00254 0.00272 Eigenvalues --- 0.00410 0.00954 0.01209 0.01962 0.02025 Eigenvalues --- 0.02098 0.02135 0.02165 0.02421 0.02501 Eigenvalues --- 0.02549 0.02645 0.02732 0.02858 0.02986 Eigenvalues --- 0.03249 0.03509 0.03682 0.04210 0.04331 Eigenvalues --- 0.04887 0.05122 0.05308 0.05381 0.05427 Eigenvalues --- 0.07019 0.07136 0.08357 0.08697 0.11566 Eigenvalues --- 0.11933 0.12051 0.12393 0.12681 0.12890 Eigenvalues --- 0.13684 0.14005 0.14170 0.14432 0.14755 Eigenvalues --- 0.14821 0.15153 0.15666 0.15907 0.16013 Eigenvalues --- 0.16021 0.16109 0.16130 0.16606 0.16768 Eigenvalues --- 0.17137 0.18291 0.18776 0.19264 0.19603 Eigenvalues --- 0.19818 0.21330 0.21880 0.22072 0.23372 Eigenvalues --- 0.28132 0.32032 0.32210 0.33410 0.33627 Eigenvalues --- 0.33774 0.33814 0.33922 0.33947 0.33958 Eigenvalues --- 0.34042 0.34091 0.34184 0.34354 0.34412 Eigenvalues --- 0.34700 0.34973 0.35119 0.35128 0.35138 Eigenvalues --- 0.35166 0.35198 0.35710 0.36912 0.41455 Eigenvalues --- 0.41558 0.45495 0.45813 0.46776 0.59937 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.63935017D-04 EMin= 7.85829894D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03257892 RMS(Int)= 0.00077403 Iteration 2 RMS(Cart)= 0.00089356 RMS(Int)= 0.00008614 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00008614 Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000196 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52740 -0.00020 0.00000 -0.00060 -0.00060 2.52679 R2 2.84033 -0.00001 0.00000 0.00008 0.00008 2.84042 R3 2.06079 -0.00022 0.00000 -0.00046 -0.00046 2.06033 R4 2.86349 0.00028 0.00000 -0.00119 -0.00119 2.86230 R5 2.06771 0.00009 0.00000 0.00062 0.00062 2.06833 R6 2.08342 0.00008 0.00000 0.00085 0.00085 2.08427 R7 2.92852 -0.00152 0.00000 0.00054 0.00054 2.92906 R8 3.63171 0.00100 0.00000 -0.00064 -0.00064 3.63107 R9 2.07432 0.00009 0.00000 0.00025 0.00025 2.07457 R10 2.07174 -0.00007 0.00000 -0.00017 -0.00017 2.07157 R11 2.07098 -0.00015 0.00000 0.00005 0.00005 2.07102 R12 3.58578 0.00024 0.00000 -0.00026 -0.00026 3.58551 R13 3.57840 0.00012 0.00000 0.00064 0.00064 3.57905 R14 3.58833 0.00000 0.00000 0.00000 0.00000 3.58833 R15 2.07253 0.00004 0.00000 -0.00007 -0.00007 2.07246 R16 2.07061 -0.00002 0.00000 -0.00013 -0.00013 2.07049 R17 2.07143 0.00000 0.00000 0.00013 0.00013 2.07156 R18 2.07184 0.00000 0.00000 0.00005 0.00005 2.07189 R19 2.07199 0.00003 0.00000 -0.00001 -0.00001 2.07198 R20 2.06991 -0.00021 0.00000 -0.00022 -0.00022 2.06969 R21 2.66157 0.00001 0.00000 -0.00003 -0.00003 2.66154 R22 2.65849 -0.00001 0.00000 -0.00010 -0.00010 2.65839 R23 2.63661 0.00000 0.00000 -0.00004 -0.00004 2.63658 R24 2.05744 0.00001 0.00000 -0.00002 -0.00002 2.05742 R25 2.63879 -0.00002 0.00000 0.00003 0.00003 2.63882 R26 2.05478 0.00000 0.00000 -0.00002 -0.00002 2.05476 R27 2.63646 0.00001 0.00000 -0.00009 -0.00009 2.63637 R28 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R29 2.63969 -0.00001 0.00000 0.00006 0.00006 2.63974 R30 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05478 R31 2.05527 0.00000 0.00000 -0.00006 -0.00006 2.05521 R32 2.07661 -0.00007 0.00000 -0.00017 -0.00017 2.07644 R33 2.07643 -0.00005 0.00000 -0.00017 -0.00017 2.07626 R34 2.07030 -0.00004 0.00000 -0.00011 -0.00011 2.07019 A1 2.17828 -0.00007 0.00000 -0.00052 -0.00052 2.17776 A2 2.08720 0.00011 0.00000 0.00123 0.00123 2.08843 A3 2.01765 -0.00005 0.00000 -0.00069 -0.00069 2.01696 A4 2.23343 0.00078 0.00000 0.00567 0.00540 2.23883 A5 2.04517 -0.00055 0.00000 -0.00162 -0.00189 2.04328 A6 2.00452 -0.00024 0.00000 -0.00451 -0.00478 1.99975 A7 1.86066 -0.00005 0.00000 -0.00030 -0.00119 1.85947 A8 1.93609 -0.00084 0.00000 -0.01531 -0.01540 1.92068 A9 2.03910 0.00122 0.00000 0.01863 0.01851 2.05762 A10 1.88670 -0.00153 0.00000 -0.03249 -0.03257 1.85412 A11 1.76616 0.00123 0.00000 0.03121 0.03109 1.79725 A12 1.95866 -0.00009 0.00000 -0.00225 -0.00206 1.95660 A13 1.93868 0.00032 0.00000 -0.00021 -0.00021 1.93847 A14 1.94582 0.00009 0.00000 0.00027 0.00027 1.94609 A15 1.93666 -0.00061 0.00000 0.00008 0.00008 1.93675 A16 1.87996 -0.00012 0.00000 -0.00060 -0.00060 1.87936 A17 1.87108 0.00014 0.00000 0.00007 0.00007 1.87114 A18 1.88876 0.00020 0.00000 0.00038 0.00038 1.88914 A19 1.97343 0.00022 0.00000 -0.00185 -0.00185 1.97157 A20 1.92126 0.00009 0.00000 0.00322 0.00322 1.92448 A21 1.85820 -0.00016 0.00000 -0.00073 -0.00072 1.85748 A22 1.91549 -0.00003 0.00000 0.00233 0.00233 1.91782 A23 1.89350 -0.00004 0.00000 -0.00017 -0.00017 1.89333 A24 1.89975 -0.00010 0.00000 -0.00308 -0.00307 1.89668 A25 1.92902 0.00016 0.00000 0.00120 0.00120 1.93022 A26 1.94760 0.00008 0.00000 0.00161 0.00161 1.94921 A27 1.96059 -0.00008 0.00000 -0.00222 -0.00222 1.95837 A28 1.87192 -0.00008 0.00000 0.00074 0.00074 1.87266 A29 1.87765 -0.00004 0.00000 -0.00001 0.00000 1.87765 A30 1.87309 -0.00004 0.00000 -0.00131 -0.00131 1.87178 A31 1.93516 -0.00010 0.00000 -0.00119 -0.00119 1.93397 A32 1.94896 0.00008 0.00000 -0.00107 -0.00107 1.94788 A33 1.93906 0.00013 0.00000 0.00342 0.00342 1.94248 A34 1.87658 -0.00003 0.00000 -0.00040 -0.00041 1.87618 A35 1.88791 0.00000 0.00000 -0.00036 -0.00036 1.88756 A36 1.87330 -0.00008 0.00000 -0.00048 -0.00048 1.87282 A37 2.10527 0.00007 0.00000 0.00000 0.00000 2.10527 A38 2.13294 -0.00005 0.00000 0.00008 0.00008 2.13303 A39 2.04488 -0.00002 0.00000 -0.00006 -0.00006 2.04483 A40 2.12333 0.00001 0.00000 0.00002 0.00002 2.12335 A41 2.09136 0.00001 0.00000 0.00005 0.00005 2.09142 A42 2.06848 -0.00003 0.00000 -0.00007 -0.00007 2.06841 A43 2.09392 -0.00001 0.00000 0.00004 0.00004 2.09396 A44 2.09371 0.00001 0.00000 -0.00004 -0.00004 2.09367 A45 2.09555 0.00000 0.00000 -0.00001 -0.00001 2.09555 A46 2.08712 0.00000 0.00000 -0.00007 -0.00007 2.08706 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09833 0.00000 0.00000 0.00007 0.00007 2.09839 A49 2.09501 0.00001 0.00000 0.00001 0.00001 2.09501 A50 2.09562 0.00000 0.00000 0.00007 0.00007 2.09569 A51 2.09256 0.00000 0.00000 -0.00008 -0.00008 2.09248 A52 2.12211 0.00001 0.00000 0.00006 0.00006 2.12217 A53 2.09076 -0.00002 0.00000 -0.00004 -0.00004 2.09072 A54 2.07032 0.00001 0.00000 -0.00002 -0.00002 2.07030 A55 1.94386 0.00002 0.00000 -0.00033 -0.00033 1.94353 A56 1.94505 -0.00006 0.00000 0.00001 0.00001 1.94506 A57 1.94493 0.00002 0.00000 0.00015 0.00015 1.94508 A58 1.85872 0.00002 0.00000 0.00007 0.00007 1.85879 A59 1.88350 -0.00002 0.00000 0.00012 0.00012 1.88363 A60 1.88407 0.00003 0.00000 -0.00001 -0.00001 1.88407 D1 -3.11149 0.00045 0.00000 0.02088 0.02090 -3.09059 D2 0.01708 -0.00054 0.00000 -0.02486 -0.02488 -0.00780 D3 0.01884 0.00031 0.00000 0.02281 0.02283 0.04167 D4 -3.13577 -0.00068 0.00000 -0.02294 -0.02295 3.12446 D5 2.09040 -0.00007 0.00000 0.00462 0.00462 2.09502 D6 -2.11980 -0.00008 0.00000 0.00449 0.00449 -2.11532 D7 -0.01393 -0.00008 0.00000 0.00459 0.00459 -0.00934 D8 -1.04033 0.00007 0.00000 0.00275 0.00275 -1.03758 D9 1.03265 0.00006 0.00000 0.00262 0.00262 1.03527 D10 3.13852 0.00006 0.00000 0.00272 0.00272 3.14125 D11 -2.53073 -0.00212 0.00000 0.00000 0.00001 -2.53072 D12 1.70235 0.00019 0.00000 0.04725 0.04721 1.74955 D13 -0.57242 0.00001 0.00000 0.04832 0.04835 -0.52406 D14 0.62363 -0.00115 0.00000 0.04483 0.04482 0.66844 D15 -1.42648 0.00117 0.00000 0.09208 0.09201 -1.33447 D16 2.58194 0.00099 0.00000 0.09314 0.09316 2.67511 D17 0.94635 -0.00082 0.00000 -0.01702 -0.01691 0.92944 D18 3.04324 -0.00070 0.00000 -0.01774 -0.01763 3.02561 D19 -1.13325 -0.00080 0.00000 -0.01702 -0.01691 -1.15016 D20 -1.08779 0.00062 0.00000 0.01106 0.01093 -1.07686 D21 1.00910 0.00074 0.00000 0.01034 0.01020 1.01930 D22 3.11580 0.00064 0.00000 0.01106 0.01093 3.12672 D23 -3.02060 0.00005 0.00000 -0.00680 -0.00678 -3.02738 D24 -0.92371 0.00018 0.00000 -0.00752 -0.00750 -0.93121 D25 1.18299 0.00007 0.00000 -0.00680 -0.00678 1.17621 D26 1.31195 -0.00046 0.00000 -0.01874 -0.01887 1.29307 D27 -0.83732 -0.00065 0.00000 -0.02286 -0.02299 -0.86031 D28 -2.89371 -0.00049 0.00000 -0.02048 -0.02062 -2.91432 D29 -2.95969 0.00084 0.00000 0.00978 0.00994 -2.94975 D30 1.17423 0.00065 0.00000 0.00567 0.00583 1.18006 D31 -0.88216 0.00081 0.00000 0.00804 0.00820 -0.87396 D32 -0.95219 -0.00030 0.00000 -0.01171 -0.01174 -0.96392 D33 -3.10145 -0.00049 0.00000 -0.01582 -0.01585 -3.11730 D34 1.12535 -0.00033 0.00000 -0.01345 -0.01348 1.11187 D35 2.95992 -0.00013 0.00000 0.00409 0.00409 2.96401 D36 -1.24183 -0.00007 0.00000 0.00687 0.00687 -1.23496 D37 0.86264 -0.00012 0.00000 0.00476 0.00476 0.86740 D38 -1.17081 0.00012 0.00000 0.00869 0.00869 -1.16212 D39 0.91062 0.00018 0.00000 0.01147 0.01147 0.92210 D40 3.01509 0.00012 0.00000 0.00936 0.00936 3.02446 D41 0.90290 -0.00004 0.00000 0.00622 0.00622 0.90912 D42 2.98434 0.00002 0.00000 0.00900 0.00900 2.99334 D43 -1.19438 -0.00003 0.00000 0.00689 0.00689 -1.18749 D44 -3.11213 0.00021 0.00000 0.00441 0.00441 -3.10772 D45 -1.01981 0.00016 0.00000 0.00237 0.00238 -1.01743 D46 1.07101 0.00019 0.00000 0.00337 0.00337 1.07438 D47 0.98824 -0.00011 0.00000 0.00289 0.00289 0.99112 D48 3.08056 -0.00017 0.00000 0.00086 0.00086 3.08142 D49 -1.11181 -0.00013 0.00000 0.00185 0.00185 -1.10996 D50 -1.08162 0.00001 0.00000 0.00357 0.00357 -1.07805 D51 1.01071 -0.00004 0.00000 0.00153 0.00153 1.01224 D52 3.10152 0.00000 0.00000 0.00253 0.00253 3.10405 D53 1.25269 -0.00006 0.00000 -0.00567 -0.00567 1.24702 D54 -1.87439 -0.00006 0.00000 -0.00804 -0.00804 -1.88244 D55 -2.90148 0.00009 0.00000 -0.00839 -0.00839 -2.90987 D56 0.25462 0.00009 0.00000 -0.01076 -0.01076 0.24386 D57 -0.81786 -0.00002 0.00000 -0.00746 -0.00746 -0.82532 D58 2.33824 -0.00003 0.00000 -0.00983 -0.00983 2.32841 D59 -3.12602 -0.00001 0.00000 -0.00231 -0.00231 -3.12833 D60 0.01977 0.00000 0.00000 -0.00218 -0.00218 0.01759 D61 0.00177 0.00000 0.00000 -0.00005 -0.00005 0.00172 D62 -3.13562 0.00001 0.00000 0.00008 0.00008 -3.13555 D63 3.12545 0.00001 0.00000 0.00257 0.00257 3.12801 D64 -0.01842 0.00000 0.00000 0.00270 0.00270 -0.01571 D65 -0.00211 0.00000 0.00000 0.00028 0.00028 -0.00184 D66 3.13721 0.00000 0.00000 0.00041 0.00041 3.13762 D67 -0.00035 0.00000 0.00000 -0.00023 -0.00023 -0.00059 D68 -3.13956 0.00000 0.00000 0.00002 0.00002 -3.13954 D69 3.13710 -0.00001 0.00000 -0.00036 -0.00036 3.13673 D70 -0.00212 -0.00001 0.00000 -0.00011 -0.00011 -0.00222 D71 -0.00080 0.00000 0.00000 0.00031 0.00031 -0.00050 D72 -3.14073 0.00000 0.00000 0.00028 0.00028 -3.14044 D73 3.13841 0.00000 0.00000 0.00005 0.00005 3.13846 D74 -0.00152 0.00000 0.00000 0.00003 0.00003 -0.00149 D75 0.00047 0.00000 0.00000 -0.00009 -0.00009 0.00038 D76 -3.13961 0.00000 0.00000 -0.00023 -0.00023 -3.13984 D77 3.14039 0.00000 0.00000 -0.00007 -0.00007 3.14033 D78 0.00031 0.00000 0.00000 -0.00021 -0.00021 0.00010 D79 0.00103 0.00000 0.00000 -0.00021 -0.00021 0.00083 D80 -3.13831 0.00000 0.00000 -0.00034 -0.00034 -3.13865 D81 3.14112 0.00000 0.00000 -0.00007 -0.00007 3.14105 D82 0.00177 0.00000 0.00000 -0.00020 -0.00020 0.00157 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.185955 0.001800 NO RMS Displacement 0.032577 0.001200 NO Predicted change in Energy=-2.396756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591305 0.362227 0.628842 2 6 0 0.692738 0.016350 0.768469 3 6 0 1.560920 0.111815 2.005949 4 1 0 2.576975 0.362998 1.658056 5 6 0 1.667321 -1.275648 2.688670 6 1 0 1.999101 -2.041796 1.975833 7 1 0 2.383033 -1.261129 3.518885 8 1 0 0.694888 -1.595940 3.079653 9 14 0 1.178457 1.510573 3.266613 10 6 0 -0.381923 1.175841 4.292861 11 1 0 -0.465147 1.897140 5.114776 12 1 0 -1.291095 1.264972 3.687948 13 1 0 -0.381187 0.171601 4.732412 14 6 0 1.017589 3.172842 2.373286 15 1 0 0.833301 3.983145 3.088504 16 1 0 1.929963 3.423364 1.819205 17 1 0 0.192499 3.159204 1.653167 18 6 0 2.666329 1.594361 4.443431 19 6 0 3.903337 2.101992 4.000949 20 6 0 5.014735 2.158999 4.842478 21 6 0 4.916310 1.706432 6.159838 22 6 0 3.702574 1.199764 6.625083 23 6 0 2.595238 1.146793 5.775195 24 1 0 1.659681 0.750042 6.162664 25 1 0 3.616475 0.846691 7.649894 26 1 0 5.779752 1.750207 6.818880 27 1 0 5.956064 2.558117 4.472484 28 1 0 4.005495 2.465500 2.979783 29 6 0 -1.398034 0.175229 -0.625543 30 1 0 -2.267603 -0.472928 -0.449151 31 1 0 -1.791787 1.131648 -0.996197 32 1 0 -0.798296 -0.275140 -1.424038 33 1 0 -1.124562 0.807427 1.469167 34 1 0 1.182035 -0.442064 -0.096635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337121 0.000000 3 C 2.567333 1.514665 0.000000 4 H 3.331258 2.112316 1.102946 0.000000 5 C 3.467985 2.511223 1.549994 2.138877 0.000000 6 H 3.782052 2.720345 2.197943 2.493583 1.097815 7 H 4.453573 3.471863 2.202231 2.477516 1.096225 8 H 3.390454 2.817987 2.195285 3.066044 1.095938 9 Si 3.377661 2.951161 1.921478 2.420793 2.887219 10 C 3.759101 3.862726 3.183827 4.044501 3.575280 11 H 4.742940 4.875291 4.117905 4.853557 4.527692 12 H 3.265392 3.744063 3.506121 4.460491 4.025609 13 H 4.113366 4.109777 3.347978 4.270717 3.235397 14 C 3.678476 3.555898 3.130500 3.292182 4.506737 15 H 4.603312 4.597584 4.085162 4.265213 5.339509 16 H 4.140569 3.773926 3.337278 3.132161 4.785986 17 H 3.080044 3.303099 3.359109 3.674849 4.786990 18 C 5.165406 4.459879 3.059606 3.046728 3.509153 19 C 5.882150 5.010666 3.664389 3.205071 4.257968 20 C 7.239531 6.314124 4.915862 4.394182 5.257458 21 C 7.920393 7.054204 5.572813 5.248175 5.612284 22 C 7.422518 6.690255 5.206411 5.161250 5.075949 23 C 6.103651 5.474004 4.043293 4.191122 4.031859 24 H 5.986696 5.529071 4.206587 4.613320 4.021456 25 H 8.199712 7.522746 6.051402 6.100544 5.737356 26 H 8.990741 8.092678 6.606601 6.230267 6.567078 27 H 7.903389 6.919748 5.602275 4.915058 6.022712 28 H 5.575056 4.675746 3.530458 2.864986 4.421310 29 C 1.503084 2.517904 3.960326 4.588113 4.741883 30 H 2.160910 3.238150 4.585524 5.348741 5.096461 31 H 2.161924 3.245120 4.614497 5.169329 5.598102 32 H 2.159491 2.667440 4.180962 4.615082 4.898434 33 H 1.090280 2.102227 2.825566 3.732904 3.690664 34 H 2.077964 1.094513 2.207078 2.381790 2.947590 6 7 8 9 10 6 H 0.000000 7 H 1.771399 0.000000 8 H 1.765836 1.776191 0.000000 9 Si 3.867674 3.032652 3.149478 0.000000 10 C 4.625049 3.766011 3.211567 1.897371 0.000000 11 H 5.607201 4.542429 4.205831 2.503313 1.096697 12 H 4.969049 4.461948 3.535388 2.517246 1.095654 13 H 4.261881 3.341597 2.648349 2.524659 1.096223 14 C 5.321070 4.778800 4.831601 1.893951 3.103452 15 H 6.236749 5.485372 5.580808 2.502891 3.287583 16 H 5.467841 5.003864 5.320484 2.513667 4.063884 17 H 5.515281 5.274342 4.989854 2.508646 3.351369 18 C 4.444758 3.014775 3.990550 1.898864 3.080531 19 C 4.989809 3.722136 4.981729 2.883400 4.393907 20 C 5.912562 4.513871 5.989006 4.197718 5.512948 21 C 6.329709 4.711533 6.181715 4.730820 5.642553 22 C 5.918197 4.176799 5.425146 4.212729 4.703504 23 C 4.995762 3.306669 4.289506 2.903892 3.325905 24 H 5.043721 3.399649 3.992420 3.032671 2.801003 25 H 6.569187 4.798908 5.948883 5.059429 5.231175 26 H 7.219952 5.612113 7.143833 5.817898 6.684078 27 H 6.561252 5.316253 6.846615 5.037559 6.489455 28 H 5.034804 4.100095 5.240742 2.997716 4.757818 29 C 4.819013 5.791017 4.609321 4.854928 5.120977 30 H 5.152345 6.164007 4.742359 5.442106 5.362920 31 H 5.768409 6.598520 5.498712 5.209365 5.473920 32 H 4.744010 5.960329 4.925175 5.394306 5.912837 33 H 4.258175 4.558891 3.417636 3.004850 2.942871 34 H 2.742602 3.896825 3.414314 3.888990 4.932672 11 12 13 14 15 11 H 0.000000 12 H 1.765691 0.000000 13 H 1.769389 1.764737 0.000000 14 C 3.367743 3.270830 4.065649 0.000000 15 H 3.184833 3.501550 4.324960 1.096398 0.000000 16 H 4.350484 4.304192 4.939854 1.096446 1.768374 17 H 3.742732 3.151111 4.328584 1.095231 1.774738 18 C 3.216912 4.042333 3.375665 3.081468 3.301834 19 C 4.512896 5.270739 4.755901 3.481888 3.714352 20 C 5.492889 6.472690 5.751334 4.806450 4.887569 21 C 5.485308 6.696044 5.697081 5.629241 5.593521 22 C 4.487456 5.793767 4.616971 5.401847 5.337352 23 C 3.219492 4.412952 3.301137 4.262257 4.285746 24 H 2.632261 3.885415 2.558390 4.543306 4.537214 25 H 4.918323 6.321092 4.994872 6.325170 6.195940 26 H 6.474900 7.748229 6.693468 6.668237 6.585521 27 H 6.487017 7.403312 6.776708 5.401208 5.494434 28 H 4.986770 5.476917 5.251348 3.129816 3.518221 29 C 6.065189 4.450301 5.453593 4.879949 5.768295 30 H 6.310575 4.592326 5.551809 5.661297 6.479753 31 H 6.299996 4.712715 5.977328 4.838645 5.630888 32 H 6.898252 5.361642 6.186715 5.441111 6.415460 33 H 3.861706 2.271580 3.406707 3.316841 4.067021 34 H 5.945073 4.832537 5.112723 4.381221 5.463442 16 17 18 19 20 16 H 0.000000 17 H 1.765256 0.000000 18 C 3.282384 4.044025 0.000000 19 C 3.224940 4.516646 1.408427 0.000000 20 C 4.500513 5.867374 2.448074 1.395216 0.000000 21 C 5.541410 6.688424 2.832142 2.417309 1.396403 22 C 5.584175 6.393745 2.447267 2.782157 2.412380 23 C 4.612508 5.178230 1.406758 2.402390 2.783611 24 H 5.107381 5.319046 2.163788 3.396288 3.870974 25 H 6.593974 7.282311 3.426834 3.869479 3.399833 26 H 6.528176 7.738685 3.919241 3.403736 2.158361 27 H 4.898779 6.444264 3.428123 2.155014 1.087332 28 H 2.563645 4.096349 2.166682 1.088740 2.140594 29 C 5.253831 4.077551 6.650374 7.295299 8.657841 30 H 6.160040 4.864590 7.249464 8.032068 9.378744 31 H 5.199026 3.881689 7.048294 7.638552 9.026313 32 H 5.625029 4.716523 7.065823 7.562182 8.887384 33 H 4.036803 2.701733 4.882250 5.776295 7.134210 34 H 4.378512 4.124333 5.192528 5.537861 6.771260 21 22 23 24 25 21 C 0.000000 22 C 1.395106 0.000000 23 C 2.418372 1.396892 0.000000 24 H 3.394160 2.142310 1.087570 0.000000 25 H 2.156152 1.087341 2.155801 2.459722 0.000000 26 H 1.087099 2.157594 3.405072 4.290213 2.487307 27 H 2.157225 3.399562 3.870923 4.958301 4.300999 28 H 3.393894 3.870666 3.397373 4.310031 4.958005 29 C 9.394516 8.923982 7.606551 7.467248 9.699434 30 H 10.001848 9.406684 8.063077 7.786869 10.097440 31 H 9.825364 9.395560 8.068331 7.956604 10.202224 32 H 9.700440 9.339247 8.084982 8.040566 10.153076 33 H 7.700827 7.073800 5.700348 5.457492 7.789760 34 H 7.596335 7.364116 6.244998 6.389686 8.221684 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289323 2.457937 0.000000 29 C 10.460430 9.260173 6.887804 0.000000 30 H 11.069170 10.051788 7.729405 1.098805 0.000000 31 H 10.898910 9.590124 7.155142 1.098709 1.760774 32 H 10.738643 9.403069 7.069735 1.095497 1.774370 33 H 8.785090 7.887972 5.598986 2.205055 2.574062 34 H 8.588911 7.257361 5.088242 2.705097 3.467740 31 32 33 34 31 H 0.000000 32 H 1.774577 0.000000 33 H 2.574554 3.106289 0.000000 34 H 3.482728 2.389890 3.055053 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2708879 0.3022797 0.2997364 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5350710192 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000180 0.015698 -0.003669 Rot= 1.000000 -0.000925 0.000030 -0.000228 Ang= -0.11 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938417466 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003350 -0.000123074 0.000035554 2 6 -0.000045940 0.000136160 -0.000017292 3 6 0.000005917 0.000011674 -0.000038005 4 1 0.000043065 -0.000096962 0.000006153 5 6 0.000043625 0.000043950 0.000032307 6 1 -0.000015917 0.000014914 -0.000000956 7 1 -0.000036543 0.000003976 0.000003875 8 1 0.000006462 -0.000029515 0.000010467 9 14 -0.000030796 -0.000018473 0.000005250 10 6 -0.000008185 -0.000086921 -0.000018052 11 1 -0.000007543 0.000020375 -0.000007643 12 1 -0.000013402 0.000005270 -0.000045068 13 1 0.000009885 0.000032220 0.000019974 14 6 -0.000009198 0.000030040 -0.000013964 15 1 0.000007773 -0.000001981 -0.000002943 16 1 0.000014175 -0.000011523 0.000002899 17 1 -0.000004296 0.000011953 0.000007616 18 6 0.000012144 -0.000004544 0.000018800 19 6 0.000000029 0.000006585 -0.000012553 20 6 0.000005076 0.000015179 0.000014883 21 6 0.000017037 0.000010895 -0.000022224 22 6 -0.000038129 -0.000013238 -0.000006032 23 6 0.000010208 -0.000017001 0.000019430 24 1 -0.000006216 0.000009553 0.000000218 25 1 -0.000000153 0.000008228 0.000003531 26 1 -0.000004021 -0.000002471 -0.000001570 27 1 0.000006665 -0.000003960 -0.000002366 28 1 0.000006789 -0.000006199 -0.000009786 29 6 -0.000027979 0.000019625 0.000027221 30 1 0.000013203 -0.000012119 -0.000013953 31 1 0.000007186 0.000005616 -0.000004298 32 1 -0.000002354 -0.000003759 0.000000205 33 1 0.000025082 0.000045094 0.000004188 34 1 0.000013000 0.000000434 0.000004133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136160 RMS 0.000028670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123769 RMS 0.000025109 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 44 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-2.40D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.1794D+00 5.4641D-01 Trust test= 9.79D-01 RLast= 1.82D-01 DXMaxT set to 7.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00100 0.00146 0.00254 0.00273 Eigenvalues --- 0.00410 0.00975 0.01209 0.01972 0.02026 Eigenvalues --- 0.02098 0.02135 0.02165 0.02420 0.02499 Eigenvalues --- 0.02543 0.02645 0.02732 0.02859 0.02986 Eigenvalues --- 0.03249 0.03522 0.03665 0.04223 0.04323 Eigenvalues --- 0.04888 0.05124 0.05306 0.05382 0.05427 Eigenvalues --- 0.07018 0.07138 0.08363 0.08688 0.11573 Eigenvalues --- 0.11927 0.12055 0.12391 0.12682 0.12883 Eigenvalues --- 0.13697 0.14006 0.14179 0.14439 0.14752 Eigenvalues --- 0.14819 0.15149 0.15667 0.15908 0.16013 Eigenvalues --- 0.16020 0.16109 0.16130 0.16607 0.16770 Eigenvalues --- 0.17153 0.18302 0.18777 0.19267 0.19603 Eigenvalues --- 0.19821 0.21417 0.21880 0.22073 0.23373 Eigenvalues --- 0.28142 0.32035 0.32217 0.33411 0.33627 Eigenvalues --- 0.33773 0.33814 0.33922 0.33947 0.33958 Eigenvalues --- 0.34041 0.34091 0.34184 0.34356 0.34413 Eigenvalues --- 0.34704 0.34973 0.35119 0.35128 0.35138 Eigenvalues --- 0.35166 0.35198 0.35712 0.36923 0.41455 Eigenvalues --- 0.41557 0.45494 0.45813 0.46776 0.59934 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.16775442D-06 EMin= 7.85229162D-04 Quartic linear search produced a step of 0.00284. Iteration 1 RMS(Cart)= 0.00486353 RMS(Int)= 0.00001545 Iteration 2 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52679 -0.00003 0.00000 -0.00006 -0.00006 2.52673 R2 2.84042 0.00000 0.00000 -0.00002 -0.00001 2.84040 R3 2.06033 0.00001 0.00000 -0.00003 -0.00003 2.06030 R4 2.86230 -0.00002 0.00000 -0.00003 -0.00003 2.86227 R5 2.06833 0.00000 0.00000 0.00004 0.00004 2.06837 R6 2.08427 0.00002 0.00000 -0.00003 -0.00003 2.08424 R7 2.92906 -0.00001 0.00000 0.00002 0.00002 2.92909 R8 3.63107 -0.00004 0.00000 -0.00009 -0.00009 3.63098 R9 2.07457 -0.00001 0.00000 0.00001 0.00001 2.07458 R10 2.07157 -0.00002 0.00000 -0.00002 -0.00002 2.07155 R11 2.07102 0.00000 0.00000 -0.00003 -0.00003 2.07099 R12 3.58551 0.00000 0.00000 -0.00013 -0.00013 3.58538 R13 3.57905 0.00003 0.00000 0.00022 0.00022 3.57927 R14 3.58833 0.00001 0.00000 -0.00004 -0.00004 3.58829 R15 2.07246 0.00001 0.00000 0.00004 0.00004 2.07250 R16 2.07049 0.00004 0.00000 0.00002 0.00002 2.07051 R17 2.07156 -0.00002 0.00000 -0.00006 -0.00006 2.07150 R18 2.07189 0.00000 0.00000 0.00001 0.00001 2.07190 R19 2.07198 0.00001 0.00000 0.00003 0.00003 2.07201 R20 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R21 2.66154 0.00002 0.00000 0.00003 0.00003 2.66157 R22 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R23 2.63658 0.00000 0.00000 0.00000 0.00000 2.63658 R24 2.05742 0.00001 0.00000 0.00003 0.00003 2.05745 R25 2.63882 -0.00001 0.00000 -0.00003 -0.00003 2.63879 R26 2.05476 0.00001 0.00000 0.00002 0.00002 2.05478 R27 2.63637 0.00003 0.00000 0.00008 0.00008 2.63645 R28 2.05432 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.63974 -0.00002 0.00000 -0.00005 -0.00005 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05521 0.00000 0.00000 -0.00002 -0.00002 2.05519 R32 2.07644 -0.00001 0.00000 -0.00004 -0.00004 2.07640 R33 2.07626 0.00000 0.00000 -0.00001 -0.00001 2.07625 R34 2.07019 0.00000 0.00000 0.00001 0.00001 2.07020 A1 2.17776 0.00005 0.00000 0.00024 0.00024 2.17799 A2 2.08843 -0.00004 0.00000 -0.00016 -0.00016 2.08828 A3 2.01696 0.00000 0.00000 -0.00007 -0.00007 2.01689 A4 2.23883 -0.00010 0.00002 0.00005 0.00007 2.23890 A5 2.04328 0.00006 -0.00001 0.00009 0.00009 2.04337 A6 1.99975 0.00004 -0.00001 -0.00016 -0.00018 1.99957 A7 1.85947 0.00003 0.00000 0.00028 0.00028 1.85975 A8 1.92068 0.00009 -0.00004 0.00028 0.00023 1.92092 A9 2.05762 -0.00012 0.00005 -0.00053 -0.00047 2.05714 A10 1.85412 -0.00006 -0.00009 -0.00037 -0.00046 1.85366 A11 1.79725 0.00007 0.00009 0.00115 0.00123 1.79849 A12 1.95660 0.00000 -0.00001 -0.00068 -0.00069 1.95591 A13 1.93847 -0.00003 0.00000 -0.00011 -0.00011 1.93836 A14 1.94609 0.00000 0.00000 -0.00007 -0.00007 1.94602 A15 1.93675 0.00004 0.00000 0.00037 0.00037 1.93712 A16 1.87936 0.00002 0.00000 0.00004 0.00004 1.87940 A17 1.87114 -0.00001 0.00000 -0.00009 -0.00009 1.87105 A18 1.88914 -0.00003 0.00000 -0.00016 -0.00016 1.88898 A19 1.97157 -0.00006 -0.00001 -0.00083 -0.00084 1.97074 A20 1.92448 0.00003 0.00001 0.00042 0.00043 1.92491 A21 1.85748 0.00001 0.00000 0.00016 0.00016 1.85764 A22 1.91782 0.00001 0.00001 0.00011 0.00012 1.91795 A23 1.89333 0.00005 0.00000 0.00071 0.00071 1.89403 A24 1.89668 -0.00004 -0.00001 -0.00057 -0.00058 1.89610 A25 1.93022 0.00000 0.00000 -0.00004 -0.00004 1.93019 A26 1.94921 -0.00004 0.00000 -0.00009 -0.00009 1.94912 A27 1.95837 0.00002 -0.00001 -0.00001 -0.00001 1.95835 A28 1.87266 0.00001 0.00000 0.00004 0.00004 1.87270 A29 1.87765 -0.00001 0.00000 0.00001 0.00001 1.87766 A30 1.87178 0.00002 0.00000 0.00009 0.00009 1.87186 A31 1.93397 0.00000 0.00000 -0.00014 -0.00014 1.93383 A32 1.94788 -0.00002 0.00000 -0.00041 -0.00041 1.94747 A33 1.94248 0.00002 0.00001 0.00054 0.00055 1.94303 A34 1.87618 0.00001 0.00000 -0.00006 -0.00007 1.87611 A35 1.88756 -0.00001 0.00000 -0.00001 -0.00001 1.88754 A36 1.87282 0.00001 0.00000 0.00008 0.00008 1.87290 A37 2.10527 -0.00003 0.00000 -0.00042 -0.00042 2.10485 A38 2.13303 0.00002 0.00000 0.00031 0.00031 2.13333 A39 2.04483 0.00001 0.00000 0.00011 0.00011 2.04494 A40 2.12335 0.00000 0.00000 -0.00004 -0.00004 2.12331 A41 2.09142 0.00000 0.00000 0.00003 0.00003 2.09145 A42 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 A43 2.09396 -0.00001 0.00000 -0.00006 -0.00006 2.09390 A44 2.09367 0.00001 0.00000 0.00006 0.00006 2.09374 A45 2.09555 0.00001 0.00000 0.00000 0.00000 2.09555 A46 2.08706 0.00001 0.00000 0.00008 0.00008 2.08714 A47 2.09773 0.00000 0.00000 -0.00004 -0.00004 2.09770 A48 2.09839 -0.00001 0.00000 -0.00004 -0.00004 2.09835 A49 2.09501 0.00000 0.00000 -0.00001 0.00000 2.09501 A50 2.09569 0.00000 0.00000 -0.00007 -0.00007 2.09562 A51 2.09248 0.00000 0.00000 0.00008 0.00007 2.09256 A52 2.12217 -0.00001 0.00000 -0.00009 -0.00009 2.12208 A53 2.09072 0.00000 0.00000 -0.00003 -0.00003 2.09069 A54 2.07030 0.00001 0.00000 0.00012 0.00012 2.07042 A55 1.94353 0.00001 0.00000 0.00011 0.00011 1.94364 A56 1.94506 0.00000 0.00000 -0.00008 -0.00008 1.94498 A57 1.94508 0.00000 0.00000 -0.00007 -0.00007 1.94501 A58 1.85879 0.00001 0.00000 0.00019 0.00019 1.85898 A59 1.88363 -0.00001 0.00000 -0.00010 -0.00010 1.88352 A60 1.88407 0.00000 0.00000 -0.00005 -0.00005 1.88402 D1 -3.09059 0.00001 0.00006 0.00002 0.00008 -3.09051 D2 -0.00780 -0.00001 -0.00007 -0.00032 -0.00039 -0.00819 D3 0.04167 0.00003 0.00006 0.00131 0.00138 0.04305 D4 3.12446 0.00001 -0.00007 0.00097 0.00091 3.12536 D5 2.09502 0.00000 0.00001 -0.00078 -0.00076 2.09426 D6 -2.11532 0.00001 0.00001 -0.00051 -0.00050 -2.11582 D7 -0.00934 0.00001 0.00001 -0.00067 -0.00066 -0.01000 D8 -1.03758 -0.00002 0.00001 -0.00202 -0.00201 -1.03959 D9 1.03527 -0.00001 0.00001 -0.00176 -0.00175 1.03352 D10 3.14125 -0.00001 0.00001 -0.00192 -0.00191 3.13933 D11 -2.53072 -0.00004 0.00000 0.00000 0.00000 -2.53073 D12 1.74955 -0.00003 0.00013 0.00015 0.00028 1.74983 D13 -0.52406 0.00000 0.00014 0.00135 0.00149 -0.52257 D14 0.66844 -0.00002 0.00013 0.00032 0.00045 0.66890 D15 -1.33447 -0.00001 0.00026 0.00047 0.00073 -1.33373 D16 2.67511 0.00002 0.00026 0.00168 0.00194 2.67705 D17 0.92944 0.00005 -0.00005 0.00181 0.00176 0.93121 D18 3.02561 0.00005 -0.00005 0.00175 0.00170 3.02731 D19 -1.15016 0.00005 -0.00005 0.00175 0.00171 -1.14845 D20 -1.07686 0.00000 0.00003 0.00154 0.00158 -1.07529 D21 1.01930 0.00001 0.00003 0.00148 0.00151 1.02081 D22 3.12672 0.00001 0.00003 0.00149 0.00152 3.12824 D23 -3.02738 -0.00005 -0.00002 0.00073 0.00071 -3.02667 D24 -0.93121 -0.00004 -0.00002 0.00066 0.00064 -0.93057 D25 1.17621 -0.00004 -0.00002 0.00067 0.00065 1.17686 D26 1.29307 -0.00002 -0.00005 0.00133 0.00128 1.29435 D27 -0.86031 -0.00001 -0.00007 0.00147 0.00141 -0.85890 D28 -2.91432 0.00001 -0.00006 0.00183 0.00177 -2.91255 D29 -2.94975 0.00000 0.00003 0.00222 0.00225 -2.94750 D30 1.18006 0.00001 0.00002 0.00236 0.00238 1.18243 D31 -0.87396 0.00003 0.00002 0.00272 0.00275 -0.87121 D32 -0.96392 -0.00003 -0.00003 0.00212 0.00209 -0.96183 D33 -3.11730 -0.00003 -0.00004 0.00226 0.00221 -3.11509 D34 1.11187 -0.00001 -0.00004 0.00262 0.00258 1.11445 D35 2.96401 0.00002 0.00001 0.01107 0.01108 2.97509 D36 -1.23496 0.00001 0.00002 0.01104 0.01106 -1.22391 D37 0.86740 0.00002 0.00001 0.01108 0.01110 0.87849 D38 -1.16212 0.00002 0.00002 0.01110 0.01113 -1.15099 D39 0.92210 0.00001 0.00003 0.01107 0.01110 0.93320 D40 3.02446 0.00002 0.00003 0.01112 0.01114 3.03560 D41 0.90912 0.00001 0.00002 0.01090 0.01092 0.92004 D42 2.99334 0.00000 0.00003 0.01087 0.01090 3.00423 D43 -1.18749 0.00001 0.00002 0.01092 0.01094 -1.17655 D44 -3.10772 -0.00001 0.00001 0.00287 0.00288 -3.10484 D45 -1.01743 -0.00002 0.00001 0.00242 0.00243 -1.01500 D46 1.07438 -0.00001 0.00001 0.00262 0.00263 1.07701 D47 0.99112 0.00004 0.00001 0.00356 0.00357 0.99469 D48 3.08142 0.00003 0.00000 0.00311 0.00311 3.08453 D49 -1.10996 0.00003 0.00001 0.00331 0.00331 -1.10665 D50 -1.07805 0.00000 0.00001 0.00297 0.00298 -1.07507 D51 1.01224 -0.00001 0.00000 0.00253 0.00253 1.01477 D52 3.10405 0.00000 0.00001 0.00272 0.00273 3.10678 D53 1.24702 0.00002 -0.00002 -0.00445 -0.00446 1.24255 D54 -1.88244 0.00002 -0.00002 -0.00477 -0.00480 -1.88723 D55 -2.90987 -0.00002 -0.00002 -0.00495 -0.00497 -2.91485 D56 0.24386 -0.00002 -0.00003 -0.00528 -0.00531 0.23855 D57 -0.82532 0.00000 -0.00002 -0.00473 -0.00475 -0.83007 D58 2.32841 -0.00001 -0.00003 -0.00506 -0.00509 2.32333 D59 -3.12833 0.00000 -0.00001 -0.00030 -0.00031 -3.12864 D60 0.01759 -0.00001 -0.00001 -0.00038 -0.00039 0.01720 D61 0.00172 0.00000 0.00000 0.00001 0.00001 0.00173 D62 -3.13555 0.00000 0.00000 -0.00007 -0.00007 -3.13562 D63 3.12801 0.00000 0.00001 0.00030 0.00030 3.12832 D64 -0.01571 0.00000 0.00001 0.00010 0.00011 -0.01561 D65 -0.00184 0.00000 0.00000 -0.00002 -0.00002 -0.00185 D66 3.13762 0.00000 0.00000 -0.00021 -0.00021 3.13741 D67 -0.00059 0.00000 0.00000 0.00006 0.00005 -0.00053 D68 -3.13954 0.00000 0.00000 -0.00012 -0.00012 -3.13966 D69 3.13673 0.00001 0.00000 0.00014 0.00013 3.13687 D70 -0.00222 0.00000 0.00000 -0.00004 -0.00004 -0.00226 D71 -0.00050 0.00000 0.00000 -0.00011 -0.00011 -0.00061 D72 -3.14044 0.00000 0.00000 -0.00011 -0.00011 -3.14056 D73 3.13846 0.00000 0.00000 0.00006 0.00006 3.13852 D74 -0.00149 0.00000 0.00000 0.00006 0.00006 -0.00143 D75 0.00038 0.00000 0.00000 0.00011 0.00011 0.00049 D76 -3.13984 0.00000 0.00000 0.00018 0.00018 -3.13967 D77 3.14033 0.00000 0.00000 0.00011 0.00011 3.14043 D78 0.00010 0.00000 0.00000 0.00018 0.00018 0.00028 D79 0.00083 0.00000 0.00000 -0.00004 -0.00004 0.00078 D80 -3.13865 0.00000 0.00000 0.00015 0.00015 -3.13850 D81 3.14105 0.00000 0.00000 -0.00011 -0.00011 3.14094 D82 0.00157 0.00000 0.00000 0.00008 0.00008 0.00165 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.031525 0.001800 NO RMS Displacement 0.004863 0.001200 NO Predicted change in Energy=-1.087328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589781 0.364847 0.627859 2 6 0 0.693630 0.017038 0.768183 3 6 0 1.561267 0.110878 2.006148 4 1 0 2.577973 0.360617 1.659169 5 6 0 1.665751 -1.276872 2.688609 6 1 0 1.998723 -2.042818 1.976102 7 1 0 2.379810 -1.262854 3.520239 8 1 0 0.692589 -1.597255 3.077658 9 14 0 1.177953 1.508594 3.267638 10 6 0 -0.382122 1.170698 4.293187 11 1 0 -0.472416 1.898013 5.109060 12 1 0 -1.290552 1.248290 3.685553 13 1 0 -0.374957 0.170107 4.740848 14 6 0 1.015235 3.171668 2.375899 15 1 0 0.833365 3.981447 3.092337 16 1 0 1.926490 3.422017 1.819869 17 1 0 0.188352 3.159386 1.657815 18 6 0 2.666227 1.593716 4.443818 19 6 0 3.903695 2.098142 3.998923 20 6 0 5.015582 2.156575 4.839711 21 6 0 4.917122 1.708655 6.158640 22 6 0 3.702882 1.205300 6.626289 23 6 0 2.595071 1.150870 5.777156 24 1 0 1.659075 0.756941 6.166407 25 1 0 3.616865 0.856044 7.652413 26 1 0 5.780954 1.753448 6.817094 27 1 0 5.957335 2.553017 4.467899 28 1 0 4.005865 2.457887 2.976409 29 6 0 -1.396327 0.179402 -0.626865 30 1 0 -2.266562 -0.468034 -0.451247 31 1 0 -1.788825 1.136495 -0.997099 32 1 0 -0.796751 -0.271113 -1.425406 33 1 0 -1.122375 0.811809 1.467649 34 1 0 1.182734 -0.442326 -0.096552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337088 0.000000 3 C 2.567331 1.514648 0.000000 4 H 3.331409 2.112499 1.102931 0.000000 5 C 3.468336 2.511426 1.550007 2.138520 0.000000 6 H 3.783512 2.721276 2.197881 2.492485 1.097821 7 H 4.453509 3.472052 2.202187 2.477602 1.096215 8 H 3.390551 2.817733 2.195553 3.065950 1.095923 9 Si 3.376606 2.950692 1.921430 2.421793 2.886528 10 C 3.758609 3.861843 3.182848 4.044310 3.571982 11 H 4.737672 4.872468 4.117982 4.854916 4.528823 12 H 3.258994 3.736845 3.499568 4.456420 4.013735 13 H 4.123196 4.116719 3.351276 4.272334 3.235726 14 C 3.675590 3.555260 3.131022 3.295126 4.506714 15 H 4.602042 4.597582 4.085455 4.267087 5.339080 16 H 4.135069 3.770924 3.336424 3.134074 4.785630 17 H 3.078270 3.304709 3.361492 3.680135 4.788072 18 C 5.164614 4.459523 3.059734 3.046734 3.510269 19 C 5.878750 5.007314 3.661603 3.201714 4.256294 20 C 7.236717 6.311436 4.913883 4.391269 5.257106 21 C 7.919680 7.053827 5.572956 5.247291 5.614793 22 C 7.423912 6.692157 5.208644 5.162478 5.080985 23 C 6.105437 5.476391 4.046088 4.193162 4.036916 24 H 5.990542 5.533567 4.211260 4.616994 4.028836 25 H 8.202530 7.526079 6.054838 6.102763 5.744174 26 H 8.990056 8.092300 6.606738 6.229225 6.569789 27 H 7.899286 6.915612 5.599078 4.910770 6.020932 28 H 5.569243 4.669573 3.525041 2.858765 4.416717 29 C 1.503077 2.518023 3.960406 4.588448 4.742301 30 H 2.160962 3.238061 4.585434 5.348836 5.096666 31 H 2.161859 3.245302 4.614596 5.169784 5.598471 32 H 2.159440 2.667602 4.181116 4.615458 4.899039 33 H 1.090265 2.102091 2.825459 3.732671 3.691474 34 H 2.078006 1.094534 2.206960 2.382009 2.947354 6 7 8 9 10 6 H 0.000000 7 H 1.771421 0.000000 8 H 1.765768 1.776067 0.000000 9 Si 3.867074 3.031369 3.149281 0.000000 10 C 4.622120 3.761369 3.208439 1.897303 0.000000 11 H 5.608218 4.544296 4.207224 2.503238 1.096717 12 H 4.957111 4.450251 3.521294 2.517126 1.095666 13 H 4.263240 3.336466 2.651306 2.524564 1.096190 14 C 5.321462 4.778762 4.831066 1.894067 3.103624 15 H 6.236651 5.484276 5.580497 2.502892 3.289340 16 H 5.467545 5.004476 5.319552 2.513470 4.063918 17 H 5.517398 5.275161 4.989574 2.509174 3.350449 18 C 4.445173 3.015796 3.992986 1.898843 3.081244 19 C 4.986810 3.721244 4.981555 2.883057 4.394881 20 C 5.910719 4.514510 5.990353 4.197462 5.514150 21 C 6.331211 4.714762 6.186127 4.730677 5.643696 22 C 5.922725 4.182087 5.432215 4.212813 4.704447 23 C 5.000329 3.311506 4.296384 2.904113 3.326595 24 H 5.051007 3.406059 4.002087 3.033038 2.801184 25 H 6.575888 4.805715 5.958057 5.059681 5.232142 26 H 7.221642 5.615613 7.148570 5.817750 6.685298 27 H 6.557543 5.315790 6.846538 5.037255 6.490766 28 H 5.028477 4.096795 5.237578 2.997176 4.758697 29 C 4.820795 5.791182 4.609075 4.853949 5.120370 30 H 5.154088 6.163864 4.741824 5.440758 5.361549 31 H 5.770050 6.598541 5.498586 5.208474 5.474222 32 H 4.745932 5.960998 4.924873 5.393651 5.912110 33 H 4.260126 4.558800 3.419037 3.002828 2.942863 34 H 2.742865 3.897107 3.413168 3.888944 4.931575 11 12 13 14 15 11 H 0.000000 12 H 1.765746 0.000000 13 H 1.769389 1.764777 0.000000 14 C 3.362361 3.275856 4.066323 0.000000 15 H 3.180083 3.511848 4.324805 1.096404 0.000000 16 H 4.346966 4.307577 4.940009 1.096462 1.768349 17 H 3.733466 3.154547 4.331073 1.095231 1.774734 18 C 3.222766 4.043560 3.371007 3.080908 3.299566 19 C 4.519160 5.272632 4.751277 3.482796 3.714251 20 C 5.500684 6.474904 5.745758 4.806616 4.886144 21 C 5.494050 6.698007 5.690638 5.627989 5.589710 22 C 4.496104 5.795184 4.610345 5.399617 5.331973 23 C 3.227081 4.413882 3.294981 4.260054 4.280657 24 H 2.638802 3.885402 2.552230 4.540197 4.530909 25 H 4.927125 6.322386 4.988223 6.322357 6.189532 26 H 6.484051 7.750350 6.686779 6.666907 6.581522 27 H 6.494753 7.405825 6.771313 5.402180 5.494329 28 H 4.991660 5.478873 5.247741 3.132725 3.521283 29 C 6.058718 4.444171 5.464030 4.877077 5.767108 30 H 6.303503 4.583828 5.562665 5.657771 6.477995 31 H 6.292696 4.710415 5.988068 4.835472 5.629664 32 H 6.892717 5.354841 6.196392 5.439297 6.414947 33 H 3.855147 2.266693 3.418222 3.311077 4.063390 34 H 5.942651 4.824898 5.118780 4.382011 5.464507 16 17 18 19 20 16 H 0.000000 17 H 1.765322 0.000000 18 C 3.282529 4.043884 0.000000 19 C 3.226493 4.517831 1.408441 0.000000 20 C 4.501475 5.867899 2.448063 1.395217 0.000000 21 C 5.541157 6.687549 2.832023 2.417253 1.396388 22 C 5.583106 6.391878 2.447183 2.782184 2.412460 23 C 4.611423 5.176427 1.406757 2.402485 2.783724 24 H 5.105539 5.316217 2.163761 3.396340 3.871077 25 H 6.592432 7.279786 3.426800 3.869505 3.399865 26 H 6.527884 7.737701 3.919117 3.403675 2.158321 27 H 4.900503 6.445574 3.428153 2.155061 1.087341 28 H 2.567281 4.099292 2.166729 1.088756 2.140610 29 C 5.248064 4.075693 6.649545 7.291756 8.654781 30 H 6.154035 4.861370 7.248785 8.028782 9.376163 31 H 5.192541 3.879418 7.046993 7.634774 9.022686 32 H 5.620237 4.716461 7.065238 7.558499 8.884175 33 H 4.028998 2.695420 4.880826 5.772641 7.131179 34 H 4.377098 4.127823 5.192415 5.534485 6.768434 21 22 23 24 25 21 C 0.000000 22 C 1.395149 0.000000 23 C 2.418383 1.396866 0.000000 24 H 3.394214 2.142351 1.087559 0.000000 25 H 2.156148 1.087341 2.155824 2.459874 0.000000 26 H 1.087094 2.157604 3.405059 4.290258 2.487243 27 H 2.157219 3.399639 3.871045 4.958413 4.301006 28 H 3.393867 3.870710 3.397473 4.310073 4.958048 29 C 9.393685 8.925393 7.608317 7.471116 9.702390 30 H 10.001695 9.408816 8.065316 7.791311 10.101347 31 H 9.823527 9.395723 8.069032 7.959138 10.203636 32 H 9.699772 9.341107 8.087236 8.045098 10.156638 33 H 7.699692 7.074568 5.701422 5.460568 7.791897 34 H 7.596038 7.366302 6.247672 6.394513 8.225401 26 27 28 29 30 26 H 0.000000 27 H 2.487797 0.000000 28 H 4.289293 2.458013 0.000000 29 C 10.459613 9.255648 6.881770 0.000000 30 H 11.069159 10.047748 7.723547 1.098783 0.000000 31 H 10.896962 9.585183 7.149355 1.098706 1.760881 32 H 10.737963 9.398108 7.063182 1.095501 1.774290 33 H 8.784031 7.883883 5.593280 2.204989 2.574747 34 H 8.588571 7.252800 5.081771 2.705426 3.467580 31 32 33 34 31 H 0.000000 32 H 1.774547 0.000000 33 H 2.573822 3.106206 0.000000 34 H 3.483363 2.390298 3.055013 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2709839 0.3022834 0.2997902 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5649320242 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000017 0.000059 0.000045 Rot= 1.000000 -0.000033 -0.000018 -0.000038 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938418865 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011516 -0.000027790 0.000030021 2 6 0.000020825 0.000028164 -0.000046957 3 6 -0.000027143 0.000013295 0.000011039 4 1 0.000017592 -0.000033008 0.000008532 5 6 0.000033171 -0.000008126 -0.000001502 6 1 -0.000009374 0.000007542 0.000007265 7 1 -0.000010129 0.000000004 0.000001853 8 1 -0.000011983 0.000000997 0.000005407 9 14 -0.000010595 0.000025039 -0.000033758 10 6 0.000002314 -0.000015540 0.000008726 11 1 -0.000004646 0.000005854 0.000003481 12 1 -0.000000919 -0.000003427 -0.000020521 13 1 0.000001152 0.000009156 0.000012287 14 6 -0.000007121 0.000015649 -0.000006247 15 1 0.000005136 -0.000006541 -0.000002649 16 1 0.000003957 -0.000008977 0.000001417 17 1 0.000008873 0.000006688 0.000009561 18 6 -0.000013134 -0.000017946 0.000018593 19 6 0.000005849 0.000005153 -0.000001970 20 6 -0.000002184 0.000002117 0.000000896 21 6 -0.000004267 0.000000711 0.000008349 22 6 0.000009154 0.000005278 -0.000001446 23 6 0.000007579 0.000006868 -0.000006980 24 1 -0.000004183 -0.000000110 -0.000002115 25 1 -0.000003234 0.000001806 0.000000860 26 1 -0.000002836 -0.000000654 0.000003052 27 1 -0.000001057 -0.000003511 -0.000001787 28 1 0.000003012 -0.000003812 -0.000004576 29 6 0.000021595 0.000011571 0.000004818 30 1 -0.000004558 -0.000006050 -0.000003234 31 1 -0.000003593 -0.000001889 -0.000001501 32 1 -0.000002965 -0.000008176 -0.000000261 33 1 0.000002062 0.000000274 -0.000000976 34 1 -0.000006835 -0.000000611 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046957 RMS 0.000012239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044486 RMS 0.000007514 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 44 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-06 DEPred=-1.09D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 1.1794D+00 1.1244D-01 Trust test= 1.29D+00 RLast= 3.75D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00060 0.00088 0.00146 0.00254 0.00276 Eigenvalues --- 0.00407 0.00988 0.01210 0.01976 0.02027 Eigenvalues --- 0.02098 0.02135 0.02165 0.02413 0.02498 Eigenvalues --- 0.02532 0.02645 0.02732 0.02903 0.03013 Eigenvalues --- 0.03253 0.03555 0.03670 0.04188 0.04325 Eigenvalues --- 0.04884 0.05123 0.05298 0.05409 0.05428 Eigenvalues --- 0.07019 0.07140 0.08331 0.08655 0.11579 Eigenvalues --- 0.11963 0.12130 0.12423 0.12687 0.12893 Eigenvalues --- 0.13725 0.14005 0.14204 0.14419 0.14815 Eigenvalues --- 0.14850 0.15146 0.15677 0.15916 0.16015 Eigenvalues --- 0.16021 0.16108 0.16129 0.16614 0.16770 Eigenvalues --- 0.17215 0.18251 0.18940 0.19230 0.19550 Eigenvalues --- 0.19821 0.21109 0.21886 0.22087 0.23417 Eigenvalues --- 0.28137 0.32092 0.32192 0.33415 0.33624 Eigenvalues --- 0.33770 0.33810 0.33925 0.33945 0.33956 Eigenvalues --- 0.34034 0.34098 0.34220 0.34353 0.34412 Eigenvalues --- 0.34675 0.34973 0.35119 0.35128 0.35139 Eigenvalues --- 0.35167 0.35196 0.35782 0.36879 0.41455 Eigenvalues --- 0.41555 0.45500 0.45826 0.46797 0.59925 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.49923997D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41642 -0.41642 Iteration 1 RMS(Cart)= 0.00300012 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52673 0.00000 -0.00003 0.00002 -0.00001 2.52672 R2 2.84040 -0.00001 -0.00001 0.00001 0.00000 2.84040 R3 2.06030 0.00000 -0.00001 -0.00002 -0.00003 2.06027 R4 2.86227 0.00001 -0.00001 0.00003 0.00002 2.86229 R5 2.06837 0.00000 0.00002 -0.00002 0.00000 2.06837 R6 2.08424 0.00001 -0.00001 0.00001 0.00000 2.08424 R7 2.92909 0.00000 0.00001 0.00004 0.00005 2.92914 R8 3.63098 0.00000 -0.00004 0.00005 0.00001 3.63098 R9 2.07458 -0.00001 0.00000 -0.00003 -0.00003 2.07456 R10 2.07155 -0.00001 -0.00001 0.00000 -0.00001 2.07153 R11 2.07099 0.00001 -0.00001 0.00004 0.00003 2.07102 R12 3.58538 0.00001 -0.00005 0.00001 -0.00004 3.58534 R13 3.57927 0.00000 0.00009 -0.00002 0.00007 3.57934 R14 3.58829 0.00001 -0.00002 0.00005 0.00003 3.58832 R15 2.07250 0.00001 0.00002 0.00002 0.00003 2.07253 R16 2.07051 0.00001 0.00001 0.00000 0.00001 2.07052 R17 2.07150 0.00000 -0.00003 0.00002 0.00000 2.07150 R18 2.07190 -0.00001 0.00000 -0.00001 -0.00001 2.07190 R19 2.07201 0.00000 0.00001 -0.00001 0.00000 2.07202 R20 2.06969 -0.00001 0.00000 -0.00005 -0.00005 2.06964 R21 2.66157 0.00001 0.00001 0.00002 0.00003 2.66160 R22 2.65839 -0.00001 0.00000 -0.00004 -0.00004 2.65835 R23 2.63658 0.00000 0.00000 -0.00001 -0.00001 2.63657 R24 2.05745 0.00000 0.00001 0.00001 0.00002 2.05747 R25 2.63879 0.00000 -0.00001 0.00003 0.00002 2.63881 R26 2.05478 0.00000 0.00001 -0.00001 0.00000 2.05477 R27 2.63645 -0.00001 0.00003 -0.00006 -0.00002 2.63642 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63969 0.00000 -0.00002 0.00003 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 -0.00001 0.00000 -0.00001 2.05518 R32 2.07640 0.00001 -0.00002 0.00003 0.00001 2.07641 R33 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R34 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 A1 2.17799 0.00000 0.00010 -0.00008 0.00002 2.17801 A2 2.08828 0.00000 -0.00006 0.00007 0.00001 2.08828 A3 2.01689 0.00000 -0.00003 0.00001 -0.00002 2.01686 A4 2.23890 -0.00004 0.00003 -0.00017 -0.00014 2.23876 A5 2.04337 0.00001 0.00004 0.00001 0.00005 2.04342 A6 1.99957 0.00003 -0.00007 0.00016 0.00009 1.99966 A7 1.85975 0.00001 0.00011 0.00004 0.00016 1.85990 A8 1.92092 0.00000 0.00010 -0.00008 0.00002 1.92094 A9 2.05714 -0.00001 -0.00020 0.00024 0.00004 2.05719 A10 1.85366 -0.00001 -0.00019 0.00006 -0.00014 1.85352 A11 1.79849 0.00001 0.00051 -0.00028 0.00024 1.79872 A12 1.95591 0.00000 -0.00029 -0.00001 -0.00030 1.95561 A13 1.93836 0.00000 -0.00004 0.00004 -0.00001 1.93836 A14 1.94602 0.00000 -0.00003 0.00002 0.00000 1.94602 A15 1.93712 -0.00001 0.00015 -0.00017 -0.00001 1.93711 A16 1.87940 0.00000 0.00002 0.00005 0.00006 1.87946 A17 1.87105 0.00000 -0.00004 0.00005 0.00001 1.87106 A18 1.88898 0.00000 -0.00007 0.00002 -0.00005 1.88894 A19 1.97074 -0.00001 -0.00035 -0.00004 -0.00039 1.97035 A20 1.92491 0.00002 0.00018 0.00024 0.00041 1.92532 A21 1.85764 0.00000 0.00007 -0.00009 -0.00002 1.85761 A22 1.91795 0.00001 0.00005 0.00021 0.00026 1.91820 A23 1.89403 0.00000 0.00029 -0.00017 0.00013 1.89416 A24 1.89610 -0.00001 -0.00024 -0.00018 -0.00042 1.89568 A25 1.93019 0.00001 -0.00002 0.00015 0.00013 1.93032 A26 1.94912 -0.00002 -0.00004 0.00002 -0.00002 1.94910 A27 1.95835 0.00001 -0.00001 -0.00015 -0.00015 1.95820 A28 1.87270 0.00001 0.00002 0.00011 0.00013 1.87283 A29 1.87766 -0.00001 0.00001 -0.00008 -0.00007 1.87759 A30 1.87186 0.00001 0.00004 -0.00005 -0.00002 1.87185 A31 1.93383 -0.00001 -0.00006 -0.00016 -0.00022 1.93361 A32 1.94747 -0.00001 -0.00017 -0.00010 -0.00027 1.94720 A33 1.94303 0.00001 0.00023 0.00022 0.00045 1.94348 A34 1.87611 0.00001 -0.00003 0.00001 -0.00002 1.87609 A35 1.88754 0.00000 -0.00001 0.00001 0.00001 1.88755 A36 1.87290 0.00000 0.00003 0.00002 0.00005 1.87296 A37 2.10485 -0.00001 -0.00018 -0.00003 -0.00021 2.10465 A38 2.13333 0.00001 0.00013 0.00008 0.00020 2.13354 A39 2.04494 0.00000 0.00005 -0.00004 0.00001 2.04495 A40 2.12331 0.00000 -0.00001 0.00000 -0.00001 2.12330 A41 2.09145 0.00000 0.00001 0.00000 0.00001 2.09146 A42 2.06841 0.00000 0.00000 0.00000 0.00000 2.06842 A43 2.09390 0.00000 -0.00003 0.00003 0.00000 2.09390 A44 2.09374 0.00000 0.00003 -0.00003 0.00000 2.09374 A45 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A46 2.08714 0.00000 0.00003 -0.00003 0.00000 2.08714 A47 2.09770 0.00000 -0.00002 0.00003 0.00001 2.09771 A48 2.09835 0.00000 -0.00002 0.00000 -0.00001 2.09834 A49 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A50 2.09562 0.00000 -0.00003 0.00002 -0.00001 2.09561 A51 2.09256 0.00000 0.00003 -0.00002 0.00001 2.09257 A52 2.12208 0.00000 -0.00004 0.00004 0.00000 2.12208 A53 2.09069 0.00000 -0.00001 -0.00003 -0.00005 2.09065 A54 2.07042 0.00000 0.00005 -0.00001 0.00004 2.07046 A55 1.94364 0.00000 0.00004 -0.00004 0.00000 1.94364 A56 1.94498 0.00000 -0.00003 0.00004 0.00001 1.94499 A57 1.94501 0.00000 -0.00003 0.00005 0.00002 1.94503 A58 1.85898 0.00000 0.00008 -0.00007 0.00001 1.85899 A59 1.88352 -0.00001 -0.00004 -0.00004 -0.00008 1.88345 A60 1.88402 0.00000 -0.00002 0.00006 0.00004 1.88406 D1 -3.09051 0.00001 0.00003 0.00007 0.00010 -3.09040 D2 -0.00819 -0.00001 -0.00016 0.00014 -0.00002 -0.00821 D3 0.04305 0.00001 0.00057 -0.00025 0.00032 0.04337 D4 3.12536 -0.00001 0.00038 -0.00018 0.00020 3.12557 D5 2.09426 0.00000 -0.00032 0.00021 -0.00011 2.09414 D6 -2.11582 0.00000 -0.00021 0.00011 -0.00009 -2.11591 D7 -0.01000 0.00000 -0.00028 0.00025 -0.00003 -0.01003 D8 -1.03959 0.00000 -0.00084 0.00051 -0.00033 -1.03992 D9 1.03352 0.00000 -0.00073 0.00042 -0.00031 1.03321 D10 3.13933 0.00000 -0.00080 0.00056 -0.00024 3.13909 D11 -2.53073 -0.00003 0.00000 0.00000 0.00000 -2.53073 D12 1.74983 -0.00002 0.00012 -0.00005 0.00007 1.74990 D13 -0.52257 -0.00001 0.00062 -0.00018 0.00044 -0.52213 D14 0.66890 -0.00001 0.00019 -0.00007 0.00012 0.66902 D15 -1.33373 0.00000 0.00030 -0.00012 0.00019 -1.33355 D16 2.67705 0.00000 0.00081 -0.00025 0.00056 2.67761 D17 0.93121 0.00000 0.00073 -0.00062 0.00012 0.93132 D18 3.02731 0.00001 0.00071 -0.00052 0.00019 3.02750 D19 -1.14845 0.00000 0.00071 -0.00059 0.00012 -1.14833 D20 -1.07529 0.00000 0.00066 -0.00066 0.00000 -1.07529 D21 1.02081 0.00000 0.00063 -0.00056 0.00007 1.02089 D22 3.12824 0.00000 0.00063 -0.00063 0.00000 3.12824 D23 -3.02667 -0.00001 0.00029 -0.00036 -0.00006 -3.02673 D24 -0.93057 0.00000 0.00027 -0.00026 0.00001 -0.93056 D25 1.17686 0.00000 0.00027 -0.00033 -0.00006 1.17680 D26 1.29435 0.00000 0.00053 0.00079 0.00132 1.29568 D27 -0.85890 -0.00001 0.00059 0.00037 0.00095 -0.85795 D28 -2.91255 -0.00001 0.00074 0.00051 0.00125 -2.91130 D29 -2.94750 0.00001 0.00094 0.00077 0.00171 -2.94579 D30 1.18243 0.00000 0.00099 0.00035 0.00134 1.18378 D31 -0.87121 0.00001 0.00114 0.00049 0.00164 -0.86958 D32 -0.96183 0.00000 0.00087 0.00068 0.00155 -0.96028 D33 -3.11509 -0.00001 0.00092 0.00026 0.00118 -3.11391 D34 1.11445 0.00000 0.00107 0.00040 0.00148 1.11593 D35 2.97509 0.00000 0.00461 0.00271 0.00733 2.98242 D36 -1.22391 0.00000 0.00460 0.00296 0.00757 -1.21634 D37 0.87849 0.00000 0.00462 0.00281 0.00743 0.88592 D38 -1.15099 0.00001 0.00463 0.00315 0.00778 -1.14321 D39 0.93320 0.00001 0.00462 0.00340 0.00803 0.94122 D40 3.03560 0.00001 0.00464 0.00325 0.00789 3.04348 D41 0.92004 0.00000 0.00455 0.00295 0.00750 0.92754 D42 3.00423 0.00001 0.00454 0.00320 0.00774 3.01198 D43 -1.17655 0.00000 0.00455 0.00305 0.00760 -1.16895 D44 -3.10484 0.00000 0.00120 0.00126 0.00246 -3.10238 D45 -1.01500 0.00000 0.00101 0.00110 0.00211 -1.01289 D46 1.07701 0.00000 0.00109 0.00120 0.00230 1.07931 D47 0.99469 0.00001 0.00148 0.00099 0.00248 0.99717 D48 3.08453 0.00000 0.00130 0.00083 0.00213 3.08666 D49 -1.10665 0.00000 0.00138 0.00094 0.00232 -1.10433 D50 -1.07507 0.00000 0.00124 0.00118 0.00242 -1.07265 D51 1.01477 0.00000 0.00105 0.00102 0.00207 1.01684 D52 3.10678 0.00000 0.00114 0.00113 0.00226 3.10904 D53 1.24255 0.00001 -0.00186 -0.00049 -0.00234 1.24021 D54 -1.88723 0.00001 -0.00200 -0.00074 -0.00273 -1.88996 D55 -2.91485 -0.00001 -0.00207 -0.00067 -0.00274 -2.91759 D56 0.23855 -0.00001 -0.00221 -0.00092 -0.00313 0.23542 D57 -0.83007 0.00000 -0.00198 -0.00062 -0.00260 -0.83267 D58 2.32333 0.00000 -0.00212 -0.00087 -0.00299 2.32034 D59 -3.12864 0.00000 -0.00013 -0.00025 -0.00038 -3.12902 D60 0.01720 0.00000 -0.00016 -0.00026 -0.00042 0.01678 D61 0.00173 0.00000 0.00000 -0.00002 -0.00001 0.00171 D62 -3.13562 0.00000 -0.00003 -0.00002 -0.00005 -3.13567 D63 3.12832 0.00000 0.00013 0.00028 0.00041 3.12873 D64 -0.01561 0.00000 0.00005 0.00034 0.00038 -0.01522 D65 -0.00185 0.00000 -0.00001 0.00004 0.00003 -0.00182 D66 3.13741 0.00000 -0.00009 0.00010 0.00001 3.13742 D67 -0.00053 0.00000 0.00002 -0.00005 -0.00002 -0.00056 D68 -3.13966 0.00000 -0.00005 -0.00003 -0.00008 -3.13974 D69 3.13687 0.00000 0.00006 -0.00005 0.00001 3.13688 D70 -0.00226 0.00000 -0.00002 -0.00003 -0.00005 -0.00231 D71 -0.00061 0.00000 -0.00005 0.00009 0.00004 -0.00057 D72 -3.14056 0.00000 -0.00005 0.00003 -0.00002 -3.14057 D73 3.13852 0.00000 0.00003 0.00007 0.00010 3.13862 D74 -0.00143 0.00000 0.00003 0.00002 0.00004 -0.00139 D75 0.00049 0.00000 0.00004 -0.00006 -0.00002 0.00047 D76 -3.13967 0.00000 0.00007 -0.00010 -0.00003 -3.13969 D77 3.14043 0.00000 0.00004 -0.00001 0.00004 3.14047 D78 0.00028 0.00000 0.00007 -0.00005 0.00003 0.00031 D79 0.00078 0.00000 -0.00002 0.00000 -0.00002 0.00076 D80 -3.13850 0.00000 0.00006 -0.00006 0.00001 -3.13850 D81 3.14094 0.00000 -0.00005 0.00004 -0.00001 3.14093 D82 0.00165 0.00000 0.00003 -0.00002 0.00002 0.00166 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.020239 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-2.349315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588920 0.366114 0.626904 2 6 0 0.694190 0.017429 0.767773 3 6 0 1.561119 0.110465 2.006308 4 1 0 2.578253 0.359649 1.660179 5 6 0 1.664419 -1.277528 2.688514 6 1 0 1.997518 -2.043451 1.976062 7 1 0 2.377828 -1.264049 3.520704 8 1 0 0.690798 -1.597514 3.076781 9 14 0 1.177480 1.507666 3.268274 10 6 0 -0.382069 1.167988 4.293993 11 1 0 -0.476887 1.899345 5.105752 12 1 0 -1.290161 1.237580 3.684880 13 1 0 -0.370392 0.169966 4.747253 14 6 0 1.013931 3.171343 2.377732 15 1 0 0.834373 3.980739 3.095179 16 1 0 1.924322 3.421191 1.820063 17 1 0 0.185573 3.160461 1.661366 18 6 0 2.666136 1.593270 4.443959 19 6 0 3.903862 2.095896 3.997692 20 6 0 5.016032 2.155151 4.838041 21 6 0 4.917613 1.709931 6.157896 22 6 0 3.703148 1.208397 6.626878 23 6 0 2.595050 1.153101 5.778167 24 1 0 1.658859 0.760645 6.168422 25 1 0 3.617181 0.861229 7.653716 26 1 0 5.781666 1.755354 6.816016 27 1 0 5.957995 2.550081 4.465156 28 1 0 4.006016 2.453521 2.974420 29 6 0 -1.395026 0.181414 -0.628212 30 1 0 -2.265717 -0.465559 -0.453122 31 1 0 -1.786797 1.138815 -0.998422 32 1 0 -0.795402 -0.269349 -1.426579 33 1 0 -1.121548 0.813484 1.466435 34 1 0 1.183431 -0.442146 -0.096771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337085 0.000000 3 C 2.567251 1.514658 0.000000 4 H 3.331468 2.112627 1.102932 0.000000 5 C 3.468332 2.511474 1.550032 2.138437 0.000000 6 H 3.783635 2.721370 2.197889 2.492374 1.097807 7 H 4.453437 3.472096 2.202203 2.477523 1.096209 8 H 3.390488 2.817724 2.195578 3.065898 1.095938 9 Si 3.376410 2.950742 1.921434 2.421999 2.886267 10 C 3.759432 3.862168 3.182426 4.043995 3.570185 11 H 4.735338 4.871457 4.118266 4.855566 4.529984 12 H 3.256134 3.733086 3.495396 4.453628 4.006002 13 H 4.130799 4.122240 3.353664 4.273232 3.236372 14 C 3.674757 3.555471 3.131508 3.296605 4.506902 15 H 4.602570 4.598293 4.085685 4.267627 5.338888 16 H 4.132010 3.769103 3.335793 3.134682 4.785365 17 H 3.078689 3.306940 3.363568 3.683676 4.789339 18 C 5.164418 4.459393 3.059725 3.046141 3.510912 19 C 5.877027 5.005437 3.660054 3.199338 4.255472 20 C 7.235316 6.309932 4.912828 4.389237 5.257096 21 C 7.919571 7.053742 5.573152 5.246458 5.616474 22 C 7.425024 6.693381 5.209935 5.162738 5.083990 23 C 6.106760 5.477870 4.047595 4.193766 4.039800 24 H 5.993044 5.536241 4.213725 4.618478 4.032857 25 H 8.204420 7.528086 6.056753 6.103559 5.748112 26 H 8.989964 8.092221 6.606964 6.228363 6.571634 27 H 7.897087 6.913220 5.597337 4.908008 6.020119 28 H 5.566105 4.666050 3.522027 2.854827 4.414243 29 C 1.503077 2.518033 3.960369 4.588621 4.742298 30 H 2.160969 3.238042 4.585333 5.348930 5.096581 31 H 2.161865 3.245342 4.614590 5.170002 5.598491 32 H 2.159454 2.667640 4.181167 4.615761 4.899095 33 H 1.090250 2.102079 2.825314 3.732564 3.691534 34 H 2.078032 1.094533 2.207026 2.382283 2.947376 6 7 8 9 10 6 H 0.000000 7 H 1.771446 0.000000 8 H 1.765775 1.776045 0.000000 9 Si 3.866874 3.031000 3.148916 0.000000 10 C 4.620452 3.758963 3.206345 1.897280 0.000000 11 H 5.609214 4.546299 4.208115 2.503331 1.096735 12 H 4.949147 4.442887 3.511657 2.517093 1.095670 13 H 4.264471 3.333697 2.653410 2.524427 1.096188 14 C 5.321923 4.779048 4.830639 1.894105 3.103917 15 H 6.236682 5.483715 5.580130 2.502753 3.290662 16 H 5.467359 5.004930 5.318677 2.513298 4.064074 17 H 5.519320 5.276307 4.989687 2.509535 3.350059 18 C 4.445594 3.016586 3.994025 1.898858 3.081381 19 C 4.985512 3.720958 4.981278 2.882920 4.395226 20 C 5.910212 4.515133 5.991008 4.197366 5.514523 21 C 6.332658 4.716974 6.188571 4.730689 5.643975 22 C 5.925688 4.185425 5.436044 4.212931 4.704570 23 C 5.003098 3.314504 4.299946 2.904269 3.326594 24 H 5.055049 3.409796 4.007031 3.033253 2.800856 25 H 6.579987 4.809843 5.963008 5.059854 5.232192 26 H 7.223285 5.618006 7.151261 5.817762 6.685598 27 H 6.556028 5.315748 6.846421 5.037110 6.491216 28 H 5.025290 4.095088 5.235649 2.996933 4.759112 29 C 4.820958 5.791139 4.608929 4.853796 5.121281 30 H 5.154208 6.163716 4.741574 5.440406 5.362063 31 H 5.770218 6.598511 5.498477 5.208425 5.475744 32 H 4.746136 5.961075 4.924740 5.393671 5.912844 33 H 4.260326 4.558706 3.419170 3.002340 2.944077 34 H 2.742910 3.897208 3.413062 3.889130 4.931747 11 12 13 14 15 11 H 0.000000 12 H 1.765850 0.000000 13 H 1.769355 1.764769 0.000000 14 C 3.358959 3.279774 4.066847 0.000000 15 H 3.177107 3.519419 4.324673 1.096400 0.000000 16 H 4.344833 4.310291 4.940104 1.096463 1.768334 17 H 3.727340 3.157511 4.332997 1.095206 1.774716 18 C 3.226492 4.044132 3.367237 3.080485 3.297662 19 C 4.522985 5.273750 4.747663 3.483182 3.713345 20 C 5.505385 6.476093 5.741321 4.806514 4.884323 21 C 5.499410 6.698908 5.685455 5.627085 5.586560 22 C 4.501547 5.795631 4.604896 5.398174 5.328100 23 C 3.231999 4.414051 3.289861 4.258660 4.277142 24 H 2.643353 3.884863 2.546857 4.538361 4.526986 25 H 4.932666 6.322602 4.982581 6.320564 6.185113 26 H 6.489624 7.751312 6.681397 6.665934 6.578197 27 H 6.499348 7.407243 6.767053 5.402506 5.493189 28 H 4.994607 5.480215 5.245046 3.134306 3.522257 29 C 6.055792 4.441762 5.472260 4.876315 5.767905 30 H 6.300299 4.579897 5.571360 5.656579 6.478470 31 H 6.289294 4.710597 5.996470 4.834632 5.630687 32 H 6.890285 5.351881 6.204017 5.439193 6.416051 33 H 3.852182 2.264903 3.426677 3.309113 4.063242 34 H 5.941842 4.820894 5.123828 4.382829 5.465556 16 17 18 19 20 16 H 0.000000 17 H 1.765337 0.000000 18 C 3.282746 4.043775 0.000000 19 C 3.227546 4.518561 1.408458 0.000000 20 C 4.502190 5.868155 2.448064 1.395212 0.000000 21 C 5.541208 6.686929 2.832019 2.417258 1.396397 22 C 5.582666 6.390634 2.447173 2.782186 2.412457 23 C 4.610932 5.175241 1.406738 2.402487 2.783720 24 H 5.104626 5.314437 2.163710 3.396322 3.871069 25 H 6.591713 7.278095 3.426792 3.869508 3.399859 26 H 6.527914 7.736989 3.919113 3.403684 2.158337 27 H 4.901619 6.446291 3.428158 2.155056 1.087339 28 H 2.569509 4.101178 2.166761 1.088768 2.140616 29 C 5.244834 4.076173 6.649308 7.289887 8.653162 30 H 6.150661 4.860855 7.248680 8.027111 9.374881 31 H 5.188979 3.879661 7.046606 7.632874 9.020849 32 H 5.617621 4.718189 7.065041 7.556466 8.882365 33 H 4.025235 2.693486 4.880601 5.771186 7.130055 34 H 4.375905 4.131046 5.192260 5.532362 6.766620 21 22 23 24 25 21 C 0.000000 22 C 1.395136 0.000000 23 C 2.418378 1.396872 0.000000 24 H 3.394220 2.142378 1.087554 0.000000 25 H 2.156129 1.087341 2.155835 2.459927 0.000000 26 H 1.087094 2.157585 3.405050 4.290264 2.487206 27 H 2.157224 3.399631 3.871040 4.958404 4.300993 28 H 3.393884 3.870725 3.397486 4.310060 4.958063 29 C 9.393457 8.926501 7.609637 7.473684 9.704365 30 H 10.001927 9.410414 8.066974 7.794275 10.103944 31 H 9.822839 9.396252 8.069878 7.961106 10.204877 32 H 9.699501 9.342315 8.088688 8.047876 10.158781 33 H 7.699667 7.075580 5.702584 5.462795 7.793605 34 H 7.595814 7.367545 6.249189 6.397294 8.227513 26 27 28 29 30 26 H 0.000000 27 H 2.487815 0.000000 28 H 4.289315 2.458016 0.000000 29 C 10.459385 9.253102 6.878421 0.000000 30 H 11.069472 10.045546 7.720344 1.098788 0.000000 31 H 10.896201 9.582493 7.146230 1.098706 1.760890 32 H 10.737672 9.395216 7.059491 1.095502 1.774245 33 H 8.784048 7.882133 5.590675 2.204961 2.574835 34 H 8.588329 7.249900 5.077803 2.705494 3.467587 31 32 33 34 31 H 0.000000 32 H 1.774573 0.000000 33 H 2.573697 3.106192 0.000000 34 H 3.483485 2.390403 3.055021 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2709182 0.3022721 0.2998063 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5659770895 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000033 0.000087 -0.000042 Rot= 1.000000 -0.000019 -0.000009 -0.000018 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938419130 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008310 -0.000019272 0.000004252 2 6 0.000022891 0.000024568 -0.000023636 3 6 -0.000013980 0.000009027 0.000016438 4 1 0.000005789 -0.000020651 -0.000000831 5 6 0.000002466 -0.000006223 -0.000000846 6 1 -0.000001897 0.000001052 0.000005435 7 1 0.000000270 -0.000001710 0.000002607 8 1 -0.000002356 0.000003997 -0.000000627 9 14 -0.000001860 0.000016309 -0.000021978 10 6 0.000001173 0.000009950 0.000012663 11 1 -0.000000810 0.000001118 -0.000002425 12 1 0.000000469 -0.000001284 -0.000004894 13 1 -0.000003068 0.000000448 0.000001459 14 6 -0.000002219 0.000001971 0.000001880 15 1 0.000001639 -0.000003491 -0.000003023 16 1 0.000002113 -0.000005107 -0.000001614 17 1 0.000001891 -0.000000176 -0.000000032 18 6 -0.000010604 -0.000011027 0.000008913 19 6 0.000005892 0.000002771 0.000003806 20 6 -0.000001145 -0.000000284 -0.000001292 21 6 -0.000001052 0.000000373 0.000004340 22 6 0.000004276 0.000004435 0.000001135 23 6 0.000001021 0.000006078 -0.000006546 24 1 -0.000001195 -0.000000628 -0.000000332 25 1 -0.000004905 0.000001162 0.000000516 26 1 -0.000001794 0.000000872 0.000001518 27 1 -0.000000413 -0.000001132 -0.000001393 28 1 0.000002711 -0.000002757 -0.000000662 29 6 0.000017724 0.000003482 0.000002941 30 1 -0.000004659 -0.000001654 0.000000408 31 1 -0.000001845 -0.000003141 -0.000002865 32 1 0.000000260 -0.000003153 0.000000007 33 1 -0.000002217 -0.000003540 0.000001235 34 1 -0.000006254 -0.000002384 0.000003441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024568 RMS 0.000007295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017672 RMS 0.000003338 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 44 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.65D-07 DEPred=-2.35D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.53D-02 DXMaxT set to 7.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00052 0.00086 0.00146 0.00255 0.00276 Eigenvalues --- 0.00412 0.00984 0.01208 0.01979 0.02026 Eigenvalues --- 0.02098 0.02135 0.02166 0.02412 0.02504 Eigenvalues --- 0.02536 0.02645 0.02732 0.02897 0.03013 Eigenvalues --- 0.03256 0.03563 0.03680 0.04199 0.04328 Eigenvalues --- 0.04873 0.05129 0.05303 0.05413 0.05429 Eigenvalues --- 0.07014 0.07142 0.08501 0.08664 0.11585 Eigenvalues --- 0.11950 0.12140 0.12426 0.12697 0.12891 Eigenvalues --- 0.13722 0.14008 0.14197 0.14381 0.14816 Eigenvalues --- 0.14889 0.15143 0.15683 0.15932 0.16013 Eigenvalues --- 0.16021 0.16107 0.16130 0.16617 0.16771 Eigenvalues --- 0.17280 0.18262 0.18901 0.19271 0.19502 Eigenvalues --- 0.19838 0.21275 0.21886 0.22094 0.23444 Eigenvalues --- 0.28149 0.32136 0.32170 0.33414 0.33631 Eigenvalues --- 0.33761 0.33806 0.33925 0.33945 0.33966 Eigenvalues --- 0.34028 0.34096 0.34222 0.34351 0.34413 Eigenvalues --- 0.34706 0.34975 0.35119 0.35128 0.35139 Eigenvalues --- 0.35166 0.35194 0.35792 0.36861 0.41457 Eigenvalues --- 0.41553 0.45498 0.45826 0.46798 0.59921 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.13513007D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27771 -0.35767 0.07996 Iteration 1 RMS(Cart)= 0.00071234 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52672 0.00000 0.00000 0.00000 0.00000 2.52672 R2 2.84040 -0.00001 0.00000 -0.00002 -0.00002 2.84039 R3 2.06027 0.00000 -0.00001 0.00002 0.00001 2.06028 R4 2.86229 0.00000 0.00001 0.00000 0.00001 2.86230 R5 2.06837 -0.00001 0.00000 -0.00001 -0.00002 2.06835 R6 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 R7 2.92914 0.00000 0.00001 -0.00001 0.00000 2.92913 R8 3.63098 0.00000 0.00001 0.00000 0.00001 3.63099 R9 2.07456 0.00000 -0.00001 0.00000 -0.00001 2.07454 R10 2.07153 0.00000 0.00000 0.00001 0.00001 2.07154 R11 2.07102 0.00000 0.00001 -0.00001 0.00000 2.07102 R12 3.58534 0.00001 0.00000 0.00002 0.00002 3.58536 R13 3.57934 -0.00001 0.00000 -0.00003 -0.00003 3.57931 R14 3.58832 0.00000 0.00001 0.00001 0.00002 3.58835 R15 2.07253 0.00000 0.00001 -0.00001 0.00000 2.07252 R16 2.07052 0.00000 0.00000 0.00000 0.00001 2.07052 R17 2.07150 0.00000 0.00000 0.00000 0.00001 2.07150 R18 2.07190 0.00000 0.00000 -0.00001 -0.00001 2.07189 R19 2.07202 0.00000 0.00000 0.00000 0.00000 2.07201 R20 2.06964 0.00000 -0.00001 0.00001 -0.00001 2.06963 R21 2.66160 0.00001 0.00001 0.00001 0.00002 2.66162 R22 2.65835 -0.00001 -0.00001 -0.00001 -0.00002 2.65833 R23 2.63657 0.00000 0.00000 0.00000 -0.00001 2.63656 R24 2.05747 0.00000 0.00000 0.00000 0.00000 2.05748 R25 2.63881 0.00000 0.00001 0.00000 0.00001 2.63881 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63642 0.00000 -0.00001 0.00001 0.00000 2.63642 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63971 0.00000 0.00001 0.00000 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07641 0.00001 0.00001 0.00001 0.00001 2.07642 R33 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R34 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 A1 2.17801 -0.00001 -0.00001 0.00000 -0.00001 2.17801 A2 2.08828 0.00000 0.00001 -0.00001 0.00000 2.08829 A3 2.01686 0.00000 0.00000 0.00001 0.00000 2.01687 A4 2.23876 0.00000 -0.00004 -0.00002 -0.00006 2.23869 A5 2.04342 0.00000 0.00001 0.00000 0.00000 2.04342 A6 1.99966 0.00001 0.00004 0.00002 0.00006 1.99971 A7 1.85990 0.00000 0.00002 -0.00002 0.00000 1.85990 A8 1.92094 0.00000 -0.00001 0.00002 0.00001 1.92095 A9 2.05719 0.00000 0.00005 -0.00004 0.00001 2.05720 A10 1.85352 0.00000 0.00000 0.00002 0.00001 1.85353 A11 1.79872 0.00000 -0.00003 -0.00002 -0.00005 1.79867 A12 1.95561 0.00000 -0.00003 0.00004 0.00001 1.95562 A13 1.93836 0.00000 0.00001 0.00000 0.00001 1.93837 A14 1.94602 0.00000 0.00000 0.00002 0.00002 1.94604 A15 1.93711 -0.00001 -0.00003 -0.00002 -0.00005 1.93706 A16 1.87946 0.00000 0.00001 -0.00001 0.00000 1.87946 A17 1.87106 0.00000 0.00001 0.00000 0.00001 1.87106 A18 1.88894 0.00000 0.00000 0.00001 0.00001 1.88895 A19 1.97035 0.00001 -0.00004 0.00007 0.00003 1.97038 A20 1.92532 0.00000 0.00008 0.00001 0.00009 1.92541 A21 1.85761 0.00000 -0.00002 -0.00004 -0.00006 1.85755 A22 1.91820 0.00000 0.00006 -0.00008 -0.00002 1.91819 A23 1.89416 0.00000 -0.00002 -0.00003 -0.00005 1.89411 A24 1.89568 0.00000 -0.00007 0.00008 0.00000 1.89569 A25 1.93032 0.00000 0.00004 -0.00003 0.00000 1.93032 A26 1.94910 0.00000 0.00000 -0.00002 -0.00002 1.94908 A27 1.95820 0.00000 -0.00004 0.00004 0.00000 1.95821 A28 1.87283 0.00000 0.00003 0.00001 0.00005 1.87288 A29 1.87759 0.00000 -0.00002 0.00002 0.00000 1.87759 A30 1.87185 0.00000 -0.00001 -0.00002 -0.00003 1.87181 A31 1.93361 0.00000 -0.00005 0.00000 -0.00005 1.93356 A32 1.94720 0.00000 -0.00004 0.00002 -0.00002 1.94718 A33 1.94348 0.00000 0.00008 -0.00005 0.00003 1.94350 A34 1.87609 0.00000 0.00000 0.00004 0.00004 1.87613 A35 1.88755 0.00000 0.00000 0.00000 0.00001 1.88756 A36 1.87296 0.00000 0.00001 -0.00001 0.00000 1.87296 A37 2.10465 0.00000 -0.00002 0.00002 -0.00001 2.10464 A38 2.13354 0.00000 0.00003 -0.00001 0.00002 2.13356 A39 2.04495 0.00000 -0.00001 -0.00001 -0.00002 2.04493 A40 2.12330 0.00000 0.00000 0.00001 0.00001 2.12331 A41 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A42 2.06842 0.00000 0.00000 -0.00001 -0.00001 2.06840 A43 2.09390 0.00000 0.00001 -0.00001 0.00000 2.09390 A44 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09373 A45 2.09555 0.00000 0.00000 0.00001 0.00001 2.09556 A46 2.08714 0.00000 -0.00001 -0.00001 -0.00001 2.08712 A47 2.09771 0.00000 0.00001 0.00000 0.00001 2.09772 A48 2.09834 0.00000 0.00000 0.00001 0.00001 2.09834 A49 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A50 2.09561 0.00000 0.00000 0.00002 0.00002 2.09563 A51 2.09257 0.00000 0.00000 -0.00002 -0.00003 2.09254 A52 2.12208 0.00000 0.00001 0.00000 0.00001 2.12209 A53 2.09065 0.00000 -0.00001 0.00000 -0.00001 2.09064 A54 2.07046 0.00000 0.00000 -0.00001 -0.00001 2.07045 A55 1.94364 0.00000 -0.00001 -0.00001 -0.00002 1.94363 A56 1.94499 0.00000 0.00001 0.00003 0.00003 1.94502 A57 1.94503 0.00000 0.00001 0.00000 0.00001 1.94504 A58 1.85899 0.00000 -0.00001 -0.00002 -0.00003 1.85895 A59 1.88345 0.00000 -0.00001 0.00001 0.00000 1.88344 A60 1.88406 0.00000 0.00001 -0.00001 0.00001 1.88406 D1 -3.09040 0.00000 0.00002 -0.00002 0.00000 -3.09040 D2 -0.00821 -0.00001 0.00003 -0.00006 -0.00003 -0.00824 D3 0.04337 0.00000 -0.00002 -0.00002 -0.00004 0.04333 D4 3.12557 -0.00001 -0.00002 -0.00006 -0.00008 3.12549 D5 2.09414 0.00000 0.00003 0.00008 0.00011 2.09425 D6 -2.11591 0.00000 0.00001 0.00007 0.00008 -2.11583 D7 -0.01003 0.00000 0.00005 0.00007 0.00012 -0.00991 D8 -1.03992 0.00000 0.00007 0.00008 0.00015 -1.03977 D9 1.03321 0.00000 0.00005 0.00007 0.00012 1.03333 D10 3.13909 0.00000 0.00009 0.00008 0.00016 3.13925 D11 -2.53073 -0.00002 0.00000 0.00000 0.00000 -2.53073 D12 1.74990 -0.00001 0.00000 -0.00002 -0.00002 1.74988 D13 -0.52213 -0.00001 0.00000 -0.00006 -0.00006 -0.52219 D14 0.66902 -0.00001 0.00000 0.00004 0.00004 0.66906 D15 -1.33355 0.00000 -0.00001 0.00003 0.00002 -1.33353 D16 2.67761 0.00000 0.00000 -0.00002 -0.00002 2.67759 D17 0.93132 0.00000 -0.00011 0.00018 0.00007 0.93139 D18 3.02750 0.00000 -0.00008 0.00017 0.00009 3.02759 D19 -1.14833 0.00000 -0.00010 0.00019 0.00009 -1.14824 D20 -1.07529 0.00000 -0.00013 0.00019 0.00006 -1.07523 D21 1.02089 0.00000 -0.00010 0.00018 0.00008 1.02097 D22 3.12824 0.00000 -0.00012 0.00020 0.00008 3.12832 D23 -3.02673 0.00000 -0.00007 0.00018 0.00010 -3.02663 D24 -0.93056 0.00000 -0.00005 0.00017 0.00013 -0.93043 D25 1.17680 0.00000 -0.00007 0.00019 0.00012 1.17692 D26 1.29568 0.00000 0.00027 0.00034 0.00061 1.29628 D27 -0.85795 0.00000 0.00015 0.00039 0.00054 -0.85740 D28 -2.91130 0.00000 0.00020 0.00032 0.00052 -2.91077 D29 -2.94579 0.00000 0.00030 0.00028 0.00058 -2.94521 D30 1.18378 0.00000 0.00018 0.00033 0.00051 1.18429 D31 -0.86958 0.00000 0.00023 0.00026 0.00049 -0.86908 D32 -0.96028 0.00000 0.00026 0.00031 0.00057 -0.95971 D33 -3.11391 0.00000 0.00015 0.00035 0.00051 -3.11340 D34 1.11593 0.00000 0.00020 0.00028 0.00049 1.11641 D35 2.98242 0.00000 0.00115 0.00031 0.00146 2.98387 D36 -1.21634 0.00000 0.00122 0.00029 0.00151 -1.21483 D37 0.88592 0.00000 0.00118 0.00028 0.00145 0.88738 D38 -1.14321 0.00000 0.00127 0.00031 0.00158 -1.14163 D39 0.94122 0.00000 0.00134 0.00029 0.00163 0.94285 D40 3.04348 0.00000 0.00130 0.00028 0.00158 3.04506 D41 0.92754 0.00000 0.00121 0.00033 0.00154 0.92909 D42 3.01198 0.00000 0.00128 0.00031 0.00159 3.01357 D43 -1.16895 0.00000 0.00124 0.00030 0.00154 -1.16741 D44 -3.10238 0.00000 0.00045 0.00047 0.00092 -3.10146 D45 -1.01289 0.00000 0.00039 0.00053 0.00092 -1.01197 D46 1.07931 0.00000 0.00043 0.00050 0.00092 1.08023 D47 0.99717 0.00000 0.00040 0.00043 0.00083 0.99800 D48 3.08666 0.00000 0.00034 0.00049 0.00083 3.08749 D49 -1.10433 0.00000 0.00038 0.00046 0.00084 -1.10349 D50 -1.07265 0.00000 0.00043 0.00047 0.00090 -1.07175 D51 1.01684 0.00000 0.00037 0.00053 0.00090 1.01774 D52 3.10904 0.00000 0.00041 0.00050 0.00090 3.10994 D53 1.24021 0.00000 -0.00029 0.00041 0.00012 1.24033 D54 -1.88996 0.00000 -0.00038 0.00043 0.00005 -1.88991 D55 -2.91759 0.00000 -0.00036 0.00046 0.00009 -2.91750 D56 0.23542 0.00000 -0.00045 0.00047 0.00003 0.23545 D57 -0.83267 0.00000 -0.00034 0.00039 0.00005 -0.83263 D58 2.32034 0.00000 -0.00042 0.00040 -0.00002 2.32032 D59 -3.12902 0.00000 -0.00008 0.00001 -0.00007 -3.12910 D60 0.01678 0.00000 -0.00009 -0.00003 -0.00011 0.01667 D61 0.00171 0.00000 0.00000 0.00000 -0.00001 0.00171 D62 -3.13567 0.00000 -0.00001 -0.00004 -0.00005 -3.13571 D63 3.12873 0.00000 0.00009 0.00000 0.00009 3.12881 D64 -0.01522 0.00000 0.00010 0.00001 0.00011 -0.01511 D65 -0.00182 0.00000 0.00001 0.00001 0.00002 -0.00180 D66 3.13742 0.00000 0.00002 0.00002 0.00004 3.13746 D67 -0.00056 0.00000 -0.00001 0.00000 -0.00002 -0.00057 D68 -3.13974 0.00000 -0.00001 -0.00001 -0.00002 -3.13976 D69 3.13688 0.00000 -0.00001 0.00003 0.00002 3.13690 D70 -0.00231 0.00000 -0.00001 0.00003 0.00002 -0.00229 D71 -0.00057 0.00000 0.00002 0.00001 0.00003 -0.00054 D72 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D73 3.13862 0.00000 0.00002 0.00001 0.00003 3.13865 D74 -0.00139 0.00000 0.00001 0.00001 0.00002 -0.00137 D75 0.00047 0.00000 -0.00001 0.00000 -0.00002 0.00045 D76 -3.13969 0.00000 -0.00002 -0.00001 -0.00003 -3.13973 D77 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D78 0.00031 0.00000 -0.00001 -0.00001 -0.00002 0.00029 D79 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00076 D80 -3.13850 0.00000 -0.00001 -0.00002 -0.00003 -3.13853 D81 3.14093 0.00000 0.00001 0.00000 0.00001 3.14094 D82 0.00166 0.00000 0.00000 -0.00001 -0.00001 0.00165 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003601 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-1.321772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588604 0.366392 0.626600 2 6 0 0.694389 0.017396 0.767753 3 6 0 1.560971 0.110185 2.006556 4 1 0 2.578265 0.359164 1.660743 5 6 0 1.663748 -1.277850 2.688754 6 1 0 1.996951 -2.043819 1.976410 7 1 0 2.376840 -1.264558 3.521223 8 1 0 0.689899 -1.597617 3.076625 9 14 0 1.177333 1.507466 3.268441 10 6 0 -0.382025 1.167740 4.294454 11 1 0 -0.477584 1.900075 5.105242 12 1 0 -1.290104 1.235674 3.685131 13 1 0 -0.369507 0.170322 4.749028 14 6 0 1.013525 3.171112 2.377923 15 1 0 0.834900 3.980589 3.095503 16 1 0 1.923497 3.420587 1.819405 17 1 0 0.184511 3.160480 1.662318 18 6 0 2.666142 1.593195 4.443945 19 6 0 3.903760 2.095981 3.997526 20 6 0 5.016018 2.155419 4.837739 21 6 0 4.917813 1.710246 6.157629 22 6 0 3.703474 1.208547 6.626753 23 6 0 2.595287 1.153056 5.778163 24 1 0 1.659209 0.760443 6.168530 25 1 0 3.617651 0.861378 7.653602 26 1 0 5.781932 1.755819 6.815652 27 1 0 5.957882 2.550453 4.464712 28 1 0 4.005766 2.453556 2.974221 29 6 0 -1.394440 0.181954 -0.628719 30 1 0 -2.265389 -0.464742 -0.453838 31 1 0 -1.785844 1.139461 -0.999045 32 1 0 -0.794764 -0.269012 -1.426931 33 1 0 -1.121346 0.813802 1.466045 34 1 0 1.183719 -0.442267 -0.096681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337084 0.000000 3 C 2.567216 1.514664 0.000000 4 H 3.331451 2.112634 1.102935 0.000000 5 C 3.468300 2.511487 1.550031 2.138448 0.000000 6 H 3.783676 2.721420 2.197890 2.492368 1.097801 7 H 4.453392 3.472124 2.202221 2.477586 1.096212 8 H 3.390358 2.817654 2.195541 3.065883 1.095937 9 Si 3.376375 2.950760 1.921438 2.421962 2.886281 10 C 3.760052 3.862587 3.182472 4.043951 3.569925 11 H 4.735266 4.871530 4.118405 4.855635 4.530333 12 H 3.256127 3.732761 3.494705 4.453167 4.004474 13 H 4.132900 4.123810 3.354327 4.273467 3.236674 14 C 3.674290 3.555336 3.131594 3.296939 4.506957 15 H 4.602637 4.598376 4.085708 4.267619 5.338877 16 H 4.130563 3.768075 3.335448 3.134678 4.785243 17 H 3.078530 3.307445 3.364140 3.684756 4.789622 18 C 5.164353 4.459298 3.059670 3.045779 3.511180 19 C 5.876731 5.005198 3.660056 3.199067 4.255968 20 C 7.235061 6.309707 4.912833 4.388905 5.257678 21 C 7.919524 7.053638 5.573148 5.246036 5.617004 22 C 7.425160 6.693378 5.209888 5.162248 5.084337 23 C 6.106932 5.477896 4.047519 4.193293 4.039989 24 H 5.993408 5.536370 4.213610 4.617991 4.032803 25 H 8.204655 7.528126 6.056678 6.103024 5.748368 26 H 8.989917 8.092113 6.606968 6.227939 6.572204 27 H 7.896690 6.912904 5.597345 4.907730 6.020757 28 H 5.565593 4.665683 3.522043 2.854727 4.414740 29 C 1.503068 2.518019 3.960339 4.588618 4.742275 30 H 2.160957 3.238059 4.585314 5.348948 5.096582 31 H 2.161883 3.245329 4.614566 5.169988 5.598477 32 H 2.159451 2.667629 4.181162 4.615805 4.899072 33 H 1.090256 2.102086 2.825252 3.732522 3.691446 34 H 2.078027 1.094523 2.207064 2.382349 2.947419 6 7 8 9 10 6 H 0.000000 7 H 1.771443 0.000000 8 H 1.765773 1.776053 0.000000 9 Si 3.866878 3.030979 3.148956 0.000000 10 C 4.620277 3.758363 3.206139 1.897291 0.000000 11 H 5.609564 4.546620 4.208581 2.503343 1.096733 12 H 4.947680 4.441228 3.509734 2.517091 1.095673 13 H 4.264968 3.332987 2.654220 2.524441 1.096191 14 C 5.322015 4.779218 4.830496 1.894089 3.103893 15 H 6.236684 5.483647 5.580122 2.502700 3.290974 16 H 5.467155 5.005227 5.318340 2.513265 4.064064 17 H 5.519811 5.276627 4.989505 2.509538 3.349644 18 C 4.445719 3.016929 3.994543 1.898871 3.081343 19 C 4.985858 3.721770 4.981930 2.882936 4.395196 20 C 5.910632 4.516052 5.991837 4.197385 5.514484 21 C 6.333011 4.717694 6.189491 4.730720 5.643936 22 C 5.925858 4.185753 5.436874 4.212956 4.704528 23 C 5.003133 3.314567 4.300583 2.904291 3.326559 24 H 5.054881 3.409378 4.007479 3.033276 2.800837 25 H 6.580072 4.809966 5.963816 5.059863 5.232125 26 H 7.223683 5.618772 7.152248 5.817793 6.685554 27 H 6.556520 5.316799 6.847256 5.037116 6.491171 28 H 5.025669 4.095972 5.236169 2.996946 4.759101 29 C 4.821027 5.791111 4.608787 4.853747 5.121952 30 H 5.154331 6.163692 4.741444 5.440340 5.362680 31 H 5.770281 6.598490 5.498361 5.208386 5.476554 32 H 4.746193 5.961075 4.924574 5.393659 5.913447 33 H 4.260310 4.558578 3.418993 3.002287 2.944786 34 H 2.742995 3.897298 3.412999 3.889158 4.932114 11 12 13 14 15 11 H 0.000000 12 H 1.765880 0.000000 13 H 1.769354 1.764752 0.000000 14 C 3.358155 3.280460 4.066897 0.000000 15 H 3.176508 3.521060 4.324682 1.096395 0.000000 16 H 4.344406 4.310686 4.940119 1.096462 1.768352 17 H 3.725683 3.157711 4.333100 1.095203 1.774713 18 C 3.227150 4.044194 3.366423 3.080488 3.297179 19 C 4.523449 5.273893 4.746970 3.483170 3.712586 20 C 5.506035 6.476235 5.740415 4.806482 4.883480 21 C 5.500351 6.699008 5.684301 5.627056 5.585807 22 C 4.502716 5.795662 4.603579 5.398151 5.327537 23 C 3.233171 4.414055 3.288600 4.258656 4.276747 24 H 2.644849 3.884787 2.545372 4.538384 4.526844 25 H 4.933962 6.322572 4.981118 6.320532 6.184613 26 H 6.490597 7.751414 6.680190 6.665898 6.577403 27 H 6.499884 7.407409 6.766219 5.402460 5.492264 28 H 4.994799 5.480408 5.244627 3.134320 3.521495 29 C 6.055648 4.441904 5.474558 4.875783 5.767965 30 H 6.300156 4.579700 5.573821 5.655933 6.478471 31 H 6.289069 4.711318 5.998798 4.834045 5.630776 32 H 6.890198 5.351880 6.206152 5.438867 6.416177 33 H 3.852035 2.265126 3.428892 3.308490 4.063321 34 H 5.941927 4.820518 5.125297 4.382823 5.465654 16 17 18 19 20 16 H 0.000000 17 H 1.765334 0.000000 18 C 3.283153 4.043801 0.000000 19 C 3.228039 4.518758 1.408468 0.000000 20 C 4.502741 5.868297 2.448079 1.395209 0.000000 21 C 5.541785 6.686938 2.832037 2.417258 1.396400 22 C 5.583192 6.390521 2.447174 2.782173 2.412449 23 C 4.611373 5.175111 1.406727 2.402473 2.783715 24 H 5.105008 5.314213 2.163696 3.396311 3.871063 25 H 6.592235 7.277898 3.426780 3.869495 3.399862 26 H 6.528511 7.736992 3.919131 3.403685 2.158343 27 H 4.902147 6.446500 3.428167 2.155047 1.087340 28 H 2.569940 4.101563 2.166772 1.088769 2.140606 29 C 5.243163 4.075972 6.649199 7.289483 8.652786 30 H 6.148998 4.860283 7.248681 8.026851 9.374696 31 H 5.187139 3.879390 7.046431 7.632316 9.020286 32 H 5.616118 4.718459 7.064904 7.556061 8.881957 33 H 4.023837 2.692709 4.880615 5.770968 7.129901 34 H 4.374964 4.131862 5.192107 5.532076 6.766314 21 22 23 24 25 21 C 0.000000 22 C 1.395134 0.000000 23 C 2.418384 1.396876 0.000000 24 H 3.394222 2.142378 1.087554 0.000000 25 H 2.156139 1.087341 2.155823 2.459902 0.000000 26 H 1.087094 2.157586 3.405057 4.290266 2.487227 27 H 2.157234 3.399630 3.871035 4.958399 4.301008 28 H 3.393880 3.870712 3.397475 4.310055 4.958051 29 C 9.393334 8.926617 7.609803 7.474090 9.704613 30 H 10.002022 9.410738 8.067297 7.794826 10.104421 31 H 9.822565 9.396285 8.070009 7.961544 10.205066 32 H 9.699307 9.342331 8.088764 8.048155 10.158901 33 H 7.699741 7.075847 5.702878 5.463305 7.793985 34 H 7.595602 7.367423 6.249110 6.397303 8.227418 26 27 28 29 30 26 H 0.000000 27 H 2.487834 0.000000 28 H 4.289312 2.457989 0.000000 29 C 10.459256 9.252539 6.877760 0.000000 30 H 11.069587 10.045184 7.719808 1.098796 0.000000 31 H 10.895899 9.581693 7.145379 1.098707 1.760875 32 H 10.737460 9.394631 7.058868 1.095501 1.774248 33 H 8.784130 7.881842 5.590229 2.204960 2.574774 34 H 8.588102 7.249505 5.077419 2.705480 3.467623 31 32 33 34 31 H 0.000000 32 H 1.774576 0.000000 33 H 2.573768 3.106196 0.000000 34 H 3.483451 2.390393 3.055020 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2708299 0.3022702 0.2998127 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.5639947708 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000002 0.000016 -0.000011 Rot= 1.000000 -0.000008 -0.000005 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938419146 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008488 -0.000020623 0.000003943 2 6 0.000015202 0.000026776 -0.000008524 3 6 -0.000010047 0.000012003 0.000006885 4 1 0.000005023 -0.000022370 -0.000000871 5 6 -0.000002536 -0.000001407 0.000001973 6 1 -0.000000218 -0.000000932 0.000002761 7 1 -0.000000078 -0.000000522 0.000001935 8 1 -0.000001177 0.000001524 0.000001666 9 14 0.000000419 0.000003692 -0.000005266 10 6 0.000000392 0.000005878 0.000002852 11 1 -0.000000221 0.000001697 -0.000002179 12 1 -0.000000304 0.000000645 -0.000002019 13 1 -0.000001992 0.000000725 -0.000000386 14 6 0.000000051 -0.000000845 -0.000000753 15 1 0.000001493 -0.000000239 -0.000002649 16 1 0.000001995 -0.000001699 -0.000001858 17 1 0.000002435 0.000000612 -0.000001576 18 6 -0.000003159 -0.000001164 0.000000102 19 6 0.000001126 -0.000000466 0.000001362 20 6 -0.000000793 -0.000000221 -0.000000443 21 6 -0.000001986 -0.000000091 0.000002953 22 6 0.000001676 0.000002387 0.000001115 23 6 -0.000000954 0.000002677 -0.000001186 24 1 -0.000001024 0.000001735 0.000000555 25 1 -0.000002835 0.000002256 0.000000956 26 1 -0.000001593 0.000000778 0.000001517 27 1 -0.000000447 -0.000001038 0.000000098 28 1 0.000001071 -0.000001335 -0.000000180 29 6 0.000005546 -0.000001578 0.000001679 30 1 -0.000000362 -0.000000826 -0.000000839 31 1 0.000001059 -0.000001433 -0.000001905 32 1 0.000000916 -0.000002353 -0.000000389 33 1 0.000000407 -0.000001702 -0.000001773 34 1 -0.000000594 -0.000002542 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026776 RMS 0.000005101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017983 RMS 0.000002306 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 44 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.58D-08 DEPred=-1.32D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.60D-03 DXMaxT set to 7.01D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00055 0.00082 0.00147 0.00254 0.00278 Eigenvalues --- 0.00414 0.00976 0.01204 0.01979 0.02017 Eigenvalues --- 0.02098 0.02135 0.02165 0.02411 0.02501 Eigenvalues --- 0.02535 0.02643 0.02730 0.02828 0.02954 Eigenvalues --- 0.03240 0.03535 0.03666 0.04199 0.04326 Eigenvalues --- 0.04838 0.05123 0.05304 0.05354 0.05431 Eigenvalues --- 0.07009 0.07136 0.08297 0.08669 0.11575 Eigenvalues --- 0.11954 0.12129 0.12425 0.12692 0.12894 Eigenvalues --- 0.13719 0.14005 0.14164 0.14253 0.14706 Eigenvalues --- 0.14822 0.15139 0.15681 0.15826 0.16009 Eigenvalues --- 0.16022 0.16105 0.16130 0.16604 0.16780 Eigenvalues --- 0.17154 0.18285 0.18881 0.19248 0.19501 Eigenvalues --- 0.19796 0.21313 0.21890 0.22083 0.23319 Eigenvalues --- 0.28156 0.32018 0.32151 0.33393 0.33620 Eigenvalues --- 0.33745 0.33798 0.33921 0.33945 0.33961 Eigenvalues --- 0.34019 0.34099 0.34217 0.34353 0.34412 Eigenvalues --- 0.34688 0.34979 0.35117 0.35130 0.35138 Eigenvalues --- 0.35167 0.35196 0.35639 0.36891 0.41456 Eigenvalues --- 0.41561 0.45538 0.45833 0.46799 0.59944 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.20912253D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03423 0.01673 -0.08595 0.03499 Iteration 1 RMS(Cart)= 0.00007881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52672 0.00000 0.00000 0.00000 0.00000 2.52673 R2 2.84039 0.00000 0.00000 -0.00001 -0.00001 2.84038 R3 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R4 2.86230 0.00000 0.00000 -0.00001 0.00000 2.86230 R5 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R6 2.08424 0.00000 0.00000 0.00000 0.00000 2.08425 R7 2.92913 0.00000 0.00000 0.00000 0.00000 2.92913 R8 3.63099 0.00000 0.00000 0.00000 0.00000 3.63100 R9 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 R10 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R11 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R12 3.58536 0.00000 0.00000 0.00000 0.00001 3.58537 R13 3.57931 0.00000 -0.00001 0.00000 -0.00001 3.57930 R14 3.58835 0.00000 0.00000 0.00000 0.00000 3.58835 R15 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 R16 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 R17 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R18 2.07189 0.00000 0.00000 0.00000 0.00000 2.07188 R19 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 R20 2.06963 0.00000 0.00000 0.00000 0.00000 2.06963 R21 2.66162 0.00000 0.00000 0.00000 0.00000 2.66162 R22 2.65833 0.00000 0.00000 0.00000 0.00000 2.65832 R23 2.63656 0.00000 0.00000 0.00000 0.00000 2.63656 R24 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R25 2.63881 0.00000 0.00000 0.00000 0.00000 2.63882 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63642 0.00000 0.00000 0.00000 -0.00001 2.63642 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63971 0.00000 0.00000 0.00000 0.00000 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07642 0.00000 0.00000 0.00000 0.00000 2.07643 R33 2.07625 0.00000 0.00000 0.00000 0.00000 2.07626 R34 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 A1 2.17801 0.00000 -0.00001 0.00000 -0.00001 2.17800 A2 2.08829 0.00000 0.00001 0.00000 0.00000 2.08829 A3 2.01687 0.00000 0.00000 0.00000 0.00000 2.01687 A4 2.23869 0.00000 -0.00001 0.00001 0.00000 2.23869 A5 2.04342 0.00000 0.00000 -0.00001 -0.00001 2.04341 A6 1.99971 0.00000 0.00001 0.00000 0.00001 1.99972 A7 1.85990 0.00000 0.00000 0.00000 -0.00001 1.85990 A8 1.92095 0.00000 -0.00001 0.00002 0.00001 1.92096 A9 2.05720 0.00000 0.00002 -0.00001 0.00001 2.05720 A10 1.85353 -0.00001 0.00001 0.00001 0.00001 1.85355 A11 1.79867 0.00000 -0.00003 0.00000 -0.00004 1.79864 A12 1.95562 0.00000 0.00001 0.00000 0.00001 1.95563 A13 1.93837 0.00000 0.00000 0.00000 0.00000 1.93837 A14 1.94604 0.00000 0.00000 0.00000 0.00000 1.94604 A15 1.93706 0.00000 -0.00002 0.00001 -0.00001 1.93705 A16 1.87946 0.00000 0.00000 -0.00001 0.00000 1.87945 A17 1.87106 0.00000 0.00000 0.00000 0.00001 1.87107 A18 1.88895 0.00000 0.00000 0.00000 0.00000 1.88895 A19 1.97038 0.00000 0.00001 0.00001 0.00002 1.97041 A20 1.92541 0.00000 0.00001 0.00001 0.00002 1.92543 A21 1.85755 0.00000 -0.00001 -0.00002 -0.00002 1.85753 A22 1.91819 0.00000 0.00001 -0.00001 0.00000 1.91819 A23 1.89411 0.00000 -0.00002 0.00000 -0.00002 1.89409 A24 1.89569 0.00000 0.00000 0.00000 0.00000 1.89568 A25 1.93032 0.00000 0.00001 0.00000 0.00000 1.93033 A26 1.94908 0.00000 0.00000 -0.00001 0.00000 1.94908 A27 1.95821 0.00000 -0.00001 0.00001 0.00000 1.95821 A28 1.87288 0.00000 0.00001 0.00000 0.00001 1.87289 A29 1.87759 0.00000 0.00000 0.00001 0.00000 1.87759 A30 1.87181 0.00000 0.00000 -0.00001 -0.00001 1.87180 A31 1.93356 0.00000 -0.00001 -0.00001 -0.00002 1.93354 A32 1.94718 0.00000 0.00000 -0.00001 -0.00001 1.94718 A33 1.94350 0.00000 0.00000 0.00002 0.00002 1.94352 A34 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A35 1.88756 0.00000 0.00000 0.00000 0.00000 1.88755 A36 1.87296 0.00000 0.00000 0.00000 0.00000 1.87296 A37 2.10464 0.00000 0.00000 0.00000 0.00000 2.10464 A38 2.13356 0.00000 0.00000 0.00001 0.00001 2.13357 A39 2.04493 0.00000 0.00000 0.00000 -0.00001 2.04492 A40 2.12331 0.00000 0.00000 0.00000 0.00000 2.12332 A41 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A42 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A43 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A44 2.09373 0.00000 0.00000 0.00000 -0.00001 2.09372 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 -0.00001 2.08712 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09834 0.00000 0.00000 0.00000 0.00000 2.09835 A49 2.09501 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A51 2.09254 0.00000 0.00000 -0.00001 -0.00001 2.09253 A52 2.12209 0.00000 0.00000 0.00000 0.00001 2.12210 A53 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A54 2.07045 0.00000 0.00000 -0.00001 -0.00001 2.07044 A55 1.94363 0.00000 0.00000 0.00001 0.00000 1.94363 A56 1.94502 0.00000 0.00000 0.00000 0.00000 1.94503 A57 1.94504 0.00000 0.00000 0.00000 0.00001 1.94504 A58 1.85895 0.00000 -0.00001 -0.00001 -0.00001 1.85894 A59 1.88344 0.00000 0.00000 0.00000 0.00000 1.88344 A60 1.88406 0.00000 0.00000 -0.00001 0.00000 1.88406 D1 -3.09040 0.00000 0.00000 -0.00002 -0.00001 -3.09041 D2 -0.00824 -0.00001 0.00001 -0.00001 0.00000 -0.00824 D3 0.04333 0.00000 -0.00003 -0.00001 -0.00004 0.04329 D4 3.12549 -0.00001 -0.00002 0.00000 -0.00003 3.12546 D5 2.09425 0.00000 0.00002 0.00000 0.00002 2.09428 D6 -2.11583 0.00000 0.00002 0.00000 0.00001 -2.11582 D7 -0.00991 0.00000 0.00003 -0.00001 0.00002 -0.00989 D8 -1.03977 0.00000 0.00006 -0.00001 0.00005 -1.03972 D9 1.03333 0.00000 0.00005 -0.00001 0.00004 1.03337 D10 3.13925 0.00000 0.00006 -0.00002 0.00004 3.13930 D11 -2.53073 -0.00002 0.00000 0.00000 0.00000 -2.53073 D12 1.74988 -0.00001 -0.00001 -0.00001 -0.00002 1.74986 D13 -0.52219 -0.00001 -0.00003 -0.00002 -0.00005 -0.52224 D14 0.66906 -0.00001 -0.00001 0.00000 -0.00001 0.66904 D15 -1.33353 0.00000 -0.00002 -0.00002 -0.00003 -1.33356 D16 2.67759 0.00000 -0.00004 -0.00002 -0.00006 2.67753 D17 0.93139 0.00000 -0.00005 -0.00001 -0.00006 0.93134 D18 3.02759 0.00000 -0.00005 -0.00002 -0.00007 3.02753 D19 -1.14824 0.00000 -0.00005 -0.00001 -0.00006 -1.14830 D20 -1.07523 0.00000 -0.00005 -0.00001 -0.00006 -1.07529 D21 1.02097 0.00000 -0.00005 -0.00002 -0.00007 1.02090 D22 3.12832 0.00000 -0.00005 -0.00002 -0.00007 3.12825 D23 -3.02663 0.00000 -0.00002 -0.00001 -0.00003 -3.02666 D24 -0.93043 0.00000 -0.00002 -0.00002 -0.00004 -0.93047 D25 1.17692 0.00000 -0.00002 -0.00002 -0.00004 1.17688 D26 1.29628 0.00000 0.00004 -0.00004 0.00000 1.29629 D27 -0.85740 0.00000 0.00002 -0.00005 -0.00003 -0.85744 D28 -2.91077 0.00000 0.00002 -0.00004 -0.00002 -2.91080 D29 -2.94521 0.00000 0.00003 -0.00006 -0.00003 -2.94524 D30 1.18429 0.00000 0.00000 -0.00007 -0.00006 1.18422 D31 -0.86908 0.00000 0.00000 -0.00006 -0.00005 -0.86914 D32 -0.95971 0.00000 0.00003 -0.00005 -0.00003 -0.95974 D33 -3.11340 0.00000 0.00000 -0.00006 -0.00006 -3.11346 D34 1.11641 0.00000 0.00000 -0.00006 -0.00005 1.11636 D35 2.98387 0.00000 0.00004 -0.00004 -0.00001 2.98387 D36 -1.21483 0.00000 0.00005 -0.00005 0.00001 -1.21483 D37 0.88738 0.00000 0.00004 -0.00005 -0.00001 0.88736 D38 -1.14163 0.00000 0.00006 -0.00002 0.00004 -1.14159 D39 0.94285 0.00000 0.00008 -0.00003 0.00005 0.94290 D40 3.04506 0.00000 0.00007 -0.00003 0.00003 3.04509 D41 0.92909 0.00000 0.00005 -0.00003 0.00002 0.92911 D42 3.01357 0.00000 0.00007 -0.00003 0.00003 3.01360 D43 -1.16741 0.00000 0.00006 -0.00004 0.00002 -1.16739 D44 -3.10146 0.00000 0.00006 0.00010 0.00016 -3.10130 D45 -1.01197 0.00000 0.00005 0.00010 0.00015 -1.01182 D46 1.08023 0.00000 0.00006 0.00010 0.00016 1.08039 D47 0.99800 0.00000 0.00003 0.00009 0.00012 0.99811 D48 3.08749 0.00000 0.00003 0.00008 0.00011 3.08760 D49 -1.10349 0.00000 0.00003 0.00008 0.00012 -1.10338 D50 -1.07175 0.00000 0.00005 0.00009 0.00014 -1.07161 D51 1.01774 0.00000 0.00005 0.00008 0.00013 1.01787 D52 3.10994 0.00000 0.00005 0.00009 0.00014 3.11008 D53 1.24033 0.00000 0.00004 0.00003 0.00007 1.24040 D54 -1.88991 0.00000 0.00003 0.00004 0.00007 -1.88984 D55 -2.91750 0.00000 0.00004 0.00004 0.00007 -2.91743 D56 0.23545 0.00000 0.00003 0.00005 0.00007 0.23552 D57 -0.83263 0.00000 0.00004 0.00002 0.00006 -0.83257 D58 2.32032 0.00000 0.00002 0.00004 0.00006 2.32038 D59 -3.12910 0.00000 -0.00001 0.00001 0.00000 -3.12910 D60 0.01667 0.00000 -0.00001 0.00001 -0.00001 0.01666 D61 0.00171 0.00000 0.00000 0.00000 0.00000 0.00170 D62 -3.13571 0.00000 0.00000 -0.00001 -0.00001 -3.13572 D63 3.12881 0.00000 0.00001 -0.00001 0.00000 3.12882 D64 -0.01511 0.00000 0.00002 -0.00001 0.00001 -0.01510 D65 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D66 3.13746 0.00000 0.00001 0.00000 0.00001 3.13748 D67 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D68 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D69 3.13690 0.00000 0.00000 0.00001 0.00000 3.13690 D70 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D71 -0.00054 0.00000 0.00001 0.00000 0.00001 -0.00054 D72 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D73 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D74 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D75 0.00045 0.00000 -0.00001 0.00000 -0.00001 0.00044 D76 -3.13973 0.00000 -0.00001 0.00000 -0.00001 -3.13973 D77 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D78 0.00029 0.00000 -0.00001 0.00000 0.00000 0.00029 D79 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D80 -3.13853 0.00000 -0.00001 0.00000 -0.00001 -3.13854 D81 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D82 0.00165 0.00000 0.00000 -0.00001 -0.00001 0.00164 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-7.565252D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3371 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5031 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0945 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1029 -DE/DX = 0.0 ! ! R7 R(3,5) 1.55 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9214 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8973 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8941 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8989 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0957 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0952 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7905 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.65 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.5581 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.2676 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.0795 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.5752 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.5646 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.0622 -DE/DX = 0.0 ! ! A9 A(2,3,9) 117.8687 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.1997 -DE/DX = 0.0 ! ! A11 A(4,3,9) 103.0565 -DE/DX = 0.0 ! ! A12 A(5,3,9) 112.049 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0602 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5002 -DE/DX = 0.0 ! ! A15 A(3,5,8) 110.9852 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6851 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2041 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.2287 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.8946 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.3179 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.43 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.9039 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.5247 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.6149 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.5993 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.6743 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1969 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3081 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.578 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2471 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7848 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.5653 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.3545 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4943 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.149 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3126 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5871 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2442 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1657 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6569 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.832 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5107 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9716 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9617 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0666 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5834 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1902 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2263 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0355 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0706 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8938 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5869 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7848 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6282 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3615 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4415 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4424 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5102 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9133 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9488 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.0669 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) -0.4723 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 2.4827 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 179.0773 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 119.992 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.2282 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.5679 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.5742 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2057 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.8659 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -145.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,5) 100.2605 -DE/DX = 0.0 ! ! D13 D(1,2,3,9) -29.9193 -DE/DX = 0.0 ! ! D14 D(34,2,3,4) 38.334 -DE/DX = 0.0 ! ! D15 D(34,2,3,5) -76.4055 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 153.4147 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.365 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 173.4682 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -65.7893 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -61.6061 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 58.4971 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 179.2396 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -173.4132 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -53.3099 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 67.4325 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 74.2716 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -49.1257 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -166.7751 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -168.7481 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 67.8547 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -49.7948 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -54.9875 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) -178.3848 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 63.9658 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 170.9633 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -69.6048 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 50.8429 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -65.4105 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 54.0214 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 174.4691 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 53.2328 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 172.6648 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -66.8875 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.7007 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.9814 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.8928 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.181 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.9003 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.2255 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.4068 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.3124 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.1866 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 71.0656 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -108.2841 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -167.1603 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 13.49 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -47.706 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 132.9443 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.284 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.9551 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0977 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6631 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.2678 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8659 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.1029 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7634 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0327 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.8952 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7312 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1313 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.031 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9409 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8314 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0786 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0258 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8931 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9358 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0168 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0433 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8246 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9623 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01193149 RMS(Int)= 0.00513616 Iteration 2 RMS(Cart)= 0.00010210 RMS(Int)= 0.00513593 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00513593 Iteration 1 RMS(Cart)= 0.00726675 RMS(Int)= 0.00313121 Iteration 2 RMS(Cart)= 0.00442766 RMS(Int)= 0.00348394 Iteration 3 RMS(Cart)= 0.00269849 RMS(Int)= 0.00398122 Iteration 4 RMS(Cart)= 0.00164493 RMS(Int)= 0.00435484 Iteration 5 RMS(Cart)= 0.00100282 RMS(Int)= 0.00460218 Iteration 6 RMS(Cart)= 0.00061141 RMS(Int)= 0.00475905 Iteration 7 RMS(Cart)= 0.00037279 RMS(Int)= 0.00485672 Iteration 8 RMS(Cart)= 0.00022730 RMS(Int)= 0.00491698 Iteration 9 RMS(Cart)= 0.00013860 RMS(Int)= 0.00495397 Iteration 10 RMS(Cart)= 0.00008451 RMS(Int)= 0.00497661 Iteration 11 RMS(Cart)= 0.00005153 RMS(Int)= 0.00499046 Iteration 12 RMS(Cart)= 0.00003142 RMS(Int)= 0.00499891 Iteration 13 RMS(Cart)= 0.00001916 RMS(Int)= 0.00500407 Iteration 14 RMS(Cart)= 0.00001168 RMS(Int)= 0.00500722 Iteration 15 RMS(Cart)= 0.00000712 RMS(Int)= 0.00500913 Iteration 16 RMS(Cart)= 0.00000434 RMS(Int)= 0.00501031 Iteration 17 RMS(Cart)= 0.00000265 RMS(Int)= 0.00501102 Iteration 18 RMS(Cart)= 0.00000162 RMS(Int)= 0.00501145 Iteration 19 RMS(Cart)= 0.00000098 RMS(Int)= 0.00501172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575389 0.392436 0.626507 2 6 0 0.691642 -0.006748 0.779294 3 6 0 1.560208 0.080025 2.017142 4 1 0 2.568469 0.367108 1.674214 5 6 0 1.666060 -1.303276 2.708429 6 1 0 2.006069 -2.072122 2.002422 7 1 0 2.375172 -1.281583 3.544120 8 1 0 0.691853 -1.625055 3.093728 9 14 0 1.171580 1.484507 3.269478 10 6 0 -0.383172 1.143453 4.302029 11 1 0 -0.480952 1.881308 5.107531 12 1 0 -1.293171 1.201503 3.694540 13 1 0 -0.363689 0.149570 4.764052 14 6 0 0.995846 3.140451 2.366954 15 1 0 0.814459 3.954248 3.078936 16 1 0 1.902896 3.390944 1.804153 17 1 0 0.165024 3.119709 1.653665 18 6 0 2.662823 1.587700 4.440498 19 6 0 3.896346 2.094375 3.987180 20 6 0 5.010355 2.166585 4.824073 21 6 0 4.918098 1.730701 6.147495 22 6 0 3.707912 1.225415 6.623449 23 6 0 2.597928 1.157115 5.778135 24 1 0 1.665163 0.761941 6.173818 25 1 0 3.626710 0.885410 7.653071 26 1 0 5.783593 1.786239 6.802946 27 1 0 5.948939 2.564330 4.445693 28 1 0 3.993674 2.444899 2.960980 29 6 0 -1.377852 0.235577 -0.634732 30 1 0 -2.275269 -0.375411 -0.464811 31 1 0 -1.727928 1.206589 -1.011448 32 1 0 -0.790137 -0.241791 -1.426511 33 1 0 -1.096712 0.863701 1.460085 34 1 0 1.177324 -0.469220 -0.085701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337184 0.000000 3 C 2.567537 1.514663 0.000000 4 H 3.313937 2.112612 1.102999 0.000000 5 C 3.497704 2.520325 1.550034 2.161973 0.000000 6 H 3.825064 2.736701 2.197896 2.524650 1.097805 7 H 4.474440 3.479043 2.202227 2.500419 1.096216 8 H 3.429775 2.824097 2.195536 3.083087 1.095937 9 Si 3.351092 2.941972 1.921444 2.396820 2.886351 10 C 3.756386 3.858478 3.182501 4.027444 3.567268 11 H 4.722843 4.865529 4.118430 4.835229 4.528458 12 H 3.253096 3.728005 3.494733 4.437364 4.000424 13 H 4.150070 4.125101 3.354360 4.265205 3.233610 14 C 3.612412 3.538088 3.131626 3.262585 4.506940 15 H 4.542311 4.581804 4.085726 4.232891 5.338920 16 H 4.064456 3.749904 3.335414 3.098944 4.786388 17 H 3.006873 3.288858 3.364273 3.654283 4.788364 18 C 5.144046 4.453340 3.059657 3.025075 3.514448 19 C 5.846977 4.997537 3.660081 3.177502 4.260682 20 C 7.208863 6.303562 4.912851 4.372932 5.263097 21 C 7.902574 7.049769 5.573147 5.233582 5.622094 22 C 7.416458 6.691058 5.209857 5.150723 5.088302 23 C 6.098685 5.475118 4.047475 4.179372 4.042895 24 H 5.994104 5.535297 4.213547 4.606332 4.034110 25 H 8.202028 7.527242 6.056630 6.093869 5.751868 26 H 8.973726 8.088705 6.606971 6.217303 6.577557 27 H 7.865759 6.905946 5.597373 4.892490 6.026568 28 H 5.526184 4.655506 3.522104 2.829168 4.419319 29 C 1.503088 2.518134 3.960913 4.574055 4.776002 30 H 2.161054 3.238252 4.591122 5.346827 5.144362 31 H 2.161963 3.245499 4.610135 5.135809 5.626372 32 H 2.159454 2.667675 4.181678 4.611451 4.925178 33 H 1.090285 2.102230 2.825542 3.704863 3.726535 34 H 2.078869 1.094524 2.206857 2.394165 2.956632 6 7 8 9 10 6 H 0.000000 7 H 1.771446 0.000000 8 H 1.765781 1.776060 0.000000 9 Si 3.866705 3.029078 3.151254 0.000000 10 C 4.619154 3.750158 3.206292 1.897296 0.000000 11 H 5.608617 4.539336 4.210161 2.503349 1.096734 12 H 4.946198 4.432277 3.505814 2.517095 1.095679 13 H 4.263598 3.322317 2.655832 2.524452 1.096198 14 C 5.322063 4.779398 4.830182 1.894092 3.103901 15 H 6.236662 5.483260 5.580670 2.502691 3.291024 16 H 5.467636 5.008297 5.318823 2.513265 4.064075 17 H 5.519618 5.275409 4.986393 2.509560 3.349617 18 C 4.446329 3.019772 4.002538 1.898880 3.081333 19 C 4.987195 3.729258 4.990110 2.882948 4.395185 20 C 5.912198 4.524636 6.001674 4.197403 5.514477 21 C 6.334272 4.724181 6.200624 4.730750 5.643941 22 C 5.926543 4.188496 5.448002 4.212984 4.704538 23 C 5.003426 3.314768 4.310410 2.904310 3.326565 24 H 5.054569 3.405204 4.016471 3.033302 2.800861 25 H 6.580525 4.810996 5.975235 5.059888 5.232134 26 H 7.225072 5.625728 7.163871 5.817827 6.685563 27 H 6.558391 5.326884 6.856801 5.037128 6.491159 28 H 5.027215 4.104420 5.242535 2.996955 4.759092 29 C 4.871445 5.818055 4.652639 4.827244 5.117152 30 H 5.224550 6.206390 4.798815 5.411560 5.348808 31 H 5.811720 6.616617 5.543105 5.177906 5.481368 32 H 4.788159 5.983938 4.954016 5.374081 5.907681 33 H 4.305861 4.582512 3.472990 2.967229 2.943475 34 H 2.759777 3.907732 3.417661 3.882564 4.928289 11 12 13 14 15 11 H 0.000000 12 H 1.765893 0.000000 13 H 1.769363 1.764754 0.000000 14 C 3.358145 3.280488 4.066913 0.000000 15 H 3.176534 3.521175 4.324723 1.096396 0.000000 16 H 4.344427 4.310691 4.940133 1.096463 1.768355 17 H 3.725603 3.157692 4.333102 1.095206 1.774716 18 C 3.227145 4.044193 3.366405 3.080493 3.297098 19 C 4.523420 5.273893 4.746967 3.483146 3.712420 20 C 5.506014 6.476239 5.740409 4.806468 4.883317 21 C 5.500359 6.699023 5.684291 5.627073 5.585703 22 C 4.502753 5.795681 4.603556 5.398187 5.327493 23 C 3.233214 4.414068 3.288569 4.258691 4.276727 24 H 2.644951 3.884814 2.545325 4.538449 4.526900 25 H 4.934012 6.322588 4.981082 6.320577 6.184597 26 H 6.490609 7.751432 6.680183 6.665917 6.577296 27 H 6.499850 7.407407 6.766216 5.402426 5.492066 28 H 4.994758 5.480409 5.244637 3.134268 3.521287 29 C 6.040402 4.436529 5.493888 4.804462 5.694390 30 H 6.274022 4.555369 5.592027 5.574977 6.391440 31 H 6.281091 4.726030 6.027839 4.751038 5.544781 32 H 6.877271 5.344278 6.217563 5.386991 6.362430 33 H 3.836476 2.268369 3.458830 3.222545 3.978031 34 H 5.936710 4.815069 5.126180 4.367856 5.451024 16 17 18 19 20 16 H 0.000000 17 H 1.765337 0.000000 18 C 3.283214 4.043822 0.000000 19 C 3.228086 4.518779 1.408473 0.000000 20 C 4.502807 5.868319 2.448089 1.395213 0.000000 21 C 5.541883 6.686970 2.832058 2.417271 1.396406 22 C 5.583298 6.390552 2.447189 2.782178 2.412449 23 C 4.611464 5.175138 1.406729 2.402471 2.783714 24 H 5.105110 5.314252 2.163701 3.396314 3.871065 25 H 6.592350 7.277928 3.426793 3.869504 3.399869 26 H 6.528616 7.737025 3.919156 3.403702 2.158356 27 H 4.902192 6.446514 3.428175 2.155047 1.087342 28 H 2.569942 4.101586 2.166778 1.088773 2.140611 29 C 5.164089 3.991923 6.626708 7.254955 8.621864 30 H 6.065533 4.760130 7.231917 8.000556 9.354911 31 H 5.087425 3.787627 7.010539 7.576734 8.965453 32 H 5.557551 4.658272 7.049239 7.531855 8.860913 33 H 3.937383 2.592108 4.851922 5.729869 7.092967 34 H 4.358768 4.114675 5.188844 5.527518 6.763539 21 22 23 24 25 21 C 0.000000 22 C 1.395133 0.000000 23 C 2.418391 1.396884 0.000000 24 H 3.394227 2.142381 1.087556 0.000000 25 H 2.156145 1.087345 2.155829 2.459898 0.000000 26 H 1.087098 2.157590 3.405069 4.290274 2.487237 27 H 2.157243 3.399634 3.871037 4.958402 4.301022 28 H 3.393894 3.870721 3.397478 4.310063 4.958063 29 C 9.374059 8.917734 7.601377 7.476186 9.703381 30 H 9.995140 9.412998 8.066664 7.803332 10.115485 31 H 9.782373 9.372319 8.050709 7.958570 10.190642 32 H 9.687117 9.337397 8.083492 8.049906 10.159622 33 H 7.674727 7.062264 5.690520 5.464210 7.788727 34 H 7.595114 7.368063 6.248812 6.398071 8.229404 26 27 28 29 30 26 H 0.000000 27 H 2.487852 0.000000 28 H 4.289330 2.457987 0.000000 29 C 10.440781 9.214970 6.831072 0.000000 30 H 11.065184 10.019617 7.680485 1.098880 0.000000 31 H 10.854662 9.516204 7.074625 1.098787 1.760999 32 H 10.726173 9.368684 7.025185 1.095537 1.774356 33 H 8.759899 7.838826 5.537590 2.204958 2.574805 34 H 8.588263 7.245982 5.070125 2.706862 3.474612 31 32 33 34 31 H 0.000000 32 H 1.774693 0.000000 33 H 2.573807 3.106210 0.000000 34 H 3.479344 2.391736 3.055712 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2693049 0.3030757 0.3008944 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1702343212 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001047 -0.009977 0.000792 Rot= 1.000000 0.000055 -0.000163 -0.000529 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938189976 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077277 -0.000795059 0.000012168 2 6 0.001051943 0.001611282 -0.000718362 3 6 -0.002307178 0.003145304 0.001448924 4 1 0.000980343 -0.003571799 -0.000346196 5 6 0.001597677 0.000821053 -0.001518086 6 1 0.000043387 -0.000152862 0.000051947 7 1 -0.000040399 -0.000027371 -0.000048773 8 1 -0.000024409 0.000380258 -0.000149980 9 14 -0.000907106 -0.000387081 0.000836490 10 6 -0.000018781 0.000295331 0.000205682 11 1 -0.000088988 -0.000023899 0.000061546 12 1 -0.000001534 -0.000061790 0.000011333 13 1 0.000013848 -0.000006536 -0.000010493 14 6 0.000023511 0.000094444 -0.000041895 15 1 0.000069666 -0.000012365 0.000033197 16 1 -0.000000984 0.000065280 -0.000031213 17 1 0.000212888 0.000142763 0.000140154 18 6 0.000020288 0.000035770 -0.000066972 19 6 -0.000000595 -0.000028016 0.000045062 20 6 0.000013507 0.000000152 -0.000004658 21 6 0.000003832 0.000010221 -0.000005619 22 6 -0.000009408 0.000005142 -0.000009938 23 6 0.000005769 -0.000012568 0.000010326 24 1 -0.000005986 0.000009670 -0.000015721 25 1 -0.000002930 0.000002424 -0.000001376 26 1 -0.000003388 0.000002413 -0.000002967 27 1 0.000000849 -0.000002189 0.000002111 28 1 0.000016570 0.000016354 -0.000004318 29 6 -0.000065315 -0.000069069 -0.000034420 30 1 0.000065219 0.000030063 -0.000023133 31 1 0.000029671 -0.000029291 0.000048189 32 1 -0.000022729 0.000012193 0.000025964 33 1 -0.000094772 -0.000403393 -0.000101339 34 1 -0.000477186 -0.001096826 0.000202366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571799 RMS 0.000666829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002039145 RMS 0.000388670 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 45 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00055 0.00082 0.00147 0.00254 0.00278 Eigenvalues --- 0.00414 0.00975 0.01204 0.01979 0.02017 Eigenvalues --- 0.02098 0.02135 0.02165 0.02410 0.02501 Eigenvalues --- 0.02536 0.02644 0.02730 0.02819 0.02952 Eigenvalues --- 0.03241 0.03534 0.03670 0.04197 0.04338 Eigenvalues --- 0.04839 0.05117 0.05305 0.05354 0.05431 Eigenvalues --- 0.07010 0.07136 0.08297 0.08672 0.11573 Eigenvalues --- 0.11953 0.12135 0.12430 0.12695 0.12895 Eigenvalues --- 0.13717 0.14005 0.14165 0.14240 0.14714 Eigenvalues --- 0.14823 0.15143 0.15682 0.15827 0.16009 Eigenvalues --- 0.16022 0.16105 0.16130 0.16601 0.16781 Eigenvalues --- 0.17158 0.18280 0.18884 0.19245 0.19502 Eigenvalues --- 0.19793 0.21311 0.21890 0.22083 0.23320 Eigenvalues --- 0.28162 0.32019 0.32150 0.33393 0.33619 Eigenvalues --- 0.33746 0.33798 0.33921 0.33945 0.33961 Eigenvalues --- 0.34018 0.34099 0.34217 0.34353 0.34412 Eigenvalues --- 0.34688 0.34980 0.35117 0.35130 0.35138 Eigenvalues --- 0.35167 0.35196 0.35639 0.36892 0.41456 Eigenvalues --- 0.41561 0.45538 0.45833 0.46799 0.59945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.54217530D-04 EMin= 5.45591389D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03385347 RMS(Int)= 0.00067420 Iteration 2 RMS(Cart)= 0.00081120 RMS(Int)= 0.00007908 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00007908 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000191 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52691 -0.00021 0.00000 -0.00068 -0.00068 2.52623 R2 2.84043 -0.00001 0.00000 0.00011 0.00011 2.84053 R3 2.06034 -0.00021 0.00000 -0.00056 -0.00056 2.05978 R4 2.86230 0.00029 0.00000 -0.00103 -0.00103 2.86127 R5 2.06835 0.00009 0.00000 0.00067 0.00067 2.06903 R6 2.08437 0.00008 0.00000 0.00083 0.00083 2.08520 R7 2.92914 -0.00155 0.00000 0.00020 0.00020 2.92934 R8 3.63100 0.00099 0.00000 -0.00063 -0.00063 3.63037 R9 2.07455 0.00009 0.00000 0.00021 0.00021 2.07476 R10 2.07155 -0.00006 0.00000 -0.00029 -0.00029 2.07126 R11 2.07102 -0.00015 0.00000 0.00013 0.00013 2.07115 R12 3.58537 0.00019 0.00000 -0.00060 -0.00060 3.58477 R13 3.57931 0.00017 0.00000 0.00109 0.00109 3.58040 R14 3.58836 0.00000 0.00000 0.00006 0.00006 3.58842 R15 2.07253 0.00004 0.00000 -0.00004 -0.00004 2.07249 R16 2.07053 -0.00001 0.00000 -0.00008 -0.00008 2.07046 R17 2.07151 0.00000 0.00000 0.00008 0.00008 2.07159 R18 2.07189 0.00000 0.00000 0.00010 0.00010 2.07199 R19 2.07202 0.00003 0.00000 0.00002 0.00002 2.07204 R20 2.06964 -0.00026 0.00000 -0.00032 -0.00032 2.06932 R21 2.66163 0.00001 0.00000 0.00002 0.00002 2.66165 R22 2.65833 -0.00002 0.00000 -0.00010 -0.00010 2.65823 R23 2.63657 0.00000 0.00000 -0.00002 -0.00002 2.63655 R24 2.05748 0.00001 0.00000 -0.00001 -0.00001 2.05747 R25 2.63883 -0.00002 0.00000 -0.00001 -0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63642 0.00001 0.00000 -0.00002 -0.00002 2.63640 R28 2.05432 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.63973 -0.00001 0.00000 0.00001 0.00001 2.63974 R30 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05477 R31 2.05518 0.00000 0.00000 -0.00004 -0.00004 2.05515 R32 2.07658 -0.00007 0.00000 -0.00019 -0.00019 2.07639 R33 2.07641 -0.00005 0.00000 -0.00019 -0.00019 2.07622 R34 2.07027 -0.00004 0.00000 -0.00010 -0.00010 2.07016 A1 2.17802 -0.00008 0.00000 -0.00044 -0.00044 2.17758 A2 2.08834 0.00014 0.00000 0.00136 0.00136 2.08969 A3 2.01680 -0.00006 0.00000 -0.00091 -0.00091 2.01589 A4 2.23907 0.00079 0.00000 0.00588 0.00566 2.24473 A5 2.04462 -0.00056 0.00000 -0.00182 -0.00204 2.04258 A6 1.99941 -0.00024 0.00000 -0.00453 -0.00475 1.99466 A7 1.85981 -0.00004 0.00000 -0.00040 -0.00122 1.85859 A8 1.93105 -0.00089 0.00000 -0.01462 -0.01470 1.91635 A9 2.04715 0.00122 0.00000 0.01733 0.01722 2.06437 A10 1.88442 -0.00149 0.00000 -0.03175 -0.03182 1.85260 A11 1.76937 0.00116 0.00000 0.03081 0.03069 1.80007 A12 1.95569 -0.00005 0.00000 -0.00224 -0.00207 1.95362 A13 1.93837 0.00030 0.00000 -0.00037 -0.00037 1.93800 A14 1.94605 0.00009 0.00000 0.00038 0.00038 1.94643 A15 1.93705 -0.00061 0.00000 0.00035 0.00035 1.93739 A16 1.87945 -0.00011 0.00000 -0.00031 -0.00031 1.87914 A17 1.87107 0.00015 0.00000 -0.00008 -0.00008 1.87099 A18 1.88895 0.00019 0.00000 0.00002 0.00002 1.88897 A19 1.97040 0.00013 0.00000 -0.00282 -0.00283 1.96757 A20 1.92543 0.00018 0.00000 0.00417 0.00417 1.92960 A21 1.85753 -0.00016 0.00000 -0.00043 -0.00042 1.85711 A22 1.91819 -0.00003 0.00000 0.00258 0.00258 1.92077 A23 1.89409 0.00003 0.00000 0.00107 0.00108 1.89517 A24 1.89568 -0.00018 0.00000 -0.00490 -0.00490 1.89078 A25 1.93032 0.00017 0.00000 0.00154 0.00154 1.93186 A26 1.94908 0.00002 0.00000 0.00058 0.00058 1.94966 A27 1.95821 -0.00007 0.00000 -0.00195 -0.00195 1.95626 A28 1.87289 -0.00005 0.00000 0.00098 0.00098 1.87387 A29 1.87759 -0.00005 0.00000 -0.00008 -0.00007 1.87752 A30 1.87180 -0.00002 0.00000 -0.00105 -0.00105 1.87075 A31 1.93354 -0.00012 0.00000 -0.00200 -0.00200 1.93154 A32 1.94718 0.00007 0.00000 -0.00148 -0.00148 1.94570 A33 1.94352 0.00021 0.00000 0.00521 0.00521 1.94874 A34 1.87613 -0.00003 0.00000 -0.00070 -0.00071 1.87542 A35 1.88755 -0.00004 0.00000 -0.00074 -0.00073 1.88682 A36 1.87296 -0.00011 0.00000 -0.00043 -0.00043 1.87253 A37 2.10464 0.00006 0.00000 -0.00034 -0.00034 2.10430 A38 2.13357 -0.00004 0.00000 0.00035 0.00035 2.13393 A39 2.04492 -0.00002 0.00000 0.00001 0.00001 2.04492 A40 2.12332 0.00002 0.00000 0.00000 0.00000 2.12331 A41 2.09146 0.00001 0.00000 0.00011 0.00011 2.09157 A42 2.06840 -0.00003 0.00000 -0.00011 -0.00011 2.06829 A43 2.09390 -0.00001 0.00000 0.00000 0.00000 2.09390 A44 2.09372 0.00001 0.00000 0.00000 0.00000 2.09372 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 -0.00002 -0.00002 2.08710 A47 2.09772 0.00000 0.00000 -0.00005 -0.00005 2.09767 A48 2.09835 0.00000 0.00000 0.00006 0.00007 2.09841 A49 2.09502 0.00001 0.00000 0.00001 0.00001 2.09503 A50 2.09563 0.00000 0.00000 0.00003 0.00003 2.09566 A51 2.09253 0.00000 0.00000 -0.00004 -0.00004 2.09250 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09064 -0.00002 0.00000 -0.00008 -0.00008 2.09056 A54 2.07044 0.00002 0.00000 0.00009 0.00009 2.07053 A55 1.94365 0.00002 0.00000 -0.00012 -0.00012 1.94352 A56 1.94502 -0.00006 0.00000 -0.00018 -0.00018 1.94484 A57 1.94498 0.00001 0.00000 0.00015 0.00015 1.94512 A58 1.85894 0.00002 0.00000 0.00024 0.00024 1.85918 A59 1.88346 -0.00001 0.00000 -0.00002 -0.00002 1.88344 A60 1.88410 0.00002 0.00000 -0.00006 -0.00006 1.88404 D1 -3.11285 0.00039 0.00000 0.01815 0.01816 -3.09468 D2 0.01420 -0.00054 0.00000 -0.02363 -0.02365 -0.00945 D3 0.02086 0.00024 0.00000 0.02018 0.02020 0.04106 D4 -3.13528 -0.00069 0.00000 -0.02159 -0.02161 3.12629 D5 2.09427 -0.00008 0.00000 0.00231 0.00231 2.09658 D6 -2.11582 -0.00008 0.00000 0.00241 0.00241 -2.11341 D7 -0.00989 -0.00008 0.00000 0.00231 0.00231 -0.00758 D8 -1.03973 0.00007 0.00000 0.00034 0.00034 -1.03939 D9 1.03337 0.00007 0.00000 0.00044 0.00044 1.03381 D10 3.13930 0.00006 0.00000 0.00034 0.00034 3.13964 D11 -2.44347 -0.00204 0.00000 0.00000 0.00001 -2.44346 D12 1.79549 0.00023 0.00000 0.04576 0.04572 1.84121 D13 -0.47744 0.00004 0.00000 0.04746 0.04749 -0.42995 D14 0.71236 -0.00112 0.00000 0.04085 0.04085 0.75321 D15 -1.33187 0.00114 0.00000 0.08662 0.08656 -1.24531 D16 2.67839 0.00096 0.00000 0.08832 0.08833 2.76672 D17 0.94042 -0.00080 0.00000 -0.01566 -0.01555 0.92486 D18 3.03661 -0.00068 0.00000 -0.01605 -0.01595 3.02066 D19 -1.13922 -0.00079 0.00000 -0.01554 -0.01543 -1.15466 D20 -1.08860 0.00059 0.00000 0.01124 0.01111 -1.07749 D21 1.00759 0.00072 0.00000 0.01084 0.01072 1.01831 D22 3.11495 0.00061 0.00000 0.01136 0.01123 3.12618 D23 -3.02247 0.00006 0.00000 -0.00662 -0.00659 -3.02907 D24 -0.92628 0.00018 0.00000 -0.00701 -0.00699 -0.93327 D25 1.18108 0.00008 0.00000 -0.00650 -0.00647 1.17460 D26 1.30652 -0.00053 0.00000 -0.02662 -0.02675 1.27977 D27 -0.84720 -0.00073 0.00000 -0.03107 -0.03119 -0.87840 D28 -2.90057 -0.00052 0.00000 -0.02719 -0.02731 -2.92788 D29 -2.96029 0.00078 0.00000 0.00161 0.00176 -2.95854 D30 1.16917 0.00058 0.00000 -0.00284 -0.00269 1.16648 D31 -0.88420 0.00079 0.00000 0.00104 0.00119 -0.88300 D32 -0.95489 -0.00033 0.00000 -0.01931 -0.01934 -0.97423 D33 -3.10861 -0.00053 0.00000 -0.02376 -0.02379 -3.13240 D34 1.12121 -0.00033 0.00000 -0.01988 -0.01991 1.10130 D35 2.98387 -0.00014 0.00000 0.01258 0.01258 2.99645 D36 -1.21483 -0.00009 0.00000 0.01523 0.01523 -1.19959 D37 0.88736 -0.00015 0.00000 0.01292 0.01293 0.90029 D38 -1.14159 0.00017 0.00000 0.01791 0.01791 -1.12368 D39 0.94290 0.00023 0.00000 0.02056 0.02056 0.96346 D40 3.04509 0.00016 0.00000 0.01825 0.01825 3.06334 D41 0.92911 -0.00005 0.00000 0.01411 0.01411 0.94322 D42 3.01360 0.00001 0.00000 0.01676 0.01676 3.03036 D43 -1.16739 -0.00005 0.00000 0.01445 0.01445 -1.15294 D44 -3.10130 0.00020 0.00000 0.00891 0.00891 -3.09239 D45 -1.01182 0.00013 0.00000 0.00570 0.00570 -1.00611 D46 1.08039 0.00019 0.00000 0.00770 0.00771 1.08810 D47 0.99812 -0.00008 0.00000 0.00776 0.00775 1.00587 D48 3.08760 -0.00015 0.00000 0.00455 0.00455 3.09214 D49 -1.10338 -0.00009 0.00000 0.00655 0.00655 -1.09683 D50 -1.07161 0.00001 0.00000 0.00788 0.00788 -1.06373 D51 1.01787 -0.00006 0.00000 0.00467 0.00467 1.02255 D52 3.11008 -0.00001 0.00000 0.00668 0.00668 3.11676 D53 1.24040 -0.00001 0.00000 -0.00374 -0.00374 1.23666 D54 -1.88984 -0.00001 0.00000 -0.00617 -0.00616 -1.89600 D55 -2.91743 0.00007 0.00000 -0.00676 -0.00676 -2.92419 D56 0.23552 0.00007 0.00000 -0.00918 -0.00919 0.22633 D57 -0.83257 -0.00004 0.00000 -0.00586 -0.00587 -0.83843 D58 2.32038 -0.00005 0.00000 -0.00829 -0.00829 2.31209 D59 -3.12910 -0.00001 0.00000 -0.00238 -0.00238 -3.13148 D60 0.01666 0.00000 0.00000 -0.00238 -0.00238 0.01428 D61 0.00170 0.00000 0.00000 -0.00007 -0.00007 0.00163 D62 -3.13572 0.00001 0.00000 -0.00008 -0.00008 -3.13580 D63 3.12882 0.00001 0.00000 0.00268 0.00268 3.13150 D64 -0.01510 0.00000 0.00000 0.00258 0.00258 -0.01252 D65 -0.00179 0.00000 0.00000 0.00034 0.00034 -0.00145 D66 3.13748 0.00000 0.00000 0.00024 0.00024 3.13771 D67 -0.00057 0.00000 0.00000 -0.00023 -0.00023 -0.00080 D68 -3.13976 0.00000 0.00000 -0.00016 -0.00016 -3.13992 D69 3.13690 -0.00001 0.00000 -0.00022 -0.00022 3.13668 D70 -0.00229 0.00000 0.00000 -0.00015 -0.00015 -0.00244 D71 -0.00054 0.00000 0.00000 0.00027 0.00027 -0.00026 D72 -3.14056 0.00000 0.00000 0.00026 0.00026 -3.14030 D73 3.13865 0.00000 0.00000 0.00020 0.00020 3.13885 D74 -0.00137 0.00000 0.00000 0.00018 0.00018 -0.00119 D75 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 D76 -3.13973 0.00000 0.00000 -0.00006 -0.00006 -3.13979 D77 3.14047 0.00000 0.00000 0.00001 0.00001 3.14047 D78 0.00029 0.00000 0.00000 -0.00004 -0.00004 0.00025 D79 0.00076 0.00000 0.00000 -0.00030 -0.00030 0.00045 D80 -3.13854 0.00000 0.00000 -0.00020 -0.00020 -3.13874 D81 3.14094 0.00000 0.00000 -0.00026 -0.00026 3.14068 D82 0.00164 0.00000 0.00000 -0.00016 -0.00016 0.00148 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.179599 0.001800 NO RMS Displacement 0.033891 0.001200 NO Predicted change in Energy=-2.347987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580926 0.403699 0.609503 2 6 0 0.680454 -0.006431 0.776276 3 6 0 1.556851 0.108918 2.005574 4 1 0 2.567276 0.369165 1.646561 5 6 0 1.685991 -1.275858 2.690153 6 1 0 2.017894 -2.039762 1.974817 7 1 0 2.411036 -1.252168 3.511799 8 1 0 0.721816 -1.606326 3.093123 9 14 0 1.170928 1.501851 3.271065 10 6 0 -0.385406 1.149718 4.296908 11 1 0 -0.492648 1.885381 5.103182 12 1 0 -1.293425 1.199615 3.685815 13 1 0 -0.359194 0.155284 4.757511 14 6 0 1.005482 3.172140 2.392132 15 1 0 0.834830 3.976129 3.117858 16 1 0 1.913898 3.422539 1.831472 17 1 0 0.173132 3.173627 1.680588 18 6 0 2.661869 1.589108 4.443818 19 6 0 3.898139 2.092654 3.994474 20 6 0 5.011390 2.155996 4.833071 21 6 0 4.915526 1.714364 6.154322 22 6 0 3.702593 1.211962 6.626290 23 6 0 2.593466 1.152260 5.779190 24 1 0 1.658548 0.759011 6.171644 25 1 0 3.618550 0.867465 7.654181 26 1 0 5.780391 1.763231 6.811126 27 1 0 5.952192 2.551382 4.457744 28 1 0 3.998375 2.447743 2.970132 29 6 0 -1.393025 0.192755 -0.637670 30 1 0 -2.299644 -0.392462 -0.430593 31 1 0 -1.728394 1.147901 -1.064682 32 1 0 -0.818131 -0.336830 -1.405211 33 1 0 -1.090250 0.927969 1.418083 34 1 0 1.144286 -0.541405 -0.058845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336825 0.000000 3 C 2.570214 1.514117 0.000000 4 H 3.314794 2.111532 1.103439 0.000000 5 C 3.505556 2.507084 1.550138 2.138188 0.000000 6 H 3.819483 2.712873 2.197802 2.492489 1.097914 7 H 4.485204 3.468409 2.202476 2.476337 1.096063 8 H 3.450465 2.815876 2.195930 3.066078 1.096005 9 Si 3.370289 2.956256 1.921110 2.423175 2.884166 10 C 3.767191 3.855851 3.178968 4.043752 3.571521 11 H 4.732476 4.865926 4.117213 4.859041 4.534601 12 H 3.256506 3.717010 3.483805 4.444459 3.999528 13 H 4.161352 4.117918 3.353585 4.276445 3.241129 14 C 3.654959 3.580495 3.136361 3.294199 4.509611 15 H 4.588951 4.622512 4.088252 4.263364 5.337674 16 H 4.102530 3.793766 3.337346 3.127969 4.781653 17 H 3.064037 3.344835 3.378273 3.687559 4.806857 18 C 5.159737 4.463475 3.058931 3.053171 3.497958 19 C 5.862817 5.011632 3.656851 3.202234 4.235767 20 C 7.223786 6.315907 4.911121 4.395487 5.237175 21 C 7.916681 7.058352 5.574070 5.257731 5.601053 22 C 7.429909 6.696302 5.212670 5.176577 5.074358 23 C 6.112510 5.480084 4.050100 4.206251 4.032545 24 H 6.006572 5.536476 4.217713 4.631862 4.032645 25 H 8.214510 7.530052 6.060756 6.119230 5.741968 26 H 8.987481 8.096942 6.608205 6.240213 6.556111 27 H 7.880555 6.920031 5.594443 4.911464 5.997718 28 H 5.542624 4.673817 3.515894 2.849626 4.392119 29 C 1.503144 2.517585 3.961759 4.575240 4.765665 30 H 2.160940 3.238293 4.588992 5.346173 5.138553 31 H 2.161808 3.244096 4.615061 5.139071 5.624181 32 H 2.159565 2.667172 4.180034 4.612236 4.891258 33 H 1.089987 2.102478 2.832513 3.707015 3.765969 34 H 2.077563 1.094881 2.203397 2.400511 2.896524 6 7 8 9 10 6 H 0.000000 7 H 1.771208 0.000000 8 H 1.765869 1.776002 0.000000 9 Si 3.865311 3.029925 3.145493 0.000000 10 C 4.619604 3.769024 3.204811 1.896978 0.000000 11 H 5.612151 4.561590 4.208002 2.504243 1.096713 12 H 4.938209 4.445735 3.505109 2.517220 1.095638 13 H 4.267571 3.347670 2.653684 2.522704 1.096240 14 C 5.325697 4.775326 4.837933 1.894667 3.106917 15 H 6.236756 5.474916 5.583654 2.501697 3.296625 16 H 5.465171 4.992348 5.319992 2.512664 4.065820 17 H 5.537972 5.286701 5.014405 2.513971 3.354594 18 C 4.436143 3.000738 3.974793 1.898912 3.082293 19 C 4.969023 3.692192 4.958217 2.882716 4.396516 20 C 5.893642 4.485888 5.965143 4.197251 5.515929 21 C 6.321233 4.696351 6.163207 4.730786 5.645235 22 C 5.920145 4.176136 5.413967 4.213181 4.705489 23 C 4.999354 3.309927 4.281101 2.904569 3.327288 24 H 5.057234 3.418459 3.993692 3.033635 2.800899 25 H 6.577936 4.807314 5.942555 5.060139 5.232840 26 H 7.211728 5.597387 7.125071 5.817860 6.686908 27 H 6.536224 5.282196 6.819499 5.036885 6.492741 28 H 5.005063 4.062313 5.214062 2.996620 4.760540 29 C 4.841858 5.811779 4.650598 4.854462 5.126513 30 H 5.209677 6.202585 4.797840 5.416232 5.328405 31 H 5.782251 6.621132 5.556675 5.227815 5.527229 32 H 4.729440 5.953348 4.921186 5.404134 5.908573 33 H 4.333352 4.625543 3.537230 2.979230 2.972139 34 H 2.672834 3.854781 3.353720 3.906905 4.916547 11 12 13 14 15 11 H 0.000000 12 H 1.766480 0.000000 13 H 1.769332 1.764072 0.000000 14 C 3.354092 3.293849 4.069248 0.000000 15 H 3.174104 3.544160 4.325854 1.096448 0.000000 16 H 4.342627 4.320521 4.940001 1.096476 1.767948 17 H 3.717122 3.173081 4.342951 1.095036 1.774148 18 C 3.236282 4.046063 3.358732 3.075553 3.285439 19 C 4.533344 5.276848 4.739252 3.478543 3.701324 20 C 5.517302 6.479317 5.731643 4.799795 4.868110 21 C 5.512030 6.701460 5.674899 5.618507 5.566665 22 C 4.513690 5.797133 4.594237 5.389323 5.307898 23 C 3.243232 4.415018 3.279633 4.251326 4.260249 24 H 2.652916 3.884279 2.536837 4.531490 4.511537 25 H 4.944259 6.323429 4.971956 6.311007 6.163693 26 H 6.502538 7.753974 6.670632 6.656748 6.557112 27 H 6.511230 7.410946 6.757569 5.396484 5.478375 28 H 5.003543 5.483901 5.238177 3.133089 3.516504 29 C 6.052524 4.440293 5.493468 4.879475 5.777651 30 H 6.251118 4.526809 5.566130 5.621212 6.442129 31 H 6.333521 4.770649 6.062832 4.849864 5.662388 32 H 6.885009 5.339018 6.199350 5.482541 6.464677 33 H 3.854053 2.292963 3.504749 3.221361 3.985781 34 H 5.934254 4.795421 5.093438 4.451626 5.531304 16 17 18 19 20 16 H 0.000000 17 H 1.764934 0.000000 18 C 3.278000 4.042271 0.000000 19 C 3.222482 4.516443 1.408485 0.000000 20 C 4.495352 5.863656 2.448087 1.395200 0.000000 21 C 5.533052 6.680871 2.832045 2.417254 1.396399 22 C 5.574618 6.384763 2.447148 2.782141 2.412423 23 C 4.604396 5.171313 1.406675 2.402441 2.783700 24 H 5.098694 5.310971 2.163585 3.396239 3.871033 25 H 6.583175 7.271389 3.426725 3.869459 3.399849 26 H 6.519204 7.730006 3.919138 3.403662 2.158316 27 H 4.895308 6.441842 3.428176 2.155037 1.087341 28 H 2.567454 4.101502 2.166853 1.088767 2.140528 29 C 5.240602 4.088125 6.649322 7.284422 8.648691 30 H 6.117607 4.825836 7.232089 8.010589 9.362266 31 H 5.179573 3.905876 7.057807 7.625320 9.012460 32 H 5.663299 4.777872 7.073244 7.569822 8.894586 33 H 3.926662 2.589984 4.865241 5.733961 7.099310 34 H 4.458526 4.215475 5.207314 5.563396 6.794212 21 22 23 24 25 21 C 0.000000 22 C 1.395123 0.000000 23 C 2.418397 1.396891 0.000000 24 H 3.394246 2.142426 1.087537 0.000000 25 H 2.156145 1.087337 2.155805 2.459937 0.000000 26 H 1.087093 2.157616 3.405094 4.290337 2.487307 27 H 2.157233 3.399608 3.871021 4.958370 4.301008 28 H 3.393829 3.870677 3.397478 4.310022 4.958010 29 C 9.393842 8.931362 7.615041 7.483282 9.712153 30 H 9.992922 9.402161 8.055439 7.783490 10.098317 31 H 9.827337 9.415454 8.094262 7.999189 10.231668 32 H 9.707149 9.345625 8.091477 8.046337 10.159087 33 H 7.688935 7.083602 5.713084 5.493704 7.814434 34 H 7.610137 7.369550 6.249102 6.385495 8.221780 26 27 28 29 30 26 H 0.000000 27 H 2.487791 0.000000 28 H 4.289216 2.457872 0.000000 29 C 10.459869 9.245463 6.867925 0.000000 30 H 11.062390 10.032690 7.700437 1.098779 0.000000 31 H 10.899029 9.563386 7.124970 1.098688 1.760997 32 H 10.745182 9.410276 7.077867 1.095484 1.774220 33 H 8.774297 7.840345 5.532872 2.204163 2.573670 34 H 8.602402 7.285662 5.124015 2.704067 3.467136 31 32 33 34 31 H 0.000000 32 H 1.774533 0.000000 33 H 2.572881 3.105601 0.000000 34 H 3.481057 2.388646 3.055082 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2696871 0.3024909 0.2997717 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6054828505 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000011 0.014915 -0.003931 Rot= 1.000000 -0.000835 0.000103 -0.000106 Ang= -0.10 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938411726 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029952 -0.000020751 -0.000014933 2 6 -0.000002434 0.000061187 -0.000055557 3 6 0.000084745 -0.000031217 -0.000080162 4 1 0.000033097 -0.000046377 0.000015719 5 6 0.000007403 0.000032441 0.000058956 6 1 -0.000003114 0.000007879 0.000004024 7 1 -0.000017400 -0.000003032 0.000003792 8 1 -0.000003265 -0.000001287 0.000006128 9 14 -0.000031786 -0.000008891 -0.000012151 10 6 -0.000037421 -0.000019161 0.000003224 11 1 -0.000002826 0.000008671 -0.000016142 12 1 0.000035941 0.000004165 -0.000049561 13 1 0.000015613 0.000008254 0.000007746 14 6 0.000009983 0.000017746 0.000006655 15 1 0.000005455 -0.000005770 -0.000003922 16 1 0.000006306 -0.000006866 -0.000003045 17 1 -0.000038379 -0.000039057 -0.000020519 18 6 0.000006141 -0.000002811 0.000003731 19 6 -0.000002090 -0.000006804 -0.000000438 20 6 0.000003785 -0.000001770 0.000006198 21 6 0.000003360 0.000001121 -0.000003443 22 6 -0.000009333 -0.000003695 -0.000000214 23 6 -0.000001375 0.000003500 0.000006143 24 1 -0.000000420 0.000002893 0.000003239 25 1 0.000000041 0.000000599 0.000002960 26 1 -0.000004381 -0.000004563 0.000005186 27 1 -0.000001834 -0.000001132 -0.000000363 28 1 -0.000000538 -0.000003174 0.000002387 29 6 0.000012165 -0.000000926 -0.000005750 30 1 -0.000005409 0.000009458 -0.000000812 31 1 -0.000004427 0.000000255 -0.000010940 32 1 0.000015196 0.000006614 0.000001149 33 1 -0.000029765 0.000021100 0.000109337 34 1 -0.000013082 0.000021400 0.000031380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109337 RMS 0.000024078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236124 RMS 0.000037226 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 45 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-04 DEPred=-2.35D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.1794D+00 5.5158D-01 Trust test= 9.44D-01 RLast= 1.84D-01 DXMaxT set to 7.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00082 0.00147 0.00254 0.00278 Eigenvalues --- 0.00415 0.01019 0.01205 0.01975 0.02017 Eigenvalues --- 0.02098 0.02135 0.02165 0.02411 0.02500 Eigenvalues --- 0.02535 0.02643 0.02729 0.02808 0.02958 Eigenvalues --- 0.03231 0.03565 0.03692 0.04210 0.04333 Eigenvalues --- 0.04838 0.05123 0.05302 0.05353 0.05433 Eigenvalues --- 0.07010 0.07137 0.08299 0.08671 0.11581 Eigenvalues --- 0.11958 0.12126 0.12429 0.12696 0.12879 Eigenvalues --- 0.13735 0.14007 0.14167 0.14254 0.14708 Eigenvalues --- 0.14821 0.15139 0.15677 0.15827 0.16008 Eigenvalues --- 0.16022 0.16105 0.16128 0.16588 0.16786 Eigenvalues --- 0.17157 0.18289 0.18881 0.19250 0.19503 Eigenvalues --- 0.19799 0.21472 0.21891 0.22085 0.23321 Eigenvalues --- 0.28181 0.32018 0.32157 0.33394 0.33620 Eigenvalues --- 0.33745 0.33798 0.33922 0.33945 0.33961 Eigenvalues --- 0.34019 0.34099 0.34218 0.34358 0.34413 Eigenvalues --- 0.34689 0.34982 0.35117 0.35131 0.35138 Eigenvalues --- 0.35167 0.35198 0.35643 0.36926 0.41456 Eigenvalues --- 0.41561 0.45538 0.45833 0.46799 0.59945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.23034053D-06 EMin= 5.45852993D-04 Quartic linear search produced a step of -0.03018. Iteration 1 RMS(Cart)= 0.00440444 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52623 0.00004 0.00002 0.00008 0.00010 2.52634 R2 2.84053 0.00000 0.00000 -0.00003 -0.00003 2.84050 R3 2.05978 0.00011 0.00002 0.00015 0.00017 2.05994 R4 2.86127 -0.00002 0.00003 0.00010 0.00013 2.86140 R5 2.06903 -0.00004 -0.00002 -0.00012 -0.00014 2.06889 R6 2.08520 0.00001 -0.00003 -0.00001 -0.00004 2.08516 R7 2.92934 0.00000 -0.00001 -0.00014 -0.00014 2.92919 R8 3.63037 -0.00008 0.00002 0.00012 0.00014 3.63051 R9 2.07476 -0.00001 -0.00001 0.00000 -0.00001 2.07475 R10 2.07126 -0.00001 0.00001 -0.00002 -0.00001 2.07125 R11 2.07115 0.00000 0.00000 0.00000 0.00000 2.07114 R12 3.58477 -0.00004 0.00002 -0.00013 -0.00011 3.58466 R13 3.58040 -0.00002 -0.00003 0.00000 -0.00003 3.58037 R14 3.58842 0.00001 0.00000 -0.00004 -0.00004 3.58838 R15 2.07249 -0.00001 0.00000 -0.00001 -0.00001 2.07247 R16 2.07046 0.00000 0.00000 -0.00009 -0.00008 2.07037 R17 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R18 2.07199 -0.00001 0.00000 -0.00004 -0.00004 2.07195 R19 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R20 2.06932 0.00004 0.00001 0.00007 0.00008 2.06940 R21 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R22 2.65823 0.00001 0.00000 -0.00002 -0.00001 2.65822 R23 2.63655 0.00000 0.00000 -0.00001 -0.00001 2.63654 R24 2.05747 0.00000 0.00000 0.00002 0.00002 2.05749 R25 2.63881 0.00000 0.00000 0.00002 0.00002 2.63883 R26 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05477 R27 2.63640 0.00000 0.00000 -0.00002 -0.00002 2.63638 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63974 0.00000 0.00000 0.00001 0.00001 2.63975 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05515 0.00000 0.00000 -0.00002 -0.00002 2.05513 R32 2.07639 0.00000 0.00001 0.00001 0.00001 2.07641 R33 2.07622 0.00001 0.00001 0.00001 0.00002 2.07624 R34 2.07016 0.00000 0.00000 0.00001 0.00001 2.07017 A1 2.17758 -0.00001 0.00001 -0.00018 -0.00017 2.17742 A2 2.08969 -0.00003 -0.00004 -0.00003 -0.00007 2.08962 A3 2.01589 0.00004 0.00003 0.00021 0.00024 2.01613 A4 2.24473 -0.00016 -0.00017 -0.00016 -0.00032 2.24441 A5 2.04258 0.00008 0.00006 -0.00001 0.00006 2.04264 A6 1.99466 0.00008 0.00014 0.00016 0.00031 1.99497 A7 1.85859 0.00005 0.00004 0.00043 0.00049 1.85908 A8 1.91635 0.00016 0.00044 0.00051 0.00095 1.91730 A9 2.06437 -0.00024 -0.00052 -0.00106 -0.00157 2.06280 A10 1.85260 -0.00006 0.00096 -0.00053 0.00043 1.85304 A11 1.80007 0.00007 -0.00093 0.00124 0.00032 1.80039 A12 1.95362 0.00002 0.00006 -0.00046 -0.00040 1.95322 A13 1.93800 -0.00001 0.00001 0.00014 0.00015 1.93815 A14 1.94643 0.00001 -0.00001 -0.00006 -0.00007 1.94636 A15 1.93739 0.00000 -0.00001 -0.00005 -0.00006 1.93734 A16 1.87914 0.00000 0.00001 -0.00002 -0.00001 1.87913 A17 1.87099 0.00000 0.00000 0.00007 0.00007 1.87106 A18 1.88897 -0.00001 0.00000 -0.00009 -0.00009 1.88888 A19 1.96757 -0.00002 0.00009 -0.00043 -0.00034 1.96723 A20 1.92960 -0.00003 -0.00013 -0.00022 -0.00035 1.92926 A21 1.85711 0.00003 0.00001 0.00033 0.00035 1.85746 A22 1.92077 0.00000 -0.00008 -0.00027 -0.00035 1.92041 A23 1.89517 0.00001 -0.00003 0.00030 0.00027 1.89544 A24 1.89078 0.00003 0.00015 0.00035 0.00050 1.89128 A25 1.93186 0.00001 -0.00005 0.00012 0.00008 1.93194 A26 1.94966 -0.00008 -0.00002 -0.00068 -0.00069 1.94896 A27 1.95626 0.00000 0.00006 -0.00003 0.00003 1.95629 A28 1.87387 0.00003 -0.00003 0.00034 0.00031 1.87418 A29 1.87752 0.00001 0.00000 0.00013 0.00014 1.87766 A30 1.87075 0.00004 0.00003 0.00015 0.00019 1.87094 A31 1.93154 0.00001 0.00006 0.00014 0.00020 1.93174 A32 1.94570 0.00000 0.00004 0.00000 0.00004 1.94574 A33 1.94874 -0.00006 -0.00016 -0.00048 -0.00064 1.94810 A34 1.87542 0.00000 0.00002 0.00013 0.00015 1.87557 A35 1.88682 0.00002 0.00002 0.00012 0.00014 1.88696 A36 1.87253 0.00002 0.00001 0.00012 0.00013 1.87266 A37 2.10430 0.00001 0.00001 -0.00012 -0.00011 2.10419 A38 2.13393 -0.00001 -0.00001 0.00013 0.00012 2.13404 A39 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 A40 2.12331 0.00000 0.00000 0.00000 0.00000 2.12332 A41 2.09157 0.00000 0.00000 -0.00003 -0.00004 2.09154 A42 2.06829 0.00000 0.00000 0.00003 0.00003 2.06833 A43 2.09390 0.00000 0.00000 -0.00001 -0.00001 2.09390 A44 2.09372 0.00000 0.00000 -0.00003 -0.00003 2.09369 A45 2.09556 0.00000 0.00000 0.00004 0.00004 2.09559 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09767 0.00001 0.00000 0.00005 0.00006 2.09773 A48 2.09841 -0.00001 0.00000 -0.00005 -0.00006 2.09836 A49 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A50 2.09566 0.00000 0.00000 -0.00001 -0.00001 2.09565 A51 2.09250 0.00000 0.00000 0.00001 0.00001 2.09251 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09056 0.00000 0.00000 0.00001 0.00001 2.09057 A54 2.07053 0.00000 0.00000 -0.00001 -0.00001 2.07052 A55 1.94352 0.00000 0.00000 0.00011 0.00011 1.94364 A56 1.94484 0.00001 0.00001 0.00006 0.00006 1.94491 A57 1.94512 -0.00002 0.00000 -0.00012 -0.00013 1.94500 A58 1.85918 -0.00001 -0.00001 -0.00009 -0.00010 1.85909 A59 1.88344 0.00001 0.00000 0.00010 0.00010 1.88354 A60 1.88404 0.00000 0.00000 -0.00006 -0.00006 1.88398 D1 -3.09468 -0.00002 -0.00055 -0.00087 -0.00142 -3.09610 D2 -0.00945 -0.00003 0.00071 -0.00084 -0.00013 -0.00958 D3 0.04106 -0.00003 -0.00061 -0.00134 -0.00195 0.03911 D4 3.12629 -0.00003 0.00065 -0.00131 -0.00066 3.12563 D5 2.09658 0.00000 -0.00007 0.00033 0.00026 2.09684 D6 -2.11341 0.00000 -0.00007 0.00033 0.00026 -2.11315 D7 -0.00758 -0.00001 -0.00007 0.00021 0.00014 -0.00744 D8 -1.03939 0.00000 -0.00001 0.00079 0.00078 -1.03861 D9 1.03381 0.00000 -0.00001 0.00078 0.00077 1.03458 D10 3.13964 0.00000 -0.00001 0.00067 0.00066 3.14030 D11 -2.44346 -0.00001 0.00000 0.00000 0.00000 -2.44346 D12 1.84121 -0.00005 -0.00138 0.00014 -0.00123 1.83997 D13 -0.42995 -0.00002 -0.00143 0.00128 -0.00015 -0.43010 D14 0.75321 -0.00001 -0.00123 -0.00002 -0.00125 0.75196 D15 -1.24531 -0.00004 -0.00261 0.00012 -0.00249 -1.24780 D16 2.76672 -0.00001 -0.00267 0.00126 -0.00140 2.76532 D17 0.92486 0.00009 0.00047 0.00090 0.00136 0.92622 D18 3.02066 0.00010 0.00048 0.00093 0.00141 3.02207 D19 -1.15466 0.00009 0.00047 0.00075 0.00121 -1.15345 D20 -1.07749 -0.00001 -0.00034 0.00043 0.00010 -1.07739 D21 1.01831 -0.00001 -0.00032 0.00047 0.00015 1.01846 D22 3.12618 -0.00001 -0.00034 0.00028 -0.00005 3.12613 D23 -3.02907 -0.00008 0.00020 -0.00052 -0.00032 -3.02939 D24 -0.93327 -0.00007 0.00021 -0.00048 -0.00027 -0.93354 D25 1.17460 -0.00008 0.00020 -0.00067 -0.00048 1.17413 D26 1.27977 -0.00001 0.00081 0.00001 0.00082 1.28059 D27 -0.87840 0.00003 0.00094 0.00084 0.00179 -0.87661 D28 -2.92788 0.00000 0.00082 0.00035 0.00118 -2.92670 D29 -2.95854 -0.00002 -0.00005 0.00088 0.00082 -2.95772 D30 1.16648 0.00002 0.00008 0.00171 0.00179 1.16827 D31 -0.88300 -0.00001 -0.00004 0.00122 0.00118 -0.88183 D32 -0.97423 -0.00004 0.00058 0.00074 0.00132 -0.97291 D33 -3.13240 0.00001 0.00072 0.00157 0.00229 -3.13011 D34 1.10130 -0.00003 0.00060 0.00108 0.00168 1.10298 D35 2.99645 0.00004 -0.00038 0.01115 0.01077 3.00722 D36 -1.19959 0.00004 -0.00046 0.01121 0.01075 -1.18884 D37 0.90029 0.00003 -0.00039 0.01091 0.01052 0.91081 D38 -1.12368 -0.00002 -0.00054 0.01035 0.00981 -1.11387 D39 0.96346 -0.00002 -0.00062 0.01041 0.00979 0.97325 D40 3.06334 -0.00003 -0.00055 0.01011 0.00956 3.07291 D41 0.94322 0.00002 -0.00043 0.01080 0.01037 0.95359 D42 3.03036 0.00001 -0.00051 0.01086 0.01035 3.04071 D43 -1.15294 0.00000 -0.00044 0.01056 0.01012 -1.14282 D44 -3.09239 -0.00003 -0.00027 0.00270 0.00243 -3.08996 D45 -1.00611 -0.00002 -0.00017 0.00295 0.00278 -1.00334 D46 1.08810 -0.00003 -0.00023 0.00277 0.00254 1.09064 D47 1.00587 0.00002 -0.00023 0.00360 0.00336 1.00923 D48 3.09214 0.00003 -0.00014 0.00385 0.00371 3.09585 D49 -1.09683 0.00002 -0.00020 0.00367 0.00348 -1.09335 D50 -1.06373 0.00000 -0.00024 0.00318 0.00294 -1.06078 D51 1.02255 0.00001 -0.00014 0.00343 0.00329 1.02584 D52 3.11676 0.00000 -0.00020 0.00326 0.00306 3.11982 D53 1.23666 -0.00001 0.00011 -0.00335 -0.00323 1.23343 D54 -1.89600 0.00000 0.00019 -0.00351 -0.00332 -1.89932 D55 -2.92419 -0.00001 0.00020 -0.00349 -0.00329 -2.92748 D56 0.22633 -0.00001 0.00028 -0.00366 -0.00338 0.22295 D57 -0.83843 0.00000 0.00018 -0.00345 -0.00327 -0.84170 D58 2.31209 0.00001 0.00025 -0.00361 -0.00336 2.30873 D59 -3.13148 0.00000 0.00007 -0.00007 0.00001 -3.13147 D60 0.01428 0.00000 0.00007 -0.00009 -0.00001 0.01427 D61 0.00163 0.00000 0.00000 0.00009 0.00009 0.00172 D62 -3.13580 0.00000 0.00000 0.00007 0.00007 -3.13573 D63 3.13150 0.00000 -0.00008 0.00006 -0.00002 3.13148 D64 -0.01252 0.00000 -0.00008 0.00016 0.00008 -0.01244 D65 -0.00145 0.00000 -0.00001 -0.00010 -0.00011 -0.00156 D66 3.13771 0.00000 -0.00001 0.00000 -0.00001 3.13771 D67 -0.00080 0.00000 0.00001 -0.00001 -0.00001 -0.00081 D68 -3.13992 0.00000 0.00000 -0.00006 -0.00006 -3.13998 D69 3.13668 0.00000 0.00001 0.00001 0.00001 3.13669 D70 -0.00244 0.00000 0.00000 -0.00005 -0.00004 -0.00248 D71 -0.00026 0.00000 -0.00001 -0.00006 -0.00007 -0.00033 D72 -3.14030 0.00000 -0.00001 -0.00009 -0.00010 -3.14040 D73 3.13885 0.00000 -0.00001 -0.00001 -0.00001 3.13884 D74 -0.00119 0.00000 -0.00001 -0.00004 -0.00004 -0.00123 D75 0.00043 0.00000 0.00000 0.00005 0.00005 0.00049 D76 -3.13979 0.00000 0.00000 -0.00001 0.00000 -3.13979 D77 3.14047 0.00000 0.00000 0.00008 0.00008 3.14056 D78 0.00025 0.00000 0.00000 0.00002 0.00003 0.00028 D79 0.00045 0.00000 0.00001 0.00003 0.00004 0.00049 D80 -3.13874 0.00000 0.00001 -0.00007 -0.00006 -3.13880 D81 3.14068 0.00000 0.00001 0.00009 0.00009 3.14077 D82 0.00148 0.00000 0.00000 -0.00001 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.027710 0.001800 NO RMS Displacement 0.004405 0.001200 NO Predicted change in Energy=-1.320354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580042 0.405389 0.610717 2 6 0 0.681185 -0.005928 0.776160 3 6 0 1.558061 0.107200 2.005410 4 1 0 2.568705 0.367293 1.646965 5 6 0 1.685933 -1.277566 2.690073 6 1 0 2.018033 -2.041754 1.975141 7 1 0 2.410289 -1.254149 3.512330 8 1 0 0.721269 -1.607421 3.092368 9 14 0 1.171228 1.499784 3.271116 10 6 0 -0.385036 1.146084 4.296421 11 1 0 -0.499046 1.887798 5.096187 12 1 0 -1.291512 1.184952 3.682323 13 1 0 -0.353445 0.155701 4.765335 14 6 0 1.003365 3.169523 2.391635 15 1 0 0.834641 3.974072 3.117160 16 1 0 1.910106 3.419488 1.828078 17 1 0 0.168853 3.169932 1.682562 18 6 0 2.661988 1.588628 4.443944 19 6 0 3.898795 2.089798 3.993405 20 6 0 5.012014 2.154285 4.831947 21 6 0 4.915579 1.716238 6.154360 22 6 0 3.702095 1.216338 6.627542 23 6 0 2.592993 1.155482 5.780484 24 1 0 1.657666 0.764183 6.173886 25 1 0 3.617622 0.874642 7.656335 26 1 0 5.780412 1.765897 6.811148 27 1 0 5.953234 2.547725 4.455631 28 1 0 3.999449 2.442062 2.968117 29 6 0 -1.392236 0.198278 -0.637016 30 1 0 -2.299319 -0.386823 -0.431612 31 1 0 -1.726947 1.154745 -1.061602 32 1 0 -0.817541 -0.329618 -1.405877 33 1 0 -1.089097 0.927270 1.421127 34 1 0 1.144580 -0.538900 -0.060386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336879 0.000000 3 C 2.570130 1.514188 0.000000 4 H 3.315097 2.111949 1.103419 0.000000 5 C 3.505809 2.507916 1.550062 2.138439 0.000000 6 H 3.821015 2.714646 2.197839 2.492880 1.097909 7 H 4.485031 3.469075 2.202357 2.476643 1.096060 8 H 3.450132 2.816240 2.195820 3.066220 1.096002 9 Si 3.367844 2.955016 1.921183 2.423499 2.883783 10 C 3.764448 3.854373 3.178622 4.043602 3.569782 11 H 4.724780 4.862281 4.117660 4.860058 4.536854 12 H 3.247872 3.708842 3.477592 4.439879 3.989201 13 H 4.168278 4.124330 3.357587 4.278781 3.243459 14 C 3.649559 3.577297 3.136029 3.295045 4.509054 15 H 4.584657 4.619981 4.088034 4.263485 5.337302 16 H 4.094826 3.788173 3.335661 3.127691 4.780753 17 H 3.058168 3.342176 3.378529 3.689898 4.805918 18 C 5.157950 4.463052 3.059368 3.053433 3.499116 19 C 5.860017 5.009566 3.655387 3.200304 4.234923 20 C 7.221392 6.314429 4.910159 4.393997 5.237179 21 C 7.915311 7.058398 5.574560 5.257764 5.603103 22 C 7.429436 6.697649 5.214515 5.177991 5.078201 23 C 6.112061 5.481528 4.052304 4.208065 4.036474 24 H 6.007073 5.539136 4.221107 4.634709 4.038129 25 H 8.214701 7.532255 6.063309 6.121287 5.746928 26 H 8.986195 8.097071 6.608679 6.240187 6.558253 27 H 7.877605 6.917669 5.592610 4.908964 5.996657 28 H 5.538692 4.669926 3.512657 2.845547 4.389225 29 C 1.503127 2.517507 3.961686 4.575389 4.766839 30 H 2.161010 3.238394 4.589391 5.346665 5.140094 31 H 2.161846 3.244015 4.614671 5.138973 5.624851 32 H 2.159465 2.666878 4.179853 4.612178 4.893137 33 H 1.090074 2.102556 2.832198 3.707303 3.764613 34 H 2.077590 1.094807 2.203616 2.400909 2.898916 6 7 8 9 10 6 H 0.000000 7 H 1.771197 0.000000 8 H 1.765910 1.775938 0.000000 9 Si 3.865117 3.029456 3.144700 0.000000 10 C 4.617943 3.766930 3.202412 1.896921 0.000000 11 H 5.614089 4.565595 4.209633 2.504247 1.096706 12 H 4.927392 4.436377 3.492374 2.516605 1.095594 13 H 4.270586 3.346031 2.657523 2.522672 1.096237 14 C 5.325452 4.775382 4.836300 1.894649 3.106473 15 H 6.236569 5.474771 5.582699 2.501818 3.297845 16 H 5.464288 4.992972 5.318043 2.512680 4.065558 17 H 5.537756 5.286264 5.011569 2.513495 3.351867 18 C 4.437268 3.002106 3.975912 1.898890 3.082526 19 C 4.967935 3.691756 4.957617 2.882610 4.397002 20 C 5.893387 4.486400 5.965489 4.197166 5.516467 21 C 6.323302 4.698936 6.165609 4.730762 5.645665 22 C 5.924193 4.180503 5.418153 4.213220 4.705709 23 C 5.003353 3.314246 4.285201 2.904632 3.327340 24 H 5.062866 3.424030 3.999637 3.033777 2.800599 25 H 6.583314 4.812710 5.948049 5.060216 5.232970 26 H 7.213922 5.600054 7.127658 5.817835 6.687359 27 H 6.534673 5.281715 6.818883 5.036748 6.493351 28 H 5.001662 4.059997 5.211546 2.996420 4.761057 29 C 4.844692 5.812556 4.651425 4.851676 5.123630 30 H 5.212560 6.203817 4.799193 5.414257 5.326216 31 H 5.784833 6.621204 5.556869 5.224071 5.523514 32 H 4.733199 5.955032 4.922898 5.401498 5.906010 33 H 4.333162 4.623572 3.534845 2.976458 2.968315 34 H 2.676726 3.857189 3.355710 3.905874 4.915349 11 12 13 14 15 11 H 0.000000 12 H 1.766638 0.000000 13 H 1.769413 1.764154 0.000000 14 C 3.348830 3.297098 4.069214 0.000000 15 H 3.169828 3.552341 4.325272 1.096427 0.000000 16 H 4.339427 4.322237 4.939984 1.096476 1.768027 17 H 3.707128 3.173619 4.343026 1.095077 1.774256 18 C 3.241459 4.046379 3.354014 3.076074 3.284797 19 C 4.538495 5.277765 4.734781 3.480660 3.702342 20 C 5.523823 6.480408 5.725987 4.801573 4.868528 21 C 5.519721 6.702328 5.668093 5.619213 5.565649 22 C 4.521668 5.797535 4.586957 5.388969 5.305674 23 C 3.250424 4.415035 3.272857 4.250598 4.257881 24 H 2.659953 3.883630 2.529592 4.529812 4.508252 25 H 4.952554 6.323659 4.964286 6.310141 6.160808 26 H 6.510571 7.754943 6.663504 6.657510 6.556083 27 H 6.517493 7.412253 6.752177 5.398881 5.479595 28 H 5.007230 5.484951 5.234991 3.136567 3.519273 29 C 6.043334 4.431744 5.501481 4.872364 5.771433 30 H 6.242712 4.517810 5.575752 5.614805 6.436838 31 H 6.321668 4.763963 6.069414 4.841361 5.654413 32 H 6.877151 5.329948 6.207638 5.475471 6.458274 33 H 3.844066 2.284814 3.510017 3.216827 3.982498 34 H 5.931325 4.786865 5.100405 4.448005 5.528089 16 17 18 19 20 16 H 0.000000 17 H 1.765054 0.000000 18 C 3.280263 4.042459 0.000000 19 C 3.226701 4.518756 1.408491 0.000000 20 C 4.499533 5.865695 2.448088 1.395194 0.000000 21 C 5.536302 6.681438 2.832045 2.417255 1.396410 22 C 5.576732 6.383820 2.447145 2.782139 2.412425 23 C 4.605819 5.169858 1.406668 2.402439 2.783701 24 H 5.099060 5.308125 2.163578 3.396235 3.871025 25 H 6.584863 7.269686 3.426728 3.869459 3.399850 26 H 6.522622 7.730672 3.919138 3.403684 2.158359 27 H 4.900090 6.444852 3.428163 2.155010 1.087337 28 H 2.573014 4.105595 2.166845 1.088778 2.140553 29 C 5.230521 4.080217 6.647252 7.281048 8.645805 30 H 6.108475 4.817895 7.231045 8.008186 9.360442 31 H 5.167927 3.896854 7.054222 7.620787 9.008140 32 H 5.652815 4.770563 7.071576 7.566350 8.891790 33 H 3.920711 2.584631 4.862659 5.731243 7.096676 34 H 4.452096 4.212522 5.207484 5.561383 6.793027 21 22 23 24 25 21 C 0.000000 22 C 1.395114 0.000000 23 C 2.418395 1.396895 0.000000 24 H 3.394228 2.142414 1.087528 0.000000 25 H 2.156131 1.087339 2.155818 2.459936 0.000000 26 H 1.087093 2.157574 3.405071 4.290287 2.487234 27 H 2.157261 3.399619 3.871019 4.958358 4.301021 28 H 3.393856 3.870686 3.397472 4.310010 4.958022 29 C 9.392311 8.930982 7.614631 7.484019 9.712662 30 H 9.992629 9.403124 8.056275 7.785573 10.100315 31 H 9.823875 9.412822 8.091726 7.997527 10.229629 32 H 9.706254 9.346277 8.092036 8.048345 10.160934 33 H 7.686487 7.081372 5.710855 5.491814 7.812412 34 H 7.611120 7.372253 6.251768 6.389635 8.225680 26 27 28 29 30 26 H 0.000000 27 H 2.487886 0.000000 28 H 4.289279 2.457873 0.000000 29 C 10.458463 9.241801 6.863076 0.000000 30 H 11.062270 10.030022 7.696442 1.098787 0.000000 31 H 10.895601 9.558527 7.119510 1.098697 1.760946 32 H 10.744471 9.406368 7.072300 1.095489 1.774297 33 H 8.771873 7.837634 5.530015 2.204377 2.573737 34 H 8.603546 7.283187 5.119399 2.703954 3.467185 31 32 33 34 31 H 0.000000 32 H 1.774507 0.000000 33 H 2.573431 3.105715 0.000000 34 H 3.480880 2.388318 3.055135 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2700987 0.3025402 0.2998525 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6722656757 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000353 -0.000309 0.000071 Rot= 1.000000 0.000001 0.000005 -0.000009 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938413138 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017502 -0.000082757 0.000026040 2 6 0.000033906 0.000090805 -0.000028383 3 6 -0.000029005 0.000061241 0.000022426 4 1 0.000016958 -0.000073976 -0.000012900 5 6 0.000001155 0.000003702 0.000010928 6 1 -0.000004806 0.000000055 -0.000000325 7 1 -0.000005808 -0.000001413 0.000003080 8 1 -0.000001479 -0.000004903 0.000001243 9 14 0.000005533 -0.000007664 0.000002450 10 6 0.000006571 -0.000009425 0.000001560 11 1 -0.000007713 0.000000787 -0.000005552 12 1 -0.000003925 0.000000099 -0.000005129 13 1 -0.000003317 0.000005943 0.000000157 14 6 -0.000002599 0.000002214 -0.000000379 15 1 0.000002703 0.000001328 -0.000000331 16 1 0.000004128 -0.000000193 -0.000003693 17 1 0.000007333 -0.000000849 -0.000003740 18 6 0.000002478 0.000003391 0.000002038 19 6 -0.000004167 -0.000002459 -0.000002957 20 6 0.000003613 -0.000001955 0.000003924 21 6 0.000002526 0.000002987 -0.000003505 22 6 -0.000010568 -0.000003095 -0.000001490 23 6 -0.000000807 -0.000004287 0.000005232 24 1 -0.000002117 0.000004066 -0.000000805 25 1 -0.000001835 0.000001769 0.000001154 26 1 -0.000000787 0.000000014 0.000000063 27 1 0.000002284 -0.000001017 0.000002713 28 1 0.000002465 -0.000000314 0.000001669 29 6 -0.000013843 -0.000012875 -0.000005043 30 1 0.000004365 0.000003263 -0.000002662 31 1 0.000004529 0.000003928 -0.000001460 32 1 0.000003463 0.000003552 0.000001721 33 1 0.000000502 0.000014571 -0.000003143 34 1 0.000005769 0.000003469 -0.000004898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090805 RMS 0.000017413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057166 RMS 0.000007785 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 45 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-06 DEPred=-1.32D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.1794D+00 1.0160D-01 Trust test= 1.07D+00 RLast= 3.39D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00049 0.00082 0.00146 0.00254 0.00278 Eigenvalues --- 0.00412 0.01032 0.01203 0.01981 0.02017 Eigenvalues --- 0.02098 0.02135 0.02165 0.02411 0.02500 Eigenvalues --- 0.02535 0.02642 0.02724 0.02767 0.02980 Eigenvalues --- 0.03275 0.03545 0.03735 0.04188 0.04323 Eigenvalues --- 0.04841 0.05128 0.05302 0.05354 0.05437 Eigenvalues --- 0.07013 0.07136 0.08286 0.08721 0.11573 Eigenvalues --- 0.11960 0.12188 0.12437 0.12690 0.12949 Eigenvalues --- 0.13804 0.14028 0.14170 0.14264 0.14705 Eigenvalues --- 0.14820 0.15138 0.15674 0.15824 0.16011 Eigenvalues --- 0.16022 0.16106 0.16128 0.16611 0.16790 Eigenvalues --- 0.17137 0.18285 0.18870 0.19227 0.19495 Eigenvalues --- 0.19798 0.21649 0.21893 0.22081 0.23316 Eigenvalues --- 0.28164 0.32016 0.32176 0.33394 0.33619 Eigenvalues --- 0.33745 0.33797 0.33926 0.33946 0.33978 Eigenvalues --- 0.34023 0.34094 0.34213 0.34352 0.34419 Eigenvalues --- 0.34687 0.34987 0.35118 0.35131 0.35144 Eigenvalues --- 0.35168 0.35211 0.35624 0.36940 0.41456 Eigenvalues --- 0.41561 0.45541 0.45834 0.46799 0.59945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.99013876D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07090 -0.07090 Iteration 1 RMS(Cart)= 0.00116992 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52634 0.00000 0.00001 -0.00001 0.00000 2.52634 R2 2.84050 0.00001 0.00000 0.00002 0.00002 2.84052 R3 2.05994 0.00001 0.00001 0.00000 0.00001 2.05995 R4 2.86140 0.00000 0.00001 0.00000 0.00001 2.86141 R5 2.06889 0.00000 -0.00001 0.00002 0.00001 2.06890 R6 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 R7 2.92919 0.00001 -0.00001 0.00006 0.00005 2.92924 R8 3.63051 -0.00002 0.00001 -0.00006 -0.00005 3.63046 R9 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 R10 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R11 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 R12 3.58466 0.00000 -0.00001 0.00000 0.00000 3.58466 R13 3.58037 0.00000 0.00000 0.00002 0.00002 3.58039 R14 3.58838 0.00000 0.00000 -0.00002 -0.00002 3.58836 R15 2.07247 0.00000 0.00000 -0.00001 -0.00001 2.07247 R16 2.07037 0.00001 -0.00001 0.00001 0.00000 2.07038 R17 2.07159 0.00000 0.00000 0.00000 0.00000 2.07158 R18 2.07195 0.00000 0.00000 0.00001 0.00000 2.07195 R19 2.07204 0.00000 0.00000 0.00002 0.00002 2.07205 R20 2.06940 0.00000 0.00001 -0.00002 -0.00001 2.06938 R21 2.66166 0.00000 0.00000 0.00001 0.00001 2.66167 R22 2.65822 0.00000 0.00000 0.00000 -0.00001 2.65821 R23 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R24 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R25 2.63883 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63638 0.00001 0.00000 0.00002 0.00002 2.63640 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63975 0.00000 0.00000 -0.00001 -0.00001 2.63974 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05513 0.00000 0.00000 -0.00001 -0.00001 2.05512 R32 2.07641 0.00000 0.00000 -0.00001 -0.00001 2.07639 R33 2.07624 0.00000 0.00000 0.00001 0.00001 2.07624 R34 2.07017 0.00000 0.00000 -0.00001 -0.00001 2.07017 A1 2.17742 0.00000 -0.00001 0.00001 0.00000 2.17742 A2 2.08962 0.00000 -0.00001 0.00005 0.00005 2.08967 A3 2.01613 0.00000 0.00002 -0.00007 -0.00005 2.01608 A4 2.24441 0.00000 -0.00002 0.00011 0.00009 2.24450 A5 2.04264 0.00000 0.00000 -0.00005 -0.00005 2.04260 A6 1.99497 0.00000 0.00002 -0.00006 -0.00004 1.99493 A7 1.85908 0.00000 0.00003 -0.00008 -0.00004 1.85904 A8 1.91730 0.00000 0.00007 -0.00008 -0.00001 1.91729 A9 2.06280 0.00000 -0.00011 0.00014 0.00003 2.06283 A10 1.85304 -0.00002 0.00003 -0.00001 0.00002 1.85305 A11 1.80039 0.00002 0.00002 0.00021 0.00023 1.80062 A12 1.95322 -0.00001 -0.00003 -0.00017 -0.00020 1.95302 A13 1.93815 0.00000 0.00001 -0.00004 -0.00003 1.93812 A14 1.94636 0.00000 0.00000 0.00004 0.00003 1.94639 A15 1.93734 0.00001 0.00000 0.00002 0.00002 1.93735 A16 1.87913 0.00000 0.00000 0.00001 0.00001 1.87915 A17 1.87106 0.00000 0.00001 -0.00003 -0.00002 1.87104 A18 1.88888 0.00000 -0.00001 0.00000 -0.00001 1.88887 A19 1.96723 -0.00001 -0.00002 -0.00028 -0.00031 1.96692 A20 1.92926 0.00000 -0.00002 0.00009 0.00007 1.92932 A21 1.85746 0.00000 0.00002 0.00000 0.00002 1.85748 A22 1.92041 0.00001 -0.00002 0.00017 0.00015 1.92056 A23 1.89544 0.00001 0.00002 0.00016 0.00018 1.89561 A24 1.89128 -0.00001 0.00004 -0.00014 -0.00010 1.89118 A25 1.93194 0.00001 0.00001 0.00015 0.00016 1.93210 A26 1.94896 0.00000 -0.00005 -0.00001 -0.00006 1.94891 A27 1.95629 0.00000 0.00000 -0.00005 -0.00005 1.95624 A28 1.87418 0.00000 0.00002 -0.00001 0.00001 1.87419 A29 1.87766 0.00000 0.00001 -0.00001 0.00000 1.87765 A30 1.87094 0.00000 0.00001 -0.00008 -0.00006 1.87087 A31 1.93174 0.00000 0.00001 -0.00001 0.00001 1.93175 A32 1.94574 0.00000 0.00000 -0.00012 -0.00012 1.94562 A33 1.94810 0.00000 -0.00005 0.00016 0.00011 1.94821 A34 1.87557 0.00000 0.00001 -0.00002 -0.00001 1.87556 A35 1.88696 0.00000 0.00001 0.00003 0.00004 1.88700 A36 1.87266 0.00000 0.00001 -0.00003 -0.00002 1.87264 A37 2.10419 0.00000 -0.00001 -0.00007 -0.00008 2.10411 A38 2.13404 0.00000 0.00001 0.00005 0.00006 2.13411 A39 2.04492 0.00000 0.00000 0.00002 0.00002 2.04494 A40 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A41 2.09154 0.00000 0.00000 0.00002 0.00002 2.09155 A42 2.06833 0.00000 0.00000 -0.00002 -0.00001 2.06831 A43 2.09390 0.00000 0.00000 -0.00001 -0.00001 2.09388 A44 2.09369 0.00000 0.00000 0.00002 0.00002 2.09371 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08710 0.00000 0.00000 0.00001 0.00001 2.08711 A47 2.09773 0.00000 0.00000 -0.00002 -0.00001 2.09771 A48 2.09836 0.00000 0.00000 0.00001 0.00000 2.09836 A49 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A50 2.09565 0.00000 0.00000 -0.00001 -0.00001 2.09563 A51 2.09251 0.00000 0.00000 0.00001 0.00001 2.09252 A52 2.12210 0.00000 0.00000 -0.00002 -0.00002 2.12208 A53 2.09057 0.00000 0.00000 -0.00001 -0.00001 2.09055 A54 2.07052 0.00000 0.00000 0.00003 0.00003 2.07055 A55 1.94364 0.00000 0.00001 0.00004 0.00004 1.94368 A56 1.94491 -0.00001 0.00000 -0.00006 -0.00005 1.94486 A57 1.94500 0.00000 -0.00001 -0.00001 -0.00002 1.94498 A58 1.85909 0.00000 -0.00001 0.00002 0.00002 1.85910 A59 1.88354 0.00000 0.00001 0.00002 0.00003 1.88357 A60 1.88398 0.00000 0.00000 -0.00001 -0.00002 1.88397 D1 -3.09610 0.00002 -0.00010 0.00009 -0.00001 -3.09611 D2 -0.00958 -0.00001 -0.00001 0.00004 0.00003 -0.00955 D3 0.03911 0.00002 -0.00014 0.00041 0.00028 0.03939 D4 3.12563 -0.00001 -0.00005 0.00036 0.00031 3.12594 D5 2.09684 0.00000 0.00002 -0.00001 0.00001 2.09685 D6 -2.11315 0.00000 0.00002 0.00001 0.00003 -2.11312 D7 -0.00744 0.00000 0.00001 -0.00005 -0.00004 -0.00748 D8 -1.03861 0.00000 0.00006 -0.00032 -0.00026 -1.03887 D9 1.03458 0.00000 0.00005 -0.00030 -0.00025 1.03434 D10 3.14030 -0.00001 0.00005 -0.00036 -0.00031 3.13998 D11 -2.44346 -0.00006 0.00000 0.00000 0.00000 -2.44346 D12 1.83997 -0.00003 -0.00009 0.00010 0.00001 1.83998 D13 -0.43010 -0.00002 -0.00001 0.00029 0.00028 -0.42982 D14 0.75196 -0.00003 -0.00009 0.00005 -0.00004 0.75192 D15 -1.24780 -0.00001 -0.00018 0.00015 -0.00003 -1.24782 D16 2.76532 0.00000 -0.00010 0.00034 0.00024 2.76556 D17 0.92622 -0.00001 0.00010 0.00008 0.00018 0.92640 D18 3.02207 0.00000 0.00010 0.00010 0.00020 3.02226 D19 -1.15345 0.00000 0.00009 0.00013 0.00021 -1.15323 D20 -1.07739 0.00001 0.00001 0.00022 0.00022 -1.07716 D21 1.01846 0.00001 0.00001 0.00023 0.00024 1.01870 D22 3.12613 0.00001 0.00000 0.00027 0.00026 3.12639 D23 -3.02939 -0.00001 -0.00002 0.00006 0.00004 -3.02935 D24 -0.93354 -0.00001 -0.00002 0.00007 0.00006 -0.93349 D25 1.17413 0.00000 -0.00003 0.00011 0.00008 1.17420 D26 1.28059 -0.00001 0.00006 0.00028 0.00034 1.28093 D27 -0.87661 -0.00001 0.00013 0.00020 0.00032 -0.87628 D28 -2.92670 -0.00001 0.00008 0.00031 0.00039 -2.92631 D29 -2.95772 0.00001 0.00006 0.00041 0.00047 -2.95725 D30 1.16827 0.00001 0.00013 0.00033 0.00045 1.16872 D31 -0.88183 0.00001 0.00008 0.00044 0.00052 -0.88130 D32 -0.97291 0.00000 0.00009 0.00043 0.00053 -0.97238 D33 -3.13011 0.00000 0.00016 0.00035 0.00051 -3.12960 D34 1.10298 0.00000 0.00012 0.00046 0.00058 1.10356 D35 3.00722 0.00000 0.00076 0.00247 0.00324 3.01046 D36 -1.18884 0.00000 0.00076 0.00256 0.00332 -1.18552 D37 0.91081 0.00000 0.00075 0.00242 0.00317 0.91398 D38 -1.11387 0.00000 0.00070 0.00252 0.00321 -1.11066 D39 0.97325 0.00000 0.00069 0.00260 0.00330 0.97655 D40 3.07291 0.00000 0.00068 0.00246 0.00314 3.07605 D41 0.95359 0.00000 0.00074 0.00254 0.00328 0.95687 D42 3.04071 0.00000 0.00073 0.00263 0.00336 3.04408 D43 -1.14282 0.00000 0.00072 0.00249 0.00321 -1.13961 D44 -3.08996 0.00000 0.00017 -0.00013 0.00004 -3.08992 D45 -1.00334 0.00000 0.00020 -0.00025 -0.00005 -1.00339 D46 1.09064 -0.00001 0.00018 -0.00027 -0.00009 1.09055 D47 1.00923 0.00001 0.00024 0.00004 0.00028 1.00951 D48 3.09585 0.00001 0.00026 -0.00007 0.00019 3.09604 D49 -1.09335 0.00000 0.00025 -0.00009 0.00016 -1.09320 D50 -1.06078 0.00000 0.00021 -0.00016 0.00005 -1.06074 D51 1.02584 0.00000 0.00023 -0.00028 -0.00005 1.02579 D52 3.11982 0.00000 0.00022 -0.00030 -0.00008 3.11974 D53 1.23343 0.00000 -0.00023 -0.00067 -0.00090 1.23253 D54 -1.89932 0.00000 -0.00024 -0.00065 -0.00089 -1.90021 D55 -2.92748 -0.00001 -0.00023 -0.00092 -0.00116 -2.92863 D56 0.22295 -0.00001 -0.00024 -0.00090 -0.00114 0.22181 D57 -0.84170 0.00000 -0.00023 -0.00071 -0.00094 -0.84264 D58 2.30873 0.00000 -0.00024 -0.00069 -0.00093 2.30780 D59 -3.13147 0.00000 0.00000 0.00002 0.00002 -3.13145 D60 0.01427 0.00000 0.00000 0.00001 0.00001 0.01428 D61 0.00172 0.00000 0.00001 0.00000 0.00001 0.00173 D62 -3.13573 0.00000 0.00001 0.00000 0.00000 -3.13573 D63 3.13148 0.00000 0.00000 0.00000 -0.00001 3.13147 D64 -0.01244 0.00000 0.00001 -0.00005 -0.00004 -0.01248 D65 -0.00156 0.00000 -0.00001 0.00002 0.00001 -0.00155 D66 3.13771 0.00000 0.00000 -0.00003 -0.00003 3.13768 D67 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D68 -3.13998 0.00000 0.00000 0.00001 0.00000 -3.13998 D69 3.13669 0.00000 0.00000 -0.00001 -0.00001 3.13669 D70 -0.00248 0.00000 0.00000 0.00001 0.00001 -0.00247 D71 -0.00033 0.00000 0.00000 0.00001 0.00000 -0.00033 D72 -3.14040 0.00000 -0.00001 0.00001 0.00000 -3.14040 D73 3.13884 0.00000 0.00000 -0.00001 -0.00001 3.13883 D74 -0.00123 0.00000 0.00000 -0.00001 -0.00001 -0.00125 D75 0.00049 0.00000 0.00000 0.00000 0.00001 0.00050 D76 -3.13979 0.00000 0.00000 0.00002 0.00002 -3.13977 D77 3.14056 0.00000 0.00001 0.00001 0.00001 3.14057 D78 0.00028 0.00000 0.00000 0.00002 0.00002 0.00030 D79 0.00049 0.00000 0.00000 -0.00002 -0.00002 0.00047 D80 -3.13880 0.00000 0.00000 0.00002 0.00002 -3.13879 D81 3.14077 0.00000 0.00001 -0.00003 -0.00002 3.14075 D82 0.00148 0.00000 0.00000 0.00001 0.00001 0.00149 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008636 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-4.535843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579809 0.405912 0.610403 2 6 0 0.681275 -0.005711 0.776168 3 6 0 1.557984 0.107177 2.005566 4 1 0 2.568741 0.366990 1.647241 5 6 0 1.685365 -1.277653 2.690244 6 1 0 2.017548 -2.041867 1.975376 7 1 0 2.409440 -1.254431 3.512755 8 1 0 0.720508 -1.607361 3.092190 9 14 0 1.171088 1.499538 3.271460 10 6 0 -0.385064 1.144966 4.296629 11 1 0 -0.501295 1.888247 5.094613 12 1 0 -1.291193 1.180381 3.681806 13 1 0 -0.351650 0.155730 4.767827 14 6 0 1.002851 3.169420 2.392299 15 1 0 0.834127 3.973823 3.117988 16 1 0 1.909567 3.419545 1.828756 17 1 0 0.168339 3.169913 1.683237 18 6 0 2.661991 1.588589 4.444069 19 6 0 3.898884 2.089074 3.992989 20 6 0 5.012279 2.153716 4.831286 21 6 0 4.915919 1.716532 6.153986 22 6 0 3.702348 1.217330 6.627703 23 6 0 2.593077 1.156298 5.780887 24 1 0 1.657677 0.765581 6.174681 25 1 0 3.617955 0.876330 7.656733 26 1 0 5.780888 1.766313 6.810584 27 1 0 5.953568 2.546611 4.454569 28 1 0 3.999481 2.440668 2.967464 29 6 0 -1.391752 0.198970 -0.637533 30 1 0 -2.299042 -0.385887 -0.432384 31 1 0 -1.726074 1.155542 -1.062201 32 1 0 -0.816970 -0.329049 -1.406240 33 1 0 -1.088894 0.928180 1.420553 34 1 0 1.144714 -0.538788 -0.060293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336879 0.000000 3 C 2.570191 1.514193 0.000000 4 H 3.315104 2.111919 1.103417 0.000000 5 C 3.505873 2.507931 1.550086 2.138472 0.000000 6 H 3.821130 2.714711 2.197840 2.492805 1.097909 7 H 4.485086 3.469116 2.202402 2.476798 1.096060 8 H 3.450125 2.816164 2.195851 3.066253 1.096000 9 Si 3.367920 2.955025 1.921157 2.423672 2.883589 10 C 3.764623 3.854190 3.178271 4.043448 3.568786 11 H 4.723518 4.861534 4.117651 4.860424 4.537113 12 H 3.246442 3.706774 3.475537 4.438485 3.985602 13 H 4.171189 4.126298 3.358444 4.279179 3.243512 14 C 3.649239 3.577254 3.136091 3.295564 4.508998 15 H 4.584450 4.619975 4.088080 4.263945 5.337188 16 H 4.094308 3.788010 3.335663 3.128186 4.780805 17 H 3.057842 3.342225 3.378662 3.690475 4.805859 18 C 5.158003 4.463018 3.059365 3.053400 3.499293 19 C 5.859489 5.008899 3.654802 3.199592 4.234580 20 C 7.220950 6.313850 4.909702 4.393337 5.237052 21 C 7.915306 7.058275 5.574508 5.257496 5.603493 22 C 7.429883 6.697997 5.214872 5.178142 5.079050 23 C 6.112625 5.482012 4.052792 4.208400 4.037343 24 H 6.008069 5.540053 4.221961 4.635367 4.039414 25 H 8.215430 7.532878 6.063891 6.121624 5.748092 26 H 8.986178 8.096931 6.608619 6.239880 6.558677 27 H 7.876879 6.916795 5.591924 4.908044 5.996282 28 H 5.537677 4.668730 3.511600 2.844319 4.388382 29 C 1.503137 2.517516 3.961734 4.575361 4.766882 30 H 2.161044 3.238429 4.589483 5.346678 5.140190 31 H 2.161821 3.243985 4.614683 5.138903 5.624873 32 H 2.159459 2.666869 4.179847 4.612077 4.893129 33 H 1.090080 2.102589 2.832357 3.707373 3.764881 34 H 2.077564 1.094813 2.203596 2.400824 2.898910 6 7 8 9 10 6 H 0.000000 7 H 1.771205 0.000000 8 H 1.765894 1.775930 0.000000 9 Si 3.864955 3.029206 3.144516 0.000000 10 C 4.616997 3.765743 3.201291 1.896919 0.000000 11 H 5.614267 4.566298 4.209724 2.504366 1.096702 12 H 4.923672 4.433010 3.487993 2.516560 1.095596 13 H 4.270868 3.344754 2.658152 2.522630 1.096235 14 C 5.325500 4.775393 4.836032 1.894660 3.106638 15 H 6.236551 5.474678 5.582400 2.501836 3.298189 16 H 5.464447 4.993173 5.317886 2.512603 4.065641 17 H 5.537831 5.286255 5.011226 2.513586 3.352086 18 C 4.437338 3.002315 3.976309 1.898877 3.082708 19 C 4.967380 3.691625 4.957535 2.882538 4.397243 20 C 5.893009 4.486509 5.965690 4.197112 5.516770 21 C 6.323519 4.699485 6.166388 4.730729 5.645962 22 C 5.924953 4.181402 5.419419 4.213227 4.705962 23 C 5.004139 3.315081 4.286423 2.904667 3.327533 24 H 5.064131 3.425120 4.001361 3.033834 2.800679 25 H 6.584451 4.813856 5.949704 5.060254 5.233224 26 H 7.214167 5.600646 7.128505 5.817802 6.687676 27 H 6.533971 5.281645 6.818833 5.036688 6.493675 28 H 5.000542 4.059474 5.210927 2.996322 4.761277 29 C 4.844788 5.812601 4.651377 4.851789 5.123893 30 H 5.212727 6.203893 4.799198 5.414341 5.326385 31 H 5.784894 6.621229 5.556830 5.224222 5.524081 32 H 4.733240 5.955045 4.922783 5.401572 5.906096 33 H 4.333473 4.623791 3.535148 2.976546 2.968869 34 H 2.676758 3.857246 3.355585 3.905899 4.915081 11 12 13 14 15 11 H 0.000000 12 H 1.766646 0.000000 13 H 1.769406 1.764113 0.000000 14 C 3.347591 3.298749 4.069415 0.000000 15 H 3.168600 3.555023 4.325028 1.096429 0.000000 16 H 4.338543 4.323484 4.940013 1.096484 1.768026 17 H 3.705208 3.175334 4.344005 1.095070 1.774276 18 C 3.243360 4.046646 3.352602 3.075961 3.284649 19 C 4.540428 5.278206 4.733416 3.480857 3.702788 20 C 5.526238 6.480929 5.724308 4.801648 4.868792 21 C 5.522496 6.702789 5.666112 5.619010 5.565400 22 C 4.524500 5.797855 4.584870 5.388561 5.305002 23 C 3.252977 4.415232 3.270909 4.250178 4.257157 24 H 2.662346 3.883596 2.527558 4.529201 4.507153 25 H 4.955467 6.323941 4.962137 6.309620 6.159900 26 H 6.513467 7.755443 6.661445 6.657296 6.555823 27 H 6.519843 7.412847 6.750571 5.399115 5.480151 28 H 5.008684 5.485421 5.233984 3.137147 3.520325 29 C 6.041860 4.430572 5.504689 4.872123 5.771307 30 H 6.241095 4.516139 5.579236 5.614404 6.436533 31 H 6.320071 4.763962 6.072717 4.841106 5.654318 32 H 6.875838 5.328365 6.210526 5.475394 6.458287 33 H 3.842619 2.284249 3.513467 3.216030 3.981863 34 H 5.930675 4.784610 5.102176 4.448162 5.528254 16 17 18 19 20 16 H 0.000000 17 H 1.765041 0.000000 18 C 3.280000 4.042410 0.000000 19 C 3.226676 4.518864 1.408496 0.000000 20 C 4.499370 5.865716 2.448092 1.395195 0.000000 21 C 5.535885 6.681275 2.832027 2.417241 1.396406 22 C 5.576173 6.383537 2.447127 2.782137 2.412437 23 C 4.605302 5.169597 1.406665 2.402453 2.783724 24 H 5.098435 5.307731 2.163563 3.396236 3.871044 25 H 6.584212 7.269321 3.426717 3.869456 3.399854 26 H 6.522186 7.730491 3.919119 3.403668 2.158347 27 H 4.900086 6.444972 3.428176 2.155022 1.087339 28 H 2.573441 4.105933 2.166859 1.088779 2.140545 29 C 5.230047 4.079995 6.647297 7.280457 8.645266 30 H 6.107901 4.817420 7.231196 8.007724 9.360086 31 H 5.167323 3.896655 7.054194 7.620143 9.007493 32 H 5.652536 4.770581 7.071536 7.565598 8.891063 33 H 3.919732 2.583603 4.862811 5.730884 7.096432 34 H 4.452180 4.212799 5.207412 5.560594 6.792288 21 22 23 24 25 21 C 0.000000 22 C 1.395122 0.000000 23 C 2.418400 1.396891 0.000000 24 H 3.394242 2.142425 1.087523 0.000000 25 H 2.156131 1.087339 2.155819 2.459967 0.000000 26 H 1.087093 2.157582 3.405075 4.290304 2.487231 27 H 2.157258 3.399631 3.871044 4.958380 4.301021 28 H 3.393840 3.870684 3.397488 4.310012 4.958020 29 C 9.392254 8.931437 7.615212 7.485073 9.713436 30 H 9.992802 9.403819 8.057040 7.786835 10.101379 31 H 9.823652 9.413087 8.092152 7.998393 10.230172 32 H 9.706051 9.346644 8.092556 8.049376 10.161643 33 H 7.686655 7.081950 5.711520 5.492888 7.813262 34 H 7.610895 7.372566 6.252236 6.390571 8.226298 26 27 28 29 30 26 H 0.000000 27 H 2.487868 0.000000 28 H 4.289258 2.457877 0.000000 29 C 10.458383 9.240922 6.861968 0.000000 30 H 11.062451 10.029328 7.695438 1.098780 0.000000 31 H 10.895332 9.557548 7.118408 1.098701 1.760956 32 H 10.744229 9.405248 7.070985 1.095486 1.774306 33 H 8.772047 7.837145 5.529206 2.204357 2.573831 34 H 8.603287 7.282084 5.118023 2.703915 3.467173 31 32 33 34 31 H 0.000000 32 H 1.774499 0.000000 33 H 2.573278 3.105693 0.000000 34 H 3.480805 2.388256 3.055144 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2700974 0.3025335 0.2998577 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6737643420 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000084 0.000105 0.000072 Rot= 1.000000 -0.000009 -0.000010 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938413188 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022015 -0.000066192 0.000024142 2 6 0.000036936 0.000083449 -0.000034688 3 6 -0.000030971 0.000052542 0.000025322 4 1 0.000015973 -0.000070573 -0.000004316 5 6 0.000001304 -0.000000011 -0.000003897 6 1 -0.000002155 -0.000001751 0.000001652 7 1 -0.000002775 0.000000690 0.000001228 8 1 -0.000002080 -0.000000567 0.000001344 9 14 -0.000001774 -0.000003702 -0.000002365 10 6 0.000003096 -0.000001827 0.000001014 11 1 -0.000003008 0.000002316 -0.000001617 12 1 -0.000000521 0.000003064 -0.000003321 13 1 -0.000001151 0.000003178 -0.000000666 14 6 0.000002904 0.000001488 -0.000000916 15 1 0.000001328 0.000000107 -0.000001764 16 1 0.000001192 -0.000000139 -0.000001229 17 1 0.000002825 -0.000000740 -0.000002686 18 6 0.000002609 0.000000881 0.000001065 19 6 -0.000002696 -0.000001545 0.000000375 20 6 0.000000113 -0.000000888 0.000002099 21 6 -0.000001343 -0.000000134 0.000002063 22 6 -0.000002029 0.000000245 0.000000500 23 6 -0.000000277 0.000000502 0.000000707 24 1 -0.000002186 0.000001954 0.000000049 25 1 -0.000002317 0.000000838 0.000001185 26 1 -0.000001096 -0.000000395 0.000001658 27 1 0.000000374 -0.000002169 0.000002158 28 1 0.000000989 -0.000000745 0.000000329 29 6 -0.000002707 -0.000001449 -0.000005444 30 1 0.000002825 0.000001129 -0.000000306 31 1 0.000002460 0.000000113 -0.000001532 32 1 0.000002118 -0.000000373 0.000000345 33 1 0.000001403 0.000002579 -0.000002132 34 1 0.000002652 -0.000001876 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083449 RMS 0.000015628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055604 RMS 0.000006788 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 45 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.98D-08 DEPred=-4.54D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.02D-02 DXMaxT set to 7.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00049 0.00082 0.00140 0.00254 0.00280 Eigenvalues --- 0.00408 0.01023 0.01205 0.01990 0.02014 Eigenvalues --- 0.02098 0.02135 0.02165 0.02408 0.02502 Eigenvalues --- 0.02535 0.02640 0.02692 0.02745 0.02979 Eigenvalues --- 0.03274 0.03527 0.03715 0.04194 0.04300 Eigenvalues --- 0.04844 0.05127 0.05303 0.05355 0.05437 Eigenvalues --- 0.07015 0.07137 0.08189 0.08747 0.11550 Eigenvalues --- 0.11962 0.12193 0.12440 0.12766 0.12974 Eigenvalues --- 0.13812 0.14019 0.14173 0.14269 0.14692 Eigenvalues --- 0.14813 0.15136 0.15687 0.15808 0.16006 Eigenvalues --- 0.16021 0.16100 0.16136 0.16601 0.16801 Eigenvalues --- 0.17103 0.18308 0.18881 0.19276 0.19491 Eigenvalues --- 0.19826 0.21712 0.21900 0.22094 0.23330 Eigenvalues --- 0.28194 0.32005 0.32169 0.33393 0.33615 Eigenvalues --- 0.33747 0.33798 0.33926 0.33945 0.33973 Eigenvalues --- 0.34021 0.34098 0.34210 0.34359 0.34418 Eigenvalues --- 0.34660 0.34991 0.35118 0.35132 0.35143 Eigenvalues --- 0.35169 0.35211 0.35622 0.36946 0.41457 Eigenvalues --- 0.41559 0.45550 0.45843 0.46812 0.59943 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.02250226D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12253 -0.12901 0.00648 Iteration 1 RMS(Cart)= 0.00014404 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52634 0.00000 0.00000 0.00000 0.00000 2.52633 R2 2.84052 0.00000 0.00000 0.00001 0.00001 2.84053 R3 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R4 2.86141 0.00000 0.00000 0.00001 0.00001 2.86142 R5 2.06890 0.00000 0.00000 0.00000 0.00001 2.06890 R6 2.08516 0.00000 0.00000 0.00000 0.00000 2.08516 R7 2.92924 0.00000 0.00001 0.00000 0.00000 2.92924 R8 3.63046 0.00000 -0.00001 -0.00002 -0.00002 3.63044 R9 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 R10 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R11 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 R12 3.58466 0.00000 0.00000 -0.00001 -0.00001 3.58465 R13 3.58039 0.00000 0.00000 0.00001 0.00001 3.58040 R14 3.58836 0.00000 0.00000 0.00001 0.00001 3.58837 R15 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R16 2.07038 0.00000 0.00000 0.00000 0.00000 2.07038 R17 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R18 2.07195 0.00000 0.00000 0.00000 0.00000 2.07195 R19 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R20 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 R21 2.66167 0.00000 0.00000 -0.00001 0.00000 2.66167 R22 2.65821 0.00000 0.00000 0.00000 0.00000 2.65821 R23 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R24 2.05749 0.00000 0.00000 0.00000 0.00000 2.05750 R25 2.63883 0.00000 0.00000 0.00000 0.00000 2.63882 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63640 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R32 2.07639 0.00000 0.00000 0.00000 -0.00001 2.07639 R33 2.07624 0.00000 0.00000 0.00000 0.00000 2.07624 R34 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 A1 2.17742 0.00000 0.00000 0.00000 0.00000 2.17742 A2 2.08967 0.00000 0.00001 0.00000 0.00001 2.08968 A3 2.01608 0.00000 -0.00001 0.00000 -0.00001 2.01607 A4 2.24450 0.00000 0.00001 0.00001 0.00002 2.24452 A5 2.04260 0.00000 -0.00001 0.00000 0.00000 2.04260 A6 1.99493 0.00000 -0.00001 -0.00002 -0.00002 1.99491 A7 1.85904 0.00000 -0.00001 0.00000 -0.00001 1.85903 A8 1.91729 -0.00001 -0.00001 -0.00004 -0.00005 1.91724 A9 2.06283 0.00001 0.00001 0.00000 0.00002 2.06285 A10 1.85305 -0.00002 0.00000 -0.00002 -0.00002 1.85303 A11 1.80062 0.00002 0.00003 0.00002 0.00004 1.80066 A12 1.95302 0.00000 -0.00002 0.00004 0.00002 1.95304 A13 1.93812 0.00000 0.00000 0.00001 0.00001 1.93812 A14 1.94639 0.00000 0.00000 -0.00001 0.00000 1.94639 A15 1.93735 0.00000 0.00000 0.00000 0.00000 1.93736 A16 1.87915 0.00000 0.00000 0.00001 0.00001 1.87916 A17 1.87104 0.00000 0.00000 -0.00001 -0.00001 1.87103 A18 1.88887 0.00000 0.00000 -0.00001 -0.00001 1.88886 A19 1.96692 0.00000 -0.00004 0.00000 -0.00004 1.96688 A20 1.92932 0.00000 0.00001 -0.00004 -0.00003 1.92930 A21 1.85748 0.00000 0.00000 0.00004 0.00004 1.85752 A22 1.92056 0.00000 0.00002 -0.00001 0.00001 1.92057 A23 1.89561 0.00000 0.00002 0.00001 0.00003 1.89564 A24 1.89118 0.00000 -0.00002 0.00001 -0.00001 1.89117 A25 1.93210 0.00000 0.00002 0.00002 0.00004 1.93214 A26 1.94891 0.00000 0.00000 -0.00004 -0.00004 1.94886 A27 1.95624 0.00000 -0.00001 0.00001 0.00000 1.95624 A28 1.87419 0.00000 0.00000 -0.00001 -0.00001 1.87418 A29 1.87765 0.00000 0.00000 0.00000 0.00000 1.87766 A30 1.87087 0.00000 -0.00001 0.00001 0.00000 1.87088 A31 1.93175 0.00000 0.00000 0.00001 0.00001 1.93175 A32 1.94562 0.00000 -0.00002 0.00002 0.00000 1.94562 A33 1.94821 0.00000 0.00002 -0.00003 -0.00001 1.94820 A34 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A35 1.88700 0.00000 0.00000 0.00001 0.00001 1.88701 A36 1.87264 0.00000 0.00000 0.00000 -0.00001 1.87264 A37 2.10411 0.00000 -0.00001 0.00002 0.00001 2.10411 A38 2.13411 0.00000 0.00001 -0.00002 -0.00001 2.13410 A39 2.04494 0.00000 0.00000 0.00000 0.00000 2.04494 A40 2.12332 0.00000 0.00000 0.00000 0.00000 2.12331 A41 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A42 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A44 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A45 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A49 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09252 0.00000 0.00000 0.00000 0.00001 2.09252 A52 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A53 2.09055 0.00000 0.00000 0.00000 -0.00001 2.09055 A54 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 A55 1.94368 0.00000 0.00000 -0.00002 -0.00001 1.94366 A56 1.94486 0.00000 -0.00001 0.00000 0.00000 1.94485 A57 1.94498 0.00000 0.00000 0.00000 -0.00001 1.94497 A58 1.85910 0.00000 0.00000 0.00001 0.00001 1.85911 A59 1.88357 0.00000 0.00000 0.00001 0.00001 1.88358 A60 1.88397 0.00000 0.00000 0.00001 0.00001 1.88397 D1 -3.09611 0.00002 0.00001 0.00004 0.00004 -3.09606 D2 -0.00955 -0.00001 0.00000 -0.00001 0.00000 -0.00955 D3 0.03939 0.00002 0.00005 0.00004 0.00009 0.03947 D4 3.12594 -0.00001 0.00004 0.00000 0.00004 3.12598 D5 2.09685 0.00000 0.00000 -0.00001 -0.00001 2.09684 D6 -2.11312 0.00000 0.00000 -0.00001 -0.00001 -2.11313 D7 -0.00748 0.00000 -0.00001 0.00000 -0.00001 -0.00748 D8 -1.03887 0.00000 -0.00004 -0.00002 -0.00005 -1.03893 D9 1.03434 0.00000 -0.00004 -0.00002 -0.00005 1.03429 D10 3.13998 0.00000 -0.00004 -0.00001 -0.00005 3.13993 D11 -2.44346 -0.00006 0.00000 0.00000 0.00000 -2.44346 D12 1.83998 -0.00003 0.00001 0.00004 0.00005 1.84003 D13 -0.42982 -0.00003 0.00004 0.00002 0.00006 -0.42976 D14 0.75192 -0.00003 0.00000 0.00004 0.00005 0.75197 D15 -1.24782 0.00000 0.00001 0.00009 0.00010 -1.24773 D16 2.76556 0.00000 0.00004 0.00006 0.00010 2.76566 D17 0.92640 -0.00001 0.00001 -0.00005 -0.00004 0.92636 D18 3.02226 -0.00001 0.00001 -0.00004 -0.00003 3.02224 D19 -1.15323 -0.00001 0.00002 -0.00006 -0.00004 -1.15327 D20 -1.07716 0.00001 0.00003 -0.00003 0.00000 -1.07716 D21 1.01870 0.00001 0.00003 -0.00002 0.00001 1.01871 D22 3.12639 0.00001 0.00003 -0.00003 0.00000 3.12639 D23 -3.02935 0.00000 0.00001 -0.00005 -0.00005 -3.02940 D24 -0.93349 0.00000 0.00001 -0.00004 -0.00003 -0.93352 D25 1.17420 0.00000 0.00001 -0.00005 -0.00004 1.17416 D26 1.28093 -0.00001 0.00004 -0.00015 -0.00011 1.28082 D27 -0.87628 -0.00001 0.00003 -0.00010 -0.00008 -0.87636 D28 -2.92631 -0.00001 0.00004 -0.00012 -0.00008 -2.92639 D29 -2.95725 0.00001 0.00005 -0.00013 -0.00008 -2.95733 D30 1.16872 0.00001 0.00004 -0.00009 -0.00004 1.16868 D31 -0.88130 0.00001 0.00006 -0.00010 -0.00004 -0.88135 D32 -0.97238 0.00000 0.00006 -0.00013 -0.00007 -0.97245 D33 -3.12960 0.00000 0.00005 -0.00009 -0.00004 -3.12964 D34 1.10356 0.00000 0.00006 -0.00010 -0.00004 1.10352 D35 3.01046 0.00000 0.00033 0.00002 0.00035 3.01081 D36 -1.18552 0.00000 0.00034 0.00000 0.00034 -1.18518 D37 0.91398 0.00000 0.00032 0.00000 0.00032 0.91429 D38 -1.11066 0.00000 0.00033 -0.00003 0.00030 -1.11036 D39 0.97655 0.00000 0.00034 -0.00006 0.00028 0.97684 D40 3.07605 0.00000 0.00032 -0.00006 0.00026 3.07631 D41 0.95687 0.00000 0.00033 -0.00002 0.00031 0.95718 D42 3.04408 0.00000 0.00035 -0.00005 0.00030 3.04438 D43 -1.13961 0.00000 0.00033 -0.00005 0.00028 -1.13934 D44 -3.08992 0.00000 -0.00001 -0.00031 -0.00032 -3.09025 D45 -1.00339 0.00000 -0.00002 -0.00029 -0.00032 -1.00371 D46 1.09055 0.00000 -0.00003 -0.00031 -0.00033 1.09022 D47 1.00951 0.00000 0.00001 -0.00028 -0.00026 1.00925 D48 3.09604 0.00000 0.00000 -0.00026 -0.00026 3.09578 D49 -1.09320 0.00000 0.00000 -0.00027 -0.00027 -1.09347 D50 -1.06074 0.00000 -0.00001 -0.00028 -0.00030 -1.06104 D51 1.02579 0.00000 -0.00003 -0.00027 -0.00029 1.02550 D52 3.11974 0.00000 -0.00003 -0.00028 -0.00031 3.11943 D53 1.23253 0.00000 -0.00009 0.00005 -0.00004 1.23249 D54 -1.90021 0.00000 -0.00009 0.00004 -0.00004 -1.90025 D55 -2.92863 0.00000 -0.00012 0.00007 -0.00005 -2.92868 D56 0.22181 0.00000 -0.00012 0.00006 -0.00005 0.22176 D57 -0.84264 0.00000 -0.00009 0.00007 -0.00002 -0.84266 D58 2.30780 0.00000 -0.00009 0.00006 -0.00003 2.30777 D59 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D60 0.01428 0.00000 0.00000 0.00000 0.00000 0.01428 D61 0.00173 0.00000 0.00000 0.00001 0.00001 0.00174 D62 -3.13573 0.00000 0.00000 0.00001 0.00001 -3.13572 D63 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D64 -0.01248 0.00000 -0.00001 -0.00001 -0.00001 -0.01249 D65 -0.00155 0.00000 0.00000 -0.00001 -0.00001 -0.00156 D66 3.13768 0.00000 0.00000 -0.00001 -0.00002 3.13766 D67 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00083 D68 -3.13998 0.00000 0.00000 -0.00001 -0.00001 -3.13999 D69 3.13669 0.00000 0.00000 0.00000 0.00000 3.13668 D70 -0.00247 0.00000 0.00000 -0.00001 -0.00001 -0.00248 D71 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D72 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D73 3.13883 0.00000 0.00000 0.00001 0.00001 3.13883 D74 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D75 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D76 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D77 3.14057 0.00000 0.00000 0.00000 0.00000 3.14058 D78 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D79 0.00047 0.00000 0.00000 0.00001 0.00000 0.00048 D80 -3.13879 0.00000 0.00000 0.00001 0.00001 -3.13877 D81 3.14075 0.00000 0.00000 0.00001 0.00000 3.14075 D82 0.00149 0.00000 0.00000 0.00001 0.00001 0.00150 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-2.073376D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5031 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5142 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0948 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1034 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5501 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9212 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R11 R(5,8) 1.096 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8969 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8947 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8989 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0956 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0951 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7568 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.7293 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.5131 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.6004 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.0322 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.3011 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.5149 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8525 -DE/DX = 0.0 ! ! A9 A(2,3,9) 118.1916 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.172 -DE/DX = 0.0 ! ! A11 A(4,3,9) 103.1678 -DE/DX = 0.0 ! ! A12 A(5,3,9) 111.8999 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.046 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5199 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0021 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6671 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2026 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.224 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.6963 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.5422 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.4258 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.0399 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.6106 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.3566 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.7012 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.6641 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.0842 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3833 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5816 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1931 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.6809 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.4759 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.6243 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4614 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1171 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2945 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5565 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2752 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1664 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.657 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.837 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5056 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9708 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9607 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0684 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5828 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1901 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.227 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0366 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.071 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8923 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5864 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7799 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6336 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3646 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.432 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4391 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5188 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9207 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9434 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.3939 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) -0.5472 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 2.2566 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 179.1033 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 120.1406 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -121.073 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.4285 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.5231 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2633 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9078 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -140.0 -DE/DX = -0.0001 ! ! D12 D(1,2,3,5) 105.4231 -DE/DX = 0.0 ! ! D13 D(1,2,3,9) -24.6269 -DE/DX = 0.0 ! ! D14 D(34,2,3,4) 43.0819 -DE/DX = 0.0 ! ! D15 D(34,2,3,5) -71.4951 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 158.4549 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.0789 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 173.163 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -66.0753 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -61.7168 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 58.3673 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 179.129 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -173.5691 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -53.485 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 67.2767 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 73.392 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -50.2074 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -167.6652 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -169.4378 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 66.9628 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -50.495 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -55.7134 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) -179.3127 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 63.2295 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 172.4865 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -67.9251 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 52.3671 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -63.6361 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 55.9523 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 176.2444 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 54.8244 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 174.4128 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -65.2951 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -177.0395 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.4902 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.4841 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.8408 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.3902 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.6356 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.7758 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.7735 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.7477 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 70.6186 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -108.8741 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -167.7984 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 12.7088 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -48.28 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 132.2273 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.419 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.8182 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.099 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6639 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4201 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7151 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.089 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7759 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0471 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9076 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7188 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1417 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0187 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9317 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8417 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0714 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0284 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8958 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9415 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0172 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0272 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8392 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9516 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0852 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01182162 RMS(Int)= 0.00513740 Iteration 2 RMS(Cart)= 0.00010139 RMS(Int)= 0.00513717 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00513717 Iteration 1 RMS(Cart)= 0.00719968 RMS(Int)= 0.00313347 Iteration 2 RMS(Cart)= 0.00438751 RMS(Int)= 0.00348635 Iteration 3 RMS(Cart)= 0.00267476 RMS(Int)= 0.00398415 Iteration 4 RMS(Cart)= 0.00163102 RMS(Int)= 0.00435836 Iteration 5 RMS(Cart)= 0.00099472 RMS(Int)= 0.00460623 Iteration 6 RMS(Cart)= 0.00060672 RMS(Int)= 0.00476350 Iteration 7 RMS(Cart)= 0.00037008 RMS(Int)= 0.00486147 Iteration 8 RMS(Cart)= 0.00022575 RMS(Int)= 0.00492193 Iteration 9 RMS(Cart)= 0.00013771 RMS(Int)= 0.00495907 Iteration 10 RMS(Cart)= 0.00008401 RMS(Int)= 0.00498182 Iteration 11 RMS(Cart)= 0.00005125 RMS(Int)= 0.00499573 Iteration 12 RMS(Cart)= 0.00003126 RMS(Int)= 0.00500423 Iteration 13 RMS(Cart)= 0.00001907 RMS(Int)= 0.00500942 Iteration 14 RMS(Cart)= 0.00001163 RMS(Int)= 0.00501258 Iteration 15 RMS(Cart)= 0.00000710 RMS(Int)= 0.00501452 Iteration 16 RMS(Cart)= 0.00000433 RMS(Int)= 0.00501570 Iteration 17 RMS(Cart)= 0.00000264 RMS(Int)= 0.00501641 Iteration 18 RMS(Cart)= 0.00000161 RMS(Int)= 0.00501685 Iteration 19 RMS(Cart)= 0.00000098 RMS(Int)= 0.00501712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565744 0.431348 0.609287 2 6 0 0.676688 -0.028829 0.788463 3 6 0 1.556080 0.077757 2.016515 4 1 0 2.557261 0.375315 1.660479 5 6 0 1.686543 -1.302391 2.710023 6 1 0 2.025084 -2.069417 2.001169 7 1 0 2.406987 -1.271086 3.535452 8 1 0 0.721417 -1.633900 3.109842 9 14 0 1.164966 1.477099 3.273369 10 6 0 -0.386162 1.121142 4.305643 11 1 0 -0.504558 1.869721 5.098341 12 1 0 -1.294196 1.146599 3.693133 13 1 0 -0.345598 0.135695 4.784168 14 6 0 0.984634 3.139520 2.382513 15 1 0 0.813125 3.948210 3.102767 16 1 0 1.888375 3.390811 1.814725 17 1 0 0.148262 3.129953 1.675704 18 6 0 2.658748 1.583239 4.440900 19 6 0 3.891451 2.087421 3.982527 20 6 0 5.006889 2.164543 4.817057 21 6 0 4.916861 1.736547 6.143207 22 6 0 3.707532 1.233951 6.624140 23 6 0 2.596175 1.160398 5.781055 24 1 0 1.664156 0.767289 6.180449 25 1 0 3.628074 0.900047 7.655889 26 1 0 5.783438 1.796062 6.796876 27 1 0 5.944832 2.559996 4.434709 28 1 0 3.987067 2.432041 2.954158 29 6 0 -1.373811 0.250957 -0.645303 30 1 0 -2.305308 -0.296912 -0.446199 31 1 0 -1.666359 1.218116 -1.076968 32 1 0 -0.813193 -0.302679 -1.406463 33 1 0 -1.061304 0.976880 1.412504 34 1 0 1.135463 -0.564814 -0.048718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336976 0.000000 3 C 2.570496 1.514200 0.000000 4 H 3.295649 2.111942 1.103479 0.000000 5 C 3.534365 2.516775 1.550090 2.162033 0.000000 6 H 3.860512 2.729987 2.197853 2.525074 1.097913 7 H 4.505314 3.476073 2.202406 2.499749 1.096062 8 H 3.489241 2.822596 2.195858 3.083491 1.096003 9 Si 3.344590 2.946352 1.921148 2.398712 2.883568 10 C 3.764453 3.850018 3.178217 4.027019 3.565897 11 H 4.714262 4.855398 4.117647 4.840132 4.535117 12 H 3.248435 3.701773 3.475276 4.422701 3.981064 13 H 4.191123 4.127687 3.358518 4.271000 3.240335 14 C 3.589178 3.560094 3.136065 3.261184 4.508937 15 H 4.526262 4.603419 4.088073 4.229395 5.337220 16 H 4.029169 3.770324 3.335786 3.092638 4.782095 17 H 2.988230 3.323303 3.378462 3.659445 4.804352 18 C 5.138624 4.457311 3.059412 3.033170 3.502567 19 C 5.829915 5.001525 3.654848 3.178565 4.239305 20 C 7.194687 6.308018 4.909766 4.377898 5.242510 21 C 7.898529 7.054708 5.574587 5.245523 5.608640 22 C 7.421826 6.695950 5.214953 5.167040 5.083083 23 C 6.105442 5.479477 4.052860 4.194879 4.040297 24 H 6.010254 5.539171 4.222024 4.624003 4.040784 25 H 8.213549 7.532266 6.063981 6.112849 5.751684 26 H 8.969995 8.093834 6.608705 6.229712 6.564093 27 H 7.845546 6.910171 5.591988 4.893344 6.002133 28 H 5.498115 4.658833 3.511628 2.819232 4.392948 29 C 1.503166 2.517640 3.962263 4.559103 4.799673 30 H 2.161134 3.238605 4.595177 5.341775 5.187254 31 H 2.161901 3.244160 4.610224 5.103224 5.651213 32 H 2.159462 2.666916 4.180306 4.607144 4.918695 33 H 1.090111 2.102735 2.832657 3.676599 3.798591 34 H 2.078319 1.094817 2.203406 2.413857 2.908326 6 7 8 9 10 6 H 0.000000 7 H 1.771216 0.000000 8 H 1.765892 1.775929 0.000000 9 Si 3.864721 3.027180 3.146711 0.000000 10 C 4.615666 3.757343 3.201082 1.896917 0.000000 11 H 5.613232 4.558990 4.210998 2.504394 1.096704 12 H 4.921699 4.423666 3.483404 2.516528 1.095602 13 H 4.269395 3.333924 2.659578 2.522634 1.096238 14 C 5.325504 4.775543 4.835683 1.894674 3.106664 15 H 6.236522 5.474365 5.582868 2.501857 3.298108 16 H 5.465121 4.996313 5.318537 2.512619 4.065659 17 H 5.537314 5.284851 5.007949 2.513593 3.352239 18 C 4.437986 3.005061 3.984338 1.898889 3.082743 19 C 4.968743 3.699064 4.965775 2.882554 4.397280 20 C 5.894642 4.495058 5.975619 4.197133 5.516813 21 C 6.324888 4.705922 6.177618 4.730750 5.646009 22 C 5.925768 4.184091 5.430629 4.213244 4.706005 23 C 5.004537 3.315213 4.296300 2.904677 3.327569 24 H 5.063946 3.420932 4.010373 3.033832 2.800699 25 H 6.585071 4.814860 5.961215 5.060274 5.233271 26 H 7.215674 5.607557 7.140232 5.817828 6.687729 27 H 6.535902 5.291711 6.828477 5.036715 6.493723 28 H 5.002069 4.067887 5.217334 2.996341 4.761312 29 C 4.892896 5.838643 4.695080 4.827505 5.122942 30 H 5.280500 6.245661 4.857368 5.387495 5.317330 31 H 5.823191 6.637974 5.600432 5.197009 5.533607 32 H 4.773797 5.977449 4.952190 5.383451 5.902353 33 H 4.376327 4.646429 3.588205 2.944370 2.974371 34 H 2.693937 3.868057 3.360190 3.899555 4.911032 11 12 13 14 15 11 H 0.000000 12 H 1.766648 0.000000 13 H 1.769412 1.764122 0.000000 14 C 3.347507 3.298867 4.069451 0.000000 15 H 3.168394 3.555047 4.324931 1.096431 0.000000 16 H 4.338430 4.323617 4.940041 1.096485 1.768024 17 H 3.705240 3.175594 4.344195 1.095075 1.774288 18 C 3.243579 4.046675 3.352508 3.075976 3.284815 19 C 4.540631 5.278241 4.733334 3.480882 3.703053 20 C 5.526490 6.480979 5.724196 4.801679 4.869077 21 C 5.522795 6.702845 5.665967 5.619035 5.565642 22 C 4.524816 5.797906 4.584705 5.388577 5.305173 23 C 3.253273 4.415269 3.270754 4.250185 4.257274 24 H 2.662637 3.883615 2.527375 4.529189 4.507177 25 H 4.955801 6.324000 4.961964 6.309636 6.160045 26 H 6.513780 7.755510 6.661298 6.657326 6.556080 27 H 6.520086 7.412905 6.750472 5.399159 5.480476 28 H 5.008834 5.485452 5.233940 3.137181 3.520619 29 C 6.030377 4.430636 5.527175 4.803513 5.700913 30 H 6.219239 4.498904 5.602174 5.534835 6.351445 31 H 6.317343 4.785131 6.104831 4.763147 5.574177 32 H 6.864915 5.323312 6.223724 5.425612 6.406882 33 H 3.833084 2.298763 3.547950 3.131101 3.898626 34 H 5.925271 4.778454 5.103042 4.433478 5.513905 16 17 18 19 20 16 H 0.000000 17 H 1.765041 0.000000 18 C 3.279876 4.042422 0.000000 19 C 3.226531 4.518824 1.408497 0.000000 20 C 4.499206 5.865694 2.448096 1.395203 0.000000 21 C 5.535708 6.681295 2.832036 2.417254 1.396410 22 C 5.576006 6.383591 2.447138 2.782149 2.412443 23 C 4.605159 5.169654 1.406671 2.402459 2.783727 24 H 5.098302 5.307810 2.163566 3.396241 3.871049 25 H 6.584045 7.269401 3.426733 3.869472 3.399861 26 H 6.522006 7.730516 3.919133 3.403684 2.158353 27 H 4.899940 6.444935 3.428184 2.155034 1.087341 28 H 2.573335 4.105843 2.166864 1.088783 2.140557 29 C 5.152890 3.999050 6.626158 7.246543 8.614669 30 H 6.024787 4.718674 7.215300 7.981133 9.339639 31 H 5.071354 3.811191 7.020451 7.565939 8.953630 32 H 5.596105 4.712443 7.057104 7.542378 8.870893 33 H 3.832682 2.483556 4.835043 5.689297 7.058646 34 H 4.436920 4.195176 5.204920 5.557045 6.790662 21 22 23 24 25 21 C 0.000000 22 C 1.395126 0.000000 23 C 2.418405 1.396895 0.000000 24 H 3.394250 2.142433 1.087525 0.000000 25 H 2.156133 1.087342 2.155830 2.459984 0.000000 26 H 1.087097 2.157590 3.405085 4.290319 2.487236 27 H 2.157258 3.399635 3.871050 4.958387 4.301024 28 H 3.393857 3.870701 3.397499 4.310020 4.958040 29 C 9.373547 8.923626 7.608281 7.489107 9.713391 30 H 9.985737 9.406778 8.057728 7.797540 10.113435 31 H 9.784604 9.390741 8.074962 7.997855 10.217386 32 H 9.694817 9.342845 8.088560 8.052535 10.163544 33 H 7.661273 7.068877 5.700445 5.495941 7.808715 34 H 7.611515 7.374152 6.252702 6.391911 8.229210 26 27 28 29 30 26 H 0.000000 27 H 2.487866 0.000000 28 H 4.289277 2.457895 0.000000 29 C 10.440286 9.203299 6.815589 0.000000 30 H 11.057598 10.002500 7.655298 1.098859 0.000000 31 H 10.854995 9.492600 7.048746 1.098779 1.761089 32 H 10.733826 9.380037 7.038196 1.095522 1.774415 33 H 8.747171 7.792684 5.475421 2.204358 2.573882 34 H 8.604624 7.279806 5.111755 2.705152 3.473999 31 32 33 34 31 H 0.000000 32 H 1.774620 0.000000 33 H 2.573277 3.105705 0.000000 34 H 3.476542 2.389445 3.055776 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681711 0.3032805 0.3009105 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2421255844 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001408 -0.009636 0.001057 Rot= 1.000000 0.000043 -0.000183 -0.000525 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938173225 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164450 -0.000833655 0.000076061 2 6 0.001222826 0.001556505 -0.000911334 3 6 -0.002348213 0.003159037 0.001525175 4 1 0.001015377 -0.003581384 -0.000342957 5 6 0.001570142 0.000854984 -0.001550716 6 1 0.000040121 -0.000144396 0.000042654 7 1 -0.000039315 -0.000028636 -0.000044132 8 1 -0.000022214 0.000373737 -0.000148286 9 14 -0.000887846 -0.000420595 0.000862090 10 6 -0.000024864 0.000281815 0.000180288 11 1 -0.000091022 -0.000025108 0.000059146 12 1 0.000029153 -0.000056871 -0.000043870 13 1 0.000019045 -0.000001286 -0.000005967 14 6 0.000031859 0.000113687 -0.000036177 15 1 0.000073341 -0.000010601 0.000032441 16 1 0.000000327 0.000066628 -0.000031587 17 1 0.000236934 0.000161282 0.000170373 18 6 0.000021177 0.000041916 -0.000064988 19 6 -0.000001000 -0.000028957 0.000047225 20 6 0.000013778 0.000000162 -0.000004713 21 6 0.000003444 0.000008677 -0.000004724 22 6 -0.000008599 0.000003497 -0.000010182 23 6 0.000005658 -0.000013090 0.000010438 24 1 -0.000005722 0.000007966 -0.000016457 25 1 -0.000003594 0.000000839 -0.000001227 26 1 -0.000003513 0.000001237 -0.000002545 27 1 0.000000979 -0.000002904 0.000003078 28 1 0.000017802 0.000015544 -0.000004570 29 6 -0.000043996 -0.000064489 -0.000048080 30 1 0.000062393 0.000037013 -0.000020334 31 1 0.000019406 -0.000026126 0.000045099 32 1 -0.000018712 0.000020902 0.000029831 33 1 -0.000193644 -0.000412327 -0.000053081 34 1 -0.000527058 -0.001055002 0.000262027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581384 RMS 0.000676938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002100684 RMS 0.000395580 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 46 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00049 0.00082 0.00140 0.00254 0.00280 Eigenvalues --- 0.00408 0.01022 0.01205 0.01989 0.02014 Eigenvalues --- 0.02098 0.02135 0.02165 0.02408 0.02502 Eigenvalues --- 0.02536 0.02640 0.02686 0.02743 0.02979 Eigenvalues --- 0.03273 0.03525 0.03721 0.04192 0.04311 Eigenvalues --- 0.04845 0.05121 0.05303 0.05355 0.05436 Eigenvalues --- 0.07015 0.07137 0.08189 0.08749 0.11549 Eigenvalues --- 0.11962 0.12196 0.12444 0.12770 0.12974 Eigenvalues --- 0.13809 0.14019 0.14173 0.14255 0.14699 Eigenvalues --- 0.14815 0.15139 0.15688 0.15808 0.16006 Eigenvalues --- 0.16021 0.16100 0.16136 0.16598 0.16803 Eigenvalues --- 0.17106 0.18303 0.18884 0.19273 0.19491 Eigenvalues --- 0.19822 0.21706 0.21900 0.22094 0.23331 Eigenvalues --- 0.28200 0.32005 0.32169 0.33393 0.33614 Eigenvalues --- 0.33747 0.33798 0.33927 0.33945 0.33973 Eigenvalues --- 0.34021 0.34098 0.34210 0.34359 0.34418 Eigenvalues --- 0.34660 0.34991 0.35118 0.35132 0.35143 Eigenvalues --- 0.35169 0.35212 0.35622 0.36948 0.41457 Eigenvalues --- 0.41559 0.45550 0.45843 0.46812 0.59944 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.34285940D-04 EMin= 4.92707355D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03593231 RMS(Int)= 0.00054182 Iteration 2 RMS(Cart)= 0.00074201 RMS(Int)= 0.00006555 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00006555 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52652 -0.00013 0.00000 -0.00043 -0.00043 2.52608 R2 2.84057 -0.00001 0.00000 0.00015 0.00015 2.84073 R3 2.06001 -0.00016 0.00000 -0.00029 -0.00029 2.05972 R4 2.86142 0.00035 0.00000 -0.00056 -0.00056 2.86087 R5 2.06890 0.00010 0.00000 0.00052 0.00052 2.06943 R6 2.08527 0.00007 0.00000 0.00079 0.00079 2.08607 R7 2.92925 -0.00157 0.00000 -0.00027 -0.00027 2.92898 R8 3.63044 0.00097 0.00000 -0.00050 -0.00050 3.62995 R9 2.07475 0.00009 0.00000 0.00017 0.00017 2.07493 R10 2.07126 -0.00006 0.00000 -0.00036 -0.00036 2.07090 R11 2.07114 -0.00015 0.00000 0.00018 0.00018 2.07132 R12 3.58465 0.00012 0.00000 -0.00094 -0.00094 3.58371 R13 3.58041 0.00019 0.00000 0.00108 0.00108 3.58149 R14 3.58838 0.00000 0.00000 -0.00005 -0.00005 3.58832 R15 2.07247 0.00003 0.00000 -0.00010 -0.00010 2.07237 R16 2.07039 0.00000 0.00000 -0.00018 -0.00018 2.07021 R17 2.07159 0.00000 0.00000 0.00006 0.00006 2.07165 R18 2.07195 0.00000 0.00000 0.00007 0.00007 2.07202 R19 2.07206 0.00003 0.00000 0.00005 0.00005 2.07211 R20 2.06939 -0.00029 0.00000 -0.00024 -0.00024 2.06915 R21 2.66167 0.00001 0.00000 0.00004 0.00004 2.66171 R22 2.65822 -0.00002 0.00000 -0.00007 -0.00007 2.65815 R23 2.63655 0.00000 0.00000 -0.00002 -0.00002 2.63653 R24 2.05750 0.00001 0.00000 -0.00002 -0.00002 2.05748 R25 2.63883 -0.00001 0.00000 -0.00002 -0.00002 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.05432 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.63975 -0.00001 0.00000 -0.00001 -0.00001 2.63974 R30 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05512 0.00000 0.00000 -0.00003 -0.00003 2.05510 R32 2.07654 -0.00007 0.00000 -0.00017 -0.00017 2.07637 R33 2.07639 -0.00005 0.00000 -0.00016 -0.00016 2.07624 R34 2.07024 -0.00004 0.00000 -0.00011 -0.00011 2.07012 A1 2.17744 -0.00014 0.00000 -0.00118 -0.00118 2.17626 A2 2.08973 0.00022 0.00000 0.00202 0.00202 2.09175 A3 2.01601 -0.00008 0.00000 -0.00084 -0.00084 2.01517 A4 2.24485 0.00087 0.00000 0.00633 0.00617 2.25102 A5 2.04366 -0.00059 0.00000 -0.00220 -0.00237 2.04129 A6 1.99464 -0.00029 0.00000 -0.00441 -0.00458 1.99006 A7 1.85900 -0.00001 0.00000 -0.00036 -0.00105 1.85795 A8 1.92736 -0.00095 0.00000 -0.01304 -0.01311 1.91425 A9 2.05288 0.00123 0.00000 0.01463 0.01453 2.06741 A10 1.88397 -0.00150 0.00000 -0.02982 -0.02988 1.85409 A11 1.77152 0.00114 0.00000 0.02951 0.02942 1.80094 A12 1.95300 0.00000 0.00000 -0.00191 -0.00177 1.95124 A13 1.93813 0.00028 0.00000 -0.00026 -0.00026 1.93786 A14 1.94639 0.00010 0.00000 0.00051 0.00051 1.94689 A15 1.93735 -0.00059 0.00000 0.00026 0.00026 1.93762 A16 1.87916 -0.00011 0.00000 -0.00014 -0.00014 1.87901 A17 1.87103 0.00015 0.00000 -0.00015 -0.00015 1.87087 A18 1.88886 0.00019 0.00000 -0.00024 -0.00024 1.88862 A19 1.96688 0.00006 0.00000 -0.00344 -0.00344 1.96344 A20 1.92930 0.00023 0.00000 0.00307 0.00307 1.93237 A21 1.85752 -0.00013 0.00000 0.00072 0.00073 1.85825 A22 1.92057 -0.00002 0.00000 0.00196 0.00196 1.92253 A23 1.89564 0.00007 0.00000 0.00202 0.00203 1.89766 A24 1.89117 -0.00023 0.00000 -0.00452 -0.00452 1.88665 A25 1.93214 0.00019 0.00000 0.00223 0.00223 1.93437 A26 1.94886 -0.00008 0.00000 -0.00165 -0.00165 1.94721 A27 1.95624 -0.00006 0.00000 -0.00139 -0.00139 1.95485 A28 1.87419 -0.00002 0.00000 0.00129 0.00129 1.87548 A29 1.87766 -0.00005 0.00000 0.00017 0.00017 1.87783 A30 1.87088 0.00002 0.00000 -0.00056 -0.00056 1.87031 A31 1.93175 -0.00012 0.00000 -0.00165 -0.00165 1.93011 A32 1.94563 0.00006 0.00000 -0.00117 -0.00117 1.94446 A33 1.94820 0.00024 0.00000 0.00430 0.00430 1.95250 A34 1.87555 -0.00003 0.00000 -0.00068 -0.00068 1.87487 A35 1.88701 -0.00005 0.00000 -0.00069 -0.00069 1.88632 A36 1.87264 -0.00011 0.00000 -0.00024 -0.00024 1.87239 A37 2.10411 0.00007 0.00000 -0.00011 -0.00011 2.10400 A38 2.13410 -0.00006 0.00000 0.00010 0.00010 2.13420 A39 2.04494 -0.00002 0.00000 0.00003 0.00003 2.04497 A40 2.12331 0.00001 0.00000 -0.00001 -0.00001 2.12330 A41 2.09155 0.00001 0.00000 0.00009 0.00009 2.09164 A42 2.06832 -0.00003 0.00000 -0.00008 -0.00008 2.06824 A43 2.09389 -0.00001 0.00000 -0.00001 -0.00001 2.09388 A44 2.09371 0.00001 0.00000 -0.00001 -0.00001 2.09371 A45 2.09558 0.00000 0.00000 0.00002 0.00002 2.09560 A46 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 A47 2.09771 0.00000 0.00000 -0.00003 -0.00003 2.09768 A48 2.09836 0.00000 0.00000 0.00002 0.00002 2.09838 A49 2.09503 0.00001 0.00000 0.00001 0.00001 2.09504 A50 2.09563 0.00000 0.00000 0.00002 0.00002 2.09565 A51 2.09252 -0.00001 0.00000 -0.00003 -0.00003 2.09249 A52 2.12208 0.00001 0.00000 -0.00002 -0.00002 2.12206 A53 2.09055 -0.00002 0.00000 -0.00005 -0.00005 2.09049 A54 2.07055 0.00002 0.00000 0.00008 0.00008 2.07063 A55 1.94368 0.00002 0.00000 0.00012 0.00012 1.94380 A56 1.94485 -0.00005 0.00000 -0.00023 -0.00023 1.94462 A57 1.94491 0.00000 0.00000 -0.00002 -0.00002 1.94489 A58 1.85912 0.00001 0.00000 0.00004 0.00004 1.85916 A59 1.88360 0.00000 0.00000 0.00023 0.00023 1.88383 A60 1.88401 0.00002 0.00000 -0.00014 -0.00014 1.88388 D1 -3.11852 0.00038 0.00000 0.01383 0.01384 -3.10468 D2 0.01291 -0.00058 0.00000 -0.02241 -0.02242 -0.00951 D3 0.01701 0.00022 0.00000 0.01426 0.01428 0.03129 D4 -3.13474 -0.00074 0.00000 -0.02197 -0.02199 3.12646 D5 2.09683 -0.00008 0.00000 0.00250 0.00250 2.09933 D6 -2.11313 -0.00008 0.00000 0.00248 0.00248 -2.11065 D7 -0.00749 -0.00009 0.00000 0.00213 0.00213 -0.00535 D8 -1.03894 0.00008 0.00000 0.00207 0.00207 -1.03686 D9 1.03429 0.00007 0.00000 0.00205 0.00205 1.03634 D10 3.13993 0.00007 0.00000 0.00171 0.00171 -3.14154 D11 -2.35620 -0.00210 0.00000 0.00000 0.00001 -2.35619 D12 1.88569 0.00019 0.00000 0.04244 0.04240 1.92810 D13 -0.38496 -0.00001 0.00000 0.04467 0.04469 -0.34027 D14 0.79531 -0.00116 0.00000 0.03538 0.03539 0.83070 D15 -1.24598 0.00113 0.00000 0.07782 0.07778 -1.16820 D16 2.76656 0.00093 0.00000 0.08006 0.08007 2.84663 D17 0.93538 -0.00080 0.00000 -0.01427 -0.01418 0.92119 D18 3.03125 -0.00068 0.00000 -0.01429 -0.01421 3.01705 D19 -1.14425 -0.00078 0.00000 -0.01408 -0.01399 -1.15824 D20 -1.09039 0.00058 0.00000 0.01032 0.01021 -1.08018 D21 1.00549 0.00071 0.00000 0.01030 0.01019 1.01568 D22 3.11317 0.00060 0.00000 0.01052 0.01041 3.12358 D23 -3.02522 0.00006 0.00000 -0.00727 -0.00725 -3.03247 D24 -0.92934 0.00018 0.00000 -0.00730 -0.00728 -0.93662 D25 1.17834 0.00008 0.00000 -0.00708 -0.00706 1.17128 D26 1.29115 -0.00061 0.00000 -0.03614 -0.03625 1.25490 D27 -0.86604 -0.00081 0.00000 -0.03850 -0.03861 -0.90464 D28 -2.91606 -0.00057 0.00000 -0.03515 -0.03526 -2.95132 D29 -2.97251 0.00074 0.00000 -0.00956 -0.00943 -2.98194 D30 1.15350 0.00055 0.00000 -0.01192 -0.01179 1.14170 D31 -0.89653 0.00078 0.00000 -0.00857 -0.00844 -0.90498 D32 -0.96757 -0.00038 0.00000 -0.02888 -0.02889 -0.99646 D33 -3.12475 -0.00058 0.00000 -0.03124 -0.03125 3.12718 D34 1.10840 -0.00034 0.00000 -0.02789 -0.02790 1.08050 D35 3.01081 -0.00013 0.00000 0.01635 0.01635 3.02716 D36 -1.18518 -0.00008 0.00000 0.01839 0.01839 -1.16679 D37 0.91429 -0.00015 0.00000 0.01554 0.01554 0.92984 D38 -1.11036 0.00020 0.00000 0.01934 0.01934 -1.09102 D39 0.97683 0.00025 0.00000 0.02138 0.02137 0.99821 D40 3.07631 0.00018 0.00000 0.01853 0.01853 3.09483 D41 0.95718 -0.00005 0.00000 0.01620 0.01620 0.97338 D42 3.04438 0.00000 0.00000 0.01824 0.01824 3.06261 D43 -1.13934 -0.00007 0.00000 0.01539 0.01539 -1.12394 D44 -3.09025 0.00018 0.00000 0.00845 0.00845 -3.08180 D45 -1.00371 0.00011 0.00000 0.00573 0.00573 -0.99798 D46 1.09022 0.00017 0.00000 0.00756 0.00756 1.09778 D47 1.00925 -0.00005 0.00000 0.00927 0.00927 1.01852 D48 3.09578 -0.00012 0.00000 0.00656 0.00656 3.10234 D49 -1.09347 -0.00006 0.00000 0.00839 0.00839 -1.08508 D50 -1.06103 0.00002 0.00000 0.00839 0.00839 -1.05264 D51 1.02550 -0.00006 0.00000 0.00568 0.00568 1.03118 D52 3.11943 0.00000 0.00000 0.00751 0.00751 3.12694 D53 1.23250 0.00002 0.00000 -0.00340 -0.00340 1.22909 D54 -1.90025 0.00001 0.00000 -0.00584 -0.00584 -1.90609 D55 -2.92868 0.00006 0.00000 -0.00596 -0.00596 -2.93464 D56 0.22176 0.00005 0.00000 -0.00840 -0.00840 0.21336 D57 -0.84266 -0.00006 0.00000 -0.00505 -0.00506 -0.84772 D58 2.30778 -0.00007 0.00000 -0.00749 -0.00749 2.30028 D59 -3.13145 -0.00001 0.00000 -0.00228 -0.00228 -3.13373 D60 0.01428 0.00000 0.00000 -0.00227 -0.00227 0.01201 D61 0.00174 0.00000 0.00000 0.00003 0.00003 0.00177 D62 -3.13572 0.00001 0.00000 0.00005 0.00005 -3.13567 D63 3.13147 0.00002 0.00000 0.00265 0.00265 3.13412 D64 -0.01249 0.00001 0.00000 0.00261 0.00261 -0.00989 D65 -0.00156 0.00001 0.00000 0.00029 0.00029 -0.00127 D66 3.13766 0.00000 0.00000 0.00025 0.00025 3.13791 D67 -0.00083 0.00000 0.00000 -0.00033 -0.00033 -0.00116 D68 -3.13999 0.00001 0.00000 -0.00020 -0.00020 -3.14018 D69 3.13668 -0.00001 0.00000 -0.00035 -0.00034 3.13634 D70 -0.00248 -0.00001 0.00000 -0.00021 -0.00021 -0.00269 D71 -0.00033 0.00000 0.00000 0.00031 0.00031 -0.00002 D72 -3.14040 0.00000 0.00000 0.00030 0.00030 -3.14011 D73 3.13883 0.00000 0.00000 0.00017 0.00017 3.13901 D74 -0.00124 0.00000 0.00000 0.00016 0.00016 -0.00108 D75 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D76 -3.13977 0.00000 0.00000 -0.00003 -0.00003 -3.13980 D77 3.14058 0.00000 0.00000 0.00002 0.00002 3.14060 D78 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00029 D79 0.00048 0.00000 0.00000 -0.00032 -0.00032 0.00016 D80 -3.13877 0.00001 0.00000 -0.00027 -0.00027 -3.13905 D81 3.14075 -0.00001 0.00000 -0.00028 -0.00028 3.14047 D82 0.00150 0.00000 0.00000 -0.00023 -0.00023 0.00127 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.168647 0.001800 NO RMS Displacement 0.036015 0.001200 NO Predicted change in Energy=-2.242818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577332 0.435799 0.598320 2 6 0 0.662206 -0.027871 0.786592 3 6 0 1.555569 0.108416 2.001186 4 1 0 2.555752 0.384376 1.624257 5 6 0 1.716977 -1.271705 2.687882 6 1 0 2.046355 -2.033442 1.968938 7 1 0 2.456493 -1.235264 3.495794 8 1 0 0.765240 -1.614521 3.109900 9 14 0 1.167768 1.496155 3.271457 10 6 0 -0.388780 1.131755 4.291644 11 1 0 -0.519920 1.879090 5.083439 12 1 0 -1.290837 1.149563 3.670263 13 1 0 -0.344968 0.146365 4.770070 14 6 0 1.001736 3.172585 2.403143 15 1 0 0.840821 3.972114 3.136014 16 1 0 1.907870 3.422338 1.838444 17 1 0 0.164780 3.185190 1.697271 18 6 0 2.658564 1.584418 4.444234 19 6 0 3.895697 2.084412 3.993199 20 6 0 5.008364 2.151011 4.832303 21 6 0 4.910901 1.716734 6.155872 22 6 0 3.697067 1.218113 6.629539 23 6 0 2.588626 1.154748 5.781808 24 1 0 1.653044 0.764330 6.175435 25 1 0 3.611818 0.879343 7.659231 26 1 0 5.775239 1.768310 6.813160 27 1 0 5.949903 2.543283 4.455561 28 1 0 3.997126 2.434077 2.967105 29 6 0 -1.398678 0.204139 -0.639210 30 1 0 -2.334384 -0.322500 -0.405979 31 1 0 -1.684117 1.152605 -1.114680 32 1 0 -0.851057 -0.391923 -1.377355 33 1 0 -1.060928 1.023683 1.378405 34 1 0 1.096959 -0.625097 -0.021826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336746 0.000000 3 C 2.573806 1.513905 0.000000 4 H 3.297181 2.111195 1.103899 0.000000 5 C 3.541990 2.504909 1.549948 2.139496 0.000000 6 H 3.854799 2.708529 2.197605 2.494822 1.098005 7 H 4.515739 3.466560 2.202497 2.477042 1.095871 8 H 3.509180 2.815286 2.195992 3.067353 1.096096 9 Si 3.363836 2.958514 1.920885 2.424009 2.881534 10 C 3.763050 3.838579 3.173943 4.042746 3.575315 11 H 4.711972 4.847351 4.116215 4.864141 4.546417 12 H 3.233479 3.676450 3.460034 4.423561 3.984288 13 H 4.188229 4.112523 3.358601 4.285669 3.255463 14 C 3.638796 3.601587 3.139654 3.285686 4.510472 15 H 4.577835 4.642366 4.089848 4.254205 5.335363 16 H 4.078425 3.816021 3.336567 3.113654 4.774100 17 H 3.052470 3.376467 3.390161 3.683291 4.822296 18 C 5.155715 4.468027 3.060010 3.066422 3.482641 19 C 5.852445 5.019914 3.653611 3.208966 4.208823 20 C 7.215855 6.324903 4.910113 4.407705 5.210254 21 C 7.915041 7.065707 5.577307 5.278015 5.582012 22 C 7.433580 6.700962 5.219109 5.201017 5.065235 23 C 6.116267 5.482870 4.056492 4.228450 4.027384 24 H 6.015540 5.536151 4.226592 4.655370 4.038880 25 H 8.222054 7.533685 6.069264 6.146640 5.738618 26 H 8.986377 8.104869 6.611805 6.261397 6.536750 27 H 7.869218 6.930506 5.591306 4.919088 5.966279 28 H 5.525389 4.683750 3.507549 2.842899 4.360030 29 C 1.503248 2.516740 3.963386 4.559965 4.791134 30 H 2.161219 3.238609 4.594766 5.341813 5.185219 31 H 2.161748 3.242467 4.614598 5.105726 5.648380 32 H 2.159477 2.665552 4.178125 4.606371 4.888248 33 H 1.089957 2.103615 2.841061 3.680968 3.834096 34 H 2.076856 1.095093 2.200214 2.420062 2.853953 6 7 8 9 10 6 H 0.000000 7 H 1.771042 0.000000 8 H 1.765941 1.775693 0.000000 9 Si 3.863486 3.028496 3.140769 0.000000 10 C 4.619883 3.785727 3.204732 1.896420 0.000000 11 H 5.620836 4.591171 4.213289 2.505635 1.096653 12 H 4.915575 4.445258 3.490217 2.514739 1.095508 13 H 4.279757 3.373553 2.662600 2.521139 1.096268 14 C 5.327521 4.768578 4.844772 1.895245 3.108852 15 H 6.235550 5.464121 5.587207 2.501122 3.303792 16 H 5.459098 4.974038 5.319037 2.512262 4.066887 17 H 5.554120 5.294057 5.039176 2.517317 3.354667 18 C 4.426150 2.981774 3.949472 1.898860 3.084557 19 C 4.947163 3.652255 4.925655 2.882456 4.399246 20 C 5.872138 4.445802 5.928744 4.197053 5.519090 21 C 6.308713 4.670591 6.128760 4.730702 5.648377 22 C 5.917657 4.168746 5.385841 4.213238 4.708223 23 C 4.999659 3.309906 4.258248 2.904696 3.329574 24 H 5.067232 3.438660 3.980531 3.033834 2.802270 25 H 6.581369 4.810462 5.917666 5.060276 5.235374 26 H 7.198915 5.571396 7.089271 5.817776 6.690170 27 H 6.509024 5.234738 6.780772 5.036606 6.496013 28 H 4.976000 4.014614 5.182337 2.996263 4.763047 29 C 4.865949 5.833736 4.695305 4.852759 5.117976 30 H 5.268627 6.245757 4.861934 5.394082 5.288468 31 H 5.794482 6.641012 5.612790 5.243041 5.559377 32 H 4.720938 5.949680 4.923680 5.408507 5.888365 33 H 4.398858 4.685982 3.645968 2.962088 2.991726 34 H 2.616855 3.820247 3.301016 3.917963 4.888760 11 12 13 14 15 11 H 0.000000 12 H 1.767368 0.000000 13 H 1.769504 1.763703 0.000000 14 C 3.342537 3.309698 4.071113 0.000000 15 H 3.166202 3.577175 4.325805 1.096467 0.000000 16 H 4.336563 4.330450 4.939809 1.096513 1.767635 17 H 3.693351 3.186737 4.351596 1.094947 1.773770 18 C 3.255484 4.047950 3.345948 3.071385 3.273641 19 C 4.552851 5.279997 4.726816 3.476695 3.691944 20 C 5.540662 6.483299 5.716698 4.795571 4.854094 21 C 5.538076 6.705333 5.657796 5.611065 5.547237 22 C 4.539856 5.800104 4.576496 5.380260 5.286529 23 C 3.267330 4.416886 3.262886 4.243261 4.241769 24 H 2.675241 3.884678 2.519719 4.522619 4.493068 25 H 4.970458 6.326208 4.953853 6.300631 6.140289 26 H 6.529413 7.758227 6.652958 6.648802 6.536562 27 H 6.534065 7.415354 6.743110 5.393774 5.466762 28 H 5.019023 5.486981 5.228584 3.136209 3.515160 29 C 6.027138 4.413277 5.511256 4.881554 5.784920 30 H 6.186517 4.457770 5.564988 5.588961 6.408693 31 H 6.348214 4.801079 6.118506 4.865100 5.691514 32 H 6.856312 5.296040 6.191665 5.516405 6.502135 33 H 3.840793 2.306798 3.575706 3.149992 3.924167 34 H 5.911767 4.741573 5.063257 4.506875 5.583180 16 17 18 19 20 16 H 0.000000 17 H 1.764804 0.000000 18 C 3.275918 4.040697 0.000000 19 C 3.222495 4.516939 1.408519 0.000000 20 C 4.493610 5.861591 2.448098 1.395191 0.000000 21 C 5.528785 6.675413 2.832002 2.417225 1.396399 22 C 5.569061 6.377595 2.447086 2.782125 2.412438 23 C 4.599513 5.165381 1.406632 2.402464 2.783744 24 H 5.093077 5.303719 2.163486 3.396213 3.871054 25 H 6.576612 7.262504 3.426664 3.869440 3.399853 26 H 6.514611 7.723802 3.919093 3.403642 2.158322 27 H 4.894903 6.441107 3.428187 2.155019 1.087340 28 H 2.572067 4.106522 2.166929 1.088771 2.140489 29 C 5.237254 4.097586 6.648893 7.281830 8.647424 30 H 6.087526 4.793055 7.217371 7.997494 9.352743 31 H 5.174456 3.931525 7.067309 7.621877 9.008480 32 H 5.701020 4.825038 7.079143 7.583321 8.908377 33 H 3.844339 2.505224 4.852665 5.703545 7.073654 34 H 4.527683 4.282819 5.221710 5.594175 6.824106 21 22 23 24 25 21 C 0.000000 22 C 1.395126 0.000000 23 C 2.418411 1.396891 0.000000 24 H 3.394273 2.142466 1.087512 0.000000 25 H 2.156137 1.087335 2.155803 2.460015 0.000000 26 H 1.087092 2.157599 3.405092 4.290357 2.487265 27 H 2.157259 3.399637 3.871066 4.958391 4.301028 28 H 3.393789 3.870663 3.397516 4.310007 4.957994 29 C 9.395311 8.934734 7.617856 7.487737 9.717257 30 H 9.985516 9.394170 8.044067 7.771473 10.092045 31 H 9.832264 9.430502 8.112822 8.027028 10.251981 32 H 9.715765 9.348155 8.091800 8.040652 10.158408 33 H 7.679014 7.088776 5.720698 5.517645 7.829698 34 H 7.628517 7.375544 6.251007 6.375405 8.221100 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289181 2.457797 0.000000 29 C 10.461813 9.242831 6.862421 0.000000 30 H 11.056828 10.023807 7.685339 1.098768 0.000000 31 H 10.902831 9.551954 7.111937 1.098697 1.760977 32 H 10.754485 9.428224 7.096864 1.095462 1.774444 33 H 8.764943 7.805756 5.486082 2.203746 2.572533 34 H 8.621585 7.323707 5.167516 2.701296 3.466015 31 32 33 34 31 H 0.000000 32 H 1.774417 0.000000 33 H 2.573025 3.105189 0.000000 34 H 3.476915 2.384658 3.055421 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707400 0.3027016 0.2996693 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7216582158 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000568 0.013977 -0.003655 Rot= 1.000000 -0.000702 0.000193 0.000080 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938391880 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121187 -0.000202576 0.000133287 2 6 0.000160869 0.000264086 -0.000208031 3 6 -0.000091291 0.000181879 0.000078410 4 1 0.000072430 -0.000281401 -0.000013547 5 6 0.000033844 0.000024584 0.000012184 6 1 -0.000008014 0.000008933 -0.000006443 7 1 -0.000019268 -0.000005154 0.000005374 8 1 0.000017663 -0.000018529 0.000005743 9 14 -0.000031520 0.000007084 -0.000008907 10 6 0.000000034 -0.000024797 0.000004282 11 1 -0.000004581 0.000009919 -0.000011544 12 1 -0.000008883 -0.000007021 -0.000004455 13 1 0.000004517 0.000008033 0.000000943 14 6 0.000006374 0.000008860 -0.000001431 15 1 0.000000045 -0.000004993 0.000001073 16 1 -0.000002045 -0.000007673 -0.000001586 17 1 -0.000019375 -0.000040136 -0.000011839 18 6 0.000005653 0.000006450 0.000005947 19 6 -0.000016423 -0.000010733 -0.000004174 20 6 0.000002493 0.000000484 0.000007882 21 6 0.000001537 -0.000004587 0.000002217 22 6 -0.000004600 -0.000002458 -0.000000181 23 6 0.000005829 -0.000001560 0.000002976 24 1 -0.000003160 0.000004565 0.000003968 25 1 -0.000000521 -0.000000596 0.000002566 26 1 -0.000002138 -0.000004326 0.000003694 27 1 -0.000001214 -0.000002651 0.000002643 28 1 0.000000822 0.000000917 -0.000000742 29 6 0.000001824 -0.000001503 -0.000019725 30 1 0.000005021 0.000007371 0.000002166 31 1 -0.000002303 0.000005178 -0.000002716 32 1 -0.000000464 0.000003425 0.000002014 33 1 0.000033964 0.000068546 0.000015510 34 1 -0.000015931 0.000010380 0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281401 RMS 0.000059419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181801 RMS 0.000036987 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 46 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.24D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.1794D+00 5.4385D-01 Trust test= 9.75D-01 RLast= 1.81D-01 DXMaxT set to 7.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00082 0.00140 0.00254 0.00281 Eigenvalues --- 0.00418 0.01015 0.01205 0.01995 0.02017 Eigenvalues --- 0.02098 0.02135 0.02165 0.02409 0.02501 Eigenvalues --- 0.02535 0.02635 0.02672 0.02742 0.02977 Eigenvalues --- 0.03284 0.03524 0.03728 0.04183 0.04304 Eigenvalues --- 0.04844 0.05123 0.05301 0.05353 0.05437 Eigenvalues --- 0.07017 0.07136 0.08190 0.08767 0.11556 Eigenvalues --- 0.11965 0.12187 0.12447 0.12769 0.12963 Eigenvalues --- 0.13828 0.14018 0.14176 0.14270 0.14692 Eigenvalues --- 0.14814 0.15137 0.15687 0.15812 0.16006 Eigenvalues --- 0.16021 0.16101 0.16133 0.16598 0.16801 Eigenvalues --- 0.17104 0.18310 0.18880 0.19279 0.19497 Eigenvalues --- 0.19829 0.21862 0.21902 0.22104 0.23332 Eigenvalues --- 0.28257 0.32005 0.32176 0.33394 0.33614 Eigenvalues --- 0.33747 0.33798 0.33927 0.33945 0.33973 Eigenvalues --- 0.34022 0.34098 0.34211 0.34362 0.34418 Eigenvalues --- 0.34661 0.34992 0.35118 0.35132 0.35143 Eigenvalues --- 0.35169 0.35212 0.35624 0.36967 0.41457 Eigenvalues --- 0.41559 0.45550 0.45843 0.46812 0.59943 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.77517503D-06 EMin= 4.91794199D-04 Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00989010 RMS(Int)= 0.00003919 Iteration 2 RMS(Cart)= 0.00004564 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52608 0.00002 0.00000 0.00007 0.00007 2.52615 R2 2.84073 0.00001 0.00000 0.00003 0.00003 2.84075 R3 2.05972 0.00003 0.00000 0.00005 0.00005 2.05977 R4 2.86087 0.00001 0.00000 0.00018 0.00018 2.86105 R5 2.06943 -0.00001 0.00000 -0.00005 -0.00005 2.06938 R6 2.08607 0.00000 0.00000 -0.00007 -0.00007 2.08600 R7 2.92898 0.00000 0.00000 0.00013 0.00013 2.92911 R8 3.62995 -0.00004 0.00000 -0.00012 -0.00012 3.62983 R9 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R10 2.07090 -0.00001 0.00000 0.00004 0.00004 2.07094 R11 2.07132 -0.00001 0.00000 -0.00006 -0.00006 2.07126 R12 3.58371 0.00000 0.00000 -0.00002 -0.00002 3.58370 R13 3.58149 -0.00003 0.00000 -0.00001 -0.00001 3.58149 R14 3.58832 0.00001 0.00000 -0.00005 -0.00005 3.58827 R15 2.07237 0.00000 0.00000 0.00001 0.00001 2.07238 R16 2.07021 0.00001 0.00000 -0.00001 -0.00001 2.07020 R17 2.07165 -0.00001 0.00000 -0.00002 -0.00002 2.07163 R18 2.07202 0.00000 0.00000 -0.00003 -0.00003 2.07199 R19 2.07211 0.00000 0.00000 0.00000 0.00000 2.07210 R20 2.06915 0.00002 0.00000 -0.00003 -0.00003 2.06912 R21 2.66171 -0.00001 0.00000 -0.00003 -0.00003 2.66168 R22 2.65815 0.00001 0.00000 -0.00002 -0.00002 2.65813 R23 2.63653 0.00001 0.00000 0.00002 0.00002 2.63655 R24 2.05748 0.00000 0.00000 0.00006 0.00006 2.05754 R25 2.63881 0.00000 0.00000 0.00002 0.00002 2.63883 R26 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05477 R27 2.63641 0.00000 0.00000 -0.00001 -0.00001 2.63639 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63974 0.00000 0.00000 -0.00001 -0.00001 2.63973 R30 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R31 2.05510 0.00000 0.00000 -0.00004 -0.00004 2.05506 R32 2.07637 -0.00001 0.00000 -0.00005 -0.00005 2.07632 R33 2.07624 0.00000 0.00000 0.00001 0.00001 2.07625 R34 2.07012 0.00000 0.00000 -0.00001 -0.00001 2.07011 A1 2.17626 0.00002 0.00000 0.00011 0.00011 2.17637 A2 2.09175 -0.00004 0.00000 -0.00018 -0.00018 2.09157 A3 2.01517 0.00002 0.00000 0.00008 0.00007 2.01524 A4 2.25102 -0.00018 0.00001 -0.00051 -0.00050 2.25052 A5 2.04129 0.00007 0.00000 0.00015 0.00015 2.04144 A6 1.99006 0.00010 -0.00001 0.00030 0.00029 1.99035 A7 1.85795 0.00002 0.00000 0.00019 0.00019 1.85813 A8 1.91425 0.00011 -0.00002 0.00006 0.00004 1.91429 A9 2.06741 -0.00018 0.00002 -0.00073 -0.00070 2.06671 A10 1.85409 -0.00014 -0.00005 -0.00135 -0.00140 1.85269 A11 1.80094 0.00014 0.00005 0.00236 0.00241 1.80335 A12 1.95124 0.00004 0.00000 -0.00047 -0.00047 1.95077 A13 1.93786 -0.00002 0.00000 -0.00010 -0.00010 1.93776 A14 1.94689 0.00001 0.00000 -0.00013 -0.00013 1.94676 A15 1.93762 0.00004 0.00000 0.00041 0.00041 1.93803 A16 1.87901 0.00001 0.00000 -0.00002 -0.00002 1.87899 A17 1.87087 -0.00001 0.00000 -0.00002 -0.00002 1.87085 A18 1.88862 -0.00002 0.00000 -0.00015 -0.00015 1.88847 A19 1.96344 0.00000 -0.00001 -0.00111 -0.00112 1.96232 A20 1.93237 -0.00005 0.00001 0.00008 0.00009 1.93246 A21 1.85825 0.00004 0.00000 0.00056 0.00057 1.85881 A22 1.92253 0.00001 0.00000 0.00023 0.00023 1.92276 A23 1.89766 -0.00002 0.00000 0.00019 0.00019 1.89786 A24 1.88665 0.00003 -0.00001 0.00010 0.00010 1.88675 A25 1.93437 -0.00001 0.00000 0.00012 0.00012 1.93449 A26 1.94721 0.00001 0.00000 0.00015 0.00015 1.94736 A27 1.95485 0.00000 0.00000 -0.00038 -0.00038 1.95447 A28 1.87548 0.00000 0.00000 0.00017 0.00017 1.87565 A29 1.87783 0.00001 0.00000 0.00008 0.00008 1.87790 A30 1.87031 0.00000 0.00000 -0.00013 -0.00013 1.87018 A31 1.93011 0.00001 0.00000 0.00016 0.00015 1.93026 A32 1.94446 0.00000 0.00000 -0.00030 -0.00030 1.94416 A33 1.95250 -0.00006 0.00001 -0.00031 -0.00030 1.95219 A34 1.87487 0.00001 0.00000 0.00016 0.00016 1.87503 A35 1.88632 0.00003 0.00000 0.00028 0.00028 1.88660 A36 1.87239 0.00002 0.00000 0.00004 0.00003 1.87243 A37 2.10400 0.00000 0.00000 -0.00038 -0.00038 2.10362 A38 2.13420 0.00000 0.00000 0.00034 0.00034 2.13454 A39 2.04497 0.00000 0.00000 0.00004 0.00004 2.04501 A40 2.12330 0.00000 0.00000 -0.00004 -0.00004 2.12326 A41 2.09164 0.00000 0.00000 0.00001 0.00001 2.09165 A42 2.06824 0.00000 0.00000 0.00002 0.00002 2.06826 A43 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A44 2.09371 0.00000 0.00000 0.00002 0.00002 2.09372 A45 2.09560 0.00000 0.00000 -0.00002 -0.00002 2.09558 A46 2.08712 0.00000 0.00000 0.00001 0.00001 2.08713 A47 2.09768 0.00000 0.00000 0.00003 0.00003 2.09772 A48 2.09838 0.00000 0.00000 -0.00004 -0.00004 2.09834 A49 2.09504 0.00000 0.00000 -0.00001 -0.00001 2.09503 A50 2.09565 0.00000 0.00000 -0.00005 -0.00005 2.09559 A51 2.09249 0.00000 0.00000 0.00007 0.00007 2.09256 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09049 0.00000 0.00000 -0.00006 -0.00006 2.09043 A54 2.07063 0.00000 0.00000 0.00006 0.00006 2.07069 A55 1.94380 -0.00001 0.00000 -0.00011 -0.00011 1.94369 A56 1.94462 0.00000 0.00000 0.00004 0.00004 1.94465 A57 1.94489 0.00000 0.00000 -0.00006 -0.00006 1.94483 A58 1.85916 0.00000 0.00000 0.00004 0.00004 1.85920 A59 1.88383 0.00000 0.00000 0.00005 0.00005 1.88388 A60 1.88388 0.00000 0.00000 0.00004 0.00004 1.88392 D1 -3.10468 0.00005 0.00002 0.00078 0.00080 -3.10388 D2 -0.00951 -0.00003 -0.00004 -0.00077 -0.00081 -0.01032 D3 0.03129 0.00007 0.00002 0.00266 0.00268 0.03397 D4 3.12646 0.00000 -0.00004 0.00111 0.00107 3.12753 D5 2.09933 0.00001 0.00000 0.00100 0.00100 2.10033 D6 -2.11065 0.00001 0.00000 0.00101 0.00101 -2.10964 D7 -0.00535 0.00001 0.00000 0.00105 0.00105 -0.00430 D8 -1.03686 -0.00001 0.00000 -0.00081 -0.00080 -1.03767 D9 1.03634 -0.00001 0.00000 -0.00080 -0.00080 1.03554 D10 -3.14154 -0.00001 0.00000 -0.00076 -0.00076 3.14088 D11 -2.35619 -0.00014 0.00000 0.00000 0.00000 -2.35619 D12 1.92810 -0.00005 0.00007 0.00145 0.00152 1.92961 D13 -0.34027 -0.00005 0.00008 0.00274 0.00281 -0.33745 D14 0.83070 -0.00007 0.00006 0.00152 0.00158 0.83228 D15 -1.16820 0.00003 0.00013 0.00296 0.00309 -1.16511 D16 2.84663 0.00002 0.00013 0.00425 0.00439 2.85101 D17 0.92119 0.00004 -0.00002 0.00104 0.00102 0.92221 D18 3.01705 0.00004 -0.00002 0.00086 0.00084 3.01789 D19 -1.15824 0.00004 -0.00002 0.00087 0.00084 -1.15740 D20 -1.08018 0.00004 0.00002 0.00150 0.00152 -1.07866 D21 1.01568 0.00004 0.00002 0.00132 0.00134 1.01702 D22 3.12358 0.00004 0.00002 0.00133 0.00134 3.12492 D23 -3.03247 -0.00008 -0.00001 -0.00032 -0.00033 -3.03281 D24 -0.93662 -0.00007 -0.00001 -0.00050 -0.00051 -0.93713 D25 1.17128 -0.00007 -0.00001 -0.00050 -0.00051 1.17077 D26 1.25490 0.00001 -0.00006 0.00625 0.00619 1.26109 D27 -0.90464 0.00003 -0.00006 0.00671 0.00664 -0.89800 D28 -2.95132 0.00001 -0.00006 0.00621 0.00615 -2.94517 D29 -2.98194 0.00004 -0.00002 0.00782 0.00781 -2.97413 D30 1.14170 0.00006 -0.00002 0.00828 0.00826 1.14996 D31 -0.90498 0.00004 -0.00001 0.00778 0.00777 -0.89721 D32 -0.99646 -0.00002 -0.00005 0.00734 0.00729 -0.98918 D33 3.12718 0.00000 -0.00005 0.00779 0.00774 3.13492 D34 1.08050 -0.00003 -0.00005 0.00730 0.00725 1.08775 D35 3.02716 0.00004 0.00003 0.01635 0.01638 3.04354 D36 -1.16679 0.00003 0.00003 0.01675 0.01679 -1.15000 D37 0.92984 0.00004 0.00003 0.01643 0.01646 0.94629 D38 -1.09102 -0.00002 0.00003 0.01583 0.01586 -1.07516 D39 0.99821 -0.00002 0.00004 0.01623 0.01626 1.01447 D40 3.09483 -0.00002 0.00003 0.01591 0.01594 3.11077 D41 0.97338 0.00001 0.00003 0.01620 0.01623 0.98961 D42 3.06261 0.00000 0.00003 0.01660 0.01663 3.07925 D43 -1.12394 0.00000 0.00003 0.01628 0.01630 -1.10764 D44 -3.08180 -0.00003 0.00001 0.00076 0.00078 -3.08102 D45 -0.99798 -0.00001 0.00001 0.00088 0.00089 -0.99709 D46 1.09778 -0.00002 0.00001 0.00051 0.00052 1.09830 D47 1.01852 0.00000 0.00002 0.00197 0.00199 1.02051 D48 3.10234 0.00002 0.00001 0.00209 0.00210 3.10444 D49 -1.08508 0.00000 0.00001 0.00171 0.00173 -1.08336 D50 -1.05264 0.00000 0.00001 0.00155 0.00156 -1.05108 D51 1.03118 0.00002 0.00001 0.00166 0.00167 1.03285 D52 3.12694 0.00001 0.00001 0.00129 0.00130 3.12824 D53 1.22909 -0.00002 -0.00001 -0.00716 -0.00717 1.22192 D54 -1.90609 -0.00002 -0.00001 -0.00778 -0.00778 -1.91387 D55 -2.93464 -0.00001 -0.00001 -0.00806 -0.00807 -2.94271 D56 0.21336 -0.00001 -0.00001 -0.00867 -0.00869 0.20468 D57 -0.84772 0.00001 -0.00001 -0.00762 -0.00763 -0.85534 D58 2.30028 0.00001 -0.00001 -0.00823 -0.00824 2.29204 D59 -3.13373 0.00000 0.00000 -0.00054 -0.00054 -3.13428 D60 0.01201 0.00000 0.00000 -0.00051 -0.00052 0.01149 D61 0.00177 0.00000 0.00000 0.00004 0.00004 0.00181 D62 -3.13567 0.00000 0.00000 0.00007 0.00007 -3.13560 D63 3.13412 0.00000 0.00000 0.00051 0.00052 3.13464 D64 -0.00989 0.00000 0.00000 0.00043 0.00044 -0.00945 D65 -0.00127 0.00000 0.00000 -0.00008 -0.00008 -0.00134 D66 3.13791 0.00000 0.00000 -0.00015 -0.00015 3.13776 D67 -0.00116 0.00000 0.00000 0.00004 0.00004 -0.00112 D68 -3.14018 0.00000 0.00000 -0.00007 -0.00007 -3.14026 D69 3.13634 0.00000 0.00000 0.00001 0.00001 3.13635 D70 -0.00269 0.00000 0.00000 -0.00010 -0.00010 -0.00279 D71 -0.00002 0.00000 0.00000 -0.00009 -0.00008 -0.00010 D72 -3.14011 0.00000 0.00000 -0.00013 -0.00013 -3.14024 D73 3.13901 0.00000 0.00000 0.00003 0.00003 3.13903 D74 -0.00108 0.00000 0.00000 -0.00002 -0.00002 -0.00110 D75 0.00051 0.00000 0.00000 0.00005 0.00005 0.00056 D76 -3.13980 0.00000 0.00000 0.00003 0.00003 -3.13977 D77 3.14060 0.00000 0.00000 0.00010 0.00010 3.14069 D78 0.00029 0.00000 0.00000 0.00008 0.00008 0.00036 D79 0.00016 0.00000 0.00000 0.00003 0.00003 0.00019 D80 -3.13905 0.00000 0.00000 0.00011 0.00011 -3.13894 D81 3.14047 0.00000 0.00000 0.00005 0.00005 3.14052 D82 0.00127 0.00000 0.00000 0.00013 0.00013 0.00140 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.054852 0.001800 NO RMS Displacement 0.009891 0.001200 NO Predicted change in Energy=-1.896718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572543 0.442820 0.595139 2 6 0 0.664454 -0.026719 0.785819 3 6 0 1.555368 0.105202 2.002812 4 1 0 2.557770 0.376800 1.628733 5 6 0 1.710667 -1.276304 2.688286 6 1 0 2.040314 -2.037962 1.969372 7 1 0 2.447763 -1.242860 3.498566 8 1 0 0.756849 -1.617298 3.106991 9 14 0 1.166663 1.491636 3.274139 10 6 0 -0.387547 1.121608 4.295845 11 1 0 -0.529238 1.877108 5.078021 12 1 0 -1.288518 1.120536 3.672647 13 1 0 -0.332664 0.142837 4.786537 14 6 0 0.994564 3.167894 2.406681 15 1 0 0.833910 3.967001 3.140044 16 1 0 1.898683 3.419433 1.839555 17 1 0 0.155743 3.178425 1.703014 18 6 0 2.658750 1.583627 4.444939 19 6 0 3.896143 2.078865 3.989448 20 6 0 5.009851 2.148824 4.826912 21 6 0 4.913175 1.722781 6.153224 22 6 0 3.699069 1.229074 6.631301 23 6 0 2.589586 1.162328 5.785204 24 1 0 1.653767 0.775985 6.182213 25 1 0 3.614488 0.896771 7.663155 26 1 0 5.778336 1.776874 6.809228 27 1 0 5.951619 2.537200 4.446736 28 1 0 3.996965 2.422098 2.961093 29 6 0 -1.392821 0.214863 -0.643803 30 1 0 -2.331872 -0.306310 -0.411872 31 1 0 -1.672013 1.164553 -1.120556 32 1 0 -0.847128 -0.384868 -1.380394 33 1 0 -1.053957 1.034672 1.373608 34 1 0 1.097679 -0.626867 -0.021222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336782 0.000000 3 C 2.573623 1.514002 0.000000 4 H 3.297201 2.111392 1.103861 0.000000 5 C 3.542555 2.505075 1.550017 2.138455 0.000000 6 H 3.856140 2.709038 2.197599 2.492964 1.098011 7 H 4.515933 3.466725 2.202480 2.476222 1.095894 8 H 3.510096 2.815371 2.196327 3.066756 1.096065 9 Si 3.361829 2.957930 1.920823 2.425984 2.881085 10 C 3.766989 3.840006 3.172697 4.042663 3.568856 11 H 4.706941 4.844837 4.116083 4.866017 4.546648 12 H 3.231559 3.669341 3.450643 4.418671 3.963447 13 H 4.208961 4.126588 3.363808 4.287315 3.254507 14 C 3.628159 3.597460 3.139696 3.292267 4.510321 15 H 4.568862 4.639061 4.089900 4.259729 5.335263 16 H 4.063957 3.809153 3.335962 3.120329 4.775525 17 H 3.039954 3.372385 3.390211 3.691118 4.820079 18 C 5.153995 4.467616 3.060585 3.065558 3.487678 19 C 5.845266 5.014034 3.649835 3.203318 4.210284 20 C 7.209818 6.320276 4.907686 4.402399 5.214388 21 C 7.913514 7.065508 5.578292 5.275473 5.590739 22 C 7.436404 6.704890 5.223164 5.201405 5.077206 23 C 6.119928 5.487605 4.061232 4.230167 4.038604 24 H 6.023525 5.544739 4.234032 4.659479 4.052487 25 H 8.227646 7.540111 6.075034 6.148274 5.752922 26 H 8.984891 8.104702 6.612835 6.258577 6.545991 27 H 7.860401 6.923157 5.586984 4.911891 5.968302 28 H 5.513228 4.672703 3.499672 2.833674 4.356577 29 C 1.503262 2.516856 3.963384 4.560462 4.791454 30 H 2.161135 3.238920 4.594636 5.342219 5.185941 31 H 2.161791 3.242295 4.614503 5.105899 5.648680 32 H 2.159443 2.665639 4.178306 4.607419 4.887855 33 H 1.089983 2.103564 2.840491 3.680008 3.835640 34 H 2.076962 1.095070 2.200482 2.421067 2.852886 6 7 8 9 10 6 H 0.000000 7 H 1.771055 0.000000 8 H 1.765905 1.775591 0.000000 9 Si 3.863126 3.028044 3.140279 0.000000 10 C 4.614095 3.776949 3.197597 1.896411 0.000000 11 H 5.620860 4.592538 4.213057 2.505725 1.096656 12 H 4.894730 4.424447 3.463990 2.514842 1.095502 13 H 4.280576 3.363004 2.665706 2.520831 1.096259 14 C 5.327829 4.770613 4.842004 1.895242 3.109093 15 H 6.235821 5.465867 5.584928 2.501227 3.305162 16 H 5.460775 4.979034 5.317785 2.512029 4.066966 17 H 5.552770 5.293876 5.033035 2.517072 3.353869 18 C 4.430215 2.988171 3.956420 1.898832 3.084740 19 C 4.947027 3.656860 4.929049 2.882112 4.400025 20 C 5.874764 4.453349 5.935472 4.196796 5.519883 21 C 6.316734 4.681932 6.140904 4.730635 5.648798 22 C 5.929466 4.182134 5.401782 4.213378 4.708113 23 C 5.010401 3.321709 4.272946 2.904927 3.329139 24 H 5.080919 3.450815 3.998656 3.034192 2.800857 25 H 6.596199 4.825253 5.936773 5.060551 5.235037 26 H 7.207634 5.583189 7.102274 5.817710 6.690634 27 H 6.509050 5.240695 6.785308 5.036268 6.497053 28 H 4.970324 4.015074 5.180382 2.995726 4.764115 29 C 4.867270 5.833889 4.695354 4.850915 5.121805 30 H 5.271144 6.246083 4.862231 5.390643 5.289797 31 H 5.795268 6.641120 5.613397 5.241985 5.566786 32 H 4.721332 5.949513 4.922220 5.407522 5.890702 33 H 4.401196 4.686645 3.649189 2.958376 2.998522 34 H 2.615763 3.819827 3.298914 3.918190 4.888776 11 12 13 14 15 11 H 0.000000 12 H 1.767479 0.000000 13 H 1.769549 1.763605 0.000000 14 C 3.335289 3.317650 4.071390 0.000000 15 H 3.159363 3.590365 4.323895 1.096450 0.000000 16 H 4.331423 4.336289 4.939605 1.096511 1.767723 17 H 3.681480 3.193783 4.354475 1.094934 1.773927 18 C 3.263463 4.048680 3.337833 3.071468 3.273112 19 C 4.561764 5.281994 4.718725 3.479985 3.696460 20 C 5.551431 6.485302 5.706845 4.797765 4.856931 21 C 5.549750 6.706485 5.646493 5.610743 5.545825 22 C 4.550956 5.800123 4.564859 5.377804 5.281501 23 C 3.276901 4.416371 3.252114 4.240378 4.236208 24 H 2.682764 3.882483 2.508924 4.517789 4.484367 25 H 4.981409 6.325637 4.941999 6.297025 6.133226 26 H 6.541606 7.759468 6.641211 6.648446 6.535053 27 H 6.544902 7.417933 6.733547 5.397406 5.471994 28 H 5.026421 5.489690 5.222353 3.142928 3.524723 29 C 6.020640 4.411674 5.533327 4.870878 5.775324 30 H 6.177032 4.450592 5.587667 5.574900 6.395269 31 H 6.343187 4.808722 6.142598 4.854422 5.682083 32 H 6.850453 5.290963 6.210811 5.509617 6.496076 33 H 3.835063 2.312568 3.600516 3.132781 3.909334 34 H 5.909232 4.732021 5.074729 4.506169 5.582723 16 17 18 19 20 16 H 0.000000 17 H 1.764814 0.000000 18 C 3.276571 4.040617 0.000000 19 C 3.226300 4.519669 1.408501 0.000000 20 C 4.496456 5.863547 2.448065 1.395201 0.000000 21 C 5.529334 6.675060 2.831965 2.417245 1.396410 22 C 5.567755 6.375197 2.447069 2.782152 2.412448 23 C 4.597828 5.162608 1.406622 2.402471 2.783735 24 H 5.089841 5.298964 2.163422 3.396169 3.871024 25 H 6.574354 7.258936 3.426677 3.869470 3.399845 26 H 6.515164 7.723427 3.919059 3.403676 2.158354 27 H 4.899186 6.444483 3.428161 2.155032 1.087335 28 H 2.579790 4.112151 2.166946 1.088801 2.140537 29 C 5.222100 4.085132 6.647108 7.274246 8.640783 30 H 6.070228 4.775390 7.215732 7.990548 9.347376 31 H 5.157190 3.920322 7.064409 7.612652 8.999359 32 H 5.690365 4.817698 7.078182 7.576530 8.902496 33 H 3.823908 2.483458 4.849600 5.695301 7.066570 34 H 4.525112 4.282579 5.222052 5.589085 6.820114 21 22 23 24 25 21 C 0.000000 22 C 1.395119 0.000000 23 C 2.418390 1.396885 0.000000 24 H 3.394260 2.142482 1.087490 0.000000 25 H 2.156102 1.087338 2.155840 2.460123 0.000000 26 H 1.087094 2.157567 3.405058 4.290338 2.487170 27 H 2.157254 3.399632 3.871051 4.958355 4.300993 28 H 3.393845 3.870720 3.397549 4.309974 4.958054 29 C 9.393560 8.937735 7.621639 7.496069 9.723358 30 H 9.985409 9.398720 8.048689 7.780658 10.100132 31 H 9.827725 9.431011 8.114847 8.033818 10.255359 32 H 9.714868 9.352003 8.096333 8.049539 10.165352 33 H 7.676254 7.090302 5.723101 5.524615 7.834016 34 H 7.629065 7.380231 6.256324 6.384343 8.228332 26 27 28 29 30 26 H 0.000000 27 H 2.487869 0.000000 28 H 4.289258 2.457855 0.000000 29 C 10.460069 9.232964 6.849596 0.000000 30 H 11.057098 10.015380 7.673023 1.098740 0.000000 31 H 10.897895 9.539322 7.097788 1.098705 1.760990 32 H 10.753595 9.418964 7.084688 1.095456 1.774449 33 H 8.762252 7.796140 5.473288 2.203829 2.572788 34 H 8.622156 7.316741 5.157156 2.701611 3.466581 31 32 33 34 31 H 0.000000 32 H 1.774445 0.000000 33 H 2.572881 3.105221 0.000000 34 H 3.476911 2.384991 3.055454 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2705107 0.3026756 0.2997512 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7445481458 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000367 0.000243 0.000152 Rot= 1.000000 -0.000083 -0.000046 -0.000128 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938392930 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059590 -0.000124638 0.000069703 2 6 0.000066660 0.000170160 -0.000075525 3 6 -0.000047092 0.000057285 -0.000007591 4 1 0.000036690 -0.000109813 0.000000483 5 6 -0.000009936 -0.000005466 0.000025161 6 1 0.000002123 0.000009142 0.000003136 7 1 -0.000000485 -0.000000281 0.000002570 8 1 0.000001499 -0.000005556 0.000003692 9 14 -0.000008817 0.000006742 0.000008475 10 6 0.000006365 -0.000012247 -0.000015874 11 1 -0.000002626 -0.000003123 -0.000000363 12 1 0.000004915 0.000007145 -0.000023856 13 1 -0.000003685 0.000003500 0.000004333 14 6 0.000012532 -0.000003026 0.000002201 15 1 -0.000000245 0.000002082 0.000001489 16 1 0.000002178 0.000001692 -0.000000673 17 1 0.000013212 0.000024978 0.000013394 18 6 -0.000013067 -0.000013001 0.000004663 19 6 0.000018698 0.000004437 0.000003840 20 6 -0.000003407 -0.000003073 -0.000005324 21 6 -0.000002750 -0.000004258 0.000003031 22 6 0.000008095 0.000004165 0.000003782 23 6 -0.000007517 -0.000000580 -0.000010867 24 1 -0.000000058 -0.000004672 0.000001249 25 1 -0.000007354 -0.000002278 -0.000001062 26 1 -0.000000460 -0.000000075 -0.000001130 27 1 0.000001288 -0.000000378 0.000000385 28 1 0.000002862 -0.000002772 0.000003464 29 6 0.000019159 0.000005303 -0.000000789 30 1 -0.000007876 -0.000001798 -0.000003418 31 1 -0.000001827 0.000000311 -0.000000433 32 1 -0.000003841 0.000000531 -0.000001813 33 1 -0.000019294 -0.000014444 -0.000002433 34 1 0.000003650 0.000014003 -0.000003902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170160 RMS 0.000029364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127642 RMS 0.000019736 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 46 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-06 DEPred=-1.90D-06 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 1.1794D+00 1.7361D-01 Trust test= 5.53D-01 RLast= 5.79D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00049 0.00081 0.00140 0.00254 0.00283 Eigenvalues --- 0.00540 0.01073 0.01206 0.01994 0.02019 Eigenvalues --- 0.02098 0.02135 0.02165 0.02409 0.02497 Eigenvalues --- 0.02536 0.02646 0.02680 0.02743 0.02982 Eigenvalues --- 0.03287 0.03531 0.03727 0.04294 0.04359 Eigenvalues --- 0.04871 0.05135 0.05301 0.05355 0.05437 Eigenvalues --- 0.07016 0.07137 0.08176 0.09128 0.11548 Eigenvalues --- 0.11975 0.12157 0.12402 0.12770 0.12959 Eigenvalues --- 0.13755 0.14019 0.14173 0.14263 0.14690 Eigenvalues --- 0.14835 0.15142 0.15676 0.15824 0.16007 Eigenvalues --- 0.16023 0.16104 0.16153 0.16600 0.16800 Eigenvalues --- 0.17106 0.18308 0.18873 0.19257 0.19532 Eigenvalues --- 0.19861 0.21377 0.21906 0.22086 0.23332 Eigenvalues --- 0.28198 0.32017 0.32175 0.33404 0.33614 Eigenvalues --- 0.33748 0.33799 0.33929 0.33945 0.33979 Eigenvalues --- 0.34024 0.34101 0.34209 0.34359 0.34419 Eigenvalues --- 0.34660 0.34989 0.35118 0.35132 0.35143 Eigenvalues --- 0.35169 0.35211 0.35637 0.36922 0.41457 Eigenvalues --- 0.41559 0.45555 0.45845 0.46814 0.59946 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.28970642D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67971 0.32029 Iteration 1 RMS(Cart)= 0.00356760 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52615 0.00001 -0.00002 0.00004 0.00002 2.52617 R2 2.84075 0.00000 -0.00001 0.00002 0.00002 2.84077 R3 2.05977 0.00000 -0.00002 -0.00002 -0.00003 2.05973 R4 2.86105 0.00001 -0.00006 0.00009 0.00003 2.86108 R5 2.06938 0.00000 0.00001 -0.00002 -0.00001 2.06937 R6 2.08600 0.00001 0.00002 0.00000 0.00002 2.08602 R7 2.92911 0.00002 -0.00004 0.00002 -0.00002 2.92909 R8 3.62983 0.00000 0.00004 -0.00002 0.00002 3.62985 R9 2.07494 -0.00001 0.00000 -0.00002 -0.00002 2.07492 R10 2.07094 0.00000 -0.00001 -0.00002 -0.00003 2.07091 R11 2.07126 0.00000 0.00002 0.00001 0.00002 2.07129 R12 3.58370 -0.00002 0.00001 -0.00005 -0.00004 3.58365 R13 3.58149 0.00001 0.00000 0.00000 0.00001 3.58149 R14 3.58827 0.00000 0.00002 -0.00001 0.00000 3.58828 R15 2.07238 0.00000 0.00000 -0.00001 -0.00001 2.07237 R16 2.07020 0.00001 0.00000 -0.00001 0.00000 2.07020 R17 2.07163 0.00000 0.00001 -0.00001 0.00000 2.07162 R18 2.07199 0.00000 0.00001 0.00000 0.00001 2.07200 R19 2.07210 0.00000 0.00000 0.00000 0.00001 2.07211 R20 2.06912 -0.00002 0.00001 0.00000 0.00000 2.06913 R21 2.66168 0.00002 0.00001 0.00004 0.00005 2.66173 R22 2.65813 -0.00001 0.00001 -0.00003 -0.00003 2.65810 R23 2.63655 -0.00001 -0.00001 -0.00002 -0.00003 2.63652 R24 2.05754 0.00000 -0.00002 0.00001 -0.00001 2.05753 R25 2.63883 0.00000 -0.00001 0.00002 0.00001 2.63884 R26 2.05477 0.00000 0.00000 0.00000 0.00001 2.05477 R27 2.63639 0.00000 0.00000 -0.00002 -0.00001 2.63638 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63973 0.00000 0.00000 0.00002 0.00002 2.63975 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05506 0.00000 0.00001 -0.00001 0.00001 2.05507 R32 2.07632 0.00001 0.00002 0.00001 0.00002 2.07634 R33 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R34 2.07011 0.00000 0.00000 -0.00001 0.00000 2.07011 A1 2.17637 -0.00002 -0.00003 -0.00008 -0.00011 2.17625 A2 2.09157 0.00002 0.00006 0.00011 0.00016 2.09173 A3 2.01524 -0.00001 -0.00002 -0.00003 -0.00005 2.01519 A4 2.25052 0.00002 0.00016 -0.00001 0.00015 2.25067 A5 2.04144 -0.00001 -0.00005 -0.00006 -0.00011 2.04133 A6 1.99035 -0.00001 -0.00009 0.00007 -0.00002 1.99033 A7 1.85813 0.00002 -0.00006 0.00013 0.00007 1.85820 A8 1.91429 -0.00001 -0.00001 0.00027 0.00026 1.91455 A9 2.06671 0.00002 0.00023 -0.00042 -0.00020 2.06651 A10 1.85269 -0.00003 0.00045 -0.00009 0.00035 1.85305 A11 1.80335 0.00002 -0.00077 0.00028 -0.00049 1.80286 A12 1.95077 -0.00001 0.00015 -0.00012 0.00003 1.95080 A13 1.93776 -0.00001 0.00003 -0.00005 -0.00002 1.93774 A14 1.94676 0.00000 0.00004 -0.00005 0.00000 1.94676 A15 1.93803 0.00001 -0.00013 0.00017 0.00004 1.93807 A16 1.87899 0.00000 0.00001 0.00004 0.00004 1.87904 A17 1.87085 0.00000 0.00001 -0.00002 -0.00001 1.87084 A18 1.88847 -0.00001 0.00005 -0.00010 -0.00005 1.88841 A19 1.96232 -0.00003 0.00036 -0.00027 0.00009 1.96241 A20 1.93246 0.00004 -0.00003 -0.00004 -0.00007 1.93239 A21 1.85881 -0.00001 -0.00018 0.00019 0.00001 1.85882 A22 1.92276 0.00000 -0.00007 0.00009 0.00002 1.92278 A23 1.89786 0.00003 -0.00006 0.00022 0.00016 1.89801 A24 1.88675 -0.00003 -0.00003 -0.00019 -0.00022 1.88653 A25 1.93449 0.00001 -0.00004 0.00014 0.00010 1.93459 A26 1.94736 -0.00004 -0.00005 -0.00024 -0.00029 1.94707 A27 1.95447 0.00001 0.00012 0.00001 0.00013 1.95460 A28 1.87565 0.00001 -0.00006 0.00002 -0.00004 1.87561 A29 1.87790 -0.00001 -0.00002 0.00003 0.00000 1.87790 A30 1.87018 0.00001 0.00004 0.00005 0.00010 1.87028 A31 1.93026 -0.00001 -0.00005 -0.00002 -0.00007 1.93019 A32 1.94416 0.00000 0.00010 -0.00011 -0.00002 1.94414 A33 1.95219 0.00003 0.00010 0.00009 0.00019 1.95239 A34 1.87503 0.00000 -0.00005 0.00001 -0.00005 1.87498 A35 1.88660 -0.00002 -0.00009 0.00000 -0.00009 1.88651 A36 1.87243 -0.00001 -0.00001 0.00004 0.00003 1.87246 A37 2.10362 0.00000 0.00012 -0.00011 0.00001 2.10363 A38 2.13454 0.00000 -0.00011 0.00011 0.00001 2.13455 A39 2.04501 0.00000 -0.00001 0.00000 -0.00001 2.04499 A40 2.12326 0.00000 0.00001 0.00000 0.00001 2.12328 A41 2.09165 0.00000 0.00000 0.00001 0.00001 2.09166 A42 2.06826 0.00000 -0.00001 -0.00002 -0.00002 2.06824 A43 2.09388 0.00000 0.00000 0.00000 -0.00001 2.09387 A44 2.09372 0.00000 0.00000 0.00001 0.00000 2.09373 A45 2.09558 0.00000 0.00001 0.00000 0.00000 2.09558 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09772 0.00000 -0.00001 -0.00002 -0.00003 2.09769 A48 2.09834 0.00000 0.00001 0.00002 0.00003 2.09837 A49 2.09503 0.00000 0.00000 0.00000 0.00001 2.09504 A50 2.09559 0.00000 0.00002 0.00002 0.00004 2.09563 A51 2.09256 -0.00001 -0.00002 -0.00003 -0.00005 2.09251 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09043 0.00000 0.00002 0.00001 0.00003 2.09046 A54 2.07069 0.00000 -0.00002 -0.00001 -0.00003 2.07066 A55 1.94369 0.00000 0.00003 -0.00003 0.00001 1.94370 A56 1.94465 0.00000 -0.00001 0.00001 0.00000 1.94466 A57 1.94483 0.00000 0.00002 0.00003 0.00005 1.94488 A58 1.85920 0.00000 -0.00001 -0.00003 -0.00004 1.85916 A59 1.88388 -0.00001 -0.00002 -0.00001 -0.00003 1.88385 A60 1.88392 0.00000 -0.00001 0.00003 0.00001 1.88393 D1 -3.10388 0.00003 -0.00026 -0.00003 -0.00028 -3.10416 D2 -0.01032 -0.00004 0.00026 0.00004 0.00030 -0.01002 D3 0.03397 0.00002 -0.00086 0.00027 -0.00059 0.03338 D4 3.12753 -0.00005 -0.00034 0.00034 -0.00001 3.12753 D5 2.10033 0.00000 -0.00032 0.00018 -0.00014 2.10019 D6 -2.10964 -0.00001 -0.00032 0.00014 -0.00019 -2.10983 D7 -0.00430 0.00000 -0.00034 0.00020 -0.00014 -0.00444 D8 -1.03767 0.00000 0.00026 -0.00010 0.00016 -1.03751 D9 1.03554 0.00000 0.00025 -0.00015 0.00011 1.03565 D10 3.14088 0.00001 0.00024 -0.00008 0.00016 3.14104 D11 -2.35619 -0.00013 0.00000 0.00000 0.00000 -2.35619 D12 1.92961 -0.00010 -0.00049 -0.00009 -0.00057 1.92904 D13 -0.33745 -0.00008 -0.00090 0.00021 -0.00069 -0.33815 D14 0.83228 -0.00006 -0.00050 -0.00007 -0.00057 0.83171 D15 -1.16511 -0.00003 -0.00099 -0.00015 -0.00114 -1.16625 D16 2.85101 -0.00002 -0.00141 0.00014 -0.00126 2.84975 D17 0.92221 0.00000 -0.00033 0.00032 0.00000 0.92221 D18 3.01789 0.00000 -0.00027 0.00030 0.00004 3.01792 D19 -1.15740 0.00000 -0.00027 0.00026 -0.00001 -1.15740 D20 -1.07866 0.00000 -0.00049 0.00010 -0.00039 -1.07905 D21 1.01702 0.00000 -0.00043 0.00008 -0.00035 1.01667 D22 3.12492 0.00000 -0.00043 0.00004 -0.00039 3.12453 D23 -3.03281 0.00001 0.00011 -0.00013 -0.00002 -3.03283 D24 -0.93713 0.00000 0.00016 -0.00015 0.00002 -0.93711 D25 1.17077 0.00000 0.00016 -0.00019 -0.00002 1.17075 D26 1.26109 -0.00005 -0.00198 -0.00149 -0.00348 1.25761 D27 -0.89800 -0.00005 -0.00213 -0.00139 -0.00352 -0.90152 D28 -2.94517 -0.00003 -0.00197 -0.00125 -0.00322 -2.94839 D29 -2.97413 0.00000 -0.00250 -0.00135 -0.00386 -2.97799 D30 1.14996 -0.00001 -0.00265 -0.00125 -0.00389 1.14607 D31 -0.89721 0.00001 -0.00249 -0.00111 -0.00360 -0.90081 D32 -0.98918 -0.00003 -0.00233 -0.00136 -0.00370 -0.99287 D33 3.13492 -0.00004 -0.00248 -0.00126 -0.00374 3.13118 D34 1.08775 -0.00002 -0.00232 -0.00112 -0.00345 1.08430 D35 3.04354 -0.00001 -0.00525 0.00389 -0.00136 3.04218 D36 -1.15000 -0.00001 -0.00538 0.00384 -0.00153 -1.15154 D37 0.94629 -0.00001 -0.00527 0.00375 -0.00152 0.94477 D38 -1.07516 0.00002 -0.00508 0.00371 -0.00137 -1.07653 D39 1.01447 0.00001 -0.00521 0.00367 -0.00154 1.01293 D40 3.11077 0.00001 -0.00510 0.00358 -0.00153 3.10924 D41 0.98961 0.00000 -0.00520 0.00367 -0.00153 0.98808 D42 3.07925 0.00000 -0.00533 0.00363 -0.00170 3.07754 D43 -1.10764 -0.00001 -0.00522 0.00353 -0.00169 -1.10933 D44 -3.08102 0.00000 -0.00025 0.00043 0.00018 -3.08083 D45 -0.99709 -0.00001 -0.00028 0.00035 0.00007 -0.99702 D46 1.09830 0.00000 -0.00017 0.00039 0.00022 1.09852 D47 1.02051 0.00002 -0.00064 0.00074 0.00010 1.02061 D48 3.10444 0.00001 -0.00067 0.00066 -0.00001 3.10442 D49 -1.08336 0.00002 -0.00055 0.00069 0.00014 -1.08322 D50 -1.05108 0.00000 -0.00050 0.00053 0.00003 -1.05104 D51 1.03285 -0.00001 -0.00054 0.00045 -0.00008 1.03276 D52 3.12824 0.00000 -0.00042 0.00049 0.00007 3.12831 D53 1.22192 0.00002 0.00230 -0.00255 -0.00025 1.22168 D54 -1.91387 0.00002 0.00249 -0.00291 -0.00042 -1.91429 D55 -2.94271 -0.00001 0.00258 -0.00263 -0.00004 -2.94276 D56 0.20468 -0.00001 0.00278 -0.00300 -0.00021 0.20446 D57 -0.85534 -0.00001 0.00244 -0.00250 -0.00006 -0.85541 D58 2.29204 -0.00001 0.00264 -0.00287 -0.00023 2.29181 D59 -3.13428 0.00000 0.00017 -0.00034 -0.00016 -3.13444 D60 0.01149 0.00000 0.00017 -0.00032 -0.00015 0.01134 D61 0.00181 0.00000 -0.00001 0.00001 0.00000 0.00181 D62 -3.13560 0.00000 -0.00002 0.00003 0.00001 -3.13559 D63 3.13464 0.00000 -0.00017 0.00041 0.00024 3.13488 D64 -0.00945 0.00000 -0.00014 0.00040 0.00026 -0.00919 D65 -0.00134 0.00000 0.00002 0.00005 0.00008 -0.00127 D66 3.13776 0.00000 0.00005 0.00004 0.00009 3.13785 D67 -0.00112 0.00000 -0.00001 -0.00006 -0.00007 -0.00119 D68 -3.14026 0.00000 0.00002 -0.00003 0.00000 -3.14026 D69 3.13635 0.00000 0.00000 -0.00008 -0.00008 3.13626 D70 -0.00279 0.00000 0.00003 -0.00005 -0.00001 -0.00280 D71 -0.00010 0.00000 0.00003 0.00004 0.00007 -0.00003 D72 -3.14024 0.00000 0.00004 0.00005 0.00009 -3.14015 D73 3.13903 0.00000 -0.00001 0.00001 0.00000 3.13903 D74 -0.00110 0.00000 0.00001 0.00001 0.00002 -0.00108 D75 0.00056 0.00000 -0.00002 0.00002 0.00000 0.00056 D76 -3.13977 0.00000 -0.00001 -0.00002 -0.00003 -3.13980 D77 3.14069 0.00000 -0.00003 0.00001 -0.00002 3.14068 D78 0.00036 0.00000 -0.00002 -0.00002 -0.00005 0.00032 D79 0.00019 0.00000 -0.00001 -0.00007 -0.00008 0.00011 D80 -3.13894 0.00000 -0.00003 -0.00006 -0.00009 -3.13903 D81 3.14052 0.00000 -0.00002 -0.00003 -0.00005 3.14048 D82 0.00140 0.00000 -0.00004 -0.00002 -0.00006 0.00133 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012179 0.001800 NO RMS Displacement 0.003568 0.001200 NO Predicted change in Energy=-4.716057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574824 0.440608 0.597126 2 6 0 0.663450 -0.026455 0.785655 3 6 0 1.556241 0.106817 2.001146 4 1 0 2.557480 0.380549 1.625475 5 6 0 1.715059 -1.274287 2.686603 6 1 0 2.044723 -2.035504 1.967246 7 1 0 2.453478 -1.239439 3.495596 8 1 0 0.762561 -1.616843 3.107067 9 14 0 1.167397 1.492876 3.272851 10 6 0 -0.388015 1.123649 4.292973 11 1 0 -0.529113 1.878066 5.076294 12 1 0 -1.288434 1.125214 3.668983 13 1 0 -0.335166 0.143967 4.782062 14 6 0 0.997486 3.169685 2.406018 15 1 0 0.836941 3.968549 3.139675 16 1 0 1.902346 3.420722 1.839845 17 1 0 0.159270 3.181488 1.701648 18 6 0 2.658643 1.583430 4.444839 19 6 0 3.896787 2.077882 3.990455 20 6 0 5.009833 2.146959 4.828846 21 6 0 4.911729 1.720879 6.155046 22 6 0 3.696887 1.227946 6.632032 23 6 0 2.588076 1.161997 5.784973 24 1 0 1.651694 0.776159 6.181154 25 1 0 3.611156 0.895586 7.663772 26 1 0 5.776372 1.774375 6.811780 27 1 0 5.952189 2.534737 4.449509 28 1 0 3.998723 2.421200 2.962241 29 6 0 -1.396395 0.211541 -0.640764 30 1 0 -2.333947 -0.311885 -0.407781 31 1 0 -1.678457 1.160884 -1.116516 32 1 0 -0.850471 -0.386519 -1.378537 33 1 0 -1.056529 1.030778 1.376666 34 1 0 1.096704 -0.624984 -0.022566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336792 0.000000 3 C 2.573738 1.514020 0.000000 4 H 3.297338 2.111468 1.103873 0.000000 5 C 3.542647 2.505309 1.550007 2.138726 0.000000 6 H 3.856214 2.709308 2.197567 2.493399 1.098001 7 H 4.516005 3.466888 2.202458 2.476395 1.095877 8 H 3.510201 2.815690 2.196359 3.066990 1.096078 9 Si 3.361861 2.957782 1.920832 2.425582 2.881113 10 C 3.763075 3.837916 3.172783 4.042733 3.571196 11 H 4.704394 4.843448 4.116134 4.865980 4.547995 12 H 3.227108 3.667393 3.451231 4.418315 3.967826 13 H 4.202276 4.122808 3.363375 4.288055 3.256656 14 C 3.632094 3.598954 3.139632 3.289697 4.510269 15 H 4.572089 4.640212 4.089819 4.257558 5.335138 16 H 4.069618 3.811720 3.335832 3.117339 4.774430 17 H 3.044878 3.374039 3.390403 3.688153 4.821260 18 C 5.154245 4.467903 3.060606 3.066915 3.485439 19 C 5.847277 5.015321 3.649740 3.204343 4.206780 20 C 7.211621 6.321564 4.907684 4.404069 5.210534 21 C 7.914028 7.066217 5.578475 5.277878 5.587469 22 C 7.435557 6.704878 5.223447 5.204032 5.074960 23 C 6.118668 5.487238 4.061457 4.232377 4.037020 24 H 6.020909 5.543665 4.234335 4.661670 4.052188 25 H 8.225990 7.539737 6.075374 6.151141 5.751151 26 H 8.985464 8.105501 6.613052 6.261133 6.542606 27 H 7.863087 6.924904 5.586916 4.913222 5.964040 28 H 5.516688 4.674676 3.499399 2.833440 4.352898 29 C 1.503271 2.516798 3.963423 4.560431 4.791681 30 H 2.161157 3.238850 4.594759 5.342251 5.186124 31 H 2.161799 3.242307 4.614559 5.105938 5.648870 32 H 2.159483 2.665583 4.178266 4.607235 4.888297 33 H 1.089964 2.103655 2.840819 3.680457 3.835487 34 H 2.076900 1.095065 2.200481 2.420950 2.853691 6 7 8 9 10 6 H 0.000000 7 H 1.771061 0.000000 8 H 1.765902 1.775553 0.000000 9 Si 3.863130 3.028063 3.140339 0.000000 10 C 4.616002 3.780751 3.200078 1.896388 0.000000 11 H 5.621996 4.594920 4.214341 2.505778 1.096652 12 H 4.898570 4.429848 3.470045 2.514598 1.095501 13 H 4.282190 3.368284 2.666658 2.520907 1.096257 14 C 5.327590 4.769430 4.843295 1.895245 3.109096 15 H 6.235542 5.464706 5.585983 2.501178 3.305159 16 H 5.459570 4.976179 5.318084 2.512020 4.066957 17 H 5.553601 5.293981 5.036184 2.517222 3.353981 18 C 4.428549 2.985254 3.953038 1.898834 3.084897 19 C 4.944033 3.651389 4.924910 2.882144 4.400182 20 C 5.871425 4.447493 5.930434 4.196815 5.520062 21 C 6.314096 4.677516 6.135647 4.730651 5.649008 22 C 5.927899 4.179866 5.397080 4.213384 4.708344 23 C 5.009420 3.320580 4.269149 2.904921 3.329362 24 H 5.081037 3.452204 3.995876 3.034214 2.801141 25 H 6.595106 4.824131 5.932146 5.060524 5.235233 26 H 7.204853 5.578689 7.096729 5.817724 6.690853 27 H 6.505154 5.234054 6.780118 5.036292 6.497220 28 H 4.966925 4.009055 5.176825 2.995775 4.764238 29 C 4.867465 5.834068 4.695777 4.850900 5.117669 30 H 5.271088 6.246291 4.862658 5.391069 5.286256 31 H 5.795563 6.641236 5.613644 5.241722 5.561403 32 H 4.721818 5.949852 4.923030 5.407341 5.887318 33 H 4.400981 4.686566 3.648737 2.958868 2.993391 34 H 2.616802 3.820452 3.300006 3.917921 4.887330 11 12 13 14 15 11 H 0.000000 12 H 1.767451 0.000000 13 H 1.769545 1.763665 0.000000 14 C 3.336039 3.316681 4.071427 0.000000 15 H 3.160177 3.589142 4.324200 1.096454 0.000000 16 H 4.332018 4.335456 4.939658 1.096514 1.767699 17 H 3.682529 3.192885 4.354303 1.094935 1.773873 18 C 3.263025 4.048622 3.338962 3.071227 3.272743 19 C 4.561530 5.281802 4.719755 3.479715 3.696093 20 C 5.550986 6.485169 5.708167 4.797394 4.856389 21 C 5.548979 6.706516 5.648154 5.610307 5.545123 22 C 4.549950 5.800314 4.566711 5.377389 5.280792 23 C 3.275950 4.416571 3.253853 4.240061 4.235660 24 H 2.681573 3.882937 2.510924 4.517589 4.483947 25 H 4.980174 6.325903 4.943949 6.296568 6.132441 26 H 6.540780 7.759516 6.642957 6.647961 6.534275 27 H 6.544567 7.417723 6.734776 5.397045 5.471494 28 H 5.026481 5.489362 5.223039 3.142775 3.524576 29 C 6.017827 4.406855 5.526104 4.874851 5.778808 30 H 6.174820 4.447286 5.580090 5.580075 6.400085 31 H 6.339263 4.801499 6.134475 4.858416 5.685541 32 H 6.848100 5.287212 6.204832 5.512204 6.498325 33 H 3.831882 2.305952 3.592148 3.139023 3.914579 34 H 5.908208 4.730709 5.072079 4.506371 5.582812 16 17 18 19 20 16 H 0.000000 17 H 1.764836 0.000000 18 C 3.276221 4.040514 0.000000 19 C 3.225854 4.519470 1.408526 0.000000 20 C 4.495896 5.863240 2.448085 1.395186 0.000000 21 C 5.528727 6.674729 2.831978 2.417233 1.396415 22 C 5.567199 6.374931 2.447066 2.782137 2.412445 23 C 4.597401 5.162459 1.406607 2.402470 2.783744 24 H 5.089549 5.298954 2.163429 3.396187 3.871037 25 H 6.573772 7.258635 3.426652 3.869453 3.399859 26 H 6.514498 7.723034 3.919070 3.403651 2.158340 27 H 4.898628 6.444140 3.428185 2.155024 1.087338 28 H 2.579461 4.111999 2.166972 1.088798 2.140505 29 C 5.228188 4.089936 6.647464 7.276619 8.643045 30 H 6.077034 4.782204 7.215684 7.992340 9.348758 31 H 5.164212 3.924555 7.065243 7.616127 9.002939 32 H 5.694828 4.820560 7.078580 7.578642 8.904678 33 H 3.831619 2.491853 4.849909 5.697689 7.068533 34 H 4.526076 4.282631 5.222495 5.590195 6.821469 21 22 23 24 25 21 C 0.000000 22 C 1.395113 0.000000 23 C 2.418401 1.396897 0.000000 24 H 3.394261 2.142479 1.087494 0.000000 25 H 2.156120 1.087336 2.155819 2.460063 0.000000 26 H 1.087092 2.157581 3.405080 4.290349 2.487232 27 H 2.157262 3.399632 3.871063 4.958371 4.301016 28 H 3.393823 3.870701 3.397547 4.310001 4.958034 29 C 9.394337 8.936899 7.620333 7.493211 9.721564 30 H 9.985122 9.396862 8.046666 7.777097 10.097138 31 H 9.829536 9.430739 8.113807 8.030810 10.253968 32 H 9.715913 9.351695 8.095517 8.047458 10.164314 33 H 7.676540 7.088915 5.721323 5.521088 7.831556 34 H 7.630228 7.380920 6.256596 6.384149 8.228876 26 27 28 29 30 26 H 0.000000 27 H 2.487848 0.000000 28 H 4.289215 2.457821 0.000000 29 C 10.460949 9.236331 6.853579 0.000000 30 H 11.056755 10.017813 7.676556 1.098754 0.000000 31 H 10.899943 9.544364 7.103171 1.098704 1.760971 32 H 10.754805 9.422104 7.088042 1.095453 1.774440 33 H 8.762531 7.799128 5.477490 2.203788 2.572701 34 H 8.623486 7.318403 5.158491 2.701386 3.466380 31 32 33 34 31 H 0.000000 32 H 1.774450 0.000000 33 H 2.572874 3.105211 0.000000 34 H 3.476719 2.384747 3.055456 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2710219 0.3026979 0.2997099 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7539923535 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000005 -0.000062 -0.000109 Rot= 1.000000 0.000036 0.000037 0.000071 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938393350 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054457 -0.000143170 0.000061551 2 6 0.000105409 0.000189368 -0.000097052 3 6 -0.000081971 0.000114478 0.000042254 4 1 0.000038513 -0.000156440 -0.000010041 5 6 -0.000007953 -0.000005548 0.000002188 6 1 0.000000763 -0.000000106 -0.000000854 7 1 0.000001148 -0.000000669 -0.000000507 8 1 -0.000001248 0.000002362 -0.000003264 9 14 -0.000002615 0.000006296 0.000004219 10 6 0.000005305 -0.000001165 -0.000005168 11 1 0.000000354 -0.000000391 0.000002252 12 1 -0.000001739 0.000000317 0.000004412 13 1 -0.000002859 -0.000000184 -0.000001320 14 6 0.000003335 -0.000002131 -0.000002372 15 1 -0.000000255 0.000000833 0.000000962 16 1 0.000000697 -0.000000566 0.000002061 17 1 -0.000000901 0.000001724 -0.000000319 18 6 -0.000000388 -0.000001084 -0.000001331 19 6 0.000000125 -0.000000633 0.000000665 20 6 0.000000247 -0.000000758 0.000003626 21 6 0.000000344 -0.000002016 0.000000122 22 6 -0.000000984 -0.000002178 0.000001136 23 6 -0.000001508 -0.000001968 -0.000000653 24 1 -0.000001754 -0.000001594 0.000000811 25 1 -0.000002403 -0.000001393 0.000000709 26 1 -0.000001298 -0.000002711 0.000002007 27 1 -0.000000220 -0.000001708 0.000001116 28 1 0.000000427 -0.000001508 0.000000756 29 6 0.000005221 0.000003904 0.000002495 30 1 -0.000002057 0.000000811 -0.000002799 31 1 0.000000881 0.000001740 -0.000001202 32 1 0.000000141 0.000001975 -0.000001443 33 1 0.000000672 0.000003602 -0.000003880 34 1 0.000001027 0.000000507 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189368 RMS 0.000035946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125430 RMS 0.000015256 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 46 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.20D-07 DEPred=-4.72D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 1.21D-02 DXMaxT set to 7.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00051 0.00081 0.00139 0.00254 0.00284 Eigenvalues --- 0.00613 0.01089 0.01205 0.01993 0.02018 Eigenvalues --- 0.02098 0.02135 0.02165 0.02408 0.02496 Eigenvalues --- 0.02534 0.02646 0.02689 0.02744 0.02989 Eigenvalues --- 0.03284 0.03536 0.03728 0.04296 0.04351 Eigenvalues --- 0.04862 0.05132 0.05302 0.05351 0.05439 Eigenvalues --- 0.07016 0.07137 0.08180 0.09160 0.11559 Eigenvalues --- 0.11977 0.12175 0.12407 0.12770 0.12976 Eigenvalues --- 0.13768 0.14017 0.14179 0.14267 0.14706 Eigenvalues --- 0.14839 0.15141 0.15679 0.15818 0.16007 Eigenvalues --- 0.16023 0.16103 0.16151 0.16602 0.16808 Eigenvalues --- 0.17116 0.18308 0.18874 0.19262 0.19527 Eigenvalues --- 0.19862 0.21452 0.21906 0.22087 0.23331 Eigenvalues --- 0.28154 0.32016 0.32173 0.33401 0.33615 Eigenvalues --- 0.33749 0.33802 0.33929 0.33945 0.33981 Eigenvalues --- 0.34029 0.34097 0.34209 0.34357 0.34418 Eigenvalues --- 0.34662 0.34990 0.35118 0.35132 0.35143 Eigenvalues --- 0.35169 0.35211 0.35637 0.36918 0.41457 Eigenvalues --- 0.41559 0.45552 0.45843 0.46814 0.59972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.45529029D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81795 0.13180 0.05025 Iteration 1 RMS(Cart)= 0.00040906 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52617 -0.00001 -0.00001 -0.00001 -0.00001 2.52616 R2 2.84077 0.00000 0.00000 0.00000 -0.00001 2.84076 R3 2.05973 0.00000 0.00000 0.00000 0.00000 2.05974 R4 2.86108 -0.00001 -0.00002 -0.00001 -0.00003 2.86106 R5 2.06937 0.00000 0.00000 0.00000 0.00000 2.06938 R6 2.08602 0.00000 0.00000 0.00000 0.00000 2.08602 R7 2.92909 0.00000 0.00000 0.00002 0.00001 2.92910 R8 3.62985 0.00000 0.00000 0.00001 0.00002 3.62986 R9 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R10 2.07091 0.00000 0.00000 0.00000 0.00001 2.07091 R11 2.07129 0.00000 0.00000 -0.00001 -0.00001 2.07128 R12 3.58365 0.00000 0.00001 -0.00001 0.00000 3.58365 R13 3.58149 0.00000 0.00000 -0.00001 -0.00001 3.58149 R14 3.58828 0.00000 0.00000 -0.00001 -0.00001 3.58827 R15 2.07237 0.00000 0.00000 0.00000 0.00001 2.07238 R16 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 R17 2.07162 0.00000 0.00000 0.00000 0.00000 2.07162 R18 2.07200 0.00000 0.00000 0.00000 0.00000 2.07200 R19 2.07211 0.00000 0.00000 0.00000 0.00000 2.07211 R20 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R21 2.66173 0.00000 -0.00001 0.00000 0.00000 2.66173 R22 2.65810 0.00000 0.00001 0.00000 0.00000 2.65810 R23 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R24 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R25 2.63884 0.00000 0.00000 0.00000 0.00000 2.63884 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63638 0.00000 0.00000 0.00000 0.00000 2.63639 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63975 0.00000 0.00000 0.00000 0.00000 2.63975 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R32 2.07634 0.00000 0.00000 0.00001 0.00001 2.07635 R33 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R34 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A1 2.17625 0.00000 0.00001 -0.00001 0.00001 2.17626 A2 2.09173 0.00000 -0.00002 0.00002 0.00000 2.09173 A3 2.01519 0.00000 0.00001 -0.00001 0.00000 2.01519 A4 2.25067 0.00000 0.00000 -0.00001 -0.00001 2.25065 A5 2.04133 0.00000 0.00001 0.00000 0.00001 2.04134 A6 1.99033 0.00000 -0.00001 0.00001 0.00000 1.99034 A7 1.85820 0.00000 -0.00002 0.00005 0.00003 1.85823 A8 1.91455 -0.00002 -0.00005 0.00002 -0.00003 1.91451 A9 2.06651 0.00002 0.00007 -0.00003 0.00004 2.06655 A10 1.85305 -0.00004 0.00001 0.00003 0.00004 1.85308 A11 1.80286 0.00004 -0.00003 0.00000 -0.00003 1.80283 A12 1.95080 0.00000 0.00002 -0.00005 -0.00003 1.95077 A13 1.93774 0.00000 0.00001 -0.00001 0.00000 1.93774 A14 1.94676 0.00000 0.00001 0.00000 0.00001 1.94677 A15 1.93807 0.00000 -0.00003 0.00000 -0.00003 1.93805 A16 1.87904 0.00000 -0.00001 -0.00001 -0.00002 1.87902 A17 1.87084 0.00000 0.00000 0.00001 0.00001 1.87085 A18 1.88841 0.00000 0.00002 0.00001 0.00002 1.88844 A19 1.96241 0.00000 0.00004 -0.00003 0.00001 1.96242 A20 1.93239 0.00000 0.00001 0.00003 0.00004 1.93243 A21 1.85882 0.00000 -0.00003 -0.00002 -0.00005 1.85877 A22 1.92278 0.00000 -0.00001 0.00005 0.00003 1.92282 A23 1.89801 0.00000 -0.00004 0.00000 -0.00004 1.89797 A24 1.88653 0.00000 0.00004 -0.00003 0.00000 1.88653 A25 1.93459 0.00000 -0.00002 0.00001 -0.00002 1.93457 A26 1.94707 0.00001 0.00004 0.00002 0.00006 1.94714 A27 1.95460 0.00000 0.00000 0.00000 0.00000 1.95460 A28 1.87561 0.00000 0.00000 -0.00002 -0.00002 1.87559 A29 1.87790 0.00000 0.00000 -0.00001 -0.00002 1.87789 A30 1.87028 0.00000 -0.00001 0.00000 -0.00001 1.87026 A31 1.93019 0.00000 0.00001 -0.00001 0.00000 1.93019 A32 1.94414 0.00000 0.00002 -0.00003 -0.00001 1.94413 A33 1.95239 0.00000 -0.00002 0.00004 0.00002 1.95241 A34 1.87498 0.00000 0.00000 0.00000 0.00000 1.87498 A35 1.88651 0.00000 0.00000 -0.00001 -0.00001 1.88650 A36 1.87246 0.00000 -0.00001 0.00001 0.00000 1.87246 A37 2.10363 0.00000 0.00002 -0.00001 0.00001 2.10364 A38 2.13455 0.00000 -0.00002 0.00001 -0.00001 2.13454 A39 2.04499 0.00000 0.00000 0.00000 0.00000 2.04500 A40 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A41 2.09166 0.00000 0.00000 0.00000 0.00000 2.09167 A42 2.06824 0.00000 0.00000 -0.00001 0.00000 2.06823 A43 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A44 2.09373 0.00000 0.00000 -0.00001 -0.00001 2.09372 A45 2.09558 0.00000 0.00000 0.00001 0.00001 2.09559 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A50 2.09563 0.00000 0.00000 0.00001 0.00000 2.09564 A51 2.09251 0.00000 0.00001 -0.00001 0.00000 2.09251 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A54 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 A55 1.94370 0.00000 0.00000 0.00001 0.00001 1.94371 A56 1.94466 0.00000 0.00000 0.00001 0.00001 1.94466 A57 1.94488 0.00000 -0.00001 0.00001 0.00000 1.94489 A58 1.85916 0.00000 0.00001 -0.00001 -0.00001 1.85915 A59 1.88385 0.00000 0.00000 -0.00001 -0.00001 1.88384 A60 1.88393 0.00000 0.00000 0.00000 0.00000 1.88393 D1 -3.10416 0.00003 0.00001 0.00004 0.00005 -3.10412 D2 -0.01002 -0.00003 -0.00001 0.00002 0.00001 -0.01001 D3 0.03338 0.00003 -0.00003 0.00008 0.00005 0.03343 D4 3.12753 -0.00003 -0.00005 0.00006 0.00001 3.12753 D5 2.10019 0.00000 -0.00003 -0.00001 -0.00004 2.10016 D6 -2.10983 0.00000 -0.00002 -0.00002 -0.00003 -2.10986 D7 -0.00444 0.00000 -0.00003 0.00000 -0.00003 -0.00447 D8 -1.03751 0.00000 0.00001 -0.00005 -0.00004 -1.03755 D9 1.03565 0.00000 0.00002 -0.00005 -0.00003 1.03562 D10 3.14104 0.00000 0.00001 -0.00004 -0.00003 3.14101 D11 -2.35619 -0.00013 0.00000 0.00000 0.00000 -2.35619 D12 1.92904 -0.00007 0.00003 -0.00007 -0.00004 1.92900 D13 -0.33815 -0.00006 -0.00002 0.00002 0.00000 -0.33814 D14 0.83171 -0.00006 0.00002 0.00002 0.00004 0.83175 D15 -1.16625 0.00000 0.00005 -0.00005 0.00000 -1.16625 D16 2.84975 0.00000 0.00001 0.00003 0.00004 2.84979 D17 0.92221 -0.00001 -0.00005 0.00017 0.00012 0.92232 D18 3.01792 -0.00002 -0.00005 0.00015 0.00010 3.01803 D19 -1.15740 -0.00001 -0.00004 0.00016 0.00012 -1.15728 D20 -1.07905 0.00002 -0.00001 0.00009 0.00008 -1.07897 D21 1.01667 0.00002 0.00000 0.00007 0.00007 1.01673 D22 3.12453 0.00002 0.00000 0.00008 0.00009 3.12461 D23 -3.03283 0.00000 0.00002 0.00009 0.00011 -3.03271 D24 -0.93711 0.00000 0.00002 0.00007 0.00010 -0.93701 D25 1.17075 0.00000 0.00003 0.00009 0.00012 1.17087 D26 1.25761 -0.00001 0.00032 0.00006 0.00039 1.25800 D27 -0.90152 -0.00001 0.00031 0.00000 0.00030 -0.90121 D28 -2.94839 -0.00001 0.00028 0.00003 0.00031 -2.94808 D29 -2.97799 0.00003 0.00031 0.00011 0.00042 -2.97757 D30 1.14607 0.00002 0.00029 0.00004 0.00034 1.14640 D31 -0.90081 0.00002 0.00027 0.00007 0.00034 -0.90047 D32 -0.99287 0.00000 0.00031 0.00012 0.00043 -0.99244 D33 3.13118 0.00000 0.00029 0.00006 0.00035 3.13153 D34 1.08430 0.00000 0.00026 0.00009 0.00035 1.08466 D35 3.04218 0.00000 -0.00058 -0.00040 -0.00097 3.04121 D36 -1.15154 0.00000 -0.00056 -0.00040 -0.00097 -1.15250 D37 0.94477 0.00000 -0.00055 -0.00038 -0.00094 0.94384 D38 -1.07653 0.00000 -0.00055 -0.00034 -0.00089 -1.07742 D39 1.01293 0.00000 -0.00054 -0.00034 -0.00088 1.01205 D40 3.10924 0.00000 -0.00052 -0.00033 -0.00085 3.10839 D41 0.98808 0.00000 -0.00054 -0.00035 -0.00088 0.98719 D42 3.07754 0.00000 -0.00053 -0.00035 -0.00088 3.07667 D43 -1.10933 0.00000 -0.00051 -0.00034 -0.00085 -1.11018 D44 -3.08083 0.00000 -0.00007 0.00006 -0.00001 -3.08084 D45 -0.99702 0.00000 -0.00006 0.00004 -0.00002 -0.99704 D46 1.09852 0.00000 -0.00007 0.00006 -0.00001 1.09851 D47 1.02061 0.00000 -0.00012 0.00005 -0.00007 1.02054 D48 3.10442 0.00000 -0.00010 0.00002 -0.00008 3.10434 D49 -1.08322 0.00000 -0.00011 0.00004 -0.00007 -1.08329 D50 -1.05104 0.00000 -0.00008 0.00004 -0.00005 -1.05109 D51 1.03276 0.00000 -0.00007 0.00001 -0.00006 1.03271 D52 3.12831 0.00000 -0.00008 0.00003 -0.00004 3.12826 D53 1.22168 0.00000 0.00041 -0.00034 0.00007 1.22175 D54 -1.91429 0.00000 0.00047 -0.00041 0.00006 -1.91423 D55 -2.94276 0.00000 0.00041 -0.00039 0.00003 -2.94273 D56 0.20446 0.00000 0.00048 -0.00046 0.00002 0.20448 D57 -0.85541 0.00000 0.00039 -0.00035 0.00005 -0.85536 D58 2.29181 0.00000 0.00046 -0.00042 0.00004 2.29185 D59 -3.13444 0.00000 0.00006 -0.00009 -0.00003 -3.13447 D60 0.01134 0.00000 0.00005 -0.00009 -0.00003 0.01131 D61 0.00181 0.00000 0.00000 -0.00002 -0.00002 0.00179 D62 -3.13559 0.00000 -0.00001 -0.00002 -0.00002 -3.13562 D63 3.13488 0.00000 -0.00007 0.00010 0.00003 3.13490 D64 -0.00919 0.00000 -0.00007 0.00008 0.00001 -0.00917 D65 -0.00127 0.00000 -0.00001 0.00003 0.00002 -0.00125 D66 3.13785 0.00000 -0.00001 0.00001 0.00000 3.13785 D67 -0.00119 0.00000 0.00001 0.00001 0.00002 -0.00117 D68 -3.14026 0.00000 0.00000 0.00001 0.00001 -3.14025 D69 3.13626 0.00000 0.00001 0.00000 0.00002 3.13628 D70 -0.00280 0.00000 0.00001 0.00000 0.00001 -0.00279 D71 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00004 D72 -3.14015 0.00000 -0.00001 0.00001 0.00000 -3.14015 D73 3.13903 0.00000 0.00000 0.00000 0.00000 3.13904 D74 -0.00108 0.00000 0.00000 0.00001 0.00001 -0.00107 D75 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D76 -3.13980 0.00000 0.00000 0.00001 0.00002 -3.13978 D77 3.14068 0.00000 0.00000 -0.00001 -0.00001 3.14067 D78 0.00032 0.00000 0.00000 0.00000 0.00001 0.00032 D79 0.00011 0.00000 0.00001 -0.00002 0.00000 0.00011 D80 -3.13903 0.00000 0.00001 0.00000 0.00001 -3.13902 D81 3.14048 0.00000 0.00001 -0.00003 -0.00002 3.14045 D82 0.00133 0.00000 0.00001 -0.00002 -0.00001 0.00132 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001695 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.138659D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3368 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,33) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.514 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0951 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1039 -DE/DX = 0.0 ! ! R7 R(3,5) 1.55 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9208 -DE/DX = 0.0 ! ! R9 R(5,6) 1.098 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0961 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8964 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8952 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8988 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6902 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.8474 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.4621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.9537 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.9596 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.0377 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.4672 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6953 -DE/DX = 0.0 ! ! A9 A(2,3,9) 118.4025 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.1717 -DE/DX = 0.0 ! ! A11 A(4,3,9) 103.2964 -DE/DX = 0.0 ! ! A12 A(5,3,9) 111.7725 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0244 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.541 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0434 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6609 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1913 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1981 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.438 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.7179 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.5028 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.1673 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.7481 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.0901 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.8439 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.5591 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.9903 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4647 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.596 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1589 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5917 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.3911 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.8634 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4286 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0891 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2839 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5293 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3004 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1696 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6548 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8435 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5013 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9701 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9617 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0681 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5835 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1887 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2277 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.037 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.071 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.892 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.585 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7745 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6403 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3658 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4205 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4336 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5218 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9368 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9412 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.8555 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) -0.574 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 1.9125 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) 179.194 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 120.3322 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.8845 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.2545 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.4448 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.3385 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.9684 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -134.9999 -DE/DX = -0.0001 ! ! D12 D(1,2,3,5) 110.5258 -DE/DX = -0.0001 ! ! D13 D(1,2,3,9) -19.3744 -DE/DX = -0.0001 ! ! D14 D(34,2,3,4) 47.6532 -DE/DX = -0.0001 ! ! D15 D(34,2,3,5) -66.8211 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 163.2787 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.8386 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 172.9143 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -66.3143 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -61.825 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 58.2507 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 179.0221 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -173.7681 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -53.6924 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 67.079 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 72.056 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -51.6531 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -168.9304 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -170.6261 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 65.6648 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -51.6126 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -56.8875 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 179.4034 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 62.126 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 174.3043 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -65.9782 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 54.1316 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.6808 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.0368 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.1465 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 56.6127 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 176.3303 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -63.5599 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.5187 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.1253 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 62.9406 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.4768 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.8703 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.0639 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.2204 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.173 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.2389 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 69.9968 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -109.6809 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -168.6074 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 11.7148 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -49.0111 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 131.3112 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.5902 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.6499 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1036 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6563 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6154 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5265 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0726 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7856 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0683 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9237 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6947 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1607 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) -0.0018 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9172 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8535 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.062 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.032 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8973 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9475 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0181 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) 0.0065 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8532 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.936 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01169031 RMS(Int)= 0.00513842 Iteration 2 RMS(Cart)= 0.00010079 RMS(Int)= 0.00513820 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00513820 Iteration 1 RMS(Cart)= 0.00711906 RMS(Int)= 0.00313538 Iteration 2 RMS(Cart)= 0.00433879 RMS(Int)= 0.00348840 Iteration 3 RMS(Cart)= 0.00264560 RMS(Int)= 0.00398663 Iteration 4 RMS(Cart)= 0.00161367 RMS(Int)= 0.00436135 Iteration 5 RMS(Cart)= 0.00098445 RMS(Int)= 0.00460965 Iteration 6 RMS(Cart)= 0.00060065 RMS(Int)= 0.00476727 Iteration 7 RMS(Cart)= 0.00036651 RMS(Int)= 0.00486549 Iteration 8 RMS(Cart)= 0.00022365 RMS(Int)= 0.00492614 Iteration 9 RMS(Cart)= 0.00013648 RMS(Int)= 0.00496340 Iteration 10 RMS(Cart)= 0.00008329 RMS(Int)= 0.00498624 Iteration 11 RMS(Cart)= 0.00005083 RMS(Int)= 0.00500020 Iteration 12 RMS(Cart)= 0.00003102 RMS(Int)= 0.00500874 Iteration 13 RMS(Cart)= 0.00001893 RMS(Int)= 0.00501396 Iteration 14 RMS(Cart)= 0.00001155 RMS(Int)= 0.00501714 Iteration 15 RMS(Cart)= 0.00000705 RMS(Int)= 0.00501908 Iteration 16 RMS(Cart)= 0.00000430 RMS(Int)= 0.00502027 Iteration 17 RMS(Cart)= 0.00000263 RMS(Int)= 0.00502099 Iteration 18 RMS(Cart)= 0.00000160 RMS(Int)= 0.00502143 Iteration 19 RMS(Cart)= 0.00000098 RMS(Int)= 0.00502170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559759 0.465402 0.594717 2 6 0 0.657432 -0.048529 0.798615 3 6 0 1.553228 0.077996 2.012601 4 1 0 2.544402 0.389037 1.639108 5 6 0 1.714710 -1.298470 2.706731 6 1 0 2.050551 -2.062481 1.993210 7 1 0 2.449512 -1.255943 3.518654 8 1 0 0.761802 -1.642456 3.125083 9 14 0 1.160774 1.470939 3.275666 10 6 0 -0.389033 1.100210 4.303746 11 1 0 -0.531218 1.858898 5.082740 12 1 0 -1.291722 1.093107 3.683073 13 1 0 -0.329327 0.123976 4.798914 14 6 0 0.978462 3.140538 2.397501 15 1 0 0.815831 3.943696 3.125997 16 1 0 1.880001 3.392636 1.826523 17 1 0 0.137852 3.142603 1.695886 18 6 0 2.655428 1.578245 4.441891 19 6 0 3.889207 2.076457 3.979806 20 6 0 5.004655 2.157812 4.813906 21 6 0 4.913434 1.740620 6.143422 22 6 0 3.703022 1.244205 6.628015 23 6 0 2.591763 1.165948 5.785215 24 1 0 1.658925 0.777634 6.187304 25 1 0 3.622644 0.918719 7.662378 26 1 0 5.779957 1.803691 6.796828 27 1 0 5.943507 2.548222 4.428620 28 1 0 3.985739 2.413016 2.948836 29 6 0 -1.376787 0.261949 -0.650654 30 1 0 -2.336454 -0.223425 -0.425047 31 1 0 -1.616734 1.219094 -1.133994 32 1 0 -0.846900 -0.360801 -1.379698 33 1 0 -1.026209 1.078018 1.366225 34 1 0 1.085179 -0.649935 -0.010407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336882 0.000000 3 C 2.573944 1.514008 0.000000 4 H 3.276033 2.111527 1.103933 0.000000 5 C 3.570021 2.514179 1.550017 2.162379 0.000000 6 H 3.893545 2.724673 2.197579 2.525712 1.098005 7 H 4.535211 3.473904 2.202479 2.499531 1.095884 8 H 3.548569 2.822047 2.196344 3.084274 1.096074 9 Si 3.340482 2.949223 1.920844 2.400679 2.880999 10 C 3.766832 3.834141 3.172797 4.026301 3.567893 11 H 4.699468 4.837861 4.116100 4.845465 4.545172 12 H 3.235386 3.663691 3.451762 4.403333 3.963775 13 H 4.224327 4.123814 3.362984 4.279362 3.252487 14 C 3.573864 3.581849 3.139691 3.255470 4.510263 15 H 4.516432 4.623814 4.089870 4.223079 5.335173 16 H 4.004806 3.793795 3.335902 3.081908 4.775831 17 H 2.977689 3.355350 3.390488 3.657435 4.819898 18 C 5.135814 4.462268 3.060562 3.046659 3.488727 19 C 5.817870 5.007984 3.649731 3.183513 4.211804 20 C 7.185297 6.315761 4.907676 4.388707 5.216302 21 C 7.897477 7.062688 5.578439 5.265732 5.592741 22 C 7.428224 6.702886 5.223380 5.192582 5.078883 23 C 6.112619 5.484776 4.061380 4.218534 4.039758 24 H 6.024706 5.542879 4.234243 4.649856 4.053112 25 H 8.224950 7.539183 6.075300 6.141900 5.754527 26 H 8.969347 8.102440 6.613024 6.250770 6.548170 27 H 7.831310 6.918283 5.586923 4.898711 5.970315 28 H 5.476917 4.664791 3.499423 2.808795 4.357902 29 C 1.503289 2.516908 3.963806 4.542564 4.823307 30 H 2.161261 3.239026 4.600283 5.334660 5.232177 31 H 2.161872 3.242480 4.609970 5.068939 5.673430 32 H 2.159485 2.665629 4.178618 4.601780 4.913244 33 H 1.089999 2.103791 2.841010 3.646700 3.867465 34 H 2.077492 1.095068 2.200345 2.435096 2.863519 6 7 8 9 10 6 H 0.000000 7 H 1.771060 0.000000 8 H 1.765908 1.775572 0.000000 9 Si 3.862830 3.025851 3.142465 0.000000 10 C 4.614409 3.771626 3.199358 1.896389 0.000000 11 H 5.620316 4.586214 4.214713 2.505767 1.096657 12 H 4.897363 4.420622 3.465778 2.514651 1.095506 13 H 4.279765 3.356365 2.666938 2.520911 1.096261 14 C 5.327686 4.769697 4.842866 1.895249 3.109139 15 H 6.235536 5.464370 5.586414 2.501182 3.305178 16 H 5.460327 4.979652 5.318720 2.512016 4.066985 17 H 5.553352 5.292774 5.032763 2.517247 3.354089 18 C 4.429086 2.987873 3.961403 1.898838 3.084857 19 C 4.945506 3.659272 4.933714 2.882154 4.400151 20 C 5.873153 4.456473 5.941040 4.196832 5.520022 21 C 6.315373 4.683984 6.147489 4.730667 5.648954 22 C 5.928427 4.182123 5.408708 4.213393 4.708277 23 C 5.009487 3.320104 4.279275 2.904924 3.329296 24 H 5.080359 3.447050 4.004856 3.034216 2.801067 25 H 6.595338 4.824504 5.943995 5.060533 5.235159 26 H 7.206282 5.585664 7.109115 5.817745 6.690797 27 H 6.507297 5.244779 6.790512 5.036306 6.497183 28 H 4.968727 4.018201 5.183791 2.995789 4.764228 29 C 4.913211 5.858984 4.738830 4.828754 5.120979 30 H 5.336282 6.286838 4.921002 5.366260 5.282608 31 H 5.830705 6.656372 5.655585 5.217574 5.575877 32 H 4.761034 5.971722 4.952132 5.390588 5.886063 33 H 4.440980 4.707543 3.700209 2.929718 3.005914 34 H 2.634713 3.831830 3.304689 3.911789 4.883465 11 12 13 14 15 11 H 0.000000 12 H 1.767448 0.000000 13 H 1.769540 1.763666 0.000000 14 C 3.336501 3.316383 4.071454 0.000000 15 H 3.160659 3.588589 4.324384 1.096457 0.000000 16 H 4.332353 4.335255 4.939674 1.096514 1.767699 17 H 3.683251 3.192652 4.354210 1.094940 1.773873 18 C 3.262540 4.048599 3.339330 3.071238 3.272774 19 C 4.561135 5.281766 4.720080 3.479711 3.696107 20 C 5.550451 6.485116 5.708597 4.797394 4.856404 21 C 5.548268 6.706456 5.648698 5.610320 5.545155 22 C 4.549123 5.800257 4.567315 5.377411 5.280839 23 C 3.275159 4.416533 3.254423 4.240088 4.235712 24 H 2.680657 3.882914 2.511582 4.517627 4.484011 25 H 4.979261 6.325841 4.944605 6.296594 6.132490 26 H 6.540036 7.759448 6.643527 6.647975 6.534306 27 H 6.544090 7.417663 6.735171 5.397032 5.471492 28 H 5.026280 5.489340 5.223245 3.142765 3.524583 29 C 6.011409 4.413530 5.551035 4.808818 5.711912 30 H 6.158787 4.438622 5.607050 5.501971 6.317572 31 H 6.343144 4.829662 6.168962 4.785232 5.611449 32 H 6.840309 5.286148 6.219174 5.464298 6.449392 33 H 3.829788 2.332061 3.630315 3.055524 3.834322 34 H 5.903146 4.725425 5.072409 4.491892 5.568754 16 17 18 19 20 16 H 0.000000 17 H 1.764842 0.000000 18 C 3.276195 4.040538 0.000000 19 C 3.225812 4.519471 1.408527 0.000000 20 C 4.495854 5.863244 2.448093 1.395194 0.000000 21 C 5.528697 6.674752 2.831990 2.417243 1.396418 22 C 5.567180 6.374971 2.447075 2.782143 2.412451 23 C 4.597389 5.162505 1.406613 2.402475 2.783752 24 H 5.089551 5.299017 2.163438 3.396196 3.871049 25 H 6.573756 7.258682 3.426663 3.869464 3.399867 26 H 6.514470 7.723059 3.919086 3.403667 2.158350 27 H 4.898573 6.444126 3.428191 2.155028 1.087340 28 H 2.579413 4.111984 2.166975 1.088801 2.140515 29 C 5.152114 4.012300 6.627625 7.243224 8.612695 30 H 5.993660 4.685156 7.200832 7.965616 9.327850 31 H 5.071104 3.845345 7.033552 7.563161 8.949943 32 H 5.639515 4.764744 7.065203 7.556138 8.885090 33 H 3.743714 2.392953 4.823318 5.655882 7.030205 34 H 4.510923 4.265232 5.220481 5.587270 6.820537 21 22 23 24 25 21 C 0.000000 22 C 1.395118 0.000000 23 C 2.418411 1.396901 0.000000 24 H 3.394274 2.142486 1.087498 0.000000 25 H 2.156127 1.087339 2.155824 2.460068 0.000000 26 H 1.087096 2.157587 3.405092 4.290362 2.487237 27 H 2.157271 3.399643 3.871074 4.958386 4.301032 28 H 3.393834 3.870711 3.397556 4.310013 4.958047 29 C 9.376184 8.930191 7.614920 7.499277 9.722765 30 H 9.978132 9.400792 8.048915 7.790274 10.110478 31 H 9.791622 9.410060 8.098748 8.032823 10.242922 32 H 9.705398 9.348866 8.092672 8.052001 10.167257 33 H 7.651145 7.076700 5.711823 5.526571 7.828074 34 H 7.631507 7.383056 6.257512 6.385825 8.232316 26 27 28 29 30 26 H 0.000000 27 H 2.487867 0.000000 28 H 4.289234 2.457823 0.000000 29 C 10.443224 9.198520 6.807357 0.000000 30 H 11.051732 9.989888 7.635707 1.098838 0.000000 31 H 10.860512 9.479794 7.034391 1.098781 1.761097 32 H 10.745037 9.397266 7.055825 1.095492 1.774543 33 H 8.737387 7.753497 5.422776 2.203786 2.572771 34 H 8.625524 7.316865 5.152866 2.702356 3.472954 31 32 33 34 31 H 0.000000 32 H 1.774566 0.000000 33 H 2.572881 3.105229 0.000000 34 H 3.472182 2.385684 3.055961 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2686852 0.3033887 0.3007395 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2854922464 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001733 -0.009371 0.001285 Rot= 1.000000 0.000036 -0.000202 -0.000524 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938131344 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308619 -0.000885974 0.000192555 2 6 0.001421592 0.001543120 -0.001129695 3 6 -0.002411722 0.003218957 0.001615396 4 1 0.001068821 -0.003635417 -0.000346640 5 6 0.001527968 0.000891247 -0.001587991 6 1 0.000038264 -0.000139094 0.000032940 7 1 -0.000034917 -0.000030079 -0.000041529 8 1 -0.000020620 0.000360731 -0.000148129 9 14 -0.000887288 -0.000448299 0.000882282 10 6 -0.000025250 0.000266562 0.000158672 11 1 -0.000092673 -0.000028218 0.000058274 12 1 0.000034146 -0.000047252 -0.000083110 13 1 0.000022320 0.000001920 -0.000003070 14 6 0.000039456 0.000127664 -0.000028027 15 1 0.000074708 -0.000010218 0.000034416 16 1 0.000001572 0.000066735 -0.000031701 17 1 0.000250498 0.000228383 0.000188538 18 6 0.000022705 0.000048180 -0.000063734 19 6 0.000000540 -0.000028295 0.000049567 20 6 0.000014017 0.000000179 -0.000005212 21 6 0.000003354 0.000006743 -0.000005270 22 6 -0.000006789 0.000000159 -0.000010606 23 6 0.000004840 -0.000015074 0.000011167 24 1 -0.000004343 0.000005095 -0.000016131 25 1 -0.000002604 -0.000002052 -0.000001506 26 1 -0.000003080 -0.000000968 -0.000002401 27 1 0.000000824 -0.000003187 0.000003605 28 1 0.000018057 0.000014698 -0.000005562 29 6 -0.000025926 -0.000050595 -0.000040577 30 1 0.000065015 0.000031173 -0.000020548 31 1 0.000013497 -0.000020436 0.000042300 32 1 -0.000020933 0.000024683 0.000022009 33 1 -0.000212694 -0.000486412 -0.000037883 34 1 -0.000564734 -0.001004658 0.000317604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003635417 RMS 0.000696619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229471 RMS 0.000410138 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 47 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00051 0.00081 0.00139 0.00254 0.00284 Eigenvalues --- 0.00612 0.01089 0.01205 0.01993 0.02018 Eigenvalues --- 0.02098 0.02135 0.02165 0.02408 0.02496 Eigenvalues --- 0.02535 0.02646 0.02683 0.02743 0.02989 Eigenvalues --- 0.03283 0.03535 0.03733 0.04307 0.04348 Eigenvalues --- 0.04863 0.05126 0.05302 0.05351 0.05438 Eigenvalues --- 0.07016 0.07137 0.08179 0.09165 0.11556 Eigenvalues --- 0.11977 0.12179 0.12411 0.12775 0.12975 Eigenvalues --- 0.13764 0.14017 0.14179 0.14254 0.14713 Eigenvalues --- 0.14841 0.15142 0.15680 0.15818 0.16007 Eigenvalues --- 0.16023 0.16103 0.16151 0.16599 0.16810 Eigenvalues --- 0.17118 0.18303 0.18877 0.19260 0.19528 Eigenvalues --- 0.19859 0.21449 0.21906 0.22087 0.23332 Eigenvalues --- 0.28161 0.32016 0.32173 0.33401 0.33615 Eigenvalues --- 0.33749 0.33802 0.33929 0.33945 0.33981 Eigenvalues --- 0.34029 0.34097 0.34209 0.34358 0.34418 Eigenvalues --- 0.34661 0.34990 0.35118 0.35132 0.35143 Eigenvalues --- 0.35169 0.35211 0.35638 0.36919 0.41457 Eigenvalues --- 0.41559 0.45552 0.45843 0.46814 0.59973 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.37506186D-04 EMin= 5.07304113D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03858131 RMS(Int)= 0.00050318 Iteration 2 RMS(Cart)= 0.00076565 RMS(Int)= 0.00006131 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00006131 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52634 -0.00012 0.00000 -0.00039 -0.00039 2.52595 R2 2.84081 -0.00002 0.00000 0.00014 0.00014 2.84094 R3 2.05980 -0.00021 0.00000 -0.00045 -0.00045 2.05935 R4 2.86106 0.00038 0.00000 -0.00028 -0.00028 2.86079 R5 2.06938 0.00010 0.00000 0.00048 0.00048 2.06986 R6 2.08613 0.00005 0.00000 0.00072 0.00072 2.08686 R7 2.92911 -0.00158 0.00000 -0.00044 -0.00044 2.92866 R8 3.62987 0.00100 0.00000 -0.00033 -0.00033 3.62954 R9 2.07493 0.00009 0.00000 0.00016 0.00016 2.07509 R10 2.07092 -0.00005 0.00000 -0.00038 -0.00038 2.07054 R11 2.07128 -0.00015 0.00000 0.00017 0.00017 2.07145 R12 3.58366 0.00008 0.00000 -0.00106 -0.00106 3.58260 R13 3.58150 0.00025 0.00000 0.00120 0.00120 3.58270 R14 3.58828 0.00001 0.00000 -0.00004 -0.00004 3.58824 R15 2.07238 0.00003 0.00000 -0.00009 -0.00009 2.07229 R16 2.07021 0.00002 0.00000 -0.00015 -0.00015 2.07006 R17 2.07163 0.00000 0.00000 0.00003 0.00003 2.07166 R18 2.07200 0.00000 0.00000 0.00008 0.00008 2.07209 R19 2.07211 0.00003 0.00000 0.00006 0.00006 2.07217 R20 2.06914 -0.00031 0.00000 -0.00020 -0.00020 2.06894 R21 2.66173 0.00001 0.00000 0.00002 0.00002 2.66175 R22 2.65811 -0.00001 0.00000 -0.00007 -0.00007 2.65805 R23 2.63653 0.00000 0.00000 0.00001 0.00001 2.63654 R24 2.05754 0.00001 0.00000 0.00000 0.00000 2.05754 R25 2.63885 -0.00001 0.00000 -0.00001 -0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63639 0.00000 0.00000 -0.00001 -0.00001 2.63638 R28 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.63976 -0.00001 0.00000 0.00000 0.00000 2.63976 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05507 R32 2.07650 -0.00007 0.00000 -0.00016 -0.00016 2.07634 R33 2.07639 -0.00004 0.00000 -0.00014 -0.00014 2.07626 R34 2.07018 -0.00004 0.00000 -0.00012 -0.00012 2.07006 A1 2.17628 -0.00015 0.00000 -0.00119 -0.00119 2.17509 A2 2.09178 0.00021 0.00000 0.00184 0.00184 2.09361 A3 2.01513 -0.00007 0.00000 -0.00064 -0.00064 2.01448 A4 2.25089 0.00091 0.00000 0.00599 0.00584 2.25673 A5 2.04214 -0.00060 0.00000 -0.00205 -0.00220 2.03995 A6 1.99015 -0.00032 0.00000 -0.00400 -0.00414 1.98600 A7 1.85824 0.00003 0.00000 -0.00021 -0.00087 1.85737 A8 1.92464 -0.00106 0.00000 -0.01268 -0.01274 1.91190 A9 2.05666 0.00129 0.00000 0.01331 0.01322 2.06988 A10 1.88408 -0.00152 0.00000 -0.02948 -0.02954 1.85454 A11 1.77378 0.00111 0.00000 0.02923 0.02915 1.80293 A12 1.95066 0.00004 0.00000 -0.00130 -0.00116 1.94950 A13 1.93774 0.00027 0.00000 -0.00043 -0.00043 1.93731 A14 1.94677 0.00010 0.00000 0.00061 0.00061 1.94737 A15 1.93804 -0.00057 0.00000 0.00055 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2.09046 -0.00002 0.00000 -0.00003 -0.00003 2.09043 A54 2.07066 0.00001 0.00000 0.00003 0.00003 2.07069 A55 1.94373 0.00001 0.00000 0.00010 0.00010 1.94383 A56 1.94465 -0.00004 0.00000 -0.00024 -0.00024 1.94442 A57 1.94482 0.00001 0.00000 0.00007 0.00007 1.94489 A58 1.85915 0.00001 0.00000 -0.00001 -0.00001 1.85914 A59 1.88386 -0.00001 0.00000 0.00021 0.00021 1.88406 A60 1.88396 0.00001 0.00000 -0.00013 -0.00013 1.88384 D1 -3.12660 0.00038 0.00000 0.01234 0.01235 -3.11425 D2 0.01248 -0.00064 0.00000 -0.02156 -0.02157 -0.00910 D3 0.01095 0.00020 0.00000 0.01292 0.01293 0.02388 D4 -3.13317 -0.00082 0.00000 -0.02098 -0.02099 3.12903 D5 2.10015 -0.00008 0.00000 0.00216 0.00216 2.10230 D6 -2.10986 -0.00009 0.00000 0.00206 0.00206 -2.10781 D7 -0.00447 -0.00009 0.00000 0.00178 0.00178 -0.00270 D8 -1.03756 0.00009 0.00000 0.00159 0.00159 -1.03597 D9 1.03562 0.00008 0.00000 0.00149 0.00149 1.03711 D10 3.14101 0.00008 0.00000 0.00121 0.00121 -3.14097 D11 -2.26893 -0.00223 0.00000 0.00000 0.00001 -2.26893 D12 1.97468 0.00010 0.00000 0.04163 0.04160 2.01629 D13 -0.29333 -0.00010 0.00000 0.04388 0.04389 -0.24943 D14 0.87512 -0.00124 0.00000 0.03307 0.03307 0.90819 D15 -1.16445 0.00109 0.00000 0.07470 0.07467 -1.08979 D16 2.85072 0.00089 0.00000 0.07695 0.07696 2.92768 D17 0.93130 -0.00082 0.00000 -0.01369 -0.01360 0.91769 D18 3.02700 -0.00069 0.00000 -0.01360 -0.01351 3.01349 D19 -1.14831 -0.00079 0.00000 -0.01337 -0.01328 -1.16159 D20 -1.09215 0.00058 0.00000 0.01016 0.01005 -1.08210 D21 1.00356 0.00070 0.00000 0.01025 0.01014 1.01370 D22 3.11143 0.00060 0.00000 0.01048 0.01037 3.12180 D23 -3.02854 0.00008 0.00000 -0.00763 -0.00761 -3.03615 D24 -0.93284 0.00020 0.00000 -0.00754 -0.00752 -0.94036 D25 1.17504 0.00010 0.00000 -0.00731 -0.00729 1.16775 D26 1.26839 -0.00072 0.00000 -0.04068 -0.04078 1.22761 D27 -0.89082 -0.00092 0.00000 -0.04312 -0.04322 -0.93404 D28 -2.93770 -0.00066 0.00000 -0.03948 -0.03958 -2.97728 D29 -2.99284 0.00071 0.00000 -0.01443 -0.01432 -3.00716 D30 1.13113 0.00051 0.00000 -0.01687 -0.01675 1.11438 D31 -0.91574 0.00077 0.00000 -0.01322 -0.01311 -0.92886 D32 -0.98754 -0.00043 0.00000 -0.03329 -0.03330 -1.02084 D33 3.13644 -0.00063 0.00000 -0.03573 -0.03574 3.10070 D34 1.08956 -0.00037 0.00000 -0.03209 -0.03210 1.05746 D35 3.04121 -0.00015 0.00000 0.01190 0.01190 3.05312 D36 -1.15250 -0.00011 0.00000 0.01356 0.01356 -1.13895 D37 0.94384 -0.00018 0.00000 0.01096 0.01096 0.95480 D38 -1.07742 0.00024 0.00000 0.01477 0.01476 -1.06266 D39 1.01205 0.00028 0.00000 0.01642 0.01641 1.02847 D40 3.10839 0.00021 0.00000 0.01382 0.01382 3.12221 D41 0.98719 -0.00005 0.00000 0.01155 0.01155 0.99874 D42 3.07667 -0.00001 0.00000 0.01320 0.01320 3.08986 D43 -1.11018 -0.00008 0.00000 0.01060 0.01060 -1.09958 D44 -3.08084 0.00020 0.00000 0.00848 0.00848 -3.07236 D45 -0.99705 0.00010 0.00000 0.00548 0.00548 -0.99157 D46 1.09851 0.00018 0.00000 0.00760 0.00760 1.10612 D47 1.02054 -0.00002 0.00000 0.00924 0.00923 1.02978 D48 3.10434 -0.00012 0.00000 0.00623 0.00623 3.11057 D49 -1.08329 -0.00004 0.00000 0.00836 0.00836 -1.07493 D50 -1.05109 0.00002 0.00000 0.00828 0.00828 -1.04281 D51 1.03271 -0.00008 0.00000 0.00527 0.00528 1.03798 D52 3.12826 0.00000 0.00000 0.00740 0.00740 3.13566 D53 1.22175 0.00005 0.00000 -0.00652 -0.00652 1.21523 D54 -1.91423 0.00004 0.00000 -0.00869 -0.00869 -1.92291 D55 -2.94273 0.00004 0.00000 -0.00887 -0.00887 -2.95160 D56 0.20448 0.00004 0.00000 -0.01104 -0.01104 0.19344 D57 -0.85536 -0.00009 0.00000 -0.00785 -0.00785 -0.86321 D58 2.29185 -0.00009 0.00000 -0.01002 -0.01002 2.28183 D59 -3.13447 -0.00001 0.00000 -0.00202 -0.00202 -3.13649 D60 0.01131 0.00000 0.00000 -0.00207 -0.00207 0.00924 D61 0.00179 0.00000 0.00000 0.00004 0.00004 0.00183 D62 -3.13562 0.00000 0.00000 -0.00001 -0.00001 -3.13563 D63 3.13490 0.00001 0.00000 0.00242 0.00242 3.13733 D64 -0.00917 0.00000 0.00000 0.00238 0.00238 -0.00680 D65 -0.00125 0.00001 0.00000 0.00032 0.00032 -0.00093 D66 3.13785 0.00000 0.00000 0.00028 0.00028 3.13813 D67 -0.00117 0.00000 0.00000 -0.00034 -0.00034 -0.00152 D68 -3.14025 0.00000 0.00000 -0.00029 -0.00029 -3.14054 D69 3.13628 -0.00001 0.00000 -0.00028 -0.00028 3.13600 D70 -0.00279 0.00000 0.00000 -0.00023 -0.00023 -0.00303 D71 -0.00004 0.00000 0.00000 0.00027 0.00027 0.00024 D72 -3.14015 0.00000 0.00000 0.00025 0.00025 -3.13990 D73 3.13904 0.00000 0.00000 0.00022 0.00022 3.13926 D74 -0.00107 0.00000 0.00000 0.00020 0.00020 -0.00087 D75 0.00056 0.00000 0.00000 0.00008 0.00008 0.00064 D76 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13978 D77 3.14067 0.00000 0.00000 0.00011 0.00011 3.14078 D78 0.00032 0.00000 0.00000 0.00003 0.00003 0.00036 D79 0.00011 0.00000 0.00000 -0.00039 -0.00039 -0.00028 D80 -3.13902 0.00000 0.00000 -0.00035 -0.00035 -3.13937 D81 3.14045 -0.00001 0.00000 -0.00031 -0.00031 3.14014 D82 0.00132 0.00000 0.00000 -0.00027 -0.00027 0.00105 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.164869 0.001800 NO RMS Displacement 0.038674 0.001200 NO Predicted change in Energy=-2.258691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573802 0.465747 0.585708 2 6 0 0.642485 -0.046772 0.797074 3 6 0 1.554439 0.110713 1.995122 4 1 0 2.542842 0.403068 1.598760 5 6 0 1.751637 -1.264991 2.680962 6 1 0 2.078344 -2.022685 1.956416 7 1 0 2.506633 -1.215587 3.473464 8 1 0 0.814654 -1.622841 3.123213 9 14 0 1.164460 1.491382 3.272084 10 6 0 -0.392176 1.112596 4.285776 11 1 0 -0.545059 1.866955 5.066880 12 1 0 -1.288255 1.103758 3.655756 13 1 0 -0.332784 0.134211 4.776751 14 6 0 0.998650 3.175417 2.417155 15 1 0 0.846160 3.968824 3.158483 16 1 0 1.903664 3.425676 1.850826 17 1 0 0.158585 3.200995 1.715514 18 6 0 2.654856 1.579529 4.445308 19 6 0 3.894766 2.069886 3.991266 20 6 0 5.006620 2.139380 4.831225 21 6 0 4.905401 1.718242 6.158764 22 6 0 3.688737 1.229497 6.635421 23 6 0 2.581256 1.162695 5.786686 24 1 0 1.643486 0.779890 6.182532 25 1 0 3.600514 0.901006 7.668185 26 1 0 5.769048 1.772308 6.816761 27 1 0 5.950455 2.523685 4.452031 28 1 0 3.999190 2.409577 2.962094 29 6 0 -1.406661 0.211580 -0.639789 30 1 0 -2.367237 -0.255102 -0.381409 31 1 0 -1.644899 1.147371 -1.163902 32 1 0 -0.889824 -0.448046 -1.345296 33 1 0 -1.027839 1.115730 1.333341 34 1 0 1.045528 -0.703064 0.018249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336677 0.000000 3 C 2.577189 1.513862 0.000000 4 H 3.277754 2.111021 1.104317 0.000000 5 C 3.576759 2.502660 1.549782 2.139997 0.000000 6 H 3.886517 2.703700 2.197126 2.495587 1.098091 7 H 4.544788 3.464713 2.202553 2.477069 1.095682 8 H 3.567764 2.815059 2.196606 3.068371 1.096166 9 Si 3.360074 2.960414 1.920667 2.425774 2.879548 10 C 3.760572 3.819123 3.168624 4.042007 3.581101 11 H 4.695222 4.827407 4.114362 4.868876 4.558126 12 H 3.216005 3.636418 3.438713 4.404486 3.975191 13 H 4.211038 4.101430 3.361491 4.294314 3.270308 14 C 3.628927 3.624088 3.143155 3.277227 4.511520 15 H 4.572418 4.662912 4.091465 4.245713 5.332986 16 H 4.061963 3.841726 3.336430 3.099717 4.765984 17 H 3.048677 3.409645 3.402415 3.677867 4.838898 18 C 5.153761 4.472595 3.061332 3.082117 3.466990 19 C 5.842875 5.025975 3.646927 3.214042 4.175081 20 C 7.208784 6.332401 4.906783 4.419707 5.177672 21 C 7.915135 7.073574 5.581130 5.301416 5.562465 22 C 7.439864 6.707816 5.228697 5.231062 5.060887 23 C 6.122932 5.487975 4.066568 4.256434 4.028331 24 H 6.028224 5.539722 4.241477 4.686342 4.056381 25 H 8.232609 7.540582 6.082321 6.180982 5.743021 26 H 8.986927 8.113404 6.616043 6.285758 6.516871 27 H 7.858084 6.938336 5.584245 4.924429 5.926282 28 H 5.507988 4.689181 3.492365 2.829435 4.316593 29 C 1.503363 2.516014 3.964977 4.543825 4.814821 30 H 2.161331 3.238928 4.600138 5.335085 5.230977 31 H 2.161712 3.240916 4.614094 5.071831 5.669121 32 H 2.159552 2.664347 4.176725 4.601636 4.884206 33 H 1.089762 2.104513 2.848890 3.650766 3.899924 34 H 2.076140 1.095323 2.197556 2.442026 2.811475 6 7 8 9 10 6 H 0.000000 7 H 1.770953 0.000000 8 H 1.765844 1.775198 0.000000 9 Si 3.861973 3.028145 3.137342 0.000000 10 C 4.621621 3.805704 3.207898 1.895829 0.000000 11 H 5.629080 4.621024 4.219638 2.506951 1.096611 12 H 4.898611 4.451266 3.484275 2.512622 1.095427 13 H 4.291856 3.403351 2.671710 2.519459 1.096275 14 C 5.329004 4.761378 4.853417 1.895883 3.111491 15 H 6.233893 5.452935 5.591865 2.500387 3.310937 16 H 5.452183 4.953569 5.319064 2.511552 4.068194 17 H 5.570488 5.301878 5.067685 2.521402 3.357230 18 C 4.416209 2.962959 3.922940 1.898817 3.086727 19 C 4.918245 3.604076 4.886393 2.882093 4.402388 20 C 5.844836 4.398778 5.885932 4.196786 5.522572 21 C 6.296548 4.644596 6.091931 4.730648 5.651479 22 C 5.921414 4.168186 5.360204 4.213382 4.710451 23 C 5.007049 3.318552 4.239597 2.904921 3.331147 24 H 5.089556 3.473614 3.977375 3.034204 2.802195 25 H 6.594640 4.824130 5.898101 5.060495 5.237083 26 H 7.186530 5.545133 7.050912 5.817721 6.693414 27 H 6.472311 5.176838 6.733193 5.036236 6.499830 28 H 4.934164 3.953610 5.140780 2.995808 4.766381 29 C 4.886459 5.854018 4.739148 4.852970 5.109032 30 H 5.324751 6.287861 4.927222 5.373184 5.249198 31 H 5.800705 6.657624 5.665936 5.262017 5.591916 32 H 4.710713 5.945208 4.924730 5.413102 5.864489 33 H 4.459400 4.744224 3.754756 2.950596 3.020092 34 H 2.562147 3.786294 3.246551 3.926472 4.855451 11 12 13 14 15 11 H 0.000000 12 H 1.768074 0.000000 13 H 1.769643 1.763399 0.000000 14 C 3.334090 3.325032 4.073002 0.000000 15 H 3.161537 3.607161 4.325846 1.096501 0.000000 16 H 4.332304 4.340210 4.939279 1.096544 1.767284 17 H 3.675109 3.202543 4.360937 1.094834 1.773268 18 C 3.272373 4.049429 3.335385 3.066478 3.261293 19 C 4.572764 5.282961 4.715506 3.476710 3.686935 20 C 5.563352 6.486886 5.703762 4.792174 4.842970 21 C 5.560741 6.708504 5.644262 5.602295 5.526685 22 C 4.559792 5.802126 4.563654 5.368141 5.260537 23 C 3.284501 4.417856 3.251057 4.231954 4.218100 24 H 2.686284 3.883889 2.509734 4.509150 4.466531 25 H 4.988549 6.327777 4.941579 6.286172 6.110269 26 H 6.552785 7.761729 6.639078 6.639424 6.514792 27 H 6.557518 7.419513 6.730091 5.393130 5.460360 28 H 5.037337 5.490301 5.218837 3.144314 3.522985 29 C 6.004058 4.388816 5.522509 4.890272 5.798186 30 H 6.124322 4.394247 5.558523 5.561440 6.379523 31 H 6.367896 4.833032 6.167617 4.891349 5.731404 32 H 6.825987 5.251415 6.174851 5.554445 6.542661 33 H 3.838846 2.337000 3.647404 3.086036 3.870809 34 H 5.884186 4.684293 5.024352 4.560654 5.632704 16 17 18 19 20 16 H 0.000000 17 H 1.764679 0.000000 18 C 3.271680 4.038848 0.000000 19 C 3.222443 4.518573 1.408539 0.000000 20 C 4.490620 5.859874 2.448092 1.395199 0.000000 21 C 5.521240 6.668830 2.831983 2.417248 1.396411 22 C 5.558960 6.368222 2.447044 2.782132 2.412431 23 C 4.590338 5.157367 1.406578 2.402465 2.783740 24 H 5.082475 5.293479 2.163386 3.396174 3.871035 25 H 6.564672 7.250594 3.426601 3.869444 3.399859 26 H 6.506560 7.716292 3.919074 3.403661 2.158330 27 H 4.894525 6.441509 3.428184 2.155016 1.087338 28 H 2.580427 4.114674 2.167057 1.088802 2.140461 29 C 5.243266 4.115101 6.650220 7.280461 8.647461 30 H 6.063959 4.766705 7.203090 7.983642 9.342316 31 H 5.183779 3.970008 7.080812 7.623299 9.009348 32 H 5.746695 4.876805 7.085684 7.596788 8.922569 33 H 3.767937 2.429401 4.843728 5.675123 7.049663 34 H 4.597960 4.348454 5.234408 5.620700 6.850874 21 22 23 24 25 21 C 0.000000 22 C 1.395115 0.000000 23 C 2.418414 1.396900 0.000000 24 H 3.394283 2.142500 1.087495 0.000000 25 H 2.156144 1.087332 2.155785 2.460039 0.000000 26 H 1.087092 2.157596 3.405100 4.290385 2.487294 27 H 2.157270 3.399630 3.871060 4.958370 4.301041 28 H 3.393798 3.870698 3.397584 4.310039 4.958026 29 C 9.398537 8.940242 7.622840 7.494694 9.724688 30 H 9.977937 9.386946 8.033874 7.761600 10.086953 31 H 9.841432 9.449014 8.134574 8.057209 10.275253 32 H 9.725655 9.352498 8.093705 8.037020 10.160016 33 H 7.671445 7.097259 5.732369 5.546478 7.848440 34 H 7.646390 7.382974 6.254150 6.368288 8.223291 26 27 28 29 30 26 H 0.000000 27 H 2.487855 0.000000 28 H 4.289169 2.457717 0.000000 29 C 10.465506 9.241192 6.857695 0.000000 30 H 11.050936 10.013382 7.668828 1.098753 0.000000 31 H 10.910919 9.545803 7.104418 1.098707 1.760965 32 H 10.765209 9.446143 7.114919 1.095430 1.774558 33 H 8.757663 7.772075 5.440395 2.203233 2.571680 34 H 8.640537 7.357217 5.203736 2.698670 3.465164 31 32 33 34 31 H 0.000000 32 H 1.774373 0.000000 33 H 2.572545 3.104761 0.000000 34 H 3.472750 2.381150 3.055541 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2720737 0.3028697 0.2994390 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7822456024 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000853 0.013420 -0.003754 Rot= 1.000000 -0.000617 0.000266 0.000186 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938346989 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183463 -0.000292946 0.000193724 2 6 0.000301079 0.000388756 -0.000363735 3 6 -0.000150323 0.000251211 0.000084861 4 1 0.000108950 -0.000406222 -0.000017520 5 6 0.000058706 0.000036024 0.000043772 6 1 -0.000004786 0.000017950 -0.000006975 7 1 -0.000026078 -0.000014455 0.000008061 8 1 -0.000008176 -0.000000393 0.000006739 9 14 -0.000032564 0.000009863 -0.000003005 10 6 -0.000021545 -0.000019566 -0.000001324 11 1 -0.000002222 0.000005856 -0.000014222 12 1 -0.000004513 -0.000002841 -0.000023676 13 1 0.000008862 0.000001368 0.000003620 14 6 0.000000068 0.000010449 0.000013753 15 1 0.000002032 -0.000005816 0.000003483 16 1 -0.000001732 -0.000003274 -0.000003442 17 1 -0.000028809 -0.000043450 -0.000014515 18 6 0.000002392 -0.000000743 0.000004948 19 6 0.000003986 -0.000003143 0.000000137 20 6 -0.000000292 -0.000002992 -0.000000921 21 6 -0.000000701 -0.000001869 -0.000000756 22 6 -0.000007739 -0.000006196 -0.000002938 23 6 -0.000004290 0.000000745 0.000011035 24 1 -0.000000290 0.000000854 -0.000001695 25 1 0.000003447 -0.000004909 0.000001780 26 1 -0.000002079 -0.000004599 0.000002627 27 1 -0.000000488 0.000000128 0.000003858 28 1 -0.000001048 0.000001981 0.000001340 29 6 -0.000015386 0.000023067 0.000013115 30 1 0.000010134 -0.000001442 -0.000003332 31 1 0.000003330 0.000005521 -0.000002592 32 1 -0.000001784 -0.000000151 -0.000010313 33 1 0.000017116 0.000051280 0.000077525 34 1 -0.000021793 0.000009956 -0.000003420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406222 RMS 0.000090027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346271 RMS 0.000058539 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 47 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-04 DEPred=-2.26D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.1794D+00 5.4049D-01 Trust test= 9.55D-01 RLast= 1.80D-01 DXMaxT set to 7.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00081 0.00139 0.00254 0.00285 Eigenvalues --- 0.00624 0.01094 0.01205 0.01992 0.02019 Eigenvalues --- 0.02098 0.02135 0.02165 0.02408 0.02493 Eigenvalues --- 0.02534 0.02645 0.02673 0.02743 0.02989 Eigenvalues --- 0.03281 0.03546 0.03769 0.04300 0.04352 Eigenvalues --- 0.04861 0.05131 0.05298 0.05349 0.05440 Eigenvalues --- 0.07017 0.07136 0.08181 0.09168 0.11565 Eigenvalues --- 0.11981 0.12172 0.12412 0.12775 0.12966 Eigenvalues --- 0.13784 0.14017 0.14181 0.14267 0.14708 Eigenvalues --- 0.14844 0.15139 0.15680 0.15822 0.16005 Eigenvalues --- 0.16023 0.16103 0.16148 0.16586 0.16808 Eigenvalues --- 0.17112 0.18306 0.18871 0.19272 0.19535 Eigenvalues --- 0.19864 0.21747 0.21915 0.22096 0.23335 Eigenvalues --- 0.28234 0.32016 0.32190 0.33404 0.33615 Eigenvalues --- 0.33749 0.33802 0.33930 0.33945 0.33981 Eigenvalues --- 0.34029 0.34098 0.34211 0.34361 0.34420 Eigenvalues --- 0.34664 0.34991 0.35118 0.35132 0.35143 Eigenvalues --- 0.35169 0.35212 0.35642 0.36968 0.41457 Eigenvalues --- 0.41559 0.45552 0.45843 0.46814 0.59972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.76287723D-06 EMin= 5.07099479D-04 Quartic linear search produced a step of -0.01933. Iteration 1 RMS(Cart)= 0.00502097 RMS(Int)= 0.00001608 Iteration 2 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52595 0.00003 0.00001 0.00010 0.00011 2.52606 R2 2.84094 0.00000 0.00000 -0.00001 -0.00001 2.84093 R3 2.05935 0.00008 0.00001 0.00006 0.00007 2.05942 R4 2.86079 -0.00001 0.00001 0.00027 0.00027 2.86106 R5 2.06986 -0.00001 -0.00001 -0.00005 -0.00006 2.06980 R6 2.08686 0.00000 -0.00001 -0.00007 -0.00008 2.08677 R7 2.92866 0.00000 0.00001 -0.00008 -0.00007 2.92859 R8 3.62954 -0.00004 0.00001 0.00016 0.00017 3.62971 R9 2.07509 -0.00001 0.00000 -0.00001 -0.00001 2.07508 R10 2.07054 -0.00001 0.00001 -0.00003 -0.00002 2.07052 R11 2.07145 0.00001 0.00000 0.00002 0.00002 2.07148 R12 3.58260 0.00000 0.00002 0.00003 0.00005 3.58265 R13 3.58270 -0.00003 -0.00002 0.00001 -0.00001 3.58269 R14 3.58824 0.00000 0.00000 -0.00006 -0.00006 3.58819 R15 2.07229 0.00000 0.00000 -0.00001 -0.00001 2.07228 R16 2.07006 0.00002 0.00000 -0.00002 -0.00002 2.07004 R17 2.07166 0.00000 0.00000 -0.00001 -0.00001 2.07165 R18 2.07209 0.00000 0.00000 -0.00002 -0.00003 2.07206 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07217 R20 2.06894 0.00003 0.00000 0.00001 0.00001 2.06895 R21 2.66175 0.00000 0.00000 0.00001 0.00001 2.66176 R22 2.65805 0.00000 0.00000 -0.00002 -0.00002 2.65803 R23 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R24 2.05754 0.00000 0.00000 0.00003 0.00003 2.05757 R25 2.63883 0.00000 0.00000 0.00001 0.00001 2.63884 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63638 0.00000 0.00000 0.00000 0.00000 2.63639 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63976 -0.00001 0.00000 -0.00001 -0.00001 2.63975 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05507 0.00000 0.00000 -0.00003 -0.00003 2.05504 R32 2.07634 -0.00001 0.00000 -0.00004 -0.00004 2.07631 R33 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 R34 2.07006 0.00001 0.00000 0.00002 0.00002 2.07008 A1 2.17509 0.00007 0.00002 0.00028 0.00030 2.17539 A2 2.09361 -0.00009 -0.00004 -0.00033 -0.00036 2.09325 A3 2.01448 0.00002 0.00001 0.00005 0.00006 2.01454 A4 2.25673 -0.00035 -0.00011 -0.00101 -0.00112 2.25561 A5 2.03995 0.00015 0.00004 0.00031 0.00036 2.04031 A6 1.98600 0.00019 0.00008 0.00068 0.00076 1.98676 A7 1.85737 0.00004 0.00002 0.00042 0.00045 1.85782 A8 1.91190 0.00015 0.00025 0.00041 0.00066 1.91256 A9 2.06988 -0.00025 -0.00026 -0.00127 -0.00152 2.06836 A10 1.85454 -0.00018 0.00057 -0.00075 -0.00018 1.85436 A11 1.80293 0.00019 -0.00056 0.00181 0.00124 1.80417 A12 1.94950 0.00004 0.00002 -0.00046 -0.00044 1.94906 A13 1.93731 -0.00002 0.00001 -0.00002 -0.00001 1.93730 A14 1.94737 0.00003 -0.00001 0.00008 0.00007 1.94744 A15 1.93860 -0.00001 -0.00001 0.00002 0.00000 1.93860 A16 1.87900 0.00000 0.00000 0.00009 0.00009 1.87909 A17 1.87053 0.00001 0.00001 0.00003 0.00003 1.87057 A18 1.88799 -0.00002 0.00001 -0.00020 -0.00019 1.88780 A19 1.95906 -0.00002 0.00006 -0.00063 -0.00057 1.95850 A20 1.93529 -0.00004 -0.00006 -0.00006 -0.00012 1.93517 A21 1.85959 0.00003 -0.00002 0.00054 0.00052 1.86011 A22 1.92493 0.00000 -0.00004 -0.00018 -0.00022 1.92471 A23 1.90009 0.00000 -0.00004 0.00031 0.00027 1.90036 A24 1.88182 0.00003 0.00009 0.00009 0.00018 1.88200 A25 1.93680 0.00000 -0.00004 0.00004 -0.00001 1.93679 A26 1.94524 -0.00002 0.00004 -0.00029 -0.00025 1.94498 A27 1.95336 0.00000 0.00002 -0.00001 0.00002 1.95338 A28 1.87672 0.00001 -0.00002 0.00015 0.00012 1.87684 A29 1.87808 0.00001 0.00000 0.00008 0.00007 1.87816 A30 1.86993 0.00001 0.00001 0.00006 0.00006 1.87000 A31 1.92838 0.00001 0.00003 0.00009 0.00013 1.92851 A32 1.94275 0.00001 0.00003 -0.00003 0.00000 1.94275 A33 1.95719 -0.00007 -0.00009 -0.00038 -0.00048 1.95671 A34 1.87425 0.00000 0.00001 0.00013 0.00014 1.87439 A35 1.88564 0.00003 0.00002 0.00018 0.00019 1.88583 A36 1.87230 0.00002 0.00000 0.00004 0.00004 1.87235 A37 2.10358 0.00001 0.00000 -0.00016 -0.00016 2.10342 A38 2.13460 -0.00001 0.00000 0.00012 0.00012 2.13471 A39 2.04501 0.00000 0.00000 0.00004 0.00004 2.04505 A40 2.12326 0.00000 0.00000 -0.00003 -0.00003 2.12323 A41 2.09178 0.00000 0.00000 0.00001 0.00001 2.09179 A42 2.06814 0.00000 0.00000 0.00002 0.00002 2.06816 A43 2.09388 0.00000 0.00000 -0.00001 -0.00001 2.09387 A44 2.09370 0.00000 0.00000 0.00002 0.00002 2.09372 A45 2.09560 0.00000 0.00000 -0.00002 -0.00002 2.09559 A46 2.08711 0.00000 0.00000 0.00002 0.00002 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09839 0.00000 0.00000 -0.00002 -0.00002 2.09837 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A50 2.09568 0.00000 0.00000 -0.00003 -0.00003 2.09565 A51 2.09246 0.00000 0.00000 0.00003 0.00003 2.09249 A52 2.12206 0.00000 0.00000 -0.00002 -0.00002 2.12204 A53 2.09043 0.00000 0.00000 -0.00004 -0.00004 2.09039 A54 2.07069 0.00000 0.00000 0.00006 0.00006 2.07075 A55 1.94383 0.00000 0.00000 -0.00003 -0.00003 1.94380 A56 1.94442 0.00000 0.00000 -0.00003 -0.00003 1.94439 A57 1.94489 0.00001 0.00000 0.00005 0.00005 1.94494 A58 1.85914 0.00000 0.00000 0.00007 0.00007 1.85922 A59 1.88406 -0.00001 0.00000 -0.00003 -0.00004 1.88403 A60 1.88384 0.00000 0.00000 -0.00002 -0.00002 1.88382 D1 -3.11425 0.00007 -0.00024 0.00023 -0.00001 -3.11426 D2 -0.00910 -0.00008 0.00042 -0.00068 -0.00026 -0.00936 D3 0.02388 0.00008 -0.00025 0.00062 0.00037 0.02425 D4 3.12903 -0.00007 0.00041 -0.00029 0.00012 3.12915 D5 2.10230 0.00000 -0.00004 -0.00030 -0.00035 2.10196 D6 -2.10781 0.00000 -0.00004 -0.00026 -0.00030 -2.10810 D7 -0.00270 0.00000 -0.00003 -0.00027 -0.00030 -0.00300 D8 -1.03597 -0.00001 -0.00003 -0.00068 -0.00071 -1.03667 D9 1.03711 0.00000 -0.00003 -0.00063 -0.00066 1.03645 D10 -3.14097 0.00000 -0.00002 -0.00064 -0.00067 3.14155 D11 -2.26893 -0.00027 0.00000 0.00000 0.00000 -2.26893 D12 2.01629 -0.00016 -0.00080 0.00046 -0.00035 2.01594 D13 -0.24943 -0.00014 -0.00085 0.00188 0.00103 -0.24840 D14 0.90819 -0.00013 -0.00064 0.00089 0.00025 0.90844 D15 -1.08979 -0.00002 -0.00144 0.00135 -0.00009 -1.08988 D16 2.92768 0.00000 -0.00149 0.00277 0.00129 2.92896 D17 0.91769 0.00007 0.00026 0.00139 0.00165 0.91935 D18 3.01349 0.00008 0.00026 0.00155 0.00181 3.01530 D19 -1.16159 0.00007 0.00026 0.00136 0.00161 -1.15998 D20 -1.08210 0.00004 -0.00019 0.00110 0.00091 -1.08119 D21 1.01370 0.00005 -0.00020 0.00126 0.00106 1.01476 D22 3.12180 0.00004 -0.00020 0.00106 0.00086 3.12267 D23 -3.03615 -0.00011 0.00015 -0.00040 -0.00025 -3.03640 D24 -0.94036 -0.00010 0.00015 -0.00024 -0.00010 -0.94046 D25 1.16775 -0.00010 0.00014 -0.00043 -0.00029 1.16746 D26 1.22761 -0.00002 0.00079 0.00028 0.00107 1.22867 D27 -0.93404 0.00002 0.00084 0.00102 0.00186 -0.93218 D28 -2.97728 -0.00001 0.00077 0.00064 0.00141 -2.97587 D29 -3.00716 0.00004 0.00028 0.00144 0.00171 -3.00544 D30 1.11438 0.00008 0.00032 0.00219 0.00251 1.11689 D31 -0.92886 0.00005 0.00025 0.00180 0.00205 -0.92680 D32 -1.02084 -0.00005 0.00064 0.00134 0.00199 -1.01885 D33 3.10070 -0.00001 0.00069 0.00209 0.00278 3.10348 D34 1.05746 -0.00004 0.00062 0.00171 0.00233 1.05979 D35 3.05312 0.00004 -0.00023 0.01136 0.01113 3.06425 D36 -1.13895 0.00003 -0.00026 0.01138 0.01111 -1.12783 D37 0.95480 0.00003 -0.00021 0.01124 0.01103 0.96583 D38 -1.06266 -0.00002 -0.00029 0.01069 0.01040 -1.05226 D39 1.02847 -0.00003 -0.00032 0.01070 0.01038 1.03885 D40 3.12221 -0.00002 -0.00027 0.01057 0.01030 3.13251 D41 0.99874 0.00001 -0.00022 0.01088 0.01065 1.00940 D42 3.08986 0.00000 -0.00026 0.01089 0.01064 3.10050 D43 -1.09958 0.00000 -0.00020 0.01076 0.01055 -1.08902 D44 -3.07236 -0.00003 -0.00016 0.00139 0.00123 -3.07113 D45 -0.99157 -0.00002 -0.00011 0.00159 0.00149 -0.99008 D46 1.10612 -0.00003 -0.00015 0.00136 0.00122 1.10733 D47 1.02978 0.00001 -0.00018 0.00238 0.00220 1.03198 D48 3.11057 0.00003 -0.00012 0.00258 0.00246 3.11303 D49 -1.07493 0.00002 -0.00016 0.00235 0.00219 -1.07274 D50 -1.04281 0.00000 -0.00016 0.00205 0.00189 -1.04092 D51 1.03798 0.00002 -0.00010 0.00226 0.00215 1.04014 D52 3.13566 0.00000 -0.00014 0.00203 0.00188 3.13755 D53 1.21523 -0.00001 0.00013 -0.00397 -0.00384 1.21139 D54 -1.92291 -0.00001 0.00017 -0.00435 -0.00418 -1.92709 D55 -2.95160 -0.00001 0.00017 -0.00424 -0.00407 -2.95567 D56 0.19344 -0.00001 0.00021 -0.00462 -0.00440 0.18904 D57 -0.86321 0.00000 0.00015 -0.00423 -0.00408 -0.86728 D58 2.28183 0.00000 0.00019 -0.00461 -0.00441 2.27742 D59 -3.13649 0.00000 0.00004 -0.00027 -0.00023 -3.13672 D60 0.00924 0.00000 0.00004 -0.00022 -0.00018 0.00906 D61 0.00183 0.00000 0.00000 0.00009 0.00009 0.00191 D62 -3.13563 0.00000 0.00000 0.00014 0.00014 -3.13549 D63 3.13733 0.00000 -0.00005 0.00028 0.00024 3.13756 D64 -0.00680 0.00000 -0.00005 0.00030 0.00025 -0.00654 D65 -0.00093 0.00000 -0.00001 -0.00008 -0.00009 -0.00102 D66 3.13813 0.00000 -0.00001 -0.00006 -0.00007 3.13807 D67 -0.00152 0.00000 0.00001 -0.00003 -0.00002 -0.00153 D68 -3.14054 0.00000 0.00001 -0.00002 -0.00001 -3.14055 D69 3.13600 0.00000 0.00001 -0.00008 -0.00007 3.13593 D70 -0.00303 0.00000 0.00000 -0.00007 -0.00006 -0.00309 D71 0.00024 0.00000 -0.00001 -0.00004 -0.00005 0.00019 D72 -3.13990 0.00000 0.00000 -0.00004 -0.00005 -3.13994 D73 3.13926 0.00000 0.00000 -0.00005 -0.00006 3.13920 D74 -0.00087 0.00000 0.00000 -0.00005 -0.00005 -0.00093 D75 0.00064 0.00000 0.00000 0.00005 0.00005 0.00069 D76 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13978 D77 3.14078 0.00000 0.00000 0.00005 0.00004 3.14082 D78 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00035 D79 -0.00028 0.00000 0.00001 0.00001 0.00002 -0.00026 D80 -3.13937 0.00000 0.00001 0.00000 0.00000 -3.13937 D81 3.14014 0.00000 0.00001 0.00007 0.00008 3.14022 D82 0.00105 0.00000 0.00001 0.00005 0.00006 0.00111 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.031704 0.001800 NO RMS Displacement 0.005021 0.001200 NO Predicted change in Energy=-1.461542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571666 0.468688 0.586604 2 6 0 0.643848 -0.046523 0.796219 3 6 0 1.556159 0.108700 1.994472 4 1 0 2.545134 0.399855 1.598779 5 6 0 1.751489 -1.267257 2.680255 6 1 0 2.078666 -2.024997 1.955981 7 1 0 2.505308 -1.218575 3.473906 8 1 0 0.813665 -1.624560 3.121192 9 14 0 1.164966 1.488762 3.271857 10 6 0 -0.391587 1.107519 4.284805 11 1 0 -0.551863 1.867403 5.059034 12 1 0 -1.285776 1.086981 3.652393 13 1 0 -0.326565 0.133770 4.784197 14 6 0 0.996538 3.172575 2.417018 15 1 0 0.844605 3.966026 3.158393 16 1 0 1.900370 3.423343 1.849031 17 1 0 0.155243 3.196943 1.716800 18 6 0 2.655007 1.578910 4.445332 19 6 0 3.895509 2.066635 3.990057 20 6 0 5.007155 2.137839 4.830145 21 6 0 4.905099 1.721152 6.159028 22 6 0 3.687811 1.235172 6.636919 23 6 0 2.580540 1.166626 5.788058 24 1 0 1.642257 0.786065 6.184811 25 1 0 3.598990 0.910160 7.670735 26 1 0 5.768589 1.776519 6.817122 27 1 0 5.951483 2.520012 4.450026 28 1 0 4.000549 2.402910 2.959809 29 6 0 -1.406492 0.217933 -0.638249 30 1 0 -2.367580 -0.247370 -0.379370 31 1 0 -1.643593 1.154975 -1.160640 32 1 0 -0.891788 -0.441595 -1.345420 33 1 0 -1.023263 1.118929 1.335545 34 1 0 1.045069 -0.702898 0.016569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336733 0.000000 3 C 2.576689 1.514007 0.000000 4 H 3.277755 2.111455 1.104272 0.000000 5 C 3.576860 2.503328 1.549745 2.139796 0.000000 6 H 3.888177 2.705200 2.197080 2.495014 1.098083 7 H 4.544353 3.465364 2.202560 2.477298 1.095672 8 H 3.567207 2.815056 2.196585 3.068222 1.096177 9 Si 3.356639 2.959298 1.920758 2.426884 2.879173 10 C 3.757289 3.817613 3.168118 4.042258 3.578675 11 H 4.686089 4.823322 4.114405 4.870159 4.559618 12 H 3.208005 3.628500 3.432539 4.400607 3.963895 13 H 4.218061 4.108306 3.365686 4.297016 3.272271 14 C 3.622248 3.621323 3.143096 3.279580 4.511248 15 H 4.566322 4.660550 4.091452 4.247560 5.332758 16 H 4.053970 3.837608 3.335639 3.101584 4.766007 17 H 3.041235 3.406799 3.402486 3.680925 4.837905 18 C 5.151096 4.472451 3.061976 3.083035 3.468791 19 C 5.838885 5.023877 3.645329 3.212457 4.174595 20 C 7.205342 6.331071 4.905897 4.418582 5.178424 21 C 7.912997 7.074084 5.582018 5.301993 5.565762 22 C 7.438882 6.709861 5.231175 5.233195 5.066231 23 C 6.121980 5.490079 4.069380 4.259020 4.033554 24 H 6.028441 5.543189 4.245606 4.689993 4.063247 25 H 8.232507 7.543678 6.085676 6.183823 5.749722 26 H 8.984911 8.114046 6.616959 6.286253 6.520379 27 H 7.854008 6.936022 5.582387 4.922184 5.925829 28 H 5.502587 4.684900 3.488598 2.825397 4.313531 29 C 1.503356 2.516253 3.964903 4.544528 4.815714 30 H 2.161285 3.238989 4.599743 5.335422 5.231462 31 H 2.161684 3.241185 4.613874 5.072478 5.669767 32 H 2.159586 2.664747 4.177337 4.603126 4.886172 33 H 1.089800 2.104379 2.847483 3.649632 3.898894 34 H 2.076388 1.095290 2.198182 2.443286 2.812961 6 7 8 9 10 6 H 0.000000 7 H 1.770999 0.000000 8 H 1.765869 1.775075 0.000000 9 Si 3.861719 3.027707 3.136700 0.000000 10 C 4.619332 3.802666 3.204822 1.895855 0.000000 11 H 5.630222 4.624088 4.220629 2.506965 1.096605 12 H 4.886890 4.440694 3.470199 2.512444 1.095419 13 H 4.294674 3.400766 2.675339 2.519493 1.096271 14 C 5.329007 4.761891 4.851991 1.895876 3.111265 15 H 6.233864 5.453216 5.590796 2.500469 3.311802 16 H 5.452305 4.955156 5.317955 2.511545 4.068058 17 H 5.570047 5.301606 5.064852 2.521037 3.355497 18 C 4.417825 2.965131 3.925062 1.898787 3.087023 19 C 4.917300 3.604397 4.886473 2.881946 4.402950 20 C 5.845175 4.400470 5.887405 4.196663 5.523167 21 C 6.299838 4.648749 6.096070 4.730577 5.651914 22 C 5.926992 4.174187 5.366482 4.213395 4.710650 23 C 5.012300 3.324176 4.245556 2.904977 3.331186 24 H 5.096619 3.480293 3.985403 3.034286 2.801763 25 H 6.601889 4.831255 5.906029 5.060571 5.237191 26 H 7.190115 5.549476 7.055389 5.817650 6.693875 27 H 6.471173 5.177448 6.733533 5.036100 6.500536 28 H 4.930280 3.951606 5.138365 2.995591 4.767022 29 C 4.889488 5.854533 4.738911 4.849364 5.104690 30 H 5.327563 6.287767 4.926551 5.368845 5.243549 31 H 5.803513 6.657788 5.665512 5.257989 5.587722 32 H 4.714871 5.947257 4.925302 5.410707 5.860834 33 H 4.459952 4.742080 3.753608 2.945238 3.016169 34 H 2.564681 3.788324 3.246797 3.926149 4.853805 11 12 13 14 15 11 H 0.000000 12 H 1.768143 0.000000 13 H 1.769683 1.763428 0.000000 14 C 3.328854 3.329386 4.072896 0.000000 15 H 3.157020 3.615447 4.324473 1.096488 0.000000 16 H 4.328801 4.343067 4.939204 1.096543 1.767364 17 H 3.665816 3.205463 4.361662 1.094841 1.773387 18 C 3.277785 4.049755 3.330621 3.066651 3.260688 19 C 4.578375 5.283886 4.710896 3.478734 3.688816 20 C 5.570297 6.487865 5.697981 4.793633 4.843949 21 C 5.568645 6.709123 5.637398 5.602332 5.525475 22 C 4.567743 5.802235 4.556412 5.366941 5.257521 23 C 3.291582 4.417670 3.244347 4.230462 4.214884 24 H 2.692736 3.882920 2.502692 4.506512 4.461794 25 H 4.996686 6.327660 4.934052 6.284331 6.106241 26 H 6.561040 7.762412 6.631917 6.639455 6.513514 27 H 6.564320 7.420763 6.724561 5.395410 5.462552 28 H 5.041623 5.491500 5.215487 3.148188 3.527428 29 C 5.992511 4.379432 5.529580 4.882532 5.790521 30 H 6.111083 4.382454 5.565379 5.552756 6.370762 31 H 6.354823 4.826794 6.174019 4.882688 5.722516 32 H 6.816454 5.241173 6.182453 5.548328 6.536552 33 H 3.827114 2.331891 3.653646 3.076791 3.862340 34 H 5.880739 4.675010 5.031071 4.558926 5.631172 16 17 18 19 20 16 H 0.000000 17 H 1.764713 0.000000 18 C 3.272948 4.038779 0.000000 19 C 3.225713 4.520496 1.408544 0.000000 20 C 4.493515 5.861371 2.448078 1.395197 0.000000 21 C 5.522855 6.668769 2.831943 2.417243 1.396415 22 C 5.559399 6.366723 2.447018 2.782149 2.412449 23 C 4.590353 5.155521 1.406570 2.402492 2.783759 24 H 5.081422 5.290243 2.163343 3.396167 3.871041 25 H 6.564574 7.248318 3.426595 3.869463 3.399864 26 H 6.508232 7.716252 3.919035 3.403659 2.158336 27 H 4.898234 6.444002 3.428185 2.155030 1.087337 28 H 2.585703 4.118488 2.167080 1.088818 2.140485 29 C 5.234172 4.106065 6.647618 7.276684 8.644319 30 H 6.054362 4.756244 7.199960 7.979524 9.338897 31 H 5.173324 3.960442 7.077048 7.618560 9.004887 32 H 5.739199 4.869540 7.084843 7.594521 8.921245 33 H 3.757875 2.419167 4.838597 5.669118 7.043887 34 H 4.595141 4.346416 5.235694 5.619958 6.851163 21 22 23 24 25 21 C 0.000000 22 C 1.395115 0.000000 23 C 2.418407 1.396894 0.000000 24 H 3.394288 2.142520 1.087481 0.000000 25 H 2.156127 1.087334 2.155803 2.460117 0.000000 26 H 1.087092 2.157583 3.405085 4.290389 2.487246 27 H 2.157263 3.399636 3.871078 4.958375 4.301024 28 H 3.393819 3.870730 3.397619 4.310031 4.958061 29 C 9.396746 8.939507 7.621934 7.494784 9.724878 30 H 9.975850 9.385841 8.032462 7.761137 10.086824 31 H 9.837859 9.446282 8.131903 8.055343 10.273159 32 H 9.726156 9.354251 8.095057 8.039459 10.162941 33 H 7.666429 7.093116 5.728398 5.543570 7.844962 34 H 7.648898 7.387099 6.258025 6.373449 8.228652 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289195 2.457764 0.000000 29 C 10.463917 9.237420 6.852463 0.000000 30 H 11.049112 10.009410 7.663365 1.098733 0.000000 31 H 10.907404 9.540864 7.098717 1.098707 1.760998 32 H 10.766046 9.443975 7.110637 1.095439 1.774524 33 H 8.752678 7.765958 5.433739 2.203298 2.571944 34 H 8.643302 7.356330 5.200343 2.699421 3.465610 31 32 33 34 31 H 0.000000 32 H 1.774371 0.000000 33 H 2.572362 3.104850 0.000000 34 H 3.473675 2.382165 3.055609 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2725297 0.3029402 0.2995285 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8583410331 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000781 -0.000267 -0.000240 Rot= 1.000000 -0.000017 0.000018 -0.000042 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938348343 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156018 -0.000307805 0.000161664 2 6 0.000266453 0.000391179 -0.000251788 3 6 -0.000203119 0.000272350 0.000097690 4 1 0.000098013 -0.000353516 -0.000025067 5 6 -0.000004516 -0.000004585 0.000009264 6 1 0.000001573 0.000004197 -0.000001598 7 1 0.000001624 -0.000003112 -0.000000689 8 1 -0.000003375 0.000000481 -0.000003528 9 14 0.000000139 0.000008946 -0.000002646 10 6 0.000001702 -0.000011955 -0.000004201 11 1 0.000001356 -0.000003062 0.000001395 12 1 -0.000007222 0.000002215 0.000004258 13 1 -0.000000848 -0.000002162 -0.000004285 14 6 -0.000001509 -0.000001047 0.000006651 15 1 0.000000453 -0.000000120 0.000002697 16 1 0.000001427 0.000001488 0.000000807 17 1 0.000002086 0.000010044 0.000002808 18 6 -0.000004158 -0.000004723 -0.000001575 19 6 0.000009503 0.000003377 0.000001716 20 6 -0.000002975 -0.000000177 -0.000004416 21 6 -0.000004596 -0.000002407 0.000004428 22 6 0.000002651 -0.000004644 0.000000962 23 6 -0.000003243 -0.000002317 0.000000766 24 1 0.000000732 -0.000002706 0.000001449 25 1 -0.000000025 -0.000003847 0.000000407 26 1 -0.000001269 -0.000003689 0.000001363 27 1 -0.000000354 -0.000001059 0.000001586 28 1 -0.000001668 -0.000001774 0.000002587 29 6 0.000011333 0.000012817 0.000009178 30 1 -0.000003753 -0.000000971 -0.000003410 31 1 -0.000000189 0.000002235 -0.000001214 32 1 -0.000001048 0.000000971 -0.000003805 33 1 0.000001628 -0.000002299 -0.000000162 34 1 -0.000000791 0.000007677 -0.000003293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391179 RMS 0.000082508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293574 RMS 0.000035706 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 47 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.35D-06 DEPred=-1.46D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 1.1794D+00 1.0513D-01 Trust test= 9.27D-01 RLast= 3.50D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00055 0.00081 0.00140 0.00254 0.00284 Eigenvalues --- 0.00625 0.01098 0.01205 0.01992 0.02019 Eigenvalues --- 0.02098 0.02135 0.02165 0.02403 0.02479 Eigenvalues --- 0.02528 0.02646 0.02690 0.02750 0.02996 Eigenvalues --- 0.03281 0.03556 0.03757 0.04301 0.04347 Eigenvalues --- 0.04879 0.05127 0.05293 0.05350 0.05440 Eigenvalues --- 0.07016 0.07135 0.08177 0.09213 0.11599 Eigenvalues --- 0.11978 0.12199 0.12420 0.12769 0.13050 Eigenvalues --- 0.13876 0.14018 0.14183 0.14309 0.14720 Eigenvalues --- 0.14812 0.15108 0.15662 0.15825 0.15999 Eigenvalues --- 0.16024 0.16105 0.16161 0.16586 0.16810 Eigenvalues --- 0.17112 0.18194 0.18826 0.19184 0.19509 Eigenvalues --- 0.19868 0.21458 0.21911 0.22079 0.23327 Eigenvalues --- 0.28161 0.32018 0.32126 0.33409 0.33615 Eigenvalues --- 0.33750 0.33802 0.33932 0.33945 0.33982 Eigenvalues --- 0.34030 0.34099 0.34212 0.34355 0.34415 Eigenvalues --- 0.34662 0.34987 0.35118 0.35132 0.35143 Eigenvalues --- 0.35169 0.35209 0.35644 0.36871 0.41456 Eigenvalues --- 0.41559 0.45552 0.45843 0.46813 0.59975 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.70453487D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92590 0.07410 Iteration 1 RMS(Cart)= 0.00088182 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52606 -0.00001 -0.00001 0.00000 -0.00001 2.52605 R2 2.84093 -0.00001 0.00000 -0.00003 -0.00003 2.84090 R3 2.05942 0.00000 -0.00001 0.00000 -0.00001 2.05941 R4 2.86106 -0.00001 -0.00002 -0.00001 -0.00003 2.86103 R5 2.06980 0.00000 0.00000 -0.00001 -0.00001 2.06979 R6 2.08677 0.00000 0.00001 -0.00001 0.00000 2.08677 R7 2.92859 0.00001 0.00001 0.00002 0.00002 2.92862 R8 3.62971 0.00000 -0.00001 0.00004 0.00003 3.62974 R9 2.07508 0.00000 0.00000 -0.00001 -0.00001 2.07507 R10 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 R11 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 R12 3.58265 0.00000 0.00000 0.00005 0.00005 3.58269 R13 3.58269 0.00000 0.00000 -0.00001 -0.00001 3.58268 R14 3.58819 0.00000 0.00000 0.00000 0.00001 3.58819 R15 2.07228 0.00000 0.00000 0.00000 0.00000 2.07229 R16 2.07004 0.00000 0.00000 0.00001 0.00001 2.07005 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 R19 2.07217 0.00000 0.00000 0.00001 0.00001 2.07217 R20 2.06895 0.00000 0.00000 0.00001 0.00000 2.06895 R21 2.66176 0.00000 0.00000 0.00001 0.00001 2.66177 R22 2.65803 0.00000 0.00000 0.00000 0.00001 2.65804 R23 2.63654 -0.00001 0.00000 -0.00001 -0.00001 2.63653 R24 2.05757 0.00000 0.00000 0.00000 0.00000 2.05756 R25 2.63884 0.00000 0.00000 0.00001 0.00000 2.63885 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63639 0.00000 0.00000 0.00000 0.00000 2.63638 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63975 0.00000 0.00000 0.00000 0.00000 2.63975 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R32 2.07631 0.00001 0.00000 0.00001 0.00001 2.07632 R33 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 R34 2.07008 0.00000 0.00000 0.00001 0.00001 2.07009 A1 2.17539 0.00000 -0.00002 0.00004 0.00002 2.17540 A2 2.09325 0.00000 0.00003 -0.00008 -0.00005 2.09320 A3 2.01454 0.00000 0.00000 0.00004 0.00003 2.01458 A4 2.25561 -0.00001 0.00008 -0.00020 -0.00011 2.25550 A5 2.04031 0.00000 -0.00003 0.00006 0.00003 2.04034 A6 1.98676 0.00001 -0.00006 0.00014 0.00008 1.98684 A7 1.85782 0.00000 -0.00003 0.00013 0.00010 1.85791 A8 1.91256 -0.00004 -0.00005 0.00005 0.00000 1.91255 A9 2.06836 0.00005 0.00011 -0.00014 -0.00003 2.06833 A10 1.85436 -0.00010 0.00001 0.00010 0.00011 1.85447 A11 1.80417 0.00009 -0.00009 0.00007 -0.00002 1.80415 A12 1.94906 -0.00001 0.00003 -0.00015 -0.00012 1.94894 A13 1.93730 0.00000 0.00000 -0.00002 -0.00002 1.93729 A14 1.94744 0.00001 0.00000 0.00006 0.00005 1.94749 A15 1.93860 0.00000 0.00000 -0.00004 -0.00004 1.93856 A16 1.87909 0.00000 -0.00001 0.00000 -0.00001 1.87908 A17 1.87057 0.00000 0.00000 0.00000 0.00000 1.87057 A18 1.88780 0.00000 0.00001 0.00000 0.00001 1.88781 A19 1.95850 -0.00001 0.00004 -0.00001 0.00003 1.95853 A20 1.93517 0.00001 0.00001 0.00013 0.00014 1.93530 A21 1.86011 0.00000 -0.00004 -0.00006 -0.00010 1.86001 A22 1.92471 0.00000 0.00002 0.00005 0.00007 1.92478 A23 1.90036 0.00001 -0.00002 -0.00008 -0.00010 1.90027 A24 1.88200 -0.00001 -0.00001 -0.00005 -0.00006 1.88194 A25 1.93679 0.00000 0.00000 -0.00008 -0.00008 1.93671 A26 1.94498 0.00001 0.00002 0.00014 0.00016 1.94514 A27 1.95338 0.00000 0.00000 -0.00002 -0.00002 1.95335 A28 1.87684 0.00000 -0.00001 -0.00008 -0.00008 1.87676 A29 1.87816 0.00000 -0.00001 -0.00001 -0.00002 1.87814 A30 1.87000 0.00000 0.00000 0.00004 0.00004 1.87003 A31 1.92851 0.00000 -0.00001 -0.00003 -0.00004 1.92847 A32 1.94275 0.00000 0.00000 -0.00003 -0.00003 1.94272 A33 1.95671 0.00001 0.00004 0.00008 0.00012 1.95683 A34 1.87439 0.00000 -0.00001 -0.00001 -0.00002 1.87436 A35 1.88583 -0.00001 -0.00001 -0.00002 -0.00003 1.88580 A36 1.87235 0.00000 0.00000 0.00001 0.00000 1.87235 A37 2.10342 0.00000 0.00001 -0.00003 -0.00002 2.10340 A38 2.13471 0.00000 -0.00001 0.00003 0.00002 2.13473 A39 2.04505 0.00000 0.00000 0.00000 0.00000 2.04504 A40 2.12323 0.00000 0.00000 0.00000 0.00001 2.12324 A41 2.09179 0.00000 0.00000 0.00000 0.00000 2.09178 A42 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 A43 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A44 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A45 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09837 0.00000 0.00000 -0.00001 0.00000 2.09837 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A50 2.09565 0.00000 0.00000 0.00000 0.00000 2.09564 A51 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A52 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A53 2.09039 0.00000 0.00000 0.00001 0.00001 2.09041 A54 2.07075 0.00000 0.00000 -0.00001 -0.00001 2.07074 A55 1.94380 0.00000 0.00000 0.00002 0.00003 1.94382 A56 1.94439 0.00000 0.00000 0.00001 0.00001 1.94440 A57 1.94494 0.00000 0.00000 0.00001 0.00001 1.94495 A58 1.85922 0.00000 -0.00001 0.00000 -0.00001 1.85921 A59 1.88403 0.00000 0.00000 -0.00004 -0.00004 1.88399 A60 1.88382 0.00000 0.00000 -0.00001 -0.00001 1.88381 D1 -3.11426 0.00007 0.00000 -0.00007 -0.00007 -3.11433 D2 -0.00936 -0.00008 0.00002 0.00004 0.00006 -0.00930 D3 0.02425 0.00007 -0.00003 -0.00010 -0.00013 0.02412 D4 3.12915 -0.00008 -0.00001 0.00001 0.00000 3.12915 D5 2.10196 0.00000 0.00003 -0.00005 -0.00002 2.10194 D6 -2.10810 0.00000 0.00002 -0.00003 0.00000 -2.10811 D7 -0.00300 0.00000 0.00002 -0.00002 0.00000 -0.00300 D8 -1.03667 0.00000 0.00005 -0.00002 0.00003 -1.03664 D9 1.03645 0.00000 0.00005 0.00000 0.00005 1.03650 D10 3.14155 0.00000 0.00005 0.00000 0.00005 -3.14158 D11 -2.26893 -0.00029 0.00000 0.00000 0.00000 -2.26893 D12 2.01594 -0.00016 0.00003 -0.00020 -0.00018 2.01576 D13 -0.24840 -0.00015 -0.00008 0.00010 0.00003 -0.24838 D14 0.90844 -0.00015 -0.00002 -0.00011 -0.00013 0.90831 D15 -1.08988 -0.00002 0.00001 -0.00031 -0.00030 -1.09018 D16 2.92896 0.00000 -0.00010 0.00000 -0.00010 2.92886 D17 0.91935 -0.00003 -0.00012 0.00038 0.00025 0.91960 D18 3.01530 -0.00003 -0.00013 0.00040 0.00027 3.01556 D19 -1.15998 -0.00003 -0.00012 0.00041 0.00029 -1.15969 D20 -1.08119 0.00004 -0.00007 0.00015 0.00009 -1.08110 D21 1.01476 0.00004 -0.00008 0.00018 0.00010 1.01486 D22 3.12267 0.00004 -0.00006 0.00019 0.00012 3.12279 D23 -3.03640 -0.00001 0.00002 0.00009 0.00011 -3.03630 D24 -0.94046 -0.00001 0.00001 0.00011 0.00012 -0.94034 D25 1.16746 -0.00001 0.00002 0.00012 0.00014 1.16760 D26 1.22867 -0.00004 -0.00008 -0.00030 -0.00038 1.22829 D27 -0.93218 -0.00005 -0.00014 -0.00046 -0.00060 -0.93278 D28 -2.97587 -0.00004 -0.00010 -0.00044 -0.00054 -2.97641 D29 -3.00544 0.00005 -0.00013 -0.00017 -0.00029 -3.00573 D30 1.11689 0.00005 -0.00019 -0.00032 -0.00051 1.11638 D31 -0.92680 0.00005 -0.00015 -0.00030 -0.00045 -0.92725 D32 -1.01885 -0.00001 -0.00015 -0.00008 -0.00023 -1.01908 D33 3.10348 -0.00002 -0.00021 -0.00024 -0.00044 3.10303 D34 1.05979 -0.00001 -0.00017 -0.00022 -0.00039 1.05940 D35 3.06425 -0.00001 -0.00082 -0.00209 -0.00291 3.06134 D36 -1.12783 -0.00001 -0.00082 -0.00214 -0.00297 -1.13080 D37 0.96583 -0.00001 -0.00082 -0.00200 -0.00282 0.96301 D38 -1.05226 0.00000 -0.00077 -0.00189 -0.00266 -1.05491 D39 1.03885 0.00000 -0.00077 -0.00194 -0.00271 1.03614 D40 3.13251 0.00001 -0.00076 -0.00180 -0.00257 3.12994 D41 1.00940 0.00000 -0.00079 -0.00196 -0.00275 1.00665 D42 3.10050 0.00000 -0.00079 -0.00201 -0.00280 3.09770 D43 -1.08902 0.00000 -0.00078 -0.00187 -0.00266 -1.09168 D44 -3.07113 0.00000 -0.00009 0.00019 0.00010 -3.07103 D45 -0.99008 0.00000 -0.00011 0.00013 0.00002 -0.99006 D46 1.10733 0.00000 -0.00009 0.00018 0.00009 1.10742 D47 1.03198 0.00000 -0.00016 0.00007 -0.00009 1.03189 D48 3.11303 0.00000 -0.00018 0.00001 -0.00017 3.11287 D49 -1.07274 0.00000 -0.00016 0.00006 -0.00010 -1.07285 D50 -1.04092 0.00000 -0.00014 0.00016 0.00002 -1.04090 D51 1.04014 0.00000 -0.00016 0.00010 -0.00006 1.04008 D52 3.13755 0.00000 -0.00014 0.00015 0.00001 3.13755 D53 1.21139 0.00001 0.00028 -0.00049 -0.00021 1.21118 D54 -1.92709 0.00001 0.00031 -0.00055 -0.00024 -1.92733 D55 -2.95567 0.00000 0.00030 -0.00058 -0.00028 -2.95595 D56 0.18904 -0.00001 0.00033 -0.00063 -0.00031 0.18873 D57 -0.86728 0.00000 0.00030 -0.00059 -0.00029 -0.86757 D58 2.27742 0.00000 0.00033 -0.00064 -0.00032 2.27711 D59 -3.13672 0.00000 0.00002 -0.00007 -0.00005 -3.13677 D60 0.00906 0.00000 0.00001 -0.00006 -0.00005 0.00901 D61 0.00191 0.00000 -0.00001 -0.00002 -0.00002 0.00189 D62 -3.13549 0.00000 -0.00001 -0.00001 -0.00002 -3.13551 D63 3.13756 0.00000 -0.00002 0.00005 0.00003 3.13759 D64 -0.00654 0.00000 -0.00002 0.00006 0.00005 -0.00650 D65 -0.00102 0.00000 0.00001 0.00000 0.00000 -0.00101 D66 3.13807 0.00000 0.00001 0.00001 0.00002 3.13808 D67 -0.00153 0.00000 0.00000 0.00001 0.00002 -0.00152 D68 -3.14055 0.00000 0.00000 0.00001 0.00001 -3.14054 D69 3.13593 0.00000 0.00001 0.00001 0.00002 3.13594 D70 -0.00309 0.00000 0.00000 0.00000 0.00001 -0.00308 D71 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D72 -3.13994 0.00000 0.00000 -0.00001 0.00000 -3.13995 D73 3.13920 0.00000 0.00000 0.00001 0.00002 3.13922 D74 -0.00093 0.00000 0.00000 0.00000 0.00001 -0.00092 D75 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D76 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 D77 3.14082 0.00000 0.00000 -0.00001 -0.00002 3.14080 D78 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D79 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00024 D80 -3.13937 0.00000 0.00000 0.00001 0.00001 -3.13936 D81 3.14022 0.00000 -0.00001 0.00001 0.00000 3.14022 D82 0.00111 0.00000 0.00000 -0.00001 -0.00001 0.00110 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005653 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-4.638030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571796 0.468274 0.586859 2 6 0 0.643907 -0.046623 0.796116 3 6 0 1.556413 0.108954 1.994155 4 1 0 2.545255 0.400382 1.598331 5 6 0 1.752095 -1.266865 2.680142 6 1 0 2.079501 -2.024602 1.955974 7 1 0 2.505859 -1.217920 3.473831 8 1 0 0.814323 -1.624340 3.121051 9 14 0 1.164999 1.488983 3.271529 10 6 0 -0.391614 1.107653 4.284396 11 1 0 -0.550279 1.865975 5.060491 12 1 0 -1.286271 1.089973 3.652552 13 1 0 -0.327731 0.132660 4.781500 14 6 0 0.996825 3.172960 2.416972 15 1 0 0.844872 3.966263 3.158504 16 1 0 1.900796 3.423757 1.849211 17 1 0 0.155652 3.197644 1.716614 18 6 0 2.654901 1.578910 4.445202 19 6 0 3.895562 2.066340 3.990035 20 6 0 5.007107 2.137444 4.830260 21 6 0 4.904795 1.720929 6.159180 22 6 0 3.687361 1.235214 6.636962 23 6 0 2.580183 1.166788 5.787968 24 1 0 1.641784 0.786437 6.184653 25 1 0 3.598348 0.910333 7.670802 26 1 0 5.768205 1.776214 6.817386 27 1 0 5.951554 2.519395 4.450214 28 1 0 4.000804 2.402461 2.959761 29 6 0 -1.406902 0.217371 -0.637757 30 1 0 -2.367798 -0.248216 -0.378655 31 1 0 -1.644403 1.154374 -1.160037 32 1 0 -0.892237 -0.441987 -1.345122 33 1 0 -1.023337 1.118308 1.336005 34 1 0 1.045140 -0.702814 0.016325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336728 0.000000 3 C 2.576600 1.513991 0.000000 4 H 3.277758 2.111513 1.104272 0.000000 5 C 3.576732 2.503322 1.549757 2.139890 0.000000 6 H 3.888224 2.705292 2.197075 2.495072 1.098080 7 H 4.544208 3.465395 2.202609 2.477490 1.095673 8 H 3.566860 2.814881 2.196566 3.068274 1.096179 9 Si 3.356451 2.959273 1.920774 2.426881 2.879083 10 C 3.756734 3.817427 3.168188 4.042324 3.578751 11 H 4.686941 4.823795 4.114328 4.869995 4.558692 12 H 3.208654 3.629967 3.434172 4.401813 3.966350 13 H 4.215118 4.106033 3.364499 4.296312 3.271094 14 C 3.622873 3.621801 3.143255 3.279482 4.511290 15 H 4.566863 4.660957 4.091556 4.247464 5.332683 16 H 4.054889 3.838270 3.335795 3.101462 4.765972 17 H 3.042201 3.407488 3.402817 3.680879 4.838269 18 C 5.150913 4.472392 3.061876 3.083120 3.468275 19 C 5.838897 5.023843 3.645068 3.212319 4.173791 20 C 7.205327 6.331033 4.905666 4.418537 5.177589 21 C 7.912835 7.074028 5.581896 5.302134 5.565082 22 C 7.438573 6.709784 5.231163 5.233465 5.065775 23 C 6.121636 5.490001 4.069415 4.259302 4.033234 24 H 6.027974 5.543111 4.245768 4.690379 4.063227 25 H 8.232118 7.543592 6.085723 6.184170 5.749393 26 H 8.984753 8.113991 6.616835 6.286402 6.519682 27 H 7.854089 6.935993 5.582089 4.922025 5.924895 28 H 5.502764 4.684883 3.488211 2.824966 4.312636 29 C 1.503342 2.516247 3.964839 4.544571 4.815669 30 H 2.161296 3.238996 4.599699 5.335471 5.231386 31 H 2.161681 3.241186 4.613789 5.072508 5.669706 32 H 2.159585 2.664761 4.177343 4.603244 4.886273 33 H 1.089795 2.104340 2.847291 3.649532 3.898561 34 H 2.076400 1.095285 2.198221 2.443385 2.813158 6 7 8 9 10 6 H 0.000000 7 H 1.770991 0.000000 8 H 1.765869 1.775085 0.000000 9 Si 3.861642 3.027566 3.136623 0.000000 10 C 4.619414 3.802717 3.204909 1.895879 0.000000 11 H 5.629419 4.622540 4.219699 2.506928 1.096608 12 H 4.889517 4.442810 3.473108 2.512591 1.095422 13 H 4.293268 3.400485 2.673655 2.519497 1.096268 14 C 5.329105 4.761719 4.852126 1.895872 3.111355 15 H 6.233847 5.452895 5.590812 2.500434 3.311825 16 H 5.452334 4.954862 5.318015 2.511520 4.068121 17 H 5.570488 5.301744 5.065355 2.521123 3.355751 18 C 4.417312 2.964462 3.924528 1.898790 3.086940 19 C 4.916431 3.603347 4.885723 2.881938 4.402909 20 C 5.844230 4.399387 5.886583 4.196658 5.523099 21 C 6.299066 4.647884 6.095328 4.730581 5.651803 22 C 5.926488 4.173633 5.365914 4.213413 4.710507 23 C 5.011969 3.323791 4.245127 2.904998 3.331036 24 H 5.096593 3.480320 3.985247 3.034334 2.801583 25 H 6.601514 4.830896 5.905556 5.060595 5.237029 26 H 7.189302 5.548612 7.054616 5.817654 6.693757 27 H 6.470080 5.176260 6.732634 5.036085 6.500484 28 H 4.929288 3.950479 5.137588 2.995568 4.767024 29 C 4.889672 5.854478 4.738605 4.849143 5.104018 30 H 5.327712 6.287647 4.926211 5.368647 5.242874 31 H 5.803695 6.657716 5.665183 5.257707 5.586906 32 H 4.715202 5.947389 4.925141 5.410576 5.860331 33 H 4.459804 4.741676 3.753066 2.944905 3.015327 34 H 2.565008 3.788586 3.246816 3.926155 4.853708 11 12 13 14 15 11 H 0.000000 12 H 1.768093 0.000000 13 H 1.769673 1.763454 0.000000 14 C 3.330156 3.328367 4.072943 0.000000 15 H 3.158356 3.613710 4.325000 1.096489 0.000000 16 H 4.329754 4.342348 4.939227 1.096547 1.767352 17 H 3.667859 3.204571 4.361342 1.094843 1.773371 18 C 3.276304 4.049715 3.331791 3.066583 3.260560 19 C 4.577284 5.283804 4.711872 3.478766 3.688883 20 C 5.568774 6.487742 5.699301 4.793602 4.843919 21 C 5.566506 6.708993 5.639142 5.602209 5.525265 22 C 4.565164 5.802139 4.558435 5.366765 5.257190 23 C 3.289054 4.417620 3.246284 4.230291 4.214551 24 H 2.689663 3.882934 2.505045 4.506316 4.461383 25 H 4.993804 6.327567 4.936287 6.284118 6.105831 26 H 6.558809 7.762263 6.633742 6.639323 6.513289 27 H 6.563020 7.420622 6.725747 5.395421 5.462613 28 H 5.041155 5.491425 5.216027 3.148361 3.527730 29 C 5.993473 4.379810 5.526313 4.883111 5.791051 30 H 6.112077 4.383045 5.561847 5.553437 6.371388 31 H 6.355977 4.826326 6.170850 4.883213 5.723024 32 H 6.817294 5.242033 6.179351 5.548851 6.537038 33 H 3.828130 2.331593 3.650590 3.077521 3.862972 34 H 5.881126 4.676720 5.028885 4.559283 5.631489 16 17 18 19 20 16 H 0.000000 17 H 1.764721 0.000000 18 C 3.272813 4.038779 0.000000 19 C 3.225647 4.520533 1.408547 0.000000 20 C 4.493375 5.861351 2.448081 1.395194 0.000000 21 C 5.522632 6.668691 2.831945 2.417240 1.396417 22 C 5.559145 6.366626 2.447021 2.782146 2.412451 23 C 4.590128 5.155448 1.406573 2.402494 2.783764 24 H 5.081200 5.290168 2.163356 3.396176 3.871046 25 H 6.564289 7.248193 3.426599 3.869461 3.399865 26 H 6.507995 7.716157 3.919036 3.403656 2.158339 27 H 4.898135 6.443995 3.428186 2.155024 1.087337 28 H 2.585806 4.118607 2.167078 1.088815 2.140479 29 C 5.235149 4.106904 6.647443 7.276762 8.644385 30 H 6.055384 4.757300 7.199688 7.979493 9.338811 31 H 5.174371 3.961095 7.076931 7.618802 9.005147 32 H 5.740103 4.870237 7.084777 7.594645 8.921383 33 H 3.758860 2.420436 4.838253 5.669057 7.043771 34 H 4.595672 4.346923 5.235700 5.619919 6.851147 21 22 23 24 25 21 C 0.000000 22 C 1.395113 0.000000 23 C 2.418408 1.396896 0.000000 24 H 3.394284 2.142515 1.087482 0.000000 25 H 2.156124 1.087334 2.155805 2.460107 0.000000 26 H 1.087091 2.157578 3.405083 4.290380 2.487237 27 H 2.157271 3.399641 3.871082 4.958381 4.301029 28 H 3.393814 3.870726 3.397618 4.310039 4.958057 29 C 9.396625 8.939186 7.621559 7.494237 9.724446 30 H 9.975542 9.385329 8.031935 7.760430 10.086173 31 H 9.837882 9.446028 8.131546 8.054742 10.272765 32 H 9.726168 9.354111 8.094864 8.039142 10.162726 33 H 7.666089 7.092565 5.727798 5.542778 7.844289 34 H 7.648930 7.387159 6.258085 6.373549 8.228738 26 27 28 29 30 26 H 0.000000 27 H 2.487858 0.000000 28 H 4.289192 2.457754 0.000000 29 C 10.463809 9.237621 6.852738 0.000000 30 H 11.048795 10.009459 7.663563 1.098739 0.000000 31 H 10.907462 9.541319 7.099212 1.098707 1.760999 32 H 10.766078 9.444214 7.110889 1.095444 1.774510 33 H 8.752337 7.765980 5.433932 2.203304 2.571969 34 H 8.643341 7.356283 5.200240 2.699457 3.465662 31 32 33 34 31 H 0.000000 32 H 1.774367 0.000000 33 H 2.572402 3.104859 0.000000 34 H 3.473703 2.382226 3.055591 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2725698 0.3029589 0.2995363 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8679962102 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000045 -0.000118 -0.000094 Rot= 1.000000 0.000013 0.000009 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938348388 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157149 -0.000310624 0.000161816 2 6 0.000274847 0.000404308 -0.000257419 3 6 -0.000212433 0.000274632 0.000117115 4 1 0.000097300 -0.000362709 -0.000026882 5 6 0.000001056 -0.000003385 -0.000000137 6 1 0.000000505 0.000001423 -0.000003105 7 1 0.000000097 -0.000001009 -0.000002993 8 1 -0.000001476 -0.000000286 -0.000002748 9 14 -0.000000861 0.000000661 0.000005466 10 6 0.000001034 -0.000000577 -0.000002512 11 1 -0.000000352 -0.000001869 0.000000947 12 1 -0.000000096 -0.000003054 0.000000523 13 1 0.000000020 -0.000001832 -0.000002553 14 6 -0.000001482 0.000002946 0.000003169 15 1 0.000000364 -0.000000628 0.000002918 16 1 -0.000000089 0.000000638 0.000002109 17 1 0.000000663 0.000001700 0.000001835 18 6 -0.000000383 -0.000002287 0.000000733 19 6 0.000005879 0.000002099 0.000002728 20 6 -0.000001796 -0.000001368 -0.000001804 21 6 -0.000002345 -0.000002348 0.000002367 22 6 0.000001027 -0.000003214 0.000000763 23 6 -0.000003042 -0.000002628 -0.000000699 24 1 -0.000000545 -0.000003135 -0.000000269 25 1 -0.000000098 -0.000004177 0.000000239 26 1 -0.000000552 -0.000003453 0.000001410 27 1 -0.000000194 -0.000000976 0.000002632 28 1 -0.000001386 -0.000000468 0.000000734 29 6 0.000004080 0.000005888 0.000000331 30 1 -0.000001158 0.000002055 -0.000001703 31 1 -0.000000110 0.000003031 -0.000000262 32 1 0.000000020 0.000003402 -0.000001590 33 1 -0.000001795 0.000003108 -0.000000446 34 1 0.000000452 0.000004136 -0.000002711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404308 RMS 0.000084545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294931 RMS 0.000035639 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 47 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.48D-08 DEPred=-4.64D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 8.46D-03 DXMaxT set to 7.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00064 0.00082 0.00135 0.00254 0.00283 Eigenvalues --- 0.00630 0.01101 0.01205 0.01991 0.02018 Eigenvalues --- 0.02097 0.02135 0.02163 0.02384 0.02465 Eigenvalues --- 0.02510 0.02645 0.02708 0.02761 0.02959 Eigenvalues --- 0.03284 0.03540 0.03780 0.04300 0.04319 Eigenvalues --- 0.04867 0.05116 0.05295 0.05349 0.05440 Eigenvalues --- 0.07015 0.07135 0.08177 0.09097 0.11569 Eigenvalues --- 0.11972 0.12169 0.12412 0.12777 0.12902 Eigenvalues --- 0.13696 0.14018 0.14171 0.14237 0.14690 Eigenvalues --- 0.14816 0.15108 0.15649 0.15826 0.15980 Eigenvalues --- 0.16024 0.16097 0.16139 0.16586 0.16789 Eigenvalues --- 0.17107 0.18107 0.18806 0.19245 0.19528 Eigenvalues --- 0.19864 0.21591 0.21914 0.22075 0.23321 Eigenvalues --- 0.28126 0.32012 0.32027 0.33404 0.33613 Eigenvalues --- 0.33750 0.33799 0.33929 0.33945 0.33982 Eigenvalues --- 0.34027 0.34095 0.34214 0.34363 0.34412 Eigenvalues --- 0.34662 0.34987 0.35118 0.35131 0.35142 Eigenvalues --- 0.35171 0.35204 0.35643 0.36826 0.41449 Eigenvalues --- 0.41556 0.45553 0.45843 0.46799 0.59956 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.85437049D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96466 0.03351 0.00183 Iteration 1 RMS(Cart)= 0.00027081 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52605 0.00000 0.00000 0.00000 0.00000 2.52605 R2 2.84090 0.00000 0.00000 -0.00001 -0.00001 2.84090 R3 2.05941 0.00000 0.00000 0.00000 0.00000 2.05942 R4 2.86103 -0.00001 0.00000 -0.00002 -0.00002 2.86101 R5 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R6 2.08677 0.00000 0.00000 0.00000 0.00000 2.08677 R7 2.92862 0.00000 0.00000 0.00003 0.00003 2.92864 R8 3.62974 0.00000 0.00000 0.00001 0.00000 3.62974 R9 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 R10 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 R11 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 R12 3.58269 0.00000 0.00000 -0.00002 -0.00002 3.58268 R13 3.58268 0.00000 0.00000 0.00000 0.00000 3.58268 R14 3.58819 0.00000 0.00000 0.00000 0.00000 3.58819 R15 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R16 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 R19 2.07217 0.00000 0.00000 0.00000 0.00000 2.07218 R20 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R21 2.66177 0.00000 0.00000 0.00001 0.00001 2.66178 R22 2.65804 0.00000 0.00000 0.00000 0.00000 2.65803 R23 2.63653 0.00000 0.00000 -0.00001 -0.00001 2.63653 R24 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 R25 2.63885 0.00000 0.00000 0.00001 0.00001 2.63885 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63975 0.00000 0.00000 0.00000 0.00000 2.63976 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R32 2.07632 0.00000 0.00000 0.00001 0.00001 2.07632 R33 2.07626 0.00000 0.00000 0.00000 0.00000 2.07625 R34 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 A1 2.17540 0.00000 0.00000 0.00000 0.00000 2.17540 A2 2.09320 0.00000 0.00000 0.00001 0.00002 2.09322 A3 2.01458 0.00000 0.00000 -0.00001 -0.00002 2.01456 A4 2.25550 0.00000 0.00001 -0.00002 -0.00002 2.25548 A5 2.04034 0.00000 0.00000 0.00000 0.00000 2.04034 A6 1.98684 0.00000 0.00000 0.00002 0.00002 1.98686 A7 1.85791 0.00000 0.00000 0.00002 0.00002 1.85793 A8 1.91255 -0.00004 0.00000 -0.00004 -0.00004 1.91252 A9 2.06833 0.00004 0.00000 0.00005 0.00005 2.06838 A10 1.85447 -0.00010 0.00000 -0.00001 -0.00001 1.85446 A11 1.80415 0.00010 0.00000 0.00003 0.00002 1.80418 A12 1.94894 0.00000 0.00000 -0.00005 -0.00004 1.94890 A13 1.93729 0.00000 0.00000 -0.00001 -0.00001 1.93727 A14 1.94749 0.00000 0.00000 0.00002 0.00001 1.94751 A15 1.93856 0.00000 0.00000 -0.00001 -0.00001 1.93855 A16 1.87908 0.00000 0.00000 0.00000 0.00000 1.87908 A17 1.87057 0.00000 0.00000 0.00000 0.00000 1.87057 A18 1.88781 0.00000 0.00000 0.00001 0.00001 1.88782 A19 1.95853 0.00000 0.00000 -0.00007 -0.00007 1.95847 A20 1.93530 0.00000 0.00000 0.00007 0.00006 1.93537 A21 1.86001 0.00000 0.00000 -0.00002 -0.00002 1.85999 A22 1.92478 0.00000 0.00000 0.00004 0.00004 1.92482 A23 1.90027 0.00000 0.00000 0.00002 0.00002 1.90029 A24 1.88194 0.00000 0.00000 -0.00004 -0.00004 1.88190 A25 1.93671 0.00000 0.00000 0.00004 0.00004 1.93675 A26 1.94514 0.00000 -0.00001 0.00002 0.00001 1.94515 A27 1.95335 0.00000 0.00000 -0.00004 -0.00004 1.95331 A28 1.87676 0.00000 0.00000 0.00001 0.00001 1.87677 A29 1.87814 0.00000 0.00000 0.00000 0.00000 1.87814 A30 1.87003 0.00000 0.00000 -0.00002 -0.00002 1.87001 A31 1.92847 0.00000 0.00000 -0.00002 -0.00002 1.92845 A32 1.94272 0.00000 0.00000 -0.00003 -0.00003 1.94269 A33 1.95683 0.00000 0.00000 0.00006 0.00005 1.95688 A34 1.87436 0.00000 0.00000 -0.00001 -0.00001 1.87436 A35 1.88580 0.00000 0.00000 0.00000 0.00000 1.88581 A36 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A37 2.10340 0.00000 0.00000 -0.00001 -0.00001 2.10339 A38 2.13473 0.00000 0.00000 0.00001 0.00001 2.13474 A39 2.04504 0.00000 0.00000 0.00000 0.00001 2.04505 A40 2.12324 0.00000 0.00000 0.00000 0.00000 2.12323 A41 2.09178 0.00000 0.00000 -0.00001 -0.00001 2.09178 A42 2.06816 0.00000 0.00000 0.00001 0.00001 2.06817 A43 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A44 2.09372 0.00000 0.00000 0.00001 0.00001 2.09372 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09836 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A50 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A51 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A52 2.12204 0.00000 0.00000 0.00000 0.00000 2.12203 A53 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A54 2.07074 0.00000 0.00000 0.00000 0.00000 2.07074 A55 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A56 1.94440 0.00000 0.00000 0.00001 0.00001 1.94440 A57 1.94495 0.00000 0.00000 0.00001 0.00001 1.94495 A58 1.85921 0.00000 0.00000 -0.00001 -0.00001 1.85921 A59 1.88399 0.00000 0.00000 -0.00001 -0.00001 1.88398 A60 1.88381 0.00000 0.00000 0.00000 0.00000 1.88381 D1 -3.11433 0.00008 0.00000 0.00001 0.00001 -3.11432 D2 -0.00930 -0.00007 0.00000 0.00003 0.00003 -0.00928 D3 0.02412 0.00008 0.00000 0.00002 0.00002 0.02415 D4 3.12915 -0.00007 0.00000 0.00004 0.00004 3.12919 D5 2.10194 0.00000 0.00000 0.00003 0.00003 2.10197 D6 -2.10811 0.00000 0.00000 0.00003 0.00003 -2.10808 D7 -0.00300 0.00000 0.00000 0.00004 0.00004 -0.00296 D8 -1.03664 0.00000 0.00000 0.00002 0.00002 -1.03662 D9 1.03650 0.00000 0.00000 0.00002 0.00002 1.03652 D10 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D11 -2.26893 -0.00029 0.00000 0.00000 0.00000 -2.26893 D12 2.01576 -0.00015 0.00001 0.00001 0.00002 2.01578 D13 -0.24838 -0.00015 0.00000 0.00007 0.00007 -0.24831 D14 0.90831 -0.00015 0.00000 -0.00002 -0.00001 0.90830 D15 -1.09018 -0.00001 0.00001 -0.00001 0.00001 -1.09018 D16 2.92886 0.00000 0.00000 0.00005 0.00006 2.92892 D17 0.91960 -0.00003 -0.00001 0.00001 0.00000 0.91961 D18 3.01556 -0.00003 -0.00001 0.00001 0.00000 3.01556 D19 -1.15969 -0.00003 -0.00001 0.00003 0.00001 -1.15967 D20 -1.08110 0.00004 0.00000 0.00001 0.00001 -1.08110 D21 1.01486 0.00004 -0.00001 0.00001 0.00000 1.01486 D22 3.12279 0.00004 -0.00001 0.00002 0.00002 3.12281 D23 -3.03630 -0.00001 0.00000 0.00001 0.00000 -3.03629 D24 -0.94034 -0.00001 0.00000 0.00000 0.00000 -0.94034 D25 1.16760 -0.00001 0.00000 0.00002 0.00001 1.16761 D26 1.22829 -0.00004 0.00001 0.00010 0.00012 1.22841 D27 -0.93278 -0.00004 0.00002 0.00005 0.00007 -0.93271 D28 -2.97641 -0.00004 0.00002 0.00008 0.00009 -2.97632 D29 -3.00573 0.00005 0.00001 0.00017 0.00018 -3.00556 D30 1.11638 0.00005 0.00001 0.00012 0.00013 1.11651 D31 -0.92725 0.00005 0.00001 0.00015 0.00016 -0.92710 D32 -1.01908 -0.00001 0.00000 0.00016 0.00016 -1.01891 D33 3.10303 -0.00002 0.00001 0.00010 0.00011 3.10315 D34 1.05940 -0.00001 0.00001 0.00013 0.00014 1.05955 D35 3.06134 0.00000 0.00008 0.00029 0.00037 3.06171 D36 -1.13080 0.00000 0.00008 0.00034 0.00042 -1.13038 D37 0.96301 0.00000 0.00008 0.00029 0.00037 0.96338 D38 -1.05491 0.00000 0.00007 0.00036 0.00044 -1.05448 D39 1.03614 0.00000 0.00008 0.00041 0.00048 1.03662 D40 3.12994 0.00000 0.00007 0.00036 0.00043 3.13038 D41 1.00665 0.00000 0.00008 0.00035 0.00042 1.00707 D42 3.09770 0.00000 0.00008 0.00039 0.00047 3.09817 D43 -1.09168 0.00000 0.00007 0.00035 0.00042 -1.09126 D44 -3.07103 0.00000 -0.00001 0.00023 0.00022 -3.07081 D45 -0.99006 0.00000 0.00000 0.00019 0.00018 -0.98987 D46 1.10742 0.00000 -0.00001 0.00020 0.00019 1.10761 D47 1.03189 0.00000 0.00000 0.00023 0.00023 1.03212 D48 3.11287 0.00000 0.00000 0.00019 0.00019 3.11306 D49 -1.07285 0.00000 0.00000 0.00021 0.00021 -1.07264 D50 -1.04090 0.00000 0.00000 0.00021 0.00020 -1.04069 D51 1.04008 0.00000 0.00000 0.00017 0.00017 1.04025 D52 3.13755 0.00000 0.00000 0.00018 0.00018 3.13773 D53 1.21118 0.00000 0.00001 -0.00029 -0.00027 1.21090 D54 -1.92733 0.00000 0.00002 -0.00033 -0.00031 -1.92764 D55 -2.95595 0.00000 0.00002 -0.00037 -0.00035 -2.95630 D56 0.18873 0.00000 0.00002 -0.00041 -0.00039 0.18834 D57 -0.86757 0.00000 0.00002 -0.00033 -0.00031 -0.86788 D58 2.27711 0.00000 0.00002 -0.00037 -0.00035 2.27675 D59 -3.13677 0.00000 0.00000 -0.00004 -0.00004 -3.13681 D60 0.00901 0.00000 0.00000 -0.00006 -0.00005 0.00895 D61 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D62 -3.13551 0.00000 0.00000 -0.00002 -0.00002 -3.13553 D63 3.13759 0.00000 0.00000 0.00004 0.00004 3.13763 D64 -0.00650 0.00000 0.00000 0.00005 0.00005 -0.00645 D65 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D66 3.13808 0.00000 0.00000 0.00001 0.00001 3.13809 D67 -0.00152 0.00000 0.00000 -0.00001 -0.00001 -0.00153 D68 -3.14054 0.00000 0.00000 -0.00001 -0.00001 -3.14055 D69 3.13594 0.00000 0.00000 0.00001 0.00001 3.13595 D70 -0.00308 0.00000 0.00000 0.00001 0.00001 -0.00307 D71 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D72 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D73 3.13922 0.00000 0.00000 0.00002 0.00001 3.13924 D74 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00093 D75 0.00066 0.00000 0.00000 -0.00001 -0.00001 0.00065 D76 -3.13979 0.00000 0.00000 -0.00001 -0.00001 -3.13980 D77 3.14080 0.00000 0.00000 0.00001 0.00001 3.14081 D78 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D79 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00023 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D82 0.00110 0.00000 0.00000 0.00000 0.00000 0.00109 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-2.679274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3367 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.514 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0953 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1043 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5498 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9208 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0962 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8959 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8959 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8988 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0954 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0948 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4085 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6414 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.9317 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.4267 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.2304 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.9029 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.8378 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.4507 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5813 -DE/DX = 0.0 ! ! A9 A(2,3,9) 118.5063 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.2534 -DE/DX = -0.0001 ! ! A11 A(4,3,9) 103.3703 -DE/DX = 0.0001 ! ! A12 A(5,3,9) 111.6661 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9983 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5831 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0714 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6636 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1756 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.1638 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.2156 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.8848 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.5706 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.2816 -DE/DX = 0.0 ! ! A23 A(10,9,18) 108.8774 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.8274 -DE/DX = 0.0 ! ! A25 A(9,10,11) 110.9655 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.4484 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.919 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5302 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6096 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.145 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4931 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.3097 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.118 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3932 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0486 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2779 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5162 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3112 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1724 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6524 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8503 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4968 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.97 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.961 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0688 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5838 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1885 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2276 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0375 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0716 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8909 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5838 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7715 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6445 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3728 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4058 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4373 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.525 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9447 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9343 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.4379 -DE/DX = 0.0001 ! ! D2 D(29,1,2,34) -0.533 -DE/DX = -0.0001 ! ! D3 D(33,1,2,3) 1.3821 -DE/DX = 0.0001 ! ! D4 D(33,1,2,34) 179.287 -DE/DX = -0.0001 ! ! D5 D(2,1,29,30) 120.4321 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.7856 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.172 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.3951 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.3872 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.9993 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -129.9999 -DE/DX = -0.0003 ! ! D12 D(1,2,3,5) 115.4945 -DE/DX = -0.0002 ! ! D13 D(1,2,3,9) -14.2309 -DE/DX = -0.0002 ! ! D14 D(34,2,3,4) 52.0426 -DE/DX = -0.0001 ! ! D15 D(34,2,3,5) -62.4629 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 167.8116 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.6894 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 172.7791 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -66.4451 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -61.9427 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 58.147 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 178.9228 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -173.967 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -53.8773 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 66.8985 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 70.3761 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -53.4443 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -170.5358 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) -172.2159 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 63.9637 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -53.1278 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -58.3889 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 177.7908 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 60.6993 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 175.4016 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -64.79 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 55.1761 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.442 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.3664 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.3325 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 57.6767 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.4852 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.5488 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -175.9571 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.726 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.4505 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.123 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.354 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.4695 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.6389 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 59.5922 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.7686 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 69.3954 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -110.428 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -169.3633 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 10.8133 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -49.7081 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 130.4686 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.7238 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.5161 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1084 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6517 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.7709 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.3722 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0581 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7989 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.087 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9398 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6763 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1766 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0115 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9056 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8641 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0529 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0378 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8969 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9548 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0201 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0135 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.872 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9213 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01155528 RMS(Int)= 0.00513922 Iteration 2 RMS(Cart)= 0.00010051 RMS(Int)= 0.00513900 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00513900 Iteration 1 RMS(Cart)= 0.00703517 RMS(Int)= 0.00313672 Iteration 2 RMS(Cart)= 0.00428750 RMS(Int)= 0.00348983 Iteration 3 RMS(Cart)= 0.00261451 RMS(Int)= 0.00398836 Iteration 4 RMS(Cart)= 0.00159493 RMS(Int)= 0.00436342 Iteration 5 RMS(Cart)= 0.00097319 RMS(Int)= 0.00461202 Iteration 6 RMS(Cart)= 0.00059391 RMS(Int)= 0.00476987 Iteration 7 RMS(Cart)= 0.00036248 RMS(Int)= 0.00486826 Iteration 8 RMS(Cart)= 0.00022124 RMS(Int)= 0.00492903 Iteration 9 RMS(Cart)= 0.00013504 RMS(Int)= 0.00496637 Iteration 10 RMS(Cart)= 0.00008243 RMS(Int)= 0.00498926 Iteration 11 RMS(Cart)= 0.00005031 RMS(Int)= 0.00500327 Iteration 12 RMS(Cart)= 0.00003071 RMS(Int)= 0.00501183 Iteration 13 RMS(Cart)= 0.00001875 RMS(Int)= 0.00501706 Iteration 14 RMS(Cart)= 0.00001144 RMS(Int)= 0.00502026 Iteration 15 RMS(Cart)= 0.00000699 RMS(Int)= 0.00502221 Iteration 16 RMS(Cart)= 0.00000426 RMS(Int)= 0.00502340 Iteration 17 RMS(Cart)= 0.00000260 RMS(Int)= 0.00502413 Iteration 18 RMS(Cart)= 0.00000159 RMS(Int)= 0.00502457 Iteration 19 RMS(Cart)= 0.00000097 RMS(Int)= 0.00502484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556373 0.492270 0.583513 2 6 0 0.636386 -0.067450 0.809641 3 6 0 1.552640 0.081113 2.005698 4 1 0 2.530580 0.409600 1.611642 5 6 0 1.751298 -1.290170 2.699900 6 1 0 2.084473 -2.050489 1.981086 7 1 0 2.501877 -1.233875 3.496120 8 1 0 0.813319 -1.649042 3.139237 9 14 0 1.158159 1.467664 3.275049 10 6 0 -0.392619 1.084513 4.296134 11 1 0 -0.553005 1.847386 5.067402 12 1 0 -1.289381 1.057085 3.667624 13 1 0 -0.321255 0.113460 4.799898 14 6 0 0.977537 3.144860 2.409742 15 1 0 0.824074 3.942336 3.146473 16 1 0 1.877991 3.396695 1.836870 17 1 0 0.133612 3.160251 1.712431 18 6 0 2.651793 1.573862 4.442613 19 6 0 3.888152 2.064734 3.979484 20 6 0 5.002324 2.147772 4.815125 21 6 0 4.907062 1.740143 6.147328 22 6 0 3.694010 1.251268 6.632969 23 6 0 2.584153 1.170864 5.788522 24 1 0 1.649264 0.788277 6.191301 25 1 0 3.610496 0.933241 7.669399 26 1 0 5.772536 1.804735 6.801973 27 1 0 5.943318 2.532095 4.428948 28 1 0 3.987845 2.394094 2.946473 29 6 0 -1.386722 0.265894 -0.649111 30 1 0 -2.367674 -0.161017 -0.398326 31 1 0 -1.582290 1.208100 -1.179510 32 1 0 -0.889754 -0.417090 -1.346708 33 1 0 -0.991123 1.163761 1.323664 34 1 0 1.031172 -0.726312 0.028810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336822 0.000000 3 C 2.576741 1.513983 0.000000 4 H 3.254714 2.111577 1.104333 0.000000 5 C 3.602989 2.512201 1.549774 2.163517 0.000000 6 H 3.923379 2.720603 2.197084 2.527359 1.098082 7 H 4.562428 3.472430 2.202636 2.500619 1.095675 8 H 3.604580 2.821303 2.196575 3.085537 1.096180 9 Si 3.336971 2.950772 1.920779 2.402074 2.878933 10 C 3.763127 3.813332 3.168113 4.025804 3.575397 11 H 4.684188 4.817653 4.114304 4.849537 4.556220 12 H 3.219947 3.625082 3.433890 4.386160 3.961290 13 H 4.239892 4.107548 3.364533 4.287848 3.267360 14 C 3.567103 3.604947 3.143333 3.245081 4.511362 15 H 4.514128 4.644825 4.091604 4.212849 5.332757 16 H 3.991580 3.820613 3.335782 3.065833 4.767345 17 H 2.978029 3.389081 3.403049 3.649890 4.837174 18 C 5.133695 4.467019 3.061861 3.063429 3.471400 19 C 5.810255 5.016782 3.644887 3.192044 4.178380 20 C 7.179577 6.325545 4.905536 4.403755 5.182933 21 C 7.896983 7.070854 5.581902 5.290601 5.570135 22 C 7.432211 6.708147 5.231288 5.222614 5.069721 23 C 6.116822 5.487848 4.069562 4.246023 4.036077 24 H 6.033220 5.542604 4.246021 4.679037 4.064509 25 H 8.232073 7.543407 6.085919 6.175503 5.752920 26 H 8.969219 8.111298 6.616846 6.276640 6.525013 27 H 7.822675 6.929686 5.581892 4.908052 5.930628 28 H 5.463555 4.675204 3.487860 2.800645 4.317030 29 C 1.503359 2.516355 3.965098 4.525142 4.846069 30 H 2.161390 3.239184 4.605086 5.325267 5.276355 31 H 2.161751 3.241338 4.609060 5.034266 5.692450 32 H 2.159591 2.664806 4.177573 4.597166 4.910445 33 H 1.089831 2.104492 2.847460 3.613043 3.928954 34 H 2.076760 1.095286 2.198169 2.458430 2.823339 6 7 8 9 10 6 H 0.000000 7 H 1.770992 0.000000 8 H 1.765873 1.775094 0.000000 9 Si 3.861320 3.025353 3.138664 0.000000 10 C 4.617756 3.793818 3.203907 1.895873 0.000000 11 H 5.628061 4.614695 4.220151 2.506952 1.096610 12 H 4.887159 4.433007 3.467515 2.512597 1.095427 13 H 4.291376 3.388986 2.674223 2.519464 1.096273 14 C 5.329231 4.762053 4.851868 1.895882 3.111403 15 H 6.233834 5.452563 5.591393 2.500430 3.311980 16 H 5.453004 4.958279 5.318754 2.511509 4.068149 17 H 5.570444 5.300809 5.062319 2.521176 3.355761 18 C 4.417792 2.966768 3.932669 1.898796 3.086966 19 C 4.917511 3.610571 4.894154 2.881940 4.402964 20 C 5.845599 4.407669 5.896792 4.196663 5.523158 21 C 6.300275 4.653881 6.106875 4.730592 5.651848 22 C 5.927244 4.175757 5.377392 4.213430 4.710535 23 C 5.012321 3.323349 4.255166 2.905012 3.331043 24 H 5.096460 3.475636 3.994299 3.034350 2.801553 25 H 6.602143 4.831323 5.917327 5.060620 5.237053 26 H 7.190654 5.555090 7.066686 5.817670 6.693809 27 H 6.471691 5.186157 6.742563 5.036094 6.500556 28 H 4.930428 3.958835 5.144096 2.995556 4.767080 29 C 4.932825 5.878219 4.781081 4.829048 5.110169 30 H 5.390113 6.326947 4.984705 5.345820 5.243105 31 H 5.835488 6.671220 5.705591 5.236461 5.604754 32 H 4.752708 5.968525 4.953975 5.395079 5.860343 33 H 4.496988 4.761226 3.803180 2.918848 3.033161 34 H 2.583461 3.800373 3.251715 3.920168 4.849363 11 12 13 14 15 11 H 0.000000 12 H 1.768108 0.000000 13 H 1.769680 1.763446 0.000000 14 C 3.330039 3.328661 4.072971 0.000000 15 H 3.158343 3.614272 4.325030 1.096491 0.000000 16 H 4.329716 4.342543 4.939215 1.096550 1.767350 17 H 3.667546 3.204839 4.361455 1.094847 1.773379 18 C 3.276570 4.049755 3.331582 3.066550 3.260400 19 C 4.577629 5.283886 4.711651 3.478856 3.688885 20 C 5.569162 6.487827 5.699048 4.793637 4.843824 21 C 5.566873 6.709054 5.638880 5.602138 5.524996 22 C 4.565468 5.802169 4.558192 5.366616 5.256809 23 C 3.289294 4.417626 3.246055 4.230133 4.214185 24 H 2.689768 3.882891 2.504861 4.506095 4.460942 25 H 4.994076 6.327585 4.936065 6.283926 6.105380 26 H 6.559194 7.762331 6.633476 6.639250 6.513010 27 H 6.563435 7.420728 6.725495 5.395522 5.462617 28 H 5.041483 5.491517 5.215824 3.148600 3.527960 29 C 5.989552 4.389722 5.554292 4.820244 5.728028 30 H 6.099254 4.379320 5.593273 5.477637 6.292087 31 H 6.363334 4.858323 6.208201 4.815234 5.655154 32 H 6.810438 5.241795 6.195599 5.503197 6.490799 33 H 3.830779 2.365266 3.692703 2.996655 3.786562 34 H 5.875453 4.669736 5.029668 4.545073 5.617739 16 17 18 19 20 16 H 0.000000 17 H 1.764724 0.000000 18 C 3.272826 4.038782 0.000000 19 C 3.225781 4.520648 1.408555 0.000000 20 C 4.493469 5.861415 2.448088 1.395195 0.000000 21 C 5.522634 6.668647 2.831950 2.417247 1.396425 22 C 5.559078 6.366502 2.447027 2.782157 2.412460 23 C 4.590048 5.155320 1.406574 2.402505 2.783775 24 H 5.081066 5.289966 2.163358 3.396188 3.871059 25 H 6.564189 7.248018 3.426610 3.869475 3.399876 26 H 6.508000 7.716108 3.919046 3.403667 2.158348 27 H 4.898295 6.444124 3.428198 2.155030 1.087339 28 H 2.586100 4.118855 2.167084 1.088820 2.140491 29 C 5.161431 4.033064 6.629181 7.244585 8.615060 30 H 5.973197 4.662890 7.186066 7.953273 9.318125 31 H 5.085473 3.888256 7.047660 7.568010 8.954092 32 H 5.686874 4.816947 7.072672 7.573385 8.902993 33 H 3.671674 2.324251 4.813197 5.627829 7.005711 34 H 4.580979 4.329615 5.234393 5.617838 6.851220 21 22 23 24 25 21 C 0.000000 22 C 1.395113 0.000000 23 C 2.418414 1.396904 0.000000 24 H 3.394294 2.142526 1.087484 0.000000 25 H 2.156125 1.087338 2.155817 2.460126 0.000000 26 H 1.087096 2.157581 3.405094 4.290393 2.487237 27 H 2.157277 3.399649 3.871096 4.958396 4.301037 28 H 3.393830 3.870742 3.397629 4.310048 4.958076 29 C 9.379591 8.933840 7.617738 7.502089 9.727032 30 H 9.969041 9.390297 8.035645 7.775612 10.100698 31 H 9.801903 9.427409 8.118749 8.059035 10.263711 32 H 9.716857 9.352516 8.093277 8.044943 10.166899 33 H 7.641239 7.081444 5.719930 5.550362 7.841963 34 H 7.651287 7.390295 6.259817 6.375917 8.233203 26 27 28 29 30 26 H 0.000000 27 H 2.487864 0.000000 28 H 4.289213 2.457774 0.000000 29 C 10.447089 9.200644 6.807601 0.000000 30 H 11.044071 9.981384 7.622919 1.098823 0.000000 31 H 10.869844 9.478531 7.032547 1.098782 1.761124 32 H 10.757491 9.420551 7.079910 1.095484 1.774612 33 H 8.727531 7.720208 5.379345 2.203295 2.571999 34 H 8.646529 7.355788 5.195345 2.700048 3.471909 31 32 33 34 31 H 0.000000 32 H 1.774487 0.000000 33 H 2.572416 3.104876 0.000000 34 H 3.468741 2.382776 3.055928 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2701522 0.3035859 0.3005107 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.3598159365 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001976 -0.008992 0.001520 Rot= 1.000000 0.000029 -0.000212 -0.000508 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938043516 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475093 -0.000982590 0.000353876 2 6 0.001701606 0.001622088 -0.001452602 3 6 -0.002543006 0.003354711 0.001742085 4 1 0.001170739 -0.003791844 -0.000358511 5 6 0.001473945 0.000928369 -0.001628117 6 1 0.000036853 -0.000134943 0.000023821 7 1 -0.000029448 -0.000031381 -0.000038301 8 1 -0.000045228 0.000371136 -0.000155850 9 14 -0.000880142 -0.000466663 0.000902538 10 6 -0.000025830 0.000254440 0.000150638 11 1 -0.000094317 -0.000030586 0.000055928 12 1 0.000022358 -0.000041814 -0.000100689 13 1 0.000025997 0.000003305 -0.000002254 14 6 0.000046095 0.000139898 -0.000015687 15 1 0.000074989 -0.000011664 0.000035913 16 1 0.000003033 0.000066814 -0.000033183 17 1 0.000263789 0.000281164 0.000206209 18 6 0.000023551 0.000055150 -0.000059814 19 6 0.000000709 -0.000027598 0.000050710 20 6 0.000014085 0.000001241 -0.000006070 21 6 0.000004361 0.000005750 -0.000006304 22 6 -0.000007318 -0.000002683 -0.000011424 23 6 0.000005447 -0.000017407 0.000012215 24 1 -0.000003151 0.000003588 -0.000016237 25 1 -0.000001186 -0.000003986 -0.000001794 26 1 -0.000002583 -0.000001455 -0.000002653 27 1 0.000000589 -0.000002112 0.000004054 28 1 0.000018187 0.000014710 -0.000005918 29 6 -0.000020543 -0.000039376 -0.000025111 30 1 0.000066281 0.000024567 -0.000022043 31 1 0.000011795 -0.000017491 0.000037683 32 1 -0.000020576 0.000025389 0.000012035 33 1 -0.000231060 -0.000579875 -0.000024511 34 1 -0.000584930 -0.000968853 0.000379371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791844 RMS 0.000737273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439892 RMS 0.000435237 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 48 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00082 0.00135 0.00254 0.00283 Eigenvalues --- 0.00630 0.01102 0.01205 0.01991 0.02018 Eigenvalues --- 0.02097 0.02135 0.02163 0.02384 0.02467 Eigenvalues --- 0.02510 0.02646 0.02704 0.02757 0.02959 Eigenvalues --- 0.03284 0.03540 0.03785 0.04306 0.04320 Eigenvalues --- 0.04868 0.05110 0.05295 0.05349 0.05439 Eigenvalues --- 0.07015 0.07135 0.08176 0.09102 0.11567 Eigenvalues --- 0.11971 0.12172 0.12415 0.12782 0.12902 Eigenvalues --- 0.13690 0.14017 0.14171 0.14225 0.14696 Eigenvalues --- 0.14819 0.15108 0.15648 0.15826 0.15980 Eigenvalues --- 0.16024 0.16097 0.16139 0.16582 0.16791 Eigenvalues --- 0.17109 0.18104 0.18808 0.19243 0.19528 Eigenvalues --- 0.19862 0.21585 0.21914 0.22075 0.23321 Eigenvalues --- 0.28134 0.32012 0.32027 0.33404 0.33613 Eigenvalues --- 0.33750 0.33799 0.33929 0.33945 0.33982 Eigenvalues --- 0.34027 0.34095 0.34214 0.34364 0.34412 Eigenvalues --- 0.34661 0.34987 0.35118 0.35131 0.35142 Eigenvalues --- 0.35171 0.35204 0.35643 0.36827 0.41449 Eigenvalues --- 0.41556 0.45553 0.45843 0.46799 0.59957 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.29305233D-04 EMin= 6.37554360D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03945919 RMS(Int)= 0.00045241 Iteration 2 RMS(Cart)= 0.00074208 RMS(Int)= 0.00005453 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00005453 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52623 -0.00013 0.00000 -0.00034 -0.00034 2.52589 R2 2.84094 -0.00002 0.00000 0.00005 0.00005 2.84098 R3 2.05948 -0.00028 0.00000 -0.00058 -0.00058 2.05891 R4 2.86101 0.00040 0.00000 0.00009 0.00009 2.86110 R5 2.06979 0.00010 0.00000 0.00043 0.00043 2.07022 R6 2.08689 0.00004 0.00000 0.00057 0.00057 2.08746 R7 2.92865 -0.00162 0.00000 -0.00084 -0.00084 2.92781 R8 3.62975 0.00104 0.00000 0.00022 0.00022 3.62996 R9 2.07508 0.00009 0.00000 0.00014 0.00014 2.07522 R10 2.07053 -0.00005 0.00000 -0.00040 -0.00040 2.07013 R11 2.07148 -0.00014 0.00000 0.00024 0.00024 2.07172 R12 3.58268 0.00007 0.00000 -0.00087 -0.00087 3.58181 R13 3.58270 0.00030 0.00000 0.00125 0.00125 3.58394 R14 3.58820 0.00001 0.00000 0.00003 0.00003 3.58823 R15 2.07229 0.00003 0.00000 -0.00009 -0.00009 2.07221 R16 2.07006 0.00004 0.00000 -0.00008 -0.00008 2.06998 R17 2.07166 -0.00001 0.00000 0.00001 0.00001 2.07167 R18 2.07207 0.00000 0.00000 0.00009 0.00009 2.07215 R19 2.07218 0.00004 0.00000 0.00007 0.00007 2.07225 R20 2.06896 -0.00033 0.00000 -0.00015 -0.00015 2.06881 R21 2.66178 0.00002 0.00000 -0.00002 -0.00002 2.66177 R22 2.65804 -0.00001 0.00000 -0.00003 -0.00003 2.65801 R23 2.63654 0.00000 0.00000 0.00005 0.00005 2.63659 R24 2.05757 0.00001 0.00000 0.00000 0.00000 2.05757 R25 2.63886 -0.00001 0.00000 -0.00003 -0.00003 2.63882 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63638 0.00000 0.00000 0.00001 0.00001 2.63639 R28 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05430 R29 2.63977 -0.00001 0.00000 -0.00002 -0.00002 2.63974 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05505 -0.00001 0.00000 0.00000 0.00000 2.05505 R32 2.07647 -0.00007 0.00000 -0.00019 -0.00019 2.07628 R33 2.07640 -0.00004 0.00000 -0.00012 -0.00012 2.07627 R34 2.07016 -0.00003 0.00000 -0.00006 -0.00006 2.07010 A1 2.17542 -0.00014 0.00000 -0.00071 -0.00071 2.17471 A2 2.09327 0.00020 0.00000 0.00102 0.00102 2.09428 A3 2.01450 -0.00006 0.00000 -0.00031 -0.00031 2.01419 A4 2.25560 0.00097 0.00000 0.00457 0.00445 2.26005 A5 2.04078 -0.00059 0.00000 -0.00136 -0.00148 2.03930 A6 1.98678 -0.00037 0.00000 -0.00302 -0.00314 1.98364 A7 1.85795 0.00006 0.00000 0.00054 -0.00005 1.85790 A8 1.92264 -0.00119 0.00000 -0.01202 -0.01207 1.91057 A9 2.05853 0.00142 0.00000 0.01140 0.01131 2.06983 A10 1.88548 -0.00154 0.00000 -0.02808 -0.02812 1.85736 A11 1.77517 0.00111 0.00000 0.02881 0.02873 1.80390 A12 1.94877 0.00004 0.00000 -0.00155 -0.00143 1.94733 A13 1.93727 0.00027 0.00000 -0.00038 -0.00038 1.93689 A14 1.94751 0.00011 0.00000 0.00106 0.00106 1.94856 A15 1.93855 -0.00060 0.00000 0.00003 0.00003 1.93858 A16 1.87908 -0.00010 0.00000 0.00016 0.00016 1.87924 A17 1.87057 0.00015 0.00000 -0.00034 -0.00034 1.87023 A18 1.88782 0.00019 0.00000 -0.00057 -0.00057 1.88725 A19 1.95846 -0.00001 0.00000 -0.00297 -0.00297 1.95549 A20 1.93537 0.00038 0.00000 0.00304 0.00305 1.93841 A21 1.85999 -0.00018 0.00000 0.00065 0.00066 1.86064 A22 1.92482 -0.00004 0.00000 0.00182 0.00182 1.92664 A23 1.90029 0.00016 0.00000 0.00202 0.00202 1.90232 A24 1.88190 -0.00032 0.00000 -0.00474 -0.00474 1.87717 A25 1.93675 0.00019 0.00000 0.00174 0.00174 1.93849 A26 1.94515 -0.00015 0.00000 -0.00181 -0.00181 1.94335 A27 1.95331 -0.00005 0.00000 -0.00096 -0.00096 1.95235 A28 1.87677 0.00000 0.00000 0.00091 0.00091 1.87768 A29 1.87814 -0.00005 0.00000 0.00021 0.00021 1.87836 A30 1.87001 0.00005 0.00000 -0.00002 -0.00002 1.86998 A31 1.92845 -0.00015 0.00000 -0.00202 -0.00202 1.92643 A32 1.94269 0.00003 0.00000 -0.00126 -0.00126 1.94143 A33 1.95688 0.00041 0.00000 0.00493 0.00493 1.96181 A34 1.87436 -0.00003 0.00000 -0.00070 -0.00070 1.87366 A35 1.88581 -0.00012 0.00000 -0.00098 -0.00098 1.88483 A36 1.87235 -0.00016 0.00000 -0.00014 -0.00014 1.87221 A37 2.10339 0.00008 0.00000 -0.00007 -0.00007 2.10332 A38 2.13474 -0.00007 0.00000 0.00008 0.00008 2.13482 A39 2.04505 -0.00002 0.00000 -0.00001 -0.00001 2.04504 A40 2.12323 0.00001 0.00000 -0.00001 -0.00001 2.12322 A41 2.09177 0.00001 0.00000 0.00014 0.00014 2.09192 A42 2.06817 -0.00003 0.00000 -0.00013 -0.00013 2.06804 A43 2.09387 -0.00001 0.00000 0.00002 0.00002 2.09389 A44 2.09372 0.00001 0.00000 -0.00004 -0.00004 2.09368 A45 2.09559 0.00000 0.00000 0.00002 0.00002 2.09562 A46 2.08713 0.00000 0.00000 -0.00003 -0.00003 2.08711 A47 2.09769 0.00000 0.00000 0.00001 0.00001 2.09770 A48 2.09836 0.00000 0.00000 0.00002 0.00002 2.09838 A49 2.09505 0.00001 0.00000 0.00001 0.00001 2.09506 A50 2.09564 0.00000 0.00000 0.00002 0.00002 2.09566 A51 2.09249 0.00000 0.00000 -0.00003 -0.00003 2.09246 A52 2.12204 0.00001 0.00000 0.00002 0.00002 2.12205 A53 2.09041 -0.00002 0.00000 -0.00003 -0.00003 2.09037 A54 2.07074 0.00001 0.00000 0.00002 0.00002 2.07076 A55 1.94384 0.00001 0.00000 0.00017 0.00017 1.94401 A56 1.94440 -0.00003 0.00000 -0.00031 -0.00031 1.94409 A57 1.94489 0.00002 0.00000 0.00018 0.00018 1.94507 A58 1.85921 0.00001 0.00000 0.00007 0.00007 1.85928 A59 1.88399 -0.00001 0.00000 0.00013 0.00013 1.88412 A60 1.88385 0.00001 0.00000 -0.00024 -0.00024 1.88361 D1 -3.13682 0.00041 0.00000 0.01057 0.01058 -3.12624 D2 0.01323 -0.00071 0.00000 -0.02065 -0.02065 -0.00743 D3 0.00164 0.00021 0.00000 0.00984 0.00985 0.01149 D4 -3.13150 -0.00091 0.00000 -0.02138 -0.02138 3.13031 D5 2.10196 -0.00010 0.00000 0.00084 0.00084 2.10280 D6 -2.10808 -0.00010 0.00000 0.00084 0.00084 -2.10724 D7 -0.00296 -0.00010 0.00000 0.00044 0.00044 -0.00252 D8 -1.03663 0.00010 0.00000 0.00154 0.00154 -1.03509 D9 1.03652 0.00009 0.00000 0.00153 0.00153 1.03805 D10 -3.14155 0.00009 0.00000 0.00114 0.00114 -3.14041 D11 -2.18167 -0.00244 0.00000 0.00000 0.00001 -2.18166 D12 2.06149 -0.00004 0.00000 0.03916 0.03915 2.10063 D13 -0.20348 -0.00022 0.00000 0.04292 0.04294 -0.16055 D14 0.95169 -0.00135 0.00000 0.03044 0.03044 0.98212 D15 -1.08835 0.00105 0.00000 0.06960 0.06957 -1.01877 D16 2.92987 0.00087 0.00000 0.07335 0.07336 3.00323 D17 0.92856 -0.00086 0.00000 -0.01151 -0.01143 0.91713 D18 3.02452 -0.00073 0.00000 -0.01086 -0.01079 3.01373 D19 -1.15071 -0.00083 0.00000 -0.01085 -0.01077 -1.16148 D20 -1.09425 0.00058 0.00000 0.01023 0.01014 -1.08412 D21 1.00171 0.00071 0.00000 0.01088 0.01078 1.01249 D22 3.10966 0.00061 0.00000 0.01090 0.01080 3.12046 D23 -3.03213 0.00009 0.00000 -0.00772 -0.00770 -3.03983 D24 -0.93617 0.00022 0.00000 -0.00707 -0.00705 -0.94322 D25 1.17178 0.00012 0.00000 -0.00706 -0.00703 1.16475 D26 1.23884 -0.00082 0.00000 -0.04313 -0.04322 1.19562 D27 -0.92229 -0.00103 0.00000 -0.04560 -0.04569 -0.96797 D28 -2.96589 -0.00074 0.00000 -0.04193 -0.04202 -3.00791 D29 -3.02088 0.00072 0.00000 -0.01700 -0.01690 -3.03778 D30 1.10118 0.00050 0.00000 -0.01947 -0.01937 1.08181 D31 -0.94242 0.00079 0.00000 -0.01580 -0.01570 -0.95813 D32 -1.01399 -0.00045 0.00000 -0.03461 -0.03461 -1.04861 D33 3.10807 -0.00066 0.00000 -0.03708 -0.03708 3.07099 D34 1.06447 -0.00037 0.00000 -0.03341 -0.03342 1.03105 D35 3.06171 -0.00018 0.00000 0.00785 0.00785 3.06956 D36 -1.13038 -0.00014 0.00000 0.00896 0.00896 -1.12141 D37 0.96338 -0.00021 0.00000 0.00703 0.00703 0.97041 D38 -1.05448 0.00027 0.00000 0.01101 0.01101 -1.04347 D39 1.03662 0.00031 0.00000 0.01213 0.01212 1.04875 D40 3.13038 0.00024 0.00000 0.01019 0.01019 3.14057 D41 1.00707 -0.00005 0.00000 0.00753 0.00753 1.01460 D42 3.09817 -0.00001 0.00000 0.00864 0.00864 3.10682 D43 -1.09126 -0.00008 0.00000 0.00671 0.00671 -1.08455 D44 -3.07081 0.00022 0.00000 0.00961 0.00961 -3.06120 D45 -0.98988 0.00010 0.00000 0.00660 0.00660 -0.98327 D46 1.10761 0.00020 0.00000 0.00893 0.00893 1.11654 D47 1.03213 -0.00001 0.00000 0.00993 0.00993 1.04206 D48 3.11306 -0.00012 0.00000 0.00692 0.00692 3.11998 D49 -1.07264 -0.00002 0.00000 0.00925 0.00925 -1.06339 D50 -1.04069 0.00001 0.00000 0.00929 0.00929 -1.03140 D51 1.04024 -0.00010 0.00000 0.00628 0.00628 1.04652 D52 3.13773 0.00000 0.00000 0.00861 0.00861 -3.13684 D53 1.21091 0.00006 0.00000 -0.00678 -0.00678 1.20413 D54 -1.92764 0.00006 0.00000 -0.00827 -0.00827 -1.93591 D55 -2.95630 0.00003 0.00000 -0.00882 -0.00882 -2.96512 D56 0.18834 0.00003 0.00000 -0.01032 -0.01031 0.17802 D57 -0.86788 -0.00011 0.00000 -0.00823 -0.00824 -0.87612 D58 2.27676 -0.00011 0.00000 -0.00973 -0.00973 2.26703 D59 -3.13681 0.00000 0.00000 -0.00132 -0.00132 -3.13813 D60 0.00895 0.00000 0.00000 -0.00139 -0.00139 0.00757 D61 0.00189 0.00000 0.00000 0.00009 0.00009 0.00199 D62 -3.13553 0.00000 0.00000 0.00003 0.00003 -3.13550 D63 3.13763 0.00000 0.00000 0.00166 0.00166 3.13929 D64 -0.00645 0.00000 0.00000 0.00166 0.00166 -0.00479 D65 -0.00101 0.00000 0.00000 0.00021 0.00021 -0.00080 D66 3.13809 0.00000 0.00000 0.00021 0.00021 3.13830 D67 -0.00153 0.00000 0.00000 -0.00028 -0.00028 -0.00180 D68 -3.14055 0.00000 0.00000 -0.00028 -0.00028 -3.14083 D69 3.13595 0.00000 0.00000 -0.00022 -0.00022 3.13573 D70 -0.00307 0.00000 0.00000 -0.00022 -0.00022 -0.00330 D71 0.00021 0.00000 0.00000 0.00015 0.00015 0.00037 D72 -3.13995 0.00000 0.00000 0.00016 0.00016 -3.13979 D73 3.13924 0.00000 0.00000 0.00016 0.00016 3.13939 D74 -0.00093 0.00000 0.00000 0.00016 0.00016 -0.00076 D75 0.00065 0.00000 0.00000 0.00015 0.00015 0.00079 D76 -3.13980 0.00000 0.00000 0.00004 0.00004 -3.13976 D77 3.14081 0.00000 0.00000 0.00014 0.00014 3.14095 D78 0.00036 0.00000 0.00000 0.00004 0.00004 0.00039 D79 -0.00023 0.00000 0.00000 -0.00033 -0.00033 -0.00057 D80 -3.13936 0.00000 0.00000 -0.00033 -0.00033 -3.13970 D81 3.14022 0.00000 0.00000 -0.00023 -0.00023 3.13999 D82 0.00109 0.00000 0.00000 -0.00023 -0.00023 0.00086 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.155360 0.001800 NO RMS Displacement 0.039540 0.001200 NO Predicted change in Energy=-2.212569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570632 0.489184 0.576496 2 6 0 0.622726 -0.066455 0.808396 3 6 0 1.556054 0.113639 1.986848 4 1 0 2.530248 0.425149 1.569569 5 6 0 1.791213 -1.255324 2.673193 6 1 0 2.115912 -2.009858 1.944359 7 1 0 2.560633 -1.190842 3.450287 8 1 0 0.869666 -1.627898 3.135605 9 14 0 1.162654 1.488460 3.269397 10 6 0 -0.396152 1.098431 4.274679 11 1 0 -0.564920 1.855423 5.049878 12 1 0 -1.286254 1.073943 3.636722 13 1 0 -0.328020 0.123744 4.771840 14 6 0 0.999657 3.179879 2.427135 15 1 0 0.856687 3.967417 3.176625 16 1 0 1.903731 3.429404 1.858904 17 1 0 0.156430 3.219344 1.730054 18 6 0 2.650852 1.575393 4.445489 19 6 0 3.893924 2.057720 3.991470 20 6 0 5.003911 2.128059 4.833862 21 6 0 4.897459 1.716236 6.163907 22 6 0 3.677514 1.235756 6.640594 23 6 0 2.572038 1.167712 5.789361 24 1 0 1.631703 0.791196 6.185128 25 1 0 3.585226 0.914565 7.675297 26 1 0 5.759595 1.771082 6.823817 27 1 0 5.950360 2.505773 4.454562 28 1 0 4.002509 2.390342 2.960403 29 6 0 -1.419331 0.215012 -0.633753 30 1 0 -2.398613 -0.195605 -0.351637 31 1 0 -1.617716 1.134963 -1.200773 32 1 0 -0.935449 -0.499302 -1.308751 33 1 0 -0.992567 1.192531 1.293672 34 1 0 0.992824 -0.774443 0.058777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336643 0.000000 3 C 2.579326 1.514029 0.000000 4 H 3.256648 2.111801 1.104634 0.000000 5 C 3.608013 2.501248 1.549331 2.141997 0.000000 6 H 3.915838 2.701266 2.196471 2.498280 1.098158 7 H 4.570119 3.464004 2.202840 2.479809 1.095464 8 H 3.620157 2.813359 2.196297 3.070017 1.096305 9 Si 3.354780 2.960711 1.920893 2.427006 2.877307 10 C 3.752090 3.796075 3.164663 4.041626 3.590192 11 H 4.677370 4.805652 4.112723 4.872197 4.569107 12 H 3.196724 3.597796 3.423884 4.388592 3.978023 13 H 4.218213 4.080317 3.362442 4.302916 3.285924 14 C 3.623605 3.647064 3.147262 3.265986 4.511998 15 H 4.571216 4.683521 4.093445 4.234513 5.329522 16 H 4.051165 3.868536 3.336397 3.082496 4.756301 17 H 3.051735 3.444323 3.416181 3.669917 4.856406 18 C 5.150429 4.476316 3.062715 3.099762 3.448619 19 C 5.835633 5.034364 3.641922 3.223430 4.139506 20 C 7.203236 6.341534 4.904192 4.435597 5.141712 21 C 7.913586 7.080455 5.584007 5.327151 5.537511 22 C 7.441599 6.711335 5.236133 5.261996 5.050137 23 C 6.124601 5.489353 4.074604 4.284832 4.023841 24 H 6.033096 5.537405 4.253277 4.716436 4.067847 25 H 8.236813 7.542755 6.092412 6.215499 5.740031 26 H 8.985770 8.120915 6.619150 6.312475 6.491138 27 H 7.850438 6.949430 5.578696 4.934506 5.883675 28 H 5.496456 4.699991 3.480852 2.822048 4.273546 29 C 1.503384 2.515753 3.966200 4.527468 4.837910 30 H 2.161454 3.238957 4.604729 5.326354 5.275153 31 H 2.161504 3.240331 4.612683 5.038277 5.686992 32 H 2.159711 2.664127 4.176632 4.598955 4.884888 33 H 1.089526 2.104688 2.853063 3.615968 3.955313 34 H 2.075857 1.095512 2.196218 2.466817 2.775579 6 7 8 9 10 6 H 0.000000 7 H 1.770984 0.000000 8 H 1.765812 1.774658 0.000000 9 Si 3.860396 3.027495 3.132959 0.000000 10 C 4.626264 3.829225 3.214445 1.895413 0.000000 11 H 5.636622 4.648387 4.225637 2.507845 1.096564 12 H 4.893736 4.467946 3.492714 2.510757 1.095386 13 H 4.303454 3.437871 2.679546 2.518312 1.096278 14 C 5.330335 4.752545 4.861435 1.896542 3.113540 15 H 6.231529 5.439298 5.595481 2.499490 3.317591 16 H 5.444070 4.930587 5.317477 2.511165 4.069259 17 H 5.588386 5.309344 5.097062 2.525475 3.358383 18 C 4.404071 2.941194 3.892235 1.898811 3.088835 19 C 4.888474 3.552984 4.843802 2.881889 4.405133 20 C 5.814820 4.347297 5.838088 4.196653 5.525712 21 C 6.278963 4.612547 6.047889 4.730628 5.654484 22 C 5.918381 4.160992 5.326300 4.213472 4.712872 23 C 5.008897 3.321773 4.213778 2.905074 3.333048 24 H 5.105339 3.502962 3.966397 3.034415 2.802928 25 H 6.599605 4.830449 5.869173 5.060649 5.239216 26 H 7.168057 5.512445 7.004811 5.817701 6.696550 27 H 6.433898 5.115054 6.681342 5.036037 6.503167 28 H 4.894216 3.891512 5.098201 2.995603 4.769127 29 C 4.908631 5.873323 4.779529 4.850041 5.091172 30 H 5.379968 6.327657 4.989386 5.350756 5.204534 31 H 5.807042 6.670857 5.711799 5.276157 5.610180 32 H 4.709066 5.945524 4.927928 5.414118 5.832519 33 H 4.510137 4.791314 3.849085 2.938714 3.041541 34 H 2.518531 3.759488 3.195375 3.931622 4.817752 11 12 13 14 15 11 H 0.000000 12 H 1.768627 0.000000 13 H 1.769785 1.763401 0.000000 14 C 3.328794 3.335185 4.074350 0.000000 15 H 3.160785 3.629887 4.326900 1.096536 0.000000 16 H 4.330586 4.345669 4.938957 1.096585 1.766961 17 H 3.660855 3.212393 4.366909 1.094765 1.772721 18 C 3.284036 4.050476 3.329785 3.061792 3.248204 19 C 4.587204 5.284686 4.708933 3.476085 3.679094 20 C 5.579684 6.489259 5.696544 4.788811 4.830026 21 C 5.576560 6.710999 5.637332 5.594514 5.506316 22 C 4.573031 5.804172 4.557753 5.357590 5.236232 23 C 3.295494 4.419169 3.245851 4.222056 4.196089 24 H 2.691937 3.884429 2.506669 4.497533 4.442986 25 H 5.000175 6.329835 4.936492 6.273757 6.083000 26 H 6.569130 7.764506 6.631997 6.631179 6.493413 27 H 6.574666 7.422101 6.722558 5.392063 5.451150 28 H 5.051084 5.491932 5.212701 3.150375 3.525637 29 C 5.977009 4.358031 5.515409 4.900100 5.812037 30 H 6.061808 4.330832 5.535283 5.537482 6.354240 31 H 6.379504 4.849221 6.193382 4.918744 5.771228 32 H 6.790743 5.201526 6.142536 5.589084 6.578900 33 H 3.838150 2.364361 3.698863 3.033685 3.829522 34 H 5.852678 4.627355 4.976377 4.609319 5.676684 16 17 18 19 20 16 H 0.000000 17 H 1.764593 0.000000 18 C 3.268940 4.037116 0.000000 19 C 3.223387 4.520203 1.408546 0.000000 20 C 4.489431 5.858549 2.448093 1.395222 0.000000 21 C 5.516377 6.663013 2.831968 2.417267 1.396406 22 C 5.551843 6.359721 2.447013 2.782142 2.412429 23 C 4.583707 5.149983 1.406558 2.402479 2.783747 24 H 5.074481 5.283940 2.163325 3.396154 3.871035 25 H 6.556087 7.239791 3.426574 3.869455 3.399851 26 H 6.501391 7.709691 3.919059 3.403686 2.158335 27 H 4.895482 6.442186 3.428184 2.155026 1.087337 28 H 2.588014 4.122296 2.167164 1.088819 2.140432 29 C 5.252465 4.134806 6.649491 7.281411 8.649428 30 H 6.044613 4.745900 7.186512 7.970952 9.331998 31 H 5.198718 4.010235 7.091891 7.628174 9.013823 32 H 5.790484 4.924923 7.090641 7.612723 8.939280 33 H 3.702922 2.370357 4.832705 5.648404 7.026088 34 H 4.662889 4.409428 5.245381 5.648327 6.878573 21 22 23 24 25 21 C 0.000000 22 C 1.395119 0.000000 23 C 2.418419 1.396891 0.000000 24 H 3.394306 2.142527 1.087486 0.000000 25 H 2.156138 1.087332 2.155781 2.460097 0.000000 26 H 1.087091 2.157593 3.405096 4.290407 2.487272 27 H 2.157274 3.399633 3.871066 4.958370 4.301039 28 H 3.393788 3.870723 3.397657 4.310086 4.958051 29 C 9.400197 8.940686 7.622011 7.492526 9.724983 30 H 9.966952 9.373335 8.017347 7.742514 10.073256 31 H 9.850071 9.462381 8.149667 8.076412 10.290957 32 H 9.735094 9.353178 8.091019 8.025826 10.156212 33 H 7.660671 7.099373 5.737442 5.565448 7.858664 34 H 7.663046 7.387067 6.253436 6.355436 8.220990 26 27 28 29 30 26 H 0.000000 27 H 2.487876 0.000000 28 H 4.289149 2.457634 0.000000 29 C 10.467745 9.243965 6.859035 0.000000 30 H 11.041348 10.005117 7.657094 1.098722 0.000000 31 H 10.918947 9.546608 7.104807 1.098716 1.761035 32 H 10.775756 9.468930 7.138567 1.095450 1.774584 33 H 8.746938 7.740806 5.400326 2.202870 2.571173 34 H 8.658381 7.393234 5.243424 2.697613 3.464872 31 32 33 34 31 H 0.000000 32 H 1.774253 0.000000 33 H 2.572232 3.104540 0.000000 34 H 3.470910 2.379931 3.055442 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739099 0.3031972 0.2992940 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9319669932 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001501 0.012431 -0.004215 Rot= 1.000000 -0.000548 0.000323 0.000225 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938256394 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278123 -0.000540868 0.000349716 2 6 0.000591409 0.000664606 -0.000633162 3 6 -0.000421367 0.000508520 0.000201146 4 1 0.000190192 -0.000694062 -0.000050157 5 6 0.000060903 0.000002489 0.000030035 6 1 0.000002657 0.000014712 -0.000003136 7 1 -0.000013713 -0.000005348 -0.000001002 8 1 -0.000011057 0.000002724 0.000006613 9 14 -0.000013425 0.000014894 0.000030019 10 6 -0.000013976 0.000000072 -0.000016240 11 1 -0.000002952 0.000003749 -0.000005900 12 1 0.000008524 -0.000017664 -0.000013592 13 1 0.000002900 -0.000001907 0.000000369 14 6 -0.000003261 0.000013222 0.000013173 15 1 0.000002733 -0.000003350 0.000004777 16 1 -0.000003030 -0.000002317 -0.000000037 17 1 -0.000031588 -0.000052370 -0.000009325 18 6 -0.000007958 -0.000010776 0.000011099 19 6 0.000025208 0.000007123 0.000008826 20 6 -0.000005529 -0.000003169 -0.000012742 21 6 -0.000007037 -0.000001737 0.000005210 22 6 0.000000432 -0.000004325 -0.000001341 23 6 -0.000013484 0.000001370 0.000003385 24 1 -0.000000217 -0.000003878 -0.000002426 25 1 0.000002602 -0.000006292 0.000000576 26 1 -0.000000838 -0.000003892 0.000001205 27 1 -0.000000140 0.000001298 0.000005308 28 1 -0.000004147 -0.000000132 -0.000001936 29 6 -0.000001059 0.000017065 0.000001345 30 1 -0.000005951 0.000001648 -0.000002737 31 1 0.000001302 0.000003370 0.000001885 32 1 -0.000000941 -0.000000381 0.000001592 33 1 -0.000016431 0.000082887 0.000075719 34 1 -0.000032640 0.000012719 0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694062 RMS 0.000162987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507534 RMS 0.000073627 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 48 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-04 DEPred=-2.21D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.1794D+00 5.2546D-01 Trust test= 9.62D-01 RLast= 1.75D-01 DXMaxT set to 7.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00082 0.00135 0.00254 0.00283 Eigenvalues --- 0.00644 0.01095 0.01205 0.01988 0.02018 Eigenvalues --- 0.02097 0.02135 0.02163 0.02384 0.02464 Eigenvalues --- 0.02510 0.02645 0.02698 0.02754 0.02959 Eigenvalues --- 0.03288 0.03539 0.03813 0.04302 0.04318 Eigenvalues --- 0.04867 0.05115 0.05289 0.05347 0.05443 Eigenvalues --- 0.07016 0.07134 0.08177 0.09105 0.11575 Eigenvalues --- 0.11974 0.12165 0.12418 0.12786 0.12894 Eigenvalues --- 0.13701 0.14017 0.14174 0.14236 0.14690 Eigenvalues --- 0.14823 0.15106 0.15649 0.15831 0.15978 Eigenvalues --- 0.16024 0.16098 0.16135 0.16567 0.16786 Eigenvalues --- 0.17094 0.18113 0.18806 0.19255 0.19533 Eigenvalues --- 0.19865 0.21830 0.21960 0.22079 0.23324 Eigenvalues --- 0.28223 0.32013 0.32038 0.33407 0.33614 Eigenvalues --- 0.33750 0.33799 0.33930 0.33945 0.33982 Eigenvalues --- 0.34027 0.34095 0.34215 0.34368 0.34414 Eigenvalues --- 0.34663 0.34989 0.35118 0.35132 0.35142 Eigenvalues --- 0.35171 0.35206 0.35650 0.36888 0.41449 Eigenvalues --- 0.41556 0.45553 0.45843 0.46799 0.59956 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.27762190D-06 EMin= 6.36831674D-04 Quartic linear search produced a step of -0.00875. Iteration 1 RMS(Cart)= 0.00465835 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52589 0.00001 0.00000 0.00006 0.00006 2.52595 R2 2.84098 0.00000 0.00000 -0.00002 -0.00002 2.84096 R3 2.05891 0.00011 0.00001 0.00016 0.00016 2.05907 R4 2.86110 -0.00003 0.00000 0.00010 0.00010 2.86120 R5 2.07022 -0.00002 0.00000 -0.00009 -0.00010 2.07012 R6 2.08746 -0.00001 0.00000 -0.00007 -0.00007 2.08738 R7 2.92781 0.00001 0.00001 0.00006 0.00007 2.92788 R8 3.62996 -0.00002 0.00000 0.00018 0.00017 3.63014 R9 2.07522 -0.00001 0.00000 -0.00002 -0.00002 2.07520 R10 2.07013 -0.00001 0.00000 -0.00001 -0.00001 2.07012 R11 2.07172 0.00001 0.00000 0.00003 0.00003 2.07174 R12 3.58181 -0.00001 0.00001 0.00002 0.00002 3.58183 R13 3.58394 -0.00004 -0.00001 -0.00004 -0.00005 3.58390 R14 3.58823 0.00000 0.00000 -0.00010 -0.00010 3.58814 R15 2.07221 0.00000 0.00000 0.00000 0.00000 2.07220 R16 2.06998 0.00000 0.00000 -0.00003 -0.00003 2.06995 R17 2.07167 0.00000 0.00000 -0.00001 -0.00001 2.07166 R18 2.07215 0.00000 0.00000 -0.00002 -0.00002 2.07213 R19 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R20 2.06881 0.00003 0.00000 0.00002 0.00003 2.06883 R21 2.66177 0.00001 0.00000 0.00005 0.00005 2.66182 R22 2.65801 0.00000 0.00000 -0.00004 -0.00004 2.65797 R23 2.63659 -0.00001 0.00000 -0.00004 -0.00004 2.63654 R24 2.05757 0.00000 0.00000 0.00003 0.00003 2.05760 R25 2.63882 0.00001 0.00000 0.00003 0.00003 2.63886 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63639 0.00000 0.00000 -0.00002 -0.00002 2.63637 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63974 0.00000 0.00000 0.00002 0.00002 2.63976 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05505 0.00000 0.00000 -0.00003 -0.00003 2.05502 R32 2.07628 0.00001 0.00000 0.00000 0.00000 2.07629 R33 2.07627 0.00000 0.00000 0.00000 0.00000 2.07628 R34 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 A1 2.17471 0.00004 0.00001 0.00014 0.00014 2.17485 A2 2.09428 -0.00004 -0.00001 -0.00010 -0.00011 2.09418 A3 2.01419 0.00000 0.00000 -0.00004 -0.00004 2.01415 A4 2.26005 -0.00029 -0.00004 -0.00092 -0.00096 2.25909 A5 2.03930 0.00011 0.00001 0.00022 0.00023 2.03953 A6 1.98364 0.00017 0.00003 0.00068 0.00071 1.98435 A7 1.85790 0.00002 0.00000 0.00026 0.00027 1.85817 A8 1.91057 0.00010 0.00011 0.00042 0.00052 1.91109 A9 2.06983 -0.00015 -0.00010 -0.00081 -0.00091 2.06892 A10 1.85736 -0.00025 0.00025 -0.00074 -0.00049 1.85687 A11 1.80390 0.00026 -0.00025 0.00157 0.00132 1.80523 A12 1.94733 0.00002 0.00001 -0.00062 -0.00061 1.94673 A13 1.93689 -0.00001 0.00000 0.00003 0.00003 1.93692 A14 1.94856 0.00001 -0.00001 -0.00007 -0.00008 1.94849 A15 1.93858 -0.00001 0.00000 0.00002 0.00002 1.93860 A16 1.87924 0.00000 0.00000 0.00002 0.00002 1.87926 A17 1.87023 0.00001 0.00000 0.00010 0.00010 1.87033 A18 1.88725 -0.00001 0.00000 -0.00010 -0.00009 1.88716 A19 1.95549 -0.00001 0.00003 -0.00073 -0.00071 1.95478 A20 1.93841 -0.00004 -0.00003 0.00002 0.00000 1.93841 A21 1.86064 0.00003 -0.00001 0.00049 0.00048 1.86112 A22 1.92664 0.00000 -0.00002 -0.00020 -0.00021 1.92643 A23 1.90232 -0.00001 -0.00002 0.00029 0.00027 1.90259 A24 1.87717 0.00003 0.00004 0.00020 0.00024 1.87740 A25 1.93849 0.00000 -0.00002 0.00014 0.00013 1.93861 A26 1.94335 -0.00002 0.00002 -0.00025 -0.00024 1.94311 A27 1.95235 0.00000 0.00001 -0.00004 -0.00003 1.95232 A28 1.87768 0.00001 -0.00001 0.00013 0.00012 1.87781 A29 1.87836 0.00000 0.00000 0.00006 0.00006 1.87841 A30 1.86998 0.00000 0.00000 -0.00003 -0.00003 1.86996 A31 1.92643 0.00001 0.00002 0.00017 0.00019 1.92662 A32 1.94143 0.00001 0.00001 0.00002 0.00003 1.94146 A33 1.96181 -0.00008 -0.00004 -0.00051 -0.00056 1.96125 A34 1.87366 0.00000 0.00001 0.00011 0.00011 1.87377 A35 1.88483 0.00003 0.00001 0.00016 0.00017 1.88500 A36 1.87221 0.00003 0.00000 0.00008 0.00008 1.87228 A37 2.10332 0.00001 0.00000 -0.00016 -0.00016 2.10316 A38 2.13482 -0.00002 0.00000 0.00012 0.00011 2.13494 A39 2.04504 0.00001 0.00000 0.00005 0.00005 2.04509 A40 2.12322 0.00000 0.00000 -0.00002 -0.00002 2.12320 A41 2.09192 0.00000 0.00000 -0.00002 -0.00002 2.09190 A42 2.06804 0.00001 0.00000 0.00005 0.00005 2.06809 A43 2.09389 0.00000 0.00000 -0.00002 -0.00002 2.09387 A44 2.09368 0.00000 0.00000 0.00004 0.00004 2.09372 A45 2.09562 0.00000 0.00000 -0.00002 -0.00002 2.09560 A46 2.08711 0.00001 0.00000 0.00003 0.00003 2.08714 A47 2.09770 0.00000 0.00000 -0.00002 -0.00002 2.09767 A48 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09837 A49 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09566 0.00000 0.00000 -0.00002 -0.00002 2.09564 A51 2.09246 0.00000 0.00000 0.00002 0.00002 2.09248 A52 2.12205 0.00000 0.00000 -0.00004 -0.00004 2.12201 A53 2.09037 0.00000 0.00000 -0.00001 -0.00001 2.09036 A54 2.07076 0.00000 0.00000 0.00005 0.00005 2.07081 A55 1.94401 0.00000 0.00000 0.00001 0.00000 1.94402 A56 1.94409 0.00000 0.00000 0.00001 0.00001 1.94410 A57 1.94507 0.00000 0.00000 0.00000 0.00000 1.94506 A58 1.85928 0.00000 0.00000 0.00001 0.00001 1.85929 A59 1.88412 0.00000 0.00000 -0.00003 -0.00003 1.88409 A60 1.88361 0.00000 0.00000 0.00001 0.00002 1.88363 D1 -3.12624 0.00014 -0.00009 0.00056 0.00047 -3.12577 D2 -0.00743 -0.00013 0.00018 -0.00069 -0.00051 -0.00794 D3 0.01149 0.00015 -0.00009 0.00107 0.00099 0.01248 D4 3.13031 -0.00012 0.00019 -0.00018 0.00001 3.13032 D5 2.10280 0.00001 -0.00001 0.00123 0.00123 2.10403 D6 -2.10724 0.00001 -0.00001 0.00126 0.00125 -2.10599 D7 -0.00252 0.00001 0.00000 0.00127 0.00127 -0.00125 D8 -1.03509 0.00000 -0.00001 0.00074 0.00073 -1.03436 D9 1.03805 0.00000 -0.00001 0.00077 0.00075 1.03880 D10 -3.14041 0.00000 -0.00001 0.00078 0.00077 -3.13964 D11 -2.18166 -0.00051 0.00000 0.00000 0.00000 -2.18166 D12 2.10063 -0.00027 -0.00034 0.00052 0.00018 2.10081 D13 -0.16055 -0.00025 -0.00038 0.00174 0.00136 -0.15919 D14 0.98212 -0.00024 -0.00027 0.00122 0.00096 0.98308 D15 -1.01877 0.00000 -0.00061 0.00174 0.00113 -1.01764 D16 3.00323 0.00001 -0.00064 0.00296 0.00232 3.00555 D17 0.91713 0.00002 0.00010 0.00106 0.00116 0.91829 D18 3.01373 0.00002 0.00009 0.00107 0.00116 3.01489 D19 -1.16148 0.00002 0.00009 0.00091 0.00100 -1.16048 D20 -1.08412 0.00008 -0.00009 0.00094 0.00085 -1.08326 D21 1.01249 0.00009 -0.00009 0.00094 0.00085 1.01334 D22 3.12046 0.00008 -0.00009 0.00079 0.00069 3.12115 D23 -3.03983 -0.00010 0.00007 -0.00022 -0.00015 -3.03997 D24 -0.94322 -0.00009 0.00006 -0.00021 -0.00015 -0.94337 D25 1.16475 -0.00010 0.00006 -0.00037 -0.00031 1.16444 D26 1.19562 -0.00004 0.00038 0.00050 0.00088 1.19650 D27 -0.96797 0.00000 0.00040 0.00128 0.00168 -0.96630 D28 -3.00791 -0.00004 0.00037 0.00074 0.00111 -3.00680 D29 -3.03778 0.00008 0.00015 0.00155 0.00169 -3.03609 D30 1.08181 0.00013 0.00017 0.00232 0.00249 1.08431 D31 -0.95813 0.00009 0.00014 0.00179 0.00193 -0.95620 D32 -1.04861 -0.00006 0.00030 0.00127 0.00157 -1.04703 D33 3.07099 -0.00002 0.00032 0.00205 0.00237 3.07336 D34 1.03105 -0.00005 0.00029 0.00151 0.00181 1.03285 D35 3.06956 0.00004 -0.00007 0.00934 0.00927 3.07883 D36 -1.12141 0.00004 -0.00008 0.00944 0.00936 -1.11206 D37 0.97041 0.00003 -0.00006 0.00920 0.00914 0.97954 D38 -1.04347 -0.00002 -0.00010 0.00870 0.00860 -1.03487 D39 1.04875 -0.00002 -0.00011 0.00879 0.00868 1.05743 D40 3.14057 -0.00003 -0.00009 0.00855 0.00846 -3.13416 D41 1.01460 0.00001 -0.00007 0.00900 0.00893 1.02354 D42 3.10682 0.00001 -0.00008 0.00909 0.00901 3.11583 D43 -1.08455 0.00000 -0.00006 0.00885 0.00879 -1.07575 D44 -3.06120 -0.00003 -0.00008 0.00144 0.00135 -3.05985 D45 -0.98327 -0.00002 -0.00006 0.00170 0.00164 -0.98164 D46 1.11654 -0.00003 -0.00008 0.00145 0.00138 1.11792 D47 1.04206 0.00001 -0.00009 0.00251 0.00242 1.04448 D48 3.11998 0.00003 -0.00006 0.00277 0.00271 3.12269 D49 -1.06339 0.00001 -0.00008 0.00253 0.00244 -1.06094 D50 -1.03140 0.00000 -0.00008 0.00215 0.00207 -1.02934 D51 1.04652 0.00002 -0.00005 0.00241 0.00235 1.04888 D52 -3.13684 0.00001 -0.00008 0.00217 0.00209 -3.13475 D53 1.20413 -0.00001 0.00006 -0.00442 -0.00436 1.19977 D54 -1.93591 -0.00001 0.00007 -0.00501 -0.00494 -1.94085 D55 -2.96512 0.00000 0.00008 -0.00485 -0.00477 -2.96989 D56 0.17802 -0.00001 0.00009 -0.00544 -0.00535 0.17267 D57 -0.87612 0.00000 0.00007 -0.00481 -0.00474 -0.88085 D58 2.26703 0.00000 0.00009 -0.00540 -0.00531 2.26171 D59 -3.13813 0.00000 0.00001 -0.00051 -0.00049 -3.13863 D60 0.00757 0.00000 0.00001 -0.00050 -0.00049 0.00708 D61 0.00199 0.00000 0.00000 0.00006 0.00005 0.00204 D62 -3.13550 0.00000 0.00000 0.00006 0.00006 -3.13544 D63 3.13929 0.00000 -0.00001 0.00053 0.00051 3.13980 D64 -0.00479 0.00000 -0.00001 0.00060 0.00058 -0.00421 D65 -0.00080 0.00000 0.00000 -0.00004 -0.00005 -0.00085 D66 3.13830 0.00000 0.00000 0.00003 0.00003 3.13833 D67 -0.00180 0.00000 0.00000 -0.00005 -0.00005 -0.00185 D68 -3.14083 0.00000 0.00000 -0.00004 -0.00003 -3.14087 D69 3.13573 0.00000 0.00000 -0.00005 -0.00005 3.13568 D70 -0.00330 0.00000 0.00000 -0.00004 -0.00004 -0.00333 D71 0.00037 0.00000 0.00000 0.00003 0.00003 0.00040 D72 -3.13979 0.00000 0.00000 -0.00002 -0.00003 -3.13982 D73 3.13939 0.00000 0.00000 0.00002 0.00002 3.13941 D74 -0.00076 0.00000 0.00000 -0.00004 -0.00004 -0.00080 D75 0.00079 0.00000 0.00000 -0.00002 -0.00002 0.00077 D76 -3.13976 0.00000 0.00000 -0.00006 -0.00006 -3.13982 D77 3.14095 0.00000 0.00000 0.00003 0.00003 3.14098 D78 0.00039 0.00000 0.00000 0.00000 -0.00001 0.00039 D79 -0.00057 0.00000 0.00000 0.00003 0.00003 -0.00054 D80 -3.13970 0.00000 0.00000 -0.00004 -0.00004 -3.13974 D81 3.13999 0.00000 0.00000 0.00007 0.00007 3.14006 D82 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.028054 0.001800 NO RMS Displacement 0.004659 0.001200 NO Predicted change in Energy=-1.157788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568674 0.492089 0.576706 2 6 0 0.623858 -0.065912 0.807378 3 6 0 1.557362 0.112449 1.986022 4 1 0 2.532093 0.422805 1.569239 5 6 0 1.791301 -1.256827 2.672240 6 1 0 2.116436 -2.011302 1.943556 7 1 0 2.559973 -1.192781 3.450104 8 1 0 0.869180 -1.629112 3.133775 9 14 0 1.163028 1.486305 3.269456 10 6 0 -0.395521 1.093356 4.274022 11 1 0 -0.570737 1.854368 5.043834 12 1 0 -1.283902 1.059097 3.634148 13 1 0 -0.322486 0.122376 4.777692 14 6 0 0.997249 3.177823 2.427996 15 1 0 0.855132 3.965184 3.177817 16 1 0 1.899944 3.428049 1.857880 17 1 0 0.152517 3.216320 1.732664 18 6 0 2.651028 1.574674 4.445610 19 6 0 3.894862 2.053782 3.990185 20 6 0 5.004684 2.125703 4.832624 21 6 0 4.897280 1.718822 6.164130 22 6 0 3.676592 1.241646 6.642201 23 6 0 2.571256 1.171968 5.790904 24 1 0 1.630324 0.798075 6.187698 25 1 0 3.583631 0.924276 7.678023 26 1 0 5.759307 1.774895 6.824079 27 1 0 5.951753 2.500800 4.452276 28 1 0 4.004119 2.382567 2.957942 29 6 0 -1.419048 0.220159 -0.632857 30 1 0 -2.399332 -0.187513 -0.349944 31 1 0 -1.615124 1.140561 -1.199951 32 1 0 -0.937777 -0.495758 -1.308027 33 1 0 -0.988399 1.196347 1.294416 34 1 0 0.991962 -0.774663 0.057574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336677 0.000000 3 C 2.578822 1.514082 0.000000 4 H 3.256482 2.112022 1.104595 0.000000 5 C 3.608248 2.501782 1.549367 2.141623 0.000000 6 H 3.917277 2.702449 2.196516 2.497551 1.098146 7 H 4.569861 3.464444 2.202814 2.479627 1.095458 8 H 3.620154 2.813521 2.196352 3.069758 1.096320 9 Si 3.352337 2.960052 1.920985 2.428191 2.876833 10 C 3.749886 3.794820 3.163997 4.041833 3.587654 11 H 4.670229 4.802301 4.112578 4.873370 4.569816 12 H 3.190768 3.591075 3.418368 4.385263 3.968078 13 H 4.224402 4.085879 3.365612 4.305003 3.286826 14 C 3.618364 3.645221 3.147314 3.268537 4.511795 15 H 4.566770 4.682115 4.093540 4.236527 5.329298 16 H 4.044173 3.865192 3.335714 3.084544 4.756369 17 H 3.045947 3.442581 3.416401 3.673257 4.855663 18 C 5.148483 4.476345 3.063295 3.100719 3.449835 19 C 5.832141 5.032179 3.639966 3.221522 4.137883 20 C 7.200267 6.340143 4.903097 4.434326 5.141458 21 C 7.912069 7.081116 5.584987 5.327926 5.540297 22 C 7.441394 6.713721 5.238914 5.264535 5.055420 23 C 6.124480 5.491833 4.077706 4.287801 4.029074 24 H 6.034273 5.541416 4.257874 4.720612 4.075166 25 H 8.237544 7.546290 6.096204 6.218879 5.746957 26 H 8.984353 8.121705 6.620186 6.313193 6.494164 27 H 7.846714 6.946924 5.576495 4.931940 5.881976 28 H 5.491323 4.695331 3.476304 2.817095 4.268885 29 C 1.503371 2.515865 3.965998 4.527892 4.838543 30 H 2.161446 3.239423 4.604578 5.326791 5.276214 31 H 2.161500 3.240060 4.612169 5.038154 5.687272 32 H 2.159699 2.664284 4.176888 4.600263 4.885655 33 H 1.089613 2.104728 2.852027 3.614936 3.955149 34 H 2.075992 1.095461 2.196715 2.468008 2.776311 6 7 8 9 10 6 H 0.000000 7 H 1.770985 0.000000 8 H 1.765881 1.774606 0.000000 9 Si 3.860084 3.026812 3.132184 0.000000 10 C 4.623840 3.826253 3.211147 1.895425 0.000000 11 H 5.637023 4.650424 4.225674 2.507953 1.096563 12 H 4.883415 4.458722 3.480317 2.510572 1.095369 13 H 4.305026 3.435214 2.681463 2.518298 1.096275 14 C 5.330505 4.752788 4.860159 1.896516 3.113298 15 H 6.231586 5.439230 5.594486 2.499608 3.318613 16 H 5.444331 4.931823 5.316508 2.511168 4.069114 17 H 5.588335 5.309013 5.094598 2.525039 3.356460 18 C 4.405143 2.942470 3.893602 1.898760 3.089105 19 C 4.886348 3.551590 4.842716 2.881735 4.405720 20 C 5.814077 4.347449 5.838417 4.196503 5.526300 21 C 6.281733 4.615884 6.051224 4.730522 5.654862 22 C 5.923936 4.166865 5.332154 4.213462 4.713000 23 C 5.014195 3.327388 4.219413 2.905101 3.332999 24 H 5.112890 3.510296 3.974547 3.034495 2.802392 25 H 6.607147 4.837883 5.876923 5.060697 5.239224 26 H 7.171144 5.516027 7.008491 5.817594 6.696954 27 H 6.431360 5.113811 6.680356 5.035886 6.503888 28 H 4.888600 3.887274 5.094343 2.995350 4.769797 29 C 4.910903 5.873633 4.779467 4.847504 5.087980 30 H 5.383169 6.328162 4.989757 5.347162 5.199706 31 H 5.808650 6.670751 5.711745 5.273829 5.608390 32 H 4.711463 5.946419 4.927392 5.412514 5.829116 33 H 4.511141 4.790185 3.849294 2.934877 3.039763 34 H 2.520048 3.760683 3.195022 3.931593 4.815915 11 12 13 14 15 11 H 0.000000 12 H 1.768693 0.000000 13 H 1.769818 1.763366 0.000000 14 C 3.324563 3.338780 4.074129 0.000000 15 H 3.157636 3.637175 4.325916 1.096524 0.000000 16 H 4.327937 4.347865 4.938822 1.096587 1.767026 17 H 3.652651 3.214429 4.366957 1.094779 1.772831 18 C 3.288749 4.050674 3.325843 3.061999 3.247626 19 C 4.592550 5.285429 4.704946 3.478515 3.681488 20 C 5.586014 6.490015 5.691667 4.790483 4.831237 21 C 5.583248 6.711413 5.631768 5.594428 5.504832 22 C 4.579302 5.804154 4.552118 5.356042 5.232614 23 C 3.300895 4.418889 3.240677 4.220202 4.192298 24 H 2.696081 3.883486 2.501631 4.494368 4.437442 25 H 5.006276 6.329611 4.930793 6.271414 6.078131 26 H 6.576096 7.764973 6.626215 6.631059 6.491804 27 H 6.581086 7.423108 6.717802 5.394736 5.453825 28 H 5.055615 5.492903 5.209555 3.155082 3.531166 29 C 5.967838 4.350794 5.521417 4.894394 5.806749 30 H 6.050280 4.321020 5.540936 5.529847 6.346773 31 H 6.370645 4.846118 6.199986 4.912935 5.765892 32 H 6.782621 5.192540 6.147898 5.585463 6.575509 33 H 3.829565 2.362309 3.705410 3.025566 3.822599 34 H 5.849498 4.618887 4.981161 4.608804 5.676335 16 17 18 19 20 16 H 0.000000 17 H 1.764655 0.000000 18 C 3.270393 4.037033 0.000000 19 C 3.227233 4.522504 1.408574 0.000000 20 C 4.492729 5.860266 2.448083 1.395199 0.000000 21 C 5.518086 6.662820 2.831915 2.417246 1.396422 22 C 5.552167 6.357830 2.446978 2.782157 2.412458 23 C 4.583583 5.147717 1.406539 2.402523 2.783788 24 H 5.073143 5.280072 2.163288 3.396174 3.871062 25 H 6.555741 7.236941 3.426552 3.869470 3.399869 26 H 6.503132 7.709494 3.919005 3.403658 2.158336 27 H 4.899779 6.445106 3.428198 2.155029 1.087338 28 H 2.594363 4.126898 2.167188 1.088835 2.140454 29 C 5.245001 4.128255 6.647635 7.278209 8.646786 30 H 6.035773 4.736589 7.183925 7.967246 9.328956 31 H 5.190244 4.004193 7.089489 7.624397 9.010234 32 H 5.785490 4.920779 7.090172 7.610887 8.938260 33 H 3.693306 2.360941 4.828932 5.643457 7.021372 34 H 4.661364 4.408916 5.246593 5.647332 6.878601 21 22 23 24 25 21 C 0.000000 22 C 1.395109 0.000000 23 C 2.418416 1.396900 0.000000 24 H 3.394309 2.142554 1.087472 0.000000 25 H 2.156119 1.087333 2.155800 2.460163 0.000000 26 H 1.087091 2.157577 3.405090 4.290414 2.487235 27 H 2.157278 3.399647 3.871108 4.958398 4.301032 28 H 3.393809 3.870754 3.397693 4.310086 4.958083 29 C 9.398991 8.940662 7.621887 7.493506 9.725909 30 H 9.965332 9.372803 8.016542 7.742757 10.073737 31 H 9.847613 9.461069 8.148547 8.076360 10.290396 32 H 9.735779 9.355057 8.092555 8.028390 10.159170 33 H 7.656913 7.096689 5.734993 5.564220 7.856712 34 H 7.665442 7.391214 6.257364 6.360773 8.226444 26 27 28 29 30 26 H 0.000000 27 H 2.487855 0.000000 28 H 4.289168 2.457700 0.000000 29 C 10.466703 9.240595 6.854238 0.000000 30 H 11.039975 10.001448 7.651902 1.098723 0.000000 31 H 10.916486 9.542302 7.099756 1.098718 1.761044 32 H 10.776732 9.467105 7.134815 1.095452 1.774565 33 H 8.743193 7.735592 5.394412 2.202903 2.570938 34 H 8.661028 7.391994 5.239592 2.698025 3.465789 31 32 33 34 31 H 0.000000 32 H 1.774266 0.000000 33 H 2.572501 3.104593 0.000000 34 H 3.470785 2.380451 3.055568 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743300 0.3032491 0.2993424 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9879828284 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000699 0.000005 -0.000254 Rot= 1.000000 -0.000028 0.000017 -0.000039 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938257542 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292043 -0.000514841 0.000320290 2 6 0.000505773 0.000655882 -0.000494247 3 6 -0.000388418 0.000485097 0.000218423 4 1 0.000182093 -0.000618364 -0.000046970 5 6 -0.000001743 -0.000011543 0.000005581 6 1 0.000001355 0.000003610 -0.000005089 7 1 0.000001018 -0.000001873 -0.000004199 8 1 -0.000000247 -0.000001079 -0.000004037 9 14 -0.000006109 -0.000000011 0.000013524 10 6 0.000005658 -0.000003939 -0.000009972 11 1 0.000001737 -0.000004044 0.000003542 12 1 -0.000001221 -0.000004207 -0.000000322 13 1 -0.000001063 -0.000002891 -0.000001764 14 6 -0.000002296 0.000007547 -0.000000268 15 1 -0.000000871 -0.000001947 0.000005951 16 1 -0.000001709 0.000000629 0.000002889 17 1 0.000001337 0.000003891 0.000006420 18 6 0.000001331 -0.000001266 -0.000001886 19 6 0.000008260 0.000004899 0.000004526 20 6 -0.000001836 -0.000000668 -0.000003444 21 6 -0.000002851 -0.000002768 0.000003704 22 6 0.000000815 -0.000002594 0.000000115 23 6 -0.000003941 -0.000004352 -0.000001004 24 1 -0.000002149 -0.000005053 -0.000000493 25 1 0.000000562 -0.000005424 0.000000084 26 1 -0.000000500 -0.000003355 0.000001713 27 1 -0.000001162 0.000000555 0.000003667 28 1 -0.000003423 -0.000001469 -0.000000961 29 6 0.000003342 0.000006886 -0.000004029 30 1 -0.000002111 0.000002953 -0.000001055 31 1 -0.000001444 0.000003085 0.000000713 32 1 0.000000350 0.000003889 -0.000002699 33 1 -0.000001564 0.000003938 -0.000000628 34 1 0.000003071 0.000008827 -0.000008074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655882 RMS 0.000148069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510211 RMS 0.000061692 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 48 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-06 DEPred=-1.16D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.1794D+00 9.3019D-02 Trust test= 9.92D-01 RLast= 3.10D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00062 0.00082 0.00135 0.00254 0.00283 Eigenvalues --- 0.00644 0.01109 0.01204 0.01992 0.02018 Eigenvalues --- 0.02097 0.02135 0.02163 0.02382 0.02461 Eigenvalues --- 0.02510 0.02646 0.02704 0.02760 0.02960 Eigenvalues --- 0.03283 0.03541 0.03815 0.04303 0.04324 Eigenvalues --- 0.04869 0.05113 0.05290 0.05348 0.05446 Eigenvalues --- 0.07015 0.07134 0.08177 0.09136 0.11578 Eigenvalues --- 0.11971 0.12186 0.12426 0.12802 0.12969 Eigenvalues --- 0.13737 0.14023 0.14168 0.14236 0.14678 Eigenvalues --- 0.14822 0.15097 0.15626 0.15825 0.15970 Eigenvalues --- 0.16023 0.16099 0.16146 0.16566 0.16783 Eigenvalues --- 0.17087 0.18003 0.18798 0.19270 0.19563 Eigenvalues --- 0.19874 0.21881 0.22072 0.22254 0.23314 Eigenvalues --- 0.28109 0.32013 0.32015 0.33420 0.33614 Eigenvalues --- 0.33751 0.33799 0.33932 0.33945 0.33984 Eigenvalues --- 0.34028 0.34095 0.34223 0.34369 0.34413 Eigenvalues --- 0.34660 0.34992 0.35118 0.35132 0.35142 Eigenvalues --- 0.35170 0.35202 0.35662 0.36783 0.41449 Eigenvalues --- 0.41556 0.45553 0.45843 0.46797 0.59951 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.52535526D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98873 0.01127 Iteration 1 RMS(Cart)= 0.00072540 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52595 0.00000 0.00000 -0.00001 -0.00001 2.52595 R2 2.84096 0.00000 0.00000 0.00000 0.00000 2.84096 R3 2.05907 0.00000 0.00000 0.00001 0.00000 2.05908 R4 2.86120 -0.00001 0.00000 -0.00002 -0.00002 2.86118 R5 2.07012 0.00000 0.00000 0.00000 0.00000 2.07012 R6 2.08738 0.00000 0.00000 0.00001 0.00001 2.08739 R7 2.92788 0.00001 0.00000 0.00006 0.00006 2.92794 R8 3.63014 0.00000 0.00000 0.00001 0.00001 3.63015 R9 2.07520 0.00000 0.00000 -0.00001 0.00000 2.07519 R10 2.07012 0.00000 0.00000 0.00000 0.00000 2.07011 R11 2.07174 0.00000 0.00000 0.00000 0.00000 2.07175 R12 3.58183 -0.00001 0.00000 -0.00004 -0.00004 3.58179 R13 3.58390 0.00001 0.00000 0.00002 0.00002 3.58392 R14 3.58814 0.00000 0.00000 -0.00002 -0.00002 3.58812 R15 2.07220 0.00000 0.00000 0.00000 0.00000 2.07221 R16 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995 R17 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R18 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R19 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R20 2.06883 0.00000 0.00000 -0.00001 -0.00001 2.06882 R21 2.66182 0.00000 0.00000 0.00002 0.00001 2.66183 R22 2.65797 0.00000 0.00000 -0.00001 -0.00001 2.65796 R23 2.63654 0.00000 0.00000 -0.00001 -0.00001 2.63653 R24 2.05760 0.00000 0.00000 0.00001 0.00001 2.05761 R25 2.63886 0.00000 0.00000 0.00001 0.00001 2.63887 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63637 0.00000 0.00000 -0.00001 -0.00001 2.63637 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63976 0.00000 0.00000 0.00001 0.00001 2.63976 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05502 0.00000 0.00000 0.00000 0.00000 2.05503 R32 2.07629 0.00000 0.00000 0.00001 0.00001 2.07629 R33 2.07628 0.00000 0.00000 0.00000 0.00000 2.07627 R34 2.07010 0.00000 0.00000 0.00000 0.00000 2.07011 A1 2.17485 0.00000 0.00000 0.00003 0.00003 2.17487 A2 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A3 2.01415 0.00000 0.00000 -0.00003 -0.00003 2.01413 A4 2.25909 -0.00001 0.00001 -0.00008 -0.00007 2.25902 A5 2.03953 0.00000 0.00000 0.00001 0.00001 2.03954 A6 1.98435 0.00001 -0.00001 0.00007 0.00006 1.98441 A7 1.85817 0.00000 0.00000 0.00007 0.00007 1.85824 A8 1.91109 -0.00007 -0.00001 -0.00005 -0.00005 1.91104 A9 2.06892 0.00006 0.00001 0.00001 0.00002 2.06894 A10 1.85687 -0.00018 0.00001 0.00006 0.00006 1.85693 A11 1.80523 0.00016 -0.00001 -0.00001 -0.00003 1.80520 A12 1.94673 0.00000 0.00001 -0.00006 -0.00005 1.94668 A13 1.93692 0.00000 0.00000 -0.00003 -0.00003 1.93689 A14 1.94849 0.00000 0.00000 0.00004 0.00004 1.94853 A15 1.93860 0.00000 0.00000 -0.00002 -0.00002 1.93857 A16 1.87926 0.00000 0.00000 0.00000 0.00000 1.87926 A17 1.87033 0.00000 0.00000 0.00001 0.00001 1.87034 A18 1.88716 0.00000 0.00000 0.00001 0.00001 1.88717 A19 1.95478 -0.00001 0.00001 -0.00006 -0.00005 1.95473 A20 1.93841 0.00001 0.00000 0.00012 0.00012 1.93853 A21 1.86112 0.00000 -0.00001 -0.00003 -0.00004 1.86109 A22 1.92643 0.00000 0.00000 0.00004 0.00004 1.92647 A23 1.90259 0.00000 0.00000 0.00003 0.00003 1.90262 A24 1.87740 -0.00001 0.00000 -0.00011 -0.00011 1.87730 A25 1.93861 0.00000 0.00000 0.00003 0.00003 1.93864 A26 1.94311 0.00000 0.00000 0.00002 0.00002 1.94313 A27 1.95232 0.00000 0.00000 -0.00003 -0.00003 1.95230 A28 1.87781 0.00000 0.00000 0.00000 0.00000 1.87781 A29 1.87841 0.00000 0.00000 -0.00001 -0.00001 1.87840 A30 1.86996 0.00000 0.00000 -0.00002 -0.00002 1.86994 A31 1.92662 0.00000 0.00000 -0.00007 -0.00007 1.92655 A32 1.94146 0.00000 0.00000 -0.00005 -0.00005 1.94141 A33 1.96125 0.00000 0.00001 0.00010 0.00011 1.96137 A34 1.87377 0.00000 0.00000 -0.00001 -0.00001 1.87376 A35 1.88500 0.00000 0.00000 0.00000 0.00000 1.88500 A36 1.87228 0.00000 0.00000 0.00002 0.00002 1.87230 A37 2.10316 0.00000 0.00000 -0.00002 -0.00001 2.10314 A38 2.13494 -0.00001 0.00000 0.00000 0.00000 2.13494 A39 2.04509 0.00000 0.00000 0.00002 0.00001 2.04511 A40 2.12320 0.00000 0.00000 -0.00001 -0.00001 2.12319 A41 2.09190 0.00000 0.00000 -0.00002 -0.00002 2.09188 A42 2.06809 0.00000 0.00000 0.00002 0.00002 2.06811 A43 2.09387 0.00000 0.00000 -0.00001 -0.00001 2.09386 A44 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08714 0.00000 0.00000 0.00001 0.00001 2.08715 A47 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A51 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A52 2.12201 0.00000 0.00000 -0.00001 -0.00001 2.12200 A53 2.09036 0.00000 0.00000 -0.00001 -0.00001 2.09035 A54 2.07081 0.00000 0.00000 0.00002 0.00002 2.07083 A55 1.94402 0.00000 0.00000 -0.00001 -0.00001 1.94401 A56 1.94410 0.00000 0.00000 0.00000 0.00000 1.94410 A57 1.94506 0.00000 0.00000 0.00002 0.00002 1.94508 A58 1.85929 0.00000 0.00000 -0.00002 -0.00002 1.85927 A59 1.88409 0.00000 0.00000 -0.00001 -0.00001 1.88408 A60 1.88363 0.00000 0.00000 0.00001 0.00001 1.88364 D1 -3.12577 0.00013 -0.00001 -0.00004 -0.00005 -3.12582 D2 -0.00794 -0.00013 0.00001 0.00011 0.00011 -0.00783 D3 0.01248 0.00013 -0.00001 0.00000 -0.00001 0.01247 D4 3.13032 -0.00013 0.00000 0.00015 0.00015 3.13047 D5 2.10403 0.00000 -0.00001 0.00011 0.00010 2.10413 D6 -2.10599 0.00000 -0.00001 0.00009 0.00008 -2.10592 D7 -0.00125 0.00000 -0.00001 0.00012 0.00010 -0.00114 D8 -1.03436 0.00000 -0.00001 0.00007 0.00006 -1.03430 D9 1.03880 0.00000 -0.00001 0.00005 0.00004 1.03884 D10 -3.13964 0.00000 -0.00001 0.00007 0.00006 -3.13957 D11 -2.18166 -0.00051 0.00000 0.00000 0.00000 -2.18166 D12 2.10081 -0.00027 0.00000 -0.00008 -0.00008 2.10072 D13 -0.15919 -0.00026 -0.00002 0.00004 0.00002 -0.15916 D14 0.98308 -0.00026 -0.00001 -0.00014 -0.00015 0.98292 D15 -1.01764 -0.00001 -0.00001 -0.00022 -0.00024 -1.01788 D16 3.00555 -0.00001 -0.00003 -0.00010 -0.00013 3.00542 D17 0.91829 -0.00005 -0.00001 0.00003 0.00001 0.91830 D18 3.01489 -0.00005 -0.00001 0.00003 0.00002 3.01491 D19 -1.16048 -0.00005 -0.00001 0.00005 0.00004 -1.16044 D20 -1.08326 0.00007 -0.00001 -0.00006 -0.00007 -1.08333 D21 1.01334 0.00007 -0.00001 -0.00006 -0.00007 1.01327 D22 3.12115 0.00008 -0.00001 -0.00003 -0.00004 3.12111 D23 -3.03997 -0.00002 0.00000 -0.00005 -0.00005 -3.04002 D24 -0.94337 -0.00002 0.00000 -0.00005 -0.00005 -0.94342 D25 1.16444 -0.00002 0.00000 -0.00003 -0.00002 1.16442 D26 1.19650 -0.00007 -0.00001 0.00004 0.00003 1.19652 D27 -0.96630 -0.00007 -0.00002 -0.00006 -0.00008 -0.96637 D28 -3.00680 -0.00007 -0.00001 0.00002 0.00001 -3.00679 D29 -3.03609 0.00009 -0.00002 0.00012 0.00010 -3.03599 D30 1.08431 0.00009 -0.00003 0.00002 0.00000 1.08430 D31 -0.95620 0.00009 -0.00002 0.00011 0.00008 -0.95611 D32 -1.04703 -0.00003 -0.00002 0.00016 0.00014 -1.04690 D33 3.07336 -0.00003 -0.00003 0.00006 0.00003 3.07339 D34 1.03285 -0.00002 -0.00002 0.00014 0.00012 1.03298 D35 3.07883 0.00000 -0.00010 0.00001 -0.00010 3.07873 D36 -1.11206 0.00000 -0.00011 0.00004 -0.00006 -1.11212 D37 0.97954 0.00000 -0.00010 0.00002 -0.00008 0.97946 D38 -1.03487 0.00000 -0.00010 0.00014 0.00005 -1.03482 D39 1.05743 0.00000 -0.00010 0.00018 0.00008 1.05751 D40 -3.13416 0.00000 -0.00010 0.00016 0.00006 -3.13409 D41 1.02354 0.00000 -0.00010 0.00006 -0.00004 1.02350 D42 3.11583 0.00000 -0.00010 0.00010 0.00000 3.11583 D43 -1.07575 0.00000 -0.00010 0.00007 -0.00002 -1.07578 D44 -3.05985 0.00000 -0.00002 0.00064 0.00062 -3.05922 D45 -0.98164 0.00000 -0.00002 0.00055 0.00054 -0.98110 D46 1.11792 0.00000 -0.00002 0.00061 0.00060 1.11852 D47 1.04448 0.00000 -0.00003 0.00060 0.00058 1.04505 D48 3.12269 0.00000 -0.00003 0.00052 0.00049 3.12318 D49 -1.06094 0.00000 -0.00003 0.00058 0.00055 -1.06039 D50 -1.02934 0.00000 -0.00002 0.00060 0.00058 -1.02876 D51 1.04888 0.00000 -0.00003 0.00052 0.00049 1.04937 D52 -3.13475 0.00000 -0.00002 0.00058 0.00055 -3.13420 D53 1.19977 0.00000 0.00005 -0.00105 -0.00100 1.19877 D54 -1.94085 0.00000 0.00006 -0.00123 -0.00118 -1.94203 D55 -2.96989 0.00000 0.00005 -0.00112 -0.00107 -2.97096 D56 0.17267 0.00000 0.00006 -0.00131 -0.00124 0.17143 D57 -0.88085 0.00000 0.00005 -0.00112 -0.00106 -0.88191 D58 2.26171 0.00000 0.00006 -0.00130 -0.00124 2.26048 D59 -3.13863 0.00000 0.00001 -0.00020 -0.00019 -3.13882 D60 0.00708 0.00000 0.00001 -0.00023 -0.00022 0.00685 D61 0.00204 0.00000 0.00000 -0.00002 -0.00002 0.00201 D62 -3.13544 0.00000 0.00000 -0.00006 -0.00006 -3.13550 D63 3.13980 0.00000 -0.00001 0.00021 0.00020 3.14001 D64 -0.00421 0.00000 -0.00001 0.00021 0.00021 -0.00400 D65 -0.00085 0.00000 0.00000 0.00003 0.00003 -0.00081 D66 3.13833 0.00000 0.00000 0.00004 0.00004 3.13837 D67 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00186 D68 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D69 3.13568 0.00000 0.00000 0.00002 0.00002 3.13571 D70 -0.00333 0.00000 0.00000 0.00003 0.00003 -0.00330 D71 0.00040 0.00000 0.00000 0.00004 0.00004 0.00043 D72 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 D73 3.13941 0.00000 0.00000 0.00003 0.00003 3.13944 D74 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D75 0.00077 0.00000 0.00000 -0.00003 -0.00003 0.00074 D76 -3.13982 0.00000 0.00000 -0.00004 -0.00004 -3.13986 D77 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D78 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D79 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D80 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13975 D81 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D82 0.00086 0.00000 0.00000 -0.00001 -0.00001 0.00086 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003770 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.426145D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568594 0.492111 0.576683 2 6 0 0.624002 -0.065803 0.807207 3 6 0 1.557472 0.112541 1.985864 4 1 0 2.532193 0.423081 1.569184 5 6 0 1.791454 -1.256829 2.671951 6 1 0 2.116643 -2.011180 1.943168 7 1 0 2.560090 -1.192875 3.449856 8 1 0 0.869317 -1.629200 3.133384 9 14 0 1.162956 1.486159 3.269504 10 6 0 -0.395489 1.092738 4.274004 11 1 0 -0.570820 1.853518 5.044022 12 1 0 -1.283894 1.058465 3.634161 13 1 0 -0.322266 0.121646 4.777431 14 6 0 0.997015 3.177900 2.428499 15 1 0 0.855435 3.965064 3.178627 16 1 0 1.899509 3.428089 1.858045 17 1 0 0.151965 3.216800 1.733582 18 6 0 2.650994 1.574534 4.445595 19 6 0 3.895063 2.052751 3.989849 20 6 0 5.004862 2.124868 4.832290 21 6 0 4.897198 1.719102 6.164123 22 6 0 3.676291 1.242799 6.642496 23 6 0 2.570971 1.172905 5.791191 24 1 0 1.629859 0.799698 6.188206 25 1 0 3.583149 0.926272 7.678560 26 1 0 5.759208 1.775339 6.824080 27 1 0 5.952117 2.499255 4.451707 28 1 0 4.004502 2.380634 2.957333 29 6 0 -1.419007 0.220346 -0.632892 30 1 0 -2.399277 -0.187385 -0.349998 31 1 0 -1.615136 1.140829 -1.199832 32 1 0 -0.937766 -0.495467 -1.308197 33 1 0 -0.988359 1.196216 1.294525 34 1 0 0.992216 -0.774291 0.057206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336673 0.000000 3 C 2.578764 1.514069 0.000000 4 H 3.256487 2.112063 1.104599 0.000000 5 C 3.608153 2.501751 1.549399 2.141702 0.000000 6 H 3.917174 2.702384 2.196517 2.497634 1.098144 7 H 4.569788 3.464437 2.202868 2.479722 1.095457 8 H 3.619982 2.813448 2.196366 3.069811 1.096321 9 Si 3.352266 2.960062 1.920990 2.428175 2.876815 10 C 3.749787 3.794768 3.163927 4.041760 3.587444 11 H 4.670177 4.802292 4.112538 4.873330 4.569608 12 H 3.190702 3.591061 3.418335 4.385244 3.967896 13 H 4.224241 4.085737 3.365464 4.304841 3.286496 14 C 3.618538 3.645454 3.147453 3.268673 4.511897 15 H 4.567207 4.682424 4.093590 4.236446 5.329261 16 H 4.043932 3.865031 3.335594 3.084446 4.756319 17 H 3.046564 3.443323 3.416946 3.673878 4.856111 18 C 5.148385 4.476302 3.063249 3.100597 3.449817 19 C 5.831769 5.031632 3.639327 3.220692 4.137069 20 C 7.199966 6.339738 4.902663 4.433738 5.140907 21 C 7.912008 7.081147 5.585039 5.327887 5.540493 22 C 7.441551 6.714128 5.239380 5.264922 5.056281 23 C 6.124659 5.492284 4.078243 4.288250 4.030001 24 H 6.034650 5.542202 4.258769 4.721379 4.076698 25 H 8.237847 7.546937 6.096911 6.219501 5.748237 26 H 8.984304 8.121755 6.620258 6.313173 6.494404 27 H 7.846280 6.946273 5.575813 4.931056 5.881055 28 H 5.490649 4.694239 3.475048 2.815434 4.267336 29 C 1.503372 2.515880 3.965971 4.527938 4.838501 30 H 2.161447 3.239463 4.604571 5.326850 5.276184 31 H 2.161502 3.240047 4.612101 5.038150 5.687207 32 H 2.159715 2.664331 4.176927 4.600398 4.885683 33 H 1.089616 2.104728 2.851939 3.614895 3.955009 34 H 2.075996 1.095462 2.196748 2.468056 2.776421 6 7 8 9 10 6 H 0.000000 7 H 1.770982 0.000000 8 H 1.765884 1.774612 0.000000 9 Si 3.860061 3.026836 3.132127 0.000000 10 C 4.623626 3.826055 3.210871 1.895403 0.000000 11 H 5.636813 4.650213 4.225383 2.507957 1.096566 12 H 4.883220 4.458555 3.480035 2.510572 1.095371 13 H 4.304681 3.434880 2.681087 2.518259 1.096275 14 C 5.330635 4.752899 4.860183 1.896526 3.113336 15 H 6.231574 5.439095 5.594465 2.499560 3.318874 16 H 5.444267 4.931890 5.316386 2.511139 4.069121 17 H 5.588887 5.309416 5.094875 2.525129 3.356351 18 C 4.405113 2.942501 3.893608 1.898751 3.089115 19 C 4.885408 3.550751 4.842049 2.881723 4.405815 20 C 5.813410 4.346891 5.837983 4.196485 5.526370 21 C 6.281954 4.616160 6.051474 4.730501 5.654858 22 C 5.924911 4.167897 5.333044 4.213449 4.712926 23 C 5.015186 3.328496 4.220351 2.905088 3.332892 24 H 5.114523 3.512014 3.976168 3.034477 2.802156 25 H 6.608630 4.839357 5.878261 5.060690 5.239110 26 H 7.171423 5.516343 7.008792 5.817573 6.696949 27 H 6.430214 5.112864 6.679594 5.035873 6.503996 28 H 4.886776 3.885727 5.093050 2.995316 4.769929 29 C 4.910867 5.873605 4.779338 4.847423 5.087856 30 H 5.383157 6.328129 4.989638 5.347060 5.199546 31 H 5.808596 6.670704 5.711596 5.273710 5.608274 32 H 4.711494 5.946464 4.927326 5.412506 5.829016 33 H 4.511005 4.790062 3.849070 2.934752 3.039655 34 H 2.520136 3.760786 3.195128 3.931621 4.815901 11 12 13 14 15 11 H 0.000000 12 H 1.768698 0.000000 13 H 1.769811 1.763357 0.000000 14 C 3.324614 3.338887 4.074147 0.000000 15 H 3.157931 3.637658 4.326086 1.096524 0.000000 16 H 4.328077 4.347845 4.938792 1.096589 1.767023 17 H 3.652393 3.214390 4.366909 1.094775 1.772830 18 C 3.288774 4.050691 3.325849 3.061880 3.247134 19 C 4.592939 5.285519 4.704818 3.478858 3.681625 20 C 5.586295 6.490083 5.691590 4.790608 4.831011 21 C 5.583182 6.711412 5.631837 5.594140 5.503942 22 C 4.578871 5.804093 4.552352 5.355456 5.231286 23 C 3.300356 4.418808 3.240938 4.219602 4.191027 24 H 2.694937 3.883306 2.502166 4.493522 4.435859 25 H 5.005601 6.329514 4.931150 6.270651 6.076519 26 H 6.576015 7.764971 6.626296 6.630746 6.490856 27 H 6.581529 7.423214 6.717663 5.395087 5.453943 28 H 5.056254 5.493028 5.209291 3.155991 3.532140 29 C 5.967749 4.350682 5.521248 4.894527 5.807209 30 H 6.050123 4.320850 5.540759 5.529917 6.347218 31 H 6.370576 4.846029 6.199833 4.913021 5.766362 32 H 6.782556 5.192438 6.147727 5.585686 6.575979 33 H 3.829506 2.362248 3.705269 3.025670 3.823080 34 H 5.849512 4.618904 4.981073 4.608998 5.676571 16 17 18 19 20 16 H 0.000000 17 H 1.764665 0.000000 18 C 3.270446 4.036979 0.000000 19 C 3.227751 4.522889 1.408582 0.000000 20 C 4.493077 5.860454 2.448080 1.395193 0.000000 21 C 5.518069 6.662584 2.831902 2.417243 1.396430 22 C 5.551885 6.357279 2.446969 2.782162 2.412466 23 C 4.583269 5.147163 1.406533 2.402536 2.783801 24 H 5.072618 5.279227 2.163280 3.396184 3.871076 25 H 6.555314 7.236181 3.426546 3.869475 3.399875 26 H 6.503104 7.709225 3.918993 3.403654 2.158340 27 H 4.900352 6.445528 3.428200 2.155029 1.087337 28 H 2.595495 4.127806 2.167189 1.088840 2.140467 29 C 5.244705 4.128787 6.647538 7.277827 8.646474 30 H 6.035450 4.736941 7.183823 7.966881 9.328660 31 H 5.189884 4.004650 7.089346 7.624086 9.009951 32 H 5.785283 4.921469 7.090150 7.610449 8.937928 33 H 3.693047 2.361328 4.828795 5.643246 7.021174 34 H 4.661136 4.409655 5.246568 5.646623 6.878072 21 22 23 24 25 21 C 0.000000 22 C 1.395105 0.000000 23 C 2.418417 1.396903 0.000000 24 H 3.394317 2.142569 1.087473 0.000000 25 H 2.156113 1.087333 2.155805 2.460186 0.000000 26 H 1.087091 2.157571 3.405090 4.290423 2.487225 27 H 2.157281 3.399651 3.871119 4.958411 4.301031 28 H 3.393823 3.870765 3.397700 4.310085 4.958094 29 C 9.398942 8.940847 7.622082 7.493905 9.726260 30 H 9.965290 9.372990 8.016730 7.743151 10.074095 31 H 9.847473 9.461064 8.148554 8.076477 10.290484 32 H 9.735845 9.355459 8.092960 8.029085 10.159814 33 H 7.656773 7.096614 5.734926 5.564208 7.856683 34 H 7.665528 7.391816 6.258004 6.361854 8.227386 26 27 28 29 30 26 H 0.000000 27 H 2.487855 0.000000 28 H 4.289184 2.457728 0.000000 29 C 10.466671 9.240132 6.853540 0.000000 30 H 11.039953 10.001009 7.651245 1.098728 0.000000 31 H 10.916351 9.541936 7.099259 1.098716 1.761036 32 H 10.776824 9.466537 7.133913 1.095453 1.774564 33 H 8.743056 7.735368 5.394112 2.202887 2.570894 34 H 8.661143 7.391099 5.238144 2.698061 3.465906 31 32 33 34 31 H 0.000000 32 H 1.774271 0.000000 33 H 2.572496 3.104595 0.000000 34 H 3.470752 2.380525 3.055574 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743450 0.3032577 0.2993404 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9906633855 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000027 -0.000087 -0.000013 Rot= 1.000000 0.000007 0.000004 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938257558 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300032 -0.000510786 0.000314578 2 6 0.000510626 0.000672470 -0.000502621 3 6 -0.000386747 0.000475600 0.000232021 4 1 0.000179490 -0.000626617 -0.000049193 5 6 0.000000775 -0.000000811 -0.000002339 6 1 0.000001807 0.000001392 -0.000004683 7 1 0.000001602 0.000000632 -0.000003808 8 1 0.000001247 -0.000000480 -0.000004721 9 14 -0.000003747 -0.000003054 0.000008634 10 6 -0.000000550 -0.000003742 -0.000002687 11 1 0.000000068 -0.000004209 0.000001763 12 1 0.000000808 -0.000001718 0.000000019 13 1 0.000000471 -0.000002777 -0.000001133 14 6 0.000000585 0.000004227 -0.000000239 15 1 -0.000002149 -0.000001239 0.000004864 16 1 -0.000002100 0.000001513 0.000003641 17 1 -0.000001805 0.000000220 0.000003640 18 6 0.000002916 -0.000000325 -0.000000744 19 6 0.000001714 0.000001457 0.000002291 20 6 -0.000001272 -0.000000496 0.000001029 21 6 -0.000000692 -0.000003002 0.000000747 22 6 -0.000000929 -0.000003247 0.000000840 23 6 -0.000001883 -0.000004069 -0.000000390 24 1 -0.000000614 -0.000004595 -0.000000145 25 1 0.000000331 -0.000005372 0.000000173 26 1 -0.000000606 -0.000003152 0.000001418 27 1 -0.000000744 0.000000572 0.000003152 28 1 -0.000002002 0.000000191 0.000001514 29 6 -0.000000151 0.000002641 -0.000002595 30 1 0.000000946 0.000003347 -0.000001459 31 1 -0.000000329 0.000004392 -0.000000058 32 1 0.000001252 0.000005310 -0.000001919 33 1 0.000000217 0.000001768 0.000000707 34 1 0.000001497 0.000003961 -0.000002296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672470 RMS 0.000149277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511601 RMS 0.000061792 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 48 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.60D-08 DEPred=-1.43D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.33D-03 DXMaxT set to 7.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00060 0.00079 0.00114 0.00254 0.00284 Eigenvalues --- 0.00644 0.01130 0.01204 0.01994 0.02017 Eigenvalues --- 0.02093 0.02135 0.02163 0.02416 0.02500 Eigenvalues --- 0.02523 0.02642 0.02710 0.02787 0.02971 Eigenvalues --- 0.03262 0.03555 0.03816 0.04307 0.04395 Eigenvalues --- 0.04883 0.05166 0.05294 0.05349 0.05434 Eigenvalues --- 0.07014 0.07128 0.08188 0.09257 0.11581 Eigenvalues --- 0.11924 0.12208 0.12394 0.12781 0.13110 Eigenvalues --- 0.13676 0.14025 0.14118 0.14276 0.14664 Eigenvalues --- 0.14838 0.15140 0.15598 0.15816 0.15956 Eigenvalues --- 0.16023 0.16101 0.16189 0.16569 0.16797 Eigenvalues --- 0.17069 0.17984 0.18814 0.19276 0.19508 Eigenvalues --- 0.19757 0.21873 0.22056 0.22154 0.23246 Eigenvalues --- 0.28127 0.31957 0.32021 0.33434 0.33616 Eigenvalues --- 0.33759 0.33801 0.33931 0.33947 0.33987 Eigenvalues --- 0.34044 0.34095 0.34220 0.34373 0.34419 Eigenvalues --- 0.34667 0.34997 0.35117 0.35131 0.35144 Eigenvalues --- 0.35155 0.35200 0.35673 0.36749 0.41448 Eigenvalues --- 0.41557 0.45554 0.45841 0.46793 0.59987 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.15104029D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15768 -0.15478 -0.00290 Iteration 1 RMS(Cart)= 0.00040144 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52595 0.00000 0.00000 0.00000 0.00000 2.52595 R2 2.84096 0.00000 0.00000 0.00000 0.00000 2.84097 R3 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R4 2.86118 0.00000 0.00000 -0.00001 -0.00001 2.86116 R5 2.07012 0.00000 0.00000 0.00000 0.00000 2.07012 R6 2.08739 0.00000 0.00000 0.00000 0.00000 2.08739 R7 2.92794 0.00000 0.00001 0.00000 0.00001 2.92795 R8 3.63015 0.00000 0.00000 0.00000 0.00000 3.63015 R9 2.07519 0.00000 0.00000 0.00000 0.00000 2.07519 R10 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R11 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 R12 3.58179 0.00000 -0.00001 -0.00001 -0.00002 3.58178 R13 3.58392 0.00000 0.00000 0.00001 0.00002 3.58393 R14 3.58812 0.00000 0.00000 0.00000 -0.00001 3.58811 R15 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R16 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995 R17 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R18 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R19 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R20 2.06882 0.00000 0.00000 0.00000 0.00000 2.06883 R21 2.66183 0.00000 0.00000 0.00000 0.00000 2.66184 R22 2.65796 0.00000 0.00000 0.00000 0.00000 2.65796 R23 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63887 0.00000 0.00000 0.00000 0.00000 2.63887 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63976 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05503 0.00000 0.00000 0.00000 0.00000 2.05503 R32 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R33 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 R34 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A1 2.17487 0.00000 0.00000 0.00000 0.00001 2.17488 A2 2.09418 0.00000 0.00000 -0.00001 -0.00001 2.09418 A3 2.01413 0.00000 0.00000 0.00000 0.00000 2.01412 A4 2.25902 0.00000 -0.00001 0.00000 -0.00001 2.25901 A5 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 A6 1.98441 0.00000 0.00001 -0.00001 0.00001 1.98442 A7 1.85824 0.00000 0.00001 -0.00002 0.00000 1.85823 A8 1.91104 -0.00006 -0.00001 -0.00001 -0.00002 1.91102 A9 2.06894 0.00006 0.00000 0.00002 0.00002 2.06896 A10 1.85693 -0.00018 0.00001 -0.00001 0.00000 1.85693 A11 1.80520 0.00017 0.00000 0.00001 0.00001 1.80521 A12 1.94668 0.00000 -0.00001 0.00001 0.00000 1.94668 A13 1.93689 0.00000 -0.00001 0.00000 0.00000 1.93688 A14 1.94853 0.00000 0.00001 -0.00001 0.00000 1.94852 A15 1.93857 0.00000 0.00000 0.00000 0.00000 1.93857 A16 1.87926 0.00000 0.00000 0.00000 0.00000 1.87926 A17 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A18 1.88717 0.00000 0.00000 0.00001 0.00001 1.88718 A19 1.95473 0.00000 -0.00001 0.00001 0.00000 1.95473 A20 1.93853 0.00000 0.00002 -0.00003 -0.00001 1.93851 A21 1.86109 0.00000 0.00000 -0.00001 -0.00001 1.86107 A22 1.92647 0.00000 0.00001 -0.00001 -0.00001 1.92646 A23 1.90262 0.00000 0.00001 0.00003 0.00004 1.90266 A24 1.87730 0.00000 -0.00002 0.00001 -0.00001 1.87729 A25 1.93864 0.00000 0.00000 0.00001 0.00001 1.93865 A26 1.94313 0.00000 0.00000 -0.00003 -0.00002 1.94311 A27 1.95230 0.00000 0.00000 0.00001 0.00001 1.95230 A28 1.87781 0.00000 0.00000 -0.00001 -0.00001 1.87780 A29 1.87840 0.00000 0.00000 0.00000 0.00000 1.87840 A30 1.86994 0.00000 0.00000 0.00002 0.00001 1.86995 A31 1.92655 0.00000 -0.00001 0.00000 -0.00001 1.92654 A32 1.94141 0.00000 -0.00001 0.00000 -0.00001 1.94141 A33 1.96137 0.00000 0.00002 -0.00002 -0.00001 1.96136 A34 1.87376 0.00000 0.00000 0.00001 0.00001 1.87377 A35 1.88500 0.00000 0.00000 0.00000 0.00000 1.88501 A36 1.87230 0.00000 0.00000 0.00001 0.00001 1.87231 A37 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A38 2.13494 0.00000 0.00000 -0.00001 -0.00001 2.13492 A39 2.04511 0.00000 0.00000 0.00001 0.00001 2.04512 A40 2.12319 0.00000 0.00000 0.00000 -0.00001 2.12318 A41 2.09188 0.00000 0.00000 -0.00001 -0.00001 2.09187 A42 2.06811 0.00000 0.00000 0.00001 0.00002 2.06813 A43 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A44 2.09373 0.00000 0.00000 0.00001 0.00001 2.09373 A45 2.09560 0.00000 0.00000 0.00000 -0.00001 2.09559 A46 2.08715 0.00000 0.00000 0.00001 0.00001 2.08715 A47 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09836 A49 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09564 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 A52 2.12200 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A54 2.07083 0.00000 0.00000 0.00001 0.00001 2.07083 A55 1.94401 0.00000 0.00000 -0.00001 -0.00001 1.94400 A56 1.94410 0.00000 0.00000 0.00000 0.00000 1.94410 A57 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A58 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A59 1.88408 0.00000 0.00000 0.00001 0.00000 1.88408 A60 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 D1 -3.12582 0.00013 -0.00001 0.00003 0.00003 -3.12579 D2 -0.00783 -0.00013 0.00002 0.00000 0.00001 -0.00781 D3 0.01247 0.00013 0.00000 0.00003 0.00003 0.01251 D4 3.13047 -0.00013 0.00002 -0.00001 0.00002 3.13048 D5 2.10413 0.00000 0.00002 0.00000 0.00002 2.10415 D6 -2.10592 0.00000 0.00002 0.00000 0.00001 -2.10590 D7 -0.00114 0.00000 0.00002 0.00000 0.00002 -0.00112 D8 -1.03430 0.00000 0.00001 0.00000 0.00001 -1.03429 D9 1.03884 0.00000 0.00001 0.00000 0.00001 1.03885 D10 -3.13957 0.00000 0.00001 0.00000 0.00001 -3.13956 D11 -2.18166 -0.00051 0.00000 0.00000 0.00000 -2.18166 D12 2.10072 -0.00027 -0.00001 0.00003 0.00001 2.10074 D13 -0.15916 -0.00026 0.00001 0.00001 0.00002 -0.15914 D14 0.98292 -0.00025 -0.00002 0.00004 0.00002 0.98294 D15 -1.01788 -0.00001 -0.00003 0.00006 0.00003 -1.01785 D16 3.00542 -0.00001 -0.00001 0.00005 0.00003 3.00546 D17 0.91830 -0.00005 0.00001 -0.00003 -0.00002 0.91828 D18 3.01491 -0.00005 0.00001 -0.00003 -0.00002 3.01489 D19 -1.16044 -0.00005 0.00001 -0.00002 -0.00001 -1.16046 D20 -1.08333 0.00008 -0.00001 0.00000 -0.00001 -1.08334 D21 1.01327 0.00008 -0.00001 0.00000 -0.00001 1.01326 D22 3.12111 0.00008 0.00000 0.00001 0.00000 3.12111 D23 -3.04002 -0.00002 -0.00001 -0.00001 -0.00001 -3.04004 D24 -0.94342 -0.00002 -0.00001 -0.00001 -0.00002 -0.94344 D25 1.16442 -0.00002 0.00000 0.00000 -0.00001 1.16441 D26 1.19652 -0.00006 0.00001 -0.00001 -0.00001 1.19652 D27 -0.96637 -0.00006 -0.00001 0.00002 0.00001 -0.96636 D28 -3.00679 -0.00006 0.00001 0.00003 0.00003 -3.00676 D29 -3.03599 0.00009 0.00002 -0.00002 0.00001 -3.03598 D30 1.08430 0.00009 0.00001 0.00001 0.00002 1.08432 D31 -0.95611 0.00009 0.00002 0.00002 0.00004 -0.95607 D32 -1.04690 -0.00003 0.00003 -0.00002 0.00001 -1.04689 D33 3.07339 -0.00003 0.00001 0.00001 0.00002 3.07341 D34 1.03298 -0.00003 0.00002 0.00002 0.00004 1.03302 D35 3.07873 0.00000 0.00001 -0.00016 -0.00015 3.07858 D36 -1.11212 0.00000 0.00002 -0.00019 -0.00017 -1.11229 D37 0.97946 0.00000 0.00001 -0.00018 -0.00016 0.97930 D38 -1.03482 0.00000 0.00003 -0.00020 -0.00017 -1.03499 D39 1.05751 0.00000 0.00004 -0.00023 -0.00019 1.05733 D40 -3.13409 0.00000 0.00003 -0.00022 -0.00018 -3.13428 D41 1.02350 0.00000 0.00002 -0.00018 -0.00016 1.02334 D42 3.11583 0.00000 0.00003 -0.00020 -0.00018 3.11566 D43 -1.07578 0.00000 0.00002 -0.00019 -0.00017 -1.07595 D44 -3.05922 0.00000 0.00010 -0.00008 0.00002 -3.05920 D45 -0.98110 0.00000 0.00009 -0.00007 0.00002 -0.98108 D46 1.11852 0.00000 0.00010 -0.00007 0.00003 1.11854 D47 1.04505 0.00000 0.00010 -0.00007 0.00003 1.04508 D48 3.12318 0.00000 0.00008 -0.00006 0.00003 3.12320 D49 -1.06039 0.00000 0.00009 -0.00006 0.00004 -1.06035 D50 -1.02876 0.00000 0.00010 -0.00010 -0.00001 -1.02876 D51 1.04937 0.00000 0.00008 -0.00009 -0.00001 1.04936 D52 -3.13420 0.00000 0.00009 -0.00009 0.00000 -3.13420 D53 1.19877 0.00000 -0.00017 -0.00044 -0.00061 1.19816 D54 -1.94203 0.00000 -0.00020 -0.00047 -0.00067 -1.94270 D55 -2.97096 0.00000 -0.00018 -0.00041 -0.00060 -2.97156 D56 0.17143 0.00000 -0.00021 -0.00045 -0.00066 0.17077 D57 -0.88191 0.00000 -0.00018 -0.00040 -0.00059 -0.88250 D58 2.26048 0.00000 -0.00021 -0.00044 -0.00065 2.25983 D59 -3.13882 0.00000 -0.00003 -0.00004 -0.00007 -3.13889 D60 0.00685 0.00000 -0.00004 -0.00005 -0.00009 0.00676 D61 0.00201 0.00000 0.00000 -0.00001 -0.00001 0.00201 D62 -3.13550 0.00000 -0.00001 -0.00002 -0.00003 -3.13553 D63 3.14001 0.00000 0.00003 0.00004 0.00008 3.14008 D64 -0.00400 0.00000 0.00003 0.00005 0.00008 -0.00392 D65 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 D66 3.13837 0.00000 0.00001 0.00001 0.00002 3.13839 D67 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D68 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D69 3.13571 0.00000 0.00000 0.00002 0.00002 3.13573 D70 -0.00330 0.00000 0.00000 0.00001 0.00002 -0.00328 D71 0.00043 0.00000 0.00001 0.00000 0.00001 0.00044 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13944 0.00000 0.00000 0.00000 0.00001 3.13944 D74 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00081 D75 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D76 -3.13986 0.00000 -0.00001 -0.00001 -0.00001 -3.13987 D77 3.14098 0.00000 0.00000 0.00001 0.00001 3.14099 D78 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D79 -0.00054 0.00000 0.00000 -0.00001 -0.00001 -0.00055 D80 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 D81 3.14006 0.00000 0.00000 0.00000 0.00000 3.14007 D82 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002064 0.001800 NO RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.377983D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3367 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5141 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0955 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1046 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5494 -DE/DX = 0.0 ! ! R8 R(3,9) 1.921 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8954 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8965 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8988 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0954 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0948 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6111 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.9878 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.4009 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.4324 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.8572 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.6984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.4691 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.4943 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 118.5417 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.3943 -DE/DX = -0.0002 ! ! A11 A(4,3,9) 103.4304 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 111.5365 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9753 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.6423 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.0722 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6736 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1624 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.127 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.9979 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.0693 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.6324 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.3786 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.0122 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.5612 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.0761 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.3332 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.8585 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5905 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6244 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1396 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.3831 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.2347 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.378 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3586 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0028 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2749 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5012 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3229 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1759 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6498 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8558 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.494 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9694 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9617 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0688 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5847 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1877 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2276 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0383 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0713 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8904 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5818 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7684 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6496 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3835 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3887 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.445 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5284 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9496 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9244 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.0963 -DE/DX = 0.0001 ! ! D2 D(29,1,2,34) -0.4484 -DE/DX = -0.0001 ! ! D3 D(33,1,2,3) 0.7147 -DE/DX = 0.0001 ! ! D4 D(33,1,2,34) 179.3625 -DE/DX = -0.0001 ! ! D5 D(2,1,29,30) 120.5576 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.6601 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.0655 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.2611 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.5212 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.8842 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -125.0 -DE/DX = -0.0005 ! ! D12 D(1,2,3,5) 120.3626 -DE/DX = -0.0003 ! ! D13 D(1,2,3,9) -9.1193 -DE/DX = -0.0003 ! ! D14 D(34,2,3,4) 56.3174 -DE/DX = -0.0003 ! ! D15 D(34,2,3,5) -58.32 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 172.1981 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.615 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 172.7417 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -66.4884 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -62.0704 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 58.0563 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 178.8262 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -174.1805 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.0538 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 66.7161 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 68.5558 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -55.3691 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -172.2763 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -173.9492 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 62.1259 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -54.7813 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -59.9827 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 176.0924 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 59.1852 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 176.3984 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -63.7196 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 56.119 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.2909 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.5911 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.5704 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.642 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.5239 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.6375 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -175.2806 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.2129 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 64.0863 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.8771 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.9448 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.756 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.9435 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.1242 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.5766 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 68.6842 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -111.27 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.2237 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 9.8221 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -50.5299 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 129.5158 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8411 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.3927 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1154 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6508 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9091 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2291 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.0466 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8152 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1065 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9584 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6627 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1891 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0249 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8977 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8765 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0461 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0424 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9008 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.965 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0218 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0309 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8943 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9124 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0491 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01141781 RMS(Int)= 0.00513967 Iteration 2 RMS(Cart)= 0.00010058 RMS(Int)= 0.00513946 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00513946 Iteration 1 RMS(Cart)= 0.00694910 RMS(Int)= 0.00313753 Iteration 2 RMS(Cart)= 0.00423440 RMS(Int)= 0.00349069 Iteration 3 RMS(Cart)= 0.00258202 RMS(Int)= 0.00398940 Iteration 4 RMS(Cart)= 0.00157516 RMS(Int)= 0.00436467 Iteration 5 RMS(Cart)= 0.00096120 RMS(Int)= 0.00461344 Iteration 6 RMS(Cart)= 0.00058665 RMS(Int)= 0.00477143 Iteration 7 RMS(Cart)= 0.00035809 RMS(Int)= 0.00486992 Iteration 8 RMS(Cart)= 0.00021859 RMS(Int)= 0.00493076 Iteration 9 RMS(Cart)= 0.00013344 RMS(Int)= 0.00496815 Iteration 10 RMS(Cart)= 0.00008146 RMS(Int)= 0.00499108 Iteration 11 RMS(Cart)= 0.00004973 RMS(Int)= 0.00500511 Iteration 12 RMS(Cart)= 0.00003036 RMS(Int)= 0.00501368 Iteration 13 RMS(Cart)= 0.00001853 RMS(Int)= 0.00501892 Iteration 14 RMS(Cart)= 0.00001132 RMS(Int)= 0.00502212 Iteration 15 RMS(Cart)= 0.00000691 RMS(Int)= 0.00502408 Iteration 16 RMS(Cart)= 0.00000422 RMS(Int)= 0.00502527 Iteration 17 RMS(Cart)= 0.00000257 RMS(Int)= 0.00502600 Iteration 18 RMS(Cart)= 0.00000157 RMS(Int)= 0.00502645 Iteration 19 RMS(Cart)= 0.00000096 RMS(Int)= 0.00502672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552864 0.515261 0.572429 2 6 0 0.615166 -0.085346 0.821272 3 6 0 1.553047 0.085599 1.997514 4 1 0 2.515983 0.432973 1.582353 5 6 0 1.790240 -1.279372 2.691243 6 1 0 2.120910 -2.036038 1.967337 7 1 0 2.556000 -1.208420 3.471377 8 1 0 0.868062 -1.653156 3.151450 9 14 0 1.155933 1.465396 3.273712 10 6 0 -0.396434 1.070011 4.286806 11 1 0 -0.572899 1.834749 5.052636 12 1 0 -1.287111 1.026867 3.650664 13 1 0 -0.316000 0.102569 4.796130 14 6 0 0.977418 3.150672 2.422330 15 1 0 0.834424 3.941939 3.167863 16 1 0 1.876304 3.402058 1.846728 17 1 0 0.129467 3.180385 1.730494 18 6 0 2.648029 1.569628 4.443352 19 6 0 3.887857 2.051001 3.979431 20 6 0 5.000489 2.134775 4.817049 21 6 0 4.900020 1.737886 6.152121 22 6 0 3.683432 1.258701 6.638560 23 6 0 2.575232 1.177104 5.792044 24 1 0 1.637586 0.801865 6.195307 25 1 0 3.595907 0.949024 7.677184 26 1 0 5.764252 1.803216 6.808330 27 1 0 5.944338 2.511325 4.430185 28 1 0 3.991633 2.372114 2.944201 29 6 0 -1.398333 0.267010 -0.645662 30 1 0 -2.396630 -0.101696 -0.372095 31 1 0 -1.552929 1.190229 -1.221082 32 1 0 -0.936201 -0.471145 -1.310243 33 1 0 -0.954525 1.239705 1.280379 34 1 0 0.976071 -0.796263 0.070015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336766 0.000000 3 C 2.578825 1.514065 0.000000 4 H 3.231801 2.112109 1.104659 0.000000 5 C 3.633210 2.510635 1.549408 2.165286 0.000000 6 H 3.950185 2.717707 2.196525 2.529884 1.098147 7 H 4.586939 3.471482 2.202877 2.502835 1.095459 8 H 3.656832 2.819879 2.196371 3.087012 1.096321 9 Si 3.334617 2.951558 1.920994 2.403399 2.876693 10 C 3.758832 3.790529 3.163921 4.025177 3.584266 11 H 4.670515 4.796114 4.112535 4.852735 4.567095 12 H 3.205681 3.586242 3.418390 4.369685 3.963498 13 H 4.250420 4.086793 3.365394 4.296238 3.282767 14 C 3.565009 3.628558 3.147458 3.233981 4.512016 15 H 4.516964 4.666218 4.093592 4.201705 5.329431 16 H 3.982247 3.847599 3.335586 3.048697 4.757773 17 H 2.984891 3.424557 3.416956 3.642208 4.854961 18 C 5.132392 4.471123 3.063242 3.081354 3.452895 19 C 5.803978 5.024784 3.638974 3.200943 4.141353 20 C 7.174911 6.334527 4.902423 4.419521 5.145984 21 C 7.896944 7.078284 5.585073 5.316880 5.545472 22 C 7.436186 6.712792 5.239658 5.254522 5.060366 23 C 6.121062 5.490375 4.078566 4.275364 4.033045 24 H 6.041272 5.541908 4.259301 4.710308 4.078396 25 H 8.238810 7.547071 6.097330 6.211241 5.752025 26 H 8.969462 8.119399 6.620303 6.303940 6.499656 27 H 7.815381 6.940248 5.575434 4.917654 5.886411 28 H 5.452124 4.684706 3.474344 2.791495 4.271237 29 C 1.503394 2.515994 3.966099 4.507046 4.867570 30 H 2.161535 3.239645 4.609781 5.314085 5.319853 31 H 2.161571 3.240206 4.607239 4.998872 5.708064 32 H 2.159721 2.664382 4.177030 4.593703 4.909032 33 H 1.089653 2.104868 2.852045 3.575812 3.983719 34 H 2.076092 1.095464 2.196778 2.483851 2.786952 6 7 8 9 10 6 H 0.000000 7 H 1.770986 0.000000 8 H 1.765885 1.774621 0.000000 9 Si 3.859772 3.024657 3.134196 0.000000 10 C 4.622174 3.817464 3.209926 1.895397 0.000000 11 H 5.635483 4.642334 4.225679 2.507958 1.096568 12 H 4.881556 4.449511 3.475127 2.510551 1.095374 13 H 4.302818 3.423747 2.681333 2.518262 1.096278 14 C 5.330719 4.753325 4.860077 1.896543 3.113340 15 H 6.231575 5.438946 5.595221 2.499568 3.318887 16 H 5.444931 4.935380 5.317335 2.511151 4.069123 17 H 5.588651 5.308516 5.091932 2.525142 3.356334 18 C 4.405603 2.944614 3.901747 1.898756 3.089154 19 C 4.886155 3.557497 4.850309 2.881732 4.405901 20 C 5.814510 4.354688 5.848042 4.196495 5.526450 21 C 6.283182 4.621854 6.062993 4.730505 5.654899 22 C 5.925969 4.169993 5.344639 4.213452 4.712925 23 C 5.015882 3.328151 4.230548 2.905085 3.332867 24 H 5.114980 3.507780 3.985519 3.034465 2.802056 25 H 6.609733 4.839916 5.890225 5.060700 5.239092 26 H 7.172799 5.522508 7.020824 5.817582 6.696994 27 H 6.431387 5.122173 6.689294 5.035893 6.504101 28 H 4.887297 3.893479 5.099260 2.995315 4.770030 29 C 4.951451 5.896071 4.820959 4.829275 5.096847 30 H 5.442682 6.365976 5.047832 5.326198 5.203752 31 H 5.837114 6.682513 5.750224 5.255171 5.629277 32 H 4.747351 5.966819 4.955726 5.398134 5.830391 33 H 4.545405 4.808073 3.897612 2.911760 3.062493 34 H 2.539198 3.772971 3.200183 3.925700 4.811244 11 12 13 14 15 11 H 0.000000 12 H 1.768700 0.000000 13 H 1.769814 1.763371 0.000000 14 C 3.324703 3.338779 4.074161 0.000000 15 H 3.158034 3.637534 4.326140 1.096526 0.000000 16 H 4.328152 4.347748 4.938805 1.096590 1.767027 17 H 3.652490 3.214248 4.366866 1.094779 1.772839 18 C 3.288752 4.050713 3.325986 3.061891 3.247137 19 C 4.593133 5.285568 4.704869 3.479151 3.682084 20 C 5.586427 6.490133 5.691692 4.790806 4.831331 21 C 5.583107 6.711440 5.632037 5.594114 5.503882 22 C 4.578574 5.804100 4.552653 5.355246 5.230904 23 C 3.299992 4.418798 3.241248 4.219354 4.190591 24 H 2.694214 3.883258 2.502641 4.493114 4.435149 25 H 5.005167 6.329518 4.931529 6.270345 6.075962 26 H 6.575936 7.765005 6.626509 6.630718 6.490789 27 H 6.581761 7.423283 6.717727 5.395419 5.454479 28 H 5.056601 5.493080 5.209240 3.156580 3.533037 29 C 5.967391 4.364421 5.550818 4.834489 5.747458 30 H 6.041815 4.322878 5.575060 5.456273 6.270725 31 H 6.382429 4.881726 6.238576 4.849788 5.703875 32 H 6.777563 5.194013 6.164542 5.541805 6.531757 33 H 3.837922 2.402949 3.749840 2.947585 3.750334 34 H 5.843633 4.611598 4.981316 4.594746 5.662798 16 17 18 19 20 16 H 0.000000 17 H 1.764678 0.000000 18 C 3.270447 4.036991 0.000000 19 C 3.228022 4.523132 1.408587 0.000000 20 C 4.493256 5.860630 2.448083 1.395196 0.000000 21 C 5.518038 6.662565 2.831901 2.417250 1.396436 22 C 5.551698 6.357095 2.446972 2.782175 2.412477 23 C 4.583060 5.146950 1.406536 2.402550 2.783814 24 H 5.072290 5.278858 2.163284 3.396198 3.871092 25 H 6.555046 7.235904 3.426557 3.869492 3.399887 26 H 6.503071 7.709204 3.918996 3.403664 2.158348 27 H 4.900669 6.445828 3.428210 2.155039 1.087339 28 H 2.596122 4.128283 2.167190 1.088845 2.140486 29 C 5.173373 4.058084 6.630832 7.246925 8.618276 30 H 5.954614 4.644793 7.171502 7.941326 9.308404 31 H 5.105221 3.937382 7.062422 7.575514 8.960941 32 H 5.733964 4.869846 7.079217 7.590349 8.920696 33 H 3.606954 2.268013 4.805377 5.602834 6.983651 34 H 4.646830 4.391772 5.245852 5.645258 6.879045 21 22 23 24 25 21 C 0.000000 22 C 1.395108 0.000000 23 C 2.418423 1.396910 0.000000 24 H 3.394329 2.142582 1.087476 0.000000 25 H 2.156115 1.087336 2.155818 2.460211 0.000000 26 H 1.087095 2.157575 3.405100 4.290440 2.487222 27 H 2.157284 3.399660 3.871135 4.958429 4.301037 28 H 3.393842 3.870783 3.397712 4.310093 4.958116 29 C 9.383101 8.936872 7.619813 7.503448 9.730229 30 H 9.959446 9.379079 8.021929 7.760289 10.089867 31 H 9.813491 9.444477 8.137924 8.082885 10.283376 32 H 9.727701 9.355044 8.092549 8.036056 10.165172 33 H 7.632677 7.086686 5.728719 5.573801 7.855574 34 H 7.668853 7.395841 6.260439 6.364810 8.232775 26 27 28 29 30 26 H 0.000000 27 H 2.487856 0.000000 28 H 4.289209 2.457760 0.000000 29 C 10.451056 9.204129 6.809576 0.000000 30 H 11.035724 9.973040 7.611009 1.098808 0.000000 31 H 10.880641 9.481093 7.034813 1.098791 1.761159 32 H 10.769402 9.444017 7.104081 1.095494 1.774673 33 H 8.718816 7.689773 5.339957 2.202892 2.570932 34 H 8.665383 7.391542 5.233849 2.698248 3.471742 31 32 33 34 31 H 0.000000 32 H 1.774392 0.000000 33 H 2.572516 3.104619 0.000000 34 H 3.465389 2.380672 3.055707 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2719023 0.3038215 0.3002556 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.4423324673 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002165 -0.008688 0.001765 Rot= 1.000000 0.000026 -0.000222 -0.000495 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937906586 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659409 -0.001090201 0.000553344 2 6 0.002018347 0.001702803 -0.001841320 3 6 -0.002732930 0.003540537 0.001898285 4 1 0.001301648 -0.004006343 -0.000372014 5 6 0.001412117 0.000958941 -0.001665667 6 1 0.000035047 -0.000131300 0.000015527 7 1 -0.000025383 -0.000034247 -0.000035207 8 1 -0.000054510 0.000367040 -0.000158250 9 14 -0.000848712 -0.000485506 0.000933478 10 6 -0.000023675 0.000247620 0.000140713 11 1 -0.000096268 -0.000032033 0.000053381 12 1 0.000013311 -0.000034448 -0.000113787 13 1 0.000029152 0.000003227 -0.000001743 14 6 0.000052639 0.000143889 -0.000005404 15 1 0.000072752 -0.000013875 0.000036301 16 1 0.000002942 0.000065670 -0.000034835 17 1 0.000274489 0.000289632 0.000231023 18 6 0.000022685 0.000063633 -0.000058342 19 6 -0.000001070 -0.000026155 0.000050008 20 6 0.000014115 0.000002518 -0.000005123 21 6 0.000004975 0.000005231 -0.000006947 22 6 -0.000007103 -0.000005112 -0.000011504 23 6 0.000006637 -0.000018649 0.000013588 24 1 -0.000002140 0.000002676 -0.000016412 25 1 -0.000001021 -0.000005094 -0.000001864 26 1 -0.000002635 -0.000001126 -0.000002568 27 1 -0.000000022 -0.000000914 0.000004082 28 1 0.000018974 0.000014891 -0.000005826 29 6 -0.000004020 -0.000045925 -0.000025903 30 1 0.000060400 0.000027377 -0.000023238 31 1 0.000006577 -0.000014182 0.000035003 32 1 -0.000019319 0.000029131 0.000011884 33 1 -0.000273769 -0.000577286 -0.000040048 34 1 -0.000594821 -0.000942423 0.000449385 ------------------------------------------------------------------- Cartesian Forces: Max 0.004006343 RMS 0.000790386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628187 RMS 0.000459351 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00060 0.00079 0.00114 0.00254 0.00284 Eigenvalues --- 0.00643 0.01131 0.01205 0.01994 0.02017 Eigenvalues --- 0.02093 0.02135 0.02163 0.02416 0.02500 Eigenvalues --- 0.02523 0.02642 0.02708 0.02784 0.02971 Eigenvalues --- 0.03262 0.03555 0.03821 0.04317 0.04392 Eigenvalues --- 0.04884 0.05159 0.05293 0.05350 0.05433 Eigenvalues --- 0.07014 0.07128 0.08187 0.09264 0.11579 Eigenvalues --- 0.11925 0.12210 0.12395 0.12784 0.13111 Eigenvalues --- 0.13670 0.14024 0.14119 0.14264 0.14667 Eigenvalues --- 0.14841 0.15138 0.15597 0.15817 0.15955 Eigenvalues --- 0.16023 0.16100 0.16189 0.16565 0.16799 Eigenvalues --- 0.17070 0.17982 0.18816 0.19274 0.19509 Eigenvalues --- 0.19756 0.21871 0.22055 0.22148 0.23246 Eigenvalues --- 0.28136 0.31957 0.32021 0.33434 0.33616 Eigenvalues --- 0.33760 0.33801 0.33932 0.33946 0.33987 Eigenvalues --- 0.34044 0.34095 0.34220 0.34373 0.34419 Eigenvalues --- 0.34667 0.34997 0.35117 0.35131 0.35144 Eigenvalues --- 0.35155 0.35200 0.35673 0.36750 0.41448 Eigenvalues --- 0.41557 0.45554 0.45841 0.46793 0.59988 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.33497686D-04 EMin= 6.02571677D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03788832 RMS(Int)= 0.00046453 Iteration 2 RMS(Cart)= 0.00070586 RMS(Int)= 0.00005431 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00005431 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52612 -0.00008 0.00000 -0.00028 -0.00028 2.52585 R2 2.84100 -0.00002 0.00000 0.00002 0.00002 2.84103 R3 2.05915 -0.00031 0.00000 -0.00047 -0.00047 2.05867 R4 2.86117 0.00045 0.00000 0.00029 0.00029 2.86145 R5 2.07013 0.00011 0.00000 0.00038 0.00038 2.07051 R6 2.08750 0.00001 0.00000 0.00044 0.00044 2.08794 R7 2.92796 -0.00163 0.00000 -0.00065 -0.00065 2.92730 R8 3.63015 0.00106 0.00000 0.00051 0.00051 3.63066 R9 2.07520 0.00009 0.00000 0.00010 0.00010 2.07530 R10 2.07012 -0.00004 0.00000 -0.00039 -0.00039 2.06973 R11 2.07175 -0.00014 0.00000 0.00026 0.00026 2.07201 R12 3.58178 0.00006 0.00000 -0.00091 -0.00091 3.58087 R13 3.58395 0.00029 0.00000 0.00104 0.00104 3.58499 R14 3.58813 0.00001 0.00000 -0.00009 -0.00009 3.58804 R15 2.07221 0.00003 0.00000 -0.00009 -0.00009 2.07212 R16 2.06996 0.00006 0.00000 0.00003 0.00003 2.06999 R17 2.07167 0.00000 0.00000 0.00004 0.00004 2.07170 R18 2.07213 0.00000 0.00000 0.00008 0.00008 2.07222 R19 2.07225 0.00004 0.00000 0.00010 0.00010 2.07236 R20 2.06883 -0.00035 0.00000 -0.00022 -0.00022 2.06862 R21 2.66184 0.00002 0.00000 0.00001 0.00001 2.66185 R22 2.65797 -0.00001 0.00000 -0.00003 -0.00003 2.65793 R23 2.63654 0.00000 0.00000 0.00005 0.00005 2.63658 R24 2.05762 0.00001 0.00000 0.00000 0.00000 2.05762 R25 2.63888 -0.00002 0.00000 -0.00003 -0.00003 2.63886 R26 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05477 R27 2.63637 0.00001 0.00000 0.00002 0.00002 2.63639 R28 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05431 R29 2.63978 -0.00001 0.00000 -0.00003 -0.00003 2.63975 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05475 R31 2.05503 -0.00001 0.00000 0.00001 0.00001 2.05504 R32 2.07645 -0.00007 0.00000 -0.00014 -0.00014 2.07630 R33 2.07641 -0.00004 0.00000 -0.00012 -0.00012 2.07629 R34 2.07018 -0.00003 0.00000 -0.00005 -0.00005 2.07013 A1 2.17490 -0.00018 0.00000 -0.00079 -0.00079 2.17411 A2 2.09422 0.00026 0.00000 0.00135 0.00135 2.09557 A3 2.01406 -0.00008 0.00000 -0.00056 -0.00056 2.01350 A4 2.25899 0.00110 0.00000 0.00421 0.00410 2.26309 A5 2.03956 -0.00061 0.00000 -0.00119 -0.00131 2.03826 A6 1.98446 -0.00047 0.00000 -0.00254 -0.00265 1.98181 A7 1.85824 0.00007 0.00000 0.00137 0.00078 1.85903 A8 1.92112 -0.00126 0.00000 -0.01191 -0.01195 1.90916 A9 2.05913 0.00151 0.00000 0.01070 0.01059 2.06972 A10 1.88794 -0.00159 0.00000 -0.02807 -0.02809 1.85985 A11 1.77625 0.00116 0.00000 0.02969 0.02960 1.80584 A12 1.94654 0.00002 0.00000 -0.00248 -0.00237 1.94418 A13 1.93688 0.00025 0.00000 -0.00054 -0.00054 1.93634 A14 1.94852 0.00011 0.00000 0.00133 0.00133 1.94985 A15 1.93857 -0.00060 0.00000 -0.00001 -0.00001 1.93856 A16 1.87926 -0.00009 0.00000 0.00012 0.00012 1.87938 A17 1.87034 0.00015 0.00000 -0.00030 -0.00030 1.87004 A18 1.88718 0.00019 0.00000 -0.00066 -0.00066 1.88652 A19 1.95473 -0.00005 0.00000 -0.00427 -0.00427 1.95046 A20 1.93851 0.00042 0.00000 0.00419 0.00419 1.94271 A21 1.86107 -0.00018 0.00000 0.00127 0.00128 1.86235 A22 1.92647 -0.00005 0.00000 0.00152 0.00152 1.92799 A23 1.90266 0.00020 0.00000 0.00234 0.00234 1.90500 A24 1.87729 -0.00036 0.00000 -0.00515 -0.00515 1.87214 A25 1.93865 0.00020 0.00000 0.00197 0.00197 1.94062 A26 1.94311 -0.00016 0.00000 -0.00201 -0.00201 1.94109 A27 1.95231 -0.00005 0.00000 -0.00089 -0.00089 1.95141 A28 1.87780 0.00000 0.00000 0.00104 0.00104 1.87885 A29 1.87840 -0.00005 0.00000 0.00024 0.00024 1.87863 A30 1.86995 0.00006 0.00000 -0.00029 -0.00029 1.86966 A31 1.92654 -0.00016 0.00000 -0.00222 -0.00222 1.92432 A32 1.94141 0.00003 0.00000 -0.00096 -0.00097 1.94044 A33 1.96136 0.00043 0.00000 0.00493 0.00493 1.96629 A34 1.87376 -0.00002 0.00000 -0.00068 -0.00068 1.87308 A35 1.88501 -0.00013 0.00000 -0.00101 -0.00101 1.88400 A36 1.87231 -0.00016 0.00000 -0.00024 -0.00024 1.87207 A37 2.10314 0.00006 0.00000 -0.00018 -0.00018 2.10296 A38 2.13492 -0.00005 0.00000 0.00019 0.00019 2.13511 A39 2.04512 -0.00002 0.00000 0.00000 0.00000 2.04511 A40 2.12318 0.00002 0.00000 -0.00001 -0.00001 2.12317 A41 2.09187 0.00001 0.00000 0.00017 0.00017 2.09203 A42 2.06813 -0.00003 0.00000 -0.00015 -0.00015 2.06798 A43 2.09386 -0.00001 0.00000 0.00002 0.00002 2.09387 A44 2.09373 0.00001 0.00000 -0.00007 -0.00007 2.09366 A45 2.09559 0.00000 0.00000 0.00006 0.00006 2.09565 A46 2.08715 0.00000 0.00000 -0.00004 -0.00004 2.08712 A47 2.09767 0.00000 0.00000 0.00002 0.00002 2.09768 A48 2.09836 0.00000 0.00000 0.00002 0.00002 2.09838 A49 2.09506 0.00001 0.00000 0.00003 0.00003 2.09509 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09564 A51 2.09249 -0.00001 0.00000 -0.00004 -0.00004 2.09245 A52 2.12200 0.00001 0.00000 0.00000 0.00000 2.12200 A53 2.09035 -0.00002 0.00000 -0.00010 -0.00010 2.09025 A54 2.07083 0.00001 0.00000 0.00010 0.00010 2.07093 A55 1.94402 0.00001 0.00000 0.00022 0.00022 1.94424 A56 1.94409 -0.00003 0.00000 -0.00033 -0.00033 1.94376 A57 1.94502 0.00002 0.00000 0.00026 0.00026 1.94528 A58 1.85927 0.00000 0.00000 -0.00001 -0.00001 1.85926 A59 1.88410 -0.00001 0.00000 0.00005 0.00005 1.88415 A60 1.88368 0.00001 0.00000 -0.00021 -0.00021 1.88347 D1 3.13488 0.00046 0.00000 0.00997 0.00997 -3.13833 D2 0.01470 -0.00076 0.00000 -0.02019 -0.02019 -0.00550 D3 -0.01000 0.00026 0.00000 0.00982 0.00982 -0.00018 D4 -3.13019 -0.00096 0.00000 -0.02034 -0.02034 3.13265 D5 2.10414 -0.00009 0.00000 0.00253 0.00253 2.10666 D6 -2.10590 -0.00010 0.00000 0.00244 0.00244 -2.10346 D7 -0.00112 -0.00010 0.00000 0.00213 0.00213 0.00100 D8 -1.03430 0.00010 0.00000 0.00266 0.00266 -1.03163 D9 1.03885 0.00009 0.00000 0.00258 0.00258 1.04143 D10 -3.13956 0.00009 0.00000 0.00227 0.00227 -3.13729 D11 -2.09440 -0.00263 0.00000 0.00000 0.00000 -2.09440 D12 2.14646 -0.00013 0.00000 0.03864 0.03863 2.18508 D13 -0.11432 -0.00028 0.00000 0.04429 0.04431 -0.07001 D14 1.02634 -0.00144 0.00000 0.02939 0.02939 1.05573 D15 -1.01599 0.00106 0.00000 0.06803 0.06801 -0.94798 D16 3.00642 0.00090 0.00000 0.07368 0.07369 3.08011 D17 0.92725 -0.00090 0.00000 -0.00984 -0.00977 0.91748 D18 3.02385 -0.00077 0.00000 -0.00916 -0.00910 3.01476 D19 -1.15149 -0.00086 0.00000 -0.00910 -0.00903 -1.16053 D20 -1.09649 0.00061 0.00000 0.01088 0.01079 -1.08570 D21 1.00011 0.00074 0.00000 0.01156 0.01146 1.01158 D22 3.10796 0.00064 0.00000 0.01162 0.01153 3.11948 D23 -3.03588 0.00010 0.00000 -0.00768 -0.00766 -3.04354 D24 -0.93928 0.00023 0.00000 -0.00701 -0.00698 -0.94626 D25 1.16857 0.00013 0.00000 -0.00695 -0.00692 1.16164 D26 1.20697 -0.00088 0.00000 -0.04163 -0.04173 1.16524 D27 -0.95591 -0.00109 0.00000 -0.04360 -0.04369 -0.99960 D28 -2.99630 -0.00078 0.00000 -0.04041 -0.04050 -3.03681 D29 -3.05134 0.00075 0.00000 -0.01412 -0.01402 -3.06536 D30 1.06896 0.00054 0.00000 -0.01608 -0.01598 1.05299 D31 -0.97143 0.00085 0.00000 -0.01289 -0.01279 -0.98422 D32 -1.04196 -0.00046 0.00000 -0.03166 -0.03167 -1.07363 D33 3.07834 -0.00067 0.00000 -0.03363 -0.03363 3.04471 D34 1.03795 -0.00036 0.00000 -0.03044 -0.03044 1.00750 D35 3.07858 -0.00018 0.00000 0.01096 0.01096 3.08954 D36 -1.11229 -0.00015 0.00000 0.01226 0.01226 -1.10003 D37 0.97930 -0.00022 0.00000 0.00990 0.00991 0.98921 D38 -1.03500 0.00029 0.00000 0.01444 0.01443 -1.02056 D39 1.05732 0.00032 0.00000 0.01573 0.01573 1.07306 D40 -3.13428 0.00025 0.00000 0.01338 0.01338 -3.12090 D41 1.02334 -0.00006 0.00000 0.01047 0.01047 1.03380 D42 3.11566 -0.00003 0.00000 0.01177 0.01177 3.12742 D43 -1.07594 -0.00009 0.00000 0.00941 0.00941 -1.06653 D44 -3.05920 0.00021 0.00000 0.01185 0.01186 -3.04735 D45 -0.98109 0.00010 0.00000 0.00894 0.00895 -0.97214 D46 1.11854 0.00020 0.00000 0.01136 0.01136 1.12990 D47 1.04509 0.00001 0.00000 0.01324 0.01324 1.05832 D48 3.12320 -0.00011 0.00000 0.01033 0.01033 3.13353 D49 -1.06035 0.00000 0.00000 0.01275 0.01275 -1.04761 D50 -1.02876 0.00001 0.00000 0.01264 0.01264 -1.01613 D51 1.04935 -0.00010 0.00000 0.00973 0.00973 1.05908 D52 -3.13420 0.00000 0.00000 0.01215 0.01215 -3.12206 D53 1.19816 0.00009 0.00000 -0.00243 -0.00243 1.19573 D54 -1.94270 0.00008 0.00000 -0.00432 -0.00432 -1.94702 D55 -2.97156 0.00003 0.00000 -0.00548 -0.00548 -2.97704 D56 0.17077 0.00003 0.00000 -0.00738 -0.00738 0.16339 D57 -0.88250 -0.00012 0.00000 -0.00533 -0.00533 -0.88783 D58 2.25983 -0.00012 0.00000 -0.00723 -0.00723 2.25260 D59 -3.13889 -0.00001 0.00000 -0.00175 -0.00175 -3.14064 D60 0.00676 0.00000 0.00000 -0.00173 -0.00173 0.00503 D61 0.00201 0.00000 0.00000 0.00005 0.00005 0.00205 D62 -3.13553 0.00000 0.00000 0.00007 0.00007 -3.13546 D63 3.14008 0.00001 0.00000 0.00201 0.00201 -3.14109 D64 -0.00392 0.00000 0.00000 0.00197 0.00197 -0.00195 D65 -0.00080 0.00000 0.00000 0.00017 0.00017 -0.00063 D66 3.13839 0.00000 0.00000 0.00013 0.00013 3.13852 D67 -0.00186 0.00000 0.00000 -0.00028 -0.00028 -0.00214 D68 -3.14087 0.00000 0.00000 -0.00020 -0.00020 -3.14107 D69 3.13573 -0.00001 0.00000 -0.00030 -0.00030 3.13542 D70 -0.00328 0.00000 0.00000 -0.00022 -0.00022 -0.00350 D71 0.00044 0.00000 0.00000 0.00029 0.00029 0.00073 D72 -3.13981 0.00000 0.00000 0.00025 0.00025 -3.13956 D73 3.13944 0.00000 0.00000 0.00021 0.00021 3.13966 D74 -0.00081 0.00000 0.00000 0.00017 0.00017 -0.00064 D75 0.00074 0.00000 0.00000 -0.00008 -0.00008 0.00066 D76 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D77 3.14099 0.00000 0.00000 -0.00003 -0.00003 3.14096 D78 0.00038 0.00000 0.00000 0.00005 0.00005 0.00042 D79 -0.00055 0.00000 0.00000 -0.00016 -0.00016 -0.00071 D80 -3.13976 0.00000 0.00000 -0.00012 -0.00012 -3.13988 D81 3.14007 0.00000 0.00000 -0.00024 -0.00024 3.13983 D82 0.00086 0.00000 0.00000 -0.00020 -0.00020 0.00065 Item Value Threshold Converged? Maximum Force 0.001629 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.153144 0.001800 NO RMS Displacement 0.037965 0.001200 NO Predicted change in Energy=-2.232756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565488 0.512493 0.563197 2 6 0 0.601829 -0.085416 0.820935 3 6 0 1.555801 0.115801 1.979512 4 1 0 2.516316 0.442956 1.542287 5 6 0 1.824616 -1.246187 2.666766 6 1 0 2.146176 -1.998734 1.934427 7 1 0 2.607262 -1.168077 3.428963 8 1 0 0.917631 -1.630596 3.148250 9 14 0 1.161228 1.485185 3.268056 10 6 0 -0.399134 1.082736 4.265052 11 1 0 -0.586154 1.843159 5.032606 12 1 0 -1.282347 1.039118 3.618591 13 1 0 -0.320749 0.112991 4.770341 14 6 0 0.999653 3.184586 2.440471 15 1 0 0.870310 3.965603 3.199254 16 1 0 1.900475 3.433011 1.866509 17 1 0 0.150412 3.239329 1.751934 18 6 0 2.647994 1.571014 4.445874 19 6 0 3.893095 2.047957 3.991587 20 6 0 5.001602 2.120294 4.835753 21 6 0 4.891466 1.716373 6.167937 22 6 0 3.669476 1.241339 6.644837 23 6 0 2.565553 1.170957 5.791776 24 1 0 1.623554 0.798655 6.187558 25 1 0 3.574382 0.926237 7.681153 26 1 0 5.752387 1.773004 6.829281 27 1 0 5.949725 2.493502 4.456177 28 1 0 4.004547 2.374679 2.958912 29 6 0 -1.429052 0.218280 -0.631763 30 1 0 -2.426646 -0.129159 -0.329598 31 1 0 -1.583473 1.116729 -1.245068 32 1 0 -0.981924 -0.552185 -1.269340 33 1 0 -0.953384 1.268997 1.244400 34 1 0 0.936738 -0.844000 0.104784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336620 0.000000 3 C 2.581314 1.514216 0.000000 4 H 3.234342 2.113004 1.104891 0.000000 5 C 3.637383 2.499937 1.549061 2.143853 0.000000 6 H 3.942037 2.699196 2.195868 2.500526 1.098202 7 H 4.593830 3.463485 2.203366 2.482589 1.095254 8 H 3.670828 2.811353 2.196159 3.071568 1.096458 9 Si 3.353199 2.961101 1.921262 2.429152 2.874374 10 C 3.749211 3.772062 3.159181 4.040125 3.594922 11 H 4.663338 4.782142 4.110124 4.875265 4.577453 12 H 3.182240 3.555499 3.405022 4.369929 3.972632 13 H 4.233151 4.060582 3.363060 4.310237 3.297725 14 C 3.621313 3.670705 3.152654 3.259376 4.512596 15 H 4.575399 4.705235 4.096174 4.226572 5.325129 16 H 4.038443 3.893462 3.336983 3.069985 4.747743 17 H 3.059615 3.482021 3.432687 3.668945 4.874396 18 C 5.149963 4.480038 3.064877 3.117798 3.432172 19 C 5.830134 5.043485 3.639315 3.235833 4.109153 20 C 7.199462 6.351530 4.904045 4.453878 5.111844 21 C 7.914593 7.087867 5.588505 5.353462 5.517294 22 C 7.446643 6.714803 5.244017 5.291806 5.041463 23 C 6.129847 5.490350 4.082439 4.311677 4.019609 24 H 6.042122 5.534090 4.263629 4.743636 4.076492 25 H 8.244696 7.544674 6.102474 6.248099 5.738048 26 H 8.987116 8.129096 6.624041 6.339833 6.470660 27 H 7.843959 6.961738 5.576191 4.948110 5.848401 28 H 5.485654 4.711847 3.472479 2.820143 4.236522 29 C 1.503407 2.515361 3.967191 4.510310 4.859147 30 H 2.161645 3.239954 4.609976 5.316403 5.319697 31 H 2.161299 3.238683 4.610294 5.003158 5.700955 32 H 2.159896 2.663719 4.176278 4.597090 4.883772 33 H 1.089403 2.105337 2.857666 3.579091 4.008311 34 H 2.075307 1.095667 2.195237 2.493540 2.741137 6 7 8 9 10 6 H 0.000000 7 H 1.770941 0.000000 8 H 1.765847 1.774141 0.000000 9 Si 3.858288 3.026005 3.127585 0.000000 10 C 4.626648 3.847547 3.216098 1.894913 0.000000 11 H 5.641319 4.673020 4.228373 2.509009 1.096521 12 H 4.880545 4.476240 3.491202 2.508567 1.095390 13 H 4.311324 3.466075 2.684187 2.517148 1.096297 14 C 5.332673 4.744175 4.867614 1.897094 3.115040 15 H 6.229040 5.424430 5.596632 2.498367 3.325408 16 H 5.437724 4.910278 5.314976 2.510945 4.070013 17 H 5.608359 5.317308 5.123914 2.529307 3.356882 18 C 4.393437 2.922052 3.863715 1.898709 3.091295 19 C 4.864087 3.508958 4.805866 2.881546 4.407909 20 C 5.791162 4.304104 5.796177 4.196369 5.529030 21 C 6.265879 4.586896 6.009332 4.730479 5.657995 22 C 5.916628 4.156372 5.295921 4.213481 4.716155 23 C 5.010186 3.325011 4.189579 2.905173 3.335871 24 H 5.117387 3.527827 3.954362 3.034561 2.804995 25 H 6.604551 4.837622 5.843195 5.060748 5.242430 26 H 7.154744 5.486705 6.964865 5.817552 6.700220 27 H 6.403624 5.063042 6.636327 5.035677 6.506520 28 H 4.861055 3.837248 5.060348 2.995201 4.771533 29 C 4.927752 5.890952 4.818067 4.850071 5.078072 30 H 5.434319 6.367603 5.053111 5.331235 5.166266 31 H 5.807373 6.680506 5.753657 5.295038 5.636066 32 H 4.705490 5.944378 4.928122 5.415897 5.800182 33 H 4.556476 4.836305 3.941190 2.934877 3.076723 34 H 2.478658 3.734414 3.143531 3.934691 4.775427 11 12 13 14 15 11 H 0.000000 12 H 1.769352 0.000000 13 H 1.769944 1.763210 0.000000 14 C 3.321653 3.346420 4.075102 0.000000 15 H 3.160259 3.657060 4.327766 1.096571 0.000000 16 H 4.328409 4.350962 4.938483 1.096643 1.766664 17 H 3.640691 3.221512 4.371129 1.094665 1.772135 18 C 3.298187 4.051530 3.323334 3.056515 3.232380 19 C 4.603187 5.286026 4.701811 3.474175 3.666386 20 C 5.598087 6.491413 5.688670 4.783899 4.811535 21 C 5.595478 6.713702 5.629502 5.585325 5.481041 22 C 4.590410 5.806859 4.550692 5.346107 5.208550 23 C 3.310808 4.421136 3.239345 4.211649 4.171938 24 H 2.703278 3.886087 2.501790 4.485820 4.418925 25 H 5.016534 6.332848 4.930136 6.260521 6.052866 26 H 6.588632 7.767535 6.624036 6.621382 6.466782 27 H 6.593401 7.424261 6.714490 5.389238 5.435752 28 H 5.065299 5.492735 5.206217 3.155014 3.523101 29 C 5.952796 4.331375 5.515628 4.912861 5.831482 30 H 6.002557 4.273464 5.522936 5.513050 6.331650 31 H 6.397776 4.873590 6.227930 4.952956 5.821437 32 H 6.753431 5.149211 6.112067 5.626083 6.618875 33 H 3.849029 2.407871 3.764151 2.985703 3.797235 34 H 5.815794 4.562599 4.925904 4.657135 5.719479 16 17 18 19 20 16 H 0.000000 17 H 1.764472 0.000000 18 C 3.267865 4.034663 0.000000 19 C 3.225657 4.521404 1.408590 0.000000 20 C 4.489613 5.856298 2.448098 1.395220 0.000000 21 C 5.513180 6.655680 2.831924 2.417269 1.396422 22 C 5.546639 6.349510 2.446947 2.782153 2.412448 23 C 4.578967 5.141147 1.406519 2.402535 2.783803 24 H 5.068331 5.272741 2.163211 3.396153 3.871087 25 H 6.549502 7.227006 3.426509 3.869462 3.399858 26 H 6.497842 7.701408 3.919016 3.403686 2.158342 27 H 4.897498 6.442145 3.428194 2.155014 1.087336 28 H 2.596253 4.130227 2.167295 1.088847 2.140413 29 C 5.259431 4.159742 6.650909 7.283428 8.652439 30 H 6.019628 4.724481 7.172705 7.959372 9.323077 31 H 5.213921 4.061257 7.106230 7.634300 9.019243 32 H 5.832973 4.978540 7.095629 7.629148 8.956389 33 H 3.635174 2.314771 4.828102 5.625137 7.006025 34 H 4.724965 4.472694 5.254118 5.675447 6.905957 21 22 23 24 25 21 C 0.000000 22 C 1.395117 0.000000 23 C 2.418439 1.396894 0.000000 24 H 3.394383 2.142631 1.087480 0.000000 25 H 2.156119 1.087329 2.155777 2.460250 0.000000 26 H 1.087092 2.157593 3.405112 4.290504 2.487249 27 H 2.157304 3.399659 3.871120 4.958421 4.301052 28 H 3.393793 3.870759 3.397759 4.310120 4.958084 29 C 9.403677 8.943743 7.624061 7.493890 9.728316 30 H 9.958851 9.363959 8.005221 7.729055 10.064708 31 H 9.860884 9.479430 8.169120 8.101242 10.311022 32 H 9.744545 9.353419 8.087841 8.013652 10.151699 33 H 7.655300 7.108890 5.750752 5.594340 7.877178 34 H 7.678360 7.388423 6.249397 6.337995 8.215369 26 27 28 29 30 26 H 0.000000 27 H 2.487907 0.000000 28 H 4.289140 2.457569 0.000000 29 C 10.471743 9.247168 6.860539 0.000000 30 H 11.034689 9.997279 7.644851 1.098732 0.000000 31 H 10.928891 9.547187 7.105058 1.098726 1.761040 32 H 10.786339 9.492393 7.163068 1.095466 1.774623 33 H 8.741412 7.711539 5.361264 2.202329 2.569594 34 H 8.675140 7.429912 5.283691 2.695905 3.465839 31 32 33 34 31 H 0.000000 32 H 1.774183 0.000000 33 H 2.572479 3.104257 0.000000 34 H 3.466702 2.377948 3.055494 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2757065 0.3033369 0.2990659 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0014447992 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002002 0.012197 -0.004356 Rot= 1.000000 -0.000584 0.000288 0.000132 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938124305 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420967 -0.000658741 0.000509376 2 6 0.000820934 0.000869209 -0.000912660 3 6 -0.000582248 0.000670883 0.000342046 4 1 0.000244365 -0.000931620 -0.000087928 5 6 0.000067412 0.000017037 0.000008755 6 1 0.000005375 0.000004516 0.000004979 7 1 -0.000002683 0.000023966 -0.000006000 8 1 0.000018105 -0.000011576 -0.000001749 9 14 -0.000050428 -0.000021784 0.000056312 10 6 -0.000044948 -0.000022450 -0.000008347 11 1 -0.000000350 0.000000260 -0.000009260 12 1 0.000015253 0.000017169 -0.000018378 13 1 0.000007617 0.000009764 0.000010573 14 6 0.000036812 0.000032530 -0.000026952 15 1 -0.000006047 -0.000008919 0.000007156 16 1 -0.000010079 -0.000001597 0.000003213 17 1 -0.000064680 -0.000063144 -0.000013478 18 6 0.000012530 -0.000007886 0.000015456 19 6 0.000021518 -0.000000116 0.000011777 20 6 -0.000009082 -0.000000939 -0.000005828 21 6 -0.000002565 -0.000013682 -0.000003764 22 6 -0.000002459 0.000006405 0.000007200 23 6 -0.000014184 -0.000008652 -0.000010137 24 1 0.000001990 -0.000003388 0.000006895 25 1 0.000002188 -0.000007870 0.000002486 26 1 -0.000001629 -0.000006228 0.000000285 27 1 0.000001498 0.000002499 0.000008509 28 1 -0.000008652 -0.000004775 0.000004874 29 6 -0.000020748 -0.000026268 -0.000031634 30 1 0.000002451 0.000014669 -0.000002518 31 1 -0.000003308 0.000010742 -0.000000249 32 1 0.000008532 0.000011095 0.000014495 33 1 0.000025257 0.000091560 0.000086600 34 1 -0.000046781 0.000017328 0.000037898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931620 RMS 0.000222020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676890 RMS 0.000096365 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-04 DEPred=-2.23D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.1794D+00 5.1967D-01 Trust test= 9.75D-01 RLast= 1.73D-01 DXMaxT set to 7.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00079 0.00114 0.00254 0.00284 Eigenvalues --- 0.00642 0.01120 0.01204 0.01993 0.02018 Eigenvalues --- 0.02093 0.02135 0.02163 0.02417 0.02500 Eigenvalues --- 0.02524 0.02642 0.02704 0.02779 0.02970 Eigenvalues --- 0.03270 0.03554 0.03841 0.04300 0.04392 Eigenvalues --- 0.04883 0.05159 0.05289 0.05349 0.05439 Eigenvalues --- 0.07015 0.07127 0.08187 0.09274 0.11585 Eigenvalues --- 0.11926 0.12205 0.12403 0.12789 0.13101 Eigenvalues --- 0.13684 0.14024 0.14134 0.14275 0.14666 Eigenvalues --- 0.14857 0.15139 0.15600 0.15823 0.15955 Eigenvalues --- 0.16023 0.16102 0.16188 0.16550 0.16795 Eigenvalues --- 0.17062 0.17993 0.18815 0.19286 0.19517 Eigenvalues --- 0.19756 0.21891 0.22065 0.22514 0.23257 Eigenvalues --- 0.28287 0.31971 0.32022 0.33437 0.33616 Eigenvalues --- 0.33761 0.33802 0.33933 0.33946 0.33987 Eigenvalues --- 0.34048 0.34096 0.34225 0.34377 0.34420 Eigenvalues --- 0.34667 0.35001 0.35117 0.35132 0.35144 Eigenvalues --- 0.35155 0.35204 0.35685 0.36823 0.41448 Eigenvalues --- 0.41557 0.45554 0.45841 0.46793 0.59988 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.18635577D-06 EMin= 6.02962156D-04 Quartic linear search produced a step of 0.00525. Iteration 1 RMS(Cart)= 0.00470054 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52585 -0.00001 0.00000 0.00005 0.00004 2.52589 R2 2.84103 0.00002 0.00000 0.00005 0.00005 2.84108 R3 2.05867 0.00011 0.00000 0.00018 0.00018 2.05885 R4 2.86145 -0.00005 0.00000 0.00001 0.00002 2.86147 R5 2.07051 -0.00005 0.00000 -0.00019 -0.00018 2.07033 R6 2.08794 -0.00003 0.00000 -0.00007 -0.00007 2.08787 R7 2.92730 0.00000 0.00000 0.00007 0.00007 2.92737 R8 3.63066 -0.00002 0.00000 0.00018 0.00018 3.63084 R9 2.07530 -0.00001 0.00000 -0.00002 -0.00002 2.07528 R10 2.06973 0.00000 0.00000 -0.00003 -0.00003 2.06970 R11 2.07201 -0.00001 0.00000 0.00002 0.00002 2.07202 R12 3.58087 0.00000 0.00000 0.00008 0.00008 3.58095 R13 3.58499 -0.00002 0.00001 0.00011 0.00011 3.58510 R14 3.58804 0.00002 0.00000 -0.00006 -0.00006 3.58798 R15 2.07212 0.00000 0.00000 -0.00001 -0.00001 2.07212 R16 2.06999 0.00000 0.00000 -0.00005 -0.00005 2.06993 R17 2.07170 -0.00001 0.00000 -0.00005 -0.00005 2.07165 R18 2.07222 0.00000 0.00000 -0.00003 -0.00003 2.07219 R19 2.07236 -0.00001 0.00000 -0.00003 -0.00003 2.07232 R20 2.06862 0.00006 0.00000 0.00012 0.00012 2.06874 R21 2.66185 0.00000 0.00000 0.00006 0.00006 2.66191 R22 2.65793 0.00000 0.00000 -0.00005 -0.00005 2.65789 R23 2.63658 -0.00001 0.00000 -0.00007 -0.00007 2.63652 R24 2.05762 0.00000 0.00000 0.00003 0.00003 2.05765 R25 2.63886 0.00000 0.00000 0.00004 0.00004 2.63889 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63639 0.00000 0.00000 -0.00003 -0.00003 2.63636 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63975 0.00000 0.00000 0.00004 0.00004 2.63979 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05504 0.00000 0.00000 -0.00001 -0.00001 2.05503 R32 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 R33 2.07629 0.00001 0.00000 0.00001 0.00001 2.07630 R34 2.07013 -0.00001 0.00000 -0.00002 -0.00003 2.07010 A1 2.17411 0.00003 0.00000 0.00014 0.00014 2.17425 A2 2.09557 -0.00008 0.00001 -0.00038 -0.00038 2.09520 A3 2.01350 0.00005 0.00000 0.00025 0.00024 2.01374 A4 2.26309 -0.00031 0.00002 -0.00123 -0.00121 2.26188 A5 2.03826 0.00013 -0.00001 0.00040 0.00040 2.03865 A6 1.98181 0.00017 -0.00001 0.00082 0.00080 1.98261 A7 1.85903 0.00000 0.00000 -0.00004 -0.00004 1.85899 A8 1.90916 0.00015 -0.00006 0.00084 0.00078 1.90994 A9 2.06972 -0.00020 0.00006 -0.00112 -0.00106 2.06866 A10 1.85985 -0.00036 -0.00015 -0.00110 -0.00124 1.85860 A11 1.80584 0.00035 0.00016 0.00146 0.00161 1.80746 A12 1.94418 0.00003 -0.00001 -0.00008 -0.00009 1.94409 A13 1.93634 0.00001 0.00000 0.00010 0.00009 1.93643 A14 1.94985 -0.00004 0.00001 -0.00051 -0.00050 1.94936 A15 1.93856 0.00003 0.00000 0.00040 0.00040 1.93895 A16 1.87938 0.00001 0.00000 0.00005 0.00005 1.87943 A17 1.87004 -0.00001 0.00000 0.00003 0.00002 1.87006 A18 1.88652 0.00000 0.00000 -0.00006 -0.00006 1.88646 A19 1.95046 0.00004 -0.00002 0.00014 0.00012 1.95058 A20 1.94271 -0.00008 0.00002 -0.00082 -0.00080 1.94190 A21 1.86235 0.00001 0.00001 0.00033 0.00034 1.86269 A22 1.92799 -0.00003 0.00001 -0.00071 -0.00070 1.92729 A23 1.90500 -0.00002 0.00001 0.00026 0.00027 1.90527 A24 1.87214 0.00007 -0.00003 0.00090 0.00087 1.87301 A25 1.94062 -0.00001 0.00001 -0.00028 -0.00027 1.94035 A26 1.94109 -0.00004 -0.00001 -0.00037 -0.00038 1.94071 A27 1.95141 0.00001 0.00000 0.00034 0.00033 1.95175 A28 1.87885 0.00001 0.00001 -0.00006 -0.00006 1.87879 A29 1.87863 0.00000 0.00000 0.00006 0.00006 1.87869 A30 1.86966 0.00002 0.00000 0.00034 0.00034 1.87001 A31 1.92432 0.00001 -0.00001 0.00035 0.00034 1.92466 A32 1.94044 0.00002 -0.00001 0.00034 0.00033 1.94077 A33 1.96629 -0.00011 0.00003 -0.00121 -0.00119 1.96510 A34 1.87308 0.00000 0.00000 0.00025 0.00025 1.87333 A35 1.88400 0.00004 -0.00001 0.00011 0.00011 1.88411 A36 1.87207 0.00004 0.00000 0.00022 0.00021 1.87229 A37 2.10296 0.00002 0.00000 -0.00005 -0.00005 2.10291 A38 2.13511 -0.00002 0.00000 -0.00004 -0.00004 2.13507 A39 2.04511 0.00000 0.00000 0.00008 0.00008 2.04520 A40 2.12317 0.00000 0.00000 -0.00003 -0.00003 2.12314 A41 2.09203 -0.00001 0.00000 -0.00013 -0.00013 2.09190 A42 2.06798 0.00001 0.00000 0.00016 0.00016 2.06814 A43 2.09387 0.00000 0.00000 -0.00004 -0.00004 2.09384 A44 2.09366 0.00001 0.00000 0.00010 0.00010 2.09377 A45 2.09565 -0.00001 0.00000 -0.00007 -0.00007 2.09558 A46 2.08712 0.00001 0.00000 0.00006 0.00006 2.08718 A47 2.09768 0.00000 0.00000 -0.00005 -0.00005 2.09763 A48 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09838 A49 2.09509 0.00000 0.00000 -0.00001 -0.00001 2.09509 A50 2.09564 0.00000 0.00000 -0.00002 -0.00002 2.09562 A51 2.09245 0.00000 0.00000 0.00003 0.00003 2.09248 A52 2.12200 0.00000 0.00000 -0.00007 -0.00007 2.12193 A53 2.09025 0.00001 0.00000 0.00008 0.00008 2.09033 A54 2.07093 -0.00001 0.00000 -0.00001 -0.00001 2.07092 A55 1.94424 0.00000 0.00000 -0.00005 -0.00005 1.94419 A56 1.94376 0.00000 0.00000 0.00009 0.00008 1.94385 A57 1.94528 -0.00002 0.00000 -0.00013 -0.00013 1.94515 A58 1.85926 0.00000 0.00000 -0.00005 -0.00005 1.85921 A59 1.88415 0.00001 0.00000 0.00007 0.00007 1.88422 A60 1.88347 0.00001 0.00000 0.00008 0.00007 1.88355 D1 -3.13833 0.00020 0.00005 0.00110 0.00115 -3.13718 D2 -0.00550 -0.00017 -0.00011 -0.00075 -0.00086 -0.00635 D3 -0.00018 0.00021 0.00005 0.00192 0.00198 0.00179 D4 3.13265 -0.00016 -0.00011 0.00007 -0.00003 3.13262 D5 2.10666 0.00001 0.00001 0.00151 0.00152 2.10818 D6 -2.10346 0.00001 0.00001 0.00147 0.00149 -2.10198 D7 0.00100 0.00001 0.00001 0.00154 0.00155 0.00255 D8 -1.03163 0.00000 0.00001 0.00072 0.00073 -1.03090 D9 1.04143 0.00000 0.00001 0.00069 0.00070 1.04213 D10 -3.13729 0.00000 0.00001 0.00075 0.00076 -3.13653 D11 -2.09440 -0.00068 0.00000 0.00000 0.00000 -2.09440 D12 2.18508 -0.00034 0.00020 0.00089 0.00109 2.18618 D13 -0.07001 -0.00034 0.00023 0.00118 0.00141 -0.06860 D14 1.05573 -0.00032 0.00015 0.00180 0.00196 1.05768 D15 -0.94798 0.00003 0.00036 0.00269 0.00305 -0.94493 D16 3.08011 0.00002 0.00039 0.00298 0.00337 3.08348 D17 0.91748 0.00001 -0.00005 0.00055 0.00050 0.91798 D18 3.01476 0.00001 -0.00005 0.00035 0.00030 3.01506 D19 -1.16053 0.00000 -0.00005 0.00020 0.00015 -1.16037 D20 -1.08570 0.00012 0.00006 0.00076 0.00082 -1.08488 D21 1.01158 0.00012 0.00006 0.00056 0.00062 1.01220 D22 3.11948 0.00011 0.00006 0.00041 0.00047 3.11995 D23 -3.04354 -0.00011 -0.00004 -0.00032 -0.00036 -3.04390 D24 -0.94626 -0.00012 -0.00004 -0.00052 -0.00056 -0.94682 D25 1.16164 -0.00012 -0.00004 -0.00067 -0.00071 1.16094 D26 1.16524 -0.00005 -0.00022 -0.00193 -0.00215 1.16309 D27 -0.99960 0.00001 -0.00023 -0.00050 -0.00073 -1.00033 D28 -3.03681 -0.00005 -0.00021 -0.00133 -0.00154 -3.03835 D29 -3.06536 0.00010 -0.00007 -0.00153 -0.00160 -3.06696 D30 1.05299 0.00016 -0.00008 -0.00009 -0.00018 1.05281 D31 -0.98422 0.00011 -0.00007 -0.00092 -0.00099 -0.98521 D32 -1.07363 -0.00012 -0.00017 -0.00205 -0.00222 -1.07585 D33 3.04471 -0.00005 -0.00018 -0.00062 -0.00079 3.04392 D34 1.00750 -0.00011 -0.00016 -0.00145 -0.00161 1.00590 D35 3.08954 0.00005 0.00006 0.00240 0.00245 3.09200 D36 -1.10003 0.00003 0.00006 0.00188 0.00194 -1.09809 D37 0.98921 0.00005 0.00005 0.00229 0.00234 0.99154 D38 -1.02056 -0.00004 0.00008 0.00090 0.00098 -1.01958 D39 1.07306 -0.00006 0.00008 0.00038 0.00047 1.07352 D40 -3.12090 -0.00004 0.00007 0.00080 0.00087 -3.12003 D41 1.03380 0.00002 0.00005 0.00174 0.00179 1.03559 D42 3.12742 0.00000 0.00006 0.00121 0.00128 3.12870 D43 -1.06653 0.00002 0.00005 0.00163 0.00168 -1.06486 D44 -3.04735 -0.00003 0.00006 0.00110 0.00117 -3.04618 D45 -0.97214 0.00000 0.00005 0.00186 0.00191 -0.97024 D46 1.12990 -0.00001 0.00006 0.00153 0.00159 1.13150 D47 1.05832 0.00000 0.00007 0.00204 0.00211 1.06043 D48 3.13353 0.00002 0.00005 0.00279 0.00285 3.13638 D49 -1.04761 0.00001 0.00007 0.00247 0.00253 -1.04508 D50 -1.01613 -0.00001 0.00007 0.00159 0.00166 -1.01447 D51 1.05908 0.00002 0.00005 0.00234 0.00239 1.06148 D52 -3.12206 0.00001 0.00006 0.00202 0.00208 -3.11998 D53 1.19573 -0.00004 -0.00001 -0.00563 -0.00564 1.19009 D54 -1.94702 -0.00003 -0.00002 -0.00590 -0.00592 -1.95295 D55 -2.97704 0.00001 -0.00003 -0.00512 -0.00515 -2.98219 D56 0.16339 0.00001 -0.00004 -0.00539 -0.00543 0.15795 D57 -0.88783 0.00001 -0.00003 -0.00531 -0.00534 -0.89316 D58 2.25260 0.00001 -0.00004 -0.00558 -0.00562 2.24699 D59 -3.14064 0.00001 -0.00001 -0.00018 -0.00019 -3.14083 D60 0.00503 0.00000 -0.00001 -0.00027 -0.00028 0.00475 D61 0.00205 0.00000 0.00000 0.00008 0.00008 0.00213 D62 -3.13546 0.00000 0.00000 -0.00001 -0.00001 -3.13547 D63 -3.14109 -0.00001 0.00001 0.00023 0.00024 -3.14085 D64 -0.00195 -0.00001 0.00001 0.00032 0.00033 -0.00162 D65 -0.00063 0.00000 0.00000 -0.00003 -0.00003 -0.00065 D66 3.13852 0.00000 0.00000 0.00005 0.00005 3.13857 D67 -0.00214 0.00000 0.00000 -0.00003 -0.00003 -0.00217 D68 -3.14107 0.00000 0.00000 -0.00002 -0.00002 -3.14109 D69 3.13542 0.00000 0.00000 0.00006 0.00006 3.13548 D70 -0.00350 0.00000 0.00000 0.00007 0.00007 -0.00343 D71 0.00073 0.00000 0.00000 -0.00008 -0.00008 0.00066 D72 -3.13956 0.00000 0.00000 -0.00011 -0.00011 -3.13967 D73 3.13966 0.00000 0.00000 -0.00009 -0.00009 3.13957 D74 -0.00064 0.00000 0.00000 -0.00013 -0.00012 -0.00076 D75 0.00066 0.00001 0.00000 0.00013 0.00013 0.00079 D76 -3.13987 0.00000 0.00000 -0.00009 -0.00009 -3.13996 D77 3.14096 0.00000 0.00000 0.00017 0.00017 3.14112 D78 0.00042 0.00000 0.00000 -0.00005 -0.00005 0.00037 D79 -0.00071 0.00000 0.00000 -0.00008 -0.00008 -0.00079 D80 -3.13988 0.00000 0.00000 -0.00016 -0.00016 -3.14004 D81 3.13983 0.00000 0.00000 0.00014 0.00014 3.13996 D82 0.00065 0.00000 0.00000 0.00006 0.00006 0.00071 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.018024 0.001800 NO RMS Displacement 0.004701 0.001200 NO Predicted change in Energy=-1.599752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564712 0.514132 0.565033 2 6 0 0.602875 -0.084567 0.819821 3 6 0 1.558169 0.116351 1.977371 4 1 0 2.518065 0.443837 1.539133 5 6 0 1.829998 -1.245604 2.663585 6 1 0 2.152120 -1.997240 1.930576 7 1 0 2.613450 -1.166110 3.424789 8 1 0 0.924450 -1.632023 3.146185 9 14 0 1.161914 1.484123 3.267251 10 6 0 -0.399182 1.080075 4.262530 11 1 0 -0.588203 1.841035 5.029054 12 1 0 -1.281272 1.035068 3.614680 13 1 0 -0.320317 0.110928 4.768834 14 6 0 0.998231 3.183465 2.439824 15 1 0 0.869103 3.964629 3.198467 16 1 0 1.897805 3.432534 1.864218 17 1 0 0.147626 3.236496 1.752737 18 6 0 2.647769 1.570355 4.446137 19 6 0 3.894486 2.042602 3.991283 20 6 0 5.002311 2.115333 4.836254 21 6 0 4.889823 1.716596 6.169823 22 6 0 3.666204 1.246422 6.647311 23 6 0 2.562934 1.175532 5.793409 24 1 0 1.619669 0.806940 6.189634 25 1 0 3.569381 0.935322 7.684678 26 1 0 5.750267 1.773461 6.831768 27 1 0 5.951767 2.484796 4.456345 28 1 0 4.007605 2.365141 2.957460 29 6 0 -1.431661 0.220606 -0.627674 30 1 0 -2.429200 -0.124628 -0.322835 31 1 0 -1.585847 1.118806 -1.241411 32 1 0 -0.987441 -0.551284 -1.265539 33 1 0 -0.949696 1.271482 1.247097 34 1 0 0.935381 -0.843982 0.103580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336644 0.000000 3 C 2.580611 1.514225 0.000000 4 H 3.233779 2.112954 1.104853 0.000000 5 C 3.638025 2.500661 1.549098 2.142905 0.000000 6 H 3.943713 2.700417 2.195959 2.499200 1.098190 7 H 4.593705 3.463813 2.203030 2.481275 1.095238 8 H 3.672320 2.812472 2.196483 3.071062 1.096467 9 Si 3.350239 2.960275 1.921356 2.430584 2.874398 10 C 3.744219 3.769981 3.159421 4.041290 3.596478 11 H 4.657113 4.779566 4.110257 4.876537 4.579354 12 H 3.175717 3.551736 3.404004 4.369486 3.973166 13 H 4.230159 4.060198 3.364670 4.312565 3.300926 14 C 3.617039 3.668889 3.151917 3.259862 4.512046 15 H 4.571294 4.703703 4.095745 4.227109 5.325031 16 H 4.033477 3.890708 3.335449 3.069644 4.746426 17 H 3.054395 3.479518 3.431530 3.669272 4.873320 18 C 5.147680 4.480014 3.065316 3.120344 3.431599 19 C 5.827508 5.041599 3.636572 3.234753 4.103315 20 C 7.197146 6.350301 4.902168 4.453806 5.106854 21 C 7.912746 7.088345 5.589039 5.356160 5.516418 22 C 7.445200 6.716781 5.246829 5.296778 5.044990 23 C 6.128257 5.492381 4.085775 4.316973 4.024288 24 H 6.040976 5.537467 4.268941 4.750382 4.085364 25 H 8.243632 7.547622 6.106475 6.254163 5.743977 26 H 8.985367 8.129662 6.624565 6.342477 6.469699 27 H 7.841577 6.959639 5.573019 4.946307 5.841135 28 H 5.482338 4.707734 3.466607 2.814568 4.226797 29 C 1.503432 2.515494 3.966890 4.510568 4.860101 30 H 2.161629 3.240486 4.609570 5.316532 5.321284 31 H 2.161386 3.238409 4.609806 5.002910 5.701529 32 H 2.159815 2.663767 4.176402 4.598372 4.884471 33 H 1.089497 2.105210 2.856049 3.577101 4.008598 34 H 2.075498 1.095570 2.195723 2.494830 2.741399 6 7 8 9 10 6 H 0.000000 7 H 1.770953 0.000000 8 H 1.765860 1.774095 0.000000 9 Si 3.858380 3.025807 3.127525 0.000000 10 C 4.627852 3.850078 3.217717 1.894955 0.000000 11 H 5.642897 4.676234 4.230301 2.508833 1.096516 12 H 4.880499 4.477733 3.492574 2.508289 1.095362 13 H 4.314281 3.470485 2.687064 2.517424 1.096270 14 C 5.332025 4.743194 4.867578 1.897153 3.114365 15 H 6.228769 5.423878 5.597170 2.498675 3.325873 16 H 5.436131 4.908671 5.314188 2.511243 4.069657 17 H 5.607282 5.315918 5.123244 2.528506 3.353836 18 C 4.393342 2.921057 3.861985 1.898677 3.091601 19 C 4.858258 3.501114 4.799810 2.881505 4.408585 20 C 5.786174 4.297297 5.790333 4.196290 5.529651 21 C 6.265685 4.585529 6.006648 4.730357 5.658312 22 C 5.921265 4.160919 5.297220 4.213404 4.716165 23 C 5.015648 3.331095 4.192229 2.905092 3.335691 24 H 5.127037 3.539053 3.961623 3.034541 2.804299 25 H 6.611977 4.845253 5.846780 5.060706 5.242284 26 H 7.154476 5.485271 6.961993 5.817429 6.700559 27 H 6.395739 5.053473 6.628622 5.035671 6.507331 28 H 4.850534 3.825153 5.051612 2.995016 4.772251 29 C 4.930210 5.891380 4.819285 4.847015 5.071371 30 H 5.438109 6.368492 5.055029 5.326622 5.157311 31 H 5.808928 6.680446 5.754968 5.292606 5.630545 32 H 4.707736 5.945048 4.928147 5.413760 5.793697 33 H 4.557735 4.835308 3.943260 2.930040 3.071244 34 H 2.479591 3.734985 3.143020 3.934489 4.772832 11 12 13 14 15 11 H 0.000000 12 H 1.769288 0.000000 13 H 1.769957 1.763389 0.000000 14 C 3.320090 3.345449 4.074719 0.000000 15 H 3.159816 3.657823 4.328023 1.096554 0.000000 16 H 4.327734 4.349538 4.938615 1.096627 1.766798 17 H 3.636345 3.217897 4.368637 1.094728 1.772243 18 C 3.299178 4.051569 3.323190 3.057514 3.233091 19 C 4.605660 5.286343 4.701118 3.478058 3.670925 20 C 5.600559 6.491735 5.687930 4.787112 4.815148 21 C 5.596929 6.713840 5.629076 5.586510 5.481679 22 C 4.590458 5.806810 4.550865 5.345387 5.206433 23 C 3.310106 4.420917 3.239795 4.210300 4.169155 24 H 2.700185 3.885600 2.503328 4.482759 4.413777 25 H 5.015792 6.332746 4.930672 6.258870 6.049322 26 H 6.590186 7.767716 6.623571 6.622622 6.467446 27 H 6.596486 7.424753 6.713563 5.393702 5.441106 28 H 5.068298 5.493018 5.205138 3.161319 3.530814 29 C 5.944391 4.322445 5.510845 4.908406 5.826713 30 H 5.991312 4.262236 5.516156 5.506636 6.324586 31 H 6.390276 4.866353 6.224181 4.948915 5.817044 32 H 6.745700 5.139979 6.107146 5.623251 6.615706 33 H 3.841648 2.402349 3.761068 2.978707 3.790635 34 H 5.812995 4.557653 4.924757 4.656427 5.718869 16 17 18 19 20 16 H 0.000000 17 H 1.764649 0.000000 18 C 3.270544 4.034990 0.000000 19 C 3.231571 4.524979 1.408621 0.000000 20 C 4.495106 5.859442 2.448073 1.395185 0.000000 21 C 5.516779 6.656515 2.831834 2.417233 1.396443 22 C 5.548360 6.348043 2.446898 2.782176 2.412492 23 C 4.579846 5.138903 1.406493 2.402602 2.783870 24 H 5.067576 5.268369 2.163232 3.396233 3.871149 25 H 6.550419 7.224385 3.426483 3.869487 3.399888 26 H 6.501579 7.702377 3.918926 3.403632 2.158330 27 H 4.904277 6.446907 3.428222 2.155046 1.087336 28 H 2.604950 4.136431 2.167256 1.088860 2.140493 29 C 5.254651 4.154046 6.648845 7.281640 8.651040 30 H 6.013283 4.716479 7.168799 7.955973 9.319924 31 H 5.209040 4.056409 7.104619 7.633383 9.018587 32 H 5.830165 4.974499 7.095023 7.628606 8.956553 33 H 3.627567 2.306743 4.823374 5.620612 7.001466 34 H 4.723843 4.471082 5.255388 5.674760 6.906205 21 22 23 24 25 21 C 0.000000 22 C 1.395099 0.000000 23 C 2.418439 1.396918 0.000000 24 H 3.394374 2.142643 1.087476 0.000000 25 H 2.156094 1.087331 2.155815 2.460288 0.000000 26 H 1.087091 2.157571 3.405113 4.290494 2.487207 27 H 2.157282 3.399662 3.871188 4.958484 4.301019 28 H 3.393847 3.870799 3.397771 4.310125 4.958126 29 C 9.402400 8.942368 7.622269 7.492002 9.727098 30 H 9.955542 9.360378 8.001266 7.724857 10.061150 31 H 9.859921 9.477988 8.167270 8.098952 10.309467 32 H 9.745261 9.354216 8.088003 8.013826 10.152882 33 H 7.650578 7.104187 5.746018 5.589822 7.872580 34 H 7.680721 7.392401 6.253121 6.343016 8.220519 26 27 28 29 30 26 H 0.000000 27 H 2.487816 0.000000 28 H 4.289197 2.457791 0.000000 29 C 10.470660 9.246017 6.858414 0.000000 30 H 11.031535 9.994512 7.641449 1.098725 0.000000 31 H 10.928099 9.547040 7.104265 1.098732 1.761009 32 H 10.787378 9.492647 7.161686 1.095452 1.774653 33 H 8.736706 7.707243 5.356890 2.202589 2.569580 34 H 8.677709 7.429095 5.280309 2.696473 3.466945 31 32 33 34 31 H 0.000000 32 H 1.774225 0.000000 33 H 2.573066 3.104390 0.000000 34 H 3.466718 2.378530 3.055542 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2763378 0.3034661 0.2990902 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0731110515 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000916 0.000107 -0.000434 Rot= 1.000000 -0.000014 0.000067 0.000011 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938125911 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421053 -0.000609095 0.000441772 2 6 0.000666978 0.000815972 -0.000701842 3 6 -0.000494845 0.000592069 0.000309765 4 1 0.000240777 -0.000785083 -0.000063528 5 6 -0.000007708 0.000009224 0.000010645 6 1 0.000002839 0.000001074 -0.000005886 7 1 0.000003251 0.000002248 -0.000002209 8 1 0.000010435 -0.000003241 -0.000006337 9 14 -0.000001696 -0.000002199 0.000004309 10 6 0.000002771 -0.000004615 -0.000012825 11 1 -0.000000313 -0.000001198 0.000003940 12 1 0.000004598 -0.000004619 0.000006599 13 1 -0.000000738 -0.000004212 0.000005266 14 6 0.000004371 0.000001571 -0.000006444 15 1 -0.000004379 -0.000001091 0.000006435 16 1 -0.000003357 -0.000000818 0.000005994 17 1 0.000000130 0.000005780 0.000008474 18 6 0.000003035 0.000003745 -0.000002674 19 6 -0.000014674 -0.000005611 -0.000004058 20 6 0.000000966 0.000001680 0.000010595 21 6 0.000004341 -0.000005850 -0.000002466 22 6 -0.000007069 -0.000007416 0.000000121 23 6 0.000005142 -0.000006219 0.000006355 24 1 -0.000001492 -0.000003183 0.000000733 25 1 -0.000000883 -0.000004772 0.000001245 26 1 -0.000002510 -0.000003464 0.000002795 27 1 -0.000001725 0.000000233 0.000000802 28 1 0.000001157 -0.000000246 0.000006148 29 6 -0.000002791 -0.000004590 -0.000005852 30 1 0.000005353 0.000005503 -0.000001983 31 1 0.000000203 0.000009119 -0.000001867 32 1 0.000002919 0.000010036 -0.000000550 33 1 0.000002720 -0.000008179 -0.000011708 34 1 0.000003246 0.000007447 -0.000001762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815972 RMS 0.000190946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648673 RMS 0.000078581 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-06 DEPred=-1.60D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.1794D+00 5.4082D-02 Trust test= 1.00D+00 RLast= 1.80D-02 DXMaxT set to 7.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00057 0.00079 0.00114 0.00254 0.00284 Eigenvalues --- 0.00613 0.01153 0.01203 0.01999 0.02019 Eigenvalues --- 0.02093 0.02135 0.02164 0.02417 0.02499 Eigenvalues --- 0.02524 0.02642 0.02718 0.02811 0.02965 Eigenvalues --- 0.03278 0.03555 0.03837 0.04295 0.04390 Eigenvalues --- 0.04885 0.05170 0.05291 0.05351 0.05434 Eigenvalues --- 0.07015 0.07127 0.08201 0.09242 0.11589 Eigenvalues --- 0.11926 0.12125 0.12377 0.12778 0.13061 Eigenvalues --- 0.13600 0.14024 0.14095 0.14250 0.14668 Eigenvalues --- 0.14868 0.15150 0.15627 0.15816 0.15955 Eigenvalues --- 0.16023 0.16095 0.16173 0.16573 0.16794 Eigenvalues --- 0.17065 0.18122 0.18862 0.19271 0.19579 Eigenvalues --- 0.19757 0.21903 0.22066 0.23119 0.23309 Eigenvalues --- 0.28389 0.32012 0.32146 0.33446 0.33623 Eigenvalues --- 0.33762 0.33810 0.33929 0.33947 0.33990 Eigenvalues --- 0.34038 0.34093 0.34235 0.34377 0.34427 Eigenvalues --- 0.34668 0.34999 0.35118 0.35133 0.35148 Eigenvalues --- 0.35158 0.35233 0.35704 0.37383 0.41451 Eigenvalues --- 0.41559 0.45557 0.45840 0.46793 0.60007 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.95853461D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00548 -0.00548 Iteration 1 RMS(Cart)= 0.00246455 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52589 0.00000 0.00000 0.00000 0.00000 2.52589 R2 2.84108 0.00000 0.00000 0.00000 0.00000 2.84108 R3 2.05885 -0.00002 0.00000 -0.00003 -0.00003 2.05882 R4 2.86147 0.00002 0.00000 0.00004 0.00004 2.86151 R5 2.07033 0.00000 0.00000 0.00000 0.00000 2.07032 R6 2.08787 0.00000 0.00000 0.00000 0.00000 2.08787 R7 2.92737 0.00000 0.00000 0.00001 0.00001 2.92738 R8 3.63084 0.00000 0.00000 0.00001 0.00001 3.63084 R9 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R10 2.06970 0.00000 0.00000 0.00001 0.00000 2.06971 R11 2.07202 -0.00001 0.00000 -0.00002 -0.00002 2.07201 R12 3.58095 0.00000 0.00000 -0.00005 -0.00005 3.58090 R13 3.58510 0.00000 0.00000 0.00002 0.00003 3.58513 R14 3.58798 0.00000 0.00000 0.00000 0.00000 3.58798 R15 2.07212 0.00000 0.00000 0.00002 0.00002 2.07213 R16 2.06993 -0.00001 0.00000 -0.00003 -0.00003 2.06990 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07219 0.00000 0.00000 0.00000 0.00000 2.07219 R19 2.07232 0.00000 0.00000 -0.00001 -0.00001 2.07232 R20 2.06874 0.00000 0.00000 0.00000 0.00000 2.06873 R21 2.66191 -0.00001 0.00000 0.00000 0.00000 2.66191 R22 2.65789 0.00001 0.00000 -0.00001 -0.00001 2.65788 R23 2.63652 0.00001 0.00000 -0.00001 -0.00001 2.63651 R24 2.05765 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63889 0.00000 0.00000 0.00002 0.00002 2.63891 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63636 0.00000 0.00000 -0.00001 -0.00001 2.63634 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63979 -0.00001 0.00000 0.00000 0.00000 2.63980 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05503 0.00000 0.00000 -0.00001 -0.00001 2.05502 R32 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R33 2.07630 0.00000 0.00000 0.00001 0.00001 2.07631 R34 2.07010 0.00000 0.00000 -0.00001 -0.00001 2.07009 A1 2.17425 -0.00001 0.00000 -0.00005 -0.00005 2.17420 A2 2.09520 0.00001 0.00000 0.00004 0.00004 2.09523 A3 2.01374 0.00000 0.00000 0.00001 0.00001 2.01375 A4 2.26188 0.00004 -0.00001 0.00017 0.00016 2.26204 A5 2.03865 -0.00002 0.00000 -0.00008 -0.00008 2.03857 A6 1.98261 -0.00002 0.00000 -0.00009 -0.00008 1.98253 A7 1.85899 -0.00001 0.00000 -0.00003 -0.00003 1.85896 A8 1.90994 -0.00006 0.00000 0.00018 0.00019 1.91013 A9 2.06866 0.00008 -0.00001 -0.00007 -0.00008 2.06858 A10 1.85860 -0.00023 -0.00001 0.00003 0.00003 1.85863 A11 1.80746 0.00021 0.00001 0.00005 0.00006 1.80752 A12 1.94409 -0.00001 0.00000 -0.00016 -0.00016 1.94393 A13 1.93643 0.00000 0.00000 0.00001 0.00001 1.93644 A14 1.94936 0.00000 0.00000 -0.00007 -0.00007 1.94929 A15 1.93895 0.00001 0.00000 0.00007 0.00007 1.93902 A16 1.87943 0.00000 0.00000 0.00000 0.00000 1.87943 A17 1.87006 0.00000 0.00000 0.00000 0.00000 1.87006 A18 1.88646 0.00000 0.00000 -0.00001 -0.00001 1.88645 A19 1.95058 0.00001 0.00000 0.00006 0.00006 1.95064 A20 1.94190 -0.00001 0.00000 -0.00004 -0.00004 1.94186 A21 1.86269 0.00000 0.00000 -0.00001 0.00000 1.86269 A22 1.92729 0.00000 0.00000 0.00010 0.00010 1.92738 A23 1.90527 -0.00001 0.00000 -0.00008 -0.00008 1.90519 A24 1.87301 0.00000 0.00000 -0.00005 -0.00004 1.87297 A25 1.94035 0.00000 0.00000 -0.00006 -0.00006 1.94029 A26 1.94071 0.00000 0.00000 0.00009 0.00009 1.94080 A27 1.95175 0.00000 0.00000 -0.00004 -0.00003 1.95171 A28 1.87879 0.00000 0.00000 -0.00002 -0.00002 1.87878 A29 1.87869 0.00000 0.00000 -0.00002 -0.00002 1.87867 A30 1.87001 0.00000 0.00000 0.00004 0.00005 1.87005 A31 1.92466 0.00000 0.00000 -0.00006 -0.00006 1.92460 A32 1.94077 0.00000 0.00000 -0.00015 -0.00015 1.94062 A33 1.96510 0.00001 -0.00001 0.00012 0.00011 1.96521 A34 1.87333 0.00000 0.00000 0.00002 0.00002 1.87335 A35 1.88411 0.00000 0.00000 -0.00001 0.00000 1.88411 A36 1.87229 0.00000 0.00000 0.00008 0.00008 1.87237 A37 2.10291 0.00001 0.00000 -0.00008 -0.00008 2.10284 A38 2.13507 -0.00001 0.00000 0.00008 0.00008 2.13515 A39 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 A40 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A41 2.09190 0.00000 0.00000 0.00001 0.00001 2.09192 A42 2.06814 0.00000 0.00000 -0.00001 -0.00001 2.06812 A43 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A44 2.09377 0.00000 0.00000 -0.00001 -0.00001 2.09375 A45 2.09558 0.00000 0.00000 0.00001 0.00001 2.09559 A46 2.08718 0.00000 0.00000 0.00000 0.00000 2.08717 A47 2.09763 0.00000 0.00000 0.00001 0.00001 2.09764 A48 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09837 A49 2.09509 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09562 0.00000 0.00000 0.00001 0.00001 2.09563 A51 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A52 2.12193 0.00000 0.00000 0.00000 0.00000 2.12194 A53 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A54 2.07092 0.00000 0.00000 -0.00001 -0.00001 2.07091 A55 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A56 1.94385 0.00000 0.00000 0.00001 0.00001 1.94385 A57 1.94515 0.00000 0.00000 -0.00002 -0.00003 1.94513 A58 1.85921 0.00000 0.00000 -0.00001 -0.00001 1.85920 A59 1.88422 0.00000 0.00000 0.00002 0.00002 1.88424 A60 1.88355 0.00000 0.00000 0.00001 0.00001 1.88355 D1 -3.13718 0.00016 0.00001 -0.00013 -0.00012 -3.13730 D2 -0.00635 -0.00017 0.00000 -0.00005 -0.00006 -0.00641 D3 0.00179 0.00017 0.00001 0.00006 0.00007 0.00186 D4 3.13262 -0.00017 0.00000 0.00013 0.00013 3.13275 D5 2.10818 0.00000 0.00001 -0.00002 -0.00002 2.10817 D6 -2.10198 0.00000 0.00001 -0.00003 -0.00003 -2.10200 D7 0.00255 0.00000 0.00001 -0.00004 -0.00003 0.00253 D8 -1.03090 0.00000 0.00000 -0.00020 -0.00020 -1.03110 D9 1.04213 0.00000 0.00000 -0.00021 -0.00021 1.04192 D10 -3.13653 0.00000 0.00000 -0.00022 -0.00021 -3.13674 D11 -2.09440 -0.00065 0.00000 0.00000 0.00000 -2.09440 D12 2.18618 -0.00035 0.00001 -0.00011 -0.00011 2.18607 D13 -0.06860 -0.00033 0.00001 0.00000 0.00001 -0.06859 D14 1.05768 -0.00032 0.00001 -0.00007 -0.00006 1.05762 D15 -0.94493 -0.00002 0.00002 -0.00019 -0.00017 -0.94510 D16 3.08348 -0.00001 0.00002 -0.00007 -0.00005 3.08342 D17 0.91798 -0.00006 0.00000 0.00004 0.00004 0.91802 D18 3.01506 -0.00007 0.00000 0.00000 0.00000 3.01506 D19 -1.16037 -0.00007 0.00000 -0.00001 -0.00001 -1.16039 D20 -1.08488 0.00009 0.00000 -0.00003 -0.00003 -1.08491 D21 1.01220 0.00009 0.00000 -0.00007 -0.00007 1.01213 D22 3.11995 0.00009 0.00000 -0.00008 -0.00008 3.11987 D23 -3.04390 -0.00003 0.00000 -0.00004 -0.00004 -3.04394 D24 -0.94682 -0.00003 0.00000 -0.00008 -0.00008 -0.94690 D25 1.16094 -0.00003 0.00000 -0.00009 -0.00009 1.16084 D26 1.16309 -0.00007 -0.00001 -0.00014 -0.00015 1.16294 D27 -1.00033 -0.00008 0.00000 -0.00029 -0.00029 -1.00062 D28 -3.03835 -0.00008 -0.00001 -0.00021 -0.00022 -3.03857 D29 -3.06696 0.00012 -0.00001 -0.00018 -0.00019 -3.06715 D30 1.05281 0.00011 0.00000 -0.00033 -0.00033 1.05248 D31 -0.98521 0.00011 -0.00001 -0.00025 -0.00026 -0.98547 D32 -1.07585 -0.00004 -0.00001 -0.00018 -0.00019 -1.07604 D33 3.04392 -0.00005 0.00000 -0.00033 -0.00033 3.04359 D34 1.00590 -0.00005 -0.00001 -0.00025 -0.00026 1.00564 D35 3.09200 0.00000 0.00001 0.00218 0.00220 3.09419 D36 -1.09809 0.00000 0.00001 0.00218 0.00220 -1.09589 D37 0.99154 0.00000 0.00001 0.00228 0.00229 0.99384 D38 -1.01958 0.00000 0.00001 0.00225 0.00226 -1.01732 D39 1.07352 0.00000 0.00000 0.00225 0.00226 1.07578 D40 -3.12003 0.00000 0.00000 0.00235 0.00235 -3.11768 D41 1.03559 0.00000 0.00001 0.00221 0.00222 1.03781 D42 3.12870 0.00000 0.00001 0.00221 0.00222 3.13091 D43 -1.06486 0.00000 0.00001 0.00230 0.00231 -1.06254 D44 -3.04618 0.00000 0.00001 0.00024 0.00025 -3.04593 D45 -0.97024 0.00000 0.00001 0.00013 0.00014 -0.97009 D46 1.13150 0.00000 0.00001 0.00021 0.00022 1.13172 D47 1.06043 -0.00001 0.00001 0.00012 0.00013 1.06056 D48 3.13638 -0.00001 0.00002 0.00001 0.00002 3.13640 D49 -1.04508 0.00000 0.00001 0.00009 0.00010 -1.04497 D50 -1.01447 0.00000 0.00001 0.00019 0.00020 -1.01428 D51 1.06148 0.00000 0.00001 0.00008 0.00009 1.06157 D52 -3.11998 0.00000 0.00001 0.00016 0.00017 -3.11981 D53 1.19009 -0.00001 -0.00003 -0.00366 -0.00369 1.18640 D54 -1.95295 -0.00001 -0.00003 -0.00391 -0.00395 -1.95689 D55 -2.98219 0.00000 -0.00003 -0.00364 -0.00367 -2.98586 D56 0.15795 0.00000 -0.00003 -0.00389 -0.00392 0.15403 D57 -0.89316 0.00000 -0.00003 -0.00359 -0.00362 -0.89678 D58 2.24699 0.00000 -0.00003 -0.00384 -0.00387 2.24311 D59 -3.14083 0.00000 0.00000 -0.00027 -0.00027 -3.14110 D60 0.00475 0.00000 0.00000 -0.00028 -0.00028 0.00447 D61 0.00213 0.00000 0.00000 -0.00003 -0.00003 0.00211 D62 -3.13547 0.00000 0.00000 -0.00004 -0.00004 -3.13551 D63 -3.14085 0.00000 0.00000 0.00028 0.00028 -3.14057 D64 -0.00162 0.00000 0.00000 0.00027 0.00027 -0.00135 D65 -0.00065 0.00000 0.00000 0.00004 0.00003 -0.00062 D66 3.13857 0.00000 0.00000 0.00003 0.00003 3.13860 D67 -0.00217 0.00000 0.00000 0.00002 0.00002 -0.00215 D68 -3.14109 0.00000 0.00000 -0.00003 -0.00003 -3.14112 D69 3.13548 0.00000 0.00000 0.00003 0.00003 3.13552 D70 -0.00343 0.00000 0.00000 -0.00002 -0.00002 -0.00345 D71 0.00066 0.00000 0.00000 -0.00002 -0.00002 0.00064 D72 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D73 3.13957 0.00000 0.00000 0.00004 0.00004 3.13961 D74 -0.00076 0.00000 0.00000 0.00005 0.00005 -0.00071 D75 0.00079 0.00000 0.00000 0.00002 0.00002 0.00082 D76 -3.13996 0.00000 0.00000 0.00002 0.00002 -3.13993 D77 3.14112 0.00000 0.00000 0.00001 0.00001 3.14113 D78 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D79 -0.00079 0.00000 0.00000 -0.00003 -0.00003 -0.00082 D80 -3.14004 0.00000 0.00000 -0.00002 -0.00003 -3.14006 D81 3.13996 0.00000 0.00000 -0.00004 -0.00003 3.13993 D82 0.00071 0.00000 0.00000 -0.00003 -0.00003 0.00069 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012308 0.001800 NO RMS Displacement 0.002465 0.001200 NO Predicted change in Energy=-6.716189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565018 0.514364 0.565011 2 6 0 0.602986 -0.083734 0.819311 3 6 0 1.558486 0.117008 1.976750 4 1 0 2.518072 0.445283 1.538428 5 6 0 1.831297 -1.245064 2.662355 6 1 0 2.153693 -1.996222 1.928975 7 1 0 2.614919 -1.165339 3.423362 8 1 0 0.926155 -1.632251 3.145081 9 14 0 1.161681 1.483809 3.267496 10 6 0 -0.399080 1.078487 4.262735 11 1 0 -0.589532 1.840134 5.028237 12 1 0 -1.280920 1.031238 3.614734 13 1 0 -0.318753 0.110137 4.770333 14 6 0 0.997326 3.183585 2.441064 15 1 0 0.868141 3.964236 3.200224 16 1 0 1.896810 3.433144 1.865538 17 1 0 0.146601 3.236866 1.754146 18 6 0 2.647567 1.569983 4.446350 19 6 0 3.895160 2.038910 3.990463 20 6 0 5.003002 2.111854 4.835387 21 6 0 4.889659 1.716665 6.169948 22 6 0 3.665170 1.249827 6.648462 23 6 0 2.561889 1.178687 5.794592 24 1 0 1.617948 0.812715 6.191623 25 1 0 3.567669 0.941525 7.686602 26 1 0 5.750111 1.773706 6.831864 27 1 0 5.953148 2.478677 4.454648 28 1 0 4.008984 2.358628 2.955836 29 6 0 -1.431837 0.220981 -0.627826 30 1 0 -2.429115 -0.125131 -0.323143 31 1 0 -1.586696 1.119461 -1.240998 32 1 0 -0.987097 -0.550191 -1.266185 33 1 0 -0.950377 1.271150 1.247468 34 1 0 0.935824 -0.842500 0.102540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336646 0.000000 3 C 2.580729 1.514247 0.000000 4 H 3.233845 2.112947 1.104851 0.000000 5 C 3.638236 2.500849 1.549103 2.142929 0.000000 6 H 3.943962 2.700677 2.195973 2.499249 1.098191 7 H 4.593862 3.463932 2.202987 2.481221 1.095241 8 H 3.672644 2.812747 2.196531 3.071104 1.096458 9 Si 3.350334 2.960227 1.921360 2.430640 2.874253 10 C 3.744186 3.769889 3.159467 4.041358 3.596483 11 H 4.656033 4.778956 4.110318 4.876636 4.579984 12 H 3.174977 3.550585 3.403091 4.368836 3.971708 13 H 4.231876 4.061744 3.365736 4.313364 3.301947 14 C 3.617352 3.668919 3.151885 3.259712 4.511919 15 H 4.571642 4.703735 4.095684 4.226923 5.324827 16 H 4.033763 3.890631 3.335205 3.069248 4.746035 17 H 3.054907 3.479740 3.431688 3.669243 4.873473 18 C 5.147798 4.480012 3.065316 3.120534 3.431243 19 C 5.826761 5.039865 3.634391 3.232413 4.099743 20 C 7.196591 6.348985 4.900603 4.452221 5.103987 21 C 7.912922 7.088464 5.589144 5.356474 5.516215 22 C 7.446057 6.718211 5.248456 5.298639 5.047437 23 C 6.129224 5.494036 4.087774 4.319113 4.027312 24 H 6.042608 5.540352 4.272318 4.753678 4.090930 25 H 8.244915 7.549847 6.108932 6.256832 5.747975 26 H 8.985557 8.129808 6.624689 6.342811 6.469536 27 H 7.840554 6.957432 5.570504 4.943559 5.836799 28 H 5.480770 4.704327 3.462428 2.809404 4.220787 29 C 1.503433 2.515464 3.966945 4.510515 4.860311 30 H 2.161627 3.240455 4.609674 5.316529 5.321518 31 H 2.161397 3.238403 4.609878 5.002884 5.701738 32 H 2.159793 2.663688 4.176334 4.598155 4.884630 33 H 1.089483 2.105223 2.856272 3.577269 4.008859 34 H 2.075448 1.095567 2.195684 2.494728 2.741638 6 7 8 9 10 6 H 0.000000 7 H 1.770958 0.000000 8 H 1.765854 1.774084 0.000000 9 Si 3.858283 3.025587 3.127345 0.000000 10 C 4.627843 3.850129 3.217685 1.894931 0.000000 11 H 5.643433 4.677285 4.230961 2.508769 1.096526 12 H 4.878920 4.476509 3.490834 2.508325 1.095345 13 H 4.315444 3.470965 2.688336 2.517376 1.096271 14 C 5.331963 4.742853 4.867544 1.897167 3.114462 15 H 6.228627 5.423428 5.597059 2.498642 3.326007 16 H 5.435811 4.908008 5.313909 2.511137 4.069653 17 H 5.607513 5.315852 5.123544 2.528601 3.354010 18 C 4.393052 2.920540 3.861458 1.898679 3.091495 19 C 4.854352 3.496832 4.796570 2.881445 4.408746 20 C 5.782913 4.293803 5.787585 4.196244 5.529761 21 C 6.265532 4.585207 6.006199 4.730356 5.658223 22 C 5.924100 4.163811 5.299269 4.213447 4.715843 23 C 5.018931 3.334666 4.194866 2.905150 3.335260 24 H 5.132964 3.545407 3.967096 3.034644 2.803506 25 H 6.616642 4.849930 5.850413 5.060766 5.241824 26 H 7.154363 5.485007 6.961571 5.817427 6.700470 27 H 6.390587 5.048383 6.624602 5.035598 6.507546 28 H 4.843683 3.818420 5.046460 2.994924 4.772606 29 C 4.930441 5.891540 4.819691 4.847123 5.071439 30 H 5.438304 6.368722 5.055475 5.326837 5.157521 31 H 5.809193 6.680579 5.755347 5.292716 5.630558 32 H 4.707931 5.945147 4.928555 5.413747 5.793730 33 H 4.558007 4.835528 3.943608 2.930278 3.071301 34 H 2.479949 3.735163 3.143383 3.934421 4.772775 11 12 13 14 15 11 H 0.000000 12 H 1.769271 0.000000 13 H 1.769951 1.763406 0.000000 14 C 3.319102 3.346716 4.074757 0.000000 15 H 3.158837 3.659612 4.327591 1.096554 0.000000 16 H 4.326920 4.350495 4.938515 1.096622 1.766807 17 H 3.634889 3.219379 4.369253 1.094727 1.772238 18 C 3.300058 4.051523 3.321923 3.057480 3.232900 19 C 4.607488 5.286622 4.699513 3.479706 3.673446 20 C 5.602450 6.491948 5.686139 4.788196 4.816861 21 C 5.598239 6.713789 5.627380 5.586294 5.481190 22 C 4.590869 5.806470 4.549495 5.344063 5.204011 23 C 3.310025 4.420486 3.238673 4.208755 4.166391 24 H 2.698523 3.884784 2.502897 4.480278 4.409395 25 H 5.015648 6.332217 4.929514 6.256929 6.045811 26 H 6.591552 7.767662 6.621819 6.622375 6.466906 27 H 6.598742 7.425111 6.711660 5.395515 5.444058 28 H 5.070505 5.493559 5.203596 3.164747 3.535902 29 C 5.943246 4.321875 5.512836 4.908762 5.827163 30 H 5.990292 4.261739 5.518376 5.507172 6.325262 31 H 6.388819 4.866150 6.225955 4.949279 5.817510 32 H 6.744735 5.139126 6.109195 5.623407 6.615948 33 H 3.840334 2.402242 3.762643 2.979199 3.791171 34 H 5.812549 4.556353 4.926436 4.656376 5.718824 16 17 18 19 20 16 H 0.000000 17 H 1.764699 0.000000 18 C 3.270413 4.035009 0.000000 19 C 3.233048 4.526356 1.408621 0.000000 20 C 4.496025 5.860403 2.448070 1.395181 0.000000 21 C 5.516466 6.656344 2.831833 2.417235 1.396451 22 C 5.547101 6.346887 2.446898 2.782176 2.412494 23 C 4.578468 5.137598 1.406488 2.402598 2.783866 24 H 5.065513 5.266172 2.163226 3.396226 3.871140 25 H 6.548643 7.222626 3.426482 3.869489 3.399894 26 H 6.501235 7.702167 3.918923 3.403636 2.158342 27 H 4.905953 6.448530 3.428215 2.155035 1.087336 28 H 2.608566 4.139246 2.167268 1.088866 2.140486 29 C 5.254973 4.154614 6.648955 7.280821 8.650390 30 H 6.013757 4.717253 7.168974 7.955296 9.319383 31 H 5.209463 4.056922 7.104779 7.633106 9.018393 32 H 5.830228 4.974884 7.094996 7.627071 8.955274 33 H 3.628044 2.307406 4.823625 5.620739 7.001619 34 H 4.723642 4.471231 5.255362 5.672402 6.904345 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418435 1.396920 0.000000 24 H 3.394361 2.142635 1.087471 0.000000 25 H 2.156093 1.087332 2.155816 2.460278 0.000000 26 H 1.087090 2.157560 3.405106 4.290476 2.487198 27 H 2.157296 3.399667 3.871184 4.958475 4.301032 28 H 3.393851 3.870805 3.397776 4.310129 4.958133 29 C 9.402559 8.943286 7.623286 7.493746 9.728512 30 H 9.955747 9.361309 8.002296 7.726607 10.062564 31 H 9.860119 9.478537 8.167851 8.099857 10.310246 32 H 9.745305 9.355495 8.089430 8.016400 10.154974 33 H 7.650838 7.104539 5.746381 5.590271 7.872982 34 H 7.680858 7.394340 6.255297 6.346807 8.223585 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289202 2.457768 0.000000 29 C 10.470831 9.244822 6.856726 0.000000 30 H 11.031748 9.993470 7.640018 1.098722 0.000000 31 H 10.928306 9.546575 7.103561 1.098738 1.761004 32 H 10.787440 9.490467 7.158736 1.095446 1.774661 33 H 8.736967 7.707320 5.356901 2.202586 2.569647 34 H 8.677886 7.425941 5.275683 2.696339 3.466791 31 32 33 34 31 H 0.000000 32 H 1.774229 0.000000 33 H 2.573008 3.104364 0.000000 34 H 3.466625 2.378335 3.055508 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764589 0.3034863 0.2990587 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0741424675 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000074 0.000016 0.000008 Rot= 1.000000 0.000010 0.000012 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938125995 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406077 -0.000600643 0.000439885 2 6 0.000687803 0.000792540 -0.000700866 3 6 -0.000518592 0.000612414 0.000331164 4 1 0.000240512 -0.000786396 -0.000063871 5 6 -0.000001991 0.000004655 -0.000008497 6 1 0.000002149 -0.000000190 -0.000006194 7 1 0.000002222 0.000000203 -0.000005360 8 1 0.000004249 0.000000419 -0.000006888 9 14 0.000000651 -0.000000851 0.000001458 10 6 0.000003037 0.000000409 -0.000001053 11 1 -0.000001049 -0.000006422 0.000003721 12 1 -0.000002846 -0.000001845 0.000000985 13 1 -0.000002081 -0.000005111 0.000000937 14 6 -0.000000334 -0.000005208 0.000002447 15 1 -0.000003074 0.000001710 0.000004968 16 1 -0.000001382 0.000003306 0.000004384 17 1 -0.000000891 0.000002464 0.000003798 18 6 0.000006021 0.000002018 -0.000004251 19 6 -0.000010888 -0.000001965 -0.000002226 20 6 0.000003664 -0.000001836 0.000010547 21 6 0.000003843 -0.000001008 -0.000003045 22 6 -0.000007572 -0.000006207 -0.000000666 23 6 0.000001022 -0.000004293 0.000005886 24 1 -0.000002619 -0.000004972 -0.000001305 25 1 0.000000013 -0.000006233 -0.000000218 26 1 -0.000000726 -0.000003337 0.000002002 27 1 -0.000001137 0.000000744 0.000002809 28 1 0.000000330 -0.000000137 0.000002570 29 6 -0.000005407 0.000001215 -0.000003264 30 1 0.000003735 0.000003347 -0.000002409 31 1 0.000002629 0.000005992 0.000001258 32 1 0.000001634 0.000006616 -0.000003461 33 1 0.000000294 -0.000003064 -0.000001945 34 1 0.000002857 0.000001666 -0.000003300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792540 RMS 0.000191661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648031 RMS 0.000078312 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.45D-08 DEPred=-6.72D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.16D-02 DXMaxT set to 7.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00033 0.00094 0.00117 0.00253 0.00284 Eigenvalues --- 0.00588 0.01131 0.01206 0.01991 0.02019 Eigenvalues --- 0.02093 0.02135 0.02164 0.02417 0.02508 Eigenvalues --- 0.02543 0.02641 0.02712 0.02795 0.02959 Eigenvalues --- 0.03266 0.03562 0.03851 0.04289 0.04385 Eigenvalues --- 0.04906 0.05210 0.05305 0.05362 0.05480 Eigenvalues --- 0.07015 0.07127 0.08290 0.09126 0.11615 Eigenvalues --- 0.11885 0.12243 0.12409 0.12933 0.13185 Eigenvalues --- 0.13537 0.14025 0.14181 0.14223 0.14668 Eigenvalues --- 0.14879 0.15239 0.15616 0.15810 0.15966 Eigenvalues --- 0.16022 0.16082 0.16165 0.16650 0.16824 Eigenvalues --- 0.17063 0.18299 0.18943 0.19288 0.19657 Eigenvalues --- 0.19745 0.21906 0.22066 0.23133 0.23328 Eigenvalues --- 0.28426 0.31996 0.32335 0.33463 0.33632 Eigenvalues --- 0.33779 0.33800 0.33921 0.33946 0.33993 Eigenvalues --- 0.34063 0.34101 0.34256 0.34386 0.34433 Eigenvalues --- 0.34658 0.35009 0.35117 0.35133 0.35147 Eigenvalues --- 0.35160 0.35223 0.35745 0.37174 0.41443 Eigenvalues --- 0.41560 0.45589 0.45854 0.46797 0.60007 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.74721643D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36093 -0.33826 -0.02267 Iteration 1 RMS(Cart)= 0.00346786 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52589 0.00000 0.00000 0.00000 0.00000 2.52589 R2 2.84108 0.00000 0.00000 0.00001 0.00001 2.84109 R3 2.05882 0.00000 -0.00001 -0.00001 -0.00001 2.05881 R4 2.86151 0.00000 0.00002 -0.00001 0.00000 2.86152 R5 2.07032 0.00000 -0.00001 0.00001 0.00000 2.07032 R6 2.08787 0.00000 0.00000 0.00001 0.00000 2.08787 R7 2.92738 -0.00001 0.00001 -0.00001 0.00000 2.92738 R8 3.63084 0.00000 0.00001 -0.00002 -0.00001 3.63083 R9 2.07528 0.00000 0.00000 0.00001 0.00001 2.07529 R10 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R11 2.07201 0.00000 -0.00001 -0.00001 -0.00002 2.07199 R12 3.58090 0.00000 -0.00001 -0.00001 -0.00003 3.58087 R13 3.58513 0.00000 0.00001 0.00001 0.00002 3.58515 R14 3.58798 0.00000 0.00000 -0.00003 -0.00003 3.58796 R15 2.07213 0.00000 0.00001 0.00001 0.00001 2.07215 R16 2.06990 0.00000 -0.00001 0.00000 -0.00001 2.06989 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07166 R18 2.07219 0.00000 0.00000 0.00001 0.00000 2.07219 R19 2.07232 0.00000 0.00000 0.00000 0.00000 2.07231 R20 2.06873 0.00000 0.00000 0.00000 0.00001 2.06874 R21 2.66191 0.00000 0.00000 0.00000 0.00000 2.66191 R22 2.65788 0.00000 0.00000 -0.00001 -0.00001 2.65787 R23 2.63651 0.00001 0.00000 0.00000 0.00000 2.63651 R24 2.05766 0.00000 0.00000 0.00002 0.00002 2.05768 R25 2.63891 0.00000 0.00001 0.00001 0.00001 2.63892 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63634 0.00000 0.00000 0.00001 0.00000 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63980 0.00000 0.00000 0.00000 0.00000 2.63979 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R32 2.07628 0.00000 0.00000 -0.00001 -0.00001 2.07628 R33 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R34 2.07009 0.00000 0.00000 0.00000 -0.00001 2.07009 A1 2.17420 0.00000 -0.00001 0.00001 -0.00001 2.17419 A2 2.09523 0.00000 0.00001 0.00000 0.00001 2.09524 A3 2.01375 0.00000 0.00001 -0.00001 0.00000 2.01375 A4 2.26204 0.00001 0.00003 0.00000 0.00003 2.26207 A5 2.03857 -0.00001 -0.00002 0.00001 -0.00001 2.03856 A6 1.98253 -0.00001 -0.00001 -0.00001 -0.00002 1.98251 A7 1.85896 0.00000 -0.00001 -0.00004 -0.00005 1.85891 A8 1.91013 -0.00009 0.00009 -0.00002 0.00006 1.91019 A9 2.06858 0.00007 -0.00005 0.00001 -0.00005 2.06853 A10 1.85863 -0.00023 -0.00002 0.00001 -0.00001 1.85862 A11 1.80752 0.00021 0.00006 -0.00006 0.00000 1.80752 A12 1.94393 0.00001 -0.00006 0.00010 0.00004 1.94397 A13 1.93644 0.00000 0.00001 -0.00001 -0.00001 1.93644 A14 1.94929 0.00000 -0.00004 -0.00001 -0.00004 1.94924 A15 1.93902 0.00000 0.00003 0.00001 0.00004 1.93907 A16 1.87943 0.00000 0.00000 0.00000 0.00001 1.87944 A17 1.87006 0.00000 0.00000 -0.00001 -0.00001 1.87006 A18 1.88645 0.00000 -0.00001 0.00001 0.00001 1.88646 A19 1.95064 0.00001 0.00002 0.00016 0.00018 1.95082 A20 1.94186 -0.00001 -0.00003 -0.00012 -0.00015 1.94171 A21 1.86269 0.00000 0.00001 -0.00005 -0.00004 1.86264 A22 1.92738 0.00000 0.00002 0.00003 0.00005 1.92743 A23 1.90519 0.00000 -0.00002 0.00001 -0.00001 1.90518 A24 1.87297 0.00000 0.00000 -0.00004 -0.00003 1.87294 A25 1.94029 0.00000 -0.00003 0.00001 -0.00002 1.94027 A26 1.94080 0.00000 0.00002 0.00002 0.00004 1.94084 A27 1.95171 0.00000 0.00000 0.00002 0.00002 1.95173 A28 1.87878 0.00000 -0.00001 -0.00007 -0.00008 1.87870 A29 1.87867 0.00000 -0.00001 -0.00003 -0.00004 1.87863 A30 1.87005 0.00000 0.00002 0.00005 0.00007 1.87012 A31 1.92460 0.00000 -0.00001 -0.00001 -0.00002 1.92458 A32 1.94062 0.00000 -0.00005 -0.00011 -0.00016 1.94046 A33 1.96521 0.00000 0.00001 0.00006 0.00007 1.96528 A34 1.87335 0.00000 0.00001 -0.00002 -0.00001 1.87334 A35 1.88411 0.00000 0.00000 0.00001 0.00001 1.88412 A36 1.87237 0.00000 0.00004 0.00008 0.00011 1.87248 A37 2.10284 0.00000 -0.00003 -0.00003 -0.00006 2.10278 A38 2.13515 -0.00001 0.00003 0.00000 0.00003 2.13518 A39 2.04520 0.00000 0.00000 0.00003 0.00003 2.04523 A40 2.12314 0.00000 0.00000 -0.00001 -0.00001 2.12313 A41 2.09192 0.00000 0.00000 0.00001 0.00001 2.09193 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 A44 2.09375 0.00000 0.00000 0.00001 0.00000 2.09376 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08717 0.00000 0.00000 0.00001 0.00001 2.08719 A47 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A48 2.09837 0.00000 0.00000 -0.00001 -0.00001 2.09836 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09563 0.00000 0.00000 -0.00001 -0.00001 2.09562 A51 2.09248 0.00000 0.00000 0.00001 0.00001 2.09249 A52 2.12194 0.00000 0.00000 -0.00002 -0.00002 2.12192 A53 2.09033 0.00000 0.00000 -0.00002 -0.00001 2.09032 A54 2.07091 0.00000 0.00000 0.00004 0.00003 2.07094 A55 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A56 1.94385 0.00000 0.00000 -0.00003 -0.00003 1.94382 A57 1.94513 0.00000 -0.00001 0.00000 -0.00001 1.94512 A58 1.85920 0.00000 -0.00001 0.00002 0.00001 1.85921 A59 1.88424 0.00000 0.00001 0.00001 0.00002 1.88426 A60 1.88355 0.00000 0.00000 0.00001 0.00001 1.88356 D1 -3.13730 0.00017 -0.00002 -0.00003 -0.00005 -3.13735 D2 -0.00641 -0.00017 -0.00004 0.00000 -0.00004 -0.00645 D3 0.00186 0.00017 0.00007 -0.00001 0.00006 0.00192 D4 3.13275 -0.00017 0.00005 0.00002 0.00007 3.13282 D5 2.10817 0.00000 0.00003 -0.00007 -0.00004 2.10813 D6 -2.10200 0.00000 0.00002 -0.00007 -0.00005 -2.10205 D7 0.00253 0.00000 0.00002 -0.00009 -0.00006 0.00247 D8 -1.03110 0.00000 -0.00006 -0.00009 -0.00015 -1.03125 D9 1.04192 0.00000 -0.00006 -0.00010 -0.00015 1.04176 D10 -3.13674 0.00000 -0.00006 -0.00011 -0.00017 -3.13691 D11 -2.09440 -0.00065 0.00000 0.00000 0.00000 -2.09440 D12 2.18607 -0.00034 -0.00001 0.00002 0.00001 2.18608 D13 -0.06859 -0.00034 0.00004 -0.00010 -0.00007 -0.06866 D14 1.05762 -0.00032 0.00002 -0.00003 -0.00001 1.05761 D15 -0.94510 -0.00001 0.00001 -0.00001 0.00000 -0.94510 D16 3.08342 -0.00001 0.00006 -0.00013 -0.00008 3.08335 D17 0.91802 -0.00007 0.00003 -0.00036 -0.00033 0.91769 D18 3.01506 -0.00007 0.00001 -0.00036 -0.00036 3.01470 D19 -1.16039 -0.00007 0.00000 -0.00035 -0.00035 -1.16073 D20 -1.08491 0.00010 0.00001 -0.00030 -0.00029 -1.08520 D21 1.01213 0.00010 -0.00001 -0.00031 -0.00032 1.01181 D22 3.11987 0.00010 -0.00002 -0.00029 -0.00031 3.11956 D23 -3.04394 -0.00003 -0.00002 -0.00028 -0.00031 -3.04424 D24 -0.94690 -0.00003 -0.00004 -0.00029 -0.00033 -0.94723 D25 1.16084 -0.00003 -0.00005 -0.00027 -0.00032 1.16052 D26 1.16294 -0.00008 -0.00010 -0.00024 -0.00035 1.16259 D27 -1.00062 -0.00008 -0.00012 -0.00030 -0.00043 -1.00105 D28 -3.03857 -0.00008 -0.00011 -0.00017 -0.00028 -3.03885 D29 -3.06715 0.00011 -0.00010 -0.00033 -0.00044 -3.06759 D30 1.05248 0.00011 -0.00012 -0.00040 -0.00052 1.05196 D31 -0.98547 0.00011 -0.00011 -0.00026 -0.00038 -0.98584 D32 -1.07604 -0.00004 -0.00012 -0.00031 -0.00043 -1.07648 D33 3.04359 -0.00004 -0.00014 -0.00038 -0.00051 3.04307 D34 1.00564 -0.00004 -0.00013 -0.00024 -0.00037 1.00527 D35 3.09419 0.00000 0.00085 -0.00067 0.00018 3.09437 D36 -1.09589 0.00000 0.00084 -0.00074 0.00010 -1.09579 D37 0.99384 0.00000 0.00088 -0.00065 0.00023 0.99407 D38 -1.01732 0.00000 0.00084 -0.00069 0.00015 -1.01718 D39 1.07578 0.00000 0.00082 -0.00076 0.00007 1.07584 D40 -3.11768 0.00000 0.00087 -0.00067 0.00020 -3.11748 D41 1.03781 0.00000 0.00084 -0.00071 0.00013 1.03794 D42 3.13091 0.00000 0.00083 -0.00078 0.00005 3.13096 D43 -1.06254 0.00000 0.00087 -0.00069 0.00018 -1.06236 D44 -3.04593 0.00000 0.00012 -0.00065 -0.00053 -3.04646 D45 -0.97009 0.00000 0.00009 -0.00075 -0.00066 -0.97075 D46 1.13172 0.00000 0.00012 -0.00069 -0.00058 1.13114 D47 1.06056 0.00000 0.00009 -0.00078 -0.00069 1.05987 D48 3.13640 0.00000 0.00007 -0.00089 -0.00081 3.13559 D49 -1.04497 0.00000 0.00009 -0.00083 -0.00073 -1.04571 D50 -1.01428 0.00000 0.00011 -0.00079 -0.00068 -1.01496 D51 1.06157 0.00000 0.00009 -0.00090 -0.00081 1.06076 D52 -3.11981 0.00000 0.00011 -0.00084 -0.00073 -3.12054 D53 1.18640 -0.00001 -0.00146 -0.00383 -0.00529 1.18111 D54 -1.95689 -0.00001 -0.00156 -0.00415 -0.00570 -1.96260 D55 -2.98586 0.00000 -0.00144 -0.00366 -0.00510 -2.99097 D56 0.15403 0.00000 -0.00154 -0.00398 -0.00552 0.14851 D57 -0.89678 0.00000 -0.00143 -0.00364 -0.00507 -0.90186 D58 2.24311 0.00000 -0.00153 -0.00396 -0.00549 2.23762 D59 -3.14110 0.00000 -0.00010 -0.00037 -0.00047 -3.14157 D60 0.00447 0.00000 -0.00011 -0.00040 -0.00051 0.00397 D61 0.00211 0.00000 -0.00001 -0.00007 -0.00008 0.00203 D62 -3.13551 0.00000 -0.00002 -0.00010 -0.00011 -3.13562 D63 -3.14057 0.00000 0.00011 0.00037 0.00048 -3.14009 D64 -0.00135 0.00000 0.00011 0.00041 0.00051 -0.00084 D65 -0.00062 0.00000 0.00001 0.00007 0.00008 -0.00054 D66 3.13860 0.00000 0.00001 0.00010 0.00011 3.13871 D67 -0.00215 0.00000 0.00001 0.00002 0.00002 -0.00213 D68 -3.14112 0.00000 -0.00001 0.00001 -0.00001 -3.14113 D69 3.13552 0.00000 0.00001 0.00005 0.00006 3.13557 D70 -0.00345 0.00000 -0.00001 0.00004 0.00003 -0.00342 D71 0.00064 0.00000 -0.00001 0.00004 0.00003 0.00067 D72 -3.13967 0.00000 0.00000 0.00001 0.00000 -3.13967 D73 3.13961 0.00000 0.00001 0.00005 0.00006 3.13966 D74 -0.00071 0.00000 0.00002 0.00001 0.00003 -0.00068 D75 0.00082 0.00000 0.00001 -0.00004 -0.00003 0.00079 D76 -3.13993 0.00000 0.00001 -0.00006 -0.00005 -3.13999 D77 3.14113 0.00000 0.00001 -0.00001 0.00000 3.14113 D78 0.00038 0.00000 0.00000 -0.00003 -0.00003 0.00036 D79 -0.00082 0.00000 -0.00001 -0.00001 -0.00003 -0.00085 D80 -3.14006 0.00000 -0.00001 -0.00004 -0.00006 -3.14012 D81 3.13993 0.00000 -0.00001 0.00001 0.00000 3.13993 D82 0.00069 0.00000 -0.00001 -0.00002 -0.00003 0.00065 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.017797 0.001800 NO RMS Displacement 0.003468 0.001200 NO Predicted change in Energy=-4.224117D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565306 0.514559 0.565169 2 6 0 0.603319 -0.082687 0.818617 3 6 0 1.559006 0.117918 1.975929 4 1 0 2.518136 0.447430 1.537535 5 6 0 1.833325 -1.244455 2.660328 6 1 0 2.155870 -1.994797 1.926171 7 1 0 2.617375 -1.164641 3.420885 8 1 0 0.928826 -1.632759 3.143343 9 14 0 1.161366 1.483343 3.267863 10 6 0 -0.399059 1.076457 4.262965 11 1 0 -0.589902 1.837531 5.028949 12 1 0 -1.280954 1.029140 3.615053 13 1 0 -0.318101 0.107867 4.770007 14 6 0 0.996092 3.183643 2.442663 15 1 0 0.865885 3.963587 3.202379 16 1 0 1.895800 3.434270 1.867957 17 1 0 0.145729 3.236839 1.755286 18 6 0 2.647308 1.569464 4.446629 19 6 0 3.896155 2.033631 3.989308 20 6 0 5.003968 2.106969 4.834235 21 6 0 4.889322 1.716967 6.170217 22 6 0 3.663587 1.254858 6.650132 23 6 0 2.560341 1.183276 5.796254 24 1 0 1.615419 0.821006 6.194341 25 1 0 3.565105 0.950572 7.689363 26 1 0 5.749746 1.774335 6.832140 27 1 0 5.955111 2.470035 4.452385 28 1 0 4.011024 2.349210 2.953514 29 6 0 -1.432175 0.221432 -0.627703 30 1 0 -2.429032 -0.125915 -0.323061 31 1 0 -1.588054 1.120341 -1.239986 32 1 0 -0.986856 -0.548713 -1.266891 33 1 0 -0.951133 1.270449 1.248343 34 1 0 0.936632 -0.840534 0.101092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336646 0.000000 3 C 2.580749 1.514249 0.000000 4 H 3.233824 2.112911 1.104852 0.000000 5 C 3.638303 2.500904 1.549101 2.142920 0.000000 6 H 3.943854 2.700602 2.195970 2.499349 1.098196 7 H 4.593940 3.463935 2.202953 2.481055 1.095241 8 H 3.672926 2.813011 2.196555 3.071110 1.096450 9 Si 3.350298 2.960182 1.921353 2.430633 2.874284 10 C 3.743936 3.769869 3.159644 4.041494 3.597029 11 H 4.655769 4.778903 4.110451 4.876705 4.580506 12 H 3.174703 3.550592 3.403296 4.368931 3.972338 13 H 4.231686 4.061873 3.366081 4.313748 3.302749 14 C 3.617589 3.668884 3.151727 3.259254 4.511805 15 H 4.571540 4.703573 4.095579 4.226701 5.324797 16 H 4.034725 3.891094 3.335158 3.068826 4.745759 17 H 3.054956 3.479366 3.431283 3.668314 4.873302 18 C 5.147761 4.479952 3.065249 3.120653 3.430974 19 C 5.825542 5.037346 3.631242 3.228957 4.094790 20 C 7.195659 6.347086 4.898367 4.449906 5.100087 21 C 7.912983 7.088596 5.589277 5.356863 5.516199 22 C 7.447036 6.720181 5.250721 5.301193 5.051233 23 C 6.130342 5.496314 4.090543 4.322030 4.031930 24 H 6.044588 5.544314 4.276975 4.758182 4.099129 25 H 8.246486 7.552944 6.112371 6.260534 5.753990 26 H 8.985646 8.129988 6.624863 6.343250 6.469580 27 H 7.839016 6.954304 5.566959 4.939644 5.830782 28 H 5.478405 4.699400 3.456404 2.801870 4.212215 29 C 1.503439 2.515465 3.966960 4.510464 4.860397 30 H 2.161628 3.240440 4.609691 5.316485 5.321601 31 H 2.161382 3.238401 4.609875 5.002822 5.701802 32 H 2.159791 2.663678 4.176325 4.598051 4.884724 33 H 1.089476 2.105222 2.856309 3.577264 4.008946 34 H 2.075442 1.095569 2.195676 2.494669 2.741696 6 7 8 9 10 6 H 0.000000 7 H 1.770965 0.000000 8 H 1.765847 1.774081 0.000000 9 Si 3.858320 3.025756 3.127247 0.000000 10 C 4.628268 3.851039 3.218180 1.894917 0.000000 11 H 5.643866 4.678198 4.231425 2.508747 1.096534 12 H 4.879372 4.477427 3.491611 2.508340 1.095338 13 H 4.316147 3.472236 2.688985 2.517378 1.096273 14 C 5.331799 4.742684 4.867566 1.897179 3.114510 15 H 6.228571 5.423485 5.597011 2.498641 3.325724 16 H 5.435604 4.907367 5.313797 2.511025 4.069610 17 H 5.607127 5.315664 5.123761 2.528667 3.354473 18 C 4.392969 2.920339 3.860825 1.898665 3.091463 19 C 4.849058 3.491036 4.791985 2.881383 4.409075 20 C 5.778666 4.289151 5.783724 4.196191 5.530010 21 C 6.265850 4.585219 6.005677 4.730316 5.658165 22 C 5.928682 4.168521 5.302341 4.213437 4.715452 23 C 5.024071 3.340411 4.198789 2.905156 3.334732 24 H 5.141800 3.555105 3.975042 3.034654 2.802426 25 H 6.623860 4.857183 5.855755 5.060777 5.241245 26 H 7.154777 5.485070 6.961091 5.817386 6.700411 27 H 6.383629 5.041363 6.618916 5.035538 6.507951 28 H 4.833986 3.808916 5.039053 2.994844 4.773195 29 C 4.930315 5.891615 4.820077 4.847093 5.071195 30 H 5.438114 6.368855 5.055863 5.326858 5.157337 31 H 5.809096 6.680607 5.755677 5.292617 5.630107 32 H 4.707816 5.945174 4.929012 5.413696 5.793616 33 H 4.557932 4.835686 3.943842 2.930263 3.070890 34 H 2.479874 3.735100 3.143720 3.934380 4.772851 11 12 13 14 15 11 H 0.000000 12 H 1.769223 0.000000 13 H 1.769934 1.763448 0.000000 14 C 3.319076 3.346837 4.074804 0.000000 15 H 3.158447 3.659262 4.327339 1.096556 0.000000 16 H 4.326680 4.350720 4.938443 1.096620 1.766800 17 H 3.635393 3.219952 4.369685 1.094730 1.772249 18 C 3.300074 4.051508 3.321821 3.057445 3.233180 19 C 4.609123 5.286921 4.698725 3.482098 3.677842 20 C 5.603739 6.492177 5.685504 4.789772 4.820137 21 C 5.598117 6.713737 5.627347 5.585967 5.481186 22 C 4.589108 5.806129 4.550197 5.342147 5.201091 23 C 3.307693 4.420061 3.239616 4.206532 4.162871 24 H 2.693493 3.883944 2.505154 4.476684 4.403345 25 H 5.012842 6.331703 4.930728 6.254143 6.041281 26 H 6.591406 7.767606 6.621803 6.622000 6.466846 27 H 6.600734 7.425493 6.710731 5.398156 5.449169 28 H 5.073240 5.494110 5.202364 3.169710 3.544015 29 C 5.942971 4.321602 5.512652 4.909004 5.827034 30 H 5.990120 4.261571 5.518155 5.507620 6.325285 31 H 6.388288 4.865598 6.225585 4.949438 5.817257 32 H 6.744578 5.139017 6.109212 5.623464 6.615729 33 H 3.839929 2.401735 3.762240 2.979663 3.791148 34 H 5.812582 4.556456 4.926721 4.656231 5.718615 16 17 18 19 20 16 H 0.000000 17 H 1.764773 0.000000 18 C 3.269835 4.035017 0.000000 19 C 3.234709 4.528163 1.408621 0.000000 20 C 4.496804 5.861657 2.448059 1.395181 0.000000 21 C 5.515410 6.656072 2.831808 2.417234 1.396457 22 C 5.544737 6.345320 2.446880 2.782186 2.412508 23 C 4.576037 5.135844 1.406482 2.402615 2.783883 24 H 5.062150 5.263216 2.163211 3.396231 3.871156 25 H 6.545542 7.220278 3.426471 3.869499 3.399903 26 H 6.500108 7.701842 3.918897 3.403635 2.158346 27 H 4.907854 6.450679 3.428209 2.155038 1.087336 28 H 2.613420 4.142963 2.167283 1.088878 2.140498 29 C 5.256050 4.154647 6.648926 7.279558 8.649390 30 H 6.014952 4.717736 7.168926 7.954129 9.318421 31 H 5.210645 4.056751 7.104759 7.632573 9.018002 32 H 5.831049 4.974606 7.094938 7.624954 8.953567 33 H 3.629197 2.307983 4.823611 5.620635 7.001544 34 H 4.723956 4.470666 5.255302 5.669023 6.901713 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418435 1.396919 0.000000 24 H 3.394372 2.142653 1.087469 0.000000 25 H 2.156089 1.087332 2.155821 2.460316 0.000000 26 H 1.087090 2.157555 3.405102 4.290487 2.487182 27 H 2.157305 3.399681 3.871201 4.958491 4.301038 28 H 3.393865 3.870827 3.397802 4.310138 4.958156 29 C 9.402641 8.944363 7.624470 7.495839 9.730264 30 H 9.955761 9.362263 8.003365 7.728569 10.064167 31 H 9.860196 9.479019 8.168343 8.100683 10.311021 32 H 9.745427 9.357283 8.091379 8.019847 10.157888 33 H 7.650825 7.104590 5.746437 5.590357 7.873085 34 H 7.681070 7.397085 6.258363 6.352098 8.227927 26 27 28 29 30 26 H 0.000000 27 H 2.487852 0.000000 28 H 4.289217 2.457782 0.000000 29 C 10.470948 9.243133 6.854266 0.000000 30 H 11.031785 9.991882 7.637834 1.098718 0.000000 31 H 10.928415 9.545895 7.102481 1.098738 1.761008 32 H 10.787616 9.487564 7.154619 1.095443 1.774667 33 H 8.736960 7.707211 5.356709 2.202586 2.569695 34 H 8.678169 7.421506 5.269028 2.696323 3.466739 31 32 33 34 31 H 0.000000 32 H 1.774233 0.000000 33 H 2.572933 3.104356 0.000000 34 H 3.466635 2.378307 3.055501 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2765928 0.3035280 0.2990144 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0770234039 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000037 -0.000123 0.000064 Rot= 1.000000 0.000025 0.000020 0.000039 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938126059 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402022 -0.000599381 0.000432682 2 6 0.000692364 0.000785931 -0.000700387 3 6 -0.000527026 0.000614406 0.000337168 4 1 0.000241710 -0.000785683 -0.000064684 5 6 0.000003031 0.000003540 -0.000014094 6 1 0.000002480 0.000000647 -0.000004532 7 1 0.000001193 -0.000000638 -0.000005202 8 1 -0.000000400 0.000001273 -0.000005931 9 14 0.000002908 0.000002423 -0.000004385 10 6 0.000000950 0.000002437 0.000005721 11 1 -0.000001736 -0.000006812 0.000001340 12 1 -0.000003992 -0.000003842 0.000000068 13 1 -0.000000469 -0.000005080 -0.000002986 14 6 -0.000005627 -0.000008504 0.000011004 15 1 -0.000002063 0.000002347 0.000003702 16 1 -0.000000542 0.000004353 0.000003540 17 1 0.000000679 0.000002953 0.000000905 18 6 0.000004152 -0.000002439 -0.000001873 19 6 -0.000005568 0.000001010 0.000000595 20 6 0.000002220 -0.000002848 0.000007286 21 6 0.000000549 -0.000000403 0.000000024 22 6 -0.000002199 -0.000004438 -0.000000116 23 6 -0.000001368 -0.000002696 0.000001190 24 1 -0.000001471 -0.000005743 -0.000001685 25 1 -0.000000217 -0.000007111 -0.000000552 26 1 -0.000000081 -0.000003349 0.000001566 27 1 -0.000000966 0.000000468 0.000003516 28 1 -0.000000236 0.000000012 0.000001426 29 6 -0.000000809 0.000006452 0.000003042 30 1 0.000001552 0.000002058 -0.000002906 31 1 0.000001697 0.000004435 0.000000153 32 1 0.000000797 0.000004692 -0.000004916 33 1 -0.000001280 -0.000001630 0.000002311 34 1 0.000001791 0.000001159 -0.000002988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785931 RMS 0.000191633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646966 RMS 0.000078176 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.33D-08 DEPred=-4.22D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.35D-02 DXMaxT set to 7.01D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00014 0.00090 0.00120 0.00254 0.00287 Eigenvalues --- 0.00651 0.01127 0.01208 0.01999 0.02030 Eigenvalues --- 0.02092 0.02135 0.02167 0.02415 0.02511 Eigenvalues --- 0.02519 0.02640 0.02722 0.02796 0.02985 Eigenvalues --- 0.03261 0.03561 0.03874 0.04299 0.04377 Eigenvalues --- 0.04901 0.05230 0.05306 0.05371 0.05485 Eigenvalues --- 0.07012 0.07128 0.08324 0.09091 0.11622 Eigenvalues --- 0.11932 0.12276 0.12424 0.12875 0.13180 Eigenvalues --- 0.13806 0.14033 0.14171 0.14326 0.14670 Eigenvalues --- 0.14870 0.15312 0.15616 0.15821 0.15989 Eigenvalues --- 0.16023 0.16110 0.16174 0.16689 0.16879 Eigenvalues --- 0.17072 0.18546 0.19023 0.19317 0.19709 Eigenvalues --- 0.20088 0.21934 0.22070 0.22957 0.23303 Eigenvalues --- 0.28378 0.32017 0.32571 0.33462 0.33655 Eigenvalues --- 0.33775 0.33832 0.33930 0.33947 0.33994 Eigenvalues --- 0.34080 0.34141 0.34260 0.34380 0.34504 Eigenvalues --- 0.34693 0.35013 0.35119 0.35133 0.35147 Eigenvalues --- 0.35164 0.35220 0.35734 0.37642 0.41436 Eigenvalues --- 0.41555 0.45644 0.45859 0.46813 0.60018 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.62808348D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.30970 -1.31861 -0.00255 0.01146 Iteration 1 RMS(Cart)= 0.00611642 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52589 0.00000 0.00000 0.00000 0.00000 2.52589 R2 2.84109 0.00000 0.00002 -0.00001 0.00001 2.84109 R3 2.05881 0.00000 -0.00002 0.00001 -0.00001 2.05880 R4 2.86152 -0.00001 0.00001 -0.00002 -0.00001 2.86151 R5 2.07032 0.00000 0.00001 0.00000 0.00000 2.07033 R6 2.08787 0.00000 0.00000 0.00000 0.00001 2.08788 R7 2.92738 -0.00001 -0.00001 -0.00002 -0.00002 2.92735 R8 3.63083 0.00000 -0.00002 -0.00002 -0.00004 3.63079 R9 2.07529 0.00000 0.00001 0.00000 0.00001 2.07530 R10 2.06971 0.00000 0.00000 0.00000 0.00000 2.06970 R11 2.07199 0.00000 -0.00002 0.00001 -0.00001 2.07198 R12 3.58087 0.00001 -0.00003 0.00001 -0.00003 3.58085 R13 3.58515 0.00000 0.00003 -0.00002 0.00001 3.58516 R14 3.58796 0.00000 -0.00003 0.00000 -0.00003 3.58793 R15 2.07215 0.00000 0.00002 -0.00001 0.00001 2.07216 R16 2.06989 0.00000 -0.00001 0.00001 0.00000 2.06989 R17 2.07166 0.00000 0.00001 0.00000 0.00000 2.07166 R18 2.07219 0.00000 0.00001 0.00000 0.00001 2.07220 R19 2.07231 0.00000 0.00000 0.00001 0.00000 2.07232 R20 2.06874 0.00000 0.00001 0.00000 0.00001 2.06875 R21 2.66191 0.00000 0.00000 0.00001 0.00001 2.66192 R22 2.65787 0.00000 -0.00001 -0.00002 -0.00003 2.65783 R23 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R24 2.05768 0.00000 0.00003 0.00001 0.00004 2.05772 R25 2.63892 0.00000 0.00002 0.00001 0.00002 2.63894 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63635 0.00000 0.00000 -0.00001 -0.00001 2.63634 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63979 0.00000 0.00000 0.00001 0.00001 2.63980 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05502 0.00000 0.00000 0.00000 -0.00001 2.05501 R32 2.07628 0.00000 -0.00001 0.00000 -0.00001 2.07627 R33 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R34 2.07009 0.00000 -0.00001 0.00001 0.00000 2.07009 A1 2.17419 0.00000 -0.00001 0.00003 0.00002 2.17421 A2 2.09524 0.00000 0.00001 -0.00002 -0.00001 2.09523 A3 2.01375 0.00000 0.00000 -0.00001 -0.00001 2.01374 A4 2.26207 0.00000 0.00005 -0.00006 -0.00001 2.26206 A5 2.03856 0.00000 -0.00002 0.00002 0.00000 2.03857 A6 1.98251 0.00000 -0.00003 0.00004 0.00001 1.98252 A7 1.85891 0.00000 -0.00007 -0.00003 -0.00009 1.85881 A8 1.91019 -0.00009 0.00007 -0.00003 0.00004 1.91023 A9 2.06853 0.00008 -0.00005 0.00006 0.00001 2.06854 A10 1.85862 -0.00023 0.00000 -0.00001 -0.00001 1.85861 A11 1.80752 0.00021 -0.00002 0.00000 -0.00002 1.80750 A12 1.94397 0.00001 0.00006 0.00000 0.00006 1.94403 A13 1.93644 0.00000 -0.00001 0.00002 0.00002 1.93646 A14 1.94924 0.00000 -0.00005 0.00002 -0.00003 1.94921 A15 1.93907 0.00000 0.00005 -0.00005 0.00001 1.93908 A16 1.87944 0.00000 0.00001 -0.00001 0.00000 1.87943 A17 1.87006 0.00000 -0.00001 0.00001 0.00000 1.87005 A18 1.88646 0.00000 0.00001 0.00001 0.00002 1.88647 A19 1.95082 0.00000 0.00023 -0.00001 0.00023 1.95104 A20 1.94171 0.00000 -0.00019 0.00006 -0.00013 1.94158 A21 1.86264 0.00000 -0.00006 -0.00009 -0.00015 1.86249 A22 1.92743 0.00000 0.00007 0.00004 0.00011 1.92753 A23 1.90518 0.00000 -0.00001 0.00005 0.00004 1.90522 A24 1.87294 0.00000 -0.00005 -0.00006 -0.00011 1.87283 A25 1.94027 0.00000 -0.00002 0.00008 0.00005 1.94032 A26 1.94084 0.00000 0.00006 0.00001 0.00007 1.94091 A27 1.95173 0.00000 0.00002 -0.00008 -0.00006 1.95168 A28 1.87870 0.00000 -0.00010 -0.00002 -0.00012 1.87858 A29 1.87863 0.00000 -0.00005 0.00002 -0.00003 1.87861 A30 1.87012 0.00000 0.00009 -0.00001 0.00008 1.87020 A31 1.92458 0.00000 -0.00003 0.00000 -0.00003 1.92455 A32 1.94046 0.00000 -0.00021 -0.00010 -0.00031 1.94015 A33 1.96528 0.00000 0.00010 0.00013 0.00023 1.96551 A34 1.87334 0.00000 -0.00002 -0.00005 -0.00007 1.87327 A35 1.88412 0.00000 0.00001 0.00001 0.00002 1.88414 A36 1.87248 0.00000 0.00014 0.00001 0.00015 1.87263 A37 2.10278 0.00000 -0.00008 -0.00003 -0.00011 2.10267 A38 2.13518 0.00000 0.00004 0.00002 0.00006 2.13524 A39 2.04523 0.00000 0.00004 0.00001 0.00005 2.04528 A40 2.12313 0.00000 -0.00002 -0.00001 -0.00002 2.12310 A41 2.09193 0.00000 0.00001 0.00000 0.00002 2.09194 A42 2.06813 0.00000 0.00000 0.00000 0.00001 2.06814 A43 2.09383 0.00000 -0.00001 0.00000 -0.00001 2.09382 A44 2.09376 0.00000 0.00000 0.00001 0.00001 2.09377 A45 2.09559 0.00000 0.00001 -0.00001 0.00000 2.09559 A46 2.08719 0.00000 0.00001 0.00000 0.00002 2.08720 A47 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09763 A48 2.09836 0.00000 -0.00001 0.00001 0.00000 2.09836 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09562 0.00000 -0.00001 0.00000 -0.00001 2.09561 A51 2.09249 0.00000 0.00001 0.00000 0.00001 2.09250 A52 2.12192 0.00000 -0.00002 0.00000 -0.00003 2.12189 A53 2.09032 0.00000 -0.00002 -0.00001 -0.00003 2.09029 A54 2.07094 0.00000 0.00004 0.00002 0.00006 2.07100 A55 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A56 1.94382 0.00000 -0.00004 0.00001 -0.00002 1.94380 A57 1.94512 0.00000 -0.00001 0.00002 0.00001 1.94513 A58 1.85921 0.00000 0.00001 0.00000 0.00001 1.85923 A59 1.88426 0.00000 0.00003 -0.00002 0.00000 1.88427 A60 1.88356 0.00000 0.00001 -0.00001 0.00000 1.88356 D1 -3.13735 0.00017 -0.00008 0.00011 0.00003 -3.13733 D2 -0.00645 -0.00017 -0.00005 0.00003 -0.00001 -0.00647 D3 0.00192 0.00017 0.00005 -0.00002 0.00003 0.00195 D4 3.13282 -0.00017 0.00009 -0.00010 -0.00001 3.13281 D5 2.10813 0.00000 -0.00007 0.00000 -0.00008 2.10805 D6 -2.10205 0.00000 -0.00008 0.00000 -0.00008 -2.10213 D7 0.00247 0.00000 -0.00010 0.00001 -0.00009 0.00238 D8 -1.03125 0.00000 -0.00020 0.00012 -0.00008 -1.03133 D9 1.04176 0.00000 -0.00021 0.00013 -0.00008 1.04168 D10 -3.13691 0.00000 -0.00023 0.00014 -0.00009 -3.13700 D11 -2.09440 -0.00065 0.00000 0.00000 0.00000 -2.09440 D12 2.18608 -0.00033 0.00000 0.00004 0.00004 2.18612 D13 -0.06866 -0.00034 -0.00011 0.00001 -0.00009 -0.06875 D14 1.05761 -0.00032 -0.00003 0.00007 0.00004 1.05765 D15 -0.94510 -0.00001 -0.00003 0.00011 0.00008 -0.94502 D16 3.08335 -0.00001 -0.00014 0.00009 -0.00005 3.08329 D17 0.91769 -0.00007 -0.00044 0.00002 -0.00042 0.91727 D18 3.01470 -0.00007 -0.00047 0.00003 -0.00044 3.01426 D19 -1.16073 -0.00007 -0.00046 0.00002 -0.00043 -1.16117 D20 -1.08520 0.00010 -0.00039 0.00007 -0.00033 -1.08553 D21 1.01181 0.00010 -0.00043 0.00008 -0.00035 1.01146 D22 3.11956 0.00010 -0.00041 0.00007 -0.00034 3.11922 D23 -3.04424 -0.00003 -0.00040 0.00007 -0.00033 -3.04457 D24 -0.94723 -0.00003 -0.00043 0.00008 -0.00034 -0.94758 D25 1.16052 -0.00003 -0.00042 0.00008 -0.00034 1.16018 D26 1.16259 -0.00008 -0.00043 0.00024 -0.00018 1.16241 D27 -1.00105 -0.00008 -0.00055 0.00015 -0.00040 -1.00144 D28 -3.03885 -0.00008 -0.00035 0.00025 -0.00010 -3.03895 D29 -3.06759 0.00011 -0.00056 0.00024 -0.00031 -3.06790 D30 1.05196 0.00011 -0.00067 0.00015 -0.00052 1.05144 D31 -0.98584 0.00012 -0.00048 0.00025 -0.00023 -0.98607 D32 -1.07648 -0.00003 -0.00054 0.00023 -0.00031 -1.07679 D33 3.04307 -0.00003 -0.00066 0.00014 -0.00052 3.04255 D34 1.00527 -0.00003 -0.00046 0.00024 -0.00023 1.00504 D35 3.09437 0.00000 0.00019 0.00049 0.00068 3.09505 D36 -1.09579 0.00000 0.00009 0.00052 0.00061 -1.09518 D37 0.99407 0.00000 0.00025 0.00046 0.00072 0.99478 D38 -1.01718 0.00000 0.00016 0.00060 0.00076 -1.01642 D39 1.07584 0.00000 0.00006 0.00063 0.00069 1.07653 D40 -3.11748 0.00000 0.00023 0.00057 0.00079 -3.11669 D41 1.03794 0.00000 0.00013 0.00058 0.00071 1.03865 D42 3.13096 0.00000 0.00003 0.00061 0.00064 3.13160 D43 -1.06236 0.00000 0.00020 0.00055 0.00074 -1.06162 D44 -3.04646 0.00000 -0.00071 -0.00084 -0.00155 -3.04802 D45 -0.97075 0.00000 -0.00088 -0.00097 -0.00185 -0.97260 D46 1.13114 0.00000 -0.00077 -0.00094 -0.00172 1.12943 D47 1.05987 0.00000 -0.00092 -0.00090 -0.00183 1.05804 D48 3.13559 0.00000 -0.00110 -0.00103 -0.00213 3.13346 D49 -1.04571 0.00000 -0.00099 -0.00100 -0.00199 -1.04770 D50 -1.01496 0.00000 -0.00092 -0.00096 -0.00187 -1.01683 D51 1.06076 0.00000 -0.00109 -0.00108 -0.00217 1.05859 D52 -3.12054 0.00000 -0.00098 -0.00105 -0.00204 -3.12257 D53 1.18111 0.00000 -0.00683 -0.00249 -0.00932 1.17179 D54 -1.96260 0.00000 -0.00737 -0.00272 -0.01009 -1.97269 D55 -2.99097 0.00000 -0.00659 -0.00252 -0.00912 -3.00008 D56 0.14851 0.00000 -0.00713 -0.00275 -0.00988 0.13863 D57 -0.90186 0.00000 -0.00655 -0.00248 -0.00903 -0.91089 D58 2.23762 0.00000 -0.00709 -0.00271 -0.00980 2.22782 D59 -3.14157 0.00000 -0.00061 -0.00025 -0.00086 3.14076 D60 0.00397 0.00000 -0.00066 -0.00032 -0.00098 0.00299 D61 0.00203 0.00000 -0.00010 -0.00003 -0.00013 0.00190 D62 -3.13562 0.00000 -0.00015 -0.00010 -0.00025 -3.13587 D63 -3.14009 0.00000 0.00062 0.00028 0.00090 -3.13918 D64 -0.00084 0.00000 0.00066 0.00032 0.00098 0.00014 D65 -0.00054 0.00000 0.00010 0.00005 0.00016 -0.00038 D66 3.13871 0.00000 0.00014 0.00009 0.00024 3.13894 D67 -0.00213 0.00000 0.00003 -0.00002 0.00001 -0.00213 D68 -3.14113 0.00000 -0.00001 -0.00002 -0.00003 -3.14116 D69 3.13557 0.00000 0.00008 0.00004 0.00012 3.13569 D70 -0.00342 0.00000 0.00004 0.00004 0.00008 -0.00334 D71 0.00067 0.00000 0.00004 0.00006 0.00010 0.00078 D72 -3.13967 0.00000 0.00001 0.00000 0.00001 -3.13966 D73 3.13966 0.00000 0.00008 0.00006 0.00014 3.13980 D74 -0.00068 0.00000 0.00004 0.00000 0.00004 -0.00064 D75 0.00079 0.00000 -0.00004 -0.00004 -0.00008 0.00071 D76 -3.13999 0.00000 -0.00007 -0.00009 -0.00016 -3.14015 D77 3.14113 0.00000 0.00000 0.00002 0.00002 3.14115 D78 0.00036 0.00000 -0.00003 -0.00003 -0.00006 0.00030 D79 -0.00085 0.00000 -0.00003 -0.00002 -0.00005 -0.00090 D80 -3.14012 0.00000 -0.00007 -0.00006 -0.00013 -3.14025 D81 3.13993 0.00000 0.00000 0.00003 0.00002 3.13995 D82 0.00065 0.00000 -0.00004 -0.00001 -0.00005 0.00060 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.031611 0.001800 NO RMS Displacement 0.006117 0.001200 NO Predicted change in Energy=-4.601626D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565500 0.515115 0.565160 2 6 0 0.604038 -0.080858 0.817384 3 6 0 1.559773 0.119396 1.974710 4 1 0 2.518272 0.450902 1.536430 5 6 0 1.836294 -1.243560 2.657031 6 1 0 2.159309 -1.992486 1.921628 7 1 0 2.620767 -1.163763 3.417153 8 1 0 0.932630 -1.633692 3.140123 9 14 0 1.160675 1.482443 3.268673 10 6 0 -0.399050 1.072586 4.263628 11 1 0 -0.590934 1.832777 5.030238 12 1 0 -1.281000 1.024571 3.615847 13 1 0 -0.316590 0.103731 4.769926 14 6 0 0.993622 3.183702 2.445798 15 1 0 0.860996 3.962257 3.206528 16 1 0 1.893969 3.436583 1.873078 17 1 0 0.144291 3.236659 1.757122 18 6 0 2.646872 1.568545 4.447093 19 6 0 3.897832 2.024321 3.987101 20 6 0 5.005699 2.098452 4.831885 21 6 0 4.888962 1.717736 6.170374 22 6 0 3.661145 1.263949 6.652892 23 6 0 2.557854 1.191467 5.799140 24 1 0 1.611299 0.835688 6.199183 25 1 0 3.561099 0.966794 7.694036 26 1 0 5.749428 1.775762 6.832187 27 1 0 5.958521 2.454873 4.447970 28 1 0 4.014387 2.332482 2.949240 29 6 0 -1.432350 0.222525 -0.627862 30 1 0 -2.428595 -0.126726 -0.323405 31 1 0 -1.589727 1.122140 -1.238721 32 1 0 -0.986137 -0.546002 -1.268373 33 1 0 -0.952166 1.269468 1.249548 34 1 0 0.938190 -0.837206 0.098666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336645 0.000000 3 C 2.580738 1.514244 0.000000 4 H 3.233750 2.112838 1.104856 0.000000 5 C 3.638334 2.500926 1.549088 2.142905 0.000000 6 H 3.943685 2.700471 2.195974 2.499475 1.098201 7 H 4.593995 3.463910 2.202917 2.480880 1.095240 8 H 3.673173 2.813252 2.196545 3.071095 1.096444 9 Si 3.350281 2.960164 1.921332 2.430599 2.874310 10 C 3.743947 3.770042 3.159858 4.041641 3.597562 11 H 4.655513 4.778923 4.110653 4.876826 4.581201 12 H 3.174614 3.550597 3.403331 4.368929 3.972565 13 H 4.232168 4.062538 3.366632 4.314216 3.303699 14 C 3.617875 3.668904 3.151575 3.258788 4.511692 15 H 4.571051 4.703277 4.095516 4.226749 5.324819 16 H 4.036658 3.892403 3.335529 3.068775 4.745699 17 H 3.054730 3.478562 3.430490 3.666733 4.872892 18 C 5.147665 4.479787 3.065044 3.120516 3.430641 19 C 5.823119 5.032690 3.625601 3.222518 4.086328 20 C 7.193758 6.343519 4.894335 4.445417 5.093541 21 C 7.913019 7.088725 5.589435 5.357096 5.516488 22 C 7.448876 6.723657 5.254632 5.305223 5.058121 23 C 6.132482 5.500373 4.095335 4.326742 4.040156 24 H 6.048424 5.551432 4.285079 4.765703 4.113483 25 H 8.249467 7.558448 6.118339 6.266557 5.764724 26 H 8.985720 8.130186 6.625091 6.343553 6.469996 27 H 7.835925 6.948494 5.560617 4.932370 5.820535 28 H 5.473758 4.690362 3.445663 2.788321 4.197327 29 C 1.503443 2.515483 3.966965 4.510402 4.860448 30 H 2.161626 3.240427 4.609662 5.316402 5.321615 31 H 2.161367 3.238422 4.609879 5.002767 5.701845 32 H 2.159803 2.663718 4.176362 4.598001 4.884823 33 H 1.089470 2.105212 2.856284 3.577190 4.008968 34 H 2.075446 1.095571 2.195676 2.494604 2.741705 6 7 8 9 10 6 H 0.000000 7 H 1.770965 0.000000 8 H 1.765844 1.774087 0.000000 9 Si 3.858358 3.025941 3.127111 0.000000 10 C 4.628696 3.851891 3.218629 1.894903 0.000000 11 H 5.644460 4.679350 4.232043 2.508781 1.096541 12 H 4.879420 4.477953 3.491824 2.508377 1.095336 13 H 4.317059 3.473413 2.689878 2.517324 1.096274 14 C 5.331651 4.742529 4.867555 1.897186 3.114619 15 H 6.228607 5.423766 5.596802 2.498630 3.324962 16 H 5.435766 4.906688 5.313875 2.510791 4.069539 17 H 5.606364 5.315294 5.123913 2.528853 3.355742 18 C 4.392793 2.920096 3.860196 1.898650 3.091484 19 C 4.839770 3.481324 4.784439 2.881285 4.409701 20 C 5.771247 4.281520 5.777616 4.196106 5.530517 21 C 6.266465 4.585627 6.005585 4.730260 5.658177 22 C 5.936728 4.176862 5.308546 4.213435 4.714911 23 C 5.033040 3.350363 4.206334 2.905175 3.333948 24 H 5.157166 3.571627 3.989521 3.034673 2.800713 25 H 6.636493 4.869828 5.865961 5.060807 5.240388 26 H 7.155573 5.485598 6.961124 5.817329 6.700427 27 H 6.371453 5.029683 6.609569 5.035444 6.508718 28 H 4.816912 3.792736 5.026350 2.994709 4.774241 29 C 4.930130 5.891663 4.820413 4.847077 5.071192 30 H 5.437839 6.368929 5.056165 5.326847 5.157351 31 H 5.808956 6.680626 5.755968 5.292554 5.629921 32 H 4.707680 5.945210 4.929459 5.413702 5.793749 33 H 4.557775 4.835800 3.943991 2.930242 3.070729 34 H 2.479716 3.734977 3.144023 3.934363 4.773094 11 12 13 14 15 11 H 0.000000 12 H 1.769149 0.000000 13 H 1.769923 1.763499 0.000000 14 C 3.318908 3.347352 4.074856 0.000000 15 H 3.157326 3.658646 4.326563 1.096562 0.000000 16 H 4.326038 4.351491 4.938239 1.096623 1.766764 17 H 3.636583 3.221746 4.370885 1.094734 1.772269 18 C 3.300495 4.051550 3.321447 3.057311 3.233917 19 C 4.612359 5.287498 4.697110 3.486290 3.686091 20 C 5.606445 6.492654 5.684145 4.792488 4.826399 21 C 5.598429 6.713756 5.627081 5.585266 5.481494 22 C 4.586584 5.805664 4.551269 5.338612 5.196069 23 C 3.304143 4.419437 3.241124 4.202467 4.156711 24 H 2.685228 3.882614 2.509043 4.470189 4.392536 25 H 5.008505 6.330946 4.932724 6.249050 6.033331 26 H 6.591696 7.767628 6.621569 6.621208 6.467065 27 H 6.604651 7.426228 6.708841 5.402787 5.458769 28 H 5.078312 5.495100 5.199961 3.178530 3.558967 29 C 5.942642 4.321487 5.513179 4.909307 5.826455 30 H 5.989836 4.261474 5.518667 5.508083 6.324683 31 H 6.387679 4.865354 6.225903 4.949688 5.816575 32 H 6.744426 5.138993 6.109950 5.623629 6.615213 33 H 3.839456 2.401558 3.762440 2.980167 3.790572 34 H 5.812696 4.556488 4.927525 4.656158 5.718358 16 17 18 19 20 16 H 0.000000 17 H 1.764876 0.000000 18 C 3.268331 4.035030 0.000000 19 C 3.237136 4.531186 1.408626 0.000000 20 C 4.497555 5.863700 2.448046 1.395179 0.000000 21 C 5.512820 6.655511 2.831770 2.417233 1.396469 22 C 5.539845 6.342588 2.446850 2.782199 2.412527 23 C 4.571133 5.132837 1.406465 2.402639 2.783908 24 H 5.055664 5.258201 2.163171 3.396232 3.871178 25 H 6.539323 7.216219 3.426449 3.869512 3.399916 26 H 6.497358 7.701173 3.918860 3.403630 2.158348 27 H 4.910643 6.454234 3.428206 2.155044 1.087335 28 H 2.621705 4.149256 2.167317 1.088900 2.140519 29 C 5.258257 4.154389 6.648834 7.277032 8.647336 30 H 6.017164 4.718123 7.168818 7.951801 9.316499 31 H 5.213068 4.056239 7.104684 7.631281 9.016933 32 H 5.833070 4.973933 7.094830 7.621005 8.950328 33 H 3.631206 2.308611 4.823569 5.620185 7.001179 34 H 4.725180 4.469578 5.255098 5.662839 6.896816 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418437 1.396924 0.000000 24 H 3.394394 2.142691 1.087464 0.000000 25 H 2.156080 1.087332 2.155831 2.460385 0.000000 26 H 1.087090 2.157551 3.405103 4.290517 2.487167 27 H 2.157315 3.399694 3.871226 4.958513 4.301042 28 H 3.393892 3.870864 3.397843 4.310146 4.958192 29 C 9.402694 8.946376 7.626725 7.499887 9.733573 30 H 9.955794 9.364167 8.005489 7.732473 10.067352 31 H 9.860164 9.479943 8.169377 8.102533 10.312579 32 H 9.745576 9.360534 8.094962 8.026215 10.163202 33 H 7.650767 7.104843 5.746748 5.590921 7.873537 34 H 7.681274 7.401839 6.263723 6.361443 8.235515 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289240 2.457810 0.000000 29 C 10.471046 9.239720 6.849418 0.000000 30 H 11.031863 9.988713 7.633474 1.098715 0.000000 31 H 10.928402 9.544144 7.100003 1.098738 1.761014 32 H 10.787839 9.482094 7.146969 1.095442 1.774667 33 H 8.736907 7.706665 5.355894 2.202575 2.569704 34 H 8.678474 7.413363 5.256965 2.696355 3.466723 31 32 33 34 31 H 0.000000 32 H 1.774232 0.000000 33 H 2.572872 3.104354 0.000000 34 H 3.466700 2.378367 3.055495 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2767525 0.3036084 0.2989345 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0817284423 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000116 -0.000200 0.000132 Rot= 1.000000 0.000042 0.000028 0.000063 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938126134 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404654 -0.000601483 0.000430408 2 6 0.000691172 0.000782272 -0.000700016 3 6 -0.000528372 0.000616454 0.000334694 4 1 0.000244467 -0.000784961 -0.000065759 5 6 0.000004686 -0.000001421 -0.000012988 6 1 0.000002348 0.000002785 -0.000003861 7 1 0.000000619 -0.000000524 -0.000004547 8 1 -0.000001606 0.000000857 -0.000004820 9 14 0.000002025 0.000003707 -0.000007557 10 6 -0.000002474 -0.000000012 0.000007744 11 1 -0.000001525 -0.000006324 -0.000000409 12 1 -0.000002521 -0.000003185 -0.000001463 13 1 0.000001142 -0.000004732 -0.000004372 14 6 -0.000008048 -0.000005346 0.000013493 15 1 -0.000000794 0.000001160 0.000003667 16 1 -0.000000116 0.000004594 0.000002762 17 1 0.000000938 0.000001040 0.000000739 18 6 0.000001973 -0.000004306 0.000000483 19 6 0.000001582 0.000002628 0.000003701 20 6 -0.000000650 -0.000001696 0.000001716 21 6 -0.000002519 -0.000001844 0.000003510 22 6 0.000002275 -0.000003851 0.000000669 23 6 -0.000003613 -0.000001864 -0.000002962 24 1 -0.000000301 -0.000005928 -0.000000249 25 1 -0.000000705 -0.000007267 -0.000000304 26 1 -0.000000174 -0.000003318 0.000001553 27 1 -0.000000973 0.000000369 0.000003857 28 1 -0.000001368 -0.000000464 0.000001526 29 6 0.000004514 0.000009293 0.000004718 30 1 0.000000047 0.000001866 -0.000002690 31 1 0.000000208 0.000003537 -0.000000869 32 1 0.000001160 0.000004082 -0.000004655 33 1 -0.000000328 0.000001393 0.000005051 34 1 0.000001582 0.000002488 -0.000002768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784961 RMS 0.000191569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645873 RMS 0.000078038 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.54D-08 DEPred=-4.60D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.43D-02 DXMaxT set to 7.01D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00004 0.00088 0.00120 0.00255 0.00289 Eigenvalues --- 0.00642 0.01147 0.01213 0.02002 0.02042 Eigenvalues --- 0.02092 0.02135 0.02168 0.02415 0.02484 Eigenvalues --- 0.02519 0.02639 0.02727 0.02817 0.02976 Eigenvalues --- 0.03266 0.03564 0.03872 0.04301 0.04380 Eigenvalues --- 0.04903 0.05232 0.05303 0.05384 0.05477 Eigenvalues --- 0.07016 0.07130 0.08304 0.09180 0.11630 Eigenvalues --- 0.11970 0.12269 0.12415 0.12818 0.13108 Eigenvalues --- 0.13806 0.14069 0.14186 0.14212 0.14678 Eigenvalues --- 0.14877 0.15264 0.15655 0.15829 0.15987 Eigenvalues --- 0.16025 0.16128 0.16202 0.16676 0.16854 Eigenvalues --- 0.17077 0.18564 0.19068 0.19308 0.19717 Eigenvalues --- 0.20192 0.21944 0.22068 0.23250 0.23435 Eigenvalues --- 0.28361 0.32091 0.32672 0.33469 0.33659 Eigenvalues --- 0.33780 0.33842 0.33942 0.33948 0.33995 Eigenvalues --- 0.34088 0.34132 0.34268 0.34377 0.34504 Eigenvalues --- 0.34702 0.35007 0.35120 0.35133 0.35151 Eigenvalues --- 0.35164 0.35268 0.35763 0.38867 0.41443 Eigenvalues --- 0.41556 0.45646 0.45856 0.46804 0.60026 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is 3.64D-05 Eigenvector: D54 D56 D58 D53 D55 1 0.41518 0.40915 0.40599 0.38236 0.37633 D57 D51 D48 D52 D49 1 0.37317 0.08123 0.07897 0.07542 0.07315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.54823699D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.70199 -1.43427 -0.22083 -0.02608 -0.02081 Iteration 1 RMS(Cart)= 0.01290722 RMS(Int)= 0.00005828 Iteration 2 RMS(Cart)= 0.00009698 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52589 0.00000 0.00000 0.00001 0.00001 2.52590 R2 2.84109 0.00000 0.00002 -0.00002 -0.00001 2.84109 R3 2.05880 0.00000 -0.00002 0.00001 -0.00001 2.05879 R4 2.86151 -0.00001 -0.00001 -0.00001 -0.00003 2.86148 R5 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R6 2.08788 0.00000 0.00001 0.00001 0.00002 2.08790 R7 2.92735 0.00000 -0.00004 0.00003 -0.00001 2.92734 R8 3.63079 0.00000 -0.00007 -0.00002 -0.00009 3.63070 R9 2.07530 0.00000 0.00002 -0.00001 0.00001 2.07531 R10 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 R11 2.07198 0.00000 -0.00002 0.00001 -0.00002 2.07196 R12 3.58085 0.00000 -0.00005 0.00000 -0.00005 3.58080 R13 3.58516 0.00000 0.00003 -0.00001 0.00002 3.58518 R14 3.58793 0.00000 -0.00006 0.00001 -0.00005 3.58788 R15 2.07216 0.00000 0.00003 -0.00001 0.00002 2.07218 R16 2.06989 0.00000 -0.00001 0.00000 -0.00001 2.06988 R17 2.07166 0.00000 0.00000 -0.00001 0.00000 2.07166 R18 2.07220 0.00000 0.00002 0.00000 0.00002 2.07222 R19 2.07232 0.00000 0.00001 0.00001 0.00002 2.07233 R20 2.06875 0.00000 0.00002 0.00000 0.00001 2.06876 R21 2.66192 0.00000 0.00002 0.00002 0.00004 2.66196 R22 2.65783 0.00000 -0.00006 -0.00002 -0.00008 2.65775 R23 2.63651 0.00000 -0.00001 -0.00002 -0.00003 2.63648 R24 2.05772 0.00000 0.00008 0.00001 0.00009 2.05781 R25 2.63894 0.00000 0.00004 0.00002 0.00006 2.63901 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63634 0.00000 -0.00001 -0.00002 -0.00003 2.63631 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63980 0.00000 0.00002 0.00002 0.00003 2.63984 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05501 0.00000 -0.00002 0.00000 -0.00002 2.05499 R32 2.07627 0.00000 -0.00001 0.00001 0.00000 2.07627 R33 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 R34 2.07009 0.00000 0.00000 0.00001 0.00000 2.07009 A1 2.17421 0.00000 0.00004 0.00000 0.00004 2.17425 A2 2.09523 0.00000 -0.00002 -0.00002 -0.00004 2.09520 A3 2.01374 0.00000 -0.00002 0.00002 0.00000 2.01373 A4 2.26206 -0.00001 -0.00003 -0.00005 -0.00008 2.26198 A5 2.03857 0.00000 0.00001 0.00002 0.00003 2.03859 A6 1.98252 0.00000 0.00002 0.00004 0.00005 1.98257 A7 1.85881 0.00000 -0.00017 0.00003 -0.00015 1.85866 A8 1.91023 -0.00009 0.00011 -0.00006 0.00005 1.91029 A9 2.06854 0.00007 -0.00003 0.00002 -0.00001 2.06853 A10 1.85861 -0.00023 -0.00004 0.00001 -0.00004 1.85858 A11 1.80750 0.00021 0.00000 0.00004 0.00004 1.80754 A12 1.94403 0.00001 0.00010 -0.00002 0.00008 1.94410 A13 1.93646 0.00000 0.00003 -0.00001 0.00002 1.93647 A14 1.94921 0.00000 -0.00008 0.00003 -0.00006 1.94915 A15 1.93908 0.00000 0.00004 -0.00004 0.00000 1.93908 A16 1.87943 0.00000 0.00000 0.00000 -0.00001 1.87943 A17 1.87005 0.00000 -0.00001 0.00002 0.00001 1.87007 A18 1.88647 0.00000 0.00003 0.00000 0.00003 1.88651 A19 1.95104 0.00000 0.00044 -0.00008 0.00036 1.95140 A20 1.94158 0.00000 -0.00028 0.00014 -0.00014 1.94144 A21 1.86249 0.00000 -0.00027 -0.00005 -0.00031 1.86218 A22 1.92753 0.00000 0.00018 0.00001 0.00019 1.92773 A23 1.90522 0.00000 0.00007 0.00007 0.00013 1.90535 A24 1.87283 0.00000 -0.00018 -0.00009 -0.00027 1.87256 A25 1.94032 0.00000 0.00008 0.00007 0.00015 1.94047 A26 1.94091 0.00000 0.00012 -0.00004 0.00008 1.94099 A27 1.95168 0.00000 -0.00009 -0.00007 -0.00015 1.95152 A28 1.87858 0.00000 -0.00023 -0.00002 -0.00025 1.87833 A29 1.87861 0.00000 -0.00006 0.00003 -0.00002 1.87858 A30 1.87020 0.00000 0.00016 0.00002 0.00018 1.87039 A31 1.92455 0.00000 -0.00005 -0.00004 -0.00009 1.92447 A32 1.94015 0.00000 -0.00057 -0.00005 -0.00063 1.93952 A33 1.96551 0.00000 0.00040 0.00009 0.00049 1.96600 A34 1.87327 0.00000 -0.00011 -0.00004 -0.00015 1.87313 A35 1.88414 0.00000 0.00004 0.00003 0.00007 1.88420 A36 1.87263 0.00000 0.00030 0.00001 0.00031 1.87294 A37 2.10267 0.00000 -0.00021 -0.00004 -0.00025 2.10242 A38 2.13524 0.00000 0.00012 0.00003 0.00015 2.13539 A39 2.04528 0.00000 0.00009 0.00000 0.00009 2.04537 A40 2.12310 0.00000 -0.00004 0.00000 -0.00004 2.12306 A41 2.09194 0.00000 0.00003 -0.00002 0.00001 2.09195 A42 2.06814 0.00000 0.00002 0.00002 0.00003 2.06817 A43 2.09382 0.00000 -0.00003 -0.00001 -0.00003 2.09378 A44 2.09377 0.00000 0.00003 0.00001 0.00004 2.09381 A45 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09559 A46 2.08720 0.00000 0.00003 0.00000 0.00004 2.08724 A47 2.09763 0.00000 -0.00002 -0.00001 -0.00003 2.09759 A48 2.09836 0.00000 -0.00001 0.00001 0.00000 2.09835 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09509 A50 2.09561 0.00000 -0.00002 0.00001 -0.00001 2.09559 A51 2.09250 0.00000 0.00002 -0.00001 0.00001 2.09251 A52 2.12189 0.00000 -0.00005 -0.00001 -0.00006 2.12183 A53 2.09029 0.00000 -0.00006 0.00001 -0.00005 2.09024 A54 2.07100 0.00000 0.00011 0.00000 0.00011 2.07111 A55 1.94419 0.00000 -0.00001 -0.00001 -0.00002 1.94417 A56 1.94380 0.00000 -0.00005 0.00004 0.00000 1.94380 A57 1.94513 0.00000 0.00002 0.00000 0.00002 1.94515 A58 1.85923 0.00000 0.00002 -0.00001 0.00001 1.85924 A59 1.88427 0.00000 0.00001 -0.00002 -0.00001 1.88426 A60 1.88356 0.00000 0.00000 -0.00001 0.00000 1.88356 D1 -3.13733 0.00017 0.00005 0.00004 0.00010 -3.13723 D2 -0.00647 -0.00017 -0.00005 0.00005 -0.00001 -0.00648 D3 0.00195 0.00017 0.00011 -0.00001 0.00010 0.00205 D4 3.13281 -0.00017 0.00000 -0.00001 0.00000 3.13281 D5 2.10805 0.00000 -0.00011 -0.00001 -0.00012 2.10793 D6 -2.10213 0.00000 -0.00012 0.00000 -0.00012 -2.10225 D7 0.00238 0.00000 -0.00013 0.00002 -0.00011 0.00227 D8 -1.03133 0.00000 -0.00017 0.00004 -0.00013 -1.03145 D9 1.04168 0.00000 -0.00017 0.00004 -0.00013 1.04155 D10 -3.13700 0.00000 -0.00019 0.00007 -0.00012 -3.13711 D11 -2.09440 -0.00065 0.00000 0.00000 0.00000 -2.09440 D12 2.18612 -0.00033 0.00008 0.00001 0.00009 2.18621 D13 -0.06875 -0.00033 -0.00015 0.00008 -0.00007 -0.06882 D14 1.05765 -0.00032 0.00010 0.00000 0.00010 1.05775 D15 -0.94502 -0.00001 0.00019 0.00001 0.00019 -0.94483 D16 3.08329 -0.00001 -0.00004 0.00008 0.00003 3.08333 D17 0.91727 -0.00007 -0.00079 0.00011 -0.00068 0.91659 D18 3.01426 -0.00007 -0.00083 0.00012 -0.00072 3.01355 D19 -1.16117 -0.00007 -0.00083 0.00012 -0.00071 -1.16187 D20 -1.08553 0.00010 -0.00062 0.00011 -0.00052 -1.08605 D21 1.01146 0.00010 -0.00067 0.00011 -0.00055 1.01091 D22 3.11922 0.00010 -0.00066 0.00011 -0.00054 3.11867 D23 -3.04457 -0.00003 -0.00065 0.00007 -0.00058 -3.04515 D24 -0.94758 -0.00003 -0.00069 0.00008 -0.00061 -0.94819 D25 1.16018 -0.00003 -0.00068 0.00008 -0.00061 1.15957 D26 1.16241 -0.00008 -0.00046 0.00016 -0.00030 1.16211 D27 -1.00144 -0.00008 -0.00082 0.00011 -0.00071 -1.00215 D28 -3.03895 -0.00008 -0.00029 0.00016 -0.00013 -3.03908 D29 -3.06790 0.00011 -0.00069 0.00023 -0.00046 -3.06836 D30 1.05144 0.00012 -0.00105 0.00018 -0.00087 1.05057 D31 -0.98607 0.00012 -0.00053 0.00024 -0.00029 -0.98637 D32 -1.07679 -0.00003 -0.00070 0.00025 -0.00045 -1.07724 D33 3.04255 -0.00003 -0.00106 0.00020 -0.00086 3.04169 D34 1.00504 -0.00003 -0.00053 0.00025 -0.00028 1.00476 D35 3.09505 0.00000 0.00136 0.00028 0.00164 3.09669 D36 -1.09518 0.00000 0.00121 0.00027 0.00148 -1.09370 D37 0.99478 0.00000 0.00144 0.00023 0.00167 0.99645 D38 -1.01642 0.00000 0.00145 0.00040 0.00186 -1.01456 D39 1.07653 0.00000 0.00130 0.00040 0.00170 1.07823 D40 -3.11669 0.00000 0.00153 0.00035 0.00188 -3.11480 D41 1.03865 0.00000 0.00138 0.00035 0.00173 1.04038 D42 3.13160 0.00000 0.00123 0.00034 0.00157 3.13317 D43 -1.06162 0.00000 0.00146 0.00030 0.00175 -1.05987 D44 -3.04802 0.00000 -0.00275 -0.00033 -0.00307 -3.05109 D45 -0.97260 0.00000 -0.00328 -0.00044 -0.00372 -0.97632 D46 1.12943 0.00000 -0.00303 -0.00040 -0.00343 1.12600 D47 1.05804 0.00000 -0.00325 -0.00033 -0.00358 1.05447 D48 3.13346 0.00000 -0.00378 -0.00044 -0.00422 3.12924 D49 -1.04770 0.00000 -0.00353 -0.00040 -0.00393 -1.05163 D50 -1.01683 0.00000 -0.00332 -0.00036 -0.00369 -1.02052 D51 1.05859 0.00000 -0.00386 -0.00047 -0.00433 1.05426 D52 -3.12257 0.00000 -0.00361 -0.00043 -0.00404 -3.12662 D53 1.17179 0.00000 -0.01757 -0.00204 -0.01961 1.15217 D54 -1.97269 0.00000 -0.01901 -0.00231 -0.02132 -1.99401 D55 -3.00008 0.00000 -0.01716 -0.00214 -0.01929 -3.01938 D56 0.13863 0.00000 -0.01860 -0.00240 -0.02100 0.11763 D57 -0.91089 0.00000 -0.01701 -0.00213 -0.01914 -0.93003 D58 2.22782 0.00000 -0.01845 -0.00240 -0.02085 2.20698 D59 3.14076 0.00000 -0.00161 -0.00030 -0.00191 3.13884 D60 0.00299 0.00000 -0.00182 -0.00036 -0.00218 0.00081 D61 0.00190 0.00000 -0.00025 -0.00004 -0.00029 0.00161 D62 -3.13587 0.00000 -0.00045 -0.00010 -0.00056 -3.13643 D63 -3.13918 0.00000 0.00168 0.00030 0.00198 -3.13720 D64 0.00014 0.00000 0.00183 0.00033 0.00216 0.00230 D65 -0.00038 0.00000 0.00029 0.00004 0.00033 -0.00005 D66 3.13894 0.00000 0.00043 0.00007 0.00050 3.13945 D67 -0.00213 0.00000 0.00002 0.00000 0.00001 -0.00211 D68 -3.14116 0.00000 -0.00005 -0.00001 -0.00007 -3.14122 D69 3.13569 0.00000 0.00022 0.00006 0.00028 3.13597 D70 -0.00334 0.00000 0.00015 0.00005 0.00020 -0.00314 D71 0.00078 0.00000 0.00018 0.00005 0.00023 0.00101 D72 -3.13966 0.00000 0.00001 0.00001 0.00001 -3.13965 D73 3.13980 0.00000 0.00025 0.00006 0.00032 3.14012 D74 -0.00064 0.00000 0.00008 0.00002 0.00010 -0.00054 D75 0.00071 0.00000 -0.00014 -0.00005 -0.00020 0.00051 D76 -3.14015 0.00000 -0.00028 -0.00006 -0.00035 -3.14049 D77 3.14115 0.00000 0.00003 -0.00001 0.00002 3.14117 D78 0.00030 0.00000 -0.00011 -0.00002 -0.00013 0.00017 D79 -0.00090 0.00000 -0.00010 0.00001 -0.00009 -0.00099 D80 -3.14025 0.00000 -0.00024 -0.00002 -0.00026 -3.14052 D81 3.13995 0.00000 0.00004 0.00002 0.00006 3.14001 D82 0.00060 0.00000 -0.00010 -0.00001 -0.00011 0.00049 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.067165 0.001800 NO RMS Displacement 0.012909 0.001200 NO Predicted change in Energy=-9.613056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565737 0.516454 0.565082 2 6 0 0.605603 -0.077046 0.814776 3 6 0 1.561401 0.122394 1.972172 4 1 0 2.518666 0.457914 1.534221 5 6 0 1.842284 -1.241811 2.650186 6 1 0 2.166397 -1.987754 1.912234 7 1 0 2.627464 -1.162123 3.409586 8 1 0 0.940226 -1.635700 3.133210 9 14 0 1.159245 1.480440 3.270369 10 6 0 -0.399007 1.064142 4.264909 11 1 0 -0.593341 1.822498 5.032734 12 1 0 -1.280965 1.014425 3.617273 13 1 0 -0.313230 0.094794 4.769708 14 6 0 0.988323 3.183774 2.452575 15 1 0 0.850811 3.959302 3.215542 16 1 0 1.889871 3.441439 1.883872 17 1 0 0.141027 3.236329 1.761355 18 6 0 2.645985 1.566549 4.448063 19 6 0 3.901260 2.004600 3.982572 20 6 0 5.009246 2.080557 4.827011 21 6 0 4.888269 1.719607 6.170624 22 6 0 3.656225 1.283385 6.658494 23 6 0 2.552814 1.208864 5.805044 24 1 0 1.602943 0.866790 6.209134 25 1 0 3.553006 1.001397 7.703539 26 1 0 5.748837 1.779145 6.832170 27 1 0 5.965493 2.422931 4.438854 28 1 0 4.021217 2.296940 2.940480 29 6 0 -1.432595 0.225074 -0.628224 30 1 0 -2.427629 -0.127924 -0.324130 31 1 0 -1.592944 1.126110 -1.236206 32 1 0 -0.984683 -0.540226 -1.271411 33 1 0 -0.953992 1.267695 1.251981 34 1 0 0.941386 -0.830338 0.093612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336648 0.000000 3 C 2.580679 1.514229 0.000000 4 H 3.233605 2.112721 1.104867 0.000000 5 C 3.638367 2.500957 1.549081 2.142880 0.000000 6 H 3.943404 2.700241 2.195982 2.499656 1.098205 7 H 4.594057 3.463864 2.202869 2.480595 1.095238 8 H 3.673550 2.813629 2.196534 3.071067 1.096434 9 Si 3.350135 2.960104 1.921285 2.430595 2.874338 10 C 3.743859 3.770275 3.160180 4.041904 3.598352 11 H 4.654721 4.778798 4.110999 4.877117 4.582444 12 H 3.174176 3.550273 3.403105 4.368753 3.972473 13 H 4.233253 4.063898 3.367671 4.315074 3.305318 14 C 3.618332 3.669033 3.151389 3.258164 4.511552 15 H 4.569983 4.702755 4.095457 4.227090 5.324868 16 H 4.040391 3.895131 3.336428 3.069049 4.745770 17 H 3.054228 3.477110 3.429067 3.663925 4.872170 18 C 5.147368 4.479435 3.064628 3.120217 3.430042 19 C 5.817893 5.022901 3.613772 3.209085 4.068639 20 C 7.189638 6.336036 4.885913 4.436037 5.079995 21 C 7.913018 7.089026 5.589825 5.357529 5.517382 22 C 7.452706 6.730981 5.262871 5.313532 5.072823 23 C 6.136937 5.508899 4.105390 4.336476 4.057560 24 H 6.056504 5.566383 4.302058 4.781269 4.143621 25 H 8.255712 7.570025 6.130882 6.278990 5.787481 26 H 8.985801 8.130641 6.625634 6.344124 6.471192 27 H 7.829287 6.936299 5.547344 4.917195 5.799183 28 H 5.463772 4.671279 3.423006 2.759935 4.165907 29 C 1.503438 2.515508 3.966940 4.510305 4.860510 30 H 2.161610 3.240400 4.609557 5.316249 5.321602 31 H 2.161359 3.238475 4.609884 5.002708 5.701919 32 H 2.159813 2.663779 4.176414 4.597968 4.884965 33 H 1.089465 2.105187 2.856150 3.576976 4.008959 34 H 2.075465 1.095571 2.195701 2.494546 2.741714 6 7 8 9 10 6 H 0.000000 7 H 1.770964 0.000000 8 H 1.765848 1.774100 0.000000 9 Si 3.858401 3.026250 3.126837 0.000000 10 C 4.629304 3.853228 3.219229 1.894878 0.000000 11 H 5.645503 4.681470 4.233102 2.508883 1.096551 12 H 4.878990 4.478427 3.491585 2.508413 1.095332 13 H 4.318647 3.475263 2.691447 2.517184 1.096274 14 C 5.331466 4.742306 4.867536 1.897195 3.114816 15 H 6.228712 5.424310 5.596321 2.498578 3.323427 16 H 5.436305 4.905571 5.314133 2.510320 4.069378 17 H 5.604992 5.314642 5.124195 2.529237 3.358246 18 C 4.392437 2.919663 3.859126 1.898624 3.091591 19 C 4.820264 3.461070 4.768745 2.881081 4.410950 20 C 5.755769 4.265789 5.765107 4.195925 5.531570 21 C 6.267934 4.586822 6.005915 4.730148 5.658328 22 C 5.953732 4.194552 5.322156 4.213447 4.714046 23 C 5.051896 3.371257 4.222639 2.905231 3.332598 24 H 5.189340 3.606051 4.020319 3.034761 2.797636 25 H 6.663102 4.896476 5.888023 5.060887 5.238943 26 H 7.157456 5.487085 6.961768 5.817216 6.700600 27 H 6.345950 5.005442 6.590182 5.035243 6.510256 28 H 4.780821 3.758687 4.999531 2.994393 4.776221 29 C 4.929836 5.891715 4.820907 4.846917 5.071005 30 H 5.437404 6.369000 5.056583 5.326623 5.157093 31 H 5.808741 6.680661 5.756417 5.292382 5.629529 32 H 4.707466 5.945258 4.930113 5.413619 5.793777 33 H 4.557489 4.835918 3.944209 2.930003 3.070371 34 H 2.479446 3.734785 3.144481 3.934328 4.773408 11 12 13 14 15 11 H 0.000000 12 H 1.768994 0.000000 13 H 1.769917 1.763615 0.000000 14 C 3.318427 3.348472 4.074916 0.000000 15 H 3.154948 3.657616 4.324909 1.096572 0.000000 16 H 4.324655 4.353076 4.937786 1.096632 1.766683 17 H 3.638700 3.225422 4.373303 1.094741 1.772326 18 C 3.301604 4.051665 3.320613 3.056997 3.235278 19 C 4.619247 5.288605 4.693492 3.495217 3.703300 20 C 5.612299 6.493601 5.681135 4.798214 4.839329 21 C 5.599413 6.713890 5.626559 5.583659 5.481771 22 C 4.581763 5.804930 4.553772 5.330941 5.185056 23 C 3.297166 4.418372 3.244577 4.193680 4.143338 24 H 2.668513 3.880266 2.517866 4.456221 4.369316 25 H 4.999960 6.329693 4.937315 6.238028 6.016077 26 H 6.592653 7.767784 6.621136 6.619390 6.467128 27 H 6.612982 7.427654 6.704629 5.412616 5.478768 28 H 5.088888 5.496911 5.194512 3.197339 3.590346 29 C 5.941596 4.320916 5.514311 4.909794 5.825198 30 H 5.988719 4.260805 5.519734 5.508735 6.323199 31 H 6.386218 4.864778 6.226739 4.950154 5.815236 32 H 6.743727 5.138478 6.111400 5.623966 6.614191 33 H 3.838225 2.401180 3.763067 2.980834 3.789147 34 H 5.812732 4.556114 4.929077 4.656179 5.717980 16 17 18 19 20 16 H 0.000000 17 H 1.765088 0.000000 18 C 3.265271 4.035019 0.000000 19 C 3.242643 4.537655 1.408647 0.000000 20 C 4.499397 5.868017 2.448022 1.395163 0.000000 21 C 5.507389 6.654202 2.831692 2.417225 1.396501 22 C 5.529396 6.336607 2.446789 2.782221 2.412567 23 C 4.560644 5.126281 1.406421 2.402688 2.783965 24 H 5.041729 5.247347 2.163093 3.396241 3.871226 25 H 6.525975 7.207363 3.426399 3.869534 3.399947 26 H 6.491571 7.699616 3.918782 3.403612 2.158357 27 H 4.916909 6.461813 3.428208 2.155053 1.087334 28 H 2.639875 4.162772 2.167381 1.088948 2.140566 29 C 5.262548 4.153797 6.648538 7.271600 8.642901 30 H 6.021331 4.718627 7.168446 7.946708 9.312290 31 H 5.217819 4.055250 7.104465 7.628477 9.014571 32 H 5.837168 4.972651 7.094549 7.612681 8.943514 33 H 3.634832 2.309556 4.823286 5.618953 7.000128 34 H 4.727868 4.467631 5.254709 5.649932 6.886644 21 22 23 24 25 21 C 0.000000 22 C 1.395076 0.000000 23 C 2.418441 1.396942 0.000000 24 H 3.394428 2.142765 1.087454 0.000000 25 H 2.156057 1.087332 2.155855 2.460510 0.000000 26 H 1.087090 2.157537 3.405110 4.290571 2.487137 27 H 2.157338 3.399719 3.871281 4.958559 4.301050 28 H 3.393953 3.870936 3.397918 4.310160 4.958264 29 C 9.402727 8.950552 7.631400 7.508380 9.740492 30 H 9.955780 9.368143 8.009905 7.740705 10.074067 31 H 9.859994 9.481814 8.171497 8.106419 10.315784 32 H 9.745885 9.367336 8.102433 8.039531 10.174328 33 H 7.650443 7.105261 5.747307 5.592138 7.874424 34 H 7.681808 7.411872 6.274990 6.381027 8.251473 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289292 2.457886 0.000000 29 C 10.471179 9.232419 6.839031 0.000000 30 H 11.031959 9.981852 7.623992 1.098714 0.000000 31 H 10.928261 9.540336 7.094671 1.098735 1.761018 32 H 10.788317 9.470606 7.130819 1.095444 1.774662 33 H 8.736590 7.705193 5.353792 2.202564 2.569724 34 H 8.679236 7.396387 5.231624 2.696429 3.466721 31 32 33 34 31 H 0.000000 32 H 1.774231 0.000000 33 H 2.572816 3.104355 0.000000 34 H 3.466833 2.378486 3.055489 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2770948 0.3038064 0.2987424 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0946878034 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000211 -0.000431 0.000266 Rot= 1.000000 0.000088 0.000058 0.000128 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938126357 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404001 -0.000603482 0.000428354 2 6 0.000683483 0.000783606 -0.000696570 3 6 -0.000525040 0.000612269 0.000331540 4 1 0.000246464 -0.000782387 -0.000070202 5 6 0.000003733 -0.000004262 -0.000009160 6 1 0.000002316 0.000003740 -0.000003922 7 1 0.000000538 -0.000000183 -0.000005068 8 1 -0.000000638 0.000000590 -0.000004777 9 14 0.000001188 0.000002945 -0.000006825 10 6 -0.000005814 -0.000002842 0.000008303 11 1 -0.000001033 -0.000005199 -0.000001961 12 1 -0.000000957 -0.000002680 -0.000002563 13 1 0.000002549 -0.000003776 -0.000004170 14 6 -0.000007177 0.000000144 0.000011845 15 1 -0.000000574 -0.000000119 0.000003867 16 1 -0.000001161 0.000004025 0.000001288 17 1 -0.000000276 -0.000000215 0.000001552 18 6 0.000001581 -0.000001139 -0.000001282 19 6 0.000004666 0.000002718 0.000006165 20 6 -0.000001636 -0.000000391 0.000000243 21 6 -0.000002223 -0.000004405 0.000005251 22 6 0.000002867 -0.000002335 0.000001369 23 6 -0.000004170 -0.000002917 -0.000006565 24 1 0.000000750 -0.000005230 0.000003544 25 1 -0.000001442 -0.000006952 0.000000126 26 1 -0.000000656 -0.000003638 0.000001759 27 1 -0.000001336 0.000000535 0.000003872 28 1 -0.000002870 -0.000004445 0.000005371 29 6 0.000006574 0.000008450 0.000004217 30 1 -0.000000391 0.000002225 -0.000003027 31 1 -0.000000536 0.000003693 -0.000001480 32 1 0.000001637 0.000004406 -0.000003982 33 1 0.000001309 0.000003351 0.000005190 34 1 0.000002278 0.000003902 -0.000002302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783606 RMS 0.000190893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643671 RMS 0.000077780 Search for a local minimum. Step number 7 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.23D-07 DEPred=-9.61D-08 R= 2.32D+00 Trust test= 2.32D+00 RLast= 5.13D-02 DXMaxT set to 7.01D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- -0.00007 0.00067 0.00122 0.00254 0.00285 Eigenvalues --- 0.00621 0.01129 0.01212 0.01997 0.02027 Eigenvalues --- 0.02088 0.02135 0.02168 0.02408 0.02465 Eigenvalues --- 0.02515 0.02638 0.02729 0.02814 0.02974 Eigenvalues --- 0.03261 0.03540 0.03870 0.04278 0.04378 Eigenvalues --- 0.04883 0.05233 0.05298 0.05333 0.05458 Eigenvalues --- 0.07007 0.07127 0.08307 0.09059 0.11646 Eigenvalues --- 0.11916 0.12259 0.12410 0.12765 0.13080 Eigenvalues --- 0.13718 0.14000 0.14144 0.14203 0.14682 Eigenvalues --- 0.14862 0.15256 0.15663 0.15810 0.15988 Eigenvalues --- 0.16019 0.16106 0.16165 0.16678 0.16848 Eigenvalues --- 0.17073 0.18572 0.19110 0.19303 0.19720 Eigenvalues --- 0.20262 0.21952 0.22068 0.23087 0.23583 Eigenvalues --- 0.28300 0.31991 0.32735 0.33455 0.33663 Eigenvalues --- 0.33763 0.33848 0.33918 0.33947 0.33994 Eigenvalues --- 0.34081 0.34133 0.34253 0.34374 0.34511 Eigenvalues --- 0.34702 0.34969 0.35120 0.35133 0.35145 Eigenvalues --- 0.35165 0.35253 0.35716 0.38993 0.41429 Eigenvalues --- 0.41545 0.45671 0.45853 0.46806 0.60039 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is -7.45D-05 should be greater than 0.000000 Eigenvector: D54 D56 D58 D53 D55 1 0.41713 0.41167 0.40915 0.38391 0.37845 D57 D51 D48 D52 D49 1 0.37592 0.06770 0.06573 0.06246 0.06048 Use linear search instead of GDIIS. RFO step: Lambda=-1.00432134D-04 EMin=-1.00000000D-04 I= 1 Eig= -1.00D-04 Dot1= -3.95D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.95D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.19D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12571646 RMS(Int)= 0.00957659 Iteration 2 RMS(Cart)= 0.02863556 RMS(Int)= 0.00026950 Iteration 3 RMS(Cart)= 0.00051190 RMS(Int)= 0.00000907 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000907 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52590 0.00000 0.00000 0.00008 0.00008 2.52598 R2 2.84109 0.00000 0.00000 -0.00020 -0.00020 2.84088 R3 2.05879 0.00000 0.00000 -0.00006 -0.00006 2.05873 R4 2.86148 -0.00001 0.00000 -0.00027 -0.00027 2.86121 R5 2.07033 0.00000 0.00000 -0.00004 -0.00004 2.07029 R6 2.08790 0.00000 0.00000 0.00027 0.00027 2.08817 R7 2.92734 0.00000 0.00000 0.00001 0.00001 2.92735 R8 3.63070 0.00000 0.00000 -0.00086 -0.00086 3.62984 R9 2.07531 0.00000 0.00000 0.00003 0.00003 2.07533 R10 2.06970 0.00000 0.00000 -0.00006 -0.00006 2.06964 R11 2.07196 0.00000 0.00000 -0.00020 -0.00020 2.07176 R12 3.58080 0.00000 0.00000 -0.00048 -0.00048 3.58032 R13 3.58518 0.00000 0.00000 0.00040 0.00040 3.58558 R14 3.58788 0.00001 0.00000 -0.00034 -0.00034 3.58754 R15 2.07218 0.00000 0.00000 0.00021 0.00021 2.07239 R16 2.06988 0.00000 0.00000 -0.00013 -0.00013 2.06974 R17 2.07166 0.00000 0.00000 -0.00004 -0.00004 2.07161 R18 2.07222 0.00000 0.00000 0.00018 0.00018 2.07240 R19 2.07233 0.00000 0.00000 0.00022 0.00022 2.07255 R20 2.06876 0.00000 0.00000 0.00017 0.00017 2.06893 R21 2.66196 0.00000 0.00000 0.00050 0.00051 2.66246 R22 2.65775 0.00000 0.00000 -0.00098 -0.00097 2.65678 R23 2.63648 0.00000 0.00000 -0.00043 -0.00043 2.63604 R24 2.05781 0.00000 0.00000 0.00091 0.00091 2.05872 R25 2.63901 0.00000 0.00000 0.00077 0.00077 2.63977 R26 2.05476 0.00000 0.00000 -0.00005 -0.00005 2.05472 R27 2.63631 0.00000 0.00000 -0.00044 -0.00045 2.63587 R28 2.05430 0.00000 0.00000 0.00001 0.00001 2.05431 R29 2.63984 0.00000 0.00000 0.00050 0.00050 2.64033 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05499 0.00000 0.00000 -0.00026 -0.00026 2.05473 R32 2.07627 0.00000 0.00000 0.00004 0.00004 2.07631 R33 2.07631 0.00000 0.00000 -0.00004 -0.00004 2.07627 R34 2.07009 0.00000 0.00000 0.00004 0.00004 2.07013 A1 2.17425 0.00000 0.00000 0.00044 0.00044 2.17469 A2 2.09520 0.00000 0.00000 -0.00059 -0.00059 2.09461 A3 2.01373 0.00000 0.00000 0.00015 0.00015 2.01389 A4 2.26198 -0.00001 0.00000 -0.00115 -0.00116 2.26082 A5 2.03859 0.00000 0.00000 0.00040 0.00040 2.03900 A6 1.98257 0.00000 0.00000 0.00074 0.00074 1.98331 A7 1.85866 0.00000 0.00000 -0.00179 -0.00179 1.85688 A8 1.91029 -0.00008 0.00000 0.00060 0.00060 1.91089 A9 2.06853 0.00007 0.00000 -0.00050 -0.00050 2.06804 A10 1.85858 -0.00023 0.00000 -0.00079 -0.00079 1.85779 A11 1.80754 0.00021 0.00000 0.00147 0.00147 1.80901 A12 1.94410 0.00001 0.00000 0.00080 0.00080 1.94491 A13 1.93647 0.00000 0.00000 0.00009 0.00009 1.93656 A14 1.94915 0.00000 0.00000 -0.00072 -0.00072 1.94844 A15 1.93908 0.00000 0.00000 0.00007 0.00007 1.93915 A16 1.87943 0.00000 0.00000 -0.00006 -0.00006 1.87937 A17 1.87007 0.00000 0.00000 0.00025 0.00025 1.87031 A18 1.88651 0.00000 0.00000 0.00041 0.00041 1.88692 A19 1.95140 0.00000 0.00000 0.00365 0.00365 1.95505 A20 1.94144 0.00000 0.00000 -0.00146 -0.00147 1.93996 A21 1.86218 0.00000 0.00000 -0.00323 -0.00324 1.85894 A22 1.92773 0.00000 0.00000 0.00190 0.00190 1.92963 A23 1.90535 0.00000 0.00000 0.00143 0.00143 1.90679 A24 1.87256 0.00000 0.00000 -0.00268 -0.00269 1.86987 A25 1.94047 0.00000 0.00000 0.00174 0.00174 1.94221 A26 1.94099 0.00000 0.00000 0.00086 0.00086 1.94184 A27 1.95152 0.00000 0.00000 -0.00201 -0.00201 1.94952 A28 1.87833 0.00000 0.00000 -0.00278 -0.00278 1.87555 A29 1.87858 0.00000 0.00000 -0.00014 -0.00014 1.87845 A30 1.87039 0.00000 0.00000 0.00227 0.00227 1.87266 A31 1.92447 0.00000 0.00000 -0.00106 -0.00108 1.92339 A32 1.93952 0.00000 0.00000 -0.00694 -0.00694 1.93258 A33 1.96600 0.00000 0.00000 0.00521 0.00522 1.97122 A34 1.87313 0.00000 0.00000 -0.00151 -0.00153 1.87160 A35 1.88420 0.00000 0.00000 0.00082 0.00081 1.88502 A36 1.87294 0.00000 0.00000 0.00347 0.00348 1.87642 A37 2.10242 0.00001 0.00000 -0.00268 -0.00274 2.09967 A38 2.13539 0.00000 0.00000 0.00170 0.00164 2.13703 A39 2.04537 0.00000 0.00000 0.00090 0.00087 2.04624 A40 2.12306 0.00000 0.00000 -0.00033 -0.00031 2.12275 A41 2.09195 0.00000 0.00000 -0.00023 -0.00024 2.09171 A42 2.06817 0.00000 0.00000 0.00057 0.00056 2.06873 A43 2.09378 0.00000 0.00000 -0.00039 -0.00039 2.09340 A44 2.09381 0.00000 0.00000 0.00051 0.00051 2.09432 A45 2.09559 0.00000 0.00000 -0.00012 -0.00012 2.09547 A46 2.08724 0.00000 0.00000 0.00033 0.00033 2.08756 A47 2.09759 0.00000 0.00000 -0.00039 -0.00039 2.09720 A48 2.09835 0.00000 0.00000 0.00006 0.00006 2.09842 A49 2.09509 0.00000 0.00000 0.00009 0.00009 2.09518 A50 2.09559 0.00000 0.00000 -0.00013 -0.00013 2.09546 A51 2.09251 0.00000 0.00000 0.00004 0.00004 2.09255 A52 2.12183 0.00000 0.00000 -0.00061 -0.00060 2.12124 A53 2.09024 0.00000 0.00000 -0.00024 -0.00025 2.08999 A54 2.07111 0.00000 0.00000 0.00086 0.00085 2.07196 A55 1.94417 0.00000 0.00000 -0.00018 -0.00018 1.94399 A56 1.94380 0.00000 0.00000 0.00020 0.00020 1.94400 A57 1.94515 0.00000 0.00000 0.00015 0.00015 1.94530 A58 1.85924 0.00000 0.00000 -0.00002 -0.00002 1.85922 A59 1.88426 0.00000 0.00000 -0.00015 -0.00015 1.88410 A60 1.88356 0.00000 0.00000 -0.00001 -0.00001 1.88356 D1 -3.13723 0.00017 0.00000 0.00159 0.00159 -3.13564 D2 -0.00648 -0.00017 0.00000 -0.00012 -0.00012 -0.00660 D3 0.00205 0.00017 0.00000 0.00202 0.00202 0.00407 D4 3.13281 -0.00017 0.00000 0.00031 0.00031 3.13311 D5 2.10793 0.00000 0.00000 -0.00114 -0.00114 2.10679 D6 -2.10225 0.00000 0.00000 -0.00115 -0.00115 -2.10340 D7 0.00227 0.00000 0.00000 -0.00092 -0.00092 0.00135 D8 -1.03145 0.00000 0.00000 -0.00154 -0.00154 -1.03300 D9 1.04155 0.00000 0.00000 -0.00156 -0.00156 1.04000 D10 -3.13711 0.00000 0.00000 -0.00133 -0.00133 -3.13844 D11 -2.09440 -0.00064 0.00000 0.00000 0.00000 -2.09440 D12 2.18621 -0.00033 0.00000 0.00157 0.00157 2.18777 D13 -0.06882 -0.00033 0.00000 0.00025 0.00025 -0.06857 D14 1.05775 -0.00032 0.00000 0.00167 0.00167 1.05942 D15 -0.94483 -0.00001 0.00000 0.00323 0.00323 -0.94160 D16 3.08333 -0.00001 0.00000 0.00192 0.00192 3.08525 D17 0.91659 -0.00006 0.00000 -0.00733 -0.00733 0.90926 D18 3.01355 -0.00006 0.00000 -0.00783 -0.00783 3.00572 D19 -1.16187 -0.00006 0.00000 -0.00775 -0.00775 -1.16962 D20 -1.08605 0.00010 0.00000 -0.00513 -0.00513 -1.09118 D21 1.01091 0.00010 0.00000 -0.00562 -0.00562 1.00529 D22 3.11867 0.00010 0.00000 -0.00554 -0.00554 3.11313 D23 -3.04515 -0.00003 0.00000 -0.00681 -0.00681 -3.05196 D24 -0.94819 -0.00003 0.00000 -0.00731 -0.00731 -0.95550 D25 1.15957 -0.00003 0.00000 -0.00723 -0.00722 1.15235 D26 1.16211 -0.00008 0.00000 -0.00382 -0.00382 1.15829 D27 -1.00215 -0.00008 0.00000 -0.00791 -0.00791 -1.01006 D28 -3.03908 -0.00008 0.00000 -0.00204 -0.00204 -3.04112 D29 -3.06836 0.00011 0.00000 -0.00528 -0.00528 -3.07364 D30 1.05057 0.00012 0.00000 -0.00937 -0.00937 1.04120 D31 -0.98637 0.00011 0.00000 -0.00349 -0.00349 -0.98986 D32 -1.07724 -0.00004 0.00000 -0.00505 -0.00505 -1.08228 D33 3.04169 -0.00003 0.00000 -0.00914 -0.00914 3.03255 D34 1.00476 -0.00004 0.00000 -0.00326 -0.00327 1.00150 D35 3.09669 0.00000 0.00000 0.02540 0.02540 3.12210 D36 -1.09370 0.00000 0.00000 0.02363 0.02363 -1.07007 D37 0.99645 0.00000 0.00000 0.02575 0.02575 1.02220 D38 -1.01456 0.00000 0.00000 0.02757 0.02757 -0.98699 D39 1.07823 0.00000 0.00000 0.02579 0.02579 1.10402 D40 -3.11480 0.00000 0.00000 0.02791 0.02791 -3.08689 D41 1.04038 0.00000 0.00000 0.02628 0.02628 1.06665 D42 3.13317 0.00000 0.00000 0.02450 0.02450 -3.12552 D43 -1.05987 0.00000 0.00000 0.02662 0.02662 -1.03324 D44 -3.05109 0.00000 0.00000 -0.02741 -0.02742 -3.07851 D45 -0.97632 0.00000 0.00000 -0.03438 -0.03437 -1.01069 D46 1.12600 0.00000 0.00000 -0.03123 -0.03124 1.09476 D47 1.05447 0.00000 0.00000 -0.03247 -0.03247 1.02200 D48 3.12924 0.00000 0.00000 -0.03944 -0.03943 3.08982 D49 -1.05163 0.00000 0.00000 -0.03629 -0.03629 -1.08792 D50 -1.02052 0.00000 0.00000 -0.03365 -0.03366 -1.05417 D51 1.05426 0.00000 0.00000 -0.04062 -0.04061 1.01365 D52 -3.12662 0.00000 0.00000 -0.03747 -0.03748 3.11909 D53 1.15217 0.00000 0.00000 -0.23034 -0.23035 0.92183 D54 -1.99401 0.00000 0.00000 -0.25028 -0.25027 -2.24428 D55 -3.01938 0.00000 0.00000 -0.22707 -0.22707 3.03673 D56 0.11763 0.00000 0.00000 -0.24700 -0.24700 -0.12937 D57 -0.93003 0.00000 0.00000 -0.22555 -0.22556 -1.15559 D58 2.20698 0.00000 0.00000 -0.24549 -0.24549 1.96149 D59 3.13884 0.00000 0.00000 -0.02238 -0.02236 3.11648 D60 0.00081 0.00000 0.00000 -0.02610 -0.02608 -0.02527 D61 0.00161 0.00000 0.00000 -0.00345 -0.00345 -0.00184 D62 -3.13643 0.00000 0.00000 -0.00716 -0.00717 3.13959 D63 -3.13720 0.00000 0.00000 0.02330 0.02332 -3.11388 D64 0.00230 0.00000 0.00000 0.02499 0.02501 0.02731 D65 -0.00005 0.00000 0.00000 0.00397 0.00396 0.00391 D66 3.13945 0.00000 0.00000 0.00566 0.00565 -3.13809 D67 -0.00211 0.00000 0.00000 0.00023 0.00023 -0.00188 D68 -3.14122 0.00000 0.00000 -0.00090 -0.00090 3.14106 D69 3.13597 0.00000 0.00000 0.00389 0.00390 3.13987 D70 -0.00314 0.00000 0.00000 0.00276 0.00277 -0.00037 D71 0.00101 0.00000 0.00000 0.00260 0.00260 0.00361 D72 -3.13965 0.00000 0.00000 0.00007 0.00007 -3.13958 D73 3.14012 0.00000 0.00000 0.00373 0.00374 -3.13933 D74 -0.00054 0.00000 0.00000 0.00121 0.00121 0.00067 D75 0.00051 0.00000 0.00000 -0.00209 -0.00209 -0.00158 D76 -3.14049 0.00000 0.00000 -0.00394 -0.00394 3.13875 D77 3.14117 0.00000 0.00000 0.00044 0.00044 -3.14158 D78 0.00017 0.00000 0.00000 -0.00141 -0.00141 -0.00124 D79 -0.00099 0.00000 0.00000 -0.00127 -0.00127 -0.00226 D80 -3.14052 0.00000 0.00000 -0.00295 -0.00294 3.13973 D81 3.14001 0.00000 0.00000 0.00057 0.00057 3.14058 D82 0.00049 0.00000 0.00000 -0.00110 -0.00110 -0.00061 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.813223 0.001800 NO RMS Displacement 0.151371 0.001200 NO Predicted change in Energy=-1.735118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567074 0.533446 0.564107 2 6 0 0.624327 -0.030899 0.785062 3 6 0 1.580544 0.158548 1.943606 4 1 0 2.522943 0.540248 1.510897 5 6 0 1.912050 -1.218679 2.570513 6 1 0 2.249156 -1.928547 1.803354 7 1 0 2.704724 -1.139964 3.322144 8 1 0 1.029172 -1.656579 3.050834 9 14 0 1.142204 1.455772 3.290693 10 6 0 -0.398537 0.962699 4.276898 11 1 0 -0.626265 1.701198 5.054990 12 1 0 -1.277817 0.886932 3.628266 13 1 0 -0.271413 -0.008916 4.768394 14 6 0 0.924678 3.182031 2.533815 15 1 0 0.738621 3.920742 3.322717 16 1 0 1.834897 3.492148 2.006381 17 1 0 0.096380 3.233653 1.819732 18 6 0 2.633817 1.542426 4.461875 19 6 0 3.927324 1.766257 3.950232 20 6 0 5.038384 1.864408 4.787940 21 6 0 4.882008 1.742323 6.170688 22 6 0 3.612589 1.518247 6.703553 23 6 0 2.505883 1.418922 5.856491 24 1 0 1.526668 1.242272 6.294891 25 1 0 3.482818 1.419425 7.778580 26 1 0 5.745166 1.820097 6.826951 27 1 0 6.024860 2.037052 4.364502 28 1 0 4.075446 1.866601 2.875597 29 6 0 -1.434204 0.256384 -0.632271 30 1 0 -2.414734 -0.139129 -0.333363 31 1 0 -1.628688 1.172482 -1.206830 32 1 0 -0.967676 -0.471057 -1.305494 33 1 0 -0.972551 1.248161 1.279391 34 1 0 0.978174 -0.748075 0.036278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336691 0.000000 3 C 2.579889 1.514088 0.000000 4 H 3.231820 2.111347 1.105010 0.000000 5 C 3.638910 2.501377 1.549085 2.142382 0.000000 6 H 3.940595 2.697787 2.196060 2.501087 1.098220 7 H 4.594750 3.463360 2.202336 2.477251 1.095206 8 H 3.678046 2.817882 2.196509 3.070636 1.096330 9 Si 3.347625 2.959151 1.920827 2.431522 2.874719 10 C 3.741320 3.771790 3.163490 4.045278 3.606795 11 H 4.640601 4.774559 4.114667 4.881180 4.597972 12 H 3.165309 3.541803 3.396889 4.364542 3.965816 13 H 4.249423 4.082862 3.381896 4.326811 3.325916 14 C 3.622165 3.670322 3.149596 3.252665 4.510266 15 H 4.559446 4.697683 4.094495 4.230159 5.325073 16 H 4.074744 3.920326 3.343878 3.071258 4.745112 17 H 3.050882 3.465049 3.416776 3.638409 4.866579 18 C 5.143573 4.475752 3.060422 3.118482 3.423726 19 C 5.760667 4.915065 3.481186 3.070138 3.856786 20 C 7.143766 6.252929 4.791331 4.338186 4.918981 21 C 7.911234 7.090636 5.592515 5.359461 5.527155 22 C 7.492144 6.808678 5.351177 5.395136 5.240670 23 C 6.183563 5.600144 4.213723 4.433571 4.255259 24 H 6.142318 5.726551 4.484534 4.936801 4.480602 25 H 8.320769 7.693094 6.265412 6.401419 6.045731 26 H 8.984601 8.133486 6.629622 6.346745 6.484150 27 H 7.756122 6.801071 5.398284 4.758877 5.543771 28 H 5.354743 4.458818 3.163951 2.455989 3.780517 29 C 1.503329 2.515733 3.966537 4.509186 4.861178 30 H 2.161401 3.240136 4.608193 5.314461 5.321558 31 H 2.161390 3.239110 4.610041 5.002179 5.702876 32 H 2.159842 2.664327 4.176898 4.597740 4.886225 33 H 1.089431 2.104845 2.854248 3.573963 4.009142 34 H 2.075739 1.095549 2.196068 2.494111 2.741522 6 7 8 9 10 6 H 0.000000 7 H 1.770912 0.000000 8 H 1.765938 1.774254 0.000000 9 Si 3.858903 3.029902 3.123626 0.000000 10 C 4.635515 3.868201 3.225244 1.894625 0.000000 11 H 5.658289 4.708551 4.246384 2.510072 1.096662 12 H 4.867933 4.479136 3.482108 2.508792 1.095262 13 H 4.339322 3.496899 2.712255 2.515397 1.096250 14 C 5.329711 4.740218 4.867276 1.897407 3.116837 15 H 6.229315 5.429209 5.591498 2.497996 3.309624 16 H 5.440290 4.893290 5.315022 2.505216 4.067134 17 H 5.593123 5.309353 5.128361 2.533444 3.382284 18 C 4.389003 2.915344 3.847019 1.898443 3.092809 19 C 4.590960 3.214867 4.574277 2.878939 4.411971 20 C 5.574411 4.076859 5.611477 4.193918 5.534831 21 C 6.283375 4.600255 6.010854 4.728912 5.663780 22 C 6.144208 4.395934 5.485975 4.213588 4.720850 23 C 5.263020 3.606987 4.417136 2.905907 3.337500 24 H 5.545267 3.987492 4.378898 3.036214 2.803011 25 H 6.959466 5.197666 6.150915 5.061711 5.247408 26 H 7.177113 5.503628 6.970433 5.815936 6.706936 27 H 6.044948 4.712032 6.350239 5.033019 6.513213 28 H 4.346054 3.334324 4.660825 2.990818 4.774642 29 C 4.926797 5.892191 4.826273 4.844178 5.066698 30 H 5.433180 6.369713 5.061218 5.322527 5.151075 31 H 5.806484 6.681128 5.761554 5.290162 5.623927 32 H 4.705021 5.945502 4.936645 5.411950 5.791604 33 H 4.554713 4.837182 3.947458 2.925855 3.065294 34 H 2.476180 3.732488 3.148894 3.933836 4.775452 11 12 13 14 15 11 H 0.000000 12 H 1.767226 0.000000 13 H 1.769900 1.765017 0.000000 14 C 3.309776 3.363969 4.075061 0.000000 15 H 3.128907 3.655597 4.307245 1.096667 0.000000 16 H 4.307997 4.371115 4.931805 1.096748 1.765858 17 H 3.652059 3.265932 4.398197 1.094833 1.773001 18 C 3.317399 4.052834 3.307715 3.053994 3.247436 19 C 4.686139 5.288702 4.631417 3.609229 3.899155 20 C 5.673289 6.495745 5.630602 4.872349 4.986316 21 C 5.620280 6.718560 5.620588 5.564176 5.479425 22 C 4.551826 5.811371 4.600276 5.232568 5.045962 23 C 3.245372 4.423165 3.306970 4.080310 3.975214 24 H 2.526478 3.886167 2.669974 4.274429 4.077871 25 H 4.937804 6.338162 5.019525 6.095771 5.800165 26 H 6.614312 7.773331 6.616810 6.597195 6.462032 27 H 6.695300 7.429261 6.632659 5.538433 5.707707 28 H 5.184901 5.493968 5.098571 3.431400 3.943832 29 C 5.923275 4.309783 5.530791 4.914045 5.812970 30 H 5.968229 4.247338 5.535223 5.513845 6.308179 31 H 6.363551 4.856213 6.240288 4.954835 5.802920 32 H 6.729859 5.126628 6.131107 5.627286 6.604521 33 H 3.818416 2.396015 3.774252 2.985450 3.774385 34 H 5.810390 4.545891 4.949823 4.656854 5.714536 16 17 18 19 20 16 H 0.000000 17 H 1.767512 0.000000 18 C 3.235605 4.034819 0.000000 19 C 3.336991 4.622599 1.408914 0.000000 20 C 4.544110 5.925243 2.447843 1.394934 0.000000 21 C 5.448690 6.637554 2.830964 2.417109 1.396908 22 C 5.396286 6.257641 2.446160 2.782327 2.412943 23 C 4.424006 5.039283 1.405906 2.403114 2.784569 24 H 4.852655 5.102781 2.162364 3.396341 3.871706 25 H 6.350599 7.089941 3.425852 3.869641 3.400254 26 H 6.428363 7.679790 3.918058 3.403374 2.158488 27 H 5.023329 6.561600 3.428310 2.155135 1.087308 28 H 2.901379 4.337816 2.167870 1.089427 2.141101 29 C 5.302799 4.149595 6.644774 7.212839 8.594116 30 H 6.059697 4.724105 7.163086 7.886785 9.262336 31 H 5.263268 4.047760 7.102114 7.603758 8.992546 32 H 5.876217 4.962270 7.091362 7.522584 8.868884 33 H 3.666845 2.318784 4.818785 5.604515 6.987204 34 H 4.753396 4.451115 5.251044 5.508030 6.774118 21 22 23 24 25 21 C 0.000000 22 C 1.394840 0.000000 23 C 2.418528 1.397204 0.000000 24 H 3.394670 2.143417 1.087319 0.000000 25 H 2.155763 1.087331 2.156115 2.461552 0.000000 26 H 1.087094 2.157365 3.405244 4.291002 2.486837 27 H 2.157611 3.399907 3.871862 4.959013 4.301089 28 H 3.394645 3.871542 3.398481 4.310177 4.958873 29 C 9.401212 8.993150 7.679831 7.597652 9.811839 30 H 9.954143 9.412423 8.059422 7.834326 10.149572 31 H 9.856046 9.495510 8.188156 8.138609 10.340506 32 H 9.747366 9.438273 8.181177 8.180654 10.290832 33 H 7.644922 7.107601 5.751391 5.603692 7.881567 34 H 7.685896 7.518572 6.395675 6.590339 8.421077 26 27 28 29 30 26 H 0.000000 27 H 2.487760 0.000000 28 H 4.289910 2.458884 0.000000 29 C 10.470365 9.152932 6.727122 0.000000 30 H 11.031438 9.901134 7.512843 1.098734 0.000000 31 H 10.924045 9.505999 7.048769 1.098716 1.761005 32 H 10.791121 9.345322 6.955519 1.095467 1.774596 33 H 8.730994 7.687914 5.330348 2.202544 2.570105 34 H 8.685215 7.208294 4.948874 2.697306 3.466882 31 32 33 34 31 H 0.000000 32 H 1.774230 0.000000 33 H 2.572457 3.104411 0.000000 34 H 3.468369 2.379795 3.055424 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2809791 0.3073446 0.2954961 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.3796692164 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002085 -0.003463 0.002597 Rot= 0.999999 0.000784 0.000640 0.001280 Ang= 0.19 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938017272 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343585 -0.000576004 0.000406647 2 6 0.000530451 0.000772339 -0.000577734 3 6 -0.000510833 0.000492864 0.000363135 4 1 0.000083471 -0.000845522 -0.000292960 5 6 -0.000023595 -0.000035682 0.000014642 6 1 0.000000214 -0.000007845 -0.000008021 7 1 -0.000102131 -0.000027229 0.000022893 8 1 0.000033639 -0.000000525 -0.000024780 9 14 0.000171112 -0.000030334 -0.000089995 10 6 -0.000077429 -0.000039934 0.000034873 11 1 -0.000028954 -0.000011749 -0.000034354 12 1 -0.000042706 0.000006318 -0.000000786 13 1 0.000122142 0.000033384 -0.000017675 14 6 -0.000019057 0.000044627 0.000022023 15 1 -0.000006107 0.000033813 -0.000000583 16 1 -0.000072155 -0.000040694 -0.000087912 17 1 -0.000010256 -0.000015441 0.000036936 18 6 0.000136047 0.000135002 -0.000485707 19 6 0.000001178 0.000147287 0.000082210 20 6 0.000014354 0.000105173 0.000322410 21 6 0.000212075 -0.000140167 -0.000212357 22 6 -0.000175030 -0.000021576 -0.000034586 23 6 0.000200133 -0.000022327 -0.000070489 24 1 -0.000107153 -0.000084070 0.000219972 25 1 -0.000017392 0.000021877 0.000010284 26 1 -0.000014496 -0.000027209 0.000012377 27 1 0.000003203 0.000008947 -0.000014583 28 1 0.000021459 0.000077399 0.000447166 29 6 -0.000004135 -0.000016634 -0.000032312 30 1 0.000009641 0.000008284 -0.000004870 31 1 0.000003884 0.000010146 0.000001396 32 1 0.000006218 0.000008452 0.000003189 33 1 -0.000012030 0.000018682 -0.000020046 34 1 0.000017823 0.000018347 0.000009596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845522 RMS 0.000204282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986431 RMS 0.000160247 Search for a local minimum. Step number 8 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 ITU= 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94883. Iteration 1 RMS(Cart)= 0.12566179 RMS(Int)= 0.00785985 Iteration 2 RMS(Cart)= 0.02149470 RMS(Int)= 0.00014415 Iteration 3 RMS(Cart)= 0.00029888 RMS(Int)= 0.00000044 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52598 0.00001 -0.00008 0.00000 -0.00008 2.52590 R2 2.84088 0.00002 0.00019 0.00000 0.00019 2.84107 R3 2.05873 0.00000 0.00006 0.00000 0.00006 2.05879 R4 2.86121 0.00000 0.00025 0.00000 0.00025 2.86146 R5 2.07029 -0.00001 0.00004 0.00000 0.00004 2.07033 R6 2.08817 -0.00011 -0.00026 0.00000 -0.00026 2.08791 R7 2.92735 0.00006 -0.00001 0.00000 -0.00001 2.92734 R8 3.62984 0.00014 0.00082 0.00000 0.00082 3.63066 R9 2.07533 0.00001 -0.00003 0.00000 -0.00003 2.07531 R10 2.06964 -0.00006 0.00006 0.00000 0.00006 2.06970 R11 2.07176 -0.00003 0.00019 0.00000 0.00019 2.07195 R12 3.58032 0.00001 0.00045 0.00000 0.00045 3.58078 R13 3.58558 0.00005 -0.00038 0.00000 -0.00038 3.58520 R14 3.58754 0.00039 0.00033 0.00000 0.00033 3.58786 R15 2.07239 -0.00002 -0.00020 0.00000 -0.00020 2.07219 R16 2.06974 0.00003 0.00013 0.00000 0.00013 2.06987 R17 2.07161 -0.00003 0.00004 0.00000 0.00004 2.07165 R18 2.07240 0.00002 -0.00017 0.00000 -0.00017 2.07223 R19 2.07255 -0.00003 -0.00021 0.00000 -0.00021 2.07235 R20 2.06893 -0.00002 -0.00016 0.00000 -0.00016 2.06877 R21 2.66246 0.00002 -0.00048 0.00000 -0.00048 2.66198 R22 2.65678 0.00021 0.00092 0.00000 0.00092 2.65770 R23 2.63604 0.00015 0.00041 0.00000 0.00041 2.63645 R24 2.05872 -0.00043 -0.00086 0.00000 -0.00086 2.05786 R25 2.63977 -0.00028 -0.00073 0.00000 -0.00073 2.63904 R26 2.05472 0.00001 0.00005 0.00000 0.00005 2.05476 R27 2.63587 0.00000 0.00042 0.00000 0.00042 2.63629 R28 2.05431 -0.00001 -0.00001 0.00000 -0.00001 2.05430 R29 2.64033 -0.00009 -0.00047 0.00000 -0.00047 2.63986 R30 2.05476 0.00001 0.00000 0.00000 0.00000 2.05476 R31 2.05473 0.00020 0.00024 0.00000 0.00024 2.05498 R32 2.07631 -0.00001 -0.00004 0.00000 -0.00004 2.07627 R33 2.07627 0.00000 0.00003 0.00000 0.00003 2.07631 R34 2.07013 0.00000 -0.00004 0.00000 -0.00004 2.07009 A1 2.17469 -0.00006 -0.00041 0.00000 -0.00041 2.17428 A2 2.09461 0.00005 0.00056 0.00000 0.00056 2.09517 A3 2.01389 0.00000 -0.00015 0.00000 -0.00015 2.01374 A4 2.26082 0.00010 0.00110 0.00000 0.00110 2.26192 A5 2.03900 -0.00003 -0.00038 0.00000 -0.00038 2.03861 A6 1.98331 -0.00007 -0.00070 0.00000 -0.00070 1.98261 A7 1.85688 -0.00010 0.00169 0.00000 0.00169 1.85857 A8 1.91089 -0.00007 -0.00057 0.00000 -0.00057 1.91032 A9 2.06804 0.00004 0.00047 0.00000 0.00047 2.06851 A10 1.85779 -0.00017 0.00075 0.00000 0.00075 1.85854 A11 1.80901 0.00033 -0.00139 0.00000 -0.00139 1.80761 A12 1.94491 -0.00005 -0.00076 0.00000 -0.00076 1.94414 A13 1.93656 0.00001 -0.00008 0.00000 -0.00008 1.93647 A14 1.94844 0.00005 0.00068 0.00000 0.00068 1.94912 A15 1.93915 -0.00001 -0.00007 0.00000 -0.00007 1.93908 A16 1.87937 0.00000 0.00006 0.00000 0.00006 1.87943 A17 1.87031 -0.00001 -0.00024 0.00000 -0.00024 1.87008 A18 1.88692 -0.00005 -0.00039 0.00000 -0.00039 1.88653 A19 1.95505 -0.00028 -0.00346 0.00000 -0.00347 1.95159 A20 1.93996 0.00001 0.00140 0.00000 0.00140 1.94136 A21 1.85894 0.00038 0.00307 0.00000 0.00307 1.86201 A22 1.92963 0.00012 -0.00180 0.00000 -0.00180 1.92783 A23 1.90679 -0.00022 -0.00136 0.00000 -0.00136 1.90543 A24 1.86987 0.00000 0.00255 0.00000 0.00255 1.87242 A25 1.94221 0.00004 -0.00165 0.00000 -0.00165 1.94056 A26 1.94184 0.00006 -0.00081 0.00000 -0.00081 1.94103 A27 1.94952 -0.00017 0.00190 0.00000 0.00190 1.95142 A28 1.87555 -0.00004 0.00264 0.00000 0.00264 1.87819 A29 1.87845 0.00005 0.00013 0.00000 0.00013 1.87858 A30 1.87266 0.00007 -0.00216 0.00000 -0.00216 1.87050 A31 1.92339 0.00006 0.00102 0.00000 0.00102 1.92441 A32 1.93258 0.00003 0.00659 0.00000 0.00659 1.93917 A33 1.97122 -0.00006 -0.00495 0.00000 -0.00495 1.96627 A34 1.87160 0.00001 0.00145 0.00000 0.00145 1.87305 A35 1.88502 -0.00001 -0.00077 0.00000 -0.00077 1.88425 A36 1.87642 -0.00002 -0.00330 0.00000 -0.00330 1.87312 A37 2.09967 0.00099 0.00260 0.00000 0.00261 2.10228 A38 2.13703 -0.00061 -0.00155 0.00000 -0.00155 2.13548 A39 2.04624 -0.00038 -0.00082 0.00000 -0.00082 2.04541 A40 2.12275 0.00017 0.00030 0.00000 0.00029 2.12304 A41 2.09171 0.00001 0.00023 0.00000 0.00023 2.09194 A42 2.06873 -0.00019 -0.00053 0.00000 -0.00053 2.06820 A43 2.09340 0.00007 0.00037 0.00000 0.00037 2.09376 A44 2.09432 -0.00005 -0.00048 0.00000 -0.00048 2.09384 A45 2.09547 -0.00002 0.00011 0.00000 0.00011 2.09558 A46 2.08756 -0.00011 -0.00031 0.00000 -0.00031 2.08726 A47 2.09720 0.00007 0.00037 0.00000 0.00037 2.09757 A48 2.09842 0.00004 -0.00006 0.00000 -0.00006 2.09836 A49 2.09518 0.00006 -0.00009 0.00000 -0.00009 2.09509 A50 2.09546 -0.00002 0.00013 0.00000 0.00013 2.09558 A51 2.09255 -0.00004 -0.00004 0.00000 -0.00004 2.09251 A52 2.12124 0.00019 0.00056 0.00000 0.00056 2.12180 A53 2.08999 0.00007 0.00024 0.00000 0.00024 2.09023 A54 2.07196 -0.00026 -0.00081 0.00000 -0.00081 2.07115 A55 1.94399 0.00000 0.00017 0.00000 0.00017 1.94416 A56 1.94400 -0.00001 -0.00019 0.00000 -0.00019 1.94381 A57 1.94530 -0.00001 -0.00014 0.00000 -0.00014 1.94516 A58 1.85922 0.00000 0.00002 0.00000 0.00002 1.85924 A59 1.88410 0.00000 0.00015 0.00000 0.00015 1.88425 A60 1.88356 0.00001 0.00001 0.00000 0.00001 1.88356 D1 -3.13564 0.00014 -0.00151 0.00000 -0.00151 -3.13715 D2 -0.00660 -0.00015 0.00012 0.00000 0.00012 -0.00648 D3 0.00407 0.00015 -0.00191 0.00000 -0.00191 0.00216 D4 3.13311 -0.00014 -0.00029 0.00000 -0.00029 3.13282 D5 2.10679 0.00001 0.00108 0.00000 0.00108 2.10787 D6 -2.10340 0.00001 0.00109 0.00000 0.00109 -2.10231 D7 0.00135 0.00001 0.00087 0.00000 0.00087 0.00222 D8 -1.03300 0.00000 0.00147 0.00000 0.00147 -1.03153 D9 1.04000 0.00000 0.00148 0.00000 0.00148 1.04147 D10 -3.13844 -0.00001 0.00126 0.00000 0.00126 -3.13718 D11 -2.09440 -0.00060 0.00000 0.00000 0.00000 -2.09440 D12 2.18777 -0.00032 -0.00149 0.00000 -0.00149 2.18629 D13 -0.06857 -0.00023 -0.00024 0.00000 -0.00024 -0.06881 D14 1.05942 -0.00032 -0.00158 0.00000 -0.00158 1.05784 D15 -0.94160 -0.00004 -0.00307 0.00000 -0.00307 -0.94466 D16 3.08525 0.00005 -0.00182 0.00000 -0.00182 3.08343 D17 0.90926 -0.00006 0.00696 0.00000 0.00696 0.91621 D18 3.00572 -0.00002 0.00743 0.00000 0.00743 3.01315 D19 -1.16962 -0.00005 0.00735 0.00000 0.00735 -1.16227 D20 -1.09118 0.00017 0.00486 0.00000 0.00486 -1.08631 D21 1.00529 0.00021 0.00534 0.00000 0.00534 1.01062 D22 3.11313 0.00018 0.00526 0.00000 0.00526 3.11839 D23 -3.05196 -0.00011 0.00646 0.00000 0.00646 -3.04550 D24 -0.95550 -0.00006 0.00693 0.00000 0.00693 -0.94856 D25 1.15235 -0.00009 0.00686 0.00000 0.00686 1.15920 D26 1.15829 -0.00002 0.00363 0.00000 0.00363 1.16191 D27 -1.01006 0.00002 0.00751 0.00000 0.00751 -1.00255 D28 -3.04112 -0.00020 0.00193 0.00000 0.00193 -3.03919 D29 -3.07364 0.00013 0.00501 0.00000 0.00501 -3.06863 D30 1.04120 0.00017 0.00889 0.00000 0.00889 1.05009 D31 -0.98986 -0.00005 0.00331 0.00000 0.00331 -0.98654 D32 -1.08228 0.00009 0.00479 0.00000 0.00479 -1.07749 D33 3.03255 0.00013 0.00867 0.00000 0.00867 3.04122 D34 1.00150 -0.00009 0.00310 0.00000 0.00310 1.00459 D35 3.12210 0.00009 -0.02410 0.00000 -0.02410 3.09799 D36 -1.07007 0.00011 -0.02242 0.00000 -0.02242 -1.09249 D37 1.02220 0.00012 -0.02443 0.00000 -0.02443 0.99777 D38 -0.98699 -0.00001 -0.02616 0.00000 -0.02616 -1.01315 D39 1.10402 0.00000 -0.02447 0.00000 -0.02447 1.07955 D40 -3.08689 0.00001 -0.02649 0.00000 -0.02649 -3.11338 D41 1.06665 -0.00008 -0.02493 0.00000 -0.02493 1.04172 D42 -3.12552 -0.00006 -0.02325 0.00000 -0.02325 3.13442 D43 -1.03324 -0.00005 -0.02526 0.00000 -0.02526 -1.05850 D44 -3.07851 -0.00024 0.02601 0.00000 0.02601 -3.05249 D45 -1.01069 -0.00017 0.03261 0.00000 0.03261 -0.97807 D46 1.09476 -0.00022 0.02964 0.00000 0.02964 1.12440 D47 1.02200 0.00003 0.03081 0.00000 0.03081 1.05281 D48 3.08982 0.00009 0.03741 0.00000 0.03741 3.12723 D49 -1.08792 0.00004 0.03444 0.00000 0.03444 -1.05349 D50 -1.05417 0.00022 0.03193 0.00000 0.03193 -1.02224 D51 1.01365 0.00029 0.03853 0.00000 0.03853 1.05218 D52 3.11909 0.00024 0.03556 0.00000 0.03556 -3.12853 D53 0.92183 0.00036 0.21856 0.00000 0.21856 1.14039 D54 -2.24428 0.00035 0.23747 0.00000 0.23747 -2.00681 D55 3.03673 0.00013 0.21545 0.00000 0.21545 -3.03100 D56 -0.12937 0.00012 0.23436 0.00000 0.23436 0.10499 D57 -1.15559 0.00015 0.21402 0.00000 0.21402 -0.94157 D58 1.96149 0.00015 0.23292 0.00000 0.23292 2.19442 D59 3.11648 0.00004 0.02122 0.00000 0.02122 3.13770 D60 -0.02527 0.00007 0.02474 0.00000 0.02474 -0.00053 D61 -0.00184 0.00006 0.00327 0.00000 0.00327 0.00143 D62 3.13959 0.00008 0.00680 0.00000 0.00680 -3.13679 D63 -3.11388 -0.00009 -0.02213 0.00000 -0.02213 -3.13601 D64 0.02731 -0.00001 -0.02373 0.00000 -0.02373 0.00358 D65 0.00391 -0.00008 -0.00376 0.00000 -0.00376 0.00015 D66 -3.13809 0.00000 -0.00536 0.00000 -0.00536 3.13974 D67 -0.00188 0.00002 -0.00022 0.00000 -0.00022 -0.00210 D68 3.14106 -0.00001 0.00086 0.00000 0.00086 -3.14127 D69 3.13987 0.00000 -0.00370 0.00000 -0.00370 3.13617 D70 -0.00037 -0.00003 -0.00263 0.00000 -0.00263 -0.00300 D71 0.00361 -0.00008 -0.00247 0.00000 -0.00247 0.00115 D72 -3.13958 -0.00003 -0.00007 0.00000 -0.00007 -3.13965 D73 -3.13933 -0.00005 -0.00354 0.00000 -0.00354 3.14031 D74 0.00067 0.00000 -0.00115 0.00000 -0.00115 -0.00048 D75 -0.00158 0.00006 0.00199 0.00000 0.00199 0.00040 D76 3.13875 0.00005 0.00374 0.00000 0.00374 -3.14069 D77 -3.14158 0.00001 -0.00041 0.00000 -0.00041 3.14119 D78 -0.00124 0.00000 0.00134 0.00000 0.00134 0.00010 D79 -0.00226 0.00002 0.00120 0.00000 0.00120 -0.00106 D80 3.13973 -0.00006 0.00279 0.00000 0.00279 -3.14067 D81 3.14058 0.00003 -0.00054 0.00000 -0.00054 3.14004 D82 -0.00061 -0.00004 0.00104 0.00000 0.00104 0.00043 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.772678 0.001800 NO RMS Displacement 0.143643 0.001200 NO Predicted change in Energy=-5.295624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565828 0.517347 0.565014 2 6 0 0.606574 -0.074705 0.813170 3 6 0 1.562427 0.124215 1.970600 4 1 0 2.518951 0.462114 1.532843 5 6 0 1.845919 -1.240747 2.646000 6 1 0 2.170702 -1.984872 1.906508 7 1 0 2.631513 -1.161136 3.404978 8 1 0 0.944825 -1.636903 3.128955 9 14 0 1.158413 1.479213 3.271368 10 6 0 -0.398961 1.058964 4.265597 11 1 0 -0.594981 1.816342 5.033967 12 1 0 -1.280844 1.007910 3.617969 13 1 0 -0.311040 0.089452 4.769709 14 6 0 0.985090 3.183805 2.456681 15 1 0 0.845087 3.957527 3.221033 16 1 0 1.887129 3.444201 1.889994 17 1 0 0.138723 3.236235 1.764307 18 6 0 2.645442 1.565332 4.448682 19 6 0 3.903244 1.992706 3.980056 20 6 0 5.011286 2.069765 4.824302 21 6 0 4.887818 1.720717 6.170852 22 6 0 3.653303 1.295079 6.661778 23 6 0 2.549832 1.219324 5.808492 24 1 0 1.598029 0.885510 6.214914 25 1 0 3.548212 1.022226 7.709059 26 1 0 5.748438 1.781163 6.832249 27 1 0 5.969536 2.403674 4.433721 28 1 0 4.025195 2.275485 2.935535 29 6 0 -1.432732 0.226710 -0.628433 30 1 0 -2.427046 -0.128478 -0.324531 31 1 0 -1.594840 1.128576 -1.234712 32 1 0 -0.983858 -0.536691 -1.273206 33 1 0 -0.954970 1.266752 1.253412 34 1 0 0.943285 -0.826183 0.090549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336650 0.000000 3 C 2.580638 1.514222 0.000000 4 H 3.233513 2.112651 1.104874 0.000000 5 C 3.638395 2.500978 1.549081 2.142854 0.000000 6 H 3.943260 2.700115 2.195986 2.499729 1.098205 7 H 4.594093 3.463839 2.202842 2.480424 1.095237 8 H 3.673780 2.813847 2.196532 3.071045 1.096429 9 Si 3.350007 2.960055 1.921261 2.430643 2.874358 10 C 3.743729 3.770352 3.160349 4.042077 3.598785 11 H 4.654006 4.778589 4.111194 4.877332 4.583249 12 H 3.173710 3.549830 3.402782 4.368533 3.972131 13 H 4.234085 4.064869 3.368397 4.315672 3.306364 14 C 3.618528 3.669099 3.151298 3.257883 4.511488 15 H 4.569459 4.702509 4.095417 4.227259 5.324883 16 H 4.042158 3.896418 3.336800 3.069136 4.745732 17 H 3.054021 3.476474 3.428434 3.662623 4.871885 18 C 5.147174 4.479247 3.064413 3.120129 3.429719 19 C 5.814791 5.017110 3.606743 3.201223 4.058018 20 C 7.187193 6.331621 4.880923 4.430573 5.071887 21 C 7.913013 7.089242 5.590095 5.357866 5.517970 22 C 7.454962 6.735361 5.267811 5.318511 5.081685 23 C 6.139557 5.513982 4.111404 4.342290 4.068021 24 H 6.061287 5.575288 4.312197 4.790527 4.161678 25 H 8.259395 7.576924 6.138377 6.286394 5.801157 26 H 8.985845 8.130948 6.625994 6.344538 6.471960 27 H 7.825350 6.929078 5.539451 4.908287 5.786361 28 H 5.457830 4.659914 3.409441 2.743105 4.146921 29 C 1.503432 2.515519 3.966920 4.510247 4.860544 30 H 2.161600 3.240386 4.609487 5.316157 5.321600 31 H 2.161361 3.238508 4.609892 5.002681 5.701968 32 H 2.159815 2.663807 4.176439 4.597956 4.885029 33 H 1.089463 2.105169 2.856052 3.576821 4.008969 34 H 2.075479 1.095570 2.195720 2.494524 2.741704 6 7 8 9 10 6 H 0.000000 7 H 1.770961 0.000000 8 H 1.765852 1.774108 0.000000 9 Si 3.858427 3.026436 3.126672 0.000000 10 C 4.629623 3.853995 3.219536 1.894865 0.000000 11 H 5.646169 4.682866 4.233789 2.508944 1.096557 12 H 4.878423 4.478466 3.491098 2.508432 1.095329 13 H 4.319697 3.476359 2.692502 2.517092 1.096272 14 C 5.331377 4.742202 4.867524 1.897205 3.114919 15 H 6.228751 5.424561 5.596076 2.498549 3.322715 16 H 5.436498 4.904937 5.314186 2.510059 4.069282 17 H 5.604384 5.314384 5.124406 2.529452 3.359474 18 C 4.392263 2.919441 3.858508 1.898615 3.091654 19 C 4.808579 3.448874 4.759272 2.880974 4.411618 20 C 5.746523 4.256351 5.757577 4.195830 5.532147 21 C 6.268871 4.587597 6.006158 4.730094 5.658441 22 C 5.963957 4.205210 5.330404 4.213462 4.713627 23 C 5.063209 3.383805 4.232492 2.905268 3.331910 24 H 5.208590 3.626650 4.038859 3.034833 2.796050 25 H 6.679055 4.912486 5.901351 5.060936 5.238221 26 H 7.158641 5.488035 6.962202 5.817162 6.700730 27 H 6.330663 4.990850 6.578480 5.035136 6.511088 28 H 4.759063 3.738059 4.983259 2.994206 4.777253 29 C 4.929680 5.891740 4.821182 4.846777 5.070785 30 H 5.437188 6.369037 5.056820 5.326414 5.156784 31 H 5.808625 6.680686 5.756680 5.292269 5.629242 32 H 4.707341 5.945271 4.930447 5.413534 5.793666 33 H 4.557347 4.835983 3.944375 2.929791 3.070111 34 H 2.479278 3.734668 3.144707 3.934303 4.773513 11 12 13 14 15 11 H 0.000000 12 H 1.768903 0.000000 13 H 1.769916 1.763687 0.000000 14 C 3.317978 3.349263 4.074932 0.000000 15 H 3.153601 3.657510 4.324006 1.096577 0.000000 16 H 4.323813 4.354017 4.937514 1.096638 1.766642 17 H 3.639381 3.227485 4.374582 1.094746 1.772361 18 C 3.302409 4.051731 3.319950 3.056843 3.235893 19 C 4.623404 5.289205 4.691067 3.500716 3.713350 20 C 5.615907 6.494126 5.679065 4.801768 4.846786 21 C 5.600245 6.713992 5.626042 5.582739 5.481645 22 C 4.579236 5.804571 4.555159 5.326301 5.178169 23 C 3.293352 4.417823 3.246578 4.188345 4.135076 24 H 2.659018 3.879048 2.523266 4.447715 4.355174 25 H 4.995276 6.329060 4.940007 6.231331 6.005435 26 H 6.593483 7.767903 6.620666 6.618344 6.466861 27 H 6.618016 7.428433 6.701802 5.418671 5.490451 28 H 5.095121 5.497864 5.190941 3.208829 3.608859 29 C 5.940667 4.320332 5.515158 4.910010 5.824589 30 H 5.987678 4.260102 5.520531 5.508996 6.322446 31 H 6.385066 4.864326 6.227439 4.950392 5.814625 32 H 6.743028 5.137859 6.112411 5.624135 6.613714 33 H 3.837217 2.400901 3.763646 2.981070 3.788404 34 H 5.812622 4.555583 4.930137 4.656214 5.717819 16 17 18 19 20 16 H 0.000000 17 H 1.765212 0.000000 18 C 3.263751 4.035025 0.000000 19 C 3.246524 4.541754 1.408660 0.000000 20 C 4.501066 5.870784 2.448012 1.395151 0.000000 21 C 5.504569 6.653446 2.831654 2.417220 1.396522 22 C 5.523407 6.332897 2.446756 2.782227 2.412587 23 C 4.554545 5.122188 1.406394 2.402711 2.783996 24 H 5.033430 5.240552 2.163056 3.396247 3.871252 25 H 6.518180 7.201842 3.426371 3.869540 3.399963 26 H 6.488550 7.698713 3.918744 3.403600 2.158364 27 H 4.921310 6.466631 3.428213 2.155057 1.087332 28 H 2.651486 4.171269 2.167406 1.088972 2.140593 29 C 5.264618 4.153542 6.648346 7.268394 8.640286 30 H 6.023310 4.718867 7.168172 7.943643 9.309755 31 H 5.220154 4.054821 7.104345 7.626890 9.013234 32 H 5.839169 4.972086 7.094387 7.607784 8.939518 33 H 3.636488 2.309987 4.823056 5.618170 6.999450 34 H 4.729167 4.466769 5.254522 5.642318 6.880666 21 22 23 24 25 21 C 0.000000 22 C 1.395065 0.000000 23 C 2.418446 1.396955 0.000000 24 H 3.394441 2.142798 1.087447 0.000000 25 H 2.156042 1.087332 2.155868 2.460564 0.000000 26 H 1.087090 2.157528 3.405117 4.290593 2.487122 27 H 2.157352 3.399729 3.871312 4.958583 4.301052 28 H 3.393989 3.870968 3.397948 4.310162 4.958297 29 C 9.402749 8.953007 7.634140 7.513383 9.744558 30 H 9.955740 9.370468 8.012481 7.745563 10.078016 31 H 9.859912 9.482894 8.172714 8.108664 10.317622 32 H 9.746100 9.371372 8.106849 8.047406 10.180912 33 H 7.650194 7.105449 5.747577 5.592822 7.874885 34 H 7.682195 7.417884 6.281716 6.392686 8.260990 26 27 28 29 30 26 H 0.000000 27 H 2.487839 0.000000 28 H 4.289324 2.457938 0.000000 29 C 10.471260 9.228117 6.832884 0.000000 30 H 11.031988 9.977743 7.618299 1.098715 0.000000 31 H 10.928195 9.538176 7.091625 1.098734 1.761017 32 H 10.788635 9.463850 7.121267 1.095446 1.774659 33 H 8.736344 7.704268 5.352487 2.202563 2.569743 34 H 8.679762 7.386361 5.216556 2.696474 3.466729 31 32 33 34 31 H 0.000000 32 H 1.774231 0.000000 33 H 2.572797 3.104358 0.000000 34 H 3.466912 2.378553 3.055486 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2773132 0.3039402 0.2986112 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1027723872 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000037 -0.000138 0.000084 Rot= 1.000000 0.000040 0.000040 0.000070 Ang= 0.01 deg. B after Tr= 0.002055 0.003402 -0.002543 Rot= 0.999999 -0.000756 -0.000603 -0.001221 Ang= -0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938126615 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402072 -0.000602767 0.000427096 2 6 0.000677274 0.000784163 -0.000691624 3 6 -0.000521180 0.000607837 0.000329940 4 1 0.000246537 -0.000779373 -0.000073509 5 6 0.000001620 -0.000004224 -0.000006911 6 1 0.000002296 0.000003406 -0.000004314 7 1 0.000000499 -0.000000297 -0.000005711 8 1 0.000000371 0.000000540 -0.000005222 9 14 0.000002188 0.000002586 -0.000005603 10 6 -0.000006085 -0.000004227 0.000008443 11 1 -0.000001239 -0.000004568 -0.000002457 12 1 -0.000000907 -0.000002110 -0.000002794 13 1 0.000002759 -0.000003381 -0.000003589 14 6 -0.000005975 0.000001159 0.000010400 15 1 -0.000000968 -0.000000193 0.000004010 16 1 -0.000001798 0.000003787 0.000000379 17 1 -0.000000691 -0.000000218 0.000002159 18 6 0.000002798 0.000001815 -0.000005138 19 6 0.000003146 0.000001389 0.000006306 20 6 -0.000000711 0.000000160 0.000002333 21 6 0.000000000 -0.000005503 0.000004184 22 6 -0.000000136 -0.000002056 0.000001083 23 6 -0.000003173 -0.000002740 -0.000006247 24 1 0.000001067 -0.000004890 0.000006077 25 1 -0.000001829 -0.000006598 0.000000418 26 1 -0.000001025 -0.000003885 0.000002009 27 1 -0.000001671 0.000000696 0.000003549 28 1 -0.000003485 -0.000006186 0.000008999 29 6 0.000005737 0.000007424 0.000002971 30 1 0.000000171 0.000002440 -0.000003162 31 1 -0.000000205 0.000003998 -0.000001382 32 1 0.000001857 0.000004682 -0.000003839 33 1 0.000001811 0.000002932 0.000003560 34 1 0.000003021 0.000004203 -0.000002414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784163 RMS 0.000190052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641560 RMS 0.000077538 Search for a local minimum. Step number 9 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00060 0.00097 0.00126 0.00253 0.00281 Eigenvalues --- 0.00652 0.01086 0.01218 0.01957 0.02013 Eigenvalues --- 0.02084 0.02134 0.02164 0.02417 0.02492 Eigenvalues --- 0.02627 0.02647 0.02667 0.02777 0.03083 Eigenvalues --- 0.03248 0.03550 0.04003 0.04289 0.04385 Eigenvalues --- 0.04880 0.05263 0.05305 0.05306 0.05517 Eigenvalues --- 0.07004 0.07125 0.08546 0.09045 0.11610 Eigenvalues --- 0.11944 0.12325 0.12478 0.12750 0.13052 Eigenvalues --- 0.13445 0.14039 0.14235 0.14686 0.14780 Eigenvalues --- 0.15001 0.15533 0.15637 0.15837 0.15983 Eigenvalues --- 0.16018 0.16111 0.16302 0.16680 0.17055 Eigenvalues --- 0.17287 0.18257 0.18777 0.19274 0.19474 Eigenvalues --- 0.20507 0.21862 0.22068 0.23568 0.25000 Eigenvalues --- 0.29116 0.31927 0.32565 0.33444 0.33656 Eigenvalues --- 0.33748 0.33832 0.33899 0.33947 0.33986 Eigenvalues --- 0.34079 0.34205 0.34229 0.34363 0.34441 Eigenvalues --- 0.34627 0.35108 0.35133 0.35144 0.35165 Eigenvalues --- 0.35224 0.35638 0.36014 0.36911 0.41500 Eigenvalues --- 0.41633 0.45743 0.45980 0.46879 0.59985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.81637581D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98397 0.01603 Iteration 1 RMS(Cart)= 0.00287552 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52590 0.00000 0.00000 0.00000 0.00000 2.52591 R2 2.84107 0.00000 0.00000 -0.00003 -0.00003 2.84104 R3 2.05879 0.00000 0.00000 0.00002 0.00002 2.05880 R4 2.86146 0.00000 0.00000 -0.00001 -0.00001 2.86145 R5 2.07033 0.00000 0.00000 0.00000 0.00000 2.07032 R6 2.08791 0.00000 0.00000 0.00001 0.00001 2.08792 R7 2.92734 0.00000 0.00000 0.00001 0.00001 2.92735 R8 3.63066 0.00000 -0.00001 0.00001 0.00000 3.63065 R9 2.07531 0.00000 0.00000 -0.00001 -0.00001 2.07529 R10 2.06970 0.00000 0.00000 -0.00001 -0.00001 2.06969 R11 2.07195 0.00000 0.00000 0.00001 0.00000 2.07196 R12 3.58078 0.00000 -0.00001 0.00005 0.00005 3.58082 R13 3.58520 0.00000 0.00001 0.00000 0.00000 3.58520 R14 3.58786 0.00001 -0.00001 0.00007 0.00006 3.58793 R15 2.07219 0.00000 0.00000 -0.00002 -0.00001 2.07218 R16 2.06987 0.00000 0.00000 0.00002 0.00001 2.06989 R17 2.07165 0.00000 0.00000 0.00000 -0.00001 2.07165 R18 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R19 2.07235 0.00000 0.00000 0.00002 0.00002 2.07237 R20 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R21 2.66198 0.00000 0.00001 0.00000 0.00001 2.66199 R22 2.65770 0.00000 -0.00001 0.00001 -0.00001 2.65769 R23 2.63645 0.00000 -0.00001 0.00000 -0.00001 2.63644 R24 2.05786 -0.00001 0.00001 -0.00004 -0.00002 2.05784 R25 2.63904 0.00000 0.00001 -0.00001 0.00001 2.63905 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63629 0.00000 -0.00001 -0.00001 -0.00002 2.63627 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63986 0.00000 0.00001 0.00001 0.00002 2.63988 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R32 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R33 2.07631 0.00000 0.00000 -0.00001 -0.00001 2.07630 R34 2.07009 0.00000 0.00000 0.00001 0.00001 2.07011 A1 2.17428 0.00000 0.00001 0.00001 0.00002 2.17430 A2 2.09517 0.00000 -0.00001 -0.00003 -0.00004 2.09512 A3 2.01374 0.00000 0.00000 0.00002 0.00002 2.01376 A4 2.26192 -0.00001 -0.00002 -0.00007 -0.00009 2.26183 A5 2.03861 0.00000 0.00001 0.00004 0.00005 2.03866 A6 1.98261 0.00000 0.00001 0.00003 0.00004 1.98265 A7 1.85857 0.00000 -0.00003 -0.00006 -0.00008 1.85849 A8 1.91032 -0.00008 0.00001 -0.00014 -0.00014 1.91018 A9 2.06851 0.00007 -0.00001 0.00001 0.00000 2.06851 A10 1.85854 -0.00023 -0.00001 -0.00001 -0.00002 1.85852 A11 1.80761 0.00021 0.00002 0.00016 0.00018 1.80779 A12 1.94414 0.00001 0.00001 0.00005 0.00007 1.94421 A13 1.93647 0.00000 0.00000 0.00000 0.00000 1.93647 A14 1.94912 0.00000 -0.00001 0.00006 0.00005 1.94917 A15 1.93908 0.00000 0.00000 -0.00008 -0.00007 1.93901 A16 1.87943 0.00000 0.00000 -0.00001 -0.00001 1.87942 A17 1.87008 0.00000 0.00000 0.00002 0.00003 1.87010 A18 1.88653 0.00000 0.00001 0.00000 0.00001 1.88654 A19 1.95159 0.00000 0.00006 -0.00021 -0.00015 1.95144 A20 1.94136 0.00000 -0.00002 0.00015 0.00013 1.94149 A21 1.86201 0.00000 -0.00005 0.00011 0.00006 1.86207 A22 1.92783 0.00000 0.00003 -0.00006 -0.00003 1.92780 A23 1.90543 0.00000 0.00002 -0.00002 0.00000 1.90543 A24 1.87242 0.00000 -0.00004 0.00003 -0.00001 1.87242 A25 1.94056 0.00000 0.00003 0.00010 0.00013 1.94069 A26 1.94103 0.00000 0.00001 -0.00001 0.00000 1.94103 A27 1.95142 0.00000 -0.00003 -0.00012 -0.00015 1.95127 A28 1.87819 0.00000 -0.00004 0.00000 -0.00004 1.87814 A29 1.87858 0.00000 0.00000 0.00004 0.00004 1.87861 A30 1.87050 0.00000 0.00003 0.00000 0.00003 1.87053 A31 1.92441 0.00000 -0.00002 0.00001 0.00000 1.92441 A32 1.93917 0.00000 -0.00011 0.00005 -0.00006 1.93911 A33 1.96627 0.00000 0.00008 -0.00001 0.00007 1.96634 A34 1.87305 0.00000 -0.00002 -0.00002 -0.00005 1.87300 A35 1.88425 0.00000 0.00001 0.00002 0.00003 1.88428 A36 1.87312 0.00000 0.00005 -0.00006 0.00000 1.87311 A37 2.10228 0.00001 -0.00004 0.00016 0.00012 2.10240 A38 2.13548 0.00000 0.00002 -0.00011 -0.00008 2.13539 A39 2.04541 -0.00001 0.00001 -0.00005 -0.00004 2.04538 A40 2.12304 0.00001 0.00000 0.00004 0.00003 2.12308 A41 2.09194 -0.00001 0.00000 -0.00006 -0.00006 2.09188 A42 2.06820 0.00000 0.00001 0.00002 0.00003 2.06822 A43 2.09376 0.00000 -0.00001 0.00000 0.00000 2.09376 A44 2.09384 0.00000 0.00001 0.00001 0.00002 2.09385 A45 2.09558 0.00000 0.00000 -0.00001 -0.00001 2.09557 A46 2.08726 0.00000 0.00000 -0.00002 -0.00002 2.08724 A47 2.09757 0.00000 -0.00001 0.00000 -0.00001 2.09757 A48 2.09836 0.00000 0.00000 0.00002 0.00003 2.09838 A49 2.09509 0.00000 0.00000 0.00002 0.00002 2.09511 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09251 0.00000 0.00000 -0.00002 -0.00002 2.09249 A52 2.12180 0.00000 -0.00001 0.00002 0.00001 2.12181 A53 2.09023 0.00001 0.00000 0.00006 0.00005 2.09028 A54 2.07115 -0.00001 0.00001 -0.00007 -0.00006 2.07109 A55 1.94416 0.00000 0.00000 0.00000 0.00000 1.94416 A56 1.94381 0.00000 0.00000 0.00005 0.00005 1.94386 A57 1.94516 0.00000 0.00000 0.00001 0.00002 1.94517 A58 1.85924 0.00000 0.00000 -0.00001 -0.00001 1.85922 A59 1.88425 0.00000 0.00000 -0.00004 -0.00004 1.88421 A60 1.88356 0.00000 0.00000 -0.00002 -0.00002 1.88355 D1 -3.13715 0.00017 0.00002 0.00014 0.00016 -3.13699 D2 -0.00648 -0.00016 0.00000 0.00008 0.00007 -0.00641 D3 0.00216 0.00017 0.00003 -0.00001 0.00003 0.00218 D4 3.13282 -0.00017 0.00000 -0.00007 -0.00006 3.13276 D5 2.10787 0.00000 -0.00002 -0.00002 -0.00004 2.10783 D6 -2.10231 0.00000 -0.00002 -0.00001 -0.00003 -2.10233 D7 0.00222 0.00000 -0.00001 0.00002 0.00000 0.00222 D8 -1.03153 0.00000 -0.00002 0.00011 0.00009 -1.03144 D9 1.04147 0.00000 -0.00002 0.00013 0.00011 1.04158 D10 -3.13718 0.00000 -0.00002 0.00015 0.00013 -3.13705 D11 -2.09440 -0.00064 0.00000 0.00000 0.00000 -2.09440 D12 2.18629 -0.00033 0.00002 0.00011 0.00013 2.18642 D13 -0.06881 -0.00033 0.00000 0.00016 0.00017 -0.06864 D14 1.05784 -0.00032 0.00003 0.00006 0.00009 1.05792 D15 -0.94466 -0.00001 0.00005 0.00017 0.00022 -0.94445 D16 3.08343 -0.00001 0.00003 0.00022 0.00025 3.08368 D17 0.91621 -0.00006 -0.00011 0.00022 0.00011 0.91632 D18 3.01315 -0.00006 -0.00012 0.00025 0.00013 3.01328 D19 -1.16227 -0.00006 -0.00012 0.00025 0.00013 -1.16214 D20 -1.08631 0.00010 -0.00008 0.00036 0.00028 -1.08603 D21 1.01062 0.00010 -0.00009 0.00039 0.00031 1.01093 D22 3.11839 0.00010 -0.00008 0.00039 0.00030 3.11869 D23 -3.04550 -0.00003 -0.00010 0.00016 0.00005 -3.04544 D24 -0.94856 -0.00003 -0.00011 0.00019 0.00008 -0.94849 D25 1.15920 -0.00003 -0.00011 0.00018 0.00007 1.15927 D26 1.16191 -0.00008 -0.00006 0.00028 0.00022 1.16214 D27 -1.00255 -0.00008 -0.00012 0.00040 0.00028 -1.00228 D28 -3.03919 -0.00008 -0.00003 0.00021 0.00018 -3.03900 D29 -3.06863 0.00011 -0.00008 0.00033 0.00025 -3.06838 D30 1.05009 0.00012 -0.00014 0.00045 0.00031 1.05039 D31 -0.98654 0.00011 -0.00005 0.00026 0.00021 -0.98633 D32 -1.07749 -0.00004 -0.00008 0.00043 0.00035 -1.07714 D33 3.04122 -0.00003 -0.00014 0.00055 0.00041 3.04163 D34 1.00459 -0.00004 -0.00005 0.00036 0.00031 1.00491 D35 3.09799 0.00000 0.00039 0.00088 0.00127 3.09926 D36 -1.09249 0.00000 0.00036 0.00094 0.00130 -1.09120 D37 0.99777 0.00000 0.00039 0.00084 0.00124 0.99900 D38 -1.01315 0.00000 0.00042 0.00089 0.00131 -1.01184 D39 1.07955 0.00000 0.00039 0.00094 0.00134 1.08088 D40 -3.11338 0.00000 0.00042 0.00085 0.00127 -3.11210 D41 1.04172 0.00000 0.00040 0.00088 0.00128 1.04300 D42 3.13442 0.00000 0.00037 0.00094 0.00131 3.13573 D43 -1.05850 0.00000 0.00040 0.00084 0.00125 -1.05725 D44 -3.05249 0.00000 -0.00042 0.00044 0.00002 -3.05247 D45 -0.97807 0.00000 -0.00052 0.00045 -0.00007 -0.97815 D46 1.12440 0.00000 -0.00047 0.00041 -0.00007 1.12433 D47 1.05281 0.00000 -0.00049 0.00064 0.00015 1.05295 D48 3.12723 0.00000 -0.00060 0.00065 0.00005 3.12728 D49 -1.05349 0.00000 -0.00055 0.00061 0.00006 -1.05343 D50 -1.02224 0.00000 -0.00051 0.00067 0.00016 -1.02208 D51 1.05218 0.00000 -0.00062 0.00068 0.00007 1.05225 D52 -3.12853 0.00000 -0.00057 0.00064 0.00007 -3.12846 D53 1.14039 0.00000 -0.00350 -0.00067 -0.00418 1.13621 D54 -2.00681 0.00000 -0.00381 -0.00084 -0.00465 -2.01146 D55 -3.03100 0.00000 -0.00345 -0.00087 -0.00432 -3.03532 D56 0.10499 0.00000 -0.00376 -0.00103 -0.00479 0.10020 D57 -0.94157 -0.00001 -0.00343 -0.00093 -0.00436 -0.94593 D58 2.19442 0.00000 -0.00373 -0.00110 -0.00483 2.18959 D59 3.13770 0.00000 -0.00034 -0.00015 -0.00049 3.13721 D60 -0.00053 0.00000 -0.00040 -0.00028 -0.00068 -0.00120 D61 0.00143 0.00000 -0.00005 0.00001 -0.00005 0.00139 D62 -3.13679 0.00000 -0.00011 -0.00012 -0.00023 -3.13703 D63 -3.13601 0.00000 0.00035 0.00016 0.00051 -3.13550 D64 0.00358 0.00000 0.00038 0.00018 0.00056 0.00414 D65 0.00015 0.00000 0.00006 0.00000 0.00006 0.00021 D66 3.13974 0.00000 0.00009 0.00002 0.00010 3.13984 D67 -0.00210 0.00000 0.00000 0.00000 0.00001 -0.00209 D68 -3.14127 0.00000 -0.00001 -0.00003 -0.00005 -3.14132 D69 3.13617 0.00000 0.00006 0.00013 0.00019 3.13636 D70 -0.00300 0.00000 0.00004 0.00009 0.00013 -0.00286 D71 0.00115 0.00000 0.00004 -0.00002 0.00002 0.00117 D72 -3.13965 0.00000 0.00000 -0.00003 -0.00003 -3.13967 D73 3.14031 0.00000 0.00006 0.00002 0.00008 3.14039 D74 -0.00048 0.00000 0.00002 0.00001 0.00003 -0.00045 D75 0.00040 0.00000 -0.00003 0.00002 -0.00001 0.00039 D76 -3.14069 0.00000 -0.00006 -0.00002 -0.00008 -3.14077 D77 3.14119 0.00000 0.00001 0.00003 0.00004 3.14123 D78 0.00010 0.00000 -0.00002 -0.00001 -0.00003 0.00007 D79 -0.00106 0.00000 -0.00002 -0.00001 -0.00003 -0.00109 D80 -3.14067 0.00000 -0.00004 -0.00003 -0.00008 -3.14074 D81 3.14004 0.00000 0.00001 0.00003 0.00004 3.14008 D82 0.00043 0.00000 -0.00002 0.00001 -0.00001 0.00042 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.015122 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-6.159499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565649 0.517968 0.564833 2 6 0 0.606930 -0.073935 0.812521 3 6 0 1.562781 0.124653 1.970002 4 1 0 2.519154 0.463061 1.532288 5 6 0 1.846731 -1.240710 2.644413 6 1 0 2.171814 -1.984168 1.904392 7 1 0 2.632235 -1.161427 3.403512 8 1 0 0.945707 -1.637489 3.126993 9 14 0 1.158298 1.478654 3.271659 10 6 0 -0.398653 1.056683 4.265867 11 1 0 -0.595892 1.814006 5.033969 12 1 0 -1.280389 1.004180 3.618142 13 1 0 -0.309359 0.087445 4.770258 14 6 0 0.983671 3.183712 2.458224 15 1 0 0.843432 3.956809 3.223166 16 1 0 1.885447 3.445049 1.891530 17 1 0 0.137127 3.236159 1.766068 18 6 0 2.645493 1.564962 4.448803 19 6 0 3.904234 1.988519 3.979215 20 6 0 5.012200 2.066143 4.823501 21 6 0 4.887733 1.721521 6.171101 22 6 0 3.652306 1.299695 6.662992 23 6 0 2.548911 1.223327 5.809645 24 1 0 1.596432 0.892459 6.216893 25 1 0 3.546433 1.030229 7.711071 26 1 0 5.748304 1.782400 6.832523 27 1 0 5.971187 2.396997 4.432134 28 1 0 4.026992 2.267635 2.933816 29 6 0 -1.432720 0.227675 -0.628553 30 1 0 -2.426892 -0.127892 -0.324602 31 1 0 -1.595190 1.129745 -1.234427 32 1 0 -0.983829 -0.535356 -1.273764 33 1 0 -0.954851 1.266902 1.253721 34 1 0 0.943746 -0.824986 0.089507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336653 0.000000 3 C 2.580583 1.514216 0.000000 4 H 3.233418 2.112588 1.104881 0.000000 5 C 3.638293 2.500860 1.549088 2.142851 0.000000 6 H 3.943198 2.700006 2.195985 2.499607 1.098198 7 H 4.594010 3.463774 2.202881 2.480570 1.095232 8 H 3.673534 2.813584 2.196487 3.071014 1.096432 9 Si 3.349897 2.960051 1.921259 2.430796 2.874425 10 C 3.743762 3.770291 3.160206 4.042084 3.598455 11 H 4.653365 4.778256 4.111165 4.877533 4.583413 12 H 3.173319 3.549059 3.401992 4.368080 3.970713 13 H 4.235167 4.065626 3.368639 4.315788 3.306348 14 C 3.618219 3.669133 3.151439 3.258375 4.511657 15 H 4.569231 4.702557 4.095523 4.227694 5.325014 16 H 4.041756 3.896423 3.336959 3.069673 4.746016 17 H 3.053754 3.476592 3.428636 3.663165 4.872021 18 C 5.147121 4.479316 3.064509 3.120290 3.430108 19 C 5.813809 5.015365 3.604627 3.198894 4.054989 20 C 7.186479 6.330426 4.879583 4.429134 5.069901 21 C 7.913163 7.089663 5.590575 5.358402 5.519061 22 C 7.455855 6.737150 5.269820 5.320537 5.085542 23 C 6.140526 5.515925 4.113684 4.344499 4.072251 24 H 6.063053 5.578554 4.315871 4.793884 4.168414 25 H 8.260771 7.579568 6.141239 6.289224 5.806649 26 H 8.986029 8.131429 6.626525 6.345121 6.473154 27 H 7.824128 6.926930 5.537118 4.905685 5.782732 28 H 5.455800 4.656143 3.404944 2.737580 4.140746 29 C 1.503414 2.515519 3.966879 4.510205 4.860377 30 H 2.161587 3.240376 4.609390 5.316073 5.321397 31 H 2.161380 3.238545 4.609920 5.002700 5.701866 32 H 2.159817 2.663834 4.176465 4.598006 4.884845 33 H 1.089471 2.105152 2.855917 3.576657 4.008866 34 H 2.075508 1.095569 2.195741 2.494512 2.741487 6 7 8 9 10 6 H 0.000000 7 H 1.770946 0.000000 8 H 1.765865 1.774112 0.000000 9 Si 3.858467 3.026533 3.126735 0.000000 10 C 4.629324 3.853564 3.219146 1.894890 0.000000 11 H 5.646288 4.683203 4.233899 2.509059 1.096550 12 H 4.876973 4.477113 3.489290 2.508459 1.095336 13 H 4.319836 3.475723 2.692750 2.516998 1.096270 14 C 5.331547 4.742527 4.867511 1.897206 3.114907 15 H 6.228882 5.424821 5.596059 2.498548 3.322759 16 H 5.436779 4.905446 5.314289 2.510022 4.069260 17 H 5.604543 5.314654 5.124291 2.529509 3.359490 18 C 4.392576 2.919933 3.859035 1.898649 3.091706 19 C 4.805040 3.445515 4.756795 2.881105 4.411953 20 C 5.744041 4.254152 5.755987 4.195940 5.532386 21 C 6.270020 4.588923 6.007421 4.730163 5.658428 22 C 5.968240 4.209736 5.334418 4.213460 4.713336 23 C 5.067665 3.388727 4.236880 2.905232 3.331540 24 H 5.215717 3.634068 4.046178 3.034796 2.795324 25 H 6.685333 4.918757 5.907136 5.060894 5.237732 26 H 7.159943 5.489455 6.963586 5.817231 6.700707 27 H 6.326082 4.986887 6.575402 5.035271 6.511447 28 H 4.751760 3.731545 4.978115 2.994334 4.777772 29 C 4.929577 5.891605 4.820776 4.846646 5.070690 30 H 5.437120 6.368814 5.056364 5.326131 5.156489 31 H 5.808525 6.680649 5.756364 5.292281 5.629411 32 H 4.707210 5.945149 4.929957 5.413485 5.793491 33 H 4.557287 4.835863 3.944205 2.929558 3.070272 34 H 2.479044 3.734543 3.144278 3.934320 4.773332 11 12 13 14 15 11 H 0.000000 12 H 1.768875 0.000000 13 H 1.769931 1.763711 0.000000 14 C 3.317465 3.349886 4.074837 0.000000 15 H 3.153135 3.658502 4.323702 1.096578 0.000000 16 H 4.323455 4.354485 4.937383 1.096649 1.766621 17 H 3.638546 3.228197 4.374804 1.094746 1.772383 18 C 3.303183 4.051793 3.319268 3.056862 3.235822 19 C 4.625375 5.289576 4.689797 3.503082 3.716758 20 C 5.617700 6.494407 5.677769 4.803388 4.849156 21 C 5.601050 6.714008 5.625151 5.582576 5.481169 22 C 4.578801 5.804302 4.554863 5.324585 5.175174 23 C 3.292470 4.417493 3.246576 4.186300 4.131641 24 H 2.656095 3.878412 2.524447 4.444424 4.349672 25 H 4.994000 6.328582 4.940075 6.228775 6.001031 26 H 6.594287 7.767908 6.619750 6.618149 6.466319 27 H 6.620317 7.428854 6.700269 5.421305 5.494405 28 H 5.097791 5.498446 5.189382 3.213594 3.615534 29 C 5.939771 4.319790 5.516228 4.909714 5.824350 30 H 5.986469 4.259259 5.521587 5.508428 6.321903 31 H 6.384325 4.864391 6.228644 4.950250 5.814577 32 H 6.742218 5.137010 6.113346 5.624079 6.613684 33 H 3.836463 2.401142 3.764813 2.980412 3.787893 34 H 5.812268 4.554546 4.930743 4.656401 5.717993 16 17 18 19 20 16 H 0.000000 17 H 1.765219 0.000000 18 C 3.263747 4.035080 0.000000 19 C 3.248909 4.543757 1.408667 0.000000 20 C 4.502713 5.872237 2.448036 1.395146 0.000000 21 C 5.504453 6.653323 2.831689 2.417214 1.396525 22 C 5.521883 6.331370 2.446768 2.782194 2.412567 23 C 4.552786 5.120421 1.406391 2.402685 2.783992 24 H 5.030707 5.237589 2.163084 3.396248 3.871246 25 H 6.515926 7.199483 3.426371 3.869508 3.399948 26 H 6.488412 7.698552 3.918780 3.403593 2.158363 27 H 4.924059 6.469031 3.428235 2.155060 1.087331 28 H 2.656855 4.175251 2.167366 1.088961 2.140594 29 C 5.264270 4.153264 6.648286 7.267405 8.639551 30 H 6.022741 4.718255 7.168002 7.942619 9.308965 31 H 5.219872 4.054734 7.104359 7.626482 9.012931 32 H 5.839131 4.972066 7.094441 7.606373 8.938501 33 H 3.635714 2.309304 4.822849 5.617807 6.999129 34 H 4.729406 4.467033 5.254641 5.640046 6.879072 21 22 23 24 25 21 C 0.000000 22 C 1.395053 0.000000 23 C 2.418458 1.396966 0.000000 24 H 3.394423 2.142770 1.087447 0.000000 25 H 2.156032 1.087331 2.155866 2.460499 0.000000 26 H 1.087091 2.157534 3.405137 4.290576 2.487136 27 H 2.157347 3.399707 3.871306 4.958576 4.301036 28 H 3.393985 3.870924 3.397896 4.310142 4.958253 29 C 9.402925 8.953957 7.635123 7.515173 9.746044 30 H 9.955814 9.371293 8.013326 7.747219 10.079379 31 H 9.860038 9.483371 8.173205 8.109557 10.318339 32 H 9.746526 9.373008 8.108509 8.050239 10.183398 33 H 7.650039 7.105434 5.747581 5.593060 7.874956 34 H 7.682806 7.420328 6.284275 6.396911 8.264625 26 27 28 29 30 26 H 0.000000 27 H 2.487824 0.000000 28 H 4.289323 2.457964 0.000000 29 C 10.471482 9.226828 6.830839 0.000000 30 H 11.032111 9.976439 7.616328 1.098722 0.000000 31 H 10.928337 9.537605 7.090696 1.098731 1.761011 32 H 10.789138 9.461935 7.118203 1.095453 1.774645 33 H 8.736192 7.703858 5.351910 2.202568 2.569720 34 H 8.680466 7.383410 5.211602 2.696535 3.466789 31 32 33 34 31 H 0.000000 32 H 1.774224 0.000000 33 H 2.572883 3.104377 0.000000 34 H 3.466984 2.378643 3.055497 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2774213 0.3039716 0.2985501 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0958860950 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000108 -0.000055 0.000024 Rot= 1.000000 0.000017 0.000014 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938126716 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403489 -0.000605776 0.000436360 2 6 0.000662695 0.000798334 -0.000688437 3 6 -0.000502398 0.000596147 0.000310958 4 1 0.000246351 -0.000773451 -0.000066386 5 6 -0.000007265 0.000003549 0.000007535 6 1 0.000002271 0.000001438 -0.000006995 7 1 0.000004735 0.000003049 -0.000003378 8 1 0.000006216 -0.000001803 -0.000005130 9 14 -0.000004044 -0.000003747 0.000008988 10 6 -0.000000289 -0.000007867 -0.000001924 11 1 0.000000768 -0.000002391 0.000001934 12 1 0.000004080 -0.000000163 -0.000001366 13 1 -0.000001749 -0.000003452 0.000000589 14 6 0.000008130 0.000004604 -0.000004598 15 1 -0.000003813 -0.000003392 0.000006011 16 1 -0.000001808 0.000000869 0.000004381 17 1 -0.000003063 0.000001934 0.000005746 18 6 -0.000001373 -0.000000686 0.000004878 19 6 -0.000007303 -0.000008014 -0.000001197 20 6 -0.000000179 -0.000000649 0.000000833 21 6 0.000001334 -0.000003415 0.000003065 22 6 -0.000005916 -0.000005500 0.000001785 23 6 -0.000000563 -0.000004823 0.000003350 24 1 0.000000272 -0.000002615 0.000000547 25 1 -0.000001718 -0.000006090 0.000001006 26 1 -0.000002584 -0.000003767 0.000002877 27 1 -0.000002084 0.000001231 0.000001309 28 1 0.000000288 0.000002596 -0.000001666 29 6 -0.000002834 -0.000002020 -0.000008381 30 1 0.000003837 0.000004897 -0.000002624 31 1 0.000001069 0.000007476 -0.000000369 32 1 0.000002944 0.000008289 -0.000001022 33 1 0.000003792 -0.000000772 -0.000006141 34 1 0.000003691 0.000005982 -0.000002538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798334 RMS 0.000188906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638924 RMS 0.000077241 Search for a local minimum. Step number 10 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.01D-07 DEPred=-6.16D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.19D-02 DXMaxT set to 7.01D-01 ITU= 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00011 0.00083 0.00132 0.00255 0.00285 Eigenvalues --- 0.00623 0.01128 0.01221 0.02006 0.02055 Eigenvalues --- 0.02102 0.02135 0.02161 0.02420 0.02509 Eigenvalues --- 0.02638 0.02653 0.02763 0.02807 0.03108 Eigenvalues --- 0.03255 0.03585 0.04091 0.04371 0.04676 Eigenvalues --- 0.04910 0.05281 0.05309 0.05480 0.05602 Eigenvalues --- 0.07009 0.07127 0.08740 0.09166 0.11585 Eigenvalues --- 0.12015 0.12343 0.12453 0.12947 0.13262 Eigenvalues --- 0.13693 0.14050 0.14335 0.14734 0.14828 Eigenvalues --- 0.15393 0.15617 0.15683 0.15897 0.15999 Eigenvalues --- 0.16046 0.16136 0.16596 0.16811 0.17146 Eigenvalues --- 0.17296 0.18748 0.19022 0.19359 0.20367 Eigenvalues --- 0.21825 0.21992 0.22299 0.24247 0.24811 Eigenvalues --- 0.28992 0.31963 0.32733 0.33474 0.33710 Eigenvalues --- 0.33760 0.33867 0.33907 0.33949 0.33989 Eigenvalues --- 0.34080 0.34194 0.34283 0.34372 0.34623 Eigenvalues --- 0.34799 0.35113 0.35134 0.35141 0.35183 Eigenvalues --- 0.35261 0.35726 0.36544 0.38871 0.41696 Eigenvalues --- 0.41805 0.45841 0.46095 0.47384 0.60037 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.84668578D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64488 0.33658 0.01854 Iteration 1 RMS(Cart)= 0.00183525 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52591 0.00000 0.00000 0.00000 0.00000 2.52591 R2 2.84104 0.00000 0.00001 0.00000 0.00001 2.84105 R3 2.05880 -0.00001 -0.00001 -0.00001 -0.00001 2.05879 R4 2.86145 0.00001 0.00000 0.00001 0.00001 2.86146 R5 2.07032 0.00000 0.00000 0.00000 0.00000 2.07033 R6 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 R7 2.92735 0.00000 0.00000 -0.00002 -0.00002 2.92733 R8 3.63065 0.00000 -0.00001 0.00000 -0.00001 3.63064 R9 2.07529 0.00000 0.00001 0.00000 0.00001 2.07530 R10 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R11 2.07196 0.00000 -0.00001 -0.00001 -0.00001 2.07194 R12 3.58082 0.00000 -0.00002 0.00002 -0.00001 3.58081 R13 3.58520 0.00000 0.00001 0.00000 0.00000 3.58520 R14 3.58793 -0.00001 -0.00003 0.00001 -0.00002 3.58790 R15 2.07218 0.00000 0.00001 0.00000 0.00001 2.07219 R16 2.06989 0.00000 -0.00001 0.00000 -0.00001 2.06988 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07223 0.00000 0.00000 0.00000 0.00000 2.07224 R19 2.07237 0.00000 0.00000 0.00000 0.00000 2.07236 R20 2.06877 0.00000 0.00000 0.00000 0.00000 2.06878 R21 2.66199 -0.00001 0.00000 -0.00001 -0.00001 2.66198 R22 2.65769 0.00000 -0.00001 0.00001 0.00000 2.65769 R23 2.63644 0.00000 0.00000 0.00001 0.00001 2.63645 R24 2.05784 0.00000 0.00002 -0.00001 0.00001 2.05785 R25 2.63905 0.00000 0.00001 -0.00001 0.00000 2.63905 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63627 0.00000 0.00000 0.00001 0.00001 2.63628 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63988 0.00000 0.00000 -0.00001 -0.00001 2.63988 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05498 0.00000 0.00000 0.00001 0.00000 2.05498 R32 2.07628 0.00000 0.00000 0.00000 -0.00001 2.07628 R33 2.07630 0.00000 0.00000 0.00000 0.00000 2.07630 R34 2.07011 0.00000 0.00000 0.00000 -0.00001 2.07010 A1 2.17430 0.00000 0.00000 -0.00001 -0.00001 2.17429 A2 2.09512 0.00000 0.00001 0.00000 0.00000 2.09512 A3 2.01376 0.00000 -0.00001 0.00001 0.00001 2.01377 A4 2.26183 0.00001 0.00001 0.00004 0.00005 2.26189 A5 2.03866 -0.00001 -0.00001 -0.00001 -0.00001 2.03864 A6 1.98265 -0.00001 0.00000 -0.00004 -0.00004 1.98261 A7 1.85849 0.00000 0.00000 -0.00004 -0.00005 1.85845 A8 1.91018 -0.00007 0.00006 0.00000 0.00006 1.91024 A9 2.06851 0.00007 -0.00001 -0.00002 -0.00003 2.06848 A10 1.85852 -0.00023 -0.00001 0.00000 -0.00001 1.85851 A11 1.80779 0.00021 -0.00004 0.00001 -0.00003 1.80776 A12 1.94421 0.00000 -0.00001 0.00005 0.00004 1.94425 A13 1.93647 0.00000 0.00000 0.00000 0.00000 1.93648 A14 1.94917 -0.00001 -0.00003 -0.00001 -0.00004 1.94912 A15 1.93901 0.00001 0.00003 0.00001 0.00004 1.93905 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.87010 0.00000 0.00000 0.00000 -0.00001 1.87009 A18 1.88654 0.00000 0.00000 0.00000 0.00000 1.88654 A19 1.95144 0.00001 0.00012 0.00005 0.00016 1.95160 A20 1.94149 -0.00001 -0.00007 -0.00008 -0.00015 1.94135 A21 1.86207 0.00000 -0.00008 0.00006 -0.00002 1.86205 A22 1.92780 0.00000 0.00004 -0.00002 0.00003 1.92782 A23 1.90543 0.00000 0.00002 -0.00006 -0.00004 1.90539 A24 1.87242 0.00000 -0.00004 0.00005 0.00001 1.87242 A25 1.94069 0.00000 -0.00001 -0.00002 -0.00004 1.94066 A26 1.94103 -0.00001 0.00002 0.00002 0.00003 1.94106 A27 1.95127 0.00001 0.00002 0.00001 0.00003 1.95130 A28 1.87814 0.00000 -0.00003 -0.00001 -0.00004 1.87810 A29 1.87861 0.00000 -0.00002 -0.00001 -0.00002 1.87859 A30 1.87053 0.00000 0.00003 0.00001 0.00004 1.87058 A31 1.92441 0.00000 -0.00002 0.00003 0.00001 1.92442 A32 1.93911 0.00000 -0.00010 0.00001 -0.00009 1.93902 A33 1.96634 0.00000 0.00007 -0.00005 0.00002 1.96636 A34 1.87300 0.00000 -0.00001 0.00001 0.00000 1.87300 A35 1.88428 0.00000 0.00000 -0.00001 0.00000 1.88428 A36 1.87311 0.00000 0.00006 0.00000 0.00006 1.87317 A37 2.10240 -0.00001 -0.00009 0.00008 -0.00001 2.10239 A38 2.13539 0.00001 0.00006 -0.00007 -0.00001 2.13539 A39 2.04538 0.00001 0.00003 -0.00001 0.00002 2.04540 A40 2.12308 0.00000 -0.00002 0.00001 -0.00001 2.12306 A41 2.09188 0.00000 0.00002 0.00000 0.00002 2.09190 A42 2.06822 0.00000 0.00000 -0.00001 -0.00001 2.06822 A43 2.09376 0.00000 -0.00001 0.00000 0.00000 2.09376 A44 2.09385 0.00000 0.00000 -0.00001 -0.00001 2.09385 A45 2.09557 0.00000 0.00000 0.00001 0.00001 2.09558 A46 2.08724 0.00000 0.00001 -0.00001 0.00000 2.08724 A47 2.09757 0.00000 0.00000 0.00001 0.00000 2.09757 A48 2.09838 0.00000 -0.00001 0.00000 -0.00001 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09249 0.00000 0.00001 0.00000 0.00001 2.09250 A52 2.12181 0.00000 -0.00001 0.00000 -0.00001 2.12180 A53 2.09028 0.00000 -0.00002 0.00001 -0.00001 2.09027 A54 2.07109 0.00000 0.00004 -0.00002 0.00002 2.07111 A55 1.94416 0.00000 0.00000 0.00000 0.00000 1.94416 A56 1.94386 0.00000 -0.00002 -0.00001 -0.00002 1.94384 A57 1.94517 0.00000 0.00000 -0.00001 -0.00001 1.94517 A58 1.85922 0.00000 0.00000 0.00001 0.00001 1.85923 A59 1.88421 0.00000 0.00001 0.00001 0.00002 1.88423 A60 1.88355 0.00000 0.00001 0.00000 0.00000 1.88355 D1 -3.13699 0.00016 -0.00003 -0.00003 -0.00006 -3.13705 D2 -0.00641 -0.00017 -0.00003 -0.00003 -0.00006 -0.00647 D3 0.00218 0.00017 0.00003 -0.00001 0.00002 0.00220 D4 3.13276 -0.00016 0.00003 -0.00001 0.00001 3.13278 D5 2.10783 0.00000 -0.00001 -0.00006 -0.00007 2.10776 D6 -2.10233 0.00000 -0.00001 -0.00006 -0.00007 -2.10240 D7 0.00222 0.00000 -0.00002 -0.00007 -0.00009 0.00214 D8 -1.03144 0.00000 -0.00006 -0.00008 -0.00014 -1.03158 D9 1.04158 0.00000 -0.00006 -0.00007 -0.00014 1.04144 D10 -3.13705 0.00000 -0.00007 -0.00008 -0.00015 -3.13720 D11 -2.09440 -0.00064 0.00000 0.00000 0.00000 -2.09440 D12 2.18642 -0.00034 -0.00002 0.00002 0.00000 2.18642 D13 -0.06864 -0.00033 -0.00006 -0.00003 -0.00009 -0.06873 D14 1.05792 -0.00032 0.00000 0.00000 0.00000 1.05792 D15 -0.94445 -0.00002 -0.00002 0.00003 0.00001 -0.94444 D16 3.08368 -0.00001 -0.00006 -0.00003 -0.00009 3.08359 D17 0.91632 -0.00006 -0.00017 -0.00003 -0.00020 0.91613 D18 3.01328 -0.00007 -0.00019 -0.00003 -0.00022 3.01306 D19 -1.16214 -0.00006 -0.00018 -0.00003 -0.00022 -1.16236 D20 -1.08603 0.00009 -0.00019 0.00002 -0.00017 -1.08620 D21 1.01093 0.00009 -0.00021 0.00002 -0.00019 1.01074 D22 3.11869 0.00009 -0.00020 0.00002 -0.00019 3.11851 D23 -3.04544 -0.00003 -0.00014 -0.00001 -0.00015 -3.04560 D24 -0.94849 -0.00003 -0.00016 -0.00002 -0.00017 -0.94866 D25 1.15927 -0.00003 -0.00015 -0.00002 -0.00017 1.15911 D26 1.16214 -0.00008 -0.00015 -0.00018 -0.00032 1.16181 D27 -1.00228 -0.00008 -0.00024 -0.00014 -0.00037 -1.00265 D28 -3.03900 -0.00008 -0.00010 -0.00019 -0.00029 -3.03930 D29 -3.06838 0.00011 -0.00018 -0.00024 -0.00042 -3.06880 D30 1.05039 0.00011 -0.00027 -0.00019 -0.00047 1.04992 D31 -0.98633 0.00011 -0.00014 -0.00025 -0.00039 -0.98672 D32 -1.07714 -0.00004 -0.00021 -0.00021 -0.00043 -1.07757 D33 3.04163 -0.00004 -0.00031 -0.00017 -0.00047 3.04116 D34 1.00491 -0.00004 -0.00017 -0.00023 -0.00039 1.00451 D35 3.09926 0.00000 0.00000 -0.00012 -0.00013 3.09913 D36 -1.09120 0.00000 -0.00005 -0.00014 -0.00018 -1.09138 D37 0.99900 0.00000 0.00001 -0.00010 -0.00009 0.99891 D38 -1.01184 0.00000 0.00002 -0.00020 -0.00018 -1.01202 D39 1.08088 0.00000 -0.00002 -0.00021 -0.00023 1.08065 D40 -3.11210 0.00000 0.00004 -0.00018 -0.00014 -3.11224 D41 1.04300 0.00000 0.00001 -0.00018 -0.00017 1.04283 D42 3.13573 0.00000 -0.00003 -0.00020 -0.00023 3.13550 D43 -1.05725 0.00000 0.00002 -0.00016 -0.00014 -1.05739 D44 -3.05247 0.00000 -0.00049 0.00007 -0.00042 -3.05289 D45 -0.97815 0.00000 -0.00058 0.00011 -0.00046 -0.97861 D46 1.12433 0.00001 -0.00053 0.00009 -0.00044 1.12389 D47 1.05295 0.00000 -0.00062 0.00008 -0.00054 1.05241 D48 3.12728 0.00000 -0.00071 0.00012 -0.00059 3.12669 D49 -1.05343 0.00000 -0.00066 0.00010 -0.00056 -1.05399 D50 -1.02208 0.00000 -0.00065 0.00013 -0.00052 -1.02260 D51 1.05225 0.00000 -0.00074 0.00017 -0.00056 1.05168 D52 -3.12846 0.00000 -0.00068 0.00015 -0.00054 -3.12900 D53 1.13621 -0.00001 -0.00257 -0.00020 -0.00277 1.13344 D54 -2.01146 -0.00001 -0.00275 -0.00021 -0.00297 -2.01442 D55 -3.03532 0.00000 -0.00246 -0.00015 -0.00261 -3.03793 D56 0.10020 0.00000 -0.00264 -0.00016 -0.00280 0.09740 D57 -0.94593 0.00000 -0.00242 -0.00017 -0.00259 -0.94852 D58 2.18959 0.00000 -0.00260 -0.00018 -0.00279 2.18680 D59 3.13721 0.00000 -0.00022 0.00000 -0.00022 3.13698 D60 -0.00120 0.00000 -0.00022 -0.00001 -0.00023 -0.00143 D61 0.00139 0.00000 -0.00004 0.00001 -0.00004 0.00135 D62 -3.13703 0.00000 -0.00004 0.00000 -0.00004 -3.13707 D63 -3.13550 0.00000 0.00023 0.00000 0.00022 -3.13527 D64 0.00414 0.00000 0.00024 0.00000 0.00024 0.00438 D65 0.00021 0.00000 0.00005 -0.00001 0.00004 0.00024 D66 3.13984 0.00000 0.00006 -0.00001 0.00005 3.13989 D67 -0.00209 0.00000 0.00000 0.00001 0.00002 -0.00208 D68 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14131 D69 3.13636 0.00000 0.00000 0.00002 0.00002 3.13638 D70 -0.00286 0.00000 0.00000 0.00001 0.00001 -0.00285 D71 0.00117 0.00000 0.00004 -0.00003 0.00001 0.00118 D72 -3.13967 0.00000 0.00001 -0.00001 0.00000 -3.13967 D73 3.14039 0.00000 0.00004 -0.00002 0.00002 3.14041 D74 -0.00045 0.00000 0.00001 0.00000 0.00001 -0.00044 D75 0.00039 0.00000 -0.00003 0.00002 -0.00001 0.00038 D76 -3.14077 0.00000 -0.00004 0.00002 -0.00002 -3.14079 D77 3.14123 0.00000 -0.00001 0.00000 -0.00001 3.14123 D78 0.00007 0.00000 -0.00002 0.00000 -0.00001 0.00006 D79 -0.00109 0.00000 -0.00001 0.00000 -0.00001 -0.00110 D80 -3.14074 0.00000 -0.00002 0.00000 -0.00003 -3.14077 D81 3.14008 0.00000 0.00000 0.00000 0.00000 3.14007 D82 0.00042 0.00000 -0.00002 0.00000 -0.00002 0.00040 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009378 0.001800 NO RMS Displacement 0.001835 0.001200 NO Predicted change in Energy=-6.258116D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565949 0.517948 0.565002 2 6 0 0.607042 -0.073356 0.812175 3 6 0 1.563067 0.125233 1.969519 4 1 0 2.519114 0.464404 1.531686 5 6 0 1.848034 -1.240239 2.643256 6 1 0 2.173196 -1.983234 1.902797 7 1 0 2.633841 -1.160799 3.402025 8 1 0 0.947460 -1.637715 3.126090 9 14 0 1.158151 1.478481 3.271813 10 6 0 -0.398647 1.055818 4.265959 11 1 0 -0.595882 1.812762 5.034443 12 1 0 -1.280461 1.003566 3.618330 13 1 0 -0.309187 0.086364 4.769908 14 6 0 0.983146 3.183776 2.458952 15 1 0 0.842227 3.956530 3.224119 16 1 0 1.885117 3.445658 1.892825 17 1 0 0.136902 3.236135 1.766417 18 6 0 2.645340 1.564696 4.448954 19 6 0 3.904708 1.985696 3.978766 20 6 0 5.012637 2.063447 4.823095 21 6 0 4.887491 1.721516 6.171319 22 6 0 3.651428 1.302228 6.663795 23 6 0 2.548077 1.225713 5.810411 24 1 0 1.595095 0.896832 6.218094 25 1 0 3.545038 1.034850 7.712356 26 1 0 5.748028 1.782505 6.832775 27 1 0 5.972123 2.392295 4.431260 28 1 0 4.028021 2.262673 2.932855 29 6 0 -1.433056 0.227712 -0.628380 30 1 0 -2.426925 -0.128689 -0.324434 31 1 0 -1.596237 1.130014 -1.233719 32 1 0 -0.983757 -0.534653 -1.274090 33 1 0 -0.955455 1.266337 1.254299 34 1 0 0.944149 -0.823872 0.088740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336654 0.000000 3 C 2.580620 1.514221 0.000000 4 H 3.233413 2.112558 1.104880 0.000000 5 C 3.638361 2.500906 1.549077 2.142835 0.000000 6 H 3.943161 2.699987 2.195982 2.499662 1.098203 7 H 4.594077 3.463779 2.202841 2.480446 1.095232 8 H 3.673753 2.813771 2.196500 3.071013 1.096425 9 Si 3.349922 2.960024 1.921252 2.430765 2.874450 10 C 3.743578 3.770288 3.160371 4.042196 3.598975 11 H 4.653315 4.778286 4.111274 4.877558 4.583810 12 H 3.173195 3.549216 3.402308 4.368243 3.971513 13 H 4.234788 4.065543 3.368831 4.316049 3.306982 14 C 3.618478 3.669092 3.151276 3.257914 4.511530 15 H 4.569213 4.702421 4.095421 4.227437 5.324984 16 H 4.042564 3.896760 3.336888 3.069242 4.745750 17 H 3.053840 3.476254 3.428251 3.662311 4.871831 18 C 5.147149 4.479290 3.064469 3.120421 3.429854 19 C 5.813334 5.014140 3.603011 3.197250 4.052179 20 C 7.186136 6.329509 4.878433 4.428089 5.067618 21 C 7.913241 7.089728 5.590621 5.358707 5.518834 22 C 7.456316 6.738099 5.270939 5.321901 5.087347 23 C 6.141043 5.517025 4.115064 4.346023 4.074537 24 H 6.063919 5.580455 4.318192 4.796167 4.172591 25 H 8.261481 7.581058 6.142947 6.291153 5.809615 26 H 8.986122 8.131518 6.626591 6.345457 6.472944 27 H 7.823524 6.925411 5.535298 4.903832 5.779306 28 H 5.454847 4.653752 3.401862 2.733834 4.136012 29 C 1.503420 2.515519 3.966904 4.510161 4.860455 30 H 2.161589 3.240354 4.609417 5.316036 5.321466 31 H 2.161369 3.238552 4.609936 5.002660 5.701932 32 H 2.159812 2.663820 4.176452 4.597890 4.884925 33 H 1.089464 2.105148 2.855978 3.576684 4.008949 34 H 2.075501 1.095570 2.195720 2.494446 2.741517 6 7 8 9 10 6 H 0.000000 7 H 1.770953 0.000000 8 H 1.765858 1.774110 0.000000 9 Si 3.858496 3.026618 3.126709 0.000000 10 C 4.629767 3.854316 3.219694 1.894885 0.000000 11 H 5.646643 4.683798 4.234325 2.509031 1.096555 12 H 4.877681 4.478060 3.490315 2.508475 1.095331 13 H 4.320391 3.476770 2.693278 2.517014 1.096271 14 C 5.331371 4.742311 4.867558 1.897208 3.114936 15 H 6.228817 5.424812 5.596093 2.498561 3.322548 16 H 5.436538 4.904866 5.314209 2.509955 4.069235 17 H 5.604186 5.314409 5.124463 2.529528 3.359806 18 C 4.392452 2.919677 3.858523 1.898637 3.091649 19 C 4.802102 3.442117 4.754101 2.881080 4.412030 20 C 5.741619 4.251338 5.753615 4.195918 5.532424 21 C 6.269996 4.588646 6.006804 4.730135 5.658339 22 C 5.970471 4.212022 5.335734 4.213435 4.713114 23 C 5.070238 3.391625 4.238723 2.905213 3.331272 24 H 5.220226 3.639104 4.050166 3.034766 2.794837 25 H 6.688927 4.922409 5.909640 5.060875 5.237436 26 H 7.159950 5.489193 6.962964 5.817202 6.700614 27 H 6.322201 4.982764 6.572038 5.035246 6.511544 28 H 4.746484 3.726126 4.973954 2.994328 4.777975 29 C 4.929522 5.891669 4.821070 4.846677 5.070534 30 H 5.437003 6.368916 5.056654 5.326233 5.156421 31 H 5.808499 6.680681 5.756618 5.292249 5.629048 32 H 4.707160 5.945176 4.930307 5.413475 5.793452 33 H 4.557270 4.835986 3.944389 2.929625 3.069927 34 H 2.479007 3.734492 3.144494 3.934283 4.773415 11 12 13 14 15 11 H 0.000000 12 H 1.768848 0.000000 13 H 1.769922 1.763736 0.000000 14 C 3.317554 3.349834 4.074875 0.000000 15 H 3.152962 3.658033 4.323587 1.096580 0.000000 16 H 4.323363 4.354546 4.937351 1.096647 1.766622 17 H 3.639087 3.228446 4.375044 1.094749 1.772385 18 C 3.303006 4.051755 3.319293 3.056864 3.236095 19 C 4.625977 5.289657 4.689379 3.504391 3.719202 20 C 5.618095 6.494451 5.677455 4.804280 4.851063 21 C 5.600731 6.713929 5.625224 5.582453 5.481372 22 C 4.577671 5.804101 4.555393 5.323594 5.173809 23 C 3.291083 4.417270 3.247263 4.185128 4.129914 24 H 2.653363 3.878014 2.525944 4.442492 4.346544 25 H 4.992352 6.328307 4.940918 6.227313 5.998806 26 H 6.593944 7.767822 6.619831 6.618005 6.466503 27 H 6.621056 7.428957 6.699766 5.422761 5.497259 28 H 5.098977 5.498655 5.188685 3.216252 3.619844 29 C 5.939765 4.319696 5.515847 4.909986 5.824323 30 H 5.986612 4.259316 5.521176 5.508924 6.322072 31 H 6.384099 4.863958 6.228101 4.950452 5.814432 32 H 6.742284 5.137112 6.113151 5.624146 6.613533 33 H 3.836322 2.400692 3.764241 2.980929 3.788006 34 H 5.812359 4.554825 4.930792 4.656251 5.717800 16 17 18 19 20 16 H 0.000000 17 H 1.765258 0.000000 18 C 3.263396 4.035093 0.000000 19 C 3.249828 4.544716 1.408661 0.000000 20 C 4.503151 5.872927 2.448026 1.395150 0.000000 21 C 5.503855 6.653219 2.831674 2.417218 1.396527 22 C 5.520534 6.330576 2.446758 2.782204 2.412576 23 C 4.551390 5.119516 1.406390 2.402695 2.783999 24 H 5.028775 5.236037 2.163079 3.396251 3.871254 25 H 6.514159 7.198280 3.426366 3.869517 3.399954 26 H 6.487778 7.698425 3.918764 3.403598 2.158365 27 H 4.925124 6.470183 3.428225 2.155059 1.087331 28 H 2.659540 4.177201 2.167380 1.088968 2.140600 29 C 5.265161 4.153363 6.648320 7.266913 8.639182 30 H 6.023778 4.718782 7.168030 7.942149 9.308577 31 H 5.220854 4.054668 7.104414 7.626440 9.012964 32 H 5.839748 4.971860 7.094423 7.605376 8.937703 33 H 3.636758 2.309895 4.822921 5.617952 6.999273 34 H 4.729591 4.466532 5.254595 5.638341 6.877741 21 22 23 24 25 21 C 0.000000 22 C 1.395058 0.000000 23 C 2.418457 1.396962 0.000000 24 H 3.394431 2.142778 1.087447 0.000000 25 H 2.156035 1.087332 2.155865 2.460517 0.000000 26 H 1.087091 2.157533 3.405133 4.290582 2.487130 27 H 2.157354 3.399718 3.871313 4.958584 4.301045 28 H 3.393993 3.870942 3.397918 4.310155 4.958271 29 C 9.403014 8.954461 7.635669 7.516091 9.746833 30 H 9.955840 9.371726 8.013824 7.748097 10.080087 31 H 9.860182 9.483584 8.173387 8.109777 10.318625 32 H 9.746587 9.373851 8.109432 8.051859 10.184769 33 H 7.650117 7.105442 5.747568 5.592951 7.874930 34 H 7.682884 7.421658 6.285769 6.399494 8.266740 26 27 28 29 30 26 H 0.000000 27 H 2.487837 0.000000 28 H 4.289331 2.457958 0.000000 29 C 10.471589 9.226162 6.829847 0.000000 30 H 11.032142 9.975771 7.615436 1.098718 0.000000 31 H 10.928508 9.537580 7.090524 1.098732 1.761015 32 H 10.789226 9.460566 7.116272 1.095450 1.774651 33 H 8.736275 7.704039 5.352127 2.202572 2.569770 34 H 8.680579 7.381174 5.208264 2.696515 3.466718 31 32 33 34 31 H 0.000000 32 H 1.774225 0.000000 33 H 2.572823 3.104370 0.000000 34 H 3.467006 2.378608 3.055487 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2775095 0.3040069 0.2985127 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0982053401 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000039 -0.000057 0.000036 Rot= 1.000000 0.000014 0.000012 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938126792 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397515 -0.000605386 0.000433177 2 6 0.000666827 0.000789177 -0.000689047 3 6 -0.000512012 0.000600831 0.000314242 4 1 0.000248186 -0.000773416 -0.000068426 5 6 -0.000002347 -0.000000733 0.000003821 6 1 0.000002129 0.000002873 -0.000005476 7 1 0.000003215 0.000000893 -0.000004016 8 1 0.000002482 -0.000001072 -0.000004146 9 14 -0.000001916 0.000000107 0.000004861 10 6 -0.000001435 -0.000006880 0.000000542 11 1 -0.000000260 -0.000002575 -0.000000301 12 1 0.000002528 -0.000001824 -0.000001773 13 1 -0.000000452 -0.000003292 -0.000001809 14 6 0.000002183 0.000004277 0.000000753 15 1 -0.000002319 -0.000002825 0.000005272 16 1 -0.000001504 0.000001767 0.000003369 17 1 -0.000002150 0.000001501 0.000003956 18 6 -0.000004044 -0.000001967 0.000005447 19 6 -0.000000148 -0.000004236 0.000002264 20 6 -0.000001548 -0.000000681 -0.000002586 21 6 -0.000002076 -0.000004232 0.000005961 22 6 -0.000000483 -0.000003283 0.000001976 23 6 -0.000002576 -0.000004652 -0.000000774 24 1 0.000002703 -0.000002655 0.000001433 25 1 -0.000001626 -0.000006387 0.000000850 26 1 -0.000001997 -0.000003903 0.000002411 27 1 -0.000001900 0.000000771 0.000002520 28 1 -0.000001842 -0.000000211 0.000000873 29 6 0.000001915 0.000003074 -0.000003892 30 1 0.000001189 0.000003668 -0.000002798 31 1 0.000000243 0.000005828 -0.000000681 32 1 0.000002128 0.000006186 -0.000002168 33 1 0.000001656 0.000002677 -0.000002243 34 1 0.000002763 0.000006578 -0.000003596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789177 RMS 0.000188949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638039 RMS 0.000077093 Search for a local minimum. Step number 11 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.60D-08 DEPred=-6.26D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.10D-03 DXMaxT set to 7.01D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00001 0.00089 0.00137 0.00255 0.00284 Eigenvalues --- 0.00683 0.01083 0.01220 0.01998 0.02029 Eigenvalues --- 0.02083 0.02134 0.02159 0.02423 0.02510 Eigenvalues --- 0.02639 0.02674 0.02742 0.02879 0.03160 Eigenvalues --- 0.03299 0.03562 0.04012 0.04242 0.04523 Eigenvalues --- 0.04932 0.05273 0.05281 0.05326 0.05615 Eigenvalues --- 0.07022 0.07127 0.08886 0.09270 0.11555 Eigenvalues --- 0.12062 0.12349 0.12413 0.12944 0.13302 Eigenvalues --- 0.13314 0.14006 0.14385 0.14739 0.14843 Eigenvalues --- 0.15205 0.15575 0.15690 0.15737 0.15997 Eigenvalues --- 0.16032 0.16149 0.16626 0.16778 0.17157 Eigenvalues --- 0.17492 0.18778 0.19041 0.19356 0.19683 Eigenvalues --- 0.21846 0.22052 0.22240 0.23411 0.26254 Eigenvalues --- 0.29359 0.31972 0.32888 0.33515 0.33725 Eigenvalues --- 0.33772 0.33881 0.33923 0.33952 0.33995 Eigenvalues --- 0.34086 0.34197 0.34330 0.34417 0.34623 Eigenvalues --- 0.34701 0.35085 0.35135 0.35139 0.35187 Eigenvalues --- 0.35255 0.35733 0.36087 0.40756 0.41471 Eigenvalues --- 0.43354 0.45830 0.46427 0.53072 0.60182 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is 1.02D-05 Eigenvector: D54 D56 D58 D53 D55 1 0.41920 0.41280 0.41189 0.38580 0.37940 D57 D37 D40 D35 D43 1 0.37849 -0.05139 -0.05018 -0.05013 -0.04939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.61979964D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21113 0.05073 -0.27979 0.01794 Iteration 1 RMS(Cart)= 0.00374420 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52591 0.00000 0.00000 0.00000 0.00000 2.52591 R2 2.84105 0.00000 -0.00001 0.00000 -0.00001 2.84104 R3 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R4 2.86146 0.00000 -0.00001 0.00000 0.00000 2.86146 R5 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R6 2.08792 0.00000 0.00001 0.00000 0.00001 2.08793 R7 2.92733 0.00000 0.00000 0.00000 -0.00001 2.92733 R8 3.63064 0.00000 -0.00002 0.00000 -0.00001 3.63063 R9 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 R10 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R11 2.07194 0.00000 0.00000 0.00000 -0.00001 2.07194 R12 3.58081 0.00000 0.00000 0.00000 0.00000 3.58082 R13 3.58520 0.00000 0.00001 0.00000 0.00001 3.58521 R14 3.58790 0.00000 0.00001 0.00000 0.00001 3.58791 R15 2.07219 0.00000 0.00000 0.00000 0.00000 2.07219 R16 2.06988 0.00000 0.00000 0.00000 0.00000 2.06987 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07224 0.00000 0.00000 0.00000 0.00000 2.07224 R19 2.07236 0.00000 0.00001 0.00000 0.00001 2.07237 R20 2.06878 0.00000 0.00000 0.00000 0.00001 2.06878 R21 2.66198 0.00000 0.00001 0.00000 0.00001 2.66199 R22 2.65769 0.00000 -0.00002 0.00000 -0.00002 2.65768 R23 2.63645 0.00000 -0.00001 0.00000 -0.00001 2.63645 R24 2.05785 0.00000 0.00001 0.00000 0.00001 2.05786 R25 2.63905 0.00000 0.00002 0.00000 0.00001 2.63907 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63628 0.00000 -0.00001 0.00000 -0.00001 2.63627 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63988 0.00000 0.00001 0.00000 0.00001 2.63989 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05498 0.00000 0.00000 0.00000 -0.00001 2.05497 R32 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R33 2.07630 0.00000 0.00000 0.00000 0.00000 2.07630 R34 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 A1 2.17429 0.00000 0.00001 0.00000 0.00001 2.17430 A2 2.09512 0.00000 -0.00002 0.00000 -0.00002 2.09510 A3 2.01377 0.00000 0.00001 0.00000 0.00001 2.01378 A4 2.26189 0.00000 -0.00003 0.00001 -0.00002 2.26187 A5 2.03864 0.00000 0.00002 -0.00001 0.00001 2.03865 A6 1.98261 0.00000 0.00001 -0.00001 0.00001 1.98262 A7 1.85845 0.00000 -0.00006 -0.00001 -0.00007 1.85837 A8 1.91024 -0.00007 -0.00001 0.00002 0.00001 1.91025 A9 2.06848 0.00007 -0.00001 -0.00001 -0.00002 2.06846 A10 1.85851 -0.00023 -0.00002 0.00000 -0.00002 1.85849 A11 1.80776 0.00021 0.00007 0.00001 0.00007 1.80783 A12 1.94425 0.00000 0.00004 -0.00001 0.00003 1.94428 A13 1.93648 0.00000 0.00000 0.00001 0.00001 1.93648 A14 1.94912 0.00000 -0.00001 -0.00001 -0.00002 1.94911 A15 1.93905 0.00000 -0.00001 0.00001 0.00000 1.93904 A16 1.87942 0.00000 0.00000 0.00000 -0.00001 1.87942 A17 1.87009 0.00000 0.00001 0.00000 0.00001 1.87010 A18 1.88654 0.00000 0.00001 0.00000 0.00001 1.88656 A19 1.95160 0.00000 0.00006 0.00001 0.00006 1.95167 A20 1.94135 0.00000 -0.00002 -0.00002 -0.00004 1.94130 A21 1.86205 0.00000 -0.00004 0.00001 -0.00003 1.86202 A22 1.92782 0.00000 0.00003 0.00000 0.00004 1.92786 A23 1.90539 0.00000 0.00002 -0.00001 0.00001 1.90540 A24 1.87242 0.00000 -0.00005 0.00001 -0.00003 1.87239 A25 1.94066 0.00000 0.00006 0.00000 0.00005 1.94071 A26 1.94106 0.00000 0.00002 0.00001 0.00003 1.94109 A27 1.95130 0.00000 -0.00007 0.00000 -0.00007 1.95123 A28 1.87810 0.00000 -0.00007 0.00000 -0.00007 1.87804 A29 1.87859 0.00000 0.00000 0.00000 0.00001 1.87859 A30 1.87058 0.00000 0.00006 0.00000 0.00005 1.87063 A31 1.92442 0.00000 -0.00002 0.00001 -0.00001 1.92441 A32 1.93902 0.00000 -0.00015 0.00000 -0.00016 1.93886 A33 1.96636 0.00000 0.00011 0.00000 0.00011 1.96648 A34 1.87300 0.00000 -0.00004 0.00001 -0.00003 1.87297 A35 1.88428 0.00000 0.00002 -0.00001 0.00002 1.88429 A36 1.87317 0.00000 0.00007 -0.00001 0.00006 1.87324 A37 2.10239 -0.00001 -0.00002 0.00000 -0.00002 2.10237 A38 2.13539 0.00001 0.00000 0.00000 0.00001 2.13539 A39 2.04540 0.00000 0.00001 -0.00001 0.00000 2.04540 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09190 0.00000 -0.00002 0.00000 -0.00001 2.09189 A42 2.06822 0.00000 0.00001 -0.00001 0.00001 2.06822 A43 2.09376 0.00000 -0.00001 0.00000 -0.00001 2.09375 A44 2.09385 0.00000 0.00001 -0.00001 0.00001 2.09385 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A47 2.09757 0.00000 -0.00001 0.00000 0.00000 2.09756 A48 2.09837 0.00000 0.00001 0.00000 0.00001 2.09838 A49 2.09511 0.00000 0.00001 0.00000 0.00001 2.09511 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09250 0.00000 0.00000 0.00000 -0.00001 2.09249 A52 2.12180 0.00000 -0.00001 0.00000 -0.00001 2.12180 A53 2.09027 0.00000 0.00001 0.00000 0.00001 2.09028 A54 2.07111 0.00000 0.00000 -0.00001 -0.00001 2.07111 A55 1.94416 0.00000 0.00000 0.00000 0.00000 1.94416 A56 1.94384 0.00000 0.00001 0.00000 0.00001 1.94385 A57 1.94517 0.00000 0.00001 0.00000 0.00000 1.94517 A58 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A59 1.88423 0.00000 -0.00001 0.00000 -0.00001 1.88422 A60 1.88355 0.00000 0.00000 0.00000 0.00000 1.88355 D1 -3.13705 0.00016 0.00006 0.00000 0.00006 -3.13699 D2 -0.00647 -0.00016 0.00000 -0.00001 0.00000 -0.00647 D3 0.00220 0.00017 0.00004 0.00001 0.00005 0.00225 D4 3.13278 -0.00016 -0.00001 0.00000 0.00000 3.13277 D5 2.10776 0.00000 -0.00004 -0.00001 -0.00005 2.10771 D6 -2.10240 0.00000 -0.00004 -0.00001 -0.00005 -2.10245 D7 0.00214 0.00000 -0.00003 -0.00001 -0.00004 0.00209 D8 -1.03158 0.00000 -0.00003 -0.00002 -0.00005 -1.03162 D9 1.04144 0.00000 -0.00003 -0.00002 -0.00004 1.04140 D10 -3.13720 0.00000 -0.00002 -0.00002 -0.00004 -3.13724 D11 -2.09440 -0.00064 0.00000 0.00000 0.00000 -2.09440 D12 2.18642 -0.00034 0.00006 0.00000 0.00006 2.18648 D13 -0.06873 -0.00033 0.00003 -0.00001 0.00002 -0.06870 D14 1.05792 -0.00032 0.00005 0.00000 0.00005 1.05798 D15 -0.94444 -0.00002 0.00011 0.00000 0.00011 -0.94433 D16 3.08359 -0.00001 0.00008 0.00000 0.00008 3.08367 D17 0.91613 -0.00006 -0.00014 0.00001 -0.00013 0.91600 D18 3.01306 -0.00006 -0.00014 0.00000 -0.00014 3.01292 D19 -1.16236 -0.00006 -0.00014 0.00000 -0.00014 -1.16250 D20 -1.08620 0.00009 -0.00005 0.00001 -0.00004 -1.08624 D21 1.01074 0.00009 -0.00006 0.00001 -0.00005 1.01069 D22 3.11851 0.00009 -0.00005 0.00001 -0.00005 3.11846 D23 -3.04560 -0.00003 -0.00013 0.00001 -0.00012 -3.04572 D24 -0.94866 -0.00003 -0.00014 0.00000 -0.00014 -0.94880 D25 1.15911 -0.00003 -0.00014 0.00000 -0.00014 1.15897 D26 1.16181 -0.00008 -0.00007 -0.00001 -0.00009 1.16172 D27 -1.00265 -0.00008 -0.00014 -0.00001 -0.00015 -1.00280 D28 -3.03930 -0.00008 -0.00005 -0.00002 -0.00007 -3.03936 D29 -3.06880 0.00011 -0.00011 -0.00003 -0.00014 -3.06894 D30 1.04992 0.00011 -0.00018 -0.00002 -0.00020 1.04973 D31 -0.98672 0.00011 -0.00009 -0.00003 -0.00012 -0.98684 D32 -1.07757 -0.00004 -0.00008 -0.00003 -0.00011 -1.07767 D33 3.04116 -0.00004 -0.00015 -0.00002 -0.00017 3.04099 D34 1.00451 -0.00004 -0.00006 -0.00003 -0.00009 1.00442 D35 3.09913 0.00000 0.00074 0.00026 0.00100 3.10013 D36 -1.09138 0.00000 0.00070 0.00026 0.00096 -1.09041 D37 0.99891 0.00000 0.00074 0.00026 0.00100 0.99992 D38 -1.01202 0.00000 0.00077 0.00024 0.00101 -1.01101 D39 1.08065 0.00000 0.00074 0.00024 0.00098 1.08163 D40 -3.11224 0.00000 0.00078 0.00024 0.00102 -3.11122 D41 1.04283 0.00000 0.00075 0.00025 0.00100 1.04382 D42 3.13550 0.00000 0.00071 0.00025 0.00096 3.13646 D43 -1.05739 0.00000 0.00075 0.00025 0.00100 -1.05639 D44 -3.05289 0.00000 -0.00055 0.00005 -0.00050 -3.05339 D45 -0.97861 0.00000 -0.00070 0.00006 -0.00065 -0.97926 D46 1.12389 0.00000 -0.00064 0.00005 -0.00059 1.12330 D47 1.05241 0.00000 -0.00063 0.00005 -0.00058 1.05183 D48 3.12669 0.00000 -0.00078 0.00006 -0.00072 3.12596 D49 -1.05399 0.00000 -0.00072 0.00005 -0.00067 -1.05467 D50 -1.02260 0.00000 -0.00064 0.00005 -0.00059 -1.02318 D51 1.05168 0.00000 -0.00079 0.00006 -0.00073 1.05095 D52 -3.12900 0.00000 -0.00073 0.00005 -0.00068 -3.12968 D53 1.13344 -0.00001 -0.00560 -0.00008 -0.00568 1.12776 D54 -2.01442 -0.00001 -0.00610 -0.00006 -0.00616 -2.02059 D55 -3.03793 0.00000 -0.00555 -0.00007 -0.00562 -3.04354 D56 0.09740 0.00000 -0.00605 -0.00005 -0.00610 0.09129 D57 -0.94852 0.00000 -0.00553 -0.00006 -0.00559 -0.95411 D58 2.18680 0.00000 -0.00603 -0.00004 -0.00607 2.18073 D59 3.13698 0.00000 -0.00056 0.00002 -0.00054 3.13645 D60 -0.00143 0.00000 -0.00067 0.00002 -0.00065 -0.00208 D61 0.00135 0.00000 -0.00008 0.00000 -0.00007 0.00127 D62 -3.13707 0.00000 -0.00019 0.00001 -0.00019 -3.13725 D63 -3.13527 0.00000 0.00058 -0.00002 0.00056 -3.13471 D64 0.00438 0.00000 0.00062 -0.00002 0.00060 0.00498 D65 0.00024 0.00000 0.00009 0.00000 0.00009 0.00033 D66 3.13989 0.00000 0.00013 0.00000 0.00013 3.14002 D67 -0.00208 0.00000 0.00001 0.00000 0.00001 -0.00207 D68 -3.14131 0.00000 -0.00003 0.00000 -0.00003 -3.14134 D69 3.13638 0.00000 0.00012 0.00000 0.00012 3.13650 D70 -0.00285 0.00000 0.00008 0.00000 0.00008 -0.00277 D71 0.00118 0.00000 0.00005 -0.00001 0.00005 0.00122 D72 -3.13967 0.00000 -0.00001 0.00000 -0.00001 -3.13968 D73 3.14041 0.00000 0.00009 -0.00001 0.00008 3.14049 D74 -0.00044 0.00000 0.00003 -0.00001 0.00003 -0.00041 D75 0.00038 0.00000 -0.00004 0.00001 -0.00003 0.00035 D76 -3.14079 0.00000 -0.00009 0.00000 -0.00009 -3.14088 D77 3.14123 0.00000 0.00002 0.00001 0.00002 3.14125 D78 0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00002 D79 -0.00110 0.00000 -0.00003 -0.00001 -0.00004 -0.00114 D80 -3.14077 0.00000 -0.00008 0.00000 -0.00008 -3.14085 D81 3.14007 0.00000 0.00002 0.00000 0.00002 3.14009 D82 0.00040 0.00000 -0.00003 0.00000 -0.00002 0.00038 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.019626 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy=-1.381400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566024 0.518399 0.564982 2 6 0 0.607466 -0.072233 0.811401 3 6 0 1.563562 0.126094 1.968728 4 1 0 2.519236 0.466368 1.530927 5 6 0 1.849776 -1.239741 2.641191 6 1 0 2.175266 -1.981854 1.899993 7 1 0 2.635772 -1.160347 3.399766 8 1 0 0.949660 -1.638306 3.123973 9 14 0 1.157813 1.477894 3.272256 10 6 0 -0.398542 1.053316 4.266284 11 1 0 -0.596795 1.809972 5.034791 12 1 0 -1.280268 1.000035 3.618621 13 1 0 -0.307866 0.083953 4.770190 14 6 0 0.981576 3.183759 2.460854 15 1 0 0.839668 3.955695 3.226666 16 1 0 1.883657 3.446876 1.895466 17 1 0 0.135628 3.236065 1.767948 18 6 0 2.645131 1.564146 4.449237 19 6 0 3.905706 1.979961 3.977661 20 6 0 5.013636 2.058235 4.821936 21 6 0 4.887280 1.722069 6.171503 22 6 0 3.650029 1.307936 6.665343 23 6 0 2.546681 1.230833 5.811999 24 1 0 1.592785 0.905966 6.220752 25 1 0 3.542713 1.044988 7.714929 26 1 0 5.747820 1.783478 6.832916 27 1 0 5.974074 2.382972 4.429008 28 1 0 4.029999 2.252287 2.930640 29 6 0 -1.433199 0.228504 -0.628427 30 1 0 -2.426715 -0.128929 -0.324535 31 1 0 -1.597237 1.131187 -1.232966 32 1 0 -0.983476 -0.532967 -1.274896 33 1 0 -0.955911 1.265929 1.254993 34 1 0 0.944972 -0.821909 0.087282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336655 0.000000 3 C 2.580609 1.514219 0.000000 4 H 3.233355 2.112504 1.104884 0.000000 5 C 3.638377 2.500908 1.549074 2.142819 0.000000 6 H 3.943119 2.699941 2.195986 2.499664 1.098203 7 H 4.594093 3.463763 2.202825 2.480392 1.095231 8 H 3.673841 2.813836 2.196492 3.070997 1.096422 9 Si 3.349862 2.959998 1.921245 2.430820 2.874473 10 C 3.743504 3.770296 3.160436 4.042291 3.599162 11 H 4.652773 4.778071 4.111366 4.877703 4.584297 12 H 3.172826 3.548772 3.401954 4.368008 3.971037 13 H 4.235465 4.066232 3.369304 4.316431 3.307600 14 C 3.618499 3.669079 3.151224 3.257818 4.511501 15 H 4.568975 4.702301 4.095397 4.227515 5.325003 16 H 4.043155 3.897178 3.336978 3.069248 4.745697 17 H 3.053711 3.475982 3.428006 3.661828 4.871724 18 C 5.147090 4.479249 3.064426 3.120497 3.429781 19 C 5.811963 5.011496 3.599760 3.193708 4.047157 20 C 7.185079 6.327529 4.876164 4.425699 5.063823 21 C 7.913307 7.089924 5.590845 5.359045 5.519226 22 C 7.457404 6.740230 5.273356 5.324392 5.091696 23 C 6.142286 5.519467 4.117973 4.348877 4.079636 24 H 6.066168 5.584694 4.323050 4.800626 4.181310 25 H 8.263217 7.584363 6.146562 6.294775 5.816256 26 H 8.986214 8.131761 6.626858 6.345834 6.473419 27 H 7.821778 6.922110 5.531645 4.899812 5.773229 28 H 5.452168 4.648473 3.395480 2.726006 4.126913 29 C 1.503415 2.515524 3.966898 4.510115 4.860460 30 H 2.161584 3.240342 4.609382 5.315971 5.321448 31 H 2.161372 3.238576 4.609958 5.002644 5.701955 32 H 2.159812 2.663833 4.176465 4.597859 4.884934 33 H 1.089463 2.105137 2.855939 3.576603 4.008966 34 H 2.075508 1.095569 2.195723 2.494408 2.741478 6 7 8 9 10 6 H 0.000000 7 H 1.770949 0.000000 8 H 1.765861 1.774115 0.000000 9 Si 3.858519 3.026704 3.126662 0.000000 10 C 4.629911 3.854636 3.219836 1.894887 0.000000 11 H 5.647055 4.684612 4.234780 2.509074 1.096556 12 H 4.877095 4.477781 3.489712 2.508497 1.095330 13 H 4.321057 3.477262 2.693989 2.516961 1.096270 14 C 5.331325 4.742276 4.867551 1.897211 3.114978 15 H 6.228834 5.424928 5.596024 2.498559 3.322315 16 H 5.436559 4.904601 5.314194 2.509840 4.069194 17 H 5.603948 5.314319 5.124543 2.529619 3.360270 18 C 4.392440 2.919647 3.858321 1.898641 3.091660 19 C 4.796572 3.436310 4.749615 2.881073 4.412315 20 C 5.737283 4.246890 5.750078 4.195912 5.532656 21 C 6.270555 4.589132 6.007030 4.730135 5.658357 22 C 5.975467 4.217242 5.339816 4.213438 4.712880 23 C 5.075736 3.397726 4.243573 2.905216 3.330928 24 H 5.229507 3.649031 4.059183 3.034786 2.794108 25 H 6.696653 4.930180 5.916153 5.060879 5.237052 26 H 7.160628 5.489759 6.963275 5.817202 6.700634 27 H 6.314948 4.975812 6.566470 5.035237 6.511889 28 H 4.736055 3.716184 4.966144 2.994302 4.778436 29 C 4.929464 5.891670 4.821151 4.846612 5.070407 30 H 5.436918 6.368910 5.056711 5.326126 5.156239 31 H 5.808463 6.680697 5.756709 5.292215 5.628915 32 H 4.707106 5.945169 4.930400 5.413435 5.793369 33 H 4.557235 4.836017 3.944473 2.929524 3.069811 34 H 2.478914 3.734420 3.144522 3.934267 4.773422 11 12 13 14 15 11 H 0.000000 12 H 1.768805 0.000000 13 H 1.769925 1.763769 0.000000 14 C 3.317182 3.350375 4.074861 0.000000 15 H 3.152280 3.658372 4.323157 1.096582 0.000000 16 H 4.322899 4.355079 4.937212 1.096652 1.766608 17 H 3.639017 3.229486 4.375609 1.094752 1.772399 18 C 3.303542 4.051778 3.318761 3.056834 3.236339 19 C 4.628059 5.289942 4.687978 3.507189 3.723991 20 C 5.619954 6.494689 5.676166 4.806144 4.854611 21 C 5.601332 6.713955 5.624646 5.582112 5.481269 22 C 4.576708 5.803891 4.555730 5.321379 5.170421 23 C 3.289513 4.416980 3.247944 4.182540 4.125859 24 H 2.649149 3.877418 2.528302 4.438327 4.339652 25 H 4.990378 6.327946 4.941866 6.224072 5.993595 26 H 6.594550 7.767850 6.619256 6.617612 6.466337 27 H 6.623566 7.429315 6.698109 5.425858 5.502837 28 H 5.101992 5.499126 5.186781 3.221991 3.628697 29 C 5.939078 4.319266 5.516551 4.910023 5.824055 30 H 5.985843 4.258799 5.521871 5.508969 6.321743 31 H 6.383292 4.863699 6.228729 4.950519 5.814179 32 H 6.741738 5.136603 6.113927 5.624172 6.613320 33 H 3.835599 2.400550 3.764789 2.980944 3.787670 34 H 5.812201 4.554286 4.931513 4.656239 5.717720 16 17 18 19 20 16 H 0.000000 17 H 1.765306 0.000000 18 C 3.262862 4.035124 0.000000 19 C 3.252086 4.546880 1.408664 0.000000 20 C 4.504367 5.874443 2.448029 1.395147 0.000000 21 C 5.502836 6.652945 2.831673 2.417217 1.396533 22 C 5.517868 6.328757 2.446750 2.782197 2.412576 23 C 4.548591 5.117467 1.406381 2.402693 2.784005 24 H 5.024831 5.232602 2.163075 3.396251 3.871257 25 H 6.510583 7.195528 3.426357 3.869510 3.399955 26 H 6.486683 7.698090 3.918763 3.403596 2.158369 27 H 4.927702 6.472748 3.428228 2.155059 1.087330 28 H 2.665599 4.181602 2.167380 1.088974 2.140607 29 C 5.265879 4.153222 6.648262 7.265505 8.638058 30 H 6.024457 4.718821 7.167916 7.940772 9.307452 31 H 5.221698 4.054481 7.104405 7.625840 9.012486 32 H 5.840445 4.971609 7.094390 7.603175 8.935941 33 H 3.637291 2.309982 4.822824 5.617658 6.999023 34 H 4.730030 4.466187 5.254564 5.634844 6.875042 21 22 23 24 25 21 C 0.000000 22 C 1.395053 0.000000 23 C 2.418462 1.396968 0.000000 24 H 3.394428 2.142777 1.087444 0.000000 25 H 2.156029 1.087332 2.155867 2.460510 0.000000 26 H 1.087091 2.157532 3.405140 4.290581 2.487129 27 H 2.157360 3.399717 3.871319 4.958587 4.301046 28 H 3.394003 3.870940 3.397915 4.310154 4.958270 29 C 9.403097 8.955638 7.636962 7.518429 9.748740 30 H 9.955863 9.372821 8.015027 7.750365 10.081920 31 H 9.860237 9.484109 8.173953 8.110788 10.319464 32 H 9.746785 9.375803 8.111539 8.055581 10.187899 33 H 7.650034 7.105514 5.747668 5.593227 7.875101 34 H 7.683186 7.424584 6.289006 6.405049 8.271309 26 27 28 29 30 26 H 0.000000 27 H 2.487841 0.000000 28 H 4.289341 2.457970 0.000000 29 C 10.471705 9.224266 6.827093 0.000000 30 H 11.032199 9.973920 7.612851 1.098718 0.000000 31 H 10.928577 9.536754 7.089307 1.098732 1.761015 32 H 10.789479 9.457522 7.111899 1.095451 1.774647 33 H 8.736194 7.703691 5.351635 2.202572 2.569786 34 H 8.680953 7.376565 5.201226 2.696536 3.466711 31 32 33 34 31 H 0.000000 32 H 1.774224 0.000000 33 H 2.572819 3.104372 0.000000 34 H 3.467055 2.378640 3.055483 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2776356 0.3040723 0.2984391 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0997398909 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000014 -0.000092 0.000062 Rot= 1.000000 0.000024 0.000019 0.000037 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938126929 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395717 -0.000605216 0.000434650 2 6 0.000662187 0.000788343 -0.000686216 3 6 -0.000509073 0.000599611 0.000310845 4 1 0.000248964 -0.000771236 -0.000068716 5 6 -0.000003600 -0.000001159 0.000006199 6 1 0.000001720 0.000002944 -0.000005960 7 1 0.000003367 0.000000721 -0.000003808 8 1 0.000003212 -0.000001339 -0.000003853 9 14 -0.000002993 -0.000000988 0.000007445 10 6 -0.000000106 -0.000008249 -0.000002003 11 1 0.000000036 -0.000002193 0.000000435 12 1 0.000002945 -0.000000937 -0.000001919 13 1 -0.000001229 -0.000003198 -0.000000971 14 6 0.000004009 0.000006608 -0.000002671 15 1 -0.000002263 -0.000003419 0.000005734 16 1 -0.000001443 0.000001297 0.000003992 17 1 -0.000002534 0.000001291 0.000005142 18 6 -0.000004906 -0.000001489 0.000005808 19 6 -0.000000106 -0.000005276 0.000002093 20 6 -0.000001598 -0.000000178 -0.000003651 21 6 -0.000002035 -0.000004565 0.000005859 22 6 -0.000001528 -0.000003663 0.000001880 23 6 -0.000002335 -0.000005161 0.000000907 24 1 0.000002723 -0.000002205 0.000001284 25 1 -0.000001655 -0.000006042 0.000001018 26 1 -0.000002224 -0.000003885 0.000002607 27 1 -0.000001937 0.000000661 0.000002456 28 1 -0.000002204 0.000000711 0.000000601 29 6 0.000001138 0.000002273 -0.000006384 30 1 0.000001493 0.000003986 -0.000002549 31 1 0.000000529 0.000005993 -0.000000227 32 1 0.000002312 0.000006451 -0.000001819 33 1 0.000001669 0.000002600 -0.000003985 34 1 0.000003181 0.000006906 -0.000004226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788343 RMS 0.000188403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636660 RMS 0.000076938 Search for a local minimum. Step number 12 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.37D-07 DEPred=-1.38D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.49D-02 DXMaxT set to 7.01D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- -4.86451 0.00004 0.00069 0.00145 0.00246 Eigenvalues --- 0.00291 0.00619 0.00809 0.01227 0.01937 Eigenvalues --- 0.02021 0.02087 0.02133 0.02156 0.02423 Eigenvalues --- 0.02504 0.02615 0.02639 0.02750 0.02926 Eigenvalues --- 0.03229 0.03315 0.03548 0.03883 0.04238 Eigenvalues --- 0.04622 0.04976 0.05197 0.05266 0.05353 Eigenvalues --- 0.05716 0.07014 0.07130 0.08546 0.09508 Eigenvalues --- 0.11471 0.11774 0.12261 0.12317 0.12804 Eigenvalues --- 0.13200 0.13310 0.13978 0.14108 0.14697 Eigenvalues --- 0.14807 0.15242 0.15526 0.15711 0.15769 Eigenvalues --- 0.15985 0.16046 0.16090 0.16528 0.16745 Eigenvalues --- 0.17054 0.17455 0.18773 0.19066 0.19381 Eigenvalues --- 0.19659 0.21824 0.21989 0.22397 0.24033 Eigenvalues --- 0.27384 0.30515 0.31997 0.33131 0.33529 Eigenvalues --- 0.33732 0.33757 0.33884 0.33939 0.33956 Eigenvalues --- 0.33998 0.34090 0.34244 0.34339 0.34382 Eigenvalues --- 0.34630 0.34832 0.35072 0.35126 0.35136 Eigenvalues --- 0.35165 0.35302 0.35910 0.36187 0.41065 Eigenvalues --- 0.41466 0.44714 0.45829 0.46506 0.59940 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 2 is 3.82D-05 Eigenvector: D54 D56 D58 D53 D55 1 0.41901 0.41326 0.41169 0.38568 0.37992 D57 D51 D48 D40 D37 1 0.37836 0.05159 0.05083 -0.04876 -0.04858 Use linear search instead of GDIIS. RFO step: Lambda=-4.86451065D+00 EMin=-4.86451065D+00 I= 1 Eig= -4.86D+00 Dot1= -2.01D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.01D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.60D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17697147 RMS(Int)= 0.00737961 Iteration 2 RMS(Cart)= 0.01316084 RMS(Int)= 0.00104016 Iteration 3 RMS(Cart)= 0.00006091 RMS(Int)= 0.00103948 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00103948 Iteration 1 RMS(Cart)= 0.00006088 RMS(Int)= 0.00003072 Iteration 2 RMS(Cart)= 0.00003752 RMS(Int)= 0.00003416 Iteration 3 RMS(Cart)= 0.00002313 RMS(Int)= 0.00003907 Iteration 4 RMS(Cart)= 0.00001426 RMS(Int)= 0.00004281 Iteration 5 RMS(Cart)= 0.00000879 RMS(Int)= 0.00004532 Iteration 6 RMS(Cart)= 0.00000542 RMS(Int)= 0.00004692 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.00004794 Iteration 8 RMS(Cart)= 0.00000206 RMS(Int)= 0.00004857 Iteration 9 RMS(Cart)= 0.00000127 RMS(Int)= 0.00004896 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00004920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52591 0.00000 0.00001 0.00019 0.00020 2.52611 R2 2.84104 0.00000 -0.00002 0.05090 0.05088 2.89192 R3 2.05879 0.00000 0.00000 -0.03735 -0.03735 2.02144 R4 2.86146 0.00000 -0.00001 0.08587 0.08586 2.94732 R5 2.07033 0.00000 0.00000 -0.01663 -0.01664 2.05369 R6 2.08793 0.00000 0.00001 0.04000 0.04001 2.12794 R7 2.92733 0.00000 -0.00001 0.15301 0.15300 3.08032 R8 3.63063 0.00000 -0.00003 0.04293 0.04290 3.67353 R9 2.07530 0.00000 0.00000 0.00222 0.00222 2.07753 R10 2.06969 0.00000 -0.00001 0.02217 0.02217 2.09185 R11 2.07194 0.00000 -0.00001 -0.01588 -0.01589 2.05605 R12 3.58082 0.00000 0.00001 -0.11361 -0.11360 3.46721 R13 3.58521 0.00000 0.00001 0.10471 0.10472 3.68993 R14 3.58791 0.00000 0.00001 0.00238 0.00240 3.59031 R15 2.07219 0.00000 0.00000 0.01760 0.01760 2.08979 R16 2.06987 0.00000 0.00000 -0.04197 -0.04197 2.02790 R17 2.07165 0.00000 0.00000 -0.01144 -0.01144 2.06021 R18 2.07224 0.00000 0.00001 -0.02726 -0.02725 2.04498 R19 2.07237 0.00000 0.00002 -0.02849 -0.02848 2.04389 R20 2.06878 0.00000 0.00001 -0.00926 -0.00925 2.05953 R21 2.66199 0.00000 0.00001 -0.02503 -0.02482 2.63717 R22 2.65768 0.00000 -0.00003 0.06154 0.06159 2.71926 R23 2.63645 0.00000 -0.00001 -0.08885 -0.08874 2.54770 R24 2.05786 0.00000 0.00002 -0.04218 -0.04216 2.01570 R25 2.63907 0.00001 0.00003 0.06278 0.06272 2.70179 R26 2.05476 0.00000 0.00000 -0.00101 -0.00101 2.05375 R27 2.63627 0.00000 -0.00002 -0.01074 -0.01096 2.62531 R28 2.05430 0.00000 0.00000 -0.01355 -0.01355 2.04075 R29 2.63989 0.00000 0.00002 -0.01241 -0.01251 2.62738 R30 2.05476 0.00000 0.00000 0.01074 0.01074 2.06550 R31 2.05497 0.00000 -0.00001 -0.02335 -0.02336 2.03161 R32 2.07628 0.00000 0.00000 0.00422 0.00422 2.08050 R33 2.07630 0.00000 0.00000 0.01346 0.01346 2.08976 R34 2.07010 0.00000 0.00000 -0.03062 -0.03061 2.03949 A1 2.17430 0.00000 0.00002 -0.05772 -0.05809 2.11621 A2 2.09510 0.00000 -0.00004 0.07089 0.07040 2.16551 A3 2.01378 0.00000 0.00002 -0.01307 -0.01341 2.00037 A4 2.26187 0.00000 -0.00004 0.10417 0.10402 2.36589 A5 2.03865 0.00000 0.00002 -0.05245 -0.05254 1.98611 A6 1.98262 0.00000 0.00002 -0.05146 -0.05156 1.93106 A7 1.85837 0.00000 -0.00014 -0.00736 -0.01071 1.84766 A8 1.91025 -0.00007 0.00001 0.11866 0.11437 2.02462 A9 2.06846 0.00007 -0.00004 -0.00374 -0.00007 2.06839 A10 1.85849 -0.00023 -0.00004 0.02020 0.01958 1.87807 A11 1.80783 0.00021 0.00014 0.05628 0.05650 1.86434 A12 1.94428 0.00000 0.00007 -0.17667 -0.17489 1.76939 A13 1.93648 0.00000 0.00002 -0.07759 -0.07725 1.85923 A14 1.94911 0.00000 -0.00003 -0.01604 -0.01693 1.93218 A15 1.93904 0.00000 -0.00001 0.08874 0.08949 2.02853 A16 1.87942 0.00000 -0.00001 0.03033 0.02880 1.90821 A17 1.87010 0.00000 0.00002 0.00013 0.00203 1.87213 A18 1.88656 0.00000 0.00003 -0.02549 -0.02573 1.86082 A19 1.95167 0.00000 0.00013 -0.07962 -0.07920 1.87246 A20 1.94130 0.00000 -0.00009 0.01400 0.01444 1.95574 A21 1.86202 0.00000 -0.00007 0.05802 0.05786 1.91987 A22 1.92786 0.00000 0.00007 0.04168 0.04172 1.96958 A23 1.90540 0.00000 0.00001 -0.00107 0.00006 1.90546 A24 1.87239 0.00000 -0.00006 -0.03115 -0.03182 1.84058 A25 1.94071 0.00000 0.00010 -0.05269 -0.05411 1.88660 A26 1.94109 0.00000 0.00005 -0.09836 -0.09978 1.84131 A27 1.95123 0.00000 -0.00014 0.02814 0.02854 1.97977 A28 1.87804 0.00000 -0.00013 0.05589 0.05162 1.92966 A29 1.87859 0.00000 0.00001 0.02327 0.02369 1.90228 A30 1.87063 0.00000 0.00011 0.05205 0.05287 1.92350 A31 1.92441 0.00000 -0.00002 -0.10241 -0.10421 1.82020 A32 1.93886 0.00000 -0.00031 0.01271 0.01258 1.95145 A33 1.96648 0.00000 0.00023 -0.03410 -0.03541 1.93107 A34 1.87297 0.00000 -0.00006 0.06237 0.06251 1.93548 A35 1.88429 0.00000 0.00003 0.03392 0.03001 1.91430 A36 1.87324 0.00000 0.00013 0.03632 0.03663 1.90987 A37 2.10237 -0.00001 -0.00003 -0.11249 -0.11268 1.98969 A38 2.13539 0.00001 0.00002 0.15188 0.15174 2.28714 A39 2.04540 0.00000 0.00001 -0.03934 -0.03905 2.00635 A40 2.12307 0.00000 0.00001 0.05488 0.05515 2.17822 A41 2.09189 0.00000 -0.00002 -0.04183 -0.04204 2.04985 A42 2.06822 0.00000 0.00002 -0.01309 -0.01327 2.05495 A43 2.09375 0.00000 -0.00001 -0.01327 -0.01324 2.08051 A44 2.09385 0.00000 0.00001 -0.02180 -0.02181 2.07204 A45 2.09558 0.00000 0.00000 0.03507 0.03505 2.13064 A46 2.08724 0.00000 0.00000 -0.00659 -0.00694 2.08030 A47 2.09756 0.00000 -0.00001 0.02354 0.02364 2.12120 A48 2.09838 0.00000 0.00001 -0.01696 -0.01684 2.08154 A49 2.09511 0.00000 0.00001 -0.00290 -0.00322 2.09190 A50 2.09558 0.00000 0.00000 0.00830 0.00847 2.10405 A51 2.09249 0.00000 -0.00001 -0.00541 -0.00525 2.08724 A52 2.12180 0.00000 -0.00001 0.00722 0.00715 2.12895 A53 2.09028 0.00000 0.00002 0.08091 0.08094 2.17122 A54 2.07111 0.00000 -0.00001 -0.08816 -0.08815 1.98295 A55 1.94416 0.00000 0.00000 -0.00528 -0.00534 1.93882 A56 1.94385 0.00000 0.00002 -0.00054 -0.00055 1.94330 A57 1.94517 0.00000 0.00001 -0.03145 -0.03148 1.91369 A58 1.85923 0.00000 0.00000 -0.01032 -0.01036 1.84887 A59 1.88422 0.00000 -0.00002 0.02513 0.02505 1.90927 A60 1.88355 0.00000 -0.00001 0.02515 0.02514 1.90869 D1 -3.13699 0.00016 0.00011 -0.02521 -0.02570 3.12049 D2 -0.00647 -0.00016 0.00000 0.00525 0.00431 -0.00215 D3 0.00225 0.00017 0.00010 0.02878 0.02983 0.03208 D4 3.13277 -0.00016 -0.00001 0.05925 0.05984 -3.09057 D5 2.10771 0.00000 -0.00010 0.03179 0.03113 2.13884 D6 -2.10245 0.00000 -0.00009 0.01491 0.01426 -2.08819 D7 0.00209 0.00000 -0.00008 0.02500 0.02432 0.02642 D8 -1.03162 0.00000 -0.00009 -0.02006 -0.01957 -1.05120 D9 1.04140 0.00000 -0.00009 -0.03694 -0.03644 1.00496 D10 -3.13724 0.00000 -0.00008 -0.02684 -0.02638 3.11957 D11 -2.09440 -0.00064 0.00000 0.00000 0.00000 -2.09439 D12 2.18648 -0.00034 0.00012 -0.07765 -0.07880 2.10768 D13 -0.06870 -0.00033 0.00005 0.06454 0.06486 -0.00384 D14 1.05798 -0.00032 0.00011 -0.02963 -0.02930 1.02868 D15 -0.94433 -0.00002 0.00023 -0.10728 -0.10811 -1.05244 D16 3.08367 -0.00001 0.00016 0.03491 0.03555 3.11922 D17 0.91600 -0.00006 -0.00026 0.04219 0.04317 0.95917 D18 3.01292 -0.00006 -0.00028 0.01697 0.01919 3.03211 D19 -1.16250 -0.00006 -0.00028 0.03488 0.03731 -1.12519 D20 -1.08624 0.00009 -0.00007 -0.01777 -0.01906 -1.10529 D21 1.01069 0.00009 -0.00010 -0.04299 -0.04303 0.96766 D22 3.11846 0.00009 -0.00010 -0.02508 -0.02492 3.09354 D23 -3.04572 -0.00003 -0.00025 -0.01014 -0.01315 -3.05888 D24 -0.94880 -0.00003 -0.00028 -0.03536 -0.03713 -0.98593 D25 1.15897 -0.00003 -0.00027 -0.01745 -0.01902 1.13995 D26 1.16172 -0.00008 -0.00017 -0.02442 -0.02247 1.13925 D27 -1.00280 -0.00008 -0.00029 -0.03047 -0.02898 -1.03178 D28 -3.03936 -0.00008 -0.00013 -0.03458 -0.03389 -3.07325 D29 -3.06894 0.00011 -0.00028 0.00579 0.00692 -3.06201 D30 1.04973 0.00011 -0.00040 -0.00026 0.00041 1.05013 D31 -0.98684 0.00011 -0.00023 -0.00437 -0.00450 -0.99134 D32 -1.07767 -0.00004 -0.00022 -0.01824 -0.02035 -1.09802 D33 3.04099 -0.00004 -0.00034 -0.02429 -0.02686 3.01413 D34 1.00442 -0.00004 -0.00018 -0.02840 -0.03177 0.97265 D35 3.10013 0.00000 0.00199 0.03094 0.03213 3.13226 D36 -1.09041 0.00000 0.00193 0.00035 0.00415 -1.08626 D37 0.99992 0.00000 0.00200 0.01840 0.02082 1.02073 D38 -1.01101 0.00000 0.00202 0.02216 0.02269 -0.98832 D39 1.08163 0.00000 0.00196 -0.00844 -0.00529 1.07634 D40 -3.11122 0.00000 0.00203 0.00962 0.01138 -3.09985 D41 1.04382 0.00000 0.00199 0.00808 0.00847 1.05230 D42 3.13646 0.00000 0.00193 -0.02251 -0.01951 3.11696 D43 -1.05639 0.00000 0.00200 -0.00446 -0.00284 -1.05923 D44 -3.05339 0.00000 -0.00101 -0.04464 -0.04424 -3.09763 D45 -0.97926 0.00000 -0.00129 -0.02483 -0.02590 -1.00515 D46 1.12330 0.00000 -0.00119 0.00730 0.00517 1.12847 D47 1.05183 0.00000 -0.00116 0.01776 0.01773 1.06956 D48 3.12596 0.00000 -0.00145 0.03757 0.03608 -3.12114 D49 -1.05467 0.00000 -0.00134 0.06969 0.06715 -0.98752 D50 -1.02318 0.00000 -0.00118 0.01428 0.01409 -1.00910 D51 1.05095 0.00000 -0.00146 0.03409 0.03243 1.08339 D52 -3.12968 0.00000 -0.00136 0.06622 0.06350 -3.06617 D53 1.12776 -0.00001 -0.01135 0.02110 0.00957 1.13733 D54 -2.02059 -0.00001 -0.01232 0.03142 0.01897 -2.00161 D55 -3.04354 0.00000 -0.01123 -0.04081 -0.05203 -3.09557 D56 0.09129 0.00000 -0.01220 -0.03050 -0.04263 0.04867 D57 -0.95411 0.00000 -0.01118 -0.00956 -0.02066 -0.97477 D58 2.18073 0.00000 -0.01215 0.00076 -0.01125 2.16947 D59 3.13645 0.00000 -0.00107 0.01159 0.00955 -3.13719 D60 -0.00208 0.00000 -0.00129 0.02887 0.02671 0.02463 D61 0.00127 0.00000 -0.00015 0.00104 0.00093 0.00220 D62 -3.13725 0.00000 -0.00037 0.01832 0.01809 -3.11917 D63 -3.13471 0.00000 0.00112 -0.01241 -0.01189 3.13658 D64 0.00498 0.00000 0.00120 -0.02312 -0.02273 -0.01775 D65 0.00033 0.00000 0.00018 -0.00271 -0.00267 -0.00235 D66 3.14002 0.00000 0.00026 -0.01342 -0.01351 3.12651 D67 -0.00207 0.00000 0.00002 0.01007 0.00999 0.00792 D68 -3.14134 0.00000 -0.00005 0.00949 0.00955 -3.13179 D69 3.13650 0.00000 0.00024 -0.00704 -0.00727 3.12923 D70 -0.00277 0.00000 0.00017 -0.00761 -0.00771 -0.01048 D71 0.00122 0.00000 0.00009 -0.01945 -0.01930 -0.01808 D72 -3.13968 0.00000 -0.00002 -0.00220 -0.00202 3.14148 D73 3.14049 0.00000 0.00016 -0.01895 -0.01893 3.12156 D74 -0.00041 0.00000 0.00005 -0.00170 -0.00164 -0.00206 D75 0.00035 0.00000 -0.00006 0.01775 0.01764 0.01799 D76 -3.14088 0.00000 -0.00018 0.01923 0.01877 -3.12211 D77 3.14125 0.00000 0.00005 0.00051 0.00077 -3.14116 D78 0.00002 0.00000 -0.00007 0.00199 0.00190 0.00193 D79 -0.00114 0.00000 -0.00007 -0.00664 -0.00676 -0.00789 D80 -3.14085 0.00000 -0.00016 0.00377 0.00283 -3.13802 D81 3.14009 0.00000 0.00004 -0.00813 -0.00788 3.13222 D82 0.00038 0.00000 -0.00005 0.00229 0.00171 0.00209 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.609494 0.001800 NO RMS Displacement 0.179771 0.001200 NO Predicted change in Energy=-8.745109D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654328 0.576619 0.426957 2 6 0 0.492772 -0.012916 0.778429 3 6 0 1.505218 0.134115 1.955655 4 1 0 2.489440 0.409031 1.482651 5 6 0 1.748407 -1.200126 2.859912 6 1 0 2.045374 -1.998829 2.165276 7 1 0 2.559639 -1.032739 3.594245 8 1 0 0.890280 -1.563245 3.421637 9 14 0 1.148082 1.466121 3.325744 10 6 0 -0.382790 0.954129 4.197913 11 1 0 -0.593341 1.698721 4.987977 12 1 0 -1.155059 0.966497 3.452909 13 1 0 -0.313132 -0.034684 4.651745 14 6 0 1.031149 3.268364 2.583448 15 1 0 0.878199 3.903245 3.446350 16 1 0 1.933998 3.545107 2.056101 17 1 0 0.178084 3.352049 1.910349 18 6 0 2.584777 1.522243 4.567682 19 6 0 3.791933 1.958365 4.019886 20 6 0 4.948676 2.075993 4.702319 21 6 0 4.979132 1.728256 6.088777 22 6 0 3.810869 1.298016 6.705281 23 6 0 2.637727 1.190446 5.966878 24 1 0 1.795515 0.852459 6.543282 25 1 0 3.804709 1.043918 7.768334 26 1 0 5.884961 1.807922 6.671319 27 1 0 5.830169 2.435299 4.177918 28 1 0 3.792875 2.235097 2.989744 29 6 0 -1.389688 0.181293 -0.855579 30 1 0 -2.416741 -0.149768 -0.637278 31 1 0 -1.487761 1.040757 -1.544505 32 1 0 -0.854182 -0.614489 -1.350298 33 1 0 -1.107926 1.377723 0.971690 34 1 0 0.826834 -0.774360 0.078668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336758 0.000000 3 C 2.682604 1.559656 0.000000 4 H 3.320520 2.158854 1.126057 0.000000 5 C 3.853469 2.705302 1.630037 2.243962 0.000000 6 H 4.116196 2.877110 2.210240 2.541842 1.099379 7 H 4.790755 3.638791 2.271196 2.557823 1.106960 8 H 3.991608 3.089997 2.325571 3.194816 1.088013 9 Si 3.527444 3.017581 1.943947 2.512702 2.772412 10 C 3.799520 3.659871 3.043800 3.989923 3.312562 11 H 4.697418 4.672220 4.005860 4.842948 4.291358 12 H 3.091783 3.290508 3.164127 4.180318 3.670969 13 H 4.282399 3.956328 3.256346 4.253757 2.969658 14 C 3.838852 3.783483 3.231467 3.393251 4.534126 15 H 4.746770 4.754228 4.101422 4.319924 5.210141 16 H 4.262096 4.045875 3.439303 3.236098 4.816409 17 H 3.255208 3.564164 3.481154 3.766517 4.908145 18 C 5.341499 4.592563 3.148814 3.281120 3.320736 19 C 5.881123 5.027669 3.580224 3.245687 3.936700 20 C 7.205588 6.294087 4.813777 4.380966 4.936511 21 C 8.069594 7.166513 5.629570 5.399567 5.425733 22 C 7.737943 6.917795 5.406444 5.460067 5.028054 23 C 6.473418 5.741857 4.299805 4.554217 4.019822 24 H 6.594486 5.973236 4.652592 5.127197 4.216935 25 H 8.602162 7.806702 6.316853 6.453125 5.775528 26 H 9.125266 8.192516 6.649907 6.356787 6.378579 27 H 7.718362 6.785138 5.379508 4.746652 5.622654 28 H 5.394075 4.564445 3.273659 2.702738 3.999684 29 C 1.530338 2.500271 4.035560 4.535065 5.055772 30 H 2.183193 3.238552 4.710165 5.373729 5.539137 31 H 2.190136 3.229359 4.693724 5.037944 5.907049 32 H 2.148793 2.589913 4.129952 4.500333 4.984205 33 H 1.069698 2.129193 3.056676 3.760383 4.285945 34 H 2.034770 1.086765 2.192855 2.477063 2.960724 6 7 8 9 10 6 H 0.000000 7 H 1.799931 0.000000 8 H 1.761368 1.760111 0.000000 9 Si 3.762672 2.882515 3.041828 0.000000 10 C 4.329845 3.601382 2.925831 1.834771 0.000000 11 H 5.348114 4.398255 3.910878 2.418610 1.105870 12 H 4.549058 4.220889 3.253303 2.360139 1.073118 13 H 3.950056 3.219819 2.301709 2.479081 1.090214 14 C 5.380227 4.675198 4.905797 1.952627 3.156169 15 H 6.151254 5.216614 5.466559 2.454986 3.294271 16 H 5.546129 4.869701 5.389740 2.559656 4.082650 17 H 5.673064 5.266278 5.191467 2.549699 3.361183 18 C 4.296564 2.734254 3.702023 1.899909 3.044000 19 C 4.706319 3.262886 4.602090 2.777424 4.297499 20 C 5.609806 4.074253 5.599533 4.087960 5.471520 21 C 6.155645 4.438438 5.887812 4.730752 5.738018 22 C 5.881990 4.083692 5.243946 4.305806 4.898156 23 C 4.997453 3.252390 4.136984 3.044771 3.508363 24 H 5.230604 3.582552 4.049660 3.338907 3.202516 25 H 6.614214 4.825528 5.846791 5.193508 5.503737 26 H 7.038339 5.347477 6.846316 5.809280 6.792011 27 H 6.167406 4.802534 6.400220 4.856691 6.387106 28 H 4.653992 3.544721 4.799895 2.774734 4.531747 29 C 5.067361 6.072231 5.151334 5.057126 5.210460 30 H 5.584246 6.591645 5.423015 5.569973 5.360468 31 H 5.956895 6.862039 6.090851 5.554091 5.848404 32 H 4.762675 6.023090 5.168621 5.495759 5.784930 33 H 4.771692 5.112646 4.317911 3.261741 3.333731 34 H 2.708892 3.927932 3.435375 3.958088 4.628071 11 12 13 14 15 11 H 0.000000 12 H 1.791120 0.000000 13 H 1.787808 1.774376 0.000000 14 C 3.299167 3.291514 4.122507 0.000000 15 H 3.066263 3.571928 4.287135 1.082159 0.000000 16 H 4.288646 4.259411 4.960027 1.081581 1.782069 17 H 3.577763 3.138093 4.384804 1.089856 1.775747 18 C 3.210643 3.941820 3.290739 3.065923 3.136713 19 C 4.498360 5.077204 4.606848 3.376592 3.549838 20 C 5.562183 6.328316 5.669580 4.610680 4.635201 21 C 5.680237 6.719850 5.760302 5.499621 5.341409 22 C 4.744130 5.945442 4.795882 5.347768 5.099844 23 C 3.414146 4.555812 3.455154 4.283273 4.099790 24 H 2.973510 4.274260 2.968388 4.701184 4.442943 25 H 5.244234 6.574814 5.275710 6.286798 5.951450 26 H 6.694323 7.786402 6.774233 6.511764 6.313357 27 H 6.516151 7.174708 6.638183 5.125127 5.216519 28 H 4.849693 5.128930 4.977293 2.976549 3.389181 29 C 6.089655 4.385734 5.615713 5.217027 6.123956 30 H 6.195578 4.423519 5.693170 5.826204 6.630201 31 H 6.626177 5.009027 6.397643 5.324203 6.220952 32 H 6.752236 5.065653 6.054207 5.839981 6.813141 33 H 4.061822 2.515507 4.021118 3.278404 4.055477 34 H 5.677529 4.282988 4.770710 4.760177 5.764019 16 17 18 19 20 16 H 0.000000 17 H 1.772498 0.000000 18 C 3.289914 4.025144 0.000000 19 C 3.134665 4.410488 1.395532 0.000000 20 C 4.271890 5.672915 2.431622 1.348186 0.000000 21 C 5.369941 6.568564 2.844136 2.396394 1.429726 22 C 5.494265 6.356694 2.474451 2.765460 2.431401 23 C 4.618857 5.213233 1.438972 2.390119 2.779170 24 H 5.234914 5.507096 2.230368 3.402388 3.850793 25 H 6.510385 7.266076 3.458497 3.858399 3.431368 26 H 6.318874 7.590759 3.924044 3.381346 2.196692 27 H 4.573176 6.158601 3.393841 2.099249 1.086796 28 H 2.458300 3.934385 2.111291 1.066665 2.072221 29 C 5.553379 4.490208 6.856113 7.333304 8.640311 30 H 6.311523 5.048390 7.409616 8.042452 9.365611 31 H 5.562784 4.478072 7.360450 7.725259 9.028967 32 H 6.056380 5.237443 7.170394 7.552803 8.806021 33 H 3.889319 2.536310 5.156365 5.799764 7.147559 34 H 4.877894 4.561051 5.340037 5.638511 6.818522 21 22 23 24 25 21 C 0.000000 22 C 1.389252 0.000000 23 C 2.405468 1.390350 0.000000 24 H 3.333019 2.070367 1.075081 0.000000 25 H 2.160671 1.093016 2.151409 2.360989 0.000000 26 H 1.079921 2.136122 3.379651 4.201533 2.472770 27 H 2.208066 3.429074 3.865452 4.937485 4.350806 28 H 3.356799 3.831927 3.359909 4.304506 4.924832 29 C 9.548772 9.244429 7.986513 8.083262 10.104343 30 H 10.171811 9.736138 8.423699 8.384987 10.525475 31 H 10.027979 9.808192 8.571052 8.730845 10.711639 32 H 9.739396 9.503301 8.306159 8.454669 10.373284 33 H 7.959882 7.554797 6.246350 6.304641 8.392840 34 H 7.721793 7.557196 6.466128 6.736180 8.444219 26 27 28 29 30 26 H 0.000000 27 H 2.571702 0.000000 28 H 4.255972 2.366940 0.000000 29 C 10.593425 9.085317 6.772266 0.000000 30 H 11.232382 9.893443 7.576424 1.100951 0.000000 31 H 11.065503 9.393773 7.061939 1.105855 1.761651 32 H 10.753161 9.194723 6.967872 1.079250 1.779312 33 H 9.031684 7.715927 5.368937 2.202214 2.575850 34 H 8.701488 7.220743 5.131140 2.588254 3.379862 31 32 33 34 31 H 0.000000 32 H 1.782969 0.000000 33 H 2.566916 3.070003 0.000000 34 H 3.359567 2.212084 3.028571 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2960558 0.2935086 0.2914296 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.9695247655 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 5.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.031496 0.027303 0.012385 Rot= 0.999996 -0.002307 -0.001345 0.000032 Ang= -0.31 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.910049278 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001572511 -0.008704655 -0.015627415 2 6 0.018130166 -0.008599767 0.017458982 3 6 -0.003725780 0.004038722 0.018701613 4 1 -0.011907085 -0.008524673 0.007154314 5 6 0.009750855 0.010957015 -0.030712781 6 1 0.001812617 -0.002899568 0.005261494 7 1 -0.004115370 -0.000202899 -0.009155183 8 1 -0.007891692 0.004407291 -0.002663673 9 14 0.015204591 0.009790457 -0.017110690 10 6 -0.002007350 0.011466150 0.016752690 11 1 -0.004986357 -0.006168063 -0.003686411 12 1 -0.017735472 -0.002107553 -0.003954386 13 1 -0.001116229 -0.001207896 0.000368978 14 6 -0.008143894 -0.029103228 0.011409442 15 1 -0.000187127 0.011875561 0.002836882 16 1 0.006333341 0.003582804 -0.002785480 17 1 -0.001819395 0.002327289 -0.002358084 18 6 -0.001071736 -0.009014036 0.026116201 19 6 -0.024132935 -0.000691607 -0.015590581 20 6 0.033616946 -0.003797671 0.044486399 21 6 0.002077315 0.007367759 -0.021119847 22 6 0.005692270 0.001326740 -0.001239275 23 6 -0.005181143 0.004699139 -0.022157962 24 1 -0.014531507 -0.002910257 -0.004517748 25 1 0.000577087 0.000760314 -0.003925497 26 1 0.005777963 0.001357334 -0.000033866 27 1 0.003109328 -0.000671122 0.004342651 28 1 0.001833604 0.004165537 -0.016795535 29 6 -0.002123910 0.015135342 0.014248596 30 1 0.002191822 -0.001051622 -0.000199240 31 1 0.001990567 -0.003861798 0.002464495 32 1 0.002497263 -0.007329251 -0.006993905 33 1 -0.003791329 0.009368420 0.011527889 34 1 0.002300064 -0.005780207 -0.002503065 ------------------------------------------------------------------- Cartesian Forces: Max 0.044486399 RMS 0.011313008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044015836 RMS 0.008564458 Search for a local minimum. Step number 13 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99976. Iteration 1 RMS(Cart)= 0.17561164 RMS(Int)= 0.00740920 Iteration 2 RMS(Cart)= 0.01357296 RMS(Int)= 0.00003480 Iteration 3 RMS(Cart)= 0.00006412 RMS(Int)= 0.00000025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52611 -0.00186 -0.00020 0.00000 -0.00020 2.52591 R2 2.89192 -0.01092 -0.05087 0.00000 -0.05087 2.84105 R3 2.02144 0.01449 0.03734 0.00000 0.03734 2.05878 R4 2.94732 -0.02914 -0.08584 0.00000 -0.08584 2.86148 R5 2.05369 0.00637 0.01663 0.00000 0.01663 2.07032 R6 2.12794 -0.01550 -0.04000 0.00000 -0.04000 2.08794 R7 3.08032 -0.03077 -0.15296 0.00000 -0.15296 2.92736 R8 3.67353 -0.00301 -0.04289 0.00000 -0.04289 3.63064 R9 2.07753 -0.00073 -0.00222 0.00000 -0.00222 2.07530 R10 2.09185 -0.00912 -0.02216 0.00000 -0.02216 2.06969 R11 2.05605 0.00338 0.01589 0.00000 0.01589 2.07193 R12 3.46721 0.02551 0.11358 0.00000 0.11358 3.58079 R13 3.68993 -0.01367 -0.10470 0.00000 -0.10470 3.58524 R14 3.59031 -0.00087 -0.00239 0.00000 -0.00239 3.58791 R15 2.08979 -0.00583 -0.01760 0.00000 -0.01760 2.07220 R16 2.02790 0.01548 0.04196 0.00000 0.04196 2.06986 R17 2.06021 0.00117 0.01144 0.00000 0.01144 2.07165 R18 2.04498 0.00925 0.02725 0.00000 0.02725 2.07223 R19 2.04389 0.00757 0.02847 0.00000 0.02847 2.07236 R20 2.05953 0.00306 0.00925 0.00000 0.00925 2.06878 R21 2.63717 0.01772 0.02481 0.00000 0.02481 2.66198 R22 2.71926 -0.02899 -0.06157 0.00000 -0.06157 2.65769 R23 2.54770 0.04402 0.08872 0.00000 0.08872 2.63642 R24 2.01570 0.01731 0.04215 0.00000 0.04215 2.05785 R25 2.70179 -0.02569 -0.06271 0.00000 -0.06271 2.63908 R26 2.05375 0.00021 0.00101 0.00000 0.00101 2.05476 R27 2.62531 0.00546 0.01096 0.00000 0.01096 2.63627 R28 2.04075 0.00493 0.01355 0.00000 0.01355 2.05430 R29 2.62738 0.01129 0.01250 0.00000 0.01250 2.63988 R30 2.06550 -0.00400 -0.01074 0.00000 -0.01074 2.05476 R31 2.03161 0.00987 0.02336 0.00000 0.02336 2.05497 R32 2.08050 -0.00176 -0.00422 0.00000 -0.00422 2.07628 R33 2.08976 -0.00472 -0.01346 0.00000 -0.01346 2.07631 R34 2.03949 0.00985 0.03061 0.00000 0.03061 2.07009 A1 2.11621 0.00775 0.05807 0.00000 0.05807 2.17429 A2 2.16551 -0.00848 -0.07038 0.00000 -0.07038 2.09512 A3 2.00037 0.00077 0.01341 0.00000 0.01341 2.01378 A4 2.36589 -0.02098 -0.10400 0.00000 -0.10400 2.26189 A5 1.98611 0.01194 0.05253 0.00000 0.05253 2.03864 A6 1.93106 0.00905 0.05155 0.00000 0.05155 1.98260 A7 1.84766 0.00755 0.01071 0.00000 0.01071 1.85837 A8 2.02462 -0.01678 -0.11434 0.00000 -0.11434 1.91028 A9 2.06839 -0.00813 0.00007 0.00000 0.00007 2.06846 A10 1.87807 -0.00455 -0.01957 0.00000 -0.01957 1.85849 A11 1.86434 -0.00321 -0.05649 0.00000 -0.05649 1.80785 A12 1.76939 0.02530 0.17485 0.00000 0.17485 1.94424 A13 1.85923 0.01100 0.07723 0.00000 0.07723 1.93647 A14 1.93218 -0.00222 0.01692 0.00000 0.01692 1.94910 A15 2.02853 -0.01323 -0.08947 0.00000 -0.08947 1.93906 A16 1.90821 -0.00374 -0.02879 0.00000 -0.02879 1.87942 A17 1.87213 0.00059 -0.00203 0.00000 -0.00203 1.87010 A18 1.86082 0.00764 0.02573 0.00000 0.02573 1.88655 A19 1.87246 0.00549 0.07919 0.00000 0.07919 1.95165 A20 1.95574 0.00063 -0.01443 0.00000 -0.01443 1.94131 A21 1.91987 -0.00442 -0.05784 0.00000 -0.05784 1.86203 A22 1.96958 -0.00674 -0.04171 0.00000 -0.04171 1.92787 A23 1.90546 0.00242 -0.00006 0.00000 -0.00006 1.90540 A24 1.84058 0.00242 0.03181 0.00000 0.03181 1.87238 A25 1.88660 0.00759 0.05410 0.00000 0.05410 1.94069 A26 1.84131 0.01278 0.09976 0.00000 0.09976 1.94106 A27 1.97977 -0.00235 -0.02853 0.00000 -0.02853 1.95123 A28 1.92966 -0.00835 -0.05161 0.00000 -0.05161 1.87805 A29 1.90228 -0.00348 -0.02368 0.00000 -0.02368 1.87860 A30 1.92350 -0.00590 -0.05285 0.00000 -0.05285 1.87064 A31 1.82020 0.01102 0.10418 0.00000 0.10418 1.92439 A32 1.95145 -0.00071 -0.01258 0.00000 -0.01258 1.93887 A33 1.93107 0.00178 0.03540 0.00000 0.03540 1.96647 A34 1.93548 -0.00559 -0.06249 0.00000 -0.06249 1.87299 A35 1.91430 -0.00462 -0.03000 0.00000 -0.03000 1.88430 A36 1.90987 -0.00157 -0.03662 0.00000 -0.03662 1.87325 A37 1.98969 0.01622 0.11265 0.00000 0.11265 2.10234 A38 2.28714 -0.02031 -0.15170 0.00000 -0.15170 2.13543 A39 2.00635 0.00408 0.03904 0.00000 0.03904 2.04539 A40 2.17822 -0.00979 -0.05514 0.00000 -0.05514 2.12308 A41 2.04985 0.00660 0.04203 0.00000 0.04203 2.09188 A42 2.05495 0.00319 0.01327 0.00000 0.01327 2.06822 A43 2.08051 -0.00100 0.01324 0.00000 0.01324 2.09375 A44 2.07204 0.00601 0.02180 0.00000 0.02180 2.09385 A45 2.13064 -0.00501 -0.03505 0.00000 -0.03505 2.09559 A46 2.08030 -0.00104 0.00694 0.00000 0.00694 2.08724 A47 2.12120 -0.00286 -0.02363 0.00000 -0.02363 2.09757 A48 2.08154 0.00390 0.01683 0.00000 0.01683 2.09838 A49 2.09190 0.00816 0.00322 0.00000 0.00322 2.09511 A50 2.10405 -0.00460 -0.00846 0.00000 -0.00847 2.09558 A51 2.08724 -0.00356 0.00525 0.00000 0.00525 2.09249 A52 2.12895 -0.00040 -0.00715 0.00000 -0.00715 2.12180 A53 2.17122 -0.01191 -0.08092 0.00000 -0.08092 2.09030 A54 1.98295 0.01231 0.08813 0.00000 0.08813 2.07108 A55 1.93882 -0.00053 0.00534 0.00000 0.00534 1.94416 A56 1.94330 -0.00116 0.00055 0.00000 0.00055 1.94385 A57 1.91369 0.00466 0.03147 0.00000 0.03147 1.94516 A58 1.84887 0.00123 0.01036 0.00000 0.01036 1.85923 A59 1.90927 -0.00233 -0.02504 0.00000 -0.02504 1.88423 A60 1.90869 -0.00211 -0.02513 0.00000 -0.02513 1.88355 D1 3.12049 0.00006 0.02570 0.00000 0.02570 -3.13700 D2 -0.00215 -0.00039 -0.00431 0.00000 -0.00431 -0.00647 D3 0.03208 -0.00102 -0.02982 0.00000 -0.02982 0.00225 D4 -3.09057 -0.00147 -0.05983 0.00000 -0.05983 3.13279 D5 2.13884 -0.00056 -0.03112 0.00000 -0.03112 2.10772 D6 -2.08819 -0.00010 -0.01426 0.00000 -0.01426 -2.10244 D7 0.02642 -0.00039 -0.02432 0.00000 -0.02432 0.00210 D8 -1.05120 0.00014 0.01957 0.00000 0.01957 -1.03163 D9 1.00496 0.00059 0.03643 0.00000 0.03643 1.04139 D10 3.11957 0.00031 0.02637 0.00000 0.02637 -3.13725 D11 -2.09439 -0.00247 0.00000 0.00000 0.00000 -2.09440 D12 2.10768 0.00791 0.07878 0.00000 0.07879 2.18646 D13 -0.00384 -0.00589 -0.06484 0.00000 -0.06484 -0.06869 D14 1.02868 -0.00199 0.02929 0.00000 0.02929 1.05797 D15 -1.05244 0.00838 0.10808 0.00000 0.10808 -0.94435 D16 3.11922 -0.00542 -0.03554 0.00000 -0.03554 3.08368 D17 0.95917 -0.00100 -0.04316 0.00000 -0.04316 0.91601 D18 3.03211 -0.00017 -0.01919 0.00000 -0.01919 3.01292 D19 -1.12519 -0.00163 -0.03730 0.00000 -0.03730 -1.16249 D20 -1.10529 0.00312 0.01905 0.00000 0.01905 -1.08624 D21 0.96766 0.00396 0.04302 0.00000 0.04302 1.01068 D22 3.09354 0.00249 0.02491 0.00000 0.02491 3.11845 D23 -3.05888 -0.00247 0.01315 0.00000 0.01315 -3.04572 D24 -0.98593 -0.00163 0.03712 0.00000 0.03712 -0.94881 D25 1.13995 -0.00310 0.01901 0.00000 0.01901 1.15897 D26 1.13925 -0.00525 0.02246 0.00000 0.02246 1.16172 D27 -1.03178 -0.00102 0.02898 0.00000 0.02898 -1.00281 D28 -3.07325 -0.00158 0.03388 0.00000 0.03388 -3.03937 D29 -3.06201 -0.00318 -0.00692 0.00000 -0.00692 -3.06894 D30 1.05013 0.00105 -0.00041 0.00000 -0.00041 1.04973 D31 -0.99134 0.00048 0.00450 0.00000 0.00450 -0.98684 D32 -1.09802 0.00110 0.02034 0.00000 0.02034 -1.07768 D33 3.01413 0.00533 0.02686 0.00000 0.02686 3.04098 D34 0.97265 0.00477 0.03176 0.00000 0.03176 1.00442 D35 3.13226 -0.00064 -0.03212 0.00000 -0.03212 3.10014 D36 -1.08626 0.00005 -0.00415 0.00000 -0.00415 -1.09041 D37 1.02073 -0.00005 -0.02081 0.00000 -0.02081 0.99992 D38 -0.98832 -0.00033 -0.02269 0.00000 -0.02269 -1.01101 D39 1.07634 0.00035 0.00529 0.00000 0.00529 1.08163 D40 -3.09985 0.00025 -0.01137 0.00000 -0.01137 -3.11122 D41 1.05230 0.00017 -0.00847 0.00000 -0.00847 1.04383 D42 3.11696 0.00085 0.01950 0.00000 0.01950 3.13646 D43 -1.05923 0.00075 0.00284 0.00000 0.00284 -1.05639 D44 -3.09763 0.00272 0.04423 0.00000 0.04423 -3.05340 D45 -1.00515 0.00235 0.02589 0.00000 0.02589 -0.97926 D46 1.12847 0.00110 -0.00517 0.00000 -0.00517 1.12330 D47 1.06956 -0.00001 -0.01773 0.00000 -0.01773 1.05183 D48 -3.12114 -0.00038 -0.03607 0.00000 -0.03607 3.12597 D49 -0.98752 -0.00163 -0.06713 0.00000 -0.06713 -1.05465 D50 -1.00910 -0.00078 -0.01408 0.00000 -0.01408 -1.02318 D51 1.08339 -0.00115 -0.03243 0.00000 -0.03243 1.05096 D52 -3.06617 -0.00240 -0.06349 0.00000 -0.06349 -3.12966 D53 1.13733 -0.00188 -0.00956 0.00000 -0.00956 1.12777 D54 -2.00161 -0.00190 -0.01897 0.00000 -0.01897 -2.02058 D55 -3.09557 0.00363 0.05202 0.00000 0.05202 -3.04355 D56 0.04867 0.00362 0.04261 0.00000 0.04261 0.09128 D57 -0.97477 -0.00168 0.02065 0.00000 0.02065 -0.95411 D58 2.16947 -0.00169 0.01125 0.00000 0.01125 2.18072 D59 -3.13719 0.00005 -0.00955 0.00000 -0.00955 3.13645 D60 0.02463 -0.00041 -0.02670 0.00000 -0.02670 -0.00207 D61 0.00220 0.00002 -0.00093 0.00000 -0.00093 0.00127 D62 -3.11917 -0.00044 -0.01808 0.00000 -0.01808 -3.13725 D63 3.13658 0.00018 0.01189 0.00000 0.01189 -3.13472 D64 -0.01775 0.00046 0.02272 0.00000 0.02272 0.00497 D65 -0.00235 0.00015 0.00267 0.00000 0.00267 0.00033 D66 3.12651 0.00043 0.01351 0.00000 0.01351 3.14002 D67 0.00792 -0.00032 -0.00999 0.00000 -0.00999 -0.00207 D68 -3.13179 -0.00026 -0.00955 0.00000 -0.00955 -3.14134 D69 3.12923 0.00018 0.00726 0.00000 0.00726 3.13650 D70 -0.01048 0.00024 0.00770 0.00000 0.00770 -0.00277 D71 -0.01808 0.00060 0.01930 0.00000 0.01930 0.00122 D72 3.14148 0.00006 0.00202 0.00000 0.00202 -3.13968 D73 3.12156 0.00055 0.01892 0.00000 0.01892 3.14049 D74 -0.00206 0.00000 0.00164 0.00000 0.00164 -0.00041 D75 0.01799 -0.00033 -0.01764 0.00000 -0.01764 0.00035 D76 -3.12211 -0.00041 -0.01877 0.00000 -0.01877 -3.14088 D77 -3.14116 0.00013 -0.00077 0.00000 -0.00077 3.14125 D78 0.00193 0.00005 -0.00190 0.00000 -0.00190 0.00002 D79 -0.00789 0.00006 0.00676 0.00000 0.00676 -0.00114 D80 -3.13802 -0.00004 -0.00283 0.00000 -0.00283 -3.14085 D81 3.13222 0.00013 0.00787 0.00000 0.00787 3.14009 D82 0.00209 0.00004 -0.00171 0.00000 -0.00171 0.00038 Item Value Threshold Converged? Maximum Force 0.044016 0.000450 NO RMS Force 0.008584 0.000300 NO Maximum Displacement 0.609337 0.001800 NO RMS Displacement 0.179727 0.001200 NO Predicted change in Energy=-3.794175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566051 0.518409 0.564954 2 6 0 0.607435 -0.072221 0.811395 3 6 0 1.563549 0.126097 1.968724 4 1 0 2.519228 0.466359 1.530912 5 6 0 1.849757 -1.239735 2.641242 6 1 0 2.175242 -1.981861 1.900054 7 1 0 2.635760 -1.160317 3.399812 8 1 0 0.949653 -1.638296 3.124045 9 14 0 1.157810 1.477890 3.272271 10 6 0 -0.398535 1.053283 4.266273 11 1 0 -0.596793 1.809934 5.034786 12 1 0 -1.280238 1.000013 3.618586 13 1 0 -0.307860 0.083914 4.770166 14 6 0 0.981578 3.183779 2.460885 15 1 0 0.839668 3.955683 3.226724 16 1 0 1.883657 3.446904 1.895504 17 1 0 0.135627 3.236090 1.767986 18 6 0 2.645119 1.564139 4.449264 19 6 0 3.905678 1.979965 3.977666 20 6 0 5.013625 2.058252 4.821898 21 6 0 4.887311 1.722080 6.171476 22 6 0 3.650079 1.307938 6.665349 23 6 0 2.546710 1.230825 5.812036 24 1 0 1.592840 0.905949 6.220835 25 1 0 3.542791 1.044990 7.714940 26 1 0 5.747864 1.783496 6.832867 27 1 0 5.974044 2.383002 4.428935 28 1 0 4.029937 2.252294 2.930647 29 6 0 -1.433199 0.228488 -0.628477 30 1 0 -2.426721 -0.128941 -0.324603 31 1 0 -1.597226 1.131162 -1.233037 32 1 0 -0.983451 -0.532991 -1.274914 33 1 0 -0.955957 1.265952 1.254933 34 1 0 0.944941 -0.821897 0.087280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336655 0.000000 3 C 2.580635 1.514230 0.000000 4 H 3.233378 2.112516 1.104889 0.000000 5 C 3.638430 2.500959 1.549094 2.142844 0.000000 6 H 3.943163 2.699986 2.195990 2.499674 1.098204 7 H 4.594142 3.463807 2.202842 2.480411 1.095234 8 H 3.673919 2.813904 2.196523 3.071027 1.096420 9 Si 3.349905 2.960011 1.921250 2.430840 2.874452 10 C 3.743516 3.770268 3.160408 4.042279 3.599093 11 H 4.652782 4.778044 4.111341 4.877695 4.584227 12 H 3.172802 3.548706 3.401896 4.367964 3.970962 13 H 4.235476 4.066204 3.369277 4.316416 3.307518 14 C 3.618551 3.669106 3.151243 3.257850 4.511512 15 H 4.569017 4.702314 4.095400 4.227539 5.324982 16 H 4.043206 3.897213 3.337003 3.069288 4.745720 17 H 3.053757 3.476002 3.428019 3.661853 4.871738 18 C 5.147138 4.479277 3.064447 3.120536 3.429760 19 C 5.811980 5.011501 3.599756 3.193720 4.047135 20 C 7.185087 6.327524 4.876151 4.425689 5.063796 21 C 7.913348 7.089946 5.590857 5.359056 5.519206 22 C 7.457475 6.740275 5.273391 5.324427 5.091683 23 C 6.142368 5.519522 4.118018 4.348928 4.079625 24 H 6.066299 5.584790 4.323132 4.800709 4.181321 25 H 8.263303 7.584419 6.146606 6.294815 5.816248 26 H 8.986252 8.131779 6.626867 6.345839 6.473398 27 H 7.821758 6.922081 5.531612 4.899776 5.773197 28 H 5.452153 4.648453 3.395450 2.725998 4.126888 29 C 1.503422 2.515521 3.966917 4.510124 4.860509 30 H 2.161589 3.240342 4.609409 5.315989 5.321501 31 H 2.161379 3.238574 4.609981 5.002656 5.702007 32 H 2.159809 2.663815 4.176456 4.597839 4.884960 33 H 1.089458 2.105143 2.855990 3.576650 4.009034 34 H 2.075498 1.095567 2.195723 2.494405 2.741533 6 7 8 9 10 6 H 0.000000 7 H 1.770956 0.000000 8 H 1.765859 1.774111 0.000000 9 Si 3.858500 3.026671 3.126645 0.000000 10 C 4.629840 3.854572 3.219765 1.894872 0.000000 11 H 5.646984 4.684541 4.234704 2.509052 1.096559 12 H 4.877014 4.477714 3.489649 2.508461 1.095325 13 H 4.320968 3.477194 2.693893 2.516951 1.096269 14 C 5.331341 4.742264 4.867566 1.897225 3.114988 15 H 6.228823 5.424883 5.596002 2.498549 3.322309 16 H 5.436592 4.904598 5.314219 2.509852 4.069197 17 H 5.603971 5.314312 5.124565 2.529624 3.360270 18 C 4.392422 2.919605 3.858290 1.898641 3.091648 19 C 4.796555 3.436273 4.749586 2.881049 4.412288 20 C 5.737255 4.246852 5.750047 4.195888 5.532645 21 C 6.270530 4.589097 6.007006 4.730138 5.658380 22 C 5.975446 4.217209 5.339797 4.213463 4.712928 23 C 5.075720 3.397692 4.243552 2.905252 3.330971 24 H 5.229511 3.649014 4.059185 3.034864 2.794207 25 H 6.696634 4.930153 5.916140 5.060914 5.237120 26 H 7.160600 5.489726 6.963251 5.817203 6.700660 27 H 6.314915 4.975775 6.566436 5.035198 6.511865 28 H 4.736041 3.716148 4.966110 2.994249 4.778378 29 C 4.929499 5.891717 4.821233 4.846665 5.070443 30 H 5.436955 6.368966 5.056800 5.326187 5.156291 31 H 5.808501 6.680744 5.756791 5.292281 5.628973 32 H 4.707121 5.945191 4.930459 5.413458 5.793370 33 H 4.557289 4.836085 3.944564 2.929604 3.069872 34 H 2.478973 3.734470 3.144593 3.934272 4.773385 11 12 13 14 15 11 H 0.000000 12 H 1.768811 0.000000 13 H 1.769930 1.763772 0.000000 14 C 3.317178 3.350361 4.074873 0.000000 15 H 3.152260 3.658352 4.323149 1.096578 0.000000 16 H 4.322891 4.355056 4.937218 1.096648 1.766612 17 H 3.639003 3.229463 4.375611 1.094751 1.772400 18 C 3.303519 4.051751 3.318754 3.056836 3.236315 19 C 4.628029 5.289893 4.687960 3.507157 3.723949 20 C 5.619944 6.494655 5.676168 4.806100 4.854559 21 C 5.601355 6.713962 5.624683 5.582096 5.481237 22 C 4.576751 5.803930 4.555791 5.321390 5.170407 23 C 3.289543 4.417015 3.247994 4.182568 4.125855 24 H 2.649225 3.877515 2.528407 4.438397 4.339682 25 H 4.990443 6.328013 4.941950 6.224092 5.993587 26 H 6.594579 7.767862 6.619299 6.617590 6.466302 27 H 6.623546 7.429262 6.698101 5.425788 5.502768 28 H 5.101932 5.499039 5.186731 3.221930 3.628638 29 C 5.939116 4.319281 5.516578 4.910097 5.824129 30 H 5.985894 4.258838 5.521916 5.509044 6.321817 31 H 6.383354 4.863735 6.228775 4.950609 5.814279 32 H 6.741744 5.136586 6.113917 5.624225 6.613373 33 H 3.835649 2.400570 3.764851 2.981011 3.787728 34 H 5.812168 4.554218 4.931473 4.656263 5.717732 16 17 18 19 20 16 H 0.000000 17 H 1.765308 0.000000 18 C 3.262869 4.035123 0.000000 19 C 3.252057 4.546847 1.408661 0.000000 20 C 4.504313 5.874397 2.448025 1.395136 0.000000 21 C 5.502807 6.652928 2.831676 2.417212 1.396542 22 C 5.517866 6.328768 2.446757 2.782192 2.412580 23 C 4.548611 5.117494 1.406389 2.402690 2.784005 24 H 5.024889 5.232675 2.163092 3.396253 3.871253 25 H 6.510588 7.195550 3.426365 3.869507 3.399963 26 H 6.486646 7.698068 3.918765 3.403590 2.158378 27 H 4.927619 6.472675 3.428220 2.155046 1.087330 28 H 2.665545 4.181541 2.167366 1.088968 2.140590 29 C 5.265948 4.153302 6.648315 7.265523 8.638065 30 H 6.024525 4.718898 7.167976 7.940799 9.307472 31 H 5.221779 4.054583 7.104470 7.625866 9.012496 32 H 5.840498 4.971675 7.094412 7.603165 8.935915 33 H 3.637347 2.310027 4.822905 5.617703 6.999064 34 H 4.730066 4.466209 5.254586 5.634846 6.875031 21 22 23 24 25 21 C 0.000000 22 C 1.395051 0.000000 23 C 2.418459 1.396966 0.000000 24 H 3.394414 2.142760 1.087441 0.000000 25 H 2.156030 1.087333 2.155866 2.460486 0.000000 26 H 1.087089 2.157527 3.405134 4.290560 2.487126 27 H 2.157373 3.399725 3.871318 4.958582 4.301058 28 H 3.393994 3.870931 3.397906 4.310154 4.958262 29 C 9.403139 8.955715 7.637051 7.518573 9.748834 30 H 9.955923 9.372916 8.015130 7.750524 10.082036 31 H 9.860285 9.484195 8.174055 8.110946 10.319568 32 H 9.746790 9.375841 8.111592 8.055685 10.187952 33 H 7.650113 7.105627 5.747790 5.593402 7.875230 34 H 7.683199 7.424619 6.289050 6.405132 8.271353 26 27 28 29 30 26 H 0.000000 27 H 2.487862 0.000000 28 H 4.289332 2.457947 0.000000 29 C 10.471742 9.224239 6.827079 0.000000 30 H 11.032255 9.973908 7.612842 1.098719 0.000000 31 H 10.928619 9.536727 7.089299 1.098734 1.761015 32 H 10.789478 9.457465 7.111864 1.095447 1.774648 33 H 8.736271 7.703701 5.351638 2.202572 2.569787 34 H 8.680962 7.376532 5.201210 2.696510 3.466691 31 32 33 34 31 H 0.000000 32 H 1.774226 0.000000 33 H 2.572817 3.104364 0.000000 34 H 3.467029 2.378600 3.055478 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2776396 0.3040693 0.2984373 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0980510947 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000017 0.000002 0.000010 Rot= 1.000000 -0.000001 -0.000002 -0.000002 Ang= 0.00 deg. B after Tr= 0.031514 -0.027355 -0.012165 Rot= 0.999996 0.002306 0.001344 -0.000033 Ang= 0.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938126930 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395738 -0.000606620 0.000430705 2 6 0.000667392 0.000785709 -0.000681032 3 6 -0.000510106 0.000598527 0.000315768 4 1 0.000245827 -0.000773516 -0.000067031 5 6 -0.000001930 0.000004277 -0.000002293 6 1 0.000002107 0.000002071 -0.000004772 7 1 0.000002336 0.000000994 -0.000006183 8 1 0.000001087 0.000000117 -0.000004376 9 14 -0.000000121 0.000001244 0.000003258 10 6 0.000000173 -0.000004997 0.000001215 11 1 -0.000001160 -0.000003825 -0.000000434 12 1 -0.000001191 -0.000001476 -0.000002162 13 1 -0.000001370 -0.000003640 -0.000000837 14 6 0.000002439 -0.000000909 0.000001044 15 1 -0.000002337 -0.000000527 0.000005939 16 1 -0.000000035 0.000002169 0.000003282 17 1 -0.000003078 0.000001766 0.000004446 18 6 -0.000005974 -0.000004100 0.000012708 19 6 -0.000004582 -0.000005064 -0.000002043 20 6 0.000004223 -0.000001587 0.000008039 21 6 -0.000000996 -0.000002671 0.000000221 22 6 -0.000000181 -0.000003363 0.000001625 23 6 -0.000003057 -0.000003830 -0.000005031 24 1 -0.000000724 -0.000002735 -0.000000683 25 1 -0.000001429 -0.000005838 0.000000009 26 1 -0.000000851 -0.000003581 0.000002653 27 1 -0.000001384 0.000000454 0.000003598 28 1 -0.000001394 0.000001646 -0.000003310 29 6 0.000001404 0.000005596 -0.000002535 30 1 0.000001995 0.000003729 -0.000002661 31 1 0.000001088 0.000004980 0.000000265 32 1 0.000002642 0.000004900 -0.000003635 33 1 0.000001242 0.000004650 -0.000000861 34 1 0.000003682 0.000005447 -0.000004896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785709 RMS 0.000188365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637088 RMS 0.000076979 Search for a local minimum. Step number 14 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00035 0.00137 0.00253 0.00299 Eigenvalues --- 0.00558 0.01046 0.01222 0.01999 0.02033 Eigenvalues --- 0.02090 0.02134 0.02155 0.02422 0.02507 Eigenvalues --- 0.02621 0.02635 0.02754 0.02971 0.03088 Eigenvalues --- 0.03389 0.03547 0.03938 0.04254 0.04723 Eigenvalues --- 0.05067 0.05165 0.05234 0.05410 0.05643 Eigenvalues --- 0.07028 0.07128 0.08326 0.09435 0.11230 Eigenvalues --- 0.11446 0.12082 0.12334 0.12656 0.13127 Eigenvalues --- 0.13286 0.13631 0.14006 0.14507 0.14793 Eigenvalues --- 0.14896 0.15414 0.15502 0.15654 0.15970 Eigenvalues --- 0.15990 0.16083 0.16317 0.16771 0.17050 Eigenvalues --- 0.17296 0.17685 0.18766 0.19225 0.19484 Eigenvalues --- 0.20060 0.21801 0.22090 0.22571 0.23965 Eigenvalues --- 0.28599 0.31998 0.32116 0.33440 0.33616 Eigenvalues --- 0.33753 0.33784 0.33891 0.33951 0.33978 Eigenvalues --- 0.34040 0.34122 0.34259 0.34347 0.34402 Eigenvalues --- 0.34615 0.35022 0.35129 0.35135 0.35172 Eigenvalues --- 0.35250 0.35653 0.36143 0.37907 0.41482 Eigenvalues --- 0.42262 0.45818 0.46328 0.52400 0.60202 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.12078664D-06 EMin= 3.38419493D-05 Quartic linear search produced a step of -0.34619. Iteration 1 RMS(Cart)= 0.06188090 RMS(Int)= 0.00134192 Iteration 2 RMS(Cart)= 0.00224989 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52591 0.00000 0.00000 0.00003 0.00003 2.52594 R2 2.84105 0.00000 0.00000 -0.00002 -0.00002 2.84103 R3 2.05878 0.00000 0.00000 -0.00003 -0.00003 2.05875 R4 2.86148 -0.00001 -0.00001 -0.00015 -0.00016 2.86132 R5 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R6 2.08794 0.00000 0.00000 0.00016 0.00016 2.08810 R7 2.92736 -0.00001 -0.00001 0.00001 0.00000 2.92736 R8 3.63064 0.00000 0.00000 -0.00020 -0.00020 3.63043 R9 2.07530 0.00000 0.00000 0.00004 0.00004 2.07534 R10 2.06969 0.00000 0.00000 -0.00006 -0.00006 2.06963 R11 2.07193 0.00000 0.00000 -0.00011 -0.00011 2.07183 R12 3.58079 0.00000 0.00001 -0.00005 -0.00004 3.58075 R13 3.58524 0.00000 -0.00001 0.00024 0.00023 3.58546 R14 3.58791 -0.00001 0.00000 -0.00012 -0.00012 3.58779 R15 2.07220 0.00000 0.00000 0.00005 0.00005 2.07224 R16 2.06986 0.00000 0.00000 0.00000 0.00001 2.06987 R17 2.07165 0.00000 0.00000 -0.00005 -0.00005 2.07160 R18 2.07223 0.00000 0.00000 0.00005 0.00005 2.07228 R19 2.07236 0.00000 0.00000 0.00011 0.00011 2.07247 R20 2.06878 0.00000 0.00000 0.00011 0.00011 2.06889 R21 2.66198 0.00000 0.00000 0.00006 0.00006 2.66205 R22 2.65769 -0.00001 -0.00001 -0.00024 -0.00025 2.65745 R23 2.63642 0.00001 0.00001 -0.00019 -0.00018 2.63624 R24 2.05785 0.00001 0.00000 0.00016 0.00016 2.05801 R25 2.63908 0.00000 -0.00001 0.00026 0.00025 2.63933 R26 2.05476 0.00000 0.00000 -0.00003 -0.00003 2.05473 R27 2.63627 0.00000 0.00000 -0.00010 -0.00010 2.63616 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63988 0.00000 0.00000 0.00012 0.00012 2.64001 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05497 0.00000 0.00000 -0.00008 -0.00008 2.05489 R32 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R33 2.07631 0.00000 0.00000 -0.00005 -0.00005 2.07626 R34 2.07009 0.00000 0.00000 0.00001 0.00001 2.07011 A1 2.17429 0.00000 0.00000 0.00023 0.00023 2.17452 A2 2.09512 0.00000 -0.00001 -0.00031 -0.00031 2.09481 A3 2.01378 0.00000 0.00000 0.00008 0.00008 2.01386 A4 2.26189 0.00000 -0.00001 -0.00073 -0.00074 2.26116 A5 2.03864 0.00000 0.00000 0.00038 0.00039 2.03903 A6 1.98260 0.00000 0.00000 0.00034 0.00034 1.98295 A7 1.85837 0.00000 0.00000 -0.00109 -0.00109 1.85728 A8 1.91028 -0.00008 -0.00001 -0.00042 -0.00043 1.90985 A9 2.06846 0.00007 0.00000 -0.00029 -0.00029 2.06817 A10 1.85849 -0.00023 0.00000 -0.00058 -0.00058 1.85791 A11 1.80785 0.00021 0.00000 0.00141 0.00141 1.80925 A12 1.94424 0.00001 0.00001 0.00090 0.00091 1.94515 A13 1.93647 0.00000 0.00001 -0.00011 -0.00010 1.93636 A14 1.94910 0.00000 0.00000 -0.00022 -0.00022 1.94888 A15 1.93906 0.00000 -0.00001 0.00000 -0.00001 1.93905 A16 1.87942 0.00000 0.00000 -0.00001 -0.00002 1.87941 A17 1.87010 0.00000 0.00000 0.00012 0.00012 1.87022 A18 1.88655 0.00000 0.00000 0.00025 0.00025 1.88680 A19 1.95165 0.00000 0.00001 0.00120 0.00121 1.95285 A20 1.94131 0.00000 0.00000 -0.00107 -0.00107 1.94023 A21 1.86203 0.00000 0.00000 -0.00045 -0.00046 1.86157 A22 1.92787 0.00000 0.00000 0.00030 0.00030 1.92817 A23 1.90540 0.00000 0.00000 0.00041 0.00041 1.90581 A24 1.87238 0.00000 0.00000 -0.00046 -0.00046 1.87193 A25 1.94069 0.00000 0.00000 0.00088 0.00089 1.94158 A26 1.94106 0.00000 0.00001 -0.00009 -0.00008 1.94098 A27 1.95123 0.00000 0.00000 -0.00072 -0.00072 1.95051 A28 1.87805 0.00000 0.00000 -0.00124 -0.00125 1.87680 A29 1.87860 0.00000 0.00000 0.00005 0.00005 1.87865 A30 1.87064 0.00000 0.00000 0.00111 0.00111 1.87175 A31 1.92439 0.00000 0.00001 -0.00021 -0.00020 1.92419 A32 1.93887 0.00000 0.00000 -0.00227 -0.00227 1.93660 A33 1.96647 0.00000 0.00000 0.00134 0.00134 1.96781 A34 1.87299 0.00000 -0.00001 -0.00042 -0.00043 1.87256 A35 1.88430 0.00000 0.00000 0.00034 0.00034 1.88464 A36 1.87325 0.00000 0.00000 0.00123 0.00123 1.87448 A37 2.10234 -0.00001 0.00001 -0.00038 -0.00038 2.10197 A38 2.13543 0.00001 -0.00001 0.00017 0.00015 2.13558 A39 2.04539 0.00000 0.00000 0.00016 0.00016 2.04555 A40 2.12308 0.00000 0.00000 0.00009 0.00009 2.12317 A41 2.09188 0.00000 0.00000 -0.00031 -0.00031 2.09157 A42 2.06822 0.00000 0.00000 0.00023 0.00023 2.06845 A43 2.09375 0.00000 0.00000 -0.00018 -0.00018 2.09357 A44 2.09385 0.00000 0.00000 0.00013 0.00013 2.09397 A45 2.09559 0.00000 0.00000 0.00005 0.00005 2.09564 A46 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 A47 2.09757 0.00000 0.00000 -0.00008 -0.00008 2.09749 A48 2.09838 0.00000 0.00000 0.00007 0.00007 2.09845 A49 2.09511 0.00000 0.00000 0.00014 0.00014 2.09525 A50 2.09558 0.00000 0.00000 -0.00007 -0.00007 2.09551 A51 2.09249 0.00000 0.00000 -0.00006 -0.00006 2.09243 A52 2.12180 0.00000 0.00000 -0.00022 -0.00021 2.12158 A53 2.09030 0.00000 -0.00001 0.00028 0.00027 2.09058 A54 2.07108 0.00000 0.00001 -0.00007 -0.00006 2.07103 A55 1.94416 0.00000 0.00000 -0.00005 -0.00005 1.94411 A56 1.94385 0.00000 0.00000 -0.00003 -0.00003 1.94382 A57 1.94516 0.00000 0.00000 0.00007 0.00007 1.94524 A58 1.85923 0.00000 0.00000 0.00005 0.00005 1.85927 A59 1.88423 0.00000 0.00000 -0.00007 -0.00007 1.88415 A60 1.88355 0.00000 0.00000 0.00003 0.00003 1.88358 D1 -3.13700 0.00016 0.00000 0.00094 0.00094 -3.13606 D2 -0.00647 -0.00016 0.00000 -0.00007 -0.00008 -0.00654 D3 0.00225 0.00017 0.00000 0.00110 0.00109 0.00335 D4 3.13279 -0.00016 -0.00001 0.00008 0.00008 3.13287 D5 2.10772 0.00000 0.00000 -0.00069 -0.00069 2.10703 D6 -2.10244 0.00000 0.00000 -0.00068 -0.00068 -2.10313 D7 0.00210 0.00000 0.00000 -0.00061 -0.00061 0.00149 D8 -1.03163 0.00000 0.00000 -0.00084 -0.00084 -1.03247 D9 1.04139 0.00000 0.00000 -0.00083 -0.00083 1.04056 D10 -3.13725 0.00000 0.00000 -0.00076 -0.00076 -3.13801 D11 -2.09440 -0.00064 0.00000 0.00000 0.00000 -2.09440 D12 2.18646 -0.00033 0.00001 0.00146 0.00146 2.18793 D13 -0.06869 -0.00033 -0.00001 0.00082 0.00082 -0.06787 D14 1.05797 -0.00032 0.00000 0.00099 0.00099 1.05896 D15 -0.94435 -0.00001 0.00001 0.00244 0.00245 -0.94190 D16 3.08368 -0.00001 0.00000 0.00181 0.00181 3.08549 D17 0.91601 -0.00006 0.00000 -0.00400 -0.00401 0.91200 D18 3.01292 -0.00006 0.00000 -0.00424 -0.00424 3.00868 D19 -1.16249 -0.00006 0.00000 -0.00408 -0.00408 -1.16657 D20 -1.08624 0.00009 0.00000 -0.00222 -0.00222 -1.08846 D21 1.01068 0.00009 0.00000 -0.00246 -0.00246 1.00822 D22 3.11845 0.00009 0.00000 -0.00229 -0.00229 3.11616 D23 -3.04572 -0.00003 0.00000 -0.00399 -0.00399 -3.04972 D24 -0.94881 -0.00003 0.00000 -0.00423 -0.00423 -0.95304 D25 1.15897 -0.00003 0.00000 -0.00407 -0.00407 1.15490 D26 1.16172 -0.00008 0.00000 -0.00271 -0.00270 1.15902 D27 -1.00281 -0.00008 0.00000 -0.00319 -0.00319 -1.00599 D28 -3.03937 -0.00008 0.00000 -0.00180 -0.00180 -3.04117 D29 -3.06894 0.00011 0.00000 -0.00320 -0.00320 -3.07214 D30 1.04973 0.00011 0.00000 -0.00369 -0.00369 1.04604 D31 -0.98684 0.00011 0.00000 -0.00230 -0.00230 -0.98914 D32 -1.07768 -0.00004 0.00000 -0.00273 -0.00272 -1.08040 D33 3.04098 -0.00004 0.00000 -0.00321 -0.00321 3.03778 D34 1.00442 -0.00004 0.00000 -0.00182 -0.00182 1.00260 D35 3.10014 0.00000 0.00000 0.00660 0.00660 3.10674 D36 -1.09041 0.00000 0.00000 0.00556 0.00556 -1.08486 D37 0.99992 0.00000 0.00000 0.00642 0.00642 1.00634 D38 -1.01101 0.00000 0.00000 0.00631 0.00630 -1.00470 D39 1.08163 0.00000 0.00000 0.00526 0.00526 1.08689 D40 -3.11122 0.00000 0.00000 0.00612 0.00612 -3.10510 D41 1.04383 0.00000 0.00000 0.00618 0.00617 1.05000 D42 3.13646 0.00000 0.00000 0.00513 0.00513 -3.14159 D43 -1.05639 0.00000 0.00000 0.00599 0.00599 -1.05040 D44 -3.05340 0.00000 0.00000 -0.00851 -0.00851 -3.06191 D45 -0.97926 0.00000 0.00000 -0.01061 -0.01060 -0.98987 D46 1.12330 0.00000 0.00000 -0.00971 -0.00971 1.11359 D47 1.05183 0.00000 0.00000 -0.00951 -0.00951 1.04232 D48 3.12597 0.00000 0.00000 -0.01160 -0.01161 3.11437 D49 -1.05465 0.00000 -0.00001 -0.01070 -0.01071 -1.06536 D50 -1.02318 0.00000 0.00000 -0.00990 -0.00990 -1.03308 D51 1.05096 0.00000 0.00000 -0.01200 -0.01200 1.03896 D52 -3.12966 0.00000 -0.00001 -0.01110 -0.01111 -3.14077 D53 1.12777 -0.00001 0.00000 -0.09429 -0.09430 1.03347 D54 -2.02058 -0.00001 0.00000 -0.10256 -0.10256 -2.12314 D55 -3.04355 0.00000 0.00000 -0.09289 -0.09289 -3.13644 D56 0.09128 0.00000 0.00000 -0.10116 -0.10115 -0.00987 D57 -0.95411 0.00000 0.00000 -0.09257 -0.09256 -1.04668 D58 2.18072 0.00000 0.00000 -0.10083 -0.10083 2.07990 D59 3.13645 0.00000 0.00000 -0.00911 -0.00911 3.12734 D60 -0.00207 0.00000 0.00000 -0.01067 -0.01067 -0.01274 D61 0.00127 0.00000 0.00000 -0.00126 -0.00126 0.00001 D62 -3.13725 0.00000 0.00000 -0.00282 -0.00282 -3.14007 D63 -3.13472 0.00000 0.00000 0.00945 0.00945 -3.12526 D64 0.00497 0.00000 0.00000 0.01020 0.01021 0.01518 D65 0.00033 0.00000 0.00000 0.00144 0.00144 0.00177 D66 3.14002 0.00000 0.00000 0.00219 0.00219 -3.14097 D67 -0.00207 0.00000 0.00000 0.00021 0.00021 -0.00186 D68 -3.14134 0.00000 0.00000 -0.00021 -0.00021 -3.14155 D69 3.13650 0.00000 0.00000 0.00175 0.00175 3.13825 D70 -0.00277 0.00000 0.00000 0.00133 0.00133 -0.00145 D71 0.00122 0.00000 0.00000 0.00071 0.00071 0.00193 D72 -3.13968 0.00000 0.00000 -0.00017 -0.00017 -3.13985 D73 3.14049 0.00000 0.00000 0.00113 0.00113 -3.14156 D74 -0.00041 0.00000 0.00000 0.00026 0.00026 -0.00016 D75 0.00035 0.00000 0.00000 -0.00053 -0.00053 -0.00018 D76 -3.14088 0.00000 0.00000 -0.00150 -0.00150 3.14081 D77 3.14125 0.00000 0.00000 0.00034 0.00034 -3.14159 D78 0.00002 0.00000 0.00000 -0.00062 -0.00062 -0.00060 D79 -0.00114 0.00000 0.00000 -0.00057 -0.00057 -0.00171 D80 -3.14085 0.00000 0.00000 -0.00132 -0.00132 3.14102 D81 3.14009 0.00000 0.00000 0.00039 0.00039 3.14048 D82 0.00038 0.00000 0.00000 -0.00035 -0.00035 0.00003 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.329966 0.001800 NO RMS Displacement 0.062092 0.001200 NO Predicted change in Energy=-1.202917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566975 0.525421 0.565343 2 6 0 0.614778 -0.053891 0.798887 3 6 0 1.572153 0.140633 1.955707 4 1 0 2.521455 0.499255 1.518463 5 6 0 1.879475 -1.231166 2.606403 6 1 0 2.208570 -1.958502 1.852234 7 1 0 2.669987 -1.152976 3.360357 8 1 0 0.987715 -1.647418 3.089635 9 14 0 1.152369 1.467908 3.279681 10 6 0 -0.397185 1.012092 4.270421 11 1 0 -0.606802 1.758515 5.045926 12 1 0 -1.278471 0.952813 3.622684 13 1 0 -0.291597 0.039607 4.765269 14 6 0 0.956036 3.182938 2.492250 15 1 0 0.797434 3.941067 3.268542 16 1 0 1.859765 3.466575 1.939451 17 1 0 0.115069 3.234000 1.793125 18 6 0 2.641282 1.554772 4.454497 19 6 0 3.919848 1.883512 3.962951 20 6 0 5.027941 1.970939 4.805935 21 6 0 4.883664 1.731827 6.174404 22 6 0 3.628667 1.404211 6.687887 23 6 0 2.525157 1.316944 5.835626 24 1 0 1.557607 1.059436 6.259860 25 1 0 3.507724 1.215796 7.751921 26 1 0 5.744370 1.800550 6.834868 27 1 0 6.002531 2.226841 4.397344 28 1 0 4.058412 2.077684 2.900343 29 6 0 -1.435900 0.241059 -0.628117 30 1 0 -2.423349 -0.133270 -0.324766 31 1 0 -1.614215 1.149881 -1.219224 32 1 0 -0.979593 -0.505574 -1.287163 33 1 0 -0.962708 1.258808 1.267073 34 1 0 0.958661 -0.789658 0.063594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336669 0.000000 3 C 2.580124 1.514147 0.000000 4 H 3.232262 2.111677 1.104973 0.000000 5 C 3.638219 2.500510 1.549092 2.142454 0.000000 6 H 3.940762 2.697639 2.195928 2.499974 1.098222 7 H 4.594240 3.463091 2.202659 2.478811 1.095203 8 H 3.675642 2.815305 2.196472 3.070691 1.096364 9 Si 3.348441 2.959598 1.921142 2.431990 2.875237 10 C 3.740760 3.769873 3.161587 4.044098 3.603379 11 H 4.647336 4.776444 4.112766 4.880033 4.590320 12 H 3.168000 3.545656 3.400662 4.367252 3.971802 13 H 4.236889 4.069699 3.373042 4.320450 3.314984 14 C 3.618692 3.668923 3.150095 3.255910 4.511107 15 H 4.564597 4.700240 4.094756 4.228604 5.325527 16 H 4.053101 3.904429 3.338394 3.069210 4.744890 17 H 3.051071 3.471087 3.423222 3.653075 4.869524 18 C 5.145678 4.478616 3.063785 3.122302 3.428885 19 C 5.789623 4.968735 3.546594 3.138024 3.962899 20 C 7.167652 6.295426 4.839038 4.388143 5.000426 21 C 7.913687 7.092839 5.594230 5.364424 5.525858 22 C 7.474037 6.774210 5.312195 5.363563 5.163661 23 C 6.161467 5.558551 4.164817 4.393919 4.163851 24 H 6.101356 5.652491 4.401153 4.870693 4.324142 25 H 8.290157 7.637142 6.204717 6.351548 5.925806 26 H 8.986989 8.135401 6.630908 6.351749 6.481407 27 H 7.793425 6.868662 5.471938 4.836362 5.671408 28 H 5.408877 4.562713 3.290287 2.600628 3.972739 29 C 1.503409 2.515674 3.966688 4.509449 4.860172 30 H 2.161548 3.240232 4.608645 5.314947 5.320847 31 H 2.161329 3.238865 4.609957 5.002200 5.701813 32 H 2.159857 2.664139 4.176745 4.597668 4.884732 33 H 1.089443 2.104955 2.854829 3.574843 4.008962 34 H 2.075752 1.095565 2.195884 2.494046 2.740202 6 7 8 9 10 6 H 0.000000 7 H 1.770935 0.000000 8 H 1.765905 1.774204 0.000000 9 Si 3.859204 3.029638 3.125458 0.000000 10 C 4.632711 3.863066 3.222607 1.894849 0.000000 11 H 5.651743 4.696304 4.239097 2.509732 1.096583 12 H 4.875418 4.482575 3.490121 2.508377 1.095327 13 H 4.327707 3.488125 2.700082 2.516357 1.096244 14 C 5.330372 4.742509 4.867259 1.897346 3.115393 15 H 6.229137 5.428090 5.594586 2.498523 3.318098 16 H 5.436978 4.900580 5.313786 2.508245 4.068382 17 H 5.598957 5.313133 5.125495 2.530795 3.366940 18 C 4.393416 2.920594 3.853720 1.898579 3.092033 19 C 4.705813 3.338493 4.671997 2.880716 4.414826 20 C 5.666896 4.172348 5.688728 4.195540 5.535175 21 C 6.281386 4.597969 6.009452 4.729866 5.659552 22 C 6.058717 4.304734 5.406893 4.213310 4.712259 23 C 5.166836 3.499778 4.323384 2.905201 3.329097 24 H 5.381345 3.813041 4.207394 3.035215 2.789501 25 H 6.824242 5.059518 6.023733 5.060849 5.235518 26 H 7.173493 5.499762 6.967139 5.816913 6.701996 27 H 6.195871 4.858432 6.470577 5.034801 6.515220 28 H 4.561934 3.546336 4.831293 2.993461 4.781730 29 C 4.926700 5.891482 4.823063 4.845119 5.066468 30 H 5.433734 6.368830 5.058274 5.323680 5.151013 31 H 5.805995 6.680576 5.758575 5.291056 5.624620 32 H 4.704380 5.944577 4.932593 5.412574 5.790445 33 H 4.555271 4.836839 3.946142 2.927091 3.066070 34 H 2.475420 3.732195 3.145397 3.934126 4.773051 11 12 13 14 15 11 H 0.000000 12 H 1.768025 0.000000 13 H 1.769963 1.764473 0.000000 14 C 3.315524 3.353261 4.074768 0.000000 15 H 3.145554 3.655744 4.318284 1.096606 0.000000 16 H 4.318751 4.358990 4.935354 1.096706 1.766401 17 H 3.644019 3.239299 4.382142 1.094810 1.772688 18 C 3.307771 4.052003 3.315733 3.056369 3.240473 19 C 4.656074 5.291928 4.666902 3.554666 3.803315 20 C 5.643851 6.496730 5.659434 4.837613 4.913469 21 C 5.605300 6.714912 5.624286 5.575862 5.479237 22 C 4.556399 5.803381 4.574612 5.283010 5.113066 23 C 3.260028 4.415574 3.272822 4.137903 4.057212 24 H 2.578180 3.874197 2.587162 4.366466 4.222516 25 H 4.954420 6.326723 4.973767 6.168055 5.905376 26 H 6.598444 7.768982 6.619446 6.610406 6.463178 27 H 6.657573 7.432108 6.673486 5.478194 5.595158 28 H 5.144863 5.501766 5.153085 3.318564 3.773823 29 C 5.931681 4.312851 5.517121 4.910468 5.819089 30 H 5.976874 4.251198 5.521114 5.509360 6.315499 31 H 6.374749 4.857534 6.228658 4.951217 5.809202 32 H 6.735955 5.130577 6.115758 5.624566 6.609455 33 H 3.828330 2.396298 3.764866 2.980757 3.781335 34 H 5.810980 4.550614 4.935238 4.656167 5.716419 16 17 18 19 20 16 H 0.000000 17 H 1.766201 0.000000 18 C 3.254414 4.035401 0.000000 19 C 3.293111 4.583482 1.408694 0.000000 20 C 4.526698 5.899887 2.448029 1.395040 0.000000 21 C 5.485265 6.647678 2.831555 2.417120 1.396673 22 C 5.470832 6.296999 2.446555 2.782048 2.412653 23 C 4.499315 5.081875 1.406259 2.402722 2.784223 24 H 4.954952 5.173139 2.163110 3.396333 3.871428 25 H 6.447215 7.147763 3.426169 3.869365 3.400020 26 H 6.467681 7.691748 3.918638 3.403479 2.158442 27 H 4.974001 6.516021 3.428256 2.155026 1.087317 28 H 2.772432 4.255931 2.167277 1.089054 2.140715 29 C 5.278046 4.150375 6.646971 7.242900 8.619899 30 H 6.035779 4.718849 7.165286 7.917580 9.288353 31 H 5.235727 4.050707 7.103823 7.617021 9.005272 32 H 5.852432 4.966979 7.093830 7.568088 8.907830 33 H 3.645913 2.310783 4.820375 5.612252 6.994180 34 H 4.737758 4.460129 5.254293 5.578482 6.831525 21 22 23 24 25 21 C 0.000000 22 C 1.394996 0.000000 23 C 2.418564 1.397032 0.000000 24 H 3.394417 2.142748 1.087400 0.000000 25 H 2.155937 1.087335 2.155888 2.460417 0.000000 26 H 1.087084 2.157518 3.405244 4.290556 2.487068 27 H 2.157509 3.399785 3.871524 4.958745 4.301101 28 H 3.394132 3.870883 3.397864 4.310129 4.958218 29 C 9.403912 8.973666 7.656859 7.554803 9.778270 30 H 9.955411 9.389784 8.033758 7.786389 10.110909 31 H 9.860366 9.490780 8.181273 8.124367 10.330540 32 H 9.749806 9.406634 8.144874 8.114444 10.237391 33 H 7.647595 7.105427 5.748066 5.596397 7.876539 34 H 7.688012 7.471496 6.340981 6.493966 8.344456 26 27 28 29 30 26 H 0.000000 27 H 2.487951 0.000000 28 H 4.289493 2.458222 0.000000 29 C 10.473034 9.193957 6.783118 0.000000 30 H 11.032300 9.943032 7.569865 1.098726 0.000000 31 H 10.928886 9.524731 7.071799 1.098709 1.761031 32 H 10.793390 9.409025 7.042011 1.095454 1.774613 33 H 8.733769 7.697417 5.343199 2.202605 2.570078 34 H 8.686907 7.302142 5.086969 2.697177 3.466937 31 32 33 34 31 H 0.000000 32 H 1.774230 0.000000 33 H 2.572547 3.104424 0.000000 34 H 3.468014 2.379511 3.055524 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797462 0.3053828 0.2970616 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1588788626 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000056 -0.001888 0.001148 Rot= 1.000000 0.000404 0.000321 0.000581 Ang= 0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938114318 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394376 -0.000620551 0.000384262 2 6 0.000539501 0.000837878 -0.000621157 3 6 -0.000419091 0.000469154 0.000256467 4 1 0.000213778 -0.000764062 -0.000121014 5 6 -0.000004094 0.000018177 0.000051892 6 1 0.000003384 0.000002906 0.000008036 7 1 -0.000022497 -0.000001946 0.000016619 8 1 0.000014917 -0.000010931 -0.000004635 9 14 0.000047439 0.000000101 -0.000028752 10 6 -0.000008720 -0.000006030 -0.000037918 11 1 -0.000016934 0.000012844 -0.000012482 12 1 0.000000662 -0.000018920 0.000023992 13 1 0.000025045 0.000000322 0.000004658 14 6 -0.000003336 0.000008121 -0.000017262 15 1 -0.000002669 0.000007546 0.000007652 16 1 -0.000012020 -0.000027866 -0.000002765 17 1 0.000004403 0.000022585 0.000025070 18 6 -0.000033124 0.000039635 -0.000041290 19 6 -0.000040561 0.000016033 -0.000001629 20 6 0.000015532 0.000025843 0.000089877 21 6 0.000028845 -0.000044965 -0.000043141 22 6 -0.000000868 -0.000004334 0.000000331 23 6 0.000054384 -0.000022202 -0.000031804 24 1 -0.000007733 -0.000019007 0.000034541 25 1 -0.000006470 0.000008368 0.000006163 26 1 -0.000004658 -0.000007227 0.000008047 27 1 0.000001121 -0.000004957 -0.000000254 28 1 0.000006714 0.000035511 0.000092247 29 6 0.000016918 0.000003306 0.000002623 30 1 0.000005922 0.000008938 -0.000001727 31 1 -0.000005417 0.000010616 -0.000011064 32 1 0.000005847 0.000006845 -0.000002286 33 1 -0.000006051 -0.000008256 -0.000031086 34 1 0.000004206 0.000026525 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837878 RMS 0.000177822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612071 RMS 0.000081291 Search for a local minimum. Step number 15 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 14 15 DE= 1.26D-05 DEPred=-1.20D-06 R=-1.05D+01 Trust test=-1.05D+01 RLast= 2.43D-01 DXMaxT set to 3.51D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00028 0.00077 0.00135 0.00250 0.00294 Eigenvalues --- 0.00357 0.00748 0.01218 0.01899 0.02023 Eigenvalues --- 0.02090 0.02133 0.02155 0.02422 0.02506 Eigenvalues --- 0.02608 0.02634 0.02749 0.02882 0.02984 Eigenvalues --- 0.03384 0.03526 0.03741 0.04244 0.04722 Eigenvalues --- 0.05062 0.05178 0.05233 0.05412 0.05629 Eigenvalues --- 0.07028 0.07128 0.08334 0.09436 0.11243 Eigenvalues --- 0.11502 0.12084 0.12321 0.12677 0.13134 Eigenvalues --- 0.13233 0.13617 0.14001 0.14490 0.14786 Eigenvalues --- 0.14882 0.15391 0.15496 0.15624 0.15967 Eigenvalues --- 0.15988 0.16086 0.16298 0.16742 0.16922 Eigenvalues --- 0.17243 0.17679 0.18766 0.19217 0.19460 Eigenvalues --- 0.20037 0.21786 0.22088 0.22407 0.23771 Eigenvalues --- 0.28394 0.31980 0.32125 0.33428 0.33614 Eigenvalues --- 0.33747 0.33784 0.33888 0.33951 0.33977 Eigenvalues --- 0.34041 0.34125 0.34245 0.34348 0.34394 Eigenvalues --- 0.34615 0.35011 0.35127 0.35135 0.35171 Eigenvalues --- 0.35250 0.35634 0.36113 0.37793 0.41498 Eigenvalues --- 0.42233 0.45818 0.46330 0.52078 0.60186 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.40980374D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.05760 0.94240 Iteration 1 RMS(Cart)= 0.05753085 RMS(Int)= 0.00116069 Iteration 2 RMS(Cart)= 0.00194425 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52594 0.00001 -0.00002 0.00000 -0.00002 2.52592 R2 2.84103 -0.00001 0.00002 -0.00002 0.00000 2.84103 R3 2.05875 -0.00002 0.00003 -0.00001 0.00001 2.05876 R4 2.86132 0.00008 0.00015 0.00005 0.00020 2.86152 R5 2.07032 -0.00002 0.00000 -0.00001 0.00000 2.07032 R6 2.08810 -0.00002 -0.00015 -0.00001 -0.00016 2.08794 R7 2.92736 0.00003 0.00000 -0.00005 -0.00004 2.92732 R8 3.63043 0.00005 0.00019 0.00003 0.00022 3.63065 R9 2.07534 -0.00001 -0.00003 0.00000 -0.00004 2.07530 R10 2.06963 0.00000 0.00005 -0.00001 0.00005 2.06968 R11 2.07183 -0.00001 0.00010 -0.00001 0.00009 2.07192 R12 3.58075 -0.00001 0.00004 0.00000 0.00004 3.58079 R13 3.58546 0.00001 -0.00022 -0.00002 -0.00023 3.58523 R14 3.58779 0.00008 0.00011 0.00004 0.00015 3.58794 R15 2.07224 0.00001 -0.00004 0.00001 -0.00003 2.07221 R16 2.06987 -0.00002 0.00000 -0.00002 -0.00003 2.06984 R17 2.07160 0.00000 0.00004 0.00001 0.00006 2.07166 R18 2.07228 0.00001 -0.00005 0.00001 -0.00004 2.07224 R19 2.07247 -0.00001 -0.00010 0.00000 -0.00011 2.07237 R20 2.06889 -0.00002 -0.00011 0.00000 -0.00011 2.06878 R21 2.66205 0.00000 -0.00006 0.00000 -0.00006 2.66198 R22 2.65745 0.00003 0.00023 -0.00001 0.00022 2.65767 R23 2.63624 0.00006 0.00017 0.00003 0.00020 2.63644 R24 2.05801 -0.00008 -0.00015 0.00000 -0.00015 2.05786 R25 2.63933 -0.00007 -0.00023 -0.00001 -0.00025 2.63908 R26 2.05473 0.00000 0.00002 0.00000 0.00002 2.05475 R27 2.63616 -0.00002 0.00010 -0.00001 0.00009 2.63625 R28 2.05429 0.00000 0.00001 0.00000 0.00001 2.05430 R29 2.64001 0.00001 -0.00012 0.00001 -0.00011 2.63990 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05489 0.00002 0.00007 0.00000 0.00007 2.05496 R32 2.07629 0.00000 -0.00001 -0.00001 -0.00002 2.07627 R33 2.07626 0.00001 0.00004 0.00001 0.00006 2.07631 R34 2.07011 0.00000 -0.00001 0.00000 -0.00002 2.07009 A1 2.17452 -0.00002 -0.00022 -0.00003 -0.00025 2.17426 A2 2.09481 0.00003 0.00030 0.00002 0.00031 2.09512 A3 2.01386 -0.00001 -0.00008 0.00002 -0.00006 2.01380 A4 2.26116 0.00013 0.00069 0.00016 0.00085 2.26201 A5 2.03903 -0.00007 -0.00036 -0.00007 -0.00043 2.03859 A6 1.98295 -0.00006 -0.00032 -0.00009 -0.00041 1.98254 A7 1.85728 -0.00004 0.00103 -0.00007 0.00096 1.85824 A8 1.90985 0.00001 0.00040 0.00014 0.00054 1.91039 A9 2.06817 0.00007 0.00027 -0.00007 0.00020 2.06837 A10 1.85791 -0.00020 0.00055 -0.00010 0.00045 1.85836 A11 1.80925 0.00025 -0.00132 0.00017 -0.00116 1.80809 A12 1.94515 -0.00011 -0.00086 -0.00008 -0.00094 1.94422 A13 1.93636 0.00001 0.00010 0.00005 0.00015 1.93651 A14 1.94888 0.00000 0.00021 -0.00005 0.00015 1.94904 A15 1.93905 0.00002 0.00001 0.00003 0.00004 1.93909 A16 1.87941 0.00000 0.00002 -0.00001 0.00001 1.87942 A17 1.87022 -0.00001 -0.00011 0.00000 -0.00011 1.87011 A18 1.88680 -0.00002 -0.00024 -0.00002 -0.00026 1.88654 A19 1.95285 -0.00007 -0.00114 0.00005 -0.00109 1.95176 A20 1.94023 0.00002 0.00101 -0.00003 0.00098 1.94121 A21 1.86157 0.00007 0.00043 0.00004 0.00047 1.86204 A22 1.92817 0.00003 -0.00028 0.00006 -0.00022 1.92795 A23 1.90581 -0.00004 -0.00039 -0.00013 -0.00052 1.90529 A24 1.87193 -0.00001 0.00043 0.00001 0.00044 1.87237 A25 1.94158 0.00000 -0.00083 -0.00007 -0.00090 1.94068 A26 1.94098 0.00004 0.00008 0.00017 0.00025 1.94123 A27 1.95051 -0.00004 0.00068 -0.00006 0.00062 1.95113 A28 1.87680 -0.00002 0.00118 0.00001 0.00118 1.87798 A29 1.87865 0.00001 -0.00005 -0.00003 -0.00008 1.87857 A30 1.87175 0.00000 -0.00104 -0.00002 -0.00106 1.87069 A31 1.92419 0.00000 0.00019 0.00001 0.00020 1.92439 A32 1.93660 -0.00003 0.00214 -0.00010 0.00204 1.93863 A33 1.96781 0.00003 -0.00127 0.00009 -0.00117 1.96664 A34 1.87256 0.00002 0.00041 0.00001 0.00041 1.87297 A35 1.88464 -0.00002 -0.00032 -0.00002 -0.00034 1.88430 A36 1.87448 0.00000 -0.00116 0.00001 -0.00115 1.87333 A37 2.10197 0.00014 0.00036 0.00001 0.00037 2.10234 A38 2.13558 -0.00004 -0.00014 0.00001 -0.00012 2.13546 A39 2.04555 -0.00009 -0.00015 -0.00003 -0.00018 2.04537 A40 2.12317 0.00004 -0.00008 0.00001 -0.00007 2.12310 A41 2.09157 0.00001 0.00029 0.00001 0.00030 2.09187 A42 2.06845 -0.00005 -0.00021 -0.00001 -0.00023 2.06822 A43 2.09357 0.00002 0.00017 0.00001 0.00017 2.09375 A44 2.09397 -0.00001 -0.00012 -0.00001 -0.00013 2.09385 A45 2.09564 -0.00001 -0.00004 0.00000 -0.00005 2.09559 A46 2.08725 -0.00003 -0.00001 -0.00002 -0.00003 2.08722 A47 2.09749 0.00002 0.00008 0.00001 0.00008 2.09757 A48 2.09845 0.00001 -0.00007 0.00001 -0.00006 2.09839 A49 2.09525 0.00001 -0.00013 0.00001 -0.00012 2.09513 A50 2.09551 -0.00001 0.00007 0.00001 0.00008 2.09558 A51 2.09243 -0.00001 0.00006 -0.00001 0.00005 2.09247 A52 2.12158 0.00005 0.00020 0.00002 0.00022 2.12180 A53 2.09058 0.00001 -0.00026 -0.00001 -0.00026 2.09031 A54 2.07103 -0.00005 0.00006 -0.00001 0.00004 2.07107 A55 1.94411 -0.00001 0.00005 0.00000 0.00004 1.94415 A56 1.94382 0.00001 0.00003 0.00002 0.00005 1.94387 A57 1.94524 0.00000 -0.00007 -0.00001 -0.00008 1.94515 A58 1.85927 0.00000 -0.00004 -0.00001 -0.00005 1.85922 A59 1.88415 0.00001 0.00007 0.00001 0.00008 1.88424 A60 1.88358 0.00000 -0.00003 -0.00001 -0.00004 1.88355 D1 -3.13606 0.00015 -0.00089 -0.00003 -0.00092 -3.13698 D2 -0.00654 -0.00016 0.00007 -0.00012 -0.00005 -0.00659 D3 0.00335 0.00015 -0.00103 0.00004 -0.00100 0.00235 D4 3.13287 -0.00015 -0.00008 -0.00005 -0.00013 3.13274 D5 2.10703 0.00000 0.00065 -0.00003 0.00062 2.10765 D6 -2.10313 0.00000 0.00064 -0.00003 0.00062 -2.10251 D7 0.00149 0.00000 0.00058 -0.00003 0.00055 0.00203 D8 -1.03247 0.00000 0.00079 -0.00009 0.00070 -1.03177 D9 1.04056 0.00000 0.00078 -0.00009 0.00069 1.04125 D10 -3.13801 0.00000 0.00072 -0.00010 0.00062 -3.13739 D11 -2.09440 -0.00061 0.00000 0.00000 0.00000 -2.09440 D12 2.18793 -0.00036 -0.00138 0.00008 -0.00129 2.18663 D13 -0.06787 -0.00028 -0.00077 0.00012 -0.00065 -0.06852 D14 1.05896 -0.00031 -0.00093 0.00009 -0.00085 1.05811 D15 -0.94190 -0.00006 -0.00231 0.00017 -0.00214 -0.94404 D16 3.08549 0.00002 -0.00170 0.00021 -0.00149 3.08399 D17 0.91200 -0.00005 0.00377 0.00022 0.00399 0.91599 D18 3.00868 -0.00004 0.00400 0.00021 0.00421 3.01289 D19 -1.16657 -0.00005 0.00384 0.00017 0.00401 -1.16256 D20 -1.08846 0.00010 0.00209 0.00028 0.00237 -1.08609 D21 1.00822 0.00011 0.00232 0.00027 0.00259 1.01081 D22 3.11616 0.00010 0.00216 0.00023 0.00239 3.11855 D23 -3.04972 -0.00003 0.00376 0.00017 0.00394 -3.04578 D24 -0.95304 -0.00003 0.00399 0.00016 0.00415 -0.94888 D25 1.15490 -0.00004 0.00383 0.00012 0.00395 1.15885 D26 1.15902 -0.00005 0.00255 -0.00021 0.00234 1.16136 D27 -1.00599 -0.00006 0.00300 -0.00030 0.00270 -1.00329 D28 -3.04117 -0.00010 0.00170 -0.00032 0.00138 -3.03979 D29 -3.07214 0.00012 0.00302 -0.00021 0.00281 -3.06933 D30 1.04604 0.00011 0.00347 -0.00030 0.00317 1.04921 D31 -0.98914 0.00008 0.00217 -0.00032 0.00185 -0.98729 D32 -1.08040 -0.00003 0.00257 -0.00026 0.00230 -1.07810 D33 3.03778 -0.00003 0.00302 -0.00036 0.00266 3.04044 D34 1.00260 -0.00007 0.00172 -0.00037 0.00134 1.00394 D35 3.10674 0.00001 -0.00622 0.00277 -0.00345 3.10329 D36 -1.08486 0.00002 -0.00524 0.00285 -0.00239 -1.08724 D37 1.00634 0.00002 -0.00605 0.00291 -0.00314 1.00320 D38 -1.00470 0.00002 -0.00594 0.00281 -0.00313 -1.00783 D39 1.08689 0.00002 -0.00496 0.00289 -0.00207 1.08482 D40 -3.10510 0.00002 -0.00577 0.00295 -0.00282 -3.10792 D41 1.05000 0.00000 -0.00582 0.00279 -0.00303 1.04697 D42 -3.14159 0.00000 -0.00484 0.00286 -0.00198 3.13962 D43 -1.05040 0.00000 -0.00565 0.00292 -0.00273 -1.05313 D44 -3.06191 -0.00004 0.00802 0.00051 0.00853 -3.05338 D45 -0.98987 -0.00004 0.00999 0.00046 0.01045 -0.97941 D46 1.11359 -0.00004 0.00915 0.00047 0.00962 1.12321 D47 1.04232 0.00001 0.00896 0.00043 0.00939 1.05171 D48 3.11437 0.00002 0.01094 0.00038 0.01132 3.12568 D49 -1.06536 0.00001 0.01009 0.00039 0.01048 -1.05488 D50 -1.03308 0.00005 0.00933 0.00054 0.00987 -1.02321 D51 1.03896 0.00005 0.01131 0.00049 0.01180 1.05076 D52 -3.14077 0.00005 0.01047 0.00050 0.01097 -3.12980 D53 1.03347 0.00010 0.08886 -0.00127 0.08760 1.12107 D54 -2.12314 0.00010 0.09665 -0.00129 0.09536 -2.02778 D55 -3.13644 0.00003 0.08754 -0.00126 0.08628 -3.05017 D56 -0.00987 0.00003 0.09533 -0.00129 0.09404 0.08417 D57 -1.04668 0.00004 0.08723 -0.00125 0.08598 -0.96070 D58 2.07990 0.00004 0.09502 -0.00128 0.09374 2.17364 D59 3.12734 0.00002 0.00859 0.00000 0.00859 3.13593 D60 -0.01274 0.00003 0.01005 -0.00005 0.01000 -0.00274 D61 0.00001 0.00002 0.00119 0.00002 0.00121 0.00123 D62 -3.14007 0.00003 0.00266 -0.00003 0.00263 -3.13744 D63 -3.12526 -0.00003 -0.00891 0.00002 -0.00889 -3.13415 D64 0.01518 -0.00001 -0.00962 -0.00002 -0.00964 0.00554 D65 0.00177 -0.00002 -0.00136 0.00000 -0.00136 0.00041 D66 -3.14097 0.00000 -0.00207 -0.00004 -0.00211 3.14010 D67 -0.00186 0.00000 -0.00020 0.00000 -0.00020 -0.00206 D68 -3.14155 0.00000 0.00020 -0.00007 0.00013 -3.14142 D69 3.13825 -0.00001 -0.00165 0.00005 -0.00160 3.13665 D70 -0.00145 -0.00002 -0.00125 -0.00002 -0.00127 -0.00272 D71 0.00193 -0.00002 -0.00067 -0.00004 -0.00071 0.00122 D72 -3.13985 -0.00001 0.00016 0.00000 0.00016 -3.13969 D73 -3.14156 -0.00001 -0.00107 0.00003 -0.00104 3.14058 D74 -0.00016 0.00000 -0.00024 0.00007 -0.00017 -0.00033 D75 -0.00018 0.00002 0.00050 0.00006 0.00057 0.00038 D76 3.14081 0.00002 0.00141 0.00008 0.00149 -3.14089 D77 -3.14159 0.00000 -0.00032 0.00002 -0.00030 3.14129 D78 -0.00060 0.00000 0.00059 0.00003 0.00062 0.00002 D79 -0.00171 0.00000 0.00054 -0.00004 0.00050 -0.00121 D80 3.14102 -0.00001 0.00124 0.00000 0.00124 -3.14092 D81 3.14048 0.00000 -0.00037 -0.00005 -0.00043 3.14006 D82 0.00003 -0.00001 0.00033 -0.00001 0.00032 0.00035 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.307047 0.001800 NO RMS Displacement 0.057709 0.001200 NO Predicted change in Energy=-1.702172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566419 0.518907 0.564966 2 6 0 0.607739 -0.070784 0.810460 3 6 0 1.564185 0.127318 1.967578 4 1 0 2.519298 0.468882 1.529544 5 6 0 1.852246 -1.238824 2.638614 6 1 0 2.178206 -1.979898 1.896583 7 1 0 2.638546 -1.159198 3.396848 8 1 0 0.952860 -1.638863 3.121519 9 14 0 1.157470 1.477334 3.272672 10 6 0 -0.398342 1.050482 4.266547 11 1 0 -0.598820 1.807858 5.033779 12 1 0 -1.279672 0.993999 3.618647 13 1 0 -0.305412 0.082163 4.772055 14 6 0 0.979896 3.183923 2.463056 15 1 0 0.837448 3.954933 3.229702 16 1 0 1.881916 3.448164 1.898098 17 1 0 0.133969 3.236454 1.770141 18 6 0 2.644834 1.563511 4.449624 19 6 0 3.906860 1.973189 3.976567 20 6 0 5.014774 2.051888 4.820817 21 6 0 4.886957 1.722336 6.171886 22 6 0 3.648265 1.314365 6.667208 23 6 0 2.544947 1.236747 5.813861 24 1 0 1.589953 0.916686 6.223819 25 1 0 3.539786 1.056580 7.717956 26 1 0 5.747481 1.784090 6.833286 27 1 0 5.976358 2.371723 4.426676 28 1 0 4.032355 2.240166 2.928314 29 6 0 -1.433685 0.229170 -0.628411 30 1 0 -2.426718 -0.129578 -0.324502 31 1 0 -1.598889 1.132214 -1.232104 32 1 0 -0.983362 -0.531245 -1.275697 33 1 0 -0.956774 1.265503 1.255705 34 1 0 0.945619 -0.819565 0.085598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336657 0.000000 3 C 2.580724 1.514250 0.000000 4 H 3.233352 2.112434 1.104889 0.000000 5 C 3.638623 2.501052 1.549069 2.142722 0.000000 6 H 3.943375 2.700138 2.196001 2.499517 1.098203 7 H 4.594279 3.463845 2.202768 2.480259 1.095229 8 H 3.674254 2.814067 2.196518 3.070944 1.096413 9 Si 3.349933 2.959960 1.921257 2.431058 2.874414 10 C 3.743331 3.770143 3.160538 4.042532 3.599477 11 H 4.651100 4.777186 4.111495 4.878029 4.585500 12 H 3.171657 3.547112 3.400689 4.367181 3.969241 13 H 4.237743 4.068350 3.370834 4.317686 3.309390 14 C 3.618860 3.669154 3.151146 3.257705 4.511375 15 H 4.569237 4.702329 4.095331 4.227493 5.324876 16 H 4.043777 3.897369 3.336735 3.068910 4.745219 17 H 3.054185 3.476100 3.428006 3.661575 4.871841 18 C 5.147224 4.479307 3.064475 3.121032 3.429437 19 C 5.810696 5.008618 3.596026 3.190014 4.040865 20 C 7.184151 6.325398 4.873552 4.423323 5.058891 21 C 7.913603 7.090266 5.591163 5.359878 5.519235 22 C 7.458798 6.742769 5.276267 5.327757 5.096472 23 C 6.143842 5.522357 4.121482 4.352659 4.085398 24 H 6.068838 5.589660 4.328898 4.806290 4.191505 25 H 8.265306 7.588238 6.150884 6.299462 5.823777 26 H 8.986537 8.132154 6.627214 6.346700 6.473494 27 H 7.820081 6.918449 5.527368 4.895451 5.765546 28 H 5.449483 4.642605 3.388068 2.717231 4.115844 29 C 1.503411 2.515499 3.966958 4.510022 4.860638 30 H 2.161573 3.240298 4.609440 5.315893 5.321656 31 H 2.161388 3.238592 4.610077 5.002616 5.702158 32 H 2.159792 2.663772 4.176426 4.597636 4.884995 33 H 1.089450 2.105138 2.856127 3.576684 4.009325 34 H 2.075467 1.095564 2.195691 2.494301 2.741468 6 7 8 9 10 6 H 0.000000 7 H 1.770947 0.000000 8 H 1.765856 1.774098 0.000000 9 Si 3.858494 3.026600 3.126563 0.000000 10 C 4.630176 3.855094 3.220157 1.894872 0.000000 11 H 5.648094 4.686523 4.236075 2.509043 1.096565 12 H 4.875089 4.476370 3.487592 2.508580 1.095312 13 H 4.323054 3.478370 2.696191 2.516877 1.096273 14 C 5.331217 4.741918 4.867603 1.897223 3.115075 15 H 6.228728 5.424594 5.596032 2.498551 3.322358 16 H 5.436143 4.903726 5.313920 2.509671 4.069153 17 H 5.604036 5.314211 5.124989 2.529754 3.360635 18 C 4.392210 2.919165 3.857699 1.898657 3.091543 19 C 4.789726 3.428782 4.743853 2.881057 4.412509 20 C 5.731715 4.240899 5.745294 4.195910 5.532798 21 C 6.270732 4.589056 6.006623 4.730174 5.658277 22 C 5.980978 4.222949 5.344032 4.213489 4.712519 23 C 5.081965 3.404595 4.248833 2.905273 3.330439 24 H 5.240345 3.660684 4.069519 3.034903 2.793230 25 H 6.705406 4.939016 5.923245 5.060930 5.236517 26 H 7.160890 5.489765 6.962917 5.817239 6.700557 27 H 6.305865 4.966784 6.559251 5.035211 6.512152 28 H 4.723481 3.703769 4.956559 2.994238 4.778838 29 C 4.929638 5.891802 4.821526 4.846694 5.070217 30 H 5.437117 6.369102 5.057128 5.326183 5.156024 31 H 5.808646 6.680839 5.757110 5.292412 5.628779 32 H 4.707173 5.945185 4.930647 5.413429 5.793149 33 H 4.557571 4.836320 3.945035 2.929685 3.069732 34 H 2.478974 3.734398 3.144538 3.934217 4.773221 11 12 13 14 15 11 H 0.000000 12 H 1.768764 0.000000 13 H 1.769918 1.763796 0.000000 14 C 3.315798 3.352135 4.074850 0.000000 15 H 3.150792 3.660684 4.322421 1.096583 0.000000 16 H 4.321706 4.356473 4.937002 1.096650 1.766605 17 H 3.637196 3.231711 4.376538 1.094753 1.772403 18 C 3.304880 4.051743 3.316972 3.056829 3.236318 19 C 4.631002 5.290278 4.685297 3.510514 3.729129 20 C 5.622930 6.494952 5.673321 4.808407 4.858320 21 C 5.603244 6.713928 5.622312 5.581826 5.480826 22 C 4.577046 5.803527 4.554282 5.318866 5.166211 23 C 3.289067 4.416515 3.246993 4.179566 4.120918 24 H 2.645962 3.876552 2.529122 4.433495 4.331507 25 H 4.989718 6.327356 4.940988 6.220338 5.987279 26 H 6.596538 7.767820 6.616852 6.617273 6.465817 27 H 6.627177 7.429739 6.694924 5.429559 5.508874 28 H 5.105649 5.499739 5.183876 3.228722 3.638501 29 C 5.937141 4.318122 5.519025 4.910509 5.824464 30 H 5.983815 4.257530 5.524461 5.509518 6.322213 31 H 6.381059 4.863207 6.231020 4.951146 5.814739 32 H 6.740086 5.135053 6.116469 5.624511 6.613604 33 H 3.833553 2.400307 3.766867 2.981396 3.787998 34 H 5.811466 4.552293 4.933667 4.656328 5.717772 16 17 18 19 20 16 H 0.000000 17 H 1.765366 0.000000 18 C 3.262552 4.035197 0.000000 19 C 3.255147 4.549600 1.408661 0.000000 20 C 4.506292 5.876400 2.448042 1.395143 0.000000 21 C 5.502183 6.652729 2.831700 2.417218 1.396542 22 C 5.515206 6.326608 2.446758 2.782170 2.412560 23 C 4.545676 5.115008 1.406376 2.402665 2.783997 24 H 5.020507 5.228428 2.163082 3.396233 3.871240 25 H 6.506839 7.192214 3.426355 3.869484 3.399948 26 H 6.485970 7.697812 3.918789 3.403599 2.158380 27 H 4.931216 6.475991 3.428233 2.155052 1.087329 28 H 2.673011 4.187047 2.167363 1.088973 2.140599 29 C 5.266724 4.153835 6.648400 7.264216 8.637071 30 H 6.025323 4.719620 7.167948 7.939461 9.306391 31 H 5.222815 4.055132 7.104733 7.625665 9.012446 32 H 5.841104 4.972033 7.094443 7.600838 8.934075 33 H 3.637972 2.310630 4.823019 5.617726 6.999130 34 H 4.730256 4.466290 5.254627 5.630991 6.872086 21 22 23 24 25 21 C 0.000000 22 C 1.395042 0.000000 23 C 2.418469 1.396974 0.000000 24 H 3.394408 2.142752 1.087436 0.000000 25 H 2.156023 1.087333 2.155863 2.460459 0.000000 26 H 1.087089 2.157529 3.405148 4.290556 2.487133 27 H 2.157372 3.399707 3.871309 4.958568 4.301047 28 H 3.394003 3.870913 3.397884 4.310137 4.958243 29 C 9.403409 8.957115 7.638559 7.521178 9.750992 30 H 9.956028 9.374135 8.016470 7.752989 10.084011 31 H 9.860705 9.484984 8.174834 8.112087 10.320623 32 H 9.747091 9.378059 8.113975 8.059851 10.191460 33 H 7.650277 7.105852 5.748014 5.593716 7.875493 34 H 7.683639 7.428024 6.292794 6.411513 8.276624 26 27 28 29 30 26 H 0.000000 27 H 2.487864 0.000000 28 H 4.289344 2.457956 0.000000 29 C 10.472050 9.222428 6.824367 0.000000 30 H 11.032388 9.972056 7.610264 1.098716 0.000000 31 H 10.929071 9.536380 7.088549 1.098739 1.761012 32 H 10.789839 9.454205 7.107168 1.095446 1.774651 33 H 8.736439 7.703707 5.351541 2.202571 2.569832 34 H 8.681485 7.371405 5.193353 2.696431 3.466544 31 32 33 34 31 H 0.000000 32 H 1.774224 0.000000 33 H 2.572794 3.104352 0.000000 34 H 3.467030 2.378491 3.055447 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2778471 0.3041446 0.2983396 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0979875926 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000085 0.001946 -0.001145 Rot= 1.000000 -0.000387 -0.000297 -0.000535 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938127038 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382239 -0.000598117 0.000437000 2 6 0.000671761 0.000760546 -0.000671476 3 6 -0.000517938 0.000609074 0.000311012 4 1 0.000244638 -0.000756030 -0.000064698 5 6 -0.000009653 -0.000009851 0.000002065 6 1 0.000000799 0.000002493 -0.000008125 7 1 0.000003872 -0.000001060 -0.000006585 8 1 -0.000001519 0.000000000 -0.000003119 9 14 0.000002917 -0.000000664 0.000004658 10 6 0.000001368 -0.000009958 0.000008201 11 1 0.000000978 -0.000006154 0.000001205 12 1 -0.000003126 0.000003600 -0.000008634 13 1 -0.000003250 -0.000003265 -0.000005189 14 6 0.000002680 0.000003601 0.000001018 15 1 -0.000001354 -0.000002615 0.000005176 16 1 0.000000829 0.000004965 0.000002066 17 1 -0.000004735 -0.000002732 0.000002354 18 6 -0.000002010 -0.000001927 0.000007838 19 6 0.000003821 -0.000004689 0.000000218 20 6 0.000001097 -0.000004029 -0.000003925 21 6 -0.000002116 0.000000846 0.000002773 22 6 -0.000006007 -0.000004304 0.000002655 23 6 -0.000005777 -0.000002143 0.000001750 24 1 0.000000637 -0.000003596 0.000000306 25 1 -0.000000867 -0.000007468 0.000000243 26 1 -0.000001397 -0.000004277 0.000002662 27 1 -0.000001912 0.000002033 0.000003254 28 1 -0.000001792 0.000002655 -0.000004210 29 6 -0.000001479 0.000007739 -0.000007380 30 1 0.000000013 0.000002338 -0.000002874 31 1 0.000002735 0.000003398 0.000003168 32 1 0.000001570 0.000003425 -0.000004071 33 1 0.000000709 0.000010260 0.000000819 34 1 0.000006746 0.000005908 -0.000010155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760546 RMS 0.000186524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627037 RMS 0.000075893 Search for a local minimum. Step number 16 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 14 15 16 DE= -1.27D-05 DEPred=-1.70D-05 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.8970D-01 6.7639D-01 Trust test= 7.47D-01 RLast= 2.25D-01 DXMaxT set to 5.90D-01 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00046 0.00064 0.00105 0.00249 0.00281 Eigenvalues --- 0.00490 0.01043 0.01207 0.01860 0.02042 Eigenvalues --- 0.02070 0.02133 0.02165 0.02192 0.02422 Eigenvalues --- 0.02513 0.02638 0.02708 0.02830 0.02966 Eigenvalues --- 0.03315 0.03570 0.03772 0.04297 0.04732 Eigenvalues --- 0.05009 0.05208 0.05234 0.05431 0.05562 Eigenvalues --- 0.07011 0.07128 0.08134 0.08969 0.11380 Eigenvalues --- 0.11887 0.12096 0.12263 0.12558 0.13149 Eigenvalues --- 0.13162 0.13948 0.14048 0.14327 0.14626 Eigenvalues --- 0.14942 0.15101 0.15583 0.15593 0.15973 Eigenvalues --- 0.15989 0.16116 0.16207 0.16580 0.16847 Eigenvalues --- 0.17162 0.18152 0.18802 0.19216 0.19704 Eigenvalues --- 0.19824 0.21727 0.22101 0.22657 0.23246 Eigenvalues --- 0.28566 0.31933 0.31967 0.33333 0.33594 Eigenvalues --- 0.33733 0.33768 0.33891 0.33941 0.33961 Eigenvalues --- 0.34051 0.34127 0.34174 0.34366 0.34414 Eigenvalues --- 0.34633 0.35059 0.35122 0.35134 0.35155 Eigenvalues --- 0.35177 0.35523 0.36014 0.37456 0.41525 Eigenvalues --- 0.42272 0.45756 0.46323 0.51631 0.60147 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-4.29100613D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.37626 0.05591 0.56783 Iteration 1 RMS(Cart)= 0.00116500 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52592 0.00000 0.00000 0.00000 0.00000 2.52592 R2 2.84103 0.00000 0.00001 0.00000 0.00002 2.84105 R3 2.05876 0.00001 0.00001 0.00000 0.00001 2.05877 R4 2.86152 -0.00002 -0.00003 0.00000 -0.00003 2.86149 R5 2.07032 0.00001 0.00000 0.00000 0.00001 2.07032 R6 2.08794 0.00000 0.00001 0.00001 0.00001 2.08795 R7 2.92732 0.00001 0.00003 0.00000 0.00003 2.92735 R8 3.63065 -0.00001 -0.00002 0.00004 0.00002 3.63067 R9 2.07530 0.00000 0.00000 0.00000 0.00001 2.07531 R10 2.06968 0.00000 0.00000 -0.00001 -0.00001 2.06968 R11 2.07192 0.00000 0.00000 -0.00001 0.00000 2.07192 R12 3.58079 0.00000 0.00000 0.00004 0.00004 3.58083 R13 3.58523 0.00000 0.00001 0.00001 0.00003 3.58526 R14 3.58794 -0.00001 -0.00002 0.00001 -0.00001 3.58793 R15 2.07221 0.00000 -0.00001 0.00000 -0.00001 2.07220 R16 2.06984 0.00001 0.00002 0.00001 0.00002 2.06986 R17 2.07166 0.00000 -0.00001 0.00000 -0.00001 2.07164 R18 2.07224 0.00000 0.00000 0.00000 -0.00001 2.07224 R19 2.07237 0.00000 0.00000 0.00001 0.00001 2.07238 R20 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 R21 2.66198 0.00000 0.00000 -0.00002 -0.00002 2.66196 R22 2.65767 0.00000 0.00000 0.00002 0.00003 2.65769 R23 2.63644 0.00000 -0.00002 0.00001 -0.00001 2.63643 R24 2.05786 0.00001 0.00000 -0.00004 -0.00003 2.05783 R25 2.63908 0.00000 0.00001 -0.00001 0.00000 2.63908 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63625 0.00001 0.00000 0.00001 0.00002 2.63626 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63990 0.00000 0.00000 -0.00001 -0.00001 2.63989 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05496 0.00000 0.00000 0.00000 0.00001 2.05496 R32 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 R33 2.07631 0.00000 -0.00001 0.00000 -0.00001 2.07630 R34 2.07009 0.00000 0.00000 0.00000 0.00000 2.07010 A1 2.17426 0.00000 0.00003 0.00001 0.00003 2.17430 A2 2.09512 0.00000 -0.00002 -0.00001 -0.00003 2.09509 A3 2.01380 0.00000 -0.00001 0.00000 0.00000 2.01379 A4 2.26201 -0.00003 -0.00011 -0.00002 -0.00013 2.26188 A5 2.03859 0.00001 0.00005 0.00003 0.00008 2.03867 A6 1.98254 0.00001 0.00006 -0.00001 0.00005 1.98259 A7 1.85824 0.00000 0.00002 -0.00007 -0.00005 1.85819 A8 1.91039 -0.00009 -0.00009 -0.00008 -0.00017 1.91021 A9 2.06837 0.00007 0.00004 -0.00006 -0.00002 2.06835 A10 1.85836 -0.00022 0.00005 -0.00003 0.00002 1.85838 A11 1.80809 0.00020 -0.00008 0.00017 0.00009 1.80818 A12 1.94422 0.00002 0.00007 0.00008 0.00015 1.94437 A13 1.93651 -0.00001 -0.00004 -0.00002 -0.00005 1.93646 A14 1.94904 0.00000 0.00003 -0.00001 0.00002 1.94906 A15 1.93909 0.00000 -0.00002 0.00000 -0.00002 1.93908 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.87011 0.00000 0.00000 0.00001 0.00001 1.87012 A18 1.88654 0.00000 0.00002 0.00002 0.00004 1.88658 A19 1.95176 0.00000 -0.00001 -0.00005 -0.00005 1.95171 A20 1.94121 0.00000 0.00000 -0.00010 -0.00010 1.94111 A21 1.86204 0.00000 -0.00003 0.00017 0.00014 1.86218 A22 1.92795 0.00000 -0.00003 -0.00009 -0.00012 1.92783 A23 1.90529 0.00001 0.00009 -0.00005 0.00004 1.90533 A24 1.87237 0.00000 -0.00002 0.00013 0.00012 1.87249 A25 1.94068 0.00000 0.00006 0.00002 0.00008 1.94076 A26 1.94123 -0.00001 -0.00011 -0.00005 -0.00016 1.94107 A27 1.95113 0.00000 0.00002 0.00001 0.00003 1.95116 A28 1.87798 0.00000 -0.00003 -0.00003 -0.00006 1.87793 A29 1.87857 0.00000 0.00002 0.00002 0.00004 1.87861 A30 1.87069 0.00000 0.00003 0.00003 0.00006 1.87075 A31 1.92439 0.00000 -0.00001 0.00005 0.00003 1.92442 A32 1.93863 0.00001 0.00002 0.00009 0.00011 1.93874 A33 1.96664 -0.00001 -0.00003 -0.00014 -0.00017 1.96647 A34 1.87297 0.00000 -0.00001 0.00005 0.00004 1.87301 A35 1.88430 0.00000 0.00002 -0.00001 0.00001 1.88431 A36 1.87333 0.00000 0.00002 -0.00003 -0.00002 1.87331 A37 2.10234 -0.00002 -0.00002 0.00012 0.00010 2.10244 A38 2.13546 0.00001 -0.00001 -0.00007 -0.00008 2.13538 A39 2.04537 0.00001 0.00002 -0.00005 -0.00003 2.04535 A40 2.12310 0.00000 0.00000 0.00005 0.00004 2.12314 A41 2.09187 0.00000 -0.00001 -0.00004 -0.00005 2.09182 A42 2.06822 0.00000 0.00001 0.00000 0.00001 2.06823 A43 2.09375 0.00000 -0.00001 0.00000 -0.00001 2.09373 A44 2.09385 0.00000 0.00001 -0.00002 -0.00001 2.09384 A45 2.09559 0.00000 0.00000 0.00002 0.00002 2.09561 A46 2.08722 0.00000 0.00001 -0.00003 -0.00002 2.08720 A47 2.09757 0.00000 -0.00001 0.00002 0.00001 2.09758 A48 2.09839 0.00000 -0.00001 0.00001 0.00000 2.09840 A49 2.09513 0.00000 0.00000 0.00002 0.00002 2.09515 A50 2.09558 0.00000 -0.00001 0.00000 -0.00001 2.09558 A51 2.09247 0.00000 0.00001 -0.00002 -0.00001 2.09246 A52 2.12180 -0.00001 -0.00002 0.00001 -0.00001 2.12180 A53 2.09031 0.00000 0.00001 0.00008 0.00009 2.09040 A54 2.07107 0.00000 0.00001 -0.00009 -0.00008 2.07098 A55 1.94415 0.00000 0.00000 0.00000 0.00000 1.94416 A56 1.94387 0.00000 -0.00001 -0.00001 -0.00003 1.94384 A57 1.94515 0.00000 0.00001 0.00000 0.00001 1.94516 A58 1.85922 0.00000 0.00001 0.00000 0.00001 1.85923 A59 1.88424 0.00000 -0.00001 0.00000 -0.00001 1.88423 A60 1.88355 0.00000 0.00001 0.00001 0.00001 1.88356 D1 -3.13698 0.00016 0.00004 0.00002 0.00006 -3.13692 D2 -0.00659 -0.00016 0.00007 0.00000 0.00008 -0.00652 D3 0.00235 0.00016 0.00000 0.00006 0.00006 0.00241 D4 3.13274 -0.00016 0.00003 0.00004 0.00008 3.13282 D5 2.10765 0.00000 0.00000 -0.00005 -0.00005 2.10760 D6 -2.10251 0.00000 0.00000 -0.00005 -0.00005 -2.10256 D7 0.00203 0.00000 0.00001 -0.00006 -0.00005 0.00198 D8 -1.03177 0.00000 0.00004 -0.00010 -0.00005 -1.03182 D9 1.04125 0.00000 0.00004 -0.00010 -0.00005 1.04120 D10 -3.13739 0.00000 0.00005 -0.00010 -0.00005 -3.13744 D11 -2.09440 -0.00063 0.00000 0.00000 0.00000 -2.09440 D12 2.18663 -0.00033 -0.00002 0.00011 0.00009 2.18672 D13 -0.06852 -0.00033 -0.00006 0.00012 0.00006 -0.06845 D14 1.05811 -0.00031 -0.00003 0.00001 -0.00002 1.05809 D15 -0.94404 -0.00001 -0.00006 0.00013 0.00007 -0.94397 D16 3.08399 -0.00001 -0.00009 0.00014 0.00004 3.08404 D17 0.91599 -0.00006 -0.00021 -0.00011 -0.00033 0.91567 D18 3.01289 -0.00006 -0.00021 -0.00013 -0.00035 3.01254 D19 -1.16256 -0.00006 -0.00018 -0.00011 -0.00029 -1.16285 D20 -1.08609 0.00009 -0.00022 0.00003 -0.00019 -1.08627 D21 1.01081 0.00009 -0.00022 0.00001 -0.00021 1.01060 D22 3.11855 0.00009 -0.00019 0.00003 -0.00016 3.11839 D23 -3.04578 -0.00003 -0.00019 -0.00019 -0.00038 -3.04616 D24 -0.94888 -0.00003 -0.00019 -0.00021 -0.00040 -0.94928 D25 1.15885 -0.00003 -0.00016 -0.00019 -0.00034 1.15851 D26 1.16136 -0.00008 0.00007 -0.00026 -0.00019 1.16117 D27 -1.00329 -0.00008 0.00012 -0.00004 0.00008 -1.00321 D28 -3.03979 -0.00008 0.00016 -0.00025 -0.00008 -3.03987 D29 -3.06933 0.00011 0.00007 -0.00027 -0.00020 -3.06953 D30 1.04921 0.00011 0.00011 -0.00004 0.00007 1.04928 D31 -0.98729 0.00012 0.00015 -0.00025 -0.00010 -0.98739 D32 -1.07810 -0.00003 0.00011 -0.00018 -0.00007 -1.07817 D33 3.04044 -0.00003 0.00016 0.00005 0.00021 3.04065 D34 1.00394 -0.00002 0.00020 -0.00016 0.00004 1.00398 D35 3.10329 0.00000 -0.00160 -0.00003 -0.00163 3.10166 D36 -1.08724 0.00000 -0.00167 -0.00008 -0.00175 -1.08899 D37 1.00320 0.00000 -0.00168 -0.00007 -0.00176 1.00144 D38 -1.00783 0.00000 -0.00163 -0.00026 -0.00189 -1.00972 D39 1.08482 0.00000 -0.00170 -0.00031 -0.00201 1.08281 D40 -3.10792 0.00000 -0.00172 -0.00030 -0.00201 -3.10994 D41 1.04697 0.00000 -0.00161 -0.00018 -0.00179 1.04518 D42 3.13962 0.00000 -0.00168 -0.00023 -0.00192 3.13770 D43 -1.05313 0.00000 -0.00170 -0.00022 -0.00192 -1.05505 D44 -3.05338 0.00000 -0.00049 0.00093 0.00045 -3.05294 D45 -0.97941 0.00000 -0.00050 0.00108 0.00058 -0.97883 D46 1.12321 0.00000 -0.00049 0.00101 0.00052 1.12373 D47 1.05171 0.00000 -0.00046 0.00113 0.00067 1.05239 D48 3.12568 0.00000 -0.00047 0.00128 0.00081 3.12649 D49 -1.05488 0.00000 -0.00045 0.00120 0.00075 -1.05413 D50 -1.02321 0.00000 -0.00054 0.00116 0.00062 -1.02258 D51 1.05076 0.00000 -0.00055 0.00131 0.00076 1.05152 D52 -3.12980 0.00000 -0.00053 0.00123 0.00070 -3.12910 D53 1.12107 0.00000 -0.00109 -0.00039 -0.00148 1.11959 D54 -2.02778 -0.00001 -0.00124 -0.00039 -0.00163 -2.02942 D55 -3.05017 0.00000 -0.00107 -0.00037 -0.00144 -3.05161 D56 0.08417 0.00000 -0.00122 -0.00037 -0.00159 0.08258 D57 -0.96070 0.00000 -0.00107 -0.00043 -0.00150 -0.96220 D58 2.17364 0.00000 -0.00122 -0.00043 -0.00165 2.17199 D59 3.13593 0.00000 -0.00018 0.00004 -0.00015 3.13578 D60 -0.00274 0.00000 -0.00018 0.00003 -0.00015 -0.00289 D61 0.00123 0.00000 -0.00004 0.00004 0.00000 0.00122 D62 -3.13744 0.00000 -0.00004 0.00003 -0.00001 -3.13745 D63 -3.13415 0.00000 0.00017 -0.00003 0.00014 -3.13401 D64 0.00554 0.00000 0.00022 -0.00004 0.00018 0.00572 D65 0.00041 0.00000 0.00003 -0.00003 0.00000 0.00041 D66 3.14010 0.00000 0.00007 -0.00004 0.00003 3.14014 D67 -0.00206 0.00000 0.00001 0.00002 0.00003 -0.00203 D68 -3.14142 0.00000 0.00004 0.00002 0.00006 -3.14136 D69 3.13665 0.00000 0.00000 0.00003 0.00003 3.13668 D70 -0.00272 0.00000 0.00004 0.00003 0.00007 -0.00265 D71 0.00122 0.00000 0.00004 -0.00008 -0.00004 0.00118 D72 -3.13969 0.00000 0.00000 -0.00004 -0.00004 -3.13973 D73 3.14058 0.00000 0.00000 -0.00008 -0.00008 3.14050 D74 -0.00033 0.00000 -0.00004 -0.00004 -0.00008 -0.00041 D75 0.00038 0.00000 -0.00005 0.00009 0.00004 0.00042 D76 -3.14089 0.00000 -0.00008 0.00004 -0.00004 -3.14092 D77 3.14129 0.00000 -0.00001 0.00004 0.00004 3.14133 D78 0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00001 D79 -0.00121 0.00000 0.00002 -0.00003 -0.00001 -0.00122 D80 -3.14092 0.00000 -0.00003 -0.00002 -0.00005 -3.14097 D81 3.14006 0.00000 0.00004 0.00002 0.00006 3.14012 D82 0.00035 0.00000 0.00000 0.00002 0.00002 0.00037 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005550 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-5.832242D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566343 0.519025 0.565153 2 6 0 0.607925 -0.070615 0.810250 3 6 0 1.564475 0.127436 1.967268 4 1 0 2.519461 0.469227 1.529116 5 6 0 1.852784 -1.238932 2.637779 6 1 0 2.178428 -1.979748 1.895347 7 1 0 2.639401 -1.159581 3.395709 8 1 0 0.953570 -1.639102 3.120888 9 14 0 1.157621 1.477108 3.272693 10 6 0 -0.398191 1.049789 4.266408 11 1 0 -0.597933 1.806029 5.034944 12 1 0 -1.279710 0.995151 3.618584 13 1 0 -0.305884 0.080543 4.770234 14 6 0 0.979467 3.183733 2.463244 15 1 0 0.837395 3.954724 3.229975 16 1 0 1.881048 3.448111 1.897641 17 1 0 0.133053 3.236075 1.770900 18 6 0 2.644922 1.563455 4.449703 19 6 0 3.907318 1.971784 3.976501 20 6 0 5.015109 2.050715 4.820885 21 6 0 4.886798 1.722721 6.172286 22 6 0 3.647715 1.316118 6.667781 23 6 0 2.544529 1.238268 5.814294 24 1 0 1.589286 0.919238 6.224483 25 1 0 3.538848 1.059516 7.718780 26 1 0 5.747220 1.784614 6.833803 27 1 0 5.976959 2.369550 4.426586 28 1 0 4.033186 2.237495 2.927989 29 6 0 -1.433915 0.229470 -0.628055 30 1 0 -2.426829 -0.129453 -0.323957 31 1 0 -1.599365 1.132647 -1.231469 32 1 0 -0.983703 -0.530750 -1.275650 33 1 0 -0.956564 1.265462 1.256146 34 1 0 0.945795 -0.819195 0.085171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336657 0.000000 3 C 2.580630 1.514233 0.000000 4 H 3.233248 2.112384 1.104897 0.000000 5 C 3.638457 2.500900 1.549087 2.142756 0.000000 6 H 3.942975 2.699760 2.195981 2.499581 1.098206 7 H 4.594187 3.463717 2.202798 2.480236 1.095226 8 H 3.674157 2.814013 2.196520 3.070962 1.096411 9 Si 3.349738 2.959938 1.921270 2.431151 2.874586 10 C 3.742896 3.769960 3.160513 4.042588 3.599662 11 H 4.651495 4.777439 4.111487 4.878116 4.585216 12 H 3.171597 3.547642 3.401348 4.367629 3.970595 13 H 4.235896 4.066862 3.370025 4.317233 3.308811 14 C 3.618417 3.668952 3.151060 3.257717 4.511442 15 H 4.569002 4.702242 4.095267 4.227406 5.325014 16 H 4.042869 3.896754 3.336458 3.068735 4.745206 17 H 3.053741 3.475996 3.427997 3.661810 4.871821 18 C 5.147114 4.479415 3.064637 3.121363 3.429858 19 C 5.810460 5.008246 3.595490 3.189596 4.040048 20 C 7.184005 6.325228 4.873295 4.423247 5.058461 21 C 7.913632 7.090574 5.591506 5.360463 5.519907 22 C 7.458935 6.743443 5.277090 5.328796 5.098135 23 C 6.143965 5.523048 4.122386 4.353712 4.087209 24 H 6.069178 5.590778 4.330295 4.807724 4.194232 25 H 8.265537 7.589156 6.151976 6.300757 5.825997 26 H 8.986588 8.132491 6.627575 6.347312 6.474185 27 H 7.819841 6.918007 5.526783 4.894983 5.764529 28 H 5.449018 4.641617 3.386720 2.715692 4.113870 29 C 1.503419 2.515529 3.966920 4.509995 4.860480 30 H 2.161585 3.240312 4.609362 5.315834 5.321458 31 H 2.161370 3.238609 4.610017 5.002568 5.702000 32 H 2.159809 2.663829 4.176474 4.597698 4.884886 33 H 1.089454 2.105124 2.855948 3.576486 4.009157 34 H 2.075518 1.095567 2.195715 2.494280 2.741280 6 7 8 9 10 6 H 0.000000 7 H 1.770948 0.000000 8 H 1.765862 1.774117 0.000000 9 Si 3.858624 3.027034 3.126571 0.000000 10 C 4.630226 3.855697 3.220187 1.894894 0.000000 11 H 5.647774 4.686391 4.235528 2.509121 1.096560 12 H 4.876299 4.477943 3.489201 2.508487 1.095325 13 H 4.322220 3.478783 2.695133 2.516917 1.096266 14 C 5.331186 4.742282 4.867535 1.897238 3.114973 15 H 6.228769 5.425017 5.596095 2.498590 3.322576 16 H 5.436000 4.904093 5.313782 2.509774 4.069144 17 H 5.603914 5.314468 5.124750 2.529641 3.360004 18 C 4.392794 2.919907 3.857822 1.898650 3.091599 19 C 4.789036 3.427883 4.742910 2.881125 4.412655 20 C 5.731506 4.240415 5.744636 4.195967 5.532912 21 C 6.271822 4.589972 6.006926 4.730193 5.658297 22 C 5.983115 4.225191 5.345296 4.213444 4.712418 23 C 5.084073 3.407086 4.250276 2.905219 3.330327 24 H 5.243341 3.664177 4.072044 3.034901 2.793058 25 H 6.708222 4.941896 5.925100 5.060861 5.236339 26 H 7.162055 5.490657 6.963235 5.817257 6.700564 27 H 6.304950 4.965558 6.558092 5.035270 6.512294 28 H 4.721400 3.701557 4.954720 2.994309 4.779029 29 C 4.929222 5.891692 4.821433 4.846493 5.069656 30 H 5.436662 6.368969 5.056985 5.325900 5.155330 31 H 5.808245 6.680735 5.757003 5.292174 5.628173 32 H 4.706792 5.945074 4.930620 5.413334 5.792696 33 H 4.557207 4.836272 3.944916 2.929340 3.069197 34 H 2.478509 3.734143 3.144501 3.934231 4.773064 11 12 13 14 15 11 H 0.000000 12 H 1.768734 0.000000 13 H 1.769934 1.763843 0.000000 14 C 3.316609 3.350908 4.074815 0.000000 15 H 3.151978 3.659539 4.323050 1.096580 0.000000 16 H 4.322551 4.355348 4.937102 1.096655 1.766630 17 H 3.637768 3.229796 4.375620 1.094759 1.772415 18 C 3.304157 4.051724 3.317985 3.056969 3.236211 19 C 4.630881 5.290291 4.685923 3.511563 3.730118 20 C 5.622449 6.494959 5.674250 4.809221 4.858965 21 C 5.602032 6.713909 5.623739 5.582005 5.480575 22 C 4.575117 5.803459 4.556125 5.318426 5.165138 23 C 3.287066 4.416453 3.248883 4.178969 4.119726 24 H 2.642977 3.876547 2.531782 4.432464 4.329734 25 H 4.987305 6.327263 4.943104 6.219596 5.985770 26 H 6.595250 7.767795 6.618326 6.617460 6.465550 27 H 6.626980 7.429744 6.695653 5.430703 5.509971 28 H 5.106142 5.499747 5.183999 3.230566 3.640488 29 C 5.937505 4.317869 5.516898 4.910012 5.824153 30 H 5.984043 4.257258 5.522073 5.508952 6.321874 31 H 6.381555 4.862521 6.229002 4.950579 5.814327 32 H 6.740397 5.135126 6.114396 5.624122 6.613360 33 H 3.834077 2.399710 3.765134 2.980783 3.787667 34 H 5.811639 4.552991 4.932144 4.656157 5.717678 16 17 18 19 20 16 H 0.000000 17 H 1.765364 0.000000 18 C 3.263197 4.035236 0.000000 19 C 3.256834 4.550624 1.408651 0.000000 20 C 4.507816 5.877241 2.448058 1.395140 0.000000 21 C 5.503099 6.652859 2.831725 2.417206 1.396541 22 C 5.515500 6.326020 2.446761 2.782136 2.412555 23 C 4.545743 5.114243 1.406390 2.402648 2.784007 24 H 5.020148 5.227117 2.163152 3.396254 3.871251 25 H 6.506869 7.191253 3.426356 3.869451 3.399943 26 H 6.486925 7.697960 3.918813 3.403593 2.158386 27 H 4.933087 6.477251 3.428235 2.155043 1.087329 28 H 2.675613 4.188921 2.167308 1.088955 2.140587 29 C 5.265717 4.153318 6.648312 7.264046 8.637002 30 H 6.024307 4.718920 7.167735 7.939179 9.306180 31 H 5.221684 4.054615 7.104596 7.625658 9.012498 32 H 5.840198 4.971678 7.094525 7.600648 8.934061 33 H 3.636965 2.309882 4.822687 5.617524 6.998919 34 H 4.729656 4.466256 5.254826 5.630509 6.871877 21 22 23 24 25 21 C 0.000000 22 C 1.395051 0.000000 23 C 2.418486 1.396968 0.000000 24 H 3.394391 2.142698 1.087439 0.000000 25 H 2.156026 1.087333 2.155850 2.460364 0.000000 26 H 1.087088 2.157539 3.405161 4.290519 2.487138 27 H 2.157384 3.399714 3.871319 4.958579 4.301059 28 H 3.393981 3.870861 3.397839 4.310141 4.958193 29 C 9.403502 8.957287 7.638688 7.521490 9.751256 30 H 9.955946 9.374122 8.016432 7.753129 10.084075 31 H 9.860735 9.484918 8.174705 8.111983 10.320540 32 H 9.747444 9.378649 8.114503 8.060691 10.192261 33 H 7.649994 7.105473 5.747618 5.593354 7.875074 34 H 7.684127 7.429044 6.293803 6.413064 8.278011 26 27 28 29 30 26 H 0.000000 27 H 2.487895 0.000000 28 H 4.289334 2.457943 0.000000 29 C 10.472177 9.222277 6.823988 0.000000 30 H 11.032328 9.971777 7.609823 1.098717 0.000000 31 H 10.929135 9.536467 7.088541 1.098732 1.761015 32 H 10.790248 9.453997 7.106543 1.095447 1.774647 33 H 8.736160 7.703535 5.351404 2.202579 2.569862 34 H 8.682024 7.370793 5.192009 2.696555 3.466659 31 32 33 34 31 H 0.000000 32 H 1.774227 0.000000 33 H 2.572754 3.104368 0.000000 34 H 3.467141 2.378654 3.055477 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2779345 0.3041550 0.2983113 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0935663112 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000197 -0.000127 0.000041 Rot= 1.000000 0.000014 0.000013 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938127079 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389885 -0.000604889 0.000426018 2 6 0.000654047 0.000784542 -0.000674240 3 6 -0.000502650 0.000584669 0.000304592 4 1 0.000245099 -0.000755813 -0.000057125 5 6 -0.000001973 0.000005191 0.000005000 6 1 0.000001313 0.000002785 -0.000003805 7 1 0.000003402 -0.000000141 -0.000001446 8 1 -0.000000049 -0.000001881 -0.000001905 9 14 -0.000003600 0.000000466 0.000002439 10 6 0.000003392 -0.000004207 -0.000006556 11 1 0.000001121 -0.000002717 0.000001692 12 1 0.000001536 -0.000004007 0.000000683 13 1 -0.000003547 -0.000004050 -0.000000802 14 6 0.000003012 0.000000028 -0.000002014 15 1 -0.000001568 -0.000001732 0.000005382 16 1 0.000001865 0.000002083 0.000008208 17 1 -0.000000753 0.000004694 0.000005048 18 6 -0.000009664 -0.000013357 0.000026576 19 6 -0.000000901 -0.000003733 -0.000006179 20 6 0.000000285 -0.000002485 0.000000053 21 6 -0.000009901 0.000001256 0.000003254 22 6 0.000006680 -0.000006836 0.000003645 23 6 -0.000004427 -0.000004157 0.000001426 24 1 -0.000002229 -0.000002264 -0.000010138 25 1 -0.000000853 -0.000005878 0.000000420 26 1 -0.000001316 -0.000003131 0.000003098 27 1 -0.000000756 -0.000001178 0.000003626 28 1 0.000002376 0.000006352 -0.000016629 29 6 0.000003860 0.000006854 -0.000002301 30 1 0.000001073 0.000003587 -0.000002387 31 1 0.000000602 0.000004974 -0.000000833 32 1 0.000002113 0.000004694 -0.000003553 33 1 -0.000000717 0.000002336 -0.000004838 34 1 0.000003014 0.000007946 -0.000006409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784542 RMS 0.000185812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628027 RMS 0.000076040 Search for a local minimum. Step number 17 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 14 15 16 17 DE= -4.12D-08 DEPred=-5.83D-08 R= 7.06D-01 Trust test= 7.06D-01 RLast= 7.13D-03 DXMaxT set to 5.90D-01 ITU= 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00031 0.00073 0.00126 0.00252 0.00296 Eigenvalues --- 0.00483 0.00997 0.01206 0.01982 0.02022 Eigenvalues --- 0.02092 0.02134 0.02162 0.02419 0.02501 Eigenvalues --- 0.02549 0.02650 0.02704 0.02822 0.02960 Eigenvalues --- 0.03291 0.03553 0.03743 0.04343 0.04696 Eigenvalues --- 0.04999 0.05185 0.05260 0.05415 0.05519 Eigenvalues --- 0.07012 0.07125 0.08221 0.09042 0.11466 Eigenvalues --- 0.11878 0.12161 0.12383 0.12869 0.13092 Eigenvalues --- 0.13288 0.13971 0.14112 0.14351 0.14651 Eigenvalues --- 0.14914 0.15119 0.15542 0.15830 0.15951 Eigenvalues --- 0.16067 0.16080 0.16189 0.16501 0.16819 Eigenvalues --- 0.17174 0.18225 0.18953 0.19230 0.19675 Eigenvalues --- 0.20031 0.21896 0.22117 0.22598 0.23568 Eigenvalues --- 0.28751 0.31770 0.32148 0.33392 0.33578 Eigenvalues --- 0.33739 0.33754 0.33897 0.33950 0.33978 Eigenvalues --- 0.34058 0.34151 0.34202 0.34376 0.34424 Eigenvalues --- 0.34670 0.35006 0.35127 0.35135 0.35171 Eigenvalues --- 0.35216 0.35574 0.36224 0.37126 0.41512 Eigenvalues --- 0.42312 0.45706 0.46303 0.51103 0.60143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-4.48801385D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.19038 0.25416 0.05380 0.50165 Iteration 1 RMS(Cart)= 0.00043954 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52592 0.00000 0.00000 0.00000 0.00000 2.52592 R2 2.84105 0.00000 0.00000 0.00000 0.00000 2.84105 R3 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R4 2.86149 0.00000 0.00000 0.00000 0.00000 2.86148 R5 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R6 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795 R7 2.92735 0.00000 0.00000 0.00002 0.00002 2.92737 R8 3.63067 -0.00001 -0.00004 0.00001 -0.00003 3.63065 R9 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 R10 2.06968 0.00000 0.00001 0.00000 0.00001 2.06968 R11 2.07192 0.00000 0.00001 0.00000 0.00000 2.07192 R12 3.58083 0.00000 -0.00004 0.00000 -0.00004 3.58079 R13 3.58526 0.00000 -0.00001 0.00001 0.00000 3.58526 R14 3.58793 -0.00001 -0.00001 0.00000 -0.00002 3.58791 R15 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R16 2.06986 0.00000 -0.00001 0.00000 -0.00001 2.06986 R17 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R18 2.07224 0.00000 0.00000 0.00000 0.00000 2.07224 R19 2.07238 0.00000 0.00000 0.00000 0.00000 2.07237 R20 2.06879 0.00000 -0.00001 0.00000 -0.00001 2.06879 R21 2.66196 0.00001 0.00002 0.00000 0.00002 2.66199 R22 2.65769 -0.00001 -0.00002 0.00000 -0.00002 2.65767 R23 2.63643 0.00000 -0.00001 0.00000 -0.00001 2.63642 R24 2.05783 0.00002 0.00003 0.00000 0.00003 2.05786 R25 2.63908 0.00001 0.00001 0.00000 0.00002 2.63910 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63626 0.00000 -0.00001 0.00000 -0.00001 2.63625 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63989 0.00000 0.00001 0.00000 0.00001 2.63990 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05496 0.00000 0.00000 0.00000 0.00000 2.05496 R32 2.07627 0.00000 0.00000 0.00000 0.00000 2.07628 R33 2.07630 0.00000 0.00000 0.00000 0.00000 2.07631 R34 2.07010 0.00000 0.00000 0.00000 0.00000 2.07009 A1 2.17430 0.00000 0.00000 0.00000 0.00000 2.17430 A2 2.09509 0.00000 0.00001 0.00001 0.00001 2.09511 A3 2.01379 0.00000 0.00000 -0.00001 -0.00001 2.01378 A4 2.26188 0.00001 0.00000 0.00001 0.00001 2.26189 A5 2.03867 -0.00001 -0.00001 0.00000 -0.00002 2.03865 A6 1.98259 0.00000 0.00001 0.00000 0.00001 1.98260 A7 1.85819 0.00000 0.00006 0.00001 0.00006 1.85825 A8 1.91021 -0.00007 0.00006 0.00002 0.00008 1.91029 A9 2.06835 0.00008 0.00005 -0.00002 0.00003 2.06838 A10 1.85838 -0.00022 0.00003 0.00005 0.00008 1.85846 A11 1.80818 0.00020 -0.00014 -0.00003 -0.00017 1.80802 A12 1.94437 -0.00001 -0.00006 -0.00002 -0.00008 1.94428 A13 1.93646 0.00000 0.00001 -0.00001 0.00000 1.93647 A14 1.94906 0.00000 0.00001 -0.00001 0.00000 1.94906 A15 1.93908 0.00000 0.00000 0.00001 0.00000 1.93908 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.87012 0.00000 0.00000 0.00000 0.00000 1.87011 A18 1.88658 0.00000 -0.00001 0.00001 -0.00001 1.88657 A19 1.95171 0.00000 0.00004 -0.00001 0.00004 1.95175 A20 1.94111 0.00001 0.00008 0.00000 0.00008 1.94119 A21 1.86218 -0.00001 -0.00014 0.00000 -0.00014 1.86203 A22 1.92783 0.00000 0.00007 0.00000 0.00007 1.92790 A23 1.90533 0.00001 0.00005 0.00001 0.00006 1.90539 A24 1.87249 0.00000 -0.00011 0.00000 -0.00011 1.87238 A25 1.94076 0.00000 -0.00001 0.00000 -0.00001 1.94075 A26 1.94107 0.00000 0.00003 -0.00001 0.00002 1.94109 A27 1.95116 0.00001 -0.00001 0.00001 0.00000 1.95116 A28 1.87793 0.00000 0.00001 0.00000 0.00001 1.87794 A29 1.87861 0.00000 -0.00001 0.00000 -0.00001 1.87860 A30 1.87075 0.00000 -0.00002 0.00000 -0.00001 1.87074 A31 1.92442 0.00000 -0.00004 -0.00001 -0.00005 1.92437 A32 1.93874 0.00000 -0.00008 0.00001 -0.00008 1.93867 A33 1.96647 0.00001 0.00012 0.00000 0.00011 1.96658 A34 1.87301 0.00000 -0.00004 0.00001 -0.00003 1.87298 A35 1.88431 0.00000 0.00001 0.00000 0.00001 1.88431 A36 1.87331 0.00000 0.00003 0.00000 0.00004 1.87335 A37 2.10244 -0.00003 -0.00010 -0.00003 -0.00013 2.10231 A38 2.13538 0.00001 0.00006 0.00003 0.00009 2.13547 A39 2.04535 0.00002 0.00004 -0.00001 0.00003 2.04538 A40 2.12314 -0.00001 -0.00004 0.00001 -0.00003 2.12311 A41 2.09182 0.00001 0.00003 0.00000 0.00003 2.09184 A42 2.06823 0.00000 0.00001 0.00000 0.00000 2.06823 A43 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A44 2.09384 0.00000 0.00001 0.00000 0.00001 2.09385 A45 2.09561 0.00000 -0.00002 0.00001 -0.00001 2.09560 A46 2.08720 0.00001 0.00002 0.00000 0.00002 2.08722 A47 2.09758 0.00000 -0.00002 0.00000 -0.00001 2.09757 A48 2.09840 0.00000 -0.00001 0.00000 -0.00001 2.09839 A49 2.09515 0.00000 -0.00002 0.00000 -0.00001 2.09514 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09246 0.00000 0.00002 0.00000 0.00001 2.09247 A52 2.12180 -0.00001 -0.00001 0.00000 -0.00001 2.12179 A53 2.09040 -0.00001 -0.00006 0.00001 -0.00005 2.09035 A54 2.07098 0.00001 0.00007 -0.00001 0.00006 2.07105 A55 1.94416 0.00000 0.00000 0.00000 0.00000 1.94415 A56 1.94384 0.00000 0.00001 0.00000 0.00001 1.94385 A57 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A58 1.85923 0.00000 0.00000 0.00000 -0.00001 1.85923 A59 1.88423 0.00000 0.00000 0.00000 0.00000 1.88423 A60 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 D1 -3.13692 0.00016 -0.00001 -0.00004 -0.00005 -3.13697 D2 -0.00652 -0.00016 0.00000 0.00004 0.00005 -0.00647 D3 0.00241 0.00016 -0.00004 -0.00001 -0.00006 0.00236 D4 3.13282 -0.00016 -0.00003 0.00007 0.00004 3.13285 D5 2.10760 0.00000 0.00004 -0.00001 0.00003 2.10764 D6 -2.10256 0.00000 0.00004 -0.00001 0.00003 -2.10253 D7 0.00198 0.00000 0.00004 -0.00001 0.00004 0.00202 D8 -1.03182 0.00000 0.00008 -0.00003 0.00004 -1.03178 D9 1.04120 0.00000 0.00008 -0.00004 0.00004 1.04123 D10 -3.13744 0.00000 0.00008 -0.00004 0.00005 -3.13740 D11 -2.09440 -0.00063 0.00000 0.00000 0.00000 -2.09440 D12 2.18672 -0.00034 -0.00009 -0.00008 -0.00017 2.18656 D13 -0.06845 -0.00032 -0.00010 -0.00005 -0.00015 -0.06860 D14 1.05809 -0.00031 -0.00001 -0.00008 -0.00009 1.05800 D15 -0.94397 -0.00002 -0.00010 -0.00016 -0.00026 -0.94423 D16 3.08404 -0.00001 -0.00011 -0.00013 -0.00024 3.08380 D17 0.91567 -0.00006 0.00006 0.00001 0.00006 0.91573 D18 3.01254 -0.00006 0.00007 0.00000 0.00007 3.01261 D19 -1.16285 -0.00006 0.00006 0.00000 0.00006 -1.16279 D20 -1.08627 0.00009 -0.00005 -0.00004 -0.00009 -1.08637 D21 1.01060 0.00009 -0.00004 -0.00005 -0.00008 1.01052 D22 3.11839 0.00009 -0.00005 -0.00004 -0.00009 3.11830 D23 -3.04616 -0.00002 0.00012 -0.00002 0.00010 -3.04606 D24 -0.94928 -0.00003 0.00014 -0.00003 0.00011 -0.94917 D25 1.15851 -0.00002 0.00012 -0.00002 0.00010 1.15861 D26 1.16117 -0.00008 0.00021 0.00005 0.00026 1.16142 D27 -1.00321 -0.00008 0.00003 0.00005 0.00008 -1.00312 D28 -3.03987 -0.00007 0.00020 0.00005 0.00025 -3.03962 D29 -3.06953 0.00011 0.00021 0.00002 0.00023 -3.06930 D30 1.04928 0.00011 0.00003 0.00003 0.00006 1.04934 D31 -0.98739 0.00012 0.00020 0.00003 0.00023 -0.98716 D32 -1.07817 -0.00004 0.00014 0.00006 0.00020 -1.07797 D33 3.04065 -0.00004 -0.00004 0.00006 0.00003 3.04067 D34 1.00398 -0.00003 0.00014 0.00006 0.00020 1.00418 D35 3.10166 -0.00001 -0.00008 0.00008 0.00000 3.10166 D36 -1.08899 -0.00001 -0.00004 0.00007 0.00002 -1.08897 D37 1.00144 -0.00001 -0.00005 0.00007 0.00002 1.00146 D38 -1.00972 0.00000 0.00010 0.00008 0.00018 -1.00954 D39 1.08281 0.00000 0.00014 0.00006 0.00020 1.08301 D40 -3.10994 0.00000 0.00013 0.00007 0.00020 -3.10974 D41 1.04518 0.00000 0.00004 0.00008 0.00012 1.04530 D42 3.13770 0.00000 0.00007 0.00007 0.00014 3.13785 D43 -1.05505 0.00000 0.00006 0.00007 0.00014 -1.05491 D44 -3.05294 0.00001 -0.00083 0.00025 -0.00058 -3.05351 D45 -0.97883 0.00000 -0.00096 0.00027 -0.00069 -0.97952 D46 1.12373 0.00001 -0.00089 0.00027 -0.00062 1.12311 D47 1.05239 0.00000 -0.00099 0.00026 -0.00073 1.05166 D48 3.12649 0.00000 -0.00112 0.00027 -0.00085 3.12565 D49 -1.05413 0.00000 -0.00105 0.00028 -0.00077 -1.05491 D50 -1.02258 -0.00001 -0.00102 0.00025 -0.00077 -1.02335 D51 1.05152 -0.00001 -0.00115 0.00027 -0.00089 1.05064 D52 -3.12910 -0.00001 -0.00109 0.00027 -0.00082 -3.12992 D53 1.11959 0.00000 -0.00015 -0.00011 -0.00026 1.11932 D54 -2.02942 0.00000 -0.00020 -0.00009 -0.00029 -2.02970 D55 -3.05161 0.00000 -0.00016 -0.00012 -0.00027 -3.05188 D56 0.08258 0.00000 -0.00020 -0.00010 -0.00030 0.08228 D57 -0.96220 0.00000 -0.00011 -0.00011 -0.00023 -0.96242 D58 2.17199 0.00000 -0.00015 -0.00009 -0.00025 2.17174 D59 3.13578 0.00000 -0.00008 0.00002 -0.00006 3.13572 D60 -0.00289 0.00000 -0.00008 0.00003 -0.00005 -0.00294 D61 0.00122 0.00000 -0.00004 0.00000 -0.00004 0.00119 D62 -3.13745 0.00000 -0.00004 0.00001 -0.00002 -3.13747 D63 -3.13401 0.00000 0.00008 -0.00002 0.00006 -3.13395 D64 0.00572 0.00000 0.00009 -0.00002 0.00006 0.00578 D65 0.00041 0.00000 0.00004 0.00000 0.00004 0.00044 D66 3.14014 0.00000 0.00004 -0.00001 0.00004 3.14018 D67 -0.00203 0.00000 -0.00002 0.00000 -0.00001 -0.00205 D68 -3.14136 0.00000 -0.00002 0.00000 -0.00001 -3.14137 D69 3.13668 0.00000 -0.00002 -0.00001 -0.00003 3.13665 D70 -0.00265 0.00000 -0.00002 -0.00001 -0.00002 -0.00267 D71 0.00118 0.00000 0.00007 -0.00001 0.00006 0.00124 D72 -3.13973 0.00000 0.00003 0.00000 0.00003 -3.13970 D73 3.14050 0.00000 0.00007 -0.00001 0.00006 3.14056 D74 -0.00041 0.00000 0.00003 -0.00001 0.00002 -0.00038 D75 0.00042 0.00000 -0.00008 0.00001 -0.00006 0.00036 D76 -3.14092 0.00000 -0.00005 0.00001 -0.00004 -3.14096 D77 3.14133 0.00000 -0.00003 0.00001 -0.00003 3.14130 D78 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D79 -0.00122 0.00000 0.00002 -0.00001 0.00001 -0.00121 D80 -3.14097 0.00000 0.00001 0.00000 0.00001 -3.14096 D81 3.14012 0.00000 -0.00001 0.00000 -0.00001 3.14010 D82 0.00037 0.00000 -0.00002 0.00000 -0.00002 0.00035 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002043 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-3.113642D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566229 0.519037 0.565011 2 6 0 0.608036 -0.070549 0.810250 3 6 0 1.564369 0.127417 1.967461 4 1 0 2.519436 0.469332 1.529587 5 6 0 1.852537 -1.238939 2.638077 6 1 0 2.178373 -1.979769 1.895746 7 1 0 2.638967 -1.159558 3.396204 8 1 0 0.953211 -1.639111 3.120980 9 14 0 1.157374 1.477035 3.272876 10 6 0 -0.398363 1.049606 4.266625 11 1 0 -0.598146 1.805852 5.035148 12 1 0 -1.279899 0.994848 3.618840 13 1 0 -0.305950 0.080386 4.770484 14 6 0 0.979295 3.183750 2.463601 15 1 0 0.836557 3.954539 3.230413 16 1 0 1.881240 3.448427 1.898722 17 1 0 0.133355 3.236099 1.770683 18 6 0 2.644788 1.563351 4.449731 19 6 0 3.907139 1.971462 3.976186 20 6 0 5.015073 2.050472 4.820364 21 6 0 4.886949 1.722804 6.171871 22 6 0 3.647938 1.316372 6.667673 23 6 0 2.544595 1.238435 5.814390 24 1 0 1.589376 0.919558 6.224745 25 1 0 3.539246 1.059996 7.718745 26 1 0 5.747488 1.784789 6.833227 27 1 0 5.976896 2.369116 4.425843 28 1 0 4.032854 2.236943 2.927580 29 6 0 -1.433533 0.229606 -0.628422 30 1 0 -2.426491 -0.129416 -0.324581 31 1 0 -1.598913 1.132859 -1.231745 32 1 0 -0.983144 -0.530497 -1.276032 33 1 0 -0.956667 1.265323 1.256043 34 1 0 0.946118 -0.818945 0.085082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336657 0.000000 3 C 2.580635 1.514233 0.000000 4 H 3.233296 2.112431 1.104895 0.000000 5 C 3.638476 2.500974 1.549095 2.142824 0.000000 6 H 3.943060 2.699885 2.195992 2.499699 1.098205 7 H 4.594193 3.463781 2.202810 2.480288 1.095230 8 H 3.674136 2.814073 2.196530 3.071014 1.096413 9 Si 3.349791 2.959951 1.921255 2.430995 2.874498 10 C 3.743211 3.770161 3.160523 4.042481 3.599466 11 H 4.651778 4.777606 4.111486 4.877967 4.585035 12 H 3.172002 3.547894 3.401375 4.367619 3.970372 13 H 4.236291 4.067138 3.370051 4.317117 3.308602 14 C 3.618561 3.669041 3.151132 3.257680 4.511449 15 H 4.568900 4.702205 4.095316 4.227476 5.324968 16 H 4.043539 3.897308 3.336800 3.068967 4.745405 17 H 3.053766 3.475870 3.427889 3.661490 4.871748 18 C 5.147064 4.479264 3.064453 3.120870 3.429662 19 C 5.810049 5.007697 3.595003 3.188724 4.039628 20 C 7.183610 6.324691 4.872839 4.422378 5.058086 21 C 7.913474 7.090288 5.591230 5.359768 5.519717 22 C 7.459050 6.743438 5.277013 5.328313 5.098110 23 C 6.144162 5.523143 4.122385 4.353353 4.087210 24 H 6.069567 5.591073 4.330425 4.807518 4.194348 25 H 8.265801 7.589296 6.152000 6.300363 5.826085 26 H 8.986416 8.132189 6.627295 6.346601 6.474014 27 H 7.819290 6.917307 5.526233 4.894028 5.764070 28 H 5.448348 4.640796 3.386052 2.714640 4.113314 29 C 1.503419 2.515527 3.966922 4.510037 4.860545 30 H 2.161583 3.240318 4.609380 5.315885 5.321510 31 H 2.161376 3.238605 4.610010 5.002602 5.702058 32 H 2.159810 2.663828 4.176472 4.597741 4.885000 33 H 1.089454 2.105132 2.855971 3.576552 4.009111 34 H 2.075505 1.095567 2.195721 2.494310 2.741492 6 7 8 9 10 6 H 0.000000 7 H 1.770951 0.000000 8 H 1.765862 1.774117 0.000000 9 Si 3.858552 3.026871 3.126519 0.000000 10 C 4.630092 3.855309 3.220008 1.894875 0.000000 11 H 5.647639 4.686010 4.235389 2.509098 1.096562 12 H 4.876171 4.477560 3.488895 2.508485 1.095322 13 H 4.322062 3.478310 2.694999 2.516898 1.096267 14 C 5.331245 4.742212 4.867527 1.897238 3.115030 15 H 6.228789 5.424956 5.595936 2.498550 3.322258 16 H 5.436323 4.904093 5.313962 2.509714 4.069140 17 H 5.603840 5.314340 5.124758 2.529724 3.360537 18 C 4.392504 2.919621 3.857820 1.898642 3.091639 19 C 4.788433 3.427524 4.742711 2.881026 4.412655 20 C 5.730891 4.240095 5.744533 4.195879 5.532961 21 C 6.271418 4.589745 6.007054 4.730149 5.658417 22 C 5.982931 4.225016 5.345603 4.213475 4.712616 23 C 5.083968 3.406890 4.250556 2.905272 3.330501 24 H 5.243401 3.664016 4.072451 3.034953 2.793251 25 H 6.708164 4.941789 5.925554 5.060928 5.236602 26 H 7.161648 5.490466 6.963402 5.817213 6.700703 27 H 6.304203 4.965226 6.557894 5.035170 6.512326 28 H 4.720641 3.701182 4.954332 2.994174 4.778964 29 C 4.929363 5.891744 4.821480 4.846545 5.070056 30 H 5.436766 6.369010 5.057020 5.326018 5.155829 31 H 5.808403 6.680772 5.757028 5.292182 5.628528 32 H 4.706990 5.945182 4.930741 5.413369 5.793077 33 H 4.557227 4.836209 3.944789 2.929438 3.069502 34 H 2.478804 3.734338 3.144742 3.934233 4.773303 11 12 13 14 15 11 H 0.000000 12 H 1.768741 0.000000 13 H 1.769932 1.763832 0.000000 14 C 3.316591 3.351094 4.074854 0.000000 15 H 3.151555 3.659239 4.322754 1.096581 0.000000 16 H 4.322334 4.355647 4.937056 1.096652 1.766610 17 H 3.638329 3.230508 4.376109 1.094756 1.772416 18 C 3.304261 4.051759 3.317970 3.056840 3.236389 19 C 4.631028 5.290259 4.685851 3.511385 3.730583 20 C 5.622651 6.494974 5.674242 4.808966 4.859363 21 C 5.602259 6.714008 5.623844 5.581701 5.480738 22 C 4.575365 5.803649 4.556339 5.318174 5.165128 23 C 3.287248 4.416620 3.249065 4.178779 4.119654 24 H 2.643087 3.876745 2.532064 4.432264 4.329419 25 H 4.987585 6.327529 4.943421 6.219342 5.985652 26 H 6.595499 7.767912 6.618460 6.617128 6.465704 27 H 6.627194 7.429734 6.695612 5.430473 5.510509 28 H 5.106256 5.499636 5.183846 3.230471 3.641175 29 C 5.937883 4.318384 5.517418 4.910124 5.824005 30 H 5.984547 4.257841 5.522717 5.509120 6.321720 31 H 6.381881 4.863023 6.229463 4.950646 5.814142 32 H 6.740752 5.135612 6.114910 5.624202 6.613236 33 H 3.834364 2.400093 3.765476 2.981025 3.787568 34 H 5.811839 4.553290 4.932491 4.656181 5.717627 16 17 18 19 20 16 H 0.000000 17 H 1.765383 0.000000 18 C 3.262539 4.035180 0.000000 19 C 3.256002 4.550274 1.408662 0.000000 20 C 4.506793 5.876856 2.448042 1.395134 0.000000 21 C 5.501987 6.652607 2.831691 2.417207 1.396551 22 C 5.514506 6.325991 2.446748 2.782163 2.412574 23 C 4.544948 5.114323 1.406379 2.402674 2.784017 24 H 5.019446 5.227335 2.163109 3.396254 3.871260 25 H 6.505863 7.191311 3.426350 3.869478 3.399959 26 H 6.485746 7.697671 3.918780 3.403588 2.158387 27 H 4.932105 6.476767 3.428232 2.155044 1.087329 28 H 2.675012 4.188415 2.167348 1.088972 2.140597 29 C 5.266401 4.153293 6.648249 7.263557 8.636512 30 H 6.024996 4.719071 7.167802 7.938838 9.305872 31 H 5.222370 4.054497 7.104470 7.625117 9.011929 32 H 5.840855 4.971547 7.094396 7.600030 8.933423 33 H 3.637677 2.310187 4.822753 5.617332 6.998752 34 H 4.730138 4.466007 5.254615 5.629805 6.871161 21 22 23 24 25 21 C 0.000000 22 C 1.395046 0.000000 23 C 2.418476 1.396973 0.000000 24 H 3.394405 2.142738 1.087437 0.000000 25 H 2.156023 1.087333 2.155862 2.460437 0.000000 26 H 1.087089 2.157529 3.405151 4.290544 2.487126 27 H 2.157387 3.399723 3.871329 4.958589 4.301062 28 H 3.394000 3.870905 3.397882 4.310149 4.958237 29 C 9.403304 8.957423 7.638918 7.521962 9.751578 30 H 9.955953 9.374466 8.016837 7.753787 10.084632 31 H 9.860425 9.484932 8.174829 8.112332 10.320720 32 H 9.747133 9.378715 8.114686 8.061152 10.192531 33 H 7.650000 7.105684 5.747877 5.593737 7.875399 34 H 7.683725 7.428992 6.293879 6.413396 8.278136 26 27 28 29 30 26 H 0.000000 27 H 2.487883 0.000000 28 H 4.289346 2.457959 0.000000 29 C 10.471956 9.221581 6.823192 0.000000 30 H 11.032331 9.971264 7.609162 1.098718 0.000000 31 H 10.928788 9.535698 7.087722 1.098734 1.761014 32 H 10.789904 9.453110 7.105583 1.095447 1.774648 33 H 8.736162 7.703265 5.351020 2.202571 2.569834 34 H 8.681592 7.369849 5.190972 2.696532 3.466665 31 32 33 34 31 H 0.000000 32 H 1.774228 0.000000 33 H 2.572764 3.104363 0.000000 34 H 3.467097 2.378631 3.055473 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2778558 0.3041685 0.2983216 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0994748710 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000138 -0.000042 0.000032 Rot= 1.000000 0.000001 -0.000007 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938127106 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391368 -0.000604338 0.000427711 2 6 0.000664316 0.000783638 -0.000677922 3 6 -0.000511331 0.000595166 0.000316560 4 1 0.000245697 -0.000769014 -0.000065366 5 6 -0.000000539 0.000005858 -0.000003369 6 1 0.000001644 0.000001894 -0.000004498 7 1 0.000002139 0.000000051 -0.000004802 8 1 0.000000333 0.000000065 -0.000003749 9 14 -0.000001360 0.000000307 0.000002812 10 6 0.000001055 -0.000004017 -0.000000819 11 1 -0.000000547 -0.000003756 0.000000416 12 1 -0.000000828 -0.000001924 -0.000001544 13 1 -0.000001960 -0.000003711 -0.000000999 14 6 0.000001871 -0.000001215 0.000000586 15 1 -0.000001667 -0.000000449 0.000005371 16 1 0.000000692 0.000002567 0.000004708 17 1 -0.000002102 0.000002211 0.000004428 18 6 -0.000004062 -0.000006065 0.000014869 19 6 -0.000003130 -0.000003572 -0.000003515 20 6 0.000002433 -0.000002088 0.000006391 21 6 -0.000003604 -0.000001010 -0.000000375 22 6 0.000000450 -0.000004956 0.000002444 23 6 -0.000003268 -0.000003476 -0.000002004 24 1 -0.000001754 -0.000002979 -0.000003708 25 1 -0.000001118 -0.000005832 0.000000232 26 1 -0.000001047 -0.000003525 0.000002906 27 1 -0.000001107 -0.000000159 0.000003772 28 1 -0.000000356 0.000002848 -0.000005608 29 6 0.000001961 0.000006201 -0.000002237 30 1 0.000001755 0.000003483 -0.000002745 31 1 0.000001408 0.000004675 0.000000119 32 1 0.000002381 0.000004600 -0.000003764 33 1 0.000000361 0.000003713 -0.000001423 34 1 0.000002651 0.000004810 -0.000004880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783638 RMS 0.000187587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634123 RMS 0.000076628 Search for a local minimum. Step number 18 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 14 15 16 17 18 DE= -2.71D-08 DEPred=-3.11D-08 R= 8.71D-01 Trust test= 8.71D-01 RLast= 2.54D-03 DXMaxT set to 5.90D-01 ITU= 0 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00036 0.00092 0.00124 0.00252 0.00300 Eigenvalues --- 0.00578 0.01028 0.01212 0.01996 0.02027 Eigenvalues --- 0.02101 0.02134 0.02169 0.02420 0.02509 Eigenvalues --- 0.02630 0.02671 0.02717 0.02835 0.02944 Eigenvalues --- 0.03274 0.03568 0.03707 0.04348 0.04673 Eigenvalues --- 0.04966 0.05178 0.05270 0.05424 0.05498 Eigenvalues --- 0.07011 0.07124 0.08224 0.09016 0.11467 Eigenvalues --- 0.11821 0.12236 0.12396 0.12951 0.13204 Eigenvalues --- 0.13255 0.13993 0.14162 0.14498 0.14637 Eigenvalues --- 0.14965 0.15121 0.15575 0.15811 0.15922 Eigenvalues --- 0.16052 0.16077 0.16170 0.16685 0.16871 Eigenvalues --- 0.17175 0.18093 0.18892 0.19209 0.19743 Eigenvalues --- 0.19960 0.21909 0.22138 0.23426 0.23686 Eigenvalues --- 0.28599 0.31573 0.32130 0.33463 0.33570 Eigenvalues --- 0.33742 0.33747 0.33906 0.33950 0.33982 Eigenvalues --- 0.34062 0.34145 0.34248 0.34403 0.34422 Eigenvalues --- 0.34660 0.35075 0.35135 0.35136 0.35179 Eigenvalues --- 0.35218 0.35618 0.36107 0.36846 0.41489 Eigenvalues --- 0.42261 0.45682 0.46295 0.50212 0.60134 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.51719969D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67869 -0.25469 0.07828 0.03448 -0.53677 Iteration 1 RMS(Cart)= 0.00488209 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52592 0.00000 0.00000 0.00000 0.00000 2.52592 R2 2.84105 0.00000 0.00000 0.00000 -0.00001 2.84104 R3 2.05877 0.00000 -0.00001 0.00000 0.00000 2.05877 R4 2.86148 0.00000 0.00000 -0.00001 -0.00001 2.86147 R5 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R6 2.08795 0.00000 0.00001 0.00000 0.00001 2.08796 R7 2.92737 -0.00001 0.00000 -0.00001 -0.00001 2.92736 R8 3.63065 0.00000 -0.00001 0.00000 -0.00001 3.63063 R9 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 R10 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R11 2.07192 0.00000 -0.00001 0.00000 -0.00001 2.07191 R12 3.58079 0.00000 -0.00001 0.00000 -0.00001 3.58079 R13 3.58526 0.00000 0.00002 0.00000 0.00002 3.58528 R14 3.58791 -0.00001 -0.00001 -0.00001 -0.00001 3.58790 R15 2.07220 0.00000 0.00001 0.00000 0.00001 2.07221 R16 2.06986 0.00000 -0.00001 0.00000 0.00000 2.06986 R17 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R18 2.07224 0.00000 0.00000 0.00000 0.00001 2.07224 R19 2.07237 0.00000 0.00001 0.00000 0.00001 2.07238 R20 2.06879 0.00000 0.00001 0.00000 0.00001 2.06880 R21 2.66199 0.00000 0.00001 0.00000 0.00001 2.66200 R22 2.65767 -0.00001 -0.00002 -0.00001 -0.00003 2.65764 R23 2.63642 0.00000 -0.00001 0.00000 -0.00001 2.63641 R24 2.05786 0.00001 0.00002 0.00000 0.00002 2.05788 R25 2.63910 0.00000 0.00002 0.00000 0.00002 2.63912 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63625 0.00000 -0.00001 0.00000 -0.00001 2.63624 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63990 0.00000 0.00001 0.00000 0.00001 2.63991 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05496 0.00000 -0.00001 0.00000 -0.00001 2.05495 R32 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R33 2.07631 0.00000 0.00000 0.00000 0.00000 2.07630 R34 2.07009 0.00000 0.00000 0.00000 0.00000 2.07010 A1 2.17430 0.00000 0.00001 0.00000 0.00001 2.17431 A2 2.09511 0.00000 -0.00001 0.00000 -0.00001 2.09509 A3 2.01378 0.00000 0.00000 0.00000 0.00000 2.01378 A4 2.26189 0.00000 -0.00002 0.00000 -0.00002 2.26187 A5 2.03865 0.00000 0.00001 0.00000 0.00001 2.03866 A6 1.98260 0.00000 0.00001 0.00000 0.00001 1.98261 A7 1.85825 0.00000 -0.00008 0.00002 -0.00007 1.85818 A8 1.91029 -0.00008 0.00002 -0.00001 0.00001 1.91030 A9 2.06838 0.00007 -0.00004 0.00000 -0.00004 2.06835 A10 1.85846 -0.00023 -0.00002 -0.00001 -0.00003 1.85843 A11 1.80802 0.00021 0.00010 0.00002 0.00012 1.80814 A12 1.94428 0.00000 0.00003 -0.00001 0.00001 1.94430 A13 1.93647 0.00000 0.00000 0.00000 0.00000 1.93647 A14 1.94906 0.00000 -0.00003 0.00001 -0.00003 1.94903 A15 1.93908 0.00000 0.00001 0.00000 0.00001 1.93909 A16 1.87942 0.00000 0.00000 0.00000 -0.00001 1.87941 A17 1.87011 0.00000 0.00001 0.00000 0.00001 1.87012 A18 1.88657 0.00000 0.00002 0.00000 0.00002 1.88659 A19 1.95175 0.00000 0.00010 -0.00001 0.00009 1.95184 A20 1.94119 0.00000 -0.00007 0.00002 -0.00005 1.94114 A21 1.86203 0.00000 -0.00005 0.00000 -0.00006 1.86198 A22 1.92790 0.00000 0.00004 -0.00001 0.00004 1.92794 A23 1.90539 0.00000 0.00002 0.00001 0.00003 1.90542 A24 1.87238 0.00000 -0.00005 -0.00001 -0.00006 1.87232 A25 1.94075 0.00000 0.00005 0.00000 0.00005 1.94080 A26 1.94109 0.00000 0.00003 -0.00001 0.00002 1.94112 A27 1.95116 0.00000 -0.00006 0.00001 -0.00005 1.95111 A28 1.87794 0.00000 -0.00009 0.00000 -0.00009 1.87784 A29 1.87860 0.00000 0.00000 0.00000 0.00000 1.87860 A30 1.87074 0.00000 0.00008 0.00000 0.00008 1.87082 A31 1.92437 0.00000 -0.00003 -0.00001 -0.00004 1.92433 A32 1.93867 0.00000 -0.00020 0.00001 -0.00019 1.93848 A33 1.96658 0.00000 0.00014 0.00001 0.00014 1.96672 A34 1.87298 0.00000 -0.00003 0.00000 -0.00003 1.87295 A35 1.88431 0.00000 0.00002 -0.00001 0.00001 1.88433 A36 1.87335 0.00000 0.00010 0.00001 0.00011 1.87346 A37 2.10231 -0.00001 -0.00006 -0.00002 -0.00007 2.10224 A38 2.13547 0.00001 0.00005 0.00000 0.00005 2.13552 A39 2.04538 0.00001 0.00001 0.00001 0.00002 2.04540 A40 2.12311 0.00000 0.00001 -0.00001 0.00000 2.12311 A41 2.09184 0.00000 -0.00002 0.00000 -0.00002 2.09183 A42 2.06823 0.00000 0.00001 0.00001 0.00002 2.06825 A43 2.09373 0.00000 -0.00001 0.00000 -0.00001 2.09372 A44 2.09385 0.00000 0.00001 0.00000 0.00001 2.09386 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08722 0.00000 0.00000 0.00001 0.00000 2.08723 A47 2.09757 0.00000 0.00000 0.00000 -0.00001 2.09757 A48 2.09839 0.00000 0.00001 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00001 0.00000 0.00001 2.09514 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09247 0.00000 -0.00001 0.00000 0.00000 2.09247 A52 2.12179 0.00000 -0.00001 0.00000 -0.00002 2.12177 A53 2.09035 0.00000 0.00002 -0.00001 0.00001 2.09036 A54 2.07105 0.00001 0.00000 0.00001 0.00001 2.07105 A55 1.94415 0.00000 -0.00001 0.00000 -0.00001 1.94415 A56 1.94385 0.00000 0.00000 0.00000 0.00000 1.94385 A57 1.94516 0.00000 0.00000 0.00000 0.00001 1.94517 A58 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A59 1.88423 0.00000 0.00000 0.00000 0.00000 1.88422 A60 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 D1 -3.13697 0.00016 0.00004 -0.00001 0.00003 -3.13694 D2 -0.00647 -0.00016 0.00000 -0.00001 -0.00001 -0.00648 D3 0.00236 0.00016 0.00007 0.00002 0.00009 0.00245 D4 3.13285 -0.00016 0.00004 0.00002 0.00005 3.13291 D5 2.10764 0.00000 -0.00006 0.00002 -0.00004 2.10760 D6 -2.10253 0.00000 -0.00006 0.00001 -0.00004 -2.10258 D7 0.00202 0.00000 -0.00005 0.00002 -0.00003 0.00199 D8 -1.03178 0.00000 -0.00009 -0.00001 -0.00010 -1.03188 D9 1.04123 0.00000 -0.00010 -0.00001 -0.00010 1.04113 D10 -3.13740 0.00000 -0.00009 -0.00001 -0.00010 -3.13749 D11 -2.09440 -0.00063 0.00000 0.00000 0.00000 -2.09440 D12 2.18656 -0.00033 0.00006 0.00001 0.00007 2.18663 D13 -0.06860 -0.00033 0.00004 0.00004 0.00008 -0.06852 D14 1.05800 -0.00032 0.00004 0.00000 0.00004 1.05804 D15 -0.94423 -0.00001 0.00010 0.00001 0.00011 -0.94412 D16 3.08380 -0.00001 0.00008 0.00004 0.00012 3.08392 D17 0.91573 -0.00006 -0.00024 -0.00005 -0.00029 0.91544 D18 3.01261 -0.00006 -0.00026 -0.00005 -0.00031 3.01230 D19 -1.16279 -0.00006 -0.00026 -0.00004 -0.00030 -1.16309 D20 -1.08637 0.00009 -0.00014 -0.00005 -0.00020 -1.08656 D21 1.01052 0.00009 -0.00016 -0.00006 -0.00022 1.01030 D22 3.11830 0.00009 -0.00016 -0.00005 -0.00021 3.11809 D23 -3.04606 -0.00003 -0.00026 -0.00007 -0.00032 -3.04638 D24 -0.94917 -0.00003 -0.00028 -0.00007 -0.00035 -0.94952 D25 1.15861 -0.00003 -0.00028 -0.00006 -0.00034 1.15827 D26 1.16142 -0.00008 -0.00018 0.00001 -0.00017 1.16125 D27 -1.00312 -0.00008 -0.00026 0.00001 -0.00025 -1.00337 D28 -3.03962 -0.00008 -0.00014 0.00002 -0.00012 -3.03974 D29 -3.06930 0.00011 -0.00024 0.00005 -0.00019 -3.06949 D30 1.04934 0.00011 -0.00032 0.00005 -0.00027 1.04907 D31 -0.98716 0.00012 -0.00019 0.00006 -0.00014 -0.98729 D32 -1.07797 -0.00004 -0.00020 0.00004 -0.00016 -1.07812 D33 3.04067 -0.00004 -0.00028 0.00004 -0.00024 3.04043 D34 1.00418 -0.00003 -0.00015 0.00005 -0.00010 1.00407 D35 3.10166 0.00000 0.00112 0.00006 0.00118 3.10285 D36 -1.08897 0.00000 0.00106 0.00005 0.00111 -1.08786 D37 1.00146 0.00000 0.00113 0.00005 0.00119 1.00265 D38 -1.00954 0.00000 0.00113 0.00008 0.00121 -1.00833 D39 1.08301 0.00000 0.00107 0.00007 0.00114 1.08415 D40 -3.10974 0.00000 0.00115 0.00007 0.00122 -3.10853 D41 1.04530 0.00000 0.00111 0.00006 0.00118 1.04647 D42 3.13785 0.00000 0.00105 0.00006 0.00110 3.13895 D43 -1.05491 0.00000 0.00113 0.00006 0.00118 -1.05373 D44 -3.05351 0.00000 -0.00048 0.00016 -0.00032 -3.05383 D45 -0.97952 0.00000 -0.00066 0.00016 -0.00051 -0.98003 D46 1.12311 0.00000 -0.00058 0.00017 -0.00041 1.12270 D47 1.05166 0.00000 -0.00060 0.00016 -0.00043 1.05122 D48 3.12565 0.00000 -0.00078 0.00016 -0.00062 3.12503 D49 -1.05491 0.00000 -0.00069 0.00017 -0.00052 -1.05543 D50 -1.02335 0.00000 -0.00061 0.00016 -0.00045 -1.02381 D51 1.05064 0.00000 -0.00079 0.00015 -0.00064 1.05000 D52 -3.12992 0.00000 -0.00071 0.00017 -0.00054 -3.13046 D53 1.11932 0.00000 -0.00742 -0.00001 -0.00743 1.11189 D54 -2.02970 0.00000 -0.00804 -0.00002 -0.00806 -2.03776 D55 -3.05188 0.00000 -0.00732 -0.00001 -0.00733 -3.05922 D56 0.08228 0.00000 -0.00794 -0.00003 -0.00797 0.07431 D57 -0.96242 0.00000 -0.00729 -0.00002 -0.00731 -0.96973 D58 2.17174 0.00000 -0.00790 -0.00003 -0.00794 2.16380 D59 3.13572 0.00000 -0.00068 -0.00001 -0.00069 3.13503 D60 -0.00294 0.00000 -0.00080 0.00000 -0.00080 -0.00374 D61 0.00119 0.00000 -0.00009 0.00000 -0.00010 0.00109 D62 -3.13747 0.00000 -0.00021 0.00001 -0.00020 -3.13768 D63 -3.13395 0.00000 0.00071 0.00001 0.00073 -3.13322 D64 0.00578 0.00000 0.00076 0.00001 0.00077 0.00655 D65 0.00044 0.00000 0.00011 0.00000 0.00011 0.00056 D66 3.14018 0.00000 0.00016 0.00000 0.00016 3.14033 D67 -0.00205 0.00000 0.00001 0.00000 0.00001 -0.00203 D68 -3.14137 0.00000 -0.00003 0.00000 -0.00003 -3.14140 D69 3.13665 0.00000 0.00013 -0.00001 0.00012 3.13677 D70 -0.00267 0.00000 0.00009 -0.00001 0.00008 -0.00259 D71 0.00124 0.00000 0.00005 0.00000 0.00005 0.00129 D72 -3.13970 0.00000 -0.00001 0.00000 -0.00001 -3.13971 D73 3.14056 0.00000 0.00009 0.00000 0.00010 3.14066 D74 -0.00038 0.00000 0.00003 0.00000 0.00003 -0.00035 D75 0.00036 0.00000 -0.00003 0.00000 -0.00003 0.00032 D76 -3.14096 0.00000 -0.00010 0.00000 -0.00010 -3.14106 D77 3.14130 0.00000 0.00003 0.00000 0.00003 3.14133 D78 -0.00002 0.00000 -0.00004 0.00000 -0.00004 -0.00005 D79 -0.00121 0.00000 -0.00005 0.00000 -0.00005 -0.00127 D80 -3.14096 0.00000 -0.00010 0.00001 -0.00009 -3.14106 D81 3.14010 0.00000 0.00001 0.00000 0.00001 3.14011 D82 0.00035 0.00000 -0.00003 0.00000 -0.00003 0.00032 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.025699 0.001800 NO RMS Displacement 0.004882 0.001200 NO Predicted change in Energy=-4.736382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566297 0.519607 0.564989 2 6 0 0.608614 -0.069094 0.809263 3 6 0 1.565038 0.128550 1.966446 4 1 0 2.519627 0.471893 1.528638 5 6 0 1.854819 -1.238262 2.635428 6 1 0 2.180957 -1.977985 1.892123 7 1 0 2.641586 -1.158953 3.393208 8 1 0 0.956126 -1.639790 3.118373 9 14 0 1.156907 1.476249 3.273477 10 6 0 -0.398280 1.046321 4.267003 11 1 0 -0.599330 1.802128 5.035632 12 1 0 -1.279691 0.990386 3.619152 13 1 0 -0.304393 0.077167 4.770715 14 6 0 0.977254 3.183726 2.466139 15 1 0 0.833541 3.953447 3.233844 16 1 0 1.879223 3.449888 1.901990 17 1 0 0.131507 3.236130 1.772983 18 6 0 2.644463 1.562609 4.450140 19 6 0 3.908321 1.963928 3.974800 20 6 0 5.016291 2.043636 4.818860 21 6 0 4.886681 1.723525 6.172045 22 6 0 3.646185 1.323851 6.669606 23 6 0 2.542810 1.245131 5.816423 24 1 0 1.586439 0.931527 6.228147 25 1 0 3.536362 1.073299 7.721964 26 1 0 5.747248 1.786073 6.833312 27 1 0 5.979304 2.356899 4.422939 28 1 0 4.035220 2.223344 2.924808 29 6 0 -1.433659 0.230629 -0.628507 30 1 0 -2.426165 -0.129728 -0.324767 31 1 0 -1.600129 1.134384 -1.230777 32 1 0 -0.982705 -0.528305 -1.277095 33 1 0 -0.957233 1.264802 1.256912 34 1 0 0.947229 -0.816383 0.083201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336658 0.000000 3 C 2.580619 1.514227 0.000000 4 H 3.233237 2.112377 1.104898 0.000000 5 C 3.638491 2.500971 1.549092 2.142798 0.000000 6 H 3.942924 2.699761 2.195989 2.499744 1.098207 7 H 4.594224 3.463746 2.202787 2.480152 1.095227 8 H 3.674307 2.814221 2.196529 3.070993 1.096408 9 Si 3.349702 2.959909 1.921248 2.431091 2.874501 10 C 3.743069 3.770139 3.160614 4.042622 3.599696 11 H 4.651086 4.777321 4.111600 4.878158 4.585608 12 H 3.171510 3.547347 3.400983 4.367368 3.969854 13 H 4.237036 4.067932 3.370658 4.317633 3.309380 14 C 3.618626 3.669056 3.151076 3.257585 4.511402 15 H 4.568763 4.702130 4.095268 4.227510 5.324937 16 H 4.044093 3.897658 3.336788 3.068870 4.745237 17 H 3.053797 3.475758 3.427753 3.661124 4.871734 18 C 5.146963 4.479187 3.064378 3.120965 3.429518 19 C 5.808191 5.004186 3.590693 3.184078 4.032966 20 C 7.182156 6.322034 4.869801 4.419193 5.053032 21 C 7.913499 7.090471 5.591451 5.360109 5.520148 22 C 7.460440 6.746166 5.280116 5.331465 5.103725 23 C 6.145770 5.526297 4.126150 4.357011 4.093813 24 H 6.072505 5.596579 4.336742 4.813262 4.205669 25 H 8.268051 7.593563 6.156676 6.304977 5.834703 26 H 8.986471 8.132427 6.627567 6.346982 6.474553 27 H 7.816925 6.912916 5.521380 4.888721 5.756019 28 H 5.444761 4.633835 3.377635 2.704421 4.101293 29 C 1.503416 2.515532 3.966912 4.509984 4.860556 30 H 2.161576 3.240307 4.609346 5.315818 5.321506 31 H 2.161373 3.238621 4.610013 5.002564 5.702074 32 H 2.159812 2.663843 4.176483 4.597701 4.885019 33 H 1.089452 2.105124 2.855934 3.576464 4.009149 34 H 2.075511 1.095567 2.195723 2.494269 2.741453 6 7 8 9 10 6 H 0.000000 7 H 1.770946 0.000000 8 H 1.765865 1.774124 0.000000 9 Si 3.858568 3.027027 3.126351 0.000000 10 C 4.630220 3.855844 3.220086 1.894872 0.000000 11 H 5.648088 4.687120 4.235814 2.509135 1.096566 12 H 4.875442 4.477401 3.488192 2.508499 1.095320 13 H 4.322835 3.479124 2.695752 2.516853 1.096266 14 C 5.331196 4.742184 4.867459 1.897247 3.115077 15 H 6.228775 5.425040 5.595772 2.498529 3.322075 16 H 5.436262 4.903707 5.313805 2.509576 4.069084 17 H 5.603698 5.314355 5.124906 2.529843 3.360964 18 C 4.392504 2.919591 3.857388 1.898635 3.091662 19 C 4.781214 3.419832 4.736635 2.880966 4.412958 20 C 5.725237 4.234180 5.739706 4.195829 5.533241 21 C 6.272149 4.590323 6.007168 4.730123 5.658498 22 C 5.989437 4.231822 5.350779 4.213481 4.712454 23 C 5.091124 3.414872 4.256737 2.905292 3.330201 24 H 5.255456 3.676999 4.084074 3.035012 2.792557 25 H 6.718222 4.951939 5.933930 5.060950 5.236305 26 H 7.162535 5.491141 6.963631 5.817186 6.700798 27 H 6.294735 4.955998 6.550399 5.035109 6.512719 28 H 4.707004 3.688027 4.943894 2.994062 4.779414 29 C 4.929199 5.891753 4.821686 4.846450 5.069851 30 H 5.436564 6.369046 5.057213 5.325873 5.155557 31 H 5.808266 6.680776 5.757220 5.292109 5.628302 32 H 4.706832 5.945160 4.930984 5.413305 5.792928 33 H 4.557126 4.836305 3.944951 2.929306 3.069334 34 H 2.478630 3.734213 3.144893 3.934207 4.773286 11 12 13 14 15 11 H 0.000000 12 H 1.768681 0.000000 13 H 1.769932 1.763880 0.000000 14 C 3.316131 3.351713 4.074849 0.000000 15 H 3.150830 3.659774 4.322316 1.096584 0.000000 16 H 4.321811 4.356207 4.936903 1.096656 1.766596 17 H 3.638044 3.231592 4.376694 1.094760 1.772431 18 C 3.304900 4.051785 3.317387 3.056773 3.236498 19 C 4.633623 5.290534 4.684048 3.514985 3.736506 20 C 5.624990 6.495231 5.672653 4.811332 4.863646 21 C 5.603029 6.714083 5.623297 5.581178 5.480285 22 C 4.574169 5.803510 4.557090 5.315210 5.160446 23 C 3.285259 4.416380 3.250263 4.175346 4.114157 24 H 2.637731 3.876213 2.535604 4.426761 4.320267 25 H 4.985130 6.327267 4.945053 6.215032 5.978605 26 H 6.596284 7.768000 6.617932 6.616531 6.465153 27 H 6.630354 7.430104 6.693502 5.434447 5.517408 28 H 5.109996 5.500053 5.181282 3.237880 3.652330 29 C 5.937019 4.317817 5.518187 4.910206 5.823859 30 H 5.983584 4.257177 5.523465 5.509210 6.321528 31 H 6.380859 4.862636 6.230132 4.950747 5.814010 32 H 6.740060 5.134964 6.115775 5.624270 6.613125 33 H 3.833476 2.399888 3.766097 2.981064 3.787340 34 H 5.811628 4.552641 4.933333 4.656196 5.717583 16 17 18 19 20 16 H 0.000000 17 H 1.765459 0.000000 18 C 3.261975 4.035193 0.000000 19 C 3.259119 4.553111 1.408667 0.000000 20 C 4.508533 5.878820 2.448042 1.395130 0.000000 21 C 5.500773 6.652173 2.831677 2.417202 1.396560 22 C 5.511112 6.323503 2.446729 2.782156 2.412580 23 C 4.541375 5.111543 1.406363 2.402679 2.784035 24 H 5.014330 5.222692 2.163097 3.396257 3.871273 25 H 6.501260 7.187576 3.426331 3.869471 3.399964 26 H 6.484431 7.697152 3.918766 3.403583 2.158392 27 H 4.935633 6.480127 3.428236 2.155046 1.087328 28 H 2.683075 4.194212 2.167352 1.088983 2.140614 29 C 5.267090 4.153304 6.648150 7.261647 8.634967 30 H 6.025651 4.719242 7.167636 7.936964 9.304330 31 H 5.223187 4.054439 7.104417 7.624251 9.011207 32 H 5.841509 4.971460 7.094327 7.597089 8.931041 33 H 3.638161 2.310372 4.822614 5.616878 6.998360 34 H 4.730505 4.465829 5.254556 5.625189 6.867565 21 22 23 24 25 21 C 0.000000 22 C 1.395040 0.000000 23 C 2.418483 1.396980 0.000000 24 H 3.394408 2.142745 1.087432 0.000000 25 H 2.156015 1.087334 2.155866 2.460444 0.000000 26 H 1.087089 2.157525 3.405158 4.290548 2.487119 27 H 2.157397 3.399727 3.871345 4.958601 4.301065 28 H 3.394017 3.870910 3.397885 4.310147 4.958242 29 C 9.403348 8.958929 7.640593 7.525023 9.754054 30 H 9.955945 9.375905 8.018427 7.756800 10.087066 31 H 9.860404 9.485555 8.175527 8.113625 10.321765 32 H 9.747313 9.381213 8.117409 8.065995 10.196576 33 H 7.649856 7.105787 5.748029 5.594151 7.875657 34 H 7.684039 7.432745 6.298060 6.420604 8.284034 26 27 28 29 30 26 H 0.000000 27 H 2.487889 0.000000 28 H 4.289365 2.457986 0.000000 29 C 10.472038 9.219011 6.819502 0.000000 30 H 11.032365 9.968748 7.605668 1.098719 0.000000 31 H 10.928778 9.534508 7.086034 1.098733 1.761013 32 H 10.790149 9.449040 7.099798 1.095448 1.774646 33 H 8.736020 7.702724 5.350259 2.202567 2.569861 34 H 8.681991 7.363751 5.181734 2.696551 3.466658 31 32 33 34 31 H 0.000000 32 H 1.774230 0.000000 33 H 2.572726 3.104363 0.000000 34 H 3.467140 2.378662 3.055471 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2780140 0.3042639 0.2982234 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1044204103 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000016 -0.000135 0.000080 Rot= 1.000000 0.000031 0.000025 0.000047 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938127193 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388890 -0.000601344 0.000425162 2 6 0.000660522 0.000783319 -0.000677175 3 6 -0.000510859 0.000591455 0.000318529 4 1 0.000245239 -0.000766787 -0.000069009 5 6 -0.000000178 0.000003734 -0.000002449 6 1 0.000001551 0.000001709 -0.000004313 7 1 0.000001381 -0.000000153 -0.000003873 8 1 0.000000817 -0.000000281 -0.000003831 9 14 -0.000000421 -0.000000303 0.000002200 10 6 0.000000418 -0.000003668 -0.000001278 11 1 -0.000000889 -0.000003434 0.000000496 12 1 -0.000000701 -0.000001729 -0.000001269 13 1 -0.000001286 -0.000003355 -0.000001222 14 6 0.000001117 0.000000013 0.000000502 15 1 -0.000001533 -0.000000326 0.000004895 16 1 0.000000038 0.000001906 0.000004292 17 1 -0.000001517 0.000001930 0.000004124 18 6 -0.000002298 -0.000003059 0.000008066 19 6 -0.000002893 -0.000002135 -0.000001748 20 6 0.000001693 -0.000001619 0.000006249 21 6 -0.000002125 -0.000002275 -0.000000140 22 6 -0.000001284 -0.000004717 0.000001993 23 6 -0.000001901 -0.000003879 -0.000000041 24 1 -0.000001312 -0.000003728 -0.000001908 25 1 -0.000001195 -0.000005657 0.000000443 26 1 -0.000001355 -0.000003707 0.000002910 27 1 -0.000001052 -0.000000180 0.000003779 28 1 -0.000000811 0.000002392 -0.000000449 29 6 0.000001480 0.000005008 -0.000002668 30 1 0.000001816 0.000003509 -0.000002881 31 1 0.000001581 0.000004910 -0.000000234 32 1 0.000002301 0.000004943 -0.000003471 33 1 0.000000273 0.000002770 -0.000001479 34 1 0.000002271 0.000004737 -0.000004203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783319 RMS 0.000187027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632027 RMS 0.000076351 Search for a local minimum. Step number 19 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 14 15 16 17 18 19 DE= -8.67D-08 DEPred=-4.74D-08 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.93D-02 DXMaxT set to 5.90D-01 ITU= 0 0 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00022 0.00076 0.00127 0.00252 0.00298 Eigenvalues --- 0.00591 0.01100 0.01210 0.02008 0.02036 Eigenvalues --- 0.02088 0.02133 0.02164 0.02413 0.02476 Eigenvalues --- 0.02527 0.02646 0.02709 0.02807 0.02937 Eigenvalues --- 0.03286 0.03565 0.03761 0.04330 0.04628 Eigenvalues --- 0.04949 0.05182 0.05266 0.05411 0.05481 Eigenvalues --- 0.07009 0.07124 0.08197 0.08948 0.11486 Eigenvalues --- 0.11840 0.12250 0.12418 0.12803 0.13168 Eigenvalues --- 0.13284 0.13950 0.14097 0.14519 0.14617 Eigenvalues --- 0.14972 0.15037 0.15500 0.15736 0.15924 Eigenvalues --- 0.16017 0.16076 0.16172 0.16664 0.16886 Eigenvalues --- 0.17173 0.18183 0.18900 0.19197 0.19748 Eigenvalues --- 0.19808 0.21870 0.22127 0.23243 0.23782 Eigenvalues --- 0.27996 0.31609 0.32158 0.33441 0.33569 Eigenvalues --- 0.33737 0.33755 0.33904 0.33951 0.33978 Eigenvalues --- 0.34054 0.34131 0.34234 0.34375 0.34426 Eigenvalues --- 0.34658 0.35080 0.35135 0.35139 0.35169 Eigenvalues --- 0.35202 0.35604 0.35748 0.37189 0.41465 Eigenvalues --- 0.42134 0.45601 0.46227 0.49109 0.60127 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.28689216D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88193 -0.85021 0.02371 -0.04194 -0.01349 Iteration 1 RMS(Cart)= 0.00357150 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52592 0.00000 0.00000 0.00000 0.00000 2.52592 R2 2.84104 0.00000 0.00000 0.00000 0.00000 2.84104 R3 2.05877 0.00000 0.00000 0.00000 0.00000 2.05876 R4 2.86147 0.00000 -0.00001 0.00000 -0.00001 2.86147 R5 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R6 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 R7 2.92736 0.00000 0.00000 0.00000 0.00000 2.92735 R8 3.63063 0.00000 -0.00001 0.00001 0.00000 3.63063 R9 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 R10 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R11 2.07191 0.00000 -0.00001 0.00000 -0.00001 2.07191 R12 3.58079 0.00000 0.00000 0.00000 0.00000 3.58078 R13 3.58528 0.00000 0.00001 0.00000 0.00002 3.58530 R14 3.58790 0.00000 -0.00001 0.00000 -0.00001 3.58789 R15 2.07221 0.00000 0.00001 0.00000 0.00001 2.07222 R16 2.06986 0.00000 0.00000 0.00000 0.00000 2.06985 R17 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R18 2.07224 0.00000 0.00000 0.00000 0.00001 2.07225 R19 2.07238 0.00000 0.00001 0.00000 0.00000 2.07238 R20 2.06880 0.00000 0.00001 0.00000 0.00001 2.06880 R21 2.66200 0.00000 0.00001 0.00000 0.00001 2.66200 R22 2.65764 0.00000 -0.00002 0.00000 -0.00002 2.65762 R23 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R24 2.05788 0.00000 0.00002 0.00000 0.00001 2.05789 R25 2.63912 0.00000 0.00001 0.00000 0.00001 2.63913 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63624 0.00000 -0.00001 0.00000 -0.00001 2.63624 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63991 0.00000 0.00001 0.00000 0.00001 2.63992 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05495 0.00000 -0.00001 0.00000 -0.00001 2.05494 R32 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R33 2.07630 0.00000 0.00000 0.00000 0.00000 2.07630 R34 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 A1 2.17431 0.00000 0.00001 0.00000 0.00001 2.17431 A2 2.09509 0.00000 -0.00001 0.00001 0.00000 2.09509 A3 2.01378 0.00000 0.00000 0.00000 0.00000 2.01378 A4 2.26187 0.00000 -0.00001 0.00001 0.00000 2.26187 A5 2.03866 0.00000 0.00000 -0.00001 0.00000 2.03866 A6 1.98261 0.00000 0.00001 0.00000 0.00000 1.98261 A7 1.85818 0.00000 -0.00005 0.00000 -0.00005 1.85813 A8 1.91030 -0.00008 0.00000 0.00001 0.00001 1.91031 A9 2.06835 0.00007 -0.00003 0.00000 -0.00003 2.06831 A10 1.85843 -0.00023 -0.00002 0.00000 -0.00002 1.85841 A11 1.80814 0.00021 0.00009 0.00000 0.00009 1.80822 A12 1.94430 0.00000 0.00000 0.00001 0.00001 1.94431 A13 1.93647 0.00000 0.00000 0.00000 0.00000 1.93646 A14 1.94903 0.00000 -0.00002 0.00000 -0.00002 1.94901 A15 1.93909 0.00000 0.00001 0.00001 0.00001 1.93910 A16 1.87941 0.00000 -0.00001 0.00000 -0.00001 1.87940 A17 1.87012 0.00000 0.00001 0.00000 0.00000 1.87012 A18 1.88659 0.00000 0.00001 0.00000 0.00002 1.88661 A19 1.95184 0.00000 0.00007 0.00002 0.00009 1.95193 A20 1.94114 0.00000 -0.00004 -0.00002 -0.00005 1.94108 A21 1.86198 0.00000 -0.00004 0.00000 -0.00004 1.86194 A22 1.92794 0.00000 0.00003 -0.00001 0.00002 1.92796 A23 1.90542 0.00000 0.00002 0.00000 0.00002 1.90544 A24 1.87232 0.00000 -0.00004 0.00000 -0.00005 1.87227 A25 1.94080 0.00000 0.00003 -0.00002 0.00002 1.94081 A26 1.94112 0.00000 0.00002 0.00000 0.00002 1.94114 A27 1.95111 0.00000 -0.00004 0.00002 -0.00002 1.95109 A28 1.87784 0.00000 -0.00007 0.00000 -0.00007 1.87777 A29 1.87860 0.00000 0.00000 0.00000 -0.00001 1.87859 A30 1.87082 0.00000 0.00006 0.00000 0.00006 1.87087 A31 1.92433 0.00000 -0.00003 0.00000 -0.00003 1.92430 A32 1.93848 0.00000 -0.00014 0.00000 -0.00014 1.93834 A33 1.96672 0.00000 0.00010 0.00000 0.00010 1.96682 A34 1.87295 0.00000 -0.00002 0.00000 -0.00002 1.87293 A35 1.88433 0.00000 0.00001 0.00000 0.00000 1.88433 A36 1.87346 0.00000 0.00008 0.00001 0.00009 1.87354 A37 2.10224 -0.00001 -0.00006 -0.00001 -0.00007 2.10217 A38 2.13552 0.00000 0.00004 0.00001 0.00005 2.13557 A39 2.04540 0.00000 0.00001 0.00000 0.00002 2.04542 A40 2.12311 0.00000 0.00000 0.00000 0.00000 2.12310 A41 2.09183 0.00000 -0.00001 0.00000 -0.00002 2.09181 A42 2.06825 0.00000 0.00001 0.00000 0.00002 2.06827 A43 2.09372 0.00000 -0.00001 0.00000 -0.00001 2.09371 A44 2.09386 0.00000 0.00001 0.00000 0.00001 2.09387 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08723 0.00000 0.00000 0.00000 0.00001 2.08723 A47 2.09757 0.00000 0.00000 0.00000 0.00000 2.09756 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00001 0.00000 0.00001 2.09515 A50 2.09557 0.00000 0.00000 0.00000 -0.00001 2.09557 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12177 0.00000 -0.00001 0.00000 -0.00001 2.12176 A53 2.09036 0.00000 0.00001 0.00000 0.00000 2.09036 A54 2.07105 0.00000 0.00000 0.00001 0.00001 2.07106 A55 1.94415 0.00000 0.00000 0.00000 0.00000 1.94414 A56 1.94385 0.00000 0.00000 -0.00001 -0.00001 1.94384 A57 1.94517 0.00000 0.00000 0.00000 0.00001 1.94518 A58 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A59 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A60 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 D1 -3.13694 0.00016 0.00001 -0.00001 0.00000 -3.13693 D2 -0.00648 -0.00016 0.00000 0.00000 0.00000 -0.00648 D3 0.00245 0.00016 0.00007 -0.00001 0.00006 0.00251 D4 3.13291 -0.00016 0.00005 0.00000 0.00006 3.13296 D5 2.10760 0.00000 -0.00003 -0.00001 -0.00004 2.10756 D6 -2.10258 0.00000 -0.00003 -0.00001 -0.00004 -2.10262 D7 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00195 D8 -1.03188 0.00000 -0.00008 -0.00001 -0.00009 -1.03198 D9 1.04113 0.00000 -0.00008 -0.00001 -0.00010 1.04103 D10 -3.13749 0.00000 -0.00008 -0.00002 -0.00009 -3.13759 D11 -2.09440 -0.00063 0.00000 0.00000 0.00000 -2.09440 D12 2.18663 -0.00033 0.00005 0.00000 0.00005 2.18668 D13 -0.06852 -0.00032 0.00006 -0.00001 0.00005 -0.06847 D14 1.05804 -0.00031 0.00002 -0.00001 0.00001 1.05805 D15 -0.94412 -0.00001 0.00006 -0.00001 0.00005 -0.94407 D16 3.08392 -0.00001 0.00008 -0.00002 0.00006 3.08397 D17 0.91544 -0.00006 -0.00022 -0.00006 -0.00028 0.91516 D18 3.01230 -0.00006 -0.00024 -0.00006 -0.00030 3.01200 D19 -1.16309 -0.00006 -0.00023 -0.00006 -0.00029 -1.16338 D20 -1.08656 0.00009 -0.00015 -0.00006 -0.00021 -1.08677 D21 1.01030 0.00009 -0.00017 -0.00006 -0.00023 1.01006 D22 3.11809 0.00009 -0.00016 -0.00006 -0.00022 3.11787 D23 -3.04638 -0.00003 -0.00025 -0.00005 -0.00030 -3.04668 D24 -0.94952 -0.00003 -0.00027 -0.00006 -0.00033 -0.94985 D25 1.15827 -0.00003 -0.00026 -0.00005 -0.00031 1.15796 D26 1.16125 -0.00008 -0.00012 -0.00005 -0.00017 1.16109 D27 -1.00337 -0.00008 -0.00018 -0.00004 -0.00022 -1.00359 D28 -3.03974 -0.00008 -0.00008 -0.00003 -0.00011 -3.03985 D29 -3.06949 0.00011 -0.00013 -0.00006 -0.00019 -3.06968 D30 1.04907 0.00011 -0.00019 -0.00005 -0.00024 1.04883 D31 -0.98729 0.00011 -0.00009 -0.00004 -0.00014 -0.98743 D32 -1.07812 -0.00004 -0.00010 -0.00006 -0.00016 -1.07829 D33 3.04043 -0.00004 -0.00016 -0.00005 -0.00021 3.04022 D34 1.00407 -0.00004 -0.00007 -0.00004 -0.00011 1.00396 D35 3.10285 0.00000 0.00090 -0.00003 0.00087 3.10372 D36 -1.08786 0.00000 0.00085 -0.00005 0.00080 -1.08706 D37 1.00265 0.00000 0.00091 -0.00003 0.00088 1.00352 D38 -1.00833 0.00000 0.00093 -0.00005 0.00088 -1.00745 D39 1.08415 0.00000 0.00087 -0.00006 0.00081 1.08496 D40 -3.10853 0.00000 0.00093 -0.00004 0.00089 -3.10764 D41 1.04647 0.00000 0.00090 -0.00005 0.00085 1.04732 D42 3.13895 0.00000 0.00085 -0.00006 0.00078 3.13973 D43 -1.05373 0.00000 0.00090 -0.00005 0.00085 -1.05287 D44 -3.05383 0.00000 -0.00016 0.00002 -0.00014 -3.05398 D45 -0.98003 0.00000 -0.00030 0.00002 -0.00028 -0.98031 D46 1.12270 0.00000 -0.00022 0.00003 -0.00019 1.12251 D47 1.05122 0.00000 -0.00024 0.00001 -0.00024 1.05099 D48 3.12503 0.00000 -0.00038 0.00001 -0.00037 3.12466 D49 -1.05543 0.00000 -0.00030 0.00001 -0.00029 -1.05571 D50 -1.02381 0.00000 -0.00026 0.00001 -0.00024 -1.02405 D51 1.05000 0.00000 -0.00039 0.00001 -0.00038 1.04962 D52 -3.13046 0.00000 -0.00032 0.00002 -0.00029 -3.13075 D53 1.11189 0.00000 -0.00546 0.00002 -0.00544 1.10645 D54 -2.03776 0.00000 -0.00592 0.00002 -0.00590 -2.04367 D55 -3.05922 0.00000 -0.00539 0.00005 -0.00535 -3.06456 D56 0.07431 0.00000 -0.00585 0.00005 -0.00580 0.06851 D57 -0.96973 0.00000 -0.00537 0.00004 -0.00534 -0.97506 D58 2.16380 0.00000 -0.00584 0.00004 -0.00580 2.15801 D59 3.13503 0.00000 -0.00051 0.00000 -0.00050 3.13452 D60 -0.00374 0.00000 -0.00058 0.00001 -0.00057 -0.00431 D61 0.00109 0.00000 -0.00007 0.00000 -0.00007 0.00102 D62 -3.13768 0.00000 -0.00014 0.00001 -0.00013 -3.13781 D63 -3.13322 0.00000 0.00053 0.00000 0.00053 -3.13269 D64 0.00655 0.00000 0.00056 0.00000 0.00055 0.00710 D65 0.00056 0.00000 0.00008 0.00000 0.00009 0.00064 D66 3.14033 0.00000 0.00011 0.00000 0.00011 3.14044 D67 -0.00203 0.00000 0.00001 0.00000 0.00001 -0.00202 D68 -3.14140 0.00000 -0.00002 0.00000 -0.00002 -3.14142 D69 3.13677 0.00000 0.00008 -0.00001 0.00007 3.13684 D70 -0.00259 0.00000 0.00005 -0.00001 0.00004 -0.00255 D71 0.00129 0.00000 0.00004 0.00000 0.00004 0.00133 D72 -3.13971 0.00000 -0.00001 0.00000 0.00000 -3.13972 D73 3.14066 0.00000 0.00007 0.00000 0.00006 3.14072 D74 -0.00035 0.00000 0.00002 0.00000 0.00002 -0.00033 D75 0.00032 0.00000 -0.00002 0.00000 -0.00002 0.00030 D76 -3.14106 0.00000 -0.00007 0.00000 -0.00006 -3.14112 D77 3.14133 0.00000 0.00002 0.00000 0.00002 3.14135 D78 -0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00008 D79 -0.00127 0.00000 -0.00004 0.00000 -0.00004 -0.00131 D80 -3.14106 0.00000 -0.00007 0.00000 -0.00007 -3.14112 D81 3.14011 0.00000 0.00001 0.00000 0.00000 3.14012 D82 0.00032 0.00000 -0.00002 0.00000 -0.00002 0.00030 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.018828 0.001800 NO RMS Displacement 0.003572 0.001200 NO Predicted change in Energy=-5.542990D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566368 0.519996 0.564989 2 6 0 0.609032 -0.068028 0.808544 3 6 0 1.565538 0.129387 1.965694 4 1 0 2.519761 0.473799 1.527921 5 6 0 1.856537 -1.237753 2.633469 6 1 0 2.182834 -1.976674 1.889434 7 1 0 2.643610 -1.158495 3.390933 8 1 0 0.958344 -1.640268 3.116516 9 14 0 1.156565 1.475670 3.273919 10 6 0 -0.398239 1.043954 4.267264 11 1 0 -0.600195 1.799457 5.035960 12 1 0 -1.279555 0.987189 3.619358 13 1 0 -0.303323 0.074853 4.770883 14 6 0 0.975789 3.183704 2.467989 15 1 0 0.831449 3.952656 3.236352 16 1 0 1.877747 3.450904 1.904310 17 1 0 0.130132 3.236182 1.774724 18 6 0 2.644209 1.562055 4.450460 19 6 0 3.909153 1.958396 3.973824 20 6 0 5.017155 2.038611 4.817792 21 6 0 4.886478 1.724037 6.172179 22 6 0 3.644910 1.329318 6.671010 23 6 0 2.541507 1.250026 5.817908 24 1 0 1.584304 0.940291 6.230616 25 1 0 3.534279 1.083040 7.724291 26 1 0 5.747068 1.786994 6.833378 27 1 0 5.981026 2.347932 4.420863 28 1 0 4.036892 2.213380 2.922842 29 6 0 -1.433766 0.231350 -0.628561 30 1 0 -2.425926 -0.130028 -0.324904 31 1 0 -1.601065 1.135484 -1.230028 32 1 0 -0.982371 -0.526692 -1.277886 33 1 0 -0.957690 1.264374 1.257569 34 1 0 0.948053 -0.814474 0.081804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336658 0.000000 3 C 2.580615 1.514224 0.000000 4 H 3.233197 2.112337 1.104901 0.000000 5 C 3.638511 2.500976 1.549089 2.142782 0.000000 6 H 3.942794 2.699650 2.195988 2.499805 1.098208 7 H 4.594263 3.463721 2.202768 2.480027 1.095225 8 H 3.674477 2.814373 2.196533 3.070984 1.096405 9 Si 3.349644 2.959877 1.921247 2.431164 2.874509 10 C 3.742945 3.770125 3.160709 4.042747 3.599929 11 H 4.650565 4.777110 4.111699 4.878303 4.586081 12 H 3.171132 3.546959 3.400733 4.367206 3.969562 13 H 4.237557 4.068530 3.371158 4.318074 3.310056 14 C 3.618701 3.669064 3.151024 3.257478 4.511362 15 H 4.568723 4.702087 4.095222 4.227479 5.324906 16 H 4.044466 3.897849 3.336723 3.068714 4.745064 17 H 3.053888 3.475723 3.427686 3.660874 4.871757 18 C 5.146900 4.479137 3.064332 3.121061 3.429404 19 C 5.806844 5.001619 3.587533 3.180705 4.028046 20 C 7.181104 6.320091 4.867572 4.416884 5.049291 21 C 7.913521 7.090601 5.591607 5.360371 5.520436 22 C 7.461458 6.748158 5.282388 5.333783 5.107825 23 C 6.146950 5.528604 4.128911 4.359701 4.098645 24 H 6.074650 5.600601 4.341369 4.817472 4.213960 25 H 8.269700 7.596683 6.160101 6.308362 5.841008 26 H 8.986515 8.132598 6.627760 6.347272 6.474918 27 H 7.815208 6.909706 5.517819 4.884859 5.750072 28 H 5.442152 4.628748 3.371461 2.696968 4.092433 29 C 1.503415 2.515535 3.966910 4.509941 4.860575 30 H 2.161572 3.240295 4.609329 5.315768 5.321514 31 H 2.161368 3.238633 4.610016 5.002532 5.702094 32 H 2.159815 2.663855 4.176493 4.597659 4.885049 33 H 1.089449 2.105121 2.855926 3.576418 4.009191 34 H 2.075512 1.095568 2.195724 2.494227 2.741442 6 7 8 9 10 6 H 0.000000 7 H 1.770941 0.000000 8 H 1.765864 1.774129 0.000000 9 Si 3.858589 3.027181 3.126202 0.000000 10 C 4.630357 3.856369 3.220184 1.894870 0.000000 11 H 5.648455 4.688056 4.236156 2.509150 1.096570 12 H 4.874963 4.477429 3.487775 2.508510 1.095319 13 H 4.323481 3.479917 2.696363 2.516836 1.096265 14 C 5.331152 4.742167 4.867402 1.897256 3.115104 15 H 6.228754 5.425098 5.595647 2.498513 3.321967 16 H 5.436166 4.903382 5.313642 2.509479 4.069039 17 H 5.603625 5.314404 5.125047 2.529931 3.361219 18 C 4.392530 2.919587 3.856996 1.898630 3.091679 19 C 4.775943 3.414143 4.732086 2.880908 4.413155 20 C 5.721116 4.229791 5.736065 4.195784 5.533437 21 C 6.272707 4.590727 6.007151 4.730100 5.658573 22 C 5.994224 4.236829 5.354485 4.213491 4.712375 23 C 5.096386 3.420762 4.261189 2.905316 3.330026 24 H 5.264294 3.686575 4.092522 3.035070 2.792127 25 H 6.725609 4.959412 5.939987 5.060978 5.236150 26 H 7.163207 5.491610 6.963697 5.817163 6.700884 27 H 6.287815 4.949155 6.544800 5.035052 6.512985 28 H 4.697022 3.678300 4.936150 2.993953 4.779688 29 C 4.929043 5.891773 4.821902 4.846390 5.069688 30 H 5.436365 6.369096 5.057418 5.325789 5.155361 31 H 5.808138 6.680785 5.757415 5.292050 5.628090 32 H 4.706685 5.945148 4.931247 5.413264 5.792825 33 H 4.557032 4.836414 3.945100 2.929229 3.069175 34 H 2.478491 3.734113 3.145079 3.934188 4.773294 11 12 13 14 15 11 H 0.000000 12 H 1.768636 0.000000 13 H 1.769932 1.763915 0.000000 14 C 3.315772 3.352149 4.074850 0.000000 15 H 3.150312 3.660195 4.322019 1.096587 0.000000 16 H 4.321425 4.356586 4.936804 1.096658 1.766587 17 H 3.637749 3.232315 4.377083 1.094763 1.772439 18 C 3.305348 4.051806 3.316985 3.056725 3.236531 19 C 4.635473 5.290707 4.682733 3.517605 3.740748 20 C 5.626670 6.495406 5.671511 4.813051 4.866689 21 C 5.603594 6.714150 5.622942 5.580783 5.479880 22 C 4.573328 5.803447 4.557709 5.313035 5.156970 23 C 3.283840 4.416246 3.251208 4.172834 4.110102 24 H 2.633895 3.875895 2.538295 4.422731 4.313554 25 H 4.983397 6.327138 4.946337 6.211874 5.973406 26 H 6.596864 7.768079 6.617594 6.616081 6.464673 27 H 6.632620 7.430348 6.691969 5.437337 5.522350 28 H 5.112649 5.500300 5.179385 3.243266 3.660360 29 C 5.936379 4.317393 5.518730 4.910292 5.823819 30 H 5.982898 4.256705 5.523989 5.509331 6.321498 31 H 6.380064 4.862294 6.230571 4.950830 5.813961 32 H 6.739561 5.134506 6.116418 5.624323 6.613081 33 H 3.832800 2.399682 3.766501 2.981154 3.787276 34 H 5.811487 4.552199 4.933995 4.656187 5.717543 16 17 18 19 20 16 H 0.000000 17 H 1.765519 0.000000 18 C 3.261610 4.035202 0.000000 19 C 3.261454 4.555193 1.408670 0.000000 20 C 4.509860 5.880259 2.448043 1.395129 0.000000 21 C 5.499931 6.651844 2.831664 2.417199 1.396566 22 C 5.508668 6.321662 2.446714 2.782153 2.412586 23 C 4.538799 5.109490 1.406351 2.402684 2.784050 24 H 5.010610 5.219263 2.163086 3.396258 3.871284 25 H 6.497928 7.184817 3.426317 3.869468 3.399967 26 H 6.483514 7.696759 3.918753 3.403580 2.158395 27 H 4.938267 6.482592 3.428240 2.155050 1.087327 28 H 2.689011 4.198461 2.167351 1.088990 2.140630 29 C 5.267550 4.153380 6.648091 7.260263 8.633848 30 H 6.026116 4.719452 7.167532 7.935603 9.303213 31 H 5.223733 4.054443 7.104384 7.623633 9.010695 32 H 5.841911 4.971449 7.094286 7.594941 8.929299 33 H 3.638529 2.310590 4.822535 5.616571 6.998100 34 H 4.730678 4.465735 5.254521 5.621810 6.864931 21 22 23 24 25 21 C 0.000000 22 C 1.395037 0.000000 23 C 2.418488 1.396985 0.000000 24 H 3.394410 2.142751 1.087428 0.000000 25 H 2.156008 1.087333 2.155870 2.460456 0.000000 26 H 1.087089 2.157522 3.405163 4.290551 2.487109 27 H 2.157403 3.399732 3.871360 4.958611 4.301065 28 H 3.394031 3.870915 3.397888 4.310141 4.958246 29 C 9.403385 8.960034 7.641823 7.527260 9.755869 30 H 9.955947 9.376969 8.019606 7.759018 10.088861 31 H 9.860390 9.486002 8.176028 8.114548 10.322517 32 H 9.747443 9.383040 8.119405 8.069539 10.199537 33 H 7.649769 7.105876 5.748154 5.594458 7.875859 34 H 7.684263 7.435491 6.301123 6.425878 8.288350 26 27 28 29 30 26 H 0.000000 27 H 2.487894 0.000000 28 H 4.289382 2.458013 0.000000 29 C 10.472102 9.217144 6.816818 0.000000 30 H 11.032397 9.966917 7.603120 1.098719 0.000000 31 H 10.928771 9.533662 7.084826 1.098732 1.761013 32 H 10.790324 9.446063 7.095570 1.095449 1.774646 33 H 8.735934 7.702357 5.349728 2.202561 2.569882 34 H 8.682277 7.359285 5.174971 2.696558 3.466643 31 32 33 34 31 H 0.000000 32 H 1.774232 0.000000 33 H 2.572681 3.104362 0.000000 34 H 3.467166 2.378679 3.055469 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2781290 0.3043356 0.2981493 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1076036185 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000010 -0.000105 0.000060 Rot= 1.000000 0.000022 0.000019 0.000034 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938127191 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386990 -0.000599127 0.000422638 2 6 0.000659042 0.000782994 -0.000677559 3 6 -0.000512851 0.000589409 0.000321955 4 1 0.000244566 -0.000765948 -0.000072080 5 6 0.000000803 0.000001492 -0.000003019 6 1 0.000001564 0.000001920 -0.000003960 7 1 0.000000265 -0.000000082 -0.000002772 8 1 0.000000958 -0.000000160 -0.000004023 9 14 0.000000721 -0.000000517 0.000000530 10 6 -0.000000553 -0.000003066 -0.000000810 11 1 -0.000001262 -0.000003543 0.000000189 12 1 -0.000000620 -0.000001719 -0.000001110 13 1 0.000000100 -0.000002962 -0.000002043 14 6 -0.000000643 0.000000378 0.000002519 15 1 -0.000001149 -0.000000217 0.000004197 16 1 -0.000000477 0.000001537 0.000003461 17 1 -0.000000708 0.000001304 0.000003133 18 6 -0.000000816 -0.000000804 0.000001473 19 6 -0.000001371 -0.000000177 0.000001941 20 6 -0.000000443 -0.000001073 0.000004952 21 6 -0.000000673 -0.000003487 0.000000473 22 6 -0.000002197 -0.000004405 0.000001234 23 6 -0.000000489 -0.000003672 -0.000000217 24 1 -0.000001527 -0.000004870 0.000000400 25 1 -0.000001645 -0.000005731 0.000000928 26 1 -0.000001554 -0.000003892 0.000002801 27 1 -0.000000859 -0.000000216 0.000003698 28 1 -0.000000498 0.000001900 0.000003926 29 6 0.000001807 0.000004650 -0.000002001 30 1 0.000001694 0.000003439 -0.000003077 31 1 0.000001502 0.000004919 -0.000000875 32 1 0.000002211 0.000005084 -0.000003284 33 1 0.000000335 0.000002386 -0.000000502 34 1 0.000001757 0.000004256 -0.000003118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782994 RMS 0.000186824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630522 RMS 0.000076164 Search for a local minimum. Step number 20 out of a maximum of 186 on scan point 49 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 14 15 16 17 18 19 20 DE= 1.63D-09 DEPred=-5.54D-09 R=-2.94D-01 Trust test=-2.94D-01 RLast= 1.41D-02 DXMaxT set to 2.95D-01 ITU= -1 0 0 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00030 0.00076 0.00127 0.00252 0.00294 Eigenvalues --- 0.00589 0.01100 0.01210 0.02011 0.02038 Eigenvalues --- 0.02091 0.02133 0.02165 0.02416 0.02496 Eigenvalues --- 0.02530 0.02649 0.02711 0.02784 0.02938 Eigenvalues --- 0.03284 0.03563 0.03729 0.04312 0.04613 Eigenvalues --- 0.04938 0.05176 0.05263 0.05400 0.05465 Eigenvalues --- 0.07008 0.07124 0.08191 0.08927 0.11491 Eigenvalues --- 0.11837 0.12250 0.12393 0.12661 0.13165 Eigenvalues --- 0.13260 0.13964 0.14096 0.14536 0.14604 Eigenvalues --- 0.14950 0.15057 0.15551 0.15708 0.15919 Eigenvalues --- 0.16010 0.16070 0.16174 0.16659 0.16902 Eigenvalues --- 0.17164 0.18188 0.18906 0.19185 0.19710 Eigenvalues --- 0.19834 0.21837 0.22117 0.23070 0.24317 Eigenvalues --- 0.28007 0.31596 0.32157 0.33429 0.33567 Eigenvalues --- 0.33734 0.33755 0.33900 0.33950 0.33978 Eigenvalues --- 0.34049 0.34130 0.34234 0.34366 0.34431 Eigenvalues --- 0.34655 0.35095 0.35133 0.35140 0.35171 Eigenvalues --- 0.35221 0.35579 0.35747 0.37312 0.41452 Eigenvalues --- 0.42090 0.45541 0.46211 0.48690 0.60115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.25087425D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71726 0.01150 0.24689 0.01143 0.01292 Iteration 1 RMS(Cart)= 0.00236749 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52592 0.00000 0.00000 0.00000 0.00000 2.52592 R2 2.84104 0.00000 0.00000 0.00000 0.00000 2.84104 R3 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R4 2.86147 0.00000 0.00001 -0.00001 0.00000 2.86147 R5 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R6 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 R7 2.92735 0.00000 0.00000 0.00000 0.00000 2.92735 R8 3.63063 0.00000 0.00000 0.00000 0.00000 3.63063 R9 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 R10 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R11 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R12 3.58078 0.00000 0.00000 0.00000 0.00000 3.58079 R13 3.58530 0.00000 -0.00001 0.00000 -0.00001 3.58528 R14 3.58789 0.00000 0.00001 0.00000 0.00000 3.58789 R15 2.07222 0.00000 0.00000 0.00000 0.00000 2.07221 R16 2.06985 0.00000 0.00000 0.00000 0.00000 2.06986 R17 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R18 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R19 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R20 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66200 R22 2.65762 0.00000 0.00001 0.00000 0.00001 2.65763 R23 2.63641 0.00000 0.00000 0.00000 0.00000 2.63642 R24 2.05789 0.00000 -0.00001 0.00000 -0.00001 2.05789 R25 2.63913 0.00000 -0.00001 0.00000 -0.00001 2.63912 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63624 0.00000 0.00000 0.00000 0.00001 2.63624 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63992 0.00000 -0.00001 0.00000 -0.00001 2.63991 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05494 0.00000 0.00000 0.00000 0.00000 2.05495 R32 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R33 2.07630 0.00000 0.00000 0.00000 0.00000 2.07630 R34 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 A1 2.17431 0.00000 -0.00001 0.00000 0.00000 2.17431 A2 2.09509 0.00000 0.00000 0.00000 0.00000 2.09510 A3 2.01378 0.00000 0.00000 0.00000 0.00000 2.01378 A4 2.26187 0.00000 0.00001 0.00000 0.00000 2.26187 A5 2.03866 0.00000 0.00000 0.00000 0.00000 2.03866 A6 1.98261 0.00000 -0.00001 0.00000 0.00000 1.98261 A7 1.85813 0.00000 0.00003 0.00001 0.00004 1.85817 A8 1.91031 -0.00007 0.00000 0.00000 -0.00001 1.91030 A9 2.06831 0.00007 0.00002 0.00000 0.00002 2.06833 A10 1.85841 -0.00023 0.00001 0.00000 0.00001 1.85842 A11 1.80822 0.00021 -0.00005 0.00001 -0.00005 1.80818 A12 1.94431 0.00000 -0.00001 -0.00001 -0.00002 1.94429 A13 1.93646 0.00000 0.00000 0.00000 0.00000 1.93647 A14 1.94901 0.00000 0.00001 0.00000 0.00001 1.94903 A15 1.93910 0.00000 -0.00001 0.00000 -0.00001 1.93909 A16 1.87940 0.00000 0.00000 0.00000 0.00000 1.87941 A17 1.87012 0.00000 0.00000 0.00000 0.00000 1.87012 A18 1.88661 0.00000 -0.00001 0.00000 -0.00001 1.88660 A19 1.95193 0.00000 -0.00005 -0.00001 -0.00006 1.95187 A20 1.94108 0.00000 0.00003 0.00001 0.00004 1.94112 A21 1.86194 0.00000 0.00003 0.00000 0.00002 1.86196 A22 1.92796 0.00000 -0.00002 0.00000 -0.00002 1.92794 A23 1.90544 0.00000 -0.00002 0.00001 -0.00001 1.90543 A24 1.87227 0.00000 0.00003 0.00000 0.00003 1.87230 A25 1.94081 0.00000 -0.00002 0.00000 -0.00002 1.94079 A26 1.94114 0.00000 -0.00001 0.00000 -0.00001 1.94112 A27 1.95109 0.00000 0.00002 0.00000 0.00002 1.95111 A28 1.87777 0.00000 0.00005 0.00000 0.00005 1.87782 A29 1.87859 0.00000 0.00000 0.00000 0.00000 1.87860 A30 1.87087 0.00000 -0.00004 0.00000 -0.00004 1.87084 A31 1.92430 0.00000 0.00002 0.00000 0.00002 1.92432 A32 1.93834 0.00000 0.00009 0.00000 0.00010 1.93843 A33 1.96682 0.00000 -0.00007 0.00000 -0.00007 1.96676 A34 1.87293 0.00000 0.00001 0.00000 0.00001 1.87294 A35 1.88433 0.00000 -0.00001 0.00000 -0.00001 1.88432 A36 1.87354 0.00000 -0.00005 0.00000 -0.00005 1.87349 A37 2.10217 0.00000 0.00004 -0.00001 0.00003 2.10220 A38 2.13557 0.00000 -0.00003 0.00000 -0.00002 2.13554 A39 2.04542 0.00000 -0.00001 0.00000 -0.00001 2.04541 A40 2.12310 0.00000 0.00000 0.00000 0.00000 2.12310 A41 2.09181 0.00000 0.00001 0.00000 0.00001 2.09182 A42 2.06827 0.00000 -0.00001 0.00000 -0.00001 2.06826 A43 2.09371 0.00000 0.00001 0.00000 0.00001 2.09371 A44 2.09387 0.00000 -0.00001 0.00000 0.00000 2.09386 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A47 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12176 0.00000 0.00001 0.00000 0.00001 2.12177 A53 2.09036 0.00000 0.00000 0.00000 -0.00001 2.09036 A54 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A55 1.94414 0.00000 0.00000 0.00000 0.00000 1.94415 A56 1.94384 0.00000 0.00000 0.00000 0.00000 1.94384 A57 1.94518 0.00000 0.00000 0.00000 0.00000 1.94517 A58 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A59 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A60 1.88356 0.00000 0.00000 0.00000 0.00000 1.88356 D1 -3.13693 0.00016 -0.00001 -0.00001 -0.00001 -3.13695 D2 -0.00648 -0.00016 0.00000 0.00000 0.00000 -0.00648 D3 0.00251 0.00016 -0.00004 0.00001 -0.00003 0.00248 D4 3.13296 -0.00016 -0.00003 0.00001 -0.00002 3.13294 D5 2.10756 0.00000 0.00002 0.00001 0.00003 2.10759 D6 -2.10262 0.00000 0.00002 0.00001 0.00003 -2.10259 D7 0.00195 0.00000 0.00002 0.00001 0.00003 0.00198 D8 -1.03198 0.00000 0.00005 0.00000 0.00005 -1.03193 D9 1.04103 0.00000 0.00006 0.00000 0.00005 1.04108 D10 -3.13759 0.00000 0.00005 0.00000 0.00005 -3.13754 D11 -2.09440 -0.00063 0.00000 0.00000 0.00000 -2.09440 D12 2.18668 -0.00033 -0.00003 0.00000 -0.00003 2.18665 D13 -0.06847 -0.00032 -0.00003 0.00002 -0.00002 -0.06849 D14 1.05805 -0.00031 -0.00001 0.00000 -0.00001 1.05803 D15 -0.94407 -0.00001 -0.00004 -0.00001 -0.00004 -0.94411 D16 3.08397 -0.00001 -0.00004 0.00001 -0.00003 3.08394 D17 0.91516 -0.00006 0.00016 -0.00001 0.00015 0.91531 D18 3.01200 -0.00006 0.00017 -0.00001 0.00016 3.01216 D19 -1.16338 -0.00006 0.00017 -0.00001 0.00016 -1.16323 D20 -1.08677 0.00009 0.00012 -0.00002 0.00010 -1.08667 D21 1.01006 0.00009 0.00013 -0.00002 0.00011 1.01017 D22 3.11787 0.00009 0.00012 -0.00002 0.00011 3.11798 D23 -3.04668 -0.00003 0.00018 -0.00002 0.00015 -3.04653 D24 -0.94985 -0.00003 0.00019 -0.00002 0.00017 -0.94968 D25 1.15796 -0.00003 0.00018 -0.00002 0.00016 1.15812 D26 1.16109 -0.00008 0.00009 0.00001 0.00010 1.16118 D27 -1.00359 -0.00008 0.00013 0.00001 0.00014 -1.00346 D28 -3.03985 -0.00008 0.00006 0.00001 0.00007 -3.03978 D29 -3.06968 0.00011 0.00010 0.00002 0.00013 -3.06955 D30 1.04883 0.00011 0.00014 0.00002 0.00016 1.04899 D31 -0.98743 0.00011 0.00007 0.00003 0.00010 -0.98733 D32 -1.07829 -0.00004 0.00008 0.00002 0.00011 -1.07818 D33 3.04022 -0.00004 0.00012 0.00002 0.00015 3.04036 D34 1.00396 -0.00004 0.00005 0.00002 0.00008 1.00404 D35 3.10372 0.00000 -0.00055 0.00003 -0.00052 3.10320 D36 -1.08706 0.00000 -0.00051 0.00002 -0.00048 -1.08754 D37 1.00352 0.00000 -0.00055 0.00002 -0.00052 1.00300 D38 -1.00745 0.00000 -0.00056 0.00003 -0.00052 -1.00797 D39 1.08496 0.00000 -0.00052 0.00003 -0.00049 1.08448 D40 -3.10764 0.00000 -0.00056 0.00003 -0.00053 -3.10817 D41 1.04732 0.00000 -0.00054 0.00003 -0.00051 1.04681 D42 3.13973 0.00000 -0.00050 0.00003 -0.00047 3.13926 D43 -1.05287 0.00000 -0.00054 0.00003 -0.00051 -1.05339 D44 -3.05398 0.00000 0.00014 0.00009 0.00023 -3.05375 D45 -0.98031 0.00000 0.00023 0.00009 0.00032 -0.97999 D46 1.12251 0.00000 0.00017 0.00010 0.00027 1.12278 D47 1.05099 0.00000 0.00019 0.00009 0.00029 1.05128 D48 3.12466 0.00000 0.00028 0.00009 0.00038 3.12503 D49 -1.05571 0.00000 0.00023 0.00010 0.00033 -1.05538 D50 -1.02405 0.00000 0.00020 0.00009 0.00029 -1.02376 D51 1.04962 0.00000 0.00029 0.00009 0.00038 1.05000 D52 -3.13075 0.00000 0.00024 0.00009 0.00033 -3.13042 D53 1.10645 0.00000 0.00358 0.00002 0.00360 1.11005 D54 -2.04367 0.00000 0.00388 0.00002 0.00391 -2.03976 D55 -3.06456 0.00000 0.00353 0.00002 0.00354 -3.06102 D56 0.06851 0.00000 0.00383 0.00002 0.00385 0.07236 D57 -0.97506 0.00000 0.00352 0.00001 0.00353 -0.97153 D58 2.15801 0.00000 0.00382 0.00002 0.00384 2.16184 D59 3.13452 0.00000 0.00033 0.00000 0.00034 3.13486 D60 -0.00431 0.00000 0.00038 0.00001 0.00039 -0.00392 D61 0.00102 0.00000 0.00005 0.00000 0.00005 0.00107 D62 -3.13781 0.00000 0.00009 0.00001 0.00010 -3.13771 D63 -3.13269 0.00000 -0.00035 0.00000 -0.00035 -3.13304 D64 0.00710 0.00000 -0.00037 0.00000 -0.00037 0.00673 D65 0.00064 0.00000 -0.00006 0.00000 -0.00006 0.00059 D66 3.14044 0.00000 -0.00007 0.00000 -0.00008 3.14036 D67 -0.00202 0.00000 -0.00001 0.00000 -0.00001 -0.00203 D68 -3.14142 0.00000 0.00001 0.00000 0.00001 -3.14140 D69 3.13684 0.00000 -0.00005 -0.00001 -0.00006 3.13678 D70 -0.00255 0.00000 -0.00003 -0.00001 -0.00004 -0.00259 D71 0.00133 0.00000 -0.00003 0.00000 -0.00003 0.00130 D72 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13971 D73 3.14072 0.00000 -0.00004 0.00000 -0.00005 3.14067 D74 -0.00033 0.00000 -0.00002 0.00000 -0.00002 -0.00034 D75 0.00030 0.00000 0.00002 0.00000 0.00002 0.00032 D76 -3.14112 0.00000 0.00005 0.00000 0.00005 -3.14107 D77 3.14135 0.00000 -0.00001 0.00000 -0.00001 3.14134 D78 -0.00008 0.00000 0.00002 0.00000 0.00002 -0.00006 D79 -0.00131 0.00000 0.00003 0.00000 0.00003 -0.00128 D80 -3.14112 0.00000 0.00004 0.00000 0.00005 -3.14108 D81 3.14012 0.00000 0.00000 0.00000 -0.00001 3.14011 D82 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.012493 0.001800 NO RMS Displacement 0.002367 0.001200 NO Predicted change in Energy=-9.764710D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3367 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5142 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0956 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1049 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5491 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9212 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0982 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0952 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8949 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8973 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8986 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0953 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0948 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4064 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.395 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0874 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0987 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.5789 -DE/DX = 0.0 ! ! A2 A(2,1,33) 120.04 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.381 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.5954 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.8065 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.5954 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.4631 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.4524 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 118.5057 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.479 -DE/DX = -0.0002 ! ! A11 A(4,3,9) 103.6035 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 111.4006 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9512 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.6703 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.1022 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6819 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1502 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0946 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.8375 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.2158 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.6813 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.4637 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.1735 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.2732 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2005 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.2189 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.7891 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5884 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6355 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.1932 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.2542 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.0586 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.6906 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3108 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9643 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3462 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4455 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.359 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1937 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6449 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.852 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5029 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9606 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9698 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0695 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5897 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1814 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2289 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0432 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0672 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8896 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5678 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7691 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6631 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.3912 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3739 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4504 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5259 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9579 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9203 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.733 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) -0.3713 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) 0.1439 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) 179.5057 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 120.7542 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.4712 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.1115 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.1279 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.6467 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.7706 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -120.0 -DE/DX = -0.0006 ! ! D12 D(1,2,3,5) 125.2874 -DE/DX = -0.0003 ! ! D13 D(1,2,3,9) -3.923 -DE/DX = -0.0003 ! ! D14 D(34,2,3,4) 60.6216 -DE/DX = -0.0003 ! ! D15 D(34,2,3,5) -54.091 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) 176.6986 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.435 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 172.5747 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -66.6568 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -62.2674 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 57.8723 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 178.6408 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -174.5622 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.4225 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 66.3461 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 66.5253 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -57.5017 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -174.1706 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -175.8794 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 60.0935 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -56.5754 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -61.7813 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 174.1917 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 57.5228 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 177.8298 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.2838 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.4977 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.7225 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.1638 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.0546 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.007 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.8933 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.3251 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -174.98 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.1675 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 64.3149 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.2172 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.0297 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.4879 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -58.6738 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.1387 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.3788 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 63.3947 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.0935 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -175.5865 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.9253 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -55.8671 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 123.6447 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.595 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.2467 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0587 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7831 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.49 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.4071 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0369 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9339 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.116 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9899 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7278 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1461 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0762 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8925 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.95 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0187 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0173 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.973 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.986 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0043 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0749 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9731 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9154 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01124576 RMS(Int)= 0.00514023 Iteration 2 RMS(Cart)= 0.00010075 RMS(Int)= 0.00514002 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00514002 Iteration 1 RMS(Cart)= 0.00684176 RMS(Int)= 0.00313837 Iteration 2 RMS(Cart)= 0.00416832 RMS(Int)= 0.00349156 Iteration 3 RMS(Cart)= 0.00254165 RMS(Int)= 0.00399046 Iteration 4 RMS(Cart)= 0.00155059 RMS(Int)= 0.00436594 Iteration 5 RMS(Cart)= 0.00094628 RMS(Int)= 0.00461490 Iteration 6 RMS(Cart)= 0.00057760 RMS(Int)= 0.00477303 Iteration 7 RMS(Cart)= 0.00035260 RMS(Int)= 0.00487163 Iteration 8 RMS(Cart)= 0.00021527 RMS(Int)= 0.00493254 Iteration 9 RMS(Cart)= 0.00013143 RMS(Int)= 0.00496999 Iteration 10 RMS(Cart)= 0.00008025 RMS(Int)= 0.00499294 Iteration 11 RMS(Cart)= 0.00004899 RMS(Int)= 0.00500699 Iteration 12 RMS(Cart)= 0.00002991 RMS(Int)= 0.00501559 Iteration 13 RMS(Cart)= 0.00001827 RMS(Int)= 0.00502084 Iteration 14 RMS(Cart)= 0.00001115 RMS(Int)= 0.00502404 Iteration 15 RMS(Cart)= 0.00000681 RMS(Int)= 0.00502600 Iteration 16 RMS(Cart)= 0.00000416 RMS(Int)= 0.00502720 Iteration 17 RMS(Cart)= 0.00000254 RMS(Int)= 0.00502793 Iteration 18 RMS(Cart)= 0.00000155 RMS(Int)= 0.00502838 Iteration 19 RMS(Cart)= 0.00000095 RMS(Int)= 0.00502865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550617 0.542017 0.559981 2 6 0 0.598821 -0.087438 0.823570 3 6 0 1.560366 0.102537 1.977789 4 1 0 2.501895 0.482487 1.541789 5 6 0 1.853738 -1.260084 2.653719 6 1 0 2.185095 -2.001771 1.914688 7 1 0 2.637933 -1.174174 3.413444 8 1 0 0.955267 -1.663136 3.135807 9 14 0 1.149854 1.455867 3.278244 10 6 0 -0.398853 1.023278 4.280703 11 1 0 -0.601270 1.782821 5.045285 12 1 0 -1.282492 0.958092 3.636755 13 1 0 -0.297318 0.057936 4.790224 14 6 0 0.957292 3.157340 2.461239 15 1 0 0.812387 3.930923 3.224832 16 1 0 1.855475 3.425074 1.891812 17 1 0 0.108447 3.200788 1.771249 18 6 0 2.641651 1.557834 4.448276 19 6 0 3.901761 1.961273 3.964837 20 6 0 5.012675 2.052563 4.803850 21 6 0 4.889874 1.742294 6.159964 22 6 0 3.653208 1.340764 6.665509 23 6 0 2.546850 1.250404 5.817346 24 1 0 1.593571 0.935569 6.235254 25 1 0 3.548701 1.097812 7.720190 26 1 0 5.752745 1.813880 6.817309 27 1 0 5.972668 2.367176 4.401709 28 1 0 4.023312 2.213160 2.912375 29 6 0 -1.413104 0.275635 -0.642295 30 1 0 -2.421954 -0.045749 -0.348545 31 1 0 -1.538758 1.180190 -1.253330 32 1 0 -0.982236 -0.504423 -1.279445 33 1 0 -0.922539 1.306518 1.241300 34 1 0 0.929427 -0.836829 0.095979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336749 0.000000 3 C 2.580614 1.514226 0.000000 4 H 3.207073 2.112427 1.104959 0.000000 5 C 3.662270 2.509853 1.549091 2.166344 0.000000 6 H 3.973689 2.715047 2.195992 2.531987 1.098210 7 H 4.610250 3.470796 2.202782 2.503222 1.095228 8 H 3.710156 2.820694 2.196532 3.088146 1.096407 9 Si 3.334017 2.951415 1.921251 2.406399 2.874347 10 C 3.754785 3.765742 3.160651 4.025971 3.596524 11 H 4.654042 4.770845 4.111637 4.857467 4.583222 12 H 3.189874 3.542102 3.400880 4.351628 3.965174 13 H 4.265377 4.069219 3.370871 4.309079 3.305884 14 C 3.567700 3.652265 3.151070 3.222735 4.511573 15 H 4.521492 4.686032 4.095257 4.192706 5.325142 16 H 3.984352 3.880471 3.336724 3.033017 4.746705 17 H 2.995095 3.457021 3.427811 3.629105 4.870746 18 C 5.132377 4.474212 3.064372 3.102187 3.432478 19 C 5.781954 4.997418 3.589623 3.165058 4.036158 20 C 7.158379 6.316989 4.869051 4.405700 5.057230 21 C 7.899330 7.087888 5.591513 5.349495 5.525048 22 C 7.455709 6.745168 5.280901 5.321152 5.108518 23 C 6.142963 5.524711 4.127099 4.344203 4.097742 24 H 6.079568 5.596642 4.338324 4.801973 4.209035 25 H 8.269334 7.594075 6.157858 6.296591 5.839666 26 H 8.972410 8.130366 6.627645 6.338117 6.479737 27 H 7.787382 6.906985 5.520180 4.876213 5.760041 28 H 5.408077 4.624176 3.375542 2.681127 4.103337 29 C 1.503434 2.515636 3.966904 4.487787 4.888189 30 H 2.161665 3.240474 4.614401 5.300631 5.363743 31 H 2.161431 3.238771 4.605001 4.962495 5.720926 32 H 2.159819 2.663886 4.176457 4.590482 4.907499 33 H 1.089487 2.105266 2.856012 3.534978 4.036097 34 H 2.075341 1.095571 2.195837 2.510701 2.752368 6 7 8 9 10 6 H 0.000000 7 H 1.770946 0.000000 8 H 1.765866 1.774129 0.000000 9 Si 3.858273 3.024859 3.128311 0.000000 10 C 4.628794 3.847467 3.218889 1.894875 0.000000 11 H 5.646911 4.679654 4.235981 2.509137 1.096569 12 H 4.873445 4.468351 3.482722 2.508509 1.095324 13 H 4.321281 3.468330 2.695951 2.516864 1.096270 14 C 5.331289 4.742706 4.867446 1.897258 3.115092 15 H 6.228777 5.424961 5.596591 2.498527 3.322103 16 H 5.436894 4.907207 5.314863 2.509555 4.069080 17 H 5.603540 5.313699 5.122194 2.529883 3.360991 18 C 4.392983 2.921431 3.865373 1.898639 3.091681 19 C 4.780771 3.425248 4.743992 2.880944 4.413036 20 C 5.725390 4.240809 5.749030 4.195820 5.533330 21 C 6.273454 4.595693 6.018605 4.730127 5.658555 22 C 5.991510 4.234574 5.362937 4.213502 4.712462 23 C 5.092960 3.415497 4.267611 2.905314 3.330169 24 H 5.257867 3.674823 4.094786 3.035046 2.792439 25 H 6.720914 4.953733 5.946873 5.060983 5.236297 26 H 7.164008 5.496982 6.975592 5.817195 6.700864 27 H 6.294337 4.963696 6.558981 5.035096 6.512832 28 H 4.705323 3.693829 4.948584 2.994013 4.779507 29 C 4.967070 5.912856 4.862311 4.830354 5.081691 30 H 5.493009 6.405339 5.114906 5.307190 5.163883 31 H 5.833378 6.690781 5.793891 5.276342 5.652391 32 H 4.740941 5.964679 4.958929 5.400099 5.795640 33 H 4.588640 4.852731 3.991760 2.909683 3.097167 34 H 2.498299 3.746781 3.150238 3.928340 4.768253 11 12 13 14 15 11 H 0.000000 12 H 1.768671 0.000000 13 H 1.769936 1.763899 0.000000 14 C 3.315978 3.351889 4.074865 0.000000 15 H 3.150685 3.660044 4.322260 1.096587 0.000000 16 H 4.321687 4.356336 4.936894 1.096659 1.766595 17 H 3.637807 3.231796 4.376799 1.094765 1.772437 18 C 3.305083 4.051808 3.317252 3.056763 3.236445 19 C 4.634275 5.290604 4.683612 3.515861 3.737828 20 C 5.625605 6.495314 5.672279 4.811911 4.864561 21 C 5.603286 6.714139 5.623185 5.581051 5.480055 22 C 4.573962 5.803527 4.557302 5.314489 5.159210 23 C 3.284845 4.416365 3.250577 4.174512 4.112745 24 H 2.636511 3.876137 2.536497 4.425416 4.317990 25 H 4.984637 6.327273 4.945493 6.213986 5.976803 26 H 6.596555 7.768066 6.617830 6.616388 6.464897 27 H 6.631163 7.430210 6.693001 5.435419 5.518953 28 H 5.110896 5.500134 5.180651 3.239673 3.654912 29 C 5.939633 4.335098 5.550192 4.853341 5.767895 30 H 5.979294 4.264820 5.561634 5.438195 6.248513 31 H 6.396451 4.901829 6.270978 4.892587 5.757460 32 H 6.736381 5.137911 6.134023 5.582382 6.571261 33 H 3.847126 2.447279 3.813754 2.906468 3.719123 34 H 5.805276 4.544384 4.933704 4.642048 5.703935 16 17 18 19 20 16 H 0.000000 17 H 1.765487 0.000000 18 C 3.261927 4.035207 0.000000 19 C 3.259974 4.553840 1.408671 0.000000 20 C 4.509065 5.879332 2.448049 1.395137 0.000000 21 C 5.500587 6.652073 2.831680 2.417210 1.396565 22 C 5.510388 6.322879 2.446730 2.782164 2.412588 23 C 4.540595 5.110842 1.406361 2.402687 2.784048 24 H 5.013154 5.221509 2.163094 3.396263 3.871287 25 H 6.500242 7.186637 3.426336 3.869482 3.399972 26 H 6.484225 7.697034 3.918773 3.403595 2.158399 27 H 4.936599 6.480997 3.428247 2.155057 1.087330 28 H 2.685108 4.195682 2.167356 1.088989 2.140632 29 C 5.198487 4.086175 6.633173 7.232899 8.608636 30 H 5.946613 4.629952 7.156889 7.913455 9.285677 31 H 5.143174 3.993016 7.080024 7.578826 8.965028 32 H 5.792272 4.921880 7.084648 7.578626 8.915358 33 H 3.553703 2.220819 4.801177 5.578551 6.962407 34 H 4.716608 4.447796 5.254390 5.624252 6.869174 21 22 23 24 25 21 C 0.000000 22 C 1.395042 0.000000 23 C 2.418492 1.396987 0.000000 24 H 3.394420 2.142757 1.087433 0.000000 25 H 2.156016 1.087336 2.155877 2.460465 0.000000 26 H 1.087093 2.157530 3.405171 4.290564 2.487118 27 H 2.157402 3.399736 3.871361 4.958616 4.301072 28 H 3.394036 3.870925 3.397895 4.310151 4.958259 29 C 9.388789 8.955781 7.639265 7.535004 9.758413 30 H 9.950911 9.382269 8.024166 7.773920 10.102521 31 H 9.828540 9.470496 8.166491 8.120974 10.315671 32 H 9.740340 9.381596 8.117777 8.073355 10.202449 33 H 7.626749 7.096526 5.742822 5.604283 7.874741 34 H 7.688234 7.437716 6.301320 6.424421 8.290477 26 27 28 29 30 26 H 0.000000 27 H 2.487896 0.000000 28 H 4.289390 2.458012 0.000000 29 C 10.457594 9.185105 6.778223 0.000000 30 H 11.028752 9.942676 7.568205 1.098797 0.000000 31 H 10.895080 9.476810 7.025436 1.098805 1.761135 32 H 10.783872 9.428270 7.071925 1.095490 1.774752 33 H 8.712560 7.658790 5.298673 2.202567 2.569918 34 H 8.687170 7.364730 5.177514 2.696308 3.472054 31 32 33 34 31 H 0.000000 32 H 1.774350 0.000000 33 H 2.572715 3.104387 0.000000 34 H 3.461349 2.378390 3.055400 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755943 0.3047717 0.2990600 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.5135827245 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002236 -0.008342 0.001883 Rot= 1.000000 0.000008 -0.000243 -0.000513 Ang= 0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937751072 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781162 -0.001095060 0.000702314 2 6 0.002242518 0.001672249 -0.002148723 3 6 -0.002894372 0.003609243 0.002068108 4 1 0.001433156 -0.004095789 -0.000429142 5 6 0.001327948 0.001014199 -0.001696014 6 1 0.000032306 -0.000130301 0.000006184 7 1 -0.000022643 -0.000039397 -0.000033777 8 1 -0.000068373 0.000361473 -0.000153600 9 14 -0.000813014 -0.000526236 0.000952619 10 6 -0.000018746 0.000240163 0.000136228 11 1 -0.000097597 -0.000032272 0.000047964 12 1 0.000016619 -0.000010640 -0.000136731 13 1 0.000034600 0.000006311 -0.000006432 14 6 0.000057916 0.000138359 0.000001369 15 1 0.000069888 -0.000016973 0.000035759 16 1 0.000006090 0.000064543 -0.000034228 17 1 0.000276176 0.000304832 0.000247074 18 6 0.000023358 0.000071167 -0.000057704 19 6 0.000001072 -0.000019226 0.000051286 20 6 0.000016018 0.000002446 -0.000003595 21 6 0.000004421 0.000001398 -0.000010812 22 6 -0.000009118 -0.000009419 -0.000008399 23 6 0.000004755 -0.000020413 0.000015839 24 1 -0.000002185 0.000003522 -0.000011797 25 1 -0.000002047 -0.000005069 -0.000000778 26 1 -0.000003516 -0.000001857 -0.000000904 27 1 -0.000000199 -0.000001850 0.000005299 28 1 0.000014587 0.000027401 0.000001209 29 6 0.000011364 -0.000053418 -0.000028743 30 1 0.000057022 0.000027079 -0.000025258 31 1 0.000005254 -0.000010463 0.000033534 32 1 -0.000018164 0.000032605 0.000008599 33 1 -0.000310290 -0.000586592 -0.000042963 34 1 -0.000593640 -0.000922014 0.000516215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095789 RMS 0.000825126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002738233 RMS 0.000475263 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 50 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00030 0.00076 0.00127 0.00252 0.00294 Eigenvalues --- 0.00588 0.01102 0.01210 0.02011 0.02039 Eigenvalues --- 0.02091 0.02133 0.02165 0.02415 0.02496 Eigenvalues --- 0.02530 0.02649 0.02709 0.02783 0.02938 Eigenvalues --- 0.03283 0.03563 0.03735 0.04320 0.04608 Eigenvalues --- 0.04939 0.05170 0.05259 0.05400 0.05463 Eigenvalues --- 0.07008 0.07124 0.08190 0.08935 0.11485 Eigenvalues --- 0.11836 0.12251 0.12398 0.12673 0.13161 Eigenvalues --- 0.13262 0.13963 0.14095 0.14538 0.14599 Eigenvalues --- 0.14940 0.15054 0.15551 0.15711 0.15918 Eigenvalues --- 0.16011 0.16070 0.16172 0.16655 0.16902 Eigenvalues --- 0.17167 0.18186 0.18909 0.19189 0.19708 Eigenvalues --- 0.19834 0.21838 0.22117 0.23072 0.24302 Eigenvalues --- 0.28016 0.31597 0.32157 0.33429 0.33567 Eigenvalues --- 0.33735 0.33755 0.33900 0.33950 0.33978 Eigenvalues --- 0.34049 0.34130 0.34234 0.34367 0.34432 Eigenvalues --- 0.34655 0.35095 0.35133 0.35140 0.35171 Eigenvalues --- 0.35221 0.35579 0.35747 0.37315 0.41452 Eigenvalues --- 0.42090 0.45541 0.46211 0.48690 0.60115 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.41383500D-04 EMin= 3.02036365D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03921949 RMS(Int)= 0.00046421 Iteration 2 RMS(Cart)= 0.00073538 RMS(Int)= 0.00005367 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00005367 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52609 -0.00004 0.00000 -0.00022 -0.00022 2.52587 R2 2.84108 -0.00002 0.00000 0.00010 0.00010 2.84117 R3 2.05883 -0.00033 0.00000 -0.00032 -0.00032 2.05851 R4 2.86147 0.00048 0.00000 0.00020 0.00020 2.86168 R5 2.07033 0.00011 0.00000 0.00028 0.00028 2.07061 R6 2.08807 -0.00002 0.00000 0.00019 0.00019 2.08826 R7 2.92736 -0.00163 0.00000 -0.00088 -0.00088 2.92647 R8 3.63064 0.00108 0.00000 0.00061 0.00061 3.63125 R9 2.07532 0.00009 0.00000 0.00013 0.00013 2.07545 R10 2.06968 -0.00004 0.00000 -0.00041 -0.00041 2.06927 R11 2.07191 -0.00014 0.00000 0.00029 0.00029 2.07220 R12 3.58079 0.00003 0.00000 -0.00095 -0.00095 3.57984 R13 3.58530 0.00029 0.00000 0.00095 0.00095 3.58625 R14 3.58791 0.00002 0.00000 -0.00034 -0.00034 3.58757 R15 2.07221 0.00003 0.00000 -0.00011 -0.00011 2.07211 R16 2.06986 0.00007 0.00000 0.00011 0.00011 2.06997 R17 2.07165 -0.00001 0.00000 0.00000 0.00000 2.07165 R18 2.07225 0.00000 0.00000 0.00012 0.00012 2.07237 R19 2.07238 0.00004 0.00000 0.00009 0.00009 2.07247 R20 2.06881 -0.00036 0.00000 -0.00008 -0.00008 2.06872 R21 2.66200 0.00002 0.00000 0.00008 0.00008 2.66208 R22 2.65764 0.00000 0.00000 -0.00017 -0.00017 2.65747 R23 2.63643 0.00000 0.00000 0.00015 0.00015 2.63657 R24 2.05789 0.00001 0.00000 0.00020 0.00020 2.05809 R25 2.63912 -0.00002 0.00000 -0.00006 -0.00006 2.63906 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63625 0.00001 0.00000 0.00006 0.00006 2.63631 R28 2.05431 0.00000 0.00000 0.00001 0.00001 2.05432 R29 2.63992 -0.00001 0.00000 0.00000 0.00000 2.63992 R30 2.05477 0.00000 0.00000 -0.00003 -0.00003 2.05474 R31 2.05495 -0.00001 0.00000 0.00005 0.00005 2.05500 R32 2.07643 -0.00006 0.00000 -0.00018 -0.00018 2.07624 R33 2.07644 -0.00003 0.00000 -0.00013 -0.00013 2.07631 R34 2.07018 -0.00003 0.00000 -0.00006 -0.00006 2.07012 A1 2.17432 -0.00021 0.00000 -0.00075 -0.00075 2.17357 A2 2.09515 0.00030 0.00000 0.00120 0.00120 2.09635 A3 2.01372 -0.00009 0.00000 -0.00046 -0.00046 2.01326 A4 2.26173 0.00120 0.00000 0.00354 0.00342 2.26515 A5 2.03826 -0.00062 0.00000 -0.00072 -0.00084 2.03742 A6 1.98277 -0.00055 0.00000 -0.00204 -0.00216 1.98061 A7 1.85819 0.00009 0.00000 0.00167 0.00109 1.85929 A8 1.92037 -0.00133 0.00000 -0.01147 -0.01152 1.90885 A9 2.05855 0.00157 0.00000 0.00979 0.00969 2.06824 A10 1.88943 -0.00162 0.00000 -0.02881 -0.02884 1.86059 A11 1.77924 0.00118 0.00000 0.03005 0.02996 1.80920 A12 1.94413 0.00002 0.00000 -0.00203 -0.00192 1.94221 A13 1.93647 0.00024 0.00000 -0.00042 -0.00042 1.93605 A14 1.94903 0.00012 0.00000 0.00096 0.00096 1.94999 A15 1.93909 -0.00059 0.00000 0.00031 0.00031 1.93940 A16 1.87941 -0.00009 0.00000 0.00010 0.00010 1.87951 A17 1.87012 0.00015 0.00000 -0.00042 -0.00042 1.86970 A18 1.88660 0.00018 0.00000 -0.00061 -0.00061 1.88598 A19 1.95187 -0.00008 0.00000 -0.00358 -0.00358 1.94829 A20 1.94112 0.00045 0.00000 0.00328 0.00329 1.94440 A21 1.86196 -0.00017 0.00000 0.00127 0.00127 1.86324 A22 1.92794 -0.00005 0.00000 0.00055 0.00056 1.92850 A23 1.90543 0.00022 0.00000 0.00306 0.00306 1.90849 A24 1.87230 -0.00039 0.00000 -0.00459 -0.00459 1.86770 A25 1.94079 0.00020 0.00000 0.00177 0.00177 1.94257 A26 1.94112 -0.00019 0.00000 -0.00276 -0.00276 1.93837 A27 1.95111 -0.00005 0.00000 -0.00005 -0.00005 1.95106 A28 1.87782 0.00001 0.00000 0.00075 0.00075 1.87857 A29 1.87860 -0.00005 0.00000 0.00026 0.00025 1.87885 A30 1.87084 0.00008 0.00000 0.00009 0.00009 1.87092 A31 1.92432 -0.00017 0.00000 -0.00198 -0.00198 1.92233 A32 1.93844 0.00002 0.00000 -0.00064 -0.00064 1.93779 A33 1.96676 0.00045 0.00000 0.00411 0.00411 1.97087 A34 1.87294 -0.00002 0.00000 -0.00064 -0.00064 1.87229 A35 1.88433 -0.00014 0.00000 -0.00108 -0.00107 1.88325 A36 1.87349 -0.00017 0.00000 0.00005 0.00005 1.87354 A37 2.10220 0.00006 0.00000 -0.00040 -0.00040 2.10180 A38 2.13554 -0.00004 0.00000 0.00007 0.00007 2.13561 A39 2.04541 -0.00002 0.00000 0.00032 0.00032 2.04573 A40 2.12310 0.00002 0.00000 -0.00026 -0.00026 2.12285 A41 2.09182 0.00001 0.00000 0.00024 0.00024 2.09206 A42 2.06826 -0.00003 0.00000 0.00002 0.00002 2.06828 A43 2.09372 -0.00001 0.00000 -0.00001 -0.00001 2.09371 A44 2.09386 0.00001 0.00000 0.00008 0.00008 2.09394 A45 2.09560 0.00000 0.00000 -0.00007 -0.00007 2.09554 A46 2.08723 0.00000 0.00000 0.00011 0.00011 2.08735 A47 2.09756 0.00000 0.00000 -0.00010 -0.00010 2.09747 A48 2.09839 0.00000 0.00000 -0.00002 -0.00002 2.09837 A49 2.09514 0.00001 0.00000 -0.00002 -0.00002 2.09512 A50 2.09557 0.00000 0.00000 -0.00006 -0.00006 2.09551 A51 2.09247 0.00000 0.00000 0.00008 0.00008 2.09255 A52 2.12177 0.00000 0.00000 -0.00015 -0.00015 2.12162 A53 2.09036 -0.00001 0.00000 -0.00034 -0.00034 2.09002 A54 2.07106 0.00001 0.00000 0.00049 0.00049 2.07155 A55 1.94417 0.00001 0.00000 0.00021 0.00021 1.94438 A56 1.94383 -0.00003 0.00000 -0.00046 -0.00046 1.94337 A57 1.94511 0.00002 0.00000 0.00021 0.00021 1.94532 A58 1.85923 0.00000 0.00000 0.00001 0.00001 1.85924 A59 1.88424 -0.00001 0.00000 0.00017 0.00017 1.88441 A60 1.88360 0.00001 0.00000 -0.00014 -0.00014 1.88346 D1 3.12372 0.00048 0.00000 0.01008 0.01009 3.13381 D2 0.01604 -0.00080 0.00000 -0.02040 -0.02040 -0.00437 D3 -0.02004 0.00028 0.00000 0.01037 0.01037 -0.00967 D4 -3.12772 -0.00099 0.00000 -0.02011 -0.02012 3.13534 D5 2.10758 -0.00009 0.00000 0.00312 0.00312 2.11070 D6 -2.10259 -0.00010 0.00000 0.00296 0.00296 -2.09963 D7 0.00198 -0.00010 0.00000 0.00261 0.00261 0.00458 D8 -1.03194 0.00010 0.00000 0.00284 0.00285 -1.02909 D9 1.04108 0.00009 0.00000 0.00269 0.00269 1.04377 D10 -3.13754 0.00009 0.00000 0.00234 0.00234 -3.13520 D11 -2.00713 -0.00274 0.00000 0.00000 0.00000 -2.00713 D12 2.23238 -0.00017 0.00000 0.03913 0.03912 2.27150 D13 -0.02364 -0.00032 0.00000 0.04450 0.04452 0.02088 D14 1.10143 -0.00150 0.00000 0.02971 0.02971 1.13113 D15 -0.94225 0.00106 0.00000 0.06884 0.06882 -0.87342 D16 3.08492 0.00092 0.00000 0.07421 0.07422 -3.12404 D17 0.92428 -0.00092 0.00000 -0.01061 -0.01054 0.91375 D18 3.02113 -0.00079 0.00000 -0.01011 -0.01004 3.01109 D19 -1.15425 -0.00088 0.00000 -0.01002 -0.00994 -1.16420 D20 -1.09983 0.00062 0.00000 0.00996 0.00986 -1.08997 D21 0.99702 0.00075 0.00000 0.01046 0.01036 1.00737 D22 3.10482 0.00066 0.00000 0.01055 0.01045 3.11527 D23 -3.04237 0.00010 0.00000 -0.00887 -0.00885 -3.05122 D24 -0.94552 0.00023 0.00000 -0.00837 -0.00835 -0.95387 D25 1.16228 0.00014 0.00000 -0.00828 -0.00825 1.15402 D26 1.17166 -0.00094 0.00000 -0.04442 -0.04451 1.12715 D27 -0.99299 -0.00115 0.00000 -0.04494 -0.04503 -1.03802 D28 -3.02931 -0.00082 0.00000 -0.04193 -0.04202 -3.07133 D29 -3.08493 0.00076 0.00000 -0.01663 -0.01654 -3.10147 D30 1.03361 0.00056 0.00000 -0.01716 -0.01706 1.01655 D31 -1.00271 0.00088 0.00000 -0.01414 -0.01405 -1.01676 D32 -1.07325 -0.00046 0.00000 -0.03469 -0.03469 -1.10794 D33 3.04529 -0.00067 0.00000 -0.03521 -0.03522 3.01008 D34 1.00897 -0.00035 0.00000 -0.03220 -0.03221 0.97677 D35 3.10320 -0.00018 0.00000 0.00406 0.00406 3.10726 D36 -1.08754 -0.00016 0.00000 0.00435 0.00435 -1.08319 D37 1.00300 -0.00023 0.00000 0.00255 0.00255 1.00555 D38 -1.00797 0.00031 0.00000 0.00613 0.00614 -1.00184 D39 1.08447 0.00033 0.00000 0.00643 0.00642 1.09090 D40 -3.10817 0.00026 0.00000 0.00462 0.00462 -3.10355 D41 1.04681 -0.00007 0.00000 0.00271 0.00271 1.04952 D42 3.13926 -0.00005 0.00000 0.00300 0.00300 -3.14093 D43 -1.05338 -0.00011 0.00000 0.00120 0.00120 -1.05219 D44 -3.05375 0.00020 0.00000 0.00613 0.00613 -3.04762 D45 -0.97999 0.00008 0.00000 0.00365 0.00365 -0.97634 D46 1.12278 0.00020 0.00000 0.00612 0.00612 1.12890 D47 1.05128 0.00002 0.00000 0.00798 0.00798 1.05926 D48 3.12503 -0.00010 0.00000 0.00550 0.00550 3.13054 D49 -1.05538 0.00001 0.00000 0.00797 0.00797 -1.04741 D50 -1.02376 0.00001 0.00000 0.00673 0.00672 -1.01703 D51 1.05000 -0.00010 0.00000 0.00425 0.00425 1.05424 D52 -3.13042 0.00001 0.00000 0.00671 0.00671 -3.12371 D53 1.11005 0.00012 0.00000 -0.00623 -0.00623 1.10382 D54 -2.03976 0.00011 0.00000 -0.00820 -0.00820 -2.04796 D55 -3.06102 0.00005 0.00000 -0.00806 -0.00806 -3.06908 D56 0.07236 0.00004 0.00000 -0.01003 -0.01003 0.06233 D57 -0.97153 -0.00012 0.00000 -0.00835 -0.00835 -0.97988 D58 2.16185 -0.00013 0.00000 -0.01032 -0.01032 2.15152 D59 3.13486 -0.00001 0.00000 -0.00183 -0.00183 3.13303 D60 -0.00392 0.00001 0.00000 -0.00157 -0.00157 -0.00549 D61 0.00107 0.00000 0.00000 0.00004 0.00004 0.00112 D62 -3.13771 0.00001 0.00000 0.00030 0.00030 -3.13740 D63 -3.13304 0.00001 0.00000 0.00209 0.00209 -3.13096 D64 0.00673 0.00000 0.00000 0.00212 0.00212 0.00886 D65 0.00059 0.00000 0.00000 0.00017 0.00017 0.00076 D66 3.14036 -0.00001 0.00000 0.00021 0.00021 3.14057 D67 -0.00203 0.00000 0.00000 -0.00033 -0.00033 -0.00236 D68 -3.14140 0.00000 0.00000 -0.00009 -0.00009 -3.14149 D69 3.13678 -0.00001 0.00000 -0.00058 -0.00058 3.13620 D70 -0.00259 -0.00001 0.00000 -0.00034 -0.00034 -0.00293 D71 0.00130 0.00000 0.00000 0.00039 0.00039 0.00170 D72 -3.13971 0.00000 0.00000 0.00024 0.00024 -3.13947 D73 3.14067 0.00000 0.00000 0.00016 0.00016 3.14083 D74 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D75 0.00032 0.00000 0.00000 -0.00018 -0.00018 0.00014 D76 -3.14107 0.00000 0.00000 -0.00020 -0.00020 -3.14127 D77 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D78 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D79 -0.00128 0.00000 0.00000 -0.00010 -0.00010 -0.00139 D80 -3.14108 0.00001 0.00000 -0.00014 -0.00014 -3.14122 D81 3.14011 0.00000 0.00000 -0.00009 -0.00009 3.14002 D82 0.00031 0.00000 0.00000 -0.00012 -0.00012 0.00019 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.151492 0.001800 NO RMS Displacement 0.039298 0.001200 NO Predicted change in Energy=-2.272502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563417 0.537799 0.551372 2 6 0 0.586538 -0.086688 0.823779 3 6 0 1.563771 0.134131 1.959323 4 1 0 2.502174 0.495132 1.500814 5 6 0 1.891313 -1.224447 2.626569 6 1 0 2.212764 -1.961518 1.878496 7 1 0 2.693076 -1.129861 3.366350 8 1 0 1.010540 -1.639412 3.131037 9 14 0 1.155120 1.475732 3.272928 10 6 0 -0.402842 1.037340 4.257414 11 1 0 -0.611404 1.788640 5.028379 12 1 0 -1.279352 0.981417 3.602844 13 1 0 -0.308727 0.065940 4.756746 14 6 0 0.979247 3.190813 2.479791 15 1 0 0.841737 3.953414 3.255792 16 1 0 1.881462 3.458296 1.916565 17 1 0 0.132113 3.256528 1.789530 18 6 0 2.641272 1.558502 4.451338 19 6 0 3.907205 1.953776 3.976314 20 6 0 5.014020 2.033089 4.822064 21 6 0 4.880860 1.719101 6.176310 22 6 0 3.638208 1.325415 6.673361 23 6 0 2.536063 1.246755 5.818576 24 1 0 1.577766 0.937788 6.229394 25 1 0 3.525853 1.079498 7.726530 26 1 0 5.740481 1.781606 6.838831 27 1 0 5.978829 2.341481 4.426685 28 1 0 4.036748 2.208890 2.925473 29 6 0 -1.444762 0.225658 -0.626026 30 1 0 -2.451626 -0.074596 -0.304756 31 1 0 -1.572328 1.103734 -1.274045 32 1 0 -1.028532 -0.584589 -1.234534 33 1 0 -0.921856 1.332415 1.204606 34 1 0 0.891562 -0.881148 0.133563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336632 0.000000 3 C 2.582674 1.514334 0.000000 4 H 3.209534 2.113422 1.105058 0.000000 5 C 3.665740 2.499397 1.548623 2.144161 0.000000 6 H 3.964219 2.696670 2.195329 2.502305 1.098279 7 H 4.616269 3.462713 2.202891 2.481384 1.095010 8 H 3.724549 2.813214 2.196459 3.072276 1.096561 9 Si 3.352605 2.960198 1.921574 2.432389 2.872408 10 C 3.743003 3.745952 3.156671 4.041280 3.610883 11 H 4.648710 4.757161 4.109488 4.879677 4.594668 12 H 3.165572 3.513630 3.391519 4.353727 3.983976 13 H 4.239421 4.036462 3.366967 4.322784 3.323090 14 C 3.624514 3.693049 3.155291 3.247214 4.510868 15 H 4.577639 4.722526 4.097450 4.218616 5.320506 16 H 4.046047 3.929113 3.339585 3.055892 4.736273 17 H 3.067293 3.509454 3.439162 3.650459 4.886159 18 C 5.149914 4.481939 3.065939 3.139379 3.411309 19 C 5.807037 5.012864 3.587624 3.198415 3.998341 20 C 7.182097 6.331062 4.868834 4.439075 5.018271 21 C 7.916790 7.095891 5.594478 5.386698 5.495683 22 C 7.466777 6.747173 5.286265 5.360521 5.092148 23 C 6.152467 5.525100 4.132447 4.382826 4.087965 24 H 6.081496 5.590417 4.345062 4.838382 4.213540 25 H 8.276381 7.592598 6.164752 6.336320 5.830051 26 H 8.989902 8.138458 6.630888 6.374643 6.449465 27 H 7.814877 6.924864 5.518424 4.904779 5.715247 28 H 5.439708 4.646585 3.369524 2.705835 4.059562 29 C 1.503484 2.515089 3.967830 4.491588 4.879710 30 H 2.161785 3.241014 4.614437 5.303282 5.364320 31 H 2.161094 3.237078 4.607593 4.967072 5.712444 32 H 2.159987 2.663270 4.175802 4.594977 4.882933 33 H 1.089316 2.105738 2.860738 3.537338 4.058748 34 H 2.074834 1.095721 2.194552 2.521427 2.707847 6 7 8 9 10 6 H 0.000000 7 H 1.770893 0.000000 8 H 1.765773 1.773680 0.000000 9 Si 3.857167 3.027069 3.121724 0.000000 10 C 4.636139 3.882712 3.229764 1.894372 0.000000 11 H 5.653439 4.711642 4.240537 2.510006 1.096512 12 H 4.881508 4.504842 3.512115 2.505962 1.095381 13 H 4.330453 3.517663 2.700300 2.516362 1.096270 14 C 5.331945 4.731957 4.874031 1.897762 3.115695 15 H 6.226001 5.411041 5.596764 2.497481 3.325013 16 H 5.430064 4.879730 5.312257 2.509552 4.069231 17 H 5.618276 5.318392 5.151845 2.533426 3.361759 18 C 4.381059 2.899513 3.824806 1.898460 3.094486 19 C 4.754103 3.369715 4.692138 2.880494 4.415356 20 C 5.698115 4.184512 5.689876 4.195423 5.536491 21 C 6.255948 4.560576 5.960929 4.729693 5.662549 22 C 5.985528 4.225870 5.314405 4.213225 4.716977 23 C 5.091342 3.418533 4.228481 2.905127 3.334403 24 H 5.266831 3.703526 4.069830 3.034585 2.796680 25 H 6.720974 4.958423 5.902358 5.060825 5.241297 26 H 7.145676 5.460901 6.915449 5.816765 6.705077 27 H 6.260376 4.895988 6.496930 5.034763 6.515762 28 H 4.670694 3.625891 4.899962 2.993664 4.780852 29 C 4.943063 5.907470 4.860300 4.850146 5.058894 30 H 5.484852 6.407695 5.122491 5.311492 5.123213 31 H 5.801828 6.686993 5.796620 5.315291 5.654126 32 H 4.700308 5.942712 4.932412 5.415762 5.760524 33 H 4.596734 4.878900 4.034482 2.934676 3.110639 34 H 2.440813 3.709208 3.094184 3.934458 4.728871 11 12 13 14 15 11 H 0.000000 12 H 1.769156 0.000000 13 H 1.770055 1.764002 0.000000 14 C 3.315352 3.353199 4.075319 0.000000 15 H 3.152765 3.667729 4.323064 1.096653 0.000000 16 H 4.322675 4.355366 4.936763 1.096706 1.766267 17 H 3.632858 3.233647 4.379334 1.094721 1.771763 18 C 3.311472 4.052686 3.320167 3.051846 3.225409 19 C 4.642406 5.290117 4.684771 3.513229 3.730255 20 C 5.634511 6.496079 5.674995 4.806866 4.852710 21 C 5.611377 6.716779 5.628491 5.572501 5.462243 22 C 4.580366 5.807651 4.564865 5.304320 5.138716 23 C 3.290076 4.420098 3.258011 4.165396 4.094461 24 H 2.637963 3.881210 2.547089 4.415186 4.298610 25 H 4.989970 6.332804 4.954889 6.202510 5.954105 26 H 6.604864 7.771098 6.623556 6.607302 6.446131 27 H 6.640695 7.430321 6.694802 5.432088 5.509903 28 H 5.118998 5.497858 5.179667 3.242085 3.655212 29 C 5.925343 4.299055 5.503664 4.930929 5.847458 30 H 5.941413 4.214110 5.498233 5.494314 6.304650 31 H 6.411943 4.887212 6.248531 4.995770 5.870930 32 H 6.710462 5.090728 6.069328 5.664014 6.652399 33 H 3.863387 2.450009 3.820678 2.948547 3.766599 34 H 5.774591 4.496435 4.869444 4.700355 5.755328 16 17 18 19 20 16 H 0.000000 17 H 1.765523 0.000000 18 C 3.257545 4.032914 0.000000 19 C 3.257265 4.553077 1.408714 0.000000 20 C 4.504004 5.875889 2.447979 1.395214 0.000000 21 C 5.492414 6.645157 2.831443 2.417242 1.396532 22 C 5.501131 6.314563 2.446548 2.782312 2.412666 23 C 4.532671 5.104055 1.406270 2.402881 2.784174 24 H 5.004566 5.213335 2.162826 3.396305 3.871447 25 H 6.489868 7.176692 3.426195 3.869614 3.399985 26 H 6.475493 7.689254 3.918544 3.403608 2.158318 27 H 4.933192 6.478887 3.428257 2.155174 1.087330 28 H 2.687781 4.199296 2.167630 1.089096 2.140799 29 C 5.289469 4.184210 6.652201 7.267150 8.640854 30 H 6.015916 4.707242 7.157168 7.929475 9.298520 31 H 5.258576 4.114016 7.123290 7.636368 9.022540 32 H 5.894270 5.024563 7.098553 7.612998 8.946902 33 H 3.589547 2.270506 4.825792 5.602524 6.986527 34 H 4.794765 4.520990 5.258951 5.647799 6.889810 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418503 1.396985 0.000000 24 H 3.394658 2.143079 1.087459 0.000000 25 H 2.155996 1.087320 2.155910 2.461005 0.000000 26 H 1.087101 2.157554 3.405184 4.290879 2.487075 27 H 2.157331 3.399771 3.871488 4.958777 4.301008 28 H 3.394165 3.871179 3.398206 4.310242 4.958497 29 C 9.408275 8.962539 7.643462 7.525928 9.757113 30 H 9.949216 9.366975 8.007385 7.743128 10.077884 31 H 9.875733 9.505793 8.197842 8.139547 10.344196 32 H 9.754410 9.378774 8.112123 8.051127 10.188832 33 H 7.651070 7.120499 5.766564 5.626040 7.898201 34 H 7.693542 7.428455 6.289017 6.398325 8.272653 26 27 28 29 30 26 H 0.000000 27 H 2.487713 0.000000 28 H 4.289481 2.458230 0.000000 29 C 10.477250 9.225849 6.825929 0.000000 30 H 11.026646 9.964764 7.599190 1.098700 0.000000 31 H 10.943283 9.542028 7.093593 1.098735 1.761008 32 H 10.798039 9.471768 7.125044 1.095459 1.774761 33 H 8.736875 7.682412 5.321404 2.202171 2.568667 34 H 8.692692 7.395709 5.218745 2.694514 3.466923 31 32 33 34 31 H 0.000000 32 H 1.774178 0.000000 33 H 2.572765 3.104141 0.000000 34 H 3.462928 2.376215 3.055401 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795440 0.3044013 0.2978720 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1152793537 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002039 0.011966 -0.004165 Rot= 1.000000 -0.000568 0.000310 0.000182 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937972913 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511685 -0.000681751 0.000611299 2 6 0.000857198 0.000877488 -0.001088035 3 6 -0.000656033 0.000724751 0.000383489 4 1 0.000327921 -0.000973807 -0.000133962 5 6 0.000068655 -0.000033457 0.000072562 6 1 0.000005492 0.000025081 0.000011729 7 1 -0.000024194 0.000000218 0.000008946 8 1 0.000051746 -0.000020354 -0.000004360 9 14 -0.000027682 0.000014813 -0.000014284 10 6 -0.000042678 -0.000020301 -0.000018305 11 1 0.000001889 0.000015837 -0.000008936 12 1 0.000023309 -0.000000419 0.000001839 13 1 0.000007795 0.000003150 0.000008958 14 6 0.000003010 0.000044290 -0.000003967 15 1 0.000003627 -0.000014391 0.000001540 16 1 -0.000015394 -0.000012034 -0.000004153 17 1 -0.000035129 -0.000039525 -0.000008733 18 6 0.000010150 0.000035071 -0.000046880 19 6 0.000040706 0.000023081 0.000046390 20 6 -0.000041955 0.000014596 -0.000051581 21 6 -0.000005450 -0.000038008 0.000037763 22 6 0.000003373 0.000006197 -0.000001953 23 6 0.000003918 -0.000019387 -0.000002732 24 1 0.000022746 -0.000004557 0.000034147 25 1 -0.000007103 -0.000005374 0.000009192 26 1 -0.000011543 -0.000008149 0.000002316 27 1 -0.000005901 0.000000963 -0.000003023 28 1 -0.000014180 -0.000041092 0.000069551 29 6 0.000015844 -0.000012849 -0.000019596 30 1 -0.000007244 0.000005614 -0.000007294 31 1 -0.000014624 0.000009353 -0.000013213 32 1 0.000005541 0.000011993 0.000018161 33 1 0.000027533 0.000070013 0.000073498 34 1 -0.000059658 0.000042951 0.000039626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088035 RMS 0.000243262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753494 RMS 0.000104734 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 50 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-04 DEPred=-2.27D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 4.9588D-01 5.1640D-01 Trust test= 9.76D-01 RLast= 1.72D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00076 0.00127 0.00252 0.00294 Eigenvalues --- 0.00579 0.01109 0.01209 0.02012 0.02036 Eigenvalues --- 0.02089 0.02133 0.02164 0.02414 0.02492 Eigenvalues --- 0.02528 0.02648 0.02712 0.02785 0.02939 Eigenvalues --- 0.03286 0.03558 0.03752 0.04311 0.04616 Eigenvalues --- 0.04937 0.05183 0.05263 0.05396 0.05468 Eigenvalues --- 0.07009 0.07123 0.08195 0.08928 0.11496 Eigenvalues --- 0.11837 0.12242 0.12407 0.12662 0.13168 Eigenvalues --- 0.13251 0.13967 0.14105 0.14527 0.14602 Eigenvalues --- 0.14948 0.15053 0.15568 0.15708 0.15919 Eigenvalues --- 0.16010 0.16070 0.16175 0.16651 0.16900 Eigenvalues --- 0.17159 0.18188 0.18902 0.19186 0.19708 Eigenvalues --- 0.19830 0.21837 0.22117 0.23072 0.24520 Eigenvalues --- 0.28408 0.31607 0.32166 0.33432 0.33567 Eigenvalues --- 0.33734 0.33754 0.33900 0.33950 0.33978 Eigenvalues --- 0.34049 0.34133 0.34234 0.34368 0.34441 Eigenvalues --- 0.34656 0.35096 0.35133 0.35141 0.35174 Eigenvalues --- 0.35236 0.35581 0.35785 0.37435 0.41452 Eigenvalues --- 0.42090 0.45542 0.46212 0.48689 0.60116 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.09912725D-06 EMin= 3.02054674D-04 Quartic linear search produced a step of 0.00516. Iteration 1 RMS(Cart)= 0.01033258 RMS(Int)= 0.00003027 Iteration 2 RMS(Cart)= 0.00004971 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52587 0.00000 0.00000 0.00006 0.00006 2.52592 R2 2.84117 0.00002 0.00000 0.00001 0.00001 2.84118 R3 2.05851 0.00008 0.00000 0.00003 0.00003 2.05854 R4 2.86168 0.00004 0.00000 0.00034 0.00034 2.86202 R5 2.07061 -0.00007 0.00000 -0.00020 -0.00020 2.07041 R6 2.08826 0.00001 0.00000 0.00011 0.00011 2.08837 R7 2.92647 0.00009 0.00000 0.00036 0.00036 2.92683 R8 3.63125 0.00002 0.00000 0.00048 0.00048 3.63173 R9 2.07545 -0.00003 0.00000 -0.00006 -0.00006 2.07539 R10 2.06927 -0.00001 0.00000 -0.00007 -0.00008 2.06919 R11 2.07220 -0.00003 0.00000 -0.00011 -0.00011 2.07209 R12 3.57984 0.00000 0.00000 0.00024 0.00024 3.58008 R13 3.58625 -0.00001 0.00000 0.00021 0.00021 3.58646 R14 3.58757 0.00005 0.00000 0.00026 0.00025 3.58782 R15 2.07211 0.00001 0.00000 0.00003 0.00003 2.07214 R16 2.06997 -0.00002 0.00000 -0.00013 -0.00013 2.06984 R17 2.07165 0.00000 0.00000 -0.00003 -0.00003 2.07162 R18 2.07237 -0.00001 0.00000 -0.00007 -0.00007 2.07231 R19 2.07247 -0.00001 0.00000 -0.00001 -0.00001 2.07247 R20 2.06872 0.00003 0.00000 0.00006 0.00006 2.06878 R21 2.66208 -0.00004 0.00000 -0.00012 -0.00012 2.66196 R22 2.65747 0.00005 0.00000 0.00017 0.00017 2.65763 R23 2.63657 -0.00005 0.00000 -0.00012 -0.00012 2.63645 R24 2.05809 -0.00008 0.00000 -0.00029 -0.00029 2.05781 R25 2.63906 0.00003 0.00000 0.00009 0.00009 2.63915 R26 2.05476 0.00000 0.00000 -0.00002 -0.00002 2.05474 R27 2.63631 -0.00003 0.00000 -0.00008 -0.00008 2.63623 R28 2.05432 -0.00001 0.00000 -0.00003 -0.00003 2.05429 R29 2.63992 -0.00001 0.00000 0.00000 0.00000 2.63992 R30 2.05474 0.00001 0.00000 0.00003 0.00003 2.05477 R31 2.05500 -0.00001 0.00000 -0.00006 -0.00006 2.05494 R32 2.07624 0.00001 0.00000 0.00004 0.00004 2.07628 R33 2.07631 0.00001 0.00000 0.00003 0.00003 2.07633 R34 2.07012 -0.00002 0.00000 -0.00003 -0.00003 2.07009 A1 2.17357 0.00000 0.00000 -0.00009 -0.00010 2.17347 A2 2.09635 -0.00006 0.00001 -0.00017 -0.00016 2.09619 A3 2.01326 0.00006 0.00000 0.00026 0.00026 2.01352 A4 2.26515 -0.00027 0.00002 -0.00055 -0.00053 2.26462 A5 2.03742 0.00010 0.00000 0.00009 0.00009 2.03751 A6 1.98061 0.00017 -0.00001 0.00046 0.00045 1.98106 A7 1.85929 0.00001 0.00001 -0.00044 -0.00044 1.85884 A8 1.90885 0.00016 -0.00006 0.00072 0.00066 1.90951 A9 2.06824 -0.00021 0.00005 -0.00148 -0.00143 2.06681 A10 1.86059 -0.00037 -0.00015 -0.00046 -0.00061 1.85999 A11 1.80920 0.00036 0.00015 0.00163 0.00178 1.81098 A12 1.94221 0.00002 -0.00001 0.00011 0.00010 1.94232 A13 1.93605 -0.00001 0.00000 -0.00014 -0.00014 1.93591 A14 1.94999 -0.00001 0.00000 -0.00016 -0.00016 1.94983 A15 1.93940 0.00006 0.00000 0.00038 0.00038 1.93978 A16 1.87951 0.00001 0.00000 0.00003 0.00003 1.87954 A17 1.86970 -0.00002 0.00000 0.00005 0.00005 1.86975 A18 1.88598 -0.00003 0.00000 -0.00016 -0.00016 1.88582 A19 1.94829 0.00002 -0.00002 -0.00008 -0.00010 1.94819 A20 1.94440 -0.00006 0.00002 -0.00063 -0.00061 1.94379 A21 1.86324 0.00005 0.00001 0.00131 0.00132 1.86455 A22 1.92850 -0.00001 0.00000 -0.00042 -0.00042 1.92808 A23 1.90849 -0.00006 0.00002 -0.00097 -0.00095 1.90754 A24 1.86770 0.00007 -0.00002 0.00087 0.00085 1.86855 A25 1.94257 -0.00002 0.00001 -0.00042 -0.00041 1.94215 A26 1.93837 -0.00001 -0.00001 0.00030 0.00029 1.93866 A27 1.95106 0.00001 0.00000 -0.00015 -0.00015 1.95090 A28 1.87857 0.00001 0.00000 -0.00011 -0.00010 1.87847 A29 1.87885 0.00001 0.00000 0.00011 0.00011 1.87896 A30 1.87092 0.00001 0.00000 0.00029 0.00029 1.87122 A31 1.92233 0.00000 -0.00001 0.00013 0.00012 1.92245 A32 1.93779 0.00001 0.00000 0.00011 0.00011 1.93790 A33 1.97087 -0.00007 0.00002 -0.00069 -0.00067 1.97020 A34 1.87229 0.00001 0.00000 0.00036 0.00036 1.87265 A35 1.88325 0.00003 -0.00001 0.00008 0.00008 1.88333 A36 1.87354 0.00002 0.00000 0.00005 0.00005 1.87359 A37 2.10180 0.00009 0.00000 0.00062 0.00062 2.10242 A38 2.13561 -0.00005 0.00000 -0.00024 -0.00024 2.13537 A39 2.04573 -0.00005 0.00000 -0.00038 -0.00038 2.04535 A40 2.12285 0.00003 0.00000 0.00035 0.00034 2.12319 A41 2.09206 -0.00003 0.00000 -0.00038 -0.00038 2.09168 A42 2.06828 -0.00001 0.00000 0.00004 0.00004 2.06832 A43 2.09371 0.00001 0.00000 -0.00002 -0.00002 2.09368 A44 2.09394 -0.00001 0.00000 -0.00012 -0.00012 2.09382 A45 2.09554 0.00000 0.00000 0.00014 0.00014 2.09567 A46 2.08735 -0.00001 0.00000 -0.00019 -0.00019 2.08716 A47 2.09747 0.00001 0.00000 0.00014 0.00014 2.09761 A48 2.09837 0.00000 0.00000 0.00005 0.00005 2.09842 A49 2.09512 -0.00001 0.00000 0.00011 0.00011 2.09524 A50 2.09551 0.00001 0.00000 0.00005 0.00005 2.09556 A51 2.09255 0.00000 0.00000 -0.00017 -0.00016 2.09239 A52 2.12162 0.00003 0.00000 0.00013 0.00013 2.12175 A53 2.09002 0.00003 0.00000 0.00061 0.00061 2.09063 A54 2.07155 -0.00005 0.00000 -0.00074 -0.00074 2.07081 A55 1.94438 0.00001 0.00000 0.00000 0.00000 1.94438 A56 1.94337 0.00002 0.00000 0.00024 0.00024 1.94361 A57 1.94532 -0.00003 0.00000 -0.00013 -0.00013 1.94519 A58 1.85924 -0.00001 0.00000 -0.00011 -0.00011 1.85913 A59 1.88441 0.00000 0.00000 -0.00006 -0.00006 1.88435 A60 1.88346 0.00000 0.00000 0.00006 0.00005 1.88352 D1 3.13381 0.00021 0.00005 0.00046 0.00051 3.13432 D2 -0.00437 -0.00020 -0.00011 -0.00032 -0.00042 -0.00479 D3 -0.00967 0.00022 0.00005 0.00108 0.00113 -0.00853 D4 3.13534 -0.00019 -0.00010 0.00030 0.00020 3.13554 D5 2.11070 0.00000 0.00002 0.00000 0.00002 2.11072 D6 -2.09963 0.00000 0.00002 0.00003 0.00004 -2.09959 D7 0.00458 0.00001 0.00001 0.00017 0.00019 0.00477 D8 -1.02909 -0.00001 0.00001 -0.00059 -0.00058 -1.02967 D9 1.04377 0.00000 0.00001 -0.00057 -0.00056 1.04321 D10 -3.13520 0.00000 0.00001 -0.00042 -0.00041 -3.13561 D11 -2.00713 -0.00075 0.00000 0.00000 0.00000 -2.00713 D12 2.27150 -0.00040 0.00020 0.00042 0.00062 2.27211 D13 0.02088 -0.00040 0.00023 0.00087 0.00110 0.02198 D14 1.13113 -0.00035 0.00015 0.00076 0.00091 1.13204 D15 -0.87342 0.00000 0.00036 0.00117 0.00153 -0.87190 D16 -3.12404 0.00000 0.00038 0.00163 0.00201 -3.12203 D17 0.91375 0.00002 -0.00005 0.00171 0.00165 0.91540 D18 3.01109 0.00001 -0.00005 0.00154 0.00149 3.01258 D19 -1.16420 0.00001 -0.00005 0.00149 0.00144 -1.16276 D20 -1.08997 0.00013 0.00005 0.00211 0.00216 -1.08780 D21 1.00737 0.00012 0.00005 0.00195 0.00200 1.00938 D22 3.11527 0.00012 0.00005 0.00190 0.00195 3.11722 D23 -3.05122 -0.00011 -0.00005 0.00039 0.00035 -3.05087 D24 -0.95387 -0.00012 -0.00004 0.00023 0.00018 -0.95369 D25 1.15402 -0.00012 -0.00004 0.00018 0.00013 1.15416 D26 1.12715 -0.00006 -0.00023 -0.00296 -0.00319 1.12396 D27 -1.03802 -0.00001 -0.00023 -0.00188 -0.00212 -1.04014 D28 -3.07133 -0.00009 -0.00022 -0.00336 -0.00358 -3.07491 D29 -3.10147 0.00011 -0.00009 -0.00315 -0.00323 -3.10470 D30 1.01655 0.00016 -0.00009 -0.00207 -0.00216 1.01439 D31 -1.01676 0.00008 -0.00007 -0.00355 -0.00362 -1.02038 D32 -1.10794 -0.00011 -0.00018 -0.00275 -0.00293 -1.11087 D33 3.01008 -0.00007 -0.00018 -0.00168 -0.00186 3.00822 D34 0.97677 -0.00014 -0.00017 -0.00316 -0.00332 0.97344 D35 3.10726 0.00005 0.00002 0.00810 0.00812 3.11538 D36 -1.08319 0.00004 0.00002 0.00789 0.00791 -1.07528 D37 1.00555 0.00005 0.00001 0.00836 0.00837 1.01392 D38 -1.00184 -0.00003 0.00003 0.00691 0.00695 -0.99489 D39 1.09090 -0.00004 0.00003 0.00670 0.00674 1.09763 D40 -3.10355 -0.00003 0.00002 0.00718 0.00720 -3.09635 D41 1.04952 0.00001 0.00001 0.00714 0.00716 1.05668 D42 -3.14093 0.00000 0.00002 0.00693 0.00695 -3.13398 D43 -1.05219 0.00001 0.00001 0.00741 0.00741 -1.04478 D44 -3.04762 -0.00003 0.00003 0.00713 0.00717 -3.04045 D45 -0.97634 -0.00002 0.00002 0.00774 0.00776 -0.96858 D46 1.12890 -0.00003 0.00003 0.00740 0.00743 1.13633 D47 1.05926 -0.00001 0.00004 0.00800 0.00804 1.06730 D48 3.13054 0.00001 0.00003 0.00861 0.00863 3.13917 D49 -1.04741 0.00000 0.00004 0.00827 0.00831 -1.03911 D50 -1.01703 0.00003 0.00003 0.00888 0.00891 -1.00812 D51 1.05424 0.00005 0.00002 0.00949 0.00951 1.06375 D52 -3.12371 0.00004 0.00003 0.00915 0.00918 -3.11452 D53 1.10382 -0.00002 -0.00003 -0.01336 -0.01339 1.09043 D54 -2.04796 -0.00001 -0.00004 -0.01411 -0.01415 -2.06211 D55 -3.06908 0.00000 -0.00004 -0.01323 -0.01327 -3.08235 D56 0.06233 0.00001 -0.00005 -0.01397 -0.01402 0.04830 D57 -0.97988 0.00000 -0.00004 -0.01376 -0.01380 -0.99368 D58 2.15152 0.00000 -0.00005 -0.01450 -0.01456 2.13697 D59 3.13303 0.00001 -0.00001 -0.00072 -0.00073 3.13230 D60 -0.00549 0.00000 -0.00001 -0.00150 -0.00151 -0.00700 D61 0.00112 0.00000 0.00000 -0.00001 -0.00001 0.00110 D62 -3.13740 -0.00001 0.00000 -0.00079 -0.00079 -3.13820 D63 -3.13096 -0.00001 0.00001 0.00080 0.00081 -3.13015 D64 0.00886 -0.00001 0.00001 0.00079 0.00081 0.00966 D65 0.00076 0.00000 0.00000 0.00008 0.00008 0.00084 D66 3.14057 0.00000 0.00000 0.00008 0.00008 3.14065 D67 -0.00236 0.00000 0.00000 0.00015 0.00015 -0.00221 D68 -3.14149 0.00000 0.00000 -0.00018 -0.00018 3.14151 D69 3.13620 0.00002 0.00000 0.00092 0.00092 3.13712 D70 -0.00293 0.00001 0.00000 0.00059 0.00059 -0.00234 D71 0.00170 -0.00001 0.00000 -0.00035 -0.00035 0.00134 D72 -3.13947 0.00000 0.00000 -0.00023 -0.00023 -3.13970 D73 3.14083 0.00000 0.00000 -0.00003 -0.00002 3.14080 D74 -0.00034 0.00000 0.00000 0.00009 0.00009 -0.00024 D75 0.00014 0.00001 0.00000 0.00042 0.00042 0.00056 D76 -3.14127 0.00000 0.00000 0.00016 0.00015 -3.14112 D77 3.14131 0.00000 0.00000 0.00030 0.00030 -3.14158 D78 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00007 D79 -0.00139 0.00000 0.00000 -0.00029 -0.00029 -0.00168 D80 -3.14122 0.00000 0.00000 -0.00029 -0.00029 -3.14151 D81 3.14002 0.00000 0.00000 -0.00002 -0.00002 3.14000 D82 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.046666 0.001800 NO RMS Displacement 0.010331 0.001200 NO Predicted change in Energy=-2.054279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564956 0.539080 0.553774 2 6 0 0.586839 -0.084244 0.821171 3 6 0 1.567139 0.136428 1.954340 4 1 0 2.503388 0.499862 1.493214 5 6 0 1.900406 -1.222493 2.618487 6 1 0 2.223057 -1.956902 1.868362 7 1 0 2.703174 -1.126499 3.356937 8 1 0 1.022203 -1.641600 3.123890 9 14 0 1.156689 1.474571 3.271277 10 6 0 -0.400959 1.031767 4.254528 11 1 0 -0.614854 1.785412 5.021760 12 1 0 -1.275975 0.968403 3.598754 13 1 0 -0.302287 0.063133 4.758303 14 6 0 0.977189 3.190660 2.480865 15 1 0 0.845997 3.952794 3.258367 16 1 0 1.875437 3.457475 1.911027 17 1 0 0.124956 3.257329 1.796951 18 6 0 2.641285 1.557613 4.451843 19 6 0 3.910954 1.940311 3.976682 20 6 0 5.016253 2.020264 4.824243 21 6 0 4.877959 1.719380 6.180996 22 6 0 3.631524 1.338533 6.678462 23 6 0 2.530962 1.259073 5.821714 24 1 0 1.570087 0.959923 6.233686 25 1 0 3.514883 1.102961 7.733545 26 1 0 5.736372 1.782176 6.845028 27 1 0 5.983915 2.318662 4.428194 28 1 0 4.044658 2.184195 2.923856 29 6 0 -1.449944 0.227391 -0.621012 30 1 0 -2.455281 -0.074760 -0.296682 31 1 0 -1.581139 1.106083 -1.267491 32 1 0 -1.034664 -0.581497 -1.231943 33 1 0 -0.921745 1.332604 1.209261 34 1 0 0.890353 -0.877459 0.129027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336662 0.000000 3 C 2.582546 1.514515 0.000000 4 H 3.209177 2.113287 1.105117 0.000000 5 C 3.666631 2.500283 1.548814 2.143906 0.000000 6 H 3.966243 2.698271 2.195371 2.501002 1.098248 7 H 4.616551 3.463420 2.202916 2.481618 1.094970 8 H 3.725578 2.813790 2.196858 3.072274 1.096504 9 Si 3.350228 2.959334 1.921827 2.434166 2.872874 10 C 3.737006 3.742882 3.156883 4.042649 3.613115 11 H 4.638829 4.752329 4.109661 4.881261 4.598886 12 H 3.156226 3.506153 3.388153 4.351599 3.981249 13 H 4.239526 4.038969 3.370806 4.327049 3.329189 14 C 3.622536 3.692147 3.154932 3.247326 4.510785 15 H 4.578106 4.722792 4.096972 4.217280 5.320227 16 H 4.039143 3.923270 3.335607 3.052272 4.733204 17 H 3.067629 3.511637 3.441611 3.654151 4.888348 18 C 5.149013 4.483105 3.067748 3.145050 3.411610 19 C 5.806334 5.010570 3.582922 3.197460 3.986267 20 C 7.181971 6.330344 4.866371 4.440932 5.008926 21 C 7.917327 7.098909 5.597490 5.394545 5.496537 22 C 7.467353 6.752944 5.293776 5.372416 5.102844 23 C 6.152584 5.530782 4.140757 4.394664 4.100785 24 H 6.082509 5.599320 4.357862 4.853327 4.235766 25 H 8.277207 7.600251 6.174715 6.350479 5.846203 26 H 8.990656 8.141749 6.633990 6.382667 6.450297 27 H 7.814458 6.921922 5.512713 4.902674 5.699988 28 H 5.438036 4.639355 3.357292 2.694296 4.036904 29 C 1.503488 2.515053 3.967808 4.491439 4.880713 30 H 2.161806 3.241015 4.614278 5.303047 5.365399 31 H 2.161279 3.237208 4.607828 4.967127 5.713514 32 H 2.159886 2.663045 4.175787 4.594957 4.883782 33 H 1.089331 2.105682 2.860162 3.536329 4.059430 34 H 2.074830 1.095616 2.194943 2.521884 2.708628 6 7 8 9 10 6 H 0.000000 7 H 1.770857 0.000000 8 H 1.765734 1.773500 0.000000 9 Si 3.857502 3.027296 3.122552 0.000000 10 C 4.638038 3.885798 3.232743 1.894499 0.000000 11 H 5.657082 4.718069 4.245737 2.509817 1.096529 12 H 4.878001 4.503412 3.509877 2.506253 1.095312 13 H 4.337011 3.523045 2.707710 2.516350 1.096256 14 C 5.331485 4.731214 4.875063 1.897875 3.115444 15 H 6.225184 5.409070 5.598783 2.497655 3.328608 16 H 5.425692 4.877358 5.310330 2.509738 4.069156 17 H 5.620972 5.319653 5.154155 2.533048 3.356992 18 C 4.381906 2.899501 3.823591 1.898594 3.093655 19 C 4.741548 3.353825 4.679980 2.881056 4.415342 20 C 5.688324 4.171983 5.679162 4.195917 5.536054 21 C 6.257984 4.561144 5.958938 4.730143 5.661367 22 C 5.998394 4.239192 5.322098 4.213339 4.714921 23 C 5.105516 3.434492 4.238928 2.905133 3.332252 24 H 5.290586 3.729977 4.091324 3.035067 2.794146 25 H 6.740322 4.978359 5.915656 5.060732 5.238554 26 H 7.147818 5.461453 6.913212 5.817200 6.703778 27 H 6.243175 4.876473 6.481008 5.035182 6.515587 28 H 4.645534 3.598310 4.879749 2.994100 4.781453 29 C 4.945610 5.908086 4.860960 4.847670 5.051563 30 H 5.487870 6.408178 5.123299 5.308209 5.114504 31 H 5.804081 6.687682 5.797532 5.313370 5.647215 32 H 4.702806 5.943592 4.932323 5.413727 5.753744 33 H 4.598374 4.878497 4.036165 2.931203 3.104090 34 H 2.442659 3.710490 3.093622 3.934046 4.725716 11 12 13 14 15 11 H 0.000000 12 H 1.769049 0.000000 13 H 1.770128 1.764125 0.000000 14 C 3.311416 3.356315 4.074949 0.000000 15 H 3.152965 3.677665 4.324098 1.096618 0.000000 16 H 4.321343 4.356064 4.936701 1.096701 1.766469 17 H 3.621222 3.232380 4.376645 1.094753 1.771809 18 C 3.313479 4.052143 3.315420 3.053001 3.222474 19 C 4.647486 5.290716 4.678262 3.522473 3.736312 20 C 5.639463 6.496182 5.667591 4.814072 4.855685 21 C 5.614195 6.715866 5.621581 5.574195 5.457712 22 C 4.579966 5.805613 4.559444 5.300536 5.127433 23 C 3.288331 4.418010 3.253985 4.160109 4.082399 24 H 2.631381 3.878532 2.546914 4.405835 4.281834 25 H 4.987409 6.329844 4.950162 6.195888 5.939000 26 H 6.607753 7.770042 6.616264 6.609052 6.441388 27 H 6.646836 7.430826 6.686757 5.442405 5.516981 28 H 5.125552 5.499343 5.173010 3.258615 3.670323 29 C 5.913179 4.287865 5.502829 4.928852 5.848039 30 H 5.927330 4.201592 5.496114 5.491774 6.305395 31 H 6.399209 4.877747 6.247671 4.994064 5.871809 32 H 6.699799 5.078982 6.069182 5.662302 6.652786 33 H 3.851541 2.442907 3.819814 2.945386 3.766848 34 H 5.770214 4.487671 4.872094 4.699816 5.755526 16 17 18 19 20 16 H 0.000000 17 H 1.765575 0.000000 18 C 3.263702 4.033534 0.000000 19 C 3.272927 4.562844 1.408650 0.000000 20 C 4.518533 5.883844 2.448101 1.395149 0.000000 21 C 5.501705 6.646516 2.831757 2.417212 1.396580 22 C 5.504743 6.309274 2.446712 2.782055 2.412542 23 C 4.533890 5.097117 1.406358 2.402625 2.784067 24 H 5.001639 5.201067 2.163253 3.396305 3.871294 25 H 6.491012 7.167709 3.426288 3.869373 3.399940 26 H 6.485200 7.690718 3.918842 3.403611 2.158432 27 H 4.951022 6.490912 3.428254 2.155036 1.087320 28 H 2.711565 4.217297 2.167211 1.088944 2.140641 29 C 5.282312 4.184182 6.651429 7.267194 8.641580 30 H 6.008808 4.705713 7.154587 7.927868 9.297141 31 H 5.251660 4.114538 7.123449 7.639396 9.026103 32 H 5.887295 5.025485 7.098861 7.612387 8.947634 33 H 3.582147 2.268376 4.822878 5.602045 6.985757 34 H 4.789318 4.523746 5.261376 5.645201 6.889478 21 22 23 24 25 21 C 0.000000 22 C 1.395033 0.000000 23 C 2.418545 1.396985 0.000000 24 H 3.394344 2.142591 1.087425 0.000000 25 H 2.156005 1.087336 2.155822 2.460136 0.000000 26 H 1.087085 2.157533 3.405211 4.290428 2.487129 27 H 2.157451 3.399721 3.871371 4.958614 4.301092 28 H 3.394025 3.870773 3.397750 4.310142 4.958108 29 C 9.409342 8.963162 7.643344 7.526226 9.757805 30 H 9.947646 9.364786 8.004780 7.740792 10.075437 31 H 9.878059 9.506001 8.196927 8.137521 10.343505 32 H 9.757296 9.382661 8.115138 8.055826 10.193908 33 H 7.648812 7.116492 5.762058 5.620762 7.893205 34 H 7.698760 7.437723 6.297861 6.411308 8.284860 26 27 28 29 30 26 H 0.000000 27 H 2.488008 0.000000 28 H 4.289418 2.458014 0.000000 29 C 10.478657 9.226601 6.825381 0.000000 30 H 11.025217 9.963581 7.597628 1.098721 0.000000 31 H 10.946051 9.546791 7.097838 1.098748 1.760961 32 H 10.801452 9.471459 7.121744 1.095442 1.774724 33 H 8.734673 7.682577 5.322613 2.202360 2.569099 34 H 8.698404 7.392049 5.209072 2.694484 3.466817 31 32 33 34 31 H 0.000000 32 H 1.774211 0.000000 33 H 2.573016 3.104192 0.000000 34 H 3.463088 2.376032 3.055321 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2808127 0.3045458 0.2976217 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1123112014 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001376 0.000147 -0.000592 Rot= 1.000000 0.000040 0.000137 0.000105 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937974979 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468810 -0.000657072 0.000558863 2 6 0.000825473 0.000850978 -0.000908352 3 6 -0.000637260 0.000690907 0.000393931 4 1 0.000292158 -0.000896159 -0.000064654 5 6 0.000020672 0.000023097 -0.000007287 6 1 0.000003055 0.000002534 -0.000000061 7 1 -0.000002548 0.000007226 0.000007284 8 1 0.000012170 -0.000004801 0.000000087 9 14 -0.000029889 -0.000004426 0.000015048 10 6 0.000005722 0.000008840 -0.000023790 11 1 0.000001686 -0.000005296 0.000007553 12 1 0.000006438 -0.000003037 -0.000000145 13 1 -0.000005618 -0.000003053 0.000008504 14 6 0.000008958 -0.000008321 -0.000003677 15 1 0.000000006 0.000000057 0.000002451 16 1 0.000002188 0.000003362 0.000011689 17 1 -0.000015044 -0.000013789 -0.000007800 18 6 -0.000005560 -0.000020029 0.000036795 19 6 0.000000702 -0.000000988 -0.000005225 20 6 -0.000007271 -0.000006345 0.000007257 21 6 -0.000008913 0.000005235 -0.000007692 22 6 0.000008227 -0.000008310 0.000000379 23 6 -0.000003670 -0.000002613 0.000007313 24 1 -0.000017562 -0.000006473 -0.000026992 25 1 0.000001039 -0.000006780 -0.000000614 26 1 -0.000000518 -0.000002249 0.000001838 27 1 0.000002935 -0.000001309 0.000005586 28 1 0.000016344 0.000010730 -0.000028720 29 6 -0.000009902 -0.000006728 -0.000007751 30 1 0.000004278 0.000007052 -0.000003697 31 1 0.000002658 0.000007447 -0.000001453 32 1 0.000004632 0.000008768 0.000002892 33 1 0.000009071 0.000026998 0.000020795 34 1 -0.000015850 0.000004549 0.000009647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908352 RMS 0.000224411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722734 RMS 0.000088992 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 50 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.07D-06 DEPred=-2.05D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-02 DXNew= 8.3396D-01 1.4739D-01 Trust test= 1.01D+00 RLast= 4.91D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00034 0.00084 0.00128 0.00252 0.00294 Eigenvalues --- 0.00537 0.01086 0.01207 0.02013 0.02040 Eigenvalues --- 0.02094 0.02133 0.02166 0.02417 0.02507 Eigenvalues --- 0.02581 0.02651 0.02715 0.02790 0.02947 Eigenvalues --- 0.03287 0.03559 0.03755 0.04294 0.04623 Eigenvalues --- 0.04935 0.05178 0.05243 0.05401 0.05463 Eigenvalues --- 0.07009 0.07122 0.08264 0.08926 0.11516 Eigenvalues --- 0.11833 0.12205 0.12332 0.12663 0.13133 Eigenvalues --- 0.13223 0.13969 0.14136 0.14441 0.14596 Eigenvalues --- 0.14947 0.15093 0.15377 0.15730 0.15918 Eigenvalues --- 0.16026 0.16063 0.16166 0.16647 0.16882 Eigenvalues --- 0.17175 0.18160 0.18828 0.19176 0.19710 Eigenvalues --- 0.19837 0.21726 0.22059 0.22189 0.23299 Eigenvalues --- 0.27677 0.31595 0.32140 0.33422 0.33571 Eigenvalues --- 0.33732 0.33759 0.33902 0.33950 0.33975 Eigenvalues --- 0.34053 0.34119 0.34222 0.34363 0.34435 Eigenvalues --- 0.34662 0.35033 0.35132 0.35136 0.35156 Eigenvalues --- 0.35186 0.35575 0.35855 0.37012 0.41462 Eigenvalues --- 0.42110 0.45562 0.46271 0.48793 0.60102 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.69232908D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00913 -0.00913 Iteration 1 RMS(Cart)= 0.00388366 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52592 -0.00001 0.00000 0.00000 0.00001 2.52593 R2 2.84118 0.00000 0.00000 0.00001 0.00001 2.84119 R3 2.05854 0.00003 0.00000 0.00006 0.00006 2.05859 R4 2.86202 -0.00002 0.00000 -0.00004 -0.00004 2.86198 R5 2.07041 -0.00001 0.00000 -0.00007 -0.00007 2.07034 R6 2.08837 -0.00002 0.00000 -0.00006 -0.00006 2.08831 R7 2.92683 -0.00001 0.00000 -0.00007 -0.00006 2.92677 R8 3.63173 -0.00004 0.00000 -0.00005 -0.00005 3.63168 R9 2.07539 0.00000 0.00000 -0.00001 -0.00001 2.07538 R10 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 R11 2.07209 -0.00001 0.00000 0.00001 0.00000 2.07210 R12 3.58008 -0.00001 0.00000 -0.00010 -0.00009 3.57999 R13 3.58646 -0.00002 0.00000 -0.00008 -0.00008 3.58639 R14 3.58782 -0.00002 0.00000 -0.00011 -0.00011 3.58772 R15 2.07214 0.00000 0.00000 0.00002 0.00002 2.07216 R16 2.06984 -0.00001 0.00000 -0.00005 -0.00005 2.06979 R17 2.07162 0.00000 0.00000 0.00002 0.00002 2.07165 R18 2.07231 0.00000 0.00000 0.00000 0.00000 2.07230 R19 2.07247 0.00000 0.00000 -0.00003 -0.00003 2.07244 R20 2.06878 0.00002 0.00000 0.00003 0.00003 2.06881 R21 2.66196 0.00002 0.00000 0.00006 0.00006 2.66202 R22 2.65763 -0.00003 0.00000 -0.00007 -0.00007 2.65756 R23 2.63645 0.00000 0.00000 -0.00003 -0.00003 2.63642 R24 2.05781 0.00003 0.00000 0.00010 0.00010 2.05791 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R27 2.63623 0.00000 0.00000 -0.00001 -0.00001 2.63622 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R30 2.05477 0.00000 0.00000 -0.00001 0.00000 2.05476 R31 2.05494 0.00001 0.00000 0.00001 0.00001 2.05494 R32 2.07628 0.00000 0.00000 -0.00002 -0.00002 2.07626 R33 2.07633 0.00000 0.00000 0.00001 0.00001 2.07635 R34 2.07009 0.00000 0.00000 -0.00002 -0.00002 2.07007 A1 2.17347 0.00001 0.00000 0.00002 0.00002 2.17350 A2 2.09619 -0.00002 0.00000 -0.00011 -0.00011 2.09608 A3 2.01352 0.00001 0.00000 0.00008 0.00008 2.01360 A4 2.26462 -0.00010 0.00000 -0.00050 -0.00050 2.26411 A5 2.03751 0.00004 0.00000 0.00011 0.00011 2.03762 A6 1.98106 0.00006 0.00000 0.00039 0.00040 1.98145 A7 1.85884 0.00001 0.00000 0.00033 0.00033 1.85917 A8 1.90951 -0.00001 0.00001 0.00048 0.00049 1.91000 A9 2.06681 0.00000 -0.00001 -0.00030 -0.00031 2.06649 A10 1.85999 -0.00029 -0.00001 -0.00046 -0.00046 1.85953 A11 1.81098 0.00026 0.00002 -0.00005 -0.00004 1.81095 A12 1.94232 0.00000 0.00000 -0.00005 -0.00005 1.94226 A13 1.93591 0.00000 0.00000 0.00005 0.00005 1.93596 A14 1.94983 -0.00001 0.00000 -0.00014 -0.00014 1.94969 A15 1.93978 0.00002 0.00000 0.00019 0.00019 1.93998 A16 1.87954 0.00000 0.00000 0.00006 0.00006 1.87960 A17 1.86975 -0.00001 0.00000 -0.00002 -0.00002 1.86973 A18 1.88582 -0.00001 0.00000 -0.00014 -0.00014 1.88568 A19 1.94819 0.00002 0.00000 0.00030 0.00030 1.94849 A20 1.94379 -0.00002 -0.00001 -0.00031 -0.00031 1.94348 A21 1.86455 -0.00001 0.00001 -0.00020 -0.00019 1.86436 A22 1.92808 -0.00001 0.00000 0.00004 0.00004 1.92812 A23 1.90754 0.00000 -0.00001 -0.00003 -0.00004 1.90750 A24 1.86855 0.00002 0.00001 0.00019 0.00020 1.86875 A25 1.94215 0.00000 0.00000 -0.00023 -0.00023 1.94192 A26 1.93866 -0.00001 0.00000 0.00008 0.00008 1.93874 A27 1.95090 0.00001 0.00000 0.00019 0.00019 1.95109 A28 1.87847 0.00000 0.00000 0.00011 0.00011 1.87858 A29 1.87896 -0.00001 0.00000 -0.00010 -0.00010 1.87886 A30 1.87122 0.00000 0.00000 -0.00005 -0.00005 1.87117 A31 1.92245 0.00001 0.00000 0.00016 0.00017 1.92262 A32 1.93790 0.00000 0.00000 -0.00001 -0.00001 1.93790 A33 1.97020 -0.00002 -0.00001 -0.00025 -0.00025 1.96995 A34 1.87265 0.00000 0.00000 -0.00004 -0.00004 1.87261 A35 1.88333 0.00001 0.00000 0.00006 0.00006 1.88340 A36 1.87359 0.00001 0.00000 0.00008 0.00008 1.87367 A37 2.10242 0.00001 0.00001 -0.00003 -0.00003 2.10239 A38 2.13537 -0.00003 0.00000 -0.00014 -0.00014 2.13523 A39 2.04535 0.00003 0.00000 0.00018 0.00017 2.04552 A40 2.12319 -0.00003 0.00000 -0.00017 -0.00017 2.12302 A41 2.09168 0.00003 0.00000 0.00017 0.00017 2.09184 A42 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A43 2.09368 0.00000 0.00000 0.00003 0.00003 2.09371 A44 2.09382 0.00000 0.00000 0.00005 0.00005 2.09387 A45 2.09567 -0.00001 0.00000 -0.00008 -0.00008 2.09560 A46 2.08716 0.00001 0.00000 0.00010 0.00010 2.08726 A47 2.09761 -0.00001 0.00000 -0.00006 -0.00006 2.09755 A48 2.09842 0.00000 0.00000 -0.00004 -0.00004 2.09838 A49 2.09524 -0.00001 0.00000 -0.00008 -0.00008 2.09515 A50 2.09556 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09239 0.00000 0.00000 0.00008 0.00008 2.09246 A52 2.12175 -0.00001 0.00000 -0.00004 -0.00004 2.12170 A53 2.09063 -0.00003 0.00001 -0.00028 -0.00027 2.09036 A54 2.07081 0.00004 -0.00001 0.00032 0.00031 2.07112 A55 1.94438 0.00000 0.00000 0.00002 0.00002 1.94440 A56 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A57 1.94519 -0.00001 0.00000 -0.00007 -0.00007 1.94512 A58 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A59 1.88435 0.00000 0.00000 0.00005 0.00005 1.88440 A60 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 D1 3.13432 0.00019 0.00000 0.00023 0.00024 3.13456 D2 -0.00479 -0.00019 0.00000 -0.00059 -0.00059 -0.00538 D3 -0.00853 0.00020 0.00001 0.00067 0.00068 -0.00785 D4 3.13554 -0.00019 0.00000 -0.00015 -0.00015 3.13539 D5 2.11072 0.00000 0.00000 0.00075 0.00075 2.11147 D6 -2.09959 0.00000 0.00000 0.00077 0.00077 -2.09882 D7 0.00477 0.00000 0.00000 0.00072 0.00072 0.00549 D8 -1.02967 0.00000 -0.00001 0.00033 0.00033 -1.02934 D9 1.04321 0.00000 -0.00001 0.00035 0.00034 1.04356 D10 -3.13561 0.00000 0.00000 0.00030 0.00030 -3.13532 D11 -2.00713 -0.00072 0.00000 0.00000 0.00000 -2.00713 D12 2.27211 -0.00038 0.00001 0.00012 0.00013 2.27224 D13 0.02198 -0.00038 0.00001 0.00000 0.00001 0.02199 D14 1.13204 -0.00035 0.00001 0.00080 0.00081 1.13285 D15 -0.87190 -0.00001 0.00001 0.00092 0.00094 -0.87096 D16 -3.12203 0.00000 0.00002 0.00080 0.00082 -3.12121 D17 0.91540 -0.00004 0.00002 0.00067 0.00069 0.91609 D18 3.01258 -0.00004 0.00001 0.00069 0.00070 3.01328 D19 -1.16276 -0.00005 0.00001 0.00054 0.00056 -1.16220 D20 -1.08780 0.00010 0.00002 0.00029 0.00031 -1.08749 D21 1.00938 0.00010 0.00002 0.00030 0.00032 1.00970 D22 3.11722 0.00010 0.00002 0.00016 0.00018 3.11740 D23 -3.05087 -0.00005 0.00000 0.00063 0.00063 -3.05024 D24 -0.95369 -0.00005 0.00000 0.00064 0.00064 -0.95304 D25 1.15416 -0.00005 0.00000 0.00050 0.00050 1.15466 D26 1.12396 -0.00008 -0.00003 -0.00104 -0.00107 1.12289 D27 -1.04014 -0.00007 -0.00002 -0.00108 -0.00110 -1.04124 D28 -3.07491 -0.00008 -0.00003 -0.00103 -0.00106 -3.07597 D29 -3.10470 0.00013 -0.00003 -0.00083 -0.00085 -3.10555 D30 1.01439 0.00014 -0.00002 -0.00087 -0.00089 1.01350 D31 -1.02038 0.00013 -0.00003 -0.00082 -0.00085 -1.02123 D32 -1.11087 -0.00007 -0.00003 -0.00141 -0.00143 -1.11231 D33 3.00822 -0.00006 -0.00002 -0.00145 -0.00147 3.00675 D34 0.97344 -0.00007 -0.00003 -0.00140 -0.00143 0.97201 D35 3.11538 0.00000 0.00007 -0.00175 -0.00167 3.11371 D36 -1.07528 0.00000 0.00007 -0.00170 -0.00163 -1.07691 D37 1.01392 0.00001 0.00008 -0.00159 -0.00151 1.01241 D38 -0.99489 -0.00001 0.00006 -0.00190 -0.00183 -0.99673 D39 1.09763 -0.00001 0.00006 -0.00185 -0.00179 1.09584 D40 -3.09635 -0.00001 0.00007 -0.00174 -0.00167 -3.09802 D41 1.05668 0.00001 0.00007 -0.00166 -0.00159 1.05509 D42 -3.13398 0.00001 0.00006 -0.00161 -0.00155 -3.13553 D43 -1.04478 0.00001 0.00007 -0.00150 -0.00143 -1.04620 D44 -3.04045 0.00000 0.00007 -0.00261 -0.00255 -3.04300 D45 -0.96858 0.00000 0.00007 -0.00257 -0.00250 -0.97108 D46 1.13633 0.00000 0.00007 -0.00265 -0.00258 1.13375 D47 1.06730 0.00000 0.00007 -0.00281 -0.00274 1.06456 D48 3.13917 0.00000 0.00008 -0.00276 -0.00269 3.13648 D49 -1.03911 0.00000 0.00008 -0.00284 -0.00276 -1.04187 D50 -1.00812 -0.00001 0.00008 -0.00291 -0.00283 -1.01095 D51 1.06375 -0.00001 0.00009 -0.00287 -0.00278 1.06097 D52 -3.11452 -0.00001 0.00008 -0.00294 -0.00286 -3.11738 D53 1.09043 -0.00001 -0.00012 0.00519 0.00507 1.09550 D54 -2.06211 -0.00001 -0.00013 0.00587 0.00574 -2.05637 D55 -3.08235 0.00000 -0.00012 0.00542 0.00529 -3.07705 D56 0.04830 0.00001 -0.00013 0.00609 0.00596 0.05426 D57 -0.99368 0.00001 -0.00013 0.00556 0.00544 -0.98825 D58 2.13697 0.00001 -0.00013 0.00623 0.00610 2.14307 D59 3.13230 0.00000 -0.00001 0.00058 0.00057 3.13287 D60 -0.00700 0.00000 -0.00001 0.00065 0.00063 -0.00637 D61 0.00110 0.00000 0.00000 -0.00006 -0.00006 0.00104 D62 -3.13820 0.00000 -0.00001 0.00001 0.00000 -3.13819 D63 -3.13015 0.00000 0.00001 -0.00065 -0.00064 -3.13078 D64 0.00966 0.00000 0.00001 -0.00059 -0.00058 0.00908 D65 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D66 3.14065 0.00000 0.00000 0.00006 0.00006 3.14071 D67 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D68 3.14151 0.00000 0.00000 0.00002 0.00002 3.14154 D69 3.13712 0.00000 0.00001 -0.00007 -0.00006 3.13706 D70 -0.00234 0.00000 0.00001 -0.00004 -0.00004 -0.00238 D71 0.00134 0.00000 0.00000 0.00013 0.00012 0.00147 D72 -3.13970 0.00000 0.00000 0.00006 0.00006 -3.13965 D73 3.14080 0.00000 0.00000 0.00010 0.00010 3.14090 D74 -0.00024 0.00000 0.00000 0.00003 0.00003 -0.00021 D75 0.00056 0.00000 0.00000 -0.00018 -0.00018 0.00038 D76 -3.14112 0.00000 0.00000 -0.00008 -0.00008 -3.14119 D77 -3.14158 0.00000 0.00000 -0.00011 -0.00011 3.14150 D78 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D79 -0.00168 0.00000 0.00000 0.00012 0.00012 -0.00156 D80 -3.14151 0.00000 0.00000 0.00006 0.00006 -3.14144 D81 3.14000 0.00000 0.00000 0.00002 0.00002 3.14001 D82 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020085 0.001800 NO RMS Displacement 0.003884 0.001200 NO Predicted change in Energy=-2.562417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565178 0.538350 0.554986 2 6 0 0.586555 -0.085314 0.821870 3 6 0 1.567325 0.136109 1.954458 4 1 0 2.503567 0.499059 1.493011 5 6 0 1.901265 -1.221982 2.619888 6 1 0 2.224428 -1.956937 1.870525 7 1 0 2.703886 -1.124702 3.358326 8 1 0 1.023383 -1.641220 3.125745 9 14 0 1.157071 1.475441 3.270208 10 6 0 -0.401333 1.034887 4.253175 11 1 0 -0.613716 1.788656 5.020717 12 1 0 -1.276465 0.973331 3.597431 13 1 0 -0.304500 0.065912 4.756678 14 6 0 0.979378 3.190837 2.477983 15 1 0 0.845660 3.953648 3.254387 16 1 0 1.879188 3.457462 1.910552 17 1 0 0.129081 3.256453 1.791539 18 6 0 2.641194 1.558030 4.451310 19 6 0 3.910062 1.945319 3.977642 20 6 0 5.015026 2.024337 4.825702 21 6 0 4.877173 1.717896 6.181255 22 6 0 3.631574 1.332299 6.677134 23 6 0 2.531287 1.253866 5.819939 24 1 0 1.570869 0.951030 6.230292 25 1 0 3.515395 1.092332 7.731275 26 1 0 5.735375 1.780021 6.845624 27 1 0 5.982137 2.326358 4.431045 28 1 0 4.043420 2.193648 2.925756 29 6 0 -1.451332 0.226224 -0.618813 30 1 0 -2.456758 -0.074474 -0.293445 31 1 0 -1.582036 1.104297 -1.266244 32 1 0 -1.037273 -0.583801 -1.229047 33 1 0 -0.920751 1.332818 1.210040 34 1 0 0.888915 -0.879564 0.130469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336665 0.000000 3 C 2.582226 1.514494 0.000000 4 H 3.209147 2.113494 1.105086 0.000000 5 C 3.666869 2.500669 1.548781 2.143502 0.000000 6 H 3.967242 2.699126 2.195374 2.500470 1.098243 7 H 4.616410 3.463673 2.202785 2.481155 1.094968 8 H 3.725970 2.814161 2.196971 3.072061 1.096507 9 Si 3.349136 2.959021 1.921801 2.434092 2.872775 10 C 3.734970 3.742276 3.157138 4.042779 3.614283 11 H 4.637712 4.752129 4.109720 4.881109 4.599245 12 H 3.154618 3.506467 3.389314 4.352259 3.984088 13 H 4.236198 4.037271 3.370623 4.327168 3.330156 14 C 3.622051 3.691908 3.154540 3.246381 4.510319 15 H 4.576187 4.722022 4.096856 4.217261 5.320154 16 H 4.041496 3.925225 3.336251 3.052268 4.732952 17 H 3.065802 3.509551 3.439715 3.651099 4.887042 18 C 5.148001 4.482740 3.067463 3.145138 3.410289 19 C 5.807057 5.012790 3.585378 3.200514 3.988804 20 C 7.182328 6.331876 4.867863 4.443054 5.009961 21 C 7.916149 7.098167 5.596692 5.394368 5.493837 22 C 7.464836 6.750250 5.291093 5.370458 5.097015 23 C 6.149780 5.527755 4.137699 4.392359 4.094762 24 H 6.078001 5.594096 4.352800 4.849333 4.226838 25 H 8.273880 7.596369 6.170977 6.347575 5.838471 26 H 8.989485 8.140973 6.633144 6.382470 6.447424 27 H 7.815890 6.924927 5.515545 4.906274 5.703028 28 H 5.440564 4.644343 3.362728 2.701026 4.043379 29 C 1.503494 2.515076 3.967636 4.491710 4.881228 30 H 2.161820 3.241265 4.614180 5.303319 5.366251 31 H 2.161290 3.237002 4.607471 4.967087 5.713754 32 H 2.159831 2.662999 4.175752 4.595620 4.884319 33 H 1.089361 2.105646 2.859510 3.535701 4.059365 34 H 2.074869 1.095577 2.195169 2.522741 2.709116 6 7 8 9 10 6 H 0.000000 7 H 1.770888 0.000000 8 H 1.765719 1.773408 0.000000 9 Si 3.857407 3.026739 3.122871 0.000000 10 C 4.639251 3.886768 3.234573 1.894449 0.000000 11 H 5.657583 4.717805 4.246771 2.509596 1.096538 12 H 4.881079 4.505787 3.513925 2.506250 1.095283 13 H 4.337888 3.524675 2.708785 2.516457 1.096268 14 C 5.330922 4.729990 4.875480 1.897834 3.115411 15 H 6.225038 5.408646 5.599168 2.497746 3.327422 16 H 5.425542 4.875695 5.310899 2.509685 4.069094 17 H 5.619267 5.317797 5.154327 2.532830 3.358027 18 C 4.380541 2.897516 3.822256 1.898538 3.093527 19 C 4.744355 3.356105 4.682083 2.881009 4.415080 20 C 5.689556 4.172650 5.679733 4.195791 5.535679 21 C 6.254905 4.557682 5.955795 4.729920 5.660974 22 C 5.991879 4.232250 5.315716 4.213170 4.714697 23 C 5.099146 3.427377 4.232491 2.904943 3.332111 24 H 5.281191 3.720293 4.081386 3.034523 2.793851 25 H 6.731495 4.969554 5.907058 5.060591 5.238438 26 H 7.144453 5.457893 6.909795 5.816979 6.703373 27 H 6.246859 4.879290 6.483419 5.035163 6.515230 28 H 4.652913 3.604569 4.885369 2.994241 4.781276 29 C 4.947142 5.908339 4.861407 4.846523 5.049029 30 H 5.489986 6.408640 5.124153 5.306752 5.111478 31 H 5.805140 6.687617 5.797900 5.312236 5.644720 32 H 4.704418 5.944143 4.932408 5.412847 5.751463 33 H 4.599009 4.877759 4.036643 2.929501 3.101488 34 H 2.443793 3.711237 3.093523 3.933944 4.725100 11 12 13 14 15 11 H 0.000000 12 H 1.769105 0.000000 13 H 1.770079 1.764080 0.000000 14 C 3.312032 3.355491 4.075039 0.000000 15 H 3.152283 3.674695 4.323683 1.096616 0.000000 16 H 4.321181 4.355985 4.936753 1.096688 1.766429 17 H 3.624054 3.232561 4.377167 1.094768 1.771861 18 C 3.312379 4.052041 3.316139 3.053147 3.224213 19 C 4.645118 5.290500 4.679914 3.519830 3.734575 20 C 5.637048 6.495854 5.668998 4.812375 4.855397 21 C 5.612640 6.715489 5.622117 5.574637 5.460608 22 C 4.579789 5.805366 4.559009 5.302940 5.133029 23 C 3.288739 4.417829 3.253221 4.162805 4.088058 24 H 2.633838 3.878113 2.544008 4.409809 4.289248 25 H 4.988141 6.329672 4.949076 6.199369 5.946186 26 H 6.606158 7.769647 6.616793 6.609554 6.444451 27 H 6.643954 7.430538 6.688606 5.439612 5.515070 28 H 5.122675 5.499227 5.175321 3.253189 3.664870 29 C 5.911606 4.285494 5.498802 4.928227 5.845643 30 H 5.925232 4.198798 5.491418 5.490911 6.302289 31 H 6.397802 4.875025 6.243872 4.993368 5.869295 32 H 6.698320 5.077082 6.065310 5.661876 6.650945 33 H 3.850106 2.440369 3.816210 2.944554 3.764082 34 H 5.769907 4.487975 4.870316 4.699698 5.755057 16 17 18 19 20 16 H 0.000000 17 H 1.765628 0.000000 18 C 3.262505 4.033576 0.000000 19 C 3.268622 4.560037 1.408680 0.000000 20 C 4.515022 5.881897 2.447996 1.395132 0.000000 21 C 5.500264 6.646890 2.831584 2.417216 1.396579 22 C 5.505223 6.311804 2.446651 2.782194 2.412603 23 C 4.534796 5.099898 1.406322 2.402746 2.784078 24 H 5.003739 5.205406 2.163058 3.396302 3.871314 25 H 6.492443 7.171541 3.426262 3.869510 3.399982 26 H 6.483743 7.691174 3.918670 3.403588 2.158398 27 H 4.946360 6.487707 3.428212 2.155054 1.087325 28 H 2.704028 4.211657 2.167386 1.088998 2.140672 29 C 5.284973 4.182079 6.650460 7.268234 8.642322 30 H 6.011040 4.704126 7.153104 7.928313 9.297216 31 H 5.254473 4.112145 7.122638 7.639948 9.026600 32 H 5.890214 5.023134 7.098240 7.614603 8.949452 33 H 3.583920 2.267302 4.821203 5.601030 6.984601 34 H 4.791568 4.521409 5.261370 5.648720 6.892216 21 22 23 24 25 21 C 0.000000 22 C 1.395027 0.000000 23 C 2.418482 1.396985 0.000000 24 H 3.394427 2.142788 1.087429 0.000000 25 H 2.155999 1.087334 2.155867 2.460507 0.000000 26 H 1.087086 2.157504 3.405151 4.290568 2.487088 27 H 2.157407 3.399737 3.871386 4.958639 4.301064 28 H 3.394076 3.870966 3.397946 4.310170 4.958298 29 C 9.408293 8.960478 7.640342 7.521255 9.754100 30 H 9.945898 9.361398 8.001159 7.735152 10.070957 31 H 9.877405 9.504261 8.194864 8.134024 10.341145 32 H 9.756590 9.379619 8.111710 8.049835 10.189385 33 H 7.647038 7.114266 5.759685 5.617549 7.890736 34 H 7.698377 7.434604 6.294361 6.404996 8.280037 26 27 28 29 30 26 H 0.000000 27 H 2.487884 0.000000 28 H 4.289425 2.458074 0.000000 29 C 10.477636 9.228656 6.828399 0.000000 30 H 11.023453 9.964926 7.599997 1.098711 0.000000 31 H 10.945479 9.548259 7.099670 1.098755 1.760959 32 H 10.800774 9.475114 7.126714 1.095432 1.774740 33 H 8.732915 7.681918 5.322378 2.202446 2.569097 34 H 8.697982 7.396878 5.216241 2.694614 3.467189 31 32 33 34 31 H 0.000000 32 H 1.774212 0.000000 33 H 2.573228 3.104215 0.000000 34 H 3.462963 2.376122 3.055323 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2808584 0.3045664 0.2977549 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1704810848 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000045 0.000143 -0.000268 Rot= 1.000000 -0.000026 -0.000005 -0.000018 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937975194 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465820 -0.000632993 0.000524077 2 6 0.000785199 0.000820498 -0.000831461 3 6 -0.000611918 0.000690575 0.000403479 4 1 0.000290932 -0.000857766 -0.000088769 5 6 -0.000008368 -0.000008659 -0.000005015 6 1 0.000002377 0.000000205 -0.000005204 7 1 0.000002822 -0.000000387 -0.000004476 8 1 -0.000000179 -0.000000928 -0.000004080 9 14 0.000009239 0.000002169 -0.000006459 10 6 0.000004371 0.000001043 0.000004789 11 1 -0.000004254 -0.000005386 0.000000554 12 1 -0.000005264 -0.000003214 -0.000000723 13 1 -0.000001234 -0.000001785 -0.000002280 14 6 -0.000007293 -0.000004849 0.000010967 15 1 -0.000001957 0.000001829 0.000003088 16 1 -0.000001019 0.000002908 -0.000001002 17 1 0.000004478 0.000003152 0.000001088 18 6 -0.000000919 0.000000759 -0.000011716 19 6 -0.000009574 -0.000001862 0.000000495 20 6 0.000008264 -0.000001639 0.000009217 21 6 0.000005609 -0.000002766 0.000003664 22 6 -0.000004150 -0.000002518 -0.000000207 23 6 0.000001380 -0.000002976 0.000002113 24 1 -0.000000658 -0.000004150 0.000003880 25 1 -0.000001201 -0.000006152 0.000000244 26 1 -0.000000177 -0.000003450 0.000002307 27 1 -0.000000458 0.000000839 0.000003020 28 1 -0.000000261 0.000000663 0.000007839 29 6 -0.000003056 0.000003466 -0.000000225 30 1 0.000001644 0.000002762 -0.000002519 31 1 0.000001774 0.000004706 0.000000180 32 1 0.000001499 0.000004620 -0.000004079 33 1 -0.000001816 -0.000000258 -0.000006422 34 1 0.000009989 0.000001543 -0.000006365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857766 RMS 0.000215059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717143 RMS 0.000086730 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 50 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.15D-07 DEPred=-2.56D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.74D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00034 0.00084 0.00128 0.00253 0.00296 Eigenvalues --- 0.00511 0.01113 0.01208 0.02013 0.02040 Eigenvalues --- 0.02094 0.02133 0.02166 0.02418 0.02506 Eigenvalues --- 0.02594 0.02652 0.02714 0.02785 0.02948 Eigenvalues --- 0.03289 0.03562 0.03778 0.04309 0.04630 Eigenvalues --- 0.04954 0.05173 0.05271 0.05399 0.05468 Eigenvalues --- 0.07011 0.07123 0.08275 0.08903 0.11519 Eigenvalues --- 0.11814 0.12240 0.12346 0.12682 0.13086 Eigenvalues --- 0.13262 0.13978 0.14155 0.14437 0.14622 Eigenvalues --- 0.14976 0.15085 0.15442 0.15746 0.15913 Eigenvalues --- 0.16034 0.16058 0.16154 0.16638 0.16867 Eigenvalues --- 0.17160 0.18173 0.18890 0.19194 0.19727 Eigenvalues --- 0.19818 0.21897 0.22122 0.23168 0.23907 Eigenvalues --- 0.27612 0.31620 0.32160 0.33422 0.33570 Eigenvalues --- 0.33737 0.33759 0.33902 0.33948 0.33977 Eigenvalues --- 0.34062 0.34141 0.34217 0.34363 0.34436 Eigenvalues --- 0.34667 0.35083 0.35134 0.35142 0.35151 Eigenvalues --- 0.35226 0.35579 0.35858 0.37230 0.41475 Eigenvalues --- 0.42096 0.45597 0.46285 0.48774 0.60148 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.86263665D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86230 0.14119 -0.00349 Iteration 1 RMS(Cart)= 0.00060737 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52593 0.00000 0.00000 0.00000 0.00000 2.52593 R2 2.84119 0.00000 0.00000 0.00001 0.00001 2.84120 R3 2.05859 0.00000 -0.00001 0.00000 -0.00001 2.05859 R4 2.86198 0.00000 0.00001 -0.00001 0.00000 2.86198 R5 2.07034 0.00001 0.00001 0.00001 0.00002 2.07036 R6 2.08831 0.00000 0.00001 -0.00001 0.00000 2.08831 R7 2.92677 0.00001 0.00001 -0.00001 0.00000 2.92677 R8 3.63168 0.00001 0.00001 -0.00001 0.00000 3.63168 R9 2.07538 0.00000 0.00000 0.00001 0.00001 2.07539 R10 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 R11 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R12 3.57999 0.00001 0.00001 0.00001 0.00003 3.58002 R13 3.58639 0.00000 0.00001 -0.00002 -0.00001 3.58638 R14 3.58772 0.00001 0.00002 0.00001 0.00002 3.58774 R15 2.07216 0.00000 0.00000 0.00000 0.00000 2.07215 R16 2.06979 0.00000 0.00001 0.00001 0.00001 2.06980 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07230 0.00000 0.00000 0.00000 0.00000 2.07231 R19 2.07244 0.00000 0.00000 0.00001 0.00001 2.07245 R20 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 R21 2.66202 0.00000 -0.00001 0.00000 -0.00001 2.66201 R22 2.65756 0.00001 0.00001 0.00001 0.00002 2.65758 R23 2.63642 0.00001 0.00000 0.00003 0.00003 2.63645 R24 2.05791 -0.00001 -0.00002 0.00000 -0.00001 2.05789 R25 2.63915 0.00000 0.00000 -0.00001 -0.00001 2.63914 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63622 0.00000 0.00000 0.00001 0.00001 2.63623 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63992 0.00000 0.00000 0.00000 0.00000 2.63991 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R32 2.07626 0.00000 0.00000 -0.00001 0.00000 2.07626 R33 2.07635 0.00000 0.00000 0.00000 0.00000 2.07634 R34 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A1 2.17350 0.00000 0.00000 0.00000 0.00000 2.17350 A2 2.09608 0.00001 0.00001 0.00002 0.00004 2.09612 A3 2.01360 -0.00001 -0.00001 -0.00003 -0.00004 2.01357 A4 2.26411 0.00002 0.00007 0.00005 0.00012 2.26424 A5 2.03762 -0.00001 -0.00001 0.00000 -0.00002 2.03760 A6 1.98145 -0.00002 -0.00005 -0.00005 -0.00011 1.98135 A7 1.85917 0.00000 -0.00005 -0.00002 -0.00007 1.85910 A8 1.91000 -0.00010 -0.00006 -0.00002 -0.00008 1.90991 A9 2.06649 0.00009 0.00004 -0.00001 0.00003 2.06653 A10 1.85953 -0.00025 0.00006 0.00004 0.00010 1.85963 A11 1.81095 0.00023 0.00001 -0.00009 -0.00008 1.81087 A12 1.94226 0.00002 0.00001 0.00009 0.00010 1.94236 A13 1.93596 0.00000 -0.00001 0.00000 -0.00001 1.93595 A14 1.94969 0.00000 0.00002 -0.00001 0.00001 1.94970 A15 1.93998 0.00000 -0.00003 0.00002 -0.00001 1.93997 A16 1.87960 0.00000 -0.00001 0.00000 -0.00001 1.87959 A17 1.86973 0.00000 0.00000 0.00000 0.00000 1.86973 A18 1.88568 0.00000 0.00002 0.00000 0.00002 1.88570 A19 1.94849 0.00000 -0.00004 0.00007 0.00002 1.94852 A20 1.94348 0.00000 0.00004 -0.00014 -0.00010 1.94338 A21 1.86436 0.00000 0.00003 0.00004 0.00007 1.86443 A22 1.92812 0.00000 -0.00001 -0.00002 -0.00002 1.92810 A23 1.90750 0.00000 0.00000 -0.00003 -0.00003 1.90747 A24 1.86875 0.00000 -0.00002 0.00008 0.00006 1.86881 A25 1.94192 0.00000 0.00003 0.00002 0.00005 1.94197 A26 1.93874 0.00000 -0.00001 0.00002 0.00001 1.93875 A27 1.95109 0.00000 -0.00003 0.00003 0.00000 1.95110 A28 1.87858 0.00000 -0.00002 -0.00002 -0.00004 1.87854 A29 1.87886 0.00000 0.00001 -0.00003 -0.00001 1.87884 A30 1.87117 0.00000 0.00001 -0.00002 -0.00002 1.87115 A31 1.92262 0.00000 -0.00002 0.00007 0.00005 1.92267 A32 1.93790 0.00000 0.00000 0.00000 0.00000 1.93790 A33 1.96995 0.00000 0.00003 -0.00005 -0.00002 1.96993 A34 1.87261 0.00000 0.00001 0.00000 0.00000 1.87261 A35 1.88340 0.00000 -0.00001 0.00000 -0.00001 1.88339 A36 1.87367 0.00000 -0.00001 -0.00002 -0.00003 1.87363 A37 2.10239 0.00001 0.00001 0.00007 0.00007 2.10246 A38 2.13523 0.00000 0.00002 -0.00006 -0.00004 2.13519 A39 2.04552 -0.00001 -0.00002 -0.00001 -0.00003 2.04549 A40 2.12302 0.00001 0.00002 0.00000 0.00002 2.12304 A41 2.09184 0.00000 -0.00002 0.00002 0.00000 2.09184 A42 2.06832 0.00000 0.00000 -0.00002 -0.00002 2.06830 A43 2.09371 0.00000 0.00000 0.00001 0.00000 2.09371 A44 2.09387 0.00000 -0.00001 0.00000 -0.00001 2.09386 A45 2.09560 0.00000 0.00001 0.00000 0.00001 2.09560 A46 2.08726 -0.00001 -0.00001 -0.00001 -0.00002 2.08723 A47 2.09755 0.00000 0.00001 0.00000 0.00001 2.09756 A48 2.09838 0.00000 0.00001 0.00000 0.00001 2.09839 A49 2.09515 0.00000 0.00001 0.00001 0.00002 2.09517 A50 2.09557 0.00000 0.00000 -0.00001 -0.00001 2.09556 A51 2.09246 0.00000 -0.00001 0.00000 -0.00001 2.09245 A52 2.12170 0.00000 0.00001 0.00001 0.00001 2.12172 A53 2.09036 0.00000 0.00004 -0.00002 0.00002 2.09038 A54 2.07112 -0.00001 -0.00005 0.00001 -0.00003 2.07109 A55 1.94440 0.00000 0.00000 0.00000 0.00000 1.94440 A56 1.94361 0.00000 0.00000 -0.00003 -0.00003 1.94358 A57 1.94512 0.00000 0.00001 0.00000 0.00001 1.94513 A58 1.85913 0.00000 0.00000 0.00001 0.00001 1.85914 A59 1.88440 0.00000 -0.00001 0.00001 0.00000 1.88440 A60 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 D1 3.13456 0.00019 -0.00003 0.00001 -0.00002 3.13453 D2 -0.00538 -0.00018 0.00008 0.00003 0.00011 -0.00527 D3 -0.00785 0.00019 -0.00009 0.00007 -0.00002 -0.00787 D4 3.13539 -0.00018 0.00002 0.00009 0.00012 3.13551 D5 2.11147 0.00000 -0.00010 -0.00002 -0.00012 2.11135 D6 -2.09882 0.00000 -0.00011 -0.00002 -0.00012 -2.09894 D7 0.00549 0.00000 -0.00010 -0.00003 -0.00013 0.00536 D8 -1.02934 0.00000 -0.00005 -0.00008 -0.00012 -1.02946 D9 1.04356 0.00000 -0.00005 -0.00008 -0.00013 1.04343 D10 -3.13532 0.00000 -0.00004 -0.00009 -0.00014 -3.13545 D11 -2.00713 -0.00072 0.00000 0.00000 0.00000 -2.00713 D12 2.27224 -0.00037 -0.00002 -0.00003 -0.00004 2.27220 D13 0.02199 -0.00037 0.00000 -0.00014 -0.00014 0.02185 D14 1.13285 -0.00036 -0.00011 -0.00002 -0.00013 1.13272 D15 -0.87096 -0.00001 -0.00012 -0.00005 -0.00018 -0.87114 D16 -3.12121 -0.00001 -0.00011 -0.00016 -0.00027 -3.12148 D17 0.91609 -0.00008 -0.00009 -0.00013 -0.00022 0.91587 D18 3.01328 -0.00008 -0.00009 -0.00015 -0.00024 3.01305 D19 -1.16220 -0.00008 -0.00007 -0.00014 -0.00021 -1.16241 D20 -1.08749 0.00011 -0.00004 -0.00012 -0.00015 -1.08765 D21 1.00970 0.00011 -0.00004 -0.00013 -0.00017 1.00953 D22 3.11740 0.00011 -0.00002 -0.00012 -0.00014 3.11726 D23 -3.05024 -0.00003 -0.00009 -0.00008 -0.00017 -3.05040 D24 -0.95304 -0.00003 -0.00009 -0.00009 -0.00018 -0.95323 D25 1.15466 -0.00003 -0.00007 -0.00009 -0.00015 1.15450 D26 1.12289 -0.00009 0.00014 -0.00020 -0.00006 1.12283 D27 -1.04124 -0.00009 0.00014 -0.00012 0.00002 -1.04122 D28 -3.07597 -0.00009 0.00013 -0.00017 -0.00004 -3.07601 D29 -3.10555 0.00013 0.00011 -0.00030 -0.00020 -3.10575 D30 1.01350 0.00013 0.00012 -0.00023 -0.00011 1.01339 D31 -1.02123 0.00012 0.00010 -0.00028 -0.00017 -1.02140 D32 -1.11231 -0.00004 0.00019 -0.00026 -0.00007 -1.11238 D33 3.00675 -0.00003 0.00020 -0.00018 0.00001 3.00676 D34 0.97201 -0.00004 0.00019 -0.00023 -0.00005 0.97197 D35 3.11371 0.00000 0.00026 0.00008 0.00034 3.11404 D36 -1.07691 0.00000 0.00025 0.00008 0.00033 -1.07658 D37 1.01241 0.00000 0.00024 0.00008 0.00032 1.01273 D38 -0.99673 0.00000 0.00028 -0.00006 0.00021 -0.99651 D39 1.09584 0.00000 0.00027 -0.00006 0.00021 1.09605 D40 -3.09802 0.00000 0.00026 -0.00006 0.00020 -3.09782 D41 1.05509 0.00000 0.00024 0.00001 0.00025 1.05535 D42 -3.13553 0.00000 0.00024 0.00001 0.00025 -3.13528 D43 -1.04620 0.00000 0.00022 0.00002 0.00024 -1.04597 D44 -3.04300 0.00000 0.00038 -0.00045 -0.00008 -3.04308 D45 -0.97108 0.00000 0.00037 -0.00041 -0.00004 -0.97112 D46 1.13375 0.00000 0.00038 -0.00047 -0.00009 1.13366 D47 1.06456 0.00000 0.00040 -0.00043 -0.00002 1.06454 D48 3.13648 0.00000 0.00040 -0.00038 0.00002 3.13650 D49 -1.04187 0.00000 0.00041 -0.00045 -0.00004 -1.04191 D50 -1.01095 0.00000 0.00042 -0.00043 -0.00001 -1.01096 D51 1.06097 0.00000 0.00042 -0.00039 0.00003 1.06100 D52 -3.11738 0.00000 0.00043 -0.00045 -0.00003 -3.11741 D53 1.09550 0.00000 -0.00075 -0.00011 -0.00086 1.09465 D54 -2.05637 0.00000 -0.00084 -0.00009 -0.00093 -2.05730 D55 -3.07705 0.00000 -0.00078 -0.00003 -0.00080 -3.07785 D56 0.05426 0.00000 -0.00087 -0.00001 -0.00087 0.05339 D57 -0.98825 0.00000 -0.00080 -0.00002 -0.00081 -0.98906 D58 2.14307 0.00000 -0.00089 0.00001 -0.00089 2.14218 D59 3.13287 0.00000 -0.00008 0.00003 -0.00005 3.13282 D60 -0.00637 0.00000 -0.00009 0.00005 -0.00004 -0.00641 D61 0.00104 0.00000 0.00001 0.00001 0.00002 0.00106 D62 -3.13819 0.00000 0.00000 0.00003 0.00003 -3.13817 D63 -3.13078 0.00000 0.00009 -0.00003 0.00006 -3.13072 D64 0.00908 0.00000 0.00008 -0.00003 0.00005 0.00913 D65 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D66 3.14071 0.00000 -0.00001 -0.00001 -0.00002 3.14069 D67 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D68 3.14154 0.00000 0.00000 0.00002 0.00001 3.14155 D69 3.13706 0.00000 0.00001 -0.00003 -0.00001 3.13704 D70 -0.00238 0.00000 0.00001 -0.00001 0.00000 -0.00238 D71 0.00147 0.00000 -0.00002 0.00000 -0.00002 0.00145 D72 -3.13965 0.00000 -0.00001 0.00000 -0.00001 -3.13966 D73 3.14090 0.00000 -0.00001 -0.00002 -0.00004 3.14087 D74 -0.00021 0.00000 0.00000 -0.00002 -0.00002 -0.00023 D75 0.00038 0.00000 0.00003 0.00000 0.00003 0.00041 D76 -3.14119 0.00000 0.00001 0.00000 0.00001 -3.14119 D77 3.14150 0.00000 0.00002 0.00000 0.00002 3.14151 D78 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D79 -0.00156 0.00000 -0.00002 0.00000 -0.00002 -0.00158 D80 -3.14144 0.00000 -0.00001 0.00001 0.00000 -3.14145 D81 3.14001 0.00000 0.00000 0.00001 0.00001 3.14002 D82 0.00013 0.00000 0.00001 0.00001 0.00002 0.00015 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002883 0.001800 NO RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-1.142983D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565382 0.538322 0.554998 2 6 0 0.586524 -0.085069 0.821767 3 6 0 1.567355 0.136305 1.954312 4 1 0 2.503446 0.499547 1.492787 5 6 0 1.901510 -1.221917 2.619369 6 1 0 2.224490 -1.956705 1.869758 7 1 0 2.704340 -1.124779 3.357600 8 1 0 1.023769 -1.641280 3.125363 9 14 0 1.157107 1.475406 3.270301 10 6 0 -0.401236 1.034658 4.253307 11 1 0 -0.613829 1.788454 5.020763 12 1 0 -1.276357 0.972842 3.597562 13 1 0 -0.304223 0.065760 4.756923 14 6 0 0.979188 3.190823 2.478183 15 1 0 0.845393 3.953614 3.254597 16 1 0 1.878939 3.457580 1.910711 17 1 0 0.128872 3.256352 1.791755 18 6 0 2.641253 1.557994 4.451395 19 6 0 3.910331 1.944465 3.977639 20 6 0 5.015273 2.023508 4.825753 21 6 0 4.877185 1.717914 6.181466 22 6 0 3.631360 1.333159 6.677450 23 6 0 2.531115 1.254687 5.820207 24 1 0 1.570544 0.952512 6.230690 25 1 0 3.514979 1.093858 7.731719 26 1 0 5.735355 1.780051 6.845877 27 1 0 5.982538 2.324903 4.430993 28 1 0 4.043899 2.192144 2.925633 29 6 0 -1.451453 0.226162 -0.618860 30 1 0 -2.456756 -0.074993 -0.293543 31 1 0 -1.582486 1.104364 -1.266046 32 1 0 -1.037111 -0.583547 -1.229325 33 1 0 -0.921207 1.332575 1.210168 34 1 0 0.889147 -0.879041 0.130142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336664 0.000000 3 C 2.582298 1.514495 0.000000 4 H 3.209152 2.113441 1.105086 0.000000 5 C 3.666827 2.500596 1.548782 2.143584 0.000000 6 H 3.967007 2.698933 2.195374 2.500620 1.098247 7 H 4.616445 3.463609 2.202790 2.481193 1.094969 8 H 3.725969 2.814166 2.196965 3.072115 1.096505 9 Si 3.349323 2.959049 1.921802 2.434026 2.872873 10 C 3.735074 3.742315 3.157177 4.042769 3.614487 11 H 4.637697 4.752105 4.109779 4.881116 4.599560 12 H 3.154598 3.506357 3.389213 4.352125 3.984052 13 H 4.236472 4.037528 3.370818 4.327327 3.330542 14 C 3.622168 3.691798 3.154435 3.246125 4.510308 15 H 4.576280 4.721932 4.096806 4.217071 5.320246 16 H 4.041624 3.925111 3.336143 3.051987 4.732905 17 H 3.065819 3.509333 3.439528 3.650747 4.886929 18 C 5.148218 4.482830 3.067553 3.145260 3.410490 19 C 5.807212 5.012607 3.585084 3.200250 3.988262 20 C 7.182537 6.331810 4.867735 4.443016 5.009634 21 C 7.916446 7.098373 5.596900 5.394698 5.494159 22 C 7.465174 6.750660 5.291560 5.371017 5.097922 23 C 6.150114 5.528181 4.138207 4.392900 4.095771 24 H 6.078422 5.594759 4.353575 4.850073 4.228395 25 H 8.274255 7.596918 6.171595 6.348281 5.839711 26 H 8.989791 8.141194 6.633365 6.382829 6.447756 27 H 7.816039 6.924699 5.515230 4.906023 5.702342 28 H 5.440635 4.643855 3.362025 2.700172 4.042207 29 C 1.503499 2.515078 3.967681 4.491660 4.881128 30 H 2.161822 3.241231 4.614214 5.303270 5.366095 31 H 2.161274 3.237024 4.607531 4.967072 5.713691 32 H 2.159845 2.663015 4.175761 4.595490 4.884205 33 H 1.089356 2.105665 2.859677 3.535824 4.059434 34 H 2.074868 1.095589 2.195105 2.522551 2.709001 6 7 8 9 10 6 H 0.000000 7 H 1.770884 0.000000 8 H 1.765720 1.773422 0.000000 9 Si 3.857488 3.026964 3.122902 0.000000 10 C 4.639396 3.887165 3.234740 1.894463 0.000000 11 H 5.657836 4.718398 4.247040 2.509647 1.096537 12 H 4.880931 4.505945 3.513857 2.506276 1.095290 13 H 4.338258 3.525186 2.709159 2.516472 1.096268 14 C 5.330854 4.730110 4.875454 1.897831 3.115394 15 H 6.225075 5.408915 5.599229 2.497785 3.327433 16 H 5.425455 4.875734 5.310844 2.509689 4.069091 17 H 5.619045 5.317820 5.154236 2.532812 3.358002 18 C 4.380827 2.897867 3.822299 1.898550 3.093519 19 C 4.743875 3.355461 4.681472 2.881073 4.415127 20 C 5.689330 4.172241 5.679270 4.195866 5.535710 21 C 6.255433 4.558111 5.955902 4.729975 5.660951 22 C 5.993028 4.233465 5.316403 4.213172 4.714594 23 C 5.100305 3.428746 4.233309 2.904933 3.332007 24 H 5.282889 3.722268 4.082864 3.034510 2.793691 25 H 6.733044 4.971157 5.908098 5.060572 5.238282 26 H 7.145018 5.458312 6.909904 5.817036 6.703341 27 H 6.246201 4.878428 6.482644 5.035240 6.515280 28 H 4.651674 3.603191 4.884282 2.994341 4.781393 29 C 4.946785 5.908290 4.861406 4.846728 5.049221 30 H 5.489516 6.408573 5.124084 5.307046 5.111784 31 H 5.804867 6.687605 5.797896 5.312391 5.644773 32 H 4.704033 5.944012 4.932478 5.412996 5.751711 33 H 4.598895 4.877975 4.036672 2.929836 3.101583 34 H 2.443515 3.711037 3.093619 3.933932 4.725231 11 12 13 14 15 11 H 0.000000 12 H 1.769087 0.000000 13 H 1.770068 1.764075 0.000000 14 C 3.311956 3.355583 4.075024 0.000000 15 H 3.152235 3.674840 4.323657 1.096617 0.000000 16 H 4.321145 4.356062 4.936756 1.096693 1.766436 17 H 3.623923 3.232650 4.377176 1.094767 1.771858 18 C 3.312529 4.052049 3.316013 3.053221 3.224351 19 C 4.645478 5.290581 4.679667 3.520422 3.735414 20 C 5.637381 6.495919 5.668735 4.812867 4.856103 21 C 5.612792 6.715488 5.621915 5.574777 5.460793 22 C 4.579686 5.805275 4.558896 5.302713 5.132671 23 C 3.288569 4.417741 3.253193 4.162478 4.087569 24 H 2.633289 3.877967 2.544223 4.409201 4.288309 25 H 4.987865 6.329519 4.949010 6.198963 5.945546 26 H 6.606303 7.769636 6.616572 6.609701 6.444641 27 H 6.644371 7.430629 6.688298 5.440294 5.516056 28 H 5.123179 5.499392 5.175065 3.254232 3.666257 29 C 5.911660 4.285604 5.499174 4.928378 5.845774 30 H 5.925425 4.199047 5.491851 5.491242 6.302631 31 H 6.397675 4.875007 6.244103 4.993470 5.869330 32 H 6.698445 5.077246 6.065797 5.661886 6.650956 33 H 3.850057 2.440325 3.816407 2.944902 3.764360 34 H 5.769977 4.487970 4.870717 4.699488 5.754883 16 17 18 19 20 16 H 0.000000 17 H 1.765609 0.000000 18 C 3.262611 4.033629 0.000000 19 C 3.269291 4.560544 1.408675 0.000000 20 C 4.515598 5.882343 2.448023 1.395150 0.000000 21 C 5.500479 6.647016 2.831627 2.417227 1.396573 22 C 5.505083 6.311584 2.446667 2.782175 2.412588 23 C 4.534560 5.099594 1.406333 2.402726 2.784074 24 H 5.003269 5.204829 2.163081 3.396295 3.871310 25 H 6.492145 7.171141 3.426273 3.869490 3.399966 26 H 6.483974 7.691311 3.918714 3.403606 2.158400 27 H 4.947152 6.488342 3.428229 2.155065 1.087325 28 H 2.705264 4.212559 2.167375 1.088991 2.140668 29 C 5.285101 4.182171 6.650677 7.268362 8.642500 30 H 6.011327 4.704445 7.153376 7.928493 9.297426 31 H 5.254604 4.112171 7.122843 7.640225 9.026919 32 H 5.890151 5.023074 7.098390 7.614493 8.949417 33 H 3.584301 2.267560 4.821565 5.601523 6.985101 34 H 4.791282 4.521111 5.261391 5.648271 6.891913 21 22 23 24 25 21 C 0.000000 22 C 1.395033 0.000000 23 C 2.418498 1.396983 0.000000 24 H 3.394427 2.142766 1.087429 0.000000 25 H 2.156000 1.087333 2.155860 2.460466 0.000000 26 H 1.087088 2.157516 3.405167 4.290563 2.487096 27 H 2.157405 3.399730 3.871383 4.958635 4.301060 28 H 3.394070 3.870939 3.397926 4.310172 4.958271 29 C 9.408582 8.960835 7.640700 7.521728 9.754512 30 H 9.946203 9.361773 8.001553 7.735667 10.071379 31 H 9.877714 9.504507 8.195078 8.134231 10.341375 32 H 9.756816 9.380057 8.112167 8.050539 10.189972 33 H 7.647459 7.114564 5.759953 5.617732 7.890967 34 H 7.698515 7.435105 6.294894 6.405901 8.280778 26 27 28 29 30 26 H 0.000000 27 H 2.487897 0.000000 28 H 4.289424 2.458059 0.000000 29 C 10.477933 9.228757 6.828427 0.000000 30 H 11.023756 9.965061 7.600101 1.098709 0.000000 31 H 10.945805 9.548590 7.099975 1.098754 1.760964 32 H 10.801009 9.474902 7.126346 1.095433 1.774742 33 H 8.733342 7.682456 5.322965 2.202421 2.569107 34 H 8.698137 7.396297 5.215304 2.694603 3.467142 31 32 33 34 31 H 0.000000 32 H 1.774212 0.000000 33 H 2.573132 3.104205 0.000000 34 H 3.462977 2.376119 3.055337 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2808953 0.3045610 0.2977252 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1585085939 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000011 0.000000 0.000060 Rot= 1.000000 0.000006 0.000003 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937975206 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466743 -0.000633948 0.000525679 2 6 0.000793014 0.000819638 -0.000848659 3 6 -0.000620433 0.000694106 0.000404597 4 1 0.000296206 -0.000867568 -0.000086557 5 6 0.000001758 -0.000002739 -0.000004982 6 1 0.000001899 0.000002203 -0.000003220 7 1 0.000000661 0.000000043 -0.000001979 8 1 0.000000521 -0.000000307 -0.000003558 9 14 0.000000440 0.000000666 -0.000002948 10 6 0.000000020 -0.000001481 0.000001612 11 1 -0.000001333 -0.000003629 0.000000629 12 1 -0.000000858 -0.000002310 -0.000000590 13 1 0.000000207 -0.000002551 -0.000002367 14 6 -0.000003505 -0.000000179 0.000007042 15 1 -0.000000991 -0.000000530 0.000003235 16 1 -0.000000713 0.000001803 0.000002494 17 1 0.000001399 0.000001481 0.000001341 18 6 -0.000000677 -0.000001824 -0.000002493 19 6 -0.000000174 0.000000775 0.000004254 20 6 -0.000000720 -0.000000799 -0.000000154 21 6 -0.000001092 -0.000003298 0.000004792 22 6 0.000000267 -0.000003540 0.000000110 23 6 -0.000000249 -0.000002785 0.000000957 24 1 -0.000000401 -0.000004664 0.000001004 25 1 -0.000001649 -0.000006018 0.000000680 26 1 -0.000001169 -0.000003468 0.000001817 27 1 -0.000000997 -0.000000227 0.000002646 28 1 -0.000000027 0.000000365 0.000002591 29 6 0.000002150 0.000004431 -0.000000492 30 1 0.000000483 0.000002900 -0.000002381 31 1 0.000000250 0.000004408 -0.000001155 32 1 0.000001309 0.000004739 -0.000002749 33 1 -0.000000224 0.000001130 0.000000981 34 1 0.000001371 0.000003178 -0.000002177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867568 RMS 0.000216836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719771 RMS 0.000086945 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 50 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.19D-08 DEPred=-1.14D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.43D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00034 0.00083 0.00126 0.00254 0.00306 Eigenvalues --- 0.00533 0.01123 0.01205 0.02013 0.02054 Eigenvalues --- 0.02099 0.02133 0.02166 0.02416 0.02505 Eigenvalues --- 0.02619 0.02670 0.02717 0.02774 0.02954 Eigenvalues --- 0.03290 0.03558 0.03795 0.04308 0.04598 Eigenvalues --- 0.04922 0.05168 0.05259 0.05382 0.05460 Eigenvalues --- 0.07015 0.07125 0.08267 0.08864 0.11523 Eigenvalues --- 0.11833 0.12251 0.12341 0.12381 0.13108 Eigenvalues --- 0.13203 0.14008 0.14143 0.14451 0.14606 Eigenvalues --- 0.14972 0.15048 0.15408 0.15714 0.15925 Eigenvalues --- 0.16020 0.16063 0.16150 0.16632 0.16861 Eigenvalues --- 0.17155 0.18190 0.18863 0.19177 0.19730 Eigenvalues --- 0.19783 0.21784 0.22082 0.22986 0.23396 Eigenvalues --- 0.27665 0.31589 0.32126 0.33423 0.33570 Eigenvalues --- 0.33752 0.33756 0.33901 0.33939 0.33975 Eigenvalues --- 0.34054 0.34118 0.34223 0.34366 0.34437 Eigenvalues --- 0.34659 0.35082 0.35134 0.35142 0.35150 Eigenvalues --- 0.35223 0.35574 0.35850 0.37160 0.41435 Eigenvalues --- 0.42089 0.45493 0.46259 0.48889 0.60080 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.22301846D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04764 -0.04622 -0.00421 0.00280 Iteration 1 RMS(Cart)= 0.00006610 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52593 0.00000 0.00000 0.00000 0.00000 2.52593 R2 2.84120 0.00000 0.00000 0.00000 0.00000 2.84120 R3 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 R4 2.86198 0.00000 0.00000 0.00001 0.00000 2.86198 R5 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 R6 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 R7 2.92677 0.00000 0.00000 0.00001 0.00001 2.92678 R8 3.63168 0.00000 0.00000 0.00000 0.00000 3.63168 R9 2.07539 0.00000 0.00000 0.00000 0.00000 2.07538 R10 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 R11 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R12 3.58002 0.00000 0.00000 0.00001 0.00001 3.58002 R13 3.58638 0.00000 0.00000 -0.00001 -0.00001 3.58637 R14 3.58774 0.00000 0.00000 0.00001 0.00001 3.58775 R15 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R16 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 R19 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R20 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 R21 2.66201 0.00000 0.00000 0.00000 0.00000 2.66201 R22 2.65758 0.00000 0.00000 0.00000 0.00000 2.65759 R23 2.63645 0.00000 0.00000 0.00000 0.00000 2.63645 R24 2.05789 0.00000 0.00000 0.00000 0.00000 2.05790 R25 2.63914 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63623 0.00000 0.00000 0.00000 0.00000 2.63623 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63991 0.00000 0.00000 0.00000 0.00000 2.63992 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R32 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 R33 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 R34 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A1 2.17350 0.00000 0.00000 0.00000 0.00000 2.17350 A2 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A3 2.01357 0.00000 0.00000 0.00000 0.00000 2.01356 A4 2.26424 0.00000 0.00001 0.00000 0.00001 2.26424 A5 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 A6 1.98135 0.00000 -0.00001 0.00000 -0.00001 1.98134 A7 1.85910 0.00000 0.00000 0.00000 0.00000 1.85910 A8 1.90991 -0.00009 -0.00001 -0.00001 -0.00001 1.90990 A9 2.06653 0.00008 0.00001 -0.00001 0.00000 2.06653 A10 1.85963 -0.00026 0.00001 0.00000 0.00000 1.85963 A11 1.81087 0.00024 -0.00001 0.00000 -0.00001 1.81086 A12 1.94236 0.00001 0.00000 0.00001 0.00001 1.94238 A13 1.93595 0.00000 0.00000 0.00000 0.00000 1.93595 A14 1.94970 0.00000 0.00000 0.00000 0.00000 1.94970 A15 1.93997 0.00000 0.00000 0.00000 0.00000 1.93996 A16 1.87959 0.00000 0.00000 0.00000 0.00000 1.87959 A17 1.86973 0.00000 0.00000 0.00001 0.00001 1.86973 A18 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A19 1.94852 0.00000 0.00000 -0.00001 0.00000 1.94851 A20 1.94338 0.00000 0.00000 0.00001 0.00001 1.94339 A21 1.86443 0.00000 0.00000 0.00001 0.00000 1.86443 A22 1.92810 0.00000 0.00000 0.00001 0.00001 1.92810 A23 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A24 1.86881 0.00000 0.00000 -0.00001 -0.00001 1.86880 A25 1.94197 0.00000 0.00000 0.00001 0.00001 1.94198 A26 1.93875 0.00000 0.00000 0.00001 0.00001 1.93875 A27 1.95110 0.00000 0.00000 -0.00001 -0.00001 1.95109 A28 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A29 1.87884 0.00000 0.00000 0.00000 0.00000 1.87884 A30 1.87115 0.00000 0.00000 0.00000 -0.00001 1.87115 A31 1.92267 0.00000 0.00000 0.00000 0.00001 1.92268 A32 1.93790 0.00000 0.00000 -0.00001 -0.00001 1.93789 A33 1.96993 0.00000 0.00000 0.00002 0.00002 1.96995 A34 1.87261 0.00000 0.00000 0.00000 0.00000 1.87261 A35 1.88339 0.00000 0.00000 0.00001 0.00001 1.88340 A36 1.87363 0.00000 0.00000 -0.00001 -0.00001 1.87362 A37 2.10246 0.00000 0.00000 0.00000 0.00001 2.10247 A38 2.13519 0.00000 0.00000 0.00000 0.00000 2.13519 A39 2.04549 0.00000 0.00000 -0.00001 -0.00001 2.04548 A40 2.12304 0.00000 0.00000 0.00000 0.00000 2.12305 A41 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A42 2.06830 0.00000 0.00000 0.00000 -0.00001 2.06829 A43 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A47 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A50 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A51 2.09245 0.00000 0.00000 -0.00001 0.00000 2.09245 A52 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A53 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A54 2.07109 0.00000 0.00000 -0.00001 0.00000 2.07108 A55 1.94440 0.00000 0.00000 0.00000 0.00000 1.94440 A56 1.94358 0.00000 0.00000 0.00001 0.00001 1.94359 A57 1.94513 0.00000 0.00000 0.00000 0.00000 1.94513 A58 1.85914 0.00000 0.00000 0.00000 0.00000 1.85913 A59 1.88440 0.00000 0.00000 0.00000 0.00000 1.88440 A60 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 D1 3.13453 0.00019 0.00000 0.00002 0.00002 3.13455 D2 -0.00527 -0.00019 0.00001 0.00001 0.00002 -0.00525 D3 -0.00787 0.00019 0.00000 0.00000 0.00000 -0.00788 D4 3.13551 -0.00019 0.00000 -0.00001 0.00000 3.13551 D5 2.11135 0.00000 0.00000 0.00000 -0.00001 2.11134 D6 -2.09894 0.00000 0.00000 0.00000 -0.00001 -2.09895 D7 0.00536 0.00000 -0.00001 0.00000 0.00000 0.00536 D8 -1.02946 0.00000 0.00000 0.00002 0.00002 -1.02945 D9 1.04343 0.00000 0.00000 0.00002 0.00002 1.04344 D10 -3.13545 0.00000 0.00000 0.00003 0.00002 -3.13543 D11 -2.00713 -0.00072 0.00000 0.00000 0.00000 -2.00713 D12 2.27220 -0.00038 0.00000 0.00000 0.00000 2.27220 D13 0.02185 -0.00037 -0.00001 0.00000 -0.00001 0.02184 D14 1.13272 -0.00036 -0.00001 0.00001 0.00000 1.13272 D15 -0.87114 -0.00001 -0.00001 0.00001 0.00000 -0.87113 D16 -3.12148 -0.00001 -0.00002 0.00001 -0.00001 -3.12149 D17 0.91587 -0.00007 -0.00001 0.00007 0.00006 0.91593 D18 3.01305 -0.00007 -0.00001 0.00007 0.00006 3.01310 D19 -1.16241 -0.00007 -0.00001 0.00007 0.00005 -1.16236 D20 -1.08765 0.00011 -0.00001 0.00007 0.00006 -1.08759 D21 1.00953 0.00011 -0.00001 0.00007 0.00006 1.00959 D22 3.11726 0.00011 -0.00001 0.00007 0.00006 3.11731 D23 -3.05040 -0.00003 -0.00001 0.00007 0.00006 -3.05034 D24 -0.95323 -0.00003 -0.00001 0.00007 0.00006 -0.95317 D25 1.15450 -0.00003 -0.00001 0.00006 0.00006 1.15456 D26 1.12283 -0.00009 0.00000 0.00002 0.00002 1.12285 D27 -1.04122 -0.00009 0.00001 0.00001 0.00001 -1.04121 D28 -3.07601 -0.00009 0.00001 0.00001 0.00002 -3.07599 D29 -3.10575 0.00013 0.00000 0.00002 0.00002 -3.10573 D30 1.01339 0.00013 0.00000 0.00001 0.00001 1.01340 D31 -1.02140 0.00013 0.00000 0.00002 0.00002 -1.02139 D32 -1.11238 -0.00004 0.00000 0.00002 0.00002 -1.11235 D33 3.00676 -0.00004 0.00000 0.00001 0.00002 3.00677 D34 0.97197 -0.00004 0.00001 0.00002 0.00002 0.97199 D35 3.11404 0.00000 -0.00001 0.00006 0.00005 3.11409 D36 -1.07658 0.00000 -0.00001 0.00007 0.00006 -1.07652 D37 1.01273 0.00000 -0.00001 0.00006 0.00005 1.01278 D38 -0.99651 0.00000 -0.00001 0.00007 0.00006 -0.99645 D39 1.09605 0.00000 -0.00001 0.00008 0.00007 1.09612 D40 -3.09782 0.00000 -0.00001 0.00007 0.00006 -3.09776 D41 1.05535 0.00000 -0.00001 0.00006 0.00005 1.05539 D42 -3.13528 0.00000 -0.00001 0.00007 0.00006 -3.13522 D43 -1.04597 0.00000 -0.00001 0.00006 0.00005 -1.04592 D44 -3.04308 0.00000 -0.00003 -0.00014 -0.00017 -3.04325 D45 -0.97112 0.00000 -0.00003 -0.00015 -0.00018 -0.97130 D46 1.13366 0.00000 -0.00003 -0.00016 -0.00019 1.13347 D47 1.06454 0.00000 -0.00003 -0.00014 -0.00017 1.06437 D48 3.13650 0.00000 -0.00003 -0.00015 -0.00018 3.13632 D49 -1.04191 0.00000 -0.00003 -0.00017 -0.00020 -1.04210 D50 -1.01096 0.00000 -0.00003 -0.00014 -0.00016 -1.01113 D51 1.06100 0.00000 -0.00003 -0.00014 -0.00017 1.06082 D52 -3.11741 0.00000 -0.00003 -0.00016 -0.00019 -3.11760 D53 1.09465 0.00000 0.00000 -0.00004 -0.00004 1.09460 D54 -2.05730 0.00000 0.00000 -0.00007 -0.00006 -2.05736 D55 -3.07785 0.00000 0.00001 -0.00005 -0.00004 -3.07790 D56 0.05339 0.00000 0.00001 -0.00007 -0.00007 0.05332 D57 -0.98906 0.00000 0.00001 -0.00005 -0.00005 -0.98911 D58 2.14218 0.00000 0.00001 -0.00008 -0.00007 2.14211 D59 3.13282 0.00000 0.00000 -0.00002 -0.00002 3.13279 D60 -0.00641 0.00000 0.00000 -0.00003 -0.00003 -0.00644 D61 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D62 -3.13817 0.00000 0.00000 -0.00001 -0.00001 -3.13817 D63 -3.13072 0.00000 0.00000 0.00002 0.00002 -3.13070 D64 0.00913 0.00000 0.00000 0.00003 0.00003 0.00915 D65 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D66 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D67 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00222 D68 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D69 3.13704 0.00000 0.00000 0.00001 0.00000 3.13704 D70 -0.00238 0.00000 0.00000 0.00001 0.00001 -0.00238 D71 0.00145 0.00000 0.00000 0.00001 0.00001 0.00145 D72 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13965 D73 3.14087 0.00000 0.00000 0.00001 0.00000 3.14087 D74 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D75 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D76 -3.14119 0.00000 0.00000 -0.00001 -0.00001 -3.14120 D77 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D78 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D79 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D80 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D81 3.14002 0.00000 0.00000 0.00001 0.00001 3.14003 D82 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.972253D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3367 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0956 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1051 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5488 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9218 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0982 -DE/DX = 0.0 ! ! R10 R(5,7) 1.095 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0965 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8945 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8978 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8985 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0953 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0948 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4063 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.395 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0874 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.5322 -DE/DX = 0.0 ! ! A2 A(2,1,33) 120.099 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.3689 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.7312 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.7458 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.5229 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.5186 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.43 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 118.4032 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.549 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 103.7551 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 111.2891 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9218 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.7094 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.152 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6925 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1276 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.0429 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.6417 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.3475 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.824 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.4717 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.2901 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.0748 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2666 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.0821 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.7895 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6327 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6497 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2091 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.1609 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.0335 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.8687 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2929 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9103 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3514 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4623 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3373 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1979 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6414 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8538 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5047 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.961 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9696 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0693 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5897 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1815 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2288 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0444 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0667 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8888 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5654 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.77 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6645 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.406 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3591 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4477 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5208 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9682 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9179 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.5956 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) -0.3019 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) -0.451 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) 179.6515 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 120.9714 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.2606 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.3072 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.984 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.7841 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.6482 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -115.0001 -DE/DX = -0.0007 ! ! D12 D(1,2,3,5) 130.1875 -DE/DX = -0.0004 ! ! D13 D(1,2,3,9) 1.2522 -DE/DX = -0.0004 ! ! D14 D(34,2,3,4) 64.9001 -DE/DX = -0.0004 ! ! D15 D(34,2,3,5) -49.9124 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -178.8477 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.4754 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 172.6348 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -66.6013 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -62.3175 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 57.8418 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 178.6057 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -174.7752 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.6158 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 66.148 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 64.3333 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -59.6575 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -176.2426 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) -177.9462 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 58.0629 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -58.5222 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -63.7346 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 172.2746 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 55.6895 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 178.4215 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.6835 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.0253 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.0959 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.799 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.4922 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.4668 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.6382 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.9294 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -174.3557 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -55.6411 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 64.9538 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.9936 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.7083 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.6969 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.9239 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.7907 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.6144 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.7186 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.8745 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.348 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 3.0589 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.669 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.7379 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.4971 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.3671 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0605 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8037 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.3771 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.5231 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0481 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9483 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1267 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9976 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7392 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1365 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0829 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.889 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9584 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0135 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0235 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9768 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) 179.9954 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.005 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0904 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9917 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9099 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01108644 RMS(Int)= 0.00514023 Iteration 2 RMS(Cart)= 0.00010136 RMS(Int)= 0.00514002 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00514002 Iteration 1 RMS(Cart)= 0.00674076 RMS(Int)= 0.00313827 Iteration 2 RMS(Cart)= 0.00410538 RMS(Int)= 0.00349142 Iteration 3 RMS(Cart)= 0.00250270 RMS(Int)= 0.00399028 Iteration 4 RMS(Cart)= 0.00152658 RMS(Int)= 0.00436574 Iteration 5 RMS(Cart)= 0.00093151 RMS(Int)= 0.00461467 Iteration 6 RMS(Cart)= 0.00056853 RMS(Int)= 0.00477277 Iteration 7 RMS(Cart)= 0.00034704 RMS(Int)= 0.00487134 Iteration 8 RMS(Cart)= 0.00021186 RMS(Int)= 0.00493224 Iteration 9 RMS(Cart)= 0.00012934 RMS(Int)= 0.00496967 Iteration 10 RMS(Cart)= 0.00007896 RMS(Int)= 0.00499262 Iteration 11 RMS(Cart)= 0.00004821 RMS(Int)= 0.00500667 Iteration 12 RMS(Cart)= 0.00002943 RMS(Int)= 0.00501525 Iteration 13 RMS(Cart)= 0.00001797 RMS(Int)= 0.00502050 Iteration 14 RMS(Cart)= 0.00001097 RMS(Int)= 0.00502371 Iteration 15 RMS(Cart)= 0.00000670 RMS(Int)= 0.00502567 Iteration 16 RMS(Cart)= 0.00000409 RMS(Int)= 0.00502686 Iteration 17 RMS(Cart)= 0.00000250 RMS(Int)= 0.00502759 Iteration 18 RMS(Cart)= 0.00000152 RMS(Int)= 0.00502804 Iteration 19 RMS(Cart)= 0.00000093 RMS(Int)= 0.00502831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549566 0.559713 0.548907 2 6 0 0.575427 -0.102409 0.836827 3 6 0 1.561901 0.110949 1.966011 4 1 0 2.484258 0.510032 1.506295 5 6 0 1.899221 -1.243142 2.637868 6 1 0 2.227169 -1.979911 1.892368 7 1 0 2.699511 -1.139809 3.378019 8 1 0 1.021583 -1.663645 3.143096 9 14 0 1.150077 1.455879 3.275549 10 6 0 -0.401707 1.012850 4.267874 11 1 0 -0.615117 1.770206 5.031591 12 1 0 -1.279253 0.942298 3.616255 13 1 0 -0.297344 0.047603 4.777009 14 6 0 0.959633 3.165452 2.473762 15 1 0 0.824881 3.932236 3.246068 16 1 0 1.855612 3.433587 1.900989 17 1 0 0.106194 3.222218 1.790431 18 6 0 2.638757 1.553607 4.449778 19 6 0 3.903747 1.943883 3.968257 20 6 0 5.011830 2.034030 4.811160 21 6 0 4.881106 1.736086 6.169309 22 6 0 3.639457 1.347784 6.672946 23 6 0 2.536030 1.258178 5.820892 24 1 0 1.578829 0.953440 6.237317 25 1 0 3.528807 1.114375 7.729155 26 1 0 5.741735 1.806883 6.829669 27 1 0 5.975798 2.338116 4.410437 28 1 0 4.031551 2.185764 2.914184 29 6 0 -1.430678 0.268914 -0.634155 30 1 0 -2.450545 0.007237 -0.319942 31 1 0 -1.521198 1.145322 -1.290761 32 1 0 -1.037794 -0.560870 -1.231792 33 1 0 -0.885144 1.372339 1.192186 34 1 0 0.869104 -0.898565 0.143852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336755 0.000000 3 C 2.582222 1.514500 0.000000 4 H 3.181690 2.113507 1.105147 0.000000 5 C 3.689256 2.509473 1.548787 2.167105 0.000000 6 H 3.995602 2.714302 2.195382 2.532778 1.098248 7 H 4.631280 3.470675 2.202798 2.504328 1.094972 8 H 3.760539 2.820530 2.196966 3.089241 1.096506 9 Si 3.335638 2.950568 1.921802 2.409341 2.872728 10 C 3.749389 3.737737 3.157175 4.025908 3.611189 11 H 4.643711 4.745538 4.109783 4.860234 4.596964 12 H 3.176073 3.500924 3.389189 4.336220 3.979458 13 H 4.266465 4.038474 3.370833 4.318416 3.326687 14 C 3.573881 3.675063 3.154445 3.211188 4.510595 15 H 4.531853 4.705851 4.096825 4.182323 5.320588 16 H 3.983988 3.908272 3.336228 3.016315 4.734627 17 H 3.010039 3.490371 3.439463 3.618270 4.885953 18 C 5.135176 4.478073 3.067569 3.126821 3.413465 19 C 5.782723 5.007084 3.585091 3.183102 3.993143 20 C 7.160276 6.327826 4.867764 4.430951 5.015117 21 C 7.903479 7.096077 5.596955 5.384402 5.498956 22 C 7.461423 6.749195 5.291619 5.360093 5.101292 23 C 6.148381 5.525945 4.138256 4.379286 4.098020 24 H 6.086305 5.593472 4.353634 4.837249 4.228908 25 H 8.276277 7.596527 6.171662 6.338793 5.842486 26 H 8.976852 8.139428 6.633428 6.374267 6.452810 27 H 7.788101 6.920323 5.515250 4.895588 5.708405 28 H 5.406035 4.636372 3.362002 2.680363 4.047293 29 C 1.503515 2.515179 3.967537 4.468377 4.907207 30 H 2.161908 3.241395 4.619097 5.285852 5.406714 31 H 2.161338 3.237174 4.602390 4.926540 5.730459 32 H 2.159852 2.663053 4.175608 4.587898 4.905693 33 H 1.089395 2.105808 2.859709 3.492149 4.084535 34 H 2.074432 1.095593 2.195303 2.539512 2.720293 6 7 8 9 10 6 H 0.000000 7 H 1.770886 0.000000 8 H 1.765724 1.773424 0.000000 9 Si 3.857197 3.024705 3.124977 0.000000 10 C 4.637956 3.878574 3.233343 1.894470 0.000000 11 H 5.656562 4.710547 4.246944 2.509660 1.096538 12 H 4.879149 4.496942 3.508371 2.506291 1.095296 13 H 4.336489 3.514009 2.708803 2.516475 1.096272 14 C 5.330988 4.730765 4.875657 1.897834 3.115411 15 H 6.225143 5.409001 5.600284 2.497793 3.327375 16 H 5.426241 4.879522 5.312270 2.509687 4.069103 17 H 5.618814 5.317237 5.151631 2.532829 3.358124 18 C 4.381268 2.899457 3.830586 1.898561 3.093530 19 C 4.745144 3.362697 4.690632 2.881092 4.415147 20 C 5.690818 4.180188 5.690107 4.195891 5.535734 21 C 6.256536 4.563051 5.967584 4.730005 5.660975 22 C 5.993500 4.234167 5.327459 4.213194 4.714611 23 C 5.100384 3.427054 4.242781 2.904948 3.332019 24 H 5.282375 3.716613 4.090705 3.034525 2.793700 25 H 6.733273 4.970058 5.919081 5.060592 5.238293 26 H 7.146253 5.463700 6.922082 5.817069 6.703369 27 H 6.248060 4.888345 6.493419 5.035265 6.515307 28 H 4.653252 3.612328 4.891856 2.994363 4.781420 29 C 4.982006 5.927942 4.900612 4.832698 5.063805 30 H 5.542931 6.443113 5.180748 5.290614 5.124163 31 H 5.826632 6.695798 5.832248 5.299372 5.671793 32 H 4.736458 5.962631 4.959515 5.400942 5.755652 33 H 4.627561 4.892699 4.081526 2.913676 3.134135 34 H 2.463932 3.724033 3.099042 3.928089 4.719749 11 12 13 14 15 11 H 0.000000 12 H 1.769092 0.000000 13 H 1.770072 1.764079 0.000000 14 C 3.311954 3.355640 4.075037 0.000000 15 H 3.152151 3.674799 4.323603 1.096619 0.000000 16 H 4.321111 4.356150 4.936760 1.096696 1.766435 17 H 3.624050 3.232821 4.377290 1.094770 1.771867 18 C 3.312570 4.052070 3.315994 3.053218 3.224429 19 C 4.645533 5.290612 4.679650 3.520448 3.735575 20 C 5.637440 6.495954 5.668720 4.812884 4.856259 21 C 5.612846 6.715521 5.621905 5.574775 5.460896 22 C 4.579725 5.805298 4.558886 5.302690 5.132711 23 C 3.288601 4.417759 3.253181 4.162452 4.087584 24 H 2.633302 3.877980 2.544222 4.409167 4.288267 25 H 4.987893 6.329535 4.949000 6.198930 5.945556 26 H 6.606360 7.769673 6.616566 6.609700 6.444748 27 H 6.644435 7.430667 6.688283 5.440322 5.516242 28 H 5.123244 5.499433 5.175054 3.254296 3.666477 29 C 5.917744 4.306085 5.533004 4.874697 5.793411 30 H 5.925855 4.211877 5.533246 5.422953 6.233013 31 H 6.417445 4.917170 6.286545 4.940352 5.818401 32 H 6.696457 5.081474 6.084751 5.621950 6.611262 33 H 3.869398 2.493265 3.866703 2.874177 3.700768 34 H 5.763267 4.479040 4.870522 4.685394 5.741284 16 17 18 19 20 16 H 0.000000 17 H 1.765605 0.000000 18 C 3.262509 4.033641 0.000000 19 C 3.269201 4.560534 1.408679 0.000000 20 C 4.515481 5.882335 2.448036 1.395156 0.000000 21 C 5.500335 6.647026 2.831645 2.417238 1.396578 22 C 5.504930 6.311608 2.446679 2.782180 2.412590 23 C 4.534425 5.099624 1.406338 2.402727 2.784078 24 H 5.003147 5.204882 2.163087 3.396300 3.871317 25 H 6.491983 7.171173 3.426285 3.869498 3.399973 26 H 6.483826 7.691320 3.918737 3.403622 2.158410 27 H 4.947052 6.488321 3.428242 2.155072 1.087327 28 H 2.705243 4.212539 2.167382 1.088995 2.140675 29 C 5.219370 4.118568 6.637554 7.241811 8.618179 30 H 5.934256 4.618083 7.144402 7.906724 9.280256 31 H 5.179409 4.056556 7.101106 7.597697 8.983524 32 H 5.843099 4.975369 7.090013 7.598232 8.935812 33 H 3.501841 2.182361 4.802358 5.564774 6.950476 34 H 4.777895 4.502678 5.261732 5.649305 6.895366 21 22 23 24 25 21 C 0.000000 22 C 1.395035 0.000000 23 C 2.418506 1.396988 0.000000 24 H 3.394436 2.142771 1.087432 0.000000 25 H 2.156005 1.087336 2.155865 2.460467 0.000000 26 H 1.087092 2.157524 3.405180 4.290575 2.487105 27 H 2.157411 3.399735 3.871389 4.958644 4.301069 28 H 3.394082 3.870948 3.397933 4.310183 4.958283 29 C 9.395656 8.959016 7.640750 7.532785 9.759932 30 H 9.942455 9.369401 8.008784 7.754276 10.087932 31 H 9.848409 9.491785 8.188373 8.143645 10.337427 32 H 9.751189 9.381072 8.113045 8.057757 10.196022 33 H 7.625858 7.107133 5.756942 5.630274 7.891862 34 H 7.703486 7.439759 6.297537 6.408117 8.286301 26 27 28 29 30 26 H 0.000000 27 H 2.487906 0.000000 28 H 4.289440 2.458064 0.000000 29 C 10.465062 9.197032 6.789770 0.000000 30 H 11.021302 9.940460 7.564597 1.098787 0.000000 31 H 10.914634 9.493754 7.042522 1.098825 1.761083 32 H 10.796083 9.456709 7.101505 1.095476 1.774847 33 H 8.711232 7.639528 5.272649 2.202425 2.569147 34 H 8.704145 7.399877 5.214298 2.693937 3.472125 31 32 33 34 31 H 0.000000 32 H 1.774330 0.000000 33 H 2.573155 3.104234 0.000000 34 H 3.456751 2.375435 3.055060 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785745 0.3049715 0.2985043 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.5196689715 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002401 -0.008032 0.002156 Rot= 1.000000 0.000018 -0.000242 -0.000477 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937580122 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893969 -0.001037328 0.000843615 2 6 0.002466964 0.001541500 -0.002455863 3 6 -0.002997849 0.003704321 0.002195137 4 1 0.001521914 -0.004156884 -0.000439845 5 6 0.001249242 0.001030570 -0.001735040 6 1 0.000030054 -0.000129739 0.000001268 7 1 -0.000016290 -0.000033537 -0.000037887 8 1 -0.000082284 0.000360480 -0.000155668 9 14 -0.000800226 -0.000539600 0.000964358 10 6 -0.000015604 0.000236095 0.000137438 11 1 -0.000098350 -0.000032306 0.000045987 12 1 0.000022954 0.000002715 -0.000150323 13 1 0.000036757 0.000005620 -0.000005534 14 6 0.000065586 0.000130556 0.000006101 15 1 0.000066131 -0.000020254 0.000033551 16 1 0.000006474 0.000065370 -0.000036444 17 1 0.000274376 0.000318447 0.000248749 18 6 0.000023529 0.000076073 -0.000058793 19 6 0.000004101 -0.000018580 0.000053355 20 6 0.000014302 0.000001909 -0.000007111 21 6 0.000004766 0.000000833 -0.000008805 22 6 -0.000008266 -0.000009844 -0.000008845 23 6 0.000005104 -0.000020146 0.000017619 24 1 -0.000001218 0.000004357 -0.000010030 25 1 -0.000001799 -0.000004887 -0.000000780 26 1 -0.000003098 -0.000001431 -0.000001673 27 1 -0.000000170 -0.000001941 0.000004290 28 1 0.000012912 0.000026194 0.000002946 29 6 0.000013207 -0.000053649 -0.000015438 30 1 0.000057044 0.000016324 -0.000025634 31 1 0.000006557 -0.000008237 0.000032540 32 1 -0.000020973 0.000033281 -0.000000349 33 1 -0.000340736 -0.000593768 -0.000030387 34 1 -0.000601143 -0.000892516 0.000597496 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156884 RMS 0.000854443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002816794 RMS 0.000486142 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 51 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00034 0.00083 0.00126 0.00254 0.00306 Eigenvalues --- 0.00533 0.01125 0.01205 0.02013 0.02055 Eigenvalues --- 0.02100 0.02133 0.02165 0.02415 0.02505 Eigenvalues --- 0.02618 0.02670 0.02715 0.02773 0.02954 Eigenvalues --- 0.03290 0.03558 0.03802 0.04317 0.04593 Eigenvalues --- 0.04923 0.05160 0.05256 0.05382 0.05459 Eigenvalues --- 0.07015 0.07125 0.08265 0.08872 0.11514 Eigenvalues --- 0.11833 0.12253 0.12346 0.12390 0.13104 Eigenvalues --- 0.13204 0.14008 0.14140 0.14454 0.14601 Eigenvalues --- 0.14967 0.15039 0.15406 0.15717 0.15924 Eigenvalues --- 0.16021 0.16063 0.16150 0.16628 0.16862 Eigenvalues --- 0.17158 0.18187 0.18865 0.19181 0.19728 Eigenvalues --- 0.19783 0.21787 0.22082 0.22987 0.23388 Eigenvalues --- 0.27675 0.31590 0.32126 0.33424 0.33570 Eigenvalues --- 0.33752 0.33756 0.33901 0.33939 0.33975 Eigenvalues --- 0.34054 0.34118 0.34223 0.34367 0.34437 Eigenvalues --- 0.34659 0.35082 0.35134 0.35142 0.35150 Eigenvalues --- 0.35223 0.35575 0.35850 0.37163 0.41436 Eigenvalues --- 0.42089 0.45493 0.46259 0.48889 0.60080 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.51721935D-04 EMin= 3.39616473D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04310392 RMS(Int)= 0.00049796 Iteration 2 RMS(Cart)= 0.00083099 RMS(Int)= 0.00005114 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00005114 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52610 -0.00001 0.00000 -0.00017 -0.00017 2.52593 R2 2.84123 -0.00002 0.00000 0.00016 0.00016 2.84140 R3 2.05866 -0.00036 0.00000 -0.00035 -0.00035 2.05831 R4 2.86199 0.00048 0.00000 0.00036 0.00036 2.86235 R5 2.07037 0.00011 0.00000 0.00002 0.00002 2.07039 R6 2.08842 -0.00005 0.00000 0.00008 0.00008 2.08851 R7 2.92678 -0.00164 0.00000 -0.00085 -0.00085 2.92594 R8 3.63168 0.00108 0.00000 0.00118 0.00118 3.63286 R9 2.07539 0.00009 0.00000 0.00012 0.00012 2.07551 R10 2.06920 -0.00004 0.00000 -0.00050 -0.00050 2.06869 R11 2.07210 -0.00014 0.00000 0.00017 0.00017 2.07227 R12 3.58003 0.00001 0.00000 -0.00110 -0.00110 3.57893 R13 3.58639 0.00030 0.00000 0.00117 0.00117 3.58756 R14 3.58776 0.00003 0.00000 -0.00037 -0.00037 3.58738 R15 2.07216 0.00003 0.00000 -0.00006 -0.00006 2.07209 R16 2.06981 0.00007 0.00000 -0.00012 -0.00012 2.06969 R17 2.07165 -0.00001 0.00000 0.00004 0.00004 2.07170 R18 2.07231 0.00000 0.00000 0.00009 0.00009 2.07240 R19 2.07246 0.00004 0.00000 -0.00003 -0.00003 2.07243 R20 2.06881 -0.00035 0.00000 0.00007 0.00007 2.06888 R21 2.66202 0.00002 0.00000 -0.00006 -0.00006 2.66196 R22 2.65759 0.00000 0.00000 -0.00008 -0.00008 2.65751 R23 2.63646 0.00000 0.00000 -0.00001 -0.00001 2.63646 R24 2.05790 0.00001 0.00000 0.00001 0.00001 2.05791 R25 2.63915 -0.00001 0.00000 -0.00007 -0.00007 2.63908 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63623 0.00001 0.00000 0.00004 0.00004 2.63627 R28 2.05431 0.00000 0.00000 -0.00001 -0.00001 2.05430 R29 2.63993 -0.00001 0.00000 -0.00005 -0.00005 2.63987 R30 2.05477 0.00000 0.00000 -0.00002 -0.00002 2.05475 R31 2.05495 -0.00001 0.00000 -0.00001 -0.00001 2.05494 R32 2.07641 -0.00006 0.00000 -0.00021 -0.00021 2.07619 R33 2.07648 -0.00003 0.00000 -0.00009 -0.00009 2.07639 R34 2.07015 -0.00003 0.00000 -0.00014 -0.00014 2.07001 A1 2.17351 -0.00022 0.00000 -0.00091 -0.00091 2.17259 A2 2.09617 0.00032 0.00000 0.00108 0.00108 2.09725 A3 2.01351 -0.00010 0.00000 -0.00017 -0.00017 2.01334 A4 2.26397 0.00126 0.00000 0.00279 0.00267 2.26664 A5 2.03678 -0.00059 0.00000 -0.00039 -0.00051 2.03627 A6 1.98162 -0.00062 0.00000 -0.00132 -0.00144 1.98019 A7 1.85912 0.00011 0.00000 0.00200 0.00146 1.86058 A8 1.91997 -0.00139 0.00000 -0.01021 -0.01026 1.90971 A9 2.05676 0.00159 0.00000 0.00800 0.00790 2.06466 A10 1.89061 -0.00164 0.00000 -0.02936 -0.02938 1.86124 A11 1.78194 0.00120 0.00000 0.03109 0.03101 1.81295 A12 1.94221 0.00004 0.00000 -0.00229 -0.00219 1.94002 A13 1.93596 0.00023 0.00000 -0.00055 -0.00055 1.93540 A14 1.94970 0.00011 0.00000 0.00066 0.00066 1.95036 A15 1.93996 -0.00059 0.00000 0.00094 0.00094 1.94090 A16 1.87959 -0.00008 0.00000 0.00027 0.00027 1.87985 A17 1.86973 0.00015 0.00000 -0.00059 -0.00059 1.86914 A18 1.88570 0.00019 0.00000 -0.00080 -0.00080 1.88490 A19 1.94851 -0.00009 0.00000 -0.00321 -0.00321 1.94530 A20 1.94339 0.00046 0.00000 0.00219 0.00220 1.94558 A21 1.86444 -0.00017 0.00000 0.00206 0.00206 1.86650 A22 1.92810 -0.00005 0.00000 -0.00007 -0.00007 1.92803 A23 1.90747 0.00023 0.00000 0.00225 0.00225 1.90972 A24 1.86880 -0.00040 0.00000 -0.00313 -0.00313 1.86567 A25 1.94198 0.00021 0.00000 0.00082 0.00082 1.94280 A26 1.93875 -0.00022 0.00000 -0.00281 -0.00281 1.93595 A27 1.95109 -0.00005 0.00000 0.00055 0.00055 1.95164 A28 1.87854 0.00002 0.00000 0.00090 0.00090 1.87944 A29 1.87884 -0.00005 0.00000 0.00024 0.00024 1.87908 A30 1.87115 0.00009 0.00000 0.00039 0.00039 1.87153 A31 1.92268 -0.00018 0.00000 -0.00187 -0.00187 1.92081 A32 1.93789 0.00002 0.00000 0.00005 0.00005 1.93794 A33 1.96995 0.00047 0.00000 0.00282 0.00282 1.97277 A34 1.87261 -0.00002 0.00000 -0.00029 -0.00029 1.87231 A35 1.88340 -0.00016 0.00000 -0.00121 -0.00121 1.88219 A36 1.87362 -0.00018 0.00000 0.00038 0.00038 1.87400 A37 2.10247 0.00007 0.00000 0.00012 0.00012 2.10259 A38 2.13519 -0.00005 0.00000 -0.00046 -0.00046 2.13473 A39 2.04548 -0.00002 0.00000 0.00033 0.00033 2.04582 A40 2.12305 0.00002 0.00000 -0.00026 -0.00026 2.12279 A41 2.09184 0.00001 0.00000 0.00010 0.00010 2.09194 A42 2.06829 -0.00003 0.00000 0.00016 0.00016 2.06845 A43 2.09372 -0.00001 0.00000 0.00002 0.00002 2.09374 A44 2.09386 0.00001 0.00000 0.00005 0.00005 2.09391 A45 2.09560 0.00000 0.00000 -0.00007 -0.00007 2.09553 A46 2.08723 0.00000 0.00000 0.00015 0.00015 2.08738 A47 2.09757 0.00000 0.00000 -0.00006 -0.00006 2.09751 A48 2.09839 0.00000 0.00000 -0.00009 -0.00009 2.09830 A49 2.09517 0.00001 0.00000 -0.00010 -0.00010 2.09507 A50 2.09556 0.00000 0.00000 -0.00007 -0.00007 2.09549 A51 2.09245 0.00000 0.00000 0.00017 0.00017 2.09262 A52 2.12172 0.00001 0.00000 -0.00014 -0.00014 2.12158 A53 2.09038 -0.00001 0.00000 -0.00021 -0.00021 2.09017 A54 2.07108 0.00001 0.00000 0.00035 0.00035 2.07143 A55 1.94442 0.00001 0.00000 0.00031 0.00031 1.94473 A56 1.94358 -0.00003 0.00000 -0.00055 -0.00055 1.94303 A57 1.94507 0.00003 0.00000 0.00003 0.00003 1.94510 A58 1.85914 0.00000 0.00000 0.00006 0.00006 1.85920 A59 1.88441 -0.00001 0.00000 0.00024 0.00024 1.88465 A60 1.88356 0.00000 0.00000 -0.00008 -0.00008 1.88349 D1 3.11204 0.00049 0.00000 0.00980 0.00981 3.12185 D2 0.01726 -0.00082 0.00000 -0.02112 -0.02112 -0.00386 D3 -0.03039 0.00030 0.00000 0.01131 0.01132 -0.01907 D4 -3.12517 -0.00102 0.00000 -0.01961 -0.01961 3.13840 D5 2.11133 -0.00009 0.00000 0.00279 0.00279 2.11412 D6 -2.09895 -0.00010 0.00000 0.00270 0.00270 -2.09625 D7 0.00536 -0.00010 0.00000 0.00225 0.00225 0.00761 D8 -1.02946 0.00010 0.00000 0.00134 0.00134 -1.02811 D9 1.04344 0.00009 0.00000 0.00126 0.00126 1.04470 D10 -3.13543 0.00008 0.00000 0.00080 0.00080 -3.13463 D11 -1.91987 -0.00282 0.00000 0.00000 0.00000 -1.91987 D12 2.31793 -0.00021 0.00000 0.03898 0.03898 2.35690 D13 0.06670 -0.00034 0.00000 0.04507 0.04509 0.11178 D14 1.17611 -0.00154 0.00000 0.03015 0.03014 1.20625 D15 -0.86928 0.00107 0.00000 0.06913 0.06912 -0.80016 D16 -3.12051 0.00094 0.00000 0.07522 0.07523 -3.04528 D17 0.92492 -0.00093 0.00000 -0.00973 -0.00966 0.91526 D18 3.02209 -0.00080 0.00000 -0.00932 -0.00925 3.01284 D19 -1.15337 -0.00088 0.00000 -0.00924 -0.00917 -1.16254 D20 -1.10076 0.00063 0.00000 0.01012 0.01003 -1.09073 D21 0.99642 0.00076 0.00000 0.01053 0.01044 1.00685 D22 3.10414 0.00067 0.00000 0.01061 0.01052 3.11466 D23 -3.04619 0.00009 0.00000 -0.00952 -0.00950 -3.05568 D24 -0.94901 0.00022 0.00000 -0.00912 -0.00909 -0.95810 D25 1.15871 0.00013 0.00000 -0.00903 -0.00901 1.14970 D26 1.13334 -0.00099 0.00000 -0.04898 -0.04907 1.08427 D27 -1.03072 -0.00120 0.00000 -0.04815 -0.04823 -1.07895 D28 -3.06551 -0.00087 0.00000 -0.04678 -0.04687 -3.11238 D29 -3.12111 0.00077 0.00000 -0.02093 -0.02083 3.14124 D30 0.99801 0.00057 0.00000 -0.02009 -0.02000 0.97802 D31 -1.03677 0.00089 0.00000 -0.01873 -0.01863 -1.05541 D32 -1.10743 -0.00047 0.00000 -0.03919 -0.03920 -1.14663 D33 3.01169 -0.00068 0.00000 -0.03836 -0.03836 2.97333 D34 0.97691 -0.00035 0.00000 -0.03699 -0.03700 0.93991 D35 3.11409 -0.00018 0.00000 0.00387 0.00387 3.11796 D36 -1.07652 -0.00017 0.00000 0.00367 0.00367 -1.07286 D37 1.01278 -0.00023 0.00000 0.00262 0.00262 1.01540 D38 -0.99645 0.00031 0.00000 0.00433 0.00434 -0.99212 D39 1.09612 0.00033 0.00000 0.00414 0.00414 1.10025 D40 -3.09776 0.00026 0.00000 0.00309 0.00309 -3.09468 D41 1.05539 -0.00006 0.00000 0.00184 0.00184 1.05724 D42 -3.13522 -0.00005 0.00000 0.00164 0.00164 -3.13358 D43 -1.04592 -0.00011 0.00000 0.00059 0.00059 -1.04533 D44 -3.04325 0.00020 0.00000 0.00933 0.00933 -3.03392 D45 -0.97130 0.00008 0.00000 0.00781 0.00781 -0.96349 D46 1.13346 0.00020 0.00000 0.01030 0.01030 1.14376 D47 1.06437 0.00002 0.00000 0.01195 0.01195 1.07632 D48 3.13632 -0.00010 0.00000 0.01042 0.01042 -3.13644 D49 -1.04210 0.00002 0.00000 0.01291 0.01292 -1.02918 D50 -1.01113 0.00001 0.00000 0.01114 0.01114 -0.99999 D51 1.06082 -0.00010 0.00000 0.00961 0.00961 1.07044 D52 -3.11760 0.00002 0.00000 0.01211 0.01211 -3.10549 D53 1.09461 0.00013 0.00000 -0.00249 -0.00249 1.09211 D54 -2.05736 0.00012 0.00000 -0.00261 -0.00261 -2.05997 D55 -3.07790 0.00004 0.00000 -0.00386 -0.00386 -3.08175 D56 0.05332 0.00004 0.00000 -0.00397 -0.00397 0.04935 D57 -0.98910 -0.00012 0.00000 -0.00451 -0.00451 -0.99361 D58 2.14211 -0.00013 0.00000 -0.00462 -0.00462 2.13750 D59 3.13279 0.00000 0.00000 -0.00009 -0.00009 3.13271 D60 -0.00644 0.00001 0.00000 -0.00018 -0.00018 -0.00662 D61 0.00106 0.00000 0.00000 0.00002 0.00002 0.00108 D62 -3.13817 0.00001 0.00000 -0.00007 -0.00007 -3.13824 D63 -3.13070 0.00000 0.00000 0.00028 0.00028 -3.13042 D64 0.00915 0.00000 0.00000 0.00025 0.00025 0.00940 D65 0.00084 0.00000 0.00000 0.00016 0.00016 0.00100 D66 3.14069 -0.00001 0.00000 0.00014 0.00014 3.14083 D67 -0.00222 0.00000 0.00000 -0.00013 -0.00013 -0.00235 D68 3.14155 0.00000 0.00000 -0.00017 -0.00017 3.14138 D69 3.13704 -0.00001 0.00000 -0.00004 -0.00004 3.13701 D70 -0.00238 -0.00001 0.00000 -0.00008 -0.00008 -0.00245 D71 0.00145 0.00000 0.00000 0.00005 0.00005 0.00150 D72 -3.13965 0.00000 0.00000 0.00005 0.00005 -3.13961 D73 3.14087 0.00000 0.00000 0.00009 0.00009 3.14096 D74 -0.00023 0.00000 0.00000 0.00009 0.00009 -0.00015 D75 0.00040 0.00000 0.00000 0.00014 0.00014 0.00054 D76 -3.14120 0.00000 0.00000 0.00013 0.00013 -3.14107 D77 3.14151 0.00000 0.00000 0.00014 0.00014 -3.14154 D78 -0.00009 0.00000 0.00000 0.00013 0.00013 0.00004 D79 -0.00158 0.00000 0.00000 -0.00025 -0.00025 -0.00182 D80 -3.14145 0.00001 0.00000 -0.00022 -0.00022 3.14152 D81 3.14003 0.00000 0.00000 -0.00024 -0.00024 3.13979 D82 0.00015 0.00000 0.00000 -0.00021 -0.00021 -0.00006 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.156528 0.001800 NO RMS Displacement 0.043192 0.001200 NO Predicted change in Energy=-2.332310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564397 0.552470 0.542951 2 6 0 0.562931 -0.102226 0.838212 3 6 0 1.567185 0.143833 1.945107 4 1 0 2.484684 0.524100 1.460300 5 6 0 1.942306 -1.203826 2.608771 6 1 0 2.259526 -1.936774 1.854816 7 1 0 2.761025 -1.088600 3.326269 8 1 0 1.085630 -1.636926 3.138922 9 14 0 1.157534 1.477985 3.267206 10 6 0 -0.404928 1.032249 4.240270 11 1 0 -0.622960 1.782542 5.009584 12 1 0 -1.274816 0.972853 3.577467 13 1 0 -0.310552 0.061082 4.740060 14 6 0 0.984864 3.199907 2.486628 15 1 0 0.860935 3.957233 3.270064 16 1 0 1.883092 3.465397 1.916181 17 1 0 0.130621 3.278107 1.806367 18 6 0 2.638521 1.555460 4.452302 19 6 0 3.909700 1.940124 3.982804 20 6 0 5.012186 2.015391 4.834455 21 6 0 4.869277 1.707912 6.189208 22 6 0 3.621176 1.324969 6.680919 23 6 0 2.523431 1.250039 5.820196 24 1 0 1.560874 0.949067 6.226891 25 1 0 3.501239 1.084369 7.734486 26 1 0 5.725558 1.767173 6.856313 27 1 0 5.981350 2.315286 4.443215 28 1 0 4.046887 2.189218 2.931591 29 6 0 -1.467335 0.215161 -0.611062 30 1 0 -2.483123 -0.025818 -0.268736 31 1 0 -1.563827 1.062491 -1.303906 32 1 0 -1.089214 -0.642396 -1.178098 33 1 0 -0.885077 1.393995 1.155631 34 1 0 0.829574 -0.941217 0.186029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336665 0.000000 3 C 2.583924 1.514691 0.000000 4 H 3.184216 2.114808 1.105190 0.000000 5 C 3.692661 2.500216 1.548339 2.144502 0.000000 6 H 3.986460 2.697682 2.194634 2.502447 1.098312 7 H 4.636637 3.463377 2.202670 2.481735 1.094706 8 H 3.775594 2.814567 2.197315 3.073297 1.096598 9 Si 3.353087 2.958147 1.922426 2.436419 2.870804 10 C 3.731727 3.714537 3.153773 4.041820 3.629232 11 H 4.633284 4.728534 4.107691 4.882474 4.611170 12 H 3.144790 3.469384 3.380657 4.337928 4.003271 13 H 4.233394 4.001757 3.368160 4.334116 3.349291 14 C 3.631393 3.714753 3.157836 3.234618 4.508268 15 H 4.589241 4.741510 4.098331 4.206924 5.314434 16 H 4.044887 3.953831 3.336678 3.036605 4.720681 17 H 3.083564 3.542720 3.450599 3.639496 4.900386 18 C 5.152446 4.485270 3.070257 3.168509 3.390720 19 C 5.811688 5.025984 3.586955 3.224721 3.955127 20 C 7.187170 6.344299 4.870225 4.471816 4.974052 21 C 7.920863 7.103124 5.600227 5.426810 5.464879 22 C 7.469299 6.747368 5.295458 5.402580 5.078957 23 C 6.153910 5.521988 4.141789 4.420089 4.083187 24 H 6.081220 5.580230 4.356847 4.873850 4.227438 25 H 8.278315 7.589484 6.175928 6.380651 5.825725 26 H 8.994308 8.146467 6.636810 6.416031 6.417278 27 H 7.820894 6.942599 5.517301 4.932829 5.662439 28 H 5.445043 4.665931 3.362391 2.716210 4.005774 29 C 1.503602 2.514579 3.968299 4.472632 4.899642 30 H 2.162120 3.241854 4.618969 5.288769 5.408528 31 H 2.160986 3.235480 4.604699 4.931647 5.721730 32 H 2.159895 2.662118 4.174808 4.592886 4.883205 33 H 1.089210 2.106219 2.863523 3.493542 4.105409 34 H 2.074042 1.095604 2.194484 2.551531 2.678958 6 7 8 9 10 6 H 0.000000 7 H 1.770897 0.000000 8 H 1.765465 1.772768 0.000000 9 Si 3.856140 3.026884 3.118381 0.000000 10 C 4.648097 3.918757 3.249496 1.893890 0.000000 11 H 5.665210 4.746405 4.255752 2.509740 1.096505 12 H 4.891322 4.538799 3.546121 2.503546 1.095235 13 H 4.349869 3.571436 2.719596 2.516383 1.096294 14 C 5.330051 4.717100 4.881659 1.898455 3.115369 15 H 6.220796 5.392025 5.600206 2.496928 3.331553 16 H 5.415618 4.847474 5.307046 2.510281 4.068985 17 H 5.632900 5.319516 5.181245 2.535555 3.354784 18 C 4.368784 2.876458 3.785204 1.898362 3.095366 19 C 4.720355 3.305097 4.634954 2.880984 4.416621 20 C 5.663479 4.120329 5.624242 4.195642 5.537576 21 C 6.235502 4.523452 5.899845 4.729481 5.663225 22 C 5.982001 4.221238 5.267596 4.212645 4.717199 23 C 5.094081 3.427150 4.194172 2.904375 3.334500 24 H 5.285001 3.742466 4.055709 3.033508 2.796062 25 H 6.726045 4.970120 5.861726 5.060087 5.241222 26 H 7.123734 5.422648 6.850972 5.816542 6.705718 27 H 6.215448 4.817105 6.425670 5.035204 6.517049 28 H 4.623626 3.543065 4.842666 2.994471 4.782246 29 C 4.959926 5.922955 4.900024 4.850322 5.033066 30 H 5.536601 6.446290 5.190742 5.293269 5.076370 31 H 5.795786 6.691043 5.834826 5.336057 5.664084 32 H 4.699792 5.942454 4.935149 5.413375 5.712389 33 H 4.633726 4.916199 4.123544 2.939058 3.142674 34 H 2.412622 3.689625 3.044528 3.931126 4.674979 11 12 13 14 15 11 H 0.000000 12 H 1.769597 0.000000 13 H 1.770216 1.764299 0.000000 14 C 3.310488 3.354974 4.075325 0.000000 15 H 3.155497 3.682724 4.325883 1.096664 0.000000 16 H 4.322204 4.352589 4.937178 1.096681 1.766269 17 H 3.614582 3.228970 4.376121 1.094807 1.771152 18 C 3.316533 4.052033 3.318584 3.050027 3.213412 19 C 4.650174 5.289529 4.681321 3.518559 3.724472 20 C 5.642673 6.495636 5.670959 4.809853 4.842618 21 C 5.617984 6.716500 5.625185 5.569902 5.444966 22 C 4.584258 5.807421 4.563204 5.296943 5.116804 23 C 3.292481 4.419655 3.257572 4.157144 4.073815 24 H 2.635460 3.880870 2.549789 4.403138 4.275723 25 H 4.992149 6.332768 4.954136 6.192548 5.929218 26 H 6.611681 7.770908 6.619962 6.604623 6.428227 27 H 6.649925 7.429912 6.690111 5.438351 5.503720 28 H 5.127467 5.497020 5.175597 3.255068 3.659335 29 C 5.895873 4.260861 5.476896 4.951532 5.872570 30 H 5.881415 4.153387 5.460371 5.479441 6.290511 31 H 6.423696 4.890743 6.253242 5.043067 5.931290 32 H 6.662217 5.025821 6.010473 5.700466 6.689232 33 H 3.882349 2.488885 3.867152 2.920540 3.753608 34 H 5.726728 4.426508 4.800384 4.739808 5.788529 16 17 18 19 20 16 H 0.000000 17 H 1.765868 0.000000 18 C 3.263502 4.032127 0.000000 19 C 3.271777 4.561634 1.408648 0.000000 20 C 4.517750 5.881619 2.447828 1.395152 0.000000 21 C 5.501346 6.643016 2.831316 2.417215 1.396539 22 C 5.505007 6.305551 2.446522 2.782353 2.412679 23 C 4.534223 5.094058 1.406293 2.402908 2.784124 24 H 5.001795 5.197218 2.162914 3.396336 3.871366 25 H 6.491562 7.163529 3.426214 3.869661 3.399992 26 H 6.484861 7.686884 3.918403 3.403573 2.158338 27 H 4.950190 6.489301 3.428108 2.155101 1.087330 28 H 2.709557 4.217694 2.167420 1.088998 2.140773 29 C 5.308140 4.216523 6.655232 7.279533 8.653246 30 H 6.002189 4.696130 7.142820 7.925194 9.294555 31 H 5.293786 4.177788 7.143996 7.660224 9.046073 32 H 5.939961 5.075961 7.101267 7.635016 8.968930 33 H 3.540043 2.237181 4.828029 5.592946 6.978366 34 H 4.849905 4.573481 5.263723 5.674928 6.916910 21 22 23 24 25 21 C 0.000000 22 C 1.395056 0.000000 23 C 2.418431 1.396962 0.000000 24 H 3.394523 2.142962 1.087428 0.000000 25 H 2.155973 1.087326 2.155936 2.460928 0.000000 26 H 1.087087 2.157482 3.405081 4.290694 2.486967 27 H 2.157337 3.399776 3.871438 4.958696 4.300997 28 H 3.394120 3.871126 3.398090 4.310132 4.958450 29 C 9.414065 8.960893 7.639258 7.514404 9.751432 30 H 9.938241 9.347984 7.985518 7.713461 10.054684 31 H 9.896875 9.524210 8.215454 8.154111 10.360883 32 H 9.762416 9.371364 8.099916 8.024312 10.172912 33 H 7.651668 7.130210 5.778998 5.647859 7.913089 34 H 7.705533 7.423762 6.278105 6.371812 8.259540 26 27 28 29 30 26 H 0.000000 27 H 2.487751 0.000000 28 H 4.289464 2.458261 0.000000 29 C 10.483708 9.243330 6.844993 0.000000 30 H 11.016514 9.966472 7.601941 1.098674 0.000000 31 H 10.964529 9.567058 7.119625 1.098777 1.760994 32 H 10.807355 9.504732 7.161503 1.095404 1.774850 33 H 8.737135 7.668430 5.301951 2.202244 2.568743 34 H 8.706247 7.434329 5.262019 2.692277 3.466804 31 32 33 34 31 H 0.000000 32 H 1.774183 0.000000 33 H 2.572920 3.104006 0.000000 34 H 3.458774 2.373159 3.055057 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831013 0.3046426 0.2974070 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1847670837 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002967 0.012450 -0.004963 Rot= 1.000000 -0.000591 0.000390 0.000231 Ang= -0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937806596 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540013 -0.000653822 0.000628173 2 6 0.000970823 0.000791562 -0.001191147 3 6 -0.000713316 0.000837675 0.000560552 4 1 0.000339599 -0.000984576 -0.000104986 5 6 0.000064892 -0.000080394 -0.000040002 6 1 0.000015754 0.000021490 0.000010708 7 1 -0.000007412 -0.000017398 0.000004885 8 1 0.000001452 -0.000000093 0.000011648 9 14 -0.000005973 0.000047927 -0.000098405 10 6 0.000000689 0.000004548 0.000042578 11 1 -0.000021803 -0.000002665 -0.000006936 12 1 -0.000033075 -0.000012099 -0.000007197 13 1 -0.000002311 0.000013930 -0.000019559 14 6 -0.000051532 -0.000027527 0.000083409 15 1 0.000004754 0.000004367 -0.000004740 16 1 0.000001949 0.000001578 -0.000024152 17 1 0.000004707 -0.000027956 -0.000031535 18 6 -0.000033185 -0.000005906 -0.000033282 19 6 0.000003292 0.000025649 0.000036829 20 6 0.000026318 0.000004292 -0.000026770 21 6 -0.000000488 -0.000012050 0.000055777 22 6 0.000021050 0.000009968 -0.000011946 23 6 0.000009797 0.000016585 -0.000004441 24 1 0.000008172 -0.000011201 0.000023520 25 1 -0.000010010 -0.000013772 0.000001789 26 1 0.000000538 -0.000002029 0.000000828 27 1 -0.000004314 0.000002601 0.000000460 28 1 0.000003816 -0.000011738 0.000008844 29 6 0.000019205 0.000038412 0.000027404 30 1 -0.000014982 -0.000004219 -0.000006580 31 1 -0.000018357 -0.000009365 -0.000012046 32 1 -0.000001112 -0.000015990 0.000000887 33 1 0.000005670 0.000082600 0.000095904 34 1 -0.000044596 -0.000010383 0.000029528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191147 RMS 0.000258177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791863 RMS 0.000105848 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 51 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.26D-04 DEPred=-2.33D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.3396D-01 5.4157D-01 Trust test= 9.71D-01 RLast= 1.81D-01 DXMaxT set to 5.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00083 0.00126 0.00254 0.00306 Eigenvalues --- 0.00535 0.01116 0.01205 0.02012 0.02050 Eigenvalues --- 0.02096 0.02133 0.02166 0.02416 0.02505 Eigenvalues --- 0.02621 0.02672 0.02717 0.02775 0.02954 Eigenvalues --- 0.03297 0.03558 0.03816 0.04310 0.04601 Eigenvalues --- 0.04925 0.05172 0.05257 0.05376 0.05459 Eigenvalues --- 0.07017 0.07124 0.08269 0.08872 0.11528 Eigenvalues --- 0.11833 0.12249 0.12334 0.12375 0.13111 Eigenvalues --- 0.13201 0.14008 0.14144 0.14450 0.14605 Eigenvalues --- 0.14973 0.15045 0.15425 0.15716 0.15919 Eigenvalues --- 0.16021 0.16061 0.16150 0.16612 0.16863 Eigenvalues --- 0.17149 0.18189 0.18862 0.19174 0.19731 Eigenvalues --- 0.19785 0.21782 0.22081 0.22998 0.23605 Eigenvalues --- 0.27949 0.31604 0.32127 0.33425 0.33570 Eigenvalues --- 0.33751 0.33756 0.33900 0.33938 0.33975 Eigenvalues --- 0.34053 0.34117 0.34223 0.34368 0.34446 Eigenvalues --- 0.34663 0.35085 0.35134 0.35142 0.35156 Eigenvalues --- 0.35227 0.35575 0.35871 0.37261 0.41435 Eigenvalues --- 0.42090 0.45494 0.46259 0.48890 0.60080 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.24758729D-06 EMin= 3.39718255D-04 Quartic linear search produced a step of 0.00479. Iteration 1 RMS(Cart)= 0.00391835 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52593 0.00002 0.00000 0.00008 0.00008 2.52601 R2 2.84140 0.00000 0.00000 -0.00004 -0.00004 2.84136 R3 2.05831 0.00012 0.00000 0.00020 0.00020 2.05851 R4 2.86235 0.00003 0.00000 0.00029 0.00029 2.86264 R5 2.07039 -0.00002 0.00000 -0.00010 -0.00010 2.07029 R6 2.08851 -0.00001 0.00000 -0.00003 -0.00003 2.08848 R7 2.92594 0.00008 0.00000 0.00018 0.00017 2.92611 R8 3.63286 0.00001 0.00001 0.00018 0.00018 3.63304 R9 2.07551 -0.00002 0.00000 -0.00006 -0.00006 2.07545 R10 2.06869 0.00000 0.00000 -0.00001 -0.00001 2.06868 R11 2.07227 0.00001 0.00000 0.00004 0.00004 2.07231 R12 3.57893 0.00005 -0.00001 0.00035 0.00035 3.57928 R13 3.58756 -0.00005 0.00001 -0.00018 -0.00017 3.58739 R14 3.58738 0.00005 0.00000 0.00018 0.00018 3.58757 R15 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R16 2.06969 0.00003 0.00000 0.00002 0.00002 2.06971 R17 2.07170 -0.00002 0.00000 -0.00004 -0.00004 2.07165 R18 2.07240 0.00000 0.00000 -0.00002 -0.00002 2.07237 R19 2.07243 0.00002 0.00000 0.00008 0.00008 2.07250 R20 2.06888 0.00001 0.00000 -0.00001 -0.00001 2.06888 R21 2.66196 0.00002 0.00000 0.00009 0.00009 2.66205 R22 2.65751 0.00003 0.00000 0.00004 0.00004 2.65755 R23 2.63646 0.00003 0.00000 0.00007 0.00007 2.63652 R24 2.05791 -0.00001 0.00000 0.00000 0.00000 2.05791 R25 2.63908 0.00003 0.00000 0.00006 0.00006 2.63914 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63627 -0.00002 0.00000 -0.00004 -0.00004 2.63623 R28 2.05430 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.63987 0.00001 0.00000 0.00003 0.00003 2.63990 R30 2.05475 0.00001 0.00000 0.00001 0.00001 2.05476 R31 2.05494 0.00000 0.00000 0.00000 0.00000 2.05495 R32 2.07619 0.00001 0.00000 0.00003 0.00003 2.07622 R33 2.07639 0.00000 0.00000 0.00000 0.00000 2.07638 R34 2.07001 0.00001 0.00000 0.00004 0.00004 2.07006 A1 2.17259 0.00004 0.00000 0.00012 0.00012 2.17271 A2 2.09725 -0.00007 0.00001 -0.00030 -0.00030 2.09695 A3 2.01334 0.00003 0.00000 0.00018 0.00018 2.01352 A4 2.26664 -0.00029 0.00001 -0.00102 -0.00101 2.26563 A5 2.03627 0.00013 0.00000 0.00038 0.00038 2.03665 A6 1.98019 0.00016 -0.00001 0.00067 0.00066 1.98085 A7 1.86058 0.00005 0.00001 0.00021 0.00022 1.86079 A8 1.90971 0.00000 -0.00005 0.00010 0.00005 1.90976 A9 2.06466 -0.00017 0.00004 -0.00137 -0.00133 2.06333 A10 1.86124 -0.00036 -0.00014 -0.00049 -0.00063 1.86061 A11 1.81295 0.00031 0.00015 0.00065 0.00079 1.81375 A12 1.94002 0.00015 -0.00001 0.00094 0.00093 1.94095 A13 1.93540 -0.00001 0.00000 -0.00010 -0.00011 1.93530 A14 1.95036 0.00002 0.00000 0.00003 0.00004 1.95040 A15 1.94090 0.00000 0.00000 0.00013 0.00013 1.94104 A16 1.87985 -0.00001 0.00000 -0.00004 -0.00004 1.87982 A17 1.86914 0.00001 0.00000 0.00017 0.00017 1.86931 A18 1.88490 -0.00002 0.00000 -0.00019 -0.00019 1.88471 A19 1.94530 0.00000 -0.00002 -0.00001 -0.00003 1.94527 A20 1.94558 -0.00004 0.00001 -0.00049 -0.00048 1.94510 A21 1.86650 0.00004 0.00001 0.00084 0.00085 1.86735 A22 1.92803 -0.00001 0.00000 -0.00019 -0.00019 1.92784 A23 1.90972 -0.00002 0.00001 -0.00038 -0.00037 1.90935 A24 1.86567 0.00002 -0.00001 0.00028 0.00026 1.86593 A25 1.94280 0.00002 0.00000 -0.00001 -0.00001 1.94279 A26 1.93595 0.00002 -0.00001 0.00033 0.00031 1.93626 A27 1.95164 -0.00001 0.00000 -0.00011 -0.00011 1.95153 A28 1.87944 -0.00002 0.00000 -0.00009 -0.00009 1.87936 A29 1.87908 0.00000 0.00000 0.00000 0.00001 1.87908 A30 1.87153 -0.00001 0.00000 -0.00013 -0.00012 1.87141 A31 1.92081 0.00003 -0.00001 0.00039 0.00038 1.92119 A32 1.93794 0.00000 0.00000 -0.00001 -0.00001 1.93793 A33 1.97277 -0.00003 0.00001 -0.00039 -0.00037 1.97239 A34 1.87231 0.00000 0.00000 0.00008 0.00007 1.87239 A35 1.88219 0.00002 -0.00001 0.00022 0.00022 1.88240 A36 1.87400 -0.00001 0.00000 -0.00028 -0.00027 1.87373 A37 2.10259 0.00006 0.00000 0.00035 0.00035 2.10294 A38 2.13473 -0.00001 0.00000 -0.00016 -0.00017 2.13457 A39 2.04582 -0.00005 0.00000 -0.00018 -0.00018 2.04563 A40 2.12279 0.00003 0.00000 0.00010 0.00009 2.12288 A41 2.09194 -0.00001 0.00000 -0.00004 -0.00004 2.09191 A42 2.06845 -0.00002 0.00000 -0.00006 -0.00006 2.06839 A43 2.09374 0.00000 0.00000 0.00002 0.00002 2.09375 A44 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09391 A45 2.09553 0.00000 0.00000 -0.00001 -0.00001 2.09553 A46 2.08738 -0.00002 0.00000 -0.00009 -0.00009 2.08729 A47 2.09751 0.00001 0.00000 0.00004 0.00004 2.09755 A48 2.09830 0.00001 0.00000 0.00005 0.00005 2.09835 A49 2.09507 0.00002 0.00000 0.00006 0.00006 2.09513 A50 2.09549 0.00000 0.00000 0.00005 0.00005 2.09554 A51 2.09262 -0.00002 0.00000 -0.00011 -0.00011 2.09251 A52 2.12158 0.00003 0.00000 0.00010 0.00010 2.12168 A53 2.09017 0.00001 0.00000 0.00010 0.00010 2.09027 A54 2.07143 -0.00004 0.00000 -0.00021 -0.00020 2.07123 A55 1.94473 0.00001 0.00000 -0.00008 -0.00007 1.94465 A56 1.94303 0.00004 0.00000 0.00036 0.00036 1.94338 A57 1.94510 -0.00001 0.00000 -0.00009 -0.00009 1.94501 A58 1.85920 -0.00002 0.00000 -0.00010 -0.00010 1.85910 A59 1.88465 -0.00001 0.00000 -0.00013 -0.00013 1.88452 A60 1.88349 -0.00001 0.00000 0.00003 0.00003 1.88351 D1 3.12185 0.00025 0.00005 0.00173 0.00177 3.12362 D2 -0.00386 -0.00020 -0.00010 -0.00053 -0.00063 -0.00449 D3 -0.01907 0.00024 0.00005 0.00181 0.00186 -0.01721 D4 3.13840 -0.00021 -0.00009 -0.00045 -0.00054 3.13786 D5 2.11412 -0.00001 0.00001 0.00083 0.00085 2.11497 D6 -2.09625 0.00000 0.00001 0.00090 0.00091 -2.09533 D7 0.00761 0.00001 0.00001 0.00112 0.00113 0.00874 D8 -1.02811 0.00000 0.00001 0.00076 0.00076 -1.02735 D9 1.04470 0.00001 0.00001 0.00082 0.00083 1.04553 D10 -3.13463 0.00002 0.00000 0.00104 0.00104 -3.13358 D11 -1.91987 -0.00079 0.00000 0.00000 0.00000 -1.91987 D12 2.35690 -0.00039 0.00019 0.00041 0.00059 2.35750 D13 0.11178 -0.00046 0.00022 0.00017 0.00039 0.11217 D14 1.20625 -0.00036 0.00014 0.00220 0.00235 1.20860 D15 -0.80016 0.00005 0.00033 0.00261 0.00294 -0.79722 D16 -3.04528 -0.00002 0.00036 0.00237 0.00273 -3.04255 D17 0.91526 0.00000 -0.00005 0.00100 0.00096 0.91622 D18 3.01284 -0.00001 -0.00004 0.00091 0.00086 3.01370 D19 -1.16254 -0.00001 -0.00004 0.00078 0.00073 -1.16180 D20 -1.09073 0.00014 0.00005 0.00096 0.00101 -1.08972 D21 1.00685 0.00013 0.00005 0.00087 0.00091 1.00777 D22 3.11466 0.00013 0.00005 0.00074 0.00079 3.11544 D23 -3.05568 -0.00011 -0.00005 0.00001 -0.00003 -3.05572 D24 -0.95810 -0.00011 -0.00004 -0.00008 -0.00013 -0.95823 D25 1.14970 -0.00012 -0.00004 -0.00021 -0.00026 1.14945 D26 1.08427 -0.00008 -0.00024 -0.00195 -0.00218 1.08208 D27 -1.07895 -0.00004 -0.00023 -0.00133 -0.00156 -1.08052 D28 -3.11238 -0.00008 -0.00022 -0.00190 -0.00213 -3.11450 D29 3.14124 0.00011 -0.00010 -0.00197 -0.00207 3.13917 D30 0.97802 0.00015 -0.00010 -0.00135 -0.00145 0.97657 D31 -1.05541 0.00012 -0.00009 -0.00192 -0.00201 -1.05742 D32 -1.14663 -0.00007 -0.00019 -0.00177 -0.00196 -1.14859 D33 2.97333 -0.00004 -0.00018 -0.00115 -0.00134 2.97199 D34 0.93991 -0.00007 -0.00018 -0.00172 -0.00190 0.93801 D35 3.11796 0.00004 0.00002 0.00223 0.00225 3.12021 D36 -1.07286 0.00004 0.00002 0.00233 0.00235 -1.07051 D37 1.01540 0.00003 0.00001 0.00231 0.00233 1.01773 D38 -0.99212 -0.00002 0.00002 0.00145 0.00147 -0.99065 D39 1.10025 -0.00002 0.00002 0.00155 0.00156 1.10182 D40 -3.09468 -0.00002 0.00001 0.00153 0.00155 -3.09313 D41 1.05724 0.00000 0.00001 0.00144 0.00145 1.05869 D42 -3.13358 0.00000 0.00001 0.00154 0.00155 -3.13203 D43 -1.04533 -0.00001 0.00000 0.00153 0.00153 -1.04380 D44 -3.03392 -0.00003 0.00004 0.00012 0.00016 -3.03375 D45 -0.96349 -0.00001 0.00004 0.00045 0.00049 -0.96300 D46 1.14376 -0.00004 0.00005 -0.00018 -0.00013 1.14363 D47 1.07632 0.00000 0.00006 0.00063 0.00069 1.07701 D48 -3.13644 0.00002 0.00005 0.00097 0.00102 -3.13543 D49 -1.02918 -0.00001 0.00006 0.00033 0.00039 -1.02879 D50 -0.99999 0.00002 0.00005 0.00103 0.00108 -0.99890 D51 1.07044 0.00003 0.00005 0.00137 0.00141 1.07185 D52 -3.10549 0.00000 0.00006 0.00073 0.00079 -3.10470 D53 1.09211 0.00000 -0.00001 0.00065 0.00064 1.09275 D54 -2.05997 -0.00001 -0.00001 0.00053 0.00052 -2.05945 D55 -3.08175 0.00001 -0.00002 0.00091 0.00090 -3.08086 D56 0.04935 0.00001 -0.00002 0.00080 0.00078 0.05013 D57 -0.99361 0.00000 -0.00002 0.00064 0.00061 -0.99299 D58 2.13750 0.00000 -0.00002 0.00052 0.00050 2.13799 D59 3.13271 0.00000 0.00000 0.00001 0.00001 3.13272 D60 -0.00662 -0.00001 0.00000 -0.00024 -0.00024 -0.00686 D61 0.00108 0.00000 0.00000 0.00012 0.00012 0.00120 D62 -3.13824 0.00000 0.00000 -0.00013 -0.00013 -3.13837 D63 -3.13042 0.00000 0.00000 -0.00005 -0.00005 -3.13048 D64 0.00940 0.00000 0.00000 0.00012 0.00012 0.00952 D65 0.00100 0.00000 0.00000 -0.00016 -0.00016 0.00084 D66 3.14083 0.00000 0.00000 0.00001 0.00001 3.14084 D67 -0.00235 0.00000 0.00000 -0.00004 -0.00004 -0.00238 D68 3.14138 0.00000 0.00000 0.00002 0.00002 3.14139 D69 3.13701 0.00001 0.00000 0.00021 0.00021 3.13722 D70 -0.00245 0.00001 0.00000 0.00026 0.00026 -0.00219 D71 0.00150 0.00000 0.00000 -0.00002 -0.00002 0.00148 D72 -3.13961 0.00000 0.00000 -0.00005 -0.00005 -3.13966 D73 3.14096 0.00000 0.00000 -0.00007 -0.00007 3.14089 D74 -0.00015 0.00000 0.00000 -0.00010 -0.00010 -0.00025 D75 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D76 -3.14107 0.00000 0.00000 -0.00016 -0.00016 -3.14122 D77 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14152 D78 0.00004 0.00000 0.00000 -0.00012 -0.00012 -0.00008 D79 -0.00182 0.00000 0.00000 0.00012 0.00012 -0.00171 D80 3.14152 0.00000 0.00000 -0.00005 -0.00006 3.14146 D81 3.13979 0.00001 0.00000 0.00025 0.00025 3.14004 D82 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.017095 0.001800 NO RMS Displacement 0.003919 0.001200 NO Predicted change in Energy=-1.124974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564619 0.553086 0.545258 2 6 0 0.563015 -0.102491 0.837578 3 6 0 1.569221 0.143537 1.942918 4 1 0 2.486005 0.523831 1.456816 5 6 0 1.946161 -1.204297 2.605412 6 1 0 2.263284 -1.936388 1.850631 7 1 0 2.765511 -1.088870 3.322147 8 1 0 1.090490 -1.638490 3.136332 9 14 0 1.159258 1.477724 3.265024 10 6 0 -0.404262 1.032482 4.236972 11 1 0 -0.623767 1.783911 5.004757 12 1 0 -1.273469 0.971201 3.573431 13 1 0 -0.309698 0.062260 4.738507 14 6 0 0.987075 3.199250 2.483685 15 1 0 0.863106 3.957235 3.266459 16 1 0 1.885369 3.464183 1.913007 17 1 0 0.133064 3.276830 1.803069 18 6 0 2.638822 1.555516 4.452029 19 6 0 3.910630 1.940846 3.984646 20 6 0 5.011859 2.016239 4.837967 21 6 0 4.867085 1.708254 6.192440 22 6 0 3.618379 1.324723 6.682088 23 6 0 2.521922 1.249724 5.819707 24 1 0 1.558969 0.948206 6.225064 25 1 0 3.496879 1.083561 7.735354 26 1 0 5.722358 1.767556 6.860841 27 1 0 5.981473 2.316669 4.448257 28 1 0 4.049379 2.190157 2.933691 29 6 0 -1.471631 0.215747 -0.605519 30 1 0 -2.486778 -0.022996 -0.259690 31 1 0 -1.568960 1.062048 -1.299499 32 1 0 -1.096777 -0.643444 -1.172293 33 1 0 -0.882241 1.395601 1.158361 34 1 0 0.826762 -0.942772 0.185963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336709 0.000000 3 C 2.583497 1.514846 0.000000 4 H 3.184038 2.115095 1.105175 0.000000 5 C 3.692783 2.500461 1.548431 2.144092 0.000000 6 H 3.987294 2.698216 2.194614 2.501475 1.098280 7 H 4.636475 3.463671 2.202774 2.481611 1.094700 8 H 3.775719 2.814568 2.197508 3.073088 1.096619 9 Si 3.350199 2.957208 1.922522 2.437167 2.871853 10 C 3.726162 3.712098 3.153973 4.042479 3.631756 11 H 4.626614 4.725711 4.107905 4.883274 4.614192 12 H 3.138012 3.465600 3.380013 4.337492 4.004481 13 H 4.229566 4.000752 3.369311 4.335723 3.353082 14 C 3.628696 3.713622 3.157326 3.234056 4.508424 15 H 4.586019 4.740348 4.098128 4.206765 5.315205 16 H 4.043225 3.953016 3.335796 3.035546 4.719939 17 H 3.080200 3.540741 3.449585 3.638025 4.900161 18 C 5.150704 4.485779 3.071379 3.171597 3.392099 19 C 5.812325 5.028498 3.589035 3.229151 3.956432 20 C 7.187856 6.346995 4.872379 4.476539 4.975405 21 C 7.920132 7.104814 5.602026 5.431256 5.466400 22 C 7.466832 6.747629 5.296601 5.406216 5.080506 23 C 6.150761 5.521541 4.142558 4.423011 4.084778 24 H 6.076671 5.578610 4.357106 4.876030 4.229073 25 H 8.274941 7.589044 6.176717 6.383980 5.827120 26 H 8.993753 8.148349 6.638671 6.420617 6.418742 27 H 7.822720 6.946152 5.519709 4.937741 5.663657 28 H 5.447348 4.669547 3.364740 2.720651 4.006696 29 C 1.503581 2.514674 3.968189 4.473368 4.899786 30 H 2.162061 3.242153 4.618479 5.289044 5.408811 31 H 2.161220 3.235516 4.604901 4.932513 5.721951 32 H 2.159828 2.662165 4.175096 4.594679 4.883143 33 H 1.089317 2.106169 2.862318 3.492011 4.105275 34 H 2.074277 1.095553 2.195040 2.553248 2.678653 6 7 8 9 10 6 H 0.000000 7 H 1.770841 0.000000 8 H 1.765564 1.772655 0.000000 9 Si 3.856883 3.028320 3.119629 0.000000 10 C 4.650227 3.922308 3.252658 1.894074 0.000000 11 H 5.667821 4.750921 4.259403 2.509900 1.096504 12 H 4.891905 4.540969 3.548217 2.503964 1.095246 13 H 4.353695 3.576044 2.723975 2.516450 1.096271 14 C 5.329564 4.717397 4.882661 1.898365 3.115240 15 H 6.220921 5.393090 5.601854 2.497134 3.332010 16 H 5.414137 4.846712 5.307130 2.510220 4.068955 17 H 5.631851 5.319466 5.182145 2.535186 3.354058 18 C 4.370548 2.878448 3.785507 1.898458 3.095185 19 C 4.722364 3.305962 4.635135 2.881387 4.416682 20 C 5.665872 4.121346 5.624033 4.196032 5.537449 21 C 6.238150 4.525384 5.899421 4.729789 5.662828 22 C 5.984489 4.223982 5.267185 4.212721 4.716528 23 C 5.096251 3.430184 4.194196 2.904350 3.333886 24 H 5.287022 3.745977 4.055950 3.033479 2.795333 25 H 6.728433 4.973002 5.860996 5.060009 5.240247 26 H 7.126472 5.424432 6.850351 5.816854 6.705258 27 H 6.217804 4.817492 6.425429 5.035636 6.517007 28 H 4.625098 3.542773 4.842998 2.995020 4.782643 29 C 4.961245 5.923003 4.899398 4.847191 5.025540 30 H 5.538738 6.446099 5.190340 5.288605 5.066644 31 H 5.796554 6.691316 5.834568 5.333932 5.657730 32 H 4.701041 5.942699 4.933407 5.410991 5.705125 33 H 4.634191 4.915350 4.124288 2.934704 3.136585 34 H 2.412880 3.689952 3.042738 3.930645 4.672015 11 12 13 14 15 11 H 0.000000 12 H 1.769549 0.000000 13 H 1.770200 1.764208 0.000000 14 C 3.309653 3.355861 4.075113 0.000000 15 H 3.155282 3.684505 4.325878 1.096652 0.000000 16 H 4.321805 4.353185 4.937089 1.096721 1.766340 17 H 3.612812 3.229310 4.375648 1.094802 1.771277 18 C 3.316950 4.052083 3.317476 3.050330 3.213564 19 C 4.650377 5.290008 4.680658 3.519040 3.724113 20 C 5.642878 6.495884 5.669823 4.810515 4.842443 21 C 5.618342 6.716313 5.623371 5.570675 5.445285 22 C 4.584767 5.806798 4.560823 5.297566 5.117438 23 C 3.293153 4.419087 3.255324 4.157578 4.074477 24 H 2.636643 3.879999 2.546894 4.403655 4.276894 25 H 4.992632 6.331702 4.951179 6.193165 5.930074 26 H 6.612005 7.770639 6.618008 6.605464 6.428577 27 H 6.650016 7.430328 6.689202 5.438980 5.503252 28 H 5.127635 5.497984 5.175602 3.255531 3.658638 29 C 5.886697 4.251305 5.471038 4.948707 5.868726 30 H 5.869423 4.141662 5.452423 5.475092 6.284719 31 H 6.415460 4.882727 6.248426 5.041173 5.928324 32 H 6.653701 5.015994 6.004587 5.698676 6.686547 33 H 3.874578 2.483090 3.863036 2.916157 3.748637 34 H 5.723601 4.421448 4.798675 4.739364 5.787991 16 17 18 19 20 16 H 0.000000 17 H 1.765718 0.000000 18 C 3.264557 4.032212 0.000000 19 C 3.273213 4.562252 1.408695 0.000000 20 C 4.519610 5.882375 2.447963 1.395187 0.000000 21 C 5.503405 6.643642 2.831523 2.417284 1.396572 22 C 5.506791 6.305789 2.446623 2.782303 2.412626 23 C 4.535564 5.094035 1.406314 2.402833 2.784088 24 H 5.003050 5.197089 2.162998 3.396338 3.871328 25 H 6.493385 7.163637 3.426256 3.869617 3.399986 26 H 6.487071 7.687599 3.918613 3.403657 2.158395 27 H 4.952004 6.490209 3.428219 2.155126 1.087328 28 H 2.710697 4.218612 2.167439 1.088997 2.140766 29 C 5.307048 4.212668 6.653539 7.281093 8.654996 30 H 5.999725 4.691205 7.138891 7.924513 9.293769 31 H 5.293660 4.174695 7.143459 7.662923 9.049097 32 H 5.940107 5.072853 7.100924 7.638502 8.972880 33 H 3.536692 2.232827 4.824075 5.590778 6.976038 34 H 4.850214 4.571793 5.265388 5.679391 6.921844 21 22 23 24 25 21 C 0.000000 22 C 1.395034 0.000000 23 C 2.418464 1.396976 0.000000 24 H 3.394462 2.142850 1.087431 0.000000 25 H 2.155989 1.087331 2.155888 2.460649 0.000000 26 H 1.087091 2.157494 3.405128 4.290612 2.487041 27 H 2.157360 3.399731 3.871400 4.958656 4.301019 28 H 3.394160 3.871074 3.398033 4.310187 4.958404 29 C 9.413774 8.958082 7.635516 7.508521 9.747274 30 H 9.935116 9.342247 7.979096 7.704760 10.047355 31 H 9.897950 9.522774 8.213017 8.149598 10.358174 32 H 9.764089 9.370042 8.097354 8.019178 10.170074 33 H 7.648167 7.125459 5.773886 5.641910 7.907648 34 H 7.709080 7.425247 6.278509 6.370452 8.260076 26 27 28 29 30 26 H 0.000000 27 H 2.487816 0.000000 28 H 4.289516 2.458231 0.000000 29 C 10.483707 9.246798 6.848785 0.000000 30 H 11.013535 9.967451 7.603755 1.098690 0.000000 31 H 10.965957 9.571823 7.124484 1.098775 1.760942 32 H 10.809475 9.510756 7.167380 1.095426 1.774797 33 H 8.733691 7.666965 5.301320 2.202432 2.568624 34 H 8.710151 7.440574 5.267876 2.692809 3.467585 31 32 33 34 31 H 0.000000 32 H 1.774216 0.000000 33 H 2.573698 3.104140 0.000000 34 H 3.459102 2.373702 3.055199 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2837128 0.3046630 0.2974149 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2003299138 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001147 0.000116 -0.000590 Rot= 1.000000 -0.000014 0.000066 -0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937807774 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516048 -0.000618315 0.000601135 2 6 0.000868879 0.000784593 -0.001000161 3 6 -0.000677442 0.000770705 0.000468677 4 1 0.000329596 -0.000914749 -0.000096812 5 6 0.000001572 -0.000024487 0.000007580 6 1 0.000006968 0.000007034 0.000001378 7 1 0.000002913 0.000002693 0.000003378 8 1 0.000004729 0.000001783 -0.000005367 9 14 -0.000000943 0.000004346 -0.000010646 10 6 0.000012238 0.000005030 0.000011562 11 1 -0.000002248 -0.000002391 0.000000490 12 1 -0.000003308 -0.000006033 -0.000001003 13 1 -0.000001838 -0.000003958 -0.000006662 14 6 -0.000007388 -0.000006266 0.000028144 15 1 -0.000001706 -0.000001495 -0.000003266 16 1 -0.000004597 0.000002792 -0.000000889 17 1 0.000004618 0.000004146 -0.000010194 18 6 0.000000081 -0.000001976 -0.000031048 19 6 -0.000002946 0.000003628 0.000025357 20 6 -0.000003709 0.000004911 -0.000015692 21 6 0.000000351 -0.000004455 0.000019372 22 6 0.000004285 0.000001426 -0.000009691 23 6 0.000005646 -0.000003099 0.000004821 24 1 0.000004968 -0.000005596 0.000009799 25 1 -0.000005580 -0.000004941 0.000000701 26 1 -0.000001442 -0.000001308 -0.000002280 27 1 -0.000004545 -0.000000494 -0.000003191 28 1 0.000001460 -0.000004542 0.000008588 29 6 0.000007386 0.000008643 0.000013492 30 1 -0.000004026 -0.000001868 -0.000002502 31 1 -0.000003582 0.000000551 -0.000004459 32 1 -0.000003786 0.000001413 -0.000003872 33 1 -0.000005893 -0.000003046 0.000002915 34 1 -0.000004664 0.000005326 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000161 RMS 0.000234604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767101 RMS 0.000092811 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 51 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.18D-06 DEPred=-1.12D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 9.1081D-01 3.2538D-02 Trust test= 1.05D+00 RLast= 1.08D-02 DXMaxT set to 5.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00034 0.00084 0.00125 0.00253 0.00305 Eigenvalues --- 0.00509 0.01130 0.01206 0.02010 0.02043 Eigenvalues --- 0.02092 0.02133 0.02166 0.02416 0.02505 Eigenvalues --- 0.02617 0.02668 0.02717 0.02775 0.02961 Eigenvalues --- 0.03294 0.03555 0.03809 0.04309 0.04611 Eigenvalues --- 0.04943 0.05147 0.05257 0.05336 0.05459 Eigenvalues --- 0.07015 0.07123 0.08276 0.08878 0.11530 Eigenvalues --- 0.11841 0.12243 0.12262 0.12388 0.13123 Eigenvalues --- 0.13200 0.14003 0.14138 0.14440 0.14606 Eigenvalues --- 0.14963 0.15014 0.15523 0.15704 0.15936 Eigenvalues --- 0.16021 0.16061 0.16151 0.16666 0.16879 Eigenvalues --- 0.17147 0.18208 0.18891 0.19215 0.19735 Eigenvalues --- 0.19878 0.21714 0.22070 0.22929 0.23396 Eigenvalues --- 0.27460 0.31695 0.32197 0.33427 0.33572 Eigenvalues --- 0.33751 0.33761 0.33897 0.33931 0.33974 Eigenvalues --- 0.34055 0.34116 0.34211 0.34361 0.34424 Eigenvalues --- 0.34667 0.35088 0.35135 0.35139 0.35146 Eigenvalues --- 0.35226 0.35580 0.35838 0.37588 0.41434 Eigenvalues --- 0.42119 0.45475 0.46255 0.48979 0.60085 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.02821223D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04916 -0.04916 Iteration 1 RMS(Cart)= 0.00121739 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52601 0.00001 0.00000 0.00000 0.00001 2.52602 R2 2.84136 0.00000 0.00000 0.00000 0.00000 2.84136 R3 2.05851 0.00000 0.00001 0.00000 0.00001 2.05852 R4 2.86264 0.00003 0.00001 0.00009 0.00011 2.86275 R5 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07028 R6 2.08848 0.00000 0.00000 -0.00001 -0.00002 2.08846 R7 2.92611 0.00002 0.00001 0.00006 0.00007 2.92618 R8 3.63304 0.00000 0.00001 0.00002 0.00002 3.63306 R9 2.07545 -0.00001 0.00000 -0.00001 -0.00001 2.07544 R10 2.06868 0.00001 0.00000 0.00000 0.00000 2.06869 R11 2.07231 0.00000 0.00000 -0.00002 -0.00001 2.07230 R12 3.57928 0.00000 0.00002 -0.00001 0.00001 3.57929 R13 3.58739 0.00000 -0.00001 -0.00002 -0.00003 3.58736 R14 3.58757 0.00000 0.00001 0.00000 0.00001 3.58757 R15 2.07209 0.00000 0.00000 0.00001 0.00001 2.07210 R16 2.06971 0.00000 0.00000 0.00001 0.00001 2.06972 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07237 -0.00001 0.00000 -0.00001 -0.00001 2.07236 R19 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R20 2.06888 0.00000 0.00000 0.00002 0.00002 2.06889 R21 2.66205 -0.00001 0.00000 -0.00002 -0.00002 2.66203 R22 2.65755 0.00001 0.00000 0.00002 0.00002 2.65757 R23 2.63652 -0.00001 0.00000 0.00000 0.00000 2.63652 R24 2.05791 -0.00001 0.00000 0.00000 0.00000 2.05790 R25 2.63914 0.00001 0.00000 0.00000 0.00001 2.63915 R26 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63623 -0.00001 0.00000 0.00000 -0.00001 2.63623 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63990 0.00000 0.00000 -0.00001 -0.00001 2.63989 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R32 2.07622 0.00000 0.00000 0.00000 0.00001 2.07623 R33 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 R34 2.07006 0.00000 0.00000 0.00001 0.00001 2.07006 A1 2.17271 0.00001 0.00001 0.00003 0.00003 2.17274 A2 2.09695 0.00000 -0.00001 0.00005 0.00003 2.09699 A3 2.01352 -0.00001 0.00001 -0.00007 -0.00006 2.01346 A4 2.26563 0.00000 -0.00005 0.00002 -0.00003 2.26560 A5 2.03665 0.00000 0.00002 -0.00004 -0.00002 2.03663 A6 1.98085 0.00000 0.00003 0.00002 0.00005 1.98090 A7 1.86079 0.00000 0.00001 0.00003 0.00004 1.86083 A8 1.90976 -0.00008 0.00000 0.00010 0.00010 1.90986 A9 2.06333 0.00008 -0.00007 -0.00007 -0.00014 2.06319 A10 1.86061 -0.00027 -0.00003 0.00005 0.00002 1.86063 A11 1.81375 0.00025 0.00004 -0.00004 -0.00001 1.81374 A12 1.94095 0.00000 0.00005 -0.00005 0.00000 1.94094 A13 1.93530 0.00000 -0.00001 0.00002 0.00001 1.93531 A14 1.95040 0.00000 0.00000 -0.00004 -0.00004 1.95036 A15 1.94104 0.00000 0.00001 -0.00001 0.00000 1.94104 A16 1.87982 0.00000 0.00000 -0.00001 -0.00002 1.87980 A17 1.86931 0.00000 0.00001 0.00003 0.00004 1.86935 A18 1.88471 0.00000 -0.00001 0.00001 0.00000 1.88471 A19 1.94527 0.00000 0.00000 0.00013 0.00013 1.94540 A20 1.94510 0.00000 -0.00002 -0.00013 -0.00016 1.94495 A21 1.86735 0.00000 0.00004 -0.00001 0.00003 1.86738 A22 1.92784 0.00000 -0.00001 0.00005 0.00004 1.92788 A23 1.90935 0.00000 -0.00002 -0.00009 -0.00011 1.90924 A24 1.86593 0.00000 0.00001 0.00005 0.00006 1.86600 A25 1.94279 0.00000 0.00000 -0.00003 -0.00003 1.94276 A26 1.93626 0.00000 0.00002 0.00008 0.00009 1.93635 A27 1.95153 0.00000 -0.00001 0.00003 0.00002 1.95155 A28 1.87936 0.00000 0.00000 -0.00004 -0.00004 1.87931 A29 1.87908 0.00000 0.00000 0.00000 0.00000 1.87909 A30 1.87141 0.00000 -0.00001 -0.00005 -0.00005 1.87136 A31 1.92119 0.00001 0.00002 0.00012 0.00014 1.92132 A32 1.93793 0.00000 0.00000 -0.00010 -0.00010 1.93783 A33 1.97239 0.00001 -0.00002 0.00003 0.00001 1.97240 A34 1.87239 0.00000 0.00000 -0.00003 -0.00002 1.87237 A35 1.88240 0.00000 0.00001 0.00002 0.00003 1.88244 A36 1.87373 -0.00001 -0.00001 -0.00004 -0.00006 1.87367 A37 2.10294 0.00001 0.00002 0.00001 0.00003 2.10297 A38 2.13457 0.00000 -0.00001 0.00004 0.00003 2.13460 A39 2.04563 -0.00002 -0.00001 -0.00005 -0.00006 2.04558 A40 2.12288 0.00001 0.00000 0.00005 0.00005 2.12293 A41 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A42 2.06839 -0.00001 0.00000 -0.00005 -0.00005 2.06834 A43 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A44 2.09391 -0.00001 0.00000 -0.00002 -0.00002 2.09388 A45 2.09553 0.00000 0.00000 0.00003 0.00003 2.09556 A46 2.08729 -0.00001 0.00000 -0.00003 -0.00004 2.08725 A47 2.09755 0.00000 0.00000 0.00001 0.00001 2.09756 A48 2.09835 0.00001 0.00000 0.00002 0.00003 2.09837 A49 2.09513 0.00000 0.00000 0.00003 0.00003 2.09516 A50 2.09554 0.00000 0.00000 0.00001 0.00001 2.09556 A51 2.09251 -0.00001 -0.00001 -0.00004 -0.00004 2.09247 A52 2.12168 0.00000 0.00001 0.00001 0.00002 2.12170 A53 2.09027 0.00001 0.00001 0.00003 0.00003 2.09031 A54 2.07123 -0.00001 -0.00001 -0.00004 -0.00005 2.07118 A55 1.94465 0.00000 0.00000 -0.00001 -0.00001 1.94464 A56 1.94338 0.00001 0.00002 0.00003 0.00005 1.94343 A57 1.94501 0.00000 0.00000 0.00004 0.00004 1.94505 A58 1.85910 0.00000 0.00000 -0.00001 -0.00002 1.85908 A59 1.88452 -0.00001 -0.00001 -0.00003 -0.00004 1.88448 A60 1.88351 -0.00001 0.00000 -0.00002 -0.00002 1.88349 D1 3.12362 0.00020 0.00009 0.00015 0.00023 3.12386 D2 -0.00449 -0.00020 -0.00003 0.00012 0.00009 -0.00441 D3 -0.01721 0.00020 0.00009 0.00005 0.00014 -0.01707 D4 3.13786 -0.00020 -0.00003 0.00002 -0.00001 3.13785 D5 2.11497 0.00000 0.00004 0.00002 0.00006 2.11503 D6 -2.09533 0.00000 0.00004 0.00001 0.00005 -2.09528 D7 0.00874 0.00000 0.00006 0.00003 0.00009 0.00883 D8 -1.02735 0.00000 0.00004 0.00011 0.00015 -1.02721 D9 1.04553 0.00000 0.00004 0.00010 0.00014 1.04567 D10 -3.13358 0.00000 0.00005 0.00013 0.00018 -3.13341 D11 -1.91987 -0.00077 0.00000 0.00000 0.00000 -1.91986 D12 2.35750 -0.00041 0.00003 -0.00012 -0.00009 2.35741 D13 0.11217 -0.00040 0.00002 -0.00008 -0.00006 0.11211 D14 1.20860 -0.00038 0.00012 0.00003 0.00015 1.20875 D15 -0.79722 -0.00002 0.00014 -0.00009 0.00006 -0.79716 D16 -3.04255 -0.00001 0.00013 -0.00005 0.00009 -3.04246 D17 0.91622 -0.00007 0.00005 0.00055 0.00059 0.91681 D18 3.01370 -0.00007 0.00004 0.00051 0.00056 3.01426 D19 -1.16180 -0.00007 0.00004 0.00049 0.00053 -1.16128 D20 -1.08972 0.00011 0.00005 0.00044 0.00049 -1.08923 D21 1.00777 0.00011 0.00004 0.00041 0.00045 1.00822 D22 3.11544 0.00011 0.00004 0.00039 0.00043 3.11587 D23 -3.05572 -0.00003 0.00000 0.00049 0.00049 -3.05523 D24 -0.95823 -0.00003 -0.00001 0.00046 0.00045 -0.95778 D25 1.14945 -0.00004 -0.00001 0.00044 0.00042 1.14987 D26 1.08208 -0.00009 -0.00011 -0.00073 -0.00084 1.08124 D27 -1.08052 -0.00009 -0.00008 -0.00079 -0.00087 -1.08139 D28 -3.11450 -0.00010 -0.00010 -0.00077 -0.00088 -3.11538 D29 3.13917 0.00014 -0.00010 -0.00077 -0.00087 3.13830 D30 0.97657 0.00014 -0.00007 -0.00083 -0.00090 0.97567 D31 -1.05742 0.00013 -0.00010 -0.00081 -0.00091 -1.05833 D32 -1.14859 -0.00005 -0.00010 -0.00076 -0.00086 -1.14945 D33 2.97199 -0.00005 -0.00007 -0.00082 -0.00089 2.97111 D34 0.93801 -0.00005 -0.00009 -0.00080 -0.00089 0.93711 D35 3.12021 0.00000 0.00011 -0.00074 -0.00063 3.11958 D36 -1.07051 0.00000 0.00012 -0.00076 -0.00064 -1.07116 D37 1.01773 0.00000 0.00011 -0.00074 -0.00063 1.01709 D38 -0.99065 0.00000 0.00007 -0.00079 -0.00071 -0.99136 D39 1.10182 0.00000 0.00008 -0.00080 -0.00073 1.10109 D40 -3.09313 0.00000 0.00008 -0.00079 -0.00071 -3.09384 D41 1.05869 0.00000 0.00007 -0.00075 -0.00068 1.05801 D42 -3.13203 0.00000 0.00008 -0.00077 -0.00069 -3.13272 D43 -1.04380 0.00000 0.00008 -0.00075 -0.00068 -1.04447 D44 -3.03375 0.00000 0.00001 -0.00190 -0.00189 -3.03564 D45 -0.96300 0.00000 0.00002 -0.00192 -0.00190 -0.96490 D46 1.14363 -0.00001 -0.00001 -0.00203 -0.00204 1.14159 D47 1.07701 0.00000 0.00003 -0.00201 -0.00198 1.07503 D48 -3.13543 0.00000 0.00005 -0.00203 -0.00198 -3.13741 D49 -1.02879 -0.00001 0.00002 -0.00214 -0.00212 -1.03092 D50 -0.99890 0.00000 0.00005 -0.00196 -0.00190 -1.00081 D51 1.07185 0.00000 0.00007 -0.00198 -0.00191 1.06994 D52 -3.10470 0.00000 0.00004 -0.00209 -0.00205 -3.10675 D53 1.09275 0.00000 0.00003 -0.00070 -0.00066 1.09209 D54 -2.05945 0.00000 0.00003 -0.00072 -0.00070 -2.06014 D55 -3.08086 0.00000 0.00004 -0.00059 -0.00055 -3.08141 D56 0.05013 0.00000 0.00004 -0.00062 -0.00058 0.04955 D57 -0.99299 0.00000 0.00003 -0.00056 -0.00053 -0.99352 D58 2.13799 0.00000 0.00002 -0.00059 -0.00056 2.13743 D59 3.13272 0.00000 0.00000 -0.00003 -0.00003 3.13269 D60 -0.00686 0.00000 -0.00001 -0.00010 -0.00011 -0.00697 D61 0.00120 0.00000 0.00001 0.00000 0.00000 0.00121 D62 -3.13837 0.00000 -0.00001 -0.00007 -0.00008 -3.13845 D63 -3.13048 0.00000 0.00000 0.00006 0.00006 -3.13041 D64 0.00952 0.00000 0.00001 0.00005 0.00005 0.00958 D65 0.00084 0.00000 -0.00001 0.00004 0.00003 0.00087 D66 3.14084 0.00000 0.00000 0.00002 0.00002 3.14086 D67 -0.00238 0.00000 0.00000 -0.00003 -0.00003 -0.00241 D68 3.14139 0.00000 0.00000 -0.00006 -0.00006 3.14134 D69 3.13722 0.00000 0.00001 0.00004 0.00005 3.13727 D70 -0.00219 0.00000 0.00001 0.00001 0.00002 -0.00217 D71 0.00148 0.00000 0.00000 0.00002 0.00002 0.00150 D72 -3.13966 0.00000 0.00000 0.00001 0.00000 -3.13966 D73 3.14089 0.00000 0.00000 0.00006 0.00005 3.14094 D74 -0.00025 0.00000 -0.00001 0.00004 0.00004 -0.00022 D75 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D76 -3.14122 0.00000 -0.00001 0.00000 0.00000 -3.14123 D77 -3.14152 0.00000 0.00000 0.00003 0.00003 -3.14150 D78 -0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00007 D79 -0.00171 0.00000 0.00001 -0.00004 -0.00004 -0.00174 D80 3.14146 0.00000 0.00000 -0.00003 -0.00003 3.14143 D81 3.14004 0.00000 0.00001 -0.00003 -0.00002 3.14001 D82 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003859 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-4.563104D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565153 0.552775 0.545756 2 6 0 0.562949 -0.102309 0.837389 3 6 0 1.569620 0.144066 1.942306 4 1 0 2.485984 0.524889 1.455847 5 6 0 1.947570 -1.203622 2.604609 6 1 0 2.265261 -1.935361 1.849734 7 1 0 2.766846 -1.087657 3.321345 8 1 0 1.092238 -1.638511 3.135492 9 14 0 1.159462 1.477981 3.264645 10 6 0 -0.404240 1.032797 4.236333 11 1 0 -0.623355 1.783828 5.004624 12 1 0 -1.273556 0.972350 3.572852 13 1 0 -0.310130 0.062198 4.737221 14 6 0 0.987614 3.199568 2.483409 15 1 0 0.861587 3.957372 3.266022 16 1 0 1.886887 3.465168 1.914583 17 1 0 0.134962 3.276699 1.801026 18 6 0 2.638753 1.555428 4.452018 19 6 0 3.910872 1.940017 3.984897 20 6 0 5.011925 2.015186 4.838468 21 6 0 4.866662 1.707738 6.193015 22 6 0 3.617639 1.324949 6.682424 23 6 0 2.521382 1.250137 5.819779 24 1 0 1.558214 0.949166 6.225031 25 1 0 3.495704 1.084195 7.735734 26 1 0 5.721783 1.766866 6.861621 27 1 0 5.981770 2.314995 4.448867 28 1 0 4.050068 2.188859 2.933892 29 6 0 -1.472774 0.215042 -0.604426 30 1 0 -2.487612 -0.024055 -0.257924 31 1 0 -1.570888 1.061245 -1.298418 32 1 0 -1.098013 -0.644062 -1.171402 33 1 0 -0.882827 1.395131 1.159064 34 1 0 0.826669 -0.942437 0.185580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336712 0.000000 3 C 2.583534 1.514901 0.000000 4 H 3.184099 2.115167 1.105166 0.000000 5 C 3.692910 2.500627 1.548469 2.144131 0.000000 6 H 3.987784 2.698664 2.194653 2.501339 1.098274 7 H 4.636500 3.463829 2.202781 2.481788 1.094702 8 H 3.775634 2.814487 2.197536 3.073115 1.096612 9 Si 3.350024 2.957146 1.922535 2.437169 2.871891 10 C 3.725141 3.711703 3.154128 4.042581 3.632506 11 H 4.626055 4.725535 4.108011 4.883311 4.614606 12 H 3.137066 3.465602 3.380589 4.337749 4.005995 13 H 4.227775 3.999752 3.369230 4.335868 3.353736 14 C 3.629201 3.713773 3.157154 3.233404 4.508247 15 H 4.585490 4.740090 4.098151 4.206820 5.315326 16 H 4.045767 3.954751 3.336338 3.035555 4.719897 17 H 3.079875 3.539698 3.448419 3.635782 4.899446 18 C 5.150652 4.485822 3.071424 3.172126 3.391609 19 C 5.812653 5.028567 3.588744 3.229394 3.955024 20 C 7.188172 6.347110 4.872198 4.476994 4.974045 21 C 7.920233 7.104994 5.602150 5.432082 5.465691 22 C 7.466639 6.747787 5.296942 5.407203 5.080490 23 C 6.150475 5.521665 4.142952 4.423928 4.085035 24 H 6.076181 5.578784 4.357758 4.877077 4.230077 25 H 8.274585 7.589204 6.177173 6.385087 5.827458 26 H 8.993872 8.148543 6.638795 6.421471 6.417993 27 H 7.823165 6.946204 5.519317 4.937931 5.661866 28 H 5.447957 4.669558 3.364082 2.720252 4.004729 29 C 1.503581 2.514698 3.968253 4.473533 4.899925 30 H 2.162055 3.242184 4.618485 5.289141 5.408910 31 H 2.161255 3.235551 4.605029 4.932734 5.722132 32 H 2.159859 2.662242 4.175234 4.594989 4.883333 33 H 1.089324 2.106197 2.862363 3.492032 4.105394 34 H 2.074260 1.095545 2.195119 2.553420 2.678869 6 7 8 9 10 6 H 0.000000 7 H 1.770827 0.000000 8 H 1.765581 1.772651 0.000000 9 Si 3.856899 3.028101 3.119891 0.000000 10 C 4.651027 3.922921 3.253795 1.894077 0.000000 11 H 5.668315 4.751033 4.260201 2.509881 1.096508 12 H 4.893582 4.542217 3.550332 2.504042 1.095250 13 H 4.354361 3.576962 2.724809 2.516470 1.096270 14 C 5.329298 4.716789 4.882946 1.898348 3.115268 15 H 6.220971 5.393088 5.602155 2.497221 3.331210 16 H 5.414157 4.845774 5.307507 2.510126 4.068933 17 H 5.630819 5.318439 5.182322 2.535186 3.355079 18 C 4.370010 2.877626 3.784996 1.898461 3.095071 19 C 4.720753 3.303923 4.633794 2.881406 4.416611 20 C 5.664231 4.119427 5.622595 4.196067 5.537372 21 C 6.237271 4.524373 5.898483 4.729849 5.662734 22 C 5.984434 4.223905 5.266922 4.212751 4.716378 23 C 5.096494 3.430409 4.194298 2.904385 3.333737 24 H 5.288065 3.747110 4.056902 3.033568 2.795199 25 H 6.728797 4.973430 5.861058 5.060013 5.240039 26 H 7.125520 5.423422 6.849329 5.816912 6.705158 27 H 6.215582 4.815090 6.423604 5.035637 6.516926 28 H 4.622783 3.540104 4.841297 2.995055 4.782645 29 C 4.961858 5.923097 4.899176 4.846998 5.024284 30 H 5.539414 6.446064 5.190093 5.288265 5.065147 31 H 5.797115 6.691482 5.834422 5.333856 5.656443 32 H 4.701736 5.942952 4.933098 5.410894 5.704101 33 H 4.634615 4.915263 4.124334 2.934498 3.135270 34 H 2.413474 3.690312 3.042537 3.930625 4.671754 11 12 13 14 15 11 H 0.000000 12 H 1.769529 0.000000 13 H 1.770205 1.764177 0.000000 14 C 3.309994 3.355633 4.075156 0.000000 15 H 3.154692 3.682844 4.325475 1.096646 0.000000 16 H 4.321640 4.353436 4.937042 1.096722 1.766322 17 H 3.614795 3.230064 4.376341 1.094811 1.771302 18 C 3.316457 4.052046 3.317678 3.050389 3.214692 19 C 4.650102 5.290033 4.680711 3.519428 3.726211 20 C 5.642474 6.495888 5.669981 4.810835 4.844582 21 C 5.617682 6.716273 5.623728 5.570794 5.446905 22 C 4.583842 5.806682 4.561330 5.297448 5.118328 23 C 3.292214 4.418983 3.255856 4.157414 4.075012 24 H 2.635393 3.879885 2.547744 4.403365 4.276720 25 H 4.991502 6.331504 4.951761 6.192918 5.930603 26 H 6.611315 7.770587 6.618379 6.605583 6.430253 27 H 6.649713 7.430334 6.689265 5.439402 5.505707 28 H 5.127656 5.498103 5.175521 3.256239 3.661197 29 C 5.885919 4.250041 5.468847 4.949306 5.868104 30 H 5.868416 4.140241 5.449801 5.475750 6.283875 31 H 6.414693 4.881145 6.246322 5.041882 5.927782 32 H 6.653063 5.015131 6.002615 5.699208 6.686102 33 H 3.873854 2.481489 3.861075 2.916922 3.747977 34 H 5.723485 4.421647 4.797816 4.739423 5.787787 16 17 18 19 20 16 H 0.000000 17 H 1.765689 0.000000 18 C 3.263585 4.032307 0.000000 19 C 3.272431 4.562182 1.408686 0.000000 20 C 4.518563 5.882366 2.447992 1.395188 0.000000 21 C 5.502054 6.643808 2.831580 2.417286 1.396576 22 C 5.505302 6.306061 2.446641 2.782256 2.412600 23 C 4.534259 5.094343 1.406325 2.402792 2.784075 24 H 5.001825 5.197583 2.163029 3.396320 3.871315 25 H 6.491774 7.163967 3.426254 3.869570 3.399974 26 H 6.485664 7.687768 3.918669 3.403662 2.158404 27 H 4.951117 6.490077 3.428224 2.155110 1.087325 28 H 2.710592 4.218393 2.167430 1.088995 2.140733 29 C 5.309995 4.212453 6.653488 7.281556 8.655456 30 H 6.002558 4.691710 7.138482 7.924626 9.293802 31 H 5.297021 4.174293 7.143725 7.663899 9.050127 32 H 5.942955 5.072271 7.100988 7.638967 8.973376 33 H 3.539376 2.233453 4.823978 5.591224 6.976430 34 H 4.851855 4.570474 5.265499 5.679407 6.921941 21 22 23 24 25 21 C 0.000000 22 C 1.395030 0.000000 23 C 2.418479 1.396972 0.000000 24 H 3.394450 2.142814 1.087431 0.000000 25 H 2.155995 1.087333 2.155858 2.460554 0.000000 26 H 1.087088 2.157504 3.405144 4.290593 2.487075 27 H 2.157378 3.399719 3.871383 4.958640 4.301034 28 H 3.394139 3.871024 3.398003 4.310194 4.958355 29 C 9.413914 8.957811 7.635124 7.507816 9.746767 30 H 9.934740 9.341431 7.978224 7.703542 10.046236 31 H 9.898564 9.522825 8.212861 8.148995 10.357934 32 H 9.764371 9.370003 8.097199 8.018799 10.169866 33 H 7.648203 7.125070 5.773381 5.641062 7.907010 34 H 7.709361 7.425601 6.278825 6.370894 8.260498 26 27 28 29 30 26 H 0.000000 27 H 2.487855 0.000000 28 H 4.289494 2.458156 0.000000 29 C 10.483876 9.247475 6.849630 0.000000 30 H 11.013150 9.967721 7.604337 1.098693 0.000000 31 H 10.966639 9.573182 7.125947 1.098777 1.760933 32 H 10.809794 9.511402 7.168098 1.095430 1.774778 33 H 8.733740 7.667571 5.302214 2.202395 2.568516 34 H 8.710453 7.440534 5.267688 2.692824 3.467647 31 32 33 34 31 H 0.000000 32 H 1.774209 0.000000 33 H 2.573738 3.104140 0.000000 34 H 3.459085 2.373779 3.055203 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2838612 0.3046792 0.2973987 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2041661850 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000027 0.000044 -0.000063 Rot= 1.000000 0.000006 0.000011 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937807827 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519199 -0.000614628 0.000602417 2 6 0.000882256 0.000778990 -0.000976956 3 6 -0.000698509 0.000765578 0.000471286 4 1 0.000333160 -0.000916120 -0.000100007 5 6 0.000000742 -0.000007621 -0.000008313 6 1 0.000001569 0.000003142 -0.000003406 7 1 0.000000407 0.000001000 -0.000000566 8 1 0.000002483 0.000001318 -0.000004016 9 14 -0.000000216 0.000002853 -0.000006400 10 6 0.000000122 0.000002896 0.000007714 11 1 -0.000000436 -0.000003719 -0.000000552 12 1 0.000002167 -0.000004295 0.000000995 13 1 0.000002603 -0.000004245 -0.000003941 14 6 -0.000008226 -0.000003325 0.000013769 15 1 -0.000000935 -0.000001163 0.000001079 16 1 -0.000002766 0.000002010 0.000001111 17 1 0.000004080 0.000001629 -0.000002249 18 6 0.000003356 0.000002271 -0.000014810 19 6 0.000005915 0.000004367 0.000013995 20 6 -0.000007815 0.000001486 -0.000010924 21 6 -0.000000871 -0.000002882 0.000009402 22 6 0.000002980 -0.000001349 -0.000002365 23 6 -0.000000723 -0.000000785 -0.000000321 24 1 0.000003658 -0.000005357 0.000005568 25 1 -0.000002770 -0.000004782 0.000000731 26 1 -0.000001196 -0.000001145 -0.000000862 27 1 -0.000002316 0.000001338 -0.000001569 28 1 -0.000000791 -0.000002262 0.000005837 29 6 0.000006318 0.000003620 0.000005098 30 1 -0.000001801 -0.000000487 -0.000000682 31 1 -0.000001741 0.000001796 -0.000001793 32 1 -0.000000703 0.000003654 -0.000001487 33 1 -0.000001184 -0.000004959 0.000001603 34 1 0.000000380 0.000001175 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976956 RMS 0.000234480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766729 RMS 0.000092640 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 51 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.27D-08 DEPred=-4.56D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.15D-03 DXMaxT set to 5.42D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00035 0.00072 0.00123 0.00254 0.00291 Eigenvalues --- 0.00559 0.01126 0.01201 0.02004 0.02024 Eigenvalues --- 0.02086 0.02134 0.02166 0.02416 0.02503 Eigenvalues --- 0.02585 0.02649 0.02712 0.02774 0.02950 Eigenvalues --- 0.03311 0.03556 0.03824 0.04312 0.04632 Eigenvalues --- 0.04958 0.05054 0.05259 0.05276 0.05508 Eigenvalues --- 0.07020 0.07120 0.08282 0.08903 0.11528 Eigenvalues --- 0.11801 0.12034 0.12254 0.12594 0.13106 Eigenvalues --- 0.13200 0.14000 0.14104 0.14416 0.14611 Eigenvalues --- 0.14846 0.14984 0.15414 0.15709 0.15954 Eigenvalues --- 0.16021 0.16060 0.16151 0.16667 0.16888 Eigenvalues --- 0.17147 0.18183 0.18891 0.19270 0.19718 Eigenvalues --- 0.19890 0.21545 0.22061 0.22770 0.24225 Eigenvalues --- 0.28011 0.31788 0.32249 0.33435 0.33575 Eigenvalues --- 0.33748 0.33759 0.33881 0.33951 0.33972 Eigenvalues --- 0.34054 0.34121 0.34226 0.34382 0.34508 Eigenvalues --- 0.34671 0.35091 0.35127 0.35138 0.35148 Eigenvalues --- 0.35225 0.35568 0.35830 0.37624 0.41433 Eigenvalues --- 0.42109 0.45443 0.46194 0.48637 0.60067 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.05862836D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16782 -0.16156 -0.00626 Iteration 1 RMS(Cart)= 0.00059112 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52602 0.00000 0.00000 0.00000 0.00000 2.52602 R2 2.84136 0.00000 0.00000 -0.00001 -0.00001 2.84134 R3 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R4 2.86275 0.00000 0.00002 0.00000 0.00002 2.86276 R5 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R6 2.08846 0.00000 0.00000 0.00001 0.00000 2.08846 R7 2.92618 0.00000 0.00001 0.00000 0.00001 2.92619 R8 3.63306 0.00000 0.00001 -0.00001 -0.00001 3.63306 R9 2.07544 0.00000 0.00000 0.00000 -0.00001 2.07543 R10 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 R11 2.07230 0.00000 0.00000 0.00000 -0.00001 2.07229 R12 3.57929 0.00000 0.00000 0.00000 0.00000 3.57929 R13 3.58736 0.00000 -0.00001 -0.00003 -0.00004 3.58732 R14 3.58757 0.00000 0.00000 0.00000 0.00001 3.58758 R15 2.07210 0.00000 0.00000 -0.00001 -0.00001 2.07209 R16 2.06972 0.00000 0.00000 0.00000 0.00000 2.06973 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07236 0.00000 0.00000 0.00000 -0.00001 2.07236 R19 2.07250 0.00000 0.00000 0.00001 0.00001 2.07251 R20 2.06889 0.00000 0.00000 -0.00001 0.00000 2.06889 R21 2.66203 0.00000 0.00000 -0.00001 -0.00001 2.66202 R22 2.65757 0.00001 0.00000 0.00001 0.00001 2.65758 R23 2.63652 -0.00001 0.00000 -0.00002 -0.00001 2.63651 R24 2.05790 -0.00001 0.00000 -0.00001 -0.00001 2.05789 R25 2.63915 0.00001 0.00000 0.00001 0.00001 2.63915 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63623 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63989 0.00000 0.00000 0.00000 0.00000 2.63989 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R32 2.07623 0.00000 0.00000 0.00001 0.00001 2.07624 R33 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R34 2.07006 0.00000 0.00000 0.00000 0.00000 2.07007 A1 2.17274 0.00000 0.00001 0.00000 0.00000 2.17275 A2 2.09699 0.00000 0.00000 0.00000 0.00001 2.09699 A3 2.01346 0.00000 -0.00001 0.00000 -0.00001 2.01345 A4 2.26560 0.00001 -0.00001 0.00002 0.00001 2.26561 A5 2.03663 0.00000 0.00000 0.00000 0.00000 2.03662 A6 1.98090 0.00000 0.00001 -0.00002 -0.00001 1.98089 A7 1.86083 0.00000 0.00001 0.00001 0.00002 1.86085 A8 1.90986 -0.00010 0.00002 -0.00008 -0.00006 1.90980 A9 2.06319 0.00009 -0.00003 0.00003 0.00000 2.06319 A10 1.86063 -0.00027 0.00000 0.00001 0.00001 1.86064 A11 1.81374 0.00025 0.00000 -0.00003 -0.00003 1.81372 A12 1.94094 0.00001 0.00001 0.00006 0.00006 1.94101 A13 1.93531 0.00000 0.00000 -0.00001 -0.00001 1.93530 A14 1.95036 0.00000 -0.00001 0.00002 0.00001 1.95037 A15 1.94104 0.00000 0.00000 -0.00002 -0.00002 1.94101 A16 1.87980 0.00000 0.00000 0.00001 0.00001 1.87981 A17 1.86935 0.00000 0.00001 0.00001 0.00002 1.86937 A18 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A19 1.94540 0.00000 0.00002 -0.00003 -0.00001 1.94540 A20 1.94495 0.00000 -0.00003 0.00001 -0.00002 1.94493 A21 1.86738 0.00000 0.00001 0.00004 0.00005 1.86743 A22 1.92788 0.00000 0.00001 0.00004 0.00005 1.92793 A23 1.90924 0.00000 -0.00002 -0.00004 -0.00006 1.90918 A24 1.86600 0.00000 0.00001 -0.00003 -0.00002 1.86598 A25 1.94276 0.00000 -0.00001 0.00003 0.00003 1.94278 A26 1.93635 0.00000 0.00002 0.00000 0.00002 1.93637 A27 1.95155 0.00000 0.00000 -0.00004 -0.00004 1.95151 A28 1.87931 0.00000 -0.00001 0.00002 0.00001 1.87933 A29 1.87909 0.00000 0.00000 0.00002 0.00002 1.87911 A30 1.87136 0.00000 -0.00001 -0.00003 -0.00004 1.87132 A31 1.92132 0.00000 0.00003 0.00002 0.00005 1.92137 A32 1.93783 0.00000 -0.00002 -0.00002 -0.00004 1.93779 A33 1.97240 0.00000 0.00000 0.00005 0.00005 1.97245 A34 1.87237 0.00000 0.00000 -0.00002 -0.00002 1.87234 A35 1.88244 0.00000 0.00001 0.00002 0.00003 1.88247 A36 1.87367 0.00000 -0.00001 -0.00006 -0.00007 1.87360 A37 2.10297 0.00001 0.00001 0.00005 0.00006 2.10302 A38 2.13460 0.00000 0.00000 -0.00002 -0.00002 2.13457 A39 2.04558 -0.00001 -0.00001 -0.00002 -0.00004 2.04554 A40 2.12293 0.00001 0.00001 0.00002 0.00003 2.12296 A41 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A42 2.06834 0.00000 -0.00001 -0.00002 -0.00003 2.06831 A43 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A44 2.09388 0.00000 0.00000 -0.00002 -0.00003 2.09386 A45 2.09556 0.00000 0.00000 0.00002 0.00002 2.09558 A46 2.08725 0.00000 -0.00001 -0.00001 -0.00002 2.08723 A47 2.09756 0.00000 0.00000 0.00000 0.00001 2.09757 A48 2.09837 0.00000 0.00000 0.00001 0.00002 2.09839 A49 2.09516 0.00000 0.00001 0.00000 0.00001 2.09517 A50 2.09556 0.00000 0.00000 0.00002 0.00002 2.09558 A51 2.09247 0.00000 -0.00001 -0.00003 -0.00003 2.09243 A52 2.12170 0.00000 0.00000 0.00001 0.00002 2.12172 A53 2.09031 0.00001 0.00001 0.00003 0.00004 2.09034 A54 2.07118 -0.00001 -0.00001 -0.00004 -0.00005 2.07112 A55 1.94464 0.00000 0.00000 0.00000 0.00000 1.94464 A56 1.94343 0.00000 0.00001 0.00002 0.00003 1.94346 A57 1.94505 0.00000 0.00001 0.00001 0.00001 1.94506 A58 1.85908 0.00000 0.00000 -0.00001 -0.00001 1.85907 A59 1.88448 0.00000 -0.00001 -0.00001 -0.00002 1.88446 A60 1.88349 0.00000 0.00000 -0.00001 -0.00001 1.88348 D1 3.12386 0.00020 0.00005 0.00003 0.00008 3.12394 D2 -0.00441 -0.00020 0.00001 0.00003 0.00004 -0.00437 D3 -0.01707 0.00020 0.00004 -0.00006 -0.00002 -0.01709 D4 3.13785 -0.00020 0.00000 -0.00005 -0.00006 3.13780 D5 2.11503 0.00000 0.00001 -0.00008 -0.00006 2.11496 D6 -2.09528 0.00000 0.00001 -0.00007 -0.00006 -2.09534 D7 0.00883 0.00000 0.00002 -0.00007 -0.00004 0.00878 D8 -1.02721 0.00000 0.00003 0.00000 0.00003 -1.02718 D9 1.04567 0.00000 0.00003 0.00001 0.00004 1.04571 D10 -3.13341 0.00000 0.00004 0.00002 0.00005 -3.13336 D11 -1.91986 -0.00077 0.00000 0.00000 0.00000 -1.91986 D12 2.35741 -0.00040 -0.00001 0.00002 0.00001 2.35742 D13 0.11211 -0.00040 -0.00001 -0.00001 -0.00002 0.11209 D14 1.20875 -0.00038 0.00004 0.00000 0.00004 1.20878 D15 -0.79716 -0.00001 0.00003 0.00001 0.00004 -0.79712 D16 -3.04246 -0.00001 0.00003 -0.00002 0.00001 -3.04245 D17 0.91681 -0.00008 0.00011 0.00009 0.00019 0.91700 D18 3.01426 -0.00008 0.00010 0.00010 0.00020 3.01446 D19 -1.16128 -0.00008 0.00009 0.00010 0.00019 -1.16109 D20 -1.08923 0.00012 0.00009 0.00011 0.00020 -1.08904 D21 1.00822 0.00012 0.00008 0.00012 0.00020 1.00842 D22 3.11587 0.00012 0.00008 0.00012 0.00019 3.11606 D23 -3.05523 -0.00003 0.00008 0.00011 0.00019 -3.05504 D24 -0.95778 -0.00003 0.00007 0.00012 0.00020 -0.95758 D25 1.14987 -0.00003 0.00007 0.00012 0.00019 1.15006 D26 1.08124 -0.00009 -0.00015 0.00008 -0.00007 1.08117 D27 -1.08139 -0.00009 -0.00016 0.00004 -0.00012 -1.08150 D28 -3.11538 -0.00010 -0.00016 0.00004 -0.00012 -3.11550 D29 3.13830 0.00014 -0.00016 0.00009 -0.00007 3.13823 D30 0.97567 0.00014 -0.00016 0.00004 -0.00012 0.97555 D31 -1.05833 0.00014 -0.00016 0.00005 -0.00012 -1.05844 D32 -1.14945 -0.00004 -0.00016 0.00012 -0.00004 -1.14949 D33 2.97111 -0.00004 -0.00016 0.00007 -0.00009 2.97102 D34 0.93711 -0.00004 -0.00016 0.00007 -0.00009 0.93702 D35 3.11958 0.00000 -0.00009 -0.00004 -0.00014 3.11944 D36 -1.07116 0.00000 -0.00009 0.00000 -0.00009 -1.07125 D37 1.01709 0.00000 -0.00009 -0.00006 -0.00016 1.01694 D38 -0.99136 0.00000 -0.00011 -0.00001 -0.00013 -0.99148 D39 1.10109 0.00000 -0.00011 0.00003 -0.00008 1.10101 D40 -3.09384 0.00000 -0.00011 -0.00004 -0.00015 -3.09399 D41 1.05801 0.00000 -0.00011 -0.00005 -0.00016 1.05785 D42 -3.13272 0.00000 -0.00011 -0.00001 -0.00011 -3.13284 D43 -1.04447 0.00000 -0.00010 -0.00007 -0.00018 -1.04465 D44 -3.03564 0.00000 -0.00032 -0.00063 -0.00094 -3.03659 D45 -0.96490 0.00000 -0.00032 -0.00065 -0.00097 -0.96586 D46 1.14159 0.00000 -0.00034 -0.00071 -0.00105 1.14054 D47 1.07503 0.00000 -0.00033 -0.00063 -0.00096 1.07407 D48 -3.13741 0.00000 -0.00033 -0.00066 -0.00098 -3.13839 D49 -1.03092 0.00000 -0.00035 -0.00071 -0.00106 -1.03198 D50 -1.00081 0.00000 -0.00031 -0.00059 -0.00090 -1.00171 D51 1.06994 0.00000 -0.00031 -0.00061 -0.00092 1.06902 D52 -3.10675 0.00000 -0.00034 -0.00066 -0.00100 -3.10776 D53 1.09209 0.00000 -0.00011 0.00091 0.00080 1.09289 D54 -2.06014 0.00000 -0.00011 0.00095 0.00084 -2.05931 D55 -3.08141 0.00000 -0.00009 0.00088 0.00079 -3.08062 D56 0.04955 0.00000 -0.00009 0.00092 0.00083 0.05037 D57 -0.99352 0.00000 -0.00008 0.00089 0.00080 -0.99272 D58 2.13743 0.00000 -0.00009 0.00093 0.00084 2.13827 D59 3.13269 0.00000 0.00000 0.00004 0.00003 3.13272 D60 -0.00697 0.00000 -0.00002 0.00001 -0.00001 -0.00698 D61 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D62 -3.13845 0.00000 -0.00001 -0.00003 -0.00004 -3.13850 D63 -3.13041 0.00000 0.00001 -0.00004 -0.00003 -3.13045 D64 0.00958 0.00000 0.00001 -0.00003 -0.00002 0.00956 D65 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D66 3.14086 0.00000 0.00000 0.00001 0.00001 3.14088 D67 -0.00241 0.00000 0.00000 0.00000 -0.00001 -0.00241 D68 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14132 D69 3.13727 0.00000 0.00001 0.00003 0.00004 3.13731 D70 -0.00217 0.00000 0.00001 0.00003 0.00003 -0.00214 D71 0.00150 0.00000 0.00000 0.00001 0.00001 0.00152 D72 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13965 D73 3.14094 0.00000 0.00001 0.00001 0.00002 3.14096 D74 -0.00022 0.00000 0.00001 0.00001 0.00001 -0.00020 D75 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D76 -3.14123 0.00000 0.00000 0.00000 -0.00001 -3.14123 D77 -3.14150 0.00000 0.00000 -0.00001 0.00000 -3.14150 D78 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D79 -0.00174 0.00000 -0.00001 0.00001 0.00000 -0.00174 D80 3.14143 0.00000 -0.00001 0.00000 -0.00001 3.14142 D81 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D82 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002639 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-8.299431D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565278 0.552680 0.545822 2 6 0 0.562807 -0.102431 0.837465 3 6 0 1.569571 0.144003 1.942295 4 1 0 2.485936 0.524720 1.455752 5 6 0 1.947430 -1.203689 2.604654 6 1 0 2.265188 -1.935431 1.849815 7 1 0 2.766625 -1.087742 3.321488 8 1 0 1.092022 -1.638535 3.135444 9 14 0 1.159596 1.478110 3.264492 10 6 0 -0.404151 1.033217 4.236239 11 1 0 -0.623114 1.784268 5.004549 12 1 0 -1.273510 0.972891 3.572800 13 1 0 -0.310173 0.062581 4.737083 14 6 0 0.988043 3.199617 2.483065 15 1 0 0.861153 3.957450 3.265507 16 1 0 1.887786 3.465378 1.915050 17 1 0 0.136050 3.276552 1.799842 18 6 0 2.638830 1.555512 4.451946 19 6 0 3.910842 1.940804 3.985129 20 6 0 5.011823 2.015906 4.838785 21 6 0 4.866613 1.707680 6.193165 22 6 0 3.617698 1.324175 6.682287 23 6 0 2.521517 1.249439 5.819545 24 1 0 1.558460 0.947885 6.224632 25 1 0 3.495758 1.082798 7.735455 26 1 0 5.721678 1.766756 6.861844 27 1 0 5.981569 2.316264 4.449362 28 1 0 4.050033 2.190229 2.934266 29 6 0 -1.473032 0.214810 -0.604205 30 1 0 -2.487840 -0.024215 -0.257551 31 1 0 -1.571219 1.060897 -1.298328 32 1 0 -1.098376 -0.644395 -1.171099 33 1 0 -0.882887 1.395111 1.159060 34 1 0 0.826423 -0.942669 0.185756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336713 0.000000 3 C 2.583550 1.514910 0.000000 4 H 3.184126 2.115189 1.105167 0.000000 5 C 3.692875 2.500582 1.548474 2.144147 0.000000 6 H 3.987810 2.698674 2.194648 2.501271 1.098271 7 H 4.636473 3.463816 2.202795 2.481892 1.094703 8 H 3.775475 2.814319 2.197522 3.073115 1.096608 9 Si 3.350042 2.957149 1.922532 2.437144 2.871954 10 C 3.725058 3.711653 3.154117 4.042558 3.632595 11 H 4.626057 4.725529 4.108009 4.883299 4.614659 12 H 3.137000 3.465607 3.380637 4.337762 4.006153 13 H 4.227522 3.999543 3.369111 4.335773 3.353724 14 C 3.629324 3.713804 3.157116 3.233284 4.508249 15 H 4.585177 4.739940 4.098185 4.206990 5.315457 16 H 4.046742 3.955505 3.336696 3.035821 4.720096 17 H 3.079595 3.539183 3.447918 3.634961 4.899121 18 C 5.150707 4.485879 3.071485 3.172237 3.391712 19 C 5.813034 5.029108 3.589319 3.230077 3.955823 20 C 7.188506 6.347571 4.872656 4.477572 4.974700 21 C 7.920350 7.105123 5.602274 5.432320 5.465813 22 C 7.466505 6.747555 5.296712 5.407095 5.080057 23 C 6.150278 5.521341 4.142615 4.423705 4.084475 24 H 6.075799 5.578177 4.357151 4.876628 4.229044 25 H 8.274290 7.588757 6.176750 6.384815 5.826703 26 H 8.993994 8.148677 6.638922 6.421721 6.418111 27 H 7.823622 6.946860 5.519949 4.938702 5.662799 28 H 5.448608 4.670504 3.365076 2.721456 4.006029 29 C 1.503574 2.514695 3.968262 4.473577 4.899844 30 H 2.162050 3.242163 4.618463 5.289157 5.408788 31 H 2.161271 3.235586 4.605095 4.932844 5.722108 32 H 2.159861 2.662252 4.175252 4.595048 4.883242 33 H 1.089324 2.106201 2.862390 3.492073 4.105387 34 H 2.074258 1.095545 2.195120 2.553450 2.678779 6 7 8 9 10 6 H 0.000000 7 H 1.770829 0.000000 8 H 1.765589 1.772648 0.000000 9 Si 3.856930 3.028100 3.120048 0.000000 10 C 4.651156 3.922888 3.254004 1.894077 0.000000 11 H 5.668403 4.750943 4.260379 2.509897 1.096505 12 H 4.893812 4.542252 3.550574 2.504057 1.095251 13 H 4.354406 3.576848 2.724922 2.516439 1.096271 14 C 5.329242 4.716752 4.883045 1.898326 3.115303 15 H 6.221056 5.393322 5.602256 2.497237 3.330834 16 H 5.414372 4.845753 5.307781 2.510077 4.068944 17 H 5.630319 5.318119 5.182258 2.535200 3.355652 18 C 4.370054 2.877683 3.785199 1.898465 3.095004 19 C 4.721540 3.304805 4.634585 2.881450 4.416552 20 C 5.664893 4.120162 5.623269 4.196102 5.537284 21 C 6.237336 4.524474 5.898674 4.729884 5.662633 22 C 5.983904 4.223345 5.266573 4.212752 4.716256 23 C 5.095867 3.429691 4.193835 2.904378 3.333637 24 H 5.286965 3.745890 4.055888 3.033589 2.795144 25 H 6.727910 4.972523 5.860350 5.059984 5.239872 26 H 7.125584 5.423524 6.849509 5.816944 6.705047 27 H 6.216594 4.816141 6.424522 5.035657 6.516828 28 H 4.624151 3.541492 4.842493 2.995127 4.782631 29 C 4.961857 5.923039 4.898914 4.847007 5.024161 30 H 5.539405 6.445929 5.189784 5.288247 5.064985 31 H 5.797137 6.691505 5.834221 5.333925 5.656346 32 H 4.701728 5.942905 4.932795 5.410909 5.704002 33 H 4.634655 4.915240 4.124242 2.934531 3.135154 34 H 2.413444 3.690290 3.042274 3.930622 4.671707 11 12 13 14 15 11 H 0.000000 12 H 1.769535 0.000000 13 H 1.770218 1.764153 0.000000 14 C 3.310124 3.355659 4.075163 0.000000 15 H 3.154368 3.682228 4.325222 1.096643 0.000000 16 H 4.321546 4.353667 4.936995 1.096726 1.766308 17 H 3.615715 3.230649 4.376769 1.094809 1.771319 18 C 3.316319 4.052005 3.317644 3.050355 3.215133 19 C 4.649782 5.290025 4.680824 3.519028 3.726301 20 C 5.642131 6.495845 5.670049 4.810550 4.844880 21 C 5.617452 6.716199 5.623667 5.570818 5.447601 22 C 4.583773 5.806567 4.561097 5.297719 5.119283 23 C 3.292257 4.418887 3.255583 4.157743 4.075934 24 H 2.635792 3.879806 2.547225 4.403975 4.277866 25 H 4.991494 6.331326 4.951382 6.193315 5.931712 26 H 6.611068 7.770500 6.618311 6.605610 6.430978 27 H 6.649292 7.430288 6.689386 5.438928 5.505785 28 H 5.127297 5.498158 5.175754 3.255492 3.660840 29 C 5.885888 4.249925 5.468525 4.949465 5.867746 30 H 5.868348 4.140098 5.449416 5.475932 6.283418 31 H 6.414705 4.881011 6.246044 5.042111 5.927482 32 H 6.653037 5.015064 6.002308 5.699341 6.685821 33 H 3.873850 2.481330 3.860815 2.917124 3.747583 34 H 5.723469 4.421668 4.797599 4.739439 5.787679 16 17 18 19 20 16 H 0.000000 17 H 1.765647 0.000000 18 C 3.263050 4.032312 0.000000 19 C 3.271438 4.561662 1.408681 0.000000 20 C 4.517610 5.881970 2.448000 1.395180 0.000000 21 C 5.501380 6.643860 2.831611 2.417286 1.396580 22 C 5.504897 6.306498 2.446655 2.782233 2.412586 23 C 4.533991 5.094865 1.406332 2.402767 2.784059 24 H 5.001872 5.198530 2.163059 3.396316 3.871299 25 H 6.491485 7.164615 3.426254 3.869550 3.399976 26 H 6.484968 7.687821 3.918697 3.403661 2.158411 27 H 4.949976 6.489392 3.428215 2.155086 1.087324 28 H 2.709265 4.217379 2.167421 1.088990 2.140706 29 C 5.311115 4.212226 6.653536 7.281973 8.655832 30 H 6.003629 4.691772 7.138462 7.924945 9.294067 31 H 5.298307 4.174033 7.143865 7.664343 9.050561 32 H 5.944049 5.071895 7.101051 7.639516 8.973875 33 H 3.540361 2.233529 4.824035 5.591447 6.976630 34 H 4.852611 4.569870 5.265558 5.680078 6.922530 21 22 23 24 25 21 C 0.000000 22 C 1.395028 0.000000 23 C 2.418482 1.396970 0.000000 24 H 3.394430 2.142779 1.087432 0.000000 25 H 2.156010 1.087335 2.155836 2.460470 0.000000 26 H 1.087086 2.157509 3.405148 4.290567 2.487109 27 H 2.157394 3.399717 3.871366 4.958622 4.301058 28 H 3.394124 3.870997 3.397982 4.310205 4.958330 29 C 9.414032 8.957632 7.634882 7.507354 9.746394 30 H 9.934746 9.341151 7.977903 7.703001 10.045749 31 H 9.898813 9.522836 8.212804 8.148779 10.357798 32 H 9.764514 9.369754 8.096871 8.018165 10.169364 33 H 7.648311 7.125050 5.773327 5.640941 7.906899 34 H 7.709504 7.425275 6.278396 6.370094 8.259892 26 27 28 29 30 26 H 0.000000 27 H 2.487884 0.000000 28 H 4.289475 2.458095 0.000000 29 C 10.484000 9.248012 6.850350 0.000000 30 H 11.013153 9.968137 7.604948 1.098698 0.000000 31 H 10.966904 9.573740 7.126621 1.098778 1.760931 32 H 10.809947 9.512134 7.169046 1.095431 1.774769 33 H 8.733850 7.667814 5.302572 2.202381 2.568491 34 H 8.710606 7.441405 5.268872 2.692821 3.467623 31 32 33 34 31 H 0.000000 32 H 1.774201 0.000000 33 H 2.573763 3.104136 0.000000 34 H 3.459114 2.373788 3.055204 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2838860 0.3046631 0.2974029 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2013701488 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000003 0.000030 -0.000008 Rot= 1.000000 -0.000001 -0.000002 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937807837 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000520114 -0.000615731 0.000607859 2 6 0.000883877 0.000782169 -0.000977692 3 6 -0.000699116 0.000761621 0.000465396 4 1 0.000332744 -0.000917684 -0.000099676 5 6 0.000003168 0.000001109 -0.000003877 6 1 0.000001010 0.000001477 -0.000003581 7 1 0.000000968 0.000001131 -0.000001533 8 1 0.000001578 -0.000000514 -0.000003067 9 14 -0.000000975 -0.000000387 0.000000587 10 6 -0.000003372 -0.000002123 0.000001064 11 1 0.000000694 -0.000003488 0.000000870 12 1 0.000002752 -0.000002529 0.000001115 13 1 0.000002335 -0.000003115 -0.000001347 14 6 -0.000002743 0.000001624 0.000002457 15 1 -0.000001729 -0.000001255 0.000002864 16 1 -0.000002217 0.000001194 0.000003283 17 1 -0.000000202 0.000000186 0.000002208 18 6 0.000002280 -0.000000945 -0.000003243 19 6 0.000004300 0.000001945 0.000003677 20 6 -0.000004828 0.000000125 -0.000003980 21 6 -0.000000803 -0.000001392 0.000002873 22 6 0.000001962 -0.000002149 0.000000856 23 6 -0.000002648 -0.000001995 -0.000000315 24 1 0.000001553 -0.000003365 0.000000774 25 1 0.000000355 -0.000003924 0.000000056 26 1 -0.000000411 -0.000001082 0.000000178 27 1 -0.000000594 0.000001662 0.000000667 28 1 -0.000002002 0.000000887 0.000002577 29 6 0.000000690 -0.000000314 -0.000000436 30 1 0.000000311 0.000000848 -0.000000517 31 1 -0.000000533 0.000002988 -0.000000158 32 1 0.000000750 0.000003932 -0.000000725 33 1 0.000000055 -0.000002878 0.000001075 34 1 0.000000903 0.000001972 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977692 RMS 0.000234660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766592 RMS 0.000092591 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 51 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.78D-09 DEPred=-8.30D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.65D-03 DXMaxT set to 5.42D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00037 0.00064 0.00122 0.00254 0.00287 Eigenvalues --- 0.00556 0.01128 0.01193 0.01998 0.02031 Eigenvalues --- 0.02086 0.02134 0.02168 0.02415 0.02510 Eigenvalues --- 0.02531 0.02645 0.02715 0.02772 0.02942 Eigenvalues --- 0.03301 0.03567 0.03838 0.04314 0.04594 Eigenvalues --- 0.04958 0.05136 0.05239 0.05270 0.05503 Eigenvalues --- 0.07020 0.07118 0.08288 0.08875 0.11533 Eigenvalues --- 0.11793 0.12175 0.12268 0.12484 0.13012 Eigenvalues --- 0.13249 0.13987 0.14060 0.14393 0.14590 Eigenvalues --- 0.14854 0.14985 0.15565 0.15747 0.15967 Eigenvalues --- 0.16027 0.16076 0.16152 0.16682 0.16897 Eigenvalues --- 0.17153 0.18352 0.18899 0.19329 0.19690 Eigenvalues --- 0.19859 0.21607 0.22059 0.22775 0.23633 Eigenvalues --- 0.27797 0.31801 0.32350 0.33410 0.33577 Eigenvalues --- 0.33743 0.33763 0.33876 0.33952 0.33981 Eigenvalues --- 0.34055 0.34126 0.34250 0.34383 0.34524 Eigenvalues --- 0.34663 0.35094 0.35133 0.35137 0.35145 Eigenvalues --- 0.35226 0.35518 0.35824 0.37403 0.41430 Eigenvalues --- 0.41959 0.45403 0.46148 0.48119 0.60052 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.80925892D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22968 -0.22689 -0.01780 0.01501 Iteration 1 RMS(Cart)= 0.00020918 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52602 0.00000 0.00000 0.00000 0.00000 2.52602 R2 2.84134 0.00000 0.00000 0.00000 0.00000 2.84134 R3 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R4 2.86276 0.00000 0.00000 -0.00001 -0.00001 2.86276 R5 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R6 2.08846 0.00000 0.00000 0.00001 0.00001 2.08847 R7 2.92619 0.00000 0.00000 0.00000 0.00000 2.92619 R8 3.63306 0.00000 0.00000 -0.00001 -0.00001 3.63305 R9 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 R10 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 R11 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R12 3.57929 0.00000 -0.00001 0.00000 -0.00001 3.57928 R13 3.58732 0.00000 -0.00001 0.00000 -0.00001 3.58731 R14 3.58758 0.00000 0.00000 0.00000 0.00000 3.58758 R15 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R16 2.06973 0.00000 0.00000 -0.00001 0.00000 2.06972 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07236 0.00000 0.00000 0.00000 0.00000 2.07235 R19 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R20 2.06889 0.00000 0.00000 0.00000 0.00000 2.06889 R21 2.66202 0.00000 0.00000 0.00000 0.00000 2.66202 R22 2.65758 0.00000 0.00000 0.00000 0.00000 2.65758 R23 2.63651 0.00000 0.00000 -0.00001 -0.00001 2.63650 R24 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R25 2.63915 0.00000 0.00000 0.00000 0.00001 2.63916 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63989 0.00000 0.00000 0.00001 0.00001 2.63989 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 R32 2.07624 0.00000 0.00000 0.00000 0.00000 2.07624 R33 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R34 2.07007 0.00000 0.00000 0.00000 0.00000 2.07006 A1 2.17275 0.00000 0.00000 -0.00001 -0.00001 2.17274 A2 2.09699 0.00000 0.00001 -0.00001 0.00000 2.09699 A3 2.01345 0.00000 -0.00001 0.00002 0.00001 2.01346 A4 2.26561 0.00001 0.00002 -0.00001 0.00001 2.26562 A5 2.03662 0.00000 -0.00001 0.00001 0.00000 2.03662 A6 1.98089 0.00000 -0.00001 0.00000 -0.00001 1.98088 A7 1.86085 0.00000 0.00000 -0.00002 -0.00002 1.86083 A8 1.90980 -0.00009 -0.00002 0.00001 -0.00001 1.90979 A9 2.06319 0.00009 0.00002 0.00001 0.00003 2.06322 A10 1.86064 -0.00027 0.00001 -0.00001 0.00000 1.86064 A11 1.81372 0.00025 -0.00002 0.00001 -0.00001 1.81370 A12 1.94101 0.00000 0.00000 0.00001 0.00001 1.94101 A13 1.93530 0.00000 0.00000 0.00000 0.00000 1.93530 A14 1.95037 0.00000 0.00000 0.00000 0.00000 1.95037 A15 1.94101 0.00000 -0.00001 0.00000 -0.00001 1.94100 A16 1.87981 0.00000 0.00000 0.00001 0.00001 1.87982 A17 1.86937 0.00000 0.00000 0.00000 0.00000 1.86937 A18 1.88471 0.00000 0.00000 0.00000 0.00000 1.88470 A19 1.94540 0.00000 0.00000 -0.00001 -0.00001 1.94539 A20 1.94493 0.00000 0.00000 0.00000 0.00000 1.94493 A21 1.86743 0.00000 0.00000 0.00000 0.00000 1.86743 A22 1.92793 0.00000 0.00001 0.00002 0.00003 1.92796 A23 1.90918 0.00000 -0.00001 0.00000 -0.00001 1.90917 A24 1.86598 0.00000 -0.00001 -0.00001 -0.00002 1.86596 A25 1.94278 0.00000 0.00001 0.00001 0.00001 1.94279 A26 1.93637 0.00000 0.00000 0.00000 0.00000 1.93637 A27 1.95151 0.00000 -0.00001 -0.00002 -0.00003 1.95148 A28 1.87933 0.00000 0.00000 0.00001 0.00001 1.87933 A29 1.87911 0.00000 0.00001 0.00000 0.00001 1.87912 A30 1.87132 0.00000 -0.00001 0.00001 0.00001 1.87132 A31 1.92137 0.00000 0.00001 0.00000 0.00000 1.92137 A32 1.93779 0.00000 -0.00001 -0.00002 -0.00003 1.93775 A33 1.97245 0.00000 0.00002 0.00001 0.00003 1.97248 A34 1.87234 0.00000 -0.00001 0.00000 -0.00001 1.87233 A35 1.88247 0.00000 0.00000 0.00001 0.00001 1.88248 A36 1.87360 0.00000 -0.00001 0.00001 0.00000 1.87360 A37 2.10302 0.00000 0.00001 0.00000 0.00001 2.10303 A38 2.13457 0.00000 0.00000 0.00000 0.00000 2.13457 A39 2.04554 0.00000 -0.00001 0.00000 0.00000 2.04554 A40 2.12296 0.00000 0.00001 0.00000 0.00000 2.12297 A41 2.09191 0.00000 0.00000 -0.00001 -0.00001 2.09190 A42 2.06831 0.00000 -0.00001 0.00001 0.00000 2.06832 A43 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A44 2.09386 0.00000 -0.00001 0.00000 0.00000 2.09385 A45 2.09558 0.00000 0.00001 0.00000 0.00000 2.09558 A46 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A47 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09243 0.00000 -0.00001 0.00000 -0.00001 2.09243 A52 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A53 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A54 2.07112 0.00000 -0.00001 0.00000 -0.00001 2.07111 A55 1.94464 0.00000 0.00000 0.00000 0.00000 1.94464 A56 1.94346 0.00000 0.00000 0.00000 0.00001 1.94347 A57 1.94506 0.00000 0.00000 -0.00001 0.00000 1.94506 A58 1.85907 0.00000 0.00000 0.00000 0.00000 1.85907 A59 1.88446 0.00000 0.00000 0.00000 0.00000 1.88446 A60 1.88348 0.00000 0.00000 0.00000 0.00000 1.88348 D1 3.12394 0.00020 -0.00001 0.00001 0.00000 3.12393 D2 -0.00437 -0.00020 0.00002 -0.00002 0.00000 -0.00437 D3 -0.01709 0.00020 -0.00003 -0.00001 -0.00004 -0.01713 D4 3.13780 -0.00020 -0.00001 -0.00004 -0.00004 3.13775 D5 2.11496 0.00000 -0.00003 -0.00001 -0.00004 2.11492 D6 -2.09534 0.00000 -0.00003 -0.00001 -0.00004 -2.09537 D7 0.00878 0.00000 -0.00003 -0.00001 -0.00004 0.00874 D8 -1.02718 0.00000 0.00000 0.00001 0.00000 -1.02717 D9 1.04571 0.00000 0.00000 0.00001 0.00001 1.04572 D10 -3.13336 0.00000 0.00000 0.00001 0.00000 -3.13335 D11 -1.91986 -0.00077 0.00000 0.00000 0.00000 -1.91986 D12 2.35742 -0.00040 -0.00001 0.00002 0.00001 2.35743 D13 0.11209 -0.00039 -0.00001 0.00000 -0.00001 0.11208 D14 1.20878 -0.00038 -0.00003 0.00002 0.00000 1.20878 D15 -0.79712 -0.00001 -0.00003 0.00005 0.00001 -0.79711 D16 -3.04245 -0.00001 -0.00004 0.00002 -0.00001 -3.04247 D17 0.91700 -0.00008 0.00003 -0.00002 0.00001 0.91701 D18 3.01446 -0.00008 0.00003 -0.00001 0.00002 3.01448 D19 -1.16109 -0.00008 0.00003 -0.00002 0.00001 -1.16107 D20 -1.08904 0.00011 0.00003 0.00000 0.00004 -1.08900 D21 1.00842 0.00011 0.00003 0.00001 0.00005 1.00847 D22 3.11606 0.00011 0.00003 0.00001 0.00004 3.11610 D23 -3.05504 -0.00004 0.00005 0.00000 0.00005 -3.05499 D24 -0.95758 -0.00003 0.00005 0.00001 0.00006 -0.95752 D25 1.15006 -0.00003 0.00005 0.00001 0.00005 1.15011 D26 1.08117 -0.00009 0.00001 0.00005 0.00007 1.08124 D27 -1.08150 -0.00009 -0.00001 0.00003 0.00003 -1.08147 D28 -3.11550 -0.00009 0.00000 0.00005 0.00005 -3.11545 D29 3.13823 0.00014 0.00001 0.00004 0.00005 3.13828 D30 0.97555 0.00014 -0.00001 0.00002 0.00001 0.97556 D31 -1.05844 0.00014 0.00000 0.00003 0.00003 -1.05841 D32 -1.14949 -0.00004 0.00002 0.00003 0.00005 -1.14944 D33 2.97102 -0.00004 0.00000 0.00001 0.00001 2.97103 D34 0.93702 -0.00004 0.00001 0.00003 0.00003 0.93706 D35 3.11944 0.00000 -0.00007 0.00010 0.00004 3.11948 D36 -1.07125 0.00000 -0.00006 0.00011 0.00006 -1.07119 D37 1.01694 0.00000 -0.00007 0.00011 0.00004 1.01698 D38 -0.99148 0.00000 -0.00005 0.00011 0.00006 -0.99142 D39 1.10101 0.00000 -0.00004 0.00012 0.00008 1.10109 D40 -3.09399 0.00000 -0.00006 0.00012 0.00006 -3.09392 D41 1.05785 0.00000 -0.00006 0.00011 0.00005 1.05790 D42 -3.13284 0.00000 -0.00005 0.00012 0.00007 -3.13277 D43 -1.04465 0.00000 -0.00007 0.00012 0.00005 -1.04460 D44 -3.03659 0.00000 -0.00022 -0.00014 -0.00036 -3.03695 D45 -0.96586 0.00000 -0.00023 -0.00016 -0.00040 -0.96626 D46 1.14054 0.00000 -0.00024 -0.00016 -0.00040 1.14014 D47 1.07407 0.00000 -0.00024 -0.00015 -0.00038 1.07369 D48 -3.13839 0.00000 -0.00025 -0.00017 -0.00041 -3.13880 D49 -1.03198 0.00000 -0.00026 -0.00016 -0.00042 -1.03240 D50 -1.00171 0.00000 -0.00023 -0.00015 -0.00038 -1.00208 D51 1.06902 0.00000 -0.00024 -0.00017 -0.00041 1.06861 D52 -3.10776 0.00000 -0.00025 -0.00017 -0.00042 -3.10818 D53 1.09289 0.00000 0.00017 -0.00042 -0.00024 1.09265 D54 -2.05931 0.00000 0.00018 -0.00048 -0.00030 -2.05960 D55 -3.08062 0.00000 0.00017 -0.00042 -0.00026 -3.08087 D56 0.05037 0.00000 0.00018 -0.00049 -0.00031 0.05006 D57 -0.99272 0.00000 0.00017 -0.00041 -0.00023 -0.99295 D58 2.13827 0.00000 0.00018 -0.00047 -0.00029 2.13798 D59 3.13272 0.00000 0.00001 -0.00006 -0.00005 3.13267 D60 -0.00698 0.00000 0.00000 -0.00006 -0.00006 -0.00704 D61 0.00121 0.00000 0.00000 0.00000 0.00000 0.00120 D62 -3.13850 0.00000 -0.00001 0.00000 -0.00001 -3.13850 D63 -3.13045 0.00000 -0.00001 0.00006 0.00005 -3.13039 D64 0.00956 0.00000 -0.00001 0.00006 0.00006 0.00962 D65 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D66 3.14088 0.00000 0.00000 0.00000 0.00001 3.14088 D67 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00242 D68 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D69 3.13731 0.00000 0.00001 0.00000 0.00000 3.13731 D70 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00213 D71 0.00152 0.00000 0.00000 0.00001 0.00001 0.00152 D72 -3.13965 0.00000 0.00000 0.00000 0.00001 -3.13965 D73 3.14096 0.00000 0.00001 0.00000 0.00001 3.14097 D74 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D75 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D76 -3.14123 0.00000 0.00000 -0.00001 -0.00001 -3.14124 D77 -3.14150 0.00000 0.00000 0.00000 -0.00001 -3.14150 D78 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D79 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D80 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D81 3.14001 0.00000 0.00000 0.00001 0.00000 3.14002 D82 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-6.395712D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3367 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5149 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0955 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1052 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5485 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9225 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0947 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0966 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8941 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8983 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8985 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0953 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0948 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4063 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.395 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0874 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.4892 -DE/DX = 0.0 ! ! A2 A(2,1,33) 120.1488 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.8099 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6898 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.4965 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.6189 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.4235 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 118.212 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.6068 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 103.9183 -DE/DX = 0.0003 ! ! A12 A(5,3,9) 111.2115 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8845 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.7478 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2118 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.705 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1072 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.9857 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.4631 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.4363 -DE/DX = 0.0 ! ! A21 A(3,9,18) 106.9958 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.4621 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.3878 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.9127 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3132 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.9459 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.8134 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6774 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6651 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2186 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.0864 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.027 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.0131 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2774 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8575 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3494 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4944 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3021 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2008 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6368 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8576 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5056 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9631 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9691 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0677 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5894 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1819 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2287 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0444 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.068 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8876 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5654 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7679 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6666 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4197 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3521 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4438 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5171 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9716 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9155 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.9883 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) -0.2502 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) -0.979 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) 179.7824 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 121.1783 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.0539 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.5032 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.8529 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.9148 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.5281 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -110.0001 -DE/DX = -0.0008 ! ! D12 D(1,2,3,5) 135.0701 -DE/DX = -0.0004 ! ! D13 D(1,2,3,9) 6.4222 -DE/DX = -0.0004 ! ! D14 D(34,2,3,4) 69.2581 -DE/DX = -0.0004 ! ! D15 D(34,2,3,5) -45.6717 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -174.3196 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.5403 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 172.7159 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -66.5254 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -62.3973 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 57.7783 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 178.5371 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -175.0409 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.8653 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.8935 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 61.9466 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -61.9656 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -178.505 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 179.8072 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 55.8951 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -60.6444 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -65.8608 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 170.227 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 53.6875 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 178.7309 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.3779 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.2663 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.8079 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.0833 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.2724 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.6105 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.4983 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.8541 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -173.9837 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -55.34 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 65.3484 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.5398 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.8165 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.1282 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.3935 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.2502 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -178.0615 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.618 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.9895 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.5063 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.8861 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.8786 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 122.5139 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.4917 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.4 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0691 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8226 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.3614 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.5476 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.05 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.959 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1383 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9845 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7547 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1225 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0868 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8888 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9639 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0117 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0298 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9795 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9947 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0039 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0997 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9903 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9095 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01092502 RMS(Int)= 0.00513977 Iteration 2 RMS(Cart)= 0.00010224 RMS(Int)= 0.00513956 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00513956 Iteration 1 RMS(Cart)= 0.00663747 RMS(Int)= 0.00313736 Iteration 2 RMS(Cart)= 0.00404031 RMS(Int)= 0.00349041 Iteration 3 RMS(Cart)= 0.00246202 RMS(Int)= 0.00398905 Iteration 4 RMS(Cart)= 0.00150126 RMS(Int)= 0.00436426 Iteration 5 RMS(Cart)= 0.00091579 RMS(Int)= 0.00461297 Iteration 6 RMS(Cart)= 0.00055879 RMS(Int)= 0.00477089 Iteration 7 RMS(Cart)= 0.00034101 RMS(Int)= 0.00486933 Iteration 8 RMS(Cart)= 0.00020812 RMS(Int)= 0.00493013 Iteration 9 RMS(Cart)= 0.00012703 RMS(Int)= 0.00496750 Iteration 10 RMS(Cart)= 0.00007754 RMS(Int)= 0.00499040 Iteration 11 RMS(Cart)= 0.00004733 RMS(Int)= 0.00500442 Iteration 12 RMS(Cart)= 0.00002889 RMS(Int)= 0.00501298 Iteration 13 RMS(Cart)= 0.00001763 RMS(Int)= 0.00501822 Iteration 14 RMS(Cart)= 0.00001076 RMS(Int)= 0.00502141 Iteration 15 RMS(Cart)= 0.00000657 RMS(Int)= 0.00502336 Iteration 16 RMS(Cart)= 0.00000401 RMS(Int)= 0.00502456 Iteration 17 RMS(Cart)= 0.00000245 RMS(Int)= 0.00502528 Iteration 18 RMS(Cart)= 0.00000149 RMS(Int)= 0.00502573 Iteration 19 RMS(Cart)= 0.00000091 RMS(Int)= 0.00502600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549432 0.573108 0.538560 2 6 0 0.550637 -0.118268 0.853027 3 6 0 1.563526 0.119696 1.954108 4 1 0 2.465418 0.535868 1.469414 5 6 0 1.944555 -1.224034 2.622673 6 1 0 2.266984 -1.957517 1.871512 7 1 0 2.761412 -1.102315 3.341219 8 1 0 1.089334 -1.659957 3.152879 9 14 0 1.152456 1.459285 3.270405 10 6 0 -0.404560 1.011833 4.251737 11 1 0 -0.624071 1.766181 5.016653 12 1 0 -1.276538 0.943044 3.592569 13 1 0 -0.303178 0.044637 4.757773 14 6 0 0.968409 3.175320 2.479833 15 1 0 0.840660 3.936956 3.258434 16 1 0 1.864388 3.442615 1.906610 17 1 0 0.113234 3.243765 1.799684 18 6 0 2.636559 1.551306 4.450732 19 6 0 3.904500 1.940252 3.975930 20 6 0 5.008862 2.026113 4.824187 21 6 0 4.871250 1.725332 6.181039 22 6 0 3.626500 1.338419 6.678033 23 6 0 2.526890 1.252893 5.820660 24 1 0 1.567204 0.948877 6.231863 25 1 0 3.510473 1.102774 7.733169 26 1 0 5.728964 1.792803 6.845523 27 1 0 5.975319 2.329055 4.428631 28 1 0 4.037741 2.184033 2.922971 29 6 0 -1.452157 0.255490 -0.621174 30 1 0 -2.479656 0.055839 -0.286969 31 1 0 -1.510575 1.097356 -1.324961 32 1 0 -1.099990 -0.622196 -1.174082 33 1 0 -0.845828 1.432498 1.138810 34 1 0 0.804586 -0.960430 0.199958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336802 0.000000 3 C 2.583399 1.514910 0.000000 4 H 3.155502 2.115234 1.105231 0.000000 5 C 3.713922 2.509457 1.548475 2.167616 0.000000 6 H 4.014102 2.714037 2.194650 2.533383 1.098272 7 H 4.650121 3.470875 2.202798 2.504976 1.094705 8 H 3.808779 2.820695 2.197516 3.090196 1.096609 9 Si 3.338369 2.948656 1.922528 2.412496 2.871790 10 C 3.741811 3.706853 3.154104 4.025498 3.629227 11 H 4.634901 4.718778 4.108001 4.862254 4.611980 12 H 3.161093 3.459775 3.380595 4.321552 4.001545 13 H 4.259305 4.000322 3.369088 4.326631 3.349699 14 C 3.583838 3.697128 3.157117 3.198232 4.508612 15 H 4.543737 4.723869 4.098204 4.172269 5.315881 16 H 3.991511 3.939019 3.336850 3.000260 4.721948 17 H 3.026875 3.520049 3.447753 3.602021 4.898191 18 C 5.139309 4.481298 3.071488 3.154150 3.394581 19 C 5.789828 5.023786 3.589199 3.213390 3.960479 20 C 7.167458 6.343836 4.872589 4.465920 4.979970 21 C 7.908792 7.103117 5.602326 5.422385 5.470491 22 C 7.464398 6.746374 5.296850 5.396472 5.083409 23 C 6.150321 5.519333 4.142757 4.410357 4.086735 24 H 6.085643 5.577104 4.357378 4.863978 4.229679 25 H 8.278030 7.588671 6.176940 6.375590 5.829520 26 H 8.982410 8.147225 6.638983 6.413514 6.423046 27 H 7.796690 6.942730 5.519823 4.928680 5.668596 28 H 5.415039 4.663170 3.364806 2.702124 4.010801 29 C 1.503588 2.514785 3.967979 4.449333 4.924346 30 H 2.162136 3.242311 4.623184 5.269636 5.447728 31 H 2.161329 3.235732 4.599805 4.892067 5.736775 32 H 2.159862 2.662270 4.174960 4.587081 4.903754 33 H 1.089359 2.106338 2.862368 3.446389 4.128590 34 H 2.073584 1.095548 2.195382 2.570757 2.690458 6 7 8 9 10 6 H 0.000000 7 H 1.770839 0.000000 8 H 1.765589 1.772649 0.000000 9 Si 3.856632 3.025814 3.122093 0.000000 10 C 4.649694 3.914338 3.252332 1.894076 0.000000 11 H 5.667101 4.743083 4.260026 2.509903 1.096504 12 H 4.892018 4.533399 3.544896 2.504058 1.095253 13 H 4.352569 3.565647 2.724043 2.516419 1.096274 14 C 5.329387 4.717521 4.883392 1.898329 3.115343 15 H 6.221155 5.393551 5.603429 2.497241 3.330702 16 H 5.415233 4.849654 5.309439 2.510057 4.068963 17 H 5.630020 5.317667 5.179806 2.535226 3.355919 18 C 4.370446 2.878942 3.793486 1.898474 3.095002 19 C 4.722567 3.311604 4.643714 2.881465 4.416564 20 C 5.666171 4.127624 5.634100 4.196117 5.537292 21 C 6.238398 4.528971 5.910399 4.729905 5.662637 22 C 5.984490 4.223729 5.277706 4.212770 4.716251 23 C 5.096082 3.427774 4.203370 2.904388 3.333621 24 H 5.286727 3.740233 4.063805 3.033606 2.795124 25 H 6.728348 4.971190 5.871426 5.060001 5.239859 26 H 7.126780 5.428463 6.861730 5.816969 6.705055 27 H 6.218143 4.825552 6.435262 5.035672 6.516841 28 H 4.625320 3.550215 4.849971 2.995136 4.782647 29 C 4.994286 5.941242 4.936759 4.835030 5.041307 30 H 5.589565 6.478724 5.245398 5.274164 5.081319 31 H 5.815465 6.697884 5.866289 5.323543 5.685960 32 H 4.732360 5.960610 4.959100 5.399957 5.709044 33 H 4.660328 4.928292 4.167086 2.921909 3.172064 34 H 2.434519 3.703622 3.047977 3.924752 4.665701 11 12 13 14 15 11 H 0.000000 12 H 1.769543 0.000000 13 H 1.770227 1.764161 0.000000 14 C 3.310154 3.355745 4.075183 0.000000 15 H 3.154210 3.682076 4.325105 1.096644 0.000000 16 H 4.321485 4.353818 4.936976 1.096728 1.766301 17 H 3.616042 3.230978 4.376997 1.094811 1.771331 18 C 3.316345 4.052006 3.317586 3.050343 3.215300 19 C 4.649877 5.290042 4.680725 3.519138 3.726761 20 C 5.642210 6.495858 5.669958 4.810606 4.845287 21 C 5.617474 6.716208 5.623622 5.570777 5.447803 22 C 4.583723 5.806564 4.561101 5.297597 5.119274 23 C 3.292180 4.418875 3.255595 4.157609 4.075852 24 H 2.635603 3.879790 2.547336 4.403786 4.277589 25 H 4.991394 6.331315 4.951421 6.193147 5.931589 26 H 6.611091 7.770512 6.618272 6.605564 6.431183 27 H 6.649401 7.430306 6.689277 5.439037 5.506308 28 H 5.127435 5.498179 5.175625 3.255737 3.661503 29 C 5.895168 4.273079 5.504333 4.899060 5.819069 30 H 5.873404 4.157577 5.494234 5.410685 6.217512 31 H 6.438112 4.925514 6.290125 4.993972 5.882104 32 H 6.652521 5.020170 6.022165 5.661316 6.648247 33 H 3.898485 2.538900 3.913760 2.850829 3.689086 34 H 5.716293 4.411814 4.796976 4.725367 5.774077 16 17 18 19 20 16 H 0.000000 17 H 1.765649 0.000000 18 C 3.262799 4.032324 0.000000 19 C 3.271275 4.561676 1.408684 0.000000 20 C 4.517350 5.881961 2.448006 1.395180 0.000000 21 C 5.501002 6.643841 2.831624 2.417292 1.396586 22 C 5.504468 6.306478 2.446666 2.782238 2.412590 23 C 4.533606 5.094856 1.406336 2.402769 2.784064 24 H 5.001487 5.198533 2.163069 3.396323 3.871304 25 H 6.491013 7.164588 3.426266 3.869557 3.399985 26 H 6.484573 7.687795 3.918713 3.403670 2.158420 27 H 4.949783 6.489383 3.428221 2.155086 1.087326 28 H 2.709333 4.217412 2.167420 1.088993 2.140709 29 C 5.248517 4.152203 6.642361 7.257104 8.633182 30 H 5.928977 4.608695 7.131472 7.904478 9.278136 31 H 5.228161 4.123983 7.124845 7.624497 9.009865 32 H 5.899228 5.026017 7.093972 7.624545 8.961631 33 H 3.460543 2.153425 4.807282 5.556319 6.943470 34 H 4.839695 4.551082 5.266310 5.681671 6.926678 21 22 23 24 25 21 C 0.000000 22 C 1.395029 0.000000 23 C 2.418490 1.396977 0.000000 24 H 3.394434 2.142781 1.087433 0.000000 25 H 2.156015 1.087338 2.155843 2.460467 0.000000 26 H 1.087090 2.157515 3.405161 4.290575 2.487119 27 H 2.157403 3.399723 3.871373 4.958630 4.301070 28 H 3.394135 3.871004 3.397984 4.310212 4.958340 29 C 9.402979 8.957897 7.637071 7.520734 9.754006 30 H 9.932681 9.351011 7.987589 7.724621 10.064807 31 H 9.872288 9.512916 8.208850 8.160904 10.356673 32 H 9.760348 9.372269 8.099175 8.026843 10.176984 33 H 7.628552 7.119941 5.772972 5.656484 7.910224 34 H 7.715206 7.430569 6.281514 6.372670 8.266069 26 27 28 29 30 26 H 0.000000 27 H 2.487895 0.000000 28 H 4.289488 2.458098 0.000000 29 C 10.472984 9.217787 6.813165 0.000000 30 H 11.012308 9.944395 7.570297 1.098775 0.000000 31 H 10.938527 9.521528 7.071747 1.098848 1.761052 32 H 10.806520 9.495275 7.145421 1.095473 1.774874 33 H 8.713454 7.625928 5.253312 2.202391 2.568547 34 H 8.717415 7.445727 5.268372 2.691766 3.472196 31 32 33 34 31 H 0.000000 32 H 1.774317 0.000000 33 H 2.573786 3.104164 0.000000 34 H 3.452510 2.372719 3.054737 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2818267 0.3049987 0.2980909 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.5170165899 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002558 -0.007618 0.002398 Rot= 1.000000 0.000012 -0.000251 -0.000460 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937406015 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000974486 -0.000930653 0.000962231 2 6 0.002658981 0.001344421 -0.002730823 3 6 -0.003057730 0.003782200 0.002293909 4 1 0.001589902 -0.004167003 -0.000440101 5 6 0.001166037 0.001039956 -0.001775390 6 1 0.000028308 -0.000131639 -0.000001201 7 1 -0.000013945 -0.000027774 -0.000043524 8 1 -0.000095276 0.000359177 -0.000157274 9 14 -0.000791913 -0.000547016 0.000973548 10 6 -0.000014114 0.000231859 0.000137611 11 1 -0.000098575 -0.000032250 0.000044990 12 1 0.000008573 0.000005309 -0.000143746 13 1 0.000040545 0.000003256 -0.000002136 14 6 0.000076176 0.000119715 -0.000000251 15 1 0.000059740 -0.000024002 0.000032022 16 1 0.000006877 0.000066787 -0.000036733 17 1 0.000258767 0.000308610 0.000259986 18 6 0.000023581 0.000081114 -0.000050633 19 6 0.000005646 -0.000018734 0.000048299 20 6 0.000014242 0.000002366 -0.000008028 21 6 0.000005910 0.000003404 -0.000010557 22 6 -0.000007859 -0.000009382 -0.000009007 23 6 0.000005912 -0.000019430 0.000018762 24 1 -0.000000249 0.000006125 -0.000011967 25 1 0.000000385 -0.000002735 -0.000001416 26 1 -0.000001914 0.000001063 -0.000002908 27 1 0.000000206 -0.000000170 0.000002775 28 1 0.000011119 0.000024953 -0.000001265 29 6 0.000006739 -0.000056768 -0.000004401 30 1 0.000054943 0.000007413 -0.000024958 31 1 0.000012556 -0.000009480 0.000036437 32 1 -0.000026907 0.000029198 -0.000004318 33 1 -0.000342639 -0.000583066 -0.000029794 34 1 -0.000609539 -0.000856823 0.000679858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004167003 RMS 0.000875316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002827263 RMS 0.000488328 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 52 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00037 0.00064 0.00122 0.00254 0.00287 Eigenvalues --- 0.00556 0.01130 0.01194 0.01999 0.02031 Eigenvalues --- 0.02086 0.02134 0.02168 0.02414 0.02510 Eigenvalues --- 0.02530 0.02645 0.02714 0.02771 0.02942 Eigenvalues --- 0.03302 0.03568 0.03845 0.04323 0.04591 Eigenvalues --- 0.04958 0.05134 0.05233 0.05269 0.05500 Eigenvalues --- 0.07021 0.07118 0.08286 0.08882 0.11523 Eigenvalues --- 0.11793 0.12177 0.12268 0.12490 0.13008 Eigenvalues --- 0.13250 0.13987 0.14061 0.14391 0.14580 Eigenvalues --- 0.14847 0.14985 0.15564 0.15749 0.15966 Eigenvalues --- 0.16028 0.16076 0.16151 0.16679 0.16898 Eigenvalues --- 0.17156 0.18348 0.18900 0.19332 0.19689 Eigenvalues --- 0.19858 0.21608 0.22059 0.22775 0.23624 Eigenvalues --- 0.27808 0.31801 0.32350 0.33411 0.33577 Eigenvalues --- 0.33744 0.33763 0.33876 0.33952 0.33981 Eigenvalues --- 0.34055 0.34127 0.34249 0.34383 0.34526 Eigenvalues --- 0.34663 0.35095 0.35133 0.35137 0.35145 Eigenvalues --- 0.35226 0.35518 0.35825 0.37405 0.41430 Eigenvalues --- 0.41959 0.45403 0.46148 0.48119 0.60052 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.53801151D-04 EMin= 3.65568332D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04407186 RMS(Int)= 0.00053296 Iteration 2 RMS(Cart)= 0.00087142 RMS(Int)= 0.00005078 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00005078 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52619 0.00002 0.00000 -0.00004 -0.00004 2.52615 R2 2.84137 -0.00002 0.00000 0.00009 0.00009 2.84146 R3 2.05859 -0.00038 0.00000 -0.00018 -0.00018 2.05841 R4 2.86276 0.00045 0.00000 0.00076 0.00076 2.86353 R5 2.07029 0.00011 0.00000 -0.00008 -0.00008 2.07021 R6 2.08858 -0.00008 0.00000 -0.00011 -0.00011 2.08848 R7 2.92619 -0.00166 0.00000 -0.00048 -0.00048 2.92572 R8 3.63305 0.00108 0.00000 0.00143 0.00143 3.63448 R9 2.07543 0.00010 0.00000 0.00003 0.00003 2.07547 R10 2.06869 -0.00004 0.00000 -0.00048 -0.00048 2.06822 R11 2.07229 -0.00014 0.00000 0.00019 0.00019 2.07248 R12 3.57929 0.00002 0.00000 -0.00072 -0.00072 3.57857 R13 3.58732 0.00028 0.00000 0.00092 0.00092 3.58824 R14 3.58760 0.00003 0.00000 -0.00013 -0.00013 3.58747 R15 2.07209 0.00003 0.00000 -0.00006 -0.00006 2.07204 R16 2.06973 0.00008 0.00000 0.00001 0.00001 2.06974 R17 2.07166 0.00000 0.00000 -0.00002 -0.00002 2.07163 R18 2.07236 0.00000 0.00000 0.00004 0.00004 2.07240 R19 2.07252 0.00004 0.00000 0.00006 0.00006 2.07258 R20 2.06889 -0.00034 0.00000 0.00008 0.00008 2.06897 R21 2.66203 0.00002 0.00000 0.00002 0.00002 2.66205 R22 2.65759 0.00000 0.00000 -0.00005 -0.00005 2.65753 R23 2.63651 0.00000 0.00000 0.00006 0.00006 2.63657 R24 2.05790 0.00001 0.00000 0.00002 0.00002 2.05791 R25 2.63917 -0.00001 0.00000 0.00002 0.00002 2.63919 R26 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R27 2.63622 0.00001 0.00000 -0.00003 -0.00003 2.63619 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63990 -0.00001 0.00000 0.00001 0.00001 2.63991 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05495 -0.00001 0.00000 0.00001 0.00001 2.05496 R32 2.07638 -0.00006 0.00000 -0.00017 -0.00017 2.07622 R33 2.07652 -0.00003 0.00000 -0.00008 -0.00008 2.07644 R34 2.07014 -0.00003 0.00000 -0.00007 -0.00007 2.07007 A1 2.17275 -0.00022 0.00000 -0.00068 -0.00068 2.17207 A2 2.09704 0.00032 0.00000 0.00077 0.00077 2.09781 A3 2.01340 -0.00011 0.00000 -0.00009 -0.00009 2.01331 A4 2.26523 0.00127 0.00000 0.00193 0.00179 2.26702 A5 2.03542 -0.00056 0.00000 0.00017 0.00004 2.03546 A6 1.98126 -0.00065 0.00000 -0.00065 -0.00079 1.98047 A7 1.86085 0.00013 0.00000 0.00281 0.00228 1.86313 A8 1.91987 -0.00141 0.00000 -0.01021 -0.01025 1.90962 A9 2.05345 0.00159 0.00000 0.00648 0.00638 2.05982 A10 1.89158 -0.00165 0.00000 -0.02951 -0.02952 1.86206 A11 1.78479 0.00121 0.00000 0.03191 0.03184 1.81663 A12 1.94084 0.00004 0.00000 -0.00207 -0.00197 1.93887 A13 1.93530 0.00023 0.00000 -0.00055 -0.00054 1.93476 A14 1.95037 0.00011 0.00000 0.00063 0.00063 1.95100 A15 1.94100 -0.00059 0.00000 0.00090 0.00090 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-0.00001 0.00000 -0.00007 -0.00007 2.09028 A54 2.07111 0.00001 0.00000 0.00009 0.00009 2.07121 A55 1.94466 0.00001 0.00000 0.00020 0.00020 1.94486 A56 1.94345 -0.00004 0.00000 -0.00012 -0.00012 1.94333 A57 1.94500 0.00004 0.00000 0.00008 0.00008 1.94508 A58 1.85908 0.00001 0.00000 -0.00005 -0.00005 1.85902 A59 1.88447 -0.00002 0.00000 -0.00001 -0.00001 1.88446 A60 1.88352 0.00000 0.00000 -0.00011 -0.00011 1.88341 D1 3.10144 0.00051 0.00000 0.01218 0.01218 3.11362 D2 0.01813 -0.00081 0.00000 -0.02093 -0.02093 -0.00281 D3 -0.03963 0.00033 0.00000 0.01363 0.01363 -0.02600 D4 -3.12294 -0.00100 0.00000 -0.01948 -0.01948 3.14076 D5 2.11491 -0.00008 0.00000 0.00391 0.00391 2.11883 D6 -2.09538 -0.00009 0.00000 0.00390 0.00390 -2.09147 D7 0.00874 -0.00010 0.00000 0.00374 0.00374 0.01248 D8 -1.02718 0.00009 0.00000 0.00253 0.00253 -1.02466 D9 1.04571 0.00008 0.00000 0.00252 0.00252 1.04823 D10 -3.13335 0.00008 0.00000 0.00235 0.00235 -3.13101 D11 -1.83260 -0.00283 0.00000 0.00000 0.00000 -1.83260 D12 2.40313 -0.00020 0.00000 0.03877 0.03878 2.44191 D13 0.15692 -0.00032 0.00000 0.04582 0.04584 0.20277 D14 1.25217 -0.00153 0.00000 0.03230 0.03230 1.28446 D15 -0.79528 0.00109 0.00000 0.07107 0.07107 -0.72421 D16 -3.04149 0.00098 0.00000 0.07813 0.07814 -2.96335 D17 0.92603 -0.00093 0.00000 -0.00698 -0.00691 0.91912 D18 3.02351 -0.00080 0.00000 -0.00673 -0.00666 3.01684 D19 -1.15205 -0.00088 0.00000 -0.00676 -0.00669 -1.15873 D20 -1.10220 0.00063 0.00000 0.01206 0.01197 -1.09024 D21 0.99527 0.00076 0.00000 0.01231 0.01221 1.00748 D22 3.10290 0.00068 0.00000 0.01229 0.01219 3.11509 D23 -3.05084 0.00008 0.00000 -0.00859 -0.00856 -3.05940 D24 -0.95337 0.00021 0.00000 -0.00834 -0.00831 -0.96168 D25 1.15426 0.00012 0.00000 -0.00836 -0.00834 1.14593 D26 1.09173 -0.00101 0.00000 -0.04934 -0.04943 1.04230 D27 -1.07099 -0.00121 0.00000 -0.04823 -0.04831 -1.11929 D28 -3.10496 -0.00089 0.00000 -0.04736 -0.04745 3.13078 D29 3.12291 0.00079 0.00000 -0.02051 -0.02043 3.10249 D30 0.96020 0.00059 0.00000 -0.01939 -0.01931 0.94089 D31 -1.07378 0.00091 0.00000 -0.01853 -0.01845 -1.09222 D32 -1.14454 -0.00045 0.00000 -0.03843 -0.03844 -1.18298 D33 2.97593 -0.00065 0.00000 -0.03731 -0.03731 2.93861 D34 0.94195 -0.00033 0.00000 -0.03645 -0.03646 0.90550 D35 3.11948 -0.00018 0.00000 0.00433 0.00433 3.12381 D36 -1.07119 -0.00017 0.00000 0.00416 0.00415 -1.06704 D37 1.01698 -0.00023 0.00000 0.00315 0.00315 1.02013 D38 -0.99143 0.00031 0.00000 0.00465 0.00465 -0.98678 D39 1.10109 0.00032 0.00000 0.00447 0.00447 1.10556 D40 -3.09392 0.00026 0.00000 0.00347 0.00347 -3.09046 D41 1.05790 -0.00006 0.00000 0.00208 0.00208 1.05999 D42 -3.13277 -0.00005 0.00000 0.00191 0.00191 -3.13086 D43 -1.04460 -0.00011 0.00000 0.00090 0.00090 -1.04369 D44 -3.03695 0.00020 0.00000 0.00570 0.00570 -3.03125 D45 -0.96626 0.00009 0.00000 0.00437 0.00437 -0.96189 D46 1.14014 0.00021 0.00000 0.00630 0.00630 1.14644 D47 1.07369 0.00001 0.00000 0.00850 0.00850 1.08220 D48 -3.13880 -0.00010 0.00000 0.00717 0.00717 -3.13163 D49 -1.03240 0.00003 0.00000 0.00910 0.00910 -1.02330 D50 -1.00208 0.00001 0.00000 0.00810 0.00810 -0.99398 D51 1.06861 -0.00010 0.00000 0.00677 0.00677 1.07537 D52 -3.10818 0.00002 0.00000 0.00869 0.00869 -3.09948 D53 1.09265 0.00011 0.00000 -0.00563 -0.00563 1.08702 D54 -2.05960 0.00011 0.00000 -0.00606 -0.00606 -2.06566 D55 -3.08087 0.00004 0.00000 -0.00700 -0.00699 -3.08787 D56 0.05006 0.00004 0.00000 -0.00743 -0.00743 0.04264 D57 -0.99295 -0.00013 0.00000 -0.00796 -0.00796 -1.00091 D58 2.13799 -0.00013 0.00000 -0.00839 -0.00839 2.12960 D59 3.13267 0.00000 0.00000 -0.00031 -0.00031 3.13236 D60 -0.00704 0.00001 0.00000 -0.00091 -0.00091 -0.00795 D61 0.00120 0.00000 0.00000 0.00011 0.00011 0.00131 D62 -3.13850 0.00001 0.00000 -0.00050 -0.00050 -3.13900 D63 -3.13039 0.00000 0.00000 0.00055 0.00055 -3.12984 D64 0.00962 0.00000 0.00000 0.00067 0.00067 0.01029 D65 0.00087 0.00000 0.00000 0.00014 0.00014 0.00101 D66 3.14088 0.00000 0.00000 0.00025 0.00025 3.14114 D67 -0.00242 0.00000 0.00000 -0.00026 -0.00026 -0.00267 D68 3.14132 0.00000 0.00000 -0.00033 -0.00033 3.14099 D69 3.13731 -0.00001 0.00000 0.00034 0.00034 3.13766 D70 -0.00213 -0.00001 0.00000 0.00027 0.00027 -0.00187 D71 0.00152 0.00000 0.00000 0.00016 0.00016 0.00169 D72 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13964 D73 3.14097 0.00000 0.00000 0.00024 0.00024 3.14121 D74 -0.00020 0.00000 0.00000 0.00008 0.00008 -0.00012 D75 0.00051 0.00000 0.00000 0.00007 0.00007 0.00058 D76 -3.14124 0.00000 0.00000 -0.00013 -0.00013 -3.14137 D77 -3.14150 0.00000 0.00000 0.00024 0.00024 -3.14127 D78 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00004 D79 -0.00174 0.00000 0.00000 -0.00023 -0.00023 -0.00196 D80 3.14142 0.00000 0.00000 -0.00034 -0.00034 3.14108 D81 3.14002 0.00000 0.00000 -0.00003 -0.00003 3.13999 D82 -0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00015 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.161984 0.001800 NO RMS Displacement 0.044138 0.001200 NO Predicted change in Energy=-2.344409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563144 0.566120 0.532002 2 6 0 0.539860 -0.117078 0.853882 3 6 0 1.570399 0.152920 1.931503 4 1 0 2.467246 0.550026 1.422207 5 6 0 1.988673 -1.184326 2.590147 6 1 0 2.301729 -1.913187 1.830544 7 1 0 2.822048 -1.050716 3.286898 8 1 0 1.154748 -1.633265 3.143134 9 14 0 1.160674 1.480840 3.261080 10 6 0 -0.407009 1.029547 4.222740 11 1 0 -0.631799 1.776620 4.993199 12 1 0 -1.271397 0.971322 3.552642 13 1 0 -0.314863 0.056518 4.719242 14 6 0 0.993160 3.209169 2.492759 15 1 0 0.872027 3.960535 3.282352 16 1 0 1.892609 3.476089 1.924754 17 1 0 0.139480 3.297486 1.812955 18 6 0 2.636472 1.552857 4.453045 19 6 0 3.911563 1.933298 3.990622 20 6 0 5.009734 2.004614 4.848262 21 6 0 4.858436 1.697685 6.202289 22 6 0 3.606344 1.319068 6.687029 23 6 0 2.513056 1.247811 5.820310 24 1 0 1.547450 0.949731 6.221900 25 1 0 3.479683 1.078609 7.739847 26 1 0 5.711304 1.753839 6.874019 27 1 0 5.982072 2.300947 4.462241 28 1 0 4.055547 2.181292 2.940055 29 6 0 -1.490403 0.202668 -0.594501 30 1 0 -2.512667 0.027021 -0.232239 31 1 0 -1.556190 1.011637 -1.335185 32 1 0 -1.155353 -0.702314 -1.112892 33 1 0 -0.843029 1.453220 1.098760 34 1 0 0.765414 -0.999976 0.245810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336782 0.000000 3 C 2.584829 1.515313 0.000000 4 H 3.158479 2.117271 1.105175 0.000000 5 C 3.716422 2.500538 1.548222 2.145016 0.000000 6 H 4.005082 2.698899 2.194045 2.502310 1.098289 7 H 4.654368 3.464048 2.202830 2.483009 1.094453 8 H 3.821840 2.813820 2.198015 3.074248 1.096709 9 Si 3.355016 2.955225 1.923284 2.440287 2.870339 10 C 3.722995 3.682461 3.150934 4.041568 3.647724 11 H 4.623019 4.700300 4.106101 4.884732 4.626957 12 H 3.128909 3.427619 3.372488 4.323621 4.025080 13 H 4.225436 3.962536 3.366748 4.342133 3.373280 14 C 3.640379 3.735682 3.160518 3.223361 4.505922 15 H 4.598498 4.757597 4.100054 4.199575 5.309956 16 H 4.054430 3.985918 3.338760 3.024005 4.708656 17 H 3.097560 3.569226 3.456860 3.622115 4.910212 18 C 5.156139 4.487587 3.074818 3.196918 3.373752 19 C 5.818439 5.040988 3.590372 3.255188 3.921533 20 C 7.194188 6.358964 4.874965 4.507541 4.939153 21 C 7.926294 7.109776 5.606880 5.466635 5.439586 22 C 7.472344 6.744734 5.302829 5.441261 5.066387 23 C 6.155803 5.515598 4.148519 4.453348 4.077280 24 H 6.080848 5.564974 4.363822 4.903350 4.235388 25 H 8.280105 7.582133 6.183780 6.420047 5.819227 26 H 9.000031 8.153908 6.643682 6.457193 6.390803 27 H 7.829193 6.963101 5.521007 4.966038 5.621308 28 H 5.453422 4.689849 3.362653 2.736347 3.965071 29 C 1.503634 2.514363 3.968838 4.455418 4.916269 30 H 2.162251 3.243200 4.622667 5.273544 5.449338 31 H 2.161253 3.234106 4.602630 4.899422 5.726827 32 H 2.159934 2.661663 4.174864 4.595466 4.881571 33 H 1.089263 2.106700 2.865113 3.446491 4.147218 34 H 2.073555 1.095506 2.195160 2.585081 2.650709 6 7 8 9 10 6 H 0.000000 7 H 1.770750 0.000000 8 H 1.765450 1.771982 0.000000 9 Si 3.855887 3.028136 3.116344 0.000000 10 C 4.660424 3.953492 3.270352 1.893696 0.000000 11 H 5.676500 4.778530 4.271043 2.510116 1.096474 12 H 4.904411 4.573352 3.582981 2.501917 1.095258 13 H 4.367020 3.621848 2.738474 2.516374 1.096262 14 C 5.328172 4.703415 4.888585 1.898815 3.115134 15 H 6.217105 5.377289 5.602669 2.496528 3.333309 16 H 5.405603 4.817806 5.304185 2.510480 4.068728 17 H 5.641520 5.317475 5.206962 2.537736 3.353992 18 C 4.359245 2.858833 3.750032 1.898406 3.096719 19 C 4.696057 3.253707 4.586789 2.881726 4.418225 20 C 5.638180 4.069259 5.567992 4.196278 5.539236 21 C 6.219911 4.494451 5.845593 4.729818 5.664798 22 C 5.977870 4.218043 5.223579 4.212434 4.718426 23 C 5.094584 3.434658 4.160873 2.903945 3.335663 24 H 5.296153 3.773675 4.037931 3.032842 2.796949 25 H 6.727427 4.979484 5.821456 5.059540 5.242025 26 H 7.106963 5.392659 6.793687 5.816880 6.707282 27 H 6.183015 4.754033 6.365621 5.035995 6.518756 28 H 4.590387 3.476737 4.796532 2.995661 4.783953 29 C 4.973726 5.935778 4.933294 4.850509 5.006325 30 H 5.585507 6.481128 5.253534 5.273547 5.028488 31 H 5.784461 6.692229 5.865155 5.359772 5.675515 32 H 4.699090 5.941318 4.931227 5.409415 5.659358 33 H 4.664516 4.948781 4.206776 2.948087 3.182588 34 H 2.388640 3.671584 2.991174 3.924606 4.616223 11 12 13 14 15 11 H 0.000000 12 H 1.769971 0.000000 13 H 1.770382 1.764307 0.000000 14 C 3.308306 3.355522 4.075213 0.000000 15 H 3.155626 3.688186 4.326049 1.096667 0.000000 16 H 4.321595 4.351415 4.937161 1.096761 1.766167 17 H 3.608581 3.229261 4.376849 1.094853 1.770702 18 C 3.320156 4.052203 3.319679 3.047387 3.206353 19 C 4.655304 5.289641 4.681439 3.519733 3.721574 20 C 5.647998 6.496071 5.671248 4.809596 4.837181 21 C 5.622350 6.717373 5.626356 5.566467 5.434886 22 C 4.586968 5.808414 4.565313 5.290852 5.103495 23 C 3.294521 4.420503 3.260162 4.150856 4.061167 24 H 2.634878 3.882179 2.554217 4.395315 4.261699 25 H 4.993554 6.333796 4.956542 6.184983 5.913936 26 H 6.616114 7.771873 6.621077 6.601084 6.417803 27 H 6.655835 7.430215 6.689911 5.439942 5.500812 28 H 5.133262 5.496875 5.175003 3.261107 3.663014 29 C 5.868298 4.223456 5.444182 4.973762 5.893439 30 H 5.822711 4.093626 5.417414 5.462830 6.267458 31 H 6.441129 4.896283 6.253737 5.097204 5.992819 32 H 6.610868 4.957996 5.941046 5.737293 6.720907 33 H 3.913549 2.537176 3.916328 2.897962 3.741139 34 H 5.674451 4.355428 4.721733 4.776772 5.817096 16 17 18 19 20 16 H 0.000000 17 H 1.765746 0.000000 18 C 3.262577 4.030977 0.000000 19 C 3.274781 4.564193 1.408697 0.000000 20 C 4.519801 5.882515 2.447990 1.395210 0.000000 21 C 5.500559 6.640344 2.831599 2.417344 1.396598 22 C 5.501717 6.299991 2.446629 2.782274 2.412579 23 C 4.530511 5.088608 1.406307 2.402805 2.784067 24 H 4.996707 5.189714 2.163002 3.396327 3.871313 25 H 6.487066 7.156006 3.426220 3.869587 3.399972 26 H 6.484119 7.683908 3.918687 3.403712 2.158421 27 H 4.954141 6.492126 3.428231 2.155133 1.087321 28 H 2.717653 4.225142 2.167451 1.089001 2.140781 29 C 5.339167 4.246206 6.658215 7.293810 8.667321 30 H 5.996261 4.681094 7.126969 7.920681 9.290257 31 H 5.347424 4.243959 7.167632 7.688303 9.073719 32 H 5.998034 5.122067 7.102351 7.659370 8.992837 33 H 3.501140 2.208329 4.834055 5.585651 6.972635 34 H 4.911677 4.616916 5.264849 5.703154 6.944377 21 22 23 24 25 21 C 0.000000 22 C 1.395012 0.000000 23 C 2.418492 1.396982 0.000000 24 H 3.394473 2.142848 1.087437 0.000000 25 H 2.155992 1.087332 2.155834 2.460548 0.000000 26 H 1.087087 2.157510 3.405167 4.290633 2.487113 27 H 2.157371 3.399684 3.871372 4.958635 4.301019 28 H 3.394212 3.871050 3.398020 4.310197 4.958381 29 C 9.420148 8.957893 7.633466 7.499999 9.743222 30 H 9.926098 9.326733 7.961254 7.680616 10.028372 31 H 9.921271 9.544747 8.235026 8.169820 10.378859 32 H 9.769213 9.359407 8.082666 7.989592 10.150184 33 H 7.655879 7.144485 5.796424 5.675779 7.932857 34 H 7.714262 7.412027 6.259540 6.334555 8.237011 26 27 28 29 30 26 H 0.000000 27 H 2.487834 0.000000 28 H 4.289560 2.458224 0.000000 29 C 10.490448 9.263439 6.867722 0.000000 30 H 11.005204 9.968424 7.605641 1.098686 0.000000 31 H 10.989012 9.596764 7.151040 1.098805 1.760911 32 H 10.815471 9.541725 7.203822 1.095436 1.774762 33 H 8.740897 7.655956 5.283608 2.202295 2.567740 34 H 8.716563 7.475821 5.310781 2.690945 3.468295 31 32 33 34 31 H 0.000000 32 H 1.774180 0.000000 33 H 2.574428 3.104074 0.000000 34 H 3.454849 2.371502 3.054960 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2862560 0.3047180 0.2969951 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1784581071 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.003844 0.012597 -0.005566 Rot= 1.000000 -0.000610 0.000430 0.000219 Ang= -0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937632544 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554525 -0.000554739 0.000729387 2 6 0.001026348 0.000693073 -0.001303009 3 6 -0.000728409 0.000793767 0.000628553 4 1 0.000339222 -0.000978589 -0.000112496 5 6 0.000048450 0.000002801 -0.000039961 6 1 -0.000003996 0.000009834 -0.000007940 7 1 0.000008449 -0.000004505 -0.000002797 8 1 0.000002091 0.000024023 -0.000005186 9 14 -0.000050781 0.000024507 -0.000011819 10 6 -0.000002520 0.000013483 -0.000008863 11 1 -0.000008507 -0.000003564 -0.000001233 12 1 0.000005374 -0.000002024 0.000006012 13 1 -0.000003553 -0.000008281 0.000002281 14 6 0.000009058 -0.000012719 -0.000015655 15 1 -0.000000356 0.000000800 0.000008370 16 1 -0.000005264 -0.000000993 0.000004848 17 1 -0.000035990 -0.000039402 -0.000003770 18 6 -0.000009100 0.000018451 0.000003711 19 6 0.000011080 0.000002776 0.000012547 20 6 -0.000013312 0.000003779 -0.000009130 21 6 0.000001080 -0.000006585 -0.000005889 22 6 -0.000008106 -0.000002925 0.000001880 23 6 0.000002122 0.000005246 0.000005130 24 1 0.000006394 -0.000004965 0.000004322 25 1 0.000000066 -0.000002979 0.000002664 26 1 -0.000002834 0.000000908 -0.000000814 27 1 -0.000002507 0.000007340 -0.000004921 28 1 0.000000747 0.000003049 0.000009911 29 6 0.000001723 0.000002491 0.000022041 30 1 -0.000003167 -0.000000757 0.000001577 31 1 -0.000000854 0.000001200 -0.000000344 32 1 0.000003983 -0.000002470 -0.000000441 33 1 0.000027416 0.000036209 0.000069107 34 1 -0.000059825 -0.000018238 0.000021924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303009 RMS 0.000262815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794526 RMS 0.000107140 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 52 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-04 DEPred=-2.34D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 9.1081D-01 5.4639D-01 Trust test= 9.66D-01 RLast= 1.82D-01 DXMaxT set to 5.46D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00064 0.00122 0.00254 0.00287 Eigenvalues --- 0.00559 0.01127 0.01193 0.01995 0.02031 Eigenvalues --- 0.02086 0.02134 0.02168 0.02417 0.02513 Eigenvalues --- 0.02539 0.02645 0.02716 0.02774 0.02943 Eigenvalues --- 0.03299 0.03566 0.03854 0.04316 0.04596 Eigenvalues --- 0.04963 0.05132 0.05235 0.05267 0.05501 Eigenvalues --- 0.07021 0.07117 0.08288 0.08885 0.11537 Eigenvalues --- 0.11791 0.12174 0.12266 0.12484 0.13009 Eigenvalues --- 0.13248 0.13989 0.14062 0.14390 0.14591 Eigenvalues --- 0.14853 0.14988 0.15577 0.15751 0.15965 Eigenvalues --- 0.16028 0.16074 0.16151 0.16655 0.16896 Eigenvalues --- 0.17139 0.18352 0.18899 0.19323 0.19690 Eigenvalues --- 0.19857 0.21609 0.22059 0.22776 0.23897 Eigenvalues --- 0.27989 0.31807 0.32381 0.33416 0.33578 Eigenvalues --- 0.33744 0.33763 0.33878 0.33952 0.33981 Eigenvalues --- 0.34056 0.34129 0.34248 0.34383 0.34534 Eigenvalues --- 0.34663 0.35096 0.35134 0.35138 0.35146 Eigenvalues --- 0.35227 0.35520 0.35838 0.37529 0.41430 Eigenvalues --- 0.41959 0.45403 0.46148 0.48119 0.60057 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.27902622D-06 EMin= 3.65781342D-04 Quartic linear search produced a step of -0.00160. Iteration 1 RMS(Cart)= 0.00385754 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52615 -0.00003 0.00000 0.00002 0.00002 2.52617 R2 2.84146 -0.00002 0.00000 -0.00010 -0.00010 2.84136 R3 2.05841 0.00006 0.00000 0.00001 0.00001 2.05842 R4 2.86353 0.00000 0.00000 0.00027 0.00027 2.86380 R5 2.07021 -0.00001 0.00000 -0.00008 -0.00008 2.07013 R6 2.08848 -0.00003 0.00000 -0.00003 -0.00003 2.08845 R7 2.92572 -0.00003 0.00000 -0.00033 -0.00033 2.92538 R8 3.63448 0.00002 0.00000 0.00029 0.00029 3.63477 R9 2.07547 0.00000 0.00000 -0.00001 -0.00001 2.07545 R10 2.06822 0.00000 0.00000 0.00001 0.00001 2.06823 R11 2.07248 -0.00001 0.00000 -0.00001 -0.00001 2.07247 R12 3.57857 0.00000 0.00000 0.00006 0.00007 3.57863 R13 3.58824 -0.00004 0.00000 -0.00006 -0.00006 3.58818 R14 3.58747 0.00000 0.00000 -0.00005 -0.00005 3.58742 R15 2.07204 0.00000 0.00000 0.00002 0.00002 2.07205 R16 2.06974 -0.00001 0.00000 -0.00010 -0.00010 2.06964 R17 2.07163 0.00000 0.00000 0.00003 0.00003 2.07167 R18 2.07240 0.00000 0.00000 -0.00001 -0.00001 2.07239 R19 2.07258 0.00000 0.00000 -0.00001 -0.00001 2.07257 R20 2.06897 0.00003 0.00000 0.00001 0.00001 2.06898 R21 2.66205 0.00000 0.00000 -0.00001 -0.00001 2.66204 R22 2.65753 0.00001 0.00000 0.00000 0.00000 2.65754 R23 2.63657 -0.00002 0.00000 -0.00008 -0.00008 2.63648 R24 2.05791 -0.00001 0.00000 -0.00003 -0.00003 2.05788 R25 2.63919 0.00000 0.00000 0.00001 0.00001 2.63920 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63619 0.00000 0.00000 -0.00001 -0.00001 2.63618 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63991 -0.00001 0.00000 -0.00001 -0.00001 2.63990 R30 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R31 2.05496 0.00000 0.00000 -0.00002 -0.00002 2.05494 R32 2.07622 0.00000 0.00000 0.00001 0.00001 2.07622 R33 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R34 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 A1 2.17207 0.00004 0.00000 0.00020 0.00020 2.17227 A2 2.09781 -0.00008 0.00000 -0.00046 -0.00046 2.09735 A3 2.01331 0.00004 0.00000 0.00026 0.00026 2.01357 A4 2.26702 -0.00035 0.00000 -0.00137 -0.00137 2.26565 A5 2.03546 0.00015 0.00000 0.00046 0.00046 2.03592 A6 1.98047 0.00021 0.00000 0.00095 0.00096 1.98143 A7 1.86313 0.00003 0.00000 -0.00009 -0.00009 1.86304 A8 1.90962 0.00002 0.00002 0.00038 0.00040 1.91002 A9 2.05982 -0.00017 -0.00001 -0.00128 -0.00129 2.05853 A10 1.86206 -0.00036 0.00005 -0.00040 -0.00036 1.86170 A11 1.81663 0.00032 -0.00005 0.00032 0.00027 1.81690 A12 1.93887 0.00014 0.00000 0.00105 0.00105 1.93992 A13 1.93476 -0.00001 0.00000 -0.00006 -0.00006 1.93469 A14 1.95100 0.00002 0.00000 -0.00003 -0.00003 1.95097 A15 1.94190 -0.00003 0.00000 -0.00004 -0.00004 1.94186 A16 1.87997 0.00000 0.00000 0.00013 0.00013 1.88010 A17 1.86901 0.00002 0.00000 0.00007 0.00007 1.86909 A18 1.88386 0.00001 0.00000 -0.00007 -0.00006 1.88379 A19 1.94215 0.00002 0.00001 0.00053 0.00054 1.94269 A20 1.94714 -0.00006 0.00000 -0.00079 -0.00080 1.94634 A21 1.86987 0.00004 0.00000 0.00059 0.00058 1.87045 A22 1.92769 0.00000 0.00000 -0.00016 -0.00016 1.92753 A23 1.91107 -0.00003 0.00000 -0.00037 -0.00038 1.91069 A24 1.86305 0.00003 0.00000 0.00022 0.00023 1.86328 A25 1.94354 0.00001 0.00000 -0.00023 -0.00023 1.94331 A26 1.93405 0.00000 0.00000 0.00015 0.00015 1.93420 A27 1.95189 0.00001 0.00000 0.00011 0.00011 1.95200 A28 1.88003 -0.00001 0.00000 -0.00005 -0.00005 1.87998 A29 1.87941 0.00000 0.00000 -0.00003 -0.00003 1.87938 A30 1.87156 0.00000 0.00000 0.00005 0.00005 1.87160 A31 1.91988 0.00001 0.00000 0.00010 0.00010 1.91997 A32 1.93770 0.00001 0.00000 0.00003 0.00003 1.93773 A33 1.97518 -0.00006 0.00000 -0.00043 -0.00044 1.97474 A34 1.87205 0.00000 0.00000 0.00010 0.00010 1.87215 A35 1.88143 0.00002 0.00000 0.00011 0.00012 1.88154 A36 1.87365 0.00003 0.00000 0.00012 0.00012 1.87378 A37 2.10342 0.00001 0.00000 0.00011 0.00011 2.10353 A38 2.13411 -0.00001 0.00000 -0.00012 -0.00011 2.13400 A39 2.04560 0.00000 0.00000 0.00001 0.00001 2.04561 A40 2.12289 0.00000 0.00000 0.00000 0.00000 2.12288 A41 2.09192 0.00000 0.00000 0.00001 0.00001 2.09193 A42 2.06838 -0.00001 0.00000 -0.00001 -0.00001 2.06837 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A44 2.09389 -0.00001 0.00000 -0.00004 -0.00004 2.09386 A45 2.09552 0.00000 0.00000 0.00003 0.00003 2.09555 A46 2.08722 0.00000 0.00000 0.00002 0.00002 2.08724 A47 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A48 2.09841 0.00000 0.00000 -0.00003 -0.00003 2.09838 A49 2.09519 -0.00001 0.00000 -0.00004 -0.00004 2.09515 A50 2.09558 0.00000 0.00000 0.00003 0.00003 2.09561 A51 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A52 2.12169 0.00000 0.00000 0.00001 0.00001 2.12170 A53 2.09028 0.00000 0.00000 0.00004 0.00004 2.09032 A54 2.07121 -0.00001 0.00000 -0.00005 -0.00005 2.07116 A55 1.94486 0.00000 0.00000 -0.00005 -0.00005 1.94481 A56 1.94333 0.00000 0.00000 0.00009 0.00009 1.94343 A57 1.94508 0.00000 0.00000 -0.00006 -0.00006 1.94503 A58 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A59 1.88446 0.00000 0.00000 0.00001 0.00001 1.88447 A60 1.88341 0.00000 0.00000 0.00001 0.00001 1.88341 D1 3.11362 0.00024 -0.00002 0.00130 0.00128 3.11489 D2 -0.00281 -0.00022 0.00003 -0.00112 -0.00108 -0.00389 D3 -0.02600 0.00023 -0.00002 0.00122 0.00120 -0.02480 D4 3.14076 -0.00022 0.00003 -0.00119 -0.00116 3.13960 D5 2.11883 0.00000 -0.00001 0.00024 0.00024 2.11906 D6 -2.09147 0.00000 -0.00001 0.00027 0.00026 -2.09121 D7 0.01248 0.00000 -0.00001 0.00030 0.00029 0.01277 D8 -1.02466 0.00000 0.00000 0.00031 0.00031 -1.02435 D9 1.04823 0.00001 0.00000 0.00034 0.00034 1.04856 D10 -3.13101 0.00000 0.00000 0.00037 0.00037 -3.13064 D11 -1.83260 -0.00079 0.00000 0.00000 0.00000 -1.83260 D12 2.44191 -0.00040 -0.00006 0.00033 0.00027 2.44218 D13 0.20277 -0.00047 -0.00007 -0.00042 -0.00050 0.20227 D14 1.28446 -0.00035 -0.00005 0.00235 0.00230 1.28676 D15 -0.72421 0.00004 -0.00011 0.00268 0.00256 -0.72165 D16 -2.96335 -0.00003 -0.00013 0.00192 0.00180 -2.96156 D17 0.91912 -0.00002 0.00001 -0.00162 -0.00161 0.91752 D18 3.01684 -0.00002 0.00001 -0.00151 -0.00150 3.01534 D19 -1.15873 -0.00002 0.00001 -0.00164 -0.00163 -1.16037 D20 -1.09024 0.00012 -0.00002 -0.00149 -0.00151 -1.09175 D21 1.00748 0.00013 -0.00002 -0.00139 -0.00141 1.00607 D22 3.11509 0.00013 -0.00002 -0.00152 -0.00154 3.11355 D23 -3.05940 -0.00012 0.00001 -0.00217 -0.00215 -3.06155 D24 -0.96168 -0.00012 0.00001 -0.00206 -0.00205 -0.96373 D25 1.14593 -0.00012 0.00001 -0.00219 -0.00218 1.14375 D26 1.04230 -0.00006 0.00008 -0.00129 -0.00121 1.04109 D27 -1.11929 -0.00003 0.00008 -0.00088 -0.00081 -1.12010 D28 3.13078 -0.00006 0.00008 -0.00107 -0.00099 3.12978 D29 3.10249 0.00011 0.00003 -0.00189 -0.00186 3.10063 D30 0.94089 0.00014 0.00003 -0.00148 -0.00145 0.93944 D31 -1.09222 0.00012 0.00003 -0.00167 -0.00164 -1.09386 D32 -1.18298 -0.00007 0.00006 -0.00171 -0.00165 -1.18462 D33 2.93861 -0.00004 0.00006 -0.00131 -0.00125 2.93737 D34 0.90550 -0.00006 0.00006 -0.00149 -0.00143 0.90406 D35 3.12381 0.00004 -0.00001 0.00098 0.00097 3.12478 D36 -1.06704 0.00004 -0.00001 0.00086 0.00086 -1.06618 D37 1.02013 0.00004 -0.00001 0.00110 0.00110 1.02123 D38 -0.98678 -0.00002 -0.00001 0.00022 0.00021 -0.98657 D39 1.10556 -0.00003 -0.00001 0.00010 0.00009 1.10566 D40 -3.09046 -0.00003 -0.00001 0.00034 0.00033 -3.09012 D41 1.05999 -0.00001 0.00000 0.00017 0.00016 1.06015 D42 -3.13086 -0.00001 0.00000 0.00005 0.00005 -3.13081 D43 -1.04369 -0.00001 0.00000 0.00029 0.00029 -1.04340 D44 -3.03125 -0.00002 -0.00001 0.00295 0.00294 -3.02831 D45 -0.96189 -0.00001 -0.00001 0.00315 0.00314 -0.95875 D46 1.14644 -0.00002 -0.00001 0.00303 0.00302 1.14945 D47 1.08220 0.00000 -0.00001 0.00295 0.00294 1.08514 D48 -3.13163 0.00001 -0.00001 0.00315 0.00314 -3.12849 D49 -1.02330 0.00000 -0.00001 0.00303 0.00302 -1.02029 D50 -0.99398 0.00001 -0.00001 0.00336 0.00335 -0.99064 D51 1.07537 0.00002 -0.00001 0.00356 0.00355 1.07892 D52 -3.09948 0.00002 -0.00001 0.00344 0.00342 -3.09606 D53 1.08702 -0.00002 0.00001 -0.00289 -0.00288 1.08414 D54 -2.06566 -0.00002 0.00001 -0.00308 -0.00307 -2.06873 D55 -3.08787 0.00001 0.00001 -0.00211 -0.00210 -3.08996 D56 0.04264 0.00001 0.00001 -0.00230 -0.00229 0.04035 D57 -1.00091 0.00001 0.00001 -0.00238 -0.00237 -1.00327 D58 2.12960 0.00001 0.00001 -0.00257 -0.00256 2.12704 D59 3.13236 0.00000 0.00000 -0.00021 -0.00021 3.13215 D60 -0.00795 0.00000 0.00000 -0.00021 -0.00021 -0.00816 D61 0.00131 0.00000 0.00000 -0.00003 -0.00003 0.00128 D62 -3.13900 0.00000 0.00000 -0.00003 -0.00003 -3.13903 D63 -3.12984 0.00000 0.00000 0.00016 0.00015 -3.12969 D64 0.01029 0.00000 0.00000 0.00022 0.00022 0.01050 D65 0.00101 0.00000 0.00000 -0.00003 -0.00003 0.00098 D66 3.14114 0.00000 0.00000 0.00003 0.00003 3.14117 D67 -0.00267 0.00000 0.00000 0.00010 0.00010 -0.00257 D68 3.14099 0.00000 0.00000 0.00007 0.00007 3.14106 D69 3.13766 0.00000 0.00000 0.00010 0.00010 3.13775 D70 -0.00187 0.00000 0.00000 0.00007 0.00007 -0.00180 D71 0.00169 0.00000 0.00000 -0.00012 -0.00012 0.00157 D72 -3.13964 0.00000 0.00000 -0.00003 -0.00003 -3.13967 D73 3.14121 0.00000 0.00000 -0.00009 -0.00009 3.14112 D74 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D75 0.00058 0.00000 0.00000 0.00006 0.00006 0.00064 D76 -3.14137 0.00000 0.00000 0.00005 0.00005 -3.14132 D77 -3.14127 0.00000 0.00000 -0.00003 -0.00003 -3.14130 D78 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D79 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00195 D80 3.14108 0.00000 0.00000 -0.00005 -0.00005 3.14103 D81 3.13999 0.00000 0.00000 0.00002 0.00002 3.14002 D82 -0.00015 0.00000 0.00000 -0.00004 -0.00004 -0.00019 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.013496 0.001800 NO RMS Displacement 0.003858 0.001200 NO Predicted change in Energy=-1.136857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562672 0.566791 0.534332 2 6 0 0.540834 -0.117201 0.852837 3 6 0 1.572531 0.152343 1.929666 4 1 0 2.468447 0.550641 1.419693 5 6 0 1.993139 -1.184926 2.586359 6 1 0 2.304527 -1.913148 1.825470 7 1 0 2.828222 -1.051263 3.281064 8 1 0 1.160878 -1.634539 3.141295 9 14 0 1.161534 1.479591 3.259742 10 6 0 -0.406610 1.028245 4.220694 11 1 0 -0.631981 1.775829 4.990499 12 1 0 -1.270628 0.969356 3.550264 13 1 0 -0.314463 0.055605 4.717993 14 6 0 0.993689 3.207542 2.490722 15 1 0 0.874826 3.959563 3.280029 16 1 0 1.892014 3.473365 1.920440 17 1 0 0.138449 3.295656 1.812844 18 6 0 2.636145 1.552450 4.453082 19 6 0 3.912173 1.930578 3.991361 20 6 0 5.009350 2.002653 4.850141 21 6 0 4.856137 1.698730 6.204637 22 6 0 3.603092 1.322469 6.688729 23 6 0 2.510775 1.250494 5.820856 24 1 0 1.544416 0.954247 6.221960 25 1 0 3.474922 1.084399 7.741913 26 1 0 5.708255 1.755461 6.877262 27 1 0 5.982427 2.297219 4.464622 28 1 0 4.057680 2.176121 2.940445 29 6 0 -1.493143 0.204934 -0.589965 30 1 0 -2.514578 0.029826 -0.225097 31 1 0 -1.560287 1.014450 -1.329931 32 1 0 -1.160152 -0.699954 -1.109841 33 1 0 -0.840306 1.453476 1.102850 34 1 0 0.764235 -1.000376 0.244448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336793 0.000000 3 C 2.584146 1.515458 0.000000 4 H 3.157816 2.117317 1.105160 0.000000 5 C 3.716382 2.500865 1.548046 2.144579 0.000000 6 H 4.004743 2.698528 2.193839 2.502355 1.098282 7 H 4.654116 3.464232 2.202658 2.481982 1.094460 8 H 3.822661 2.814926 2.197828 3.073867 1.096705 9 Si 3.351708 2.954354 1.923437 2.440645 2.871352 10 C 3.718408 3.681326 3.151668 4.042235 3.650749 11 H 4.617792 4.698862 4.106614 4.885120 4.630033 12 H 3.123957 3.426093 3.373041 4.323811 4.027681 13 H 4.222077 3.962427 3.368215 4.343780 3.377544 14 C 3.636384 3.733854 3.159761 3.221978 4.505755 15 H 4.595231 4.756345 4.099414 4.197764 5.310138 16 H 4.049068 3.982164 3.336367 3.020817 4.706735 17 H 3.094005 3.568070 3.456972 3.621956 4.910582 18 C 5.153693 4.487742 3.075582 3.198936 3.375105 19 C 5.816804 5.040800 3.589796 3.256079 3.919578 20 C 7.192728 6.359234 4.874890 4.509158 4.937904 21 C 7.924464 7.110641 5.607920 5.469448 5.440971 22 C 7.470022 6.745940 5.304814 5.444803 5.070347 23 C 6.153118 5.516564 4.150615 4.456660 4.081812 24 H 6.077751 5.566208 4.366650 4.906985 4.242052 25 H 8.277639 7.583672 6.186278 6.424045 5.824539 26 H 8.998346 8.154926 6.644766 6.460110 6.392168 27 H 7.828146 6.963142 5.520297 4.966909 5.618507 28 H 5.452245 4.688885 3.360553 2.735057 3.960347 29 C 1.503583 2.514460 3.968584 4.455607 4.916798 30 H 2.162175 3.243316 4.621955 5.273245 5.449717 31 H 2.161276 3.234164 4.602472 4.899617 5.727253 32 H 2.159846 2.661777 4.175233 4.596658 4.882657 33 H 1.089267 2.106438 2.863277 3.444321 4.146128 34 H 2.073820 1.095465 2.195920 2.586734 2.651191 6 7 8 9 10 6 H 0.000000 7 H 1.770834 0.000000 8 H 1.765489 1.771943 0.000000 9 Si 3.856714 3.030433 3.116382 0.000000 10 C 4.662527 3.958711 3.273002 1.893731 0.000000 11 H 5.678824 4.784101 4.273700 2.509975 1.096482 12 H 4.905658 4.577766 3.586049 2.502030 1.095204 13 H 4.370559 3.628552 2.742115 2.516505 1.096279 14 C 5.327507 4.703995 4.888451 1.898783 3.114959 15 H 6.216793 5.378116 5.603129 2.496573 3.334599 16 H 5.403121 4.816642 5.302427 2.510472 4.068593 17 H 5.641249 5.318482 5.207396 2.537382 3.352012 18 C 4.361729 2.861790 3.748879 1.898380 3.096312 19 C 4.695726 3.251284 4.582827 2.881783 4.417996 20 C 5.638989 4.067644 5.564176 4.196266 5.538799 21 C 6.223623 4.496908 5.843773 4.729749 5.664105 22 C 5.983876 4.224596 5.224231 4.212344 4.717570 23 C 5.100419 3.442296 4.162414 2.903833 3.334823 24 H 5.303664 3.784059 4.042204 3.032709 2.795897 25 H 6.734939 4.987830 5.823496 5.059427 5.241033 26 H 7.110884 5.394899 6.791774 5.816806 6.706547 27 H 6.182173 4.749963 6.360601 5.035996 6.518403 28 H 4.586811 3.470389 4.790922 2.995792 4.783988 29 C 4.974223 5.936083 4.934551 4.846885 5.000083 30 H 5.586031 6.481314 5.254682 5.268749 5.020501 31 H 5.784823 6.692343 5.866323 5.356282 5.669268 32 H 4.700201 5.942271 4.932828 5.406838 5.654123 33 H 4.663294 4.947366 4.206642 2.942826 3.176455 34 H 2.388573 3.672011 2.991857 3.924294 4.614837 11 12 13 14 15 11 H 0.000000 12 H 1.769900 0.000000 13 H 1.770381 1.764308 0.000000 14 C 3.307792 3.355479 4.075132 0.000000 15 H 3.156719 3.690168 4.327013 1.096662 0.000000 16 H 4.321741 4.350713 4.937198 1.096756 1.766223 17 H 3.605680 3.227352 4.375266 1.094859 1.770777 18 C 3.319542 4.051907 3.319157 3.047597 3.205073 19 C 4.655273 5.289608 4.680595 3.521379 3.721324 20 C 5.647633 6.495807 5.670224 4.810836 4.836221 21 C 5.621345 6.716766 5.625395 5.566703 5.432821 22 C 4.585342 5.807564 4.564644 5.290155 5.100680 23 C 3.292778 4.419687 3.259760 4.149865 4.058471 24 H 2.632147 3.881065 2.554390 4.393492 4.258548 25 H 4.991493 6.332725 4.956001 6.183790 5.910624 26 H 6.615050 7.771209 6.620052 6.601319 6.415621 27 H 6.655733 7.430079 6.688785 5.441734 5.500385 28 H 5.133797 5.497184 5.174157 3.264065 3.664224 29 C 5.860963 4.216082 5.439301 4.968966 5.889089 30 H 5.813359 4.084542 5.410666 5.457242 6.262332 31 H 6.433451 4.888992 6.248908 5.092135 5.987921 32 H 6.604742 4.951301 5.937147 5.733378 6.717380 33 H 3.906549 2.531677 3.911498 2.892486 3.736610 34 H 5.672895 4.353038 4.721365 4.775456 5.816183 16 17 18 19 20 16 H 0.000000 17 H 1.765827 0.000000 18 C 3.264647 4.030894 0.000000 19 C 3.278712 4.566220 1.408693 0.000000 20 C 4.523707 5.884105 2.447946 1.395168 0.000000 21 C 5.503608 6.640376 2.831556 2.417315 1.396604 22 C 5.503701 6.298529 2.446629 2.782287 2.412595 23 C 4.531807 5.086725 1.406308 2.402807 2.784045 24 H 4.996985 5.186448 2.163018 3.396332 3.871280 25 H 6.488629 7.153709 3.426226 3.869605 3.400000 26 H 6.487294 7.683962 3.918639 3.403675 2.158424 27 H 4.958594 6.494680 3.428180 2.155075 1.087324 28 H 2.722749 4.229091 2.167441 1.088985 2.140726 29 C 5.333297 4.241244 6.655760 7.292725 8.666542 30 H 5.989937 4.675191 7.122758 7.917987 9.287603 31 H 5.341307 4.238708 7.165384 7.687865 9.073586 32 H 5.992906 5.117945 7.101500 7.659664 8.993788 33 H 3.494850 2.203561 4.829033 5.581862 6.968662 34 H 4.908686 4.615991 5.266267 5.704329 6.946337 21 22 23 24 25 21 C 0.000000 22 C 1.395005 0.000000 23 C 2.418456 1.396975 0.000000 24 H 3.394415 2.142803 1.087426 0.000000 25 H 2.156009 1.087337 2.155835 2.460498 0.000000 26 H 1.087082 2.157485 3.405123 4.290562 2.487111 27 H 2.157399 3.399709 3.871352 4.958604 4.301064 28 H 3.394170 3.871047 3.398010 4.310199 4.958383 29 C 9.418673 8.955438 7.630411 7.496036 9.740396 30 H 9.922407 9.321899 7.955989 7.674277 10.022948 31 H 9.920104 9.542236 8.231830 8.165407 10.375769 32 H 9.769904 9.359294 8.081740 7.987890 10.149945 33 H 7.651003 7.138837 5.790555 5.669340 7.926826 34 H 7.717039 7.415084 6.262040 6.337183 8.240515 26 27 28 29 30 26 H 0.000000 27 H 2.487872 0.000000 28 H 4.289509 2.458136 0.000000 29 C 10.489221 9.263404 6.867387 0.000000 30 H 11.001650 9.966625 7.604065 1.098690 0.000000 31 H 10.988122 9.597649 7.151723 1.098806 1.760913 32 H 10.816557 9.543276 7.204332 1.095435 1.774774 33 H 8.736057 7.652653 5.281026 2.202425 2.567764 34 H 8.719645 7.477535 5.310868 2.691612 3.468776 31 32 33 34 31 H 0.000000 32 H 1.774185 0.000000 33 H 2.574789 3.104121 0.000000 34 H 3.455662 2.372260 3.054963 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866686 0.3048439 0.2970195 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2374239899 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001097 -0.000420 -0.000492 Rot= 1.000000 0.000011 0.000081 -0.000012 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937633671 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539765 -0.000585843 0.000676501 2 6 0.000920927 0.000701262 -0.001081234 3 6 -0.000718999 0.000821791 0.000492082 4 1 0.000347175 -0.000930650 -0.000109233 5 6 -0.000001575 -0.000010542 0.000020521 6 1 0.000007614 0.000003665 0.000000520 7 1 0.000006153 -0.000001340 -0.000002801 8 1 0.000005011 -0.000002511 -0.000003546 9 14 0.000002804 -0.000010469 0.000012318 10 6 0.000014176 -0.000003800 0.000000906 11 1 -0.000004495 -0.000005155 -0.000001025 12 1 -0.000010201 -0.000007320 0.000000272 13 1 -0.000001936 -0.000001482 -0.000005416 14 6 0.000003109 -0.000005028 0.000003057 15 1 -0.000005847 0.000003978 0.000002956 16 1 -0.000005496 0.000005403 0.000001263 17 1 -0.000007691 0.000001057 0.000002747 18 6 -0.000009298 0.000000818 -0.000012961 19 6 -0.000010898 0.000002547 0.000002818 20 6 0.000012341 0.000003116 0.000007980 21 6 0.000007465 0.000002567 0.000001860 22 6 -0.000003262 -0.000000443 -0.000002522 23 6 0.000002524 -0.000001379 0.000001309 24 1 0.000002270 -0.000006461 0.000002747 25 1 0.000002369 -0.000002645 -0.000001117 26 1 0.000002007 0.000000438 -0.000000425 27 1 -0.000001010 0.000003848 0.000000387 28 1 -0.000000966 0.000002639 -0.000000758 29 6 -0.000002138 0.000004941 0.000009750 30 1 -0.000000639 -0.000001920 -0.000001254 31 1 -0.000001243 0.000001184 -0.000001094 32 1 -0.000002597 -0.000001628 -0.000005964 33 1 -0.000009677 0.000010859 -0.000004856 34 1 0.000001788 0.000008504 -0.000005791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081234 RMS 0.000243285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781304 RMS 0.000094469 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 52 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.13D-06 DEPred=-1.14D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 9.1892D-01 4.3384D-02 Trust test= 9.91D-01 RLast= 1.45D-02 DXMaxT set to 5.46D-01 ITU= 1 1 0 Eigenvalues --- 0.00037 0.00063 0.00122 0.00254 0.00290 Eigenvalues --- 0.00552 0.01123 0.01192 0.01996 0.02030 Eigenvalues --- 0.02086 0.02135 0.02168 0.02420 0.02517 Eigenvalues --- 0.02560 0.02646 0.02718 0.02776 0.02945 Eigenvalues --- 0.03304 0.03566 0.03841 0.04312 0.04601 Eigenvalues --- 0.04964 0.05134 0.05238 0.05266 0.05505 Eigenvalues --- 0.07022 0.07118 0.08285 0.08936 0.11535 Eigenvalues --- 0.11792 0.12185 0.12266 0.12475 0.13035 Eigenvalues --- 0.13246 0.13997 0.14067 0.14382 0.14589 Eigenvalues --- 0.14843 0.15002 0.15613 0.15756 0.15986 Eigenvalues --- 0.16028 0.16081 0.16151 0.16696 0.16940 Eigenvalues --- 0.17118 0.18396 0.18909 0.19440 0.19701 Eigenvalues --- 0.19875 0.21624 0.22058 0.22756 0.23550 Eigenvalues --- 0.27587 0.31821 0.32602 0.33399 0.33583 Eigenvalues --- 0.33743 0.33764 0.33883 0.33952 0.33986 Eigenvalues --- 0.34061 0.34135 0.34232 0.34384 0.34494 Eigenvalues --- 0.34663 0.35095 0.35131 0.35137 0.35145 Eigenvalues --- 0.35235 0.35513 0.35814 0.37541 0.41428 Eigenvalues --- 0.41960 0.45404 0.46147 0.48149 0.60081 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.89837793D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99010 0.00990 Iteration 1 RMS(Cart)= 0.00118829 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52617 0.00000 0.00000 0.00000 0.00000 2.52618 R2 2.84136 0.00000 0.00000 0.00001 0.00001 2.84137 R3 2.05842 0.00001 0.00000 0.00002 0.00002 2.05844 R4 2.86380 0.00002 0.00000 0.00007 0.00007 2.86387 R5 2.07013 0.00000 0.00000 -0.00001 -0.00001 2.07012 R6 2.08845 -0.00001 0.00000 -0.00002 -0.00002 2.08843 R7 2.92538 0.00003 0.00000 0.00010 0.00010 2.92548 R8 3.63477 0.00000 0.00000 0.00003 0.00003 3.63480 R9 2.07545 0.00000 0.00000 -0.00001 -0.00001 2.07545 R10 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 R11 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R12 3.57863 0.00000 0.00000 0.00001 0.00001 3.57864 R13 3.58818 0.00001 0.00000 0.00004 0.00004 3.58823 R14 3.58742 0.00000 0.00000 0.00001 0.00001 3.58742 R15 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R16 2.06964 0.00001 0.00000 0.00002 0.00002 2.06966 R17 2.07167 -0.00001 0.00000 -0.00002 -0.00002 2.07165 R18 2.07239 0.00000 0.00000 0.00000 0.00000 2.07240 R19 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R20 2.06898 0.00000 0.00000 0.00001 0.00001 2.06900 R21 2.66204 0.00000 0.00000 0.00001 0.00001 2.66205 R22 2.65754 0.00001 0.00000 0.00002 0.00002 2.65756 R23 2.63648 0.00002 0.00000 0.00003 0.00004 2.63652 R24 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R25 2.63920 0.00000 0.00000 -0.00001 -0.00001 2.63919 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63618 0.00000 0.00000 0.00001 0.00001 2.63619 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63990 0.00000 0.00000 0.00000 0.00001 2.63991 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R32 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 R33 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 R34 2.07007 0.00000 0.00000 0.00001 0.00001 2.07008 A1 2.17227 0.00001 0.00000 0.00003 0.00003 2.17230 A2 2.09735 0.00001 0.00000 0.00007 0.00007 2.09742 A3 2.01357 -0.00002 0.00000 -0.00010 -0.00010 2.01347 A4 2.26565 0.00000 0.00001 -0.00001 0.00000 2.26565 A5 2.03592 0.00000 0.00000 -0.00001 -0.00001 2.03591 A6 1.98143 0.00000 -0.00001 0.00002 0.00001 1.98144 A7 1.86304 -0.00001 0.00000 -0.00001 -0.00001 1.86303 A8 1.91002 -0.00007 0.00000 0.00007 0.00007 1.91008 A9 2.05853 0.00008 0.00001 -0.00005 -0.00004 2.05849 A10 1.86170 -0.00028 0.00000 0.00006 0.00007 1.86177 A11 1.81690 0.00026 0.00000 0.00010 0.00010 1.81700 A12 1.93992 -0.00001 -0.00001 -0.00016 -0.00017 1.93976 A13 1.93469 0.00000 0.00000 0.00001 0.00001 1.93470 A14 1.95097 0.00000 0.00000 0.00001 0.00001 1.95097 A15 1.94186 0.00000 0.00000 0.00001 0.00001 1.94187 A16 1.88010 0.00000 0.00000 -0.00004 -0.00004 1.88006 A17 1.86909 0.00000 0.00000 0.00000 0.00000 1.86909 A18 1.88379 0.00000 0.00000 0.00002 0.00002 1.88381 A19 1.94269 0.00000 -0.00001 -0.00012 -0.00013 1.94256 A20 1.94634 0.00000 0.00001 0.00004 0.00005 1.94639 A21 1.87045 0.00000 -0.00001 0.00005 0.00004 1.87049 A22 1.92753 0.00000 0.00000 -0.00009 -0.00009 1.92743 A23 1.91069 0.00001 0.00000 0.00007 0.00007 1.91077 A24 1.86328 0.00000 0.00000 0.00007 0.00007 1.86335 A25 1.94331 0.00000 0.00000 0.00002 0.00002 1.94334 A26 1.93420 0.00001 0.00000 0.00000 0.00000 1.93420 A27 1.95200 0.00000 0.00000 0.00003 0.00003 1.95204 A28 1.87998 -0.00001 0.00000 -0.00001 -0.00001 1.87997 A29 1.87938 0.00000 0.00000 0.00001 0.00001 1.87939 A30 1.87160 -0.00001 0.00000 -0.00007 -0.00007 1.87154 A31 1.91997 0.00000 0.00000 0.00005 0.00005 1.92002 A32 1.93773 0.00001 0.00000 0.00015 0.00015 1.93788 A33 1.97474 0.00000 0.00000 -0.00013 -0.00013 1.97461 A34 1.87215 0.00000 0.00000 0.00002 0.00002 1.87217 A35 1.88154 0.00000 0.00000 -0.00005 -0.00005 1.88150 A36 1.87378 0.00000 0.00000 -0.00004 -0.00004 1.87374 A37 2.10353 0.00000 0.00000 0.00004 0.00004 2.10356 A38 2.13400 0.00001 0.00000 0.00000 0.00001 2.13400 A39 2.04561 -0.00001 0.00000 -0.00004 -0.00004 2.04557 A40 2.12288 0.00001 0.00000 0.00003 0.00003 2.12292 A41 2.09193 0.00000 0.00000 -0.00002 -0.00002 2.09191 A42 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A44 2.09386 0.00000 0.00000 0.00001 0.00001 2.09386 A45 2.09555 0.00000 0.00000 0.00000 0.00000 2.09554 A46 2.08724 -0.00001 0.00000 -0.00002 -0.00002 2.08721 A47 2.09756 0.00000 0.00000 0.00001 0.00001 2.09757 A48 2.09838 0.00000 0.00000 0.00001 0.00001 2.09840 A49 2.09515 0.00001 0.00000 0.00002 0.00002 2.09518 A50 2.09561 0.00000 0.00000 -0.00002 -0.00002 2.09559 A51 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A52 2.12170 0.00000 0.00000 0.00001 0.00001 2.12171 A53 2.09032 0.00000 0.00000 0.00002 0.00002 2.09034 A54 2.07116 0.00000 0.00000 -0.00003 -0.00003 2.07113 A55 1.94481 0.00000 0.00000 0.00000 0.00000 1.94481 A56 1.94343 0.00000 0.00000 -0.00001 -0.00001 1.94342 A57 1.94503 0.00001 0.00000 0.00005 0.00005 1.94508 A58 1.85902 0.00000 0.00000 -0.00001 -0.00001 1.85901 A59 1.88447 0.00000 0.00000 -0.00001 -0.00001 1.88446 A60 1.88341 0.00000 0.00000 -0.00002 -0.00002 1.88339 D1 3.11489 0.00021 -0.00001 0.00008 0.00006 3.11496 D2 -0.00389 -0.00020 0.00001 0.00004 0.00005 -0.00384 D3 -0.02480 0.00021 -0.00001 0.00018 0.00017 -0.02463 D4 3.13960 -0.00020 0.00001 0.00014 0.00015 3.13976 D5 2.11906 0.00000 0.00000 0.00026 0.00026 2.11932 D6 -2.09121 0.00000 0.00000 0.00025 0.00024 -2.09097 D7 0.01277 0.00000 0.00000 0.00025 0.00024 0.01302 D8 -1.02435 0.00000 0.00000 0.00016 0.00016 -1.02419 D9 1.04856 0.00000 0.00000 0.00015 0.00014 1.04871 D10 -3.13064 0.00000 0.00000 0.00015 0.00014 -3.13049 D11 -1.83260 -0.00078 0.00000 0.00000 0.00000 -1.83260 D12 2.44218 -0.00042 0.00000 -0.00011 -0.00011 2.44207 D13 0.20227 -0.00040 0.00000 0.00009 0.00010 0.20237 D14 1.28676 -0.00039 -0.00002 0.00004 0.00001 1.28677 D15 -0.72165 -0.00002 -0.00003 -0.00007 -0.00009 -0.72174 D16 -2.96156 -0.00001 -0.00002 0.00013 0.00011 -2.96144 D17 0.91752 -0.00007 0.00002 0.00033 0.00035 0.91786 D18 3.01534 -0.00008 0.00001 0.00029 0.00030 3.01564 D19 -1.16037 -0.00007 0.00002 0.00032 0.00033 -1.16003 D20 -1.09175 0.00012 0.00001 0.00027 0.00029 -1.09146 D21 1.00607 0.00011 0.00001 0.00023 0.00024 1.00632 D22 3.11355 0.00012 0.00002 0.00026 0.00027 3.11383 D23 -3.06155 -0.00004 0.00002 0.00019 0.00021 -3.06134 D24 -0.96373 -0.00004 0.00002 0.00015 0.00017 -0.96356 D25 1.14375 -0.00004 0.00002 0.00018 0.00020 1.14395 D26 1.04109 -0.00010 0.00001 -0.00015 -0.00014 1.04095 D27 -1.12010 -0.00009 0.00001 0.00003 0.00004 -1.12006 D28 3.12978 -0.00009 0.00001 -0.00011 -0.00010 3.12968 D29 3.10063 0.00013 0.00002 -0.00012 -0.00010 3.10053 D30 0.93944 0.00014 0.00001 0.00007 0.00008 0.93952 D31 -1.09386 0.00014 0.00002 -0.00007 -0.00006 -1.09392 D32 -1.18462 -0.00005 0.00002 -0.00006 -0.00004 -1.18467 D33 2.93737 -0.00004 0.00001 0.00012 0.00014 2.93750 D34 0.90406 -0.00005 0.00001 -0.00001 0.00000 0.90406 D35 3.12478 0.00000 -0.00001 0.00008 0.00007 3.12486 D36 -1.06618 0.00000 -0.00001 0.00009 0.00008 -1.06610 D37 1.02123 0.00000 -0.00001 0.00003 0.00002 1.02124 D38 -0.98657 0.00000 0.00000 -0.00002 -0.00002 -0.98659 D39 1.10566 0.00000 0.00000 -0.00002 -0.00002 1.10564 D40 -3.09012 0.00000 0.00000 -0.00008 -0.00008 -3.09020 D41 1.06015 0.00000 0.00000 0.00006 0.00006 1.06021 D42 -3.13081 0.00000 0.00000 0.00006 0.00006 -3.13075 D43 -1.04340 0.00000 0.00000 0.00000 0.00000 -1.04341 D44 -3.02831 0.00000 -0.00003 0.00057 0.00054 -3.02776 D45 -0.95875 0.00000 -0.00003 0.00072 0.00069 -0.95806 D46 1.14945 0.00000 -0.00003 0.00069 0.00066 1.15011 D47 1.08514 0.00000 -0.00003 0.00077 0.00074 1.08588 D48 -3.12849 0.00000 -0.00003 0.00091 0.00088 -3.12761 D49 -1.02029 0.00000 -0.00003 0.00088 0.00085 -1.01943 D50 -0.99064 0.00000 -0.00003 0.00069 0.00066 -0.98998 D51 1.07892 0.00000 -0.00004 0.00084 0.00080 1.07973 D52 -3.09606 0.00000 -0.00003 0.00081 0.00077 -3.09529 D53 1.08414 0.00000 0.00003 0.00170 0.00173 1.08588 D54 -2.06873 0.00000 0.00003 0.00190 0.00193 -2.06680 D55 -3.08996 0.00000 0.00002 0.00162 0.00164 -3.08832 D56 0.04035 0.00000 0.00002 0.00182 0.00184 0.04219 D57 -1.00327 0.00000 0.00002 0.00159 0.00162 -1.00166 D58 2.12704 0.00000 0.00003 0.00178 0.00181 2.12885 D59 3.13215 0.00000 0.00000 0.00022 0.00023 3.13238 D60 -0.00816 0.00000 0.00000 0.00019 0.00019 -0.00797 D61 0.00128 0.00000 0.00000 0.00004 0.00004 0.00132 D62 -3.13903 0.00000 0.00000 0.00001 0.00001 -3.13902 D63 -3.12969 0.00000 0.00000 -0.00021 -0.00021 -3.12989 D64 0.01050 0.00000 0.00000 -0.00017 -0.00018 0.01033 D65 0.00098 0.00000 0.00000 -0.00002 -0.00002 0.00096 D66 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D67 -0.00257 0.00000 0.00000 -0.00003 -0.00003 -0.00260 D68 3.14106 0.00000 0.00000 -0.00002 -0.00002 3.14104 D69 3.13775 0.00000 0.00000 0.00001 0.00000 3.13776 D70 -0.00180 0.00000 0.00000 0.00001 0.00001 -0.00178 D71 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D72 -3.13967 0.00000 0.00000 -0.00002 -0.00002 -3.13969 D73 3.14112 0.00000 0.00000 -0.00001 -0.00001 3.14111 D74 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D75 0.00064 0.00000 0.00000 0.00003 0.00003 0.00067 D76 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14133 D77 -3.14130 0.00000 0.00000 0.00004 0.00004 -3.14125 D78 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D79 -0.00195 0.00000 0.00000 -0.00001 -0.00001 -0.00196 D80 3.14103 0.00000 0.00000 -0.00005 -0.00004 3.14099 D81 3.14002 0.00000 0.00000 0.00001 0.00001 3.14003 D82 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00020 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006130 0.001800 NO RMS Displacement 0.001188 0.001200 YES Predicted change in Energy=-1.982562D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562630 0.566687 0.534333 2 6 0 0.540698 -0.117500 0.853042 3 6 0 1.572512 0.152118 1.929793 4 1 0 2.468513 0.550006 1.419675 5 6 0 1.992735 -1.185030 2.587103 6 1 0 2.304235 -1.913572 1.826569 7 1 0 2.827663 -1.051266 3.281976 8 1 0 1.160252 -1.634319 3.141962 9 14 0 1.161753 1.479810 3.259521 10 6 0 -0.406629 1.028924 4.220313 11 1 0 -0.632041 1.776706 4.989910 12 1 0 -1.270548 0.970003 3.549740 13 1 0 -0.314769 0.056371 4.717816 14 6 0 0.994121 3.207628 2.490098 15 1 0 0.875950 3.959953 3.279222 16 1 0 1.892111 3.473050 1.919103 17 1 0 0.138447 3.295762 1.812760 18 6 0 2.636273 1.552662 4.452978 19 6 0 3.912007 1.932387 3.991746 20 6 0 5.009168 2.004231 4.850595 21 6 0 4.856229 1.698484 6.204708 22 6 0 3.603468 1.320653 6.688331 23 6 0 2.511186 1.248901 5.820392 24 1 0 1.545088 0.951362 6.221173 25 1 0 3.475510 1.081155 7.741217 26 1 0 5.708319 1.755006 6.877389 27 1 0 5.982007 2.300039 4.465427 28 1 0 4.057303 2.179363 2.941138 29 6 0 -1.493283 0.204700 -0.589780 30 1 0 -2.514802 0.030289 -0.224818 31 1 0 -1.560034 1.013877 -1.330159 32 1 0 -1.160773 -0.700617 -1.109229 33 1 0 -0.840000 1.453739 1.102428 34 1 0 0.763833 -1.000933 0.244939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336795 0.000000 3 C 2.584184 1.515495 0.000000 4 H 3.157838 2.117335 1.105149 0.000000 5 C 3.716485 2.500999 1.548098 2.144668 0.000000 6 H 4.005056 2.698832 2.193889 2.502352 1.098279 7 H 4.654181 3.464369 2.202712 2.482182 1.094462 8 H 3.822628 2.814915 2.197879 3.073939 1.096703 9 Si 3.351707 2.954361 1.923452 2.440737 2.871246 10 C 3.718124 3.681064 3.151550 4.042200 3.650468 11 H 4.617481 4.698618 4.106538 4.885162 4.629774 12 H 3.123539 3.425705 3.372855 4.323674 4.027388 13 H 4.221776 3.962138 3.368096 4.343739 3.377216 14 C 3.636353 3.733902 3.159845 3.222204 4.505784 15 H 4.595452 4.756507 4.099483 4.197846 5.310093 16 H 4.048492 3.981815 3.336292 3.020903 4.706809 17 H 3.094145 3.568363 3.457272 3.622554 4.910752 18 C 5.153728 4.487807 3.075642 3.199124 3.374995 19 C 5.817321 5.041748 3.590856 3.257331 3.921087 20 C 7.193162 6.359984 4.875655 4.510090 4.938993 21 C 7.924528 7.110691 5.607936 5.469619 5.440710 22 C 7.469708 6.745327 5.304144 5.444333 5.068825 23 C 6.152738 5.515835 4.149795 4.456073 4.080070 24 H 6.077056 5.564899 4.365259 4.905934 4.239225 25 H 8.277103 7.582667 6.185237 6.423243 5.822294 26 H 8.998404 8.154958 6.644762 6.460264 6.391865 27 H 7.828811 6.964313 5.521472 4.968285 5.620329 28 H 5.453184 4.690654 3.362548 2.737500 3.963196 29 C 1.503589 2.514484 3.968641 4.455668 4.916935 30 H 2.162177 3.243410 4.622048 5.273319 5.449935 31 H 2.161278 3.234108 4.602473 4.899587 5.727329 32 H 2.159891 2.661867 4.175363 4.596861 4.882840 33 H 1.089279 2.106493 2.863383 3.444363 4.146293 34 H 2.073809 1.095460 2.195955 2.586764 2.651381 6 7 8 9 10 6 H 0.000000 7 H 1.770807 0.000000 8 H 1.765485 1.771953 0.000000 9 Si 3.856639 3.030200 3.116348 0.000000 10 C 4.662304 3.958322 3.272739 1.893737 0.000000 11 H 5.678608 4.783724 4.273443 2.509997 1.096480 12 H 4.905446 4.577397 3.585745 2.502043 1.095215 13 H 4.370259 3.628137 2.741794 2.516529 1.096270 14 C 5.327604 4.703948 4.888454 1.898807 3.114883 15 H 6.216791 5.377872 5.603173 2.496633 3.334905 16 H 5.403156 4.816857 5.302473 2.510607 4.068602 17 H 5.641629 5.318564 5.207356 2.537312 3.351413 18 C 4.361542 2.861523 3.748900 1.898383 3.096399 19 C 4.697267 3.252962 4.584287 2.881819 4.418044 20 C 5.640086 4.068856 5.565306 4.196324 5.538893 21 C 6.223160 4.496506 5.843650 4.729809 5.664257 22 C 5.982052 4.222692 5.222825 4.212368 4.717743 23 C 5.098498 3.440128 4.160765 2.903850 3.335009 24 H 5.300632 3.780794 4.039231 3.032752 2.796186 25 H 6.732260 4.985153 5.821286 5.059446 5.241230 26 H 7.110347 5.394473 6.791602 5.816869 6.706701 27 H 6.184181 4.752019 6.362394 5.036053 6.518473 28 H 4.589948 3.473492 4.793476 2.995823 4.783982 29 C 4.974632 5.936204 4.934484 4.846880 4.999715 30 H 5.586583 6.481459 5.254727 5.268661 5.020046 31 H 5.785107 6.692420 5.866239 5.356340 5.669066 32 H 4.700686 5.942496 4.932705 5.406881 5.653677 33 H 4.663623 4.947447 4.206758 2.942914 3.176395 34 H 2.388996 3.672264 2.991834 3.924300 4.614531 11 12 13 14 15 11 H 0.000000 12 H 1.769901 0.000000 13 H 1.770381 1.764267 0.000000 14 C 3.307718 3.355374 4.075088 0.000000 15 H 3.157064 3.690587 4.327276 1.096664 0.000000 16 H 4.321895 4.350475 4.937288 1.096755 1.766234 17 H 3.604922 3.226689 4.374746 1.094866 1.770754 18 C 3.319694 4.051985 3.319289 3.047700 3.204917 19 C 4.654991 5.289654 4.681053 3.520688 3.719725 20 C 5.647514 6.495897 5.670634 4.810480 4.835034 21 C 5.621651 6.716914 5.625532 5.567020 5.432801 22 C 4.586083 5.807731 4.564419 5.290986 5.101694 23 C 3.293654 4.419859 3.259421 4.150778 4.059722 24 H 2.633836 3.881328 2.553461 4.394909 4.260803 25 H 4.992540 6.332922 4.955538 6.184935 5.912240 26 H 6.615377 7.771362 6.620175 6.601674 6.415636 27 H 6.655418 7.430144 6.689330 5.441015 5.498564 28 H 5.133181 5.497176 5.174814 3.262492 3.661394 29 C 5.860536 4.215558 5.438885 4.968945 5.889343 30 H 5.812758 4.083935 5.410218 5.456996 6.262409 31 H 6.433222 4.888675 6.248640 5.092212 5.988303 32 H 6.604255 4.950658 5.936599 5.733507 6.717712 33 H 3.906414 2.531543 3.911462 2.892361 3.736846 34 H 5.672609 4.352586 4.721006 4.775537 5.816341 16 17 18 19 20 16 H 0.000000 17 H 1.765808 0.000000 18 C 3.265301 4.030916 0.000000 19 C 3.278638 4.565799 1.408696 0.000000 20 C 4.524059 5.883911 2.447987 1.395186 0.000000 21 C 5.504678 6.640629 2.831611 2.417326 1.396600 22 C 5.505187 6.299096 2.446650 2.782264 2.412581 23 C 4.533227 5.087302 1.406321 2.402790 2.784051 24 H 4.998714 5.187384 2.163044 3.396331 3.871287 25 H 6.490402 7.154513 3.426244 3.869581 3.399980 26 H 6.488429 7.684261 3.918696 3.403695 2.158430 27 H 4.958524 6.494250 3.428215 2.155096 1.087324 28 H 2.721440 4.228122 2.167427 1.088983 2.140734 29 C 5.332683 4.241392 6.655798 7.293315 8.667056 30 H 5.989148 4.674909 7.122709 7.918414 9.287971 31 H 5.340650 4.239078 7.165470 7.688275 9.073970 32 H 5.992528 5.118304 7.101617 7.660663 8.994658 33 H 3.494138 2.203401 4.829125 5.582010 6.968828 34 H 4.908396 4.616357 5.266352 5.705605 6.947369 21 22 23 24 25 21 C 0.000000 22 C 1.395012 0.000000 23 C 2.418481 1.396978 0.000000 24 H 3.394424 2.142788 1.087428 0.000000 25 H 2.156000 1.087336 2.155836 2.460469 0.000000 26 H 1.087085 2.157500 3.405150 4.290566 2.487109 27 H 2.157393 3.399699 3.871359 4.958611 4.301047 28 H 3.394174 3.871021 3.397991 4.310202 4.958356 29 C 9.418745 8.955061 7.629969 7.495217 9.739742 30 H 9.922388 9.321476 7.955510 7.673454 10.022269 31 H 9.920249 9.542120 8.231673 8.165066 10.375504 32 H 9.770039 9.358711 8.081061 7.986583 10.148902 33 H 7.651155 7.138938 5.790647 5.669443 7.926914 34 H 7.717085 7.414215 6.261043 6.335392 8.239081 26 27 28 29 30 26 H 0.000000 27 H 2.487876 0.000000 28 H 4.289523 2.458150 0.000000 29 C 10.489287 9.264207 6.868456 0.000000 30 H 11.001624 9.967243 7.604891 1.098689 0.000000 31 H 10.988270 9.598198 7.152399 1.098810 1.760910 32 H 10.816680 9.544633 7.206114 1.095440 1.774768 33 H 8.736213 7.652827 5.281189 2.202373 2.567637 34 H 8.719664 7.479189 5.313258 2.691631 3.468939 31 32 33 34 31 H 0.000000 32 H 1.774178 0.000000 33 H 2.574764 3.104122 0.000000 34 H 3.455539 2.372355 3.054993 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866709 0.3048162 0.2970388 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2320160811 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000078 0.000076 -0.000045 Rot= 1.000000 -0.000010 -0.000004 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937633688 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000544103 -0.000575755 0.000670224 2 6 0.000929440 0.000698827 -0.001064184 3 6 -0.000731865 0.000813243 0.000500415 4 1 0.000353636 -0.000931180 -0.000103246 5 6 -0.000001131 0.000001843 -0.000004442 6 1 0.000004245 0.000002270 -0.000003412 7 1 0.000003682 0.000001926 -0.000003714 8 1 0.000003343 0.000000283 -0.000002585 9 14 -0.000004460 -0.000000804 0.000001199 10 6 0.000008459 -0.000001845 0.000000143 11 1 -0.000001254 -0.000005284 0.000001883 12 1 -0.000001993 -0.000004764 0.000001081 13 1 0.000000455 -0.000005601 -0.000000271 14 6 -0.000000560 -0.000006589 0.000002629 15 1 -0.000004539 0.000000447 0.000003844 16 1 -0.000003709 0.000003419 0.000003013 17 1 -0.000004274 0.000001075 0.000003010 18 6 -0.000001508 -0.000002689 0.000001010 19 6 -0.000004515 0.000000873 0.000000424 20 6 0.000000868 0.000002929 0.000002321 21 6 -0.000000210 0.000002029 -0.000001668 22 6 -0.000000725 -0.000002422 -0.000002461 23 6 0.000004396 -0.000001282 0.000002070 24 1 0.000000485 -0.000003358 0.000000044 25 1 0.000000460 -0.000002723 -0.000000538 26 1 -0.000000010 0.000001348 -0.000000986 27 1 -0.000002188 0.000003954 -0.000001439 28 1 0.000000040 0.000005032 -0.000001546 29 6 0.000001535 0.000002901 0.000002912 30 1 -0.000000378 -0.000002111 0.000000292 31 1 -0.000001768 0.000000654 0.000000780 32 1 -0.000000392 0.000000412 -0.000002446 33 1 -0.000002859 0.000000263 -0.000000607 34 1 0.000001399 0.000002678 -0.000003750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064184 RMS 0.000242785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783159 RMS 0.000094572 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 52 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-08 DEPred=-1.98D-08 R= 8.73D-01 Trust test= 8.73D-01 RLast= 5.01D-03 DXMaxT set to 5.46D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00041 0.00066 0.00124 0.00253 0.00293 Eigenvalues --- 0.00547 0.01120 0.01197 0.01996 0.02031 Eigenvalues --- 0.02085 0.02136 0.02168 0.02413 0.02510 Eigenvalues --- 0.02533 0.02646 0.02715 0.02820 0.02951 Eigenvalues --- 0.03250 0.03562 0.03801 0.04319 0.04584 Eigenvalues --- 0.04966 0.05130 0.05230 0.05265 0.05454 Eigenvalues --- 0.07020 0.07116 0.08286 0.09044 0.11536 Eigenvalues --- 0.11769 0.12190 0.12211 0.12404 0.13079 Eigenvalues --- 0.13271 0.13855 0.14063 0.14409 0.14558 Eigenvalues --- 0.14730 0.15039 0.15510 0.15753 0.15985 Eigenvalues --- 0.16035 0.16086 0.16150 0.16652 0.16847 Eigenvalues --- 0.17100 0.18416 0.18909 0.19458 0.19685 Eigenvalues --- 0.19925 0.21659 0.22065 0.22791 0.23477 Eigenvalues --- 0.27797 0.31819 0.32564 0.33370 0.33597 Eigenvalues --- 0.33735 0.33763 0.33888 0.33930 0.33983 Eigenvalues --- 0.34064 0.34115 0.34171 0.34379 0.34412 Eigenvalues --- 0.34664 0.35109 0.35133 0.35140 0.35152 Eigenvalues --- 0.35228 0.35503 0.35857 0.37546 0.41455 Eigenvalues --- 0.41912 0.45437 0.46142 0.48219 0.60154 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.02239983D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89461 0.10516 0.00022 Iteration 1 RMS(Cart)= 0.00036421 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52618 0.00000 0.00000 0.00000 0.00000 2.52617 R2 2.84137 0.00000 0.00000 0.00000 0.00000 2.84137 R3 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R4 2.86387 0.00000 -0.00001 0.00001 0.00000 2.86387 R5 2.07012 0.00000 0.00000 0.00000 0.00000 2.07012 R6 2.08843 0.00000 0.00000 -0.00001 -0.00001 2.08842 R7 2.92548 0.00000 -0.00001 0.00001 0.00000 2.92548 R8 3.63480 0.00000 0.00000 -0.00001 -0.00001 3.63479 R9 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 R10 2.06823 0.00000 0.00000 0.00000 0.00000 2.06823 R11 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R12 3.57864 0.00000 0.00000 -0.00001 -0.00002 3.57863 R13 3.58823 0.00000 0.00000 -0.00001 -0.00001 3.58821 R14 3.58742 0.00000 0.00000 -0.00001 -0.00001 3.58741 R15 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R16 2.06966 0.00000 0.00000 0.00001 0.00000 2.06966 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 R19 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 R20 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R21 2.66205 0.00000 0.00000 0.00000 0.00000 2.66205 R22 2.65756 0.00000 0.00000 0.00000 0.00000 2.65756 R23 2.63652 0.00000 0.00000 0.00001 0.00000 2.63652 R24 2.05788 0.00000 0.00000 0.00001 0.00001 2.05789 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63991 0.00000 0.00000 -0.00001 -0.00001 2.63990 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R32 2.07622 0.00000 0.00000 0.00000 0.00000 2.07622 R33 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R34 2.07008 0.00000 0.00000 0.00000 0.00000 2.07009 A1 2.17230 0.00000 0.00000 0.00001 0.00001 2.17231 A2 2.09742 0.00000 -0.00001 0.00002 0.00001 2.09743 A3 2.01347 0.00000 0.00001 -0.00003 -0.00002 2.01344 A4 2.26565 0.00000 0.00000 0.00000 0.00000 2.26564 A5 2.03591 0.00001 0.00000 -0.00001 -0.00001 2.03590 A6 1.98144 0.00000 0.00000 0.00001 0.00001 1.98145 A7 1.86303 0.00000 0.00000 0.00002 0.00002 1.86306 A8 1.91008 -0.00009 -0.00001 -0.00001 -0.00001 1.91007 A9 2.05849 0.00009 0.00000 -0.00002 -0.00002 2.05847 A10 1.86177 -0.00028 -0.00001 0.00001 0.00001 1.86177 A11 1.81700 0.00026 -0.00001 0.00003 0.00001 1.81702 A12 1.93976 0.00001 0.00002 -0.00002 -0.00001 1.93975 A13 1.93470 0.00000 0.00000 0.00001 0.00001 1.93471 A14 1.95097 0.00000 0.00000 -0.00001 -0.00001 1.95096 A15 1.94187 0.00000 0.00000 0.00000 0.00000 1.94187 A16 1.88006 0.00000 0.00000 -0.00001 -0.00001 1.88005 A17 1.86909 0.00000 0.00000 0.00001 0.00001 1.86909 A18 1.88381 0.00000 0.00000 0.00001 0.00000 1.88381 A19 1.94256 0.00000 0.00001 0.00001 0.00003 1.94259 A20 1.94639 0.00000 0.00000 -0.00002 -0.00002 1.94637 A21 1.87049 0.00000 0.00000 0.00000 -0.00001 1.87049 A22 1.92743 0.00000 0.00001 0.00001 0.00002 1.92745 A23 1.91077 0.00000 -0.00001 -0.00001 -0.00002 1.91075 A24 1.86335 0.00000 -0.00001 0.00000 -0.00001 1.86334 A25 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A26 1.93420 0.00000 0.00000 0.00003 0.00003 1.93423 A27 1.95204 0.00000 0.00000 0.00000 0.00000 1.95204 A28 1.87997 0.00000 0.00000 -0.00002 -0.00002 1.87995 A29 1.87939 0.00000 0.00000 0.00000 0.00000 1.87939 A30 1.87154 0.00000 0.00001 -0.00002 -0.00001 1.87153 A31 1.92002 0.00000 -0.00001 0.00002 0.00001 1.92003 A32 1.93788 0.00000 -0.00002 0.00000 -0.00001 1.93787 A33 1.97461 0.00000 0.00001 0.00001 0.00002 1.97463 A34 1.87217 0.00000 0.00000 -0.00001 -0.00002 1.87215 A35 1.88150 0.00000 0.00000 -0.00001 -0.00001 1.88149 A36 1.87374 0.00000 0.00000 0.00000 0.00000 1.87375 A37 2.10356 0.00000 0.00000 -0.00001 -0.00001 2.10355 A38 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A39 2.04557 0.00000 0.00000 0.00000 0.00000 2.04557 A40 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A41 2.09191 0.00000 0.00000 0.00001 0.00001 2.09192 A42 2.06836 0.00000 0.00000 -0.00001 -0.00001 2.06835 A43 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A44 2.09386 0.00000 0.00000 -0.00001 -0.00001 2.09386 A45 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A46 2.08721 0.00000 0.00000 0.00000 0.00000 2.08722 A47 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09242 0.00000 0.00000 -0.00001 -0.00001 2.09241 A52 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A53 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A54 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 A55 1.94481 0.00000 0.00000 0.00000 0.00000 1.94481 A56 1.94342 0.00000 0.00000 0.00000 0.00000 1.94342 A57 1.94508 0.00000 -0.00001 0.00002 0.00002 1.94509 A58 1.85901 0.00000 0.00000 0.00000 0.00000 1.85901 A59 1.88446 0.00000 0.00000 -0.00001 -0.00001 1.88445 A60 1.88339 0.00000 0.00000 -0.00001 -0.00001 1.88338 D1 3.11496 0.00020 -0.00001 0.00002 0.00001 3.11497 D2 -0.00384 -0.00020 -0.00001 0.00002 0.00001 -0.00383 D3 -0.02463 0.00020 -0.00002 0.00005 0.00004 -0.02460 D4 3.13976 -0.00020 -0.00002 0.00005 0.00003 3.13979 D5 2.11932 0.00000 -0.00003 0.00005 0.00002 2.11935 D6 -2.09097 0.00000 -0.00003 0.00005 0.00002 -2.09095 D7 0.01302 0.00000 -0.00003 0.00005 0.00002 0.01304 D8 -1.02419 0.00000 -0.00002 0.00002 0.00000 -1.02418 D9 1.04871 0.00000 -0.00002 0.00002 0.00000 1.04871 D10 -3.13049 0.00000 -0.00002 0.00002 0.00000 -3.13049 D11 -1.83260 -0.00078 0.00000 0.00000 0.00000 -1.83260 D12 2.44207 -0.00041 0.00001 -0.00002 -0.00001 2.44206 D13 0.20237 -0.00040 -0.00001 0.00004 0.00003 0.20240 D14 1.28677 -0.00039 0.00000 0.00001 0.00000 1.28678 D15 -0.72174 -0.00002 0.00001 -0.00002 -0.00001 -0.72175 D16 -2.96144 -0.00001 -0.00001 0.00004 0.00003 -2.96141 D17 0.91786 -0.00008 -0.00004 0.00000 -0.00004 0.91783 D18 3.01564 -0.00008 -0.00003 -0.00002 -0.00005 3.01560 D19 -1.16003 -0.00008 -0.00003 -0.00001 -0.00005 -1.16008 D20 -1.09146 0.00012 -0.00003 -0.00003 -0.00006 -1.09152 D21 1.00632 0.00012 -0.00003 -0.00005 -0.00007 1.00625 D22 3.11383 0.00012 -0.00003 -0.00004 -0.00007 3.11375 D23 -3.06134 -0.00004 -0.00002 -0.00005 -0.00008 -3.06142 D24 -0.96356 -0.00004 -0.00002 -0.00007 -0.00009 -0.96365 D25 1.14395 -0.00004 -0.00002 -0.00007 -0.00009 1.14386 D26 1.04095 -0.00010 0.00002 -0.00009 -0.00007 1.04088 D27 -1.12006 -0.00010 0.00000 -0.00010 -0.00010 -1.12016 D28 3.12968 -0.00010 0.00001 -0.00009 -0.00008 3.12960 D29 3.10053 0.00014 0.00001 -0.00005 -0.00004 3.10049 D30 0.93952 0.00014 -0.00001 -0.00006 -0.00007 0.93945 D31 -1.09392 0.00014 0.00001 -0.00006 -0.00005 -1.09397 D32 -1.18467 -0.00004 0.00000 -0.00004 -0.00003 -1.18470 D33 2.93750 -0.00004 -0.00001 -0.00005 -0.00006 2.93744 D34 0.90406 -0.00004 0.00000 -0.00004 -0.00004 0.90402 D35 3.12486 0.00000 -0.00001 -0.00002 -0.00003 3.12483 D36 -1.06610 0.00000 -0.00001 -0.00002 -0.00003 -1.06613 D37 1.02124 0.00000 0.00000 -0.00002 -0.00002 1.02122 D38 -0.98659 0.00000 0.00000 -0.00002 -0.00002 -0.98661 D39 1.10564 0.00000 0.00000 -0.00003 -0.00002 1.10562 D40 -3.09020 0.00000 0.00001 -0.00003 -0.00002 -3.09022 D41 1.06021 0.00000 -0.00001 -0.00002 -0.00003 1.06018 D42 -3.13075 0.00000 -0.00001 -0.00002 -0.00003 -3.13078 D43 -1.04341 0.00000 0.00000 -0.00002 -0.00002 -1.04343 D44 -3.02776 0.00000 -0.00006 -0.00018 -0.00023 -3.02800 D45 -0.95806 0.00000 -0.00007 -0.00018 -0.00025 -0.95832 D46 1.15011 0.00000 -0.00007 -0.00017 -0.00024 1.14987 D47 1.08588 0.00000 -0.00008 -0.00019 -0.00027 1.08561 D48 -3.12761 0.00000 -0.00009 -0.00019 -0.00029 -3.12789 D49 -1.01943 0.00000 -0.00009 -0.00019 -0.00028 -1.01971 D50 -0.98998 0.00000 -0.00007 -0.00019 -0.00026 -0.99023 D51 1.07973 0.00000 -0.00009 -0.00019 -0.00028 1.07945 D52 -3.09529 0.00000 -0.00008 -0.00018 -0.00027 -3.09555 D53 1.08588 0.00000 -0.00018 -0.00035 -0.00053 1.08534 D54 -2.06680 0.00000 -0.00020 -0.00040 -0.00060 -2.06740 D55 -3.08832 0.00000 -0.00017 -0.00034 -0.00051 -3.08883 D56 0.04219 0.00000 -0.00019 -0.00039 -0.00058 0.04161 D57 -1.00166 0.00000 -0.00017 -0.00033 -0.00050 -1.00216 D58 2.12885 0.00000 -0.00019 -0.00038 -0.00057 2.12828 D59 3.13238 0.00000 -0.00002 -0.00005 -0.00007 3.13230 D60 -0.00797 0.00000 -0.00002 -0.00005 -0.00007 -0.00804 D61 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D62 -3.13902 0.00000 0.00000 -0.00001 -0.00001 -3.13903 D63 -3.12989 0.00000 0.00002 0.00005 0.00008 -3.12982 D64 0.01033 0.00000 0.00002 0.00006 0.00007 0.01040 D65 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D66 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D67 -0.00260 0.00000 0.00000 -0.00001 -0.00001 -0.00261 D68 3.14104 0.00000 0.00000 -0.00002 -0.00001 3.14103 D69 3.13776 0.00000 0.00000 0.00000 0.00000 3.13775 D70 -0.00178 0.00000 0.00000 -0.00001 -0.00001 -0.00180 D71 0.00157 0.00000 0.00000 0.00001 0.00001 0.00158 D72 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D73 3.14111 0.00000 0.00000 0.00002 0.00002 3.14113 D74 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D75 0.00067 0.00000 0.00000 -0.00001 -0.00001 0.00066 D76 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14126 D78 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D79 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D80 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D81 3.14003 0.00000 0.00000 -0.00001 -0.00001 3.14002 D82 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001873 0.001800 NO RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-8.973034D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3368 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5155 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0955 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1051 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5481 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9235 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0945 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0967 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8937 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8988 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8984 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0952 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0968 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4063 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.395 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0874 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.4635 -DE/DX = 0.0 ! ! A2 A(2,1,33) 120.1733 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.3631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.8121 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6488 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.5279 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.7439 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.4398 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 117.9428 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.6713 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 104.1065 -DE/DX = 0.0003 ! ! A12 A(5,3,9) 111.1398 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8503 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.7825 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.261 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7195 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0908 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.9344 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.3006 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.52 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.1715 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.4337 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.4788 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.762 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.345 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8216 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.8434 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7143 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6814 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2312 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.0091 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.0323 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.1369 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2673 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8017 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3575 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5253 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2694 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2024 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6342 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8575 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5083 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9646 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9695 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0658 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5886 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1821 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2293 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0449 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0684 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8867 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5652 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7677 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.667 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4294 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3495 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4446 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5136 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9715 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9104 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.4739 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) -0.2199 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) -1.4113 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) 179.8949 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 121.4282 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.8036 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.7458 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.6816 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 60.0865 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.364 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -105.0001 -DE/DX = -0.0008 ! ! D12 D(1,2,3,5) 139.9204 -DE/DX = -0.0004 ! ! D13 D(1,2,3,9) 11.5951 -DE/DX = -0.0004 ! ! D14 D(34,2,3,4) 73.7266 -DE/DX = -0.0004 ! ! D15 D(34,2,3,5) -41.3529 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -169.6782 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.5897 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 172.7837 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -66.465 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -62.5363 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 57.6577 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 178.4091 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -175.4019 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.2079 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.5435 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 59.6422 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -64.1748 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) 179.3176 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 177.6474 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 53.8304 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -62.6771 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -67.8764 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 168.3066 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 51.799 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 179.0412 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.0831 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.513 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.5273 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.3485 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.0554 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.7454 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.3789 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.7828 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -173.4781 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -54.8929 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 65.8965 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 62.2161 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.1987 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -58.4093 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -56.7215 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.8638 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.3468 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.2161 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -118.4191 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -176.9476 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.4172 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -57.3909 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 121.974 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.4719 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.4566 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0757 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8528 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.3297 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.5917 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0552 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9765 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1492 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9683 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7803 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1022 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0898 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8912 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9723 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0087 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0384 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9848 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9806 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0038 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1126 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9652 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9105 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01075996 RMS(Int)= 0.00513902 Iteration 2 RMS(Cart)= 0.00010345 RMS(Int)= 0.00513881 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00513881 Iteration 1 RMS(Cart)= 0.00653121 RMS(Int)= 0.00313594 Iteration 2 RMS(Cart)= 0.00397301 RMS(Int)= 0.00348886 Iteration 3 RMS(Cart)= 0.00241972 RMS(Int)= 0.00398717 Iteration 4 RMS(Cart)= 0.00147480 RMS(Int)= 0.00436199 Iteration 5 RMS(Cart)= 0.00089929 RMS(Int)= 0.00461037 Iteration 6 RMS(Cart)= 0.00054852 RMS(Int)= 0.00476803 Iteration 7 RMS(Cart)= 0.00033462 RMS(Int)= 0.00486627 Iteration 8 RMS(Cart)= 0.00020416 RMS(Int)= 0.00492692 Iteration 9 RMS(Cart)= 0.00012457 RMS(Int)= 0.00496419 Iteration 10 RMS(Cart)= 0.00007601 RMS(Int)= 0.00498702 Iteration 11 RMS(Cart)= 0.00004638 RMS(Int)= 0.00500099 Iteration 12 RMS(Cart)= 0.00002830 RMS(Int)= 0.00500952 Iteration 13 RMS(Cart)= 0.00001727 RMS(Int)= 0.00501473 Iteration 14 RMS(Cart)= 0.00001054 RMS(Int)= 0.00501792 Iteration 15 RMS(Cart)= 0.00000643 RMS(Int)= 0.00501986 Iteration 16 RMS(Cart)= 0.00000392 RMS(Int)= 0.00502105 Iteration 17 RMS(Cart)= 0.00000239 RMS(Int)= 0.00502177 Iteration 18 RMS(Cart)= 0.00000146 RMS(Int)= 0.00502221 Iteration 19 RMS(Cart)= 0.00000089 RMS(Int)= 0.00502248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546826 0.586031 0.526087 2 6 0 0.527584 -0.131790 0.869045 3 6 0 1.566081 0.128944 1.941555 4 1 0 2.446858 0.561954 1.433413 5 6 0 1.989547 -1.204424 2.604440 6 1 0 2.305374 -1.934479 1.847147 7 1 0 2.822411 -1.065284 3.300736 8 1 0 1.157401 -1.654750 3.158963 9 14 0 1.154603 1.461718 3.265962 10 6 0 -0.406969 1.008043 4.236473 11 1 0 -0.632653 1.758833 5.003058 12 1 0 -1.273695 0.941058 3.570284 13 1 0 -0.307809 0.038687 4.738802 14 6 0 0.974554 3.184431 2.487945 15 1 0 0.855896 3.940418 3.273492 16 1 0 1.868650 3.451426 1.911593 17 1 0 0.115482 3.264434 1.813900 18 6 0 2.634217 1.548632 4.452155 19 6 0 3.905968 1.931781 3.982820 20 6 0 5.006690 2.014003 4.836172 21 6 0 4.861437 1.715542 6.192757 22 6 0 3.612751 1.334521 6.684362 23 6 0 2.516870 1.252358 5.821899 24 1 0 1.554070 0.952526 6.228870 25 1 0 3.490774 1.100641 7.739221 26 1 0 5.716314 1.780160 6.861164 27 1 0 5.976309 2.312213 4.444779 28 1 0 4.045261 2.173239 2.930112 29 6 0 -1.472581 0.243215 -0.608052 30 1 0 -2.504869 0.107990 -0.256796 31 1 0 -1.500495 1.045732 -1.358200 32 1 0 -1.163644 -0.678869 -1.112441 33 1 0 -0.802044 1.488535 1.080130 34 1 0 0.740356 -1.016836 0.259566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336879 0.000000 3 C 2.583961 1.515498 0.000000 4 H 3.128252 2.117405 1.105204 0.000000 5 C 3.736103 2.509875 1.548098 2.168071 0.000000 6 H 4.029046 2.714204 2.193896 2.534437 1.098281 7 H 4.666613 3.471421 2.202707 2.505163 1.094464 8 H 3.854546 2.821312 2.197877 3.090955 1.096703 9 Si 3.341946 2.945782 1.923448 2.416140 2.871071 10 C 3.736927 3.675892 3.151569 4.024981 3.647167 11 H 4.628834 4.691553 4.106552 4.863978 4.627115 12 H 3.149844 3.419400 3.372923 4.307256 4.023020 13 H 4.254843 3.962570 3.368115 4.334466 3.373228 14 C 3.593768 3.717250 3.159818 3.187021 4.506199 15 H 4.557167 4.740468 4.099482 4.163060 5.310573 16 H 3.995577 3.965451 3.336365 2.985302 4.708672 17 H 3.044824 3.549213 3.457142 3.589357 4.909965 18 C 5.143893 4.483346 3.075636 3.181421 3.377716 19 C 5.795465 5.036605 3.590551 3.241127 3.925351 20 C 7.173387 6.356486 4.875453 4.498884 4.943890 21 C 7.914306 7.108925 5.607975 5.460065 5.445179 22 C 7.469047 6.744348 5.304384 5.434025 5.072159 23 C 6.154335 5.513971 4.150075 4.443014 4.082387 24 H 6.088499 5.563914 4.365719 4.893468 4.240114 25 H 8.282290 7.582789 6.185593 6.414294 5.825202 26 H 8.988107 8.153770 6.644810 6.452430 6.396580 27 H 7.803021 6.960433 5.521133 4.958705 5.625643 28 H 5.420870 4.683504 3.361952 2.718683 3.967446 29 C 1.503602 2.514579 3.968252 4.430709 4.939847 30 H 2.162258 3.243576 4.626642 5.251903 5.487155 31 H 2.161330 3.234237 4.597040 4.858882 5.739870 32 H 2.159910 2.661924 4.175027 4.588762 4.902451 33 H 1.089318 2.106638 2.863313 3.396871 4.167557 34 H 2.072934 1.095465 2.196297 2.604351 2.663476 6 7 8 9 10 6 H 0.000000 7 H 1.770804 0.000000 8 H 1.765489 1.771956 0.000000 9 Si 3.856353 3.027958 3.118305 0.000000 10 C 4.660914 3.950087 3.270894 1.893732 0.000000 11 H 5.677352 4.776087 4.272883 2.509993 1.096481 12 H 4.903840 4.569042 3.580171 2.502065 1.095221 13 H 4.368498 3.617328 2.740521 2.516530 1.096275 14 C 5.327752 4.704815 4.888903 1.898807 3.114903 15 H 6.216901 5.378195 5.604456 2.496645 3.334813 16 H 5.403967 4.820794 5.304229 2.510601 4.068616 17 H 5.641403 5.318327 5.205109 2.537330 3.351584 18 C 4.361910 2.862471 3.756991 1.898384 3.096379 19 C 4.697975 3.259100 4.593100 2.881814 4.418037 20 C 5.641089 4.075616 5.575823 4.196326 5.538890 21 C 6.224181 4.500489 5.855139 4.729817 5.664247 22 C 5.982829 4.222870 5.233825 4.212378 4.717722 23 C 5.098952 3.438180 4.170211 2.903862 3.334981 24 H 5.300825 3.775476 4.047167 3.032767 2.796141 25 H 6.733027 4.983783 5.832286 5.059458 5.241203 26 H 7.111500 5.398878 6.803572 5.816880 6.706696 27 H 6.185293 4.760609 6.372754 5.036050 6.518473 28 H 4.590574 3.481487 4.800584 2.995824 4.783995 29 C 5.004328 5.952962 4.970863 4.836821 5.018956 30 H 5.633532 6.512489 5.309132 5.256818 5.039915 31 H 5.800047 6.696984 5.895912 5.348408 5.700666 32 H 4.729673 5.959370 4.958275 5.396925 5.659427 33 H 4.686298 4.958807 4.247495 2.933777 3.217057 34 H 2.410760 3.685922 2.997894 3.918322 4.607850 11 12 13 14 15 11 H 0.000000 12 H 1.769896 0.000000 13 H 1.770383 1.764269 0.000000 14 C 3.307754 3.355414 4.075110 0.000000 15 H 3.156975 3.690447 4.327221 1.096668 0.000000 16 H 4.321869 4.350579 4.937294 1.096757 1.766226 17 H 3.605173 3.226883 4.374891 1.094871 1.770756 18 C 3.319656 4.051989 3.319279 3.047694 3.205045 19 C 4.655091 5.289671 4.680943 3.520933 3.720310 20 C 5.647580 6.495916 5.670560 4.810633 4.835508 21 C 5.621591 6.716921 5.625560 5.566967 5.432912 22 C 4.585878 5.807723 4.564557 5.290762 5.101468 23 C 3.293404 4.419848 3.259586 4.150529 4.059418 24 H 2.633345 3.881297 2.553820 4.394515 4.260189 25 H 4.992239 6.332903 4.955753 6.184613 5.911823 26 H 6.615316 7.771371 6.620212 6.601614 6.415744 27 H 6.655545 7.430166 6.689208 5.441279 5.499236 28 H 5.133393 5.497216 5.174639 3.263014 3.662360 29 C 5.872575 4.240877 5.476073 4.921831 5.844442 30 H 5.822073 4.105646 5.457827 5.394857 6.200417 31 H 6.459665 4.934810 6.293654 5.049033 5.948475 32 H 6.604822 4.956227 5.956878 5.697347 6.682273 33 H 3.935875 2.592885 3.966385 2.830955 3.683928 34 H 5.664822 4.341728 4.719781 4.761425 5.802712 16 17 18 19 20 16 H 0.000000 17 H 1.765817 0.000000 18 C 3.265146 4.030930 0.000000 19 C 3.278714 4.565957 1.408698 0.000000 20 C 4.524008 5.884015 2.447993 1.395192 0.000000 21 C 5.504401 6.640598 2.831618 2.417334 1.396603 22 C 5.504771 6.298957 2.446655 2.782270 2.412585 23 C 4.532834 5.087157 1.406324 2.402795 2.784056 24 H 4.998235 5.187140 2.163048 3.396337 3.871295 25 H 6.489894 7.154301 3.426250 3.869590 3.399990 26 H 6.488136 7.684222 3.918706 3.403705 2.158435 27 H 4.958599 6.494424 3.428220 2.155098 1.087326 28 H 2.721907 4.228452 2.167439 1.088989 2.140739 29 C 5.273050 4.185159 6.646473 7.270223 8.646168 30 H 5.916768 4.595340 7.117574 7.899328 9.273334 31 H 5.275419 4.194787 7.149054 7.651236 9.036108 32 H 5.949700 5.074374 7.095790 7.647100 8.983907 33 H 3.417145 2.129339 4.814774 5.548644 6.937245 34 H 4.895672 4.597357 5.267460 5.707720 6.952188 21 22 23 24 25 21 C 0.000000 22 C 1.395015 0.000000 23 C 2.418485 1.396979 0.000000 24 H 3.394432 2.142792 1.087431 0.000000 25 H 2.156008 1.087339 2.155837 2.460471 0.000000 26 H 1.087088 2.157506 3.405157 4.290577 2.487119 27 H 2.157402 3.399708 3.871366 4.958621 4.301062 28 H 3.394183 3.871034 3.398004 4.310218 4.958372 29 C 9.409492 8.957168 7.634026 7.510476 9.749207 30 H 9.921865 9.333237 7.967306 7.697538 10.043374 31 H 9.896452 9.534752 8.230172 8.179407 10.376842 32 H 9.767329 9.362576 8.084608 7.996391 10.157863 33 H 7.633184 7.135934 5.792697 5.687539 7.932354 34 H 7.723468 7.420077 6.264566 6.338226 8.245832 26 27 28 29 30 26 H 0.000000 27 H 2.487889 0.000000 28 H 4.289534 2.458145 0.000000 29 C 10.480058 9.235682 6.833022 0.000000 30 H 11.002243 9.944535 7.571383 1.098765 0.000000 31 H 10.962649 9.548881 7.100444 1.098879 1.761028 32 H 10.814760 9.529334 7.183972 1.095486 1.774869 33 H 8.717476 7.612186 5.233318 2.202363 2.567662 34 H 8.727225 7.484236 5.313266 2.690275 3.473232 31 32 33 34 31 H 0.000000 32 H 1.774293 0.000000 33 H 2.574755 3.104153 0.000000 34 H 3.448589 2.371042 3.054376 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2848916 0.3050838 0.2976386 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.5051826469 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002641 -0.007204 0.002591 Rot= 1.000000 0.000005 -0.000257 -0.000443 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937234876 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001029164 -0.000781304 0.001052609 2 6 0.002805422 0.001089452 -0.002962969 3 6 -0.003086203 0.003842524 0.002368176 4 1 0.001642399 -0.004138547 -0.000436834 5 6 0.001080323 0.001042441 -0.001815712 6 1 0.000028812 -0.000132478 -0.000003791 7 1 -0.000011225 -0.000024133 -0.000049725 8 1 -0.000104621 0.000358260 -0.000158545 9 14 -0.000781859 -0.000554129 0.000979696 10 6 -0.000008846 0.000229803 0.000138548 11 1 -0.000099623 -0.000034071 0.000044334 12 1 -0.000015764 0.000005835 -0.000128940 13 1 0.000041720 -0.000000680 0.000000484 14 6 0.000083914 0.000102712 -0.000002790 15 1 0.000051234 -0.000027878 0.000031173 16 1 0.000006346 0.000070074 -0.000035440 17 1 0.000230843 0.000289258 0.000273646 18 6 0.000021799 0.000086280 -0.000043281 19 6 0.000003545 -0.000017301 0.000043809 20 6 0.000016004 0.000003650 -0.000006218 21 6 0.000006410 0.000005949 -0.000011816 22 6 -0.000007112 -0.000009540 -0.000010144 23 6 0.000008282 -0.000018425 0.000020595 24 1 0.000000552 0.000006012 -0.000013437 25 1 0.000001021 -0.000001890 -0.000001853 26 1 -0.000001330 0.000003766 -0.000003709 27 1 -0.000000822 0.000002767 0.000001113 28 1 0.000010861 0.000025542 -0.000003785 29 6 0.000005781 -0.000069758 0.000001639 30 1 0.000047781 0.000003706 -0.000027610 31 1 0.000013092 -0.000009148 0.000042654 32 1 -0.000027543 0.000029223 -0.000003763 33 1 -0.000307725 -0.000564691 -0.000039579 34 1 -0.000624306 -0.000813283 0.000761466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138547 RMS 0.000888703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002782947 RMS 0.000483744 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00041 0.00066 0.00124 0.00253 0.00294 Eigenvalues --- 0.00547 0.01122 0.01197 0.01997 0.02031 Eigenvalues --- 0.02085 0.02136 0.02168 0.02412 0.02510 Eigenvalues --- 0.02533 0.02646 0.02715 0.02819 0.02951 Eigenvalues --- 0.03250 0.03563 0.03807 0.04327 0.04582 Eigenvalues --- 0.04966 0.05127 0.05225 0.05263 0.05451 Eigenvalues --- 0.07020 0.07116 0.08285 0.09050 0.11526 Eigenvalues --- 0.11769 0.12192 0.12207 0.12413 0.13075 Eigenvalues --- 0.13272 0.13856 0.14063 0.14410 0.14552 Eigenvalues --- 0.14723 0.15033 0.15508 0.15755 0.15983 Eigenvalues --- 0.16036 0.16085 0.16149 0.16648 0.16848 Eigenvalues --- 0.17101 0.18412 0.18910 0.19460 0.19684 Eigenvalues --- 0.19925 0.21659 0.22065 0.22790 0.23467 Eigenvalues --- 0.27807 0.31819 0.32562 0.33371 0.33597 Eigenvalues --- 0.33735 0.33763 0.33889 0.33930 0.33983 Eigenvalues --- 0.34064 0.34115 0.34171 0.34380 0.34413 Eigenvalues --- 0.34664 0.35109 0.35133 0.35140 0.35152 Eigenvalues --- 0.35228 0.35503 0.35857 0.37546 0.41455 Eigenvalues --- 0.41912 0.45437 0.46142 0.48219 0.60154 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.52819670D-04 EMin= 4.05016619D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04090473 RMS(Int)= 0.00055493 Iteration 2 RMS(Cart)= 0.00080059 RMS(Int)= 0.00005103 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00005103 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52634 0.00002 0.00000 0.00003 0.00003 2.52636 R2 2.84140 -0.00002 0.00000 -0.00001 -0.00001 2.84138 R3 2.05851 -0.00042 0.00000 -0.00024 -0.00024 2.05827 R4 2.86388 0.00042 0.00000 0.00090 0.00090 2.86478 R5 2.07013 0.00011 0.00000 -0.00013 -0.00013 2.07000 R6 2.08853 -0.00011 0.00000 -0.00027 -0.00027 2.08826 R7 2.92548 -0.00166 0.00000 -0.00050 -0.00050 2.92498 R8 3.63479 0.00109 0.00000 0.00182 0.00182 3.63661 R9 2.07545 0.00010 0.00000 0.00000 0.00000 2.07545 R10 2.06824 -0.00004 0.00000 -0.00042 -0.00042 2.06781 R11 2.07247 -0.00014 0.00000 0.00019 0.00019 2.07266 R12 3.57863 0.00004 0.00000 -0.00045 -0.00045 3.57818 R13 3.58823 0.00025 0.00000 0.00096 0.00096 3.58918 R14 3.58743 0.00003 0.00000 -0.00006 -0.00006 3.58737 R15 2.07205 0.00003 0.00000 -0.00007 -0.00007 2.07198 R16 2.06967 0.00009 0.00000 0.00007 0.00007 2.06974 R17 2.07166 0.00000 0.00000 -0.00006 -0.00006 2.07160 R18 2.07240 -0.00001 0.00000 0.00003 0.00003 2.07243 R19 2.07257 0.00005 0.00000 0.00006 0.00006 2.07263 R20 2.06901 -0.00033 0.00000 0.00006 0.00006 2.06907 R21 2.66205 0.00002 0.00000 0.00009 0.00009 2.66214 R22 2.65757 0.00000 0.00000 -0.00010 -0.00010 2.65746 R23 2.63653 0.00000 0.00000 0.00006 0.00006 2.63659 R24 2.05789 0.00001 0.00000 -0.00002 -0.00002 2.05787 R25 2.63920 -0.00001 0.00000 0.00002 0.00002 2.63922 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63620 0.00001 0.00000 -0.00004 -0.00004 2.63616 R28 2.05430 0.00000 0.00000 0.00001 0.00001 2.05431 R29 2.63991 -0.00001 0.00000 0.00009 0.00009 2.64000 R30 2.05477 0.00000 0.00000 -0.00002 -0.00002 2.05475 R31 2.05495 -0.00001 0.00000 0.00001 0.00001 2.05496 R32 2.07636 -0.00005 0.00000 -0.00016 -0.00016 2.07621 R33 2.07658 -0.00004 0.00000 -0.00009 -0.00009 2.07649 R34 2.07017 -0.00003 0.00000 -0.00007 -0.00007 2.07010 A1 2.17231 -0.00020 0.00000 -0.00046 -0.00046 2.17185 A2 2.09748 0.00030 0.00000 0.00016 0.00016 2.09764 A3 2.01339 -0.00009 0.00000 0.00030 0.00030 2.01368 A4 2.26515 0.00123 0.00000 0.00081 0.00066 2.26581 A5 2.03440 -0.00051 0.00000 0.00084 0.00069 2.03509 A6 1.98192 -0.00065 0.00000 0.00012 -0.00003 1.98189 A7 1.86307 0.00014 0.00000 0.00336 0.00284 1.86591 A8 1.92015 -0.00139 0.00000 -0.01013 -0.01018 1.90997 A9 2.04869 0.00156 0.00000 0.00561 0.00550 2.05419 A10 1.89265 -0.00165 0.00000 -0.02949 -0.02949 1.86316 A11 1.78809 0.00124 0.00000 0.03261 0.03254 1.82063 A12 1.93958 0.00003 0.00000 -0.00236 -0.00227 1.93731 A13 1.93471 0.00023 0.00000 -0.00058 -0.00058 1.93413 A14 1.95097 0.00010 0.00000 0.00071 0.00071 1.95168 A15 1.94187 -0.00060 0.00000 0.00073 0.00073 1.94260 A16 1.88005 -0.00008 0.00000 0.00015 0.00015 1.88020 A17 1.86909 0.00015 0.00000 -0.00032 -0.00032 1.86877 A18 1.88381 0.00021 0.00000 -0.00075 -0.00075 1.88306 A19 1.94259 -0.00005 0.00000 -0.00360 -0.00360 1.93899 A20 1.94637 0.00044 0.00000 0.00315 0.00315 1.94952 A21 1.87049 -0.00019 0.00000 0.00245 0.00245 1.87295 A22 1.92745 -0.00008 0.00000 -0.00108 -0.00108 1.92638 A23 1.91075 0.00022 0.00000 0.00215 0.00215 1.91290 A24 1.86334 -0.00036 0.00000 -0.00290 -0.00290 1.86044 A25 1.94334 0.00019 0.00000 0.00052 0.00052 1.94385 A26 1.93423 -0.00016 0.00000 -0.00235 -0.00235 1.93188 A27 1.95204 -0.00006 0.00000 0.00061 0.00061 1.95264 A28 1.87995 -0.00001 0.00000 0.00067 0.00067 1.88063 A29 1.87939 -0.00004 0.00000 0.00034 0.00034 1.87972 A30 1.87153 0.00008 0.00000 0.00029 0.00029 1.87181 A31 1.92003 -0.00018 0.00000 -0.00195 -0.00195 1.91808 A32 1.93787 0.00004 0.00000 0.00062 0.00062 1.93849 A33 1.97463 0.00042 0.00000 0.00225 0.00225 1.97688 A34 1.87215 -0.00001 0.00000 -0.00007 -0.00007 1.87208 A35 1.88149 -0.00015 0.00000 -0.00117 -0.00117 1.88032 A36 1.87375 -0.00015 0.00000 0.00020 0.00020 1.87395 A37 2.10355 0.00004 0.00000 0.00037 0.00037 2.10392 A38 2.13401 -0.00003 0.00000 -0.00045 -0.00045 2.13356 A39 2.04557 -0.00002 0.00000 0.00008 0.00008 2.04565 A40 2.12292 0.00002 0.00000 -0.00008 -0.00008 2.12283 A41 2.09192 0.00001 0.00000 -0.00007 -0.00007 2.09184 A42 2.06835 -0.00003 0.00000 0.00016 0.00016 2.06851 A43 2.09378 -0.00001 0.00000 0.00002 0.00002 2.09379 A44 2.09386 0.00001 0.00000 0.00013 0.00013 2.09399 A45 2.09555 0.00000 0.00000 -0.00015 -0.00015 2.09540 A46 2.08721 0.00000 0.00000 0.00001 0.00001 2.08722 A47 2.09757 0.00000 0.00000 -0.00003 -0.00003 2.09754 A48 2.09840 0.00000 0.00000 0.00002 0.00002 2.09842 A49 2.09518 0.00001 0.00000 0.00001 0.00001 2.09519 A50 2.09559 0.00000 0.00000 -0.00006 -0.00006 2.09553 A51 2.09241 0.00000 0.00000 0.00005 0.00005 2.09246 A52 2.12171 0.00000 0.00000 -0.00004 -0.00004 2.12168 A53 2.09034 -0.00002 0.00000 -0.00009 -0.00009 2.09025 A54 2.07113 0.00001 0.00000 0.00013 0.00013 2.07126 A55 1.94483 0.00002 0.00000 0.00019 0.00019 1.94501 A56 1.94340 -0.00005 0.00000 -0.00005 -0.00005 1.94335 A57 1.94504 0.00004 0.00000 0.00001 0.00001 1.94504 A58 1.85902 0.00001 0.00000 -0.00009 -0.00009 1.85893 A59 1.88446 -0.00002 0.00000 0.00001 0.00001 1.88447 A60 1.88343 0.00000 0.00000 -0.00007 -0.00007 1.88336 D1 3.09249 0.00053 0.00000 0.01361 0.01361 3.10610 D2 0.01865 -0.00079 0.00000 -0.02127 -0.02127 -0.00262 D3 -0.04708 0.00037 0.00000 0.01570 0.01570 -0.03138 D4 -3.12092 -0.00095 0.00000 -0.01918 -0.01918 -3.14010 D5 2.11934 -0.00007 0.00000 0.00452 0.00452 2.12385 D6 -2.09095 -0.00008 0.00000 0.00449 0.00449 -2.08646 D7 0.01304 -0.00009 0.00000 0.00437 0.00437 0.01741 D8 -1.02419 0.00009 0.00000 0.00252 0.00252 -1.02168 D9 1.04871 0.00007 0.00000 0.00249 0.00249 1.05120 D10 -3.13049 0.00007 0.00000 0.00237 0.00237 -3.12812 D11 -1.74533 -0.00278 0.00000 0.00000 0.00000 -1.74533 D12 2.48772 -0.00016 0.00000 0.03849 0.03850 2.52623 D13 0.24724 -0.00025 0.00000 0.04656 0.04658 0.29383 D14 1.33015 -0.00149 0.00000 0.03405 0.03404 1.36420 D15 -0.71997 0.00113 0.00000 0.07254 0.07254 -0.64743 D16 -2.96046 0.00104 0.00000 0.08062 0.08063 -2.87983 D17 0.92690 -0.00092 0.00000 -0.00684 -0.00677 0.92013 D18 3.02467 -0.00079 0.00000 -0.00657 -0.00650 3.01817 D19 -1.15101 -0.00087 0.00000 -0.00653 -0.00646 -1.15747 D20 -1.10477 0.00064 0.00000 0.01161 0.01151 -1.09325 D21 0.99301 0.00077 0.00000 0.01188 0.01179 1.00479 D22 3.10051 0.00068 0.00000 0.01192 0.01182 3.11234 D23 -3.05727 0.00006 0.00000 -0.00973 -0.00970 -3.06697 D24 -0.95950 0.00019 0.00000 -0.00945 -0.00942 -0.96892 D25 1.14801 0.00010 0.00000 -0.00942 -0.00939 1.13862 D26 1.05136 -0.00100 0.00000 -0.04509 -0.04517 1.00618 D27 -1.10969 -0.00119 0.00000 -0.04335 -0.04343 -1.15312 D28 3.14008 -0.00088 0.00000 -0.04302 -0.04311 3.09697 D29 3.08516 0.00081 0.00000 -0.01563 -0.01555 3.06961 D30 0.92412 0.00062 0.00000 -0.01389 -0.01380 0.91032 D31 -1.10930 0.00093 0.00000 -0.01356 -0.01348 -1.12278 D32 -1.17983 -0.00042 0.00000 -0.03328 -0.03329 -1.21312 D33 2.94231 -0.00061 0.00000 -0.03154 -0.03154 2.91077 D34 0.90889 -0.00030 0.00000 -0.03121 -0.03122 0.87768 D35 3.12483 -0.00018 0.00000 0.00476 0.00475 3.12959 D36 -1.06613 -0.00017 0.00000 0.00438 0.00437 -1.06176 D37 1.02122 -0.00022 0.00000 0.00355 0.00355 1.02477 D38 -0.98661 0.00030 0.00000 0.00545 0.00545 -0.98116 D39 1.10561 0.00031 0.00000 0.00507 0.00507 1.11069 D40 -3.09022 0.00026 0.00000 0.00425 0.00425 -3.08597 D41 1.06018 -0.00006 0.00000 0.00257 0.00257 1.06275 D42 -3.13078 -0.00005 0.00000 0.00219 0.00219 -3.12859 D43 -1.04343 -0.00010 0.00000 0.00136 0.00136 -1.04207 D44 -3.02800 0.00020 0.00000 0.01130 0.01130 -3.01670 D45 -0.95832 0.00010 0.00000 0.01036 0.01036 -0.94796 D46 1.14986 0.00023 0.00000 0.01266 0.01266 1.16252 D47 1.08561 0.00000 0.00000 0.01447 0.01447 1.10008 D48 -3.12789 -0.00010 0.00000 0.01353 0.01354 -3.11436 D49 -1.01971 0.00003 0.00000 0.01583 0.01584 -1.00387 D50 -0.99023 0.00000 0.00000 0.01421 0.01420 -0.97603 D51 1.07945 -0.00010 0.00000 0.01327 0.01327 1.09272 D52 -3.09555 0.00003 0.00000 0.01557 0.01557 -3.07999 D53 1.08535 0.00010 0.00000 -0.00297 -0.00297 1.08238 D54 -2.06740 0.00010 0.00000 -0.00302 -0.00303 -2.07043 D55 -3.08883 0.00005 0.00000 -0.00461 -0.00461 -3.09344 D56 0.04161 0.00005 0.00000 -0.00467 -0.00466 0.03694 D57 -1.00216 -0.00013 0.00000 -0.00640 -0.00640 -1.00856 D58 2.12828 -0.00013 0.00000 -0.00646 -0.00646 2.12182 D59 3.13230 0.00000 0.00000 0.00002 0.00002 3.13232 D60 -0.00804 0.00001 0.00000 -0.00063 -0.00063 -0.00867 D61 0.00132 0.00000 0.00000 0.00008 0.00008 0.00139 D62 -3.13903 0.00001 0.00000 -0.00057 -0.00057 -3.13960 D63 -3.12982 0.00000 0.00000 0.00019 0.00019 -3.12963 D64 0.01040 0.00000 0.00000 0.00036 0.00036 0.01076 D65 0.00097 0.00000 0.00000 0.00013 0.00013 0.00110 D66 3.14119 0.00000 0.00000 0.00031 0.00031 3.14150 D67 -0.00261 0.00000 0.00000 -0.00017 -0.00017 -0.00278 D68 3.14103 0.00000 0.00000 -0.00022 -0.00022 3.14080 D69 3.13775 -0.00001 0.00000 0.00047 0.00047 3.13822 D70 -0.00180 -0.00001 0.00000 0.00042 0.00042 -0.00138 D71 0.00158 0.00000 0.00000 0.00006 0.00006 0.00164 D72 -3.13969 0.00000 0.00000 -0.00005 -0.00005 -3.13974 D73 3.14113 0.00000 0.00000 0.00011 0.00011 3.14124 D74 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00015 D75 0.00066 0.00000 0.00000 0.00015 0.00015 0.00081 D76 -3.14133 0.00000 0.00000 -0.00013 -0.00013 -3.14146 D77 -3.14126 0.00000 0.00000 0.00026 0.00026 -3.14100 D78 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D79 -0.00196 0.00000 0.00000 -0.00025 -0.00025 -0.00221 D80 3.14099 0.00000 0.00000 -0.00042 -0.00042 3.14057 D81 3.14002 0.00000 0.00000 0.00002 0.00002 3.14005 D82 -0.00021 0.00000 0.00000 -0.00015 -0.00015 -0.00036 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.159274 0.001800 NO RMS Displacement 0.040953 0.001200 NO Predicted change in Energy=-2.337271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555918 0.580357 0.516156 2 6 0 0.518976 -0.131349 0.870221 3 6 0 1.572593 0.158976 1.920835 4 1 0 2.450699 0.569814 1.390455 5 6 0 2.027145 -1.168229 2.574825 6 1 0 2.332724 -1.895373 1.810559 7 1 0 2.874650 -1.019279 3.250777 8 1 0 1.214201 -1.627967 3.149927 9 14 0 1.162407 1.481367 3.257396 10 6 0 -0.409123 1.023617 4.209275 11 1 0 -0.640390 1.768025 4.980354 12 1 0 -1.268371 0.965760 3.532568 13 1 0 -0.318270 0.049217 4.703281 14 6 0 0.995985 3.215772 2.501399 15 1 0 0.889728 3.961675 3.298301 16 1 0 1.889739 3.481552 1.923896 17 1 0 0.133847 3.315726 1.833910 18 6 0 2.634430 1.550499 4.454108 19 6 0 3.912045 1.928441 3.996480 20 6 0 5.007109 1.997427 4.858291 21 6 0 4.850057 1.690762 6.211742 22 6 0 3.595363 1.314801 6.691747 23 6 0 2.505214 1.245645 5.820842 24 1 0 1.537555 0.949152 6.218645 25 1 0 3.464302 1.074507 7.744061 26 1 0 5.700534 1.745031 6.886663 27 1 0 5.981584 2.291666 4.476055 28 1 0 4.060503 2.175624 2.946368 29 6 0 -1.506166 0.195292 -0.583640 30 1 0 -2.533301 0.089608 -0.208241 31 1 0 -1.538641 0.961448 -1.370649 32 1 0 -1.217012 -0.753400 -1.048815 33 1 0 -0.791702 1.509902 1.032576 34 1 0 0.701377 -1.055439 0.311042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336894 0.000000 3 C 2.584810 1.515977 0.000000 4 H 3.131175 2.119864 1.105062 0.000000 5 C 3.737364 2.501073 1.547835 2.145443 0.000000 6 H 4.018578 2.699203 2.193241 2.503508 1.098280 7 H 4.669666 3.464775 2.202813 2.483093 1.094240 8 H 3.866105 2.814296 2.198244 3.074884 1.096804 9 Si 3.358401 2.951857 1.924413 2.444605 2.869500 10 C 3.722521 3.653025 3.148295 4.041072 3.662105 11 H 4.620255 4.673857 4.104508 4.886503 4.639385 12 H 3.123279 3.389152 3.364471 4.310094 4.041239 13 H 4.227364 3.927586 3.365920 4.348912 3.393151 14 C 3.646232 3.753864 3.164417 3.217373 4.504237 15 H 4.611240 4.773455 4.101736 4.192997 5.304059 16 H 4.047209 4.005280 3.337679 3.012881 4.697132 17 H 3.113598 3.599909 3.470247 3.620012 4.923351 18 C 5.160132 4.488652 3.079173 3.222029 3.360354 19 C 5.821742 5.052637 3.593375 3.282189 3.894009 20 C 7.197881 6.370222 4.878981 4.538635 4.910782 21 C 7.930780 7.114084 5.612488 5.500751 5.419393 22 C 7.477330 6.741340 5.309344 5.474391 5.057053 23 C 6.160587 5.509074 4.154598 4.481969 4.073323 24 H 6.085805 5.550732 4.369986 4.928403 4.242691 25 H 8.285467 7.574873 6.190857 6.453713 5.815176 26 H 9.004611 8.158855 6.649430 6.492370 6.369679 27 H 7.832517 6.979479 5.524194 4.995284 5.587767 28 H 5.455469 4.709025 3.362779 2.755169 3.931149 29 C 1.503595 2.514280 3.968938 4.437803 4.931468 30 H 2.162321 3.244734 4.625596 5.256109 5.488650 31 H 2.161252 3.232568 4.599740 4.867433 5.728623 32 H 2.159882 2.661448 4.175302 4.599243 4.881333 33 H 1.089192 2.106642 2.864245 3.394850 4.182920 34 H 2.073328 1.095397 2.196646 2.620440 2.625852 6 7 8 9 10 6 H 0.000000 7 H 1.770721 0.000000 8 H 1.765362 1.771373 0.000000 9 Si 3.855561 3.030684 3.111622 0.000000 10 C 4.668197 3.984382 3.284554 1.893493 0.000000 11 H 5.683968 4.807910 4.280507 2.510146 1.096445 12 H 4.911139 4.602653 3.610679 2.500051 1.095257 13 H 4.379160 3.666905 2.752150 2.516752 1.096244 14 C 5.328033 4.693251 4.891832 1.899313 3.113955 15 H 6.212940 5.362096 5.601018 2.495587 3.339023 16 H 5.396332 4.794594 5.297800 2.511568 4.068067 17 H 5.656072 5.320882 5.228687 2.539513 3.345286 18 C 4.353552 2.847713 3.717605 1.898354 3.098509 19 C 4.679108 3.212679 4.543462 2.882122 4.420008 20 C 5.620935 4.028896 5.517984 4.196536 5.541218 21 C 6.210294 4.473686 5.797252 4.729774 5.666915 22 C 5.977078 4.219908 5.184043 4.212099 4.720525 23 C 5.096873 3.445518 4.130151 2.903437 3.337634 24 H 5.306114 3.804048 4.020340 3.031993 2.798690 25 H 6.731054 4.992116 5.785532 5.059092 5.244112 26 H 7.096585 5.370912 6.742959 5.816845 6.709452 27 H 6.160386 4.702840 6.312692 5.036485 6.520756 28 H 4.565993 3.421449 4.755015 2.996279 4.785353 29 C 4.983988 5.947225 4.966306 4.850653 4.986147 30 H 5.629733 6.514627 5.317060 5.254131 4.989885 31 H 5.767926 6.690142 5.892268 5.383752 5.693438 32 H 4.699015 5.941287 4.930020 5.403636 5.608742 33 H 4.686490 4.975873 4.284046 2.961281 3.236395 34 H 2.369669 3.656018 2.941096 3.915219 4.555426 11 12 13 14 15 11 H 0.000000 12 H 1.770331 0.000000 13 H 1.770545 1.764458 0.000000 14 C 3.304377 3.354575 4.074631 0.000000 15 H 3.159535 3.699700 4.329036 1.096683 0.000000 16 H 4.321997 4.346343 4.937733 1.096789 1.766219 17 H 3.590951 3.220869 4.371245 1.094904 1.770042 18 C 3.323958 4.052531 3.321802 3.044784 3.192748 19 C 4.660300 5.289487 4.682586 3.520781 3.708894 20 C 5.653474 6.496425 5.672672 4.809202 4.821272 21 C 5.627370 6.718539 5.628653 5.562929 5.415661 22 C 4.590848 5.810177 4.568613 5.284834 5.083491 23 C 3.297593 4.422044 3.263808 4.144620 4.043491 24 H 2.635785 3.884393 2.559355 4.387344 4.245396 25 H 4.996752 6.336141 4.960384 6.177630 5.893127 26 H 6.621318 7.773214 6.623363 6.597455 6.397945 27 H 6.661761 7.430347 6.690917 5.441456 5.486623 28 H 5.138251 5.495844 5.175133 3.266677 3.656179 29 C 5.846459 4.194441 5.420698 4.990143 5.915692 30 H 5.772496 4.044916 5.388046 5.437914 6.245468 31 H 6.464724 4.910663 6.262116 5.147725 6.057841 32 H 6.560561 4.893590 5.876950 5.766776 6.750386 33 H 3.959099 2.602550 3.978921 2.874588 3.737901 34 H 5.619142 4.282918 4.642382 4.809127 5.842142 16 17 18 19 20 16 H 0.000000 17 H 1.766000 0.000000 18 C 3.268868 4.029191 0.000000 19 C 3.285951 4.569032 1.408745 0.000000 20 C 4.531147 5.885022 2.448003 1.395222 0.000000 21 C 5.509630 6.636909 2.831600 2.417383 1.396616 22 C 5.507845 6.291612 2.446625 2.782319 2.412584 23 C 4.534784 5.079788 1.406269 2.402847 2.784090 24 H 4.998194 5.176579 2.162948 3.396354 3.871337 25 H 6.492105 7.144570 3.426229 3.869630 3.399956 26 H 6.493590 7.680196 3.918694 3.403747 2.158433 27 H 4.967146 6.498128 3.428302 2.155208 1.087328 28 H 2.731869 4.237455 2.167428 1.088979 2.140857 29 C 5.349712 4.274494 6.660332 7.303308 8.676696 30 H 5.967795 4.657456 7.111761 7.912235 9.282635 31 H 5.381334 4.313820 7.189527 7.710456 9.095043 32 H 6.035208 5.166499 7.100966 7.678184 9.011140 33 H 3.445574 2.181691 4.842201 5.575404 6.964193 34 H 4.959616 4.663507 5.262376 5.726638 6.966836 21 22 23 24 25 21 C 0.000000 22 C 1.394994 0.000000 23 C 2.418517 1.397027 0.000000 24 H 3.394511 2.142918 1.087437 0.000000 25 H 2.155943 1.087328 2.155901 2.460682 0.000000 26 H 1.087095 2.157506 3.405207 4.290695 2.487060 27 H 2.157324 3.399648 3.871403 4.958665 4.300936 28 H 3.394283 3.871076 3.397997 4.310138 4.958404 29 C 9.424183 8.956012 7.629665 7.490235 9.738026 30 H 9.914326 9.309750 7.941844 7.656079 10.009014 31 H 9.941832 9.564784 8.255366 8.189049 10.398084 32 H 9.772357 9.346267 8.064945 7.956275 10.127715 33 H 7.660673 7.163143 5.819533 5.712722 7.959093 34 H 7.718253 7.396390 6.237524 6.294232 8.210980 26 27 28 29 30 26 H 0.000000 27 H 2.487736 0.000000 28 H 4.289644 2.458448 0.000000 29 C 10.494934 9.276945 6.882620 0.000000 30 H 10.994277 9.964686 7.601399 1.098681 0.000000 31 H 11.009218 9.618068 7.173651 1.098833 1.760865 32 H 10.819724 9.571647 7.238289 1.095451 1.774780 33 H 8.744984 7.638463 5.258296 2.202457 2.567106 34 H 8.721984 7.512060 5.354291 2.690358 3.470436 31 32 33 34 31 H 0.000000 32 H 1.774183 0.000000 33 H 2.575697 3.104129 0.000000 34 H 3.451608 2.370792 3.054648 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2883413 0.3047757 0.2966922 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1606682840 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.004627 0.012229 -0.005980 Rot= 1.000000 -0.000663 0.000408 0.000076 Ang= -0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937460397 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539512 -0.000469645 0.000757650 2 6 0.001021064 0.000566769 -0.001395976 3 6 -0.000666862 0.000813886 0.000677568 4 1 0.000328495 -0.000929441 -0.000094841 5 6 0.000044756 -0.000000740 -0.000048893 6 1 0.000005223 0.000008645 -0.000003535 7 1 0.000011993 0.000006919 0.000003013 8 1 -0.000004801 0.000033665 -0.000011250 9 14 -0.000105992 0.000031455 -0.000011715 10 6 0.000049481 0.000028533 -0.000017099 11 1 -0.000014639 -0.000006180 0.000006694 12 1 -0.000005082 -0.000004517 0.000008870 13 1 0.000000129 -0.000022858 0.000004303 14 6 0.000034396 -0.000053347 -0.000024646 15 1 -0.000004118 0.000007641 0.000004737 16 1 -0.000011223 0.000007162 0.000012185 17 1 -0.000053834 -0.000044952 -0.000003716 18 6 -0.000003992 -0.000022482 -0.000009396 19 6 -0.000013885 -0.000012136 0.000026503 20 6 -0.000012672 0.000009569 -0.000010422 21 6 -0.000002841 0.000003798 -0.000002074 22 6 -0.000019896 -0.000008870 -0.000015922 23 6 0.000026398 0.000001265 0.000036402 24 1 0.000004824 0.000001637 0.000011086 25 1 -0.000007605 -0.000003796 0.000004148 26 1 -0.000007830 0.000003117 -0.000004394 27 1 -0.000010871 0.000005801 -0.000015891 28 1 0.000010020 0.000019804 -0.000002525 29 6 0.000007868 0.000002786 0.000050968 30 1 -0.000006603 -0.000003897 -0.000001430 31 1 -0.000006827 0.000001104 -0.000006744 32 1 0.000001454 0.000001418 -0.000017830 33 1 0.000043552 0.000046816 0.000051821 34 1 -0.000090568 -0.000018927 0.000042351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395976 RMS 0.000262050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749282 RMS 0.000105974 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.26D-04 DEPred=-2.34D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 9.1892D-01 5.3903D-01 Trust test= 9.65D-01 RLast= 1.80D-01 DXMaxT set to 5.46D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00066 0.00124 0.00253 0.00294 Eigenvalues --- 0.00556 0.01094 0.01197 0.01991 0.02032 Eigenvalues --- 0.02085 0.02136 0.02168 0.02415 0.02512 Eigenvalues --- 0.02544 0.02647 0.02716 0.02822 0.02952 Eigenvalues --- 0.03256 0.03562 0.03831 0.04317 0.04586 Eigenvalues --- 0.04971 0.05123 0.05224 0.05262 0.05455 Eigenvalues --- 0.07020 0.07114 0.08287 0.09057 0.11539 Eigenvalues --- 0.11772 0.12191 0.12212 0.12406 0.13074 Eigenvalues --- 0.13271 0.13856 0.14063 0.14406 0.14564 Eigenvalues --- 0.14729 0.15043 0.15509 0.15753 0.15983 Eigenvalues --- 0.16035 0.16083 0.16148 0.16634 0.16846 Eigenvalues --- 0.17079 0.18421 0.18913 0.19443 0.19684 Eigenvalues --- 0.19921 0.21662 0.22066 0.22800 0.23860 Eigenvalues --- 0.27976 0.31821 0.32588 0.33379 0.33598 Eigenvalues --- 0.33736 0.33763 0.33891 0.33930 0.33982 Eigenvalues --- 0.34066 0.34114 0.34173 0.34382 0.34421 Eigenvalues --- 0.34664 0.35110 0.35133 0.35140 0.35155 Eigenvalues --- 0.35229 0.35507 0.35870 0.37677 0.41455 Eigenvalues --- 0.41912 0.45437 0.46142 0.48220 0.60161 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.46298718D-06 EMin= 4.04983770D-04 Quartic linear search produced a step of -0.00293. Iteration 1 RMS(Cart)= 0.00630563 RMS(Int)= 0.00001107 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 -0.00004 0.00000 0.00001 0.00001 2.52638 R2 2.84138 -0.00002 0.00000 -0.00013 -0.00013 2.84125 R3 2.05827 0.00005 0.00000 0.00005 0.00005 2.05833 R4 2.86478 0.00004 0.00000 0.00041 0.00041 2.86519 R5 2.07000 -0.00002 0.00000 -0.00011 -0.00011 2.06989 R6 2.08826 -0.00004 0.00000 -0.00012 -0.00012 2.08814 R7 2.92498 -0.00004 0.00000 -0.00023 -0.00023 2.92476 R8 3.63661 -0.00002 -0.00001 0.00016 0.00015 3.63677 R9 2.07545 0.00000 0.00000 -0.00003 -0.00003 2.07542 R10 2.06781 0.00001 0.00000 0.00004 0.00004 2.06786 R11 2.07266 -0.00001 0.00000 -0.00002 -0.00002 2.07264 R12 3.57818 -0.00003 0.00000 -0.00012 -0.00012 3.57806 R13 3.58918 -0.00006 0.00000 -0.00008 -0.00009 3.58909 R14 3.58737 -0.00002 0.00000 -0.00012 -0.00012 3.58725 R15 2.07198 0.00001 0.00000 0.00003 0.00003 2.07201 R16 2.06974 0.00000 0.00000 0.00000 0.00000 2.06973 R17 2.07160 0.00002 0.00000 0.00004 0.00004 2.07164 R18 2.07243 0.00001 0.00000 0.00000 0.00000 2.07243 R19 2.07263 -0.00001 0.00000 0.00000 0.00000 2.07263 R20 2.06907 0.00004 0.00000 0.00004 0.00004 2.06911 R21 2.66214 -0.00003 0.00000 -0.00001 -0.00001 2.66214 R22 2.65746 0.00002 0.00000 0.00000 0.00000 2.65746 R23 2.63659 -0.00004 0.00000 -0.00005 -0.00005 2.63654 R24 2.05787 0.00001 0.00000 0.00005 0.00005 2.05792 R25 2.63922 0.00000 0.00000 0.00000 0.00000 2.63922 R26 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63616 0.00000 0.00000 0.00001 0.00001 2.63617 R28 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05429 R29 2.64000 -0.00003 0.00000 -0.00005 -0.00005 2.63995 R30 2.05475 0.00001 0.00000 0.00001 0.00001 2.05476 R31 2.05496 0.00000 0.00000 0.00000 0.00000 2.05496 R32 2.07621 0.00001 0.00000 0.00003 0.00003 2.07624 R33 2.07649 0.00001 0.00000 0.00001 0.00001 2.07650 R34 2.07010 0.00001 0.00000 0.00005 0.00005 2.07015 A1 2.17185 0.00006 0.00000 0.00042 0.00042 2.17227 A2 2.09764 -0.00009 0.00000 -0.00048 -0.00048 2.09716 A3 2.01368 0.00003 0.00000 0.00006 0.00006 2.01375 A4 2.26581 -0.00040 0.00000 -0.00166 -0.00166 2.26415 A5 2.03509 0.00016 0.00000 0.00050 0.00050 2.03558 A6 1.98189 0.00025 0.00000 0.00125 0.00125 1.98314 A7 1.86591 0.00002 -0.00001 0.00018 0.00017 1.86608 A8 1.90997 0.00006 0.00003 0.00037 0.00041 1.91038 A9 2.05419 -0.00020 -0.00002 -0.00126 -0.00127 2.05292 A10 1.86316 -0.00034 0.00009 -0.00040 -0.00031 1.86285 A11 1.82063 0.00032 -0.00010 0.00078 0.00069 1.82132 A12 1.93731 0.00012 0.00001 0.00038 0.00039 1.93769 A13 1.93413 0.00001 0.00000 0.00009 0.00009 1.93422 A14 1.95168 0.00000 0.00000 -0.00010 -0.00010 1.95158 A15 1.94260 -0.00005 0.00000 -0.00023 -0.00023 1.94236 A16 1.88020 0.00000 0.00000 0.00005 0.00005 1.88025 A17 1.86877 0.00002 0.00000 0.00019 0.00019 1.86896 A18 1.88306 0.00002 0.00000 0.00002 0.00002 1.88309 A19 1.93899 0.00005 0.00001 0.00030 0.00031 1.93930 A20 1.94952 -0.00009 -0.00001 -0.00037 -0.00038 1.94913 A21 1.87295 0.00003 -0.00001 0.00015 0.00014 1.87308 A22 1.92638 0.00001 0.00000 0.00003 0.00003 1.92641 A23 1.91290 -0.00004 -0.00001 -0.00016 -0.00017 1.91273 A24 1.86044 0.00005 0.00001 0.00006 0.00006 1.86050 A25 1.94385 0.00001 0.00000 0.00004 0.00004 1.94389 A26 1.93188 0.00001 0.00001 0.00023 0.00024 1.93212 A27 1.95264 0.00000 0.00000 -0.00010 -0.00010 1.95254 A28 1.88063 -0.00001 0.00000 -0.00018 -0.00018 1.88044 A29 1.87972 0.00000 0.00000 -0.00001 -0.00001 1.87972 A30 1.87181 -0.00001 0.00000 0.00000 0.00000 1.87182 A31 1.91808 0.00002 0.00001 0.00015 0.00016 1.91824 A32 1.93849 0.00002 0.00000 0.00003 0.00003 1.93852 A33 1.97688 -0.00008 -0.00001 -0.00035 -0.00036 1.97652 A34 1.87208 -0.00001 0.00000 0.00004 0.00004 1.87212 A35 1.88032 0.00002 0.00000 -0.00002 -0.00002 1.88030 A36 1.87395 0.00003 0.00000 0.00017 0.00017 1.87411 A37 2.10392 -0.00004 0.00000 -0.00029 -0.00029 2.10364 A38 2.13356 0.00004 0.00000 0.00028 0.00029 2.13385 A39 2.04565 0.00000 0.00000 -0.00001 -0.00001 2.04564 A40 2.12283 0.00001 0.00000 0.00004 0.00004 2.12288 A41 2.09184 0.00001 0.00000 0.00006 0.00006 2.09190 A42 2.06851 -0.00002 0.00000 -0.00010 -0.00010 2.06841 A43 2.09379 0.00000 0.00000 -0.00004 -0.00004 2.09376 A44 2.09399 -0.00002 0.00000 -0.00009 -0.00009 2.09390 A45 2.09540 0.00002 0.00000 0.00013 0.00013 2.09553 A46 2.08722 0.00000 0.00000 0.00000 0.00000 2.08723 A47 2.09754 0.00000 0.00000 0.00000 0.00000 2.09755 A48 2.09842 0.00000 0.00000 -0.00001 -0.00001 2.09841 A49 2.09519 -0.00001 0.00000 0.00002 0.00002 2.09521 A50 2.09553 0.00001 0.00000 0.00003 0.00003 2.09556 A51 2.09246 -0.00001 0.00000 -0.00005 -0.00005 2.09241 A52 2.12168 0.00000 0.00000 -0.00002 -0.00002 2.12166 A53 2.09025 0.00001 0.00000 0.00007 0.00007 2.09032 A54 2.07126 -0.00001 0.00000 -0.00005 -0.00005 2.07121 A55 1.94501 0.00000 0.00000 -0.00008 -0.00008 1.94493 A56 1.94335 0.00001 0.00000 0.00020 0.00020 1.94354 A57 1.94504 0.00001 0.00000 0.00016 0.00016 1.94520 A58 1.85893 -0.00001 0.00000 -0.00008 -0.00008 1.85884 A59 1.88447 0.00000 0.00000 -0.00008 -0.00008 1.88439 A60 1.88336 -0.00001 0.00000 -0.00013 -0.00013 1.88323 D1 3.10610 0.00025 -0.00004 0.00242 0.00238 3.10848 D2 -0.00262 -0.00021 0.00006 -0.00156 -0.00150 -0.00412 D3 -0.03138 0.00024 -0.00005 0.00271 0.00266 -0.02872 D4 -3.14010 -0.00021 0.00006 -0.00127 -0.00121 -3.14131 D5 2.12385 0.00000 -0.00001 -0.00083 -0.00084 2.12301 D6 -2.08646 -0.00001 -0.00001 -0.00086 -0.00087 -2.08733 D7 0.01741 -0.00001 -0.00001 -0.00077 -0.00079 0.01663 D8 -1.02168 0.00000 -0.00001 -0.00110 -0.00111 -1.02279 D9 1.05120 0.00000 -0.00001 -0.00113 -0.00114 1.05006 D10 -3.12812 0.00000 -0.00001 -0.00105 -0.00106 -3.12917 D11 -1.74533 -0.00075 0.00000 0.00000 0.00000 -1.74533 D12 2.52623 -0.00039 -0.00011 0.00019 0.00007 2.52630 D13 0.29383 -0.00045 -0.00014 0.00037 0.00024 0.29406 D14 1.36420 -0.00031 -0.00010 0.00387 0.00377 1.36797 D15 -0.64743 0.00005 -0.00021 0.00406 0.00385 -0.64358 D16 -2.87983 0.00000 -0.00024 0.00424 0.00401 -2.87582 D17 0.92013 -0.00001 0.00002 0.00003 0.00005 0.92018 D18 3.01817 0.00000 0.00002 0.00009 0.00011 3.01828 D19 -1.15747 -0.00001 0.00002 -0.00012 -0.00010 -1.15757 D20 -1.09325 0.00012 -0.00003 -0.00015 -0.00019 -1.09344 D21 1.00479 0.00013 -0.00003 -0.00010 -0.00013 1.00466 D22 3.11234 0.00012 -0.00003 -0.00030 -0.00033 3.11200 D23 -3.06697 -0.00012 0.00003 -0.00104 -0.00101 -3.06798 D24 -0.96892 -0.00012 0.00003 -0.00099 -0.00096 -0.96988 D25 1.13862 -0.00012 0.00003 -0.00119 -0.00116 1.13746 D26 1.00618 -0.00002 0.00013 0.00070 0.00083 1.00701 D27 -1.15312 0.00000 0.00013 0.00071 0.00084 -1.15228 D28 3.09697 -0.00003 0.00013 0.00076 0.00089 3.09786 D29 3.06961 0.00012 0.00005 0.00078 0.00082 3.07044 D30 0.91032 0.00015 0.00004 0.00079 0.00083 0.91115 D31 -1.12278 0.00012 0.00004 0.00084 0.00088 -1.12190 D32 -1.21312 -0.00005 0.00010 0.00090 0.00100 -1.21211 D33 2.91077 -0.00003 0.00009 0.00092 0.00101 2.91179 D34 0.87768 -0.00005 0.00009 0.00097 0.00106 0.87874 D35 3.12959 0.00004 -0.00001 0.00215 0.00214 3.13173 D36 -1.06176 0.00004 -0.00001 0.00211 0.00210 -1.05966 D37 1.02477 0.00004 -0.00001 0.00221 0.00220 1.02697 D38 -0.98116 -0.00004 -0.00002 0.00191 0.00189 -0.97926 D39 1.11069 -0.00004 -0.00001 0.00186 0.00185 1.11254 D40 -3.08597 -0.00004 -0.00001 0.00196 0.00195 -3.08402 D41 1.06275 0.00000 -0.00001 0.00189 0.00189 1.06463 D42 -3.12859 0.00000 -0.00001 0.00185 0.00184 -3.12675 D43 -1.04207 0.00000 0.00000 0.00195 0.00194 -1.04012 D44 -3.01670 -0.00001 -0.00003 0.00560 0.00556 -3.01114 D45 -0.94796 0.00000 -0.00003 0.00576 0.00573 -0.94223 D46 1.16252 0.00000 -0.00004 0.00575 0.00572 1.16824 D47 1.10008 -0.00001 -0.00004 0.00546 0.00541 1.10550 D48 -3.11436 0.00000 -0.00004 0.00562 0.00558 -3.10878 D49 -1.00387 0.00000 -0.00005 0.00561 0.00557 -0.99831 D50 -0.97603 0.00000 -0.00004 0.00560 0.00556 -0.97047 D51 1.09272 0.00002 -0.00004 0.00577 0.00573 1.09844 D52 -3.07999 0.00001 -0.00005 0.00576 0.00572 -3.07427 D53 1.08238 -0.00004 0.00001 -0.00797 -0.00796 1.07441 D54 -2.07043 -0.00005 0.00001 -0.00937 -0.00936 -2.07979 D55 -3.09344 0.00002 0.00001 -0.00762 -0.00760 -3.10104 D56 0.03694 0.00001 0.00001 -0.00902 -0.00900 0.02794 D57 -1.00856 0.00003 0.00002 -0.00764 -0.00762 -1.01618 D58 2.12182 0.00002 0.00002 -0.00904 -0.00902 2.11280 D59 3.13232 -0.00001 0.00000 -0.00134 -0.00133 3.13099 D60 -0.00867 0.00000 0.00000 -0.00120 -0.00120 -0.00988 D61 0.00139 0.00000 0.00000 -0.00001 -0.00001 0.00139 D62 -3.13960 0.00001 0.00000 0.00012 0.00012 -3.13948 D63 -3.12963 0.00001 0.00000 0.00136 0.00136 -3.12827 D64 0.01076 0.00000 0.00000 0.00127 0.00127 0.01203 D65 0.00110 0.00000 0.00000 0.00001 0.00001 0.00111 D66 3.14150 -0.00001 0.00000 -0.00009 -0.00009 3.14141 D67 -0.00278 0.00000 0.00000 -0.00001 -0.00001 -0.00280 D68 3.14080 0.00000 0.00000 -0.00002 -0.00002 3.14078 D69 3.13822 -0.00001 0.00000 -0.00014 -0.00014 3.13808 D70 -0.00138 -0.00001 0.00000 -0.00015 -0.00015 -0.00153 D71 0.00164 0.00000 0.00000 0.00003 0.00003 0.00167 D72 -3.13974 0.00000 0.00000 0.00003 0.00004 -3.13971 D73 3.14124 0.00000 0.00000 0.00004 0.00004 3.14128 D74 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00010 D75 0.00081 0.00000 0.00000 -0.00003 -0.00003 0.00077 D76 -3.14146 0.00000 0.00000 0.00002 0.00002 -3.14144 D77 -3.14100 0.00000 0.00000 -0.00003 -0.00004 -3.14103 D78 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D79 -0.00221 0.00000 0.00000 0.00001 0.00001 -0.00220 D80 3.14057 0.00001 0.00000 0.00011 0.00011 3.14068 D81 3.14005 0.00000 0.00000 -0.00004 -0.00004 3.14001 D82 -0.00036 0.00000 0.00000 0.00006 0.00006 -0.00030 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.032438 0.001800 NO RMS Displacement 0.006307 0.001200 NO Predicted change in Energy=-1.729437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553237 0.583071 0.516654 2 6 0 0.521254 -0.130595 0.868014 3 6 0 1.575009 0.158206 1.919222 4 1 0 2.453082 0.570031 1.389686 5 6 0 2.030210 -1.169591 2.571271 6 1 0 2.336138 -1.895561 1.806053 7 1 0 2.877648 -1.021055 3.247435 8 1 0 1.217414 -1.630271 3.145808 9 14 0 1.162300 1.478472 3.257222 10 6 0 -0.408627 1.017591 4.208458 11 1 0 -0.642273 1.762039 4.978802 12 1 0 -1.267467 0.957016 3.531471 13 1 0 -0.315527 0.043824 4.703336 14 6 0 0.993379 3.213138 2.502494 15 1 0 0.891381 3.959027 3.299969 16 1 0 1.884455 3.478467 1.920663 17 1 0 0.127937 3.313485 1.839320 18 6 0 2.633770 1.548911 4.454439 19 6 0 3.912740 1.920369 3.995304 20 6 0 5.007419 1.991835 4.857360 21 6 0 4.848595 1.694277 6.212636 22 6 0 3.592537 1.324851 6.694161 23 6 0 2.502790 1.253151 5.823001 24 1 0 1.534055 0.961967 6.222105 25 1 0 3.460062 1.091672 7.747903 26 1 0 5.698745 1.750526 6.887792 27 1 0 5.982915 2.280908 4.473799 28 1 0 4.062640 2.160560 2.943746 29 6 0 -1.506713 0.200772 -0.581214 30 1 0 -2.533019 0.095894 -0.203276 31 1 0 -1.540365 0.967965 -1.367168 32 1 0 -1.220112 -0.747675 -1.048521 33 1 0 -0.785869 1.512766 1.034295 34 1 0 0.700610 -1.055415 0.309170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336900 0.000000 3 C 2.584015 1.516194 0.000000 4 H 3.130544 2.120136 1.104998 0.000000 5 C 3.737308 2.501509 1.547715 2.145052 0.000000 6 H 4.019285 2.699783 2.193190 2.503234 1.098264 7 H 4.669192 3.465135 2.202652 2.482548 1.094263 8 H 3.866075 2.814607 2.197962 3.074438 1.096794 9 Si 3.354925 2.950991 1.924494 2.445215 2.869849 10 C 3.720098 3.652612 3.148643 4.041678 3.662250 11 H 4.616130 4.672733 4.104833 4.887112 4.640348 12 H 3.120750 3.387686 3.364091 4.310393 4.039692 13 H 4.227954 3.929416 3.367269 4.349985 3.394195 14 C 3.640444 3.751663 3.164034 3.217933 4.504227 15 H 4.607693 4.772463 4.101225 4.192063 5.303834 16 H 4.036942 3.998964 3.334650 3.010694 4.695634 17 H 3.109437 3.599974 3.472202 3.624225 4.924668 18 C 5.157132 4.488420 3.079345 3.222355 3.361675 19 C 5.816727 5.048621 3.588916 3.277691 3.888398 20 C 7.193555 6.367516 4.876094 4.535519 4.907604 21 C 7.928352 7.114845 5.613313 5.501205 5.422597 22 C 7.476581 6.745005 5.313334 5.477734 5.065700 23 C 6.160001 5.512996 4.159227 4.485912 4.082493 24 H 6.087078 5.557494 4.377501 4.934623 4.256559 25 H 8.285904 7.580462 6.196637 6.458564 5.827118 26 H 9.002312 8.159826 6.650367 6.492848 6.373192 27 H 7.827064 6.974724 5.519182 4.989848 5.581168 28 H 5.448446 4.701007 3.353711 2.745098 3.919108 29 C 1.503524 2.514501 3.968753 4.438555 4.932128 30 H 2.162216 3.244617 4.624367 5.255809 5.488409 31 H 2.161331 3.233132 4.600176 4.868902 5.729700 32 H 2.159950 2.662001 4.176221 4.601473 4.883186 33 H 1.089220 2.106383 2.862109 3.392028 4.181822 34 H 2.073601 1.095340 2.197662 2.623117 2.626400 6 7 8 9 10 6 H 0.000000 7 H 1.770756 0.000000 8 H 1.765465 1.771398 0.000000 9 Si 3.855890 3.031526 3.111227 0.000000 10 C 4.668162 3.984877 3.283962 1.893429 0.000000 11 H 5.684656 4.809687 4.280896 2.510126 1.096460 12 H 4.909198 4.601675 3.607966 2.500179 1.095256 13 H 4.380273 3.667422 2.752888 2.516631 1.096264 14 C 5.327930 4.694017 4.891079 1.899267 3.113898 15 H 6.212512 5.361831 5.600921 2.495672 3.341769 16 H 5.394194 4.795045 5.295765 2.511549 4.067941 17 H 5.657863 5.322774 5.228249 2.539217 3.342430 18 C 4.355103 2.849748 3.718303 1.898292 3.098223 19 C 4.673308 3.206664 4.538003 2.881832 4.419803 20 C 5.617656 4.025579 5.514816 4.196299 5.541099 21 C 6.214285 4.477730 5.800304 4.729673 5.666834 22 C 5.986918 4.230160 5.192760 4.212149 4.720428 23 C 5.106665 3.456308 4.139284 2.903601 3.337452 24 H 5.320744 3.819199 4.035289 3.032410 2.798550 25 H 6.744801 5.005700 5.798079 5.059204 5.244036 26 H 7.101066 5.375169 6.746448 5.816733 6.709398 27 H 6.152946 4.695701 6.306416 5.036099 6.520597 28 H 4.552721 3.408681 4.744106 2.995911 4.785196 29 C 4.986097 5.947608 4.966314 4.846622 4.981360 30 H 5.631340 6.513855 5.316179 5.248043 4.982566 31 H 5.770303 6.691009 5.892633 5.380520 5.689542 32 H 4.702463 5.943199 4.930812 5.401023 5.604507 33 H 4.686068 4.973891 4.283726 2.956001 3.234628 34 H 2.370961 3.657058 2.940078 3.914684 4.553263 11 12 13 14 15 11 H 0.000000 12 H 1.770225 0.000000 13 H 1.770567 1.764475 0.000000 14 C 3.303505 3.355638 4.074493 0.000000 15 H 3.161856 3.704901 4.330691 1.096685 0.000000 16 H 4.322349 4.345921 4.937607 1.096788 1.766244 17 H 3.585604 3.219235 4.369202 1.094924 1.770046 18 C 3.324581 4.052389 3.320480 3.044770 3.190201 19 C 4.662669 5.289398 4.679848 3.524543 3.710557 20 C 5.655668 6.496385 5.670293 4.811392 4.820486 21 C 5.628194 6.718512 5.627623 5.561904 5.410385 22 C 4.589903 5.810125 4.569178 5.281224 5.075005 23 C 3.295915 4.421949 3.264817 4.140729 4.035356 24 H 2.631030 3.884335 2.563318 4.381279 4.234889 25 H 4.994644 6.336084 4.962102 6.172476 5.882514 26 H 6.622151 7.773201 6.622398 6.596252 6.392238 27 H 6.664636 7.430256 6.687870 5.445233 5.487958 28 H 5.141642 5.495814 5.171564 3.274597 3.663095 29 C 5.839400 4.188475 5.419411 4.983379 5.910915 30 H 5.762369 4.036272 5.384684 5.428986 6.238833 31 H 6.458208 4.906247 6.261411 5.141493 6.053264 32 H 6.554479 4.887182 5.876104 5.761709 6.746911 33 H 3.954983 2.603207 3.980059 2.865763 3.732377 34 H 5.616658 4.278601 4.642149 4.808007 5.841738 16 17 18 19 20 16 H 0.000000 17 H 1.766123 0.000000 18 C 3.271801 4.028866 0.000000 19 C 3.293288 4.573157 1.408741 0.000000 20 C 4.537309 5.887670 2.448007 1.395195 0.000000 21 C 5.512757 6.635686 2.831578 2.417334 1.396617 22 C 5.508348 6.287098 2.446588 2.782266 2.412591 23 C 4.534601 5.074900 1.406268 2.402835 2.784113 24 H 4.995794 5.168714 2.162989 3.396369 3.871359 25 H 6.491229 7.137987 3.426183 3.869581 3.399977 26 H 6.496689 7.678789 3.918664 3.403697 2.158429 27 H 4.974940 6.502881 3.428260 2.155127 1.087325 28 H 2.743732 4.246278 2.167482 1.089006 2.140793 29 C 5.338791 4.268495 6.657243 7.298767 8.672941 30 H 5.955417 4.648201 7.106425 7.905985 9.277006 31 H 5.370460 4.308858 7.186933 7.707109 9.092114 32 H 6.026165 5.162352 7.099950 7.674946 9.009245 33 H 3.432238 2.173867 4.836592 5.568720 6.957551 34 H 4.955248 4.664397 5.263353 5.723692 6.965656 21 22 23 24 25 21 C 0.000000 22 C 1.394999 0.000000 23 C 2.418514 1.397001 0.000000 24 H 3.394487 2.142866 1.087438 0.000000 25 H 2.155969 1.087334 2.155852 2.460567 0.000000 26 H 1.087086 2.157499 3.405186 4.290642 2.487082 27 H 2.157399 3.399700 3.871421 4.958683 4.301026 28 H 3.394228 3.871049 3.398033 4.310221 4.958381 29 C 9.422149 8.955277 7.628734 7.490717 9.738416 30 H 9.909943 9.306310 7.938175 7.653541 10.006490 31 H 9.939807 9.563424 8.253905 8.188355 10.397312 32 H 9.773266 9.349122 8.067287 7.960547 10.132340 33 H 7.654759 7.158200 5.815013 5.709536 7.954733 34 H 7.721236 7.402501 6.243369 6.302956 8.219447 26 27 28 29 30 26 H 0.000000 27 H 2.487855 0.000000 28 H 4.289577 2.458252 0.000000 29 C 10.493161 9.272252 6.876322 0.000000 30 H 10.990132 9.958436 7.594031 1.098699 0.000000 31 H 11.007338 9.614596 7.169374 1.098836 1.760827 32 H 10.821121 9.568278 7.232116 1.095476 1.774760 33 H 8.739003 7.631295 5.251064 2.202456 2.567419 34 H 8.725418 7.508524 5.346656 2.691295 3.470515 31 32 33 34 31 H 0.000000 32 H 1.774125 0.000000 33 H 2.575480 3.104236 0.000000 34 H 3.453426 2.372173 3.054665 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2887097 0.3049719 0.2966975 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2422156493 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001226 -0.000587 -0.000576 Rot= 1.000000 0.000006 0.000080 -0.000033 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937462211 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526299 -0.000449914 0.000674670 2 6 0.000885217 0.000565466 -0.001084130 3 6 -0.000689472 0.000792969 0.000519549 4 1 0.000347078 -0.000866323 -0.000103704 5 6 0.000000618 0.000001083 -0.000004464 6 1 0.000003393 0.000000963 -0.000006006 7 1 0.000003495 0.000001081 -0.000000559 8 1 0.000008978 -0.000002932 -0.000003947 9 14 -0.000030482 -0.000007834 0.000003567 10 6 0.000009919 0.000000941 -0.000006503 11 1 -0.000003086 -0.000009566 0.000004759 12 1 0.000005547 0.000000138 0.000003727 13 1 0.000004912 -0.000010500 0.000003888 14 6 0.000016838 -0.000015028 -0.000014638 15 1 -0.000008530 0.000000628 0.000005499 16 1 -0.000011286 0.000007776 0.000009202 17 1 -0.000017206 0.000000897 0.000010518 18 6 0.000011045 0.000013281 -0.000022324 19 6 -0.000009179 -0.000001990 0.000008921 20 6 -0.000009821 0.000008649 -0.000003394 21 6 0.000002593 -0.000003571 0.000003300 22 6 -0.000001319 -0.000002455 -0.000002641 23 6 0.000005521 -0.000005341 0.000011674 24 1 0.000005082 -0.000006347 0.000001343 25 1 -0.000001494 -0.000003742 0.000001700 26 1 -0.000002952 0.000001650 -0.000000656 27 1 -0.000004255 0.000006208 -0.000003645 28 1 -0.000000383 0.000001218 0.000007654 29 6 -0.000005812 -0.000023179 -0.000002622 30 1 0.000001116 -0.000001987 -0.000000080 31 1 0.000001415 0.000006731 0.000001410 32 1 0.000001903 0.000008195 -0.000000686 33 1 0.000008519 -0.000016464 -0.000014192 34 1 -0.000001610 0.000009298 0.000002809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084130 RMS 0.000231687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730000 RMS 0.000088268 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-06 DEPred=-1.73D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 9.1892D-01 8.7104D-02 Trust test= 1.05D+00 RLast= 2.90D-02 DXMaxT set to 5.46D-01 ITU= 1 1 0 Eigenvalues --- 0.00041 0.00063 0.00124 0.00252 0.00294 Eigenvalues --- 0.00564 0.01064 0.01196 0.01995 0.02032 Eigenvalues --- 0.02085 0.02136 0.02168 0.02418 0.02512 Eigenvalues --- 0.02541 0.02647 0.02715 0.02820 0.02950 Eigenvalues --- 0.03247 0.03563 0.03827 0.04315 0.04587 Eigenvalues --- 0.04978 0.05097 0.05221 0.05261 0.05456 Eigenvalues --- 0.07017 0.07114 0.08286 0.08989 0.11530 Eigenvalues --- 0.11770 0.12179 0.12208 0.12414 0.13029 Eigenvalues --- 0.13273 0.13856 0.14064 0.14394 0.14571 Eigenvalues --- 0.14724 0.15057 0.15508 0.15752 0.15983 Eigenvalues --- 0.16034 0.16088 0.16140 0.16638 0.16842 Eigenvalues --- 0.17107 0.18509 0.18888 0.19465 0.19696 Eigenvalues --- 0.19966 0.21660 0.22063 0.22772 0.24046 Eigenvalues --- 0.27913 0.31829 0.32647 0.33384 0.33599 Eigenvalues --- 0.33734 0.33763 0.33888 0.33930 0.33984 Eigenvalues --- 0.34052 0.34116 0.34163 0.34377 0.34422 Eigenvalues --- 0.34664 0.35110 0.35133 0.35141 0.35156 Eigenvalues --- 0.35226 0.35504 0.35863 0.38284 0.41455 Eigenvalues --- 0.41912 0.45439 0.46148 0.48172 0.60132 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.58977167D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04992 -0.04992 Iteration 1 RMS(Cart)= 0.00163435 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52638 -0.00001 0.00000 -0.00002 -0.00002 2.52635 R2 2.84125 0.00001 -0.00001 0.00003 0.00002 2.84127 R3 2.05833 -0.00002 0.00000 -0.00006 -0.00006 2.05827 R4 2.86519 0.00002 0.00002 0.00004 0.00006 2.86525 R5 2.06989 -0.00001 -0.00001 -0.00002 -0.00002 2.06987 R6 2.08814 0.00000 -0.00001 0.00000 -0.00001 2.08814 R7 2.92476 0.00001 -0.00001 0.00001 0.00000 2.92476 R8 3.63677 0.00000 0.00001 -0.00004 -0.00003 3.63674 R9 2.07542 0.00000 0.00000 0.00001 0.00000 2.07542 R10 2.06786 0.00000 0.00000 0.00001 0.00001 2.06787 R11 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 R12 3.57806 -0.00001 -0.00001 -0.00007 -0.00008 3.57798 R13 3.58909 0.00000 0.00000 0.00002 0.00002 3.58911 R14 3.58725 0.00000 -0.00001 -0.00001 -0.00002 3.58723 R15 2.07201 0.00000 0.00000 0.00000 0.00001 2.07201 R16 2.06973 -0.00001 0.00000 0.00000 0.00000 2.06973 R17 2.07164 0.00001 0.00000 0.00001 0.00002 2.07165 R18 2.07243 0.00000 0.00000 0.00001 0.00001 2.07245 R19 2.07263 -0.00001 0.00000 -0.00003 -0.00003 2.07260 R20 2.06911 0.00001 0.00000 0.00001 0.00001 2.06912 R21 2.66214 -0.00002 0.00000 -0.00005 -0.00005 2.66209 R22 2.65746 0.00001 0.00000 0.00002 0.00002 2.65749 R23 2.63654 -0.00001 0.00000 -0.00001 -0.00001 2.63652 R24 2.05792 -0.00001 0.00000 -0.00002 -0.00002 2.05791 R25 2.63922 0.00000 0.00000 -0.00001 -0.00001 2.63922 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63617 0.00000 0.00000 0.00001 0.00001 2.63617 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63995 -0.00001 0.00000 -0.00002 -0.00002 2.63993 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05496 0.00000 0.00000 0.00000 0.00000 2.05496 R32 2.07624 0.00000 0.00000 0.00000 0.00000 2.07624 R33 2.07650 0.00000 0.00000 0.00001 0.00001 2.07650 R34 2.07015 -0.00001 0.00000 -0.00002 -0.00002 2.07013 A1 2.17227 -0.00001 0.00002 -0.00006 -0.00003 2.17224 A2 2.09716 0.00000 -0.00002 0.00001 -0.00001 2.09715 A3 2.01375 0.00001 0.00000 0.00005 0.00005 2.01379 A4 2.26415 0.00001 -0.00008 0.00007 -0.00002 2.26413 A5 2.03558 0.00000 0.00002 -0.00002 0.00000 2.03559 A6 1.98314 -0.00001 0.00006 -0.00004 0.00002 1.98316 A7 1.86608 0.00000 0.00001 0.00009 0.00010 1.86617 A8 1.91038 -0.00008 0.00002 -0.00005 -0.00003 1.91035 A9 2.05292 0.00008 -0.00006 0.00005 -0.00002 2.05290 A10 1.86285 -0.00026 -0.00002 0.00001 -0.00001 1.86284 A11 1.82132 0.00024 0.00003 -0.00002 0.00002 1.82133 A12 1.93769 0.00001 0.00002 -0.00007 -0.00005 1.93764 A13 1.93422 0.00000 0.00000 -0.00001 0.00000 1.93422 A14 1.95158 0.00000 0.00000 0.00002 0.00002 1.95159 A15 1.94236 0.00000 -0.00001 0.00002 0.00001 1.94237 A16 1.88025 0.00000 0.00000 0.00000 0.00000 1.88025 A17 1.86896 0.00000 0.00001 -0.00002 -0.00001 1.86895 A18 1.88309 0.00000 0.00000 -0.00002 -0.00002 1.88307 A19 1.93930 0.00001 0.00002 0.00003 0.00004 1.93934 A20 1.94913 -0.00001 -0.00002 0.00022 0.00020 1.94933 A21 1.87308 -0.00001 0.00001 -0.00019 -0.00018 1.87290 A22 1.92641 0.00000 0.00000 -0.00013 -0.00012 1.92628 A23 1.91273 0.00000 -0.00001 0.00006 0.00005 1.91278 A24 1.86050 0.00001 0.00000 0.00001 0.00002 1.86052 A25 1.94389 0.00001 0.00000 0.00001 0.00001 1.94390 A26 1.93212 0.00000 0.00001 -0.00012 -0.00011 1.93202 A27 1.95254 0.00000 -0.00001 0.00007 0.00006 1.95261 A28 1.88044 0.00000 -0.00001 0.00000 -0.00001 1.88044 A29 1.87972 0.00000 0.00000 -0.00002 -0.00002 1.87969 A30 1.87182 0.00000 0.00000 0.00006 0.00006 1.87188 A31 1.91824 0.00000 0.00001 -0.00017 -0.00016 1.91808 A32 1.93852 0.00001 0.00000 0.00028 0.00029 1.93881 A33 1.97652 -0.00001 -0.00002 -0.00004 -0.00006 1.97647 A34 1.87212 0.00000 0.00000 0.00003 0.00003 1.87214 A35 1.88030 0.00000 0.00000 -0.00015 -0.00015 1.88015 A36 1.87411 0.00000 0.00001 0.00005 0.00005 1.87417 A37 2.10364 0.00000 -0.00001 -0.00002 -0.00003 2.10361 A38 2.13385 0.00000 0.00001 0.00003 0.00004 2.13389 A39 2.04564 0.00000 0.00000 -0.00001 -0.00001 2.04563 A40 2.12288 0.00000 0.00000 0.00001 0.00001 2.12288 A41 2.09190 0.00000 0.00000 0.00001 0.00001 2.09191 A42 2.06841 0.00000 -0.00001 -0.00002 -0.00002 2.06839 A43 2.09376 0.00000 0.00000 0.00001 0.00001 2.09376 A44 2.09390 -0.00001 0.00000 -0.00004 -0.00004 2.09386 A45 2.09553 0.00000 0.00001 0.00003 0.00003 2.09556 A46 2.08723 0.00000 0.00000 -0.00001 -0.00001 2.08722 A47 2.09755 0.00000 0.00000 0.00001 0.00001 2.09756 A48 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A49 2.09521 0.00000 0.00000 -0.00001 -0.00001 2.09520 A50 2.09556 0.00000 0.00000 0.00001 0.00002 2.09557 A51 2.09241 0.00000 0.00000 0.00000 -0.00001 2.09241 A52 2.12166 0.00000 0.00000 0.00001 0.00001 2.12167 A53 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A54 2.07121 0.00000 0.00000 -0.00001 -0.00001 2.07120 A55 1.94493 0.00000 0.00000 0.00000 0.00000 1.94493 A56 1.94354 -0.00001 0.00001 -0.00006 -0.00005 1.94350 A57 1.94520 0.00000 0.00001 -0.00001 0.00000 1.94520 A58 1.85884 0.00000 0.00000 0.00001 0.00001 1.85885 A59 1.88439 0.00000 0.00000 0.00003 0.00003 1.88441 A60 1.88323 0.00000 -0.00001 0.00002 0.00002 1.88325 D1 3.10848 0.00020 0.00012 0.00013 0.00025 3.10873 D2 -0.00412 -0.00018 -0.00007 0.00005 -0.00002 -0.00414 D3 -0.02872 0.00020 0.00013 0.00014 0.00027 -0.02845 D4 -3.14131 -0.00018 -0.00006 0.00006 0.00000 -3.14131 D5 2.12301 0.00000 -0.00004 -0.00035 -0.00040 2.12262 D6 -2.08733 0.00000 -0.00004 -0.00037 -0.00042 -2.08775 D7 0.01663 0.00000 -0.00004 -0.00039 -0.00043 0.01620 D8 -1.02279 0.00000 -0.00006 -0.00036 -0.00042 -1.02320 D9 1.05006 0.00000 -0.00006 -0.00038 -0.00044 1.04962 D10 -3.12917 0.00000 -0.00005 -0.00039 -0.00045 -3.12962 D11 -1.74533 -0.00073 0.00000 0.00000 0.00000 -1.74533 D12 2.52630 -0.00038 0.00000 -0.00004 -0.00003 2.52627 D13 0.29406 -0.00038 0.00001 0.00007 0.00008 0.29414 D14 1.36797 -0.00036 0.00019 0.00007 0.00026 1.36823 D15 -0.64358 -0.00001 0.00019 0.00004 0.00023 -0.64335 D16 -2.87582 0.00000 0.00020 0.00014 0.00034 -2.87548 D17 0.92018 -0.00008 0.00000 0.00001 0.00002 0.92019 D18 3.01828 -0.00007 0.00001 0.00003 0.00003 3.01831 D19 -1.15757 -0.00007 0.00000 0.00003 0.00003 -1.15754 D20 -1.09344 0.00011 -0.00001 -0.00007 -0.00008 -1.09352 D21 1.00466 0.00011 -0.00001 -0.00006 -0.00006 1.00460 D22 3.11200 0.00011 -0.00002 -0.00005 -0.00007 3.11194 D23 -3.06798 -0.00004 -0.00005 -0.00002 -0.00007 -3.06805 D24 -0.96988 -0.00004 -0.00005 -0.00001 -0.00005 -0.96994 D25 1.13746 -0.00004 -0.00006 0.00000 -0.00006 1.13740 D26 1.00701 -0.00008 0.00004 0.00110 0.00115 1.00816 D27 -1.15228 -0.00008 0.00004 0.00109 0.00113 -1.15114 D28 3.09786 -0.00008 0.00004 0.00107 0.00112 3.09898 D29 3.07044 0.00014 0.00004 0.00123 0.00127 3.07170 D30 0.91115 0.00014 0.00004 0.00121 0.00125 0.91241 D31 -1.12190 0.00013 0.00004 0.00120 0.00124 -1.12066 D32 -1.21211 -0.00003 0.00005 0.00120 0.00125 -1.21087 D33 2.91179 -0.00003 0.00005 0.00118 0.00123 2.91302 D34 0.87874 -0.00004 0.00005 0.00117 0.00122 0.87996 D35 3.13173 0.00000 0.00011 -0.00066 -0.00056 3.13117 D36 -1.05966 0.00000 0.00010 -0.00074 -0.00063 -1.06029 D37 1.02697 0.00000 0.00011 -0.00069 -0.00058 1.02638 D38 -0.97926 0.00000 0.00009 -0.00046 -0.00036 -0.97963 D39 1.11254 0.00000 0.00009 -0.00053 -0.00044 1.11210 D40 -3.08402 0.00000 0.00010 -0.00049 -0.00039 -3.08441 D41 1.06463 0.00000 0.00009 -0.00048 -0.00039 1.06425 D42 -3.12675 0.00000 0.00009 -0.00055 -0.00046 -3.12721 D43 -1.04012 0.00000 0.00010 -0.00051 -0.00041 -1.04054 D44 -3.01114 0.00000 0.00028 0.00276 0.00304 -3.00810 D45 -0.94223 0.00000 0.00029 0.00286 0.00314 -0.93909 D46 1.16824 0.00001 0.00029 0.00310 0.00338 1.17162 D47 1.10550 -0.00001 0.00027 0.00266 0.00293 1.10843 D48 -3.10878 0.00000 0.00028 0.00276 0.00304 -3.10574 D49 -0.99831 0.00000 0.00028 0.00300 0.00328 -0.99503 D50 -0.97047 0.00000 0.00028 0.00265 0.00293 -0.96754 D51 1.09844 0.00000 0.00029 0.00275 0.00304 1.10148 D52 -3.07427 0.00001 0.00029 0.00299 0.00327 -3.07100 D53 1.07441 -0.00001 -0.00040 0.00151 0.00112 1.07553 D54 -2.07979 0.00000 -0.00047 0.00177 0.00130 -2.07849 D55 -3.10104 0.00000 -0.00038 0.00147 0.00109 -3.09995 D56 0.02794 0.00000 -0.00045 0.00172 0.00127 0.02921 D57 -1.01618 0.00000 -0.00038 0.00136 0.00098 -1.01520 D58 2.11280 0.00000 -0.00045 0.00161 0.00116 2.11396 D59 3.13099 0.00000 -0.00007 0.00019 0.00012 3.13111 D60 -0.00988 0.00000 -0.00006 0.00021 0.00015 -0.00973 D61 0.00139 0.00000 0.00000 -0.00005 -0.00005 0.00134 D62 -3.13948 0.00000 0.00001 -0.00003 -0.00003 -3.13951 D63 -3.12827 0.00000 0.00007 -0.00024 -0.00017 -3.12844 D64 0.01203 0.00000 0.00006 -0.00025 -0.00018 0.01185 D65 0.00111 0.00000 0.00000 0.00001 0.00001 0.00112 D66 3.14141 0.00000 0.00000 0.00000 0.00000 3.14140 D67 -0.00280 0.00000 0.00000 0.00008 0.00008 -0.00272 D68 3.14078 0.00000 0.00000 0.00002 0.00002 3.14080 D69 3.13808 0.00000 -0.00001 0.00006 0.00006 3.13814 D70 -0.00153 0.00000 -0.00001 0.00000 0.00000 -0.00153 D71 0.00167 0.00000 0.00000 -0.00007 -0.00007 0.00161 D72 -3.13971 0.00000 0.00000 -0.00002 -0.00002 -3.13972 D73 3.14128 0.00000 0.00000 -0.00001 -0.00001 3.14128 D74 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D75 0.00077 0.00000 0.00000 0.00003 0.00002 0.00080 D76 -3.14144 0.00000 0.00000 0.00006 0.00006 -3.14138 D77 -3.14103 0.00000 0.00000 -0.00002 -0.00002 -3.14106 D78 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00004 D79 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D80 3.14068 0.00000 0.00001 0.00001 0.00002 3.14069 D81 3.14001 0.00000 0.00000 -0.00003 -0.00004 3.13998 D82 -0.00030 0.00000 0.00000 -0.00002 -0.00002 -0.00032 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005388 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-6.800984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552222 0.583591 0.515908 2 6 0 0.521531 -0.130753 0.868096 3 6 0 1.574802 0.157522 1.919981 4 1 0 2.453558 0.568663 1.391054 5 6 0 2.028604 -1.170487 2.572577 6 1 0 2.334543 -1.896809 1.807694 7 1 0 2.875674 -1.022452 3.249321 8 1 0 1.215084 -1.630500 3.146621 9 14 0 1.162015 1.478203 3.257526 10 6 0 -0.408673 1.017470 4.209144 11 1 0 -0.642023 1.761893 4.979607 12 1 0 -1.267651 0.957150 3.532311 13 1 0 -0.315634 0.043647 4.703940 14 6 0 0.992638 3.212707 2.502508 15 1 0 0.893723 3.958929 3.300066 16 1 0 1.882096 3.477108 1.917811 17 1 0 0.125153 3.313667 1.842091 18 6 0 2.633748 1.549073 4.454378 19 6 0 3.912272 1.921768 3.995077 20 6 0 5.007188 1.993446 4.856803 21 6 0 4.849078 1.694760 6.211911 22 6 0 3.593457 1.324072 6.693613 23 6 0 2.503468 1.252222 5.822784 24 1 0 1.535085 0.960061 6.222026 25 1 0 3.461500 1.090061 7.747238 26 1 0 5.699417 1.751153 6.886813 27 1 0 5.982320 2.283515 4.473069 28 1 0 4.061652 2.162809 2.943649 29 6 0 -1.505386 0.201565 -0.582343 30 1 0 -2.531907 0.097198 -0.204846 31 1 0 -1.538329 0.968707 -1.368380 32 1 0 -1.218986 -0.747049 -1.049411 33 1 0 -0.784392 1.513634 1.033065 34 1 0 0.700471 -1.055916 0.309708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336888 0.000000 3 C 2.584025 1.516227 0.000000 4 H 3.130625 2.120234 1.104994 0.000000 5 C 3.737290 2.501513 1.547716 2.145046 0.000000 6 H 4.019268 2.699780 2.193192 2.503259 1.098266 7 H 4.669196 3.465162 2.202669 2.482536 1.094269 8 H 3.866034 2.814593 2.197969 3.074435 1.096793 9 Si 3.354908 2.950989 1.924478 2.445213 2.869789 10 C 3.721404 3.653259 3.148643 4.041711 3.661397 11 H 4.617474 4.673381 4.104830 4.887139 4.639493 12 H 3.122510 3.388621 3.364306 4.310836 4.038963 13 H 4.229318 3.930008 3.367068 4.349630 3.392976 14 C 3.639426 3.751262 3.164239 3.218786 4.504500 15 H 4.608167 4.772683 4.101122 4.191816 5.303593 16 H 4.032825 3.996211 3.333780 3.010498 4.695777 17 H 3.109808 3.601362 3.474017 3.627664 4.925887 18 C 5.156947 4.488284 3.079115 3.221433 3.362050 19 C 5.816101 5.048562 3.589199 3.277145 3.890212 20 C 7.192920 6.367348 4.876147 4.534584 4.909188 21 C 7.928000 7.114529 5.612900 5.499752 5.423050 22 C 7.476564 6.744620 5.312567 5.476052 5.065030 23 C 6.160133 5.512678 4.158444 4.484414 4.081527 24 H 6.087558 5.557134 4.376441 4.933059 4.254559 25 H 8.286049 7.580000 6.195659 6.456693 5.825839 26 H 9.001922 8.159474 6.649926 6.491321 6.373655 27 H 7.826180 6.974577 5.519449 4.989158 5.583356 28 H 5.447540 4.701149 3.354623 2.745509 3.921969 29 C 1.503536 2.514478 3.968769 4.438727 4.932051 30 H 2.162225 3.244480 4.624239 5.255857 5.488110 31 H 2.161311 3.233212 4.600318 4.869258 5.729773 32 H 2.159954 2.661964 4.176217 4.601580 4.883127 33 H 1.089189 2.106338 2.862072 3.391968 4.181811 34 H 2.073582 1.095328 2.197696 2.623334 2.626335 6 7 8 9 10 6 H 0.000000 7 H 1.770765 0.000000 8 H 1.765456 1.771391 0.000000 9 Si 3.855845 3.031496 3.111133 0.000000 10 C 4.667464 3.983651 3.282878 1.893386 0.000000 11 H 5.683931 4.808394 4.279838 2.510099 1.096463 12 H 4.908685 4.600657 3.606752 2.500057 1.095256 13 H 4.379161 3.665642 2.751564 2.516647 1.096272 14 C 5.328286 4.694691 4.890912 1.899275 3.113734 15 H 6.212311 5.361424 5.600762 2.495555 3.342879 16 H 5.394054 4.796474 5.295521 2.511768 4.067880 17 H 5.659650 5.324245 5.228244 2.539187 3.340723 18 C 4.355291 2.850163 3.719210 1.898282 3.098236 19 C 4.674976 3.209224 4.540188 2.881778 4.419744 20 C 5.619090 4.027778 5.517043 4.196250 5.541078 21 C 6.214449 4.478226 5.801661 4.729664 5.666899 22 C 5.985912 4.229011 5.193005 4.212168 4.720554 23 C 5.105475 3.454763 4.139066 2.903637 3.337590 24 H 5.318568 3.816348 4.033797 3.032476 2.798782 25 H 6.743116 5.003715 5.797716 5.059229 5.244198 26 H 7.101228 5.375663 6.747877 5.816720 6.709467 27 H 6.155128 4.698747 6.309161 5.036011 6.520530 28 H 4.555633 3.412604 4.746930 2.995847 4.785090 29 C 4.986031 5.947567 4.966145 4.846589 4.982653 30 H 5.631049 6.513587 5.315751 5.247881 4.983807 31 H 5.770422 6.691136 5.892571 5.380563 5.690983 32 H 4.702400 5.943162 4.930707 5.400983 5.605581 33 H 4.686036 4.973892 4.283760 2.956008 3.236483 34 H 2.370919 3.657042 2.939907 3.914641 4.553541 11 12 13 14 15 11 H 0.000000 12 H 1.770222 0.000000 13 H 1.770563 1.764523 0.000000 14 C 3.303482 3.355136 4.074411 0.000000 15 H 3.163280 3.706233 4.331610 1.096691 0.000000 16 H 4.322931 4.344848 4.937732 1.096774 1.766256 17 H 3.583373 3.217129 4.367781 1.094931 1.769960 18 C 3.324430 4.052345 3.320760 3.044785 3.188656 19 C 4.662237 5.289257 4.680280 3.523996 3.707384 20 C 5.655288 6.496291 5.670761 4.811020 4.817380 21 C 5.628079 6.718535 5.628002 5.562011 5.408339 22 C 4.590076 5.810236 4.569385 5.281720 5.074169 23 C 3.296184 4.422067 3.264935 4.141297 4.035052 24 H 2.631794 3.884573 2.563116 4.382177 4.235847 25 H 4.995002 6.336257 4.962196 6.173176 5.882280 26 H 6.622039 7.773233 6.622790 6.596365 6.390126 27 H 6.664127 7.430098 6.688388 5.444579 5.484229 28 H 5.141052 5.495599 5.172051 3.273491 3.659078 29 C 5.840831 4.190203 5.420815 4.982309 5.911566 30 H 5.763803 4.037846 5.386178 5.427575 6.239577 31 H 6.459834 4.908175 6.262891 5.140535 6.053983 32 H 6.555664 4.888643 5.877269 5.760822 6.747423 33 H 3.956904 2.605656 3.981949 2.864253 3.732939 34 H 5.616965 4.279149 4.642283 4.807793 5.841940 16 17 18 19 20 16 H 0.000000 17 H 1.766152 0.000000 18 C 3.273602 4.028757 0.000000 19 C 3.294803 4.573292 1.408716 0.000000 20 C 4.539287 5.887762 2.447985 1.395189 0.000000 21 C 5.515346 6.635635 2.831578 2.417331 1.396614 22 C 5.511134 6.286882 2.446597 2.782262 2.412586 23 C 4.537073 5.074628 1.406281 2.402817 2.784088 24 H 4.998220 5.168288 2.163001 3.396351 3.871333 25 H 6.494207 7.137675 3.426192 3.869580 3.399982 26 H 6.499372 7.678742 3.918660 3.403694 2.158431 27 H 4.976529 6.503050 3.428219 2.155096 1.087324 28 H 2.744119 4.246637 2.167460 1.088997 2.140766 29 C 5.334322 4.268690 6.657084 7.298143 8.672299 30 H 5.950873 4.647106 7.106356 7.905431 9.276529 31 H 5.365672 4.309656 7.186624 7.706104 9.091028 32 H 6.022011 5.163032 7.099819 7.674584 9.008824 33 H 3.427560 2.172996 4.836354 5.567651 6.956550 34 H 4.952832 4.666095 5.263252 5.724003 6.965809 21 22 23 24 25 21 C 0.000000 22 C 1.395002 0.000000 23 C 2.418501 1.396990 0.000000 24 H 3.394471 2.142847 1.087436 0.000000 25 H 2.155984 1.087336 2.155840 2.460538 0.000000 26 H 1.087082 2.157496 3.405169 4.290620 2.487096 27 H 2.157415 3.399708 3.871396 4.958657 4.301052 28 H 3.394207 3.871035 3.398017 4.310208 4.958371 29 C 9.421822 8.955320 7.628921 7.491276 9.738650 30 H 9.909890 9.306666 7.938602 7.654387 10.007115 31 H 9.939162 9.563328 8.254050 8.189030 10.397477 32 H 9.772954 9.348987 8.067267 7.960711 10.132273 33 H 7.654361 7.158442 5.815476 5.710668 7.955321 34 H 7.720956 7.401889 6.242780 6.302083 8.218599 26 27 28 29 30 26 H 0.000000 27 H 2.487891 0.000000 28 H 4.289554 2.458182 0.000000 29 C 10.492792 9.271324 6.875392 0.000000 30 H 10.990081 9.957656 7.593075 1.098699 0.000000 31 H 11.006607 9.613085 7.167933 1.098839 1.760834 32 H 10.820764 9.567701 7.231662 1.095466 1.774768 33 H 8.738567 7.629858 5.249372 2.202476 2.567591 34 H 8.725102 7.508881 5.347464 2.691249 3.470260 31 32 33 34 31 H 0.000000 32 H 1.774130 0.000000 33 H 2.575327 3.104233 0.000000 34 H 3.453593 2.372113 3.054612 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2885133 0.3049625 0.2967333 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2441609558 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000085 -0.000023 -0.000050 Rot= 1.000000 -0.000013 -0.000008 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937462294 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533398 -0.000463136 0.000659069 2 6 0.000901666 0.000555735 -0.001056004 3 6 -0.000712273 0.000792651 0.000499608 4 1 0.000344116 -0.000863868 -0.000105222 5 6 0.000002605 0.000001478 -0.000001556 6 1 0.000005681 0.000003456 -0.000004320 7 1 0.000003386 0.000003079 -0.000002916 8 1 0.000007019 -0.000003593 -0.000004520 9 14 -0.000006960 -0.000006339 0.000004398 10 6 0.000003869 -0.000003688 0.000000517 11 1 -0.000001952 -0.000008702 0.000001289 12 1 -0.000000702 -0.000006092 0.000003448 13 1 0.000002265 -0.000005171 -0.000001606 14 6 0.000000479 -0.000004740 0.000000764 15 1 -0.000006240 0.000000282 0.000003839 16 1 -0.000006226 0.000006358 0.000005492 17 1 -0.000008830 -0.000001237 0.000005093 18 6 0.000002591 -0.000000777 -0.000008982 19 6 -0.000000731 0.000002971 0.000003909 20 6 -0.000001841 0.000003305 -0.000001668 21 6 0.000000875 0.000002198 0.000003506 22 6 0.000001790 -0.000001490 -0.000000305 23 6 -0.000001598 -0.000001898 0.000004148 24 1 0.000002054 -0.000006081 -0.000000075 25 1 0.000000707 -0.000004958 -0.000000228 26 1 -0.000000173 0.000001637 0.000000155 27 1 -0.000001800 0.000006419 0.000000384 28 1 -0.000002088 0.000004125 0.000002415 29 6 0.000000398 -0.000004143 0.000000558 30 1 0.000000695 -0.000002345 -0.000000403 31 1 -0.000000644 0.000002278 0.000000552 32 1 0.000001436 0.000002567 -0.000002019 33 1 0.000000884 -0.000005398 -0.000006892 34 1 0.000002940 0.000005117 -0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056004 RMS 0.000230783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729728 RMS 0.000088126 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.33D-08 DEPred=-6.80D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.06D-02 DXMaxT set to 5.46D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00042 0.00060 0.00124 0.00253 0.00292 Eigenvalues --- 0.00488 0.01032 0.01195 0.01994 0.02034 Eigenvalues --- 0.02085 0.02136 0.02170 0.02418 0.02514 Eigenvalues --- 0.02539 0.02647 0.02728 0.02843 0.02943 Eigenvalues --- 0.03185 0.03554 0.03834 0.04300 0.04587 Eigenvalues --- 0.04956 0.05057 0.05222 0.05259 0.05456 Eigenvalues --- 0.07018 0.07112 0.08247 0.08869 0.11563 Eigenvalues --- 0.11758 0.12164 0.12212 0.12411 0.12984 Eigenvalues --- 0.13281 0.13897 0.14066 0.14368 0.14570 Eigenvalues --- 0.14717 0.15070 0.15515 0.15755 0.15992 Eigenvalues --- 0.16030 0.16082 0.16152 0.16657 0.16845 Eigenvalues --- 0.17099 0.18447 0.18989 0.19545 0.19660 Eigenvalues --- 0.19947 0.21657 0.22059 0.22758 0.24729 Eigenvalues --- 0.28020 0.31825 0.32651 0.33410 0.33600 Eigenvalues --- 0.33740 0.33780 0.33901 0.33929 0.33985 Eigenvalues --- 0.34039 0.34108 0.34156 0.34373 0.34423 Eigenvalues --- 0.34664 0.35111 0.35135 0.35141 0.35158 Eigenvalues --- 0.35228 0.35522 0.35891 0.38027 0.41466 Eigenvalues --- 0.41891 0.45412 0.46164 0.48228 0.60287 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.63772546D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28561 -0.28765 0.00203 Iteration 1 RMS(Cart)= 0.00096365 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52635 0.00000 -0.00001 0.00001 0.00000 2.52636 R2 2.84127 0.00000 0.00001 -0.00001 0.00000 2.84127 R3 2.05827 -0.00001 -0.00002 -0.00001 -0.00002 2.05824 R4 2.86525 0.00001 0.00002 -0.00001 0.00000 2.86526 R5 2.06987 0.00000 -0.00001 0.00000 -0.00001 2.06986 R6 2.08814 0.00000 0.00000 0.00000 0.00000 2.08813 R7 2.92476 0.00000 0.00000 0.00003 0.00003 2.92479 R8 3.63674 0.00000 -0.00001 -0.00003 -0.00004 3.63669 R9 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 R10 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 R11 2.07264 0.00000 0.00000 0.00000 0.00000 2.07263 R12 3.57798 0.00000 -0.00002 0.00000 -0.00003 3.57796 R13 3.58911 0.00000 0.00000 0.00001 0.00001 3.58912 R14 3.58723 0.00000 -0.00001 0.00002 0.00002 3.58725 R15 2.07201 0.00000 0.00000 -0.00001 0.00000 2.07201 R16 2.06973 0.00000 0.00000 0.00001 0.00001 2.06975 R17 2.07165 0.00000 0.00000 -0.00001 0.00000 2.07165 R18 2.07245 0.00000 0.00000 0.00000 0.00001 2.07245 R19 2.07260 0.00000 -0.00001 0.00000 0.00000 2.07260 R20 2.06912 0.00000 0.00000 0.00001 0.00001 2.06913 R21 2.66209 0.00000 -0.00001 0.00001 0.00000 2.66209 R22 2.65749 0.00000 0.00001 0.00000 0.00001 2.65749 R23 2.63652 0.00000 0.00000 0.00001 0.00000 2.63653 R24 2.05791 0.00000 0.00000 0.00001 0.00000 2.05791 R25 2.63922 0.00000 0.00000 0.00001 0.00000 2.63922 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63617 0.00000 0.00000 0.00000 0.00000 2.63617 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63993 0.00000 -0.00001 0.00001 0.00001 2.63993 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05496 0.00000 0.00000 0.00000 0.00000 2.05496 R32 2.07624 0.00000 0.00000 0.00000 0.00000 2.07624 R33 2.07650 0.00000 0.00000 0.00000 0.00000 2.07651 R34 2.07013 0.00000 -0.00001 0.00000 0.00000 2.07013 A1 2.17224 0.00000 -0.00001 -0.00001 -0.00002 2.17222 A2 2.09715 0.00000 0.00000 0.00002 0.00002 2.09716 A3 2.01379 0.00000 0.00001 -0.00001 0.00001 2.01380 A4 2.26413 0.00002 0.00000 0.00003 0.00003 2.26416 A5 2.03559 0.00000 0.00000 -0.00002 -0.00002 2.03557 A6 1.98316 -0.00001 0.00000 -0.00001 -0.00001 1.98315 A7 1.86617 -0.00001 0.00003 0.00001 0.00004 1.86622 A8 1.91035 -0.00009 -0.00001 -0.00002 -0.00003 1.91032 A9 2.05290 0.00009 0.00000 0.00010 0.00010 2.05300 A10 1.86284 -0.00026 0.00000 -0.00004 -0.00004 1.86280 A11 1.82133 0.00024 0.00000 0.00003 0.00004 1.82137 A12 1.93764 0.00000 -0.00001 -0.00009 -0.00011 1.93753 A13 1.93422 0.00000 0.00000 0.00000 0.00000 1.93422 A14 1.95159 0.00000 0.00000 -0.00002 -0.00001 1.95158 A15 1.94237 0.00000 0.00000 0.00002 0.00003 1.94240 A16 1.88025 0.00000 0.00000 -0.00001 -0.00001 1.88024 A17 1.86895 0.00000 0.00000 0.00000 0.00000 1.86895 A18 1.88307 0.00000 0.00000 0.00001 0.00000 1.88307 A19 1.93934 0.00001 0.00001 -0.00002 -0.00001 1.93933 A20 1.94933 0.00000 0.00006 0.00006 0.00012 1.94945 A21 1.87290 0.00000 -0.00005 -0.00007 -0.00013 1.87277 A22 1.92628 0.00000 -0.00004 -0.00004 -0.00007 1.92621 A23 1.91278 0.00000 0.00001 0.00005 0.00007 1.91285 A24 1.86052 0.00000 0.00000 0.00002 0.00002 1.86054 A25 1.94390 0.00000 0.00000 0.00004 0.00005 1.94395 A26 1.93202 0.00000 -0.00003 0.00000 -0.00003 1.93199 A27 1.95261 0.00000 0.00002 -0.00002 0.00000 1.95261 A28 1.88044 0.00000 0.00000 -0.00003 -0.00003 1.88041 A29 1.87969 0.00000 -0.00001 0.00000 0.00000 1.87969 A30 1.87188 0.00000 0.00002 -0.00001 0.00001 1.87189 A31 1.91808 0.00000 -0.00005 0.00001 -0.00004 1.91804 A32 1.93881 0.00001 0.00008 0.00004 0.00012 1.93893 A33 1.97647 0.00000 -0.00002 -0.00002 -0.00003 1.97643 A34 1.87214 0.00000 0.00001 -0.00003 -0.00002 1.87213 A35 1.88015 0.00000 -0.00004 -0.00002 -0.00007 1.88008 A36 1.87417 0.00000 0.00002 0.00002 0.00003 1.87420 A37 2.10361 0.00000 -0.00001 0.00001 0.00000 2.10361 A38 2.13389 0.00000 0.00001 0.00000 0.00001 2.13390 A39 2.04563 0.00000 0.00000 -0.00001 -0.00001 2.04561 A40 2.12288 0.00000 0.00000 0.00001 0.00001 2.12290 A41 2.09191 0.00000 0.00000 -0.00001 0.00000 2.09191 A42 2.06839 0.00000 -0.00001 0.00000 -0.00001 2.06838 A43 2.09376 0.00000 0.00000 0.00000 0.00000 2.09377 A44 2.09386 0.00000 -0.00001 0.00000 -0.00001 2.09385 A45 2.09556 0.00000 0.00001 0.00000 0.00001 2.09557 A46 2.08722 0.00000 0.00000 -0.00001 -0.00001 2.08721 A47 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A48 2.09841 0.00000 0.00000 0.00001 0.00001 2.09842 A49 2.09520 0.00000 0.00000 0.00001 0.00001 2.09521 A50 2.09557 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09241 0.00000 0.00000 -0.00001 -0.00001 2.09240 A52 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A53 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A54 2.07120 0.00000 0.00000 0.00000 0.00000 2.07119 A55 1.94493 0.00000 0.00000 0.00000 0.00000 1.94493 A56 1.94350 0.00000 -0.00001 0.00001 0.00000 1.94349 A57 1.94520 0.00000 0.00000 0.00001 0.00001 1.94521 A58 1.85885 0.00000 0.00000 0.00000 0.00000 1.85885 A59 1.88441 0.00000 0.00001 -0.00001 0.00000 1.88441 A60 1.88325 0.00000 0.00001 0.00000 0.00000 1.88325 D1 3.10873 0.00019 0.00007 0.00009 0.00015 3.10888 D2 -0.00414 -0.00019 0.00000 0.00002 0.00001 -0.00413 D3 -0.02845 0.00019 0.00007 0.00019 0.00026 -0.02819 D4 -3.14131 -0.00018 0.00000 0.00011 0.00012 -3.14120 D5 2.12262 0.00000 -0.00011 0.00011 0.00000 2.12262 D6 -2.08775 0.00000 -0.00012 0.00011 -0.00001 -2.08775 D7 0.01620 0.00000 -0.00012 0.00012 0.00000 0.01620 D8 -1.02320 0.00000 -0.00012 0.00002 -0.00010 -1.02330 D9 1.04962 0.00000 -0.00012 0.00002 -0.00010 1.04951 D10 -3.12962 0.00000 -0.00013 0.00003 -0.00010 -3.12972 D11 -1.74533 -0.00073 0.00000 0.00000 0.00000 -1.74533 D12 2.52627 -0.00038 -0.00001 0.00005 0.00004 2.52631 D13 0.29414 -0.00037 0.00002 0.00011 0.00014 0.29428 D14 1.36823 -0.00036 0.00007 0.00007 0.00014 1.36837 D15 -0.64335 -0.00001 0.00006 0.00012 0.00018 -0.64317 D16 -2.87548 0.00000 0.00009 0.00018 0.00027 -2.87520 D17 0.92019 -0.00008 0.00000 0.00023 0.00023 0.92043 D18 3.01831 -0.00008 0.00001 0.00020 0.00021 3.01852 D19 -1.15754 -0.00008 0.00001 0.00021 0.00022 -1.15732 D20 -1.09352 0.00011 -0.00002 0.00024 0.00022 -1.09330 D21 1.00460 0.00011 -0.00002 0.00021 0.00019 1.00479 D22 3.11194 0.00011 -0.00002 0.00022 0.00020 3.11214 D23 -3.06805 -0.00003 -0.00002 0.00027 0.00025 -3.06780 D24 -0.96994 -0.00003 -0.00001 0.00024 0.00023 -0.96971 D25 1.13740 -0.00003 -0.00001 0.00025 0.00024 1.13764 D26 1.00816 -0.00009 0.00033 0.00032 0.00064 1.00880 D27 -1.15114 -0.00009 0.00032 0.00033 0.00066 -1.15049 D28 3.09898 -0.00009 0.00032 0.00032 0.00064 3.09962 D29 3.07170 0.00013 0.00036 0.00042 0.00078 3.07248 D30 0.91241 0.00013 0.00036 0.00043 0.00079 0.91320 D31 -1.12066 0.00013 0.00035 0.00042 0.00077 -1.11988 D32 -1.21087 -0.00004 0.00035 0.00034 0.00070 -1.21017 D33 2.91302 -0.00004 0.00035 0.00036 0.00071 2.91373 D34 0.87996 -0.00004 0.00035 0.00035 0.00069 0.88065 D35 3.13117 0.00000 -0.00016 0.00042 0.00026 3.13143 D36 -1.06029 0.00000 -0.00018 0.00042 0.00023 -1.06006 D37 1.02638 0.00000 -0.00017 0.00040 0.00023 1.02661 D38 -0.97963 0.00000 -0.00011 0.00046 0.00035 -0.97927 D39 1.11210 0.00000 -0.00013 0.00046 0.00033 1.11243 D40 -3.08441 0.00000 -0.00012 0.00044 0.00032 -3.08409 D41 1.06425 0.00000 -0.00011 0.00050 0.00038 1.06463 D42 -3.12721 0.00000 -0.00014 0.00049 0.00035 -3.12686 D43 -1.04054 0.00000 -0.00012 0.00047 0.00035 -1.04019 D44 -3.00810 0.00000 0.00086 0.00009 0.00094 -3.00716 D45 -0.93909 0.00000 0.00089 0.00009 0.00097 -0.93811 D46 1.17162 0.00000 0.00095 0.00013 0.00108 1.17270 D47 1.10843 0.00000 0.00083 0.00010 0.00093 1.10935 D48 -3.10574 0.00000 0.00086 0.00010 0.00095 -3.10478 D49 -0.99503 0.00000 0.00092 0.00014 0.00106 -0.99397 D50 -0.96754 0.00000 0.00082 0.00005 0.00087 -0.96667 D51 1.10148 0.00000 0.00086 0.00004 0.00090 1.10238 D52 -3.07100 0.00000 0.00092 0.00008 0.00101 -3.06999 D53 1.07553 0.00000 0.00034 -0.00120 -0.00087 1.07466 D54 -2.07849 0.00000 0.00039 -0.00135 -0.00096 -2.07945 D55 -3.09995 0.00000 0.00033 -0.00125 -0.00092 -3.10087 D56 0.02921 0.00000 0.00038 -0.00139 -0.00101 0.02820 D57 -1.01520 0.00000 0.00029 -0.00125 -0.00096 -1.01616 D58 2.11396 0.00000 0.00035 -0.00139 -0.00104 2.11292 D59 3.13111 0.00000 0.00004 -0.00014 -0.00010 3.13101 D60 -0.00973 0.00000 0.00004 -0.00016 -0.00012 -0.00985 D61 0.00134 0.00000 -0.00001 0.00000 -0.00002 0.00132 D62 -3.13951 0.00000 -0.00001 -0.00002 -0.00003 -3.13954 D63 -3.12844 0.00000 -0.00005 0.00015 0.00010 -3.12834 D64 0.01185 0.00000 -0.00005 0.00019 0.00014 0.01198 D65 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D66 3.14140 0.00000 0.00000 0.00005 0.00005 3.14145 D67 -0.00272 0.00000 0.00002 -0.00002 0.00000 -0.00271 D68 3.14080 0.00000 0.00001 -0.00001 0.00000 3.14080 D69 3.13814 0.00000 0.00002 0.00000 0.00002 3.13815 D70 -0.00153 0.00000 0.00000 0.00001 0.00001 -0.00152 D71 0.00161 0.00000 -0.00002 0.00004 0.00002 0.00163 D72 -3.13972 0.00000 -0.00001 0.00000 -0.00001 -3.13973 D73 3.14128 0.00000 0.00000 0.00003 0.00002 3.14130 D74 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00006 D75 0.00080 0.00000 0.00001 -0.00003 -0.00002 0.00077 D76 -3.14138 0.00000 0.00002 -0.00006 -0.00004 -3.14142 D77 -3.14106 0.00000 -0.00001 0.00001 0.00000 -3.14105 D78 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D79 -0.00220 0.00000 0.00000 0.00001 0.00001 -0.00219 D80 3.14069 0.00000 0.00000 -0.00003 -0.00003 3.14066 D81 3.13998 0.00000 -0.00001 0.00004 0.00003 3.14000 D82 -0.00032 0.00000 -0.00001 0.00000 -0.00001 -0.00033 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003310 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-1.281721D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551716 0.584035 0.515339 2 6 0 0.521762 -0.130529 0.867927 3 6 0 1.574685 0.157465 1.920241 4 1 0 2.453752 0.568459 1.391720 5 6 0 2.027979 -1.170716 2.572876 6 1 0 2.334292 -1.896934 1.808046 7 1 0 2.874687 -1.022873 3.250118 8 1 0 1.214102 -1.630761 3.146384 9 14 0 1.161735 1.477945 3.257901 10 6 0 -0.408677 1.016711 4.209704 11 1 0 -0.642318 1.761129 4.980081 12 1 0 -1.267674 0.955963 3.532922 13 1 0 -0.315210 0.042991 4.704618 14 6 0 0.991699 3.212530 2.503203 15 1 0 0.893668 3.958662 3.300959 16 1 0 1.880501 3.477024 1.917555 17 1 0 0.123446 3.313613 1.843804 18 6 0 2.633739 1.548983 4.454424 19 6 0 3.912299 1.920977 3.994658 20 6 0 5.007397 1.992883 4.856136 21 6 0 4.849446 1.695136 6.211471 22 6 0 3.593798 1.325133 6.693632 23 6 0 2.503624 1.253054 5.823048 24 1 0 1.535236 0.961410 6.222654 25 1 0 3.461957 1.091813 7.747426 26 1 0 5.699927 1.751702 6.886179 27 1 0 5.982546 2.282394 4.472023 28 1 0 4.061573 2.161266 2.943042 29 6 0 -1.504600 0.202114 -0.583191 30 1 0 -2.531267 0.098008 -0.206020 31 1 0 -1.537119 0.969198 -1.369305 32 1 0 -1.218260 -0.746602 -1.050084 33 1 0 -0.783794 1.514212 1.032268 34 1 0 0.700658 -1.055766 0.309653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336890 0.000000 3 C 2.584046 1.516230 0.000000 4 H 3.130675 2.120266 1.104992 0.000000 5 C 3.737303 2.501505 1.547732 2.145026 0.000000 6 H 4.019371 2.699866 2.193205 2.503150 1.098264 7 H 4.669198 3.465165 2.202675 2.482572 1.094271 8 H 3.865984 2.814498 2.198000 3.074435 1.096791 9 Si 3.355091 2.951056 1.924456 2.445221 2.869676 10 C 3.722365 3.653676 3.148599 4.041716 3.660784 11 H 4.618190 4.673677 4.104809 4.887171 4.639055 12 H 3.123577 3.388915 3.364127 4.310908 4.038042 13 H 4.230687 3.930754 3.367130 4.349547 3.392336 14 C 3.639054 3.751134 3.164354 3.219333 4.504617 15 H 4.608353 4.772781 4.101129 4.191961 5.303516 16 H 4.031286 3.995288 3.333616 3.010792 4.696028 17 H 3.109864 3.601819 3.474652 3.629129 4.926256 18 C 5.156998 4.488225 3.078961 3.220866 3.362132 19 C 5.815539 5.047857 3.588540 3.275965 3.889818 20 C 7.192434 6.366758 4.875628 4.533460 4.909029 21 C 7.927989 7.114447 5.612766 5.498977 5.423389 22 C 7.477019 6.745013 5.312770 5.475631 5.065736 23 C 6.160719 5.513194 4.158744 4.484175 4.082220 24 H 6.088614 5.558108 4.377059 4.933154 4.255542 25 H 8.286766 7.580658 6.196038 6.456421 5.826774 26 H 9.001893 8.159383 6.649793 6.490515 6.374033 27 H 7.825366 6.973655 5.518709 4.987808 5.582950 28 H 5.446451 4.699860 3.353498 2.743852 3.921049 29 C 1.503536 2.514466 3.968773 4.438810 4.931991 30 H 2.162222 3.244469 4.624215 5.255903 5.488046 31 H 2.161309 3.233202 4.600364 4.869385 5.729742 32 H 2.159960 2.661953 4.176208 4.601681 4.883010 33 H 1.089176 2.106337 2.862111 3.391955 4.181911 34 H 2.073570 1.095325 2.197691 2.623416 2.626247 6 7 8 9 10 6 H 0.000000 7 H 1.770757 0.000000 8 H 1.765453 1.771393 0.000000 9 Si 3.855746 3.031230 3.111146 0.000000 10 C 4.667030 3.982611 3.282251 1.893372 0.000000 11 H 5.683611 4.807573 4.279445 2.510120 1.096460 12 H 4.907992 4.599449 3.605519 2.500026 1.095263 13 H 4.378732 3.664298 2.751060 2.516634 1.096270 14 C 5.328454 4.694908 4.890870 1.899281 3.113650 15 H 6.212261 5.361223 5.600734 2.495530 3.343201 16 H 5.394195 4.797207 5.295619 2.511866 4.067852 17 H 5.660293 5.324674 5.228105 2.539171 3.340119 18 C 4.355150 2.850062 3.719827 1.898291 3.098306 19 C 4.674165 3.208929 4.540339 2.881786 4.419817 20 C 5.618453 4.027720 5.517530 4.196264 5.541177 21 C 6.214428 4.478488 5.802764 4.729689 5.667026 22 C 5.986403 4.229425 5.194538 4.212188 4.720681 23 C 5.106010 3.455068 4.140506 2.903657 3.337699 24 H 5.319529 3.816737 4.035581 3.032502 2.798897 25 H 6.743921 5.004254 5.799556 5.059244 5.244324 26 H 7.101230 5.375981 6.749055 5.816745 6.709603 27 H 6.154130 4.698577 6.309371 5.036016 6.520621 28 H 4.554196 3.411998 4.746463 2.995851 4.785141 29 C 4.986092 5.947521 4.965935 4.846759 4.983619 30 H 5.631156 6.513494 5.315547 5.247975 4.984779 31 H 5.770451 6.691147 5.892407 5.380862 5.692186 32 H 4.702426 5.943087 4.930363 5.401086 5.606253 33 H 4.686172 4.973946 4.283916 2.956322 3.237950 34 H 2.370972 3.657023 2.939607 3.914645 4.553700 11 12 13 14 15 11 H 0.000000 12 H 1.770206 0.000000 13 H 1.770558 1.764533 0.000000 14 C 3.303256 3.355172 4.074336 0.000000 15 H 3.163519 3.706940 4.331757 1.096694 0.000000 16 H 4.322959 4.344671 4.937758 1.096773 1.766246 17 H 3.582295 3.216652 4.367338 1.094937 1.769924 18 C 3.324736 4.052390 3.320679 3.044823 3.188241 19 C 4.662740 5.289289 4.680033 3.524550 3.707494 20 C 5.655824 6.496354 5.670554 4.811410 4.817222 21 C 5.628511 6.718642 5.627953 5.562009 5.407662 22 C 4.590319 5.810360 4.569509 5.281371 5.073106 23 C 3.296314 4.422175 3.265114 4.140874 4.034006 24 H 2.631592 3.884713 2.563607 4.381471 4.234552 25 H 4.995123 6.336396 4.962430 6.172641 5.880987 26 H 6.622489 7.773351 6.622747 6.596355 6.389413 27 H 6.664733 7.430143 6.688106 5.445178 5.484337 28 H 5.141617 5.495597 5.171699 3.274560 3.659831 29 C 5.841580 4.191278 5.422259 4.981961 5.911849 30 H 5.764524 4.038866 5.387791 5.426916 6.239690 31 H 6.460846 4.909645 6.264460 5.140406 6.054501 32 H 6.556166 4.889286 5.878397 5.760598 6.747690 33 H 3.958056 2.607500 3.983744 2.863617 3.733118 34 H 5.617061 4.279118 4.642732 4.807776 5.842058 16 17 18 19 20 16 H 0.000000 17 H 1.766178 0.000000 18 C 3.274204 4.028749 0.000000 19 C 3.296034 4.573949 1.408716 0.000000 20 C 4.540420 5.888246 2.447994 1.395190 0.000000 21 C 5.516110 6.635589 2.831595 2.417335 1.396616 22 C 5.511528 6.286352 2.446605 2.782254 2.412581 23 C 4.537312 5.074006 1.406285 2.402810 2.784088 24 H 4.998140 5.167237 2.163005 3.396346 3.871332 25 H 6.494431 7.136862 3.426195 3.869572 3.399981 26 H 6.500152 7.678687 3.918678 3.403698 2.158435 27 H 4.977874 6.503845 3.428223 2.155092 1.087324 28 H 2.745891 4.247949 2.167458 1.088998 2.140762 29 C 5.332698 4.268754 6.657137 7.297533 8.671749 30 H 5.949035 4.646439 7.106500 7.904964 9.276175 31 H 5.364025 4.310201 7.186656 7.705462 9.090365 32 H 6.020649 5.163343 7.099804 7.673854 9.008164 33 H 3.425613 2.172445 4.836516 5.567270 6.956219 34 H 4.952126 4.666718 5.263140 5.723189 6.965110 21 22 23 24 25 21 C 0.000000 22 C 1.395003 0.000000 23 C 2.418509 1.396993 0.000000 24 H 3.394475 2.142846 1.087436 0.000000 25 H 2.155987 1.087337 2.155837 2.460526 0.000000 26 H 1.087083 2.157501 3.405179 4.290626 2.487108 27 H 2.157421 3.399708 3.871396 4.958656 4.301060 28 H 3.394207 3.871028 3.398012 4.310207 4.958364 29 C 9.421807 8.955836 7.629564 7.492441 9.739478 30 H 9.910092 9.307387 7.939391 7.655701 10.008181 31 H 9.938982 9.563679 8.254582 8.190072 10.398105 32 H 9.772887 9.349499 8.067899 7.961895 10.133134 33 H 7.654427 7.158918 5.816089 5.711707 7.956015 34 H 7.720838 7.402305 6.243305 6.303102 8.219327 26 27 28 29 30 26 H 0.000000 27 H 2.487901 0.000000 28 H 4.289554 2.458169 0.000000 29 C 10.492755 9.270389 6.874218 0.000000 30 H 10.990292 9.956940 7.592046 1.098700 0.000000 31 H 11.006369 9.612022 7.166779 1.098841 1.760834 32 H 10.820679 9.566614 7.230311 1.095464 1.774767 33 H 8.738610 7.629245 5.248553 2.202469 2.567617 34 H 8.724978 7.507794 5.346006 2.691207 3.470224 31 32 33 34 31 H 0.000000 32 H 1.774131 0.000000 33 H 2.575285 3.104228 0.000000 34 H 3.453553 2.372070 3.054596 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2884305 0.3049675 0.2967246 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2401537515 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000021 0.000016 0.000019 Rot= 1.000000 -0.000003 -0.000005 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937462308 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526178 -0.000466914 0.000652336 2 6 0.000896727 0.000553417 -0.001046895 3 6 -0.000711856 0.000784234 0.000496342 4 1 0.000342763 -0.000860568 -0.000106851 5 6 0.000005781 0.000002696 -0.000003884 6 1 0.000005127 0.000003158 -0.000005218 7 1 0.000003510 0.000002031 -0.000003593 8 1 0.000005433 -0.000001189 -0.000004394 9 14 -0.000000643 -0.000002106 0.000002048 10 6 -0.000001056 -0.000005896 0.000000543 11 1 -0.000000685 -0.000007068 0.000002120 12 1 0.000000547 -0.000005809 0.000001121 13 1 0.000002421 -0.000005954 -0.000000866 14 6 -0.000005102 0.000002286 0.000003267 15 1 -0.000005736 -0.000001672 0.000005085 16 1 -0.000005404 0.000002295 0.000004399 17 1 -0.000004222 -0.000000985 0.000004784 18 6 0.000001258 0.000001773 -0.000002516 19 6 -0.000000373 0.000003931 0.000001644 20 6 -0.000002850 0.000003930 -0.000000765 21 6 -0.000000064 0.000000837 0.000000827 22 6 -0.000000049 -0.000001952 -0.000000152 23 6 0.000000298 -0.000003150 0.000001223 24 1 0.000000905 -0.000005260 -0.000000075 25 1 0.000001309 -0.000003988 -0.000000237 26 1 -0.000000731 0.000001610 0.000000220 27 1 -0.000002029 0.000006326 0.000001023 28 1 -0.000002517 0.000004176 0.000002245 29 6 -0.000000194 -0.000000202 -0.000001634 30 1 0.000001169 -0.000002387 -0.000000328 31 1 -0.000001084 0.000001432 0.000000705 32 1 0.000002051 0.000001712 -0.000001881 33 1 -0.000001832 -0.000003538 0.000001852 34 1 0.000003305 0.000002796 -0.000002495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046895 RMS 0.000229348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729124 RMS 0.000088018 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 53 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-08 DEPred=-1.28D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.51D-03 DXMaxT set to 5.46D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00044 0.00060 0.00123 0.00254 0.00290 Eigenvalues --- 0.00467 0.01058 0.01194 0.01990 0.02035 Eigenvalues --- 0.02086 0.02136 0.02171 0.02420 0.02513 Eigenvalues --- 0.02531 0.02648 0.02729 0.02835 0.02925 Eigenvalues --- 0.03263 0.03551 0.03832 0.04253 0.04595 Eigenvalues --- 0.04953 0.05041 0.05221 0.05259 0.05460 Eigenvalues --- 0.07018 0.07113 0.08193 0.08844 0.11557 Eigenvalues --- 0.11814 0.12172 0.12222 0.12411 0.12939 Eigenvalues --- 0.13283 0.13901 0.14068 0.14341 0.14591 Eigenvalues --- 0.14714 0.15048 0.15537 0.15755 0.15994 Eigenvalues --- 0.16039 0.16063 0.16148 0.16690 0.16857 Eigenvalues --- 0.17093 0.18363 0.18927 0.19418 0.19678 Eigenvalues --- 0.19962 0.21668 0.22058 0.22755 0.23923 Eigenvalues --- 0.27915 0.31818 0.32531 0.33380 0.33603 Eigenvalues --- 0.33738 0.33781 0.33891 0.33930 0.33980 Eigenvalues --- 0.34039 0.34105 0.34163 0.34378 0.34428 Eigenvalues --- 0.34664 0.35111 0.35135 0.35141 0.35156 Eigenvalues --- 0.35226 0.35508 0.35872 0.37390 0.41460 Eigenvalues --- 0.41884 0.45386 0.46167 0.48188 0.60222 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.33833310D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02349 -0.00031 -0.03523 0.01205 Iteration 1 RMS(Cart)= 0.00009052 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 0.00000 0.00000 0.00000 0.00000 2.52635 R2 2.84127 0.00000 0.00000 0.00000 0.00000 2.84128 R3 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R4 2.86526 0.00000 0.00000 0.00000 0.00000 2.86526 R5 2.06986 0.00000 0.00000 0.00000 0.00000 2.06987 R6 2.08813 0.00000 0.00000 0.00000 0.00001 2.08814 R7 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R8 3.63669 0.00000 0.00000 0.00001 0.00000 3.63670 R9 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 R10 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 R11 2.07263 0.00000 0.00000 0.00000 0.00000 2.07263 R12 3.57796 0.00000 0.00000 0.00000 0.00000 3.57796 R13 3.58912 0.00000 0.00000 0.00000 0.00000 3.58912 R14 3.58725 0.00000 0.00000 0.00000 0.00000 3.58725 R15 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 R16 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R17 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 R18 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R19 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 R20 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R21 2.66209 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65749 0.00000 0.00000 0.00000 0.00000 2.65750 R23 2.63653 0.00000 0.00000 0.00000 0.00000 2.63652 R24 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R25 2.63922 0.00000 0.00000 0.00000 0.00000 2.63922 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63617 0.00000 0.00000 0.00000 0.00000 2.63617 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05496 0.00000 0.00000 0.00000 0.00000 2.05496 R32 2.07624 0.00000 0.00000 0.00000 0.00000 2.07624 R33 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 R34 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A1 2.17222 0.00000 -0.00001 0.00000 0.00000 2.17221 A2 2.09716 0.00000 0.00001 -0.00001 0.00000 2.09716 A3 2.01380 0.00000 0.00000 0.00001 0.00001 2.01381 A4 2.26416 0.00001 0.00002 0.00001 0.00003 2.26419 A5 2.03557 0.00001 -0.00001 0.00000 -0.00001 2.03556 A6 1.98315 -0.00001 -0.00001 0.00000 -0.00002 1.98313 A7 1.86622 0.00000 0.00000 -0.00001 -0.00001 1.86620 A8 1.91032 -0.00009 -0.00001 0.00001 0.00000 1.91033 A9 2.05300 0.00008 0.00002 0.00001 0.00003 2.05302 A10 1.86280 -0.00026 0.00000 -0.00001 -0.00001 1.86279 A11 1.82137 0.00024 -0.00001 -0.00001 -0.00002 1.82135 A12 1.93753 0.00000 -0.00001 0.00002 0.00001 1.93754 A13 1.93422 0.00000 0.00000 0.00000 0.00000 1.93422 A14 1.95158 0.00000 0.00000 0.00000 0.00000 1.95158 A15 1.94240 0.00000 0.00000 0.00000 0.00000 1.94240 A16 1.88024 0.00000 0.00000 0.00000 0.00000 1.88024 A17 1.86895 0.00000 0.00000 0.00000 0.00000 1.86894 A18 1.88307 0.00000 0.00000 0.00000 0.00000 1.88307 A19 1.93933 0.00000 0.00000 0.00002 0.00002 1.93935 A20 1.94945 0.00000 0.00001 0.00000 0.00001 1.94946 A21 1.87277 0.00000 -0.00001 0.00000 -0.00001 1.87276 A22 1.92621 0.00000 0.00000 -0.00001 -0.00002 1.92619 A23 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A24 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A25 1.94395 0.00000 0.00000 -0.00001 -0.00001 1.94394 A26 1.93199 0.00000 -0.00001 0.00000 -0.00001 1.93198 A27 1.95261 0.00000 0.00000 0.00001 0.00001 1.95262 A28 1.88041 0.00000 0.00000 0.00000 0.00000 1.88041 A29 1.87969 0.00000 0.00000 0.00000 0.00000 1.87969 A30 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A31 1.91804 0.00000 -0.00001 0.00000 -0.00001 1.91803 A32 1.93893 0.00000 0.00001 0.00000 0.00001 1.93894 A33 1.97643 0.00000 0.00000 -0.00001 0.00000 1.97643 A34 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A35 1.88008 0.00000 0.00000 0.00000 0.00000 1.88008 A36 1.87420 0.00000 0.00000 0.00000 0.00000 1.87420 A37 2.10361 0.00000 0.00000 0.00001 0.00001 2.10362 A38 2.13390 0.00000 0.00000 -0.00001 -0.00001 2.13389 A39 2.04561 0.00000 0.00000 0.00000 0.00000 2.04561 A40 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A41 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A42 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A43 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A44 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 A47 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A48 2.09842 0.00000 0.00000 0.00000 0.00000 2.09841 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A52 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A53 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A54 2.07119 0.00000 0.00000 0.00000 0.00000 2.07119 A55 1.94493 0.00000 0.00000 0.00000 0.00000 1.94493 A56 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A57 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A58 1.85885 0.00000 0.00000 0.00000 0.00000 1.85885 A59 1.88441 0.00000 0.00000 0.00000 0.00000 1.88441 A60 1.88325 0.00000 0.00000 0.00000 0.00000 1.88325 D1 3.10888 0.00019 -0.00002 -0.00001 -0.00003 3.10885 D2 -0.00413 -0.00019 0.00002 -0.00002 0.00000 -0.00413 D3 -0.02819 0.00019 -0.00002 -0.00003 -0.00005 -0.02824 D4 -3.14120 -0.00019 0.00002 -0.00004 -0.00002 -3.14122 D5 2.12262 0.00000 0.00000 0.00001 0.00001 2.12264 D6 -2.08775 0.00000 0.00000 0.00001 0.00001 -2.08774 D7 0.01620 0.00000 0.00000 0.00001 0.00001 0.01622 D8 -1.02330 0.00000 0.00000 0.00003 0.00004 -1.02326 D9 1.04951 0.00000 0.00000 0.00004 0.00004 1.04955 D10 -3.12972 0.00000 0.00000 0.00004 0.00004 -3.12968 D11 -1.74533 -0.00073 0.00000 0.00000 0.00000 -1.74533 D12 2.52631 -0.00038 0.00000 0.00002 0.00002 2.52633 D13 0.29428 -0.00037 0.00000 -0.00002 -0.00002 0.29426 D14 1.36837 -0.00036 -0.00004 0.00001 -0.00003 1.36834 D15 -0.64317 -0.00001 -0.00004 0.00002 -0.00001 -0.64318 D16 -2.87520 -0.00001 -0.00003 -0.00002 -0.00005 -2.87525 D17 0.92043 -0.00008 0.00001 -0.00001 0.00000 0.92042 D18 3.01852 -0.00008 0.00000 -0.00001 0.00000 3.01851 D19 -1.15732 -0.00008 0.00001 -0.00001 0.00000 -1.15732 D20 -1.09330 0.00011 0.00001 0.00001 0.00001 -1.09329 D21 1.00479 0.00011 0.00000 0.00001 0.00002 1.00481 D22 3.11214 0.00011 0.00001 0.00001 0.00002 3.11216 D23 -3.06780 -0.00003 0.00002 0.00002 0.00004 -3.06776 D24 -0.96971 -0.00003 0.00002 0.00003 0.00004 -0.96967 D25 1.13764 -0.00003 0.00002 0.00003 0.00004 1.13769 D26 1.00880 -0.00009 0.00003 0.00003 0.00006 1.00886 D27 -1.15049 -0.00009 0.00003 0.00003 0.00007 -1.15042 D28 3.09962 -0.00009 0.00003 0.00004 0.00007 3.09968 D29 3.07248 0.00013 0.00004 0.00001 0.00004 3.07252 D30 0.91320 0.00013 0.00004 0.00001 0.00005 0.91324 D31 -1.11988 0.00013 0.00004 0.00001 0.00005 -1.11984 D32 -1.21017 -0.00004 0.00003 -0.00001 0.00002 -1.21015 D33 2.91373 -0.00004 0.00003 0.00000 0.00003 2.91376 D34 0.88065 -0.00004 0.00003 0.00000 0.00003 0.88068 D35 3.13143 0.00000 -0.00003 -0.00002 -0.00005 3.13138 D36 -1.06006 0.00000 -0.00003 -0.00003 -0.00006 -1.06012 D37 1.02661 0.00000 -0.00003 -0.00002 -0.00006 1.02656 D38 -0.97927 0.00000 -0.00002 -0.00002 -0.00004 -0.97932 D39 1.11243 0.00000 -0.00002 -0.00003 -0.00005 1.11237 D40 -3.08409 0.00000 -0.00002 -0.00002 -0.00005 -3.08413 D41 1.06463 0.00000 -0.00002 -0.00003 -0.00005 1.06458 D42 -3.12686 0.00000 -0.00002 -0.00004 -0.00006 -3.12692 D43 -1.04019 0.00000 -0.00002 -0.00003 -0.00005 -1.04024 D44 -3.00716 0.00000 0.00003 -0.00003 -0.00001 -3.00717 D45 -0.93811 0.00000 0.00003 -0.00003 -0.00001 -0.93812 D46 1.17270 0.00000 0.00003 -0.00003 0.00000 1.17270 D47 1.10935 0.00000 0.00002 -0.00005 -0.00002 1.10933 D48 -3.10478 0.00000 0.00003 -0.00004 -0.00002 -3.10480 D49 -0.99397 0.00000 0.00003 -0.00005 -0.00001 -0.99398 D50 -0.96667 0.00000 0.00002 -0.00004 -0.00002 -0.96668 D51 1.10238 0.00000 0.00002 -0.00004 -0.00002 1.10236 D52 -3.06999 0.00000 0.00003 -0.00004 -0.00001 -3.07000 D53 1.07466 0.00000 0.00010 -0.00004 0.00006 1.07472 D54 -2.07945 0.00000 0.00012 -0.00003 0.00009 -2.07936 D55 -3.10087 0.00000 0.00010 -0.00002 0.00008 -3.10080 D56 0.02820 0.00000 0.00011 -0.00001 0.00010 0.02831 D57 -1.01616 0.00000 0.00009 -0.00003 0.00006 -1.01610 D58 2.11292 0.00000 0.00011 -0.00003 0.00008 2.11300 D59 3.13101 0.00000 0.00002 0.00001 0.00002 3.13103 D60 -0.00985 0.00000 0.00002 0.00000 0.00001 -0.00983 D61 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D62 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D63 -3.12834 0.00000 -0.00002 -0.00001 -0.00002 -3.12836 D64 0.01198 0.00000 -0.00002 -0.00001 -0.00002 0.01196 D65 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D66 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D67 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D68 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D69 3.13815 0.00000 0.00000 0.00001 0.00001 3.13817 D70 -0.00152 0.00000 0.00000 0.00001 0.00001 -0.00151 D71 0.00163 0.00000 0.00000 0.00000 0.00000 0.00162 D72 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13974 D73 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D74 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D75 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D77 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D78 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D79 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 D80 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D81 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D82 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.166294D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5162 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0953 -DE/DX = 0.0 ! ! R6 R(3,4) 1.105 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5477 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9245 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0943 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0968 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8934 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8993 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8983 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0965 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0953 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0968 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4063 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.395 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0874 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.4588 -DE/DX = 0.0 ! ! A2 A(2,1,33) 120.1584 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.3823 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.7268 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6295 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.6261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.9263 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.4534 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 117.628 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.7306 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 104.3567 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 111.0125 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8226 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.8173 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2912 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7299 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0827 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.892 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.1155 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.6952 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.3019 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.3637 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.5982 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.6011 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3799 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.6947 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.8762 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7393 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6985 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2513 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.8955 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.0925 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.2414 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.265 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7208 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.3838 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5278 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2636 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.205 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.633 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8575 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5095 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9639 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9688 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0671 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5882 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1815 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2303 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0467 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0678 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8854 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5629 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7665 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6706 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4361 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3539 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4525 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.5041 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9689 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9024 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.1258 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) -0.2365 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) -1.6151 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) -179.9774 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 121.6173 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.6193 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.9282 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.6308 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 60.1326 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.3198 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -100.0001 -DE/DX = -0.0007 ! ! D12 D(1,2,3,5) 144.747 -DE/DX = -0.0004 ! ! D13 D(1,2,3,9) 16.861 -DE/DX = -0.0004 ! ! D14 D(34,2,3,4) 78.402 -DE/DX = -0.0004 ! ! D15 D(34,2,3,5) -36.8509 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -164.7369 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 52.7366 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 172.9482 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -66.3095 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -62.6415 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 57.5702 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 178.3125 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -175.7719 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.5602 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.1821 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 57.7998 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -65.9181 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) 177.595 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 176.0401 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 52.3222 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -64.1647 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -69.3376 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 166.9445 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 50.4576 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 179.4177 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.7368 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.8206 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.1082 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.7373 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.7053 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.9986 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.1559 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.5984 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -172.2976 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -53.75 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 67.191 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 63.5614 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.8911 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.9501 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -55.386 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 63.1616 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -175.8974 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.5735 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -119.1436 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.667 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 1.6159 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -58.2216 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 121.0613 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.3937 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.5641 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0755 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8823 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.2406 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.6866 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0649 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.992 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1554 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9545 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.803 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0872 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0931 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8934 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9832 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0034 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0444 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.99 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9691 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0034 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1253 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9468 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.909 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01059529 RMS(Int)= 0.00513797 Iteration 2 RMS(Cart)= 0.00010509 RMS(Int)= 0.00513776 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00513776 Iteration 1 RMS(Cart)= 0.00642442 RMS(Int)= 0.00313404 Iteration 2 RMS(Cart)= 0.00390495 RMS(Int)= 0.00348678 Iteration 3 RMS(Cart)= 0.00237674 RMS(Int)= 0.00398465 Iteration 4 RMS(Cart)= 0.00144780 RMS(Int)= 0.00435896 Iteration 5 RMS(Cart)= 0.00088238 RMS(Int)= 0.00460689 Iteration 6 RMS(Cart)= 0.00053795 RMS(Int)= 0.00476419 Iteration 7 RMS(Cart)= 0.00032803 RMS(Int)= 0.00486217 Iteration 8 RMS(Cart)= 0.00020004 RMS(Int)= 0.00492264 Iteration 9 RMS(Cart)= 0.00012200 RMS(Int)= 0.00495977 Iteration 10 RMS(Cart)= 0.00007441 RMS(Int)= 0.00498251 Iteration 11 RMS(Cart)= 0.00004539 RMS(Int)= 0.00499642 Iteration 12 RMS(Cart)= 0.00002768 RMS(Int)= 0.00500491 Iteration 13 RMS(Cart)= 0.00001688 RMS(Int)= 0.00501010 Iteration 14 RMS(Cart)= 0.00001030 RMS(Int)= 0.00501326 Iteration 15 RMS(Cart)= 0.00000628 RMS(Int)= 0.00501519 Iteration 16 RMS(Cart)= 0.00000383 RMS(Int)= 0.00501637 Iteration 17 RMS(Cart)= 0.00000234 RMS(Int)= 0.00501709 Iteration 18 RMS(Cart)= 0.00000143 RMS(Int)= 0.00501753 Iteration 19 RMS(Cart)= 0.00000087 RMS(Int)= 0.00501780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535833 0.602139 0.506074 2 6 0 0.507552 -0.143295 0.884460 3 6 0 1.567543 0.135266 1.932212 4 1 0 2.430961 0.580869 1.405817 5 6 0 2.023834 -1.189348 2.589991 6 1 0 2.334197 -1.916943 1.828106 7 1 0 2.868588 -1.036570 3.268579 8 1 0 1.210257 -1.650298 3.163200 9 14 0 1.154532 1.460734 3.264915 10 6 0 -0.408994 0.996847 4.226723 11 1 0 -0.642538 1.744145 4.994336 12 1 0 -1.270943 0.928394 3.554438 13 1 0 -0.308389 0.026193 4.726245 14 6 0 0.972311 3.190477 2.501972 15 1 0 0.874437 3.940299 3.296283 16 1 0 1.856968 3.456256 1.910655 17 1 0 0.100402 3.283824 1.846263 18 6 0 2.631927 1.545278 4.453903 19 6 0 3.906401 1.921180 3.986035 20 6 0 5.005269 2.002954 4.841819 21 6 0 4.855329 1.711464 6.199427 22 6 0 3.603865 1.337781 6.689570 23 6 0 2.509877 1.255814 5.824657 24 1 0 1.544880 0.961477 6.230449 25 1 0 3.478262 1.109283 7.745183 26 1 0 5.708762 1.775720 6.869709 27 1 0 5.977112 2.295272 4.451497 28 1 0 4.049415 2.156734 2.932479 29 6 0 -1.483653 0.238352 -0.602964 30 1 0 -2.519084 0.173193 -0.241107 31 1 0 -1.478153 0.996213 -1.398711 32 1 0 -1.221889 -0.725202 -1.053720 33 1 0 -0.744788 1.545969 1.007980 34 1 0 0.675458 -1.069843 0.324938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336974 0.000000 3 C 2.583802 1.516233 0.000000 4 H 3.100299 2.120314 1.105054 0.000000 5 C 3.755534 2.510414 1.547733 2.168338 0.000000 6 H 4.041116 2.715314 2.193207 2.535105 1.098266 7 H 4.680479 3.472241 2.202678 2.505496 1.094272 8 H 3.896488 2.820906 2.198004 3.091379 1.096791 9 Si 3.347494 2.942458 1.924458 2.420677 2.869519 10 C 3.743676 3.648383 3.148619 4.024412 3.657457 11 H 4.632500 4.666500 4.104821 4.865910 4.636356 12 H 3.152674 3.382358 3.364175 4.294350 4.033676 13 H 4.265359 3.931132 3.367141 4.340156 3.388272 14 C 3.599666 3.734486 3.164371 3.184222 4.505143 15 H 4.573558 4.756809 4.101141 4.157210 5.304078 16 H 3.980493 3.978790 3.333648 2.975261 4.697976 17 H 3.064692 3.582734 3.474667 3.596034 4.925647 18 C 5.148744 4.483880 3.078957 3.203327 3.364837 19 C 5.795122 5.043214 3.588584 3.260504 3.894661 20 C 7.173895 6.363689 4.875657 4.522775 4.914313 21 C 7.918933 7.112817 5.612758 5.489490 5.427716 22 C 7.477559 6.743889 5.312730 5.465040 5.068473 23 C 6.163681 5.511112 4.158695 4.470786 4.083885 24 H 6.101390 5.556633 4.376983 4.920069 4.255394 25 H 8.293061 7.580475 6.195982 6.446986 5.828814 26 H 8.992670 8.158334 6.649787 6.482729 6.378582 27 H 7.800738 6.970398 5.518761 4.979009 5.588934 28 H 5.415598 4.693539 3.353588 2.726434 3.926390 29 C 1.503552 2.514553 3.968317 4.413243 4.953358 30 H 2.162305 3.244625 4.628745 5.232734 5.523563 31 H 2.161358 3.233322 4.594839 4.828981 5.740238 32 H 2.159969 2.661978 4.175779 4.593306 4.901713 33 H 1.089214 2.106472 2.862021 3.342914 4.201189 34 H 2.072574 1.095331 2.198052 2.641011 2.638724 6 7 8 9 10 6 H 0.000000 7 H 1.770760 0.000000 8 H 1.765451 1.771392 0.000000 9 Si 3.855481 3.028948 3.113193 0.000000 10 C 4.665687 3.974338 3.280310 1.893377 0.000000 11 H 5.682388 4.799857 4.278803 2.510116 1.096462 12 H 4.906445 4.591134 3.599871 2.500027 1.095266 13 H 4.377014 3.653415 2.749549 2.516651 1.096273 14 C 5.328656 4.695900 4.891517 1.899288 3.113644 15 H 6.212385 5.361588 5.602255 2.495532 3.343175 16 H 5.394982 4.801335 5.297546 2.511881 4.067855 17 H 5.660226 5.324626 5.226056 2.539177 3.340110 18 C 4.355506 2.850780 3.728105 1.898299 3.098320 19 C 4.675433 3.215600 4.549913 2.881806 4.419836 20 C 5.619847 4.034749 5.528664 4.196285 5.541194 21 C 6.215295 4.482042 5.814350 4.729707 5.667039 22 C 5.986578 4.228635 5.205119 4.212198 4.720687 23 C 5.105847 3.452135 4.149440 2.903659 3.337703 24 H 5.318736 3.810127 4.042445 3.032495 2.798892 25 H 6.743792 5.001638 5.809794 5.059254 5.244327 26 H 7.102197 5.379935 6.761092 5.816767 6.709617 27 H 6.155954 4.707801 6.320612 5.036041 6.520642 28 H 4.555926 3.421185 4.754739 2.995877 4.785165 29 C 5.013121 5.962907 5.000814 4.838876 5.005605 30 H 5.674915 6.542815 5.368651 5.238836 5.009231 31 H 5.782114 6.694024 5.919679 5.375520 5.726134 32 H 4.729791 5.959129 4.955154 5.392244 5.613317 33 H 4.705797 4.983603 4.322418 2.951006 3.282468 34 H 2.393430 3.670960 2.945958 3.908554 4.546556 11 12 13 14 15 11 H 0.000000 12 H 1.770211 0.000000 13 H 1.770561 1.764542 0.000000 14 C 3.303254 3.355129 4.074344 0.000000 15 H 3.163493 3.706868 4.331754 1.096695 0.000000 16 H 4.322955 4.344644 4.937778 1.096774 1.766247 17 H 3.582309 3.216598 4.367330 1.094939 1.769928 18 C 3.324716 4.052403 3.320730 3.044838 3.188256 19 C 4.662709 5.289308 4.680101 3.524548 3.707479 20 C 5.655791 6.496373 5.670618 4.811428 4.817236 21 C 5.628486 6.718658 5.628001 5.562057 5.407721 22 C 4.590304 5.810370 4.569534 5.281433 5.073192 23 C 3.296305 4.422182 3.265134 4.140925 4.034080 24 H 2.631605 3.884712 2.563590 4.381531 4.234644 25 H 4.995118 6.336403 4.962439 6.172716 5.881094 26 H 6.622465 7.773369 6.622794 6.596411 6.389482 27 H 6.664697 7.430166 6.688178 5.445188 5.484334 28 H 5.141586 5.495621 5.171775 3.274527 3.659773 29 C 5.857017 4.219644 5.461385 4.938363 5.871041 30 H 5.779203 4.066246 5.439060 5.368271 6.182249 31 H 6.490663 4.957946 6.310656 5.102441 6.020406 32 H 6.558377 4.896112 5.899752 5.726256 6.714463 33 H 3.992589 2.672581 4.040503 2.807997 3.686602 34 H 5.608826 4.267447 4.641202 4.793530 5.828379 16 17 18 19 20 16 H 0.000000 17 H 1.766182 0.000000 18 C 3.274219 4.028765 0.000000 19 C 3.296034 4.573953 1.408718 0.000000 20 C 4.540441 5.888268 2.447999 1.395193 0.000000 21 C 5.516161 6.635637 2.831605 2.417343 1.396620 22 C 5.511589 6.286410 2.446615 2.782262 2.412585 23 C 4.537361 5.074053 1.406290 2.402815 2.784092 24 H 4.998194 5.167292 2.163010 3.396351 3.871338 25 H 6.494505 7.136934 3.426208 3.869583 3.399988 26 H 6.500211 7.678743 3.918691 3.403710 2.158443 27 H 4.977886 6.503860 3.428230 2.155097 1.087327 28 H 2.745852 4.247928 2.167460 1.088999 2.140767 29 C 5.275692 4.216971 6.649658 7.276228 8.652490 30 H 5.878641 4.571089 7.103426 7.887398 9.262832 31 H 5.303466 4.272571 7.172679 7.671015 9.054971 32 H 5.979254 5.121587 7.095132 7.661712 8.998762 33 H 3.351590 2.106468 4.824582 5.535626 6.926060 34 H 4.939235 4.647531 5.264502 5.726155 6.970765 21 22 23 24 25 21 C 0.000000 22 C 1.395006 0.000000 23 C 2.418515 1.396998 0.000000 24 H 3.394483 2.142852 1.087438 0.000000 25 H 2.155992 1.087340 2.155844 2.460535 0.000000 26 H 1.087086 2.157506 3.405187 4.290636 2.487112 27 H 2.157426 3.399714 3.871402 4.958665 4.301068 28 H 3.394217 3.871037 3.398018 4.310214 4.958376 29 C 9.414099 8.959499 7.635301 7.509358 9.750419 30 H 9.911041 9.321001 7.953365 7.682333 10.031214 31 H 9.917473 9.558444 8.255230 8.206341 10.401425 32 H 9.771288 9.354269 8.072334 7.972391 10.142853 33 H 7.638051 7.157834 5.820431 5.732225 7.963338 34 H 7.727652 7.408155 6.246654 6.305333 8.225834 26 27 28 29 30 26 H 0.000000 27 H 2.487910 0.000000 28 H 4.289567 2.458175 0.000000 29 C 10.484997 9.243457 6.840642 0.000000 30 H 10.992236 9.935246 7.559846 1.098774 0.000000 31 H 10.982994 9.565222 7.117585 1.098907 1.760951 32 H 10.819856 9.552816 7.209854 1.095508 1.774872 33 H 8.721294 7.589677 5.202030 2.202481 2.567657 34 H 8.733007 7.513989 5.347304 2.689635 3.474284 31 32 33 34 31 H 0.000000 32 H 1.774249 0.000000 33 H 2.575309 3.104263 0.000000 34 H 3.446388 2.370528 3.053870 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866794 0.3051534 0.2972581 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.4629591314 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002817 -0.006742 0.002791 Rot= 1.000000 -0.000006 -0.000270 -0.000432 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937082482 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001030780 -0.000564054 0.001047145 2 6 0.002863467 0.000730640 -0.003058178 3 6 -0.003048385 0.003843022 0.002379136 4 1 0.001646357 -0.004037507 -0.000420700 5 6 0.001007907 0.001033829 -0.001850126 6 1 0.000030892 -0.000133489 -0.000004896 7 1 -0.000008669 -0.000020175 -0.000054686 8 1 -0.000111073 0.000356235 -0.000162252 9 14 -0.000767641 -0.000553459 0.000986203 10 6 -0.000011434 0.000227257 0.000141713 11 1 -0.000099375 -0.000037665 0.000043805 12 1 -0.000021803 0.000020266 -0.000127725 13 1 0.000041112 -0.000003311 0.000001909 14 6 0.000088846 0.000090650 0.000000498 15 1 0.000043549 -0.000031500 0.000030006 16 1 0.000005685 0.000072849 -0.000032557 17 1 0.000194183 0.000273014 0.000277439 18 6 0.000022363 0.000092115 -0.000040029 19 6 0.000005589 -0.000013760 0.000041868 20 6 0.000014865 0.000003890 -0.000006643 21 6 0.000005333 0.000006196 -0.000009956 22 6 -0.000007931 -0.000010909 -0.000009244 23 6 0.000008045 -0.000018544 0.000023169 24 1 0.000000278 0.000003982 -0.000013723 25 1 0.000001193 -0.000003101 -0.000001398 26 1 -0.000001961 0.000004281 -0.000002768 27 1 -0.000001299 0.000004604 0.000002729 28 1 0.000010089 0.000024042 -0.000000885 29 6 -0.000002472 -0.000079699 0.000015787 30 1 0.000044660 -0.000004849 -0.000031750 31 1 0.000013013 -0.000005906 0.000042141 32 1 -0.000020651 0.000029056 -0.000009936 33 1 -0.000263392 -0.000547210 -0.000035712 34 1 -0.000650563 -0.000750793 0.000839616 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037507 RMS 0.000882548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002670540 RMS 0.000472929 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 54 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00044 0.00060 0.00123 0.00254 0.00290 Eigenvalues --- 0.00467 0.01061 0.01194 0.01991 0.02035 Eigenvalues --- 0.02086 0.02136 0.02171 0.02419 0.02513 Eigenvalues --- 0.02531 0.02648 0.02729 0.02833 0.02924 Eigenvalues --- 0.03264 0.03551 0.03838 0.04259 0.04592 Eigenvalues --- 0.04951 0.05039 0.05218 0.05257 0.05458 Eigenvalues --- 0.07019 0.07114 0.08193 0.08848 0.11547 Eigenvalues --- 0.11814 0.12172 0.12220 0.12419 0.12937 Eigenvalues --- 0.13283 0.13902 0.14068 0.14342 0.14583 Eigenvalues --- 0.14708 0.15041 0.15536 0.15756 0.15993 Eigenvalues --- 0.16040 0.16062 0.16146 0.16686 0.16859 Eigenvalues --- 0.17094 0.18360 0.18929 0.19421 0.19676 Eigenvalues --- 0.19961 0.21668 0.22058 0.22755 0.23918 Eigenvalues --- 0.27928 0.31818 0.32529 0.33381 0.33602 Eigenvalues --- 0.33738 0.33781 0.33891 0.33930 0.33980 Eigenvalues --- 0.34039 0.34105 0.34163 0.34378 0.34429 Eigenvalues --- 0.34664 0.35111 0.35135 0.35141 0.35156 Eigenvalues --- 0.35226 0.35508 0.35872 0.37391 0.41460 Eigenvalues --- 0.41884 0.45386 0.46167 0.48188 0.60222 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.57744067D-04 EMin= 4.37453416D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03668035 RMS(Int)= 0.00059571 Iteration 2 RMS(Cart)= 0.00074722 RMS(Int)= 0.00005312 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00005312 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000196 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52652 0.00003 0.00000 0.00001 0.00001 2.52653 R2 2.84130 -0.00002 0.00000 -0.00011 -0.00011 2.84119 R3 2.05832 -0.00044 0.00000 -0.00040 -0.00040 2.05791 R4 2.86527 0.00038 0.00000 0.00121 0.00121 2.86648 R5 2.06987 0.00011 0.00000 -0.00025 -0.00025 2.06962 R6 2.08825 -0.00014 0.00000 -0.00051 -0.00051 2.08774 R7 2.92479 -0.00166 0.00000 -0.00060 -0.00060 2.92419 R8 3.63670 0.00110 0.00000 0.00207 0.00207 3.63877 R9 2.07542 0.00010 0.00000 -0.00003 -0.00003 2.07539 R10 2.06787 -0.00004 0.00000 -0.00033 -0.00033 2.06754 R11 2.07263 -0.00015 0.00000 0.00018 0.00018 2.07282 R12 3.57796 0.00005 0.00000 -0.00070 -0.00070 3.57727 R13 3.58913 0.00023 0.00000 0.00085 0.00085 3.58998 R14 3.58726 0.00004 0.00000 -0.00014 -0.00014 3.58712 R15 2.07201 0.00003 0.00000 -0.00006 -0.00006 2.07195 R16 2.06975 0.00009 0.00000 0.00018 0.00018 2.06993 R17 2.07165 0.00000 0.00000 -0.00002 -0.00002 2.07163 R18 2.07245 -0.00001 0.00000 0.00008 0.00008 2.07253 R19 2.07260 0.00004 0.00000 -0.00001 -0.00001 2.07260 R20 2.06914 -0.00030 0.00000 0.00014 0.00014 2.06927 R21 2.66209 0.00002 0.00000 0.00002 0.00002 2.66211 R22 2.65750 0.00000 0.00000 -0.00008 -0.00008 2.65743 R23 2.63653 0.00000 0.00000 0.00001 0.00001 2.63654 R24 2.05791 0.00001 0.00000 0.00001 0.00001 2.05792 R25 2.63923 -0.00001 0.00000 0.00001 0.00001 2.63924 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63618 0.00001 0.00000 -0.00002 -0.00002 2.63615 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63994 -0.00001 0.00000 0.00004 0.00004 2.63998 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05477 R31 2.05496 -0.00001 0.00000 0.00003 0.00003 2.05499 R32 2.07638 -0.00005 0.00000 -0.00012 -0.00012 2.07626 R33 2.07663 -0.00004 0.00000 -0.00007 -0.00007 2.07656 R34 2.07021 -0.00003 0.00000 -0.00004 -0.00004 2.07018 A1 2.17222 -0.00020 0.00000 -0.00018 -0.00018 2.17204 A2 2.09721 0.00026 0.00000 -0.00056 -0.00056 2.09665 A3 2.01375 -0.00006 0.00000 0.00073 0.00072 2.01448 A4 2.26363 0.00116 0.00000 -0.00059 -0.00077 2.26286 A5 2.03387 -0.00045 0.00000 0.00142 0.00124 2.03510 A6 1.98366 -0.00063 0.00000 0.00128 0.00110 1.98476 A7 1.86621 0.00015 0.00000 0.00439 0.00386 1.87008 A8 1.92043 -0.00137 0.00000 -0.01019 -0.01024 1.91018 A9 2.04321 0.00150 0.00000 0.00474 0.00462 2.04783 A10 1.89358 -0.00163 0.00000 -0.02977 -0.02975 1.86383 A11 1.79244 0.00124 0.00000 0.03344 0.03336 1.82579 A12 1.93737 0.00005 0.00000 -0.00283 -0.00274 1.93463 A13 1.93422 0.00024 0.00000 -0.00046 -0.00046 1.93376 A14 1.95158 0.00009 0.00000 0.00069 0.00069 1.95227 A15 1.94240 -0.00059 0.00000 0.00047 0.00047 1.94287 A16 1.88024 -0.00008 0.00000 0.00010 0.00010 1.88034 A17 1.86894 0.00015 0.00000 -0.00020 -0.00020 1.86874 A18 1.88307 0.00021 0.00000 -0.00065 -0.00065 1.88241 A19 1.93934 -0.00003 0.00000 -0.00355 -0.00355 1.93580 A20 1.94946 0.00044 0.00000 0.00441 0.00441 1.95387 A21 1.87276 -0.00020 0.00000 0.00179 0.00179 1.87455 A22 1.92619 -0.00011 0.00000 -0.00206 -0.00206 1.92414 A23 1.91285 0.00021 0.00000 0.00240 0.00240 1.91525 A24 1.86054 -0.00034 0.00000 -0.00281 -0.00281 1.85773 A25 1.94393 0.00019 0.00000 0.00044 0.00044 1.94438 A26 1.93198 -0.00016 0.00000 -0.00259 -0.00259 1.92939 A27 1.95262 -0.00005 0.00000 0.00099 0.00099 1.95362 A28 1.88041 -0.00001 0.00000 0.00046 0.00046 1.88087 A29 1.87969 -0.00005 0.00000 0.00034 0.00034 1.88003 A30 1.87189 0.00008 0.00000 0.00041 0.00041 1.87230 A31 1.91803 -0.00017 0.00000 -0.00257 -0.00257 1.91546 A32 1.93894 0.00006 0.00000 0.00187 0.00186 1.94080 A33 1.97643 0.00039 0.00000 0.00173 0.00173 1.97816 A34 1.87213 -0.00001 0.00000 -0.00003 -0.00003 1.87210 A35 1.88008 -0.00014 0.00000 -0.00168 -0.00168 1.87841 A36 1.87420 -0.00013 0.00000 0.00056 0.00056 1.87476 A37 2.10362 0.00004 0.00000 0.00007 0.00007 2.10369 A38 2.13389 -0.00002 0.00000 -0.00015 -0.00015 2.13374 A39 2.04561 -0.00002 0.00000 0.00008 0.00008 2.04569 A40 2.12290 0.00002 0.00000 -0.00007 -0.00007 2.12283 A41 2.09191 0.00001 0.00000 0.00001 0.00001 2.09191 A42 2.06838 -0.00002 0.00000 0.00006 0.00006 2.06844 A43 2.09377 -0.00001 0.00000 0.00002 0.00002 2.09378 A44 2.09385 0.00001 0.00000 0.00002 0.00002 2.09387 A45 2.09557 0.00000 0.00000 -0.00003 -0.00003 2.09553 A46 2.08721 0.00000 0.00000 0.00001 0.00001 2.08721 A47 2.09757 0.00000 0.00000 -0.00002 -0.00002 2.09754 A48 2.09841 0.00000 0.00000 0.00002 0.00002 2.09843 A49 2.09521 0.00001 0.00000 0.00000 0.00000 2.09521 A50 2.09558 0.00000 0.00000 -0.00001 -0.00001 2.09556 A51 2.09240 0.00000 0.00000 0.00001 0.00001 2.09241 A52 2.12168 0.00000 0.00000 -0.00003 -0.00003 2.12164 A53 2.09032 -0.00002 0.00000 -0.00012 -0.00012 2.09019 A54 2.07119 0.00001 0.00000 0.00016 0.00016 2.07135 A55 1.94494 0.00003 0.00000 0.00016 0.00016 1.94510 A56 1.94347 -0.00005 0.00000 0.00008 0.00008 1.94355 A57 1.94516 0.00004 0.00000 0.00012 0.00012 1.94527 A58 1.85885 0.00000 0.00000 -0.00015 -0.00015 1.85870 A59 1.88443 -0.00002 0.00000 -0.00006 -0.00006 1.88436 A60 1.88329 0.00000 0.00000 -0.00016 -0.00016 1.88313 D1 3.08639 0.00053 0.00000 0.01651 0.01650 3.10290 D2 0.01833 -0.00074 0.00000 -0.02188 -0.02187 -0.00355 D3 -0.05070 0.00038 0.00000 0.01922 0.01921 -0.03149 D4 -3.11877 -0.00089 0.00000 -0.01917 -0.01917 -3.13793 D5 2.12263 -0.00006 0.00000 0.00201 0.00201 2.12464 D6 -2.08774 -0.00008 0.00000 0.00198 0.00198 -2.08576 D7 0.01622 -0.00008 0.00000 0.00191 0.00191 0.01812 D8 -1.02327 0.00008 0.00000 -0.00058 -0.00058 -1.02385 D9 1.04955 0.00006 0.00000 -0.00061 -0.00061 1.04893 D10 -3.12968 0.00006 0.00000 -0.00069 -0.00069 -3.13037 D11 -1.65807 -0.00267 0.00000 0.00000 0.00000 -1.65807 D12 2.57195 -0.00008 0.00000 0.03840 0.03842 2.61036 D13 0.33909 -0.00016 0.00000 0.04781 0.04784 0.38693 D14 1.41171 -0.00142 0.00000 0.03750 0.03749 1.44920 D15 -0.64146 0.00117 0.00000 0.07590 0.07591 -0.56555 D16 -2.87431 0.00108 0.00000 0.08531 0.08533 -2.78899 D17 0.92955 -0.00089 0.00000 -0.00568 -0.00562 0.92394 D18 3.02764 -0.00077 0.00000 -0.00541 -0.00534 3.02231 D19 -1.14819 -0.00085 0.00000 -0.00544 -0.00537 -1.15356 D20 -1.10658 0.00063 0.00000 0.01187 0.01177 -1.09480 D21 0.99152 0.00076 0.00000 0.01215 0.01205 1.00357 D22 3.09887 0.00068 0.00000 0.01212 0.01202 3.11089 D23 -3.06362 0.00004 0.00000 -0.01006 -0.01003 -3.07365 D24 -0.96553 0.00016 0.00000 -0.00978 -0.00975 -0.97528 D25 1.14182 0.00008 0.00000 -0.00981 -0.00978 1.13204 D26 1.01933 -0.00099 0.00000 -0.03861 -0.03870 0.98064 D27 -1.13995 -0.00115 0.00000 -0.03654 -0.03662 -1.17656 D28 3.11016 -0.00087 0.00000 -0.03663 -0.03672 3.07344 D29 3.05723 0.00081 0.00000 -0.00784 -0.00776 3.04948 D30 0.89795 0.00064 0.00000 -0.00577 -0.00568 0.89228 D31 -1.13513 0.00093 0.00000 -0.00586 -0.00578 -1.14091 D32 -1.20532 -0.00040 0.00000 -0.02560 -0.02560 -1.23092 D33 2.91859 -0.00056 0.00000 -0.02352 -0.02352 2.89507 D34 0.88551 -0.00028 0.00000 -0.02362 -0.02362 0.86189 D35 3.13138 -0.00018 0.00000 0.00181 0.00180 3.13318 D36 -1.06012 -0.00018 0.00000 0.00095 0.00094 -1.05918 D37 1.02656 -0.00022 0.00000 0.00037 0.00037 1.02693 D38 -0.97932 0.00029 0.00000 0.00346 0.00347 -0.97585 D39 1.11237 0.00029 0.00000 0.00260 0.00261 1.11498 D40 -3.08413 0.00025 0.00000 0.00203 0.00203 -3.08211 D41 1.06458 -0.00006 0.00000 0.00026 0.00026 1.06484 D42 -3.12692 -0.00006 0.00000 -0.00060 -0.00060 -3.12752 D43 -1.04024 -0.00010 0.00000 -0.00117 -0.00118 -1.04142 D44 -3.00717 0.00020 0.00000 0.01796 0.01796 -2.98921 D45 -0.93812 0.00010 0.00000 0.01745 0.01745 -0.92067 D46 1.17270 0.00024 0.00000 0.02077 0.02078 1.19348 D47 1.10934 -0.00001 0.00000 0.02090 0.02090 1.13024 D48 -3.10480 -0.00010 0.00000 0.02039 0.02039 -3.08441 D49 -0.99398 0.00004 0.00000 0.02371 0.02371 -0.97026 D50 -0.96668 0.00000 0.00000 0.02080 0.02079 -0.94589 D51 1.10236 -0.00010 0.00000 0.02029 0.02029 1.12265 D52 -3.07000 0.00005 0.00000 0.02361 0.02361 -3.04639 D53 1.07473 0.00010 0.00000 -0.00101 -0.00102 1.07371 D54 -2.07936 0.00010 0.00000 -0.00142 -0.00142 -2.08078 D55 -3.10080 0.00007 0.00000 -0.00285 -0.00284 -3.10364 D56 0.02831 0.00007 0.00000 -0.00325 -0.00325 0.02506 D57 -1.01610 -0.00014 0.00000 -0.00562 -0.00562 -1.02172 D58 2.11301 -0.00014 0.00000 -0.00603 -0.00603 2.10698 D59 3.13103 0.00000 0.00000 -0.00045 -0.00045 3.13058 D60 -0.00983 0.00001 0.00000 -0.00087 -0.00087 -0.01070 D61 0.00132 0.00000 0.00000 -0.00006 -0.00006 0.00125 D62 -3.13955 0.00001 0.00000 -0.00048 -0.00048 -3.14003 D63 -3.12836 0.00000 0.00000 0.00055 0.00055 -3.12781 D64 0.01196 0.00000 0.00000 0.00056 0.00056 0.01252 D65 0.00113 0.00000 0.00000 0.00016 0.00016 0.00129 D66 3.14145 0.00000 0.00000 0.00017 0.00017 -3.14156 D67 -0.00271 0.00000 0.00000 -0.00003 -0.00003 -0.00273 D68 3.14080 0.00000 0.00000 -0.00015 -0.00015 3.14065 D69 3.13817 -0.00001 0.00000 0.00039 0.00039 3.13855 D70 -0.00151 0.00000 0.00000 0.00026 0.00026 -0.00125 D71 0.00162 0.00000 0.00000 0.00003 0.00003 0.00165 D72 -3.13974 0.00000 0.00000 -0.00002 -0.00002 -3.13976 D73 3.14130 0.00000 0.00000 0.00015 0.00015 3.14145 D74 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 D75 0.00078 0.00000 0.00000 0.00007 0.00007 0.00084 D76 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D77 -3.14105 0.00000 0.00000 0.00011 0.00011 -3.14094 D78 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D79 -0.00219 0.00000 0.00000 -0.00016 -0.00016 -0.00235 D80 3.14066 0.00000 0.00000 -0.00017 -0.00017 3.14049 D81 3.14000 0.00000 0.00000 -0.00008 -0.00008 3.13992 D82 -0.00033 0.00000 0.00000 -0.00009 -0.00009 -0.00042 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.150780 0.001800 NO RMS Displacement 0.036695 0.001200 NO Predicted change in Energy=-2.363818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537714 0.598993 0.490843 2 6 0 0.501873 -0.143455 0.885241 3 6 0 1.573824 0.161115 1.914349 4 1 0 2.438550 0.580653 1.369570 5 6 0 2.052972 -1.158509 2.565119 6 1 0 2.353680 -1.884792 1.798148 7 1 0 2.909446 -0.998793 3.226925 8 1 0 1.254559 -1.625115 3.155012 9 14 0 1.161115 1.477318 3.257864 10 6 0 -0.410789 1.008480 4.202739 11 1 0 -0.648654 1.748587 4.975929 12 1 0 -1.266226 0.950566 3.521061 13 1 0 -0.318246 0.032157 4.692654 14 6 0 0.988263 3.218100 2.517055 15 1 0 0.909226 3.957661 3.323054 16 1 0 1.867488 3.483008 1.917312 17 1 0 0.107909 3.331228 1.875781 18 6 0 2.632229 1.546767 4.455467 19 6 0 3.910890 1.920625 3.997457 20 6 0 5.005147 1.991843 4.860071 21 6 0 4.846211 1.691542 6.214737 22 6 0 3.590441 1.319664 6.695103 23 6 0 2.501108 1.248180 5.823382 24 1 0 1.532546 0.954895 6.221414 25 1 0 3.457863 1.084346 7.748358 26 1 0 5.696059 1.747552 6.890289 27 1 0 5.980455 2.282688 4.477366 28 1 0 4.060954 2.162541 2.946322 29 6 0 -1.510573 0.197859 -0.582992 30 1 0 -2.540278 0.166902 -0.200999 31 1 0 -1.507663 0.916423 -1.414357 32 1 0 -1.271774 -0.790261 -0.991269 33 1 0 -0.722155 1.569043 0.950091 34 1 0 0.635136 -1.107180 0.382317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336982 0.000000 3 C 2.583931 1.516874 0.000000 4 H 3.103328 2.123588 1.104784 0.000000 5 C 3.755408 2.501646 1.547415 2.145389 0.000000 6 H 4.029689 2.700896 2.192581 2.503858 1.098251 7 H 4.682091 3.465760 2.202755 2.483176 1.094095 8 H 3.905982 2.813132 2.198134 3.074908 1.096887 9 Si 3.363611 2.948025 1.925552 2.449797 2.867558 10 C 3.736571 3.628458 3.145385 4.040869 3.667119 11 H 4.631401 4.651588 4.102774 4.888837 4.643490 12 H 3.136328 3.357173 3.357178 4.300130 4.047111 13 H 4.245549 3.898696 3.363858 4.352432 3.400995 14 C 3.646075 3.768216 3.170378 3.221208 4.504512 15 H 4.625549 4.788322 4.103645 4.190360 5.296963 16 H 4.017133 4.010151 3.334850 3.008288 4.690175 17 H 3.130493 3.634529 3.492851 3.640576 4.941275 18 C 5.163822 4.487960 3.081807 3.239390 3.350743 19 C 5.816625 5.056452 3.591251 3.296831 3.870984 20 C 7.193989 6.374813 4.878813 4.556585 4.889464 21 C 7.933679 7.116461 5.616409 5.523273 5.407836 22 C 7.486913 6.740510 5.316445 5.498572 5.055880 23 C 6.171860 5.506254 4.161983 4.503993 4.075446 24 H 6.103448 5.544673 4.379794 4.949878 4.255093 25 H 8.298899 7.572830 6.199808 6.479324 5.819801 26 H 9.007331 8.161867 6.653538 6.515470 6.358016 27 H 7.823920 6.986014 5.521641 5.010031 5.560904 28 H 5.442592 4.715160 3.355069 2.760564 3.899575 29 C 1.503491 2.514387 3.968825 4.422059 4.944612 30 H 2.162316 3.245138 4.626075 5.237042 5.523230 31 H 2.161330 3.232604 4.598514 4.841032 5.728847 32 H 2.159983 2.661855 4.176740 4.606460 4.882359 33 H 1.089001 2.105968 2.860695 3.338103 4.212978 34 H 2.073254 1.095197 2.199280 2.660029 2.603367 6 7 8 9 10 6 H 0.000000 7 H 1.770670 0.000000 8 H 1.765384 1.770904 0.000000 9 Si 3.854447 3.031294 3.105544 0.000000 10 C 4.668551 4.000665 3.287391 1.893008 0.000000 11 H 5.684518 4.823608 4.280166 2.510099 1.096431 12 H 4.910337 4.617657 3.622497 2.497744 1.095359 13 H 4.380873 3.691776 2.754016 2.517066 1.096261 14 C 5.331107 4.687969 4.892304 1.899737 3.111479 15 H 6.208546 5.345705 5.595970 2.493952 3.348724 16 H 5.391091 4.784068 5.291551 2.513730 4.066573 17 H 5.679470 5.331349 5.245624 2.540940 3.328504 18 C 4.349084 2.840078 3.694591 1.898223 3.100578 19 C 4.662945 3.181134 4.509776 2.881801 4.421658 20 C 5.606598 4.000379 5.482383 4.196234 5.543595 21 C 6.205572 4.462733 5.767330 4.729579 5.670164 22 C 5.981495 4.226968 5.163363 4.212017 4.724252 23 C 5.102916 3.457921 4.114597 2.903440 3.341120 24 H 5.320090 3.831411 4.017032 3.032080 2.802583 25 H 6.740919 5.008352 5.770143 5.059052 5.248203 26 H 7.091919 5.359837 6.712235 5.816635 6.712878 27 H 6.140000 4.665064 6.273248 5.036054 6.522808 28 H 4.540263 3.376203 4.718660 2.995940 4.786118 29 C 4.993968 5.956846 4.994183 4.850475 4.976932 30 H 5.670702 6.542858 5.373539 5.232708 4.963455 31 H 5.751258 6.687331 5.913410 5.409864 5.723930 32 H 4.703484 5.942999 4.926559 5.395924 5.563675 33 H 4.702014 4.996627 4.355654 2.980091 3.315253 34 H 2.358528 3.643628 2.887868 3.901930 4.490613 11 12 13 14 15 11 H 0.000000 12 H 1.770558 0.000000 13 H 1.770748 1.764872 0.000000 14 C 3.299247 3.351486 4.073135 0.000000 15 H 3.168437 3.716775 4.334983 1.096736 0.000000 16 H 4.323694 4.336524 4.938455 1.096771 1.766260 17 H 3.562030 3.203551 4.358928 1.095013 1.768934 18 C 3.328033 4.052965 3.324997 3.041944 3.172303 19 C 4.666524 5.288714 4.683503 3.523745 3.689759 20 C 5.660217 6.496716 5.675113 4.809240 4.796189 21 C 5.633067 6.720627 5.633996 5.557607 5.384884 22 C 4.594503 5.813604 4.576605 5.275555 5.051600 23 C 3.299937 4.425162 3.272004 4.135346 4.015845 24 H 2.634162 3.889094 2.571767 4.374999 4.219670 25 H 4.999106 6.340738 4.970254 6.165903 5.859591 26 H 6.627228 7.775621 6.629030 6.591739 6.365808 27 H 6.669252 7.429903 6.692150 5.444245 5.464004 28 H 5.145005 5.493456 5.173549 3.277180 3.646611 29 C 5.835175 4.179656 5.411242 4.997632 5.937064 30 H 5.734157 4.011368 5.376190 5.398910 6.219958 31 H 6.501242 4.941438 6.284284 5.194551 6.126462 32 H 6.514713 4.836489 5.821732 5.786455 6.775906 33 H 4.030511 2.699707 4.065949 2.846102 3.741371 34 H 5.559208 4.207281 4.559170 4.836306 5.863077 16 17 18 19 20 16 H 0.000000 17 H 1.766602 0.000000 18 C 3.282696 4.026322 0.000000 19 C 3.308101 4.577550 1.408728 0.000000 20 C 4.552835 5.889217 2.447965 1.395197 0.000000 21 C 5.527206 6.630732 2.831555 2.417361 1.396625 22 C 5.520500 6.276965 2.446572 2.782290 2.412584 23 C 4.544592 5.064587 1.406250 2.402847 2.784101 24 H 5.002883 5.153743 2.162911 3.396342 3.871366 25 H 6.502613 7.124453 3.426169 3.869607 3.399977 26 H 6.511548 7.673378 3.918638 3.403713 2.158431 27 H 4.991107 6.508032 3.428218 2.155111 1.087327 28 H 2.759310 4.258926 2.167476 1.089002 2.140811 29 C 5.334325 4.299191 6.660964 7.303471 8.677552 30 H 5.908655 4.619401 7.095177 7.894310 9.267053 31 H 5.392496 4.389346 7.210469 7.723785 9.107231 32 H 6.047780 5.206743 7.097174 7.687411 9.020976 33 H 3.362296 2.156665 4.851809 5.556541 6.947567 34 H 4.994470 4.712522 5.255699 5.741725 6.982207 21 22 23 24 25 21 C 0.000000 22 C 1.394993 0.000000 23 C 2.418520 1.397016 0.000000 24 H 3.394565 2.142981 1.087454 0.000000 25 H 2.155967 1.087335 2.155865 2.460724 0.000000 26 H 1.087082 2.157501 3.405198 4.290750 2.487096 27 H 2.157410 3.399697 3.871411 4.958692 4.301033 28 H 3.394260 3.871070 3.398036 4.310160 4.958404 29 C 9.425970 8.958206 7.631408 7.492237 9.740770 30 H 9.901839 9.298968 7.929559 7.645666 10.000584 31 H 9.958694 9.587315 8.280409 8.218841 10.423051 32 H 9.773208 9.336661 8.051667 7.933005 10.112601 33 H 7.664085 7.187896 5.851610 5.766082 7.995244 34 H 7.719010 7.380696 6.215687 6.257200 8.187132 26 27 28 29 30 26 H 0.000000 27 H 2.487860 0.000000 28 H 4.289598 2.458254 0.000000 29 C 10.497000 9.277351 6.881711 0.000000 30 H 10.982807 9.948193 7.580532 1.098712 0.000000 31 H 11.025040 9.625538 7.181770 1.098868 1.760771 32 H 10.821743 9.588734 7.256835 1.095489 1.774764 33 H 8.747073 7.607624 5.216830 2.202746 2.568381 34 H 8.724456 7.538772 5.385298 2.690542 3.470849 31 32 33 34 31 H 0.000000 32 H 1.774097 0.000000 33 H 2.575567 3.104396 0.000000 34 H 3.451752 2.371388 3.053977 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2891714 0.3048526 0.2964891 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1428606006 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005626 0.011511 -0.006533 Rot= 1.000000 -0.000716 0.000382 -0.000104 Ang= -0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937312591 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507420 -0.000327061 0.000625208 2 6 0.000932858 0.000354659 -0.001224138 3 6 -0.000630126 0.000726315 0.000601882 4 1 0.000277665 -0.000763382 -0.000099267 5 6 0.000063892 -0.000021705 -0.000025151 6 1 0.000006903 0.000012202 -0.000006929 7 1 0.000005548 0.000005684 0.000003893 8 1 -0.000000964 0.000018056 -0.000011503 9 14 -0.000048377 0.000034616 -0.000020963 10 6 -0.000002637 -0.000001885 -0.000004812 11 1 -0.000010544 -0.000007584 0.000002779 12 1 0.000002909 -0.000003568 -0.000002734 13 1 0.000005228 -0.000010581 -0.000003945 14 6 -0.000007411 -0.000015805 -0.000018985 15 1 0.000005902 -0.000000761 0.000000247 16 1 -0.000004759 -0.000002186 0.000008883 17 1 -0.000041522 -0.000061484 -0.000017000 18 6 -0.000006203 -0.000036016 0.000013934 19 6 0.000003807 -0.000000608 0.000009548 20 6 -0.000000668 0.000000717 -0.000008141 21 6 -0.000001243 0.000005932 0.000002429 22 6 -0.000011655 -0.000003710 -0.000000120 23 6 -0.000003107 0.000001913 0.000012262 24 1 0.000006109 -0.000002253 0.000009964 25 1 0.000000375 -0.000007515 0.000001374 26 1 -0.000002030 0.000001670 0.000000936 27 1 -0.000003767 0.000009249 -0.000000414 28 1 -0.000004364 0.000018883 0.000000876 29 6 -0.000010815 0.000004821 0.000015721 30 1 0.000000987 -0.000004036 -0.000000280 31 1 -0.000005305 -0.000000880 -0.000001485 32 1 0.000008897 -0.000000073 -0.000006722 33 1 0.000054131 0.000088681 0.000075020 34 1 -0.000072297 -0.000012306 0.000067633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224138 RMS 0.000226937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617254 RMS 0.000091873 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 54 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.36D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 9.1892D-01 5.4360D-01 Trust test= 9.73D-01 RLast= 1.81D-01 DXMaxT set to 5.46D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00060 0.00123 0.00254 0.00290 Eigenvalues --- 0.00472 0.01027 0.01194 0.01985 0.02035 Eigenvalues --- 0.02086 0.02136 0.02171 0.02422 0.02514 Eigenvalues --- 0.02547 0.02649 0.02729 0.02834 0.02925 Eigenvalues --- 0.03267 0.03554 0.03860 0.04250 0.04599 Eigenvalues --- 0.04957 0.05035 0.05218 0.05256 0.05461 Eigenvalues --- 0.07018 0.07112 0.08196 0.08855 0.11561 Eigenvalues --- 0.11813 0.12171 0.12225 0.12412 0.12936 Eigenvalues --- 0.13284 0.13904 0.14067 0.14340 0.14594 Eigenvalues --- 0.14714 0.15049 0.15539 0.15753 0.15994 Eigenvalues --- 0.16039 0.16061 0.16146 0.16677 0.16856 Eigenvalues --- 0.17079 0.18361 0.18929 0.19402 0.19677 Eigenvalues --- 0.19956 0.21670 0.22058 0.22759 0.24208 Eigenvalues --- 0.28176 0.31824 0.32563 0.33388 0.33603 Eigenvalues --- 0.33740 0.33781 0.33892 0.33930 0.33980 Eigenvalues --- 0.34040 0.34105 0.34163 0.34379 0.34437 Eigenvalues --- 0.34665 0.35112 0.35136 0.35142 0.35162 Eigenvalues --- 0.35228 0.35512 0.35890 0.37596 0.41460 Eigenvalues --- 0.41884 0.45386 0.46167 0.48188 0.60223 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.35429361D-06 EMin= 4.37947081D-04 Quartic linear search produced a step of 0.00585. Iteration 1 RMS(Cart)= 0.00346949 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52653 0.00002 0.00000 0.00009 0.00009 2.52662 R2 2.84119 0.00000 0.00000 -0.00006 -0.00006 2.84113 R3 2.05791 0.00010 0.00000 0.00011 0.00011 2.05802 R4 2.86648 0.00000 0.00001 0.00034 0.00035 2.86682 R5 2.06962 -0.00003 0.00000 -0.00014 -0.00014 2.06948 R6 2.08774 -0.00003 0.00000 -0.00006 -0.00006 2.08768 R7 2.92419 0.00000 0.00000 -0.00006 -0.00006 2.92413 R8 3.63877 -0.00005 0.00001 -0.00006 -0.00005 3.63872 R9 2.07539 0.00000 0.00000 -0.00003 -0.00003 2.07536 R10 2.06754 0.00001 0.00000 0.00004 0.00003 2.06757 R11 2.07282 -0.00001 0.00000 0.00000 0.00000 2.07281 R12 3.57727 0.00000 0.00000 -0.00007 -0.00007 3.57720 R13 3.58998 -0.00005 0.00000 -0.00007 -0.00007 3.58991 R14 3.58712 0.00001 0.00000 -0.00005 -0.00005 3.58707 R15 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R16 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 R17 2.07163 0.00000 0.00000 0.00002 0.00002 2.07165 R18 2.07253 0.00000 0.00000 -0.00003 -0.00003 2.07250 R19 2.07260 0.00000 0.00000 -0.00002 -0.00002 2.07258 R20 2.06927 0.00004 0.00000 0.00002 0.00002 2.06930 R21 2.66211 0.00000 0.00000 0.00001 0.00001 2.66212 R22 2.65743 0.00002 0.00000 0.00003 0.00003 2.65745 R23 2.63654 -0.00001 0.00000 -0.00002 -0.00002 2.63652 R24 2.05792 0.00000 0.00000 0.00001 0.00001 2.05793 R25 2.63924 0.00000 0.00000 -0.00001 -0.00001 2.63923 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63615 0.00001 0.00000 0.00002 0.00002 2.63618 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63998 0.00000 0.00000 -0.00001 -0.00001 2.63997 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R32 2.07626 0.00000 0.00000 0.00002 0.00002 2.07628 R33 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 R34 2.07018 0.00000 0.00000 0.00002 0.00002 2.07020 A1 2.17204 0.00006 0.00000 0.00030 0.00029 2.17233 A2 2.09665 -0.00011 0.00000 -0.00053 -0.00053 2.09612 A3 2.01448 0.00005 0.00000 0.00023 0.00024 2.01471 A4 2.26286 -0.00038 0.00000 -0.00135 -0.00136 2.26150 A5 2.03510 0.00018 0.00001 0.00051 0.00052 2.03562 A6 1.98476 0.00021 0.00001 0.00095 0.00096 1.98572 A7 1.87008 0.00001 0.00002 0.00017 0.00019 1.87026 A8 1.91018 0.00008 -0.00006 0.00037 0.00031 1.91050 A9 2.04783 -0.00021 0.00003 -0.00090 -0.00087 2.04696 A10 1.86383 -0.00030 -0.00017 -0.00051 -0.00069 1.86315 A11 1.82579 0.00027 0.00020 0.00036 0.00055 1.82635 A12 1.93463 0.00011 -0.00002 0.00050 0.00048 1.93511 A13 1.93376 0.00000 0.00000 -0.00001 -0.00002 1.93374 A14 1.95227 0.00000 0.00000 -0.00009 -0.00008 1.95219 A15 1.94287 -0.00003 0.00000 -0.00007 -0.00007 1.94280 A16 1.88034 0.00000 0.00000 0.00008 0.00008 1.88042 A17 1.86874 0.00002 0.00000 0.00014 0.00014 1.86888 A18 1.88241 0.00001 0.00000 -0.00003 -0.00003 1.88238 A19 1.93580 0.00003 -0.00002 -0.00001 -0.00003 1.93576 A20 1.95387 -0.00009 0.00003 -0.00057 -0.00054 1.95333 A21 1.87455 0.00003 0.00001 0.00001 0.00002 1.87457 A22 1.92414 0.00001 -0.00001 0.00001 0.00000 1.92414 A23 1.91525 -0.00003 0.00001 0.00013 0.00014 1.91539 A24 1.85773 0.00005 -0.00002 0.00046 0.00044 1.85817 A25 1.94438 0.00001 0.00000 0.00016 0.00016 1.94454 A26 1.92939 -0.00001 -0.00002 -0.00012 -0.00014 1.92925 A27 1.95362 -0.00001 0.00001 -0.00004 -0.00004 1.95358 A28 1.88087 0.00000 0.00000 -0.00002 -0.00002 1.88085 A29 1.88003 0.00000 0.00000 0.00002 0.00003 1.88006 A30 1.87230 0.00000 0.00000 0.00000 0.00001 1.87231 A31 1.91546 0.00003 -0.00002 0.00041 0.00040 1.91586 A32 1.94080 0.00001 0.00001 0.00024 0.00025 1.94105 A33 1.97816 -0.00009 0.00001 -0.00080 -0.00079 1.97737 A34 1.87210 -0.00001 0.00000 0.00007 0.00007 1.87217 A35 1.87841 0.00004 -0.00001 0.00008 0.00007 1.87847 A36 1.87476 0.00003 0.00000 0.00003 0.00003 1.87480 A37 2.10369 -0.00004 0.00000 -0.00027 -0.00027 2.10342 A38 2.13374 0.00004 0.00000 0.00028 0.00028 2.13402 A39 2.04569 0.00000 0.00000 -0.00002 -0.00002 2.04567 A40 2.12283 0.00001 0.00000 0.00005 0.00004 2.12287 A41 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A42 2.06844 0.00000 0.00000 -0.00005 -0.00005 2.06840 A43 2.09378 0.00000 0.00000 -0.00003 -0.00003 2.09376 A44 2.09387 0.00000 0.00000 -0.00004 -0.00004 2.09383 A45 2.09553 0.00001 0.00000 0.00007 0.00007 2.09560 A46 2.08721 0.00000 0.00000 0.00000 0.00000 2.08721 A47 2.09754 0.00000 0.00000 0.00001 0.00001 2.09755 A48 2.09843 0.00000 0.00000 -0.00001 -0.00001 2.09842 A49 2.09521 0.00000 0.00000 0.00003 0.00003 2.09524 A50 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A51 2.09241 0.00000 0.00000 -0.00002 -0.00002 2.09239 A52 2.12164 -0.00001 0.00000 -0.00002 -0.00002 2.12162 A53 2.09019 0.00002 0.00000 0.00006 0.00006 2.09025 A54 2.07135 -0.00001 0.00000 -0.00004 -0.00003 2.07132 A55 1.94510 0.00000 0.00000 -0.00013 -0.00013 1.94497 A56 1.94355 0.00001 0.00000 0.00022 0.00022 1.94376 A57 1.94527 0.00000 0.00000 0.00004 0.00004 1.94531 A58 1.85870 0.00000 0.00000 -0.00003 -0.00003 1.85867 A59 1.88436 0.00000 0.00000 -0.00006 -0.00006 1.88430 A60 1.88313 0.00000 0.00000 -0.00004 -0.00004 1.88309 D1 3.10290 0.00022 0.00010 0.00294 0.00304 3.10593 D2 -0.00355 -0.00017 -0.00013 -0.00164 -0.00177 -0.00532 D3 -0.03149 0.00021 0.00011 0.00320 0.00331 -0.02817 D4 -3.13793 -0.00018 -0.00011 -0.00138 -0.00149 -3.13942 D5 2.12464 -0.00001 0.00001 -0.00098 -0.00097 2.12367 D6 -2.08576 -0.00001 0.00001 -0.00097 -0.00096 -2.08672 D7 0.01812 0.00000 0.00001 -0.00084 -0.00083 0.01729 D8 -1.02385 0.00000 0.00000 -0.00124 -0.00124 -1.02509 D9 1.04893 0.00000 0.00000 -0.00122 -0.00123 1.04770 D10 -3.13037 0.00000 0.00000 -0.00109 -0.00110 -3.13147 D11 -1.65807 -0.00062 0.00000 0.00000 0.00000 -1.65807 D12 2.61036 -0.00032 0.00022 0.00032 0.00055 2.61091 D13 0.38693 -0.00038 0.00028 0.00003 0.00031 0.38724 D14 1.44920 -0.00023 0.00022 0.00447 0.00469 1.45389 D15 -0.56555 0.00006 0.00044 0.00479 0.00524 -0.56032 D16 -2.78899 0.00000 0.00050 0.00450 0.00500 -2.78399 D17 0.92394 0.00000 -0.00003 0.00090 0.00087 0.92481 D18 3.02231 0.00001 -0.00003 0.00093 0.00090 3.02321 D19 -1.15356 0.00001 -0.00003 0.00078 0.00075 -1.15280 D20 -1.09480 0.00010 0.00007 0.00079 0.00086 -1.09394 D21 1.00357 0.00011 0.00007 0.00083 0.00089 1.00446 D22 3.11089 0.00010 0.00007 0.00068 0.00075 3.11163 D23 -3.07365 -0.00011 -0.00006 0.00041 0.00035 -3.07330 D24 -0.97528 -0.00011 -0.00006 0.00044 0.00038 -0.97490 D25 1.13204 -0.00011 -0.00006 0.00029 0.00023 1.13227 D26 0.98064 -0.00001 -0.00023 0.00161 0.00139 0.98203 D27 -1.17656 0.00003 -0.00021 0.00201 0.00180 -1.17476 D28 3.07344 0.00000 -0.00021 0.00177 0.00155 3.07499 D29 3.04948 0.00009 -0.00005 0.00157 0.00152 3.05100 D30 0.89228 0.00013 -0.00003 0.00197 0.00193 0.89421 D31 -1.14091 0.00009 -0.00003 0.00172 0.00168 -1.13922 D32 -1.23092 -0.00006 -0.00015 0.00139 0.00124 -1.22968 D33 2.89507 -0.00002 -0.00014 0.00179 0.00165 2.89672 D34 0.86189 -0.00005 -0.00014 0.00154 0.00141 0.86329 D35 3.13318 0.00005 0.00001 0.00023 0.00024 3.13342 D36 -1.05918 0.00004 0.00001 0.00023 0.00024 -1.05894 D37 1.02693 0.00004 0.00000 0.00012 0.00013 1.02705 D38 -0.97585 -0.00005 0.00002 -0.00049 -0.00047 -0.97633 D39 1.11498 -0.00005 0.00002 -0.00050 -0.00048 1.11450 D40 -3.08211 -0.00005 0.00001 -0.00060 -0.00059 -3.08270 D41 1.06484 0.00001 0.00000 0.00015 0.00015 1.06499 D42 -3.12752 0.00001 0.00000 0.00014 0.00014 -3.12738 D43 -1.04142 0.00000 -0.00001 0.00004 0.00003 -1.04138 D44 -2.98921 -0.00002 0.00011 0.00520 0.00531 -2.98390 D45 -0.92067 -0.00001 0.00010 0.00570 0.00580 -0.91487 D46 1.19348 -0.00002 0.00012 0.00535 0.00547 1.19895 D47 1.13024 0.00001 0.00012 0.00561 0.00574 1.13597 D48 -3.08441 0.00002 0.00012 0.00611 0.00623 -3.07818 D49 -0.97026 0.00000 0.00014 0.00576 0.00590 -0.96437 D50 -0.94589 0.00000 0.00012 0.00519 0.00531 -0.94058 D51 1.12265 0.00001 0.00012 0.00569 0.00581 1.12845 D52 -3.04639 0.00000 0.00014 0.00533 0.00547 -3.04092 D53 1.07371 -0.00003 -0.00001 0.00226 0.00226 1.07597 D54 -2.08078 -0.00004 -0.00001 0.00197 0.00196 -2.07882 D55 -3.10364 0.00001 -0.00002 0.00233 0.00231 -3.10133 D56 0.02506 0.00000 -0.00002 0.00203 0.00201 0.02707 D57 -1.02172 0.00004 -0.00003 0.00267 0.00264 -1.01908 D58 2.10698 0.00003 -0.00004 0.00238 0.00235 2.10933 D59 3.13058 0.00000 0.00000 -0.00015 -0.00016 3.13043 D60 -0.01070 0.00000 -0.00001 0.00013 0.00012 -0.01058 D61 0.00125 0.00000 0.00000 0.00012 0.00012 0.00137 D62 -3.14003 0.00001 0.00000 0.00040 0.00040 -3.13963 D63 -3.12781 0.00000 0.00000 0.00011 0.00011 -3.12770 D64 0.01252 0.00000 0.00000 0.00003 0.00004 0.01255 D65 0.00129 0.00000 0.00000 -0.00018 -0.00018 0.00111 D66 -3.14156 0.00000 0.00000 -0.00025 -0.00025 3.14137 D67 -0.00273 0.00000 0.00000 -0.00003 -0.00003 -0.00276 D68 3.14065 0.00000 0.00000 0.00011 0.00011 3.14076 D69 3.13855 -0.00001 0.00000 -0.00030 -0.00030 3.13825 D70 -0.00125 0.00000 0.00000 -0.00017 -0.00017 -0.00142 D71 0.00165 0.00000 0.00000 -0.00002 -0.00002 0.00163 D72 -3.13976 0.00000 0.00000 0.00002 0.00002 -3.13974 D73 3.14145 0.00000 0.00000 -0.00016 -0.00016 3.14129 D74 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D75 0.00084 0.00000 0.00000 -0.00003 -0.00003 0.00081 D76 -3.14143 0.00000 0.00000 0.00003 0.00003 -3.14140 D77 -3.14094 0.00000 0.00000 -0.00007 -0.00007 -3.14101 D78 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D79 -0.00235 0.00000 0.00000 0.00013 0.00013 -0.00221 D80 3.14049 0.00000 0.00000 0.00021 0.00021 3.14070 D81 3.13992 0.00000 0.00000 0.00008 0.00008 3.14000 D82 -0.00042 0.00000 0.00000 0.00015 0.00015 -0.00027 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.014521 0.001800 NO RMS Displacement 0.003472 0.001200 NO Predicted change in Energy=-1.681247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534516 0.601205 0.490563 2 6 0 0.503213 -0.144049 0.884719 3 6 0 1.574910 0.159093 1.914784 4 1 0 2.440756 0.577333 1.370853 5 6 0 2.052486 -1.160966 2.565754 6 1 0 2.353905 -1.887108 1.798953 7 1 0 2.908100 -1.001802 3.228834 8 1 0 1.253003 -1.627264 3.154441 9 14 0 1.161328 1.475828 3.257473 10 6 0 -0.410831 1.007022 4.201865 11 1 0 -0.649505 1.747464 4.974493 12 1 0 -1.265822 0.948368 3.519689 13 1 0 -0.318157 0.030997 4.692368 14 6 0 0.987853 3.215684 2.514726 15 1 0 0.913725 3.956951 3.319603 16 1 0 1.864369 3.478258 1.910027 17 1 0 0.104404 3.328452 1.877640 18 6 0 2.632013 1.546451 4.455493 19 6 0 3.909978 1.923203 3.997894 20 6 0 5.004106 1.995631 4.860553 21 6 0 4.845730 1.693680 6.214914 22 6 0 3.590641 1.318980 6.694904 23 6 0 2.501421 1.246365 5.823145 24 1 0 1.533390 0.951063 6.220976 25 1 0 3.458495 1.082385 7.747929 26 1 0 5.695454 1.750631 6.890539 27 1 0 5.978813 2.288826 4.478104 28 1 0 4.059553 2.166733 2.947055 29 6 0 -1.510457 0.201886 -0.581108 30 1 0 -2.539502 0.174214 -0.197065 31 1 0 -1.507201 0.919570 -1.413225 32 1 0 -1.275316 -0.787332 -0.988881 33 1 0 -0.714470 1.572721 0.948626 34 1 0 0.632003 -1.109844 0.384773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337028 0.000000 3 C 2.583321 1.517058 0.000000 4 H 3.102858 2.123863 1.104751 0.000000 5 C 3.755561 2.502049 1.547384 2.144813 0.000000 6 H 4.030702 2.701692 2.192530 2.502855 1.098235 7 H 4.681812 3.466136 2.202680 2.482774 1.094113 8 H 3.906090 2.813139 2.198054 3.074441 1.096886 9 Si 3.361047 2.947385 1.925527 2.450217 2.867982 10 C 3.735472 3.628209 3.145297 4.041140 3.666738 11 H 4.629553 4.651111 4.102775 4.889288 4.643462 12 H 3.135432 3.356476 3.356849 4.300452 4.046042 13 H 4.245834 3.899164 3.363790 4.352303 3.400472 14 C 3.640102 3.765581 3.169750 3.221842 4.504565 15 H 4.621894 4.787002 4.102976 4.189424 5.296994 16 H 4.005866 4.003138 3.331766 3.006376 4.689111 17 H 3.125713 3.633622 3.494082 3.644727 4.942003 18 C 5.161498 4.487762 3.081790 3.238946 3.352174 19 C 5.813999 5.056822 3.592210 3.297169 3.874713 20 C 7.191493 6.375228 4.879530 4.556351 4.893084 21 C 7.931504 7.116579 5.616435 5.522233 5.409953 22 C 7.485050 6.740247 5.315831 5.497071 5.056277 23 C 6.170055 5.505828 4.161235 4.502687 4.075216 24 H 6.102152 5.544022 4.378611 4.948402 4.253325 25 H 8.297291 7.572417 6.198866 6.477497 5.819315 26 H 9.005188 8.162050 6.653572 6.514340 6.360219 27 H 7.821253 6.986665 5.522746 5.010195 5.565446 28 H 5.439734 4.715984 3.357031 2.762446 3.904778 29 C 1.503462 2.514595 3.968728 4.423031 4.945166 30 H 2.162203 3.244943 4.624772 5.236778 5.522882 31 H 2.161454 3.233202 4.599280 4.842993 5.729945 32 H 2.159994 2.662208 4.177413 4.608671 4.883574 33 H 1.089058 2.105739 2.858858 3.335345 4.212386 34 H 2.073559 1.095122 2.200047 2.662801 2.603279 6 7 8 9 10 6 H 0.000000 7 H 1.770723 0.000000 8 H 1.765461 1.770898 0.000000 9 Si 3.854719 3.031614 3.106155 0.000000 10 C 4.668377 3.999684 3.287082 1.892971 0.000000 11 H 5.684597 4.823105 4.280294 2.510191 1.096436 12 H 4.909510 4.616210 3.621018 2.497605 1.095361 13 H 4.380741 3.690168 2.753832 2.517009 1.096269 14 C 5.330752 4.688762 4.892206 1.899701 3.111421 15 H 6.208021 5.345560 5.596949 2.494222 3.351853 16 H 5.388797 4.785349 5.290433 2.513883 4.066457 17 H 5.680538 5.332686 5.244866 2.540323 3.325136 18 C 4.350158 2.841569 3.696873 1.898198 3.100679 19 C 4.666388 3.186043 4.514060 2.881570 4.421582 20 C 5.610047 4.005041 5.486980 4.196070 5.543714 21 C 6.207411 4.465055 5.770862 4.729561 5.670565 22 C 5.981543 4.226764 5.165247 4.212137 4.724864 23 C 5.102406 3.456892 4.115613 2.903649 3.341713 24 H 5.318153 3.828371 4.016220 3.032517 2.803558 25 H 6.740054 5.006895 5.771180 5.059246 5.248994 26 H 7.093895 5.362212 6.715949 5.816614 6.713318 27 H 6.144610 4.670994 6.278623 5.035779 6.522797 28 H 4.545438 3.383025 4.723785 2.995567 4.785793 29 C 4.996187 5.957195 4.993679 4.847274 4.973355 30 H 5.672615 6.541877 5.372244 5.227252 4.957358 31 H 5.753578 6.688442 5.913430 5.407947 5.721793 32 H 4.706673 5.944416 4.925952 5.393574 5.559756 33 H 4.701957 4.995051 4.356200 2.976371 3.315989 34 H 2.359871 3.644307 2.885208 3.901062 4.487630 11 12 13 14 15 11 H 0.000000 12 H 1.770553 0.000000 13 H 1.770776 1.764884 0.000000 14 C 3.299555 3.351078 4.073084 0.000000 15 H 3.172409 3.720488 4.337641 1.096722 0.000000 16 H 4.325062 4.334681 4.938466 1.096762 1.766289 17 H 3.557865 3.199788 4.355968 1.095024 1.768974 18 C 3.328382 4.052969 3.325088 3.042396 3.170689 19 C 4.666210 5.288468 4.684001 3.522656 3.684256 20 C 5.660202 6.496667 5.675787 4.808505 4.790879 21 C 5.633751 6.720923 5.634571 5.557976 5.381997 22 C 4.595895 5.814171 4.576872 5.276919 5.051478 23 C 3.301461 4.425702 3.271971 4.136996 4.016936 24 H 2.636855 3.890058 2.571262 4.377488 4.223424 25 H 5.000994 6.341542 4.970410 6.167775 5.860807 26 H 6.627952 7.775965 6.629677 6.592088 6.362733 27 H 6.668888 7.429679 6.692946 5.442756 5.457094 28 H 5.144076 5.492900 5.174150 3.274530 3.638669 29 C 5.830502 4.175358 5.409282 4.990864 5.932345 30 H 5.726449 4.004476 5.372284 5.389488 6.212956 31 H 6.497999 4.938900 6.283443 5.189050 6.122600 32 H 6.509889 4.831143 5.819141 5.781119 6.772235 33 H 4.030182 2.702623 4.068118 2.837235 3.735921 34 H 5.556258 4.203056 4.556281 4.834617 5.862168 16 17 18 19 20 16 H 0.000000 17 H 1.766626 0.000000 18 C 3.286420 4.026122 0.000000 19 C 3.310876 4.577400 1.408735 0.000000 20 C 4.556504 5.889079 2.447991 1.395185 0.000000 21 C 5.532205 6.630581 2.831569 2.417331 1.396622 22 C 5.526079 6.276771 2.446564 2.782252 2.412589 23 C 4.549690 5.064364 1.406264 2.402849 2.784137 24 H 5.008048 5.153498 2.162959 3.396369 3.871401 25 H 6.508652 7.124257 3.426159 3.869570 3.399982 26 H 6.516703 7.673234 3.918649 3.403689 2.158433 27 H 4.993837 6.507834 3.428221 2.155077 1.087328 28 H 2.759413 4.258690 2.167489 1.089010 2.140777 29 C 5.322577 4.292859 6.658473 7.301460 8.675755 30 H 5.894966 4.609106 7.090408 7.890021 9.262995 31 H 5.381299 4.385178 7.208878 7.722262 9.105785 32 H 6.037926 5.201947 7.096124 7.687796 9.021746 33 H 3.347503 2.148538 4.847449 5.550352 6.941480 34 H 4.989570 4.712270 5.256111 5.744488 6.985117 21 22 23 24 25 21 C 0.000000 22 C 1.395005 0.000000 23 C 2.418545 1.397010 0.000000 24 H 3.394571 2.142954 1.087454 0.000000 25 H 2.155977 1.087337 2.155846 2.460663 0.000000 26 H 1.087080 2.157507 3.405211 4.290735 2.487098 27 H 2.157449 3.399731 3.871449 4.958729 4.301076 28 H 3.394224 3.871038 3.398051 4.310210 4.958374 29 C 9.424038 8.955973 7.628930 7.489634 9.738513 30 H 9.897672 9.294535 7.924856 7.640889 9.996183 31 H 9.957283 9.585890 8.278943 8.217494 10.421679 32 H 9.773295 9.335665 8.050054 7.930503 10.111215 33 H 7.659260 7.184573 5.848881 5.765155 7.992784 34 H 7.720479 7.380412 6.214687 6.254686 8.186024 26 27 28 29 30 26 H 0.000000 27 H 2.487929 0.000000 28 H 4.289566 2.458164 0.000000 29 C 10.495203 9.275781 6.879940 0.000000 30 H 10.978785 9.944368 7.576487 1.098721 0.000000 31 H 11.023675 9.624085 7.180266 1.098862 1.760751 32 H 10.822114 9.590258 7.258025 1.095501 1.774742 33 H 8.742147 7.600662 5.209403 2.202923 2.568884 34 H 8.726159 7.542856 5.389745 2.691412 3.470704 31 32 33 34 31 H 0.000000 32 H 1.774078 0.000000 33 H 2.575532 3.104566 0.000000 34 H 3.453623 2.372511 3.054026 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2891944 0.3048971 0.2966215 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1984740749 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001074 -0.000060 -0.000542 Rot= 1.000000 -0.000053 0.000032 -0.000098 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937314347 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451797 -0.000311433 0.000555370 2 6 0.000730909 0.000347099 -0.000886492 3 6 -0.000568811 0.000669785 0.000408644 4 1 0.000277450 -0.000682848 -0.000091109 5 6 0.000002881 -0.000006894 0.000011457 6 1 0.000006445 0.000005057 -0.000004149 7 1 0.000004917 0.000003671 -0.000004403 8 1 0.000004620 -0.000002711 -0.000007697 9 14 0.000006659 -0.000000793 -0.000007097 10 6 -0.000012188 -0.000011768 -0.000000253 11 1 0.000001946 -0.000008513 0.000000111 12 1 0.000004787 -0.000005938 0.000000171 13 1 0.000002607 -0.000004158 -0.000001910 14 6 -0.000005697 0.000004226 0.000001291 15 1 -0.000004607 -0.000004259 0.000005371 16 1 -0.000003560 0.000001365 0.000004144 17 1 -0.000010713 -0.000003258 0.000005701 18 6 0.000002917 -0.000005435 0.000011113 19 6 0.000002386 0.000004753 -0.000004912 20 6 -0.000001471 0.000005038 -0.000000818 21 6 -0.000004948 -0.000000220 0.000002028 22 6 -0.000004044 -0.000003148 0.000003279 23 6 -0.000003981 -0.000004010 -0.000001013 24 1 0.000000708 -0.000006287 0.000002106 25 1 0.000001470 -0.000004652 0.000000971 26 1 -0.000000901 0.000001202 0.000002119 27 1 -0.000001676 0.000005466 0.000005433 28 1 -0.000007947 0.000006167 0.000005917 29 6 -0.000002931 -0.000004071 -0.000007095 30 1 0.000002645 -0.000002210 -0.000001169 31 1 0.000000766 0.000003173 0.000000274 32 1 0.000008008 0.000002252 -0.000000947 33 1 0.000013536 0.000002697 -0.000000893 34 1 0.000009618 0.000010653 -0.000005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886492 RMS 0.000186382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581318 RMS 0.000070229 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 54 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.76D-06 DEPred=-1.68D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 9.1892D-01 6.4635D-02 Trust test= 1.04D+00 RLast= 2.15D-02 DXMaxT set to 5.46D-01 ITU= 1 1 0 Eigenvalues --- 0.00044 0.00058 0.00123 0.00253 0.00290 Eigenvalues --- 0.00472 0.01028 0.01194 0.01987 0.02035 Eigenvalues --- 0.02087 0.02136 0.02171 0.02426 0.02515 Eigenvalues --- 0.02579 0.02652 0.02729 0.02836 0.02926 Eigenvalues --- 0.03259 0.03553 0.03850 0.04252 0.04598 Eigenvalues --- 0.04956 0.05040 0.05220 0.05256 0.05461 Eigenvalues --- 0.07017 0.07112 0.08197 0.08843 0.11561 Eigenvalues --- 0.11809 0.12174 0.12225 0.12410 0.12941 Eigenvalues --- 0.13280 0.13873 0.14064 0.14340 0.14603 Eigenvalues --- 0.14725 0.15073 0.15531 0.15754 0.15994 Eigenvalues --- 0.16039 0.16062 0.16139 0.16681 0.16856 Eigenvalues --- 0.17098 0.18418 0.18932 0.19416 0.19677 Eigenvalues --- 0.19943 0.21677 0.22060 0.22769 0.23986 Eigenvalues --- 0.27936 0.31823 0.32599 0.33395 0.33603 Eigenvalues --- 0.33740 0.33781 0.33897 0.33930 0.33979 Eigenvalues --- 0.34039 0.34106 0.34162 0.34378 0.34427 Eigenvalues --- 0.34665 0.35110 0.35135 0.35141 0.35152 Eigenvalues --- 0.35226 0.35515 0.35868 0.37675 0.41460 Eigenvalues --- 0.41884 0.45384 0.46168 0.48188 0.60224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.31255287D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04570 -0.04570 Iteration 1 RMS(Cart)= 0.00092837 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52662 0.00000 0.00000 0.00000 0.00000 2.52662 R2 2.84113 0.00000 0.00000 0.00001 0.00001 2.84114 R3 2.05802 0.00000 0.00000 -0.00002 -0.00002 2.05801 R4 2.86682 0.00001 0.00002 0.00003 0.00005 2.86687 R5 2.06948 -0.00001 -0.00001 -0.00001 -0.00002 2.06946 R6 2.08768 0.00000 0.00000 0.00000 -0.00001 2.08767 R7 2.92413 0.00001 0.00000 0.00005 0.00005 2.92418 R8 3.63872 -0.00001 0.00000 -0.00003 -0.00003 3.63869 R9 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 R10 2.06757 0.00000 0.00000 0.00000 0.00000 2.06758 R11 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 R12 3.57720 0.00000 0.00000 0.00002 0.00002 3.57721 R13 3.58991 0.00000 0.00000 0.00003 0.00003 3.58994 R14 3.58707 0.00001 0.00000 0.00002 0.00002 3.58709 R15 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R16 2.06993 0.00000 0.00000 -0.00001 -0.00001 2.06992 R17 2.07165 0.00000 0.00000 -0.00001 -0.00001 2.07164 R18 2.07250 0.00000 0.00000 -0.00001 -0.00001 2.07250 R19 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 R20 2.06930 0.00000 0.00000 0.00001 0.00002 2.06931 R21 2.66212 0.00000 0.00000 0.00000 0.00000 2.66212 R22 2.65745 0.00000 0.00000 0.00001 0.00001 2.65747 R23 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R24 2.05793 0.00000 0.00000 -0.00002 -0.00001 2.05792 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63618 0.00000 0.00000 0.00001 0.00001 2.63618 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63997 0.00000 0.00000 -0.00001 -0.00001 2.63996 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R32 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R33 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R34 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 A1 2.17233 -0.00001 0.00001 -0.00005 -0.00004 2.17229 A2 2.09612 -0.00001 -0.00002 -0.00003 -0.00006 2.09606 A3 2.01471 0.00001 0.00001 0.00009 0.00010 2.01481 A4 2.26150 -0.00001 -0.00006 0.00003 -0.00003 2.26147 A5 2.03562 0.00001 0.00002 0.00001 0.00003 2.03565 A6 1.98572 0.00000 0.00004 -0.00004 0.00001 1.98572 A7 1.87026 0.00000 0.00001 0.00002 0.00002 1.87029 A8 1.91050 -0.00006 0.00001 0.00001 0.00002 1.91052 A9 2.04696 0.00005 -0.00004 -0.00002 -0.00006 2.04690 A10 1.86315 -0.00020 -0.00003 0.00009 0.00006 1.86320 A11 1.82635 0.00020 0.00003 0.00006 0.00009 1.82643 A12 1.93511 0.00000 0.00002 -0.00013 -0.00011 1.93500 A13 1.93374 0.00000 0.00000 0.00001 0.00001 1.93375 A14 1.95219 0.00000 0.00000 0.00000 -0.00001 1.95218 A15 1.94280 0.00000 0.00000 -0.00001 -0.00001 1.94279 A16 1.88042 0.00000 0.00000 -0.00002 -0.00001 1.88041 A17 1.86888 0.00000 0.00001 -0.00001 -0.00001 1.86887 A18 1.88238 0.00000 0.00000 0.00003 0.00003 1.88241 A19 1.93576 0.00000 0.00000 -0.00003 -0.00003 1.93573 A20 1.95333 0.00000 -0.00002 0.00006 0.00004 1.95337 A21 1.87457 0.00000 0.00000 0.00004 0.00004 1.87461 A22 1.92414 0.00000 0.00000 -0.00011 -0.00011 1.92403 A23 1.91539 0.00000 0.00001 -0.00003 -0.00002 1.91537 A24 1.85817 0.00000 0.00002 0.00007 0.00009 1.85827 A25 1.94454 0.00000 0.00001 -0.00008 -0.00007 1.94447 A26 1.92925 0.00000 -0.00001 0.00000 -0.00001 1.92924 A27 1.95358 0.00000 0.00000 0.00005 0.00005 1.95363 A28 1.88085 0.00000 0.00000 0.00003 0.00002 1.88087 A29 1.88006 0.00000 0.00000 -0.00001 -0.00001 1.88005 A30 1.87231 0.00000 0.00000 0.00002 0.00002 1.87233 A31 1.91586 0.00000 0.00002 -0.00003 -0.00001 1.91585 A32 1.94105 0.00000 0.00001 0.00013 0.00014 1.94119 A33 1.97737 -0.00001 -0.00004 -0.00011 -0.00015 1.97722 A34 1.87217 0.00000 0.00000 0.00004 0.00004 1.87222 A35 1.87847 0.00000 0.00000 -0.00004 -0.00004 1.87843 A36 1.87480 0.00000 0.00000 0.00001 0.00001 1.87481 A37 2.10342 -0.00001 -0.00001 -0.00001 -0.00003 2.10340 A38 2.13402 0.00000 0.00001 0.00000 0.00001 2.13403 A39 2.04567 0.00000 0.00000 0.00002 0.00002 2.04569 A40 2.12287 0.00000 0.00000 -0.00001 -0.00001 2.12287 A41 2.09191 0.00000 0.00000 -0.00003 -0.00003 2.09189 A42 2.06840 0.00001 0.00000 0.00004 0.00004 2.06843 A43 2.09376 0.00000 0.00000 -0.00001 -0.00001 2.09375 A44 2.09383 0.00000 0.00000 0.00002 0.00002 2.09385 A45 2.09560 0.00000 0.00000 -0.00001 -0.00001 2.09559 A46 2.08721 0.00000 0.00000 0.00002 0.00002 2.08722 A47 2.09755 0.00000 0.00000 -0.00001 -0.00001 2.09755 A48 2.09842 0.00000 0.00000 -0.00001 -0.00001 2.09842 A49 2.09524 0.00000 0.00000 -0.00001 -0.00001 2.09523 A50 2.09556 0.00000 0.00000 -0.00001 -0.00001 2.09555 A51 2.09239 0.00000 0.00000 0.00002 0.00002 2.09241 A52 2.12162 0.00000 0.00000 -0.00001 -0.00001 2.12161 A53 2.09025 0.00000 0.00000 0.00002 0.00002 2.09027 A54 2.07132 0.00000 0.00000 -0.00001 -0.00001 2.07130 A55 1.94497 0.00000 -0.00001 0.00000 0.00000 1.94497 A56 1.94376 0.00000 0.00001 0.00001 0.00002 1.94378 A57 1.94531 -0.00001 0.00000 -0.00005 -0.00005 1.94526 A58 1.85867 0.00000 0.00000 0.00002 0.00002 1.85868 A59 1.88430 0.00000 0.00000 0.00001 0.00001 1.88431 A60 1.88309 0.00000 0.00000 0.00002 0.00002 1.88312 D1 3.10593 0.00015 0.00014 0.00004 0.00018 3.10611 D2 -0.00532 -0.00015 -0.00008 0.00014 0.00005 -0.00526 D3 -0.02817 0.00016 0.00015 0.00019 0.00034 -0.02783 D4 -3.13942 -0.00014 -0.00007 0.00029 0.00022 -3.13920 D5 2.12367 0.00000 -0.00004 -0.00011 -0.00016 2.12352 D6 -2.08672 0.00000 -0.00004 -0.00008 -0.00013 -2.08684 D7 0.01729 0.00000 -0.00004 -0.00009 -0.00013 0.01717 D8 -1.02509 0.00000 -0.00006 -0.00026 -0.00031 -1.02541 D9 1.04770 0.00000 -0.00006 -0.00023 -0.00029 1.04742 D10 -3.13147 0.00000 -0.00005 -0.00024 -0.00029 -3.13176 D11 -1.65807 -0.00058 0.00000 0.00000 0.00000 -1.65806 D12 2.61091 -0.00031 0.00003 -0.00012 -0.00009 2.61082 D13 0.38724 -0.00030 0.00001 0.00008 0.00009 0.38733 D14 1.45389 -0.00029 0.00021 -0.00010 0.00012 1.45401 D15 -0.56032 -0.00002 0.00024 -0.00021 0.00003 -0.56029 D16 -2.78399 -0.00001 0.00023 -0.00002 0.00021 -2.78378 D17 0.92481 -0.00005 0.00004 0.00030 0.00034 0.92515 D18 3.02321 -0.00005 0.00004 0.00028 0.00033 3.02353 D19 -1.15280 -0.00005 0.00003 0.00032 0.00035 -1.15245 D20 -1.09394 0.00009 0.00004 0.00023 0.00027 -1.09367 D21 1.00446 0.00009 0.00004 0.00021 0.00026 1.00472 D22 3.11163 0.00009 0.00003 0.00025 0.00028 3.11191 D23 -3.07330 -0.00003 0.00002 0.00018 0.00019 -3.07311 D24 -0.97490 -0.00003 0.00002 0.00016 0.00018 -0.97472 D25 1.13227 -0.00003 0.00001 0.00019 0.00020 1.13247 D26 0.98203 -0.00007 0.00006 0.00020 0.00027 0.98229 D27 -1.17476 -0.00007 0.00008 0.00032 0.00041 -1.17435 D28 3.07499 -0.00007 0.00007 0.00018 0.00025 3.07524 D29 3.05100 0.00010 0.00007 0.00025 0.00032 3.05132 D30 0.89421 0.00010 0.00009 0.00038 0.00046 0.89467 D31 -1.13922 0.00010 0.00008 0.00023 0.00030 -1.13892 D32 -1.22968 -0.00003 0.00006 0.00033 0.00038 -1.22929 D33 2.89672 -0.00003 0.00008 0.00045 0.00053 2.89725 D34 0.86329 -0.00003 0.00006 0.00030 0.00037 0.86366 D35 3.13342 0.00000 0.00001 0.00016 0.00018 3.13360 D36 -1.05894 0.00000 0.00001 0.00014 0.00015 -1.05879 D37 1.02705 0.00000 0.00001 0.00020 0.00020 1.02726 D38 -0.97633 0.00000 -0.00002 0.00014 0.00012 -0.97620 D39 1.11450 0.00000 -0.00002 0.00012 0.00010 1.11460 D40 -3.08270 0.00000 -0.00003 0.00018 0.00015 -3.08255 D41 1.06499 0.00000 0.00001 0.00015 0.00016 1.06514 D42 -3.12738 0.00000 0.00001 0.00013 0.00014 -3.12724 D43 -1.04138 0.00000 0.00000 0.00018 0.00019 -1.04120 D44 -2.98390 0.00000 0.00024 0.00178 0.00202 -2.98188 D45 -0.91487 0.00000 0.00027 0.00189 0.00215 -0.91271 D46 1.19895 0.00000 0.00025 0.00192 0.00217 1.20112 D47 1.13597 0.00000 0.00026 0.00185 0.00211 1.13808 D48 -3.07818 0.00000 0.00028 0.00196 0.00225 -3.07593 D49 -0.96437 0.00000 0.00027 0.00200 0.00227 -0.96210 D50 -0.94058 0.00000 0.00024 0.00190 0.00215 -0.93843 D51 1.12845 0.00000 0.00027 0.00201 0.00228 1.13073 D52 -3.04092 0.00000 0.00025 0.00205 0.00230 -3.03862 D53 1.07597 0.00000 0.00010 0.00092 0.00103 1.07699 D54 -2.07882 0.00000 0.00009 0.00089 0.00098 -2.07784 D55 -3.10133 0.00000 0.00011 0.00090 0.00100 -3.10033 D56 0.02707 0.00000 0.00009 0.00086 0.00095 0.02802 D57 -1.01908 0.00000 0.00012 0.00079 0.00091 -1.01817 D58 2.10933 0.00000 0.00011 0.00075 0.00086 2.11019 D59 3.13043 0.00000 -0.00001 0.00000 0.00000 3.13042 D60 -0.01058 0.00000 0.00001 0.00004 0.00005 -0.01053 D61 0.00137 0.00000 0.00001 0.00004 0.00005 0.00142 D62 -3.13963 0.00000 0.00002 0.00008 0.00010 -3.13953 D63 -3.12770 0.00000 0.00001 0.00001 0.00002 -3.12769 D64 0.01255 0.00000 0.00000 -0.00001 -0.00001 0.01254 D65 0.00111 0.00000 -0.00001 -0.00003 -0.00003 0.00108 D66 3.14137 0.00000 -0.00001 -0.00005 -0.00006 3.14131 D67 -0.00276 0.00000 0.00000 -0.00003 -0.00003 -0.00279 D68 3.14076 0.00000 0.00001 -0.00002 -0.00002 3.14074 D69 3.13825 0.00000 -0.00001 -0.00006 -0.00008 3.13817 D70 -0.00142 0.00000 -0.00001 -0.00006 -0.00007 -0.00148 D71 0.00163 0.00000 0.00000 -0.00001 -0.00001 0.00162 D72 -3.13974 0.00000 0.00000 0.00000 0.00001 -3.13973 D73 3.14129 0.00000 -0.00001 -0.00001 -0.00002 3.14127 D74 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D75 0.00081 0.00000 0.00000 0.00002 0.00002 0.00083 D76 -3.14140 0.00000 0.00000 0.00003 0.00003 -3.14138 D77 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14100 D78 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00003 D79 -0.00221 0.00000 0.00001 0.00000 0.00000 -0.00221 D80 3.14070 0.00000 0.00001 0.00002 0.00003 3.14073 D81 3.14000 0.00000 0.00000 -0.00001 -0.00001 3.13999 D82 -0.00027 0.00000 0.00001 0.00002 0.00002 -0.00025 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004293 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-2.469449D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534170 0.601430 0.490358 2 6 0 0.503228 -0.144169 0.884733 3 6 0 1.574910 0.158744 1.914920 4 1 0 2.440989 0.576602 1.371074 5 6 0 2.051867 -1.161382 2.566267 6 1 0 2.353442 -1.887698 1.799694 7 1 0 2.907238 -1.002355 3.229696 8 1 0 1.251994 -1.627401 3.154643 9 14 0 1.161451 1.475707 3.257401 10 6 0 -0.410736 1.007111 4.201868 11 1 0 -0.649407 1.747804 4.974255 12 1 0 -1.265692 0.948256 3.519672 13 1 0 -0.318085 0.031251 4.692693 14 6 0 0.987829 3.215460 2.514411 15 1 0 0.915849 3.957039 3.319190 16 1 0 1.863227 3.477253 1.907755 17 1 0 0.103083 3.328580 1.879175 18 6 0 2.632121 1.546443 4.455449 19 6 0 3.909843 1.924236 3.998033 20 6 0 5.003957 1.996775 4.860702 21 6 0 4.845786 1.693919 6.214886 22 6 0 3.590926 1.318215 6.694702 23 6 0 2.501726 1.245483 5.822935 24 1 0 1.533875 0.949418 6.220640 25 1 0 3.458965 1.080941 7.747598 26 1 0 5.695497 1.750957 6.890520 27 1 0 5.978488 2.290767 4.478419 28 1 0 4.059191 2.168544 2.947350 29 6 0 -1.510229 0.202200 -0.581247 30 1 0 -2.539281 0.174898 -0.197197 31 1 0 -1.506755 0.919707 -1.413515 32 1 0 -1.275348 -0.787176 -0.988784 33 1 0 -0.713579 1.573194 0.948089 34 1 0 0.631673 -1.110122 0.385026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337029 0.000000 3 C 2.583325 1.517084 0.000000 4 H 3.102878 2.123901 1.104747 0.000000 5 C 3.755595 2.502111 1.547408 2.144875 0.000000 6 H 4.030934 2.701914 2.192558 2.502829 1.098233 7 H 4.681815 3.466208 2.202699 2.482936 1.094115 8 H 3.905955 2.813026 2.198067 3.074484 1.096885 9 Si 3.360955 2.947339 1.925512 2.450273 2.867881 10 C 3.735655 3.628245 3.145258 4.041172 3.666329 11 H 4.629555 4.651055 4.102709 4.889291 4.643129 12 H 3.135627 3.356393 3.356721 4.300475 4.045460 13 H 4.246341 3.899472 3.363882 4.352361 3.400107 14 C 3.639563 3.765341 3.169790 3.222183 4.504621 15 H 4.622224 4.787143 4.102850 4.189100 5.296759 16 H 4.003359 4.001357 3.331018 3.005929 4.688939 17 H 3.126060 3.634420 3.495055 3.646553 4.942631 18 C 5.161434 4.487802 3.081832 3.238903 3.352315 19 C 5.814022 5.057268 3.592803 3.297660 3.875959 20 C 7.191505 6.375619 4.879995 4.556665 4.894202 21 C 7.931436 7.116663 5.616502 5.522133 5.410281 22 C 7.484924 6.740043 5.315544 5.496668 5.055796 23 C 6.169915 5.505539 4.160838 4.502239 4.074464 24 H 6.101970 5.543470 4.377907 4.947740 4.251850 25 H 8.297143 7.572066 6.198406 6.476935 5.818429 26 H 9.005124 8.162147 6.653644 6.514232 6.360576 27 H 7.821331 6.987272 5.523455 5.010774 5.567047 28 H 5.439818 4.716767 3.358103 2.763603 3.906785 29 C 1.503467 2.514574 3.968731 4.423106 4.945173 30 H 2.162205 3.244879 4.624702 5.236786 5.522773 31 H 2.161470 3.233235 4.599370 4.843175 5.730042 32 H 2.159962 2.662116 4.177348 4.608686 4.883522 33 H 1.089050 2.105699 2.858778 3.335178 4.212374 34 H 2.073571 1.095112 2.200067 2.662884 2.603342 6 7 8 9 10 6 H 0.000000 7 H 1.770714 0.000000 8 H 1.765454 1.770918 0.000000 9 Si 3.854639 3.031391 3.106129 0.000000 10 C 4.668088 3.999003 3.286641 1.892980 0.000000 11 H 5.684348 4.822508 4.279991 2.510145 1.096435 12 H 4.909082 4.615443 3.620220 2.497601 1.095356 13 H 4.380509 3.689364 2.753520 2.517050 1.096264 14 C 5.330848 4.688894 4.892135 1.899715 3.111318 15 H 6.207776 5.345019 5.596967 2.494222 3.352763 16 H 5.388384 4.785852 5.290163 2.514004 4.066382 17 H 5.681547 5.333309 5.244860 2.540233 3.323873 18 C 4.350175 2.841572 3.697314 1.898208 3.100671 19 C 4.667538 3.187553 4.515484 2.881558 4.421547 20 C 5.611072 4.006394 5.488399 4.196062 5.543681 21 C 6.207549 4.465335 5.771620 4.729551 5.670535 22 C 5.980832 4.225960 5.165199 4.212148 4.724861 23 C 5.101497 3.455735 4.115225 2.903671 3.341723 24 H 5.316547 3.826393 4.014946 3.032567 2.803619 25 H 6.738884 5.005593 5.770708 5.059277 5.249023 26 H 7.094058 5.362532 6.716756 5.816605 6.713289 27 H 6.146226 4.672959 6.280460 5.035778 6.522764 28 H 4.547503 3.385456 4.725730 2.995505 4.785707 29 C 4.996450 5.957203 4.993415 4.847155 4.973425 30 H 5.672796 6.541719 5.371859 5.227023 4.957324 31 H 5.753899 6.688577 5.913249 5.407949 5.722012 32 H 4.706897 5.944401 4.925588 5.393396 5.559667 33 H 4.702087 4.994948 4.356164 2.976266 3.316511 34 H 2.360169 3.644442 2.884987 3.900989 4.487491 11 12 13 14 15 11 H 0.000000 12 H 1.770563 0.000000 13 H 1.770764 1.764889 0.000000 14 C 3.299301 3.350988 4.073022 0.000000 15 H 3.173324 3.721839 4.338307 1.096718 0.000000 16 H 4.325244 4.334078 4.938514 1.096762 1.766314 17 H 3.555926 3.198549 4.354955 1.095032 1.768952 18 C 3.328382 4.052956 3.325027 3.042523 3.169803 19 C 4.665929 5.288433 4.684156 3.522295 3.681999 20 C 5.659982 6.496633 5.675882 4.808280 4.788687 21 C 5.633756 6.720889 5.634456 5.558096 5.380629 22 C 4.596184 5.814157 4.576536 5.277356 5.051090 23 C 3.301851 4.425697 3.271565 4.137514 4.016999 24 H 2.637729 3.890090 2.570488 4.378270 4.224470 25 H 5.001485 6.341557 4.969949 6.168382 5.860903 26 H 6.627963 7.775931 6.629555 6.592211 6.361308 27 H 6.668557 7.429649 6.693143 5.442340 5.454410 28 H 5.143564 5.492816 5.174435 3.273642 3.635599 29 C 5.830395 4.175397 5.409702 4.990303 5.932797 30 H 5.726218 4.004401 5.372650 5.388723 6.213492 31 H 6.498030 4.939156 6.283952 5.188644 6.123143 32 H 6.509667 4.830942 5.819395 5.780609 6.772559 33 H 4.030461 2.703409 4.068914 2.836404 3.736291 34 H 5.556071 4.202727 4.556398 4.834437 5.862268 16 17 18 19 20 16 H 0.000000 17 H 1.766642 0.000000 18 C 3.287852 4.026069 0.000000 19 C 3.312063 4.577462 1.408734 0.000000 20 C 4.558058 5.889123 2.447986 1.395186 0.000000 21 C 5.534195 6.630515 2.831550 2.417327 1.396623 22 C 5.528223 6.276616 2.446558 2.782265 2.412604 23 C 4.551605 5.064190 1.406270 2.402867 2.784150 24 H 5.009929 5.153241 2.162979 3.396391 3.871415 25 H 6.510949 7.124058 3.426165 3.869584 3.399989 26 H 6.518769 7.673172 3.918632 3.403685 2.158430 27 H 4.995142 6.507957 3.428224 2.155089 1.087328 28 H 2.759662 4.258810 2.167465 1.089002 2.140795 29 C 5.319897 4.293100 6.658406 7.301534 8.675824 30 H 5.892236 4.608592 7.090250 7.889952 9.262938 31 H 5.378536 4.385893 7.208872 7.722270 9.105780 32 H 6.035391 5.202376 7.096039 7.688063 9.022003 33 H 3.344596 2.148310 4.847267 5.549902 6.941050 34 H 4.987929 4.713169 5.256184 5.745219 6.985796 21 22 23 24 25 21 C 0.000000 22 C 1.395009 0.000000 23 C 2.418540 1.397006 0.000000 24 H 3.394564 2.142943 1.087455 0.000000 25 H 2.155973 1.087337 2.155854 2.460664 0.000000 26 H 1.087081 2.157506 3.405205 4.290723 2.487083 27 H 2.157443 3.399738 3.871462 4.958743 4.301070 28 H 3.394229 3.871044 3.398048 4.310210 4.958380 29 C 9.423989 8.955820 7.628747 7.489364 9.738313 30 H 9.897547 9.294347 7.924638 7.640623 9.995981 31 H 9.957242 9.585841 8.278904 8.217459 10.421629 32 H 9.773279 9.335377 8.049690 7.929899 10.110784 33 H 7.658998 7.184521 5.848906 5.765409 7.992857 34 H 7.720664 7.380109 6.214244 6.253804 8.185462 26 27 28 29 30 26 H 0.000000 27 H 2.487913 0.000000 28 H 4.289577 2.458214 0.000000 29 C 10.495164 9.275949 6.880112 0.000000 30 H 10.978674 9.944380 7.576452 1.098721 0.000000 31 H 11.023630 9.624114 7.180284 1.098861 1.760760 32 H 10.822119 9.590735 7.258563 1.095501 1.774746 33 H 8.741873 7.600125 5.208725 2.202986 2.569066 34 H 8.726371 7.543895 5.391014 2.691397 3.470621 31 32 33 34 31 H 0.000000 32 H 1.774090 0.000000 33 H 2.575528 3.104579 0.000000 34 H 3.453669 2.372420 3.054002 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2891941 0.3048803 0.2966378 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1980424315 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000139 0.000018 -0.000075 Rot= 1.000000 -0.000010 0.000000 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937314375 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438368 -0.000314513 0.000543914 2 6 0.000739272 0.000345528 -0.000867317 3 6 -0.000579396 0.000663318 0.000405216 4 1 0.000280301 -0.000683434 -0.000086143 5 6 0.000002444 -0.000000383 -0.000003132 6 1 0.000005626 0.000004627 -0.000005968 7 1 0.000004149 0.000003792 -0.000004169 8 1 0.000005752 -0.000000647 -0.000006041 9 14 -0.000000022 0.000000601 -0.000000297 10 6 -0.000004277 -0.000007877 0.000002014 11 1 -0.000000627 -0.000008448 0.000001163 12 1 0.000002184 -0.000006183 -0.000001869 13 1 0.000002268 -0.000006885 -0.000001861 14 6 -0.000005429 0.000001830 0.000003103 15 1 -0.000005202 -0.000002569 0.000005480 16 1 -0.000004238 0.000003275 0.000005244 17 1 -0.000005750 -0.000001589 0.000004536 18 6 -0.000001335 -0.000001314 0.000007537 19 6 -0.000000397 0.000002282 0.000000529 20 6 -0.000002598 0.000004393 0.000001077 21 6 -0.000003806 -0.000000395 0.000002729 22 6 0.000001935 -0.000002618 0.000001893 23 6 -0.000003802 -0.000003611 -0.000003112 24 1 -0.000000105 -0.000006419 -0.000001027 25 1 0.000000082 -0.000004903 0.000000264 26 1 -0.000001200 0.000001352 0.000001822 27 1 -0.000002209 0.000006120 0.000004273 28 1 -0.000003744 0.000005857 0.000002269 29 6 0.000002078 0.000000311 -0.000003088 30 1 0.000002260 -0.000001767 -0.000001976 31 1 0.000000355 0.000002560 0.000000132 32 1 0.000004721 0.000002519 -0.000002992 33 1 0.000001546 0.000001644 0.000001557 34 1 0.000007531 0.000003547 -0.000005760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867317 RMS 0.000185221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581926 RMS 0.000070222 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 54 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.75D-08 DEPred=-2.47D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.18D-03 DXMaxT set to 5.46D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00043 0.00054 0.00123 0.00253 0.00290 Eigenvalues --- 0.00472 0.01036 0.01195 0.01987 0.02037 Eigenvalues --- 0.02084 0.02136 0.02171 0.02424 0.02514 Eigenvalues --- 0.02533 0.02647 0.02728 0.02841 0.02933 Eigenvalues --- 0.03217 0.03553 0.03857 0.04250 0.04608 Eigenvalues --- 0.04958 0.05042 0.05201 0.05260 0.05460 Eigenvalues --- 0.07018 0.07109 0.08197 0.08843 0.11557 Eigenvalues --- 0.11810 0.12157 0.12226 0.12427 0.12943 Eigenvalues --- 0.13225 0.13637 0.14057 0.14352 0.14584 Eigenvalues --- 0.14706 0.15072 0.15478 0.15741 0.15989 Eigenvalues --- 0.16039 0.16065 0.16154 0.16680 0.16824 Eigenvalues --- 0.17069 0.18436 0.18929 0.19425 0.19677 Eigenvalues --- 0.19920 0.21671 0.22057 0.22761 0.24131 Eigenvalues --- 0.28154 0.31824 0.32626 0.33398 0.33602 Eigenvalues --- 0.33741 0.33773 0.33895 0.33930 0.33976 Eigenvalues --- 0.34037 0.34098 0.34164 0.34381 0.34445 Eigenvalues --- 0.34666 0.35105 0.35137 0.35142 0.35157 Eigenvalues --- 0.35225 0.35526 0.35894 0.37653 0.41467 Eigenvalues --- 0.41883 0.45404 0.46170 0.48216 0.60228 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.77869866D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13380 -0.13713 0.00334 Iteration 1 RMS(Cart)= 0.00028245 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52662 0.00000 0.00000 0.00000 0.00000 2.52662 R2 2.84114 0.00000 0.00000 0.00000 0.00000 2.84114 R3 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R4 2.86687 0.00000 0.00001 -0.00001 -0.00001 2.86687 R5 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R6 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 R7 2.92418 0.00000 0.00001 0.00000 0.00001 2.92418 R8 3.63869 0.00000 0.00000 0.00001 0.00000 3.63869 R9 2.07536 0.00000 0.00000 0.00000 0.00000 2.07536 R10 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R11 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 R12 3.57721 0.00000 0.00000 0.00001 0.00001 3.57722 R13 3.58994 0.00000 0.00000 0.00000 0.00001 3.58995 R14 3.58709 0.00000 0.00000 0.00000 0.00000 3.58710 R15 2.07196 0.00000 0.00000 0.00000 0.00000 2.07196 R16 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R17 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R18 2.07250 0.00000 0.00000 0.00000 0.00000 2.07249 R19 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 R20 2.06931 0.00000 0.00000 0.00000 0.00000 2.06931 R21 2.66212 0.00000 0.00000 0.00000 0.00000 2.66213 R22 2.65747 0.00000 0.00000 -0.00001 -0.00001 2.65746 R23 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R24 2.05792 0.00000 0.00000 0.00000 0.00000 2.05791 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63618 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63996 0.00000 0.00000 0.00001 0.00001 2.63996 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R32 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R33 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R34 2.07020 0.00000 0.00000 0.00000 0.00000 2.07020 A1 2.17229 0.00000 -0.00001 0.00000 -0.00001 2.17228 A2 2.09606 0.00000 -0.00001 -0.00001 -0.00001 2.09605 A3 2.01481 0.00000 0.00001 0.00001 0.00002 2.01483 A4 2.26147 0.00000 0.00000 0.00000 0.00000 2.26146 A5 2.03565 0.00001 0.00000 0.00001 0.00001 2.03566 A6 1.98572 0.00000 0.00000 -0.00001 -0.00001 1.98572 A7 1.87029 0.00000 0.00000 0.00003 0.00003 1.87031 A8 1.91052 -0.00007 0.00000 -0.00002 -0.00001 1.91051 A9 2.04690 0.00006 -0.00001 0.00000 0.00000 2.04690 A10 1.86320 -0.00021 0.00001 -0.00001 0.00000 1.86320 A11 1.82643 0.00019 0.00001 -0.00001 0.00000 1.82643 A12 1.93500 0.00001 -0.00002 0.00001 -0.00001 1.93499 A13 1.93375 0.00000 0.00000 -0.00001 0.00000 1.93375 A14 1.95218 0.00000 0.00000 -0.00001 -0.00001 1.95217 A15 1.94279 0.00000 0.00000 0.00000 0.00000 1.94279 A16 1.88041 0.00000 0.00000 0.00001 0.00000 1.88041 A17 1.86887 0.00000 0.00000 0.00000 0.00000 1.86887 A18 1.88241 0.00000 0.00000 0.00000 0.00001 1.88242 A19 1.93573 0.00000 0.00000 -0.00002 -0.00002 1.93571 A20 1.95337 0.00000 0.00001 -0.00002 -0.00001 1.95335 A21 1.87461 0.00000 0.00001 0.00000 0.00001 1.87462 A22 1.92403 0.00000 -0.00002 0.00001 -0.00001 1.92402 A23 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A24 1.85827 0.00000 0.00001 0.00002 0.00003 1.85830 A25 1.94447 0.00000 -0.00001 0.00001 0.00000 1.94446 A26 1.92924 0.00000 0.00000 -0.00003 -0.00003 1.92921 A27 1.95363 0.00000 0.00001 0.00000 0.00001 1.95363 A28 1.88087 0.00000 0.00000 0.00002 0.00002 1.88089 A29 1.88005 0.00000 0.00000 0.00000 0.00000 1.88005 A30 1.87233 0.00000 0.00000 0.00000 0.00001 1.87234 A31 1.91585 0.00000 0.00000 0.00001 0.00001 1.91586 A32 1.94119 0.00000 0.00002 0.00000 0.00002 1.94121 A33 1.97722 0.00000 -0.00002 -0.00002 -0.00004 1.97719 A34 1.87222 0.00000 0.00001 -0.00001 0.00000 1.87222 A35 1.87843 0.00000 -0.00001 0.00001 0.00000 1.87844 A36 1.87481 0.00000 0.00000 0.00000 0.00000 1.87482 A37 2.10340 0.00000 0.00000 -0.00001 -0.00001 2.10338 A38 2.13403 0.00000 0.00000 0.00000 0.00000 2.13404 A39 2.04569 0.00000 0.00000 0.00001 0.00001 2.04570 A40 2.12287 0.00000 0.00000 0.00000 -0.00001 2.12286 A41 2.09189 0.00000 0.00000 0.00000 -0.00001 2.09188 A42 2.06843 0.00000 0.00001 0.00001 0.00001 2.06845 A43 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A44 2.09385 0.00000 0.00000 0.00001 0.00001 2.09386 A45 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A46 2.08722 0.00000 0.00000 0.00000 0.00001 2.08723 A47 2.09755 0.00000 0.00000 -0.00001 -0.00001 2.09754 A48 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A49 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A50 2.09555 0.00000 0.00000 0.00000 -0.00001 2.09554 A51 2.09241 0.00000 0.00000 0.00000 0.00001 2.09241 A52 2.12161 0.00000 0.00000 0.00000 -0.00001 2.12160 A53 2.09027 0.00000 0.00000 -0.00001 0.00000 2.09027 A54 2.07130 0.00000 0.00000 0.00001 0.00001 2.07131 A55 1.94497 0.00000 0.00000 0.00000 0.00000 1.94497 A56 1.94378 0.00000 0.00000 0.00000 0.00000 1.94378 A57 1.94526 0.00000 -0.00001 -0.00001 -0.00001 1.94525 A58 1.85868 0.00000 0.00000 0.00000 0.00000 1.85869 A59 1.88431 0.00000 0.00000 0.00000 0.00000 1.88431 A60 1.88312 0.00000 0.00000 0.00000 0.00001 1.88312 D1 3.10611 0.00015 0.00001 -0.00002 0.00000 3.10611 D2 -0.00526 -0.00015 0.00001 0.00003 0.00004 -0.00522 D3 -0.02783 0.00015 0.00003 -0.00001 0.00002 -0.02781 D4 -3.13920 -0.00015 0.00003 0.00003 0.00007 -3.13914 D5 2.12352 0.00000 -0.00002 -0.00001 -0.00003 2.12349 D6 -2.08684 0.00000 -0.00001 -0.00001 -0.00002 -2.08687 D7 0.01717 0.00000 -0.00001 -0.00001 -0.00002 0.01714 D8 -1.02541 0.00000 -0.00004 -0.00001 -0.00005 -1.02546 D9 1.04742 0.00000 -0.00003 -0.00001 -0.00005 1.04737 D10 -3.13176 0.00000 -0.00003 -0.00001 -0.00005 -3.13180 D11 -1.65806 -0.00058 0.00000 0.00000 0.00000 -1.65806 D12 2.61082 -0.00030 -0.00001 0.00001 -0.00001 2.61082 D13 0.38733 -0.00030 0.00001 0.00001 0.00002 0.38735 D14 1.45401 -0.00029 0.00000 -0.00004 -0.00004 1.45397 D15 -0.56029 -0.00001 -0.00001 -0.00003 -0.00005 -0.56034 D16 -2.78378 -0.00001 0.00001 -0.00003 -0.00002 -2.78380 D17 0.92515 -0.00006 0.00004 -0.00001 0.00004 0.92518 D18 3.02353 -0.00006 0.00004 -0.00001 0.00003 3.02357 D19 -1.15245 -0.00006 0.00004 0.00000 0.00004 -1.15241 D20 -1.09367 0.00009 0.00003 -0.00002 0.00001 -1.09366 D21 1.00472 0.00009 0.00003 -0.00002 0.00001 1.00473 D22 3.11191 0.00009 0.00003 -0.00002 0.00002 3.11193 D23 -3.07311 -0.00003 0.00002 -0.00001 0.00001 -3.07310 D24 -0.97472 -0.00003 0.00002 -0.00001 0.00001 -0.97471 D25 1.13247 -0.00003 0.00003 -0.00001 0.00002 1.13249 D26 0.98229 -0.00007 0.00003 -0.00004 0.00000 0.98229 D27 -1.17435 -0.00007 0.00005 -0.00002 0.00002 -1.17433 D28 3.07524 -0.00007 0.00003 -0.00004 -0.00001 3.07523 D29 3.05132 0.00010 0.00004 -0.00001 0.00003 3.05135 D30 0.89467 0.00010 0.00006 0.00000 0.00006 0.89473 D31 -1.13892 0.00010 0.00004 -0.00001 0.00002 -1.13889 D32 -1.22929 -0.00003 0.00005 -0.00002 0.00002 -1.22927 D33 2.89725 -0.00003 0.00006 -0.00001 0.00005 2.89730 D34 0.86366 -0.00003 0.00004 -0.00002 0.00002 0.86368 D35 3.13360 0.00000 0.00002 -0.00005 -0.00002 3.13358 D36 -1.05879 0.00000 0.00002 -0.00004 -0.00002 -1.05881 D37 1.02726 0.00000 0.00003 -0.00006 -0.00003 1.02723 D38 -0.97620 0.00000 0.00002 -0.00007 -0.00006 -0.97626 D39 1.11460 0.00000 0.00002 -0.00007 -0.00005 1.11454 D40 -3.08255 0.00000 0.00002 -0.00008 -0.00006 -3.08261 D41 1.06514 0.00000 0.00002 -0.00004 -0.00002 1.06512 D42 -3.12724 0.00000 0.00002 -0.00004 -0.00002 -3.12726 D43 -1.04120 0.00000 0.00002 -0.00005 -0.00003 -1.04123 D44 -2.98188 0.00000 0.00025 -0.00006 0.00019 -2.98169 D45 -0.91271 0.00000 0.00027 -0.00006 0.00021 -0.91250 D46 1.20112 0.00000 0.00027 -0.00007 0.00021 1.20133 D47 1.13808 0.00000 0.00026 -0.00003 0.00023 1.13831 D48 -3.07593 0.00000 0.00028 -0.00003 0.00025 -3.07568 D49 -0.96210 0.00000 0.00028 -0.00004 0.00024 -0.96186 D50 -0.93843 0.00000 0.00027 -0.00006 0.00021 -0.93822 D51 1.13073 0.00000 0.00029 -0.00005 0.00023 1.13097 D52 -3.03862 0.00000 0.00029 -0.00006 0.00023 -3.03839 D53 1.07699 0.00000 0.00013 0.00029 0.00042 1.07741 D54 -2.07784 0.00000 0.00012 0.00033 0.00045 -2.07739 D55 -3.10033 0.00000 0.00013 0.00028 0.00040 -3.09993 D56 0.02802 0.00000 0.00012 0.00031 0.00043 0.02846 D57 -1.01817 0.00000 0.00011 0.00030 0.00041 -1.01775 D58 2.11019 0.00000 0.00011 0.00034 0.00045 2.11063 D59 3.13042 0.00000 0.00000 0.00003 0.00003 3.13045 D60 -0.01053 0.00000 0.00001 0.00004 0.00005 -0.01048 D61 0.00142 0.00000 0.00001 -0.00001 0.00000 0.00142 D62 -3.13953 0.00000 0.00001 0.00001 0.00002 -3.13951 D63 -3.12769 0.00000 0.00000 -0.00003 -0.00003 -3.12771 D64 0.01254 0.00000 0.00000 -0.00003 -0.00003 0.01251 D65 0.00108 0.00000 0.00000 0.00001 0.00000 0.00108 D66 3.14131 0.00000 -0.00001 0.00001 0.00000 3.14130 D67 -0.00279 0.00000 0.00000 0.00001 0.00000 -0.00278 D68 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D69 3.13817 0.00000 -0.00001 -0.00001 -0.00002 3.13815 D70 -0.00148 0.00000 -0.00001 -0.00001 -0.00002 -0.00150 D71 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D72 -3.13973 0.00000 0.00000 0.00000 0.00001 -3.13973 D73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D74 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D75 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D76 -3.14138 0.00000 0.00000 0.00000 0.00001 -3.14137 D77 -3.14100 0.00000 0.00000 -0.00001 -0.00001 -3.14101 D78 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D79 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D80 3.14073 0.00000 0.00000 0.00000 0.00001 3.14074 D81 3.13999 0.00000 0.00000 -0.00001 -0.00001 3.13999 D82 -0.00025 0.00000 0.00000 -0.00001 0.00000 -0.00025 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-3.266853D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,33) 1.089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5171 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0951 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1047 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5474 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9255 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0982 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0941 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0969 -DE/DX = 0.0 ! ! R12 R(9,10) 1.893 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8997 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8982 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0954 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0968 -DE/DX = 0.0 ! ! R20 R(14,17) 1.095 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4063 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.395 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.4631 -DE/DX = 0.0 ! ! A2 A(2,1,33) 120.0955 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.4401 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.5725 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6343 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.7736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.1595 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.4649 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 117.2789 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 106.7537 -DE/DX = -0.0002 ! ! A11 A(4,3,9) 104.6469 -DE/DX = 0.0002 ! ! A12 A(5,3,9) 110.8675 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.796 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.8518 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3137 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7394 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0784 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8543 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.9092 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.9197 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.4074 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.2385 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.7427 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.4709 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.4098 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.5374 -DE/DX = 0.0 ! ! A27 A(9,10,13) 111.9345 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7662 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7189 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.2765 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.77 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.2221 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.2866 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2701 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6262 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4188 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5157 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2711 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2091 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6312 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8563 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5125 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9631 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9685 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0683 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5892 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1805 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2303 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.048 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.066 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.886 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5592 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7638 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.677 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4383 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3705 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4553 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4947 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.963 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8946 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 177.967 -DE/DX = 0.0001 ! ! D2 D(29,1,2,34) -0.3015 -DE/DX = -0.0001 ! ! D3 D(33,1,2,3) -1.5945 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) -179.8631 -DE/DX = -0.0001 ! ! D5 D(2,1,29,30) 121.6686 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.5673 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.9837 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.7515 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 60.0126 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.4364 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -95.0001 -DE/DX = -0.0006 ! ! D12 D(1,2,3,5) 149.5891 -DE/DX = -0.0003 ! ! D13 D(1,2,3,9) 22.1925 -DE/DX = -0.0003 ! ! D14 D(34,2,3,4) 83.3087 -DE/DX = -0.0003 ! ! D15 D(34,2,3,5) -32.1021 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -159.4987 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.007 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) 173.2357 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -66.0308 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -62.6628 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 57.566 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 178.2995 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -176.0764 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.8476 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 64.8859 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 56.2811 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -67.2855 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) 176.1983 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 174.8277 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 51.261 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -65.2552 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -70.4333 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 166.0001 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 49.4839 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 179.542 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.664 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.8574 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.9323 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.8617 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.6168 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.0283 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.1777 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.6562 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -170.8492 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -52.2946 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 68.8191 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 65.2074 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -176.238 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -55.1242 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -53.7683 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 64.7863 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -174.0999 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.7072 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -119.0515 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.6358 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 1.6055 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -58.3366 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 120.9047 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.3601 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.6033 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0814 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8819 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.2032 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.7185 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0619 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9836 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1596 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9512 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8042 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.085 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0927 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8935 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9818 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0044 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0476 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9877 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9662 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0015 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1268 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9507 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9084 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01043163 RMS(Int)= 0.00513664 Iteration 2 RMS(Cart)= 0.00010717 RMS(Int)= 0.00513644 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00513644 Iteration 1 RMS(Cart)= 0.00631726 RMS(Int)= 0.00313156 Iteration 2 RMS(Cart)= 0.00383616 RMS(Int)= 0.00348411 Iteration 3 RMS(Cart)= 0.00233303 RMS(Int)= 0.00398140 Iteration 4 RMS(Cart)= 0.00142020 RMS(Int)= 0.00435506 Iteration 5 RMS(Cart)= 0.00086502 RMS(Int)= 0.00460240 Iteration 6 RMS(Cart)= 0.00052705 RMS(Int)= 0.00475925 Iteration 7 RMS(Cart)= 0.00032120 RMS(Int)= 0.00485689 Iteration 8 RMS(Cart)= 0.00019577 RMS(Int)= 0.00491711 Iteration 9 RMS(Cart)= 0.00011933 RMS(Int)= 0.00495408 Iteration 10 RMS(Cart)= 0.00007274 RMS(Int)= 0.00497670 Iteration 11 RMS(Cart)= 0.00004434 RMS(Int)= 0.00499053 Iteration 12 RMS(Cart)= 0.00002703 RMS(Int)= 0.00499897 Iteration 13 RMS(Cart)= 0.00001648 RMS(Int)= 0.00500412 Iteration 14 RMS(Cart)= 0.00001005 RMS(Int)= 0.00500726 Iteration 15 RMS(Cart)= 0.00000612 RMS(Int)= 0.00500918 Iteration 16 RMS(Cart)= 0.00000373 RMS(Int)= 0.00501035 Iteration 17 RMS(Cart)= 0.00000228 RMS(Int)= 0.00501106 Iteration 18 RMS(Cart)= 0.00000139 RMS(Int)= 0.00501149 Iteration 19 RMS(Cart)= 0.00000085 RMS(Int)= 0.00501176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518160 0.618167 0.480272 2 6 0 0.487952 -0.155154 0.901684 3 6 0 1.567154 0.137719 1.926916 4 1 0 2.417332 0.589802 1.385239 5 6 0 2.046888 -1.179085 2.582939 6 1 0 2.352136 -1.906658 1.819016 7 1 0 2.900505 -1.015548 3.247532 8 1 0 1.247317 -1.645866 3.171121 9 14 0 1.154247 1.459436 3.264889 10 6 0 -0.411039 0.988249 4.219492 11 1 0 -0.649313 1.731651 4.989394 12 1 0 -1.269068 0.922058 3.541840 13 1 0 -0.311418 0.015270 4.714659 14 6 0 0.968793 3.194629 2.514112 15 1 0 0.897561 3.939911 3.315529 16 1 0 1.839816 3.457387 1.901601 17 1 0 0.080247 3.300474 1.882932 18 6 0 2.630502 1.542961 4.455233 19 6 0 3.904056 1.924873 3.989667 20 6 0 5.002094 2.006766 4.846499 21 6 0 4.852172 1.709424 6.202846 22 6 0 3.601585 1.329815 6.690681 23 6 0 2.508410 1.247712 5.824728 24 1 0 1.544017 0.948769 6.228636 25 1 0 3.476056 1.096794 7.745314 26 1 0 5.704960 1.773760 6.873942 27 1 0 5.973256 2.303747 4.457997 28 1 0 4.046936 2.165047 2.937132 29 6 0 -1.489154 0.236058 -0.602140 30 1 0 -2.524726 0.247231 -0.234972 31 1 0 -1.448821 0.941697 -1.443618 32 1 0 -1.279911 -0.765909 -0.992652 33 1 0 -0.673293 1.601440 0.922118 34 1 0 0.604784 -1.121996 0.400833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337114 0.000000 3 C 2.583049 1.517086 0.000000 4 H 3.071951 2.123980 1.104806 0.000000 5 C 3.772373 2.511042 1.547412 2.168104 0.000000 6 H 4.050379 2.717433 2.192559 2.534704 1.098234 7 H 4.691910 3.473282 2.202698 2.505741 1.094116 8 H 3.934898 2.819432 2.198070 3.091362 1.096884 9 Si 3.355409 2.938637 1.925513 2.425847 2.867692 10 C 3.759016 3.622624 3.145243 4.023858 3.662929 11 H 4.646421 4.643573 4.102696 4.868066 4.640357 12 H 3.166924 3.349317 3.356683 4.283791 4.041022 13 H 4.282086 3.899591 3.363857 4.342948 3.395927 14 C 3.603567 3.748624 3.169785 3.187122 4.505153 15 H 4.590962 4.771161 4.102836 4.154390 5.297335 16 H 3.954920 3.984698 3.330943 2.970387 4.690839 17 H 3.085501 3.615306 3.495117 3.613504 4.942078 18 C 5.154573 4.483505 3.081850 3.221617 3.354940 19 C 5.794767 5.052911 3.593045 3.282652 3.881044 20 C 7.173935 6.372828 4.880176 4.546329 4.899652 21 C 7.923330 7.115152 5.616510 5.512834 5.414502 22 C 7.486516 6.738867 5.315399 5.486145 5.058182 23 C 6.174112 5.503330 4.160647 4.488897 4.075726 24 H 6.116008 5.541690 4.377571 4.934574 4.251087 25 H 8.304438 7.571751 6.198185 6.467495 5.819988 26 H 8.996756 8.161233 6.653656 6.506620 6.365020 27 H 7.797561 6.984419 5.523748 5.002404 5.573358 28 H 5.410091 4.710917 3.358558 2.746884 3.912653 29 C 1.503480 2.514654 3.968225 4.397209 4.964973 30 H 2.162285 3.245017 4.629172 5.212138 5.556497 31 H 2.161517 3.233360 4.593798 4.803478 5.738542 32 H 2.159962 2.662118 4.176864 4.600209 4.901342 33 H 1.089091 2.105832 2.858618 3.284792 4.229542 34 H 2.072554 1.095119 2.200447 2.680418 2.616203 6 7 8 9 10 6 H 0.000000 7 H 1.770718 0.000000 8 H 1.765453 1.770923 0.000000 9 Si 3.854359 3.029071 3.108111 0.000000 10 C 4.666681 3.990769 3.284477 1.892988 0.000000 11 H 5.683070 4.814811 4.279129 2.510148 1.096435 12 H 4.907431 4.607199 3.614396 2.497585 1.095357 13 H 4.378707 3.678519 2.751643 2.517066 1.096267 14 C 5.331035 4.689884 4.892814 1.899725 3.111329 15 H 6.207875 5.345371 5.598578 2.494235 3.352893 16 H 5.389088 4.789963 5.292062 2.514034 4.066400 17 H 5.681531 5.333295 5.242877 2.540217 3.323742 18 C 4.350517 2.842079 3.705504 1.898216 3.100686 19 C 4.669134 3.194363 4.525312 2.881559 4.421552 20 C 5.612738 4.013447 5.499724 4.196068 5.543692 21 C 6.208398 4.468597 5.783105 4.729560 5.670553 22 C 5.980720 4.224633 5.175380 4.212163 4.724891 23 C 5.101000 3.452250 4.123685 2.903680 3.341749 24 H 5.315192 3.819108 4.021014 3.032572 2.803651 25 H 6.738319 5.002329 5.780373 5.059300 5.249068 26 H 7.095011 5.366195 6.728692 5.816618 6.713313 27 H 6.148516 4.682387 6.292058 5.035794 6.522779 28 H 4.549869 3.395119 4.734518 2.995490 4.785691 29 C 5.020830 5.971231 5.026670 4.841295 4.997625 30 H 5.713308 6.569291 5.423430 5.220471 4.985883 31 H 5.762393 6.689868 5.938051 5.405003 5.757601 32 H 4.732710 5.959644 4.949566 5.385530 5.567625 33 H 4.718516 5.002820 4.392237 2.974667 3.364143 34 H 2.383313 3.658602 2.891675 3.894679 4.479642 11 12 13 14 15 11 H 0.000000 12 H 1.770578 0.000000 13 H 1.770767 1.764897 0.000000 14 C 3.299332 3.350943 4.073042 0.000000 15 H 3.173492 3.721952 4.338433 1.096717 0.000000 16 H 4.325320 4.333986 4.938549 1.096765 1.766315 17 H 3.555779 3.198357 4.354841 1.095037 1.768959 18 C 3.328381 4.052956 3.325062 3.042570 3.169760 19 C 4.665829 5.288421 4.684273 3.522118 3.681556 20 C 5.659904 6.496630 5.675989 4.808177 4.788331 21 C 5.633764 6.720899 5.634494 5.558167 5.380578 22 C 4.596302 5.814183 4.576493 5.277580 5.051336 23 C 3.301999 4.425717 3.271483 4.137763 4.017318 24 H 2.638053 3.890120 2.570250 4.378636 4.225047 25 H 5.001681 6.341604 4.969862 6.168692 5.861309 26 H 6.627977 7.775948 6.629600 6.592288 6.361257 27 H 6.668441 7.429648 6.693290 5.442152 5.453893 28 H 5.143381 5.492775 5.174591 3.273217 3.634816 29 C 5.848707 4.206138 5.450152 4.950320 5.896021 30 H 5.745839 4.036877 5.426913 5.333788 6.160681 31 H 6.530457 4.988735 6.330586 5.155986 6.094610 32 H 6.513088 4.838487 5.841371 5.748036 6.741405 33 H 4.069430 2.771181 4.126772 2.787318 3.696545 34 H 5.547157 4.189917 4.554327 4.819928 5.848425 16 17 18 19 20 16 H 0.000000 17 H 1.766650 0.000000 18 C 3.288046 4.026088 0.000000 19 C 3.312055 4.577349 1.408739 0.000000 20 C 4.558150 5.889057 2.447990 1.395190 0.000000 21 C 5.534472 6.630563 2.831551 2.417334 1.396627 22 C 5.528624 6.276764 2.446562 2.782276 2.412612 23 C 4.551989 5.064342 1.406270 2.402877 2.784161 24 H 5.010379 5.153473 2.162977 3.396401 3.871428 25 H 6.511426 7.124272 3.426174 3.869597 3.399996 26 H 6.519058 7.673228 3.918636 3.403693 2.158433 27 H 4.995135 6.507840 3.428237 2.155103 1.087331 28 H 2.759320 4.258538 2.167465 1.089004 2.140809 29 C 5.265711 4.246086 6.652562 7.281723 8.657908 30 H 5.824026 4.538028 7.088957 7.873455 9.250424 31 H 5.322999 4.355205 7.197140 7.690287 9.072720 32 H 5.995466 5.162797 7.092366 7.677064 9.013711 33 H 3.274086 2.092296 4.837497 5.519655 6.911952 34 H 4.974772 4.693612 5.257727 5.748769 6.992099 21 22 23 24 25 21 C 0.000000 22 C 1.395010 0.000000 23 C 2.418547 1.397014 0.000000 24 H 3.394576 2.142957 1.087457 0.000000 25 H 2.155972 1.087339 2.155868 2.460691 0.000000 26 H 1.087086 2.157512 3.405217 4.290743 2.487084 27 H 2.157441 3.399743 3.871476 4.958758 4.301070 28 H 3.394244 3.871057 3.398054 4.310212 4.958396 29 C 9.417593 8.960869 7.636006 7.507835 9.750599 30 H 9.899603 9.309584 7.940616 7.669749 10.020784 31 H 9.937823 9.582487 8.281435 8.235327 10.426646 32 H 9.772661 9.341021 8.054980 7.941138 10.121311 33 H 7.643855 7.185032 5.855249 5.788054 8.001735 34 H 7.727911 7.386095 6.217552 6.255679 8.191987 26 27 28 29 30 26 H 0.000000 27 H 2.487902 0.000000 28 H 4.289595 2.458247 0.000000 29 C 10.488641 9.250291 6.848045 0.000000 30 H 10.981561 9.923151 7.544998 1.098794 0.000000 31 H 11.002304 9.579743 7.133785 1.098925 1.760875 32 H 10.822274 9.578141 7.239405 1.095545 1.774851 33 H 8.725595 7.561236 5.163186 2.203011 2.569153 34 H 8.734892 7.550947 5.393132 2.689766 3.474602 31 32 33 34 31 H 0.000000 32 H 1.774209 0.000000 33 H 2.575541 3.104620 0.000000 34 H 3.446464 2.370795 3.053248 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2874451 0.3049945 0.2971166 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.3782873404 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002971 -0.006231 0.002941 Rot= 1.000000 -0.000020 -0.000279 -0.000419 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936974736 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919525 -0.000331012 0.000923582 2 6 0.002784612 0.000316151 -0.002964106 3 6 -0.002906453 0.003763723 0.002290134 4 1 0.001584534 -0.003843522 -0.000374800 5 6 0.000940172 0.001010947 -0.001885150 6 1 0.000034776 -0.000137594 -0.000002103 7 1 -0.000007118 -0.000013929 -0.000057622 8 1 -0.000115660 0.000354482 -0.000167029 9 14 -0.000759809 -0.000531100 0.000988602 10 6 -0.000011473 0.000223686 0.000151655 11 1 -0.000100201 -0.000040853 0.000044191 12 1 -0.000005004 0.000027144 -0.000127902 13 1 0.000037594 -0.000005876 0.000004640 14 6 0.000094378 0.000073448 -0.000001409 15 1 0.000038224 -0.000033290 0.000028441 16 1 0.000007589 0.000073619 -0.000027924 17 1 0.000148705 0.000225479 0.000277104 18 6 0.000019394 0.000094327 -0.000031355 19 6 0.000005683 -0.000014396 0.000041270 20 6 0.000014139 0.000003519 -0.000005188 21 6 0.000003350 0.000005205 -0.000007575 22 6 -0.000007716 -0.000012082 -0.000007764 23 6 0.000008292 -0.000019231 0.000023520 24 1 -0.000000572 0.000002639 -0.000015297 25 1 -0.000000656 -0.000004391 -0.000000450 26 1 -0.000003339 0.000003669 -0.000000880 27 1 -0.000001996 0.000004767 0.000004737 28 1 0.000011789 0.000022842 -0.000001288 29 6 -0.000016325 -0.000081790 0.000035010 30 1 0.000041035 -0.000013309 -0.000035597 31 1 0.000020675 -0.000003756 0.000040526 32 1 -0.000017056 0.000021541 -0.000018337 33 1 -0.000243223 -0.000479903 -0.000025263 34 1 -0.000678814 -0.000661152 0.000903627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003843522 RMS 0.000849046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002452046 RMS 0.000450851 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00043 0.00054 0.00123 0.00253 0.00290 Eigenvalues --- 0.00472 0.01038 0.01195 0.01988 0.02037 Eigenvalues --- 0.02084 0.02136 0.02171 0.02423 0.02514 Eigenvalues --- 0.02533 0.02647 0.02728 0.02840 0.02933 Eigenvalues --- 0.03217 0.03553 0.03861 0.04256 0.04606 Eigenvalues --- 0.04956 0.05040 0.05198 0.05258 0.05458 Eigenvalues --- 0.07018 0.07109 0.08196 0.08847 0.11548 Eigenvalues --- 0.11810 0.12156 0.12225 0.12435 0.12941 Eigenvalues --- 0.13227 0.13638 0.14056 0.14354 0.14576 Eigenvalues --- 0.14700 0.15065 0.15477 0.15743 0.15988 Eigenvalues --- 0.16040 0.16064 0.16153 0.16676 0.16827 Eigenvalues --- 0.17070 0.18433 0.18930 0.19428 0.19675 Eigenvalues --- 0.19919 0.21671 0.22057 0.22761 0.24119 Eigenvalues --- 0.28165 0.31824 0.32624 0.33398 0.33602 Eigenvalues --- 0.33742 0.33773 0.33895 0.33930 0.33976 Eigenvalues --- 0.34037 0.34098 0.34164 0.34382 0.34445 Eigenvalues --- 0.34666 0.35106 0.35137 0.35142 0.35157 Eigenvalues --- 0.35225 0.35526 0.35895 0.37653 0.41467 Eigenvalues --- 0.41883 0.45403 0.46170 0.48216 0.60228 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.61759944D-04 EMin= 4.34788528D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03308936 RMS(Int)= 0.00066974 Iteration 2 RMS(Cart)= 0.00077649 RMS(Int)= 0.00005664 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00005664 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000236 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52678 0.00004 0.00000 0.00009 0.00009 2.52687 R2 2.84117 -0.00001 0.00000 -0.00015 -0.00015 2.84102 R3 2.05808 -0.00041 0.00000 -0.00036 -0.00036 2.05772 R4 2.86688 0.00032 0.00000 0.00143 0.00143 2.86831 R5 2.06948 0.00010 0.00000 -0.00040 -0.00040 2.06908 R6 2.08778 -0.00017 0.00000 -0.00070 -0.00070 2.08708 R7 2.92418 -0.00165 0.00000 -0.00049 -0.00049 2.92370 R8 3.63869 0.00110 0.00000 0.00202 0.00202 3.64072 R9 2.07536 0.00010 0.00000 -0.00007 -0.00007 2.07530 R10 2.06758 -0.00004 0.00000 -0.00025 -0.00025 2.06733 R11 2.07281 -0.00015 0.00000 0.00016 0.00016 2.07298 R12 3.57723 0.00005 0.00000 -0.00085 -0.00085 3.57638 R13 3.58996 0.00018 0.00000 0.00063 0.00063 3.59059 R14 3.58711 0.00004 0.00000 -0.00018 -0.00018 3.58692 R15 2.07196 0.00003 0.00000 -0.00007 -0.00007 2.07189 R16 2.06993 0.00008 0.00000 0.00027 0.00027 2.07019 R17 2.07164 0.00001 0.00000 -0.00003 -0.00003 2.07161 R18 2.07249 -0.00001 0.00000 0.00009 0.00009 2.07258 R19 2.07259 0.00004 0.00000 -0.00003 -0.00003 2.07255 R20 2.06932 -0.00026 0.00000 0.00020 0.00020 2.06952 R21 2.66213 0.00003 0.00000 0.00002 0.00002 2.66216 R22 2.65747 0.00000 0.00000 -0.00006 -0.00006 2.65741 R23 2.63653 0.00000 0.00000 0.00001 0.00001 2.63654 R24 2.05792 0.00001 0.00000 0.00005 0.00005 2.05797 R25 2.63924 -0.00001 0.00000 0.00001 0.00001 2.63925 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63619 0.00001 0.00000 0.00000 0.00000 2.63619 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63997 -0.00001 0.00000 0.00003 0.00003 2.64000 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05477 R31 2.05500 -0.00001 0.00000 0.00005 0.00005 2.05505 R32 2.07642 -0.00005 0.00000 -0.00010 -0.00010 2.07632 R33 2.07667 -0.00004 0.00000 -0.00007 -0.00007 2.07659 R34 2.07028 -0.00002 0.00000 0.00002 0.00002 2.07030 A1 2.17228 -0.00022 0.00000 -0.00016 -0.00016 2.17212 A2 2.09610 0.00025 0.00000 -0.00103 -0.00103 2.09507 A3 2.01478 -0.00003 0.00000 0.00116 0.00116 2.01594 A4 2.26088 0.00109 0.00000 -0.00149 -0.00171 2.25917 A5 2.03391 -0.00042 0.00000 0.00180 0.00158 2.03550 A6 1.98626 -0.00061 0.00000 0.00206 0.00184 1.98811 A7 1.87033 0.00015 0.00000 0.00516 0.00462 1.87495 A8 1.92065 -0.00131 0.00000 -0.01024 -0.01029 1.91036 A9 2.03706 0.00140 0.00000 0.00419 0.00406 2.04112 A10 1.89389 -0.00159 0.00000 -0.03027 -0.03024 1.86365 A11 1.79756 0.00121 0.00000 0.03437 0.03427 1.83183 A12 1.93480 0.00007 0.00000 -0.00333 -0.00325 1.93156 A13 1.93375 0.00025 0.00000 -0.00032 -0.00032 1.93343 A14 1.95217 0.00008 0.00000 0.00059 0.00059 1.95277 A15 1.94279 -0.00059 0.00000 0.00032 0.00032 1.94311 A16 1.88041 -0.00008 0.00000 0.00000 0.00000 1.88041 A17 1.86887 0.00014 0.00000 -0.00008 -0.00008 1.86879 A18 1.88242 0.00022 0.00000 -0.00056 -0.00056 1.88186 A19 1.93571 0.00000 0.00000 -0.00414 -0.00413 1.93158 A20 1.95335 0.00041 0.00000 0.00521 0.00520 1.95856 A21 1.87462 -0.00019 0.00000 0.00136 0.00136 1.87598 A22 1.92402 -0.00013 0.00000 -0.00291 -0.00290 1.92112 A23 1.91537 0.00019 0.00000 0.00293 0.00293 1.91830 A24 1.85830 -0.00029 0.00000 -0.00219 -0.00220 1.85610 A25 1.94446 0.00019 0.00000 0.00076 0.00076 1.94522 A26 1.92921 -0.00017 0.00000 -0.00331 -0.00331 1.92590 A27 1.95363 -0.00005 0.00000 0.00130 0.00130 1.95493 A28 1.88090 -0.00001 0.00000 0.00039 0.00039 1.88128 A29 1.88005 -0.00005 0.00000 0.00041 0.00041 1.88046 A30 1.87234 0.00009 0.00000 0.00050 0.00050 1.87284 A31 1.91585 -0.00016 0.00000 -0.00262 -0.00262 1.91324 A32 1.94122 0.00007 0.00000 0.00294 0.00293 1.94415 A33 1.97719 0.00030 0.00000 0.00054 0.00053 1.97772 A34 1.87221 -0.00002 0.00000 0.00002 0.00002 1.87224 A35 1.87844 -0.00012 0.00000 -0.00188 -0.00188 1.87656 A36 1.87481 -0.00010 0.00000 0.00090 0.00090 1.87571 A37 2.10338 0.00005 0.00000 -0.00014 -0.00014 2.10324 A38 2.13404 -0.00003 0.00000 0.00005 0.00005 2.13409 A39 2.04569 -0.00002 0.00000 0.00008 0.00008 2.04577 A40 2.12286 0.00002 0.00000 -0.00005 -0.00005 2.12281 A41 2.09188 0.00001 0.00000 0.00002 0.00002 2.09190 A42 2.06845 -0.00002 0.00000 0.00003 0.00003 2.06848 A43 2.09375 -0.00001 0.00000 0.00000 0.00000 2.09375 A44 2.09386 0.00001 0.00000 -0.00002 -0.00002 2.09384 A45 2.09557 0.00000 0.00000 0.00002 0.00002 2.09559 A46 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A47 2.09754 0.00000 0.00000 -0.00002 -0.00002 2.09752 A48 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A49 2.09523 0.00001 0.00000 0.00002 0.00002 2.09525 A50 2.09554 0.00000 0.00000 -0.00001 -0.00001 2.09553 A51 2.09241 0.00000 0.00000 -0.00001 -0.00001 2.09240 A52 2.12160 0.00001 0.00000 -0.00005 -0.00005 2.12155 A53 2.09027 -0.00002 0.00000 -0.00014 -0.00014 2.09013 A54 2.07131 0.00001 0.00000 0.00019 0.00019 2.07151 A55 1.94498 0.00003 0.00000 0.00010 0.00010 1.94508 A56 1.94376 -0.00006 0.00000 0.00025 0.00025 1.94401 A57 1.94520 0.00004 0.00000 0.00014 0.00014 1.94534 A58 1.85869 0.00001 0.00000 -0.00013 -0.00013 1.85856 A59 1.88432 -0.00002 0.00000 -0.00016 -0.00016 1.88416 A60 1.88316 0.00000 0.00000 -0.00022 -0.00022 1.88294 D1 3.08368 0.00051 0.00000 0.01963 0.01963 3.10330 D2 0.01721 -0.00066 0.00000 -0.02240 -0.02239 -0.00518 D3 -0.05024 0.00038 0.00000 0.02321 0.02320 -0.02704 D4 -3.11671 -0.00079 0.00000 -0.01883 -0.01882 -3.13553 D5 2.12348 -0.00005 0.00000 0.00110 0.00110 2.12458 D6 -2.08687 -0.00006 0.00000 0.00116 0.00116 -2.08571 D7 0.01714 -0.00008 0.00000 0.00114 0.00114 0.01829 D8 -1.02547 0.00007 0.00000 -0.00233 -0.00233 -1.02780 D9 1.04737 0.00006 0.00000 -0.00227 -0.00227 1.04510 D10 -3.13180 0.00005 0.00000 -0.00229 -0.00229 -3.13409 D11 -1.57080 -0.00245 0.00000 0.00000 0.00000 -1.57080 D12 2.65637 0.00006 0.00000 0.03873 0.03875 2.69512 D13 0.43217 -0.00002 0.00000 0.04920 0.04923 0.48139 D14 1.49733 -0.00131 0.00000 0.04110 0.04109 1.53842 D15 -0.55868 0.00121 0.00000 0.07982 0.07984 -0.47884 D16 -2.78289 0.00112 0.00000 0.09030 0.09031 -2.69257 D17 0.93438 -0.00085 0.00000 -0.00339 -0.00332 0.93106 D18 3.03277 -0.00072 0.00000 -0.00321 -0.00314 3.02963 D19 -1.14322 -0.00081 0.00000 -0.00330 -0.00323 -1.14644 D20 -1.10700 0.00062 0.00000 0.01369 0.01359 -1.09341 D21 0.99138 0.00074 0.00000 0.01387 0.01378 1.00516 D22 3.09859 0.00066 0.00000 0.01379 0.01369 3.11228 D23 -3.06897 0.00001 0.00000 -0.00880 -0.00877 -3.07775 D24 -0.97059 0.00014 0.00000 -0.00862 -0.00859 -0.97918 D25 1.13661 0.00006 0.00000 -0.00871 -0.00868 1.12794 D26 0.99277 -0.00094 0.00000 -0.03140 -0.03148 0.96129 D27 -1.16384 -0.00107 0.00000 -0.02835 -0.02843 -1.19228 D28 3.08572 -0.00083 0.00000 -0.02939 -0.02948 3.05624 D29 3.03610 0.00079 0.00000 0.00061 0.00069 3.03679 D30 0.87948 0.00067 0.00000 0.00365 0.00375 0.88323 D31 -1.15415 0.00091 0.00000 0.00261 0.00270 -1.15145 D32 -1.22448 -0.00036 0.00000 -0.01750 -0.01751 -1.24199 D33 2.90208 -0.00049 0.00000 -0.01446 -0.01446 2.88763 D34 0.86846 -0.00025 0.00000 -0.01549 -0.01550 0.85296 D35 3.13358 -0.00016 0.00000 0.00227 0.00226 3.13584 D36 -1.05881 -0.00016 0.00000 0.00105 0.00105 -1.05776 D37 1.02723 -0.00020 0.00000 0.00031 0.00030 1.02753 D38 -0.97626 0.00027 0.00000 0.00393 0.00394 -0.97232 D39 1.11454 0.00026 0.00000 0.00272 0.00272 1.11727 D40 -3.08261 0.00023 0.00000 0.00198 0.00198 -3.08063 D41 1.06512 -0.00005 0.00000 0.00129 0.00129 1.06641 D42 -3.12726 -0.00005 0.00000 0.00008 0.00007 -3.12719 D43 -1.04122 -0.00009 0.00000 -0.00067 -0.00067 -1.04189 D44 -2.98169 0.00018 0.00000 0.02107 0.02107 -2.96062 D45 -0.91250 0.00010 0.00000 0.02125 0.02125 -0.89126 D46 1.20133 0.00025 0.00000 0.02497 0.02497 1.22630 D47 1.13832 -0.00002 0.00000 0.02483 0.02484 1.16315 D48 -3.07568 -0.00009 0.00000 0.02501 0.02501 -3.05067 D49 -0.96185 0.00005 0.00000 0.02873 0.02873 -0.93312 D50 -0.93822 0.00000 0.00000 0.02419 0.02419 -0.91403 D51 1.13097 -0.00008 0.00000 0.02437 0.02436 1.15533 D52 -3.03839 0.00006 0.00000 0.02809 0.02809 -3.01030 D53 1.07742 0.00008 0.00000 0.00049 0.00049 1.07790 D54 -2.07739 0.00008 0.00000 -0.00035 -0.00036 -2.07774 D55 -3.09993 0.00008 0.00000 -0.00200 -0.00200 -3.10193 D56 0.02846 0.00008 0.00000 -0.00284 -0.00284 0.02561 D57 -1.01775 -0.00014 0.00000 -0.00515 -0.00515 -1.02290 D58 2.11063 -0.00014 0.00000 -0.00599 -0.00599 2.10464 D59 3.13045 0.00000 0.00000 -0.00091 -0.00091 3.12954 D60 -0.01048 0.00001 0.00000 -0.00110 -0.00110 -0.01158 D61 0.00142 0.00000 0.00000 -0.00011 -0.00011 0.00131 D62 -3.13951 0.00001 0.00000 -0.00030 -0.00030 -3.13981 D63 -3.12771 0.00000 0.00000 0.00094 0.00094 -3.12677 D64 0.01251 0.00000 0.00000 0.00085 0.00085 0.01336 D65 0.00108 0.00000 0.00000 0.00012 0.00012 0.00121 D66 3.14130 0.00000 0.00000 0.00003 0.00003 3.14134 D67 -0.00278 0.00000 0.00000 0.00002 0.00002 -0.00276 D68 3.14075 0.00000 0.00000 -0.00007 -0.00007 3.14068 D69 3.13815 -0.00001 0.00000 0.00021 0.00021 3.13837 D70 -0.00150 0.00000 0.00000 0.00012 0.00012 -0.00138 D71 0.00162 0.00000 0.00000 0.00005 0.00005 0.00167 D72 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D73 3.14127 0.00000 0.00000 0.00014 0.00014 3.14141 D74 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00001 D75 0.00083 0.00000 0.00000 -0.00003 -0.00003 0.00079 D76 -3.14137 0.00000 0.00000 -0.00003 -0.00003 -3.14140 D77 -3.14101 0.00000 0.00000 0.00002 0.00002 -3.14099 D78 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D79 -0.00221 0.00000 0.00000 -0.00005 -0.00005 -0.00227 D80 3.14074 0.00000 0.00000 0.00004 0.00004 3.14077 D81 3.13999 0.00000 0.00000 -0.00006 -0.00006 3.13992 D82 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00022 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.142908 0.001800 NO RMS Displacement 0.033073 0.001200 NO Predicted change in Energy=-2.387844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512696 0.618045 0.459260 2 6 0 0.484441 -0.155023 0.902072 3 6 0 1.572690 0.159473 1.912346 4 1 0 2.428519 0.581281 1.356101 5 6 0 2.066837 -1.154237 2.563244 6 1 0 2.364221 -1.881387 1.795874 7 1 0 2.928806 -0.986937 3.215794 8 1 0 1.277617 -1.623778 3.163251 9 14 0 1.159714 1.472791 3.260076 10 6 0 -0.412150 0.994625 4.199390 11 1 0 -0.655990 1.731068 4.974168 12 1 0 -1.263652 0.936985 3.512557 13 1 0 -0.318664 0.016605 4.685701 14 6 0 0.978227 3.217943 2.530887 15 1 0 0.928995 3.953207 3.343200 16 1 0 1.839359 3.481472 1.904900 17 1 0 0.077718 3.340917 1.919905 18 6 0 2.631370 1.544202 4.456731 19 6 0 3.907470 1.926984 3.998878 20 6 0 5.002140 2.001155 4.860720 21 6 0 4.846157 1.694931 6.214409 22 6 0 3.592944 1.314187 6.694559 23 6 0 2.503152 1.239830 5.823634 24 1 0 1.536502 0.939865 6.221417 25 1 0 3.462718 1.074254 7.747066 26 1 0 5.696313 1.753232 6.889378 27 1 0 5.975408 2.298958 4.478160 28 1 0 4.055089 2.173808 2.948512 29 6 0 -1.509244 0.204185 -0.587559 30 1 0 -2.538123 0.256101 -0.205533 31 1 0 -1.468145 0.866073 -1.463782 32 1 0 -1.327778 -0.820222 -0.930929 33 1 0 -0.637357 1.625594 0.852969 34 1 0 0.561266 -1.155557 0.464059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337161 0.000000 3 C 2.582747 1.517843 0.000000 4 H 3.075130 2.127845 1.104434 0.000000 5 C 3.771171 2.502379 1.547154 2.144768 0.000000 6 H 4.038607 2.704216 2.192076 2.502452 1.098199 7 H 4.692375 3.467032 2.202790 2.483557 1.093984 8 H 3.942406 2.810570 2.198140 3.074517 1.096971 9 Si 3.372256 2.943799 1.926584 2.455560 2.865261 10 C 3.760384 3.605256 3.141279 4.040365 3.666055 11 H 4.652283 4.630322 4.100204 4.891483 4.642340 12 H 3.160424 3.326100 3.348139 4.290566 4.045561 13 H 4.273427 3.871729 3.359929 4.353402 3.400927 14 C 3.643344 3.778063 3.176510 3.230396 4.505783 15 H 4.638846 4.799405 4.105375 4.191303 5.290464 16 H 3.977594 4.008187 3.332694 3.009884 4.687746 17 H 3.145807 3.663741 3.515193 3.668750 4.957508 18 C 5.169399 4.486899 3.084180 3.253040 3.344482 19 C 5.812064 5.063802 3.595679 3.313983 3.865604 20 C 7.190220 6.381975 4.883219 4.574049 4.883738 21 C 7.937174 7.118133 5.619694 5.539706 5.401239 22 C 7.497989 6.736043 5.318303 5.512909 5.048750 23 C 6.185342 5.499325 4.163064 4.516426 4.068423 24 H 6.124151 5.531821 4.379316 4.959392 4.248381 25 H 8.314094 7.565395 6.201047 6.492844 5.812630 26 H 9.010375 8.164121 6.656965 6.532159 6.351527 27 H 7.814891 6.997224 5.526728 5.027732 5.555932 28 H 5.429681 4.728731 3.360579 2.778065 3.895826 29 C 1.503402 2.514520 3.968607 4.407493 4.955929 30 H 2.162246 3.245259 4.625314 5.216510 5.555253 31 H 2.161595 3.233032 4.598282 4.818386 5.726665 32 H 2.160000 2.662053 4.178126 4.615679 4.883056 33 H 1.088899 2.105098 2.855888 3.277702 4.238533 34 H 2.073423 1.094909 2.202230 2.701662 2.583278 6 7 8 9 10 6 H 0.000000 7 H 1.770585 0.000000 8 H 1.765444 1.770523 0.000000 9 Si 3.852951 3.030167 3.100325 0.000000 10 C 4.664394 4.006999 3.284042 1.892540 0.000000 11 H 5.680938 4.830134 4.274722 2.510298 1.096397 12 H 4.904251 4.622364 3.624579 2.494702 1.095498 13 H 4.376225 3.703213 2.748967 2.517634 1.096249 14 C 5.335203 4.685603 4.892012 1.900056 3.108085 15 H 6.204562 5.331089 5.590768 2.492511 3.359306 16 H 5.389585 4.782470 5.287966 2.516589 4.064282 17 H 5.702274 5.342130 5.256792 2.540998 3.307734 18 C 4.345824 2.834618 3.679923 1.898119 3.103430 19 C 4.662460 3.172056 4.496922 2.881369 4.423643 20 C 5.605893 3.991640 5.467505 4.195887 5.546621 21 C 6.202702 4.456494 5.749597 4.729407 5.674551 22 C 5.976501 4.223512 5.144172 4.212058 4.729563 23 C 5.097465 3.455503 4.096318 2.903606 3.346234 24 H 5.313192 3.832081 3.998958 3.032411 2.808707 25 H 6.734924 5.006596 5.750252 5.059223 5.254232 26 H 7.089223 5.353769 6.694258 5.816460 6.717503 27 H 6.140897 4.655369 6.259879 5.035593 6.525328 28 H 4.542270 3.366046 4.709790 2.995279 4.786585 29 C 5.003408 5.964944 5.017632 4.851494 4.974262 30 H 5.710294 6.567948 5.426097 5.211984 4.946566 31 H 5.732444 6.683207 5.928575 5.439539 5.762219 32 H 4.710879 5.944882 4.918953 5.386098 5.518353 33 H 4.711417 5.012562 4.423002 3.007819 3.412824 34 H 2.356100 3.633968 2.831612 3.883820 4.418542 11 12 13 14 15 11 H 0.000000 12 H 1.770911 0.000000 13 H 1.770984 1.765324 0.000000 14 C 3.294098 3.345515 4.071083 0.000000 15 H 3.179644 3.732825 4.342327 1.096763 0.000000 16 H 4.325631 4.322922 4.939152 1.096748 1.766353 17 H 3.529655 3.180362 4.342556 1.095143 1.767863 18 C 3.333076 4.053563 3.329967 3.040258 3.152989 19 C 4.670625 5.287449 4.688441 3.521653 3.661531 20 C 5.665708 6.496934 5.681551 4.806306 4.764860 21 C 5.640312 6.723411 5.641728 5.554168 5.356101 22 C 4.602931 5.818414 4.584746 5.272305 5.029181 23 C 3.308033 4.429628 3.279301 4.132857 3.999117 24 H 2.643605 3.895997 2.579238 4.372793 4.211107 25 H 5.008405 6.347321 4.978898 6.162518 5.839706 26 H 6.634777 7.778836 6.637169 6.588031 6.335818 27 H 6.674126 7.429088 6.698324 5.441344 5.430558 28 H 5.147190 5.489707 5.176974 3.275929 3.618633 29 C 5.830284 4.172321 5.409246 4.999495 5.954078 30 H 5.705020 3.988993 5.376572 5.350254 6.187326 31 H 6.546374 4.981044 6.313402 5.241509 6.195463 32 H 6.467654 4.778751 5.767593 5.797294 6.793147 33 H 4.122590 2.817771 4.168962 2.821541 3.751332 34 H 5.491392 4.123396 4.468836 4.855217 5.875725 16 17 18 19 20 16 H 0.000000 17 H 1.767303 0.000000 18 C 3.300324 4.023035 0.000000 19 C 3.328402 4.581303 1.408752 0.000000 20 C 4.575084 5.890101 2.447972 1.395197 0.000000 21 C 5.550174 6.624956 2.831507 2.417346 1.396632 22 C 5.541932 6.265921 2.446509 2.782291 2.412618 23 C 4.563119 5.053355 1.406238 2.402920 2.784199 24 H 5.018347 5.137714 2.162886 3.396406 3.871496 25 H 6.523871 7.109978 3.426120 3.869608 3.399995 26 H 6.535130 7.667138 3.918589 3.403695 2.158424 27 H 5.012674 6.512533 3.428222 2.155097 1.087331 28 H 2.776431 4.270791 2.167511 1.089028 2.140854 29 C 5.307175 4.317975 6.662221 7.303714 8.678189 30 H 5.832607 4.569048 7.079517 7.874934 9.250281 31 H 5.397029 4.468096 7.233143 7.737146 9.118790 32 H 6.047915 5.236197 7.091702 7.697920 9.031680 33 H 3.268787 2.142899 4.866035 5.535615 6.928711 34 H 5.021114 4.750955 5.245517 5.761431 7.001201 21 22 23 24 25 21 C 0.000000 22 C 1.395010 0.000000 23 C 2.418573 1.397027 0.000000 24 H 3.394700 2.143113 1.087484 0.000000 25 H 2.155964 1.087336 2.155870 2.460889 0.000000 26 H 1.087082 2.157516 3.405241 4.290893 2.487084 27 H 2.157457 3.399755 3.871513 4.958827 4.301077 28 H 3.394289 3.871097 3.398110 4.310198 4.958432 29 C 9.427630 8.960673 7.633824 7.495328 9.743891 30 H 9.890069 9.290898 7.920418 7.640404 9.996164 31 H 9.975572 9.611137 8.307667 8.252007 10.449712 32 H 9.772376 9.322944 8.033926 7.903041 10.091853 33 H 7.669339 7.219182 5.892293 5.832333 8.040097 34 H 7.717000 7.355938 6.183352 6.203954 8.150624 26 27 28 29 30 26 H 0.000000 27 H 2.487907 0.000000 28 H 4.289630 2.458274 0.000000 29 C 10.498771 9.277370 6.880771 0.000000 30 H 10.972014 9.929273 7.556192 1.098741 0.000000 31 H 11.040461 9.631527 7.189202 1.098886 1.760713 32 H 10.822094 9.608541 7.279392 1.095557 1.774713 33 H 8.750422 7.571267 5.168258 2.203568 2.570768 34 H 8.724361 7.573613 5.428073 2.691062 3.470928 31 32 33 34 31 H 0.000000 32 H 1.774042 0.000000 33 H 2.575737 3.104995 0.000000 34 H 3.452834 2.372115 3.053317 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2892078 0.3046380 0.2964693 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0520921214 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006444 0.011088 -0.006724 Rot= 1.000000 -0.000779 0.000330 -0.000285 Ang= -0.10 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937206772 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300239 -0.000177422 0.000400158 2 6 0.000669495 0.000174843 -0.000849156 3 6 -0.000459530 0.000502716 0.000438853 4 1 0.000168387 -0.000485440 -0.000078151 5 6 0.000077975 -0.000028989 -0.000034102 6 1 0.000003390 0.000008884 -0.000014563 7 1 0.000005219 0.000005629 0.000002922 8 1 0.000003495 0.000012259 -0.000010569 9 14 -0.000027277 0.000042671 -0.000041665 10 6 -0.000024361 -0.000018335 0.000006932 11 1 -0.000005717 -0.000008188 0.000005313 12 1 0.000024458 -0.000004224 0.000003774 13 1 0.000002650 -0.000009586 0.000003185 14 6 -0.000030353 0.000007444 -0.000043308 15 1 0.000014973 -0.000010499 -0.000000277 16 1 -0.000002081 -0.000011009 0.000015843 17 1 -0.000040249 -0.000095038 -0.000023226 18 6 0.000000123 -0.000026143 0.000029242 19 6 0.000009460 0.000001229 0.000001950 20 6 -0.000008932 -0.000000292 -0.000009565 21 6 -0.000007459 -0.000001882 0.000001159 22 6 -0.000009562 -0.000003851 0.000008108 23 6 -0.000008189 -0.000001861 0.000003283 24 1 0.000007576 -0.000004764 0.000005714 25 1 0.000001365 -0.000007323 0.000002551 26 1 -0.000003384 0.000000264 0.000003218 27 1 -0.000002401 0.000008261 0.000006635 28 1 -0.000010984 0.000013909 0.000014829 29 6 -0.000026317 -0.000007290 -0.000023963 30 1 0.000001209 0.000000869 -0.000001800 31 1 0.000007594 0.000006762 0.000010845 32 1 0.000007298 0.000006543 0.000009274 33 1 0.000023742 0.000119717 0.000080998 34 1 -0.000061373 -0.000009863 0.000075560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849156 RMS 0.000155726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377203 RMS 0.000072231 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-04 DEPred=-2.39D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 9.1892D-01 5.5515D-01 Trust test= 9.72D-01 RLast= 1.85D-01 DXMaxT set to 5.55D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00055 0.00123 0.00253 0.00290 Eigenvalues --- 0.00474 0.01013 0.01194 0.01984 0.02038 Eigenvalues --- 0.02085 0.02136 0.02171 0.02425 0.02514 Eigenvalues --- 0.02548 0.02647 0.02728 0.02841 0.02936 Eigenvalues --- 0.03216 0.03557 0.03882 0.04238 0.04618 Eigenvalues --- 0.04965 0.05038 0.05198 0.05258 0.05458 Eigenvalues --- 0.07017 0.07108 0.08199 0.08871 0.11567 Eigenvalues --- 0.11807 0.12155 0.12232 0.12424 0.12935 Eigenvalues --- 0.13227 0.13642 0.14056 0.14352 0.14588 Eigenvalues --- 0.14707 0.15072 0.15484 0.15738 0.15989 Eigenvalues --- 0.16039 0.16062 0.16153 0.16660 0.16823 Eigenvalues --- 0.17062 0.18433 0.18929 0.19410 0.19675 Eigenvalues --- 0.19916 0.21670 0.22057 0.22761 0.24344 Eigenvalues --- 0.28437 0.31828 0.32656 0.33405 0.33602 Eigenvalues --- 0.33743 0.33773 0.33895 0.33932 0.33975 Eigenvalues --- 0.34039 0.34097 0.34164 0.34382 0.34452 Eigenvalues --- 0.34666 0.35107 0.35137 0.35142 0.35166 Eigenvalues --- 0.35226 0.35530 0.35926 0.37881 0.41468 Eigenvalues --- 0.41883 0.45404 0.46170 0.48217 0.60228 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.65325640D-06 EMin= 4.34985666D-04 Quartic linear search produced a step of 0.00405. Iteration 1 RMS(Cart)= 0.00335859 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52687 0.00003 0.00000 0.00010 0.00010 2.52697 R2 2.84102 0.00001 0.00000 0.00001 0.00001 2.84103 R3 2.05772 0.00014 0.00000 0.00019 0.00019 2.05791 R4 2.86831 -0.00005 0.00001 0.00019 0.00019 2.86850 R5 2.06908 -0.00002 0.00000 -0.00011 -0.00011 2.06897 R6 2.08708 -0.00002 0.00000 -0.00002 -0.00002 2.08705 R7 2.92370 0.00002 0.00000 0.00000 0.00000 2.92370 R8 3.64072 -0.00009 0.00001 -0.00029 -0.00028 3.64044 R9 2.07530 0.00000 0.00000 -0.00002 -0.00002 2.07528 R10 2.06733 0.00001 0.00000 0.00004 0.00004 2.06737 R11 2.07298 -0.00001 0.00000 -0.00003 -0.00002 2.07295 R12 3.57638 0.00001 0.00000 0.00007 0.00006 3.57645 R13 3.59059 -0.00007 0.00000 -0.00012 -0.00011 3.59047 R14 3.58692 0.00002 0.00000 -0.00003 -0.00003 3.58689 R15 2.07189 0.00000 0.00000 0.00001 0.00001 2.07190 R16 2.07019 -0.00002 0.00000 -0.00007 -0.00007 2.07012 R17 2.07161 0.00000 0.00000 0.00002 0.00002 2.07163 R18 2.07258 -0.00001 0.00000 -0.00008 -0.00008 2.07250 R19 2.07255 -0.00001 0.00000 -0.00001 -0.00001 2.07255 R20 2.06952 0.00003 0.00000 0.00000 0.00000 2.06952 R21 2.66216 0.00000 0.00000 0.00000 0.00000 2.66216 R22 2.65741 0.00001 0.00000 -0.00002 -0.00002 2.65738 R23 2.63654 -0.00001 0.00000 -0.00002 -0.00002 2.63652 R24 2.05797 -0.00001 0.00000 -0.00003 -0.00003 2.05794 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63619 0.00000 0.00000 0.00000 0.00000 2.63618 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64000 0.00000 0.00000 0.00002 0.00002 2.64001 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05505 -0.00001 0.00000 -0.00002 -0.00002 2.05503 R32 2.07632 0.00000 0.00000 -0.00001 -0.00001 2.07631 R33 2.07659 -0.00001 0.00000 -0.00003 -0.00003 2.07657 R34 2.07030 -0.00001 0.00000 -0.00002 -0.00002 2.07028 A1 2.17212 0.00005 0.00000 0.00012 0.00012 2.17224 A2 2.09507 -0.00008 0.00000 -0.00029 -0.00030 2.09477 A3 2.01594 0.00003 0.00000 0.00017 0.00018 2.01612 A4 2.25917 -0.00034 -0.00001 -0.00092 -0.00093 2.25824 A5 2.03550 0.00017 0.00001 0.00044 0.00045 2.03594 A6 1.98811 0.00018 0.00001 0.00058 0.00059 1.98869 A7 1.87495 0.00001 0.00002 0.00000 0.00001 1.87497 A8 1.91036 0.00011 -0.00004 0.00030 0.00026 1.91062 A9 2.04112 -0.00024 0.00002 -0.00081 -0.00080 2.04032 A10 1.86365 -0.00022 -0.00012 -0.00072 -0.00084 1.86281 A11 1.83183 0.00019 0.00014 0.00026 0.00039 1.83222 A12 1.93156 0.00014 -0.00001 0.00092 0.00090 1.93246 A13 1.93343 -0.00001 0.00000 -0.00007 -0.00007 1.93337 A14 1.95277 0.00000 0.00000 -0.00017 -0.00017 1.95260 A15 1.94311 -0.00002 0.00000 0.00002 0.00002 1.94314 A16 1.88041 0.00001 0.00000 0.00012 0.00012 1.88053 A17 1.86879 0.00001 0.00000 0.00011 0.00011 1.86890 A18 1.88186 0.00000 0.00000 0.00000 0.00000 1.88185 A19 1.93158 0.00006 -0.00002 0.00011 0.00009 1.93167 A20 1.95856 -0.00015 0.00002 -0.00146 -0.00144 1.95711 A21 1.87598 0.00005 0.00001 0.00030 0.00031 1.87629 A22 1.92112 0.00002 -0.00001 0.00020 0.00018 1.92131 A23 1.91830 -0.00007 0.00001 -0.00018 -0.00017 1.91813 A24 1.85610 0.00009 -0.00001 0.00109 0.00108 1.85718 A25 1.94522 0.00001 0.00000 0.00007 0.00008 1.94530 A26 1.92590 -0.00002 -0.00001 -0.00032 -0.00034 1.92556 A27 1.95493 0.00000 0.00001 0.00004 0.00005 1.95498 A28 1.88128 0.00001 0.00000 0.00011 0.00011 1.88140 A29 1.88046 0.00000 0.00000 -0.00001 -0.00001 1.88044 A30 1.87284 0.00001 0.00000 0.00012 0.00013 1.87297 A31 1.91324 0.00003 -0.00001 0.00076 0.00075 1.91399 A32 1.94415 0.00000 0.00001 0.00006 0.00007 1.94422 A33 1.97772 -0.00013 0.00000 -0.00133 -0.00133 1.97639 A34 1.87224 0.00000 0.00000 0.00011 0.00011 1.87235 A35 1.87656 0.00006 -0.00001 0.00035 0.00034 1.87689 A36 1.87571 0.00005 0.00000 0.00011 0.00012 1.87583 A37 2.10324 -0.00002 0.00000 -0.00016 -0.00016 2.10309 A38 2.13409 0.00002 0.00000 0.00012 0.00012 2.13421 A39 2.04577 0.00000 0.00000 0.00004 0.00004 2.04581 A40 2.12281 0.00000 0.00000 -0.00001 -0.00001 2.12280 A41 2.09190 -0.00001 0.00000 -0.00005 -0.00005 2.09185 A42 2.06848 0.00000 0.00000 0.00006 0.00006 2.06853 A43 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09373 A44 2.09384 0.00000 0.00000 0.00004 0.00004 2.09387 A45 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A46 2.08723 0.00001 0.00000 0.00003 0.00003 2.08726 A47 2.09752 0.00000 0.00000 -0.00002 -0.00002 2.09750 A48 2.09843 0.00000 0.00000 -0.00001 -0.00001 2.09842 A49 2.09525 0.00000 0.00000 -0.00001 0.00000 2.09525 A50 2.09553 0.00000 0.00000 -0.00003 -0.00003 2.09551 A51 2.09240 0.00001 0.00000 0.00003 0.00003 2.09243 A52 2.12155 0.00000 0.00000 -0.00003 -0.00003 2.12152 A53 2.09013 0.00001 0.00000 0.00005 0.00005 2.09017 A54 2.07151 -0.00001 0.00000 -0.00001 -0.00001 2.07149 A55 1.94508 0.00000 0.00000 -0.00009 -0.00009 1.94499 A56 1.94401 -0.00001 0.00000 0.00003 0.00003 1.94404 A57 1.94534 -0.00001 0.00000 -0.00007 -0.00007 1.94526 A58 1.85856 0.00000 0.00000 0.00003 0.00003 1.85859 A59 1.88416 0.00000 0.00000 0.00001 0.00001 1.88418 A60 1.88294 0.00001 0.00000 0.00011 0.00010 1.88304 D1 3.10330 0.00015 0.00008 0.00239 0.00246 3.10577 D2 -0.00518 -0.00012 -0.00009 -0.00181 -0.00190 -0.00709 D3 -0.02704 0.00014 0.00009 0.00286 0.00295 -0.02409 D4 -3.13553 -0.00012 -0.00008 -0.00134 -0.00142 -3.13695 D5 2.12458 0.00000 0.00000 0.00078 0.00078 2.12536 D6 -2.08571 0.00000 0.00000 0.00077 0.00078 -2.08493 D7 0.01829 0.00000 0.00000 0.00087 0.00088 0.01917 D8 -1.02780 0.00001 -0.00001 0.00032 0.00032 -1.02748 D9 1.04510 0.00000 -0.00001 0.00032 0.00031 1.04540 D10 -3.13409 0.00001 -0.00001 0.00042 0.00041 -3.13368 D11 -1.57080 -0.00038 0.00000 0.00000 0.00000 -1.57080 D12 2.69512 -0.00018 0.00016 0.00070 0.00085 2.69597 D13 0.48139 -0.00027 0.00020 -0.00018 0.00002 0.48142 D14 1.53842 -0.00012 0.00017 0.00410 0.00427 1.54269 D15 -0.47884 0.00008 0.00032 0.00480 0.00512 -0.47372 D16 -2.69257 -0.00002 0.00037 0.00393 0.00429 -2.68828 D17 0.93106 0.00002 -0.00001 0.00028 0.00027 0.93133 D18 3.02963 0.00002 -0.00001 0.00027 0.00026 3.02989 D19 -1.14644 0.00002 -0.00001 0.00017 0.00016 -1.14629 D20 -1.09341 0.00007 0.00006 0.00052 0.00058 -1.09283 D21 1.00516 0.00008 0.00006 0.00051 0.00057 1.00573 D22 3.11228 0.00008 0.00006 0.00041 0.00047 3.11274 D23 -3.07775 -0.00010 -0.00004 0.00016 0.00013 -3.07762 D24 -0.97918 -0.00010 -0.00003 0.00015 0.00012 -0.97906 D25 1.12794 -0.00010 -0.00004 0.00005 0.00001 1.12795 D26 0.96129 0.00005 -0.00013 0.00162 0.00149 0.96278 D27 -1.19228 0.00008 -0.00012 0.00234 0.00222 -1.19005 D28 3.05624 0.00003 -0.00012 0.00165 0.00153 3.05777 D29 3.03679 0.00006 0.00000 0.00133 0.00133 3.03812 D30 0.88323 0.00009 0.00002 0.00204 0.00206 0.88528 D31 -1.15145 0.00004 0.00001 0.00135 0.00137 -1.15008 D32 -1.24199 -0.00003 -0.00007 0.00106 0.00099 -1.24101 D33 2.88763 0.00000 -0.00006 0.00177 0.00172 2.88934 D34 0.85296 -0.00005 -0.00006 0.00108 0.00102 0.85398 D35 3.13584 0.00006 0.00001 0.00157 0.00158 3.13742 D36 -1.05776 0.00006 0.00000 0.00155 0.00155 -1.05621 D37 1.02753 0.00006 0.00000 0.00151 0.00151 1.02904 D38 -0.97232 -0.00007 0.00002 -0.00008 -0.00007 -0.97239 D39 1.11727 -0.00007 0.00001 -0.00011 -0.00010 1.11717 D40 -3.08063 -0.00007 0.00001 -0.00015 -0.00014 -3.08076 D41 1.06641 0.00001 0.00001 0.00125 0.00125 1.06767 D42 -3.12719 0.00001 0.00000 0.00122 0.00122 -3.12596 D43 -1.04189 0.00001 0.00000 0.00119 0.00118 -1.04071 D44 -2.96062 -0.00002 0.00009 0.00493 0.00502 -2.95560 D45 -0.89126 0.00000 0.00009 0.00560 0.00568 -0.88557 D46 1.22630 -0.00003 0.00010 0.00483 0.00493 1.23123 D47 1.16315 0.00000 0.00010 0.00569 0.00579 1.16894 D48 -3.05067 0.00001 0.00010 0.00635 0.00645 -3.04422 D49 -0.93312 -0.00002 0.00012 0.00559 0.00570 -0.92742 D50 -0.91403 0.00001 0.00010 0.00517 0.00526 -0.90877 D51 1.15533 0.00003 0.00010 0.00583 0.00593 1.16126 D52 -3.01030 0.00000 0.00011 0.00507 0.00518 -3.00512 D53 1.07790 -0.00005 0.00000 0.00123 0.00123 1.07913 D54 -2.07774 -0.00005 0.00000 0.00133 0.00133 -2.07641 D55 -3.10193 0.00001 -0.00001 0.00144 0.00143 -3.10050 D56 0.02561 0.00000 -0.00001 0.00154 0.00153 0.02714 D57 -1.02290 0.00005 -0.00002 0.00220 0.00218 -1.02071 D58 2.10464 0.00005 -0.00002 0.00230 0.00228 2.10692 D59 3.12954 0.00000 0.00000 0.00019 0.00018 3.12972 D60 -0.01158 0.00000 0.00000 0.00050 0.00050 -0.01108 D61 0.00131 0.00000 0.00000 0.00009 0.00009 0.00140 D62 -3.13981 0.00001 0.00000 0.00041 0.00040 -3.13941 D63 -3.12677 0.00000 0.00000 -0.00021 -0.00021 -3.12698 D64 0.01336 0.00000 0.00000 -0.00026 -0.00026 0.01310 D65 0.00121 0.00000 0.00000 -0.00011 -0.00011 0.00109 D66 3.14134 0.00000 0.00000 -0.00016 -0.00016 3.14117 D67 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00275 D68 3.14068 0.00000 0.00000 0.00008 0.00008 3.14076 D69 3.13837 -0.00001 0.00000 -0.00031 -0.00031 3.13806 D70 -0.00138 0.00000 0.00000 -0.00023 -0.00023 -0.00161 D71 0.00167 0.00000 0.00000 -0.00008 -0.00008 0.00159 D72 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D73 3.14141 0.00000 0.00000 -0.00015 -0.00015 3.14126 D74 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D75 0.00079 0.00000 0.00000 0.00005 0.00005 0.00085 D76 -3.14140 0.00000 0.00000 0.00010 0.00010 -3.14130 D77 -3.14099 0.00000 0.00000 -0.00003 -0.00003 -3.14102 D78 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D79 -0.00227 0.00000 0.00000 0.00004 0.00004 -0.00222 D80 3.14077 0.00000 0.00000 0.00010 0.00010 3.14087 D81 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D82 -0.00022 0.00000 0.00000 0.00005 0.00005 -0.00017 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.015935 0.001800 NO RMS Displacement 0.003361 0.001200 NO Predicted change in Energy=-1.828038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510191 0.620363 0.459394 2 6 0 0.485442 -0.154959 0.901817 3 6 0 1.573566 0.157982 1.912862 4 1 0 2.430197 0.578952 1.357240 5 6 0 2.066929 -1.156413 2.562972 6 1 0 2.364522 -1.882970 1.795134 7 1 0 2.928581 -0.989734 3.216133 8 1 0 1.277272 -1.626159 3.162220 9 14 0 1.159992 1.471427 3.260071 10 6 0 -0.411816 0.993091 4.199459 11 1 0 -0.656886 1.730500 4.972933 12 1 0 -1.262692 0.933519 3.512074 13 1 0 -0.317563 0.015938 4.687388 14 6 0 0.977230 3.215052 2.527711 15 1 0 0.932717 3.952844 3.337946 16 1 0 1.835350 3.475842 1.896468 17 1 0 0.073656 3.336339 1.920929 18 6 0 2.631228 1.544165 4.457134 19 6 0 3.906855 1.928924 3.999611 20 6 0 5.001363 2.003950 4.861570 21 6 0 4.845662 1.696606 6.215037 22 6 0 3.592902 1.313986 6.694873 23 6 0 2.503251 1.238812 5.823828 24 1 0 1.536949 0.937472 6.221388 25 1 0 3.462935 1.073274 7.747233 26 1 0 5.695696 1.755572 6.890105 27 1 0 5.974265 2.303350 4.479324 28 1 0 4.054092 2.176913 2.949480 29 6 0 -1.509160 0.208287 -0.585830 30 1 0 -2.537437 0.264181 -0.202756 31 1 0 -1.466786 0.868753 -1.463046 32 1 0 -1.331422 -0.817237 -0.927783 33 1 0 -0.631176 1.628840 0.852146 34 1 0 0.558351 -1.156832 0.466347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337216 0.000000 3 C 2.582326 1.517945 0.000000 4 H 3.074691 2.127935 1.104422 0.000000 5 C 3.771408 2.502688 1.547153 2.144118 0.000000 6 H 4.039165 2.704622 2.192021 2.501424 1.098191 7 H 4.692246 3.467252 2.202687 2.482870 1.094004 8 H 3.942988 2.810844 2.198146 3.074037 1.096958 9 Si 3.370106 2.943045 1.926436 2.455748 2.866011 10 C 3.759878 3.605209 3.141286 4.040638 3.666419 11 H 4.650372 4.629672 4.100216 4.891767 4.643419 12 H 3.159616 3.324786 3.347133 4.290274 4.044129 13 H 4.275321 3.873574 3.360736 4.353970 3.401962 14 C 3.636313 3.773906 3.174797 3.229573 4.505373 15 H 4.633948 4.796752 4.103965 4.189128 5.290701 16 H 3.964910 3.999288 3.328213 3.006091 4.685685 17 H 3.139026 3.660235 3.514506 3.670724 4.956831 18 C 5.167576 4.486836 3.084392 3.252905 3.346550 19 C 5.809971 5.064086 3.596525 3.314373 3.868922 20 C 7.188233 6.382326 4.883879 4.574040 4.886957 21 C 7.935419 7.118294 5.619847 5.539116 5.403577 22 C 7.496511 6.735994 5.318054 5.512031 5.050155 23 C 6.183888 5.499123 4.162712 4.515657 4.069479 24 H 6.123064 5.531447 4.378623 4.958464 4.248439 25 H 8.312849 7.565299 6.200594 6.491757 5.813510 26 H 9.008650 8.164341 6.657116 6.531501 6.353871 27 H 7.812839 6.997786 5.527701 5.028058 5.559643 28 H 5.427343 4.729251 3.362093 2.779522 3.899906 29 C 1.503409 2.514653 3.968525 4.408112 4.956387 30 H 2.162183 3.245545 4.624658 5.216326 5.555855 31 H 2.161608 3.232918 4.598445 4.819179 5.726890 32 H 2.159948 2.662150 4.178429 4.617408 4.883564 33 H 1.088999 2.105052 2.854721 3.275575 4.238435 34 H 2.073705 1.094851 2.202680 2.703783 2.582952 6 7 8 9 10 6 H 0.000000 7 H 1.770670 0.000000 8 H 1.765499 1.770527 0.000000 9 Si 3.853428 3.031031 3.101350 0.000000 10 C 4.664821 4.007091 3.284716 1.892573 0.000000 11 H 5.681943 4.831314 4.276308 2.510390 1.096400 12 H 4.902772 4.620957 3.622950 2.494443 1.095461 13 H 4.377735 3.703163 2.750658 2.517707 1.096261 14 C 5.333955 4.686354 4.891825 1.899995 3.108263 15 H 6.203793 5.331733 5.592394 2.493020 3.363050 16 H 5.385829 4.783099 5.286208 2.516586 4.064182 17 H 5.701322 5.342570 5.255082 2.539946 3.304268 18 C 4.347715 2.837101 3.682520 1.898100 3.103256 19 C 4.665730 3.176384 4.500505 2.881229 4.423420 20 C 5.609288 3.995752 5.471229 4.195774 5.546417 21 C 6.205236 4.459265 5.752727 4.729343 5.674378 22 C 5.978033 4.224935 5.146478 4.212090 4.729465 23 C 5.098543 3.456500 4.098200 2.903671 3.346129 24 H 5.313331 3.831751 3.999768 3.032590 2.808732 25 H 6.735976 5.007235 5.752079 5.059318 5.254220 26 H 7.091856 5.356463 6.697440 5.816399 6.717340 27 H 6.144948 4.660069 6.263988 5.035464 6.525116 28 H 4.546406 3.371280 4.713740 2.994995 4.786253 29 C 5.004774 5.965209 5.017696 4.848799 4.971828 30 H 5.712357 6.567987 5.426643 5.207648 4.942577 31 H 5.732944 6.683408 5.928535 5.437924 5.761283 32 H 4.712756 5.945538 4.918106 5.383609 5.514669 33 H 4.711289 5.011710 4.424210 3.005190 3.414205 34 H 2.356948 3.634176 2.829283 3.882603 4.415825 11 12 13 14 15 11 H 0.000000 12 H 1.770957 0.000000 13 H 1.770988 1.765386 0.000000 14 C 3.294441 3.345387 4.071244 0.000000 15 H 3.184153 3.737173 4.345506 1.096722 0.000000 16 H 4.326905 4.321048 4.939151 1.096745 1.766391 17 H 3.525215 3.176651 4.339518 1.095145 1.768050 18 C 3.333536 4.053225 3.329244 3.041421 3.152658 19 C 4.670595 5.287035 4.688098 3.521834 3.657806 20 C 5.665948 6.496564 5.680978 4.807006 4.761670 21 C 5.641100 6.723116 5.640678 5.555791 5.355314 22 C 4.604266 5.818227 4.583303 5.274564 5.030816 23 C 3.309419 4.429418 3.277791 4.135052 4.001519 24 H 2.645835 3.895945 2.577129 4.375375 4.215661 25 H 5.010151 6.347256 4.977226 6.165173 5.842580 26 H 6.635622 7.778562 6.636081 6.589725 6.334967 27 H 6.674127 7.428698 6.697959 5.441539 5.425936 28 H 5.146549 5.489147 5.177018 3.274554 3.612177 29 C 5.826093 4.168876 5.409596 4.991684 5.948150 30 H 5.698625 3.984087 5.376149 5.340036 6.179383 31 H 6.543728 4.979726 6.314733 5.234929 6.190215 32 H 6.462539 4.773070 5.766475 5.790481 6.787963 33 H 4.122121 2.820904 4.172396 2.812571 3.745124 34 H 5.488424 4.118521 4.467639 4.851603 5.873246 16 17 18 19 20 16 H 0.000000 17 H 1.767379 0.000000 18 C 3.304816 4.023108 0.000000 19 C 3.332762 4.582047 1.408755 0.000000 20 C 4.580604 5.891089 2.447961 1.395188 0.000000 21 C 5.556770 6.625717 2.831462 2.417321 1.396630 22 C 5.548631 6.266223 2.446483 2.782292 2.412636 23 C 4.568868 5.053234 1.406227 2.402941 2.784231 24 H 5.023674 5.137094 2.162895 3.396428 3.871518 25 H 6.530913 7.110169 3.426110 3.869609 3.399996 26 H 6.542019 7.668042 3.918547 3.403668 2.158412 27 H 5.017619 6.513804 3.428229 2.155111 1.087331 28 H 2.778285 4.271541 2.167472 1.089015 2.140870 29 C 5.293814 4.309740 6.660245 7.302060 8.676721 30 H 5.817455 4.556973 7.075876 7.871478 9.247038 31 H 5.383991 4.462424 7.231765 7.735671 9.117368 32 H 6.036172 5.228919 7.090567 7.698062 9.032158 33 H 3.253579 2.134159 4.862755 5.530851 6.923994 34 H 5.013745 4.747559 5.245815 5.763533 7.003491 21 22 23 24 25 21 C 0.000000 22 C 1.395008 0.000000 23 C 2.418575 1.397036 0.000000 24 H 3.394688 2.143105 1.087475 0.000000 25 H 2.155946 1.087334 2.155895 2.460908 0.000000 26 H 1.087084 2.157511 3.405244 4.290880 2.487051 27 H 2.157448 3.399763 3.871546 4.958850 4.301058 28 H 3.394280 3.871086 3.398091 4.310175 4.958420 29 C 9.426062 8.958920 7.631851 7.493244 9.742170 30 H 9.886863 9.287650 7.916954 7.636987 9.993069 31 H 9.974232 9.609908 8.306424 8.250920 10.448600 32 H 9.772187 9.321801 8.032205 7.900455 10.090381 33 H 7.665568 7.216608 5.890194 5.831596 8.038198 34 H 7.718197 7.355812 6.182584 6.201955 8.149925 26 27 28 29 30 26 H 0.000000 27 H 2.487876 0.000000 28 H 4.289629 2.458347 0.000000 29 C 10.497316 9.276137 6.879221 0.000000 30 H 10.968929 9.926185 7.552708 1.098738 0.000000 31 H 11.039146 9.630113 7.187612 1.098871 1.760719 32 H 10.822158 9.609783 7.280238 1.095546 1.774711 33 H 8.746560 7.565926 5.162454 2.203770 2.570787 34 H 8.725770 7.576870 5.431391 2.691697 3.471438 31 32 33 34 31 H 0.000000 32 H 1.774089 0.000000 33 H 2.576062 3.105122 0.000000 34 H 3.453511 2.372797 3.053487 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893145 0.3046678 0.2965675 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0965946571 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000957 0.000189 -0.000290 Rot= 1.000000 -0.000060 0.000031 -0.000085 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937208714 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250385 -0.000157194 0.000335644 2 6 0.000458768 0.000178674 -0.000563626 3 6 -0.000350198 0.000405554 0.000267622 4 1 0.000159993 -0.000401403 -0.000067057 5 6 0.000021378 0.000005114 0.000002365 6 1 0.000008161 0.000004858 -0.000005187 7 1 0.000003683 -0.000000556 -0.000000675 8 1 0.000000550 -0.000004447 -0.000001791 9 14 0.000001658 -0.000004114 -0.000004482 10 6 0.000004639 -0.000010803 -0.000001366 11 1 -0.000003202 -0.000008031 0.000000069 12 1 -0.000004947 -0.000010109 0.000005619 13 1 0.000001181 -0.000003402 -0.000006876 14 6 -0.000006814 0.000008090 0.000001608 15 1 -0.000007751 -0.000001949 0.000009064 16 1 -0.000007929 -0.000003169 0.000008099 17 1 -0.000008039 -0.000009335 0.000009033 18 6 0.000002506 -0.000001474 -0.000014288 19 6 0.000005823 0.000011760 0.000010167 20 6 -0.000006318 0.000001174 -0.000006680 21 6 -0.000001577 -0.000000059 0.000003925 22 6 -0.000012198 -0.000004460 0.000002242 23 6 0.000002997 -0.000006216 0.000014688 24 1 0.000000771 -0.000007766 0.000002864 25 1 -0.000001997 -0.000008448 0.000002334 26 1 -0.000004661 -0.000000576 0.000003216 27 1 -0.000003126 0.000006584 0.000004725 28 1 -0.000003222 0.000003522 0.000008303 29 6 -0.000001967 0.000001620 -0.000007654 30 1 0.000000460 -0.000000673 -0.000003369 31 1 0.000002561 0.000005395 -0.000002504 32 1 0.000004605 0.000002204 -0.000004367 33 1 -0.000002960 0.000001028 0.000000674 34 1 -0.000002443 0.000008607 -0.000002340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563626 RMS 0.000113477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340466 RMS 0.000041402 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-06 DEPred=-1.83D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 9.3365D-01 6.2171D-02 Trust test= 1.06D+00 RLast= 2.07D-02 DXMaxT set to 5.55D-01 ITU= 1 1 0 Eigenvalues --- 0.00044 0.00052 0.00123 0.00252 0.00290 Eigenvalues --- 0.00475 0.01009 0.01194 0.01985 0.02038 Eigenvalues --- 0.02085 0.02136 0.02171 0.02423 0.02514 Eigenvalues --- 0.02548 0.02646 0.02728 0.02842 0.02941 Eigenvalues --- 0.03217 0.03560 0.03873 0.04231 0.04578 Eigenvalues --- 0.04965 0.05023 0.05200 0.05258 0.05457 Eigenvalues --- 0.07017 0.07108 0.08193 0.08797 0.11572 Eigenvalues --- 0.11807 0.12159 0.12230 0.12426 0.12939 Eigenvalues --- 0.13220 0.13674 0.14053 0.14368 0.14576 Eigenvalues --- 0.14707 0.15084 0.15464 0.15743 0.15988 Eigenvalues --- 0.16039 0.16071 0.16151 0.16651 0.16826 Eigenvalues --- 0.17057 0.18470 0.18967 0.19507 0.19675 Eigenvalues --- 0.19935 0.21670 0.22056 0.22754 0.24327 Eigenvalues --- 0.28149 0.31840 0.32761 0.33425 0.33609 Eigenvalues --- 0.33742 0.33772 0.33895 0.33937 0.33995 Eigenvalues --- 0.34043 0.34097 0.34166 0.34381 0.34443 Eigenvalues --- 0.34668 0.35104 0.35136 0.35142 0.35154 Eigenvalues --- 0.35223 0.35533 0.35895 0.38295 0.41463 Eigenvalues --- 0.41883 0.45404 0.46170 0.48212 0.60227 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20006647D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06496 -0.06496 Iteration 1 RMS(Cart)= 0.00227387 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52697 -0.00001 0.00001 -0.00002 -0.00001 2.52696 R2 2.84103 0.00001 0.00000 0.00002 0.00002 2.84106 R3 2.05791 0.00000 0.00001 -0.00002 -0.00001 2.05790 R4 2.86850 0.00001 0.00001 0.00002 0.00003 2.86854 R5 2.06897 -0.00001 -0.00001 -0.00001 -0.00001 2.06895 R6 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R7 2.92370 0.00002 0.00000 0.00004 0.00004 2.92374 R8 3.64044 0.00000 -0.00002 -0.00004 -0.00006 3.64038 R9 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R10 2.06737 0.00000 0.00000 0.00001 0.00001 2.06738 R11 2.07295 0.00001 0.00000 0.00002 0.00002 2.07297 R12 3.57645 0.00000 0.00000 0.00000 0.00000 3.57645 R13 3.59047 -0.00001 -0.00001 0.00001 0.00000 3.59047 R14 3.58689 0.00001 0.00000 0.00002 0.00002 3.58691 R15 2.07190 0.00000 0.00000 0.00000 0.00001 2.07190 R16 2.07012 0.00000 0.00000 0.00003 0.00002 2.07014 R17 2.07163 -0.00001 0.00000 -0.00002 -0.00002 2.07161 R18 2.07250 0.00000 -0.00001 0.00001 0.00000 2.07251 R19 2.07255 0.00000 0.00000 -0.00001 -0.00001 2.07253 R20 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 R21 2.66216 0.00000 0.00000 0.00000 0.00000 2.66216 R22 2.65738 0.00001 0.00000 0.00002 0.00002 2.65740 R23 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63651 R24 2.05794 0.00000 0.00000 0.00000 -0.00001 2.05793 R25 2.63925 0.00000 0.00000 0.00001 0.00001 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63618 0.00000 0.00000 0.00001 0.00000 2.63619 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64001 -0.00001 0.00000 -0.00001 -0.00001 2.64000 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05503 0.00000 0.00000 0.00000 0.00000 2.05503 R32 2.07631 0.00000 0.00000 0.00001 0.00001 2.07632 R33 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R34 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 A1 2.17224 0.00000 0.00001 0.00000 0.00001 2.17225 A2 2.09477 0.00000 -0.00002 0.00000 -0.00002 2.09476 A3 2.01612 0.00000 0.00001 -0.00001 0.00001 2.01612 A4 2.25824 0.00000 -0.00006 0.00007 0.00001 2.25825 A5 2.03594 0.00000 0.00003 -0.00005 -0.00002 2.03592 A6 1.98869 0.00000 0.00004 -0.00001 0.00003 1.98872 A7 1.87497 -0.00002 0.00000 -0.00010 -0.00010 1.87487 A8 1.91062 -0.00001 0.00002 0.00009 0.00010 1.91072 A9 2.04032 0.00003 -0.00005 0.00010 0.00005 2.04037 A10 1.86281 -0.00012 -0.00005 0.00007 0.00002 1.86283 A11 1.83222 0.00012 0.00003 0.00009 0.00011 1.83234 A12 1.93246 -0.00002 0.00006 -0.00024 -0.00018 1.93228 A13 1.93337 0.00000 0.00000 0.00004 0.00003 1.93340 A14 1.95260 0.00001 -0.00001 0.00002 0.00001 1.95261 A15 1.94314 0.00000 0.00000 -0.00003 -0.00003 1.94311 A16 1.88053 0.00000 0.00001 -0.00002 -0.00002 1.88052 A17 1.86890 0.00000 0.00001 0.00001 0.00001 1.86892 A18 1.88185 0.00000 0.00000 -0.00001 -0.00001 1.88184 A19 1.93167 0.00001 0.00001 -0.00004 -0.00004 1.93163 A20 1.95711 -0.00001 -0.00009 0.00031 0.00021 1.95733 A21 1.87629 0.00000 0.00002 -0.00015 -0.00013 1.87616 A22 1.92131 0.00000 0.00001 -0.00019 -0.00017 1.92113 A23 1.91813 -0.00001 -0.00001 0.00006 0.00004 1.91817 A24 1.85718 0.00001 0.00007 0.00003 0.00010 1.85728 A25 1.94530 0.00000 0.00001 -0.00001 0.00000 1.94530 A26 1.92556 0.00001 -0.00002 0.00000 -0.00003 1.92554 A27 1.95498 0.00000 0.00000 0.00002 0.00003 1.95500 A28 1.88140 0.00000 0.00001 -0.00006 -0.00005 1.88134 A29 1.88044 0.00000 0.00000 0.00001 0.00001 1.88045 A30 1.87297 0.00000 0.00001 0.00003 0.00004 1.87301 A31 1.91399 0.00000 0.00005 -0.00010 -0.00005 1.91394 A32 1.94422 0.00000 0.00000 0.00012 0.00012 1.94434 A33 1.97639 -0.00001 -0.00009 -0.00009 -0.00017 1.97622 A34 1.87235 0.00000 0.00001 0.00006 0.00007 1.87242 A35 1.87689 0.00000 0.00002 -0.00007 -0.00005 1.87685 A36 1.87583 0.00001 0.00001 0.00008 0.00009 1.87592 A37 2.10309 0.00001 -0.00001 0.00003 0.00002 2.10311 A38 2.13421 0.00000 0.00001 -0.00002 -0.00002 2.13419 A39 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 A40 2.12280 0.00000 0.00000 0.00001 0.00001 2.12281 A41 2.09185 0.00000 0.00000 -0.00001 -0.00002 2.09183 A42 2.06853 0.00000 0.00000 0.00000 0.00001 2.06854 A43 2.09373 0.00000 0.00000 -0.00001 -0.00001 2.09372 A44 2.09387 0.00000 0.00000 -0.00001 0.00000 2.09387 A45 2.09558 0.00000 0.00000 0.00001 0.00001 2.09559 A46 2.08726 0.00000 0.00000 0.00000 0.00001 2.08727 A47 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A48 2.09842 0.00000 0.00000 -0.00001 -0.00001 2.09841 A49 2.09525 0.00000 0.00000 0.00000 0.00000 2.09524 A50 2.09551 0.00000 0.00000 0.00001 0.00001 2.09551 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09017 0.00000 0.00000 0.00002 0.00002 2.09019 A54 2.07149 0.00000 0.00000 -0.00002 -0.00002 2.07147 A55 1.94499 0.00000 -0.00001 -0.00001 -0.00001 1.94497 A56 1.94404 0.00000 0.00000 0.00000 0.00001 1.94404 A57 1.94526 0.00000 0.00000 0.00001 0.00001 1.94527 A58 1.85859 0.00000 0.00000 -0.00001 -0.00001 1.85858 A59 1.88418 0.00000 0.00000 -0.00001 -0.00001 1.88417 A60 1.88304 0.00000 0.00001 0.00001 0.00001 1.88306 D1 3.10577 0.00009 0.00016 0.00009 0.00025 3.10602 D2 -0.00709 -0.00009 -0.00012 -0.00004 -0.00016 -0.00725 D3 -0.02409 0.00009 0.00019 0.00014 0.00034 -0.02376 D4 -3.13695 -0.00009 -0.00009 0.00001 -0.00008 -3.13702 D5 2.12536 0.00000 0.00005 0.00031 0.00036 2.12573 D6 -2.08493 0.00000 0.00005 0.00030 0.00035 -2.08458 D7 0.01917 0.00000 0.00006 0.00032 0.00038 0.01954 D8 -1.02748 0.00000 0.00002 0.00026 0.00028 -1.02720 D9 1.04540 0.00000 0.00002 0.00025 0.00027 1.04567 D10 -3.13368 0.00000 0.00003 0.00027 0.00029 -3.13339 D11 -1.57080 -0.00034 0.00000 0.00000 0.00000 -1.57080 D12 2.69597 -0.00018 0.00006 -0.00007 -0.00002 2.69596 D13 0.48142 -0.00017 0.00000 0.00010 0.00010 0.48152 D14 1.54269 -0.00016 0.00028 0.00013 0.00040 1.54310 D15 -0.47372 -0.00001 0.00033 0.00005 0.00039 -0.47333 D16 -2.68828 0.00000 0.00028 0.00023 0.00050 -2.68777 D17 0.93133 -0.00004 0.00002 0.00032 0.00033 0.93166 D18 3.02989 -0.00004 0.00002 0.00032 0.00034 3.03023 D19 -1.14629 -0.00004 0.00001 0.00030 0.00032 -1.14597 D20 -1.09283 0.00005 0.00004 0.00036 0.00039 -1.09244 D21 1.00573 0.00006 0.00004 0.00036 0.00040 1.00613 D22 3.11274 0.00005 0.00003 0.00034 0.00037 3.11312 D23 -3.07762 -0.00002 0.00001 0.00033 0.00034 -3.07728 D24 -0.97906 -0.00002 0.00001 0.00034 0.00035 -0.97872 D25 1.12795 -0.00002 0.00000 0.00032 0.00032 1.12827 D26 0.96278 -0.00003 0.00010 0.00146 0.00156 0.96434 D27 -1.19005 -0.00002 0.00014 0.00152 0.00166 -1.18839 D28 3.05777 -0.00003 0.00010 0.00141 0.00151 3.05927 D29 3.03812 0.00006 0.00009 0.00145 0.00154 3.03966 D30 0.88528 0.00006 0.00013 0.00151 0.00164 0.88693 D31 -1.15008 0.00006 0.00009 0.00140 0.00149 -1.14859 D32 -1.24101 -0.00002 0.00006 0.00147 0.00154 -1.23947 D33 2.88934 -0.00002 0.00011 0.00153 0.00164 2.89098 D34 0.85398 -0.00002 0.00007 0.00142 0.00148 0.85546 D35 3.13742 0.00000 0.00010 0.00094 0.00104 3.13846 D36 -1.05621 0.00000 0.00010 0.00086 0.00096 -1.05525 D37 1.02904 0.00000 0.00010 0.00092 0.00101 1.03006 D38 -0.97239 0.00000 0.00000 0.00117 0.00116 -0.97122 D39 1.11717 0.00000 -0.00001 0.00109 0.00108 1.11825 D40 -3.08076 0.00000 -0.00001 0.00114 0.00113 -3.07963 D41 1.06767 0.00000 0.00008 0.00112 0.00121 1.06887 D42 -3.12596 0.00000 0.00008 0.00104 0.00112 -3.12484 D43 -1.04071 0.00000 0.00008 0.00110 0.00118 -1.03953 D44 -2.95560 0.00000 0.00033 0.00296 0.00329 -2.95231 D45 -0.88557 0.00000 0.00037 0.00305 0.00341 -0.88216 D46 1.23123 0.00000 0.00032 0.00318 0.00350 1.23473 D47 1.16894 0.00000 0.00038 0.00294 0.00331 1.17225 D48 -3.04422 0.00000 0.00042 0.00302 0.00344 -3.04078 D49 -0.92742 0.00000 0.00037 0.00315 0.00353 -0.92389 D50 -0.90877 0.00000 0.00034 0.00296 0.00330 -0.90547 D51 1.16126 0.00000 0.00039 0.00304 0.00343 1.16469 D52 -3.00512 0.00000 0.00034 0.00317 0.00351 -3.00161 D53 1.07913 0.00000 0.00008 -0.00206 -0.00198 1.07715 D54 -2.07641 0.00000 0.00009 -0.00228 -0.00220 -2.07861 D55 -3.10050 0.00000 0.00009 -0.00218 -0.00209 -3.10258 D56 0.02714 0.00000 0.00010 -0.00240 -0.00230 0.02484 D57 -1.02071 0.00000 0.00014 -0.00236 -0.00221 -1.02293 D58 2.10692 0.00000 0.00015 -0.00257 -0.00243 2.10450 D59 3.12972 0.00000 0.00001 -0.00017 -0.00016 3.12956 D60 -0.01108 0.00000 0.00003 -0.00028 -0.00024 -0.01133 D61 0.00140 0.00000 0.00001 0.00003 0.00004 0.00144 D62 -3.13941 0.00000 0.00003 -0.00007 -0.00004 -3.13945 D63 -3.12698 0.00000 -0.00001 0.00022 0.00020 -3.12678 D64 0.01310 0.00000 -0.00002 0.00023 0.00021 0.01331 D65 0.00109 0.00000 -0.00001 0.00001 0.00000 0.00109 D66 3.14117 0.00000 -0.00001 0.00002 0.00001 3.14118 D67 -0.00275 0.00000 0.00000 -0.00004 -0.00004 -0.00280 D68 3.14076 0.00000 0.00001 -0.00006 -0.00005 3.14071 D69 3.13806 0.00000 -0.00002 0.00006 0.00004 3.13810 D70 -0.00161 0.00000 -0.00002 0.00005 0.00003 -0.00158 D71 0.00159 0.00000 -0.00001 0.00001 0.00000 0.00160 D72 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D73 3.14126 0.00000 -0.00001 0.00002 0.00001 3.14127 D74 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D75 0.00085 0.00000 0.00000 0.00003 0.00003 0.00088 D76 -3.14130 0.00000 0.00001 -0.00003 -0.00002 -3.14131 D77 -3.14102 0.00000 0.00000 0.00004 0.00004 -3.14098 D78 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D79 -0.00222 0.00000 0.00000 -0.00004 -0.00004 -0.00226 D80 3.14087 0.00000 0.00001 -0.00005 -0.00005 3.14082 D81 3.13992 0.00000 0.00000 0.00002 0.00002 3.13994 D82 -0.00017 0.00000 0.00000 0.00000 0.00001 -0.00017 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008710 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-6.701379D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508983 0.621431 0.458400 2 6 0 0.485949 -0.154496 0.901319 3 6 0 1.573466 0.157597 1.913305 4 1 0 2.430657 0.578342 1.358379 5 6 0 2.065812 -1.157181 2.563462 6 1 0 2.364015 -1.883564 1.795697 7 1 0 2.926832 -0.990972 3.217584 8 1 0 1.275391 -1.626905 3.161736 9 14 0 1.159521 1.470625 3.260762 10 6 0 -0.411639 0.991110 4.200632 11 1 0 -0.657536 1.728808 4.973572 12 1 0 -1.262504 0.930086 3.513344 13 1 0 -0.316213 0.014438 4.689272 14 6 0 0.975094 3.214314 2.528968 15 1 0 0.933781 3.952118 3.339363 16 1 0 1.831020 3.474712 1.894605 17 1 0 0.069321 3.335916 1.925538 18 6 0 2.631231 1.543976 4.457223 19 6 0 3.906984 1.927199 3.998760 20 6 0 5.001786 2.002820 4.860280 21 6 0 4.846255 1.697684 6.214271 22 6 0 3.593372 1.316659 6.695061 23 6 0 2.503437 1.240831 5.824438 24 1 0 1.537064 0.940721 6.222751 25 1 0 3.463541 1.077654 7.747830 26 1 0 5.696517 1.757116 6.889008 27 1 0 5.974781 2.300954 4.477284 28 1 0 4.054089 2.173417 2.948197 29 6 0 -1.507547 0.210063 -0.587508 30 1 0 -2.536049 0.266824 -0.205156 31 1 0 -1.464031 0.870422 -1.464750 32 1 0 -1.330407 -0.815640 -0.929241 33 1 0 -0.629596 1.629938 0.851174 34 1 0 0.558461 -1.156389 0.465850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337209 0.000000 3 C 2.582341 1.517963 0.000000 4 H 3.074622 2.127874 1.104421 0.000000 5 C 3.771514 2.502812 1.547175 2.144150 0.000000 6 H 4.039489 2.704944 2.192062 2.501333 1.098190 7 H 4.692309 3.467375 2.202716 2.483058 1.094010 8 H 3.942972 2.810817 2.198153 3.074060 1.096967 9 Si 3.370203 2.943075 1.926404 2.455813 2.865825 10 C 3.761708 3.606043 3.141218 4.040721 3.665138 11 H 4.651358 4.630080 4.100159 4.891843 4.642648 12 H 3.161605 3.325069 3.346579 4.290342 4.041861 13 H 4.278537 3.875640 3.361156 4.354093 3.400852 14 C 3.634939 3.773246 3.174997 3.230680 4.505644 15 H 4.634112 4.796759 4.103806 4.188950 5.290412 16 H 3.959736 3.995871 3.327151 3.006004 4.685822 17 H 3.139325 3.661363 3.516292 3.674479 4.957907 18 C 5.167458 4.486814 3.084223 3.252001 3.346980 19 C 5.808609 5.062715 3.595263 3.312185 3.868255 20 C 7.187027 6.381236 4.882918 4.571996 4.886811 21 C 7.935172 7.118308 5.619727 5.537845 5.404584 22 C 7.497240 6.737050 5.318707 5.511551 5.052073 23 C 6.184877 5.500391 4.163556 4.515514 4.071356 24 H 6.125031 5.533714 4.380175 4.959027 4.251019 25 H 8.314137 7.566965 6.201658 6.491629 5.815995 26 H 9.008371 8.164357 6.656999 6.530177 6.354959 27 H 7.810981 6.996002 5.526259 5.025512 5.558908 28 H 5.424885 4.726576 3.359765 2.776205 3.897968 29 C 1.503422 2.514664 3.968559 4.408124 4.956497 30 H 2.162187 3.245653 4.624708 5.216307 5.556092 31 H 2.161624 3.232825 4.598452 4.819125 5.726907 32 H 2.159967 2.662181 4.178485 4.617574 4.883639 33 H 1.088993 2.105032 2.854714 3.275402 4.238536 34 H 2.073677 1.094843 2.202708 2.703890 2.583038 6 7 8 9 10 6 H 0.000000 7 H 1.770663 0.000000 8 H 1.765514 1.770533 0.000000 9 Si 3.853285 3.030629 3.101277 0.000000 10 C 4.663873 4.005049 3.283196 1.892573 0.000000 11 H 5.681363 4.829947 4.275484 2.510393 1.096403 12 H 4.900875 4.618276 3.619771 2.494431 1.095473 13 H 4.377077 3.700547 2.749650 2.517719 1.096249 14 C 5.334336 4.686993 4.891622 1.899997 3.108075 15 H 6.203520 5.331156 5.592294 2.492980 3.364449 16 H 5.385627 4.784706 5.285909 2.516677 4.063934 17 H 5.703109 5.343848 5.254748 2.539817 3.302347 18 C 4.347776 2.837260 3.683893 1.898112 3.103314 19 C 4.664349 3.175950 4.500838 2.881259 4.423519 20 C 5.608341 3.995832 5.472291 4.195794 5.546518 21 C 6.205695 4.460178 5.755166 4.729353 5.674455 22 C 5.979676 4.226380 5.149951 4.212096 4.729511 23 C 5.100200 3.457730 4.101462 2.903679 3.346158 24 H 5.315943 3.833265 4.003872 3.032609 2.808727 25 H 6.738372 5.009031 5.756291 5.059319 5.254247 26 H 7.092386 5.357471 6.700038 5.816407 6.717418 27 H 6.143186 4.659787 6.264424 5.035484 6.525227 28 H 4.543534 3.369961 4.712664 2.995019 4.786352 29 C 5.005190 5.965311 5.017572 4.848861 4.973665 30 H 5.712986 6.568126 5.426716 5.207587 4.944561 31 H 5.733139 6.683466 5.928360 5.438174 5.763563 32 H 4.713226 5.945669 4.917766 5.383574 5.515802 33 H 4.711531 5.011711 4.424330 3.005401 3.416793 34 H 2.357393 3.634362 2.828988 3.882526 4.416044 11 12 13 14 15 11 H 0.000000 12 H 1.770934 0.000000 13 H 1.770986 1.765413 0.000000 14 C 3.293675 3.345675 4.071067 0.000000 15 H 3.185284 3.739869 4.346270 1.096723 0.000000 16 H 4.326792 4.320339 4.939055 1.096738 1.766432 17 H 3.521594 3.175359 4.338096 1.095144 1.768021 18 C 3.334182 4.053263 3.328777 3.041543 3.151206 19 C 4.671665 5.287104 4.687307 3.523199 3.657190 20 C 5.667084 6.496639 5.680142 4.808012 4.760422 21 C 5.641987 6.723180 5.640037 5.555854 5.353039 22 C 4.604738 5.818273 4.582993 5.273785 5.027900 23 C 3.309660 4.429451 3.277662 4.134076 3.998812 24 H 2.645335 3.895970 2.577633 4.373679 4.212646 25 H 5.010367 6.347294 4.977122 6.163943 5.839247 26 H 6.636542 7.778629 6.635412 6.589781 6.332588 27 H 6.675423 7.428779 6.696991 5.443071 5.425208 28 H 5.147740 5.489210 5.176105 3.277107 3.612909 29 C 5.827068 4.170788 5.413128 4.990136 5.948393 30 H 5.699599 3.986110 5.380222 5.337720 6.179379 31 H 6.545170 4.982529 6.318400 5.233827 6.190788 32 H 6.462984 4.773754 5.769341 5.789220 6.788155 33 H 4.123678 2.824449 4.176008 2.810742 3.745365 34 H 5.488403 4.117828 4.469136 4.851091 5.873227 16 17 18 19 20 16 H 0.000000 17 H 1.767429 0.000000 18 C 3.306825 4.022917 0.000000 19 C 3.336449 4.583709 1.408756 0.000000 20 C 4.584261 5.892288 2.447963 1.395180 0.000000 21 C 5.559585 6.625416 2.831462 2.417312 1.396635 22 C 5.550447 6.264558 2.446489 2.782293 2.412647 23 C 4.570116 5.051309 1.406237 2.402945 2.784236 24 H 5.023980 5.133933 2.162916 3.396439 3.871522 25 H 6.532324 7.107711 3.426118 3.869611 3.400011 26 H 6.544943 7.667724 3.918544 3.403659 2.158416 27 H 5.021821 6.515904 3.428228 2.155102 1.087332 28 H 2.783067 4.274998 2.167460 1.089011 2.140863 29 C 5.288180 4.309626 6.660189 7.300655 8.675471 30 H 5.811268 4.554902 7.075993 7.870351 9.246149 31 H 5.378192 4.463618 7.231501 7.733985 9.115652 32 H 6.031239 5.229189 7.090582 7.696663 9.030998 33 H 3.247549 2.133801 4.862507 5.529577 6.922747 34 H 5.010773 4.748763 5.245894 5.762168 7.002482 21 22 23 24 25 21 C 0.000000 22 C 1.395011 0.000000 23 C 2.418570 1.397030 0.000000 24 H 3.394674 2.143084 1.087473 0.000000 25 H 2.155954 1.087337 2.155890 2.460880 0.000000 26 H 1.087083 2.157507 3.405234 4.290857 2.487052 27 H 2.157460 3.399777 3.871551 4.958853 4.301077 28 H 3.394273 3.871083 3.398087 4.310181 4.958419 29 C 9.425923 8.959897 7.633055 7.495542 9.743833 30 H 9.887104 9.288970 7.918404 7.639527 9.995124 31 H 9.973537 9.610358 8.307242 8.252829 10.449667 32 H 9.772293 9.323105 8.033655 7.903049 10.092475 33 H 7.665008 7.216829 5.890726 5.832947 8.038821 34 H 7.718501 7.357291 6.184179 6.204631 8.152157 26 27 28 29 30 26 H 0.000000 27 H 2.487892 0.000000 28 H 4.289624 2.458339 0.000000 29 C 10.497153 9.274113 6.876610 0.000000 30 H 10.969197 9.924573 7.550407 1.098741 0.000000 31 H 11.038340 9.627570 7.184814 1.098873 1.760719 32 H 10.822281 9.607780 7.277485 1.095548 1.774711 33 H 8.745932 7.564174 5.160405 2.203781 2.570695 34 H 8.726116 7.575048 5.428542 2.691680 3.471567 31 32 33 34 31 H 0.000000 32 H 1.774100 0.000000 33 H 2.576170 3.105135 0.000000 34 H 3.453354 2.372806 3.053452 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2891736 0.3046816 0.2965536 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0918328444 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000102 -0.000033 -0.000011 Rot= 1.000000 -0.000007 -0.000003 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937208799 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256056 -0.000145468 0.000324805 2 6 0.000448650 0.000149948 -0.000523469 3 6 -0.000350771 0.000410596 0.000248918 4 1 0.000166800 -0.000397429 -0.000057018 5 6 0.000009775 0.000004647 -0.000004441 6 1 0.000006209 0.000005145 -0.000006254 7 1 0.000003618 0.000001535 -0.000004521 8 1 0.000005709 -0.000001949 -0.000005723 9 14 0.000000462 -0.000005501 0.000002826 10 6 0.000001194 -0.000007089 -0.000003176 11 1 -0.000002724 -0.000009912 0.000001051 12 1 -0.000000719 -0.000008192 0.000003227 13 1 0.000000387 -0.000008528 -0.000003071 14 6 -0.000004513 0.000008359 0.000008433 15 1 -0.000006669 -0.000003034 0.000005341 16 1 -0.000005456 0.000003357 0.000007190 17 1 -0.000008404 -0.000005952 0.000003688 18 6 0.000000843 0.000000722 -0.000006178 19 6 -0.000002406 0.000005545 0.000004631 20 6 -0.000004222 0.000002979 0.000002043 21 6 -0.000001399 0.000000738 0.000003749 22 6 -0.000005123 -0.000005196 0.000001746 23 6 0.000000016 -0.000004633 0.000005914 24 1 -0.000001117 -0.000008591 -0.000000804 25 1 -0.000001131 -0.000007541 0.000000933 26 1 -0.000003237 -0.000000363 0.000003499 27 1 -0.000003131 0.000006652 0.000005910 28 1 -0.000001968 0.000003689 0.000004517 29 6 0.000000757 0.000002821 -0.000004025 30 1 0.000003935 -0.000001255 -0.000003235 31 1 0.000002903 0.000004589 -0.000002240 32 1 0.000005880 0.000003541 -0.000005859 33 1 -0.000003860 0.000000766 -0.000001000 34 1 0.000005770 0.000005004 -0.000007404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523469 RMS 0.000110019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337864 RMS 0.000040800 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.51D-08 DEPred=-6.70D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.30D-02 DXMaxT set to 5.55D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00035 0.00055 0.00123 0.00252 0.00285 Eigenvalues --- 0.00426 0.01035 0.01195 0.01991 0.02038 Eigenvalues --- 0.02085 0.02136 0.02172 0.02430 0.02514 Eigenvalues --- 0.02568 0.02652 0.02729 0.02824 0.02942 Eigenvalues --- 0.03234 0.03557 0.03898 0.04193 0.04523 Eigenvalues --- 0.04969 0.05012 0.05190 0.05258 0.05454 Eigenvalues --- 0.07018 0.07109 0.08146 0.08706 0.11567 Eigenvalues --- 0.11805 0.12146 0.12203 0.12432 0.12928 Eigenvalues --- 0.13229 0.13614 0.14044 0.14328 0.14549 Eigenvalues --- 0.14725 0.15063 0.15427 0.15727 0.15981 Eigenvalues --- 0.16029 0.16040 0.16165 0.16653 0.16827 Eigenvalues --- 0.17049 0.18388 0.18940 0.19370 0.19676 Eigenvalues --- 0.19935 0.21671 0.22067 0.22738 0.24722 Eigenvalues --- 0.28459 0.31838 0.32743 0.33426 0.33605 Eigenvalues --- 0.33748 0.33772 0.33900 0.33938 0.34003 Eigenvalues --- 0.34051 0.34139 0.34165 0.34382 0.34432 Eigenvalues --- 0.34666 0.35106 0.35136 0.35141 0.35155 Eigenvalues --- 0.35230 0.35539 0.35897 0.38398 0.41449 Eigenvalues --- 0.41885 0.45382 0.46171 0.48216 0.60278 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.16958875D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39371 -0.40572 0.01202 Iteration 1 RMS(Cart)= 0.00167344 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52696 0.00000 -0.00001 0.00001 0.00000 2.52696 R2 2.84106 0.00000 0.00001 0.00000 0.00001 2.84107 R3 2.05790 0.00000 -0.00001 0.00000 -0.00001 2.05789 R4 2.86854 0.00000 0.00001 -0.00001 0.00000 2.86853 R5 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R6 2.08705 0.00000 0.00000 0.00001 0.00001 2.08706 R7 2.92374 0.00000 0.00002 0.00000 0.00002 2.92376 R8 3.64038 0.00000 -0.00002 -0.00003 -0.00005 3.64033 R9 2.07528 0.00000 0.00000 0.00000 0.00000 2.07527 R10 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R11 2.07297 0.00000 0.00001 0.00000 0.00000 2.07297 R12 3.57645 0.00000 0.00000 0.00000 0.00000 3.57645 R13 3.59047 0.00000 0.00000 0.00001 0.00002 3.59049 R14 3.58691 0.00000 0.00001 -0.00001 0.00000 3.58692 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07014 0.00000 0.00001 0.00000 0.00001 2.07015 R17 2.07161 0.00000 -0.00001 0.00000 0.00000 2.07161 R18 2.07251 0.00000 0.00000 -0.00001 -0.00001 2.07250 R19 2.07253 0.00000 -0.00001 0.00000 0.00000 2.07253 R20 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R21 2.66216 0.00000 0.00000 0.00000 0.00000 2.66216 R22 2.65740 0.00000 0.00001 0.00000 0.00001 2.65741 R23 2.63651 0.00000 -0.00001 0.00001 0.00000 2.63651 R24 2.05793 0.00000 0.00000 0.00001 0.00000 2.05794 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64000 0.00000 0.00000 0.00000 0.00000 2.64000 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05503 0.00000 0.00000 0.00000 0.00000 2.05503 R32 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 R33 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R34 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 A1 2.17225 0.00000 0.00000 -0.00003 -0.00002 2.17223 A2 2.09476 0.00000 0.00000 0.00004 0.00004 2.09480 A3 2.01612 0.00000 0.00000 -0.00002 -0.00002 2.01610 A4 2.25825 0.00001 0.00001 0.00003 0.00004 2.25829 A5 2.03592 0.00000 -0.00001 -0.00002 -0.00003 2.03588 A6 1.98872 0.00000 0.00000 -0.00001 -0.00001 1.98871 A7 1.87487 -0.00001 -0.00004 -0.00003 -0.00007 1.87479 A8 1.91072 -0.00004 0.00004 -0.00001 0.00002 1.91075 A9 2.04037 0.00004 0.00003 0.00009 0.00012 2.04049 A10 1.86283 -0.00012 0.00002 -0.00007 -0.00005 1.86278 A11 1.83234 0.00011 0.00004 0.00003 0.00007 1.83241 A12 1.93228 0.00000 -0.00008 -0.00002 -0.00010 1.93218 A13 1.93340 0.00000 0.00001 -0.00001 0.00001 1.93340 A14 1.95261 0.00000 0.00000 0.00000 0.00001 1.95261 A15 1.94311 0.00000 -0.00001 0.00002 0.00001 1.94312 A16 1.88052 0.00000 -0.00001 0.00000 -0.00001 1.88050 A17 1.86892 0.00000 0.00000 -0.00001 0.00000 1.86891 A18 1.88184 0.00000 0.00000 0.00000 -0.00001 1.88184 A19 1.93163 0.00000 -0.00002 -0.00001 -0.00003 1.93161 A20 1.95733 0.00000 0.00010 0.00004 0.00014 1.95746 A21 1.87616 0.00000 -0.00006 -0.00005 -0.00010 1.87605 A22 1.92113 0.00000 -0.00007 -0.00004 -0.00011 1.92102 A23 1.91817 0.00000 0.00002 0.00003 0.00005 1.91822 A24 1.85728 0.00000 0.00003 0.00003 0.00006 1.85733 A25 1.94530 0.00000 0.00000 0.00002 0.00002 1.94532 A26 1.92554 0.00001 -0.00001 -0.00001 -0.00001 1.92552 A27 1.95500 0.00000 0.00001 0.00002 0.00003 1.95504 A28 1.88134 0.00000 -0.00002 -0.00003 -0.00006 1.88129 A29 1.88045 0.00000 0.00000 -0.00001 0.00000 1.88045 A30 1.87301 0.00000 0.00002 0.00000 0.00002 1.87303 A31 1.91394 0.00000 -0.00003 0.00002 -0.00001 1.91393 A32 1.94434 0.00000 0.00005 0.00001 0.00006 1.94440 A33 1.97622 -0.00001 -0.00005 -0.00006 -0.00011 1.97610 A34 1.87242 0.00000 0.00003 -0.00001 0.00001 1.87243 A35 1.87685 0.00000 -0.00002 0.00002 0.00000 1.87685 A36 1.87592 0.00000 0.00003 0.00003 0.00006 1.87598 A37 2.10311 0.00001 0.00001 0.00003 0.00004 2.10315 A38 2.13419 0.00000 -0.00001 -0.00003 -0.00004 2.13415 A39 2.04580 0.00000 0.00000 0.00000 -0.00001 2.04580 A40 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A41 2.09183 0.00000 -0.00001 0.00001 0.00000 2.09184 A42 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 A43 2.09372 0.00000 0.00000 0.00001 0.00000 2.09372 A44 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A45 2.09559 0.00000 0.00000 -0.00001 0.00000 2.09559 A46 2.08727 0.00000 0.00000 -0.00001 0.00000 2.08727 A47 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A48 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A49 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A50 2.09551 0.00000 0.00000 -0.00001 0.00000 2.09551 A51 2.09243 0.00000 0.00000 0.00001 0.00000 2.09243 A52 2.12152 0.00000 0.00000 0.00000 0.00001 2.12152 A53 2.09019 0.00000 0.00001 -0.00002 -0.00001 2.09018 A54 2.07147 0.00000 -0.00001 0.00001 0.00001 2.07148 A55 1.94497 0.00000 0.00000 0.00001 0.00000 1.94498 A56 1.94404 0.00000 0.00000 -0.00002 -0.00001 1.94403 A57 1.94527 0.00000 0.00000 0.00000 0.00000 1.94528 A58 1.85858 0.00000 0.00000 0.00001 0.00001 1.85859 A59 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A60 1.88306 0.00000 0.00000 -0.00001 0.00000 1.88306 D1 3.10602 0.00008 0.00007 -0.00015 -0.00008 3.10594 D2 -0.00725 -0.00009 -0.00004 0.00001 -0.00003 -0.00728 D3 -0.02376 0.00009 0.00010 -0.00014 -0.00004 -0.02380 D4 -3.13702 -0.00009 -0.00001 0.00002 0.00001 -3.13702 D5 2.12573 0.00000 0.00013 0.00000 0.00013 2.12586 D6 -2.08458 0.00000 0.00013 0.00001 0.00014 -2.08445 D7 0.01954 0.00000 0.00014 -0.00001 0.00013 0.01967 D8 -1.02720 0.00000 0.00011 -0.00001 0.00009 -1.02711 D9 1.04567 0.00000 0.00010 0.00000 0.00010 1.04577 D10 -3.13339 0.00000 0.00011 -0.00002 0.00009 -3.13330 D11 -1.57080 -0.00034 0.00000 0.00000 0.00000 -1.57080 D12 2.69596 -0.00017 -0.00002 0.00010 0.00009 2.69604 D13 0.48152 -0.00017 0.00004 0.00007 0.00011 0.48163 D14 1.54310 -0.00017 0.00011 -0.00015 -0.00005 1.54305 D15 -0.47333 -0.00001 0.00009 -0.00005 0.00004 -0.47330 D16 -2.68777 0.00000 0.00015 -0.00008 0.00006 -2.68771 D17 0.93166 -0.00004 0.00013 -0.00014 -0.00002 0.93165 D18 3.03023 -0.00004 0.00013 -0.00015 -0.00002 3.03021 D19 -1.14597 -0.00004 0.00012 -0.00014 -0.00002 -1.14599 D20 -1.09244 0.00005 0.00015 -0.00007 0.00008 -1.09235 D21 1.00613 0.00005 0.00015 -0.00007 0.00008 1.00621 D22 3.11312 0.00005 0.00014 -0.00006 0.00008 3.11320 D23 -3.07728 -0.00001 0.00013 -0.00006 0.00008 -3.07721 D24 -0.97872 -0.00001 0.00014 -0.00006 0.00007 -0.97864 D25 1.12827 -0.00001 0.00013 -0.00005 0.00007 1.12834 D26 0.96434 -0.00004 0.00060 0.00039 0.00098 0.96532 D27 -1.18839 -0.00004 0.00063 0.00042 0.00105 -1.18735 D28 3.05927 -0.00004 0.00057 0.00039 0.00097 3.06024 D29 3.03966 0.00006 0.00059 0.00042 0.00101 3.04067 D30 0.88693 0.00006 0.00062 0.00045 0.00108 0.88800 D31 -1.14859 0.00006 0.00057 0.00043 0.00099 -1.14760 D32 -1.23947 -0.00002 0.00059 0.00035 0.00095 -1.23853 D33 2.89098 -0.00002 0.00062 0.00038 0.00101 2.89199 D34 0.85546 -0.00002 0.00057 0.00035 0.00093 0.85639 D35 3.13846 0.00000 0.00039 0.00003 0.00043 3.13889 D36 -1.05525 0.00000 0.00036 0.00000 0.00036 -1.05489 D37 1.03006 0.00000 0.00038 0.00001 0.00039 1.03045 D38 -0.97122 0.00000 0.00046 0.00005 0.00051 -0.97072 D39 1.11825 0.00000 0.00043 0.00001 0.00044 1.11869 D40 -3.07963 0.00000 0.00045 0.00003 0.00047 -3.07915 D41 1.06887 0.00000 0.00046 0.00008 0.00054 1.06941 D42 -3.12484 0.00000 0.00043 0.00004 0.00047 -3.12437 D43 -1.03953 0.00000 0.00045 0.00006 0.00051 -1.03902 D44 -2.95231 0.00000 0.00123 -0.00033 0.00090 -2.95141 D45 -0.88216 0.00000 0.00128 -0.00033 0.00095 -0.88121 D46 1.23473 0.00000 0.00132 -0.00033 0.00099 1.23572 D47 1.17225 0.00000 0.00124 -0.00032 0.00092 1.17317 D48 -3.04078 0.00000 0.00128 -0.00031 0.00096 -3.03981 D49 -0.92389 0.00000 0.00132 -0.00031 0.00100 -0.92289 D50 -0.90547 0.00000 0.00124 -0.00035 0.00089 -0.90458 D51 1.16469 0.00000 0.00128 -0.00035 0.00093 1.16562 D52 -3.00161 0.00000 0.00132 -0.00035 0.00097 -3.00064 D53 1.07715 0.00000 -0.00080 -0.00113 -0.00193 1.07522 D54 -2.07861 0.00000 -0.00088 -0.00119 -0.00207 -2.08068 D55 -3.10258 0.00000 -0.00084 -0.00115 -0.00199 -3.10458 D56 0.02484 0.00000 -0.00092 -0.00121 -0.00214 0.02271 D57 -1.02293 0.00000 -0.00090 -0.00117 -0.00206 -1.02499 D58 2.10450 0.00000 -0.00098 -0.00122 -0.00221 2.10229 D59 3.12956 0.00000 -0.00007 -0.00011 -0.00017 3.12939 D60 -0.01133 0.00000 -0.00010 -0.00016 -0.00026 -0.01159 D61 0.00144 0.00000 0.00001 -0.00005 -0.00004 0.00140 D62 -3.13945 0.00000 -0.00002 -0.00011 -0.00013 -3.13958 D63 -3.12678 0.00000 0.00008 0.00009 0.00017 -3.12660 D64 0.01331 0.00000 0.00009 0.00013 0.00021 0.01353 D65 0.00109 0.00000 0.00000 0.00004 0.00004 0.00113 D66 3.14118 0.00000 0.00001 0.00007 0.00008 3.14126 D67 -0.00280 0.00000 -0.00002 0.00003 0.00001 -0.00279 D68 3.14071 0.00000 -0.00002 0.00000 -0.00002 3.14069 D69 3.13810 0.00000 0.00002 0.00008 0.00010 3.13820 D70 -0.00158 0.00000 0.00001 0.00005 0.00007 -0.00151 D71 0.00160 0.00000 0.00000 0.00001 0.00002 0.00161 D72 -3.13973 0.00000 0.00000 -0.00002 -0.00002 -3.13975 D73 3.14127 0.00000 0.00001 0.00004 0.00005 3.14132 D74 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00004 D75 0.00088 0.00000 0.00001 -0.00003 -0.00002 0.00086 D76 -3.14131 0.00000 -0.00001 -0.00004 -0.00004 -3.14136 D77 -3.14098 0.00000 0.00002 0.00000 0.00002 -3.14096 D78 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D79 -0.00226 0.00000 -0.00001 0.00000 -0.00001 -0.00227 D80 3.14082 0.00000 -0.00002 -0.00003 -0.00005 3.14077 D81 3.13994 0.00000 0.00001 0.00001 0.00002 3.13995 D82 -0.00017 0.00000 0.00000 -0.00003 -0.00002 -0.00019 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007353 0.001800 NO RMS Displacement 0.001674 0.001200 NO Predicted change in Energy=-1.601642D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508357 0.622098 0.457763 2 6 0 0.486208 -0.154109 0.901013 3 6 0 1.573302 0.157506 1.913600 4 1 0 2.430818 0.578190 1.359121 5 6 0 2.065160 -1.157537 2.563619 6 1 0 2.363602 -1.883753 1.795791 7 1 0 2.925913 -0.991649 3.218175 8 1 0 1.274403 -1.627311 3.161410 9 14 0 1.159132 1.470121 3.261354 10 6 0 -0.411530 0.989680 4.201586 11 1 0 -0.657831 1.727344 4.974431 12 1 0 -1.262478 0.927996 3.514451 13 1 0 -0.315379 0.013161 4.690382 14 6 0 0.973505 3.213914 2.530090 15 1 0 0.933013 3.951555 3.340671 16 1 0 1.828578 3.474631 1.894711 17 1 0 0.066915 3.335359 1.927847 18 6 0 2.631237 1.543832 4.457310 19 6 0 3.907192 1.925416 3.998048 20 6 0 5.002219 2.001448 4.859245 21 6 0 4.846727 1.698379 6.213707 22 6 0 3.593654 1.318975 6.695285 23 6 0 2.503494 1.242721 5.824984 24 1 0 1.536983 0.943855 6.223899 25 1 0 3.463860 1.081545 7.748415 26 1 0 5.697169 1.758122 6.888189 27 1 0 5.975372 2.298264 4.475626 28 1 0 4.054301 2.169919 2.947084 29 6 0 -1.506403 0.211141 -0.588810 30 1 0 -2.535118 0.268078 -0.207059 31 1 0 -1.462199 0.871648 -1.465908 32 1 0 -1.329301 -0.814542 -0.930622 33 1 0 -0.629037 1.630533 0.850691 34 1 0 0.558751 -1.155900 0.465314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337209 0.000000 3 C 2.582366 1.517962 0.000000 4 H 3.074593 2.127823 1.104426 0.000000 5 C 3.771568 2.502842 1.547187 2.144125 0.000000 6 H 4.039525 2.704978 2.192075 2.501273 1.098188 7 H 4.692363 3.467401 2.202732 2.483062 1.094010 8 H 3.943068 2.810866 2.198168 3.074049 1.096968 9 Si 3.370428 2.943155 1.926379 2.455853 2.865712 10 C 3.763071 3.606656 3.141170 4.040776 3.664352 11 H 4.652333 4.630489 4.100125 4.891908 4.642115 12 H 3.163166 3.325495 3.346345 4.290483 4.040632 13 H 4.280550 3.876833 3.361319 4.354096 3.400091 14 C 3.634277 3.772921 3.175130 3.231404 4.505821 15 H 4.634004 4.796671 4.103817 4.189218 5.290406 16 H 3.957655 3.994640 3.326987 3.006479 4.686191 17 H 3.139087 3.661500 3.516839 3.676066 4.958155 18 C 5.167497 4.486803 3.084086 3.251370 3.347223 19 C 5.807696 5.061539 3.594088 3.310383 3.867204 20 C 7.186244 6.380312 4.882051 4.570409 4.886246 21 C 7.935124 7.118325 5.619654 5.537006 5.405230 22 C 7.497921 6.737937 5.319337 5.511406 5.053719 23 C 6.185749 5.501461 4.164358 4.515619 4.073067 24 H 6.126604 5.535591 4.381591 4.959709 4.253524 25 H 8.315240 7.568366 6.202670 6.491812 5.818244 26 H 9.008301 8.164375 6.656935 6.529309 6.355664 27 H 7.809705 6.994491 5.524947 5.023457 5.557705 28 H 5.423129 4.724278 3.357567 2.773252 3.895600 29 C 1.503428 2.514653 3.968566 4.408046 4.956527 30 H 2.162193 3.245686 4.624774 5.216283 5.556221 31 H 2.161619 3.232767 4.598406 4.818971 5.726862 32 H 2.159976 2.662167 4.178467 4.617480 4.883619 33 H 1.088989 2.105054 2.854800 3.275460 4.238650 34 H 2.073656 1.094842 2.202699 2.703811 2.583052 6 7 8 9 10 6 H 0.000000 7 H 1.770655 0.000000 8 H 1.765512 1.770530 0.000000 9 Si 3.853193 3.030460 3.101187 0.000000 10 C 4.663242 4.003909 3.282222 1.892574 0.000000 11 H 5.680918 4.829138 4.274843 2.510408 1.096404 12 H 4.899815 4.616864 3.618011 2.494424 1.095478 13 H 4.376514 3.699055 2.748875 2.517744 1.096247 14 C 5.334584 4.687443 4.891480 1.900006 3.107963 15 H 6.203553 5.331221 5.592176 2.492978 3.364769 16 H 5.385937 4.785745 5.285967 2.516730 4.063832 17 H 5.703625 5.344325 5.254312 2.539742 3.301667 18 C 4.347833 2.837420 3.684631 1.898114 3.103371 19 C 4.662872 3.174961 4.500379 2.881292 4.423617 20 C 5.607302 3.995345 5.472399 4.195818 5.546609 21 C 6.206090 4.460828 5.756581 4.729360 5.674518 22 C 5.981266 4.227902 5.152456 4.212081 4.729532 23 C 5.101843 3.459234 4.103947 2.903657 3.346165 24 H 5.318534 3.835319 4.007329 3.032557 2.808657 25 H 6.740719 5.011047 5.759535 5.059296 5.254245 26 H 7.092844 5.358181 6.701560 5.816413 6.717481 27 H 6.141308 4.658745 6.263897 5.035518 6.525335 28 H 4.540507 3.367828 4.710916 2.995078 4.786480 29 C 5.005182 5.965339 5.017663 4.849110 4.975215 30 H 5.713077 6.568257 5.426927 5.207905 4.946361 31 H 5.733034 6.683415 5.928394 5.438433 5.765268 32 H 4.713182 5.945649 4.917784 5.383739 5.516981 33 H 4.711614 5.011835 4.424483 3.005757 3.418552 34 H 2.357420 3.634375 2.829014 3.882561 4.416411 11 12 13 14 15 11 H 0.000000 12 H 1.770903 0.000000 13 H 1.770983 1.765427 0.000000 14 C 3.293319 3.345745 4.070983 0.000000 15 H 3.185446 3.740627 4.346395 1.096720 0.000000 16 H 4.326651 4.320131 4.939038 1.096736 1.766435 17 H 3.520318 3.174900 4.337596 1.095149 1.768021 18 C 3.334525 4.053301 3.328637 3.041616 3.150870 19 C 4.672471 5.287173 4.686806 3.524436 3.658295 20 C 5.667854 6.496707 5.679670 4.808906 4.761032 21 C 5.642410 6.723232 5.639842 5.555873 5.352410 22 C 4.604696 5.818298 4.583157 5.273028 5.026224 23 C 3.309422 4.429465 3.277985 4.133135 3.997000 24 H 2.644283 3.895939 2.578588 4.372059 4.209993 25 H 5.010028 6.347306 4.977516 6.162774 5.836981 26 H 6.636975 7.778683 6.635208 6.589793 6.331921 27 H 6.676386 7.428860 6.696369 5.444465 5.426498 28 H 5.148806 5.489301 5.175404 3.279500 3.615464 29 C 5.828259 4.172545 5.415496 4.989401 5.948300 30 H 5.701009 3.988075 5.383043 5.336700 6.179185 31 H 6.546540 4.984680 6.320767 5.233246 6.190805 32 H 6.463878 4.774891 5.771379 5.788601 6.788055 33 H 4.124977 2.826733 4.178217 2.809914 3.745283 34 H 5.488652 4.117856 4.470124 4.850835 5.873146 16 17 18 19 20 16 H 0.000000 17 H 1.767470 0.000000 18 C 3.307440 4.022872 0.000000 19 C 3.338372 4.584910 1.408754 0.000000 20 C 4.585927 5.893186 2.447963 1.395180 0.000000 21 C 5.560397 6.625323 2.831468 2.417316 1.396637 22 C 5.550482 6.263558 2.446496 2.782295 2.412648 23 C 4.569899 5.050122 1.406243 2.402943 2.784232 24 H 5.023118 5.131905 2.162914 3.396433 3.871517 25 H 6.531987 7.106189 3.426126 3.869614 3.400010 26 H 6.545779 7.667623 3.918550 3.403663 2.158420 27 H 5.024028 6.517408 3.428227 2.155102 1.087331 28 H 2.786325 4.277423 2.167460 1.089013 2.140863 29 C 5.285862 4.309249 6.660290 7.299659 8.674599 30 H 5.808722 4.553746 7.076377 7.869755 9.245727 31 H 5.375732 4.463813 7.231359 7.732761 9.114423 32 H 6.029238 5.228952 7.090670 7.695454 9.029979 33 H 3.245080 2.133318 4.862572 5.529031 6.922220 34 H 5.009735 4.748927 5.245930 5.760796 7.001421 21 22 23 24 25 21 C 0.000000 22 C 1.395012 0.000000 23 C 2.418568 1.397028 0.000000 24 H 3.394674 2.143085 1.087472 0.000000 25 H 2.155953 1.087337 2.155891 2.460886 0.000000 26 H 1.087082 2.157508 3.405232 4.290858 2.487050 27 H 2.157458 3.399775 3.871547 4.958848 4.301075 28 H 3.394277 3.871087 3.398090 4.310179 4.958423 29 C 9.425941 8.960799 7.634147 7.497471 9.745278 30 H 9.887549 9.290242 7.919791 7.641721 9.996951 31 H 9.973089 9.610766 8.307920 8.254298 10.450544 32 H 9.772386 9.324262 8.034978 7.905360 10.094317 33 H 7.664890 7.217165 5.891243 5.833912 8.039390 34 H 7.718657 7.358545 6.185586 6.207029 8.154102 26 27 28 29 30 26 H 0.000000 27 H 2.487893 0.000000 28 H 4.289627 2.458338 0.000000 29 C 10.497148 9.272624 6.874649 0.000000 30 H 10.969655 9.923589 7.548911 1.098740 0.000000 31 H 11.037813 9.625722 7.182742 1.098874 1.760725 32 H 10.822370 9.606005 7.275080 1.095549 1.774712 33 H 8.745773 7.563348 5.159405 2.203771 2.570654 34 H 8.726293 7.573218 5.425784 2.691624 3.471573 31 32 33 34 31 H 0.000000 32 H 1.774099 0.000000 33 H 2.576178 3.105131 0.000000 34 H 3.453231 2.372742 3.053451 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890702 0.3046937 0.2965304 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0849258694 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000041 -0.000036 0.000076 Rot= 1.000000 0.000002 -0.000006 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937208818 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259935 -0.000145081 0.000322774 2 6 0.000445634 0.000145951 -0.000518144 3 6 -0.000344051 0.000407704 0.000242097 4 1 0.000165493 -0.000393014 -0.000052937 5 6 0.000004205 0.000002358 -0.000004090 6 1 0.000006641 0.000004985 -0.000007299 7 1 0.000004461 0.000003237 -0.000005144 8 1 0.000006372 -0.000000944 -0.000006922 9 14 -0.000000194 -0.000002132 0.000001219 10 6 -0.000001670 -0.000007484 -0.000001647 11 1 -0.000002199 -0.000009740 0.000001545 12 1 0.000000578 -0.000007351 -0.000000646 13 1 0.000001766 -0.000008704 -0.000002686 14 6 -0.000005788 0.000003151 0.000007379 15 1 -0.000006998 -0.000002770 0.000006754 16 1 -0.000005282 0.000003260 0.000006409 17 1 -0.000004726 -0.000000452 0.000004906 18 6 -0.000000149 -0.000000008 0.000001161 19 6 -0.000002616 0.000003190 0.000002485 20 6 -0.000003693 0.000003180 0.000003263 21 6 -0.000002547 -0.000000095 0.000003175 22 6 -0.000002648 -0.000004388 0.000002040 23 6 -0.000002009 -0.000004347 0.000000528 24 1 -0.000000966 -0.000008110 -0.000000227 25 1 -0.000001596 -0.000007501 0.000000937 26 1 -0.000003059 0.000000005 0.000003319 27 1 -0.000003274 0.000007046 0.000005460 28 1 -0.000002640 0.000005403 0.000004457 29 6 0.000002743 0.000002130 -0.000002427 30 1 0.000003697 -0.000001052 -0.000003340 31 1 0.000002007 0.000004452 -0.000001910 32 1 0.000005870 0.000004006 -0.000005965 33 1 -0.000000610 -0.000000805 0.000000038 34 1 0.000007184 0.000003919 -0.000006563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518144 RMS 0.000108946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337780 RMS 0.000040747 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.90D-08 DEPred=-1.60D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.71D-03 DXMaxT set to 5.55D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00032 0.00057 0.00123 0.00253 0.00286 Eigenvalues --- 0.00389 0.01017 0.01194 0.01983 0.02038 Eigenvalues --- 0.02085 0.02136 0.02172 0.02426 0.02514 Eigenvalues --- 0.02546 0.02651 0.02730 0.02845 0.02947 Eigenvalues --- 0.03231 0.03552 0.03917 0.04189 0.04528 Eigenvalues --- 0.04966 0.05030 0.05188 0.05257 0.05447 Eigenvalues --- 0.07017 0.07109 0.08121 0.08830 0.11593 Eigenvalues --- 0.11809 0.12110 0.12225 0.12460 0.12981 Eigenvalues --- 0.13225 0.13578 0.14047 0.14350 0.14555 Eigenvalues --- 0.14726 0.15046 0.15409 0.15720 0.15970 Eigenvalues --- 0.16024 0.16041 0.16159 0.16661 0.16829 Eigenvalues --- 0.17056 0.18393 0.18960 0.19396 0.19678 Eigenvalues --- 0.19948 0.21675 0.22068 0.22749 0.24378 Eigenvalues --- 0.28348 0.31843 0.32746 0.33420 0.33598 Eigenvalues --- 0.33745 0.33773 0.33894 0.33938 0.34010 Eigenvalues --- 0.34061 0.34147 0.34161 0.34387 0.34451 Eigenvalues --- 0.34674 0.35106 0.35136 0.35141 0.35154 Eigenvalues --- 0.35226 0.35531 0.35879 0.38224 0.41464 Eigenvalues --- 0.41884 0.45388 0.46174 0.48228 0.60277 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.50724157D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29593 -0.36315 0.05516 0.01207 Iteration 1 RMS(Cart)= 0.00049997 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52696 0.00000 0.00000 0.00000 0.00000 2.52696 R2 2.84107 0.00000 0.00000 0.00000 0.00000 2.84107 R3 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R4 2.86853 0.00000 -0.00001 0.00000 -0.00001 2.86852 R5 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R6 2.08706 0.00000 0.00000 0.00000 0.00001 2.08707 R7 2.92376 0.00000 0.00000 0.00000 0.00001 2.92377 R8 3.64033 0.00000 -0.00001 0.00000 -0.00001 3.64032 R9 2.07527 0.00000 0.00000 0.00000 0.00000 2.07527 R10 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R11 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 R12 3.57645 0.00000 0.00000 0.00000 0.00000 3.57645 R13 3.59049 0.00000 0.00001 0.00000 0.00001 3.59050 R14 3.58692 0.00000 0.00000 0.00000 0.00000 3.58692 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R17 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R18 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R19 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R20 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R21 2.66216 0.00000 0.00000 0.00000 0.00000 2.66216 R22 2.65741 0.00000 0.00000 0.00000 0.00000 2.65741 R23 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R24 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64000 0.00000 0.00000 0.00000 0.00000 2.64000 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05503 0.00000 0.00000 0.00000 0.00000 2.05502 R32 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 R33 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R34 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 A1 2.17223 0.00000 -0.00001 0.00001 0.00000 2.17223 A2 2.09480 0.00000 0.00002 -0.00002 0.00000 2.09480 A3 2.01610 0.00000 -0.00001 0.00001 0.00000 2.01610 A4 2.25829 0.00000 0.00002 -0.00001 0.00001 2.25830 A5 2.03588 0.00000 -0.00001 0.00001 0.00000 2.03588 A6 1.98871 0.00000 -0.00001 0.00000 -0.00001 1.98869 A7 1.87479 0.00000 -0.00001 0.00000 -0.00002 1.87478 A8 1.91075 -0.00004 0.00000 -0.00001 -0.00001 1.91074 A9 2.04049 0.00004 0.00004 0.00001 0.00005 2.04053 A10 1.86278 -0.00012 -0.00001 0.00000 -0.00001 1.86277 A11 1.83241 0.00011 0.00001 0.00001 0.00002 1.83242 A12 1.93218 0.00000 -0.00003 0.00000 -0.00003 1.93214 A13 1.93340 0.00000 0.00000 -0.00001 -0.00001 1.93340 A14 1.95261 0.00000 0.00000 -0.00001 0.00000 1.95261 A15 1.94312 0.00000 0.00000 0.00000 0.00001 1.94312 A16 1.88050 0.00000 0.00000 0.00000 0.00000 1.88050 A17 1.86891 0.00000 0.00000 0.00000 0.00000 1.86891 A18 1.88184 0.00000 0.00000 0.00001 0.00001 1.88184 A19 1.93161 0.00000 -0.00001 -0.00001 -0.00001 1.93159 A20 1.95746 0.00000 0.00004 0.00002 0.00006 1.95753 A21 1.87605 0.00000 -0.00003 -0.00001 -0.00004 1.87601 A22 1.92102 0.00000 -0.00002 0.00000 -0.00002 1.92100 A23 1.91822 0.00000 0.00001 0.00001 0.00002 1.91825 A24 1.85733 0.00000 0.00000 -0.00001 -0.00001 1.85732 A25 1.94532 0.00000 0.00000 0.00000 0.00001 1.94533 A26 1.92552 0.00000 0.00000 -0.00001 -0.00001 1.92551 A27 1.95504 0.00000 0.00001 -0.00001 0.00000 1.95504 A28 1.88129 0.00000 -0.00001 0.00000 -0.00001 1.88127 A29 1.88045 0.00000 0.00000 0.00000 0.00000 1.88045 A30 1.87303 0.00000 0.00000 0.00001 0.00001 1.87304 A31 1.91393 0.00000 -0.00001 -0.00001 -0.00002 1.91391 A32 1.94440 0.00000 0.00001 -0.00002 -0.00001 1.94439 A33 1.97610 0.00000 -0.00001 0.00002 0.00002 1.97612 A34 1.87243 0.00000 0.00000 0.00000 0.00000 1.87243 A35 1.87685 0.00000 0.00000 0.00001 0.00000 1.87685 A36 1.87598 0.00000 0.00001 0.00000 0.00001 1.87599 A37 2.10315 0.00000 0.00001 0.00000 0.00001 2.10316 A38 2.13415 0.00000 -0.00001 0.00000 -0.00001 2.13414 A39 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A40 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A41 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A42 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09373 A44 2.09387 0.00000 0.00000 0.00000 0.00000 2.09388 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A47 2.09751 0.00000 0.00000 0.00000 0.00000 2.09750 A48 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A49 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A50 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09018 0.00000 -0.00001 0.00000 0.00000 2.09018 A54 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A55 1.94498 0.00000 0.00000 0.00000 0.00000 1.94498 A56 1.94403 0.00000 -0.00001 0.00000 0.00000 1.94402 A57 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A58 1.85859 0.00000 0.00000 0.00000 0.00000 1.85859 A59 1.88417 0.00000 0.00000 0.00000 0.00000 1.88417 A60 1.88306 0.00000 0.00000 0.00000 -0.00001 1.88305 D1 3.10594 0.00009 -0.00007 0.00002 -0.00005 3.10588 D2 -0.00728 -0.00009 0.00002 -0.00001 0.00001 -0.00727 D3 -0.02380 0.00009 -0.00007 0.00002 -0.00005 -0.02385 D4 -3.13702 -0.00009 0.00002 -0.00001 0.00002 -3.13700 D5 2.12586 0.00000 0.00001 -0.00002 -0.00002 2.12584 D6 -2.08445 0.00000 0.00001 -0.00002 -0.00002 -2.08447 D7 0.01967 0.00000 0.00000 -0.00003 -0.00002 0.01964 D8 -1.02711 0.00000 0.00001 -0.00003 -0.00002 -1.02713 D9 1.04577 0.00000 0.00001 -0.00003 -0.00002 1.04575 D10 -3.13330 0.00000 0.00000 -0.00003 -0.00003 -3.13333 D11 -1.57080 -0.00034 0.00000 0.00000 0.00000 -1.57080 D12 2.69604 -0.00018 0.00002 0.00001 0.00002 2.69607 D13 0.48163 -0.00017 0.00003 0.00001 0.00004 0.48167 D14 1.54305 -0.00017 -0.00009 0.00003 -0.00007 1.54298 D15 -0.47330 -0.00001 -0.00008 0.00003 -0.00004 -0.47334 D16 -2.68771 0.00000 -0.00007 0.00004 -0.00003 -2.68774 D17 0.93165 -0.00004 -0.00003 -0.00004 -0.00007 0.93157 D18 3.03021 -0.00004 -0.00003 -0.00005 -0.00008 3.03013 D19 -1.14599 -0.00004 -0.00003 -0.00004 -0.00007 -1.14606 D20 -1.09235 0.00005 -0.00001 -0.00003 -0.00004 -1.09240 D21 1.00621 0.00005 -0.00001 -0.00004 -0.00005 1.00616 D22 3.11320 0.00005 -0.00001 -0.00003 -0.00004 3.11316 D23 -3.07721 -0.00001 0.00000 -0.00004 -0.00004 -3.07725 D24 -0.97864 -0.00001 0.00000 -0.00004 -0.00005 -0.97869 D25 1.12834 -0.00001 0.00000 -0.00004 -0.00004 1.12831 D26 0.96532 -0.00004 0.00017 0.00002 0.00019 0.96551 D27 -1.18735 -0.00004 0.00017 0.00001 0.00018 -1.18717 D28 3.06024 -0.00004 0.00017 0.00002 0.00018 3.06042 D29 3.04067 0.00006 0.00018 0.00003 0.00021 3.04088 D30 0.88800 0.00006 0.00018 0.00002 0.00020 0.88820 D31 -1.14760 0.00006 0.00018 0.00003 0.00020 -1.14739 D32 -1.23853 -0.00002 0.00016 0.00003 0.00019 -1.23833 D33 2.89199 -0.00002 0.00017 0.00002 0.00018 2.89217 D34 0.85639 -0.00002 0.00016 0.00002 0.00019 0.85657 D35 3.13889 0.00000 0.00004 0.00003 0.00007 3.13896 D36 -1.05489 0.00000 0.00002 0.00003 0.00005 -1.05484 D37 1.03045 0.00000 0.00003 0.00003 0.00006 1.03051 D38 -0.97072 0.00000 0.00007 0.00005 0.00012 -0.97059 D39 1.11869 0.00000 0.00006 0.00005 0.00011 1.11879 D40 -3.07915 0.00000 0.00007 0.00005 0.00012 -3.07904 D41 1.06941 0.00000 0.00006 0.00005 0.00011 1.06952 D42 -3.12437 0.00000 0.00005 0.00005 0.00010 -3.12427 D43 -1.03902 0.00000 0.00006 0.00005 0.00010 -1.03892 D44 -2.95141 0.00000 -0.00001 0.00000 -0.00002 -2.95143 D45 -0.88121 0.00000 -0.00002 -0.00002 -0.00004 -0.88125 D46 1.23572 0.00000 0.00000 -0.00002 -0.00002 1.23570 D47 1.17317 0.00000 -0.00002 -0.00001 -0.00003 1.17314 D48 -3.03981 0.00000 -0.00002 -0.00003 -0.00005 -3.03986 D49 -0.92289 0.00000 -0.00001 -0.00002 -0.00003 -0.92292 D50 -0.90458 0.00000 -0.00002 -0.00002 -0.00004 -0.90462 D51 1.16562 0.00000 -0.00003 -0.00003 -0.00006 1.16556 D52 -3.00064 0.00000 -0.00001 -0.00003 -0.00004 -3.00068 D53 1.07522 0.00000 -0.00045 -0.00023 -0.00069 1.07453 D54 -2.08068 0.00000 -0.00048 -0.00024 -0.00072 -2.08140 D55 -3.10458 0.00000 -0.00047 -0.00025 -0.00071 -3.10529 D56 0.02271 0.00000 -0.00050 -0.00025 -0.00075 0.02196 D57 -1.02499 0.00000 -0.00049 -0.00024 -0.00073 -1.02573 D58 2.10229 0.00000 -0.00052 -0.00025 -0.00077 2.10153 D59 3.12939 0.00000 -0.00004 -0.00001 -0.00005 3.12934 D60 -0.01159 0.00000 -0.00007 -0.00001 -0.00008 -0.01167 D61 0.00140 0.00000 -0.00001 -0.00001 -0.00002 0.00138 D62 -3.13958 0.00000 -0.00004 -0.00001 -0.00005 -3.13963 D63 -3.12660 0.00000 0.00004 0.00001 0.00005 -3.12655 D64 0.01353 0.00000 0.00005 0.00001 0.00007 0.01359 D65 0.00113 0.00000 0.00001 0.00000 0.00002 0.00115 D66 3.14126 0.00000 0.00002 0.00001 0.00003 3.14129 D67 -0.00279 0.00000 0.00001 0.00000 0.00001 -0.00277 D68 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D69 3.13820 0.00000 0.00003 0.00001 0.00004 3.13824 D70 -0.00151 0.00000 0.00002 0.00001 0.00003 -0.00148 D71 0.00161 0.00000 0.00001 0.00000 0.00000 0.00162 D72 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 D73 3.14132 0.00000 0.00002 -0.00001 0.00001 3.14133 D74 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 D75 0.00086 0.00000 -0.00001 0.00000 -0.00001 0.00086 D76 -3.14136 0.00000 -0.00001 -0.00001 -0.00002 -3.14138 D77 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D78 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D79 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D80 3.14077 0.00000 -0.00001 -0.00001 -0.00002 3.14075 D81 3.13995 0.00000 0.00000 0.00001 0.00001 3.13996 D82 -0.00019 0.00000 -0.00001 0.00000 -0.00001 -0.00020 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002388 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-9.619129D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508251 0.622220 0.457615 2 6 0 0.486278 -0.153999 0.900927 3 6 0 1.573262 0.157557 1.913641 4 1 0 2.430826 0.578280 1.359260 5 6 0 2.065077 -1.157538 2.563597 6 1 0 2.363535 -1.883706 1.795730 7 1 0 2.925811 -0.991703 3.218190 8 1 0 1.274294 -1.627343 3.161327 9 14 0 1.159011 1.470024 3.261509 10 6 0 -0.411523 0.989290 4.201807 11 1 0 -0.657926 1.726891 4.974680 12 1 0 -1.262489 0.927485 3.514706 13 1 0 -0.315180 0.012775 4.690576 14 6 0 0.973090 3.213890 2.530483 15 1 0 0.932541 3.951404 3.341176 16 1 0 1.828104 3.474807 1.895108 17 1 0 0.066453 3.335300 1.928303 18 6 0 2.631222 1.543793 4.457333 19 6 0 3.907273 1.924756 3.997825 20 6 0 5.002362 2.000873 4.858937 21 6 0 4.846839 1.698506 6.213552 22 6 0 3.593674 1.319710 6.695371 23 6 0 2.503452 1.243370 5.825155 24 1 0 1.536873 0.944969 6.224251 25 1 0 3.463862 1.082809 7.748617 26 1 0 5.697333 1.758311 6.887964 27 1 0 5.975590 2.297204 4.475134 28 1 0 4.054417 2.168674 2.946730 29 6 0 -1.506140 0.211333 -0.589134 30 1 0 -2.534907 0.268183 -0.207515 31 1 0 -1.461846 0.871938 -1.466154 32 1 0 -1.328947 -0.814303 -0.931040 33 1 0 -0.629015 1.630612 0.850621 34 1 0 0.558919 -1.155742 0.465130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337209 0.000000 3 C 2.582367 1.517957 0.000000 4 H 3.074584 2.127809 1.104429 0.000000 5 C 3.771566 2.502832 1.547190 2.144123 0.000000 6 H 4.039476 2.704931 2.192074 2.501282 1.098188 7 H 4.692367 3.467388 2.202733 2.483038 1.094010 8 H 3.943102 2.810893 2.198174 3.074050 1.096967 9 Si 3.370513 2.943191 1.926375 2.455865 2.865680 10 C 3.763386 3.606794 3.141155 4.040786 3.664171 11 H 4.652589 4.630596 4.100118 4.891928 4.641982 12 H 3.163521 3.325603 3.346294 4.290509 4.040374 13 H 4.280965 3.877059 3.361330 4.354080 3.399897 14 C 3.634269 3.772946 3.175197 3.231594 4.505876 15 H 4.634034 4.796697 4.103858 4.189368 5.290420 16 H 3.957549 3.994637 3.327076 3.006704 4.686325 17 H 3.139110 3.661552 3.516922 3.676306 4.958194 18 C 5.167527 4.486793 3.084039 3.251219 3.347229 19 C 5.807456 5.061148 3.593664 3.309822 3.866683 20 C 7.186040 6.379995 4.881731 4.569935 4.885876 21 C 7.935124 7.118305 5.619614 5.536802 5.405309 22 C 7.498125 6.738198 5.319549 5.511444 5.054199 23 C 6.186006 5.501787 4.164635 4.515732 4.073610 24 H 6.127054 5.536178 4.382088 4.960015 4.254401 25 H 8.315560 7.568789 6.203015 6.491964 5.818951 26 H 9.008294 8.164352 6.656896 6.529097 6.355754 27 H 7.809368 6.993990 5.524475 5.022820 5.557097 28 H 5.422652 4.723530 3.356783 2.772266 3.894605 29 C 1.503428 2.514653 3.968564 4.408015 4.956523 30 H 2.162192 3.245680 4.624781 5.216268 5.556221 31 H 2.161617 3.232771 4.598395 4.818931 5.726854 32 H 2.159977 2.662169 4.178461 4.617429 4.883615 33 H 1.088987 2.105053 2.854808 3.275476 4.238655 34 H 2.073657 1.094844 2.202687 2.703763 2.583037 6 7 8 9 10 6 H 0.000000 7 H 1.770655 0.000000 8 H 1.765510 1.770532 0.000000 9 Si 3.853167 3.030439 3.101131 0.000000 10 C 4.663074 4.003702 3.281972 1.892575 0.000000 11 H 5.680789 4.828994 4.274647 2.510417 1.096405 12 H 4.899564 4.616607 3.617636 2.494418 1.095478 13 H 4.376333 3.698773 2.748640 2.517746 1.096247 14 C 5.334669 4.687545 4.891445 1.900009 3.107946 15 H 6.203600 5.331280 5.592098 2.492966 3.364716 16 H 5.386114 4.785939 5.286014 2.516722 4.063814 17 H 5.703699 5.344407 5.254241 2.539758 3.301673 18 C 4.347820 2.837428 3.684697 1.898115 3.103396 19 C 4.662268 3.174403 4.499969 2.881300 4.423653 20 C 5.606835 3.994949 5.472140 4.195822 5.546645 21 C 6.206142 4.460915 5.756773 4.729360 5.674547 22 C 5.981772 4.228411 5.153069 4.212076 4.729550 23 C 5.102397 3.459798 4.104608 2.903648 3.346176 24 H 5.319453 3.836176 4.008397 3.032541 2.808646 25 H 6.741498 5.011773 5.760414 5.059290 5.254257 26 H 7.092908 5.358279 6.701773 5.816413 6.717511 27 H 6.140534 4.658107 6.263413 5.035528 6.525378 28 H 4.539346 3.366812 4.710083 2.995092 4.786521 29 C 5.005113 5.965334 5.017719 4.849205 4.975593 30 H 5.712999 6.568273 5.426981 5.208030 4.946804 31 H 5.732975 6.683395 5.928444 5.438511 5.765651 32 H 4.713101 5.945633 4.917861 5.383823 5.517312 33 H 4.711583 5.011857 4.424502 3.005862 3.418925 34 H 2.357343 3.634340 2.829071 3.882588 4.416522 11 12 13 14 15 11 H 0.000000 12 H 1.770897 0.000000 13 H 1.770983 1.765434 0.000000 14 C 3.293248 3.345768 4.070968 0.000000 15 H 3.185338 3.740636 4.346318 1.096720 0.000000 16 H 4.326583 4.320152 4.939025 1.096735 1.766435 17 H 3.520244 3.174954 4.337622 1.095149 1.768023 18 C 3.334616 4.053316 3.328619 3.041608 3.150859 19 C 4.672733 5.287192 4.686650 3.524825 3.658896 20 C 5.668096 6.496728 5.679536 4.809173 4.761471 21 C 5.642521 6.723254 5.639822 5.555837 5.352366 22 C 4.604636 5.818316 4.583277 5.272729 5.025740 23 C 3.309291 4.429478 3.278158 4.132774 3.996418 24 H 2.643855 3.895943 2.579001 4.371473 4.209036 25 H 5.009860 6.347325 4.977725 6.162336 5.836262 26 H 6.637089 7.778706 6.635188 6.589752 6.331872 27 H 6.676700 7.428886 6.696179 5.444905 5.427207 28 H 5.149168 5.489320 5.175160 3.280292 3.616603 29 C 5.828586 4.172977 5.416009 4.989383 5.948331 30 H 5.701407 3.988565 5.383652 5.336653 6.179201 31 H 6.546876 4.985157 6.321260 5.233236 6.190850 32 H 6.464168 4.775237 5.771858 5.788597 6.788086 33 H 4.125285 2.827194 4.178653 2.809884 3.745317 34 H 5.488745 4.117921 4.470333 4.850866 5.873173 16 17 18 19 20 16 H 0.000000 17 H 1.767478 0.000000 18 C 3.307387 4.022876 0.000000 19 C 3.338715 4.585243 1.408754 0.000000 20 C 4.586139 5.893429 2.447960 1.395179 0.000000 21 C 5.560303 6.625296 2.831467 2.417317 1.396638 22 C 5.550153 6.263292 2.446496 2.782297 2.412648 23 C 4.569537 5.049811 1.406242 2.402943 2.784230 24 H 5.022586 5.131372 2.162913 3.396432 3.871515 25 H 6.531533 7.105784 3.426128 3.869616 3.400011 26 H 6.545678 7.667591 3.918549 3.403663 2.158419 27 H 5.024432 6.517813 3.428227 2.155104 1.087331 28 H 2.787178 4.278091 2.167459 1.089013 2.140863 29 C 5.285727 4.309259 6.660334 7.299388 8.674361 30 H 5.808556 4.553680 7.076502 7.869613 9.245624 31 H 5.375573 4.463876 7.231341 7.732460 9.114124 32 H 6.029141 5.228975 7.090706 7.695074 9.029646 33 H 3.244911 2.133316 4.862618 5.528954 6.922146 34 H 5.009755 4.748984 5.245913 5.760285 7.000995 21 22 23 24 25 21 C 0.000000 22 C 1.395011 0.000000 23 C 2.418567 1.397028 0.000000 24 H 3.394673 2.143086 1.087472 0.000000 25 H 2.155953 1.087337 2.155893 2.460890 0.000000 26 H 1.087082 2.157508 3.405232 4.290859 2.487050 27 H 2.157456 3.399774 3.871545 4.958846 4.301072 28 H 3.394278 3.871089 3.398089 4.310177 4.958425 29 C 9.425953 8.961062 7.634464 7.498025 9.745691 30 H 9.887675 9.290589 7.920174 7.642319 9.997444 31 H 9.972994 9.610894 8.308113 8.254694 10.450793 32 H 9.772397 9.324610 8.035388 7.906083 10.094875 33 H 7.664896 7.217262 5.891375 5.834131 8.039533 34 H 7.718636 7.358906 6.186018 6.207806 8.154691 26 27 28 29 30 26 H 0.000000 27 H 2.487887 0.000000 28 H 4.289627 2.458342 0.000000 29 C 10.497151 9.272214 6.874105 0.000000 30 H 10.969781 9.923340 7.548531 1.098739 0.000000 31 H 11.037699 9.625266 7.182216 1.098874 1.760725 32 H 10.822374 9.605438 7.274328 1.095548 1.774713 33 H 8.745771 7.563217 5.159237 2.203768 2.570659 34 H 8.726271 7.572535 5.424812 2.691623 3.471566 31 32 33 34 31 H 0.000000 32 H 1.774096 0.000000 33 H 2.576167 3.105129 0.000000 34 H 3.453235 2.372743 3.053450 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890422 0.3047003 0.2965217 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.0833536358 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000036 -0.000014 0.000026 Rot= 1.000000 0.000003 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937208819 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259957 -0.000146104 0.000323867 2 6 0.000445410 0.000146814 -0.000522026 3 6 -0.000341449 0.000406814 0.000242978 4 1 0.000164396 -0.000393135 -0.000052230 5 6 0.000004865 0.000002480 -0.000004860 6 1 0.000007101 0.000005115 -0.000007020 7 1 0.000004488 0.000002914 -0.000004587 8 1 0.000006185 -0.000000720 -0.000006775 9 14 -0.000000905 -0.000001089 0.000000534 10 6 -0.000001029 -0.000007306 -0.000000667 11 1 -0.000002256 -0.000009880 0.000001101 12 1 0.000000226 -0.000007417 -0.000001287 13 1 0.000001692 -0.000008413 -0.000002994 14 6 -0.000005129 0.000000225 0.000005890 15 1 -0.000006897 -0.000002210 0.000007121 16 1 -0.000005232 0.000003686 0.000006265 17 1 -0.000004917 -0.000000502 0.000005217 18 6 -0.000001505 -0.000000878 0.000002066 19 6 -0.000002818 0.000003035 0.000003071 20 6 -0.000002972 0.000003625 0.000004069 21 6 -0.000002650 -0.000000173 0.000002874 22 6 -0.000002259 -0.000004451 0.000001661 23 6 -0.000001746 -0.000004571 0.000000686 24 1 -0.000001063 -0.000007832 -0.000000036 25 1 -0.000001885 -0.000007246 0.000000935 26 1 -0.000003144 0.000000050 0.000003450 27 1 -0.000003511 0.000006730 0.000004964 28 1 -0.000002616 0.000006155 0.000003813 29 6 0.000003255 0.000002078 -0.000002915 30 1 0.000002964 -0.000001053 -0.000003304 31 1 0.000001902 0.000004557 -0.000001463 32 1 0.000005745 0.000003589 -0.000005562 33 1 -0.000000325 0.000000732 0.000000943 34 1 0.000006036 0.000004379 -0.000005780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522026 RMS 0.000109063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337851 RMS 0.000040748 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 55 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.11D-09 DEPred=-9.62D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.92D-03 DXMaxT set to 5.55D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00031 0.00054 0.00121 0.00252 0.00286 Eigenvalues --- 0.00385 0.01023 0.01195 0.01980 0.02038 Eigenvalues --- 0.02083 0.02136 0.02173 0.02422 0.02515 Eigenvalues --- 0.02534 0.02647 0.02730 0.02850 0.02950 Eigenvalues --- 0.03227 0.03552 0.03869 0.04198 0.04519 Eigenvalues --- 0.04969 0.05016 0.05190 0.05257 0.05446 Eigenvalues --- 0.07015 0.07109 0.08149 0.08763 0.11583 Eigenvalues --- 0.11807 0.12120 0.12225 0.12440 0.12979 Eigenvalues --- 0.13226 0.13663 0.14047 0.14352 0.14557 Eigenvalues --- 0.14728 0.15048 0.15408 0.15717 0.15969 Eigenvalues --- 0.16033 0.16050 0.16154 0.16650 0.16822 Eigenvalues --- 0.17054 0.18410 0.18973 0.19429 0.19673 Eigenvalues --- 0.19968 0.21667 0.22067 0.22744 0.24594 Eigenvalues --- 0.28230 0.31852 0.32813 0.33434 0.33595 Eigenvalues --- 0.33747 0.33771 0.33891 0.33939 0.34012 Eigenvalues --- 0.34067 0.34096 0.34167 0.34382 0.34440 Eigenvalues --- 0.34672 0.35103 0.35136 0.35141 0.35152 Eigenvalues --- 0.35223 0.35538 0.35892 0.38679 0.41462 Eigenvalues --- 0.41886 0.45395 0.46173 0.48235 0.60247 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.23686034D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09498 -0.10358 -0.00134 0.01129 -0.00135 Iteration 1 RMS(Cart)= 0.00004512 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52696 0.00000 0.00000 0.00000 0.00000 2.52696 R2 2.84107 0.00000 0.00000 0.00000 0.00000 2.84107 R3 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R4 2.86852 0.00000 0.00000 0.00000 0.00000 2.86852 R5 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R6 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 R7 2.92377 0.00000 0.00000 0.00000 0.00000 2.92377 R8 3.64032 0.00000 0.00000 0.00000 0.00000 3.64032 R9 2.07527 0.00000 0.00000 0.00000 0.00000 2.07528 R10 2.06738 0.00000 0.00000 0.00000 0.00000 2.06738 R11 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 R12 3.57645 0.00000 0.00000 0.00000 0.00000 3.57645 R13 3.59050 0.00000 0.00000 0.00000 0.00000 3.59050 R14 3.58692 0.00000 0.00000 0.00000 0.00000 3.58692 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 R17 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R18 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R19 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R20 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R21 2.66216 0.00000 0.00000 0.00000 0.00000 2.66216 R22 2.65741 0.00000 0.00000 0.00000 0.00000 2.65741 R23 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R24 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64000 0.00000 0.00000 0.00000 0.00000 2.64000 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R32 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 R33 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R34 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 A1 2.17223 0.00000 0.00000 0.00000 0.00000 2.17223 A2 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A3 2.01610 0.00000 0.00000 0.00000 0.00000 2.01611 A4 2.25830 0.00000 0.00000 0.00000 0.00000 2.25830 A5 2.03588 0.00000 0.00000 0.00000 0.00000 2.03588 A6 1.98869 0.00000 0.00000 0.00000 0.00000 1.98869 A7 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A8 1.91074 -0.00004 0.00000 0.00000 0.00000 1.91074 A9 2.04053 0.00004 0.00000 0.00000 0.00000 2.04053 A10 1.86277 -0.00012 0.00000 0.00000 0.00000 1.86277 A11 1.83242 0.00011 0.00000 0.00000 0.00000 1.83243 A12 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A13 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A14 1.95261 0.00000 0.00000 0.00000 0.00000 1.95261 A15 1.94312 0.00000 0.00000 0.00000 0.00000 1.94312 A16 1.88050 0.00000 0.00000 0.00000 0.00000 1.88050 A17 1.86891 0.00000 0.00000 0.00000 0.00000 1.86891 A18 1.88184 0.00000 0.00000 0.00000 0.00000 1.88184 A19 1.93159 0.00000 0.00000 0.00000 0.00000 1.93159 A20 1.95753 0.00000 0.00000 0.00000 0.00000 1.95753 A21 1.87601 0.00000 0.00000 0.00000 0.00000 1.87601 A22 1.92100 0.00000 0.00000 0.00000 0.00000 1.92100 A23 1.91825 0.00000 0.00000 0.00000 0.00000 1.91825 A24 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A25 1.94533 0.00000 0.00000 0.00000 0.00000 1.94533 A26 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A27 1.95504 0.00000 0.00000 0.00000 0.00000 1.95504 A28 1.88127 0.00000 0.00000 0.00000 0.00000 1.88128 A29 1.88045 0.00000 0.00000 0.00000 0.00000 1.88045 A30 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A31 1.91391 0.00000 0.00000 0.00000 0.00000 1.91391 A32 1.94439 0.00000 0.00000 0.00000 0.00000 1.94439 A33 1.97612 0.00000 0.00000 0.00000 0.00000 1.97613 A34 1.87243 0.00000 0.00000 0.00000 0.00000 1.87243 A35 1.87685 0.00000 0.00000 0.00000 0.00000 1.87685 A36 1.87599 0.00000 0.00000 0.00000 0.00000 1.87599 A37 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A38 2.13414 0.00000 0.00000 0.00000 0.00000 2.13414 A39 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A40 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A41 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A42 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 A43 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A44 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A47 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A48 2.09841 0.00000 0.00000 0.00000 0.00000 2.09842 A49 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A50 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A54 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 A55 1.94498 0.00000 0.00000 0.00000 0.00000 1.94498 A56 1.94402 0.00000 0.00000 0.00000 0.00000 1.94402 A57 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A58 1.85859 0.00000 0.00000 0.00000 0.00000 1.85859 A59 1.88417 0.00000 0.00000 0.00000 0.00000 1.88418 A60 1.88305 0.00000 0.00000 0.00000 0.00000 1.88305 D1 3.10588 0.00009 0.00000 0.00000 0.00000 3.10588 D2 -0.00727 -0.00009 0.00000 0.00000 0.00000 -0.00727 D3 -0.02385 0.00009 0.00000 0.00000 0.00000 -0.02385 D4 -3.13700 -0.00009 0.00000 0.00000 0.00000 -3.13700 D5 2.12584 0.00000 -0.00001 0.00000 -0.00001 2.12584 D6 -2.08447 0.00000 -0.00001 0.00000 -0.00001 -2.08447 D7 0.01964 0.00000 -0.00001 0.00000 -0.00001 0.01964 D8 -1.02713 0.00000 -0.00001 0.00000 -0.00001 -1.02714 D9 1.04575 0.00000 0.00000 0.00000 -0.00001 1.04574 D10 -3.13333 0.00000 -0.00001 0.00000 -0.00001 -3.13334 D11 -1.57080 -0.00034 0.00000 0.00000 0.00000 -1.57080 D12 2.69607 -0.00018 0.00000 0.00000 0.00000 2.69607 D13 0.48167 -0.00017 0.00000 0.00000 0.00000 0.48167 D14 1.54298 -0.00017 0.00000 0.00000 -0.00001 1.54298 D15 -0.47334 -0.00001 0.00000 0.00000 0.00000 -0.47334 D16 -2.68774 0.00000 0.00000 0.00000 0.00000 -2.68774 D17 0.93157 -0.00003 -0.00001 0.00000 -0.00001 0.93157 D18 3.03013 -0.00004 -0.00001 0.00000 -0.00001 3.03012 D19 -1.14606 -0.00003 -0.00001 0.00000 -0.00001 -1.14606 D20 -1.09240 0.00005 -0.00001 0.00000 0.00000 -1.09240 D21 1.00616 0.00005 -0.00001 0.00000 -0.00001 1.00615 D22 3.11316 0.00005 -0.00001 0.00000 -0.00001 3.11315 D23 -3.07725 -0.00002 -0.00001 0.00000 -0.00001 -3.07726 D24 -0.97869 -0.00002 -0.00001 0.00000 -0.00001 -0.97870 D25 1.12831 -0.00002 -0.00001 0.00000 -0.00001 1.12830 D26 0.96551 -0.00004 0.00000 0.00000 -0.00001 0.96551 D27 -1.18717 -0.00004 -0.00001 0.00000 -0.00001 -1.18717 D28 3.06042 -0.00004 0.00000 0.00000 -0.00001 3.06041 D29 3.04088 0.00006 0.00000 0.00000 -0.00001 3.04088 D30 0.88820 0.00006 0.00000 0.00000 -0.00001 0.88820 D31 -1.14739 0.00006 0.00000 0.00000 -0.00001 -1.14740 D32 -1.23833 -0.00002 0.00000 0.00000 -0.00001 -1.23834 D33 2.89217 -0.00002 -0.00001 0.00000 -0.00001 2.89217 D34 0.85657 -0.00002 0.00000 0.00000 -0.00001 0.85657 D35 3.13896 0.00000 -0.00001 -0.00001 -0.00001 3.13894 D36 -1.05484 0.00000 -0.00001 -0.00001 -0.00001 -1.05485 D37 1.03051 0.00000 -0.00001 -0.00001 -0.00001 1.03050 D38 -0.97059 0.00000 0.00000 -0.00001 -0.00001 -0.97061 D39 1.11879 0.00000 0.00000 -0.00001 -0.00001 1.11878 D40 -3.07904 0.00000 0.00000 -0.00001 -0.00001 -3.07905 D41 1.06952 0.00000 0.00000 -0.00001 -0.00001 1.06951 D42 -3.12427 0.00000 0.00000 -0.00001 -0.00001 -3.12429 D43 -1.03892 0.00000 0.00000 -0.00001 -0.00001 -1.03893 D44 -2.95143 0.00000 -0.00004 -0.00001 -0.00004 -2.95147 D45 -0.88125 0.00000 -0.00004 -0.00001 -0.00005 -0.88129 D46 1.23570 0.00000 -0.00004 -0.00001 -0.00005 1.23565 D47 1.17314 0.00000 -0.00004 -0.00001 -0.00004 1.17310 D48 -3.03986 0.00000 -0.00004 -0.00001 -0.00004 -3.03991 D49 -0.92292 0.00000 -0.00004 -0.00001 -0.00004 -0.92296 D50 -0.90462 0.00000 -0.00004 0.00000 -0.00004 -0.90466 D51 1.16556 0.00000 -0.00004 0.00000 -0.00004 1.16551 D52 -3.00068 0.00000 -0.00004 0.00000 -0.00004 -3.00073 D53 1.07453 0.00000 -0.00003 -0.00004 -0.00006 1.07447 D54 -2.08140 0.00000 -0.00003 -0.00004 -0.00007 -2.08147 D55 -3.10529 0.00000 -0.00003 -0.00004 -0.00007 -3.10536 D56 0.02196 0.00000 -0.00003 -0.00004 -0.00007 0.02189 D57 -1.02573 0.00000 -0.00003 -0.00004 -0.00007 -1.02579 D58 2.10153 0.00000 -0.00003 -0.00005 -0.00007 2.10145 D59 3.12934 0.00000 0.00000 -0.00001 -0.00001 3.12933 D60 -0.01167 0.00000 0.00000 -0.00001 -0.00001 -0.01167 D61 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D62 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D63 -3.12655 0.00000 0.00000 0.00001 0.00001 -3.12655 D64 0.01359 0.00000 0.00000 0.00000 0.00001 0.01360 D65 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D66 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D67 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D68 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D69 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D70 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D71 0.00162 0.00000 0.00000 0.00000 0.00000 0.00161 D72 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D74 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D75 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D76 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D77 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D78 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D79 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D80 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D81 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D82 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-9.027409D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3372 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.518 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0948 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1044 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5472 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9264 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0982 -DE/DX = 0.0 ! ! R10 R(5,7) 1.094 -DE/DX = 0.0 ! ! R11 R(5,8) 1.097 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8926 -DE/DX = 0.0 ! ! R13 R(9,14) 1.9 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8981 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0951 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4088 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4062 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.395 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0987 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.4594 -DE/DX = 0.0 ! ! A2 A(2,1,33) 120.0232 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.5142 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.3911 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6475 -DE/DX = 0.0 ! ! A6 A(3,2,34) 113.9438 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.4169 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.4772 -DE/DX = 0.0 ! ! A9 A(2,3,9) 116.914 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.7287 -DE/DX = -0.0001 ! ! A11 A(4,3,9) 104.9901 -DE/DX = 0.0001 ! ! A12 A(5,3,9) 110.7037 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.7756 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.8765 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3327 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.745 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0807 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8216 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.6722 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.1579 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.4875 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.0653 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9074 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.4166 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.4592 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.3239 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.0154 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7891 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7417 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3171 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.6589 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.4053 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.2234 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2825 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5355 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4863 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5021 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2774 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2157 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6282 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8534 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5184 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9616 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9703 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.068 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5915 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1782 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2303 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0484 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0638 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8878 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5543 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7586 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.687 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.439 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3844 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4564 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4895 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9552 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8908 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 177.954 -DE/DX = 0.0001 ! ! D2 D(29,1,2,34) -0.4165 -DE/DX = -0.0001 ! ! D3 D(33,1,2,3) -1.3664 -DE/DX = 0.0001 ! ! D4 D(33,1,2,34) -179.7369 -DE/DX = -0.0001 ! ! D5 D(2,1,29,30) 121.8017 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.4311 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.1254 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.8502 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.9169 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.5266 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -90.0 -DE/DX = -0.0003 ! ! D12 D(1,2,3,5) 154.4732 -DE/DX = -0.0002 ! ! D13 D(1,2,3,9) 27.5975 -DE/DX = -0.0002 ! ! D14 D(34,2,3,4) 88.4064 -DE/DX = -0.0002 ! ! D15 D(34,2,3,5) -27.1203 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -153.996 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.3753 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 173.6137 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -65.6643 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -62.5898 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 57.6487 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) 178.3707 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -176.3132 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -56.0748 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 64.6472 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 55.3199 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -68.0196 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) 175.3492 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 174.2298 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 50.8904 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -65.7409 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -70.9513 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 165.7093 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 49.0781 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 179.849 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.4379 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.044 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.6109 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.1022 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.4159 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.2792 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.0076 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.5258 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -169.1042 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -50.4916 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 70.8003 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 67.2161 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -174.1713 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -52.8794 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -51.831 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 66.7816 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -171.9265 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.5662 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -119.2554 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.9201 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 1.2583 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -58.7698 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 120.4086 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.2979 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.6684 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.079 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8873 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.1383 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.7789 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0656 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9829 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.159 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9484 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8077 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0849 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0926 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8947 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9851 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0022 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0491 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9878 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9636 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0005 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1302 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9517 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9067 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01025538 RMS(Int)= 0.00513513 Iteration 2 RMS(Cart)= 0.00010952 RMS(Int)= 0.00513493 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00513493 Iteration 1 RMS(Cart)= 0.00620225 RMS(Int)= 0.00312889 Iteration 2 RMS(Cart)= 0.00376245 RMS(Int)= 0.00348122 Iteration 3 RMS(Cart)= 0.00228627 RMS(Int)= 0.00397790 Iteration 4 RMS(Cart)= 0.00139070 RMS(Int)= 0.00435084 Iteration 5 RMS(Cart)= 0.00084648 RMS(Int)= 0.00459756 Iteration 6 RMS(Cart)= 0.00051543 RMS(Int)= 0.00475391 Iteration 7 RMS(Cart)= 0.00031393 RMS(Int)= 0.00485118 Iteration 8 RMS(Cart)= 0.00019123 RMS(Int)= 0.00491115 Iteration 9 RMS(Cart)= 0.00011649 RMS(Int)= 0.00494793 Iteration 10 RMS(Cart)= 0.00007097 RMS(Int)= 0.00497043 Iteration 11 RMS(Cart)= 0.00004324 RMS(Int)= 0.00498417 Iteration 12 RMS(Cart)= 0.00002634 RMS(Int)= 0.00499256 Iteration 13 RMS(Cart)= 0.00001605 RMS(Int)= 0.00499767 Iteration 14 RMS(Cart)= 0.00000978 RMS(Int)= 0.00500079 Iteration 15 RMS(Cart)= 0.00000596 RMS(Int)= 0.00500269 Iteration 16 RMS(Cart)= 0.00000363 RMS(Int)= 0.00500385 Iteration 17 RMS(Cart)= 0.00000221 RMS(Int)= 0.00500455 Iteration 18 RMS(Cart)= 0.00000135 RMS(Int)= 0.00500498 Iteration 19 RMS(Cart)= 0.00000082 RMS(Int)= 0.00500524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492105 0.637466 0.446819 2 6 0 0.470025 -0.162914 0.918036 3 6 0 1.564869 0.137926 1.925521 4 1 0 2.406391 0.592758 1.373381 5 6 0 2.059430 -1.174137 2.579507 6 1 0 2.361233 -1.901324 1.813913 7 1 0 2.918619 -1.004201 3.235080 8 1 0 1.269041 -1.644761 3.177114 9 14 0 1.151701 1.454697 3.269519 10 6 0 -0.411806 0.971281 4.220106 11 1 0 -0.657515 1.711301 4.990885 12 1 0 -1.266018 0.902558 3.537700 13 1 0 -0.308583 -0.002556 4.712803 14 6 0 0.954218 3.194358 2.531528 15 1 0 0.914506 3.935381 3.339058 16 1 0 1.804798 3.456184 1.890595 17 1 0 0.043979 3.308966 1.933458 18 6 0 2.629711 1.540494 4.457369 19 6 0 3.901681 1.924954 3.989523 20 6 0 5.000840 2.009893 4.844610 21 6 0 4.853633 1.713121 6.201393 22 6 0 3.604655 1.331033 6.691420 23 6 0 2.510315 1.245850 5.827207 24 1 0 1.547134 0.945037 6.232663 25 1 0 3.481317 1.098441 7.746407 26 1 0 5.707315 1.779804 6.871122 27 1 0 5.970758 2.308736 4.454422 28 1 0 4.042331 2.164643 2.936565 29 6 0 -1.484776 0.242701 -0.611055 30 1 0 -2.517562 0.337166 -0.247990 31 1 0 -1.405047 0.888807 -1.496409 32 1 0 -1.334172 -0.792884 -0.935413 33 1 0 -0.587702 1.654802 0.823474 34 1 0 0.530659 -1.164956 0.481081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337291 0.000000 3 C 2.582100 1.517963 0.000000 4 H 3.043320 2.127885 1.104487 0.000000 5 C 3.786898 2.511826 1.547191 2.167266 0.000000 6 H 4.056592 2.720540 2.192075 2.533092 1.098189 7 H 4.701330 3.474488 2.202734 2.505709 1.094010 8 H 3.970479 2.817398 2.198176 3.090876 1.096967 9 Si 3.367135 2.934420 1.926376 2.431569 2.865460 10 C 3.788874 3.601067 3.141153 4.023600 3.660791 11 H 4.672154 4.623000 4.100117 4.870832 4.639212 12 H 3.197305 3.318391 3.346297 4.273973 4.036013 13 H 4.317630 3.877138 3.361324 4.344793 3.395738 14 C 3.602161 3.756205 3.175203 3.196629 4.506390 15 H 4.606500 4.780682 4.103866 4.154845 5.291025 16 H 3.912214 3.978109 3.327103 2.971301 4.688210 17 H 3.103932 3.642327 3.516910 3.643139 4.957584 18 C 5.161948 4.482491 3.084046 3.234047 3.349748 19 C 5.789105 5.056628 3.593642 3.294668 3.871227 20 C 7.169140 6.377096 4.881725 4.559481 4.890872 21 C 7.927741 7.116839 5.619635 5.527559 5.409426 22 C 7.500635 6.737191 5.319589 5.501130 5.056820 23 C 6.191383 5.499760 4.164675 4.502654 4.075192 24 H 6.142400 5.534707 4.382147 4.947226 4.254279 25 H 8.323735 7.568722 6.203070 6.482796 5.820930 26 H 9.000523 8.163491 6.656921 6.521528 6.360093 27 H 7.786053 6.990933 5.524457 5.014191 5.562751 28 H 5.393720 4.717346 3.356726 2.755116 3.899595 29 C 1.503440 2.514734 3.968063 4.381975 4.974788 30 H 2.162271 3.245824 4.629264 5.190326 5.588169 31 H 2.161660 3.232887 4.592802 4.780210 5.733362 32 H 2.159987 2.662191 4.178012 4.608942 4.900669 33 H 1.089027 2.105189 2.854641 3.224117 4.253688 34 H 2.072667 1.094850 2.203066 2.721053 2.596270 6 7 8 9 10 6 H 0.000000 7 H 1.770656 0.000000 8 H 1.765510 1.770532 0.000000 9 Si 3.852873 3.028095 3.103055 0.000000 10 C 4.661691 3.995564 3.279749 1.892580 0.000000 11 H 5.679529 4.821363 4.273703 2.510421 1.096405 12 H 4.897974 4.608524 3.611839 2.494423 1.095481 13 H 4.374563 3.688060 2.746648 2.517754 1.096250 14 C 5.334851 4.688470 4.892134 1.900014 3.107956 15 H 6.203725 5.331674 5.593738 2.492968 3.364704 16 H 5.386872 4.789913 5.287892 2.516727 4.063827 17 H 5.703602 5.344266 5.252320 2.539767 3.301706 18 C 4.348109 2.837769 3.692740 1.898121 3.103405 19 C 4.663331 3.180494 4.509287 2.881308 4.423667 20 C 5.608053 4.001374 5.483007 4.195834 5.546661 21 C 6.206952 4.463982 5.768097 4.729373 5.674564 22 C 5.981998 4.227322 5.163409 4.212088 4.729564 23 C 5.102299 3.456669 4.113318 2.903656 3.346185 24 H 5.318822 3.829621 4.015067 3.032547 2.808651 25 H 6.741488 5.008972 5.770421 5.059304 5.254272 26 H 7.093823 5.361745 6.713540 5.816430 6.717532 27 H 6.142114 4.666680 6.274377 5.035543 6.525397 28 H 4.540763 3.375413 4.718110 2.995100 4.786535 29 C 5.026838 5.978076 5.049380 4.845492 5.002220 30 H 5.750211 6.594172 5.477019 5.204348 4.979979 31 H 5.738287 6.683155 5.950759 5.437947 5.802747 32 H 4.737452 5.960192 4.941183 5.377047 5.526518 33 H 4.724746 5.018010 4.458052 3.008105 3.469185 34 H 2.381109 3.648658 2.836197 3.876037 4.408180 11 12 13 14 15 11 H 0.000000 12 H 1.770900 0.000000 13 H 1.770985 1.765441 0.000000 14 C 3.293263 3.345770 4.070981 0.000000 15 H 3.185328 3.740609 4.346316 1.096720 0.000000 16 H 4.326592 4.320170 4.939040 1.096738 1.766435 17 H 3.520296 3.174977 4.337653 1.095152 1.768028 18 C 3.334618 4.053327 3.328637 3.041613 3.150878 19 C 4.672756 5.287206 4.686656 3.524865 3.658980 20 C 5.668116 6.496746 5.679550 4.809205 4.761545 21 C 5.642525 6.723274 5.639851 5.555845 5.352394 22 C 4.604619 5.818333 4.583319 5.272713 5.025720 23 C 3.309264 4.429490 3.278201 4.132750 3.996382 24 H 2.643795 3.895954 2.579068 4.371430 4.208958 25 H 5.009833 6.347344 4.977779 6.162309 5.836220 26 H 6.637096 7.778730 6.635222 6.589762 6.331904 27 H 6.676731 7.428906 6.696190 5.444954 5.427310 28 H 5.149204 5.489334 5.175154 3.280367 3.616739 29 C 5.850032 4.206594 5.457750 4.953463 5.915726 30 H 5.726590 4.027093 5.440999 5.286069 6.131325 31 H 6.581815 5.036048 6.367973 5.206340 6.167956 32 H 6.469143 4.784131 5.794721 5.757995 6.759004 33 H 4.168379 2.897068 4.236935 2.768609 3.712927 34 H 5.479320 4.104337 4.467994 4.836048 5.859079 16 17 18 19 20 16 H 0.000000 17 H 1.767482 0.000000 18 C 3.307367 4.022888 0.000000 19 C 3.338725 4.585276 1.408756 0.000000 20 C 4.586136 5.893459 2.447967 1.395184 0.000000 21 C 5.560274 6.625312 2.831475 2.417324 1.396641 22 C 5.550106 6.263293 2.446502 2.782304 2.412653 23 C 4.569490 5.049806 1.406245 2.402948 2.784236 24 H 5.022529 5.131354 2.162917 3.396440 3.871524 25 H 6.531477 7.105778 3.426137 3.869625 3.400018 26 H 6.545650 7.667609 3.918560 3.403673 2.158425 27 H 5.024447 6.517855 3.428235 2.155110 1.087334 28 H 2.787236 4.278144 2.167464 1.089016 2.140869 29 C 5.235075 4.267741 6.655989 7.280742 8.657393 30 H 5.743223 4.489076 7.076922 7.853933 9.233578 31 H 5.326005 4.440815 7.221596 7.702624 9.082992 32 H 5.991163 5.191810 7.087956 7.684777 9.022006 33 H 3.179273 2.089818 4.854895 5.500128 6.894013 34 H 4.996508 4.728872 5.247509 5.763723 7.007322 21 22 23 24 25 21 C 0.000000 22 C 1.395015 0.000000 23 C 2.418573 1.397033 0.000000 24 H 3.394682 2.143092 1.087475 0.000000 25 H 2.155957 1.087339 2.155900 2.460898 0.000000 26 H 1.087086 2.157514 3.405242 4.290870 2.487056 27 H 2.157460 3.399781 3.871554 4.958857 4.301081 28 H 3.394287 3.871099 3.398097 4.310186 4.958437 29 C 9.420563 8.967324 7.643184 7.518126 9.759177 30 H 9.890516 9.307240 7.938090 7.673990 10.023795 31 H 9.955237 9.609018 8.312214 8.273880 10.457062 32 H 9.772564 9.331217 8.041738 7.918561 10.106436 33 H 7.650721 7.218966 5.899346 5.858380 8.049438 34 H 7.726151 7.365305 6.189676 6.210152 8.161759 26 27 28 29 30 26 H 0.000000 27 H 2.487892 0.000000 28 H 4.289640 2.458350 0.000000 29 C 10.491511 9.247299 6.843126 0.000000 30 H 10.973220 9.902088 7.517530 1.098812 0.000000 31 H 11.017947 9.582854 7.138133 1.098937 1.760837 32 H 10.823273 9.593351 7.255754 1.095594 1.774817 33 H 8.730229 7.524946 5.114909 2.203780 2.570712 34 H 8.735101 7.579489 5.426553 2.690026 3.475567 31 32 33 34 31 H 0.000000 32 H 1.774211 0.000000 33 H 2.576172 3.105168 0.000000 34 H 3.446066 2.371179 3.052704 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2871031 0.3047599 0.2969473 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.2203653861 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003182 -0.005717 0.003060 Rot= 1.000000 -0.000031 -0.000288 -0.000401 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936935437 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668496 -0.000136800 0.000680622 2 6 0.002567993 -0.000063529 -0.002660522 3 6 -0.002664181 0.003566253 0.002112988 4 1 0.001444430 -0.003534823 -0.000318985 5 6 0.000885755 0.000983553 -0.001916294 6 1 0.000040247 -0.000143371 0.000002513 7 1 -0.000006296 -0.000005904 -0.000061573 8 1 -0.000117586 0.000353664 -0.000171462 9 14 -0.000761590 -0.000509300 0.000974435 10 6 -0.000011034 0.000219786 0.000161657 11 1 -0.000100989 -0.000045610 0.000045175 12 1 0.000012525 0.000015511 -0.000090985 13 1 0.000035012 -0.000007867 0.000007564 14 6 0.000084197 0.000052645 -0.000008431 15 1 0.000035039 -0.000034986 0.000026262 16 1 0.000012937 0.000075486 -0.000019664 17 1 0.000101431 0.000146347 0.000262187 18 6 0.000017548 0.000093654 -0.000024619 19 6 0.000004718 -0.000014213 0.000041461 20 6 0.000013032 0.000002910 -0.000003185 21 6 0.000002976 0.000004657 -0.000006377 22 6 -0.000008995 -0.000013836 -0.000006036 23 6 0.000009945 -0.000020523 0.000023973 24 1 -0.000001777 0.000000581 -0.000015047 25 1 -0.000001717 -0.000006247 0.000000429 26 1 -0.000004517 0.000002600 0.000000913 27 1 -0.000002666 0.000005316 0.000006601 28 1 0.000013479 0.000022474 -0.000000008 29 6 -0.000033746 -0.000085869 0.000060123 30 1 0.000032912 -0.000012434 -0.000046237 31 1 0.000024293 -0.000000842 0.000039526 32 1 -0.000014519 0.000023443 -0.000016640 33 1 -0.000231019 -0.000370792 -0.000040945 34 1 -0.000709340 -0.000561936 0.000960582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566253 RMS 0.000786921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002101709 RMS 0.000417610 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00031 0.00054 0.00121 0.00252 0.00287 Eigenvalues --- 0.00385 0.01025 0.01195 0.01981 0.02038 Eigenvalues --- 0.02084 0.02136 0.02173 0.02422 0.02515 Eigenvalues --- 0.02534 0.02647 0.02730 0.02849 0.02950 Eigenvalues --- 0.03227 0.03552 0.03872 0.04201 0.04519 Eigenvalues --- 0.04965 0.05014 0.05188 0.05256 0.05445 Eigenvalues --- 0.07016 0.07109 0.08150 0.08766 0.11574 Eigenvalues --- 0.11807 0.12121 0.12221 0.12448 0.12977 Eigenvalues --- 0.13227 0.13664 0.14047 0.14353 0.14550 Eigenvalues --- 0.14723 0.15036 0.15407 0.15719 0.15967 Eigenvalues --- 0.16033 0.16051 0.16152 0.16646 0.16824 Eigenvalues --- 0.17055 0.18406 0.18974 0.19430 0.19673 Eigenvalues --- 0.19967 0.21667 0.22068 0.22744 0.24583 Eigenvalues --- 0.28240 0.31852 0.32811 0.33435 0.33595 Eigenvalues --- 0.33748 0.33771 0.33891 0.33939 0.34011 Eigenvalues --- 0.34067 0.34096 0.34167 0.34383 0.34441 Eigenvalues --- 0.34672 0.35104 0.35136 0.35141 0.35152 Eigenvalues --- 0.35223 0.35538 0.35892 0.38679 0.41462 Eigenvalues --- 0.41886 0.45395 0.46173 0.48235 0.60248 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.71708869D-04 EMin= 3.06629870D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03018273 RMS(Int)= 0.00077725 Iteration 2 RMS(Cart)= 0.00088541 RMS(Int)= 0.00006235 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00006235 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000233 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 0.00005 0.00000 0.00013 0.00013 2.52724 R2 2.84109 -0.00001 0.00000 -0.00009 -0.00009 2.84100 R3 2.05796 -0.00034 0.00000 -0.00021 -0.00021 2.05775 R4 2.86854 0.00023 0.00000 0.00141 0.00141 2.86994 R5 2.06897 0.00009 0.00000 -0.00049 -0.00049 2.06848 R6 2.08718 -0.00020 0.00000 -0.00085 -0.00085 2.08633 R7 2.92377 -0.00165 0.00000 -0.00022 -0.00022 2.92354 R8 3.64032 0.00106 0.00000 0.00153 0.00153 3.64185 R9 2.07528 0.00010 0.00000 -0.00011 -0.00011 2.07517 R10 2.06738 -0.00004 0.00000 -0.00015 -0.00015 2.06723 R11 2.07297 -0.00015 0.00000 0.00015 0.00015 2.07312 R12 3.57646 0.00006 0.00000 -0.00081 -0.00081 3.57564 R13 3.59051 0.00010 0.00000 0.00023 0.00023 3.59073 R14 3.58693 0.00005 0.00000 -0.00015 -0.00015 3.58678 R15 2.07191 0.00003 0.00000 -0.00009 -0.00009 2.07181 R16 2.07016 0.00005 0.00000 0.00031 0.00031 2.07047 R17 2.07161 0.00001 0.00000 -0.00006 -0.00006 2.07155 R18 2.07250 -0.00001 0.00000 0.00006 0.00006 2.07256 R19 2.07253 0.00005 0.00000 -0.00005 -0.00005 2.07248 R20 2.06954 -0.00021 0.00000 0.00022 0.00022 2.06976 R21 2.66216 0.00003 0.00000 0.00003 0.00003 2.66220 R22 2.65742 0.00000 0.00000 -0.00006 -0.00006 2.65736 R23 2.63652 0.00000 0.00000 0.00002 0.00002 2.63653 R24 2.05794 0.00001 0.00000 0.00008 0.00008 2.05803 R25 2.63927 -0.00001 0.00000 0.00002 0.00002 2.63929 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63620 0.00001 0.00000 -0.00001 -0.00001 2.63619 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64001 -0.00001 0.00000 0.00004 0.00004 2.64005 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05477 R31 2.05503 -0.00001 0.00000 0.00006 0.00006 2.05509 R32 2.07645 -0.00004 0.00000 -0.00010 -0.00010 2.07635 R33 2.07669 -0.00003 0.00000 -0.00007 -0.00007 2.07662 R34 2.07037 -0.00002 0.00000 0.00003 0.00003 2.07040 A1 2.17223 -0.00022 0.00000 -0.00033 -0.00033 2.17189 A2 2.09485 0.00026 0.00000 -0.00092 -0.00092 2.09393 A3 2.01606 -0.00004 0.00000 0.00120 0.00120 2.01726 A4 2.25773 0.00100 0.00000 -0.00167 -0.00193 2.25580 A5 2.03419 -0.00037 0.00000 0.00189 0.00163 2.03582 A6 1.98923 -0.00057 0.00000 0.00229 0.00203 1.99126 A7 1.87482 0.00013 0.00000 0.00545 0.00488 1.87969 A8 1.92093 -0.00119 0.00000 -0.01032 -0.01036 1.91057 A9 2.03067 0.00127 0.00000 0.00432 0.00417 2.03484 A10 1.89334 -0.00150 0.00000 -0.03111 -0.03107 1.86227 A11 1.80360 0.00117 0.00000 0.03568 0.03557 1.83916 A12 1.93192 0.00007 0.00000 -0.00414 -0.00405 1.92787 A13 1.93340 0.00026 0.00000 -0.00011 -0.00011 1.93329 A14 1.95261 0.00007 0.00000 0.00042 0.00042 1.95303 A15 1.94312 -0.00060 0.00000 0.00022 0.00022 1.94334 A16 1.88050 -0.00008 0.00000 -0.00013 -0.00013 1.88038 A17 1.86891 0.00014 0.00000 0.00005 0.00005 1.86896 A18 1.88184 0.00022 0.00000 -0.00049 -0.00049 1.88136 A19 1.93159 0.00005 0.00000 -0.00470 -0.00470 1.92689 A20 1.95753 0.00032 0.00000 0.00574 0.00574 1.96326 A21 1.87601 -0.00017 0.00000 0.00068 0.00068 1.87670 A22 1.92100 -0.00012 0.00000 -0.00351 -0.00350 1.91750 A23 1.91825 0.00013 0.00000 0.00298 0.00298 1.92122 A24 1.85732 -0.00021 0.00000 -0.00086 -0.00086 1.85645 A25 1.94533 0.00019 0.00000 0.00095 0.00095 1.94628 A26 1.92551 -0.00014 0.00000 -0.00363 -0.00363 1.92188 A27 1.95504 -0.00005 0.00000 0.00143 0.00143 1.95647 A28 1.88128 -0.00002 0.00000 0.00029 0.00029 1.88156 A29 1.88045 -0.00005 0.00000 0.00038 0.00038 1.88083 A30 1.87304 0.00007 0.00000 0.00061 0.00061 1.87365 A31 1.91391 -0.00014 0.00000 -0.00226 -0.00227 1.91164 A32 1.94439 0.00009 0.00000 0.00385 0.00385 1.94824 A33 1.97613 0.00018 0.00000 -0.00145 -0.00145 1.97467 A34 1.87243 -0.00002 0.00000 0.00008 0.00008 1.87251 A35 1.87685 -0.00008 0.00000 -0.00175 -0.00176 1.87509 A36 1.87599 -0.00005 0.00000 0.00148 0.00148 1.87747 A37 2.10316 0.00006 0.00000 -0.00011 -0.00011 2.10305 A38 2.13414 -0.00004 0.00000 0.00002 0.00002 2.13416 A39 2.04580 -0.00002 0.00000 0.00008 0.00008 2.04587 A40 2.12281 0.00001 0.00000 -0.00005 -0.00005 2.12276 A41 2.09184 0.00001 0.00000 0.00002 0.00002 2.09186 A42 2.06854 -0.00003 0.00000 0.00003 0.00003 2.06856 A43 2.09373 -0.00001 0.00000 0.00000 0.00000 2.09373 A44 2.09388 0.00001 0.00000 -0.00001 -0.00001 2.09386 A45 2.09558 0.00000 0.00000 0.00001 0.00001 2.09559 A46 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A47 2.09750 0.00000 0.00000 -0.00002 -0.00002 2.09748 A48 2.09842 0.00000 0.00000 0.00002 0.00002 2.09843 A49 2.09524 0.00000 0.00000 0.00002 0.00002 2.09526 A50 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A51 2.09244 0.00000 0.00000 -0.00002 -0.00002 2.09241 A52 2.12152 0.00001 0.00000 -0.00005 -0.00005 2.12147 A53 2.09018 -0.00002 0.00000 -0.00020 -0.00020 2.08998 A54 2.07148 0.00001 0.00000 0.00025 0.00025 2.07173 A55 1.94499 0.00005 0.00000 0.00012 0.00012 1.94511 A56 1.94400 -0.00006 0.00000 0.00023 0.00023 1.94423 A57 1.94523 0.00004 0.00000 0.00011 0.00011 1.94534 A58 1.85860 0.00000 0.00000 -0.00015 -0.00015 1.85845 A59 1.88419 -0.00003 0.00000 -0.00017 -0.00017 1.88401 A60 1.88309 0.00000 0.00000 -0.00017 -0.00017 1.88293 D1 3.08347 0.00046 0.00000 0.02225 0.02224 3.10571 D2 0.01514 -0.00054 0.00000 -0.02315 -0.02315 -0.00801 D3 -0.04626 0.00036 0.00000 0.02724 0.02723 -0.01903 D4 -3.11459 -0.00064 0.00000 -0.01817 -0.01816 -3.13275 D5 2.12583 -0.00003 0.00000 0.00376 0.00376 2.12959 D6 -2.08448 -0.00004 0.00000 0.00380 0.00380 -2.08068 D7 0.01964 -0.00006 0.00000 0.00382 0.00382 0.02346 D8 -1.02715 0.00006 0.00000 -0.00104 -0.00104 -1.02819 D9 1.04573 0.00005 0.00000 -0.00100 -0.00100 1.04473 D10 -3.13334 0.00003 0.00000 -0.00098 -0.00098 -3.13432 D11 -1.48353 -0.00210 0.00000 0.00000 0.00000 -1.48353 D12 2.74154 0.00028 0.00000 0.03976 0.03979 2.78133 D13 0.52646 0.00019 0.00000 0.05115 0.05117 0.57764 D14 1.58634 -0.00112 0.00000 0.04444 0.04443 1.63077 D15 -0.47177 0.00126 0.00000 0.08420 0.08422 -0.38755 D16 -2.68685 0.00118 0.00000 0.09559 0.09561 -2.59124 D17 0.94083 -0.00080 0.00000 -0.00146 -0.00140 0.93943 D18 3.03939 -0.00067 0.00000 -0.00142 -0.00135 3.03804 D19 -1.13680 -0.00076 0.00000 -0.00160 -0.00153 -1.13833 D20 -1.10579 0.00059 0.00000 0.01593 0.01583 -1.08996 D21 0.99276 0.00072 0.00000 0.01597 0.01588 1.00864 D22 3.09976 0.00064 0.00000 0.01579 0.01570 3.11546 D23 -3.07315 -0.00001 0.00000 -0.00724 -0.00722 -3.08036 D24 -0.97459 0.00012 0.00000 -0.00720 -0.00717 -0.98176 D25 1.13241 0.00003 0.00000 -0.00738 -0.00735 1.12505 D26 0.97601 -0.00083 0.00000 -0.01956 -0.01965 0.95636 D27 -1.17667 -0.00094 0.00000 -0.01567 -0.01576 -1.19243 D28 3.07092 -0.00075 0.00000 -0.01825 -0.01834 3.05257 D29 3.02566 0.00079 0.00000 0.01373 0.01384 3.03949 D30 0.87298 0.00068 0.00000 0.01762 0.01773 0.89070 D31 -1.16262 0.00087 0.00000 0.01504 0.01514 -1.14748 D32 -1.23361 -0.00029 0.00000 -0.00507 -0.00508 -1.23869 D33 2.89690 -0.00040 0.00000 -0.00119 -0.00119 2.89571 D34 0.86130 -0.00021 0.00000 -0.00376 -0.00377 0.85753 D35 3.13894 -0.00014 0.00000 0.00564 0.00563 -3.13861 D36 -1.05485 -0.00013 0.00000 0.00421 0.00421 -1.05065 D37 1.03050 -0.00017 0.00000 0.00347 0.00346 1.03396 D38 -0.97061 0.00022 0.00000 0.00719 0.00720 -0.96341 D39 1.11878 0.00023 0.00000 0.00577 0.00577 1.12455 D40 -3.07905 0.00019 0.00000 0.00502 0.00503 -3.07402 D41 1.06951 -0.00004 0.00000 0.00584 0.00584 1.07535 D42 -3.12429 -0.00003 0.00000 0.00441 0.00441 -3.11988 D43 -1.03893 -0.00007 0.00000 0.00367 0.00367 -1.03527 D44 -2.95147 0.00016 0.00000 0.02273 0.02273 -2.92874 D45 -0.88129 0.00011 0.00000 0.02376 0.02375 -0.85754 D46 1.23565 0.00024 0.00000 0.02751 0.02750 1.26315 D47 1.17310 -0.00004 0.00000 0.02729 0.02730 1.20040 D48 -3.03991 -0.00010 0.00000 0.02833 0.02833 -3.01158 D49 -0.92296 0.00004 0.00000 0.03207 0.03208 -0.89089 D50 -0.90466 0.00000 0.00000 0.02614 0.02614 -0.87852 D51 1.16551 -0.00006 0.00000 0.02717 0.02717 1.19268 D52 -3.00073 0.00008 0.00000 0.03092 0.03092 -2.96981 D53 1.07447 0.00005 0.00000 -0.00369 -0.00369 1.07078 D54 -2.08147 0.00005 0.00000 -0.00469 -0.00470 -2.08616 D55 -3.10536 0.00008 0.00000 -0.00725 -0.00724 -3.11260 D56 0.02189 0.00009 0.00000 -0.00825 -0.00825 0.01364 D57 -1.02579 -0.00012 0.00000 -0.01033 -0.01032 -1.03611 D58 2.10146 -0.00012 0.00000 -0.01133 -0.01132 2.09013 D59 3.12933 0.00000 0.00000 -0.00117 -0.00117 3.12816 D60 -0.01167 0.00001 0.00000 -0.00145 -0.00145 -0.01312 D61 0.00138 0.00000 0.00000 -0.00022 -0.00022 0.00115 D62 -3.13963 0.00000 0.00000 -0.00050 -0.00050 -3.14013 D63 -3.12655 0.00000 0.00000 0.00121 0.00121 -3.12534 D64 0.01360 -0.00001 0.00000 0.00112 0.00112 0.01472 D65 0.00115 0.00000 0.00000 0.00024 0.00024 0.00138 D66 3.14129 0.00000 0.00000 0.00014 0.00014 3.14144 D67 -0.00277 0.00000 0.00000 0.00008 0.00008 -0.00269 D68 3.14069 0.00000 0.00000 -0.00017 -0.00017 3.14053 D69 3.13824 -0.00001 0.00000 0.00035 0.00035 3.13859 D70 -0.00148 0.00000 0.00000 0.00011 0.00011 -0.00137 D71 0.00161 0.00000 0.00000 0.00006 0.00006 0.00167 D72 -3.13976 0.00000 0.00000 -0.00005 -0.00005 -3.13981 D73 3.14133 0.00000 0.00000 0.00030 0.00030 -3.14155 D74 -0.00004 0.00000 0.00000 0.00020 0.00020 0.00016 D75 0.00086 0.00000 0.00000 -0.00004 -0.00004 0.00081 D76 -3.14138 0.00000 0.00000 -0.00005 -0.00005 -3.14143 D77 -3.14096 0.00000 0.00000 0.00007 0.00007 -3.14089 D78 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D79 -0.00227 0.00000 0.00000 -0.00011 -0.00011 -0.00238 D80 3.14075 0.00000 0.00000 -0.00002 -0.00002 3.14073 D81 3.13996 0.00000 0.00000 -0.00010 -0.00010 3.13986 D82 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.156031 0.001800 NO RMS Displacement 0.030148 0.001200 NO Predicted change in Energy=-2.446540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476830 0.642466 0.417576 2 6 0 0.468857 -0.160444 0.917116 3 6 0 1.568480 0.155634 1.915815 4 1 0 2.421367 0.575368 1.354297 5 6 0 2.066998 -1.156547 2.566273 6 1 0 2.363333 -1.883644 1.798542 7 1 0 2.930582 -0.987396 3.216117 8 1 0 1.280656 -1.627114 3.169385 9 14 0 1.154487 1.463512 3.269368 10 6 0 -0.411235 0.967532 4.208915 11 1 0 -0.665468 1.701660 4.982492 12 1 0 -1.259559 0.900642 3.518761 13 1 0 -0.308040 -0.009207 4.695765 14 6 0 0.951042 3.211561 2.552817 15 1 0 0.934847 3.943094 3.369803 16 1 0 1.785995 3.477815 1.893473 17 1 0 0.025250 3.337396 1.981249 18 6 0 2.631168 1.541748 4.459263 19 6 0 3.904429 1.925481 3.994287 20 6 0 5.002473 2.006270 4.851222 21 6 0 4.852817 1.705855 6.206947 22 6 0 3.602551 1.324248 6.694047 23 6 0 2.509317 1.243207 5.828006 24 1 0 1.544966 0.942682 6.230970 25 1 0 3.477318 1.088795 7.748172 26 1 0 5.705640 1.769259 6.878082 27 1 0 5.973469 2.304494 4.463250 28 1 0 4.047046 2.167638 2.942111 29 6 0 -1.493584 0.223345 -0.607476 30 1 0 -2.518603 0.368364 -0.239272 31 1 0 -1.405284 0.819117 -1.526630 32 1 0 -1.378284 -0.832006 -0.878210 33 1 0 -0.535541 1.680613 0.740907 34 1 0 0.483213 -1.190810 0.547971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337359 0.000000 3 C 2.581670 1.518709 0.000000 4 H 3.046555 2.131864 1.104037 0.000000 5 C 3.784760 2.503197 1.547072 2.143361 0.000000 6 H 4.044110 2.708389 2.191848 2.499492 1.098133 7 H 4.700929 3.468335 2.202867 2.483527 1.093932 8 H 3.976456 2.807643 2.198288 3.073548 1.097047 9 Si 3.386448 2.939457 1.927185 2.461967 2.862119 10 C 3.805814 3.589267 3.136361 4.040578 3.653987 11 H 4.689982 4.613177 4.096978 4.894985 4.633986 12 H 3.208842 3.298770 3.335008 4.282514 4.025574 13 H 4.330828 3.860652 3.358068 4.353941 3.389975 14 C 3.632950 3.778682 3.182090 3.247741 4.508426 15 H 4.647863 4.803316 4.106146 4.196854 5.285240 16 H 3.916358 3.990621 3.329370 3.019703 4.691368 17 H 3.155916 3.682940 3.536870 3.709884 4.970564 18 C 5.177219 4.485516 3.085408 3.258638 3.344023 19 C 5.799518 5.061938 3.592918 3.315391 3.861899 20 C 7.179132 6.381654 4.881985 4.575814 4.882767 21 C 7.940576 7.119304 5.621731 5.544200 5.404501 22 C 7.516666 6.737751 5.323026 5.519869 5.054778 23 C 6.208922 5.500050 4.168120 4.524137 4.073495 24 H 6.162251 5.532806 4.386406 4.968394 4.255500 25 H 8.340991 7.568009 6.207321 6.500791 5.820879 26 H 9.012810 8.165830 6.659127 6.536362 6.355451 27 H 7.793341 6.996552 5.523672 5.027215 5.553183 28 H 5.400452 4.724829 3.353317 2.774763 3.887422 29 C 1.503391 2.514528 3.968353 4.393099 4.965333 30 H 2.162271 3.246812 4.625354 5.194768 5.587859 31 H 2.161751 3.231692 4.597163 4.796083 5.719427 32 H 2.160034 2.661977 4.179166 4.626244 4.882598 33 H 1.088916 2.104603 2.851820 3.215761 4.260827 34 H 2.073544 1.094591 2.204929 2.743354 2.565754 6 7 8 9 10 6 H 0.000000 7 H 1.770466 0.000000 8 H 1.765562 1.770220 0.000000 9 Si 3.850726 3.027259 3.094816 0.000000 10 C 4.651594 3.996891 3.267309 1.892149 0.000000 11 H 5.671470 4.825213 4.260926 2.510725 1.096357 12 H 4.882290 4.605819 3.600599 2.491313 1.095647 13 H 4.363903 3.692545 2.733388 2.518431 1.096217 14 C 5.340844 4.689327 4.888925 1.900135 3.103889 15 H 6.201638 5.321307 5.584530 2.491317 3.371946 16 H 5.393290 4.795579 5.286173 2.519784 4.060864 17 H 5.723572 5.354407 5.256812 2.538872 3.281657 18 C 4.345627 2.834013 3.678227 1.898041 3.106222 19 C 4.658937 3.168403 4.492836 2.881163 4.425910 20 C 5.604939 3.991032 5.466441 4.195694 5.549754 21 C 6.206130 4.460230 5.752894 4.729243 5.678687 22 C 5.982658 4.229804 5.150240 4.211988 4.734301 23 C 5.102459 3.460494 4.100807 2.903571 3.350682 24 H 5.320175 3.838551 4.005872 3.032297 2.813547 25 H 6.743475 5.014879 5.759060 5.059214 5.259457 26 H 7.093408 5.358179 6.698527 5.816296 6.721858 27 H 6.137935 4.653067 6.257325 5.035394 6.528138 28 H 4.533820 3.357947 4.701565 2.994961 4.787621 29 C 5.010403 5.971516 5.038382 4.855946 4.992286 30 H 5.749568 6.593286 5.480442 5.196296 4.958464 31 H 5.706501 6.675093 5.937245 5.474419 5.822940 32 H 4.719178 5.945922 4.907666 5.374638 5.482004 33 H 4.714445 5.025828 4.487442 3.049007 3.542742 34 H 2.361948 3.626292 2.774543 3.860315 4.342924 11 12 13 14 15 11 H 0.000000 12 H 1.771181 0.000000 13 H 1.771167 1.765943 0.000000 14 C 3.285761 3.340682 4.068276 0.000000 15 H 3.191520 3.754214 4.350130 1.096754 0.000000 16 H 4.325094 4.307991 4.939348 1.096710 1.766491 17 H 3.487146 3.154750 4.321972 1.095270 1.767009 18 C 3.341728 4.053803 3.331717 3.040664 3.135425 19 C 4.680876 5.286132 4.688281 3.529069 3.644058 20 C 5.677638 6.496993 5.682240 4.811391 4.742517 21 C 5.652501 6.725760 5.644426 5.553707 5.329644 22 C 4.613875 5.822543 4.589548 5.267090 5.002559 23 C 3.317277 4.433327 3.284510 4.126682 3.976318 24 H 2.649672 3.901693 2.587774 4.362267 4.190584 25 H 5.018691 6.353057 4.985151 6.154666 5.812168 26 H 6.647469 7.781616 6.640015 6.587440 6.308252 27 H 6.686441 7.428294 6.698106 5.449522 5.410022 28 H 5.156362 5.486152 5.175010 3.290374 3.608454 29 C 5.841142 4.187999 5.439115 4.989297 5.962597 30 H 5.699000 3.998915 5.420677 5.283745 6.142511 31 H 6.610210 5.048153 6.372462 5.283744 6.261829 32 H 6.424593 4.727528 5.735122 5.792076 6.796895 33 H 4.243627 2.974732 4.306757 2.799420 3.767222 34 H 5.417640 4.029519 4.384799 4.859953 5.875686 16 17 18 19 20 16 H 0.000000 17 H 1.768515 0.000000 18 C 3.323546 4.019417 0.000000 19 C 3.363171 4.592804 1.408775 0.000000 20 C 4.610798 5.897575 2.447958 1.395194 0.000000 21 C 5.581335 6.619958 2.831440 2.417342 1.396652 22 C 5.566260 6.249825 2.446457 2.782323 2.412663 23 C 4.582272 5.035251 1.406212 2.402990 2.784277 24 H 5.029800 5.109239 2.162791 3.396427 3.871599 25 H 6.545647 7.087340 3.426085 3.869641 3.400026 26 H 6.567276 7.661910 3.918524 3.403681 2.158421 27 H 5.051274 6.527520 3.428231 2.155111 1.087333 28 H 2.815769 4.297258 2.167532 1.089061 2.140931 29 C 5.253757 4.325005 6.665104 7.294658 8.670350 30 H 5.722486 4.496337 7.069172 7.848756 9.228350 31 H 5.380524 4.548997 7.255760 7.739354 9.118425 32 H 6.022412 5.246935 7.085127 7.697533 9.033065 33 H 3.154026 2.144264 4.886052 5.509789 6.904371 34 H 5.030276 4.771652 5.232474 5.770015 7.011633 21 22 23 24 25 21 C 0.000000 22 C 1.395011 0.000000 23 C 2.418601 1.397053 0.000000 24 H 3.394833 2.143290 1.087506 0.000000 25 H 2.155953 1.087336 2.155901 2.461145 0.000000 26 H 1.087084 2.157519 3.405272 4.291060 2.487067 27 H 2.157477 3.399793 3.871594 4.958932 4.301093 28 H 3.394357 3.871164 3.398172 4.310164 4.958499 29 C 9.429263 8.971891 7.647141 7.517618 9.760929 30 H 9.883342 9.298019 7.928252 7.662014 10.013458 31 H 9.987909 9.639144 8.342339 8.300578 10.484964 32 H 9.770711 9.316503 8.024542 7.888938 10.083691 33 H 7.675457 7.258835 5.944835 5.917250 8.096608 34 H 7.714150 7.336896 6.156972 6.162433 8.124294 26 27 28 29 30 26 H 0.000000 27 H 2.487896 0.000000 28 H 4.289698 2.458393 0.000000 29 C 10.500108 9.262846 6.861372 0.000000 30 H 10.966194 9.898363 7.514408 1.098757 0.000000 31 H 11.050213 9.619303 7.177468 1.098901 1.760667 32 H 10.821674 9.613381 7.281959 1.095608 1.774671 33 H 8.753578 7.524113 5.107113 2.204452 2.572018 34 H 8.723879 7.595358 5.450870 2.691212 3.472992 31 32 33 34 31 H 0.000000 32 H 1.774086 0.000000 33 H 2.576887 3.105641 0.000000 34 H 3.451115 2.372320 3.052892 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2877264 0.3043408 0.2963510 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8543947181 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006855 0.010926 -0.006493 Rot= 0.999999 -0.000858 0.000236 -0.000490 Ang= -0.12 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937177116 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038642 -0.000051685 0.000029051 2 6 0.000247282 0.000083060 -0.000230240 3 6 -0.000138171 0.000078012 0.000189960 4 1 -0.000017163 -0.000039444 -0.000026567 5 6 0.000084650 -0.000037724 -0.000042876 6 1 -0.000001571 0.000005156 -0.000023117 7 1 0.000007975 0.000008242 -0.000000949 8 1 0.000016598 0.000008293 -0.000013668 9 14 -0.000010044 0.000034698 -0.000087436 10 6 -0.000025103 -0.000038003 0.000007129 11 1 -0.000010725 -0.000008477 0.000010402 12 1 0.000023977 -0.000002038 0.000051899 13 1 -0.000000573 -0.000011234 0.000016090 14 6 -0.000076416 0.000007889 -0.000065020 15 1 0.000020378 -0.000017964 0.000002686 16 1 0.000004102 -0.000018800 0.000028135 17 1 -0.000034346 -0.000121319 -0.000065576 18 6 0.000013240 -0.000021507 0.000026597 19 6 0.000008035 -0.000001732 -0.000006216 20 6 -0.000014168 -0.000005911 -0.000008505 21 6 -0.000005413 -0.000000126 -0.000002811 22 6 -0.000020889 -0.000007011 0.000010823 23 6 -0.000007588 0.000002626 0.000008413 24 1 0.000011882 -0.000007358 0.000005784 25 1 0.000002187 -0.000010963 0.000003760 26 1 -0.000005641 -0.000000673 0.000004563 27 1 -0.000003736 0.000012373 0.000008215 28 1 -0.000013300 0.000011554 0.000025745 29 6 -0.000031484 -0.000000384 -0.000016970 30 1 0.000002375 0.000006413 -0.000010561 31 1 0.000003446 0.000009386 0.000007038 32 1 0.000012014 0.000028058 0.000006308 33 1 0.000004694 0.000153737 0.000040621 34 1 -0.000085146 -0.000047141 0.000117294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247282 RMS 0.000054598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335813 RMS 0.000068346 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-04 DEPred=-2.45D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 9.3365D-01 5.7847D-01 Trust test= 9.88D-01 RLast= 1.93D-01 DXMaxT set to 5.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00055 0.00121 0.00252 0.00286 Eigenvalues --- 0.00388 0.00970 0.01195 0.01981 0.02040 Eigenvalues --- 0.02084 0.02136 0.02174 0.02425 0.02515 Eigenvalues --- 0.02560 0.02647 0.02730 0.02851 0.02956 Eigenvalues --- 0.03223 0.03556 0.03884 0.04164 0.04543 Eigenvalues --- 0.04974 0.05014 0.05189 0.05258 0.05443 Eigenvalues --- 0.07014 0.07107 0.08150 0.08811 0.11596 Eigenvalues --- 0.11804 0.12121 0.12229 0.12438 0.12967 Eigenvalues --- 0.13229 0.13663 0.14044 0.14353 0.14567 Eigenvalues --- 0.14728 0.15048 0.15417 0.15711 0.15969 Eigenvalues --- 0.16033 0.16047 0.16153 0.16638 0.16819 Eigenvalues --- 0.17047 0.18406 0.18971 0.19433 0.19670 Eigenvalues --- 0.19959 0.21667 0.22068 0.22745 0.24735 Eigenvalues --- 0.28544 0.31854 0.32843 0.33443 0.33595 Eigenvalues --- 0.33749 0.33771 0.33891 0.33941 0.34013 Eigenvalues --- 0.34065 0.34100 0.34167 0.34384 0.34446 Eigenvalues --- 0.34671 0.35105 0.35136 0.35141 0.35158 Eigenvalues --- 0.35224 0.35541 0.35922 0.39032 0.41462 Eigenvalues --- 0.41886 0.45395 0.46173 0.48235 0.60246 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.49656704D-06 EMin= 3.07463321D-04 Quartic linear search produced a step of 0.02422. Iteration 1 RMS(Cart)= 0.00826808 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52724 0.00005 0.00000 0.00009 0.00009 2.52733 R2 2.84100 0.00001 0.00000 0.00006 0.00006 2.84105 R3 2.05775 0.00016 -0.00001 0.00019 0.00018 2.05793 R4 2.86994 -0.00013 0.00003 -0.00001 0.00002 2.86996 R5 2.06848 0.00001 -0.00001 -0.00002 -0.00004 2.06844 R6 2.08633 -0.00002 -0.00002 0.00002 0.00000 2.08633 R7 2.92354 0.00002 -0.00001 0.00024 0.00024 2.92378 R8 3.64185 -0.00015 0.00004 -0.00094 -0.00090 3.64095 R9 2.07517 0.00001 0.00000 -0.00002 -0.00003 2.07515 R10 2.06723 0.00001 0.00000 0.00007 0.00007 2.06730 R11 2.07312 -0.00001 0.00000 -0.00004 -0.00003 2.07309 R12 3.57564 0.00006 -0.00002 0.00026 0.00024 3.57588 R13 3.59073 -0.00009 0.00001 -0.00027 -0.00026 3.59047 R14 3.58678 0.00002 0.00000 0.00009 0.00009 3.58687 R15 2.07181 0.00001 0.00000 0.00004 0.00003 2.07185 R16 2.07047 -0.00005 0.00001 -0.00006 -0.00005 2.07042 R17 2.07155 0.00001 0.00000 0.00000 0.00000 2.07155 R18 2.07256 -0.00001 0.00000 -0.00007 -0.00007 2.07249 R19 2.07248 -0.00001 0.00000 -0.00004 -0.00004 2.07244 R20 2.06976 0.00005 0.00001 -0.00008 -0.00007 2.06969 R21 2.66220 -0.00001 0.00000 -0.00001 -0.00001 2.66219 R22 2.65736 0.00002 0.00000 0.00002 0.00002 2.65738 R23 2.63653 -0.00002 0.00000 -0.00004 -0.00004 2.63649 R24 2.05803 -0.00002 0.00000 -0.00003 -0.00003 2.05800 R25 2.63929 0.00000 0.00000 0.00002 0.00002 2.63931 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.64005 -0.00001 0.00000 -0.00001 -0.00001 2.64004 R30 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R31 2.05509 -0.00001 0.00000 -0.00004 -0.00003 2.05505 R32 2.07635 0.00000 0.00000 -0.00001 -0.00001 2.07634 R33 2.07662 0.00000 0.00000 -0.00001 -0.00002 2.07661 R34 2.07040 -0.00003 0.00000 -0.00005 -0.00005 2.07034 A1 2.17189 0.00009 -0.00001 0.00022 0.00021 2.17210 A2 2.09393 -0.00005 -0.00002 0.00010 0.00008 2.09401 A3 2.01726 -0.00004 0.00003 -0.00033 -0.00031 2.01695 A4 2.25580 -0.00034 -0.00005 -0.00039 -0.00045 2.25535 A5 2.03582 0.00018 0.00004 0.00025 0.00027 2.03610 A6 1.99126 0.00016 0.00005 0.00027 0.00031 1.99157 A7 1.87969 -0.00002 0.00012 -0.00034 -0.00023 1.87946 A8 1.91057 0.00018 -0.00025 0.00036 0.00010 1.91067 A9 2.03484 -0.00030 0.00010 -0.00003 0.00006 2.03490 A10 1.86227 -0.00010 -0.00075 -0.00130 -0.00205 1.86022 A11 1.83916 0.00009 0.00086 0.00066 0.00152 1.84069 A12 1.92787 0.00015 -0.00010 0.00048 0.00039 1.92825 A13 1.93329 -0.00002 0.00000 -0.00018 -0.00018 1.93311 A14 1.95303 0.00000 0.00001 -0.00025 -0.00024 1.95279 A15 1.94334 0.00000 0.00001 0.00022 0.00022 1.94356 A16 1.88038 0.00001 0.00000 0.00008 0.00008 1.88046 A17 1.86896 0.00001 0.00000 0.00014 0.00014 1.86910 A18 1.88136 0.00000 -0.00001 0.00000 -0.00001 1.88135 A19 1.92689 0.00011 -0.00011 0.00025 0.00013 1.92702 A20 1.96326 -0.00023 0.00014 -0.00093 -0.00079 1.96248 A21 1.87670 0.00005 0.00002 -0.00049 -0.00048 1.87622 A22 1.91750 0.00004 -0.00008 0.00029 0.00021 1.91771 A23 1.92122 -0.00012 0.00007 -0.00052 -0.00044 1.92078 A24 1.85645 0.00014 -0.00002 0.00141 0.00139 1.85784 A25 1.94628 0.00000 0.00002 -0.00021 -0.00019 1.94609 A26 1.92188 0.00004 -0.00009 0.00030 0.00021 1.92209 A27 1.95647 0.00001 0.00003 0.00006 0.00010 1.95657 A28 1.88156 -0.00002 0.00001 -0.00022 -0.00021 1.88135 A29 1.88083 -0.00001 0.00001 -0.00014 -0.00013 1.88070 A30 1.87365 -0.00001 0.00001 0.00020 0.00022 1.87387 A31 1.91164 0.00003 -0.00005 0.00072 0.00067 1.91231 A32 1.94824 -0.00002 0.00009 -0.00041 -0.00032 1.94792 A33 1.97467 -0.00015 -0.00004 -0.00128 -0.00131 1.97336 A34 1.87251 0.00000 0.00000 0.00007 0.00007 1.87258 A35 1.87509 0.00009 -0.00004 0.00068 0.00064 1.87573 A36 1.87747 0.00006 0.00004 0.00031 0.00034 1.87781 A37 2.10305 -0.00001 0.00000 0.00001 0.00000 2.10305 A38 2.13416 0.00001 0.00000 0.00002 0.00002 2.13418 A39 2.04587 0.00000 0.00000 -0.00002 -0.00002 2.04586 A40 2.12276 0.00000 0.00000 0.00001 0.00001 2.12278 A41 2.09186 -0.00001 0.00000 0.00000 0.00000 2.09186 A42 2.06856 0.00001 0.00000 -0.00001 -0.00001 2.06855 A43 2.09373 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09386 0.00000 0.00000 0.00000 0.00000 2.09387 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08727 0.00001 0.00000 0.00002 0.00002 2.08729 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09843 0.00000 0.00000 -0.00001 -0.00001 2.09842 A49 2.09526 -0.00001 0.00000 -0.00003 -0.00003 2.09523 A50 2.09551 0.00000 0.00000 0.00002 0.00002 2.09554 A51 2.09241 0.00001 0.00000 0.00001 0.00001 2.09242 A52 2.12147 0.00000 0.00000 0.00002 0.00002 2.12150 A53 2.08998 0.00001 0.00000 0.00003 0.00002 2.09001 A54 2.07173 -0.00001 0.00001 -0.00005 -0.00004 2.07168 A55 1.94511 0.00001 0.00000 -0.00006 -0.00006 1.94506 A56 1.94423 -0.00001 0.00001 -0.00004 -0.00004 1.94419 A57 1.94534 -0.00001 0.00000 0.00003 0.00003 1.94538 A58 1.85845 0.00000 0.00000 -0.00003 -0.00004 1.85841 A59 1.88401 0.00001 0.00000 0.00007 0.00006 1.88407 A60 1.88293 0.00001 0.00000 0.00004 0.00004 1.88297 D1 3.10571 0.00004 0.00054 0.00274 0.00328 3.10899 D2 -0.00801 -0.00003 -0.00056 -0.00335 -0.00391 -0.01192 D3 -0.01903 0.00005 0.00066 0.00389 0.00455 -0.01448 D4 -3.13275 -0.00002 -0.00044 -0.00219 -0.00263 -3.13539 D5 2.12959 0.00001 0.00009 0.00136 0.00145 2.13103 D6 -2.08068 0.00000 0.00009 0.00125 0.00134 -2.07934 D7 0.02346 0.00000 0.00009 0.00129 0.00139 0.02484 D8 -1.02819 0.00000 -0.00003 0.00025 0.00023 -1.02796 D9 1.04473 0.00000 -0.00002 0.00014 0.00012 1.04485 D10 -3.13432 0.00000 -0.00002 0.00019 0.00017 -3.13415 D11 -1.48353 0.00004 0.00000 0.00000 0.00000 -1.48353 D12 2.78133 0.00007 0.00096 0.00153 0.00250 2.78383 D13 0.57764 -0.00006 0.00124 0.00058 0.00182 0.57946 D14 1.63077 0.00010 0.00108 0.00596 0.00703 1.63780 D15 -0.38755 0.00014 0.00204 0.00749 0.00953 -0.37802 D16 -2.59124 0.00001 0.00232 0.00654 0.00886 -2.58238 D17 0.93943 0.00005 -0.00003 0.00010 0.00006 0.93950 D18 3.03804 0.00005 -0.00003 -0.00009 -0.00012 3.03792 D19 -1.13833 0.00005 -0.00004 -0.00010 -0.00014 -1.13847 D20 -1.08996 0.00003 0.00038 0.00101 0.00140 -1.08857 D21 1.00864 0.00003 0.00038 0.00083 0.00121 1.00985 D22 3.11546 0.00003 0.00038 0.00082 0.00119 3.11665 D23 -3.08036 -0.00009 -0.00017 0.00070 0.00053 -3.07984 D24 -0.98176 -0.00009 -0.00017 0.00052 0.00034 -0.98142 D25 1.12505 -0.00009 -0.00018 0.00050 0.00032 1.12538 D26 0.95636 0.00016 -0.00048 0.00865 0.00817 0.96453 D27 -1.19243 0.00018 -0.00038 0.00875 0.00837 -1.18406 D28 3.05257 0.00011 -0.00044 0.00786 0.00742 3.05999 D29 3.03949 0.00002 0.00034 0.00869 0.00902 3.04852 D30 0.89070 0.00005 0.00043 0.00879 0.00922 0.89993 D31 -1.14748 -0.00003 0.00037 0.00790 0.00827 -1.13921 D32 -1.23869 0.00002 -0.00012 0.00776 0.00763 -1.23105 D33 2.89571 0.00004 -0.00003 0.00786 0.00783 2.90354 D34 0.85753 -0.00004 -0.00009 0.00697 0.00688 0.86441 D35 -3.13861 0.00007 0.00014 0.00204 0.00217 -3.13644 D36 -1.05065 0.00007 0.00010 0.00182 0.00192 -1.04872 D37 1.03396 0.00009 0.00008 0.00232 0.00240 1.03637 D38 -0.96341 -0.00010 0.00017 0.00123 0.00140 -0.96200 D39 1.12455 -0.00011 0.00014 0.00102 0.00116 1.12571 D40 -3.07402 -0.00009 0.00012 0.00151 0.00164 -3.07238 D41 1.07535 0.00002 0.00014 0.00281 0.00295 1.07830 D42 -3.11988 0.00002 0.00011 0.00260 0.00271 -3.11717 D43 -1.03527 0.00003 0.00009 0.00310 0.00319 -1.03208 D44 -2.92874 -0.00001 0.00055 0.00128 0.00183 -2.92691 D45 -0.85754 0.00000 0.00058 0.00158 0.00216 -0.85538 D46 1.26315 -0.00004 0.00067 0.00075 0.00142 1.26457 D47 1.20040 -0.00002 0.00066 0.00141 0.00207 1.20247 D48 -3.01158 -0.00001 0.00069 0.00171 0.00239 -3.00918 D49 -0.89089 -0.00006 0.00078 0.00087 0.00165 -0.88924 D50 -0.87852 0.00002 0.00063 0.00105 0.00168 -0.87684 D51 1.19268 0.00003 0.00066 0.00135 0.00201 1.19469 D52 -2.96981 -0.00002 0.00075 0.00052 0.00127 -2.96855 D53 1.07078 -0.00008 -0.00009 -0.00329 -0.00338 1.06740 D54 -2.08616 -0.00008 -0.00011 -0.00274 -0.00286 -2.08902 D55 -3.11260 0.00001 -0.00018 -0.00359 -0.00377 -3.11637 D56 0.01364 0.00001 -0.00020 -0.00304 -0.00324 0.01040 D57 -1.03611 0.00008 -0.00025 -0.00270 -0.00295 -1.03906 D58 2.09013 0.00008 -0.00027 -0.00215 -0.00243 2.08771 D59 3.12816 0.00001 -0.00003 0.00051 0.00048 3.12864 D60 -0.01312 0.00001 -0.00004 0.00055 0.00051 -0.01261 D61 0.00115 0.00000 -0.00001 -0.00001 -0.00002 0.00114 D62 -3.14013 0.00001 -0.00001 0.00003 0.00002 -3.14011 D63 -3.12534 -0.00001 0.00003 -0.00060 -0.00057 -3.12591 D64 0.01472 0.00000 0.00003 -0.00039 -0.00036 0.01436 D65 0.00138 0.00000 0.00001 -0.00007 -0.00007 0.00132 D66 3.14144 0.00000 0.00000 0.00015 0.00015 3.14159 D67 -0.00269 0.00000 0.00000 0.00009 0.00009 -0.00260 D68 3.14053 0.00000 0.00000 0.00012 0.00012 3.14064 D69 3.13859 0.00000 0.00001 0.00005 0.00006 3.13865 D70 -0.00137 0.00000 0.00000 0.00008 0.00009 -0.00129 D71 0.00167 0.00000 0.00000 -0.00009 -0.00008 0.00159 D72 -3.13981 0.00000 0.00000 -0.00011 -0.00011 -3.13992 D73 -3.14155 0.00000 0.00001 -0.00012 -0.00011 3.14153 D74 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 D75 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D76 -3.14143 0.00000 0.00000 -0.00013 -0.00014 -3.14157 D77 -3.14089 0.00000 0.00000 0.00003 0.00003 -3.14086 D78 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D79 -0.00238 0.00000 0.00000 0.00007 0.00007 -0.00231 D80 3.14073 0.00000 0.00000 -0.00014 -0.00014 3.14059 D81 3.13986 0.00001 0.00000 0.00021 0.00021 3.14007 D82 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.032583 0.001800 NO RMS Displacement 0.008274 0.001200 NO Predicted change in Energy=-4.388309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469452 0.648181 0.412795 2 6 0 0.470830 -0.158815 0.916070 3 6 0 1.567587 0.153164 1.919217 4 1 0 2.424284 0.569391 1.360897 5 6 0 2.060914 -1.161207 2.569507 6 1 0 2.358400 -1.887632 1.801603 7 1 0 2.922634 -0.994713 3.222565 8 1 0 1.271590 -1.631048 3.169248 9 14 0 1.152335 1.460346 3.272375 10 6 0 -0.410239 0.960491 4.215355 11 1 0 -0.666176 1.695667 4.987398 12 1 0 -1.259395 0.888699 3.526759 13 1 0 -0.302532 -0.014495 4.704739 14 6 0 0.942323 3.206609 2.553730 15 1 0 0.927252 3.939967 3.369049 16 1 0 1.774281 3.473253 1.890802 17 1 0 0.014106 3.327872 1.985189 18 6 0 2.630889 1.542121 4.459778 19 6 0 3.903404 1.924567 3.991723 20 6 0 5.002883 2.007359 4.846587 21 6 0 4.855503 1.710204 6.203291 22 6 0 3.606032 1.329925 6.693458 23 6 0 2.511325 1.246958 5.829467 24 1 0 1.547685 0.947397 6.234794 25 1 0 3.482590 1.096886 7.748334 26 1 0 5.709485 1.775079 6.872806 27 1 0 5.973231 2.304628 4.456263 28 1 0 4.044270 2.164135 2.938735 29 6 0 -1.486573 0.232623 -0.613388 30 1 0 -2.511442 0.385607 -0.248014 31 1 0 -1.392194 0.825026 -1.534104 32 1 0 -1.377640 -0.824261 -0.880642 33 1 0 -0.522429 1.687779 0.732757 34 1 0 0.478114 -1.191134 0.552267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337407 0.000000 3 C 2.581449 1.518720 0.000000 4 H 3.046115 2.131699 1.104036 0.000000 5 C 3.785241 2.503400 1.547197 2.141902 0.000000 6 H 4.044241 2.708486 2.191817 2.497103 1.098120 7 H 4.701081 3.468427 2.202837 2.482052 1.093968 8 H 3.977958 2.808113 2.198546 3.072584 1.097030 9 Si 3.386296 2.939099 1.926706 2.462804 2.862181 10 C 3.815823 3.593662 3.136212 4.041708 3.649249 11 H 4.697119 4.616015 4.096676 4.896014 4.630869 12 H 3.221588 3.302523 3.334221 4.285138 4.017823 13 H 4.346008 3.869487 3.359254 4.354047 3.385268 14 C 3.622467 3.772309 3.180738 3.251765 4.508804 15 H 4.639620 4.798483 4.105109 4.199352 5.286439 16 H 3.898702 3.980076 3.326638 3.022535 4.692656 17 H 3.144359 3.675405 3.535029 3.715900 4.968167 18 C 5.175840 4.485187 3.084520 3.254528 3.347533 19 C 5.793079 5.057933 3.590152 3.308405 3.865160 20 C 7.173028 6.378148 4.879426 4.568036 4.886725 21 C 7.938065 7.118517 5.620325 5.537242 5.409169 22 C 7.518050 6.739737 5.322913 5.514630 5.059654 23 C 6.211595 5.502844 4.168583 4.520485 4.077924 24 H 6.168796 5.538244 4.388099 4.966506 4.259571 25 H 8.344466 7.571481 6.207774 6.495969 5.825839 26 H 9.010044 8.164934 6.657625 6.528963 6.360206 27 H 7.784704 6.991276 5.520426 5.018701 5.556805 28 H 5.390007 4.717705 3.349236 2.767152 3.889463 29 C 1.503421 2.514734 3.968411 4.393861 4.965707 30 H 2.162253 3.247373 4.624867 5.194590 5.589052 31 H 2.161745 3.231432 4.597513 4.797070 5.719152 32 H 2.160062 2.662298 4.179584 4.628325 4.882696 33 H 1.089012 2.104775 2.851473 3.213794 4.261929 34 H 2.073744 1.094572 2.205138 2.746071 2.564256 6 7 8 9 10 6 H 0.000000 7 H 1.770535 0.000000 8 H 1.765629 1.770229 0.000000 9 Si 3.850548 3.027170 3.095412 0.000000 10 C 4.647941 3.989549 3.261742 1.892274 0.000000 11 H 5.668984 4.819994 4.257656 2.510709 1.096375 12 H 4.875717 4.596645 3.589265 2.491572 1.095620 13 H 4.360894 3.682304 2.729255 2.518622 1.096219 14 C 5.340623 4.692556 4.887761 1.899997 3.104104 15 H 6.202094 5.324855 5.585221 2.491692 3.373780 16 H 5.393351 4.801565 5.285926 2.519396 4.060744 17 H 5.721092 5.354940 5.251110 2.537729 3.279970 18 C 4.347797 2.837488 3.685398 1.898088 3.105881 19 C 4.660098 3.174226 4.499479 2.881206 4.425717 20 C 5.606796 3.997164 5.474853 4.195723 5.549440 21 C 6.209251 4.465119 5.763143 4.729287 5.678204 22 C 5.986610 4.232975 5.161108 4.212060 4.733700 23 C 5.106145 3.462687 4.110551 2.903638 3.350069 24 H 5.324267 3.838724 4.015243 3.032383 2.812788 25 H 6.747945 5.017063 5.770457 5.059289 5.258771 26 H 7.096640 5.363072 6.709169 5.816337 6.721356 27 H 6.139158 4.659808 6.265093 5.035419 6.527897 28 H 4.533435 3.364067 4.705773 2.994983 4.787605 29 C 5.011135 5.971766 5.038757 4.854924 5.000504 30 H 5.751861 6.593890 5.482327 5.193406 4.966609 31 H 5.705472 6.674960 5.937134 5.475444 5.834283 32 H 4.720508 5.946236 4.906214 5.372871 5.485470 33 H 4.714358 5.026268 4.491059 3.050609 3.559497 34 H 2.362504 3.625569 2.769787 3.857966 4.340146 11 12 13 14 15 11 H 0.000000 12 H 1.771037 0.000000 13 H 1.771098 1.766064 0.000000 14 C 3.285263 3.341714 4.068416 0.000000 15 H 3.192953 3.757198 4.351345 1.096716 0.000000 16 H 4.324875 4.308069 4.939208 1.096689 1.766492 17 H 3.484270 3.154015 4.320605 1.095231 1.767361 18 C 3.342543 4.053615 3.329867 3.042170 3.137154 19 C 4.682395 5.286181 4.685963 3.532628 3.647882 20 C 5.679367 6.496882 5.679387 4.814929 4.746458 21 C 5.653985 6.725375 5.641415 5.556212 5.332534 22 C 4.614777 5.821945 4.586866 5.268267 5.003986 23 C 3.317670 4.432736 3.282387 4.127039 3.976838 24 H 2.648978 3.900846 2.586427 4.361276 4.189618 25 H 5.019319 6.352280 4.982548 6.155306 5.813002 26 H 6.649069 7.781194 6.636824 6.590108 6.311323 27 H 6.688398 7.428305 6.695168 5.453737 5.414635 28 H 5.157982 5.486471 5.172995 3.295005 3.613108 29 C 5.846568 4.197959 5.453943 4.977425 5.952374 30 H 5.703579 4.008695 5.437751 5.266528 6.127091 31 H 6.619298 5.063005 6.388687 5.275632 6.254886 32 H 6.425738 4.730052 5.745264 5.781440 6.787508 33 H 4.257076 2.998015 4.326977 2.787164 3.758186 34 H 5.414185 4.023959 4.385990 4.854017 5.870620 16 17 18 19 20 16 H 0.000000 17 H 1.768689 0.000000 18 C 3.326062 4.019957 0.000000 19 C 3.368303 4.595877 1.408771 0.000000 20 C 4.616209 5.900784 2.447943 1.395170 0.000000 21 C 5.585680 6.621809 2.831430 2.417328 1.396663 22 C 5.569081 6.249922 2.446478 2.782337 2.412684 23 C 4.583962 5.034361 1.406223 2.402986 2.784263 24 H 5.030065 5.106630 2.162800 3.396416 3.871567 25 H 6.547986 7.086715 3.426110 3.869660 3.400057 26 H 6.571909 7.664027 3.918510 3.403661 2.158426 27 H 5.057515 6.531800 3.428219 2.155094 1.087335 28 H 2.822198 4.301832 2.167515 1.089045 2.140892 29 C 5.235056 4.311056 6.663729 7.288455 8.664528 30 H 5.698729 4.474652 7.067135 7.841812 9.222262 31 H 5.363735 4.541733 7.254381 7.732212 9.110880 32 H 6.007007 5.233560 7.084359 7.693206 9.029412 33 H 3.131112 2.132220 4.884190 5.501357 6.895999 34 H 5.022771 4.763400 5.231994 5.768020 7.010354 21 22 23 24 25 21 C 0.000000 22 C 1.395010 0.000000 23 C 2.418576 1.397049 0.000000 24 H 3.394779 2.143243 1.087487 0.000000 25 H 2.155971 1.087340 2.155905 2.461099 0.000000 26 H 1.087081 2.157508 3.405245 4.291001 2.487078 27 H 2.157490 3.399811 3.871582 4.958902 4.301124 28 H 3.394330 3.871163 3.398156 4.310149 4.958503 29 C 9.427209 8.973778 7.649996 7.524308 9.765138 30 H 9.881587 9.300498 7.931324 7.669350 10.018779 31 H 9.984214 9.640018 8.344918 8.307444 10.488140 32 H 9.770245 9.319039 8.027425 7.894664 10.088204 33 H 7.671336 7.259628 5.947642 5.925027 8.099855 34 H 7.714490 7.338517 6.158496 6.165095 8.126825 26 27 28 29 30 26 H 0.000000 27 H 2.487903 0.000000 28 H 4.289664 2.458358 0.000000 29 C 10.497881 9.254363 6.851170 0.000000 30 H 10.964504 9.889517 7.503059 1.098753 0.000000 31 H 11.045930 9.608496 7.166215 1.098893 1.760634 32 H 10.821268 9.607695 7.274287 1.095579 1.774684 33 H 8.748975 7.512563 5.093917 2.204350 2.571719 34 H 8.724383 7.593276 5.447065 2.691808 3.473328 31 32 33 34 31 H 0.000000 32 H 1.774083 0.000000 33 H 2.576721 3.105605 0.000000 34 H 3.451941 2.373109 3.053163 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867804 0.3043713 0.2964459 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8630810656 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000513 0.000509 -0.000138 Rot= 1.000000 -0.000105 -0.000037 -0.000168 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937182285 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098361 0.000044223 -0.000119278 2 6 -0.000164144 -0.000016955 0.000202124 3 6 0.000130508 -0.000157199 -0.000094007 4 1 -0.000066950 0.000171062 0.000017714 5 6 0.000002042 -0.000007639 0.000021185 6 1 0.000004675 0.000003202 -0.000007819 7 1 0.000004121 0.000004271 -0.000006923 8 1 0.000009487 -0.000006711 -0.000008898 9 14 0.000016392 0.000008835 -0.000029101 10 6 -0.000002040 -0.000014628 -0.000008178 11 1 -0.000004977 -0.000009460 0.000005051 12 1 0.000005291 -0.000002725 0.000024444 13 1 0.000003398 -0.000006961 0.000002933 14 6 -0.000013868 -0.000009879 0.000007233 15 1 -0.000010321 -0.000004331 0.000008041 16 1 -0.000001707 -0.000001195 0.000006540 17 1 -0.000014775 -0.000013956 -0.000003980 18 6 0.000010253 -0.000002713 0.000008442 19 6 -0.000005116 0.000005202 -0.000009100 20 6 -0.000002775 0.000002334 0.000012921 21 6 -0.000000751 0.000003846 -0.000006687 22 6 -0.000017075 -0.000009536 0.000003637 23 6 -0.000004026 -0.000004058 0.000002626 24 1 0.000000581 -0.000006662 0.000003375 25 1 0.000002362 -0.000004992 0.000001251 26 1 -0.000002911 0.000000427 0.000005532 27 1 -0.000003541 0.000006759 0.000008797 28 1 -0.000012805 0.000006381 0.000013822 29 6 0.000001455 -0.000009164 -0.000002046 30 1 0.000003815 0.000001153 -0.000004427 31 1 0.000001235 0.000008187 -0.000002692 32 1 0.000007752 0.000008183 -0.000005889 33 1 0.000018517 0.000007371 -0.000028957 34 1 0.000007538 0.000007326 -0.000017683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202124 RMS 0.000042759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155613 RMS 0.000021029 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.17D-06 DEPred=-4.39D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 9.7287D-01 9.6706D-02 Trust test= 1.18D+00 RLast= 3.22D-02 DXMaxT set to 5.78D-01 ITU= 1 1 0 Eigenvalues --- 0.00030 0.00053 0.00121 0.00253 0.00270 Eigenvalues --- 0.00338 0.00996 0.01195 0.01991 0.02040 Eigenvalues --- 0.02084 0.02136 0.02174 0.02428 0.02515 Eigenvalues --- 0.02576 0.02648 0.02730 0.02857 0.02957 Eigenvalues --- 0.03261 0.03556 0.03890 0.04077 0.04522 Eigenvalues --- 0.04975 0.05025 0.05190 0.05258 0.05439 Eigenvalues --- 0.07013 0.07106 0.08107 0.08640 0.11613 Eigenvalues --- 0.11812 0.12139 0.12228 0.12439 0.12980 Eigenvalues --- 0.13230 0.13664 0.14043 0.14358 0.14543 Eigenvalues --- 0.14729 0.15049 0.15398 0.15709 0.15965 Eigenvalues --- 0.16033 0.16042 0.16149 0.16661 0.16822 Eigenvalues --- 0.17047 0.18429 0.18936 0.19428 0.19666 Eigenvalues --- 0.19983 0.21667 0.22067 0.22753 0.24977 Eigenvalues --- 0.28516 0.31856 0.32912 0.33457 0.33597 Eigenvalues --- 0.33752 0.33771 0.33892 0.33938 0.34010 Eigenvalues --- 0.34063 0.34090 0.34167 0.34383 0.34445 Eigenvalues --- 0.34670 0.35107 0.35136 0.35141 0.35160 Eigenvalues --- 0.35230 0.35538 0.35891 0.39662 0.41462 Eigenvalues --- 0.41886 0.45395 0.46173 0.48235 0.60245 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.22022500D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22300 -0.22300 Iteration 1 RMS(Cart)= 0.00727295 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52733 0.00001 0.00002 0.00001 0.00003 2.52737 R2 2.84105 0.00000 0.00001 -0.00001 0.00001 2.84106 R3 2.05793 0.00000 0.00004 -0.00009 -0.00005 2.05788 R4 2.86996 0.00000 0.00000 -0.00002 -0.00002 2.86995 R5 2.06844 0.00000 -0.00001 0.00000 0.00000 2.06844 R6 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 R7 2.92378 0.00002 0.00005 0.00016 0.00021 2.92399 R8 3.64095 -0.00001 -0.00020 -0.00014 -0.00035 3.64060 R9 2.07515 0.00000 -0.00001 0.00000 -0.00001 2.07514 R10 2.06730 0.00000 0.00002 0.00001 0.00002 2.06732 R11 2.07309 0.00000 -0.00001 -0.00001 -0.00002 2.07306 R12 3.57588 0.00001 0.00005 0.00002 0.00007 3.57595 R13 3.59047 -0.00002 -0.00006 -0.00003 -0.00009 3.59039 R14 3.58687 0.00000 0.00002 0.00007 0.00009 3.58695 R15 2.07185 0.00000 0.00001 0.00001 0.00002 2.07187 R16 2.07042 -0.00002 -0.00001 0.00001 0.00000 2.07042 R17 2.07155 0.00000 0.00000 -0.00001 -0.00001 2.07155 R18 2.07249 0.00000 -0.00002 -0.00001 -0.00002 2.07247 R19 2.07244 0.00000 -0.00001 -0.00001 -0.00002 2.07242 R20 2.06969 0.00001 -0.00002 0.00002 0.00001 2.06969 R21 2.66219 -0.00001 0.00000 -0.00003 -0.00004 2.66216 R22 2.65738 0.00000 0.00000 0.00001 0.00001 2.65739 R23 2.63649 0.00000 -0.00001 0.00001 0.00000 2.63649 R24 2.05800 -0.00001 -0.00001 -0.00003 -0.00003 2.05796 R25 2.63931 -0.00001 0.00000 -0.00002 -0.00002 2.63929 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63619 0.00000 0.00000 0.00002 0.00002 2.63620 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.64004 0.00000 0.00000 0.00000 -0.00001 2.64003 R30 2.05478 0.00000 0.00000 -0.00001 0.00000 2.05477 R31 2.05505 0.00000 -0.00001 0.00000 -0.00001 2.05505 R32 2.07634 0.00000 0.00000 -0.00001 -0.00001 2.07633 R33 2.07661 0.00000 0.00000 0.00001 0.00001 2.07661 R34 2.07034 -0.00001 -0.00001 -0.00001 -0.00002 2.07032 A1 2.17210 0.00001 0.00005 -0.00007 -0.00003 2.17207 A2 2.09401 0.00000 0.00002 -0.00004 -0.00003 2.09398 A3 2.01695 -0.00001 -0.00007 0.00011 0.00004 2.01699 A4 2.25535 -0.00001 -0.00010 0.00012 0.00001 2.25537 A5 2.03610 -0.00001 0.00006 -0.00009 -0.00003 2.03607 A6 1.99157 0.00001 0.00007 -0.00003 0.00004 1.99161 A7 1.87946 -0.00002 -0.00005 0.00008 0.00002 1.87949 A8 1.91067 0.00004 0.00002 -0.00007 -0.00005 1.91062 A9 2.03490 -0.00001 0.00001 0.00074 0.00075 2.03566 A10 1.86022 0.00006 -0.00046 -0.00009 -0.00055 1.85967 A11 1.84069 -0.00004 0.00034 0.00011 0.00045 1.84114 A12 1.92825 -0.00003 0.00009 -0.00080 -0.00071 1.92755 A13 1.93311 0.00000 -0.00004 -0.00002 -0.00006 1.93305 A14 1.95279 0.00000 -0.00005 -0.00003 -0.00009 1.95271 A15 1.94356 0.00001 0.00005 0.00006 0.00011 1.94368 A16 1.88046 0.00000 0.00002 -0.00006 -0.00004 1.88041 A17 1.86910 0.00000 0.00003 -0.00004 -0.00001 1.86909 A18 1.88135 0.00000 0.00000 0.00009 0.00009 1.88144 A19 1.92702 0.00003 0.00003 -0.00009 -0.00006 1.92696 A20 1.96248 -0.00003 -0.00018 0.00107 0.00089 1.96337 A21 1.87622 0.00000 -0.00011 -0.00059 -0.00070 1.87552 A22 1.91771 0.00000 0.00005 -0.00054 -0.00050 1.91721 A23 1.92078 -0.00003 -0.00010 0.00005 -0.00005 1.92073 A24 1.85784 0.00003 0.00031 0.00011 0.00042 1.85826 A25 1.94609 0.00000 -0.00004 -0.00009 -0.00013 1.94596 A26 1.92209 0.00002 0.00005 -0.00001 0.00004 1.92213 A27 1.95657 0.00000 0.00002 0.00016 0.00018 1.95675 A28 1.88135 -0.00001 -0.00005 -0.00012 -0.00017 1.88119 A29 1.88070 0.00000 -0.00003 -0.00007 -0.00010 1.88060 A30 1.87387 0.00000 0.00005 0.00013 0.00017 1.87404 A31 1.91231 0.00000 0.00015 -0.00030 -0.00015 1.91215 A32 1.94792 0.00000 -0.00007 0.00047 0.00040 1.94832 A33 1.97336 -0.00002 -0.00029 -0.00024 -0.00054 1.97283 A34 1.87258 0.00000 0.00002 0.00008 0.00010 1.87268 A35 1.87573 0.00001 0.00014 -0.00016 -0.00002 1.87571 A36 1.87781 0.00001 0.00008 0.00015 0.00023 1.87804 A37 2.10305 -0.00001 0.00000 -0.00001 -0.00001 2.10304 A38 2.13418 0.00000 0.00000 -0.00002 -0.00002 2.13416 A39 2.04586 0.00001 0.00000 0.00004 0.00003 2.04589 A40 2.12278 0.00000 0.00000 -0.00003 -0.00002 2.12275 A41 2.09186 -0.00001 0.00000 -0.00005 -0.00005 2.09180 A42 2.06855 0.00001 0.00000 0.00008 0.00008 2.06863 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09387 0.00000 0.00000 0.00005 0.00005 2.09391 A45 2.09560 0.00000 0.00000 -0.00005 -0.00005 2.09555 A46 2.08729 0.00000 0.00000 0.00002 0.00002 2.08731 A47 2.09748 0.00000 0.00000 -0.00001 -0.00002 2.09747 A48 2.09842 0.00000 0.00000 0.00000 0.00000 2.09841 A49 2.09523 0.00000 -0.00001 -0.00002 -0.00002 2.09521 A50 2.09554 0.00000 0.00001 -0.00004 -0.00004 2.09550 A51 2.09242 0.00001 0.00000 0.00006 0.00006 2.09248 A52 2.12150 0.00000 0.00000 -0.00002 -0.00001 2.12148 A53 2.09001 0.00001 0.00001 -0.00001 0.00000 2.09000 A54 2.07168 0.00000 -0.00001 0.00003 0.00002 2.07170 A55 1.94506 0.00000 -0.00001 -0.00002 -0.00003 1.94502 A56 1.94419 0.00000 -0.00001 -0.00002 -0.00002 1.94417 A57 1.94538 0.00000 0.00001 0.00001 0.00002 1.94539 A58 1.85841 0.00000 -0.00001 -0.00001 -0.00002 1.85840 A59 1.88407 0.00000 0.00001 0.00002 0.00003 1.88411 A60 1.88297 0.00000 0.00001 0.00002 0.00003 1.88299 D1 3.10899 -0.00003 0.00073 0.00003 0.00076 3.10974 D2 -0.01192 0.00005 -0.00087 0.00038 -0.00049 -0.01241 D3 -0.01448 -0.00002 0.00102 0.00065 0.00166 -0.01282 D4 -3.13539 0.00006 -0.00059 0.00101 0.00042 -3.13497 D5 2.13103 0.00001 0.00032 -0.00036 -0.00004 2.13099 D6 -2.07934 0.00000 0.00030 -0.00040 -0.00010 -2.07944 D7 0.02484 0.00000 0.00031 -0.00038 -0.00007 0.02477 D8 -1.02796 0.00000 0.00005 -0.00096 -0.00091 -1.02887 D9 1.04485 -0.00001 0.00003 -0.00100 -0.00097 1.04388 D10 -3.13415 -0.00001 0.00004 -0.00098 -0.00094 -3.13509 D11 -1.48353 0.00016 0.00000 0.00000 0.00000 -1.48353 D12 2.78383 0.00008 0.00056 0.00011 0.00066 2.78449 D13 0.57946 0.00009 0.00041 0.00067 0.00108 0.58054 D14 1.63780 0.00008 0.00157 -0.00035 0.00122 1.63903 D15 -0.37802 0.00000 0.00213 -0.00024 0.00188 -0.37614 D16 -2.58238 0.00001 0.00198 0.00032 0.00230 -2.58009 D17 0.93950 0.00001 0.00001 0.00037 0.00039 0.93989 D18 3.03792 0.00001 -0.00003 0.00026 0.00023 3.03815 D19 -1.13847 0.00001 -0.00003 0.00039 0.00036 -1.13811 D20 -1.08857 -0.00002 0.00031 0.00037 0.00068 -1.08789 D21 1.00985 -0.00002 0.00027 0.00026 0.00053 1.01038 D22 3.11665 -0.00002 0.00027 0.00039 0.00066 3.11731 D23 -3.07984 0.00001 0.00012 0.00068 0.00080 -3.07904 D24 -0.98142 0.00001 0.00008 0.00056 0.00064 -0.98078 D25 1.12538 0.00001 0.00007 0.00070 0.00077 1.12615 D26 0.96453 0.00005 0.00182 0.00502 0.00684 0.97137 D27 -1.18406 0.00005 0.00187 0.00503 0.00690 -1.17717 D28 3.05999 0.00003 0.00165 0.00467 0.00632 3.06631 D29 3.04852 -0.00001 0.00201 0.00565 0.00766 3.05618 D30 0.89993 -0.00001 0.00206 0.00566 0.00771 0.90764 D31 -1.13921 -0.00002 0.00184 0.00529 0.00714 -1.13207 D32 -1.23105 0.00003 0.00170 0.00522 0.00692 -1.22413 D33 2.90354 0.00003 0.00175 0.00523 0.00698 2.91052 D34 0.86441 0.00001 0.00153 0.00487 0.00640 0.87081 D35 -3.13644 0.00000 0.00048 -0.00020 0.00028 -3.13615 D36 -1.04872 0.00000 0.00043 -0.00041 0.00001 -1.04871 D37 1.03637 0.00001 0.00054 -0.00016 0.00038 1.03674 D38 -0.96200 -0.00001 0.00031 0.00072 0.00103 -0.96097 D39 1.12571 -0.00001 0.00026 0.00050 0.00076 1.12647 D40 -3.07238 0.00000 0.00036 0.00076 0.00112 -3.07126 D41 1.07830 0.00000 0.00066 0.00056 0.00122 1.07952 D42 -3.11717 0.00000 0.00060 0.00034 0.00095 -3.11623 D43 -1.03208 0.00001 0.00071 0.00060 0.00131 -1.03077 D44 -2.92691 0.00000 0.00041 0.00438 0.00479 -2.92212 D45 -0.85538 0.00001 0.00048 0.00458 0.00506 -0.85032 D46 1.26457 0.00000 0.00032 0.00495 0.00527 1.26984 D47 1.20247 -0.00002 0.00046 0.00414 0.00461 1.20708 D48 -3.00918 -0.00001 0.00053 0.00434 0.00488 -3.00431 D49 -0.88924 -0.00002 0.00037 0.00472 0.00508 -0.88415 D50 -0.87684 0.00000 0.00038 0.00431 0.00469 -0.87215 D51 1.19469 0.00001 0.00045 0.00451 0.00496 1.19965 D52 -2.96855 0.00000 0.00028 0.00488 0.00517 -2.96338 D53 1.06740 -0.00001 -0.00075 -0.00009 -0.00085 1.06655 D54 -2.08902 -0.00001 -0.00064 -0.00017 -0.00081 -2.08983 D55 -3.11637 0.00001 -0.00084 -0.00054 -0.00137 -3.11774 D56 0.01040 0.00001 -0.00072 -0.00061 -0.00134 0.00906 D57 -1.03906 0.00001 -0.00066 -0.00109 -0.00175 -1.04082 D58 2.08771 0.00001 -0.00054 -0.00117 -0.00171 2.08599 D59 3.12864 0.00000 0.00011 -0.00012 -0.00002 3.12862 D60 -0.01261 0.00000 0.00011 -0.00013 -0.00001 -0.01262 D61 0.00114 0.00000 0.00000 -0.00005 -0.00005 0.00109 D62 -3.14011 0.00000 0.00000 -0.00005 -0.00005 -3.14016 D63 -3.12591 0.00000 -0.00013 0.00006 -0.00007 -3.12598 D64 0.01436 0.00000 -0.00008 0.00009 0.00001 0.01437 D65 0.00132 0.00000 -0.00001 -0.00002 -0.00004 0.00128 D66 3.14159 0.00000 0.00003 0.00001 0.00005 -3.14155 D67 -0.00260 0.00000 0.00002 0.00007 0.00009 -0.00251 D68 3.14064 0.00000 0.00003 0.00000 0.00003 3.14067 D69 3.13865 0.00000 0.00001 0.00007 0.00009 3.13874 D70 -0.00129 0.00000 0.00002 0.00001 0.00002 -0.00126 D71 0.00159 0.00000 -0.00002 -0.00002 -0.00004 0.00155 D72 -3.13992 0.00000 -0.00002 -0.00005 -0.00007 -3.13999 D73 3.14153 0.00000 -0.00002 0.00005 0.00002 3.14155 D74 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00001 D75 0.00082 0.00000 0.00000 -0.00005 -0.00004 0.00077 D76 -3.14157 0.00000 -0.00003 -0.00001 -0.00004 3.14158 D77 -3.14086 0.00000 0.00001 -0.00002 -0.00001 -3.14088 D78 -0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00007 D79 -0.00231 0.00000 0.00002 0.00007 0.00008 -0.00223 D80 3.14059 0.00000 -0.00003 0.00003 0.00000 3.14060 D81 3.14007 0.00000 0.00005 0.00003 0.00008 3.14015 D82 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.023446 0.001800 NO RMS Displacement 0.007273 0.001200 NO Predicted change in Energy=-5.575856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464019 0.651520 0.408220 2 6 0 0.471843 -0.158207 0.915380 3 6 0 1.565813 0.150762 1.922478 4 1 0 2.425919 0.564040 1.367204 5 6 0 2.053209 -1.165099 2.574495 6 1 0 2.351820 -1.892102 1.807580 7 1 0 2.912881 -1.000890 3.230839 8 1 0 1.260407 -1.633083 3.171073 9 14 0 1.150362 1.458222 3.275045 10 6 0 -0.409715 0.956109 4.221034 11 1 0 -0.665871 1.691673 4.992650 12 1 0 -1.259876 0.882046 3.533923 13 1 0 -0.299349 -0.018057 4.711450 14 6 0 0.935403 3.203985 2.556770 15 1 0 0.925270 3.937665 3.371861 16 1 0 1.762790 3.470755 1.888211 17 1 0 0.003242 3.324271 1.994503 18 6 0 2.631015 1.542278 4.459744 19 6 0 3.902430 1.924976 3.988970 20 6 0 5.003369 2.009447 4.841791 21 6 0 4.858606 1.713669 6.199068 22 6 0 3.610261 1.333114 6.691908 23 6 0 2.514059 1.248561 5.829974 24 1 0 1.551332 0.948826 6.237328 25 1 0 3.488923 1.101118 7.747256 26 1 0 5.713759 1.779795 6.866969 27 1 0 5.972852 2.306892 4.449457 28 1 0 4.041200 2.163396 2.935462 29 6 0 -1.479172 0.238400 -0.620896 30 1 0 -2.504693 0.395219 -0.259008 31 1 0 -1.379787 0.829633 -1.541841 32 1 0 -1.372939 -0.819088 -0.886800 33 1 0 -0.513923 1.691801 0.726365 34 1 0 0.476454 -1.191019 0.552947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337426 0.000000 3 C 2.581464 1.518710 0.000000 4 H 3.046153 2.131713 1.104043 0.000000 5 C 3.785405 2.503440 1.547311 2.141585 0.000000 6 H 4.044400 2.708639 2.191871 2.496409 1.098116 7 H 4.701180 3.468448 2.202885 2.481788 1.093979 8 H 3.978243 2.808068 2.198719 3.072411 1.097018 9 Si 3.387577 2.939600 1.926523 2.463020 2.861419 10 C 3.825346 3.598081 3.136025 4.042138 3.643707 11 H 4.705281 4.619587 4.096435 4.896385 4.626232 12 H 3.233659 3.307226 3.334075 4.287294 4.010965 13 H 4.358124 3.876149 3.359419 4.353149 3.378877 14 C 3.617973 3.770064 3.181496 3.256688 4.509845 15 H 4.638107 4.797505 4.105075 4.201421 5.286420 16 H 3.885503 3.972695 3.326008 3.026579 4.695367 17 H 3.142964 3.675832 3.538076 3.725821 4.969225 18 C 5.175667 4.485107 3.083616 3.250048 3.349316 19 C 5.788725 5.055248 3.588594 3.302406 3.868970 20 C 7.168881 6.375747 4.877898 4.561271 4.890994 21 C 7.936777 7.117933 5.619109 5.530508 5.412494 22 C 7.519911 6.741067 5.322141 5.508776 5.061479 23 C 6.214566 5.504805 4.168077 4.515823 4.078760 24 H 6.174830 5.542016 4.388057 4.962969 4.258744 25 H 8.348014 7.573850 6.207219 6.490261 5.827047 26 H 9.008518 8.164248 6.656365 6.521914 6.363754 27 H 7.778506 6.987668 5.518742 5.011840 5.561817 28 H 5.382352 4.712842 3.347293 2.761612 3.893749 29 C 1.503424 2.514737 3.968422 4.394124 4.965687 30 H 2.162228 3.247342 4.624679 5.194613 5.589078 31 H 2.161733 3.231454 4.597709 4.797550 5.719146 32 H 2.160069 2.662299 4.179583 4.628704 4.882496 33 H 1.088986 2.104754 2.851454 3.213283 4.262349 34 H 2.073738 1.094569 2.205152 2.746573 2.563881 6 7 8 9 10 6 H 0.000000 7 H 1.770513 0.000000 8 H 1.765612 1.770285 0.000000 9 Si 3.849887 3.025832 3.095010 0.000000 10 C 4.643612 3.981202 3.255094 1.892313 0.000000 11 H 5.665207 4.812623 4.252375 2.510651 1.096387 12 H 4.870370 4.587942 3.579017 2.491635 1.095619 13 H 4.355824 3.671048 2.722850 2.518794 1.096215 14 C 5.342062 4.695291 4.886739 1.899951 3.103556 15 H 6.202273 5.325392 5.584430 2.491520 3.375345 16 H 5.395711 4.808427 5.286519 2.519656 4.060207 17 H 5.723749 5.357382 5.247870 2.537284 3.276609 18 C 4.348205 2.838549 3.690820 1.898133 3.105900 19 C 4.661860 3.180355 4.506553 2.881220 4.425737 20 C 5.608853 4.003427 5.483528 4.195737 5.549445 21 C 6.210534 4.468228 5.772048 4.729296 5.678179 22 C 5.986848 4.232365 5.168792 4.212091 4.733662 23 C 5.105854 3.460432 4.116463 2.903669 3.350026 24 H 5.322999 3.833299 4.019055 3.032389 2.812685 25 H 6.747750 5.014806 5.777853 5.059354 5.258769 26 H 7.098090 5.366429 6.718610 5.816350 6.721336 27 H 6.141900 4.667962 6.274137 5.035464 6.527936 28 H 4.535767 3.372396 4.711854 2.994917 4.787575 29 C 5.011290 5.971753 5.038529 4.856004 5.010302 30 H 5.752246 6.593804 5.482284 5.194124 4.977379 31 H 5.705379 6.675049 5.936931 5.477150 5.845319 32 H 4.720685 5.946113 4.905449 5.373467 5.492639 33 H 4.714431 5.026525 4.492182 3.052896 3.572787 34 H 2.362756 3.625387 2.768500 3.857778 4.341695 11 12 13 14 15 11 H 0.000000 12 H 1.770938 0.000000 13 H 1.771042 1.766173 0.000000 14 C 3.284003 3.341479 4.068024 0.000000 15 H 3.194240 3.760044 4.352232 1.096705 0.000000 16 H 4.324473 4.306541 4.939120 1.096680 1.766539 17 H 3.478790 3.151150 4.317931 1.095234 1.767344 18 C 3.343017 4.053651 3.329420 3.042643 3.135431 19 C 4.683074 5.286226 4.685329 3.534164 3.646261 20 C 5.680143 6.496906 5.678607 4.816284 4.744429 21 C 5.654712 6.725356 5.640601 5.556878 5.330139 22 C 4.615338 5.821904 4.586167 5.268243 5.001557 23 C 3.318044 4.432694 3.281872 4.126706 3.974651 24 H 2.648968 3.900737 2.586153 4.360231 4.187602 25 H 5.019853 6.352264 4.981935 6.154970 5.810542 26 H 6.649851 7.781178 6.635963 6.590813 6.308867 27 H 6.689260 7.428374 6.694366 5.455541 5.412828 28 H 5.158591 5.486476 5.172353 3.297303 3.612131 29 C 5.855371 4.210095 5.467328 4.972166 5.950463 30 H 5.713315 4.021554 5.453420 5.258520 6.123461 31 H 6.629658 5.077451 6.402310 5.272216 6.254408 32 H 6.432092 4.738084 5.756271 5.776827 6.785621 33 H 4.268990 3.015714 4.341723 2.781659 3.756838 34 H 5.415330 4.024757 4.389859 4.852011 5.869507 16 17 18 19 20 16 H 0.000000 17 H 1.768831 0.000000 18 C 3.329507 4.019714 0.000000 19 C 3.373527 4.597782 1.408752 0.000000 20 C 4.621732 5.902295 2.447912 1.395172 0.000000 21 C 5.590610 6.621705 2.831393 2.417324 1.396655 22 C 5.572985 6.248273 2.446473 2.782362 2.412698 23 C 4.586944 5.032258 1.406229 2.403000 2.784262 24 H 5.031865 5.103028 2.162801 3.396417 3.871563 25 H 6.551575 7.084247 3.426130 3.869683 3.400050 26 H 6.577046 7.663964 3.918477 3.403655 2.158412 27 H 5.063515 6.534379 3.428209 2.155123 1.087335 28 H 2.827910 4.305594 2.167451 1.089027 2.140925 29 C 5.220542 4.308186 6.663831 7.284027 8.660306 30 H 5.681626 4.466250 7.068087 7.838156 9.219266 31 H 5.349446 4.543315 7.253510 7.726025 9.104251 32 H 5.994684 5.230985 7.084717 7.689768 9.026331 33 H 3.114159 2.130867 4.883759 5.495738 6.890438 34 H 5.016945 4.763388 5.232218 5.766541 7.009289 21 22 23 24 25 21 C 0.000000 22 C 1.395019 0.000000 23 C 2.418564 1.397046 0.000000 24 H 3.394777 2.143247 1.087484 0.000000 25 H 2.155954 1.087338 2.155938 2.461165 0.000000 26 H 1.087084 2.157516 3.405238 4.291009 2.487047 27 H 2.157452 3.399804 3.871581 4.958898 4.301079 28 H 3.394338 3.871171 3.398129 4.310097 4.958508 29 C 9.426334 8.976516 7.653761 7.531527 9.769966 30 H 9.882470 9.305242 7.936735 7.678554 10.026065 31 H 9.981019 9.640990 8.347527 8.313912 10.491204 32 H 9.770186 9.322074 8.031126 7.901270 10.093157 33 H 7.669095 7.261216 5.950795 5.931947 8.103369 34 H 7.714866 7.340221 6.160390 6.168184 8.129388 26 27 28 29 30 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.289680 2.458465 0.000000 29 C 10.496775 9.247692 6.843084 0.000000 30 H 10.965379 9.883972 7.495318 1.098748 0.000000 31 H 11.042159 9.598919 7.156274 1.098896 1.760622 32 H 10.821109 9.602501 7.267585 1.095569 1.774692 33 H 8.746358 7.504532 5.084452 2.204358 2.572013 34 H 8.724791 7.591348 5.443886 2.691769 3.473134 31 32 33 34 31 H 0.000000 32 H 1.774093 0.000000 33 H 2.576395 3.105603 0.000000 34 H 3.452072 2.373069 3.053125 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2856885 0.3043378 0.2965016 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8338492419 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000089 -0.000018 0.000071 Rot= 1.000000 -0.000047 -0.000063 -0.000115 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937182989 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158297 0.000056665 -0.000171761 2 6 -0.000263320 -0.000037262 0.000301282 3 6 0.000193046 -0.000230312 -0.000156900 4 1 -0.000085189 0.000225272 0.000029650 5 6 -0.000004735 0.000006107 0.000004606 6 1 0.000007584 0.000005012 -0.000004542 7 1 0.000005266 0.000002027 -0.000003506 8 1 0.000006316 -0.000003196 -0.000007225 9 14 0.000008710 -0.000003085 -0.000003839 10 6 0.000009543 -0.000010734 0.000000484 11 1 -0.000004673 -0.000008716 0.000000214 12 1 -0.000004774 -0.000007376 0.000011820 13 1 0.000000857 -0.000004394 -0.000003990 14 6 0.000000652 -0.000009796 0.000010663 15 1 -0.000010176 0.000001769 0.000007908 16 1 -0.000004181 0.000005921 0.000005156 17 1 -0.000007629 -0.000002904 0.000000504 18 6 -0.000006559 -0.000000377 0.000006930 19 6 -0.000005391 0.000003853 -0.000000203 20 6 0.000003487 0.000002783 0.000011094 21 6 -0.000001972 0.000002465 -0.000001649 22 6 -0.000008583 -0.000003814 -0.000000139 23 6 0.000000770 -0.000006605 0.000004622 24 1 -0.000001060 -0.000006821 0.000002178 25 1 -0.000003060 -0.000005686 0.000001834 26 1 -0.000004845 0.000000515 0.000005015 27 1 -0.000005095 0.000007133 0.000003653 28 1 -0.000003581 0.000010131 0.000003454 29 6 0.000012319 0.000000993 -0.000004366 30 1 0.000000185 -0.000001036 -0.000003008 31 1 0.000000319 0.000004774 -0.000002558 32 1 0.000003679 0.000001086 -0.000007335 33 1 -0.000001725 -0.000003913 -0.000017962 34 1 0.000015519 0.000009519 -0.000022085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301282 RMS 0.000062375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190180 RMS 0.000023717 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.04D-07 DEPred=-5.58D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.66D-02 DXMaxT set to 5.78D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00032 0.00053 0.00121 0.00205 0.00253 Eigenvalues --- 0.00314 0.01038 0.01195 0.01978 0.02035 Eigenvalues --- 0.02081 0.02136 0.02174 0.02429 0.02515 Eigenvalues --- 0.02593 0.02647 0.02730 0.02870 0.02961 Eigenvalues --- 0.03216 0.03549 0.03882 0.03984 0.04546 Eigenvalues --- 0.04976 0.05032 0.05191 0.05260 0.05436 Eigenvalues --- 0.07015 0.07104 0.08070 0.08508 0.11621 Eigenvalues --- 0.11814 0.12135 0.12226 0.12440 0.12975 Eigenvalues --- 0.13230 0.13666 0.14041 0.14359 0.14516 Eigenvalues --- 0.14730 0.15049 0.15430 0.15706 0.15956 Eigenvalues --- 0.16031 0.16034 0.16151 0.16645 0.16808 Eigenvalues --- 0.17044 0.18405 0.18883 0.19426 0.19663 Eigenvalues --- 0.19984 0.21667 0.22065 0.22750 0.25322 Eigenvalues --- 0.28943 0.31859 0.32973 0.33489 0.33599 Eigenvalues --- 0.33757 0.33769 0.33893 0.33939 0.34004 Eigenvalues --- 0.34073 0.34109 0.34169 0.34384 0.34446 Eigenvalues --- 0.34669 0.35108 0.35136 0.35141 0.35171 Eigenvalues --- 0.35230 0.35538 0.35941 0.40729 0.41471 Eigenvalues --- 0.41910 0.45396 0.46177 0.48234 0.60252 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.23748141D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46266 -0.50490 0.04224 Iteration 1 RMS(Cart)= 0.00387174 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52737 -0.00001 0.00001 -0.00002 -0.00001 2.52736 R2 2.84106 0.00000 0.00000 0.00000 0.00000 2.84106 R3 2.05788 -0.00001 -0.00003 0.00000 -0.00003 2.05785 R4 2.86995 0.00001 -0.00001 -0.00002 -0.00003 2.86992 R5 2.06844 0.00000 0.00000 0.00001 0.00001 2.06844 R6 2.08634 0.00000 0.00001 -0.00001 -0.00001 2.08633 R7 2.92399 0.00000 0.00009 -0.00002 0.00007 2.92406 R8 3.64060 0.00001 -0.00012 0.00002 -0.00010 3.64050 R9 2.07514 0.00000 0.00000 0.00000 0.00000 2.07514 R10 2.06732 0.00000 0.00001 0.00001 0.00002 2.06734 R11 2.07306 0.00000 -0.00001 0.00000 -0.00001 2.07306 R12 3.57595 0.00000 0.00002 0.00001 0.00004 3.57599 R13 3.59039 -0.00001 -0.00003 -0.00006 -0.00009 3.59030 R14 3.58695 0.00000 0.00004 0.00002 0.00005 3.58700 R15 2.07187 0.00000 0.00001 0.00000 0.00001 2.07188 R16 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R17 2.07155 0.00000 0.00000 -0.00001 -0.00001 2.07153 R18 2.07247 0.00000 -0.00001 0.00001 0.00001 2.07248 R19 2.07242 0.00000 -0.00001 0.00000 0.00000 2.07242 R20 2.06969 0.00000 0.00001 0.00000 0.00000 2.06970 R21 2.66216 0.00000 -0.00002 0.00001 0.00000 2.66215 R22 2.65739 0.00000 0.00000 0.00002 0.00002 2.65741 R23 2.63649 0.00000 0.00000 0.00001 0.00002 2.63651 R24 2.05796 0.00000 -0.00001 0.00001 0.00000 2.05796 R25 2.63929 0.00000 -0.00001 -0.00001 -0.00002 2.63928 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63620 0.00000 0.00001 0.00001 0.00002 2.63622 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64003 0.00000 0.00000 -0.00002 -0.00002 2.64001 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R32 2.07633 0.00000 0.00000 0.00001 0.00001 2.07634 R33 2.07661 0.00000 0.00000 0.00000 0.00000 2.07662 R34 2.07032 0.00000 -0.00001 0.00001 0.00000 2.07033 A1 2.17207 0.00000 -0.00002 -0.00004 -0.00006 2.17202 A2 2.09398 0.00001 -0.00002 0.00011 0.00010 2.09408 A3 2.01699 -0.00001 0.00003 -0.00007 -0.00004 2.01694 A4 2.25537 0.00003 0.00003 0.00014 0.00016 2.25553 A5 2.03607 -0.00002 -0.00003 -0.00007 -0.00010 2.03597 A6 1.99161 -0.00001 0.00000 -0.00007 -0.00007 1.99154 A7 1.87949 -0.00001 0.00002 0.00006 0.00009 1.87957 A8 1.91062 0.00002 -0.00003 -0.00004 -0.00007 1.91055 A9 2.03566 0.00001 0.00035 0.00016 0.00050 2.03616 A10 1.85967 0.00008 -0.00017 0.00006 -0.00011 1.85956 A11 1.84114 -0.00006 0.00015 -0.00014 0.00001 1.84115 A12 1.92755 -0.00003 -0.00034 -0.00010 -0.00044 1.92710 A13 1.93305 0.00000 -0.00002 0.00002 0.00000 1.93305 A14 1.95271 0.00000 -0.00003 0.00003 0.00000 1.95271 A15 1.94368 0.00000 0.00004 -0.00003 0.00001 1.94369 A16 1.88041 0.00000 -0.00002 -0.00003 -0.00005 1.88036 A17 1.86909 0.00000 -0.00001 0.00000 -0.00001 1.86908 A18 1.88144 0.00000 0.00004 0.00000 0.00004 1.88148 A19 1.92696 0.00001 -0.00003 0.00013 0.00010 1.92706 A20 1.96337 -0.00001 0.00045 -0.00008 0.00036 1.96373 A21 1.87552 0.00000 -0.00030 0.00007 -0.00024 1.87528 A22 1.91721 0.00000 -0.00024 0.00010 -0.00013 1.91708 A23 1.92073 -0.00001 0.00000 -0.00021 -0.00022 1.92052 A24 1.85826 0.00000 0.00013 -0.00002 0.00011 1.85837 A25 1.94596 0.00000 -0.00005 -0.00014 -0.00020 1.94576 A26 1.92213 0.00002 0.00001 0.00027 0.00028 1.92241 A27 1.95675 0.00000 0.00008 -0.00001 0.00007 1.95682 A28 1.88119 -0.00001 -0.00007 -0.00001 -0.00008 1.88111 A29 1.88060 0.00000 -0.00004 -0.00002 -0.00006 1.88054 A30 1.87404 -0.00001 0.00007 -0.00008 -0.00001 1.87403 A31 1.91215 0.00000 -0.00010 0.00012 0.00002 1.91217 A32 1.94832 0.00000 0.00020 0.00003 0.00023 1.94855 A33 1.97283 0.00000 -0.00019 -0.00005 -0.00025 1.97258 A34 1.87268 0.00000 0.00004 -0.00003 0.00001 1.87269 A35 1.87571 0.00000 -0.00003 0.00002 -0.00001 1.87570 A36 1.87804 0.00000 0.00009 -0.00008 0.00001 1.87805 A37 2.10304 0.00000 -0.00001 -0.00004 -0.00004 2.10300 A38 2.13416 0.00000 -0.00001 0.00006 0.00005 2.13421 A39 2.04589 0.00000 0.00002 -0.00002 0.00000 2.04589 A40 2.12275 0.00000 -0.00001 0.00001 0.00000 2.12275 A41 2.09180 0.00000 -0.00002 0.00003 0.00001 2.09181 A42 2.06863 0.00000 0.00004 -0.00004 -0.00001 2.06862 A43 2.09372 0.00000 0.00000 -0.00001 0.00000 2.09372 A44 2.09391 0.00000 0.00002 -0.00004 -0.00001 2.09390 A45 2.09555 0.00000 -0.00002 0.00004 0.00002 2.09557 A46 2.08731 0.00000 0.00001 0.00000 0.00001 2.08731 A47 2.09747 0.00000 -0.00001 0.00002 0.00001 2.09748 A48 2.09841 0.00000 0.00000 -0.00002 -0.00002 2.09840 A49 2.09521 0.00000 -0.00001 0.00001 0.00000 2.09520 A50 2.09550 0.00000 -0.00002 0.00002 0.00000 2.09550 A51 2.09248 0.00000 0.00003 -0.00003 0.00000 2.09249 A52 2.12148 0.00000 -0.00001 0.00001 0.00000 2.12149 A53 2.09000 0.00000 0.00000 0.00001 0.00000 2.09001 A54 2.07170 0.00000 0.00001 -0.00001 -0.00001 2.07169 A55 1.94502 0.00000 -0.00001 0.00000 -0.00001 1.94501 A56 1.94417 0.00000 -0.00001 0.00001 0.00001 1.94417 A57 1.94539 0.00000 0.00001 0.00003 0.00004 1.94543 A58 1.85840 0.00000 -0.00001 -0.00003 -0.00003 1.85837 A59 1.88411 0.00000 0.00001 -0.00003 -0.00002 1.88409 A60 1.88299 0.00000 0.00001 0.00000 0.00001 1.88300 D1 3.10974 -0.00005 0.00021 -0.00025 -0.00004 3.10971 D2 -0.01241 0.00006 -0.00006 0.00023 0.00017 -0.01224 D3 -0.01282 -0.00005 0.00058 -0.00032 0.00026 -0.01256 D4 -3.13497 0.00006 0.00031 0.00016 0.00046 -3.13450 D5 2.13099 0.00000 -0.00008 -0.00001 -0.00009 2.13090 D6 -2.07944 0.00000 -0.00010 -0.00003 -0.00013 -2.07957 D7 0.02477 0.00000 -0.00009 0.00000 -0.00009 0.02468 D8 -1.02887 0.00000 -0.00043 0.00006 -0.00037 -1.02925 D9 1.04388 0.00000 -0.00045 0.00004 -0.00041 1.04347 D10 -3.13509 0.00000 -0.00044 0.00007 -0.00037 -3.13547 D11 -1.48353 0.00019 0.00000 0.00000 0.00000 -1.48353 D12 2.78449 0.00010 0.00020 -0.00008 0.00012 2.78462 D13 0.58054 0.00011 0.00042 -0.00003 0.00039 0.58093 D14 1.63903 0.00009 0.00027 -0.00047 -0.00020 1.63883 D15 -0.37614 -0.00001 0.00047 -0.00054 -0.00007 -0.37621 D16 -2.58009 0.00000 0.00069 -0.00049 0.00019 -2.57989 D17 0.93989 0.00001 0.00018 0.00030 0.00047 0.94036 D18 3.03815 0.00001 0.00011 0.00030 0.00041 3.03856 D19 -1.13811 0.00001 0.00017 0.00030 0.00048 -1.13763 D20 -1.08789 -0.00003 0.00026 0.00021 0.00047 -1.08742 D21 1.01038 -0.00003 0.00019 0.00022 0.00041 1.01078 D22 3.11731 -0.00003 0.00025 0.00022 0.00047 3.11778 D23 -3.07904 0.00002 0.00035 0.00039 0.00074 -3.07830 D24 -0.98078 0.00002 0.00028 0.00039 0.00068 -0.98010 D25 1.12615 0.00002 0.00034 0.00040 0.00074 1.12689 D26 0.97137 0.00003 0.00282 0.00017 0.00299 0.97437 D27 -1.17717 0.00002 0.00284 0.00000 0.00283 -1.17433 D28 3.06631 0.00002 0.00261 0.00003 0.00264 3.06896 D29 3.05618 -0.00002 0.00316 0.00025 0.00341 3.05959 D30 0.90764 -0.00003 0.00318 0.00007 0.00325 0.91089 D31 -1.13207 -0.00003 0.00295 0.00011 0.00306 -1.12901 D32 -1.22413 0.00002 0.00288 0.00019 0.00307 -1.22106 D33 2.91052 0.00002 0.00290 0.00002 0.00291 2.91343 D34 0.87081 0.00001 0.00267 0.00005 0.00272 0.87353 D35 -3.13615 0.00000 0.00004 -0.00073 -0.00069 -3.13684 D36 -1.04871 0.00000 -0.00007 -0.00066 -0.00073 -1.04944 D37 1.03674 0.00000 0.00007 -0.00059 -0.00052 1.03623 D38 -0.96097 0.00000 0.00042 -0.00067 -0.00025 -0.96122 D39 1.12647 0.00000 0.00030 -0.00059 -0.00029 1.12618 D40 -3.07126 0.00000 0.00045 -0.00053 -0.00008 -3.07134 D41 1.07952 0.00000 0.00044 -0.00076 -0.00032 1.07919 D42 -3.11623 0.00000 0.00032 -0.00069 -0.00036 -3.11659 D43 -1.03077 0.00000 0.00047 -0.00062 -0.00015 -1.03092 D44 -2.92212 0.00000 0.00214 -0.00218 -0.00004 -2.92216 D45 -0.85032 0.00000 0.00225 -0.00213 0.00012 -0.85020 D46 1.26984 0.00000 0.00238 -0.00226 0.00012 1.26996 D47 1.20708 -0.00001 0.00204 -0.00237 -0.00033 1.20675 D48 -3.00431 -0.00001 0.00216 -0.00232 -0.00016 -3.00447 D49 -0.88415 -0.00001 0.00228 -0.00245 -0.00017 -0.88432 D50 -0.87215 0.00000 0.00210 -0.00216 -0.00006 -0.87221 D51 1.19965 0.00000 0.00221 -0.00211 0.00010 1.19975 D52 -2.96338 0.00000 0.00234 -0.00224 0.00010 -2.96328 D53 1.06655 0.00000 -0.00025 0.00368 0.00344 1.06998 D54 -2.08983 0.00000 -0.00025 0.00395 0.00369 -2.08613 D55 -3.11774 0.00000 -0.00048 0.00376 0.00329 -3.11446 D56 0.00906 0.00000 -0.00048 0.00403 0.00354 0.01261 D57 -1.04082 0.00000 -0.00069 0.00376 0.00307 -1.03774 D58 2.08599 0.00000 -0.00069 0.00402 0.00333 2.08932 D59 3.12862 0.00000 -0.00003 0.00034 0.00031 3.12893 D60 -0.01262 0.00000 -0.00003 0.00047 0.00044 -0.01218 D61 0.00109 0.00000 -0.00002 0.00008 0.00006 0.00115 D62 -3.14016 0.00000 -0.00002 0.00022 0.00020 -3.13996 D63 -3.12598 0.00000 -0.00001 -0.00030 -0.00031 -3.12629 D64 0.01437 0.00000 0.00002 -0.00038 -0.00036 0.01401 D65 0.00128 0.00000 -0.00001 -0.00004 -0.00006 0.00123 D66 -3.14155 0.00000 0.00002 -0.00012 -0.00011 3.14153 D67 -0.00251 0.00000 0.00004 -0.00007 -0.00003 -0.00254 D68 3.14067 0.00000 0.00001 0.00001 0.00002 3.14069 D69 3.13874 0.00000 0.00004 -0.00020 -0.00016 3.13858 D70 -0.00126 0.00000 0.00001 -0.00013 -0.00012 -0.00138 D71 0.00155 0.00000 -0.00002 0.00000 -0.00001 0.00153 D72 -3.13999 0.00000 -0.00003 0.00005 0.00002 -3.13997 D73 3.14155 0.00000 0.00001 -0.00007 -0.00006 3.14149 D74 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D75 0.00077 0.00000 -0.00002 0.00004 0.00002 0.00079 D76 3.14158 0.00000 -0.00001 0.00007 0.00006 -3.14155 D77 -3.14088 0.00000 -0.00001 0.00000 -0.00001 -3.14089 D78 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D79 -0.00223 0.00000 0.00004 -0.00002 0.00002 -0.00221 D80 3.14060 0.00000 0.00001 0.00006 0.00007 3.14067 D81 3.14015 0.00000 0.00003 -0.00005 -0.00002 3.14013 D82 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00018 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.013309 0.001800 NO RMS Displacement 0.003872 0.001200 NO Predicted change in Energy=-1.246608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461956 0.652313 0.406130 2 6 0 0.471706 -0.158509 0.915583 3 6 0 1.564492 0.149279 1.924304 4 1 0 2.426304 0.560662 1.370276 5 6 0 2.048547 -1.167062 2.577922 6 1 0 2.347653 -1.894853 1.811952 7 1 0 2.907146 -1.003876 3.235942 8 1 0 1.253809 -1.633594 3.173051 9 14 0 1.149692 1.457808 3.275963 10 6 0 -0.409490 0.956212 4.223740 11 1 0 -0.664629 1.692232 4.995266 12 1 0 -1.260544 0.881915 3.537758 13 1 0 -0.298724 -0.017677 4.714603 14 6 0 0.933768 3.203096 2.556952 15 1 0 0.924003 3.937211 3.371659 16 1 0 1.760428 3.469900 1.887509 17 1 0 0.001042 3.322630 1.995458 18 6 0 2.631213 1.542649 4.459565 19 6 0 3.901398 1.928910 3.988384 20 6 0 5.003018 2.013684 4.840310 21 6 0 4.860173 1.714657 6.197069 22 6 0 3.613056 1.330580 6.690313 23 6 0 2.516182 1.245747 5.829283 24 1 0 1.554433 0.943301 6.236947 25 1 0 3.493209 1.096092 7.745282 26 1 0 5.715841 1.781017 6.864286 27 1 0 5.971511 2.313935 4.447668 28 1 0 4.038633 2.170054 2.935297 29 6 0 -1.475928 0.239920 -0.624444 30 1 0 -2.501844 0.398568 -0.264465 31 1 0 -1.374071 0.830312 -1.545660 32 1 0 -1.370855 -0.817931 -0.889369 33 1 0 -0.510652 1.692999 0.723080 34 1 0 0.475309 -1.191557 0.553799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337422 0.000000 3 C 2.581547 1.518694 0.000000 4 H 3.046312 2.131761 1.104038 0.000000 5 C 3.785423 2.503393 1.547346 2.141527 0.000000 6 H 4.044538 2.708790 2.191903 2.496160 1.098114 7 H 4.701238 3.468440 2.202925 2.481873 1.093988 8 H 3.978074 2.807797 2.198757 3.072377 1.097014 9 Si 3.388535 2.939990 1.926471 2.462977 2.860969 10 C 3.830046 3.600418 3.136105 4.042331 3.641285 11 H 4.709849 4.621721 4.096400 4.896414 4.623898 12 H 3.239992 3.310434 3.334789 4.288826 4.008700 13 H 4.363309 3.878910 3.359348 4.352559 3.375822 14 C 3.616707 3.769348 3.181801 3.258577 4.510150 15 H 4.637434 4.797062 4.105301 4.202800 5.286608 16 H 3.882302 3.971246 3.326600 3.028959 4.696924 17 H 3.141802 3.675049 3.538304 3.728434 4.968790 18 C 5.175975 4.485222 3.083330 3.248075 3.350016 19 C 5.788013 5.055909 3.590076 3.301893 3.873951 20 C 7.168069 6.376103 4.878787 4.559810 4.895349 21 C 7.936535 7.117688 5.618580 5.527509 5.413664 22 C 7.520420 6.740398 5.320426 5.504902 5.059413 23 C 6.215468 5.504204 4.166151 4.512223 4.075742 24 H 6.176481 5.541047 4.385141 4.958937 4.252792 25 H 8.348857 7.572865 6.204852 6.485805 5.823273 26 H 9.008158 8.163932 6.655801 6.518778 6.364992 27 H 7.777179 6.988309 5.520409 5.011268 5.568028 28 H 5.381033 4.714278 3.350673 2.763881 3.901858 29 C 1.503426 2.514698 3.968436 4.394223 4.965548 30 H 2.162228 3.247284 4.624711 5.194737 5.588956 31 H 2.161741 3.231467 4.597783 4.797733 5.719069 32 H 2.160101 2.662278 4.179535 4.628707 4.882245 33 H 1.088969 2.104796 2.851707 3.213527 4.262615 34 H 2.073675 1.094572 2.205095 2.746504 2.563738 6 7 8 9 10 6 H 0.000000 7 H 1.770486 0.000000 8 H 1.765599 1.770317 0.000000 9 Si 3.849516 3.024919 3.094867 0.000000 10 C 4.641889 3.977155 3.252324 1.892334 0.000000 11 H 5.663436 4.808512 4.249940 2.510521 1.096391 12 H 4.869079 4.584424 3.575300 2.491872 1.095621 13 H 4.353445 3.665601 2.719914 2.518858 1.096209 14 C 5.342582 4.696154 4.886265 1.899903 3.103388 15 H 6.202615 5.325938 5.584093 2.491492 3.374997 16 H 5.397325 4.811227 5.287243 2.519786 4.060191 17 H 5.723844 5.357508 5.245981 2.537056 3.276235 18 C 4.348181 2.838693 3.693356 1.898161 3.105704 19 C 4.666063 3.186838 4.512863 2.881210 4.425527 20 C 5.612360 4.009033 5.489896 4.195748 5.549203 21 C 6.210521 4.469117 5.775926 4.729323 5.677905 22 C 5.983567 4.228555 5.169479 4.212141 4.733393 23 C 5.102031 3.455296 4.115794 2.903739 3.349799 24 H 5.316474 3.824574 4.014751 3.032484 2.812501 25 H 6.742585 5.008740 5.776798 5.059419 5.258506 26 H 7.098084 5.367428 6.722686 5.816377 6.721046 27 H 6.147621 4.676161 6.282065 5.035453 6.527690 28 H 4.543653 3.382969 4.720117 2.994883 4.787410 29 C 5.011292 5.971678 5.038103 4.856985 5.015501 30 H 5.752296 6.593699 5.481892 5.195223 4.983262 31 H 5.705375 6.675086 5.936567 5.478246 5.850833 32 H 4.720614 5.945928 4.904837 5.374211 5.496880 33 H 4.714682 5.026823 4.492427 3.054386 3.578787 34 H 2.362889 3.625319 2.768021 3.857992 4.343299 11 12 13 14 15 11 H 0.000000 12 H 1.770892 0.000000 13 H 1.771001 1.766162 0.000000 14 C 3.283742 3.341388 4.067908 0.000000 15 H 3.193710 3.759610 4.351976 1.096708 0.000000 16 H 4.324253 4.306653 4.939207 1.096679 1.766547 17 H 3.478529 3.150774 4.317552 1.095236 1.767341 18 C 3.342443 4.053650 3.329293 3.042752 3.135608 19 C 4.681712 5.286295 4.685896 3.532617 3.643969 20 C 5.678870 6.496904 5.678970 4.815311 4.742917 21 C 5.654048 6.725219 5.640293 5.557208 5.330678 22 C 4.615470 5.821674 4.585112 5.269685 5.003899 23 C 3.318507 4.432507 3.280617 4.128365 3.977302 24 H 2.650831 3.900448 2.583641 4.362828 4.191756 25 H 5.020517 6.351953 4.980387 6.157027 5.813894 26 H 6.649174 7.781011 6.635618 6.591181 6.309464 27 H 6.687655 7.428408 6.695037 5.453831 5.410191 28 H 5.156787 5.486669 5.173467 3.294010 3.607517 29 C 5.860764 4.216926 5.473352 4.970747 5.949661 30 H 5.719589 4.028815 5.460597 5.256349 6.122076 31 H 6.635505 5.084947 6.408303 5.271399 6.254118 32 H 6.436506 4.743532 5.761456 5.775558 6.784844 33 H 4.274960 3.023674 4.347825 2.780257 3.756287 34 H 5.416855 4.026969 4.391971 4.851369 5.869065 16 17 18 19 20 16 H 0.000000 17 H 1.768837 0.000000 18 C 3.329870 4.019696 0.000000 19 C 3.372252 4.596411 1.408751 0.000000 20 C 4.621037 5.901380 2.447917 1.395181 0.000000 21 C 5.591208 6.621954 2.831390 2.417321 1.396645 22 C 5.574572 6.249526 2.446472 2.782366 2.412704 23 C 4.588638 5.033645 1.406240 2.403007 2.784269 24 H 5.034258 5.105337 2.162813 3.396425 3.871570 25 H 6.553701 7.086126 3.426133 3.869687 3.400053 26 H 6.577684 7.664267 3.918473 3.403658 2.158409 27 H 5.062005 6.532787 3.428209 2.155123 1.087335 28 H 2.824478 4.302775 2.167455 1.089026 2.140927 29 C 5.216961 4.306789 6.664297 7.283303 8.659475 30 H 5.677239 4.463388 7.069205 7.837741 9.219018 31 H 5.345948 4.543358 7.253444 7.724192 9.102101 32 H 5.991785 5.229586 7.085195 7.689881 9.026269 33 H 3.109836 2.129900 4.884183 5.494002 6.888758 34 H 5.015924 4.762478 5.232476 5.768169 7.010556 21 22 23 24 25 21 C 0.000000 22 C 1.395029 0.000000 23 C 2.418561 1.397034 0.000000 24 H 3.394774 2.143234 1.087485 0.000000 25 H 2.155962 1.087339 2.155929 2.461152 0.000000 26 H 1.087084 2.157513 3.405226 4.290995 2.487040 27 H 2.157455 3.399817 3.871587 4.958905 4.301090 28 H 3.394330 3.871173 3.398140 4.310112 4.958512 29 C 9.426243 8.977358 7.655012 7.533692 9.771267 30 H 9.883461 9.307502 7.939273 7.682349 10.029120 31 H 9.979865 9.641212 8.348439 8.316122 10.492028 32 H 9.770226 9.322395 8.031694 7.902129 10.093552 33 H 7.668819 7.262520 5.952736 5.935433 8.105463 34 H 7.714895 7.339171 6.159248 6.166060 8.127637 26 27 28 29 30 26 H 0.000000 27 H 2.487853 0.000000 28 H 4.289678 2.458453 0.000000 29 C 10.496552 9.246199 6.841604 0.000000 30 H 10.966340 9.882843 7.493629 1.098753 0.000000 31 H 11.040738 9.595764 7.153407 1.098899 1.760607 32 H 10.821042 9.602234 7.267646 1.095570 1.774686 33 H 8.745935 7.501770 5.081090 2.204317 2.572089 34 H 8.724770 7.593347 5.446947 2.691599 3.472966 31 32 33 34 31 H 0.000000 32 H 1.774101 0.000000 33 H 2.576218 3.105593 0.000000 34 H 3.451940 2.372900 3.053102 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2851329 0.3042580 0.2965604 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8083557354 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000199 0.000042 0.000053 Rot= 1.000000 -0.000030 -0.000046 -0.000062 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937183142 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167220 0.000062481 -0.000188346 2 6 -0.000265014 -0.000043228 0.000303532 3 6 0.000198801 -0.000246978 -0.000152411 4 1 -0.000089956 0.000238266 0.000028942 5 6 0.000005682 0.000005075 -0.000003563 6 1 0.000006655 0.000005309 -0.000005768 7 1 0.000003912 0.000002524 -0.000003589 8 1 0.000005317 -0.000002104 -0.000005985 9 14 0.000000553 -0.000004187 0.000008478 10 6 0.000003372 -0.000008509 -0.000002235 11 1 -0.000004295 -0.000008623 0.000000329 12 1 -0.000001510 -0.000007321 0.000000138 13 1 0.000001442 -0.000006565 -0.000003594 14 6 -0.000000663 -0.000000540 0.000005228 15 1 -0.000009338 -0.000001707 0.000008135 16 1 -0.000005256 0.000002757 0.000004814 17 1 -0.000003588 0.000004234 0.000008270 18 6 -0.000004055 0.000000563 0.000003778 19 6 -0.000002971 0.000004771 0.000002565 20 6 -0.000002186 0.000003856 0.000004476 21 6 -0.000004282 0.000000941 0.000003542 22 6 -0.000000979 -0.000003126 0.000001183 23 6 -0.000002137 -0.000005103 0.000000669 24 1 -0.000000743 -0.000007186 -0.000000969 25 1 -0.000002446 -0.000005673 0.000001304 26 1 -0.000003715 0.000000934 0.000004422 27 1 -0.000004212 0.000007006 0.000005327 28 1 -0.000004368 0.000007220 0.000003714 29 6 0.000004805 0.000002074 -0.000006357 30 1 0.000002250 -0.000001666 -0.000002324 31 1 0.000002662 0.000003600 -0.000001217 32 1 0.000004865 0.000001818 -0.000006108 33 1 -0.000004733 -0.000006494 -0.000006340 34 1 0.000008911 0.000005580 -0.000010039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303532 RMS 0.000064398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193841 RMS 0.000023713 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.54D-07 DEPred=-1.25D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.26D-02 DXMaxT set to 5.78D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00030 0.00050 0.00120 0.00199 0.00253 Eigenvalues --- 0.00313 0.00971 0.01195 0.01978 0.02035 Eigenvalues --- 0.02077 0.02136 0.02173 0.02428 0.02515 Eigenvalues --- 0.02595 0.02650 0.02730 0.02855 0.02963 Eigenvalues --- 0.03200 0.03556 0.03903 0.04008 0.04565 Eigenvalues --- 0.04990 0.05027 0.05189 0.05261 0.05434 Eigenvalues --- 0.07015 0.07104 0.08106 0.08692 0.11616 Eigenvalues --- 0.11785 0.12125 0.12226 0.12441 0.13008 Eigenvalues --- 0.13232 0.13632 0.14048 0.14364 0.14491 Eigenvalues --- 0.14729 0.15051 0.15440 0.15706 0.15945 Eigenvalues --- 0.16017 0.16034 0.16150 0.16608 0.16773 Eigenvalues --- 0.17046 0.18366 0.18853 0.19435 0.19663 Eigenvalues --- 0.19967 0.21667 0.22064 0.22742 0.25099 Eigenvalues --- 0.28967 0.31855 0.32892 0.33464 0.33597 Eigenvalues --- 0.33746 0.33768 0.33893 0.33940 0.34005 Eigenvalues --- 0.34068 0.34113 0.34173 0.34384 0.34457 Eigenvalues --- 0.34671 0.35105 0.35137 0.35142 0.35170 Eigenvalues --- 0.35226 0.35540 0.35954 0.39956 0.41463 Eigenvalues --- 0.41894 0.45396 0.46180 0.48235 0.60250 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.47962662D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18318 -0.10089 -0.12574 0.04344 Iteration 1 RMS(Cart)= 0.00199896 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52736 0.00000 0.00000 -0.00001 -0.00001 2.52735 R2 2.84106 0.00000 0.00000 0.00001 0.00001 2.84107 R3 2.05785 -0.00001 -0.00002 0.00000 -0.00002 2.05784 R4 2.86992 0.00000 -0.00001 -0.00002 -0.00002 2.86989 R5 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R6 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 R7 2.92406 0.00000 0.00002 0.00000 0.00002 2.92408 R8 3.64050 0.00001 -0.00001 0.00002 0.00001 3.64051 R9 2.07514 0.00000 0.00000 0.00000 0.00000 2.07513 R10 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R11 2.07306 0.00000 0.00000 0.00001 0.00000 2.07306 R12 3.57599 0.00000 0.00000 -0.00001 -0.00001 3.57598 R13 3.59030 0.00000 -0.00001 0.00001 -0.00001 3.59029 R14 3.58700 0.00000 0.00001 0.00000 0.00001 3.58702 R15 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R16 2.07042 0.00000 0.00000 0.00000 0.00000 2.07043 R17 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R18 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 R19 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R20 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 R21 2.66215 0.00000 0.00000 0.00000 0.00000 2.66215 R22 2.65741 0.00000 0.00000 0.00000 0.00000 2.65741 R23 2.63651 0.00000 0.00001 0.00000 0.00000 2.63651 R24 2.05796 0.00000 0.00000 0.00000 -0.00001 2.05796 R25 2.63928 0.00000 -0.00001 0.00000 0.00000 2.63927 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63622 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R32 2.07634 0.00000 0.00000 0.00000 0.00000 2.07635 R33 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 R34 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A1 2.17202 0.00000 -0.00002 0.00001 -0.00001 2.17201 A2 2.09408 0.00001 0.00001 0.00002 0.00003 2.09411 A3 2.01694 -0.00001 0.00001 -0.00004 -0.00003 2.01692 A4 2.25553 0.00002 0.00005 -0.00001 0.00005 2.25558 A5 2.03597 -0.00001 -0.00003 0.00000 -0.00003 2.03593 A6 1.99154 -0.00001 -0.00002 0.00001 -0.00002 1.99153 A7 1.87957 0.00000 0.00003 0.00002 0.00005 1.87962 A8 1.91055 0.00001 -0.00002 -0.00001 -0.00003 1.91052 A9 2.03616 0.00000 0.00015 0.00007 0.00022 2.03638 A10 1.85956 0.00007 0.00002 -0.00003 0.00000 1.85956 A11 1.84115 -0.00007 -0.00003 -0.00008 -0.00011 1.84104 A12 1.92710 -0.00001 -0.00016 0.00002 -0.00014 1.92696 A13 1.93305 0.00000 0.00000 -0.00001 0.00000 1.93304 A14 1.95271 0.00000 0.00000 0.00001 0.00001 1.95272 A15 1.94369 0.00000 0.00000 0.00000 0.00000 1.94369 A16 1.88036 0.00000 -0.00002 0.00001 0.00000 1.88036 A17 1.86908 0.00000 -0.00001 0.00000 -0.00001 1.86907 A18 1.88148 0.00000 0.00002 -0.00001 0.00001 1.88149 A19 1.92706 0.00000 0.00001 0.00005 0.00005 1.92711 A20 1.96373 0.00001 0.00017 -0.00005 0.00012 1.96386 A21 1.87528 0.00000 -0.00008 -0.00002 -0.00010 1.87518 A22 1.91708 0.00000 -0.00007 0.00003 -0.00005 1.91703 A23 1.92052 0.00000 -0.00002 0.00002 0.00000 1.92052 A24 1.85837 -0.00001 -0.00001 -0.00003 -0.00004 1.85833 A25 1.94576 0.00000 -0.00004 -0.00002 -0.00006 1.94570 A26 1.92241 0.00000 0.00004 -0.00001 0.00004 1.92244 A27 1.95682 0.00000 0.00002 0.00003 0.00005 1.95687 A28 1.88111 0.00000 -0.00002 0.00002 0.00000 1.88111 A29 1.88054 0.00000 -0.00001 0.00000 -0.00001 1.88053 A30 1.87403 0.00000 0.00000 -0.00002 -0.00002 1.87401 A31 1.91217 0.00000 -0.00004 0.00000 -0.00004 1.91213 A32 1.94855 0.00000 0.00009 0.00002 0.00011 1.94866 A33 1.97258 0.00001 -0.00003 -0.00001 -0.00004 1.97254 A34 1.87269 0.00000 0.00001 0.00002 0.00002 1.87271 A35 1.87570 0.00000 -0.00003 -0.00001 -0.00005 1.87566 A36 1.87805 0.00000 0.00001 -0.00002 -0.00001 1.87803 A37 2.10300 -0.00001 -0.00001 -0.00006 -0.00007 2.10292 A38 2.13421 0.00001 0.00001 0.00006 0.00007 2.13428 A39 2.04589 0.00000 0.00000 0.00000 0.00001 2.04590 A40 2.12275 0.00000 0.00000 0.00000 0.00000 2.12275 A41 2.09181 0.00000 0.00000 0.00000 -0.00001 2.09181 A42 2.06862 0.00000 0.00000 0.00001 0.00001 2.06863 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08731 0.00000 0.00000 0.00000 0.00001 2.08732 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09840 0.00000 0.00000 -0.00001 -0.00001 2.09839 A49 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A50 2.09550 0.00000 0.00000 0.00000 0.00000 2.09549 A51 2.09249 0.00000 0.00001 0.00000 0.00001 2.09249 A52 2.12149 0.00000 0.00000 0.00000 0.00000 2.12148 A53 2.09001 0.00000 0.00000 -0.00001 -0.00001 2.09000 A54 2.07169 0.00000 0.00000 0.00001 0.00001 2.07171 A55 1.94501 0.00000 0.00000 -0.00001 -0.00001 1.94500 A56 1.94417 0.00000 0.00000 0.00000 0.00000 1.94417 A57 1.94543 0.00000 0.00001 0.00001 0.00001 1.94545 A58 1.85837 0.00000 -0.00001 0.00000 0.00000 1.85836 A59 1.88409 0.00000 0.00000 0.00000 -0.00001 1.88408 A60 1.88300 0.00000 0.00000 0.00001 0.00001 1.88301 D1 3.10971 -0.00005 -0.00009 0.00006 -0.00003 3.10968 D2 -0.01224 0.00005 0.00016 -0.00006 0.00010 -0.01214 D3 -0.01256 -0.00005 -0.00001 0.00002 0.00001 -0.01255 D4 -3.13450 0.00005 0.00023 -0.00009 0.00014 -3.13436 D5 2.13090 0.00000 -0.00008 0.00009 0.00001 2.13092 D6 -2.07957 0.00000 -0.00009 0.00009 0.00000 -2.07957 D7 0.02468 0.00000 -0.00008 0.00010 0.00002 0.02470 D8 -1.02925 0.00000 -0.00015 0.00012 -0.00003 -1.02927 D9 1.04347 0.00000 -0.00016 0.00012 -0.00004 1.04343 D10 -3.13547 0.00000 -0.00015 0.00013 -0.00002 -3.13549 D11 -1.48353 0.00019 0.00000 0.00000 0.00000 -1.48353 D12 2.78462 0.00010 -0.00003 0.00002 -0.00001 2.78461 D13 0.58093 0.00011 0.00008 -0.00004 0.00004 0.58097 D14 1.63883 0.00009 -0.00024 0.00011 -0.00013 1.63870 D15 -0.37621 0.00000 -0.00027 0.00014 -0.00014 -0.37635 D16 -2.57989 0.00000 -0.00016 0.00007 -0.00009 -2.57999 D17 0.94036 0.00001 0.00012 0.00002 0.00014 0.94050 D18 3.03856 0.00001 0.00010 0.00004 0.00014 3.03870 D19 -1.13763 0.00001 0.00012 0.00003 0.00016 -1.13747 D20 -1.08742 -0.00003 0.00008 0.00002 0.00010 -1.08732 D21 1.01078 -0.00003 0.00007 0.00003 0.00010 1.01088 D22 3.11778 -0.00003 0.00009 0.00003 0.00012 3.11790 D23 -3.07830 0.00002 0.00018 0.00012 0.00030 -3.07801 D24 -0.98010 0.00002 0.00016 0.00013 0.00030 -0.97981 D25 1.12689 0.00002 0.00019 0.00013 0.00032 1.12721 D26 0.97437 0.00002 0.00076 0.00000 0.00076 0.97513 D27 -1.17433 0.00002 0.00072 -0.00003 0.00069 -1.17364 D28 3.06896 0.00002 0.00068 0.00005 0.00073 3.06969 D29 3.05959 -0.00003 0.00086 0.00001 0.00087 3.06046 D30 0.91089 -0.00004 0.00083 -0.00003 0.00080 0.91169 D31 -1.12901 -0.00003 0.00079 0.00005 0.00084 -1.12817 D32 -1.22106 0.00001 0.00080 -0.00006 0.00074 -1.22032 D33 2.91343 0.00001 0.00077 -0.00009 0.00068 2.91410 D34 0.87353 0.00001 0.00073 -0.00001 0.00072 0.87424 D35 -3.13684 0.00000 -0.00020 0.00003 -0.00017 -3.13701 D36 -1.04944 0.00000 -0.00022 0.00003 -0.00019 -1.04962 D37 1.03623 0.00000 -0.00017 0.00002 -0.00015 1.03608 D38 -0.96122 0.00000 -0.00002 0.00001 -0.00001 -0.96123 D39 1.12618 0.00000 -0.00004 0.00002 -0.00002 1.12615 D40 -3.07134 0.00000 0.00001 0.00001 0.00001 -3.07133 D41 1.07919 0.00000 -0.00009 0.00000 -0.00008 1.07911 D42 -3.11659 0.00000 -0.00011 0.00001 -0.00010 -3.11669 D43 -1.03092 0.00000 -0.00006 0.00000 -0.00006 -1.03099 D44 -2.92216 0.00000 0.00031 0.00034 0.00064 -2.92152 D45 -0.85020 0.00000 0.00034 0.00037 0.00072 -0.84948 D46 1.26996 0.00000 0.00039 0.00036 0.00075 1.27071 D47 1.20675 0.00000 0.00023 0.00029 0.00052 1.20727 D48 -3.00447 0.00000 0.00027 0.00033 0.00059 -3.00388 D49 -0.88432 0.00000 0.00032 0.00031 0.00063 -0.88369 D50 -0.87221 0.00000 0.00030 0.00026 0.00057 -0.87165 D51 1.19975 0.00000 0.00034 0.00030 0.00064 1.20039 D52 -2.96328 0.00000 0.00039 0.00029 0.00068 -2.96260 D53 1.06998 0.00000 0.00071 0.00197 0.00268 1.07267 D54 -2.08613 0.00000 0.00073 0.00213 0.00286 -2.08327 D55 -3.11446 0.00000 0.00065 0.00204 0.00269 -3.11177 D56 0.01261 0.00000 0.00068 0.00219 0.00287 0.01548 D57 -1.03774 0.00000 0.00055 0.00206 0.00261 -1.03513 D58 2.08932 0.00000 0.00057 0.00222 0.00279 2.09211 D59 3.12893 0.00000 0.00003 0.00019 0.00022 3.12915 D60 -0.01218 0.00000 0.00006 0.00025 0.00031 -0.01187 D61 0.00115 0.00000 0.00001 0.00004 0.00005 0.00120 D62 -3.13996 0.00000 0.00003 0.00010 0.00013 -3.13983 D63 -3.12629 0.00000 -0.00004 -0.00018 -0.00022 -3.12651 D64 0.01401 0.00000 -0.00005 -0.00020 -0.00025 0.01376 D65 0.00123 0.00000 -0.00001 -0.00003 -0.00004 0.00119 D66 3.14153 0.00000 -0.00002 -0.00006 -0.00008 3.14145 D67 -0.00254 0.00000 0.00000 -0.00003 -0.00003 -0.00257 D68 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D69 3.13858 0.00000 -0.00002 -0.00009 -0.00011 3.13846 D70 -0.00138 0.00000 -0.00002 -0.00006 -0.00008 -0.00146 D71 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D72 -3.13997 0.00000 0.00000 0.00001 0.00002 -3.13996 D73 3.14149 0.00000 0.00000 -0.00003 -0.00003 3.14146 D74 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D75 0.00079 0.00000 0.00000 0.00001 0.00001 0.00080 D76 -3.14155 0.00000 0.00001 0.00003 0.00004 -3.14150 D77 -3.14089 0.00000 0.00000 0.00000 -0.00001 -3.14090 D78 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D79 -0.00221 0.00000 0.00001 0.00001 0.00001 -0.00220 D80 3.14067 0.00000 0.00002 0.00003 0.00005 3.14071 D81 3.14013 0.00000 -0.00001 -0.00002 -0.00002 3.14011 D82 -0.00018 0.00000 0.00001 0.00001 0.00001 -0.00017 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009456 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-1.755869D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461356 0.652231 0.405511 2 6 0 0.471540 -0.158899 0.915865 3 6 0 1.563930 0.148642 1.925071 4 1 0 2.426332 0.559273 1.371406 5 6 0 2.046778 -1.167750 2.579499 6 1 0 2.345992 -1.895984 1.813994 7 1 0 2.905018 -1.004832 3.238056 8 1 0 1.251354 -1.633623 3.174231 9 14 0 1.149521 1.457896 3.276156 10 6 0 -0.409633 0.957125 4.224404 11 1 0 -0.664350 1.693545 4.995690 12 1 0 -1.260866 0.882839 3.538639 13 1 0 -0.299119 -0.016600 4.715642 14 6 0 0.933909 3.202981 2.556565 15 1 0 0.925036 3.937409 3.371002 16 1 0 1.760145 3.469209 1.886372 17 1 0 0.000793 3.322698 1.995756 18 6 0 2.631264 1.542863 4.459481 19 6 0 3.900729 1.931711 3.988489 20 6 0 5.002585 2.016401 4.840117 21 6 0 4.860693 1.714710 6.196385 22 6 0 3.614294 1.328072 6.689443 23 6 0 2.517182 1.243336 5.828707 24 1 0 1.555989 0.938911 6.236207 25 1 0 3.495191 1.091542 7.744040 26 1 0 5.716540 1.781007 6.863381 27 1 0 5.970509 2.318687 4.447634 28 1 0 4.037174 2.175058 2.935808 29 6 0 -1.474943 0.239960 -0.625498 30 1 0 -2.500983 0.399352 -0.266194 31 1 0 -1.372203 0.829903 -1.546904 32 1 0 -1.370325 -0.818064 -0.889905 33 1 0 -0.509659 1.693085 0.721937 34 1 0 0.474813 -1.192069 0.554427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337418 0.000000 3 C 2.581560 1.518682 0.000000 4 H 3.046365 2.131783 1.104038 0.000000 5 C 3.785405 2.503365 1.547354 2.141531 0.000000 6 H 4.044555 2.708814 2.191906 2.496122 1.098113 7 H 4.701239 3.468428 2.202941 2.481924 1.093990 8 H 3.977979 2.807693 2.198766 3.072384 1.097016 9 Si 3.388898 2.940180 1.926477 2.462893 2.860843 10 C 3.831394 3.601167 3.136164 4.042348 3.640709 11 H 4.711187 4.622419 4.096420 4.896357 4.623332 12 H 3.241741 3.311403 3.334984 4.289175 4.008164 13 H 4.364731 3.879750 3.359396 4.352427 3.375127 14 C 3.616645 3.769339 3.181933 3.259006 4.510243 15 H 4.637738 4.797196 4.105321 4.202865 5.286533 16 H 3.881157 3.970585 3.326584 3.029310 4.697230 17 H 3.142269 3.675498 3.538789 3.729553 4.968998 18 C 5.176118 4.485267 3.083227 3.247407 3.350132 19 C 5.788142 5.056778 3.591331 3.302507 3.876731 20 C 7.168078 6.376681 4.879587 4.559853 4.897551 21 C 7.936454 7.117512 5.618304 5.526443 5.413738 22 C 7.520338 6.739598 5.319237 5.503073 5.057457 23 C 6.215476 5.503356 4.164783 4.510401 4.073324 24 H 6.176478 5.539608 4.382976 4.956602 4.248578 25 H 8.348728 7.571660 6.203162 6.483535 5.820204 26 H 9.008031 8.163713 6.655501 6.517660 6.365058 27 H 7.777192 6.989312 5.521807 5.011976 5.571430 28 H 5.381281 4.716065 3.353340 2.766393 3.906789 29 C 1.503431 2.514693 3.968437 4.394261 4.965498 30 H 2.162224 3.247276 4.624718 5.194780 5.588910 31 H 2.161743 3.231462 4.597783 4.797775 5.719026 32 H 2.160115 2.662287 4.179529 4.628735 4.882176 33 H 1.088961 2.104805 2.851773 3.213625 4.262662 34 H 2.073652 1.094573 2.205073 2.746466 2.563705 6 7 8 9 10 6 H 0.000000 7 H 1.770484 0.000000 8 H 1.765591 1.770327 0.000000 9 Si 3.849412 3.024608 3.094875 0.000000 10 C 4.641527 3.976062 3.251725 1.892328 0.000000 11 H 5.663044 4.807380 4.249433 2.510469 1.096393 12 H 4.868848 4.583475 3.574441 2.491898 1.095623 13 H 4.352959 3.664199 2.719315 2.518892 1.096207 14 C 5.342737 4.696317 4.886207 1.899900 3.103330 15 H 6.202569 5.325763 5.584049 2.491460 3.375164 16 H 5.397569 4.811946 5.287375 2.519869 4.060159 17 H 5.724302 5.357737 5.245744 2.537023 3.275859 18 C 4.348063 2.838586 3.694061 1.898167 3.105705 19 C 4.668713 3.190278 4.515951 2.881156 4.425459 20 C 5.614416 4.011762 5.492685 4.195712 5.549168 21 C 6.210168 4.469037 5.776857 4.729322 5.677938 22 C 5.981064 4.225823 5.168349 4.212183 4.733498 23 C 5.099270 3.451977 4.114055 2.903798 3.349918 24 H 5.311940 3.819284 4.010790 3.032567 2.812713 25 H 6.738799 5.004695 5.774468 5.059482 5.258664 26 H 7.097688 5.367358 6.723646 5.816377 6.721084 27 H 6.151149 4.680394 6.285915 5.035399 6.527625 28 H 4.548840 3.388928 4.724795 2.994778 4.787267 29 C 5.011279 5.971651 5.037951 4.857375 5.017047 30 H 5.752297 6.593660 5.481747 5.195666 4.985010 31 H 5.705354 6.675082 5.936424 5.478630 5.852412 32 H 4.720592 5.945881 4.904645 5.374541 5.498216 33 H 4.714737 5.026891 4.492427 3.054870 3.580352 34 H 2.362904 3.625303 2.767916 3.858155 4.343963 11 12 13 14 15 11 H 0.000000 12 H 1.770896 0.000000 13 H 1.770993 1.766150 0.000000 14 C 3.283620 3.341342 4.067883 0.000000 15 H 3.193851 3.759876 4.352103 1.096709 0.000000 16 H 4.324235 4.306483 4.939250 1.096677 1.766563 17 H 3.477953 3.150426 4.317249 1.095237 1.767313 18 C 3.342349 4.053672 3.329368 3.042712 3.135260 19 C 4.680931 5.286261 4.686511 3.531084 3.641272 20 C 5.678256 6.496894 5.679494 4.814219 4.740778 21 C 5.654044 6.725259 5.640363 5.557237 5.330345 22 C 4.616185 5.821768 4.584630 5.270714 5.005277 23 C 3.319451 4.432608 3.279925 4.129634 3.979105 24 H 2.652972 3.900602 2.581966 4.364947 4.195056 25 H 5.021714 6.352089 4.979554 6.158590 5.816195 26 H 6.649186 7.781055 6.635686 6.591224 6.309144 27 H 6.686742 7.428372 6.695792 5.452106 5.407051 28 H 5.155511 5.486571 5.174419 3.291004 3.602870 29 C 5.862399 4.218905 5.475049 4.970672 5.950045 30 H 5.721501 4.030931 5.462592 5.256119 6.122471 31 H 6.637203 5.087037 6.409957 5.271443 6.254574 32 H 6.437919 4.745214 5.762983 5.775505 6.785170 33 H 4.276552 3.025660 4.349371 2.780204 3.756712 34 H 5.417497 4.027822 4.392767 4.851370 5.869186 16 17 18 19 20 16 H 0.000000 17 H 1.768826 0.000000 18 C 3.330247 4.019593 0.000000 19 C 3.371186 4.595141 1.408750 0.000000 20 C 4.620463 5.900400 2.447914 1.395181 0.000000 21 C 5.591769 6.621898 2.831382 2.417319 1.396644 22 C 5.576004 6.250329 2.446469 2.782369 2.412707 23 C 4.590165 5.034627 1.406240 2.403011 2.784271 24 H 5.036382 5.107103 2.162806 3.396423 3.871572 25 H 6.555605 7.087428 3.426133 3.869691 3.400054 26 H 6.578275 7.664225 3.918466 3.403658 2.158411 27 H 5.060724 6.531252 3.428206 2.155123 1.087335 28 H 2.821525 4.300365 2.167448 1.089023 2.140931 29 C 5.215681 4.307208 6.664496 7.283457 8.659507 30 H 5.675806 4.463324 7.069624 7.837880 9.219154 31 H 5.344616 4.544182 7.253463 7.723883 9.101634 32 H 5.990681 5.230002 7.085381 7.690514 9.026701 33 H 3.108462 2.130450 4.884384 5.493526 6.888308 34 H 5.015343 4.762903 5.232550 5.769548 7.011572 21 22 23 24 25 21 C 0.000000 22 C 1.395029 0.000000 23 C 2.418559 1.397033 0.000000 24 H 3.394778 2.143242 1.087485 0.000000 25 H 2.155961 1.087339 2.155932 2.461170 0.000000 26 H 1.087084 2.157509 3.405221 4.290997 2.487030 27 H 2.157454 3.399820 3.871590 4.958907 4.301090 28 H 3.394329 3.871174 3.398138 4.310101 4.958512 29 C 9.426201 8.977342 7.655102 7.533796 9.771212 30 H 9.883794 9.308062 7.939906 7.683188 10.029809 31 H 9.979500 9.641096 8.348526 8.316430 10.491978 32 H 9.770161 9.321955 8.031303 7.901377 10.092811 33 H 7.668816 7.263013 5.953414 5.936570 8.106208 34 H 7.714726 7.337974 6.157962 6.163818 8.125767 26 27 28 29 30 26 H 0.000000 27 H 2.487857 0.000000 28 H 4.289682 2.458461 0.000000 29 C 10.496455 9.246216 6.841852 0.000000 30 H 10.966654 9.882823 7.493560 1.098756 0.000000 31 H 11.040279 9.595123 7.153007 1.098898 1.760607 32 H 10.820918 9.602935 7.268831 1.095569 1.774685 33 H 8.745892 7.500985 5.080080 2.204297 2.572065 34 H 8.724551 7.595073 5.449673 2.691557 3.472953 31 32 33 34 31 H 0.000000 32 H 1.774105 0.000000 33 H 2.576180 3.105584 0.000000 34 H 3.451874 2.372869 3.053090 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2849110 0.3042161 0.2965988 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7987999284 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000082 0.000026 0.000005 Rot= 1.000000 -0.000016 -0.000018 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937183164 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164604 0.000062649 -0.000192583 2 6 -0.000262539 -0.000042802 0.000300328 3 6 0.000199516 -0.000246234 -0.000144345 4 1 -0.000090147 0.000237793 0.000027512 5 6 0.000007829 0.000004059 -0.000005899 6 1 0.000007635 0.000005071 -0.000005954 7 1 0.000004138 0.000002556 -0.000004252 8 1 0.000005632 -0.000000823 -0.000006419 9 14 -0.000000065 -0.000002809 0.000006109 10 6 0.000000653 -0.000008878 -0.000002018 11 1 -0.000003365 -0.000009519 0.000000481 12 1 -0.000001302 -0.000007737 -0.000001528 13 1 0.000001169 -0.000007595 -0.000003277 14 6 -0.000004077 0.000001172 0.000004753 15 1 -0.000007359 -0.000002127 0.000007055 16 1 -0.000005109 0.000003359 0.000005477 17 1 -0.000004598 -0.000000557 0.000004888 18 6 -0.000003903 -0.000000645 0.000002117 19 6 -0.000002516 0.000004397 0.000004102 20 6 -0.000002766 0.000004492 0.000004479 21 6 -0.000002812 0.000000560 0.000003358 22 6 -0.000002332 -0.000003188 0.000001370 23 6 -0.000002044 -0.000004690 0.000000337 24 1 -0.000001475 -0.000007590 -0.000000390 25 1 -0.000002690 -0.000006067 0.000001192 26 1 -0.000003574 0.000001207 0.000003817 27 1 -0.000003842 0.000007352 0.000005609 28 1 -0.000003024 0.000006553 0.000003069 29 6 0.000003521 0.000003154 -0.000003733 30 1 0.000003254 -0.000002032 -0.000003106 31 1 0.000002863 0.000003495 -0.000001822 32 1 0.000005818 0.000001841 -0.000006238 33 1 -0.000003268 0.000000205 0.000000750 34 1 0.000006174 0.000003380 -0.000005239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300328 RMS 0.000063974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194742 RMS 0.000023495 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 56 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.14D-08 DEPred=-1.76D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.44D-03 DXMaxT set to 5.78D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00022 0.00056 0.00118 0.00205 0.00253 Eigenvalues --- 0.00316 0.00964 0.01194 0.01987 0.02036 Eigenvalues --- 0.02077 0.02136 0.02174 0.02429 0.02515 Eigenvalues --- 0.02604 0.02652 0.02730 0.02859 0.02964 Eigenvalues --- 0.03269 0.03562 0.03885 0.03988 0.04526 Eigenvalues --- 0.04988 0.05038 0.05195 0.05260 0.05431 Eigenvalues --- 0.07012 0.07105 0.08087 0.08631 0.11618 Eigenvalues --- 0.11739 0.12094 0.12227 0.12443 0.12976 Eigenvalues --- 0.13230 0.13575 0.14052 0.14367 0.14470 Eigenvalues --- 0.14718 0.15054 0.15405 0.15703 0.15941 Eigenvalues --- 0.16011 0.16034 0.16153 0.16594 0.16735 Eigenvalues --- 0.17037 0.18363 0.18851 0.19441 0.19664 Eigenvalues --- 0.19969 0.21669 0.22065 0.22735 0.24509 Eigenvalues --- 0.28354 0.31839 0.32849 0.33435 0.33596 Eigenvalues --- 0.33731 0.33768 0.33893 0.33939 0.34008 Eigenvalues --- 0.34055 0.34096 0.34168 0.34383 0.34454 Eigenvalues --- 0.34673 0.35105 0.35135 0.35139 0.35153 Eigenvalues --- 0.35228 0.35540 0.35886 0.39205 0.41463 Eigenvalues --- 0.41896 0.45401 0.46193 0.48242 0.60243 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.39450656D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.60495 -0.59718 -0.13835 0.16037 -0.02978 Iteration 1 RMS(Cart)= 0.00137676 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52735 0.00000 -0.00001 0.00000 0.00000 2.52735 R2 2.84107 0.00000 0.00001 0.00000 0.00000 2.84108 R3 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R4 2.86989 0.00000 -0.00001 0.00000 -0.00001 2.86988 R5 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R6 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 R7 2.92408 0.00000 -0.00001 0.00000 -0.00001 2.92407 R8 3.64051 0.00000 0.00002 0.00000 0.00002 3.64053 R9 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 R10 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R11 2.07306 0.00000 0.00000 0.00000 0.00001 2.07306 R12 3.57598 0.00000 -0.00001 0.00001 0.00000 3.57598 R13 3.59029 0.00000 0.00000 0.00000 0.00000 3.59029 R14 3.58702 0.00000 0.00000 -0.00001 -0.00001 3.58701 R15 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 R16 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R17 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R18 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 R19 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R20 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 R21 2.66215 0.00000 0.00000 0.00000 0.00000 2.66216 R22 2.65741 0.00000 0.00000 0.00000 0.00000 2.65741 R23 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R24 2.05796 0.00000 0.00000 0.00000 0.00000 2.05796 R25 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63622 0.00000 0.00000 0.00000 0.00000 2.63623 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R32 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 R33 2.07662 0.00000 0.00000 0.00000 0.00000 2.07661 R34 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A1 2.17201 0.00000 0.00000 0.00000 0.00000 2.17201 A2 2.09411 0.00000 0.00003 -0.00001 0.00002 2.09413 A3 2.01692 0.00000 -0.00003 0.00001 -0.00002 2.01690 A4 2.25558 0.00000 0.00001 0.00000 0.00001 2.25559 A5 2.03593 0.00000 -0.00001 0.00000 -0.00001 2.03593 A6 1.99153 0.00000 -0.00001 0.00000 0.00000 1.99153 A7 1.87962 0.00000 0.00002 -0.00001 0.00001 1.87963 A8 1.91052 0.00002 -0.00001 0.00000 0.00000 1.91052 A9 2.03638 -0.00002 0.00004 0.00000 0.00004 2.03642 A10 1.85956 0.00007 0.00001 -0.00001 0.00000 1.85956 A11 1.84104 -0.00006 -0.00008 0.00002 -0.00006 1.84098 A12 1.92696 0.00000 0.00002 -0.00001 0.00001 1.92697 A13 1.93304 0.00000 0.00000 0.00001 0.00001 1.93305 A14 1.95272 0.00000 0.00001 0.00000 0.00001 1.95273 A15 1.94369 0.00000 -0.00001 0.00000 -0.00001 1.94368 A16 1.88036 0.00000 0.00001 0.00000 0.00000 1.88036 A17 1.86907 0.00000 0.00000 0.00000 -0.00001 1.86906 A18 1.88149 0.00000 -0.00001 0.00000 0.00000 1.88149 A19 1.92711 0.00000 0.00005 -0.00003 0.00002 1.92713 A20 1.96386 0.00000 -0.00006 0.00000 -0.00006 1.96379 A21 1.87518 0.00000 0.00002 0.00000 0.00002 1.87520 A22 1.91703 0.00000 0.00004 0.00000 0.00004 1.91707 A23 1.92052 0.00000 -0.00001 0.00002 0.00001 1.92053 A24 1.85833 0.00000 -0.00004 0.00001 -0.00003 1.85830 A25 1.94570 0.00000 -0.00003 0.00000 -0.00003 1.94567 A26 1.92244 0.00000 0.00003 -0.00001 0.00002 1.92246 A27 1.95687 0.00000 0.00001 0.00001 0.00002 1.95689 A28 1.88111 0.00000 0.00002 0.00000 0.00002 1.88112 A29 1.88053 0.00000 0.00000 -0.00001 0.00000 1.88052 A30 1.87401 0.00000 -0.00003 0.00000 -0.00003 1.87398 A31 1.91213 0.00000 0.00002 0.00001 0.00002 1.91216 A32 1.94866 0.00000 0.00001 0.00001 0.00001 1.94867 A33 1.97254 0.00000 0.00000 -0.00001 -0.00001 1.97253 A34 1.87271 0.00000 0.00000 0.00000 0.00001 1.87272 A35 1.87566 0.00000 -0.00001 0.00000 0.00000 1.87566 A36 1.87803 0.00000 -0.00003 -0.00001 -0.00004 1.87800 A37 2.10292 0.00000 -0.00004 0.00000 -0.00004 2.10288 A38 2.13428 0.00000 0.00005 0.00000 0.00004 2.13432 A39 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A40 2.12275 0.00000 0.00000 0.00000 0.00000 2.12275 A41 2.09181 0.00000 0.00000 -0.00001 0.00000 2.09181 A42 2.06863 0.00000 0.00000 0.00001 0.00000 2.06863 A43 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A44 2.09390 0.00000 -0.00001 0.00001 0.00000 2.09390 A45 2.09557 0.00000 0.00001 -0.00001 0.00000 2.09557 A46 2.08732 0.00000 0.00000 0.00000 0.00000 2.08732 A47 2.09748 0.00000 0.00000 -0.00001 0.00000 2.09748 A48 2.09839 0.00000 -0.00001 0.00000 0.00000 2.09839 A49 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A50 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A51 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A52 2.12148 0.00000 0.00000 0.00000 0.00000 2.12148 A53 2.09000 0.00000 -0.00001 0.00000 -0.00001 2.08999 A54 2.07171 0.00000 0.00001 0.00000 0.00001 2.07172 A55 1.94500 0.00000 -0.00001 0.00000 0.00000 1.94500 A56 1.94417 0.00000 0.00000 0.00000 0.00000 1.94417 A57 1.94545 0.00000 0.00001 0.00000 0.00001 1.94546 A58 1.85836 0.00000 0.00000 0.00000 0.00000 1.85837 A59 1.88408 0.00000 -0.00001 0.00000 0.00000 1.88408 A60 1.88301 0.00000 0.00000 -0.00001 0.00000 1.88300 D1 3.10968 -0.00005 -0.00002 0.00000 -0.00002 3.10966 D2 -0.01214 0.00005 0.00001 0.00000 0.00001 -0.01213 D3 -0.01255 -0.00005 -0.00007 0.00001 -0.00006 -0.01261 D4 -3.13436 0.00005 -0.00004 0.00000 -0.00004 -3.13440 D5 2.13092 0.00000 0.00005 -0.00003 0.00002 2.13094 D6 -2.07957 0.00000 0.00005 -0.00003 0.00002 -2.07955 D7 0.02470 0.00000 0.00006 -0.00004 0.00002 0.02473 D8 -1.02927 0.00000 0.00011 -0.00004 0.00006 -1.02921 D9 1.04343 0.00000 0.00010 -0.00003 0.00007 1.04349 D10 -3.13549 0.00000 0.00011 -0.00004 0.00007 -3.13542 D11 -1.48353 0.00019 0.00000 0.00000 0.00000 -1.48353 D12 2.78461 0.00010 -0.00001 0.00001 0.00000 2.78461 D13 0.58097 0.00010 -0.00006 0.00002 -0.00004 0.58093 D14 1.63870 0.00010 -0.00003 0.00001 -0.00002 1.63867 D15 -0.37635 0.00000 -0.00005 0.00002 -0.00003 -0.37638 D16 -2.57999 0.00000 -0.00009 0.00002 -0.00007 -2.58006 D17 0.94050 0.00002 0.00004 0.00002 0.00006 0.94055 D18 3.03870 0.00002 0.00005 0.00002 0.00007 3.03877 D19 -1.13747 0.00002 0.00005 0.00002 0.00007 -1.13740 D20 -1.08732 -0.00003 0.00002 0.00003 0.00004 -1.08727 D21 1.01088 -0.00003 0.00003 0.00003 0.00006 1.01094 D22 3.11790 -0.00003 0.00003 0.00003 0.00005 3.11795 D23 -3.07801 0.00001 0.00010 0.00002 0.00011 -3.07790 D24 -0.97981 0.00001 0.00011 0.00002 0.00013 -0.97968 D25 1.12721 0.00001 0.00011 0.00002 0.00012 1.12733 D26 0.97513 0.00002 -0.00017 -0.00005 -0.00021 0.97491 D27 -1.17364 0.00002 -0.00021 -0.00002 -0.00023 -1.17387 D28 3.06969 0.00002 -0.00014 -0.00003 -0.00018 3.06951 D29 3.06046 -0.00003 -0.00018 -0.00004 -0.00022 3.06024 D30 0.91169 -0.00004 -0.00022 -0.00002 -0.00024 0.91146 D31 -1.12817 -0.00003 -0.00015 -0.00003 -0.00018 -1.12835 D32 -1.22032 0.00001 -0.00020 -0.00005 -0.00025 -1.22056 D33 2.91410 0.00001 -0.00025 -0.00002 -0.00027 2.91384 D34 0.87424 0.00001 -0.00018 -0.00003 -0.00021 0.87403 D35 -3.13701 0.00000 -0.00008 -0.00014 -0.00022 -3.13723 D36 -1.04962 0.00000 -0.00006 -0.00014 -0.00020 -1.04983 D37 1.03608 0.00000 -0.00007 -0.00014 -0.00021 1.03587 D38 -0.96123 0.00000 -0.00010 -0.00016 -0.00026 -0.96149 D39 1.12615 0.00000 -0.00008 -0.00016 -0.00024 1.12591 D40 -3.07133 0.00000 -0.00009 -0.00016 -0.00025 -3.07158 D41 1.07911 0.00000 -0.00012 -0.00014 -0.00026 1.07885 D42 -3.11669 0.00000 -0.00010 -0.00014 -0.00025 -3.11694 D43 -1.03099 0.00000 -0.00011 -0.00014 -0.00025 -1.03124 D44 -2.92152 0.00000 -0.00018 -0.00004 -0.00022 -2.92174 D45 -0.84948 0.00000 -0.00016 -0.00003 -0.00019 -0.84967 D46 1.27071 0.00000 -0.00019 -0.00004 -0.00023 1.27048 D47 1.20727 0.00000 -0.00023 0.00000 -0.00023 1.20704 D48 -3.00388 0.00000 -0.00021 0.00001 -0.00020 -3.00407 D49 -0.88369 0.00000 -0.00023 0.00000 -0.00024 -0.88392 D50 -0.87165 0.00000 -0.00022 -0.00003 -0.00025 -0.87189 D51 1.20039 0.00000 -0.00020 -0.00002 -0.00022 1.20018 D52 -2.96260 0.00000 -0.00023 -0.00003 -0.00026 -2.96286 D53 1.07267 0.00000 0.00166 0.00041 0.00207 1.07473 D54 -2.08327 0.00000 0.00178 0.00043 0.00221 -2.08106 D55 -3.11177 0.00000 0.00172 0.00039 0.00211 -3.10966 D56 0.01548 0.00000 0.00184 0.00041 0.00225 0.01773 D57 -1.03513 0.00000 0.00174 0.00040 0.00215 -1.03299 D58 2.09211 0.00000 0.00187 0.00042 0.00229 2.09440 D59 3.12915 0.00000 0.00015 0.00002 0.00017 3.12932 D60 -0.01187 0.00000 0.00021 0.00001 0.00022 -0.01165 D61 0.00120 0.00000 0.00004 0.00000 0.00004 0.00124 D62 -3.13983 0.00000 0.00009 0.00000 0.00009 -3.13974 D63 -3.12651 0.00000 -0.00014 -0.00002 -0.00016 -3.12667 D64 0.01376 0.00000 -0.00017 -0.00003 -0.00020 0.01356 D65 0.00119 0.00000 -0.00002 -0.00001 -0.00003 0.00116 D66 3.14145 0.00000 -0.00005 -0.00001 -0.00006 3.14139 D67 -0.00257 0.00000 -0.00003 0.00001 -0.00002 -0.00259 D68 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D69 3.13846 0.00000 -0.00008 0.00001 -0.00007 3.13839 D70 -0.00146 0.00000 -0.00005 0.00000 -0.00005 -0.00151 D71 0.00153 0.00000 0.00000 -0.00001 0.00000 0.00153 D72 -3.13996 0.00000 0.00002 0.00000 0.00002 -3.13994 D73 3.14146 0.00000 -0.00003 0.00000 -0.00002 3.14144 D74 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 D75 0.00080 0.00000 0.00001 0.00000 0.00001 0.00081 D76 -3.14150 0.00000 0.00003 0.00001 0.00004 -3.14146 D77 -3.14090 0.00000 0.00000 0.00000 -0.00001 -3.14090 D78 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D79 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00219 D80 3.14071 0.00000 0.00003 0.00001 0.00004 3.14075 D81 3.14011 0.00000 -0.00002 -0.00001 -0.00002 3.14008 D82 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.007215 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-2.584238D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3374 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5187 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0946 -DE/DX = 0.0 ! ! R6 R(3,4) 1.104 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5474 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9265 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0981 -DE/DX = 0.0 ! ! R10 R(5,7) 1.094 -DE/DX = 0.0 ! ! R11 R(5,8) 1.097 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8923 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8999 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8982 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0956 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0967 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0952 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4062 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.395 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.4469 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.9837 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.5609 -DE/DX = 0.0 ! ! A4 A(1,2,3) 129.235 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.6505 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.1061 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.6941 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.4649 -DE/DX = 0.0 ! ! A9 A(2,3,9) 116.6759 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.5448 -DE/DX = 0.0001 ! ! A11 A(4,3,9) 105.4839 -DE/DX = -0.0001 ! ! A12 A(5,3,9) 110.4067 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.7553 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.8826 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3653 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7366 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.0897 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8013 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.4155 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.5206 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.4401 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.8377 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.0375 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.4746 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.4805 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1479 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.1205 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.7795 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7464 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3728 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.5571 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.65 -DE/DX = 0.0 ! ! A33 A(9,14,17) 113.0183 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.2986 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.4673 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6034 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4886 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2851 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2214 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6244 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8518 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5237 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9612 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9716 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0671 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5946 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1767 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2287 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0461 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.063 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8909 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.552 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7479 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4403 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3928 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.466 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4763 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.95 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8884 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.1714 -DE/DX = -0.0001 ! ! D2 D(29,1,2,34) -0.6954 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) -0.7188 -DE/DX = -0.0001 ! ! D4 D(33,1,2,34) -179.5856 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 122.0924 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.1506 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.4153 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.9731 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.7839 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.6503 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -85.0 -DE/DX = 0.0002 ! ! D12 D(1,2,3,5) 159.5465 -DE/DX = 0.0001 ! ! D13 D(1,2,3,9) 33.2871 -DE/DX = 0.0001 ! ! D14 D(34,2,3,4) 93.8905 -DE/DX = 0.0001 ! ! D15 D(34,2,3,5) -21.5631 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -147.8224 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 53.8865 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 174.1046 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -65.1723 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -62.2987 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 57.9194 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) 178.6425 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -176.3569 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -56.1388 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 64.5843 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 55.8706 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -67.2445 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) 175.8801 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 175.3514 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 52.2363 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -64.6391 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -69.919 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 166.9659 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 50.0905 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) -179.7373 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.139 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.363 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.0744 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.5239 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -175.974 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.8285 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.5732 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.0711 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -167.3908 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -48.6716 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 72.8062 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 69.1714 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -172.1094 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -50.6315 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -49.9416 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 68.7776 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -169.7446 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 61.4592 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -119.3627 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -178.2913 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 0.8868 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -59.3088 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 119.8693 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.2872 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.6803 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0686 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8989 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.1356 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.7882 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.068 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9917 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1472 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9482 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8207 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0839 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0879 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9062 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9924 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0017 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0459 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9948 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.96 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) -0.0007 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1258 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9497 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9148 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01006609 RMS(Int)= 0.00513385 Iteration 2 RMS(Cart)= 0.00011217 RMS(Int)= 0.00513365 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00513365 Iteration 1 RMS(Cart)= 0.00607955 RMS(Int)= 0.00312657 Iteration 2 RMS(Cart)= 0.00368430 RMS(Int)= 0.00347873 Iteration 3 RMS(Cart)= 0.00223697 RMS(Int)= 0.00397488 Iteration 4 RMS(Cart)= 0.00135979 RMS(Int)= 0.00434720 Iteration 5 RMS(Cart)= 0.00082716 RMS(Int)= 0.00459337 Iteration 6 RMS(Cart)= 0.00050338 RMS(Int)= 0.00474930 Iteration 7 RMS(Cart)= 0.00030642 RMS(Int)= 0.00484626 Iteration 8 RMS(Cart)= 0.00018656 RMS(Int)= 0.00490600 Iteration 9 RMS(Cart)= 0.00011359 RMS(Int)= 0.00494262 Iteration 10 RMS(Cart)= 0.00006917 RMS(Int)= 0.00496502 Iteration 11 RMS(Cart)= 0.00004212 RMS(Int)= 0.00497869 Iteration 12 RMS(Cart)= 0.00002565 RMS(Int)= 0.00498702 Iteration 13 RMS(Cart)= 0.00001562 RMS(Int)= 0.00499210 Iteration 14 RMS(Cart)= 0.00000951 RMS(Int)= 0.00499520 Iteration 15 RMS(Cart)= 0.00000579 RMS(Int)= 0.00499709 Iteration 16 RMS(Cart)= 0.00000353 RMS(Int)= 0.00499824 Iteration 17 RMS(Cart)= 0.00000215 RMS(Int)= 0.00499894 Iteration 18 RMS(Cart)= 0.00000131 RMS(Int)= 0.00499936 Iteration 19 RMS(Cart)= 0.00000080 RMS(Int)= 0.00499962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444866 0.665303 0.394356 2 6 0 0.453937 -0.165745 0.933249 3 6 0 1.554467 0.130355 1.937019 4 1 0 2.401327 0.574760 1.385335 5 6 0 2.039605 -1.183204 2.595427 6 1 0 2.341731 -1.912605 1.832181 7 1 0 2.896471 -1.016535 3.254834 8 1 0 1.244454 -1.649556 3.190154 9 14 0 1.142179 1.444044 3.284460 10 6 0 -0.410070 0.941645 4.243121 11 1 0 -0.663368 1.680441 5.012601 12 1 0 -1.264667 0.861296 3.562233 13 1 0 -0.293395 -0.029555 4.737926 14 6 0 0.916232 3.185052 2.558181 15 1 0 0.908610 3.923101 3.369351 16 1 0 1.738043 3.451443 1.882628 17 1 0 -0.020138 3.298666 2.001538 18 6 0 2.629781 1.539940 4.459569 19 6 0 3.894683 1.933919 3.980617 20 6 0 5.000718 2.026477 4.825995 21 6 0 4.867729 1.727771 6.183826 22 6 0 3.625994 1.336208 6.684716 23 6 0 2.524657 1.243591 5.830205 24 1 0 1.567229 0.935479 6.243760 25 1 0 3.513818 1.101992 7.740591 26 1 0 5.726845 1.800207 6.845968 27 1 0 5.964952 2.332581 4.427430 28 1 0 4.024151 2.175145 2.926565 29 6 0 -1.452931 0.267889 -0.647859 30 1 0 -2.479640 0.464056 -0.309020 31 1 0 -1.316433 0.839912 -1.576227 32 1 0 -1.376313 -0.796909 -0.894257 33 1 0 -0.466684 1.712034 0.694037 34 1 0 0.444766 -1.198568 0.570901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337495 0.000000 3 C 2.581339 1.518683 0.000000 4 H 3.015137 2.131914 1.104094 0.000000 5 C 3.799249 2.512450 1.547351 2.164626 0.000000 6 H 4.059320 2.724586 2.191908 2.527886 1.098112 7 H 4.709081 3.475568 2.202944 2.504479 1.093990 8 H 4.003607 2.814292 2.198758 3.089225 1.097019 9 Si 3.387897 2.931431 1.926488 2.438808 2.860519 10 C 3.858830 3.595564 3.136193 4.025606 3.637415 11 H 4.733543 4.614964 4.096433 4.875649 4.620525 12 H 3.278099 3.304538 3.335133 4.273231 4.004111 13 H 4.401405 3.879771 3.359351 4.343569 3.371067 14 C 3.589409 3.752594 3.181880 3.224081 4.510544 15 H 4.614731 4.781212 4.105318 4.168443 5.287009 16 H 3.839612 3.954023 3.326602 2.993752 4.698826 17 H 3.114165 3.656245 3.538607 3.696331 4.968139 18 C 5.171499 4.480914 3.083259 3.230276 3.352439 19 C 5.770818 5.053096 3.592457 3.288300 3.882850 20 C 7.151685 6.374365 4.880379 4.549995 4.903638 21 C 7.929090 7.115865 5.618257 5.517073 5.417441 22 C 7.522676 6.737744 5.318452 5.492091 5.058295 23 C 6.221007 5.500390 4.163827 4.496600 4.072885 24 H 6.191692 5.536574 4.381370 4.942685 4.245267 25 H 8.356377 7.570332 6.201981 6.473399 5.819633 26 H 9.000074 8.162646 6.655444 6.509940 6.368955 27 H 7.754436 6.987290 5.523072 5.004368 5.579008 28 H 5.353860 4.711635 3.355549 2.751396 3.914918 29 C 1.503444 2.514773 3.967991 4.368449 4.982207 30 H 2.162300 3.247422 4.629262 5.167874 5.618973 31 H 2.161785 3.231566 4.592215 4.760556 5.723520 32 H 2.160135 2.662322 4.179165 4.620452 4.898532 33 H 1.089004 2.104951 2.851625 3.161767 4.275415 34 H 2.072831 1.094579 2.205391 2.763354 2.577296 6 7 8 9 10 6 H 0.000000 7 H 1.770485 0.000000 8 H 1.765589 1.770327 0.000000 9 Si 3.849042 3.022063 3.096726 0.000000 10 C 4.640236 3.967921 3.249695 1.892330 0.000000 11 H 5.661773 4.799570 4.248527 2.510449 1.096393 12 H 4.867619 4.575566 3.569105 2.491918 1.095627 13 H 4.351220 3.653619 2.717532 2.518914 1.096209 14 C 5.342773 4.696807 4.886773 1.899906 3.103382 15 H 6.202596 5.325853 5.585644 2.491483 3.375126 16 H 5.398147 4.815363 5.288993 2.519888 4.060222 17 H 5.724024 5.357080 5.243749 2.537024 3.276017 18 C 4.348127 2.838674 3.701815 1.898167 3.105721 19 C 4.671529 3.198182 4.526571 2.881127 4.425429 20 C 5.616894 4.019493 5.504426 4.195698 5.549165 21 C 6.210460 4.471696 5.787619 4.729329 5.677984 22 C 5.979232 4.222759 5.176725 4.212210 4.733591 23 C 5.096982 3.446585 4.120569 2.903833 3.350019 24 H 5.307868 3.809320 4.013863 3.032617 2.812882 25 H 6.735791 4.999128 5.781652 5.059523 5.258793 26 H 7.098030 5.370410 6.734811 5.816388 6.721137 27 H 6.155051 4.691176 6.298521 5.035377 6.527602 28 H 4.553890 3.400918 4.735455 2.994722 4.787187 29 C 5.030369 5.983147 5.067823 4.856034 5.046107 30 H 5.786093 6.617837 5.529960 5.195290 5.023266 31 H 5.707517 6.673387 5.956004 5.480513 5.890387 32 H 4.743637 5.959855 4.927256 5.369017 5.508979 33 H 4.724466 5.031260 4.523150 3.061135 3.632176 34 H 2.387290 3.639710 2.775496 3.851387 4.335488 11 12 13 14 15 11 H 0.000000 12 H 1.770911 0.000000 13 H 1.770992 1.766136 0.000000 14 C 3.283774 3.341299 4.067946 0.000000 15 H 3.193887 3.759652 4.352161 1.096710 0.000000 16 H 4.324344 4.306530 4.939312 1.096680 1.766569 17 H 3.478347 3.150459 4.317353 1.095239 1.767316 18 C 3.342218 4.053701 3.329528 3.042683 3.135357 19 C 4.680286 5.286252 4.687083 3.529848 3.639660 20 C 5.677714 6.496905 5.680022 4.813346 4.739656 21 C 5.653941 6.725311 5.640569 5.557275 5.330607 22 C 4.616611 5.821856 4.584420 5.271559 5.006779 23 C 3.320063 4.432699 3.279541 4.130670 3.980852 24 H 2.654484 3.900734 2.580843 4.366677 4.197844 25 H 5.022490 6.352206 4.979082 6.159867 5.818376 26 H 6.649091 7.781112 6.635900 6.591276 6.309433 27 H 6.685981 7.428367 6.696492 5.450722 5.405172 28 H 5.154524 5.486517 5.175223 3.288583 3.599723 29 C 5.887233 4.255872 5.517216 4.939783 5.922451 30 H 5.753094 4.076832 5.522226 5.211199 6.080760 31 H 6.674252 5.138765 6.455316 5.251457 6.238238 32 H 6.444884 4.756303 5.786452 5.747269 6.758530 33 H 4.323156 3.096301 4.406382 2.749049 3.733304 34 H 5.407897 4.014133 4.390395 4.836081 5.854739 16 17 18 19 20 16 H 0.000000 17 H 1.768808 0.000000 18 C 3.330114 4.019590 0.000000 19 C 3.369797 4.594030 1.408756 0.000000 20 C 4.619413 5.899577 2.447923 1.395186 0.000000 21 C 5.591627 6.621970 2.831388 2.417323 1.396645 22 C 5.576614 6.251214 2.446473 2.782375 2.412713 23 C 4.590940 5.035672 1.406242 2.403019 2.784281 24 H 5.037730 5.108897 2.162806 3.396431 3.871586 25 H 6.556601 7.088790 3.426138 3.869699 3.400061 26 H 6.578136 7.664313 3.918475 3.403665 2.158414 27 H 5.059114 6.529899 3.428218 2.155130 1.087337 28 H 2.818693 4.298168 2.167453 1.089026 2.140939 29 C 5.169206 4.272916 6.661266 7.266046 8.643222 30 H 5.613969 4.407135 7.071290 7.822626 9.206806 31 H 5.302225 4.530591 7.245238 7.696174 9.072087 32 H 5.954729 5.196015 7.083298 7.681485 9.019940 33 H 3.049444 2.103892 4.878211 5.465562 6.860352 34 H 5.001579 4.742148 5.234067 5.774129 7.018791 21 22 23 24 25 21 C 0.000000 22 C 1.395034 0.000000 23 C 2.418567 1.397037 0.000000 24 H 3.394793 2.143254 1.087488 0.000000 25 H 2.155966 1.087341 2.155937 2.461185 0.000000 26 H 1.087088 2.157516 3.405232 4.291016 2.487036 27 H 2.157457 3.399827 3.871602 4.958923 4.301098 28 H 3.394337 3.871182 3.398146 4.310107 4.958522 29 C 9.420930 8.983510 7.664105 7.553903 9.784191 30 H 9.886246 9.324793 7.958689 7.716107 10.056079 31 H 9.962459 9.639351 8.352973 8.335277 10.497766 32 H 9.770432 9.328135 8.037387 7.913084 10.103455 33 H 7.654672 7.264950 5.962196 5.961482 8.116062 34 H 7.722111 7.343299 6.160386 6.164041 8.131181 26 27 28 29 30 26 H 0.000000 27 H 2.487859 0.000000 28 H 4.289693 2.458474 0.000000 29 C 10.490693 9.222066 6.812676 0.000000 30 H 10.969300 9.860856 7.462984 1.098828 0.000000 31 H 11.021039 9.554608 7.111949 1.098958 1.760719 32 H 10.821782 9.592092 7.252365 1.095617 1.774786 33 H 8.730054 7.462523 5.036492 2.204296 2.572074 34 H 8.733240 7.603571 5.453722 2.690191 3.477172 31 32 33 34 31 H 0.000000 32 H 1.774218 0.000000 33 H 2.576193 3.105624 0.000000 34 H 3.444906 2.371571 3.052460 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2823035 0.3042056 0.2970433 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8944622929 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003508 -0.005050 0.003076 Rot= 1.000000 -0.000060 -0.000304 -0.000397 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937044566 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176202 0.000106698 0.000135810 2 6 0.002003596 -0.000499509 -0.001811051 3 6 -0.002102756 0.002986596 0.001692974 4 1 0.001104450 -0.002893889 -0.000198386 5 6 0.000862651 0.000940654 -0.001944648 6 1 0.000046191 -0.000152630 0.000010140 7 1 -0.000006438 0.000004606 -0.000066107 8 1 -0.000113529 0.000355094 -0.000175428 9 14 -0.000770307 -0.000477888 0.000937090 10 6 -0.000007598 0.000210724 0.000169368 11 1 -0.000101405 -0.000049436 0.000046263 12 1 0.000006747 0.000026500 -0.000036641 13 1 0.000033181 -0.000005901 0.000008502 14 6 0.000045184 0.000030169 -0.000030570 15 1 0.000035389 -0.000036935 0.000022963 16 1 0.000012410 0.000072970 -0.000012931 17 1 0.000053349 0.000045302 0.000207684 18 6 0.000015187 0.000087529 -0.000016416 19 6 0.000003351 -0.000014286 0.000042011 20 6 0.000011124 0.000003843 -0.000003820 21 6 0.000002944 0.000005351 -0.000005430 22 6 -0.000008960 -0.000012873 -0.000004257 23 6 0.000013133 -0.000020558 0.000021457 24 1 -0.000002318 0.000000183 -0.000011684 25 1 -0.000002150 -0.000005395 0.000001037 26 1 -0.000005146 0.000003485 0.000001341 27 1 -0.000002951 0.000006432 0.000007232 28 1 0.000015786 0.000024818 -0.000000130 29 6 -0.000058376 -0.000070899 0.000085479 30 1 0.000027116 -0.000028238 -0.000046150 31 1 0.000017547 0.000003699 0.000038572 32 1 -0.000007752 0.000029828 -0.000016698 33 1 -0.000162418 -0.000247573 -0.000060991 34 1 -0.000781033 -0.000428472 0.001013414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986596 RMS 0.000648192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645011 RMS 0.000359008 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00022 0.00056 0.00118 0.00205 0.00253 Eigenvalues --- 0.00316 0.00966 0.01194 0.01987 0.02036 Eigenvalues --- 0.02077 0.02136 0.02174 0.02429 0.02515 Eigenvalues --- 0.02602 0.02652 0.02729 0.02858 0.02964 Eigenvalues --- 0.03269 0.03562 0.03887 0.03987 0.04528 Eigenvalues --- 0.04984 0.05037 0.05194 0.05259 0.05430 Eigenvalues --- 0.07012 0.07106 0.08088 0.08633 0.11612 Eigenvalues --- 0.11737 0.12095 0.12223 0.12451 0.12975 Eigenvalues --- 0.13231 0.13577 0.14052 0.14368 0.14466 Eigenvalues --- 0.14712 0.15042 0.15405 0.15705 0.15939 Eigenvalues --- 0.16012 0.16034 0.16152 0.16591 0.16737 Eigenvalues --- 0.17037 0.18358 0.18852 0.19442 0.19664 Eigenvalues --- 0.19969 0.21669 0.22065 0.22734 0.24497 Eigenvalues --- 0.28364 0.31839 0.32847 0.33436 0.33596 Eigenvalues --- 0.33732 0.33768 0.33893 0.33939 0.34008 Eigenvalues --- 0.34055 0.34096 0.34168 0.34384 0.34455 Eigenvalues --- 0.34673 0.35105 0.35135 0.35139 0.35153 Eigenvalues --- 0.35228 0.35540 0.35886 0.39205 0.41463 Eigenvalues --- 0.41897 0.45401 0.46193 0.48242 0.60243 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.36444488D-04 EMin= 2.19796316D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05061538 RMS(Int)= 0.00141673 Iteration 2 RMS(Cart)= 0.00179797 RMS(Int)= 0.00008973 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00008970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008970 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52750 0.00006 0.00000 0.00028 0.00028 2.52778 R2 2.84110 -0.00001 0.00000 -0.00002 -0.00002 2.84108 R3 2.05792 -0.00025 0.00000 -0.00023 -0.00023 2.05768 R4 2.86989 0.00004 0.00000 0.00097 0.00097 2.87086 R5 2.06845 0.00008 0.00000 -0.00056 -0.00056 2.06789 R6 2.08644 -0.00022 0.00000 -0.00094 -0.00094 2.08550 R7 2.92407 -0.00165 0.00000 0.00082 0.00082 2.92489 R8 3.64053 0.00099 0.00000 -0.00065 -0.00065 3.63989 R9 2.07513 0.00010 0.00000 -0.00018 -0.00018 2.07495 R10 2.06734 -0.00005 0.00000 0.00005 0.00005 2.06740 R11 2.07306 -0.00016 0.00000 0.00006 0.00006 2.07312 R12 3.57599 0.00010 0.00000 -0.00008 -0.00008 3.57590 R13 3.59030 0.00002 0.00000 -0.00108 -0.00108 3.58922 R14 3.58702 0.00006 0.00000 0.00039 0.00039 3.58741 R15 2.07188 0.00003 0.00000 0.00002 0.00002 2.07190 R16 2.07044 0.00001 0.00000 0.00028 0.00028 2.07071 R17 2.07153 0.00001 0.00000 -0.00014 -0.00014 2.07139 R18 2.07248 -0.00001 0.00000 0.00000 0.00000 2.07248 R19 2.07243 0.00004 0.00000 -0.00017 -0.00017 2.07226 R20 2.06970 -0.00015 0.00000 0.00017 0.00017 2.06987 R21 2.66216 0.00003 0.00000 -0.00003 -0.00003 2.66213 R22 2.65741 0.00001 0.00000 0.00006 0.00006 2.65747 R23 2.63652 0.00000 0.00000 0.00007 0.00007 2.63659 R24 2.05796 0.00001 0.00000 0.00001 0.00001 2.05797 R25 2.63928 -0.00001 0.00000 -0.00008 -0.00008 2.63920 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63623 0.00000 0.00000 0.00011 0.00011 2.63634 R28 2.05430 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.64002 -0.00001 0.00000 -0.00006 -0.00006 2.63995 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05505 0.00000 0.00000 0.00004 0.00004 2.05509 R32 2.07648 -0.00004 0.00000 -0.00007 -0.00007 2.07641 R33 2.07673 -0.00003 0.00000 -0.00004 -0.00004 2.07669 R34 2.07042 -0.00003 0.00000 -0.00006 -0.00006 2.07036 A1 2.17201 -0.00017 0.00000 -0.00040 -0.00041 2.17160 A2 2.09418 0.00021 0.00000 -0.00045 -0.00046 2.09372 A3 2.01685 -0.00004 0.00000 0.00069 0.00068 2.01753 A4 2.25510 0.00069 0.00000 -0.00158 -0.00196 2.25315 A5 2.03452 -0.00025 0.00000 0.00167 0.00129 2.03580 A6 1.99198 -0.00041 0.00000 0.00260 0.00222 1.99420 A7 1.87974 0.00009 0.00000 0.00546 0.00466 1.88440 A8 1.92083 -0.00097 0.00000 -0.01067 -0.01070 1.91013 A9 2.02657 0.00096 0.00000 0.00845 0.00822 2.03479 A10 1.89001 -0.00134 0.00000 -0.03533 -0.03523 1.85478 A11 1.81230 0.00105 0.00000 0.03926 0.03904 1.85134 A12 1.92662 0.00014 0.00000 -0.00778 -0.00764 1.91898 A13 1.93305 0.00028 0.00000 -0.00016 -0.00016 1.93289 A14 1.95273 0.00005 0.00000 -0.00013 -0.00013 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0.00000 -0.00591 -0.00592 1.96662 A34 1.87272 -0.00002 0.00000 0.00036 0.00036 1.87308 A35 1.87566 -0.00001 0.00000 -0.00088 -0.00090 1.87476 A36 1.87800 0.00000 0.00000 0.00245 0.00246 1.88045 A37 2.10288 0.00006 0.00000 -0.00033 -0.00033 2.10255 A38 2.13432 -0.00004 0.00000 0.00024 0.00024 2.13456 A39 2.04590 -0.00003 0.00000 0.00011 0.00011 2.04601 A40 2.12275 0.00001 0.00000 -0.00009 -0.00009 2.12266 A41 2.09181 0.00001 0.00000 -0.00002 -0.00002 2.09179 A42 2.06863 -0.00003 0.00000 0.00010 0.00010 2.06874 A43 2.09372 0.00000 0.00000 -0.00001 -0.00001 2.09371 A44 2.09390 0.00000 0.00000 0.00007 0.00007 2.09397 A45 2.09557 0.00000 0.00000 -0.00006 -0.00006 2.09550 A46 2.08732 0.00000 0.00000 0.00009 0.00009 2.08741 A47 2.09748 0.00000 0.00000 -0.00004 -0.00004 2.09744 A48 2.09839 0.00000 0.00000 -0.00004 -0.00004 2.09834 A49 2.09520 0.00000 0.00000 -0.00007 -0.00007 2.09513 A50 2.09549 0.00000 0.00000 -0.00004 -0.00004 2.09545 A51 2.09249 0.00000 0.00000 0.00011 0.00011 2.09260 A52 2.12148 0.00001 0.00000 -0.00003 -0.00003 2.12145 A53 2.08999 -0.00002 0.00000 -0.00022 -0.00022 2.08977 A54 2.07172 0.00001 0.00000 0.00025 0.00025 2.07197 A55 1.94501 0.00006 0.00000 -0.00004 -0.00004 1.94497 A56 1.94415 -0.00006 0.00000 0.00029 0.00029 1.94444 A57 1.94541 0.00003 0.00000 0.00036 0.00036 1.94577 A58 1.85837 0.00000 0.00000 -0.00036 -0.00036 1.85801 A59 1.88409 -0.00003 0.00000 -0.00024 -0.00024 1.88385 A60 1.88305 0.00000 0.00000 -0.00006 -0.00006 1.88299 D1 3.08727 0.00035 0.00000 0.02849 0.02848 3.11575 D2 0.01026 -0.00034 0.00000 -0.02637 -0.02636 -0.01610 D3 -0.03500 0.00028 0.00000 0.03852 0.03851 0.00351 D4 -3.11201 -0.00041 0.00000 -0.01634 -0.01634 -3.12834 D5 2.13093 -0.00003 0.00000 0.00252 0.00252 2.13345 D6 -2.07955 -0.00003 0.00000 0.00223 0.00224 -2.07732 D7 0.02473 -0.00005 0.00000 0.00261 0.00261 0.02733 D8 -1.02922 0.00004 0.00000 -0.00712 -0.00712 -1.03634 D9 1.04349 0.00003 0.00000 -0.00741 -0.00741 1.03608 D10 -3.13542 0.00001 0.00000 -0.00703 -0.00703 3.14073 D11 -1.39627 -0.00143 0.00000 0.00000 0.00000 -1.39627 D12 2.83000 0.00066 0.00000 0.04513 0.04513 2.87513 D13 0.62572 0.00053 0.00000 0.05834 0.05835 0.68407 D14 1.68203 -0.00075 0.00000 0.05374 0.05375 1.73578 D15 -0.37488 0.00134 0.00000 0.09887 0.09887 -0.27601 D16 -2.57917 0.00121 0.00000 0.11208 0.11210 -2.46707 D17 0.94986 -0.00068 0.00000 0.00159 0.00166 0.95151 D18 3.04807 -0.00056 0.00000 0.00077 0.00084 3.04892 D19 -1.12810 -0.00065 0.00000 0.00110 0.00117 -1.12693 D20 -1.10069 0.00053 0.00000 0.02163 0.02155 -1.07914 D21 0.99753 0.00066 0.00000 0.02082 0.02074 1.01826 D22 3.10454 0.00057 0.00000 0.02114 0.02106 3.12560 D23 -3.07381 -0.00006 0.00000 -0.00165 -0.00164 -3.07544 D24 -0.97559 0.00007 0.00000 -0.00246 -0.00245 -0.97804 D25 1.13142 -0.00002 0.00000 -0.00213 -0.00212 1.12930 D26 0.98550 -0.00064 0.00000 0.02099 0.02083 1.00633 D27 -1.16329 -0.00070 0.00000 0.02470 0.02455 -1.13874 D28 3.08009 -0.00060 0.00000 0.01814 0.01799 3.09809 D29 3.04498 0.00072 0.00000 0.05924 0.05942 3.10441 D30 0.89620 0.00066 0.00000 0.06295 0.06314 0.95934 D31 -1.14360 0.00076 0.00000 0.05639 0.05658 -1.08702 D32 -1.21588 -0.00021 0.00000 0.03565 0.03560 -1.18027 D33 2.91852 -0.00027 0.00000 0.03936 0.03932 2.95784 D34 0.87872 -0.00017 0.00000 0.03279 0.03276 0.91148 D35 -3.13723 -0.00010 0.00000 -0.00094 -0.00095 -3.13818 D36 -1.04983 -0.00010 0.00000 -0.00344 -0.00344 -1.05327 D37 1.03587 -0.00012 0.00000 -0.00145 -0.00146 1.03442 D38 -0.96149 0.00014 0.00000 0.00365 0.00365 -0.95784 D39 1.12591 0.00015 0.00000 0.00115 0.00116 1.12707 D40 -3.07158 0.00012 0.00000 0.00314 0.00314 -3.06843 D41 1.07885 -0.00002 0.00000 0.00441 0.00442 1.08326 D42 -3.11694 -0.00002 0.00000 0.00192 0.00192 -3.11501 D43 -1.03124 -0.00004 0.00000 0.00391 0.00391 -1.02733 D44 -2.92174 0.00014 0.00000 0.01872 0.01871 -2.90303 D45 -0.84967 0.00011 0.00000 0.02168 0.02167 -0.82800 D46 1.27048 0.00022 0.00000 0.02476 0.02474 1.29522 D47 1.20704 -0.00008 0.00000 0.02179 0.02179 1.22883 D48 -3.00407 -0.00011 0.00000 0.02475 0.02475 -2.97932 D49 -0.88392 0.00000 0.00000 0.02783 0.02782 -0.85610 D50 -0.87189 0.00000 0.00000 0.02187 0.02189 -0.85001 D51 1.20018 -0.00003 0.00000 0.02483 0.02485 1.22502 D52 -2.96286 0.00007 0.00000 0.02792 0.02792 -2.93494 D53 1.07473 0.00000 0.00000 0.01267 0.01267 1.08740 D54 -2.08106 0.00001 0.00000 0.01445 0.01444 -2.06662 D55 -3.10966 0.00010 0.00000 0.00656 0.00656 -3.10310 D56 0.01773 0.00011 0.00000 0.00834 0.00834 0.02606 D57 -1.03299 -0.00009 0.00000 0.00231 0.00232 -1.03067 D58 2.09440 -0.00008 0.00000 0.00409 0.00409 2.09850 D59 3.12932 0.00001 0.00000 0.00156 0.00156 3.13089 D60 -0.01165 0.00001 0.00000 0.00190 0.00190 -0.00975 D61 0.00124 0.00000 0.00000 -0.00013 -0.00013 0.00111 D62 -3.13974 0.00000 0.00000 0.00021 0.00021 -3.13953 D63 -3.12667 -0.00001 0.00000 -0.00186 -0.00186 -3.12853 D64 0.01356 -0.00001 0.00000 -0.00172 -0.00172 0.01184 D65 0.00116 0.00000 0.00000 -0.00015 -0.00015 0.00101 D66 3.14139 0.00000 0.00000 0.00000 0.00000 3.14138 D67 -0.00259 0.00000 0.00000 0.00029 0.00029 -0.00230 D68 3.14069 0.00000 0.00000 0.00007 0.00007 3.14075 D69 3.13839 0.00000 0.00000 -0.00004 -0.00004 3.13835 D70 -0.00151 0.00000 0.00000 -0.00027 -0.00027 -0.00178 D71 0.00153 0.00000 0.00000 -0.00018 -0.00018 0.00135 D72 -3.13994 0.00000 0.00000 -0.00026 -0.00026 -3.14020 D73 3.14144 0.00000 0.00000 0.00004 0.00004 3.14148 D74 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D75 0.00081 0.00000 0.00000 -0.00008 -0.00008 0.00073 D76 -3.14146 0.00000 0.00000 -0.00002 -0.00002 -3.14148 D77 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D78 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D79 -0.00219 0.00000 0.00000 0.00025 0.00025 -0.00194 D80 3.14075 0.00000 0.00000 0.00011 0.00011 3.14086 D81 3.14008 0.00000 0.00000 0.00019 0.00019 3.14027 D82 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00011 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.234701 0.001800 NO RMS Displacement 0.050706 0.001200 NO Predicted change in Energy=-2.845402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394710 0.683251 0.338929 2 6 0 0.456203 -0.161890 0.931363 3 6 0 1.545891 0.131817 1.948355 4 1 0 2.424388 0.518754 1.403879 5 6 0 1.997033 -1.189588 2.616187 6 1 0 2.299091 -1.924871 1.858713 7 1 0 2.846028 -1.037093 3.289113 8 1 0 1.184560 -1.641615 3.198489 9 14 0 1.134707 1.443241 3.297847 10 6 0 -0.405785 0.922950 4.265798 11 1 0 -0.660609 1.658018 5.038354 12 1 0 -1.264028 0.838161 3.589815 13 1 0 -0.278385 -0.048086 4.758101 14 6 0 0.879454 3.185864 2.586803 15 1 0 0.892988 3.919012 3.402327 16 1 0 1.675176 3.463343 1.885129 17 1 0 -0.077787 3.293179 2.065342 18 6 0 2.632100 1.544746 4.460317 19 6 0 3.887410 1.959318 3.973623 20 6 0 5.000732 2.054680 4.809127 21 6 0 4.884910 1.737762 6.164357 22 6 0 3.652916 1.325473 6.672777 23 6 0 2.544171 1.230524 5.828213 24 1 0 1.594456 0.906230 6.247194 25 1 0 3.554244 1.076997 7.726737 26 1 0 5.749796 1.812083 6.818738 27 1 0 5.957319 2.376931 4.404895 28 1 0 4.003317 2.215015 2.921399 29 6 0 -1.419336 0.279403 -0.684476 30 1 0 -2.434780 0.552264 -0.365484 31 1 0 -1.248170 0.785475 -1.644819 32 1 0 -1.401431 -0.800970 -0.865544 33 1 0 -0.354211 1.746595 0.569839 34 1 0 0.376215 -1.216343 0.649975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337645 0.000000 3 C 2.580749 1.519196 0.000000 4 H 3.018027 2.135485 1.103599 0.000000 5 C 3.796560 2.503787 1.547786 2.137933 0.000000 6 H 4.045813 2.713727 2.192102 2.488750 1.098019 7 H 4.708030 3.469326 2.203256 2.480433 1.094018 8 H 4.009511 2.803560 2.199649 3.070015 1.097049 9 Si 3.416415 2.938887 1.926144 2.470843 2.853078 10 C 3.934193 3.610866 3.131369 4.045223 3.599663 11 H 4.806815 4.628899 4.092191 4.901483 4.586809 12 H 3.368675 3.320642 3.330008 4.299389 3.961595 13 H 4.480789 3.898268 3.354850 4.344777 3.326913 14 C 3.597152 3.758600 3.190447 3.301454 4.516019 15 H 4.638181 4.790637 4.108912 4.230925 5.285331 16 H 3.795270 3.941811 3.334633 3.076283 4.720996 17 H 3.145261 3.675399 3.555872 3.794186 4.970263 18 C 5.185517 4.483374 3.079962 3.230729 3.358676 19 C 5.759852 5.052528 3.595021 3.289261 3.915580 20 C 7.139627 6.372046 4.880301 4.537877 4.935227 21 C 7.932338 7.113814 5.612734 5.495662 5.431273 22 C 7.544094 6.737585 5.308910 5.470042 5.052070 23 C 6.250502 5.502506 4.154157 4.482822 4.058746 24 H 6.238116 5.540266 4.368304 4.929160 4.211737 25 H 8.386237 7.570323 6.190035 6.447227 5.803450 26 H 9.000953 8.159650 6.649567 6.484732 6.383941 27 H 7.729741 6.983789 5.525922 4.994049 5.621690 28 H 5.325232 4.710831 3.365333 2.770051 3.963540 29 C 1.503433 2.514622 3.968142 4.380950 4.972312 30 H 2.162231 3.248017 4.623459 5.171390 5.618308 31 H 2.161966 3.230960 4.598363 4.780520 5.708624 32 H 2.160360 2.662349 4.180290 4.639918 4.880884 33 H 1.088880 2.104706 2.849246 3.150211 4.282180 34 H 2.073532 1.094280 2.207141 2.788180 2.548285 6 7 8 9 10 6 H 0.000000 7 H 1.770122 0.000000 8 H 1.765619 1.770349 0.000000 9 Si 3.843315 3.013429 3.086859 0.000000 10 C 4.606571 3.920456 3.200835 1.892287 0.000000 11 H 5.630900 4.756046 4.204442 2.509712 1.096405 12 H 4.829790 4.527644 3.506852 2.491043 1.095775 13 H 4.309542 3.591381 2.666821 2.520561 1.096132 14 C 5.353979 4.711052 4.875634 1.899334 3.097038 15 H 6.205710 5.328241 5.571996 2.489736 3.377688 16 H 5.424280 4.857570 5.293979 2.523627 4.056055 17 H 5.737620 5.366336 5.218212 2.532090 3.250780 18 C 4.349422 2.843128 3.720279 1.898374 3.106962 19 C 4.699204 3.245228 4.568692 2.881038 4.426166 20 C 5.642750 4.063526 5.551569 4.195709 5.550355 21 C 6.216101 4.485966 5.823157 4.729445 5.679780 22 C 5.964293 4.204994 5.192983 4.212529 4.735887 23 C 5.076762 3.417636 4.124704 2.904237 3.352311 24 H 5.269763 3.754088 3.994262 3.032886 2.815524 25 H 6.709718 4.966231 5.788893 5.059976 5.261526 26 H 7.104509 5.385901 6.773155 5.816508 6.723039 27 H 6.194447 4.751911 6.354790 5.035367 6.528591 28 H 4.601341 3.471417 4.784952 2.994373 4.787173 29 C 5.015309 5.976278 5.054503 4.872017 5.093786 30 H 5.787295 6.615820 5.533049 5.191828 5.069813 31 H 5.674836 6.665425 5.938566 5.526364 5.971926 32 H 4.730601 5.946245 4.889826 5.366777 5.503988 33 H 4.709657 5.038343 4.556050 3.122648 3.786973 34 H 2.379183 3.619000 2.707250 3.828828 4.273439 11 12 13 14 15 11 H 0.000000 12 H 1.770465 0.000000 13 H 1.770714 1.766867 0.000000 14 C 3.273562 3.333505 4.063688 0.000000 15 H 3.194110 3.765569 4.352942 1.096708 0.000000 16 H 4.319482 4.293770 4.939687 1.096593 1.766733 17 H 3.442707 3.123828 4.295957 1.095331 1.766805 18 C 3.344980 4.054238 3.331172 3.045503 3.127458 19 C 4.680696 5.285983 4.690301 3.532065 3.623995 20 C 5.679847 6.497219 5.682719 4.816973 4.725291 21 C 5.659243 6.726588 5.641491 5.562335 5.321851 22 C 4.624762 5.823956 4.583423 5.277151 5.003947 23 C 3.328250 4.434722 3.278232 4.135381 3.979861 24 H 2.666796 3.903489 2.575975 4.371089 4.202640 25 H 5.032889 6.355069 4.976711 6.166096 5.818922 26 H 6.654833 7.782558 6.636673 6.596725 6.300762 27 H 6.686933 7.428325 6.699960 5.453855 5.388005 28 H 5.152082 5.485201 5.179582 3.288316 3.578972 29 C 5.935237 4.313455 5.570518 4.942997 5.941006 30 H 5.794122 4.134827 5.591207 5.161008 6.050243 31 H 6.765453 5.234923 6.529371 5.309922 6.314847 32 H 6.438280 4.749300 5.783896 5.745953 6.764415 33 H 4.479884 3.282267 4.557211 2.767955 3.781256 34 H 5.347414 3.943862 4.320883 4.835699 5.849305 16 17 18 19 20 16 H 0.000000 17 H 1.770399 0.000000 18 C 3.350867 4.017015 0.000000 19 C 3.393800 4.598207 1.408738 0.000000 20 C 4.646871 5.903693 2.447880 1.395222 0.000000 21 C 5.620660 6.621904 2.831283 2.417314 1.396603 22 C 5.603884 6.246476 2.446452 2.782477 2.412788 23 C 4.613951 5.028758 1.406274 2.403109 2.784324 24 H 5.056971 5.097235 2.162715 3.396432 3.871652 25 H 6.584066 7.081984 3.426170 3.869800 3.400094 26 H 6.608305 7.664799 3.918374 3.403651 2.158354 27 H 5.085888 6.537241 3.428219 2.155208 1.087340 28 H 2.837678 4.307050 2.167433 1.089032 2.141042 29 C 5.129946 4.294660 6.669641 7.258206 8.634150 30 H 5.516464 4.356254 7.067294 7.796008 9.182629 31 H 5.308244 4.628571 7.273628 7.701881 9.072654 32 H 5.934313 5.206168 7.080716 7.681703 9.019108 33 H 2.965742 2.169070 4.908627 5.442642 6.836804 34 H 5.011224 4.748176 5.218365 5.784458 7.027396 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418541 1.397003 0.000000 24 H 3.394907 2.143395 1.087507 0.000000 25 H 2.155995 1.087340 2.155970 2.461499 0.000000 26 H 1.087091 2.157546 3.405199 4.291164 2.487019 27 H 2.157383 3.399871 3.871648 4.958991 4.301073 28 H 3.394371 3.871292 3.398220 4.310039 4.958631 29 C 9.422147 8.997287 7.683043 7.584451 9.804140 30 H 9.880390 9.337827 7.975706 7.751616 10.081061 31 H 9.975206 9.669262 8.392028 8.389217 10.534430 32 H 9.766409 9.321720 8.031260 7.904486 10.095185 33 H 7.664666 7.313020 6.026397 6.061013 8.182027 34 H 7.711257 7.312438 6.123835 6.108870 8.089489 26 27 28 29 30 26 H 0.000000 27 H 2.487721 0.000000 28 H 4.289732 2.458679 0.000000 29 C 10.490176 9.204149 6.793680 0.000000 30 H 10.963006 9.824116 7.417374 1.098788 0.000000 31 H 11.029835 9.542056 7.104367 1.098937 1.760434 32 H 10.817407 9.593111 7.255922 1.095588 1.774574 33 H 8.735671 7.412179 4.973661 2.204642 2.574883 34 H 8.723554 7.626255 5.485386 2.691100 3.472869 31 32 33 34 31 H 0.000000 32 H 1.774138 0.000000 33 H 2.574416 3.105974 0.000000 34 H 3.451373 2.372626 3.052695 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2752165 0.3033590 0.2971602 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3600511366 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.006351 0.010647 -0.006234 Rot= 0.999998 -0.001169 -0.000192 -0.001282 Ang= -0.20 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937312850 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801214 0.000194839 -0.000881332 2 6 -0.001073589 -0.000094383 0.001274872 3 6 0.000893478 -0.001282986 -0.000606386 4 1 -0.000415743 0.001109464 0.000162463 5 6 0.000042602 -0.000062362 -0.000090378 6 1 0.000007275 0.000006156 -0.000017719 7 1 0.000009253 -0.000000901 0.000020776 8 1 0.000007248 0.000004244 0.000001218 9 14 0.000059884 0.000010091 -0.000043685 10 6 -0.000009597 -0.000012972 0.000020435 11 1 -0.000013092 -0.000000046 -0.000003475 12 1 0.000014251 -0.000008234 0.000001724 13 1 0.000008331 -0.000001378 -0.000012232 14 6 -0.000147953 0.000001656 -0.000095669 15 1 0.000016545 -0.000017365 0.000008365 16 1 -0.000042547 -0.000025768 0.000006666 17 1 -0.000005716 -0.000104171 -0.000136695 18 6 -0.000023887 0.000011804 0.000025339 19 6 -0.000002296 0.000001902 0.000016750 20 6 -0.000025264 0.000002996 -0.000023848 21 6 -0.000013568 -0.000005418 0.000022982 22 6 0.000027640 0.000002446 0.000004513 23 6 0.000011263 -0.000005892 -0.000010057 24 1 0.000006441 -0.000004380 0.000001909 25 1 -0.000005676 -0.000004537 0.000003002 26 1 -0.000007008 0.000002459 0.000004792 27 1 -0.000006760 0.000011321 0.000000486 28 1 0.000003225 0.000011715 0.000001934 29 6 -0.000031260 0.000040985 -0.000051430 30 1 0.000007243 -0.000013701 0.000013937 31 1 0.000012084 -0.000005253 0.000010364 32 1 0.000009849 -0.000003071 0.000010903 33 1 -0.000001877 0.000262379 0.000224509 34 1 -0.000111992 -0.000021635 0.000134965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282986 RMS 0.000292608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942873 RMS 0.000173499 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-04 DEPred=-2.85D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 9.7287D-01 7.3766D-01 Trust test= 9.43D-01 RLast= 2.46D-01 DXMaxT set to 7.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00057 0.00118 0.00206 0.00253 Eigenvalues --- 0.00316 0.00944 0.01195 0.01976 0.02035 Eigenvalues --- 0.02077 0.02136 0.02174 0.02430 0.02516 Eigenvalues --- 0.02619 0.02659 0.02729 0.02862 0.02967 Eigenvalues --- 0.03261 0.03580 0.03912 0.03991 0.04550 Eigenvalues --- 0.05001 0.05051 0.05195 0.05264 0.05431 Eigenvalues --- 0.07009 0.07105 0.08090 0.08657 0.11609 Eigenvalues --- 0.11748 0.12097 0.12228 0.12452 0.12959 Eigenvalues --- 0.13233 0.13586 0.14047 0.14369 0.14478 Eigenvalues --- 0.14722 0.15054 0.15416 0.15696 0.15940 Eigenvalues --- 0.16012 0.16034 0.16151 0.16554 0.16736 Eigenvalues --- 0.17026 0.18360 0.18861 0.19427 0.19663 Eigenvalues --- 0.19955 0.21669 0.22065 0.22737 0.24709 Eigenvalues --- 0.28812 0.31849 0.32903 0.33453 0.33594 Eigenvalues --- 0.33735 0.33770 0.33894 0.33941 0.34009 Eigenvalues --- 0.34052 0.34096 0.34168 0.34383 0.34466 Eigenvalues --- 0.34674 0.35107 0.35136 0.35140 0.35162 Eigenvalues --- 0.35229 0.35542 0.35919 0.39876 0.41464 Eigenvalues --- 0.41897 0.45402 0.46193 0.48243 0.60242 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.45417424D-05 EMin= 2.19894976D-04 Quartic linear search produced a step of -0.01469. Iteration 1 RMS(Cart)= 0.01157817 RMS(Int)= 0.00003294 Iteration 2 RMS(Cart)= 0.00006311 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52778 0.00010 0.00000 0.00021 0.00021 2.52799 R2 2.84108 0.00001 0.00000 0.00003 0.00003 2.84110 R3 2.05768 0.00030 0.00000 0.00027 0.00027 2.05796 R4 2.87086 -0.00028 -0.00001 -0.00002 -0.00003 2.87083 R5 2.06789 0.00000 0.00001 -0.00005 -0.00004 2.06785 R6 2.08550 -0.00003 0.00001 -0.00009 -0.00008 2.08542 R7 2.92489 0.00003 -0.00001 -0.00025 -0.00026 2.92463 R8 3.63989 -0.00022 0.00001 -0.00055 -0.00054 3.63935 R9 2.07495 0.00001 0.00000 -0.00001 -0.00001 2.07494 R10 2.06740 0.00002 0.00000 0.00018 0.00018 2.06757 R11 2.07312 0.00000 0.00000 0.00003 0.00003 2.07315 R12 3.57590 0.00000 0.00000 0.00001 0.00002 3.57592 R13 3.58922 -0.00002 0.00002 0.00002 0.00003 3.58926 R14 3.58741 0.00001 -0.00001 0.00001 0.00000 3.58741 R15 2.07190 0.00001 0.00000 0.00001 0.00001 2.07191 R16 2.07071 -0.00001 0.00000 -0.00002 -0.00002 2.07069 R17 2.07139 -0.00001 0.00000 -0.00007 -0.00006 2.07133 R18 2.07248 -0.00001 0.00000 -0.00003 -0.00003 2.07245 R19 2.07226 -0.00003 0.00000 -0.00008 -0.00008 2.07218 R20 2.06987 0.00006 0.00000 -0.00020 -0.00020 2.06967 R21 2.66213 -0.00001 0.00000 -0.00002 -0.00002 2.66211 R22 2.65747 0.00000 0.00000 0.00005 0.00005 2.65753 R23 2.63659 -0.00002 0.00000 -0.00002 -0.00002 2.63657 R24 2.05797 0.00000 0.00000 -0.00003 -0.00003 2.05795 R25 2.63920 0.00002 0.00000 0.00002 0.00002 2.63922 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63634 -0.00003 0.00000 -0.00004 -0.00004 2.63630 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63995 0.00000 0.00000 -0.00001 -0.00001 2.63994 R30 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R31 2.05509 0.00000 0.00000 -0.00001 -0.00001 2.05508 R32 2.07641 0.00000 0.00000 0.00001 0.00001 2.07642 R33 2.07669 -0.00001 0.00000 -0.00004 -0.00004 2.07665 R34 2.07036 0.00000 0.00000 0.00001 0.00001 2.07037 A1 2.17160 0.00010 0.00001 0.00007 0.00007 2.17167 A2 2.09372 -0.00015 0.00001 -0.00015 -0.00014 2.09358 A3 2.01753 0.00005 -0.00001 0.00010 0.00009 2.01762 A4 2.25315 -0.00076 0.00003 -0.00116 -0.00114 2.25201 A5 2.03580 0.00038 -0.00002 0.00043 0.00041 2.03621 A6 1.99420 0.00038 -0.00003 0.00079 0.00076 1.99496 A7 1.88440 0.00013 -0.00007 0.00087 0.00081 1.88521 A8 1.91013 0.00040 0.00016 0.00018 0.00034 1.91047 A9 2.03479 -0.00084 -0.00012 -0.00164 -0.00176 2.03303 A10 1.85478 0.00015 0.00052 -0.00153 -0.00102 1.85376 A11 1.85134 -0.00023 -0.00057 0.00030 -0.00027 1.85106 A12 1.91898 0.00044 0.00011 0.00177 0.00188 1.92086 A13 1.93289 -0.00001 0.00000 0.00008 0.00008 1.93297 A14 1.95260 0.00002 0.00000 -0.00007 -0.00007 1.95253 A15 1.94435 -0.00001 -0.00001 0.00000 -0.00001 1.94434 A16 1.87988 0.00000 0.00001 0.00002 0.00003 1.87991 A17 1.86919 0.00001 0.00000 0.00015 0.00015 1.86934 A18 1.88145 -0.00001 0.00000 -0.00017 -0.00017 1.88127 A19 1.92300 0.00009 0.00006 0.00034 0.00040 1.92340 A20 1.97260 -0.00032 -0.00013 -0.00188 -0.00201 1.97060 A21 1.87239 0.00013 0.00004 0.00075 0.00079 1.87318 A22 1.91172 0.00005 0.00008 0.00004 0.00012 1.91184 A23 1.92155 -0.00012 -0.00001 -0.00068 -0.00070 1.92085 A24 1.86104 0.00017 -0.00004 0.00146 0.00142 1.86247 A25 1.94476 0.00001 0.00001 -0.00022 -0.00021 1.94455 A26 1.92126 -0.00001 0.00002 0.00011 0.00013 1.92139 A27 1.95918 -0.00001 -0.00003 0.00006 0.00002 1.95920 A28 1.88024 0.00000 0.00001 0.00003 0.00004 1.88028 A29 1.88018 0.00001 0.00001 0.00009 0.00010 1.88028 A30 1.87502 0.00001 -0.00002 -0.00006 -0.00008 1.87494 A31 1.91060 0.00002 0.00002 0.00068 0.00071 1.91131 A32 1.95431 -0.00001 -0.00008 -0.00019 -0.00027 1.95405 A33 1.96662 -0.00010 0.00009 -0.00071 -0.00062 1.96600 A34 1.87308 0.00001 -0.00001 0.00013 0.00013 1.87321 A35 1.87476 0.00009 0.00001 0.00069 0.00070 1.87546 A36 1.88045 0.00000 -0.00004 -0.00055 -0.00058 1.87987 A37 2.10255 0.00000 0.00000 0.00001 0.00002 2.10257 A38 2.13456 0.00001 0.00000 0.00007 0.00007 2.13463 A39 2.04601 -0.00001 0.00000 -0.00007 -0.00007 2.04593 A40 2.12266 0.00000 0.00000 0.00000 0.00000 2.12266 A41 2.09179 0.00001 0.00000 0.00005 0.00005 2.09184 A42 2.06874 -0.00001 0.00000 -0.00005 -0.00005 2.06869 A43 2.09371 0.00001 0.00000 0.00005 0.00005 2.09376 A44 2.09397 -0.00001 0.00000 -0.00008 -0.00008 2.09389 A45 2.09550 0.00000 0.00000 0.00003 0.00003 2.09553 A46 2.08741 -0.00001 0.00000 -0.00002 -0.00002 2.08739 A47 2.09744 0.00001 0.00000 0.00007 0.00007 2.09751 A48 2.09834 0.00000 0.00000 -0.00005 -0.00005 2.09829 A49 2.09513 -0.00001 0.00000 -0.00004 -0.00004 2.09509 A50 2.09545 0.00001 0.00000 0.00008 0.00008 2.09554 A51 2.09260 0.00000 0.00000 -0.00004 -0.00004 2.09256 A52 2.12145 0.00001 0.00000 0.00008 0.00009 2.12154 A53 2.08977 0.00000 0.00000 -0.00002 -0.00002 2.08975 A54 2.07197 -0.00001 0.00000 -0.00006 -0.00007 2.07190 A55 1.94497 -0.00001 0.00000 -0.00008 -0.00008 1.94489 A56 1.94444 -0.00001 0.00000 0.00006 0.00006 1.94450 A57 1.94577 -0.00002 -0.00001 -0.00007 -0.00007 1.94570 A58 1.85801 0.00002 0.00001 0.00010 0.00010 1.85812 A59 1.88385 0.00001 0.00000 -0.00006 -0.00006 1.88379 A60 1.88299 0.00001 0.00000 0.00006 0.00006 1.88304 D1 3.11575 -0.00021 -0.00042 0.00275 0.00233 3.11808 D2 -0.01610 0.00014 0.00039 -0.00409 -0.00370 -0.01981 D3 0.00351 -0.00026 -0.00057 0.00195 0.00138 0.00489 D4 -3.12834 0.00009 0.00024 -0.00490 -0.00466 -3.13300 D5 2.13345 -0.00003 -0.00004 -0.00009 -0.00013 2.13332 D6 -2.07732 -0.00002 -0.00003 0.00002 -0.00001 -2.07733 D7 0.02733 -0.00002 -0.00004 0.00009 0.00005 0.02738 D8 -1.03634 0.00001 0.00010 0.00068 0.00078 -1.03556 D9 1.03608 0.00003 0.00011 0.00079 0.00090 1.03698 D10 3.14073 0.00003 0.00010 0.00086 0.00096 -3.14149 D11 -1.39627 0.00094 0.00000 0.00000 0.00000 -1.39627 D12 2.87513 0.00049 -0.00066 0.00125 0.00059 2.87572 D13 0.68407 0.00020 -0.00086 -0.00003 -0.00089 0.68318 D14 1.73578 0.00059 -0.00079 0.00671 0.00592 1.74170 D15 -0.27601 0.00014 -0.00145 0.00796 0.00651 -0.26950 D16 -2.46707 -0.00015 -0.00165 0.00668 0.00503 -2.46204 D17 0.95151 0.00030 -0.00002 0.00253 0.00251 0.95402 D18 3.04892 0.00031 -0.00001 0.00256 0.00255 3.05147 D19 -1.12693 0.00030 -0.00002 0.00229 0.00227 -1.12466 D20 -1.07914 -0.00014 -0.00032 0.00225 0.00193 -1.07721 D21 1.01826 -0.00013 -0.00030 0.00228 0.00198 1.02024 D22 3.12560 -0.00014 -0.00031 0.00201 0.00170 3.12730 D23 -3.07544 -0.00017 0.00002 0.00186 0.00188 -3.07356 D24 -0.97804 -0.00016 0.00004 0.00189 0.00193 -0.97612 D25 1.12930 -0.00016 0.00003 0.00161 0.00165 1.13094 D26 1.00633 0.00030 -0.00031 0.00687 0.00656 1.01289 D27 -1.13874 0.00039 -0.00036 0.00789 0.00753 -1.13121 D28 3.09809 0.00029 -0.00026 0.00669 0.00642 3.10451 D29 3.10441 -0.00023 -0.00087 0.00718 0.00630 3.11071 D30 0.95934 -0.00013 -0.00093 0.00820 0.00727 0.96661 D31 -1.08702 -0.00024 -0.00083 0.00700 0.00616 -1.08086 D32 -1.18027 0.00004 -0.00052 0.00639 0.00587 -1.17440 D33 2.95784 0.00014 -0.00058 0.00742 0.00684 2.96469 D34 0.91148 0.00003 -0.00048 0.00621 0.00573 0.91722 D35 -3.13818 0.00016 0.00001 0.00139 0.00140 -3.13677 D36 -1.05327 0.00015 0.00005 0.00136 0.00141 -1.05186 D37 1.03442 0.00015 0.00002 0.00139 0.00141 1.03582 D38 -0.95784 -0.00015 -0.00005 -0.00072 -0.00078 -0.95862 D39 1.12707 -0.00015 -0.00002 -0.00076 -0.00077 1.12629 D40 -3.06843 -0.00016 -0.00005 -0.00073 -0.00077 -3.06920 D41 1.08326 0.00001 -0.00006 0.00068 0.00062 1.08388 D42 -3.11501 0.00001 -0.00003 0.00065 0.00062 -3.11439 D43 -1.02733 0.00000 -0.00006 0.00068 0.00062 -1.02671 D44 -2.90303 -0.00006 -0.00027 -0.00137 -0.00164 -2.90467 D45 -0.82800 -0.00004 -0.00032 -0.00087 -0.00119 -0.82919 D46 1.29522 -0.00012 -0.00036 -0.00224 -0.00261 1.29261 D47 1.22883 0.00001 -0.00032 -0.00053 -0.00085 1.22799 D48 -2.97932 0.00003 -0.00036 -0.00003 -0.00039 -2.97972 D49 -0.85610 -0.00005 -0.00041 -0.00140 -0.00181 -0.85791 D50 -0.85001 0.00003 -0.00032 -0.00058 -0.00090 -0.85090 D51 1.22502 0.00005 -0.00037 -0.00008 -0.00045 1.22458 D52 -2.93494 -0.00003 -0.00041 -0.00145 -0.00186 -2.93680 D53 1.08740 -0.00010 -0.00019 0.01371 0.01353 1.10093 D54 -2.06662 -0.00010 -0.00021 0.01536 0.01514 -2.05148 D55 -3.10310 0.00002 -0.00010 0.01418 0.01409 -3.08901 D56 0.02606 0.00002 -0.00012 0.01583 0.01571 0.04177 D57 -1.03067 0.00011 -0.00003 0.01472 0.01468 -1.01598 D58 2.09850 0.00011 -0.00006 0.01636 0.01630 2.11480 D59 3.13089 0.00000 -0.00002 0.00168 0.00166 3.13255 D60 -0.00975 0.00000 -0.00003 0.00222 0.00219 -0.00756 D61 0.00111 0.00000 0.00000 0.00012 0.00012 0.00123 D62 -3.13953 0.00000 0.00000 0.00065 0.00065 -3.13888 D63 -3.12853 0.00000 0.00003 -0.00175 -0.00173 -3.13026 D64 0.01184 0.00000 0.00003 -0.00209 -0.00206 0.00978 D65 0.00101 0.00000 0.00000 -0.00016 -0.00016 0.00086 D66 3.14138 0.00000 0.00000 -0.00049 -0.00049 3.14089 D67 -0.00230 0.00000 0.00000 -0.00003 -0.00004 -0.00234 D68 3.14075 0.00000 0.00000 0.00016 0.00016 3.14091 D69 3.13835 0.00000 0.00000 -0.00056 -0.00056 3.13779 D70 -0.00178 0.00000 0.00000 -0.00036 -0.00036 -0.00214 D71 0.00135 0.00000 0.00000 -0.00002 -0.00002 0.00133 D72 -3.14020 0.00000 0.00000 0.00009 0.00010 -3.14011 D73 3.14148 0.00000 0.00000 -0.00022 -0.00022 3.14126 D74 -0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00017 D75 0.00073 0.00000 0.00000 -0.00002 -0.00001 0.00072 D76 -3.14148 0.00000 0.00000 0.00025 0.00025 -3.14123 D77 -3.14090 0.00000 0.00000 -0.00013 -0.00013 -3.14103 D78 0.00007 0.00000 0.00000 0.00013 0.00013 0.00020 D79 -0.00194 0.00000 0.00000 0.00011 0.00011 -0.00184 D80 3.14086 0.00000 0.00000 0.00044 0.00044 3.14130 D81 3.14027 0.00000 0.00000 -0.00015 -0.00016 3.14011 D82 -0.00011 0.00000 0.00000 0.00018 0.00018 0.00007 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.053761 0.001800 NO RMS Displacement 0.011584 0.001200 NO Predicted change in Energy=-7.320725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388290 0.686506 0.338974 2 6 0 0.456318 -0.163919 0.933113 3 6 0 1.545133 0.124705 1.952465 4 1 0 2.427287 0.506874 1.410620 5 6 0 1.988798 -1.198376 2.621667 6 1 0 2.291596 -1.934471 1.865287 7 1 0 2.835453 -1.048963 3.298376 8 1 0 1.172325 -1.647687 3.200491 9 14 0 1.135138 1.440303 3.297843 10 6 0 -0.404675 0.923936 4.268988 11 1 0 -0.659157 1.662580 5.038246 12 1 0 -1.263317 0.835727 3.593970 13 1 0 -0.276713 -0.044760 4.765663 14 6 0 0.878594 3.179018 2.577707 15 1 0 0.890901 3.916920 3.388928 16 1 0 1.674266 3.453188 1.874740 17 1 0 -0.078115 3.281799 2.054581 18 6 0 2.632577 1.546212 4.459862 19 6 0 3.883909 1.974936 3.975224 20 6 0 4.997525 2.071901 4.810131 21 6 0 4.886054 1.742405 6.162736 22 6 0 3.658058 1.316023 6.669139 23 6 0 2.548999 1.219631 5.825162 24 1 0 1.602352 0.884631 6.242646 25 1 0 3.562623 1.057895 7.721079 26 1 0 5.751146 1.818004 6.816699 27 1 0 5.950919 2.405380 4.407473 28 1 0 3.996332 2.241125 2.925241 29 6 0 -1.415078 0.288679 -0.684644 30 1 0 -2.428762 0.569041 -0.366535 31 1 0 -1.239749 0.792321 -1.645490 32 1 0 -1.404689 -0.792036 -0.864295 33 1 0 -0.340928 1.749828 0.569364 34 1 0 0.367044 -1.218728 0.655963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337754 0.000000 3 C 2.580135 1.519177 0.000000 4 H 3.017973 2.136046 1.103559 0.000000 5 C 3.796579 2.503959 1.547648 2.137004 0.000000 6 H 4.047338 2.715152 2.192034 2.487026 1.098013 7 H 4.707699 3.469590 2.203156 2.480091 1.094113 8 H 4.009022 2.802719 2.199530 3.069316 1.097062 9 Si 3.412323 2.937052 1.925860 2.470334 2.854571 10 C 3.937214 3.612866 3.131581 4.045271 3.598137 11 H 4.807207 4.629525 4.092188 4.901169 4.586566 12 H 3.373861 3.322138 3.329788 4.300665 3.957171 13 H 4.488070 3.903841 3.355879 4.344217 3.325671 14 C 3.581833 3.749431 3.188107 3.301650 4.516200 15 H 4.623215 4.782587 4.107595 4.231146 5.287752 16 H 3.777200 3.931097 3.331893 3.076233 4.721639 17 H 3.126510 3.662825 3.551423 3.793670 4.966456 18 C 5.181355 4.483147 3.080626 3.228040 3.365438 19 C 5.756218 5.057422 3.603440 3.294563 3.936175 20 C 7.135654 6.375949 4.886393 4.540056 4.953436 21 C 7.927788 7.113760 5.612939 5.491327 5.438884 22 C 7.539244 6.733748 5.303839 5.460910 5.048828 23 C 6.245810 5.497788 4.147818 4.473368 4.052526 24 H 6.233398 5.532088 4.357341 4.916472 4.195206 25 H 8.381116 7.564287 6.182072 6.435410 5.794108 26 H 8.996326 8.159645 6.649705 6.480185 6.391565 27 H 7.726110 6.990216 5.535295 5.000144 5.645757 28 H 5.322642 4.720647 3.381405 2.786325 3.994061 29 C 1.503448 2.514778 3.967882 4.381953 4.972866 30 H 2.162191 3.248077 4.622450 5.171398 5.618537 31 H 2.162008 3.231135 4.598539 4.782095 5.709205 32 H 2.160327 2.662434 4.180431 4.641815 4.881885 33 H 1.089025 2.104838 2.848020 3.148914 4.281528 34 H 2.073868 1.094260 2.207628 2.791381 2.548429 6 7 8 9 10 6 H 0.000000 7 H 1.770211 0.000000 8 H 1.765724 1.770324 0.000000 9 Si 3.844309 3.014550 3.089748 0.000000 10 C 4.606316 3.915718 3.200291 1.892295 0.000000 11 H 5.631464 4.753095 4.205894 2.509562 1.096409 12 H 4.826982 4.520990 3.500647 2.491142 1.095763 13 H 4.310383 3.584262 2.668118 2.520561 1.096098 14 C 5.352746 4.714285 4.875574 1.899353 3.097193 15 H 6.206626 5.333805 5.574905 2.490297 3.378014 16 H 5.422919 4.862556 5.294194 2.523408 4.056049 17 H 5.732438 5.365762 5.213113 2.531560 3.251117 18 C 4.354680 2.850463 3.730863 1.898375 3.106212 19 C 4.719190 3.271291 4.590893 2.881044 4.425251 20 C 5.660846 4.086533 5.573010 4.195708 5.549272 21 C 6.222435 4.494581 5.836043 4.729508 5.678730 22 C 5.959020 4.199034 5.195572 4.212624 4.735003 23 C 5.069046 3.407818 4.123790 2.904314 3.351612 24 H 5.252015 3.732030 3.981491 3.032973 2.815142 25 H 6.697765 4.952568 5.785276 5.060033 5.260639 26 H 7.110980 5.394382 6.786279 5.816574 6.721928 27 H 6.219940 4.782124 6.381154 5.035315 6.527437 28 H 4.633058 3.508782 4.813901 2.994425 4.786387 29 C 5.018365 5.976684 5.053558 4.867242 5.095384 30 H 5.790543 6.615245 5.532214 5.185379 5.070598 31 H 5.677266 6.666289 5.937615 5.522365 5.974590 32 H 4.734798 5.947491 4.888316 5.362598 5.504107 33 H 4.709954 5.036877 4.555862 3.117560 3.791224 34 H 2.382992 3.619973 2.703165 3.826218 4.270891 11 12 13 14 15 11 H 0.000000 12 H 1.770488 0.000000 13 H 1.770755 1.766779 0.000000 14 C 3.273914 3.333404 4.063819 0.000000 15 H 3.194523 3.765163 4.353577 1.096691 0.000000 16 H 4.319595 4.293745 4.939574 1.096552 1.766769 17 H 3.444087 3.123731 4.295975 1.095224 1.767159 18 C 3.344186 4.053707 3.329965 3.047133 3.130590 19 C 4.676219 5.285554 4.691986 3.526299 3.615679 20 C 5.676058 6.496562 5.683293 4.814044 4.721046 21 C 5.658641 6.725725 5.639143 5.565611 5.327642 22 C 4.627987 5.822995 4.577922 5.285451 5.018128 23 C 3.332823 4.433887 3.271983 4.144324 3.994984 24 H 2.677725 3.902555 2.564397 4.384042 4.224293 25 H 5.038518 6.353903 4.968987 6.177172 5.837779 26 H 6.654250 7.781615 6.634133 6.600241 6.306905 27 H 6.681522 7.427705 6.701857 5.447481 5.378287 28 H 5.145200 5.485093 5.183757 3.274250 3.559072 29 C 5.933842 4.316113 5.577894 4.925233 5.922471 30 H 5.791285 4.137026 5.598886 5.139955 6.027600 31 H 6.765113 5.239693 6.536897 5.293305 6.296677 32 H 6.435911 4.748234 5.790266 5.729749 6.747882 33 H 4.481047 3.291599 4.564383 2.750138 3.763460 34 H 5.344102 3.938369 4.322298 4.826484 5.841096 16 17 18 19 20 16 H 0.000000 17 H 1.769902 0.000000 18 C 3.352279 4.018145 0.000000 19 C 3.388183 4.592863 1.408726 0.000000 20 C 4.644193 5.900766 2.447860 1.395211 0.000000 21 C 5.623990 6.624926 2.831330 2.417348 1.396615 22 C 5.611521 6.254391 2.446529 2.782508 2.412765 23 C 4.621663 5.037018 1.406302 2.403069 2.784229 24 H 5.067668 5.109822 2.162724 3.396391 3.871552 25 H 6.594164 7.092949 3.426219 3.869835 3.400113 26 H 6.611939 7.668165 3.918421 3.403701 2.158407 27 H 5.079606 6.530962 3.428165 2.155146 1.087337 28 H 2.822169 4.294434 2.167440 1.089018 2.140990 29 C 5.109658 4.271954 6.665646 7.255143 8.630986 30 H 5.493310 4.329712 7.061595 7.789559 9.176394 31 H 5.288072 4.608407 7.269015 7.696939 9.067301 32 H 5.916435 5.184185 7.079094 7.684162 9.021619 33 H 2.943883 2.149855 4.900935 5.431372 6.825461 34 H 5.002104 4.733820 5.219883 5.795284 7.037521 21 22 23 24 25 21 C 0.000000 22 C 1.395070 0.000000 23 C 2.418486 1.396996 0.000000 24 H 3.394829 2.143344 1.087501 0.000000 25 H 2.156028 1.087343 2.155943 2.461391 0.000000 26 H 1.087091 2.157493 3.405134 4.291062 2.487027 27 H 2.157411 3.399860 3.871551 4.958889 4.301123 28 H 3.394363 3.871307 3.398201 4.310035 4.958649 29 C 9.418290 8.992790 7.678422 7.579406 9.799254 30 H 9.874953 9.333170 7.971104 7.747952 10.076963 31 H 9.969780 9.664152 8.387362 8.385031 10.529289 32 H 9.766064 9.318152 8.026662 7.896970 10.089851 33 H 7.655534 7.306663 6.021313 6.058963 8.177011 34 H 7.714551 7.308489 6.117773 6.095993 8.081497 26 27 28 29 30 26 H 0.000000 27 H 2.487829 0.000000 28 H 4.289738 2.458537 0.000000 29 C 10.486360 9.201522 6.791662 0.000000 30 H 10.957630 9.817452 7.410364 1.098795 0.000000 31 H 11.024213 9.536563 7.099800 1.098918 1.760492 32 H 10.817392 9.597916 7.261658 1.095595 1.774548 33 H 8.726237 7.399201 4.960177 2.204833 2.574726 34 H 8.727254 7.641181 5.503811 2.691741 3.472486 31 32 33 34 31 H 0.000000 32 H 1.774164 0.000000 33 H 2.574932 3.106129 0.000000 34 H 3.452940 2.373245 3.053040 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743550 0.3032573 0.2975397 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4190485932 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001065 -0.000427 -0.000142 Rot= 1.000000 -0.000107 -0.000057 -0.000266 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937321060 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805646 0.000187386 -0.000923324 2 6 -0.001369993 -0.000009726 0.001515478 3 6 0.000982754 -0.001363503 -0.000738984 4 1 -0.000447766 0.001203025 0.000110282 5 6 0.000005234 -0.000041022 0.000054770 6 1 0.000003326 0.000010916 -0.000010230 7 1 0.000000742 0.000004530 -0.000001441 8 1 0.000007541 -0.000009989 0.000003086 9 14 0.000060093 0.000010424 0.000020011 10 6 -0.000022755 -0.000005252 -0.000029912 11 1 -0.000001096 -0.000011833 0.000002585 12 1 0.000002336 -0.000009173 -0.000006026 13 1 0.000005651 -0.000016847 0.000003010 14 6 -0.000022815 0.000021277 0.000018266 15 1 -0.000007229 -0.000007179 0.000005686 16 1 -0.000006036 -0.000005391 -0.000005834 17 1 -0.000032948 -0.000023406 -0.000005885 18 6 -0.000017992 0.000008991 -0.000006210 19 6 -0.000000175 0.000004814 0.000012522 20 6 -0.000015230 0.000009604 -0.000007824 21 6 0.000006940 -0.000003541 -0.000000149 22 6 -0.000000422 0.000002614 -0.000000179 23 6 -0.000003402 -0.000003298 -0.000006448 24 1 0.000003667 -0.000010966 -0.000001394 25 1 -0.000000410 -0.000003832 -0.000000632 26 1 -0.000001534 0.000004114 -0.000002857 27 1 -0.000000908 0.000010465 0.000005978 28 1 0.000004039 0.000005929 -0.000003195 29 6 -0.000027107 0.000009551 -0.000008388 30 1 0.000008312 -0.000005732 0.000003458 31 1 0.000010753 -0.000004254 0.000001767 32 1 0.000008900 -0.000001043 -0.000003317 33 1 0.000035942 0.000033960 0.000009124 34 1 0.000025941 0.000008386 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515478 RMS 0.000324821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004179 RMS 0.000122763 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.21D-06 DEPred=-7.32D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.2406D+00 1.3340D-01 Trust test= 1.12D+00 RLast= 4.45D-02 DXMaxT set to 7.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00021 0.00055 0.00117 0.00193 0.00253 Eigenvalues --- 0.00315 0.00943 0.01194 0.01986 0.02035 Eigenvalues --- 0.02077 0.02137 0.02174 0.02431 0.02516 Eigenvalues --- 0.02634 0.02695 0.02730 0.02839 0.02967 Eigenvalues --- 0.03306 0.03585 0.03914 0.04004 0.04528 Eigenvalues --- 0.05003 0.05061 0.05193 0.05263 0.05430 Eigenvalues --- 0.07009 0.07104 0.08098 0.08900 0.11604 Eigenvalues --- 0.11797 0.12225 0.12304 0.12439 0.13004 Eigenvalues --- 0.13266 0.13570 0.14047 0.14382 0.14478 Eigenvalues --- 0.14736 0.15067 0.15381 0.15715 0.15970 Eigenvalues --- 0.16023 0.16038 0.16153 0.16577 0.16737 Eigenvalues --- 0.17038 0.18388 0.18856 0.19451 0.19661 Eigenvalues --- 0.20001 0.21671 0.22064 0.22730 0.24457 Eigenvalues --- 0.28176 0.31837 0.32662 0.33405 0.33589 Eigenvalues --- 0.33729 0.33764 0.33885 0.33937 0.34012 Eigenvalues --- 0.34039 0.34098 0.34167 0.34384 0.34444 Eigenvalues --- 0.34673 0.35098 0.35136 0.35140 0.35148 Eigenvalues --- 0.35220 0.35527 0.35879 0.38430 0.41463 Eigenvalues --- 0.41897 0.45399 0.46195 0.48242 0.60241 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.00345976D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13329 -0.13329 Iteration 1 RMS(Cart)= 0.01615695 RMS(Int)= 0.00005793 Iteration 2 RMS(Cart)= 0.00010233 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52799 0.00002 0.00003 0.00005 0.00008 2.52807 R2 2.84110 0.00000 0.00000 0.00004 0.00004 2.84114 R3 2.05796 0.00004 0.00004 0.00000 0.00004 2.05800 R4 2.87083 -0.00008 0.00000 -0.00027 -0.00027 2.87056 R5 2.06785 -0.00001 -0.00001 -0.00003 -0.00003 2.06782 R6 2.08542 0.00000 -0.00001 -0.00004 -0.00005 2.08538 R7 2.92463 0.00006 -0.00003 0.00035 0.00031 2.92494 R8 3.63935 -0.00003 -0.00007 -0.00027 -0.00034 3.63901 R9 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 R10 2.06757 0.00000 0.00002 0.00005 0.00007 2.06764 R11 2.07315 0.00001 0.00000 0.00002 0.00002 2.07317 R12 3.57592 0.00000 0.00000 0.00007 0.00008 3.57599 R13 3.58926 0.00000 0.00000 0.00010 0.00010 3.58936 R14 3.58741 -0.00002 0.00000 -0.00016 -0.00016 3.58725 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07192 R16 2.07069 0.00000 0.00000 0.00008 0.00007 2.07076 R17 2.07133 0.00001 -0.00001 -0.00001 -0.00002 2.07130 R18 2.07245 0.00000 0.00000 -0.00004 -0.00004 2.07241 R19 2.07218 0.00001 -0.00001 0.00000 -0.00001 2.07217 R20 2.06967 0.00003 -0.00003 0.00007 0.00004 2.06972 R21 2.66211 0.00001 0.00000 0.00001 0.00001 2.66212 R22 2.65753 -0.00001 0.00001 -0.00001 0.00000 2.65752 R23 2.63657 -0.00001 0.00000 -0.00002 -0.00002 2.63654 R24 2.05795 0.00001 0.00000 0.00000 -0.00001 2.05794 R25 2.63922 0.00000 0.00000 -0.00004 -0.00003 2.63918 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63630 0.00000 -0.00001 0.00004 0.00003 2.63633 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63994 0.00000 0.00000 -0.00002 -0.00002 2.63992 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05508 0.00000 0.00000 0.00001 0.00001 2.05509 R32 2.07642 -0.00001 0.00000 -0.00002 -0.00002 2.07640 R33 2.07665 0.00000 0.00000 -0.00001 -0.00002 2.07664 R34 2.07037 0.00000 0.00000 0.00001 0.00002 2.07039 A1 2.17167 0.00002 0.00001 0.00003 0.00004 2.17171 A2 2.09358 -0.00004 -0.00002 -0.00012 -0.00014 2.09344 A3 2.01762 0.00002 0.00001 0.00006 0.00008 2.01770 A4 2.25201 -0.00012 -0.00015 -0.00028 -0.00044 2.25157 A5 2.03621 0.00007 0.00005 0.00019 0.00025 2.03646 A6 1.99496 0.00005 0.00010 0.00009 0.00019 1.99515 A7 1.88521 0.00000 0.00011 0.00027 0.00038 1.88559 A8 1.91047 0.00019 0.00005 0.00011 0.00016 1.91062 A9 2.03303 -0.00019 -0.00023 0.00085 0.00062 2.03364 A10 1.85376 0.00035 -0.00014 -0.00027 -0.00041 1.85335 A11 1.85106 -0.00029 -0.00004 0.00029 0.00025 1.85131 A12 1.92086 -0.00002 0.00025 -0.00129 -0.00104 1.91982 A13 1.93297 -0.00001 0.00001 -0.00007 -0.00006 1.93291 A14 1.95253 0.00000 -0.00001 -0.00006 -0.00007 1.95246 A15 1.94434 0.00001 0.00000 0.00004 0.00003 1.94438 A16 1.87991 0.00001 0.00000 -0.00002 -0.00002 1.87989 A17 1.86934 0.00000 0.00002 0.00002 0.00004 1.86938 A18 1.88127 -0.00001 -0.00002 0.00010 0.00008 1.88135 A19 1.92340 -0.00002 0.00005 -0.00080 -0.00075 1.92266 A20 1.97060 0.00001 -0.00027 0.00131 0.00104 1.97164 A21 1.87318 0.00000 0.00011 -0.00087 -0.00076 1.87242 A22 1.91184 -0.00002 0.00002 -0.00102 -0.00100 1.91084 A23 1.92085 0.00003 -0.00009 0.00064 0.00054 1.92140 A24 1.86247 0.00001 0.00019 0.00082 0.00101 1.86347 A25 1.94455 0.00000 -0.00003 -0.00002 -0.00004 1.94450 A26 1.92139 -0.00001 0.00002 -0.00039 -0.00037 1.92102 A27 1.95920 0.00000 0.00000 0.00049 0.00049 1.95969 A28 1.88028 0.00000 0.00001 -0.00002 -0.00001 1.88027 A29 1.88028 0.00000 0.00001 -0.00008 -0.00007 1.88021 A30 1.87494 0.00000 -0.00001 0.00000 -0.00001 1.87493 A31 1.91131 0.00000 0.00009 -0.00004 0.00006 1.91136 A32 1.95405 0.00000 -0.00004 0.00129 0.00125 1.95529 A33 1.96600 -0.00003 -0.00008 -0.00142 -0.00151 1.96449 A34 1.87321 0.00001 0.00002 0.00026 0.00028 1.87349 A35 1.87546 0.00001 0.00009 -0.00010 0.00000 1.87546 A36 1.87987 0.00001 -0.00008 0.00004 -0.00004 1.87983 A37 2.10257 -0.00001 0.00000 -0.00025 -0.00025 2.10233 A38 2.13463 0.00001 0.00001 0.00017 0.00018 2.13481 A39 2.04593 0.00000 -0.00001 0.00009 0.00008 2.04601 A40 2.12266 0.00000 0.00000 -0.00006 -0.00006 2.12260 A41 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A42 2.06869 -0.00001 -0.00001 0.00006 0.00005 2.06874 A43 2.09376 0.00000 0.00001 0.00000 0.00000 2.09376 A44 2.09389 0.00000 -0.00001 0.00009 0.00008 2.09397 A45 2.09553 -0.00001 0.00000 -0.00008 -0.00008 2.09546 A46 2.08739 0.00000 0.00000 0.00005 0.00005 2.08744 A47 2.09751 0.00000 0.00001 -0.00004 -0.00003 2.09747 A48 2.09829 0.00000 -0.00001 -0.00001 -0.00002 2.09827 A49 2.09509 0.00000 -0.00001 -0.00003 -0.00003 2.09506 A50 2.09554 0.00000 0.00001 -0.00003 -0.00002 2.09552 A51 2.09256 0.00000 -0.00001 0.00005 0.00005 2.09261 A52 2.12154 0.00000 0.00001 -0.00005 -0.00004 2.12150 A53 2.08975 0.00000 0.00000 -0.00008 -0.00008 2.08967 A54 2.07190 0.00000 -0.00001 0.00012 0.00012 2.07202 A55 1.94489 0.00000 -0.00001 -0.00004 -0.00005 1.94484 A56 1.94450 -0.00001 0.00001 -0.00006 -0.00005 1.94445 A57 1.94570 0.00000 -0.00001 0.00003 0.00002 1.94572 A58 1.85812 0.00001 0.00001 0.00011 0.00012 1.85824 A59 1.88379 0.00000 -0.00001 0.00001 0.00000 1.88380 A60 1.88304 0.00000 0.00001 -0.00004 -0.00003 1.88301 D1 3.11808 -0.00025 0.00031 0.00063 0.00094 3.11903 D2 -0.01981 0.00026 -0.00049 -0.00049 -0.00098 -0.02079 D3 0.00489 -0.00024 0.00018 0.00176 0.00195 0.00683 D4 -3.13300 0.00027 -0.00062 0.00064 0.00002 -3.13298 D5 2.13332 0.00001 -0.00002 0.00108 0.00107 2.13439 D6 -2.07733 0.00001 0.00000 0.00115 0.00115 -2.07618 D7 0.02738 0.00000 0.00001 0.00108 0.00109 0.02847 D8 -1.03556 -0.00001 0.00010 0.00000 0.00010 -1.03546 D9 1.03698 0.00000 0.00012 0.00006 0.00018 1.03716 D10 -3.14149 -0.00001 0.00013 -0.00001 0.00012 -3.14137 D11 -1.39627 0.00100 0.00000 0.00000 0.00000 -1.39626 D12 2.87572 0.00049 0.00008 0.00012 0.00020 2.87592 D13 0.68318 0.00050 -0.00012 0.00113 0.00101 0.68419 D14 1.74170 0.00051 0.00079 0.00110 0.00189 1.74359 D15 -0.26950 0.00000 0.00087 0.00122 0.00209 -0.26742 D16 -2.46204 0.00000 0.00067 0.00223 0.00290 -2.45914 D17 0.95402 0.00013 0.00033 0.00178 0.00211 0.95613 D18 3.05147 0.00013 0.00034 0.00166 0.00200 3.05347 D19 -1.12466 0.00013 0.00030 0.00177 0.00207 -1.12259 D20 -1.07721 -0.00015 0.00026 0.00156 0.00181 -1.07539 D21 1.02024 -0.00015 0.00026 0.00144 0.00171 1.02195 D22 3.12730 -0.00015 0.00023 0.00155 0.00178 3.12908 D23 -3.07356 0.00002 0.00025 0.00199 0.00224 -3.07132 D24 -0.97612 0.00002 0.00026 0.00188 0.00214 -0.97398 D25 1.13094 0.00002 0.00022 0.00199 0.00221 1.13315 D26 1.01289 0.00015 0.00087 0.00968 0.01055 1.02344 D27 -1.13121 0.00018 0.00100 0.01066 0.01167 -1.11954 D28 3.10451 0.00016 0.00086 0.00947 0.01033 3.11484 D29 3.11071 -0.00020 0.00084 0.01076 0.01160 3.12231 D30 0.96661 -0.00016 0.00097 0.01175 0.01272 0.97933 D31 -1.08086 -0.00018 0.00082 0.01055 0.01138 -1.06948 D32 -1.17440 0.00005 0.00078 0.00997 0.01075 -1.16365 D33 2.96469 0.00008 0.00091 0.01096 0.01187 2.97655 D34 0.91722 0.00006 0.00076 0.00976 0.01053 0.92774 D35 -3.13677 0.00001 0.00019 0.00028 0.00046 -3.13631 D36 -1.05186 0.00001 0.00019 -0.00001 0.00018 -1.05168 D37 1.03582 0.00001 0.00019 0.00005 0.00024 1.03606 D38 -0.95862 -0.00001 -0.00010 0.00068 0.00057 -0.95804 D39 1.12629 -0.00001 -0.00010 0.00039 0.00029 1.12659 D40 -3.06920 -0.00001 -0.00010 0.00045 0.00035 -3.06885 D41 1.08388 0.00001 0.00008 0.00144 0.00152 1.08540 D42 -3.11439 0.00001 0.00008 0.00115 0.00124 -3.11316 D43 -1.02671 0.00001 0.00008 0.00121 0.00130 -1.02541 D44 -2.90467 -0.00002 -0.00022 0.01103 0.01081 -2.89386 D45 -0.82919 -0.00001 -0.00016 0.01214 0.01198 -0.81721 D46 1.29261 -0.00002 -0.00035 0.01209 0.01175 1.30436 D47 1.22799 0.00002 -0.00011 0.01190 0.01178 1.23977 D48 -2.97972 0.00003 -0.00005 0.01300 0.01295 -2.96676 D49 -0.85791 0.00002 -0.00024 0.01296 0.01272 -0.84519 D50 -0.85090 -0.00001 -0.00012 0.01122 0.01110 -0.83980 D51 1.22458 0.00000 -0.00006 0.01233 0.01227 1.23685 D52 -2.93680 -0.00001 -0.00025 0.01229 0.01204 -2.92476 D53 1.10093 0.00001 0.00180 0.01427 0.01607 1.11700 D54 -2.05148 0.00002 0.00202 0.01563 0.01765 -2.03382 D55 -3.08901 0.00000 0.00188 0.01315 0.01503 -3.07399 D56 0.04177 0.00000 0.00209 0.01451 0.01660 0.05837 D57 -1.01598 -0.00001 0.00196 0.01275 0.01471 -1.00128 D58 2.11480 0.00000 0.00217 0.01411 0.01628 2.13108 D59 3.13255 0.00000 0.00022 0.00141 0.00163 3.13418 D60 -0.00756 0.00000 0.00029 0.00169 0.00199 -0.00558 D61 0.00123 0.00000 0.00002 0.00011 0.00013 0.00136 D62 -3.13888 0.00000 0.00009 0.00040 0.00049 -3.13840 D63 -3.13026 -0.00001 -0.00023 -0.00150 -0.00173 -3.13198 D64 0.00978 0.00000 -0.00028 -0.00156 -0.00183 0.00795 D65 0.00086 0.00000 -0.00002 -0.00018 -0.00020 0.00066 D66 3.14089 0.00000 -0.00007 -0.00024 -0.00030 3.14059 D67 -0.00234 0.00000 0.00000 0.00005 0.00005 -0.00229 D68 3.14091 0.00000 0.00002 0.00006 0.00008 3.14099 D69 3.13779 0.00000 -0.00007 -0.00023 -0.00030 3.13749 D70 -0.00214 0.00000 -0.00005 -0.00022 -0.00027 -0.00241 D71 0.00133 0.00000 0.00000 -0.00016 -0.00016 0.00117 D72 -3.14011 0.00000 0.00001 -0.00005 -0.00004 -3.14015 D73 3.14126 0.00000 -0.00003 -0.00016 -0.00019 3.14107 D74 -0.00017 0.00000 -0.00001 -0.00006 -0.00007 -0.00025 D75 0.00072 0.00000 0.00000 0.00010 0.00009 0.00081 D76 -3.14123 0.00000 0.00003 0.00021 0.00024 -3.14099 D77 -3.14103 0.00000 -0.00002 -0.00001 -0.00003 -3.14106 D78 0.00020 0.00000 0.00002 0.00010 0.00012 0.00032 D79 -0.00184 0.00000 0.00001 0.00008 0.00009 -0.00175 D80 3.14130 0.00000 0.00006 0.00014 0.00019 3.14149 D81 3.14011 0.00000 -0.00002 -0.00003 -0.00006 3.14006 D82 0.00007 0.00000 0.00002 0.00002 0.00005 0.00011 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.061279 0.001800 NO RMS Displacement 0.016166 0.001200 NO Predicted change in Energy=-1.233271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377887 0.689607 0.333647 2 6 0 0.456637 -0.165829 0.934895 3 6 0 1.541247 0.117559 1.959968 4 1 0 2.429624 0.491822 1.422843 5 6 0 1.971550 -1.206973 2.635381 6 1 0 2.275677 -1.946439 1.882858 7 1 0 2.813904 -1.061302 3.318304 8 1 0 1.147853 -1.650057 3.208765 9 14 0 1.133236 1.438243 3.300704 10 6 0 -0.404788 0.924033 4.275898 11 1 0 -0.659029 1.665451 5.042566 12 1 0 -1.264071 0.832633 3.602059 13 1 0 -0.275716 -0.042626 4.776216 14 6 0 0.872536 3.174369 2.575691 15 1 0 0.897190 3.916034 3.383163 16 1 0 1.658781 3.443701 1.860367 17 1 0 -0.091196 3.276197 2.065381 18 6 0 2.633164 1.547990 4.459012 19 6 0 3.878682 1.993100 3.974154 20 6 0 4.994549 2.091444 4.805869 21 6 0 4.891245 1.746801 6.155325 22 6 0 3.669075 1.304147 6.661909 23 6 0 2.557690 1.206578 5.821150 24 1 0 1.615586 0.858944 6.238600 25 1 0 3.580021 1.034385 7.711484 26 1 0 5.758142 1.823392 6.806779 27 1 0 5.943364 2.437808 4.403266 28 1 0 3.984548 2.271547 2.926675 29 6 0 -1.402353 0.297033 -0.694347 30 1 0 -2.415272 0.587519 -0.383000 31 1 0 -1.217052 0.795491 -1.656016 32 1 0 -1.400521 -0.784402 -0.869966 33 1 0 -0.322445 1.753315 0.560528 34 1 0 0.359906 -1.220886 0.661283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337797 0.000000 3 C 2.579773 1.519033 0.000000 4 H 3.017877 2.136182 1.103535 0.000000 5 C 3.796689 2.504115 1.547814 2.136816 0.000000 6 H 4.048480 2.716268 2.192127 2.486047 1.097995 7 H 4.707588 3.469758 2.203281 2.480451 1.094150 8 H 4.008518 2.801999 2.199709 3.069218 1.097073 9 Si 3.412824 2.937326 1.925682 2.470363 2.853522 10 C 3.949306 3.618308 3.130652 4.044826 3.588797 11 H 4.817180 4.633709 4.091405 4.900977 4.578789 12 H 3.389439 3.327391 3.328303 4.302153 3.945086 13 H 4.503668 3.912450 3.355334 4.341614 3.314979 14 C 3.572725 3.744611 3.189103 3.309024 4.517472 15 H 4.619004 4.780137 4.107153 4.232781 5.287591 16 H 3.750190 3.915400 3.329708 3.082080 4.725171 17 H 3.125946 3.664105 3.557102 3.810529 4.967759 18 C 5.178985 4.482616 3.079552 3.221063 3.369449 19 C 5.750718 5.060480 3.610845 3.295875 3.958526 20 C 7.129445 6.377489 4.890877 4.536794 4.972836 21 C 7.922962 7.111736 5.610520 5.480049 5.444208 22 C 7.536740 6.728987 5.295648 5.444623 5.039865 23 C 6.244803 5.493034 4.138581 4.457846 4.039544 24 H 6.234667 5.524727 4.343026 4.897852 4.168683 25 H 8.379522 7.557659 6.170666 6.415980 5.777343 26 H 8.990981 8.157326 6.647078 6.468298 6.397026 27 H 7.718563 6.993761 5.543636 5.001615 5.673195 28 H 5.315747 4.728017 3.397633 2.801201 4.029530 29 C 1.503469 2.514859 3.967666 4.382292 4.973162 30 H 2.162162 3.248422 4.622164 5.171387 5.619166 31 H 2.161983 3.230819 4.598167 4.782241 5.709039 32 H 2.160363 2.662554 4.180438 4.642815 4.882304 33 H 1.089047 2.104812 2.847363 3.147830 4.281440 34 H 2.074046 1.094242 2.207619 2.792324 2.548460 6 7 8 9 10 6 H 0.000000 7 H 1.770215 0.000000 8 H 1.765745 1.770412 0.000000 9 Si 3.843374 3.012089 3.089703 0.000000 10 C 4.599036 3.901092 3.189892 1.892335 0.000000 11 H 5.625122 4.740203 4.197648 2.509566 1.096412 12 H 4.817542 4.505262 3.483649 2.490916 1.095801 13 H 4.301817 3.564963 2.658438 2.520963 1.096087 14 C 5.354577 4.718187 4.873569 1.899406 3.096170 15 H 6.206426 5.334029 5.574461 2.490374 3.382926 16 H 5.425374 4.873904 5.293921 2.524407 4.054853 17 H 5.736840 5.368735 5.206780 2.530480 3.243053 18 C 4.356076 2.853469 3.741226 1.898290 3.106767 19 C 4.739526 3.300493 4.616908 2.880777 4.425163 20 C 5.678095 4.111918 5.598807 4.195466 5.549464 21 C 6.223760 4.499941 5.850969 4.729345 5.679538 22 C 5.945350 4.184060 5.196930 4.212619 4.736443 23 C 5.052840 3.387206 4.119777 2.904375 3.353194 24 H 5.222871 3.694785 3.961536 3.033065 2.817507 25 H 6.675291 4.927359 5.778940 5.060123 5.262522 26 H 7.112256 5.399949 6.801861 5.816413 6.722790 27 H 6.247079 4.818135 6.413610 5.035087 6.527385 28 H 4.669176 3.554105 4.848236 2.994039 4.785651 29 C 5.020265 5.976894 5.052623 4.867443 5.107994 30 H 5.793104 6.615327 5.532033 5.185105 5.085333 31 H 5.678113 6.666344 5.936293 5.523228 5.988647 32 H 4.737384 5.948081 4.886678 5.362328 5.512726 33 H 4.710305 5.036276 4.556082 3.118788 3.807684 34 H 2.385131 3.620405 2.700872 3.825643 4.272104 11 12 13 14 15 11 H 0.000000 12 H 1.770514 0.000000 13 H 1.770705 1.766796 0.000000 14 C 3.272307 3.332004 4.063231 0.000000 15 H 3.200087 3.771780 4.357440 1.096670 0.000000 16 H 4.319816 4.288850 4.939527 1.096545 1.766926 17 H 3.432282 3.115770 4.289202 1.095247 1.767158 18 C 3.345574 4.053954 3.330504 3.048248 3.127089 19 C 4.673294 5.285173 4.695370 3.519660 3.596698 20 C 5.674543 6.496468 5.686020 4.810136 4.705483 21 C 5.661306 6.726276 5.639279 5.567921 5.323807 22 C 4.635223 5.824168 4.575042 5.292970 5.025482 23 C 3.341263 4.435094 3.268117 4.152704 4.005271 24 H 2.693478 3.904416 2.555077 4.396614 4.244456 25 H 5.048853 6.355573 4.964117 6.187599 5.851141 26 H 6.657137 7.782243 6.634202 6.602756 6.303106 27 H 6.678085 7.427357 6.705862 5.440206 5.356270 28 H 5.138789 5.484033 5.189031 3.259278 3.527675 29 C 5.944516 4.331870 5.595690 4.913994 5.917022 30 H 5.803714 4.155243 5.620702 5.123995 6.019584 31 H 6.777848 5.258417 6.554553 5.285148 6.292943 32 H 6.442796 4.757355 5.804722 5.719372 6.742602 33 H 4.495516 3.314397 4.582533 2.740120 3.759272 34 H 5.344605 3.937309 4.327238 4.821412 5.838257 16 17 18 19 20 16 H 0.000000 17 H 1.769889 0.000000 18 C 3.360968 4.017251 0.000000 19 C 3.391210 4.587994 1.408732 0.000000 20 C 4.651014 5.897348 2.447814 1.395199 0.000000 21 C 5.636928 6.625059 2.831242 2.417324 1.396596 22 C 5.627947 6.257530 2.446492 2.782556 2.412799 23 C 4.636871 5.040409 1.406299 2.403130 2.784253 24 H 5.084463 5.115855 2.162679 3.396414 3.871584 25 H 6.612984 7.098031 3.426208 3.869880 3.400127 26 H 6.625493 7.668523 3.918334 3.403665 2.158371 27 H 5.082894 6.525681 3.428164 2.155183 1.087339 28 H 2.814277 4.285188 2.167448 1.089014 2.141006 29 C 5.079235 4.267394 6.663888 7.249888 8.625117 30 H 5.457873 4.315656 7.060757 7.782949 9.170147 31 H 5.258173 4.611968 7.265259 7.687625 9.056458 32 H 5.889898 5.178712 7.078748 7.684400 9.021226 33 H 2.910711 2.153422 4.896525 5.418469 6.812318 34 H 4.988312 4.732731 5.220835 5.804016 7.044788 21 22 23 24 25 21 C 0.000000 22 C 1.395087 0.000000 23 C 2.418468 1.396986 0.000000 24 H 3.394873 2.143411 1.087508 0.000000 25 H 2.156033 1.087342 2.155962 2.461539 0.000000 26 H 1.087092 2.157499 3.405115 4.291125 2.487013 27 H 2.157349 3.399859 3.871577 4.958923 4.301080 28 H 3.394353 3.871350 3.398245 4.310020 4.958690 29 C 9.414308 8.991560 7.678602 7.582180 9.799273 30 H 9.873136 9.336143 7.975279 7.756744 10.082852 31 H 9.961592 9.660271 8.386041 8.387659 10.527062 32 H 9.764631 9.316221 8.025116 7.894885 10.087372 33 H 7.647506 7.304849 6.022312 6.066001 8.178158 34 H 7.715224 7.303006 6.111225 6.083493 8.072219 26 27 28 29 30 26 H 0.000000 27 H 2.487707 0.000000 28 H 4.289718 2.458642 0.000000 29 C 10.481858 9.193918 6.784483 0.000000 30 H 10.955592 9.808094 7.399162 1.098783 0.000000 31 H 11.014935 9.522797 7.087767 1.098910 1.760555 32 H 10.815704 9.598034 7.263077 1.095603 1.774548 33 H 8.717459 7.382108 4.941397 2.204920 2.574733 34 H 8.727869 7.652678 5.519703 2.692094 3.473107 31 32 33 34 31 H 0.000000 32 H 1.774146 0.000000 33 H 2.575037 3.106215 0.000000 34 H 3.452890 2.373678 3.053134 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2718063 0.3030966 0.2979569 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4185167876 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000130 -0.000058 0.000023 Rot= 1.000000 -0.000140 -0.000151 -0.000313 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937322457 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000876381 0.000180615 -0.000987331 2 6 -0.001537826 0.000012740 0.001615399 3 6 0.001066243 -0.001440010 -0.000739846 4 1 -0.000443847 0.001251983 0.000113576 5 6 -0.000011501 0.000001667 0.000016601 6 1 0.000009932 0.000005033 -0.000007875 7 1 0.000006623 0.000004330 -0.000000440 8 1 0.000007329 -0.000005526 0.000002824 9 14 0.000023778 0.000008291 -0.000010802 10 6 -0.000010006 -0.000001796 -0.000009298 11 1 0.000003166 -0.000011729 0.000003884 12 1 0.000002059 -0.000015760 -0.000000567 13 1 0.000007668 -0.000012765 -0.000004077 14 6 -0.000010788 0.000026427 0.000022204 15 1 -0.000010075 -0.000001270 0.000004412 16 1 -0.000002074 -0.000002556 0.000013988 17 1 -0.000020371 -0.000022844 -0.000007696 18 6 -0.000022324 0.000009047 -0.000012379 19 6 -0.000016779 -0.000002556 0.000015305 20 6 -0.000008173 0.000007173 -0.000000484 21 6 0.000007038 -0.000004300 0.000006951 22 6 0.000006656 0.000002524 0.000001666 23 6 0.000010717 -0.000000805 -0.000006848 24 1 0.000003519 -0.000010264 0.000006315 25 1 -0.000002993 -0.000004831 0.000000054 26 1 -0.000002793 0.000004424 -0.000000958 27 1 -0.000004145 0.000011785 -0.000001622 28 1 0.000010203 0.000012065 0.000002181 29 6 -0.000002381 -0.000004515 0.000006586 30 1 0.000003040 -0.000001863 -0.000003120 31 1 0.000000179 0.000001734 -0.000005137 32 1 0.000008229 0.000001203 -0.000001658 33 1 0.000018214 -0.000004147 0.000001624 34 1 0.000035102 0.000006497 -0.000033432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615399 RMS 0.000347196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042121 RMS 0.000125885 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.40D-06 DEPred=-1.23D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 1.2406D+00 1.9164D-01 Trust test= 1.13D+00 RLast= 6.39D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00016 0.00075 0.00116 0.00176 0.00253 Eigenvalues --- 0.00313 0.00990 0.01192 0.01985 0.02035 Eigenvalues --- 0.02077 0.02136 0.02174 0.02431 0.02517 Eigenvalues --- 0.02599 0.02648 0.02730 0.02879 0.02972 Eigenvalues --- 0.03309 0.03603 0.03865 0.04008 0.04504 Eigenvalues --- 0.05012 0.05076 0.05199 0.05274 0.05429 Eigenvalues --- 0.07007 0.07105 0.08103 0.08883 0.11593 Eigenvalues --- 0.11804 0.12224 0.12334 0.12428 0.13005 Eigenvalues --- 0.13268 0.13553 0.14048 0.14372 0.14479 Eigenvalues --- 0.14715 0.15077 0.15380 0.15702 0.15963 Eigenvalues --- 0.16023 0.16034 0.16156 0.16586 0.16737 Eigenvalues --- 0.17035 0.18400 0.18860 0.19439 0.19671 Eigenvalues --- 0.20026 0.21666 0.22058 0.22676 0.24367 Eigenvalues --- 0.27939 0.31832 0.32620 0.33408 0.33594 Eigenvalues --- 0.33722 0.33763 0.33879 0.33933 0.34015 Eigenvalues --- 0.34031 0.34095 0.34165 0.34381 0.34424 Eigenvalues --- 0.34669 0.35096 0.35135 0.35139 0.35147 Eigenvalues --- 0.35219 0.35533 0.35880 0.38401 0.41473 Eigenvalues --- 0.41899 0.45403 0.46200 0.48241 0.60251 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.45959965D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06370 0.01232 -0.07602 Iteration 1 RMS(Cart)= 0.01333958 RMS(Int)= 0.00005841 Iteration 2 RMS(Cart)= 0.00009809 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52807 -0.00001 0.00002 -0.00001 0.00001 2.52808 R2 2.84114 0.00000 0.00000 -0.00001 -0.00001 2.84114 R3 2.05800 0.00000 0.00002 -0.00003 -0.00001 2.05799 R4 2.87056 -0.00001 -0.00002 -0.00008 -0.00010 2.87046 R5 2.06782 0.00000 -0.00001 0.00001 0.00000 2.06782 R6 2.08538 0.00001 -0.00001 -0.00004 -0.00005 2.08533 R7 2.92494 0.00001 0.00000 0.00013 0.00013 2.92507 R8 3.63901 0.00000 -0.00006 0.00012 0.00006 3.63907 R9 2.07491 0.00000 0.00000 -0.00001 -0.00001 2.07490 R10 2.06764 0.00000 0.00002 0.00002 0.00004 2.06769 R11 2.07317 0.00001 0.00000 0.00003 0.00004 2.07321 R12 3.57599 0.00000 0.00001 0.00002 0.00002 3.57602 R13 3.58936 0.00000 0.00001 -0.00008 -0.00007 3.58929 R14 3.58725 0.00000 -0.00001 -0.00006 -0.00007 3.58718 R15 2.07192 0.00000 0.00000 -0.00001 -0.00001 2.07191 R16 2.07076 0.00000 0.00000 0.00001 0.00002 2.07078 R17 2.07130 0.00000 -0.00001 0.00000 0.00000 2.07130 R18 2.07241 0.00000 -0.00001 0.00000 0.00000 2.07240 R19 2.07217 0.00000 -0.00001 0.00000 -0.00001 2.07216 R20 2.06972 0.00002 -0.00001 0.00003 0.00001 2.06973 R21 2.66212 0.00000 0.00000 0.00001 0.00001 2.66213 R22 2.65752 0.00001 0.00000 0.00002 0.00003 2.65755 R23 2.63654 0.00000 0.00000 0.00001 0.00001 2.63655 R24 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R25 2.63918 0.00000 0.00000 -0.00004 -0.00004 2.63915 R26 2.05477 0.00000 0.00000 0.00001 0.00000 2.05478 R27 2.63633 0.00000 0.00000 0.00001 0.00001 2.63635 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R29 2.63992 0.00001 0.00000 -0.00001 -0.00001 2.63991 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05509 0.00000 0.00000 0.00002 0.00002 2.05511 R32 2.07640 0.00000 0.00000 -0.00001 -0.00001 2.07639 R33 2.07664 0.00000 0.00000 0.00002 0.00001 2.07665 R34 2.07039 0.00000 0.00000 0.00001 0.00001 2.07040 A1 2.17171 0.00000 0.00001 -0.00002 -0.00001 2.17170 A2 2.09344 -0.00002 -0.00002 -0.00002 -0.00004 2.09340 A3 2.01770 0.00002 0.00001 0.00003 0.00004 2.01774 A4 2.25157 -0.00003 -0.00011 0.00002 -0.00009 2.25148 A5 2.03646 0.00001 0.00005 0.00001 0.00006 2.03652 A6 1.99515 0.00001 0.00007 -0.00004 0.00003 1.99518 A7 1.88559 0.00000 0.00009 0.00025 0.00033 1.88592 A8 1.91062 0.00016 0.00004 -0.00005 -0.00001 1.91061 A9 2.03364 -0.00013 -0.00009 0.00043 0.00033 2.03398 A10 1.85335 0.00037 -0.00010 0.00006 -0.00004 1.85331 A11 1.85131 -0.00032 0.00000 0.00015 0.00015 1.85146 A12 1.91982 -0.00004 0.00008 -0.00084 -0.00076 1.91906 A13 1.93291 0.00000 0.00000 0.00002 0.00002 1.93293 A14 1.95246 0.00000 -0.00001 -0.00001 -0.00002 1.95244 A15 1.94438 0.00001 0.00000 -0.00003 -0.00002 1.94435 A16 1.87989 0.00000 0.00000 -0.00002 -0.00002 1.87987 A17 1.86938 0.00000 0.00001 0.00001 0.00003 1.86941 A18 1.88135 0.00000 -0.00001 0.00002 0.00001 1.88136 A19 1.92266 -0.00002 -0.00002 -0.00056 -0.00058 1.92208 A20 1.97164 0.00002 -0.00009 0.00063 0.00055 1.97219 A21 1.87242 0.00000 0.00001 -0.00012 -0.00011 1.87231 A22 1.91084 0.00000 -0.00005 -0.00016 -0.00021 1.91063 A23 1.92140 0.00001 -0.00002 0.00001 -0.00001 1.92139 A24 1.86347 0.00000 0.00017 0.00022 0.00039 1.86386 A25 1.94450 0.00000 -0.00002 -0.00014 -0.00016 1.94434 A26 1.92102 0.00000 -0.00001 0.00018 0.00016 1.92118 A27 1.95969 -0.00001 0.00003 0.00004 0.00007 1.95976 A28 1.88027 0.00000 0.00000 0.00019 0.00019 1.88046 A29 1.88021 0.00000 0.00000 -0.00005 -0.00004 1.88017 A30 1.87493 0.00000 -0.00001 -0.00022 -0.00022 1.87471 A31 1.91136 0.00001 0.00006 0.00015 0.00020 1.91157 A32 1.95529 -0.00001 0.00006 0.00043 0.00049 1.95578 A33 1.96449 -0.00003 -0.00014 -0.00056 -0.00070 1.96379 A34 1.87349 0.00000 0.00003 0.00005 0.00008 1.87356 A35 1.87546 0.00001 0.00005 0.00006 0.00011 1.87557 A36 1.87983 0.00001 -0.00005 -0.00012 -0.00017 1.87966 A37 2.10233 0.00001 -0.00001 -0.00018 -0.00019 2.10213 A38 2.13481 0.00001 0.00002 0.00024 0.00025 2.13506 A39 2.04601 -0.00002 0.00000 -0.00005 -0.00005 2.04597 A40 2.12260 0.00001 0.00000 0.00002 0.00001 2.12261 A41 2.09185 0.00001 0.00000 0.00008 0.00008 2.09193 A42 2.06874 -0.00002 0.00000 -0.00009 -0.00009 2.06864 A43 2.09376 0.00001 0.00000 0.00002 0.00002 2.09379 A44 2.09397 -0.00001 0.00000 -0.00002 -0.00002 2.09395 A45 2.09546 0.00000 0.00000 0.00000 -0.00001 2.09545 A46 2.08744 -0.00001 0.00000 -0.00002 -0.00002 2.08742 A47 2.09747 0.00000 0.00000 0.00001 0.00001 2.09749 A48 2.09827 0.00001 -0.00001 0.00001 0.00001 2.09828 A49 2.09506 0.00000 -0.00001 0.00000 0.00000 2.09506 A50 2.09552 0.00000 0.00001 0.00002 0.00002 2.09554 A51 2.09261 -0.00001 0.00000 -0.00002 -0.00002 2.09259 A52 2.12150 0.00001 0.00000 0.00003 0.00003 2.12153 A53 2.08967 0.00000 -0.00001 -0.00002 -0.00002 2.08965 A54 2.07202 -0.00001 0.00000 -0.00001 -0.00001 2.07201 A55 1.94484 0.00000 -0.00001 0.00004 0.00003 1.94486 A56 1.94445 0.00000 0.00000 0.00001 0.00001 1.94446 A57 1.94572 -0.00001 0.00000 0.00000 -0.00001 1.94571 A58 1.85824 0.00000 0.00002 0.00000 0.00002 1.85825 A59 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A60 1.88301 0.00000 0.00000 -0.00005 -0.00004 1.88297 D1 3.11903 -0.00027 0.00024 -0.00036 -0.00012 3.11890 D2 -0.02079 0.00028 -0.00034 0.00057 0.00023 -0.02056 D3 0.00683 -0.00027 0.00023 0.00002 0.00025 0.00708 D4 -3.13298 0.00028 -0.00035 0.00095 0.00060 -3.13238 D5 2.13439 0.00001 0.00006 0.00077 0.00083 2.13521 D6 -2.07618 0.00001 0.00007 0.00080 0.00087 -2.07531 D7 0.02847 0.00000 0.00007 0.00074 0.00081 0.02928 D8 -1.03546 0.00000 0.00007 0.00040 0.00047 -1.03499 D9 1.03716 0.00000 0.00008 0.00043 0.00051 1.03767 D10 -3.14137 0.00000 0.00008 0.00037 0.00045 -3.14092 D11 -1.39626 0.00104 0.00000 0.00000 0.00000 -1.39626 D12 2.87592 0.00053 0.00006 -0.00018 -0.00012 2.87579 D13 0.68419 0.00054 0.00000 0.00067 0.00067 0.68486 D14 1.74359 0.00050 0.00057 -0.00092 -0.00035 1.74324 D15 -0.26742 -0.00001 0.00063 -0.00110 -0.00047 -0.26789 D16 -2.45914 0.00000 0.00057 -0.00025 0.00032 -2.45882 D17 0.95613 0.00012 0.00032 0.00109 0.00141 0.95754 D18 3.05347 0.00012 0.00032 0.00107 0.00139 3.05486 D19 -1.12259 0.00012 0.00030 0.00107 0.00138 -1.12121 D20 -1.07539 -0.00015 0.00026 0.00078 0.00105 -1.07434 D21 1.02195 -0.00016 0.00026 0.00077 0.00103 1.02297 D22 3.12908 -0.00016 0.00024 0.00077 0.00102 3.13009 D23 -3.07132 0.00004 0.00029 0.00098 0.00126 -3.07005 D24 -0.97398 0.00004 0.00028 0.00096 0.00124 -0.97274 D25 1.13315 0.00004 0.00027 0.00097 0.00123 1.13438 D26 1.02344 0.00013 0.00117 0.00208 0.00325 1.02670 D27 -1.11954 0.00014 0.00132 0.00225 0.00357 -1.11597 D28 3.11484 0.00013 0.00115 0.00170 0.00285 3.11768 D29 3.12231 -0.00019 0.00122 0.00279 0.00400 3.12631 D30 0.97933 -0.00018 0.00136 0.00295 0.00432 0.98364 D31 -1.06948 -0.00019 0.00119 0.00240 0.00360 -1.06588 D32 -1.16365 0.00006 0.00113 0.00253 0.00367 -1.15998 D33 2.97655 0.00007 0.00128 0.00270 0.00398 2.98053 D34 0.92774 0.00005 0.00111 0.00215 0.00326 0.93100 D35 -3.13631 -0.00001 0.00014 -0.00230 -0.00217 -3.13848 D36 -1.05168 0.00000 0.00012 -0.00204 -0.00192 -1.05361 D37 1.03606 0.00000 0.00012 -0.00217 -0.00205 1.03402 D38 -0.95804 0.00000 -0.00002 -0.00199 -0.00201 -0.96006 D39 1.12659 0.00000 -0.00004 -0.00173 -0.00177 1.12481 D40 -3.06885 0.00000 -0.00004 -0.00186 -0.00190 -3.07075 D41 1.08540 0.00000 0.00014 -0.00181 -0.00167 1.08373 D42 -3.11316 0.00001 0.00013 -0.00155 -0.00143 -3.11458 D43 -1.02541 0.00000 0.00013 -0.00168 -0.00155 -1.02696 D44 -2.89386 -0.00001 0.00056 -0.00291 -0.00234 -2.89621 D45 -0.81721 -0.00001 0.00067 -0.00247 -0.00180 -0.81902 D46 1.30436 -0.00002 0.00055 -0.00272 -0.00217 1.30219 D47 1.23977 0.00000 0.00069 -0.00251 -0.00182 1.23795 D48 -2.96676 0.00001 0.00080 -0.00208 -0.00128 -2.96805 D49 -0.84519 0.00000 0.00067 -0.00233 -0.00166 -0.84684 D50 -0.83980 0.00000 0.00064 -0.00256 -0.00192 -0.84172 D51 1.23685 0.00000 0.00075 -0.00213 -0.00138 1.23547 D52 -2.92476 -0.00001 0.00063 -0.00238 -0.00176 -2.92652 D53 1.11700 0.00001 0.00205 0.01725 0.01930 1.13631 D54 -2.03382 0.00002 0.00228 0.01893 0.02120 -2.01262 D55 -3.07399 -0.00001 0.00203 0.01651 0.01853 -3.05545 D56 0.05837 0.00000 0.00225 0.01818 0.02043 0.07881 D57 -1.00128 -0.00001 0.00205 0.01645 0.01851 -0.98277 D58 2.13108 0.00000 0.00228 0.01813 0.02040 2.15148 D59 3.13418 0.00001 0.00023 0.00186 0.00209 3.13626 D60 -0.00558 0.00000 0.00029 0.00222 0.00251 -0.00307 D61 0.00136 0.00000 0.00002 0.00026 0.00028 0.00164 D62 -3.13840 0.00000 0.00008 0.00062 0.00070 -3.13769 D63 -3.13198 -0.00001 -0.00024 -0.00187 -0.00211 -3.13409 D64 0.00795 0.00000 -0.00027 -0.00202 -0.00229 0.00565 D65 0.00066 0.00000 -0.00002 -0.00025 -0.00027 0.00039 D66 3.14059 0.00000 -0.00006 -0.00040 -0.00045 3.14013 D67 -0.00229 0.00000 0.00000 -0.00007 -0.00007 -0.00236 D68 3.14099 0.00000 0.00002 0.00003 0.00005 3.14104 D69 3.13749 0.00000 -0.00006 -0.00043 -0.00049 3.13700 D70 -0.00241 0.00000 -0.00004 -0.00032 -0.00037 -0.00278 D71 0.00117 0.00000 -0.00001 -0.00014 -0.00015 0.00101 D72 -3.14015 0.00000 0.00000 0.00005 0.00005 -3.14010 D73 3.14107 0.00000 -0.00003 -0.00025 -0.00028 3.14079 D74 -0.00025 0.00000 -0.00001 -0.00006 -0.00008 -0.00032 D75 0.00081 0.00000 0.00000 0.00016 0.00016 0.00098 D76 -3.14099 0.00000 0.00003 0.00030 0.00033 -3.14066 D77 -3.14106 0.00000 -0.00001 -0.00003 -0.00004 -3.14110 D78 0.00032 0.00000 0.00002 0.00011 0.00013 0.00045 D79 -0.00175 0.00000 0.00001 0.00004 0.00005 -0.00169 D80 3.14149 0.00000 0.00005 0.00019 0.00023 -3.14146 D81 3.14006 0.00000 -0.00002 -0.00010 -0.00012 3.13994 D82 0.00011 0.00000 0.00002 0.00005 0.00006 0.00018 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.067377 0.001800 NO RMS Displacement 0.013346 0.001200 NO Predicted change in Energy=-4.178228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374406 0.688421 0.331722 2 6 0 0.455107 -0.168613 0.937620 3 6 0 1.538612 0.113609 1.964103 4 1 0 2.429908 0.482323 1.428031 5 6 0 1.961682 -1.210501 2.645045 6 1 0 2.265640 -1.953392 1.895846 7 1 0 2.802252 -1.065856 3.330415 8 1 0 1.134357 -1.648748 3.216961 9 14 0 1.133403 1.439621 3.300468 10 6 0 -0.405214 0.930514 4.277426 11 1 0 -0.656956 1.673680 5.043220 12 1 0 -1.265245 0.840039 3.604403 13 1 0 -0.278204 -0.035724 4.779080 14 6 0 0.874710 3.173929 2.570497 15 1 0 0.898589 3.917881 3.375884 16 1 0 1.661590 3.441186 1.855103 17 1 0 -0.088480 3.274259 2.058853 18 6 0 2.633750 1.550086 4.458101 19 6 0 3.874125 2.013061 3.976786 20 6 0 4.990922 2.110077 4.807414 21 6 0 4.893764 1.746122 6.152228 22 6 0 3.676701 1.285771 6.655340 23 6 0 2.564365 1.189682 5.815677 24 1 0 1.626255 0.828249 6.230421 25 1 0 3.592320 1.001194 7.701383 26 1 0 5.761386 1.821656 6.802840 27 1 0 5.935652 2.470553 4.407597 28 1 0 3.975125 2.307202 2.933122 29 6 0 -1.398189 0.296880 -0.697340 30 1 0 -2.410475 0.593394 -0.389655 31 1 0 -1.208082 0.790758 -1.660440 32 1 0 -1.401110 -0.785216 -0.868871 33 1 0 -0.314690 1.752641 0.555079 34 1 0 0.354708 -1.224112 0.667055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337801 0.000000 3 C 2.579673 1.518980 0.000000 4 H 3.018037 2.136366 1.103509 0.000000 5 C 3.796666 2.504117 1.547881 2.136823 0.000000 6 H 4.049136 2.716922 2.192195 2.485667 1.097987 7 H 4.707527 3.469814 2.203346 2.480839 1.094172 8 H 4.007908 2.801352 2.199767 3.069232 1.097093 9 Si 3.413391 2.937610 1.925714 2.470499 2.852854 10 C 3.953244 3.619742 3.130056 4.044483 3.584802 11 H 4.821699 4.635372 4.090880 4.900780 4.574605 12 H 3.395147 3.329973 3.328648 4.303337 3.941845 13 H 4.506954 3.913083 3.353687 4.339559 3.309275 14 C 3.570736 3.743653 3.189677 3.311890 4.517775 15 H 4.617017 4.779251 4.107949 4.235816 5.288157 16 H 3.747490 3.915102 3.331633 3.086677 4.727818 17 H 3.122706 3.661423 3.556138 3.812496 4.965870 18 C 5.178655 4.482655 3.079419 3.219160 3.370414 19 C 5.752493 5.068127 3.621247 3.305310 3.977729 20 C 7.130194 6.382895 4.897831 4.541873 4.987823 21 C 7.921530 7.110557 5.609148 5.475930 5.444177 22 C 7.533687 6.722070 5.287069 5.433671 5.025448 23 C 6.241907 5.485379 4.128526 4.446333 4.022066 24 H 6.230316 5.511721 4.326646 4.881442 4.138108 25 H 8.375240 7.547121 6.158076 6.401201 5.754748 26 H 8.989300 8.155892 6.645496 6.463832 6.396795 27 H 7.720465 7.003022 5.555161 5.012097 5.696419 28 H 5.320352 4.743650 3.418690 2.825452 4.063394 29 C 1.503465 2.514853 3.967577 4.382456 4.973175 30 H 2.162173 3.248672 4.622300 5.171618 5.619537 31 H 2.161990 3.230558 4.597844 4.782129 5.708734 32 H 2.160359 2.662545 4.180381 4.643179 4.882298 33 H 1.089044 2.104790 2.847192 3.147789 4.281359 34 H 2.074088 1.094242 2.207592 2.792394 2.548528 6 7 8 9 10 6 H 0.000000 7 H 1.770214 0.000000 8 H 1.765773 1.770454 0.000000 9 Si 3.842846 3.010544 3.089498 0.000000 10 C 4.595900 3.894889 3.185507 1.892347 0.000000 11 H 5.621671 4.733380 4.193156 2.509452 1.096408 12 H 4.815555 4.500227 3.478831 2.491061 1.095810 13 H 4.296701 3.556546 2.652809 2.521026 1.096086 14 C 5.355302 4.718970 4.872735 1.899369 3.095920 15 H 6.207350 5.335133 5.573886 2.490502 3.381870 16 H 5.428444 4.877611 5.295287 2.524742 4.054973 17 H 5.735572 5.367477 5.203128 2.529921 3.242766 18 C 4.356032 2.853634 3.744482 1.898252 3.106736 19 C 4.759231 3.323618 4.636001 2.880590 4.424368 20 C 5.693520 4.130176 5.615283 4.195338 5.548922 21 C 6.221754 4.499364 5.854407 4.729355 5.679724 22 C 5.927567 4.165326 5.186267 4.212743 4.737374 23 C 5.033212 3.364606 4.105476 2.904549 3.354368 24 H 5.189883 3.657956 3.931720 3.033366 2.819842 25 H 6.647850 4.899211 5.759671 5.060291 5.263910 26 H 7.109839 5.399253 6.805265 5.816424 6.723005 27 H 6.272892 4.846102 6.437289 5.034894 6.526503 28 H 4.706478 3.593187 4.878531 2.993831 4.784327 29 C 5.021154 5.976920 5.051832 4.867985 5.112318 30 H 5.794453 6.615479 5.531791 5.185766 5.090812 31 H 5.678405 6.666216 5.935255 5.523964 5.993528 32 H 4.738497 5.948194 4.885519 5.362558 5.515424 33 H 4.710673 5.036045 4.555744 3.119634 3.813129 34 H 2.386093 3.620636 2.700035 3.825795 4.272549 11 12 13 14 15 11 H 0.000000 12 H 1.770640 0.000000 13 H 1.770673 1.766657 0.000000 14 C 3.272782 3.330977 4.063117 0.000000 15 H 3.199400 3.769285 4.357154 1.096669 0.000000 16 H 4.320165 4.288634 4.939773 1.096539 1.766971 17 H 3.433870 3.114310 4.288545 1.095254 1.767237 18 C 3.344605 4.054026 3.331261 3.048628 3.128647 19 C 4.667242 5.284673 4.699259 3.510235 3.583747 20 C 5.669618 6.496142 5.689373 4.804038 4.697301 21 C 5.660887 6.726499 5.640015 5.569581 5.327856 22 C 4.640041 5.824922 4.572524 5.301154 5.039915 23 C 3.347813 4.435977 3.264407 4.162135 4.021253 24 H 2.708736 3.906005 2.545546 4.411584 4.268923 25 H 5.057115 6.356662 4.959436 6.199369 5.871388 26 H 6.656821 7.782487 6.634916 6.604617 6.307534 27 H 6.670945 7.426750 6.710547 5.429808 5.341461 28 H 5.129330 5.483125 5.194966 3.239643 3.500772 29 C 5.949709 4.337936 5.599658 4.911440 5.914220 30 H 5.810161 4.162317 5.626561 5.119971 6.015098 31 H 6.783977 5.265384 6.558594 5.283782 6.291385 32 H 6.446142 4.761312 5.807065 5.716943 6.739857 33 H 4.501865 3.321863 4.587131 2.738000 3.757294 34 H 5.345230 3.938653 4.326846 4.820401 5.837265 16 17 18 19 20 16 H 0.000000 17 H 1.769781 0.000000 18 C 3.361094 4.017424 0.000000 19 C 3.381773 4.579446 1.408737 0.000000 20 C 4.644615 5.891540 2.447830 1.395203 0.000000 21 C 5.637861 6.626740 2.831283 2.417327 1.396577 22 C 5.634604 6.265650 2.446522 2.782549 2.412776 23 C 4.644398 5.049434 1.406314 2.403112 2.784224 24 H 5.096283 5.130815 2.162687 3.396406 3.871566 25 H 6.622709 7.110082 3.426225 3.869873 3.400113 26 H 6.626561 7.670489 3.918374 3.403670 2.158361 27 H 5.071978 6.515575 3.428173 2.155178 1.087341 28 H 2.792935 4.267602 2.167503 1.089015 2.140952 29 C 5.075813 4.263417 6.663755 7.251898 8.626166 30 H 5.452575 4.309744 7.061176 7.783152 9.170089 31 H 5.255362 4.610252 7.264488 7.687728 9.055462 32 H 5.887498 5.174350 7.078867 7.690178 9.025575 33 H 2.906361 2.151239 4.895703 5.414986 6.808792 34 H 4.988428 4.729573 5.221326 5.815489 7.053643 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418469 1.396981 0.000000 24 H 3.394882 2.143412 1.087519 0.000000 25 H 2.156051 1.087341 2.155946 2.461514 0.000000 26 H 1.087092 2.157508 3.405117 4.291134 2.487044 27 H 2.157329 3.399841 3.871550 4.958907 4.301075 28 H 3.394312 3.871341 3.398267 4.310067 4.958680 29 C 9.413053 8.988566 7.675828 7.577829 9.794886 30 H 9.873041 9.336222 7.975634 7.757303 10.082893 31 H 9.959068 9.657036 8.383485 8.384543 10.522921 32 H 9.763654 9.310579 8.019251 7.884678 10.078434 33 H 7.645660 7.304954 6.023270 6.068878 8.179185 34 H 7.714432 7.293471 6.100599 6.064657 8.057040 26 27 28 29 30 26 H 0.000000 27 H 2.487694 0.000000 28 H 4.289662 2.458542 0.000000 29 C 10.480322 9.196220 6.789267 0.000000 30 H 10.955360 9.807915 7.399586 1.098779 0.000000 31 H 11.011963 9.522380 7.089855 1.098916 1.760567 32 H 10.814447 9.605687 7.274757 1.095610 1.774551 33 H 8.715388 7.377268 4.936106 2.204940 2.574624 34 H 8.726782 7.667408 5.541900 2.692144 3.473644 31 32 33 34 31 H 0.000000 32 H 1.774129 0.000000 33 H 2.575245 3.106228 0.000000 34 H 3.452426 2.373730 3.053144 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707396 0.3029196 0.2982247 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4166259050 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000241 0.000333 -0.000068 Rot= 1.000000 -0.000096 -0.000109 -0.000167 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937323134 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000891590 0.000170366 -0.001003705 2 6 -0.001534707 0.000031547 0.001597417 3 6 0.001070622 -0.001459325 -0.000698769 4 1 -0.000442385 0.001264122 0.000106948 5 6 -0.000003615 0.000012894 -0.000000147 6 1 0.000007854 0.000003440 -0.000009147 7 1 0.000006120 0.000002935 -0.000002025 8 1 0.000010239 -0.000005376 -0.000001007 9 14 -0.000004599 0.000004955 -0.000021269 10 6 -0.000010594 -0.000002865 -0.000003445 11 1 0.000001300 -0.000012660 0.000004236 12 1 0.000004850 -0.000013054 -0.000004768 13 1 0.000007819 -0.000012027 -0.000000302 14 6 -0.000005841 0.000014823 0.000013458 15 1 -0.000013800 -0.000005769 0.000006373 16 1 -0.000000715 -0.000008792 0.000011073 17 1 -0.000003998 0.000001027 0.000021700 18 6 -0.000005459 0.000023284 -0.000025615 19 6 -0.000016146 -0.000002064 0.000015403 20 6 -0.000007838 0.000006857 0.000003578 21 6 0.000009914 -0.000003539 0.000001845 22 6 -0.000003261 -0.000000156 0.000001508 23 6 0.000013687 0.000000589 -0.000004676 24 1 0.000003320 -0.000012306 0.000006698 25 1 -0.000002070 -0.000004528 0.000000374 26 1 -0.000002888 0.000003792 -0.000000487 27 1 -0.000004978 0.000012565 -0.000001725 28 1 0.000004854 0.000010656 0.000015332 29 6 -0.000000760 -0.000013122 0.000000511 30 1 0.000002484 -0.000001349 -0.000002259 31 1 -0.000001641 0.000004861 -0.000002798 32 1 0.000007741 0.000004346 -0.000000504 33 1 0.000005350 -0.000019517 -0.000002538 34 1 0.000017552 0.000003391 -0.000021265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597417 RMS 0.000347489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040224 RMS 0.000125713 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.77D-07 DEPred=-4.18D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.06D-02 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00001 0.00076 0.00117 0.00252 0.00285 Eigenvalues --- 0.00345 0.00990 0.01187 0.01992 0.02035 Eigenvalues --- 0.02077 0.02135 0.02176 0.02430 0.02515 Eigenvalues --- 0.02629 0.02643 0.02741 0.02905 0.03045 Eigenvalues --- 0.03318 0.03587 0.03911 0.04239 0.04524 Eigenvalues --- 0.05025 0.05073 0.05242 0.05269 0.05435 Eigenvalues --- 0.07013 0.07106 0.08230 0.08841 0.11698 Eigenvalues --- 0.12061 0.12216 0.12265 0.12542 0.13016 Eigenvalues --- 0.13300 0.13594 0.14053 0.14260 0.14480 Eigenvalues --- 0.14779 0.15068 0.15400 0.15595 0.15974 Eigenvalues --- 0.16024 0.16031 0.16154 0.16577 0.16735 Eigenvalues --- 0.17041 0.18397 0.18943 0.19541 0.19675 Eigenvalues --- 0.20007 0.21653 0.22052 0.22645 0.25742 Eigenvalues --- 0.29620 0.31880 0.33037 0.33494 0.33613 Eigenvalues --- 0.33722 0.33793 0.33903 0.33956 0.34023 Eigenvalues --- 0.34085 0.34120 0.34220 0.34385 0.34652 Eigenvalues --- 0.34747 0.35116 0.35133 0.35138 0.35169 Eigenvalues --- 0.35276 0.35607 0.35881 0.41463 0.41884 Eigenvalues --- 0.45396 0.46019 0.47050 0.48722 0.60255 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is 1.39D-05 Eigenvector: D54 D56 D58 D53 D55 1 0.42069 0.40912 0.40848 0.38495 0.37338 D57 D30 D29 D33 D31 1 0.37274 0.07396 0.06885 0.06715 0.06222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.40641958D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38768 -0.23374 -0.06701 -0.08692 Iteration 1 RMS(Cart)= 0.03201891 RMS(Int)= 0.00034468 Iteration 2 RMS(Cart)= 0.00057863 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52808 -0.00001 0.00003 -0.00002 0.00002 2.52809 R2 2.84114 0.00000 0.00001 -0.00002 -0.00001 2.84112 R3 2.05799 -0.00002 0.00003 -0.00004 -0.00001 2.05798 R4 2.87046 0.00002 -0.00008 -0.00010 -0.00019 2.87027 R5 2.06782 0.00000 -0.00001 0.00001 0.00000 2.06782 R6 2.08533 0.00001 -0.00003 -0.00007 -0.00010 2.08523 R7 2.92507 0.00000 0.00008 0.00017 0.00025 2.92532 R8 3.63907 0.00002 -0.00007 0.00027 0.00019 3.63927 R9 2.07490 0.00000 -0.00001 -0.00002 -0.00003 2.07486 R10 2.06769 0.00000 0.00004 0.00005 0.00009 2.06778 R11 2.07321 0.00000 0.00002 0.00007 0.00009 2.07330 R12 3.57602 0.00000 0.00002 0.00003 0.00006 3.57607 R13 3.58929 -0.00001 -0.00001 -0.00019 -0.00020 3.58909 R14 3.58718 0.00001 -0.00005 -0.00009 -0.00014 3.58704 R15 2.07191 0.00000 0.00000 -0.00002 -0.00002 2.07189 R16 2.07078 0.00000 0.00002 0.00001 0.00003 2.07081 R17 2.07130 0.00000 -0.00001 0.00001 0.00000 2.07130 R18 2.07240 0.00000 -0.00001 0.00000 -0.00001 2.07239 R19 2.07216 0.00000 -0.00001 -0.00001 -0.00002 2.07214 R20 2.06973 -0.00001 -0.00001 0.00002 0.00001 2.06974 R21 2.66213 -0.00001 0.00000 -0.00001 -0.00001 2.66212 R22 2.65755 0.00001 0.00001 0.00008 0.00009 2.65764 R23 2.63655 0.00000 0.00000 0.00002 0.00002 2.63657 R24 2.05794 -0.00001 0.00000 -0.00003 -0.00003 2.05791 R25 2.63915 0.00000 -0.00002 -0.00008 -0.00010 2.63905 R26 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R27 2.63635 0.00000 0.00001 0.00003 0.00004 2.63638 R28 2.05431 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63991 0.00000 -0.00001 -0.00003 -0.00003 2.63988 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05511 0.00000 0.00001 0.00004 0.00005 2.05517 R32 2.07639 0.00000 -0.00001 -0.00002 -0.00002 2.07637 R33 2.07665 0.00000 0.00000 0.00003 0.00003 2.07668 R34 2.07040 0.00000 0.00001 0.00001 0.00002 2.07042 A1 2.17170 -0.00001 0.00001 -0.00003 -0.00002 2.17168 A2 2.09340 0.00000 -0.00005 -0.00010 -0.00014 2.09326 A3 2.01774 0.00001 0.00004 0.00011 0.00014 2.01788 A4 2.25148 0.00004 -0.00020 -0.00001 -0.00021 2.25127 A5 2.03652 -0.00002 0.00010 0.00003 0.00013 2.03665 A6 1.99518 -0.00002 0.00011 -0.00002 0.00008 1.99526 A7 1.88592 0.00000 0.00026 0.00047 0.00073 1.88665 A8 1.91061 0.00012 0.00005 -0.00007 -0.00002 1.91059 A9 2.03398 -0.00009 0.00007 0.00056 0.00063 2.03461 A10 1.85331 0.00037 -0.00017 0.00017 0.00000 1.85331 A11 1.85146 -0.00033 0.00007 0.00026 0.00033 1.85179 A12 1.91906 -0.00004 -0.00029 -0.00135 -0.00165 1.91741 A13 1.93293 0.00000 0.00001 0.00002 0.00003 1.93296 A14 1.95244 0.00000 -0.00002 -0.00002 -0.00004 1.95240 A15 1.94435 0.00001 -0.00001 -0.00001 -0.00002 1.94433 A16 1.87987 0.00000 -0.00001 0.00000 -0.00001 1.87986 A17 1.86941 0.00000 0.00003 0.00001 0.00004 1.86945 A18 1.88136 0.00000 0.00000 0.00000 0.00000 1.88136 A19 1.92208 -0.00002 -0.00030 -0.00110 -0.00140 1.92068 A20 1.97219 0.00003 0.00020 0.00105 0.00125 1.97344 A21 1.87231 0.00000 -0.00009 -0.00002 -0.00011 1.87220 A22 1.91063 0.00000 -0.00023 -0.00017 -0.00039 1.91024 A23 1.92139 0.00001 0.00002 -0.00007 -0.00005 1.92134 A24 1.86386 -0.00002 0.00043 0.00033 0.00076 1.86463 A25 1.94434 0.00000 -0.00009 -0.00026 -0.00034 1.94400 A26 1.92118 -0.00001 0.00002 0.00026 0.00028 1.92146 A27 1.95976 0.00000 0.00010 0.00005 0.00016 1.95992 A28 1.88046 0.00001 0.00008 0.00046 0.00054 1.88100 A29 1.88017 0.00000 -0.00002 -0.00008 -0.00010 1.88007 A30 1.87471 0.00000 -0.00009 -0.00043 -0.00053 1.87418 A31 1.91157 0.00000 0.00015 0.00024 0.00039 1.91195 A32 1.95578 -0.00002 0.00036 0.00075 0.00110 1.95689 A33 1.96379 0.00001 -0.00056 -0.00094 -0.00150 1.96229 A34 1.87356 0.00001 0.00008 0.00016 0.00024 1.87380 A35 1.87557 -0.00001 0.00010 0.00006 0.00016 1.87573 A36 1.87966 0.00001 -0.00012 -0.00025 -0.00037 1.87929 A37 2.10213 0.00003 -0.00011 -0.00020 -0.00032 2.10182 A38 2.13506 -0.00001 0.00013 0.00037 0.00049 2.13556 A39 2.04597 -0.00002 -0.00001 -0.00015 -0.00016 2.04580 A40 2.12261 0.00001 0.00000 0.00006 0.00006 2.12267 A41 2.09193 0.00001 0.00004 0.00017 0.00020 2.09213 A42 2.06864 -0.00002 -0.00003 -0.00023 -0.00026 2.06838 A43 2.09379 0.00001 0.00001 0.00005 0.00007 2.09385 A44 2.09395 -0.00001 0.00000 -0.00007 -0.00007 2.09388 A45 2.09545 0.00000 -0.00001 0.00001 0.00000 2.09545 A46 2.08742 -0.00001 0.00000 -0.00007 -0.00007 2.08735 A47 2.09749 0.00000 0.00001 0.00004 0.00005 2.09753 A48 2.09828 0.00000 -0.00001 0.00003 0.00002 2.09830 A49 2.09506 0.00000 -0.00001 0.00000 0.00000 2.09505 A50 2.09554 0.00000 0.00001 0.00004 0.00006 2.09560 A51 2.09259 0.00000 0.00000 -0.00005 -0.00005 2.09253 A52 2.12153 0.00001 0.00001 0.00009 0.00010 2.12163 A53 2.08965 0.00000 -0.00002 -0.00001 -0.00003 2.08961 A54 2.07201 -0.00001 0.00001 -0.00008 -0.00007 2.07194 A55 1.94486 0.00000 -0.00001 0.00006 0.00005 1.94492 A56 1.94446 0.00000 0.00000 0.00002 0.00002 1.94448 A57 1.94571 -0.00001 -0.00001 -0.00004 -0.00005 1.94566 A58 1.85825 0.00000 0.00003 0.00000 0.00003 1.85828 A59 1.88380 0.00000 0.00000 0.00002 0.00002 1.88381 A60 1.88297 0.00000 -0.00002 -0.00006 -0.00007 1.88290 D1 3.11890 -0.00027 0.00030 -0.00065 -0.00035 3.11856 D2 -0.02056 0.00027 -0.00038 0.00097 0.00059 -0.01998 D3 0.00708 -0.00027 0.00052 -0.00001 0.00050 0.00759 D4 -3.13238 0.00028 -0.00017 0.00160 0.00144 -3.13094 D5 2.13521 0.00000 0.00047 0.00133 0.00181 2.13702 D6 -2.07531 0.00000 0.00051 0.00138 0.00189 -2.07342 D7 0.02928 0.00000 0.00049 0.00129 0.00178 0.03106 D8 -1.03499 0.00000 0.00026 0.00072 0.00098 -1.03401 D9 1.03767 0.00000 0.00030 0.00077 0.00107 1.03874 D10 -3.14092 0.00000 0.00028 0.00068 0.00096 -3.13996 D11 -1.39626 0.00104 0.00000 0.00000 0.00000 -1.39626 D12 2.87579 0.00054 0.00003 -0.00042 -0.00039 2.87541 D13 0.68486 0.00055 0.00034 0.00105 0.00139 0.68625 D14 1.74324 0.00050 0.00067 -0.00158 -0.00091 1.74233 D15 -0.26789 0.00000 0.00070 -0.00200 -0.00130 -0.26919 D16 -2.45882 0.00002 0.00101 -0.00053 0.00048 -2.45835 D17 0.95754 0.00010 0.00109 0.00195 0.00303 0.96058 D18 3.05486 0.00010 0.00107 0.00194 0.00301 3.05787 D19 -1.12121 0.00010 0.00105 0.00193 0.00298 -1.11823 D20 -1.07434 -0.00015 0.00085 0.00133 0.00219 -1.07216 D21 1.02297 -0.00016 0.00083 0.00133 0.00216 1.02513 D22 3.13009 -0.00016 0.00081 0.00131 0.00213 3.13222 D23 -3.07005 0.00005 0.00100 0.00160 0.00260 -3.06746 D24 -0.97274 0.00005 0.00098 0.00160 0.00257 -0.97016 D25 1.13438 0.00005 0.00096 0.00158 0.00254 1.13692 D26 1.02670 0.00012 0.00346 0.00291 0.00636 1.03306 D27 -1.11597 0.00011 0.00383 0.00319 0.00702 -1.10895 D28 3.11768 0.00012 0.00325 0.00219 0.00544 3.12313 D29 3.12631 -0.00019 0.00389 0.00406 0.00794 3.13426 D30 0.98364 -0.00019 0.00426 0.00434 0.00860 0.99225 D31 -1.06588 -0.00019 0.00368 0.00334 0.00702 -1.05886 D32 -1.15998 0.00006 0.00359 0.00374 0.00732 -1.15266 D33 2.98053 0.00005 0.00396 0.00402 0.00798 2.98852 D34 0.93100 0.00006 0.00338 0.00302 0.00640 0.93741 D35 -3.13848 -0.00001 -0.00065 -0.00399 -0.00464 3.14007 D36 -1.05361 -0.00001 -0.00060 -0.00340 -0.00400 -1.05761 D37 1.03402 -0.00001 -0.00063 -0.00374 -0.00438 1.02964 D38 -0.96006 0.00001 -0.00076 -0.00352 -0.00428 -0.96434 D39 1.12481 0.00002 -0.00071 -0.00294 -0.00365 1.12117 D40 -3.07075 0.00001 -0.00075 -0.00327 -0.00402 -3.07477 D41 1.08373 0.00000 -0.00036 -0.00326 -0.00362 1.08012 D42 -3.11458 0.00000 -0.00031 -0.00267 -0.00298 -3.11756 D43 -1.02696 0.00000 -0.00035 -0.00301 -0.00336 -1.03032 D44 -2.89621 0.00000 0.00061 -0.00394 -0.00332 -2.89953 D45 -0.81902 -0.00001 0.00104 -0.00311 -0.00207 -0.82109 D46 1.30219 0.00000 0.00074 -0.00357 -0.00283 1.29935 D47 1.23795 0.00000 0.00103 -0.00313 -0.00210 1.23585 D48 -2.96805 0.00000 0.00146 -0.00231 -0.00085 -2.96889 D49 -0.84684 0.00001 0.00116 -0.00277 -0.00161 -0.84845 D50 -0.84172 0.00000 0.00089 -0.00315 -0.00227 -0.84399 D51 1.23547 0.00000 0.00131 -0.00233 -0.00101 1.23445 D52 -2.92652 0.00001 0.00101 -0.00278 -0.00177 -2.92829 D53 1.13631 0.00002 0.01113 0.03595 0.04708 1.18339 D54 -2.01262 0.00003 0.01225 0.03942 0.05168 -1.96095 D55 -3.05545 0.00000 0.01072 0.03458 0.04530 -3.01015 D56 0.07881 0.00000 0.01184 0.03805 0.04989 0.12870 D57 -0.98277 -0.00001 0.01071 0.03453 0.04525 -0.93752 D58 2.15148 0.00000 0.01183 0.03801 0.04984 2.20133 D59 3.13626 0.00000 0.00120 0.00389 0.00510 3.14136 D60 -0.00307 0.00001 0.00147 0.00470 0.00617 0.00310 D61 0.00164 0.00000 0.00014 0.00059 0.00073 0.00237 D62 -3.13769 0.00000 0.00040 0.00140 0.00180 -3.13589 D63 -3.13409 -0.00001 -0.00123 -0.00392 -0.00516 -3.13925 D64 0.00565 0.00000 -0.00135 -0.00418 -0.00553 0.00012 D65 0.00039 0.00000 -0.00015 -0.00056 -0.00071 -0.00032 D66 3.14013 0.00000 -0.00027 -0.00082 -0.00108 3.13905 D67 -0.00236 0.00000 -0.00002 -0.00015 -0.00017 -0.00254 D68 3.14104 0.00000 0.00005 0.00009 0.00014 3.14118 D69 3.13700 0.00000 -0.00029 -0.00095 -0.00123 3.13577 D70 -0.00278 0.00000 -0.00021 -0.00070 -0.00092 -0.00370 D71 0.00101 0.00000 -0.00009 -0.00035 -0.00044 0.00058 D72 -3.14010 0.00000 0.00002 0.00008 0.00010 -3.14000 D73 3.14079 0.00000 -0.00016 -0.00059 -0.00075 3.14004 D74 -0.00032 0.00000 -0.00005 -0.00016 -0.00021 -0.00053 D75 0.00098 0.00000 0.00008 0.00038 0.00046 0.00144 D76 -3.14066 0.00000 0.00019 0.00066 0.00085 -3.13981 D77 -3.14110 0.00000 -0.00003 -0.00005 -0.00008 -3.14118 D78 0.00045 0.00000 0.00008 0.00023 0.00031 0.00076 D79 -0.00169 0.00000 0.00004 0.00008 0.00012 -0.00157 D80 -3.14146 0.00000 0.00016 0.00034 0.00050 -3.14096 D81 3.13994 0.00000 -0.00007 -0.00019 -0.00026 3.13968 D82 0.00018 0.00000 0.00005 0.00006 0.00011 0.00029 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.162436 0.001800 NO RMS Displacement 0.032067 0.001200 NO Predicted change in Energy=-1.414585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367195 0.684723 0.327890 2 6 0 0.451200 -0.175485 0.944336 3 6 0 1.532630 0.104647 1.973430 4 1 0 2.430184 0.460545 1.439254 5 6 0 1.939518 -1.217940 2.667368 6 1 0 2.242524 -1.969012 1.926006 7 1 0 2.776384 -1.075213 3.357733 8 1 0 1.104358 -1.644815 3.236583 9 14 0 1.134241 1.443439 3.299211 10 6 0 -0.406384 0.947177 4.279663 11 1 0 -0.652468 1.694790 5.042947 12 1 0 -1.267737 0.858814 3.608029 13 1 0 -0.284755 -0.017879 4.784915 14 6 0 0.881604 3.173469 2.557341 15 1 0 0.906005 3.922980 3.357532 16 1 0 1.669266 3.434404 1.840491 17 1 0 -0.080966 3.271619 2.044097 18 6 0 2.635095 1.555116 4.455951 19 6 0 3.862647 2.060982 3.985055 20 6 0 4.981390 2.154415 4.813492 21 6 0 4.899180 1.743676 6.145712 22 6 0 3.694801 1.240868 6.638659 23 6 0 2.580485 1.148734 5.801212 24 1 0 1.652320 0.754112 6.208081 25 1 0 3.621728 0.920401 7.675130 26 1 0 5.768316 1.816345 6.794623 27 1 0 5.915924 2.548815 4.421800 28 1 0 3.951807 2.393159 2.951797 29 6 0 -1.389793 0.295003 -0.703030 30 1 0 -2.400408 0.605119 -0.403408 31 1 0 -1.189329 0.778068 -1.669524 32 1 0 -1.403466 -0.788508 -0.864898 33 1 0 -0.297691 1.750068 0.542855 34 1 0 0.342459 -1.232008 0.681078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337809 0.000000 3 C 2.579462 1.518881 0.000000 4 H 3.018395 2.136786 1.103454 0.000000 5 C 3.796604 2.504125 1.548013 2.136897 0.000000 6 H 4.050545 2.718319 2.192319 2.484933 1.097971 7 H 4.707378 3.469939 2.203472 2.481727 1.094221 8 H 4.006583 2.799990 2.199907 3.069324 1.097142 9 Si 3.414485 2.938179 1.925817 2.470827 2.851426 10 C 3.960672 3.622185 3.128633 4.043619 3.576378 11 H 4.830463 4.638386 4.089638 4.900276 4.565716 12 H 3.405964 3.334633 3.329074 4.305441 3.935001 13 H 4.512817 3.913633 3.349977 4.335116 3.297202 14 C 3.567044 3.741995 3.190995 3.317857 4.518380 15 H 4.613684 4.777843 4.109509 4.241623 5.289001 16 H 3.741107 3.913832 3.335210 3.095775 4.732976 17 H 3.117583 3.657212 3.555052 3.817570 4.962555 18 C 5.178051 4.482836 3.079318 3.215671 3.372342 19 C 5.758516 5.087802 3.647309 3.330834 4.023189 20 C 7.133581 6.396986 4.915429 4.556680 5.023107 21 C 7.918531 7.107885 5.606069 5.467460 5.443312 22 C 7.525617 6.704649 5.265961 5.407585 4.989780 23 C 6.233889 5.465954 4.103661 4.418470 3.979065 24 H 6.217708 5.478490 4.285837 4.840761 4.063018 25 H 8.363551 7.520426 6.126922 6.365328 5.699124 26 H 8.985749 8.152605 6.641901 6.454557 6.395374 27 H 7.727387 7.026932 5.584061 5.040520 5.751371 28 H 5.334550 4.783523 3.470866 2.887581 4.143699 29 C 1.503458 2.514842 3.967396 4.382808 4.973218 30 H 2.162196 3.249219 4.622621 5.172130 5.620336 31 H 2.162009 3.229994 4.597137 4.781861 5.708096 32 H 2.160326 2.662500 4.180250 4.643933 4.882300 33 H 1.089036 2.104704 2.846758 3.147650 4.281090 34 H 2.074176 1.094244 2.207561 2.792519 2.548753 6 7 8 9 10 6 H 0.000000 7 H 1.770232 0.000000 8 H 1.765825 1.770535 0.000000 9 Si 3.841719 3.007269 3.089033 0.000000 10 C 4.589180 3.882014 3.176284 1.892377 0.000000 11 H 5.614245 4.719099 4.183581 2.509208 1.096396 12 H 4.811209 4.489769 3.468857 2.491316 1.095824 13 H 4.285723 3.539121 2.640812 2.521174 1.096087 14 C 5.356845 4.720394 4.871021 1.899263 3.095429 15 H 6.208955 5.336689 5.572640 2.490706 3.380546 16 H 5.434413 4.885118 5.297797 2.525481 4.055142 17 H 5.733826 5.365169 5.195992 2.528692 3.241401 18 C 4.355939 2.853888 3.750942 1.898178 3.106648 19 C 4.806800 3.377754 4.679882 2.880267 4.421763 20 C 5.730759 4.172743 5.652624 4.195126 5.547117 21 C 6.216734 4.497247 5.860509 4.729427 5.680279 22 C 5.884006 4.119733 5.158650 4.213005 4.740341 23 C 4.985156 3.309820 4.069421 2.904906 3.358143 24 H 5.108807 3.568534 3.858097 3.033991 2.827425 25 H 6.580527 4.830839 5.711233 5.060615 5.268359 26 H 7.103771 5.396756 6.811151 5.816495 6.723645 27 H 6.335109 4.911469 6.491720 5.034535 6.523574 28 H 4.796085 3.684564 4.949172 2.993550 4.779951 29 C 5.023080 5.976983 5.050173 4.869044 5.120513 30 H 5.797340 6.615805 5.531287 5.187092 5.101401 31 H 5.679076 6.665946 5.933064 5.525398 6.002868 32 H 4.740884 5.948441 4.883092 5.362960 5.520260 33 H 4.711407 5.035443 4.554903 3.121210 3.823635 34 H 2.388152 3.621195 2.698427 3.826167 4.273105 11 12 13 14 15 11 H 0.000000 12 H 1.770989 0.000000 13 H 1.770601 1.766326 0.000000 14 C 3.273851 3.328849 4.062903 0.000000 15 H 3.199108 3.765238 4.357258 1.096663 0.000000 16 H 4.321160 4.287638 4.940252 1.096527 1.767113 17 H 3.436001 3.110617 4.286539 1.095259 1.767342 18 C 3.342476 4.054122 3.332874 3.049347 3.130983 19 C 4.651827 5.282821 4.707694 3.487494 3.550008 20 C 5.657231 6.494868 5.696662 4.789252 4.675083 21 C 5.660325 6.727086 5.641633 5.573297 5.335613 22 C 4.653073 5.827304 4.567020 5.320356 5.073155 23 C 3.365283 4.438797 3.256293 4.184309 4.058558 24 H 2.748538 3.911262 2.524605 4.446930 4.327162 25 H 5.079057 6.360187 4.949173 6.227067 5.918807 26 H 6.656546 7.783142 6.636487 6.608804 6.316135 27 H 6.652740 7.424507 6.720727 5.404700 5.302856 28 H 5.104898 5.479827 5.207868 3.192276 3.432475 29 C 5.959808 4.349484 5.606831 4.906611 5.909406 30 H 5.822840 4.175995 5.637626 5.112148 6.007100 31 H 6.796018 5.278752 6.565940 5.281391 6.289053 32 H 6.452394 4.768560 5.810832 5.712313 6.735035 33 H 4.514394 3.336257 4.595746 2.734038 3.754044 34 H 5.346207 3.940978 4.325388 4.818637 5.835657 16 17 18 19 20 16 H 0.000000 17 H 1.769538 0.000000 18 C 3.362318 4.017513 0.000000 19 C 3.361007 4.559062 1.408733 0.000000 20 C 4.631120 5.877511 2.447876 1.395214 0.000000 21 C 5.641439 6.630212 2.831418 2.417338 1.396523 22 C 5.651266 6.284136 2.446619 2.782512 2.412699 23 C 4.662823 5.070096 1.406362 2.403031 2.784121 24 H 5.124460 5.165354 2.162732 3.396365 3.871489 25 H 6.646453 7.137696 3.426284 3.869834 3.400066 26 H 6.630516 7.674595 3.918507 3.403688 2.158338 27 H 5.047923 6.491425 3.428183 2.155150 1.087348 28 H 2.743937 4.225976 2.167609 1.088997 2.140782 29 C 5.067858 4.256757 6.663535 7.258441 8.630261 30 H 5.440789 4.298874 7.062023 7.784858 9.171004 31 H 5.248609 4.608388 7.263020 7.690422 9.055473 32 H 5.881649 5.166806 7.079122 7.705425 9.037216 33 H 2.896510 2.148445 4.894034 5.408681 6.802245 34 H 4.987991 4.724380 5.222442 5.843952 7.075619 21 22 23 24 25 21 C 0.000000 22 C 1.395114 0.000000 23 C 2.418467 1.396963 0.000000 24 H 3.394882 2.143375 1.087547 0.000000 25 H 2.156104 1.087341 2.155897 2.461392 0.000000 26 H 1.087089 2.157536 3.405119 4.291129 2.487137 27 H 2.157287 3.399791 3.871454 4.958837 4.301072 28 H 3.394177 3.871277 3.398277 4.310162 4.958614 29 C 9.410373 8.980432 7.667929 7.564965 9.782640 30 H 9.872755 9.335227 7.975094 7.756197 10.081087 31 H 9.953907 9.648565 8.376203 8.374497 10.511379 32 H 9.761350 9.295916 8.003861 7.857768 10.055099 33 H 7.641958 7.304664 6.024601 6.073653 8.180437 34 H 7.712368 7.269531 6.073917 6.017322 8.018930 26 27 28 29 30 26 H 0.000000 27 H 2.487687 0.000000 28 H 4.289491 2.458229 0.000000 29 C 10.477014 9.204187 6.803875 0.000000 30 H 10.954761 9.809280 7.403049 1.098767 0.000000 31 H 11.005845 9.524935 7.099043 1.098930 1.760589 32 H 10.811474 9.626025 7.305417 1.095621 1.774560 33 H 8.711225 7.368394 4.926947 2.205024 2.574440 34 H 8.723979 7.703968 5.596910 2.692252 3.474834 31 32 33 34 31 H 0.000000 32 H 1.774102 0.000000 33 H 2.575737 3.106263 0.000000 34 H 3.451393 2.373813 3.053142 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2684544 0.3026783 0.2986742 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4226817144 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000467 0.000827 -0.000258 Rot= 1.000000 -0.000224 -0.000241 -0.000380 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937323667 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000933608 0.000142809 -0.001033358 2 6 -0.001518218 0.000075641 0.001547007 3 6 0.001064607 -0.001488728 -0.000602860 4 1 -0.000436229 0.001279330 0.000091499 5 6 0.000021017 0.000032352 -0.000039466 6 1 0.000005575 -0.000001013 -0.000010294 7 1 0.000002331 -0.000005329 -0.000010317 8 1 0.000013442 -0.000003223 -0.000010297 9 14 -0.000066269 -0.000013569 -0.000029048 10 6 -0.000010762 -0.000009110 0.000010573 11 1 -0.000003752 -0.000012732 -0.000000309 12 1 0.000003218 -0.000005185 -0.000010113 13 1 0.000008032 -0.000005729 0.000006230 14 6 0.000006460 -0.000008683 -0.000012305 15 1 -0.000021208 -0.000007417 0.000008489 16 1 -0.000002893 -0.000018008 0.000004798 17 1 0.000025719 0.000040368 0.000069373 18 6 0.000043709 0.000071635 -0.000072286 19 6 -0.000019526 0.000008448 0.000021210 20 6 0.000004918 0.000007997 0.000020259 21 6 0.000017228 -0.000004540 -0.000006409 22 6 -0.000031605 -0.000004798 0.000000547 23 6 0.000013427 -0.000001022 0.000001336 24 1 0.000006426 -0.000014487 0.000016323 25 1 0.000000287 -0.000001822 0.000001094 26 1 -0.000002660 0.000002058 0.000001462 27 1 -0.000007504 0.000012168 0.000000240 28 1 -0.000003822 -0.000017864 0.000038357 29 6 0.000005346 -0.000024432 -0.000008541 30 1 -0.000000222 -0.000000849 -0.000000532 31 1 -0.000005270 0.000010501 0.000002000 32 1 0.000005411 0.000008851 -0.000000001 33 1 -0.000029102 -0.000040403 -0.000005328 34 1 -0.000021719 -0.000003215 0.000010668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547007 RMS 0.000346583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030978 RMS 0.000126747 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.33D-07 DEPred=-1.41D-06 R= 3.77D-01 Trust test= 3.77D-01 RLast= 1.22D-01 DXMaxT set to 7.38D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00019 0.00045 0.00117 0.00239 0.00253 Eigenvalues --- 0.00318 0.00869 0.01182 0.01981 0.02034 Eigenvalues --- 0.02078 0.02135 0.02176 0.02429 0.02514 Eigenvalues --- 0.02640 0.02650 0.02748 0.02775 0.03025 Eigenvalues --- 0.03334 0.03565 0.03902 0.04081 0.04424 Eigenvalues --- 0.04962 0.05017 0.05188 0.05274 0.05430 Eigenvalues --- 0.07009 0.07101 0.08149 0.08731 0.11388 Eigenvalues --- 0.11918 0.12161 0.12225 0.12657 0.12945 Eigenvalues --- 0.13309 0.13540 0.14047 0.14240 0.14478 Eigenvalues --- 0.14820 0.14981 0.15207 0.15579 0.15987 Eigenvalues --- 0.16025 0.16031 0.16133 0.16330 0.16740 Eigenvalues --- 0.17033 0.18011 0.18698 0.19525 0.19693 Eigenvalues --- 0.19726 0.21120 0.21694 0.22075 0.22933 Eigenvalues --- 0.27505 0.31755 0.32051 0.33322 0.33591 Eigenvalues --- 0.33715 0.33774 0.33885 0.33949 0.34019 Eigenvalues --- 0.34056 0.34111 0.34191 0.34385 0.34559 Eigenvalues --- 0.34669 0.35011 0.35125 0.35138 0.35149 Eigenvalues --- 0.35234 0.35455 0.35733 0.36815 0.41464 Eigenvalues --- 0.41895 0.45405 0.46212 0.48259 0.60250 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.90913561D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49380 -0.47605 0.81166 0.14775 0.02285 Iteration 1 RMS(Cart)= 0.03187725 RMS(Int)= 0.00032731 Iteration 2 RMS(Cart)= 0.00054816 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52809 -0.00001 -0.00003 0.00000 -0.00003 2.52806 R2 2.84112 0.00000 0.00001 -0.00001 0.00000 2.84112 R3 2.05798 -0.00004 0.00000 0.00000 0.00000 2.05798 R4 2.87027 0.00007 0.00024 0.00004 0.00028 2.87055 R5 2.06782 0.00000 0.00000 0.00000 0.00001 2.06783 R6 2.08523 0.00001 0.00011 0.00000 0.00011 2.08534 R7 2.92532 -0.00003 -0.00030 0.00000 -0.00030 2.92502 R8 3.63927 0.00005 -0.00009 0.00007 -0.00002 3.63925 R9 2.07486 0.00001 0.00004 0.00000 0.00004 2.07490 R10 2.06778 -0.00001 -0.00010 0.00000 -0.00010 2.06767 R11 2.07330 -0.00001 -0.00009 0.00001 -0.00008 2.07322 R12 3.57607 0.00001 -0.00006 0.00003 -0.00003 3.57604 R13 3.58909 -0.00002 0.00015 -0.00002 0.00013 3.58922 R14 3.58704 0.00004 0.00017 0.00002 0.00019 3.58722 R15 2.07189 0.00000 0.00002 -0.00001 0.00001 2.07190 R16 2.07081 0.00000 -0.00004 0.00000 -0.00004 2.07077 R17 2.07130 0.00000 0.00001 0.00001 0.00002 2.07132 R18 2.07239 0.00000 0.00001 -0.00001 0.00001 2.07240 R19 2.07214 0.00000 0.00003 0.00000 0.00003 2.07216 R20 2.06974 -0.00005 -0.00002 -0.00001 -0.00003 2.06971 R21 2.66212 -0.00003 -0.00001 -0.00004 -0.00004 2.66208 R22 2.65764 0.00003 -0.00007 0.00005 -0.00003 2.65761 R23 2.63657 0.00002 -0.00001 0.00002 0.00001 2.63658 R24 2.05791 -0.00004 0.00002 -0.00002 -0.00001 2.05790 R25 2.63905 -0.00001 0.00009 -0.00002 0.00007 2.63912 R26 2.05479 0.00000 -0.00001 0.00000 -0.00001 2.05478 R27 2.63638 0.00000 -0.00004 0.00000 -0.00003 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63988 -0.00002 0.00003 -0.00001 0.00002 2.63990 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05517 0.00000 -0.00005 0.00001 -0.00004 2.05512 R32 2.07637 0.00000 0.00002 -0.00001 0.00002 2.07638 R33 2.07668 0.00000 -0.00002 0.00001 -0.00002 2.07666 R34 2.07042 -0.00001 -0.00003 0.00000 -0.00003 2.07039 A1 2.17168 -0.00002 0.00001 0.00001 0.00002 2.17170 A2 2.09326 0.00003 0.00014 -0.00007 0.00007 2.09333 A3 2.01788 -0.00001 -0.00013 0.00005 -0.00007 2.01781 A4 2.25127 0.00014 0.00029 -0.00003 0.00026 2.25154 A5 2.03665 -0.00008 -0.00017 0.00003 -0.00014 2.03651 A6 1.99526 -0.00006 -0.00012 0.00000 -0.00012 1.99514 A7 1.88665 0.00000 -0.00078 -0.00008 -0.00086 1.88580 A8 1.91059 0.00005 -0.00001 0.00001 0.00000 1.91059 A9 2.03461 -0.00003 -0.00071 -0.00025 -0.00096 2.03365 A10 1.85331 0.00037 0.00014 0.00010 0.00023 1.85354 A11 1.85179 -0.00036 -0.00035 0.00025 -0.00010 1.85169 A12 1.91741 0.00000 0.00172 0.00000 0.00172 1.91913 A13 1.93296 0.00000 -0.00003 -0.00002 -0.00004 1.93292 A14 1.95240 0.00001 0.00005 0.00000 0.00005 1.95245 A15 1.94433 0.00000 0.00003 0.00003 0.00005 1.94439 A16 1.87986 0.00000 0.00003 0.00000 0.00003 1.87989 A17 1.86945 0.00000 -0.00006 0.00001 -0.00005 1.86940 A18 1.88136 0.00000 -0.00002 -0.00003 -0.00005 1.88131 A19 1.92068 -0.00002 0.00140 -0.00034 0.00106 1.92174 A20 1.97344 0.00004 -0.00130 0.00011 -0.00119 1.97225 A21 1.87220 0.00001 0.00028 0.00020 0.00048 1.87267 A22 1.91024 0.00001 0.00057 -0.00003 0.00055 1.91078 A23 1.92134 0.00001 -0.00004 0.00001 -0.00003 1.92131 A24 1.86463 -0.00004 -0.00097 0.00006 -0.00092 1.86371 A25 1.94400 0.00000 0.00034 0.00010 0.00045 1.94445 A26 1.92146 -0.00001 -0.00024 -0.00008 -0.00032 1.92114 A27 1.95992 0.00000 -0.00023 -0.00009 -0.00032 1.95960 A28 1.88100 0.00000 -0.00046 0.00007 -0.00039 1.88061 A29 1.88007 0.00000 0.00010 0.00001 0.00011 1.88018 A30 1.87418 0.00001 0.00049 -0.00001 0.00048 1.87466 A31 1.91195 -0.00001 -0.00042 0.00002 -0.00040 1.91155 A32 1.95689 -0.00003 -0.00125 -0.00006 -0.00131 1.95558 A33 1.96229 0.00005 0.00171 -0.00005 0.00166 1.96395 A34 1.87380 0.00002 -0.00025 0.00005 -0.00019 1.87361 A35 1.87573 -0.00003 -0.00021 0.00000 -0.00021 1.87552 A36 1.87929 0.00001 0.00037 0.00004 0.00042 1.87971 A37 2.10182 0.00009 0.00039 0.00026 0.00065 2.10247 A38 2.13556 -0.00006 -0.00053 -0.00016 -0.00069 2.13487 A39 2.04580 -0.00003 0.00012 -0.00010 0.00002 2.04582 A40 2.12267 0.00002 -0.00003 0.00006 0.00003 2.12270 A41 2.09213 -0.00001 -0.00019 0.00003 -0.00015 2.09198 A42 2.06838 -0.00001 0.00022 -0.00009 0.00013 2.06851 A43 2.09385 0.00000 -0.00006 0.00002 -0.00004 2.09382 A44 2.09388 -0.00001 0.00004 -0.00004 0.00000 2.09388 A45 2.09545 0.00000 0.00002 0.00002 0.00004 2.09549 A46 2.08735 -0.00001 0.00004 -0.00006 -0.00001 2.08734 A47 2.09753 0.00001 -0.00003 0.00003 -0.00001 2.09753 A48 2.09830 0.00001 -0.00001 0.00003 0.00002 2.09832 A49 2.09505 0.00000 0.00001 0.00002 0.00003 2.09508 A50 2.09560 0.00000 -0.00005 0.00001 -0.00004 2.09556 A51 2.09253 0.00000 0.00004 -0.00003 0.00001 2.09254 A52 2.12163 0.00002 -0.00008 0.00006 -0.00002 2.12161 A53 2.08961 0.00001 0.00005 0.00007 0.00012 2.08974 A54 2.07194 -0.00003 0.00002 -0.00013 -0.00010 2.07184 A55 1.94492 0.00000 -0.00004 0.00002 -0.00003 1.94489 A56 1.94448 0.00000 -0.00001 -0.00001 -0.00002 1.94446 A57 1.94566 0.00000 0.00003 -0.00003 0.00001 1.94566 A58 1.85828 0.00000 -0.00005 0.00000 -0.00005 1.85823 A59 1.88381 0.00000 -0.00001 0.00002 0.00001 1.88383 A60 1.88290 0.00000 0.00008 0.00000 0.00008 1.88298 D1 3.11856 -0.00027 0.00008 -0.00020 -0.00012 3.11844 D2 -0.01998 0.00026 -0.00027 0.00016 -0.00011 -0.02008 D3 0.00759 -0.00028 -0.00086 -0.00017 -0.00103 0.00656 D4 -3.13094 0.00025 -0.00121 0.00020 -0.00102 -3.13196 D5 2.13702 0.00000 -0.00190 0.00015 -0.00175 2.13526 D6 -2.07342 -0.00001 -0.00201 0.00016 -0.00185 -2.07527 D7 0.03106 0.00000 -0.00189 0.00013 -0.00176 0.02931 D8 -1.03401 0.00000 -0.00099 0.00012 -0.00087 -1.03488 D9 1.03874 0.00000 -0.00109 0.00012 -0.00097 1.03777 D10 -3.13996 0.00000 -0.00097 0.00010 -0.00088 -3.14084 D11 -1.39626 0.00103 0.00000 0.00000 0.00000 -1.39626 D12 2.87541 0.00056 0.00027 -0.00008 0.00019 2.87560 D13 0.68625 0.00055 -0.00151 0.00010 -0.00141 0.68484 D14 1.74233 0.00051 0.00034 -0.00036 -0.00001 1.74232 D15 -0.26919 0.00004 0.00061 -0.00044 0.00018 -0.26901 D16 -2.45835 0.00003 -0.00116 -0.00026 -0.00142 -2.45977 D17 0.96058 0.00007 -0.00334 0.00000 -0.00334 0.95724 D18 3.05787 0.00007 -0.00329 -0.00001 -0.00329 3.05457 D19 -1.11823 0.00008 -0.00327 -0.00002 -0.00329 -1.12152 D20 -1.07216 -0.00015 -0.00249 0.00003 -0.00246 -1.07462 D21 1.02513 -0.00015 -0.00244 0.00002 -0.00242 1.02272 D22 3.13222 -0.00015 -0.00242 0.00001 -0.00241 3.12981 D23 -3.06746 0.00007 -0.00298 -0.00031 -0.00329 -3.07075 D24 -0.97016 0.00007 -0.00293 -0.00032 -0.00325 -0.97341 D25 1.13692 0.00008 -0.00291 -0.00033 -0.00324 1.13368 D26 1.03306 0.00010 -0.00837 -0.00043 -0.00880 1.02426 D27 -1.10895 0.00007 -0.00922 -0.00023 -0.00945 -1.11840 D28 3.12313 0.00010 -0.00746 -0.00049 -0.00795 3.11517 D29 3.13426 -0.00019 -0.01008 -0.00050 -0.01058 3.12368 D30 0.99225 -0.00021 -0.01093 -0.00030 -0.01123 0.98102 D31 -1.05886 -0.00019 -0.00917 -0.00056 -0.00973 -1.06859 D32 -1.15266 0.00005 -0.00928 -0.00026 -0.00953 -1.16219 D33 2.98852 0.00003 -0.01013 -0.00006 -0.01019 2.97833 D34 0.93741 0.00006 -0.00837 -0.00032 -0.00869 0.92872 D35 3.14007 -0.00001 0.00436 0.00067 0.00504 -3.13808 D36 -1.05761 -0.00001 0.00385 0.00077 0.00462 -1.05298 D37 1.02964 -0.00001 0.00415 0.00065 0.00480 1.03444 D38 -0.96434 0.00003 0.00407 0.00057 0.00463 -0.95970 D39 1.12117 0.00003 0.00355 0.00067 0.00422 1.12539 D40 -3.07477 0.00003 0.00386 0.00054 0.00440 -3.07037 D41 1.08012 -0.00001 0.00320 0.00063 0.00383 1.08394 D42 -3.11756 -0.00002 0.00269 0.00073 0.00341 -3.11415 D43 -1.03032 -0.00001 0.00299 0.00060 0.00359 -1.02673 D44 -2.89953 0.00001 0.00218 0.00011 0.00228 -2.89725 D45 -0.82109 0.00000 0.00080 0.00015 0.00095 -0.82013 D46 1.29935 0.00003 0.00163 0.00012 0.00175 1.30110 D47 1.23585 0.00000 0.00086 0.00048 0.00134 1.23719 D48 -2.96889 -0.00001 -0.00051 0.00053 0.00001 -2.96888 D49 -0.84845 0.00002 0.00031 0.00050 0.00081 -0.84764 D50 -0.84399 0.00001 0.00116 0.00045 0.00161 -0.84238 D51 1.23445 0.00001 -0.00021 0.00049 0.00028 1.23474 D52 -2.92829 0.00003 0.00061 0.00047 0.00108 -2.92721 D53 1.18339 0.00001 -0.04585 0.00024 -0.04560 1.13779 D54 -1.96095 0.00001 -0.05034 0.00057 -0.04977 -2.01072 D55 -3.01015 0.00000 -0.04402 -0.00004 -0.04406 -3.05421 D56 0.12870 0.00000 -0.04852 0.00029 -0.04823 0.08047 D57 -0.93752 -0.00002 -0.04393 -0.00003 -0.04396 -0.98148 D58 2.20133 -0.00001 -0.04842 0.00030 -0.04812 2.15320 D59 3.14136 0.00000 -0.00494 0.00029 -0.00465 3.13671 D60 0.00310 0.00000 -0.00598 0.00011 -0.00586 -0.00276 D61 0.00237 0.00000 -0.00067 -0.00002 -0.00069 0.00168 D62 -3.13589 -0.00001 -0.00170 -0.00020 -0.00190 -3.13779 D63 -3.13925 0.00000 0.00502 -0.00029 0.00472 -3.13453 D64 0.00012 0.00000 0.00541 -0.00024 0.00517 0.00530 D65 -0.00032 0.00000 0.00066 0.00002 0.00069 0.00037 D66 3.13905 0.00000 0.00106 0.00008 0.00114 3.14019 D67 -0.00254 0.00000 0.00015 0.00006 0.00021 -0.00233 D68 3.14118 0.00000 -0.00014 0.00000 -0.00014 3.14104 D69 3.13577 0.00001 0.00117 0.00023 0.00141 3.13717 D70 -0.00370 0.00001 0.00088 0.00017 0.00105 -0.00265 D71 0.00058 0.00000 0.00040 -0.00010 0.00030 0.00087 D72 -3.14000 0.00000 -0.00010 -0.00005 -0.00014 -3.14014 D73 3.14004 0.00000 0.00069 -0.00004 0.00065 3.14069 D74 -0.00053 0.00000 0.00020 0.00002 0.00021 -0.00032 D75 0.00144 0.00000 -0.00041 0.00011 -0.00030 0.00113 D76 -3.13981 0.00000 -0.00080 0.00005 -0.00076 -3.14057 D77 -3.14118 0.00000 0.00009 0.00005 0.00014 -3.14104 D78 0.00076 0.00000 -0.00031 -0.00001 -0.00031 0.00045 D79 -0.00157 0.00000 -0.00013 -0.00007 -0.00020 -0.00177 D80 -3.14096 0.00000 -0.00052 -0.00013 -0.00065 3.14157 D81 3.13968 0.00000 0.00026 -0.00001 0.00025 3.13993 D82 0.00029 0.00000 -0.00013 -0.00007 -0.00020 0.00009 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.157086 0.001800 NO RMS Displacement 0.031882 0.001200 NO Predicted change in Energy=-4.422940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376675 0.687060 0.333034 2 6 0 0.454413 -0.169032 0.938083 3 6 0 1.539250 0.114444 1.962882 4 1 0 2.429407 0.483614 1.425223 5 6 0 1.964113 -1.209017 2.643906 6 1 0 2.267161 -1.952212 1.894633 7 1 0 2.805756 -1.063553 3.327774 8 1 0 1.137994 -1.647343 3.217512 9 14 0 1.134410 1.440860 3.299094 10 6 0 -0.405071 0.932375 4.275036 11 1 0 -0.657219 1.675670 5.040560 12 1 0 -1.264564 0.841852 3.601344 13 1 0 -0.278538 -0.033833 4.776890 14 6 0 0.877293 3.175345 2.569080 15 1 0 0.900308 3.919142 3.374633 16 1 0 1.665383 3.442303 1.854901 17 1 0 -0.085096 3.276236 2.056058 18 6 0 2.633972 1.550647 4.457852 19 6 0 3.874681 2.014443 3.978274 20 6 0 4.990850 2.110366 4.809897 21 6 0 4.892773 1.744398 6.154082 22 6 0 3.675320 1.283292 6.655568 23 6 0 2.563663 1.188300 5.814898 24 1 0 1.625358 0.826087 6.228534 25 1 0 3.590096 0.997200 7.701131 26 1 0 5.759897 1.819035 6.805454 27 1 0 5.935809 2.471541 4.411253 28 1 0 3.976610 2.310033 2.935132 29 6 0 -1.401264 0.294329 -0.694763 30 1 0 -2.413490 0.589897 -0.385984 31 1 0 -1.212765 0.788223 -1.658176 32 1 0 -1.403272 -0.787796 -0.866079 33 1 0 -0.317759 1.751342 0.556253 34 1 0 0.355070 -1.224618 0.667440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337791 0.000000 3 C 2.579741 1.519027 0.000000 4 H 3.018007 2.136318 1.103514 0.000000 5 C 3.796647 2.504116 1.547854 2.136981 0.000000 6 H 4.048977 2.716758 2.192163 2.485944 1.097992 7 H 4.707546 3.469814 2.203326 2.480941 1.094166 8 H 4.007977 2.801514 2.199771 3.069368 1.097099 9 Si 3.413079 2.937435 1.925808 2.470774 2.852986 10 C 3.949730 3.617605 3.129768 4.044389 3.585970 11 H 4.818387 4.633462 4.090721 4.900909 4.575669 12 H 3.390303 3.327120 3.327920 4.302238 3.942982 13 H 4.503019 3.910491 3.353353 4.339860 3.310614 14 C 3.572660 3.744842 3.189793 3.311025 4.517678 15 H 4.618265 4.780039 4.108165 4.235705 5.288068 16 H 3.751992 3.917748 3.331999 3.085806 4.727214 17 H 3.123726 3.662077 3.555856 3.810435 4.966117 18 C 5.179180 4.482917 3.079930 3.221373 3.369697 19 C 5.755324 5.070361 3.622988 3.309127 3.977625 20 C 7.132911 6.384814 4.899259 4.545693 4.987079 21 C 7.922730 7.111041 5.609726 5.479038 5.442522 22 C 7.533167 6.721095 5.286804 5.435834 5.023272 23 C 6.240807 5.484032 4.128028 4.447904 4.020171 24 H 6.227711 5.509105 4.325463 4.882169 4.135935 25 H 8.373788 7.545291 6.157331 6.402967 5.752107 26 H 8.990612 8.156385 6.646051 6.467024 6.394963 27 H 7.724228 7.005800 5.556992 5.016282 5.695998 28 H 5.325040 4.747614 3.421492 2.830101 4.064317 29 C 1.503458 2.514841 3.967626 4.382261 4.973181 30 H 2.162184 3.248691 4.622486 5.171597 5.619585 31 H 2.161990 3.230539 4.597786 4.781794 5.708716 32 H 2.160318 2.662492 4.180370 4.642842 4.882286 33 H 1.089034 2.104729 2.847196 3.147883 4.281234 34 H 2.074076 1.094248 2.207610 2.791982 2.548663 6 7 8 9 10 6 H 0.000000 7 H 1.770224 0.000000 8 H 1.765778 1.770423 0.000000 9 Si 3.842990 3.011031 3.089283 0.000000 10 C 4.596519 3.897493 3.186589 1.892359 0.000000 11 H 5.622311 4.735945 4.193889 2.509537 1.096400 12 H 4.815884 4.502546 3.480762 2.491033 1.095803 13 H 4.297461 3.559934 2.653609 2.520917 1.096096 14 C 5.355227 4.718353 4.873064 1.899334 3.096071 15 H 6.207374 5.334809 5.573772 2.490460 3.381644 16 H 5.428122 4.875710 5.295219 2.524559 4.055067 17 H 5.735489 5.367314 5.204474 2.530007 3.243444 18 C 4.355991 2.853179 3.742129 1.898278 3.106680 19 C 4.760255 3.322621 4.634316 2.880862 4.424389 20 C 5.694013 4.128569 5.612536 4.195580 5.548847 21 C 6.221067 4.497582 5.850274 4.729522 5.679555 22 C 5.926036 4.163897 5.181397 4.212715 4.737053 23 C 5.031820 3.363813 4.101197 2.904448 3.354110 24 H 5.187827 3.657661 3.927038 3.033248 2.819591 25 H 6.645646 4.897769 5.754063 5.060154 5.263429 26 H 7.108985 5.397270 6.800815 5.816589 6.722798 27 H 6.273910 4.844383 6.435001 5.035139 6.526434 28 H 4.708672 3.592513 4.878350 2.994333 4.784601 29 C 5.020882 5.976928 5.052111 4.867758 5.108660 30 H 5.794137 6.615620 5.532040 5.185704 5.086860 31 H 5.678232 6.666130 5.935519 5.523559 5.989671 32 H 4.738088 5.948140 4.885957 5.362407 5.512392 33 H 4.710561 5.036002 4.555500 3.119034 3.808895 34 H 2.385684 3.620661 2.700840 3.825931 4.271438 11 12 13 14 15 11 H 0.000000 12 H 1.770724 0.000000 13 H 1.770684 1.766630 0.000000 14 C 3.272914 3.331413 4.063151 0.000000 15 H 3.199120 3.769322 4.356835 1.096668 0.000000 16 H 4.320173 4.289172 4.939673 1.096542 1.767003 17 H 3.434587 3.115330 4.289161 1.095245 1.767199 18 C 3.344715 4.053958 3.330926 3.048447 3.128693 19 C 4.667048 5.284779 4.699197 3.509681 3.583177 20 C 5.669466 6.496148 5.689035 4.803831 4.697253 21 C 5.661013 6.726356 5.639257 5.569913 5.328660 22 C 4.640378 5.824570 4.571350 5.301718 5.041124 23 C 3.348315 4.435671 3.263307 4.162635 4.022330 24 H 2.709840 3.905641 2.543924 4.412507 4.270531 25 H 5.057534 6.356109 4.957876 6.200127 5.872928 26 H 6.656935 7.782305 6.634070 6.605019 6.308453 27 H 6.670642 7.426790 6.710342 5.429321 5.341011 28 H 5.129095 5.483548 5.195389 3.238600 3.499432 29 C 5.946060 4.333013 5.595283 4.913730 5.915783 30 H 5.806097 4.157197 5.621595 5.123104 6.017256 31 H 6.780063 5.260049 6.554284 5.285489 6.292608 32 H 6.443108 4.757400 5.803154 5.719072 6.741320 33 H 4.497774 3.316051 4.582812 2.739965 3.758499 34 H 5.344210 3.937170 4.325160 4.821684 5.838189 16 17 18 19 20 16 H 0.000000 17 H 1.769807 0.000000 18 C 3.360340 4.017412 0.000000 19 C 3.380606 4.578960 1.408709 0.000000 20 C 4.643790 5.891358 2.447876 1.395217 0.000000 21 C 5.637543 6.627179 2.831416 2.417349 1.396562 22 C 5.634499 6.266422 2.446598 2.782486 2.412710 23 C 4.644245 5.050176 1.406347 2.403012 2.784146 24 H 5.096553 5.132099 2.162777 3.396368 3.871491 25 H 6.622798 7.111110 3.426271 3.869811 3.400071 26 H 6.626313 7.670993 3.918504 3.403699 2.158369 27 H 5.070883 6.515042 3.428170 2.155147 1.087342 28 H 2.791184 4.266588 2.167492 1.088994 2.140862 29 C 5.080832 4.265100 6.664151 7.254768 8.628927 30 H 5.458478 4.312934 7.061349 7.785703 9.172417 31 H 5.260190 4.610573 7.265293 7.691248 9.059187 32 H 5.891869 5.176179 7.078976 7.692665 9.027782 33 H 2.911819 2.151476 4.896475 5.418118 6.812027 34 H 4.990705 4.730718 5.221371 5.817285 7.054964 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418480 1.396972 0.000000 24 H 3.394825 2.143301 1.087524 0.000000 25 H 2.156069 1.087343 2.155913 2.461304 0.000000 26 H 1.087088 2.157532 3.405134 4.291060 2.487104 27 H 2.157340 3.399808 3.871472 4.958832 4.301087 28 H 3.394250 3.871255 3.398199 4.310102 4.958595 29 C 9.414047 8.987609 7.674341 7.574645 9.792790 30 H 9.873541 9.334766 7.973774 7.753703 10.080196 31 H 9.961087 9.656957 8.382620 8.381920 10.521777 32 H 9.763957 9.308957 8.017293 7.881038 10.075566 33 H 7.647574 7.305163 6.022704 6.066842 8.178591 34 H 7.714211 7.291869 6.098884 6.061748 8.054482 26 27 28 29 30 26 H 0.000000 27 H 2.487752 0.000000 28 H 4.289590 2.458348 0.000000 29 C 10.481422 9.200233 6.794169 0.000000 30 H 10.955903 9.811465 7.404191 1.098775 0.000000 31 H 11.014247 9.527520 7.095351 1.098921 1.760553 32 H 10.814758 9.609143 7.279347 1.095604 1.774562 33 H 8.717511 7.381519 4.940932 2.204974 2.574655 34 H 8.726465 7.669574 5.545425 2.692120 3.473772 31 32 33 34 31 H 0.000000 32 H 1.774132 0.000000 33 H 2.575332 3.106218 0.000000 34 H 3.452264 2.373660 3.053098 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713488 0.3028997 0.2981800 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4166867040 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000563 -0.000643 0.000149 Rot= 1.000000 0.000238 0.000263 0.000421 Ang= 0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937323290 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887741 0.000166463 -0.000984171 2 6 -0.001467890 0.000023998 0.001551279 3 6 0.001027781 -0.001425364 -0.000693926 4 1 -0.000438797 0.001249571 0.000120976 5 6 0.000008530 0.000007476 -0.000001837 6 1 0.000007056 0.000003454 -0.000006912 7 1 0.000006827 0.000003853 -0.000003385 8 1 0.000009274 -0.000003092 -0.000006461 9 14 -0.000006563 -0.000005766 -0.000005484 10 6 0.000002231 -0.000009476 -0.000002329 11 1 -0.000000770 -0.000011297 0.000005190 12 1 0.000003812 -0.000007106 -0.000000581 13 1 0.000001081 -0.000009640 0.000000301 14 6 -0.000001478 0.000007545 0.000002244 15 1 -0.000008397 -0.000006179 0.000006355 16 1 -0.000007631 0.000001522 0.000007174 17 1 -0.000005178 -0.000001489 0.000009610 18 6 -0.000006822 -0.000012204 0.000013856 19 6 0.000001415 0.000004348 -0.000003093 20 6 -0.000008636 0.000004305 -0.000004303 21 6 -0.000003027 0.000007812 0.000001734 22 6 0.000003547 -0.000004395 0.000002116 23 6 0.000002614 -0.000003418 0.000001725 24 1 -0.000000950 -0.000005493 -0.000006255 25 1 0.000000340 -0.000004971 -0.000000585 26 1 -0.000001669 0.000004232 0.000000783 27 1 -0.000003219 0.000010221 0.000001104 28 1 -0.000005623 0.000019088 0.000001467 29 6 -0.000000096 -0.000004959 -0.000003537 30 1 0.000000705 -0.000003387 0.000000231 31 1 -0.000000170 0.000003278 0.000000026 32 1 0.000004958 0.000001657 -0.000002443 33 1 -0.000003002 -0.000002293 0.000002041 34 1 0.000002005 0.000001706 -0.000002911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551279 RMS 0.000338496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026074 RMS 0.000123717 Search for a local minimum. Step number 7 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 3.78D-07 DEPred=-4.42D-07 R=-8.54D-01 Trust test=-8.54D-01 RLast= 1.20D-01 DXMaxT set to 3.69D-01 ITU= -1 0 0 1 1 1 0 Eigenvalues --- 0.00007 0.00059 0.00116 0.00186 0.00256 Eigenvalues --- 0.00313 0.01057 0.01206 0.01981 0.02029 Eigenvalues --- 0.02078 0.02131 0.02177 0.02423 0.02502 Eigenvalues --- 0.02603 0.02642 0.02768 0.02916 0.03210 Eigenvalues --- 0.03506 0.03591 0.03912 0.04385 0.04680 Eigenvalues --- 0.05089 0.05129 0.05243 0.05372 0.05777 Eigenvalues --- 0.07036 0.07102 0.07867 0.08847 0.11281 Eigenvalues --- 0.11776 0.12222 0.12422 0.12659 0.13033 Eigenvalues --- 0.13460 0.13584 0.14036 0.14324 0.14482 Eigenvalues --- 0.14961 0.15235 0.15356 0.15479 0.16016 Eigenvalues --- 0.16028 0.16129 0.16340 0.16673 0.16752 Eigenvalues --- 0.17060 0.18429 0.18906 0.19599 0.19685 Eigenvalues --- 0.20096 0.21579 0.22013 0.22470 0.25780 Eigenvalues --- 0.29506 0.31873 0.32974 0.33503 0.33574 Eigenvalues --- 0.33711 0.33775 0.33896 0.33963 0.34024 Eigenvalues --- 0.34072 0.34125 0.34240 0.34387 0.34645 Eigenvalues --- 0.35021 0.35126 0.35128 0.35139 0.35188 Eigenvalues --- 0.35365 0.35636 0.35955 0.41137 0.41875 Eigenvalues --- 0.42811 0.45409 0.46250 0.48366 0.60280 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is 6.88D-05 Eigenvector: D54 D58 D56 D53 D57 1 0.41815 0.40037 0.39891 0.36905 0.35127 D55 D28 D31 D44 D46 1 0.34981 -0.09073 -0.08899 -0.08483 -0.08317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.09561352D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77825 0.51376 -1.35452 0.99753 0.06499 Iteration 1 RMS(Cart)= 0.00172695 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52806 0.00000 0.00000 0.00000 0.00000 2.52806 R2 2.84112 0.00000 0.00000 0.00000 0.00001 2.84113 R3 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R4 2.87055 0.00000 0.00001 0.00000 0.00001 2.87055 R5 2.06783 0.00000 0.00000 0.00000 0.00000 2.06783 R6 2.08534 0.00000 0.00000 0.00001 0.00001 2.08535 R7 2.92502 0.00000 -0.00002 0.00001 -0.00001 2.92501 R8 3.63925 0.00000 0.00002 -0.00001 0.00001 3.63926 R9 2.07490 0.00000 0.00000 0.00000 0.00000 2.07491 R10 2.06767 0.00000 0.00000 -0.00001 0.00000 2.06767 R11 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 R12 3.57604 0.00000 -0.00001 0.00001 0.00000 3.57604 R13 3.58922 0.00000 -0.00002 0.00002 0.00000 3.58922 R14 3.58722 -0.00001 0.00001 0.00001 0.00002 3.58724 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07189 R16 2.07077 0.00000 -0.00001 0.00000 -0.00001 2.07076 R17 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 R18 2.07240 0.00000 0.00000 0.00000 -0.00001 2.07240 R19 2.07216 0.00000 0.00000 -0.00001 -0.00001 2.07215 R20 2.06971 0.00000 -0.00001 0.00000 -0.00001 2.06971 R21 2.66208 0.00000 0.00000 0.00000 -0.00001 2.66207 R22 2.65761 -0.00001 0.00000 0.00001 0.00001 2.65763 R23 2.63658 -0.00001 0.00000 0.00000 0.00000 2.63658 R24 2.05790 0.00000 -0.00001 0.00000 -0.00001 2.05789 R25 2.63912 0.00000 -0.00001 0.00000 0.00000 2.63912 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63635 0.00000 0.00000 0.00000 0.00001 2.63636 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63990 0.00000 0.00000 0.00000 -0.00001 2.63989 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R32 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 R33 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R34 2.07039 0.00000 0.00000 0.00000 -0.00001 2.07039 A1 2.17170 0.00000 0.00000 0.00000 0.00000 2.17170 A2 2.09333 0.00000 -0.00001 0.00000 -0.00001 2.09332 A3 2.01781 0.00000 0.00001 0.00000 0.00001 2.01782 A4 2.25154 0.00001 0.00000 -0.00001 -0.00001 2.25153 A5 2.03651 -0.00001 -0.00001 0.00001 0.00000 2.03650 A6 1.99514 0.00000 0.00001 0.00000 0.00001 1.99515 A7 1.88580 0.00000 0.00002 -0.00004 -0.00002 1.88578 A8 1.91059 0.00013 0.00000 0.00002 0.00002 1.91061 A9 2.03365 -0.00010 0.00000 -0.00004 -0.00003 2.03361 A10 1.85354 0.00036 0.00002 -0.00001 0.00001 1.85355 A11 1.85169 -0.00033 -0.00006 0.00002 -0.00003 1.85166 A12 1.91913 -0.00003 0.00002 0.00004 0.00005 1.91919 A13 1.93292 0.00000 0.00000 -0.00001 -0.00001 1.93291 A14 1.95245 0.00000 0.00000 0.00001 0.00001 1.95246 A15 1.94439 0.00000 0.00001 0.00002 0.00002 1.94441 A16 1.87989 0.00000 0.00001 0.00000 0.00001 1.87990 A17 1.86940 0.00000 -0.00001 -0.00001 -0.00002 1.86938 A18 1.88131 0.00000 -0.00001 0.00000 -0.00001 1.88130 A19 1.92174 0.00000 0.00002 0.00000 0.00002 1.92176 A20 1.97225 0.00001 -0.00002 -0.00003 -0.00006 1.97219 A21 1.87267 -0.00001 0.00003 0.00002 0.00005 1.87272 A22 1.91078 0.00000 0.00005 -0.00003 0.00002 1.91080 A23 1.92131 0.00001 -0.00003 0.00001 -0.00002 1.92129 A24 1.86371 -0.00001 -0.00005 0.00004 -0.00002 1.86369 A25 1.94445 0.00000 -0.00003 -0.00002 -0.00005 1.94440 A26 1.92114 -0.00001 0.00000 -0.00002 -0.00001 1.92113 A27 1.95960 0.00001 0.00001 0.00003 0.00005 1.95964 A28 1.88061 0.00000 0.00004 0.00000 0.00004 1.88065 A29 1.88018 0.00000 0.00000 -0.00001 -0.00001 1.88016 A30 1.87466 0.00000 -0.00002 0.00001 -0.00001 1.87465 A31 1.91155 0.00000 -0.00002 0.00004 0.00002 1.91157 A32 1.95558 0.00000 0.00001 0.00001 0.00003 1.95561 A33 1.96395 0.00000 0.00004 -0.00008 -0.00005 1.96391 A34 1.87361 0.00000 0.00001 0.00002 0.00004 1.87365 A35 1.87552 0.00000 -0.00003 0.00000 -0.00003 1.87550 A36 1.87971 0.00000 -0.00002 0.00001 -0.00001 1.87970 A37 2.10247 -0.00002 -0.00001 0.00004 0.00002 2.10250 A38 2.13487 0.00001 0.00002 -0.00003 -0.00001 2.13486 A39 2.04582 0.00001 -0.00001 -0.00001 -0.00002 2.04581 A40 2.12270 0.00000 0.00000 0.00000 0.00001 2.12270 A41 2.09198 0.00000 0.00001 0.00000 0.00001 2.09199 A42 2.06851 0.00000 -0.00001 -0.00001 -0.00001 2.06849 A43 2.09382 0.00000 0.00000 0.00000 0.00001 2.09383 A44 2.09388 0.00000 -0.00001 -0.00001 -0.00001 2.09386 A45 2.09549 0.00000 0.00001 0.00000 0.00001 2.09550 A46 2.08734 0.00000 0.00000 -0.00001 -0.00001 2.08733 A47 2.09753 0.00000 0.00000 0.00000 0.00001 2.09753 A48 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09507 A50 2.09556 0.00000 0.00000 0.00000 0.00001 2.09557 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12161 0.00000 0.00001 0.00001 0.00001 2.12162 A53 2.08974 -0.00001 -0.00001 0.00001 0.00000 2.08974 A54 2.07184 0.00001 0.00000 -0.00002 -0.00001 2.07182 A55 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A56 1.94446 0.00000 0.00001 -0.00001 0.00000 1.94446 A57 1.94566 0.00000 -0.00001 0.00000 -0.00001 1.94565 A58 1.85823 0.00000 0.00000 0.00000 0.00000 1.85823 A59 1.88383 0.00000 0.00000 0.00001 0.00001 1.88384 A60 1.88298 0.00000 0.00001 0.00000 0.00001 1.88299 D1 3.11844 -0.00026 0.00000 -0.00001 -0.00001 3.11843 D2 -0.02008 0.00026 0.00002 -0.00002 -0.00001 -0.02009 D3 0.00656 -0.00026 -0.00001 -0.00002 -0.00004 0.00652 D4 -3.13196 0.00026 0.00000 -0.00004 -0.00003 -3.13200 D5 2.13526 0.00000 -0.00003 -0.00003 -0.00006 2.13521 D6 -2.07527 0.00000 -0.00003 -0.00003 -0.00007 -2.07534 D7 0.02931 0.00000 -0.00002 -0.00004 -0.00006 0.02925 D8 -1.03488 0.00000 -0.00002 -0.00001 -0.00003 -1.03491 D9 1.03777 0.00000 -0.00002 -0.00002 -0.00004 1.03773 D10 -3.14084 0.00000 -0.00001 -0.00002 -0.00003 -3.14087 D11 -1.39626 0.00103 0.00000 0.00000 0.00000 -1.39626 D12 2.87560 0.00053 -0.00004 0.00002 -0.00001 2.87558 D13 0.68484 0.00053 -0.00005 -0.00002 -0.00008 0.68476 D14 1.74232 0.00051 -0.00002 0.00002 0.00000 1.74232 D15 -0.26901 0.00001 -0.00005 0.00004 -0.00001 -0.26902 D16 -2.45977 0.00002 -0.00007 -0.00001 -0.00008 -2.45984 D17 0.95724 0.00010 -0.00001 -0.00006 -0.00007 0.95716 D18 3.05457 0.00010 0.00000 -0.00007 -0.00006 3.05451 D19 -1.12152 0.00010 0.00000 -0.00005 -0.00005 -1.12157 D20 -1.07462 -0.00016 -0.00005 -0.00002 -0.00007 -1.07469 D21 1.02272 -0.00016 -0.00003 -0.00003 -0.00006 1.02266 D22 3.12981 -0.00016 -0.00004 -0.00001 -0.00005 3.12976 D23 -3.07075 0.00005 0.00000 -0.00006 -0.00006 -3.07081 D24 -0.97341 0.00005 0.00001 -0.00007 -0.00005 -0.97347 D25 1.13368 0.00005 0.00001 -0.00005 -0.00004 1.13364 D26 1.02426 0.00013 -0.00033 -0.00016 -0.00050 1.02376 D27 -1.11840 0.00012 -0.00040 -0.00010 -0.00050 -1.11890 D28 3.11517 0.00013 -0.00034 -0.00013 -0.00048 3.11470 D29 3.12368 -0.00018 -0.00034 -0.00022 -0.00056 3.12312 D30 0.98102 -0.00019 -0.00041 -0.00015 -0.00056 0.98045 D31 -1.06859 -0.00018 -0.00035 -0.00019 -0.00054 -1.06914 D32 -1.16219 0.00005 -0.00034 -0.00020 -0.00054 -1.16273 D33 2.97833 0.00005 -0.00041 -0.00013 -0.00054 2.97779 D34 0.92872 0.00006 -0.00035 -0.00017 -0.00052 0.92820 D35 -3.13808 -0.00001 -0.00020 -0.00030 -0.00049 -3.13857 D36 -1.05298 -0.00001 -0.00016 -0.00032 -0.00048 -1.05347 D37 1.03444 -0.00001 -0.00018 -0.00029 -0.00048 1.03396 D38 -0.95970 0.00000 -0.00018 -0.00036 -0.00054 -0.96024 D39 1.12539 0.00000 -0.00014 -0.00039 -0.00053 1.12486 D40 -3.07037 0.00000 -0.00016 -0.00036 -0.00052 -3.07089 D41 1.08394 0.00000 -0.00023 -0.00033 -0.00056 1.08339 D42 -3.11415 0.00000 -0.00019 -0.00035 -0.00055 -3.11470 D43 -1.02673 0.00000 -0.00021 -0.00033 -0.00054 -1.02726 D44 -2.89725 0.00000 0.00031 -0.00007 0.00024 -2.89701 D45 -0.82013 0.00000 0.00032 -0.00001 0.00031 -0.81982 D46 1.30110 0.00001 0.00033 -0.00004 0.00029 1.30139 D47 1.23719 0.00000 0.00026 -0.00002 0.00024 1.23743 D48 -2.96888 0.00000 0.00027 0.00004 0.00031 -2.96857 D49 -0.84764 0.00000 0.00028 0.00000 0.00029 -0.84735 D50 -0.84238 0.00000 0.00030 -0.00004 0.00026 -0.84212 D51 1.23474 0.00000 0.00032 0.00002 0.00033 1.23507 D52 -2.92721 0.00000 0.00033 -0.00002 0.00031 -2.92690 D53 1.13779 0.00001 0.00230 0.00019 0.00250 1.14028 D54 -2.01072 0.00001 0.00245 0.00024 0.00269 -2.00802 D55 -3.05421 0.00001 0.00233 0.00021 0.00254 -3.05167 D56 0.08047 0.00000 0.00247 0.00026 0.00274 0.08321 D57 -0.98148 0.00001 0.00234 0.00020 0.00254 -0.97894 D58 2.15320 0.00000 0.00249 0.00025 0.00274 2.15594 D59 3.13671 0.00000 0.00020 0.00004 0.00024 3.13695 D60 -0.00276 0.00000 0.00031 -0.00002 0.00029 -0.00247 D61 0.00168 0.00000 0.00006 -0.00001 0.00005 0.00174 D62 -3.13779 0.00001 0.00017 -0.00006 0.00010 -3.13768 D63 -3.13453 0.00000 -0.00020 -0.00004 -0.00024 -3.13477 D64 0.00530 0.00000 -0.00021 -0.00005 -0.00026 0.00503 D65 0.00037 0.00000 -0.00006 0.00001 -0.00005 0.00032 D66 3.14019 0.00000 -0.00007 0.00000 -0.00007 3.14012 D67 -0.00233 0.00000 -0.00002 0.00000 -0.00002 -0.00235 D68 3.14104 0.00000 0.00001 -0.00001 0.00000 3.14104 D69 3.13717 -0.00001 -0.00013 0.00006 -0.00007 3.13710 D70 -0.00265 0.00000 -0.00010 0.00005 -0.00005 -0.00270 D71 0.00087 0.00000 -0.00002 0.00000 -0.00002 0.00086 D72 -3.14014 0.00000 0.00001 0.00000 0.00001 -3.14014 D73 3.14069 0.00000 -0.00005 0.00002 -0.00004 3.14065 D74 -0.00032 0.00000 -0.00002 0.00001 -0.00002 -0.00034 D75 0.00113 0.00000 0.00002 0.00000 0.00002 0.00115 D76 -3.14057 0.00000 0.00004 0.00000 0.00005 -3.14052 D77 -3.14104 0.00000 -0.00001 0.00001 0.00000 -3.14104 D78 0.00045 0.00000 0.00001 0.00001 0.00002 0.00047 D79 -0.00177 0.00000 0.00002 0.00000 0.00001 -0.00176 D80 3.14157 0.00000 0.00003 0.00001 0.00004 -3.14158 D81 3.13993 0.00000 0.00000 -0.00001 -0.00001 3.13992 D82 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008845 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-6.246073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377004 0.686481 0.333277 2 6 0 0.454135 -0.169464 0.938460 3 6 0 1.539185 0.114293 1.962962 4 1 0 2.429260 0.483219 1.424993 5 6 0 1.964092 -1.208940 2.644389 6 1 0 2.266881 -1.952448 1.895319 7 1 0 2.805911 -1.063302 3.328000 8 1 0 1.138082 -1.646996 3.218361 9 14 0 1.134671 1.441301 3.298690 10 6 0 -0.405221 0.933827 4.274511 11 1 0 -0.656841 1.677263 5.040070 12 1 0 -1.264731 0.843962 3.600757 13 1 0 -0.279439 -0.032502 4.776326 14 6 0 0.878478 3.175639 2.567998 15 1 0 0.901902 3.919753 3.373243 16 1 0 1.666646 3.441887 1.853647 17 1 0 -0.083893 3.276812 2.055005 18 6 0 2.634031 1.550873 4.457742 19 6 0 3.874262 2.016845 3.979050 20 6 0 4.990324 2.112382 4.810862 21 6 0 4.892618 1.743843 6.154370 22 6 0 3.675626 1.280583 6.654997 23 6 0 2.564082 1.185996 5.814137 24 1 0 1.626136 0.822105 6.227114 25 1 0 3.590665 0.992519 7.700040 26 1 0 5.759657 1.818176 6.805890 27 1 0 5.934906 2.475281 4.412886 28 1 0 3.975896 2.314525 2.936480 29 6 0 -1.401807 0.293473 -0.694205 30 1 0 -2.413963 0.589161 -0.385310 31 1 0 -1.213486 0.787085 -1.657798 32 1 0 -1.403867 -0.788700 -0.865195 33 1 0 -0.317986 1.750830 0.556154 34 1 0 0.354663 -1.225133 0.668189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337789 0.000000 3 C 2.579738 1.519031 0.000000 4 H 3.017992 2.136312 1.103517 0.000000 5 C 3.796655 2.504131 1.547849 2.136986 0.000000 6 H 4.048957 2.716737 2.192154 2.485970 1.097994 7 H 4.707552 3.469826 2.203328 2.480933 1.094163 8 H 4.008030 2.801577 2.199784 3.069385 1.097101 9 Si 3.413003 2.937411 1.925812 2.470754 2.853039 10 C 3.949089 3.617317 3.129794 4.044389 3.586418 11 H 4.818076 4.633344 4.090721 4.900872 4.575888 12 H 3.389585 3.327065 3.328172 4.302284 3.943900 13 H 4.501903 3.909745 3.353201 4.339867 3.310981 14 C 3.572971 3.745020 3.189740 3.310666 4.517624 15 H 4.618554 4.780205 4.108107 4.235359 5.288003 16 H 3.752371 3.917857 3.331828 3.085294 4.726938 17 H 3.124112 3.662372 3.555893 3.810119 4.966245 18 C 5.179258 4.482951 3.079996 3.221705 3.369516 19 C 5.756283 5.071726 3.624486 3.311079 3.979417 20 C 7.133735 6.385870 4.900332 4.547233 4.988273 21 C 7.922882 7.111019 5.609710 5.479445 5.441982 22 C 7.532656 6.720077 5.285812 5.435270 5.021160 23 C 6.240138 5.482825 4.126804 4.447095 4.017836 24 H 6.226418 5.506965 4.323373 4.880596 4.132225 25 H 8.372888 7.543672 6.155803 6.401911 5.749067 26 H 8.990776 8.156348 6.646018 6.467434 6.394360 27 H 7.725491 7.007508 5.558665 5.018503 5.698107 28 H 5.326812 4.750272 3.424371 2.833788 4.067859 29 C 1.503461 2.514841 3.967628 4.382246 4.973201 30 H 2.162185 3.248671 4.622473 5.171579 5.619574 31 H 2.161991 3.230558 4.597798 4.781792 5.708759 32 H 2.160311 2.662479 4.180362 4.642801 4.882308 33 H 1.089034 2.104723 2.847182 3.147869 4.281220 34 H 2.074071 1.094248 2.207622 2.791984 2.548704 6 7 8 9 10 6 H 0.000000 7 H 1.770229 0.000000 8 H 1.765766 1.770416 0.000000 9 Si 3.843031 3.011136 3.089343 0.000000 10 C 4.596876 3.898176 3.187143 1.892359 0.000000 11 H 5.622492 4.736300 4.194171 2.509501 1.096399 12 H 4.816712 4.503574 3.482040 2.491021 1.095800 13 H 4.297690 3.560840 2.653905 2.520953 1.096097 14 C 5.355132 4.718180 4.873210 1.899335 3.096093 15 H 6.207268 5.334616 5.573909 2.490475 3.381806 16 H 5.427787 4.875281 5.295144 2.524577 4.055068 17 H 5.735573 5.367314 5.204853 2.529970 3.243306 18 C 4.355924 2.853028 3.741696 1.898286 3.106665 19 C 4.762446 3.324536 4.635629 2.880886 4.424274 20 C 5.695646 4.129832 5.613266 4.195602 5.548745 21 C 6.220658 4.496974 5.849315 4.729546 5.679533 22 C 5.923815 4.161624 5.178833 4.212728 4.737115 23 C 5.029443 3.361354 4.098459 2.904456 3.354220 24 H 5.183932 3.653970 3.922659 3.033251 2.819849 25 H 6.642290 4.894586 5.750448 5.060157 5.263535 26 H 7.108502 5.396596 6.799760 5.816613 6.722773 27 H 6.276730 4.846561 6.436581 5.035157 6.526288 28 H 4.712941 3.596090 4.881218 2.994374 4.784437 29 C 5.020864 5.976944 5.052191 4.867694 5.107972 30 H 5.794079 6.615617 5.532076 5.185634 5.086037 31 H 5.678260 6.666158 5.935617 5.523460 5.988916 32 H 4.738053 5.948153 4.886063 5.362371 5.511894 33 H 4.710538 5.035990 4.555513 3.118898 3.808055 34 H 2.385668 3.620691 2.700943 3.825941 4.271311 11 12 13 14 15 11 H 0.000000 12 H 1.770746 0.000000 13 H 1.770675 1.766621 0.000000 14 C 3.273145 3.331164 4.063207 0.000000 15 H 3.199493 3.769158 4.357123 1.096665 0.000000 16 H 4.320391 4.288890 4.939704 1.096537 1.767020 17 H 3.434740 3.114881 4.288983 1.095242 1.767178 18 C 3.344386 4.053947 3.331197 3.048436 3.128578 19 C 4.666046 5.284696 4.699862 3.508361 3.580920 20 C 5.668540 6.496073 5.689651 4.802940 4.695586 21 C 5.660618 6.726342 5.639555 5.570047 5.328702 22 C 4.640648 5.824615 4.571229 5.302719 5.042684 23 C 3.348861 4.435746 3.263035 4.163815 4.024205 24 H 2.711523 3.905809 2.542903 4.414436 4.273701 25 H 5.058224 6.356183 4.957467 6.201599 5.875314 26 H 6.656533 7.782287 6.634367 6.605175 6.308523 27 H 6.669432 7.426677 6.711121 5.427852 5.338397 28 H 5.127714 5.483429 5.196291 3.235938 3.495276 29 C 5.945734 4.332266 5.593986 4.914117 5.916174 30 H 5.805703 4.156247 5.620066 5.123677 6.017851 31 H 6.779654 5.259112 6.553023 5.285722 6.292841 32 H 6.442917 4.757065 5.801976 5.719432 6.741696 33 H 4.497303 3.314867 4.581660 2.740278 3.758770 34 H 5.344193 3.937455 4.324494 4.821873 5.838377 16 17 18 19 20 16 H 0.000000 17 H 1.769796 0.000000 18 C 3.360518 4.017352 0.000000 19 C 3.379594 4.577822 1.408706 0.000000 20 C 4.643225 5.890528 2.447878 1.395218 0.000000 21 C 5.637949 6.627250 2.831431 2.417353 1.396560 22 C 5.635618 6.267282 2.446611 2.782486 2.412707 23 C 4.645419 5.051173 1.406355 2.403004 2.784134 24 H 5.098246 5.133837 2.162783 3.396362 3.871479 25 H 6.624316 7.112439 3.426281 3.869811 3.400072 26 H 6.626755 7.671088 3.918519 3.403705 2.158371 27 H 5.069721 6.513677 3.428166 2.155140 1.087343 28 H 2.788567 4.264373 2.167489 1.088988 2.140849 29 C 5.081285 4.265602 6.664203 7.255772 8.629805 30 H 5.459152 4.313680 7.061323 7.786379 9.172997 31 H 5.260549 4.610816 7.265438 7.692304 9.060201 32 H 5.892200 5.176706 7.078975 7.693922 9.028820 33 H 2.912375 2.151738 4.896609 5.418665 6.812593 34 H 4.990760 4.731078 5.221345 5.818918 7.056210 21 22 23 24 25 21 C 0.000000 22 C 1.395101 0.000000 23 C 2.418478 1.396969 0.000000 24 H 3.394820 2.143291 1.087525 0.000000 25 H 2.156077 1.087343 2.155907 2.461285 0.000000 26 H 1.087088 2.157536 3.405133 4.291053 2.487115 27 H 2.157344 3.399810 3.871461 4.958822 4.301096 28 H 3.394241 3.871249 3.398192 4.310101 4.958589 29 C 9.414156 8.986962 7.673551 7.573147 9.791669 30 H 9.873542 9.334189 7.973098 7.752472 10.079243 31 H 9.961419 9.656579 8.382061 8.380723 10.520988 32 H 9.763903 9.307871 8.016079 7.878862 10.073795 33 H 7.647906 7.305201 6.022602 6.066460 8.178490 34 H 7.714016 7.290355 6.097201 6.058835 8.052119 26 27 28 29 30 26 H 0.000000 27 H 2.487763 0.000000 28 H 4.289580 2.458320 0.000000 29 C 10.481541 9.201631 6.796044 0.000000 30 H 10.955907 9.812428 7.405503 1.098775 0.000000 31 H 11.014621 9.529046 7.097193 1.098922 1.760552 32 H 10.814686 9.610895 7.281798 1.095601 1.774566 33 H 8.717883 7.382268 4.941774 2.204983 2.574674 34 H 8.726229 7.671697 5.548662 2.692113 3.473732 31 32 33 34 31 H 0.000000 32 H 1.774137 0.000000 33 H 2.575326 3.106217 0.000000 34 H 3.452293 2.373640 3.053091 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714042 0.3028834 0.2981941 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4173581980 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000038 0.000046 -0.000055 Rot= 1.000000 -0.000007 0.000000 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937323391 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000885224 0.000164908 -0.000983896 2 6 -0.001465854 0.000022660 0.001552012 3 6 0.001027629 -0.001423092 -0.000698345 4 1 -0.000439004 0.001247590 0.000123664 5 6 0.000007265 0.000003465 -0.000004113 6 1 0.000007814 0.000004566 -0.000006304 7 1 0.000007023 0.000005228 -0.000003297 8 1 0.000007645 -0.000001404 -0.000006249 9 14 -0.000000614 -0.000004417 -0.000000098 10 6 0.000003857 -0.000008014 -0.000001970 11 1 -0.000002011 -0.000010874 0.000004799 12 1 0.000002197 -0.000009110 0.000000092 13 1 0.000001799 -0.000009993 -0.000001420 14 6 -0.000004868 0.000002951 0.000005720 15 1 -0.000006859 -0.000004997 0.000006642 16 1 -0.000006707 0.000003545 0.000005436 17 1 -0.000005921 -0.000001715 0.000004549 18 6 -0.000009759 -0.000012810 0.000017726 19 6 0.000001738 0.000003838 -0.000002917 20 6 -0.000007855 0.000004712 -0.000002903 21 6 -0.000004197 0.000006570 0.000000665 22 6 0.000004988 -0.000002905 0.000000693 23 6 0.000001809 -0.000004005 -0.000000847 24 1 -0.000001810 -0.000006060 -0.000006350 25 1 0.000000854 -0.000004793 -0.000000586 26 1 -0.000001453 0.000004430 0.000000759 27 1 -0.000003273 0.000010115 0.000002195 28 1 -0.000005974 0.000019616 -0.000000354 29 6 0.000001407 -0.000000038 -0.000000891 30 1 0.000000606 -0.000004097 -0.000000047 31 1 -0.000000043 0.000002153 -0.000000148 32 1 0.000004143 -0.000000028 -0.000003478 33 1 -0.000003131 0.000000673 0.000002410 34 1 0.000003336 0.000001333 -0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552012 RMS 0.000338291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025104 RMS 0.000123590 Search for a local minimum. Step number 8 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.02D-07 DEPred=-6.25D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.89D-03 DXMaxT set to 3.69D-01 ITU= 0 -1 0 0 1 1 1 0 Eigenvalues --- 0.00000 0.00009 0.00109 0.00234 0.00275 Eigenvalues --- 0.00315 0.00618 0.00781 0.01396 0.01963 Eigenvalues --- 0.02045 0.02081 0.02148 0.02178 0.02439 Eigenvalues --- 0.02518 0.02642 0.02730 0.02821 0.03238 Eigenvalues --- 0.03270 0.03599 0.03907 0.04067 0.04453 Eigenvalues --- 0.04964 0.05088 0.05264 0.05387 0.05767 Eigenvalues --- 0.07010 0.07124 0.07789 0.09174 0.11306 Eigenvalues --- 0.11709 0.12190 0.12436 0.12563 0.13111 Eigenvalues --- 0.13348 0.13566 0.13734 0.14039 0.14480 Eigenvalues --- 0.14778 0.15092 0.15289 0.15656 0.15961 Eigenvalues --- 0.16021 0.16102 0.16142 0.16697 0.16952 Eigenvalues --- 0.17310 0.18691 0.19139 0.19491 0.19909 Eigenvalues --- 0.19962 0.21457 0.22016 0.22421 0.26399 Eigenvalues --- 0.28668 0.31935 0.32695 0.33416 0.33634 Eigenvalues --- 0.33717 0.33811 0.33934 0.34001 0.34064 Eigenvalues --- 0.34090 0.34103 0.34250 0.34373 0.34664 Eigenvalues --- 0.34894 0.35104 0.35110 0.35141 0.35180 Eigenvalues --- 0.35245 0.35585 0.35916 0.41407 0.41750 Eigenvalues --- 0.43478 0.46149 0.46994 0.50750 0.60528 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is 1.54D-09 Eigenvector: D54 D58 D56 D53 D57 1 0.40078 0.39817 0.39674 0.36289 0.36028 D55 D31 D29 D30 D28 1 0.35885 -0.10711 -0.10568 -0.10396 -0.09853 Eigenvalue 2 is 8.82D-05 Eigenvector: D45 D46 D44 D48 D49 1 0.28467 0.28155 0.27039 0.25832 0.25520 D51 D52 D47 D50 D31 1 0.25049 0.24738 0.24404 0.23621 0.19268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.15700370D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67257 0.19699 0.53763 -1.51964 1.11245 Iteration 1 RMS(Cart)= 0.00205441 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52806 0.00000 0.00000 -0.00001 0.00000 2.52805 R2 2.84113 0.00000 0.00000 0.00000 0.00000 2.84113 R3 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R4 2.87055 0.00000 0.00000 0.00000 0.00000 2.87055 R5 2.06783 0.00000 0.00000 0.00000 0.00000 2.06783 R6 2.08535 0.00000 -0.00001 0.00000 0.00000 2.08534 R7 2.92501 0.00000 0.00000 -0.00001 0.00000 2.92501 R8 3.63926 0.00000 0.00001 0.00000 0.00001 3.63927 R9 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R10 2.06767 0.00000 0.00001 -0.00001 0.00000 2.06767 R11 2.07322 0.00000 0.00000 0.00000 0.00001 2.07323 R12 3.57604 0.00000 0.00000 0.00000 0.00000 3.57604 R13 3.58922 0.00000 -0.00002 0.00002 0.00000 3.58922 R14 3.58724 -0.00001 0.00000 0.00001 0.00000 3.58724 R15 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R16 2.07076 0.00000 0.00000 0.00000 0.00000 2.07076 R17 2.07132 0.00000 0.00000 0.00000 0.00000 2.07133 R18 2.07240 0.00000 0.00000 0.00000 0.00000 2.07239 R19 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R20 2.06971 0.00000 -0.00001 0.00000 0.00000 2.06970 R21 2.66207 0.00000 -0.00001 0.00000 0.00000 2.66206 R22 2.65763 -0.00001 0.00001 0.00000 0.00001 2.65763 R23 2.63658 -0.00001 0.00000 0.00000 0.00000 2.63658 R24 2.05789 0.00001 -0.00001 0.00000 -0.00001 2.05788 R25 2.63912 0.00000 -0.00001 0.00000 -0.00001 2.63911 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63636 0.00000 0.00000 0.00000 0.00001 2.63636 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63989 0.00000 0.00000 0.00000 -0.00001 2.63988 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05512 0.00000 0.00000 0.00000 0.00000 2.05513 R32 2.07638 0.00000 0.00000 0.00000 0.00000 2.07639 R33 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R34 2.07039 0.00000 0.00000 0.00000 0.00000 2.07038 A1 2.17170 0.00000 0.00000 0.00000 0.00000 2.17170 A2 2.09332 0.00000 -0.00002 0.00002 0.00000 2.09332 A3 2.01782 0.00000 0.00002 -0.00002 0.00000 2.01781 A4 2.25153 0.00000 -0.00002 0.00002 0.00000 2.25153 A5 2.03650 0.00000 0.00000 -0.00001 0.00000 2.03650 A6 1.99515 0.00000 0.00001 -0.00001 0.00001 1.99516 A7 1.88578 0.00000 0.00004 -0.00002 0.00002 1.88580 A8 1.91061 0.00013 0.00000 0.00001 0.00000 1.91061 A9 2.03361 -0.00010 0.00002 -0.00002 0.00000 2.03361 A10 1.85355 0.00036 0.00001 0.00001 0.00003 1.85358 A11 1.85166 -0.00033 -0.00001 -0.00005 -0.00005 1.85160 A12 1.91919 -0.00002 -0.00006 0.00007 0.00001 1.91920 A13 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A14 1.95246 0.00000 -0.00001 0.00001 0.00000 1.95247 A15 1.94441 0.00000 0.00001 0.00000 0.00000 1.94441 A16 1.87990 0.00000 0.00001 0.00000 0.00001 1.87990 A17 1.86938 0.00000 0.00000 -0.00001 -0.00001 1.86937 A18 1.88130 0.00000 0.00000 0.00000 0.00000 1.88130 A19 1.92176 0.00000 -0.00007 0.00006 -0.00002 1.92174 A20 1.97219 0.00001 0.00007 -0.00012 -0.00004 1.97215 A21 1.87272 0.00000 0.00000 0.00004 0.00004 1.87276 A22 1.91080 0.00000 0.00000 0.00004 0.00004 1.91084 A23 1.92129 0.00000 0.00000 -0.00001 -0.00001 1.92127 A24 1.86369 0.00000 0.00000 -0.00001 -0.00001 1.86369 A25 1.94440 0.00000 -0.00001 -0.00002 -0.00003 1.94437 A26 1.92113 0.00000 -0.00002 0.00003 0.00001 1.92114 A27 1.95964 0.00000 0.00001 0.00001 0.00002 1.95966 A28 1.88065 0.00000 0.00005 0.00000 0.00004 1.88069 A29 1.88016 0.00000 0.00000 -0.00001 -0.00001 1.88015 A30 1.87465 0.00000 -0.00003 -0.00001 -0.00003 1.87462 A31 1.91157 0.00000 -0.00002 0.00006 0.00003 1.91161 A32 1.95561 0.00000 0.00007 -0.00003 0.00003 1.95564 A33 1.96391 0.00000 -0.00003 -0.00001 -0.00005 1.96386 A34 1.87365 0.00000 0.00002 0.00000 0.00002 1.87367 A35 1.87550 0.00000 -0.00002 0.00001 -0.00001 1.87549 A36 1.87970 0.00000 -0.00001 -0.00002 -0.00003 1.87967 A37 2.10250 -0.00002 -0.00001 0.00000 0.00000 2.10250 A38 2.13486 0.00001 0.00001 0.00000 0.00001 2.13487 A39 2.04581 0.00001 -0.00001 0.00000 -0.00001 2.04580 A40 2.12270 0.00000 0.00001 0.00000 0.00000 2.12271 A41 2.09199 0.00000 0.00001 0.00000 0.00001 2.09199 A42 2.06849 0.00000 -0.00001 0.00000 -0.00001 2.06848 A43 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A44 2.09386 0.00000 -0.00001 0.00000 -0.00001 2.09386 A45 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A46 2.08733 0.00000 0.00000 0.00000 0.00000 2.08733 A47 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A48 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A49 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A50 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12162 0.00000 0.00001 0.00000 0.00001 2.12163 A53 2.08974 0.00000 0.00000 0.00000 0.00000 2.08973 A54 2.07182 0.00001 0.00000 0.00000 0.00000 2.07182 A55 1.94489 0.00000 0.00000 0.00000 0.00000 1.94488 A56 1.94446 0.00000 0.00000 0.00000 0.00000 1.94446 A57 1.94565 0.00000 -0.00001 0.00000 0.00000 1.94565 A58 1.85823 0.00000 0.00000 0.00000 0.00000 1.85823 A59 1.88384 0.00000 0.00000 0.00000 0.00000 1.88384 A60 1.88299 0.00000 0.00000 0.00000 0.00000 1.88299 D1 3.11843 -0.00026 0.00002 -0.00001 0.00001 3.11843 D2 -0.02009 0.00026 0.00000 0.00001 0.00001 -0.02008 D3 0.00652 -0.00026 0.00008 -0.00009 -0.00001 0.00651 D4 -3.13200 0.00026 0.00006 -0.00006 0.00000 -3.13200 D5 2.13521 0.00000 0.00006 -0.00007 -0.00001 2.13520 D6 -2.07534 0.00000 0.00007 -0.00007 -0.00001 -2.07534 D7 0.02925 0.00000 0.00007 -0.00007 0.00000 0.02924 D8 -1.03491 0.00000 0.00001 0.00000 0.00001 -1.03490 D9 1.03773 0.00000 0.00001 0.00000 0.00001 1.03774 D10 -3.14087 0.00000 0.00001 0.00000 0.00001 -3.14086 D11 -1.39626 0.00103 0.00000 0.00000 0.00000 -1.39626 D12 2.87558 0.00053 -0.00004 0.00000 -0.00004 2.87554 D13 0.68476 0.00053 0.00003 -0.00009 -0.00006 0.68470 D14 1.74232 0.00051 0.00002 -0.00002 -0.00001 1.74231 D15 -0.26902 0.00001 -0.00002 -0.00003 -0.00005 -0.26907 D16 -2.45984 0.00002 0.00005 -0.00011 -0.00006 -2.45991 D17 0.95716 0.00011 0.00013 -0.00008 0.00005 0.95721 D18 3.05451 0.00011 0.00013 -0.00007 0.00006 3.05457 D19 -1.12157 0.00011 0.00012 -0.00007 0.00006 -1.12151 D20 -1.07469 -0.00016 0.00007 -0.00006 0.00001 -1.07468 D21 1.02266 -0.00016 0.00007 -0.00006 0.00002 1.02268 D22 3.12976 -0.00016 0.00007 -0.00005 0.00002 3.12978 D23 -3.07081 0.00005 0.00010 -0.00005 0.00005 -3.07076 D24 -0.97347 0.00005 0.00011 -0.00004 0.00006 -0.97340 D25 1.13364 0.00005 0.00010 -0.00004 0.00006 1.13370 D26 1.02376 0.00013 0.00028 -0.00053 -0.00025 1.02352 D27 -1.11890 0.00012 0.00029 -0.00054 -0.00025 -1.11915 D28 3.11470 0.00013 0.00024 -0.00049 -0.00025 3.11445 D29 3.12312 -0.00018 0.00034 -0.00061 -0.00026 3.12285 D30 0.98045 -0.00018 0.00035 -0.00062 -0.00027 0.98018 D31 -1.06914 -0.00018 0.00030 -0.00057 -0.00027 -1.06940 D32 -1.16273 0.00006 0.00033 -0.00058 -0.00026 -1.16299 D33 2.97779 0.00005 0.00033 -0.00060 -0.00026 2.97753 D34 0.92820 0.00006 0.00029 -0.00054 -0.00026 0.92794 D35 -3.13857 0.00000 0.00003 -0.00036 -0.00034 -3.13891 D36 -1.05347 0.00000 0.00007 -0.00036 -0.00029 -1.05376 D37 1.03396 0.00000 0.00003 -0.00034 -0.00032 1.03365 D38 -0.96024 0.00000 0.00007 -0.00044 -0.00038 -0.96062 D39 1.12486 0.00000 0.00011 -0.00044 -0.00033 1.12453 D40 -3.07089 0.00000 0.00007 -0.00042 -0.00035 -3.07125 D41 1.08339 0.00000 0.00007 -0.00044 -0.00037 1.08302 D42 -3.11470 0.00000 0.00011 -0.00044 -0.00033 -3.11502 D43 -1.02726 0.00000 0.00007 -0.00042 -0.00035 -1.02761 D44 -2.89701 0.00000 0.00088 -0.00076 0.00012 -2.89689 D45 -0.81982 0.00000 0.00094 -0.00075 0.00019 -0.81963 D46 1.30139 0.00000 0.00094 -0.00081 0.00014 1.30153 D47 1.23743 0.00000 0.00092 -0.00078 0.00014 1.23757 D48 -2.96857 0.00000 0.00098 -0.00077 0.00021 -2.96836 D49 -0.84735 0.00000 0.00099 -0.00083 0.00016 -0.84720 D50 -0.84212 0.00000 0.00092 -0.00078 0.00014 -0.84198 D51 1.23507 0.00000 0.00098 -0.00077 0.00021 1.23528 D52 -2.92690 0.00000 0.00099 -0.00083 0.00016 -2.92675 D53 1.14028 0.00001 0.00283 0.00027 0.00310 1.14338 D54 -2.00802 0.00001 0.00307 0.00028 0.00335 -2.00467 D55 -3.05167 0.00001 0.00274 0.00035 0.00309 -3.04858 D56 0.08321 0.00000 0.00298 0.00036 0.00334 0.08655 D57 -0.97894 0.00001 0.00274 0.00039 0.00313 -0.97581 D58 2.15594 0.00001 0.00298 0.00040 0.00338 2.15932 D59 3.13695 0.00000 0.00028 0.00001 0.00030 3.13725 D60 -0.00247 0.00000 0.00039 -0.00002 0.00037 -0.00210 D61 0.00174 0.00000 0.00006 0.00000 0.00006 0.00180 D62 -3.13768 0.00001 0.00017 -0.00003 0.00013 -3.13755 D63 -3.13477 0.00000 -0.00029 -0.00001 -0.00030 -3.13507 D64 0.00503 0.00000 -0.00029 -0.00004 -0.00033 0.00470 D65 0.00032 0.00000 -0.00006 0.00001 -0.00005 0.00026 D66 3.14012 0.00000 -0.00006 -0.00002 -0.00009 3.14003 D67 -0.00235 0.00000 -0.00001 -0.00001 -0.00002 -0.00237 D68 3.14104 0.00000 0.00002 -0.00001 0.00001 3.14104 D69 3.13710 -0.00001 -0.00012 0.00002 -0.00009 3.13701 D70 -0.00270 0.00000 -0.00009 0.00002 -0.00007 -0.00276 D71 0.00086 0.00000 -0.00004 0.00002 -0.00002 0.00084 D72 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D73 3.14065 0.00000 -0.00007 0.00002 -0.00005 3.14060 D74 -0.00034 0.00000 -0.00002 0.00001 -0.00002 -0.00036 D75 0.00115 0.00000 0.00004 -0.00001 0.00003 0.00118 D76 -3.14052 0.00000 0.00006 0.00000 0.00006 -3.14046 D77 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D78 0.00047 0.00000 0.00001 0.00001 0.00003 0.00050 D79 -0.00176 0.00000 0.00001 0.00000 0.00001 -0.00175 D80 -3.14158 0.00000 0.00002 0.00003 0.00004 -3.14153 D81 3.13992 0.00000 -0.00001 -0.00002 -0.00002 3.13990 D82 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.010620 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-1.205915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377112 0.685943 0.333389 2 6 0 0.453829 -0.169955 0.938907 3 6 0 1.538992 0.113968 1.963243 4 1 0 2.429149 0.482434 1.425099 5 6 0 1.963545 -1.209066 2.645274 6 1 0 2.266145 -1.952994 1.896544 7 1 0 2.805389 -1.063341 3.328835 8 1 0 1.137410 -1.646652 3.219430 9 14 0 1.134898 1.441732 3.298354 10 6 0 -0.405371 0.935359 4.274150 11 1 0 -0.656548 1.679078 5.039579 12 1 0 -1.264891 0.845893 3.600358 13 1 0 -0.280237 -0.030967 4.776134 14 6 0 0.879641 3.175850 2.566815 15 1 0 0.903402 3.920366 3.371677 16 1 0 1.667926 3.441352 1.852317 17 1 0 -0.082669 3.277232 2.053753 18 6 0 2.634105 1.551156 4.457620 19 6 0 3.873654 2.019885 3.979857 20 6 0 4.989677 2.115046 4.811767 21 6 0 4.892614 1.743361 6.154451 22 6 0 3.676287 1.277373 6.654170 23 6 0 2.564785 1.183183 5.813214 24 1 0 1.627354 0.817168 6.225489 25 1 0 3.591806 0.986900 7.698585 26 1 0 5.759620 1.817399 6.806047 27 1 0 5.933721 2.480128 4.414510 28 1 0 3.974764 2.320130 2.937976 29 6 0 -1.402064 0.292756 -0.693878 30 1 0 -2.414130 0.588838 -0.385063 31 1 0 -1.213662 0.785903 -1.657693 32 1 0 -1.404411 -0.789490 -0.864397 33 1 0 -0.317819 1.750373 0.555812 34 1 0 0.354076 -1.225713 0.669088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337788 0.000000 3 C 2.579735 1.519030 0.000000 4 H 3.018004 2.136325 1.103516 0.000000 5 C 3.796649 2.504133 1.547847 2.137004 0.000000 6 H 4.048981 2.716760 2.192152 2.485989 1.097994 7 H 4.707547 3.469830 2.203329 2.480965 1.094163 8 H 4.007993 2.801553 2.199785 3.069402 1.097104 9 Si 3.412977 2.937410 1.925817 2.470713 2.853051 10 C 3.948748 3.617152 3.129779 4.044346 3.586580 11 H 4.817949 4.633289 4.090698 4.900812 4.575911 12 H 3.389222 3.327051 3.328306 4.302301 3.944343 13 H 4.501259 3.909282 3.353052 4.339792 3.311049 14 C 3.573131 3.745105 3.189697 3.310435 4.517576 15 H 4.618702 4.780294 4.108081 4.235144 5.287971 16 H 3.752547 3.917893 3.331728 3.084991 4.726791 17 H 3.124280 3.662487 3.555871 3.809899 4.966262 18 C 5.179315 4.482986 3.080048 3.221856 3.369432 19 C 5.757183 5.073261 3.626280 3.313177 3.981929 20 C 7.134469 6.387033 4.901595 4.548764 4.990080 21 C 7.922935 7.110941 5.609628 5.479540 5.441561 22 C 7.532072 6.718870 5.284537 5.434194 5.018676 23 C 6.239430 5.481421 4.125257 4.445785 4.014996 24 H 6.225106 5.504500 4.320768 4.878388 4.127540 25 H 8.371917 7.541780 6.153877 6.400225 5.745385 26 H 8.990827 8.156244 6.645911 6.467516 6.393881 27 H 7.726659 7.009420 5.560672 5.020895 5.701109 28 H 5.328533 4.753291 3.427862 2.838106 4.072579 29 C 1.503463 2.514842 3.967627 4.382264 4.973201 30 H 2.162184 3.248669 4.622468 5.171591 5.619558 31 H 2.161993 3.230561 4.597802 4.781817 5.708771 32 H 2.160309 2.662478 4.180359 4.642819 4.882311 33 H 1.089036 2.104723 2.847179 3.147882 4.281209 34 H 2.074068 1.094248 2.207625 2.791998 2.548721 6 7 8 9 10 6 H 0.000000 7 H 1.770232 0.000000 8 H 1.765762 1.770417 0.000000 9 Si 3.843040 3.011122 3.089394 0.000000 10 C 4.597019 3.898384 3.187380 1.892358 0.000000 11 H 5.622522 4.736298 4.194248 2.509478 1.096399 12 H 4.817153 4.504007 3.482663 2.491028 1.095799 13 H 4.297707 3.561118 2.653958 2.520969 1.096099 14 C 5.355063 4.718042 4.873283 1.899334 3.096134 15 H 6.207208 5.334484 5.574014 2.490500 3.381953 16 H 5.427595 4.875057 5.295114 2.524603 4.055100 17 H 5.735582 5.367242 5.205001 2.529933 3.243250 18 C 4.355866 2.852908 3.741549 1.898287 3.106651 19 C 4.765296 3.327357 4.637756 2.880884 4.424123 20 C 5.697816 4.131870 5.614791 4.195604 5.548625 21 C 6.220221 4.496464 5.848769 4.729555 5.679527 22 C 5.921045 4.158757 5.176221 4.212739 4.737235 23 C 5.026439 3.358110 4.095496 2.904470 3.354394 24 H 5.178958 3.648929 3.917505 3.033268 2.820224 25 H 6.638074 4.890466 5.746520 5.060168 5.263728 26 H 7.107985 5.396031 6.799140 5.816622 6.722768 27 H 6.280433 4.849879 6.439187 5.035153 6.526108 28 H 4.718426 3.601122 4.885198 2.994376 4.784196 29 C 5.020900 5.976945 5.052149 4.867673 5.107606 30 H 5.794101 6.615595 5.532017 5.185613 5.085613 31 H 5.678311 6.666178 5.935587 5.523427 5.988525 32 H 4.738092 5.948159 4.886023 5.362363 5.511611 33 H 4.710558 5.035977 4.555473 3.118843 3.807618 34 H 2.385706 3.620712 2.700934 3.825963 4.271237 11 12 13 14 15 11 H 0.000000 12 H 1.770772 0.000000 13 H 1.770669 1.766600 0.000000 14 C 3.273341 3.331056 4.063260 0.000000 15 H 3.199798 3.769108 4.357354 1.096663 0.000000 16 H 4.320582 4.288761 4.939741 1.096536 1.767033 17 H 3.434907 3.114650 4.288889 1.095241 1.767168 18 C 3.344165 4.053944 3.331359 3.048429 3.128539 19 C 4.664965 5.284593 4.700518 3.506716 3.578283 20 C 5.667612 6.495990 5.690223 4.801824 4.693685 21 C 5.660412 6.726344 5.639714 5.570198 5.328882 22 C 4.641307 5.824704 4.570870 5.303952 5.044705 23 C 3.349837 4.435866 3.262490 4.165278 4.026594 24 H 2.713942 3.906049 2.541430 4.416826 4.277638 25 H 5.059440 6.356323 4.956762 6.203419 5.878338 26 H 6.656332 7.782289 6.634522 6.605352 6.308741 27 H 6.668136 7.426546 6.711903 5.426023 5.335343 28 H 5.126084 5.483257 5.197260 3.232616 3.490288 29 C 5.945605 4.331887 5.593240 4.914319 5.916373 30 H 5.805554 4.155768 5.619218 5.123977 6.018155 31 H 6.779498 5.258643 6.552304 5.285853 6.292963 32 H 6.442830 4.756888 5.801269 5.719619 6.741889 33 H 4.497109 3.314256 4.581016 2.740444 3.758903 34 H 5.344190 3.937633 4.324073 4.821966 5.838483 16 17 18 19 20 16 H 0.000000 17 H 1.769773 0.000000 18 C 3.360646 4.017310 0.000000 19 C 3.378199 4.576384 1.408704 0.000000 20 C 4.642355 5.889484 2.447880 1.395219 0.000000 21 C 5.638274 6.627361 2.831438 2.417354 1.396557 22 C 5.636852 6.268414 2.446616 2.782486 2.412704 23 C 4.646760 5.052484 1.406359 2.403000 2.784128 24 H 5.100257 5.136095 2.162787 3.396359 3.871475 25 H 6.626046 7.114177 3.426285 3.869810 3.400070 26 H 6.627112 7.671229 3.918525 3.403706 2.158369 27 H 5.068115 6.511950 3.428165 2.155138 1.087343 28 H 2.785192 4.261532 2.167488 1.088984 2.140841 29 C 5.081497 4.265838 6.664245 7.256720 8.630599 30 H 5.459477 4.314046 7.061324 7.786954 9.173479 31 H 5.260716 4.610932 7.265533 7.693210 9.061013 32 H 5.892353 5.176952 7.078990 7.695282 9.029925 33 H 2.912649 2.151842 4.896698 5.418964 6.812904 34 H 4.990765 4.731232 5.221351 5.820871 7.057710 21 22 23 24 25 21 C 0.000000 22 C 1.395104 0.000000 23 C 2.418477 1.396966 0.000000 24 H 3.394820 2.143287 1.087527 0.000000 25 H 2.156081 1.087343 2.155904 2.461279 0.000000 26 H 1.087088 2.157539 3.405132 4.291053 2.487121 27 H 2.157342 3.399809 3.871456 4.958818 4.301098 28 H 3.394233 3.871243 3.398188 4.310101 4.958584 29 C 9.414182 8.986263 7.672744 7.571659 9.790506 30 H 9.873533 9.333705 7.972545 7.751459 10.078446 31 H 9.961572 9.656097 8.381464 8.379553 10.520117 32 H 9.763814 9.306678 8.014764 7.876511 10.071862 33 H 7.648099 7.305243 6.022573 6.066285 8.178463 34 H 7.713815 7.288603 6.095248 6.055427 8.049372 26 27 28 29 30 26 H 0.000000 27 H 2.487764 0.000000 28 H 4.289571 2.458305 0.000000 29 C 10.481561 9.202933 6.797859 0.000000 30 H 10.955893 9.813230 7.406613 1.098776 0.000000 31 H 11.014787 9.530327 7.098858 1.098922 1.760552 32 H 10.814570 9.612775 7.284456 1.095600 1.774566 33 H 8.718096 7.382672 4.942226 2.204985 2.574670 34 H 8.725979 7.674235 5.552499 2.692109 3.473729 31 32 33 34 31 H 0.000000 32 H 1.774139 0.000000 33 H 2.575333 3.106216 0.000000 34 H 3.452291 2.373634 3.053091 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714012 0.3028621 0.2982181 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4183620892 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000016 0.000061 -0.000045 Rot= 1.000000 -0.000012 -0.000006 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937323521 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000883727 0.000164351 -0.000983421 2 6 -0.001464597 0.000022919 0.001550547 3 6 0.001026195 -0.001421253 -0.000697837 4 1 -0.000437568 0.001244488 0.000123483 5 6 0.000007425 0.000002788 -0.000006013 6 1 0.000008118 0.000004860 -0.000006216 7 1 0.000007019 0.000005503 -0.000003071 8 1 0.000007318 -0.000000795 -0.000006126 9 14 0.000000599 -0.000003382 0.000001659 10 6 0.000003697 -0.000007392 -0.000001418 11 1 -0.000002291 -0.000010958 0.000004522 12 1 0.000001869 -0.000009452 0.000000103 13 1 0.000002273 -0.000010206 -0.000002034 14 6 -0.000006297 0.000001435 0.000005883 15 1 -0.000006575 -0.000004749 0.000006964 16 1 -0.000006427 0.000003823 0.000005244 17 1 -0.000006009 -0.000001895 0.000003480 18 6 -0.000010640 -0.000011320 0.000017002 19 6 0.000001238 0.000003690 -0.000002044 20 6 -0.000007659 0.000005017 -0.000002442 21 6 -0.000004080 0.000005631 0.000000589 22 6 0.000005151 -0.000002374 0.000000465 23 6 0.000001877 -0.000004533 -0.000001486 24 1 -0.000001668 -0.000006472 -0.000005958 25 1 0.000000997 -0.000004769 -0.000000476 26 1 -0.000001525 0.000004422 0.000000820 27 1 -0.000003343 0.000010143 0.000002501 28 1 -0.000005810 0.000019412 -0.000000234 29 6 0.000001596 0.000001069 -0.000000244 30 1 0.000000748 -0.000004216 -0.000000186 31 1 0.000000082 0.000001944 -0.000000269 32 1 0.000004108 -0.000000321 -0.000003749 33 1 -0.000003032 0.000001227 0.000002864 34 1 0.000003484 0.000001362 -0.000002901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550547 RMS 0.000337857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023473 RMS 0.000123387 Search for a local minimum. Step number 9 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.30D-07 DEPred=-1.21D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.07D-03 DXMaxT set to 3.69D-01 ITU= 0 0 -1 0 0 1 1 1 0 Eigenvalues --- -0.00078 0.00000 0.00006 0.00110 0.00211 Eigenvalues --- 0.00281 0.00315 0.00650 0.01331 0.01956 Eigenvalues --- 0.02048 0.02077 0.02146 0.02174 0.02431 Eigenvalues --- 0.02519 0.02640 0.02722 0.02757 0.02817 Eigenvalues --- 0.03203 0.03503 0.03733 0.03942 0.04323 Eigenvalues --- 0.04895 0.04993 0.05115 0.05243 0.05414 Eigenvalues --- 0.06999 0.07098 0.07630 0.08775 0.10150 Eigenvalues --- 0.11609 0.11955 0.12219 0.12452 0.12933 Eigenvalues --- 0.13263 0.13415 0.13643 0.14036 0.14468 Eigenvalues --- 0.14662 0.14924 0.15133 0.15347 0.15934 Eigenvalues --- 0.15993 0.16028 0.16133 0.16288 0.16703 Eigenvalues --- 0.17012 0.18223 0.18809 0.19514 0.19591 Eigenvalues --- 0.19852 0.21321 0.21956 0.22271 0.23056 Eigenvalues --- 0.27877 0.31789 0.32192 0.33311 0.33541 Eigenvalues --- 0.33669 0.33732 0.33858 0.33939 0.34019 Eigenvalues --- 0.34075 0.34111 0.34145 0.34383 0.34391 Eigenvalues --- 0.34653 0.35047 0.35109 0.35134 0.35141 Eigenvalues --- 0.35221 0.35479 0.35653 0.37059 0.41411 Eigenvalues --- 0.41901 0.45398 0.46164 0.48221 0.60261 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 2 is 5.68D-09 Eigenvector: D45 D46 D48 D44 D49 1 0.29047 0.28846 0.27327 0.27276 0.27126 D51 D52 D47 D50 D31 1 0.26608 0.26408 0.25556 0.24837 0.14761 Eigenvalue 3 is 5.91D-05 Eigenvector: D57 D55 D58 D56 D53 1 0.33531 0.32894 0.31722 0.31086 0.28601 D54 D33 D30 D42 D41 1 0.26792 -0.17595 -0.17580 -0.15111 -0.14843 Use linear search instead of GDIIS. RFO step: Lambda=-7.83240628D-04 EMin=-7.83231687D-04 I= 1 Eig= -7.83D-04 Dot1= 1.44D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.44D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.62D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14478710 RMS(Int)= 0.00734693 Iteration 2 RMS(Cart)= 0.01533776 RMS(Int)= 0.00051318 Iteration 3 RMS(Cart)= 0.00012760 RMS(Int)= 0.00051016 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00051016 Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00001214 Iteration 4 RMS(Cart)= 0.00000422 RMS(Int)= 0.00001328 Iteration 5 RMS(Cart)= 0.00000257 RMS(Int)= 0.00001404 Iteration 6 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001452 Iteration 7 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52805 0.00000 0.00000 0.00180 0.00180 2.52985 R2 2.84113 0.00000 0.00000 -0.00288 -0.00288 2.83826 R3 2.05798 0.00000 0.00000 -0.00021 -0.00021 2.05776 R4 2.87055 0.00000 0.00000 0.00814 0.00814 2.87870 R5 2.06783 0.00000 0.00000 -0.00005 -0.00005 2.06778 R6 2.08534 0.00000 0.00000 -0.00209 -0.00209 2.08326 R7 2.92501 0.00000 0.00000 -0.00070 -0.00070 2.92430 R8 3.63927 0.00000 0.00000 0.01738 0.01738 3.65665 R9 2.07491 0.00000 0.00000 0.00023 0.00023 2.07514 R10 2.06767 0.00000 0.00000 0.00165 0.00165 2.06932 R11 2.07323 0.00000 0.00000 0.00167 0.00167 2.07490 R12 3.57604 0.00000 0.00000 0.00646 0.00646 3.58250 R13 3.58922 0.00000 0.00000 -0.00872 -0.00872 3.58051 R14 3.58724 -0.00001 0.00000 0.00236 0.00236 3.58961 R15 2.07189 0.00000 0.00000 -0.00252 -0.00252 2.06937 R16 2.07076 0.00000 0.00000 0.00095 0.00095 2.07171 R17 2.07133 0.00000 0.00000 0.00124 0.00124 2.07257 R18 2.07239 0.00000 0.00000 -0.00027 -0.00027 2.07212 R19 2.07215 0.00000 0.00000 0.00055 0.00055 2.07270 R20 2.06970 0.00000 0.00000 -0.00167 -0.00167 2.06803 R21 2.66206 0.00000 0.00000 -0.00764 -0.00746 2.65461 R22 2.65763 -0.00001 0.00000 0.00951 0.00965 2.66728 R23 2.63658 -0.00001 0.00000 0.00420 0.00423 2.64082 R24 2.05788 0.00001 0.00000 -0.00408 -0.00408 2.05380 R25 2.63911 0.00000 0.00000 -0.00436 -0.00449 2.63461 R26 2.05478 0.00000 0.00000 -0.00022 -0.00022 2.05456 R27 2.63636 0.00000 0.00000 -0.00009 -0.00027 2.63609 R28 2.05430 0.00000 0.00000 -0.00103 -0.00103 2.05326 R29 2.63988 0.00000 0.00000 -0.00200 -0.00203 2.63785 R30 2.05478 0.00000 0.00000 0.00051 0.00051 2.05529 R31 2.05513 0.00000 0.00000 0.00158 0.00158 2.05671 R32 2.07639 0.00000 0.00000 -0.00205 -0.00205 2.07433 R33 2.07666 0.00000 0.00000 0.00121 0.00121 2.07788 R34 2.07038 0.00000 0.00000 -0.00005 -0.00005 2.07033 A1 2.17170 0.00000 0.00000 0.00256 0.00253 2.17423 A2 2.09332 0.00000 0.00000 -0.01601 -0.01604 2.07728 A3 2.01781 0.00000 0.00000 0.01310 0.01307 2.03088 A4 2.25153 0.00000 0.00000 -0.01395 -0.01396 2.23757 A5 2.03650 0.00000 0.00000 0.01073 0.01072 2.04722 A6 1.99516 0.00000 0.00000 0.00320 0.00319 1.99834 A7 1.88580 0.00000 0.00000 -0.00143 -0.00083 1.88497 A8 1.91061 0.00013 0.00000 -0.00905 -0.01059 1.90003 A9 2.03361 -0.00010 0.00000 -0.05084 -0.05118 1.98242 A10 1.85358 0.00036 0.00000 -0.02421 -0.02451 1.82907 A11 1.85160 -0.00033 0.00000 0.10038 0.10095 1.95256 A12 1.91920 -0.00002 0.00000 -0.00979 -0.01126 1.90793 A13 1.93291 0.00000 0.00000 -0.00143 -0.00144 1.93147 A14 1.95247 0.00000 0.00000 -0.00142 -0.00142 1.95105 A15 1.94441 0.00000 0.00000 0.00324 0.00323 1.94764 A16 1.87990 0.00000 0.00000 -0.00048 -0.00049 1.87942 A17 1.86937 0.00000 0.00000 0.00671 0.00671 1.87607 A18 1.88130 0.00000 0.00000 -0.00650 -0.00650 1.87480 A19 1.92174 0.00000 0.00000 -0.08369 -0.08313 1.83861 A20 1.97215 0.00000 0.00000 0.03164 0.02922 2.00137 A21 1.87276 0.00000 0.00000 0.04248 0.04086 1.91363 A22 1.91084 0.00000 0.00000 -0.00915 -0.00892 1.90192 A23 1.92127 0.00000 0.00000 -0.00317 -0.00233 1.91894 A24 1.86369 0.00000 0.00000 0.02613 0.02476 1.88845 A25 1.94437 0.00000 0.00000 0.02312 0.02319 1.96756 A26 1.92114 0.00000 0.00000 -0.01087 -0.01112 1.91002 A27 1.95966 0.00000 0.00000 -0.02576 -0.02589 1.93377 A28 1.88069 0.00000 0.00000 0.01289 0.01284 1.89353 A29 1.88015 0.00000 0.00000 0.00478 0.00495 1.88510 A30 1.87462 0.00000 0.00000 -0.00328 -0.00373 1.87089 A31 1.91161 0.00000 0.00000 0.00799 0.00803 1.91964 A32 1.95564 0.00000 0.00000 -0.01070 -0.01079 1.94485 A33 1.96386 0.00000 0.00000 -0.01830 -0.01838 1.94548 A34 1.87367 0.00000 0.00000 0.00839 0.00842 1.88209 A35 1.87549 0.00000 0.00000 0.00766 0.00770 1.88319 A36 1.87967 0.00000 0.00000 0.00682 0.00663 1.88630 A37 2.10250 -0.00002 0.00000 0.05276 0.05129 2.15378 A38 2.13487 0.00001 0.00000 -0.03031 -0.03144 2.10343 A39 2.04580 0.00001 0.00000 -0.02199 -0.02245 2.02335 A40 2.12271 0.00000 0.00000 0.01312 0.01334 2.13604 A41 2.09199 0.00000 0.00000 0.00778 0.00745 2.09944 A42 2.06848 0.00000 0.00000 -0.02083 -0.02119 2.04730 A43 2.09383 0.00000 0.00000 0.00516 0.00517 2.09900 A44 2.09386 0.00000 0.00000 -0.00891 -0.00895 2.08490 A45 2.09550 0.00000 0.00000 0.00377 0.00373 2.09922 A46 2.08733 0.00000 0.00000 -0.01242 -0.01263 2.07470 A47 2.09753 0.00000 0.00000 0.00599 0.00605 2.10358 A48 2.09832 0.00000 0.00000 0.00642 0.00648 2.10480 A49 2.09507 0.00000 0.00000 0.00403 0.00396 2.09903 A50 2.09557 0.00000 0.00000 0.00233 0.00234 2.09791 A51 2.09254 0.00000 0.00000 -0.00636 -0.00636 2.08617 A52 2.12163 0.00000 0.00000 0.01210 0.01235 2.13398 A53 2.08973 0.00000 0.00000 0.01532 0.01516 2.10489 A54 2.07182 0.00001 0.00000 -0.02741 -0.02756 2.04426 A55 1.94488 0.00000 0.00000 0.00445 0.00445 1.94934 A56 1.94446 0.00000 0.00000 0.00012 0.00011 1.94457 A57 1.94565 0.00000 0.00000 -0.00492 -0.00492 1.94073 A58 1.85823 0.00000 0.00000 0.00028 0.00028 1.85850 A59 1.88384 0.00000 0.00000 0.00306 0.00306 1.88690 A60 1.88299 0.00000 0.00000 -0.00288 -0.00289 1.88010 D1 3.11843 -0.00026 0.00000 -0.00808 -0.00806 3.11038 D2 -0.02008 0.00026 0.00000 0.00030 0.00042 -0.01966 D3 0.00651 -0.00026 0.00000 0.00661 0.00649 0.01300 D4 -3.13200 0.00026 0.00000 0.01499 0.01497 -3.11703 D5 2.13520 0.00000 0.00000 0.04148 0.04152 2.17672 D6 -2.07534 0.00000 0.00000 0.04486 0.04491 -2.03044 D7 0.02924 0.00000 0.00000 0.03789 0.03794 0.06718 D8 -1.03490 0.00000 0.00000 0.02693 0.02688 -1.00802 D9 1.03774 0.00000 0.00000 0.03031 0.03026 1.06800 D10 -3.14086 0.00000 0.00000 0.02334 0.02330 -3.11756 D11 -1.39626 0.00102 0.00000 0.00000 -0.00001 -1.39627 D12 2.87554 0.00053 0.00000 0.03422 0.03471 2.91025 D13 0.68470 0.00053 0.00000 0.09565 0.09546 0.78017 D14 1.74231 0.00051 0.00000 -0.00821 -0.00828 1.73403 D15 -0.26907 0.00001 0.00000 0.02601 0.02644 -0.24263 D16 -2.45991 0.00002 0.00000 0.08745 0.08719 -2.37272 D17 0.95721 0.00011 0.00000 0.03676 0.03695 0.99417 D18 3.05457 0.00011 0.00000 0.03421 0.03441 3.08898 D19 -1.12151 0.00011 0.00000 0.02715 0.02735 -1.09416 D20 -1.07468 -0.00016 0.00000 0.05601 0.05573 -1.01895 D21 1.02268 -0.00015 0.00000 0.05347 0.05319 1.07587 D22 3.12978 -0.00016 0.00000 0.04641 0.04613 -3.10728 D23 -3.07076 0.00005 0.00000 -0.04373 -0.04364 -3.11440 D24 -0.97340 0.00005 0.00000 -0.04627 -0.04619 -1.01959 D25 1.13370 0.00005 0.00000 -0.05333 -0.05325 1.08045 D26 1.02352 0.00013 0.00000 -0.00095 -0.00019 1.02333 D27 -1.11915 0.00012 0.00000 0.05046 0.05152 -1.06763 D28 3.11445 0.00013 0.00000 -0.02687 -0.02698 3.08747 D29 3.12285 -0.00018 0.00000 0.04033 0.04007 -3.12026 D30 0.98018 -0.00018 0.00000 0.09174 0.09178 1.07196 D31 -1.06940 -0.00018 0.00000 0.01442 0.01328 -1.05613 D32 -1.16299 0.00006 0.00000 0.06055 0.06063 -1.10236 D33 2.97753 0.00005 0.00000 0.11195 0.11234 3.08986 D34 0.92794 0.00006 0.00000 0.03463 0.03384 0.96178 D35 -3.13891 0.00000 0.00000 0.09386 0.09355 -3.04536 D36 -1.05376 0.00000 0.00000 0.11767 0.11730 -0.93646 D37 1.03365 0.00000 0.00000 0.08932 0.08923 1.12288 D38 -0.96062 0.00000 0.00000 0.07024 0.07085 -0.88977 D39 1.12453 0.00000 0.00000 0.09405 0.09460 1.21913 D40 -3.07125 0.00000 0.00000 0.06570 0.06653 -3.00472 D41 1.08302 0.00000 0.00000 0.09471 0.09425 1.17727 D42 -3.11502 0.00000 0.00000 0.11852 0.11800 -2.99702 D43 -1.02761 0.00000 0.00000 0.09017 0.08993 -0.93768 D44 -2.89689 0.00000 0.00000 -0.09554 -0.09585 -2.99275 D45 -0.81963 0.00000 0.00000 -0.08652 -0.08689 -0.90652 D46 1.30153 0.00000 0.00000 -0.09884 -0.09909 1.20244 D47 1.23757 0.00000 0.00000 -0.00280 -0.00250 1.23506 D48 -2.96836 0.00000 0.00000 0.00622 0.00646 -2.96190 D49 -0.84720 0.00000 0.00000 -0.00610 -0.00574 -0.85293 D50 -0.84198 0.00000 0.00000 -0.00904 -0.00903 -0.85102 D51 1.23528 0.00000 0.00000 -0.00002 -0.00007 1.23521 D52 -2.92675 0.00000 0.00000 -0.01234 -0.01227 -2.93901 D53 1.14338 0.00001 0.00000 0.13506 0.13487 1.27825 D54 -2.00467 0.00001 0.00000 0.22174 0.22236 -1.78231 D55 -3.04858 0.00001 0.00000 0.05773 0.05721 -2.99137 D56 0.08655 0.00000 0.00000 0.14440 0.14471 0.23126 D57 -0.97581 0.00001 0.00000 0.06028 0.05976 -0.91604 D58 2.15932 0.00001 0.00000 0.14696 0.14726 2.30658 D59 3.13725 0.00000 0.00000 0.07773 0.07942 -3.06652 D60 -0.00210 0.00000 0.00000 0.04471 0.04575 0.04366 D61 0.00180 0.00000 0.00000 -0.00459 -0.00434 -0.00254 D62 -3.13755 0.00001 0.00000 -0.03761 -0.03800 3.10763 D63 -3.13507 0.00000 0.00000 -0.07891 -0.07669 3.07143 D64 0.00470 0.00000 0.00000 -0.06598 -0.06395 -0.05925 D65 0.00026 0.00000 0.00000 0.00537 0.00478 0.00505 D66 3.14003 0.00000 0.00000 0.01830 0.01752 -3.12563 D67 -0.00237 0.00000 0.00000 0.01370 0.01404 0.01167 D68 3.14104 0.00000 0.00000 0.00070 0.00079 -3.14135 D69 3.13701 0.00000 0.00000 0.04632 0.04679 -3.09939 D70 -0.00276 0.00000 0.00000 0.03333 0.03353 0.03077 D71 0.00084 0.00000 0.00000 -0.02330 -0.02354 -0.02271 D72 -3.14013 0.00000 0.00000 -0.00943 -0.00961 3.13345 D73 3.14060 0.00000 0.00000 -0.01030 -0.01019 3.13041 D74 -0.00036 0.00000 0.00000 0.00357 0.00374 0.00339 D75 0.00118 0.00000 0.00000 0.02407 0.02396 0.02515 D76 -3.14046 0.00000 0.00000 0.01120 0.01144 -3.12902 D77 -3.14104 0.00000 0.00000 0.01019 0.01002 -3.13103 D78 0.00050 0.00000 0.00000 -0.00267 -0.00250 -0.00201 D79 -0.00175 0.00000 0.00000 -0.01531 -0.01494 -0.01668 D80 -3.14153 0.00000 0.00000 -0.02815 -0.02730 3.11435 D81 3.13990 0.00000 0.00000 -0.00246 -0.00250 3.13740 D82 0.00011 0.00000 0.00000 -0.01531 -0.01486 -0.01475 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.603089 0.001800 NO RMS Displacement 0.147237 0.001200 NO Predicted change in Energy=-1.413868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345547 0.699339 0.340723 2 6 0 0.410499 -0.190292 0.995836 3 6 0 1.565977 0.077799 1.951641 4 1 0 2.463243 0.294806 1.349034 5 6 0 1.903999 -1.229728 2.707149 6 1 0 2.142195 -2.035386 2.000018 7 1 0 2.765731 -1.104341 3.371079 8 1 0 1.061171 -1.569837 3.323219 9 14 0 1.201244 1.481322 3.232801 10 6 0 -0.335925 0.906959 4.182107 11 1 0 -0.708607 1.663002 4.881159 12 1 0 -1.135127 0.666733 3.471162 13 1 0 -0.123384 -0.005940 4.751591 14 6 0 0.853967 3.179635 2.467880 15 1 0 0.808726 3.942643 3.254089 16 1 0 1.642111 3.470274 1.762624 17 1 0 -0.100902 3.190453 1.933351 18 6 0 2.670619 1.656320 4.423831 19 6 0 3.899413 2.229763 4.056994 20 6 0 4.995435 2.268833 4.923078 21 6 0 4.902573 1.715336 6.199303 22 6 0 3.692560 1.149868 6.601825 23 6 0 2.606399 1.114876 5.725733 24 1 0 1.695456 0.638663 6.083419 25 1 0 3.592572 0.722509 7.596948 26 1 0 5.754438 1.736638 6.873428 27 1 0 5.924379 2.724824 4.589618 28 1 0 4.037246 2.639270 3.059750 29 6 0 -1.445913 0.341605 -0.616902 30 1 0 -2.398333 0.807570 -0.332833 31 1 0 -1.220289 0.688767 -1.635535 32 1 0 -1.596687 -0.742693 -0.659856 33 1 0 -0.140088 1.761308 0.466260 34 1 0 0.194725 -1.250272 0.830886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338739 0.000000 3 C 2.575905 1.523340 0.000000 4 H 3.011584 2.138650 1.102413 0.000000 5 C 3.792324 2.497911 1.547475 2.116939 0.000000 6 H 4.052263 2.722411 2.190872 2.440624 1.098115 7 H 4.702803 3.467618 2.202650 2.477453 1.095037 8 H 4.002911 2.782666 2.202445 3.056159 1.097988 9 Si 3.371672 2.902341 1.935013 2.559109 2.849556 10 C 3.847002 3.451584 3.046262 4.029439 3.429022 11 H 4.655751 4.447790 4.033444 4.940496 4.463173 12 H 3.228645 3.041495 3.154639 4.194046 3.662863 13 H 4.472419 3.797988 3.271188 4.284680 3.128528 14 C 3.480732 3.704050 3.224104 3.487668 4.538976 15 H 4.509885 4.726462 4.148110 4.435468 5.315279 16 H 3.694680 3.937585 3.398589 3.305891 4.801118 17 H 2.966810 3.545407 3.530925 3.911655 4.914915 18 C 5.165737 4.502141 3.134276 3.369140 3.444412 19 C 5.845729 5.234489 3.808987 3.624871 4.215665 20 C 7.210227 6.518602 5.038973 4.804433 5.167905 21 C 7.930824 7.133457 5.644203 5.611893 5.464429 22 C 7.463959 6.632878 5.224548 5.462066 4.902033 23 C 6.155078 5.375627 4.049911 4.455166 3.886178 24 H 6.094910 5.312418 4.171681 4.808549 3.864399 25 H 8.256034 7.384678 6.032597 6.363548 5.529253 26 H 8.997890 8.174156 6.672251 6.590127 6.401803 27 H 7.840131 7.198336 5.741196 5.327836 5.945218 28 H 5.510473 5.041772 3.727763 3.301598 4.432180 29 C 1.501941 2.515970 3.967176 4.375910 4.973963 30 H 2.163175 3.263530 4.633264 5.169770 5.648198 31 H 2.161223 3.218125 4.583055 4.757233 5.683371 32 H 2.155451 2.659936 4.182770 4.647050 4.881468 33 H 1.088922 2.095791 2.819790 3.115646 4.259832 34 H 2.081618 1.094223 2.213639 2.793191 2.538189 6 7 8 9 10 6 H 0.000000 7 H 1.770720 0.000000 8 H 1.770935 1.767626 0.000000 9 Si 3.843486 3.025292 3.055711 0.000000 10 C 4.422668 3.784622 2.970537 1.895775 0.000000 11 H 5.486905 4.691434 4.001317 2.529352 1.095064 12 H 4.495170 4.285254 3.138129 2.485759 1.096300 13 H 4.101543 3.385156 2.426766 2.504658 1.096755 14 C 5.392112 4.777349 4.830324 1.894722 3.085364 15 H 6.252013 5.414388 5.518691 2.492514 3.374436 16 H 5.533420 4.977625 5.308076 2.512313 4.041919 17 H 5.687295 5.360028 5.093380 2.511032 3.213484 18 C 4.447786 2.956109 3.769584 1.899537 3.107938 19 C 5.050789 3.587752 4.799063 2.918831 4.438868 20 C 5.933933 4.331118 5.724803 4.227659 5.552219 21 C 6.270694 4.529406 5.815547 4.749183 5.671368 22 C 5.807418 4.046998 5.007021 4.203195 4.705607 23 C 4.901081 3.239553 3.920139 2.885040 3.329156 24 H 4.901457 3.397108 3.591448 3.013361 2.795260 25 H 6.405873 4.677501 5.470612 5.033888 5.208478 26 H 7.143290 5.410174 6.750075 5.835317 6.710000 27 H 6.608369 5.111203 6.610497 5.069049 6.531623 28 H 5.154286 3.965892 5.161689 3.068176 4.835826 29 C 5.037149 5.977682 5.046150 4.809013 4.958042 30 H 5.843029 6.636409 5.566593 5.111227 4.964684 31 H 5.651951 6.646034 5.907250 5.494785 5.888520 32 H 4.767098 5.950623 4.859348 5.284641 5.268347 33 H 4.687869 5.009361 4.549920 3.087282 3.817824 34 H 2.403313 3.617174 2.657927 3.774106 4.020686 11 12 13 14 15 11 H 0.000000 12 H 1.778360 0.000000 13 H 1.773313 1.765109 0.000000 14 C 3.250497 3.358236 4.039609 0.000000 15 H 3.185345 3.815400 4.324656 1.096518 0.000000 16 H 4.303181 4.300233 4.912735 1.096827 1.772606 17 H 3.375201 3.131078 4.261445 1.094355 1.771316 18 C 3.410038 4.046055 3.267566 3.073510 3.172100 19 C 4.715328 5.304041 4.654432 3.564027 3.623667 20 C 5.736278 6.500660 5.604134 4.899931 4.807879 21 C 5.764164 6.707916 5.506261 5.697272 5.513146 22 C 4.753343 5.774169 4.395531 5.409905 5.227182 23 C 3.464536 4.391234 3.107555 4.236492 4.163763 24 H 2.876494 3.851866 2.344666 4.498530 4.439334 25 H 5.173023 6.275058 4.736562 6.312271 6.081076 26 H 6.763542 7.757977 6.487493 6.745792 6.513535 27 H 6.723761 7.437964 6.637676 5.515225 5.425553 28 H 5.176268 5.551001 5.212515 3.282617 3.487104 29 C 5.702489 4.112732 5.539908 4.781186 5.747646 30 H 5.547310 4.010724 5.629259 4.903890 5.742814 31 H 6.608953 5.107455 6.517760 5.229242 6.213938 32 H 6.105645 4.389172 5.656606 5.583287 6.561809 33 H 4.452438 3.349274 4.635462 2.646937 3.664758 34 H 5.070294 3.523417 4.125710 4.768482 5.763269 16 17 18 19 20 16 H 0.000000 17 H 1.773568 0.000000 18 C 3.380871 4.029564 0.000000 19 C 3.449408 4.629828 1.404757 0.000000 20 C 4.762008 5.980009 2.455441 1.397459 0.000000 21 C 5.778801 6.738626 2.852613 2.420837 1.394178 22 C 5.745128 6.352086 2.458560 2.772206 2.401616 23 C 4.709989 5.100947 1.411466 2.387374 2.771889 24 H 5.166251 5.192456 2.177338 3.390491 3.859237 25 H 6.737496 7.197834 3.433754 3.859694 3.392451 26 H 6.785061 7.797624 3.939151 3.408312 2.159440 27 H 5.185114 6.601255 3.428723 2.151571 1.087226 28 H 2.847767 4.323986 2.166698 1.086825 2.127755 29 C 4.998660 4.053244 6.639526 7.347309 8.711863 30 H 5.273151 4.011473 7.002893 7.807357 9.188455 31 H 5.241908 4.499824 7.265758 7.809667 9.173181 32 H 5.840146 4.942847 7.057552 7.828875 9.148471 33 H 2.788791 2.048499 4.855251 5.424978 6.818680 34 H 5.024601 4.585070 5.242860 6.020227 7.223362 21 22 23 24 25 21 C 0.000000 22 C 1.394959 0.000000 23 C 2.420173 1.395890 0.000000 24 H 3.385004 2.125677 1.088363 0.000000 25 H 2.157596 1.087613 2.151263 2.428342 0.000000 26 H 1.086541 2.160881 3.407923 4.278434 2.495116 27 H 2.157368 3.392710 3.858975 4.946443 4.300072 28 H 3.385150 3.857904 3.388004 4.316131 4.945490 29 C 9.415469 8.897596 7.566254 7.406129 9.643585 30 H 9.838499 9.236105 7.864350 7.612879 9.938793 31 H 9.996398 9.602229 8.307429 8.251445 10.411700 32 H 9.763726 9.180955 7.867162 7.630079 9.861543 33 H 7.635334 7.260042 5.968511 6.015150 8.115328 34 H 7.731660 7.162350 5.947237 5.780084 7.824118 26 27 28 29 30 26 H 0.000000 27 H 2.494229 0.000000 28 H 4.278742 2.430861 0.000000 29 C 10.483139 9.333209 6.990141 0.000000 30 H 10.920670 9.857683 7.502095 1.097690 0.000000 31 H 11.052027 9.692489 7.313812 1.099564 1.760379 32 H 10.813717 9.805462 7.550785 1.095572 1.775639 33 H 8.706195 7.396499 4.994710 2.212234 2.578340 34 H 8.737525 7.922019 5.904350 2.705892 3.508975 31 32 33 34 31 H 0.000000 32 H 1.772767 0.000000 33 H 2.595135 3.108028 0.000000 34 H 3.441710 2.385184 3.051994 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2909590 0.3037624 0.2962744 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.1346459130 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 5.05D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.025799 0.026126 -0.011186 Rot= 0.999998 -0.000870 -0.000257 -0.001643 Ang= -0.22 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.934919164 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003158907 -0.001046352 -0.000794538 2 6 0.000115080 0.001467793 0.000556350 3 6 -0.000577226 -0.004087802 -0.001820052 4 1 -0.001075638 0.006150912 0.001261600 5 6 0.000252545 -0.000326053 0.002723309 6 1 -0.000334044 0.000009991 0.000313192 7 1 0.000209207 -0.000063930 -0.000344974 8 1 0.000709462 -0.000432413 -0.001135238 9 14 -0.001804600 -0.001229024 0.000308229 10 6 0.002157072 -0.001098755 0.000576969 11 1 -0.000072218 0.000289664 0.000199922 12 1 0.000116819 0.000930178 0.000595712 13 1 -0.001675538 0.000606551 0.000514804 14 6 0.002339473 -0.000669879 -0.001183410 15 1 0.000264187 -0.000249595 -0.000094373 16 1 -0.000674237 0.001378366 -0.000139265 17 1 0.000294389 0.001312271 0.000608155 18 6 0.000989905 -0.007009476 0.005481880 19 6 0.003008588 0.001342818 -0.003239962 20 6 -0.000071785 -0.000320892 -0.001517716 21 6 -0.002050977 0.002149215 0.000252953 22 6 0.000738830 -0.001010508 0.000287795 23 6 -0.001724642 -0.000392121 0.001602954 24 1 -0.000686313 0.001441283 -0.001866637 25 1 0.000284637 -0.000134349 -0.000187344 26 1 0.000166815 0.000025240 0.000197167 27 1 0.000244381 -0.000313709 0.000072746 28 1 -0.001771432 0.001728288 -0.001507650 29 6 0.000448799 -0.000439690 -0.000941523 30 1 -0.000426386 0.000094020 0.000317547 31 1 -0.000092413 0.000167685 0.000339110 32 1 -0.000368907 0.000000788 -0.000078329 33 1 -0.001341700 -0.000481775 -0.001577064 34 1 -0.000751041 0.000211260 0.000217681 ------------------------------------------------------------------- Cartesian Forces: Max 0.007009476 RMS 0.001580949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007167230 RMS 0.001503931 Search for a local minimum. Step number 10 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 6 ITU= 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.07688012 RMS(Int)= 0.00102191 Iteration 2 RMS(Cart)= 0.00280645 RMS(Int)= 0.00005495 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00005493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005493 Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000451 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000493 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52985 -0.00061 0.00000 -0.00422 -0.00422 2.52563 R2 2.83826 0.00060 0.00000 0.00419 0.00419 2.84245 R3 2.05776 -0.00091 0.00000 -0.00636 -0.00636 2.05141 R4 2.87870 0.00068 0.00000 0.00473 0.00473 2.88342 R5 2.06778 -0.00008 0.00000 -0.00058 -0.00058 2.06720 R6 2.08326 -0.00036 0.00000 -0.00251 -0.00251 2.08075 R7 2.92430 0.00165 0.00000 0.01154 0.01154 2.93584 R8 3.65665 -0.00026 0.00000 -0.00185 -0.00185 3.65480 R9 2.07514 -0.00029 0.00000 -0.00201 -0.00201 2.07313 R10 2.06932 -0.00005 0.00000 -0.00036 -0.00036 2.06896 R11 2.07490 -0.00104 0.00000 -0.00722 -0.00722 2.06768 R12 3.58250 0.00029 0.00000 0.00200 0.00200 3.58449 R13 3.58051 0.00152 0.00000 0.01057 0.01057 3.59108 R14 3.58961 -0.00117 0.00000 -0.00817 -0.00817 3.58144 R15 2.06937 0.00036 0.00000 0.00251 0.00251 2.07188 R16 2.07171 -0.00068 0.00000 -0.00473 -0.00473 2.06698 R17 2.07257 -0.00057 0.00000 -0.00399 -0.00399 2.06858 R18 2.07212 -0.00026 0.00000 -0.00182 -0.00182 2.07030 R19 2.07270 -0.00002 0.00000 -0.00012 -0.00012 2.07258 R20 2.06803 -0.00054 0.00000 -0.00378 -0.00378 2.06425 R21 2.65461 0.00181 0.00000 0.01262 0.01265 2.66726 R22 2.66728 -0.00187 0.00000 -0.01301 -0.01300 2.65428 R23 2.64082 -0.00135 0.00000 -0.00939 -0.00937 2.63144 R24 2.05380 0.00181 0.00000 0.01266 0.01266 2.06646 R25 2.63461 0.00148 0.00000 0.01036 0.01035 2.64496 R26 2.05456 0.00006 0.00000 0.00041 0.00041 2.05497 R27 2.63609 0.00121 0.00000 0.00841 0.00837 2.64446 R28 2.05326 0.00025 0.00000 0.00177 0.00177 2.05503 R29 2.63785 0.00024 0.00000 0.00171 0.00168 2.63953 R30 2.05529 -0.00015 0.00000 -0.00104 -0.00104 2.05425 R31 2.05671 -0.00067 0.00000 -0.00470 -0.00470 2.05201 R32 2.07433 0.00049 0.00000 0.00342 0.00342 2.07776 R33 2.07788 -0.00029 0.00000 -0.00199 -0.00199 2.07589 R34 2.07033 0.00006 0.00000 0.00042 0.00042 2.07076 A1 2.17423 -0.00081 0.00000 -0.00568 -0.00568 2.16855 A2 2.07728 0.00235 0.00000 0.01639 0.01639 2.09368 A3 2.03088 -0.00154 0.00000 -0.01072 -0.01072 2.02016 A4 2.23757 0.00469 0.00000 0.03276 0.03276 2.27033 A5 2.04722 -0.00285 0.00000 -0.01976 -0.01976 2.02745 A6 1.99834 -0.00185 0.00000 -0.01296 -0.01296 1.98538 A7 1.88497 -0.00113 0.00000 -0.00816 -0.00802 1.87695 A8 1.90003 -0.00161 0.00000 -0.01373 -0.01356 1.88647 A9 1.98242 0.00594 0.00000 0.04334 0.04339 2.02581 A10 1.82907 0.00300 0.00000 0.01375 0.01353 1.84260 A11 1.95256 -0.00380 0.00000 -0.01990 -0.01992 1.93264 A12 1.90793 -0.00260 0.00000 -0.01763 -0.01760 1.89034 A13 1.93147 0.00003 0.00000 0.00023 0.00023 1.93170 A14 1.95105 -0.00006 0.00000 -0.00040 -0.00041 1.95065 A15 1.94764 0.00054 0.00000 0.00375 0.00374 1.95139 A16 1.87942 -0.00008 0.00000 -0.00058 -0.00058 1.87883 A17 1.87607 -0.00062 0.00000 -0.00434 -0.00434 1.87173 A18 1.87480 0.00015 0.00000 0.00108 0.00108 1.87587 A19 1.83861 0.00303 0.00000 0.02112 0.02114 1.85975 A20 2.00137 0.00017 0.00000 0.00122 0.00114 2.00251 A21 1.91363 -0.00238 0.00000 -0.01660 -0.01662 1.89700 A22 1.90192 -0.00075 0.00000 -0.00525 -0.00531 1.89661 A23 1.91894 0.00017 0.00000 0.00119 0.00127 1.92022 A24 1.88845 -0.00017 0.00000 -0.00121 -0.00125 1.88720 A25 1.96756 -0.00083 0.00000 -0.00576 -0.00576 1.96181 A26 1.91002 -0.00012 0.00000 -0.00085 -0.00088 1.90914 A27 1.93377 0.00275 0.00000 0.01921 0.01920 1.95297 A28 1.89353 -0.00021 0.00000 -0.00149 -0.00151 1.89202 A29 1.88510 -0.00100 0.00000 -0.00699 -0.00698 1.87813 A30 1.87089 -0.00064 0.00000 -0.00449 -0.00453 1.86636 A31 1.91964 -0.00103 0.00000 -0.00720 -0.00717 1.91247 A32 1.94485 0.00209 0.00000 0.01457 0.01453 1.95938 A33 1.94548 0.00142 0.00000 0.00989 0.00984 1.95532 A34 1.88209 -0.00078 0.00000 -0.00546 -0.00543 1.87666 A35 1.88319 -0.00060 0.00000 -0.00420 -0.00417 1.87902 A36 1.88630 -0.00124 0.00000 -0.00864 -0.00874 1.87756 A37 2.15378 -0.00717 0.00000 -0.05000 -0.05005 2.10374 A38 2.10343 0.00307 0.00000 0.02142 0.02140 2.12483 A39 2.02335 0.00416 0.00000 0.02905 0.02910 2.05245 A40 2.13604 -0.00222 0.00000 -0.01547 -0.01542 2.12062 A41 2.09944 -0.00053 0.00000 -0.00372 -0.00376 2.09568 A42 2.04730 0.00278 0.00000 0.01937 0.01933 2.06663 A43 2.09900 -0.00094 0.00000 -0.00657 -0.00656 2.09244 A44 2.08490 0.00071 0.00000 0.00493 0.00492 2.08983 A45 2.09922 0.00024 0.00000 0.00167 0.00166 2.10089 A46 2.07470 0.00193 0.00000 0.01350 0.01345 2.08815 A47 2.10358 -0.00093 0.00000 -0.00651 -0.00648 2.09710 A48 2.10480 -0.00100 0.00000 -0.00696 -0.00693 2.09787 A49 2.09903 -0.00063 0.00000 -0.00442 -0.00448 2.09456 A50 2.09791 0.00011 0.00000 0.00079 0.00081 2.09873 A51 2.08617 0.00052 0.00000 0.00366 0.00369 2.08986 A52 2.13398 -0.00229 0.00000 -0.01599 -0.01601 2.11798 A53 2.10489 -0.00113 0.00000 -0.00791 -0.00791 2.09699 A54 2.04426 0.00343 0.00000 0.02393 0.02394 2.06820 A55 1.94934 -0.00030 0.00000 -0.00210 -0.00210 1.94724 A56 1.94457 -0.00012 0.00000 -0.00086 -0.00086 1.94371 A57 1.94073 0.00055 0.00000 0.00381 0.00381 1.94454 A58 1.85850 0.00008 0.00000 0.00054 0.00054 1.85904 A59 1.88690 -0.00025 0.00000 -0.00173 -0.00173 1.88517 A60 1.88010 0.00003 0.00000 0.00024 0.00024 1.88034 D1 3.11038 -0.00027 0.00000 0.00332 0.00329 3.11367 D2 -0.01966 0.00056 0.00000 -0.00132 -0.00130 -0.02096 D3 0.01300 -0.00020 0.00000 0.00384 0.00383 0.01682 D4 -3.11703 0.00064 0.00000 -0.00079 -0.00077 -3.11780 D5 2.17672 -0.00007 0.00000 -0.00051 -0.00051 2.17620 D6 -2.03044 -0.00026 0.00000 -0.00181 -0.00181 -2.03225 D7 0.06718 0.00007 0.00000 0.00050 0.00050 0.06768 D8 -1.00802 -0.00006 0.00000 -0.00040 -0.00040 -1.00843 D9 1.06800 -0.00024 0.00000 -0.00170 -0.00170 1.06630 D10 -3.11756 0.00009 0.00000 0.00061 0.00061 -3.11695 D11 -1.39627 0.00291 0.00000 0.00000 0.00000 -1.39627 D12 2.91025 0.00078 0.00000 -0.00503 -0.00503 2.90522 D13 0.78017 0.00127 0.00000 -0.00171 -0.00161 0.77856 D14 1.73403 0.00209 0.00000 0.00448 0.00446 1.73849 D15 -0.24263 -0.00004 0.00000 -0.00055 -0.00057 -0.24320 D16 -2.37272 0.00045 0.00000 0.00277 0.00285 -2.36986 D17 0.99417 -0.00178 0.00000 -0.01449 -0.01452 0.97964 D18 3.08898 -0.00190 0.00000 -0.01534 -0.01537 3.07361 D19 -1.09416 -0.00137 0.00000 -0.01163 -0.01166 -1.10583 D20 -1.01895 -0.00127 0.00000 -0.00579 -0.00584 -1.02478 D21 1.07587 -0.00139 0.00000 -0.00664 -0.00668 1.06918 D22 -3.10728 -0.00086 0.00000 -0.00293 -0.00298 -3.11025 D23 -3.11440 0.00285 0.00000 0.01889 0.01897 -3.09544 D24 -1.01959 0.00273 0.00000 0.01804 0.01812 -1.00147 D25 1.08045 0.00326 0.00000 0.02174 0.02182 1.10228 D26 1.02333 -0.00004 0.00000 -0.00285 -0.00277 1.02056 D27 -1.06763 -0.00128 0.00000 -0.01153 -0.01153 -1.07917 D28 3.08747 0.00064 0.00000 0.00187 0.00182 3.08929 D29 -3.12026 0.00000 0.00000 0.00365 0.00358 -3.11669 D30 1.07196 -0.00124 0.00000 -0.00502 -0.00519 1.06677 D31 -1.05613 0.00068 0.00000 0.00837 0.00817 -1.04796 D32 -1.10236 -0.00012 0.00000 -0.00190 -0.00169 -1.10405 D33 3.08986 -0.00137 0.00000 -0.01057 -0.01045 3.07941 D34 0.96178 0.00055 0.00000 0.00282 0.00290 0.96468 D35 -3.04536 -0.00066 0.00000 -0.00460 -0.00458 -3.04994 D36 -0.93646 -0.00156 0.00000 -0.01090 -0.01088 -0.94734 D37 1.12288 -0.00077 0.00000 -0.00539 -0.00534 1.11754 D38 -0.88977 0.00093 0.00000 0.00648 0.00647 -0.88330 D39 1.21913 0.00003 0.00000 0.00018 0.00017 1.21930 D40 -3.00472 0.00082 0.00000 0.00569 0.00571 -2.99901 D41 1.17727 0.00037 0.00000 0.00257 0.00253 1.17980 D42 -2.99702 -0.00053 0.00000 -0.00373 -0.00377 -3.00079 D43 -0.93768 0.00026 0.00000 0.00178 0.00177 -0.93591 D44 -2.99275 0.00228 0.00000 0.01591 0.01592 -2.97683 D45 -0.90652 0.00196 0.00000 0.01368 0.01364 -0.89288 D46 1.20244 0.00280 0.00000 0.01956 0.01960 1.22204 D47 1.23506 -0.00114 0.00000 -0.00796 -0.00793 1.22713 D48 -2.96190 -0.00146 0.00000 -0.01020 -0.01021 -2.97210 D49 -0.85293 -0.00062 0.00000 -0.00431 -0.00425 -0.85718 D50 -0.85102 -0.00082 0.00000 -0.00569 -0.00572 -0.85674 D51 1.23521 -0.00114 0.00000 -0.00793 -0.00799 1.22722 D52 -2.93901 -0.00029 0.00000 -0.00204 -0.00203 -2.94105 D53 1.27825 -0.00068 0.00000 -0.00476 -0.00479 1.27346 D54 -1.78231 -0.00193 0.00000 -0.01350 -0.01341 -1.79572 D55 -2.99137 0.00171 0.00000 0.01190 0.01185 -2.97952 D56 0.23126 0.00045 0.00000 0.00316 0.00323 0.23449 D57 -0.91604 0.00079 0.00000 0.00552 0.00542 -0.91062 D58 2.30658 -0.00046 0.00000 -0.00322 -0.00320 2.30338 D59 -3.06652 -0.00119 0.00000 -0.00833 -0.00817 -3.07470 D60 0.04366 -0.00020 0.00000 -0.00138 -0.00130 0.04236 D61 -0.00254 -0.00001 0.00000 -0.00008 -0.00004 -0.00258 D62 3.10763 0.00099 0.00000 0.00688 0.00684 3.11447 D63 3.07143 0.00066 0.00000 0.00461 0.00482 3.07624 D64 -0.05925 0.00017 0.00000 0.00121 0.00142 -0.05783 D65 0.00505 0.00001 0.00000 0.00005 -0.00002 0.00502 D66 -3.12563 -0.00048 0.00000 -0.00335 -0.00342 -3.12905 D67 0.01167 -0.00034 0.00000 -0.00240 -0.00237 0.00930 D68 -3.14135 0.00012 0.00000 0.00084 0.00085 -3.14051 D69 -3.09939 -0.00126 0.00000 -0.00879 -0.00875 -3.10815 D70 0.03077 -0.00079 0.00000 -0.00554 -0.00554 0.02523 D71 -0.02271 0.00064 0.00000 0.00448 0.00446 -0.01825 D72 3.13345 0.00023 0.00000 0.00163 0.00162 3.13507 D73 3.13041 0.00017 0.00000 0.00119 0.00120 3.13161 D74 0.00339 -0.00024 0.00000 -0.00166 -0.00164 0.00174 D75 0.02515 -0.00064 0.00000 -0.00446 -0.00447 0.02067 D76 -3.12902 -0.00025 0.00000 -0.00173 -0.00171 -3.13073 D77 -3.13103 -0.00023 0.00000 -0.00160 -0.00162 -3.13265 D78 -0.00201 0.00016 0.00000 0.00112 0.00114 -0.00087 D79 -0.01668 0.00035 0.00000 0.00245 0.00248 -0.01420 D80 3.11435 0.00080 0.00000 0.00555 0.00564 3.11999 D81 3.13740 -0.00003 0.00000 -0.00024 -0.00025 3.13715 D82 -0.01475 0.00041 0.00000 0.00286 0.00291 -0.01184 Item Value Threshold Converged? Maximum Force 0.007167 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.262836 0.001800 NO RMS Displacement 0.077779 0.001200 NO Predicted change in Energy=-1.241098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346181 0.679665 0.282963 2 6 0 0.427633 -0.160591 0.976811 3 6 0 1.544275 0.129647 1.975343 4 1 0 2.450859 0.370354 1.398671 5 6 0 1.868913 -1.187678 2.732229 6 1 0 2.129068 -1.986068 2.026241 7 1 0 2.712555 -1.063936 3.418993 8 1 0 1.015678 -1.539663 3.319848 9 14 0 1.178595 1.507182 3.282694 10 6 0 -0.368479 0.955120 4.231250 11 1 0 -0.717178 1.715088 4.940430 12 1 0 -1.175021 0.748886 3.521775 13 1 0 -0.194832 0.032211 4.793683 14 6 0 0.860824 3.232472 2.552211 15 1 0 0.831347 3.972982 3.359067 16 1 0 1.647319 3.538436 1.851713 17 1 0 -0.092212 3.283273 2.020818 18 6 0 2.654975 1.630030 4.464663 19 6 0 3.869876 2.207364 4.036991 20 6 0 4.991436 2.237104 4.861778 21 6 0 4.930445 1.675762 6.142482 22 6 0 3.733559 1.107447 6.592787 23 6 0 2.615105 1.080180 5.756537 24 1 0 1.705067 0.615054 6.123438 25 1 0 3.672297 0.677785 7.589453 26 1 0 5.805522 1.691180 6.787934 27 1 0 5.912738 2.690156 4.503340 28 1 0 3.953697 2.624432 3.029608 29 6 0 -1.396355 0.245324 -0.702417 30 1 0 -2.380941 0.668484 -0.456597 31 1 0 -1.155768 0.584403 -1.719211 32 1 0 -1.493478 -0.845845 -0.728651 33 1 0 -0.208237 1.751745 0.383209 34 1 0 0.250772 -1.227355 0.811328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336504 0.000000 3 C 2.596246 1.525842 0.000000 4 H 3.027195 2.133850 1.101084 0.000000 5 C 3.793746 2.492726 1.553580 2.131784 0.000000 6 H 4.033857 2.707129 2.195637 2.459699 1.097053 7 H 4.714944 3.464268 2.207633 2.491461 1.094847 8 H 4.000344 2.781629 2.207647 3.065752 1.094167 9 Si 3.465273 2.943214 1.934035 2.541767 2.835810 10 C 3.957947 3.531285 3.070692 4.039074 3.441593 11 H 4.785577 4.532002 4.052103 4.938505 4.471026 12 H 3.343901 3.142052 3.188963 4.218752 3.693128 13 H 4.559463 3.872098 3.313160 4.317422 3.161766 14 C 3.622592 3.765954 3.229149 3.471395 4.537220 15 H 4.657782 4.787960 4.146587 4.409638 5.301121 16 H 3.821988 3.991978 3.412586 3.299646 4.812542 17 H 3.140608 3.635985 3.553240 3.916551 4.933712 18 C 5.234191 4.509156 3.111514 3.320957 3.399809 19 C 5.848224 5.178894 3.738411 3.514106 4.151212 20 C 7.202869 6.455247 4.965461 4.683204 5.100418 21 C 7.947891 7.094482 5.587635 5.509644 5.403897 22 C 7.526032 6.638995 5.202869 5.400691 4.862964 23 C 6.236156 5.400956 4.043218 4.418351 3.853105 24 H 6.190554 5.359220 4.179494 4.789521 3.844085 25 H 8.338643 7.413350 6.028861 6.317611 5.506794 26 H 9.010065 8.131414 6.614956 6.484019 6.342985 27 H 7.812025 7.116850 5.659545 5.196639 5.875964 28 H 5.460323 4.939985 3.625015 3.162173 4.355104 29 C 1.504158 2.512271 3.978829 4.385346 4.950985 30 H 2.165023 3.260385 4.648871 5.184322 5.628073 31 H 2.161760 3.214142 4.598561 4.772291 5.666064 32 H 2.160285 2.658729 4.182238 4.643537 4.837376 33 H 1.085557 2.100886 2.870086 3.163890 4.297982 34 H 2.066941 1.093915 2.206702 2.781731 2.511934 6 7 8 9 10 6 H 0.000000 7 H 1.769334 0.000000 8 H 1.764181 1.765088 0.000000 9 Si 3.832084 2.997042 3.051424 0.000000 10 C 4.444140 3.772150 2.995076 1.896831 0.000000 11 H 5.503832 4.669134 4.027714 2.526909 1.096394 12 H 4.542422 4.290704 3.174491 2.484287 1.093800 13 H 4.139166 3.397677 2.471500 2.518914 1.094644 14 C 5.396132 4.758082 4.835961 1.900318 3.084913 15 H 6.242658 5.377089 5.515866 2.491302 3.362704 16 H 5.548214 4.977240 5.323671 2.528517 4.049587 17 H 5.718397 5.359089 5.116210 2.522257 3.222209 18 C 4.393022 2.890362 3.747646 1.895215 3.106648 19 C 4.965722 3.524587 4.764551 2.881355 4.423743 20 C 5.836831 4.262839 5.696330 4.190949 5.547048 21 C 6.180627 4.454479 5.799278 4.720507 5.678973 22 C 5.744351 3.978734 5.010609 4.200517 4.735692 23 C 4.853165 3.173459 3.919081 2.892367 3.353194 24 H 4.871615 3.338871 3.602524 3.023722 2.827652 25 H 6.358223 4.620328 5.495837 5.045257 5.261398 26 H 7.050687 5.339183 6.738588 5.807668 6.722849 27 H 6.505325 5.050762 6.578239 5.030061 6.522122 28 H 5.058925 3.911024 5.104496 3.002247 4.786622 29 C 4.985307 5.965176 5.018237 4.909559 5.089343 30 H 5.792349 6.630625 5.538454 5.230298 5.109606 31 H 5.605879 6.639434 5.883787 5.596412 6.013755 32 H 4.691735 5.911110 4.813272 5.363544 5.395342 33 H 4.704656 5.067058 4.577683 3.223372 3.932900 34 H 2.362129 3.589846 2.641077 3.800815 4.103965 11 12 13 14 15 11 H 0.000000 12 H 1.776443 0.000000 13 H 1.768179 1.758450 0.000000 14 C 3.239774 3.354537 4.047255 0.000000 15 H 3.161760 3.800893 4.317505 1.095556 0.000000 16 H 4.296000 4.305380 4.933793 1.096761 1.768264 17 H 3.372525 3.138226 4.274192 1.092353 1.766231 18 C 3.406613 4.041575 3.283699 3.073154 3.168184 19 C 4.701022 5.276703 4.671800 3.508534 3.579057 20 C 5.732972 6.483487 5.635918 4.835992 4.751606 21 C 5.774264 6.708497 5.548782 5.645814 5.461431 22 C 4.786290 5.801193 4.452546 5.393940 5.204908 23 C 3.489018 4.412366 3.149773 4.239996 4.159081 24 H 2.911504 3.883487 2.391144 4.507471 4.436307 25 H 5.230756 6.328314 4.815369 6.309090 6.068401 26 H 6.779340 7.764257 6.537083 6.690813 6.458031 27 H 6.715475 7.414063 6.667187 5.442688 5.364284 28 H 5.127887 5.483033 5.200179 3.188022 3.417045 29 C 5.870538 4.259855 5.629937 4.960898 5.945902 30 H 5.743814 4.157903 5.722706 5.112338 5.983127 31 H 6.769168 5.243602 6.606520 5.415160 6.420281 32 H 6.268931 4.550901 5.740526 5.739290 6.733153 33 H 4.585698 3.433801 4.733842 2.835491 3.856211 34 H 5.161820 3.644851 4.200502 4.826270 5.819927 16 17 18 19 20 16 H 0.000000 17 H 1.766259 0.000000 18 C 3.388937 4.031455 0.000000 19 C 3.389240 4.573912 1.411454 0.000000 20 C 4.683703 5.916840 2.446485 1.392500 0.000000 21 C 5.714820 6.693227 2.827531 2.416713 1.399653 22 C 5.721877 6.346151 2.442405 2.785766 2.419663 23 C 4.714581 5.112609 1.404586 2.408699 2.790344 24 H 5.176595 5.213549 2.164263 3.402221 3.875959 25 H 6.723505 7.209007 3.421407 3.872808 3.407612 26 H 6.713366 7.748769 3.915006 3.403067 2.161214 27 H 5.093575 6.524885 3.426132 2.150316 1.087443 28 H 2.746309 4.221505 2.175982 1.093523 2.140975 29 C 5.160632 4.283215 6.710395 7.351515 8.702375 30 H 5.458187 4.267668 7.106605 7.850681 9.224838 31 H 5.416190 4.733167 7.338624 7.811847 9.155816 32 H 5.978696 5.154875 7.092964 7.797370 9.100087 33 H 2.965107 2.245173 4.987090 5.494426 6.879663 34 H 5.074003 4.682549 5.224145 5.941389 7.133198 21 22 23 24 25 21 C 0.000000 22 C 1.399390 0.000000 23 C 2.421668 1.396781 0.000000 24 H 3.395369 2.139514 1.085876 0.000000 25 H 2.161625 1.087063 2.153871 2.454206 0.000000 26 H 1.087476 2.161447 3.408205 4.291075 2.494003 27 H 2.163488 3.408750 3.877746 4.963392 4.311996 28 H 3.397646 3.878911 3.407739 4.320384 4.965965 29 C 9.430122 8.959870 7.648979 7.506519 9.727968 30 H 9.900446 9.342035 7.983295 7.745656 10.068799 31 H 10.001964 9.657557 8.387615 8.348202 10.486666 32 H 9.738468 9.205472 7.915029 7.701691 9.909467 33 H 7.718877 7.383206 6.106956 6.156544 8.254810 34 H 7.664766 7.141874 5.947257 5.807578 7.828114 26 27 28 29 30 26 H 0.000000 27 H 2.495760 0.000000 28 H 4.292463 2.452356 0.000000 29 C 10.491086 9.300535 6.943429 0.000000 30 H 10.979404 9.872855 7.490460 1.099501 0.000000 31 H 11.047897 9.649773 7.267711 1.098511 1.761339 32 H 10.780118 9.732886 7.472552 1.095797 1.776174 33 H 8.785754 7.437906 5.008663 2.204430 2.568924 34 H 8.665616 7.812535 5.785211 2.678289 3.482492 31 32 33 34 31 H 0.000000 32 H 1.772249 0.000000 33 H 2.584700 3.104118 0.000000 34 H 3.415326 2.357858 3.044505 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2709255 0.3023519 0.2962338 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5733169950 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 5.04D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.013012 0.013504 0.005954 Rot= 0.999999 -0.000858 -0.000494 0.000717 Ang= -0.14 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.935954052 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001390728 -0.000346994 -0.001651868 2 6 0.000042863 -0.001023146 0.003114725 3 6 -0.002441411 -0.006073415 -0.001278725 4 1 0.000241687 0.004806297 0.001533190 5 6 0.003138642 0.001976978 0.000047333 6 1 0.000072002 -0.000236815 -0.000336129 7 1 0.000183636 -0.000108583 -0.000312654 8 1 -0.001562244 -0.000282451 0.000133716 9 14 -0.004791256 -0.000358193 -0.001137770 10 6 0.001978814 0.000443199 0.000794825 11 1 0.000109357 0.000146675 -0.000609897 12 1 -0.001486878 0.000708938 -0.000616570 13 1 -0.000122056 -0.000647200 0.000784936 14 6 0.003378151 -0.001712655 -0.000905462 15 1 0.000023620 0.000299051 0.000506900 16 1 -0.000009168 0.000372105 0.000186465 17 1 -0.001715467 -0.000257648 -0.000776398 18 6 0.001871953 -0.001656134 -0.004791719 19 6 -0.002522136 -0.000513256 -0.002429311 20 6 0.001024850 -0.001530191 0.002764173 21 6 -0.002828369 0.001307474 0.000373365 22 6 0.003521146 0.000953843 -0.001678147 23 6 0.002224752 0.001191607 0.001204954 24 1 -0.001185751 0.000274729 0.000027027 25 1 0.000602778 -0.000118566 0.000136631 26 1 -0.000298726 0.000024707 -0.000117277 27 1 0.000345863 -0.000480616 0.000612311 28 1 -0.001210797 -0.000229566 0.003192216 29 6 -0.000262487 0.000040987 0.000307466 30 1 0.000582473 -0.000279049 0.000004899 31 1 -0.000043865 0.000382463 -0.000260145 32 1 -0.000059301 0.000122115 0.000107162 33 1 0.000100944 0.003143577 0.000749136 34 1 -0.000294347 -0.000340263 0.000320644 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073415 RMS 0.001619959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005307762 RMS 0.001188945 Search for a local minimum. Step number 11 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 6 ITU= 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.07007479 RMS(Int)= 0.00090515 Iteration 2 RMS(Cart)= 0.00244575 RMS(Int)= 0.00005929 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00005929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005929 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000917 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00001003 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001060 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001096 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52563 0.00131 0.00000 0.01231 0.01231 2.53794 R2 2.84245 -0.00033 0.00000 -0.00308 -0.00308 2.83937 R3 2.05141 0.00318 0.00000 0.02999 0.02999 2.08139 R4 2.88342 -0.00314 0.00000 -0.02961 -0.02961 2.85381 R5 2.06720 0.00033 0.00000 0.00315 0.00315 2.07035 R6 2.08075 0.00044 0.00000 0.00417 0.00417 2.08492 R7 2.93584 -0.00097 0.00000 -0.00919 -0.00919 2.92665 R8 3.65480 -0.00275 0.00000 -0.02595 -0.02595 3.62884 R9 2.07313 0.00040 0.00000 0.00379 0.00379 2.07692 R10 2.06896 -0.00007 0.00000 -0.00063 -0.00063 2.06833 R11 2.06768 0.00139 0.00000 0.01309 0.01309 2.08076 R12 3.58449 -0.00041 0.00000 -0.00389 -0.00389 3.58061 R13 3.59108 -0.00107 0.00000 -0.01012 -0.01012 3.58096 R14 3.58144 0.00072 0.00000 0.00675 0.00675 3.58818 R15 2.07188 -0.00032 0.00000 -0.00303 -0.00303 2.06885 R16 2.06698 0.00136 0.00000 0.01281 0.01281 2.07980 R17 2.06858 0.00092 0.00000 0.00871 0.00871 2.07728 R18 2.07030 0.00057 0.00000 0.00537 0.00537 2.07567 R19 2.07258 -0.00001 0.00000 -0.00014 -0.00014 2.07244 R20 2.06425 0.00186 0.00000 0.01754 0.01754 2.08179 R21 2.66726 -0.00249 0.00000 -0.02343 -0.02340 2.64386 R22 2.65428 0.00111 0.00000 0.01045 0.01046 2.66474 R23 2.63144 0.00235 0.00000 0.02218 0.02220 2.65364 R24 2.06646 -0.00312 0.00000 -0.02937 -0.02937 2.03709 R25 2.64496 -0.00268 0.00000 -0.02527 -0.02528 2.61968 R26 2.05497 -0.00010 0.00000 -0.00099 -0.00099 2.05398 R27 2.64446 -0.00415 0.00000 -0.03906 -0.03909 2.60537 R28 2.05503 -0.00031 0.00000 -0.00292 -0.00292 2.05212 R29 2.63953 0.00080 0.00000 0.00753 0.00751 2.64705 R30 2.05425 0.00013 0.00000 0.00126 0.00126 2.05552 R31 2.05201 0.00088 0.00000 0.00830 0.00830 2.06031 R32 2.07776 -0.00063 0.00000 -0.00589 -0.00589 2.07186 R33 2.07589 0.00034 0.00000 0.00323 0.00323 2.07912 R34 2.07076 -0.00011 0.00000 -0.00107 -0.00107 2.06968 A1 2.16855 0.00052 0.00000 0.00489 0.00489 2.17345 A2 2.09368 -0.00033 0.00000 -0.00312 -0.00313 2.09055 A3 2.02016 -0.00018 0.00000 -0.00166 -0.00166 2.01849 A4 2.27033 -0.00531 0.00000 -0.05000 -0.05001 2.22033 A5 2.02745 0.00273 0.00000 0.02575 0.02574 2.05319 A6 1.98538 0.00258 0.00000 0.02430 0.02429 2.00967 A7 1.87695 0.00122 0.00000 0.01120 0.01097 1.88792 A8 1.88647 0.00209 0.00000 0.01684 0.01698 1.90345 A9 2.02581 -0.00288 0.00000 -0.02496 -0.02522 2.00059 A10 1.84260 -0.00002 0.00000 -0.00844 -0.00847 1.83413 A11 1.93264 -0.00218 0.00000 -0.01321 -0.01319 1.91945 A12 1.89034 0.00209 0.00000 0.02028 0.02047 1.91081 A13 1.93170 -0.00012 0.00000 -0.00109 -0.00109 1.93061 A14 1.95065 0.00027 0.00000 0.00256 0.00256 1.95321 A15 1.95139 -0.00079 0.00000 -0.00747 -0.00748 1.94391 A16 1.87883 -0.00007 0.00000 -0.00068 -0.00068 1.87815 A17 1.87173 0.00020 0.00000 0.00191 0.00190 1.87363 A18 1.87587 0.00054 0.00000 0.00512 0.00513 1.88100 A19 1.85975 0.00238 0.00000 0.02243 0.02247 1.88222 A20 2.00251 -0.00200 0.00000 -0.01881 -0.01885 1.98366 A21 1.89700 -0.00063 0.00000 -0.00596 -0.00605 1.89095 A22 1.89661 0.00002 0.00000 0.00021 0.00032 1.89693 A23 1.92022 -0.00013 0.00000 -0.00126 -0.00126 1.91896 A24 1.88720 0.00040 0.00000 0.00376 0.00365 1.89085 A25 1.96181 -0.00087 0.00000 -0.00824 -0.00824 1.95357 A26 1.90914 0.00036 0.00000 0.00341 0.00339 1.91253 A27 1.95297 0.00079 0.00000 0.00747 0.00747 1.96044 A28 1.89202 -0.00036 0.00000 -0.00337 -0.00338 1.88864 A29 1.87813 0.00005 0.00000 0.00046 0.00047 1.87860 A30 1.86636 0.00003 0.00000 0.00032 0.00028 1.86664 A31 1.91247 -0.00021 0.00000 -0.00198 -0.00198 1.91049 A32 1.95938 0.00058 0.00000 0.00550 0.00550 1.96488 A33 1.95532 -0.00057 0.00000 -0.00534 -0.00534 1.94998 A34 1.87666 -0.00018 0.00000 -0.00174 -0.00174 1.87493 A35 1.87902 0.00026 0.00000 0.00247 0.00246 1.88148 A36 1.87756 0.00012 0.00000 0.00116 0.00117 1.87873 A37 2.10374 0.00007 0.00000 0.00068 0.00065 2.10438 A38 2.12483 0.00204 0.00000 0.01918 0.01915 2.14399 A39 2.05245 -0.00205 0.00000 -0.01932 -0.01930 2.03315 A40 2.12062 0.00048 0.00000 0.00448 0.00452 2.12514 A41 2.09568 -0.00090 0.00000 -0.00844 -0.00846 2.08722 A42 2.06663 0.00043 0.00000 0.00410 0.00407 2.07070 A43 2.09244 0.00054 0.00000 0.00505 0.00505 2.09749 A44 2.08983 0.00054 0.00000 0.00509 0.00509 2.09491 A45 2.10089 -0.00107 0.00000 -0.01011 -0.01012 2.09077 A46 2.08815 -0.00016 0.00000 -0.00149 -0.00152 2.08663 A47 2.09710 0.00014 0.00000 0.00128 0.00129 2.09839 A48 2.09787 0.00003 0.00000 0.00024 0.00025 2.09813 A49 2.09456 0.00044 0.00000 0.00411 0.00407 2.09862 A50 2.09873 -0.00081 0.00000 -0.00759 -0.00757 2.09116 A51 2.08986 0.00037 0.00000 0.00351 0.00352 2.09339 A52 2.11798 0.00077 0.00000 0.00726 0.00725 2.12523 A53 2.09699 -0.00097 0.00000 -0.00918 -0.00918 2.08780 A54 2.06820 0.00021 0.00000 0.00195 0.00195 2.07014 A55 1.94724 -0.00023 0.00000 -0.00214 -0.00214 1.94510 A56 1.94371 0.00003 0.00000 0.00028 0.00028 1.94399 A57 1.94454 0.00004 0.00000 0.00037 0.00036 1.94491 A58 1.85904 0.00001 0.00000 0.00006 0.00006 1.85910 A59 1.88517 -0.00002 0.00000 -0.00016 -0.00016 1.88502 A60 1.88034 0.00018 0.00000 0.00168 0.00168 1.88201 D1 3.11367 -0.00027 0.00000 0.00338 0.00342 3.11708 D2 -0.02096 0.00010 0.00000 -0.00507 -0.00510 -0.02606 D3 0.01682 -0.00059 0.00000 0.00045 0.00048 0.01731 D4 -3.11780 -0.00022 0.00000 -0.00800 -0.00804 -3.12584 D5 2.17620 -0.00025 0.00000 -0.00233 -0.00233 2.17388 D6 -2.03225 -0.00037 0.00000 -0.00348 -0.00348 -2.03573 D7 0.06768 -0.00010 0.00000 -0.00090 -0.00090 0.06678 D8 -1.00843 0.00005 0.00000 0.00045 0.00045 -1.00797 D9 1.06630 -0.00007 0.00000 -0.00070 -0.00070 1.06560 D10 -3.11695 0.00020 0.00000 0.00188 0.00188 -3.11507 D11 -1.39627 0.00245 0.00000 0.00000 0.00001 -1.39626 D12 2.90522 0.00086 0.00000 -0.00395 -0.00415 2.90107 D13 0.77856 -0.00152 0.00000 -0.02644 -0.02648 0.75208 D14 1.73849 0.00209 0.00000 0.00830 0.00836 1.74685 D15 -0.24320 0.00050 0.00000 0.00434 0.00420 -0.23901 D16 -2.36986 -0.00188 0.00000 -0.01814 -0.01813 -2.38799 D17 0.97964 0.00098 0.00000 0.00691 0.00676 0.98641 D18 3.07361 0.00099 0.00000 0.00701 0.00686 3.08047 D19 -1.10583 0.00132 0.00000 0.01016 0.01000 -1.09583 D20 -1.02478 -0.00137 0.00000 -0.00953 -0.00947 -1.03426 D21 1.06918 -0.00136 0.00000 -0.00943 -0.00938 1.05981 D22 -3.11025 -0.00103 0.00000 -0.00629 -0.00624 -3.11649 D23 -3.09544 0.00014 0.00000 0.00022 0.00032 -3.09512 D24 -1.00147 0.00015 0.00000 0.00032 0.00042 -1.00106 D25 1.10228 0.00048 0.00000 0.00346 0.00355 1.10583 D26 1.02056 0.00154 0.00000 0.01145 0.01123 1.03179 D27 -1.07917 0.00105 0.00000 0.00686 0.00677 -1.07239 D28 3.08929 0.00235 0.00000 0.01911 0.01888 3.10817 D29 -3.11669 -0.00083 0.00000 -0.00352 -0.00341 -3.12010 D30 1.06677 -0.00131 0.00000 -0.00811 -0.00787 1.05891 D31 -1.04796 -0.00001 0.00000 0.00414 0.00424 -1.04372 D32 -1.10405 -0.00084 0.00000 -0.00918 -0.00919 -1.11324 D33 3.07941 -0.00133 0.00000 -0.01377 -0.01364 3.06577 D34 0.96468 -0.00003 0.00000 -0.00152 -0.00153 0.96315 D35 -3.04994 0.00066 0.00000 0.00623 0.00621 -3.04372 D36 -0.94734 -0.00011 0.00000 -0.00105 -0.00108 -0.94841 D37 1.11754 0.00065 0.00000 0.00615 0.00615 1.12369 D38 -0.88330 -0.00029 0.00000 -0.00270 -0.00267 -0.88597 D39 1.21930 -0.00106 0.00000 -0.00999 -0.00995 1.20934 D40 -2.99901 -0.00030 0.00000 -0.00279 -0.00273 -3.00174 D41 1.17980 0.00013 0.00000 0.00125 0.00122 1.18102 D42 -3.00079 -0.00064 0.00000 -0.00603 -0.00607 -3.00686 D43 -0.93591 0.00012 0.00000 0.00117 0.00115 -0.93476 D44 -2.97683 0.00110 0.00000 0.01039 0.01040 -2.96643 D45 -0.89288 0.00110 0.00000 0.01040 0.01040 -0.88247 D46 1.22204 0.00127 0.00000 0.01201 0.01201 1.23405 D47 1.22713 -0.00066 0.00000 -0.00626 -0.00625 1.22088 D48 -2.97210 -0.00066 0.00000 -0.00625 -0.00625 -2.97835 D49 -0.85718 -0.00049 0.00000 -0.00464 -0.00464 -0.86183 D50 -0.85674 -0.00074 0.00000 -0.00702 -0.00702 -0.86375 D51 1.22722 -0.00074 0.00000 -0.00701 -0.00701 1.22020 D52 -2.94105 -0.00057 0.00000 -0.00540 -0.00541 -2.94646 D53 1.27346 -0.00133 0.00000 -0.01250 -0.01247 1.26099 D54 -1.79572 -0.00219 0.00000 -0.02060 -0.02066 -1.81638 D55 -2.97952 0.00110 0.00000 0.01033 0.01035 -2.96917 D56 0.23449 0.00024 0.00000 0.00223 0.00216 0.23665 D57 -0.91062 0.00128 0.00000 0.01209 0.01218 -0.89845 D58 2.30338 0.00042 0.00000 0.00399 0.00399 2.30737 D59 -3.07470 -0.00091 0.00000 -0.00854 -0.00846 -3.08316 D60 0.04236 -0.00018 0.00000 -0.00167 -0.00161 0.04074 D61 -0.00258 0.00008 0.00000 0.00076 0.00073 -0.00185 D62 3.11447 0.00081 0.00000 0.00763 0.00758 3.12205 D63 3.07624 0.00082 0.00000 0.00770 0.00769 3.08394 D64 -0.05783 0.00043 0.00000 0.00401 0.00401 -0.05382 D65 0.00502 -0.00010 0.00000 -0.00092 -0.00090 0.00413 D66 -3.12905 -0.00049 0.00000 -0.00460 -0.00458 -3.13363 D67 0.00930 -0.00028 0.00000 -0.00266 -0.00264 0.00666 D68 -3.14051 0.00006 0.00000 0.00061 0.00063 -3.13988 D69 -3.10815 -0.00098 0.00000 -0.00925 -0.00926 -3.11740 D70 0.02523 -0.00064 0.00000 -0.00599 -0.00598 0.01925 D71 -0.01825 0.00050 0.00000 0.00468 0.00467 -0.01358 D72 3.13507 0.00019 0.00000 0.00182 0.00181 3.13688 D73 3.13161 0.00014 0.00000 0.00132 0.00134 3.13295 D74 0.00174 -0.00016 0.00000 -0.00154 -0.00153 0.00021 D75 0.02067 -0.00052 0.00000 -0.00485 -0.00485 0.01582 D76 -3.13073 -0.00018 0.00000 -0.00168 -0.00168 -3.13241 D77 -3.13265 -0.00021 0.00000 -0.00198 -0.00198 -3.13463 D78 -0.00087 0.00013 0.00000 0.00119 0.00119 0.00032 D79 -0.01420 0.00031 0.00000 0.00291 0.00292 -0.01129 D80 3.11999 0.00069 0.00000 0.00649 0.00651 3.12651 D81 3.13715 -0.00002 0.00000 -0.00018 -0.00019 3.13696 D82 -0.01184 0.00036 0.00000 0.00340 0.00341 -0.00843 Item Value Threshold Converged? Maximum Force 0.005306 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.326163 0.001800 NO RMS Displacement 0.071315 0.001200 NO Predicted change in Energy=-2.129449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307693 0.707576 0.347369 2 6 0 0.445326 -0.196955 0.994274 3 6 0 1.552144 0.076590 1.984601 4 1 0 2.463100 0.336902 1.419227 5 6 0 1.900830 -1.236136 2.728710 6 1 0 2.175597 -2.024723 2.014175 7 1 0 2.742066 -1.104694 3.416462 8 1 0 1.043884 -1.606235 3.312726 9 14 0 1.158582 1.453064 3.264439 10 6 0 -0.388614 0.928334 4.224135 11 1 0 -0.731539 1.712189 4.907172 12 1 0 -1.203217 0.706897 3.517972 13 1 0 -0.222984 0.018218 4.817944 14 6 0 0.841726 3.149973 2.482780 15 1 0 0.802902 3.914337 3.270638 16 1 0 1.630148 3.443316 1.779169 17 1 0 -0.116713 3.176497 1.940294 18 6 0 2.634456 1.607221 4.449098 19 6 0 3.836633 2.178212 4.017660 20 6 0 4.965426 2.242080 4.850519 21 6 0 4.913280 1.725187 6.135767 22 6 0 3.741417 1.162973 6.595634 23 6 0 2.616492 1.097067 5.763578 24 1 0 1.708011 0.634095 6.149591 25 1 0 3.693255 0.763866 7.606355 26 1 0 5.787040 1.770198 6.779016 27 1 0 5.884889 2.693454 4.486864 28 1 0 3.911484 2.567347 3.015158 29 6 0 -1.376988 0.367312 -0.651843 30 1 0 -2.340990 0.809211 -0.373490 31 1 0 -1.131054 0.757001 -1.650916 32 1 0 -1.513600 -0.715892 -0.738641 33 1 0 -0.130780 1.782630 0.508925 34 1 0 0.249357 -1.256486 0.796048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343018 0.000000 3 C 2.556886 1.510173 0.000000 4 H 2.993922 2.130023 1.103290 0.000000 5 C 3.785020 2.491317 1.548719 2.122579 0.000000 6 H 4.050978 2.715653 2.192050 2.452324 1.099057 7 H 4.690915 3.459191 2.204897 2.478905 1.094513 8 H 3.996726 2.778410 2.203212 3.061910 1.101093 9 Si 3.348882 2.895677 1.920301 2.520395 2.840728 10 C 3.883890 3.520473 3.083427 4.043460 3.487518 11 H 4.688358 4.510057 4.053617 4.925737 4.513057 12 H 3.294646 3.147014 3.215669 4.240696 3.746121 13 H 4.524205 3.887594 3.343997 4.343717 3.232474 14 C 3.441868 3.684388 3.193518 3.416631 4.518865 15 H 4.479089 4.713005 4.116255 4.356836 5.294007 16 H 3.645484 3.907868 3.373890 3.236229 4.782486 17 H 2.944395 3.548383 3.520862 3.871724 4.915630 18 C 5.127356 4.470252 3.096445 3.289862 3.403325 19 C 5.727936 5.126719 3.710665 3.468266 4.131162 20 C 7.102031 6.422680 4.955131 4.654579 5.098216 21 C 7.861275 7.077584 5.589927 5.493311 5.427000 22 C 7.459457 6.639945 5.218695 5.395524 4.908828 23 C 6.167486 5.397659 4.056461 4.413022 3.894411 24 H 6.142820 5.372365 4.205026 4.799460 3.903507 25 H 8.288765 7.429121 6.054818 6.322668 5.568143 26 H 8.924182 8.115839 6.617331 6.467631 6.367547 27 H 7.708904 7.081066 5.646412 5.164530 5.865620 28 H 5.327035 4.872329 3.582234 3.101563 4.311758 29 C 1.502530 2.519707 3.951604 4.363087 4.974261 30 H 2.159691 3.262929 4.610187 5.149387 5.639160 31 H 2.161830 3.223668 4.569409 4.745545 5.687358 32 H 2.158677 2.666398 4.176465 4.645310 4.894028 33 H 1.101427 2.118069 2.814325 3.105960 4.262374 34 H 2.090253 1.095584 2.210657 2.797837 2.542235 6 7 8 9 10 6 H 0.000000 7 H 1.770240 0.000000 8 H 1.772608 1.773732 0.000000 9 Si 3.833077 3.012085 3.061829 0.000000 10 C 4.492176 3.819253 3.050697 1.894775 0.000000 11 H 5.548457 4.714125 4.087337 2.517593 1.094790 12 H 4.597775 4.342513 3.231434 2.489807 1.100581 13 H 4.217572 3.466497 2.551369 2.526041 1.099251 14 C 5.364353 4.752394 4.832307 1.894964 3.079243 15 H 6.223779 5.382592 5.525990 2.486848 3.353369 16 H 5.500200 4.959989 5.309752 2.527747 4.047023 17 H 5.684438 5.355398 5.109313 2.519913 3.216224 18 C 4.396637 2.903859 3.761324 1.898785 3.106516 19 C 4.943446 3.512405 4.755883 2.874916 4.411070 20 C 5.833833 4.266233 5.705508 4.198840 5.548335 21 C 6.208402 4.485199 5.834394 4.734589 5.692046 22 C 5.796807 4.030900 5.071754 4.225169 4.768251 23 C 4.898774 3.220632 3.973363 2.915122 3.380683 24 H 4.938584 3.400389 3.675316 3.049046 2.861781 25 H 6.430551 4.685240 5.574208 5.074623 5.303594 26 H 7.081501 5.370627 6.775913 5.820262 6.736085 27 H 6.491089 5.044702 6.580369 5.036950 6.522385 28 H 5.010227 3.874592 5.072520 2.980308 4.758027 29 C 5.044833 5.973652 5.047109 4.790118 5.006675 30 H 5.842233 6.623008 5.556972 5.088819 4.996411 31 H 5.666111 6.644192 5.912104 5.466960 5.924256 32 H 4.785520 5.960431 4.873090 5.279164 5.347730 33 H 4.699051 5.004364 4.552531 3.060053 3.820875 34 H 2.405081 3.619835 2.662191 3.776414 4.114878 11 12 13 14 15 11 H 0.000000 12 H 1.778473 0.000000 13 H 1.770912 1.767784 0.000000 14 C 3.228013 3.349931 4.049011 0.000000 15 H 3.143599 3.791221 4.315825 1.098398 0.000000 16 H 4.284714 4.305738 4.939590 1.096689 1.769371 17 H 3.365201 3.125457 4.273978 1.101635 1.777614 18 C 3.398642 4.050347 3.290279 3.075771 3.172719 19 C 4.677243 5.273949 4.667603 3.502805 3.574311 20 C 5.721835 6.494968 5.645017 4.841008 4.755952 21 C 5.776988 6.730624 5.570602 5.652599 5.467774 22 C 4.812471 5.842039 4.493009 5.410356 5.221157 23 C 3.510145 4.448051 3.181315 4.257682 4.176228 24 H 2.942328 3.925043 2.425145 4.530518 4.457307 25 H 5.269127 6.379150 4.864993 6.330540 6.089175 26 H 6.782259 7.786443 6.560154 6.694591 6.461245 27 H 6.701989 7.424715 6.676272 5.445939 5.366224 28 H 5.086125 5.465735 5.180918 3.169589 3.397490 29 C 5.755688 4.187227 5.601085 4.742547 5.720066 30 H 5.593844 4.055672 5.662385 4.875154 5.727611 31 H 6.639316 5.169635 6.573929 5.167748 6.158786 32 H 6.195353 4.498824 5.751542 5.556080 6.548245 33 H 4.439646 3.370710 4.657177 2.590657 3.611509 34 H 5.164932 3.657009 4.245423 4.755297 5.759116 16 17 18 19 20 16 H 0.000000 17 H 1.774451 0.000000 18 C 3.392404 4.040502 0.000000 19 C 3.388202 4.576130 1.399071 0.000000 20 C 4.690442 5.930487 2.449001 1.404246 0.000000 21 C 5.719342 6.708884 2.837571 2.418838 1.386275 22 C 5.731995 6.372726 2.455675 2.772314 2.389162 23 C 4.727926 5.139255 1.410120 2.388692 2.768072 24 H 5.195996 5.245151 2.167244 3.385329 3.857972 25 H 6.737356 7.241608 3.435196 3.860008 3.376116 26 H 6.713982 7.761779 3.923502 3.405239 2.148679 27 H 5.098699 6.537398 3.427338 2.163557 1.086920 28 H 2.738519 4.213403 2.146817 1.077979 2.141294 29 C 4.941101 4.024797 6.606713 7.229486 8.603311 30 H 5.228995 3.988113 6.974900 7.701908 9.095444 31 H 5.158101 4.447431 7.218872 7.670105 9.035551 32 H 5.789777 4.927340 7.036750 7.721608 9.053512 33 H 2.733544 1.997970 4.816873 5.311127 6.710577 34 H 4.996123 4.592891 5.218648 5.919838 7.135825 21 22 23 24 25 21 C 0.000000 22 C 1.378704 0.000000 23 C 2.410040 1.400756 0.000000 24 H 3.385915 2.147884 1.090269 0.000000 25 H 2.138978 1.087732 2.160154 2.465805 0.000000 26 H 1.085934 2.141710 3.396556 4.280815 2.465994 27 H 2.144864 3.373982 3.854980 4.944889 4.272913 28 H 3.383936 3.849805 3.375283 4.291552 4.937535 29 C 9.353231 8.908259 7.591973 7.473145 9.698580 30 H 9.789477 9.256864 7.894498 7.679561 10.004604 31 H 9.904735 9.587042 8.314714 8.302006 10.438921 32 H 9.722198 9.216123 7.913490 7.723275 9.946857 33 H 7.556930 7.240575 5.968994 6.042963 8.126170 34 H 7.691238 7.189121 5.984888 5.861943 7.894462 26 27 28 29 30 26 H 0.000000 27 H 2.473042 0.000000 28 H 4.280162 2.464984 0.000000 29 C 10.416768 9.195221 6.801101 0.000000 30 H 10.869531 9.738506 7.325804 1.096383 0.000000 31 H 10.952185 9.520801 7.104702 1.100222 1.760253 32 H 10.770104 9.678180 7.369002 1.095229 1.773090 33 H 8.621763 7.269241 4.820465 2.214394 2.571231 34 H 8.696128 7.809184 5.740846 2.716268 3.513521 31 32 33 34 31 H 0.000000 32 H 1.774261 0.000000 33 H 2.591790 3.116283 0.000000 34 H 3.456487 2.399069 3.076227 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2778447 0.3062041 0.3002764 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 972.2138892401 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.89D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000211 -0.026871 -0.000980 Rot= 0.999999 0.000514 0.000104 -0.001035 Ang= 0.13 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.935257877 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004204274 0.001894985 -0.000070451 2 6 -0.007208974 0.006278881 -0.003843265 3 6 0.005137395 -0.006821426 0.000695695 4 1 -0.001006373 0.004714889 0.001269980 5 6 -0.001106387 -0.001335177 0.002072744 6 1 -0.000502881 0.000363181 0.000615626 7 1 -0.000034371 -0.000047745 0.000089641 8 1 0.002246826 0.000380225 -0.001497842 9 14 -0.002118918 -0.000424612 0.003334983 10 6 -0.001047686 -0.003451727 -0.001140781 11 1 -0.000276973 0.000708665 0.000268978 12 1 0.001862184 0.001366455 0.002103394 13 1 -0.000249908 0.001768926 -0.000939610 14 6 -0.001860460 0.002163179 -0.001000556 15 1 -0.000213750 -0.000530867 -0.000994487 16 1 -0.000110661 0.000099465 0.000012209 17 1 0.004044932 0.001072041 0.003648864 18 6 -0.002001065 -0.005294286 0.004281263 19 6 0.010065851 0.000608290 0.006556157 20 6 -0.002952498 0.003057505 -0.011778824 21 6 0.010045134 0.004401568 0.001605553 22 6 -0.015318588 -0.007159560 0.003658694 23 6 -0.001963386 -0.000463207 0.001659093 24 1 0.001530682 0.001116056 -0.000270242 25 1 -0.001006805 -0.000430198 -0.000328335 26 1 0.000966376 0.000218294 0.000434928 27 1 -0.000075166 0.000114891 -0.001100089 28 1 0.001328297 0.003943186 -0.006643768 29 6 0.001217101 -0.000259587 -0.001054717 30 1 -0.001309887 0.000481134 0.000270292 31 1 -0.000271719 -0.000143307 0.000633740 32 1 -0.000068913 -0.000268919 -0.000124947 33 1 -0.001429217 -0.009603353 -0.002283119 34 1 -0.000514465 0.001482155 -0.000140802 ------------------------------------------------------------------- Cartesian Forces: Max 0.015318588 RMS 0.003547976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016148535 RMS 0.002634382 Search for a local minimum. Step number 12 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 6 ITU= 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04804389 RMS(Int)= 0.00036455 Iteration 2 RMS(Cart)= 0.00087739 RMS(Int)= 0.00001242 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001242 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53794 -0.00538 0.00000 -0.01667 -0.01667 2.52127 R2 2.83937 0.00054 0.00000 0.00167 0.00167 2.84104 R3 2.08139 -0.00994 0.00000 -0.03078 -0.03078 2.05061 R4 2.85381 0.00831 0.00000 0.02573 0.02573 2.87954 R5 2.07035 -0.00131 0.00000 -0.00407 -0.00407 2.06629 R6 2.08492 -0.00037 0.00000 -0.00115 -0.00115 2.08376 R7 2.92665 0.00130 0.00000 0.00404 0.00404 2.93069 R8 3.62884 0.00418 0.00000 0.01293 0.01293 3.64177 R9 2.07692 -0.00079 0.00000 -0.00244 -0.00244 2.07447 R10 2.06833 0.00002 0.00000 0.00008 0.00008 2.06841 R11 2.08076 -0.00267 0.00000 -0.00825 -0.00825 2.07251 R12 3.58061 -0.00020 0.00000 -0.00062 -0.00062 3.57998 R13 3.58096 0.00152 0.00000 0.00470 0.00470 3.58566 R14 3.58818 -0.00071 0.00000 -0.00220 -0.00220 3.58598 R15 2.06885 0.00077 0.00000 0.00237 0.00237 2.07123 R16 2.07980 -0.00300 0.00000 -0.00930 -0.00930 2.07049 R17 2.07728 -0.00201 0.00000 -0.00624 -0.00624 2.07105 R18 2.07567 -0.00108 0.00000 -0.00334 -0.00334 2.07233 R19 2.07244 -0.00006 0.00000 -0.00017 -0.00017 2.07227 R20 2.08179 -0.00529 0.00000 -0.01638 -0.01638 2.06541 R21 2.64386 0.00895 0.00000 0.02772 0.02773 2.67160 R22 2.66474 -0.00136 0.00000 -0.00421 -0.00421 2.66053 R23 2.65364 -0.00693 0.00000 -0.02144 -0.02143 2.63221 R24 2.03709 0.00770 0.00000 0.02383 0.02383 2.06092 R25 2.61968 0.00860 0.00000 0.02663 0.02662 2.64630 R26 2.05398 0.00035 0.00000 0.00110 0.00110 2.05508 R27 2.60537 0.01615 0.00000 0.05000 0.04998 2.65536 R28 2.05212 0.00104 0.00000 0.00323 0.00323 2.05535 R29 2.64705 -0.00422 0.00000 -0.01308 -0.01309 2.63396 R30 2.05552 -0.00011 0.00000 -0.00033 -0.00033 2.05519 R31 2.06031 -0.00185 0.00000 -0.00572 -0.00572 2.05459 R32 2.07186 0.00141 0.00000 0.00438 0.00438 2.07624 R33 2.07912 -0.00069 0.00000 -0.00214 -0.00214 2.07698 R34 2.06968 0.00029 0.00000 0.00089 0.00089 2.07058 A1 2.17345 -0.00043 0.00000 -0.00134 -0.00134 2.17211 A2 2.09055 0.00067 0.00000 0.00206 0.00206 2.09261 A3 2.01849 -0.00024 0.00000 -0.00074 -0.00074 2.01775 A4 2.22033 0.01015 0.00000 0.03142 0.03142 2.25174 A5 2.05319 -0.00594 0.00000 -0.01839 -0.01839 2.03480 A6 2.00967 -0.00421 0.00000 -0.01302 -0.01302 1.99665 A7 1.88792 -0.00119 0.00000 -0.00378 -0.00377 1.88415 A8 1.90345 -0.00224 0.00000 -0.00791 -0.00785 1.89560 A9 2.00059 0.00696 0.00000 0.02232 0.02231 2.02291 A10 1.83413 0.00280 0.00000 0.00593 0.00587 1.84001 A11 1.91945 -0.00309 0.00000 -0.00705 -0.00706 1.91238 A12 1.91081 -0.00353 0.00000 -0.01076 -0.01074 1.90007 A13 1.93061 0.00009 0.00000 0.00026 0.00026 1.93087 A14 1.95321 0.00003 0.00000 0.00008 0.00008 1.95329 A15 1.94391 0.00058 0.00000 0.00180 0.00180 1.94571 A16 1.87815 0.00000 0.00000 0.00001 0.00001 1.87816 A17 1.87363 -0.00051 0.00000 -0.00157 -0.00157 1.87206 A18 1.88100 -0.00024 0.00000 -0.00074 -0.00074 1.88027 A19 1.88222 0.00029 0.00000 0.00091 0.00090 1.88312 A20 1.98366 0.00259 0.00000 0.00801 0.00801 1.99167 A21 1.89095 -0.00164 0.00000 -0.00507 -0.00506 1.88589 A22 1.89693 -0.00046 0.00000 -0.00142 -0.00144 1.89549 A23 1.91896 0.00118 0.00000 0.00367 0.00366 1.92262 A24 1.89085 -0.00193 0.00000 -0.00597 -0.00596 1.88490 A25 1.95357 -0.00039 0.00000 -0.00121 -0.00121 1.95235 A26 1.91253 0.00030 0.00000 0.00093 0.00093 1.91346 A27 1.96044 0.00015 0.00000 0.00046 0.00046 1.96090 A28 1.88864 -0.00033 0.00000 -0.00101 -0.00101 1.88764 A29 1.87860 0.00009 0.00000 0.00028 0.00028 1.87888 A30 1.86664 0.00018 0.00000 0.00055 0.00055 1.86719 A31 1.91049 0.00008 0.00000 0.00026 0.00026 1.91075 A32 1.96488 0.00012 0.00000 0.00036 0.00036 1.96524 A33 1.94998 0.00105 0.00000 0.00326 0.00325 1.95323 A34 1.87493 -0.00018 0.00000 -0.00055 -0.00055 1.87438 A35 1.88148 -0.00105 0.00000 -0.00326 -0.00326 1.87822 A36 1.87873 -0.00013 0.00000 -0.00039 -0.00039 1.87833 A37 2.10438 -0.00148 0.00000 -0.00459 -0.00460 2.09978 A38 2.14399 -0.00289 0.00000 -0.00896 -0.00897 2.13501 A39 2.03315 0.00442 0.00000 0.01367 0.01370 2.04685 A40 2.12514 -0.00005 0.00000 -0.00015 -0.00012 2.12501 A41 2.08722 0.00119 0.00000 0.00368 0.00367 2.09088 A42 2.07070 -0.00113 0.00000 -0.00351 -0.00352 2.06718 A43 2.09749 -0.00188 0.00000 -0.00581 -0.00581 2.09169 A44 2.09491 -0.00011 0.00000 -0.00035 -0.00035 2.09457 A45 2.09077 0.00199 0.00000 0.00616 0.00616 2.09692 A46 2.08663 -0.00010 0.00000 -0.00030 -0.00032 2.08631 A47 2.09839 -0.00024 0.00000 -0.00074 -0.00073 2.09766 A48 2.09813 0.00034 0.00000 0.00105 0.00106 2.09918 A49 2.09862 -0.00128 0.00000 -0.00395 -0.00398 2.09464 A50 2.09116 0.00179 0.00000 0.00554 0.00556 2.09671 A51 2.09339 -0.00051 0.00000 -0.00158 -0.00157 2.09182 A52 2.12523 -0.00111 0.00000 -0.00345 -0.00345 2.12178 A53 2.08780 0.00084 0.00000 0.00259 0.00259 2.09039 A54 2.07014 0.00028 0.00000 0.00086 0.00086 2.07101 A55 1.94510 0.00015 0.00000 0.00046 0.00046 1.94555 A56 1.94399 0.00003 0.00000 0.00010 0.00010 1.94409 A57 1.94491 0.00010 0.00000 0.00032 0.00032 1.94523 A58 1.85910 -0.00013 0.00000 -0.00042 -0.00042 1.85868 A59 1.88502 -0.00012 0.00000 -0.00037 -0.00037 1.88465 A60 1.88201 -0.00005 0.00000 -0.00015 -0.00015 1.88186 D1 3.11708 -0.00041 0.00000 0.00073 0.00073 3.11782 D2 -0.02606 0.00082 0.00000 0.00054 0.00054 -0.02552 D3 0.01731 -0.00019 0.00000 0.00140 0.00140 0.01870 D4 -3.12584 0.00103 0.00000 0.00120 0.00120 -3.12464 D5 2.17388 0.00004 0.00000 0.00013 0.00013 2.17401 D6 -2.03573 -0.00001 0.00000 -0.00002 -0.00002 -2.03575 D7 0.06678 0.00002 0.00000 0.00007 0.00007 0.06685 D8 -1.00797 -0.00014 0.00000 -0.00044 -0.00044 -1.00842 D9 1.06560 -0.00019 0.00000 -0.00060 -0.00060 1.06501 D10 -3.11507 -0.00016 0.00000 -0.00051 -0.00051 -3.11558 D11 -1.39626 0.00250 0.00000 0.00000 -0.00001 -1.39627 D12 2.90107 0.00099 0.00000 -0.00095 -0.00096 2.90010 D13 0.75208 0.00239 0.00000 0.00338 0.00341 0.75549 D14 1.74685 0.00131 0.00000 0.00020 0.00019 1.74704 D15 -0.23901 -0.00021 0.00000 -0.00075 -0.00077 -0.23977 D16 -2.38799 0.00119 0.00000 0.00358 0.00360 -2.38439 D17 0.98641 -0.00203 0.00000 -0.00707 -0.00709 0.97932 D18 3.08047 -0.00195 0.00000 -0.00682 -0.00684 3.07363 D19 -1.09583 -0.00183 0.00000 -0.00645 -0.00647 -1.10230 D20 -1.03426 -0.00104 0.00000 -0.00206 -0.00206 -1.03632 D21 1.05981 -0.00096 0.00000 -0.00181 -0.00182 1.05799 D22 -3.11649 -0.00084 0.00000 -0.00144 -0.00144 -3.11793 D23 -3.09512 0.00279 0.00000 0.00828 0.00831 -3.08681 D24 -1.00106 0.00287 0.00000 0.00853 0.00855 -0.99250 D25 1.10583 0.00299 0.00000 0.00890 0.00893 1.11476 D26 1.03179 -0.00072 0.00000 -0.00323 -0.00323 1.02855 D27 -1.07239 -0.00199 0.00000 -0.00713 -0.00716 -1.07955 D28 3.10817 -0.00005 0.00000 -0.00115 -0.00117 3.10701 D29 -3.12010 0.00032 0.00000 0.00239 0.00237 -3.11773 D30 1.05891 -0.00094 0.00000 -0.00152 -0.00155 1.05735 D31 -1.04372 0.00099 0.00000 0.00446 0.00444 -1.03927 D32 -1.11324 -0.00004 0.00000 -0.00052 -0.00047 -1.11371 D33 3.06577 -0.00130 0.00000 -0.00442 -0.00440 3.06137 D34 0.96315 0.00063 0.00000 0.00155 0.00159 0.96474 D35 -3.04372 -0.00136 0.00000 -0.00420 -0.00420 -3.04792 D36 -0.94841 -0.00182 0.00000 -0.00562 -0.00562 -0.95403 D37 1.12369 -0.00130 0.00000 -0.00402 -0.00401 1.11967 D38 -0.88597 0.00170 0.00000 0.00527 0.00526 -0.88070 D39 1.20934 0.00124 0.00000 0.00384 0.00384 1.21318 D40 -3.00174 0.00176 0.00000 0.00545 0.00544 -2.99630 D41 1.18102 -0.00022 0.00000 -0.00069 -0.00069 1.18033 D42 -3.00686 -0.00068 0.00000 -0.00211 -0.00211 -3.00897 D43 -0.93476 -0.00016 0.00000 -0.00051 -0.00051 -0.93527 D44 -2.96643 0.00127 0.00000 0.00394 0.00394 -2.96249 D45 -0.88247 0.00118 0.00000 0.00366 0.00366 -0.87881 D46 1.23405 0.00187 0.00000 0.00578 0.00579 1.23984 D47 1.22088 -0.00045 0.00000 -0.00138 -0.00138 1.21950 D48 -2.97835 -0.00054 0.00000 -0.00166 -0.00166 -2.98001 D49 -0.86183 0.00015 0.00000 0.00046 0.00047 -0.86136 D50 -0.86375 -0.00050 0.00000 -0.00154 -0.00155 -0.86530 D51 1.22020 -0.00059 0.00000 -0.00182 -0.00183 1.21838 D52 -2.94646 0.00010 0.00000 0.00031 0.00030 -2.94616 D53 1.26099 0.00070 0.00000 0.00218 0.00219 1.26317 D54 -1.81638 -0.00022 0.00000 -0.00069 -0.00067 -1.81705 D55 -2.96917 0.00077 0.00000 0.00239 0.00238 -2.96679 D56 0.23665 -0.00016 0.00000 -0.00049 -0.00048 0.23617 D57 -0.89845 -0.00025 0.00000 -0.00077 -0.00080 -0.89924 D58 2.30737 -0.00118 0.00000 -0.00365 -0.00366 2.30372 D59 -3.08316 -0.00059 0.00000 -0.00184 -0.00185 -3.08501 D60 0.04074 -0.00006 0.00000 -0.00018 -0.00019 0.04055 D61 -0.00185 0.00003 0.00000 0.00009 0.00010 -0.00175 D62 3.12205 0.00057 0.00000 0.00175 0.00176 3.12381 D63 3.08394 0.00064 0.00000 0.00199 0.00199 3.08592 D64 -0.05382 0.00037 0.00000 0.00114 0.00114 -0.05268 D65 0.00413 -0.00006 0.00000 -0.00019 -0.00019 0.00393 D66 -3.13363 -0.00033 0.00000 -0.00103 -0.00104 -3.13467 D67 0.00666 -0.00018 0.00000 -0.00054 -0.00055 0.00611 D68 -3.13988 0.00006 0.00000 0.00020 0.00019 -3.13968 D69 -3.11740 -0.00073 0.00000 -0.00226 -0.00226 -3.11966 D70 0.01925 -0.00049 0.00000 -0.00152 -0.00152 0.01773 D71 -0.01358 0.00037 0.00000 0.00115 0.00115 -0.01243 D72 3.13688 0.00013 0.00000 0.00041 0.00041 3.13728 D73 3.13295 0.00014 0.00000 0.00043 0.00042 3.13337 D74 0.00021 -0.00010 0.00000 -0.00032 -0.00032 -0.00010 D75 0.01582 -0.00040 0.00000 -0.00124 -0.00124 0.01459 D76 -3.13241 -0.00014 0.00000 -0.00045 -0.00045 -3.13286 D77 -3.13463 -0.00016 0.00000 -0.00050 -0.00051 -3.13513 D78 0.00032 0.00009 0.00000 0.00028 0.00028 0.00061 D79 -0.01129 0.00027 0.00000 0.00084 0.00083 -0.01045 D80 3.12651 0.00054 0.00000 0.00168 0.00167 3.12818 D81 3.13696 0.00001 0.00000 0.00002 0.00002 3.13698 D82 -0.00843 0.00028 0.00000 0.00086 0.00086 -0.00757 Item Value Threshold Converged? Maximum Force 0.016149 0.000450 NO RMS Force 0.002624 0.000300 NO Maximum Displacement 0.194878 0.001800 NO RMS Displacement 0.047840 0.001200 NO Predicted change in Energy=-7.653055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329018 0.685446 0.304286 2 6 0 0.438290 -0.175070 0.975726 3 6 0 1.541171 0.110612 1.987642 4 1 0 2.454091 0.376708 1.429363 5 6 0 1.882375 -1.206031 2.732750 6 1 0 2.160825 -1.992944 2.019786 7 1 0 2.718501 -1.077486 3.427311 8 1 0 1.024696 -1.576164 3.307376 9 14 0 1.156948 1.480601 3.287405 10 6 0 -0.391118 0.956437 4.245357 11 1 0 -0.724186 1.735584 4.940562 12 1 0 -1.207462 0.753724 3.543247 13 1 0 -0.232239 0.039851 4.824786 14 6 0 0.852709 3.196945 2.537792 15 1 0 0.824653 3.945872 3.338366 16 1 0 1.640775 3.496195 1.836417 17 1 0 -0.100431 3.246292 2.005188 18 6 0 2.641135 1.608910 4.462857 19 6 0 3.853822 2.185452 4.020511 20 6 0 4.982231 2.234908 4.835635 21 6 0 4.932694 1.697216 6.127705 22 6 0 3.737129 1.125350 6.594664 23 6 0 2.616188 1.080247 5.767486 24 1 0 1.706382 0.621435 6.146747 25 1 0 3.685469 0.712264 7.599392 26 1 0 5.811704 1.729233 6.767461 27 1 0 5.900144 2.686769 4.466964 28 1 0 3.924020 2.592328 3.011099 29 6 0 -1.375324 0.287968 -0.699457 30 1 0 -2.358372 0.706087 -0.442678 31 1 0 -1.129926 0.661559 -1.703553 32 1 0 -1.476963 -0.801191 -0.762446 33 1 0 -0.190370 1.753170 0.439444 34 1 0 0.263331 -1.237648 0.786222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334197 0.000000 3 C 2.581032 1.523790 0.000000 4 H 3.017750 2.138621 1.102680 0.000000 5 C 3.790169 2.497077 1.550856 2.128553 0.000000 6 H 4.039311 2.713273 2.193160 2.459645 1.097763 7 H 4.706229 3.467562 2.206883 2.485234 1.094553 8 H 3.995745 2.782719 2.203102 3.063300 1.096725 9 Si 3.426276 2.932845 1.927144 2.520611 2.837583 10 C 3.950865 3.557908 3.089731 4.044888 3.483248 11 H 4.770115 4.552128 4.061049 4.927119 4.507959 12 H 3.356664 3.187996 3.223117 4.244716 3.747617 13 H 4.567393 3.912935 3.346547 4.342664 3.224970 14 C 3.562675 3.739288 3.209688 3.427357 4.525971 15 H 4.600758 4.765869 4.128811 4.363289 5.294114 16 H 3.758699 3.957897 3.390422 3.249365 4.792985 17 H 3.082734 3.613271 3.539443 3.884800 4.927884 18 C 5.193102 4.493906 3.095401 3.279541 3.390115 19 C 5.792797 5.148654 3.712933 3.456132 4.128812 20 C 7.151456 6.430730 4.946170 4.631100 5.086383 21 C 7.913375 7.088583 5.582102 5.473722 5.409160 22 C 7.503061 6.644238 5.203516 5.374661 4.877482 23 C 6.219057 5.411102 4.047602 4.397789 3.869777 24 H 6.187189 5.383487 4.193613 4.782538 3.876336 25 H 8.326788 7.429972 6.037528 6.300646 5.533101 26 H 8.976112 8.126755 6.610904 6.449664 6.350929 27 H 7.754717 7.085952 5.637754 5.141855 5.856949 28 H 5.389932 4.894032 3.589478 3.093793 4.321264 29 C 1.503411 2.511939 3.969622 4.382257 4.962325 30 H 2.162559 3.257242 4.633302 5.174247 5.632359 31 H 2.161814 3.215243 4.589469 4.768803 5.678259 32 H 2.160043 2.661102 4.183718 4.652382 4.864714 33 H 1.085138 2.097838 2.844846 3.141300 4.279298 34 H 2.069162 1.093432 2.212259 2.796285 2.532049 6 7 8 9 10 6 H 0.000000 7 H 1.769235 0.000000 8 H 1.767026 1.769757 0.000000 9 Si 3.831467 3.000306 3.059690 0.000000 10 C 4.490481 3.804704 3.049328 1.894446 0.000000 11 H 5.545822 4.696317 4.085775 2.517262 1.096045 12 H 4.605483 4.333585 3.235203 2.486813 1.095658 13 H 4.210348 3.450833 2.548318 2.523715 1.095951 14 C 5.377215 4.747967 4.837810 1.897450 3.079409 15 H 6.228446 5.369236 5.525745 2.488087 3.352231 16 H 5.516767 4.960947 5.317151 2.530232 4.047462 17 H 5.706407 5.353865 5.120320 2.518481 3.216565 18 C 4.378658 2.880116 3.754025 1.897620 3.109274 19 C 4.932356 3.505369 4.760490 2.882254 4.424992 20 C 5.810686 4.252036 5.702800 4.195091 5.554800 21 C 6.178635 4.460241 5.825952 4.729744 5.695170 22 C 5.756561 3.990265 5.045961 4.209691 4.752914 23 C 4.867968 3.184761 3.954934 2.905248 3.372847 24 H 4.906455 3.362447 3.654608 3.035767 2.850792 25 H 6.385506 4.641604 5.544187 5.057370 5.284669 26 H 7.051520 5.348100 6.768550 5.817161 6.740417 27 H 6.470772 5.037196 6.579303 5.034293 6.528640 28 H 5.011614 3.885106 5.086274 2.994824 4.777022 29 C 5.010109 5.971104 5.028896 4.871329 5.085931 30 H 5.811337 6.628167 5.542267 5.183712 5.090229 31 H 5.633709 6.645332 5.895694 5.550702 6.001859 32 H 4.732292 5.935682 4.839663 5.342786 5.417232 33 H 4.696698 5.039990 4.559154 3.162348 3.893591 34 H 2.385924 3.609552 2.655276 3.800441 4.148243 11 12 13 14 15 11 H 0.000000 12 H 1.774850 0.000000 13 H 1.769442 1.761538 0.000000 14 C 3.224201 3.350309 4.046565 0.000000 15 H 3.138679 3.789627 4.310854 1.096630 0.000000 16 H 4.281181 4.306607 4.938101 1.096598 1.767517 17 H 3.359721 3.131140 4.271857 1.092967 1.767076 18 C 3.401417 4.048299 3.293815 3.070211 3.166303 19 C 4.691166 5.281498 4.684694 3.496892 3.569351 20 C 5.729183 6.494341 5.657658 4.822712 4.738635 21 C 5.780232 6.728381 5.578619 5.637636 5.450951 22 C 4.797059 5.822218 4.479582 5.391623 5.200128 23 C 3.503052 4.435556 3.175633 4.245138 4.161974 24 H 2.933236 3.909757 2.417452 4.515148 4.440307 25 H 5.249916 6.355690 4.847578 6.310147 6.066039 26 H 6.786418 7.785619 6.569417 6.681011 6.445375 27 H 6.709009 7.423474 6.688821 5.427576 5.349736 28 H 5.105160 5.476837 5.203757 3.165838 3.397831 29 C 5.859128 4.271492 5.646721 4.889382 5.875728 30 H 5.719239 4.149031 5.719308 5.039704 5.909666 31 H 6.742582 5.248182 6.619031 5.324287 6.326772 32 H 6.286986 4.585781 5.785659 5.683663 6.681969 33 H 4.532695 3.415693 4.708337 2.752374 3.773853 34 H 5.203253 3.705399 4.264691 4.804267 5.804947 16 17 18 19 20 16 H 0.000000 17 H 1.767126 0.000000 18 C 3.385373 4.029558 0.000000 19 C 3.374298 4.563225 1.413747 0.000000 20 C 4.663848 5.904895 2.451850 1.392903 0.000000 21 C 5.699843 6.687835 2.833860 2.417148 1.400362 22 C 5.714588 6.347326 2.445329 2.786342 2.423961 23 C 4.716094 5.121197 1.407894 2.409386 2.792804 24 H 5.181457 5.225606 2.164338 3.402724 3.879884 25 H 6.718848 7.214531 3.425268 3.873889 3.411509 26 H 6.695819 7.741709 3.921503 3.403994 2.162333 27 H 5.071210 6.510016 3.432628 2.153618 1.087502 28 H 2.722142 4.199492 2.172672 1.090590 2.139273 29 C 5.081361 4.206202 6.672804 7.295376 8.651377 30 H 5.382579 4.188435 7.062183 7.791016 9.169642 31 H 5.314446 4.636320 7.289924 7.741118 9.088172 32 H 5.911168 5.092814 7.076094 7.759767 9.070700 33 H 2.888384 2.165423 4.922000 5.419077 6.805466 34 H 5.040787 4.660892 5.222499 5.921982 7.122107 21 22 23 24 25 21 C 0.000000 22 C 1.405154 0.000000 23 C 2.424172 1.393831 0.000000 24 H 3.400993 2.139741 1.087241 0.000000 25 H 2.166002 1.087560 2.152824 2.456667 0.000000 26 H 1.087645 2.167578 3.410638 4.297228 2.499442 27 H 2.161767 3.412298 3.880289 4.967385 4.314576 28 H 3.395862 3.876711 3.405067 4.316784 4.964270 29 C 9.401447 8.946652 7.640761 7.515226 9.729468 30 H 9.864680 9.319608 7.965701 7.742733 10.059967 31 H 9.957738 9.631393 8.368100 8.347063 10.475466 32 H 9.736525 9.220921 7.933077 7.739154 9.942916 33 H 7.655405 7.328447 6.059508 6.119788 8.207951 34 H 7.677749 7.168614 5.976752 5.854384 7.869718 26 27 28 29 30 26 H 0.000000 27 H 2.493388 0.000000 28 H 4.291682 2.456324 0.000000 29 C 10.463531 9.240053 6.867412 0.000000 30 H 10.944545 9.809729 7.413160 1.098701 0.000000 31 H 11.003828 9.570718 7.176224 1.099090 1.760929 32 H 10.780872 9.691971 7.411223 1.095703 1.775111 33 H 8.721770 7.361174 4.924003 2.201824 2.564129 34 H 8.681132 7.792469 5.746255 2.686994 3.487353 31 32 33 34 31 H 0.000000 32 H 1.773627 0.000000 33 H 2.582018 3.102357 0.000000 34 H 3.427409 2.370125 3.044847 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2660365 0.3035444 0.2981843 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3765491731 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 5.09D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.005156 0.012978 0.002559 Rot= 1.000000 -0.000356 -0.000223 0.000661 Ang= -0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936566709 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796185 0.000616092 -0.003824404 2 6 0.001302965 -0.001108474 0.004506773 3 6 -0.000207748 -0.006034208 -0.001964113 4 1 -0.000824948 0.004211333 0.001145194 5 6 0.000901435 0.000400782 0.000346539 6 1 -0.000146827 -0.000107573 0.000020250 7 1 0.000002915 0.000044094 -0.000068737 8 1 -0.000061668 -0.000208468 -0.000152995 9 14 -0.002230557 -0.000080544 0.000323432 10 6 0.000605474 -0.000705532 0.000345263 11 1 0.000016497 0.000163110 -0.000161375 12 1 -0.000424023 0.000712330 -0.000036578 13 1 0.000036530 0.000037799 0.000212802 14 6 0.002387817 0.000035571 -0.000053299 15 1 -0.000072500 0.000016908 0.000010872 16 1 0.000063327 -0.000008350 0.000084478 17 1 -0.001224609 0.000164066 -0.000325645 18 6 0.004273043 -0.000656097 -0.002483425 19 6 -0.004640438 -0.001461743 -0.001113050 20 6 0.000696615 -0.002053027 0.004714107 21 6 -0.006292604 -0.000578923 0.000323237 22 6 0.008536223 0.002913938 -0.001675624 23 6 -0.001084012 0.001298823 -0.002029273 24 1 -0.000304988 0.000287092 0.000078036 25 1 0.000531738 0.000050878 -0.000204824 26 1 -0.000568597 -0.000070906 -0.000108982 27 1 0.000031459 -0.000334997 0.000169909 28 1 -0.000606981 0.000276214 0.001279544 29 6 -0.000147694 -0.000169712 -0.000139040 30 1 0.000051708 -0.000098410 0.000021210 31 1 -0.000085832 0.000131179 0.000066105 32 1 -0.000007962 0.000042033 -0.000033690 33 1 0.000200611 0.002842691 0.000441639 34 1 0.000089817 -0.000567968 0.000285667 ------------------------------------------------------------------- Cartesian Forces: Max 0.008536223 RMS 0.001809895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008460282 RMS 0.001046729 Search for a local minimum. Step number 13 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 6 ITU= 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01223383 RMS(Int)= 0.00003700 Iteration 2 RMS(Cart)= 0.00007515 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52127 0.00435 0.00000 0.02569 0.02569 2.54696 R2 2.84104 0.00022 0.00000 0.00129 0.00129 2.84233 R3 2.05061 0.00287 0.00000 0.01698 0.01698 2.06760 R4 2.87954 -0.00163 0.00000 -0.00963 -0.00963 2.86991 R5 2.06629 0.00049 0.00000 0.00290 0.00290 2.06919 R6 2.08376 -0.00025 0.00000 -0.00147 -0.00147 2.08229 R7 2.93069 0.00013 0.00000 0.00074 0.00074 2.93143 R8 3.64177 -0.00038 0.00000 -0.00227 -0.00227 3.63951 R9 2.07447 0.00002 0.00000 0.00014 0.00014 2.07461 R10 2.06841 -0.00004 0.00000 -0.00021 -0.00021 2.06820 R11 2.07251 0.00004 0.00000 0.00026 0.00026 2.07277 R12 3.57998 -0.00007 0.00000 -0.00043 -0.00043 3.57956 R13 3.58566 0.00012 0.00000 0.00071 0.00071 3.58637 R14 3.58598 -0.00023 0.00000 -0.00134 -0.00134 3.58464 R15 2.07123 0.00001 0.00000 0.00008 0.00008 2.07130 R16 2.07049 0.00021 0.00000 0.00122 0.00122 2.07171 R17 2.07105 0.00008 0.00000 0.00049 0.00049 2.07153 R18 2.07233 0.00002 0.00000 0.00010 0.00010 2.07243 R19 2.07227 -0.00001 0.00000 -0.00003 -0.00003 2.07224 R20 2.06541 0.00123 0.00000 0.00729 0.00729 2.07270 R21 2.67160 -0.00466 0.00000 -0.02755 -0.02755 2.64405 R22 2.66053 -0.00120 0.00000 -0.00710 -0.00710 2.65343 R23 2.63221 0.00203 0.00000 0.01202 0.01203 2.64423 R24 2.06092 -0.00112 0.00000 -0.00660 -0.00660 2.05432 R25 2.64630 -0.00366 0.00000 -0.02165 -0.02165 2.62465 R26 2.05508 -0.00017 0.00000 -0.00099 -0.00099 2.05409 R27 2.65536 -0.00846 0.00000 -0.05000 -0.05001 2.60535 R28 2.05535 -0.00053 0.00000 -0.00311 -0.00311 2.05224 R29 2.63396 0.00222 0.00000 0.01314 0.01314 2.64710 R30 2.05519 -0.00024 0.00000 -0.00140 -0.00140 2.05379 R31 2.05459 0.00016 0.00000 0.00093 0.00093 2.05552 R32 2.07624 -0.00008 0.00000 -0.00046 -0.00046 2.07578 R33 2.07698 -0.00004 0.00000 -0.00024 -0.00024 2.07674 R34 2.07058 -0.00003 0.00000 -0.00020 -0.00020 2.07038 A1 2.17211 -0.00008 0.00000 -0.00046 -0.00046 2.17164 A2 2.09261 0.00011 0.00000 0.00068 0.00068 2.09329 A3 2.01775 -0.00003 0.00000 -0.00018 -0.00018 2.01757 A4 2.25174 -0.00066 0.00000 -0.00389 -0.00390 2.24785 A5 2.03480 0.00073 0.00000 0.00430 0.00430 2.03909 A6 1.99665 -0.00007 0.00000 -0.00041 -0.00041 1.99623 A7 1.88415 0.00035 0.00000 0.00194 0.00192 1.88607 A8 1.89560 0.00066 0.00000 0.00217 0.00216 1.89777 A9 2.02291 -0.00036 0.00000 -0.00078 -0.00080 2.02211 A10 1.84001 0.00088 0.00000 0.00036 0.00037 1.84038 A11 1.91238 -0.00202 0.00000 -0.00758 -0.00758 1.90480 A12 1.90007 0.00063 0.00000 0.00403 0.00403 1.90410 A13 1.93087 0.00006 0.00000 0.00036 0.00036 1.93123 A14 1.95329 -0.00007 0.00000 -0.00041 -0.00041 1.95288 A15 1.94571 0.00010 0.00000 0.00059 0.00059 1.94631 A16 1.87816 0.00003 0.00000 0.00020 0.00020 1.87836 A17 1.87206 -0.00020 0.00000 -0.00116 -0.00116 1.87090 A18 1.88027 0.00006 0.00000 0.00038 0.00038 1.88064 A19 1.88312 0.00105 0.00000 0.00619 0.00620 1.88932 A20 1.99167 -0.00062 0.00000 -0.00364 -0.00366 1.98801 A21 1.88589 -0.00035 0.00000 -0.00210 -0.00211 1.88378 A22 1.89549 0.00023 0.00000 0.00137 0.00138 1.89687 A23 1.92262 0.00006 0.00000 0.00033 0.00033 1.92295 A24 1.88490 -0.00036 0.00000 -0.00211 -0.00212 1.88278 A25 1.95235 -0.00041 0.00000 -0.00241 -0.00241 1.94994 A26 1.91346 0.00013 0.00000 0.00079 0.00078 1.91425 A27 1.96090 0.00022 0.00000 0.00133 0.00132 1.96222 A28 1.88764 -0.00022 0.00000 -0.00128 -0.00128 1.88635 A29 1.87888 0.00006 0.00000 0.00037 0.00037 1.87926 A30 1.86719 0.00021 0.00000 0.00126 0.00126 1.86845 A31 1.91075 -0.00002 0.00000 -0.00010 -0.00010 1.91065 A32 1.96524 -0.00004 0.00000 -0.00021 -0.00021 1.96503 A33 1.95323 0.00004 0.00000 0.00022 0.00022 1.95346 A34 1.87438 0.00001 0.00000 0.00006 0.00006 1.87444 A35 1.87822 -0.00013 0.00000 -0.00076 -0.00076 1.87746 A36 1.87833 0.00013 0.00000 0.00075 0.00075 1.87908 A37 2.09978 0.00043 0.00000 0.00252 0.00251 2.10229 A38 2.13501 0.00067 0.00000 0.00396 0.00395 2.13896 A39 2.04685 -0.00106 0.00000 -0.00625 -0.00625 2.04060 A40 2.12501 -0.00053 0.00000 -0.00314 -0.00313 2.12188 A41 2.09088 -0.00004 0.00000 -0.00023 -0.00024 2.09064 A42 2.06718 0.00058 0.00000 0.00341 0.00341 2.07059 A43 2.09169 0.00087 0.00000 0.00515 0.00515 2.09684 A44 2.09457 -0.00020 0.00000 -0.00120 -0.00120 2.09336 A45 2.09692 -0.00067 0.00000 -0.00394 -0.00394 2.09298 A46 2.08631 0.00019 0.00000 0.00111 0.00110 2.08741 A47 2.09766 0.00015 0.00000 0.00090 0.00091 2.09857 A48 2.09918 -0.00034 0.00000 -0.00200 -0.00200 2.09718 A49 2.09464 0.00038 0.00000 0.00224 0.00222 2.09687 A50 2.09671 -0.00069 0.00000 -0.00410 -0.00410 2.09261 A51 2.09182 0.00032 0.00000 0.00188 0.00188 2.09370 A52 2.12178 0.00016 0.00000 0.00092 0.00092 2.12270 A53 2.09039 -0.00021 0.00000 -0.00124 -0.00124 2.08915 A54 2.07101 0.00005 0.00000 0.00032 0.00032 2.07133 A55 1.94555 -0.00003 0.00000 -0.00016 -0.00016 1.94539 A56 1.94409 0.00000 0.00000 0.00000 0.00000 1.94409 A57 1.94523 0.00006 0.00000 0.00036 0.00036 1.94559 A58 1.85868 -0.00003 0.00000 -0.00017 -0.00017 1.85852 A59 1.88465 -0.00004 0.00000 -0.00026 -0.00026 1.88438 A60 1.88186 0.00004 0.00000 0.00021 0.00021 1.88207 D1 3.11782 -0.00034 0.00000 0.00155 0.00155 3.11937 D2 -0.02552 0.00033 0.00000 -0.00159 -0.00159 -0.02711 D3 0.01870 -0.00049 0.00000 0.00062 0.00062 0.01932 D4 -3.12464 0.00017 0.00000 -0.00252 -0.00252 -3.12716 D5 2.17401 -0.00015 0.00000 -0.00091 -0.00091 2.17310 D6 -2.03575 -0.00021 0.00000 -0.00123 -0.00123 -2.03698 D7 0.06685 -0.00012 0.00000 -0.00071 -0.00071 0.06614 D8 -1.00842 0.00000 0.00000 0.00001 0.00001 -1.00841 D9 1.06501 -0.00005 0.00000 -0.00031 -0.00031 1.06469 D10 -3.11558 0.00004 0.00000 0.00021 0.00021 -3.11537 D11 -1.39627 0.00232 0.00000 0.00000 0.00001 -1.39626 D12 2.90010 0.00078 0.00000 -0.00251 -0.00251 2.89759 D13 0.75549 -0.00031 0.00000 -0.00900 -0.00901 0.74648 D14 1.74704 0.00167 0.00000 0.00308 0.00308 1.75012 D15 -0.23977 0.00013 0.00000 0.00057 0.00056 -0.23921 D16 -2.38439 -0.00097 0.00000 -0.00593 -0.00593 -2.39032 D17 0.97932 0.00019 0.00000 -0.00024 -0.00025 0.97907 D18 3.07363 0.00023 0.00000 -0.00003 -0.00003 3.07360 D19 -1.10230 0.00033 0.00000 0.00059 0.00059 -1.10171 D20 -1.03632 -0.00097 0.00000 -0.00367 -0.00367 -1.03999 D21 1.05799 -0.00093 0.00000 -0.00345 -0.00345 1.05454 D22 -3.11793 -0.00082 0.00000 -0.00284 -0.00284 -3.12077 D23 -3.08681 0.00062 0.00000 0.00299 0.00299 -3.08382 D24 -0.99250 0.00065 0.00000 0.00321 0.00321 -0.98929 D25 1.11476 0.00076 0.00000 0.00383 0.00383 1.11859 D26 1.02855 0.00090 0.00000 0.00355 0.00354 1.03209 D27 -1.07955 0.00025 0.00000 -0.00027 -0.00027 -1.07982 D28 3.10701 0.00135 0.00000 0.00620 0.00619 3.11320 D29 -3.11773 -0.00051 0.00000 -0.00053 -0.00052 -3.11825 D30 1.05735 -0.00116 0.00000 -0.00434 -0.00433 1.05302 D31 -1.03927 -0.00006 0.00000 0.00213 0.00213 -1.03714 D32 -1.11371 -0.00021 0.00000 -0.00198 -0.00198 -1.11570 D33 3.06137 -0.00086 0.00000 -0.00579 -0.00579 3.05558 D34 0.96474 0.00024 0.00000 0.00068 0.00067 0.96541 D35 -3.04792 0.00009 0.00000 0.00056 0.00055 -3.04737 D36 -0.95403 -0.00035 0.00000 -0.00208 -0.00208 -0.95612 D37 1.11967 0.00015 0.00000 0.00087 0.00086 1.12053 D38 -0.88070 0.00014 0.00000 0.00082 0.00083 -0.87987 D39 1.21318 -0.00031 0.00000 -0.00181 -0.00181 1.21138 D40 -2.99630 0.00019 0.00000 0.00113 0.00114 -2.99516 D41 1.18033 -0.00012 0.00000 -0.00072 -0.00073 1.17960 D42 -3.00897 -0.00057 0.00000 -0.00336 -0.00336 -3.01233 D43 -0.93527 -0.00007 0.00000 -0.00041 -0.00042 -0.93568 D44 -2.96249 0.00073 0.00000 0.00429 0.00428 -2.95820 D45 -0.87881 0.00070 0.00000 0.00417 0.00416 -0.87465 D46 1.23984 0.00087 0.00000 0.00516 0.00515 1.24499 D47 1.21950 -0.00037 0.00000 -0.00221 -0.00221 1.21728 D48 -2.98001 -0.00040 0.00000 -0.00234 -0.00233 -2.98235 D49 -0.86136 -0.00023 0.00000 -0.00134 -0.00134 -0.86270 D50 -0.86530 -0.00037 0.00000 -0.00217 -0.00217 -0.86747 D51 1.21838 -0.00039 0.00000 -0.00230 -0.00229 1.21608 D52 -2.94616 -0.00022 0.00000 -0.00131 -0.00130 -2.94746 D53 1.26317 -0.00048 0.00000 -0.00281 -0.00281 1.26037 D54 -1.81705 -0.00119 0.00000 -0.00706 -0.00706 -1.82412 D55 -2.96679 0.00061 0.00000 0.00359 0.00360 -2.96319 D56 0.23617 -0.00011 0.00000 -0.00065 -0.00066 0.23551 D57 -0.89924 0.00071 0.00000 0.00418 0.00419 -0.89505 D58 2.30372 -0.00001 0.00000 -0.00006 -0.00007 2.30365 D59 -3.08501 -0.00067 0.00000 -0.00398 -0.00397 -3.08898 D60 0.04055 -0.00017 0.00000 -0.00103 -0.00102 0.03953 D61 -0.00175 0.00007 0.00000 0.00039 0.00038 -0.00137 D62 3.12381 0.00057 0.00000 0.00334 0.00334 3.12715 D63 3.08592 0.00066 0.00000 0.00389 0.00389 3.08981 D64 -0.05268 0.00040 0.00000 0.00236 0.00235 -0.05032 D65 0.00393 -0.00009 0.00000 -0.00051 -0.00051 0.00343 D66 -3.13467 -0.00035 0.00000 -0.00205 -0.00204 -3.13671 D67 0.00611 -0.00020 0.00000 -0.00116 -0.00116 0.00495 D68 -3.13968 0.00003 0.00000 0.00015 0.00016 -3.13952 D69 -3.11966 -0.00069 0.00000 -0.00405 -0.00405 -3.12371 D70 0.01773 -0.00046 0.00000 -0.00273 -0.00273 0.01500 D71 -0.01243 0.00033 0.00000 0.00193 0.00194 -0.01049 D72 3.13728 0.00013 0.00000 0.00077 0.00077 3.13805 D73 3.13337 0.00010 0.00000 0.00061 0.00061 3.13398 D74 -0.00010 -0.00009 0.00000 -0.00055 -0.00055 -0.00066 D75 0.01459 -0.00035 0.00000 -0.00207 -0.00207 0.01252 D76 -3.13286 -0.00013 0.00000 -0.00074 -0.00074 -3.13360 D77 -3.13513 -0.00015 0.00000 -0.00090 -0.00089 -3.13602 D78 0.00061 0.00007 0.00000 0.00044 0.00044 0.00104 D79 -0.01045 0.00022 0.00000 0.00132 0.00132 -0.00913 D80 3.12818 0.00048 0.00000 0.00283 0.00284 3.13102 D81 3.13698 0.00000 0.00000 0.00001 0.00001 3.13699 D82 -0.00757 0.00026 0.00000 0.00153 0.00153 -0.00605 Item Value Threshold Converged? Maximum Force 0.008460 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.044821 0.001800 NO RMS Displacement 0.012238 0.001200 NO Predicted change in Energy=-1.019753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331116 0.693217 0.306864 2 6 0 0.445126 -0.180765 0.977794 3 6 0 1.541685 0.102602 1.989569 4 1 0 2.454312 0.377103 1.436445 5 6 0 1.888442 -1.215294 2.730702 6 1 0 2.171385 -1.998742 2.015581 7 1 0 2.723063 -1.084719 3.426519 8 1 0 1.031941 -1.592434 3.302786 9 14 0 1.153921 1.471970 3.287158 10 6 0 -0.393200 0.955482 4.250341 11 1 0 -0.721441 1.740138 4.941698 12 1 0 -1.213020 0.753346 3.551116 13 1 0 -0.236283 0.041374 4.834684 14 6 0 0.854546 3.186270 2.529996 15 1 0 0.828096 3.938604 3.327498 16 1 0 1.643910 3.480310 1.827904 17 1 0 -0.101918 3.236559 1.995508 18 6 0 2.640076 1.604283 4.458531 19 6 0 3.840318 2.173998 4.019759 20 6 0 4.970237 2.227279 4.843407 21 6 0 4.921866 1.702596 6.128484 22 6 0 3.750876 1.140805 6.591049 23 6 0 2.621894 1.086562 5.763610 24 1 0 1.713505 0.629160 6.149332 25 1 0 3.705438 0.735522 7.598449 26 1 0 5.798846 1.740138 6.767932 27 1 0 5.888681 2.677802 4.475961 28 1 0 3.910395 2.576828 3.012487 29 6 0 -1.377123 0.302039 -0.700685 30 1 0 -2.360803 0.715600 -0.440020 31 1 0 -1.132914 0.685277 -1.701293 32 1 0 -1.476685 -0.786599 -0.773401 33 1 0 -0.193923 1.768893 0.452497 34 1 0 0.273740 -1.244578 0.783151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347793 0.000000 3 C 2.586060 1.518692 0.000000 4 H 3.022332 2.135041 1.101900 0.000000 5 C 3.800506 2.495214 1.551247 2.128623 0.000000 6 H 4.053254 2.713302 2.193820 2.461723 1.097836 7 H 4.713949 3.464445 2.206855 2.483856 1.094443 8 H 4.007203 2.782579 2.203979 3.063566 1.096863 9 Si 3.419641 2.926958 1.925945 2.512944 2.840871 10 C 3.952676 3.564184 3.095525 4.044855 3.496778 11 H 4.767608 4.556675 4.064275 4.922405 4.520462 12 H 3.362520 3.200625 3.232692 4.250025 3.763999 13 H 4.575483 3.922915 3.355532 4.347417 3.243518 14 C 3.544491 3.730131 3.205187 3.412700 4.525813 15 H 4.582634 4.757833 4.124824 4.347982 5.295580 16 H 3.739275 3.945027 3.383119 3.231082 4.787853 17 H 3.061476 3.607368 3.538806 3.875997 4.931636 18 C 5.185978 4.485502 3.091485 3.267030 3.391218 19 C 5.777470 5.130866 3.700819 3.438510 4.118105 20 C 7.144083 6.420146 4.941013 4.621734 5.080581 21 C 7.905943 7.079396 5.578192 5.464521 5.409313 22 C 7.506928 6.647041 5.208839 5.369754 4.891027 23 C 6.216998 5.408185 4.047025 4.388140 3.877503 24 H 6.190236 5.386053 4.196476 4.777408 3.888399 25 H 8.334432 7.436550 6.044993 6.297941 5.549965 26 H 8.967602 8.116519 6.605883 6.439606 6.350202 27 H 7.746342 7.073956 5.631178 5.130961 5.848421 28 H 5.372039 4.873642 3.574765 3.072927 4.306726 29 C 1.504096 2.524081 3.974504 4.387807 4.973995 30 H 2.162860 3.269084 4.637681 5.178902 5.642509 31 H 2.162322 3.227654 4.595155 4.775831 5.690636 32 H 2.160823 2.669659 4.187510 4.657291 4.877150 33 H 1.094125 2.117897 2.855075 3.149346 4.293231 34 H 2.085126 1.094969 2.208625 2.794912 2.530034 6 7 8 9 10 6 H 0.000000 7 H 1.769331 0.000000 8 H 1.766441 1.770022 0.000000 9 Si 3.833794 3.003046 3.066870 0.000000 10 C 4.505406 3.814734 3.069326 1.894219 0.000000 11 H 5.559661 4.705337 4.106874 2.515233 1.096085 12 H 4.624505 4.345890 3.256409 2.487670 1.096302 13 H 4.231581 3.465363 2.573797 2.524700 1.096208 14 C 5.374293 4.747257 4.844035 1.897826 3.081051 15 H 6.227168 5.369774 5.534848 2.488388 3.352943 16 H 5.507582 4.955767 5.318131 2.530404 4.048800 17 H 5.707598 5.357401 5.129696 2.521759 3.220626 18 C 4.378294 2.881434 3.760431 1.896912 3.108866 19 C 4.920754 3.495629 4.752582 2.871633 4.411420 20 C 5.804260 4.245785 5.698588 4.190068 5.543975 21 C 6.179079 4.461443 5.828663 4.724799 5.686434 22 C 5.769441 4.002949 5.067136 4.215392 4.763047 23 C 4.875426 3.191660 3.969965 2.904530 3.376086 24 H 4.919697 3.371988 3.674620 3.035704 2.854971 25 H 6.402962 4.656537 5.569531 5.063577 5.296889 26 H 7.051421 5.348392 6.770278 5.810596 6.730185 27 H 6.460791 5.027825 6.572608 5.028442 6.517616 28 H 4.995380 3.871447 5.074694 2.982332 4.762560 29 C 5.026291 5.980672 5.041864 4.865986 5.089966 30 H 5.825663 6.636035 5.553947 5.178536 5.092002 31 H 5.651327 6.655516 5.908923 5.543749 6.003510 32 H 4.749329 5.946939 4.853645 5.339416 5.426488 33 H 4.715186 5.049427 4.574430 3.152801 3.889084 34 H 2.385100 3.607234 2.654135 3.797948 4.160106 11 12 13 14 15 11 H 0.000000 12 H 1.774578 0.000000 13 H 1.769924 1.763084 0.000000 14 C 3.223560 3.352108 4.048687 0.000000 15 H 3.136871 3.789727 4.311951 1.096684 0.000000 16 H 4.280046 4.309041 4.939852 1.096580 1.767588 17 H 3.362011 3.133817 4.276468 1.096827 1.769743 18 C 3.398779 4.048931 3.295090 3.067580 3.164105 19 C 4.674168 5.270114 4.672351 3.486965 3.559008 20 C 5.713332 6.486537 5.646779 4.817722 4.731167 21 C 5.766869 6.721661 5.571363 5.629698 5.440975 22 C 4.804287 5.833658 4.493440 5.391178 5.198181 23 C 3.504367 4.439901 3.181902 4.241291 4.157703 24 H 2.936259 3.915443 2.423937 4.514002 4.438369 25 H 5.259736 6.369650 4.863887 6.310544 6.064639 26 H 6.771209 7.777398 6.560948 6.670645 6.432588 27 H 6.692520 7.415727 6.677920 5.421054 5.340234 28 H 5.086827 5.464850 5.190749 3.153162 3.384410 29 C 5.859568 4.278834 5.657718 4.872005 5.857803 30 H 5.718398 4.153071 5.726313 5.026298 5.895000 31 H 6.738796 5.253461 6.628541 5.301770 6.302256 32 H 6.294216 4.598087 5.802995 5.668400 6.667603 33 H 4.520181 3.416333 4.710592 2.724747 3.744036 34 H 5.214637 3.723411 4.281205 4.798043 5.800551 16 17 18 19 20 16 H 0.000000 17 H 1.770712 0.000000 18 C 3.381128 4.031047 0.000000 19 C 3.366733 4.557176 1.399171 0.000000 20 C 4.661309 5.903891 2.442521 1.399269 0.000000 21 C 5.692122 6.683782 2.829306 2.416338 1.388905 22 C 5.709653 6.352574 2.448738 2.772547 2.391970 23 C 4.709168 5.122522 1.404135 2.389161 2.768163 24 H 5.177706 5.229584 2.160603 3.383037 3.855610 25 H 6.714384 7.221086 3.427655 3.859330 3.378656 26 H 6.685475 7.735265 3.915306 3.402429 2.151208 27 H 5.066982 6.507851 3.421430 2.158177 1.086980 28 H 2.712282 4.191438 2.156525 1.087097 2.144229 29 C 5.061799 4.184138 6.667176 7.280694 8.644795 30 H 5.368875 4.170083 7.056511 7.776275 9.162092 31 H 5.289441 4.608506 7.281721 7.725268 9.080712 32 H 5.891639 5.073721 7.073694 7.746614 9.066135 33 H 2.863272 2.131523 4.909884 5.400423 6.794024 34 H 5.029259 4.657415 5.217660 5.906164 7.113126 21 22 23 24 25 21 C 0.000000 22 C 1.378692 0.000000 23 C 2.408838 1.400784 0.000000 24 H 3.383235 2.146572 1.087735 0.000000 25 H 2.139095 1.086818 2.159613 2.465572 0.000000 26 H 1.086001 2.141185 3.395416 4.278662 2.466044 27 H 2.148625 3.377301 3.855124 4.942590 4.276556 28 H 3.390692 3.859237 3.383756 4.296456 4.946055 29 C 9.395551 8.953730 7.641644 7.522083 9.741455 30 H 9.856808 9.325735 7.965545 7.747711 10.070583 31 H 9.949910 9.634409 8.365667 8.350902 10.483194 32 H 9.735172 9.234576 7.939748 7.752801 9.962887 33 H 7.641500 7.323780 6.049985 6.114835 8.205943 34 H 7.672255 7.177200 5.979383 5.863423 7.883250 26 27 28 29 30 26 H 0.000000 27 H 2.477986 0.000000 28 H 4.285984 2.462837 0.000000 29 C 10.456716 9.232216 6.849829 0.000000 30 H 10.935452 9.801586 7.396749 1.098456 0.000000 31 H 10.994990 9.561977 7.157699 1.098966 1.760523 32 H 10.779121 9.685375 7.393661 1.095597 1.774658 33 H 8.706252 7.349316 4.904257 2.209400 2.569315 34 H 8.674845 7.781354 5.726984 2.705391 3.504178 31 32 33 34 31 H 0.000000 32 H 1.773579 0.000000 33 H 2.587419 3.111084 0.000000 34 H 3.446082 2.386752 3.067417 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2705367 0.3039471 0.2984387 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.3317505361 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.84D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000629 -0.003832 -0.000372 Rot= 1.000000 0.000050 0.000035 -0.000082 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936298702 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007440401 -0.004036815 0.003460089 2 6 -0.008417622 0.007732268 -0.003860113 3 6 0.000913901 -0.005764808 -0.000490970 4 1 -0.000294752 0.004078806 0.000770813 5 6 0.000709846 0.000510093 0.000333997 6 1 -0.000093801 -0.000008124 -0.000027543 7 1 0.000034953 0.000021788 -0.000010371 8 1 -0.000064569 -0.000035501 -0.000114087 9 14 -0.002539557 -0.000022777 0.000466077 10 6 0.000238207 -0.000765394 0.000027221 11 1 0.000037452 0.000106066 -0.000084681 12 1 -0.000058107 0.000664519 0.000215942 13 1 0.000035991 0.000173234 0.000058072 14 6 0.000210634 0.000171343 -0.000836654 15 1 -0.000069095 0.000035551 -0.000017389 16 1 -0.000030868 -0.000015385 0.000013293 17 1 0.001073826 0.000168161 0.000997278 18 6 -0.003827845 -0.004100106 0.000177665 19 6 0.008572326 0.002662823 -0.000134394 20 6 -0.000501694 0.002943818 -0.008662717 21 6 0.010153786 0.004315929 0.000723461 22 6 -0.014260437 -0.006412952 0.003383008 23 6 -0.000096971 -0.000839489 0.004217775 24 1 0.000195042 0.000248922 0.000343974 25 1 -0.000867993 -0.000574191 0.000275268 26 1 0.000990301 0.000263922 0.000300191 27 1 0.000110648 0.000039340 -0.000639891 28 1 0.000566980 0.001317966 -0.000844101 29 6 0.000541868 -0.000223464 0.000435656 30 1 -0.000085447 -0.000007034 0.000100110 31 1 -0.000027247 0.000145325 -0.000020163 32 1 0.000035923 -0.000015967 -0.000027594 33 1 -0.000233672 -0.003639786 -0.000308286 34 1 -0.000392411 0.000861922 -0.000220939 ------------------------------------------------------------------- Cartesian Forces: Max 0.014260437 RMS 0.002980135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015531849 RMS 0.001847397 Search for a local minimum. Step number 14 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 6 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01074943 RMS(Int)= 0.00001401 Iteration 2 RMS(Cart)= 0.00003993 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54696 -0.01129 0.00000 -0.03635 -0.03635 2.51061 R2 2.84233 -0.00062 0.00000 -0.00200 -0.00200 2.84033 R3 2.06760 -0.00365 0.00000 -0.01176 -0.01176 2.05584 R4 2.86991 0.00097 0.00000 0.00312 0.00312 2.87303 R5 2.06919 -0.00073 0.00000 -0.00236 -0.00236 2.06683 R6 2.08229 0.00038 0.00000 0.00123 0.00123 2.08352 R7 2.93143 -0.00019 0.00000 -0.00060 -0.00060 2.93083 R8 3.63951 0.00027 0.00000 0.00087 0.00087 3.64038 R9 2.07461 0.00000 0.00000 -0.00001 -0.00001 2.07460 R10 2.06820 0.00002 0.00000 0.00008 0.00008 2.06827 R11 2.07277 0.00001 0.00000 0.00002 0.00002 2.07280 R12 3.57956 -0.00015 0.00000 -0.00048 -0.00048 3.57907 R13 3.58637 0.00008 0.00000 0.00026 0.00026 3.58663 R14 3.58464 0.00027 0.00000 0.00087 0.00087 3.58551 R15 2.07130 0.00001 0.00000 0.00005 0.00005 2.07135 R16 2.07171 -0.00022 0.00000 -0.00070 -0.00070 2.07101 R17 2.07153 -0.00011 0.00000 -0.00036 -0.00036 2.07117 R18 2.07243 0.00001 0.00000 0.00003 0.00003 2.07246 R19 2.07224 -0.00003 0.00000 -0.00010 -0.00010 2.07214 R20 2.07270 -0.00141 0.00000 -0.00455 -0.00455 2.06815 R21 2.64405 0.00917 0.00000 0.02952 0.02952 2.67357 R22 2.65343 0.00272 0.00000 0.00874 0.00874 2.66217 R23 2.64423 -0.00319 0.00000 -0.01027 -0.01026 2.63397 R24 2.05432 0.00131 0.00000 0.00422 0.00422 2.05853 R25 2.62465 0.00704 0.00000 0.02267 0.02267 2.64732 R26 2.05409 0.00033 0.00000 0.00106 0.00106 2.05515 R27 2.60535 0.01553 0.00000 0.05000 0.05000 2.65535 R28 2.05224 0.00099 0.00000 0.00317 0.00317 2.05542 R29 2.64710 -0.00304 0.00000 -0.00979 -0.00980 2.63730 R30 2.05379 0.00050 0.00000 0.00162 0.00162 2.05541 R31 2.05552 -0.00015 0.00000 -0.00048 -0.00048 2.05504 R32 2.07578 0.00010 0.00000 0.00032 0.00032 2.07610 R33 2.07674 0.00006 0.00000 0.00019 0.00019 2.07693 R34 2.07038 0.00002 0.00000 0.00006 0.00006 2.07044 A1 2.17164 -0.00029 0.00000 -0.00094 -0.00094 2.17070 A2 2.09329 -0.00015 0.00000 -0.00048 -0.00048 2.09281 A3 2.01757 0.00044 0.00000 0.00143 0.00143 2.01899 A4 2.24785 0.00090 0.00000 0.00290 0.00290 2.25075 A5 2.03909 -0.00110 0.00000 -0.00355 -0.00355 2.03555 A6 1.99623 0.00020 0.00000 0.00064 0.00064 1.99687 A7 1.88607 0.00009 0.00000 0.00020 0.00020 1.88627 A8 1.89777 0.00033 0.00000 0.00016 0.00016 1.89792 A9 2.02211 0.00067 0.00000 0.00287 0.00287 2.02498 A10 1.84038 0.00109 0.00000 0.00097 0.00097 1.84135 A11 1.90480 -0.00192 0.00000 -0.00388 -0.00387 1.90093 A12 1.90410 -0.00019 0.00000 -0.00045 -0.00045 1.90365 A13 1.93123 -0.00004 0.00000 -0.00012 -0.00012 1.93111 A14 1.95288 0.00001 0.00000 0.00004 0.00004 1.95292 A15 1.94631 -0.00006 0.00000 -0.00020 -0.00020 1.94610 A16 1.87836 0.00004 0.00000 0.00014 0.00014 1.87850 A17 1.87090 -0.00003 0.00000 -0.00008 -0.00008 1.87082 A18 1.88064 0.00007 0.00000 0.00024 0.00024 1.88088 A19 1.88932 0.00069 0.00000 0.00223 0.00223 1.89155 A20 1.98801 -0.00003 0.00000 -0.00010 -0.00011 1.98790 A21 1.88378 -0.00046 0.00000 -0.00148 -0.00148 1.88230 A22 1.89687 0.00016 0.00000 0.00051 0.00051 1.89738 A23 1.92295 0.00025 0.00000 0.00080 0.00080 1.92375 A24 1.88278 -0.00060 0.00000 -0.00194 -0.00194 1.88084 A25 1.94994 -0.00031 0.00000 -0.00099 -0.00099 1.94896 A26 1.91425 0.00012 0.00000 0.00039 0.00039 1.91463 A27 1.96222 0.00012 0.00000 0.00038 0.00038 1.96260 A28 1.88635 -0.00017 0.00000 -0.00055 -0.00055 1.88580 A29 1.87926 0.00005 0.00000 0.00017 0.00017 1.87943 A30 1.86845 0.00019 0.00000 0.00062 0.00062 1.86908 A31 1.91065 -0.00001 0.00000 -0.00002 -0.00002 1.91063 A32 1.96503 0.00001 0.00000 0.00003 0.00003 1.96506 A33 1.95346 0.00016 0.00000 0.00053 0.00053 1.95398 A34 1.87444 0.00000 0.00000 -0.00001 -0.00001 1.87444 A35 1.87746 -0.00021 0.00000 -0.00069 -0.00069 1.87677 A36 1.87908 0.00003 0.00000 0.00010 0.00010 1.87919 A37 2.10229 -0.00084 0.00000 -0.00270 -0.00270 2.09959 A38 2.13896 -0.00151 0.00000 -0.00487 -0.00488 2.13409 A39 2.04060 0.00238 0.00000 0.00768 0.00768 2.04828 A40 2.12188 0.00055 0.00000 0.00179 0.00179 2.12368 A41 2.09064 0.00047 0.00000 0.00152 0.00152 2.09217 A42 2.07059 -0.00102 0.00000 -0.00330 -0.00330 2.06729 A43 2.09684 -0.00150 0.00000 -0.00484 -0.00484 2.09200 A44 2.09336 0.00022 0.00000 0.00070 0.00070 2.09406 A45 2.09298 0.00129 0.00000 0.00414 0.00414 2.09712 A46 2.08741 -0.00002 0.00000 -0.00007 -0.00008 2.08734 A47 2.09857 -0.00041 0.00000 -0.00133 -0.00132 2.09724 A48 2.09718 0.00044 0.00000 0.00140 0.00140 2.09859 A49 2.09687 -0.00076 0.00000 -0.00244 -0.00245 2.09442 A50 2.09261 0.00134 0.00000 0.00431 0.00431 2.09692 A51 2.09370 -0.00058 0.00000 -0.00187 -0.00186 2.09184 A52 2.12270 -0.00065 0.00000 -0.00210 -0.00210 2.12060 A53 2.08915 0.00068 0.00000 0.00218 0.00218 2.09134 A54 2.07133 -0.00003 0.00000 -0.00008 -0.00008 2.07125 A55 1.94539 -0.00007 0.00000 -0.00024 -0.00024 1.94515 A56 1.94409 -0.00002 0.00000 -0.00006 -0.00006 1.94403 A57 1.94559 0.00001 0.00000 0.00004 0.00004 1.94563 A58 1.85852 0.00002 0.00000 0.00006 0.00006 1.85858 A59 1.88438 0.00001 0.00000 0.00005 0.00005 1.88443 A60 1.88207 0.00005 0.00000 0.00016 0.00016 1.88223 D1 3.11937 -0.00037 0.00000 0.00067 0.00067 3.12004 D2 -0.02711 0.00042 0.00000 -0.00050 -0.00050 -0.02761 D3 0.01932 -0.00044 0.00000 0.00043 0.00043 0.01975 D4 -3.12716 0.00034 0.00000 -0.00074 -0.00074 -3.12790 D5 2.17310 -0.00011 0.00000 -0.00034 -0.00034 2.17276 D6 -2.03698 -0.00014 0.00000 -0.00046 -0.00046 -2.03744 D7 0.06614 -0.00008 0.00000 -0.00026 -0.00026 0.06587 D8 -1.00841 -0.00005 0.00000 -0.00015 -0.00015 -1.00855 D9 1.06469 -0.00008 0.00000 -0.00026 -0.00026 1.06443 D10 -3.11537 -0.00002 0.00000 -0.00007 -0.00007 -3.11544 D11 -1.39626 0.00223 0.00000 0.00000 0.00000 -1.39626 D12 2.89759 0.00075 0.00000 -0.00132 -0.00132 2.89627 D13 0.74648 0.00025 0.00000 -0.00293 -0.00293 0.74356 D14 1.75012 0.00147 0.00000 0.00116 0.00116 1.75128 D15 -0.23921 -0.00002 0.00000 -0.00016 -0.00016 -0.23937 D16 -2.39032 -0.00052 0.00000 -0.00177 -0.00177 -2.39209 D17 0.97907 -0.00009 0.00000 -0.00102 -0.00102 0.97805 D18 3.07360 -0.00005 0.00000 -0.00089 -0.00089 3.07270 D19 -1.10171 0.00001 0.00000 -0.00070 -0.00070 -1.10241 D20 -1.03999 -0.00090 0.00000 -0.00182 -0.00182 -1.04181 D21 1.05454 -0.00086 0.00000 -0.00169 -0.00169 1.05285 D22 -3.12077 -0.00080 0.00000 -0.00150 -0.00150 -3.12227 D23 -3.08382 0.00085 0.00000 0.00240 0.00240 -3.08141 D24 -0.98929 0.00089 0.00000 0.00253 0.00253 -0.98676 D25 1.11859 0.00095 0.00000 0.00272 0.00272 1.12131 D26 1.03209 0.00059 0.00000 0.00098 0.00098 1.03308 D27 -1.07982 -0.00008 0.00000 -0.00119 -0.00119 -1.08101 D28 3.11320 0.00102 0.00000 0.00234 0.00234 3.11554 D29 -3.11825 -0.00033 0.00000 0.00023 0.00023 -3.11802 D30 1.05302 -0.00101 0.00000 -0.00195 -0.00195 1.05108 D31 -1.03714 0.00009 0.00000 0.00159 0.00159 -1.03556 D32 -1.11570 -0.00018 0.00000 -0.00096 -0.00095 -1.11665 D33 3.05558 -0.00085 0.00000 -0.00313 -0.00313 3.05245 D34 0.96541 0.00024 0.00000 0.00040 0.00041 0.96582 D35 -3.04737 -0.00017 0.00000 -0.00056 -0.00056 -3.04793 D36 -0.95612 -0.00051 0.00000 -0.00163 -0.00163 -0.95774 D37 1.12053 -0.00011 0.00000 -0.00034 -0.00034 1.12019 D38 -0.87987 0.00032 0.00000 0.00104 0.00104 -0.87883 D39 1.21138 -0.00001 0.00000 -0.00002 -0.00002 1.21135 D40 -2.99516 0.00039 0.00000 0.00126 0.00126 -2.99390 D41 1.17960 -0.00017 0.00000 -0.00054 -0.00054 1.17906 D42 -3.01233 -0.00050 0.00000 -0.00161 -0.00161 -3.01394 D43 -0.93568 -0.00010 0.00000 -0.00032 -0.00032 -0.93600 D44 -2.95820 0.00068 0.00000 0.00220 0.00220 -2.95600 D45 -0.87465 0.00068 0.00000 0.00220 0.00220 -0.87245 D46 1.24499 0.00085 0.00000 0.00274 0.00274 1.24774 D47 1.21728 -0.00029 0.00000 -0.00094 -0.00094 1.21634 D48 -2.98235 -0.00029 0.00000 -0.00094 -0.00094 -2.98329 D49 -0.86270 -0.00012 0.00000 -0.00040 -0.00040 -0.86310 D50 -0.86747 -0.00033 0.00000 -0.00108 -0.00108 -0.86855 D51 1.21608 -0.00033 0.00000 -0.00108 -0.00108 1.21501 D52 -2.94746 -0.00017 0.00000 -0.00053 -0.00053 -2.94799 D53 1.26037 -0.00015 0.00000 -0.00048 -0.00048 1.25988 D54 -1.82412 -0.00092 0.00000 -0.00297 -0.00297 -1.82709 D55 -2.96319 0.00055 0.00000 0.00178 0.00178 -2.96141 D56 0.23551 -0.00022 0.00000 -0.00071 -0.00071 0.23480 D57 -0.89505 0.00053 0.00000 0.00170 0.00169 -0.89336 D58 2.30365 -0.00025 0.00000 -0.00079 -0.00079 2.30286 D59 -3.08898 -0.00057 0.00000 -0.00183 -0.00183 -3.09082 D60 0.03953 -0.00014 0.00000 -0.00046 -0.00047 0.03907 D61 -0.00137 0.00005 0.00000 0.00015 0.00015 -0.00122 D62 3.12715 0.00047 0.00000 0.00151 0.00152 3.12866 D63 3.08981 0.00060 0.00000 0.00192 0.00192 3.09173 D64 -0.05032 0.00038 0.00000 0.00123 0.00123 -0.04909 D65 0.00343 -0.00006 0.00000 -0.00019 -0.00019 0.00324 D66 -3.13671 -0.00027 0.00000 -0.00087 -0.00087 -3.13758 D67 0.00495 -0.00015 0.00000 -0.00048 -0.00048 0.00447 D68 -3.13952 0.00003 0.00000 0.00010 0.00009 -3.13943 D69 -3.12371 -0.00058 0.00000 -0.00186 -0.00186 -3.12557 D70 0.01500 -0.00040 0.00000 -0.00128 -0.00128 0.01371 D71 -0.01049 0.00028 0.00000 0.00091 0.00091 -0.00958 D72 3.13805 0.00011 0.00000 0.00035 0.00034 3.13840 D73 3.13398 0.00011 0.00000 0.00034 0.00034 3.13432 D74 -0.00066 -0.00007 0.00000 -0.00023 -0.00023 -0.00089 D75 0.01252 -0.00029 0.00000 -0.00094 -0.00094 0.01157 D76 -3.13360 -0.00011 0.00000 -0.00035 -0.00035 -3.13395 D77 -3.13602 -0.00012 0.00000 -0.00038 -0.00038 -3.13641 D78 0.00104 0.00006 0.00000 0.00021 0.00021 0.00125 D79 -0.00913 0.00020 0.00000 0.00064 0.00064 -0.00849 D80 3.13102 0.00041 0.00000 0.00132 0.00132 3.13234 D81 3.13699 0.00001 0.00000 0.00004 0.00004 3.13702 D82 -0.00605 0.00022 0.00000 0.00072 0.00072 -0.00533 Item Value Threshold Converged? Maximum Force 0.015532 0.000450 NO RMS Force 0.001833 0.000300 NO Maximum Displacement 0.037599 0.001800 NO RMS Displacement 0.010752 0.001200 NO Predicted change in Energy=-6.562411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325469 0.685115 0.310917 2 6 0 0.441681 -0.174394 0.972572 3 6 0 1.536327 0.107677 1.989245 4 1 0 2.450369 0.386458 1.439309 5 6 0 1.882826 -1.211567 2.727428 6 1 0 2.167730 -1.992818 2.010692 7 1 0 2.716017 -1.082082 3.425223 8 1 0 1.025393 -1.590941 3.296657 9 14 0 1.149290 1.474226 3.290700 10 6 0 -0.398158 0.960159 4.254149 11 1 0 -0.722868 1.745039 4.946958 12 1 0 -1.219418 0.762562 3.555900 13 1 0 -0.243536 0.044842 4.836852 14 6 0 0.855417 3.191640 2.538113 15 1 0 0.831496 3.941914 3.337656 16 1 0 1.645617 3.485002 1.836760 17 1 0 -0.098970 3.247071 2.005362 18 6 0 2.637857 1.601713 4.460286 19 6 0 3.849904 2.178147 4.012735 20 6 0 4.979402 2.232414 4.827642 21 6 0 4.930766 1.702289 6.123455 22 6 0 3.737196 1.129768 6.594683 23 6 0 2.613658 1.079254 5.768361 24 1 0 1.703841 0.623547 6.152003 25 1 0 3.687377 0.721952 7.601778 26 1 0 5.810161 1.739350 6.762468 27 1 0 5.896442 2.683756 4.456064 28 1 0 3.917893 2.583622 3.003971 29 6 0 -1.366733 0.290292 -0.698546 30 1 0 -2.352999 0.698949 -0.439215 31 1 0 -1.122291 0.676013 -1.698252 32 1 0 -1.460947 -0.798760 -0.772681 33 1 0 -0.193350 1.754877 0.458170 34 1 0 0.271957 -1.236460 0.773997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.572256 1.520341 0.000000 4 H 3.011270 2.137107 1.102552 0.000000 5 C 3.783318 2.496427 1.550930 2.129563 0.000000 6 H 4.034427 2.713596 2.193447 2.463192 1.097831 7 H 4.698141 3.465834 2.206633 2.484156 1.094483 8 H 3.989976 2.783649 2.203562 3.064377 1.096876 9 Si 3.417122 2.931276 1.926406 2.510715 2.840570 10 C 3.953481 3.572295 3.098185 4.045561 3.500023 11 H 4.772237 4.564663 4.066078 4.921258 4.522995 12 H 3.366758 3.211031 3.236883 4.253086 3.769279 13 H 4.571734 3.930680 3.358679 4.349381 3.248022 14 C 3.554935 3.735275 3.205577 3.408855 4.525444 15 H 4.594177 4.763357 4.125091 4.343471 5.294908 16 H 3.748700 3.948096 3.382532 3.225922 4.786160 17 H 3.079946 3.614606 3.539809 3.873326 4.932378 18 C 5.180610 4.487972 3.090559 3.261640 3.389309 19 C 5.776361 5.137415 3.705941 3.433856 4.124510 20 C 7.136988 6.422243 4.942244 4.613498 5.085341 21 C 7.902421 7.085579 5.581819 5.461227 5.414195 22 C 7.495911 6.646006 5.205628 5.365288 4.886328 23 C 6.211080 5.411905 4.048003 4.387176 3.876758 24 H 6.183865 5.390387 4.197945 4.777342 3.889395 25 H 8.322317 7.435345 6.041927 6.294344 5.545646 26 H 8.965483 8.124401 6.611481 6.438520 6.357156 27 H 7.738799 7.075180 5.633115 5.123848 5.854131 28 H 5.372429 4.880296 3.582154 3.070721 4.315257 29 C 1.503040 2.505779 3.960470 4.376064 4.955049 30 H 2.161889 3.250554 4.623188 5.167092 5.623158 31 H 2.161427 3.209751 4.581363 4.763616 5.672771 32 H 2.159948 2.656263 4.175345 4.647153 4.858187 33 H 1.087902 2.095223 2.837118 3.134399 4.273152 34 H 2.064899 1.093720 2.209562 2.796781 2.532076 6 7 8 9 10 6 H 0.000000 7 H 1.769451 0.000000 8 H 1.766393 1.770219 0.000000 9 Si 3.833540 3.001240 3.067676 0.000000 10 C 4.509651 3.815227 3.074313 1.893963 0.000000 11 H 5.563164 4.704702 4.112016 2.514261 1.096111 12 H 4.631690 4.348268 3.262722 2.487484 1.095930 13 H 4.237150 3.467219 2.580343 2.524617 1.096018 14 C 5.373913 4.744839 4.845345 1.897962 3.081516 15 H 6.226347 5.366528 5.536404 2.488510 3.353039 16 H 5.505394 4.952497 5.318005 2.530514 4.049150 17 H 5.709150 5.355532 5.132056 2.520561 3.221261 18 C 4.375178 2.877537 3.761265 1.897371 3.109900 19 C 4.922889 3.501424 4.764101 2.882734 4.425812 20 C 5.804592 4.251538 5.709303 4.196045 5.555689 21 C 6.180858 4.465232 5.838501 4.730335 5.695831 22 C 5.764264 3.997570 5.062915 4.210963 4.754790 23 C 4.874070 3.189380 3.970120 2.905027 3.373138 24 H 4.920469 3.371794 3.676581 3.036155 2.851940 25 H 6.398402 4.652063 5.565043 5.058972 5.287245 26 H 7.055194 5.354569 6.782086 5.817833 6.741070 27 H 6.461694 5.035800 6.583645 5.035523 6.529438 28 H 4.999348 3.880638 5.087160 2.996353 4.777748 29 C 5.004497 5.963030 5.022246 4.862731 5.090780 30 H 5.803847 6.618222 5.532980 5.174876 5.090903 31 H 5.630556 6.638788 5.890734 5.539573 6.003015 32 H 4.726545 5.928718 4.834144 5.337684 5.430685 33 H 4.693638 5.031516 4.553773 3.147169 3.883681 34 H 2.386514 3.609192 2.656528 3.801490 4.169610 11 12 13 14 15 11 H 0.000000 12 H 1.773941 0.000000 13 H 1.769902 1.763038 0.000000 14 C 3.222759 3.352797 4.048980 0.000000 15 H 3.135628 3.789744 4.311664 1.096701 0.000000 16 H 4.279080 4.309936 4.940056 1.096528 1.767555 17 H 3.361300 3.135659 4.276973 1.094418 1.767366 18 C 3.398804 4.049773 3.296676 3.065895 3.162243 19 C 4.687281 5.283048 4.688967 3.488357 3.560533 20 C 5.724304 6.496395 5.662564 4.813451 4.727322 21 C 5.774907 6.730541 5.583536 5.628616 5.438806 22 C 4.794344 5.825553 4.484781 5.386254 5.192253 23 C 3.500054 4.437088 3.178251 4.241237 4.156832 24 H 2.932371 3.912099 2.420083 4.513882 4.437691 25 H 5.248337 6.359828 4.853388 6.305559 6.058626 26 H 6.780603 7.787886 6.574694 6.671118 6.431775 27 H 6.703539 7.425412 6.693893 5.417419 5.337367 28 H 5.100498 5.478398 5.207912 3.156813 3.388532 29 C 5.865370 4.283112 5.653534 4.881775 5.870049 30 H 5.723853 4.153311 5.719665 5.037054 5.909533 31 H 6.742490 5.255762 6.624060 5.309095 6.312192 32 H 6.303170 4.607893 5.801777 5.678925 6.680131 33 H 4.519923 3.410782 4.701020 2.736852 3.758308 34 H 5.224234 3.736211 4.291184 4.802145 5.805255 16 17 18 19 20 16 H 0.000000 17 H 1.768792 0.000000 18 C 3.378492 4.027913 0.000000 19 C 3.361788 4.556945 1.414792 0.000000 20 C 4.650642 5.897852 2.452665 1.393838 0.000000 21 C 5.687356 6.681563 2.834374 2.418645 1.400903 22 C 5.706107 6.345157 2.446820 2.788953 2.425147 23 C 4.709799 5.120346 1.408761 2.412072 2.794901 24 H 5.178092 5.227585 2.165895 3.405706 3.882226 25 H 6.711085 7.213357 3.427017 3.876616 3.412719 26 H 6.682314 7.734411 3.922052 3.405317 2.162597 27 H 5.056903 6.501403 3.433542 2.154182 1.087540 28 H 2.708893 4.191965 2.173359 1.089328 2.139141 29 C 5.070326 4.202485 6.661090 7.278287 8.636204 30 H 5.378762 4.189215 7.051860 7.777138 9.157259 31 H 5.296041 4.623233 7.274835 7.719748 9.068646 32 H 5.900046 5.093255 7.067277 7.743857 9.057026 33 H 2.876742 2.151593 4.904705 5.400184 6.788055 34 H 5.030767 4.664321 5.219333 5.911910 7.115136 21 22 23 24 25 21 C 0.000000 22 C 1.405149 0.000000 23 C 2.425541 1.395599 0.000000 24 H 3.402579 2.141672 1.087482 0.000000 25 H 2.166221 1.087675 2.154520 2.458851 0.000000 26 H 1.087679 2.167239 3.411979 4.298784 2.499150 27 H 2.162406 3.413343 3.882424 4.969766 4.315572 28 H 3.396151 3.878086 3.406758 4.319030 4.965761 29 C 9.391056 8.941253 7.634583 7.514619 9.727576 30 H 9.855382 9.314064 7.959039 7.740012 10.057049 31 H 9.943432 9.622540 8.358841 8.343637 10.470224 32 H 9.729642 9.220518 7.931871 7.745327 9.947330 33 H 7.639030 7.314147 6.044327 6.107289 8.195005 34 H 7.678376 7.175466 5.982455 5.867953 7.881565 26 27 28 29 30 26 H 0.000000 27 H 2.493761 0.000000 28 H 4.291826 2.456270 0.000000 29 C 10.453435 9.222386 6.848012 0.000000 30 H 10.935440 9.795738 7.398081 1.098623 0.000000 31 H 10.989693 9.548260 7.152156 1.099066 1.760779 32 H 10.774483 9.674651 7.391585 1.095630 1.774849 33 H 8.705548 7.343810 4.906143 2.204502 2.566002 34 H 8.682680 7.782066 5.732248 2.680421 3.479667 31 32 33 34 31 H 0.000000 32 H 1.773788 0.000000 33 H 2.583996 3.105295 0.000000 34 H 3.422498 2.363630 3.043740 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633522 0.3039314 0.2988452 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6147974780 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 5.11D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002098 0.000203 0.000600 Rot= 1.000000 0.000008 -0.000076 0.000056 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936658454 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004298242 0.006221557 -0.006800162 2 6 0.003929465 -0.005644989 0.007109535 3 6 0.000953224 -0.005644346 -0.000778654 4 1 -0.000662110 0.003775372 0.000883888 5 6 0.000797004 0.000480001 0.000290446 6 1 -0.000094682 -0.000034799 -0.000004844 7 1 -0.000005395 -0.000008585 -0.000021730 8 1 -0.000073615 -0.000055169 -0.000088954 9 14 -0.001605731 0.000191045 0.000166317 10 6 0.000357618 -0.000556262 0.000173511 11 1 0.000031328 0.000079550 -0.000059195 12 1 -0.000237178 0.000561982 0.000059328 13 1 0.000018791 0.000058372 0.000075748 14 6 0.001203460 0.000049381 -0.000167034 15 1 -0.000004445 0.000001964 0.000003884 16 1 0.000022467 -0.000052101 0.000024316 17 1 -0.000349237 0.000188133 0.000057829 18 6 0.004401105 -0.000466762 -0.001765787 19 6 -0.004594153 -0.002083496 0.000860590 20 6 -0.000100892 -0.002070416 0.004547649 21 6 -0.006210127 -0.000809496 -0.000033639 22 6 0.007380670 0.003048264 -0.002531774 23 6 0.000373318 0.001698329 -0.001965670 24 1 -0.000110953 0.000273994 -0.000076865 25 1 0.000518822 0.000109818 -0.000283023 26 1 -0.000565190 -0.000066872 -0.000136052 27 1 0.000018611 -0.000326424 0.000237008 28 1 -0.000591111 0.000351917 0.000486166 29 6 -0.000458792 0.000245603 -0.000414194 30 1 -0.000030591 -0.000084905 -0.000022173 31 1 -0.000121323 0.000086187 0.000026106 32 1 0.000057199 0.000002942 -0.000013731 33 1 -0.000194218 0.000972993 -0.000044774 34 1 0.000244903 -0.000492784 0.000205934 ------------------------------------------------------------------- Cartesian Forces: Max 0.007380670 RMS 0.002100153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011331994 RMS 0.001289836 Search for a local minimum. Step number 15 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 6 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01091184 RMS(Int)= 0.00001517 Iteration 2 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01133 0.00000 0.05000 0.05000 2.56061 R2 2.84033 0.00061 0.00000 0.00268 0.00268 2.84301 R3 2.05584 0.00092 0.00000 0.00407 0.00407 2.05991 R4 2.87303 0.00036 0.00000 0.00158 0.00158 2.87461 R5 2.06683 0.00041 0.00000 0.00179 0.00179 2.06862 R6 2.08352 -0.00004 0.00000 -0.00017 -0.00017 2.08335 R7 2.93083 -0.00009 0.00000 -0.00041 -0.00041 2.93043 R8 3.64038 -0.00009 0.00000 -0.00038 -0.00038 3.64000 R9 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 R10 2.06827 -0.00002 0.00000 -0.00008 -0.00008 2.06819 R11 2.07280 0.00003 0.00000 0.00015 0.00015 2.07295 R12 3.57907 -0.00006 0.00000 -0.00025 -0.00025 3.57882 R13 3.58663 0.00007 0.00000 0.00031 0.00031 3.58694 R14 3.58551 -0.00002 0.00000 -0.00010 -0.00010 3.58541 R15 2.07135 0.00001 0.00000 0.00006 0.00006 2.07141 R16 2.07101 0.00004 0.00000 0.00016 0.00016 2.07117 R17 2.07117 -0.00001 0.00000 -0.00004 -0.00004 2.07113 R18 2.07246 0.00000 0.00000 0.00000 0.00000 2.07247 R19 2.07214 -0.00001 0.00000 -0.00004 -0.00004 2.07210 R20 2.06815 0.00029 0.00000 0.00126 0.00126 2.06941 R21 2.67357 -0.00553 0.00000 -0.02441 -0.02441 2.64916 R22 2.66217 -0.00209 0.00000 -0.00923 -0.00923 2.65294 R23 2.63397 0.00112 0.00000 0.00494 0.00494 2.63891 R24 2.05853 -0.00035 0.00000 -0.00156 -0.00156 2.05697 R25 2.64732 -0.00421 0.00000 -0.01858 -0.01858 2.62875 R26 2.05515 -0.00020 0.00000 -0.00087 -0.00087 2.05428 R27 2.65535 -0.00870 0.00000 -0.03840 -0.03840 2.61694 R28 2.05542 -0.00054 0.00000 -0.00238 -0.00238 2.05304 R29 2.63730 0.00077 0.00000 0.00342 0.00342 2.64072 R30 2.05541 -0.00033 0.00000 -0.00146 -0.00146 2.05395 R31 2.05504 -0.00005 0.00000 -0.00023 -0.00023 2.05481 R32 2.07610 -0.00001 0.00000 -0.00004 -0.00004 2.07606 R33 2.07693 -0.00002 0.00000 -0.00011 -0.00011 2.07682 R34 2.07044 0.00000 0.00000 -0.00001 -0.00001 2.07043 A1 2.17070 0.00043 0.00000 0.00190 0.00190 2.17260 A2 2.09281 0.00015 0.00000 0.00064 0.00064 2.09345 A3 2.01899 -0.00057 0.00000 -0.00253 -0.00253 2.01647 A4 2.25075 0.00010 0.00000 0.00042 0.00042 2.25117 A5 2.03555 0.00040 0.00000 0.00174 0.00174 2.03728 A6 1.99687 -0.00049 0.00000 -0.00217 -0.00217 1.99471 A7 1.88627 0.00016 0.00000 0.00062 0.00062 1.88689 A8 1.89792 0.00058 0.00000 0.00137 0.00137 1.89929 A9 2.02498 0.00003 0.00000 0.00112 0.00112 2.02610 A10 1.84135 0.00090 0.00000 0.00061 0.00061 1.84196 A11 1.90093 -0.00173 0.00000 -0.00456 -0.00456 1.89636 A12 1.90365 0.00014 0.00000 0.00081 0.00081 1.90446 A13 1.93111 0.00000 0.00000 0.00002 0.00002 1.93112 A14 1.95292 0.00004 0.00000 0.00019 0.00019 1.95311 A15 1.94610 -0.00005 0.00000 -0.00024 -0.00024 1.94586 A16 1.87850 0.00002 0.00000 0.00007 0.00007 1.87857 A17 1.87082 -0.00005 0.00000 -0.00023 -0.00023 1.87059 A18 1.88088 0.00005 0.00000 0.00020 0.00020 1.88108 A19 1.89155 0.00070 0.00000 0.00309 0.00309 1.89464 A20 1.98790 -0.00031 0.00000 -0.00139 -0.00139 1.98651 A21 1.88230 -0.00028 0.00000 -0.00123 -0.00123 1.88107 A22 1.89738 0.00019 0.00000 0.00083 0.00083 1.89820 A23 1.92375 0.00008 0.00000 0.00035 0.00035 1.92410 A24 1.88084 -0.00038 0.00000 -0.00167 -0.00167 1.87918 A25 1.94896 -0.00026 0.00000 -0.00113 -0.00113 1.94782 A26 1.91463 0.00012 0.00000 0.00053 0.00053 1.91516 A27 1.96260 0.00012 0.00000 0.00053 0.00053 1.96314 A28 1.88580 -0.00017 0.00000 -0.00074 -0.00074 1.88505 A29 1.87943 0.00004 0.00000 0.00016 0.00016 1.87959 A30 1.86908 0.00015 0.00000 0.00066 0.00066 1.86974 A31 1.91063 -0.00004 0.00000 -0.00018 -0.00018 1.91045 A32 1.96506 -0.00009 0.00000 -0.00039 -0.00039 1.96467 A33 1.95398 0.00017 0.00000 0.00076 0.00076 1.95475 A34 1.87444 0.00003 0.00000 0.00015 0.00015 1.87458 A35 1.87677 -0.00013 0.00000 -0.00056 -0.00056 1.87621 A36 1.87919 0.00004 0.00000 0.00019 0.00019 1.87938 A37 2.09959 0.00047 0.00000 0.00207 0.00207 2.10166 A38 2.13409 0.00086 0.00000 0.00381 0.00381 2.13790 A39 2.04828 -0.00130 0.00000 -0.00575 -0.00575 2.04253 A40 2.12368 -0.00028 0.00000 -0.00123 -0.00122 2.12245 A41 2.09217 -0.00027 0.00000 -0.00118 -0.00118 2.09098 A42 2.06729 0.00055 0.00000 0.00242 0.00242 2.06971 A43 2.09200 0.00078 0.00000 0.00344 0.00344 2.09544 A44 2.09406 -0.00011 0.00000 -0.00047 -0.00047 2.09359 A45 2.09712 -0.00067 0.00000 -0.00297 -0.00297 2.09415 A46 2.08734 -0.00006 0.00000 -0.00027 -0.00027 2.08706 A47 2.09724 0.00025 0.00000 0.00111 0.00111 2.09836 A48 2.09859 -0.00019 0.00000 -0.00084 -0.00084 2.09775 A49 2.09442 0.00040 0.00000 0.00176 0.00176 2.09618 A50 2.09692 -0.00070 0.00000 -0.00307 -0.00307 2.09385 A51 2.09184 0.00030 0.00000 0.00132 0.00132 2.09315 A52 2.12060 0.00047 0.00000 0.00206 0.00206 2.12266 A53 2.09134 -0.00041 0.00000 -0.00180 -0.00180 2.08954 A54 2.07125 -0.00006 0.00000 -0.00026 -0.00026 2.07099 A55 1.94515 0.00008 0.00000 0.00035 0.00035 1.94550 A56 1.94403 0.00009 0.00000 0.00038 0.00038 1.94441 A57 1.94563 -0.00007 0.00000 -0.00032 -0.00032 1.94531 A58 1.85858 -0.00009 0.00000 -0.00038 -0.00038 1.85820 A59 1.88443 -0.00003 0.00000 -0.00012 -0.00012 1.88431 A60 1.88223 0.00002 0.00000 0.00007 0.00007 1.88230 D1 3.12004 -0.00038 0.00000 0.00079 0.00079 3.12084 D2 -0.02761 0.00039 0.00000 -0.00075 -0.00075 -0.02836 D3 0.01975 -0.00049 0.00000 0.00031 0.00031 0.02006 D4 -3.12790 0.00028 0.00000 -0.00123 -0.00123 -3.12914 D5 2.17276 -0.00015 0.00000 -0.00066 -0.00066 2.17210 D6 -2.03744 -0.00015 0.00000 -0.00066 -0.00066 -2.03810 D7 0.06587 -0.00012 0.00000 -0.00053 -0.00053 0.06534 D8 -1.00855 -0.00003 0.00000 -0.00013 -0.00013 -1.00868 D9 1.06443 -0.00003 0.00000 -0.00013 -0.00013 1.06430 D10 -3.11544 0.00000 0.00000 0.00000 0.00000 -3.11544 D11 -1.39626 0.00218 0.00000 0.00000 0.00000 -1.39626 D12 2.89627 0.00074 0.00000 -0.00173 -0.00173 2.89454 D13 0.74356 0.00006 0.00000 -0.00473 -0.00473 0.73883 D14 1.75128 0.00142 0.00000 0.00150 0.00150 1.75278 D15 -0.23937 -0.00002 0.00000 -0.00023 -0.00023 -0.23960 D16 -2.39209 -0.00070 0.00000 -0.00323 -0.00323 -2.39532 D17 0.97805 0.00008 0.00000 -0.00064 -0.00064 0.97741 D18 3.07270 0.00013 0.00000 -0.00041 -0.00041 3.07229 D19 -1.10241 0.00018 0.00000 -0.00020 -0.00020 -1.10261 D20 -1.04181 -0.00085 0.00000 -0.00231 -0.00231 -1.04412 D21 1.05285 -0.00080 0.00000 -0.00208 -0.00209 1.05076 D22 -3.12227 -0.00075 0.00000 -0.00187 -0.00187 -3.12414 D23 -3.08141 0.00062 0.00000 0.00229 0.00229 -3.07912 D24 -0.98676 0.00067 0.00000 0.00251 0.00251 -0.98425 D25 1.12131 0.00072 0.00000 0.00273 0.00273 1.12404 D26 1.03308 0.00072 0.00000 0.00194 0.00194 1.03502 D27 -1.08101 0.00018 0.00000 -0.00042 -0.00042 -1.08143 D28 3.11554 0.00105 0.00000 0.00338 0.00338 3.11893 D29 -3.11802 -0.00041 0.00000 -0.00006 -0.00006 -3.11808 D30 1.05108 -0.00095 0.00000 -0.00243 -0.00242 1.04865 D31 -1.03556 -0.00008 0.00000 0.00138 0.00138 -1.03417 D32 -1.11665 -0.00019 0.00000 -0.00136 -0.00136 -1.11801 D33 3.05245 -0.00073 0.00000 -0.00372 -0.00372 3.04872 D34 0.96582 0.00013 0.00000 0.00008 0.00008 0.96590 D35 -3.04793 -0.00004 0.00000 -0.00016 -0.00016 -3.04809 D36 -0.95774 -0.00033 0.00000 -0.00146 -0.00146 -0.95921 D37 1.12019 0.00002 0.00000 0.00007 0.00007 1.12026 D38 -0.87883 0.00014 0.00000 0.00063 0.00063 -0.87821 D39 1.21135 -0.00015 0.00000 -0.00068 -0.00068 1.21067 D40 -2.99390 0.00019 0.00000 0.00085 0.00086 -2.99304 D41 1.17906 -0.00016 0.00000 -0.00070 -0.00070 1.17836 D42 -3.01394 -0.00045 0.00000 -0.00200 -0.00201 -3.01594 D43 -0.93600 -0.00011 0.00000 -0.00047 -0.00047 -0.93647 D44 -2.95600 0.00059 0.00000 0.00258 0.00258 -2.95342 D45 -0.87245 0.00054 0.00000 0.00239 0.00239 -0.87006 D46 1.24774 0.00066 0.00000 0.00292 0.00292 1.25066 D47 1.21634 -0.00024 0.00000 -0.00105 -0.00105 1.21530 D48 -2.98329 -0.00028 0.00000 -0.00123 -0.00123 -2.98452 D49 -0.86310 -0.00016 0.00000 -0.00071 -0.00071 -0.86381 D50 -0.86855 -0.00022 0.00000 -0.00098 -0.00097 -0.86952 D51 1.21501 -0.00026 0.00000 -0.00116 -0.00116 1.21384 D52 -2.94799 -0.00014 0.00000 -0.00063 -0.00063 -2.94863 D53 1.25988 -0.00027 0.00000 -0.00119 -0.00118 1.25870 D54 -1.82709 -0.00089 0.00000 -0.00391 -0.00392 -1.83100 D55 -2.96141 0.00046 0.00000 0.00201 0.00201 -2.95940 D56 0.23480 -0.00016 0.00000 -0.00072 -0.00072 0.23408 D57 -0.89336 0.00050 0.00000 0.00221 0.00222 -0.89114 D58 2.30286 -0.00012 0.00000 -0.00051 -0.00052 2.30234 D59 -3.09082 -0.00059 0.00000 -0.00260 -0.00259 -3.09341 D60 0.03907 -0.00020 0.00000 -0.00087 -0.00086 0.03820 D61 -0.00122 0.00006 0.00000 0.00028 0.00027 -0.00094 D62 3.12866 0.00046 0.00000 0.00201 0.00200 3.13067 D63 3.09173 0.00057 0.00000 0.00254 0.00253 3.09426 D64 -0.04909 0.00038 0.00000 0.00167 0.00167 -0.04742 D65 0.00324 -0.00008 0.00000 -0.00034 -0.00033 0.00290 D66 -3.13758 -0.00027 0.00000 -0.00120 -0.00120 -3.13878 D67 0.00447 -0.00016 0.00000 -0.00069 -0.00069 0.00378 D68 -3.13943 0.00001 0.00000 0.00004 0.00004 -3.13939 D69 -3.12557 -0.00054 0.00000 -0.00237 -0.00237 -3.12795 D70 0.01371 -0.00037 0.00000 -0.00165 -0.00165 0.01207 D71 -0.00958 0.00025 0.00000 0.00109 0.00109 -0.00849 D72 3.13840 0.00010 0.00000 0.00045 0.00045 3.13885 D73 3.13432 0.00008 0.00000 0.00036 0.00036 3.13468 D74 -0.00089 -0.00006 0.00000 -0.00028 -0.00028 -0.00116 D75 0.01157 -0.00026 0.00000 -0.00116 -0.00116 0.01042 D76 -3.13395 -0.00010 0.00000 -0.00043 -0.00043 -3.13438 D77 -3.13641 -0.00012 0.00000 -0.00051 -0.00051 -3.13692 D78 0.00125 0.00005 0.00000 0.00022 0.00022 0.00147 D79 -0.00849 0.00017 0.00000 0.00075 0.00075 -0.00774 D80 3.13234 0.00036 0.00000 0.00161 0.00161 3.13395 D81 3.13702 0.00001 0.00000 0.00004 0.00004 3.13706 D82 -0.00533 0.00020 0.00000 0.00089 0.00089 -0.00444 Item Value Threshold Converged? Maximum Force 0.011332 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.034787 0.001800 NO RMS Displacement 0.010907 0.001200 NO Predicted change in Energy=-8.640680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337864 0.693474 0.299448 2 6 0 0.446855 -0.181625 0.973602 3 6 0 1.539384 0.101925 1.993388 4 1 0 2.453587 0.385460 1.446336 5 6 0 1.889036 -1.216236 2.731570 6 1 0 2.177191 -1.996448 2.015001 7 1 0 2.720815 -1.084495 3.430561 8 1 0 1.031770 -1.598443 3.299310 9 14 0 1.150409 1.468946 3.293474 10 6 0 -0.396421 0.958939 4.259813 11 1 0 -0.718580 1.746592 4.950715 12 1 0 -1.219454 0.761678 3.563424 13 1 0 -0.242628 0.045053 4.844936 14 6 0 0.859392 3.185435 2.537258 15 1 0 0.836734 3.937260 3.335382 16 1 0 1.650376 3.475730 1.835547 17 1 0 -0.095473 3.242285 2.004140 18 6 0 2.640481 1.599037 4.460767 19 6 0 3.841700 2.169768 4.017382 20 6 0 4.971159 2.226739 4.836623 21 6 0 4.923995 1.705801 6.125609 22 6 0 3.748739 1.141113 6.592133 23 6 0 2.622381 1.084854 5.766967 24 1 0 1.714069 0.629900 6.154701 25 1 0 3.702855 0.738253 7.600577 26 1 0 5.801850 1.746386 6.764384 27 1 0 5.888386 2.677330 4.465946 28 1 0 3.909150 2.573018 3.008580 29 6 0 -1.378183 0.299215 -0.713313 30 1 0 -2.365862 0.704223 -0.453726 31 1 0 -1.134206 0.688947 -1.711512 32 1 0 -1.469361 -0.789837 -0.791089 33 1 0 -0.210250 1.765659 0.448984 34 1 0 0.281841 -1.245309 0.774494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596810 1.521179 0.000000 4 H 3.033549 2.138233 1.102464 0.000000 5 C 3.810681 2.498151 1.550715 2.129783 0.000000 6 H 4.062549 2.715172 2.193270 2.464399 1.097832 7 H 4.724464 3.467379 2.206544 2.483814 1.094441 8 H 4.015962 2.785393 2.203260 3.064466 1.096958 9 Si 3.432274 2.932777 1.926206 2.506818 2.841040 10 C 3.969683 3.579271 3.101370 4.045625 3.505742 11 H 4.784170 4.570960 4.068060 4.918943 4.527981 12 H 3.381625 3.220804 3.242141 4.256153 3.777147 13 H 4.592491 3.938780 3.363053 4.351544 3.255942 14 C 3.556836 3.735277 3.204094 3.401680 4.524669 15 H 4.595511 4.763950 4.123646 4.335665 5.294379 16 H 3.748819 3.945588 3.379319 3.216582 4.782715 17 H 3.075900 3.616529 3.540443 3.869147 4.934150 18 C 5.196841 4.488104 3.088967 3.254919 3.388297 19 C 5.785432 5.130167 3.697727 3.423579 4.114758 20 C 7.150005 6.418136 4.937195 4.606791 5.077874 21 C 7.915561 7.081690 5.577029 5.453605 5.410062 22 C 7.516554 6.649809 5.206689 5.359819 4.890760 23 C 6.229766 5.414169 4.047089 4.380125 3.878975 24 H 6.204712 5.395200 4.198309 4.772352 3.893155 25 H 8.344813 7.440733 6.043682 6.289660 5.551324 26 H 8.977755 8.119504 6.605699 6.429978 6.352230 27 H 7.749940 7.069678 5.626728 5.115521 5.844888 28 H 5.376728 4.869978 3.571093 3.056907 4.303027 29 C 1.504457 2.531334 3.984640 4.399316 4.983827 30 H 2.163369 3.276182 4.647804 5.190273 5.651410 31 H 2.162902 3.235350 4.606406 4.789193 5.701816 32 H 2.160965 2.675059 4.195367 4.666574 4.885671 33 H 1.090058 2.121067 2.866080 3.161596 4.302197 34 H 2.090116 1.094668 2.209561 2.797724 2.532601 6 7 8 9 10 6 H 0.000000 7 H 1.769463 0.000000 8 H 1.766308 1.770380 0.000000 9 Si 3.833762 3.000838 3.069688 0.000000 10 C 4.516301 3.818435 3.082613 1.893833 0.000000 11 H 5.569044 4.706948 4.120695 2.513296 1.096143 12 H 4.641344 4.353358 3.272299 2.487841 1.096017 13 H 4.246385 3.472510 2.591164 2.524888 1.095997 14 C 5.372267 4.742909 4.847260 1.898127 3.082457 15 H 6.224880 5.364405 5.539255 2.488518 3.353452 16 H 5.500407 4.948289 5.317190 2.530356 4.049775 17 H 5.710468 5.356041 5.136223 2.521772 3.223708 18 C 4.373092 2.875608 3.763086 1.897317 3.110126 19 C 4.912991 3.491557 4.755077 2.873715 4.414358 20 C 5.796820 4.243268 5.702117 4.189712 5.545353 21 C 6.176462 4.461282 5.835702 4.724091 5.687339 22 C 5.767512 4.000687 5.072453 4.211881 4.759754 23 C 4.875435 3.189758 3.977369 2.903858 3.376468 24 H 4.924358 3.372481 3.685689 3.034523 2.855352 25 H 6.403507 4.655733 5.576356 5.059647 5.292776 26 H 7.050078 5.349863 6.778516 5.810343 6.731383 27 H 6.451690 5.025619 6.574952 5.028250 6.518754 28 H 4.986673 3.868800 5.075917 2.985095 4.765373 29 C 5.035320 5.990670 5.050754 4.880204 5.111856 30 H 5.833315 6.645411 5.561605 5.195236 5.114784 31 H 5.662473 6.666874 5.918779 5.556776 6.022785 32 H 4.756826 5.955395 4.862187 5.352472 5.451700 33 H 4.722895 5.060071 4.580846 3.167105 3.899727 34 H 2.386507 3.609591 2.657403 3.803531 4.179258 11 12 13 14 15 11 H 0.000000 12 H 1.773557 0.000000 13 H 1.770015 1.763523 0.000000 14 C 3.222582 3.353985 4.049916 0.000000 15 H 3.134857 3.790018 4.311966 1.096703 0.000000 16 H 4.278568 4.311330 4.940590 1.096506 1.767634 17 H 3.362687 3.138170 4.279494 1.095086 1.767543 18 C 3.397810 4.050370 3.297692 3.064119 3.160266 19 C 4.674008 5.272957 4.677713 3.480877 3.552319 20 C 5.711102 6.487768 5.651849 4.807578 4.719435 21 C 5.763740 6.722956 5.576039 5.620194 5.428671 22 C 4.797687 5.830952 4.492779 5.382341 5.186968 23 C 3.502312 4.440692 3.184275 4.236931 4.151789 24 H 2.935024 3.916330 2.426148 4.510779 4.433611 25 H 5.252391 6.366183 4.862194 6.301681 6.053114 26 H 6.767969 7.779107 6.566166 6.660882 6.419529 27 H 6.689789 7.416580 6.682952 5.410063 5.327737 28 H 5.086330 5.467302 5.196160 3.146144 3.377528 29 C 5.883127 4.304596 5.678751 4.889092 5.876493 30 H 5.745263 4.177923 5.746167 5.050214 5.921696 31 H 6.758448 5.276126 6.648046 5.315913 6.317222 32 H 6.321824 4.629410 5.828095 5.683641 6.685154 33 H 4.530380 3.424355 4.720797 2.742405 3.760761 34 H 5.233845 3.749668 4.302162 4.803373 5.807330 16 17 18 19 20 16 H 0.000000 17 H 1.769438 0.000000 18 C 3.375509 4.027496 0.000000 19 C 3.356760 4.550249 1.401874 0.000000 20 C 4.646938 5.892796 2.442813 1.396452 0.000000 21 C 5.679248 6.674005 2.827991 2.414798 1.391073 22 C 5.699007 6.343703 2.445537 2.774188 2.398898 23 C 4.702886 5.118604 1.403876 2.392660 2.772399 24 H 5.172804 5.227442 2.160296 3.386170 3.859516 25 H 6.703881 7.212322 3.424616 3.861063 3.385798 26 H 6.672240 7.725027 3.914411 3.401097 2.153381 27 H 5.051451 6.495092 3.422225 2.155864 1.087078 28 H 2.700547 4.182562 2.160326 1.088504 2.142315 29 C 5.075344 4.206133 6.679095 7.288733 8.650508 30 H 5.390009 4.199706 7.072228 7.789252 9.172662 31 H 5.301103 4.626508 7.292021 7.731281 9.083962 32 H 5.901444 5.094986 7.083750 7.751647 9.069243 33 H 2.882504 2.147582 4.924311 5.414339 6.805216 34 H 5.028612 4.668286 5.219397 5.903530 7.109551 21 22 23 24 25 21 C 0.000000 22 C 1.384827 0.000000 23 C 2.410731 1.397407 0.000000 24 H 3.385563 2.143028 1.087361 0.000000 25 H 2.145429 1.086904 2.156313 2.461213 0.000000 26 H 1.086420 2.147391 3.397276 4.281146 2.474132 27 H 2.151372 3.385074 3.859459 4.946594 4.285147 28 H 3.390847 3.862375 3.388083 4.300252 4.949279 29 C 9.405678 8.964579 7.656094 7.539296 9.753485 30 H 9.870806 9.339344 7.982761 7.766767 10.084755 31 H 9.957724 9.643554 8.378326 8.366210 10.493551 32 H 9.743917 9.244951 7.953925 7.771350 9.975317 33 H 7.654288 7.334980 6.063682 6.127655 8.216644 34 H 7.674182 7.180482 5.986032 5.874888 7.888807 26 27 28 29 30 26 H 0.000000 27 H 2.481323 0.000000 28 H 4.286221 2.460115 0.000000 29 C 10.467240 9.234889 6.854091 0.000000 30 H 10.949828 9.809634 7.406466 1.098603 0.000000 31 H 11.003084 9.561980 7.159919 1.099008 1.760465 32 H 10.788332 9.684735 7.394232 1.095626 1.774752 33 H 8.719518 7.359380 4.916586 2.205779 2.566748 34 H 8.677529 7.774783 5.720851 2.711974 3.509919 31 32 33 34 31 H 0.000000 32 H 1.773784 0.000000 33 H 2.584715 3.107041 0.000000 34 H 3.453515 2.392742 3.068231 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2673264 0.3033742 0.2981371 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6709866797 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.86D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000138 -0.001249 0.000421 Rot= 1.000000 -0.000036 0.000009 -0.000030 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936463800 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011404134 -0.010775393 0.006926952 2 6 -0.011969169 0.012244045 -0.006586521 3 6 0.000180338 -0.004926635 -0.001451673 4 1 -0.000594173 0.003660093 0.000707806 5 6 0.000446846 0.000282886 0.000103133 6 1 -0.000057990 -0.000052376 -0.000003199 7 1 0.000004685 0.000052248 -0.000041756 8 1 -0.000023068 -0.000017908 -0.000074754 9 14 -0.002052399 0.000238289 0.000105020 10 6 0.000266420 -0.000488281 0.000081825 11 1 0.000062857 0.000052078 -0.000014441 12 1 -0.000134225 0.000505724 0.000058665 13 1 0.000030401 0.000049160 0.000070612 14 6 0.000806525 0.000038164 -0.000278671 15 1 0.000022634 0.000018290 0.000006977 16 1 0.000002284 -0.000032220 0.000004219 17 1 0.000057560 0.000092276 0.000258936 18 6 -0.002724348 -0.003005049 -0.001033286 19 6 0.004996885 0.002091541 -0.001536911 20 6 0.000606754 0.002041399 -0.005187825 21 6 0.006380348 0.002699505 0.001069703 22 6 -0.007635994 -0.003948033 0.002994444 23 6 -0.001277131 -0.000697940 0.002749583 24 1 -0.000098682 0.000074334 0.000290499 25 1 -0.000473849 -0.000410206 0.000253094 26 1 0.000598945 0.000172712 0.000201790 27 1 0.000130685 -0.000019299 -0.000408270 28 1 0.000280257 0.000756764 -0.000053904 29 6 0.000812630 -0.000580519 0.000764989 30 1 0.000016486 -0.000018452 0.000151094 31 1 0.000036774 0.000132274 0.000018828 32 1 -0.000004491 0.000007318 -0.000087809 33 1 0.000333991 -0.001001053 0.000304106 34 1 -0.000432917 0.000764263 -0.000363256 ------------------------------------------------------------------- Cartesian Forces: Max 0.012244045 RMS 0.002979170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019233182 RMS 0.001808777 Search for a local minimum. Step number 16 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 6 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00927521 RMS(Int)= 0.00001143 Iteration 2 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01923 0.00000 -0.05000 -0.05000 2.51061 R2 2.84301 -0.00104 0.00000 -0.00271 -0.00271 2.84030 R3 2.05991 -0.00091 0.00000 -0.00236 -0.00236 2.05755 R4 2.87461 -0.00104 0.00000 -0.00270 -0.00270 2.87191 R5 2.06862 -0.00061 0.00000 -0.00158 -0.00158 2.06704 R6 2.08335 0.00010 0.00000 0.00025 0.00025 2.08360 R7 2.93043 -0.00014 0.00000 -0.00037 -0.00037 2.93006 R8 3.64000 -0.00006 0.00000 -0.00015 -0.00015 3.63985 R9 2.07460 0.00002 0.00000 0.00006 0.00006 2.07466 R10 2.06819 -0.00002 0.00000 -0.00004 -0.00004 2.06815 R11 2.07295 -0.00001 0.00000 -0.00003 -0.00003 2.07292 R12 3.57882 -0.00012 0.00000 -0.00031 -0.00031 3.57851 R13 3.58694 -0.00002 0.00000 -0.00006 -0.00006 3.58688 R14 3.58541 0.00019 0.00000 0.00050 0.00050 3.58591 R15 2.07141 0.00001 0.00000 0.00003 0.00003 2.07144 R16 2.07117 -0.00003 0.00000 -0.00008 -0.00008 2.07110 R17 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 R18 2.07247 0.00001 0.00000 0.00004 0.00004 2.07250 R19 2.07210 -0.00001 0.00000 -0.00002 -0.00002 2.07208 R20 2.06941 -0.00017 0.00000 -0.00044 -0.00044 2.06897 R21 2.64916 0.00641 0.00000 0.01667 0.01667 2.66583 R22 2.65294 0.00281 0.00000 0.00732 0.00732 2.66026 R23 2.63891 -0.00070 0.00000 -0.00181 -0.00181 2.63710 R24 2.05697 0.00035 0.00000 0.00091 0.00091 2.05789 R25 2.62875 0.00502 0.00000 0.01306 0.01306 2.64181 R26 2.05428 0.00024 0.00000 0.00063 0.00063 2.05492 R27 2.61694 0.00977 0.00000 0.02539 0.02539 2.64234 R28 2.05304 0.00061 0.00000 0.00158 0.00158 2.05462 R29 2.64072 -0.00023 0.00000 -0.00060 -0.00060 2.64012 R30 2.05395 0.00040 0.00000 0.00105 0.00105 2.05500 R31 2.05481 0.00015 0.00000 0.00040 0.00040 2.05521 R32 2.07606 0.00001 0.00000 0.00004 0.00004 2.07610 R33 2.07682 0.00003 0.00000 0.00009 0.00009 2.07691 R34 2.07043 0.00000 0.00000 0.00001 0.00001 2.07044 A1 2.17260 -0.00080 0.00000 -0.00209 -0.00209 2.17052 A2 2.09345 -0.00024 0.00000 -0.00062 -0.00062 2.09284 A3 2.01647 0.00104 0.00000 0.00271 0.00271 2.01918 A4 2.25117 -0.00029 0.00000 -0.00077 -0.00077 2.25041 A5 2.03728 -0.00060 0.00000 -0.00158 -0.00158 2.03571 A6 1.99471 0.00090 0.00000 0.00234 0.00234 1.99704 A7 1.88689 0.00019 0.00000 0.00044 0.00044 1.88733 A8 1.89929 0.00034 0.00000 0.00020 0.00020 1.89949 A9 2.02610 0.00000 0.00000 0.00057 0.00056 2.02666 A10 1.84196 0.00091 0.00000 0.00043 0.00043 1.84239 A11 1.89636 -0.00165 0.00000 -0.00254 -0.00254 1.89382 A12 1.90446 0.00030 0.00000 0.00088 0.00088 1.90534 A13 1.93112 0.00005 0.00000 0.00013 0.00013 1.93125 A14 1.95311 -0.00007 0.00000 -0.00018 -0.00018 1.95293 A15 1.94586 -0.00003 0.00000 -0.00008 -0.00008 1.94578 A16 1.87857 0.00003 0.00000 0.00008 0.00008 1.87865 A17 1.87059 -0.00005 0.00000 -0.00012 -0.00012 1.87047 A18 1.88108 0.00007 0.00000 0.00018 0.00018 1.88126 A19 1.89464 0.00061 0.00000 0.00157 0.00157 1.89621 A20 1.98651 -0.00025 0.00000 -0.00065 -0.00065 1.98586 A21 1.88107 -0.00028 0.00000 -0.00074 -0.00074 1.88033 A22 1.89820 0.00020 0.00000 0.00052 0.00052 1.89872 A23 1.92410 0.00010 0.00000 0.00026 0.00026 1.92435 A24 1.87918 -0.00038 0.00000 -0.00098 -0.00098 1.87819 A25 1.94782 -0.00022 0.00000 -0.00057 -0.00057 1.94725 A26 1.91516 0.00006 0.00000 0.00015 0.00015 1.91531 A27 1.96314 0.00009 0.00000 0.00024 0.00024 1.96337 A28 1.88505 -0.00011 0.00000 -0.00028 -0.00028 1.88478 A29 1.87959 0.00002 0.00000 0.00006 0.00006 1.87965 A30 1.86974 0.00016 0.00000 0.00041 0.00041 1.87015 A31 1.91045 -0.00002 0.00000 -0.00005 -0.00005 1.91041 A32 1.96467 -0.00003 0.00000 -0.00009 -0.00009 1.96458 A33 1.95475 0.00007 0.00000 0.00018 0.00018 1.95492 A34 1.87458 0.00001 0.00000 0.00002 0.00002 1.87461 A35 1.87621 -0.00008 0.00000 -0.00020 -0.00020 1.87601 A36 1.87938 0.00005 0.00000 0.00012 0.00012 1.87950 A37 2.10166 -0.00048 0.00000 -0.00125 -0.00125 2.10041 A38 2.13790 -0.00086 0.00000 -0.00222 -0.00222 2.13567 A39 2.04253 0.00136 0.00000 0.00354 0.00354 2.04607 A40 2.12245 0.00031 0.00000 0.00081 0.00081 2.12326 A41 2.09098 0.00031 0.00000 0.00080 0.00080 2.09178 A42 2.06971 -0.00061 0.00000 -0.00160 -0.00160 2.06811 A43 2.09544 -0.00080 0.00000 -0.00209 -0.00209 2.09335 A44 2.09359 0.00010 0.00000 0.00025 0.00025 2.09384 A45 2.09415 0.00071 0.00000 0.00184 0.00184 2.09599 A46 2.08706 0.00006 0.00000 0.00016 0.00016 2.08722 A47 2.09836 -0.00028 0.00000 -0.00072 -0.00072 2.09764 A48 2.09775 0.00022 0.00000 0.00057 0.00056 2.09831 A49 2.09618 -0.00043 0.00000 -0.00113 -0.00113 2.09505 A50 2.09385 0.00075 0.00000 0.00195 0.00195 2.09580 A51 2.09315 -0.00032 0.00000 -0.00082 -0.00082 2.09233 A52 2.12266 -0.00049 0.00000 -0.00128 -0.00129 2.12138 A53 2.08954 0.00045 0.00000 0.00116 0.00116 2.09069 A54 2.07099 0.00005 0.00000 0.00013 0.00013 2.07111 A55 1.94550 -0.00019 0.00000 -0.00049 -0.00049 1.94502 A56 1.94441 -0.00011 0.00000 -0.00030 -0.00030 1.94412 A57 1.94531 0.00016 0.00000 0.00041 0.00041 1.94572 A58 1.85820 0.00011 0.00000 0.00028 0.00028 1.85848 A59 1.88431 0.00002 0.00000 0.00004 0.00004 1.88435 A60 1.88230 0.00003 0.00000 0.00007 0.00007 1.88237 D1 3.12084 -0.00036 0.00000 0.00046 0.00046 3.12130 D2 -0.02836 0.00040 0.00000 -0.00036 -0.00036 -0.02872 D3 0.02006 -0.00046 0.00000 0.00022 0.00022 0.02028 D4 -3.12914 0.00031 0.00000 -0.00061 -0.00060 -3.12974 D5 2.17210 -0.00009 0.00000 -0.00023 -0.00023 2.17187 D6 -2.03810 -0.00015 0.00000 -0.00040 -0.00040 -2.03849 D7 0.06534 -0.00009 0.00000 -0.00023 -0.00023 0.06511 D8 -1.00868 -0.00002 0.00000 -0.00006 -0.00006 -1.00875 D9 1.06430 -0.00009 0.00000 -0.00023 -0.00023 1.06407 D10 -3.11544 -0.00002 0.00000 -0.00006 -0.00006 -3.11550 D11 -1.39626 0.00210 0.00000 0.00000 0.00000 -1.39626 D12 2.89454 0.00077 0.00000 -0.00084 -0.00084 2.89370 D13 0.73883 0.00009 0.00000 -0.00260 -0.00260 0.73623 D14 1.75278 0.00136 0.00000 0.00082 0.00082 1.75360 D15 -0.23960 0.00002 0.00000 -0.00002 -0.00002 -0.23962 D16 -2.39532 -0.00065 0.00000 -0.00177 -0.00177 -2.39709 D17 0.97741 0.00010 0.00000 -0.00029 -0.00029 0.97713 D18 3.07229 0.00013 0.00000 -0.00022 -0.00022 3.07207 D19 -1.10261 0.00015 0.00000 -0.00017 -0.00017 -1.10278 D20 -1.04412 -0.00074 0.00000 -0.00111 -0.00111 -1.04523 D21 1.05076 -0.00072 0.00000 -0.00105 -0.00105 1.04971 D22 -3.12414 -0.00070 0.00000 -0.00100 -0.00100 -3.12514 D23 -3.07912 0.00055 0.00000 0.00119 0.00119 -3.07794 D24 -0.98425 0.00058 0.00000 0.00125 0.00125 -0.98299 D25 1.12404 0.00060 0.00000 0.00130 0.00130 1.12534 D26 1.03502 0.00063 0.00000 0.00094 0.00094 1.03596 D27 -1.08143 0.00011 0.00000 -0.00043 -0.00043 -1.08186 D28 3.11893 0.00093 0.00000 0.00171 0.00171 3.12063 D29 -3.11808 -0.00041 0.00000 -0.00008 -0.00008 -3.11817 D30 1.04865 -0.00094 0.00000 -0.00145 -0.00145 1.04720 D31 -1.03417 -0.00012 0.00000 0.00068 0.00068 -1.03349 D32 -1.11801 -0.00007 0.00000 -0.00046 -0.00046 -1.11847 D33 3.04872 -0.00059 0.00000 -0.00183 -0.00183 3.04689 D34 0.96590 0.00023 0.00000 0.00030 0.00030 0.96620 D35 -3.04809 -0.00008 0.00000 -0.00021 -0.00021 -3.04830 D36 -0.95921 -0.00032 0.00000 -0.00083 -0.00083 -0.96003 D37 1.12026 -0.00002 0.00000 -0.00005 -0.00005 1.12021 D38 -0.87821 0.00013 0.00000 0.00033 0.00033 -0.87788 D39 1.21067 -0.00011 0.00000 -0.00028 -0.00028 1.21039 D40 -2.99304 0.00019 0.00000 0.00049 0.00049 -2.99255 D41 1.17836 -0.00016 0.00000 -0.00040 -0.00040 1.17796 D42 -3.01594 -0.00039 0.00000 -0.00102 -0.00102 -3.01696 D43 -0.93647 -0.00009 0.00000 -0.00024 -0.00024 -0.93672 D44 -2.95342 0.00055 0.00000 0.00142 0.00142 -2.95200 D45 -0.87006 0.00053 0.00000 0.00136 0.00136 -0.86869 D46 1.25066 0.00061 0.00000 0.00159 0.00159 1.25225 D47 1.21530 -0.00021 0.00000 -0.00054 -0.00054 1.21476 D48 -2.98452 -0.00023 0.00000 -0.00059 -0.00059 -2.98512 D49 -0.86381 -0.00014 0.00000 -0.00037 -0.00037 -0.86417 D50 -0.86952 -0.00022 0.00000 -0.00057 -0.00057 -0.87009 D51 1.21384 -0.00024 0.00000 -0.00063 -0.00063 1.21321 D52 -2.94863 -0.00016 0.00000 -0.00040 -0.00040 -2.94903 D53 1.25870 -0.00018 0.00000 -0.00047 -0.00048 1.25823 D54 -1.83100 -0.00085 0.00000 -0.00220 -0.00220 -1.83320 D55 -2.95940 0.00043 0.00000 0.00113 0.00113 -2.95827 D56 0.23408 -0.00023 0.00000 -0.00060 -0.00059 0.23349 D57 -0.89114 0.00051 0.00000 0.00132 0.00132 -0.88982 D58 2.30234 -0.00016 0.00000 -0.00041 -0.00041 2.30194 D59 -3.09341 -0.00052 0.00000 -0.00135 -0.00136 -3.09476 D60 0.03820 -0.00017 0.00000 -0.00045 -0.00045 0.03775 D61 -0.00094 0.00005 0.00000 0.00012 0.00012 -0.00082 D62 3.13067 0.00039 0.00000 0.00102 0.00103 3.13169 D63 3.09426 0.00054 0.00000 0.00140 0.00140 3.09567 D64 -0.04742 0.00037 0.00000 0.00096 0.00096 -0.04646 D65 0.00290 -0.00006 0.00000 -0.00014 -0.00014 0.00276 D66 -3.13878 -0.00022 0.00000 -0.00058 -0.00059 -3.13937 D67 0.00378 -0.00013 0.00000 -0.00033 -0.00033 0.00345 D68 -3.13939 0.00001 0.00000 0.00003 0.00003 -3.13936 D69 -3.12795 -0.00048 0.00000 -0.00124 -0.00124 -3.12918 D70 0.01207 -0.00034 0.00000 -0.00087 -0.00087 0.01119 D71 -0.00849 0.00022 0.00000 0.00058 0.00058 -0.00791 D72 3.13885 0.00009 0.00000 0.00023 0.00023 3.13907 D73 3.13468 0.00008 0.00000 0.00022 0.00022 3.13490 D74 -0.00116 -0.00005 0.00000 -0.00013 -0.00013 -0.00130 D75 0.01042 -0.00023 0.00000 -0.00060 -0.00060 0.00982 D76 -3.13438 -0.00009 0.00000 -0.00023 -0.00023 -3.13462 D77 -3.13692 -0.00010 0.00000 -0.00025 -0.00025 -3.13717 D78 0.00147 0.00005 0.00000 0.00012 0.00012 0.00158 D79 -0.00774 0.00016 0.00000 0.00041 0.00041 -0.00733 D80 3.13395 0.00033 0.00000 0.00085 0.00085 3.13479 D81 3.13706 0.00001 0.00000 0.00004 0.00004 3.13710 D82 -0.00444 0.00018 0.00000 0.00047 0.00047 -0.00397 Item Value Threshold Converged? Maximum Force 0.019233 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.032146 0.001800 NO RMS Displacement 0.009272 0.001200 NO Predicted change in Energy=-4.572343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326117 0.685260 0.311854 2 6 0 0.443149 -0.175220 0.969776 3 6 0 1.533740 0.105355 1.990332 4 1 0 2.448388 0.391759 1.445258 5 6 0 1.883392 -1.214589 2.724912 6 1 0 2.172202 -1.992812 2.006402 7 1 0 2.714714 -1.084328 3.424690 8 1 0 1.025881 -1.598648 3.291003 9 14 0 1.145451 1.470233 3.292756 10 6 0 -0.401418 0.961928 4.259608 11 1 0 -0.721242 1.749784 4.951390 12 1 0 -1.225540 0.767389 3.563805 13 1 0 -0.248969 0.047273 4.843877 14 6 0 0.857971 3.188207 2.538645 15 1 0 0.836993 3.939097 3.337721 16 1 0 1.649558 3.477613 1.837259 17 1 0 -0.096666 3.247931 2.005917 18 6 0 2.636934 1.597374 4.459001 19 6 0 3.845020 2.171727 4.010991 20 6 0 4.975511 2.229206 4.827132 21 6 0 4.928258 1.705570 6.122483 22 6 0 3.741719 1.135410 6.593851 23 6 0 2.615975 1.080577 5.768289 24 1 0 1.706724 0.626489 6.155426 25 1 0 3.694132 0.731566 7.602422 26 1 0 5.807384 1.746124 6.760939 27 1 0 5.892168 2.680097 4.454429 28 1 0 3.911533 2.576134 3.002070 29 6 0 -1.364367 0.292159 -0.701354 30 1 0 -2.352669 0.694986 -0.440657 31 1 0 -1.120510 0.685196 -1.698337 32 1 0 -1.453907 -0.796803 -0.782289 33 1 0 -0.198460 1.755518 0.465995 34 1 0 0.276941 -1.236936 0.765816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571507 1.519751 0.000000 4 H 3.011416 2.137412 1.102595 0.000000 5 C 3.783412 2.497016 1.550521 2.130044 0.000000 6 H 4.035489 2.714380 2.193217 2.465226 1.097862 7 H 4.697642 3.465989 2.206224 2.483528 1.094419 8 H 3.989921 2.784567 2.203019 3.064640 1.096943 9 Si 3.415769 2.932061 1.926128 2.504796 2.841702 10 C 3.958154 3.581814 3.102928 4.045621 3.508969 11 H 4.776467 4.573259 4.069024 4.917698 4.530875 12 H 3.375040 3.225217 3.244647 4.257592 3.781195 13 H 4.577359 3.941724 3.365137 4.352588 3.260256 14 C 3.553224 3.734443 3.203324 3.397800 4.524466 15 H 4.593055 4.763390 4.122923 4.331469 5.294427 16 H 3.745315 3.943494 3.377717 3.211587 4.781147 17 H 3.080549 3.617037 3.540375 3.866440 4.934741 18 C 5.177882 4.486588 3.088282 3.251416 3.388514 19 C 5.769886 5.131265 3.700672 3.420797 4.119359 20 C 7.132936 6.418938 4.940037 4.604306 5.083331 21 C 7.900184 7.085476 5.581946 5.454566 5.416828 22 C 7.497561 6.650454 5.208510 5.360386 4.893318 23 C 6.211673 5.415157 4.049105 4.380771 3.881572 24 H 6.187344 5.397251 4.201132 4.773976 3.897333 25 H 8.325680 7.441985 6.046072 6.291106 5.554854 26 H 8.963033 8.124293 6.611720 6.432232 6.360270 27 H 7.733523 7.070180 5.630006 5.113826 5.850649 28 H 5.363800 4.871330 3.575229 3.055479 4.308103 29 C 1.503024 2.505641 3.959683 4.376639 4.955555 30 H 2.161776 3.250104 4.621855 5.167085 5.622411 31 H 2.161464 3.210012 4.581216 4.765011 5.674306 32 H 2.159993 2.656110 4.174608 4.647855 4.859277 33 H 1.088810 2.095998 2.836751 3.134422 4.272979 34 H 2.065091 1.093830 2.209237 2.798119 2.533622 6 7 8 9 10 6 H 0.000000 7 H 1.769521 0.000000 8 H 1.766244 1.770466 0.000000 9 Si 3.834268 3.000962 3.071210 0.000000 10 C 4.520061 3.820278 3.087382 1.893668 0.000000 11 H 5.572433 4.708375 4.125690 2.512719 1.096160 12 H 4.646383 4.355894 3.277416 2.487782 1.095977 13 H 4.251504 3.475346 2.597252 2.524916 1.095995 14 C 5.371540 4.742058 4.848527 1.898094 3.082871 15 H 6.224367 5.363599 5.541163 2.488465 3.353666 16 H 5.497938 4.946291 5.317027 2.530251 4.050055 17 H 5.710793 5.355860 5.138180 2.521710 3.224564 18 C 4.372718 2.875304 3.764873 1.897581 3.110487 19 C 4.915291 3.496174 4.762526 2.880213 4.422404 20 C 5.800043 4.249418 5.710668 4.195201 5.553327 21 C 6.181910 4.467819 5.844971 4.729944 5.694625 22 C 5.770083 4.003194 5.075397 4.213068 4.758610 23 C 4.877956 3.192024 3.980401 2.905605 3.375627 24 H 4.928673 3.376368 3.690488 3.036743 2.854979 25 H 6.407336 4.659418 5.580125 5.061089 5.291597 26 H 7.056898 5.357856 6.789014 5.817046 6.739498 27 H 6.455003 5.032641 6.583461 5.034339 6.526812 28 H 4.989178 3.874269 5.083234 2.993113 4.773742 29 C 5.006032 5.963040 5.022684 4.862094 5.097745 30 H 5.804034 6.617040 5.531785 5.174575 5.096187 31 H 5.633718 6.639696 5.892067 5.537317 6.007561 32 H 4.728203 5.929481 4.835702 5.338737 5.442572 33 H 4.694984 5.030425 4.553033 3.142939 3.881041 34 H 2.387974 3.610490 2.658631 3.803749 4.183510 11 12 13 14 15 11 H 0.000000 12 H 1.773361 0.000000 13 H 1.770069 1.763758 0.000000 14 C 3.222471 3.354449 4.050294 0.000000 15 H 3.134505 3.790104 4.312090 1.096722 0.000000 16 H 4.278306 4.311898 4.940789 1.096498 1.767658 17 H 3.363088 3.139182 4.280354 1.094851 1.767239 18 C 3.397502 4.050797 3.298390 3.063205 3.159228 19 C 4.681148 5.280410 4.686977 3.481882 3.553184 20 C 5.718242 6.495071 5.661829 4.807390 4.719047 21 C 5.769772 6.730249 5.584664 5.622219 5.429732 22 C 4.795118 5.830119 4.491330 5.382813 5.186567 23 C 3.500312 4.440167 3.182792 4.238312 4.152539 24 H 2.933685 3.915932 2.424951 4.512636 4.435004 25 H 5.249788 6.365131 4.860646 6.302439 6.053030 26 H 6.774765 7.787272 6.575761 6.663637 6.421240 27 H 6.696988 7.423842 6.693056 5.410318 5.327936 28 H 5.093654 5.475092 5.205495 3.148593 3.379812 29 C 5.872972 4.293798 5.661596 4.880929 5.870287 30 H 5.731345 4.160694 5.724629 5.039900 5.913911 31 H 6.746231 5.263832 6.630769 5.303910 6.307264 32 H 6.316405 4.624649 5.815332 5.679233 6.682175 33 H 4.515762 3.409944 4.699628 2.732127 3.753264 34 H 5.237929 3.755464 4.307709 4.802333 5.806865 16 17 18 19 20 16 H 0.000000 17 H 1.769321 0.000000 18 C 3.373980 4.026727 0.000000 19 C 3.354177 4.551421 1.410698 0.000000 20 C 4.643257 5.892711 2.450240 1.395493 0.000000 21 C 5.679187 6.676441 2.833557 2.418493 1.397985 22 C 5.699844 6.343902 2.447764 2.784922 2.416594 23 C 4.704545 5.119697 1.407748 2.406088 2.787927 24 H 5.174818 5.229015 2.164662 3.399805 3.875311 25 H 6.705085 7.212705 3.427592 3.872365 3.403981 26 H 6.672945 7.728096 3.920815 3.405029 2.159858 27 H 5.048302 6.494904 3.430577 2.155433 1.087414 28 H 2.699256 4.184411 2.169153 1.088986 2.140855 29 C 5.067091 4.203923 6.659074 7.271636 8.631939 30 H 5.380495 4.194377 7.051034 7.772341 9.154543 31 H 5.288791 4.619239 7.270713 7.711206 9.062405 32 H 5.896114 5.096672 7.066696 7.737334 9.053163 33 H 2.874221 2.146862 4.899854 5.393511 6.783353 34 H 5.025837 4.668133 5.219435 5.906042 7.112313 21 22 23 24 25 21 C 0.000000 22 C 1.398265 0.000000 23 C 2.421306 1.397089 0.000000 24 H 3.397615 2.142995 1.087570 0.000000 25 H 2.159159 1.087460 2.155985 2.460616 0.000000 26 H 1.087258 2.160522 3.407843 4.293674 2.490633 27 H 2.158988 3.404058 3.875323 4.962725 4.305577 28 H 3.395378 3.873682 3.401049 4.313462 4.961142 29 C 9.389336 8.944451 7.636820 7.520559 9.733149 30 H 9.854339 9.317717 7.961603 7.745428 10.062617 31 H 9.939517 9.623116 8.358718 8.347352 10.473159 32 H 9.729840 9.226886 7.937164 7.755465 9.956988 33 H 7.634238 7.311646 6.040771 6.105248 8.193250 34 H 7.680298 7.183224 5.988880 5.879160 7.892489 26 27 28 29 30 26 H 0.000000 27 H 2.489876 0.000000 28 H 4.290951 2.458265 0.000000 29 C 10.451499 9.216379 6.838641 0.000000 30 H 10.934090 9.791826 7.391300 1.098623 0.000000 31 H 10.985473 9.540116 7.140793 1.099054 1.760702 32 H 10.774651 9.668344 7.381465 1.095631 1.774801 33 H 8.700377 7.338814 4.898686 2.205326 2.566586 34 H 8.684811 7.776875 5.722814 2.680413 3.478900 31 32 33 34 31 H 0.000000 32 H 1.773872 0.000000 33 H 2.584589 3.106236 0.000000 34 H 3.423377 2.363510 3.044779 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638648 0.3039590 0.2989590 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8725406497 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 5.04D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001530 -0.000890 -0.000211 Rot= 1.000000 0.000065 -0.000025 0.000015 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936872496 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004299831 0.006742169 -0.006709766 2 6 0.003746257 -0.005761501 0.007124372 3 6 0.001202904 -0.005192976 -0.000619658 4 1 -0.000645018 0.003485967 0.000716089 5 6 0.000658633 0.000374109 0.000241180 6 1 -0.000075649 -0.000024590 0.000001158 7 1 0.000003422 -0.000020332 0.000009244 8 1 -0.000051175 -0.000035482 -0.000045831 9 14 -0.001386603 0.000232663 0.000129068 10 6 0.000259843 -0.000421667 0.000119504 11 1 0.000048282 0.000033403 -0.000009681 12 1 -0.000181994 0.000465063 0.000066927 13 1 0.000017577 0.000038185 0.000029797 14 6 0.000783289 0.000072486 -0.000154258 15 1 0.000038674 0.000014755 -0.000003497 16 1 0.000002281 -0.000051811 0.000004405 17 1 -0.000085376 0.000163240 0.000153797 18 6 0.002190405 -0.001282765 -0.000920798 19 6 -0.001117951 -0.000760487 0.000631423 20 6 -0.000402049 -0.000779649 0.001252696 21 6 -0.002180842 0.000268703 -0.000044919 22 6 0.001913305 0.000827290 -0.001168797 23 6 0.000346859 0.001053713 -0.000436289 24 1 -0.000009937 0.000193590 -0.000001830 25 1 0.000148940 -0.000045740 -0.000140449 26 1 -0.000173791 0.000015063 -0.000037684 27 1 0.000017996 -0.000216042 0.000021754 28 1 -0.000248764 0.000413382 0.000254622 29 6 -0.000479580 0.000298890 -0.000409293 30 1 -0.000038498 -0.000082855 -0.000024563 31 1 -0.000113797 0.000072123 0.000016751 32 1 0.000071352 0.000005686 -0.000014701 33 1 -0.000267069 0.000326247 -0.000182432 34 1 0.000307906 -0.000420830 0.000151658 ------------------------------------------------------------------- Cartesian Forces: Max 0.007124372 RMS 0.001650897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011348101 RMS 0.000972878 Search for a local minimum. Step number 17 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 6 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00930278 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01135 0.00000 0.05000 0.05000 2.56061 R2 2.84030 0.00061 0.00000 0.00267 0.00267 2.84297 R3 2.05755 0.00026 0.00000 0.00115 0.00115 2.05870 R4 2.87191 0.00059 0.00000 0.00259 0.00259 2.87451 R5 2.06704 0.00034 0.00000 0.00148 0.00148 2.06852 R6 2.08360 0.00001 0.00000 0.00006 0.00006 2.08366 R7 2.93006 -0.00002 0.00000 -0.00010 -0.00010 2.92996 R8 3.63985 0.00000 0.00000 -0.00002 -0.00002 3.63984 R9 2.07466 -0.00001 0.00000 -0.00002 -0.00002 2.07463 R10 2.06815 0.00001 0.00000 0.00003 0.00003 2.06818 R11 2.07292 0.00003 0.00000 0.00014 0.00014 2.07307 R12 3.57851 -0.00005 0.00000 -0.00021 -0.00021 3.57831 R13 3.58688 0.00007 0.00000 0.00031 0.00031 3.58719 R14 3.58591 0.00000 0.00000 -0.00002 -0.00002 3.58589 R15 2.07144 0.00001 0.00000 0.00003 0.00003 2.07147 R16 2.07110 0.00001 0.00000 0.00005 0.00005 2.07114 R17 2.07113 -0.00002 0.00000 -0.00007 -0.00007 2.07106 R18 2.07250 0.00000 0.00000 0.00002 0.00002 2.07252 R19 2.07208 -0.00001 0.00000 -0.00005 -0.00005 2.07203 R20 2.06897 0.00001 0.00000 0.00004 0.00004 2.06901 R21 2.66583 -0.00185 0.00000 -0.00817 -0.00817 2.65766 R22 2.66026 -0.00103 0.00000 -0.00455 -0.00455 2.65571 R23 2.63710 -0.00024 0.00000 -0.00106 -0.00106 2.63603 R24 2.05789 -0.00009 0.00000 -0.00042 -0.00042 2.05747 R25 2.64181 -0.00154 0.00000 -0.00678 -0.00678 2.63503 R26 2.05492 -0.00008 0.00000 -0.00035 -0.00035 2.05457 R27 2.64234 -0.00274 0.00000 -0.01207 -0.01207 2.63026 R28 2.05462 -0.00016 0.00000 -0.00071 -0.00071 2.05391 R29 2.64012 -0.00037 0.00000 -0.00164 -0.00164 2.63848 R30 2.05500 -0.00012 0.00000 -0.00054 -0.00054 2.05446 R31 2.05521 -0.00008 0.00000 -0.00033 -0.00033 2.05488 R32 2.07610 0.00000 0.00000 0.00000 0.00000 2.07609 R33 2.07691 -0.00002 0.00000 -0.00008 -0.00008 2.07683 R34 2.07044 -0.00001 0.00000 -0.00003 -0.00003 2.07042 A1 2.17052 0.00048 0.00000 0.00210 0.00210 2.17261 A2 2.09284 0.00015 0.00000 0.00067 0.00067 2.09350 A3 2.01918 -0.00062 0.00000 -0.00275 -0.00275 2.01643 A4 2.25041 0.00032 0.00000 0.00140 0.00140 2.25181 A5 2.03571 0.00028 0.00000 0.00121 0.00121 2.03692 A6 1.99704 -0.00060 0.00000 -0.00262 -0.00262 1.99442 A7 1.88733 0.00009 0.00000 0.00030 0.00030 1.88763 A8 1.89949 0.00050 0.00000 0.00105 0.00105 1.90054 A9 2.02666 0.00012 0.00000 0.00148 0.00148 2.02814 A10 1.84239 0.00089 0.00000 0.00069 0.00069 1.84308 A11 1.89382 -0.00154 0.00000 -0.00387 -0.00387 1.88996 A12 1.90534 0.00002 0.00000 0.00027 0.00027 1.90561 A13 1.93125 0.00001 0.00000 0.00002 0.00002 1.93128 A14 1.95293 0.00006 0.00000 0.00025 0.00025 1.95318 A15 1.94578 -0.00004 0.00000 -0.00019 -0.00019 1.94559 A16 1.87865 0.00000 0.00000 0.00002 0.00002 1.87867 A17 1.87047 -0.00004 0.00000 -0.00017 -0.00017 1.87030 A18 1.88126 0.00001 0.00000 0.00006 0.00006 1.88132 A19 1.89621 0.00055 0.00000 0.00241 0.00241 1.89863 A20 1.98586 -0.00018 0.00000 -0.00081 -0.00081 1.98505 A21 1.88033 -0.00025 0.00000 -0.00110 -0.00110 1.87923 A22 1.89872 0.00016 0.00000 0.00071 0.00071 1.89943 A23 1.92435 0.00008 0.00000 0.00033 0.00033 1.92469 A24 1.87819 -0.00036 0.00000 -0.00158 -0.00158 1.87661 A25 1.94725 -0.00019 0.00000 -0.00082 -0.00082 1.94643 A26 1.91531 0.00011 0.00000 0.00049 0.00049 1.91581 A27 1.96337 0.00007 0.00000 0.00030 0.00030 1.96367 A28 1.88478 -0.00014 0.00000 -0.00060 -0.00060 1.88418 A29 1.87965 0.00002 0.00000 0.00011 0.00011 1.87976 A30 1.87015 0.00012 0.00000 0.00052 0.00052 1.87068 A31 1.91041 -0.00002 0.00000 -0.00011 -0.00011 1.91030 A32 1.96458 -0.00008 0.00000 -0.00036 -0.00036 1.96422 A33 1.95492 0.00017 0.00000 0.00076 0.00076 1.95568 A34 1.87461 0.00002 0.00000 0.00008 0.00008 1.87468 A35 1.87601 -0.00011 0.00000 -0.00047 -0.00047 1.87554 A36 1.87950 0.00002 0.00000 0.00008 0.00008 1.87958 A37 2.10041 0.00014 0.00000 0.00061 0.00061 2.10102 A38 2.13567 0.00023 0.00000 0.00100 0.00100 2.13667 A39 2.04607 -0.00034 0.00000 -0.00150 -0.00150 2.04457 A40 2.12326 -0.00008 0.00000 -0.00036 -0.00036 2.12290 A41 2.09178 -0.00005 0.00000 -0.00023 -0.00023 2.09155 A42 2.06811 0.00014 0.00000 0.00061 0.00061 2.06872 A43 2.09335 0.00019 0.00000 0.00083 0.00083 2.09418 A44 2.09384 -0.00003 0.00000 -0.00012 -0.00012 2.09372 A45 2.09599 -0.00016 0.00000 -0.00071 -0.00071 2.09528 A46 2.08722 -0.00001 0.00000 -0.00002 -0.00002 2.08720 A47 2.09764 0.00005 0.00000 0.00024 0.00024 2.09787 A48 2.09831 -0.00005 0.00000 -0.00021 -0.00021 2.09810 A49 2.09505 0.00011 0.00000 0.00048 0.00048 2.09553 A50 2.09580 -0.00017 0.00000 -0.00075 -0.00075 2.09505 A51 2.09233 0.00006 0.00000 0.00027 0.00027 2.09260 A52 2.12138 0.00013 0.00000 0.00058 0.00058 2.12196 A53 2.09069 -0.00011 0.00000 -0.00048 -0.00048 2.09021 A54 2.07111 -0.00002 0.00000 -0.00010 -0.00010 2.07101 A55 1.94502 0.00009 0.00000 0.00040 0.00040 1.94542 A56 1.94412 0.00009 0.00000 0.00039 0.00039 1.94451 A57 1.94572 -0.00009 0.00000 -0.00040 -0.00040 1.94532 A58 1.85848 -0.00008 0.00000 -0.00037 -0.00037 1.85811 A59 1.88435 -0.00002 0.00000 -0.00009 -0.00009 1.88426 A60 1.88237 0.00001 0.00000 0.00004 0.00004 1.88242 D1 3.12130 -0.00040 0.00000 0.00059 0.00060 3.12189 D2 -0.02872 0.00042 0.00000 -0.00052 -0.00052 -0.02924 D3 0.02028 -0.00049 0.00000 0.00021 0.00021 0.02048 D4 -3.12974 0.00033 0.00000 -0.00091 -0.00091 -3.13065 D5 2.17187 -0.00014 0.00000 -0.00062 -0.00062 2.17125 D6 -2.03849 -0.00013 0.00000 -0.00056 -0.00056 -2.03905 D7 0.06511 -0.00012 0.00000 -0.00051 -0.00051 0.06461 D8 -1.00875 -0.00004 0.00000 -0.00018 -0.00018 -1.00893 D9 1.06407 -0.00003 0.00000 -0.00012 -0.00012 1.06396 D10 -3.11550 -0.00002 0.00000 -0.00007 -0.00007 -3.11557 D11 -1.39626 0.00208 0.00000 0.00000 0.00000 -1.39626 D12 2.89370 0.00074 0.00000 -0.00150 -0.00150 2.89220 D13 0.73623 0.00021 0.00000 -0.00381 -0.00381 0.73242 D14 1.75360 0.00127 0.00000 0.00108 0.00108 1.75468 D15 -0.23962 -0.00007 0.00000 -0.00043 -0.00043 -0.24004 D16 -2.39709 -0.00059 0.00000 -0.00274 -0.00274 -2.39983 D17 0.97713 0.00005 0.00000 -0.00072 -0.00072 0.97641 D18 3.07207 0.00010 0.00000 -0.00052 -0.00052 3.07155 D19 -1.10278 0.00012 0.00000 -0.00040 -0.00040 -1.10319 D20 -1.04523 -0.00075 0.00000 -0.00192 -0.00192 -1.04715 D21 1.04971 -0.00070 0.00000 -0.00172 -0.00172 1.04800 D22 -3.12514 -0.00067 0.00000 -0.00161 -0.00161 -3.12674 D23 -3.07794 0.00057 0.00000 0.00208 0.00208 -3.07585 D24 -0.98299 0.00062 0.00000 0.00229 0.00229 -0.98071 D25 1.12534 0.00064 0.00000 0.00240 0.00240 1.12774 D26 1.03596 0.00063 0.00000 0.00161 0.00161 1.03757 D27 -1.08186 0.00015 0.00000 -0.00050 -0.00050 -1.08236 D28 3.12063 0.00089 0.00000 0.00272 0.00272 3.12336 D29 -3.11817 -0.00038 0.00000 0.00000 -0.00001 -3.11817 D30 1.04720 -0.00086 0.00000 -0.00211 -0.00211 1.04508 D31 -1.03349 -0.00012 0.00000 0.00111 0.00111 -1.03238 D32 -1.11847 -0.00014 0.00000 -0.00112 -0.00112 -1.11959 D33 3.04689 -0.00062 0.00000 -0.00322 -0.00322 3.04367 D34 0.96620 0.00011 0.00000 0.00000 0.00000 0.96620 D35 -3.04830 -0.00010 0.00000 -0.00044 -0.00044 -3.04874 D36 -0.96003 -0.00031 0.00000 -0.00138 -0.00138 -0.96141 D37 1.12021 -0.00004 0.00000 -0.00019 -0.00019 1.12002 D38 -0.87788 0.00013 0.00000 0.00057 0.00057 -0.87731 D39 1.21039 -0.00009 0.00000 -0.00038 -0.00038 1.21001 D40 -2.99255 0.00018 0.00000 0.00081 0.00081 -2.99174 D41 1.17796 -0.00017 0.00000 -0.00074 -0.00074 1.17722 D42 -3.01696 -0.00038 0.00000 -0.00168 -0.00168 -3.01864 D43 -0.93672 -0.00011 0.00000 -0.00049 -0.00049 -0.93721 D44 -2.95200 0.00052 0.00000 0.00227 0.00227 -2.94973 D45 -0.86869 0.00047 0.00000 0.00206 0.00206 -0.86663 D46 1.25225 0.00056 0.00000 0.00245 0.00245 1.25470 D47 1.21476 -0.00018 0.00000 -0.00079 -0.00079 1.21398 D48 -2.98512 -0.00023 0.00000 -0.00100 -0.00100 -2.98611 D49 -0.86417 -0.00014 0.00000 -0.00060 -0.00060 -0.86478 D50 -0.87009 -0.00015 0.00000 -0.00068 -0.00067 -0.87077 D51 1.21321 -0.00020 0.00000 -0.00089 -0.00089 1.21232 D52 -2.94903 -0.00011 0.00000 -0.00049 -0.00049 -2.94952 D53 1.25823 -0.00016 0.00000 -0.00072 -0.00072 1.25751 D54 -1.83320 -0.00075 0.00000 -0.00330 -0.00330 -1.83651 D55 -2.95827 0.00039 0.00000 0.00173 0.00173 -2.95654 D56 0.23349 -0.00020 0.00000 -0.00086 -0.00086 0.23263 D57 -0.88982 0.00042 0.00000 0.00183 0.00183 -0.88799 D58 2.30194 -0.00017 0.00000 -0.00076 -0.00076 2.30118 D59 -3.09476 -0.00052 0.00000 -0.00229 -0.00229 -3.09705 D60 0.03775 -0.00019 0.00000 -0.00086 -0.00086 0.03689 D61 -0.00082 0.00005 0.00000 0.00024 0.00024 -0.00058 D62 3.13169 0.00038 0.00000 0.00167 0.00167 3.13336 D63 3.09567 0.00052 0.00000 0.00229 0.00229 3.09796 D64 -0.04646 0.00036 0.00000 0.00160 0.00159 -0.04487 D65 0.00276 -0.00006 0.00000 -0.00027 -0.00027 0.00249 D66 -3.13937 -0.00022 0.00000 -0.00097 -0.00097 -3.14034 D67 0.00345 -0.00013 0.00000 -0.00056 -0.00056 0.00289 D68 -3.13936 0.00000 0.00000 0.00001 0.00001 -3.13935 D69 -3.12918 -0.00045 0.00000 -0.00197 -0.00197 -3.13115 D70 0.01119 -0.00032 0.00000 -0.00140 -0.00140 0.00979 D71 -0.00791 0.00020 0.00000 0.00089 0.00089 -0.00701 D72 3.13907 0.00008 0.00000 0.00037 0.00037 3.13944 D73 3.13490 0.00007 0.00000 0.00032 0.00032 3.13523 D74 -0.00130 -0.00005 0.00000 -0.00020 -0.00020 -0.00150 D75 0.00982 -0.00021 0.00000 -0.00093 -0.00093 0.00888 D76 -3.13462 -0.00008 0.00000 -0.00036 -0.00036 -3.13498 D77 -3.13717 -0.00009 0.00000 -0.00041 -0.00041 -3.13757 D78 0.00158 0.00004 0.00000 0.00016 0.00016 0.00175 D79 -0.00733 0.00014 0.00000 0.00062 0.00062 -0.00671 D80 3.13479 0.00030 0.00000 0.00131 0.00131 3.13610 D81 3.13710 0.00001 0.00000 0.00006 0.00006 3.13715 D82 -0.00397 0.00017 0.00000 0.00074 0.00074 -0.00322 Item Value Threshold Converged? Maximum Force 0.011348 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.034561 0.001800 NO RMS Displacement 0.009305 0.001200 NO Predicted change in Energy=-6.248414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339036 0.693096 0.299242 2 6 0 0.447915 -0.181866 0.970968 3 6 0 1.536663 0.100468 1.995045 4 1 0 2.451615 0.390849 1.452524 5 6 0 1.888659 -1.218489 2.730164 6 1 0 2.180414 -1.996032 2.012126 7 1 0 2.718564 -1.086285 3.431284 8 1 0 1.031094 -1.604719 3.294840 9 14 0 1.146724 1.465781 3.296509 10 6 0 -0.399790 0.960667 4.265386 11 1 0 -0.717543 1.750486 4.955908 12 1 0 -1.225296 0.766684 3.571032 13 1 0 -0.248050 0.046974 4.851271 14 6 0 0.862004 3.183392 2.540111 15 1 0 0.842219 3.935262 3.338308 16 1 0 1.654356 3.470361 1.838630 17 1 0 -0.092459 3.244811 2.007221 18 6 0 2.639379 1.594657 4.461049 19 6 0 3.843381 2.167244 4.013381 20 6 0 4.972760 2.227777 4.829878 21 6 0 4.926024 1.709679 6.123604 22 6 0 3.745662 1.141728 6.594238 23 6 0 2.620347 1.083061 5.769822 24 1 0 1.711768 0.629810 6.159015 25 1 0 3.699243 0.741142 7.603855 26 1 0 5.804557 1.753224 6.762034 27 1 0 5.889087 2.678459 4.456649 28 1 0 3.909258 2.570070 3.004025 29 6 0 -1.375857 0.299235 -0.717223 30 1 0 -2.365784 0.698461 -0.457165 31 1 0 -1.132160 0.695171 -1.713049 32 1 0 -1.462011 -0.789804 -0.800578 33 1 0 -0.216507 1.764463 0.454117 34 1 0 0.286675 -1.245189 0.767192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.597152 1.521124 0.000000 4 H 3.034657 2.138857 1.102628 0.000000 5 C 3.811320 2.499020 1.550467 2.130552 0.000000 6 H 4.063620 2.716019 2.193176 2.466558 1.097849 7 H 4.724912 3.467993 2.206367 2.483683 1.094435 8 H 4.016319 2.786573 2.202891 3.065012 1.097019 9 Si 3.433385 2.934487 1.926120 2.501699 2.841921 10 C 3.975623 3.588477 3.105517 4.045663 3.513207 11 H 4.790186 4.579522 4.070713 4.915879 4.534428 12 H 3.390498 3.234148 3.248999 4.260164 3.787439 13 H 4.598556 3.948859 3.368395 4.354070 3.265887 14 C 3.558872 3.736127 3.202605 3.392345 4.524014 15 H 4.598144 4.765556 4.122166 4.325414 5.293962 16 H 3.749204 3.942981 3.375573 3.204386 4.778603 17 H 3.080462 3.620489 3.541338 3.863302 4.936449 18 C 5.196576 4.487673 3.087030 3.245864 3.387231 19 C 5.784510 5.128722 3.696781 3.413295 4.114702 20 C 7.148223 6.416525 4.936445 4.597500 5.079097 21 C 7.916912 7.083859 5.578739 5.448028 5.414350 22 C 7.517513 6.651932 5.207348 5.354961 4.893889 23 C 6.231955 5.417426 4.048309 4.375694 3.882270 24 H 6.208602 5.401108 4.201131 4.770276 3.899297 25 H 8.346698 7.444344 6.045325 6.286346 5.556188 26 H 8.979715 8.122477 6.608381 6.425666 6.357775 27 H 7.746948 7.066667 5.625755 5.106284 5.845543 28 H 5.374651 4.866967 3.570179 3.046454 4.302441 29 C 1.504435 2.531321 3.984805 4.400651 4.984478 30 H 2.163305 3.275888 4.647582 5.191230 5.651022 31 H 2.162953 3.235704 4.607195 4.791336 5.703471 32 H 2.160942 2.675029 4.195252 4.667642 4.886400 33 H 1.089417 2.120564 2.866521 3.162674 4.302339 34 H 2.089842 1.094614 2.209273 2.798797 2.533836 6 7 8 9 10 6 H 0.000000 7 H 1.769535 0.000000 8 H 1.766187 1.770577 0.000000 9 Si 3.834358 3.000314 3.072677 0.000000 10 C 4.525119 3.822285 3.093638 1.893560 0.000000 11 H 5.576774 4.709414 4.132104 2.512002 1.096176 12 H 4.654208 4.359708 3.284987 2.488088 1.096001 13 H 4.258175 3.478712 2.605145 2.525013 1.095957 14 C 5.370606 4.740374 4.850177 1.898260 3.083700 15 H 6.223326 5.361460 5.543371 2.488536 3.354143 16 H 5.494387 4.942885 5.316525 2.530107 4.050583 17 H 5.712479 5.356137 5.141817 2.522457 3.226620 18 C 4.370460 2.873001 3.765983 1.897572 3.110751 19 C 4.909516 3.491347 4.759513 2.877137 4.418578 20 C 5.794609 4.245054 5.707986 4.191708 5.548740 21 C 6.178586 4.465298 5.844452 4.725999 5.690192 22 C 5.769861 4.002906 5.079161 4.211236 4.758267 23 C 4.877975 3.191312 3.984398 2.904362 3.376320 24 H 4.930655 3.376260 3.695935 3.035138 2.855516 25 H 6.408307 4.659568 5.584773 5.059020 5.291090 26 H 7.053578 5.355377 6.788458 5.812736 6.734636 27 H 6.448319 5.027613 6.579932 5.030558 6.522067 28 H 4.982173 3.869010 5.079101 2.989413 4.769601 29 C 5.036333 5.991164 5.051247 4.882037 5.120213 30 H 5.833147 6.644994 5.560662 5.197746 5.122146 31 H 5.665037 6.668269 5.920145 5.557232 6.028975 32 H 4.757473 5.955985 4.863343 5.355304 5.464106 33 H 4.723764 5.060131 4.580132 3.166513 3.899417 34 H 2.387441 3.610640 2.659403 3.806112 4.192183 11 12 13 14 15 11 H 0.000000 12 H 1.773010 0.000000 13 H 1.770120 1.764089 0.000000 14 C 3.222462 3.355607 4.051024 0.000000 15 H 3.134124 3.790602 4.312369 1.096731 0.000000 16 H 4.278001 4.313175 4.941127 1.096471 1.767692 17 H 3.364297 3.141646 4.282406 1.094872 1.766958 18 C 3.396776 4.051343 3.299218 3.061559 3.157335 19 C 4.675903 5.277190 4.683739 3.477312 3.548041 20 C 5.711675 6.491178 5.658022 4.801516 4.711864 21 C 5.763247 6.726337 5.581617 5.615115 5.421122 22 C 4.793215 5.830168 4.492900 5.377716 5.180241 23 C 3.499917 4.441143 3.185108 4.234878 4.148379 24 H 2.933416 3.916981 2.427092 4.509916 4.431537 25 H 5.247703 6.365171 4.862068 6.297302 6.046476 26 H 6.767561 7.782968 6.572393 6.655738 6.411551 27 H 6.690138 7.419815 6.689162 5.403669 5.319880 28 H 5.088108 5.471503 5.202070 3.142791 3.373755 29 C 5.892701 4.316283 5.687153 4.892505 5.881147 30 H 5.755417 4.187092 5.752281 5.057387 5.930749 31 H 6.764657 5.285385 6.655232 5.315760 6.317640 32 H 6.335964 4.646467 5.841002 5.687490 6.690748 33 H 4.529609 3.424672 4.720777 2.743705 3.761892 34 H 5.246700 3.767653 4.316865 4.804850 5.810021 16 17 18 19 20 16 H 0.000000 17 H 1.769367 0.000000 18 C 3.371293 4.025819 0.000000 19 C 3.349550 4.547161 1.406373 0.000000 20 C 4.637174 5.887122 2.445720 1.394929 0.000000 21 C 5.671403 6.669814 2.829499 2.415476 1.394395 22 C 5.693145 6.339942 2.445303 2.778859 2.407954 23 C 4.699639 5.117583 1.405340 2.399239 2.779877 24 H 5.170856 5.227893 2.162055 3.392819 3.867063 25 H 6.698359 7.208861 3.424767 3.866011 3.395125 26 H 6.664280 7.720614 3.916380 3.401869 2.156458 27 H 5.041237 6.488401 3.425675 2.154701 1.087230 28 H 2.693186 4.178831 2.164935 1.088765 2.140547 29 C 5.076477 4.212615 6.679426 7.287559 8.648384 30 H 5.395891 4.210120 7.074154 7.790818 9.173106 31 H 5.299130 4.628396 7.290615 7.727549 9.079032 32 H 5.901370 5.102698 7.084615 7.750195 9.067200 33 H 2.885670 2.149174 4.923456 5.414175 6.803708 34 H 5.025430 4.673491 5.219628 5.901916 7.108187 21 22 23 24 25 21 C 0.000000 22 C 1.391876 0.000000 23 C 2.415359 1.396222 0.000000 24 H 3.390990 2.142010 1.087393 0.000000 25 H 2.152718 1.087174 2.155133 2.459678 0.000000 26 H 1.086880 2.154329 3.401881 4.286795 2.483006 27 H 2.155172 3.394864 3.867089 4.954292 4.295756 28 H 3.392029 3.867371 3.394425 4.306685 4.954545 29 C 9.407442 8.966449 7.659359 7.544889 9.756651 30 H 9.874186 9.341764 7.986539 7.772064 10.087934 31 H 9.957106 9.643837 8.380044 8.370280 10.495202 32 H 9.746728 9.248458 7.958859 7.779724 9.980823 33 H 7.654522 7.334008 6.063726 6.127931 8.215779 34 H 7.677627 7.184458 5.991084 5.883729 7.895004 26 27 28 29 30 26 H 0.000000 27 H 2.485559 0.000000 28 H 4.287427 2.457964 0.000000 29 C 10.469561 9.230875 6.851044 0.000000 30 H 10.953714 9.808611 7.406680 1.098621 0.000000 31 H 11.002934 9.554921 7.154154 1.099011 1.760422 32 H 10.791807 9.680182 7.390148 1.095617 1.774731 33 H 8.720273 7.357576 4.916601 2.205226 2.566357 34 H 8.681915 7.771366 5.716881 2.711594 3.508898 31 32 33 34 31 H 0.000000 32 H 1.773854 0.000000 33 H 2.584263 3.106417 0.000000 34 H 3.453937 2.392317 3.067445 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642895 0.3031908 0.2981850 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2504612937 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.93D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000005 -0.000747 0.000765 Rot= 1.000000 -0.000046 -0.000018 -0.000021 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936687670 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011403233 -0.011098773 0.006909650 2 6 -0.012049616 0.012112135 -0.006401867 3 6 0.000260912 -0.004502460 -0.001471360 4 1 -0.000639327 0.003371536 0.000609517 5 6 0.000345774 0.000219840 0.000037241 6 1 -0.000045441 -0.000048622 -0.000004597 7 1 -0.000012564 0.000057769 -0.000047701 8 1 -0.000008713 0.000001674 -0.000049056 9 14 -0.001575533 0.000385927 -0.000005299 10 6 0.000208860 -0.000363716 0.000075261 11 1 0.000075672 0.000020035 0.000027915 12 1 -0.000108459 0.000414361 0.000037109 13 1 0.000012736 0.000014135 0.000031731 14 6 0.000694468 0.000021160 -0.000144782 15 1 0.000067623 0.000006869 0.000003401 16 1 0.000003357 -0.000040724 -0.000008114 17 1 -0.000071845 0.000076515 0.000117981 18 6 -0.000420338 -0.001895349 -0.001309678 19 6 0.001180370 0.000654548 -0.000960075 20 6 0.000681376 0.000699202 -0.001504165 21 6 0.001971887 0.001181779 0.000784901 22 6 -0.001879130 -0.001318028 0.001320331 23 6 -0.001022214 0.000042052 0.000952947 24 1 -0.000111498 0.000063511 0.000129502 25 1 -0.000100490 -0.000200778 0.000082065 26 1 0.000174691 0.000078032 0.000084125 27 1 0.000103911 -0.000103239 -0.000157643 28 1 -0.000017524 0.000486533 0.000067924 29 6 0.000797136 -0.000583571 0.000765259 30 1 0.000021694 -0.000020003 0.000151939 31 1 0.000044577 0.000120613 0.000020008 32 1 -0.000003878 0.000003380 -0.000097667 33 1 0.000400930 -0.000570525 0.000360334 34 1 -0.000382638 0.000714181 -0.000407138 ------------------------------------------------------------------- Cartesian Forces: Max 0.012112135 RMS 0.002623423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019233301 RMS 0.001535988 Search for a local minimum. Step number 18 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00853085 RMS(Int)= 0.00001200 Iteration 2 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01923 0.00000 -0.05000 -0.05000 2.51061 R2 2.84297 -0.00103 0.00000 -0.00268 -0.00268 2.84029 R3 2.05870 -0.00047 0.00000 -0.00122 -0.00122 2.05748 R4 2.87451 -0.00116 0.00000 -0.00302 -0.00302 2.87149 R5 2.06852 -0.00056 0.00000 -0.00145 -0.00145 2.06707 R6 2.08366 0.00006 0.00000 0.00014 0.00014 2.08381 R7 2.92996 -0.00016 0.00000 -0.00040 -0.00040 2.92955 R8 3.63984 -0.00007 0.00000 -0.00018 -0.00018 3.63965 R9 2.07463 0.00002 0.00000 0.00006 0.00006 2.07469 R10 2.06818 -0.00003 0.00000 -0.00008 -0.00008 2.06810 R11 2.07307 -0.00002 0.00000 -0.00004 -0.00004 2.07302 R12 3.57831 -0.00009 0.00000 -0.00024 -0.00024 3.57807 R13 3.58719 -0.00003 0.00000 -0.00008 -0.00008 3.58711 R14 3.58589 0.00011 0.00000 0.00028 0.00028 3.58617 R15 2.07147 0.00001 0.00000 0.00003 0.00003 2.07151 R16 2.07114 -0.00002 0.00000 -0.00004 -0.00004 2.07110 R17 2.07106 0.00000 0.00000 0.00001 0.00001 2.07107 R18 2.07252 0.00000 0.00000 0.00001 0.00001 2.07253 R19 2.07203 0.00000 0.00000 0.00000 0.00000 2.07203 R20 2.06901 0.00001 0.00000 0.00003 0.00003 2.06903 R21 2.65766 0.00216 0.00000 0.00560 0.00560 2.66326 R22 2.65571 0.00129 0.00000 0.00337 0.00337 2.65907 R23 2.63603 0.00049 0.00000 0.00127 0.00127 2.63730 R24 2.05747 0.00012 0.00000 0.00031 0.00031 2.05778 R25 2.63503 0.00189 0.00000 0.00490 0.00490 2.63993 R26 2.05457 0.00010 0.00000 0.00026 0.00026 2.05483 R27 2.63026 0.00312 0.00000 0.00812 0.00812 2.63838 R28 2.05391 0.00019 0.00000 0.00050 0.00050 2.05441 R29 2.63848 0.00065 0.00000 0.00170 0.00170 2.64018 R30 2.05446 0.00015 0.00000 0.00039 0.00039 2.05486 R31 2.05488 0.00011 0.00000 0.00029 0.00029 2.05516 R32 2.07609 0.00001 0.00000 0.00003 0.00003 2.07612 R33 2.07683 0.00003 0.00000 0.00008 0.00008 2.07691 R34 2.07042 0.00001 0.00000 0.00002 0.00002 2.07044 A1 2.17261 -0.00082 0.00000 -0.00214 -0.00214 2.17048 A2 2.09350 -0.00024 0.00000 -0.00061 -0.00061 2.09289 A3 2.01643 0.00106 0.00000 0.00276 0.00276 2.01918 A4 2.25181 -0.00043 0.00000 -0.00113 -0.00113 2.25068 A5 2.03692 -0.00051 0.00000 -0.00134 -0.00134 2.03558 A6 1.99442 0.00095 0.00000 0.00247 0.00247 1.99689 A7 1.88763 0.00017 0.00000 0.00040 0.00040 1.88803 A8 1.90054 0.00032 0.00000 0.00017 0.00017 1.90071 A9 2.02814 -0.00011 0.00000 0.00026 0.00026 2.02839 A10 1.84308 0.00084 0.00000 0.00035 0.00035 1.84342 A11 1.88996 -0.00147 0.00000 -0.00215 -0.00215 1.88781 A12 1.90561 0.00033 0.00000 0.00096 0.00096 1.90658 A13 1.93128 0.00005 0.00000 0.00014 0.00014 1.93142 A14 1.95318 -0.00009 0.00000 -0.00022 -0.00022 1.95295 A15 1.94559 -0.00003 0.00000 -0.00007 -0.00007 1.94552 A16 1.87867 0.00003 0.00000 0.00009 0.00009 1.87875 A17 1.87030 -0.00003 0.00000 -0.00008 -0.00008 1.87022 A18 1.88132 0.00006 0.00000 0.00016 0.00016 1.88147 A19 1.89863 0.00050 0.00000 0.00130 0.00130 1.89993 A20 1.98505 -0.00025 0.00000 -0.00064 -0.00064 1.98441 A21 1.87923 -0.00021 0.00000 -0.00054 -0.00054 1.87869 A22 1.89943 0.00019 0.00000 0.00048 0.00048 1.89991 A23 1.92469 0.00004 0.00000 0.00011 0.00011 1.92480 A24 1.87661 -0.00029 0.00000 -0.00075 -0.00075 1.87587 A25 1.94643 -0.00016 0.00000 -0.00043 -0.00043 1.94601 A26 1.91581 0.00003 0.00000 0.00009 0.00009 1.91590 A27 1.96367 0.00007 0.00000 0.00018 0.00018 1.96385 A28 1.88418 -0.00007 0.00000 -0.00019 -0.00019 1.88399 A29 1.87976 0.00001 0.00000 0.00003 0.00003 1.87979 A30 1.87068 0.00012 0.00000 0.00032 0.00032 1.87100 A31 1.91030 -0.00002 0.00000 -0.00006 -0.00006 1.91024 A32 1.96422 -0.00005 0.00000 -0.00014 -0.00014 1.96408 A33 1.95568 0.00007 0.00000 0.00017 0.00017 1.95586 A34 1.87468 0.00001 0.00000 0.00003 0.00003 1.87471 A35 1.87554 -0.00004 0.00000 -0.00010 -0.00010 1.87544 A36 1.87958 0.00003 0.00000 0.00009 0.00009 1.87967 A37 2.10102 -0.00014 0.00000 -0.00036 -0.00036 2.10066 A38 2.13667 -0.00021 0.00000 -0.00055 -0.00055 2.13612 A39 2.04457 0.00037 0.00000 0.00096 0.00096 2.04553 A40 2.12290 0.00009 0.00000 0.00023 0.00023 2.12313 A41 2.09155 0.00008 0.00000 0.00020 0.00020 2.09175 A42 2.06872 -0.00016 0.00000 -0.00042 -0.00042 2.06829 A43 2.09418 -0.00020 0.00000 -0.00051 -0.00051 2.09367 A44 2.09372 0.00002 0.00000 0.00006 0.00006 2.09378 A45 2.09528 0.00017 0.00000 0.00045 0.00045 2.09574 A46 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 A47 2.09787 -0.00007 0.00000 -0.00017 -0.00017 2.09770 A48 2.09810 0.00007 0.00000 0.00018 0.00018 2.09829 A49 2.09553 -0.00013 0.00000 -0.00033 -0.00033 2.09521 A50 2.09505 0.00020 0.00000 0.00052 0.00052 2.09557 A51 2.09260 -0.00007 0.00000 -0.00019 -0.00019 2.09241 A52 2.12196 -0.00013 0.00000 -0.00034 -0.00034 2.12162 A53 2.09021 0.00012 0.00000 0.00030 0.00030 2.09052 A54 2.07101 0.00001 0.00000 0.00004 0.00004 2.07105 A55 1.94542 -0.00019 0.00000 -0.00049 -0.00049 1.94493 A56 1.94451 -0.00012 0.00000 -0.00031 -0.00031 1.94420 A57 1.94532 0.00016 0.00000 0.00043 0.00043 1.94574 A58 1.85811 0.00011 0.00000 0.00030 0.00030 1.85841 A59 1.88426 0.00002 0.00000 0.00005 0.00005 1.88431 A60 1.88242 0.00002 0.00000 0.00005 0.00005 1.88247 D1 3.12189 -0.00038 0.00000 0.00037 0.00037 3.12226 D2 -0.02924 0.00041 0.00000 -0.00028 -0.00028 -0.02952 D3 0.02048 -0.00046 0.00000 0.00015 0.00015 0.02063 D4 -3.13065 0.00033 0.00000 -0.00050 -0.00050 -3.13115 D5 2.17125 -0.00008 0.00000 -0.00021 -0.00021 2.17104 D6 -2.03905 -0.00014 0.00000 -0.00037 -0.00037 -2.03942 D7 0.06461 -0.00009 0.00000 -0.00023 -0.00023 0.06438 D8 -1.00893 -0.00003 0.00000 -0.00007 -0.00007 -1.00899 D9 1.06396 -0.00009 0.00000 -0.00022 -0.00022 1.06373 D10 -3.11557 -0.00003 0.00000 -0.00008 -0.00008 -3.11565 D11 -1.39626 0.00201 0.00000 0.00000 0.00000 -1.39626 D12 2.89220 0.00077 0.00000 -0.00071 -0.00071 2.89149 D13 0.73242 0.00014 0.00000 -0.00232 -0.00232 0.73009 D14 1.75468 0.00125 0.00000 0.00065 0.00065 1.75532 D15 -0.24004 0.00001 0.00000 -0.00006 -0.00006 -0.24010 D16 -2.39983 -0.00062 0.00000 -0.00168 -0.00168 -2.40151 D17 0.97641 0.00013 0.00000 -0.00019 -0.00019 0.97622 D18 3.07155 0.00016 0.00000 -0.00013 -0.00013 3.07142 D19 -1.10319 0.00016 0.00000 -0.00013 -0.00013 -1.10332 D20 -1.04715 -0.00065 0.00000 -0.00092 -0.00092 -1.04807 D21 1.04800 -0.00063 0.00000 -0.00086 -0.00086 1.04714 D22 -3.12674 -0.00063 0.00000 -0.00086 -0.00086 -3.12761 D23 -3.07585 0.00045 0.00000 0.00093 0.00093 -3.07492 D24 -0.98071 0.00048 0.00000 0.00099 0.00099 -0.97971 D25 1.12774 0.00047 0.00000 0.00099 0.00099 1.12873 D26 1.03757 0.00059 0.00000 0.00086 0.00086 1.03842 D27 -1.08236 0.00015 0.00000 -0.00028 -0.00028 -1.08264 D28 3.12336 0.00080 0.00000 0.00141 0.00141 3.12477 D29 -3.11817 -0.00041 0.00000 -0.00012 -0.00012 -3.11829 D30 1.04508 -0.00085 0.00000 -0.00125 -0.00125 1.04383 D31 -1.03238 -0.00020 0.00000 0.00043 0.00043 -1.03195 D32 -1.11959 -0.00003 0.00000 -0.00035 -0.00035 -1.11994 D33 3.04367 -0.00046 0.00000 -0.00149 -0.00149 3.04218 D34 0.96620 0.00018 0.00000 0.00020 0.00020 0.96640 D35 -3.04874 -0.00008 0.00000 -0.00021 -0.00021 -3.04894 D36 -0.96141 -0.00025 0.00000 -0.00065 -0.00065 -0.96206 D37 1.12002 -0.00003 0.00000 -0.00007 -0.00007 1.11995 D38 -0.87731 0.00006 0.00000 0.00016 0.00016 -0.87716 D39 1.21001 -0.00011 0.00000 -0.00029 -0.00029 1.20972 D40 -2.99174 0.00011 0.00000 0.00029 0.00029 -2.99145 D41 1.17722 -0.00015 0.00000 -0.00040 -0.00040 1.17682 D42 -3.01864 -0.00032 0.00000 -0.00084 -0.00084 -3.01948 D43 -0.93721 -0.00010 0.00000 -0.00026 -0.00026 -0.93747 D44 -2.94973 0.00046 0.00000 0.00120 0.00120 -2.94852 D45 -0.86663 0.00043 0.00000 0.00111 0.00111 -0.86553 D46 1.25470 0.00048 0.00000 0.00125 0.00125 1.25596 D47 1.21398 -0.00015 0.00000 -0.00039 -0.00039 1.21359 D48 -2.98611 -0.00018 0.00000 -0.00048 -0.00048 -2.98659 D49 -0.86478 -0.00013 0.00000 -0.00033 -0.00033 -0.86511 D50 -0.87077 -0.00014 0.00000 -0.00036 -0.00036 -0.87113 D51 1.21232 -0.00018 0.00000 -0.00046 -0.00046 1.21187 D52 -2.94952 -0.00012 0.00000 -0.00031 -0.00031 -2.94984 D53 1.25751 -0.00016 0.00000 -0.00041 -0.00041 1.25711 D54 -1.83651 -0.00073 0.00000 -0.00189 -0.00189 -1.83840 D55 -2.95654 0.00035 0.00000 0.00091 0.00091 -2.95563 D56 0.23263 -0.00022 0.00000 -0.00058 -0.00058 0.23204 D57 -0.88799 0.00043 0.00000 0.00111 0.00111 -0.88688 D58 2.30118 -0.00015 0.00000 -0.00038 -0.00038 2.30080 D59 -3.09705 -0.00048 0.00000 -0.00125 -0.00125 -3.09830 D60 0.03689 -0.00019 0.00000 -0.00050 -0.00050 0.03639 D61 -0.00058 0.00005 0.00000 0.00012 0.00012 -0.00046 D62 3.13336 0.00034 0.00000 0.00088 0.00088 3.13423 D63 3.09796 0.00049 0.00000 0.00127 0.00127 3.09923 D64 -0.04487 0.00035 0.00000 0.00092 0.00092 -0.04395 D65 0.00249 -0.00005 0.00000 -0.00014 -0.00014 0.00235 D66 -3.14034 -0.00019 0.00000 -0.00050 -0.00050 -3.14084 D67 0.00289 -0.00011 0.00000 -0.00029 -0.00029 0.00260 D68 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13935 D69 -3.13115 -0.00040 0.00000 -0.00103 -0.00103 -3.13218 D70 0.00979 -0.00029 0.00000 -0.00075 -0.00075 0.00905 D71 -0.00701 0.00018 0.00000 0.00047 0.00047 -0.00655 D72 3.13944 0.00007 0.00000 0.00019 0.00019 3.13964 D73 3.13523 0.00007 0.00000 0.00018 0.00018 3.13541 D74 -0.00150 -0.00004 0.00000 -0.00010 -0.00010 -0.00159 D75 0.00888 -0.00019 0.00000 -0.00048 -0.00048 0.00840 D76 -3.13498 -0.00007 0.00000 -0.00019 -0.00019 -3.13517 D77 -3.13757 -0.00008 0.00000 -0.00021 -0.00021 -3.13778 D78 0.00175 0.00003 0.00000 0.00008 0.00008 0.00183 D79 -0.00671 0.00013 0.00000 0.00033 0.00033 -0.00638 D80 3.13610 0.00026 0.00000 0.00068 0.00068 3.13678 D81 3.13715 0.00001 0.00000 0.00004 0.00004 3.13719 D82 -0.00322 0.00015 0.00000 0.00039 0.00039 -0.00283 Item Value Threshold Converged? Maximum Force 0.019233 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.032893 0.001800 NO RMS Displacement 0.008526 0.001200 NO Predicted change in Energy=-3.864960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327108 0.685074 0.312081 2 6 0 0.444214 -0.175603 0.967335 3 6 0 1.531449 0.103781 1.991453 4 1 0 2.446598 0.396568 1.450404 5 6 0 1.883540 -1.216831 2.723096 6 1 0 2.175553 -1.992583 2.003179 7 1 0 2.713276 -1.086053 3.424613 8 1 0 1.025931 -1.604637 3.286581 9 14 0 1.142449 1.467245 3.294990 10 6 0 -0.403900 0.963555 4.264622 11 1 0 -0.719546 1.753473 4.956025 12 1 0 -1.230444 0.771882 3.570897 13 1 0 -0.253176 0.049167 4.849698 14 6 0 0.860604 3.186047 2.540328 15 1 0 0.842452 3.937151 3.339291 16 1 0 1.653366 3.472150 1.838956 17 1 0 -0.093917 3.249899 2.007800 18 6 0 2.636362 1.593542 4.458440 19 6 0 3.842700 2.167145 4.009038 20 6 0 4.973380 2.227517 4.824896 21 6 0 4.926899 1.708508 6.121063 22 6 0 3.742997 1.138870 6.593490 23 6 0 2.616795 1.080907 5.768712 24 1 0 1.707801 0.628283 6.158091 25 1 0 3.696340 0.737938 7.603183 26 1 0 5.806000 1.751911 6.759174 27 1 0 5.889566 2.678149 4.450856 28 1 0 3.907944 2.570836 2.999810 29 6 0 -1.362463 0.292763 -0.704380 30 1 0 -2.352710 0.690277 -0.442862 31 1 0 -1.119099 0.691791 -1.699101 32 1 0 -1.447518 -0.796136 -0.790785 33 1 0 -0.203871 1.755036 0.471523 34 1 0 0.281412 -1.236995 0.758918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571464 1.519524 0.000000 4 H 3.012052 2.137821 1.102704 0.000000 5 C 3.783808 2.497701 1.550253 2.130689 0.000000 6 H 4.036455 2.715128 2.193114 2.467198 1.097881 7 H 4.697731 3.466378 2.205984 2.483301 1.094391 8 H 3.990130 2.785576 2.202634 3.065071 1.096997 9 Si 3.416012 2.933336 1.926022 2.499930 2.842629 10 C 3.963084 3.590137 3.106780 4.045570 3.516073 11 H 4.781391 4.580974 4.071504 4.914777 4.537040 12 H 3.382814 3.237397 3.251008 4.261219 3.790863 13 H 4.582555 3.950901 3.370079 4.354844 3.269671 14 C 3.553956 3.734752 3.201820 3.388879 4.523840 15 H 4.594330 4.764401 4.121420 4.321678 5.294061 16 H 3.744519 3.940543 3.374023 3.199905 4.777157 17 H 3.083532 3.620251 3.541206 3.860881 4.936969 18 C 5.176848 4.485889 3.086461 3.242998 3.387677 19 C 5.766397 5.127391 3.697297 3.410375 4.116218 20 C 7.130203 6.416315 4.938171 4.596107 5.082145 21 C 7.899131 7.085566 5.581926 5.448682 5.419024 22 C 7.498519 6.653077 5.209712 5.355651 4.897638 23 C 6.212734 5.417762 4.049745 4.375508 3.884976 24 H 6.190308 5.402484 4.203221 4.770936 3.903142 25 H 8.327730 7.446164 6.048174 6.287693 5.560810 26 H 8.962040 8.124620 6.612055 6.426941 6.363100 27 H 7.729737 7.066164 5.627540 5.105130 5.848441 28 H 5.358699 4.865317 3.570836 3.043622 4.303626 29 C 1.503017 2.505610 3.959540 4.377535 4.956108 30 H 2.161719 3.249798 4.621316 5.167599 5.621936 31 H 2.161515 3.210327 4.581632 4.766626 5.675782 32 H 2.160004 2.656068 4.174320 4.648614 4.860071 33 H 1.088773 2.095999 2.836929 3.135064 4.273038 34 H 2.065021 1.093844 2.208941 2.799055 2.534801 6 7 8 9 10 6 H 0.000000 7 H 1.769581 0.000000 8 H 1.766141 1.770626 0.000000 9 Si 3.834903 3.000604 3.074102 0.000000 10 C 4.528405 3.824042 3.097836 1.893433 0.000000 11 H 5.579770 4.710880 4.136500 2.511571 1.096194 12 H 4.658414 4.361908 3.289362 2.488027 1.095978 13 H 4.262645 3.481298 2.610463 2.525041 1.095963 14 C 5.369899 4.739745 4.851275 1.898218 3.084094 15 H 6.222868 5.360955 5.545075 2.488453 3.354386 16 H 5.492081 4.941146 5.316301 2.529964 4.050834 17 H 5.712629 5.356134 5.143526 2.522562 3.227492 18 C 4.370462 2.873141 3.767637 1.897720 3.110891 19 C 4.909805 3.492914 4.762612 2.879424 4.421263 20 C 5.796478 4.248365 5.712632 4.194598 5.552175 21 C 6.182632 4.469959 5.850536 4.729371 5.693746 22 C 5.773546 4.006543 5.083791 4.213167 4.759319 23 C 4.880602 3.193716 3.987978 2.905555 3.376486 24 H 4.934676 3.379620 3.700871 3.036581 2.856031 25 H 6.413157 4.664097 5.590330 5.061103 5.292340 26 H 7.058390 5.360809 6.795173 5.816382 6.738483 27 H 6.449864 5.031024 6.584279 5.033630 6.525506 28 H 4.981891 3.870467 5.081615 2.992157 4.772327 29 C 5.007119 5.963335 5.023178 4.863019 5.104879 30 H 5.803966 6.616414 5.530876 5.176037 5.102250 31 H 5.636263 6.640803 5.893365 5.536865 6.012600 32 H 4.729098 5.930079 4.836997 5.340823 5.453696 33 H 4.695985 5.030136 4.552402 3.141237 3.879956 34 H 2.388905 3.611464 2.660554 3.806043 4.195478 11 12 13 14 15 11 H 0.000000 12 H 1.772885 0.000000 13 H 1.770159 1.764285 0.000000 14 C 3.222536 3.356001 4.051384 0.000000 15 H 3.134026 3.790708 4.312557 1.096736 0.000000 16 H 4.277930 4.313633 4.941284 1.096471 1.767713 17 H 3.364927 3.142536 4.283274 1.094885 1.766910 18 C 3.396363 4.051548 3.299637 3.060807 3.156439 19 C 4.677820 5.279727 4.687083 3.476804 3.547248 20 C 5.714132 6.494522 5.662394 4.801349 4.711097 21 C 5.765559 6.730043 5.585961 5.616007 5.421052 22 C 4.793049 5.831455 4.494182 5.378406 5.180092 23 C 3.499139 4.441524 3.185249 4.235361 4.148314 24 H 2.933092 3.917586 2.427489 4.510888 4.432051 25 H 5.247742 6.366607 4.863616 6.298185 6.046521 26 H 6.770088 7.786983 6.577161 6.656752 6.411527 27 H 6.692576 7.423120 6.693572 5.403567 5.319212 28 H 5.090041 5.474066 5.205364 3.142593 3.373322 29 C 5.881089 4.304065 5.669007 4.882750 5.873201 30 H 5.739826 4.168501 5.729770 5.045164 5.920805 31 H 6.751112 5.271782 6.636984 5.302197 6.305984 32 H 6.329003 4.640051 5.827182 5.681683 6.686217 33 H 4.514054 3.409774 4.699025 2.731456 3.752401 34 H 5.249812 3.772071 4.321398 4.803351 5.809034 16 17 18 19 20 16 H 0.000000 17 H 1.769436 0.000000 18 C 3.370036 4.025367 0.000000 19 C 3.347459 4.546896 1.409338 0.000000 20 C 4.635454 5.887172 2.449054 1.395602 0.000000 21 C 5.671233 6.671087 2.832683 2.417949 1.396989 22 C 5.693535 6.340892 2.447408 2.783286 2.413901 23 C 4.699917 5.118295 1.407121 2.403998 2.785497 24 H 5.171602 5.229147 2.163969 3.397693 3.872849 25 H 6.698952 7.210014 3.427101 3.870649 3.401257 26 H 6.664243 7.721952 3.919829 3.404439 2.158909 27 H 5.039627 6.488257 3.429251 2.155455 1.087369 28 H 2.691295 4.178529 2.167862 1.088928 2.141018 29 C 5.066783 4.208299 6.658629 7.267967 8.628967 30 H 5.384623 4.202328 7.051914 7.770693 9.153359 31 H 5.285339 4.619094 7.268559 7.705775 9.057554 32 H 5.894853 5.102423 7.067036 7.733418 9.050209 33 H 2.875358 2.146358 4.897807 5.390602 6.780783 34 H 5.022429 4.672558 5.219597 5.902053 7.109823 21 22 23 24 25 21 C 0.000000 22 C 1.396172 0.000000 23 C 2.419631 1.397122 0.000000 24 H 3.395710 2.142964 1.087545 0.000000 25 H 2.157072 1.087383 2.155998 2.460610 0.000000 26 H 1.087147 2.158529 3.406213 4.291744 2.488203 27 H 2.157897 3.401178 3.872848 4.960217 4.302536 28 H 3.394715 3.871985 3.399083 4.311482 4.959367 29 C 9.388667 8.946537 7.639148 7.525464 9.736800 30 H 9.854675 9.320362 7.964435 7.750109 10.066386 31 H 9.936939 9.623249 8.359219 8.350501 10.474878 32 H 9.730369 9.231101 7.941595 7.763498 9.963501 33 H 7.631793 7.309987 6.039107 6.104189 8.191868 34 H 7.681740 7.188153 5.993724 5.887692 7.899750 26 27 28 29 30 26 H 0.000000 27 H 2.488620 0.000000 28 H 4.290229 2.458429 0.000000 29 C 10.450867 9.211865 6.832850 0.000000 30 H 10.934393 9.789547 7.388118 1.098635 0.000000 31 H 10.982862 9.533570 7.133143 1.099054 1.760663 32 H 10.775340 9.663243 7.374692 1.095628 1.774781 33 H 8.697880 7.336021 4.895384 2.205295 2.566578 34 H 8.686639 7.772396 5.716022 2.680248 3.478111 31 32 33 34 31 H 0.000000 32 H 1.773928 0.000000 33 H 2.584519 3.106213 0.000000 34 H 3.423960 2.363290 3.044724 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2634094 0.3039434 0.2990515 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9515734246 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 5.01D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001274 -0.000882 -0.000488 Rot= 1.000000 0.000070 -0.000004 0.000017 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936945752 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004331481 0.006744913 -0.006660483 2 6 0.003668570 -0.005879638 0.007198513 3 6 0.001335557 -0.004787095 -0.000570058 4 1 -0.000658780 0.003218294 0.000603238 5 6 0.000554592 0.000313651 0.000192032 6 1 -0.000062586 -0.000017254 0.000002056 7 1 0.000002221 -0.000023339 0.000017345 8 1 -0.000035369 -0.000018883 -0.000021815 9 14 -0.001157163 0.000283468 0.000051979 10 6 0.000198302 -0.000310113 0.000091114 11 1 0.000061052 0.000003469 0.000027509 12 1 -0.000155966 0.000385273 0.000057885 13 1 0.000009592 0.000011688 -0.000003976 14 6 0.000598003 0.000064955 -0.000087888 15 1 0.000073248 0.000018372 -0.000004768 16 1 -0.000004683 -0.000051121 -0.000008959 17 1 -0.000064500 0.000139353 0.000117204 18 6 0.001295543 -0.001409782 -0.000797160 19 6 -0.000229174 -0.000276205 0.000299475 20 6 -0.000260521 -0.000315583 0.000358665 21 6 -0.000831190 0.000491895 0.000035015 22 6 0.000481411 0.000178750 -0.000499144 23 6 0.000108244 0.000758784 0.000027478 24 1 -0.000011166 0.000117367 0.000021759 25 1 0.000057182 -0.000081432 -0.000076972 26 1 -0.000066584 0.000033574 -0.000006803 27 1 0.000027394 -0.000170242 -0.000029932 28 1 -0.000143980 0.000358033 0.000186464 29 6 -0.000490783 0.000311408 -0.000404967 30 1 -0.000035951 -0.000082950 -0.000025156 31 1 -0.000107094 0.000061794 0.000015824 32 1 0.000075411 0.000005793 -0.000018813 33 1 -0.000255159 0.000341747 -0.000193878 34 1 0.000355809 -0.000418944 0.000107217 ------------------------------------------------------------------- Cartesian Forces: Max 0.007198513 RMS 0.001582452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011349513 RMS 0.000923026 Search for a local minimum. Step number 19 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00900975 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01135 0.00000 0.05000 0.05000 2.56061 R2 2.84029 0.00060 0.00000 0.00266 0.00266 2.84295 R3 2.05748 0.00028 0.00000 0.00121 0.00121 2.05870 R4 2.87149 0.00059 0.00000 0.00262 0.00262 2.87410 R5 2.06707 0.00034 0.00000 0.00148 0.00148 2.06854 R6 2.08381 0.00001 0.00000 0.00004 0.00004 2.08385 R7 2.92955 -0.00002 0.00000 -0.00007 -0.00007 2.92949 R8 3.63965 0.00000 0.00000 0.00001 0.00001 3.63966 R9 2.07469 -0.00001 0.00000 -0.00003 -0.00003 2.07466 R10 2.06810 0.00001 0.00000 0.00005 0.00005 2.06815 R11 2.07302 0.00003 0.00000 0.00012 0.00012 2.07314 R12 3.57807 -0.00003 0.00000 -0.00014 -0.00014 3.57793 R13 3.58711 0.00006 0.00000 0.00028 0.00028 3.58739 R14 3.58617 0.00002 0.00000 0.00009 0.00009 3.58626 R15 2.07151 0.00000 0.00000 0.00002 0.00002 2.07153 R16 2.07110 0.00001 0.00000 0.00005 0.00005 2.07115 R17 2.07107 -0.00001 0.00000 -0.00006 -0.00006 2.07101 R18 2.07253 0.00001 0.00000 0.00002 0.00002 2.07255 R19 2.07203 -0.00001 0.00000 -0.00004 -0.00004 2.07199 R20 2.06903 0.00001 0.00000 0.00003 0.00003 2.06907 R21 2.66326 -0.00062 0.00000 -0.00274 -0.00274 2.66052 R22 2.65907 -0.00043 0.00000 -0.00190 -0.00190 2.65717 R23 2.63730 -0.00028 0.00000 -0.00124 -0.00124 2.63606 R24 2.05778 -0.00005 0.00000 -0.00020 -0.00020 2.05757 R25 2.63993 -0.00059 0.00000 -0.00260 -0.00260 2.63732 R26 2.05483 -0.00003 0.00000 -0.00015 -0.00015 2.05468 R27 2.63838 -0.00087 0.00000 -0.00384 -0.00384 2.63454 R28 2.05441 -0.00006 0.00000 -0.00025 -0.00025 2.05416 R29 2.64018 -0.00032 0.00000 -0.00141 -0.00141 2.63877 R30 2.05486 -0.00005 0.00000 -0.00020 -0.00020 2.05465 R31 2.05516 -0.00003 0.00000 -0.00015 -0.00015 2.05501 R32 2.07612 0.00000 0.00000 -0.00001 -0.00001 2.07611 R33 2.07691 -0.00002 0.00000 -0.00009 -0.00009 2.07682 R34 2.07044 -0.00001 0.00000 -0.00003 -0.00003 2.07041 A1 2.17048 0.00048 0.00000 0.00211 0.00211 2.17259 A2 2.09289 0.00015 0.00000 0.00067 0.00067 2.09356 A3 2.01918 -0.00063 0.00000 -0.00276 -0.00276 2.01642 A4 2.25068 0.00031 0.00000 0.00135 0.00135 2.25203 A5 2.03558 0.00029 0.00000 0.00126 0.00126 2.03684 A6 1.99689 -0.00060 0.00000 -0.00262 -0.00262 1.99427 A7 1.88803 0.00006 0.00000 0.00017 0.00017 1.88820 A8 1.90071 0.00046 0.00000 0.00095 0.00095 1.90166 A9 2.02839 0.00008 0.00000 0.00127 0.00127 2.02966 A10 1.84342 0.00083 0.00000 0.00061 0.00061 1.84403 A11 1.88781 -0.00137 0.00000 -0.00324 -0.00324 1.88457 A12 1.90658 0.00000 0.00000 0.00017 0.00017 1.90674 A13 1.93142 0.00000 0.00000 0.00002 0.00002 1.93144 A14 1.95295 0.00006 0.00000 0.00025 0.00025 1.95320 A15 1.94552 -0.00004 0.00000 -0.00017 -0.00017 1.94535 A16 1.87875 0.00000 0.00000 0.00000 0.00000 1.87876 A17 1.87022 -0.00002 0.00000 -0.00011 -0.00011 1.87011 A18 1.88147 0.00000 0.00000 -0.00001 -0.00001 1.88147 A19 1.89993 0.00044 0.00000 0.00196 0.00196 1.90188 A20 1.98441 -0.00014 0.00000 -0.00061 -0.00062 1.98380 A21 1.87869 -0.00020 0.00000 -0.00090 -0.00090 1.87779 A22 1.89991 0.00014 0.00000 0.00062 0.00062 1.90053 A23 1.92480 0.00005 0.00000 0.00023 0.00023 1.92503 A24 1.87587 -0.00030 0.00000 -0.00134 -0.00134 1.87452 A25 1.94601 -0.00014 0.00000 -0.00060 -0.00060 1.94540 A26 1.91590 0.00010 0.00000 0.00045 0.00045 1.91635 A27 1.96385 0.00004 0.00000 0.00016 0.00016 1.96401 A28 1.88399 -0.00011 0.00000 -0.00047 -0.00047 1.88352 A29 1.87979 0.00002 0.00000 0.00007 0.00007 1.87986 A30 1.87100 0.00009 0.00000 0.00040 0.00040 1.87140 A31 1.91024 -0.00002 0.00000 -0.00008 -0.00008 1.91016 A32 1.96408 -0.00008 0.00000 -0.00036 -0.00036 1.96372 A33 1.95586 0.00016 0.00000 0.00069 0.00069 1.95655 A34 1.87471 0.00001 0.00000 0.00004 0.00004 1.87475 A35 1.87544 -0.00008 0.00000 -0.00034 -0.00034 1.87510 A36 1.87967 0.00001 0.00000 0.00002 0.00002 1.87970 A37 2.10066 0.00005 0.00000 0.00022 0.00021 2.10088 A38 2.13612 0.00007 0.00000 0.00031 0.00031 2.13643 A39 2.04553 -0.00010 0.00000 -0.00044 -0.00044 2.04510 A40 2.12313 -0.00002 0.00000 -0.00010 -0.00010 2.12303 A41 2.09175 -0.00001 0.00000 -0.00002 -0.00002 2.09172 A42 2.06829 0.00003 0.00000 0.00013 0.00013 2.06842 A43 2.09367 0.00005 0.00000 0.00023 0.00023 2.09390 A44 2.09378 -0.00001 0.00000 -0.00004 -0.00004 2.09373 A45 2.09574 -0.00004 0.00000 -0.00019 -0.00019 2.09555 A46 2.08719 0.00001 0.00000 0.00002 0.00002 2.08721 A47 2.09770 0.00001 0.00000 0.00003 0.00003 2.09773 A48 2.09829 -0.00001 0.00000 -0.00005 -0.00005 2.09823 A49 2.09521 0.00003 0.00000 0.00012 0.00012 2.09532 A50 2.09557 -0.00004 0.00000 -0.00017 -0.00017 2.09540 A51 2.09241 0.00001 0.00000 0.00006 0.00006 2.09246 A52 2.12162 0.00004 0.00000 0.00017 0.00017 2.12179 A53 2.09052 -0.00003 0.00000 -0.00012 -0.00012 2.09040 A54 2.07105 -0.00001 0.00000 -0.00005 -0.00005 2.07100 A55 1.94493 0.00009 0.00000 0.00041 0.00041 1.94535 A56 1.94420 0.00009 0.00000 0.00038 0.00038 1.94457 A57 1.94574 -0.00009 0.00000 -0.00041 -0.00041 1.94534 A58 1.85841 -0.00008 0.00000 -0.00035 -0.00035 1.85806 A59 1.88431 -0.00002 0.00000 -0.00008 -0.00008 1.88423 A60 1.88247 0.00000 0.00000 0.00002 0.00002 1.88249 D1 3.12226 -0.00041 0.00000 0.00044 0.00044 3.12269 D2 -0.02952 0.00043 0.00000 -0.00036 -0.00036 -0.02988 D3 0.02063 -0.00049 0.00000 0.00010 0.00010 0.02073 D4 -3.13115 0.00035 0.00000 -0.00070 -0.00070 -3.13184 D5 2.17104 -0.00013 0.00000 -0.00059 -0.00059 2.17045 D6 -2.03942 -0.00011 0.00000 -0.00050 -0.00050 -2.03992 D7 0.06438 -0.00011 0.00000 -0.00050 -0.00049 0.06388 D8 -1.00899 -0.00004 0.00000 -0.00020 -0.00020 -1.00919 D9 1.06373 -0.00003 0.00000 -0.00011 -0.00011 1.06362 D10 -3.11565 -0.00002 0.00000 -0.00010 -0.00010 -3.11576 D11 -1.39626 0.00199 0.00000 0.00000 0.00000 -1.39626 D12 2.89149 0.00074 0.00000 -0.00129 -0.00129 2.89020 D13 0.73009 0.00029 0.00000 -0.00324 -0.00324 0.72685 D14 1.75532 0.00116 0.00000 0.00076 0.00076 1.75609 D15 -0.24010 -0.00009 0.00000 -0.00053 -0.00053 -0.24063 D16 -2.40151 -0.00054 0.00000 -0.00248 -0.00248 -2.40399 D17 0.97622 0.00006 0.00000 -0.00064 -0.00064 0.97557 D18 3.07142 0.00010 0.00000 -0.00046 -0.00046 3.07096 D19 -1.10332 0.00011 0.00000 -0.00041 -0.00041 -1.10373 D20 -1.04807 -0.00066 0.00000 -0.00161 -0.00161 -1.04968 D21 1.04714 -0.00062 0.00000 -0.00142 -0.00142 1.04571 D22 -3.12761 -0.00061 0.00000 -0.00138 -0.00138 -3.12898 D23 -3.07492 0.00049 0.00000 0.00177 0.00177 -3.07315 D24 -0.97971 0.00053 0.00000 0.00195 0.00195 -0.97776 D25 1.12873 0.00055 0.00000 0.00200 0.00200 1.13073 D26 1.03842 0.00057 0.00000 0.00141 0.00141 1.03983 D27 -1.08264 0.00017 0.00000 -0.00039 -0.00039 -1.08303 D28 3.12477 0.00077 0.00000 0.00226 0.00226 3.12703 D29 -3.11829 -0.00037 0.00000 -0.00003 -0.00003 -3.11832 D30 1.04383 -0.00078 0.00000 -0.00183 -0.00183 1.04200 D31 -1.03195 -0.00017 0.00000 0.00082 0.00082 -1.03112 D32 -1.11994 -0.00011 0.00000 -0.00096 -0.00096 -1.12090 D33 3.04218 -0.00052 0.00000 -0.00276 -0.00276 3.03942 D34 0.96640 0.00008 0.00000 -0.00010 -0.00010 0.96630 D35 -3.04894 -0.00012 0.00000 -0.00052 -0.00052 -3.04947 D36 -0.96206 -0.00027 0.00000 -0.00120 -0.00120 -0.96327 D37 1.11995 -0.00007 0.00000 -0.00029 -0.00029 1.11966 D38 -0.87716 0.00009 0.00000 0.00039 0.00039 -0.87677 D39 1.20972 -0.00007 0.00000 -0.00029 -0.00029 1.20944 D40 -2.99145 0.00014 0.00000 0.00062 0.00062 -2.99083 D41 1.17682 -0.00017 0.00000 -0.00074 -0.00074 1.17609 D42 -3.01948 -0.00032 0.00000 -0.00141 -0.00141 -3.02090 D43 -0.93747 -0.00011 0.00000 -0.00051 -0.00051 -0.93797 D44 -2.94852 0.00045 0.00000 0.00197 0.00197 -2.94655 D45 -0.86553 0.00039 0.00000 0.00174 0.00174 -0.86379 D46 1.25596 0.00046 0.00000 0.00202 0.00202 1.25797 D47 1.21359 -0.00013 0.00000 -0.00057 -0.00057 1.21302 D48 -2.98659 -0.00018 0.00000 -0.00081 -0.00081 -2.98740 D49 -0.86511 -0.00012 0.00000 -0.00053 -0.00053 -0.86564 D50 -0.87113 -0.00010 0.00000 -0.00042 -0.00042 -0.87156 D51 1.21187 -0.00015 0.00000 -0.00066 -0.00066 1.21121 D52 -2.94984 -0.00009 0.00000 -0.00038 -0.00038 -2.95021 D53 1.25711 -0.00011 0.00000 -0.00049 -0.00049 1.25661 D54 -1.83840 -0.00065 0.00000 -0.00287 -0.00287 -1.84127 D55 -2.95563 0.00033 0.00000 0.00146 0.00146 -2.95417 D56 0.23204 -0.00021 0.00000 -0.00091 -0.00091 0.23113 D57 -0.88688 0.00035 0.00000 0.00154 0.00154 -0.88533 D58 2.30080 -0.00019 0.00000 -0.00083 -0.00083 2.29997 D59 -3.09830 -0.00047 0.00000 -0.00206 -0.00206 -3.10036 D60 0.03639 -0.00020 0.00000 -0.00087 -0.00087 0.03552 D61 -0.00046 0.00005 0.00000 0.00021 0.00021 -0.00025 D62 3.13423 0.00032 0.00000 0.00140 0.00140 3.13563 D63 3.09923 0.00047 0.00000 0.00208 0.00208 3.10131 D64 -0.04395 0.00035 0.00000 0.00152 0.00152 -0.04243 D65 0.00235 -0.00005 0.00000 -0.00024 -0.00024 0.00211 D66 -3.14084 -0.00018 0.00000 -0.00080 -0.00080 3.14155 D67 0.00260 -0.00011 0.00000 -0.00047 -0.00047 0.00213 D68 -3.13935 0.00000 0.00000 -0.00002 -0.00002 -3.13937 D69 -3.13218 -0.00037 0.00000 -0.00164 -0.00164 -3.13382 D70 0.00905 -0.00027 0.00000 -0.00119 -0.00119 0.00786 D71 -0.00655 0.00017 0.00000 0.00073 0.00073 -0.00582 D72 3.13964 0.00007 0.00000 0.00031 0.00031 3.13994 D73 3.13541 0.00006 0.00000 0.00028 0.00028 3.13569 D74 -0.00159 -0.00003 0.00000 -0.00014 -0.00014 -0.00173 D75 0.00840 -0.00017 0.00000 -0.00075 -0.00075 0.00765 D76 -3.13517 -0.00007 0.00000 -0.00031 -0.00031 -3.13548 D77 -3.13778 -0.00007 0.00000 -0.00033 -0.00033 -3.13811 D78 0.00183 0.00003 0.00000 0.00012 0.00012 0.00195 D79 -0.00638 0.00012 0.00000 0.00051 0.00051 -0.00587 D80 3.13678 0.00024 0.00000 0.00107 0.00107 3.13785 D81 3.13719 0.00001 0.00000 0.00007 0.00007 3.13726 D82 -0.00283 0.00014 0.00000 0.00062 0.00062 -0.00221 Item Value Threshold Converged? Maximum Force 0.011350 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.033420 0.001800 NO RMS Displacement 0.009013 0.001200 NO Predicted change in Energy=-5.586751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340086 0.692919 0.299443 2 6 0 0.448675 -0.182297 0.968711 3 6 0 1.534370 0.098872 1.996027 4 1 0 2.449745 0.394965 1.457118 5 6 0 1.888494 -1.220694 2.728500 6 1 0 2.183110 -1.996021 2.009214 7 1 0 2.716960 -1.088070 3.431210 8 1 0 1.030842 -1.610234 3.290844 9 14 0 1.143785 1.462940 3.298462 10 6 0 -0.402314 0.961897 4.269721 11 1 0 -0.716364 1.753415 4.960038 12 1 0 -1.229961 0.770514 3.577186 13 1 0 -0.252082 0.048356 4.856188 14 6 0 0.864216 3.181328 2.541644 15 1 0 0.847025 3.933368 3.339765 16 1 0 1.657678 3.465291 1.840223 17 1 0 -0.090082 3.246528 2.008843 18 6 0 2.638545 1.590977 4.460708 19 6 0 3.843155 2.164125 4.010635 20 6 0 4.972936 2.227713 4.826367 21 6 0 4.926696 1.713049 6.122791 22 6 0 3.745182 1.143861 6.595734 23 6 0 2.619678 1.082461 5.771513 24 1 0 1.711060 0.630516 6.162332 25 1 0 3.698962 0.745739 7.606442 26 1 0 5.805432 1.759335 6.760979 27 1 0 5.888709 2.678301 4.451499 28 1 0 3.907884 2.566244 3.000862 29 6 0 -1.374237 0.299907 -0.720051 30 1 0 -2.365916 0.694307 -0.459277 31 1 0 -1.130931 0.701343 -1.713767 32 1 0 -1.456331 -0.789044 -0.808471 33 1 0 -0.221533 1.764017 0.459191 34 1 0 0.290573 -1.245302 0.760792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.597089 1.520910 0.000000 4 H 3.035152 2.139171 1.102727 0.000000 5 C 3.811666 2.499641 1.550218 2.131143 0.000000 6 H 4.064508 2.716708 2.193083 2.468343 1.097863 7 H 4.724977 3.468348 2.206151 2.483513 1.094416 8 H 4.016521 2.787513 2.202530 3.065398 1.097059 9 Si 3.433500 2.935596 1.926026 2.497329 2.842770 10 C 3.979865 3.595835 3.108897 4.045540 3.519498 11 H 4.794516 4.586392 4.072920 4.913256 4.539865 12 H 3.397278 3.244967 3.254642 4.263328 3.796042 13 H 4.602948 3.956860 3.372608 4.355879 3.274081 14 C 3.559493 3.736411 3.201303 3.384364 4.523479 15 H 4.599271 4.766474 4.120853 4.316638 5.293643 16 H 3.748482 3.940319 3.372277 3.193907 4.775015 17 H 3.083094 3.623393 3.542138 3.858307 4.938496 18 C 5.195659 4.487101 3.085487 3.238463 3.386534 19 C 5.782465 5.126547 3.695187 3.404698 4.113584 20 C 7.146806 6.415496 4.936246 4.591002 5.079994 21 C 7.917768 7.085870 5.580648 5.444368 5.418370 22 C 7.519045 6.655001 5.209319 5.352044 4.898358 23 C 6.233418 5.420311 4.049647 4.372132 3.885754 24 H 6.211647 5.406291 4.203803 4.768666 3.905081 25 H 8.349187 7.448831 6.048194 6.284725 5.562281 26 H 8.980873 8.124970 6.610891 6.422856 6.362693 27 H 7.744624 7.064475 5.625217 5.099649 5.845735 28 H 5.371430 4.863151 3.568079 3.037066 4.300351 29 C 1.504425 2.531293 3.984656 4.401356 4.984991 30 H 2.163249 3.275593 4.647073 5.191606 5.650589 31 H 2.162989 3.235995 4.607534 4.792663 5.704813 32 H 2.160946 2.674989 4.194984 4.668212 4.887160 33 H 1.089415 2.120595 2.866664 3.163208 4.302380 34 H 2.089802 1.094627 2.208991 2.799531 2.534922 6 7 8 9 10 6 H 0.000000 7 H 1.769588 0.000000 8 H 1.766105 1.770692 0.000000 9 Si 3.834940 3.000026 3.075258 0.000000 10 C 4.532503 3.825616 3.102901 1.893360 0.000000 11 H 5.583241 4.711589 4.141627 2.511049 1.096205 12 H 4.664901 4.365069 3.295631 2.488335 1.096007 13 H 4.267891 3.483853 2.616699 2.525075 1.095934 14 C 5.369162 4.738328 4.852642 1.898365 3.084838 15 H 6.221988 5.359091 5.546864 2.488531 3.354893 16 H 5.489131 4.938260 5.315842 2.529813 4.051297 17 H 5.714168 5.356431 5.146663 2.523238 3.229334 18 C 4.368500 2.871116 3.768426 1.897766 3.111116 19 C 4.905940 3.490104 4.761616 2.878446 4.420010 20 C 5.793048 4.246211 5.712072 4.193062 5.550267 21 C 6.181099 4.469207 5.851650 4.727558 5.691788 22 C 5.773655 4.006616 5.086745 4.212016 4.758695 23 C 4.880834 3.193382 3.991080 2.904997 3.376738 24 H 4.936589 3.380000 3.705279 3.035866 2.856246 25 H 6.414360 4.664734 5.594091 5.059842 5.291588 26 H 7.057137 5.360386 6.796509 5.814450 6.736348 27 H 6.445581 5.028572 6.583124 5.031988 6.523501 28 H 4.977196 3.867494 5.079806 2.991001 4.770927 29 C 5.037349 5.991438 5.051765 4.882779 5.126469 30 H 5.833091 6.644425 5.559882 5.198981 5.127451 31 H 5.667382 6.669261 5.921384 5.556690 6.033315 32 H 4.758326 5.956565 4.864645 5.357138 5.474009 33 H 4.724696 5.059845 4.579549 3.164837 3.898232 34 H 2.388269 3.611538 2.661267 3.808191 4.202904 11 12 13 14 15 11 H 0.000000 12 H 1.772613 0.000000 13 H 1.770189 1.764541 0.000000 14 C 3.222701 3.357075 4.052005 0.000000 15 H 3.133954 3.791291 4.312875 1.096748 0.000000 16 H 4.277831 4.314780 4.941525 1.096452 1.767733 17 H 3.366180 3.144785 4.285082 1.094903 1.766712 18 C 3.395752 4.052050 3.300274 3.059455 3.154815 19 C 4.675389 5.278877 4.686406 3.473717 3.543598 20 C 5.710601 6.493059 5.661386 4.796970 4.705570 21 C 5.761749 6.728515 5.585269 5.611079 5.414681 22 C 4.790872 5.831215 4.494916 5.374652 5.175133 23 C 3.498264 4.442084 3.186566 4.233077 4.145283 24 H 2.932371 3.918187 2.428755 4.509231 4.429704 25 H 5.245376 6.366302 4.864256 6.294446 6.041445 26 H 6.765888 7.785310 6.576408 6.651350 6.404446 27 H 6.688873 7.421559 6.692510 5.398714 5.313166 28 H 5.087508 5.473048 5.204547 3.138969 3.369383 29 C 5.899906 4.325336 5.693588 4.894070 5.883719 30 H 5.762960 4.193952 5.756711 5.062070 5.936937 31 H 6.768928 5.292331 6.660561 5.314081 6.316365 32 H 6.347231 4.660198 5.851479 5.689645 6.694361 33 H 4.527979 3.424305 4.719958 2.743033 3.761064 34 H 5.257366 3.782541 4.329006 4.805784 5.812002 16 17 18 19 20 16 H 0.000000 17 H 1.769450 0.000000 18 C 3.367803 4.024661 0.000000 19 C 3.343655 4.544130 1.407889 0.000000 20 C 4.630291 5.883076 2.447146 1.394944 0.000000 21 C 5.665441 6.666648 2.830735 2.416348 1.395611 22 C 5.688725 6.337983 2.445996 2.780877 2.410969 23 C 4.696633 5.116999 1.406113 2.401580 2.782575 24 H 5.169083 5.228681 2.162923 3.395230 3.869841 25 H 6.694182 7.207212 3.425573 3.868131 3.398245 26 H 6.657927 7.716970 3.917750 3.402761 2.157579 27 H 5.033859 6.483471 3.427233 2.154769 1.087289 28 H 2.686782 4.174999 2.166453 1.088821 2.140423 29 C 5.076137 4.216455 6.679038 7.285319 8.646722 30 H 5.399571 4.217211 7.074949 7.790574 9.173229 31 H 5.295903 4.628083 7.288658 7.723344 9.075261 32 H 5.900169 5.107811 7.084966 7.747873 9.065743 33 H 2.886696 2.148613 4.921597 5.412442 6.802187 34 H 5.022334 4.677507 5.219849 5.899704 7.107409 21 22 23 24 25 21 C 0.000000 22 C 1.394140 0.000000 23 C 2.417306 1.396377 0.000000 24 H 3.393193 2.142198 1.087465 0.000000 25 H 2.155050 1.087275 2.155272 2.459773 0.000000 26 H 1.087015 2.156558 3.403854 4.289113 2.485839 27 H 2.156478 3.398081 3.869845 4.957128 4.299238 28 H 3.392987 3.869464 3.396703 4.309057 4.956738 29 C 9.408678 8.968914 7.661864 7.549540 9.760461 30 H 9.876419 9.344560 7.989341 7.776343 10.091641 31 H 9.956407 9.644693 8.381034 8.373461 10.497434 32 H 9.749148 9.252789 7.963201 7.787143 9.987159 33 H 7.653968 7.333251 6.062818 6.127442 8.215251 34 H 7.680919 7.189504 5.995877 5.891783 7.902169 26 27 28 29 30 26 H 0.000000 27 H 2.486992 0.000000 28 H 4.288388 2.457758 0.000000 29 C 10.471074 9.227788 6.847064 0.000000 30 H 10.956154 9.807691 7.405220 1.098628 0.000000 31 H 11.002445 9.549566 7.148094 1.099008 1.760392 32 H 10.794628 9.676744 7.385376 1.095614 1.774714 33 H 8.719911 7.355916 4.914849 2.205212 2.566368 34 H 8.685836 7.768855 5.712332 2.711486 3.508217 31 32 33 34 31 H 0.000000 32 H 1.773894 0.000000 33 H 2.584188 3.106415 0.000000 34 H 3.454496 2.392160 3.067444 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2627681 0.3030587 0.2982015 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0394620780 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000112 -0.000636 0.000848 Rot= 1.000000 -0.000045 -0.000021 -0.000023 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936754533 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011411125 -0.011085171 0.006908525 2 6 -0.012152051 0.012011779 -0.006292486 3 6 0.000373075 -0.004133620 -0.001434101 4 1 -0.000647287 0.003131496 0.000512755 5 6 0.000264405 0.000167630 -0.000000225 6 1 -0.000036164 -0.000044134 -0.000006081 7 1 -0.000015855 0.000058998 -0.000045377 8 1 -0.000000163 0.000012089 -0.000028966 9 14 -0.001280325 0.000451399 -0.000053311 10 6 0.000155811 -0.000271099 0.000056970 11 1 0.000086990 -0.000004066 0.000056535 12 1 -0.000082281 0.000346964 0.000029715 13 1 0.000002072 -0.000009576 0.000000029 14 6 0.000526488 0.000018027 -0.000094469 15 1 0.000094820 0.000003935 -0.000001001 16 1 -0.000002756 -0.000042267 -0.000018003 17 1 -0.000056701 0.000059454 0.000089191 18 6 0.000334573 -0.001527105 -0.001068166 19 6 0.000230440 0.000194940 -0.000465782 20 6 0.000383739 0.000247276 -0.000451989 21 6 0.000555630 0.000672524 0.000492502 22 6 -0.000432111 -0.000473620 0.000538315 23 6 -0.000613245 0.000345998 0.000418304 24 1 -0.000065214 0.000050252 0.000058274 25 1 -0.000004728 -0.000125415 0.000014426 26 1 0.000047915 0.000048501 0.000045284 27 1 0.000075428 -0.000120735 -0.000082478 28 1 -0.000078052 0.000356876 0.000084573 29 6 0.000791141 -0.000575549 0.000765165 30 1 0.000021441 -0.000020021 0.000151210 31 1 0.000049339 0.000113431 0.000018438 32 1 -0.000001170 0.000002890 -0.000100535 33 1 0.000412426 -0.000578905 0.000345682 34 1 -0.000348753 0.000716823 -0.000442922 ------------------------------------------------------------------- Cartesian Forces: Max 0.012152051 RMS 0.002571678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019234444 RMS 0.001496661 Search for a local minimum. Step number 20 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00844363 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01923 0.00000 -0.05000 -0.05000 2.51061 R2 2.84295 -0.00103 0.00000 -0.00267 -0.00267 2.84028 R3 2.05870 -0.00048 0.00000 -0.00124 -0.00124 2.05746 R4 2.87410 -0.00115 0.00000 -0.00299 -0.00299 2.87112 R5 2.06854 -0.00056 0.00000 -0.00145 -0.00145 2.06709 R6 2.08385 0.00005 0.00000 0.00013 0.00013 2.08398 R7 2.92949 -0.00015 0.00000 -0.00039 -0.00039 2.92910 R8 3.63966 -0.00006 0.00000 -0.00015 -0.00015 3.63951 R9 2.07466 0.00002 0.00000 0.00006 0.00006 2.07472 R10 2.06815 -0.00003 0.00000 -0.00009 -0.00009 2.06806 R11 2.07314 -0.00002 0.00000 -0.00004 -0.00004 2.07310 R12 3.57793 -0.00008 0.00000 -0.00020 -0.00020 3.57773 R13 3.58739 -0.00003 0.00000 -0.00009 -0.00009 3.58730 R14 3.58626 0.00006 0.00000 0.00017 0.00017 3.58643 R15 2.07153 0.00001 0.00000 0.00003 0.00003 2.07155 R16 2.07115 -0.00002 0.00000 -0.00005 -0.00005 2.07110 R17 2.07101 0.00001 0.00000 0.00002 0.00002 2.07103 R18 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 R19 2.07199 0.00000 0.00000 0.00000 0.00000 2.07200 R20 2.06907 0.00001 0.00000 0.00003 0.00003 2.06909 R21 2.66052 0.00073 0.00000 0.00189 0.00189 2.66241 R22 2.65717 0.00054 0.00000 0.00140 0.00140 2.65857 R23 2.63606 0.00040 0.00000 0.00104 0.00104 2.63710 R24 2.05757 0.00005 0.00000 0.00013 0.00013 2.05771 R25 2.63732 0.00073 0.00000 0.00189 0.00189 2.63921 R26 2.05468 0.00004 0.00000 0.00012 0.00012 2.05479 R27 2.63454 0.00102 0.00000 0.00264 0.00264 2.63719 R28 2.05416 0.00007 0.00000 0.00018 0.00018 2.05434 R29 2.63877 0.00044 0.00000 0.00115 0.00115 2.63992 R30 2.05465 0.00006 0.00000 0.00015 0.00015 2.05480 R31 2.05501 0.00005 0.00000 0.00014 0.00014 2.05515 R32 2.07611 0.00001 0.00000 0.00003 0.00003 2.07613 R33 2.07682 0.00003 0.00000 0.00008 0.00008 2.07691 R34 2.07041 0.00001 0.00000 0.00002 0.00002 2.07043 A1 2.17259 -0.00082 0.00000 -0.00213 -0.00213 2.17046 A2 2.09356 -0.00024 0.00000 -0.00062 -0.00062 2.09294 A3 2.01642 0.00106 0.00000 0.00275 0.00275 2.01917 A4 2.25203 -0.00044 0.00000 -0.00114 -0.00114 2.25088 A5 2.03684 -0.00051 0.00000 -0.00134 -0.00134 2.03550 A6 1.99427 0.00095 0.00000 0.00248 0.00248 1.99675 A7 1.88820 0.00015 0.00000 0.00034 0.00034 1.88854 A8 1.90166 0.00028 0.00000 0.00011 0.00011 1.90177 A9 2.02966 -0.00014 0.00000 0.00016 0.00016 2.02982 A10 1.84403 0.00079 0.00000 0.00030 0.00031 1.84434 A11 1.88457 -0.00132 0.00000 -0.00183 -0.00183 1.88274 A12 1.90674 0.00032 0.00000 0.00091 0.00091 1.90765 A13 1.93144 0.00005 0.00000 0.00014 0.00014 1.93158 A14 1.95320 -0.00009 0.00000 -0.00024 -0.00024 1.95297 A15 1.94535 -0.00002 0.00000 -0.00006 -0.00006 1.94530 A16 1.87876 0.00003 0.00000 0.00009 0.00009 1.87884 A17 1.87011 -0.00002 0.00000 -0.00006 -0.00006 1.87005 A18 1.88147 0.00005 0.00000 0.00014 0.00014 1.88160 A19 1.90188 0.00041 0.00000 0.00107 0.00107 1.90295 A20 1.98380 -0.00021 0.00000 -0.00055 -0.00055 1.98325 A21 1.87779 -0.00016 0.00000 -0.00042 -0.00042 1.87737 A22 1.90053 0.00016 0.00000 0.00043 0.00043 1.90096 A23 1.92503 0.00002 0.00000 0.00004 0.00004 1.92507 A24 1.87452 -0.00023 0.00000 -0.00060 -0.00060 1.87392 A25 1.94540 -0.00012 0.00000 -0.00032 -0.00032 1.94508 A26 1.91635 0.00002 0.00000 0.00006 0.00006 1.91641 A27 1.96401 0.00005 0.00000 0.00013 0.00013 1.96414 A28 1.88352 -0.00005 0.00000 -0.00012 -0.00012 1.88340 A29 1.87986 0.00001 0.00000 0.00001 0.00001 1.87987 A30 1.87140 0.00010 0.00000 0.00025 0.00025 1.87165 A31 1.91016 -0.00002 0.00000 -0.00005 -0.00005 1.91010 A32 1.96372 -0.00005 0.00000 -0.00014 -0.00014 1.96358 A33 1.95655 0.00006 0.00000 0.00015 0.00015 1.95670 A34 1.87475 0.00001 0.00000 0.00002 0.00002 1.87476 A35 1.87510 -0.00001 0.00000 -0.00004 -0.00004 1.87506 A36 1.87970 0.00002 0.00000 0.00006 0.00006 1.87976 A37 2.10088 -0.00004 0.00000 -0.00010 -0.00010 2.10077 A38 2.13643 -0.00004 0.00000 -0.00012 -0.00012 2.13631 A39 2.04510 0.00010 0.00000 0.00027 0.00027 2.04536 A40 2.12303 0.00002 0.00000 0.00006 0.00006 2.12309 A41 2.09172 0.00002 0.00000 0.00005 0.00005 2.09177 A42 2.06842 -0.00004 0.00000 -0.00011 -0.00011 2.06831 A43 2.09390 -0.00005 0.00000 -0.00012 -0.00012 2.09378 A44 2.09373 0.00000 0.00000 0.00001 0.00001 2.09374 A45 2.09555 0.00004 0.00000 0.00011 0.00011 2.09566 A46 2.08721 -0.00002 0.00000 -0.00004 -0.00004 2.08717 A47 2.09773 -0.00001 0.00000 -0.00003 -0.00003 2.09771 A48 2.09823 0.00003 0.00000 0.00007 0.00007 2.09830 A49 2.09532 -0.00004 0.00000 -0.00010 -0.00010 2.09522 A50 2.09540 0.00005 0.00000 0.00014 0.00014 2.09553 A51 2.09246 -0.00001 0.00000 -0.00004 -0.00004 2.09243 A52 2.12179 -0.00003 0.00000 -0.00007 -0.00007 2.12172 A53 2.09040 0.00002 0.00000 0.00006 0.00006 2.09046 A54 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A55 1.94535 -0.00019 0.00000 -0.00048 -0.00048 1.94487 A56 1.94457 -0.00012 0.00000 -0.00032 -0.00032 1.94426 A57 1.94534 0.00016 0.00000 0.00042 0.00042 1.94576 A58 1.85806 0.00012 0.00000 0.00031 0.00031 1.85836 A59 1.88423 0.00002 0.00000 0.00005 0.00005 1.88428 A60 1.88249 0.00001 0.00000 0.00004 0.00004 1.88252 D1 3.12269 -0.00039 0.00000 0.00028 0.00028 3.12298 D2 -0.02988 0.00042 0.00000 -0.00020 -0.00020 -0.03007 D3 0.02073 -0.00046 0.00000 0.00009 0.00009 0.02081 D4 -3.13184 0.00034 0.00000 -0.00039 -0.00039 -3.13223 D5 2.17045 -0.00008 0.00000 -0.00020 -0.00020 2.17025 D6 -2.03992 -0.00013 0.00000 -0.00034 -0.00034 -2.04026 D7 0.06388 -0.00009 0.00000 -0.00022 -0.00022 0.06366 D8 -1.00919 -0.00003 0.00000 -0.00008 -0.00008 -1.00926 D9 1.06362 -0.00008 0.00000 -0.00022 -0.00022 1.06340 D10 -3.11576 -0.00004 0.00000 -0.00010 -0.00010 -3.11586 D11 -1.39626 0.00192 0.00000 0.00000 0.00000 -1.39626 D12 2.89020 0.00077 0.00000 -0.00059 -0.00059 2.88961 D13 0.72685 0.00022 0.00000 -0.00202 -0.00202 0.72483 D14 1.75609 0.00114 0.00000 0.00049 0.00049 1.75657 D15 -0.24063 -0.00001 0.00000 -0.00011 -0.00011 -0.24074 D16 -2.40399 -0.00057 0.00000 -0.00154 -0.00154 -2.40552 D17 0.97557 0.00014 0.00000 -0.00015 -0.00015 0.97542 D18 3.07096 0.00016 0.00000 -0.00010 -0.00010 3.07086 D19 -1.10373 0.00015 0.00000 -0.00013 -0.00013 -1.10386 D20 -1.04968 -0.00058 0.00000 -0.00076 -0.00076 -1.05044 D21 1.04571 -0.00056 0.00000 -0.00071 -0.00071 1.04500 D22 -3.12898 -0.00057 0.00000 -0.00074 -0.00074 -3.12972 D23 -3.07315 0.00039 0.00000 0.00077 0.00077 -3.07238 D24 -0.97776 0.00040 0.00000 0.00082 0.00082 -0.97694 D25 1.13073 0.00039 0.00000 0.00079 0.00079 1.13152 D26 1.03983 0.00053 0.00000 0.00074 0.00074 1.04058 D27 -1.08303 0.00016 0.00000 -0.00021 -0.00021 -1.08325 D28 3.12703 0.00069 0.00000 0.00115 0.00115 3.12818 D29 -3.11832 -0.00040 0.00000 -0.00013 -0.00013 -3.11845 D30 1.04200 -0.00077 0.00000 -0.00109 -0.00109 1.04091 D31 -1.03112 -0.00024 0.00000 0.00028 0.00028 -1.03085 D32 -1.12090 0.00000 0.00000 -0.00027 -0.00027 -1.12117 D33 3.03942 -0.00037 0.00000 -0.00123 -0.00123 3.03819 D34 0.96630 0.00015 0.00000 0.00013 0.00013 0.96643 D35 -3.04947 -0.00009 0.00000 -0.00024 -0.00024 -3.04970 D36 -0.96327 -0.00021 0.00000 -0.00056 -0.00056 -0.96382 D37 1.11966 -0.00004 0.00000 -0.00011 -0.00011 1.11954 D38 -0.87677 0.00002 0.00000 0.00006 0.00006 -0.87671 D39 1.20944 -0.00010 0.00000 -0.00026 -0.00026 1.20918 D40 -2.99083 0.00007 0.00000 0.00018 0.00019 -2.99064 D41 1.17609 -0.00015 0.00000 -0.00039 -0.00039 1.17570 D42 -3.02090 -0.00027 0.00000 -0.00071 -0.00071 -3.02161 D43 -0.93797 -0.00010 0.00000 -0.00027 -0.00027 -0.93824 D44 -2.94655 0.00040 0.00000 0.00104 0.00104 -2.94552 D45 -0.86379 0.00036 0.00000 0.00093 0.00093 -0.86286 D46 1.25797 0.00039 0.00000 0.00102 0.00102 1.25900 D47 1.21302 -0.00011 0.00000 -0.00028 -0.00028 1.21274 D48 -2.98740 -0.00015 0.00000 -0.00039 -0.00039 -2.98779 D49 -0.86564 -0.00011 0.00000 -0.00029 -0.00029 -0.86593 D50 -0.87156 -0.00009 0.00000 -0.00022 -0.00022 -0.87178 D51 1.21121 -0.00013 0.00000 -0.00033 -0.00033 1.21088 D52 -2.95021 -0.00009 0.00000 -0.00024 -0.00024 -2.95045 D53 1.25661 -0.00012 0.00000 -0.00031 -0.00031 1.25630 D54 -1.84127 -0.00063 0.00000 -0.00164 -0.00164 -1.84291 D55 -2.95417 0.00029 0.00000 0.00075 0.00075 -2.95342 D56 0.23113 -0.00022 0.00000 -0.00058 -0.00058 0.23055 D57 -0.88533 0.00036 0.00000 0.00093 0.00093 -0.88440 D58 2.29997 -0.00015 0.00000 -0.00040 -0.00040 2.29957 D59 -3.10036 -0.00044 0.00000 -0.00114 -0.00114 -3.10150 D60 0.03552 -0.00020 0.00000 -0.00051 -0.00051 0.03501 D61 -0.00025 0.00004 0.00000 0.00012 0.00012 -0.00013 D62 3.13563 0.00028 0.00000 0.00074 0.00074 3.13637 D63 3.10131 0.00045 0.00000 0.00116 0.00116 3.10247 D64 -0.04243 0.00033 0.00000 0.00087 0.00087 -0.04156 D65 0.00211 -0.00005 0.00000 -0.00012 -0.00012 0.00199 D66 3.14155 -0.00016 0.00000 -0.00041 -0.00041 3.14114 D67 0.00213 -0.00009 0.00000 -0.00025 -0.00025 0.00189 D68 -3.13937 -0.00001 0.00000 -0.00002 -0.00002 -3.13939 D69 -3.13382 -0.00033 0.00000 -0.00086 -0.00086 -3.13468 D70 0.00786 -0.00025 0.00000 -0.00064 -0.00064 0.00722 D71 -0.00582 0.00015 0.00000 0.00038 0.00038 -0.00544 D72 3.13994 0.00006 0.00000 0.00016 0.00016 3.14010 D73 3.13569 0.00006 0.00000 0.00015 0.00015 3.13584 D74 -0.00173 -0.00003 0.00000 -0.00007 -0.00007 -0.00180 D75 0.00765 -0.00015 0.00000 -0.00039 -0.00039 0.00726 D76 -3.13548 -0.00006 0.00000 -0.00016 -0.00016 -3.13564 D77 -3.13811 -0.00007 0.00000 -0.00017 -0.00017 -3.13828 D78 0.00195 0.00002 0.00000 0.00006 0.00006 0.00200 D79 -0.00587 0.00010 0.00000 0.00027 0.00027 -0.00561 D80 3.13785 0.00021 0.00000 0.00055 0.00055 3.13840 D81 3.13726 0.00002 0.00000 0.00004 0.00004 3.13730 D82 -0.00221 0.00012 0.00000 0.00032 0.00032 -0.00189 Item Value Threshold Converged? Maximum Force 0.019234 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.032527 0.001800 NO RMS Displacement 0.008438 0.001200 NO Predicted change in Energy=-3.405035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328071 0.684926 0.312372 2 6 0 0.444983 -0.175977 0.965284 3 6 0 1.529456 0.102301 1.992338 4 1 0 2.444934 0.400434 1.454583 5 6 0 1.883605 -1.218866 2.721474 6 1 0 2.178219 -1.992553 2.000375 7 1 0 2.712063 -1.087683 3.424393 8 1 0 1.025975 -1.609746 3.282878 9 14 0 1.139996 1.464649 3.296791 10 6 0 -0.405873 0.964772 4.268806 11 1 0 -0.717975 1.756229 4.960098 12 1 0 -1.234480 0.775541 3.576869 13 1 0 -0.256490 0.050498 4.854363 14 6 0 0.862939 3.184168 2.541741 15 1 0 0.847346 3.935434 3.340619 16 1 0 1.656689 3.467397 1.840347 17 1 0 -0.091456 3.251603 2.009364 18 6 0 2.635898 1.590141 4.457990 19 6 0 3.841330 2.163442 4.007183 20 6 0 4.972005 2.226513 4.822659 21 6 0 4.926018 1.711381 6.119982 22 6 0 3.743349 1.141743 6.593626 23 6 0 2.617083 1.081030 5.769361 24 1 0 1.708231 0.629624 6.160457 25 1 0 3.697213 0.743331 7.604307 26 1 0 5.805081 1.757339 6.757900 27 1 0 5.887775 2.676935 4.447406 28 1 0 3.905588 2.566385 2.997633 29 6 0 -1.360988 0.293430 -0.706868 30 1 0 -2.352871 0.686363 -0.444597 31 1 0 -1.118083 0.697665 -1.699596 32 1 0 -1.442197 -0.795369 -0.798072 33 1 0 -0.208575 1.754605 0.476404 34 1 0 0.285156 -1.237056 0.752943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571409 1.519329 0.000000 4 H 3.012496 2.138098 1.102797 0.000000 5 C 3.784139 2.498290 1.550014 2.131252 0.000000 6 H 4.037293 2.715781 2.193028 2.468888 1.097895 7 H 4.697790 3.466709 2.205766 2.483144 1.094370 8 H 3.990346 2.786482 2.202292 3.065441 1.097037 9 Si 3.416129 2.934385 1.925946 2.495825 2.843447 10 C 3.967081 3.597015 3.109929 4.045420 3.521962 11 H 4.785506 4.587420 4.073576 4.912311 4.542118 12 H 3.389208 3.247516 3.256277 4.264140 3.798923 13 H 4.586644 3.958319 3.373941 4.356449 3.277271 14 C 3.554546 3.735034 3.200624 3.381390 4.523358 15 H 4.595398 4.765272 4.120200 4.313426 5.293768 16 H 3.743811 3.938038 3.370929 3.190048 4.773776 17 H 3.086032 3.623006 3.541997 3.856192 4.938932 18 C 5.175971 4.485340 3.085016 3.236097 3.387027 19 C 5.763813 5.124568 3.694951 3.402042 4.114090 20 C 7.128111 6.414454 4.937016 4.589617 5.081714 21 C 7.898568 7.086092 5.582402 5.444292 5.421483 22 C 7.499286 6.655361 5.210912 5.352119 4.901498 23 C 6.213659 5.420077 4.050524 4.371516 3.888075 24 H 6.192712 5.406904 4.205145 4.768701 3.908232 25 H 8.329384 7.449748 6.050147 6.285291 5.566098 26 H 8.961609 8.125439 6.612919 6.423157 6.366200 27 H 7.726793 7.063162 5.625925 5.098294 5.847177 28 H 5.354846 4.860738 3.567678 3.034116 4.300326 29 C 1.503010 2.505588 3.959409 4.378169 4.956607 30 H 2.161671 3.249521 4.620849 5.167937 5.621533 31 H 2.161550 3.210609 4.581954 4.767838 5.677066 32 H 2.160009 2.656035 4.174078 4.649106 4.860814 33 H 1.088760 2.096018 2.837061 3.135558 4.273065 34 H 2.064986 1.093857 2.208679 2.799699 2.535841 6 7 8 9 10 6 H 0.000000 7 H 1.769634 0.000000 8 H 1.766075 1.770725 0.000000 9 Si 3.835472 3.000346 3.076540 0.000000 10 C 4.535314 3.827156 3.106506 1.893252 0.000000 11 H 5.585809 4.712895 4.145385 2.510710 1.096220 12 H 4.668425 4.366927 3.299346 2.488263 1.095981 13 H 4.271664 3.486054 2.621200 2.525080 1.095942 14 C 5.368564 4.737831 4.853604 1.898317 3.085183 15 H 6.221616 5.358722 5.548357 2.488443 3.355134 16 H 5.487135 4.936778 5.315644 2.529664 4.051507 17 H 5.714251 5.356438 5.148126 2.523320 3.230098 18 C 4.368643 2.871388 3.769883 1.897855 3.111149 19 C 4.905661 3.490659 4.763170 2.879266 4.420858 20 C 5.794052 4.248103 5.714801 4.194401 5.551604 21 C 6.183906 4.472422 5.855713 4.729191 5.693271 22 C 5.776798 4.009729 5.090763 4.213174 4.759428 23 C 4.883111 3.195499 3.994308 2.905607 3.376899 24 H 4.939938 3.382731 3.709544 3.036568 2.856589 25 H 6.418447 4.668492 5.598860 5.061063 5.292440 26 H 7.060443 5.364064 6.800948 5.816181 6.737930 27 H 6.446153 5.030314 6.585503 5.033384 6.524829 28 H 4.976167 3.867666 5.080709 2.991958 4.771765 29 C 5.008080 5.963601 5.023719 4.863740 5.110800 30 H 5.803900 6.615881 5.530171 5.177242 5.107297 31 H 5.638498 6.641743 5.894588 5.536340 6.016677 32 H 4.729901 5.930644 4.838309 5.342593 5.463087 33 H 4.696857 5.029848 4.551842 3.139634 3.878798 34 H 2.389676 3.612317 2.662383 3.808034 4.205575 11 12 13 14 15 11 H 0.000000 12 H 1.772526 0.000000 13 H 1.770217 1.764693 0.000000 14 C 3.222847 3.357401 4.052312 0.000000 15 H 3.133987 3.791404 4.313074 1.096745 0.000000 16 H 4.277846 4.315143 4.941634 1.096454 1.767742 17 H 3.366823 3.145546 4.285829 1.094917 1.766696 18 C 3.395314 4.052132 3.300534 3.058809 3.154019 19 C 4.675589 5.279705 4.687684 3.472782 3.542345 20 C 5.711035 6.494441 5.663321 4.796260 4.704218 21 C 5.762117 6.730153 5.587371 5.610839 5.413579 22 C 4.790555 5.832128 4.496061 5.374573 5.174321 23 C 3.497630 4.442396 3.186949 4.232935 4.144681 24 H 2.931992 3.918644 2.429280 4.509470 4.429559 25 H 5.245159 6.367330 4.865591 6.294471 6.040720 26 H 6.766266 7.787060 6.578709 6.651060 6.403206 27 H 6.689281 7.422914 6.694459 5.397945 5.311753 28 H 5.087725 5.473841 5.205769 3.138025 3.368201 29 C 5.887933 4.312638 5.675053 4.884228 5.875635 30 H 5.747019 4.175038 5.733944 5.049622 5.926695 31 H 6.755158 5.278323 6.641953 5.300574 6.304746 32 H 6.339690 4.653065 5.837072 5.683724 6.689639 33 H 4.512538 3.409389 4.698170 2.730826 3.751628 34 H 5.259865 3.786080 4.332761 4.804254 5.810920 16 17 18 19 20 16 H 0.000000 17 H 1.769504 0.000000 18 C 3.366748 4.024262 0.000000 19 C 3.341876 4.543367 1.408889 0.000000 20 C 4.628747 5.882522 2.448540 1.395494 0.000000 21 C 5.664572 6.666671 2.832237 2.417608 1.396611 22 C 5.688275 6.338193 2.447131 2.782652 2.413015 23 C 4.696196 5.117142 1.406855 2.403262 2.784606 24 H 5.169039 5.229265 2.163690 3.396954 3.871948 25 H 6.693841 7.207553 3.426775 3.869985 3.400366 26 H 6.657010 7.716901 3.919345 3.404068 2.158541 27 H 5.032263 6.482707 3.428693 2.155321 1.087350 28 H 2.684898 4.174034 2.167443 1.088891 2.140906 29 C 5.066434 4.211937 6.658252 7.265214 8.626661 30 H 5.388107 4.209083 7.052659 7.769700 9.152587 31 H 5.282232 4.618760 7.266688 7.701403 9.053527 32 H 5.893685 5.107267 7.067369 7.730504 9.048004 33 H 2.876318 2.145853 4.896029 5.388439 6.778719 34 H 5.019505 4.676376 5.219810 5.899139 7.108126 21 22 23 24 25 21 C 0.000000 22 C 1.395539 0.000000 23 C 2.418978 1.396987 0.000000 24 H 3.394995 2.142804 1.087537 0.000000 25 H 2.156456 1.087354 2.155864 2.460423 0.000000 26 H 1.087108 2.157935 3.405574 4.291021 2.487514 27 H 2.157494 3.400240 3.871937 4.959296 4.301559 28 H 3.394315 3.871316 3.398382 4.310786 4.958669 29 C 9.388446 8.948246 7.641133 7.529495 9.739787 30 H 9.855282 9.322438 7.966774 7.753871 10.069341 31 H 9.935017 9.623318 8.359650 8.353030 10.476248 32 H 9.731260 9.234690 7.945427 7.770260 9.969007 33 H 7.629933 7.308468 6.037669 6.103129 8.190535 34 H 7.683488 7.192452 5.997988 5.894985 7.906027 26 27 28 29 30 26 H 0.000000 27 H 2.488147 0.000000 28 H 4.289783 2.458278 0.000000 29 C 10.450758 9.208268 6.828358 0.000000 30 H 10.935042 9.787866 7.385915 1.098642 0.000000 31 H 10.980999 9.528126 7.126945 1.099052 1.760639 32 H 10.776459 9.659214 7.369367 1.095626 1.774768 33 H 8.696048 7.333828 4.893048 2.205271 2.566591 34 H 8.688814 7.769024 5.710720 2.680154 3.477475 31 32 33 34 31 H 0.000000 32 H 1.773963 0.000000 33 H 2.584435 3.106201 0.000000 34 H 3.424496 2.363151 3.044714 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2628044 0.3039091 0.2991188 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9616446717 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 5.00D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001171 -0.000795 -0.000590 Rot= 1.000000 0.000070 0.000004 0.000020 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936990903 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004361063 0.006755749 -0.006615088 2 6 0.003610964 -0.005980141 0.007250596 3 6 0.001441278 -0.004431037 -0.000533073 4 1 -0.000663347 0.002989556 0.000509989 5 6 0.000473765 0.000266339 0.000159124 6 1 -0.000053523 -0.000012116 0.000002299 7 1 0.000002385 -0.000025020 0.000020823 8 1 -0.000024880 -0.000009074 -0.000005526 9 14 -0.000951061 0.000318521 0.000003431 10 6 0.000149541 -0.000226714 0.000068442 11 1 0.000070975 -0.000017769 0.000053942 12 1 -0.000134917 0.000324584 0.000051462 13 1 0.000001159 -0.000009250 -0.000031647 14 6 0.000451943 0.000059081 -0.000045951 15 1 0.000095792 0.000019847 -0.000006453 16 1 -0.000010616 -0.000049923 -0.000018726 17 1 -0.000048215 0.000120715 0.000094750 18 6 0.000916422 -0.001362643 -0.000735312 19 6 -0.000039515 -0.000101790 0.000130398 20 6 -0.000133590 -0.000126041 0.000109263 21 6 -0.000382548 0.000465529 0.000095962 22 6 0.000129265 0.000014406 -0.000212373 23 6 -0.000048978 0.000625064 0.000147780 24 1 -0.000011446 0.000065603 0.000019267 25 1 0.000032873 -0.000083914 -0.000047655 26 1 -0.000031984 0.000035980 0.000007036 27 1 0.000033714 -0.000143535 -0.000041225 28 1 -0.000101154 0.000295340 0.000136358 29 6 -0.000496886 0.000318607 -0.000403137 30 1 -0.000034910 -0.000082494 -0.000026272 31 1 -0.000102603 0.000054824 0.000014666 32 1 0.000077484 0.000005741 -0.000020879 33 1 -0.000246443 0.000341999 -0.000203722 34 1 0.000390119 -0.000416022 0.000071453 ------------------------------------------------------------------- Cartesian Forces: Max 0.007250596 RMS 0.001561250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011348658 RMS 0.000909772 Search for a local minimum. Step number 21 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00890410 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01135 0.00000 0.05000 0.05000 2.56061 R2 2.84028 0.00060 0.00000 0.00266 0.00266 2.84294 R3 2.05746 0.00028 0.00000 0.00121 0.00121 2.05867 R4 2.87112 0.00061 0.00000 0.00267 0.00267 2.87378 R5 2.06709 0.00033 0.00000 0.00148 0.00148 2.06857 R6 2.08398 0.00001 0.00000 0.00003 0.00003 2.08402 R7 2.92910 -0.00001 0.00000 -0.00003 -0.00003 2.92907 R8 3.63951 0.00001 0.00000 0.00004 0.00004 3.63955 R9 2.07472 -0.00001 0.00000 -0.00004 -0.00004 2.07468 R10 2.06806 0.00001 0.00000 0.00006 0.00006 2.06812 R11 2.07310 0.00002 0.00000 0.00010 0.00010 2.07320 R12 3.57773 -0.00002 0.00000 -0.00009 -0.00009 3.57764 R13 3.58730 0.00006 0.00000 0.00025 0.00025 3.58755 R14 3.58643 0.00003 0.00000 0.00012 0.00012 3.58654 R15 2.07155 0.00000 0.00000 0.00002 0.00002 2.07157 R16 2.07110 0.00001 0.00000 0.00005 0.00005 2.07116 R17 2.07103 -0.00001 0.00000 -0.00005 -0.00005 2.07098 R18 2.07255 0.00001 0.00000 0.00002 0.00002 2.07257 R19 2.07200 -0.00001 0.00000 -0.00003 -0.00003 2.07197 R20 2.06909 0.00000 0.00000 0.00002 0.00002 2.06911 R21 2.66241 -0.00022 0.00000 -0.00096 -0.00096 2.66145 R22 2.65857 -0.00018 0.00000 -0.00078 -0.00078 2.65779 R23 2.63710 -0.00016 0.00000 -0.00071 -0.00071 2.63639 R24 2.05771 -0.00002 0.00000 -0.00009 -0.00009 2.05761 R25 2.63921 -0.00023 0.00000 -0.00101 -0.00101 2.63820 R26 2.05479 -0.00001 0.00000 -0.00006 -0.00006 2.05473 R27 2.63719 -0.00030 0.00000 -0.00130 -0.00130 2.63588 R28 2.05434 -0.00002 0.00000 -0.00009 -0.00009 2.05425 R29 2.63992 -0.00017 0.00000 -0.00074 -0.00074 2.63918 R30 2.05480 -0.00002 0.00000 -0.00008 -0.00008 2.05472 R31 2.05515 -0.00001 0.00000 -0.00006 -0.00006 2.05509 R32 2.07613 0.00000 0.00000 -0.00002 -0.00002 2.07612 R33 2.07691 -0.00002 0.00000 -0.00009 -0.00009 2.07682 R34 2.07043 -0.00001 0.00000 -0.00003 -0.00003 2.07041 A1 2.17046 0.00048 0.00000 0.00211 0.00211 2.17257 A2 2.09294 0.00015 0.00000 0.00067 0.00067 2.09361 A3 2.01917 -0.00063 0.00000 -0.00277 -0.00277 2.01641 A4 2.25088 0.00030 0.00000 0.00133 0.00133 2.25221 A5 2.03550 0.00030 0.00000 0.00127 0.00127 2.03678 A6 1.99675 -0.00059 0.00000 -0.00261 -0.00261 1.99414 A7 1.88854 0.00003 0.00000 0.00007 0.00007 1.88861 A8 1.90177 0.00043 0.00000 0.00086 0.00086 1.90262 A9 2.02982 0.00005 0.00000 0.00112 0.00112 2.03094 A10 1.84434 0.00079 0.00000 0.00054 0.00054 1.84487 A11 1.88274 -0.00123 0.00000 -0.00273 -0.00273 1.88002 A12 1.90765 -0.00002 0.00000 0.00008 0.00007 1.90773 A13 1.93158 0.00000 0.00000 0.00001 0.00001 1.93159 A14 1.95297 0.00006 0.00000 0.00025 0.00025 1.95321 A15 1.94530 -0.00003 0.00000 -0.00014 -0.00014 1.94516 A16 1.87884 0.00000 0.00000 -0.00001 -0.00001 1.87884 A17 1.87005 -0.00002 0.00000 -0.00007 -0.00007 1.86998 A18 1.88160 -0.00001 0.00000 -0.00005 -0.00005 1.88156 A19 1.90295 0.00036 0.00000 0.00160 0.00160 1.90455 A20 1.98325 -0.00010 0.00000 -0.00046 -0.00046 1.98279 A21 1.87737 -0.00017 0.00000 -0.00074 -0.00074 1.87663 A22 1.90096 0.00012 0.00000 0.00053 0.00053 1.90149 A23 1.92507 0.00003 0.00000 0.00015 0.00015 1.92522 A24 1.87392 -0.00026 0.00000 -0.00113 -0.00113 1.87279 A25 1.94508 -0.00010 0.00000 -0.00045 -0.00045 1.94463 A26 1.91641 0.00009 0.00000 0.00041 0.00041 1.91682 A27 1.96414 0.00002 0.00000 0.00007 0.00007 1.96421 A28 1.88340 -0.00009 0.00000 -0.00037 -0.00037 1.88303 A29 1.87987 0.00001 0.00000 0.00005 0.00005 1.87992 A30 1.87165 0.00007 0.00000 0.00029 0.00029 1.87194 A31 1.91010 -0.00001 0.00000 -0.00006 -0.00006 1.91004 A32 1.96358 -0.00008 0.00000 -0.00034 -0.00034 1.96324 A33 1.95670 0.00014 0.00000 0.00063 0.00063 1.95733 A34 1.87476 0.00000 0.00000 0.00001 0.00001 1.87477 A35 1.87506 -0.00006 0.00000 -0.00025 -0.00025 1.87481 A36 1.87976 0.00000 0.00000 -0.00001 -0.00001 1.87975 A37 2.10077 0.00002 0.00000 0.00010 0.00010 2.10087 A38 2.13631 0.00003 0.00000 0.00012 0.00012 2.13643 A39 2.04536 -0.00003 0.00000 -0.00014 -0.00014 2.04522 A40 2.12309 -0.00001 0.00000 -0.00003 -0.00003 2.12306 A41 2.09177 0.00000 0.00000 0.00002 0.00002 2.09179 A42 2.06831 0.00000 0.00000 0.00002 0.00002 2.06833 A43 2.09378 0.00002 0.00000 0.00008 0.00008 2.09386 A44 2.09374 -0.00001 0.00000 -0.00002 -0.00002 2.09372 A45 2.09566 -0.00001 0.00000 -0.00005 -0.00005 2.09561 A46 2.08717 0.00000 0.00000 0.00001 0.00001 2.08719 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09830 0.00000 0.00000 -0.00001 -0.00001 2.09829 A49 2.09522 0.00001 0.00000 0.00002 0.00002 2.09525 A50 2.09553 -0.00001 0.00000 -0.00004 -0.00004 2.09550 A51 2.09243 0.00000 0.00000 0.00001 0.00001 2.09244 A52 2.12172 0.00001 0.00000 0.00006 0.00006 2.12179 A53 2.09046 -0.00001 0.00000 -0.00003 -0.00003 2.09043 A54 2.07100 -0.00001 0.00000 -0.00003 -0.00003 2.07097 A55 1.94487 0.00010 0.00000 0.00042 0.00042 1.94529 A56 1.94426 0.00008 0.00000 0.00037 0.00037 1.94462 A57 1.94576 -0.00009 0.00000 -0.00041 -0.00041 1.94535 A58 1.85836 -0.00008 0.00000 -0.00034 -0.00034 1.85803 A59 1.88428 -0.00002 0.00000 -0.00007 -0.00007 1.88421 A60 1.88252 0.00000 0.00000 0.00001 0.00001 1.88253 D1 3.12298 -0.00042 0.00000 0.00030 0.00030 3.12328 D2 -0.03007 0.00044 0.00000 -0.00023 -0.00023 -0.03031 D3 0.02081 -0.00049 0.00000 0.00001 0.00001 0.02082 D4 -3.13223 0.00037 0.00000 -0.00053 -0.00053 -3.13276 D5 2.17025 -0.00013 0.00000 -0.00056 -0.00056 2.16969 D6 -2.04026 -0.00010 0.00000 -0.00046 -0.00046 -2.04072 D7 0.06366 -0.00011 0.00000 -0.00048 -0.00048 0.06318 D8 -1.00926 -0.00005 0.00000 -0.00021 -0.00021 -1.00947 D9 1.06340 -0.00002 0.00000 -0.00011 -0.00011 1.06329 D10 -3.11586 -0.00003 0.00000 -0.00013 -0.00013 -3.11599 D11 -1.39626 0.00191 0.00000 0.00000 0.00000 -1.39626 D12 2.88961 0.00074 0.00000 -0.00111 -0.00111 2.88850 D13 0.72483 0.00036 0.00000 -0.00275 -0.00276 0.72207 D14 1.75657 0.00106 0.00000 0.00050 0.00050 1.75708 D15 -0.24074 -0.00011 0.00000 -0.00060 -0.00060 -0.24134 D16 -2.40552 -0.00049 0.00000 -0.00225 -0.00225 -2.40777 D17 0.97542 0.00006 0.00000 -0.00058 -0.00058 0.97484 D18 3.07086 0.00010 0.00000 -0.00042 -0.00042 3.07044 D19 -1.10386 0.00010 0.00000 -0.00041 -0.00041 -1.10427 D20 -1.05044 -0.00059 0.00000 -0.00135 -0.00135 -1.05179 D21 1.04500 -0.00055 0.00000 -0.00119 -0.00119 1.04381 D22 -3.12972 -0.00055 0.00000 -0.00118 -0.00118 -3.13090 D23 -3.07238 0.00043 0.00000 0.00150 0.00150 -3.07088 D24 -0.97694 0.00047 0.00000 0.00167 0.00167 -0.97528 D25 1.13152 0.00047 0.00000 0.00168 0.00168 1.13320 D26 1.04058 0.00052 0.00000 0.00122 0.00122 1.04180 D27 -1.08325 0.00017 0.00000 -0.00031 -0.00031 -1.08356 D28 3.12818 0.00067 0.00000 0.00187 0.00187 3.13005 D29 -3.11845 -0.00036 0.00000 -0.00005 -0.00006 -3.11851 D30 1.04091 -0.00071 0.00000 -0.00159 -0.00159 1.03932 D31 -1.03085 -0.00021 0.00000 0.00059 0.00059 -1.03026 D32 -1.12117 -0.00009 0.00000 -0.00083 -0.00083 -1.12200 D33 3.03819 -0.00044 0.00000 -0.00237 -0.00237 3.03582 D34 0.96643 0.00006 0.00000 -0.00019 -0.00019 0.96625 D35 -3.04970 -0.00013 0.00000 -0.00058 -0.00058 -3.05028 D36 -0.96382 -0.00024 0.00000 -0.00106 -0.00106 -0.96488 D37 1.11954 -0.00008 0.00000 -0.00036 -0.00036 1.11918 D38 -0.87671 0.00006 0.00000 0.00024 0.00024 -0.87646 D39 1.20918 -0.00005 0.00000 -0.00024 -0.00024 1.20894 D40 -2.99064 0.00010 0.00000 0.00046 0.00046 -2.99018 D41 1.17570 -0.00017 0.00000 -0.00073 -0.00073 1.17497 D42 -3.02161 -0.00027 0.00000 -0.00121 -0.00121 -3.02282 D43 -0.93824 -0.00012 0.00000 -0.00051 -0.00051 -0.93875 D44 -2.94552 0.00039 0.00000 0.00172 0.00172 -2.94380 D45 -0.86286 0.00033 0.00000 0.00147 0.00147 -0.86138 D46 1.25900 0.00038 0.00000 0.00167 0.00167 1.26067 D47 1.21274 -0.00009 0.00000 -0.00041 -0.00041 1.21233 D48 -2.98779 -0.00015 0.00000 -0.00065 -0.00065 -2.98844 D49 -0.86593 -0.00010 0.00000 -0.00045 -0.00045 -0.86639 D50 -0.87178 -0.00005 0.00000 -0.00023 -0.00023 -0.87201 D51 1.21088 -0.00011 0.00000 -0.00048 -0.00048 1.21040 D52 -2.95045 -0.00006 0.00000 -0.00028 -0.00028 -2.95073 D53 1.25630 -0.00008 0.00000 -0.00033 -0.00033 1.25597 D54 -1.84291 -0.00057 0.00000 -0.00250 -0.00250 -1.84541 D55 -2.95342 0.00028 0.00000 0.00124 0.00124 -2.95218 D56 0.23055 -0.00021 0.00000 -0.00092 -0.00092 0.22963 D57 -0.88440 0.00029 0.00000 0.00129 0.00129 -0.88311 D58 2.29957 -0.00020 0.00000 -0.00087 -0.00087 2.29870 D59 -3.10150 -0.00042 0.00000 -0.00186 -0.00186 -3.10336 D60 0.03501 -0.00020 0.00000 -0.00088 -0.00088 0.03413 D61 -0.00013 0.00004 0.00000 0.00020 0.00020 0.00006 D62 3.13637 0.00027 0.00000 0.00118 0.00118 3.13755 D63 3.10247 0.00043 0.00000 0.00190 0.00190 3.10437 D64 -0.04156 0.00033 0.00000 0.00145 0.00145 -0.04011 D65 0.00199 -0.00005 0.00000 -0.00021 -0.00021 0.00178 D66 3.14114 -0.00015 0.00000 -0.00066 -0.00066 3.14049 D67 0.00189 -0.00009 0.00000 -0.00040 -0.00040 0.00149 D68 -3.13939 -0.00001 0.00000 -0.00004 -0.00004 -3.13944 D69 -3.13468 -0.00031 0.00000 -0.00137 -0.00137 -3.13605 D70 0.00722 -0.00023 0.00000 -0.00102 -0.00102 0.00620 D71 -0.00544 0.00013 0.00000 0.00059 0.00059 -0.00484 D72 3.14010 0.00006 0.00000 0.00026 0.00026 3.14036 D73 3.13584 0.00006 0.00000 0.00024 0.00024 3.13609 D74 -0.00180 -0.00002 0.00000 -0.00009 -0.00009 -0.00189 D75 0.00726 -0.00014 0.00000 -0.00061 -0.00061 0.00665 D76 -3.13564 -0.00006 0.00000 -0.00026 -0.00026 -3.13590 D77 -3.13828 -0.00006 0.00000 -0.00027 -0.00027 -3.13855 D78 0.00200 0.00002 0.00000 0.00008 0.00008 0.00208 D79 -0.00561 0.00010 0.00000 0.00042 0.00042 -0.00519 D80 3.13840 0.00020 0.00000 0.00086 0.00086 3.13926 D81 3.13730 0.00002 0.00000 0.00007 0.00007 3.13736 D82 -0.00189 0.00012 0.00000 0.00051 0.00051 -0.00137 Item Value Threshold Converged? Maximum Force 0.011349 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.032926 0.001800 NO RMS Displacement 0.008908 0.001200 NO Predicted change in Energy=-5.225498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341143 0.692761 0.299667 2 6 0 0.449210 -0.182672 0.966769 3 6 0 1.532443 0.097462 1.996713 4 1 0 2.448066 0.398352 1.460711 5 6 0 1.888420 -1.222603 2.726921 6 1 0 2.185332 -1.996080 2.006571 7 1 0 2.715763 -1.089629 3.430862 8 1 0 1.030786 -1.614875 3.287450 9 14 0 1.141499 1.460562 3.299965 10 6 0 -0.404163 0.962905 4.273359 11 1 0 -0.715014 1.755699 4.963696 12 1 0 -1.233677 0.773749 3.582443 13 1 0 -0.255092 0.049396 4.860139 14 6 0 0.866256 3.179613 2.542852 15 1 0 0.851452 3.931788 3.340906 16 1 0 1.660606 3.460956 1.841399 17 1 0 -0.087908 3.248081 2.010175 18 6 0 2.638017 1.587813 4.460278 19 6 0 3.842542 2.161090 4.008606 20 6 0 4.972575 2.227312 4.824079 21 6 0 4.926676 1.715930 6.122312 22 6 0 3.745162 1.146235 6.596735 23 6 0 2.619469 1.082298 5.772599 24 1 0 1.710873 0.631431 6.164825 25 1 0 3.699201 0.750389 7.608389 26 1 0 5.805411 1.764613 6.760399 27 1 0 5.887967 2.677741 4.448011 28 1 0 3.906417 2.562460 2.998457 29 6 0 -1.373071 0.300521 -0.722365 30 1 0 -2.366236 0.690718 -0.460898 31 1 0 -1.130200 0.706728 -1.714245 32 1 0 -1.451634 -0.788321 -0.815192 33 1 0 -0.225999 1.763585 0.463600 34 1 0 0.293866 -1.245379 0.755219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.597050 1.520741 0.000000 4 H 3.035521 2.139391 1.102814 0.000000 5 C 3.811972 2.500183 1.549998 2.131663 0.000000 6 H 4.065275 2.717307 2.193007 2.469878 1.097874 7 H 4.725036 3.468658 2.205950 2.483394 1.094400 8 H 4.016742 2.788368 2.202218 3.065737 1.097090 9 Si 3.433589 2.936542 1.925966 2.493644 2.843526 10 C 3.983362 3.601962 3.111681 4.045358 3.524749 11 H 4.798206 4.592181 4.074777 4.911046 4.544371 12 H 3.402910 3.254013 3.259345 4.265900 3.803265 13 H 4.606433 3.963360 3.375915 4.357172 3.280738 14 C 3.560073 3.736699 3.200270 3.377656 4.523075 15 H 4.600294 4.767294 4.119788 4.309231 5.293394 16 H 3.747912 3.938081 3.369517 3.185053 4.771978 17 H 3.085389 3.625915 3.542897 3.854093 4.940305 18 C 5.194920 4.486657 3.084249 3.232383 3.385980 19 C 5.780608 5.124518 3.693620 3.397583 4.112260 20 C 7.145680 6.414646 4.936068 4.585900 5.080550 21 C 7.918332 7.087454 5.582188 5.441511 5.421684 22 C 7.520412 6.657763 5.211167 5.349816 4.902484 23 C 6.234576 5.422745 4.050783 4.369157 3.888850 24 H 6.214065 5.410577 4.205962 4.767228 3.910006 25 H 8.351354 7.452795 6.050790 6.283567 5.567796 26 H 8.981651 8.126928 6.612893 6.420680 6.366728 27 H 7.742785 7.062654 5.624704 5.094359 5.845615 28 H 5.368520 4.859607 3.565874 3.028995 4.297993 29 C 1.504419 2.531275 3.984548 4.401872 4.985459 30 H 2.163208 3.275329 4.646666 5.191875 5.650229 31 H 2.163018 3.236264 4.607828 4.793686 5.705991 32 H 2.160950 2.674959 4.194775 4.668575 4.887855 33 H 1.089402 2.120614 2.866796 3.163655 4.302407 34 H 2.089772 1.094638 2.208756 2.800026 2.535888 6 7 8 9 10 6 H 0.000000 7 H 1.769637 0.000000 8 H 1.766054 1.770762 0.000000 9 Si 3.835469 2.999818 3.077454 0.000000 10 C 4.538657 3.828399 3.110634 1.893206 0.000000 11 H 5.588599 4.713353 4.149504 2.510328 1.096227 12 H 4.673858 4.369580 3.304593 2.488567 1.096010 13 H 4.275803 3.488006 2.626143 2.525074 1.095917 14 C 5.367993 4.736630 4.854752 1.898451 3.085841 15 H 6.220876 5.357086 5.549818 2.488526 3.355637 16 H 5.484693 4.934326 5.315242 2.529519 4.051908 17 H 5.715668 5.356739 5.150850 2.523931 3.231725 18 C 4.366908 2.869571 3.770402 1.897916 3.111319 19 C 4.902708 3.488637 4.762767 2.878983 4.420435 20 C 5.791727 4.246922 5.715009 4.193802 5.550795 21 C 6.183308 4.472493 5.857360 4.728469 5.692409 22 C 5.777267 4.010174 5.093420 4.212666 4.759053 23 C 4.883425 3.195351 3.996826 2.905408 3.377029 24 H 4.941659 3.383253 3.713178 3.036292 2.856729 25 H 6.419910 4.669534 5.602270 5.060504 5.291993 26 H 7.060217 5.364554 6.802894 5.815422 6.736982 27 H 6.443193 5.028970 6.585261 5.032742 6.523961 28 H 4.972550 3.865538 5.079656 2.991631 4.771274 29 C 5.038224 5.991692 5.052315 4.883430 5.131743 30 H 5.833015 6.643956 5.559284 5.200092 5.131960 31 H 5.669426 6.670116 5.922555 5.556184 6.036900 32 H 4.759049 5.957093 4.865930 5.358762 5.482457 33 H 4.725501 5.059588 4.579043 3.163359 3.897062 34 H 2.388949 3.612328 2.663039 3.810030 4.212016 11 12 13 14 15 11 H 0.000000 12 H 1.772314 0.000000 13 H 1.770232 1.764886 0.000000 14 C 3.223110 3.358370 4.052839 0.000000 15 H 3.134107 3.792006 4.313406 1.096757 0.000000 16 H 4.277875 4.316155 4.941805 1.096440 1.767748 17 H 3.368049 3.147560 4.287404 1.094926 1.766549 18 C 3.394765 4.052568 3.301014 3.057693 3.152622 19 C 4.674168 5.279614 4.687746 3.470461 3.539465 20 C 5.708816 6.494002 5.663313 4.792987 4.699861 21 C 5.759569 6.729679 5.587587 5.607309 5.408669 22 C 4.788678 5.832113 4.496760 5.371843 5.170425 23 C 3.496651 4.442827 3.187878 4.231282 4.142295 24 H 2.931146 3.919097 2.430224 4.508359 4.427808 25 H 5.243123 6.367265 4.866282 6.291770 6.036753 26 H 6.763443 7.786525 6.578955 6.647194 6.397757 27 H 6.686961 7.422412 6.694417 5.394357 5.307052 28 H 5.086320 5.473672 5.205719 3.135447 3.365284 29 C 5.906088 4.332984 5.698885 4.895446 5.885980 30 H 5.769484 4.199785 5.760353 5.066174 5.942370 31 H 6.772564 5.298123 6.664865 5.312614 6.315259 32 H 6.356901 4.671912 5.860279 5.691535 6.697520 33 H 4.526595 3.423795 4.718988 2.742525 3.760437 34 H 5.266459 3.795190 4.339144 4.806643 5.813753 16 17 18 19 20 16 H 0.000000 17 H 1.769492 0.000000 18 C 3.364896 4.023700 0.000000 19 C 3.338754 4.541334 1.408380 0.000000 20 C 4.624651 5.879500 2.447748 1.395119 0.000000 21 C 5.660260 6.663574 2.831383 2.416872 1.396075 22 C 5.684763 6.336144 2.446469 2.781695 2.411966 23 C 4.693800 5.116282 1.406441 2.402367 2.783496 24 H 5.167277 5.229110 2.163271 3.396049 3.870805 25 H 6.690382 7.205600 3.426076 3.868987 3.399289 26 H 6.652335 7.713399 3.918444 3.403295 2.158018 27 H 5.027766 6.479153 3.427866 2.154941 1.087316 28 H 2.681370 4.171500 2.166955 1.088843 2.140540 29 C 5.075868 4.219778 6.678752 7.283297 8.645390 30 H 5.402801 4.223398 7.075684 7.790211 9.173345 31 H 5.293106 4.627759 7.287009 7.719737 9.072250 32 H 5.899142 5.112239 7.085326 7.745731 9.064539 33 H 2.887677 2.148183 4.920052 5.410924 6.801028 34 H 5.019697 4.681009 5.220104 5.897597 7.106723 21 22 23 24 25 21 C 0.000000 22 C 1.394850 0.000000 23 C 2.418056 1.396594 0.000000 24 H 3.394015 2.142406 1.087506 0.000000 25 H 2.155781 1.087313 2.155484 2.459975 0.000000 26 H 1.087061 2.157268 3.404634 4.289995 2.486737 27 H 2.156952 3.399138 3.870794 4.958119 4.300392 28 H 3.393525 3.870310 3.397495 4.309892 4.957622 29 C 9.409558 8.971107 7.663948 7.553383 9.763799 30 H 9.878071 9.347025 7.991688 7.779881 10.094874 31 H 9.955695 9.645450 8.381760 8.375984 10.499358 32 H 9.751055 9.256666 7.966936 7.793445 9.992769 33 H 7.653323 7.332570 6.061873 6.126762 8.214729 34 H 7.683617 7.194065 6.000051 5.898658 7.908561 26 27 28 29 30 26 H 0.000000 27 H 2.487520 0.000000 28 H 4.288933 2.457852 0.000000 29 C 10.472150 9.225325 6.843528 0.000000 30 H 10.957930 9.807014 7.403833 1.098634 0.000000 31 H 11.001882 9.545311 7.142885 1.099007 1.760375 32 H 10.796840 9.673915 7.381082 1.095612 1.774705 33 H 8.719380 7.354712 4.913304 2.205186 2.566390 34 H 8.689038 7.766695 5.708089 2.711409 3.507643 31 32 33 34 31 H 0.000000 32 H 1.773919 0.000000 33 H 2.584093 3.106399 0.000000 34 H 3.454987 2.392041 3.067436 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2618726 0.3029625 0.2982136 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.9274065825 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000225 -0.000510 0.000860 Rot= 1.000000 -0.000045 -0.000020 -0.000022 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936792647 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011415346 -0.011081691 0.006908153 2 6 -0.012229481 0.011926189 -0.006205496 3 6 0.000461676 -0.003807140 -0.001407621 4 1 -0.000649262 0.002924398 0.000431931 5 6 0.000198082 0.000127187 -0.000025633 6 1 -0.000029217 -0.000040163 -0.000006841 7 1 -0.000016288 0.000058836 -0.000044507 8 1 0.000006439 0.000019001 -0.000015888 9 14 -0.001072271 0.000481054 -0.000083642 10 6 0.000114804 -0.000201464 0.000039059 11 1 0.000095505 -0.000021390 0.000077132 12 1 -0.000063799 0.000295676 0.000023740 13 1 -0.000006179 -0.000028237 -0.000024304 14 6 0.000404586 0.000012949 -0.000060465 15 1 0.000111623 0.000002949 -0.000003555 16 1 -0.000008195 -0.000041487 -0.000025996 17 1 -0.000047745 0.000044104 0.000070432 18 6 0.000536244 -0.001357103 -0.000848423 19 6 0.000026397 0.000066154 -0.000209061 20 6 0.000177620 0.000099701 -0.000139214 21 6 0.000115659 0.000471691 0.000300996 22 6 -0.000093230 -0.000188096 0.000217303 23 6 -0.000378732 0.000448329 0.000262695 24 1 -0.000033175 0.000028217 0.000026406 25 1 0.000016086 -0.000093645 -0.000010153 26 1 0.000007561 0.000038870 0.000027817 27 1 0.000055012 -0.000118773 -0.000055727 28 1 -0.000077505 0.000272201 0.000083910 29 6 0.000788665 -0.000571097 0.000764137 30 1 0.000021734 -0.000019976 0.000150224 31 1 0.000052724 0.000108402 0.000017896 32 1 0.000000160 0.000002770 -0.000101837 33 1 0.000422618 -0.000577762 0.000335914 34 1 -0.000323463 0.000719345 -0.000469386 ------------------------------------------------------------------- Cartesian Forces: Max 0.012229481 RMS 0.002554805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019237601 RMS 0.001488202 Search for a local minimum. Step number 22 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00843695 RMS(Int)= 0.00001134 Iteration 2 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01924 0.00000 -0.05000 -0.05000 2.51061 R2 2.84294 -0.00103 0.00000 -0.00267 -0.00267 2.84027 R3 2.05867 -0.00048 0.00000 -0.00124 -0.00124 2.05744 R4 2.87378 -0.00114 0.00000 -0.00297 -0.00297 2.87081 R5 2.06857 -0.00056 0.00000 -0.00146 -0.00146 2.06711 R6 2.08402 0.00005 0.00000 0.00012 0.00012 2.08414 R7 2.92907 -0.00014 0.00000 -0.00037 -0.00037 2.92870 R8 3.63955 -0.00005 0.00000 -0.00014 -0.00014 3.63941 R9 2.07468 0.00002 0.00000 0.00006 0.00006 2.07474 R10 2.06812 -0.00003 0.00000 -0.00009 -0.00009 2.06803 R11 2.07320 -0.00002 0.00000 -0.00004 -0.00004 2.07316 R12 3.57764 -0.00007 0.00000 -0.00018 -0.00018 3.57746 R13 3.58755 -0.00004 0.00000 -0.00010 -0.00010 3.58745 R14 3.58654 0.00005 0.00000 0.00012 0.00012 3.58666 R15 2.07157 0.00001 0.00000 0.00002 0.00002 2.07159 R16 2.07116 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07098 0.00001 0.00000 0.00002 0.00002 2.07100 R18 2.07257 0.00000 0.00000 -0.00001 -0.00001 2.07256 R19 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R20 2.06911 0.00001 0.00000 0.00003 0.00003 2.06914 R21 2.66145 0.00026 0.00000 0.00067 0.00067 2.66212 R22 2.65779 0.00022 0.00000 0.00058 0.00058 2.65837 R23 2.63639 0.00021 0.00000 0.00055 0.00055 2.63694 R24 2.05761 0.00002 0.00000 0.00005 0.00005 2.05767 R25 2.63820 0.00028 0.00000 0.00074 0.00074 2.63894 R26 2.05473 0.00002 0.00000 0.00005 0.00005 2.05478 R27 2.63588 0.00035 0.00000 0.00091 0.00091 2.63680 R28 2.05425 0.00002 0.00000 0.00006 0.00006 2.05431 R29 2.63918 0.00022 0.00000 0.00058 0.00058 2.63976 R30 2.05472 0.00002 0.00000 0.00006 0.00006 2.05478 R31 2.05509 0.00002 0.00000 0.00006 0.00006 2.05515 R32 2.07612 0.00001 0.00000 0.00003 0.00003 2.07614 R33 2.07682 0.00003 0.00000 0.00008 0.00008 2.07691 R34 2.07041 0.00001 0.00000 0.00002 0.00002 2.07043 A1 2.17257 -0.00082 0.00000 -0.00213 -0.00213 2.17044 A2 2.09361 -0.00024 0.00000 -0.00062 -0.00062 2.09298 A3 2.01641 0.00106 0.00000 0.00275 0.00275 2.01916 A4 2.25221 -0.00044 0.00000 -0.00116 -0.00116 2.25105 A5 2.03678 -0.00050 0.00000 -0.00133 -0.00133 2.03545 A6 1.99414 0.00095 0.00000 0.00248 0.00248 1.99662 A7 1.88861 0.00013 0.00000 0.00029 0.00029 1.88890 A8 1.90262 0.00025 0.00000 0.00006 0.00006 1.90268 A9 2.03094 -0.00017 0.00000 0.00007 0.00007 2.03100 A10 1.84487 0.00075 0.00000 0.00027 0.00027 1.84514 A11 1.88002 -0.00119 0.00000 -0.00156 -0.00156 1.87846 A12 1.90773 0.00030 0.00000 0.00087 0.00087 1.90859 A13 1.93159 0.00005 0.00000 0.00013 0.00013 1.93172 A14 1.95321 -0.00009 0.00000 -0.00024 -0.00024 1.95297 A15 1.94516 -0.00002 0.00000 -0.00004 -0.00004 1.94511 A16 1.87884 0.00003 0.00000 0.00009 0.00009 1.87892 A17 1.86998 -0.00002 0.00000 -0.00004 -0.00004 1.86994 A18 1.88156 0.00005 0.00000 0.00012 0.00012 1.88168 A19 1.90455 0.00034 0.00000 0.00089 0.00089 1.90544 A20 1.98279 -0.00018 0.00000 -0.00047 -0.00047 1.98232 A21 1.87663 -0.00013 0.00000 -0.00034 -0.00034 1.87630 A22 1.90149 0.00015 0.00000 0.00038 0.00038 1.90187 A23 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A24 1.87279 -0.00019 0.00000 -0.00049 -0.00049 1.87230 A25 1.94463 -0.00010 0.00000 -0.00025 -0.00025 1.94438 A26 1.91682 0.00001 0.00000 0.00003 0.00003 1.91685 A27 1.96421 0.00003 0.00000 0.00009 0.00009 1.96430 A28 1.88303 -0.00003 0.00000 -0.00007 -0.00007 1.88296 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87194 0.00008 0.00000 0.00020 0.00020 1.87215 A31 1.91004 -0.00002 0.00000 -0.00005 -0.00005 1.91000 A32 1.96324 -0.00005 0.00000 -0.00013 -0.00013 1.96311 A33 1.95733 0.00005 0.00000 0.00012 0.00012 1.95745 A34 1.87477 0.00000 0.00000 0.00000 0.00000 1.87478 A35 1.87481 0.00000 0.00000 0.00001 0.00001 1.87481 A36 1.87975 0.00002 0.00000 0.00005 0.00005 1.87980 A37 2.10087 -0.00001 0.00000 -0.00003 -0.00003 2.10085 A38 2.13643 0.00000 0.00000 -0.00001 -0.00001 2.13642 A39 2.04522 0.00003 0.00000 0.00007 0.00007 2.04529 A40 2.12306 0.00001 0.00000 0.00002 0.00002 2.12307 A41 2.09179 0.00001 0.00000 0.00002 0.00002 2.09181 A42 2.06833 -0.00001 0.00000 -0.00003 -0.00003 2.06830 A43 2.09386 -0.00001 0.00000 -0.00002 -0.00002 2.09384 A44 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A45 2.09561 0.00001 0.00000 0.00002 0.00002 2.09563 A46 2.08719 -0.00001 0.00000 -0.00003 -0.00003 2.08716 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09829 0.00001 0.00000 0.00003 0.00003 2.09831 A49 2.09525 -0.00001 0.00000 -0.00003 -0.00003 2.09521 A50 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09243 A52 2.12179 0.00000 0.00000 -0.00001 -0.00001 2.12178 A53 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A54 2.07097 0.00000 0.00000 -0.00001 -0.00001 2.07096 A55 1.94529 -0.00018 0.00000 -0.00048 -0.00048 1.94481 A56 1.94462 -0.00012 0.00000 -0.00032 -0.00032 1.94430 A57 1.94535 0.00016 0.00000 0.00042 0.00042 1.94577 A58 1.85803 0.00012 0.00000 0.00031 0.00031 1.85834 A59 1.88421 0.00002 0.00000 0.00005 0.00005 1.88427 A60 1.88253 0.00001 0.00000 0.00003 0.00003 1.88256 D1 3.12328 -0.00039 0.00000 0.00021 0.00021 3.12349 D2 -0.03031 0.00042 0.00000 -0.00013 -0.00013 -0.03044 D3 0.02082 -0.00046 0.00000 0.00004 0.00004 0.02086 D4 -3.13276 0.00036 0.00000 -0.00030 -0.00030 -3.13306 D5 2.16969 -0.00007 0.00000 -0.00018 -0.00018 2.16951 D6 -2.04072 -0.00012 0.00000 -0.00032 -0.00032 -2.04104 D7 0.06318 -0.00008 0.00000 -0.00021 -0.00021 0.06297 D8 -1.00947 -0.00003 0.00000 -0.00008 -0.00008 -1.00955 D9 1.06329 -0.00008 0.00000 -0.00022 -0.00022 1.06307 D10 -3.11599 -0.00004 0.00000 -0.00011 -0.00011 -3.11610 D11 -1.39626 0.00185 0.00000 0.00000 0.00000 -1.39626 D12 2.88850 0.00077 0.00000 -0.00050 -0.00050 2.88800 D13 0.72207 0.00028 0.00000 -0.00177 -0.00177 0.72031 D14 1.75708 0.00106 0.00000 0.00036 0.00036 1.75744 D15 -0.24134 -0.00003 0.00000 -0.00014 -0.00014 -0.24148 D16 -2.40777 -0.00052 0.00000 -0.00141 -0.00141 -2.40918 D17 0.97484 0.00014 0.00000 -0.00012 -0.00012 0.97472 D18 3.07044 0.00016 0.00000 -0.00008 -0.00008 3.07036 D19 -1.10427 0.00014 0.00000 -0.00013 -0.00013 -1.10440 D20 -1.05179 -0.00052 0.00000 -0.00062 -0.00062 -1.05241 D21 1.04381 -0.00050 0.00000 -0.00059 -0.00059 1.04323 D22 -3.13090 -0.00052 0.00000 -0.00063 -0.00063 -3.13153 D23 -3.07088 0.00033 0.00000 0.00063 0.00063 -3.07025 D24 -0.97528 0.00034 0.00000 0.00067 0.00067 -0.97461 D25 1.13320 0.00033 0.00000 0.00062 0.00062 1.13382 D26 1.04180 0.00048 0.00000 0.00064 0.00064 1.04244 D27 -1.08356 0.00017 0.00000 -0.00017 -0.00017 -1.08373 D28 3.13005 0.00060 0.00000 0.00094 0.00094 3.13099 D29 -3.11851 -0.00039 0.00000 -0.00014 -0.00014 -3.11865 D30 1.03932 -0.00070 0.00000 -0.00096 -0.00096 1.03836 D31 -1.03026 -0.00027 0.00000 0.00016 0.00016 -1.03010 D32 -1.12200 0.00002 0.00000 -0.00021 -0.00021 -1.12222 D33 3.03582 -0.00030 0.00000 -0.00103 -0.00103 3.03480 D34 0.96625 0.00013 0.00000 0.00009 0.00009 0.96633 D35 -3.05028 -0.00010 0.00000 -0.00026 -0.00026 -3.05054 D36 -0.96488 -0.00019 0.00000 -0.00048 -0.00048 -0.96536 D37 1.11918 -0.00006 0.00000 -0.00015 -0.00015 1.11904 D38 -0.87646 0.00000 0.00000 -0.00001 -0.00001 -0.87647 D39 1.20894 -0.00009 0.00000 -0.00024 -0.00024 1.20870 D40 -2.99018 0.00004 0.00000 0.00010 0.00010 -2.99008 D41 1.17497 -0.00015 0.00000 -0.00038 -0.00038 1.17459 D42 -3.02282 -0.00023 0.00000 -0.00061 -0.00061 -3.02342 D43 -0.93875 -0.00010 0.00000 -0.00027 -0.00027 -0.93902 D44 -2.94380 0.00035 0.00000 0.00090 0.00090 -2.94290 D45 -0.86138 0.00030 0.00000 0.00079 0.00079 -0.86059 D46 1.26067 0.00033 0.00000 0.00085 0.00085 1.26152 D47 1.21233 -0.00008 0.00000 -0.00020 -0.00020 1.21213 D48 -2.98844 -0.00012 0.00000 -0.00030 -0.00030 -2.98875 D49 -0.86639 -0.00010 0.00000 -0.00025 -0.00025 -0.86663 D50 -0.87201 -0.00005 0.00000 -0.00013 -0.00013 -0.87214 D51 1.21040 -0.00009 0.00000 -0.00023 -0.00023 1.21017 D52 -2.95073 -0.00007 0.00000 -0.00018 -0.00018 -2.95090 D53 1.25597 -0.00009 0.00000 -0.00024 -0.00024 1.25573 D54 -1.84541 -0.00056 0.00000 -0.00145 -0.00145 -1.84685 D55 -2.95218 0.00024 0.00000 0.00063 0.00063 -2.95155 D56 0.22963 -0.00022 0.00000 -0.00058 -0.00058 0.22905 D57 -0.88311 0.00030 0.00000 0.00079 0.00079 -0.88232 D58 2.29870 -0.00016 0.00000 -0.00041 -0.00041 2.29829 D59 -3.10336 -0.00040 0.00000 -0.00103 -0.00103 -3.10439 D60 0.03413 -0.00020 0.00000 -0.00052 -0.00052 0.03361 D61 0.00006 0.00004 0.00000 0.00011 0.00011 0.00017 D62 3.13755 0.00024 0.00000 0.00062 0.00062 3.13818 D63 3.10437 0.00041 0.00000 0.00106 0.00106 3.10542 D64 -0.04011 0.00032 0.00000 0.00082 0.00082 -0.03929 D65 0.00178 -0.00004 0.00000 -0.00011 -0.00011 0.00167 D66 3.14049 -0.00013 0.00000 -0.00034 -0.00034 3.14015 D67 0.00149 -0.00008 0.00000 -0.00021 -0.00021 0.00129 D68 -3.13944 -0.00001 0.00000 -0.00003 -0.00003 -3.13947 D69 -3.13605 -0.00028 0.00000 -0.00072 -0.00072 -3.13677 D70 0.00620 -0.00021 0.00000 -0.00054 -0.00054 0.00566 D71 -0.00484 0.00012 0.00000 0.00031 0.00031 -0.00454 D72 3.14036 0.00005 0.00000 0.00014 0.00014 3.14049 D73 3.13609 0.00005 0.00000 0.00013 0.00013 3.13622 D74 -0.00189 -0.00002 0.00000 -0.00004 -0.00004 -0.00194 D75 0.00665 -0.00012 0.00000 -0.00031 -0.00031 0.00634 D76 -3.13590 -0.00005 0.00000 -0.00014 -0.00014 -3.13603 D77 -3.13855 -0.00005 0.00000 -0.00014 -0.00014 -3.13869 D78 0.00208 0.00001 0.00000 0.00004 0.00004 0.00212 D79 -0.00519 0.00008 0.00000 0.00022 0.00022 -0.00497 D80 3.13926 0.00017 0.00000 0.00044 0.00044 3.13971 D81 3.13736 0.00002 0.00000 0.00004 0.00004 3.13741 D82 -0.00137 0.00010 0.00000 0.00027 0.00027 -0.00110 Item Value Threshold Converged? Maximum Force 0.019238 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.032251 0.001800 NO RMS Displacement 0.008431 0.001200 NO Predicted change in Energy=-3.068139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329041 0.684795 0.312665 2 6 0 0.445507 -0.176319 0.963525 3 6 0 1.527722 0.100959 1.992992 4 1 0 2.443391 0.403589 1.457916 5 6 0 1.883639 -1.220671 2.719978 6 1 0 2.180360 -1.992624 1.997869 7 1 0 2.711084 -1.089162 3.424004 8 1 0 1.026060 -1.614097 3.279735 9 14 0 1.138005 1.462422 3.298214 10 6 0 -0.407412 0.965722 4.272300 11 1 0 -0.716462 1.758328 4.963679 12 1 0 -1.237804 0.778604 3.581927 13 1 0 -0.259086 0.051443 4.858090 14 6 0 0.865006 3.182564 2.542905 15 1 0 0.851736 3.933954 3.341717 16 1 0 1.659563 3.463299 1.841439 17 1 0 -0.089276 3.253097 2.010679 18 6 0 2.635555 1.587146 4.457572 19 6 0 3.840424 2.160292 4.005550 20 6 0 4.971034 2.225816 4.820779 21 6 0 4.925335 1.714042 6.119286 22 6 0 3.743394 1.144305 6.594017 23 6 0 2.617169 1.081125 5.770027 24 1 0 1.708399 0.630735 6.162487 25 1 0 3.697569 0.748124 7.605578 26 1 0 5.804312 1.762274 6.757132 27 1 0 5.886474 2.676036 4.444502 28 1 0 3.903942 2.562470 2.995670 29 6 0 -1.359895 0.294059 -0.708947 30 1 0 -2.353175 0.682995 -0.445981 31 1 0 -1.117442 0.702832 -1.699924 32 1 0 -1.437757 -0.794623 -0.804353 33 1 0 -0.212755 1.754200 0.480667 34 1 0 0.288300 -1.237101 0.747716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571368 1.519169 0.000000 4 H 3.012816 2.138284 1.102878 0.000000 5 C 3.784430 2.498804 1.549804 2.131746 0.000000 6 H 4.038017 2.716348 2.192955 2.470338 1.097906 7 H 4.697842 3.466999 2.205568 2.483035 1.094355 8 H 3.990578 2.787306 2.201997 3.065764 1.097067 9 Si 3.416201 2.935267 1.925893 2.492359 2.844172 10 C 3.970362 3.602738 3.112524 4.045223 3.526887 11 H 4.788997 4.592849 4.075317 4.910230 4.546334 12 H 3.394514 3.255986 3.260683 4.266528 3.805715 13 H 4.589871 3.964336 3.376969 4.357587 3.283453 14 C 3.555077 3.735307 3.199670 3.375086 4.522991 15 H 4.596349 4.766043 4.119207 4.306454 5.293538 16 H 3.743232 3.935922 3.368335 3.181714 4.770914 17 H 3.088190 3.625386 3.542735 3.852227 4.940658 18 C 5.175260 4.484917 3.083861 3.230428 3.386509 19 C 5.761852 5.122415 3.693215 3.395313 4.112495 20 C 7.126615 6.413194 4.936375 4.584576 5.081697 21 C 7.898397 7.086903 5.583199 5.441112 5.423997 22 C 7.500084 6.657518 5.212217 5.349598 4.905097 23 C 6.214502 5.422153 4.051372 4.368473 3.890904 24 H 6.194716 5.410678 4.206899 4.767053 3.912708 25 H 8.330917 7.453011 6.052122 6.283742 5.570959 26 H 8.961592 8.126550 6.614093 6.420553 6.369320 27 H 7.724620 7.060967 5.624913 5.092989 5.846451 28 H 5.351853 4.857093 3.565224 3.026329 4.297648 29 C 1.503005 2.505572 3.959304 4.378616 4.957060 30 H 2.161634 3.249268 4.620466 5.168165 5.621195 31 H 2.161577 3.210868 4.582223 4.768756 5.678194 32 H 2.160013 2.656007 4.173879 4.649396 4.861491 33 H 1.088749 2.096035 2.837180 3.135965 4.273083 34 H 2.064961 1.093868 2.208457 2.800118 2.536769 6 7 8 9 10 6 H 0.000000 7 H 1.769682 0.000000 8 H 1.766033 1.770784 0.000000 9 Si 3.835980 3.000163 3.078611 0.000000 10 C 4.541081 3.829774 3.113759 1.893111 0.000000 11 H 5.590818 4.714538 4.152746 2.510056 1.096239 12 H 4.676836 4.371180 3.307782 2.488487 1.095983 13 H 4.279015 3.489913 2.629986 2.525062 1.095927 14 C 5.367476 4.736242 4.855597 1.898397 3.086137 15 H 6.220571 5.356831 5.551136 2.488436 3.355867 16 H 5.482955 4.933063 5.315071 2.529373 4.052081 17 H 5.715681 5.356745 5.152093 2.523982 3.232372 18 C 4.367161 2.869946 3.771701 1.897979 3.111292 19 C 4.902378 3.488919 4.763766 2.879309 4.420663 20 C 5.792402 4.248227 5.716867 4.194412 5.551247 21 C 6.185494 4.474975 5.860368 4.729232 5.692937 22 C 5.779964 4.012857 5.096779 4.213262 4.759354 23 C 4.885480 3.197310 3.999676 2.905715 3.377069 24 H 4.944573 3.385663 3.716869 3.036629 2.856865 25 H 6.423397 4.672722 5.606243 5.061124 5.292349 26 H 7.062781 5.367354 6.806163 5.816223 6.737536 27 H 6.443422 5.030033 6.586771 5.033368 6.524402 28 H 4.971441 3.865332 5.080021 2.991997 4.771494 29 C 5.008910 5.963846 5.024284 4.864351 5.115777 30 H 5.803816 6.615439 5.529631 5.178304 5.111566 31 H 5.640448 6.642551 5.895741 5.535828 6.020026 32 H 4.730584 5.931158 4.839598 5.344141 5.471091 33 H 4.697616 5.029590 4.551359 3.138193 3.877638 34 H 2.390311 3.613072 2.664120 3.809785 4.214160 11 12 13 14 15 11 H 0.000000 12 H 1.772257 0.000000 13 H 1.770254 1.765006 0.000000 14 C 3.223296 3.358631 4.053096 0.000000 15 H 3.134223 3.792112 4.313607 1.096751 0.000000 16 H 4.277944 4.316437 4.941878 1.096443 1.767748 17 H 3.368665 3.148183 4.288027 1.094940 1.766560 18 C 3.394328 4.052580 3.301173 3.057148 3.151928 19 C 4.673841 5.279860 4.688288 3.469508 3.538192 20 C 5.708465 6.494525 5.664225 4.792030 4.698295 21 C 5.759102 6.730343 5.588656 5.606544 5.407135 22 C 4.788041 5.832560 4.497514 5.371325 5.169263 23 C 3.495983 4.442986 3.188215 4.230892 4.141507 24 H 2.930624 3.919345 2.430643 4.508272 4.427400 25 H 5.242500 6.367778 4.867152 6.291309 6.035627 26 H 6.762912 7.787229 6.580128 6.646328 6.396035 27 H 6.686590 7.422912 6.695330 5.393309 5.305381 28 H 5.086043 5.473886 5.206214 3.134429 3.364027 29 C 5.893791 4.319872 5.680012 4.885507 5.877757 30 H 5.753224 4.180578 5.737354 5.053511 5.931850 31 H 6.758584 5.283766 6.645948 5.299128 6.303646 32 H 6.348859 4.664170 5.845370 5.685496 6.692616 33 H 4.511223 3.408861 4.697165 2.730315 3.751010 34 H 5.268443 3.798002 4.342252 4.805074 5.812583 16 17 18 19 20 16 H 0.000000 17 H 1.769538 0.000000 18 C 3.364025 4.023355 0.000000 19 C 3.337269 4.540515 1.408733 0.000000 20 C 4.623167 5.878666 2.448323 1.395411 0.000000 21 C 5.659076 6.663008 2.832047 2.417447 1.396467 22 C 5.683932 6.335878 2.447001 2.782410 2.412704 23 C 4.693141 5.116152 1.406746 2.402984 2.784254 24 H 5.166940 5.229334 2.163580 3.396683 3.871596 25 H 6.689615 7.205413 3.426627 3.869732 3.400058 26 H 6.651050 7.712701 3.919141 3.403891 2.158399 27 H 5.026181 6.478123 3.428459 2.155224 1.087342 28 H 2.679735 4.170488 2.167307 1.088871 2.140805 29 C 5.066130 4.215061 6.657973 7.263100 8.624976 30 H 5.391145 4.214954 7.053349 7.769118 9.152218 31 H 5.279506 4.618392 7.265104 7.697860 9.050336 32 H 5.892665 5.111442 7.067711 7.728252 9.046422 33 H 2.877203 2.145432 4.894543 5.386833 6.777217 34 H 5.017007 4.679693 5.220058 5.896893 7.107013 21 22 23 24 25 21 C 0.000000 22 C 1.395333 0.000000 23 C 2.418718 1.396901 0.000000 24 H 3.394717 2.142703 1.087538 0.000000 25 H 2.156264 1.087343 2.155783 2.460302 0.000000 26 H 1.087094 2.157747 3.405322 4.290744 2.487313 27 H 2.157341 3.399913 3.871578 4.958935 4.301227 28 H 3.394120 3.871055 3.398121 4.310538 4.958396 29 C 9.388569 8.949847 7.642880 7.532887 9.742455 30 H 9.856089 9.324298 7.968788 7.756994 10.071908 31 H 9.933667 9.623517 8.360059 8.355123 10.477535 32 H 9.732374 9.237946 7.948794 7.776040 9.973894 33 H 7.628605 7.307266 6.036459 6.102138 8.189455 34 H 7.685383 7.196389 6.001784 5.901291 7.911669 26 27 28 29 30 26 H 0.000000 27 H 2.487965 0.000000 28 H 4.289559 2.458138 0.000000 29 C 10.451021 9.205526 6.824797 0.000000 30 H 10.935916 9.786769 7.384368 1.098648 0.000000 31 H 10.979749 9.523777 7.121878 1.099051 1.760625 32 H 10.777816 9.656102 7.365052 1.095625 1.774760 33 H 8.694779 7.332282 4.891394 2.205248 2.566623 34 H 8.691129 7.766493 5.706391 2.680087 3.476934 31 32 33 34 31 H 0.000000 32 H 1.773984 0.000000 33 H 2.584338 3.106187 0.000000 34 H 3.424966 2.363044 3.044709 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2622573 0.3038626 0.2991609 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9434962651 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001104 -0.000734 -0.000634 Rot= 1.000000 0.000071 0.000007 0.000021 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937023327 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004388976 0.006763641 -0.006573058 2 6 0.003571337 -0.006066871 0.007286160 3 6 0.001524322 -0.004118916 -0.000507497 4 1 -0.000662815 0.002793269 0.000433300 5 6 0.000409581 0.000229680 0.000136803 6 1 -0.000046988 -0.000008346 0.000002167 7 1 0.000003452 -0.000026227 0.000021769 8 1 -0.000017863 -0.000003023 0.000005324 9 14 -0.000778873 0.000337049 -0.000025793 10 6 0.000111427 -0.000164669 0.000049579 11 1 0.000078275 -0.000033067 0.000072805 12 1 -0.000118688 0.000278651 0.000046170 13 1 -0.000006447 -0.000025930 -0.000053460 14 6 0.000341873 0.000053594 -0.000018617 15 1 0.000109427 0.000020307 -0.000007838 16 1 -0.000015757 -0.000048488 -0.000026273 17 1 -0.000038425 0.000105857 0.000080022 18 6 0.000725340 -0.001274986 -0.000665611 19 6 -0.000011542 -0.000029310 0.000057302 20 6 -0.000066778 -0.000040323 0.000041769 21 6 -0.000214339 0.000392856 0.000113845 22 6 0.000038075 -0.000015849 -0.000089751 23 6 -0.000121553 0.000557013 0.000174102 24 1 -0.000007199 0.000028741 0.000010846 25 1 0.000024532 -0.000077276 -0.000033702 26 1 -0.000020098 0.000034773 0.000012226 27 1 0.000035035 -0.000124956 -0.000040942 28 1 -0.000076994 0.000236919 0.000102701 29 6 -0.000499931 0.000323044 -0.000402453 30 1 -0.000034123 -0.000081846 -0.000027535 31 1 -0.000099417 0.000049864 0.000013847 32 1 0.000078435 0.000005722 -0.000021679 33 1 -0.000239544 0.000342547 -0.000210858 34 1 0.000415239 -0.000413447 0.000044327 ------------------------------------------------------------------- Cartesian Forces: Max 0.007286160 RMS 0.001548265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011346324 RMS 0.000902682 Search for a local minimum. Step number 23 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00883387 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01135 0.00000 0.05000 0.05000 2.56061 R2 2.84027 0.00060 0.00000 0.00266 0.00266 2.84293 R3 2.05744 0.00028 0.00000 0.00122 0.00122 2.05865 R4 2.87081 0.00061 0.00000 0.00271 0.00271 2.87352 R5 2.06711 0.00033 0.00000 0.00147 0.00147 2.06858 R6 2.08414 0.00000 0.00000 0.00002 0.00002 2.08416 R7 2.92870 0.00000 0.00000 0.00000 0.00000 2.92871 R8 3.63941 0.00001 0.00000 0.00006 0.00006 3.63947 R9 2.07474 -0.00001 0.00000 -0.00004 -0.00004 2.07470 R10 2.06803 0.00001 0.00000 0.00006 0.00006 2.06809 R11 2.07316 0.00002 0.00000 0.00009 0.00009 2.07325 R12 3.57746 -0.00001 0.00000 -0.00005 -0.00005 3.57741 R13 3.58745 0.00005 0.00000 0.00024 0.00024 3.58769 R14 3.58666 0.00003 0.00000 0.00011 0.00011 3.58677 R15 2.07159 0.00000 0.00000 0.00001 0.00001 2.07160 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07116 R17 2.07100 -0.00001 0.00000 -0.00004 -0.00004 2.07096 R18 2.07256 0.00000 0.00000 0.00002 0.00002 2.07258 R19 2.07198 0.00000 0.00000 -0.00002 -0.00002 2.07196 R20 2.06914 0.00000 0.00000 0.00001 0.00001 2.06915 R21 2.66212 -0.00008 0.00000 -0.00037 -0.00037 2.66175 R22 2.65837 -0.00007 0.00000 -0.00033 -0.00033 2.65804 R23 2.63694 -0.00008 0.00000 -0.00034 -0.00034 2.63661 R24 2.05767 -0.00001 0.00000 -0.00004 -0.00004 2.05762 R25 2.63894 -0.00009 0.00000 -0.00040 -0.00040 2.63854 R26 2.05478 -0.00001 0.00000 -0.00003 -0.00003 2.05475 R27 2.63680 -0.00011 0.00000 -0.00048 -0.00048 2.63632 R28 2.05431 -0.00001 0.00000 -0.00003 -0.00003 2.05428 R29 2.63976 -0.00008 0.00000 -0.00034 -0.00034 2.63942 R30 2.05478 -0.00001 0.00000 -0.00003 -0.00003 2.05475 R31 2.05515 0.00000 0.00000 -0.00002 -0.00002 2.05513 R32 2.07614 0.00000 0.00000 -0.00002 -0.00002 2.07613 R33 2.07691 -0.00002 0.00000 -0.00009 -0.00009 2.07682 R34 2.07043 -0.00001 0.00000 -0.00003 -0.00003 2.07040 A1 2.17044 0.00048 0.00000 0.00211 0.00211 2.17255 A2 2.09298 0.00015 0.00000 0.00066 0.00066 2.09365 A3 2.01916 -0.00063 0.00000 -0.00277 -0.00277 2.01639 A4 2.25105 0.00030 0.00000 0.00132 0.00132 2.25237 A5 2.03545 0.00030 0.00000 0.00128 0.00128 2.03673 A6 1.99662 -0.00059 0.00000 -0.00260 -0.00260 1.99402 A7 1.88890 0.00001 0.00000 -0.00001 -0.00001 1.88889 A8 1.90268 0.00040 0.00000 0.00078 0.00077 1.90346 A9 2.03100 0.00003 0.00000 0.00099 0.00099 2.03199 A10 1.84514 0.00075 0.00000 0.00047 0.00047 1.84561 A11 1.87846 -0.00111 0.00000 -0.00230 -0.00230 1.87616 A12 1.90859 -0.00003 0.00000 0.00000 0.00000 1.90859 A13 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A14 1.95297 0.00005 0.00000 0.00024 0.00024 1.95321 A15 1.94511 -0.00003 0.00000 -0.00012 -0.00012 1.94500 A16 1.87892 0.00000 0.00000 -0.00001 -0.00001 1.87891 A17 1.86994 -0.00001 0.00000 -0.00005 -0.00005 1.86989 A18 1.88168 -0.00002 0.00000 -0.00007 -0.00007 1.88161 A19 1.90544 0.00030 0.00000 0.00131 0.00131 1.90675 A20 1.98232 -0.00008 0.00000 -0.00034 -0.00034 1.98198 A21 1.87630 -0.00014 0.00000 -0.00060 -0.00060 1.87569 A22 1.90187 0.00010 0.00000 0.00045 0.00045 1.90232 A23 1.92522 0.00002 0.00000 0.00008 0.00009 1.92530 A24 1.87230 -0.00022 0.00000 -0.00095 -0.00096 1.87134 A25 1.94438 -0.00008 0.00000 -0.00034 -0.00034 1.94404 A26 1.91685 0.00009 0.00000 0.00038 0.00038 1.91723 A27 1.96430 0.00000 0.00000 0.00001 0.00001 1.96431 A28 1.88296 -0.00007 0.00000 -0.00030 -0.00030 1.88266 A29 1.87993 0.00001 0.00000 0.00003 0.00003 1.87996 A30 1.87215 0.00005 0.00000 0.00021 0.00021 1.87236 A31 1.91000 -0.00001 0.00000 -0.00004 -0.00004 1.90995 A32 1.96311 -0.00007 0.00000 -0.00032 -0.00032 1.96280 A33 1.95745 0.00013 0.00000 0.00057 0.00057 1.95802 A34 1.87478 0.00000 0.00000 -0.00001 -0.00001 1.87477 A35 1.87481 -0.00004 0.00000 -0.00019 -0.00019 1.87462 A36 1.87980 -0.00001 0.00000 -0.00003 -0.00003 1.87976 A37 2.10085 0.00001 0.00000 0.00006 0.00006 2.10091 A38 2.13642 0.00001 0.00000 0.00006 0.00006 2.13648 A39 2.04529 -0.00001 0.00000 -0.00006 -0.00006 2.04523 A40 2.12307 0.00000 0.00000 -0.00001 -0.00001 2.12306 A41 2.09181 0.00000 0.00000 0.00002 0.00002 2.09183 A42 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 A43 2.09384 0.00001 0.00000 0.00003 0.00003 2.09387 A44 2.09372 0.00000 0.00000 -0.00001 -0.00001 2.09370 A45 2.09563 0.00000 0.00000 -0.00002 -0.00002 2.09561 A46 2.08716 0.00000 0.00000 0.00000 0.00000 2.08716 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09831 0.00000 0.00000 0.00000 0.00000 2.09832 A49 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A50 2.09554 0.00000 0.00000 0.00000 0.00000 2.09553 A51 2.09243 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12178 0.00001 0.00000 0.00004 0.00004 2.12182 A53 2.09044 0.00000 0.00000 -0.00001 -0.00001 2.09043 A54 2.07096 -0.00001 0.00000 -0.00003 -0.00003 2.07093 A55 1.94481 0.00010 0.00000 0.00043 0.00043 1.94525 A56 1.94430 0.00008 0.00000 0.00036 0.00036 1.94466 A57 1.94577 -0.00009 0.00000 -0.00041 -0.00041 1.94536 A58 1.85834 -0.00007 0.00000 -0.00033 -0.00033 1.85801 A59 1.88427 -0.00002 0.00000 -0.00007 -0.00007 1.88420 A60 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 D1 3.12349 -0.00043 0.00000 0.00019 0.00019 3.12368 D2 -0.03044 0.00044 0.00000 -0.00013 -0.00013 -0.03057 D3 0.02086 -0.00049 0.00000 -0.00007 -0.00007 0.02079 D4 -3.13306 0.00038 0.00000 -0.00039 -0.00039 -3.13346 D5 2.16951 -0.00012 0.00000 -0.00054 -0.00054 2.16898 D6 -2.04104 -0.00010 0.00000 -0.00043 -0.00043 -2.04147 D7 0.06297 -0.00011 0.00000 -0.00047 -0.00047 0.06250 D8 -1.00955 -0.00005 0.00000 -0.00022 -0.00022 -1.00977 D9 1.06307 -0.00002 0.00000 -0.00011 -0.00011 1.06296 D10 -3.11610 -0.00003 0.00000 -0.00015 -0.00015 -3.11625 D11 -1.39626 0.00183 0.00000 0.00000 0.00000 -1.39626 D12 2.88800 0.00073 0.00000 -0.00095 -0.00095 2.88705 D13 0.72031 0.00042 0.00000 -0.00234 -0.00234 0.71797 D14 1.75744 0.00098 0.00000 0.00030 0.00030 1.75773 D15 -0.24148 -0.00012 0.00000 -0.00066 -0.00066 -0.24214 D16 -2.40918 -0.00044 0.00000 -0.00204 -0.00204 -2.41123 D17 0.97472 0.00007 0.00000 -0.00054 -0.00054 0.97418 D18 3.07036 0.00010 0.00000 -0.00039 -0.00039 3.06996 D19 -1.10440 0.00010 0.00000 -0.00040 -0.00040 -1.10480 D20 -1.05241 -0.00053 0.00000 -0.00114 -0.00114 -1.05355 D21 1.04323 -0.00050 0.00000 -0.00100 -0.00100 1.04223 D22 -3.13153 -0.00050 0.00000 -0.00101 -0.00101 -3.13254 D23 -3.07025 0.00038 0.00000 0.00128 0.00128 -3.06896 D24 -0.97461 0.00041 0.00000 0.00143 0.00143 -0.97318 D25 1.13382 0.00041 0.00000 0.00142 0.00142 1.13524 D26 1.04244 0.00047 0.00000 0.00105 0.00105 1.04349 D27 -1.08373 0.00018 0.00000 -0.00025 -0.00025 -1.08398 D28 3.13099 0.00058 0.00000 0.00154 0.00154 3.13253 D29 -3.11865 -0.00035 0.00000 -0.00008 -0.00008 -3.11873 D30 1.03836 -0.00065 0.00000 -0.00138 -0.00138 1.03698 D31 -1.03010 -0.00024 0.00000 0.00041 0.00041 -1.02969 D32 -1.12222 -0.00007 0.00000 -0.00074 -0.00074 -1.12296 D33 3.03480 -0.00037 0.00000 -0.00205 -0.00205 3.03275 D34 0.96633 0.00004 0.00000 -0.00025 -0.00025 0.96608 D35 -3.05054 -0.00014 0.00000 -0.00061 -0.00061 -3.05114 D36 -0.96536 -0.00021 0.00000 -0.00095 -0.00095 -0.96631 D37 1.11904 -0.00009 0.00000 -0.00041 -0.00041 1.11863 D38 -0.87647 0.00003 0.00000 0.00013 0.00013 -0.87634 D39 1.20870 -0.00005 0.00000 -0.00021 -0.00021 1.20849 D40 -2.99008 0.00007 0.00000 0.00032 0.00032 -2.98976 D41 1.17459 -0.00016 0.00000 -0.00071 -0.00071 1.17387 D42 -3.02342 -0.00024 0.00000 -0.00105 -0.00105 -3.02448 D43 -0.93902 -0.00012 0.00000 -0.00052 -0.00052 -0.93954 D44 -2.94290 0.00034 0.00000 0.00150 0.00150 -2.94140 D45 -0.86059 0.00029 0.00000 0.00126 0.00126 -0.85934 D46 1.26152 0.00032 0.00000 0.00140 0.00140 1.26292 D47 1.21213 -0.00006 0.00000 -0.00029 -0.00029 1.21185 D48 -2.98875 -0.00012 0.00000 -0.00052 -0.00052 -2.98927 D49 -0.86663 -0.00009 0.00000 -0.00038 -0.00038 -0.86701 D50 -0.87214 -0.00002 0.00000 -0.00009 -0.00009 -0.87223 D51 1.21017 -0.00007 0.00000 -0.00033 -0.00033 1.20984 D52 -2.95090 -0.00004 0.00000 -0.00019 -0.00019 -2.95109 D53 1.25573 -0.00005 0.00000 -0.00022 -0.00022 1.25550 D54 -1.84685 -0.00050 0.00000 -0.00219 -0.00219 -1.84904 D55 -2.95155 0.00024 0.00000 0.00105 0.00105 -2.95051 D56 0.22905 -0.00021 0.00000 -0.00092 -0.00092 0.22813 D57 -0.88232 0.00024 0.00000 0.00107 0.00107 -0.88124 D58 2.29829 -0.00020 0.00000 -0.00089 -0.00089 2.29740 D59 -3.10439 -0.00038 0.00000 -0.00169 -0.00169 -3.10609 D60 0.03361 -0.00020 0.00000 -0.00088 -0.00088 0.03274 D61 0.00017 0.00004 0.00000 0.00018 0.00018 0.00035 D62 3.13818 0.00023 0.00000 0.00099 0.00099 3.13917 D63 3.10542 0.00039 0.00000 0.00173 0.00173 3.10715 D64 -0.03929 0.00031 0.00000 0.00137 0.00137 -0.03792 D65 0.00167 -0.00004 0.00000 -0.00018 -0.00018 0.00149 D66 3.14015 -0.00012 0.00000 -0.00054 -0.00054 3.13961 D67 0.00129 -0.00008 0.00000 -0.00034 -0.00034 0.00095 D68 -3.13947 -0.00001 0.00000 -0.00006 -0.00006 -3.13953 D69 -3.13677 -0.00026 0.00000 -0.00114 -0.00114 -3.13791 D70 0.00566 -0.00020 0.00000 -0.00087 -0.00087 0.00479 D71 -0.00454 0.00011 0.00000 0.00049 0.00049 -0.00405 D72 3.14049 0.00005 0.00000 0.00022 0.00022 3.14071 D73 3.13622 0.00005 0.00000 0.00021 0.00021 3.13643 D74 -0.00194 -0.00001 0.00000 -0.00006 -0.00006 -0.00199 D75 0.00634 -0.00011 0.00000 -0.00049 -0.00049 0.00585 D76 -3.13603 -0.00005 0.00000 -0.00022 -0.00022 -3.13625 D77 -3.13869 -0.00005 0.00000 -0.00022 -0.00022 -3.13891 D78 0.00212 0.00001 0.00000 0.00005 0.00005 0.00217 D79 -0.00497 0.00008 0.00000 0.00034 0.00034 -0.00463 D80 3.13971 0.00016 0.00000 0.00070 0.00070 3.14040 D81 3.13741 0.00002 0.00000 0.00007 0.00007 3.13748 D82 -0.00110 0.00010 0.00000 0.00042 0.00042 -0.00068 Item Value Threshold Converged? Maximum Force 0.011346 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.032498 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-4.976138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342163 0.692629 0.299934 2 6 0 0.449580 -0.183003 0.965124 3 6 0 1.530816 0.096203 1.997209 4 1 0 2.446562 0.401138 1.463555 5 6 0 1.888408 -1.224277 2.725464 6 1 0 2.187169 -1.996198 2.004198 7 1 0 2.714876 -1.091013 3.430358 8 1 0 1.030860 -1.618822 3.284575 9 14 0 1.139706 1.458534 3.301154 10 6 0 -0.405533 0.963717 4.276432 11 1 0 -0.713600 1.757460 4.966952 12 1 0 -1.236677 0.776503 3.586946 13 1 0 -0.257380 0.050140 4.863318 14 6 0 0.868121 3.178159 2.543845 15 1 0 0.855495 3.930439 3.341844 16 1 0 1.663181 3.457226 1.842300 17 1 0 -0.085942 3.249450 2.011319 18 6 0 2.637690 1.585043 4.459856 19 6 0 3.841964 2.158308 4.007005 20 6 0 4.972064 2.226864 4.822388 21 6 0 4.926344 1.718488 6.121999 22 6 0 3.745103 1.148560 6.597503 23 6 0 2.619370 1.082316 5.773391 24 1 0 1.710802 0.632354 6.166780 25 1 0 3.699320 0.754776 7.609985 26 1 0 5.804980 1.769291 6.760085 27 1 0 5.887177 2.677103 4.445379 28 1 0 3.905220 2.558906 2.996506 29 6 0 -1.372217 0.301101 -0.724251 30 1 0 -2.366655 0.687613 -0.462128 31 1 0 -1.129793 0.711480 -1.714521 32 1 0 -1.447695 -0.787622 -0.820945 33 1 0 -0.229952 1.763192 0.467495 34 1 0 0.296674 -1.245429 0.750356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.597021 1.520601 0.000000 4 H 3.035782 2.139531 1.102888 0.000000 5 C 3.812240 2.500655 1.549805 2.132117 0.000000 6 H 4.065934 2.717824 2.192941 2.471194 1.097882 7 H 4.725084 3.468924 2.205765 2.483309 1.094388 8 H 4.016973 2.789143 2.201948 3.066034 1.097114 9 Si 3.433637 2.937338 1.925925 2.490528 2.844196 10 C 3.986231 3.607069 3.113983 4.045148 3.529162 11 H 4.801342 4.597066 4.076341 4.909178 4.548128 12 H 3.407585 3.261605 3.263295 4.268014 3.809387 13 H 4.609170 3.968635 3.378513 4.358083 3.286178 14 C 3.560588 3.736970 3.199442 3.371995 4.522766 15 H 4.601197 4.768016 4.118916 4.302956 5.293197 16 H 3.747439 3.936183 3.367194 3.177547 4.769400 17 H 3.087365 3.628091 3.543596 3.850520 4.941892 18 C 5.194312 4.486308 3.083252 3.227379 3.385530 19 C 5.779058 5.122797 3.692285 3.391745 4.111035 20 C 7.144751 6.413954 4.935943 4.581832 5.080983 21 C 7.918712 7.088755 5.583486 5.439286 5.424515 22 C 7.521502 6.660122 5.212794 5.348108 4.906155 23 C 6.235484 5.424800 4.051780 4.366755 3.891598 24 H 6.215962 5.414122 4.207752 4.766039 3.914241 25 H 8.353100 7.456166 6.053047 6.282759 5.572665 26 H 8.982211 8.128551 6.614582 6.419037 6.370177 27 H 7.741287 7.061150 5.624274 5.090100 5.845427 28 H 5.366074 4.856544 3.563887 3.022181 4.295749 29 C 1.504414 2.531262 3.984461 4.402225 4.985879 30 H 2.163176 3.275087 4.646330 5.192050 5.649923 31 H 2.163041 3.236512 4.608074 4.794455 5.707027 32 H 2.160952 2.674932 4.194600 4.668762 4.888484 33 H 1.089392 2.120631 2.866912 3.164025 4.302423 34 H 2.089751 1.094648 2.208557 2.800331 2.536753 6 7 8 9 10 6 H 0.000000 7 H 1.769680 0.000000 8 H 1.766021 1.770804 0.000000 9 Si 3.835942 2.999675 3.079325 0.000000 10 C 4.543815 3.830759 3.117132 1.893086 0.000000 11 H 5.593061 4.714803 4.156057 2.509778 1.096244 12 H 4.681419 4.373432 3.312210 2.488783 1.096012 13 H 4.282276 3.491405 2.633899 2.525031 1.095905 14 C 5.367036 4.735213 4.856561 1.898521 3.086714 15 H 6.219942 5.355382 5.552326 2.488523 3.356350 16 H 5.480931 4.930971 5.314720 2.529239 4.052427 17 H 5.716984 5.357040 5.154464 2.524533 3.233798 18 C 4.365606 2.868292 3.771993 1.898039 3.111413 19 C 4.899950 3.487254 4.763499 2.879256 4.420506 20 C 5.790689 4.247464 5.717277 4.194217 5.550870 21 C 6.185326 4.475357 5.862031 4.728993 5.692513 22 C 5.780580 4.013460 5.099118 4.213087 4.759130 23 C 4.885782 3.197231 4.001714 2.905668 3.377127 24 H 4.946039 3.386173 3.719841 3.036535 2.856937 25 H 6.424898 4.673900 5.609262 5.060922 5.292074 26 H 7.062997 5.368162 6.808135 5.815975 6.737058 27 H 6.441208 5.029161 6.586824 5.033155 6.523989 28 H 4.968435 3.863555 5.079206 2.991938 4.771313 29 C 5.038972 5.991919 5.052877 4.883983 5.136183 30 H 5.832916 6.643562 5.558825 5.201074 5.135775 31 H 5.671210 6.670850 5.923655 5.555691 6.039842 32 H 4.759656 5.957569 4.867179 5.360183 5.489676 33 H 4.726197 5.059354 4.578603 3.162025 3.895894 34 H 2.389507 3.613026 2.664717 3.811651 4.219791 11 12 13 14 15 11 H 0.000000 12 H 1.772091 0.000000 13 H 1.770260 1.765149 0.000000 14 C 3.223612 3.359492 4.053543 0.000000 15 H 3.134465 3.792700 4.313942 1.096762 0.000000 16 H 4.278054 4.317319 4.941997 1.096432 1.767744 17 H 3.369830 3.149962 4.289391 1.094944 1.766450 18 C 3.393820 4.052953 3.301536 3.056221 3.150722 19 C 4.672830 5.280004 4.688525 3.467661 3.535801 20 C 5.706839 6.494484 5.664529 4.789474 4.694712 21 C 5.757136 6.730279 5.589155 5.603838 5.403129 22 C 4.786386 5.832668 4.498199 5.369212 5.166043 23 C 3.494975 4.443328 3.188936 4.229586 4.139502 24 H 2.929706 3.919688 2.431404 4.507427 4.425967 25 H 5.240693 6.367840 4.867871 6.289216 6.032346 26 H 6.760721 7.787129 6.580685 6.643354 6.391583 27 H 6.684911 7.422835 6.695610 5.390529 5.301553 28 H 5.085122 5.474001 5.206355 3.132466 3.361723 29 C 5.911392 4.339447 5.703224 4.896635 5.887948 30 H 5.775125 4.204729 5.763313 5.069760 5.947131 31 H 6.775646 5.302943 6.668316 5.311294 6.314261 32 H 6.365226 4.681935 5.867669 5.693175 6.700269 33 H 4.525380 3.423160 4.717898 2.742103 3.759925 34 H 5.274247 3.805997 4.347635 4.807419 5.815299 16 17 18 19 20 16 H 0.000000 17 H 1.769511 0.000000 18 C 3.362489 4.022904 0.000000 19 C 3.334701 4.538921 1.408540 0.000000 20 C 4.619893 5.876326 2.447992 1.395232 0.000000 21 C 5.655728 6.660672 2.831690 2.417131 1.396254 22 C 5.681222 6.334329 2.446715 2.782023 2.412302 23 C 4.691265 5.115503 1.406572 2.402627 2.783804 24 H 5.165588 5.229277 2.163407 3.396325 3.871135 25 H 6.686948 7.203934 3.426326 3.869330 3.399649 26 H 6.647422 7.710033 3.918766 3.403559 2.158192 27 H 5.022624 6.475367 3.428115 2.155044 1.087328 28 H 2.676921 4.168551 2.167126 1.088847 2.140620 29 C 5.075624 4.222631 6.678535 7.281600 8.644285 30 H 5.405620 4.228782 7.076353 7.789932 9.173450 31 H 5.290634 4.627397 7.285600 7.716705 9.069742 32 H 5.898234 5.116058 7.085674 7.743908 9.063533 33 H 2.888563 2.147812 4.918745 5.409691 6.800077 34 H 5.017434 4.684054 5.220375 5.895784 7.106161 21 22 23 24 25 21 C 0.000000 22 C 1.395081 0.000000 23 C 2.418341 1.396719 0.000000 24 H 3.394320 2.142516 1.087528 0.000000 25 H 2.156021 1.087328 2.155609 2.460088 0.000000 26 H 1.087077 2.157506 3.404940 4.290330 2.487041 27 H 2.157128 3.399494 3.871114 4.958461 4.300789 28 H 3.393775 3.870645 3.397767 4.310188 4.957970 29 C 9.410207 8.972917 7.665665 7.556524 9.766565 30 H 9.879335 9.349034 7.993618 7.782746 10.097503 31 H 9.954994 9.646003 8.382277 8.377956 10.500886 32 H 9.752612 9.259985 7.970129 7.798766 9.997567 33 H 7.652634 7.331837 6.060921 6.125943 8.214088 34 H 7.685909 7.198053 6.003682 5.904530 7.914122 26 27 28 29 30 26 H 0.000000 27 H 2.487718 0.000000 28 H 4.289185 2.457918 0.000000 29 C 10.472967 9.223300 6.840545 0.000000 30 H 10.959288 9.806499 7.402722 1.098639 0.000000 31 H 11.001317 9.541797 7.138494 1.099006 1.760365 32 H 10.798663 9.671548 7.377390 1.095611 1.774699 33 H 8.718780 7.353778 4.912097 2.205162 2.566431 34 H 8.691767 7.764867 5.704362 2.711350 3.507149 31 32 33 34 31 H 0.000000 32 H 1.773935 0.000000 33 H 2.583990 3.106385 0.000000 34 H 3.455419 2.391945 3.067433 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2612775 0.3028893 0.2982257 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8610646573 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000324 -0.000402 0.000853 Rot= 1.000000 -0.000045 -0.000018 -0.000020 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936819639 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011417281 -0.011079759 0.006909652 2 6 -0.012287930 0.011852648 -0.006139073 3 6 0.000531623 -0.003520278 -0.001389139 4 1 -0.000646722 0.002746472 0.000364908 5 6 0.000144089 0.000095439 -0.000042795 6 1 -0.000024016 -0.000037013 -0.000007288 7 1 -0.000015272 0.000058098 -0.000044667 8 1 0.000011203 0.000023398 -0.000007309 9 14 -0.000912863 0.000492028 -0.000101340 10 6 0.000082555 -0.000150249 0.000022662 11 1 0.000101530 -0.000033945 0.000091909 12 1 -0.000049976 0.000256952 0.000019011 13 1 -0.000013124 -0.000042708 -0.000043239 14 6 0.000312989 0.000007583 -0.000039178 15 1 0.000120980 0.000002446 -0.000005090 16 1 -0.000012996 -0.000040126 -0.000032495 17 1 -0.000041622 0.000031742 0.000059149 18 6 0.000556431 -0.001241039 -0.000694485 19 6 -0.000010387 0.000036813 -0.000088372 20 6 0.000070992 0.000056529 -0.000039288 21 6 -0.000018672 0.000362551 0.000194252 22 6 -0.000019941 -0.000077552 0.000091296 23 6 -0.000264711 0.000472188 0.000212506 24 1 -0.000013971 0.000005638 0.000009412 25 1 0.000018610 -0.000076484 -0.000017533 26 1 -0.000005542 0.000034648 0.000020036 27 1 0.000042710 -0.000110302 -0.000043796 28 1 -0.000064411 0.000210420 0.000073358 29 6 0.000788029 -0.000568504 0.000762498 30 1 0.000021962 -0.000019752 0.000149149 31 1 0.000055204 0.000104786 0.000017648 32 1 0.000000667 0.000002706 -0.000102226 33 1 0.000430681 -0.000577203 0.000328352 34 1 -0.000305379 0.000721827 -0.000488482 ------------------------------------------------------------------- Cartesian Forces: Max 0.012287930 RMS 0.002543929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019241656 RMS 0.001484660 Search for a local minimum. Step number 24 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00843474 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01924 0.00000 -0.05000 -0.05000 2.51061 R2 2.84293 -0.00103 0.00000 -0.00267 -0.00267 2.84026 R3 2.05865 -0.00047 0.00000 -0.00123 -0.00123 2.05742 R4 2.87352 -0.00114 0.00000 -0.00296 -0.00296 2.87056 R5 2.06858 -0.00056 0.00000 -0.00146 -0.00146 2.06713 R6 2.08416 0.00004 0.00000 0.00011 0.00011 2.08427 R7 2.92871 -0.00013 0.00000 -0.00035 -0.00035 2.92836 R8 3.63947 -0.00005 0.00000 -0.00013 -0.00013 3.63934 R9 2.07470 0.00002 0.00000 0.00006 0.00006 2.07476 R10 2.06809 -0.00003 0.00000 -0.00008 -0.00008 2.06801 R11 2.07325 -0.00002 0.00000 -0.00005 -0.00005 2.07320 R12 3.57741 -0.00006 0.00000 -0.00016 -0.00016 3.57725 R13 3.58769 -0.00004 0.00000 -0.00011 -0.00011 3.58757 R14 3.58677 0.00004 0.00000 0.00009 0.00009 3.58687 R15 2.07160 0.00001 0.00000 0.00002 0.00002 2.07162 R16 2.07116 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07096 0.00001 0.00000 0.00002 0.00002 2.07098 R18 2.07258 -0.00001 0.00000 -0.00001 -0.00001 2.07257 R19 2.07196 0.00000 0.00000 0.00001 0.00001 2.07197 R20 2.06915 0.00001 0.00000 0.00003 0.00003 2.06917 R21 2.66175 0.00010 0.00000 0.00025 0.00025 2.66201 R22 2.65804 0.00009 0.00000 0.00025 0.00025 2.65828 R23 2.63661 0.00010 0.00000 0.00025 0.00025 2.63686 R24 2.05762 0.00001 0.00000 0.00002 0.00002 2.05764 R25 2.63854 0.00011 0.00000 0.00030 0.00030 2.63884 R26 2.05475 0.00001 0.00000 0.00002 0.00002 2.05477 R27 2.63632 0.00013 0.00000 0.00034 0.00034 2.63666 R28 2.05428 0.00001 0.00000 0.00002 0.00002 2.05430 R29 2.63942 0.00010 0.00000 0.00027 0.00027 2.63968 R30 2.05475 0.00001 0.00000 0.00002 0.00002 2.05477 R31 2.05513 0.00001 0.00000 0.00003 0.00003 2.05516 R32 2.07613 0.00001 0.00000 0.00003 0.00003 2.07615 R33 2.07682 0.00003 0.00000 0.00008 0.00008 2.07690 R34 2.07040 0.00001 0.00000 0.00002 0.00002 2.07043 A1 2.17255 -0.00082 0.00000 -0.00213 -0.00213 2.17043 A2 2.09365 -0.00024 0.00000 -0.00062 -0.00062 2.09302 A3 2.01639 0.00106 0.00000 0.00275 0.00275 2.01914 A4 2.25237 -0.00045 0.00000 -0.00117 -0.00117 2.25120 A5 2.03673 -0.00050 0.00000 -0.00132 -0.00132 2.03541 A6 1.99402 0.00096 0.00000 0.00249 0.00249 1.99651 A7 1.88889 0.00011 0.00000 0.00025 0.00025 1.88914 A8 1.90346 0.00023 0.00000 0.00002 0.00002 1.90348 A9 2.03199 -0.00019 0.00000 0.00000 0.00000 2.03199 A10 1.84561 0.00071 0.00000 0.00023 0.00023 1.84584 A11 1.87616 -0.00108 0.00000 -0.00133 -0.00133 1.87484 A12 1.90859 0.00029 0.00000 0.00083 0.00083 1.90942 A13 1.93173 0.00005 0.00000 0.00013 0.00013 1.93185 A14 1.95321 -0.00010 0.00000 -0.00025 -0.00025 1.95296 A15 1.94500 -0.00001 0.00000 -0.00003 -0.00003 1.94496 A16 1.87891 0.00003 0.00000 0.00008 0.00008 1.87899 A17 1.86989 -0.00001 0.00000 -0.00003 -0.00003 1.86986 A18 1.88161 0.00004 0.00000 0.00011 0.00011 1.88172 A19 1.90675 0.00028 0.00000 0.00074 0.00074 1.90749 A20 1.98198 -0.00016 0.00000 -0.00041 -0.00041 1.98156 A21 1.87569 -0.00010 0.00000 -0.00027 -0.00027 1.87543 A22 1.90232 0.00013 0.00000 0.00034 0.00034 1.90266 A23 1.92530 -0.00001 0.00000 -0.00003 -0.00003 1.92527 A24 1.87134 -0.00015 0.00000 -0.00040 -0.00040 1.87094 A25 1.94404 -0.00008 0.00000 -0.00020 -0.00020 1.94384 A26 1.91723 0.00001 0.00000 0.00001 0.00001 1.91725 A27 1.96431 0.00002 0.00000 0.00006 0.00006 1.96437 A28 1.88266 -0.00001 0.00000 -0.00003 -0.00003 1.88263 A29 1.87996 0.00000 0.00000 0.00000 0.00000 1.87996 A30 1.87236 0.00006 0.00000 0.00016 0.00016 1.87252 A31 1.90995 -0.00001 0.00000 -0.00004 -0.00004 1.90991 A32 1.96280 -0.00004 0.00000 -0.00011 -0.00011 1.96268 A33 1.95802 0.00003 0.00000 0.00008 0.00008 1.95811 A34 1.87477 0.00000 0.00000 0.00000 0.00000 1.87477 A35 1.87462 0.00001 0.00000 0.00004 0.00004 1.87466 A36 1.87976 0.00002 0.00000 0.00004 0.00004 1.87980 A37 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A38 2.13648 0.00001 0.00000 0.00002 0.00002 2.13650 A39 2.04523 0.00001 0.00000 0.00002 0.00002 2.04525 A40 2.12306 0.00000 0.00000 0.00001 0.00001 2.12307 A41 2.09183 0.00000 0.00000 0.00001 0.00001 2.09184 A42 2.06829 -0.00001 0.00000 -0.00001 -0.00001 2.06828 A43 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A44 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09562 A46 2.08716 -0.00001 0.00000 -0.00001 -0.00001 2.08715 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09832 0.00000 0.00000 0.00001 0.00001 2.09833 A49 2.09521 -0.00001 0.00000 -0.00001 -0.00001 2.09520 A50 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12182 0.00000 0.00000 0.00000 0.00000 2.12182 A53 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A54 2.07093 0.00000 0.00000 -0.00001 -0.00001 2.07093 A55 1.94525 -0.00018 0.00000 -0.00047 -0.00047 1.94477 A56 1.94466 -0.00013 0.00000 -0.00033 -0.00033 1.94434 A57 1.94536 0.00016 0.00000 0.00042 0.00042 1.94578 A58 1.85801 0.00012 0.00000 0.00031 0.00031 1.85832 A59 1.88420 0.00002 0.00000 0.00005 0.00005 1.88425 A60 1.88256 0.00001 0.00000 0.00003 0.00003 1.88258 D1 3.12368 -0.00040 0.00000 0.00015 0.00015 3.12384 D2 -0.03057 0.00043 0.00000 -0.00008 -0.00008 -0.03064 D3 0.02079 -0.00046 0.00000 0.00000 0.00000 0.02079 D4 -3.13346 0.00037 0.00000 -0.00023 -0.00023 -3.13369 D5 2.16898 -0.00007 0.00000 -0.00017 -0.00017 2.16881 D6 -2.04147 -0.00012 0.00000 -0.00030 -0.00030 -2.04177 D7 0.06250 -0.00008 0.00000 -0.00020 -0.00020 0.06230 D8 -1.00977 -0.00003 0.00000 -0.00009 -0.00009 -1.00986 D9 1.06296 -0.00008 0.00000 -0.00022 -0.00022 1.06275 D10 -3.11625 -0.00005 0.00000 -0.00012 -0.00012 -3.11637 D11 -1.39626 0.00178 0.00000 0.00000 0.00000 -1.39626 D12 2.88705 0.00076 0.00000 -0.00042 -0.00042 2.88664 D13 0.71797 0.00032 0.00000 -0.00154 -0.00154 0.71642 D14 1.75773 0.00098 0.00000 0.00025 0.00025 1.75798 D15 -0.24214 -0.00004 0.00000 -0.00016 -0.00016 -0.24230 D16 -2.41123 -0.00048 0.00000 -0.00129 -0.00129 -2.41252 D17 0.97418 0.00015 0.00000 -0.00009 -0.00009 0.97409 D18 3.06996 0.00016 0.00000 -0.00007 -0.00007 3.06990 D19 -1.10480 0.00014 0.00000 -0.00012 -0.00012 -1.10492 D20 -1.05355 -0.00046 0.00000 -0.00051 -0.00051 -1.05407 D21 1.04223 -0.00045 0.00000 -0.00049 -0.00049 1.04174 D22 -3.13254 -0.00047 0.00000 -0.00054 -0.00054 -3.13308 D23 -3.06896 0.00028 0.00000 0.00051 0.00051 -3.06845 D24 -0.97318 0.00029 0.00000 0.00054 0.00054 -0.97264 D25 1.13524 0.00027 0.00000 0.00049 0.00049 1.13573 D26 1.04349 0.00044 0.00000 0.00055 0.00055 1.04404 D27 -1.08398 0.00017 0.00000 -0.00014 -0.00014 -1.08412 D28 3.13253 0.00053 0.00000 0.00077 0.00077 3.13331 D29 -3.11873 -0.00038 0.00000 -0.00015 -0.00015 -3.11888 D30 1.03698 -0.00065 0.00000 -0.00085 -0.00085 1.03613 D31 -1.02969 -0.00030 0.00000 0.00007 0.00007 -1.02962 D32 -1.12296 0.00003 0.00000 -0.00017 -0.00017 -1.12313 D33 3.03275 -0.00024 0.00000 -0.00086 -0.00086 3.03189 D34 0.96608 0.00012 0.00000 0.00005 0.00005 0.96613 D35 -3.05114 -0.00010 0.00000 -0.00027 -0.00027 -3.05141 D36 -0.96631 -0.00016 0.00000 -0.00042 -0.00042 -0.96673 D37 1.11863 -0.00007 0.00000 -0.00017 -0.00017 1.11846 D38 -0.87634 -0.00003 0.00000 -0.00007 -0.00007 -0.87642 D39 1.20849 -0.00009 0.00000 -0.00023 -0.00023 1.20826 D40 -2.98976 0.00001 0.00000 0.00003 0.00003 -2.98973 D41 1.17387 -0.00014 0.00000 -0.00037 -0.00037 1.17350 D42 -3.02448 -0.00020 0.00000 -0.00053 -0.00053 -3.02500 D43 -0.93954 -0.00011 0.00000 -0.00027 -0.00027 -0.93981 D44 -2.94140 0.00030 0.00000 0.00078 0.00078 -2.94062 D45 -0.85934 0.00026 0.00000 0.00068 0.00068 -0.85866 D46 1.26292 0.00027 0.00000 0.00071 0.00071 1.26363 D47 1.21185 -0.00005 0.00000 -0.00013 -0.00013 1.21171 D48 -2.98927 -0.00009 0.00000 -0.00024 -0.00024 -2.98951 D49 -0.86701 -0.00008 0.00000 -0.00021 -0.00021 -0.86722 D50 -0.87223 -0.00002 0.00000 -0.00006 -0.00006 -0.87229 D51 1.20984 -0.00006 0.00000 -0.00016 -0.00016 1.20968 D52 -2.95109 -0.00005 0.00000 -0.00013 -0.00013 -2.95122 D53 1.25550 -0.00007 0.00000 -0.00019 -0.00019 1.25531 D54 -1.84904 -0.00049 0.00000 -0.00128 -0.00128 -1.85033 D55 -2.95051 0.00020 0.00000 0.00052 0.00052 -2.94998 D56 0.22813 -0.00022 0.00000 -0.00057 -0.00057 0.22757 D57 -0.88124 0.00026 0.00000 0.00068 0.00068 -0.88057 D58 2.29740 -0.00016 0.00000 -0.00042 -0.00042 2.29698 D59 -3.10609 -0.00036 0.00000 -0.00094 -0.00094 -3.10703 D60 0.03274 -0.00020 0.00000 -0.00051 -0.00051 0.03223 D61 0.00035 0.00004 0.00000 0.00010 0.00010 0.00044 D62 3.13917 0.00020 0.00000 0.00053 0.00053 3.13970 D63 3.10715 0.00037 0.00000 0.00096 0.00096 3.10811 D64 -0.03792 0.00030 0.00000 0.00078 0.00078 -0.03714 D65 0.00149 -0.00004 0.00000 -0.00010 -0.00010 0.00139 D66 3.13961 -0.00011 0.00000 -0.00028 -0.00028 3.13933 D67 0.00095 -0.00007 0.00000 -0.00018 -0.00018 0.00077 D68 -3.13953 -0.00002 0.00000 -0.00004 -0.00004 -3.13957 D69 -3.13791 -0.00023 0.00000 -0.00060 -0.00060 -3.13851 D70 0.00479 -0.00018 0.00000 -0.00046 -0.00046 0.00433 D71 -0.00405 0.00010 0.00000 0.00025 0.00025 -0.00380 D72 3.14071 0.00004 0.00000 0.00011 0.00011 3.14083 D73 3.13643 0.00004 0.00000 0.00011 0.00011 3.13655 D74 -0.00199 -0.00001 0.00000 -0.00002 -0.00002 -0.00202 D75 0.00585 -0.00010 0.00000 -0.00025 -0.00025 0.00560 D76 -3.13625 -0.00004 0.00000 -0.00012 -0.00012 -3.13637 D77 -3.13891 -0.00004 0.00000 -0.00011 -0.00011 -3.13903 D78 0.00217 0.00001 0.00000 0.00002 0.00002 0.00219 D79 -0.00463 0.00007 0.00000 0.00018 0.00018 -0.00445 D80 3.14040 0.00014 0.00000 0.00036 0.00036 3.14076 D81 3.13748 0.00002 0.00000 0.00004 0.00004 3.13752 D82 -0.00068 0.00009 0.00000 0.00022 0.00022 -0.00046 Item Value Threshold Converged? Maximum Force 0.019242 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.031967 0.001800 NO RMS Displacement 0.008429 0.001200 NO Predicted change in Energy=-2.814053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330006 0.684677 0.312959 2 6 0 0.445843 -0.176629 0.962013 3 6 0 1.526217 0.099755 1.993458 4 1 0 2.441973 0.406182 1.460552 5 6 0 1.883675 -1.222263 2.718588 6 1 0 2.182097 -1.992755 1.995607 7 1 0 2.710329 -1.090486 3.423474 8 1 0 1.026202 -1.617813 3.277053 9 14 0 1.136400 1.460509 3.299333 10 6 0 -0.408595 0.966475 4.275229 11 1 0 -0.714988 1.759930 4.966839 12 1 0 -1.240544 0.781212 3.586228 13 1 0 -0.261115 0.052097 4.861060 14 6 0 0.866844 3.181194 2.543861 15 1 0 0.855684 3.932679 3.342620 16 1 0 1.662049 3.459766 1.842276 17 1 0 -0.087351 3.254406 2.011804 18 6 0 2.635324 1.584504 4.457172 19 6 0 3.839799 2.157541 4.004149 20 6 0 4.970302 2.225281 4.819271 21 6 0 4.924733 1.716470 6.118886 22 6 0 3.743285 1.146651 6.594530 23 6 0 2.617161 1.081244 5.770645 24 1 0 1.708438 0.631707 6.164202 25 1 0 3.697628 0.752468 7.606875 26 1 0 5.803575 1.766728 6.756753 27 1 0 5.885491 2.675293 4.442145 28 1 0 3.902779 2.558939 2.993938 29 6 0 -1.359105 0.294639 -0.710680 30 1 0 -2.353587 0.680061 -0.447066 31 1 0 -1.117102 0.707392 -1.700115 32 1 0 -1.434033 -0.793918 -0.809781 33 1 0 -0.216491 1.753822 0.484411 34 1 0 0.290963 -1.237131 0.743123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571337 1.519036 0.000000 4 H 3.013039 2.138398 1.102949 0.000000 5 C 3.784687 2.499253 1.549619 2.132178 0.000000 6 H 4.038639 2.716838 2.192893 2.471582 1.097913 7 H 4.697887 3.467249 2.205389 2.482960 1.094343 8 H 3.990816 2.788053 2.201743 3.066047 1.097089 9 Si 3.416239 2.936009 1.925856 2.489426 2.844811 10 C 3.973055 3.607513 3.114671 4.045005 3.531035 11 H 4.791970 4.597436 4.076785 4.908471 4.549853 12 H 3.398925 3.263107 3.264394 4.268498 3.811490 13 H 4.592398 3.969215 3.379344 4.358384 3.288511 14 C 3.555555 3.735566 3.198904 3.369760 4.522710 15 H 4.597198 4.766725 4.118393 4.300543 5.293355 16 H 3.742755 3.934130 3.366152 3.174644 4.768483 17 H 3.090058 3.627444 3.543411 3.848862 4.942170 18 C 5.174686 4.484590 3.082935 3.225764 3.386087 19 C 5.760338 5.120730 3.691887 3.389846 4.111224 20 C 7.125558 6.412358 4.936072 4.580672 5.081898 21 C 7.898461 7.087850 5.584161 5.438844 5.426437 22 C 7.500884 6.659537 5.213565 5.347844 4.908445 23 C 6.215255 5.424002 4.052237 4.366154 3.893481 24 H 6.196378 5.413901 4.208478 4.765843 3.916653 25 H 8.332325 7.455972 6.054050 6.282823 5.575423 26 H 8.961816 8.127788 6.615405 6.418816 6.372320 27 H 7.723027 7.059359 5.624300 5.088868 5.846035 28 H 5.349484 4.854117 3.563229 3.019865 4.295356 29 C 1.503000 2.505561 3.959220 4.378914 4.957468 30 H 2.161606 3.249036 4.620150 5.168309 5.620907 31 H 2.161597 3.211108 4.582448 4.769440 5.679187 32 H 2.160014 2.655981 4.173713 4.649525 4.862104 33 H 1.088739 2.096051 2.837285 3.136306 4.273093 34 H 2.064943 1.093877 2.208269 2.800363 2.537600 6 7 8 9 10 6 H 0.000000 7 H 1.769723 0.000000 8 H 1.766006 1.770819 0.000000 9 Si 3.836432 3.000040 3.080375 0.000000 10 C 4.545921 3.832005 3.119863 1.893000 0.000000 11 H 5.594994 4.715893 4.158879 2.509555 1.096254 12 H 4.683956 4.374830 3.314974 2.488697 1.095985 13 H 4.285035 3.493083 2.637208 2.525007 1.095918 14 C 5.366583 4.734913 4.857308 1.898462 3.086966 15 H 6.219693 5.355224 5.553498 2.488433 3.356564 16 H 5.479410 4.929895 5.314574 2.529100 4.052569 17 H 5.716935 5.357043 5.155519 2.524552 3.234334 18 C 4.365947 2.868750 3.773167 1.898088 3.111350 19 C 4.899711 3.487487 4.764274 2.879408 4.420517 20 C 5.791285 4.248533 5.718718 4.194508 5.550955 21 C 6.187231 4.477481 5.864471 4.729362 5.692623 22 C 5.783015 4.015891 5.102006 4.213393 4.759173 23 C 4.887704 3.199109 4.004255 2.905835 3.377075 24 H 4.948670 3.388411 3.723093 3.036711 2.856942 25 H 6.428017 4.676760 5.612674 5.061238 5.292139 26 H 7.065219 5.370530 6.810781 5.816361 6.737167 27 H 6.441377 5.029954 6.587936 5.033447 6.524066 28 H 4.967426 3.863255 5.079381 2.992102 4.771330 29 C 5.009618 5.964067 5.024856 4.864874 5.119973 30 H 5.803708 6.615071 5.529219 5.179248 5.115183 31 H 5.642151 6.643249 5.896823 5.535335 6.022776 32 H 4.731154 5.931622 4.840844 5.345501 5.477941 33 H 4.698273 5.029359 4.550940 3.136898 3.876482 34 H 2.390831 3.613740 2.665763 3.811330 4.221497 11 12 13 14 15 11 H 0.000000 12 H 1.772056 0.000000 13 H 1.770278 1.765244 0.000000 14 C 3.223818 3.359691 4.053757 0.000000 15 H 3.134634 3.792790 4.314141 1.096755 0.000000 16 H 4.278158 4.317529 4.942046 1.096437 1.767740 17 H 3.370403 3.150453 4.289899 1.094958 1.766478 18 C 3.393394 4.052921 3.301629 3.055765 3.150122 19 C 4.672361 5.280040 4.688783 3.466810 3.534639 20 C 5.706212 6.494639 5.664998 4.788489 4.693164 21 C 5.756349 6.730506 5.589748 5.602918 5.401518 22 C 4.785571 5.832836 4.498687 5.368538 5.164795 23 C 3.494272 4.443375 3.189194 4.229130 4.138694 24 H 2.929088 3.919795 2.431720 4.507220 4.425486 25 H 5.239842 6.368043 4.868436 6.288574 6.031107 26 H 6.759845 7.787366 6.581343 6.642326 6.389778 27 H 6.684274 7.422972 6.696075 5.389456 5.299899 28 H 5.084735 5.474020 5.206574 3.131561 3.360585 29 C 5.898829 4.325995 5.684074 4.886623 5.879615 30 H 5.758602 4.185279 5.740120 5.056925 5.936386 31 H 6.761494 5.288299 6.649145 5.297836 6.302661 32 H 6.356769 4.673690 5.852343 5.687044 6.695219 33 H 4.510066 3.408214 4.696053 2.729897 3.750512 34 H 5.275802 3.808211 4.350207 4.805819 5.814055 16 17 18 19 20 16 H 0.000000 17 H 1.769552 0.000000 18 C 3.361778 4.022606 0.000000 19 C 3.333478 4.538178 1.408674 0.000000 20 C 4.618548 5.875443 2.448231 1.395367 0.000000 21 C 5.654518 6.659907 2.831979 2.417383 1.396412 22 C 5.680313 6.333860 2.446956 2.782318 2.412584 23 C 4.690595 5.115262 1.406702 2.402867 2.784099 24 H 5.165182 5.229323 2.163537 3.396572 3.871444 25 H 6.686078 7.203512 3.426573 3.869636 3.399944 26 H 6.646104 7.709134 3.919068 3.403819 2.158345 27 H 5.021173 6.474317 3.428358 2.155171 1.087339 28 H 2.675572 4.167662 2.167262 1.088858 2.140741 29 C 5.065865 4.217759 6.657770 7.261447 8.623754 30 H 5.393810 4.220085 7.053992 7.768803 9.152124 31 H 5.277099 4.618009 7.263760 7.694961 9.047810 32 H 5.891770 5.115058 7.068051 7.726470 9.045291 33 H 2.878012 2.145077 4.893296 5.385632 6.776142 34 H 5.014864 4.682582 5.220327 5.895111 7.106300 21 22 23 24 25 21 C 0.000000 22 C 1.395260 0.000000 23 C 2.418610 1.396861 0.000000 24 H 3.394602 2.142651 1.087542 0.000000 25 H 2.156200 1.087339 2.155747 2.460237 0.000000 26 H 1.087089 2.157686 3.405221 4.290634 2.487256 27 H 2.157281 3.399788 3.871420 4.958781 4.301107 28 H 3.394031 3.870951 3.398014 4.310445 4.958288 29 C 9.388887 8.951335 7.644410 7.535744 9.744839 30 H 9.856968 9.325966 7.970522 7.759591 10.074146 31 H 9.932713 9.623796 8.360427 8.356846 10.478727 32 H 9.733571 9.240902 7.951755 7.781001 9.978244 33 H 7.627640 7.306301 6.035413 6.101190 8.188561 34 H 7.687290 7.199994 6.005168 5.906766 7.916752 26 27 28 29 30 26 H 0.000000 27 H 2.487894 0.000000 28 H 4.289452 2.458046 0.000000 29 C 10.451487 9.203439 6.821926 0.000000 30 H 10.936871 9.786100 7.383280 1.098652 0.000000 31 H 10.978915 9.520310 7.117694 1.099050 1.760617 32 H 10.779254 9.653683 7.361487 1.095624 1.774755 33 H 8.693885 7.331231 4.890227 2.205227 2.566670 34 H 8.693435 7.764572 5.702766 2.680035 3.476467 31 32 33 34 31 H 0.000000 32 H 1.773998 0.000000 33 H 2.584235 3.106175 0.000000 34 H 3.425380 2.362956 3.044707 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2618143 0.3038118 0.2991855 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.9160714904 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001053 -0.000683 -0.000657 Rot= 1.000000 0.000071 0.000009 0.000022 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937047570 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004415277 0.006769390 -0.006533699 2 6 0.003545857 -0.006141683 0.007307631 3 6 0.001589748 -0.003845754 -0.000490148 4 1 -0.000658780 0.002624684 0.000370212 5 6 0.000357961 0.000200868 0.000121786 6 1 -0.000042197 -0.000005496 0.000001939 7 1 0.000005036 -0.000027294 0.000021402 8 1 -0.000013057 0.000000695 0.000012451 9 14 -0.000637896 0.000342731 -0.000041618 10 6 0.000081544 -0.000119071 0.000033462 11 1 0.000083370 -0.000044177 0.000086219 12 1 -0.000106160 0.000244065 0.000041763 13 1 -0.000013009 -0.000039027 -0.000070514 14 6 0.000258986 0.000048430 -0.000001434 15 1 0.000116707 0.000020270 -0.000008818 16 1 -0.000020246 -0.000047036 -0.000032317 17 1 -0.000032491 0.000094074 0.000070891 18 6 0.000607306 -0.001181719 -0.000591186 19 6 -0.000013524 0.000006758 0.000030089 20 6 -0.000038224 0.000002888 0.000025095 21 6 -0.000140615 0.000321160 0.000108408 22 6 0.000010741 -0.000010484 -0.000035948 23 6 -0.000148943 0.000515307 0.000174747 24 1 -0.000001362 0.000001457 0.000002241 25 1 0.000020202 -0.000068741 -0.000026089 26 1 -0.000015518 0.000032860 0.000013838 27 1 0.000033532 -0.000110302 -0.000037579 28 1 -0.000059611 0.000186557 0.000078545 29 6 -0.000501311 0.000325837 -0.000402464 30 1 -0.000033477 -0.000081079 -0.000028794 31 1 -0.000097050 0.000046176 0.000013254 32 1 0.000078700 0.000005717 -0.000021759 33 1 -0.000234215 0.000343072 -0.000216096 34 1 0.000433272 -0.000411134 0.000024488 ------------------------------------------------------------------- Cartesian Forces: Max 0.007307631 RMS 0.001538446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011343104 RMS 0.000897581 Search for a local minimum. Step number 25 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00877847 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01134 0.00000 0.05000 0.05000 2.56061 R2 2.84026 0.00060 0.00000 0.00266 0.00266 2.84292 R3 2.05742 0.00028 0.00000 0.00122 0.00122 2.05864 R4 2.87056 0.00062 0.00000 0.00274 0.00274 2.87330 R5 2.06713 0.00033 0.00000 0.00147 0.00147 2.06860 R6 2.08427 0.00000 0.00000 0.00001 0.00001 2.08428 R7 2.92836 0.00001 0.00000 0.00003 0.00003 2.92839 R8 3.63934 0.00002 0.00000 0.00007 0.00007 3.63941 R9 2.07476 -0.00001 0.00000 -0.00005 -0.00005 2.07471 R10 2.06801 0.00001 0.00000 0.00007 0.00007 2.06807 R11 2.07320 0.00002 0.00000 0.00008 0.00008 2.07328 R12 3.57725 0.00000 0.00000 -0.00002 -0.00002 3.57723 R13 3.58757 0.00005 0.00000 0.00022 0.00022 3.58779 R14 3.58687 0.00002 0.00000 0.00010 0.00010 3.58697 R15 2.07162 0.00000 0.00000 0.00001 0.00001 2.07162 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07116 R17 2.07098 -0.00001 0.00000 -0.00004 -0.00004 2.07095 R18 2.07257 0.00000 0.00000 0.00002 0.00002 2.07258 R19 2.07197 0.00000 0.00000 -0.00002 -0.00002 2.07195 R20 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R21 2.66201 -0.00004 0.00000 -0.00015 -0.00015 2.66185 R22 2.65828 -0.00003 0.00000 -0.00015 -0.00015 2.65813 R23 2.63686 -0.00003 0.00000 -0.00015 -0.00015 2.63671 R24 2.05764 -0.00001 0.00000 -0.00002 -0.00002 2.05762 R25 2.63884 -0.00004 0.00000 -0.00017 -0.00017 2.63867 R26 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R27 2.63666 -0.00004 0.00000 -0.00019 -0.00019 2.63647 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63968 -0.00003 0.00000 -0.00015 -0.00015 2.63953 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05516 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07615 0.00000 0.00000 -0.00002 -0.00002 2.07613 R33 2.07690 -0.00002 0.00000 -0.00009 -0.00009 2.07682 R34 2.07043 -0.00001 0.00000 -0.00003 -0.00003 2.07040 A1 2.17043 0.00048 0.00000 0.00212 0.00212 2.17254 A2 2.09302 0.00015 0.00000 0.00066 0.00066 2.09369 A3 2.01914 -0.00063 0.00000 -0.00277 -0.00277 2.01637 A4 2.25120 0.00030 0.00000 0.00131 0.00131 2.25251 A5 2.03541 0.00030 0.00000 0.00129 0.00129 2.03670 A6 1.99651 -0.00059 0.00000 -0.00259 -0.00259 1.99391 A7 1.88914 0.00000 0.00000 -0.00007 -0.00007 1.88906 A8 1.90348 0.00038 0.00000 0.00071 0.00070 1.90418 A9 2.03199 0.00001 0.00000 0.00089 0.00089 2.03288 A10 1.84584 0.00071 0.00000 0.00042 0.00041 1.84625 A11 1.87484 -0.00100 0.00000 -0.00194 -0.00194 1.87290 A12 1.90942 -0.00004 0.00000 -0.00007 -0.00007 1.90934 A13 1.93185 0.00000 0.00000 -0.00001 -0.00001 1.93185 A14 1.95296 0.00005 0.00000 0.00024 0.00024 1.95319 A15 1.94496 -0.00002 0.00000 -0.00010 -0.00010 1.94486 A16 1.87899 0.00000 0.00000 -0.00002 -0.00002 1.87897 A17 1.86986 -0.00001 0.00000 -0.00003 -0.00003 1.86983 A18 1.88172 -0.00002 0.00000 -0.00009 -0.00009 1.88163 A19 1.90749 0.00025 0.00000 0.00108 0.00108 1.90857 A20 1.98156 -0.00006 0.00000 -0.00025 -0.00025 1.98132 A21 1.87543 -0.00011 0.00000 -0.00050 -0.00050 1.87493 A22 1.90266 0.00009 0.00000 0.00038 0.00038 1.90304 A23 1.92527 0.00001 0.00000 0.00004 0.00004 1.92532 A24 1.87094 -0.00018 0.00000 -0.00081 -0.00081 1.87014 A25 1.94384 -0.00006 0.00000 -0.00025 -0.00025 1.94359 A26 1.91725 0.00008 0.00000 0.00035 0.00035 1.91760 A27 1.96437 -0.00001 0.00000 -0.00003 -0.00003 1.96434 A28 1.88263 -0.00005 0.00000 -0.00024 -0.00024 1.88238 A29 1.87996 0.00000 0.00000 0.00002 0.00002 1.87998 A30 1.87252 0.00003 0.00000 0.00015 0.00015 1.87268 A31 1.90991 -0.00001 0.00000 -0.00003 -0.00003 1.90988 A32 1.96268 -0.00007 0.00000 -0.00029 -0.00029 1.96239 A33 1.95811 0.00012 0.00000 0.00051 0.00051 1.95862 A34 1.87477 0.00000 0.00000 -0.00002 -0.00002 1.87475 A35 1.87466 -0.00003 0.00000 -0.00014 -0.00014 1.87452 A36 1.87980 -0.00001 0.00000 -0.00005 -0.00005 1.87976 A37 2.10091 0.00001 0.00000 0.00005 0.00005 2.10096 A38 2.13650 0.00001 0.00000 0.00003 0.00003 2.13653 A39 2.04525 -0.00001 0.00000 -0.00003 -0.00003 2.04522 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09184 0.00000 0.00000 0.00002 0.00002 2.09185 A42 2.06828 0.00000 0.00000 -0.00001 -0.00001 2.06826 A43 2.09387 0.00000 0.00000 0.00002 0.00002 2.09389 A44 2.09370 0.00000 0.00000 -0.00001 -0.00001 2.09369 A45 2.09562 0.00000 0.00000 -0.00001 -0.00001 2.09561 A46 2.08715 0.00000 0.00000 -0.00001 -0.00001 2.08714 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09833 0.00000 0.00000 0.00001 0.00001 2.09833 A49 2.09520 0.00000 0.00000 -0.00001 -0.00001 2.09519 A50 2.09554 0.00000 0.00000 0.00000 0.00000 2.09555 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12182 0.00001 0.00000 0.00003 0.00003 2.12185 A53 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A54 2.07093 0.00000 0.00000 -0.00002 -0.00002 2.07091 A55 1.94477 0.00010 0.00000 0.00044 0.00044 1.94521 A56 1.94434 0.00008 0.00000 0.00036 0.00036 1.94469 A57 1.94578 -0.00009 0.00000 -0.00041 -0.00041 1.94537 A58 1.85832 -0.00007 0.00000 -0.00033 -0.00033 1.85799 A59 1.88425 -0.00001 0.00000 -0.00006 -0.00006 1.88419 A60 1.88258 0.00000 0.00000 -0.00001 -0.00001 1.88257 D1 3.12384 -0.00043 0.00000 0.00010 0.00010 3.12394 D2 -0.03064 0.00044 0.00000 -0.00005 -0.00005 -0.03069 D3 0.02079 -0.00048 0.00000 -0.00013 -0.00013 0.02066 D4 -3.13369 0.00039 0.00000 -0.00028 -0.00028 -3.13397 D5 2.16881 -0.00012 0.00000 -0.00052 -0.00052 2.16829 D6 -2.04177 -0.00009 0.00000 -0.00040 -0.00040 -2.04218 D7 0.06230 -0.00010 0.00000 -0.00045 -0.00045 0.06185 D8 -1.00986 -0.00005 0.00000 -0.00023 -0.00023 -1.01009 D9 1.06275 -0.00003 0.00000 -0.00011 -0.00011 1.06263 D10 -3.11637 -0.00004 0.00000 -0.00016 -0.00016 -3.11653 D11 -1.39626 0.00177 0.00000 0.00000 0.00000 -1.39626 D12 2.88664 0.00073 0.00000 -0.00082 -0.00082 2.88582 D13 0.71642 0.00046 0.00000 -0.00199 -0.00199 0.71444 D14 1.75798 0.00091 0.00000 0.00013 0.00013 1.75811 D15 -0.24230 -0.00013 0.00000 -0.00069 -0.00069 -0.24300 D16 -2.41252 -0.00040 0.00000 -0.00186 -0.00186 -2.41438 D17 0.97409 0.00007 0.00000 -0.00049 -0.00049 0.97359 D18 3.06990 0.00010 0.00000 -0.00037 -0.00037 3.06953 D19 -1.10492 0.00010 0.00000 -0.00038 -0.00038 -1.10530 D20 -1.05407 -0.00048 0.00000 -0.00097 -0.00097 -1.05504 D21 1.04174 -0.00046 0.00000 -0.00084 -0.00084 1.04090 D22 -3.13308 -0.00046 0.00000 -0.00086 -0.00086 -3.13394 D23 -3.06845 0.00033 0.00000 0.00110 0.00110 -3.06735 D24 -0.97264 0.00036 0.00000 0.00123 0.00123 -0.97141 D25 1.13573 0.00036 0.00000 0.00121 0.00121 1.13694 D26 1.04404 0.00043 0.00000 0.00090 0.00090 1.04494 D27 -1.08412 0.00018 0.00000 -0.00021 -0.00021 -1.08433 D28 3.13331 0.00051 0.00000 0.00127 0.00127 3.13458 D29 -3.11888 -0.00034 0.00000 -0.00010 -0.00010 -3.11898 D30 1.03613 -0.00059 0.00000 -0.00121 -0.00121 1.03493 D31 -1.02962 -0.00026 0.00000 0.00027 0.00027 -1.02935 D32 -1.12313 -0.00006 0.00000 -0.00067 -0.00067 -1.12380 D33 3.03189 -0.00031 0.00000 -0.00178 -0.00178 3.03011 D34 0.96613 0.00003 0.00000 -0.00030 -0.00030 0.96583 D35 -3.05141 -0.00014 0.00000 -0.00062 -0.00062 -3.05204 D36 -0.96673 -0.00019 0.00000 -0.00086 -0.00086 -0.96759 D37 1.11846 -0.00010 0.00000 -0.00045 -0.00045 1.11801 D38 -0.87642 0.00001 0.00000 0.00003 0.00003 -0.87638 D39 1.20826 -0.00005 0.00000 -0.00020 -0.00020 1.20807 D40 -2.98973 0.00005 0.00000 0.00021 0.00021 -2.98952 D41 1.17350 -0.00016 0.00000 -0.00070 -0.00070 1.17280 D42 -3.02500 -0.00021 0.00000 -0.00093 -0.00093 -3.02593 D43 -0.93981 -0.00012 0.00000 -0.00052 -0.00052 -0.94033 D44 -2.94062 0.00030 0.00000 0.00131 0.00131 -2.93931 D45 -0.85866 0.00025 0.00000 0.00108 0.00108 -0.85757 D46 1.26363 0.00027 0.00000 0.00119 0.00119 1.26482 D47 1.21171 -0.00004 0.00000 -0.00019 -0.00019 1.21152 D48 -2.98951 -0.00009 0.00000 -0.00042 -0.00042 -2.98992 D49 -0.86722 -0.00007 0.00000 -0.00031 -0.00031 -0.86753 D50 -0.87229 0.00000 0.00000 0.00001 0.00001 -0.87227 D51 1.20968 -0.00005 0.00000 -0.00021 -0.00021 1.20947 D52 -2.95122 -0.00002 0.00000 -0.00011 -0.00011 -2.95133 D53 1.25531 -0.00003 0.00000 -0.00015 -0.00015 1.25517 D54 -1.85033 -0.00044 0.00000 -0.00194 -0.00194 -1.85226 D55 -2.94998 0.00020 0.00000 0.00089 0.00089 -2.94909 D56 0.22757 -0.00020 0.00000 -0.00090 -0.00090 0.22666 D57 -0.88057 0.00020 0.00000 0.00089 0.00089 -0.87968 D58 2.29698 -0.00020 0.00000 -0.00090 -0.00090 2.29608 D59 -3.10703 -0.00035 0.00000 -0.00154 -0.00154 -3.10856 D60 0.03223 -0.00020 0.00000 -0.00086 -0.00086 0.03136 D61 0.00044 0.00004 0.00000 0.00016 0.00016 0.00061 D62 3.13970 0.00019 0.00000 0.00084 0.00084 3.14053 D63 3.10811 0.00036 0.00000 0.00158 0.00158 3.10969 D64 -0.03714 0.00029 0.00000 0.00130 0.00130 -0.03584 D65 0.00139 -0.00004 0.00000 -0.00016 -0.00016 0.00123 D66 3.13933 -0.00010 0.00000 -0.00044 -0.00044 3.13889 D67 0.00077 -0.00006 0.00000 -0.00029 -0.00029 0.00049 D68 -3.13957 -0.00002 0.00000 -0.00007 -0.00007 -3.13965 D69 -3.13851 -0.00022 0.00000 -0.00095 -0.00095 -3.13946 D70 0.00433 -0.00017 0.00000 -0.00074 -0.00074 0.00359 D71 -0.00380 0.00009 0.00000 0.00040 0.00040 -0.00340 D72 3.14083 0.00004 0.00000 0.00018 0.00018 3.14101 D73 3.13655 0.00004 0.00000 0.00018 0.00018 3.13673 D74 -0.00202 -0.00001 0.00000 -0.00003 -0.00003 -0.00204 D75 0.00560 -0.00009 0.00000 -0.00040 -0.00040 0.00520 D76 -3.13637 -0.00004 0.00000 -0.00018 -0.00018 -3.13655 D77 -3.13903 -0.00004 0.00000 -0.00018 -0.00018 -3.13921 D78 0.00219 0.00001 0.00000 0.00003 0.00003 0.00222 D79 -0.00445 0.00006 0.00000 0.00028 0.00028 -0.00417 D80 3.14076 0.00013 0.00000 0.00056 0.00056 3.14132 D81 3.13752 0.00002 0.00000 0.00007 0.00007 3.13759 D82 -0.00046 0.00008 0.00000 0.00035 0.00035 -0.00011 Item Value Threshold Converged? Maximum Force 0.011343 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.032097 0.001800 NO RMS Displacement 0.008784 0.001200 NO Predicted change in Energy=-4.793486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343147 0.692514 0.300226 2 6 0 0.449815 -0.183298 0.963723 3 6 0 1.529428 0.095080 1.997558 4 1 0 2.445208 0.403439 1.465799 5 6 0 1.888437 -1.225748 2.724121 6 1 0 2.188686 -1.996354 2.002057 7 1 0 2.714231 -1.092245 3.429745 8 1 0 1.031023 -1.622194 3.282127 9 14 0 1.138289 1.456793 3.302097 10 6 0 -0.406554 0.964368 4.279027 11 1 0 -0.712182 1.758807 4.969850 12 1 0 -1.239127 0.778876 3.590799 13 1 0 -0.259145 0.050643 4.865856 14 6 0 0.869813 3.176918 2.544675 15 1 0 0.859167 3.929280 3.342630 16 1 0 1.665436 3.454009 1.842992 17 1 0 -0.084180 3.250652 2.012325 18 6 0 2.637500 1.582597 4.459460 19 6 0 3.841521 2.155800 4.005696 20 6 0 4.971558 2.226445 4.821082 21 6 0 4.925884 1.720789 6.121831 22 6 0 3.744939 1.150758 6.598174 23 6 0 2.619281 1.082425 5.774027 24 1 0 1.710731 0.633229 6.168365 25 1 0 3.699238 0.758840 7.611390 26 1 0 5.804365 1.773480 6.759986 27 1 0 5.886467 2.676475 4.443312 28 1 0 3.904342 2.555612 2.994860 29 6 0 -1.371608 0.301638 -0.725802 30 1 0 -2.367144 0.684899 -0.463058 31 1 0 -1.129632 0.715690 -1.714650 32 1 0 -1.444371 -0.786960 -0.825908 33 1 0 -0.233476 1.762833 0.470949 34 1 0 0.299080 -1.245460 0.746090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596999 1.520485 0.000000 4 H 3.035959 2.139611 1.102953 0.000000 5 C 3.812475 2.501067 1.549635 2.132514 0.000000 6 H 4.066500 2.718268 2.192883 2.472323 1.097889 7 H 4.725126 3.469154 2.205597 2.483249 1.094378 8 H 4.017207 2.789843 2.201717 3.066294 1.097133 9 Si 3.433658 2.938007 1.925895 2.487886 2.844785 10 C 3.988582 3.611336 3.115893 4.044927 3.532892 11 H 4.804015 4.601203 4.077662 4.907597 4.551273 12 H 3.411468 3.268002 3.266633 4.269767 3.814618 13 H 4.611295 3.972907 3.380548 4.358713 3.290640 14 C 3.561051 3.737226 3.198774 3.367199 4.522528 15 H 4.602002 4.768654 4.118198 4.297624 5.293038 16 H 3.747050 3.934572 3.365233 3.171166 4.767205 17 H 3.089080 3.629977 3.544232 3.847482 4.943281 18 C 5.193817 4.486037 3.082448 3.223258 3.385158 19 C 5.777816 5.121392 3.691200 3.386965 4.109968 20 C 7.144030 6.413442 4.935915 4.578615 5.081388 21 C 7.919035 7.089909 5.584663 5.437627 5.427024 22 C 7.522406 6.662176 5.214270 5.346874 4.909446 23 C 6.236226 5.426570 4.052696 4.364877 3.894062 24 H 6.217475 5.417095 4.209288 4.765122 3.917932 25 H 8.354544 7.459079 6.055061 6.282292 5.577005 26 H 8.982699 8.129997 6.616104 6.417893 6.373230 27 H 7.740113 7.059959 5.623975 5.086701 5.845271 28 H 5.364079 4.853957 3.562168 3.016446 4.293699 29 C 1.504410 2.531252 3.984390 4.402450 4.986258 30 H 2.163151 3.274863 4.646051 5.192152 5.649660 31 H 2.163058 3.236744 4.608280 4.795022 5.707943 32 H 2.160953 2.674907 4.194453 4.668812 4.889055 33 H 1.089383 2.120646 2.867013 3.164337 4.302431 34 H 2.089736 1.094657 2.208388 2.800485 2.537529 6 7 8 9 10 6 H 0.000000 7 H 1.769719 0.000000 8 H 1.766001 1.770826 0.000000 9 Si 3.836360 2.999579 3.080920 0.000000 10 C 4.548158 3.832784 3.122618 1.892991 0.000000 11 H 5.596791 4.716007 4.161531 2.509354 1.096257 12 H 4.687847 4.376765 3.318734 2.488982 1.096013 13 H 4.287589 3.494220 2.640287 2.524960 1.095898 14 C 5.366247 4.734024 4.858118 1.898578 3.087469 15 H 6.219155 5.353929 5.554463 2.488522 3.357020 16 H 5.477732 4.928101 5.314267 2.528981 4.052866 17 H 5.718137 5.357325 5.157587 2.525049 3.235577 18 C 4.364533 2.867225 3.773270 1.898143 3.111434 19 C 4.897634 3.486015 4.764000 2.879431 4.420448 20 C 5.789931 4.247946 5.719110 4.194476 5.550743 21 C 6.187240 4.477934 5.865952 4.729320 5.692362 22 C 5.783643 4.016511 5.103996 4.213361 4.759000 23 C 4.887949 3.199040 4.005883 2.905844 3.377076 24 H 4.949876 3.388851 3.725494 3.036683 2.856947 25 H 6.429423 4.677917 5.615267 5.061186 5.291920 26 H 7.065598 5.371388 6.812555 5.816318 6.736864 27 H 6.439614 5.029279 6.588038 5.033407 6.523833 28 H 4.964828 3.861651 5.078637 2.992131 4.771265 29 C 5.039610 5.992124 5.053440 4.884458 5.139927 30 H 5.832795 6.643231 5.558474 5.201949 5.139007 31 H 5.672770 6.671485 5.924687 5.555218 6.042255 32 H 4.760160 5.957999 4.868382 5.361435 5.495869 33 H 4.726801 5.059142 4.578219 3.160823 3.894735 34 H 2.389960 3.613646 2.666300 3.813085 4.226453 11 12 13 14 15 11 H 0.000000 12 H 1.771925 0.000000 13 H 1.770278 1.765349 0.000000 14 C 3.224163 3.360448 4.054137 0.000000 15 H 3.134954 3.793345 4.314472 1.096765 0.000000 16 H 4.278320 4.318294 4.942128 1.096428 1.767729 17 H 3.371490 3.152009 4.291074 1.094959 1.766394 18 C 3.392921 4.053243 3.301907 3.054993 3.149079 19 C 4.671554 5.280251 4.689033 3.465302 3.532609 20 C 5.704885 6.494741 5.665366 4.786412 4.690120 21 C 5.754675 6.730578 5.590294 5.600721 5.398109 22 C 4.784046 5.832969 4.499319 5.366800 5.162019 23 C 3.493257 4.443641 3.189779 4.228033 4.136941 24 H 2.928118 3.920041 2.432355 4.506510 4.424240 25 H 5.238158 6.368125 4.869117 6.286840 6.028268 26 H 6.757972 7.787411 6.581949 6.639902 6.385983 27 H 6.682928 7.423055 6.696423 5.387215 5.296675 28 H 5.084072 5.474232 5.206739 3.130025 3.358720 29 C 5.915965 4.344923 5.706769 4.897675 5.889675 30 H 5.780024 4.208921 5.765697 5.072918 5.951331 31 H 6.778267 5.306955 6.671064 5.310110 6.313363 32 H 6.372429 4.690551 5.873884 5.694612 6.702679 33 H 4.524300 3.422422 4.716722 2.741755 3.759509 34 H 5.280949 3.815284 4.354764 4.808126 5.816670 16 17 18 19 20 16 H 0.000000 17 H 1.769516 0.000000 18 C 3.360506 4.022241 0.000000 19 C 3.331363 4.536889 1.408593 0.000000 20 C 4.615883 5.873551 2.448089 1.395288 0.000000 21 C 5.651817 6.658022 2.831832 2.417251 1.396324 22 C 5.678121 6.332593 2.446836 2.782155 2.412416 23 C 4.689059 5.114716 1.406624 2.402707 2.783898 24 H 5.164079 5.229272 2.163459 3.396415 3.871240 25 H 6.683914 7.202286 3.426445 3.869467 3.399776 26 H 6.643172 7.706964 3.918915 3.403680 2.158261 27 H 5.018299 6.472094 3.428209 2.155090 1.087334 28 H 2.673316 4.166146 2.167188 1.088846 2.140651 29 C 5.075409 4.225103 6.678378 7.280227 8.643411 30 H 5.408099 4.233501 7.076970 7.789790 9.173606 31 H 5.288441 4.627023 7.284397 7.714184 9.067673 32 H 5.897436 5.119375 7.086013 7.742409 9.062740 33 H 2.889368 2.147495 4.917642 5.408739 6.799336 34 H 5.015490 4.686712 5.220654 5.894277 7.105754 21 22 23 24 25 21 C 0.000000 22 C 1.395159 0.000000 23 C 2.418448 1.396780 0.000000 24 H 3.394431 2.142563 1.087540 0.000000 25 H 2.156105 1.087334 2.155671 2.460135 0.000000 26 H 1.087082 2.157592 3.405060 4.290458 2.487156 27 H 2.157193 3.399615 3.871214 4.958572 4.300931 28 H 3.393880 3.870775 3.397857 4.310293 4.958106 29 C 9.410763 8.974446 7.667112 7.559120 9.768894 30 H 9.880389 9.350700 7.995230 7.785082 10.099662 31 H 9.954392 9.646438 8.382668 8.379522 10.502137 32 H 9.753975 9.262866 7.972893 7.803298 10.001711 33 H 7.652008 7.331120 6.060018 6.125071 8.213413 34 H 7.687948 7.201576 6.006874 5.909594 7.919006 26 27 28 29 30 26 H 0.000000 27 H 2.487793 0.000000 28 H 4.289288 2.457934 0.000000 29 C 10.473678 9.221672 6.838082 0.000000 30 H 10.960426 9.806168 7.401912 1.098643 0.000000 31 H 11.000849 9.538910 7.134822 1.099005 1.760360 32 H 10.800269 9.669604 7.374265 1.095610 1.774694 33 H 8.718235 7.353102 4.911228 2.205141 2.566486 34 H 8.694200 7.763370 5.701143 2.711305 3.506719 31 32 33 34 31 H 0.000000 32 H 1.773945 0.000000 33 H 2.583882 3.106372 0.000000 34 H 3.455802 2.391866 3.067433 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2608578 0.3028284 0.2982345 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8156124923 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000406 -0.000312 0.000841 Rot= 1.000000 -0.000046 -0.000017 -0.000019 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936839874 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011417365 -0.011079126 0.006912873 2 6 -0.012330755 0.011789483 -0.006089669 3 6 0.000586512 -0.003269140 -0.001376928 4 1 -0.000641367 0.002593492 0.000309655 5 6 0.000100019 0.000070311 -0.000054415 6 1 -0.000020114 -0.000034595 -0.000007614 7 1 -0.000013644 0.000057188 -0.000045479 8 1 0.000014557 0.000026101 -0.000001719 9 14 -0.000786115 0.000491582 -0.000109868 10 6 0.000057158 -0.000112982 0.000008123 11 1 0.000105569 -0.000043074 0.000102400 12 1 -0.000039450 0.000227815 0.000015150 13 1 -0.000019015 -0.000053937 -0.000057969 14 6 0.000243916 0.000002361 -0.000026438 15 1 0.000125240 0.000001995 -0.000006008 16 1 -0.000017180 -0.000038734 -0.000037791 17 1 -0.000037906 0.000022064 0.000052527 18 6 0.000520430 -0.001142790 -0.000585414 19 6 -0.000015379 0.000035807 -0.000033348 20 6 0.000021084 0.000048399 -0.000003793 21 6 -0.000054410 0.000287485 0.000135094 22 6 -0.000007739 -0.000027060 0.000043947 23 6 -0.000210577 0.000466681 0.000191606 24 1 -0.000002192 -0.000014058 -0.000001228 25 1 0.000017020 -0.000064860 -0.000018511 26 1 -0.000009779 0.000031992 0.000016386 27 1 0.000035142 -0.000100093 -0.000036800 28 1 -0.000050698 0.000162267 0.000060138 29 6 0.000788388 -0.000567034 0.000760649 30 1 0.000022143 -0.000019397 0.000148075 31 1 0.000057110 0.000102073 0.000017557 32 1 0.000000673 0.000002660 -0.000102093 33 1 0.000437052 -0.000576857 0.000322512 34 1 -0.000293057 0.000723979 -0.000501606 ------------------------------------------------------------------- Cartesian Forces: Max 0.012330755 RMS 0.002535429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019246226 RMS 0.001482452 Search for a local minimum. Step number 26 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00843170 RMS(Int)= 0.00001082 Iteration 2 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01925 0.00000 -0.05000 -0.05000 2.51061 R2 2.84292 -0.00103 0.00000 -0.00267 -0.00267 2.84025 R3 2.05864 -0.00047 0.00000 -0.00123 -0.00123 2.05740 R4 2.87330 -0.00113 0.00000 -0.00295 -0.00295 2.87035 R5 2.06860 -0.00056 0.00000 -0.00146 -0.00146 2.06714 R6 2.08428 0.00004 0.00000 0.00011 0.00011 2.08439 R7 2.92839 -0.00013 0.00000 -0.00033 -0.00033 2.92805 R8 3.63941 -0.00005 0.00000 -0.00013 -0.00013 3.63929 R9 2.07471 0.00002 0.00000 0.00006 0.00006 2.07477 R10 2.06807 -0.00003 0.00000 -0.00008 -0.00008 2.06799 R11 2.07328 -0.00002 0.00000 -0.00005 -0.00005 2.07323 R12 3.57723 -0.00006 0.00000 -0.00015 -0.00015 3.57709 R13 3.58779 -0.00005 0.00000 -0.00012 -0.00012 3.58767 R14 3.58697 0.00003 0.00000 0.00008 0.00008 3.58705 R15 2.07162 0.00001 0.00000 0.00002 0.00002 2.07164 R16 2.07116 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07095 0.00001 0.00000 0.00003 0.00003 2.07097 R18 2.07258 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R19 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R20 2.06917 0.00001 0.00000 0.00002 0.00002 2.06920 R21 2.66185 0.00004 0.00000 0.00011 0.00011 2.66196 R22 2.65813 0.00004 0.00000 0.00011 0.00011 2.65825 R23 2.63671 0.00004 0.00000 0.00011 0.00011 2.63682 R24 2.05762 0.00000 0.00000 0.00001 0.00001 2.05763 R25 2.63867 0.00005 0.00000 0.00012 0.00012 2.63880 R26 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R27 2.63647 0.00005 0.00000 0.00014 0.00014 2.63661 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.63953 0.00005 0.00000 0.00012 0.00012 2.63965 R30 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R31 2.05515 0.00000 0.00000 0.00001 0.00001 2.05517 R32 2.07613 0.00001 0.00000 0.00003 0.00003 2.07616 R33 2.07682 0.00003 0.00000 0.00008 0.00008 2.07690 R34 2.07040 0.00001 0.00000 0.00002 0.00002 2.07043 A1 2.17254 -0.00082 0.00000 -0.00213 -0.00213 2.17042 A2 2.09369 -0.00024 0.00000 -0.00063 -0.00063 2.09306 A3 2.01637 0.00106 0.00000 0.00276 0.00276 2.01913 A4 2.25251 -0.00045 0.00000 -0.00118 -0.00118 2.25133 A5 2.03670 -0.00050 0.00000 -0.00132 -0.00132 2.03538 A6 1.99391 0.00096 0.00000 0.00250 0.00250 1.99641 A7 1.88906 0.00010 0.00000 0.00022 0.00022 1.88928 A8 1.90418 0.00021 0.00000 -0.00002 -0.00002 1.90416 A9 2.03288 -0.00021 0.00000 -0.00006 -0.00006 2.03282 A10 1.84625 0.00068 0.00000 0.00020 0.00020 1.84645 A11 1.87290 -0.00099 0.00000 -0.00114 -0.00114 1.87176 A12 1.90934 0.00028 0.00000 0.00079 0.00079 1.91013 A13 1.93185 0.00005 0.00000 0.00012 0.00012 1.93197 A14 1.95319 -0.00010 0.00000 -0.00025 -0.00025 1.95294 A15 1.94486 -0.00001 0.00000 -0.00002 -0.00002 1.94484 A16 1.87897 0.00003 0.00000 0.00008 0.00008 1.87905 A17 1.86983 -0.00001 0.00000 -0.00002 -0.00002 1.86981 A18 1.88163 0.00004 0.00000 0.00011 0.00011 1.88174 A19 1.90857 0.00024 0.00000 0.00062 0.00062 1.90919 A20 1.98132 -0.00014 0.00000 -0.00036 -0.00036 1.98095 A21 1.87493 -0.00008 0.00000 -0.00021 -0.00021 1.87472 A22 1.90304 0.00011 0.00000 0.00030 0.00030 1.90334 A23 1.92532 -0.00002 0.00000 -0.00005 -0.00005 1.92526 A24 1.87014 -0.00012 0.00000 -0.00032 -0.00032 1.86982 A25 1.94359 -0.00006 0.00000 -0.00015 -0.00015 1.94344 A26 1.91760 0.00000 0.00000 0.00000 0.00000 1.91759 A27 1.96434 0.00002 0.00000 0.00004 0.00004 1.96438 A28 1.88238 0.00000 0.00000 0.00000 0.00000 1.88238 A29 1.87998 0.00000 0.00000 0.00000 0.00000 1.87997 A30 1.87268 0.00005 0.00000 0.00013 0.00013 1.87281 A31 1.90988 -0.00001 0.00000 -0.00003 -0.00003 1.90985 A32 1.96239 -0.00004 0.00000 -0.00010 -0.00010 1.96230 A33 1.95862 0.00002 0.00000 0.00005 0.00005 1.95867 A34 1.87475 0.00000 0.00000 -0.00001 -0.00001 1.87474 A35 1.87452 0.00002 0.00000 0.00006 0.00006 1.87457 A36 1.87976 0.00001 0.00000 0.00003 0.00003 1.87979 A37 2.10096 0.00000 0.00000 0.00000 0.00000 2.10096 A38 2.13653 0.00001 0.00000 0.00002 0.00002 2.13655 A39 2.04522 0.00000 0.00000 0.00000 0.00000 2.04522 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A42 2.06826 0.00000 0.00000 -0.00001 -0.00001 2.06825 A43 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A44 2.09369 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08714 0.00000 0.00000 -0.00001 -0.00001 2.08713 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09833 0.00000 0.00000 0.00001 0.00001 2.09834 A49 2.09519 0.00000 0.00000 -0.00001 -0.00001 2.09519 A50 2.09555 0.00000 0.00000 0.00001 0.00001 2.09555 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A52 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A53 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A54 2.07091 0.00000 0.00000 0.00000 0.00000 2.07090 A55 1.94521 -0.00018 0.00000 -0.00047 -0.00047 1.94474 A56 1.94469 -0.00013 0.00000 -0.00033 -0.00033 1.94436 A57 1.94537 0.00016 0.00000 0.00042 0.00042 1.94579 A58 1.85799 0.00012 0.00000 0.00031 0.00031 1.85831 A59 1.88419 0.00002 0.00000 0.00005 0.00005 1.88424 A60 1.88257 0.00001 0.00000 0.00002 0.00002 1.88260 D1 3.12394 -0.00040 0.00000 0.00011 0.00011 3.12405 D2 -0.03069 0.00043 0.00000 -0.00004 -0.00004 -0.03073 D3 0.02066 -0.00045 0.00000 -0.00003 -0.00003 0.02063 D4 -3.13397 0.00037 0.00000 -0.00018 -0.00018 -3.13415 D5 2.16829 -0.00006 0.00000 -0.00016 -0.00016 2.16813 D6 -2.04218 -0.00011 0.00000 -0.00029 -0.00029 -2.04247 D7 0.06185 -0.00008 0.00000 -0.00020 -0.00020 0.06165 D8 -1.01009 -0.00003 0.00000 -0.00009 -0.00009 -1.01017 D9 1.06263 -0.00008 0.00000 -0.00022 -0.00022 1.06242 D10 -3.11653 -0.00005 0.00000 -0.00013 -0.00013 -3.11665 D11 -1.39626 0.00172 0.00000 0.00000 0.00000 -1.39626 D12 2.88582 0.00076 0.00000 -0.00035 -0.00035 2.88547 D13 0.71444 0.00037 0.00000 -0.00136 -0.00136 0.71308 D14 1.75811 0.00092 0.00000 0.00017 0.00017 1.75827 D15 -0.24300 -0.00004 0.00000 -0.00018 -0.00018 -0.24318 D16 -2.41438 -0.00044 0.00000 -0.00119 -0.00119 -2.41557 D17 0.97359 0.00015 0.00000 -0.00007 -0.00007 0.97352 D18 3.06953 0.00016 0.00000 -0.00005 -0.00005 3.06948 D19 -1.10530 0.00014 0.00000 -0.00011 -0.00011 -1.10541 D20 -1.05504 -0.00042 0.00000 -0.00042 -0.00042 -1.05547 D21 1.04090 -0.00041 0.00000 -0.00041 -0.00041 1.04049 D22 -3.13394 -0.00044 0.00000 -0.00046 -0.00046 -3.13440 D23 -3.06735 0.00024 0.00000 0.00041 0.00041 -3.06694 D24 -0.97141 0.00025 0.00000 0.00043 0.00043 -0.97098 D25 1.13694 0.00022 0.00000 0.00038 0.00038 1.13731 D26 1.04494 0.00040 0.00000 0.00047 0.00047 1.04541 D27 -1.08433 0.00017 0.00000 -0.00012 -0.00012 -1.08446 D28 3.13458 0.00046 0.00000 0.00063 0.00063 3.13521 D29 -3.11898 -0.00037 0.00000 -0.00016 -0.00016 -3.11915 D30 1.03493 -0.00060 0.00000 -0.00075 -0.00075 1.03418 D31 -1.02935 -0.00031 0.00000 0.00000 0.00000 -1.02935 D32 -1.12380 0.00004 0.00000 -0.00013 -0.00013 -1.12393 D33 3.03011 -0.00019 0.00000 -0.00072 -0.00072 3.02939 D34 0.96583 0.00010 0.00000 0.00003 0.00003 0.96586 D35 -3.05204 -0.00011 0.00000 -0.00027 -0.00027 -3.05231 D36 -0.96759 -0.00015 0.00000 -0.00038 -0.00038 -0.96797 D37 1.11801 -0.00007 0.00000 -0.00019 -0.00019 1.11782 D38 -0.87638 -0.00005 0.00000 -0.00012 -0.00012 -0.87650 D39 1.20807 -0.00009 0.00000 -0.00022 -0.00022 1.20784 D40 -2.98952 -0.00001 0.00000 -0.00003 -0.00003 -2.98955 D41 1.17280 -0.00014 0.00000 -0.00036 -0.00036 1.17244 D42 -3.02593 -0.00018 0.00000 -0.00047 -0.00047 -3.02640 D43 -0.94033 -0.00011 0.00000 -0.00027 -0.00027 -0.94061 D44 -2.93931 0.00026 0.00000 0.00068 0.00068 -2.93863 D45 -0.85757 0.00023 0.00000 0.00059 0.00059 -0.85699 D46 1.26482 0.00023 0.00000 0.00060 0.00060 1.26542 D47 1.21152 -0.00003 0.00000 -0.00008 -0.00008 1.21144 D48 -2.98992 -0.00007 0.00000 -0.00018 -0.00018 -2.99010 D49 -0.86753 -0.00006 0.00000 -0.00017 -0.00017 -0.86770 D50 -0.87227 0.00000 0.00000 0.00000 0.00000 -0.87228 D51 1.20947 -0.00004 0.00000 -0.00010 -0.00010 1.20937 D52 -2.95133 -0.00003 0.00000 -0.00009 -0.00009 -2.95141 D53 1.25517 -0.00006 0.00000 -0.00016 -0.00016 1.25501 D54 -1.85226 -0.00044 0.00000 -0.00115 -0.00115 -1.85341 D55 -2.94909 0.00017 0.00000 0.00044 0.00044 -2.94866 D56 0.22666 -0.00021 0.00000 -0.00056 -0.00056 0.22610 D57 -0.87968 0.00022 0.00000 0.00058 0.00058 -0.87910 D58 2.29608 -0.00016 0.00000 -0.00042 -0.00042 2.29566 D59 -3.10856 -0.00033 0.00000 -0.00086 -0.00086 -3.10942 D60 0.03136 -0.00019 0.00000 -0.00050 -0.00050 0.03086 D61 0.00061 0.00003 0.00000 0.00009 0.00009 0.00069 D62 3.14053 0.00017 0.00000 0.00044 0.00044 3.14098 D63 3.10969 0.00034 0.00000 0.00088 0.00088 3.11057 D64 -0.03584 0.00028 0.00000 0.00074 0.00074 -0.03510 D65 0.00123 -0.00003 0.00000 -0.00008 -0.00008 0.00115 D66 3.13889 -0.00009 0.00000 -0.00023 -0.00023 3.13866 D67 0.00049 -0.00006 0.00000 -0.00015 -0.00015 0.00034 D68 -3.13965 -0.00002 0.00000 -0.00004 -0.00004 -3.13969 D69 -3.13946 -0.00019 0.00000 -0.00050 -0.00050 -3.13996 D70 0.00359 -0.00015 0.00000 -0.00039 -0.00039 0.00320 D71 -0.00340 0.00008 0.00000 0.00021 0.00021 -0.00319 D72 3.14101 0.00004 0.00000 0.00010 0.00010 3.14111 D73 3.13673 0.00004 0.00000 0.00010 0.00010 3.13683 D74 -0.00204 0.00000 0.00000 -0.00001 -0.00001 -0.00205 D75 0.00520 -0.00008 0.00000 -0.00020 -0.00020 0.00500 D76 -3.13655 -0.00004 0.00000 -0.00010 -0.00010 -3.13665 D77 -3.13921 -0.00004 0.00000 -0.00009 -0.00009 -3.13930 D78 0.00222 0.00000 0.00000 0.00001 0.00001 0.00224 D79 -0.00417 0.00006 0.00000 0.00015 0.00015 -0.00402 D80 3.14132 0.00011 0.00000 0.00029 0.00029 -3.14158 D81 3.13759 0.00002 0.00000 0.00004 0.00004 3.13763 D82 -0.00011 0.00007 0.00000 0.00018 0.00018 0.00007 Item Value Threshold Converged? Maximum Force 0.019246 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.031695 0.001800 NO RMS Displacement 0.008426 0.001200 NO Predicted change in Energy=-2.618914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330953 0.684570 0.313255 2 6 0 0.446039 -0.176908 0.960713 3 6 0 1.524914 0.098680 1.993775 4 1 0 2.440679 0.408328 1.462622 5 6 0 1.883727 -1.223663 2.717295 6 1 0 2.183519 -1.992917 1.993556 7 1 0 2.709772 -1.091664 3.422838 8 1 0 1.026400 -1.620996 3.274754 9 14 0 1.135114 1.458860 3.300214 10 6 0 -0.409492 0.967075 4.277689 11 1 0 -0.713555 1.761147 4.969638 12 1 0 -1.242806 0.783467 3.589894 13 1 0 -0.262705 0.052525 4.863413 14 6 0 0.868488 3.180021 2.544652 15 1 0 0.859243 3.931578 3.343371 16 1 0 1.664206 3.456715 1.842911 17 1 0 -0.085649 3.255552 2.012786 18 6 0 2.635189 1.582164 4.456793 19 6 0 3.839374 2.155103 4.002954 20 6 0 4.969729 2.224842 4.818079 21 6 0 4.924168 1.718677 6.118705 22 6 0 3.743074 1.148820 6.595100 23 6 0 2.617100 1.081397 5.771200 24 1 0 1.708398 0.632585 6.165646 25 1 0 3.697478 0.756440 7.608147 26 1 0 5.802838 1.770745 6.756659 27 1 0 5.884735 2.674637 4.440252 28 1 0 3.901981 2.555711 2.992416 29 6 0 -1.358554 0.295167 -0.712123 30 1 0 -2.354078 0.677479 -0.447901 31 1 0 -1.116999 0.711431 -1.700194 32 1 0 -1.430892 -0.793262 -0.814491 33 1 0 -0.219844 1.753472 0.487721 34 1 0 0.293235 -1.237150 0.739073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571313 1.518926 0.000000 4 H 3.013187 2.138458 1.103010 0.000000 5 C 3.784913 2.499645 1.549458 2.132557 0.000000 6 H 4.039172 2.717258 2.192839 2.472651 1.097920 7 H 4.697927 3.467467 2.205228 2.482909 1.094333 8 H 3.991054 2.788726 2.201524 3.066295 1.097106 9 Si 3.416255 2.936635 1.925828 2.486938 2.845372 10 C 3.975262 3.611504 3.116456 4.044784 3.534546 11 H 4.794507 4.601325 4.078026 4.906982 4.552802 12 H 3.402590 3.269115 3.267537 4.270138 3.816438 13 H 4.594353 3.973164 3.381203 4.358929 3.292666 14 C 3.555990 3.735813 3.198284 3.365242 4.522494 15 H 4.597959 4.767332 4.117722 4.295514 5.293207 16 H 3.742365 3.932610 3.364306 3.168626 4.766411 17 H 3.091687 3.629233 3.544025 3.845997 4.943495 18 C 5.174222 4.484338 3.082190 3.221923 3.385737 19 C 5.759165 5.119398 3.690855 3.385390 4.110175 20 C 7.124823 6.411822 4.935992 4.577654 5.082214 21 C 7.898665 7.088848 5.585192 5.437264 5.428741 22 C 7.501653 6.661405 5.214904 5.346672 4.911540 23 C 6.215919 5.425646 4.053091 4.364401 3.895828 24 H 6.197752 5.416656 4.209896 4.764972 3.920142 25 H 8.333599 7.458645 6.055894 6.282373 5.579510 26 H 8.962177 8.129062 6.616759 6.417720 6.375137 27 H 7.721868 7.058181 5.623953 5.085662 5.845801 28 H 5.347598 4.851656 3.561564 3.014453 4.293333 29 C 1.502997 2.505552 3.959151 4.379097 4.957836 30 H 2.161584 3.248819 4.619888 5.168388 5.620658 31 H 2.161612 3.211333 4.582638 4.769942 5.680066 32 H 2.160015 2.655958 4.173573 4.649530 4.862660 33 H 1.088731 2.096065 2.837378 3.136594 4.273095 34 H 2.064930 1.093886 2.208110 2.800471 2.538348 6 7 8 9 10 6 H 0.000000 7 H 1.769760 0.000000 8 H 1.765990 1.770837 0.000000 9 Si 3.836832 2.999959 3.081879 0.000000 10 C 4.550003 3.833926 3.125024 1.892912 0.000000 11 H 5.598491 4.717021 4.164007 2.509169 1.096265 12 H 4.690022 4.378001 3.321151 2.488890 1.095986 13 H 4.289980 3.495719 2.643161 2.524930 1.095911 14 C 5.365846 4.733796 4.858780 1.898515 3.087681 15 H 6.218951 5.353852 5.555513 2.488433 3.357218 16 H 5.476392 4.927182 5.314142 2.528852 4.052983 17 H 5.718035 5.357323 5.158482 2.525041 3.236014 18 C 4.364946 2.867748 3.774341 1.898184 3.111349 19 C 4.897511 3.486263 4.764664 2.879518 4.420379 20 C 5.790544 4.248919 5.720330 4.194630 5.550678 21 C 6.189018 4.479873 5.868055 4.729517 5.692291 22 C 5.785926 4.018797 5.106554 4.213533 4.758911 23 C 4.889786 3.200873 4.008179 2.905948 3.376967 24 H 4.952307 3.390985 3.728405 3.036789 2.856873 25 H 6.432315 4.680584 5.618288 5.061363 5.291836 26 H 7.067657 5.373528 6.814832 5.816523 6.736782 27 H 6.439828 5.029964 6.588951 5.033558 6.523764 28 H 4.963956 3.861343 5.078736 2.992219 4.771215 29 C 5.010220 5.964267 5.025423 4.865327 5.123515 30 H 5.803578 6.614761 5.528904 5.180095 5.118250 31 H 5.643643 6.643853 5.897837 5.534865 6.025031 32 H 4.731625 5.932041 4.842041 5.346704 5.483826 33 H 4.698843 5.029151 4.550572 3.135733 3.875338 34 H 2.391251 3.614334 2.667311 3.812699 4.227794 11 12 13 14 15 11 H 0.000000 12 H 1.771908 0.000000 13 H 1.770293 1.765425 0.000000 14 C 3.224379 3.360590 4.054316 0.000000 15 H 3.135157 3.793414 4.314667 1.096756 0.000000 16 H 4.278448 4.318440 4.942158 1.096434 1.767721 17 H 3.372015 3.152378 4.291481 1.094972 1.766434 18 C 3.392510 4.053180 3.301957 3.054613 3.148561 19 C 4.671064 5.280205 4.689166 3.464573 3.531585 20 C 5.704183 6.494736 5.665632 4.785501 4.688689 21 C 5.753788 6.730607 5.590659 5.599814 5.396575 22 C 4.783160 5.832988 4.499652 5.366112 5.160811 23 C 3.492538 4.443617 3.189974 4.227585 4.136175 24 H 2.927446 3.920059 2.432597 4.506270 4.423760 25 H 5.237211 6.368162 4.869508 6.286168 6.027055 26 H 6.756990 7.787440 6.582361 6.638891 6.384267 27 H 6.682226 7.423037 6.696683 5.386228 5.295150 28 H 5.083691 5.474181 5.206840 3.129271 3.357742 29 C 5.903179 4.331188 5.687387 4.887605 5.881253 30 H 5.763278 4.189266 5.742340 5.059943 5.940399 31 H 6.763972 5.292074 6.651685 5.296679 6.301779 32 H 6.363625 4.681887 5.858210 5.688407 6.697511 33 H 4.509034 3.407468 4.694863 2.729556 3.750108 34 H 5.282148 3.817001 4.356893 4.806499 5.815366 16 17 18 19 20 16 H 0.000000 17 H 1.769552 0.000000 18 C 3.359929 4.021984 0.000000 19 C 3.330366 4.536250 1.408649 0.000000 20 C 4.614717 5.872724 2.448192 1.395347 0.000000 21 C 5.650711 6.657238 2.831963 2.417363 1.396390 22 C 5.677268 6.332065 2.446948 2.782283 2.412532 23 C 4.688453 5.114438 1.406684 2.402809 2.784021 24 H 5.163690 5.229226 2.163520 3.396521 3.871369 25 H 6.683085 7.201783 3.426560 3.869600 3.399898 26 H 6.641964 7.706054 3.919050 3.403793 2.158325 27 H 5.017040 6.471131 3.428312 2.155144 1.087338 28 H 2.672229 4.165411 2.167247 1.088850 2.140702 29 C 5.065635 4.220106 6.657630 7.260150 8.622874 30 H 5.396163 4.224596 7.054592 7.768677 9.152215 31 H 5.274967 4.617624 7.262615 7.692576 9.045803 32 H 5.890987 5.118210 7.068388 7.725047 9.044488 33 H 2.878753 2.144779 4.892248 5.384740 6.775387 34 H 5.013021 4.685112 5.220605 5.893675 7.105862 21 22 23 24 25 21 C 0.000000 22 C 1.395232 0.000000 23 C 2.418563 1.396845 0.000000 24 H 3.394551 2.142624 1.087547 0.000000 25 H 2.156179 1.087338 2.155734 2.460201 0.000000 26 H 1.087087 2.157665 3.405181 4.290588 2.487245 27 H 2.157256 3.399736 3.871341 4.958705 4.301062 28 H 3.393991 3.870908 3.397964 4.310407 4.958242 29 C 9.389312 8.952701 7.645748 7.538153 9.746955 30 H 9.857853 9.327449 7.972013 7.761748 10.076085 31 H 9.932040 9.624112 8.360748 8.358260 10.479810 32 H 9.734775 9.243574 7.954365 7.785275 9.982114 33 H 7.626929 7.305505 6.034492 6.100273 8.187793 34 H 7.689141 7.203284 6.008187 5.911539 7.921329 26 27 28 29 30 26 H 0.000000 27 H 2.487865 0.000000 28 H 4.289400 2.457984 0.000000 29 C 10.452061 9.201852 6.819597 0.000000 30 H 10.937833 9.785741 7.382535 1.098656 0.000000 31 H 10.978372 9.517538 7.114219 1.099049 1.760613 32 H 10.780691 9.651790 7.358512 1.095623 1.774751 33 H 8.693249 7.330548 4.889430 2.205207 2.566730 34 H 8.695660 7.763097 5.699684 2.679995 3.476058 31 32 33 34 31 H 0.000000 32 H 1.774007 0.000000 33 H 2.584126 3.106163 0.000000 34 H 3.425748 2.362883 3.044708 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2614735 0.3037607 0.2991984 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8869505913 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001011 -0.000638 -0.000670 Rot= 1.000000 0.000071 0.000010 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937066093 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004440177 0.006773428 -0.006496653 2 6 0.003531851 -0.006206020 0.007317520 3 6 0.001641146 -0.003607055 -0.000478751 4 1 -0.000652480 0.002479665 0.000318358 5 6 0.000316049 0.000177980 0.000111678 6 1 -0.000038641 -0.000003317 0.000001698 7 1 0.000006844 -0.000028276 0.000020389 8 1 -0.000009722 0.000002915 0.000017061 9 14 -0.000522946 0.000339230 -0.000048380 10 6 0.000058062 -0.000085928 0.000019569 11 1 0.000086716 -0.000052260 0.000095672 12 1 -0.000096455 0.000218100 0.000038072 13 1 -0.000018570 -0.000049241 -0.000083789 14 6 0.000196460 0.000043600 0.000008762 15 1 0.000119636 0.000019979 -0.000009442 16 1 -0.000024155 -0.000045686 -0.000037231 17 1 -0.000029031 0.000084770 0.000065555 18 6 0.000522274 -0.001091339 -0.000519942 19 6 -0.000018427 0.000027418 0.000022014 20 6 -0.000027699 0.000026821 0.000022491 21 6 -0.000102165 0.000259731 0.000094377 22 6 -0.000000011 0.000002265 -0.000011255 23 6 -0.000155764 0.000484561 0.000168593 24 1 0.000004298 -0.000019096 -0.000005058 25 1 0.000017090 -0.000060397 -0.000021249 26 1 -0.000013452 0.000030908 0.000014019 27 1 0.000030861 -0.000097927 -0.000033580 28 1 -0.000045825 0.000144360 0.000060247 29 6 -0.000501758 0.000327608 -0.000402806 30 1 -0.000032908 -0.000080238 -0.000029990 31 1 -0.000095210 0.000043312 0.000012805 32 1 0.000078551 0.000005717 -0.000021433 33 1 -0.000230136 0.000343531 -0.000219914 34 1 0.000445691 -0.000409120 0.000010594 ------------------------------------------------------------------- Cartesian Forces: Max 0.007317520 RMS 0.001530548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011339299 RMS 0.000893583 Search for a local minimum. Step number 27 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00873358 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01134 0.00000 0.05000 0.05000 2.56061 R2 2.84025 0.00060 0.00000 0.00266 0.00266 2.84292 R3 2.05740 0.00028 0.00000 0.00122 0.00122 2.05862 R4 2.87035 0.00063 0.00000 0.00276 0.00276 2.87312 R5 2.06714 0.00033 0.00000 0.00147 0.00147 2.06862 R6 2.08439 0.00000 0.00000 0.00000 0.00000 2.08439 R7 2.92805 0.00001 0.00000 0.00005 0.00005 2.92810 R8 3.63929 0.00002 0.00000 0.00008 0.00008 3.63937 R9 2.07477 -0.00001 0.00000 -0.00005 -0.00005 2.07472 R10 2.06799 0.00002 0.00000 0.00007 0.00007 2.06806 R11 2.07323 0.00002 0.00000 0.00008 0.00008 2.07331 R12 3.57709 0.00000 0.00000 0.00001 0.00001 3.57709 R13 3.58767 0.00005 0.00000 0.00021 0.00021 3.58788 R14 3.58705 0.00002 0.00000 0.00009 0.00009 3.58714 R15 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07117 R17 2.07097 -0.00001 0.00000 -0.00003 -0.00003 2.07094 R18 2.07257 0.00000 0.00000 0.00002 0.00002 2.07259 R19 2.07196 0.00000 0.00000 -0.00001 -0.00001 2.07195 R20 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 R21 2.66196 -0.00002 0.00000 -0.00008 -0.00008 2.66188 R22 2.65825 -0.00002 0.00000 -0.00008 -0.00008 2.65817 R23 2.63682 -0.00002 0.00000 -0.00007 -0.00007 2.63676 R24 2.05763 0.00000 0.00000 -0.00001 -0.00001 2.05761 R25 2.63880 -0.00002 0.00000 -0.00007 -0.00007 2.63872 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63661 -0.00002 0.00000 -0.00009 -0.00009 2.63652 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 -0.00002 0.00000 -0.00007 -0.00007 2.63958 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 R32 2.07616 0.00000 0.00000 -0.00002 -0.00002 2.07614 R33 2.07690 -0.00002 0.00000 -0.00008 -0.00008 2.07682 R34 2.07043 -0.00001 0.00000 -0.00003 -0.00003 2.07040 A1 2.17042 0.00048 0.00000 0.00212 0.00212 2.17254 A2 2.09306 0.00015 0.00000 0.00066 0.00066 2.09372 A3 2.01913 -0.00063 0.00000 -0.00277 -0.00277 2.01636 A4 2.25133 0.00030 0.00000 0.00130 0.00130 2.25263 A5 2.03538 0.00030 0.00000 0.00129 0.00129 2.03667 A6 1.99641 -0.00059 0.00000 -0.00259 -0.00259 1.99382 A7 1.88928 -0.00001 0.00000 -0.00012 -0.00012 1.88917 A8 1.90416 0.00036 0.00000 0.00065 0.00065 1.90481 A9 2.03282 0.00000 0.00000 0.00080 0.00080 2.03362 A10 1.84645 0.00068 0.00000 0.00037 0.00037 1.84682 A11 1.87176 -0.00092 0.00000 -0.00164 -0.00164 1.87013 A12 1.91013 -0.00006 0.00000 -0.00013 -0.00013 1.91000 A13 1.93197 0.00000 0.00000 -0.00002 -0.00002 1.93195 A14 1.95294 0.00005 0.00000 0.00023 0.00023 1.95318 A15 1.94484 -0.00002 0.00000 -0.00009 -0.00009 1.94475 A16 1.87905 -0.00001 0.00000 -0.00003 -0.00003 1.87903 A17 1.86981 0.00000 0.00000 -0.00002 -0.00002 1.86979 A18 1.88174 -0.00002 0.00000 -0.00010 -0.00010 1.88164 A19 1.90919 0.00020 0.00000 0.00090 0.00090 1.91009 A20 1.98095 -0.00004 0.00000 -0.00017 -0.00017 1.98078 A21 1.87472 -0.00009 0.00000 -0.00041 -0.00041 1.87431 A22 1.90334 0.00007 0.00000 0.00032 0.00032 1.90365 A23 1.92526 0.00000 0.00000 0.00001 0.00001 1.92528 A24 1.86982 -0.00016 0.00000 -0.00069 -0.00069 1.86913 A25 1.94344 -0.00004 0.00000 -0.00019 -0.00019 1.94325 A26 1.91759 0.00007 0.00000 0.00032 0.00032 1.91792 A27 1.96438 -0.00001 0.00000 -0.00006 -0.00006 1.96432 A28 1.88238 -0.00004 0.00000 -0.00020 -0.00020 1.88218 A29 1.87997 0.00000 0.00000 0.00001 0.00001 1.87999 A30 1.87281 0.00002 0.00000 0.00011 0.00011 1.87292 A31 1.90985 0.00000 0.00000 -0.00002 -0.00002 1.90983 A32 1.96230 -0.00006 0.00000 -0.00026 -0.00026 1.96203 A33 1.95867 0.00010 0.00000 0.00046 0.00046 1.95913 A34 1.87474 -0.00001 0.00000 -0.00002 -0.00002 1.87472 A35 1.87457 -0.00003 0.00000 -0.00011 -0.00011 1.87446 A36 1.87979 -0.00001 0.00000 -0.00005 -0.00005 1.87974 A37 2.10096 0.00001 0.00000 0.00005 0.00005 2.10101 A38 2.13655 0.00000 0.00000 0.00002 0.00002 2.13657 A39 2.04522 0.00000 0.00000 -0.00002 -0.00002 2.04520 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09186 0.00000 0.00000 0.00001 0.00001 2.09187 A42 2.06825 0.00000 0.00000 -0.00001 -0.00001 2.06824 A43 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A44 2.09368 0.00000 0.00000 -0.00001 -0.00001 2.09368 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A46 2.08713 0.00000 0.00000 -0.00001 -0.00001 2.08712 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09834 0.00000 0.00000 0.00001 0.00001 2.09835 A49 2.09519 0.00000 0.00000 -0.00001 -0.00001 2.09518 A50 2.09555 0.00000 0.00000 0.00000 0.00000 2.09556 A51 2.09244 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12185 0.00001 0.00000 0.00002 0.00002 2.12188 A53 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09042 A54 2.07090 0.00000 0.00000 -0.00002 -0.00002 2.07088 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94519 A56 1.94436 0.00008 0.00000 0.00035 0.00035 1.94472 A57 1.94579 -0.00009 0.00000 -0.00042 -0.00041 1.94538 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88424 -0.00001 0.00000 -0.00006 -0.00006 1.88418 A60 1.88260 0.00000 0.00000 -0.00001 -0.00001 1.88259 D1 3.12405 -0.00043 0.00000 0.00003 0.00003 3.12408 D2 -0.03073 0.00044 0.00000 0.00002 0.00002 -0.03071 D3 0.02063 -0.00048 0.00000 -0.00018 -0.00018 0.02045 D4 -3.13415 0.00039 0.00000 -0.00020 -0.00020 -3.13435 D5 2.16813 -0.00011 0.00000 -0.00050 -0.00050 2.16763 D6 -2.04247 -0.00009 0.00000 -0.00038 -0.00038 -2.04285 D7 0.06165 -0.00010 0.00000 -0.00044 -0.00044 0.06121 D8 -1.01017 -0.00005 0.00000 -0.00023 -0.00023 -1.01040 D9 1.06242 -0.00003 0.00000 -0.00011 -0.00011 1.06230 D10 -3.11665 -0.00004 0.00000 -0.00017 -0.00017 -3.11682 D11 -1.39626 0.00171 0.00000 0.00000 0.00000 -1.39626 D12 2.88547 0.00073 0.00000 -0.00071 -0.00071 2.88476 D13 0.71308 0.00050 0.00000 -0.00168 -0.00168 0.71140 D14 1.75827 0.00085 0.00000 -0.00001 -0.00001 1.75826 D15 -0.24318 -0.00014 0.00000 -0.00072 -0.00072 -0.24390 D16 -2.41557 -0.00036 0.00000 -0.00169 -0.00169 -2.41726 D17 0.97352 0.00007 0.00000 -0.00046 -0.00046 0.97307 D18 3.06948 0.00010 0.00000 -0.00034 -0.00034 3.06913 D19 -1.10541 0.00009 0.00000 -0.00037 -0.00037 -1.10578 D20 -1.05547 -0.00044 0.00000 -0.00083 -0.00083 -1.05630 D21 1.04049 -0.00042 0.00000 -0.00072 -0.00072 1.03977 D22 -3.13440 -0.00042 0.00000 -0.00074 -0.00074 -3.13514 D23 -3.06694 0.00029 0.00000 0.00094 0.00094 -3.06599 D24 -0.97098 0.00032 0.00000 0.00106 0.00106 -0.96992 D25 1.13731 0.00031 0.00000 0.00104 0.00104 1.13835 D26 1.04541 0.00039 0.00000 0.00076 0.00076 1.04617 D27 -1.08446 0.00018 0.00000 -0.00018 -0.00018 -1.08464 D28 3.13521 0.00045 0.00000 0.00104 0.00104 3.13625 D29 -3.11915 -0.00034 0.00000 -0.00012 -0.00012 -3.11926 D30 1.03418 -0.00055 0.00000 -0.00106 -0.00106 1.03312 D31 -1.02935 -0.00027 0.00000 0.00016 0.00016 -1.02919 D32 -1.12393 -0.00005 0.00000 -0.00061 -0.00061 -1.12455 D33 3.02939 -0.00026 0.00000 -0.00156 -0.00156 3.02783 D34 0.96586 0.00001 0.00000 -0.00033 -0.00033 0.96553 D35 -3.05231 -0.00014 0.00000 -0.00063 -0.00063 -3.05294 D36 -0.96797 -0.00018 0.00000 -0.00078 -0.00078 -0.96875 D37 1.11782 -0.00011 0.00000 -0.00047 -0.00047 1.11735 D38 -0.87650 -0.00001 0.00000 -0.00004 -0.00004 -0.87654 D39 1.20784 -0.00004 0.00000 -0.00020 -0.00020 1.20764 D40 -2.98955 0.00003 0.00000 0.00012 0.00012 -2.98944 D41 1.17244 -0.00015 0.00000 -0.00068 -0.00068 1.17177 D42 -3.02640 -0.00019 0.00000 -0.00083 -0.00083 -3.02723 D43 -0.94061 -0.00012 0.00000 -0.00052 -0.00052 -0.94113 D44 -2.93863 0.00026 0.00000 0.00115 0.00115 -2.93748 D45 -0.85699 0.00021 0.00000 0.00094 0.00094 -0.85604 D46 1.26542 0.00023 0.00000 0.00102 0.00102 1.26643 D47 1.21144 -0.00003 0.00000 -0.00011 -0.00011 1.21133 D48 -2.99010 -0.00007 0.00000 -0.00032 -0.00032 -2.99042 D49 -0.86770 -0.00006 0.00000 -0.00025 -0.00025 -0.86795 D50 -0.87228 0.00002 0.00000 0.00009 0.00009 -0.87219 D51 1.20937 -0.00003 0.00000 -0.00012 -0.00012 1.20925 D52 -2.95141 -0.00001 0.00000 -0.00005 -0.00005 -2.95146 D53 1.25501 -0.00002 0.00000 -0.00009 -0.00009 1.25492 D54 -1.85341 -0.00039 0.00000 -0.00173 -0.00173 -1.85514 D55 -2.94866 0.00017 0.00000 0.00075 0.00075 -2.94791 D56 0.22610 -0.00020 0.00000 -0.00088 -0.00088 0.22522 D57 -0.87910 0.00017 0.00000 0.00073 0.00073 -0.87837 D58 2.29566 -0.00020 0.00000 -0.00090 -0.00090 2.29476 D59 -3.10942 -0.00032 0.00000 -0.00140 -0.00140 -3.11082 D60 0.03086 -0.00019 0.00000 -0.00084 -0.00084 0.03002 D61 0.00069 0.00003 0.00000 0.00015 0.00015 0.00084 D62 3.14098 0.00016 0.00000 0.00070 0.00070 -3.14151 D63 3.11057 0.00033 0.00000 0.00144 0.00144 3.11201 D64 -0.03510 0.00028 0.00000 0.00122 0.00122 -0.03388 D65 0.00115 -0.00003 0.00000 -0.00014 -0.00014 0.00100 D66 3.13866 -0.00008 0.00000 -0.00036 -0.00036 3.13830 D67 0.00034 -0.00006 0.00000 -0.00024 -0.00024 0.00009 D68 -3.13969 -0.00002 0.00000 -0.00008 -0.00008 -3.13977 D69 -3.13996 -0.00018 0.00000 -0.00079 -0.00079 -3.14075 D70 0.00320 -0.00014 0.00000 -0.00063 -0.00063 0.00257 D71 -0.00319 0.00007 0.00000 0.00033 0.00033 -0.00287 D72 3.14111 0.00004 0.00000 0.00016 0.00016 3.14126 D73 3.13683 0.00004 0.00000 0.00016 0.00016 3.13699 D74 -0.00205 0.00000 0.00000 -0.00001 -0.00001 -0.00206 D75 0.00500 -0.00007 0.00000 -0.00032 -0.00032 0.00468 D76 -3.13665 -0.00004 0.00000 -0.00016 -0.00016 -3.13680 D77 -3.13930 -0.00003 0.00000 -0.00015 -0.00015 -3.13946 D78 0.00224 0.00000 0.00000 0.00001 0.00001 0.00225 D79 -0.00402 0.00005 0.00000 0.00023 0.00023 -0.00379 D80 -3.14158 0.00010 0.00000 0.00045 0.00045 -3.14113 D81 3.13763 0.00002 0.00000 0.00007 0.00007 3.13770 D82 0.00007 0.00006 0.00000 0.00028 0.00028 0.00035 Item Value Threshold Converged? Maximum Force 0.011339 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.031736 0.001800 NO RMS Displacement 0.008739 0.001200 NO Predicted change in Energy=-4.655839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344094 0.692413 0.300529 2 6 0 0.449941 -0.183563 0.962525 3 6 0 1.528237 0.094082 1.997788 4 1 0 2.443985 0.405351 1.467554 5 6 0 1.888499 -1.227039 2.722879 6 1 0 2.189943 -1.996530 2.000115 7 1 0 2.713779 -1.093337 3.429052 8 1 0 1.031251 -1.625087 3.280030 9 14 0 1.137169 1.455289 3.302843 10 6 0 -0.407312 0.964888 4.281216 11 1 0 -0.710791 1.759823 4.972431 12 1 0 -1.241144 0.780946 3.594095 13 1 0 -0.260522 0.050950 4.867862 14 6 0 0.871342 3.175855 2.545370 15 1 0 0.862495 3.928277 3.343291 16 1 0 1.667407 3.451228 1.843515 17 1 0 -0.082611 3.251707 2.013222 18 6 0 2.637407 1.580426 4.459092 19 6 0 3.841216 2.153543 4.004603 20 6 0 4.971110 2.226067 4.820064 21 6 0 4.925377 1.722869 6.121793 22 6 0 3.744685 1.152815 6.598810 23 6 0 2.619179 1.082589 5.774566 24 1 0 1.710632 0.634048 6.169677 25 1 0 3.698984 0.762591 7.612682 26 1 0 5.803670 1.777250 6.760069 27 1 0 5.885875 2.675873 4.441669 28 1 0 3.903751 2.552560 2.993440 29 6 0 -1.371194 0.302129 -0.727082 30 1 0 -2.367686 0.682503 -0.463752 31 1 0 -1.129665 0.719435 -1.714669 32 1 0 -1.441553 -0.786344 -0.830215 33 1 0 -0.236638 1.762503 0.474024 34 1 0 0.301151 -1.245479 0.742325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596982 1.520388 0.000000 4 H 3.036073 2.139646 1.103009 0.000000 5 C 3.812683 2.501427 1.549486 2.132862 0.000000 6 H 4.066983 2.718648 2.192833 2.473295 1.097894 7 H 4.725162 3.469353 2.205446 2.483209 1.094370 8 H 4.017438 2.790473 2.201518 3.066523 1.097148 9 Si 3.433659 2.938573 1.925873 2.485643 2.845301 10 C 3.990503 3.614905 3.117483 4.044709 3.536059 11 H 4.806298 4.604715 4.078780 4.906258 4.553915 12 H 3.414691 3.273409 3.269472 4.271231 3.819121 13 H 4.612916 3.976357 3.382136 4.359134 3.294313 14 C 3.561472 3.737468 3.198231 3.363121 4.522344 15 H 4.602725 4.769222 4.117601 4.293076 5.292909 16 H 3.746732 3.933202 3.363569 3.165721 4.765328 17 H 3.090579 3.631619 3.544808 3.844890 4.944498 18 C 5.193416 4.485828 3.081800 3.219862 3.384843 19 C 5.776841 5.120259 3.690333 3.383053 4.109046 20 C 7.143507 6.413104 4.935987 4.576100 5.081793 21 C 7.919362 7.090985 5.585779 5.436460 5.429292 22 C 7.523193 6.664004 5.215645 5.346055 4.912431 23 C 6.236851 5.428119 4.053560 4.363450 3.896289 24 H 6.218698 5.419618 4.210640 4.764459 3.921186 25 H 8.355775 7.461640 6.056903 6.282136 5.580919 26 H 8.983181 8.131343 6.617530 6.417189 6.375989 27 H 7.739229 7.059051 5.623807 5.084018 5.845167 28 H 5.362472 4.851782 3.560688 3.011603 4.291831 29 C 1.504406 2.531244 3.984332 4.402575 4.986600 30 H 2.163133 3.274653 4.645819 5.192199 5.649431 31 H 2.163071 3.236963 4.608454 4.795432 5.708757 32 H 2.160953 2.674885 4.194330 4.668756 4.889574 33 H 1.089376 2.120660 2.867101 3.164601 4.302432 34 H 2.089725 1.094665 2.208246 2.800524 2.538228 6 7 8 9 10 6 H 0.000000 7 H 1.769752 0.000000 8 H 1.765990 1.770838 0.000000 9 Si 3.836728 2.999521 3.082281 0.000000 10 C 4.551830 3.834539 3.127269 1.892916 0.000000 11 H 5.599921 4.717015 4.166119 2.509028 1.096266 12 H 4.693346 4.379680 3.324366 2.489164 1.096013 13 H 4.291961 3.496575 2.645560 2.524874 1.095894 14 C 5.365592 4.733019 4.859458 1.898625 3.088121 15 H 6.218486 5.352683 5.556287 2.488524 3.357646 16 H 5.475001 4.925637 5.313873 2.528748 4.053237 17 H 5.719149 5.357591 5.160292 2.525491 3.237093 18 C 4.363646 2.866326 3.774286 1.898232 3.111406 19 C 4.895690 3.484911 4.764341 2.879565 4.420340 20 C 5.789415 4.248400 5.720627 4.194659 5.550528 21 C 6.189084 4.480295 5.869297 4.729545 5.692086 22 C 5.786501 4.019370 5.108205 4.213553 4.758743 23 C 4.889959 3.200787 4.009455 2.905972 3.376922 24 H 4.953274 3.391341 3.730323 3.036780 2.856821 25 H 6.433573 4.681651 5.620469 5.061367 5.291621 26 H 7.068070 5.374326 6.816345 5.816555 6.736539 27 H 6.438358 5.029367 6.589008 5.033583 6.523605 28 H 4.961658 3.859839 5.078004 2.992275 4.771199 29 C 5.040151 5.992310 5.053993 4.884870 5.143089 30 H 5.832652 6.642952 5.558205 5.202734 5.141743 31 H 5.674142 6.672037 5.925653 5.554768 6.044227 32 H 4.760575 5.958388 4.869534 5.362545 5.501199 33 H 4.727322 5.058950 4.577879 3.159738 3.893588 34 H 2.390323 3.614197 2.667788 3.814358 4.232185 11 12 13 14 15 11 H 0.000000 12 H 1.771803 0.000000 13 H 1.770289 1.765502 0.000000 14 C 3.224735 3.361251 4.054641 0.000000 15 H 3.135526 3.793928 4.314991 1.096766 0.000000 16 H 4.278644 4.319097 4.942213 1.096426 1.767707 17 H 3.373018 3.153731 4.292490 1.094971 1.766368 18 C 3.392069 4.053461 3.302178 3.053967 3.147655 19 C 4.670383 5.280428 4.689388 3.463327 3.529843 20 C 5.703035 6.494881 5.665986 4.783767 4.686053 21 C 5.752286 6.730710 5.591172 5.597961 5.393599 22 C 4.781719 5.833103 4.500219 5.364621 5.158353 23 C 3.491528 4.443820 3.190465 4.226630 4.134607 24 H 2.926441 3.920227 2.433140 4.505639 4.422639 25 H 5.235600 6.368221 4.870128 6.284667 6.024527 26 H 6.755306 7.787517 6.582932 6.636840 6.380948 27 H 6.681082 7.423174 6.697018 5.384373 5.292381 28 H 5.083192 5.474426 5.206983 3.128061 3.356222 29 C 5.919920 4.349568 5.709648 4.898593 5.891201 30 H 5.784289 4.212470 5.767590 5.075719 5.955056 31 H 6.780500 5.310291 6.673230 5.309045 6.312553 32 H 6.378690 4.697986 5.879113 5.695882 6.704807 33 H 4.523328 3.421597 4.715484 2.741470 3.759171 34 H 5.286744 3.823305 4.360763 4.808771 5.817893 16 17 18 19 20 16 H 0.000000 17 H 1.769511 0.000000 18 C 3.358876 4.021687 0.000000 19 C 3.328624 4.535194 1.408609 0.000000 20 C 4.612518 5.871150 2.448126 1.395312 0.000000 21 C 5.648474 6.655648 2.831902 2.417308 1.396352 22 C 5.675440 6.330968 2.446897 2.782208 2.412452 23 C 4.687162 5.113947 1.406643 2.402724 2.783917 24 H 5.162756 5.229147 2.163479 3.396439 3.871266 25 H 6.681269 7.200702 3.426503 3.869523 3.399821 26 H 6.639532 7.704213 3.918987 3.403736 2.158290 27 H 5.014684 6.469294 3.428243 2.155107 1.087337 28 H 2.670424 4.164218 2.167212 1.088842 2.140656 29 C 5.075223 4.227260 6.678273 7.279134 8.642753 30 H 5.410295 4.237662 7.077543 7.789776 9.173833 31 H 5.286490 4.626651 7.283369 7.712094 9.065988 32 H 5.896734 5.122276 7.086345 7.741191 9.062147 33 H 2.890101 2.147227 4.916712 5.408031 6.798794 34 H 5.013814 4.689044 5.220937 5.893035 7.105498 21 22 23 24 25 21 C 0.000000 22 C 1.395185 0.000000 23 C 2.418486 1.396808 0.000000 24 H 3.394468 2.142579 1.087548 0.000000 25 H 2.156137 1.087336 2.155701 2.460148 0.000000 26 H 1.087084 2.157625 3.405107 4.290506 2.487205 27 H 2.157217 3.399655 3.871236 4.958600 4.300984 28 H 3.393921 3.870824 3.397882 4.310330 4.958156 29 C 9.411291 8.975777 7.668352 7.561290 9.770895 30 H 9.881322 9.352114 7.996593 7.787002 10.101468 31 H 9.953922 9.646815 8.382980 8.380781 10.503199 32 H 9.755223 9.265409 7.975311 7.807193 10.005339 33 H 7.651488 7.330461 6.059185 6.124192 8.212757 34 H 7.689814 7.204731 6.009709 5.914000 7.923345 26 27 28 29 30 26 H 0.000000 27 H 2.487822 0.000000 28 H 4.289324 2.457924 0.000000 29 C 10.474354 9.220396 6.836063 0.000000 30 H 10.961438 9.806015 7.401365 1.098646 0.000000 31 H 11.000514 9.536559 7.131754 1.099004 1.760357 32 H 10.801745 9.668035 7.371627 1.095609 1.774691 33 H 8.717793 7.352661 4.910648 2.205122 2.566551 34 H 8.696428 7.762170 5.698363 2.711270 3.506341 31 32 33 34 31 H 0.000000 32 H 1.773952 0.000000 33 H 2.583770 3.106361 0.000000 34 H 3.456146 2.391800 3.067435 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605574 0.3027742 0.2982388 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7805216610 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000473 -0.000237 0.000829 Rot= 1.000000 -0.000046 -0.000015 -0.000019 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936855427 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011415928 -0.011079512 0.006917553 2 6 -0.012360813 0.011735394 -0.006054320 3 6 0.000629360 -0.003049675 -0.001369178 4 1 -0.000634281 0.002461739 0.000264213 5 6 0.000063928 0.000050220 -0.000062289 6 1 -0.000017173 -0.000032747 -0.000007879 7 1 -0.000011827 0.000056273 -0.000046623 8 1 0.000016902 0.000027684 0.000001868 9 14 -0.000683707 0.000483660 -0.000111960 10 6 0.000037134 -0.000086141 -0.000004585 11 1 0.000108100 -0.000049709 0.000109728 12 1 -0.000031347 0.000205929 0.000011957 13 1 -0.000023986 -0.000062637 -0.000069414 14 6 0.000191631 -0.000002533 -0.000019399 15 1 0.000126121 0.000001513 -0.000006534 16 1 -0.000020790 -0.000037466 -0.000042117 17 1 -0.000035871 0.000014538 0.000048910 18 6 0.000469977 -0.001053522 -0.000503020 19 6 -0.000015799 0.000041465 -0.000007971 20 6 -0.000001524 0.000050816 0.000010425 21 6 -0.000057934 0.000230109 0.000099949 22 6 -0.000008465 -0.000000236 0.000027381 23 6 -0.000183315 0.000450585 0.000179227 24 1 0.000005452 -0.000030029 -0.000008562 25 1 0.000014725 -0.000055850 -0.000017240 26 1 -0.000010971 0.000029884 0.000014471 27 1 0.000030001 -0.000089902 -0.000031736 28 1 -0.000038775 0.000123669 0.000047351 29 6 0.000789250 -0.000566258 0.000758807 30 1 0.000022290 -0.000018943 0.000147037 31 1 0.000058638 0.000099944 0.000017548 32 1 0.000000377 0.000002621 -0.000101664 33 1 0.000442095 -0.000576649 0.000317999 34 1 -0.000285333 0.000725767 -0.000509933 ------------------------------------------------------------------- Cartesian Forces: Max 0.012360813 RMS 0.002528470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019251080 RMS 0.001480887 Search for a local minimum. Step number 28 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00842909 RMS(Int)= 0.00001062 Iteration 2 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01925 0.00000 -0.05000 -0.05000 2.51061 R2 2.84292 -0.00103 0.00000 -0.00267 -0.00267 2.84025 R3 2.05862 -0.00047 0.00000 -0.00123 -0.00123 2.05739 R4 2.87312 -0.00113 0.00000 -0.00294 -0.00294 2.87018 R5 2.06862 -0.00056 0.00000 -0.00146 -0.00146 2.06716 R6 2.08439 0.00004 0.00000 0.00010 0.00010 2.08449 R7 2.92810 -0.00012 0.00000 -0.00032 -0.00032 2.92778 R8 3.63937 -0.00005 0.00000 -0.00012 -0.00012 3.63925 R9 2.07472 0.00002 0.00000 0.00006 0.00006 2.07478 R10 2.06806 -0.00003 0.00000 -0.00008 -0.00008 2.06798 R11 2.07331 -0.00002 0.00000 -0.00005 -0.00005 2.07326 R12 3.57709 -0.00005 0.00000 -0.00014 -0.00014 3.57695 R13 3.58788 -0.00005 0.00000 -0.00013 -0.00013 3.58775 R14 3.58714 0.00003 0.00000 0.00007 0.00007 3.58721 R15 2.07164 0.00001 0.00000 0.00001 0.00001 2.07166 R16 2.07117 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07094 0.00001 0.00000 0.00003 0.00003 2.07097 R18 2.07259 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R19 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R20 2.06920 0.00001 0.00000 0.00002 0.00002 2.06922 R21 2.66188 0.00002 0.00000 0.00005 0.00005 2.66194 R22 2.65817 0.00002 0.00000 0.00006 0.00006 2.65823 R23 2.63676 0.00002 0.00000 0.00005 0.00005 2.63681 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63872 0.00002 0.00000 0.00006 0.00006 2.63878 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63652 0.00003 0.00000 0.00007 0.00007 2.63658 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63958 0.00002 0.00000 0.00006 0.00006 2.63964 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05517 0.00000 0.00000 0.00001 0.00001 2.05517 R32 2.07614 0.00001 0.00000 0.00003 0.00003 2.07617 R33 2.07682 0.00003 0.00000 0.00008 0.00008 2.07690 R34 2.07040 0.00001 0.00000 0.00002 0.00002 2.07043 A1 2.17254 -0.00082 0.00000 -0.00213 -0.00213 2.17041 A2 2.09372 -0.00024 0.00000 -0.00063 -0.00063 2.09309 A3 2.01636 0.00106 0.00000 0.00276 0.00276 2.01912 A4 2.25263 -0.00045 0.00000 -0.00119 -0.00119 2.25144 A5 2.03667 -0.00050 0.00000 -0.00131 -0.00131 2.03536 A6 1.99382 0.00096 0.00000 0.00250 0.00250 1.99632 A7 1.88917 0.00009 0.00000 0.00020 0.00020 1.88937 A8 1.90481 0.00019 0.00000 -0.00005 -0.00005 1.90476 A9 2.03362 -0.00022 0.00000 -0.00010 -0.00010 2.03352 A10 1.84682 0.00065 0.00000 0.00017 0.00018 1.84699 A11 1.87013 -0.00091 0.00000 -0.00098 -0.00098 1.86915 A12 1.91000 0.00027 0.00000 0.00076 0.00076 1.91076 A13 1.93195 0.00005 0.00000 0.00012 0.00012 1.93207 A14 1.95318 -0.00010 0.00000 -0.00025 -0.00025 1.95293 A15 1.94475 -0.00001 0.00000 -0.00002 -0.00002 1.94474 A16 1.87903 0.00003 0.00000 0.00008 0.00008 1.87910 A17 1.86979 -0.00001 0.00000 -0.00002 -0.00002 1.86977 A18 1.88164 0.00004 0.00000 0.00010 0.00010 1.88174 A19 1.91009 0.00020 0.00000 0.00052 0.00052 1.91061 A20 1.98078 -0.00013 0.00000 -0.00032 -0.00033 1.98045 A21 1.87431 -0.00006 0.00000 -0.00016 -0.00016 1.87414 A22 1.90365 0.00010 0.00000 0.00027 0.00027 1.90392 A23 1.92528 -0.00002 0.00000 -0.00006 -0.00006 1.92522 A24 1.86913 -0.00010 0.00000 -0.00026 -0.00026 1.86887 A25 1.94325 -0.00005 0.00000 -0.00012 -0.00012 1.94313 A26 1.91792 -0.00001 0.00000 -0.00002 -0.00002 1.91790 A27 1.96432 0.00001 0.00000 0.00003 0.00003 1.96435 A28 1.88218 0.00001 0.00000 0.00002 0.00002 1.88220 A29 1.87999 0.00000 0.00000 -0.00001 -0.00001 1.87998 A30 1.87292 0.00004 0.00000 0.00011 0.00011 1.87302 A31 1.90983 -0.00001 0.00000 -0.00003 -0.00003 1.90980 A32 1.96203 -0.00003 0.00000 -0.00008 -0.00008 1.96195 A33 1.95913 0.00001 0.00000 0.00003 0.00003 1.95916 A34 1.87472 0.00000 0.00000 -0.00001 -0.00001 1.87471 A35 1.87446 0.00003 0.00000 0.00007 0.00007 1.87453 A36 1.87974 0.00001 0.00000 0.00003 0.00003 1.87977 A37 2.10101 0.00000 0.00000 0.00001 0.00001 2.10101 A38 2.13657 0.00001 0.00000 0.00002 0.00002 2.13659 A39 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09187 0.00000 0.00000 0.00001 0.00001 2.09188 A42 2.06824 0.00000 0.00000 -0.00001 -0.00001 2.06823 A43 2.09390 0.00000 0.00000 0.00000 0.00000 2.09391 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A49 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 A50 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12188 0.00000 0.00000 0.00000 0.00000 2.12188 A53 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A54 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 A55 1.94519 -0.00018 0.00000 -0.00046 -0.00046 1.94472 A56 1.94472 -0.00013 0.00000 -0.00033 -0.00033 1.94438 A57 1.94538 0.00016 0.00000 0.00042 0.00042 1.94580 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88418 0.00002 0.00000 0.00006 0.00006 1.88424 A60 1.88259 0.00001 0.00000 0.00002 0.00002 1.88261 D1 3.12408 -0.00040 0.00000 0.00007 0.00007 3.12415 D2 -0.03071 0.00043 0.00000 0.00000 0.00000 -0.03072 D3 0.02045 -0.00045 0.00000 -0.00006 -0.00006 0.02039 D4 -3.13435 0.00038 0.00000 -0.00013 -0.00013 -3.13448 D5 2.16763 -0.00006 0.00000 -0.00015 -0.00015 2.16748 D6 -2.04285 -0.00011 0.00000 -0.00028 -0.00028 -2.04312 D7 0.06121 -0.00007 0.00000 -0.00019 -0.00019 0.06102 D8 -1.01040 -0.00003 0.00000 -0.00009 -0.00009 -1.01049 D9 1.06230 -0.00008 0.00000 -0.00022 -0.00022 1.06209 D10 -3.11682 -0.00005 0.00000 -0.00013 -0.00013 -3.11695 D11 -1.39626 0.00167 0.00000 0.00000 0.00000 -1.39626 D12 2.88476 0.00075 0.00000 -0.00029 -0.00029 2.88448 D13 0.71140 0.00040 0.00000 -0.00119 -0.00119 0.71020 D14 1.75826 0.00087 0.00000 0.00010 0.00010 1.75836 D15 -0.24390 -0.00005 0.00000 -0.00019 -0.00019 -0.24409 D16 -2.41726 -0.00040 0.00000 -0.00110 -0.00110 -2.41836 D17 0.97307 0.00015 0.00000 -0.00005 -0.00005 0.97301 D18 3.06913 0.00016 0.00000 -0.00004 -0.00004 3.06909 D19 -1.10578 0.00014 0.00000 -0.00010 -0.00010 -1.10588 D20 -1.05630 -0.00039 0.00000 -0.00035 -0.00035 -1.05665 D21 1.03977 -0.00038 0.00000 -0.00034 -0.00034 1.03943 D22 -3.13514 -0.00040 0.00000 -0.00040 -0.00040 -3.13554 D23 -3.06599 0.00020 0.00000 0.00033 0.00033 -3.06566 D24 -0.96992 0.00021 0.00000 0.00034 0.00034 -0.96958 D25 1.13835 0.00019 0.00000 0.00029 0.00029 1.13863 D26 1.04617 0.00036 0.00000 0.00039 0.00039 1.04656 D27 -1.08464 0.00017 0.00000 -0.00011 -0.00011 -1.08474 D28 3.13625 0.00041 0.00000 0.00051 0.00051 3.13676 D29 -3.11926 -0.00037 0.00000 -0.00017 -0.00017 -3.11944 D30 1.03312 -0.00056 0.00000 -0.00067 -0.00067 1.03244 D31 -1.02919 -0.00032 0.00000 -0.00005 -0.00005 -1.02924 D32 -1.12455 0.00005 0.00000 -0.00011 -0.00011 -1.12465 D33 3.02783 -0.00014 0.00000 -0.00060 -0.00060 3.02723 D34 0.96553 0.00009 0.00000 0.00001 0.00001 0.96554 D35 -3.05294 -0.00011 0.00000 -0.00027 -0.00027 -3.05321 D36 -0.96875 -0.00013 0.00000 -0.00034 -0.00034 -0.96909 D37 1.11735 -0.00008 0.00000 -0.00020 -0.00020 1.11716 D38 -0.87654 -0.00006 0.00000 -0.00016 -0.00016 -0.87670 D39 1.20764 -0.00009 0.00000 -0.00023 -0.00023 1.20742 D40 -2.98944 -0.00003 0.00000 -0.00008 -0.00008 -2.98952 D41 1.17177 -0.00013 0.00000 -0.00035 -0.00035 1.17142 D42 -3.02723 -0.00016 0.00000 -0.00042 -0.00042 -3.02765 D43 -0.94113 -0.00011 0.00000 -0.00027 -0.00027 -0.94140 D44 -2.93748 0.00023 0.00000 0.00060 0.00060 -2.93688 D45 -0.85604 0.00020 0.00000 0.00051 0.00051 -0.85553 D46 1.26643 0.00020 0.00000 0.00051 0.00051 1.26694 D47 1.21133 -0.00002 0.00000 -0.00004 -0.00004 1.21128 D48 -2.99042 -0.00005 0.00000 -0.00013 -0.00013 -2.99055 D49 -0.86795 -0.00005 0.00000 -0.00013 -0.00013 -0.86808 D50 -0.87219 0.00001 0.00000 0.00003 0.00003 -0.87215 D51 1.20925 -0.00002 0.00000 -0.00005 -0.00005 1.20920 D52 -2.95146 -0.00002 0.00000 -0.00005 -0.00005 -2.95151 D53 1.25492 -0.00005 0.00000 -0.00013 -0.00013 1.25479 D54 -1.85514 -0.00040 0.00000 -0.00104 -0.00104 -1.85617 D55 -2.94791 0.00014 0.00000 0.00036 0.00036 -2.94755 D56 0.22522 -0.00021 0.00000 -0.00054 -0.00054 0.22468 D57 -0.87837 0.00019 0.00000 0.00049 0.00049 -0.87788 D58 2.29476 -0.00016 0.00000 -0.00041 -0.00041 2.29435 D59 -3.11082 -0.00030 0.00000 -0.00078 -0.00078 -3.11160 D60 0.03002 -0.00019 0.00000 -0.00049 -0.00049 0.02953 D61 0.00084 0.00003 0.00000 0.00008 0.00008 0.00092 D62 -3.14151 0.00014 0.00000 0.00037 0.00037 -3.14113 D63 3.11201 0.00031 0.00000 0.00080 0.00080 3.11281 D64 -0.03388 0.00027 0.00000 0.00069 0.00069 -0.03319 D65 0.00100 -0.00003 0.00000 -0.00007 -0.00007 0.00093 D66 3.13830 -0.00007 0.00000 -0.00019 -0.00019 3.13811 D67 0.00009 -0.00005 0.00000 -0.00013 -0.00013 -0.00004 D68 -3.13977 -0.00002 0.00000 -0.00005 -0.00005 -3.13982 D69 -3.14075 -0.00016 0.00000 -0.00042 -0.00042 -3.14117 D70 0.00257 -0.00013 0.00000 -0.00034 -0.00034 0.00223 D71 -0.00287 0.00007 0.00000 0.00017 0.00017 -0.00270 D72 3.14126 0.00003 0.00000 0.00008 0.00008 3.14135 D73 3.13699 0.00003 0.00000 0.00009 0.00009 3.13708 D74 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D75 0.00468 -0.00006 0.00000 -0.00017 -0.00017 0.00451 D76 -3.13680 -0.00003 0.00000 -0.00008 -0.00008 -3.13689 D77 -3.13946 -0.00003 0.00000 -0.00008 -0.00008 -3.13953 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 -0.00379 0.00005 0.00000 0.00012 0.00012 -0.00367 D80 -3.14113 0.00009 0.00000 0.00023 0.00023 -3.14090 D81 3.13770 0.00001 0.00000 0.00004 0.00004 3.13773 D82 0.00035 0.00006 0.00000 0.00015 0.00015 0.00050 Item Value Threshold Converged? Maximum Force 0.019251 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.031447 0.001800 NO RMS Displacement 0.008424 0.001200 NO Predicted change in Energy=-2.466595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331873 0.684471 0.313554 2 6 0 0.446128 -0.177161 0.959593 3 6 0 1.523787 0.097725 1.993975 4 1 0 2.439501 0.410115 1.464231 5 6 0 1.883799 -1.224893 2.716093 6 1 0 2.184692 -1.993096 1.991686 7 1 0 2.709387 -1.092708 3.422126 8 1 0 1.026649 -1.623729 3.272776 9 14 0 1.134090 1.457433 3.300906 10 6 0 -0.410164 0.967553 4.279758 11 1 0 -0.712169 1.762057 4.972125 12 1 0 -1.244679 0.785441 3.593022 13 1 0 -0.263957 0.052771 4.865260 14 6 0 0.869966 3.179014 2.545313 15 1 0 0.862460 3.930624 3.344000 16 1 0 1.666083 3.454074 1.843385 17 1 0 -0.084141 3.256559 2.013660 18 6 0 2.635130 1.580084 4.456438 19 6 0 3.839102 2.152920 4.001938 20 6 0 4.969273 2.224466 4.817145 21 6 0 4.923625 1.720680 6.118683 22 6 0 3.742790 1.150835 6.595696 23 6 0 2.617004 1.081586 5.771698 24 1 0 1.708304 0.633395 6.166865 25 1 0 3.697172 0.760093 7.609374 26 1 0 5.802098 1.774370 6.756773 27 1 0 5.884152 2.674031 4.438737 28 1 0 3.901468 2.552733 2.991077 29 6 0 -1.358190 0.295644 -0.713323 30 1 0 -2.354625 0.675187 -0.448525 31 1 0 -1.117080 0.715026 -1.700182 32 1 0 -1.428229 -0.792658 -0.818594 33 1 0 -0.222868 1.753148 0.490665 34 1 0 0.295191 -1.237160 0.735487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571296 1.518835 0.000000 4 H 3.013277 2.138478 1.103064 0.000000 5 C 3.785112 2.499987 1.549316 2.132889 0.000000 6 H 4.039628 2.717617 2.192791 2.473573 1.097925 7 H 4.697962 3.467656 2.205083 2.482875 1.094326 8 H 3.991286 2.789333 2.201336 3.066514 1.097120 9 Si 3.416253 2.937164 1.925808 2.484824 2.845864 10 C 3.977065 3.614845 3.117943 4.044567 3.537532 11 H 4.796676 4.604631 4.079077 4.905720 4.555282 12 H 3.405631 3.274199 3.270215 4.271511 3.820710 13 H 4.595834 3.976346 3.382651 4.359287 3.296089 14 C 3.556389 3.736048 3.197780 3.361395 4.522325 15 H 4.598646 4.767874 4.117164 4.291220 5.293086 16 H 3.742047 3.931316 3.362738 3.163482 4.764636 17 H 3.093116 3.630795 3.544581 3.843551 4.944655 18 C 5.173850 4.484146 3.081590 3.218758 3.385439 19 C 5.758259 5.118341 3.690044 3.381746 4.109285 20 C 7.124329 6.411503 4.936060 4.575331 5.082583 21 C 7.898956 7.089852 5.586242 5.436210 5.430890 22 C 7.502378 6.663123 5.216210 5.345948 4.914391 23 C 6.216503 5.427108 4.053923 4.363101 3.897968 24 H 6.198885 5.419019 4.211175 4.764375 3.923246 25 H 8.334741 7.461054 6.057643 6.282277 5.583250 26 H 8.962619 8.130325 6.618106 6.417106 6.377753 27 H 7.721039 7.057326 5.623788 5.083170 5.845676 28 H 5.346092 4.849600 3.560146 3.009886 4.291510 29 C 1.502994 2.505545 3.959094 4.379190 4.958167 30 H 2.161568 3.248616 4.619670 5.168418 5.620441 31 H 2.161624 3.211545 4.582798 4.770299 5.680850 32 H 2.160015 2.655937 4.173455 4.649440 4.863165 33 H 1.088724 2.096077 2.837459 3.136842 4.273091 34 H 2.064922 1.093893 2.207976 2.800473 2.539021 6 7 8 9 10 6 H 0.000000 7 H 1.769791 0.000000 8 H 1.765981 1.770846 0.000000 9 Si 3.837183 2.999912 3.083162 0.000000 10 C 4.553460 3.835597 3.129406 1.892843 0.000000 11 H 5.601427 4.717968 4.168311 2.508872 1.096273 12 H 4.695225 4.380786 3.326498 2.489065 1.095987 13 H 4.294052 3.497933 2.648079 2.524840 1.095908 14 C 5.365233 4.732851 4.860050 1.898558 3.088299 15 H 6.218321 5.352673 5.557235 2.488436 3.357828 16 H 5.473812 4.924849 5.313767 2.528628 4.053332 17 H 5.719000 5.357583 5.161050 2.525459 3.237444 18 C 4.364117 2.866903 3.775273 1.898268 3.111306 19 C 4.895675 3.485189 4.764939 2.879625 4.420242 20 C 5.790073 4.249331 5.721710 4.194753 5.550402 21 C 6.190799 4.482123 5.871174 4.729667 5.691937 22 C 5.788685 4.021561 5.110520 4.213663 4.758590 23 C 4.891733 3.202589 4.011554 2.906047 3.376779 24 H 4.955554 3.393404 3.732962 3.036854 2.856701 25 H 6.436308 4.684190 5.623200 5.061479 5.291464 26 H 7.070041 5.376325 6.818374 5.816680 6.736376 27 H 6.438644 5.030006 6.589806 5.033673 6.523477 28 H 4.960914 3.859547 5.078067 2.992333 4.771128 29 C 5.010730 5.964448 5.025976 4.865722 5.126507 30 H 5.803427 6.614500 5.528662 5.180856 5.120847 31 H 5.644955 6.644380 5.898785 5.534421 6.026872 32 H 4.732011 5.932419 4.843182 5.347772 5.488897 33 H 4.699336 5.028964 4.550245 3.134683 3.874205 34 H 2.391587 3.614863 2.668764 3.813915 4.233218 11 12 13 14 15 11 H 0.000000 12 H 1.771798 0.000000 13 H 1.770302 1.765562 0.000000 14 C 3.224955 3.361340 4.054791 0.000000 15 H 3.135751 3.793972 4.315182 1.096757 0.000000 16 H 4.278787 4.319186 4.942231 1.096432 1.767697 17 H 3.373495 3.153991 4.292810 1.094983 1.766415 18 C 3.391675 4.053377 3.302201 3.053651 3.147208 19 C 4.669914 5.280345 4.689461 3.462715 3.528953 20 C 5.702335 6.494804 5.666152 4.782961 4.684768 21 C 5.751389 6.730647 5.591422 5.597130 5.392196 22 C 4.780819 5.833044 4.500463 5.363975 5.157233 23 C 3.490809 4.443752 3.190615 4.226217 4.133904 24 H 2.925742 3.920190 2.433333 4.505400 4.422187 25 H 5.234625 6.368172 4.870422 6.284027 6.023394 26 H 6.754316 7.787449 6.583217 6.635914 6.379379 27 H 6.680393 7.423088 6.697176 5.383505 5.291018 28 H 5.082850 5.474348 5.207028 3.127449 3.355400 29 C 5.906948 4.335596 5.690073 4.888477 5.882707 30 H 5.767356 4.192641 5.744094 5.062627 5.943967 31 H 6.766085 5.295210 6.653678 5.295641 6.300986 32 H 6.369595 4.688971 5.863146 5.689617 6.699540 33 H 4.508101 3.406637 4.693619 2.729278 3.749781 34 H 5.287643 3.824607 4.362521 4.807122 5.816538 16 17 18 19 20 16 H 0.000000 17 H 1.769546 0.000000 18 C 3.358413 4.021464 0.000000 19 C 3.327817 4.534656 1.408637 0.000000 20 C 4.611535 5.870413 2.448175 1.395339 0.000000 21 C 5.647513 6.654913 2.831966 2.417360 1.396382 22 C 5.674687 6.330444 2.446955 2.782270 2.412506 23 C 4.686640 5.113663 1.406676 2.402775 2.783975 24 H 5.162411 5.229050 2.163513 3.396492 3.871327 25 H 6.680530 7.200187 3.426561 3.869587 3.399878 26 H 6.638479 7.703364 3.919052 3.403787 2.158318 27 H 5.013624 6.468452 3.428290 2.155129 1.087339 28 H 2.669561 4.163628 2.167242 1.088844 2.140676 29 C 5.065439 4.222162 6.657539 7.259133 8.622252 30 H 5.398255 4.228585 7.055151 7.768691 9.152433 31 H 5.273069 4.617248 7.261638 7.690608 9.044206 32 H 5.890300 5.120975 7.068717 7.723907 9.043928 33 H 2.879434 2.144529 4.891366 5.384093 6.774873 34 H 5.011433 4.687337 5.220886 5.892507 7.105620 21 22 23 24 25 21 C 0.000000 22 C 1.395220 0.000000 23 C 2.418541 1.396839 0.000000 24 H 3.394525 2.142609 1.087551 0.000000 25 H 2.156171 1.087338 2.155730 2.460179 0.000000 26 H 1.087086 2.157659 3.405165 4.290567 2.487248 27 H 2.157245 3.399710 3.871295 4.958662 4.301044 28 H 3.393971 3.870888 3.397937 4.310389 4.958222 29 C 9.389794 8.953943 7.646919 7.540189 9.748830 30 H 9.858712 9.328759 7.973295 7.763538 10.077757 31 H 9.931571 9.624440 8.361025 8.359419 10.480787 32 H 9.735951 9.245988 7.956673 7.788973 9.985560 33 H 7.626404 7.304835 6.033670 6.099387 8.187117 34 H 7.690905 7.206282 6.010891 5.915718 7.925453 26 27 28 29 30 26 H 0.000000 27 H 2.487853 0.000000 28 H 4.289372 2.457940 0.000000 29 C 10.452688 9.200651 6.817700 0.000000 30 H 10.938768 9.785609 7.382055 1.098660 0.000000 31 H 10.978038 9.515318 7.111322 1.099048 1.760610 32 H 10.782089 9.650305 7.356011 1.095622 1.774747 33 H 8.692800 7.330143 4.888920 2.205190 2.566800 34 H 8.697771 7.761956 5.697034 2.679964 3.475699 31 32 33 34 31 H 0.000000 32 H 1.774013 0.000000 33 H 2.584013 3.106152 0.000000 34 H 3.426080 2.362822 3.044711 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2612217 0.3037109 0.2992031 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8589971260 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000976 -0.000599 -0.000679 Rot= 1.000000 0.000070 0.000011 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937080511 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004463874 0.006776075 -0.006461657 2 6 0.003527167 -0.006261160 0.007317987 3 6 0.001681268 -0.003398650 -0.000471504 4 1 -0.000644805 0.002354671 0.000275760 5 6 0.000281791 0.000159608 0.000104844 6 1 -0.000035972 -0.000001640 0.000001473 7 1 0.000008676 -0.000029170 0.000019104 8 1 -0.000007381 0.000004165 0.000019980 9 14 -0.000429125 0.000329419 -0.000049161 10 6 0.000039569 -0.000062111 0.000007579 11 1 0.000088738 -0.000058123 0.000102229 12 1 -0.000088902 0.000198635 0.000034976 13 1 -0.000023242 -0.000057170 -0.000094093 14 6 0.000149121 0.000039134 0.000014217 15 1 0.000119696 0.000019565 -0.000009794 16 1 -0.000027533 -0.000044477 -0.000041243 17 1 -0.000027165 0.000077430 0.000062715 18 6 0.000455050 -0.001005965 -0.000455493 19 6 -0.000021905 0.000040084 0.000021014 20 6 -0.000024515 0.000040894 0.000023369 21 6 -0.000078638 0.000209015 0.000078846 22 6 -0.000005639 0.000014397 0.000000769 23 6 -0.000153941 0.000458828 0.000160804 24 1 0.000009100 -0.000034595 -0.000010845 25 1 0.000014529 -0.000052818 -0.000017753 26 1 -0.000012310 0.000029056 0.000013657 27 1 0.000027875 -0.000087122 -0.000029674 28 1 -0.000034591 0.000109455 0.000045900 29 6 -0.000501696 0.000328728 -0.000403268 30 1 -0.000032390 -0.000079353 -0.000031107 31 1 -0.000093724 0.000040990 0.000012443 32 1 0.000078157 0.000005716 -0.000020884 33 1 -0.000227026 0.000343911 -0.000222666 34 1 0.000453636 -0.000407419 0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007317987 RMS 0.001523993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011335121 RMS 0.000890348 Search for a local minimum. Step number 29 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00869706 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01134 0.00000 0.05000 0.05000 2.56061 R2 2.84025 0.00060 0.00000 0.00266 0.00266 2.84291 R3 2.05739 0.00028 0.00000 0.00122 0.00122 2.05861 R4 2.87018 0.00063 0.00000 0.00278 0.00278 2.87296 R5 2.06716 0.00033 0.00000 0.00147 0.00147 2.06863 R6 2.08449 0.00000 0.00000 -0.00001 -0.00001 2.08448 R7 2.92778 0.00002 0.00000 0.00007 0.00007 2.92786 R8 3.63925 0.00002 0.00000 0.00009 0.00009 3.63934 R9 2.07478 -0.00001 0.00000 -0.00005 -0.00005 2.07473 R10 2.06798 0.00002 0.00000 0.00007 0.00007 2.06805 R11 2.07326 0.00002 0.00000 0.00007 0.00007 2.07333 R12 3.57695 0.00001 0.00000 0.00002 0.00002 3.57698 R13 3.58775 0.00005 0.00000 0.00020 0.00020 3.58795 R14 3.58721 0.00002 0.00000 0.00008 0.00008 3.58728 R15 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07117 R17 2.07097 -0.00001 0.00000 -0.00003 -0.00003 2.07094 R18 2.07257 0.00000 0.00000 0.00002 0.00002 2.07259 R19 2.07196 0.00000 0.00000 -0.00001 -0.00001 2.07194 R20 2.06922 0.00000 0.00000 0.00000 0.00000 2.06921 R21 2.66194 -0.00001 0.00000 -0.00005 -0.00005 2.66189 R22 2.65823 -0.00001 0.00000 -0.00005 -0.00005 2.65818 R23 2.63681 -0.00001 0.00000 -0.00003 -0.00003 2.63678 R24 2.05762 0.00000 0.00000 -0.00001 -0.00001 2.05761 R25 2.63878 -0.00001 0.00000 -0.00004 -0.00004 2.63874 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63658 -0.00001 0.00000 -0.00005 -0.00005 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63964 -0.00001 0.00000 -0.00003 -0.00003 2.63961 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05517 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07617 0.00000 0.00000 -0.00002 -0.00002 2.07615 R33 2.07690 -0.00002 0.00000 -0.00008 -0.00008 2.07681 R34 2.07043 -0.00001 0.00000 -0.00003 -0.00003 2.07040 A1 2.17041 0.00048 0.00000 0.00212 0.00212 2.17253 A2 2.09309 0.00015 0.00000 0.00066 0.00066 2.09375 A3 2.01912 -0.00063 0.00000 -0.00277 -0.00277 2.01634 A4 2.25144 0.00029 0.00000 0.00129 0.00129 2.25272 A5 2.03536 0.00030 0.00000 0.00129 0.00129 2.03665 A6 1.99632 -0.00059 0.00000 -0.00258 -0.00258 1.99375 A7 1.88937 -0.00002 0.00000 -0.00015 -0.00015 1.88922 A8 1.90476 0.00034 0.00000 0.00059 0.00059 1.90536 A9 2.03352 -0.00001 0.00000 0.00073 0.00073 2.03425 A10 1.84699 0.00065 0.00000 0.00032 0.00032 1.84732 A11 1.86915 -0.00084 0.00000 -0.00138 -0.00138 1.86777 A12 1.91076 -0.00007 0.00000 -0.00018 -0.00018 1.91057 A13 1.93207 -0.00001 0.00000 -0.00002 -0.00002 1.93205 A14 1.95293 0.00005 0.00000 0.00023 0.00023 1.95316 A15 1.94474 -0.00002 0.00000 -0.00007 -0.00007 1.94467 A16 1.87910 -0.00001 0.00000 -0.00003 -0.00003 1.87907 A17 1.86977 0.00000 0.00000 -0.00001 -0.00001 1.86976 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0.00000 0.00045 0.00045 1.94517 A56 1.94438 0.00008 0.00000 0.00035 0.00035 1.94473 A57 1.94580 -0.00009 0.00000 -0.00042 -0.00042 1.94538 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88424 -0.00001 0.00000 -0.00006 -0.00006 1.88417 A60 1.88261 0.00000 0.00000 -0.00001 -0.00001 1.88260 D1 3.12415 -0.00043 0.00000 -0.00003 -0.00003 3.12413 D2 -0.03072 0.00044 0.00000 0.00007 0.00007 -0.03065 D3 0.02039 -0.00048 0.00000 -0.00022 -0.00022 0.02017 D4 -3.13448 0.00040 0.00000 -0.00013 -0.00013 -3.13461 D5 2.16748 -0.00011 0.00000 -0.00048 -0.00048 2.16700 D6 -2.04312 -0.00008 0.00000 -0.00036 -0.00036 -2.04349 D7 0.06102 -0.00010 0.00000 -0.00042 -0.00042 0.06060 D8 -1.01049 -0.00005 0.00000 -0.00023 -0.00023 -1.01073 D9 1.06209 -0.00003 0.00000 -0.00011 -0.00011 1.06197 D10 -3.11695 -0.00004 0.00000 -0.00017 -0.00017 -3.11712 D11 -1.39626 0.00166 0.00000 0.00000 0.00000 -1.39626 D12 2.88448 0.00072 0.00000 -0.00061 -0.00061 2.88386 D13 0.71020 0.00053 0.00000 -0.00143 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-1.02916 D32 -1.12465 -0.00004 0.00000 -0.00057 -0.00057 -1.12522 D33 3.02723 -0.00022 0.00000 -0.00137 -0.00137 3.02585 D34 0.96554 0.00001 0.00000 -0.00036 -0.00036 0.96519 D35 -3.05321 -0.00014 0.00000 -0.00063 -0.00063 -3.05384 D36 -0.96909 -0.00016 0.00000 -0.00073 -0.00073 -0.96982 D37 1.11716 -0.00011 0.00000 -0.00049 -0.00049 1.11667 D38 -0.87670 -0.00002 0.00000 -0.00010 -0.00010 -0.87680 D39 1.20742 -0.00005 0.00000 -0.00020 -0.00020 1.20722 D40 -2.98952 0.00001 0.00000 0.00004 0.00004 -2.98948 D41 1.17142 -0.00015 0.00000 -0.00066 -0.00066 1.17076 D42 -3.02765 -0.00017 0.00000 -0.00076 -0.00076 -3.02841 D43 -0.94140 -0.00012 0.00000 -0.00052 -0.00052 -0.94192 D44 -2.93688 0.00023 0.00000 0.00102 0.00102 -2.93586 D45 -0.85553 0.00019 0.00000 0.00082 0.00082 -0.85471 D46 1.26694 0.00020 0.00000 0.00088 0.00088 1.26782 D47 1.21128 -0.00001 0.00000 -0.00005 -0.00005 1.21123 D48 -2.99055 -0.00006 0.00000 -0.00024 -0.00024 -2.99080 D49 -0.86808 -0.00004 0.00000 -0.00019 -0.00019 -0.86826 D50 -0.87215 0.00003 0.00000 0.00015 0.00015 -0.87201 D51 1.20920 -0.00001 0.00000 -0.00005 -0.00005 1.20915 D52 -2.95151 0.00000 0.00000 0.00001 0.00001 -2.95150 D53 1.25479 -0.00001 0.00000 -0.00006 -0.00006 1.25473 D54 -1.85617 -0.00035 0.00000 -0.00155 -0.00155 -1.85772 D55 -2.94755 0.00014 0.00000 0.00063 0.00063 -2.94692 D56 0.22468 -0.00019 0.00000 -0.00086 -0.00086 0.22382 D57 -0.87788 0.00014 0.00000 0.00060 0.00060 -0.87728 D58 2.29435 -0.00020 0.00000 -0.00089 -0.00089 2.29346 D59 -3.11160 -0.00029 0.00000 -0.00128 -0.00128 -3.11288 D60 0.02953 -0.00019 0.00000 -0.00082 -0.00082 0.02871 D61 0.00092 0.00003 0.00000 0.00014 0.00014 0.00106 D62 -3.14113 0.00013 0.00000 0.00059 0.00059 -3.14054 D63 3.11281 0.00030 0.00000 0.00132 0.00132 3.11413 D64 -0.03319 0.00026 0.00000 0.00115 0.00115 -0.03204 D65 0.00093 -0.00003 0.00000 -0.00013 -0.00013 0.00080 D66 3.13811 -0.00007 0.00000 -0.00029 -0.00029 3.13782 D67 -0.00004 -0.00005 0.00000 -0.00021 -0.00021 -0.00025 D68 -3.13982 -0.00002 0.00000 -0.00008 -0.00008 -3.13990 D69 -3.14117 -0.00015 0.00000 -0.00066 -0.00066 3.14135 D70 0.00223 -0.00012 0.00000 -0.00054 -0.00054 0.00170 D71 -0.00270 0.00006 0.00000 0.00027 0.00027 -0.00243 D72 3.14135 0.00003 0.00000 0.00014 0.00014 3.14148 D73 3.13708 0.00003 0.00000 0.00014 0.00014 3.13722 D74 -0.00206 0.00000 0.00000 0.00001 0.00001 -0.00205 D75 0.00451 -0.00006 0.00000 -0.00026 -0.00026 0.00425 D76 -3.13689 -0.00003 0.00000 -0.00013 -0.00013 -3.13702 D77 -3.13953 -0.00003 0.00000 -0.00013 -0.00013 -3.13966 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 -0.00367 0.00004 0.00000 0.00019 0.00019 -0.00347 D80 -3.14090 0.00008 0.00000 0.00036 0.00036 -3.14054 D81 3.13773 0.00001 0.00000 0.00007 0.00007 3.13780 D82 0.00050 0.00005 0.00000 0.00023 0.00023 0.00073 Item Value Threshold Converged? Maximum Force 0.011335 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.031418 0.001800 NO RMS Displacement 0.008703 0.001200 NO Predicted change in Energy=-4.549722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345007 0.692320 0.300837 2 6 0 0.449981 -0.183802 0.961494 3 6 0 1.527212 0.093196 1.997921 4 1 0 2.442877 0.406950 1.468909 5 6 0 1.888588 -1.228174 2.721724 6 1 0 2.190989 -1.996714 1.998343 7 1 0 2.713489 -1.094305 3.428300 8 1 0 1.031532 -1.627576 3.278222 9 14 0 1.136284 1.453983 3.303431 10 6 0 -0.407871 0.965301 4.283061 11 1 0 -0.709444 1.760573 4.974733 12 1 0 -1.242813 0.782774 3.596910 13 1 0 -0.261606 0.051100 4.869424 14 6 0 0.872726 3.174940 2.545956 15 1 0 0.865513 3.927406 3.343851 16 1 0 1.669130 3.448817 1.843902 17 1 0 -0.081214 3.252636 2.014031 18 6 0 2.637387 1.578491 4.458751 19 6 0 3.841031 2.151502 4.003681 20 6 0 4.970734 2.225723 4.819270 21 6 0 4.924862 1.724756 6.121866 22 6 0 3.744364 1.154736 6.599430 23 6 0 2.619059 1.082792 5.775038 24 1 0 1.710499 0.634819 6.170778 25 1 0 3.698594 0.766057 7.613893 26 1 0 5.802944 1.780653 6.760303 27 1 0 5.885402 2.675294 4.440360 28 1 0 3.903397 2.549724 2.992197 29 6 0 -1.370938 0.302573 -0.728140 30 1 0 -2.368267 0.680365 -0.464251 31 1 0 -1.129853 0.722780 -1.714604 32 1 0 -1.439153 -0.785776 -0.833972 33 1 0 -0.239494 1.762199 0.476774 34 1 0 0.302945 -1.245489 0.738988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596969 1.520307 0.000000 4 H 3.036137 2.139648 1.103058 0.000000 5 C 3.812865 2.501742 1.549355 2.133169 0.000000 6 H 4.067396 2.718973 2.192789 2.474135 1.097899 7 H 4.725193 3.469526 2.205311 2.483185 1.094363 8 H 4.017661 2.791041 2.201346 3.066725 1.097159 9 Si 3.433646 2.939051 1.925856 2.483734 2.845753 10 C 3.992064 3.617893 3.118810 4.044499 3.538761 11 H 4.808251 4.607705 4.079729 4.905122 4.556142 12 H 3.417358 3.277993 3.271898 4.272463 3.823027 13 H 4.614120 3.979127 3.383367 4.359399 3.297346 14 C 3.561858 3.737697 3.197787 3.359639 4.522198 15 H 4.603377 4.769731 4.117103 4.289184 5.292800 16 H 3.746475 3.932034 3.362151 3.161054 4.763715 17 H 3.091898 3.633058 3.545328 3.842672 4.945564 18 C 5.193094 4.485669 3.081278 3.217063 3.384572 19 C 5.776086 5.119352 3.689641 3.379846 4.108242 20 C 7.143155 6.412913 4.936145 4.574157 5.082197 21 C 7.919711 7.092009 5.586854 5.435703 5.431364 22 C 7.523899 6.665655 5.216945 5.345586 4.915156 23 C 6.237389 5.429490 4.054386 4.362401 3.898317 24 H 6.219696 5.421779 4.211851 4.764019 3.924083 25 H 8.356850 7.463922 6.058613 6.282246 5.584478 26 H 8.983678 8.132618 6.618888 6.416849 6.378506 27 H 7.738594 7.058381 5.623750 5.081917 5.845108 28 H 5.361185 4.849948 3.559405 3.007491 4.290119 29 C 1.504404 2.531239 3.984284 4.402625 4.986908 30 H 2.163119 3.274455 4.645623 5.192203 5.649228 31 H 2.163080 3.237170 4.608602 4.795718 5.709485 32 H 2.160953 2.674864 4.194226 4.668621 4.890046 33 H 1.089370 2.120672 2.867177 3.164830 4.302425 34 H 2.089718 1.094672 2.208125 2.800473 2.538859 6 7 8 9 10 6 H 0.000000 7 H 1.769781 0.000000 8 H 1.765983 1.770842 0.000000 9 Si 3.837052 2.999490 3.083442 0.000000 10 C 4.554947 3.836076 3.131228 1.892855 0.000000 11 H 5.602555 4.717865 4.169976 2.508777 1.096273 12 H 4.698081 4.382257 3.329263 2.489328 1.096014 13 H 4.295564 3.498568 2.649921 2.524780 1.095892 14 C 5.365044 4.732165 4.860616 1.898663 3.088683 15 H 6.217916 5.351610 5.557850 2.488528 3.358227 16 H 5.472659 4.923511 5.313527 2.528539 4.053552 17 H 5.720037 5.357837 5.162640 2.525867 3.238380 18 C 4.362908 2.865564 3.775087 1.898309 3.111345 19 C 4.894049 3.483917 4.764557 2.879676 4.420214 20 C 5.789092 4.248829 5.721893 4.194801 5.550277 21 C 6.190868 4.482474 5.872177 4.729716 5.691750 22 C 5.789180 4.022058 5.111862 4.213696 4.758414 23 C 4.891832 3.202475 4.012533 2.906070 3.376700 24 H 4.956314 3.393677 3.734475 3.036846 2.856605 25 H 6.437405 4.685144 5.625011 5.061498 5.291238 26 H 7.070430 5.377021 6.819625 5.816734 6.736153 27 H 6.437375 5.029431 6.589788 5.033720 6.523351 28 H 4.958849 3.858110 5.077327 2.992395 4.771138 29 C 5.040610 5.992478 5.054530 4.885230 5.145759 30 H 5.832490 6.642714 5.557997 5.203440 5.144056 31 H 5.675352 6.672521 5.926557 5.554342 6.045830 32 H 4.760915 5.958740 4.870632 5.363534 5.505800 33 H 4.727773 5.058777 4.577574 3.158758 3.892456 34 H 2.390612 3.614689 2.669183 3.815491 4.237134 11 12 13 14 15 11 H 0.000000 12 H 1.771714 0.000000 13 H 1.770296 1.765618 0.000000 14 C 3.225314 3.361914 4.055069 0.000000 15 H 3.136149 3.794442 4.315498 1.096765 0.000000 16 H 4.279005 4.319749 4.942267 1.096425 1.767681 17 H 3.374416 3.155160 4.293675 1.094981 1.766361 18 C 3.391263 4.053626 3.302383 3.053107 3.146417 19 C 4.669324 5.280563 4.689651 3.461679 3.527452 20 C 5.701311 6.494954 5.666470 4.781489 4.682459 21 C 5.750008 6.730746 5.591885 5.595531 5.389559 22 C 4.779444 5.833130 4.500969 5.362665 5.155024 23 C 3.489814 4.443906 3.191043 4.225368 4.132484 24 H 2.924718 3.920298 2.433814 4.504822 4.421160 25 H 5.233071 6.368197 4.870981 6.282693 6.021107 26 H 6.752767 7.787522 6.583733 6.634139 6.376434 27 H 6.679391 7.423240 6.697477 5.381946 5.288611 28 H 5.082470 5.474601 5.207144 3.126498 3.354162 29 C 5.923352 4.353512 5.711968 4.899410 5.892558 30 H 5.788013 4.215467 5.769063 5.078217 5.958377 31 H 6.782403 5.313054 6.674911 5.308087 6.311821 32 H 6.384154 4.704425 5.883511 5.697014 6.706697 33 H 4.522443 3.420697 4.714204 2.741238 3.758896 34 H 5.291775 3.830266 4.365818 4.809363 5.818990 16 17 18 19 20 16 H 0.000000 17 H 1.769502 0.000000 18 C 3.357541 4.021220 0.000000 19 C 3.326383 4.533785 1.408612 0.000000 20 C 4.609703 5.869080 2.448141 1.395322 0.000000 21 C 5.645631 6.653535 2.831940 2.417336 1.396363 22 C 5.673134 6.329464 2.446931 2.782229 2.412460 23 C 4.685538 5.113206 1.406650 2.402720 2.783911 24 H 5.161604 5.228935 2.163487 3.396440 3.871264 25 H 6.678976 7.199201 3.426533 3.869545 3.399836 26 H 6.636429 7.701763 3.919025 3.403762 2.158302 27 H 5.011675 6.466909 3.428253 2.155111 1.087338 28 H 2.668126 4.162694 2.167223 1.088838 2.140650 29 C 5.075063 4.229156 6.678209 7.278274 8.642284 30 H 5.412252 4.241352 7.078076 7.789868 9.174130 31 H 5.284747 4.626287 7.282490 7.710364 9.064630 32 H 5.896119 5.124830 7.086667 7.740209 9.061729 33 H 2.890773 2.147001 4.915927 5.407523 6.798426 34 H 5.012365 4.691102 5.221218 5.892013 7.105369 21 22 23 24 25 21 C 0.000000 22 C 1.395193 0.000000 23 C 2.418499 1.396821 0.000000 24 H 3.394478 2.142583 1.087553 0.000000 25 H 2.156149 1.087337 2.155715 2.460147 0.000000 26 H 1.087085 2.157639 3.405126 4.290522 2.487229 27 H 2.157226 3.399665 3.871231 4.958599 4.301003 28 H 3.393934 3.870841 3.397884 4.310341 4.958173 29 C 9.411816 8.976958 7.669428 7.563115 9.772640 30 H 9.882177 9.353335 7.997756 7.788583 10.102998 31 H 9.953582 9.647162 8.383239 8.381802 10.504125 32 H 9.756390 9.267680 7.977446 7.810565 10.008549 33 H 7.651081 7.329873 6.058425 6.123328 8.212144 34 H 7.691544 7.207581 6.012243 5.917864 7.927236 26 27 28 29 30 26 H 0.000000 27 H 2.487833 0.000000 28 H 4.289332 2.457904 0.000000 29 C 10.475021 9.219418 6.834413 0.000000 30 H 10.962367 9.806019 7.401034 1.098649 0.000000 31 H 11.000310 9.534658 7.129187 1.099003 1.760355 32 H 10.803126 9.666783 7.369394 1.095608 1.774688 33 H 8.717461 7.352422 4.910305 2.205105 2.566626 34 H 8.698491 7.761219 5.695949 2.711244 3.506005 31 32 33 34 31 H 0.000000 32 H 1.773956 0.000000 33 H 2.583654 3.106350 0.000000 34 H 3.456459 2.391745 3.067439 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603458 0.3027245 0.2982387 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7513148523 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000529 -0.000173 0.000818 Rot= 1.000000 -0.000047 -0.000014 -0.000018 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936867611 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011413248 -0.011080688 0.006923421 2 6 -0.012380449 0.011689223 -0.006030513 3 6 0.000662508 -0.002858020 -0.001364412 4 1 -0.000626205 0.002348015 0.000226870 5 6 0.000034272 0.000033992 -0.000067658 6 1 -0.000014940 -0.000031328 -0.000008107 7 1 -0.000010037 0.000055421 -0.000047883 8 1 0.000018540 0.000028536 0.000004113 9 14 -0.000600274 0.000470808 -0.000109772 10 6 0.000021325 -0.000067034 -0.000015599 11 1 0.000109519 -0.000054506 0.000114725 12 1 -0.000025057 0.000189495 0.000009303 13 1 -0.000028155 -0.000069359 -0.000078292 14 6 0.000151876 -0.000007025 -0.000016117 15 1 0.000124847 0.000001009 -0.000006807 16 1 -0.000023875 -0.000036352 -0.000045645 17 1 -0.000034940 0.000008679 0.000047212 18 6 0.000418991 -0.000970930 -0.000437103 19 6 -0.000015927 0.000047216 0.000004129 20 6 -0.000011717 0.000055233 0.000016742 21 6 -0.000051513 0.000184577 0.000077013 22 6 -0.000011140 0.000015587 0.000022389 23 6 -0.000167641 0.000431082 0.000169659 24 1 0.000010649 -0.000042432 -0.000013826 25 1 0.000012513 -0.000048405 -0.000015309 26 1 -0.000011080 0.000028033 0.000013287 27 1 0.000026107 -0.000080353 -0.000027622 28 1 -0.000028862 0.000092402 0.000036094 29 6 0.000790340 -0.000565913 0.000757083 30 1 0.000022416 -0.000018419 0.000146047 31 1 0.000059911 0.000098200 0.000017579 32 1 -0.000000096 0.000002585 -0.000101068 33 1 0.000446101 -0.000576540 0.000314504 34 1 -0.000281258 0.000727210 -0.000514436 ------------------------------------------------------------------- Cartesian Forces: Max 0.012380449 RMS 0.002522669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019256066 RMS 0.001479741 Search for a local minimum. Step number 30 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00842761 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01926 0.00000 -0.05000 -0.05000 2.51061 R2 2.84291 -0.00103 0.00000 -0.00267 -0.00267 2.84024 R3 2.05861 -0.00047 0.00000 -0.00123 -0.00123 2.05738 R4 2.87296 -0.00113 0.00000 -0.00293 -0.00293 2.87004 R5 2.06863 -0.00056 0.00000 -0.00146 -0.00146 2.06717 R6 2.08448 0.00004 0.00000 0.00010 0.00010 2.08458 R7 2.92786 -0.00012 0.00000 -0.00031 -0.00031 2.92755 R8 3.63934 -0.00005 0.00000 -0.00012 -0.00012 3.63922 R9 2.07473 0.00002 0.00000 0.00006 0.00006 2.07478 R10 2.06805 -0.00003 0.00000 -0.00008 -0.00008 2.06797 R11 2.07333 -0.00002 0.00000 -0.00005 -0.00005 2.07328 R12 3.57698 -0.00005 0.00000 -0.00013 -0.00013 3.57685 R13 3.58795 -0.00005 0.00000 -0.00013 -0.00013 3.58782 R14 3.58728 0.00002 0.00000 0.00006 0.00006 3.58734 R15 2.07166 0.00000 0.00000 0.00001 0.00001 2.07167 R16 2.07117 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07094 0.00001 0.00000 0.00003 0.00003 2.07096 R18 2.07259 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R19 2.07194 0.00000 0.00000 0.00001 0.00001 2.07196 R20 2.06921 0.00001 0.00000 0.00002 0.00002 2.06924 R21 2.66189 0.00001 0.00000 0.00003 0.00003 2.66192 R22 2.65818 0.00002 0.00000 0.00004 0.00004 2.65822 R23 2.63678 0.00001 0.00000 0.00002 0.00002 2.63680 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63874 0.00001 0.00000 0.00003 0.00003 2.63877 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63653 0.00001 0.00000 0.00004 0.00004 2.63657 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63961 0.00001 0.00000 0.00003 0.00003 2.63964 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07615 0.00001 0.00000 0.00003 0.00003 2.07617 R33 2.07681 0.00003 0.00000 0.00008 0.00008 2.07690 R34 2.07040 0.00001 0.00000 0.00002 0.00002 2.07042 A1 2.17253 -0.00082 0.00000 -0.00212 -0.00212 2.17041 A2 2.09375 -0.00024 0.00000 -0.00063 -0.00063 2.09312 A3 2.01634 0.00106 0.00000 0.00276 0.00276 2.01910 A4 2.25272 -0.00046 0.00000 -0.00119 -0.00119 2.25153 A5 2.03665 -0.00050 0.00000 -0.00131 -0.00131 2.03534 A6 1.99375 0.00096 0.00000 0.00251 0.00251 1.99625 A7 1.88922 0.00008 0.00000 0.00018 0.00018 1.88940 A8 1.90536 0.00017 0.00000 -0.00007 -0.00007 1.90528 A9 2.03425 -0.00023 0.00000 -0.00014 -0.00014 2.03411 A10 1.84732 0.00063 0.00000 0.00015 0.00015 1.84747 A11 1.86777 -0.00084 0.00000 -0.00084 -0.00084 1.86693 A12 1.91057 0.00026 0.00000 0.00073 0.00073 1.91130 A13 1.93205 0.00004 0.00000 0.00011 0.00011 1.93216 A14 1.95316 -0.00010 0.00000 -0.00025 -0.00025 1.95290 A15 1.94467 0.00000 0.00000 -0.00001 -0.00001 1.94466 A16 1.87907 0.00003 0.00000 0.00007 0.00007 1.87915 A17 1.86976 -0.00001 0.00000 -0.00001 -0.00001 1.86974 A18 1.88164 0.00004 0.00000 0.00010 0.00010 1.88174 A19 1.91135 0.00017 0.00000 0.00044 0.00044 1.91179 A20 1.98034 -0.00011 0.00000 -0.00029 -0.00029 1.98004 A21 1.87381 -0.00005 0.00000 -0.00013 -0.00013 1.87368 A22 1.90418 0.00009 0.00000 0.00024 0.00024 1.90442 A23 1.92521 -0.00003 0.00000 -0.00007 -0.00007 1.92514 A24 1.86829 -0.00008 0.00000 -0.00021 -0.00021 1.86808 A25 1.94299 -0.00004 0.00000 -0.00010 -0.00010 1.94289 A26 1.91820 -0.00001 0.00000 -0.00003 -0.00003 1.91817 A27 1.96427 0.00001 0.00000 0.00002 0.00002 1.96429 A28 1.88204 0.00001 0.00000 0.00003 0.00003 1.88207 A29 1.87999 0.00000 0.00000 -0.00001 -0.00001 1.87998 A30 1.87310 0.00004 0.00000 0.00009 0.00009 1.87319 A31 1.90979 -0.00001 0.00000 -0.00002 -0.00002 1.90977 A32 1.96171 -0.00003 0.00000 -0.00007 -0.00007 1.96165 A33 1.95957 0.00000 0.00000 0.00000 0.00000 1.95957 A34 1.87468 0.00000 0.00000 -0.00001 -0.00001 1.87467 A35 1.87444 0.00003 0.00000 0.00008 0.00008 1.87452 A36 1.87971 0.00001 0.00000 0.00003 0.00003 1.87974 A37 2.10106 0.00000 0.00000 0.00001 0.00000 2.10106 A38 2.13660 0.00001 0.00000 0.00002 0.00002 2.13661 A39 2.04519 0.00000 0.00000 0.00000 0.00000 2.04518 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09189 0.00000 0.00000 0.00001 0.00001 2.09190 A42 2.06822 0.00000 0.00000 -0.00001 -0.00001 2.06821 A43 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A50 2.09556 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12190 0.00000 0.00000 0.00000 0.00000 2.12190 A53 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A54 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 A55 1.94517 -0.00018 0.00000 -0.00046 -0.00046 1.94470 A56 1.94473 -0.00013 0.00000 -0.00033 -0.00033 1.94440 A57 1.94538 0.00016 0.00000 0.00042 0.00042 1.94580 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88417 0.00002 0.00000 0.00006 0.00006 1.88423 A60 1.88260 0.00001 0.00000 0.00002 0.00002 1.88262 D1 3.12413 -0.00040 0.00000 0.00004 0.00004 3.12417 D2 -0.03065 0.00042 0.00000 0.00002 0.00002 -0.03063 D3 0.02017 -0.00045 0.00000 -0.00008 -0.00008 0.02009 D4 -3.13461 0.00038 0.00000 -0.00010 -0.00010 -3.13470 D5 2.16700 -0.00005 0.00000 -0.00014 -0.00014 2.16685 D6 -2.04349 -0.00010 0.00000 -0.00027 -0.00027 -2.04376 D7 0.06060 -0.00007 0.00000 -0.00018 -0.00018 0.06042 D8 -1.01073 -0.00003 0.00000 -0.00009 -0.00009 -1.01082 D9 1.06197 -0.00008 0.00000 -0.00022 -0.00022 1.06176 D10 -3.11712 -0.00005 0.00000 -0.00013 -0.00013 -3.11726 D11 -1.39626 0.00162 0.00000 0.00000 0.00000 -1.39626 D12 2.88386 0.00075 0.00000 -0.00024 -0.00024 2.88362 D13 0.70877 0.00043 0.00000 -0.00106 -0.00106 0.70772 D14 1.75824 0.00082 0.00000 0.00004 0.00004 1.75829 D15 -0.24482 -0.00005 0.00000 -0.00020 -0.00020 -0.24501 D16 -2.41990 -0.00037 0.00000 -0.00101 -0.00101 -2.42092 D17 0.97259 0.00016 0.00000 -0.00003 -0.00003 0.97255 D18 3.06877 0.00016 0.00000 -0.00003 -0.00003 3.06874 D19 -1.10622 0.00014 0.00000 -0.00009 -0.00009 -1.10631 D20 -1.05736 -0.00035 0.00000 -0.00029 -0.00029 -1.05765 D21 1.03882 -0.00035 0.00000 -0.00029 -0.00029 1.03853 D22 -3.13617 -0.00037 0.00000 -0.00034 -0.00034 -3.13651 D23 -3.06485 0.00018 0.00000 0.00026 0.00026 -3.06459 D24 -0.96867 0.00018 0.00000 0.00026 0.00026 -0.96841 D25 1.13953 0.00016 0.00000 0.00021 0.00021 1.13974 D26 1.04721 0.00033 0.00000 0.00033 0.00033 1.04753 D27 -1.08490 0.00017 0.00000 -0.00010 -0.00010 -1.08500 D28 3.13762 0.00037 0.00000 0.00041 0.00041 3.13803 D29 -3.11957 -0.00036 0.00000 -0.00018 -0.00018 -3.11975 D30 1.03151 -0.00053 0.00000 -0.00061 -0.00061 1.03090 D31 -1.02916 -0.00033 0.00000 -0.00009 -0.00009 -1.02925 D32 -1.12522 0.00005 0.00000 -0.00008 -0.00008 -1.12531 D33 3.02585 -0.00011 0.00000 -0.00051 -0.00051 3.02534 D34 0.96519 0.00009 0.00000 0.00000 0.00000 0.96519 D35 -3.05384 -0.00010 0.00000 -0.00027 -0.00027 -3.05411 D36 -0.96982 -0.00012 0.00000 -0.00031 -0.00031 -0.97013 D37 1.11667 -0.00008 0.00000 -0.00020 -0.00020 1.11647 D38 -0.87680 -0.00007 0.00000 -0.00019 -0.00019 -0.87699 D39 1.20722 -0.00009 0.00000 -0.00023 -0.00023 1.20699 D40 -2.98948 -0.00005 0.00000 -0.00012 -0.00012 -2.98960 D41 1.17076 -0.00013 0.00000 -0.00034 -0.00034 1.17042 D42 -3.02841 -0.00015 0.00000 -0.00038 -0.00038 -3.02879 D43 -0.94192 -0.00010 0.00000 -0.00027 -0.00027 -0.94219 D44 -2.93586 0.00020 0.00000 0.00052 0.00052 -2.93534 D45 -0.85471 0.00017 0.00000 0.00045 0.00045 -0.85426 D46 1.26782 0.00017 0.00000 0.00044 0.00044 1.26826 D47 1.21123 -0.00001 0.00000 -0.00001 -0.00001 1.21122 D48 -2.99080 -0.00003 0.00000 -0.00009 -0.00009 -2.99088 D49 -0.86826 -0.00004 0.00000 -0.00010 -0.00010 -0.86836 D50 -0.87201 0.00002 0.00000 0.00006 0.00006 -0.87195 D51 1.20915 -0.00001 0.00000 -0.00001 -0.00001 1.20913 D52 -2.95150 -0.00001 0.00000 -0.00002 -0.00002 -2.95153 D53 1.25473 -0.00004 0.00000 -0.00012 -0.00012 1.25461 D54 -1.85772 -0.00036 0.00000 -0.00094 -0.00094 -1.85866 D55 -2.94692 0.00011 0.00000 0.00030 0.00030 -2.94662 D56 0.22382 -0.00020 0.00000 -0.00053 -0.00053 0.22329 D57 -0.87728 0.00016 0.00000 0.00042 0.00042 -0.87686 D58 2.29346 -0.00016 0.00000 -0.00040 -0.00040 2.29305 D59 -3.11288 -0.00027 0.00000 -0.00071 -0.00071 -3.11359 D60 0.02871 -0.00018 0.00000 -0.00047 -0.00047 0.02824 D61 0.00106 0.00003 0.00000 0.00007 0.00007 0.00113 D62 -3.14054 0.00012 0.00000 0.00031 0.00031 -3.14023 D63 3.11413 0.00028 0.00000 0.00074 0.00074 3.11487 D64 -0.03204 0.00025 0.00000 0.00065 0.00065 -0.03139 D65 0.00080 -0.00003 0.00000 -0.00007 -0.00007 0.00074 D66 3.13782 -0.00006 0.00000 -0.00015 -0.00015 3.13767 D67 -0.00025 -0.00004 0.00000 -0.00011 -0.00011 -0.00036 D68 -3.13990 -0.00002 0.00000 -0.00005 -0.00005 -3.13995 D69 3.14135 -0.00013 0.00000 -0.00035 -0.00035 3.14100 D70 0.00170 -0.00011 0.00000 -0.00029 -0.00029 0.00141 D71 -0.00243 0.00005 0.00000 0.00014 0.00014 -0.00229 D72 3.14148 0.00003 0.00000 0.00007 0.00007 3.14156 D73 3.13722 0.00003 0.00000 0.00008 0.00008 3.13730 D74 -0.00205 0.00000 0.00000 0.00001 0.00001 -0.00204 D75 0.00425 -0.00005 0.00000 -0.00013 -0.00013 0.00412 D76 -3.13702 -0.00003 0.00000 -0.00007 -0.00007 -3.13709 D77 -3.13966 -0.00003 0.00000 -0.00007 -0.00007 -3.13973 D78 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D79 -0.00347 0.00004 0.00000 0.00010 0.00010 -0.00338 D80 -3.14054 0.00007 0.00000 0.00018 0.00018 -3.14036 D81 3.13780 0.00001 0.00000 0.00004 0.00004 3.13783 D82 0.00073 0.00005 0.00000 0.00012 0.00012 0.00085 Item Value Threshold Converged? Maximum Force 0.019256 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.031226 0.001800 NO RMS Displacement 0.008422 0.001200 NO Predicted change in Energy=-2.345711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332762 0.684380 0.313853 2 6 0 0.446136 -0.177389 0.958626 3 6 0 1.522813 0.096878 1.994083 4 1 0 2.438432 0.411614 1.465466 5 6 0 1.883896 -1.225973 2.714973 6 1 0 2.185668 -1.993279 1.989975 7 1 0 2.709147 -1.093632 3.421360 8 1 0 1.026943 -1.626082 3.271065 9 14 0 1.133279 1.456192 3.301448 10 6 0 -0.410659 0.967931 4.281499 11 1 0 -0.710835 1.762722 4.974342 12 1 0 -1.246236 0.787192 3.595692 13 1 0 -0.264950 0.052872 4.866688 14 6 0 0.871300 3.178146 2.545868 15 1 0 0.865374 3.929795 3.344532 16 1 0 1.667722 3.451783 1.843731 17 1 0 -0.082804 3.257446 2.014449 18 6 0 2.635132 1.578228 4.456108 19 6 0 3.838948 2.150948 4.001071 20 6 0 4.968909 2.224128 4.816419 21 6 0 4.923100 1.722500 6.118780 22 6 0 3.742449 1.152712 6.596300 23 6 0 2.616883 1.081805 5.772146 24 1 0 1.708168 0.634154 6.167900 25 1 0 3.696747 0.763466 7.610550 26 1 0 5.801359 1.777648 6.757041 27 1 0 5.883707 2.673453 4.437527 28 1 0 3.901181 2.549965 2.989892 29 6 0 -1.357976 0.296072 -0.714319 30 1 0 -2.355210 0.673134 -0.448973 31 1 0 -1.117308 0.718239 -1.700096 32 1 0 -1.425959 -0.792105 -0.822183 33 1 0 -0.225607 1.752849 0.493298 34 1 0 0.296886 -1.237163 0.732301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571281 1.518758 0.000000 4 H 3.013325 2.138470 1.103110 0.000000 5 C 3.785287 2.500287 1.549192 2.133182 0.000000 6 H 4.040016 2.717923 2.192750 2.474371 1.097929 7 H 4.697993 3.467820 2.204954 2.482856 1.094320 8 H 3.991508 2.789879 2.201174 3.066708 1.097131 9 Si 3.416240 2.937613 1.925793 2.483022 2.846294 10 C 3.978528 3.617643 3.119186 4.044361 3.540085 11 H 4.798533 4.607449 4.079971 4.904649 4.557376 12 H 3.408149 3.278515 3.272510 4.272669 3.824425 13 H 4.596924 3.978896 3.383769 4.359505 3.298918 14 C 3.556758 3.736271 3.197366 3.358106 4.522191 15 H 4.599267 4.768361 4.116696 4.287540 5.292983 16 H 3.741789 3.930214 3.361398 3.159068 4.763108 17 H 3.094378 3.632167 3.545083 3.841455 4.945674 18 C 5.173551 4.484002 3.081107 3.216150 3.385181 19 C 5.757566 5.117499 3.689402 3.378761 4.108512 20 C 7.124018 6.411344 4.936229 4.573556 5.082970 21 C 7.899301 7.090838 5.587283 5.435562 5.432878 22 C 7.503054 6.664699 5.217468 5.345573 4.917018 23 C 6.217018 5.428414 4.054729 4.362166 3.899925 24 H 6.199821 5.421057 4.212335 4.764000 3.926023 25 H 8.335765 7.463228 6.059293 6.282453 5.586678 26 H 8.963110 8.131555 6.619419 6.416860 6.380170 27 H 7.720465 7.056715 5.623749 5.081239 5.845614 28 H 5.344891 4.847870 3.558919 3.006004 4.289840 29 C 1.502991 2.505540 3.959048 4.379214 4.958467 30 H 2.161556 3.248425 4.619486 5.168410 5.620247 31 H 2.161632 3.211746 4.582934 4.770544 5.681551 32 H 2.160015 2.655917 4.173356 4.649278 4.863625 33 H 1.088718 2.096089 2.837528 3.137057 4.273081 34 H 2.064917 1.093900 2.207862 2.800395 2.539628 6 7 8 9 10 6 H 0.000000 7 H 1.769819 0.000000 8 H 1.765976 1.770848 0.000000 9 Si 3.837491 2.999891 3.084258 0.000000 10 C 4.556398 3.837066 3.133142 1.892787 0.000000 11 H 5.603902 4.718770 4.171932 2.508643 1.096280 12 H 4.699715 4.383258 3.331159 2.489224 1.095987 13 H 4.297411 3.499814 2.652147 2.524743 1.095907 14 C 5.364720 4.732046 4.861147 1.898594 3.088832 15 H 6.217781 5.351655 5.558712 2.488441 3.358394 16 H 5.471596 4.922832 5.313436 2.528429 4.053629 17 H 5.719850 5.357823 5.163282 2.525815 3.238655 18 C 4.363427 2.866186 3.776004 1.898340 3.111237 19 C 4.894125 3.484223 4.765107 2.879723 4.420105 20 C 5.789796 4.249735 5.722878 4.194868 5.550128 21 C 6.192543 4.484224 5.873885 4.729802 5.691570 22 C 5.791291 4.024179 5.113987 4.213777 4.758231 23 C 4.893557 3.204252 4.014469 2.906130 3.376537 24 H 4.958474 3.395686 3.736895 3.036904 2.856456 25 H 6.440021 4.687588 5.627515 5.061580 5.291046 26 H 7.072342 5.378921 6.821470 5.816822 6.735957 27 H 6.437732 5.030045 6.590508 5.033782 6.523204 28 H 4.958214 3.857837 5.077369 2.992438 4.771063 29 C 5.011162 5.964612 5.026510 4.866067 5.129035 30 H 5.803257 6.614276 5.528475 5.181543 5.123041 31 H 5.646114 6.644844 5.899670 5.534001 6.028365 32 H 4.732325 5.932763 4.844267 5.348726 5.493280 33 H 4.699762 5.028795 4.549950 3.133733 3.873088 34 H 2.391851 3.615334 2.670125 3.815001 4.237908 11 12 13 14 15 11 H 0.000000 12 H 1.771719 0.000000 13 H 1.770308 1.765667 0.000000 14 C 3.225533 3.361957 4.055196 0.000000 15 H 3.136387 3.794461 4.315684 1.096756 0.000000 16 H 4.279157 4.319788 4.942276 1.096432 1.767671 17 H 3.374847 3.155323 4.293920 1.094992 1.766413 18 C 3.390885 4.053526 3.302388 3.052844 3.146031 19 C 4.668887 5.280461 4.689690 3.461169 3.526681 20 C 5.700643 6.494844 5.666583 4.780790 4.681319 21 C 5.749138 6.730638 5.592071 5.594792 5.388297 22 C 4.778556 5.833030 4.501161 5.362078 5.154003 23 C 3.489104 4.443809 3.191162 4.224994 4.131845 24 H 2.924008 3.920227 2.433975 4.504593 4.420742 25 H 5.232101 6.368102 4.871217 6.282104 6.020068 26 H 6.751807 7.787408 6.583949 6.633314 6.375021 27 H 6.678741 7.423123 6.697581 5.381200 5.287409 28 H 5.082173 5.474511 5.207157 3.126012 3.353479 29 C 5.910221 4.339341 5.692231 4.889257 5.884003 30 H 5.770919 4.195491 5.745448 5.065029 5.947157 31 H 6.767887 5.297807 6.655215 5.294706 6.300269 32 H 6.374813 4.695115 5.867298 5.690699 6.701347 33 H 4.507249 3.405734 4.692336 2.729051 3.749516 34 H 5.292421 3.831220 4.367265 4.807695 5.817592 16 17 18 19 20 16 H 0.000000 17 H 1.769535 0.000000 18 C 3.357171 4.021026 0.000000 19 C 3.325735 4.533337 1.408630 0.000000 20 C 4.608887 5.868440 2.448168 1.395335 0.000000 21 C 5.644816 6.652869 2.831977 2.417363 1.396379 22 C 5.672489 6.328967 2.446965 2.782265 2.412491 23 C 4.685098 5.112926 1.406672 2.402752 2.783944 24 H 5.161309 5.228805 2.163509 3.396474 3.871298 25 H 6.678337 7.198700 3.426568 3.869582 3.399867 26 H 6.635532 7.700996 3.919062 3.403788 2.158316 27 H 5.010798 6.466189 3.428279 2.155120 1.087339 28 H 2.667452 4.162229 2.167242 1.088839 2.140657 29 C 5.065272 4.223976 6.657488 7.258339 8.621829 30 H 5.400126 4.232132 7.055673 7.768810 9.152740 31 H 5.271373 4.616884 7.260801 7.688982 9.042937 32 H 5.889699 5.123418 7.069038 7.722991 9.043552 33 H 2.880060 2.144320 4.890622 5.383639 6.774546 34 H 5.010058 4.689305 5.221164 5.891549 7.105516 21 22 23 24 25 21 C 0.000000 22 C 1.395213 0.000000 23 C 2.418530 1.396839 0.000000 24 H 3.394510 2.142599 1.087555 0.000000 25 H 2.156169 1.087338 2.155731 2.460164 0.000000 26 H 1.087086 2.157658 3.405158 4.290557 2.487254 27 H 2.157240 3.399696 3.871264 4.958634 4.301036 28 H 3.393959 3.870877 3.397918 4.310379 4.958210 29 C 9.390306 8.955072 7.647947 7.541914 9.750493 30 H 9.859531 9.329915 7.974398 7.765021 10.079198 31 H 9.931259 9.624770 8.361265 8.360368 10.481665 32 H 9.737082 9.248170 7.958723 7.792189 9.988638 33 H 7.626019 7.304264 6.032933 6.098530 8.186514 34 H 7.692569 7.209014 6.013321 5.919398 7.929179 26 27 28 29 30 26 H 0.000000 27 H 2.487848 0.000000 28 H 4.289354 2.457907 0.000000 29 C 10.453341 9.199751 6.816153 0.000000 30 H 10.939661 9.785648 7.381782 1.098663 0.000000 31 H 10.977862 9.513543 7.108899 1.099047 1.760609 32 H 10.783431 9.649137 7.353895 1.095621 1.774745 33 H 8.692491 7.329951 4.888636 2.205174 2.566878 34 H 8.699758 7.761068 5.694734 2.679941 3.475378 31 32 33 34 31 H 0.000000 32 H 1.774017 0.000000 33 H 2.583897 3.106143 0.000000 34 H 3.426383 2.362772 3.044715 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2610439 0.3036633 0.2992022 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8331696642 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000947 -0.000565 -0.000685 Rot= 1.000000 0.000070 0.000012 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937091941 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004486527 0.006777590 -0.006428505 2 6 0.003530029 -0.006308273 0.007310856 3 6 0.001712252 -0.003216730 -0.000467009 4 1 -0.000636381 0.002246683 0.000240769 5 6 0.000253658 0.000144713 0.000100171 6 1 -0.000033946 -0.000000338 0.000001272 7 1 0.000010412 -0.000029969 0.000017760 8 1 -0.000005725 0.000004789 0.000021766 9 14 -0.000352338 0.000315419 -0.000046151 10 6 0.000024977 -0.000045223 -0.000002746 11 1 0.000089785 -0.000062345 0.000106664 12 1 -0.000082991 0.000184047 0.000032379 13 1 -0.000027148 -0.000063297 -0.000102066 14 6 0.000113105 0.000035055 0.000016526 15 1 0.000117947 0.000019101 -0.000009956 16 1 -0.000030425 -0.000043409 -0.000044513 17 1 -0.000026311 0.000071622 0.000061467 18 6 0.000399165 -0.000926084 -0.000398632 19 6 -0.000023847 0.000047789 0.000022099 20 6 -0.000023911 0.000049277 0.000024670 21 6 -0.000062412 0.000167638 0.000064566 22 6 -0.000009110 0.000023954 0.000006983 23 6 -0.000148733 0.000435771 0.000152832 24 1 0.000012893 -0.000046155 -0.000015262 25 1 0.000012340 -0.000046116 -0.000015006 26 1 -0.000011533 0.000027320 0.000013105 27 1 0.000024944 -0.000077547 -0.000026072 28 1 -0.000025396 0.000080796 0.000034446 29 6 -0.000501369 0.000329428 -0.000403739 30 1 -0.000031907 -0.000078442 -0.000032144 31 1 -0.000092482 0.000039034 0.000012131 32 1 0.000077620 0.000005709 -0.000020214 33 1 -0.000224661 0.000344216 -0.000224621 34 1 0.000458024 -0.000406025 -0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007310856 RMS 0.001518419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011330724 RMS 0.000887676 Search for a local minimum. Step number 31 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00866715 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01133 0.00000 0.05000 0.05000 2.56061 R2 2.84024 0.00060 0.00000 0.00266 0.00266 2.84291 R3 2.05738 0.00028 0.00000 0.00122 0.00122 2.05860 R4 2.87004 0.00063 0.00000 0.00280 0.00280 2.87284 R5 2.06717 0.00033 0.00000 0.00147 0.00147 2.06864 R6 2.08458 0.00000 0.00000 -0.00002 -0.00002 2.08456 R7 2.92755 0.00002 0.00000 0.00009 0.00009 2.92764 R8 3.63922 0.00002 0.00000 0.00010 0.00010 3.63932 R9 2.07478 -0.00001 0.00000 -0.00005 -0.00005 2.07473 R10 2.06797 0.00002 0.00000 0.00007 0.00007 2.06804 R11 2.07328 0.00002 0.00000 0.00007 0.00007 2.07335 R12 3.57685 0.00001 0.00000 0.00004 0.00004 3.57689 R13 3.58782 0.00004 0.00000 0.00019 0.00019 3.58801 R14 3.58734 0.00001 0.00000 0.00007 0.00007 3.58741 R15 2.07167 0.00000 0.00000 0.00000 0.00000 2.07167 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07117 R17 2.07096 -0.00001 0.00000 -0.00003 -0.00003 2.07093 R18 2.07257 0.00000 0.00000 0.00002 0.00002 2.07258 R19 2.07196 0.00000 0.00000 -0.00001 -0.00001 2.07194 R20 2.06924 0.00000 0.00000 -0.00001 -0.00001 2.06923 R21 2.66192 -0.00001 0.00000 -0.00003 -0.00003 2.66189 R22 2.65822 -0.00001 0.00000 -0.00004 -0.00004 2.65819 R23 2.63680 0.00000 0.00000 -0.00002 -0.00002 2.63678 R24 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R25 2.63877 0.00000 0.00000 -0.00002 -0.00002 2.63875 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63657 -0.00001 0.00000 -0.00003 -0.00003 2.63654 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63964 0.00000 0.00000 -0.00002 -0.00002 2.63962 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07617 0.00000 0.00000 -0.00002 -0.00002 2.07615 R33 2.07690 -0.00002 0.00000 -0.00008 -0.00008 2.07681 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07040 A1 2.17041 0.00048 0.00000 0.00212 0.00212 2.17253 A2 2.09312 0.00015 0.00000 0.00066 0.00066 2.09377 A3 2.01910 -0.00063 0.00000 -0.00277 -0.00277 2.01633 A4 2.25153 0.00029 0.00000 0.00128 0.00128 2.25281 A5 2.03534 0.00030 0.00000 0.00130 0.00130 2.03664 A6 1.99625 -0.00059 0.00000 -0.00257 -0.00257 1.99368 A7 1.88940 -0.00003 0.00000 -0.00017 -0.00017 1.88923 A8 1.90528 0.00033 0.00000 0.00055 0.00055 1.90583 A9 2.03411 -0.00002 0.00000 0.00067 0.00067 2.03478 A10 1.84747 0.00063 0.00000 0.00029 0.00029 1.84776 A11 1.86693 -0.00078 0.00000 -0.00117 -0.00117 1.86576 A12 1.91130 -0.00008 0.00000 -0.00023 -0.00023 1.91107 A13 1.93216 -0.00001 0.00000 -0.00003 -0.00003 1.93213 A14 1.95290 0.00005 0.00000 0.00023 0.00023 1.95314 A15 1.94466 -0.00001 0.00000 -0.00006 -0.00006 1.94459 A16 1.87915 -0.00001 0.00000 -0.00003 -0.00003 1.87911 A17 1.86974 0.00000 0.00000 -0.00001 -0.00001 1.86974 A18 1.88174 -0.00002 0.00000 -0.00010 -0.00010 1.88164 A19 1.91179 0.00014 0.00000 0.00062 0.00062 1.91240 A20 1.98004 -0.00002 0.00000 -0.00007 -0.00007 1.97997 A21 1.87368 -0.00006 0.00000 -0.00028 -0.00028 1.87340 A22 1.90442 0.00005 0.00000 0.00022 0.00022 1.90463 A23 1.92514 0.00000 0.00000 -0.00002 -0.00002 1.92512 A24 1.86808 -0.00011 0.00000 -0.00050 -0.00050 1.86758 A25 1.94289 -0.00002 0.00000 -0.00010 -0.00010 1.94279 A26 1.91817 0.00006 0.00000 0.00027 0.00027 1.91844 A27 1.96429 -0.00002 0.00000 -0.00009 -0.00009 1.96420 A28 1.88207 -0.00003 0.00000 -0.00014 -0.00014 1.88193 A29 1.87998 0.00000 0.00000 0.00001 0.00001 1.87999 A30 1.87319 0.00001 0.00000 0.00005 0.00005 1.87323 A31 1.90977 0.00000 0.00000 -0.00001 -0.00001 1.90976 A32 1.96165 -0.00005 0.00000 -0.00021 -0.00021 1.96143 A33 1.95957 0.00008 0.00000 0.00037 0.00037 1.95994 A34 1.87467 -0.00001 0.00000 -0.00003 -0.00003 1.87464 A35 1.87452 -0.00002 0.00000 -0.00008 -0.00008 1.87444 A36 1.87974 -0.00001 0.00000 -0.00006 -0.00006 1.87968 A37 2.10106 0.00001 0.00000 0.00004 0.00004 2.10110 A38 2.13661 0.00000 0.00000 0.00000 0.00000 2.13662 A39 2.04518 0.00000 0.00000 -0.00001 -0.00001 2.04517 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09190 0.00000 0.00000 0.00001 0.00001 2.09191 A42 2.06821 0.00000 0.00000 -0.00001 -0.00001 2.06820 A43 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08710 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09836 0.00000 0.00000 0.00001 0.00001 2.09836 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A50 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12190 0.00000 0.00000 0.00002 0.00002 2.12192 A53 2.09041 0.00000 0.00000 -0.00001 -0.00001 2.09041 A54 2.07086 0.00000 0.00000 -0.00001 -0.00001 2.07085 A55 1.94470 0.00010 0.00000 0.00045 0.00045 1.94515 A56 1.94440 0.00008 0.00000 0.00035 0.00035 1.94475 A57 1.94580 -0.00009 0.00000 -0.00042 -0.00042 1.94538 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88423 -0.00001 0.00000 -0.00006 -0.00006 1.88417 A60 1.88262 0.00000 0.00000 -0.00002 -0.00002 1.88260 D1 3.12417 -0.00043 0.00000 -0.00007 -0.00007 3.12410 D2 -0.03063 0.00044 0.00000 0.00011 0.00011 -0.03052 D3 0.02009 -0.00047 0.00000 -0.00025 -0.00025 0.01984 D4 -3.13470 0.00040 0.00000 -0.00007 -0.00007 -3.13477 D5 2.16685 -0.00011 0.00000 -0.00047 -0.00047 2.16638 D6 -2.04376 -0.00008 0.00000 -0.00035 -0.00035 -2.04410 D7 0.06042 -0.00009 0.00000 -0.00041 -0.00041 0.06000 D8 -1.01082 -0.00005 0.00000 -0.00023 -0.00024 -1.01105 D9 1.06176 -0.00003 0.00000 -0.00011 -0.00011 1.06164 D10 -3.11726 -0.00004 0.00000 -0.00018 -0.00018 -3.11743 D11 -1.39626 0.00161 0.00000 0.00000 0.00000 -1.39626 D12 2.88362 0.00072 0.00000 -0.00054 -0.00054 2.88309 D13 0.70772 0.00056 0.00000 -0.00121 -0.00121 0.70651 D14 1.75829 0.00076 0.00000 -0.00020 -0.00020 1.75809 D15 -0.24501 -0.00014 0.00000 -0.00074 -0.00074 -0.24575 D16 -2.42092 -0.00030 0.00000 -0.00141 -0.00141 -2.42233 D17 0.97255 0.00008 0.00000 -0.00040 -0.00040 0.97216 D18 3.06874 0.00010 0.00000 -0.00031 -0.00031 3.06843 D19 -1.10631 0.00009 0.00000 -0.00033 -0.00033 -1.10663 D20 -1.05765 -0.00038 0.00000 -0.00062 -0.00062 -1.05827 D21 1.03853 -0.00036 0.00000 -0.00053 -0.00053 1.03800 D22 -3.13651 -0.00037 0.00000 -0.00055 -0.00055 -3.13706 D23 -3.06459 0.00023 0.00000 0.00070 0.00070 -3.06388 D24 -0.96841 0.00025 0.00000 0.00079 0.00079 -0.96761 D25 1.13974 0.00025 0.00000 0.00077 0.00077 1.14051 D26 1.04753 0.00033 0.00000 0.00054 0.00054 1.04807 D27 -1.08500 0.00017 0.00000 -0.00015 -0.00015 -1.08515 D28 3.13803 0.00036 0.00000 0.00070 0.00070 3.13873 D29 -3.11975 -0.00032 0.00000 -0.00014 -0.00014 -3.11989 D30 1.03090 -0.00048 0.00000 -0.00083 -0.00083 1.03007 D31 -1.02925 -0.00029 0.00000 0.00002 0.00002 -1.02923 D32 -1.12531 -0.00004 0.00000 -0.00054 -0.00054 -1.12584 D33 3.02534 -0.00019 0.00000 -0.00122 -0.00122 3.02412 D34 0.96519 0.00000 0.00000 -0.00037 -0.00037 0.96481 D35 -3.05411 -0.00014 0.00000 -0.00062 -0.00062 -3.05473 D36 -0.97013 -0.00015 0.00000 -0.00068 -0.00068 -0.97081 D37 1.11647 -0.00011 0.00000 -0.00050 -0.00050 1.11597 D38 -0.87699 -0.00003 0.00000 -0.00015 -0.00015 -0.87714 D39 1.20699 -0.00005 0.00000 -0.00021 -0.00021 1.20677 D40 -2.98960 -0.00001 0.00000 -0.00003 -0.00003 -2.98963 D41 1.17042 -0.00015 0.00000 -0.00064 -0.00064 1.16977 D42 -3.02879 -0.00016 0.00000 -0.00070 -0.00070 -3.02949 D43 -0.94219 -0.00012 0.00000 -0.00052 -0.00052 -0.94271 D44 -2.93534 0.00020 0.00000 0.00090 0.00090 -2.93444 D45 -0.85426 0.00017 0.00000 0.00073 0.00073 -0.85353 D46 1.26826 0.00017 0.00000 0.00077 0.00077 1.26903 D47 1.21122 0.00000 0.00000 0.00000 0.00000 1.21122 D48 -2.99088 -0.00004 0.00000 -0.00018 -0.00018 -2.99106 D49 -0.86836 -0.00003 0.00000 -0.00014 -0.00014 -0.86850 D50 -0.87195 0.00004 0.00000 0.00019 0.00019 -0.87176 D51 1.20913 0.00000 0.00000 0.00001 0.00001 1.20915 D52 -2.95153 0.00001 0.00000 0.00005 0.00005 -2.95148 D53 1.25461 -0.00001 0.00000 -0.00004 -0.00004 1.25457 D54 -1.85866 -0.00032 0.00000 -0.00140 -0.00140 -1.86006 D55 -2.94662 0.00012 0.00000 0.00053 0.00053 -2.94609 D56 0.22329 -0.00019 0.00000 -0.00083 -0.00083 0.22246 D57 -0.87686 0.00011 0.00000 0.00048 0.00048 -0.87638 D58 2.29305 -0.00020 0.00000 -0.00088 -0.00088 2.29217 D59 -3.11359 -0.00026 0.00000 -0.00117 -0.00117 -3.11476 D60 0.02824 -0.00018 0.00000 -0.00079 -0.00079 0.02745 D61 0.00113 0.00003 0.00000 0.00012 0.00012 0.00125 D62 -3.14023 0.00011 0.00000 0.00050 0.00050 -3.13973 D63 3.11487 0.00027 0.00000 0.00121 0.00121 3.11607 D64 -0.03139 0.00024 0.00000 0.00108 0.00108 -0.03031 D65 0.00074 -0.00003 0.00000 -0.00011 -0.00011 0.00062 D66 3.13767 -0.00005 0.00000 -0.00024 -0.00024 3.13743 D67 -0.00036 -0.00004 0.00000 -0.00018 -0.00018 -0.00054 D68 -3.13995 -0.00002 0.00000 -0.00008 -0.00008 -3.14003 D69 3.14100 -0.00013 0.00000 -0.00055 -0.00055 3.14045 D70 0.00141 -0.00010 0.00000 -0.00046 -0.00046 0.00096 D71 -0.00229 0.00005 0.00000 0.00022 0.00022 -0.00207 D72 3.14156 0.00003 0.00000 0.00012 0.00012 -3.14151 D73 3.13730 0.00003 0.00000 0.00013 0.00013 3.13743 D74 -0.00204 0.00000 0.00000 0.00002 0.00002 -0.00202 D75 0.00412 -0.00005 0.00000 -0.00021 -0.00021 0.00391 D76 -3.13709 -0.00003 0.00000 -0.00011 -0.00011 -3.13720 D77 -3.13973 -0.00002 0.00000 -0.00011 -0.00011 -3.13984 D78 0.00225 0.00000 0.00000 -0.00001 -0.00001 0.00224 D79 -0.00338 0.00004 0.00000 0.00016 0.00016 -0.00322 D80 -3.14036 0.00006 0.00000 0.00029 0.00029 -3.14007 D81 3.13783 0.00001 0.00000 0.00006 0.00006 3.13790 D82 0.00085 0.00004 0.00000 0.00019 0.00019 0.00104 Item Value Threshold Converged? Maximum Force 0.011331 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.031141 0.001800 NO RMS Displacement 0.008673 0.001200 NO Predicted change in Energy=-4.466140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345885 0.692235 0.301147 2 6 0 0.449955 -0.184018 0.960605 3 6 0 1.526328 0.092412 1.997975 4 1 0 2.441874 0.408297 1.469938 5 6 0 1.888704 -1.229168 2.720648 6 1 0 2.191868 -1.996896 1.996717 7 1 0 2.713332 -1.095159 3.427506 8 1 0 1.031855 -1.629723 3.276655 9 14 0 1.135588 1.452846 3.303891 10 6 0 -0.408276 0.965627 4.284613 11 1 0 -0.708149 1.761110 4.976790 12 1 0 -1.244202 0.784408 3.599314 13 1 0 -0.262468 0.051123 4.870617 14 6 0 0.873980 3.174151 2.546452 15 1 0 0.868254 3.926648 3.344328 16 1 0 1.670640 3.446722 1.844179 17 1 0 -0.079972 3.253457 2.014768 18 6 0 2.637420 1.576761 4.458436 19 6 0 3.840944 2.149647 4.002896 20 6 0 4.970426 2.225406 4.818657 21 6 0 4.924352 1.726469 6.122030 22 6 0 3.743994 1.156531 6.600041 23 6 0 2.618920 1.083026 5.775460 24 1 0 1.710335 0.635550 6.171714 25 1 0 3.698102 0.769270 7.615042 26 1 0 5.802210 1.783731 6.760654 27 1 0 5.885039 2.674729 4.439318 28 1 0 3.903235 2.547075 2.991099 29 6 0 -1.370809 0.302972 -0.729012 30 1 0 -2.368877 0.678442 -0.464590 31 1 0 -1.130167 0.725780 -1.714472 32 1 0 -1.437101 -0.785257 -0.837265 33 1 0 -0.242087 1.761918 0.479245 34 1 0 0.304510 -1.245492 0.736016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596958 1.520239 0.000000 4 H 3.036165 2.139626 1.103101 0.000000 5 C 3.813025 2.502017 1.549241 2.133440 0.000000 6 H 4.067748 2.719249 2.192750 2.474864 1.097902 7 H 4.725220 3.469676 2.205190 2.483171 1.094358 8 H 4.017873 2.791551 2.201198 3.066904 1.097168 9 Si 3.433622 2.939456 1.925843 2.482105 2.846147 10 C 3.993324 3.620397 3.119922 4.044301 3.541078 11 H 4.809924 4.610258 4.080537 4.904158 4.558025 12 H 3.419558 3.281890 3.273985 4.273506 3.826440 13 H 4.614979 3.981335 3.384312 4.359547 3.299856 14 C 3.562214 3.737914 3.197420 3.356653 4.522082 15 H 4.603968 4.770188 4.116685 4.285839 5.292706 16 H 3.746268 3.931036 3.360933 3.157037 4.762321 17 H 3.093067 3.634325 3.545798 3.840766 4.946502 18 C 5.192836 4.485551 3.080858 3.214757 3.384335 19 C 5.775511 5.118626 3.689089 3.377214 4.107530 20 C 7.142946 6.412842 4.936367 4.572677 5.082591 21 C 7.920083 7.092990 5.587893 5.435277 5.433264 22 C 7.524543 6.667159 5.218181 5.345402 4.917658 23 C 6.237859 5.430713 4.055178 4.361666 3.900172 24 H 6.220515 5.423643 4.212951 4.763769 3.926684 25 H 8.357800 7.465973 6.060214 6.282572 5.587734 26 H 8.984190 8.133833 6.620185 6.416802 6.380811 27 H 7.738162 7.057905 5.623778 5.080287 5.845078 28 H 5.360158 4.848393 3.558279 3.003977 4.288530 29 C 1.504401 2.531235 3.984243 4.402617 4.987187 30 H 2.163109 3.274268 4.645457 5.192177 5.649045 31 H 2.163086 3.237368 4.608728 4.795909 5.710139 32 H 2.160952 2.674846 4.194138 4.668426 4.890478 33 H 1.089365 2.120683 2.867242 3.165029 4.302412 34 H 2.089715 1.094678 2.208023 2.800355 2.539429 6 7 8 9 10 6 H 0.000000 7 H 1.769806 0.000000 8 H 1.765980 1.770841 0.000000 9 Si 3.837336 2.999480 3.084434 0.000000 10 C 4.557604 3.837435 3.134613 1.892807 0.000000 11 H 5.604778 4.718589 4.173227 2.508583 1.096278 12 H 4.702185 4.384559 3.333552 2.489475 1.096014 13 H 4.298539 3.500273 2.653531 2.524682 1.095891 14 C 5.364584 4.731435 4.861617 1.898695 3.089169 15 H 6.217426 5.350680 5.559191 2.488534 3.358767 16 H 5.470642 4.921667 5.313221 2.528355 4.053818 17 H 5.720820 5.358062 5.164684 2.526188 3.239467 18 C 4.362293 2.864914 3.775709 1.898375 3.111264 19 C 4.892650 3.483009 4.764666 2.879773 4.420084 20 C 5.788917 4.249226 5.722947 4.194919 5.550017 21 C 6.192587 4.484490 5.874668 4.729853 5.691389 22 C 5.791700 4.024593 5.115057 4.213809 4.758046 23 C 4.893587 3.204106 4.015197 2.906148 3.376437 24 H 4.959057 3.395885 3.738069 3.036893 2.856329 25 H 6.440962 4.688424 5.629000 5.061599 5.290809 26 H 7.072680 5.379503 6.822478 5.816877 6.735742 27 H 6.436606 5.029467 6.590408 5.033833 6.523096 28 H 4.956334 3.856447 5.076613 2.992498 4.771089 29 C 5.040998 5.992631 5.055044 4.885544 5.148011 30 H 5.832311 6.642508 5.557833 5.204077 5.146004 31 H 5.676426 6.672948 5.927401 5.553938 6.047121 32 H 4.761191 5.959060 4.871673 5.364420 5.509783 33 H 4.728164 5.058619 4.577297 3.157869 3.891339 34 H 2.390836 3.615127 2.670489 3.816503 4.241421 11 12 13 14 15 11 H 0.000000 12 H 1.771649 0.000000 13 H 1.770300 1.765706 0.000000 14 C 3.225889 3.362452 4.055436 0.000000 15 H 3.136803 3.794886 4.315992 1.096765 0.000000 16 H 4.279390 4.320268 4.942299 1.096426 1.767654 17 H 3.375690 3.156330 4.294662 1.094989 1.766366 18 C 3.390502 4.053751 3.302546 3.052386 3.145338 19 C 4.668370 5.280669 4.689855 3.460305 3.525383 20 C 5.699718 6.494988 5.666867 4.779530 4.679282 21 C 5.747855 6.730723 5.592488 5.593394 5.385939 22 C 4.777241 5.833089 4.501619 5.360910 5.151999 23 C 3.488131 4.443927 3.191545 4.224229 4.130547 24 H 2.922976 3.920291 2.434411 4.504055 4.419789 25 H 5.230599 6.368098 4.871727 6.280902 6.017979 26 H 6.750367 7.787467 6.584413 6.631759 6.372386 27 H 6.677851 7.423274 6.697848 5.379877 5.285304 28 H 5.081887 5.474763 5.207249 3.125272 3.352477 29 C 5.926337 4.356859 5.713816 4.900144 5.893771 30 H 5.791270 4.217990 5.770174 5.080458 5.961352 31 H 6.784025 5.315333 6.676186 5.307221 6.311157 32 H 6.388943 4.710020 5.887207 5.698029 6.708385 33 H 4.521629 3.419735 4.712895 2.741049 3.758672 34 H 5.296159 3.836337 4.370080 4.809908 5.819977 16 17 18 19 20 16 H 0.000000 17 H 1.769490 0.000000 18 C 3.356450 4.020826 0.000000 19 C 3.324557 4.532618 1.408612 0.000000 20 C 4.607355 5.867299 2.448146 1.395326 0.000000 21 C 5.643219 6.651658 2.831964 2.417351 1.396367 22 C 5.671154 6.328076 2.446951 2.782237 2.412459 23 C 4.684150 5.112494 1.406652 2.402709 2.783897 24 H 5.160603 5.228655 2.163489 3.396434 3.871253 25 H 6.676991 7.197784 3.426551 3.869554 3.399839 26 H 6.633787 7.699584 3.919049 3.403776 2.158308 27 H 5.009179 6.464884 3.428255 2.155110 1.087339 28 H 2.666322 4.161506 2.167228 1.088835 2.140639 29 C 5.074927 4.230833 6.678178 7.277605 8.641970 30 H 5.414008 4.244644 7.078571 7.790042 9.174484 31 H 5.283185 4.625936 7.281735 7.708932 9.063547 32 H 5.895578 5.127094 7.086980 7.739417 9.061453 33 H 2.891389 2.146812 4.915262 5.407179 6.798206 34 H 5.011108 4.692928 5.221493 5.891166 7.105340 21 22 23 24 25 21 C 0.000000 22 C 1.395195 0.000000 23 C 2.418501 1.396828 0.000000 24 H 3.394478 2.142581 1.087556 0.000000 25 H 2.156155 1.087338 2.155722 2.460142 0.000000 26 H 1.087085 2.157645 3.405134 4.290527 2.487244 27 H 2.157228 3.399665 3.871218 4.958589 4.301010 28 H 3.393936 3.870844 3.397878 4.310342 4.958177 29 C 9.412342 8.978018 7.670371 7.564660 9.774177 30 H 9.882971 9.354398 7.998752 7.789887 10.104303 31 H 9.953359 9.647493 8.383458 8.382632 10.504947 32 H 9.757491 9.269725 7.979343 7.813503 10.011411 33 H 7.650776 7.329357 6.057734 6.122487 8.211579 34 H 7.693156 7.210171 6.014523 5.921273 7.930746 26 27 28 29 30 26 H 0.000000 27 H 2.487838 0.000000 28 H 4.289329 2.457881 0.000000 29 C 10.475684 9.218688 6.833064 0.000000 30 H 10.963233 9.806151 7.400876 1.098652 0.000000 31 H 11.000221 9.533134 7.127036 1.099002 1.760355 32 H 10.804429 9.665793 7.367495 1.095607 1.774685 33 H 8.717230 7.352351 4.910150 2.205090 2.566706 34 H 8.700412 7.760469 5.693837 2.711225 3.505705 31 32 33 34 31 H 0.000000 32 H 1.773960 0.000000 33 H 2.583537 3.106341 0.000000 34 H 3.456747 2.391701 3.067444 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602033 0.3026781 0.2982347 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7260113100 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000576 -0.000119 0.000810 Rot= 1.000000 -0.000047 -0.000013 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936877329 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011409566 -0.011082462 0.006930234 2 6 -0.012391616 0.011649915 -0.006016138 3 6 0.000687778 -0.002690640 -0.001361507 4 1 -0.000617648 0.002249602 0.000196184 5 6 0.000009836 0.000020754 -0.000071372 6 1 -0.000013226 -0.000030228 -0.000008305 7 1 -0.000008377 0.000054660 -0.000049127 8 1 0.000019686 0.000028919 0.000005461 9 14 -0.000531920 0.000454797 -0.000104930 10 6 0.000008829 -0.000053630 -0.000025085 11 1 0.000110137 -0.000057941 0.000118011 12 1 -0.000020141 0.000177143 0.000007094 13 1 -0.000031638 -0.000074532 -0.000085159 14 6 0.000121481 -0.000011091 -0.000015259 15 1 0.000122270 0.000000507 -0.000006914 16 1 -0.000026486 -0.000035383 -0.000048509 17 1 -0.000034695 0.000004099 0.000046705 18 6 0.000371849 -0.000894270 -0.000382303 19 6 -0.000015976 0.000051233 0.000010075 20 6 -0.000016284 0.000058878 0.000019680 21 6 -0.000042812 0.000147991 0.000060759 22 6 -0.000013451 0.000025410 0.000021423 23 6 -0.000156960 0.000410932 0.000161265 24 1 0.000014266 -0.000051728 -0.000017627 25 1 0.000010543 -0.000042083 -0.000013314 26 1 -0.000010800 0.000026340 0.000012421 27 1 0.000022913 -0.000071630 -0.000024101 28 1 -0.000020734 0.000067014 0.000026596 29 6 0.000791506 -0.000565833 0.000755520 30 1 0.000022531 -0.000017844 0.000145109 31 1 0.000061007 0.000096713 0.000017626 32 1 -0.000000672 0.000002551 -0.000100381 33 1 0.000449300 -0.000576501 0.000311786 34 1 -0.000280062 0.000728337 -0.000515914 ------------------------------------------------------------------- Cartesian Forces: Max 0.012391616 RMS 0.002517777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019261078 RMS 0.001478894 Search for a local minimum. Step number 32 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00842731 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01926 0.00000 -0.05000 -0.05000 2.51061 R2 2.84291 -0.00103 0.00000 -0.00267 -0.00267 2.84024 R3 2.05860 -0.00047 0.00000 -0.00123 -0.00123 2.05737 R4 2.87284 -0.00113 0.00000 -0.00292 -0.00292 2.86991 R5 2.06864 -0.00056 0.00000 -0.00146 -0.00146 2.06718 R6 2.08456 0.00004 0.00000 0.00009 0.00009 2.08465 R7 2.92764 -0.00011 0.00000 -0.00030 -0.00030 2.92734 R8 3.63932 -0.00005 0.00000 -0.00012 -0.00012 3.63920 R9 2.07473 0.00002 0.00000 0.00006 0.00006 2.07479 R10 2.06804 -0.00003 0.00000 -0.00008 -0.00008 2.06796 R11 2.07335 -0.00002 0.00000 -0.00005 -0.00005 2.07329 R12 3.57689 -0.00005 0.00000 -0.00012 -0.00012 3.57676 R13 3.58801 -0.00005 0.00000 -0.00013 -0.00013 3.58788 R14 3.58741 0.00002 0.00000 0.00005 0.00005 3.58746 R15 2.07167 0.00000 0.00000 0.00001 0.00001 2.07168 R16 2.07117 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07093 0.00001 0.00000 0.00003 0.00003 2.07096 R18 2.07258 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R19 2.07194 0.00000 0.00000 0.00001 0.00001 2.07196 R20 2.06923 0.00001 0.00000 0.00002 0.00002 2.06925 R21 2.66189 0.00001 0.00000 0.00003 0.00003 2.66192 R22 2.65819 0.00001 0.00000 0.00003 0.00003 2.65822 R23 2.63678 0.00000 0.00000 0.00001 0.00001 2.63680 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63875 0.00001 0.00000 0.00002 0.00002 2.63877 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63654 0.00001 0.00000 0.00003 0.00003 2.63656 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63962 0.00001 0.00000 0.00002 0.00002 2.63964 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07615 0.00001 0.00000 0.00003 0.00003 2.07618 R33 2.07681 0.00003 0.00000 0.00008 0.00008 2.07690 R34 2.07040 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17253 -0.00082 0.00000 -0.00212 -0.00212 2.17041 A2 2.09377 -0.00024 0.00000 -0.00063 -0.00063 2.09314 A3 2.01633 0.00106 0.00000 0.00276 0.00276 2.01909 A4 2.25281 -0.00046 0.00000 -0.00120 -0.00120 2.25161 A5 2.03664 -0.00050 0.00000 -0.00131 -0.00131 2.03533 A6 1.99368 0.00096 0.00000 0.00251 0.00251 1.99619 A7 1.88923 0.00008 0.00000 0.00017 0.00017 1.88939 A8 1.90583 0.00016 0.00000 -0.00010 -0.00010 1.90574 A9 2.03478 -0.00024 0.00000 -0.00017 -0.00017 2.03460 A10 1.84776 0.00060 0.00000 0.00013 0.00013 1.84789 A11 1.86576 -0.00079 0.00000 -0.00073 -0.00073 1.86503 A12 1.91107 0.00025 0.00000 0.00071 0.00071 1.91178 A13 1.93213 0.00004 0.00000 0.00011 0.00011 1.93224 A14 1.95314 -0.00010 0.00000 -0.00025 -0.00025 1.95288 A15 1.94459 0.00000 0.00000 -0.00001 -0.00001 1.94459 A16 1.87911 0.00003 0.00000 0.00007 0.00007 1.87919 A17 1.86974 0.00000 0.00000 -0.00001 -0.00001 1.86973 A18 1.88164 0.00004 0.00000 0.00010 0.00010 1.88173 A19 1.91240 0.00014 0.00000 0.00037 0.00037 1.91277 A20 1.97997 -0.00010 0.00000 -0.00027 -0.00027 1.97970 A21 1.87340 -0.00004 0.00000 -0.00010 -0.00010 1.87330 A22 1.90463 0.00008 0.00000 0.00021 0.00021 1.90485 A23 1.92512 -0.00003 0.00000 -0.00008 -0.00008 1.92505 A24 1.86758 -0.00006 0.00000 -0.00016 -0.00016 1.86741 A25 1.94279 -0.00003 0.00000 -0.00008 -0.00008 1.94271 A26 1.91844 -0.00002 0.00000 -0.00004 -0.00004 1.91840 A27 1.96420 0.00001 0.00000 0.00002 0.00002 1.96422 A28 1.88193 0.00002 0.00000 0.00005 0.00005 1.88197 A29 1.87999 0.00000 0.00000 -0.00001 -0.00001 1.87998 A30 1.87323 0.00003 0.00000 0.00008 0.00008 1.87331 A31 1.90976 -0.00001 0.00000 -0.00002 -0.00002 1.90974 A32 1.96143 -0.00002 0.00000 -0.00006 -0.00006 1.96138 A33 1.95994 -0.00001 0.00000 -0.00002 -0.00002 1.95993 A34 1.87464 0.00000 0.00000 -0.00001 -0.00001 1.87463 A35 1.87444 0.00003 0.00000 0.00008 0.00008 1.87452 A36 1.87968 0.00001 0.00000 0.00003 0.00003 1.87971 A37 2.10110 0.00000 0.00000 0.00000 0.00000 2.10111 A38 2.13662 0.00001 0.00000 0.00001 0.00001 2.13663 A39 2.04517 0.00000 0.00000 0.00000 0.00000 2.04517 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A42 2.06820 0.00000 0.00000 -0.00001 -0.00001 2.06820 A43 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09517 A50 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12192 0.00000 0.00000 0.00000 0.00000 2.12192 A53 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A54 2.07085 0.00000 0.00000 0.00000 0.00000 2.07084 A55 1.94515 -0.00018 0.00000 -0.00046 -0.00046 1.94469 A56 1.94475 -0.00013 0.00000 -0.00034 -0.00034 1.94441 A57 1.94538 0.00016 0.00000 0.00042 0.00042 1.94580 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88417 0.00002 0.00000 0.00006 0.00006 1.88422 A60 1.88260 0.00001 0.00000 0.00002 0.00002 1.88263 D1 3.12410 -0.00040 0.00000 0.00002 0.00002 3.12411 D2 -0.03052 0.00042 0.00000 0.00004 0.00004 -0.03048 D3 0.01984 -0.00044 0.00000 -0.00009 -0.00009 0.01975 D4 -3.13477 0.00038 0.00000 -0.00007 -0.00007 -3.13484 D5 2.16638 -0.00005 0.00000 -0.00014 -0.00014 2.16625 D6 -2.04410 -0.00010 0.00000 -0.00026 -0.00026 -2.04437 D7 0.06000 -0.00007 0.00000 -0.00018 -0.00018 0.05983 D8 -1.01105 -0.00003 0.00000 -0.00009 -0.00009 -1.01114 D9 1.06164 -0.00008 0.00000 -0.00022 -0.00022 1.06143 D10 -3.11743 -0.00005 0.00000 -0.00013 -0.00013 -3.11757 D11 -1.39626 0.00158 0.00000 0.00000 0.00000 -1.39626 D12 2.88309 0.00074 0.00000 -0.00020 -0.00020 2.88289 D13 0.70651 0.00045 0.00000 -0.00094 -0.00094 0.70557 D14 1.75809 0.00079 0.00000 0.00000 0.00000 1.75809 D15 -0.24575 -0.00005 0.00000 -0.00020 -0.00020 -0.24595 D16 -2.42233 -0.00034 0.00000 -0.00094 -0.00094 -2.42326 D17 0.97216 0.00016 0.00000 -0.00002 -0.00002 0.97214 D18 3.06843 0.00016 0.00000 -0.00002 -0.00002 3.06841 D19 -1.10663 0.00014 0.00000 -0.00007 -0.00007 -1.10671 D20 -1.05827 -0.00033 0.00000 -0.00024 -0.00024 -1.05851 D21 1.03800 -0.00033 0.00000 -0.00024 -0.00024 1.03776 D22 -3.13706 -0.00035 0.00000 -0.00029 -0.00029 -3.13735 D23 -3.06388 0.00015 0.00000 0.00020 0.00020 -3.06368 D24 -0.96761 0.00015 0.00000 0.00020 0.00020 -0.96741 D25 1.14051 0.00013 0.00000 0.00015 0.00015 1.14066 D26 1.04807 0.00030 0.00000 0.00027 0.00027 1.04834 D27 -1.08515 0.00017 0.00000 -0.00009 -0.00009 -1.08524 D28 3.13873 0.00033 0.00000 0.00033 0.00033 3.13906 D29 -3.11989 -0.00036 0.00000 -0.00019 -0.00019 -3.12008 D30 1.03007 -0.00050 0.00000 -0.00055 -0.00055 1.02952 D31 -1.02923 -0.00033 0.00000 -0.00013 -0.00013 -1.02936 D32 -1.12584 0.00006 0.00000 -0.00007 -0.00007 -1.12591 D33 3.02412 -0.00008 0.00000 -0.00043 -0.00043 3.02369 D34 0.96481 0.00008 0.00000 0.00000 0.00000 0.96481 D35 -3.05473 -0.00010 0.00000 -0.00027 -0.00027 -3.05500 D36 -0.97081 -0.00011 0.00000 -0.00029 -0.00029 -0.97110 D37 1.11597 -0.00008 0.00000 -0.00021 -0.00021 1.11576 D38 -0.87714 -0.00008 0.00000 -0.00021 -0.00021 -0.87736 D39 1.20677 -0.00009 0.00000 -0.00024 -0.00024 1.20654 D40 -2.98963 -0.00006 0.00000 -0.00016 -0.00016 -2.98978 D41 1.16977 -0.00013 0.00000 -0.00033 -0.00033 1.16945 D42 -3.02949 -0.00014 0.00000 -0.00035 -0.00035 -3.02984 D43 -0.94271 -0.00010 0.00000 -0.00027 -0.00027 -0.94298 D44 -2.93444 0.00018 0.00000 0.00046 0.00046 -2.93398 D45 -0.85353 0.00015 0.00000 0.00040 0.00040 -0.85313 D46 1.26903 0.00015 0.00000 0.00038 0.00038 1.26942 D47 1.21122 0.00000 0.00000 0.00001 0.00001 1.21123 D48 -2.99106 -0.00002 0.00000 -0.00005 -0.00005 -2.99111 D49 -0.86850 -0.00003 0.00000 -0.00007 -0.00007 -0.86856 D50 -0.87176 0.00003 0.00000 0.00008 0.00008 -0.87168 D51 1.20915 0.00001 0.00000 0.00002 0.00002 1.20916 D52 -2.95148 0.00000 0.00000 0.00000 0.00000 -2.95148 D53 1.25457 -0.00004 0.00000 -0.00011 -0.00011 1.25447 D54 -1.86006 -0.00033 0.00000 -0.00086 -0.00086 -1.86092 D55 -2.94609 0.00009 0.00000 0.00024 0.00024 -2.94585 D56 0.22246 -0.00020 0.00000 -0.00051 -0.00051 0.22195 D57 -0.87638 0.00014 0.00000 0.00036 0.00036 -0.87602 D58 2.29217 -0.00015 0.00000 -0.00039 -0.00039 2.29178 D59 -3.11476 -0.00025 0.00000 -0.00065 -0.00065 -3.11541 D60 0.02745 -0.00017 0.00000 -0.00045 -0.00045 0.02699 D61 0.00125 0.00002 0.00000 0.00006 0.00006 0.00132 D62 -3.13973 0.00010 0.00000 0.00026 0.00026 -3.13946 D63 3.11607 0.00026 0.00000 0.00067 0.00067 3.11675 D64 -0.03031 0.00023 0.00000 0.00061 0.00061 -0.02970 D65 0.00062 -0.00002 0.00000 -0.00006 -0.00006 0.00057 D66 3.13743 -0.00005 0.00000 -0.00012 -0.00012 3.13731 D67 -0.00054 -0.00004 0.00000 -0.00010 -0.00010 -0.00063 D68 -3.14003 -0.00002 0.00000 -0.00005 -0.00005 -3.14008 D69 3.14045 -0.00011 0.00000 -0.00029 -0.00029 3.14016 D70 0.00096 -0.00009 0.00000 -0.00024 -0.00024 0.00071 D71 -0.00207 0.00004 0.00000 0.00012 0.00012 -0.00195 D72 -3.14151 0.00002 0.00000 0.00006 0.00006 -3.14145 D73 3.13743 0.00003 0.00000 0.00007 0.00007 3.13749 D74 -0.00202 0.00001 0.00000 0.00002 0.00002 -0.00200 D75 0.00391 -0.00004 0.00000 -0.00011 -0.00011 0.00380 D76 -3.13720 -0.00002 0.00000 -0.00006 -0.00006 -3.13726 D77 -3.13984 -0.00002 0.00000 -0.00006 -0.00006 -3.13989 D78 0.00224 0.00000 0.00000 -0.00001 -0.00001 0.00223 D79 -0.00322 0.00003 0.00000 0.00008 0.00008 -0.00313 D80 -3.14007 0.00006 0.00000 0.00014 0.00014 -3.13993 D81 3.13790 0.00001 0.00000 0.00003 0.00003 3.13793 D82 0.00104 0.00004 0.00000 0.00010 0.00010 0.00114 Item Value Threshold Converged? Maximum Force 0.019261 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.031032 0.001800 NO RMS Displacement 0.008422 0.001200 NO Predicted change in Energy=-2.248126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333618 0.684294 0.314152 2 6 0 0.446085 -0.177596 0.957790 3 6 0 1.521972 0.096129 1.994115 4 1 0 2.437462 0.412880 1.466396 5 6 0 1.884018 -1.226919 2.713925 6 1 0 2.186489 -1.993458 1.988402 7 1 0 2.709032 -1.094446 3.420557 8 1 0 1.027277 -1.628115 3.269578 9 14 0 1.132642 1.455110 3.301871 10 6 0 -0.411016 0.968228 4.282963 11 1 0 -0.709557 1.763189 4.976324 12 1 0 -1.247536 0.788763 3.597972 13 1 0 -0.265743 0.052854 4.867769 14 6 0 0.872509 3.177397 2.546338 15 1 0 0.868022 3.929072 3.344985 16 1 0 1.669159 3.449790 1.843974 17 1 0 -0.081614 3.258232 2.015169 18 6 0 2.635180 1.576567 4.455802 19 6 0 3.838889 2.149154 4.000329 20 6 0 4.968619 2.223815 4.815859 21 6 0 4.922593 1.724154 6.118967 22 6 0 3.742068 1.154465 6.596905 23 6 0 2.616741 1.082050 5.772552 24 1 0 1.707998 0.634875 6.168785 25 1 0 3.696230 0.766594 7.611676 26 1 0 5.800626 1.780616 6.757423 27 1 0 5.883374 2.672888 4.436565 28 1 0 3.901075 2.547378 2.988839 29 6 0 -1.357880 0.296455 -0.715141 30 1 0 -2.355821 0.671279 -0.449270 31 1 0 -1.117653 0.721124 -1.699950 32 1 0 -1.424014 -0.791602 -0.825334 33 1 0 -0.228101 1.752571 0.495667 34 1 0 0.298368 -1.237160 0.729458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571270 1.518693 0.000000 4 H 3.013340 2.138440 1.103151 0.000000 5 C 3.785440 2.500549 1.549084 2.133442 0.000000 6 H 4.040348 2.718184 2.192713 2.475064 1.097932 7 H 4.698019 3.467963 2.204839 2.482847 1.094315 8 H 3.991719 2.790369 2.201034 3.066880 1.097139 9 Si 3.416217 2.937994 1.925781 2.481485 2.846669 10 C 3.979707 3.619988 3.120228 4.044167 3.542278 11 H 4.800124 4.609856 4.080733 4.903740 4.559148 12 H 3.410224 3.282188 3.274488 4.273653 3.827681 13 H 4.597689 3.980922 3.384624 4.359618 3.301262 14 C 3.557099 3.736482 3.197024 3.355280 4.522083 15 H 4.599833 4.768800 4.116302 4.284372 5.292894 16 H 3.741582 3.929270 3.360245 3.155261 4.761784 17 H 3.095500 3.633378 3.545536 3.839651 4.946570 18 C 5.173314 4.483895 3.080719 3.214002 3.384954 19 C 5.757042 5.116828 3.688890 3.376309 4.107825 20 C 7.123848 6.411302 4.936463 4.572215 5.083352 21 C 7.899680 7.091794 5.588300 5.435231 5.434711 22 C 7.503683 6.666147 5.218675 5.345472 4.919438 23 C 6.217472 5.429585 4.055508 4.361526 3.901720 24 H 6.200594 5.422822 4.213398 4.763808 3.928526 25 H 8.336684 7.465195 6.060850 6.282840 5.589827 26 H 8.963627 8.132739 6.620685 6.416895 6.382394 27 H 7.720089 7.056291 5.623795 5.079749 5.845582 28 H 5.343936 4.846401 3.557840 3.002678 4.288288 29 C 1.502989 2.505536 3.959009 4.379187 4.958737 30 H 2.161547 3.248243 4.619330 5.168375 5.620071 31 H 2.161637 3.211939 4.583051 4.770702 5.682182 32 H 2.160014 2.655900 4.173272 4.649064 4.864045 33 H 1.088713 2.096099 2.837587 3.137246 4.273064 34 H 2.064914 1.093907 2.207765 2.800256 2.540178 6 7 8 9 10 6 H 0.000000 7 H 1.769842 0.000000 8 H 1.765974 1.770847 0.000000 9 Si 3.837761 2.999888 3.085194 0.000000 10 C 4.558907 3.838368 3.136341 1.892742 0.000000 11 H 5.605993 4.719454 4.174987 2.508466 1.096284 12 H 4.703615 4.385474 3.335253 2.489365 1.095987 13 H 4.300185 3.501429 2.655517 2.524645 1.095907 14 C 5.364287 4.731355 4.862096 1.898624 3.089293 15 H 6.217317 5.350772 5.559980 2.488447 3.358919 16 H 5.469683 4.921080 5.313142 2.528253 4.053880 17 H 5.720599 5.358043 5.165227 2.526117 3.239678 18 C 4.362850 2.865571 3.776568 1.898402 3.111151 19 C 4.892801 3.483339 4.765178 2.879812 4.419973 20 C 5.789659 4.250113 5.723857 4.194972 5.549861 21 C 6.194229 4.486176 5.876242 4.729921 5.691197 22 C 5.793750 4.026655 5.117025 4.213875 4.757848 23 C 4.895269 3.205860 4.016998 2.906198 3.376262 24 H 4.961118 3.397849 3.740308 3.036942 2.856163 25 H 6.443478 4.690789 5.631319 5.061665 5.290601 26 H 7.074544 5.381320 6.824175 5.816947 6.735534 27 H 6.437021 5.030062 6.591067 5.033882 6.522944 28 H 4.955791 3.856193 5.076640 2.992534 4.771016 29 C 5.011527 5.964761 5.027020 4.866371 5.131167 30 H 5.803072 6.614082 5.528327 5.182164 5.124888 31 H 5.647145 6.645254 5.900496 5.533604 6.029564 32 H 4.732579 5.933075 4.845296 5.349582 5.497078 33 H 4.700131 5.028642 4.549681 3.132872 3.871985 34 H 2.392055 3.615755 2.671398 3.815972 4.241976 11 12 13 14 15 11 H 0.000000 12 H 1.771661 0.000000 13 H 1.770311 1.765747 0.000000 14 C 3.226105 3.362454 4.055542 0.000000 15 H 3.137049 3.794881 4.316174 1.096755 0.000000 16 H 4.279548 4.320264 4.942302 1.096432 1.767644 17 H 3.376078 3.156408 4.294843 1.095000 1.766421 18 C 3.390139 4.053640 3.302540 3.052167 3.145003 19 C 4.667965 5.280556 4.689875 3.459882 3.524718 20 C 5.699089 6.494860 5.666949 4.778929 4.678276 21 C 5.747023 6.730592 5.592636 5.592743 5.384811 22 C 4.776379 5.832965 4.501778 5.360384 5.151074 23 C 3.487433 4.443811 3.191644 4.223894 4.129968 24 H 2.922264 3.920197 2.434552 4.503841 4.419405 25 H 5.229650 6.367977 4.871928 6.280368 6.017032 26 H 6.749452 7.787329 6.584587 6.631031 6.371121 27 H 6.677248 7.423142 6.697921 5.379243 5.284250 28 H 5.081632 5.474665 5.207244 3.124891 3.351914 29 C 5.913071 4.342520 5.693943 4.889960 5.885165 30 H 5.774039 4.197888 5.746458 5.067189 5.950021 31 H 6.769423 5.299945 6.656370 5.293863 6.299619 32 H 6.379393 4.700461 5.870785 5.691673 6.702966 33 H 4.506463 3.404772 4.691027 2.728868 3.749300 34 H 5.296591 3.836998 4.371267 4.808223 5.818542 16 17 18 19 20 16 H 0.000000 17 H 1.769522 0.000000 18 C 3.356159 4.020654 0.000000 19 C 3.324041 4.532247 1.408625 0.000000 20 C 4.606685 5.866748 2.448164 1.395333 0.000000 21 C 5.642536 6.651063 2.831988 2.417368 1.396378 22 C 5.670610 6.327612 2.446976 2.782262 2.412480 23 C 4.683783 5.112222 1.406669 2.402734 2.783922 24 H 5.160353 5.228502 2.163507 3.396460 3.871278 25 H 6.676446 7.197308 3.426576 3.869579 3.399861 26 H 6.633033 7.698900 3.919074 3.403791 2.158317 27 H 5.008463 6.464276 3.428272 2.155114 1.087339 28 H 2.665803 4.161148 2.167243 1.088835 2.140642 29 C 5.065132 4.225586 6.657467 7.257724 8.621559 30 H 5.401810 4.235305 7.056159 7.769008 9.153108 31 H 5.269852 4.616536 7.260084 7.687637 9.041933 32 H 5.889171 5.125588 7.069348 7.722255 9.043316 33 H 2.880639 2.144146 4.889993 5.383339 6.774366 34 H 5.008863 4.691054 5.221436 5.890756 7.105510 21 22 23 24 25 21 C 0.000000 22 C 1.395209 0.000000 23 C 2.418523 1.396840 0.000000 24 H 3.394501 2.142593 1.087557 0.000000 25 H 2.156169 1.087338 2.155733 2.460153 0.000000 26 H 1.087085 2.157659 3.405156 4.290550 2.487261 27 H 2.157238 3.399687 3.871242 4.958614 4.301033 28 H 3.393951 3.870869 3.397905 4.310373 4.958203 29 C 9.390831 8.956097 7.648852 7.543379 9.751971 30 H 9.860304 9.330932 7.975348 7.766248 10.080439 31 H 9.931068 9.625096 8.361474 8.361144 10.482457 32 H 9.738161 9.250147 7.960552 7.795001 9.991397 33 H 7.625744 7.303771 6.032267 6.097704 8.185970 34 H 7.694131 7.211510 6.015513 5.922656 7.932554 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289341 2.457880 0.000000 29 C 10.454002 9.199090 6.814890 0.000000 30 H 10.940506 9.785813 7.381672 1.098665 0.000000 31 H 10.977807 9.512127 7.106868 1.099046 1.760609 32 H 10.784708 9.648222 7.352093 1.095621 1.774742 33 H 8.692291 7.329923 4.888529 2.205160 2.566962 34 H 8.701619 7.760374 5.692717 2.679925 3.475091 31 32 33 34 31 H 0.000000 32 H 1.774020 0.000000 33 H 2.583780 3.106134 0.000000 34 H 3.426662 2.362731 3.044720 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2609268 0.3036181 0.2991972 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.8096810087 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000923 -0.000536 -0.000691 Rot= 1.000000 0.000070 0.000012 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937101168 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004508263 0.006778190 -0.006397023 2 6 0.003538956 -0.006348419 0.007297659 3 6 0.001735787 -0.003057871 -0.000464218 4 1 -0.000627644 0.002153139 0.000212015 5 6 0.000230477 0.000132520 0.000096909 6 1 -0.000032386 0.000000683 0.000001097 7 1 0.000011991 -0.000030670 0.000016471 8 1 -0.000004542 0.000005016 0.000022800 9 14 -0.000289277 0.000298774 -0.000040891 10 6 0.000013446 -0.000033444 -0.000011607 11 1 0.000090136 -0.000065348 0.000109545 12 1 -0.000078338 0.000173104 0.000030201 13 1 -0.000030400 -0.000068008 -0.000108212 14 6 0.000085544 0.000031370 0.000016805 15 1 0.000115129 0.000018633 -0.000009988 16 1 -0.000032878 -0.000042468 -0.000047163 17 1 -0.000026080 0.000067002 0.000061194 18 6 0.000351453 -0.000851700 -0.000348929 19 6 -0.000024656 0.000052029 0.000023362 20 6 -0.000023968 0.000054038 0.000025571 21 6 -0.000050349 0.000134034 0.000052342 22 6 -0.000011342 0.000030806 0.000010323 23 6 -0.000142356 0.000414452 0.000145097 24 1 0.000015745 -0.000054593 -0.000018525 25 1 0.000010452 -0.000040255 -0.000012744 26 1 -0.000010912 0.000025694 0.000012502 27 1 0.000022209 -0.000069010 -0.000022820 28 1 -0.000017890 0.000057397 0.000025236 29 6 -0.000500917 0.000329854 -0.000404164 30 1 -0.000031452 -0.000077518 -0.000033103 31 1 -0.000091414 0.000037330 0.000011845 32 1 0.000077002 0.000005699 -0.000019484 33 1 -0.000222866 0.000344454 -0.000225986 34 1 0.000459602 -0.000404914 -0.000006117 ------------------------------------------------------------------- Cartesian Forces: Max 0.007297659 RMS 0.001513583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011326227 RMS 0.000885431 Search for a local minimum. Step number 33 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00864241 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01133 0.00000 0.05000 0.05000 2.56061 R2 2.84024 0.00060 0.00000 0.00266 0.00266 2.84290 R3 2.05737 0.00028 0.00000 0.00122 0.00122 2.05859 R4 2.86991 0.00064 0.00000 0.00281 0.00281 2.87273 R5 2.06718 0.00033 0.00000 0.00147 0.00147 2.06865 R6 2.08465 -0.00001 0.00000 -0.00002 -0.00002 2.08463 R7 2.92734 0.00002 0.00000 0.00011 0.00011 2.92745 R8 3.63920 0.00002 0.00000 0.00010 0.00010 3.63930 R9 2.07479 -0.00001 0.00000 -0.00005 -0.00005 2.07474 R10 2.06796 0.00002 0.00000 0.00007 0.00007 2.06803 R11 2.07329 0.00002 0.00000 0.00007 0.00007 2.07336 R12 3.57676 0.00001 0.00000 0.00005 0.00005 3.57681 R13 3.58788 0.00004 0.00000 0.00018 0.00018 3.58806 R14 3.58746 0.00001 0.00000 0.00006 0.00006 3.58752 R15 2.07168 0.00000 0.00000 0.00000 0.00000 2.07167 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07116 R17 2.07096 -0.00001 0.00000 -0.00003 -0.00003 2.07094 R18 2.07257 0.00000 0.00000 0.00002 0.00002 2.07258 R19 2.07196 0.00000 0.00000 -0.00001 -0.00001 2.07195 R20 2.06925 0.00000 0.00000 -0.00001 -0.00001 2.06924 R21 2.66192 -0.00001 0.00000 -0.00003 -0.00003 2.66189 R22 2.65822 -0.00001 0.00000 -0.00003 -0.00003 2.65819 R23 2.63680 0.00000 0.00000 -0.00001 -0.00001 2.63679 R24 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05759 R25 2.63877 0.00000 0.00000 -0.00002 -0.00002 2.63876 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63656 -0.00001 0.00000 -0.00003 -0.00003 2.63654 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63964 0.00000 0.00000 -0.00001 -0.00001 2.63963 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07618 0.00000 0.00000 -0.00002 -0.00002 2.07616 R33 2.07690 -0.00002 0.00000 -0.00008 -0.00008 2.07681 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07040 A1 2.17041 0.00048 0.00000 0.00212 0.00212 2.17253 A2 2.09314 0.00015 0.00000 0.00066 0.00066 2.09380 A3 2.01909 -0.00063 0.00000 -0.00277 -0.00277 2.01632 A4 2.25161 0.00029 0.00000 0.00127 0.00127 2.25288 A5 2.03533 0.00030 0.00000 0.00130 0.00130 2.03663 A6 1.99619 -0.00058 0.00000 -0.00257 -0.00257 1.99362 A7 1.88939 -0.00003 0.00000 -0.00019 -0.00019 1.88920 A8 1.90574 0.00031 0.00000 0.00051 0.00051 1.90625 A9 2.03460 -0.00003 0.00000 0.00062 0.00062 2.03523 A10 1.84789 0.00061 0.00000 0.00026 0.00026 1.84815 A11 1.86503 -0.00073 0.00000 -0.00099 -0.00099 1.86404 A12 1.91178 -0.00008 0.00000 -0.00027 -0.00027 1.91151 A13 1.93224 -0.00001 0.00000 -0.00004 -0.00004 1.93220 A14 1.95288 0.00005 0.00000 0.00023 0.00023 1.95311 A15 1.94459 -0.00001 0.00000 -0.00006 -0.00006 1.94453 A16 1.87919 -0.00001 0.00000 -0.00004 -0.00004 1.87915 A17 1.86973 0.00000 0.00000 0.00000 0.00000 1.86972 A18 1.88173 -0.00002 0.00000 -0.00011 -0.00011 1.88163 A19 1.91277 0.00012 0.00000 0.00051 0.00051 1.91329 A20 1.97970 -0.00001 0.00000 -0.00003 -0.00003 1.97967 A21 1.87330 -0.00005 0.00000 -0.00023 -0.00023 1.87307 A22 1.90485 0.00004 0.00000 0.00018 0.00018 1.90502 A23 1.92505 -0.00001 0.00000 -0.00002 -0.00002 1.92502 A24 1.86741 -0.00010 0.00000 -0.00043 -0.00043 1.86698 A25 1.94271 -0.00002 0.00000 -0.00007 -0.00007 1.94264 A26 1.91840 0.00006 0.00000 0.00025 0.00025 1.91865 A27 1.96422 -0.00002 0.00000 -0.00010 -0.00010 1.96412 A28 1.88197 -0.00003 0.00000 -0.00012 -0.00012 1.88185 A29 1.87998 0.00000 0.00000 0.00001 0.00001 1.87999 A30 1.87331 0.00001 0.00000 0.00003 0.00003 1.87334 A31 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A32 1.96138 -0.00004 0.00000 -0.00019 -0.00019 1.96119 A33 1.95993 0.00008 0.00000 0.00034 0.00034 1.96026 A34 1.87463 -0.00001 0.00000 -0.00003 -0.00003 1.87460 A35 1.87452 -0.00002 0.00000 -0.00007 -0.00007 1.87445 A36 1.87971 -0.00001 0.00000 -0.00006 -0.00006 1.87965 A37 2.10111 0.00001 0.00000 0.00004 0.00004 2.10114 A38 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A39 2.04517 0.00000 0.00000 -0.00001 -0.00001 2.04516 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09191 0.00000 0.00000 0.00001 0.00001 2.09192 A42 2.06820 0.00000 0.00000 -0.00001 -0.00001 2.06819 A43 2.09393 0.00000 0.00000 0.00001 0.00001 2.09394 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08710 0.00000 0.00000 -0.00001 -0.00001 2.08709 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09836 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09517 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12192 0.00000 0.00000 0.00002 0.00002 2.12194 A53 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A54 2.07084 0.00000 0.00000 -0.00001 -0.00001 2.07083 A55 1.94469 0.00010 0.00000 0.00045 0.00045 1.94514 A56 1.94441 0.00008 0.00000 0.00035 0.00035 1.94476 A57 1.94580 -0.00009 0.00000 -0.00042 -0.00042 1.94538 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88422 -0.00001 0.00000 -0.00006 -0.00006 1.88416 A60 1.88263 0.00000 0.00000 -0.00002 -0.00002 1.88261 D1 3.12411 -0.00043 0.00000 -0.00011 -0.00011 3.12401 D2 -0.03048 0.00044 0.00000 0.00014 0.00014 -0.03033 D3 0.01975 -0.00047 0.00000 -0.00028 -0.00028 0.01947 D4 -3.13484 0.00040 0.00000 -0.00003 -0.00003 -3.13487 D5 2.16625 -0.00010 0.00000 -0.00046 -0.00046 2.16579 D6 -2.04437 -0.00008 0.00000 -0.00033 -0.00033 -2.04470 D7 0.05983 -0.00009 0.00000 -0.00040 -0.00040 0.05942 D8 -1.01114 -0.00005 0.00000 -0.00024 -0.00024 -1.01138 D9 1.06143 -0.00003 0.00000 -0.00011 -0.00011 1.06132 D10 -3.11757 -0.00004 0.00000 -0.00018 -0.00018 -3.11775 D11 -1.39626 0.00157 0.00000 0.00000 0.00000 -1.39626 D12 2.88289 0.00071 0.00000 -0.00047 -0.00047 2.88242 D13 0.70557 0.00058 0.00000 -0.00102 -0.00102 0.70455 D14 1.75809 0.00072 0.00000 -0.00027 -0.00027 1.75782 D15 -0.24595 -0.00014 0.00000 -0.00074 -0.00074 -0.24668 D16 -2.42326 -0.00027 0.00000 -0.00129 -0.00129 -2.42455 D17 0.97214 0.00008 0.00000 -0.00037 -0.00037 0.97176 D18 3.06841 0.00010 0.00000 -0.00029 -0.00029 3.06811 D19 -1.10671 0.00009 0.00000 -0.00031 -0.00031 -1.10702 D20 -1.05851 -0.00036 0.00000 -0.00054 -0.00054 -1.05905 D21 1.03776 -0.00034 0.00000 -0.00046 -0.00046 1.03731 D22 -3.13735 -0.00034 0.00000 -0.00047 -0.00047 -3.13782 D23 -3.06368 0.00021 0.00000 0.00061 0.00061 -3.06308 D24 -0.96741 0.00023 0.00000 0.00069 0.00069 -0.96672 D25 1.14066 0.00023 0.00000 0.00067 0.00067 1.14133 D26 1.04834 0.00030 0.00000 0.00044 0.00044 1.04878 D27 -1.08524 0.00017 0.00000 -0.00014 -0.00014 -1.08539 D28 3.13906 0.00033 0.00000 0.00057 0.00057 3.13962 D29 -3.12008 -0.00032 0.00000 -0.00015 -0.00015 -3.12023 D30 1.02952 -0.00045 0.00000 -0.00074 -0.00074 1.02878 D31 -1.02936 -0.00029 0.00000 -0.00003 -0.00003 -1.02939 D32 -1.12591 -0.00003 0.00000 -0.00051 -0.00051 -1.12642 D33 3.02369 -0.00016 0.00000 -0.00109 -0.00109 3.02260 D34 0.96481 0.00000 0.00000 -0.00038 -0.00038 0.96443 D35 -3.05500 -0.00014 0.00000 -0.00061 -0.00061 -3.05561 D36 -0.97110 -0.00015 0.00000 -0.00064 -0.00064 -0.97175 D37 1.11576 -0.00011 0.00000 -0.00050 -0.00050 1.11526 D38 -0.87736 -0.00004 0.00000 -0.00019 -0.00019 -0.87755 D39 1.20654 -0.00005 0.00000 -0.00022 -0.00022 1.20632 D40 -2.98978 -0.00002 0.00000 -0.00008 -0.00008 -2.98986 D41 1.16945 -0.00014 0.00000 -0.00063 -0.00063 1.16882 D42 -3.02984 -0.00015 0.00000 -0.00066 -0.00066 -3.03050 D43 -0.94298 -0.00012 0.00000 -0.00051 -0.00051 -0.94349 D44 -2.93398 0.00018 0.00000 0.00081 0.00081 -2.93317 D45 -0.85313 0.00015 0.00000 0.00065 0.00065 -0.85248 D46 1.26942 0.00015 0.00000 0.00068 0.00068 1.27010 D47 1.21123 0.00001 0.00000 0.00004 0.00004 1.21127 D48 -2.99111 -0.00003 0.00000 -0.00012 -0.00012 -2.99123 D49 -0.86856 -0.00002 0.00000 -0.00009 -0.00009 -0.86865 D50 -0.87168 0.00005 0.00000 0.00021 0.00021 -0.87147 D51 1.20916 0.00001 0.00000 0.00006 0.00006 1.20922 D52 -2.95148 0.00002 0.00000 0.00009 0.00009 -2.95139 D53 1.25447 -0.00001 0.00000 -0.00003 -0.00003 1.25444 D54 -1.86092 -0.00029 0.00000 -0.00127 -0.00127 -1.86219 D55 -2.94585 0.00010 0.00000 0.00044 0.00044 -2.94541 D56 0.22195 -0.00018 0.00000 -0.00080 -0.00080 0.22114 D57 -0.87602 0.00009 0.00000 0.00038 0.00038 -0.87563 D58 2.29178 -0.00019 0.00000 -0.00086 -0.00086 2.29092 D59 -3.11541 -0.00024 0.00000 -0.00107 -0.00107 -3.11648 D60 0.02699 -0.00017 0.00000 -0.00076 -0.00076 0.02623 D61 0.00132 0.00003 0.00000 0.00011 0.00011 0.00143 D62 -3.13946 0.00010 0.00000 0.00042 0.00042 -3.13905 D63 3.11675 0.00025 0.00000 0.00111 0.00111 3.11785 D64 -0.02970 0.00023 0.00000 0.00101 0.00101 -0.02868 D65 0.00057 -0.00002 0.00000 -0.00010 -0.00010 0.00047 D66 3.13731 -0.00004 0.00000 -0.00019 -0.00019 3.13711 D67 -0.00063 -0.00004 0.00000 -0.00016 -0.00016 -0.00079 D68 -3.14008 -0.00002 0.00000 -0.00008 -0.00008 -3.14016 D69 3.14016 -0.00010 0.00000 -0.00046 -0.00046 3.13970 D70 0.00071 -0.00009 0.00000 -0.00039 -0.00039 0.00032 D71 -0.00195 0.00004 0.00000 0.00018 0.00018 -0.00177 D72 -3.14145 0.00002 0.00000 0.00010 0.00010 -3.14135 D73 3.13749 0.00003 0.00000 0.00011 0.00011 3.13761 D74 -0.00200 0.00001 0.00000 0.00003 0.00003 -0.00197 D75 0.00380 -0.00004 0.00000 -0.00017 -0.00017 0.00362 D76 -3.13726 -0.00002 0.00000 -0.00010 -0.00010 -3.13736 D77 -3.13989 -0.00002 0.00000 -0.00009 -0.00009 -3.13998 D78 0.00223 0.00000 0.00000 -0.00002 -0.00002 0.00222 D79 -0.00313 0.00003 0.00000 0.00013 0.00013 -0.00300 D80 -3.13993 0.00005 0.00000 0.00023 0.00023 -3.13970 D81 3.13793 0.00001 0.00000 0.00006 0.00006 3.13799 D82 0.00114 0.00003 0.00000 0.00015 0.00015 0.00129 Item Value Threshold Converged? Maximum Force 0.011326 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.030901 0.001800 NO RMS Displacement 0.008648 0.001200 NO Predicted change in Energy=-4.398938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346728 0.692154 0.301456 2 6 0 0.449880 -0.184213 0.959834 3 6 0 1.525566 0.091720 1.997964 4 1 0 2.440966 0.409442 1.470700 5 6 0 1.888846 -1.230040 2.719640 6 1 0 2.192614 -1.997070 1.995219 7 1 0 2.713289 -1.095910 3.426685 8 1 0 1.032216 -1.631580 3.275288 9 14 0 1.135046 1.451850 3.304247 10 6 0 -0.408562 0.965881 4.285918 11 1 0 -0.706910 1.761474 4.978634 12 1 0 -1.245363 0.785884 3.601366 13 1 0 -0.263160 0.051042 4.871501 14 6 0 0.875120 3.173467 2.546873 15 1 0 0.870750 3.925986 3.344736 16 1 0 1.671967 3.444894 1.844367 17 1 0 -0.078864 3.254186 2.015446 18 6 0 2.637491 1.575208 4.458146 19 6 0 3.840938 2.147952 4.002223 20 6 0 4.970179 2.225103 4.818189 21 6 0 4.923856 1.728027 6.122266 22 6 0 3.743589 1.158212 6.600645 23 6 0 2.618764 1.083286 5.775845 24 1 0 1.710141 0.636252 6.172517 25 1 0 3.697534 0.772256 7.616137 26 1 0 5.801483 1.786521 6.761095 27 1 0 5.884771 2.674169 4.438491 28 1 0 3.903229 2.544589 2.990120 29 6 0 -1.370783 0.303328 -0.729729 30 1 0 -2.369506 0.676694 -0.464792 31 1 0 -1.130581 0.728482 -1.714285 32 1 0 -1.435336 -0.784785 -0.840162 33 1 0 -0.244452 1.761657 0.481477 34 1 0 0.305885 -1.245489 0.733357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596949 1.520182 0.000000 4 H 3.036165 2.139587 1.103138 0.000000 5 C 3.813166 2.502258 1.549141 2.133680 0.000000 6 H 4.068048 2.719484 2.192716 2.475500 1.097905 7 H 4.725244 3.469807 2.205084 2.483167 1.094353 8 H 4.018072 2.792009 2.201071 3.067064 1.097175 9 Si 3.433591 2.939801 1.925833 2.480713 2.846492 10 C 3.994331 3.622495 3.120855 4.044118 3.543075 11 H 4.811358 4.612441 4.081227 4.903337 4.559623 12 H 3.421364 3.285213 3.275790 4.274397 3.829446 13 H 4.615551 3.983078 3.385027 4.359610 3.301940 14 C 3.562545 3.738120 3.197115 3.354081 4.521987 15 H 4.604506 4.770600 4.116330 4.282951 5.292624 16 H 3.746102 3.930180 3.359881 3.153563 4.761108 17 H 3.094110 3.635447 3.546222 3.839122 4.947328 18 C 5.192631 4.485465 3.080521 3.212859 3.384123 19 C 5.775081 5.118046 3.688643 3.375047 4.106886 20 C 7.142850 6.412863 4.936634 4.571567 5.082966 21 C 7.920474 7.093928 5.588894 5.435114 5.435007 22 C 7.525137 6.668536 5.219358 5.345448 4.919961 23 C 6.238273 5.431811 4.055942 4.361186 3.901877 24 H 6.221189 5.425264 4.213962 4.763678 3.929038 25 H 8.358649 7.467828 6.061719 6.283071 5.590726 26 H 8.984713 8.134991 6.621422 6.416985 6.382925 27 H 7.737895 7.057580 5.623867 5.079031 5.845059 28 H 5.359344 4.847065 3.557277 3.000950 4.287042 29 C 1.504399 2.531232 3.984209 4.402565 4.987439 30 H 2.163101 3.274089 4.645315 5.192128 5.648877 31 H 2.163091 3.237559 4.608837 4.796027 5.710731 32 H 2.160951 2.674830 4.194063 4.668189 4.890872 33 H 1.089360 2.120692 2.867296 3.165205 4.302394 34 H 2.089714 1.094684 2.207936 2.800186 2.539946 6 7 8 9 10 6 H 0.000000 7 H 1.769827 0.000000 8 H 1.765979 1.770839 0.000000 9 Si 3.837584 2.999487 3.085280 0.000000 10 C 4.559879 3.838648 3.137518 1.892768 0.000000 11 H 5.606662 4.719210 4.175975 2.508434 1.096283 12 H 4.705765 4.386637 3.337338 2.489606 1.096013 13 H 4.300998 3.501748 2.656523 2.524585 1.095892 14 C 5.364193 4.730805 4.862484 1.898722 3.089588 15 H 6.217002 5.349869 5.560345 2.488542 3.359268 16 H 5.468894 4.920059 5.312947 2.528192 4.054044 17 H 5.721513 5.358269 5.166470 2.526460 3.240383 18 C 4.361777 2.864355 3.776183 1.898431 3.111171 19 C 4.891446 3.482165 4.764684 2.879857 4.419958 20 C 5.788850 4.249584 5.723819 4.195019 5.549758 21 C 6.194235 4.486355 5.876828 4.729966 5.691021 22 C 5.794073 4.026984 5.117859 4.213901 4.757658 23 C 4.895235 3.205679 4.017514 2.906209 3.376148 24 H 4.961550 3.397982 3.741201 3.036924 2.856014 25 H 6.444274 4.691512 5.632523 5.061678 5.290357 26 H 7.074820 5.381788 6.824967 5.816995 6.735326 27 H 6.435998 5.029467 6.590888 5.033931 6.522850 28 H 4.954059 3.854838 5.075867 2.992590 4.771054 29 C 5.041326 5.992769 5.055535 4.885821 5.149908 30 H 5.832118 6.642328 5.557701 5.204653 5.147637 31 H 5.677383 6.673329 5.928189 5.553557 6.048149 32 H 4.761412 5.959352 4.872659 5.365215 5.513238 33 H 4.728503 5.058475 4.577043 3.157060 3.890239 34 H 2.391007 3.615520 2.671710 3.817411 4.245148 11 12 13 14 15 11 H 0.000000 12 H 1.771602 0.000000 13 H 1.770302 1.765774 0.000000 14 C 3.226454 3.362879 4.055751 0.000000 15 H 3.137474 3.795264 4.316474 1.096763 0.000000 16 H 4.279788 4.320670 4.942316 1.096427 1.767627 17 H 3.376850 3.157273 4.295479 1.094996 1.766379 18 C 3.389782 4.053845 3.302684 3.051778 3.144394 19 C 4.667511 5.280754 4.690020 3.459162 3.523594 20 C 5.698248 6.494996 5.667206 4.777843 4.676472 21 C 5.745827 6.730663 5.593016 5.591511 5.382691 22 C 4.775121 5.833004 4.502200 5.359332 5.149245 23 C 3.486487 4.443904 3.191998 4.223200 4.128775 24 H 2.921236 3.920231 2.434961 4.503334 4.418515 25 H 5.228202 6.367951 4.872399 6.279273 6.015113 26 H 6.748109 7.787374 6.585010 6.629656 6.368748 27 H 6.676453 7.423288 6.698160 5.378115 5.282400 28 H 5.081421 5.474912 5.207319 3.124324 3.351111 29 C 5.928940 4.359699 5.715265 4.900806 5.894861 30 H 5.794123 4.220102 5.770975 5.082480 5.964030 31 H 6.785407 5.317200 6.677119 5.306436 6.310551 32 H 6.393155 4.714898 5.890305 5.698945 6.709901 33 H 4.520872 3.418722 4.711567 2.740896 3.758490 34 H 5.299996 3.841656 4.373676 4.810410 5.820870 16 17 18 19 20 16 H 0.000000 17 H 1.769477 0.000000 18 C 3.355563 4.020490 0.000000 19 C 3.323076 4.531654 1.408610 0.000000 20 C 4.605400 5.865766 2.448148 1.395327 0.000000 21 C 5.641172 6.649988 2.831980 2.417360 1.396369 22 C 5.669454 6.326793 2.446965 2.782240 2.412454 23 C 4.682962 5.111810 1.406651 2.402697 2.783883 24 H 5.159729 5.228323 2.163489 3.396425 3.871240 25 H 6.675270 7.196450 3.426562 3.869557 3.399839 26 H 6.631539 7.697643 3.919065 3.403784 2.158311 27 H 5.007116 6.463165 3.428254 2.155107 1.087340 28 H 2.664926 4.160599 2.167231 1.088832 2.140628 29 C 5.074814 4.232328 6.678173 7.277090 8.641783 30 H 5.415593 4.247597 7.079030 7.790278 9.174881 31 H 5.281778 4.625601 7.281087 7.707747 9.062691 32 H 5.895101 5.129113 7.087282 7.738780 9.061291 33 H 2.891958 2.146653 4.914698 5.406967 6.798105 34 H 5.010012 4.694556 5.221760 5.890460 7.105386 21 22 23 24 25 21 C 0.000000 22 C 1.395194 0.000000 23 C 2.418501 1.396832 0.000000 24 H 3.394475 2.142579 1.087559 0.000000 25 H 2.156157 1.087339 2.155727 2.460135 0.000000 26 H 1.087085 2.157648 3.405137 4.290527 2.487253 27 H 2.157229 3.399661 3.871204 4.958577 4.301012 28 H 3.393934 3.870842 3.397870 4.310341 4.958175 29 C 9.412867 8.978976 7.671200 7.565972 9.775541 30 H 9.883712 9.355329 7.999606 7.790958 10.105420 31 H 9.953232 9.647812 8.383646 8.383309 10.505684 32 H 9.758532 9.271576 7.981038 7.816076 10.013977 33 H 7.650558 7.328904 6.057105 6.121675 8.211062 34 H 7.694660 7.212534 6.016584 5.924301 7.933929 26 27 28 29 30 26 H 0.000000 27 H 2.487840 0.000000 28 H 4.289323 2.457860 0.000000 29 C 10.476340 9.218158 6.831964 0.000000 30 H 10.964042 9.806384 7.400855 1.098654 0.000000 31 H 11.000229 9.531921 7.125232 1.099001 1.760355 32 H 10.805660 9.665015 7.365872 1.095607 1.774682 33 H 8.717084 7.352415 4.910146 2.205077 2.566792 34 H 8.702201 7.759878 5.691973 2.711212 3.505434 31 32 33 34 31 H 0.000000 32 H 1.773963 0.000000 33 H 2.583418 3.106333 0.000000 34 H 3.457015 2.391666 3.067449 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2601155 0.3026345 0.2982278 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7036587401 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000614 -0.000073 0.000802 Rot= 1.000000 -0.000048 -0.000012 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936885219 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011405091 -0.011084673 0.006937777 2 6 -0.012395940 0.011616521 -0.006009421 3 6 0.000706611 -0.002544365 -0.001359642 4 1 -0.000608957 0.002164197 0.000170955 5 6 -0.000010342 0.000009856 -0.000074011 6 1 -0.000011893 -0.000029367 -0.000008479 7 1 -0.000006896 0.000053996 -0.000050284 8 1 0.000020489 0.000029007 0.000006212 9 14 -0.000475659 0.000436890 -0.000098608 10 6 -0.000001063 -0.000044408 -0.000033217 11 1 0.000110192 -0.000060365 0.000120046 12 1 -0.000016270 0.000167839 0.000005258 13 1 -0.000034536 -0.000078490 -0.000090447 14 6 0.000098095 -0.000014732 -0.000015912 15 1 0.000118974 0.000000027 -0.000006918 16 1 -0.000028676 -0.000034536 -0.000050815 17 1 -0.000034853 0.000000496 0.000046901 18 6 0.000329591 -0.000823160 -0.000335673 19 6 -0.000015745 0.000053214 0.000012957 20 6 -0.000018216 0.000061065 0.000020944 21 6 -0.000034419 0.000118474 0.000048567 22 6 -0.000015055 0.000031517 0.000021610 23 6 -0.000148525 0.000391191 0.000153544 24 1 0.000016777 -0.000058434 -0.000020326 25 1 0.000008826 -0.000036654 -0.000011465 26 1 -0.000010387 0.000024766 0.000011704 27 1 0.000020172 -0.000063751 -0.000021020 28 1 -0.000014118 0.000046431 0.000018760 29 6 0.000792668 -0.000565911 0.000754126 30 1 0.000022639 -0.000017233 0.000144221 31 1 0.000061975 0.000095403 0.000017674 32 1 -0.000001307 0.000002518 -0.000099647 33 1 0.000451873 -0.000576512 0.000309658 34 1 -0.000281118 0.000729183 -0.000515026 ------------------------------------------------------------------- Cartesian Forces: Max 0.012395940 RMS 0.002513609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019266039 RMS 0.001478268 Search for a local minimum. Step number 34 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00842798 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01927 0.00000 -0.05000 -0.05000 2.51061 R2 2.84290 -0.00103 0.00000 -0.00267 -0.00267 2.84023 R3 2.05859 -0.00047 0.00000 -0.00123 -0.00123 2.05736 R4 2.87273 -0.00112 0.00000 -0.00292 -0.00292 2.86981 R5 2.06865 -0.00056 0.00000 -0.00146 -0.00146 2.06719 R6 2.08463 0.00003 0.00000 0.00009 0.00009 2.08472 R7 2.92745 -0.00011 0.00000 -0.00029 -0.00029 2.92717 R8 3.63930 -0.00005 0.00000 -0.00012 -0.00012 3.63918 R9 2.07474 0.00002 0.00000 0.00006 0.00006 2.07480 R10 2.06803 -0.00003 0.00000 -0.00008 -0.00008 2.06795 R11 2.07336 -0.00002 0.00000 -0.00006 -0.00006 2.07330 R12 3.57681 -0.00004 0.00000 -0.00012 -0.00012 3.57670 R13 3.58806 -0.00005 0.00000 -0.00014 -0.00014 3.58793 R14 3.58752 0.00002 0.00000 0.00005 0.00005 3.58756 R15 2.07167 0.00000 0.00000 0.00001 0.00001 2.07168 R16 2.07116 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07094 0.00001 0.00000 0.00003 0.00003 2.07097 R18 2.07258 -0.00001 0.00000 -0.00002 -0.00002 2.07256 R19 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R20 2.06924 0.00001 0.00000 0.00002 0.00002 2.06926 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65819 0.00001 0.00000 0.00003 0.00003 2.65821 R23 2.63679 0.00000 0.00000 0.00001 0.00001 2.63679 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63876 0.00001 0.00000 0.00002 0.00002 2.63877 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63654 0.00001 0.00000 0.00002 0.00002 2.63656 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63963 0.00001 0.00000 0.00002 0.00002 2.63965 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07616 0.00001 0.00000 0.00003 0.00003 2.07618 R33 2.07681 0.00003 0.00000 0.00008 0.00008 2.07689 R34 2.07040 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17253 -0.00082 0.00000 -0.00212 -0.00212 2.17040 A2 2.09380 -0.00024 0.00000 -0.00063 -0.00063 2.09316 A3 2.01632 0.00106 0.00000 0.00276 0.00276 2.01908 A4 2.25288 -0.00046 0.00000 -0.00120 -0.00120 2.25167 A5 2.03663 -0.00050 0.00000 -0.00131 -0.00131 2.03532 A6 1.99362 0.00097 0.00000 0.00251 0.00251 1.99613 A7 1.88920 0.00007 0.00000 0.00016 0.00016 1.88936 A8 1.90625 0.00015 0.00000 -0.00012 -0.00012 1.90613 A9 2.03523 -0.00024 0.00000 -0.00020 -0.00020 2.03503 A10 1.84815 0.00058 0.00000 0.00012 0.00012 1.84827 A11 1.86404 -0.00074 0.00000 -0.00063 -0.00063 1.86341 A12 1.91151 0.00024 0.00000 0.00068 0.00068 1.91219 A13 1.93220 0.00004 0.00000 0.00011 0.00011 1.93231 A14 1.95311 -0.00010 0.00000 -0.00025 -0.00025 1.95286 A15 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A16 1.87915 0.00003 0.00000 0.00007 0.00007 1.87922 A17 1.86972 0.00000 0.00000 -0.00001 -0.00001 1.86971 A18 1.88163 0.00004 0.00000 0.00010 0.00010 1.88173 A19 1.91329 0.00012 0.00000 0.00032 0.00032 1.91361 A20 1.97967 -0.00010 0.00000 -0.00025 -0.00025 1.97942 A21 1.87307 -0.00003 0.00000 -0.00007 -0.00007 1.87299 A22 1.90502 0.00007 0.00000 0.00019 0.00019 1.90522 A23 1.92502 -0.00003 0.00000 -0.00008 -0.00008 1.92494 A24 1.86698 -0.00005 0.00000 -0.00013 -0.00013 1.86685 A25 1.94264 -0.00003 0.00000 -0.00007 -0.00007 1.94257 A26 1.91865 -0.00002 0.00000 -0.00005 -0.00005 1.91860 A27 1.96412 0.00000 0.00000 0.00001 0.00001 1.96413 A28 1.88185 0.00002 0.00000 0.00005 0.00005 1.88191 A29 1.87999 0.00000 0.00000 -0.00001 -0.00001 1.87998 A30 1.87334 0.00003 0.00000 0.00007 0.00007 1.87340 A31 1.90974 -0.00001 0.00000 -0.00002 -0.00002 1.90973 A32 1.96119 -0.00002 0.00000 -0.00004 -0.00004 1.96114 A33 1.96026 -0.00001 0.00000 -0.00003 -0.00003 1.96023 A34 1.87460 0.00000 0.00000 -0.00001 -0.00001 1.87459 A35 1.87445 0.00003 0.00000 0.00009 0.00009 1.87454 A36 1.87965 0.00001 0.00000 0.00003 0.00003 1.87968 A37 2.10114 0.00000 0.00000 0.00000 0.00000 2.10115 A38 2.13663 0.00000 0.00000 0.00001 0.00001 2.13664 A39 2.04516 0.00000 0.00000 0.00000 0.00000 2.04515 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A42 2.06819 0.00000 0.00000 -0.00001 -0.00001 2.06818 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12194 0.00000 0.00000 0.00000 0.00000 2.12193 A53 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A54 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 A55 1.94514 -0.00018 0.00000 -0.00046 -0.00046 1.94468 A56 1.94476 -0.00013 0.00000 -0.00034 -0.00034 1.94442 A57 1.94538 0.00016 0.00000 0.00042 0.00042 1.94580 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88416 0.00002 0.00000 0.00006 0.00006 1.88422 A60 1.88261 0.00001 0.00000 0.00002 0.00002 1.88263 D1 3.12401 -0.00040 0.00000 0.00000 0.00000 3.12401 D2 -0.03033 0.00042 0.00000 0.00006 0.00006 -0.03028 D3 0.01947 -0.00043 0.00000 -0.00010 -0.00010 0.01937 D4 -3.13487 0.00038 0.00000 -0.00005 -0.00005 -3.13491 D5 2.16579 -0.00005 0.00000 -0.00013 -0.00013 2.16566 D6 -2.04470 -0.00010 0.00000 -0.00026 -0.00026 -2.04496 D7 0.05942 -0.00007 0.00000 -0.00017 -0.00017 0.05925 D8 -1.01138 -0.00003 0.00000 -0.00009 -0.00009 -1.01147 D9 1.06132 -0.00008 0.00000 -0.00022 -0.00022 1.06110 D10 -3.11775 -0.00005 0.00000 -0.00013 -0.00013 -3.11788 D11 -1.39626 0.00154 0.00000 0.00000 0.00000 -1.39626 D12 2.88242 0.00074 0.00000 -0.00016 -0.00016 2.88226 D13 0.70455 0.00047 0.00000 -0.00084 -0.00084 0.70371 D14 1.75782 0.00075 0.00000 -0.00003 -0.00003 1.75779 D15 -0.24668 -0.00005 0.00000 -0.00019 -0.00019 -0.24688 D16 -2.42455 -0.00032 0.00000 -0.00087 -0.00087 -2.42542 D17 0.97176 0.00016 0.00000 -0.00001 -0.00001 0.97176 D18 3.06811 0.00016 0.00000 -0.00001 -0.00001 3.06810 D19 -1.10702 0.00014 0.00000 -0.00006 -0.00006 -1.10708 D20 -1.05905 -0.00031 0.00000 -0.00020 -0.00020 -1.05924 D21 1.03731 -0.00031 0.00000 -0.00020 -0.00020 1.03710 D22 -3.13782 -0.00033 0.00000 -0.00025 -0.00025 -3.13808 D23 -3.06308 0.00013 0.00000 0.00015 0.00015 -3.06292 D24 -0.96672 0.00013 0.00000 0.00014 0.00014 -0.96658 D25 1.14133 0.00011 0.00000 0.00009 0.00009 1.14143 D26 1.04878 0.00028 0.00000 0.00022 0.00022 1.04900 D27 -1.08539 0.00016 0.00000 -0.00009 -0.00009 -1.08548 D28 3.13962 0.00030 0.00000 0.00026 0.00026 3.13988 D29 -3.12023 -0.00035 0.00000 -0.00019 -0.00019 -3.12042 D30 1.02878 -0.00047 0.00000 -0.00050 -0.00050 1.02828 D31 -1.02939 -0.00034 0.00000 -0.00015 -0.00015 -1.02954 D32 -1.12642 0.00006 0.00000 -0.00005 -0.00005 -1.12647 D33 3.02260 -0.00006 0.00000 -0.00036 -0.00036 3.02224 D34 0.96443 0.00008 0.00000 -0.00001 -0.00001 0.96442 D35 -3.05561 -0.00010 0.00000 -0.00026 -0.00026 -3.05587 D36 -0.97175 -0.00010 0.00000 -0.00027 -0.00027 -0.97202 D37 1.11526 -0.00008 0.00000 -0.00021 -0.00021 1.11505 D38 -0.87755 -0.00009 0.00000 -0.00023 -0.00023 -0.87778 D39 1.20632 -0.00009 0.00000 -0.00024 -0.00024 1.20607 D40 -2.98986 -0.00007 0.00000 -0.00018 -0.00018 -2.99004 D41 1.16882 -0.00012 0.00000 -0.00032 -0.00032 1.16850 D42 -3.03050 -0.00013 0.00000 -0.00033 -0.00033 -3.03083 D43 -0.94349 -0.00010 0.00000 -0.00027 -0.00027 -0.94376 D44 -2.93317 0.00016 0.00000 0.00041 0.00041 -2.93276 D45 -0.85248 0.00014 0.00000 0.00036 0.00036 -0.85213 D46 1.27010 0.00013 0.00000 0.00034 0.00034 1.27043 D47 1.21127 0.00001 0.00000 0.00003 0.00003 1.21130 D48 -2.99123 -0.00001 0.00000 -0.00002 -0.00002 -2.99125 D49 -0.86865 -0.00002 0.00000 -0.00004 -0.00004 -0.86869 D50 -0.87147 0.00004 0.00000 0.00009 0.00009 -0.87138 D51 1.20922 0.00001 0.00000 0.00004 0.00004 1.20926 D52 -2.95139 0.00001 0.00000 0.00002 0.00002 -2.95137 D53 1.25444 -0.00004 0.00000 -0.00010 -0.00010 1.25433 D54 -1.86219 -0.00031 0.00000 -0.00079 -0.00079 -1.86299 D55 -2.94541 0.00007 0.00000 0.00019 0.00019 -2.94522 D56 0.22114 -0.00019 0.00000 -0.00050 -0.00050 0.22064 D57 -0.87563 0.00012 0.00000 0.00031 0.00031 -0.87533 D58 2.29092 -0.00015 0.00000 -0.00038 -0.00038 2.29054 D59 -3.11648 -0.00023 0.00000 -0.00060 -0.00060 -3.11707 D60 0.02623 -0.00017 0.00000 -0.00043 -0.00043 0.02580 D61 0.00143 0.00002 0.00000 0.00006 0.00006 0.00149 D62 -3.13905 0.00008 0.00000 0.00022 0.00022 -3.13882 D63 3.11785 0.00024 0.00000 0.00062 0.00062 3.11847 D64 -0.02868 0.00022 0.00000 0.00057 0.00057 -0.02811 D65 0.00047 -0.00002 0.00000 -0.00005 -0.00005 0.00042 D66 3.13711 -0.00004 0.00000 -0.00010 -0.00010 3.13702 D67 -0.00079 -0.00003 0.00000 -0.00008 -0.00008 -0.00087 D68 -3.14016 -0.00002 0.00000 -0.00005 -0.00005 -3.14021 D69 3.13970 -0.00009 0.00000 -0.00024 -0.00024 3.13946 D70 0.00032 -0.00008 0.00000 -0.00021 -0.00021 0.00012 D71 -0.00177 0.00004 0.00000 0.00010 0.00010 -0.00167 D72 -3.14135 0.00002 0.00000 0.00006 0.00006 -3.14129 D73 3.13761 0.00002 0.00000 0.00006 0.00006 3.13767 D74 -0.00197 0.00001 0.00000 0.00002 0.00002 -0.00195 D75 0.00362 -0.00003 0.00000 -0.00009 -0.00009 0.00353 D76 -3.13736 -0.00002 0.00000 -0.00005 -0.00005 -3.13742 D77 -3.13998 -0.00002 0.00000 -0.00005 -0.00005 -3.14003 D78 0.00222 0.00000 0.00000 -0.00001 -0.00001 0.00220 D79 -0.00300 0.00003 0.00000 0.00007 0.00007 -0.00293 D80 -3.13970 0.00004 0.00000 0.00011 0.00011 -3.13959 D81 3.13799 0.00001 0.00000 0.00003 0.00003 3.13802 D82 0.00129 0.00003 0.00000 0.00008 0.00008 0.00136 Item Value Threshold Converged? Maximum Force 0.019266 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.030861 0.001800 NO RMS Displacement 0.008422 0.001200 NO Predicted change in Energy=-2.167984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334441 0.684213 0.314450 2 6 0 0.445989 -0.177783 0.957064 3 6 0 1.521246 0.095469 1.994088 4 1 0 2.436583 0.413961 1.467078 5 6 0 1.884165 -1.227748 2.712944 6 1 0 2.187188 -1.993626 1.986949 7 1 0 2.709023 -1.095161 3.419730 8 1 0 1.027645 -1.629876 3.268279 9 14 0 1.132146 1.454161 3.302198 10 6 0 -0.411265 0.968460 4.284193 11 1 0 -0.708338 1.763497 4.978103 12 1 0 -1.248625 0.790189 3.599916 13 1 0 -0.266384 0.052742 4.868559 14 6 0 0.873609 3.176748 2.546738 15 1 0 0.870434 3.928440 3.345373 16 1 0 1.670423 3.448049 1.844135 17 1 0 -0.080553 3.258932 2.015833 18 6 0 2.635263 1.575074 4.455521 19 6 0 3.838905 2.147510 3.999692 20 6 0 4.968391 2.223516 4.815433 21 6 0 4.922104 1.725658 6.119222 22 6 0 3.741656 1.156106 6.597505 23 6 0 2.616583 1.082319 5.772925 24 1 0 1.707798 0.635569 6.169549 25 1 0 3.695645 0.769504 7.612753 26 1 0 5.799905 1.783307 6.757889 27 1 0 5.883134 2.672328 4.435801 28 1 0 3.901113 2.544947 2.987896 29 6 0 -1.357880 0.296796 -0.715817 30 1 0 -2.356449 0.669588 -0.449440 31 1 0 -1.118091 0.723724 -1.699754 32 1 0 -1.422339 -0.791146 -0.828113 33 1 0 -0.230380 1.752314 0.497808 34 1 0 0.299672 -1.237153 0.726911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571260 1.518639 0.000000 4 H 3.013330 2.138396 1.103186 0.000000 5 C 3.785575 2.500778 1.548989 2.133672 0.000000 6 H 4.040630 2.718405 2.192681 2.475669 1.097935 7 H 4.698043 3.468087 2.204737 2.482846 1.094311 8 H 3.991915 2.790808 2.200913 3.067034 1.097146 9 Si 3.416187 2.938317 1.925771 2.480170 2.846997 10 C 3.980648 3.621953 3.121104 4.043989 3.544172 11 H 4.801490 4.611918 4.081385 4.902966 4.560654 12 H 3.411928 3.285324 3.276203 4.274495 3.830556 13 H 4.598184 3.982513 3.385266 4.359654 3.303209 14 C 3.557418 3.736683 3.196738 3.352842 4.521995 15 H 4.600350 4.769197 4.115968 4.281633 5.292815 16 H 3.741417 3.928459 3.359246 3.151962 4.760629 17 H 3.096504 3.634453 3.545945 3.838094 4.947361 18 C 5.173127 4.483819 3.080408 3.212235 3.384751 19 C 5.756653 5.116292 3.688476 3.374290 4.107200 20 C 7.123786 6.411347 4.936738 4.571218 5.083713 21 C 7.900079 7.092712 5.589282 5.435146 5.436397 22 C 7.504267 6.667478 5.219829 5.345585 4.921671 23 C 6.217876 5.430640 4.056260 4.361127 3.903375 24 H 6.201233 5.424362 4.214378 4.763767 3.930798 25 H 8.337510 7.466981 6.062320 6.283388 5.592728 26 H 8.964157 8.133871 6.621897 6.417144 6.384439 27 H 7.719868 7.056010 5.623898 5.078607 5.845561 28 H 5.343178 4.845144 3.556875 2.999806 4.286829 29 C 1.502987 2.505534 3.958976 4.379122 4.958981 30 H 2.161541 3.248069 4.619195 5.168321 5.619908 31 H 2.161640 3.212124 4.583151 4.770795 5.682753 32 H 2.160014 2.655884 4.173200 4.648813 4.864429 33 H 1.088709 2.096107 2.837637 3.137414 4.273043 34 H 2.064914 1.093912 2.207683 2.800073 2.540675 6 7 8 9 10 6 H 0.000000 7 H 1.769862 0.000000 8 H 1.765973 1.770844 0.000000 9 Si 3.837998 2.999899 3.085993 0.000000 10 C 4.561057 3.839534 3.139091 1.892706 0.000000 11 H 5.607767 4.720043 4.177573 2.508331 1.096288 12 H 4.707027 4.387480 3.338877 2.489491 1.095986 13 H 4.302478 3.502832 2.658310 2.524549 1.095908 14 C 5.363919 4.730757 4.862919 1.898649 3.089691 15 H 6.216914 5.350000 5.561073 2.488456 3.359407 16 H 5.468022 4.919547 5.312877 2.528098 4.054093 17 H 5.721263 5.358244 5.166929 2.526375 3.240538 18 C 4.362366 2.865041 3.776994 1.898456 3.111056 19 C 4.891657 3.482514 4.765164 2.879891 4.419847 20 C 5.789620 4.250453 5.724665 4.195064 5.549602 21 C 6.195847 4.487984 5.878290 4.730023 5.690827 22 C 5.796068 4.028993 5.119697 4.213956 4.757455 23 C 4.896880 3.207412 4.019201 2.906254 3.375967 24 H 4.963529 3.399909 3.743289 3.036967 2.855839 25 H 6.446704 4.693808 5.634687 5.061735 5.290142 26 H 7.076639 5.383534 6.826541 5.817054 6.735116 27 H 6.436460 5.030045 6.591497 5.033972 6.522700 28 H 4.953592 3.854600 5.075881 2.992621 4.770986 29 C 5.011834 5.964897 5.027505 4.866639 5.132963 30 H 5.802874 6.613911 5.528206 5.182725 5.126436 31 H 5.648065 6.645620 5.901268 5.533230 6.030515 32 H 4.732781 5.933359 4.846268 5.350352 5.500377 33 H 4.700452 5.028502 4.549433 3.132088 3.870899 34 H 2.392209 3.616131 2.672588 3.816843 4.245517 11 12 13 14 15 11 H 0.000000 12 H 1.771620 0.000000 13 H 1.770312 1.765809 0.000000 14 C 3.226666 3.362845 4.055842 0.000000 15 H 3.137723 3.795237 4.316652 1.096754 0.000000 16 H 4.279950 4.320628 4.942314 1.096433 1.767618 17 H 3.377200 3.157277 4.295606 1.095006 1.766435 18 C 3.389434 4.053725 3.302673 3.051596 3.144102 19 C 4.667138 5.280634 4.690030 3.458813 3.523019 20 C 5.697660 6.494859 5.667270 4.777329 4.675585 21 C 5.745038 6.730520 5.593140 5.590941 5.381683 22 C 4.774289 5.832867 4.502338 5.358862 5.148409 23 C 3.485806 4.443775 3.192085 4.222899 4.128250 24 H 2.920527 3.920122 2.435089 4.503135 4.418161 25 H 5.227281 6.367816 4.872578 6.278791 6.014251 26 H 6.747241 7.787224 6.585157 6.629017 6.367617 27 H 6.675894 7.423148 6.698215 5.377577 5.281478 28 H 5.081203 5.474810 5.207303 3.124031 3.350650 29 C 5.915559 4.345219 5.695277 4.890597 5.886212 30 H 5.776775 4.199894 5.747172 5.069143 5.952604 31 H 6.770731 5.301694 6.657203 5.293098 6.299027 32 H 6.383427 4.705129 5.873708 5.692555 6.704423 33 H 4.505730 3.403760 4.689702 2.728721 3.749125 34 H 5.300246 3.842069 4.374642 4.808710 5.819404 16 17 18 19 20 16 H 0.000000 17 H 1.769509 0.000000 18 C 3.355337 4.020337 0.000000 19 C 3.322671 4.531347 1.408622 0.000000 20 C 4.604855 5.865295 2.448163 1.395332 0.000000 21 C 5.640605 6.649459 2.831999 2.417372 1.396378 22 C 5.668998 6.326363 2.446985 2.782261 2.412472 23 C 4.682658 5.111548 1.406667 2.402720 2.783904 24 H 5.159520 5.228153 2.163505 3.396449 3.871262 25 H 6.674809 7.196001 3.426582 3.869578 3.399857 26 H 6.630910 7.697035 3.919084 3.403795 2.158317 27 H 5.006537 6.462655 3.428268 2.155109 1.087340 28 H 2.664538 4.160330 2.167245 1.088833 2.140629 29 C 5.065014 4.227024 6.657471 7.257254 8.621409 30 H 5.403335 4.238157 7.056609 7.769262 9.153517 31 H 5.268482 4.616205 7.259468 7.686524 9.041145 32 H 5.888706 5.127529 7.069648 7.721663 9.043187 33 H 2.881174 2.144002 4.889459 5.383164 6.774300 34 H 5.007820 4.692618 5.221699 5.890094 7.105574 21 22 23 24 25 21 C 0.000000 22 C 1.395206 0.000000 23 C 2.418519 1.396841 0.000000 24 H 3.394494 2.142588 1.087559 0.000000 25 H 2.156169 1.087339 2.155735 2.460144 0.000000 26 H 1.087085 2.157660 3.405155 4.290546 2.487268 27 H 2.157237 3.399680 3.871226 4.958599 4.301031 28 H 3.393945 3.870863 3.397894 4.310368 4.958196 29 C 9.391358 8.957029 7.649652 7.544628 9.753288 30 H 9.861031 9.331829 7.976166 7.767257 10.081507 31 H 9.930972 9.625414 8.361657 8.361779 10.483173 32 H 9.739185 9.251942 7.962190 7.797470 9.993878 33 H 7.625556 7.303344 6.031663 6.096909 8.185476 34 H 7.695592 7.213793 6.017498 5.925556 7.935623 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289330 2.457857 0.000000 29 C 10.454659 9.198620 6.813860 0.000000 30 H 10.941302 9.786076 7.381689 1.098668 0.000000 31 H 10.977847 9.511006 7.105162 1.099045 1.760609 32 H 10.785919 9.647506 7.350550 1.095620 1.774740 33 H 8.692176 7.330025 4.888562 2.205148 2.567050 34 H 8.703358 7.759829 5.690932 2.679914 3.474830 31 32 33 34 31 H 0.000000 32 H 1.774023 0.000000 33 H 2.583661 3.106127 0.000000 34 H 3.426922 2.362698 3.044726 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2608588 0.3035753 0.2991893 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7884648426 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000903 -0.000511 -0.000695 Rot= 1.000000 0.000070 0.000013 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937108751 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004529176 0.006778052 -0.006367072 2 6 0.003552706 -0.006382549 0.007279679 3 6 0.001753221 -0.002919032 -0.000462373 4 1 -0.000618887 0.002071874 0.000188372 5 6 0.000211337 0.000122450 0.000094553 6 1 -0.000031167 0.000001493 0.000000946 7 1 0.000013385 -0.000031275 0.000015296 8 1 -0.000003692 0.000004994 0.000023338 9 14 -0.000237293 0.000280599 -0.000034453 10 6 0.000004322 -0.000025411 -0.000019184 11 1 0.000089999 -0.000067446 0.000111290 12 1 -0.000074651 0.000164879 0.000028376 13 1 -0.000033101 -0.000071605 -0.000112920 14 6 0.000064315 0.000028073 0.000015833 15 1 0.000111744 0.000018183 -0.000009938 16 1 -0.000034937 -0.000041633 -0.000049290 17 1 -0.000026210 0.000063298 0.000061479 18 6 0.000310114 -0.000782649 -0.000305559 19 6 -0.000024660 0.000053690 0.000024164 20 6 -0.000023992 0.000056341 0.000025936 21 6 -0.000041001 0.000106806 0.000042206 22 6 -0.000012725 0.000035334 0.000012103 23 6 -0.000135724 0.000394475 0.000137721 24 1 0.000017788 -0.000060539 -0.000020845 25 1 0.000008821 -0.000035158 -0.000010839 26 1 -0.000010368 0.000024165 0.000011900 27 1 0.000019715 -0.000061382 -0.000019910 28 1 -0.000011793 0.000038398 0.000017821 29 6 -0.000500415 0.000330100 -0.000404525 30 1 -0.000031018 -0.000076589 -0.000033991 31 1 -0.000090475 0.000035805 0.000011574 32 1 0.000076339 0.000005683 -0.000018730 33 1 -0.000221503 0.000344635 -0.000226917 34 1 0.000458979 -0.000404057 -0.000006043 ------------------------------------------------------------------- Cartesian Forces: Max 0.007279679 RMS 0.001509313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011321717 RMS 0.000883518 Search for a local minimum. Step number 35 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00862169 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01132 0.00000 0.05000 0.05000 2.56061 R2 2.84023 0.00060 0.00000 0.00266 0.00266 2.84290 R3 2.05736 0.00028 0.00000 0.00122 0.00122 2.05859 R4 2.86981 0.00064 0.00000 0.00282 0.00282 2.87264 R5 2.06719 0.00033 0.00000 0.00147 0.00147 2.06866 R6 2.08472 -0.00001 0.00000 -0.00003 -0.00003 2.08469 R7 2.92717 0.00003 0.00000 0.00012 0.00012 2.92729 R8 3.63918 0.00002 0.00000 0.00010 0.00010 3.63928 R9 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07474 R10 2.06795 0.00002 0.00000 0.00007 0.00007 2.06802 R11 2.07330 0.00001 0.00000 0.00007 0.00007 2.07337 R12 3.57670 0.00001 0.00000 0.00006 0.00006 3.57675 R13 3.58793 0.00004 0.00000 0.00018 0.00018 3.58811 R14 3.58756 0.00001 0.00000 0.00005 0.00005 3.58761 R15 2.07168 0.00000 0.00000 0.00000 0.00000 2.07168 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07116 R17 2.07097 -0.00001 0.00000 -0.00003 -0.00003 2.07094 R18 2.07256 0.00000 0.00000 0.00002 0.00002 2.07258 R19 2.07196 0.00000 0.00000 -0.00001 -0.00001 2.07195 R20 2.06926 0.00000 0.00000 -0.00001 -0.00001 2.06925 R21 2.66191 -0.00001 0.00000 -0.00003 -0.00003 2.66188 R22 2.65821 -0.00001 0.00000 -0.00003 -0.00003 2.65818 R23 2.63679 0.00000 0.00000 -0.00001 -0.00001 2.63679 R24 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05759 R25 2.63877 0.00000 0.00000 -0.00001 -0.00001 2.63876 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63656 -0.00001 0.00000 -0.00003 -0.00003 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 0.00000 0.00000 -0.00001 -0.00001 2.63964 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07618 0.00000 0.00000 -0.00002 -0.00002 2.07616 R33 2.07689 -0.00002 0.00000 -0.00008 -0.00008 2.07681 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07040 A1 2.17040 0.00048 0.00000 0.00212 0.00212 2.17253 A2 2.09316 0.00015 0.00000 0.00065 0.00065 2.09381 A3 2.01908 -0.00063 0.00000 -0.00277 -0.00277 2.01631 A4 2.25167 0.00029 0.00000 0.00126 0.00126 2.25294 A5 2.03532 0.00030 0.00000 0.00130 0.00130 2.03662 A6 1.99613 -0.00058 0.00000 -0.00256 -0.00256 1.99357 A7 1.88936 -0.00004 0.00000 -0.00020 -0.00020 1.88916 A8 1.90613 0.00030 0.00000 0.00048 0.00048 1.90661 A9 2.03503 -0.00003 0.00000 0.00058 0.00058 2.03561 A10 1.84827 0.00059 0.00000 0.00023 0.00023 1.84850 A11 1.86341 -0.00068 0.00000 -0.00084 -0.00084 1.86257 A12 1.91219 -0.00009 0.00000 -0.00030 -0.00030 1.91189 A13 1.93231 -0.00001 0.00000 -0.00004 -0.00004 1.93226 A14 1.95286 0.00005 0.00000 0.00023 0.00023 1.95309 A15 1.94453 -0.00001 0.00000 -0.00005 -0.00005 1.94448 A16 1.87922 -0.00001 0.00000 -0.00004 -0.00004 1.87918 A17 1.86971 0.00000 0.00000 0.00000 0.00000 1.86971 A18 1.88173 -0.00002 0.00000 -0.00011 -0.00011 1.88162 A19 1.91361 0.00010 0.00000 0.00043 0.00043 1.91403 A20 1.97942 0.00000 0.00000 0.00000 0.00000 1.97941 A21 1.87299 -0.00004 0.00000 -0.00019 -0.00019 1.87280 A22 1.90522 0.00003 0.00000 0.00014 0.00014 1.90536 A23 1.92494 -0.00001 0.00000 -0.00003 -0.00003 1.92492 A24 1.86685 -0.00009 0.00000 -0.00038 -0.00038 1.86648 A25 1.94257 -0.00001 0.00000 -0.00005 -0.00005 1.94253 A26 1.91860 0.00005 0.00000 0.00024 0.00024 1.91884 A27 1.96413 -0.00002 0.00000 -0.00010 -0.00010 1.96403 A28 1.88191 -0.00002 0.00000 -0.00011 -0.00011 1.88180 A29 1.87998 0.00000 0.00000 0.00001 0.00001 1.87999 A30 1.87340 0.00000 0.00000 0.00001 0.00001 1.87341 A31 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A32 1.96114 -0.00004 0.00000 -0.00017 -0.00017 1.96097 A33 1.96023 0.00007 0.00000 0.00031 0.00031 1.96053 A34 1.87459 -0.00001 0.00000 -0.00003 -0.00003 1.87456 A35 1.87454 -0.00001 0.00000 -0.00006 -0.00006 1.87447 A36 1.87968 -0.00001 0.00000 -0.00006 -0.00006 1.87962 A37 2.10115 0.00001 0.00000 0.00004 0.00004 2.10119 A38 2.13664 0.00000 0.00000 0.00000 0.00000 2.13664 A39 2.04515 0.00000 0.00000 -0.00001 -0.00001 2.04514 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09192 0.00000 0.00000 0.00001 0.00001 2.09193 A42 2.06818 0.00000 0.00000 -0.00001 -0.00001 2.06817 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09560 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08710 0.00000 0.00000 -0.00001 -0.00001 2.08709 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09557 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12193 0.00000 0.00000 0.00002 0.00002 2.12195 A53 2.09041 0.00000 0.00000 0.00000 0.00000 2.09040 A54 2.07083 0.00000 0.00000 -0.00001 -0.00001 2.07082 A55 1.94468 0.00010 0.00000 0.00045 0.00045 1.94513 A56 1.94442 0.00008 0.00000 0.00034 0.00034 1.94476 A57 1.94580 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88422 -0.00001 0.00000 -0.00006 -0.00006 1.88415 A60 1.88263 0.00000 0.00000 -0.00002 -0.00002 1.88262 D1 3.12401 -0.00042 0.00000 -0.00013 -0.00013 3.12387 D2 -0.03028 0.00043 0.00000 0.00016 0.00016 -0.03011 D3 0.01937 -0.00046 0.00000 -0.00029 -0.00029 0.01908 D4 -3.13491 0.00040 0.00000 0.00001 0.00001 -3.13491 D5 2.16566 -0.00010 0.00000 -0.00045 -0.00045 2.16521 D6 -2.04496 -0.00007 0.00000 -0.00032 -0.00032 -2.04528 D7 0.05925 -0.00009 0.00000 -0.00039 -0.00039 0.05886 D8 -1.01147 -0.00005 0.00000 -0.00024 -0.00024 -1.01171 D9 1.06110 -0.00002 0.00000 -0.00011 -0.00011 1.06099 D10 -3.11788 -0.00004 0.00000 -0.00018 -0.00018 -3.11806 D11 -1.39626 0.00154 0.00000 0.00000 0.00000 -1.39626 D12 2.88226 0.00070 0.00000 -0.00041 -0.00041 2.88184 D13 0.70371 0.00060 0.00000 -0.00086 -0.00086 0.70286 D14 1.75779 0.00069 0.00000 -0.00032 -0.00032 1.75747 D15 -0.24688 -0.00014 0.00000 -0.00073 -0.00073 -0.24761 D16 -2.42542 -0.00025 0.00000 -0.00117 -0.00117 -2.42659 D17 0.97176 0.00008 0.00000 -0.00035 -0.00035 0.97141 D18 3.06810 0.00010 0.00000 -0.00028 -0.00028 3.06782 D19 -1.10708 0.00009 0.00000 -0.00029 -0.00029 -1.10737 D20 -1.05924 -0.00034 0.00000 -0.00047 -0.00047 -1.05972 D21 1.03710 -0.00032 0.00000 -0.00040 -0.00040 1.03670 D22 -3.13808 -0.00032 0.00000 -0.00041 -0.00041 -3.13849 D23 -3.06292 0.00019 0.00000 0.00053 0.00053 -3.06240 D24 -0.96658 0.00021 0.00000 0.00060 0.00060 -0.96598 D25 1.14143 0.00020 0.00000 0.00059 0.00059 1.14202 D26 1.04900 0.00028 0.00000 0.00036 0.00036 1.04936 D27 -1.08548 0.00016 0.00000 -0.00014 -0.00014 -1.08562 D28 3.13988 0.00030 0.00000 0.00046 0.00046 3.14034 D29 -3.12042 -0.00031 0.00000 -0.00016 -0.00016 -3.12059 D30 1.02828 -0.00043 0.00000 -0.00066 -0.00066 1.02762 D31 -1.02954 -0.00029 0.00000 -0.00007 -0.00007 -1.02961 D32 -1.12647 -0.00003 0.00000 -0.00048 -0.00048 -1.12695 D33 3.02224 -0.00014 0.00000 -0.00098 -0.00098 3.02126 D34 0.96442 -0.00001 0.00000 -0.00039 -0.00039 0.96403 D35 -3.05587 -0.00014 0.00000 -0.00060 -0.00060 -3.05648 D36 -0.97202 -0.00014 0.00000 -0.00061 -0.00061 -0.97263 D37 1.11505 -0.00011 0.00000 -0.00050 -0.00050 1.11455 D38 -0.87778 -0.00005 0.00000 -0.00022 -0.00022 -0.87800 D39 1.20607 -0.00005 0.00000 -0.00023 -0.00023 1.20584 D40 -2.99004 -0.00003 0.00000 -0.00012 -0.00012 -2.99017 D41 1.16850 -0.00014 0.00000 -0.00061 -0.00061 1.16789 D42 -3.03083 -0.00014 0.00000 -0.00062 -0.00062 -3.03145 D43 -0.94376 -0.00012 0.00000 -0.00051 -0.00051 -0.94427 D44 -2.93276 0.00016 0.00000 0.00072 0.00072 -2.93204 D45 -0.85213 0.00013 0.00000 0.00058 0.00058 -0.85154 D46 1.27043 0.00014 0.00000 0.00061 0.00061 1.27104 D47 1.21130 0.00002 0.00000 0.00007 0.00007 1.21137 D48 -2.99125 -0.00002 0.00000 -0.00007 -0.00007 -2.99132 D49 -0.86869 -0.00001 0.00000 -0.00005 -0.00005 -0.86874 D50 -0.87138 0.00005 0.00000 0.00023 0.00023 -0.87114 D51 1.20926 0.00002 0.00000 0.00009 0.00009 1.20935 D52 -2.95137 0.00003 0.00000 0.00012 0.00012 -2.95125 D53 1.25433 -0.00001 0.00000 -0.00002 -0.00002 1.25431 D54 -1.86299 -0.00026 0.00000 -0.00116 -0.00116 -1.86415 D55 -2.94522 0.00008 0.00000 0.00036 0.00036 -2.94486 D56 0.22064 -0.00018 0.00000 -0.00078 -0.00078 0.21987 D57 -0.87533 0.00007 0.00000 0.00030 0.00030 -0.87503 D58 2.29054 -0.00019 0.00000 -0.00084 -0.00084 2.28970 D59 -3.11707 -0.00022 0.00000 -0.00098 -0.00098 -3.11805 D60 0.02580 -0.00016 0.00000 -0.00073 -0.00073 0.02507 D61 0.00149 0.00002 0.00000 0.00010 0.00010 0.00159 D62 -3.13882 0.00008 0.00000 0.00035 0.00035 -3.13847 D63 3.11847 0.00023 0.00000 0.00102 0.00102 3.11949 D64 -0.02811 0.00022 0.00000 0.00095 0.00095 -0.02716 D65 0.00042 -0.00002 0.00000 -0.00009 -0.00009 0.00033 D66 3.13702 -0.00003 0.00000 -0.00015 -0.00015 3.13686 D67 -0.00087 -0.00003 0.00000 -0.00014 -0.00014 -0.00101 D68 -3.14021 -0.00002 0.00000 -0.00008 -0.00008 -3.14029 D69 3.13946 -0.00009 0.00000 -0.00038 -0.00038 3.13907 D70 0.00012 -0.00007 0.00000 -0.00033 -0.00033 -0.00021 D71 -0.00167 0.00003 0.00000 0.00015 0.00015 -0.00152 D72 -3.14129 0.00002 0.00000 0.00009 0.00009 -3.14120 D73 3.13767 0.00002 0.00000 0.00010 0.00010 3.13777 D74 -0.00195 0.00001 0.00000 0.00004 0.00004 -0.00192 D75 0.00353 -0.00003 0.00000 -0.00014 -0.00014 0.00339 D76 -3.13742 -0.00002 0.00000 -0.00008 -0.00008 -3.13750 D77 -3.14003 -0.00002 0.00000 -0.00008 -0.00008 -3.14011 D78 0.00220 0.00000 0.00000 -0.00002 -0.00002 0.00218 D79 -0.00293 0.00003 0.00000 0.00011 0.00011 -0.00282 D80 -3.13959 0.00004 0.00000 0.00018 0.00018 -3.13941 D81 3.13802 0.00001 0.00000 0.00005 0.00005 3.13807 D82 0.00136 0.00003 0.00000 0.00012 0.00012 0.00148 Item Value Threshold Converged? Maximum Force 0.011322 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.030692 0.001800 NO RMS Displacement 0.008628 0.001200 NO Predicted change in Energy=-4.343828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347536 0.692077 0.301764 2 6 0 0.449770 -0.184390 0.959164 3 6 0 1.524910 0.091111 1.997903 4 1 0 2.440144 0.410424 1.471245 5 6 0 1.889013 -1.230803 2.718694 6 1 0 2.193255 -1.997231 1.993831 7 1 0 2.713342 -1.096568 3.425847 8 1 0 1.032610 -1.633191 3.274088 9 14 0 1.134628 1.450976 3.304521 10 6 0 -0.408756 0.966077 4.287012 11 1 0 -0.705728 1.761698 4.980292 12 1 0 -1.246338 0.787232 3.603115 13 1 0 -0.263723 0.050878 4.872127 14 6 0 0.876160 3.172875 2.547231 15 1 0 0.873027 3.925406 3.345087 16 1 0 1.673137 3.443295 1.844483 17 1 0 -0.077874 3.254836 2.016073 18 6 0 2.637592 1.573811 4.457880 19 6 0 3.840995 2.146391 4.001645 20 6 0 4.969986 2.224809 4.817837 21 6 0 4.923376 1.729444 6.122555 22 6 0 3.743158 1.159787 6.601241 23 6 0 2.618594 1.083567 5.776198 24 1 0 1.709922 0.636933 6.173213 25 1 0 3.696908 0.775042 7.617183 26 1 0 5.800769 1.789053 6.761604 27 1 0 5.884584 2.673607 4.437837 28 1 0 3.903348 2.542246 2.989241 29 6 0 -1.370839 0.303644 -0.730314 30 1 0 -2.370147 0.675094 -0.464879 31 1 0 -1.131077 0.730924 -1.714055 32 1 0 -1.433813 -0.784359 -0.842722 33 1 0 -0.246622 1.761415 0.483503 34 1 0 0.307102 -1.245483 0.730970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596941 1.520133 0.000000 4 H 3.036145 2.139538 1.103170 0.000000 5 C 3.813289 2.502469 1.549054 2.133894 0.000000 6 H 4.068303 2.719683 2.192686 2.476056 1.097908 7 H 4.725264 3.469921 2.204989 2.483170 1.094350 8 H 4.018257 2.792419 2.200960 3.067208 1.097181 9 Si 3.433553 2.940094 1.925825 2.479520 2.846793 10 C 3.995125 3.624253 3.121642 4.043949 3.544805 11 H 4.812589 4.614315 4.081820 4.902639 4.560983 12 H 3.422838 3.288055 3.277363 4.275162 3.832113 13 H 4.615884 3.984433 3.385557 4.359607 3.303673 14 C 3.562852 3.738314 3.196859 3.351854 4.521908 15 H 4.604998 4.770974 4.116027 4.280448 5.292550 16 H 3.745972 3.929442 3.358965 3.150541 4.760046 17 H 3.095046 3.636446 3.546605 3.837699 4.948059 18 C 5.192470 4.485404 3.080251 3.211299 3.383932 19 C 5.774768 5.117581 3.688280 3.373261 4.106292 20 C 7.142844 6.412952 4.936927 4.570752 5.083311 21 C 7.920875 7.094824 5.589854 5.435158 5.436607 22 C 7.525686 6.669801 5.220480 5.345676 4.922087 23 C 6.238640 5.432802 4.056678 4.360916 3.903451 24 H 6.221744 5.426681 4.214898 4.763721 3.931184 25 H 8.359412 7.469514 6.063138 6.283706 5.593486 26 H 8.985241 8.136091 6.622600 6.417345 6.384864 27 H 7.737757 7.057373 5.623996 5.078074 5.845037 28 H 5.358701 4.845922 3.556372 2.998323 4.285632 29 C 1.504397 2.531230 3.984181 4.402483 4.987667 30 H 2.163096 3.273918 4.645191 5.192064 5.648719 31 H 2.163093 3.237742 4.608932 4.796090 5.711268 32 H 2.160950 2.674815 4.194000 4.667921 4.891234 33 H 1.089357 2.120701 2.867342 3.165363 4.302370 34 H 2.089715 1.094689 2.207862 2.799982 2.540414 6 7 8 9 10 6 H 0.000000 7 H 1.769846 0.000000 8 H 1.765979 1.770834 0.000000 9 Si 3.837803 2.999506 3.086004 0.000000 10 C 4.561835 3.839740 3.140023 1.892736 0.000000 11 H 5.608262 4.719748 4.178304 2.508320 1.096286 12 H 4.708910 4.388529 3.340705 2.489722 1.096013 13 H 4.303032 3.503038 2.659004 2.524490 1.095894 14 C 5.363859 4.730258 4.863237 1.898744 3.089952 15 H 6.216633 5.349159 5.561341 2.488551 3.359735 16 H 5.467371 4.918647 5.312698 2.528050 4.054236 17 H 5.722127 5.358457 5.168036 2.526692 3.241152 18 C 4.361343 2.863870 3.776532 1.898480 3.111072 19 C 4.890395 3.481369 4.764621 2.879932 4.419837 20 C 5.788857 4.249897 5.724531 4.195106 5.549509 21 C 6.195808 4.488077 5.878703 4.730061 5.690657 22 C 5.796308 4.029241 5.120326 4.213975 4.757265 23 C 4.896788 3.207198 4.019537 2.906258 3.375845 24 H 4.963835 3.399984 3.743947 3.036943 2.855677 25 H 6.447368 4.694424 5.635649 5.061741 5.289897 26 H 7.076847 5.383892 6.827141 5.817095 6.734916 27 H 6.435511 5.029425 6.591242 5.034016 6.522617 28 H 4.951980 3.853272 5.075091 2.992671 4.771033 29 C 5.041603 5.992895 5.056000 4.886064 5.151502 30 H 5.831914 6.642168 5.557591 5.205172 5.148999 31 H 5.678242 6.673670 5.928925 5.553197 6.048954 32 H 4.761587 5.959618 4.873590 5.365932 5.516243 33 H 4.728796 5.058344 4.576807 3.156322 3.889156 34 H 2.391133 3.615871 2.672850 3.818226 4.248397 11 12 13 14 15 11 H 0.000000 12 H 1.771569 0.000000 13 H 1.770302 1.765826 0.000000 14 C 3.227007 3.363210 4.056025 0.000000 15 H 3.138152 3.795580 4.316946 1.096762 0.000000 16 H 4.280194 4.320971 4.942322 1.096428 1.767602 17 H 3.377907 3.158018 4.296153 1.095002 1.766396 18 C 3.389101 4.053917 3.302810 3.051266 3.143564 19 C 4.666737 5.280824 4.690163 3.458212 3.522044 20 C 5.696893 6.494987 5.667507 4.776388 4.673980 21 C 5.743920 6.730581 5.593492 5.589847 5.379768 22 C 4.773087 5.832892 4.502734 5.357909 5.146731 23 C 3.484889 4.443851 3.192420 4.222264 4.127149 24 H 2.919508 3.920136 2.435480 4.502655 4.417324 25 H 5.225886 6.367776 4.873022 6.277788 6.012478 26 H 6.745986 7.787260 6.585548 6.627795 6.365471 27 H 6.675182 7.423289 6.698432 5.376613 5.279849 28 H 5.081055 5.475051 5.207365 3.123608 3.350015 29 C 5.931214 4.362105 5.716374 4.901407 5.895844 30 H 5.796627 4.221860 5.771508 5.084312 5.966452 31 H 6.786582 5.318717 6.677766 5.305722 6.309997 32 H 6.396874 4.719164 5.892897 5.699777 6.711270 33 H 4.520165 3.417667 4.710229 2.740772 3.758342 34 H 5.303366 3.846339 4.376708 4.810875 5.821681 16 17 18 19 20 16 H 0.000000 17 H 1.769463 0.000000 18 C 3.354844 4.020202 0.000000 19 C 3.321884 4.530859 1.408609 0.000000 20 C 4.603775 5.864446 2.448148 1.395327 0.000000 21 C 5.639436 6.648498 2.831992 2.417365 1.396370 22 C 5.667992 6.325605 2.446975 2.782240 2.412449 23 C 4.681942 5.111154 1.406650 2.402686 2.783870 24 H 5.158965 5.227949 2.163488 3.396417 3.871229 25 H 6.673775 7.195192 3.426569 3.869558 3.399837 26 H 6.629625 7.695910 3.919077 3.403789 2.158313 27 H 5.005416 6.461708 3.428252 2.155104 1.087340 28 H 2.663869 4.159924 2.167234 1.088829 2.140618 29 C 5.074719 4.233667 6.678188 7.276700 8.641696 30 H 5.417033 4.250260 7.079456 7.790561 9.175307 31 H 5.280509 4.625281 7.280529 7.706768 9.062024 32 H 5.894681 5.130924 7.087572 7.738267 9.061217 33 H 2.892484 2.146521 4.914220 5.406861 6.798101 34 H 5.009051 4.696016 5.222016 5.889866 7.105483 21 22 23 24 25 21 C 0.000000 22 C 1.395193 0.000000 23 C 2.418499 1.396835 0.000000 24 H 3.394471 2.142576 1.087560 0.000000 25 H 2.156158 1.087339 2.155730 2.460129 0.000000 26 H 1.087085 2.157650 3.405138 4.290525 2.487260 27 H 2.157230 3.399657 3.871192 4.958565 4.301013 28 H 3.393930 3.870839 3.397862 4.310338 4.958172 29 C 9.413387 8.979846 7.671933 7.567090 9.776756 30 H 9.884403 9.356147 8.000340 7.791835 10.106378 31 H 9.953186 9.648121 8.383811 8.383860 10.506350 32 H 9.759516 9.273258 7.982560 7.818343 10.016287 33 H 7.650413 7.328507 6.056531 6.120893 8.210588 34 H 7.696062 7.214699 6.018455 5.927006 7.936827 26 27 28 29 30 26 H 0.000000 27 H 2.487841 0.000000 28 H 4.289315 2.457841 0.000000 29 C 10.476986 9.217791 6.831067 0.000000 30 H 10.964800 9.806695 7.400942 1.098657 0.000000 31 H 11.000315 9.530965 7.123715 1.099000 1.760355 32 H 10.806822 9.664407 7.364477 1.095606 1.774680 33 H 8.717009 7.352587 4.910262 2.205065 2.566882 34 H 8.703868 7.759409 5.690312 2.711205 3.505187 31 32 33 34 31 H 0.000000 32 H 1.773965 0.000000 33 H 2.583299 3.106326 0.000000 34 H 3.457266 2.391637 3.067456 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2600714 0.3025935 0.2982188 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6837351031 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000646 -0.000034 0.000796 Rot= 1.000000 -0.000048 -0.000012 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936891737 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011400010 -0.011087187 0.006945862 2 6 -0.012394787 0.011588195 -0.006008871 3 6 0.000720164 -0.002416395 -0.001358242 4 1 -0.000600361 0.002089854 0.000150195 5 6 -0.000027027 0.000000807 -0.000075964 6 1 -0.000010839 -0.000028685 -0.000008631 7 1 -0.000005606 0.000053427 -0.000051318 8 1 0.000021052 0.000028913 0.000006570 9 14 -0.000429156 0.000417995 -0.000091627 10 6 -0.000008899 -0.000038236 -0.000040158 11 1 0.000109858 -0.000062037 0.000121170 12 1 -0.000013200 0.000160805 0.000003735 13 1 -0.000036940 -0.000081493 -0.000094493 14 6 0.000079974 -0.000017965 -0.000017458 15 1 0.000115346 -0.000000421 -0.000006856 16 1 -0.000030492 -0.000033789 -0.000052650 17 1 -0.000035223 -0.000002360 0.000047474 18 6 0.000292113 -0.000757291 -0.000295433 19 6 -0.000015144 0.000053342 0.000014151 20 6 -0.000018833 0.000061831 0.000021269 21 6 -0.000027100 0.000094639 0.000039107 22 6 -0.000016026 0.000035127 0.000021920 23 6 -0.000141212 0.000372249 0.000146324 24 1 0.000018469 -0.000063025 -0.000022170 25 1 0.000007341 -0.000031973 -0.000009822 26 1 -0.000009935 0.000023289 0.000011068 27 1 0.000017764 -0.000056673 -0.000018301 28 1 -0.000008766 0.000029809 0.000012384 29 6 0.000793791 -0.000566080 0.000752888 30 1 0.000022743 -0.000016597 0.000143382 31 1 0.000062850 0.000094217 0.000017715 32 1 -0.000001975 0.000002484 -0.000098892 33 1 0.000453962 -0.000576559 0.000307976 34 1 -0.000283916 0.000729783 -0.000512305 ------------------------------------------------------------------- Cartesian Forces: Max 0.012394787 RMS 0.002510027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019270894 RMS 0.001477804 Search for a local minimum. Step number 36 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00842934 RMS(Int)= 0.00001008 Iteration 2 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01927 0.00000 -0.05000 -0.05000 2.51061 R2 2.84290 -0.00103 0.00000 -0.00267 -0.00267 2.84023 R3 2.05859 -0.00047 0.00000 -0.00123 -0.00123 2.05736 R4 2.87264 -0.00112 0.00000 -0.00291 -0.00291 2.86972 R5 2.06866 -0.00056 0.00000 -0.00146 -0.00146 2.06720 R6 2.08469 0.00003 0.00000 0.00009 0.00009 2.08478 R7 2.92729 -0.00011 0.00000 -0.00028 -0.00028 2.92701 R8 3.63928 -0.00004 0.00000 -0.00012 -0.00012 3.63917 R9 2.07474 0.00002 0.00000 0.00006 0.00006 2.07480 R10 2.06802 -0.00003 0.00000 -0.00008 -0.00008 2.06794 R11 2.07337 -0.00002 0.00000 -0.00006 -0.00006 2.07331 R12 3.57675 -0.00004 0.00000 -0.00011 -0.00011 3.57664 R13 3.58811 -0.00005 0.00000 -0.00014 -0.00014 3.58797 R14 3.58761 0.00002 0.00000 0.00004 0.00004 3.58765 R15 2.07168 0.00000 0.00000 0.00001 0.00001 2.07169 R16 2.07116 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07094 0.00001 0.00000 0.00003 0.00003 2.07097 R18 2.07258 -0.00001 0.00000 -0.00002 -0.00002 2.07256 R19 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R20 2.06925 0.00001 0.00000 0.00002 0.00002 2.06927 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65818 0.00001 0.00000 0.00003 0.00003 2.65821 R23 2.63679 0.00000 0.00000 0.00001 0.00001 2.63679 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63876 0.00001 0.00000 0.00001 0.00001 2.63877 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63653 0.00001 0.00000 0.00002 0.00002 2.63655 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63964 0.00001 0.00000 0.00002 0.00002 2.63965 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07616 0.00001 0.00000 0.00003 0.00003 2.07619 R33 2.07681 0.00003 0.00000 0.00008 0.00008 2.07689 R34 2.07040 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17253 -0.00082 0.00000 -0.00212 -0.00212 2.17040 A2 2.09381 -0.00025 0.00000 -0.00064 -0.00064 2.09318 A3 2.01631 0.00106 0.00000 0.00276 0.00276 2.01907 A4 2.25294 -0.00046 0.00000 -0.00121 -0.00121 2.25173 A5 2.03662 -0.00050 0.00000 -0.00131 -0.00131 2.03532 A6 1.99357 0.00097 0.00000 0.00252 0.00252 1.99608 A7 1.88916 0.00007 0.00000 0.00015 0.00015 1.88932 A8 1.90661 0.00014 0.00000 -0.00013 -0.00013 1.90648 A9 2.03561 -0.00025 0.00000 -0.00022 -0.00022 2.03539 A10 1.84850 0.00057 0.00000 0.00010 0.00010 1.84860 A11 1.86257 -0.00069 0.00000 -0.00055 -0.00055 1.86202 A12 1.91189 0.00024 0.00000 0.00067 0.00067 1.91255 A13 1.93226 0.00004 0.00000 0.00010 0.00010 1.93236 A14 1.95309 -0.00010 0.00000 -0.00025 -0.00025 1.95284 A15 1.94448 0.00000 0.00000 0.00000 0.00000 1.94448 A16 1.87918 0.00003 0.00000 0.00007 0.00007 1.87925 A17 1.86971 0.00000 0.00000 -0.00001 -0.00001 1.86970 A18 1.88162 0.00004 0.00000 0.00010 0.00010 1.88172 A19 1.91403 0.00011 0.00000 0.00027 0.00027 1.91430 A20 1.97941 -0.00009 0.00000 -0.00024 -0.00024 1.97918 A21 1.87280 -0.00002 0.00000 -0.00005 -0.00005 1.87275 A22 1.90536 0.00007 0.00000 0.00018 0.00018 1.90554 A23 1.92492 -0.00003 0.00000 -0.00008 -0.00008 1.92484 A24 1.86648 -0.00004 0.00000 -0.00010 -0.00010 1.86638 A25 1.94253 -0.00002 0.00000 -0.00005 -0.00005 1.94247 A26 1.91884 -0.00002 0.00000 -0.00006 -0.00006 1.91878 A27 1.96403 0.00000 0.00000 0.00001 0.00001 1.96404 A28 1.88180 0.00002 0.00000 0.00006 0.00006 1.88186 A29 1.87999 0.00000 0.00000 -0.00001 -0.00001 1.87998 A30 1.87341 0.00002 0.00000 0.00006 0.00006 1.87348 A31 1.90973 -0.00001 0.00000 -0.00001 -0.00001 1.90972 A32 1.96097 -0.00001 0.00000 -0.00003 -0.00003 1.96094 A33 1.96053 -0.00002 0.00000 -0.00005 -0.00005 1.96048 A34 1.87456 0.00000 0.00000 -0.00001 -0.00001 1.87455 A35 1.87447 0.00003 0.00000 0.00009 0.00009 1.87456 A36 1.87962 0.00001 0.00000 0.00003 0.00003 1.87965 A37 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A38 2.13664 0.00000 0.00000 0.00001 0.00001 2.13665 A39 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A42 2.06817 0.00000 0.00000 0.00000 0.00000 2.06817 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09516 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09040 0.00000 0.00000 0.00000 0.00000 2.09041 A54 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A55 1.94513 -0.00018 0.00000 -0.00046 -0.00046 1.94468 A56 1.94476 -0.00013 0.00000 -0.00034 -0.00034 1.94442 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94580 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85829 A59 1.88415 0.00002 0.00000 0.00006 0.00006 1.88421 A60 1.88262 0.00001 0.00000 0.00002 0.00002 1.88264 D1 3.12387 -0.00039 0.00000 -0.00001 -0.00001 3.12386 D2 -0.03011 0.00041 0.00000 0.00007 0.00007 -0.03005 D3 0.01908 -0.00043 0.00000 -0.00011 -0.00011 0.01897 D4 -3.13491 0.00038 0.00000 -0.00003 -0.00003 -3.13494 D5 2.16521 -0.00005 0.00000 -0.00012 -0.00012 2.16509 D6 -2.04528 -0.00010 0.00000 -0.00025 -0.00025 -2.04553 D7 0.05886 -0.00006 0.00000 -0.00017 -0.00017 0.05869 D8 -1.01171 -0.00003 0.00000 -0.00009 -0.00009 -1.01180 D9 1.06099 -0.00008 0.00000 -0.00022 -0.00022 1.06077 D10 -3.11806 -0.00005 0.00000 -0.00013 -0.00013 -3.11819 D11 -1.39626 0.00151 0.00000 0.00000 0.00000 -1.39626 D12 2.88184 0.00073 0.00000 -0.00013 -0.00013 2.88171 D13 0.70286 0.00049 0.00000 -0.00075 -0.00075 0.70210 D14 1.75747 0.00073 0.00000 -0.00006 -0.00006 1.75742 D15 -0.24761 -0.00005 0.00000 -0.00019 -0.00019 -0.24780 D16 -2.42659 -0.00029 0.00000 -0.00081 -0.00081 -2.42740 D17 0.97141 0.00016 0.00000 0.00001 0.00001 0.97141 D18 3.06782 0.00015 0.00000 -0.00001 -0.00001 3.06782 D19 -1.10737 0.00014 0.00000 -0.00005 -0.00005 -1.10742 D20 -1.05972 -0.00029 0.00000 -0.00016 -0.00016 -1.05988 D21 1.03670 -0.00029 0.00000 -0.00017 -0.00017 1.03653 D22 -3.13849 -0.00031 0.00000 -0.00022 -0.00022 -3.13871 D23 -3.06240 0.00011 0.00000 0.00011 0.00011 -3.06229 D24 -0.96598 0.00011 0.00000 0.00010 0.00010 -0.96588 D25 1.14202 0.00009 0.00000 0.00005 0.00005 1.14207 D26 1.04936 0.00026 0.00000 0.00017 0.00017 1.04953 D27 -1.08562 0.00016 0.00000 -0.00009 -0.00009 -1.08571 D28 3.14034 0.00027 0.00000 0.00020 0.00020 3.14054 D29 -3.12059 -0.00035 0.00000 -0.00020 -0.00020 -3.12078 D30 1.02762 -0.00045 0.00000 -0.00046 -0.00046 1.02716 D31 -1.02961 -0.00034 0.00000 -0.00017 -0.00017 -1.02977 D32 -1.12695 0.00006 0.00000 -0.00004 -0.00004 -1.12699 D33 3.02126 -0.00004 0.00000 -0.00030 -0.00030 3.02095 D34 0.96403 0.00008 0.00000 -0.00001 -0.00001 0.96402 D35 -3.05648 -0.00010 0.00000 -0.00026 -0.00026 -3.05673 D36 -0.97263 -0.00010 0.00000 -0.00025 -0.00025 -0.97289 D37 1.11455 -0.00008 0.00000 -0.00021 -0.00021 1.11433 D38 -0.87800 -0.00010 0.00000 -0.00025 -0.00025 -0.87826 D39 1.20584 -0.00010 0.00000 -0.00025 -0.00025 1.20559 D40 -2.99017 -0.00008 0.00000 -0.00021 -0.00021 -2.99037 D41 1.16789 -0.00012 0.00000 -0.00031 -0.00031 1.16758 D42 -3.03145 -0.00012 0.00000 -0.00031 -0.00031 -3.03176 D43 -0.94427 -0.00010 0.00000 -0.00027 -0.00027 -0.94454 D44 -2.93204 0.00014 0.00000 0.00037 0.00037 -2.93167 D45 -0.85154 0.00012 0.00000 0.00032 0.00032 -0.85122 D46 1.27104 0.00011 0.00000 0.00030 0.00030 1.27134 D47 1.21137 0.00002 0.00000 0.00005 0.00005 1.21141 D48 -2.99132 0.00000 0.00000 0.00000 0.00000 -2.99132 D49 -0.86874 -0.00001 0.00000 -0.00002 -0.00002 -0.86876 D50 -0.87114 0.00004 0.00000 0.00010 0.00010 -0.87104 D51 1.20935 0.00002 0.00000 0.00006 0.00006 1.20941 D52 -2.95125 0.00001 0.00000 0.00003 0.00003 -2.95122 D53 1.25431 -0.00004 0.00000 -0.00010 -0.00010 1.25421 D54 -1.86415 -0.00028 0.00000 -0.00073 -0.00073 -1.86488 D55 -2.94486 0.00006 0.00000 0.00015 0.00015 -2.94471 D56 0.21987 -0.00019 0.00000 -0.00048 -0.00048 0.21939 D57 -0.87503 0.00010 0.00000 0.00026 0.00026 -0.87477 D58 2.28970 -0.00014 0.00000 -0.00037 -0.00037 2.28933 D59 -3.11805 -0.00021 0.00000 -0.00055 -0.00055 -3.11860 D60 0.02507 -0.00016 0.00000 -0.00041 -0.00041 0.02466 D61 0.00159 0.00002 0.00000 0.00005 0.00005 0.00164 D62 -3.13847 0.00007 0.00000 0.00018 0.00018 -3.13829 D63 3.11949 0.00022 0.00000 0.00057 0.00057 3.12005 D64 -0.02716 0.00021 0.00000 0.00053 0.00053 -0.02663 D65 0.00033 -0.00002 0.00000 -0.00004 -0.00004 0.00028 D66 3.13686 -0.00003 0.00000 -0.00008 -0.00008 3.13679 D67 -0.00101 -0.00003 0.00000 -0.00007 -0.00007 -0.00108 D68 -3.14029 -0.00002 0.00000 -0.00005 -0.00005 -3.14034 D69 3.13907 -0.00008 0.00000 -0.00020 -0.00020 3.13887 D70 -0.00021 -0.00007 0.00000 -0.00018 -0.00018 -0.00039 D71 -0.00152 0.00003 0.00000 0.00008 0.00008 -0.00144 D72 -3.14120 0.00002 0.00000 0.00005 0.00005 -3.14115 D73 3.13777 0.00002 0.00000 0.00005 0.00005 3.13782 D74 -0.00192 0.00001 0.00000 0.00002 0.00002 -0.00190 D75 0.00339 -0.00003 0.00000 -0.00007 -0.00007 0.00332 D76 -3.13750 -0.00002 0.00000 -0.00005 -0.00005 -3.13754 D77 -3.14011 -0.00002 0.00000 -0.00004 -0.00004 -3.14015 D78 0.00218 -0.00001 0.00000 -0.00001 -0.00001 0.00217 D79 -0.00282 0.00002 0.00000 0.00006 0.00006 -0.00276 D80 -3.13941 0.00003 0.00000 0.00009 0.00009 -3.13932 D81 3.13807 0.00001 0.00000 0.00003 0.00003 3.13810 D82 0.00148 0.00002 0.00000 0.00006 0.00006 0.00154 Item Value Threshold Converged? Maximum Force 0.019271 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.030711 0.001800 NO RMS Displacement 0.008424 0.001200 NO Predicted change in Energy=-2.101043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335230 0.684136 0.314746 2 6 0 0.445863 -0.177952 0.956431 3 6 0 1.520621 0.094889 1.994013 4 1 0 2.435787 0.414891 1.467557 5 6 0 1.884337 -1.228473 2.712021 6 1 0 2.187793 -1.993780 1.985601 7 1 0 2.709104 -1.095786 3.418889 8 1 0 1.028046 -1.631404 3.267136 9 14 0 1.131765 1.453327 3.302448 10 6 0 -0.411431 0.968637 4.285224 11 1 0 -0.707176 1.763675 4.979703 12 1 0 -1.249542 0.791496 3.601574 13 1 0 -0.266908 0.052553 4.869108 14 6 0 0.874614 3.176185 2.547079 15 1 0 0.872638 3.927886 3.345707 16 1 0 1.671538 3.446524 1.844230 17 1 0 -0.079605 3.259558 2.016449 18 6 0 2.635370 1.573730 4.455263 19 6 0 3.838980 2.145994 3.999141 20 6 0 4.968214 2.223223 4.815116 21 6 0 4.921632 1.727027 6.119528 22 6 0 3.741222 1.157645 6.598098 23 6 0 2.616410 1.082608 5.773271 24 1 0 1.707573 0.636244 6.170214 25 1 0 3.695007 0.772222 7.613784 26 1 0 5.799201 1.785751 6.758416 27 1 0 5.882972 2.671764 4.435198 28 1 0 3.901266 2.542652 2.987047 29 6 0 -1.357957 0.297096 -0.716368 30 1 0 -2.357089 0.668034 -0.449500 31 1 0 -1.118606 0.726078 -1.699517 32 1 0 -1.420890 -0.790736 -0.830571 33 1 0 -0.232475 1.752075 0.499754 34 1 0 0.300830 -1.237142 0.724621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571252 1.518593 0.000000 4 H 3.013304 2.138343 1.103216 0.000000 5 C 3.785694 2.500979 1.548906 2.133877 0.000000 6 H 4.040870 2.718592 2.192652 2.476200 1.097937 7 H 4.698063 3.468195 2.204647 2.482850 1.094308 8 H 3.992098 2.791203 2.200808 3.067172 1.097151 9 Si 3.416152 2.938593 1.925764 2.479042 2.847283 10 C 3.981386 3.623600 3.121844 4.043826 3.545816 11 H 4.802663 4.613690 4.081945 4.902307 4.561938 12 H 3.413317 3.288009 3.277700 4.275220 3.833115 13 H 4.598453 3.983743 3.385738 4.359632 3.304831 14 C 3.557716 3.736873 3.196498 3.350728 4.521920 15 H 4.600824 4.769558 4.115681 4.279254 5.292743 16 H 3.741286 3.927759 3.358373 3.149088 4.759616 17 H 3.097408 3.635412 3.546316 3.836744 4.948061 18 C 5.172980 4.483765 3.080160 3.210783 3.384565 19 C 5.756373 5.115863 3.688138 3.372624 4.106621 20 C 7.123808 6.411454 4.937036 4.570493 5.084045 21 C 7.900488 7.093590 5.590225 5.435252 5.437945 22 C 7.504810 6.668704 5.220930 5.345867 4.923736 23 C 6.218235 5.431595 4.056985 4.360922 3.904904 24 H 6.201761 5.425713 4.215290 4.763851 3.932876 25 H 8.338256 7.468608 6.063708 6.284062 5.595408 26 H 8.964691 8.134949 6.623050 6.417555 6.386315 27 H 7.719768 7.055838 5.624035 5.077741 5.845534 28 H 5.342581 4.844058 3.556000 2.997307 4.285444 29 C 1.502986 2.505532 3.958948 4.379029 4.959201 30 H 2.161537 3.247903 4.619079 5.168253 5.619755 31 H 2.161641 3.212303 4.583240 4.770838 5.683273 32 H 2.160013 2.655870 4.173140 4.648535 4.864781 33 H 1.088706 2.096115 2.837679 3.137566 4.273018 34 H 2.064916 1.093917 2.207613 2.799859 2.541127 6 7 8 9 10 6 H 0.000000 7 H 1.769880 0.000000 8 H 1.765973 1.770839 0.000000 9 Si 3.838206 2.999922 3.086676 0.000000 10 C 4.562910 3.840588 3.141466 1.892677 0.000000 11 H 5.609275 4.720554 4.179766 2.508227 1.096291 12 H 4.710032 4.389314 3.342110 2.489602 1.095986 13 H 4.304375 3.504064 2.660626 2.524455 1.095909 14 C 5.363603 4.730237 4.863634 1.898670 3.090037 15 H 6.216562 5.349322 5.562017 2.488466 3.359863 16 H 5.466572 4.918198 5.312635 2.527962 4.054274 17 H 5.721852 5.358428 5.168424 2.526594 3.241259 18 C 4.361958 2.864580 3.777303 1.898501 3.110956 19 C 4.890654 3.481731 4.765073 2.879963 4.419730 20 C 5.789647 4.250747 5.725322 4.195146 5.549356 21 C 6.197389 4.489655 5.880069 4.730110 5.690465 22 C 5.798254 4.031201 5.122053 4.214024 4.757062 23 C 4.898399 3.208910 4.021128 2.906298 3.375662 24 H 4.965745 3.401879 3.745911 3.036982 2.855495 25 H 6.449722 4.696658 5.637681 5.061791 5.289681 26 H 7.078622 5.385573 6.828610 5.817145 6.734709 27 H 6.436006 5.029985 6.591808 5.034052 6.522472 28 H 4.951576 3.853047 5.075095 2.992699 4.770969 29 C 5.012094 5.965019 5.027964 4.866874 5.134471 30 H 5.802664 6.613759 5.528104 5.183233 5.127724 31 H 5.648892 6.645948 5.901989 5.532876 6.031256 32 H 4.732940 5.933617 4.847186 5.351048 5.503250 33 H 4.700730 5.028374 4.549202 3.131372 3.869829 34 H 2.392321 3.616469 2.673699 3.817626 4.248608 11 12 13 14 15 11 H 0.000000 12 H 1.771591 0.000000 13 H 1.770313 1.765856 0.000000 14 C 3.227213 3.363144 4.056102 0.000000 15 H 3.138402 3.795531 4.317120 1.096752 0.000000 16 H 4.280357 4.320896 4.942317 1.096435 1.767593 17 H 3.378222 3.157959 4.296233 1.095012 1.766453 18 C 3.388766 4.053790 3.302796 3.051113 3.143309 19 C 4.666391 5.280699 4.690166 3.457925 3.521548 20 C 5.696344 6.494845 5.667559 4.775949 4.673198 21 C 5.743172 6.730430 5.593600 5.589348 5.378868 22 C 4.772286 5.832747 4.502859 5.357490 5.145974 23 C 3.484226 4.443714 3.192498 4.221994 4.126671 24 H 2.918806 3.920018 2.435600 4.502469 4.416997 25 H 5.224995 6.367633 4.873186 6.277353 6.011694 26 H 6.745165 7.787102 6.585677 6.627234 6.364460 27 H 6.674666 7.423145 6.698475 5.376159 5.279042 28 H 5.080869 5.474944 5.207343 3.123390 3.349642 29 C 5.917736 4.347506 5.696290 4.891177 5.887159 30 H 5.779178 4.201561 5.747631 5.070918 5.954945 31 H 6.771844 5.303111 6.657766 5.292403 6.298485 32 H 6.386994 4.709218 5.876151 5.693358 6.705741 33 H 4.505044 3.402708 4.688369 2.728603 3.748983 34 H 5.303462 3.846542 4.377488 4.809162 5.820187 16 17 18 19 20 16 H 0.000000 17 H 1.769496 0.000000 18 C 3.354672 4.020064 0.000000 19 C 3.321570 4.530607 1.408620 0.000000 20 C 4.603336 5.864043 2.448162 1.395331 0.000000 21 C 5.638968 6.648028 2.832009 2.417376 1.396378 22 C 5.667611 6.325207 2.446993 2.782259 2.412466 23 C 4.681693 5.110901 1.406665 2.402708 2.783891 24 H 5.158790 5.227766 2.163503 3.396439 3.871250 25 H 6.673386 7.194768 3.426588 3.869577 3.399854 26 H 6.629103 7.695369 3.919094 3.403798 2.158318 27 H 5.004952 6.461282 3.428265 2.155106 1.087340 28 H 2.663589 4.159729 2.167247 1.088830 2.140618 29 C 5.064918 4.228315 6.657493 7.256901 8.621352 30 H 5.404723 4.240735 7.057027 7.769559 9.153953 31 H 5.267245 4.615891 7.258936 7.685605 9.040534 32 H 5.888297 5.129274 7.069935 7.721188 9.043140 33 H 2.881672 2.143884 4.889007 5.383087 6.774326 34 H 5.006904 4.694024 5.221950 5.889533 7.105684 21 22 23 24 25 21 C 0.000000 22 C 1.395204 0.000000 23 C 2.418516 1.396843 0.000000 24 H 3.394489 2.142585 1.087561 0.000000 25 H 2.156169 1.087339 2.155736 2.460138 0.000000 26 H 1.087085 2.157660 3.405155 4.290544 2.487273 27 H 2.157236 3.399675 3.871212 4.958586 4.301031 28 H 3.393939 3.870858 3.397886 4.310363 4.958191 29 C 9.391880 8.957878 7.650361 7.545694 9.754466 30 H 9.861712 9.332617 7.976869 7.768082 10.082424 31 H 9.930953 9.625725 8.361819 8.362297 10.483824 32 H 9.740153 9.253578 7.963663 7.799650 9.996118 33 H 7.625438 7.302972 6.031112 6.096144 8.185025 34 H 7.696956 7.215887 6.019303 5.928152 7.938422 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289322 2.457838 0.000000 29 C 10.455305 9.198300 6.813019 0.000000 30 H 10.942048 9.786409 7.381806 1.098670 0.000000 31 H 10.977959 9.510127 7.103727 1.099043 1.760610 32 H 10.787063 9.646949 7.349220 1.095619 1.774737 33 H 8.692128 7.330227 4.888707 2.205136 2.567141 34 H 8.704979 7.759397 5.689337 2.679908 3.474591 31 32 33 34 31 H 0.000000 32 H 1.774025 0.000000 33 H 2.583543 3.106120 0.000000 34 H 3.427167 2.362672 3.044733 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2608306 0.3035349 0.2991793 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7693602050 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000887 -0.000489 -0.000699 Rot= 1.000000 0.000069 0.000013 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937115091 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004549338 0.006777327 -0.006338533 2 6 0.003570238 -0.006411504 0.007257993 3 6 0.001765649 -0.002797540 -0.000460944 4 1 -0.000610307 0.002001055 0.000168912 5 6 0.000195511 0.000114062 0.000092766 6 1 -0.000030198 0.000002145 0.000000818 7 1 0.000014591 -0.000031792 0.000014261 8 1 -0.000003076 0.000004824 0.000023553 9 14 -0.000194276 0.000261697 -0.000027563 10 6 -0.000002903 -0.000020107 -0.000025637 11 1 0.000089530 -0.000068871 0.000112210 12 1 -0.000071709 0.000158673 0.000026848 13 1 -0.000035334 -0.000074324 -0.000116497 14 6 0.000047845 0.000025147 0.000014139 15 1 0.000108125 0.000017764 -0.000009838 16 1 -0.000036648 -0.000040885 -0.000050974 17 1 -0.000026531 0.000060301 0.000062048 18 6 0.000273975 -0.000718689 -0.000267652 19 6 -0.000024078 0.000053379 0.000024362 20 6 -0.000023781 0.000056918 0.000025824 21 6 -0.000033600 0.000084777 0.000033930 22 6 -0.000013489 0.000038013 0.000012957 23 6 -0.000129204 0.000375661 0.000130732 24 1 0.000019165 -0.000064496 -0.000022406 25 1 0.000007415 -0.000030739 -0.000009216 26 1 -0.000009867 0.000022723 0.000011318 27 1 0.000017462 -0.000054563 -0.000017317 28 1 -0.000006871 0.000023061 0.000011869 29 6 -0.000499903 0.000330228 -0.000404824 30 1 -0.000030602 -0.000075664 -0.000034816 31 1 -0.000089631 0.000034409 0.000011309 32 1 0.000075654 0.000005662 -0.000017968 33 1 -0.000220469 0.000344771 -0.000227534 34 1 0.000456653 -0.000403426 -0.000004131 ------------------------------------------------------------------- Cartesian Forces: Max 0.007257993 RMS 0.001505486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011317258 RMS 0.000881866 Search for a local minimum. Step number 37 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00860412 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01132 0.00000 0.05000 0.05000 2.56061 R2 2.84023 0.00060 0.00000 0.00266 0.00266 2.84290 R3 2.05736 0.00028 0.00000 0.00122 0.00122 2.05858 R4 2.86972 0.00064 0.00000 0.00283 0.00283 2.87256 R5 2.06720 0.00033 0.00000 0.00147 0.00147 2.06867 R6 2.08478 -0.00001 0.00000 -0.00003 -0.00003 2.08474 R7 2.92701 0.00003 0.00000 0.00013 0.00013 2.92714 R8 3.63917 0.00002 0.00000 0.00010 0.00010 3.63927 R9 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07475 R10 2.06794 0.00002 0.00000 0.00007 0.00007 2.06802 R11 2.07331 0.00001 0.00000 0.00006 0.00006 2.07338 R12 3.57664 0.00001 0.00000 0.00006 0.00006 3.57670 R13 3.58797 0.00004 0.00000 0.00018 0.00018 3.58814 R14 3.58765 0.00001 0.00000 0.00004 0.00004 3.58768 R15 2.07169 0.00000 0.00000 -0.00001 -0.00001 2.07168 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07116 R17 2.07097 -0.00001 0.00000 -0.00003 -0.00003 2.07094 R18 2.07256 0.00000 0.00000 0.00001 0.00001 2.07258 R19 2.07196 0.00000 0.00000 -0.00001 -0.00001 2.07195 R20 2.06927 0.00000 0.00000 -0.00001 -0.00001 2.06926 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65821 -0.00001 0.00000 -0.00003 -0.00003 2.65818 R23 2.63679 0.00000 0.00000 -0.00001 -0.00001 2.63679 R24 2.05759 0.00000 0.00000 -0.00001 -0.00001 2.05759 R25 2.63877 0.00000 0.00000 -0.00001 -0.00001 2.63876 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63655 -0.00001 0.00000 -0.00002 -0.00002 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 0.00000 0.00000 -0.00001 -0.00001 2.63964 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07619 0.00000 0.00000 -0.00002 -0.00002 2.07616 R33 2.07689 -0.00002 0.00000 -0.00008 -0.00008 2.07681 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17040 0.00048 0.00000 0.00212 0.00212 2.17253 A2 2.09318 0.00015 0.00000 0.00065 0.00065 2.09383 A3 2.01907 -0.00063 0.00000 -0.00277 -0.00277 2.01630 A4 2.25173 0.00029 0.00000 0.00126 0.00126 2.25299 A5 2.03532 0.00030 0.00000 0.00130 0.00130 2.03662 A6 1.99608 -0.00058 0.00000 -0.00256 -0.00256 1.99352 A7 1.88932 -0.00004 0.00000 -0.00021 -0.00021 1.88911 A8 1.90648 0.00029 0.00000 0.00045 0.00045 1.90693 A9 2.03539 -0.00004 0.00000 0.00055 0.00055 2.03593 A10 1.84860 0.00057 0.00000 0.00021 0.00021 1.84880 A11 1.86202 -0.00064 0.00000 -0.00071 -0.00071 1.86131 A12 1.91255 -0.00010 0.00000 -0.00033 -0.00033 1.91222 A13 1.93236 -0.00001 0.00000 -0.00005 -0.00005 1.93232 A14 1.95284 0.00005 0.00000 0.00023 0.00023 1.95308 A15 1.94448 -0.00001 0.00000 -0.00004 -0.00004 1.94443 A16 1.87925 -0.00001 0.00000 -0.00004 -0.00004 1.87920 A17 1.86970 0.00000 0.00000 0.00000 0.00000 1.86970 A18 1.88172 -0.00002 0.00000 -0.00011 -0.00011 1.88161 A19 1.91430 0.00008 0.00000 0.00036 0.00036 1.91466 A20 1.97918 0.00000 0.00000 0.00002 0.00002 1.97920 A21 1.87275 -0.00004 0.00000 -0.00016 -0.00016 1.87259 A22 1.90554 0.00003 0.00000 0.00012 0.00012 1.90565 A23 1.92484 -0.00001 0.00000 -0.00003 -0.00003 1.92481 A24 1.86638 -0.00007 0.00000 -0.00033 -0.00033 1.86605 A25 1.94247 -0.00001 0.00000 -0.00003 -0.00003 1.94244 A26 1.91878 0.00005 0.00000 0.00022 0.00022 1.91900 A27 1.96404 -0.00002 0.00000 -0.00010 -0.00010 1.96394 A28 1.88186 -0.00002 0.00000 -0.00010 -0.00010 1.88176 A29 1.87998 0.00000 0.00000 0.00000 0.00000 1.87998 A30 1.87348 0.00000 0.00000 0.00000 0.00000 1.87347 A31 1.90972 0.00000 0.00000 0.00001 0.00001 1.90972 A32 1.96094 -0.00004 0.00000 -0.00016 -0.00016 1.96078 A33 1.96048 0.00006 0.00000 0.00028 0.00028 1.96077 A34 1.87455 -0.00001 0.00000 -0.00003 -0.00003 1.87452 A35 1.87456 -0.00001 0.00000 -0.00006 -0.00006 1.87450 A36 1.87965 -0.00001 0.00000 -0.00006 -0.00006 1.87960 A37 2.10119 0.00001 0.00000 0.00004 0.00004 2.10122 A38 2.13665 0.00000 0.00000 -0.00001 -0.00001 2.13664 A39 2.04514 0.00000 0.00000 -0.00001 -0.00001 2.04513 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09193 0.00000 0.00000 0.00001 0.00001 2.09194 A42 2.06817 0.00000 0.00000 -0.00001 -0.00001 2.06816 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08709 0.00000 0.00000 -0.00001 -0.00001 2.08708 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09516 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12195 0.00000 0.00000 0.00001 0.00001 2.12196 A53 2.09041 0.00000 0.00000 0.00000 0.00000 2.09040 A54 2.07082 0.00000 0.00000 -0.00001 -0.00001 2.07081 A55 1.94468 0.00010 0.00000 0.00045 0.00045 1.94513 A56 1.94442 0.00008 0.00000 0.00034 0.00034 1.94477 A57 1.94580 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85829 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88421 -0.00001 0.00000 -0.00006 -0.00006 1.88415 A60 1.88264 0.00000 0.00000 -0.00002 -0.00002 1.88262 D1 3.12386 -0.00042 0.00000 -0.00015 -0.00015 3.12371 D2 -0.03005 0.00043 0.00000 0.00018 0.00018 -0.02986 D3 0.01897 -0.00045 0.00000 -0.00030 -0.00030 0.01867 D4 -3.13494 0.00039 0.00000 0.00003 0.00003 -3.13490 D5 2.16509 -0.00010 0.00000 -0.00044 -0.00044 2.16465 D6 -2.04553 -0.00007 0.00000 -0.00031 -0.00031 -2.04584 D7 0.05869 -0.00009 0.00000 -0.00038 -0.00038 0.05831 D8 -1.01180 -0.00005 0.00000 -0.00023 -0.00023 -1.01203 D9 1.06077 -0.00002 0.00000 -0.00011 -0.00011 1.06066 D10 -3.11819 -0.00004 0.00000 -0.00018 -0.00018 -3.11837 D11 -1.39626 0.00150 0.00000 0.00000 0.00000 -1.39626 D12 2.88171 0.00070 0.00000 -0.00037 -0.00037 2.88134 D13 0.70210 0.00061 0.00000 -0.00072 -0.00072 0.70138 D14 1.75742 0.00067 0.00000 -0.00035 -0.00035 1.75706 D15 -0.24780 -0.00014 0.00000 -0.00072 -0.00072 -0.24852 D16 -2.42740 -0.00023 0.00000 -0.00107 -0.00107 -2.42848 D17 0.97141 0.00008 0.00000 -0.00033 -0.00033 0.97108 D18 3.06782 0.00010 0.00000 -0.00026 -0.00026 3.06755 D19 -1.10742 0.00009 0.00000 -0.00027 -0.00027 -1.10769 D20 -1.05988 -0.00032 0.00000 -0.00042 -0.00042 -1.06030 D21 1.03653 -0.00031 0.00000 -0.00035 -0.00035 1.03618 D22 -3.13871 -0.00031 0.00000 -0.00036 -0.00036 -3.13907 D23 -3.06229 0.00017 0.00000 0.00046 0.00046 -3.06183 D24 -0.96588 0.00019 0.00000 0.00053 0.00053 -0.96535 D25 1.14207 0.00019 0.00000 0.00052 0.00052 1.14259 D26 1.04953 0.00026 0.00000 0.00029 0.00029 1.04982 D27 -1.08571 0.00016 0.00000 -0.00014 -0.00014 -1.08584 D28 3.14054 0.00027 0.00000 0.00036 0.00036 3.14091 D29 -3.12078 -0.00031 0.00000 -0.00017 -0.00017 -3.12095 D30 1.02716 -0.00041 0.00000 -0.00060 -0.00060 1.02656 D31 -1.02977 -0.00029 0.00000 -0.00010 -0.00010 -1.02987 D32 -1.12699 -0.00003 0.00000 -0.00047 -0.00047 -1.12746 D33 3.02095 -0.00012 0.00000 -0.00089 -0.00089 3.02006 D34 0.96402 -0.00001 0.00000 -0.00039 -0.00039 0.96362 D35 -3.05673 -0.00013 0.00000 -0.00059 -0.00059 -3.05732 D36 -0.97289 -0.00013 0.00000 -0.00059 -0.00059 -0.97347 D37 1.11433 -0.00011 0.00000 -0.00051 -0.00051 1.11383 D38 -0.87826 -0.00006 0.00000 -0.00025 -0.00025 -0.87850 D39 1.20559 -0.00006 0.00000 -0.00025 -0.00025 1.20534 D40 -2.99037 -0.00004 0.00000 -0.00016 -0.00016 -2.99054 D41 1.16758 -0.00013 0.00000 -0.00059 -0.00059 1.16699 D42 -3.03176 -0.00013 0.00000 -0.00059 -0.00059 -3.03235 D43 -0.94454 -0.00011 0.00000 -0.00051 -0.00051 -0.94505 D44 -2.93167 0.00015 0.00000 0.00065 0.00065 -2.93102 D45 -0.85122 0.00012 0.00000 0.00053 0.00053 -0.85069 D46 1.27134 0.00012 0.00000 0.00055 0.00055 1.27188 D47 1.21141 0.00002 0.00000 0.00009 0.00009 1.21151 D48 -2.99132 -0.00001 0.00000 -0.00003 -0.00003 -2.99135 D49 -0.86876 0.00000 0.00000 -0.00001 -0.00001 -0.86877 D50 -0.87104 0.00006 0.00000 0.00025 0.00025 -0.87079 D51 1.20941 0.00003 0.00000 0.00012 0.00012 1.20953 D52 -2.95122 0.00003 0.00000 0.00014 0.00014 -2.95107 D53 1.25421 -0.00001 0.00000 -0.00003 -0.00003 1.25418 D54 -1.86488 -0.00024 0.00000 -0.00107 -0.00107 -1.86595 D55 -2.94471 0.00007 0.00000 0.00029 0.00029 -2.94442 D56 0.21939 -0.00017 0.00000 -0.00075 -0.00075 0.21863 D57 -0.87477 0.00005 0.00000 0.00022 0.00022 -0.87454 D58 2.28933 -0.00019 0.00000 -0.00082 -0.00082 2.28851 D59 -3.11860 -0.00020 0.00000 -0.00090 -0.00090 -3.11950 D60 0.02466 -0.00016 0.00000 -0.00069 -0.00069 0.02396 D61 0.00164 0.00002 0.00000 0.00009 0.00009 0.00173 D62 -3.13829 0.00007 0.00000 0.00030 0.00030 -3.13799 D63 3.12005 0.00021 0.00000 0.00093 0.00093 3.12099 D64 -0.02663 0.00020 0.00000 0.00089 0.00089 -0.02574 D65 0.00028 -0.00002 0.00000 -0.00008 -0.00008 0.00020 D66 3.13679 -0.00003 0.00000 -0.00012 -0.00012 3.13666 D67 -0.00108 -0.00003 0.00000 -0.00012 -0.00012 -0.00120 D68 -3.14034 -0.00002 0.00000 -0.00008 -0.00008 -3.14042 D69 3.13887 -0.00007 0.00000 -0.00032 -0.00032 3.13855 D70 -0.00039 -0.00006 0.00000 -0.00028 -0.00028 -0.00067 D71 -0.00144 0.00003 0.00000 0.00013 0.00013 -0.00131 D72 -3.14115 0.00002 0.00000 0.00008 0.00008 -3.14107 D73 3.13782 0.00002 0.00000 0.00009 0.00009 3.13791 D74 -0.00190 0.00001 0.00000 0.00004 0.00004 -0.00186 D75 0.00332 -0.00003 0.00000 -0.00012 -0.00012 0.00320 D76 -3.13754 -0.00002 0.00000 -0.00007 -0.00007 -3.13762 D77 -3.14015 -0.00002 0.00000 -0.00007 -0.00007 -3.14022 D78 0.00217 -0.00001 0.00000 -0.00002 -0.00002 0.00215 D79 -0.00276 0.00002 0.00000 0.00009 0.00009 -0.00267 D80 -3.13932 0.00003 0.00000 0.00014 0.00014 -3.13919 D81 3.13810 0.00001 0.00000 0.00005 0.00005 3.13815 D82 0.00154 0.00002 0.00000 0.00009 0.00009 0.00163 Item Value Threshold Converged? Maximum Force 0.011317 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.030510 0.001800 NO RMS Displacement 0.008610 0.001200 NO Predicted change in Energy=-4.297788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348311 0.692003 0.302068 2 6 0 0.449634 -0.184548 0.958578 3 6 0 1.524346 0.090576 1.997799 4 1 0 2.439399 0.411276 1.471611 5 6 0 1.889205 -1.231469 2.717803 6 1 0 2.193816 -1.997375 1.992539 7 1 0 2.713476 -1.097141 3.425000 8 1 0 1.033033 -1.634592 3.273029 9 14 0 1.134310 1.450205 3.304727 10 6 0 -0.408879 0.966225 4.287927 11 1 0 -0.704604 1.761808 4.981787 12 1 0 -1.247162 0.788475 3.604605 13 1 0 -0.264188 0.050648 4.872538 14 6 0 0.877112 3.172360 2.547539 15 1 0 0.875113 3.924898 3.345389 16 1 0 1.674172 3.441890 1.844541 17 1 0 -0.076988 3.255421 2.016658 18 6 0 2.637712 1.572550 4.457635 19 6 0 3.841103 2.144947 4.001144 20 6 0 4.969838 2.224517 4.817578 21 6 0 4.922913 1.730735 6.122887 22 6 0 3.742709 1.161267 6.601826 23 6 0 2.618412 1.083867 5.776527 24 1 0 1.709680 0.637599 6.173822 25 1 0 3.696238 0.777648 7.618184 26 1 0 5.800072 1.791355 6.762162 27 1 0 5.884466 2.673038 4.437324 28 1 0 3.903566 2.540028 2.988447 29 6 0 -1.370962 0.303923 -0.730785 30 1 0 -2.370795 0.673615 -0.464867 31 1 0 -1.131639 0.733140 -1.713788 32 1 0 -1.432491 -0.783976 -0.844991 33 1 0 -0.248620 1.761190 0.485350 34 1 0 0.308188 -1.245472 0.728818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596934 1.520092 0.000000 4 H 3.036111 2.139480 1.103198 0.000000 5 C 3.813397 2.502654 1.548977 2.134085 0.000000 6 H 4.068521 2.719851 2.192660 2.476546 1.097910 7 H 4.725281 3.470021 2.204904 2.483177 1.094347 8 H 4.018429 2.792788 2.200864 3.067336 1.097185 9 Si 3.433511 2.940343 1.925819 2.478496 2.847055 10 C 3.995740 3.625726 3.122307 4.043796 3.546314 11 H 4.813647 4.615926 4.082330 4.902043 4.562146 12 H 3.424031 3.290494 3.278741 4.275824 3.834500 13 H 4.616017 3.985466 3.385937 4.359557 3.305119 14 C 3.563140 3.738498 3.196642 3.349917 4.521840 15 H 4.605450 4.771315 4.115766 4.278267 5.292482 16 H 3.745870 3.928802 3.358161 3.147899 4.759109 17 H 3.095891 3.637341 3.546952 3.836461 4.948707 18 C 5.192344 4.485363 3.080036 3.210019 3.383756 19 C 5.774548 5.117208 3.687980 3.371783 4.105735 20 C 7.142908 6.413090 4.937233 4.570170 5.083620 21 C 7.921281 7.095676 5.590772 5.435363 5.438073 22 C 7.526195 6.670968 5.221549 5.346046 4.924053 23 C 6.238967 5.433701 4.057387 4.360817 3.904910 24 H 6.222200 5.427928 4.215773 4.763874 3.933156 25 H 8.360100 7.471052 6.064479 6.284444 5.596040 26 H 8.985766 8.137135 6.623717 6.417839 6.386641 27 H 7.737723 7.057257 5.624148 5.077352 5.845001 28 H 5.358198 4.844928 3.555543 2.996024 4.284284 29 C 1.504396 2.531229 3.984156 4.402378 4.987873 30 H 2.163093 3.273754 4.645082 5.191988 5.648570 31 H 2.163093 3.237919 4.609016 4.796111 5.711759 32 H 2.160950 2.674802 4.193946 4.667634 4.891565 33 H 1.089353 2.120708 2.867380 3.165506 4.302343 34 H 2.089717 1.094694 2.207799 2.799753 2.540840 6 7 8 9 10 6 H 0.000000 7 H 1.769862 0.000000 8 H 1.765979 1.770830 0.000000 9 Si 3.837994 2.999534 3.086623 0.000000 10 C 4.563524 3.840732 3.142193 1.892710 0.000000 11 H 5.609625 4.720217 4.180284 2.508233 1.096288 12 H 4.711692 4.390269 3.343724 2.489824 1.096012 13 H 4.304715 3.504179 2.661061 2.524399 1.095896 14 C 5.363571 4.729779 4.863891 1.898763 3.090268 15 H 6.216309 5.348532 5.562203 2.488562 3.360172 16 H 5.466036 4.917399 5.312468 2.527925 4.054399 17 H 5.722674 5.358630 5.169414 2.526889 3.241795 18 C 4.360975 2.863447 3.776777 1.898521 3.110972 19 C 4.889466 3.480607 4.764486 2.879999 4.419726 20 C 5.788913 4.250160 5.725101 4.195182 5.549272 21 C 6.197301 4.489665 5.880330 4.730141 5.690304 22 C 5.798415 4.031371 5.122505 4.214035 4.756874 23 C 4.898255 3.208663 4.021312 2.906296 3.375538 24 H 4.965944 3.401904 3.746372 3.036953 2.855326 25 H 6.450264 4.697175 5.638434 5.061790 5.289438 26 H 7.078761 5.385827 6.829042 5.817179 6.734518 27 H 6.435109 5.029337 6.591484 5.034091 6.522401 28 H 4.950061 3.851739 5.074288 2.992745 4.771025 29 C 5.041836 5.993010 5.056438 4.886278 5.152836 30 H 5.831699 6.642023 5.557495 5.205641 5.150126 31 H 5.679017 6.673978 5.929614 5.552856 6.049570 32 H 4.761724 5.959861 4.874469 5.366581 5.518862 33 H 4.729052 5.058223 4.576585 3.155645 3.888090 34 H 2.391222 3.616187 2.673916 3.818960 4.251240 11 12 13 14 15 11 H 0.000000 12 H 1.771546 0.000000 13 H 1.770303 1.765866 0.000000 14 C 3.227545 3.363456 4.056264 0.000000 15 H 3.138831 3.795838 4.317407 1.096760 0.000000 16 H 4.280603 4.321184 4.942320 1.096429 1.767579 17 H 3.378871 3.158592 4.296704 1.095007 1.766415 18 C 3.388455 4.053970 3.302930 3.050832 3.142831 19 C 4.666038 5.280881 4.690291 3.457425 3.520702 20 C 5.695643 6.494967 5.667782 4.775132 4.671767 21 C 5.742127 6.730484 5.593932 5.588372 5.377130 22 C 4.771139 5.832763 4.503236 5.356621 5.144429 23 C 3.483339 4.443778 3.192823 4.221409 4.125649 24 H 2.917800 3.920019 2.435981 4.502012 4.416205 25 H 5.223655 6.367585 4.873610 6.276429 6.010050 26 H 6.743990 7.787132 6.586044 6.626142 6.362512 27 H 6.674026 7.423282 6.698678 5.375333 5.277603 28 H 5.080773 5.475179 5.207397 3.123086 3.349149 29 C 5.933207 4.364141 5.717196 4.901956 5.896737 30 H 5.798828 4.223311 5.771809 5.085982 5.968652 31 H 6.787580 5.319936 6.678171 5.305072 6.309489 32 H 6.400170 4.722907 5.895055 5.700536 6.712511 33 H 4.519499 3.416579 4.708887 2.740674 3.758222 34 H 5.306338 3.850481 4.379264 4.811305 5.822419 16 17 18 19 20 16 H 0.000000 17 H 1.769451 0.000000 18 C 3.354266 4.019953 0.000000 19 C 3.320932 4.530207 1.408607 0.000000 20 C 4.602429 5.863307 2.448149 1.395327 0.000000 21 C 5.637961 6.647164 2.832001 2.417370 1.396371 22 C 5.666732 6.324503 2.446983 2.782239 2.412444 23 C 4.681066 5.110523 1.406648 2.402676 2.783859 24 H 5.158292 5.227541 2.163486 3.396409 3.871218 25 H 6.672472 7.194004 3.426575 3.869557 3.399835 26 H 6.627994 7.694357 3.919086 3.403792 2.158315 27 H 5.004021 6.460474 3.428250 2.155102 1.087340 28 H 2.663094 4.159443 2.167237 1.088828 2.140608 29 C 5.074642 4.234873 6.678218 7.276411 8.641687 30 H 5.418346 4.252674 7.079849 7.790877 9.175752 31 H 5.279358 4.624978 7.280047 7.705960 9.061511 32 H 5.894309 5.132557 7.087849 7.737855 9.061210 33 H 2.892972 2.146412 4.913812 5.406840 6.798175 34 H 5.008205 4.697331 5.222260 5.889358 7.105614 21 22 23 24 25 21 C 0.000000 22 C 1.395191 0.000000 23 C 2.418498 1.396837 0.000000 24 H 3.394467 2.142574 1.087562 0.000000 25 H 2.156159 1.087339 2.155732 2.460124 0.000000 26 H 1.087085 2.157651 3.405139 4.290524 2.487266 27 H 2.157230 3.399653 3.871181 4.958555 4.301013 28 H 3.393926 3.870835 3.397855 4.310334 4.958168 29 C 9.413898 8.980638 7.672583 7.568044 9.777844 30 H 9.885049 9.356864 8.000969 7.792546 10.107198 31 H 9.953204 9.648420 8.383956 8.384308 10.506955 32 H 9.760443 9.274791 7.983931 7.820348 10.018376 33 H 7.650327 7.328158 6.056005 6.120140 8.210152 34 H 7.697367 7.216685 6.020159 5.929435 7.939475 26 27 28 29 30 26 H 0.000000 27 H 2.487842 0.000000 28 H 4.289308 2.457824 0.000000 29 C 10.477616 9.217554 6.830337 0.000000 30 H 10.965508 9.807064 7.401114 1.098659 0.000000 31 H 11.000462 9.530222 7.122440 1.098999 1.760356 32 H 10.807916 9.663936 7.363270 1.095605 1.774678 33 H 8.716992 7.352844 4.910472 2.205054 2.566975 34 H 8.705419 7.759034 5.688820 2.711201 3.504959 31 32 33 34 31 H 0.000000 32 H 1.773967 0.000000 33 H 2.583180 3.106320 0.000000 34 H 3.457504 2.391614 3.067463 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2600624 0.3025549 0.2982083 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6659066969 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000673 0.000001 0.000790 Rot= 1.000000 -0.000049 -0.000011 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936897214 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011394480 -0.011089898 0.006954329 2 6 -0.012389294 0.011564196 -0.006013239 3 6 0.000729381 -0.002304276 -0.001356918 4 1 -0.000592011 0.002024933 0.000133095 5 6 -0.000040833 -0.000006769 -0.000077493 6 1 -0.000009990 -0.000028137 -0.000008765 7 1 -0.000004504 0.000052946 -0.000052216 8 1 0.000021447 0.000028713 0.000006672 9 14 -0.000390559 0.000398757 -0.000084536 10 6 -0.000015111 -0.000034271 -0.000046057 11 1 0.000109265 -0.000063150 0.000121636 12 1 -0.000010744 0.000155456 0.000002476 13 1 -0.000038925 -0.000083743 -0.000097559 14 6 0.000065821 -0.000020816 -0.000019479 15 1 0.000111637 -0.000000832 -0.000006757 16 1 -0.000031982 -0.000033122 -0.000054086 17 1 -0.000035682 -0.000004644 0.000048214 18 6 0.000258958 -0.000696366 -0.000260390 19 6 -0.000014181 0.000051924 0.000014315 20 6 -0.000018744 0.000061426 0.000021019 21 6 -0.000020975 0.000075395 0.000031634 22 6 -0.000016499 0.000036985 0.000022032 23 6 -0.000134561 0.000354238 0.000139537 24 1 0.000019537 -0.000065913 -0.000023344 25 1 0.000006059 -0.000027932 -0.000008389 26 1 -0.000009482 0.000021897 0.000010483 27 1 0.000015627 -0.000050332 -0.000015893 28 1 -0.000004467 0.000016464 0.000007247 29 6 0.000794862 -0.000566299 0.000751784 30 1 0.000022844 -0.000015944 0.000142588 31 1 0.000063653 0.000093122 0.000017745 32 1 -0.000002660 0.000002450 -0.000098130 33 1 0.000455675 -0.000576629 0.000306632 34 1 -0.000288041 0.000730171 -0.000508185 ------------------------------------------------------------------- Cartesian Forces: Max 0.012389294 RMS 0.002506923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019275605 RMS 0.001477464 Search for a local minimum. Step number 38 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00843117 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01928 0.00000 -0.05000 -0.05000 2.51061 R2 2.84290 -0.00103 0.00000 -0.00267 -0.00267 2.84023 R3 2.05858 -0.00047 0.00000 -0.00123 -0.00123 2.05735 R4 2.87256 -0.00112 0.00000 -0.00291 -0.00291 2.86965 R5 2.06867 -0.00056 0.00000 -0.00146 -0.00146 2.06721 R6 2.08474 0.00003 0.00000 0.00008 0.00008 2.08483 R7 2.92714 -0.00011 0.00000 -0.00027 -0.00027 2.92687 R8 3.63927 -0.00004 0.00000 -0.00012 -0.00012 3.63916 R9 2.07475 0.00002 0.00000 0.00006 0.00006 2.07480 R10 2.06802 -0.00003 0.00000 -0.00008 -0.00008 2.06794 R11 2.07338 -0.00002 0.00000 -0.00006 -0.00006 2.07332 R12 3.57670 -0.00004 0.00000 -0.00011 -0.00011 3.57660 R13 3.58814 -0.00005 0.00000 -0.00014 -0.00014 3.58800 R14 3.58768 0.00001 0.00000 0.00004 0.00004 3.58772 R15 2.07168 0.00000 0.00000 0.00001 0.00001 2.07169 R16 2.07116 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07094 0.00001 0.00000 0.00003 0.00003 2.07097 R18 2.07258 -0.00001 0.00000 -0.00002 -0.00002 2.07256 R19 2.07195 0.00000 0.00000 0.00001 0.00001 2.07196 R20 2.06926 0.00001 0.00000 0.00002 0.00002 2.06928 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65818 0.00001 0.00000 0.00003 0.00003 2.65821 R23 2.63679 0.00000 0.00000 0.00001 0.00001 2.63679 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63876 0.00001 0.00000 0.00001 0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63653 0.00001 0.00000 0.00002 0.00002 2.63655 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63964 0.00001 0.00000 0.00001 0.00001 2.63965 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07616 0.00001 0.00000 0.00003 0.00003 2.07619 R33 2.07681 0.00003 0.00000 0.00008 0.00008 2.07689 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17253 -0.00082 0.00000 -0.00212 -0.00212 2.17041 A2 2.09383 -0.00025 0.00000 -0.00064 -0.00064 2.09319 A3 2.01630 0.00106 0.00000 0.00276 0.00276 2.01906 A4 2.25299 -0.00046 0.00000 -0.00121 -0.00121 2.25178 A5 2.03662 -0.00050 0.00000 -0.00131 -0.00131 2.03531 A6 1.99352 0.00097 0.00000 0.00252 0.00252 1.99604 A7 1.88911 0.00007 0.00000 0.00015 0.00015 1.88926 A8 1.90693 0.00013 0.00000 -0.00015 -0.00015 1.90678 A9 2.03593 -0.00025 0.00000 -0.00024 -0.00024 2.03569 A10 1.84880 0.00055 0.00000 0.00009 0.00009 1.84889 A11 1.86131 -0.00066 0.00000 -0.00048 -0.00048 1.86082 A12 1.91222 0.00023 0.00000 0.00065 0.00065 1.91287 A13 1.93232 0.00004 0.00000 0.00010 0.00010 1.93242 A14 1.95308 -0.00010 0.00000 -0.00025 -0.00025 1.95283 A15 1.94443 0.00000 0.00000 0.00000 0.00000 1.94444 A16 1.87920 0.00003 0.00000 0.00007 0.00007 1.87927 A17 1.86970 0.00000 0.00000 -0.00001 -0.00001 1.86970 A18 1.88161 0.00004 0.00000 0.00010 0.00010 1.88171 A19 1.91466 0.00009 0.00000 0.00024 0.00024 1.91490 A20 1.97920 -0.00009 0.00000 -0.00022 -0.00022 1.97897 A21 1.87259 -0.00001 0.00000 -0.00004 -0.00004 1.87255 A22 1.90565 0.00006 0.00000 0.00016 0.00016 1.90582 A23 1.92481 -0.00003 0.00000 -0.00008 -0.00008 1.92474 A24 1.86605 -0.00003 0.00000 -0.00007 -0.00007 1.86598 A25 1.94244 -0.00002 0.00000 -0.00005 -0.00005 1.94240 A26 1.91900 -0.00003 0.00000 -0.00007 -0.00007 1.91893 A27 1.96394 0.00000 0.00000 0.00001 0.00001 1.96395 A28 1.88176 0.00003 0.00000 0.00006 0.00006 1.88182 A29 1.87998 0.00000 0.00000 -0.00001 -0.00001 1.87997 A30 1.87347 0.00002 0.00000 0.00005 0.00005 1.87353 A31 1.90972 -0.00001 0.00000 -0.00001 -0.00001 1.90971 A32 1.96078 -0.00001 0.00000 -0.00002 -0.00002 1.96076 A33 1.96077 -0.00002 0.00000 -0.00006 -0.00006 1.96070 A34 1.87452 0.00000 0.00000 -0.00001 -0.00001 1.87451 A35 1.87450 0.00003 0.00000 0.00009 0.00009 1.87458 A36 1.87960 0.00001 0.00000 0.00003 0.00003 1.87963 A37 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A38 2.13664 0.00000 0.00000 0.00001 0.00001 2.13665 A39 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A42 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12196 0.00000 0.00000 0.00000 0.00000 2.12196 A53 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A54 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 A55 1.94513 -0.00018 0.00000 -0.00046 -0.00046 1.94467 A56 1.94477 -0.00013 0.00000 -0.00034 -0.00034 1.94443 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85829 A59 1.88415 0.00002 0.00000 0.00006 0.00006 1.88420 A60 1.88262 0.00001 0.00000 0.00002 0.00002 1.88264 D1 3.12371 -0.00039 0.00000 -0.00002 -0.00002 3.12369 D2 -0.02986 0.00041 0.00000 0.00008 0.00008 -0.02979 D3 0.01867 -0.00042 0.00000 -0.00011 -0.00011 0.01855 D4 -3.13490 0.00037 0.00000 -0.00002 -0.00002 -3.13492 D5 2.16465 -0.00005 0.00000 -0.00012 -0.00012 2.16454 D6 -2.04584 -0.00009 0.00000 -0.00024 -0.00024 -2.04608 D7 0.05831 -0.00006 0.00000 -0.00016 -0.00016 0.05815 D8 -1.01203 -0.00003 0.00000 -0.00009 -0.00009 -1.01212 D9 1.06066 -0.00008 0.00000 -0.00021 -0.00021 1.06045 D10 -3.11837 -0.00005 0.00000 -0.00013 -0.00013 -3.11851 D11 -1.39626 0.00148 0.00000 0.00000 0.00000 -1.39626 D12 2.88134 0.00072 0.00000 -0.00011 -0.00011 2.88123 D13 0.70138 0.00050 0.00000 -0.00068 -0.00068 0.70070 D14 1.75706 0.00071 0.00000 -0.00007 -0.00007 1.75699 D15 -0.24852 -0.00005 0.00000 -0.00018 -0.00018 -0.24870 D16 -2.42848 -0.00027 0.00000 -0.00075 -0.00075 -2.42923 D17 0.97108 0.00016 0.00000 0.00002 0.00002 0.97109 D18 3.06755 0.00015 0.00000 0.00000 0.00000 3.06756 D19 -1.10769 0.00014 0.00000 -0.00004 -0.00004 -1.10774 D20 -1.06030 -0.00027 0.00000 -0.00013 -0.00013 -1.06043 D21 1.03618 -0.00028 0.00000 -0.00015 -0.00015 1.03603 D22 -3.13907 -0.00030 0.00000 -0.00019 -0.00019 -3.13926 D23 -3.06183 0.00010 0.00000 0.00007 0.00007 -3.06175 D24 -0.96535 0.00009 0.00000 0.00006 0.00006 -0.96529 D25 1.14259 0.00007 0.00000 0.00001 0.00001 1.14260 D26 1.04982 0.00024 0.00000 0.00014 0.00014 1.04996 D27 -1.08584 0.00015 0.00000 -0.00009 -0.00009 -1.08593 D28 3.14091 0.00025 0.00000 0.00015 0.00015 3.14106 D29 -3.12095 -0.00034 0.00000 -0.00020 -0.00020 -3.12115 D30 1.02656 -0.00043 0.00000 -0.00042 -0.00042 1.02614 D31 -1.02987 -0.00034 0.00000 -0.00018 -0.00018 -1.03005 D32 -1.12746 0.00007 0.00000 -0.00003 -0.00003 -1.12749 D33 3.02006 -0.00002 0.00000 -0.00026 -0.00026 3.01980 D34 0.96362 0.00007 0.00000 -0.00001 -0.00001 0.96361 D35 -3.05732 -0.00010 0.00000 -0.00025 -0.00025 -3.05757 D36 -0.97347 -0.00009 0.00000 -0.00024 -0.00024 -0.97372 D37 1.11383 -0.00008 0.00000 -0.00021 -0.00021 1.11362 D38 -0.87850 -0.00010 0.00000 -0.00026 -0.00026 -0.87877 D39 1.20534 -0.00010 0.00000 -0.00026 -0.00026 1.20509 D40 -2.99054 -0.00009 0.00000 -0.00023 -0.00023 -2.99076 D41 1.16699 -0.00012 0.00000 -0.00030 -0.00030 1.16668 D42 -3.03235 -0.00011 0.00000 -0.00029 -0.00029 -3.03264 D43 -0.94505 -0.00010 0.00000 -0.00026 -0.00026 -0.94531 D44 -2.93102 0.00013 0.00000 0.00033 0.00033 -2.93069 D45 -0.85069 0.00011 0.00000 0.00029 0.00029 -0.85040 D46 1.27188 0.00010 0.00000 0.00027 0.00027 1.27215 D47 1.21151 0.00002 0.00000 0.00006 0.00006 1.21157 D48 -2.99135 0.00001 0.00000 0.00003 0.00003 -2.99133 D49 -0.86877 0.00000 0.00000 0.00000 0.00000 -0.86878 D50 -0.87079 0.00004 0.00000 0.00011 0.00011 -0.87069 D51 1.20953 0.00003 0.00000 0.00007 0.00007 1.20961 D52 -2.95107 0.00002 0.00000 0.00005 0.00005 -2.95103 D53 1.25418 -0.00004 0.00000 -0.00011 -0.00011 1.25407 D54 -1.86595 -0.00026 0.00000 -0.00068 -0.00068 -1.86663 D55 -2.94442 0.00004 0.00000 0.00011 0.00011 -2.94431 D56 0.21863 -0.00018 0.00000 -0.00047 -0.00047 0.21817 D57 -0.87454 0.00008 0.00000 0.00022 0.00022 -0.87432 D58 2.28851 -0.00014 0.00000 -0.00036 -0.00036 2.28815 D59 -3.11950 -0.00019 0.00000 -0.00050 -0.00050 -3.12000 D60 0.02396 -0.00015 0.00000 -0.00039 -0.00039 0.02357 D61 0.00173 0.00002 0.00000 0.00005 0.00005 0.00178 D62 -3.13799 0.00006 0.00000 0.00015 0.00015 -3.13784 D63 3.12099 0.00020 0.00000 0.00052 0.00052 3.12151 D64 -0.02574 0.00019 0.00000 0.00050 0.00050 -0.02524 D65 0.00020 -0.00002 0.00000 -0.00004 -0.00004 0.00016 D66 3.13666 -0.00002 0.00000 -0.00006 -0.00006 3.13660 D67 -0.00120 -0.00002 0.00000 -0.00006 -0.00006 -0.00126 D68 -3.14042 -0.00002 0.00000 -0.00004 -0.00004 -3.14046 D69 3.13855 -0.00007 0.00000 -0.00017 -0.00017 3.13838 D70 -0.00067 -0.00006 0.00000 -0.00015 -0.00015 -0.00082 D71 -0.00131 0.00003 0.00000 0.00007 0.00007 -0.00124 D72 -3.14107 0.00002 0.00000 0.00004 0.00004 -3.14103 D73 3.13791 0.00002 0.00000 0.00005 0.00005 3.13796 D74 -0.00186 0.00001 0.00000 0.00002 0.00002 -0.00183 D75 0.00320 -0.00002 0.00000 -0.00006 -0.00006 0.00314 D76 -3.13762 -0.00002 0.00000 -0.00004 -0.00004 -3.13766 D77 -3.14022 -0.00001 0.00000 -0.00004 -0.00004 -3.14025 D78 0.00215 -0.00001 0.00000 -0.00001 -0.00001 0.00213 D79 -0.00267 0.00002 0.00000 0.00005 0.00005 -0.00262 D80 -3.13919 0.00003 0.00000 0.00007 0.00007 -3.13912 D81 3.13815 0.00001 0.00000 0.00003 0.00003 3.13818 D82 0.00163 0.00002 0.00000 0.00005 0.00005 0.00168 Item Value Threshold Converged? Maximum Force 0.019276 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.030579 0.001800 NO RMS Displacement 0.008426 0.001200 NO Predicted change in Energy=-2.044214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335987 0.684062 0.315040 2 6 0 0.445715 -0.178104 0.955879 3 6 0 1.520084 0.094380 1.993900 4 1 0 2.435065 0.415702 1.467871 5 6 0 1.884534 -1.229105 2.711150 6 1 0 2.188324 -1.993916 1.984344 7 1 0 2.709263 -1.096330 3.418042 8 1 0 1.028475 -1.632733 3.266125 9 14 0 1.131477 1.452591 3.302636 10 6 0 -0.411532 0.968770 4.286086 11 1 0 -0.706071 1.763749 4.981150 12 1 0 -1.250317 0.792705 3.602987 13 1 0 -0.267342 0.052302 4.869454 14 6 0 0.875534 3.175696 2.547372 15 1 0 0.874658 3.927401 3.345996 16 1 0 1.672525 3.445184 1.844270 17 1 0 -0.078754 3.260121 2.017024 18 6 0 2.635495 1.572515 4.455026 19 6 0 3.839102 2.144588 3.998664 20 6 0 4.968081 2.222930 4.814885 21 6 0 4.921179 1.728274 6.119870 22 6 0 3.740771 1.159092 6.598680 23 6 0 2.616225 1.082914 5.773594 24 1 0 1.707325 0.636907 6.170799 25 1 0 3.694330 0.774767 7.614773 26 1 0 5.798515 1.787974 6.758987 27 1 0 5.882876 2.671190 4.434725 28 1 0 3.901512 2.540477 2.986278 29 6 0 -1.358096 0.297360 -0.716811 30 1 0 -2.357733 0.666594 -0.449467 31 1 0 -1.119183 0.728216 -1.699246 32 1 0 -1.419630 -0.790368 -0.832753 33 1 0 -0.234408 1.751852 0.501532 34 1 0 0.301865 -1.237128 0.722554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571244 1.518554 0.000000 4 H 3.013265 2.138284 1.103243 0.000000 5 C 3.785797 2.501156 1.548833 2.134062 0.000000 6 H 4.041075 2.718750 2.192627 2.476668 1.097939 7 H 4.698080 3.468290 2.204566 2.482860 1.094305 8 H 3.992267 2.791558 2.200717 3.067296 1.097155 9 Si 3.416112 2.938827 1.925758 2.478073 2.847533 10 C 3.981955 3.624979 3.122470 4.043679 3.547252 11 H 4.803672 4.615215 4.082429 4.901744 4.563037 12 H 3.414440 3.290316 3.279016 4.275851 3.835412 13 H 4.598534 3.984672 3.386071 4.359568 3.306184 14 C 3.557995 3.737053 3.196293 3.348884 4.521855 15 H 4.601261 4.769887 4.115433 4.277178 5.292677 16 H 3.741184 3.927151 3.357606 3.146570 4.758719 17 H 3.098226 3.636274 3.546652 3.835567 4.948683 18 C 5.172866 4.483730 3.079962 3.209593 3.384394 19 C 5.756179 5.115518 3.687856 3.371244 4.106073 20 C 7.123893 6.411606 4.937344 4.569983 5.084339 21 C 7.900900 7.094425 5.591125 5.435504 5.439363 22 C 7.505315 6.669835 5.221979 5.346280 4.925646 23 C 6.218556 5.432463 4.057685 4.360876 3.906323 24 H 6.202198 5.426905 4.216145 4.764039 3.934790 25 H 8.338932 7.470096 6.065021 6.284830 5.597891 26 H 8.965221 8.135970 6.624144 6.418087 6.388036 27 H 7.719763 7.055748 5.624192 5.077091 5.845490 28 H 5.342115 4.843112 3.555194 2.995112 4.284115 29 C 1.502984 2.505532 3.958924 4.378917 4.959401 30 H 2.161535 3.247742 4.618976 5.168176 5.619609 31 H 2.161641 3.212476 4.583318 4.770845 5.683749 32 H 2.160012 2.655858 4.173088 4.648241 4.865104 33 H 1.088703 2.096122 2.837714 3.137705 4.272988 34 H 2.064919 1.093922 2.207553 2.799622 2.541538 6 7 8 9 10 6 H 0.000000 7 H 1.769895 0.000000 8 H 1.765974 1.770835 0.000000 9 Si 3.838389 2.999954 3.087260 0.000000 10 C 4.564512 3.841549 3.143527 1.892653 0.000000 11 H 5.610562 4.721002 4.181633 2.508149 1.096293 12 H 4.712697 4.391006 3.345015 2.489700 1.095985 13 H 4.305945 3.505158 2.662546 2.524366 1.095912 14 C 5.363330 4.729781 4.864256 1.898689 3.090337 15 H 6.216253 5.348722 5.562835 2.488477 3.360290 16 H 5.465297 4.917004 5.312411 2.527843 4.054427 17 H 5.722379 5.358596 5.169742 2.526781 3.241862 18 C 4.361612 2.864177 3.777514 1.898540 3.110855 19 C 4.889762 3.480978 4.764914 2.880026 4.419622 20 C 5.789715 4.250990 5.725844 4.195217 5.549124 21 C 6.198852 4.491195 5.881613 4.730185 5.690116 22 C 5.800315 4.033286 5.124136 4.214079 4.756673 23 C 4.899836 3.210355 4.022821 2.906333 3.375355 24 H 4.967796 3.403771 3.748231 3.036989 2.855142 25 H 6.452549 4.699352 5.640353 5.061836 5.289225 26 H 7.080494 5.387448 6.830418 5.817224 6.734317 27 H 6.435628 5.029878 6.592010 5.034124 6.522262 28 H 4.949708 3.851524 5.074282 2.992769 4.770965 29 C 5.012312 5.965131 5.028395 4.867082 5.135733 30 H 5.802446 6.613620 5.528014 5.183691 5.128788 31 H 5.649640 6.646246 5.902662 5.532541 6.031818 32 H 4.733064 5.933854 4.848051 5.351678 5.505755 33 H 4.700972 5.028257 4.548985 3.130716 3.868777 34 H 2.392398 3.616772 2.674737 3.818333 4.251315 11 12 13 14 15 11 H 0.000000 12 H 1.771570 0.000000 13 H 1.770313 1.765892 0.000000 14 C 3.227745 3.363363 4.056330 0.000000 15 H 3.139080 3.795771 4.317577 1.096750 0.000000 16 H 4.280766 4.321080 4.942314 1.096436 1.767571 17 H 3.379156 3.158478 4.296745 1.095017 1.766472 18 C 3.388132 4.053839 3.302917 3.050704 3.142608 19 C 4.665717 5.280752 4.690290 3.457191 3.520274 20 C 5.695129 6.494822 5.667827 4.774758 4.671078 21 C 5.741418 6.730331 5.594030 5.587935 5.376325 22 C 4.770369 5.832613 4.503352 5.356246 5.143743 23 C 3.482693 4.443636 3.192896 4.221167 4.125214 24 H 2.917108 3.919895 2.436098 4.501838 4.415902 25 H 5.222795 6.367439 4.873764 6.276035 6.009335 26 H 6.743214 7.786972 6.586161 6.625649 6.361606 27 H 6.673549 7.423136 6.698713 5.374951 5.276897 28 H 5.080614 5.475069 5.207370 3.122929 3.348850 29 C 5.919644 4.349442 5.697030 4.891709 5.888021 30 H 5.781292 4.202935 5.747870 5.072539 5.957076 31 H 6.772789 5.304246 6.658100 5.291768 6.297987 32 H 6.390160 4.712810 5.878182 5.694092 6.706940 33 H 4.504396 3.401626 4.687035 2.728510 3.748869 34 H 5.306301 3.850505 4.379886 4.809581 5.820901 16 17 18 19 20 16 H 0.000000 17 H 1.769484 0.000000 18 C 3.354139 4.019828 0.000000 19 C 3.320696 4.530001 1.408619 0.000000 20 C 4.602080 5.862963 2.448162 1.395330 0.000000 21 C 5.637578 6.646746 2.832016 2.417379 1.396378 22 C 5.666416 6.324134 2.446999 2.782257 2.412461 23 C 4.680862 5.110280 1.406663 2.402698 2.783880 24 H 5.158147 5.227349 2.163500 3.396431 3.871240 25 H 6.672145 7.193604 3.426592 3.869575 3.399852 26 H 6.627562 7.693876 3.919101 3.403800 2.158320 27 H 5.003656 6.460120 3.428263 2.155103 1.087340 28 H 2.662904 4.159310 2.167250 1.088829 2.140609 29 C 5.064839 4.229483 6.657529 7.256641 8.621368 30 H 5.405994 4.243078 7.057413 7.769885 9.154405 31 H 5.266123 4.615593 7.258478 7.684847 9.040069 32 H 5.887934 5.130852 7.070209 7.720805 9.043153 33 H 2.882137 2.143787 4.888622 5.383090 6.774424 34 H 5.006096 4.695292 5.222190 5.889053 7.105824 21 22 23 24 25 21 C 0.000000 22 C 1.395202 0.000000 23 C 2.418514 1.396845 0.000000 24 H 3.394485 2.142583 1.087562 0.000000 25 H 2.156170 1.087339 2.155738 2.460133 0.000000 26 H 1.087085 2.157661 3.405155 4.290542 2.487278 27 H 2.157236 3.399670 3.871202 4.958577 4.301030 28 H 3.393935 3.870854 3.397879 4.310360 4.958187 29 C 9.392391 8.958652 7.650992 7.546607 9.755522 30 H 9.862348 9.333311 7.977472 7.768752 10.083210 31 H 9.930994 9.626026 8.361962 8.362720 10.484417 32 H 9.741067 9.255071 7.964994 7.801583 9.998146 33 H 7.625376 7.302646 6.030607 6.095409 8.184612 34 H 7.698226 7.217811 6.020951 5.930488 7.940983 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289314 2.457822 0.000000 29 C 10.455935 9.198102 6.812336 0.000000 30 H 10.942746 9.786796 7.382000 1.098672 0.000000 31 H 10.978130 9.509446 7.102520 1.099042 1.760611 32 H 10.788141 9.646518 7.348066 1.095619 1.774735 33 H 8.692135 7.330508 4.888939 2.205126 2.567235 34 H 8.706487 7.759049 5.687899 2.679906 3.474371 31 32 33 34 31 H 0.000000 32 H 1.774028 0.000000 33 H 2.583424 3.106115 0.000000 34 H 3.427399 2.362651 3.044739 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2608344 0.3034968 0.2991681 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7521833075 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000873 -0.000469 -0.000702 Rot= 1.000000 0.000069 0.000013 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937120480 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004568803 0.006776138 -0.006311309 2 6 0.003590681 -0.006436022 0.007233499 3 6 0.001773965 -0.002691059 -0.000459579 4 1 -0.000602026 0.001939138 0.000152879 5 6 0.000182420 0.000107021 0.000091325 6 1 -0.000029412 0.000002676 0.000000708 7 1 0.000015618 -0.000032228 0.000013369 8 1 -0.000002626 0.000004569 0.000023559 9 14 -0.000158536 0.000242636 -0.000020701 10 6 -0.000008623 -0.000016774 -0.000031110 11 1 0.000088843 -0.000069797 0.000112534 12 1 -0.000069342 0.000153963 0.000025569 13 1 -0.000037174 -0.000076351 -0.000119180 14 6 0.000034968 0.000022569 0.000012081 15 1 0.000104486 0.000017382 -0.000009708 16 1 -0.000038052 -0.000040208 -0.000052285 17 1 -0.000026932 0.000057851 0.000062724 18 6 0.000242189 -0.000659543 -0.000234417 19 6 -0.000023063 0.000051551 0.000023995 20 6 -0.000023320 0.000056275 0.000025343 21 6 -0.000027683 0.000066980 0.000027224 22 6 -0.000013796 0.000039276 0.000013223 23 6 -0.000122939 0.000357913 0.000124129 24 1 0.000020003 -0.000066871 -0.000023361 25 1 0.000006202 -0.000026916 -0.000007828 26 1 -0.000009398 0.000021361 0.000010764 27 1 0.000015438 -0.000048468 -0.000015011 28 1 -0.000002929 0.000010769 0.000007117 29 6 -0.000499400 0.000330280 -0.000405069 30 1 -0.000030203 -0.000074745 -0.000035582 31 1 -0.000088862 0.000033113 0.000011047 32 1 0.000074959 0.000005638 -0.000017211 33 1 -0.000219683 0.000344871 -0.000227925 34 1 0.000453029 -0.000402987 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.007233499 RMS 0.001502017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011312898 RMS 0.000880423 Search for a local minimum. Step number 39 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00858903 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01131 0.00000 0.05000 0.05000 2.56061 R2 2.84023 0.00060 0.00000 0.00266 0.00266 2.84289 R3 2.05735 0.00028 0.00000 0.00122 0.00122 2.05857 R4 2.86965 0.00064 0.00000 0.00284 0.00284 2.87249 R5 2.06721 0.00033 0.00000 0.00147 0.00147 2.06868 R6 2.08483 -0.00001 0.00000 -0.00004 -0.00004 2.08479 R7 2.92687 0.00003 0.00000 0.00014 0.00014 2.92701 R8 3.63916 0.00002 0.00000 0.00011 0.00011 3.63926 R9 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07475 R10 2.06794 0.00002 0.00000 0.00007 0.00007 2.06801 R11 2.07332 0.00001 0.00000 0.00006 0.00006 2.07339 R12 3.57660 0.00002 0.00000 0.00007 0.00007 3.57666 R13 3.58800 0.00004 0.00000 0.00017 0.00017 3.58817 R14 3.58772 0.00001 0.00000 0.00003 0.00003 3.58775 R15 2.07169 0.00000 0.00000 -0.00001 -0.00001 2.07169 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07116 R17 2.07097 -0.00001 0.00000 -0.00003 -0.00003 2.07095 R18 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 R19 2.07196 0.00000 0.00000 -0.00001 -0.00001 2.07195 R20 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65821 -0.00001 0.00000 -0.00003 -0.00003 2.65818 R23 2.63679 0.00000 0.00000 -0.00001 -0.00001 2.63678 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 -0.00001 -0.00001 2.63876 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63655 -0.00001 0.00000 -0.00002 -0.00002 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 0.00000 0.00000 -0.00001 -0.00001 2.63964 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07619 0.00000 0.00000 -0.00002 -0.00002 2.07617 R33 2.07689 -0.00002 0.00000 -0.00008 -0.00008 2.07680 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17041 0.00048 0.00000 0.00213 0.00213 2.17253 A2 2.09319 0.00015 0.00000 0.00065 0.00065 2.09384 A3 2.01906 -0.00063 0.00000 -0.00277 -0.00277 2.01629 A4 2.25178 0.00029 0.00000 0.00125 0.00125 2.25303 A5 2.03531 0.00030 0.00000 0.00131 0.00131 2.03662 A6 1.99604 -0.00058 0.00000 -0.00256 -0.00256 1.99349 A7 1.88926 -0.00004 0.00000 -0.00021 -0.00021 1.88904 A8 1.90678 0.00028 0.00000 0.00043 0.00043 1.90721 A9 2.03569 -0.00004 0.00000 0.00052 0.00052 2.03621 A10 1.84889 0.00056 0.00000 0.00019 0.00019 1.84908 A11 1.86082 -0.00061 0.00000 -0.00060 -0.00060 1.86022 A12 1.91287 -0.00010 0.00000 -0.00036 -0.00036 1.91251 A13 1.93242 -0.00001 0.00000 -0.00005 -0.00005 1.93237 A14 1.95283 0.00005 0.00000 0.00023 0.00023 1.95306 A15 1.94444 -0.00001 0.00000 -0.00004 -0.00004 1.94440 A16 1.87927 -0.00001 0.00000 -0.00005 -0.00005 1.87923 A17 1.86970 0.00000 0.00000 0.00000 0.00000 1.86970 A18 1.88171 -0.00002 0.00000 -0.00011 -0.00011 1.88160 A19 1.91490 0.00007 0.00000 0.00030 0.00030 1.91519 A20 1.97897 0.00001 0.00000 0.00004 0.00004 1.97901 A21 1.87255 -0.00003 0.00000 -0.00014 -0.00014 1.87241 A22 1.90582 0.00002 0.00000 0.00009 0.00009 1.90591 A23 1.92474 -0.00001 0.00000 -0.00002 -0.00002 1.92471 A24 1.86598 -0.00007 0.00000 -0.00029 -0.00029 1.86569 A25 1.94240 0.00000 0.00000 -0.00002 -0.00002 1.94238 A26 1.91893 0.00005 0.00000 0.00021 0.00021 1.91914 A27 1.96395 -0.00002 0.00000 -0.00010 -0.00010 1.96385 A28 1.88182 -0.00002 0.00000 -0.00009 -0.00009 1.88173 A29 1.87997 0.00000 0.00000 0.00000 0.00000 1.87997 A30 1.87353 0.00000 0.00000 -0.00001 -0.00001 1.87352 A31 1.90971 0.00000 0.00000 0.00001 0.00001 1.90972 A32 1.96076 -0.00003 0.00000 -0.00014 -0.00014 1.96062 A33 1.96070 0.00006 0.00000 0.00026 0.00026 1.96096 A34 1.87451 -0.00001 0.00000 -0.00002 -0.00002 1.87449 A35 1.87458 -0.00001 0.00000 -0.00006 -0.00006 1.87452 A36 1.87963 -0.00001 0.00000 -0.00005 -0.00005 1.87957 A37 2.10122 0.00001 0.00000 0.00003 0.00003 2.10126 A38 2.13665 0.00000 0.00000 -0.00001 -0.00001 2.13664 A39 2.04513 0.00000 0.00000 -0.00001 -0.00001 2.04513 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A42 2.06816 0.00000 0.00000 -0.00001 -0.00001 2.06815 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08708 0.00000 0.00000 -0.00001 -0.00001 2.08708 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12196 0.00000 0.00000 0.00001 0.00001 2.12197 A53 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A54 2.07081 0.00000 0.00000 -0.00001 -0.00001 2.07081 A55 1.94467 0.00010 0.00000 0.00045 0.00045 1.94513 A56 1.94443 0.00008 0.00000 0.00034 0.00034 1.94477 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85829 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88420 -0.00001 0.00000 -0.00006 -0.00006 1.88414 A60 1.88264 0.00000 0.00000 -0.00002 -0.00002 1.88263 D1 3.12369 -0.00042 0.00000 -0.00017 -0.00017 3.12352 D2 -0.02979 0.00042 0.00000 0.00019 0.00019 -0.02959 D3 0.01855 -0.00045 0.00000 -0.00031 -0.00031 0.01824 D4 -3.13492 0.00039 0.00000 0.00005 0.00005 -3.13487 D5 2.16454 -0.00010 0.00000 -0.00043 -0.00043 2.16411 D6 -2.04608 -0.00007 0.00000 -0.00030 -0.00030 -2.04639 D7 0.05815 -0.00009 0.00000 -0.00038 -0.00038 0.05777 D8 -1.01212 -0.00005 0.00000 -0.00023 -0.00023 -1.01235 D9 1.06045 -0.00002 0.00000 -0.00011 -0.00011 1.06034 D10 -3.11851 -0.00004 0.00000 -0.00018 -0.00018 -3.11869 D11 -1.39626 0.00147 0.00000 0.00000 0.00000 -1.39626 D12 2.88123 0.00069 0.00000 -0.00033 -0.00033 2.88090 D13 0.70070 0.00062 0.00000 -0.00061 -0.00061 0.70009 D14 1.75699 0.00065 0.00000 -0.00038 -0.00038 1.75661 D15 -0.24870 -0.00014 0.00000 -0.00071 -0.00071 -0.24941 D16 -2.42923 -0.00021 0.00000 -0.00098 -0.00098 -2.43022 D17 0.97109 0.00008 0.00000 -0.00031 -0.00031 0.97078 D18 3.06756 0.00010 0.00000 -0.00025 -0.00025 3.06730 D19 -1.10774 0.00010 0.00000 -0.00026 -0.00026 -1.10799 D20 -1.06043 -0.00031 0.00000 -0.00037 -0.00037 -1.06080 D21 1.03603 -0.00029 0.00000 -0.00031 -0.00031 1.03572 D22 -3.13926 -0.00029 0.00000 -0.00031 -0.00031 -3.13958 D23 -3.06175 0.00016 0.00000 0.00040 0.00040 -3.06135 D24 -0.96529 0.00017 0.00000 0.00047 0.00047 -0.96483 D25 1.14260 0.00017 0.00000 0.00046 0.00046 1.14306 D26 1.04996 0.00024 0.00000 0.00023 0.00023 1.05019 D27 -1.08593 0.00015 0.00000 -0.00014 -0.00014 -1.08607 D28 3.14106 0.00025 0.00000 0.00028 0.00028 3.14134 D29 -3.12115 -0.00030 0.00000 -0.00018 -0.00018 -3.12133 D30 1.02614 -0.00039 0.00000 -0.00054 -0.00054 1.02559 D31 -1.03005 -0.00029 0.00000 -0.00012 -0.00012 -1.03017 D32 -1.12749 -0.00002 0.00000 -0.00045 -0.00045 -1.12794 D33 3.01980 -0.00011 0.00000 -0.00082 -0.00082 3.01899 D34 0.96361 -0.00001 0.00000 -0.00039 -0.00039 0.96322 D35 -3.05757 -0.00013 0.00000 -0.00058 -0.00058 -3.05815 D36 -0.97372 -0.00013 0.00000 -0.00057 -0.00057 -0.97428 D37 1.11362 -0.00011 0.00000 -0.00050 -0.00050 1.11311 D38 -0.87877 -0.00006 0.00000 -0.00027 -0.00027 -0.87904 D39 1.20509 -0.00006 0.00000 -0.00026 -0.00026 1.20483 D40 -2.99076 -0.00004 0.00000 -0.00019 -0.00019 -2.99095 D41 1.16668 -0.00013 0.00000 -0.00058 -0.00058 1.16610 D42 -3.03264 -0.00013 0.00000 -0.00057 -0.00057 -3.03321 D43 -0.94531 -0.00011 0.00000 -0.00050 -0.00050 -0.94581 D44 -2.93069 0.00013 0.00000 0.00059 0.00059 -2.93010 D45 -0.85040 0.00011 0.00000 0.00048 0.00048 -0.84992 D46 1.27215 0.00011 0.00000 0.00050 0.00050 1.27265 D47 1.21157 0.00003 0.00000 0.00011 0.00011 1.21168 D48 -2.99133 0.00000 0.00000 0.00000 0.00000 -2.99132 D49 -0.86878 0.00000 0.00000 0.00002 0.00002 -0.86876 D50 -0.87069 0.00006 0.00000 0.00026 0.00026 -0.87043 D51 1.20961 0.00003 0.00000 0.00015 0.00015 1.20975 D52 -2.95103 0.00004 0.00000 0.00016 0.00016 -2.95087 D53 1.25407 -0.00001 0.00000 -0.00003 -0.00003 1.25404 D54 -1.86663 -0.00022 0.00000 -0.00099 -0.00099 -1.86762 D55 -2.94431 0.00005 0.00000 0.00023 0.00023 -2.94407 D56 0.21817 -0.00016 0.00000 -0.00072 -0.00072 0.21744 D57 -0.87432 0.00004 0.00000 0.00016 0.00016 -0.87416 D58 2.28815 -0.00018 0.00000 -0.00080 -0.00080 2.28735 D59 -3.12000 -0.00019 0.00000 -0.00082 -0.00082 -3.12082 D60 0.02357 -0.00015 0.00000 -0.00066 -0.00066 0.02291 D61 0.00178 0.00002 0.00000 0.00008 0.00008 0.00186 D62 -3.13784 0.00006 0.00000 0.00025 0.00025 -3.13759 D63 3.12151 0.00019 0.00000 0.00086 0.00086 3.12237 D64 -0.02524 0.00019 0.00000 0.00083 0.00083 -0.02441 D65 0.00016 -0.00002 0.00000 -0.00007 -0.00007 0.00009 D66 3.13660 -0.00002 0.00000 -0.00010 -0.00010 3.13651 D67 -0.00126 -0.00002 0.00000 -0.00010 -0.00010 -0.00136 D68 -3.14046 -0.00002 0.00000 -0.00007 -0.00007 -3.14053 D69 3.13838 -0.00006 0.00000 -0.00027 -0.00027 3.13811 D70 -0.00082 -0.00005 0.00000 -0.00024 -0.00024 -0.00106 D71 -0.00124 0.00002 0.00000 0.00011 0.00011 -0.00113 D72 -3.14103 0.00002 0.00000 0.00007 0.00007 -3.14096 D73 3.13796 0.00002 0.00000 0.00008 0.00008 3.13804 D74 -0.00183 0.00001 0.00000 0.00004 0.00004 -0.00179 D75 0.00314 -0.00002 0.00000 -0.00010 -0.00010 0.00304 D76 -3.13766 -0.00001 0.00000 -0.00006 -0.00006 -3.13772 D77 -3.14025 -0.00001 0.00000 -0.00006 -0.00006 -3.14031 D78 0.00213 -0.00001 0.00000 -0.00003 -0.00003 0.00211 D79 -0.00262 0.00002 0.00000 0.00008 0.00008 -0.00254 D80 -3.13912 0.00002 0.00000 0.00010 0.00010 -3.13901 D81 3.13818 0.00001 0.00000 0.00005 0.00005 3.13822 D82 0.00168 0.00002 0.00000 0.00007 0.00007 0.00175 Item Value Threshold Converged? Maximum Force 0.011313 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.030353 0.001800 NO RMS Displacement 0.008595 0.001200 NO Predicted change in Energy=-4.258652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349054 0.691932 0.302369 2 6 0 0.449482 -0.184691 0.958065 3 6 0 1.523863 0.090107 1.997663 4 1 0 2.438724 0.412024 1.471833 5 6 0 1.889421 -1.232050 2.716959 6 1 0 2.194315 -1.997501 1.991332 7 1 0 2.713681 -1.097639 3.424150 8 1 0 1.033484 -1.635814 3.272089 9 14 0 1.134074 1.449524 3.304879 10 6 0 -0.408946 0.966334 4.288690 11 1 0 -0.703534 1.761826 4.983141 12 1 0 -1.247861 0.789631 3.605873 13 1 0 -0.264576 0.050363 4.872769 14 6 0 0.877985 3.171911 2.547802 15 1 0 0.877027 3.924451 3.345650 16 1 0 1.675091 3.440653 1.844552 17 1 0 -0.076192 3.255948 2.017205 18 6 0 2.637845 1.571408 4.457412 19 6 0 3.841252 2.143602 4.000709 20 6 0 4.969728 2.224222 4.817396 21 6 0 4.922468 1.731911 6.123248 22 6 0 3.742248 1.162659 6.602400 23 6 0 2.618217 1.084182 5.776836 24 1 0 1.709417 0.638256 6.174360 25 1 0 3.695537 0.780094 7.619145 26 1 0 5.799394 1.793449 6.762753 27 1 0 5.884406 2.672457 4.436925 28 1 0 3.903863 2.537922 2.987726 29 6 0 -1.371139 0.304166 -0.731160 30 1 0 -2.371446 0.672240 -0.464771 31 1 0 -1.132256 0.735158 -1.713492 32 1 0 -1.431338 -0.783632 -0.847009 33 1 0 -0.250470 1.760980 0.487042 34 1 0 0.309165 -1.245458 0.726871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596927 1.520057 0.000000 4 H 3.036067 2.139419 1.103222 0.000000 5 C 3.813492 2.502817 1.548909 2.134257 0.000000 6 H 4.068706 2.719993 2.192636 2.476980 1.097912 7 H 4.725296 3.470108 2.204830 2.483188 1.094344 8 H 4.018588 2.793120 2.200781 3.067452 1.097189 9 Si 3.433465 2.940555 1.925815 2.477615 2.847286 10 C 3.996203 3.626958 3.122872 4.043658 3.547636 11 H 4.814556 4.617317 4.082771 4.901534 4.563144 12 H 3.424987 3.292592 3.279958 4.276403 3.836652 13 H 4.615983 3.986231 3.386197 4.359472 3.306327 14 C 3.563410 3.738671 3.196455 3.348222 4.521779 15 H 4.605867 4.771626 4.115539 4.276357 5.292418 16 H 3.745792 3.928244 3.357450 3.145576 4.758275 17 H 3.096659 3.638147 3.547267 3.835380 4.949285 18 C 5.192247 4.485338 3.079866 3.208972 3.383591 19 C 5.774403 5.116907 3.687726 3.370558 4.105202 20 C 7.143026 6.413262 4.937542 4.569773 5.083890 21 C 7.921687 7.096484 5.591644 5.435691 5.439415 22 C 7.526668 6.672045 5.222567 5.346527 4.925875 23 C 6.239259 5.434520 4.058072 4.360856 3.906267 24 H 6.222576 5.429034 4.216598 4.764119 3.934979 25 H 8.360723 7.472461 6.065749 6.285260 5.598410 26 H 8.986285 8.138121 6.624774 6.418432 6.388269 27 H 7.737768 7.057207 5.624311 5.076815 5.844943 28 H 5.357809 4.844058 3.554774 2.993994 4.282986 29 C 1.504394 2.531229 3.984135 4.402257 4.988060 30 H 2.163091 3.273595 4.644985 5.191906 5.648426 31 H 2.163093 3.238091 4.609092 4.796104 5.712209 32 H 2.160949 2.674791 4.193899 4.667334 4.891870 33 H 1.089351 2.120714 2.867411 3.165637 4.302312 34 H 2.089721 1.094698 2.207744 2.799507 2.541228 6 7 8 9 10 6 H 0.000000 7 H 1.769876 0.000000 8 H 1.765980 1.770824 0.000000 9 Si 3.838163 2.999570 3.087151 0.000000 10 C 4.564991 3.841642 3.144083 1.892689 0.000000 11 H 5.610792 4.720631 4.181971 2.508167 1.096290 12 H 4.714172 4.391882 3.346450 2.489914 1.096011 13 H 4.306109 3.505200 2.662767 2.524313 1.095898 14 C 5.363320 4.729358 4.864462 1.898780 3.090543 15 H 6.216023 5.347976 5.562952 2.488574 3.360582 16 H 5.464857 4.916288 5.312254 2.527815 4.054538 17 H 5.723163 5.358788 5.170634 2.527057 3.242330 18 C 4.360663 2.863074 3.776935 1.898556 3.110871 19 C 4.888633 3.479868 4.764287 2.880058 4.419624 20 C 5.788998 4.250369 5.725545 4.195248 5.549049 21 C 6.198714 4.491127 5.881741 4.730208 5.689963 22 C 5.800402 4.033382 5.124435 4.214085 4.756491 23 C 4.899643 3.210076 4.022874 2.906326 3.375231 24 H 4.967903 3.403753 3.748527 3.036955 2.854969 25 H 6.452982 4.699777 5.640925 5.061829 5.288988 26 H 7.080562 5.387605 6.830702 5.817249 6.734137 27 H 6.434766 5.029198 6.591623 5.034158 6.522202 28 H 4.948274 3.850233 5.073461 2.992812 4.771029 29 C 5.042033 5.993114 5.056850 4.886466 5.153948 30 H 5.831477 6.641889 5.557407 5.206064 5.151047 31 H 5.679720 6.674259 5.930257 5.552532 6.050026 32 H 4.761829 5.960083 4.875298 5.367169 5.521148 33 H 4.729274 5.058111 4.576377 3.155023 3.887044 34 H 2.391280 3.616471 2.674911 3.819623 4.253735 11 12 13 14 15 11 H 0.000000 12 H 1.771530 0.000000 13 H 1.770302 1.765896 0.000000 14 C 3.228068 3.363628 4.056474 0.000000 15 H 3.139506 3.796045 4.317859 1.096758 0.000000 16 H 4.281011 4.321321 4.942314 1.096430 1.767558 17 H 3.379754 3.159018 4.297152 1.095012 1.766434 18 C 3.387841 4.054011 3.303051 3.050463 3.142181 19 C 4.665405 5.280928 4.690412 3.456777 3.519538 20 C 5.694487 6.494940 5.668039 4.774047 4.669798 21 C 5.740439 6.730380 5.594348 5.587061 5.374744 22 C 4.769274 5.832624 4.503717 5.355451 5.142315 23 C 3.481837 4.443692 3.193214 4.220626 4.124262 24 H 2.916118 3.919889 2.436474 4.501400 4.415150 25 H 5.221507 6.367387 4.874175 6.275181 6.007806 26 H 6.742114 7.786998 6.586511 6.624669 6.359832 27 H 6.672973 7.423269 6.698905 5.374243 5.275625 28 H 5.080562 5.475297 5.207419 3.122725 3.348478 29 C 5.934956 4.365860 5.717772 4.902460 5.897550 30 H 5.800765 4.224496 5.771911 5.087510 5.970659 31 H 6.788427 5.320900 6.678371 5.304476 6.309020 32 H 6.403102 4.726202 5.896842 5.701232 6.713642 33 H 4.518869 3.415468 4.707548 2.740597 3.758125 34 H 5.308968 3.854162 4.381415 4.811704 5.823094 16 17 18 19 20 16 H 0.000000 17 H 1.769440 0.000000 18 C 3.353805 4.019737 0.000000 19 C 3.320182 4.529676 1.408606 0.000000 20 C 4.601319 5.862324 2.448149 1.395326 0.000000 21 C 5.636710 6.645967 2.832008 2.417373 1.396372 22 C 5.665643 6.323477 2.446989 2.782238 2.412440 23 C 4.680310 5.109916 1.406646 2.402668 2.783850 24 H 5.157697 5.227107 2.163483 3.396401 3.871210 25 H 6.671334 7.192880 3.426579 3.869556 3.399833 26 H 6.626603 7.692961 3.919093 3.403795 2.158316 27 H 5.002885 6.459430 3.428249 2.155099 1.087341 28 H 2.662554 4.159124 2.167239 1.088826 2.140600 29 C 5.074580 4.235967 6.678259 7.276203 8.641741 30 H 5.419552 4.254873 7.080211 7.791215 9.176207 31 H 5.278312 4.624689 7.279631 7.705296 9.061126 32 H 5.893979 5.134039 7.088114 7.737524 9.061254 33 H 2.893427 2.146323 4.913465 5.406888 6.798310 34 H 5.007454 4.698523 5.222492 5.888920 7.105766 21 22 23 24 25 21 C 0.000000 22 C 1.395189 0.000000 23 C 2.418496 1.396839 0.000000 24 H 3.394464 2.142573 1.087563 0.000000 25 H 2.156159 1.087340 2.155733 2.460120 0.000000 26 H 1.087085 2.157652 3.405140 4.290523 2.487270 27 H 2.157230 3.399650 3.871172 4.958547 4.301013 28 H 3.393922 3.870831 3.397849 4.310331 4.958165 29 C 9.414396 8.981361 7.673161 7.568860 9.778819 30 H 9.885650 9.357493 8.001506 7.793116 10.107898 31 H 9.953275 9.648710 8.384085 8.384670 10.507507 32 H 9.761316 9.276192 7.985171 7.822131 10.020272 33 H 7.650291 7.327850 6.055522 6.119416 8.209750 34 H 7.698582 7.218513 6.021718 5.931628 7.941902 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289302 2.457810 0.000000 29 C 10.478227 9.217421 6.829745 0.000000 30 H 10.966168 9.807476 7.401351 1.098661 0.000000 31 H 11.000658 9.529654 7.121369 1.098998 1.760357 32 H 10.808947 9.663572 7.362220 1.095605 1.774675 33 H 8.717021 7.353167 4.910757 2.205044 2.567069 34 H 8.706862 7.758729 5.687466 2.711201 3.504746 31 32 33 34 31 H 0.000000 32 H 1.773969 0.000000 33 H 2.583061 3.106315 0.000000 34 H 3.457731 2.391596 3.067470 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2600815 0.3025185 0.2981968 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6499288949 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000696 0.000030 0.000785 Rot= 1.000000 -0.000050 -0.000011 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936901889 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011388639 -0.011092715 0.006963038 2 6 -0.012380416 0.011543876 -0.006021481 3 6 0.000735039 -0.002205871 -0.001355428 4 1 -0.000583999 0.001968047 0.000118993 5 6 -0.000052259 -0.000013159 -0.000078769 6 1 -0.000009293 -0.000027691 -0.000008882 7 1 -0.000003575 0.000052543 -0.000052981 8 1 0.000021724 0.000028454 0.000006612 9 14 -0.000358394 0.000379634 -0.000077692 10 6 -0.000020035 -0.000031889 -0.000051053 11 1 0.000108504 -0.000063849 0.000121631 12 1 -0.000008763 0.000151354 0.000001437 13 1 -0.000040558 -0.000085399 -0.000099849 14 6 0.000054677 -0.000023316 -0.000021701 15 1 0.000108004 -0.000001204 -0.000006636 16 1 -0.000033188 -0.000032518 -0.000055186 17 1 -0.000036153 -0.000006488 0.000048986 18 6 0.000229605 -0.000640085 -0.000229676 19 6 -0.000012907 0.000049276 0.000013794 20 6 -0.000018248 0.000060131 0.000020402 21 6 -0.000015947 0.000059872 0.000025676 22 6 -0.000016599 0.000037594 0.000021892 23 6 -0.000128383 0.000337184 0.000133148 24 1 0.000020121 -0.000067445 -0.000023994 25 1 0.000004955 -0.000024444 -0.000007150 26 1 -0.000009041 0.000020581 0.000009936 27 1 0.000013723 -0.000044661 -0.000013759 28 1 -0.000001045 0.000005830 0.000003149 29 6 0.000795880 -0.000566538 0.000750789 30 1 0.000022944 -0.000015281 0.000141835 31 1 0.000064401 0.000092096 0.000017765 32 1 -0.000003353 0.000002416 -0.000097369 33 1 0.000457097 -0.000576714 0.000305541 34 1 -0.000293156 0.000730378 -0.000503019 ------------------------------------------------------------------- Cartesian Forces: Max 0.012380416 RMS 0.002504214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019280145 RMS 0.001477215 Search for a local minimum. Step number 40 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00843329 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01928 0.00000 -0.05000 -0.05000 2.51061 R2 2.84289 -0.00103 0.00000 -0.00267 -0.00267 2.84023 R3 2.05857 -0.00047 0.00000 -0.00123 -0.00123 2.05734 R4 2.87249 -0.00112 0.00000 -0.00290 -0.00290 2.86959 R5 2.06868 -0.00056 0.00000 -0.00146 -0.00146 2.06722 R6 2.08479 0.00003 0.00000 0.00008 0.00008 2.08487 R7 2.92701 -0.00010 0.00000 -0.00027 -0.00027 2.92675 R8 3.63926 -0.00004 0.00000 -0.00011 -0.00011 3.63915 R9 2.07475 0.00002 0.00000 0.00006 0.00006 2.07481 R10 2.06801 -0.00003 0.00000 -0.00008 -0.00008 2.06793 R11 2.07339 -0.00002 0.00000 -0.00006 -0.00006 2.07333 R12 3.57666 -0.00004 0.00000 -0.00011 -0.00011 3.57656 R13 3.58817 -0.00005 0.00000 -0.00014 -0.00014 3.58803 R14 3.58775 0.00001 0.00000 0.00003 0.00003 3.58778 R15 2.07169 0.00000 0.00000 0.00001 0.00001 2.07170 R16 2.07116 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07095 0.00001 0.00000 0.00003 0.00003 2.07098 R18 2.07257 -0.00001 0.00000 -0.00002 -0.00002 2.07255 R19 2.07195 0.00000 0.00000 0.00001 0.00001 2.07197 R20 2.06927 0.00001 0.00000 0.00002 0.00002 2.06929 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65818 0.00001 0.00000 0.00003 0.00003 2.65820 R23 2.63678 0.00000 0.00000 0.00000 0.00000 2.63679 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63876 0.00001 0.00000 0.00001 0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63653 0.00001 0.00000 0.00002 0.00002 2.63655 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63964 0.00001 0.00000 0.00001 0.00001 2.63966 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07617 0.00001 0.00000 0.00003 0.00003 2.07619 R33 2.07680 0.00003 0.00000 0.00008 0.00008 2.07689 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17253 -0.00082 0.00000 -0.00212 -0.00212 2.17041 A2 2.09384 -0.00025 0.00000 -0.00064 -0.00064 2.09321 A3 2.01629 0.00106 0.00000 0.00276 0.00276 2.01905 A4 2.25303 -0.00047 0.00000 -0.00121 -0.00121 2.25181 A5 2.03662 -0.00050 0.00000 -0.00130 -0.00130 2.03532 A6 1.99349 0.00097 0.00000 0.00252 0.00252 1.99601 A7 1.88904 0.00007 0.00000 0.00015 0.00015 1.88919 A8 1.90721 0.00012 0.00000 -0.00016 -0.00016 1.90705 A9 2.03621 -0.00026 0.00000 -0.00026 -0.00026 2.03595 A10 1.84908 0.00054 0.00000 0.00008 0.00008 1.84916 A11 1.86022 -0.00063 0.00000 -0.00043 -0.00043 1.85979 A12 1.91251 0.00023 0.00000 0.00064 0.00064 1.91314 A13 1.93237 0.00004 0.00000 0.00010 0.00010 1.93246 A14 1.95306 -0.00010 0.00000 -0.00025 -0.00025 1.95281 A15 1.94440 0.00000 0.00000 0.00001 0.00001 1.94440 A16 1.87923 0.00003 0.00000 0.00007 0.00007 1.87929 A17 1.86970 0.00000 0.00000 -0.00001 -0.00001 1.86969 A18 1.88160 0.00004 0.00000 0.00010 0.00010 1.88170 A19 1.91519 0.00008 0.00000 0.00020 0.00020 1.91540 A20 1.97901 -0.00008 0.00000 -0.00022 -0.00022 1.97879 A21 1.87241 -0.00001 0.00000 -0.00002 -0.00002 1.87239 A22 1.90591 0.00006 0.00000 0.00015 0.00015 1.90606 A23 1.92471 -0.00003 0.00000 -0.00008 -0.00008 1.92463 A24 1.86569 -0.00002 0.00000 -0.00005 -0.00005 1.86563 A25 1.94238 -0.00001 0.00000 -0.00004 -0.00004 1.94234 A26 1.91914 -0.00003 0.00000 -0.00007 -0.00007 1.91907 A27 1.96385 0.00000 0.00000 0.00001 0.00001 1.96386 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87997 0.00000 0.00000 -0.00001 -0.00001 1.87996 A30 1.87352 0.00002 0.00000 0.00005 0.00005 1.87357 A31 1.90972 0.00000 0.00000 -0.00001 -0.00001 1.90971 A32 1.96062 -0.00001 0.00000 -0.00002 -0.00002 1.96060 A33 1.96096 -0.00003 0.00000 -0.00007 -0.00007 1.96089 A34 1.87449 0.00000 0.00000 -0.00001 -0.00001 1.87448 A35 1.87452 0.00003 0.00000 0.00009 0.00009 1.87461 A36 1.87957 0.00001 0.00000 0.00003 0.00003 1.87960 A37 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A38 2.13664 0.00000 0.00000 0.00001 0.00001 2.13665 A39 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09194 0.00000 0.00000 0.00000 0.00000 2.09195 A42 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 -0.00001 -0.00001 2.12196 A53 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A54 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 A55 1.94513 -0.00018 0.00000 -0.00045 -0.00045 1.94467 A56 1.94477 -0.00013 0.00000 -0.00034 -0.00034 1.94443 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88414 0.00002 0.00000 0.00005 0.00005 1.88420 A60 1.88263 0.00001 0.00000 0.00002 0.00002 1.88265 D1 3.12352 -0.00038 0.00000 -0.00003 -0.00003 3.12349 D2 -0.02959 0.00040 0.00000 0.00008 0.00008 -0.02951 D3 0.01824 -0.00042 0.00000 -0.00012 -0.00012 0.01813 D4 -3.13487 0.00037 0.00000 -0.00001 -0.00001 -3.13487 D5 2.16411 -0.00004 0.00000 -0.00011 -0.00011 2.16399 D6 -2.04639 -0.00009 0.00000 -0.00024 -0.00024 -2.04662 D7 0.05777 -0.00006 0.00000 -0.00016 -0.00016 0.05761 D8 -1.01235 -0.00003 0.00000 -0.00009 -0.00009 -1.01244 D9 1.06034 -0.00008 0.00000 -0.00021 -0.00021 1.06013 D10 -3.11869 -0.00005 0.00000 -0.00013 -0.00013 -3.11882 D11 -1.39626 0.00145 0.00000 0.00000 0.00000 -1.39626 D12 2.88090 0.00072 0.00000 -0.00009 -0.00009 2.88081 D13 0.70009 0.00051 0.00000 -0.00062 -0.00062 0.69948 D14 1.75661 0.00069 0.00000 -0.00009 -0.00009 1.75653 D15 -0.24941 -0.00005 0.00000 -0.00017 -0.00017 -0.24958 D16 -2.43022 -0.00025 0.00000 -0.00070 -0.00070 -2.43092 D17 0.97078 0.00016 0.00000 0.00002 0.00002 0.97080 D18 3.06730 0.00015 0.00000 0.00001 0.00001 3.06731 D19 -1.10799 0.00014 0.00000 -0.00004 -0.00004 -1.10803 D20 -1.06080 -0.00026 0.00000 -0.00011 -0.00011 -1.06091 D21 1.03572 -0.00027 0.00000 -0.00013 -0.00013 1.03559 D22 -3.13958 -0.00028 0.00000 -0.00017 -0.00017 -3.13975 D23 -3.06135 0.00008 0.00000 0.00004 0.00004 -3.06131 D24 -0.96483 0.00008 0.00000 0.00003 0.00003 -0.96480 D25 1.14306 0.00006 0.00000 -0.00002 -0.00002 1.14304 D26 1.05019 0.00022 0.00000 0.00010 0.00010 1.05029 D27 -1.08607 0.00015 0.00000 -0.00009 -0.00009 -1.08617 D28 3.14134 0.00023 0.00000 0.00011 0.00011 3.14146 D29 -3.12133 -0.00034 0.00000 -0.00020 -0.00020 -3.12153 D30 1.02559 -0.00041 0.00000 -0.00039 -0.00039 1.02520 D31 -1.03017 -0.00033 0.00000 -0.00019 -0.00019 -1.03036 D32 -1.12794 0.00007 0.00000 -0.00002 -0.00002 -1.12796 D33 3.01899 -0.00001 0.00000 -0.00022 -0.00022 3.01877 D34 0.96322 0.00007 0.00000 -0.00001 -0.00001 0.96321 D35 -3.05815 -0.00009 0.00000 -0.00024 -0.00024 -3.05840 D36 -0.97428 -0.00009 0.00000 -0.00023 -0.00023 -0.97451 D37 1.11311 -0.00008 0.00000 -0.00021 -0.00021 1.11290 D38 -0.87904 -0.00011 0.00000 -0.00027 -0.00027 -0.87931 D39 1.20483 -0.00010 0.00000 -0.00026 -0.00026 1.20457 D40 -2.99095 -0.00009 0.00000 -0.00024 -0.00024 -2.99120 D41 1.16610 -0.00011 0.00000 -0.00029 -0.00029 1.16581 D42 -3.03321 -0.00011 0.00000 -0.00028 -0.00028 -3.03349 D43 -0.94581 -0.00010 0.00000 -0.00026 -0.00026 -0.94608 D44 -2.93010 0.00011 0.00000 0.00030 0.00030 -2.92981 D45 -0.84992 0.00010 0.00000 0.00027 0.00027 -0.84965 D46 1.27265 0.00009 0.00000 0.00024 0.00024 1.27289 D47 1.21168 0.00003 0.00000 0.00007 0.00007 1.21175 D48 -2.99132 0.00002 0.00000 0.00004 0.00004 -2.99128 D49 -0.86876 0.00001 0.00000 0.00002 0.00002 -0.86874 D50 -0.87043 0.00004 0.00000 0.00011 0.00011 -0.87032 D51 1.20975 0.00003 0.00000 0.00008 0.00008 1.20984 D52 -2.95087 0.00002 0.00000 0.00006 0.00006 -2.95081 D53 1.25404 -0.00004 0.00000 -0.00011 -0.00011 1.25393 D54 -1.86762 -0.00025 0.00000 -0.00064 -0.00064 -1.86826 D55 -2.94407 0.00003 0.00000 0.00008 0.00008 -2.94399 D56 0.21744 -0.00017 0.00000 -0.00045 -0.00045 0.21700 D57 -0.87416 0.00007 0.00000 0.00018 0.00018 -0.87398 D58 2.28735 -0.00013 0.00000 -0.00034 -0.00034 2.28701 D59 -3.12082 -0.00018 0.00000 -0.00046 -0.00046 -3.12129 D60 0.02291 -0.00014 0.00000 -0.00037 -0.00037 0.02254 D61 0.00186 0.00002 0.00000 0.00004 0.00004 0.00190 D62 -3.13759 0.00005 0.00000 0.00013 0.00013 -3.13746 D63 3.12237 0.00018 0.00000 0.00048 0.00048 3.12284 D64 -0.02441 0.00018 0.00000 0.00047 0.00047 -0.02394 D65 0.00009 -0.00001 0.00000 -0.00003 -0.00003 0.00006 D66 3.13651 -0.00002 0.00000 -0.00005 -0.00005 3.13646 D67 -0.00136 -0.00002 0.00000 -0.00005 -0.00005 -0.00142 D68 -3.14053 -0.00002 0.00000 -0.00004 -0.00004 -3.14057 D69 3.13811 -0.00005 0.00000 -0.00014 -0.00014 3.13797 D70 -0.00106 -0.00005 0.00000 -0.00013 -0.00013 -0.00118 D71 -0.00113 0.00002 0.00000 0.00006 0.00006 -0.00107 D72 -3.14096 0.00001 0.00000 0.00004 0.00004 -3.14092 D73 3.13804 0.00002 0.00000 0.00004 0.00004 3.13808 D74 -0.00179 0.00001 0.00000 0.00002 0.00002 -0.00177 D75 0.00304 -0.00002 0.00000 -0.00005 -0.00005 0.00299 D76 -3.13772 -0.00001 0.00000 -0.00003 -0.00003 -3.13776 D77 -3.14031 -0.00001 0.00000 -0.00003 -0.00003 -3.14035 D78 0.00211 -0.00001 0.00000 -0.00002 -0.00002 0.00209 D79 -0.00254 0.00002 0.00000 0.00004 0.00004 -0.00250 D80 -3.13901 0.00002 0.00000 0.00005 0.00005 -3.13896 D81 3.13822 0.00001 0.00000 0.00002 0.00002 3.13825 D82 0.00175 0.00001 0.00000 0.00004 0.00004 0.00179 Item Value Threshold Converged? Maximum Force 0.019280 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.030462 0.001800 NO RMS Displacement 0.008428 0.001200 NO Predicted change in Energy=-1.995229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336713 0.683990 0.315330 2 6 0 0.445553 -0.178240 0.955393 3 6 0 1.519624 0.093935 1.993755 4 1 0 2.434411 0.416417 1.468049 5 6 0 1.884754 -1.229655 2.710325 6 1 0 2.188798 -1.994033 1.983167 7 1 0 2.709488 -1.096800 3.417193 8 1 0 1.028930 -1.633894 3.265225 9 14 0 1.131265 1.451941 3.302773 10 6 0 -0.411583 0.968867 4.286804 11 1 0 -0.705020 1.763737 4.982461 12 1 0 -1.250977 0.793834 3.604189 13 1 0 -0.267709 0.052003 4.869630 14 6 0 0.876379 3.175270 2.547624 15 1 0 0.876514 3.926974 3.346246 16 1 0 1.673403 3.444001 1.844267 17 1 0 -0.077990 3.260632 2.017563 18 6 0 2.635630 1.571414 4.454810 19 6 0 3.839261 2.143277 3.998249 20 6 0 4.967984 2.222632 4.814724 21 6 0 4.920742 1.729409 6.120240 22 6 0 3.740309 1.160454 6.599252 23 6 0 2.616028 1.083235 5.773898 24 1 0 1.707057 0.637563 6.171317 25 1 0 3.693624 0.777158 7.615722 26 1 0 5.797849 1.789996 6.759588 27 1 0 5.882835 2.670604 4.434358 28 1 0 3.901830 2.538408 2.985578 29 6 0 -1.358285 0.297590 -0.717163 30 1 0 -2.358379 0.665250 -0.449353 31 1 0 -1.119809 0.730165 -1.698947 32 1 0 -1.418528 -0.790039 -0.834697 33 1 0 -0.236199 1.751643 0.503161 34 1 0 0.302799 -1.237110 0.720681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571237 1.518520 0.000000 4 H 3.013218 2.138221 1.103266 0.000000 5 C 3.785888 2.501312 1.548768 2.134227 0.000000 6 H 4.041249 2.718883 2.192605 2.477083 1.097941 7 H 4.698095 3.468373 2.204495 2.482872 1.094302 8 H 3.992423 2.791877 2.200638 3.067408 1.097159 9 Si 3.416068 2.939027 1.925754 2.477238 2.847753 10 C 3.982381 3.626132 3.123002 4.043545 3.548514 11 H 4.804541 4.616532 4.082847 4.901264 4.563981 12 H 3.415339 3.292304 3.280182 4.276403 3.837488 13 H 4.598458 3.985349 3.386292 4.359473 3.307316 14 C 3.558258 3.737223 3.196116 3.347269 4.521797 15 H 4.601665 4.770188 4.115217 4.275357 5.292615 16 H 3.741106 3.926620 3.356924 3.144350 4.757919 17 H 3.098970 3.637052 3.546958 3.834538 4.949238 18 C 5.172779 4.483709 3.079806 3.208621 3.384233 19 C 5.756055 5.115239 3.687616 3.370097 4.105547 20 C 7.124027 6.411786 4.937651 4.569643 5.084593 21 C 7.901310 7.095216 5.591981 5.435869 5.440662 22 C 7.505784 6.670881 5.222978 5.346793 4.927418 23 C 6.218844 5.433255 4.058360 4.360958 3.907646 24 H 6.202558 5.427964 4.216952 4.764313 3.936565 25 H 8.339544 7.471461 6.066265 6.285668 5.600198 26 H 8.965743 8.136935 6.625179 6.418708 6.389611 27 H 7.719832 7.055717 5.624356 5.076611 5.845422 28 H 5.341754 4.842280 3.554443 2.993168 4.282833 29 C 1.502983 2.505532 3.958903 4.378791 4.959582 30 H 2.161534 3.247588 4.618884 5.168093 5.619468 31 H 2.161639 3.212644 4.583388 4.770826 5.684187 32 H 2.160012 2.655847 4.173044 4.647937 4.865401 33 H 1.088700 2.096127 2.837742 3.137832 4.272956 34 H 2.064923 1.093926 2.207502 2.799372 2.541913 6 7 8 9 10 6 H 0.000000 7 H 1.769908 0.000000 8 H 1.765974 1.770830 0.000000 9 Si 3.838550 2.999992 3.087759 0.000000 10 C 4.565907 3.842432 3.145325 1.892633 0.000000 11 H 5.611665 4.721398 4.183226 2.508090 1.096295 12 H 4.715079 4.392578 3.347646 2.489786 1.095984 13 H 4.307245 3.506140 2.664139 2.524282 1.095914 14 C 5.363091 4.729377 4.864799 1.898705 3.090599 15 H 6.215979 5.348189 5.563546 2.488490 3.360691 16 H 5.464169 4.915938 5.312201 2.527738 4.054558 17 H 5.722850 5.358750 5.170910 2.526940 3.242364 18 C 4.361318 2.863821 3.777644 1.898573 3.110756 19 C 4.888958 3.480246 4.764693 2.880083 4.419523 20 C 5.789806 4.251179 5.726245 4.195280 5.548907 21 C 6.200234 4.492612 5.882951 4.730248 5.689781 22 C 5.802259 4.035255 5.125982 4.214125 4.756294 23 C 4.901198 3.211750 4.024314 2.906359 3.375049 24 H 4.969706 3.405595 3.750300 3.036988 2.854784 25 H 6.455204 4.701902 5.642746 5.061872 5.288778 26 H 7.082254 5.389171 6.831997 5.817290 6.733942 27 H 6.435300 5.029721 6.592114 5.034188 6.522069 28 H 4.947962 3.850027 5.073446 2.992834 4.770973 29 C 5.012496 5.965232 5.028801 4.867265 5.136783 30 H 5.802221 6.613492 5.527930 5.184105 5.129657 31 H 5.650319 6.646518 5.903292 5.532223 6.032227 32 H 4.733156 5.934070 4.848866 5.352250 5.507945 33 H 4.701183 5.028148 4.548781 3.130112 3.867744 34 H 2.392446 3.617045 2.675706 3.818972 4.253693 11 12 13 14 15 11 H 0.000000 12 H 1.771556 0.000000 13 H 1.770313 1.765920 0.000000 14 C 3.228263 3.363512 4.056531 0.000000 15 H 3.139753 3.795962 4.318027 1.096748 0.000000 16 H 4.281174 4.321193 4.942307 1.096437 1.767551 17 H 3.380012 3.158857 4.297160 1.095022 1.766491 18 C 3.387529 4.053875 3.303039 3.050357 3.141985 19 C 4.665107 5.280796 4.690409 3.456587 3.519170 20 C 5.694005 6.494793 5.668079 4.773729 4.669190 21 C 5.739767 6.730225 5.594438 5.586678 5.374022 22 C 4.768534 5.832473 4.503827 5.355115 5.141692 23 C 3.481209 4.443547 3.193286 4.220406 4.123864 24 H 2.915436 3.919762 2.436590 4.501237 4.414867 25 H 5.220677 6.367240 4.874323 6.274824 6.007152 26 H 6.741378 7.786837 6.586619 6.624235 6.359019 27 H 6.672531 7.423121 6.698935 5.373924 5.275007 28 H 5.080426 5.475184 5.207391 3.122619 3.348243 29 C 5.921322 4.351076 5.697537 4.892198 5.888807 30 H 5.783154 4.204055 5.747918 5.074025 5.959023 31 H 6.773590 5.305140 6.658242 5.291188 6.297528 32 H 6.392980 4.715977 5.879862 5.694767 6.708034 33 H 4.503783 3.400522 4.685704 2.728437 3.748776 34 H 5.308818 3.854033 4.381902 4.809970 5.821555 16 17 18 19 20 16 H 0.000000 17 H 1.769472 0.000000 18 C 3.353715 4.019623 0.000000 19 C 3.320010 4.529510 1.408618 0.000000 20 C 4.601046 5.862031 2.448162 1.395329 0.000000 21 C 5.636398 6.645594 2.832023 2.417382 1.396379 22 C 5.665384 6.323134 2.447004 2.782256 2.412457 23 C 4.680145 5.109681 1.406661 2.402690 2.783871 24 H 5.157576 5.226907 2.163497 3.396424 3.871231 25 H 6.671060 7.192503 3.426595 3.869574 3.399850 26 H 6.626249 7.692533 3.919108 3.403802 2.158321 27 H 5.002603 6.459138 3.428261 2.155101 1.087341 28 H 2.662438 4.159042 2.167252 1.088827 2.140601 29 C 5.064776 4.230544 6.657574 7.256456 8.621441 30 H 5.407163 4.245215 7.057768 7.770230 9.154864 31 H 5.265102 4.615310 7.258082 7.684224 9.039723 32 H 5.887612 5.132286 7.070471 7.720496 9.043212 33 H 2.882571 2.143709 4.888294 5.383158 6.774579 34 H 5.005377 4.696444 5.222416 5.888636 7.105980 21 22 23 24 25 21 C 0.000000 22 C 1.395200 0.000000 23 C 2.418512 1.396847 0.000000 24 H 3.394482 2.142581 1.087563 0.000000 25 H 2.156170 1.087339 2.155739 2.460130 0.000000 26 H 1.087085 2.157661 3.405156 4.290541 2.487282 27 H 2.157236 3.399667 3.871193 4.958569 4.301030 28 H 3.393931 3.870850 3.397873 4.310356 4.958183 29 C 9.392889 8.959359 7.651553 7.547388 9.756471 30 H 9.862940 9.333919 7.977987 7.769287 10.083883 31 H 9.931084 9.626318 8.362089 8.363062 10.484960 32 H 9.741926 9.256437 7.966199 7.803305 9.999989 33 H 7.625359 7.302358 6.030143 6.094703 8.184231 34 H 7.699407 7.219583 6.022460 5.932603 7.943334 26 27 28 29 30 26 H 0.000000 27 H 2.487848 0.000000 28 H 4.289308 2.457808 0.000000 29 C 10.456545 9.197999 6.811781 0.000000 30 H 10.943397 9.787221 7.382255 1.098675 0.000000 31 H 10.978345 9.508931 7.101505 1.099041 1.760612 32 H 10.789154 9.646186 7.347059 1.095619 1.774733 33 H 8.692185 7.330851 4.889240 2.205117 2.567330 34 H 8.707890 7.758765 5.686591 2.679907 3.474165 31 32 33 34 31 H 0.000000 32 H 1.774030 0.000000 33 H 2.583305 3.106110 0.000000 34 H 3.427621 2.362634 3.044746 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2608638 0.3034610 0.2991561 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7367543302 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000861 -0.000453 -0.000704 Rot= 1.000000 0.000069 0.000014 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937125132 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004587611 0.006774587 -0.006285319 2 6 0.003613307 -0.006456744 0.007206947 3 6 0.001778910 -0.002597561 -0.000458056 4 1 -0.000594118 0.001884818 0.000139654 5 6 0.000171590 0.000101067 0.000090086 6 1 -0.000028761 0.000003116 0.000000615 7 1 0.000016480 -0.000032592 0.000012616 8 1 -0.000002295 0.000004271 0.000023436 9 14 -0.000128725 0.000223817 -0.000014165 10 6 -0.000013150 -0.000014850 -0.000035735 11 1 0.000088017 -0.000070354 0.000112431 12 1 -0.000067422 0.000150358 0.000024498 13 1 -0.000038681 -0.000077832 -0.000121156 14 6 0.000024818 0.000020309 0.000009893 15 1 0.000100957 0.000017035 -0.000009564 16 1 -0.000039189 -0.000039587 -0.000053279 17 1 -0.000027342 0.000055827 0.000063394 18 6 0.000214105 -0.000604919 -0.000205176 19 6 -0.000021726 0.000048566 0.000023155 20 6 -0.000022651 0.000054777 0.000024594 21 6 -0.000022931 0.000052621 0.000021813 22 6 -0.000013770 0.000039485 0.000013100 23 6 -0.000116980 0.000341169 0.000117903 24 1 0.000020413 -0.000067996 -0.000023838 25 1 0.000005159 -0.000023612 -0.000006638 26 1 -0.000008954 0.000020072 0.000010237 27 1 0.000013623 -0.000043024 -0.000012964 28 1 0.000000199 0.000001000 0.000003351 29 6 -0.000498911 0.000330281 -0.000405274 30 1 -0.000029818 -0.000073837 -0.000036297 31 1 -0.000088152 0.000031893 0.000010785 32 1 0.000074261 0.000005612 -0.000016462 33 1 -0.000219084 0.000344941 -0.000228155 34 1 0.000448434 -0.000402714 0.000003569 ------------------------------------------------------------------- Cartesian Forces: Max 0.007206947 RMS 0.001498842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011308668 RMS 0.000879151 Search for a local minimum. Step number 41 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00857595 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01131 0.00000 0.05000 0.05000 2.56061 R2 2.84023 0.00060 0.00000 0.00266 0.00266 2.84289 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05857 R4 2.86959 0.00064 0.00000 0.00285 0.00285 2.87243 R5 2.06722 0.00033 0.00000 0.00147 0.00147 2.06869 R6 2.08487 -0.00001 0.00000 -0.00004 -0.00004 2.08483 R7 2.92675 0.00003 0.00000 0.00015 0.00015 2.92690 R8 3.63915 0.00002 0.00000 0.00011 0.00011 3.63926 R9 2.07481 -0.00001 0.00000 -0.00005 -0.00005 2.07476 R10 2.06793 0.00002 0.00000 0.00007 0.00007 2.06801 R11 2.07333 0.00001 0.00000 0.00006 0.00006 2.07339 R12 3.57656 0.00002 0.00000 0.00007 0.00007 3.57663 R13 3.58803 0.00004 0.00000 0.00017 0.00017 3.58820 R14 3.58778 0.00001 0.00000 0.00002 0.00002 3.58781 R15 2.07170 0.00000 0.00000 -0.00001 -0.00001 2.07169 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07116 R17 2.07098 -0.00001 0.00000 -0.00002 -0.00002 2.07095 R18 2.07255 0.00000 0.00000 0.00001 0.00001 2.07257 R19 2.07197 0.00000 0.00000 -0.00001 -0.00001 2.07196 R20 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65820 -0.00001 0.00000 -0.00003 -0.00003 2.65817 R23 2.63679 0.00000 0.00000 -0.00001 -0.00001 2.63678 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 -0.00001 -0.00001 2.63876 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63655 -0.00001 0.00000 -0.00002 -0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 0.00000 0.00000 -0.00001 -0.00001 2.63965 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07619 -0.00001 0.00000 -0.00002 -0.00002 2.07617 R33 2.07689 -0.00002 0.00000 -0.00008 -0.00008 2.07680 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17041 0.00048 0.00000 0.00213 0.00213 2.17253 A2 2.09321 0.00015 0.00000 0.00065 0.00065 2.09386 A3 2.01905 -0.00063 0.00000 -0.00277 -0.00277 2.01628 A4 2.25181 0.00028 0.00000 0.00125 0.00125 2.25306 A5 2.03532 0.00030 0.00000 0.00131 0.00131 2.03662 A6 1.99601 -0.00058 0.00000 -0.00255 -0.00255 1.99345 A7 1.88919 -0.00004 0.00000 -0.00022 -0.00022 1.88897 A8 1.90705 0.00027 0.00000 0.00041 0.00041 1.90745 A9 2.03595 -0.00005 0.00000 0.00049 0.00049 2.03644 A10 1.84916 0.00054 0.00000 0.00017 0.00017 1.84933 A11 1.85979 -0.00058 0.00000 -0.00051 -0.00051 1.85928 A12 1.91314 -0.00011 0.00000 -0.00038 -0.00038 1.91276 A13 1.93246 -0.00001 0.00000 -0.00006 -0.00006 1.93241 A14 1.95281 0.00005 0.00000 0.00023 0.00023 1.95304 A15 1.94440 -0.00001 0.00000 -0.00004 -0.00004 1.94437 A16 1.87929 -0.00001 0.00000 -0.00005 -0.00005 1.87925 A17 1.86969 0.00000 0.00000 0.00000 0.00000 1.86969 A18 1.88170 -0.00002 0.00000 -0.00011 -0.00011 1.88159 A19 1.91540 0.00006 0.00000 0.00025 0.00025 1.91565 A20 1.97879 0.00001 0.00000 0.00005 0.00005 1.97885 A21 1.87239 -0.00003 0.00000 -0.00011 -0.00011 1.87228 A22 1.90606 0.00002 0.00000 0.00007 0.00007 1.90613 A23 1.92463 -0.00001 0.00000 -0.00002 -0.00002 1.92461 A24 1.86563 -0.00006 0.00000 -0.00026 -0.00026 1.86538 A25 1.94234 0.00000 0.00000 -0.00001 -0.00001 1.94234 A26 1.91907 0.00004 0.00000 0.00020 0.00020 1.91926 A27 1.96386 -0.00002 0.00000 -0.00010 -0.00010 1.96377 A28 1.88180 -0.00002 0.00000 -0.00009 -0.00009 1.88172 A29 1.87996 0.00000 0.00000 0.00000 0.00000 1.87997 A30 1.87357 0.00000 0.00000 -0.00002 -0.00002 1.87355 A31 1.90971 0.00000 0.00000 0.00001 0.00001 1.90972 A32 1.96060 -0.00003 0.00000 -0.00013 -0.00013 1.96047 A33 1.96089 0.00005 0.00000 0.00024 0.00024 1.96113 A34 1.87448 0.00000 0.00000 -0.00002 -0.00002 1.87446 A35 1.87461 -0.00001 0.00000 -0.00006 -0.00006 1.87455 A36 1.87960 -0.00001 0.00000 -0.00005 -0.00005 1.87955 A37 2.10126 0.00001 0.00000 0.00003 0.00003 2.10129 A38 2.13665 0.00000 0.00000 -0.00001 -0.00001 2.13663 A39 2.04513 0.00000 0.00000 -0.00001 -0.00001 2.04512 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A42 2.06815 0.00000 0.00000 -0.00001 -0.00001 2.06814 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08708 0.00000 0.00000 -0.00001 -0.00001 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12196 0.00000 0.00000 0.00001 0.00001 2.12198 A53 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A54 2.07081 0.00000 0.00000 -0.00001 -0.00001 2.07080 A55 1.94467 0.00010 0.00000 0.00045 0.00045 1.94512 A56 1.94443 0.00008 0.00000 0.00034 0.00034 1.94477 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88420 -0.00001 0.00000 -0.00006 -0.00006 1.88414 A60 1.88265 0.00000 0.00000 -0.00002 -0.00002 1.88263 D1 3.12349 -0.00041 0.00000 -0.00018 -0.00018 3.12331 D2 -0.02951 0.00042 0.00000 0.00020 0.00020 -0.02931 D3 0.01813 -0.00044 0.00000 -0.00031 -0.00031 0.01781 D4 -3.13487 0.00039 0.00000 0.00007 0.00007 -3.13481 D5 2.16399 -0.00009 0.00000 -0.00042 -0.00042 2.16357 D6 -2.04662 -0.00007 0.00000 -0.00029 -0.00029 -2.04692 D7 0.05761 -0.00008 0.00000 -0.00037 -0.00037 0.05724 D8 -1.01244 -0.00005 0.00000 -0.00023 -0.00023 -1.01267 D9 1.06013 -0.00002 0.00000 -0.00011 -0.00011 1.06002 D10 -3.11882 -0.00004 0.00000 -0.00018 -0.00018 -3.11900 D11 -1.39626 0.00144 0.00000 0.00000 0.00000 -1.39626 D12 2.88081 0.00068 0.00000 -0.00030 -0.00030 2.88052 D13 0.69948 0.00063 0.00000 -0.00051 -0.00051 0.69897 D14 1.75653 0.00063 0.00000 -0.00040 -0.00039 1.75613 D15 -0.24958 -0.00013 0.00000 -0.00069 -0.00069 -0.25027 D16 -2.43092 -0.00019 0.00000 -0.00090 -0.00090 -2.43182 D17 0.97080 0.00008 0.00000 -0.00030 -0.00030 0.97050 D18 3.06731 0.00010 0.00000 -0.00024 -0.00024 3.06707 D19 -1.10803 0.00010 0.00000 -0.00024 -0.00024 -1.10827 D20 -1.06091 -0.00029 0.00000 -0.00034 -0.00034 -1.06125 D21 1.03559 -0.00028 0.00000 -0.00028 -0.00028 1.03532 D22 -3.13975 -0.00028 0.00000 -0.00028 -0.00028 -3.14002 D23 -3.06131 0.00015 0.00000 0.00035 0.00035 -3.06096 D24 -0.96480 0.00016 0.00000 0.00041 0.00041 -0.96439 D25 1.14304 0.00016 0.00000 0.00041 0.00041 1.14346 D26 1.05029 0.00022 0.00000 0.00017 0.00017 1.05046 D27 -1.08617 0.00015 0.00000 -0.00014 -0.00014 -1.08631 D28 3.14146 0.00023 0.00000 0.00022 0.00022 -3.14151 D29 -3.12153 -0.00030 0.00000 -0.00018 -0.00018 -3.12171 D30 1.02520 -0.00037 0.00000 -0.00050 -0.00050 1.02470 D31 -1.03036 -0.00029 0.00000 -0.00014 -0.00014 -1.03050 D32 -1.12796 -0.00002 0.00000 -0.00044 -0.00044 -1.12840 D33 3.01877 -0.00009 0.00000 -0.00075 -0.00075 3.01802 D34 0.96321 -0.00001 0.00000 -0.00039 -0.00039 0.96282 D35 -3.05840 -0.00013 0.00000 -0.00057 -0.00057 -3.05897 D36 -0.97451 -0.00012 0.00000 -0.00055 -0.00055 -0.97507 D37 1.11290 -0.00011 0.00000 -0.00050 -0.00050 1.11240 D38 -0.87931 -0.00006 0.00000 -0.00029 -0.00029 -0.87960 D39 1.20457 -0.00006 0.00000 -0.00027 -0.00027 1.20430 D40 -2.99120 -0.00005 0.00000 -0.00022 -0.00022 -2.99141 D41 1.16581 -0.00013 0.00000 -0.00057 -0.00057 1.16524 D42 -3.03349 -0.00012 0.00000 -0.00055 -0.00055 -3.03404 D43 -0.94608 -0.00011 0.00000 -0.00050 -0.00050 -0.94657 D44 -2.92981 0.00012 0.00000 0.00054 0.00054 -2.92926 D45 -0.84965 0.00010 0.00000 0.00044 0.00044 -0.84921 D46 1.27289 0.00010 0.00000 0.00046 0.00046 1.27334 D47 1.21175 0.00003 0.00000 0.00013 0.00013 1.21188 D48 -2.99128 0.00001 0.00000 0.00003 0.00003 -2.99125 D49 -0.86874 0.00001 0.00000 0.00004 0.00004 -0.86870 D50 -0.87032 0.00006 0.00000 0.00026 0.00026 -0.87005 D51 1.20984 0.00004 0.00000 0.00016 0.00016 1.21000 D52 -2.95081 0.00004 0.00000 0.00018 0.00018 -2.95063 D53 1.25393 -0.00001 0.00000 -0.00004 -0.00004 1.25389 D54 -1.86826 -0.00021 0.00000 -0.00092 -0.00092 -1.86918 D55 -2.94399 0.00004 0.00000 0.00018 0.00018 -2.94382 D56 0.21700 -0.00016 0.00000 -0.00070 -0.00070 0.21630 D57 -0.87398 0.00002 0.00000 0.00010 0.00010 -0.87388 D58 2.28701 -0.00018 0.00000 -0.00077 -0.00077 2.28624 D59 -3.12129 -0.00017 0.00000 -0.00076 -0.00076 -3.12204 D60 0.02254 -0.00014 0.00000 -0.00063 -0.00063 0.02191 D61 0.00190 0.00002 0.00000 0.00007 0.00007 0.00198 D62 -3.13746 0.00005 0.00000 0.00021 0.00021 -3.13725 D63 3.12284 0.00018 0.00000 0.00079 0.00079 3.12363 D64 -0.02394 0.00018 0.00000 0.00078 0.00078 -0.02316 D65 0.00006 -0.00001 0.00000 -0.00006 -0.00006 0.00000 D66 3.13646 -0.00002 0.00000 -0.00007 -0.00007 3.13639 D67 -0.00142 -0.00002 0.00000 -0.00009 -0.00009 -0.00151 D68 -3.14057 -0.00002 0.00000 -0.00007 -0.00007 -3.14064 D69 3.13797 -0.00005 0.00000 -0.00022 -0.00022 3.13775 D70 -0.00118 -0.00005 0.00000 -0.00020 -0.00020 -0.00138 D71 -0.00107 0.00002 0.00000 0.00009 0.00009 -0.00098 D72 -3.14092 0.00001 0.00000 0.00006 0.00006 -3.14086 D73 3.13808 0.00002 0.00000 0.00007 0.00007 3.13815 D74 -0.00177 0.00001 0.00000 0.00004 0.00004 -0.00172 D75 0.00299 -0.00002 0.00000 -0.00008 -0.00008 0.00291 D76 -3.13776 -0.00001 0.00000 -0.00006 -0.00006 -3.13781 D77 -3.14035 -0.00001 0.00000 -0.00005 -0.00005 -3.14040 D78 0.00209 -0.00001 0.00000 -0.00003 -0.00003 0.00206 D79 -0.00250 0.00002 0.00000 0.00007 0.00007 -0.00244 D80 -3.13896 0.00002 0.00000 0.00008 0.00008 -3.13888 D81 3.13825 0.00001 0.00000 0.00004 0.00004 3.13829 D82 0.00179 0.00001 0.00000 0.00005 0.00005 0.00184 Item Value Threshold Converged? Maximum Force 0.011309 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.030215 0.001800 NO RMS Displacement 0.008582 0.001200 NO Predicted change in Energy=-4.224849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349766 0.691863 0.302666 2 6 0 0.449319 -0.184820 0.957613 3 6 0 1.523450 0.089699 1.997500 4 1 0 2.438112 0.412689 1.471936 5 6 0 1.889660 -1.232553 2.716160 6 1 0 2.194767 -1.997606 1.990199 7 1 0 2.713947 -1.098067 3.423301 8 1 0 1.033958 -1.636881 3.271248 9 14 0 1.133905 1.448920 3.304986 10 6 0 -0.408972 0.966411 4.289324 11 1 0 -0.702517 1.761769 4.984372 12 1 0 -1.248458 0.790716 3.606951 13 1 0 -0.264907 0.050036 4.872848 14 6 0 0.878789 3.171521 2.548029 15 1 0 0.878791 3.924059 3.345877 16 1 0 1.675909 3.439559 1.844524 17 1 0 -0.075475 3.256429 2.017718 18 6 0 2.637986 1.570373 4.457208 19 6 0 3.841431 2.142344 4.000329 20 6 0 4.969651 2.223920 4.817274 21 6 0 4.922039 1.732982 6.123631 22 6 0 3.741777 1.163973 6.602963 23 6 0 2.618012 1.084512 5.777128 24 1 0 1.709135 0.638910 6.174840 25 1 0 3.694811 0.782396 7.620067 26 1 0 5.798738 1.795356 6.763368 27 1 0 5.884396 2.671862 4.436618 28 1 0 3.904222 2.535914 2.987067 29 6 0 -1.371359 0.304377 -0.731452 30 1 0 -2.372097 0.670950 -0.464600 31 1 0 -1.132916 0.737003 -1.713171 32 1 0 -1.430328 -0.783326 -0.848811 33 1 0 -0.252188 1.760782 0.488598 34 1 0 0.310049 -1.245440 0.725103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596921 1.520027 0.000000 4 H 3.036016 2.139356 1.103244 0.000000 5 C 3.813575 2.502961 1.548849 2.134412 0.000000 6 H 4.068864 2.720113 2.192616 2.477365 1.097914 7 H 4.725309 3.470184 2.204763 2.483202 1.094342 8 H 4.018733 2.793419 2.200708 3.067558 1.097192 9 Si 3.433415 2.940735 1.925811 2.476854 2.847488 10 C 3.996538 3.627987 3.123353 4.043534 3.548802 11 H 4.815340 4.618519 4.083155 4.901099 4.564004 12 H 3.425743 3.294405 3.281041 4.276914 3.838608 13 H 4.615811 3.986771 3.386359 4.359362 3.307341 14 C 3.563664 3.738835 3.196294 3.346732 4.521725 15 H 4.606253 4.771911 4.115340 4.274676 5.292358 16 H 3.745734 3.927755 3.356815 3.143520 4.757528 17 H 3.097359 3.638877 3.547555 3.834430 4.949802 18 C 5.192173 4.485324 3.079733 3.208119 3.383436 19 C 5.774317 5.116662 3.687507 3.369537 4.104684 20 C 7.143184 6.413455 4.937846 4.569522 5.084116 21 C 7.922088 7.097248 5.592472 5.436113 5.440642 22 C 7.527107 6.673042 5.223536 5.347092 4.927567 23 C 6.239520 5.435270 4.058733 4.361008 3.907533 24 H 6.222885 5.430020 4.217379 4.764440 3.936678 25 H 8.361289 7.473755 6.066952 6.286134 5.600616 26 H 8.986793 8.139051 6.625771 6.419098 6.389759 27 H 7.737876 7.057207 5.624475 5.076423 5.844857 28 H 5.357513 4.843287 3.554052 2.992186 4.281728 29 C 1.504393 2.531230 3.984116 4.402127 4.988229 30 H 2.163090 3.273442 4.644897 5.191819 5.648286 31 H 2.163091 3.238258 4.609160 4.796075 5.712625 32 H 2.160948 2.674780 4.193860 4.667028 4.892151 33 H 1.089349 2.120720 2.867436 3.165758 4.302278 34 H 2.089725 1.094702 2.207698 2.799251 2.541582 6 7 8 9 10 6 H 0.000000 7 H 1.769888 0.000000 8 H 1.765980 1.770820 0.000000 9 Si 3.838312 2.999613 3.087604 0.000000 10 C 4.566271 3.842484 3.145736 1.892671 0.000000 11 H 5.611793 4.720998 4.183415 2.508118 1.096291 12 H 4.716399 4.393390 3.348932 2.489993 1.096010 13 H 4.307262 3.506123 2.664181 2.524231 1.095901 14 C 5.363100 4.728983 4.864961 1.898794 3.090784 15 H 6.215768 5.347480 5.563605 2.488587 3.360968 16 H 5.463809 4.915293 5.312051 2.527718 4.054656 17 H 5.723604 5.358933 5.171717 2.527201 3.242775 18 C 4.360397 2.862744 3.777021 1.898586 3.110773 19 C 4.887874 3.479144 4.764032 2.880111 4.419532 20 C 5.789095 4.250524 5.725876 4.195306 5.548842 21 C 6.200045 4.492470 5.882961 4.730266 5.689639 22 C 5.802277 4.035282 5.126147 4.214124 4.756119 23 C 4.900962 3.211441 4.024257 2.906348 3.374929 24 H 4.969736 3.405539 3.750457 3.036951 2.854611 25 H 6.455537 4.702242 5.643161 5.061859 5.288549 26 H 7.082253 5.389237 6.832150 5.817309 6.733773 27 H 6.434460 5.029009 6.591669 5.034218 6.522020 28 H 4.946594 3.848749 5.072611 2.992872 4.771043 29 C 5.042198 5.993208 5.057236 4.886630 5.154868 30 H 5.831249 6.641764 5.557324 5.206445 5.151791 31 H 5.680361 6.674517 5.930860 5.552225 6.050344 32 H 4.761907 5.960286 4.876079 5.367704 5.523149 33 H 4.729468 5.058009 4.576180 3.154449 3.886016 34 H 2.391313 3.616727 2.675840 3.820224 4.255930 11 12 13 14 15 11 H 0.000000 12 H 1.771520 0.000000 13 H 1.770302 1.765920 0.000000 14 C 3.228575 3.363737 4.056660 0.000000 15 H 3.140175 3.796207 4.318303 1.096756 0.000000 16 H 4.281417 4.321393 4.942305 1.096432 1.767539 17 H 3.380565 3.159318 4.297512 1.095016 1.766453 18 C 3.387255 4.054041 3.303176 3.050150 3.141602 19 C 4.664831 5.280967 4.690528 3.456245 3.518530 20 C 5.693417 6.494908 5.668285 4.773109 4.668043 21 C 5.738848 6.730273 5.594745 5.585892 5.372578 22 C 4.767489 5.832482 4.504183 5.354385 5.140367 23 C 3.480382 4.443600 3.193601 4.219904 4.122973 24 H 2.914463 3.919752 2.436964 4.500816 4.414149 25 H 5.219441 6.367188 4.874724 6.274031 6.005724 26 H 6.740347 7.786863 6.586956 6.623353 6.357397 27 H 6.672012 7.423252 6.699120 5.373316 5.273879 28 H 5.080411 5.475407 5.207437 3.122498 3.347973 29 C 5.936495 4.367307 5.718138 4.902925 5.898294 30 H 5.802472 4.225451 5.771841 5.088914 5.972497 31 H 6.789143 5.321648 6.678399 5.303929 6.308586 32 H 6.405719 4.729112 5.898312 5.701873 6.714678 33 H 4.518272 3.414338 4.706216 2.740538 3.758047 34 H 5.311305 3.857450 4.383220 4.812075 5.823713 16 17 18 19 20 16 H 0.000000 17 H 1.769429 0.000000 18 C 3.353441 4.019548 0.000000 19 C 3.319601 4.529248 1.408605 0.000000 20 C 4.600408 5.861475 2.448149 1.395326 0.000000 21 C 5.635647 6.644890 2.832014 2.417375 1.396372 22 C 5.664701 6.322520 2.446993 2.782237 2.412436 23 C 4.679656 5.109331 1.406645 2.402661 2.783842 24 H 5.157167 5.226653 2.163480 3.396395 3.871203 25 H 6.670336 7.191815 3.426581 3.869555 3.399832 26 H 6.625416 7.691703 3.919099 3.403797 2.158317 27 H 5.001967 6.458550 3.428247 2.155097 1.087341 28 H 2.662209 4.158938 2.167242 1.088825 2.140593 29 C 5.074531 4.236964 6.678308 7.276060 8.641841 30 H 5.420664 4.256886 7.080543 7.791567 9.176665 31 H 5.277358 4.624416 7.279272 7.704751 9.060848 32 H 5.893685 5.135390 7.088365 7.737257 9.061334 33 H 2.893853 2.146251 4.913169 5.406991 6.798495 34 H 5.006785 4.699607 5.222710 5.888535 7.105928 21 22 23 24 25 21 C 0.000000 22 C 1.395188 0.000000 23 C 2.418495 1.396841 0.000000 24 H 3.394462 2.142572 1.087563 0.000000 25 H 2.156159 1.087340 2.155735 2.460118 0.000000 26 H 1.087085 2.157652 3.405140 4.290523 2.487273 27 H 2.157230 3.399647 3.871165 4.958540 4.301013 28 H 3.393919 3.870828 3.397844 4.310328 4.958161 29 C 9.414878 8.982021 7.673677 7.569559 9.779696 30 H 9.886209 9.358043 8.001962 7.793564 10.108493 31 H 9.953387 9.648990 8.384200 8.384962 10.508013 32 H 9.762137 9.277476 7.986297 7.823723 10.021997 33 H 7.650293 7.327577 6.055076 6.118719 8.209378 34 H 7.699711 7.220198 6.023149 5.933619 7.944133 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289296 2.457798 0.000000 29 C 10.478818 9.217371 6.829268 0.000000 30 H 10.966784 9.807918 7.401640 1.098663 0.000000 31 H 11.000893 9.529232 7.120469 1.098996 1.760358 32 H 10.809914 9.663295 7.361300 1.095605 1.774673 33 H 8.717088 7.353542 4.911101 2.205036 2.567165 34 H 8.708202 7.758475 5.686228 2.711203 3.504547 31 32 33 34 31 H 0.000000 32 H 1.773971 0.000000 33 H 2.582943 3.106310 0.000000 34 H 3.457949 2.391583 3.067477 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2601229 0.3024844 0.2981847 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6356045053 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000715 0.000056 0.000781 Rot= 1.000000 -0.000050 -0.000010 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936905940 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011382604 -0.011095572 0.006971870 2 6 -0.012368944 0.011526676 -0.006032726 3 6 0.000737784 -0.002119328 -0.001353631 4 1 -0.000576377 0.001918027 0.000107352 5 6 -0.000061711 -0.000018587 -0.000079900 6 1 -0.000008708 -0.000027322 -0.000008986 7 1 -0.000002803 0.000052210 -0.000053621 8 1 0.000021917 0.000028169 0.000006449 9 14 -0.000331482 0.000360944 -0.000071305 10 6 -0.000023936 -0.000030629 -0.000055266 11 1 0.000107640 -0.000064243 0.000121292 12 1 -0.000007147 0.000148171 0.000000584 13 1 -0.000041893 -0.000086585 -0.000101525 14 6 0.000045826 -0.000025497 -0.000023948 15 1 0.000104540 -0.000001540 -0.000006506 16 1 -0.000034149 -0.000031963 -0.000056002 17 1 -0.000036589 -0.000007992 0.000049708 18 6 0.000203564 -0.000588146 -0.000202621 19 6 -0.000011389 0.000045681 0.000012798 20 6 -0.000017509 0.000058197 0.000019551 21 6 -0.000011859 0.000047366 0.000020907 22 6 -0.000016428 0.000037311 0.000021531 23 6 -0.000122595 0.000321075 0.000127132 24 1 0.000020329 -0.000067908 -0.000024233 25 1 0.000004005 -0.000021433 -0.000006084 26 1 -0.000008616 0.000019335 0.000009421 27 1 0.000012024 -0.000039594 -0.000011867 28 1 0.000001652 -0.000002562 -0.000000088 29 6 0.000796852 -0.000566780 0.000749884 30 1 0.000023043 -0.000014613 0.000141120 31 1 0.000065103 0.000091122 0.000017770 32 1 -0.000004049 0.000002382 -0.000096612 33 1 0.000458292 -0.000576806 0.000304642 34 1 -0.000298989 0.000730433 -0.000497091 ------------------------------------------------------------------- Cartesian Forces: Max 0.012368944 RMS 0.002501833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019284499 RMS 0.001477037 Search for a local minimum. Step number 42 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00843555 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01928 0.00000 -0.05000 -0.05000 2.51061 R2 2.84289 -0.00103 0.00000 -0.00267 -0.00267 2.84022 R3 2.05857 -0.00047 0.00000 -0.00123 -0.00123 2.05734 R4 2.87243 -0.00112 0.00000 -0.00290 -0.00290 2.86953 R5 2.06869 -0.00056 0.00000 -0.00146 -0.00146 2.06723 R6 2.08483 0.00003 0.00000 0.00008 0.00008 2.08491 R7 2.92690 -0.00010 0.00000 -0.00026 -0.00026 2.92664 R8 3.63926 -0.00004 0.00000 -0.00011 -0.00011 3.63914 R9 2.07476 0.00002 0.00000 0.00006 0.00006 2.07481 R10 2.06801 -0.00003 0.00000 -0.00008 -0.00008 2.06793 R11 2.07339 -0.00002 0.00000 -0.00006 -0.00006 2.07333 R12 3.57663 -0.00004 0.00000 -0.00010 -0.00010 3.57653 R13 3.58820 -0.00006 0.00000 -0.00014 -0.00014 3.58806 R14 3.58781 0.00001 0.00000 0.00003 0.00003 3.58784 R15 2.07169 0.00000 0.00000 0.00001 0.00001 2.07170 R16 2.07116 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07095 0.00001 0.00000 0.00003 0.00003 2.07098 R18 2.07257 -0.00001 0.00000 -0.00002 -0.00002 2.07255 R19 2.07196 0.00000 0.00000 0.00001 0.00001 2.07197 R20 2.06928 0.00001 0.00000 0.00002 0.00002 2.06930 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65817 0.00001 0.00000 0.00003 0.00003 2.65820 R23 2.63678 0.00000 0.00000 0.00000 0.00000 2.63679 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63876 0.00001 0.00000 0.00001 0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 0.00001 0.00000 0.00002 0.00002 2.63654 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 0.00001 0.00000 0.00001 0.00001 2.63966 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07617 0.00001 0.00000 0.00003 0.00003 2.07620 R33 2.07680 0.00003 0.00000 0.00008 0.00008 2.07688 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17253 -0.00082 0.00000 -0.00212 -0.00212 2.17041 A2 2.09386 -0.00025 0.00000 -0.00064 -0.00064 2.09322 A3 2.01628 0.00107 0.00000 0.00276 0.00276 2.01904 A4 2.25306 -0.00047 0.00000 -0.00122 -0.00122 2.25185 A5 2.03662 -0.00050 0.00000 -0.00130 -0.00130 2.03532 A6 1.99345 0.00097 0.00000 0.00252 0.00252 1.99597 A7 1.88897 0.00006 0.00000 0.00014 0.00014 1.88912 A8 1.90745 0.00011 0.00000 -0.00017 -0.00017 1.90728 A9 2.03644 -0.00026 0.00000 -0.00027 -0.00027 2.03617 A10 1.84933 0.00052 0.00000 0.00007 0.00007 1.84940 A11 1.85928 -0.00060 0.00000 -0.00038 -0.00038 1.85890 A12 1.91276 0.00022 0.00000 0.00062 0.00062 1.91339 A13 1.93241 0.00004 0.00000 0.00010 0.00010 1.93250 A14 1.95304 -0.00010 0.00000 -0.00025 -0.00025 1.95279 A15 1.94437 0.00000 0.00000 0.00001 0.00001 1.94437 A16 1.87925 0.00003 0.00000 0.00007 0.00007 1.87931 A17 1.86969 0.00000 0.00000 -0.00001 -0.00001 1.86969 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1.94467 A56 1.94477 -0.00013 0.00000 -0.00034 -0.00034 1.94443 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88414 0.00002 0.00000 0.00005 0.00005 1.88419 A60 1.88263 0.00001 0.00000 0.00002 0.00002 1.88265 D1 3.12331 -0.00038 0.00000 -0.00003 -0.00003 3.12328 D2 -0.02931 0.00040 0.00000 0.00008 0.00008 -0.02923 D3 0.01781 -0.00041 0.00000 -0.00012 -0.00012 0.01770 D4 -3.13481 0.00037 0.00000 0.00000 0.00000 -3.13481 D5 2.16357 -0.00004 0.00000 -0.00011 -0.00011 2.16347 D6 -2.04692 -0.00009 0.00000 -0.00023 -0.00023 -2.04715 D7 0.05724 -0.00006 0.00000 -0.00015 -0.00015 0.05709 D8 -1.01267 -0.00003 0.00000 -0.00009 -0.00009 -1.01276 D9 1.06002 -0.00008 0.00000 -0.00021 -0.00021 1.05981 D10 -3.11900 -0.00005 0.00000 -0.00013 -0.00013 -3.11913 D11 -1.39626 0.00142 0.00000 0.00000 0.00000 -1.39626 D12 2.88052 0.00071 0.00000 -0.00007 -0.00007 2.88045 D13 0.69897 0.00051 0.00000 -0.00056 -0.00056 0.69841 D14 1.75613 0.00067 0.00000 -0.00009 -0.00009 1.75604 D15 -0.25027 -0.00004 0.00000 -0.00017 -0.00017 -0.25044 D16 -2.43182 -0.00024 0.00000 -0.00066 -0.00066 -2.43248 D17 0.97050 0.00016 0.00000 0.00003 0.00003 0.97054 D18 3.06707 0.00015 0.00000 0.00001 0.00001 3.06709 D19 -1.10827 0.00014 0.00000 -0.00003 -0.00003 -1.10830 D20 -1.06125 -0.00025 0.00000 -0.00009 -0.00009 -1.06134 D21 1.03532 -0.00026 0.00000 -0.00011 -0.00011 1.03521 D22 -3.14002 -0.00027 0.00000 -0.00015 -0.00015 -3.14017 D23 -3.06096 0.00007 0.00000 0.00002 0.00002 -3.06094 D24 -0.96439 0.00006 0.00000 0.00000 0.00000 -0.96439 D25 1.14346 0.00005 0.00000 -0.00004 -0.00004 1.14341 D26 1.05046 0.00021 0.00000 0.00007 0.00007 1.05054 D27 -1.08631 0.00014 0.00000 -0.00009 -0.00009 -1.08640 D28 -3.14151 0.00021 0.00000 0.00008 0.00008 -3.14143 D29 -3.12171 -0.00033 0.00000 -0.00020 -0.00020 -3.12191 D30 1.02470 -0.00040 0.00000 -0.00037 -0.00037 1.02434 D31 -1.03050 -0.00033 0.00000 -0.00020 -0.00020 -1.03070 D32 -1.12840 0.00007 0.00000 -0.00002 -0.00002 -1.12841 D33 3.01802 0.00001 0.00000 -0.00018 -0.00018 3.01784 D34 0.96282 0.00007 0.00000 -0.00001 -0.00001 0.96280 D35 -3.05897 -0.00009 0.00000 -0.00024 -0.00024 -3.05920 D36 -0.97507 -0.00009 0.00000 -0.00022 -0.00022 -0.97529 D37 1.11240 -0.00008 0.00000 -0.00021 -0.00021 1.11219 D38 -0.87960 -0.00011 0.00000 -0.00028 -0.00028 -0.87988 D39 1.20430 -0.00010 0.00000 -0.00027 -0.00027 1.20403 D40 -2.99141 -0.00010 0.00000 -0.00025 -0.00025 -2.99167 D41 1.16524 -0.00011 0.00000 -0.00029 -0.00029 1.16495 D42 -3.03404 -0.00010 0.00000 -0.00027 -0.00027 -3.03432 D43 -0.94657 -0.00010 0.00000 -0.00026 -0.00026 -0.94683 D44 -2.92926 0.00010 0.00000 0.00027 0.00027 -2.92899 D45 -0.84921 0.00010 0.00000 0.00025 0.00025 -0.84896 D46 1.27334 0.00008 0.00000 0.00022 0.00022 1.27356 D47 1.21188 0.00003 0.00000 0.00008 0.00008 1.21196 D48 -2.99125 0.00002 0.00000 0.00006 0.00006 -2.99119 D49 -0.86870 0.00001 0.00000 0.00003 0.00003 -0.86867 D50 -0.87005 0.00004 0.00000 0.00011 0.00011 -0.86994 D51 1.21000 0.00004 0.00000 0.00009 0.00009 1.21009 D52 -2.95063 0.00002 0.00000 0.00006 0.00006 -2.95057 D53 1.25389 -0.00005 0.00000 -0.00012 -0.00012 1.25378 D54 -1.86918 -0.00023 0.00000 -0.00060 -0.00060 -1.86978 D55 -2.94382 0.00002 0.00000 0.00005 0.00005 -2.94377 D56 0.21630 -0.00017 0.00000 -0.00044 -0.00044 0.21586 D57 -0.87388 0.00006 0.00000 0.00015 0.00015 -0.87372 D58 2.28624 -0.00013 0.00000 -0.00033 -0.00033 2.28590 D59 -3.12204 -0.00016 0.00000 -0.00042 -0.00042 -3.12247 D60 0.02191 -0.00014 0.00000 -0.00035 -0.00035 0.02156 D61 0.00198 0.00001 0.00000 0.00004 0.00004 0.00201 D62 -3.13725 0.00004 0.00000 0.00011 0.00011 -3.13714 D63 3.12363 0.00017 0.00000 0.00044 0.00044 3.12407 D64 -0.02316 0.00017 0.00000 0.00044 0.00044 -0.02272 D65 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 D66 3.13639 -0.00001 0.00000 -0.00004 -0.00004 3.13635 D67 -0.00151 -0.00002 0.00000 -0.00005 -0.00005 -0.00156 D68 -3.14064 -0.00001 0.00000 -0.00004 -0.00004 -3.14068 D69 3.13775 -0.00005 0.00000 -0.00012 -0.00012 3.13763 D70 -0.00138 -0.00004 0.00000 -0.00011 -0.00011 -0.00149 D71 -0.00098 0.00002 0.00000 0.00005 0.00005 -0.00093 D72 -3.14086 0.00001 0.00000 0.00003 0.00003 -3.14082 D73 3.13815 0.00002 0.00000 0.00004 0.00004 3.13819 D74 -0.00172 0.00001 0.00000 0.00002 0.00002 -0.00170 D75 0.00291 -0.00002 0.00000 -0.00004 -0.00004 0.00287 D76 -3.13781 -0.00001 0.00000 -0.00003 -0.00003 -3.13784 D77 -3.14040 -0.00001 0.00000 -0.00003 -0.00003 -3.14043 D78 0.00206 -0.00001 0.00000 -0.00002 -0.00002 0.00205 D79 -0.00244 0.00001 0.00000 0.00003 0.00003 -0.00240 D80 -3.13888 0.00001 0.00000 0.00004 0.00004 -3.13885 D81 3.13829 0.00001 0.00000 0.00002 0.00002 3.13831 D82 0.00184 0.00001 0.00000 0.00003 0.00003 0.00187 Item Value Threshold Converged? Maximum Force 0.019284 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.030358 0.001800 NO RMS Displacement 0.008430 0.001200 NO Predicted change in Energy=-1.952407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337408 0.683920 0.315617 2 6 0 0.445384 -0.178363 0.954965 3 6 0 1.519232 0.093548 1.993586 4 1 0 2.433817 0.417056 1.468118 5 6 0 1.884998 -1.230132 2.709542 6 1 0 2.189231 -1.994130 1.982061 7 1 0 2.709769 -1.097203 3.416348 8 1 0 1.029409 -1.634908 3.264418 9 14 0 1.131114 1.451363 3.302868 10 6 0 -0.411597 0.968935 4.287399 11 1 0 -0.704022 1.763655 4.983654 12 1 0 -1.251542 0.794896 3.605211 13 1 0 -0.268023 0.051663 4.869665 14 6 0 0.877158 3.174898 2.547841 15 1 0 0.878226 3.926600 3.346463 16 1 0 1.674185 3.442955 1.844228 17 1 0 -0.077301 3.261098 2.018069 18 6 0 2.635772 1.570415 4.454613 19 6 0 3.839449 2.142047 3.997885 20 6 0 4.967918 2.222327 4.814619 21 6 0 4.920322 1.730444 6.120629 22 6 0 3.739839 1.161740 6.599811 23 6 0 2.615820 1.083569 5.774186 24 1 0 1.706770 0.638216 6.171782 25 1 0 3.692897 0.779410 7.616633 26 1 0 5.797204 1.791838 6.760208 27 1 0 5.882841 2.670003 4.434077 28 1 0 3.902205 2.536434 2.984937 29 6 0 -1.358514 0.297788 -0.717436 30 1 0 -2.359024 0.663987 -0.449169 31 1 0 -1.120477 0.731949 -1.698625 32 1 0 -1.417561 -0.789747 -0.836435 33 1 0 -0.237865 1.751448 0.504663 34 1 0 0.303646 -1.237090 0.718979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571231 1.518492 0.000000 4 H 3.013165 2.138157 1.103286 0.000000 5 C 3.785968 2.501448 1.548711 2.134377 0.000000 6 H 4.041397 2.718996 2.192585 2.477454 1.097943 7 H 4.698108 3.468445 2.204431 2.482887 1.094300 8 H 3.992565 2.792164 2.200568 3.067509 1.097161 9 Si 3.416020 2.939197 1.925751 2.476516 2.847945 10 C 3.982686 3.627096 3.123456 4.043426 3.549630 11 H 4.805289 4.617673 4.083212 4.900852 4.564797 12 H 3.416048 3.294024 3.281221 4.276892 3.839380 13 H 4.598251 3.985817 3.386423 4.359354 3.308266 14 C 3.558506 3.737384 3.195962 3.345845 4.521745 15 H 4.602039 4.770465 4.115027 4.273750 5.292555 16 H 3.741046 3.926153 3.356314 3.142381 4.757200 17 H 3.099652 3.637757 3.547237 3.833632 4.949737 18 C 5.172713 4.483700 3.079684 3.207830 3.384080 19 C 5.755985 5.115011 3.687407 3.369141 4.105033 20 C 7.124198 6.411985 4.937951 4.569435 5.084803 21 C 7.901714 7.095963 5.592792 5.436317 5.441848 22 C 7.506220 6.671850 5.223929 5.347384 4.929064 23 C 6.219103 5.433981 4.059012 4.361145 3.908881 24 H 6.202856 5.428911 4.217719 4.764658 3.938222 25 H 8.340102 7.472716 6.067444 6.286558 5.602348 26 H 8.966253 8.137844 6.626154 6.419393 6.391053 27 H 7.719956 7.055731 5.624518 5.076263 5.845325 28 H 5.341479 4.841541 3.553735 2.991432 4.281587 29 C 1.502982 2.505533 3.958886 4.378658 4.959747 30 H 2.161534 3.247438 4.618801 5.168007 5.619330 31 H 2.161637 3.212807 4.583453 4.770789 5.684591 32 H 2.160011 2.655837 4.173006 4.647628 4.865674 33 H 1.088698 2.096133 2.837766 3.137950 4.272921 34 H 2.064928 1.093930 2.207458 2.799114 2.542256 6 7 8 9 10 6 H 0.000000 7 H 1.769920 0.000000 8 H 1.765975 1.770825 0.000000 9 Si 3.838693 3.000036 3.088186 0.000000 10 C 4.567126 3.843251 3.146901 1.892616 0.000000 11 H 5.612613 4.721750 4.184589 2.508045 1.096296 12 H 4.717224 4.394052 3.350048 2.489862 1.095983 13 H 4.308320 3.507031 2.665458 2.524202 1.095917 14 C 5.362881 4.729018 4.865275 1.898718 3.090829 15 H 6.215735 5.347712 5.564167 2.488503 3.361070 16 H 5.463163 4.914980 5.312002 2.527646 4.054669 17 H 5.723275 5.358892 5.171950 2.527076 3.242780 18 C 4.361065 2.863504 3.777706 1.898601 3.110659 19 C 4.888223 3.479526 4.764419 2.880134 4.419434 20 C 5.789904 4.251314 5.726538 4.195335 5.548705 21 C 6.201536 4.493914 5.884108 4.730302 5.689462 22 C 5.804094 4.037115 5.127622 4.214161 4.755927 23 C 4.902491 3.213097 4.025637 2.906378 3.374749 24 H 4.971496 3.407360 3.752156 3.036981 2.854427 25 H 6.457703 4.704318 5.644898 5.061899 5.288344 26 H 7.083905 5.390752 6.833374 5.817346 6.733585 27 H 6.435003 5.029512 6.592128 5.034245 6.521893 28 H 4.946316 3.848549 5.072589 2.992892 4.770990 29 C 5.012651 5.965325 5.029180 4.867425 5.137651 30 H 5.801990 6.613371 5.527850 5.184478 5.130355 31 H 5.650940 6.646768 5.903882 5.531921 6.032508 32 H 4.733224 5.934269 4.849635 5.352770 5.509863 33 H 4.701367 5.028048 4.548587 3.129554 3.866730 34 H 2.392471 3.617292 2.676612 3.819551 4.255789 11 12 13 14 15 11 H 0.000000 12 H 1.771547 0.000000 13 H 1.770312 1.765941 0.000000 14 C 3.228765 3.363600 4.056710 0.000000 15 H 3.140419 3.796108 4.318468 1.096747 0.000000 16 H 4.281578 4.321245 4.942297 1.096439 1.767533 17 H 3.380800 3.159116 4.297492 1.095026 1.766510 18 C 3.386953 4.053903 3.303165 3.050061 3.141429 19 C 4.664552 5.280833 4.690525 3.456093 3.518213 20 C 5.692965 6.494760 5.668323 4.772839 4.667505 21 C 5.738210 6.730118 5.594831 5.585556 5.371930 22 C 4.766777 5.832331 4.504290 5.354083 5.139801 23 C 3.479771 4.443453 3.193672 4.219704 4.122608 24 H 2.913791 3.919623 2.437080 4.500662 4.413885 25 H 5.218640 6.367042 4.874867 6.273707 6.005125 26 H 6.739649 7.786702 6.587058 6.622971 6.356666 27 H 6.671601 7.423103 6.699146 5.373050 5.273339 28 H 5.080293 5.475291 5.207407 3.122435 3.347792 29 C 5.922800 4.352452 5.697846 4.892650 5.889529 30 H 5.784797 4.204955 5.747801 5.075393 5.960810 31 H 6.774268 5.305828 6.658220 5.290654 6.297104 32 H 6.395501 4.718778 5.881240 5.695390 6.709038 33 H 4.503201 3.399402 4.684381 2.728381 3.748703 34 H 5.311057 3.857190 4.383593 4.810332 5.822157 16 17 18 19 20 16 H 0.000000 17 H 1.769462 0.000000 18 C 3.353382 4.019443 0.000000 19 C 3.319484 4.529115 1.408617 0.000000 20 C 4.600199 5.861226 2.448161 1.395328 0.000000 21 C 5.635397 6.644557 2.832028 2.417383 1.396379 22 C 5.664489 6.322200 2.447008 2.782255 2.412453 23 C 4.679524 5.109104 1.406659 2.402683 2.783864 24 H 5.157067 5.226447 2.163494 3.396418 3.871225 25 H 6.670107 7.191459 3.426597 3.869573 3.399848 26 H 6.625129 7.691321 3.919113 3.403804 2.158322 27 H 5.001756 6.458311 3.428260 2.155099 1.087341 28 H 2.662156 4.158899 2.167255 1.088826 2.140594 29 C 5.064726 4.231512 6.657627 7.256333 8.621556 30 H 5.408244 4.247176 7.058094 7.770587 9.155325 31 H 5.264170 4.615043 7.257739 7.683714 9.039476 32 H 5.887325 5.133598 7.070719 7.720247 9.043303 33 H 2.882978 2.143647 4.888013 5.383276 6.774779 34 H 5.004735 4.697494 5.222630 5.888267 7.106143 21 22 23 24 25 21 C 0.000000 22 C 1.395199 0.000000 23 C 2.418511 1.396848 0.000000 24 H 3.394480 2.142581 1.087563 0.000000 25 H 2.156170 1.087340 2.155741 2.460128 0.000000 26 H 1.087085 2.157662 3.405156 4.290541 2.487285 27 H 2.157236 3.399664 3.871186 4.958562 4.301030 28 H 3.393927 3.870847 3.397868 4.310353 4.958180 29 C 9.393370 8.960006 7.652055 7.548058 9.757326 30 H 9.863491 9.334453 7.978425 7.769707 10.084455 31 H 9.931212 9.626600 8.362204 8.363338 10.485459 32 H 9.742733 9.257690 7.967294 7.804846 10.001669 33 H 7.625379 7.302103 6.029714 6.094024 8.183878 34 H 7.700505 7.221218 6.023846 5.934526 7.945497 26 27 28 29 30 26 H 0.000000 27 H 2.487849 0.000000 28 H 4.289302 2.457797 0.000000 29 C 10.457134 9.197973 6.811334 0.000000 30 H 10.944004 9.787672 7.382556 1.098677 0.000000 31 H 10.978594 9.508551 7.100652 1.099040 1.760613 32 H 10.790106 9.645933 7.346174 1.095618 1.774731 33 H 8.692269 7.331240 4.889596 2.205109 2.567427 34 H 8.709192 7.758527 5.685392 2.679909 3.473971 31 32 33 34 31 H 0.000000 32 H 1.774031 0.000000 33 H 2.583188 3.106106 0.000000 34 H 3.427834 2.362622 3.044754 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2609137 0.3034273 0.2991436 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7229062007 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000851 -0.000438 -0.000707 Rot= 1.000000 0.000068 0.000014 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937129204 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004605791 0.006772756 -0.006260494 2 6 0.003637510 -0.006474227 0.007178957 3 6 0.001781099 -0.002515288 -0.000456249 4 1 -0.000586622 0.001836994 0.000128734 5 6 0.000162636 0.000095997 0.000088957 6 1 -0.000028211 0.000003487 0.000000535 7 1 0.000017196 -0.000032893 0.000011991 8 1 -0.000002050 0.000003955 0.000023233 9 14 -0.000103761 0.000205517 -0.000008128 10 6 -0.000016727 -0.000013922 -0.000039625 11 1 0.000087110 -0.000070639 0.000112026 12 1 -0.000065849 0.000147564 0.000023602 13 1 -0.000039908 -0.000078880 -0.000122571 14 6 0.000016748 0.000018339 0.000007722 15 1 0.000097612 0.000016722 -0.000009413 16 1 -0.000040095 -0.000039009 -0.000054005 17 1 -0.000027721 0.000054133 0.000063995 18 6 0.000189197 -0.000554521 -0.000179356 19 6 -0.000020155 0.000044713 0.000021946 20 6 -0.000021832 0.000052697 0.000023665 21 6 -0.000019111 0.000041053 0.000017460 22 6 -0.000013504 0.000038931 0.000012716 23 6 -0.000111341 0.000325378 0.000112037 24 1 0.000020488 -0.000068142 -0.000023941 25 1 0.000004262 -0.000020759 -0.000005618 26 1 -0.000008531 0.000018850 0.000009738 27 1 0.000012000 -0.000038163 -0.000011148 28 1 0.000002651 -0.000006682 0.000000397 29 6 -0.000498437 0.000330251 -0.000405449 30 1 -0.000029446 -0.000072942 -0.000036967 31 1 -0.000087490 0.000030736 0.000010523 32 1 0.000073565 0.000005582 -0.000015724 33 1 -0.000218626 0.000344990 -0.000228273 34 1 0.000443133 -0.000402579 0.000008729 ------------------------------------------------------------------- Cartesian Forces: Max 0.007178957 RMS 0.001495915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011304590 RMS 0.000878018 Search for a local minimum. Step number 43 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00856450 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01130 0.00000 0.05000 0.05000 2.56061 R2 2.84022 0.00060 0.00000 0.00266 0.00266 2.84289 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05857 R4 2.86953 0.00064 0.00000 0.00285 0.00285 2.87239 R5 2.06723 0.00033 0.00000 0.00147 0.00147 2.06869 R6 2.08491 -0.00001 0.00000 -0.00005 -0.00005 2.08486 R7 2.92664 0.00004 0.00000 0.00016 0.00016 2.92680 R8 3.63914 0.00002 0.00000 0.00011 0.00011 3.63925 R9 2.07481 -0.00001 0.00000 -0.00005 -0.00005 2.07476 R10 2.06793 0.00002 0.00000 0.00007 0.00007 2.06800 R11 2.07333 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57653 0.00002 0.00000 0.00008 0.00008 3.57660 R13 3.58806 0.00004 0.00000 0.00017 0.00017 3.58822 R14 3.58784 0.00000 0.00000 0.00002 0.00002 3.58786 R15 2.07170 0.00000 0.00000 -0.00001 -0.00001 2.07169 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07116 R17 2.07098 -0.00001 0.00000 -0.00002 -0.00002 2.07096 R18 2.07255 0.00000 0.00000 0.00001 0.00001 2.07257 R19 2.07197 0.00000 0.00000 -0.00001 -0.00001 2.07196 R20 2.06930 0.00000 0.00000 -0.00001 -0.00001 2.06929 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65820 -0.00001 0.00000 -0.00003 -0.00003 2.65817 R23 2.63679 0.00000 0.00000 -0.00001 -0.00001 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 -0.00001 -0.00001 2.63876 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63654 -0.00001 0.00000 -0.00002 -0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 0.00000 0.00000 -0.00001 -0.00001 2.63965 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07620 -0.00001 0.00000 -0.00002 -0.00002 2.07618 R33 2.07688 -0.00002 0.00000 -0.00008 -0.00008 2.07680 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17041 0.00048 0.00000 0.00213 0.00213 2.17254 A2 2.09322 0.00015 0.00000 0.00065 0.00065 2.09387 A3 2.01904 -0.00063 0.00000 -0.00277 -0.00277 2.01627 A4 2.25185 0.00028 0.00000 0.00125 0.00125 2.25309 A5 2.03532 0.00030 0.00000 0.00131 0.00131 2.03663 A6 1.99597 -0.00058 0.00000 -0.00255 -0.00255 1.99342 A7 1.88912 -0.00004 0.00000 -0.00022 -0.00022 1.88890 A8 1.90728 0.00026 0.00000 0.00039 0.00039 1.90767 A9 2.03617 -0.00005 0.00000 0.00047 0.00047 2.03664 A10 1.84940 0.00053 0.00000 0.00015 0.00015 1.84956 A11 1.85890 -0.00055 0.00000 -0.00043 -0.00043 1.85847 A12 1.91339 -0.00011 0.00000 -0.00040 -0.00040 1.91299 A13 1.93250 -0.00001 0.00000 -0.00006 -0.00006 1.93244 A14 1.95279 0.00005 0.00000 0.00023 0.00023 1.95303 A15 1.94437 -0.00001 0.00000 -0.00003 -0.00003 1.94434 A16 1.87931 -0.00001 0.00000 -0.00005 -0.00005 1.87926 A17 1.86969 0.00000 0.00000 0.00000 0.00000 1.86969 A18 1.88169 -0.00002 0.00000 -0.00011 -0.00011 1.88158 A19 1.91583 0.00005 0.00000 0.00021 0.00021 1.91604 A20 1.97864 0.00001 0.00000 0.00006 0.00006 1.97870 A21 1.87227 -0.00002 0.00000 -0.00010 -0.00010 1.87217 A22 1.90627 0.00001 0.00000 0.00006 0.00006 1.90632 A23 1.92454 0.00000 0.00000 -0.00002 -0.00002 1.92452 A24 1.86534 -0.00005 0.00000 -0.00023 -0.00023 1.86511 A25 1.94230 0.00000 0.00000 0.00000 0.00000 1.94231 A26 1.91918 0.00004 0.00000 0.00019 0.00019 1.91937 A27 1.96378 -0.00002 0.00000 -0.00010 -0.00010 1.96368 A28 1.88179 -0.00002 0.00000 -0.00008 -0.00008 1.88171 A29 1.87996 0.00000 0.00000 0.00000 0.00000 1.87996 A30 1.87360 0.00000 0.00000 -0.00002 -0.00002 1.87358 A31 1.90971 0.00000 0.00000 0.00002 0.00002 1.90973 A32 1.96046 -0.00003 0.00000 -0.00012 -0.00012 1.96034 A33 1.96105 0.00005 0.00000 0.00022 0.00022 1.96127 A34 1.87446 0.00000 0.00000 -0.00002 -0.00002 1.87444 A35 1.87463 -0.00001 0.00000 -0.00006 -0.00006 1.87457 A36 1.87958 -0.00001 0.00000 -0.00005 -0.00005 1.87953 A37 2.10129 0.00001 0.00000 0.00003 0.00003 2.10132 A38 2.13664 0.00000 0.00000 -0.00001 -0.00001 2.13663 A39 2.04512 0.00000 0.00000 -0.00001 -0.00001 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09195 0.00000 0.00000 0.00000 0.00000 2.09196 A42 2.06814 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08708 0.00000 0.00000 -0.00001 -0.00001 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 0.00001 0.00001 2.12198 A53 2.09040 0.00000 0.00000 -0.00001 -0.00001 2.09039 A54 2.07081 0.00000 0.00000 -0.00001 -0.00001 2.07080 A55 1.94467 0.00010 0.00000 0.00045 0.00045 1.94512 A56 1.94443 0.00008 0.00000 0.00034 0.00034 1.94477 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88419 -0.00001 0.00000 -0.00006 -0.00006 1.88413 A60 1.88265 0.00000 0.00000 -0.00002 -0.00002 1.88264 D1 3.12328 -0.00041 0.00000 -0.00019 -0.00019 3.12309 D2 -0.02923 0.00041 0.00000 0.00021 0.00021 -0.02902 D3 0.01770 -0.00043 0.00000 -0.00031 -0.00031 0.01738 D4 -3.13481 0.00038 0.00000 0.00008 0.00008 -3.13473 D5 2.16347 -0.00009 0.00000 -0.00041 -0.00041 2.16305 D6 -2.04715 -0.00006 0.00000 -0.00029 -0.00029 -2.04744 D7 0.05709 -0.00008 0.00000 -0.00036 -0.00036 0.05673 D8 -1.01276 -0.00005 0.00000 -0.00023 -0.00023 -1.01299 D9 1.05981 -0.00002 0.00000 -0.00010 -0.00010 1.05971 D10 -3.11913 -0.00004 0.00000 -0.00018 -0.00018 -3.11931 D11 -1.39626 0.00142 0.00000 0.00000 0.00000 -1.39626 D12 2.88045 0.00067 0.00000 -0.00027 -0.00027 2.88018 D13 0.69841 0.00063 0.00000 -0.00042 -0.00042 0.69799 D14 1.75604 0.00061 0.00000 -0.00041 -0.00041 1.75563 D15 -0.25044 -0.00013 0.00000 -0.00067 -0.00067 -0.25111 D16 -2.43248 -0.00017 0.00000 -0.00083 -0.00083 -2.43330 D17 0.97054 0.00008 0.00000 -0.00029 -0.00029 0.97025 D18 3.06709 0.00010 0.00000 -0.00023 -0.00023 3.06685 D19 -1.10830 0.00010 0.00000 -0.00023 -0.00023 -1.10853 D20 -1.06134 -0.00028 0.00000 -0.00030 -0.00030 -1.06164 D21 1.03521 -0.00027 0.00000 -0.00025 -0.00025 1.03496 D22 -3.14017 -0.00027 0.00000 -0.00025 -0.00025 -3.14042 D23 -3.06094 0.00014 0.00000 0.00031 0.00031 -3.06063 D24 -0.96439 0.00015 0.00000 0.00037 0.00037 -0.96402 D25 1.14341 0.00015 0.00000 0.00037 0.00037 1.14378 D26 1.05054 0.00021 0.00000 0.00013 0.00013 1.05066 D27 -1.08640 0.00015 0.00000 -0.00014 -0.00014 -1.08654 D28 -3.14143 0.00022 0.00000 0.00016 0.00016 -3.14127 D29 -3.12191 -0.00030 0.00000 -0.00018 -0.00018 -3.12210 D30 1.02434 -0.00036 0.00000 -0.00046 -0.00046 1.02388 D31 -1.03070 -0.00029 0.00000 -0.00015 -0.00015 -1.03084 D32 -1.12841 -0.00002 0.00000 -0.00043 -0.00043 -1.12884 D33 3.01784 -0.00008 0.00000 -0.00070 -0.00070 3.01714 D34 0.96280 -0.00001 0.00000 -0.00039 -0.00039 0.96241 D35 -3.05920 -0.00013 0.00000 -0.00056 -0.00056 -3.05976 D36 -0.97529 -0.00012 0.00000 -0.00054 -0.00054 -0.97583 D37 1.11219 -0.00011 0.00000 -0.00050 -0.00050 1.11169 D38 -0.87988 -0.00007 0.00000 -0.00030 -0.00030 -0.88018 D39 1.20403 -0.00006 0.00000 -0.00028 -0.00028 1.20376 D40 -2.99167 -0.00005 0.00000 -0.00024 -0.00024 -2.99191 D41 1.16495 -0.00013 0.00000 -0.00056 -0.00056 1.16440 D42 -3.03432 -0.00012 0.00000 -0.00053 -0.00053 -3.03485 D43 -0.94683 -0.00011 0.00000 -0.00050 -0.00050 -0.94733 D44 -2.92899 0.00011 0.00000 0.00050 0.00050 -2.92850 D45 -0.84896 0.00009 0.00000 0.00041 0.00041 -0.84855 D46 1.27356 0.00010 0.00000 0.00042 0.00042 1.27398 D47 1.21196 0.00003 0.00000 0.00014 0.00014 1.21210 D48 -2.99119 0.00001 0.00000 0.00006 0.00006 -2.99114 D49 -0.86867 0.00002 0.00000 0.00007 0.00007 -0.86860 D50 -0.86994 0.00006 0.00000 0.00027 0.00027 -0.86967 D51 1.21009 0.00004 0.00000 0.00018 0.00018 1.21027 D52 -2.95057 0.00004 0.00000 0.00019 0.00019 -2.95038 D53 1.25378 -0.00001 0.00000 -0.00005 -0.00005 1.25373 D54 -1.86978 -0.00019 0.00000 -0.00086 -0.00086 -1.87064 D55 -2.94377 0.00003 0.00000 0.00013 0.00013 -2.94363 D56 0.21586 -0.00015 0.00000 -0.00067 -0.00067 0.21519 D57 -0.87372 0.00001 0.00000 0.00005 0.00005 -0.87367 D58 2.28590 -0.00017 0.00000 -0.00075 -0.00075 2.28515 D59 -3.12247 -0.00016 0.00000 -0.00070 -0.00070 -3.12316 D60 0.02156 -0.00013 0.00000 -0.00059 -0.00059 0.02097 D61 0.00201 0.00002 0.00000 0.00007 0.00007 0.00208 D62 -3.13714 0.00004 0.00000 0.00017 0.00017 -3.13697 D63 3.12407 0.00016 0.00000 0.00073 0.00073 3.12480 D64 -0.02272 0.00016 0.00000 0.00073 0.00073 -0.02200 D65 -0.00003 -0.00001 0.00000 -0.00006 -0.00006 -0.00009 D66 3.13635 -0.00001 0.00000 -0.00006 -0.00006 3.13630 D67 -0.00156 -0.00002 0.00000 -0.00008 -0.00008 -0.00164 D68 -3.14068 -0.00001 0.00000 -0.00007 -0.00007 -3.14075 D69 3.13763 -0.00004 0.00000 -0.00018 -0.00018 3.13745 D70 -0.00149 -0.00004 0.00000 -0.00017 -0.00017 -0.00166 D71 -0.00093 0.00002 0.00000 0.00008 0.00008 -0.00085 D72 -3.14082 0.00001 0.00000 0.00006 0.00006 -3.14076 D73 3.13819 0.00001 0.00000 0.00006 0.00006 3.13826 D74 -0.00170 0.00001 0.00000 0.00004 0.00004 -0.00165 D75 0.00287 -0.00002 0.00000 -0.00007 -0.00007 0.00280 D76 -3.13784 -0.00001 0.00000 -0.00005 -0.00005 -3.13789 D77 -3.14043 -0.00001 0.00000 -0.00005 -0.00005 -3.14047 D78 0.00205 -0.00001 0.00000 -0.00003 -0.00003 0.00202 D79 -0.00240 0.00001 0.00000 0.00006 0.00006 -0.00234 D80 -3.13885 0.00001 0.00000 0.00006 0.00006 -3.13879 D81 3.13831 0.00001 0.00000 0.00004 0.00004 3.13835 D82 0.00187 0.00001 0.00000 0.00004 0.00004 0.00191 Item Value Threshold Converged? Maximum Force 0.011305 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.030094 0.001800 NO RMS Displacement 0.008571 0.001200 NO Predicted change in Energy=-4.195222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350448 0.691795 0.302959 2 6 0 0.449152 -0.184935 0.957214 3 6 0 1.523100 0.089345 1.997315 4 1 0 2.437557 0.413288 1.471943 5 6 0 1.889921 -1.232989 2.715398 6 1 0 2.195184 -1.997691 1.989130 7 1 0 2.714264 -1.098432 3.422458 8 1 0 1.034455 -1.637815 3.270492 9 14 0 1.133788 1.448384 3.305057 10 6 0 -0.408965 0.966462 4.289847 11 1 0 -0.701550 1.761650 4.985495 12 1 0 -1.248970 0.791740 3.607865 13 1 0 -0.265194 0.049674 4.872801 14 6 0 0.879531 3.171180 2.548225 15 1 0 0.880420 3.923714 3.346073 16 1 0 1.676639 3.438589 1.844466 17 1 0 -0.074828 3.256868 2.018202 18 6 0 2.638132 1.569432 4.457023 19 6 0 3.841635 2.141160 3.999996 20 6 0 4.969602 2.223609 4.817201 21 6 0 4.921627 1.733958 6.124028 22 6 0 3.741301 1.165214 6.603512 23 6 0 2.617798 1.084853 5.777407 24 1 0 1.708835 0.639562 6.175273 25 1 0 3.694069 0.784568 7.620954 26 1 0 5.798103 1.797094 6.763995 27 1 0 5.884428 2.671251 4.436386 28 1 0 3.904630 2.533994 2.986462 29 6 0 -1.371615 0.304558 -0.731672 30 1 0 -2.372744 0.669733 -0.464367 31 1 0 -1.133612 0.738694 -1.712830 32 1 0 -1.429438 -0.783055 -0.850423 33 1 0 -0.253790 1.760596 0.490036 34 1 0 0.310857 -1.245420 0.723492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596915 1.520001 0.000000 4 H 3.035962 2.139292 1.103262 0.000000 5 C 3.813648 2.503088 1.548797 2.134553 0.000000 6 H 4.068998 2.720213 2.192597 2.477710 1.097916 7 H 4.725320 3.470250 2.204704 2.483218 1.094340 8 H 4.018867 2.793689 2.200644 3.067653 1.097194 9 Si 3.433362 2.940889 1.925809 2.476195 2.847665 10 C 3.996766 3.628846 3.123765 4.043423 3.549838 11 H 4.816015 4.619562 4.083490 4.900726 4.564749 12 H 3.426329 3.295977 3.282012 4.277367 3.840399 13 H 4.615522 3.987124 3.386442 4.359233 3.308192 14 C 3.563904 3.738990 3.196152 3.345413 4.521675 15 H 4.606612 4.772173 4.115163 4.273187 5.292300 16 H 3.745691 3.927323 3.356243 3.141689 4.756854 17 H 3.098003 3.639541 3.547818 3.833592 4.950267 18 C 5.192119 4.485320 3.079629 3.207428 3.383288 19 C 5.774279 5.116461 3.687313 3.368683 4.104176 20 C 7.143372 6.413661 4.938139 4.569383 5.084297 21 C 7.922482 7.097968 5.593255 5.436604 5.441762 22 C 7.527516 6.673966 5.224458 5.347723 4.929139 23 C 6.239756 5.435958 4.059371 4.361250 3.908720 24 H 6.223137 5.430905 4.218123 4.764823 3.938270 25 H 8.361804 7.474948 6.068093 6.287050 5.602674 26 H 8.987288 8.139927 6.626711 6.419813 6.391121 27 H 7.738032 7.057241 5.624632 5.076143 5.844739 28 H 5.357292 4.842597 3.553365 2.990562 4.280501 29 C 1.504392 2.531231 3.984100 4.401992 4.988383 30 H 2.163090 3.273293 4.644817 5.191730 5.648148 31 H 2.163088 3.238420 4.609224 4.796031 5.713011 32 H 2.160947 2.674771 4.193826 4.666720 4.892409 33 H 1.089347 2.120725 2.867457 3.165870 4.302243 34 H 2.089731 1.094705 2.207658 2.798990 2.541906 6 7 8 9 10 6 H 0.000000 7 H 1.769898 0.000000 8 H 1.765981 1.770815 0.000000 9 Si 3.838445 2.999659 3.087991 0.000000 10 C 4.567394 3.843268 3.147190 1.892656 0.000000 11 H 5.612657 4.721328 4.184653 2.508082 1.096292 12 H 4.718413 4.394809 3.351207 2.490063 1.096009 13 H 4.308215 3.506966 2.665353 2.524155 1.095904 14 C 5.362905 4.728648 4.865399 1.898807 3.090995 15 H 6.215540 5.347034 5.564176 2.488602 3.361334 16 H 5.462870 4.914395 5.311858 2.527633 4.054756 17 H 5.724001 5.359068 5.172685 2.527324 3.243143 18 C 4.360167 2.862449 3.777045 1.898611 3.110678 19 C 4.887174 3.478429 4.763726 2.880158 4.419449 20 C 5.789193 4.250625 5.726106 4.195357 5.548649 21 C 6.201296 4.493703 5.884015 4.730314 5.689331 22 C 5.804047 4.037078 5.127671 4.214156 4.755760 23 C 4.902216 3.212759 4.025484 2.906364 3.374632 24 H 4.971461 3.407271 3.752198 3.036941 2.854255 25 H 6.457945 4.704580 5.645176 5.061882 5.288124 26 H 7.083838 5.390733 6.833411 5.817360 6.733428 27 H 6.434174 5.028767 6.591631 5.034271 6.521854 28 H 4.945002 3.847282 5.071742 2.992928 4.771066 29 C 5.042337 5.993294 5.057598 4.886774 5.155624 30 H 5.831017 6.641646 5.557243 5.206787 5.152380 31 H 5.680950 6.674755 5.931425 5.551933 6.050547 32 H 4.761962 5.960473 4.876815 5.368190 5.524902 33 H 4.729638 5.057913 4.575993 3.153917 3.885008 34 H 2.391326 3.616958 2.676710 3.820769 4.257869 11 12 13 14 15 11 H 0.000000 12 H 1.771513 0.000000 13 H 1.770302 1.765939 0.000000 14 C 3.229068 3.363791 4.056827 0.000000 15 H 3.140837 3.796328 4.318740 1.096755 0.000000 16 H 4.281819 4.321410 4.942294 1.096433 1.767523 17 H 3.381314 3.159509 4.297798 1.095020 1.766472 18 C 3.386696 4.054064 3.303306 3.049882 3.141084 19 C 4.664308 5.281000 4.690644 3.455812 3.517657 20 C 5.692425 6.494874 5.668524 4.772297 4.666475 21 C 5.737347 6.730165 5.595131 5.584847 5.370607 22 C 4.765778 5.832340 4.504641 5.353408 5.138568 23 C 3.478973 4.443503 3.193986 4.219235 4.121771 24 H 2.912836 3.919611 2.437456 4.500257 4.413196 25 H 5.217452 6.366991 4.875262 6.272967 6.003788 26 H 6.738680 7.786728 6.587386 6.622173 6.355180 27 H 6.671133 7.423233 6.699326 5.372529 5.272338 28 H 5.080310 5.475508 5.207452 3.122384 3.347610 29 C 5.937853 4.368520 5.718326 4.903356 5.898979 30 H 5.803978 4.226207 5.771621 5.090210 5.974188 31 H 6.789748 5.322210 6.678281 5.303425 6.308183 32 H 6.408064 4.731689 5.899508 5.702466 6.715631 33 H 4.517703 3.413198 4.704893 2.740493 3.757986 34 H 5.313389 3.860399 4.384731 4.812420 5.824283 16 17 18 19 20 16 H 0.000000 17 H 1.769420 0.000000 18 C 3.353158 4.019383 0.000000 19 C 3.319162 4.528907 1.408604 0.000000 20 C 4.599667 5.860742 2.448148 1.395325 0.000000 21 C 5.634746 6.643916 2.832018 2.417376 1.396373 22 C 5.663885 6.321624 2.446997 2.782236 2.412433 23 C 4.679089 5.108767 1.406643 2.402655 2.783836 24 H 5.156693 5.226182 2.163477 3.396389 3.871197 25 H 6.669458 7.190805 3.426583 3.869554 3.399831 26 H 6.624405 7.690566 3.919103 3.403798 2.158318 27 H 5.001234 6.457809 3.428246 2.155096 1.087341 28 H 2.662028 4.158866 2.167244 1.088824 2.140586 29 C 5.074493 4.237876 6.678362 7.275971 8.641977 30 H 5.421695 4.258736 7.080848 7.791928 9.177120 31 H 5.276485 4.624157 7.278960 7.704309 9.060657 32 H 5.893422 5.136629 7.088603 7.737041 9.061441 33 H 2.894252 2.146194 4.912915 5.407139 6.798718 34 H 5.006184 4.700598 5.222915 5.888191 7.106090 21 22 23 24 25 21 C 0.000000 22 C 1.395186 0.000000 23 C 2.418494 1.396842 0.000000 24 H 3.394460 2.142572 1.087564 0.000000 25 H 2.156159 1.087340 2.155736 2.460117 0.000000 26 H 1.087085 2.157652 3.405141 4.290523 2.487276 27 H 2.157230 3.399644 3.871159 4.958535 4.301013 28 H 3.393915 3.870826 3.397840 4.310325 4.958159 29 C 9.415344 8.982625 7.674137 7.570157 9.780486 30 H 9.886727 9.358523 8.002348 7.793909 10.108997 31 H 9.953533 9.649261 8.384303 8.385195 10.508479 32 H 9.762907 9.278655 7.987323 7.825151 10.023572 33 H 7.650328 7.327334 6.054662 6.118050 8.209032 34 H 7.700758 7.221754 6.024466 5.935436 7.946191 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289291 2.457787 0.000000 29 C 10.479386 9.217386 6.828884 0.000000 30 H 10.967356 9.808381 7.401967 1.098665 0.000000 31 H 11.001156 9.528930 7.119714 1.098995 1.760359 32 H 10.810822 9.663085 7.360488 1.095604 1.774671 33 H 8.717184 7.353957 4.911491 2.205028 2.567262 34 H 8.709445 7.758259 5.685086 2.711207 3.504359 31 32 33 34 31 H 0.000000 32 H 1.773973 0.000000 33 H 2.582826 3.106307 0.000000 34 H 3.458159 2.391572 3.067485 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2601822 0.3024522 0.2981725 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6227659647 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000731 0.000079 0.000777 Rot= 1.000000 -0.000051 -0.000010 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936909500 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011376475 -0.011098411 0.006980726 2 6 -0.012355535 0.011512116 -0.006046249 3 6 0.000738155 -0.002043044 -0.001351460 4 1 -0.000569169 0.001873887 0.000097730 5 6 -0.000069525 -0.000023228 -0.000080957 6 1 -0.000008207 -0.000027011 -0.000009078 7 1 -0.000002168 0.000051937 -0.000054147 8 1 0.000022050 0.000027875 0.000006226 9 14 -0.000308874 0.000342899 -0.000065489 10 6 -0.000027022 -0.000030152 -0.000058804 11 1 0.000106720 -0.000064412 0.000120720 12 1 -0.000005814 0.000145662 -0.000000114 13 1 -0.000042976 -0.000087400 -0.000102712 14 6 0.000038732 -0.000027394 -0.000026112 15 1 0.000101291 -0.000001843 -0.000006372 16 1 -0.000034899 -0.000031447 -0.000056577 17 1 -0.000036965 -0.000009233 0.000050335 18 6 0.000180404 -0.000540254 -0.000178692 19 6 -0.000009689 0.000041383 0.000011463 20 6 -0.000016623 0.000055833 0.000018554 21 6 -0.000008553 0.000037305 0.000017082 22 6 -0.000016066 0.000036404 0.000021003 23 6 -0.000117155 0.000305880 0.000121472 24 1 0.000020247 -0.000067538 -0.000024154 25 1 0.000003189 -0.000018837 -0.000005168 26 1 -0.000008210 0.000018154 0.000008935 27 1 0.000010506 -0.000035072 -0.000010191 28 1 0.000003746 -0.000009103 -0.000002614 29 6 0.000797784 -0.000567014 0.000749045 30 1 0.000023140 -0.000013942 0.000140439 31 1 0.000065768 0.000090192 0.000017765 32 1 -0.000004744 0.000002347 -0.000095864 33 1 0.000459310 -0.000576902 0.000303888 34 1 -0.000305323 0.000730361 -0.000490631 ------------------------------------------------------------------- Cartesian Forces: Max 0.012355535 RMS 0.002499729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019288656 RMS 0.001476911 Search for a local minimum. Step number 44 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00843787 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01929 0.00000 -0.05000 -0.05000 2.51061 R2 2.84289 -0.00103 0.00000 -0.00267 -0.00267 2.84022 R3 2.05857 -0.00047 0.00000 -0.00123 -0.00123 2.05734 R4 2.87239 -0.00112 0.00000 -0.00290 -0.00290 2.86949 R5 2.06869 -0.00056 0.00000 -0.00146 -0.00146 2.06723 R6 2.08486 0.00003 0.00000 0.00008 0.00008 2.08494 R7 2.92680 -0.00010 0.00000 -0.00026 -0.00026 2.92654 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63914 R9 2.07476 0.00002 0.00000 0.00006 0.00006 2.07482 R10 2.06800 -0.00003 0.00000 -0.00008 -0.00008 2.06792 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57660 -0.00004 0.00000 -0.00010 -0.00010 3.57650 R13 3.58822 -0.00006 0.00000 -0.00014 -0.00014 3.58808 R14 3.58786 0.00001 0.00000 0.00003 0.00003 3.58788 R15 2.07169 0.00000 0.00000 0.00001 0.00001 2.07170 R16 2.07116 -0.00002 0.00000 -0.00005 -0.00005 2.07111 R17 2.07096 0.00001 0.00000 0.00003 0.00003 2.07099 R18 2.07257 -0.00001 0.00000 -0.00002 -0.00002 2.07255 R19 2.07196 0.00000 0.00000 0.00001 0.00001 2.07197 R20 2.06929 0.00001 0.00000 0.00002 0.00002 2.06931 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65817 0.00001 0.00000 0.00003 0.00003 2.65820 R23 2.63678 0.00000 0.00000 0.00000 0.00000 2.63679 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63876 0.00000 0.00000 0.00001 0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 0.00001 0.00000 0.00002 0.00002 2.63654 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 0.00001 0.00000 0.00001 0.00001 2.63966 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07618 0.00001 0.00000 0.00003 0.00003 2.07620 R33 2.07680 0.00003 0.00000 0.00008 0.00008 2.07688 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17254 -0.00082 0.00000 -0.00212 -0.00212 2.17041 A2 2.09387 -0.00025 0.00000 -0.00064 -0.00064 2.09323 A3 2.01627 0.00107 0.00000 0.00276 0.00276 2.01903 A4 2.25309 -0.00047 0.00000 -0.00122 -0.00122 2.25187 A5 2.03663 -0.00050 0.00000 -0.00130 -0.00130 2.03532 A6 1.99342 0.00097 0.00000 0.00252 0.00252 1.99595 A7 1.88890 0.00006 0.00000 0.00014 0.00014 1.88904 A8 1.90767 0.00010 0.00000 -0.00018 -0.00018 1.90748 A9 2.03664 -0.00026 0.00000 -0.00028 -0.00028 2.03636 A10 1.84956 0.00051 0.00000 0.00006 0.00006 1.84962 A11 1.85847 -0.00058 0.00000 -0.00034 -0.00034 1.85813 A12 1.91299 0.00022 0.00000 0.00061 0.00061 1.91360 A13 1.93244 0.00004 0.00000 0.00009 0.00009 1.93254 A14 1.95303 -0.00010 0.00000 -0.00025 -0.00025 1.95278 A15 1.94434 0.00000 0.00000 0.00001 0.00001 1.94435 A16 1.87926 0.00002 0.00000 0.00006 0.00006 1.87933 A17 1.86969 0.00000 0.00000 -0.00001 -0.00001 1.86968 A18 1.88158 0.00004 0.00000 0.00010 0.00010 1.88168 A19 1.91604 0.00006 0.00000 0.00016 0.00016 1.91619 A20 1.97870 -0.00008 0.00000 -0.00020 -0.00020 1.97850 A21 1.87217 0.00000 0.00000 0.00000 0.00000 1.87217 A22 1.90632 0.00005 0.00000 0.00013 0.00013 1.90645 A23 1.92452 -0.00003 0.00000 -0.00007 -0.00007 1.92444 A24 1.86511 -0.00001 0.00000 -0.00002 -0.00002 1.86509 A25 1.94231 -0.00001 0.00000 -0.00003 -0.00003 1.94228 A26 1.91937 -0.00003 0.00000 -0.00008 -0.00008 1.91929 A27 1.96368 0.00001 0.00000 0.00001 0.00001 1.96369 A28 1.88171 0.00003 0.00000 0.00007 0.00007 1.88178 A29 1.87996 0.00000 0.00000 -0.00001 -0.00001 1.87995 A30 1.87358 0.00002 0.00000 0.00004 0.00004 1.87363 A31 1.90973 0.00000 0.00000 -0.00001 -0.00001 1.90972 A32 1.96034 0.00000 0.00000 -0.00001 -0.00001 1.96034 A33 1.96127 -0.00003 0.00000 -0.00009 -0.00009 1.96118 A34 1.87444 0.00000 0.00000 -0.00001 -0.00001 1.87443 A35 1.87457 0.00003 0.00000 0.00009 0.00009 1.87466 A36 1.87953 0.00001 0.00000 0.00003 0.00003 1.87956 A37 2.10132 0.00000 0.00000 0.00000 0.00000 2.10132 A38 2.13663 0.00000 0.00000 0.00001 0.00001 2.13663 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04512 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A54 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 A55 1.94512 -0.00017 0.00000 -0.00045 -0.00045 1.94467 A56 1.94477 -0.00013 0.00000 -0.00034 -0.00034 1.94442 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88413 0.00002 0.00000 0.00005 0.00005 1.88419 A60 1.88264 0.00001 0.00000 0.00002 0.00002 1.88266 D1 3.12309 -0.00037 0.00000 -0.00003 -0.00003 3.12306 D2 -0.02902 0.00039 0.00000 0.00009 0.00009 -0.02893 D3 0.01738 -0.00040 0.00000 -0.00012 -0.00012 0.01727 D4 -3.13473 0.00036 0.00000 0.00001 0.00001 -3.13472 D5 2.16305 -0.00004 0.00000 -0.00010 -0.00010 2.16295 D6 -2.04744 -0.00009 0.00000 -0.00023 -0.00023 -2.04767 D7 0.05673 -0.00006 0.00000 -0.00015 -0.00015 0.05658 D8 -1.01299 -0.00003 0.00000 -0.00008 -0.00008 -1.01307 D9 1.05971 -0.00008 0.00000 -0.00021 -0.00021 1.05950 D10 -3.11931 -0.00005 0.00000 -0.00013 -0.00013 -3.11944 D11 -1.39626 0.00140 0.00000 0.00000 0.00000 -1.39626 D12 2.88018 0.00070 0.00000 -0.00006 -0.00006 2.88012 D13 0.69799 0.00052 0.00000 -0.00052 -0.00052 0.69747 D14 1.75563 0.00066 0.00000 -0.00010 -0.00010 1.75553 D15 -0.25111 -0.00004 0.00000 -0.00016 -0.00016 -0.25127 D16 -2.43330 -0.00022 0.00000 -0.00062 -0.00062 -2.43392 D17 0.97025 0.00016 0.00000 0.00004 0.00004 0.97029 D18 3.06685 0.00015 0.00000 0.00002 0.00002 3.06687 D19 -1.10853 0.00014 0.00000 -0.00002 -0.00002 -1.10855 D20 -1.06164 -0.00024 0.00000 -0.00007 -0.00007 -1.06172 D21 1.03496 -0.00025 0.00000 -0.00009 -0.00009 1.03487 D22 -3.14042 -0.00026 0.00000 -0.00013 -0.00013 -3.14055 D23 -3.06063 0.00006 0.00000 -0.00001 -0.00001 -3.06063 D24 -0.96402 0.00005 0.00000 -0.00003 -0.00003 -0.96405 D25 1.14378 0.00004 0.00000 -0.00007 -0.00007 1.14372 D26 1.05066 0.00020 0.00000 0.00005 0.00005 1.05071 D27 -1.08654 0.00014 0.00000 -0.00009 -0.00009 -1.08664 D28 -3.14127 0.00020 0.00000 0.00005 0.00005 -3.14122 D29 -3.12210 -0.00033 0.00000 -0.00020 -0.00020 -3.12230 D30 1.02388 -0.00039 0.00000 -0.00035 -0.00035 1.02353 D31 -1.03084 -0.00033 0.00000 -0.00020 -0.00020 -1.03105 D32 -1.12884 0.00007 0.00000 -0.00001 -0.00001 -1.12885 D33 3.01714 0.00002 0.00000 -0.00015 -0.00015 3.01699 D34 0.96241 0.00007 0.00000 -0.00001 -0.00001 0.96240 D35 -3.05976 -0.00009 0.00000 -0.00023 -0.00023 -3.05999 D36 -0.97583 -0.00008 0.00000 -0.00021 -0.00021 -0.97604 D37 1.11169 -0.00008 0.00000 -0.00021 -0.00021 1.11149 D38 -0.88018 -0.00011 0.00000 -0.00029 -0.00029 -0.88047 D39 1.20376 -0.00010 0.00000 -0.00027 -0.00027 1.20348 D40 -2.99191 -0.00010 0.00000 -0.00026 -0.00026 -2.99217 D41 1.16440 -0.00011 0.00000 -0.00028 -0.00028 1.16412 D42 -3.03485 -0.00010 0.00000 -0.00026 -0.00026 -3.03511 D43 -0.94733 -0.00010 0.00000 -0.00026 -0.00026 -0.94759 D44 -2.92850 0.00010 0.00000 0.00025 0.00025 -2.92825 D45 -0.84855 0.00009 0.00000 0.00023 0.00023 -0.84832 D46 1.27398 0.00008 0.00000 0.00020 0.00020 1.27419 D47 1.21210 0.00003 0.00000 0.00009 0.00009 1.21219 D48 -2.99114 0.00003 0.00000 0.00007 0.00007 -2.99107 D49 -0.86860 0.00002 0.00000 0.00004 0.00004 -0.86856 D50 -0.86967 0.00004 0.00000 0.00012 0.00012 -0.86956 D51 1.21027 0.00004 0.00000 0.00010 0.00010 1.21037 D52 -2.95038 0.00003 0.00000 0.00007 0.00007 -2.95031 D53 1.25373 -0.00005 0.00000 -0.00012 -0.00012 1.25360 D54 -1.87064 -0.00022 0.00000 -0.00057 -0.00057 -1.87121 D55 -2.94363 0.00001 0.00000 0.00003 0.00003 -2.94361 D56 0.21519 -0.00016 0.00000 -0.00042 -0.00042 0.21477 D57 -0.87367 0.00005 0.00000 0.00013 0.00013 -0.87354 D58 2.28515 -0.00012 0.00000 -0.00032 -0.00032 2.28483 D59 -3.12316 -0.00015 0.00000 -0.00039 -0.00039 -3.12355 D60 0.02097 -0.00013 0.00000 -0.00033 -0.00033 0.02063 D61 0.00208 0.00001 0.00000 0.00003 0.00003 0.00211 D62 -3.13697 0.00003 0.00000 0.00009 0.00009 -3.13688 D63 3.12480 0.00016 0.00000 0.00041 0.00041 3.12520 D64 -0.02200 0.00016 0.00000 0.00041 0.00041 -0.02159 D65 -0.00009 -0.00001 0.00000 -0.00003 -0.00003 -0.00012 D66 3.13630 -0.00001 0.00000 -0.00003 -0.00003 3.13627 D67 -0.00164 -0.00002 0.00000 -0.00004 -0.00004 -0.00168 D68 -3.14075 -0.00001 0.00000 -0.00004 -0.00004 -3.14078 D69 3.13745 -0.00004 0.00000 -0.00010 -0.00010 3.13735 D70 -0.00166 -0.00004 0.00000 -0.00009 -0.00009 -0.00175 D71 -0.00085 0.00002 0.00000 0.00004 0.00004 -0.00081 D72 -3.14076 0.00001 0.00000 0.00003 0.00003 -3.14073 D73 3.13826 0.00001 0.00000 0.00004 0.00004 3.13829 D74 -0.00165 0.00001 0.00000 0.00002 0.00002 -0.00163 D75 0.00280 -0.00001 0.00000 -0.00004 -0.00004 0.00277 D76 -3.13789 -0.00001 0.00000 -0.00003 -0.00003 -3.13792 D77 -3.14047 -0.00001 0.00000 -0.00002 -0.00002 -3.14050 D78 0.00202 -0.00001 0.00000 -0.00002 -0.00002 0.00200 D79 -0.00234 0.00001 0.00000 0.00003 0.00003 -0.00232 D80 -3.13879 0.00001 0.00000 0.00003 0.00003 -3.13876 D81 3.13835 0.00001 0.00000 0.00002 0.00002 3.13837 D82 0.00191 0.00001 0.00000 0.00002 0.00002 0.00193 Item Value Threshold Converged? Maximum Force 0.019289 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.030264 0.001800 NO RMS Displacement 0.008432 0.001200 NO Predicted change in Energy=-1.914492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338074 0.683851 0.315900 2 6 0 0.445212 -0.178473 0.954586 3 6 0 1.518899 0.093213 1.993397 4 1 0 2.433278 0.417634 1.468097 5 6 0 1.885263 -1.230544 2.708796 6 1 0 2.189634 -1.994205 1.981017 7 1 0 2.710101 -1.097545 3.415509 8 1 0 1.029910 -1.635797 3.263692 9 14 0 1.131013 1.450850 3.302930 10 6 0 -0.411581 0.968978 4.287889 11 1 0 -0.703072 1.763517 4.984745 12 1 0 -1.252029 0.795901 3.606077 13 1 0 -0.268297 0.051293 4.869580 14 6 0 0.877878 3.174574 2.548029 15 1 0 0.879810 3.926271 3.346651 16 1 0 1.674884 3.442025 1.844160 17 1 0 -0.076679 3.261525 2.018547 18 6 0 2.635917 1.569506 4.454434 19 6 0 3.839659 2.140888 3.997566 20 6 0 4.967877 2.222012 4.814560 21 6 0 4.919917 1.731387 6.121030 22 6 0 3.739363 1.162956 6.600357 23 6 0 2.615603 1.083915 5.774461 24 1 0 1.706466 0.638870 6.172203 25 1 0 3.692154 0.781538 7.617510 26 1 0 5.796580 1.793517 6.760838 27 1 0 5.882886 2.669384 4.433866 28 1 0 3.902625 2.534545 2.984348 29 6 0 -1.358775 0.297957 -0.717641 30 1 0 -2.359665 0.662792 -0.448925 31 1 0 -1.121178 0.733586 -1.698284 32 1 0 -1.416707 -0.789488 -0.837991 33 1 0 -0.239421 1.751264 0.506051 34 1 0 0.304422 -1.237067 0.717425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571225 1.518468 0.000000 4 H 3.013109 2.138094 1.103304 0.000000 5 C 3.786038 2.501569 1.548661 2.134513 0.000000 6 H 4.041523 2.719090 2.192568 2.477785 1.097945 7 H 4.698118 3.468509 2.204375 2.482904 1.094298 8 H 3.992696 2.792424 2.200508 3.067602 1.097164 9 Si 3.415970 2.939342 1.925749 2.475892 2.848115 10 C 3.982888 3.627898 3.123845 4.043319 3.550623 11 H 4.805935 4.618664 4.083531 4.900500 4.565503 12 H 3.416597 3.295517 3.282156 4.277328 3.841118 13 H 4.597935 3.986109 3.386481 4.359220 3.309065 14 C 3.558741 3.737537 3.195827 3.344583 4.521696 15 H 4.602388 4.770720 4.114859 4.272325 5.292497 16 H 3.741002 3.925740 3.355763 3.140624 4.756548 17 H 3.100280 3.638402 3.547492 3.832831 4.950186 18 C 5.172666 4.483698 3.079590 3.207191 3.383934 19 C 5.755959 5.114824 3.687220 3.368340 4.104527 20 C 7.124395 6.412193 4.938239 4.569331 5.084968 21 C 7.902110 7.096667 5.593558 5.436828 5.442931 22 C 7.506626 6.672750 5.224834 5.348033 4.930596 23 C 6.219337 5.434649 4.059642 4.361415 3.910041 24 H 6.203100 5.429763 4.218452 4.765061 3.939779 25 H 8.340611 7.473874 6.068564 6.287485 5.604355 26 H 8.966748 8.138701 6.627072 6.420122 6.392370 27 H 7.720125 7.055775 5.624671 5.076017 5.845194 28 H 5.341274 4.840878 3.553060 2.989867 4.280370 29 C 1.502981 2.505534 3.958870 4.378521 4.959896 30 H 2.161535 3.247293 4.618725 5.167919 5.619194 31 H 2.161634 3.212966 4.583513 4.770740 5.684966 32 H 2.160010 2.655827 4.172973 4.647320 4.865926 33 H 1.088696 2.096137 2.837784 3.138061 4.272885 34 H 2.064934 1.093933 2.207420 2.798852 2.542569 6 7 8 9 10 6 H 0.000000 7 H 1.769930 0.000000 8 H 1.765976 1.770820 0.000000 9 Si 3.838820 3.000084 3.088552 0.000000 10 C 4.568198 3.844016 3.148290 1.892602 0.000000 11 H 5.613431 4.722068 4.185760 2.508013 1.096297 12 H 4.719169 4.395444 3.352257 2.489929 1.095982 13 H 4.309209 3.507849 2.666551 2.524128 1.095920 14 C 5.362694 4.728696 4.865692 1.898731 3.091031 15 H 6.215515 5.347283 5.564711 2.488518 3.361429 16 H 5.462261 4.914113 5.311811 2.527565 4.054764 17 H 5.723660 5.359024 5.172880 2.527193 3.243123 18 C 4.360848 2.863220 3.777710 1.898625 3.110565 19 C 4.887540 3.478813 4.764096 2.880179 4.419355 20 C 5.789999 4.251395 5.726733 4.195384 5.548518 21 C 6.202757 4.495107 5.885105 4.730347 5.689160 22 C 5.805827 4.038874 5.129083 4.214190 4.755573 23 C 4.903722 3.214398 4.026813 2.906392 3.374456 24 H 4.973185 3.409073 3.753834 3.036969 2.854073 25 H 6.460060 4.706612 5.646838 5.061919 5.287925 26 H 7.085450 5.392200 6.834572 5.817394 6.733247 27 H 6.434722 5.029251 6.592061 5.034296 6.521733 28 H 4.944753 3.847088 5.071713 2.992946 4.771016 29 C 5.012780 5.965409 5.029536 4.867566 5.138363 30 H 5.801756 6.613257 5.527771 5.184813 5.130905 31 H 5.651510 6.647000 5.904435 5.531634 6.032678 32 H 4.733270 5.934451 4.850359 5.353244 5.511546 33 H 4.701528 5.027955 4.548402 3.129037 3.865736 34 H 2.392476 3.617514 2.677460 3.820077 4.257641 11 12 13 14 15 11 H 0.000000 12 H 1.771542 0.000000 13 H 1.770312 1.765958 0.000000 14 C 3.229252 3.363637 4.056871 0.000000 15 H 3.141078 3.796216 4.318902 1.096745 0.000000 16 H 4.281978 4.321243 4.942285 1.096440 1.767517 17 H 3.381527 3.159272 4.297755 1.095030 1.766527 18 C 3.386402 4.053924 3.303298 3.049808 3.140930 19 C 4.664047 5.280865 4.690641 3.455693 3.517384 20 C 5.691998 6.494725 5.668560 4.772069 4.666000 21 C 5.736740 6.730010 5.595213 5.584551 5.370025 22 C 4.765093 5.832190 4.504745 5.353137 5.138051 23 C 3.478378 4.443357 3.194057 4.219054 4.121435 24 H 2.912174 3.919483 2.437573 4.500110 4.412948 25 H 5.216680 6.366847 4.875402 6.272672 6.003238 26 H 6.738018 7.786568 6.587484 6.621837 6.354522 27 H 6.670749 7.423084 6.699351 5.372309 5.271866 28 H 5.080209 5.475390 5.207421 3.122357 3.347474 29 C 5.924105 4.353605 5.697984 4.893070 5.890194 30 H 5.786248 4.205665 5.747543 5.076658 5.962456 31 H 6.774839 5.306341 6.658060 5.290162 6.296710 32 H 6.397763 4.721263 5.882358 5.695967 6.709963 33 H 4.502646 3.398272 4.683068 2.728340 3.748645 34 H 5.313056 3.860027 4.385005 4.810669 5.822710 16 17 18 19 20 16 H 0.000000 17 H 1.769453 0.000000 18 C 3.353125 4.019285 0.000000 19 C 3.319091 4.528802 1.408616 0.000000 20 C 4.599513 5.860531 2.448161 1.395327 0.000000 21 C 5.634549 6.643618 2.832032 2.417385 1.396380 22 C 5.663713 6.321326 2.447011 2.782253 2.412451 23 C 4.678985 5.108548 1.406657 2.402678 2.783858 24 H 5.156611 5.225972 2.163491 3.396412 3.871219 25 H 6.669269 7.190468 3.426599 3.869572 3.399847 26 H 6.624175 7.690225 3.919117 3.403805 2.158322 27 H 5.001083 6.457616 3.428259 2.155097 1.087341 28 H 2.662026 4.158862 2.167257 1.088826 2.140588 29 C 5.064688 4.232402 6.657684 7.256258 8.621703 30 H 5.409247 4.248983 7.058392 7.770950 9.155781 31 H 5.263317 4.614790 7.257442 7.683300 9.039311 32 H 5.887068 5.134802 7.070954 7.720045 9.043417 33 H 2.883361 2.143599 4.887774 5.383435 6.775014 34 H 5.004158 4.698456 5.222830 5.887937 7.106304 21 22 23 24 25 21 C 0.000000 22 C 1.395197 0.000000 23 C 2.418510 1.396850 0.000000 24 H 3.394478 2.142581 1.087564 0.000000 25 H 2.156170 1.087340 2.155742 2.460127 0.000000 26 H 1.087085 2.157662 3.405156 4.290541 2.487287 27 H 2.157237 3.399662 3.871181 4.958557 4.301030 28 H 3.393924 3.870844 3.397865 4.310350 4.958178 29 C 9.393834 8.960599 7.652503 7.548633 9.758098 30 H 9.864001 9.334918 7.978795 7.770027 10.084939 31 H 9.931370 9.626872 8.362307 8.363558 10.485918 32 H 9.743490 9.258841 7.968293 7.806231 10.003204 33 H 7.625428 7.301877 6.029317 6.093371 8.183551 34 H 7.701523 7.222729 6.025125 5.936283 7.947494 26 27 28 29 30 26 H 0.000000 27 H 2.487849 0.000000 28 H 4.289297 2.457787 0.000000 29 C 10.457699 9.198007 6.810975 0.000000 30 H 10.944568 9.788141 7.382892 1.098679 0.000000 31 H 10.978870 9.508285 7.099936 1.099038 1.760614 32 H 10.790999 9.645742 7.345391 1.095618 1.774729 33 H 8.692380 7.331665 4.889993 2.205102 2.567525 34 H 8.710401 7.758321 5.684282 2.679914 3.473788 31 32 33 34 31 H 0.000000 32 H 1.774033 0.000000 33 H 2.583071 3.106102 0.000000 34 H 3.428040 2.362612 3.044761 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2609796 0.3033956 0.2991310 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7104871387 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000843 -0.000425 -0.000709 Rot= 1.000000 0.000068 0.000014 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937132814 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004623367 0.006770715 -0.006236771 2 6 0.003662790 -0.006488949 0.007150042 3 6 0.001781049 -0.002442723 -0.000454101 4 1 -0.000579553 0.001794737 0.000119709 5 6 0.000155240 0.000091653 0.000087882 6 1 -0.000027735 0.000003804 0.000000468 7 1 0.000017784 -0.000033139 0.000011479 8 1 -0.000001867 0.000003637 0.000022985 9 14 -0.000082771 0.000187917 -0.000002678 10 6 -0.000019546 -0.000013685 -0.000042881 11 1 0.000086160 -0.000070726 0.000111409 12 1 -0.000064547 0.000145364 0.000022851 13 1 -0.000040897 -0.000079586 -0.000123541 14 6 0.000010278 0.000016626 0.000005658 15 1 0.000094488 0.000016439 -0.000009263 16 1 -0.000040802 -0.000038467 -0.000054506 17 1 -0.000028045 0.000052700 0.000064490 18 6 0.000167037 -0.000508059 -0.000156480 19 6 -0.000018419 0.000040229 0.000020459 20 6 -0.000020913 0.000050239 0.000022623 21 6 -0.000016040 0.000031749 0.000013964 22 6 -0.000013070 0.000037840 0.000012161 23 6 -0.000106019 0.000310497 0.000106518 24 1 0.000020303 -0.000067529 -0.000023755 25 1 0.000003491 -0.000018299 -0.000004744 26 1 -0.000008130 0.000017692 0.000009265 27 1 0.000010549 -0.000033825 -0.000009538 28 1 0.000004544 -0.000012640 -0.000001891 29 6 -0.000497976 0.000330202 -0.000405609 30 1 -0.000029088 -0.000072059 -0.000037596 31 1 -0.000086867 0.000029630 0.000010261 32 1 0.000072873 0.000005551 -0.000014999 33 1 -0.000218275 0.000345021 -0.000228311 34 1 0.000437341 -0.000402559 0.000014441 ------------------------------------------------------------------- Cartesian Forces: Max 0.007150042 RMS 0.001493202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011300678 RMS 0.000877003 Search for a local minimum. Step number 45 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00855440 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01130 0.00000 0.05000 0.05000 2.56061 R2 2.84022 0.00060 0.00000 0.00266 0.00266 2.84289 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86949 0.00065 0.00000 0.00286 0.00286 2.87234 R5 2.06723 0.00033 0.00000 0.00147 0.00147 2.06870 R6 2.08494 -0.00001 0.00000 -0.00005 -0.00005 2.08489 R7 2.92654 0.00004 0.00000 0.00017 0.00017 2.92671 R8 3.63914 0.00002 0.00000 0.00011 0.00011 3.63925 R9 2.07482 -0.00001 0.00000 -0.00005 -0.00005 2.07476 R10 2.06792 0.00002 0.00000 0.00007 0.00007 2.06800 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57650 0.00002 0.00000 0.00008 0.00008 3.57658 R13 3.58808 0.00004 0.00000 0.00017 0.00017 3.58825 R14 3.58788 0.00000 0.00000 0.00001 0.00001 3.58790 R15 2.07170 0.00000 0.00000 -0.00001 -0.00001 2.07169 R16 2.07111 0.00001 0.00000 0.00005 0.00005 2.07115 R17 2.07099 -0.00001 0.00000 -0.00002 -0.00002 2.07096 R18 2.07255 0.00000 0.00000 0.00002 0.00002 2.07256 R19 2.07197 0.00000 0.00000 -0.00001 -0.00001 2.07196 R20 2.06931 0.00000 0.00000 -0.00001 -0.00001 2.06929 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65820 -0.00001 0.00000 -0.00003 -0.00003 2.65817 R23 2.63679 0.00000 0.00000 -0.00001 -0.00001 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 -0.00001 -0.00001 2.63876 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63654 -0.00001 0.00000 -0.00002 -0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 0.00000 0.00000 -0.00001 -0.00001 2.63965 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07620 -0.00001 0.00000 -0.00002 -0.00002 2.07618 R33 2.07688 -0.00002 0.00000 -0.00008 -0.00008 2.07680 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17041 0.00048 0.00000 0.00213 0.00213 2.17254 A2 2.09323 0.00015 0.00000 0.00065 0.00065 2.09388 A3 2.01903 -0.00063 0.00000 -0.00277 -0.00277 2.01626 A4 2.25187 0.00028 0.00000 0.00124 0.00124 2.25312 A5 2.03532 0.00030 0.00000 0.00131 0.00131 2.03663 A6 1.99595 -0.00058 0.00000 -0.00255 -0.00255 1.99340 A7 1.88904 -0.00004 0.00000 -0.00022 -0.00022 1.88882 A8 1.90748 0.00026 0.00000 0.00037 0.00037 1.90786 A9 2.03636 -0.00005 0.00000 0.00045 0.00045 2.03681 A10 1.84962 0.00052 0.00000 0.00014 0.00014 1.84976 A11 1.85813 -0.00053 0.00000 -0.00037 -0.00037 1.85776 A12 1.91360 -0.00011 0.00000 -0.00042 -0.00042 1.91318 A13 1.93254 -0.00001 0.00000 -0.00006 -0.00006 1.93248 A14 1.95278 0.00005 0.00000 0.00023 0.00023 1.95301 A15 1.94435 -0.00001 0.00000 -0.00003 -0.00003 1.94432 A16 1.87933 -0.00001 0.00000 -0.00005 -0.00005 1.87928 A17 1.86968 0.00000 0.00000 0.00000 0.00000 1.86969 A18 1.88168 -0.00002 0.00000 -0.00011 -0.00011 1.88158 A19 1.91619 0.00004 0.00000 0.00017 0.00017 1.91637 A20 1.97850 0.00002 0.00000 0.00007 0.00007 1.97858 A21 1.87217 -0.00002 0.00000 -0.00008 -0.00008 1.87209 A22 1.90645 0.00001 0.00000 0.00004 0.00004 1.90649 A23 1.92444 0.00000 0.00000 -0.00002 -0.00002 1.92443 A24 1.86509 -0.00005 0.00000 -0.00020 -0.00020 1.86489 A25 1.94228 0.00000 0.00000 0.00001 0.00001 1.94229 A26 1.91929 0.00004 0.00000 0.00018 0.00018 1.91946 A27 1.96369 -0.00002 0.00000 -0.00010 -0.00010 1.96360 A28 1.88178 -0.00002 0.00000 -0.00008 -0.00008 1.88170 A29 1.87995 0.00000 0.00000 0.00000 0.00000 1.87996 A30 1.87363 -0.00001 0.00000 -0.00002 -0.00002 1.87360 A31 1.90972 0.00000 0.00000 0.00002 0.00002 1.90974 A32 1.96034 -0.00002 0.00000 -0.00011 -0.00011 1.96023 A33 1.96118 0.00005 0.00000 0.00021 0.00021 1.96139 A34 1.87443 0.00000 0.00000 -0.00002 -0.00002 1.87442 A35 1.87466 -0.00001 0.00000 -0.00006 -0.00006 1.87460 A36 1.87956 -0.00001 0.00000 -0.00005 -0.00005 1.87951 A37 2.10132 0.00001 0.00000 0.00003 0.00003 2.10135 A38 2.13663 0.00000 0.00000 -0.00002 -0.00002 2.13662 A39 2.04512 0.00000 0.00000 -0.00001 -0.00001 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 -0.00001 -0.00001 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09039 0.00000 0.00000 -0.00001 -0.00001 2.09039 A54 2.07080 0.00000 0.00000 -0.00001 -0.00001 2.07080 A55 1.94467 0.00010 0.00000 0.00045 0.00045 1.94512 A56 1.94442 0.00008 0.00000 0.00034 0.00034 1.94477 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88419 -0.00001 0.00000 -0.00006 -0.00006 1.88413 A60 1.88266 0.00000 0.00000 -0.00002 -0.00002 1.88264 D1 3.12306 -0.00040 0.00000 -0.00019 -0.00019 3.12287 D2 -0.02893 0.00041 0.00000 0.00021 0.00021 -0.02872 D3 0.01727 -0.00043 0.00000 -0.00031 -0.00031 0.01696 D4 -3.13472 0.00038 0.00000 0.00009 0.00009 -3.13463 D5 2.16295 -0.00009 0.00000 -0.00040 -0.00040 2.16255 D6 -2.04767 -0.00006 0.00000 -0.00028 -0.00028 -2.04795 D7 0.05658 -0.00008 0.00000 -0.00035 -0.00035 0.05623 D8 -1.01307 -0.00005 0.00000 -0.00023 -0.00023 -1.01330 D9 1.05950 -0.00002 0.00000 -0.00010 -0.00010 1.05939 D10 -3.11944 -0.00004 0.00000 -0.00018 -0.00018 -3.11962 D11 -1.39626 0.00140 0.00000 0.00000 0.00000 -1.39626 D12 2.88012 0.00067 0.00000 -0.00025 -0.00025 2.87988 D13 0.69747 0.00064 0.00000 -0.00035 -0.00035 0.69712 D14 1.75553 0.00060 0.00000 -0.00041 -0.00041 1.75512 D15 -0.25127 -0.00013 0.00000 -0.00066 -0.00066 -0.25192 D16 -2.43392 -0.00016 0.00000 -0.00076 -0.00076 -2.43468 D17 0.97029 0.00008 0.00000 -0.00027 -0.00027 0.97002 D18 3.06687 0.00010 0.00000 -0.00022 -0.00022 3.06665 D19 -1.10855 0.00010 0.00000 -0.00022 -0.00022 -1.10876 D20 -1.06172 -0.00027 0.00000 -0.00028 -0.00028 -1.06199 D21 1.03487 -0.00026 0.00000 -0.00023 -0.00023 1.03464 D22 -3.14055 -0.00026 0.00000 -0.00022 -0.00022 -3.14077 D23 -3.06063 0.00013 0.00000 0.00028 0.00028 -3.06036 D24 -0.96405 0.00014 0.00000 0.00033 0.00033 -0.96372 D25 1.14372 0.00014 0.00000 0.00033 0.00033 1.14405 D26 1.05071 0.00020 0.00000 0.00009 0.00009 1.05080 D27 -1.08664 0.00014 0.00000 -0.00015 -0.00015 -1.08679 D28 -3.14122 0.00020 0.00000 0.00012 0.00012 -3.14110 D29 -3.12230 -0.00029 0.00000 -0.00019 -0.00019 -3.12249 D30 1.02353 -0.00035 0.00000 -0.00042 -0.00042 1.02311 D31 -1.03105 -0.00029 0.00000 -0.00016 -0.00016 -1.03121 D32 -1.12885 -0.00002 0.00000 -0.00042 -0.00042 -1.12926 D33 3.01699 -0.00007 0.00000 -0.00065 -0.00065 3.01634 D34 0.96240 -0.00001 0.00000 -0.00039 -0.00039 0.96202 D35 -3.05999 -0.00012 0.00000 -0.00055 -0.00055 -3.06055 D36 -0.97604 -0.00012 0.00000 -0.00053 -0.00053 -0.97657 D37 1.11149 -0.00011 0.00000 -0.00050 -0.00050 1.11099 D38 -0.88047 -0.00007 0.00000 -0.00031 -0.00031 -0.88078 D39 1.20348 -0.00006 0.00000 -0.00029 -0.00029 1.20320 D40 -2.99217 -0.00006 0.00000 -0.00026 -0.00026 -2.99243 D41 1.16412 -0.00012 0.00000 -0.00055 -0.00055 1.16357 D42 -3.03511 -0.00012 0.00000 -0.00052 -0.00052 -3.03563 D43 -0.94759 -0.00011 0.00000 -0.00049 -0.00049 -0.94808 D44 -2.92825 0.00010 0.00000 0.00046 0.00046 -2.92779 D45 -0.84832 0.00009 0.00000 0.00038 0.00038 -0.84794 D46 1.27419 0.00009 0.00000 0.00039 0.00039 1.27458 D47 1.21219 0.00003 0.00000 0.00015 0.00015 1.21234 D48 -2.99107 0.00002 0.00000 0.00008 0.00008 -2.99099 D49 -0.86856 0.00002 0.00000 0.00009 0.00009 -0.86847 D50 -0.86956 0.00006 0.00000 0.00027 0.00027 -0.86929 D51 1.21037 0.00004 0.00000 0.00019 0.00019 1.21056 D52 -2.95031 0.00005 0.00000 0.00020 0.00020 -2.95011 D53 1.25360 -0.00001 0.00000 -0.00006 -0.00006 1.25354 D54 -1.87121 -0.00018 0.00000 -0.00080 -0.00080 -1.87201 D55 -2.94361 0.00002 0.00000 0.00009 0.00009 -2.94352 D56 0.21477 -0.00015 0.00000 -0.00065 -0.00065 0.21411 D57 -0.87354 0.00000 0.00000 0.00001 0.00001 -0.87353 D58 2.28483 -0.00017 0.00000 -0.00073 -0.00073 2.28410 D59 -3.12355 -0.00015 0.00000 -0.00064 -0.00064 -3.12420 D60 0.02063 -0.00013 0.00000 -0.00056 -0.00056 0.02008 D61 0.00211 0.00001 0.00000 0.00006 0.00006 0.00218 D62 -3.13688 0.00003 0.00000 0.00014 0.00014 -3.13674 D63 3.12520 0.00015 0.00000 0.00067 0.00067 3.12587 D64 -0.02159 0.00015 0.00000 0.00068 0.00068 -0.02091 D65 -0.00012 -0.00001 0.00000 -0.00005 -0.00005 -0.00017 D66 3.13627 -0.00001 0.00000 -0.00004 -0.00004 3.13623 D67 -0.00168 -0.00002 0.00000 -0.00007 -0.00007 -0.00175 D68 -3.14078 -0.00001 0.00000 -0.00006 -0.00006 -3.14085 D69 3.13735 -0.00003 0.00000 -0.00015 -0.00015 3.13720 D70 -0.00175 -0.00003 0.00000 -0.00014 -0.00014 -0.00190 D71 -0.00081 0.00002 0.00000 0.00007 0.00007 -0.00074 D72 -3.14073 0.00001 0.00000 0.00005 0.00005 -3.14068 D73 3.13829 0.00001 0.00000 0.00006 0.00006 3.13835 D74 -0.00163 0.00001 0.00000 0.00004 0.00004 -0.00159 D75 0.00277 -0.00001 0.00000 -0.00006 -0.00006 0.00271 D76 -3.13792 -0.00001 0.00000 -0.00004 -0.00004 -3.13796 D77 -3.14050 -0.00001 0.00000 -0.00004 -0.00004 -3.14054 D78 0.00200 -0.00001 0.00000 -0.00003 -0.00003 0.00197 D79 -0.00232 0.00001 0.00000 0.00005 0.00005 -0.00227 D80 -3.13876 0.00001 0.00000 0.00004 0.00004 -3.13872 D81 3.13837 0.00001 0.00000 0.00004 0.00004 3.13841 D82 0.00193 0.00001 0.00000 0.00003 0.00003 0.00195 Item Value Threshold Converged? Maximum Force 0.011301 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.029988 0.001800 NO RMS Displacement 0.008561 0.001200 NO Predicted change in Energy=-4.168915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351102 0.691729 0.303248 2 6 0 0.448985 -0.185037 0.956859 3 6 0 1.522804 0.089040 1.997114 4 1 0 2.437053 0.413835 1.471872 5 6 0 1.890203 -1.233365 2.714672 6 1 0 2.195576 -1.997754 1.988119 7 1 0 2.714626 -1.098739 3.421623 8 1 0 1.034973 -1.638636 3.269807 9 14 0 1.133715 1.447906 3.305099 10 6 0 -0.408934 0.966491 4.290275 11 1 0 -0.700630 1.761482 4.986524 12 1 0 -1.249414 0.792713 3.608638 13 1 0 -0.265447 0.049286 4.872647 14 6 0 0.880218 3.170882 2.548394 15 1 0 0.881929 3.923412 3.346243 16 1 0 1.677294 3.437725 1.844381 17 1 0 -0.074243 3.257273 2.018659 18 6 0 2.638277 1.568574 4.456854 19 6 0 3.841857 2.140041 3.999703 20 6 0 4.969576 2.223288 4.817168 21 6 0 4.921230 1.734848 6.124435 22 6 0 3.740821 1.166388 6.604049 23 6 0 2.617574 1.085205 5.777673 24 1 0 1.708519 0.640216 6.175666 25 1 0 3.693316 0.786624 7.621807 26 1 0 5.797489 1.798679 6.764630 27 1 0 5.884495 2.670622 4.436214 28 1 0 3.905076 2.532154 2.985904 29 6 0 -1.371898 0.304712 -0.731830 30 1 0 -2.373386 0.668578 -0.464079 31 1 0 -1.134336 0.740249 -1.712472 32 1 0 -1.428651 -0.782816 -0.851870 33 1 0 -0.255290 1.760421 0.491369 34 1 0 0.311599 -1.245397 0.722019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596909 1.519979 0.000000 4 H 3.035905 2.139229 1.103278 0.000000 5 C 3.813712 2.503200 1.548750 2.134681 0.000000 6 H 4.069113 2.720298 2.192581 2.478020 1.097917 7 H 4.725328 3.470309 2.204651 2.483235 1.094338 8 H 4.018990 2.793933 2.200588 3.067741 1.097196 9 Si 3.433307 2.941019 1.925807 2.475624 2.847823 10 C 3.996902 3.629560 3.124119 4.043324 3.550764 11 H 4.816598 4.620471 4.083784 4.900407 4.565396 12 H 3.426772 3.297345 3.282888 4.277775 3.842052 13 H 4.615136 3.987320 3.386460 4.359091 3.308909 14 C 3.564131 3.739136 3.196025 3.344240 4.521627 15 H 4.606947 4.772415 4.115006 4.271862 5.292244 16 H 3.745661 3.926938 3.355724 3.140049 4.756240 17 H 3.098597 3.640149 3.548059 3.832848 4.950688 18 C 5.192079 4.485322 3.079549 3.206872 3.383145 19 C 5.774278 5.116294 3.687137 3.367965 4.103672 20 C 7.143582 6.413872 4.938417 4.569332 5.084434 21 C 7.922866 7.098646 5.593993 5.437145 5.442783 22 C 7.527897 6.674825 5.225336 5.348401 4.930604 23 C 6.239967 5.436593 4.059987 4.361565 3.909835 24 H 6.223343 5.431705 4.218837 4.765259 3.939771 25 H 8.362274 7.476051 6.069178 6.287994 5.604600 26 H 8.987767 8.140751 6.627594 6.420561 6.392365 27 H 7.738224 7.057300 5.624778 5.075950 5.844586 28 H 5.357132 4.841975 3.552708 2.989090 4.279300 29 C 1.504391 2.531232 3.984086 4.401854 4.988523 30 H 2.163090 3.273148 4.644742 5.191640 5.648012 31 H 2.163085 3.238578 4.609284 4.795979 5.713370 32 H 2.160947 2.674763 4.193796 4.666414 4.892648 33 H 1.089345 2.120729 2.867473 3.165974 4.302205 34 H 2.089736 1.094709 2.207624 2.798729 2.542204 6 7 8 9 10 6 H 0.000000 7 H 1.769908 0.000000 8 H 1.765981 1.770810 0.000000 9 Si 3.838562 2.999710 3.088323 0.000000 10 C 4.568385 3.844003 3.148477 1.892643 0.000000 11 H 5.613403 4.721626 4.185718 2.508056 1.096293 12 H 4.720248 4.396155 3.353310 2.490124 1.096008 13 H 4.309003 3.507744 2.666321 2.524084 1.095907 14 C 5.362730 4.728346 4.865784 1.898818 3.091182 15 H 6.215334 5.346631 5.564678 2.488617 3.361682 16 H 5.462024 4.913579 5.311671 2.527559 4.054841 17 H 5.724362 5.359192 5.173553 2.527429 3.243445 18 C 4.359969 2.862183 3.777017 1.898633 3.110587 19 C 4.886518 3.477718 4.763375 2.880201 4.419375 20 C 5.789282 4.250672 5.726245 4.195402 5.548470 21 C 6.202468 4.494831 5.884920 4.730355 5.689039 22 C 5.805721 4.038777 5.129029 4.214181 4.755415 23 C 4.903411 3.214033 4.026578 2.906374 3.374344 24 H 4.973094 3.408955 3.753778 3.036926 2.853904 25 H 6.460219 4.706801 5.646997 5.061899 5.287714 26 H 7.085318 5.392103 6.834506 5.817403 6.733102 27 H 6.433897 5.028474 6.591515 5.034319 6.521703 28 H 4.943484 3.845830 5.070856 2.992978 4.771097 29 C 5.042454 5.993373 5.057937 4.886899 5.156238 30 H 5.830782 6.641533 5.557162 5.207093 5.152835 31 H 5.681492 6.674977 5.931956 5.551654 6.050650 32 H 4.761998 5.960645 4.877509 5.368634 5.526441 33 H 4.729787 5.057824 4.575815 3.153423 3.884020 34 H 2.391321 3.617168 2.677523 3.821264 4.259585 11 12 13 14 15 11 H 0.000000 12 H 1.771509 0.000000 13 H 1.770301 1.765954 0.000000 14 C 3.229547 3.363798 4.056978 0.000000 15 H 3.141490 3.796413 4.319171 1.096753 0.000000 16 H 4.282216 4.321378 4.942283 1.096435 1.767508 17 H 3.382007 3.159607 4.298021 1.095024 1.766489 18 C 3.386159 4.054081 3.303443 3.049653 3.140617 19 C 4.663831 5.281028 4.690761 3.455465 3.516901 20 C 5.691501 6.494838 5.668759 4.771595 4.665072 21 C 5.735927 6.730059 5.595508 5.583909 5.368809 22 C 4.764138 5.832200 4.505092 5.352512 5.136900 23 C 3.477607 4.443406 3.194372 4.218613 4.120647 24 H 2.911237 3.919472 2.437950 4.499718 4.412286 25 H 5.215537 6.366800 4.875792 6.271980 6.001982 26 H 6.737106 7.786597 6.587804 6.621113 6.353156 27 H 6.670327 7.423213 6.699527 5.371864 5.270976 28 H 5.080251 5.475602 5.207466 3.122364 3.347366 29 C 5.939053 4.369532 5.718360 4.903756 5.899610 30 H 5.805310 4.226789 5.771272 5.091410 5.975749 31 H 6.790255 5.322613 6.678039 5.302960 6.307809 32 H 6.410172 4.733978 5.900469 5.703017 6.716510 33 H 4.517161 3.412053 4.703582 2.740461 3.757938 34 H 5.315254 3.863058 4.385989 4.812743 5.824810 16 17 18 19 20 16 H 0.000000 17 H 1.769411 0.000000 18 C 3.352943 4.019236 0.000000 19 C 3.318844 4.528640 1.408604 0.000000 20 C 4.599069 5.860109 2.448148 1.395324 0.000000 21 C 5.633984 6.643035 2.832021 2.417378 1.396373 22 C 5.663175 6.320784 2.446999 2.782235 2.412431 23 C 4.678596 5.108223 1.406641 2.402650 2.783831 24 H 5.156265 5.225700 2.163473 3.396384 3.871192 25 H 6.668683 7.189845 3.426585 3.869553 3.399830 26 H 6.623543 7.689536 3.919107 3.403799 2.158319 27 H 5.000659 6.457189 3.428245 2.155094 1.087341 28 H 2.661982 4.158887 2.167247 1.088824 2.140581 29 C 5.074466 4.238717 6.678420 7.275924 8.642141 30 H 5.422654 4.260445 7.081126 7.792291 9.177570 31 H 5.275685 4.623911 7.278689 7.703951 9.060538 32 H 5.893185 5.137770 7.088828 7.736866 9.061565 33 H 2.894628 2.146150 4.912698 5.407322 6.798971 34 H 5.005642 4.701509 5.223107 5.887879 7.106248 21 22 23 24 25 21 C 0.000000 22 C 1.395185 0.000000 23 C 2.418493 1.396843 0.000000 24 H 3.394459 2.142573 1.087564 0.000000 25 H 2.156159 1.087340 2.155737 2.460117 0.000000 26 H 1.087085 2.157652 3.405141 4.290523 2.487278 27 H 2.157231 3.399642 3.871154 4.958530 4.301013 28 H 3.393913 3.870823 3.397837 4.310322 4.958157 29 C 9.415790 8.983179 7.674548 7.570669 9.781200 30 H 9.887207 9.358941 8.002670 7.794163 10.109419 31 H 9.953704 9.649522 8.384396 8.385378 10.508908 32 H 9.763628 9.279739 7.988259 7.826437 10.025013 33 H 7.650388 7.327116 6.054277 6.117405 8.208710 34 H 7.701730 7.223195 6.025683 5.937102 7.948093 26 27 28 29 30 26 H 0.000000 27 H 2.487845 0.000000 28 H 4.289287 2.457778 0.000000 29 C 10.479931 9.217454 6.828579 0.000000 30 H 10.967888 9.808856 7.402323 1.098666 0.000000 31 H 11.001442 9.528730 7.119083 1.098994 1.760360 32 H 10.811673 9.662928 7.359767 1.095604 1.774669 33 H 8.717304 7.354403 4.911916 2.205021 2.567359 34 H 8.710598 7.758068 5.684025 2.711213 3.504180 31 32 33 34 31 H 0.000000 32 H 1.773975 0.000000 33 H 2.582710 3.106304 0.000000 34 H 3.458362 2.391564 3.067492 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602554 0.3024221 0.2981602 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6112667914 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000744 0.000099 0.000773 Rot= 1.000000 -0.000051 -0.000010 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936912666 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011370334 -0.011101192 0.006989522 2 6 -0.012340734 0.011499784 -0.006061448 3 6 0.000736603 -0.001975640 -0.001348898 4 1 -0.000562382 0.001834793 0.000089770 5 6 -0.000075976 -0.000027221 -0.000081981 6 1 -0.000007767 -0.000026745 -0.000009160 7 1 -0.000001652 0.000051716 -0.000054573 8 1 0.000022141 0.000027584 0.000005968 9 14 -0.000289807 0.000325638 -0.000060290 10 6 -0.000029456 -0.000030209 -0.000061760 11 1 0.000105773 -0.000064417 0.000119989 12 1 -0.000004702 0.000143646 -0.000000682 13 1 -0.000043846 -0.000087920 -0.000103511 14 6 0.000032995 -0.000029039 -0.000028132 15 1 0.000098276 -0.000002117 -0.000006238 16 1 -0.000035468 -0.000030961 -0.000056949 17 1 -0.000037267 -0.000010269 0.000050844 18 6 0.000159753 -0.000496121 -0.000157453 19 6 -0.000007863 0.000036583 0.000009890 20 6 -0.000015656 0.000053201 0.000017477 21 6 -0.000005891 0.000029228 0.000014016 22 6 -0.000015574 0.000035069 0.000020359 23 6 -0.000112039 0.000291563 0.000116149 24 1 0.000019944 -0.000066528 -0.000023833 25 1 0.000002489 -0.000016599 -0.000004382 26 1 -0.000007822 0.000017035 0.000008476 27 1 0.000009152 -0.000031037 -0.000008705 28 1 0.000005345 -0.000014119 -0.000004555 29 6 0.000798685 -0.000567232 0.000748256 30 1 0.000023237 -0.000013272 0.000139788 31 1 0.000066402 0.000089299 0.000017748 32 1 -0.000005437 0.000002312 -0.000095123 33 1 0.000460188 -0.000576997 0.000303244 34 1 -0.000311981 0.000730184 -0.000483821 ------------------------------------------------------------------- Cartesian Forces: Max 0.012340734 RMS 0.002497860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019292613 RMS 0.001476826 Search for a local minimum. Step number 46 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00844019 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01929 0.00000 -0.05000 -0.05000 2.51061 R2 2.84289 -0.00103 0.00000 -0.00267 -0.00267 2.84022 R3 2.05856 -0.00047 0.00000 -0.00123 -0.00123 2.05733 R4 2.87234 -0.00112 0.00000 -0.00290 -0.00290 2.86945 R5 2.06870 -0.00056 0.00000 -0.00146 -0.00146 2.06724 R6 2.08489 0.00003 0.00000 0.00008 0.00008 2.08497 R7 2.92671 -0.00010 0.00000 -0.00025 -0.00025 2.92646 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63914 R9 2.07476 0.00002 0.00000 0.00006 0.00006 2.07482 R10 2.06800 -0.00003 0.00000 -0.00008 -0.00008 2.06792 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57658 -0.00004 0.00000 -0.00010 -0.00010 3.57648 R13 3.58825 -0.00006 0.00000 -0.00014 -0.00014 3.58810 R14 3.58790 0.00001 0.00000 0.00002 0.00002 3.58792 R15 2.07169 0.00000 0.00000 0.00001 0.00001 2.07170 R16 2.07115 -0.00002 0.00000 -0.00005 -0.00005 2.07110 R17 2.07096 0.00001 0.00000 0.00003 0.00003 2.07099 R18 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R19 2.07196 0.00000 0.00000 0.00001 0.00001 2.07197 R20 2.06929 0.00001 0.00000 0.00002 0.00002 2.06931 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65817 0.00001 0.00000 0.00003 0.00003 2.65819 R23 2.63678 0.00000 0.00000 0.00000 0.00000 2.63679 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63876 0.00000 0.00000 0.00001 0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 0.00001 0.00000 0.00002 0.00002 2.63654 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 0.00001 0.00000 0.00001 0.00001 2.63967 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07618 0.00001 0.00000 0.00003 0.00003 2.07621 R33 2.07680 0.00003 0.00000 0.00008 0.00008 2.07688 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17254 -0.00082 0.00000 -0.00212 -0.00212 2.17042 A2 2.09388 -0.00025 0.00000 -0.00064 -0.00064 2.09324 A3 2.01626 0.00107 0.00000 0.00276 0.00276 2.01903 A4 2.25312 -0.00047 0.00000 -0.00122 -0.00122 2.25190 A5 2.03663 -0.00050 0.00000 -0.00130 -0.00130 2.03533 A6 1.99340 0.00097 0.00000 0.00252 0.00252 1.99592 A7 1.88882 0.00006 0.00000 0.00014 0.00014 1.88897 A8 1.90786 0.00010 0.00000 -0.00019 -0.00019 1.90767 A9 2.03681 -0.00026 0.00000 -0.00029 -0.00029 2.03652 A10 1.84976 0.00050 0.00000 0.00006 0.00006 1.84981 A11 1.85776 -0.00056 0.00000 -0.00030 -0.00030 1.85746 A12 1.91318 0.00022 0.00000 0.00061 0.00061 1.91379 A13 1.93248 0.00004 0.00000 0.00009 0.00009 1.93257 A14 1.95301 -0.00010 0.00000 -0.00025 -0.00025 1.95276 A15 1.94432 0.00000 0.00000 0.00001 0.00001 1.94433 A16 1.87928 0.00002 0.00000 0.00006 0.00006 1.87934 A17 1.86969 0.00000 0.00000 -0.00001 -0.00001 1.86968 A18 1.88158 0.00004 0.00000 0.00010 0.00010 1.88168 A19 1.91637 0.00005 0.00000 0.00014 0.00014 1.91651 A20 1.97858 -0.00008 0.00000 -0.00020 -0.00020 1.97838 A21 1.87209 0.00000 0.00000 0.00001 0.00001 1.87209 A22 1.90649 0.00005 0.00000 0.00012 0.00012 1.90662 A23 1.92443 -0.00003 0.00000 -0.00007 -0.00007 1.92435 A24 1.86489 0.00000 0.00000 -0.00001 -0.00001 1.86488 A25 1.94229 -0.00001 0.00000 -0.00003 -0.00003 1.94226 A26 1.91946 -0.00003 0.00000 -0.00009 -0.00009 1.91938 A27 1.96360 0.00001 0.00000 0.00002 0.00002 1.96361 A28 1.88170 0.00003 0.00000 0.00007 0.00007 1.88177 A29 1.87996 0.00000 0.00000 -0.00001 -0.00001 1.87995 A30 1.87360 0.00002 0.00000 0.00004 0.00004 1.87364 A31 1.90974 0.00000 0.00000 -0.00001 -0.00001 1.90973 A32 1.96023 0.00000 0.00000 0.00000 0.00000 1.96023 A33 1.96139 -0.00004 0.00000 -0.00010 -0.00010 1.96130 A34 1.87442 0.00000 0.00000 0.00000 0.00000 1.87441 A35 1.87460 0.00003 0.00000 0.00008 0.00008 1.87468 A36 1.87951 0.00001 0.00000 0.00003 0.00003 1.87954 A37 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A38 2.13662 0.00000 0.00000 0.00001 0.00001 2.13662 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A54 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 A55 1.94512 -0.00017 0.00000 -0.00045 -0.00045 1.94467 A56 1.94477 -0.00013 0.00000 -0.00034 -0.00034 1.94442 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88413 0.00002 0.00000 0.00005 0.00005 1.88418 A60 1.88264 0.00001 0.00000 0.00002 0.00002 1.88266 D1 3.12287 -0.00037 0.00000 -0.00004 -0.00004 3.12283 D2 -0.02872 0.00039 0.00000 0.00009 0.00009 -0.02863 D3 0.01696 -0.00040 0.00000 -0.00011 -0.00011 0.01684 D4 -3.13463 0.00036 0.00000 0.00001 0.00001 -3.13462 D5 2.16255 -0.00004 0.00000 -0.00010 -0.00010 2.16245 D6 -2.04795 -0.00009 0.00000 -0.00023 -0.00023 -2.04817 D7 0.05623 -0.00006 0.00000 -0.00015 -0.00015 0.05608 D8 -1.01330 -0.00003 0.00000 -0.00008 -0.00008 -1.01338 D9 1.05939 -0.00008 0.00000 -0.00021 -0.00021 1.05918 D10 -3.11962 -0.00005 0.00000 -0.00013 -0.00013 -3.11975 D11 -1.39626 0.00138 0.00000 0.00000 0.00000 -1.39626 D12 2.87988 0.00070 0.00000 -0.00004 -0.00004 2.87983 D13 0.69712 0.00052 0.00000 -0.00048 -0.00048 0.69664 D14 1.75512 0.00065 0.00000 -0.00010 -0.00010 1.75502 D15 -0.25192 -0.00003 0.00000 -0.00014 -0.00014 -0.25207 D16 -2.43468 -0.00021 0.00000 -0.00058 -0.00058 -2.43526 D17 0.97002 0.00016 0.00000 0.00005 0.00005 0.97006 D18 3.06665 0.00015 0.00000 0.00002 0.00002 3.06668 D19 -1.10876 0.00014 0.00000 -0.00001 -0.00001 -1.10878 D20 -1.06199 -0.00023 0.00000 -0.00006 -0.00006 -1.06205 D21 1.03464 -0.00024 0.00000 -0.00008 -0.00008 1.03456 D22 -3.14077 -0.00025 0.00000 -0.00012 -0.00012 -3.14089 D23 -3.06036 0.00005 0.00000 -0.00002 -0.00002 -3.06038 D24 -0.96372 0.00005 0.00000 -0.00005 -0.00005 -0.96377 D25 1.14405 0.00003 0.00000 -0.00008 -0.00008 1.14397 D26 1.05080 0.00019 0.00000 0.00003 0.00003 1.05083 D27 -1.08679 0.00014 0.00000 -0.00010 -0.00010 -1.08688 D28 -3.14110 0.00018 0.00000 0.00002 0.00002 -3.14108 D29 -3.12249 -0.00033 0.00000 -0.00020 -0.00020 -3.12269 D30 1.02311 -0.00037 0.00000 -0.00033 -0.00033 1.02278 D31 -1.03121 -0.00033 0.00000 -0.00021 -0.00021 -1.03141 D32 -1.12926 0.00007 0.00000 0.00000 0.00000 -1.12927 D33 3.01634 0.00002 0.00000 -0.00013 -0.00013 3.01621 D34 0.96202 0.00007 0.00000 -0.00001 -0.00001 0.96201 D35 -3.06055 -0.00009 0.00000 -0.00023 -0.00023 -3.06077 D36 -0.97657 -0.00008 0.00000 -0.00021 -0.00021 -0.97677 D37 1.11099 -0.00008 0.00000 -0.00020 -0.00020 1.11079 D38 -0.88078 -0.00011 0.00000 -0.00029 -0.00029 -0.88108 D39 1.20320 -0.00011 0.00000 -0.00028 -0.00028 1.20292 D40 -2.99243 -0.00011 0.00000 -0.00027 -0.00027 -2.99270 D41 1.16357 -0.00011 0.00000 -0.00027 -0.00027 1.16330 D42 -3.03563 -0.00010 0.00000 -0.00026 -0.00026 -3.03589 D43 -0.94808 -0.00010 0.00000 -0.00025 -0.00025 -0.94833 D44 -2.92779 0.00009 0.00000 0.00023 0.00023 -2.92756 D45 -0.84794 0.00008 0.00000 0.00022 0.00022 -0.84772 D46 1.27458 0.00007 0.00000 0.00019 0.00019 1.27477 D47 1.21234 0.00004 0.00000 0.00009 0.00009 1.21243 D48 -2.99099 0.00003 0.00000 0.00008 0.00008 -2.99091 D49 -0.86847 0.00002 0.00000 0.00005 0.00005 -0.86842 D50 -0.86929 0.00004 0.00000 0.00012 0.00012 -0.86917 D51 1.21056 0.00004 0.00000 0.00011 0.00011 1.21067 D52 -2.95011 0.00003 0.00000 0.00008 0.00008 -2.95003 D53 1.25354 -0.00005 0.00000 -0.00013 -0.00013 1.25341 D54 -1.87201 -0.00021 0.00000 -0.00054 -0.00054 -1.87255 D55 -2.94352 0.00000 0.00000 0.00000 0.00000 -2.94352 D56 0.21411 -0.00016 0.00000 -0.00041 -0.00041 0.21371 D57 -0.87353 0.00004 0.00000 0.00010 0.00010 -0.87343 D58 2.28410 -0.00012 0.00000 -0.00031 -0.00031 2.28380 D59 -3.12420 -0.00014 0.00000 -0.00036 -0.00036 -3.12456 D60 0.02008 -0.00012 0.00000 -0.00031 -0.00031 0.01976 D61 0.00218 0.00001 0.00000 0.00003 0.00003 0.00221 D62 -3.13674 0.00003 0.00000 0.00007 0.00007 -3.13666 D63 3.12587 0.00014 0.00000 0.00037 0.00037 3.12625 D64 -0.02091 0.00015 0.00000 0.00038 0.00038 -0.02053 D65 -0.00017 -0.00001 0.00000 -0.00002 -0.00002 -0.00019 D66 3.13623 -0.00001 0.00000 -0.00002 -0.00002 3.13621 D67 -0.00175 -0.00001 0.00000 -0.00004 -0.00004 -0.00179 D68 -3.14085 -0.00001 0.00000 -0.00003 -0.00003 -3.14088 D69 3.13720 -0.00003 0.00000 -0.00008 -0.00008 3.13712 D70 -0.00190 -0.00003 0.00000 -0.00008 -0.00008 -0.00197 D71 -0.00074 0.00001 0.00000 0.00004 0.00004 -0.00071 D72 -3.14068 0.00001 0.00000 0.00003 0.00003 -3.14065 D73 3.13835 0.00001 0.00000 0.00003 0.00003 3.13838 D74 -0.00159 0.00001 0.00000 0.00002 0.00002 -0.00156 D75 0.00271 -0.00001 0.00000 -0.00003 -0.00003 0.00268 D76 -3.13796 -0.00001 0.00000 -0.00002 -0.00002 -3.13799 D77 -3.14054 -0.00001 0.00000 -0.00002 -0.00002 -3.14056 D78 0.00197 -0.00001 0.00000 -0.00002 -0.00002 0.00196 D79 -0.00227 0.00001 0.00000 0.00002 0.00002 -0.00224 D80 -3.13872 0.00001 0.00000 0.00002 0.00002 -3.13870 D81 3.13841 0.00001 0.00000 0.00002 0.00002 3.13843 D82 0.00195 0.00000 0.00000 0.00001 0.00001 0.00197 Item Value Threshold Converged? Maximum Force 0.019293 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.030180 0.001800 NO RMS Displacement 0.008435 0.001200 NO Predicted change in Energy=-1.880535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338713 0.683784 0.316179 2 6 0 0.445041 -0.178571 0.954250 3 6 0 1.518618 0.092925 1.993193 4 1 0 2.432789 0.418165 1.468004 5 6 0 1.885549 -1.230897 2.708083 6 1 0 2.190014 -1.994260 1.980028 7 1 0 2.710474 -1.097832 3.414678 8 1 0 1.030431 -1.636578 3.263033 9 14 0 1.130952 1.450392 3.302964 10 6 0 -0.411544 0.969002 4.288290 11 1 0 -0.702168 1.763333 4.985746 12 1 0 -1.252451 0.796859 3.606810 13 1 0 -0.268541 0.050898 4.869395 14 6 0 0.878544 3.174291 2.548191 15 1 0 0.881279 3.925982 3.346814 16 1 0 1.675511 3.441196 1.844068 17 1 0 -0.076115 3.261920 2.018998 18 6 0 2.636062 1.568677 4.454271 19 6 0 3.839885 2.139791 3.997284 20 6 0 4.967859 2.221686 4.814538 21 6 0 4.919527 1.732246 6.121439 22 6 0 3.738885 1.164107 6.600891 23 6 0 2.615378 1.084271 5.774725 24 1 0 1.706146 0.639525 6.172587 25 1 0 3.691402 0.783553 7.618354 26 1 0 5.795978 1.795048 6.761473 27 1 0 5.882964 2.668747 4.433711 28 1 0 3.903080 2.532731 2.983802 29 6 0 -1.359062 0.298100 -0.717786 30 1 0 -2.360301 0.661656 -0.448628 31 1 0 -1.121906 0.735093 -1.697927 32 1 0 -1.415950 -0.789261 -0.839391 33 1 0 -0.240880 1.751090 0.507340 34 1 0 0.305137 -1.237042 0.716004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571219 1.518447 0.000000 4 H 3.013051 2.138031 1.103319 0.000000 5 C 3.786100 2.501677 1.548616 2.134637 0.000000 6 H 4.041630 2.719169 2.192552 2.478084 1.097947 7 H 4.698127 3.468564 2.204324 2.482921 1.094297 8 H 3.992817 2.792659 2.200454 3.067687 1.097165 9 Si 3.415917 2.939465 1.925747 2.475349 2.848265 10 C 3.983005 3.628566 3.124181 4.043225 3.551513 11 H 4.806494 4.619528 4.083812 4.900198 4.566119 12 H 3.417010 3.296820 3.283002 4.277721 3.842726 13 H 4.597527 3.986254 3.386479 4.359074 3.309739 14 C 3.558963 3.737681 3.195706 3.343458 4.521649 15 H 4.602714 4.770956 4.114708 4.271053 5.292442 16 H 3.740971 3.925372 3.355261 3.139046 4.755953 17 H 3.100861 3.638993 3.547727 3.832119 4.950593 18 C 5.172632 4.483703 3.079517 3.206679 3.383793 19 C 5.755968 5.114667 3.687048 3.367666 4.104023 20 C 7.124611 6.412405 4.938509 4.569306 5.085088 21 C 7.902494 7.097330 5.594280 5.437383 5.443918 22 C 7.507005 6.673586 5.225696 5.348724 4.932023 23 C 6.219547 5.435266 4.060250 4.361752 3.911131 24 H 6.203299 5.430535 4.219155 4.765513 3.941250 25 H 8.341076 7.474947 6.069629 6.288436 5.606235 26 H 8.967227 8.139505 6.627935 6.420877 6.393573 27 H 7.720325 7.055840 5.624812 5.075850 5.845028 28 H 5.341127 4.840277 3.552411 2.988444 4.279177 29 C 1.502980 2.505535 3.958857 4.378382 4.960032 30 H 2.161536 3.247152 4.618653 5.167831 5.619059 31 H 2.161630 3.213121 4.583570 4.770683 5.685317 32 H 2.160010 2.655819 4.172945 4.647014 4.866159 33 H 1.088694 2.096141 2.837799 3.138164 4.272847 34 H 2.064940 1.093936 2.207388 2.798592 2.542857 6 7 8 9 10 6 H 0.000000 7 H 1.769939 0.000000 8 H 1.765976 1.770816 0.000000 9 Si 3.838932 3.000136 3.088865 0.000000 10 C 4.569146 3.844736 3.149522 1.892590 0.000000 11 H 5.614140 4.722356 4.186769 2.507990 1.096298 12 H 4.720946 4.396765 3.354303 2.489988 1.095981 13 H 4.309943 3.508606 2.667453 2.524059 1.095923 14 C 5.362526 4.728404 4.866059 1.898742 3.091210 15 H 6.215316 5.346893 5.565190 2.488535 3.361771 16 H 5.461445 4.913323 5.311627 2.527493 4.054845 17 H 5.724010 5.359145 5.173717 2.527294 3.243405 18 C 4.360660 2.862963 3.777665 1.898645 3.110476 19 C 4.886898 3.478102 4.763729 2.880220 4.419285 20 C 5.790084 4.251422 5.726841 4.195426 5.548345 21 C 6.203900 4.496199 5.885960 4.730385 5.688875 22 C 5.807466 4.040538 5.130386 4.214213 4.755233 23 C 4.904897 3.215655 4.027862 2.906401 3.374171 24 H 4.974787 3.410739 3.755362 3.036954 2.853723 25 H 6.462285 4.708791 5.648595 5.061933 5.287521 26 H 7.086893 5.393526 6.835611 5.817434 6.732927 27 H 6.434445 5.028940 6.591919 5.034342 6.521588 28 H 4.943259 3.845641 5.070821 2.992995 4.771050 29 C 5.012889 5.965485 5.029868 4.867688 5.138940 30 H 5.801519 6.613146 5.527691 5.185113 5.131327 31 H 5.652038 6.647216 5.904955 5.531359 6.032755 32 H 4.733299 5.934619 4.851041 5.353677 5.513024 33 H 4.701670 5.027869 4.548227 3.128555 3.864761 34 H 2.392467 3.617716 2.678252 3.820555 4.259283 11 12 13 14 15 11 H 0.000000 12 H 1.771538 0.000000 13 H 1.770312 1.765972 0.000000 14 C 3.229726 3.363629 4.057016 0.000000 15 H 3.141728 3.796290 4.319331 1.096743 0.000000 16 H 4.282374 4.321197 4.942273 1.096441 1.767503 17 H 3.382203 3.159342 4.297959 1.095033 1.766544 18 C 3.385873 4.053939 3.303437 3.049591 3.140480 19 C 4.663585 5.280892 4.690758 3.455373 3.516666 20 C 5.691099 6.494690 5.668793 4.771403 4.664652 21 C 5.735348 6.729905 5.595587 5.583650 5.368284 22 C 4.763477 5.832051 4.505194 5.352268 5.136427 23 C 3.477028 4.443260 3.194443 4.218448 4.120337 24 H 2.910586 3.919344 2.438068 4.499579 4.412051 25 H 5.214791 6.366658 4.875931 6.271711 6.001476 26 H 6.736476 7.786439 6.587898 6.620817 6.352562 27 H 6.669969 7.423064 6.699550 5.371683 5.270564 28 H 5.080164 5.475481 5.207435 3.122367 3.347269 29 C 5.925259 4.354568 5.697977 4.893461 5.890809 30 H 5.787531 4.206209 5.747161 5.077832 5.963979 31 H 6.775319 5.306703 6.657783 5.289708 6.296343 32 H 6.399800 4.723474 5.883252 5.696504 6.710818 33 H 4.502117 3.397139 4.681767 2.728312 3.748601 34 H 5.314848 3.862589 4.386178 4.810984 5.823223 16 17 18 19 20 16 H 0.000000 17 H 1.769445 0.000000 18 C 3.352931 4.019145 0.000000 19 C 3.318811 4.528559 1.408616 0.000000 20 C 4.598962 5.859932 2.448161 1.395327 0.000000 21 C 5.633831 6.642768 2.832034 2.417386 1.396380 22 C 5.663039 6.320505 2.447013 2.782252 2.412448 23 C 4.678516 5.108011 1.406654 2.402673 2.783854 24 H 5.156197 5.225486 2.163487 3.396407 3.871215 25 H 6.668528 7.189525 3.426600 3.869571 3.399847 26 H 6.623362 7.689230 3.919119 3.403805 2.158323 27 H 5.000558 6.457036 3.428258 2.155096 1.087341 28 H 2.662023 4.158913 2.167260 1.088825 2.140583 29 C 5.064661 4.233222 6.657744 7.256222 8.621875 30 H 5.410183 4.250654 7.058665 7.771314 9.156229 31 H 5.262534 4.614549 7.257184 7.682966 9.039214 32 H 5.886837 5.135914 7.071175 7.719881 9.043546 33 H 2.883723 2.143564 4.887569 5.383627 6.775277 34 H 5.003636 4.699341 5.223017 5.887635 7.106459 21 22 23 24 25 21 C 0.000000 22 C 1.395196 0.000000 23 C 2.418509 1.396851 0.000000 24 H 3.394477 2.142582 1.087564 0.000000 25 H 2.156170 1.087340 2.155743 2.460128 0.000000 26 H 1.087085 2.157661 3.405157 4.290541 2.487289 27 H 2.157237 3.399660 3.871176 4.958553 4.301030 28 H 3.393921 3.870842 3.397862 4.310348 4.958175 29 C 9.394278 8.961142 7.652904 7.549126 9.758795 30 H 9.864474 9.335322 7.979104 7.770262 10.085344 31 H 9.931551 9.627135 8.362401 8.363731 10.486342 32 H 9.744199 9.259901 7.969206 7.807480 10.004610 33 H 7.625501 7.301674 6.028947 6.092742 8.183245 34 H 7.702467 7.224129 6.026306 5.937898 7.949342 26 27 28 29 30 26 H 0.000000 27 H 2.487850 0.000000 28 H 4.289293 2.457778 0.000000 29 C 10.458239 9.198089 6.810689 0.000000 30 H 10.945091 9.788619 7.383255 1.098680 0.000000 31 H 10.979165 9.508113 7.099337 1.099037 1.760615 32 H 10.791834 9.645598 7.344693 1.095617 1.774727 33 H 8.692512 7.332118 4.890423 2.205095 2.567623 34 H 8.711521 7.758137 5.683247 2.679921 3.473613 31 32 33 34 31 H 0.000000 32 H 1.774035 0.000000 33 H 2.582955 3.106099 0.000000 34 H 3.428240 2.362605 3.044768 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2610583 0.3033659 0.2991185 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6993602719 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000836 -0.000413 -0.000711 Rot= 1.000000 0.000068 0.000014 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937136051 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004640356 0.006768519 -0.006214100 2 6 0.003688734 -0.006501322 0.007120623 3 6 0.001779189 -0.002378559 -0.000451600 4 1 -0.000572911 0.001757262 0.000112242 5 6 0.000149140 0.000087907 0.000086828 6 1 -0.000027314 0.000004081 0.000000410 7 1 0.000018261 -0.000033338 0.000011066 8 1 -0.000001729 0.000003328 0.000022713 9 14 -0.000065053 0.000171135 0.000002158 10 6 -0.000021758 -0.000013914 -0.000045592 11 1 0.000085196 -0.000070669 0.000110647 12 1 -0.000063456 0.000143593 0.000022223 13 1 -0.000041686 -0.000080020 -0.000124156 14 6 0.000005044 0.000015143 0.000003751 15 1 0.000091598 0.000016183 -0.000009114 16 1 -0.000041338 -0.000037951 -0.000054816 17 1 -0.000028304 0.000051473 0.000064863 18 6 0.000147265 -0.000465249 -0.000136149 19 6 -0.000016575 0.000035305 0.000018773 20 6 -0.000019940 0.000047558 0.000021521 21 6 -0.000013576 0.000024282 0.000011162 22 6 -0.000012526 0.000036385 0.000011497 23 6 -0.000101005 0.000296483 0.000101327 24 1 0.000019919 -0.000066337 -0.000023350 25 1 0.000002831 -0.000016179 -0.000003994 26 1 -0.000007747 0.000016595 0.000008818 27 1 0.000009253 -0.000029956 -0.000008112 28 1 0.000005976 -0.000017181 -0.000003632 29 6 -0.000497526 0.000330143 -0.000405760 30 1 -0.000028741 -0.000071192 -0.000038190 31 1 -0.000086277 0.000028567 0.000010000 32 1 0.000072187 0.000005518 -0.000014286 33 1 -0.000218006 0.000345039 -0.000228296 34 1 0.000431227 -0.000402633 0.000020524 ------------------------------------------------------------------- Cartesian Forces: Max 0.007120623 RMS 0.001490677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011296939 RMS 0.000876088 Search for a local minimum. Step number 47 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00854543 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01130 0.00000 0.05000 0.05000 2.56061 R2 2.84022 0.00060 0.00000 0.00266 0.00266 2.84288 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86945 0.00065 0.00000 0.00286 0.00286 2.87231 R5 2.06724 0.00033 0.00000 0.00147 0.00147 2.06870 R6 2.08497 -0.00001 0.00000 -0.00005 -0.00005 2.08492 R7 2.92646 0.00004 0.00000 0.00017 0.00017 2.92663 R8 3.63914 0.00003 0.00000 0.00011 0.00011 3.63925 R9 2.07482 -0.00001 0.00000 -0.00005 -0.00005 2.07477 R10 2.06792 0.00002 0.00000 0.00008 0.00008 2.06800 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57648 0.00002 0.00000 0.00008 0.00008 3.57656 R13 3.58810 0.00004 0.00000 0.00016 0.00016 3.58827 R14 3.58792 0.00000 0.00000 0.00001 0.00001 3.58793 R15 2.07170 0.00000 0.00000 -0.00001 -0.00001 2.07170 R16 2.07110 0.00001 0.00000 0.00005 0.00005 2.07115 R17 2.07099 -0.00001 0.00000 -0.00002 -0.00002 2.07097 R18 2.07254 0.00000 0.00000 0.00002 0.00002 2.07256 R19 2.07197 0.00000 0.00000 -0.00001 -0.00001 2.07196 R20 2.06931 0.00000 0.00000 -0.00001 -0.00001 2.06930 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65819 -0.00001 0.00000 -0.00003 -0.00003 2.65816 R23 2.63679 0.00000 0.00000 -0.00001 -0.00001 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63878 0.00000 0.00000 -0.00001 -0.00001 2.63876 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63654 -0.00001 0.00000 -0.00002 -0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00000 0.00000 -0.00001 -0.00001 2.63965 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07621 -0.00001 0.00000 -0.00002 -0.00002 2.07618 R33 2.07688 -0.00002 0.00000 -0.00008 -0.00008 2.07680 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17042 0.00048 0.00000 0.00213 0.00213 2.17254 A2 2.09324 0.00015 0.00000 0.00065 0.00065 2.09389 A3 2.01903 -0.00063 0.00000 -0.00277 -0.00277 2.01626 A4 2.25190 0.00028 0.00000 0.00124 0.00124 2.25314 A5 2.03533 0.00030 0.00000 0.00131 0.00131 2.03664 A6 1.99592 -0.00058 0.00000 -0.00254 -0.00254 1.99338 A7 1.88897 -0.00004 0.00000 -0.00022 -0.00022 1.88875 A8 1.90767 0.00025 0.00000 0.00036 0.00036 1.90802 A9 2.03652 -0.00005 0.00000 0.00043 0.00043 2.03695 A10 1.84981 0.00051 0.00000 0.00013 0.00013 1.84995 A11 1.85746 -0.00051 0.00000 -0.00031 -0.00031 1.85715 A12 1.91379 -0.00012 0.00000 -0.00043 -0.00043 1.91336 A13 1.93257 -0.00001 0.00000 -0.00006 -0.00006 1.93251 A14 1.95276 0.00005 0.00000 0.00023 0.00023 1.95300 A15 1.94433 -0.00001 0.00000 -0.00003 -0.00003 1.94430 A16 1.87934 -0.00001 0.00000 -0.00005 -0.00005 1.87929 A17 1.86968 0.00000 0.00000 0.00000 0.00000 1.86968 A18 1.88168 -0.00002 0.00000 -0.00011 -0.00011 1.88157 A19 1.91651 0.00003 0.00000 0.00015 0.00015 1.91666 A20 1.97838 0.00002 0.00000 0.00008 0.00008 1.97846 A21 1.87209 -0.00002 0.00000 -0.00007 -0.00007 1.87202 A22 1.90662 0.00001 0.00000 0.00003 0.00003 1.90665 A23 1.92435 0.00000 0.00000 -0.00001 -0.00001 1.92434 A24 1.86488 -0.00004 0.00000 -0.00018 -0.00018 1.86470 A25 1.94226 0.00000 0.00000 0.00001 0.00001 1.94227 A26 1.91938 0.00004 0.00000 0.00017 0.00017 1.91955 A27 1.96361 -0.00002 0.00000 -0.00009 -0.00009 1.96352 A28 1.88177 -0.00002 0.00000 -0.00008 -0.00008 1.88170 A29 1.87995 0.00000 0.00000 0.00000 0.00000 1.87995 A30 1.87364 -0.00001 0.00000 -0.00003 -0.00003 1.87362 A31 1.90973 0.00000 0.00000 0.00002 0.00002 1.90975 A32 1.96023 -0.00002 0.00000 -0.00010 -0.00010 1.96013 A33 1.96130 0.00004 0.00000 0.00020 0.00020 1.96150 A34 1.87441 0.00000 0.00000 -0.00002 -0.00002 1.87440 A35 1.87468 -0.00001 0.00000 -0.00006 -0.00006 1.87462 A36 1.87954 -0.00001 0.00000 -0.00005 -0.00005 1.87949 A37 2.10135 0.00001 0.00000 0.00003 0.00003 2.10138 A38 2.13662 0.00000 0.00000 -0.00002 -0.00002 2.13661 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09196 0.00000 0.00000 0.00000 0.00000 2.09197 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 -0.00001 -0.00001 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09039 0.00000 0.00000 -0.00001 -0.00001 2.09039 A54 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 A55 1.94467 0.00010 0.00000 0.00045 0.00045 1.94513 A56 1.94442 0.00008 0.00000 0.00034 0.00034 1.94476 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88418 -0.00001 0.00000 -0.00006 -0.00006 1.88412 A60 1.88266 0.00000 0.00000 -0.00002 -0.00002 1.88265 D1 3.12283 -0.00040 0.00000 -0.00019 -0.00019 3.12264 D2 -0.02863 0.00040 0.00000 0.00021 0.00021 -0.02842 D3 0.01684 -0.00042 0.00000 -0.00031 -0.00031 0.01654 D4 -3.13462 0.00037 0.00000 0.00009 0.00009 -3.13453 D5 2.16245 -0.00009 0.00000 -0.00040 -0.00040 2.16205 D6 -2.04817 -0.00006 0.00000 -0.00027 -0.00027 -2.04844 D7 0.05608 -0.00008 0.00000 -0.00035 -0.00035 0.05574 D8 -1.01338 -0.00005 0.00000 -0.00023 -0.00023 -1.01361 D9 1.05918 -0.00002 0.00000 -0.00010 -0.00010 1.05908 D10 -3.11975 -0.00004 0.00000 -0.00018 -0.00018 -3.11992 D11 -1.39626 0.00137 0.00000 0.00000 0.00000 -1.39626 D12 2.87983 0.00066 0.00000 -0.00023 -0.00023 2.87961 D13 0.69664 0.00064 0.00000 -0.00029 -0.00029 0.69636 D14 1.75502 0.00059 0.00000 -0.00041 -0.00041 1.75461 D15 -0.25207 -0.00012 0.00000 -0.00064 -0.00064 -0.25270 D16 -2.43526 -0.00014 0.00000 -0.00070 -0.00070 -2.43595 D17 0.97006 0.00008 0.00000 -0.00026 -0.00026 0.96980 D18 3.06668 0.00010 0.00000 -0.00021 -0.00021 3.06646 D19 -1.10878 0.00010 0.00000 -0.00021 -0.00021 -1.10898 D20 -1.06205 -0.00026 0.00000 -0.00025 -0.00025 -1.06231 D21 1.03456 -0.00025 0.00000 -0.00021 -0.00021 1.03436 D22 -3.14089 -0.00025 0.00000 -0.00020 -0.00020 -3.14109 D23 -3.06038 0.00012 0.00000 0.00025 0.00025 -3.06014 D24 -0.96377 0.00013 0.00000 0.00030 0.00030 -0.96347 D25 1.14397 0.00013 0.00000 0.00030 0.00030 1.14427 D26 1.05083 0.00019 0.00000 0.00005 0.00005 1.05088 D27 -1.08688 0.00014 0.00000 -0.00015 -0.00015 -1.08703 D28 -3.14108 0.00019 0.00000 0.00008 0.00008 -3.14100 D29 -3.12269 -0.00029 0.00000 -0.00019 -0.00019 -3.12288 D30 1.02278 -0.00034 0.00000 -0.00039 -0.00039 1.02239 D31 -1.03141 -0.00028 0.00000 -0.00016 -0.00016 -1.03158 D32 -1.12927 -0.00002 0.00000 -0.00041 -0.00041 -1.12967 D33 3.01621 -0.00006 0.00000 -0.00061 -0.00061 3.01560 D34 0.96201 -0.00001 0.00000 -0.00038 -0.00038 0.96163 D35 -3.06077 -0.00012 0.00000 -0.00054 -0.00054 -3.06131 D36 -0.97677 -0.00012 0.00000 -0.00052 -0.00052 -0.97729 D37 1.11079 -0.00011 0.00000 -0.00049 -0.00049 1.11029 D38 -0.88108 -0.00007 0.00000 -0.00032 -0.00032 -0.88140 D39 1.20292 -0.00007 0.00000 -0.00030 -0.00030 1.20263 D40 -2.99270 -0.00006 0.00000 -0.00027 -0.00027 -2.99298 D41 1.16330 -0.00012 0.00000 -0.00054 -0.00054 1.16276 D42 -3.03589 -0.00012 0.00000 -0.00051 -0.00051 -3.03640 D43 -0.94833 -0.00011 0.00000 -0.00049 -0.00049 -0.94882 D44 -2.92756 0.00010 0.00000 0.00043 0.00043 -2.92713 D45 -0.84772 0.00008 0.00000 0.00036 0.00036 -0.84736 D46 1.27477 0.00008 0.00000 0.00037 0.00037 1.27513 D47 1.21243 0.00004 0.00000 0.00016 0.00016 1.21260 D48 -2.99091 0.00002 0.00000 0.00009 0.00009 -2.99082 D49 -0.86842 0.00002 0.00000 0.00010 0.00010 -0.86832 D50 -0.86917 0.00006 0.00000 0.00027 0.00027 -0.86890 D51 1.21067 0.00004 0.00000 0.00020 0.00020 1.21087 D52 -2.95003 0.00005 0.00000 0.00021 0.00021 -2.94982 D53 1.25341 -0.00002 0.00000 -0.00007 -0.00007 1.25334 D54 -1.87255 -0.00017 0.00000 -0.00076 -0.00076 -1.87331 D55 -2.94352 0.00001 0.00000 0.00005 0.00005 -2.94346 D56 0.21371 -0.00014 0.00000 -0.00063 -0.00063 0.21308 D57 -0.87343 -0.00001 0.00000 -0.00003 -0.00003 -0.87345 D58 2.28380 -0.00016 0.00000 -0.00071 -0.00071 2.28309 D59 -3.12456 -0.00013 0.00000 -0.00059 -0.00059 -3.12515 D60 0.01976 -0.00012 0.00000 -0.00053 -0.00053 0.01923 D61 0.00221 0.00001 0.00000 0.00005 0.00005 0.00226 D62 -3.13666 0.00003 0.00000 0.00012 0.00012 -3.13654 D63 3.12625 0.00014 0.00000 0.00062 0.00062 3.12686 D64 -0.02053 0.00014 0.00000 0.00063 0.00063 -0.01990 D65 -0.00019 -0.00001 0.00000 -0.00004 -0.00004 -0.00024 D66 3.13621 -0.00001 0.00000 -0.00003 -0.00003 3.13618 D67 -0.00179 -0.00001 0.00000 -0.00006 -0.00006 -0.00185 D68 -3.14088 -0.00001 0.00000 -0.00006 -0.00006 -3.14094 D69 3.13712 -0.00003 0.00000 -0.00013 -0.00013 3.13699 D70 -0.00197 -0.00003 0.00000 -0.00012 -0.00012 -0.00210 D71 -0.00071 0.00001 0.00000 0.00006 0.00006 -0.00065 D72 -3.14065 0.00001 0.00000 0.00005 0.00005 -3.14060 D73 3.13838 0.00001 0.00000 0.00005 0.00005 3.13844 D74 -0.00156 0.00001 0.00000 0.00004 0.00004 -0.00152 D75 0.00268 -0.00001 0.00000 -0.00005 -0.00005 0.00263 D76 -3.13799 -0.00001 0.00000 -0.00004 -0.00004 -3.13803 D77 -3.14056 -0.00001 0.00000 -0.00004 -0.00004 -3.14060 D78 0.00196 -0.00001 0.00000 -0.00003 -0.00003 0.00193 D79 -0.00224 0.00001 0.00000 0.00004 0.00004 -0.00220 D80 -3.13870 0.00001 0.00000 0.00003 0.00003 -3.13868 D81 3.13843 0.00001 0.00000 0.00003 0.00003 3.13846 D82 0.00197 0.00000 0.00000 0.00002 0.00002 0.00198 Item Value Threshold Converged? Maximum Force 0.011297 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.029894 0.001800 NO RMS Displacement 0.008552 0.001200 NO Predicted change in Energy=-4.145274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351729 0.691663 0.303531 2 6 0 0.448819 -0.185128 0.956542 3 6 0 1.522555 0.088778 1.996900 4 1 0 2.436595 0.414340 1.471737 5 6 0 1.890505 -1.233686 2.713976 6 1 0 2.195950 -1.997797 1.987159 7 1 0 2.715026 -1.098995 3.420797 8 1 0 1.035510 -1.639357 3.269184 9 14 0 1.133677 1.447480 3.305117 10 6 0 -0.408886 0.966504 4.290622 11 1 0 -0.699754 1.761273 4.987470 12 1 0 -1.249800 0.793644 3.609290 13 1 0 -0.265675 0.048877 4.872404 14 6 0 0.880855 3.170623 2.548539 15 1 0 0.883333 3.923146 3.346390 16 1 0 1.677883 3.436953 1.844276 17 1 0 -0.073711 3.257649 2.019092 18 6 0 2.638422 1.567791 4.456700 19 6 0 3.842093 2.138979 3.999443 20 6 0 4.969570 2.222955 4.817166 21 6 0 4.920847 1.735658 6.124847 22 6 0 3.740339 1.167502 6.604573 23 6 0 2.617342 1.085567 5.777929 24 1 0 1.708188 0.640873 6.176028 25 1 0 3.692555 0.788573 7.622629 26 1 0 5.796896 1.800124 6.765265 27 1 0 5.884593 2.669974 4.436092 28 1 0 3.905552 2.530385 2.985386 29 6 0 -1.372203 0.304840 -0.731934 30 1 0 -2.374022 0.667476 -0.463744 31 1 0 -1.135084 0.741684 -1.712101 32 1 0 -1.427951 -0.782606 -0.853172 33 1 0 -0.256699 1.760255 0.492610 34 1 0 0.312286 -1.245371 0.720669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596904 1.519960 0.000000 4 H 3.035846 2.139168 1.103293 0.000000 5 C 3.813768 2.503299 1.548708 2.134798 0.000000 6 H 4.069210 2.720368 2.192567 2.478300 1.097919 7 H 4.725335 3.470360 2.204604 2.483253 1.094337 8 H 4.019102 2.794154 2.200539 3.067821 1.097197 9 Si 3.433250 2.941129 1.925806 2.475127 2.847962 10 C 3.996961 3.630152 3.124425 4.043236 3.551597 11 H 4.817102 4.621264 4.084044 4.900132 4.565961 12 H 3.427094 3.298541 3.283686 4.278144 3.843588 13 H 4.614669 3.987384 3.386426 4.358940 3.309515 14 C 3.564346 3.739275 3.195912 3.343191 4.521581 15 H 4.607260 4.772640 4.114864 4.270675 5.292189 16 H 3.745642 3.926594 3.355249 3.138569 4.755676 17 H 3.099149 3.640709 3.548282 3.832185 4.951070 18 C 5.192052 4.485330 3.079489 3.206429 3.383007 19 C 5.774308 5.116153 3.686971 3.367358 4.103168 20 C 7.143807 6.414083 4.938676 4.569348 5.084526 21 C 7.923238 7.099283 5.594689 5.437722 5.443713 22 C 7.528251 6.675624 5.226171 5.349113 4.931970 23 C 6.240158 5.437180 4.060583 4.361939 3.910887 24 H 6.223508 5.432432 4.219524 4.765737 3.941195 25 H 8.362704 7.477074 6.070210 6.288956 5.606406 26 H 8.988230 8.141524 6.628424 6.421329 6.393499 27 H 7.738442 7.057373 5.624909 5.075823 5.844397 28 H 5.357022 4.841407 3.552073 2.987744 4.278119 29 C 1.504390 2.531234 3.984074 4.401716 4.988650 30 H 2.163091 3.273008 4.644672 5.191551 5.647877 31 H 2.163082 3.238733 4.609341 4.795922 5.713707 32 H 2.160946 2.674755 4.193770 4.666112 4.892869 33 H 1.089344 2.120733 2.867485 3.166072 4.302167 34 H 2.089743 1.094711 2.207594 2.798470 2.542477 6 7 8 9 10 6 H 0.000000 7 H 1.769916 0.000000 8 H 1.765981 1.770806 0.000000 9 Si 3.838668 2.999764 3.088607 0.000000 10 C 4.569266 3.844698 3.149623 1.892633 0.000000 11 H 5.614052 4.721899 4.186638 2.508038 1.096294 12 H 4.721932 4.397438 3.355265 2.490178 1.096007 13 H 4.309653 3.508468 2.667120 2.524018 1.095910 14 C 5.362573 4.728071 4.866123 1.898828 3.091347 15 H 6.215146 5.346264 5.565120 2.488634 3.362014 16 H 5.461256 4.912831 5.311490 2.527492 4.054914 17 H 5.724691 5.359308 5.174338 2.527520 3.243692 18 C 4.359797 2.861942 3.776946 1.898651 3.110500 19 C 4.885897 3.477008 4.762984 2.880239 4.419310 20 C 5.789356 4.250666 5.726302 4.195441 5.548306 21 C 6.203564 4.495863 5.885693 4.730389 5.688763 22 C 5.807303 4.040384 5.130242 4.214200 4.755085 23 C 4.904553 3.215265 4.027556 2.906380 3.374065 24 H 4.974648 3.410596 3.755222 3.036908 2.853558 25 H 6.462369 4.708914 5.648648 5.061910 5.287319 26 H 7.086700 5.393355 6.835453 5.817439 6.732794 27 H 6.433618 5.028132 6.591329 5.034362 6.521568 28 H 4.942026 3.844390 5.069954 2.993025 4.771136 29 C 5.042551 5.993445 5.058254 4.887008 5.156729 30 H 5.830544 6.641423 5.557079 5.207367 5.153171 31 H 5.681995 6.675185 5.932456 5.551387 6.050669 32 H 4.762019 5.960803 4.878163 5.369040 5.527793 33 H 4.729918 5.057742 4.575645 3.152962 3.883053 34 H 2.391303 3.617358 2.678284 3.821715 4.261109 11 12 13 14 15 11 H 0.000000 12 H 1.771507 0.000000 13 H 1.770301 1.765966 0.000000 14 C 3.230012 3.363765 4.057114 0.000000 15 H 3.142134 3.796467 4.319595 1.096751 0.000000 16 H 4.282608 4.321306 4.942270 1.096436 1.767495 17 H 3.382653 3.159627 4.298192 1.095027 1.766505 18 C 3.385642 4.054094 3.303587 3.049457 3.140195 19 C 4.663393 5.281053 4.690879 3.455190 3.516247 20 C 5.690641 6.494802 5.668990 4.770989 4.663815 21 C 5.734583 6.729955 5.595878 5.583067 5.367164 22 C 4.762563 5.832064 4.505539 5.351687 5.135350 23 C 3.476281 4.443310 3.194760 4.218033 4.119591 24 H 2.909665 3.919334 2.438449 4.499199 4.411412 25 H 5.213692 6.366615 4.876318 6.271061 6.000292 26 H 6.735617 7.786470 6.588214 6.620159 6.351302 27 H 6.669587 7.423192 6.699725 5.371303 5.269772 28 H 5.080228 5.475690 5.207480 3.122424 3.347225 29 C 5.940116 4.370371 5.718263 4.904130 5.900196 30 H 5.806488 4.227221 5.770811 5.092526 5.977196 31 H 6.790680 5.322882 6.677691 5.302529 6.307459 32 H 6.412075 4.736019 5.901226 5.703530 6.717326 33 H 4.516644 3.410907 4.702286 2.740440 3.757902 34 H 5.316929 3.865466 4.387029 4.813044 5.825297 16 17 18 19 20 16 H 0.000000 17 H 1.769404 0.000000 18 C 3.352784 4.019106 0.000000 19 C 3.318627 4.528436 1.408604 0.000000 20 C 4.598595 5.859564 2.448148 1.395323 0.000000 21 C 5.633339 6.642235 2.832024 2.417379 1.396374 22 C 5.662558 6.319994 2.447001 2.782234 2.412429 23 C 4.678165 5.107697 1.406639 2.402646 2.783827 24 H 5.155876 5.225208 2.163470 3.396380 3.871188 25 H 6.667997 7.188931 3.426585 3.869553 3.399829 26 H 6.622810 7.688600 3.919109 3.403799 2.158319 27 H 5.000218 6.456674 3.428245 2.155093 1.087342 28 H 2.662049 4.158987 2.167249 1.088824 2.140576 29 C 5.074447 4.239494 6.678479 7.275911 8.642324 30 H 5.423550 4.262030 7.081379 7.792653 9.178010 31 H 5.274948 4.623678 7.278455 7.703666 9.060480 32 H 5.892971 5.138826 7.089040 7.736724 9.061700 33 H 2.894983 2.146117 4.912512 5.407533 6.799248 34 H 5.005148 4.702349 5.223286 5.887591 7.106396 21 22 23 24 25 21 C 0.000000 22 C 1.395184 0.000000 23 C 2.418492 1.396845 0.000000 24 H 3.394459 2.142574 1.087564 0.000000 25 H 2.156159 1.087340 2.155738 2.460118 0.000000 26 H 1.087085 2.157652 3.405142 4.290524 2.487280 27 H 2.157231 3.399641 3.871150 4.958527 4.301014 28 H 3.393910 3.870822 3.397835 4.310320 4.958155 29 C 9.416218 8.983686 7.674916 7.571108 9.781846 30 H 9.887651 9.359302 8.002937 7.794339 10.109770 31 H 9.953896 9.649774 8.384481 8.385520 10.509305 32 H 9.764304 9.280738 7.989116 7.827600 10.026335 33 H 7.650469 7.326921 6.053918 6.116784 8.208407 34 H 7.702630 7.224530 6.026810 5.938637 7.949856 26 27 28 29 30 26 H 0.000000 27 H 2.487845 0.000000 28 H 4.289283 2.457771 0.000000 29 C 10.480451 9.217562 6.828339 0.000000 30 H 10.968380 9.809338 7.402701 1.098668 0.000000 31 H 11.001745 9.528613 7.118557 1.098993 1.760361 32 H 10.812469 9.662812 7.359123 1.095603 1.774667 33 H 8.717443 7.354870 4.912369 2.205015 2.567457 34 H 8.711667 7.757893 5.683031 2.711220 3.504008 31 32 33 34 31 H 0.000000 32 H 1.773976 0.000000 33 H 2.582595 3.106301 0.000000 34 H 3.458560 2.391558 3.067499 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603397 0.3023937 0.2981482 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6009776820 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000756 0.000116 0.000770 Rot= 1.000000 -0.000051 -0.000010 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936915514 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011364252 -0.011103883 0.006998188 2 6 -0.012324985 0.011489330 -0.006077830 3 6 0.000733508 -0.001915928 -0.001345964 4 1 -0.000556010 0.001800039 0.000083180 5 6 -0.000081294 -0.000030676 -0.000082993 6 1 -0.000007373 -0.000026513 -0.000009234 7 1 -0.000001238 0.000051540 -0.000054913 8 1 0.000022202 0.000027304 0.000005694 9 14 -0.000273662 0.000309244 -0.000055710 10 6 -0.000031368 -0.000030617 -0.000064219 11 1 0.000104822 -0.000064305 0.000119153 12 1 -0.000003760 0.000141986 -0.000001142 13 1 -0.000044535 -0.000088206 -0.000104000 14 6 0.000028313 -0.000030463 -0.000029977 15 1 0.000095498 -0.000002366 -0.000006108 16 1 -0.000035883 -0.000030498 -0.000057151 17 1 -0.000037493 -0.000011144 0.000051228 18 6 0.000141296 -0.000455472 -0.000138544 19 6 -0.000005960 0.000031448 0.000008158 20 6 -0.000014651 0.000050426 0.000016364 21 6 -0.000003753 0.000022756 0.000011559 22 6 -0.000014999 0.000033458 0.000019645 23 6 -0.000107227 0.000278085 0.000111146 24 1 0.000019474 -0.000065037 -0.000023329 25 1 0.000001889 -0.000014671 -0.000003710 26 1 -0.000007452 0.000015974 0.000008041 27 1 0.000007943 -0.000027438 -0.000007389 28 1 0.000006534 -0.000017883 -0.000006017 29 6 0.000799562 -0.000567432 0.000747504 30 1 0.000023332 -0.000012605 0.000139165 31 1 0.000067010 0.000088437 0.000017722 32 1 -0.000006125 0.000002276 -0.000094393 33 1 0.000460956 -0.000577090 0.000302684 34 1 -0.000318823 0.000729923 -0.000476808 ------------------------------------------------------------------- Cartesian Forces: Max 0.012324985 RMS 0.002496191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019296371 RMS 0.001476771 Search for a local minimum. Step number 48 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00844244 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01930 0.00000 -0.05000 -0.05000 2.51061 R2 2.84288 -0.00103 0.00000 -0.00267 -0.00267 2.84022 R3 2.05856 -0.00047 0.00000 -0.00123 -0.00123 2.05733 R4 2.87231 -0.00112 0.00000 -0.00289 -0.00289 2.86941 R5 2.06870 -0.00056 0.00000 -0.00146 -0.00146 2.06724 R6 2.08492 0.00003 0.00000 0.00008 0.00008 2.08500 R7 2.92663 -0.00010 0.00000 -0.00025 -0.00025 2.92638 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63913 R9 2.07477 0.00002 0.00000 0.00006 0.00006 2.07482 R10 2.06800 -0.00003 0.00000 -0.00008 -0.00008 2.06792 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57656 -0.00004 0.00000 -0.00010 -0.00010 3.57646 R13 3.58827 -0.00006 0.00000 -0.00014 -0.00014 3.58812 R14 3.58793 0.00001 0.00000 0.00002 0.00002 3.58795 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07170 R16 2.07115 -0.00002 0.00000 -0.00005 -0.00005 2.07110 R17 2.07097 0.00001 0.00000 0.00003 0.00003 2.07100 R18 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R19 2.07196 0.00000 0.00000 0.00001 0.00001 2.07198 R20 2.06930 0.00001 0.00000 0.00002 0.00002 2.06932 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65816 0.00001 0.00000 0.00003 0.00003 2.65819 R23 2.63678 0.00000 0.00000 0.00000 0.00000 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63876 0.00000 0.00000 0.00001 0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 0.00001 0.00000 0.00002 0.00002 2.63654 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63965 0.00001 0.00000 0.00001 0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07618 0.00001 0.00000 0.00003 0.00003 2.07621 R33 2.07680 0.00003 0.00000 0.00008 0.00008 2.07688 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17254 -0.00082 0.00000 -0.00212 -0.00212 2.17042 A2 2.09389 -0.00025 0.00000 -0.00064 -0.00064 2.09324 A3 2.01626 0.00107 0.00000 0.00276 0.00276 2.01902 A4 2.25314 -0.00047 0.00000 -0.00122 -0.00122 2.25191 A5 2.03664 -0.00050 0.00000 -0.00130 -0.00130 2.03533 A6 1.99338 0.00097 0.00000 0.00252 0.00252 1.99590 A7 1.88875 0.00006 0.00000 0.00014 0.00014 1.88889 A8 1.90802 0.00009 0.00000 -0.00020 -0.00020 1.90783 A9 2.03695 -0.00026 0.00000 -0.00030 -0.00030 2.03665 A10 1.84995 0.00049 0.00000 0.00005 0.00005 1.84999 A11 1.85715 -0.00054 0.00000 -0.00027 -0.00027 1.85687 A12 1.91336 0.00021 0.00000 0.00060 0.00060 1.91396 A13 1.93251 0.00004 0.00000 0.00009 0.00009 1.93260 A14 1.95300 -0.00010 0.00000 -0.00025 -0.00025 1.95275 A15 1.94430 0.00000 0.00000 0.00001 0.00001 1.94431 A16 1.87929 0.00002 0.00000 0.00006 0.00006 1.87935 A17 1.86968 0.00000 0.00000 -0.00001 -0.00001 1.86968 A18 1.88157 0.00004 0.00000 0.00010 0.00010 1.88167 A19 1.91666 0.00005 0.00000 0.00013 0.00013 1.91678 A20 1.97846 -0.00007 0.00000 -0.00019 -0.00019 1.97827 A21 1.87202 0.00000 0.00000 0.00001 0.00001 1.87203 A22 1.90665 0.00004 0.00000 0.00012 0.00012 1.90676 A23 1.92434 -0.00003 0.00000 -0.00007 -0.00007 1.92427 A24 1.86470 0.00000 0.00000 0.00000 0.00000 1.86470 A25 1.94227 -0.00001 0.00000 -0.00002 -0.00002 1.94225 A26 1.91955 -0.00004 0.00000 -0.00009 -0.00009 1.91945 A27 1.96352 0.00001 0.00000 0.00002 0.00002 1.96354 A28 1.88170 0.00003 0.00000 0.00007 0.00007 1.88177 A29 1.87995 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87362 0.00002 0.00000 0.00004 0.00004 1.87366 A31 1.90975 0.00000 0.00000 -0.00001 -0.00001 1.90974 A32 1.96013 0.00000 0.00000 0.00000 0.00000 1.96013 A33 1.96150 -0.00004 0.00000 -0.00010 -0.00010 1.96140 A34 1.87440 0.00000 0.00000 0.00000 0.00000 1.87439 A35 1.87462 0.00003 0.00000 0.00008 0.00008 1.87470 A36 1.87949 0.00001 0.00000 0.00003 0.00003 1.87952 A37 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A38 2.13661 0.00000 0.00000 0.00000 0.00000 2.13661 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09039 0.00000 0.00000 0.00000 0.00000 2.09039 A54 2.07080 0.00000 0.00000 0.00001 0.00001 2.07080 A55 1.94513 -0.00017 0.00000 -0.00045 -0.00045 1.94467 A56 1.94476 -0.00013 0.00000 -0.00034 -0.00034 1.94442 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88412 0.00002 0.00000 0.00005 0.00005 1.88418 A60 1.88265 0.00001 0.00000 0.00002 0.00002 1.88267 D1 3.12264 -0.00036 0.00000 -0.00003 -0.00003 3.12261 D2 -0.02842 0.00038 0.00000 0.00009 0.00009 -0.02834 D3 0.01654 -0.00039 0.00000 -0.00011 -0.00011 0.01643 D4 -3.13453 0.00035 0.00000 0.00001 0.00001 -3.13452 D5 2.16205 -0.00004 0.00000 -0.00010 -0.00010 2.16195 D6 -2.04844 -0.00009 0.00000 -0.00022 -0.00022 -2.04866 D7 0.05574 -0.00005 0.00000 -0.00014 -0.00014 0.05559 D8 -1.01361 -0.00003 0.00000 -0.00008 -0.00008 -1.01369 D9 1.05908 -0.00008 0.00000 -0.00021 -0.00021 1.05888 D10 -3.11992 -0.00005 0.00000 -0.00013 -0.00013 -3.12005 D11 -1.39626 0.00136 0.00000 0.00000 0.00000 -1.39626 D12 2.87961 0.00069 0.00000 -0.00003 -0.00003 2.87958 D13 0.69636 0.00053 0.00000 -0.00044 -0.00044 0.69592 D14 1.75461 0.00064 0.00000 -0.00010 -0.00010 1.75451 D15 -0.25270 -0.00003 0.00000 -0.00013 -0.00013 -0.25284 D16 -2.43595 -0.00020 0.00000 -0.00055 -0.00055 -2.43650 D17 0.96980 0.00016 0.00000 0.00005 0.00005 0.96985 D18 3.06646 0.00015 0.00000 0.00003 0.00003 3.06649 D19 -1.10898 0.00014 0.00000 -0.00001 -0.00001 -1.10899 D20 -1.06231 -0.00022 0.00000 -0.00005 -0.00005 -1.06235 D21 1.03436 -0.00023 0.00000 -0.00007 -0.00007 1.03429 D22 -3.14109 -0.00025 0.00000 -0.00011 -0.00011 -3.14119 D23 -3.06014 0.00005 0.00000 -0.00004 -0.00004 -3.06018 D24 -0.96347 0.00004 0.00000 -0.00006 -0.00006 -0.96353 D25 1.14427 0.00002 0.00000 -0.00010 -0.00010 1.14417 D26 1.05088 0.00018 0.00000 0.00001 0.00001 1.05089 D27 -1.08703 0.00013 0.00000 -0.00010 -0.00010 -1.08713 D28 -3.14100 0.00017 0.00000 0.00000 0.00000 -3.14100 D29 -3.12288 -0.00032 0.00000 -0.00020 -0.00020 -3.12308 D30 1.02239 -0.00036 0.00000 -0.00031 -0.00031 1.02208 D31 -1.03158 -0.00033 0.00000 -0.00021 -0.00021 -1.03179 D32 -1.12967 0.00007 0.00000 0.00000 0.00000 -1.12967 D33 3.01560 0.00003 0.00000 -0.00011 -0.00011 3.01549 D34 0.96163 0.00007 0.00000 -0.00001 -0.00001 0.96162 D35 -3.06131 -0.00008 0.00000 -0.00022 -0.00022 -3.06153 D36 -0.97729 -0.00008 0.00000 -0.00020 -0.00020 -0.97749 D37 1.11029 -0.00008 0.00000 -0.00020 -0.00020 1.11009 D38 -0.88140 -0.00012 0.00000 -0.00030 -0.00030 -0.88170 D39 1.20263 -0.00011 0.00000 -0.00028 -0.00028 1.20235 D40 -2.99298 -0.00011 0.00000 -0.00028 -0.00028 -2.99326 D41 1.16276 -0.00010 0.00000 -0.00027 -0.00027 1.16249 D42 -3.03640 -0.00010 0.00000 -0.00025 -0.00025 -3.03665 D43 -0.94882 -0.00010 0.00000 -0.00025 -0.00025 -0.94907 D44 -2.92713 0.00008 0.00000 0.00021 0.00021 -2.92692 D45 -0.84736 0.00008 0.00000 0.00020 0.00020 -0.84716 D46 1.27513 0.00007 0.00000 0.00017 0.00017 1.27531 D47 1.21260 0.00004 0.00000 0.00010 0.00010 1.21269 D48 -2.99082 0.00003 0.00000 0.00009 0.00009 -2.99073 D49 -0.86832 0.00002 0.00000 0.00006 0.00006 -0.86826 D50 -0.86890 0.00004 0.00000 0.00012 0.00012 -0.86879 D51 1.21087 0.00004 0.00000 0.00011 0.00011 1.21098 D52 -2.94982 0.00003 0.00000 0.00008 0.00008 -2.94974 D53 1.25334 -0.00005 0.00000 -0.00014 -0.00014 1.25320 D54 -1.87331 -0.00020 0.00000 -0.00051 -0.00051 -1.87382 D55 -2.94346 -0.00001 0.00000 -0.00002 -0.00002 -2.94348 D56 0.21308 -0.00015 0.00000 -0.00040 -0.00040 0.21268 D57 -0.87345 0.00003 0.00000 0.00008 0.00008 -0.87337 D58 2.28309 -0.00011 0.00000 -0.00029 -0.00029 2.28279 D59 -3.12515 -0.00013 0.00000 -0.00033 -0.00033 -3.12548 D60 0.01923 -0.00011 0.00000 -0.00030 -0.00030 0.01894 D61 0.00226 0.00001 0.00000 0.00003 0.00003 0.00229 D62 -3.13654 0.00002 0.00000 0.00006 0.00006 -3.13648 D63 3.12686 0.00013 0.00000 0.00034 0.00034 3.12721 D64 -0.01990 0.00014 0.00000 0.00035 0.00035 -0.01955 D65 -0.00024 -0.00001 0.00000 -0.00002 -0.00002 -0.00026 D66 3.13618 0.00000 0.00000 -0.00001 -0.00001 3.13617 D67 -0.00185 -0.00001 0.00000 -0.00003 -0.00003 -0.00188 D68 -3.14094 -0.00001 0.00000 -0.00003 -0.00003 -3.14097 D69 3.13699 -0.00003 0.00000 -0.00007 -0.00007 3.13692 D70 -0.00210 -0.00003 0.00000 -0.00007 -0.00007 -0.00216 D71 -0.00065 0.00001 0.00000 0.00003 0.00003 -0.00062 D72 -3.14060 0.00001 0.00000 0.00003 0.00003 -3.14058 D73 3.13844 0.00001 0.00000 0.00003 0.00003 3.13846 D74 -0.00152 0.00001 0.00000 0.00002 0.00002 -0.00150 D75 0.00263 -0.00001 0.00000 -0.00003 -0.00003 0.00261 D76 -3.13803 -0.00001 0.00000 -0.00002 -0.00002 -3.13805 D77 -3.14060 -0.00001 0.00000 -0.00002 -0.00002 -3.14062 D78 0.00193 -0.00001 0.00000 -0.00002 -0.00002 0.00191 D79 -0.00220 0.00001 0.00000 0.00002 0.00002 -0.00218 D80 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13866 D81 3.13846 0.00001 0.00000 0.00002 0.00002 3.13848 D82 0.00198 0.00000 0.00000 0.00001 0.00001 0.00199 Item Value Threshold Converged? Maximum Force 0.019296 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.030104 0.001800 NO RMS Displacement 0.008437 0.001200 NO Predicted change in Energy=-1.849811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339326 0.683718 0.316453 2 6 0 0.444874 -0.178657 0.953948 3 6 0 1.518382 0.092679 1.992977 4 1 0 2.432343 0.418657 1.467851 5 6 0 1.885854 -1.231199 2.707400 6 1 0 2.190380 -1.994294 1.979087 7 1 0 2.710885 -1.098069 3.413858 8 1 0 1.030971 -1.637265 3.262431 9 14 0 1.130923 1.449984 3.302976 10 6 0 -0.411490 0.969009 4.288615 11 1 0 -0.701307 1.763111 4.986669 12 1 0 -1.252820 0.797776 3.607428 13 1 0 -0.268762 0.050484 4.869126 14 6 0 0.879163 3.174045 2.548331 15 1 0 0.882646 3.925729 3.346955 16 1 0 1.676076 3.440455 1.843958 17 1 0 -0.075603 3.262287 2.019426 18 6 0 2.636204 1.567919 4.454123 19 6 0 3.840124 2.138748 3.997034 20 6 0 4.967859 2.221347 4.814545 21 6 0 4.919151 1.733029 6.121851 22 6 0 3.738405 1.165200 6.601411 23 6 0 2.615144 1.084636 5.774980 24 1 0 1.705811 0.640185 6.172941 25 1 0 3.690642 0.785466 7.619168 26 1 0 5.795395 1.796444 6.762108 27 1 0 5.883071 2.668092 4.433602 28 1 0 3.903562 2.530988 2.983296 29 6 0 -1.359370 0.298218 -0.717880 30 1 0 -2.360930 0.660570 -0.448286 31 1 0 -1.122655 0.736484 -1.697558 32 1 0 -1.415275 -0.789062 -0.840651 33 1 0 -0.242252 1.750926 0.508540 34 1 0 0.305800 -1.237015 0.714699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571214 1.518428 0.000000 4 H 3.012993 2.137970 1.103333 0.000000 5 C 3.786154 2.501772 1.548576 2.134750 0.000000 6 H 4.041721 2.719234 2.192539 2.478354 1.097948 7 H 4.698135 3.468613 2.204279 2.482939 1.094295 8 H 3.992927 2.792873 2.200407 3.067765 1.097167 9 Si 3.415862 2.939569 1.925747 2.474876 2.848398 10 C 3.983047 3.629118 3.124471 4.043140 3.552316 11 H 4.806978 4.620284 4.084061 4.899938 4.566657 12 H 3.417309 3.297960 3.283775 4.278078 3.844224 13 H 4.597042 3.986276 3.386429 4.358921 3.310308 14 C 3.559175 3.737817 3.195597 3.342450 4.521604 15 H 4.603020 4.771175 4.114571 4.269912 5.292387 16 H 3.740951 3.925041 3.354800 3.137620 4.755406 17 H 3.101401 3.639538 3.547944 3.831483 4.950963 18 C 5.172610 4.483712 3.079464 3.206272 3.383656 19 C 5.756004 5.114534 3.686885 3.367094 4.103518 20 C 7.124840 6.412615 4.938761 4.569342 5.085164 21 C 7.902866 7.097952 5.594960 5.437969 5.444815 22 C 7.507357 6.674364 5.226516 5.349445 4.933355 23 C 6.219738 5.435837 4.060839 4.362144 3.912160 24 H 6.203461 5.431238 4.219833 4.766004 3.942647 25 H 8.341501 7.475942 6.070642 6.289401 5.608000 26 H 8.967688 8.140260 6.628745 6.421649 6.394669 27 H 7.720549 7.055917 5.624937 5.075742 5.844826 28 H 5.341026 4.839727 3.551783 2.987139 4.278003 29 C 1.502979 2.505537 3.958845 4.378244 4.960155 30 H 2.161538 3.247014 4.618586 5.167744 5.618925 31 H 2.161626 3.213272 4.583624 4.770623 5.685645 32 H 2.160009 2.655812 4.172920 4.646712 4.866375 33 H 1.088693 2.096144 2.837811 3.138260 4.272808 34 H 2.064946 1.093939 2.207360 2.798334 2.543121 6 7 8 9 10 6 H 0.000000 7 H 1.769947 0.000000 8 H 1.765976 1.770812 0.000000 9 Si 3.839034 3.000191 3.089133 0.000000 10 C 4.569990 3.845418 3.150621 1.892580 0.000000 11 H 5.614756 4.722620 4.187642 2.507975 1.096299 12 H 4.722581 4.398028 3.356210 2.490040 1.095979 13 H 4.310548 3.509312 2.668196 2.523994 1.095926 14 C 5.362374 4.728139 4.866384 1.898752 3.091368 15 H 6.215135 5.346539 5.565613 2.488552 3.362098 16 H 5.460701 4.912597 5.311447 2.527430 4.054914 17 H 5.724329 5.359259 5.174474 2.527380 3.243634 18 C 4.360496 2.862729 3.777580 1.898662 3.110390 19 C 4.886286 3.477392 4.763324 2.880256 4.419223 20 C 5.790151 4.251397 5.726870 4.195464 5.548185 21 C 6.204968 4.497197 5.886689 4.730417 5.688605 22 C 5.809016 4.042113 5.131550 4.214230 4.754908 23 C 4.906020 3.216871 4.028803 2.906405 3.373895 24 H 4.976314 3.412365 3.756762 3.036934 2.853380 25 H 6.464392 4.710866 5.650189 5.061942 5.287132 26 H 7.088238 5.394737 6.836508 5.817467 6.732626 27 H 6.434163 5.028579 6.591709 5.034383 6.521458 28 H 4.941822 3.844205 5.069914 2.993040 4.771091 29 C 5.012980 5.965555 5.030179 4.867793 5.139399 30 H 5.801281 6.613038 5.527609 5.185382 5.131635 31 H 5.652527 6.647420 5.905445 5.531097 6.032751 32 H 4.733313 5.934773 4.851686 5.354073 5.514324 33 H 4.701794 5.027788 4.548060 3.128106 3.863806 34 H 2.392444 3.617900 2.678995 3.820991 4.260742 11 12 13 14 15 11 H 0.000000 12 H 1.771537 0.000000 13 H 1.770312 1.765983 0.000000 14 C 3.230187 3.363583 4.057149 0.000000 15 H 3.142369 3.796334 4.319753 1.096741 0.000000 16 H 4.282763 4.321112 4.942261 1.096443 1.767491 17 H 3.382834 3.159337 4.298114 1.095037 1.766559 18 C 3.385363 4.053951 3.303584 3.049406 3.140072 19 C 4.663161 5.280915 4.690877 3.455122 3.516046 20 C 5.690259 6.494654 5.669024 4.770827 4.663443 21 C 5.734030 6.729803 5.595956 5.582838 5.366690 22 C 4.761925 5.831917 4.505640 5.351466 5.134916 23 C 3.475717 4.443164 3.194832 4.217881 4.119304 24 H 2.909024 3.919207 2.438569 4.499066 4.411190 25 H 5.212971 6.366477 4.876455 6.270815 5.999825 26 H 6.735016 7.786313 6.588305 6.619897 6.350766 27 H 6.669251 7.423044 6.699747 5.371157 5.269412 28 H 5.080153 5.475567 5.207450 3.122452 3.347161 29 C 5.926283 4.355365 5.697845 4.893827 5.891380 30 H 5.788668 4.206608 5.746673 5.078924 5.965392 31 H 6.775720 5.306937 6.657407 5.289286 6.296001 32 H 6.401640 4.725448 5.883952 5.697005 6.711613 33 H 4.501612 3.396005 4.680482 2.728294 3.748568 34 H 5.316460 3.864913 4.387145 4.811279 5.823697 16 17 18 19 20 16 H 0.000000 17 H 1.769438 0.000000 18 C 3.352789 4.019021 0.000000 19 C 3.318627 4.528376 1.408615 0.000000 20 C 4.598527 5.859416 2.448160 1.395326 0.000000 21 C 5.633225 6.641995 2.832036 2.417387 1.396381 22 C 5.662451 6.319733 2.447014 2.782252 2.412447 23 C 4.678105 5.107492 1.406652 2.402669 2.783850 24 H 5.155821 5.224992 2.163483 3.396403 3.871211 25 H 6.667871 7.188627 3.426600 3.869570 3.399846 26 H 6.622671 7.688326 3.919121 3.403806 2.158324 27 H 5.000161 6.456555 3.428257 2.155094 1.087341 28 H 2.662127 4.159038 2.167262 1.088825 2.140578 29 C 5.064642 4.233982 6.657805 7.256218 8.622063 30 H 5.411059 4.252206 7.058912 7.771676 9.156668 31 H 5.261814 4.614322 7.256961 7.682701 9.039174 32 H 5.886628 5.136944 7.071384 7.719746 9.043683 33 H 2.884065 2.143539 4.887394 5.383845 6.775561 34 H 5.003160 4.700160 5.223191 5.887354 7.106603 21 22 23 24 25 21 C 0.000000 22 C 1.395195 0.000000 23 C 2.418509 1.396852 0.000000 24 H 3.394477 2.142584 1.087564 0.000000 25 H 2.156170 1.087340 2.155744 2.460129 0.000000 26 H 1.087085 2.157661 3.405157 4.290542 2.487291 27 H 2.157237 3.399658 3.871173 4.958549 4.301030 28 H 3.393919 3.870841 3.397860 4.310345 4.958174 29 C 9.394703 8.961640 7.653263 7.549549 9.759427 30 H 9.864911 9.335672 7.979360 7.770421 10.085680 31 H 9.931751 9.627388 8.362486 8.363865 10.486735 32 H 9.744862 9.260878 7.970044 7.808611 10.005902 33 H 7.625593 7.301492 6.028602 6.092137 8.182958 34 H 7.703341 7.225427 6.027402 5.939387 7.951056 26 27 28 29 30 26 H 0.000000 27 H 2.487850 0.000000 28 H 4.289289 2.457771 0.000000 29 C 10.458756 9.198207 6.810464 0.000000 30 H 10.945576 9.789103 7.383636 1.098682 0.000000 31 H 10.979475 9.508019 7.098838 1.099036 1.760616 32 H 10.792616 9.645492 7.344068 1.095617 1.774725 33 H 8.692662 7.332590 4.890878 2.205089 2.567721 34 H 8.712559 7.757967 5.682277 2.679928 3.473444 31 32 33 34 31 H 0.000000 32 H 1.774037 0.000000 33 H 2.582841 3.106097 0.000000 34 H 3.428435 2.362599 3.044774 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2611468 0.3033380 0.2991063 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6894027600 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000830 -0.000403 -0.000713 Rot= 1.000000 0.000067 0.000014 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937138984 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004656772 0.006766213 -0.006192431 2 6 0.003715005 -0.006511696 0.007091043 3 6 0.001775882 -0.002321673 -0.000448765 4 1 -0.000566684 0.001723904 0.000106062 5 6 0.000144116 0.000084660 0.000085777 6 1 -0.000026935 0.000004326 0.000000360 7 1 0.000018644 -0.000033496 0.000010739 8 1 -0.000001624 0.000003031 0.000022432 9 14 -0.000050037 0.000155235 0.000006388 10 6 -0.000023483 -0.000014449 -0.000047834 11 1 0.000084234 -0.000070508 0.000109790 12 1 -0.000062531 0.000142131 0.000021696 13 1 -0.000042305 -0.000080238 -0.000124489 14 6 0.000000774 0.000013859 0.000002023 15 1 0.000088937 0.000015951 -0.000008970 16 1 -0.000041728 -0.000037458 -0.000054965 17 1 -0.000028494 0.000050408 0.000065111 18 6 0.000129583 -0.000425823 -0.000118029 19 6 -0.000014667 0.000030098 0.000016955 20 6 -0.000018944 0.000044769 0.000020399 21 6 -0.000011602 0.000018302 0.000008920 22 6 -0.000011911 0.000034699 0.000010771 23 6 -0.000096285 0.000283296 0.000096450 24 1 0.000019388 -0.000064712 -0.000022780 25 1 0.000002265 -0.000014352 -0.000003352 26 1 -0.000007383 0.000015556 0.000008395 27 1 0.000008096 -0.000026506 -0.000006848 28 1 0.000007029 -0.000020557 -0.000004926 29 6 -0.000497084 0.000330078 -0.000405911 30 1 -0.000028406 -0.000070340 -0.000038752 31 1 -0.000085715 0.000027544 0.000009740 32 1 0.000071508 0.000005484 -0.000013586 33 1 -0.000217800 0.000345047 -0.000228242 34 1 0.000424930 -0.000402783 0.000026831 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091043 RMS 0.001488319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011293377 RMS 0.000875258 Search for a local minimum. Step number 49 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00853742 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01129 0.00000 0.05000 0.05000 2.56061 R2 2.84022 0.00060 0.00000 0.00266 0.00266 2.84288 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86941 0.00065 0.00000 0.00286 0.00286 2.87228 R5 2.06724 0.00033 0.00000 0.00146 0.00146 2.06871 R6 2.08500 -0.00001 0.00000 -0.00005 -0.00005 2.08494 R7 2.92638 0.00004 0.00000 0.00018 0.00018 2.92656 R8 3.63913 0.00003 0.00000 0.00011 0.00011 3.63925 R9 2.07482 -0.00001 0.00000 -0.00005 -0.00005 2.07477 R10 2.06792 0.00002 0.00000 0.00008 0.00008 2.06799 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57646 0.00002 0.00000 0.00008 0.00008 3.57654 R13 3.58812 0.00004 0.00000 0.00016 0.00016 3.58828 R14 3.58795 0.00000 0.00000 0.00001 0.00001 3.58796 R15 2.07170 0.00000 0.00000 -0.00001 -0.00001 2.07170 R16 2.07110 0.00001 0.00000 0.00005 0.00005 2.07115 R17 2.07100 -0.00001 0.00000 -0.00002 -0.00002 2.07098 R18 2.07254 0.00000 0.00000 0.00002 0.00002 2.07256 R19 2.07198 0.00000 0.00000 -0.00001 -0.00001 2.07197 R20 2.06932 0.00000 0.00000 -0.00001 -0.00001 2.06931 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66187 R22 2.65819 -0.00001 0.00000 -0.00003 -0.00003 2.65816 R23 2.63678 0.00000 0.00000 -0.00001 -0.00001 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63878 0.00000 0.00000 -0.00001 -0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63654 -0.00001 0.00000 -0.00002 -0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00000 0.00000 -0.00001 -0.00001 2.63966 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07621 -0.00001 0.00000 -0.00002 -0.00002 2.07619 R33 2.07688 -0.00002 0.00000 -0.00008 -0.00008 2.07679 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17042 0.00048 0.00000 0.00213 0.00213 2.17255 A2 2.09324 0.00015 0.00000 0.00065 0.00065 2.09389 A3 2.01902 -0.00063 0.00000 -0.00277 -0.00277 2.01625 A4 2.25191 0.00028 0.00000 0.00124 0.00124 2.25315 A5 2.03533 0.00030 0.00000 0.00131 0.00131 2.03664 A6 1.99590 -0.00058 0.00000 -0.00254 -0.00254 1.99336 A7 1.88889 -0.00004 0.00000 -0.00022 -0.00022 1.88868 A8 1.90783 0.00025 0.00000 0.00035 0.00035 1.90817 A9 2.03665 -0.00005 0.00000 0.00042 0.00042 2.03707 A10 1.84999 0.00050 0.00000 0.00012 0.00012 1.85012 A11 1.85687 -0.00049 0.00000 -0.00026 -0.00026 1.85661 A12 1.91396 -0.00012 0.00000 -0.00044 -0.00044 1.91351 A13 1.93260 -0.00001 0.00000 -0.00007 -0.00007 1.93253 A14 1.95275 0.00005 0.00000 0.00024 0.00024 1.95299 A15 1.94431 -0.00001 0.00000 -0.00003 -0.00003 1.94428 A16 1.87935 -0.00001 0.00000 -0.00005 -0.00005 1.87930 A17 1.86968 0.00000 0.00000 0.00000 0.00000 1.86968 A18 1.88167 -0.00002 0.00000 -0.00010 -0.00010 1.88156 A19 1.91678 0.00003 0.00000 0.00012 0.00012 1.91690 A20 1.97827 0.00002 0.00000 0.00009 0.00009 1.97836 A21 1.87203 -0.00001 0.00000 -0.00006 -0.00006 1.87197 A22 1.90676 0.00000 0.00000 0.00002 0.00002 1.90678 A23 1.92427 0.00000 0.00000 -0.00001 -0.00001 1.92426 A24 1.86470 -0.00004 0.00000 -0.00017 -0.00017 1.86453 A25 1.94225 0.00000 0.00000 0.00002 0.00002 1.94227 A26 1.91945 0.00004 0.00000 0.00016 0.00016 1.91962 A27 1.96354 -0.00002 0.00000 -0.00009 -0.00009 1.96345 A28 1.88177 -0.00002 0.00000 -0.00007 -0.00007 1.88170 A29 1.87994 0.00000 0.00000 0.00000 0.00000 1.87995 A30 1.87366 -0.00001 0.00000 -0.00003 -0.00003 1.87363 A31 1.90974 0.00000 0.00000 0.00002 0.00002 1.90976 A32 1.96013 -0.00002 0.00000 -0.00009 -0.00009 1.96004 A33 1.96140 0.00004 0.00000 0.00019 0.00019 1.96159 A34 1.87439 0.00000 0.00000 -0.00001 -0.00001 1.87438 A35 1.87470 -0.00001 0.00000 -0.00006 -0.00006 1.87464 A36 1.87952 -0.00001 0.00000 -0.00005 -0.00005 1.87947 A37 2.10138 0.00001 0.00000 0.00003 0.00003 2.10141 A38 2.13661 0.00000 0.00000 -0.00002 -0.00002 2.13659 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09039 0.00000 0.00000 -0.00001 -0.00001 2.09038 A54 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 A55 1.94467 0.00010 0.00000 0.00045 0.00045 1.94513 A56 1.94442 0.00008 0.00000 0.00034 0.00034 1.94476 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88418 -0.00001 0.00000 -0.00006 -0.00006 1.88412 A60 1.88267 0.00000 0.00000 -0.00002 -0.00002 1.88265 D1 3.12261 -0.00039 0.00000 -0.00019 -0.00019 3.12242 D2 -0.02834 0.00039 0.00000 0.00021 0.00021 -0.02813 D3 0.01643 -0.00042 0.00000 -0.00030 -0.00030 0.01613 D4 -3.13452 0.00037 0.00000 0.00010 0.00010 -3.13442 D5 2.16195 -0.00009 0.00000 -0.00039 -0.00039 2.16156 D6 -2.04866 -0.00006 0.00000 -0.00026 -0.00026 -2.04893 D7 0.05559 -0.00008 0.00000 -0.00034 -0.00034 0.05526 D8 -1.01369 -0.00005 0.00000 -0.00022 -0.00022 -1.01391 D9 1.05888 -0.00002 0.00000 -0.00010 -0.00010 1.05878 D10 -3.12005 -0.00004 0.00000 -0.00017 -0.00017 -3.12022 D11 -1.39626 0.00136 0.00000 0.00000 0.00000 -1.39626 D12 2.87958 0.00066 0.00000 -0.00021 -0.00021 2.87937 D13 0.69592 0.00064 0.00000 -0.00023 -0.00023 0.69568 D14 1.75451 0.00058 0.00000 -0.00041 -0.00041 1.75410 D15 -0.25284 -0.00012 0.00000 -0.00062 -0.00062 -0.25345 D16 -2.43650 -0.00013 0.00000 -0.00064 -0.00064 -2.43714 D17 0.96985 0.00008 0.00000 -0.00025 -0.00025 0.96960 D18 3.06649 0.00010 0.00000 -0.00021 -0.00021 3.06629 D19 -1.10899 0.00010 0.00000 -0.00020 -0.00020 -1.10919 D20 -1.06235 -0.00026 0.00000 -0.00024 -0.00024 -1.06259 D21 1.03429 -0.00025 0.00000 -0.00019 -0.00019 1.03410 D22 -3.14119 -0.00024 0.00000 -0.00018 -0.00018 -3.14137 D23 -3.06018 0.00011 0.00000 0.00022 0.00022 -3.05996 D24 -0.96353 0.00012 0.00000 0.00027 0.00027 -0.96327 D25 1.14417 0.00013 0.00000 0.00028 0.00028 1.14445 D26 1.05089 0.00018 0.00000 0.00002 0.00002 1.05091 D27 -1.08713 0.00014 0.00000 -0.00015 -0.00015 -1.08728 D28 -3.14100 0.00018 0.00000 0.00004 0.00004 -3.14096 D29 -3.12308 -0.00029 0.00000 -0.00019 -0.00019 -3.12327 D30 1.02208 -0.00033 0.00000 -0.00037 -0.00037 1.02172 D31 -1.03179 -0.00028 0.00000 -0.00017 -0.00017 -1.03196 D32 -1.12967 -0.00002 0.00000 -0.00040 -0.00040 -1.13007 D33 3.01549 -0.00006 0.00000 -0.00058 -0.00058 3.01491 D34 0.96162 -0.00001 0.00000 -0.00038 -0.00038 0.96124 D35 -3.06153 -0.00012 0.00000 -0.00053 -0.00053 -3.06206 D36 -0.97749 -0.00011 0.00000 -0.00051 -0.00051 -0.97800 D37 1.11009 -0.00011 0.00000 -0.00049 -0.00049 1.10960 D38 -0.88170 -0.00007 0.00000 -0.00033 -0.00033 -0.88202 D39 1.20235 -0.00007 0.00000 -0.00030 -0.00030 1.20204 D40 -2.99326 -0.00006 0.00000 -0.00028 -0.00028 -2.99354 D41 1.16249 -0.00012 0.00000 -0.00053 -0.00053 1.16197 D42 -3.03665 -0.00011 0.00000 -0.00050 -0.00050 -3.03715 D43 -0.94907 -0.00011 0.00000 -0.00048 -0.00048 -0.94955 D44 -2.92692 0.00009 0.00000 0.00040 0.00040 -2.92652 D45 -0.84716 0.00008 0.00000 0.00034 0.00034 -0.84682 D46 1.27531 0.00008 0.00000 0.00035 0.00035 1.27566 D47 1.21269 0.00004 0.00000 0.00017 0.00017 1.21286 D48 -2.99073 0.00002 0.00000 0.00011 0.00011 -2.99062 D49 -0.86826 0.00003 0.00000 0.00011 0.00011 -0.86814 D50 -0.86879 0.00006 0.00000 0.00027 0.00027 -0.86852 D51 1.21098 0.00005 0.00000 0.00021 0.00021 1.21118 D52 -2.94974 0.00005 0.00000 0.00021 0.00021 -2.94953 D53 1.25320 -0.00002 0.00000 -0.00009 -0.00009 1.25311 D54 -1.87382 -0.00016 0.00000 -0.00071 -0.00071 -1.87454 D55 -2.94348 0.00000 0.00000 0.00002 0.00002 -2.94346 D56 0.21268 -0.00014 0.00000 -0.00061 -0.00061 0.21207 D57 -0.87337 -0.00001 0.00000 -0.00006 -0.00006 -0.87343 D58 2.28279 -0.00016 0.00000 -0.00069 -0.00069 2.28210 D59 -3.12548 -0.00012 0.00000 -0.00055 -0.00055 -3.12603 D60 0.01894 -0.00011 0.00000 -0.00050 -0.00050 0.01844 D61 0.00229 0.00001 0.00000 0.00005 0.00005 0.00234 D62 -3.13648 0.00002 0.00000 0.00010 0.00010 -3.13638 D63 3.12721 0.00013 0.00000 0.00057 0.00057 3.12778 D64 -0.01955 0.00013 0.00000 0.00059 0.00059 -0.01896 D65 -0.00026 -0.00001 0.00000 -0.00004 -0.00004 -0.00030 D66 3.13617 0.00000 0.00000 -0.00002 -0.00002 3.13615 D67 -0.00188 -0.00001 0.00000 -0.00006 -0.00006 -0.00194 D68 -3.14097 -0.00001 0.00000 -0.00005 -0.00005 -3.14102 D69 3.13692 -0.00002 0.00000 -0.00011 -0.00011 3.13682 D70 -0.00216 -0.00002 0.00000 -0.00010 -0.00010 -0.00226 D71 -0.00062 0.00001 0.00000 0.00005 0.00005 -0.00057 D72 -3.14058 0.00001 0.00000 0.00004 0.00004 -3.14054 D73 3.13846 0.00001 0.00000 0.00005 0.00005 3.13851 D74 -0.00150 0.00001 0.00000 0.00004 0.00004 -0.00146 D75 0.00261 -0.00001 0.00000 -0.00004 -0.00004 0.00257 D76 -3.13805 -0.00001 0.00000 -0.00003 -0.00003 -3.13808 D77 -3.14062 -0.00001 0.00000 -0.00003 -0.00003 -3.14065 D78 0.00191 -0.00001 0.00000 -0.00003 -0.00003 0.00189 D79 -0.00218 0.00001 0.00000 0.00004 0.00004 -0.00214 D80 -3.13866 0.00000 0.00000 0.00002 0.00002 -3.13865 D81 3.13848 0.00001 0.00000 0.00003 0.00003 3.13851 D82 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 Item Value Threshold Converged? Maximum Force 0.011293 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.029812 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-4.123808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352331 0.691599 0.303810 2 6 0 0.448659 -0.185209 0.956258 3 6 0 1.522350 0.088556 1.996675 4 1 0 2.436178 0.414813 1.471550 5 6 0 1.890826 -1.233958 2.713309 6 1 0 2.196314 -1.997818 1.986244 7 1 0 2.715460 -1.099203 3.419983 8 1 0 1.036064 -1.639993 3.268612 9 14 0 1.133667 1.447099 3.305114 10 6 0 -0.408824 0.966502 4.290900 11 1 0 -0.698920 1.761031 4.988345 12 1 0 -1.250139 0.794537 3.609838 13 1 0 -0.265883 0.048451 4.872085 14 6 0 0.881447 3.170397 2.548665 15 1 0 0.884641 3.922914 3.346517 16 1 0 1.678413 3.436261 1.844154 17 1 0 -0.073227 3.258000 2.019502 18 6 0 2.638562 1.567075 4.456560 19 6 0 3.842339 2.137967 3.999212 20 6 0 4.969580 2.222609 4.817190 21 6 0 4.920477 1.736397 6.125260 22 6 0 3.739856 1.168561 6.605084 23 6 0 2.617102 1.085937 5.778177 24 1 0 1.707843 0.641536 6.176364 25 1 0 3.691789 0.790427 7.623423 26 1 0 5.796324 1.801443 6.765897 27 1 0 5.884716 2.669309 4.436010 28 1 0 3.906049 2.528682 2.984905 29 6 0 -1.372527 0.304945 -0.731992 30 1 0 -2.374651 0.666419 -0.463367 31 1 0 -1.135851 0.743012 -1.711719 32 1 0 -1.427326 -0.782424 -0.854347 33 1 0 -0.258028 1.760098 0.493768 34 1 0 0.312926 -1.245344 0.719426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596898 1.519943 0.000000 4 H 3.035788 2.139108 1.103305 0.000000 5 C 3.813818 2.503387 1.548671 2.134905 0.000000 6 H 4.069292 2.720427 2.192554 2.478555 1.097920 7 H 4.725341 3.470405 2.204561 2.483271 1.094335 8 H 4.019205 2.794355 2.200495 3.067895 1.097199 9 Si 3.433190 2.941223 1.925806 2.474693 2.848086 10 C 3.996954 3.630640 3.124690 4.043158 3.552352 11 H 4.817538 4.621959 4.084275 4.899896 4.566458 12 H 3.427313 3.299591 3.284418 4.278481 3.845025 13 H 4.614135 3.987338 3.386350 4.358783 3.310028 14 C 3.564551 3.739406 3.195809 3.342246 4.521537 15 H 4.607555 4.772849 4.114736 4.269607 5.292135 16 H 3.745631 3.926283 3.354810 3.137227 4.755155 17 H 3.099663 3.641228 3.548488 3.831589 4.951420 18 C 5.192035 4.485341 3.079445 3.206080 3.382872 19 C 5.774360 5.116032 3.686813 3.366842 4.102662 20 C 7.144041 6.414290 4.938915 4.569415 5.084575 21 C 7.923597 7.099881 5.595343 5.438322 5.444558 22 C 7.528582 6.676369 5.226966 5.349849 4.933247 23 C 6.240331 5.437726 4.061159 4.362359 3.911881 24 H 6.223641 5.433098 4.220188 4.766250 3.942551 25 H 8.363098 7.478024 6.071193 6.289927 5.608104 26 H 8.988675 8.142248 6.629202 6.422105 6.394533 27 H 7.738680 7.057454 5.625023 5.075745 5.844172 28 H 5.356953 4.840884 3.551455 2.986504 4.276956 29 C 1.504389 2.531236 3.984063 4.401579 4.988766 30 H 2.163093 3.272871 4.644604 5.191463 5.647743 31 H 2.163078 3.238884 4.609396 4.795864 5.714023 32 H 2.160945 2.674748 4.193748 4.665816 4.893075 33 H 1.089343 2.120736 2.867495 3.166164 4.302128 34 H 2.089749 1.094714 2.207569 2.798216 2.542728 6 7 8 9 10 6 H 0.000000 7 H 1.769924 0.000000 8 H 1.765981 1.770802 0.000000 9 Si 3.838762 2.999821 3.088851 0.000000 10 C 4.570052 3.845359 3.150649 1.892624 0.000000 11 H 5.614619 4.722149 4.187435 2.508026 1.096295 12 H 4.723489 4.398668 3.357096 2.490226 1.096005 13 H 4.310187 3.509149 2.667777 2.523956 1.095913 14 C 5.362429 4.727820 4.866424 1.898838 3.091494 15 H 6.214974 5.345929 5.565513 2.488651 3.362333 16 H 5.460552 4.912142 5.311314 2.527433 4.054976 17 H 5.724993 5.359417 5.175050 2.527598 3.243892 18 C 4.359646 2.861721 3.776838 1.898666 3.110417 19 C 4.885301 3.476296 4.762556 2.880273 4.419253 20 C 5.789410 4.250609 5.726285 4.195476 5.548154 21 C 6.204586 4.496805 5.886350 4.730417 5.688503 22 C 5.808801 4.041907 5.131327 4.214215 4.754768 23 C 4.905647 3.216457 4.028436 2.906382 3.373794 24 H 4.976133 3.412199 3.756552 3.036887 2.853219 25 H 6.464406 4.710927 5.650150 5.061916 5.286941 26 H 7.087986 5.394498 6.836268 5.817469 6.732503 27 H 6.433331 5.027740 6.591079 5.034400 6.521445 28 H 4.940620 3.842961 5.069039 2.993068 4.771180 29 C 5.042633 5.993510 5.058550 4.887100 5.157114 30 H 5.830306 6.641315 5.556994 5.207611 5.153405 31 H 5.682464 6.675382 5.932927 5.551132 6.050616 32 H 4.762027 5.960950 4.878781 5.369411 5.528983 33 H 4.730033 5.057664 4.575484 3.152530 3.882105 34 H 2.391275 3.617532 2.678998 3.822126 4.262465 11 12 13 14 15 11 H 0.000000 12 H 1.771506 0.000000 13 H 1.770302 1.765976 0.000000 14 C 3.230466 3.363697 4.057240 0.000000 15 H 3.142769 3.796494 4.320014 1.096749 0.000000 16 H 4.282994 4.321200 4.942258 1.096437 1.767484 17 H 3.383258 3.159579 4.298319 1.095030 1.766519 18 C 3.385144 4.054103 3.303737 3.049288 3.139811 19 C 4.662992 5.281075 4.690999 3.454978 3.515683 20 C 5.689836 6.494767 5.669220 4.770465 4.662687 21 C 5.733306 6.729855 5.596244 5.582307 5.365654 22 C 4.761050 5.831933 4.505983 5.350924 5.133904 23 C 3.474994 4.443215 3.195150 4.217490 4.118596 24 H 2.908120 3.919199 2.438952 4.498696 4.410571 25 H 5.211913 6.366438 4.876839 6.270203 5.998707 26 H 6.734204 7.786347 6.588616 6.619297 6.349601 27 H 6.668905 7.423172 6.699920 5.370834 5.268707 28 H 5.080236 5.475772 5.207496 3.122550 3.347171 29 C 5.941060 4.371060 5.718053 4.904480 5.900740 30 H 5.807531 4.227522 5.770254 5.093567 5.978541 31 H 6.791034 5.323034 6.677255 5.302129 6.307133 32 H 6.413797 4.737843 5.901807 5.704009 6.718084 33 H 4.516150 3.409763 4.701006 2.740428 3.757877 34 H 5.318439 3.867657 4.387881 4.813325 5.825749 16 17 18 19 20 16 H 0.000000 17 H 1.769398 0.000000 18 C 3.352672 4.018990 0.000000 19 C 3.318496 4.528287 1.408604 0.000000 20 C 4.598225 5.859095 2.448147 1.395323 0.000000 21 C 5.632796 6.641507 2.832025 2.417379 1.396375 22 C 5.662020 6.319250 2.447002 2.782233 2.412427 23 C 4.677788 5.107188 1.406636 2.402642 2.783824 24 H 5.155521 5.224710 2.163466 3.396376 3.871185 25 H 6.667389 7.188059 3.426586 3.869552 3.399829 26 H 6.622188 7.687747 3.919110 3.403800 2.158320 27 H 4.999892 6.456249 3.428244 2.155092 1.087342 28 H 2.662212 4.159152 2.167252 1.088823 2.140572 29 C 5.074436 4.240216 6.678538 7.275925 8.642521 30 H 5.424390 4.263506 7.081608 7.793011 9.178439 31 H 5.274269 4.623456 7.278252 7.703441 9.060472 32 H 5.892778 5.139807 7.089240 7.736607 9.061841 33 H 2.895318 2.146095 4.912353 5.407765 6.799542 34 H 5.004697 4.703128 5.223452 5.887321 7.106532 21 22 23 24 25 21 C 0.000000 22 C 1.395183 0.000000 23 C 2.418492 1.396846 0.000000 24 H 3.394459 2.142576 1.087564 0.000000 25 H 2.156159 1.087340 2.155739 2.460120 0.000000 26 H 1.087085 2.157652 3.405142 4.290525 2.487281 27 H 2.157231 3.399640 3.871147 4.958524 4.301014 28 H 3.393909 3.870820 3.397833 4.310318 4.958154 29 C 9.416627 8.984151 7.675245 7.571482 9.782430 30 H 9.888061 9.359612 8.003154 7.794447 10.110057 31 H 9.954103 9.650017 8.384558 8.385627 10.509674 32 H 9.764936 9.281661 7.989903 7.828655 10.027551 33 H 7.650567 7.326744 6.053581 6.116185 8.208123 34 H 7.703464 7.225771 6.027857 5.940057 7.951494 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289280 2.457764 0.000000 29 C 10.480948 9.217702 6.828154 0.000000 30 H 10.968836 9.809822 7.403093 1.098670 0.000000 31 H 11.002059 9.528565 7.118121 1.098992 1.760362 32 H 10.813214 9.662727 7.358544 1.095603 1.774665 33 H 8.717596 7.355354 4.912842 2.205009 2.567554 34 H 8.712656 7.757728 5.682094 2.711229 3.503842 31 32 33 34 31 H 0.000000 32 H 1.773978 0.000000 33 H 2.582482 3.106299 0.000000 34 H 3.458754 2.391554 3.067505 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604323 0.3023671 0.2981365 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5917830300 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000766 0.000132 0.000767 Rot= 1.000000 -0.000052 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936918102 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011358286 -0.011106458 0.007006667 2 6 -0.012308652 0.011480455 -0.006094987 3 6 0.000729186 -0.001862884 -0.001342695 4 1 -0.000550038 0.001769029 0.000077721 5 6 -0.000085671 -0.000033683 -0.000084005 6 1 -0.000007014 -0.000026308 -0.000009300 7 1 -0.000000911 0.000051401 -0.000055178 8 1 0.000022241 0.000027036 0.000005415 9 14 -0.000259939 0.000293759 -0.000051722 10 6 -0.000032860 -0.000031247 -0.000066247 11 1 0.000103880 -0.000064107 0.000118249 12 1 -0.000002951 0.000140581 -0.000001512 13 1 -0.000045073 -0.000088307 -0.000104241 14 6 0.000024458 -0.000031693 -0.000031635 15 1 0.000092946 -0.000002593 -0.000005981 16 1 -0.000036167 -0.000030053 -0.000057208 17 1 -0.000037643 -0.000011892 0.000051487 18 6 0.000124763 -0.000418045 -0.000121664 19 6 -0.000004017 0.000026113 0.000006325 20 6 -0.000013638 0.000047602 0.000015248 21 6 -0.000002041 0.000017584 0.000009592 22 6 -0.000014376 0.000031682 0.000018893 23 6 -0.000102705 0.000265406 0.000106446 24 1 0.000018881 -0.000063192 -0.000022691 25 1 0.000001375 -0.000013012 -0.000003134 26 1 -0.000007101 0.000014971 0.000007631 27 1 0.000006865 -0.000024230 -0.000006224 28 1 0.000007389 -0.000020621 -0.000007089 29 6 0.000800420 -0.000567610 0.000746778 30 1 0.000023426 -0.000011942 0.000138566 31 1 0.000067595 0.000087602 0.000017687 32 1 -0.000006808 0.000002240 -0.000093671 33 1 0.000461633 -0.000577179 0.000302191 34 1 -0.000325739 0.000729594 -0.000469709 ------------------------------------------------------------------- Cartesian Forces: Max 0.012308652 RMS 0.002494695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019299932 RMS 0.001476740 Search for a local minimum. Step number 50 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00844462 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01930 0.00000 -0.05000 -0.05000 2.51061 R2 2.84288 -0.00103 0.00000 -0.00267 -0.00267 2.84022 R3 2.05856 -0.00047 0.00000 -0.00123 -0.00123 2.05733 R4 2.87228 -0.00112 0.00000 -0.00289 -0.00289 2.86938 R5 2.06871 -0.00056 0.00000 -0.00146 -0.00146 2.06725 R6 2.08494 0.00003 0.00000 0.00008 0.00008 2.08502 R7 2.92656 -0.00010 0.00000 -0.00025 -0.00025 2.92632 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63913 R9 2.07477 0.00002 0.00000 0.00006 0.00006 2.07482 R10 2.06799 -0.00003 0.00000 -0.00008 -0.00008 2.06792 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57654 -0.00004 0.00000 -0.00010 -0.00010 3.57644 R13 3.58828 -0.00006 0.00000 -0.00015 -0.00015 3.58814 R14 3.58796 0.00001 0.00000 0.00002 0.00002 3.58798 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R16 2.07115 -0.00002 0.00000 -0.00005 -0.00005 2.07110 R17 2.07098 0.00001 0.00000 0.00003 0.00003 2.07101 R18 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R19 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R20 2.06931 0.00001 0.00000 0.00002 0.00002 2.06933 R21 2.66187 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65816 0.00001 0.00000 0.00003 0.00003 2.65818 R23 2.63678 0.00000 0.00000 0.00000 0.00000 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 0.00001 0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 0.00001 0.00000 0.00002 0.00002 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 0.00001 0.00000 0.00001 0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07619 0.00001 0.00000 0.00003 0.00003 2.07621 R33 2.07679 0.00003 0.00000 0.00008 0.00008 2.07687 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07042 A1 2.17255 -0.00082 0.00000 -0.00212 -0.00212 2.17043 A2 2.09389 -0.00025 0.00000 -0.00064 -0.00064 2.09325 A3 2.01625 0.00107 0.00000 0.00276 0.00276 2.01902 A4 2.25315 -0.00047 0.00000 -0.00122 -0.00122 2.25193 A5 2.03664 -0.00050 0.00000 -0.00130 -0.00130 2.03534 A6 1.99336 0.00097 0.00000 0.00253 0.00253 1.99589 A7 1.88868 0.00006 0.00000 0.00014 0.00014 1.88882 A8 1.90817 0.00009 0.00000 -0.00020 -0.00020 1.90797 A9 2.03707 -0.00026 0.00000 -0.00031 -0.00031 2.03677 A10 1.85012 0.00048 0.00000 0.00004 0.00004 1.85016 A11 1.85661 -0.00052 0.00000 -0.00025 -0.00025 1.85636 A12 1.91351 0.00021 0.00000 0.00059 0.00059 1.91411 A13 1.93253 0.00004 0.00000 0.00009 0.00009 1.93262 A14 1.95299 -0.00010 0.00000 -0.00025 -0.00025 1.95274 A15 1.94428 0.00000 0.00000 0.00001 0.00001 1.94430 A16 1.87930 0.00002 0.00000 0.00006 0.00006 1.87936 A17 1.86968 0.00000 0.00000 -0.00001 -0.00001 1.86967 A18 1.88156 0.00004 0.00000 0.00010 0.00010 1.88166 A19 1.91690 0.00004 0.00000 0.00011 0.00011 1.91702 A20 1.97836 -0.00007 0.00000 -0.00019 -0.00019 1.97817 A21 1.87197 0.00001 0.00000 0.00002 0.00002 1.87199 A22 1.90678 0.00004 0.00000 0.00011 0.00011 1.90689 A23 1.92426 -0.00003 0.00000 -0.00007 -0.00007 1.92419 A24 1.86453 0.00000 0.00000 0.00001 0.00001 1.86454 A25 1.94227 -0.00001 0.00000 -0.00002 -0.00002 1.94225 A26 1.91962 -0.00004 0.00000 -0.00009 -0.00009 1.91952 A27 1.96345 0.00001 0.00000 0.00002 0.00002 1.96347 A28 1.88170 0.00003 0.00000 0.00008 0.00008 1.88177 A29 1.87995 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87363 0.00002 0.00000 0.00004 0.00004 1.87367 A31 1.90976 0.00000 0.00000 -0.00001 -0.00001 1.90975 A32 1.96004 0.00000 0.00000 0.00001 0.00001 1.96005 A33 1.96159 -0.00004 0.00000 -0.00010 -0.00010 1.96148 A34 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A35 1.87464 0.00003 0.00000 0.00008 0.00008 1.87472 A36 1.87947 0.00001 0.00000 0.00003 0.00003 1.87951 A37 2.10141 0.00000 0.00000 0.00000 0.00000 2.10140 A38 2.13659 0.00000 0.00000 0.00000 0.00000 2.13660 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12310 A41 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A54 2.07080 0.00000 0.00000 0.00001 0.00001 2.07081 A55 1.94513 -0.00017 0.00000 -0.00045 -0.00045 1.94468 A56 1.94476 -0.00013 0.00000 -0.00034 -0.00034 1.94442 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88412 0.00002 0.00000 0.00005 0.00005 1.88417 A60 1.88265 0.00001 0.00000 0.00002 0.00002 1.88267 D1 3.12242 -0.00036 0.00000 -0.00003 -0.00003 3.12239 D2 -0.02813 0.00038 0.00000 0.00008 0.00008 -0.02804 D3 0.01613 -0.00038 0.00000 -0.00011 -0.00011 0.01602 D4 -3.13442 0.00035 0.00000 0.00001 0.00001 -3.13441 D5 2.16156 -0.00004 0.00000 -0.00009 -0.00009 2.16147 D6 -2.04893 -0.00008 0.00000 -0.00022 -0.00022 -2.04915 D7 0.05526 -0.00005 0.00000 -0.00014 -0.00014 0.05512 D8 -1.01391 -0.00003 0.00000 -0.00008 -0.00008 -1.01399 D9 1.05878 -0.00008 0.00000 -0.00021 -0.00021 1.05857 D10 -3.12022 -0.00005 0.00000 -0.00013 -0.00013 -3.12035 D11 -1.39626 0.00134 0.00000 0.00000 0.00000 -1.39626 D12 2.87937 0.00069 0.00000 -0.00002 -0.00002 2.87935 D13 0.69568 0.00053 0.00000 -0.00041 -0.00041 0.69527 D14 1.75410 0.00063 0.00000 -0.00010 -0.00010 1.75400 D15 -0.25345 -0.00003 0.00000 -0.00012 -0.00012 -0.25358 D16 -2.43714 -0.00018 0.00000 -0.00051 -0.00051 -2.43765 D17 0.96960 0.00016 0.00000 0.00006 0.00006 0.96965 D18 3.06629 0.00015 0.00000 0.00003 0.00003 3.06632 D19 -1.10919 0.00014 0.00000 0.00000 0.00000 -1.10919 D20 -1.06259 -0.00022 0.00000 -0.00004 -0.00004 -1.06262 D21 1.03410 -0.00022 0.00000 -0.00006 -0.00006 1.03404 D22 -3.14137 -0.00024 0.00000 -0.00010 -0.00010 -3.14147 D23 -3.05996 0.00004 0.00000 -0.00005 -0.00005 -3.06001 D24 -0.96327 0.00003 0.00000 -0.00008 -0.00008 -0.96335 D25 1.14445 0.00002 0.00000 -0.00011 -0.00011 1.14433 D26 1.05091 0.00017 0.00000 -0.00001 -0.00001 1.05091 D27 -1.08728 0.00013 0.00000 -0.00010 -0.00010 -1.08738 D28 -3.14096 0.00016 0.00000 -0.00001 -0.00001 -3.14097 D29 -3.12327 -0.00032 0.00000 -0.00020 -0.00020 -3.12347 D30 1.02172 -0.00036 0.00000 -0.00030 -0.00030 1.02142 D31 -1.03196 -0.00032 0.00000 -0.00021 -0.00021 -1.03217 D32 -1.13007 0.00007 0.00000 0.00000 0.00000 -1.13007 D33 3.01491 0.00004 0.00000 -0.00009 -0.00009 3.01482 D34 0.96124 0.00007 0.00000 0.00000 0.00000 0.96124 D35 -3.06206 -0.00008 0.00000 -0.00022 -0.00022 -3.06228 D36 -0.97800 -0.00008 0.00000 -0.00020 -0.00020 -0.97820 D37 1.10960 -0.00008 0.00000 -0.00020 -0.00020 1.10940 D38 -0.88202 -0.00012 0.00000 -0.00030 -0.00030 -0.88232 D39 1.20204 -0.00011 0.00000 -0.00028 -0.00028 1.20176 D40 -2.99354 -0.00011 0.00000 -0.00029 -0.00029 -2.99383 D41 1.16197 -0.00010 0.00000 -0.00026 -0.00026 1.16170 D42 -3.03715 -0.00009 0.00000 -0.00025 -0.00025 -3.03740 D43 -0.94955 -0.00010 0.00000 -0.00025 -0.00025 -0.94980 D44 -2.92652 0.00008 0.00000 0.00020 0.00020 -2.92633 D45 -0.84682 0.00007 0.00000 0.00019 0.00019 -0.84663 D46 1.27566 0.00006 0.00000 0.00016 0.00016 1.27582 D47 1.21286 0.00004 0.00000 0.00010 0.00010 1.21296 D48 -2.99062 0.00004 0.00000 0.00010 0.00010 -2.99052 D49 -0.86814 0.00003 0.00000 0.00007 0.00007 -0.86808 D50 -0.86852 0.00004 0.00000 0.00012 0.00012 -0.86841 D51 1.21118 0.00004 0.00000 0.00011 0.00011 1.21129 D52 -2.94953 0.00003 0.00000 0.00008 0.00008 -2.94944 D53 1.25311 -0.00006 0.00000 -0.00014 -0.00014 1.25297 D54 -1.87454 -0.00019 0.00000 -0.00049 -0.00049 -1.87503 D55 -2.94346 -0.00001 0.00000 -0.00004 -0.00004 -2.94350 D56 0.21207 -0.00015 0.00000 -0.00038 -0.00038 0.21169 D57 -0.87343 0.00002 0.00000 0.00006 0.00006 -0.87337 D58 2.28210 -0.00011 0.00000 -0.00028 -0.00028 2.28182 D59 -3.12603 -0.00012 0.00000 -0.00031 -0.00031 -3.12633 D60 0.01844 -0.00011 0.00000 -0.00028 -0.00028 0.01816 D61 0.00234 0.00001 0.00000 0.00002 0.00002 0.00236 D62 -3.13638 0.00002 0.00000 0.00005 0.00005 -3.13633 D63 3.12778 0.00012 0.00000 0.00032 0.00032 3.12810 D64 -0.01896 0.00013 0.00000 0.00033 0.00033 -0.01863 D65 -0.00030 -0.00001 0.00000 -0.00002 -0.00002 -0.00032 D66 3.13615 0.00000 0.00000 -0.00001 -0.00001 3.13615 D67 -0.00194 -0.00001 0.00000 -0.00003 -0.00003 -0.00197 D68 -3.14102 -0.00001 0.00000 -0.00003 -0.00003 -3.14105 D69 3.13682 -0.00002 0.00000 -0.00006 -0.00006 3.13676 D70 -0.00226 -0.00002 0.00000 -0.00006 -0.00006 -0.00232 D71 -0.00057 0.00001 0.00000 0.00003 0.00003 -0.00054 D72 -3.14054 0.00001 0.00000 0.00002 0.00002 -3.14051 D73 3.13851 0.00001 0.00000 0.00003 0.00003 3.13854 D74 -0.00146 0.00001 0.00000 0.00002 0.00002 -0.00143 D75 0.00257 -0.00001 0.00000 -0.00002 -0.00002 0.00254 D76 -3.13808 -0.00001 0.00000 -0.00002 -0.00002 -3.13810 D77 -3.14065 -0.00001 0.00000 -0.00002 -0.00002 -3.14067 D78 0.00189 -0.00001 0.00000 -0.00002 -0.00002 0.00187 D79 -0.00214 0.00001 0.00000 0.00002 0.00002 -0.00212 D80 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D81 3.13851 0.00001 0.00000 0.00002 0.00002 3.13852 D82 0.00200 0.00000 0.00000 0.00000 0.00000 0.00201 Item Value Threshold Converged? Maximum Force 0.019300 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.030035 0.001800 NO RMS Displacement 0.008439 0.001200 NO Predicted change in Energy=-1.821761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339914 0.683653 0.316723 2 6 0 0.444711 -0.178734 0.953678 3 6 0 1.518188 0.092470 1.992752 4 1 0 2.431938 0.419120 1.467651 5 6 0 1.886178 -1.231454 2.706744 6 1 0 2.190736 -1.994307 1.978189 7 1 0 2.711327 -1.098259 3.413049 8 1 0 1.031527 -1.637872 3.261879 9 14 0 1.130920 1.449619 3.302969 10 6 0 -0.411426 0.969004 4.288873 11 1 0 -0.700486 1.762859 4.987522 12 1 0 -1.253144 0.798658 3.607948 13 1 0 -0.268966 0.050056 4.868786 14 6 0 0.879739 3.173831 2.548452 15 1 0 0.883921 3.925508 3.347078 16 1 0 1.676585 3.439790 1.843831 17 1 0 -0.075136 3.262631 2.019831 18 6 0 2.636342 1.567226 4.453988 19 6 0 3.840371 2.137752 3.996811 20 6 0 4.967875 2.220997 4.814575 21 6 0 4.918788 1.733741 6.122265 22 6 0 3.737925 1.166239 6.601919 23 6 0 2.614902 1.085009 5.775227 24 1 0 1.705462 0.640851 6.173271 25 1 0 3.689880 0.787286 7.619954 26 1 0 5.794833 1.797718 6.762738 27 1 0 5.883202 2.667419 4.433529 28 1 0 3.904063 2.529307 2.982825 29 6 0 -1.359694 0.298314 -0.717929 30 1 0 -2.361552 0.659528 -0.447905 31 1 0 -1.123422 0.737773 -1.697178 32 1 0 -1.414671 -0.788890 -0.841790 33 1 0 -0.243546 1.750770 0.509662 34 1 0 0.306419 -1.236986 0.713497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571209 1.518413 0.000000 4 H 3.012935 2.137912 1.103345 0.000000 5 C 3.786201 2.501856 1.548540 2.134854 0.000000 6 H 4.041798 2.719289 2.192527 2.478600 1.097950 7 H 4.698140 3.468657 2.204238 2.482957 1.094294 8 H 3.993028 2.793068 2.200365 3.067836 1.097168 9 Si 3.415805 2.939657 1.925746 2.474463 2.848517 10 C 3.983029 3.629573 3.124723 4.043066 3.553045 11 H 4.807397 4.620948 4.084282 4.899715 4.567131 12 H 3.417510 3.298963 3.284485 4.278405 3.845629 13 H 4.596494 3.986195 3.386339 4.358762 3.310791 14 C 3.559376 3.737947 3.195497 3.341539 4.521560 15 H 4.603308 4.771380 4.114446 4.268882 5.292334 16 H 3.740939 3.924742 3.354373 3.136322 4.754899 17 H 3.101905 3.640044 3.548145 3.830911 4.951303 18 C 5.172598 4.483725 3.079425 3.205954 3.383521 19 C 5.756061 5.114418 3.686729 3.366606 4.103011 20 C 7.125077 6.412818 4.938993 4.569424 5.085196 21 C 7.903224 7.098536 5.595599 5.438574 5.445630 22 C 7.507686 6.675090 5.227297 5.350187 4.934601 23 C 6.219911 5.436368 4.061407 4.362579 3.913135 24 H 6.203592 5.431883 4.220489 4.766528 3.943981 25 H 8.341892 7.476867 6.071608 6.290373 5.609660 26 H 8.968131 8.140967 6.629505 6.422425 6.395667 27 H 7.720790 7.056000 5.625043 5.075678 5.844587 28 H 5.340963 4.839219 3.551171 2.985933 4.276845 29 C 1.502978 2.505539 3.958834 4.378108 4.960268 30 H 2.161540 3.246880 4.618521 5.167658 5.618792 31 H 2.161622 3.213420 4.583677 4.770562 5.685954 32 H 2.160008 2.655805 4.172899 4.646418 4.866576 33 H 1.088692 2.096147 2.837819 3.138351 4.272768 34 H 2.064952 1.093942 2.207336 2.798082 2.543365 6 7 8 9 10 6 H 0.000000 7 H 1.769955 0.000000 8 H 1.765976 1.770808 0.000000 9 Si 3.839125 3.000248 3.089364 0.000000 10 C 4.570746 3.846067 3.151608 1.892572 0.000000 11 H 5.615296 4.722863 4.188399 2.507964 1.096299 12 H 4.724096 4.399241 3.358001 2.490085 1.095978 13 H 4.311044 3.509978 2.668807 2.523933 1.095929 14 C 5.362235 4.727896 4.866672 1.898761 3.091509 15 H 6.214968 5.346214 5.565989 2.488569 3.362412 16 H 5.460020 4.911927 5.311272 2.527373 4.054972 17 H 5.724623 5.359366 5.175163 2.527455 3.243820 18 C 4.360351 2.862514 3.777460 1.898676 3.110309 19 C 4.885698 3.476678 4.762884 2.880290 4.419168 20 C 5.790196 4.251323 5.726828 4.195497 5.548038 21 C 6.205963 4.498106 5.887306 4.730444 5.688350 22 C 5.810484 4.043606 5.132591 4.214243 4.754597 23 C 4.907096 3.218049 4.029649 2.906406 3.373628 24 H 4.977776 3.413955 3.758053 3.036912 2.853043 25 H 6.466390 4.712844 5.651641 5.061948 5.286760 26 H 7.089491 5.395842 6.837278 5.817496 6.732342 27 H 6.433871 5.028171 6.591437 5.034420 6.521340 28 H 4.940432 3.842779 5.068995 2.993082 4.771137 29 C 5.013055 5.965620 5.030470 4.867884 5.139758 30 H 5.801043 6.612933 5.527525 5.185621 5.131845 31 H 5.652984 6.647611 5.905907 5.530846 6.032679 32 H 4.733315 5.934916 4.852294 5.354436 5.515469 33 H 4.701904 5.027713 4.547901 3.127685 3.862872 34 H 2.392412 3.618067 2.679691 3.821389 4.262043 11 12 13 14 15 11 H 0.000000 12 H 1.771536 0.000000 13 H 1.770312 1.765992 0.000000 14 C 3.230636 3.363505 4.057270 0.000000 15 H 3.143000 3.796352 4.320170 1.096740 0.000000 16 H 4.283147 4.320995 4.942248 1.096444 1.767480 17 H 3.383425 3.159269 4.298227 1.095040 1.766573 18 C 3.384871 4.053959 3.303737 3.049246 3.139701 19 C 4.662771 5.280936 4.690998 3.454931 3.515511 20 C 5.689474 6.494619 5.669253 4.770331 4.662358 21 C 5.732777 6.729704 5.596320 5.582106 5.365226 22 C 4.760433 5.831788 4.506083 5.350724 5.133507 23 C 3.474443 4.443071 3.195224 4.217350 4.118329 24 H 2.907489 3.919074 2.439075 4.498568 4.410359 25 H 5.211214 6.366303 4.876975 6.269977 5.998275 26 H 6.733630 7.786193 6.588705 6.619066 6.349116 27 H 6.668589 7.423024 6.699941 5.370718 5.268394 28 H 5.080170 5.475647 5.207466 3.122600 3.347135 29 C 5.927194 4.356020 5.697606 4.894171 5.891912 30 H 5.789676 4.206883 5.746092 5.079945 5.966709 31 H 6.776053 5.307061 6.656946 5.288895 6.295681 32 H 6.403309 4.727216 5.884484 5.697474 6.712353 33 H 4.501130 3.394875 4.679213 2.728285 3.748546 34 H 5.317915 3.867031 4.387935 4.811555 5.824139 16 17 18 19 20 16 H 0.000000 17 H 1.769432 0.000000 18 C 3.352692 4.018909 0.000000 19 C 3.318523 4.528245 1.408615 0.000000 20 C 4.598191 5.858972 2.448160 1.395325 0.000000 21 C 5.632715 6.641291 2.832037 2.417387 1.396381 22 C 5.661939 6.319005 2.447015 2.782251 2.412445 23 C 4.677745 5.106989 1.406650 2.402666 2.783847 24 H 5.155477 5.224493 2.163479 3.396399 3.871208 25 H 6.667287 7.187771 3.426600 3.869570 3.399846 26 H 6.622085 7.687501 3.919122 3.403806 2.158324 27 H 4.999872 6.456161 3.428257 2.155093 1.087341 28 H 2.662319 4.159225 2.167265 1.088825 2.140574 29 C 5.064630 4.234690 6.657865 7.256238 8.622264 30 H 5.411881 4.253653 7.059137 7.772033 9.157094 31 H 5.261148 4.614106 7.256766 7.682493 9.039180 32 H 5.886438 5.137904 7.071581 7.719635 9.043825 33 H 2.884389 2.143525 4.887243 5.384082 6.775861 34 H 5.002723 4.700920 5.223353 5.887090 7.106733 21 22 23 24 25 21 C 0.000000 22 C 1.395194 0.000000 23 C 2.418508 1.396853 0.000000 24 H 3.394477 2.142586 1.087564 0.000000 25 H 2.156169 1.087340 2.155745 2.460131 0.000000 26 H 1.087085 2.157661 3.405157 4.290544 2.487292 27 H 2.157238 3.399657 3.871170 4.958547 4.301031 28 H 3.393917 3.870840 3.397858 4.310343 4.958173 29 C 9.395108 8.962098 7.653586 7.549911 9.759999 30 H 9.865314 9.335973 7.979567 7.770516 10.085955 31 H 9.931966 9.627631 8.362563 8.363967 10.487100 32 H 9.745483 9.261781 7.970813 7.809640 10.007091 33 H 7.625699 7.301327 6.028278 6.091553 8.182688 34 H 7.704151 7.226634 6.028421 5.940768 7.952649 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289286 2.457765 0.000000 29 C 10.459247 9.198355 6.810290 0.000000 30 H 10.946025 9.789586 7.384031 1.098684 0.000000 31 H 10.979796 9.507991 7.098424 1.099034 1.760616 32 H 10.793347 9.645414 7.343503 1.095617 1.774723 33 H 8.692824 7.333077 4.891351 2.205084 2.567819 34 H 8.713520 7.757804 5.681360 2.679936 3.473281 31 32 33 34 31 H 0.000000 32 H 1.774038 0.000000 33 H 2.582729 3.106095 0.000000 34 H 3.428625 2.362596 3.044781 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2612428 0.3033118 0.2990945 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6805039613 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000825 -0.000394 -0.000715 Rot= 1.000000 0.000067 0.000014 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937141665 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004672629 0.006763835 -0.006171722 2 6 0.003741329 -0.006520372 0.007061578 3 6 0.001771429 -0.002271098 -0.000445631 4 1 -0.000560855 0.001694101 0.000100945 5 6 0.000139987 0.000081830 0.000084723 6 1 -0.000026587 0.000004545 0.000000316 7 1 0.000018947 -0.000033620 0.000010485 8 1 -0.000001544 0.000002749 0.000022150 9 14 -0.000037260 0.000140248 0.000010047 10 6 -0.000024816 -0.000015170 -0.000049675 11 1 0.000083286 -0.000070274 0.000108872 12 1 -0.000061736 0.000140889 0.000021253 13 1 -0.000042780 -0.000080286 -0.000124597 14 6 -0.000002741 0.000012751 0.000000480 15 1 0.000086495 0.000015738 -0.000008831 16 1 -0.000041994 -0.000036981 -0.000054978 17 1 -0.000028617 0.000049474 0.000065238 18 6 0.000113733 -0.000389524 -0.000101840 19 6 -0.000012733 0.000024733 0.000015057 20 6 -0.000017951 0.000041957 0.000019285 21 6 -0.000010025 0.000013526 0.000007130 22 6 -0.000011260 0.000032883 0.000010016 23 6 -0.000091848 0.000270894 0.000091869 24 1 0.000018749 -0.000062773 -0.000022092 25 1 0.000001780 -0.000012780 -0.000002803 26 1 -0.000007038 0.000014572 0.000007995 27 1 0.000007064 -0.000023431 -0.000005730 28 1 0.000007772 -0.000022982 -0.000005856 29 6 -0.000496647 0.000330011 -0.000406066 30 1 -0.000028083 -0.000069503 -0.000039287 31 1 -0.000085176 0.000026554 0.000009482 32 1 0.000070837 0.000005450 -0.000012899 33 1 -0.000217645 0.000345048 -0.000228163 34 1 0.000418557 -0.000402994 0.000033248 ------------------------------------------------------------------- Cartesian Forces: Max 0.007061578 RMS 0.001486112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011289990 RMS 0.000874503 Search for a local minimum. Step number 51 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00853023 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01129 0.00000 0.05000 0.05000 2.56061 R2 2.84022 0.00060 0.00000 0.00266 0.00266 2.84288 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86938 0.00065 0.00000 0.00286 0.00286 2.87225 R5 2.06725 0.00033 0.00000 0.00146 0.00146 2.06871 R6 2.08502 -0.00001 0.00000 -0.00005 -0.00005 2.08497 R7 2.92632 0.00004 0.00000 0.00018 0.00018 2.92650 R8 3.63913 0.00003 0.00000 0.00011 0.00011 3.63925 R9 2.07482 -0.00001 0.00000 -0.00005 -0.00005 2.07477 R10 2.06792 0.00002 0.00000 0.00008 0.00008 2.06799 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57644 0.00002 0.00000 0.00008 0.00008 3.57653 R13 3.58814 0.00004 0.00000 0.00016 0.00016 3.58830 R14 3.58798 0.00000 0.00000 0.00000 0.00000 3.58798 R15 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07170 R16 2.07110 0.00001 0.00000 0.00005 0.00005 2.07115 R17 2.07101 -0.00001 0.00000 -0.00002 -0.00002 2.07098 R18 2.07254 0.00000 0.00000 0.00002 0.00002 2.07255 R19 2.07198 0.00000 0.00000 -0.00001 -0.00001 2.07197 R20 2.06933 0.00000 0.00000 -0.00001 -0.00001 2.06931 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66187 R22 2.65818 -0.00001 0.00000 -0.00003 -0.00003 2.65815 R23 2.63678 0.00000 0.00000 -0.00001 -0.00001 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63878 0.00000 0.00000 -0.00001 -0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63653 -0.00001 0.00000 -0.00002 -0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00000 0.00000 -0.00001 -0.00001 2.63966 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07621 -0.00001 0.00000 -0.00002 -0.00002 2.07619 R33 2.07687 -0.00002 0.00000 -0.00008 -0.00008 2.07679 R34 2.07042 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17043 0.00048 0.00000 0.00213 0.00213 2.17255 A2 2.09325 0.00015 0.00000 0.00065 0.00065 2.09390 A3 2.01902 -0.00063 0.00000 -0.00277 -0.00277 2.01625 A4 2.25193 0.00028 0.00000 0.00123 0.00123 2.25316 A5 2.03534 0.00030 0.00000 0.00131 0.00131 2.03665 A6 1.99589 -0.00058 0.00000 -0.00254 -0.00254 1.99334 A7 1.88882 -0.00004 0.00000 -0.00022 -0.00022 1.88860 A8 1.90797 0.00024 0.00000 0.00034 0.00034 1.90831 A9 2.03677 -0.00005 0.00000 0.00041 0.00041 2.03717 A10 1.85016 0.00049 0.00000 0.00011 0.00011 1.85027 A11 1.85636 -0.00048 0.00000 -0.00022 -0.00022 1.85614 A12 1.91411 -0.00012 0.00000 -0.00045 -0.00045 1.91365 A13 1.93262 -0.00002 0.00000 -0.00007 -0.00007 1.93256 A14 1.95274 0.00005 0.00000 0.00024 0.00024 1.95298 A15 1.94430 -0.00001 0.00000 -0.00003 -0.00003 1.94427 A16 1.87936 -0.00001 0.00000 -0.00005 -0.00005 1.87931 A17 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A18 1.88166 -0.00002 0.00000 -0.00010 -0.00010 1.88156 A19 1.91702 0.00002 0.00000 0.00010 0.00010 1.91712 A20 1.97817 0.00002 0.00000 0.00009 0.00009 1.97826 A21 1.87199 -0.00001 0.00000 -0.00005 -0.00005 1.87194 A22 1.90689 0.00000 0.00000 0.00001 0.00001 1.90690 A23 1.92419 0.00000 0.00000 -0.00001 -0.00001 1.92418 A24 1.86454 -0.00003 0.00000 -0.00015 -0.00015 1.86439 A25 1.94225 0.00000 0.00000 0.00002 0.00002 1.94227 A26 1.91952 0.00004 0.00000 0.00016 0.00016 1.91968 A27 1.96347 -0.00002 0.00000 -0.00009 -0.00009 1.96338 A28 1.88177 -0.00002 0.00000 -0.00007 -0.00007 1.88170 A29 1.87994 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87367 -0.00001 0.00000 -0.00003 -0.00003 1.87364 A31 1.90975 0.00000 0.00000 0.00002 0.00002 1.90978 A32 1.96005 -0.00002 0.00000 -0.00009 -0.00009 1.95996 A33 1.96148 0.00004 0.00000 0.00018 0.00018 1.96166 A34 1.87438 0.00000 0.00000 -0.00001 -0.00001 1.87437 A35 1.87472 -0.00001 0.00000 -0.00006 -0.00006 1.87466 A36 1.87951 -0.00001 0.00000 -0.00005 -0.00005 1.87946 A37 2.10140 0.00001 0.00000 0.00003 0.00003 2.10143 A38 2.13660 0.00000 0.00000 -0.00002 -0.00002 2.13658 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04510 A40 2.12310 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09197 0.00000 0.00000 0.00000 0.00000 2.09198 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09038 0.00000 0.00000 -0.00001 -0.00001 2.09038 A54 2.07081 0.00000 0.00000 0.00000 0.00000 2.07080 A55 1.94468 0.00010 0.00000 0.00045 0.00045 1.94513 A56 1.94442 0.00008 0.00000 0.00034 0.00034 1.94476 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88417 -0.00001 0.00000 -0.00006 -0.00006 1.88411 A60 1.88267 0.00000 0.00000 -0.00002 -0.00002 1.88266 D1 3.12239 -0.00039 0.00000 -0.00019 -0.00019 3.12220 D2 -0.02804 0.00039 0.00000 0.00021 0.00021 -0.02784 D3 0.01602 -0.00041 0.00000 -0.00029 -0.00029 0.01573 D4 -3.13441 0.00037 0.00000 0.00010 0.00010 -3.13431 D5 2.16147 -0.00009 0.00000 -0.00038 -0.00038 2.16109 D6 -2.04915 -0.00006 0.00000 -0.00026 -0.00026 -2.04940 D7 0.05512 -0.00008 0.00000 -0.00033 -0.00033 0.05478 D8 -1.01399 -0.00005 0.00000 -0.00022 -0.00022 -1.01422 D9 1.05857 -0.00002 0.00000 -0.00010 -0.00010 1.05848 D10 -3.12035 -0.00004 0.00000 -0.00017 -0.00017 -3.12052 D11 -1.39626 0.00134 0.00000 0.00000 0.00000 -1.39626 D12 2.87935 0.00065 0.00000 -0.00019 -0.00019 2.87915 D13 0.69527 0.00065 0.00000 -0.00019 -0.00019 0.69509 D14 1.75400 0.00057 0.00000 -0.00040 -0.00040 1.75360 D15 -0.25358 -0.00011 0.00000 -0.00060 -0.00060 -0.25417 D16 -2.43765 -0.00012 0.00000 -0.00059 -0.00059 -2.43824 D17 0.96965 0.00008 0.00000 -0.00024 -0.00024 0.96941 D18 3.06632 0.00009 0.00000 -0.00020 -0.00020 3.06612 D19 -1.10919 0.00010 0.00000 -0.00019 -0.00019 -1.10938 D20 -1.06262 -0.00025 0.00000 -0.00022 -0.00022 -1.06284 D21 1.03404 -0.00024 0.00000 -0.00017 -0.00017 1.03387 D22 -3.14147 -0.00024 0.00000 -0.00016 -0.00016 3.14156 D23 -3.06001 0.00011 0.00000 0.00020 0.00020 -3.05981 D24 -0.96335 0.00012 0.00000 0.00024 0.00024 -0.96310 D25 1.14433 0.00012 0.00000 0.00026 0.00026 1.14459 D26 1.05091 0.00017 0.00000 0.00000 0.00000 1.05091 D27 -1.08738 0.00013 0.00000 -0.00016 -0.00016 -1.08754 D28 -3.14097 0.00017 0.00000 0.00001 0.00001 -3.14096 D29 -3.12347 -0.00028 0.00000 -0.00019 -0.00019 -3.12366 D30 1.02142 -0.00032 0.00000 -0.00034 -0.00034 1.02108 D31 -1.03217 -0.00028 0.00000 -0.00017 -0.00017 -1.03234 D32 -1.13007 -0.00002 0.00000 -0.00039 -0.00039 -1.13046 D33 3.01482 -0.00005 0.00000 -0.00055 -0.00055 3.01427 D34 0.96124 -0.00001 0.00000 -0.00038 -0.00038 0.96086 D35 -3.06228 -0.00012 0.00000 -0.00052 -0.00052 -3.06280 D36 -0.97820 -0.00011 0.00000 -0.00050 -0.00050 -0.97870 D37 1.10940 -0.00011 0.00000 -0.00049 -0.00049 1.10892 D38 -0.88232 -0.00008 0.00000 -0.00033 -0.00033 -0.88266 D39 1.20176 -0.00007 0.00000 -0.00031 -0.00031 1.20145 D40 -2.99383 -0.00007 0.00000 -0.00029 -0.00029 -2.99412 D41 1.16170 -0.00012 0.00000 -0.00052 -0.00052 1.16119 D42 -3.03740 -0.00011 0.00000 -0.00049 -0.00049 -3.03789 D43 -0.94980 -0.00011 0.00000 -0.00048 -0.00048 -0.95028 D44 -2.92633 0.00009 0.00000 0.00038 0.00038 -2.92595 D45 -0.84663 0.00007 0.00000 0.00032 0.00032 -0.84630 D46 1.27582 0.00007 0.00000 0.00033 0.00033 1.27615 D47 1.21296 0.00004 0.00000 0.00017 0.00017 1.21314 D48 -2.99052 0.00003 0.00000 0.00012 0.00012 -2.99041 D49 -0.86808 0.00003 0.00000 0.00013 0.00013 -0.86795 D50 -0.86841 0.00006 0.00000 0.00027 0.00027 -0.86814 D51 1.21129 0.00005 0.00000 0.00021 0.00021 1.21150 D52 -2.94944 0.00005 0.00000 0.00022 0.00022 -2.94923 D53 1.25297 -0.00002 0.00000 -0.00010 -0.00010 1.25287 D54 -1.87503 -0.00015 0.00000 -0.00068 -0.00068 -1.87570 D55 -2.94350 0.00000 0.00000 -0.00001 -0.00001 -2.94351 D56 0.21169 -0.00013 0.00000 -0.00059 -0.00059 0.21110 D57 -0.87337 -0.00002 0.00000 -0.00009 -0.00009 -0.87346 D58 2.28182 -0.00015 0.00000 -0.00067 -0.00067 2.28115 D59 -3.12633 -0.00011 0.00000 -0.00050 -0.00050 -3.12684 D60 0.01816 -0.00011 0.00000 -0.00047 -0.00047 0.01770 D61 0.00236 0.00001 0.00000 0.00004 0.00004 0.00241 D62 -3.13633 0.00002 0.00000 0.00008 0.00008 -3.13625 D63 3.12810 0.00012 0.00000 0.00053 0.00053 3.12862 D64 -0.01863 0.00012 0.00000 0.00055 0.00055 -0.01808 D65 -0.00032 -0.00001 0.00000 -0.00004 -0.00004 -0.00035 D66 3.13615 0.00000 0.00000 -0.00001 -0.00001 3.13614 D67 -0.00197 -0.00001 0.00000 -0.00005 -0.00005 -0.00202 D68 -3.14105 -0.00001 0.00000 -0.00005 -0.00005 -3.14110 D69 3.13676 -0.00002 0.00000 -0.00009 -0.00009 3.13668 D70 -0.00232 -0.00002 0.00000 -0.00009 -0.00009 -0.00240 D71 -0.00054 0.00001 0.00000 0.00004 0.00004 -0.00050 D72 -3.14051 0.00001 0.00000 0.00004 0.00004 -3.14047 D73 3.13854 0.00001 0.00000 0.00004 0.00004 3.13858 D74 -0.00143 0.00001 0.00000 0.00004 0.00004 -0.00140 D75 0.00254 -0.00001 0.00000 -0.00004 -0.00004 0.00251 D76 -3.13810 -0.00001 0.00000 -0.00003 -0.00003 -3.13813 D77 -3.14067 -0.00001 0.00000 -0.00003 -0.00003 -3.14070 D78 0.00187 -0.00001 0.00000 -0.00003 -0.00003 0.00185 D79 -0.00212 0.00001 0.00000 0.00003 0.00003 -0.00209 D80 -3.13864 0.00000 0.00000 0.00001 0.00001 -3.13863 D81 3.13852 0.00001 0.00000 0.00003 0.00003 3.13855 D82 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 Item Value Threshold Converged? Maximum Force 0.011290 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.029738 0.001800 NO RMS Displacement 0.008537 0.001200 NO Predicted change in Energy=-4.104133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352910 0.691535 0.304084 2 6 0 0.448504 -0.185280 0.956003 3 6 0 1.522181 0.088369 1.996443 4 1 0 2.435798 0.415261 1.471322 5 6 0 1.891164 -1.234187 2.712666 6 1 0 2.196670 -1.997820 1.985369 7 1 0 2.715924 -1.099368 3.419180 8 1 0 1.036634 -1.640555 3.268086 9 14 0 1.133679 1.446759 3.305096 10 6 0 -0.408753 0.966489 4.291118 11 1 0 -0.698123 1.760763 4.989156 12 1 0 -1.250439 0.795399 3.610297 13 1 0 -0.266077 0.048014 4.871703 14 6 0 0.881999 3.170201 2.548774 15 1 0 0.885863 3.922711 3.346627 16 1 0 1.678892 3.435639 1.844018 17 1 0 -0.072786 3.258330 2.019891 18 6 0 2.638698 1.566419 4.456433 19 6 0 3.842592 2.137000 3.999006 20 6 0 4.969605 2.222251 4.817234 21 6 0 4.920120 1.737069 6.125673 22 6 0 3.739374 1.169569 6.605583 23 6 0 2.616855 1.086314 5.778418 24 1 0 1.707485 0.642205 6.176677 25 1 0 3.691022 0.792194 7.624189 26 1 0 5.795771 1.802646 6.766523 27 1 0 5.884860 2.668625 4.435960 28 1 0 3.906562 2.527039 2.984455 29 6 0 -1.372864 0.305029 -0.732009 30 1 0 -2.375271 0.665402 -0.462956 31 1 0 -1.136632 0.744243 -1.711329 32 1 0 -1.426765 -0.782267 -0.855410 33 1 0 -0.259283 1.759948 0.494853 34 1 0 0.313525 -1.245314 0.718279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596893 1.519929 0.000000 4 H 3.035731 2.139051 1.103316 0.000000 5 C 3.813861 2.503466 1.548638 2.135004 0.000000 6 H 4.069362 2.720475 2.192543 2.478787 1.097922 7 H 4.725346 3.470445 2.204523 2.483288 1.094334 8 H 4.019301 2.794539 2.200456 3.067963 1.097199 9 Si 3.433129 2.941301 1.925806 2.474314 2.848197 10 C 3.996893 3.631040 3.124921 4.043089 3.553041 11 H 4.817916 4.622571 4.084481 4.899693 4.566896 12 H 3.427446 3.300517 3.285093 4.278792 3.846379 13 H 4.613545 3.987199 3.386239 4.358622 3.310463 14 C 3.564746 3.739530 3.195714 3.341390 4.521494 15 H 4.607833 4.773045 4.114617 4.268638 5.292082 16 H 3.745627 3.926001 3.354402 3.136000 4.754670 17 H 3.100145 3.641710 3.548679 3.831053 4.951742 18 C 5.192026 4.485355 3.079414 3.205811 3.382739 19 C 5.774430 5.115924 3.686658 3.366398 4.102151 20 C 7.144282 6.414488 4.939134 4.569520 5.084581 21 C 7.923943 7.100441 5.595957 5.438935 5.445324 22 C 7.528889 6.677065 5.227724 5.350600 4.934442 23 C 6.240487 5.438234 4.061716 4.362816 3.912823 24 H 6.223745 5.433710 4.220832 4.766792 3.943850 25 H 8.363459 7.478910 6.072130 6.290901 5.609703 26 H 8.989102 8.142927 6.629930 6.422882 6.395473 27 H 7.738931 7.057539 5.625116 5.075703 5.843911 28 H 5.356917 4.840398 3.550852 2.985351 4.275806 29 C 1.504388 2.531238 3.984053 4.401446 4.988873 30 H 2.163095 3.272737 4.644539 5.191376 5.647609 31 H 2.163074 3.239031 4.609450 4.795806 5.714321 32 H 2.160945 2.674741 4.193728 4.665527 4.893266 33 H 1.089342 2.120739 2.867502 3.166250 4.302088 34 H 2.089755 1.094716 2.207547 2.797968 2.542960 6 7 8 9 10 6 H 0.000000 7 H 1.769931 0.000000 8 H 1.765980 1.770798 0.000000 9 Si 3.838848 2.999879 3.089060 0.000000 10 C 4.570759 3.845991 3.151573 1.892616 0.000000 11 H 5.615115 4.722382 4.188129 2.508018 1.096296 12 H 4.724937 4.399853 3.358822 2.490268 1.096004 13 H 4.310625 3.509792 2.668315 2.523898 1.095916 14 C 5.362297 4.727590 4.866692 1.898846 3.091626 15 H 6.214815 5.345621 5.565863 2.488670 3.362639 16 H 5.459904 4.911503 5.311140 2.527380 4.055029 17 H 5.725272 5.359519 5.175700 2.527667 3.244053 18 C 4.359512 2.861517 3.776699 1.898678 3.110338 19 C 4.884724 3.475580 4.762096 2.880304 4.419203 20 C 5.789441 4.250504 5.726202 4.195507 5.548015 21 C 6.205538 4.497662 5.886902 4.730441 5.688258 22 C 5.810221 4.043351 5.132298 4.214225 4.754466 23 C 4.906696 3.217612 4.029228 2.906382 3.373533 24 H 4.977560 3.413769 3.757783 3.036864 2.852886 25 H 6.466341 4.712847 5.651520 5.061919 5.286577 26 H 7.089183 5.395540 6.836964 5.817494 6.732229 27 H 6.433029 5.027303 6.590771 5.034435 6.521336 28 H 4.939256 3.841540 5.068113 2.993108 4.771229 29 C 5.042701 5.993570 5.058827 4.887179 5.157406 30 H 5.830068 6.641209 5.556906 5.207827 5.153548 31 H 5.682903 6.675568 5.933373 5.550888 6.050501 32 H 4.762024 5.961085 4.879366 5.369751 5.530031 33 H 4.730134 5.057592 4.575330 3.152125 3.881178 34 H 2.391238 3.617690 2.679667 3.822503 4.263676 11 12 13 14 15 11 H 0.000000 12 H 1.771507 0.000000 13 H 1.770302 1.765984 0.000000 14 C 3.230908 3.363601 4.057355 0.000000 15 H 3.143395 3.796497 4.320429 1.096748 0.000000 16 H 4.283375 4.321064 4.942245 1.096438 1.767474 17 H 3.383827 3.159475 4.298409 1.095034 1.766533 18 C 3.384661 4.054109 3.303895 3.049143 3.139460 19 C 4.662621 5.281094 4.691122 3.454820 3.515196 20 C 5.689083 6.494732 5.669448 4.770014 4.661673 21 C 5.732092 6.729759 5.596605 5.581621 5.364266 22 C 4.759592 5.831807 4.506425 5.350216 5.132553 23 C 3.473743 4.443123 3.195543 4.216979 4.117655 24 H 2.906601 3.919068 2.439461 4.498208 4.409758 25 H 5.210194 6.366269 4.877358 6.269399 5.997216 26 H 6.732863 7.786231 6.589012 6.618517 6.348036 27 H 6.668276 7.423153 6.700113 5.370444 5.267765 28 H 5.080269 5.475849 5.207513 3.122732 3.347192 29 C 5.941900 4.371621 5.717746 4.904809 5.901249 30 H 5.808457 4.227710 5.769614 5.094540 5.979797 31 H 6.791325 5.323088 6.676743 5.301756 6.306827 32 H 6.415362 4.739478 5.902235 5.704459 6.718793 33 H 4.515678 3.408627 4.699743 2.740425 3.757860 34 H 5.319805 3.869659 4.388572 4.813589 5.826171 16 17 18 19 20 16 H 0.000000 17 H 1.769392 0.000000 18 C 3.352599 4.018886 0.000000 19 C 3.318438 4.528185 1.408604 0.000000 20 C 4.597946 5.858693 2.448146 1.395322 0.000000 21 C 5.632341 6.640843 2.832026 2.417380 1.396375 22 C 5.661550 6.318548 2.447002 2.782233 2.412426 23 C 4.677457 5.106696 1.406634 2.402640 2.783821 24 H 5.155194 5.224207 2.163461 3.396372 3.871183 25 H 6.666847 7.187227 3.426585 3.869552 3.399829 26 H 6.621662 7.686969 3.919111 3.403800 2.158321 27 H 4.999664 6.455904 3.428243 2.155091 1.087342 28 H 2.662454 4.159373 2.167255 1.088823 2.140569 29 C 5.074431 4.240889 6.678597 7.275960 8.642728 30 H 5.425181 4.264884 7.081815 7.793364 9.178855 31 H 5.273641 4.623246 7.278075 7.703269 9.060506 32 H 5.892601 5.140723 7.089428 7.736510 9.061984 33 H 2.895636 2.146082 4.912216 5.408015 6.799850 34 H 5.004282 4.703854 5.223606 5.887064 7.106652 21 22 23 24 25 21 C 0.000000 22 C 1.395182 0.000000 23 C 2.418491 1.396847 0.000000 24 H 3.394459 2.142579 1.087564 0.000000 25 H 2.156159 1.087340 2.155740 2.460123 0.000000 26 H 1.087085 2.157651 3.405142 4.290527 2.487282 27 H 2.157232 3.399639 3.871145 4.958522 4.301014 28 H 3.393907 3.870819 3.397832 4.310316 4.958153 29 C 9.417016 8.984579 7.675540 7.571802 9.782961 30 H 9.888439 9.359877 8.003326 7.794496 10.110287 31 H 9.954323 9.650251 8.384628 8.385705 10.510016 32 H 9.765527 9.282513 7.990627 7.829616 10.028672 33 H 7.650678 7.326583 6.053264 6.115607 8.207855 34 H 7.704235 7.226924 6.028832 5.941377 7.953019 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289277 2.457759 0.000000 29 C 10.481420 9.217866 6.828013 0.000000 30 H 10.969258 9.810303 7.403496 1.098671 0.000000 31 H 11.002382 9.528576 7.117763 1.098991 1.760363 32 H 10.813910 9.662666 7.358018 1.095603 1.774663 33 H 8.717760 7.355849 4.913330 2.205004 2.567652 34 H 8.713572 7.757567 5.681207 2.711237 3.503681 31 32 33 34 31 H 0.000000 32 H 1.773980 0.000000 33 H 2.582370 3.106297 0.000000 34 H 3.458943 2.391552 3.067512 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605314 0.3023422 0.2981252 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5835797582 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000774 0.000145 0.000764 Rot= 1.000000 -0.000052 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936920474 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011352481 -0.011108903 0.007014915 2 6 -0.012292030 0.011472908 -0.006112590 3 6 0.000723904 -0.001815632 -0.001339140 4 1 -0.000544446 0.001741258 0.000073197 5 6 -0.000089265 -0.000036315 -0.000085022 6 1 -0.000006681 -0.000026124 -0.000009361 7 1 -0.000000657 0.000051295 -0.000055380 8 1 0.000022264 0.000026784 0.000005137 9 14 -0.000248227 0.000279197 -0.000048284 10 6 -0.000034016 -0.000032004 -0.000067907 11 1 0.000102954 -0.000063851 0.000117306 12 1 -0.000002245 0.000139356 -0.000001807 13 1 -0.000045481 -0.000088261 -0.000104286 14 6 0.000021255 -0.000032756 -0.000033110 15 1 0.000090603 -0.000002801 -0.000005859 16 1 -0.000036340 -0.000029622 -0.000057145 17 1 -0.000037724 -0.000012540 0.000051629 18 6 0.000109924 -0.000383595 -0.000106561 19 6 -0.000002069 0.000020689 0.000004439 20 6 -0.000012641 0.000044798 0.000014154 21 6 -0.000000674 0.000013465 0.000008022 22 6 -0.000013731 0.000029825 0.000018131 23 6 -0.000098457 0.000253486 0.000102035 24 1 0.000018202 -0.000061095 -0.000021959 25 1 0.000000936 -0.000011583 -0.000002641 26 1 -0.000006767 0.000014022 0.000007243 27 1 0.000005903 -0.000021371 -0.000005193 28 1 0.000007971 -0.000022523 -0.000007843 29 6 0.000801264 -0.000567766 0.000746070 30 1 0.000023519 -0.000011284 0.000137989 31 1 0.000068160 0.000086793 0.000017645 32 1 -0.000007486 0.000002204 -0.000092960 33 1 0.000462237 -0.000577263 0.000301750 34 1 -0.000332641 0.000729211 -0.000462615 ------------------------------------------------------------------- Cartesian Forces: Max 0.012292030 RMS 0.002493349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019303302 RMS 0.001476727 Search for a local minimum. Step number 52 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00844669 RMS(Int)= 0.00000963 Iteration 2 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01930 0.00000 -0.05000 -0.05000 2.51061 R2 2.84288 -0.00103 0.00000 -0.00267 -0.00267 2.84021 R3 2.05856 -0.00047 0.00000 -0.00123 -0.00123 2.05733 R4 2.87225 -0.00112 0.00000 -0.00289 -0.00289 2.86936 R5 2.06871 -0.00056 0.00000 -0.00146 -0.00146 2.06725 R6 2.08497 0.00003 0.00000 0.00007 0.00007 2.08504 R7 2.92650 -0.00009 0.00000 -0.00024 -0.00024 2.92626 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63913 R9 2.07477 0.00002 0.00000 0.00006 0.00006 2.07483 R10 2.06799 -0.00003 0.00000 -0.00008 -0.00008 2.06791 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57653 -0.00004 0.00000 -0.00010 -0.00010 3.57643 R13 3.58830 -0.00006 0.00000 -0.00015 -0.00015 3.58815 R14 3.58798 0.00001 0.00000 0.00002 0.00002 3.58800 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R16 2.07115 -0.00002 0.00000 -0.00005 -0.00005 2.07110 R17 2.07098 0.00001 0.00000 0.00003 0.00003 2.07101 R18 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R19 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R20 2.06931 0.00001 0.00000 0.00002 0.00002 2.06933 R21 2.66187 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65815 0.00001 0.00000 0.00003 0.00003 2.65818 R23 2.63678 0.00000 0.00000 0.00000 0.00000 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 0.00001 0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 0.00001 0.00000 0.00002 0.00002 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 0.00001 0.00000 0.00001 0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07619 0.00001 0.00000 0.00003 0.00003 2.07621 R33 2.07679 0.00003 0.00000 0.00008 0.00008 2.07687 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17255 -0.00082 0.00000 -0.00212 -0.00212 2.17043 A2 2.09390 -0.00025 0.00000 -0.00064 -0.00064 2.09326 A3 2.01625 0.00107 0.00000 0.00276 0.00276 2.01901 A4 2.25316 -0.00047 0.00000 -0.00122 -0.00122 2.25194 A5 2.03665 -0.00050 0.00000 -0.00130 -0.00130 2.03535 A6 1.99334 0.00097 0.00000 0.00253 0.00253 1.99587 A7 1.88860 0.00006 0.00000 0.00015 0.00015 1.88875 A8 1.90831 0.00008 0.00000 -0.00021 -0.00021 1.90810 A9 2.03717 -0.00026 0.00000 -0.00031 -0.00031 2.03686 A10 1.85027 0.00048 0.00000 0.00004 0.00004 1.85031 A11 1.85614 -0.00051 0.00000 -0.00022 -0.00022 1.85592 A12 1.91365 0.00021 0.00000 0.00059 0.00059 1.91424 A13 1.93256 0.00003 0.00000 0.00009 0.00009 1.93265 A14 1.95298 -0.00010 0.00000 -0.00025 -0.00025 1.95273 A15 1.94427 0.00000 0.00000 0.00001 0.00001 1.94428 A16 1.87931 0.00002 0.00000 0.00006 0.00006 1.87938 A17 1.86967 0.00000 0.00000 -0.00001 -0.00001 1.86967 A18 1.88156 0.00004 0.00000 0.00010 0.00010 1.88166 A19 1.91712 0.00004 0.00000 0.00010 0.00010 1.91722 A20 1.97826 -0.00007 0.00000 -0.00019 -0.00019 1.97807 A21 1.87194 0.00001 0.00000 0.00002 0.00002 1.87196 A22 1.90690 0.00004 0.00000 0.00011 0.00011 1.90700 A23 1.92418 -0.00003 0.00000 -0.00007 -0.00007 1.92412 A24 1.86439 0.00001 0.00000 0.00002 0.00002 1.86440 A25 1.94227 -0.00001 0.00000 -0.00002 -0.00002 1.94225 A26 1.91968 -0.00004 0.00000 -0.00010 -0.00010 1.91959 A27 1.96338 0.00001 0.00000 0.00002 0.00002 1.96340 A28 1.88170 0.00003 0.00000 0.00008 0.00008 1.88177 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87364 0.00001 0.00000 0.00004 0.00004 1.87368 A31 1.90978 0.00000 0.00000 -0.00001 -0.00001 1.90977 A32 1.95996 0.00000 0.00000 0.00001 0.00001 1.95997 A33 1.96166 -0.00004 0.00000 -0.00011 -0.00011 1.96155 A34 1.87437 0.00000 0.00000 0.00000 0.00000 1.87437 A35 1.87466 0.00003 0.00000 0.00008 0.00008 1.87474 A36 1.87946 0.00001 0.00000 0.00003 0.00003 1.87949 A37 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A38 2.13658 0.00000 0.00000 0.00000 0.00000 2.13658 A39 2.04510 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12310 A41 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A54 2.07080 0.00000 0.00000 0.00001 0.00001 2.07081 A55 1.94513 -0.00017 0.00000 -0.00045 -0.00045 1.94468 A56 1.94476 -0.00013 0.00000 -0.00035 -0.00035 1.94441 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88411 0.00002 0.00000 0.00005 0.00005 1.88417 A60 1.88266 0.00001 0.00000 0.00002 0.00002 1.88268 D1 3.12220 -0.00035 0.00000 -0.00003 -0.00003 3.12217 D2 -0.02784 0.00037 0.00000 0.00008 0.00008 -0.02775 D3 0.01573 -0.00038 0.00000 -0.00010 -0.00010 0.01563 D4 -3.13431 0.00034 0.00000 0.00001 0.00001 -3.13430 D5 2.16109 -0.00003 0.00000 -0.00009 -0.00009 2.16100 D6 -2.04940 -0.00008 0.00000 -0.00021 -0.00021 -2.04962 D7 0.05478 -0.00005 0.00000 -0.00013 -0.00013 0.05465 D8 -1.01422 -0.00003 0.00000 -0.00008 -0.00008 -1.01429 D9 1.05848 -0.00008 0.00000 -0.00020 -0.00020 1.05827 D10 -3.12052 -0.00005 0.00000 -0.00012 -0.00012 -3.12065 D11 -1.39626 0.00132 0.00000 0.00000 0.00000 -1.39626 D12 2.87915 0.00068 0.00000 -0.00001 -0.00001 2.87914 D13 0.69509 0.00053 0.00000 -0.00039 -0.00039 0.69470 D14 1.75360 0.00062 0.00000 -0.00010 -0.00010 1.75350 D15 -0.25417 -0.00002 0.00000 -0.00011 -0.00011 -0.25428 D16 -2.43824 -0.00017 0.00000 -0.00049 -0.00049 -2.43872 D17 0.96941 0.00016 0.00000 0.00006 0.00006 0.96947 D18 3.06612 0.00015 0.00000 0.00003 0.00003 3.06615 D19 -1.10938 0.00014 0.00000 0.00000 0.00000 -1.10938 D20 -1.06284 -0.00021 0.00000 -0.00003 -0.00003 -1.06287 D21 1.03387 -0.00022 0.00000 -0.00005 -0.00005 1.03382 D22 3.14156 -0.00023 0.00000 -0.00009 -0.00009 3.14147 D23 -3.05981 0.00004 0.00000 -0.00007 -0.00007 -3.05988 D24 -0.96310 0.00003 0.00000 -0.00009 -0.00009 -0.96319 D25 1.14459 0.00001 0.00000 -0.00013 -0.00013 1.14446 D26 1.05091 0.00016 0.00000 -0.00002 -0.00002 1.05089 D27 -1.08754 0.00013 0.00000 -0.00010 -0.00010 -1.08764 D28 -3.14096 0.00016 0.00000 -0.00003 -0.00003 -3.14099 D29 -3.12366 -0.00032 0.00000 -0.00020 -0.00020 -3.12387 D30 1.02108 -0.00035 0.00000 -0.00028 -0.00028 1.02079 D31 -1.03234 -0.00032 0.00000 -0.00021 -0.00021 -1.03255 D32 -1.13046 0.00007 0.00000 0.00001 0.00001 -1.13046 D33 3.01427 0.00004 0.00000 -0.00007 -0.00007 3.01420 D34 0.96086 0.00007 0.00000 0.00000 0.00000 0.96086 D35 -3.06280 -0.00008 0.00000 -0.00021 -0.00021 -3.06302 D36 -0.97870 -0.00007 0.00000 -0.00019 -0.00019 -0.97889 D37 1.10892 -0.00008 0.00000 -0.00020 -0.00020 1.10872 D38 -0.88266 -0.00012 0.00000 -0.00030 -0.00030 -0.88296 D39 1.20145 -0.00011 0.00000 -0.00029 -0.00029 1.20117 D40 -2.99412 -0.00011 0.00000 -0.00029 -0.00029 -2.99441 D41 1.16119 -0.00010 0.00000 -0.00026 -0.00026 1.16093 D42 -3.03789 -0.00009 0.00000 -0.00024 -0.00024 -3.03813 D43 -0.95028 -0.00010 0.00000 -0.00025 -0.00025 -0.95052 D44 -2.92595 0.00007 0.00000 0.00018 0.00018 -2.92576 D45 -0.84630 0.00007 0.00000 0.00018 0.00018 -0.84612 D46 1.27615 0.00006 0.00000 0.00015 0.00015 1.27630 D47 1.21314 0.00004 0.00000 0.00010 0.00010 1.21324 D48 -2.99041 0.00004 0.00000 0.00010 0.00010 -2.99030 D49 -0.86795 0.00003 0.00000 0.00007 0.00007 -0.86788 D50 -0.86814 0.00004 0.00000 0.00011 0.00011 -0.86802 D51 1.21150 0.00004 0.00000 0.00011 0.00011 1.21162 D52 -2.94923 0.00003 0.00000 0.00009 0.00009 -2.94914 D53 1.25287 -0.00006 0.00000 -0.00015 -0.00015 1.25272 D54 -1.87570 -0.00018 0.00000 -0.00047 -0.00047 -1.87617 D55 -2.94351 -0.00002 0.00000 -0.00005 -0.00005 -2.94356 D56 0.21110 -0.00014 0.00000 -0.00037 -0.00037 0.21073 D57 -0.87346 0.00002 0.00000 0.00005 0.00005 -0.87341 D58 2.28115 -0.00011 0.00000 -0.00027 -0.00027 2.28088 D59 -3.12684 -0.00011 0.00000 -0.00028 -0.00028 -3.12712 D60 0.01770 -0.00010 0.00000 -0.00026 -0.00026 0.01744 D61 0.00241 0.00001 0.00000 0.00002 0.00002 0.00243 D62 -3.13625 0.00002 0.00000 0.00004 0.00004 -3.13621 D63 3.12862 0.00011 0.00000 0.00029 0.00029 3.12892 D64 -0.01808 0.00012 0.00000 0.00031 0.00031 -0.01777 D65 -0.00035 -0.00001 0.00000 -0.00002 -0.00002 -0.00037 D66 3.13614 0.00000 0.00000 0.00000 0.00000 3.13613 D67 -0.00202 -0.00001 0.00000 -0.00003 -0.00003 -0.00204 D68 -3.14110 -0.00001 0.00000 -0.00003 -0.00003 -3.14112 D69 3.13668 -0.00002 0.00000 -0.00005 -0.00005 3.13663 D70 -0.00240 -0.00002 0.00000 -0.00005 -0.00005 -0.00245 D71 -0.00050 0.00001 0.00000 0.00002 0.00002 -0.00047 D72 -3.14047 0.00001 0.00000 0.00002 0.00002 -3.14045 D73 3.13858 0.00001 0.00000 0.00002 0.00002 3.13861 D74 -0.00140 0.00001 0.00000 0.00002 0.00002 -0.00137 D75 0.00251 -0.00001 0.00000 -0.00002 -0.00002 0.00249 D76 -3.13813 -0.00001 0.00000 -0.00002 -0.00002 -3.13815 D77 -3.14070 -0.00001 0.00000 -0.00002 -0.00002 -3.14072 D78 0.00185 -0.00001 0.00000 -0.00001 -0.00001 0.00183 D79 -0.00209 0.00001 0.00000 0.00002 0.00002 -0.00207 D80 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D81 3.13855 0.00001 0.00000 0.00001 0.00001 3.13856 D82 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 Item Value Threshold Converged? Maximum Force 0.019303 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.029972 0.001800 NO RMS Displacement 0.008441 0.001200 NO Predicted change in Energy=-1.795947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340480 0.683588 0.316988 2 6 0 0.444556 -0.178802 0.953434 3 6 0 1.518029 0.092296 1.992520 4 1 0 2.431568 0.419560 1.467412 5 6 0 1.886518 -1.231667 2.706113 6 1 0 2.191087 -1.994301 1.977331 7 1 0 2.711797 -1.098409 3.412252 8 1 0 1.032100 -1.638407 3.261369 9 14 0 1.130938 1.449293 3.302947 10 6 0 -0.411353 0.968988 4.289075 11 1 0 -0.699702 1.762583 4.988315 12 1 0 -1.253433 0.799511 3.608382 13 1 0 -0.269157 0.049617 4.868386 14 6 0 0.880276 3.173645 2.548557 15 1 0 0.885115 3.925314 3.347183 16 1 0 1.677046 3.439191 1.843692 17 1 0 -0.074711 3.262955 2.020217 18 6 0 2.636474 1.566591 4.453866 19 6 0 3.840625 2.136800 3.996612 20 6 0 4.967904 2.220633 4.814623 21 6 0 4.918437 1.734390 6.122676 22 6 0 3.737445 1.167229 6.602414 23 6 0 2.614653 1.085388 5.775466 24 1 0 1.705101 0.641522 6.173580 25 1 0 3.689116 0.789022 7.620713 26 1 0 5.794290 1.798881 6.763361 27 1 0 5.883353 2.666728 4.433487 28 1 0 3.904579 2.527684 2.982383 29 6 0 -1.360031 0.298389 -0.717940 30 1 0 -2.362165 0.658523 -0.447490 31 1 0 -1.124202 0.738969 -1.696790 32 1 0 -1.414127 -0.788742 -0.842822 33 1 0 -0.244770 1.750621 0.510713 34 1 0 0.307000 -1.236955 0.712387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571203 1.518399 0.000000 4 H 3.012878 2.137855 1.103355 0.000000 5 C 3.786243 2.501932 1.548508 2.134949 0.000000 6 H 4.041863 2.719333 2.192516 2.478825 1.097951 7 H 4.698145 3.468695 2.204201 2.482974 1.094293 8 H 3.993122 2.793246 2.200328 3.067902 1.097169 9 Si 3.415746 2.939732 1.925747 2.474102 2.848624 10 C 3.982957 3.629945 3.124943 4.043001 3.553712 11 H 4.807761 4.621532 4.084480 4.899523 4.567550 12 H 3.417630 3.299849 3.285143 4.278708 3.846955 13 H 4.595893 3.986027 3.386216 4.358600 3.311201 14 C 3.559568 3.738069 3.195405 3.340713 4.521517 15 H 4.603580 4.771571 4.114332 4.267947 5.292281 16 H 3.740933 3.924470 3.353974 3.135134 4.754426 17 H 3.102379 3.640515 3.548333 3.830394 4.951616 18 C 5.172592 4.483740 3.079398 3.205710 3.383389 19 C 5.756135 5.114315 3.686575 3.366186 4.102498 20 C 7.125319 6.413014 4.939203 4.569540 5.085188 21 C 7.903569 7.099083 5.596199 5.439190 5.446369 22 C 7.507993 6.675769 5.228041 5.350941 4.935767 23 C 6.220067 5.436864 4.061958 4.363047 3.914059 24 H 6.203696 5.432479 4.221127 4.767079 3.945260 25 H 8.342251 7.477731 6.072529 6.291347 5.611225 26 H 8.968556 8.141629 6.630216 6.423200 6.396574 27 H 7.721043 7.056084 5.625129 5.075647 5.844313 28 H 5.340930 4.838745 3.550572 2.984809 4.275700 29 C 1.502977 2.505541 3.958825 4.377975 4.960372 30 H 2.161542 3.246749 4.618459 5.167574 5.618659 31 H 2.161618 3.213564 4.583729 4.770502 5.686246 32 H 2.160008 2.655798 4.172880 4.646132 4.866763 33 H 1.088691 2.096150 2.837825 3.138436 4.272729 34 H 2.064959 1.093944 2.207315 2.797837 2.543590 6 7 8 9 10 6 H 0.000000 7 H 1.769961 0.000000 8 H 1.765975 1.770804 0.000000 9 Si 3.839208 3.000308 3.089561 0.000000 10 C 4.571427 3.846689 3.152499 1.892564 0.000000 11 H 5.615769 4.723089 4.189059 2.507959 1.096300 12 H 4.725508 4.400410 3.359691 2.490126 1.095976 13 H 4.311450 3.510609 2.669306 2.523877 1.095932 14 C 5.362107 4.727671 4.866929 1.898770 3.091637 15 H 6.214814 5.345914 5.566325 2.488588 3.362715 16 H 5.459390 4.911303 5.311099 2.527322 4.055022 17 H 5.724895 5.359467 5.175794 2.527520 3.243968 18 C 4.360223 2.862316 3.777311 1.898687 3.110231 19 C 4.885127 3.475960 4.762414 2.880320 4.419121 20 C 5.790217 4.251200 5.726723 4.195527 5.547903 21 C 6.206889 4.498934 5.887823 4.730466 5.688110 22 C 5.811875 4.045022 5.133524 4.214252 4.754299 23 C 4.908129 3.219190 4.030412 2.906405 3.373369 24 H 4.979182 3.415512 3.759253 3.036888 2.852713 25 H 6.468288 4.714731 5.652966 5.061949 5.286402 26 H 7.090655 5.396849 6.837935 5.817519 6.732074 27 H 6.433562 5.027717 6.591108 5.034454 6.521235 28 H 4.939082 3.841362 5.068065 2.993121 4.771188 29 C 5.013118 5.965678 5.030743 4.867960 5.140028 30 H 5.800804 6.612829 5.527437 5.185833 5.131969 31 H 5.653412 6.647794 5.906344 5.530605 6.032549 32 H 4.733308 5.935048 4.852870 5.354769 5.516478 33 H 4.702000 5.027642 4.547749 3.127290 3.861957 34 H 2.392372 3.618220 2.680344 3.821754 4.263204 11 12 13 14 15 11 H 0.000000 12 H 1.771537 0.000000 13 H 1.770312 1.765999 0.000000 14 C 3.231075 3.363399 4.057383 0.000000 15 H 3.143623 3.796348 4.320583 1.096738 0.000000 16 H 4.283526 4.320850 4.942236 1.096445 1.767471 17 H 3.383983 3.159147 4.298305 1.095043 1.766586 18 C 3.384394 4.053965 3.303896 3.049108 3.139361 19 C 4.662411 5.280955 4.691122 3.454790 3.515051 20 C 5.688738 6.494586 5.669481 4.769905 4.661383 21 C 5.731584 6.729610 5.596681 5.581445 5.363879 22 C 4.758995 5.831664 4.506525 5.350035 5.132187 23 C 3.473204 4.442980 3.195618 4.216850 4.117407 24 H 2.905978 3.918945 2.439585 4.498085 4.409556 25 H 5.209516 6.366137 4.877493 6.269192 5.996816 26 H 6.732313 7.786079 6.589100 6.618314 6.347597 27 H 6.667978 7.423006 6.700133 5.370354 5.267493 28 H 5.080211 5.475722 5.207484 3.122800 3.347180 29 C 5.928005 4.356552 5.697274 4.894494 5.892410 30 H 5.790571 4.207049 5.745432 5.080901 5.967939 31 H 6.776328 5.307091 6.656414 5.288530 6.295381 32 H 6.404827 4.728803 5.884870 5.697915 6.713045 33 H 4.500669 3.393753 4.677962 2.728283 3.748532 34 H 5.319232 3.868969 4.388571 4.811814 5.824551 16 17 18 19 20 16 H 0.000000 17 H 1.769426 0.000000 18 C 3.352632 4.018809 0.000000 19 C 3.318488 4.528158 1.408615 0.000000 20 C 4.597941 5.858593 2.448159 1.395324 0.000000 21 C 5.632288 6.640648 2.832038 2.417388 1.396382 22 C 5.661492 6.318317 2.447015 2.782250 2.412444 23 C 4.677429 5.106503 1.406648 2.402664 2.783845 24 H 5.155159 5.223990 2.163475 3.396395 3.871206 25 H 6.666767 7.186953 3.426600 3.869569 3.399846 26 H 6.621590 7.686748 3.919123 3.403806 2.158325 27 H 4.999676 6.455841 3.428256 2.155092 1.087342 28 H 2.662586 4.159463 2.167268 1.088825 2.140571 29 C 5.064626 4.235351 6.657925 7.256278 8.622473 30 H 5.412657 4.255008 7.059339 7.772383 9.157507 31 H 5.260533 4.613900 7.256598 7.682334 9.039225 32 H 5.886266 5.138801 7.071765 7.719542 9.043967 33 H 2.884697 2.143519 4.887115 5.384336 6.776173 34 H 5.002321 4.701628 5.223503 5.886838 7.106848 21 22 23 24 25 21 C 0.000000 22 C 1.395193 0.000000 23 C 2.418508 1.396854 0.000000 24 H 3.394477 2.142589 1.087564 0.000000 25 H 2.156169 1.087340 2.155745 2.460135 0.000000 26 H 1.087085 2.157661 3.405157 4.290546 2.487293 27 H 2.157238 3.399656 3.871168 4.958545 4.301031 28 H 3.393916 3.870839 3.397858 4.310341 4.958172 29 C 9.395493 8.962518 7.653875 7.550220 9.760519 30 H 9.865685 9.336229 7.979732 7.770554 10.086175 31 H 9.932190 9.627866 8.362635 8.364041 10.487440 32 H 9.746062 9.262616 7.971522 7.810578 10.008189 33 H 7.625818 7.301178 6.027973 6.090990 8.182434 34 H 7.704900 7.227757 6.029371 5.942053 7.954135 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289284 2.457760 0.000000 29 C 10.459715 9.198524 6.810158 0.000000 30 H 10.946439 9.790066 7.384434 1.098686 0.000000 31 H 10.980123 9.508017 7.098084 1.099033 1.760617 32 H 10.794030 9.645357 7.342990 1.095616 1.774721 33 H 8.692996 7.333573 4.891837 2.205079 2.567916 34 H 8.714410 7.757644 5.680489 2.679945 3.473123 31 32 33 34 31 H 0.000000 32 H 1.774040 0.000000 33 H 2.582617 3.106093 0.000000 34 H 3.428811 2.362593 3.044787 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2613444 0.3032872 0.2990831 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6725648434 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000821 -0.000385 -0.000716 Rot= 1.000000 0.000067 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937144135 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004687937 0.006761413 -0.006151932 2 6 0.003767486 -0.006527606 0.007032448 3 6 0.001766084 -0.002226004 -0.000442247 4 1 -0.000555403 0.001667374 0.000096708 5 6 0.000136601 0.000079350 0.000083665 6 1 -0.000026263 0.000004745 0.000000278 7 1 0.000019183 -0.000033716 0.000010293 8 1 -0.000001482 0.000002483 0.000021872 9 14 -0.000026347 0.000126179 0.000013181 10 6 -0.000025834 -0.000015995 -0.000051170 11 1 0.000082358 -0.000069989 0.000107918 12 1 -0.000061043 0.000139800 0.000020881 13 1 -0.000043135 -0.000080198 -0.000124525 14 6 -0.000005657 0.000011795 -0.000000883 15 1 0.000084253 0.000015542 -0.000008697 16 1 -0.000042154 -0.000036518 -0.000054878 17 1 -0.000028678 0.000048645 0.000065253 18 6 0.000099498 -0.000356113 -0.000087344 19 6 -0.000010803 0.000019312 0.000013122 20 6 -0.000016981 0.000039184 0.000018198 21 6 -0.000008768 0.000009724 0.000005704 22 6 -0.000010594 0.000031009 0.000009257 23 6 -0.000087678 0.000259237 0.000087569 24 1 0.000018034 -0.000060614 -0.000021320 25 1 0.000001367 -0.000011426 -0.000002333 26 1 -0.000006710 0.000013642 0.000007617 27 1 0.000006144 -0.000020691 -0.000004740 28 1 0.000008263 -0.000024632 -0.000006492 29 6 -0.000496215 0.000329946 -0.000406228 30 1 -0.000027770 -0.000068681 -0.000039797 31 1 -0.000084659 0.000025596 0.000009226 32 1 0.000070174 0.000005414 -0.000012223 33 1 -0.000217530 0.000345043 -0.000228064 34 1 0.000412194 -0.000403253 0.000039682 ------------------------------------------------------------------- Cartesian Forces: Max 0.007032448 RMS 0.001484043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011286776 RMS 0.000873812 Search for a local minimum. Step number 53 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00852376 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01129 0.00000 0.05000 0.05000 2.56061 R2 2.84021 0.00060 0.00000 0.00266 0.00266 2.84288 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86936 0.00065 0.00000 0.00287 0.00287 2.87223 R5 2.06725 0.00033 0.00000 0.00146 0.00146 2.06872 R6 2.08504 -0.00001 0.00000 -0.00006 -0.00006 2.08498 R7 2.92626 0.00004 0.00000 0.00019 0.00019 2.92644 R8 3.63913 0.00003 0.00000 0.00011 0.00011 3.63925 R9 2.07483 -0.00001 0.00000 -0.00005 -0.00005 2.07477 R10 2.06791 0.00002 0.00000 0.00008 0.00008 2.06799 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57643 0.00002 0.00000 0.00008 0.00008 3.57651 R13 3.58815 0.00004 0.00000 0.00016 0.00016 3.58832 R14 3.58800 0.00000 0.00000 0.00000 0.00000 3.58800 R15 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07170 R16 2.07110 0.00001 0.00000 0.00005 0.00005 2.07114 R17 2.07101 -0.00001 0.00000 -0.00002 -0.00002 2.07099 R18 2.07253 0.00000 0.00000 0.00002 0.00002 2.07255 R19 2.07198 0.00000 0.00000 -0.00001 -0.00001 2.07197 R20 2.06933 0.00000 0.00000 -0.00001 -0.00001 2.06932 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66187 R22 2.65818 -0.00001 0.00000 -0.00003 -0.00003 2.65815 R23 2.63678 0.00000 0.00000 -0.00001 -0.00001 2.63677 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63878 0.00000 0.00000 -0.00001 -0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63653 -0.00001 0.00000 -0.00002 -0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00000 0.00000 -0.00001 -0.00001 2.63966 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07621 -0.00001 0.00000 -0.00002 -0.00002 2.07619 R33 2.07687 -0.00002 0.00000 -0.00008 -0.00008 2.07679 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17043 0.00048 0.00000 0.00213 0.00213 2.17256 A2 2.09326 0.00015 0.00000 0.00065 0.00065 2.09390 A3 2.01901 -0.00063 0.00000 -0.00277 -0.00277 2.01624 A4 2.25194 0.00028 0.00000 0.00123 0.00123 2.25317 A5 2.03535 0.00030 0.00000 0.00131 0.00131 2.03666 A6 1.99587 -0.00057 0.00000 -0.00254 -0.00254 1.99333 A7 1.88875 -0.00004 0.00000 -0.00021 -0.00021 1.88854 A8 1.90810 0.00024 0.00000 0.00033 0.00033 1.90842 A9 2.03686 -0.00005 0.00000 0.00040 0.00040 2.03726 A10 1.85031 0.00048 0.00000 0.00010 0.00010 1.85041 A11 1.85592 -0.00047 0.00000 -0.00019 -0.00019 1.85573 A12 1.91424 -0.00012 0.00000 -0.00046 -0.00046 1.91378 A13 1.93265 -0.00002 0.00000 -0.00007 -0.00007 1.93258 A14 1.95273 0.00005 0.00000 0.00024 0.00024 1.95297 A15 1.94428 -0.00001 0.00000 -0.00002 -0.00002 1.94426 A16 1.87938 -0.00001 0.00000 -0.00005 -0.00005 1.87932 A17 1.86967 0.00000 0.00000 0.00000 0.00000 1.86967 A18 1.88166 -0.00002 0.00000 -0.00010 -0.00010 1.88155 A19 1.91722 0.00002 0.00000 0.00009 0.00009 1.91731 A20 1.97807 0.00002 0.00000 0.00010 0.00010 1.97817 A21 1.87196 -0.00001 0.00000 -0.00005 -0.00005 1.87191 A22 1.90700 0.00000 0.00000 0.00000 0.00000 1.90701 A23 1.92412 0.00000 0.00000 -0.00001 -0.00001 1.92411 A24 1.86440 -0.00003 0.00000 -0.00014 -0.00014 1.86426 A25 1.94225 0.00001 0.00000 0.00002 0.00002 1.94227 A26 1.91959 0.00003 0.00000 0.00015 0.00015 1.91974 A27 1.96340 -0.00002 0.00000 -0.00008 -0.00008 1.96331 A28 1.88177 -0.00002 0.00000 -0.00007 -0.00007 1.88170 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87368 -0.00001 0.00000 -0.00003 -0.00003 1.87365 A31 1.90977 0.00001 0.00000 0.00002 0.00002 1.90979 A32 1.95997 -0.00002 0.00000 -0.00008 -0.00008 1.95989 A33 1.96155 0.00004 0.00000 0.00017 0.00017 1.96173 A34 1.87437 0.00000 0.00000 -0.00001 -0.00001 1.87435 A35 1.87474 -0.00001 0.00000 -0.00006 -0.00006 1.87468 A36 1.87949 -0.00001 0.00000 -0.00005 -0.00005 1.87945 A37 2.10143 0.00001 0.00000 0.00003 0.00003 2.10145 A38 2.13658 0.00000 0.00000 -0.00002 -0.00002 2.13657 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04510 A40 2.12310 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12200 A53 2.09038 0.00000 0.00000 -0.00001 -0.00001 2.09037 A54 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 A55 1.94468 0.00010 0.00000 0.00045 0.00045 1.94513 A56 1.94441 0.00008 0.00000 0.00034 0.00034 1.94475 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94539 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88417 -0.00001 0.00000 -0.00006 -0.00006 1.88411 A60 1.88268 0.00000 0.00000 -0.00002 -0.00002 1.88266 D1 3.12217 -0.00038 0.00000 -0.00018 -0.00018 3.12198 D2 -0.02775 0.00038 0.00000 0.00020 0.00020 -0.02755 D3 0.01563 -0.00040 0.00000 -0.00029 -0.00029 0.01534 D4 -3.13430 0.00036 0.00000 0.00010 0.00010 -3.13420 D5 2.16100 -0.00009 0.00000 -0.00038 -0.00038 2.16062 D6 -2.04962 -0.00006 0.00000 -0.00025 -0.00025 -2.04987 D7 0.05465 -0.00007 0.00000 -0.00033 -0.00033 0.05432 D8 -1.01429 -0.00005 0.00000 -0.00022 -0.00022 -1.01451 D9 1.05827 -0.00002 0.00000 -0.00009 -0.00009 1.05818 D10 -3.12065 -0.00004 0.00000 -0.00017 -0.00017 -3.12082 D11 -1.39626 0.00132 0.00000 0.00000 0.00000 -1.39626 D12 2.87914 0.00064 0.00000 -0.00018 -0.00018 2.87896 D13 0.69470 0.00065 0.00000 -0.00015 -0.00015 0.69455 D14 1.75350 0.00057 0.00000 -0.00039 -0.00039 1.75311 D15 -0.25428 -0.00011 0.00000 -0.00057 -0.00057 -0.25486 D16 -2.43872 -0.00011 0.00000 -0.00054 -0.00054 -2.43926 D17 0.96947 0.00008 0.00000 -0.00024 -0.00024 0.96923 D18 3.06615 0.00009 0.00000 -0.00019 -0.00019 3.06596 D19 -1.10938 0.00010 0.00000 -0.00018 -0.00018 -1.10956 D20 -1.06287 -0.00025 0.00000 -0.00021 -0.00021 -1.06308 D21 1.03382 -0.00024 0.00000 -0.00016 -0.00016 1.03365 D22 3.14147 -0.00023 0.00000 -0.00015 -0.00015 3.14132 D23 -3.05988 0.00010 0.00000 0.00018 0.00018 -3.05970 D24 -0.96319 0.00011 0.00000 0.00022 0.00022 -0.96297 D25 1.14446 0.00011 0.00000 0.00024 0.00024 1.14470 D26 1.05089 0.00016 0.00000 -0.00002 -0.00002 1.05086 D27 -1.08764 0.00013 0.00000 -0.00016 -0.00016 -1.08780 D28 -3.14099 0.00016 0.00000 -0.00001 -0.00001 -3.14099 D29 -3.12387 -0.00028 0.00000 -0.00019 -0.00019 -3.12405 D30 1.02079 -0.00031 0.00000 -0.00032 -0.00032 1.02047 D31 -1.03255 -0.00028 0.00000 -0.00017 -0.00017 -1.03272 D32 -1.13046 -0.00002 0.00000 -0.00039 -0.00039 -1.13085 D33 3.01420 -0.00005 0.00000 -0.00052 -0.00052 3.01368 D34 0.96086 -0.00001 0.00000 -0.00037 -0.00037 0.96048 D35 -3.06302 -0.00012 0.00000 -0.00052 -0.00052 -3.06353 D36 -0.97889 -0.00011 0.00000 -0.00049 -0.00049 -0.97938 D37 1.10872 -0.00011 0.00000 -0.00048 -0.00048 1.10824 D38 -0.88296 -0.00008 0.00000 -0.00034 -0.00034 -0.88330 D39 1.20117 -0.00007 0.00000 -0.00031 -0.00031 1.20085 D40 -2.99441 -0.00007 0.00000 -0.00030 -0.00030 -2.99471 D41 1.16093 -0.00012 0.00000 -0.00051 -0.00051 1.16042 D42 -3.03813 -0.00011 0.00000 -0.00049 -0.00049 -3.03862 D43 -0.95052 -0.00011 0.00000 -0.00047 -0.00047 -0.95100 D44 -2.92576 0.00008 0.00000 0.00036 0.00036 -2.92540 D45 -0.84612 0.00007 0.00000 0.00031 0.00031 -0.84581 D46 1.27630 0.00007 0.00000 0.00032 0.00032 1.27662 D47 1.21324 0.00004 0.00000 0.00018 0.00018 1.21342 D48 -2.99030 0.00003 0.00000 0.00013 0.00013 -2.99018 D49 -0.86788 0.00003 0.00000 0.00013 0.00013 -0.86774 D50 -0.86802 0.00006 0.00000 0.00026 0.00026 -0.86776 D51 1.21162 0.00005 0.00000 0.00021 0.00021 1.21183 D52 -2.94914 0.00005 0.00000 0.00022 0.00022 -2.94892 D53 1.25272 -0.00002 0.00000 -0.00011 -0.00011 1.25261 D54 -1.87617 -0.00015 0.00000 -0.00064 -0.00064 -1.87682 D55 -2.94356 -0.00001 0.00000 -0.00004 -0.00004 -2.94359 D56 0.21073 -0.00013 0.00000 -0.00057 -0.00057 0.21016 D57 -0.87341 -0.00003 0.00000 -0.00012 -0.00012 -0.87353 D58 2.28088 -0.00015 0.00000 -0.00065 -0.00065 2.28022 D59 -3.12712 -0.00011 0.00000 -0.00047 -0.00047 -3.12758 D60 0.01744 -0.00010 0.00000 -0.00044 -0.00044 0.01700 D61 0.00243 0.00001 0.00000 0.00004 0.00004 0.00247 D62 -3.13621 0.00002 0.00000 0.00007 0.00007 -3.13614 D63 3.12892 0.00011 0.00000 0.00049 0.00049 3.12940 D64 -0.01777 0.00012 0.00000 0.00051 0.00051 -0.01726 D65 -0.00037 -0.00001 0.00000 -0.00003 -0.00003 -0.00040 D66 3.13613 0.00000 0.00000 0.00000 0.00000 3.13613 D67 -0.00204 -0.00001 0.00000 -0.00004 -0.00004 -0.00209 D68 -3.14112 -0.00001 0.00000 -0.00005 -0.00005 -3.14117 D69 3.13663 -0.00002 0.00000 -0.00007 -0.00007 3.13656 D70 -0.00245 -0.00002 0.00000 -0.00007 -0.00007 -0.00252 D71 -0.00047 0.00001 0.00000 0.00004 0.00004 -0.00043 D72 -3.14045 0.00001 0.00000 0.00004 0.00004 -3.14042 D73 3.13861 0.00001 0.00000 0.00004 0.00004 3.13865 D74 -0.00137 0.00001 0.00000 0.00004 0.00004 -0.00134 D75 0.00249 -0.00001 0.00000 -0.00003 -0.00003 0.00246 D76 -3.13815 -0.00001 0.00000 -0.00003 -0.00003 -3.13818 D77 -3.14072 -0.00001 0.00000 -0.00003 -0.00003 -3.14075 D78 0.00183 -0.00001 0.00000 -0.00003 -0.00003 0.00181 D79 -0.00207 0.00001 0.00000 0.00003 0.00003 -0.00205 D80 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D81 3.13856 0.00001 0.00000 0.00003 0.00003 3.13859 D82 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 Item Value Threshold Converged? Maximum Force 0.011287 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.029673 0.001800 NO RMS Displacement 0.008530 0.001200 NO Predicted change in Energy=-4.085953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353466 0.691471 0.304354 2 6 0 0.448357 -0.185342 0.955771 3 6 0 1.522046 0.088214 1.996206 4 1 0 2.435451 0.415689 1.471061 5 6 0 1.891518 -1.234377 2.712047 6 1 0 2.197024 -1.997803 1.984530 7 1 0 2.716412 -1.099494 3.418389 8 1 0 1.037218 -1.641052 3.267598 9 14 0 1.133708 1.446453 3.305064 10 6 0 -0.408676 0.966466 4.291285 11 1 0 -0.697361 1.760473 4.989912 12 1 0 -1.250707 0.796233 3.610677 13 1 0 -0.266261 0.047567 4.871267 14 6 0 0.882515 3.170030 2.548867 15 1 0 0.887009 3.922534 3.346721 16 1 0 1.679327 3.435078 1.843872 17 1 0 -0.072383 3.258641 2.020262 18 6 0 2.638827 1.565817 4.456319 19 6 0 3.842849 2.136071 3.998821 20 6 0 4.969641 2.221881 4.817293 21 6 0 4.919775 1.737681 6.126083 22 6 0 3.738893 1.170530 6.606068 23 6 0 2.616601 1.086698 5.778652 24 1 0 1.707116 0.642880 6.176972 25 1 0 3.690255 0.793881 7.624930 26 1 0 5.795237 1.803744 6.767140 27 1 0 5.885023 2.667924 4.435936 28 1 0 3.907087 2.525450 2.984033 29 6 0 -1.373212 0.305093 -0.731991 30 1 0 -2.375883 0.664420 -0.462514 31 1 0 -1.137425 0.745387 -1.710931 32 1 0 -1.426259 -0.782132 -0.856373 33 1 0 -0.260472 1.759805 0.495872 34 1 0 0.314090 -1.245283 0.717218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596888 1.519916 0.000000 4 H 3.035674 2.138997 1.103326 0.000000 5 C 3.813900 2.503536 1.548608 2.135095 0.000000 6 H 4.069421 2.720514 2.192533 2.479000 1.097923 7 H 4.725349 3.470481 2.204488 2.483305 1.094333 8 H 4.019389 2.794708 2.200422 3.068026 1.097200 9 Si 3.433066 2.941367 1.925806 2.473980 2.848297 10 C 3.996785 3.631366 3.125124 4.043029 3.553674 11 H 4.818245 4.623111 4.084666 4.899518 4.567285 12 H 3.427505 3.301338 3.285722 4.279081 3.847660 13 H 4.612908 3.986983 3.386099 4.358459 3.310834 14 C 3.564932 3.739649 3.195626 3.340610 4.521451 15 H 4.608095 4.773228 4.114508 4.267756 5.292030 16 H 3.745629 3.925742 3.354019 3.134872 4.754216 17 H 3.100598 3.642160 3.548858 3.830566 4.952039 18 C 5.192023 4.485371 3.079394 3.205608 3.382609 19 C 5.774514 5.115827 3.686505 3.366015 4.101634 20 C 7.144525 6.414677 4.939330 4.569652 5.084548 21 C 7.924276 7.100966 5.596534 5.439555 5.446018 22 C 7.529177 6.677715 5.228446 5.351359 4.935562 23 C 6.240628 5.438708 4.062256 4.363303 3.913720 24 H 6.223826 5.434277 4.221459 4.767357 3.945099 25 H 8.363791 7.479737 6.073025 6.291873 5.611212 26 H 8.989511 8.143562 6.630613 6.423653 6.396326 27 H 7.739191 7.057621 5.625190 5.075687 5.843615 28 H 5.356908 4.839943 3.550259 2.984273 4.274669 29 C 1.504387 2.531241 3.984044 4.401316 4.988970 30 H 2.163097 3.272607 4.644476 5.191292 5.647475 31 H 2.163070 3.239176 4.609503 4.795750 5.714603 32 H 2.160944 2.674735 4.193711 4.665247 4.893444 33 H 1.089341 2.120741 2.867506 3.166331 4.302049 34 H 2.089762 1.094719 2.207528 2.797727 2.543175 6 7 8 9 10 6 H 0.000000 7 H 1.769937 0.000000 8 H 1.765980 1.770795 0.000000 9 Si 3.838926 2.999940 3.089240 0.000000 10 C 4.571399 3.846598 3.152411 1.892609 0.000000 11 H 5.615552 4.722599 4.188735 2.508015 1.096296 12 H 4.726293 4.400999 3.360456 2.490306 1.096003 13 H 4.310982 3.510404 2.668754 2.523844 1.095919 14 C 5.362174 4.727376 4.866931 1.898855 3.091745 15 H 6.214668 5.345336 5.566176 2.488689 3.362936 16 H 5.459303 4.910905 5.310969 2.527332 4.055074 17 H 5.725530 5.359616 5.176298 2.527726 3.244180 18 C 4.359394 2.861328 3.776534 1.898688 3.110262 19 C 4.884161 3.474859 4.761608 2.880333 4.419160 20 C 5.789446 4.250353 5.726059 4.195534 5.547887 21 C 6.206422 4.498441 5.887361 4.730461 5.688026 22 C 5.811567 4.044721 5.133169 4.214232 4.754176 23 C 4.907704 3.218732 4.029945 2.906378 3.373280 24 H 4.978935 3.415308 3.758932 3.036838 2.852561 25 H 6.468180 4.714681 5.652773 5.061919 5.286229 26 H 7.090294 5.396488 6.837555 5.817515 6.731971 27 H 6.432709 5.026821 6.590409 5.034467 6.521237 28 H 4.937928 3.840129 5.067178 2.993146 4.771283 29 C 5.042757 5.993625 5.059088 4.887245 5.157620 30 H 5.829831 6.641104 5.556815 5.208017 5.153613 31 H 5.683315 6.675745 5.933794 5.550652 6.050334 32 H 4.762013 5.961211 4.879918 5.370064 5.530954 33 H 4.730224 5.057523 4.575183 3.151744 3.880272 34 H 2.391194 3.617835 2.680296 3.822847 4.264759 11 12 13 14 15 11 H 0.000000 12 H 1.771507 0.000000 13 H 1.770302 1.765991 0.000000 14 C 3.231340 3.363479 4.057463 0.000000 15 H 3.144013 3.796480 4.320838 1.096746 0.000000 16 H 4.283750 4.320903 4.942233 1.096439 1.767466 17 H 3.384366 3.159324 4.298467 1.095037 1.766545 18 C 3.384193 4.054114 3.304058 3.049017 3.139138 19 C 4.662279 5.281111 4.691247 3.454709 3.514779 20 C 5.688375 6.494700 5.669675 4.769627 4.660760 21 C 5.730935 6.729668 5.596964 5.581000 5.362987 22 C 4.758187 5.831687 4.506865 5.349559 5.131287 23 C 3.472525 4.443034 3.195939 4.216496 4.116764 24 H 2.905105 3.918942 2.439975 4.497733 4.408971 25 H 5.208531 6.366108 4.877874 6.268645 5.995810 26 H 6.731586 7.786120 6.589404 6.617810 6.346593 27 H 6.667694 7.423135 6.700304 5.370124 5.266933 28 H 5.080323 5.475921 5.207531 3.122961 3.347276 29 C 5.942649 4.372070 5.717356 4.905119 5.901726 30 H 5.809278 4.227798 5.768902 5.095454 5.980973 31 H 6.791565 5.323057 6.676168 5.301408 6.306539 32 H 6.416789 4.740949 5.902530 5.704883 6.719457 33 H 4.515226 3.407499 4.698497 2.740428 3.757852 34 H 5.321044 3.871496 4.389122 4.813838 5.826564 16 17 18 19 20 16 H 0.000000 17 H 1.769387 0.000000 18 C 3.352560 4.018792 0.000000 19 C 3.318441 4.528123 1.408604 0.000000 20 C 4.597744 5.858350 2.448146 1.395321 0.000000 21 C 5.631961 6.640235 2.832026 2.417380 1.396376 22 C 5.661140 6.317884 2.447002 2.782232 2.412425 23 C 4.677165 5.106219 1.406632 2.402638 2.783819 24 H 5.154891 5.223702 2.163457 3.396369 3.871181 25 H 6.666363 7.186432 3.426585 3.869552 3.399829 26 H 6.621219 7.686257 3.919111 3.403800 2.158321 27 H 4.999521 6.455627 3.428243 2.155090 1.087342 28 H 2.662762 4.159640 2.167257 1.088824 2.140566 29 C 5.074432 4.241520 6.678655 7.276012 8.642940 30 H 5.425927 4.266177 7.082001 7.793708 9.179257 31 H 5.273059 4.623046 7.277922 7.703142 9.060574 32 H 5.892440 5.141581 7.089604 7.736428 9.062126 33 H 2.895939 2.146078 4.912098 5.408278 6.800168 34 H 5.003898 4.704531 5.223749 5.886817 7.106757 21 22 23 24 25 21 C 0.000000 22 C 1.395181 0.000000 23 C 2.418491 1.396848 0.000000 24 H 3.394459 2.142581 1.087564 0.000000 25 H 2.156159 1.087341 2.155741 2.460127 0.000000 26 H 1.087085 2.157651 3.405142 4.290529 2.487283 27 H 2.157232 3.399638 3.871143 4.958520 4.301014 28 H 3.393906 3.870819 3.397831 4.310314 4.958152 29 C 9.417386 8.984971 7.675805 7.572073 9.783442 30 H 9.888787 9.360100 8.003459 7.794493 10.110466 31 H 9.954551 9.650476 8.384692 8.385758 10.510335 32 H 9.766079 9.283303 7.991295 7.830495 10.029708 33 H 7.650799 7.326436 6.052965 6.115049 8.207602 34 H 7.704948 7.228000 6.029743 5.942608 7.954443 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289275 2.457755 0.000000 29 C 10.481869 9.218048 6.827911 0.000000 30 H 10.969647 9.810780 7.403905 1.098673 0.000000 31 H 11.002709 9.528636 7.117471 1.098989 1.760363 32 H 10.814561 9.662623 7.357540 1.095602 1.774662 33 H 8.717933 7.356351 4.913828 2.205000 2.567749 34 H 8.714419 7.757406 5.680360 2.711247 3.503524 31 32 33 34 31 H 0.000000 32 H 1.773981 0.000000 33 H 2.582260 3.106296 0.000000 34 H 3.459128 2.391550 3.067518 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606351 0.3023188 0.2981145 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5762745193 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000781 0.000157 0.000761 Rot= 1.000000 -0.000053 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936922666 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011346876 -0.011111205 0.007022894 2 6 -0.012275358 0.011466473 -0.006130369 3 6 0.000717885 -0.001773416 -0.001335354 4 1 -0.000539216 0.001716295 0.000069451 5 6 -0.000092211 -0.000038629 -0.000086041 6 1 -0.000006368 -0.000025955 -0.000009416 7 1 -0.000000465 0.000051216 -0.000055529 8 1 0.000022275 0.000026545 0.000004864 9 14 -0.000238192 0.000265547 -0.000045345 10 6 -0.000034899 -0.000032821 -0.000069251 11 1 0.000102050 -0.000063553 0.000116342 12 1 -0.000001621 0.000138257 -0.000002039 13 1 -0.000045781 -0.000088099 -0.000104173 14 6 0.000018571 -0.000033675 -0.000034408 15 1 0.000088452 -0.000002994 -0.000005740 16 1 -0.000036419 -0.000029202 -0.000056980 17 1 -0.000037741 -0.000013108 0.000051665 18 6 0.000096582 -0.000351890 -0.000093020 19 6 -0.000000139 0.000015263 0.000002538 20 6 -0.000011673 0.000042065 0.000013096 21 6 0.000000414 0.000010195 0.000006770 22 6 -0.000013084 0.000027945 0.000017376 23 6 -0.000094468 0.000242287 0.000097896 24 1 0.000017463 -0.000058831 -0.000021162 25 1 0.000000561 -0.000010354 -0.000002220 26 1 -0.000006450 0.000013125 0.000006878 27 1 0.000005046 -0.000018824 -0.000004281 28 1 0.000008331 -0.000023747 -0.000008340 29 6 0.000802097 -0.000567901 0.000745375 30 1 0.000023611 -0.000010632 0.000137433 31 1 0.000068707 0.000086006 0.000017596 32 1 -0.000008156 0.000002167 -0.000092259 33 1 0.000462780 -0.000577341 0.000301353 34 1 -0.000339462 0.000728788 -0.000455597 ------------------------------------------------------------------- Cartesian Forces: Max 0.012275358 RMS 0.002492133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019306487 RMS 0.001476728 Search for a local minimum. Step number 54 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00844865 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01931 0.00000 -0.05000 -0.05000 2.51061 R2 2.84288 -0.00103 0.00000 -0.00267 -0.00267 2.84021 R3 2.05856 -0.00047 0.00000 -0.00123 -0.00123 2.05733 R4 2.87223 -0.00112 0.00000 -0.00289 -0.00289 2.86934 R5 2.06872 -0.00056 0.00000 -0.00146 -0.00146 2.06726 R6 2.08498 0.00003 0.00000 0.00007 0.00007 2.08506 R7 2.92644 -0.00009 0.00000 -0.00024 -0.00024 2.92620 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63913 R9 2.07477 0.00002 0.00000 0.00006 0.00006 2.07483 R10 2.06799 -0.00003 0.00000 -0.00008 -0.00008 2.06791 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57651 -0.00004 0.00000 -0.00010 -0.00010 3.57642 R13 3.58832 -0.00006 0.00000 -0.00015 -0.00015 3.58817 R14 3.58800 0.00001 0.00000 0.00002 0.00002 3.58802 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R16 2.07114 -0.00002 0.00000 -0.00005 -0.00005 2.07109 R17 2.07099 0.00001 0.00000 0.00003 0.00003 2.07102 R18 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R19 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R20 2.06932 0.00001 0.00000 0.00002 0.00002 2.06934 R21 2.66187 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65815 0.00001 0.00000 0.00003 0.00003 2.65818 R23 2.63677 0.00000 0.00000 0.00000 0.00000 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 0.00001 0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 0.00001 0.00000 0.00002 0.00002 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 0.00001 0.00000 0.00001 0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07619 0.00001 0.00000 0.00003 0.00003 2.07622 R33 2.07679 0.00003 0.00000 0.00008 0.00008 2.07687 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17256 -0.00082 0.00000 -0.00212 -0.00212 2.17043 A2 2.09390 -0.00025 0.00000 -0.00064 -0.00064 2.09326 A3 2.01624 0.00107 0.00000 0.00276 0.00276 2.01901 A4 2.25317 -0.00047 0.00000 -0.00122 -0.00122 2.25195 A5 2.03666 -0.00050 0.00000 -0.00130 -0.00130 2.03536 A6 1.99333 0.00097 0.00000 0.00253 0.00253 1.99586 A7 1.88854 0.00006 0.00000 0.00015 0.00015 1.88868 A8 1.90842 0.00008 0.00000 -0.00022 -0.00022 1.90821 A9 2.03726 -0.00027 0.00000 -0.00032 -0.00032 2.03694 A10 1.85041 0.00047 0.00000 0.00003 0.00003 1.85045 A11 1.85573 -0.00050 0.00000 -0.00021 -0.00021 1.85552 A12 1.91378 0.00021 0.00000 0.00058 0.00058 1.91436 A13 1.93258 0.00003 0.00000 0.00009 0.00009 1.93267 A14 1.95297 -0.00010 0.00000 -0.00025 -0.00025 1.95272 A15 1.94426 0.00001 0.00000 0.00001 0.00001 1.94427 A16 1.87932 0.00002 0.00000 0.00006 0.00006 1.87938 A17 1.86967 0.00000 0.00000 -0.00001 -0.00001 1.86966 A18 1.88155 0.00004 0.00000 0.00010 0.00010 1.88165 A19 1.91731 0.00004 0.00000 0.00009 0.00009 1.91740 A20 1.97817 -0.00007 0.00000 -0.00018 -0.00018 1.97798 A21 1.87191 0.00001 0.00000 0.00002 0.00002 1.87193 A22 1.90701 0.00004 0.00000 0.00010 0.00010 1.90711 A23 1.92411 -0.00003 0.00000 -0.00006 -0.00006 1.92404 A24 1.86426 0.00001 0.00000 0.00002 0.00002 1.86429 A25 1.94227 -0.00001 0.00000 -0.00002 -0.00002 1.94225 A26 1.91974 -0.00004 0.00000 -0.00010 -0.00010 1.91964 A27 1.96331 0.00001 0.00000 0.00002 0.00002 1.96333 A28 1.88170 0.00003 0.00000 0.00008 0.00008 1.88178 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87365 0.00001 0.00000 0.00004 0.00004 1.87369 A31 1.90979 0.00000 0.00000 -0.00001 -0.00001 1.90979 A32 1.95989 0.00000 0.00000 0.00001 0.00001 1.95990 A33 1.96173 -0.00004 0.00000 -0.00011 -0.00011 1.96162 A34 1.87435 0.00000 0.00000 0.00000 0.00000 1.87435 A35 1.87468 0.00003 0.00000 0.00008 0.00008 1.87476 A36 1.87945 0.00001 0.00000 0.00003 0.00003 1.87948 A37 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A38 2.13657 0.00000 0.00000 0.00000 0.00000 2.13657 A39 2.04510 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09515 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12200 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09037 0.00000 0.00000 0.00000 0.00000 2.09038 A54 2.07081 0.00000 0.00000 0.00001 0.00001 2.07081 A55 1.94513 -0.00017 0.00000 -0.00045 -0.00045 1.94468 A56 1.94475 -0.00013 0.00000 -0.00035 -0.00035 1.94441 A57 1.94539 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88411 0.00002 0.00000 0.00005 0.00005 1.88416 A60 1.88266 0.00001 0.00000 0.00002 0.00002 1.88268 D1 3.12198 -0.00035 0.00000 -0.00003 -0.00003 3.12196 D2 -0.02755 0.00037 0.00000 0.00008 0.00008 -0.02747 D3 0.01534 -0.00037 0.00000 -0.00010 -0.00010 0.01524 D4 -3.13420 0.00034 0.00000 0.00001 0.00001 -3.13418 D5 2.16062 -0.00003 0.00000 -0.00008 -0.00008 2.16054 D6 -2.04987 -0.00008 0.00000 -0.00021 -0.00021 -2.05008 D7 0.05432 -0.00005 0.00000 -0.00013 -0.00013 0.05419 D8 -1.01451 -0.00003 0.00000 -0.00008 -0.00008 -1.01459 D9 1.05818 -0.00008 0.00000 -0.00020 -0.00020 1.05798 D10 -3.12082 -0.00005 0.00000 -0.00012 -0.00012 -3.12094 D11 -1.39626 0.00131 0.00000 0.00000 0.00000 -1.39626 D12 2.87896 0.00068 0.00000 -0.00001 -0.00001 2.87895 D13 0.69455 0.00053 0.00000 -0.00037 -0.00037 0.69419 D14 1.75311 0.00061 0.00000 -0.00009 -0.00009 1.75302 D15 -0.25486 -0.00002 0.00000 -0.00010 -0.00010 -0.25496 D16 -2.43926 -0.00016 0.00000 -0.00046 -0.00046 -2.43972 D17 0.96923 0.00016 0.00000 0.00006 0.00006 0.96929 D18 3.06596 0.00015 0.00000 0.00004 0.00004 3.06600 D19 -1.10956 0.00014 0.00000 0.00000 0.00000 -1.10955 D20 -1.06308 -0.00020 0.00000 -0.00002 -0.00002 -1.06310 D21 1.03365 -0.00021 0.00000 -0.00004 -0.00004 1.03361 D22 3.14132 -0.00023 0.00000 -0.00008 -0.00008 3.14124 D23 -3.05970 0.00003 0.00000 -0.00008 -0.00008 -3.05977 D24 -0.96297 0.00002 0.00000 -0.00010 -0.00010 -0.96307 D25 1.14470 0.00001 0.00000 -0.00014 -0.00014 1.14456 D26 1.05086 0.00015 0.00000 -0.00003 -0.00003 1.05083 D27 -1.08780 0.00013 0.00000 -0.00010 -0.00010 -1.08790 D28 -3.14099 0.00015 0.00000 -0.00004 -0.00004 -3.14104 D29 -3.12405 -0.00031 0.00000 -0.00020 -0.00020 -3.12426 D30 1.02047 -0.00034 0.00000 -0.00027 -0.00027 1.02020 D31 -1.03272 -0.00032 0.00000 -0.00021 -0.00021 -1.03294 D32 -1.13085 0.00007 0.00000 0.00001 0.00001 -1.13083 D33 3.01368 0.00005 0.00000 -0.00006 -0.00006 3.01362 D34 0.96048 0.00007 0.00000 0.00000 0.00000 0.96048 D35 -3.06353 -0.00008 0.00000 -0.00021 -0.00021 -3.06374 D36 -0.97938 -0.00007 0.00000 -0.00019 -0.00019 -0.97957 D37 1.10824 -0.00008 0.00000 -0.00020 -0.00020 1.10804 D38 -0.88330 -0.00012 0.00000 -0.00031 -0.00031 -0.88360 D39 1.20085 -0.00011 0.00000 -0.00029 -0.00029 1.20057 D40 -2.99471 -0.00011 0.00000 -0.00029 -0.00029 -2.99501 D41 1.16042 -0.00010 0.00000 -0.00025 -0.00025 1.16016 D42 -3.03862 -0.00009 0.00000 -0.00024 -0.00024 -3.03886 D43 -0.95100 -0.00009 0.00000 -0.00024 -0.00024 -0.95124 D44 -2.92540 0.00007 0.00000 0.00017 0.00017 -2.92523 D45 -0.84581 0.00007 0.00000 0.00018 0.00018 -0.84564 D46 1.27662 0.00006 0.00000 0.00015 0.00015 1.27677 D47 1.21342 0.00004 0.00000 0.00010 0.00010 1.21352 D48 -2.99018 0.00004 0.00000 0.00011 0.00011 -2.99007 D49 -0.86774 0.00003 0.00000 0.00008 0.00008 -0.86767 D50 -0.86776 0.00004 0.00000 0.00011 0.00011 -0.86765 D51 1.21183 0.00004 0.00000 0.00012 0.00012 1.21195 D52 -2.94892 0.00003 0.00000 0.00009 0.00009 -2.94883 D53 1.25261 -0.00006 0.00000 -0.00016 -0.00016 1.25246 D54 -1.87682 -0.00017 0.00000 -0.00045 -0.00045 -1.87727 D55 -2.94359 -0.00003 0.00000 -0.00007 -0.00007 -2.94366 D56 0.21016 -0.00014 0.00000 -0.00036 -0.00036 0.20980 D57 -0.87353 0.00001 0.00000 0.00003 0.00003 -0.87350 D58 2.28022 -0.00010 0.00000 -0.00026 -0.00026 2.27996 D59 -3.12758 -0.00010 0.00000 -0.00026 -0.00026 -3.12785 D60 0.01700 -0.00009 0.00000 -0.00025 -0.00025 0.01675 D61 0.00247 0.00001 0.00000 0.00002 0.00002 0.00249 D62 -3.13614 0.00001 0.00000 0.00003 0.00003 -3.13610 D63 3.12940 0.00010 0.00000 0.00027 0.00027 3.12967 D64 -0.01726 0.00011 0.00000 0.00029 0.00029 -0.01697 D65 -0.00040 -0.00001 0.00000 -0.00001 -0.00001 -0.00041 D66 3.13613 0.00000 0.00000 0.00000 0.00000 3.13613 D67 -0.00209 -0.00001 0.00000 -0.00002 -0.00002 -0.00211 D68 -3.14117 -0.00001 0.00000 -0.00002 -0.00002 -3.14119 D69 3.13656 -0.00001 0.00000 -0.00004 -0.00004 3.13652 D70 -0.00252 -0.00002 0.00000 -0.00004 -0.00004 -0.00256 D71 -0.00043 0.00001 0.00000 0.00002 0.00002 -0.00041 D72 -3.14042 0.00001 0.00000 0.00002 0.00002 -3.14040 D73 3.13865 0.00001 0.00000 0.00002 0.00002 3.13867 D74 -0.00134 0.00001 0.00000 0.00002 0.00002 -0.00132 D75 0.00246 -0.00001 0.00000 -0.00002 -0.00002 0.00244 D76 -3.13818 -0.00001 0.00000 -0.00002 -0.00002 -3.13819 D77 -3.14075 -0.00001 0.00000 -0.00002 -0.00002 -3.14076 D78 0.00181 -0.00001 0.00000 -0.00001 -0.00001 0.00179 D79 -0.00205 0.00001 0.00000 0.00001 0.00001 -0.00203 D80 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D81 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D82 0.00201 0.00000 0.00000 0.00000 0.00000 0.00200 Item Value Threshold Converged? Maximum Force 0.019306 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.029914 0.001800 NO RMS Displacement 0.008443 0.001200 NO Predicted change in Energy=-1.772025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341023 0.683524 0.317249 2 6 0 0.444408 -0.178861 0.953213 3 6 0 1.517902 0.092152 1.992283 4 1 0 2.431230 0.419982 1.467142 5 6 0 1.886875 -1.231843 2.705503 6 1 0 2.191436 -1.994276 1.976506 7 1 0 2.712291 -1.098520 3.411468 8 1 0 1.032686 -1.638882 3.260896 9 14 0 1.130971 1.449000 3.302913 10 6 0 -0.411275 0.968964 4.289228 11 1 0 -0.698953 1.762286 4.989055 12 1 0 -1.253691 0.800337 3.608742 13 1 0 -0.269338 0.049169 4.867936 14 6 0 0.880778 3.173483 2.548647 15 1 0 0.886235 3.925146 3.347274 16 1 0 1.677463 3.438650 1.843543 17 1 0 -0.074321 3.263262 2.020583 18 6 0 2.636601 1.566007 4.453755 19 6 0 3.840882 2.135884 3.996433 20 6 0 4.967945 2.220258 4.814686 21 6 0 4.918097 1.734981 6.123084 22 6 0 3.736966 1.168174 6.602897 23 6 0 2.614398 1.085774 5.775700 24 1 0 1.704729 0.642201 6.173872 25 1 0 3.688352 0.790682 7.621447 26 1 0 5.793765 1.799941 6.763974 27 1 0 5.883522 2.666019 4.433468 28 1 0 3.905104 2.526113 2.981968 29 6 0 -1.360378 0.298446 -0.717916 30 1 0 -2.362769 0.657551 -0.447046 31 1 0 -1.124992 0.740082 -1.696396 32 1 0 -1.413636 -0.788616 -0.843757 33 1 0 -0.245931 1.750479 0.511702 34 1 0 0.307547 -1.236922 0.711359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571198 1.518388 0.000000 4 H 3.012822 2.137802 1.103365 0.000000 5 C 3.786280 2.501999 1.548479 2.135038 0.000000 6 H 4.041918 2.719370 2.192506 2.479031 1.097952 7 H 4.698149 3.468729 2.204167 2.482991 1.094291 8 H 3.993208 2.793409 2.200294 3.067964 1.097169 9 Si 3.415686 2.939793 1.925747 2.473784 2.848720 10 C 3.982842 3.630246 3.125137 4.042943 3.554326 11 H 4.808078 4.622049 4.084658 4.899357 4.567923 12 H 3.417680 3.300636 3.285756 4.278991 3.848213 13 H 4.595248 3.985786 3.386068 4.358437 3.311550 14 C 3.559752 3.738186 3.195320 3.339959 4.521475 15 H 4.603838 4.771751 4.114225 4.267093 5.292229 16 H 3.740933 3.924220 3.353600 3.134039 4.753981 17 H 3.102825 3.640957 3.548508 3.829925 4.951906 18 C 5.172592 4.483756 3.079381 3.205528 3.383259 19 C 5.756221 5.114222 3.686421 3.365821 4.101979 20 C 7.125562 6.413199 4.939392 4.569679 5.085140 21 C 7.903900 7.099595 5.596762 5.439810 5.447037 22 C 7.508279 6.676403 5.228751 5.351702 4.936861 23 C 6.220209 5.437327 4.062491 4.363542 3.914939 24 H 6.203777 5.433031 4.221747 4.767651 3.946492 25 H 8.342581 7.478538 6.073409 6.292316 5.612703 26 H 8.968962 8.142249 6.630882 6.423968 6.397398 27 H 7.721302 7.056166 5.625195 5.075637 5.844004 28 H 5.340923 4.838300 3.549983 2.983755 4.274566 29 C 1.502976 2.505544 3.958817 4.377847 4.960467 30 H 2.161545 3.246622 4.618398 5.167492 5.618527 31 H 2.161613 3.213705 4.583781 4.770446 5.686523 32 H 2.160007 2.655793 4.172863 4.645854 4.866937 33 H 1.088691 2.096152 2.837829 3.138516 4.272689 34 H 2.064965 1.093946 2.207297 2.797600 2.543798 6 7 8 9 10 6 H 0.000000 7 H 1.769967 0.000000 8 H 1.765974 1.770801 0.000000 9 Si 3.839283 3.000369 3.089731 0.000000 10 C 4.572044 3.847287 3.153308 1.892558 0.000000 11 H 5.616187 4.723301 4.189636 2.507956 1.096301 12 H 4.726834 4.401543 3.361295 2.490162 1.095975 13 H 4.311780 3.511210 2.669712 2.523824 1.095935 14 C 5.361988 4.727463 4.867159 1.898778 3.091751 15 H 6.214670 5.345636 5.566626 2.488607 3.363008 16 H 5.458804 4.910720 5.310929 2.527276 4.055065 17 H 5.725147 5.359562 5.176375 2.527577 3.244085 18 C 4.360109 2.862131 3.777138 1.898697 3.110157 19 C 4.884568 3.475237 4.761916 2.880347 4.419081 20 C 5.790212 4.251032 5.726559 4.195553 5.547778 21 C 6.207749 4.499686 5.888250 4.730484 5.687884 22 C 5.813195 4.046366 5.134361 4.214258 4.754015 23 C 4.909122 3.220297 4.031104 2.906400 3.373120 24 H 4.980540 3.417040 3.760373 3.036862 2.852390 25 H 6.470093 4.716535 5.654179 5.061948 5.286058 26 H 7.091735 5.397764 6.838489 5.817538 6.731821 27 H 6.433235 5.027220 6.590729 5.034484 6.521140 28 H 4.937766 3.839953 5.067126 2.993157 4.771244 29 C 5.013170 5.965732 5.030998 4.868025 5.140222 30 H 5.800567 6.612726 5.527346 5.186020 5.132017 31 H 5.653815 6.647967 5.906758 5.530373 6.032369 32 H 4.733292 5.935171 4.853414 5.355075 5.517368 33 H 4.702086 5.027576 4.547604 3.126917 3.861063 34 H 2.392325 3.618360 2.680958 3.822087 4.264245 11 12 13 14 15 11 H 0.000000 12 H 1.771537 0.000000 13 H 1.770313 1.766005 0.000000 14 C 3.231503 3.363269 4.057488 0.000000 15 H 3.144238 3.796325 4.320991 1.096737 0.000000 16 H 4.283899 4.320682 4.942223 1.096446 1.767463 17 H 3.384511 3.158981 4.298354 1.095046 1.766597 18 C 3.383931 4.053969 3.304061 3.048988 3.139048 19 C 4.662078 5.280972 4.691248 3.454694 3.514656 20 C 5.688046 6.494553 5.669708 4.769539 4.660504 21 C 5.730447 6.729521 5.597038 5.580846 5.362636 22 C 4.757608 5.831546 4.506964 5.349394 5.130950 23 C 3.471998 4.442892 3.196015 4.216377 4.116532 24 H 2.904491 3.918820 2.440101 4.497615 4.408778 25 H 5.207874 6.365979 4.878009 6.268454 5.995439 26 H 6.731058 7.785971 6.589490 6.617631 6.346195 27 H 6.667412 7.422988 6.700324 5.370058 5.266697 28 H 5.080272 5.475793 5.207503 3.123044 3.347284 29 C 5.928729 4.356977 5.696864 4.894799 5.892877 30 H 5.791366 4.207120 5.744704 5.081800 5.969093 31 H 6.776552 5.307041 6.655822 5.288189 6.295099 32 H 6.406213 4.730233 5.885130 5.698331 6.713695 33 H 4.500228 3.392640 4.676728 2.728289 3.748526 34 H 5.320429 3.870751 4.389073 4.812057 5.824935 16 17 18 19 20 16 H 0.000000 17 H 1.769422 0.000000 18 C 3.352603 4.018718 0.000000 19 C 3.318511 4.528110 1.408615 0.000000 20 C 4.597764 5.858269 2.448158 1.395323 0.000000 21 C 5.631933 6.640060 2.832038 2.417388 1.396383 22 C 5.661101 6.317666 2.447015 2.782250 2.412444 23 C 4.677149 5.106032 1.406646 2.402662 2.783843 24 H 5.154864 5.223484 2.163470 3.396392 3.871204 25 H 6.666302 7.186170 3.426599 3.869569 3.399846 26 H 6.621174 7.686059 3.919123 3.403806 2.158325 27 H 4.999560 6.455587 3.428255 2.155092 1.087342 28 H 2.662915 4.159744 2.167270 1.088826 2.140568 29 C 5.064627 4.235972 6.657983 7.256334 8.622686 30 H 5.413390 4.256280 7.059522 7.772725 9.157906 31 H 5.259962 4.613706 7.256452 7.682218 9.039302 32 H 5.886107 5.139642 7.071938 7.719463 9.044107 33 H 2.884991 2.143521 4.887004 5.384601 6.776494 34 H 5.001948 4.702292 5.223641 5.886593 7.106946 21 22 23 24 25 21 C 0.000000 22 C 1.395192 0.000000 23 C 2.418507 1.396855 0.000000 24 H 3.394478 2.142591 1.087564 0.000000 25 H 2.156169 1.087340 2.155746 2.460138 0.000000 26 H 1.087085 2.157660 3.405158 4.290548 2.487294 27 H 2.157239 3.399656 3.871167 4.958543 4.301031 28 H 3.393915 3.870839 3.397857 4.310339 4.958172 29 C 9.395860 8.962904 7.654135 7.550483 9.760992 30 H 9.866027 9.336445 7.979858 7.770542 10.086346 31 H 9.932423 9.628092 8.362700 8.364091 10.487757 32 H 9.746603 9.263390 7.972177 7.811438 10.009203 33 H 7.625946 7.301041 6.027685 6.090445 8.182193 34 H 7.705592 7.228804 6.030259 5.943253 7.955522 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289281 2.457756 0.000000 29 C 10.460160 9.198709 6.810062 0.000000 30 H 10.946822 9.790540 7.384842 1.098687 0.000000 31 H 10.980454 9.508088 7.097807 1.099032 1.760618 32 H 10.794667 9.645316 7.342520 1.095616 1.774719 33 H 8.693175 7.334075 4.892333 2.205075 2.568013 34 H 8.715232 7.757482 5.679658 2.679955 3.472970 31 32 33 34 31 H 0.000000 32 H 1.774042 0.000000 33 H 2.582508 3.106092 0.000000 34 H 3.428994 2.362592 3.044794 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2614501 0.3032642 0.2990723 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6654960167 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000817 -0.000378 -0.000718 Rot= 1.000000 0.000067 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937146426 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004702709 0.006758972 -0.006133022 2 6 0.003793303 -0.006533615 0.007003826 3 6 0.001760058 -0.002185679 -0.000438662 4 1 -0.000550304 0.001643320 0.000093202 5 6 0.000133832 0.000077166 0.000082604 6 1 -0.000025957 0.000004930 0.000000245 7 1 0.000019363 -0.000033787 0.000010154 8 1 -0.000001433 0.000002234 0.000021601 9 14 -0.000016988 0.000113014 0.000015841 10 6 -0.000026596 -0.000016864 -0.000052368 11 1 0.000081454 -0.000069669 0.000106945 12 1 -0.000060432 0.000138815 0.000020567 13 1 -0.000043387 -0.000080003 -0.000124311 14 6 -0.000008096 0.000010971 -0.000002076 15 1 0.000082193 0.000015360 -0.000008566 16 1 -0.000042225 -0.000036066 -0.000054682 17 1 -0.000028683 0.000047902 0.000065167 18 6 0.000086693 -0.000325365 -0.000074338 19 6 -0.000008900 0.000013915 0.000011185 20 6 -0.000016045 0.000036495 0.000017154 21 6 -0.000007771 0.000006710 0.000004572 22 6 -0.000009931 0.000029133 0.000008509 23 6 -0.000083761 0.000248287 0.000083535 24 1 0.000017271 -0.000058313 -0.000020494 25 1 0.000001014 -0.000010261 -0.000001931 26 1 -0.000006399 0.000012763 0.000007261 27 1 0.000005323 -0.000018249 -0.000003864 28 1 0.000008550 -0.000025656 -0.000006889 29 6 -0.000495787 0.000329883 -0.000406400 30 1 -0.000027467 -0.000067874 -0.000040286 31 1 -0.000084159 0.000024666 0.000008972 32 1 0.000069519 0.000005379 -0.000011560 33 1 -0.000217450 0.000345034 -0.000227952 34 1 0.000405906 -0.000403547 0.000046062 ------------------------------------------------------------------- Cartesian Forces: Max 0.007003826 RMS 0.001482102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011283730 RMS 0.000873177 Search for a local minimum. Step number 55 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00851791 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01128 0.00000 0.05000 0.05000 2.56061 R2 2.84021 0.00060 0.00000 0.00266 0.00266 2.84288 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86934 0.00065 0.00000 0.00287 0.00287 2.87220 R5 2.06726 0.00033 0.00000 0.00146 0.00146 2.06872 R6 2.08506 -0.00001 0.00000 -0.00006 -0.00006 2.08500 R7 2.92620 0.00004 0.00000 0.00019 0.00019 2.92639 R8 3.63913 0.00003 0.00000 0.00011 0.00011 3.63925 R9 2.07483 -0.00001 0.00000 -0.00005 -0.00005 2.07478 R10 2.06791 0.00002 0.00000 0.00008 0.00008 2.06799 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57642 0.00002 0.00000 0.00009 0.00009 3.57650 R13 3.58817 0.00004 0.00000 0.00016 0.00016 3.58833 R14 3.58802 0.00000 0.00000 0.00000 0.00000 3.58802 R15 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07170 R16 2.07109 0.00001 0.00000 0.00005 0.00005 2.07114 R17 2.07102 -0.00001 0.00000 -0.00002 -0.00002 2.07099 R18 2.07253 0.00000 0.00000 0.00002 0.00002 2.07255 R19 2.07198 0.00000 0.00000 -0.00001 -0.00001 2.07197 R20 2.06934 0.00000 0.00000 -0.00001 -0.00001 2.06933 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65818 -0.00001 0.00000 -0.00003 -0.00003 2.65815 R23 2.63678 0.00000 0.00000 -0.00001 -0.00001 2.63677 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63878 0.00000 0.00000 -0.00001 -0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63653 -0.00001 0.00000 -0.00002 -0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00000 0.00000 -0.00001 -0.00001 2.63966 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07622 -0.00001 0.00000 -0.00002 -0.00002 2.07619 R33 2.07687 -0.00002 0.00000 -0.00008 -0.00008 2.07679 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17043 0.00048 0.00000 0.00213 0.00213 2.17256 A2 2.09326 0.00015 0.00000 0.00065 0.00065 2.09391 A3 2.01901 -0.00062 0.00000 -0.00277 -0.00277 2.01624 A4 2.25195 0.00028 0.00000 0.00123 0.00123 2.25318 A5 2.03536 0.00030 0.00000 0.00131 0.00131 2.03667 A6 1.99586 -0.00057 0.00000 -0.00254 -0.00254 1.99332 A7 1.88868 -0.00004 0.00000 -0.00021 -0.00021 1.88847 A8 1.90821 0.00023 0.00000 0.00032 0.00032 1.90853 A9 2.03694 -0.00006 0.00000 0.00039 0.00039 2.03733 A10 1.85045 0.00048 0.00000 0.00010 0.00010 1.85055 A11 1.85552 -0.00045 0.00000 -0.00016 -0.00016 1.85536 A12 1.91436 -0.00012 0.00000 -0.00047 -0.00047 1.91389 A13 1.93267 -0.00002 0.00000 -0.00007 -0.00007 1.93260 A14 1.95272 0.00005 0.00000 0.00024 0.00024 1.95296 A15 1.94427 -0.00001 0.00000 -0.00002 -0.00002 1.94425 A16 1.87938 -0.00001 0.00000 -0.00005 -0.00005 1.87933 A17 1.86966 0.00000 0.00000 0.00000 0.00000 1.86967 A18 1.88165 -0.00002 0.00000 -0.00010 -0.00010 1.88155 A19 1.91740 0.00002 0.00000 0.00007 0.00007 1.91748 A20 1.97798 0.00002 0.00000 0.00010 0.00010 1.97808 A21 1.87193 -0.00001 0.00000 -0.00004 -0.00004 1.87189 A22 1.90711 0.00000 0.00000 0.00000 0.00000 1.90710 A23 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A24 1.86429 -0.00003 0.00000 -0.00013 -0.00013 1.86415 A25 1.94225 0.00001 0.00000 0.00003 0.00003 1.94228 A26 1.91964 0.00003 0.00000 0.00015 0.00015 1.91979 A27 1.96333 -0.00002 0.00000 -0.00008 -0.00008 1.96325 A28 1.88178 -0.00002 0.00000 -0.00007 -0.00007 1.88170 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87369 -0.00001 0.00000 -0.00003 -0.00003 1.87366 A31 1.90979 0.00001 0.00000 0.00002 0.00002 1.90981 A32 1.95990 -0.00002 0.00000 -0.00008 -0.00008 1.95982 A33 1.96162 0.00004 0.00000 0.00017 0.00017 1.96178 A34 1.87435 0.00000 0.00000 -0.00001 -0.00001 1.87434 A35 1.87476 -0.00001 0.00000 -0.00007 -0.00007 1.87469 A36 1.87948 -0.00001 0.00000 -0.00005 -0.00005 1.87944 A37 2.10145 0.00001 0.00000 0.00003 0.00003 2.10148 A38 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04510 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09397 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09515 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12200 A53 2.09038 0.00000 0.00000 -0.00001 -0.00001 2.09037 A54 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 A55 1.94468 0.00010 0.00000 0.00045 0.00045 1.94513 A56 1.94441 0.00008 0.00000 0.00034 0.00034 1.94475 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88416 -0.00001 0.00000 -0.00006 -0.00006 1.88411 A60 1.88268 0.00000 0.00000 -0.00002 -0.00002 1.88266 D1 3.12196 -0.00038 0.00000 -0.00018 -0.00018 3.12178 D2 -0.02747 0.00038 0.00000 0.00020 0.00020 -0.02727 D3 0.01524 -0.00040 0.00000 -0.00028 -0.00028 0.01496 D4 -3.13418 0.00036 0.00000 0.00010 0.00010 -3.13408 D5 2.16054 -0.00008 0.00000 -0.00037 -0.00037 2.16017 D6 -2.05008 -0.00006 0.00000 -0.00025 -0.00024 -2.05032 D7 0.05419 -0.00007 0.00000 -0.00032 -0.00032 0.05387 D8 -1.01459 -0.00005 0.00000 -0.00022 -0.00022 -1.01481 D9 1.05798 -0.00002 0.00000 -0.00009 -0.00009 1.05788 D10 -3.12094 -0.00004 0.00000 -0.00017 -0.00017 -3.12111 D11 -1.39626 0.00131 0.00000 0.00000 0.00000 -1.39626 D12 2.87895 0.00064 0.00000 -0.00017 -0.00017 2.87878 D13 0.69419 0.00065 0.00000 -0.00011 -0.00011 0.69407 D14 1.75302 0.00056 0.00000 -0.00038 -0.00038 1.75263 D15 -0.25496 -0.00011 0.00000 -0.00055 -0.00055 -0.25551 D16 -2.43972 -0.00010 0.00000 -0.00050 -0.00050 -2.44022 D17 0.96929 0.00008 0.00000 -0.00023 -0.00023 0.96906 D18 3.06600 0.00009 0.00000 -0.00019 -0.00019 3.06581 D19 -1.10955 0.00010 0.00000 -0.00017 -0.00017 -1.10973 D20 -1.06310 -0.00024 0.00000 -0.00019 -0.00019 -1.06329 D21 1.03361 -0.00023 0.00000 -0.00015 -0.00015 1.03346 D22 3.14124 -0.00023 0.00000 -0.00014 -0.00014 3.14111 D23 -3.05977 0.00010 0.00000 0.00016 0.00016 -3.05961 D24 -0.96307 0.00011 0.00000 0.00021 0.00021 -0.96286 D25 1.14456 0.00011 0.00000 0.00022 0.00022 1.14478 D26 1.05083 0.00016 0.00000 -0.00004 -0.00004 1.05079 D27 -1.08790 0.00013 0.00000 -0.00016 -0.00016 -1.08806 D28 -3.14104 0.00016 0.00000 -0.00003 -0.00003 -3.14107 D29 -3.12426 -0.00028 0.00000 -0.00019 -0.00019 -3.12444 D30 1.02020 -0.00030 0.00000 -0.00031 -0.00031 1.01989 D31 -1.03294 -0.00027 0.00000 -0.00018 -0.00018 -1.03311 D32 -1.13083 -0.00002 0.00000 -0.00038 -0.00038 -1.13122 D33 3.01362 -0.00004 0.00000 -0.00050 -0.00050 3.01312 D34 0.96048 -0.00001 0.00000 -0.00037 -0.00037 0.96011 D35 -3.06374 -0.00012 0.00000 -0.00051 -0.00051 -3.06425 D36 -0.97957 -0.00011 0.00000 -0.00049 -0.00049 -0.98006 D37 1.10804 -0.00011 0.00000 -0.00048 -0.00048 1.10756 D38 -0.88360 -0.00008 0.00000 -0.00034 -0.00034 -0.88394 D39 1.20057 -0.00007 0.00000 -0.00032 -0.00032 1.20025 D40 -2.99501 -0.00007 0.00000 -0.00031 -0.00031 -2.99531 D41 1.16016 -0.00011 0.00000 -0.00050 -0.00050 1.15966 D42 -3.03886 -0.00011 0.00000 -0.00048 -0.00048 -3.03933 D43 -0.95124 -0.00011 0.00000 -0.00047 -0.00047 -0.95171 D44 -2.92523 0.00008 0.00000 0.00034 0.00034 -2.92489 D45 -0.84564 0.00007 0.00000 0.00030 0.00030 -0.84534 D46 1.27677 0.00007 0.00000 0.00030 0.00030 1.27707 D47 1.21352 0.00004 0.00000 0.00018 0.00018 1.21370 D48 -2.99007 0.00003 0.00000 0.00014 0.00014 -2.98993 D49 -0.86767 0.00003 0.00000 0.00014 0.00014 -0.86752 D50 -0.86765 0.00006 0.00000 0.00026 0.00026 -0.86738 D51 1.21195 0.00005 0.00000 0.00022 0.00022 1.21217 D52 -2.94883 0.00005 0.00000 0.00022 0.00022 -2.94861 D53 1.25246 -0.00003 0.00000 -0.00012 -0.00012 1.25233 D54 -1.87727 -0.00014 0.00000 -0.00061 -0.00061 -1.87788 D55 -2.94366 -0.00001 0.00000 -0.00006 -0.00006 -2.94372 D56 0.20980 -0.00012 0.00000 -0.00055 -0.00055 0.20925 D57 -0.87350 -0.00003 0.00000 -0.00014 -0.00014 -0.87364 D58 2.27996 -0.00014 0.00000 -0.00063 -0.00063 2.27933 D59 -3.12785 -0.00010 0.00000 -0.00043 -0.00043 -3.12828 D60 0.01675 -0.00009 0.00000 -0.00041 -0.00041 0.01634 D61 0.00249 0.00001 0.00000 0.00004 0.00004 0.00252 D62 -3.13610 0.00001 0.00000 0.00006 0.00006 -3.13605 D63 3.12967 0.00010 0.00000 0.00045 0.00045 3.13012 D64 -0.01697 0.00011 0.00000 0.00048 0.00048 -0.01649 D65 -0.00041 -0.00001 0.00000 -0.00003 -0.00003 -0.00044 D66 3.13613 0.00000 0.00000 0.00000 0.00000 3.13613 D67 -0.00211 -0.00001 0.00000 -0.00004 -0.00004 -0.00215 D68 -3.14119 -0.00001 0.00000 -0.00004 -0.00004 -3.14123 D69 3.13652 -0.00001 0.00000 -0.00006 -0.00006 3.13646 D70 -0.00256 -0.00001 0.00000 -0.00006 -0.00006 -0.00262 D71 -0.00041 0.00001 0.00000 0.00003 0.00003 -0.00038 D72 -3.14040 0.00001 0.00000 0.00003 0.00003 -3.14036 D73 3.13867 0.00001 0.00000 0.00004 0.00004 3.13870 D74 -0.00132 0.00001 0.00000 0.00003 0.00003 -0.00128 D75 0.00244 -0.00001 0.00000 -0.00003 -0.00003 0.00241 D76 -3.13819 -0.00001 0.00000 -0.00003 -0.00003 -3.13822 D77 -3.14076 -0.00001 0.00000 -0.00003 -0.00003 -3.14079 D78 0.00179 -0.00001 0.00000 -0.00002 -0.00002 0.00177 D79 -0.00203 0.00001 0.00000 0.00003 0.00003 -0.00201 D80 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13864 D81 3.13860 0.00001 0.00000 0.00002 0.00002 3.13863 D82 0.00200 0.00000 0.00000 -0.00001 -0.00001 0.00200 Item Value Threshold Converged? Maximum Force 0.011284 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.029615 0.001800 NO RMS Displacement 0.008524 0.001200 NO Predicted change in Energy=-4.069031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354000 0.691408 0.304618 2 6 0 0.448217 -0.185396 0.955561 3 6 0 1.521939 0.088087 1.995965 4 1 0 2.435135 0.416102 1.470773 5 6 0 1.891887 -1.234532 2.711449 6 1 0 2.197378 -1.997768 1.983724 7 1 0 2.716922 -1.099584 3.417612 8 1 0 1.037816 -1.641493 3.267144 9 14 0 1.133752 1.446180 3.305021 10 6 0 -0.408595 0.966437 4.291407 11 1 0 -0.696633 1.760165 4.990619 12 1 0 -1.250948 0.797043 3.610991 13 1 0 -0.266436 0.047114 4.870787 14 6 0 0.882997 3.169883 2.548948 15 1 0 0.888086 3.922381 3.346801 16 1 0 1.679722 3.434570 1.843716 17 1 0 -0.072013 3.258937 2.020614 18 6 0 2.638950 1.565263 4.456215 19 6 0 3.843109 2.135178 3.998654 20 6 0 4.969688 2.221498 4.817365 21 6 0 4.919440 1.738238 6.126488 22 6 0 3.738413 1.171448 6.606542 23 6 0 2.616341 1.087087 5.778881 24 1 0 1.706735 0.643563 6.177253 25 1 0 3.689490 0.795495 7.625647 26 1 0 5.794721 1.804746 6.767747 27 1 0 5.885202 2.667206 4.435933 28 1 0 3.907618 2.523911 2.983635 29 6 0 -1.373568 0.305140 -0.731942 30 1 0 -2.376485 0.663468 -0.462045 31 1 0 -1.138225 0.746454 -1.710528 32 1 0 -1.425801 -0.782019 -0.857248 33 1 0 -0.261603 1.759669 0.496832 34 1 0 0.314624 -1.245249 0.716235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596882 1.519905 0.000000 4 H 3.035620 2.138945 1.103334 0.000000 5 C 3.813934 2.503600 1.548581 2.135179 0.000000 6 H 4.069471 2.720546 2.192523 2.479196 1.097924 7 H 4.725351 3.470512 2.204456 2.483322 1.094331 8 H 4.019470 2.794863 2.200390 3.068084 1.097201 9 Si 3.433002 2.941421 1.925807 2.473687 2.848388 10 C 3.996637 3.631628 3.125303 4.042975 3.554258 11 H 4.818531 4.623590 4.084833 4.899367 4.567632 12 H 3.427503 3.302069 3.286310 4.279353 3.848881 13 H 4.612232 3.986701 3.385937 4.358295 3.311150 14 C 3.565111 3.739761 3.195544 3.339896 4.521409 15 H 4.608345 4.773400 4.114406 4.266947 5.291979 16 H 3.745635 3.925504 3.353658 3.133830 4.753787 17 H 3.101026 3.642583 3.549026 3.830122 4.952315 18 C 5.192025 4.485387 3.079382 3.205461 3.382479 19 C 5.774608 5.115738 3.686350 3.365680 4.101112 20 C 7.144768 6.414855 4.939505 4.569802 5.084475 21 C 7.924594 7.101457 5.597074 5.440175 5.446645 22 C 7.529444 6.678324 5.229135 5.352122 4.936614 23 C 6.240756 5.439153 4.062778 4.363811 3.914574 24 H 6.223886 5.434805 4.222070 4.767941 3.946305 25 H 8.364097 7.480511 6.073881 6.292839 5.612641 26 H 8.989902 8.144156 6.631251 6.424414 6.397100 27 H 7.739456 7.057700 5.625243 5.075688 5.843284 28 H 5.356920 4.839513 3.549675 2.983257 4.273542 29 C 1.504386 2.531243 3.984036 4.401191 4.989060 30 H 2.163099 3.272479 4.644414 5.191210 5.647341 31 H 2.163065 3.239317 4.609556 4.795697 5.714872 32 H 2.160944 2.674730 4.193695 4.664976 4.893610 33 H 1.089341 2.120744 2.867509 3.166406 4.302009 34 H 2.089768 1.094721 2.207511 2.797496 2.543374 6 7 8 9 10 6 H 0.000000 7 H 1.769943 0.000000 8 H 1.765979 1.770791 0.000000 9 Si 3.838998 3.000003 3.089395 0.000000 10 C 4.571981 3.847183 3.153176 1.892603 0.000000 11 H 5.615940 4.722803 4.189267 2.508014 1.096297 12 H 4.727570 4.402111 3.362013 2.490339 1.096001 13 H 4.311271 3.510991 2.669108 2.523793 1.095922 14 C 5.362060 4.727177 4.867146 1.898862 3.091852 15 H 6.214530 5.345071 5.566458 2.488708 3.363223 16 H 5.458742 4.910344 5.310800 2.527289 4.055113 17 H 5.725770 5.359708 5.176850 2.527778 3.244279 18 C 4.359288 2.861151 3.776348 1.898697 3.110191 19 C 4.883607 3.474132 4.761094 2.880358 4.419123 20 C 5.789424 4.250158 5.725862 4.195558 5.547769 21 C 6.207243 4.499147 5.887736 4.730477 5.687808 22 C 5.812845 4.046023 5.133950 4.214236 4.753899 23 C 4.908674 3.219819 4.030597 2.906372 3.373036 24 H 4.980266 3.416819 3.760009 3.036811 2.852242 25 H 6.469932 4.716436 5.653922 5.061917 5.285894 26 H 7.091324 5.397350 6.838050 5.817532 6.731728 27 H 6.432368 5.026298 6.590000 5.034496 6.521149 28 H 4.936631 3.838725 5.066234 2.993181 4.771341 29 C 5.042804 5.993676 5.059332 4.887299 5.157763 30 H 5.829595 6.641000 5.556721 5.208184 5.153610 31 H 5.683704 6.675914 5.934194 5.550426 6.050122 32 H 4.761994 5.961328 4.880442 5.370350 5.531768 33 H 4.730302 5.057459 4.575043 3.151383 3.879385 34 H 2.391145 3.617968 2.680886 3.823163 4.265731 11 12 13 14 15 11 H 0.000000 12 H 1.771508 0.000000 13 H 1.770303 1.765996 0.000000 14 C 3.231763 3.363336 4.057563 0.000000 15 H 3.144622 3.796446 4.321244 1.096745 0.000000 16 H 4.284120 4.320722 4.942221 1.096440 1.767459 17 H 3.384877 3.159131 4.298499 1.095040 1.766556 18 C 3.383738 4.054118 3.304226 3.048908 3.138841 19 C 4.661962 5.281127 4.691373 3.454638 3.514422 20 C 5.687709 6.494668 5.669902 4.769297 4.659939 21 C 5.729830 6.729581 5.597320 5.580437 5.361805 22 C 4.756830 5.831572 4.507304 5.348945 5.130098 23 C 3.471338 4.442949 3.196338 4.216039 4.115916 24 H 2.903632 3.918819 2.440493 4.497270 4.408207 25 H 5.206922 6.365955 4.878388 6.267934 5.994481 26 H 6.730368 7.786015 6.589791 6.617167 6.345259 27 H 6.667155 7.423118 6.700494 5.369865 5.266198 28 H 5.080396 5.475989 5.207551 3.123230 3.347414 29 C 5.943319 4.372422 5.716895 4.905413 5.902174 30 H 5.810008 4.227801 5.768128 5.096314 5.982077 31 H 6.791758 5.322953 6.675538 5.301083 6.306269 32 H 6.418094 4.742275 5.902710 5.705282 6.720081 33 H 4.514795 3.406382 4.697271 2.740437 3.757850 34 H 5.322172 3.873188 4.389549 4.814071 5.826933 16 17 18 19 20 16 H 0.000000 17 H 1.769383 0.000000 18 C 3.352548 4.018707 0.000000 19 C 3.318497 4.528097 1.408604 0.000000 20 C 4.597609 5.858058 2.448145 1.395320 0.000000 21 C 5.631648 6.639679 2.832026 2.417380 1.396377 22 C 5.660781 6.317254 2.447002 2.782232 2.412425 23 C 4.676906 5.105757 1.406630 2.402636 2.783818 24 H 5.154609 5.223196 2.163453 3.396366 3.871179 25 H 6.665929 7.185670 3.426584 3.869551 3.399829 26 H 6.620848 7.685605 3.919111 3.403800 2.158322 27 H 4.999450 6.455411 3.428242 2.155089 1.087342 28 H 2.663126 4.159945 2.167260 1.088824 2.140563 29 C 5.074439 4.242114 6.678711 7.276077 8.643155 30 H 5.426634 4.267394 7.082168 7.794044 9.179645 31 H 5.272518 4.622856 7.277789 7.703052 9.060670 32 H 5.892292 5.142389 7.089769 7.736358 9.062264 33 H 2.896228 2.146081 4.911997 5.408551 6.800492 34 H 5.003541 4.705167 5.223880 5.886576 7.106844 21 22 23 24 25 21 C 0.000000 22 C 1.395180 0.000000 23 C 2.418490 1.396849 0.000000 24 H 3.394460 2.142584 1.087564 0.000000 25 H 2.156159 1.087341 2.155741 2.460131 0.000000 26 H 1.087085 2.157650 3.405142 4.290531 2.487283 27 H 2.157233 3.399637 3.871142 4.958519 4.301015 28 H 3.393905 3.870819 3.397831 4.310312 4.958152 29 C 9.417738 8.985332 7.676042 7.572303 9.783879 30 H 9.889106 9.360286 8.003557 7.794444 10.110601 31 H 9.954786 9.650693 8.384750 8.385790 10.510633 32 H 9.766594 9.284035 7.991913 7.831301 10.030666 33 H 7.650928 7.326301 6.052683 6.114510 8.207361 34 H 7.705606 7.229003 6.030595 5.943762 7.955774 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289273 2.457751 0.000000 29 C 10.482296 9.218244 6.827839 0.000000 30 H 10.970006 9.811250 7.404318 1.098674 0.000000 31 H 11.003040 9.528736 7.117237 1.098988 1.760364 32 H 10.815168 9.662592 7.357100 1.095602 1.774660 33 H 8.718112 7.356858 4.914333 2.204995 2.567845 34 H 8.715202 7.757242 5.679550 2.711257 3.503372 31 32 33 34 31 H 0.000000 32 H 1.773983 0.000000 33 H 2.582152 3.106294 0.000000 34 H 3.459311 2.391550 3.067525 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2607423 0.3022968 0.2981043 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5697840942 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000787 0.000168 0.000759 Rot= 1.000000 -0.000053 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936924706 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011341500 -0.011113357 0.007030577 2 6 -0.012258823 0.011460972 -0.006148110 3 6 0.000711314 -0.001735587 -0.001331390 4 1 -0.000534322 0.001693776 0.000066349 5 6 -0.000094618 -0.000040674 -0.000087059 6 1 -0.000006070 -0.000025800 -0.000009467 7 1 -0.000000323 0.000051159 -0.000055632 8 1 0.000022278 0.000026321 0.000004598 9 14 -0.000229562 0.000252790 -0.000042849 10 6 -0.000035562 -0.000033652 -0.000070325 11 1 0.000101170 -0.000063227 0.000115372 12 1 -0.000001060 0.000137243 -0.000002221 13 1 -0.000045988 -0.000087844 -0.000103933 14 6 0.000016304 -0.000034468 -0.000035545 15 1 0.000086471 -0.000003174 -0.000005624 16 1 -0.000036419 -0.000028790 -0.000056729 17 1 -0.000037702 -0.000013611 0.000051605 18 6 0.000084567 -0.000322714 -0.000080857 19 6 0.000001751 0.000009903 0.000000649 20 6 -0.000010747 0.000039435 0.000012086 21 6 0.000001277 0.000007611 0.000005774 22 6 -0.000012447 0.000026089 0.000016642 23 6 -0.000090724 0.000231769 0.000094014 24 1 0.000016689 -0.000056464 -0.000020327 25 1 0.000000241 -0.000009296 -0.000001861 26 1 -0.000006149 0.000012278 0.000006533 27 1 0.000004282 -0.000016553 -0.000003474 28 1 0.000008512 -0.000024425 -0.000008632 29 6 0.000802922 -0.000568014 0.000744688 30 1 0.000023701 -0.000009986 0.000136895 31 1 0.000069239 0.000085241 0.000017541 32 1 -0.000008819 0.000002130 -0.000091568 33 1 0.000463269 -0.000577415 0.000300992 34 1 -0.000346150 0.000728335 -0.000448711 ------------------------------------------------------------------- Cartesian Forces: Max 0.012258823 RMS 0.002491032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019309495 RMS 0.001476738 Search for a local minimum. Step number 56 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845050 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01931 0.00000 -0.05000 -0.05000 2.51061 R2 2.84288 -0.00103 0.00000 -0.00267 -0.00267 2.84021 R3 2.05856 -0.00047 0.00000 -0.00123 -0.00123 2.05733 R4 2.87220 -0.00112 0.00000 -0.00289 -0.00289 2.86932 R5 2.06872 -0.00056 0.00000 -0.00146 -0.00146 2.06726 R6 2.08500 0.00003 0.00000 0.00007 0.00007 2.08507 R7 2.92639 -0.00009 0.00000 -0.00024 -0.00024 2.92615 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63914 R9 2.07478 0.00002 0.00000 0.00006 0.00006 2.07483 R10 2.06799 -0.00003 0.00000 -0.00008 -0.00008 2.06791 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57650 -0.00004 0.00000 -0.00010 -0.00010 3.57641 R13 3.58833 -0.00006 0.00000 -0.00015 -0.00015 3.58818 R14 3.58802 0.00001 0.00000 0.00001 0.00001 3.58803 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R16 2.07114 -0.00002 0.00000 -0.00005 -0.00005 2.07109 R17 2.07099 0.00001 0.00000 0.00003 0.00003 2.07102 R18 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R19 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R20 2.06933 0.00001 0.00000 0.00002 0.00002 2.06934 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65815 0.00001 0.00000 0.00003 0.00003 2.65817 R23 2.63677 0.00000 0.00000 0.00000 0.00000 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 0.00001 0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 0.00001 0.00000 0.00002 0.00002 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 0.00001 0.00000 0.00001 0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07619 0.00001 0.00000 0.00003 0.00003 2.07622 R33 2.07679 0.00003 0.00000 0.00008 0.00008 2.07687 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17256 -0.00082 0.00000 -0.00212 -0.00212 2.17044 A2 2.09391 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01624 0.00107 0.00000 0.00276 0.00276 2.01900 A4 2.25318 -0.00047 0.00000 -0.00122 -0.00122 2.25196 A5 2.03667 -0.00050 0.00000 -0.00130 -0.00130 2.03536 A6 1.99332 0.00097 0.00000 0.00253 0.00253 1.99585 A7 1.88847 0.00006 0.00000 0.00015 0.00015 1.88862 A8 1.90853 0.00008 0.00000 -0.00022 -0.00022 1.90831 A9 2.03733 -0.00027 0.00000 -0.00032 -0.00032 2.03701 A10 1.85055 0.00046 0.00000 0.00003 0.00003 1.85058 A11 1.85536 -0.00049 0.00000 -0.00019 -0.00019 1.85517 A12 1.91389 0.00021 0.00000 0.00058 0.00058 1.91447 A13 1.93260 0.00003 0.00000 0.00009 0.00009 1.93269 A14 1.95296 -0.00009 0.00000 -0.00025 -0.00025 1.95271 A15 1.94425 0.00001 0.00000 0.00001 0.00001 1.94426 A16 1.87933 0.00002 0.00000 0.00006 0.00006 1.87939 A17 1.86967 0.00000 0.00000 -0.00001 -0.00001 1.86966 A18 1.88155 0.00004 0.00000 0.00010 0.00010 1.88165 A19 1.91748 0.00003 0.00000 0.00009 0.00009 1.91756 A20 1.97808 -0.00007 0.00000 -0.00018 -0.00018 1.97790 A21 1.87189 0.00001 0.00000 0.00003 0.00003 1.87192 A22 1.90710 0.00004 0.00000 0.00010 0.00010 1.90720 A23 1.92404 -0.00002 0.00000 -0.00006 -0.00006 1.92398 A24 1.86415 0.00001 0.00000 0.00003 0.00003 1.86418 A25 1.94228 -0.00001 0.00000 -0.00002 -0.00002 1.94226 A26 1.91979 -0.00004 0.00000 -0.00010 -0.00010 1.91969 A27 1.96325 0.00001 0.00000 0.00002 0.00002 1.96327 A28 1.88170 0.00003 0.00000 0.00008 0.00008 1.88178 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87366 0.00001 0.00000 0.00004 0.00004 1.87369 A31 1.90981 0.00000 0.00000 -0.00001 -0.00001 1.90980 A32 1.95982 0.00001 0.00000 0.00001 0.00001 1.95983 A33 1.96178 -0.00004 0.00000 -0.00011 -0.00011 1.96167 A34 1.87434 0.00000 0.00000 0.00000 0.00000 1.87434 A35 1.87469 0.00003 0.00000 0.00008 0.00008 1.87477 A36 1.87944 0.00001 0.00000 0.00003 0.00003 1.87947 A37 2.10148 0.00000 0.00000 0.00000 0.00000 2.10147 A38 2.13655 0.00000 0.00000 0.00000 0.00000 2.13655 A39 2.04510 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09198 0.00000 0.00000 0.00000 0.00000 2.09199 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09397 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12200 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A54 2.07081 0.00000 0.00000 0.00001 0.00001 2.07082 A55 1.94513 -0.00017 0.00000 -0.00045 -0.00045 1.94468 A56 1.94475 -0.00013 0.00000 -0.00035 -0.00035 1.94440 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88411 0.00002 0.00000 0.00005 0.00005 1.88416 A60 1.88266 0.00001 0.00000 0.00002 0.00002 1.88269 D1 3.12178 -0.00034 0.00000 -0.00003 -0.00003 3.12175 D2 -0.02727 0.00036 0.00000 0.00008 0.00008 -0.02719 D3 0.01496 -0.00037 0.00000 -0.00009 -0.00009 0.01487 D4 -3.13408 0.00034 0.00000 0.00001 0.00001 -3.13407 D5 2.16017 -0.00003 0.00000 -0.00008 -0.00008 2.16009 D6 -2.05032 -0.00008 0.00000 -0.00021 -0.00021 -2.05053 D7 0.05387 -0.00005 0.00000 -0.00013 -0.00013 0.05374 D8 -1.01481 -0.00003 0.00000 -0.00007 -0.00008 -1.01489 D9 1.05788 -0.00008 0.00000 -0.00020 -0.00020 1.05768 D10 -3.12111 -0.00005 0.00000 -0.00012 -0.00012 -3.12123 D11 -1.39626 0.00129 0.00000 0.00000 0.00000 -1.39626 D12 2.87878 0.00067 0.00000 0.00000 0.00000 2.87878 D13 0.69407 0.00053 0.00000 -0.00035 -0.00035 0.69373 D14 1.75263 0.00061 0.00000 -0.00009 -0.00009 1.75254 D15 -0.25551 -0.00001 0.00000 -0.00009 -0.00009 -0.25560 D16 -2.44022 -0.00015 0.00000 -0.00044 -0.00044 -2.44065 D17 0.96906 0.00016 0.00000 0.00007 0.00007 0.96913 D18 3.06581 0.00015 0.00000 0.00004 0.00004 3.06585 D19 -1.10973 0.00014 0.00000 0.00001 0.00001 -1.10972 D20 -1.06329 -0.00020 0.00000 -0.00001 -0.00001 -1.06330 D21 1.03346 -0.00021 0.00000 -0.00004 -0.00004 1.03342 D22 3.14111 -0.00022 0.00000 -0.00007 -0.00007 3.14103 D23 -3.05961 0.00003 0.00000 -0.00008 -0.00008 -3.05970 D24 -0.96286 0.00002 0.00000 -0.00011 -0.00011 -0.96297 D25 1.14478 0.00000 0.00000 -0.00014 -0.00014 1.14464 D26 1.05079 0.00015 0.00000 -0.00004 -0.00004 1.05075 D27 -1.08806 0.00012 0.00000 -0.00010 -0.00010 -1.08817 D28 -3.14107 0.00014 0.00000 -0.00005 -0.00005 -3.14112 D29 -3.12444 -0.00031 0.00000 -0.00020 -0.00020 -3.12464 D30 1.01989 -0.00033 0.00000 -0.00026 -0.00026 1.01963 D31 -1.03311 -0.00031 0.00000 -0.00021 -0.00021 -1.03332 D32 -1.13122 0.00007 0.00000 0.00001 0.00001 -1.13120 D33 3.01312 0.00005 0.00000 -0.00005 -0.00005 3.01307 D34 0.96011 0.00007 0.00000 0.00000 0.00000 0.96012 D35 -3.06425 -0.00008 0.00000 -0.00020 -0.00020 -3.06445 D36 -0.98006 -0.00007 0.00000 -0.00019 -0.00019 -0.98025 D37 1.10756 -0.00007 0.00000 -0.00019 -0.00019 1.10737 D38 -0.88394 -0.00012 0.00000 -0.00031 -0.00031 -0.88425 D39 1.20025 -0.00011 0.00000 -0.00029 -0.00029 1.19996 D40 -2.99531 -0.00011 0.00000 -0.00030 -0.00030 -2.99561 D41 1.15966 -0.00010 0.00000 -0.00025 -0.00025 1.15941 D42 -3.03933 -0.00009 0.00000 -0.00023 -0.00023 -3.03957 D43 -0.95171 -0.00009 0.00000 -0.00024 -0.00024 -0.95195 D44 -2.92489 0.00006 0.00000 0.00016 0.00016 -2.92472 D45 -0.84534 0.00007 0.00000 0.00017 0.00017 -0.84517 D46 1.27707 0.00005 0.00000 0.00014 0.00014 1.27721 D47 1.21370 0.00004 0.00000 0.00011 0.00011 1.21381 D48 -2.98993 0.00004 0.00000 0.00011 0.00011 -2.98982 D49 -0.86752 0.00003 0.00000 0.00008 0.00008 -0.86744 D50 -0.86738 0.00004 0.00000 0.00011 0.00011 -0.86727 D51 1.21217 0.00005 0.00000 0.00012 0.00012 1.21228 D52 -2.94861 0.00003 0.00000 0.00009 0.00009 -2.94852 D53 1.25233 -0.00006 0.00000 -0.00016 -0.00016 1.25217 D54 -1.87788 -0.00017 0.00000 -0.00044 -0.00044 -1.87832 D55 -2.94372 -0.00003 0.00000 -0.00008 -0.00008 -2.94380 D56 0.20925 -0.00014 0.00000 -0.00035 -0.00035 0.20890 D57 -0.87364 0.00001 0.00000 0.00002 0.00002 -0.87362 D58 2.27933 -0.00010 0.00000 -0.00025 -0.00025 2.27908 D59 -3.12828 -0.00009 0.00000 -0.00024 -0.00024 -3.12852 D60 0.01634 -0.00009 0.00000 -0.00023 -0.00023 0.01611 D61 0.00252 0.00001 0.00000 0.00002 0.00002 0.00254 D62 -3.13605 0.00001 0.00000 0.00003 0.00003 -3.13602 D63 3.13012 0.00010 0.00000 0.00025 0.00025 3.13037 D64 -0.01649 0.00010 0.00000 0.00027 0.00027 -0.01622 D65 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D66 3.13613 0.00000 0.00000 0.00000 0.00000 3.13613 D67 -0.00215 -0.00001 0.00000 -0.00002 -0.00002 -0.00217 D68 -3.14123 -0.00001 0.00000 -0.00002 -0.00002 -3.14125 D69 3.13646 -0.00001 0.00000 -0.00003 -0.00003 3.13643 D70 -0.00262 -0.00001 0.00000 -0.00003 -0.00003 -0.00266 D71 -0.00038 0.00001 0.00000 0.00002 0.00002 -0.00036 D72 -3.14036 0.00001 0.00000 0.00002 0.00002 -3.14035 D73 3.13870 0.00001 0.00000 0.00002 0.00002 3.13872 D74 -0.00128 0.00001 0.00000 0.00002 0.00002 -0.00126 D75 0.00241 -0.00001 0.00000 -0.00001 -0.00001 0.00240 D76 -3.13822 -0.00001 0.00000 -0.00001 -0.00001 -3.13823 D77 -3.14079 -0.00001 0.00000 -0.00001 -0.00001 -3.14080 D78 0.00177 -0.00001 0.00000 -0.00001 -0.00001 0.00175 D79 -0.00201 0.00000 0.00000 0.00001 0.00001 -0.00199 D80 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D81 3.13863 0.00000 0.00000 0.00001 0.00001 3.13864 D82 0.00200 0.00000 0.00000 0.00000 0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.019309 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.029861 0.001800 NO RMS Displacement 0.008445 0.001200 NO Predicted change in Energy=-1.749719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341546 0.683461 0.317505 2 6 0 0.444269 -0.178912 0.953012 3 6 0 1.517802 0.092036 1.992042 4 1 0 2.430921 0.420390 1.466848 5 6 0 1.887245 -1.231985 2.704914 6 1 0 2.191787 -1.994234 1.975713 7 1 0 2.712805 -1.098596 3.410696 8 1 0 1.033285 -1.639303 3.260455 9 14 0 1.131017 1.448737 3.302868 10 6 0 -0.411194 0.968933 4.289339 11 1 0 -0.698236 1.761973 4.989748 12 1 0 -1.253924 0.801139 3.609038 13 1 0 -0.269511 0.048716 4.867445 14 6 0 0.881248 3.173344 2.548725 15 1 0 0.887288 3.925001 3.347351 16 1 0 1.677843 3.438161 1.843386 17 1 0 -0.073964 3.263554 2.020932 18 6 0 2.636720 1.565471 4.453656 19 6 0 3.841141 2.135003 3.996271 20 6 0 4.967994 2.219870 4.814761 21 6 0 4.917768 1.735517 6.123488 22 6 0 3.736490 1.169077 6.603367 23 6 0 2.614136 1.086165 5.775928 24 1 0 1.704346 0.642887 6.174150 25 1 0 3.687591 0.792270 7.622158 26 1 0 5.793258 1.800909 6.764577 27 1 0 5.883705 2.665294 4.433469 28 1 0 3.905635 2.524592 2.981578 29 6 0 -1.360732 0.298485 -0.717863 30 1 0 -2.363363 0.656608 -0.446577 31 1 0 -1.125790 0.741120 -1.695997 32 1 0 -1.413191 -0.788510 -0.844608 33 1 0 -0.247036 1.750344 0.512634 34 1 0 0.308067 -1.236888 0.710406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571193 1.518377 0.000000 4 H 3.012768 2.137751 1.103373 0.000000 5 C 3.786313 2.502060 1.548453 2.135120 0.000000 6 H 4.041965 2.719399 2.192497 2.479222 1.097953 7 H 4.698151 3.468759 2.204137 2.483007 1.094290 8 H 3.993288 2.793560 2.200264 3.068020 1.097170 9 Si 3.415624 2.939845 1.925748 2.473503 2.848808 10 C 3.982689 3.630488 3.125308 4.042892 3.554894 11 H 4.808354 4.622508 4.084820 4.899213 4.568256 12 H 3.417671 3.301338 3.286331 4.279257 3.849413 13 H 4.594567 3.985483 3.385898 4.358272 3.311848 14 C 3.559928 3.738298 3.195240 3.339267 4.521433 15 H 4.604083 4.771921 4.114126 4.266309 5.292178 16 H 3.740938 3.923988 3.353246 3.133025 4.753561 17 H 3.103248 3.641372 3.548673 3.829496 4.952176 18 C 5.172596 4.483773 3.079371 3.205399 3.383130 19 C 5.756315 5.114134 3.686265 3.365501 4.101454 20 C 7.125804 6.413372 4.939559 4.569834 5.085054 21 C 7.904217 7.100074 5.597289 5.440428 5.447641 22 C 7.508546 6.676998 5.229427 5.352464 4.937888 23 C 6.220338 5.437762 4.063008 4.364057 3.915778 24 H 6.203838 5.433546 4.222353 4.768240 3.947682 25 H 8.342886 7.479294 6.074250 6.293279 5.614103 26 H 8.969350 8.142828 6.631505 6.424723 6.398144 27 H 7.721566 7.056242 5.625240 5.075643 5.843661 28 H 5.340936 4.837878 3.549402 2.982759 4.273443 29 C 1.502975 2.505546 3.958809 4.377723 4.960554 30 H 2.161548 3.246497 4.618338 5.167413 5.618394 31 H 2.161608 3.213843 4.583832 4.770393 5.686786 32 H 2.160007 2.655787 4.172849 4.645586 4.867099 33 H 1.088690 2.096154 2.837831 3.138591 4.272650 34 H 2.064971 1.093948 2.207281 2.797371 2.543991 6 7 8 9 10 6 H 0.000000 7 H 1.769973 0.000000 8 H 1.765973 1.770798 0.000000 9 Si 3.839352 3.000431 3.089878 0.000000 10 C 4.572607 3.847865 3.154048 1.892552 0.000000 11 H 5.616558 4.723501 4.190143 2.507956 1.096301 12 H 4.728085 4.402644 3.362826 2.490194 1.095973 13 H 4.312046 3.511788 2.670038 2.523775 1.095937 14 C 5.361876 4.727269 4.867365 1.898785 3.091855 15 H 6.214535 5.345377 5.566897 2.488627 3.363292 16 H 5.458256 4.910170 5.310760 2.527234 4.055101 17 H 5.725382 5.359653 5.176912 2.527627 3.244176 18 C 4.360007 2.861958 3.776944 1.898705 3.110087 19 C 4.884017 3.474507 4.761393 2.880372 4.419046 20 C 5.790180 4.250822 5.726344 4.195576 5.547664 21 C 6.208547 4.500366 5.888597 4.730499 5.687670 22 C 5.814449 4.047643 5.135112 4.214260 4.753742 23 C 4.910078 3.221372 4.031733 2.906394 3.372879 24 H 4.981854 3.418542 3.761427 3.036834 2.852074 25 H 6.471814 4.718262 5.655293 5.061945 5.285729 26 H 7.092737 5.398595 6.838952 5.817554 6.731583 27 H 6.432886 5.026682 6.590303 5.034512 6.521056 28 H 4.936479 3.838551 5.066181 2.993192 4.771303 29 C 5.013213 5.965782 5.031238 4.868078 5.140351 30 H 5.800331 6.612624 5.527252 5.186184 5.131999 31 H 5.654196 6.648134 5.907151 5.530149 6.032146 32 H 4.733270 5.935286 4.853930 5.355355 5.518154 33 H 4.702161 5.027513 4.547466 3.126564 3.860189 34 H 2.392274 3.618489 2.681535 3.822394 4.265179 11 12 13 14 15 11 H 0.000000 12 H 1.771538 0.000000 13 H 1.770314 1.766011 0.000000 14 C 3.231923 3.363120 4.057586 0.000000 15 H 3.144844 3.796285 4.321395 1.096735 0.000000 16 H 4.284267 4.320494 4.942211 1.096447 1.767456 17 H 3.385015 3.158777 4.298378 1.095049 1.766608 18 C 3.383480 4.053972 3.304232 3.048885 3.138759 19 C 4.661769 5.280988 4.691375 3.454637 3.514319 20 C 5.687394 6.494523 5.669934 4.769227 4.659713 21 C 5.729360 6.729435 5.597393 5.580302 5.361487 22 C 4.756268 5.831433 4.507403 5.348796 5.129787 23 C 3.470822 4.442808 3.196415 4.215929 4.115699 24 H 2.903027 3.918699 2.440621 4.497156 4.408021 25 H 5.206283 6.365829 4.878522 6.267758 5.994136 26 H 6.729861 7.785868 6.589875 6.617011 6.344899 27 H 6.666887 7.422972 6.700514 5.369819 5.265995 28 H 5.080351 5.475861 5.207524 3.123325 3.347440 29 C 5.929378 4.357310 5.696386 4.895088 5.893317 30 H 5.792073 4.207109 5.743916 5.082647 5.970178 31 H 6.776733 5.306922 6.655178 5.287870 6.294834 32 H 6.407483 4.731524 5.885278 5.698723 6.714307 33 H 4.499807 3.391539 4.675513 2.728300 3.748526 34 H 5.321520 3.872395 4.389459 4.812286 5.825296 16 17 18 19 20 16 H 0.000000 17 H 1.769417 0.000000 18 C 3.352599 4.018636 0.000000 19 C 3.318583 4.528095 1.408616 0.000000 20 C 4.597651 5.857994 2.448157 1.395323 0.000000 21 C 5.631641 6.639521 2.832037 2.417388 1.396383 22 C 5.660759 6.317048 2.447015 2.782250 2.412443 23 C 4.676902 5.105575 1.406644 2.402661 2.783842 24 H 5.154588 5.222978 2.163466 3.396389 3.871203 25 H 6.665885 7.185420 3.426598 3.869569 3.399846 26 H 6.620827 7.685427 3.919122 3.403806 2.158326 27 H 4.999513 6.455391 3.428255 2.155091 1.087342 28 H 2.663296 4.160062 2.167273 1.088826 2.140566 29 C 5.064633 4.236557 6.658039 7.256401 8.622901 30 H 5.414085 4.257478 7.059685 7.773058 9.158290 31 H 5.259431 4.613520 7.256325 7.682137 9.039406 32 H 5.885962 5.140435 7.072100 7.719394 9.044243 33 H 2.885271 2.143531 4.886909 5.384876 6.776820 34 H 5.001601 4.702914 5.223769 5.886355 7.107027 21 22 23 24 25 21 C 0.000000 22 C 1.395191 0.000000 23 C 2.418507 1.396856 0.000000 24 H 3.394479 2.142595 1.087564 0.000000 25 H 2.156169 1.087340 2.155747 2.460143 0.000000 26 H 1.087085 2.157660 3.405158 4.290550 2.487294 27 H 2.157239 3.399655 3.871165 4.958542 4.301032 28 H 3.393914 3.870838 3.397857 4.310337 4.958172 29 C 9.396207 8.963259 7.654368 7.550706 9.761421 30 H 9.866340 9.336624 7.979949 7.770487 10.086473 31 H 9.932661 9.628310 8.362760 8.364121 10.488053 32 H 9.747108 9.264108 7.972783 7.812228 10.010143 33 H 7.626080 7.300916 6.027413 6.089919 8.181964 34 H 7.706231 7.229782 6.031090 5.944380 7.956820 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289279 2.457752 0.000000 29 C 10.460581 9.198907 6.809996 0.000000 30 H 10.947175 9.791007 7.385252 1.098689 0.000000 31 H 10.980786 9.508197 7.097585 1.099031 1.760619 32 H 10.795262 9.645287 7.342088 1.095616 1.774718 33 H 8.693359 7.334580 4.892834 2.205071 2.568109 34 H 8.715992 7.757317 5.678860 2.679965 3.472819 31 32 33 34 31 H 0.000000 32 H 1.774043 0.000000 33 H 2.582400 3.106091 0.000000 34 H 3.429174 2.362591 3.044800 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2615587 0.3032427 0.2990620 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6592169966 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000814 -0.000371 -0.000719 Rot= 1.000000 0.000066 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937148566 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004716955 0.006756531 -0.006114956 2 6 0.003818642 -0.006538586 0.006975848 3 6 0.001753529 -0.002149508 -0.000434928 4 1 -0.000545536 0.001621592 0.000090303 5 6 0.000131571 0.000075234 0.000081544 6 1 -0.000025664 0.000005101 0.000000215 7 1 0.000019496 -0.000033837 0.000010057 8 1 -0.000001395 0.000001999 0.000021338 9 14 -0.000008930 0.000100725 0.000018081 10 6 -0.000027152 -0.000017736 -0.000053312 11 1 0.000080575 -0.000069326 0.000105967 12 1 -0.000059884 0.000137900 0.000020302 13 1 -0.000043553 -0.000079723 -0.000123982 14 6 -0.000010153 0.000010259 -0.000003113 15 1 0.000080295 0.000015190 -0.000008440 16 1 -0.000042220 -0.000035622 -0.000054405 17 1 -0.000028638 0.000047228 0.000064991 18 6 0.000075155 -0.000297069 -0.000062650 19 6 -0.000007042 0.000008606 0.000009271 20 6 -0.000015153 0.000033918 0.000016162 21 6 -0.000006982 0.000004330 0.000003676 22 6 -0.000009283 0.000027291 0.000007786 23 6 -0.000080085 0.000238005 0.000079751 24 1 0.000016480 -0.000055930 -0.000019636 25 1 0.000000713 -0.000009258 -0.000001587 26 1 -0.000006105 0.000011934 0.000006925 27 1 0.000004591 -0.000016073 -0.000003089 28 1 0.000008672 -0.000026175 -0.000007096 29 6 -0.000495362 0.000329823 -0.000406582 30 1 -0.000027175 -0.000067081 -0.000040756 31 1 -0.000083675 0.000023762 0.000008721 32 1 0.000068874 0.000005343 -0.000010909 33 1 -0.000217398 0.000345022 -0.000227829 34 1 0.000399745 -0.000403867 0.000052333 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975848 RMS 0.001480278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011280847 RMS 0.000872594 Search for a local minimum. Step number 57 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00851261 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01128 0.00000 0.05000 0.05000 2.56061 R2 2.84021 0.00060 0.00000 0.00266 0.00266 2.84288 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86932 0.00065 0.00000 0.00287 0.00287 2.87219 R5 2.06726 0.00033 0.00000 0.00146 0.00146 2.06873 R6 2.08507 -0.00001 0.00000 -0.00006 -0.00006 2.08501 R7 2.92615 0.00004 0.00000 0.00019 0.00019 2.92635 R8 3.63914 0.00003 0.00000 0.00011 0.00011 3.63925 R9 2.07483 -0.00001 0.00000 -0.00005 -0.00005 2.07478 R10 2.06791 0.00002 0.00000 0.00008 0.00008 2.06798 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57641 0.00002 0.00000 0.00009 0.00009 3.57649 R13 3.58818 0.00004 0.00000 0.00016 0.00016 3.58834 R14 3.58803 0.00000 0.00000 0.00000 0.00000 3.58803 R15 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07170 R16 2.07109 0.00001 0.00000 0.00005 0.00005 2.07114 R17 2.07102 -0.00001 0.00000 -0.00002 -0.00002 2.07100 R18 2.07253 0.00000 0.00000 0.00002 0.00002 2.07254 R19 2.07198 0.00000 0.00000 -0.00001 -0.00001 2.07197 R20 2.06934 0.00000 0.00000 -0.00001 -0.00001 2.06933 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65817 -0.00001 0.00000 -0.00003 -0.00003 2.65814 R23 2.63678 0.00000 0.00000 -0.00001 -0.00001 2.63677 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63878 0.00000 0.00000 -0.00001 -0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63653 -0.00001 0.00000 -0.00002 -0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00000 0.00000 -0.00001 -0.00001 2.63966 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07622 -0.00001 0.00000 -0.00002 -0.00002 2.07620 R33 2.07687 -0.00002 0.00000 -0.00008 -0.00008 2.07678 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17044 0.00048 0.00000 0.00213 0.00213 2.17257 A2 2.09327 0.00015 0.00000 0.00065 0.00065 2.09391 A3 2.01900 -0.00062 0.00000 -0.00277 -0.00277 2.01623 A4 2.25196 0.00028 0.00000 0.00123 0.00123 2.25319 A5 2.03536 0.00030 0.00000 0.00131 0.00131 2.03667 A6 1.99585 -0.00057 0.00000 -0.00254 -0.00254 1.99331 A7 1.88862 -0.00004 0.00000 -0.00021 -0.00021 1.88841 A8 1.90831 0.00023 0.00000 0.00031 0.00031 1.90863 A9 2.03701 -0.00006 0.00000 0.00038 0.00038 2.03739 A10 1.85058 0.00047 0.00000 0.00009 0.00009 1.85067 A11 1.85517 -0.00044 0.00000 -0.00013 -0.00013 1.85504 A12 1.91447 -0.00012 0.00000 -0.00047 -0.00047 1.91399 A13 1.93269 -0.00002 0.00000 -0.00007 -0.00007 1.93261 A14 1.95271 0.00005 0.00000 0.00024 0.00024 1.95295 A15 1.94426 -0.00001 0.00000 -0.00002 -0.00002 1.94424 A16 1.87939 -0.00001 0.00000 -0.00005 -0.00005 1.87934 A17 1.86966 0.00000 0.00000 0.00000 0.00000 1.86966 A18 1.88165 -0.00002 0.00000 -0.00010 -0.00010 1.88155 A19 1.91756 0.00001 0.00000 0.00006 0.00006 1.91763 A20 1.97790 0.00002 0.00000 0.00010 0.00010 1.97800 A21 1.87192 -0.00001 0.00000 -0.00004 -0.00004 1.87188 A22 1.90720 0.00000 0.00000 -0.00001 -0.00001 1.90719 A23 1.92398 0.00000 0.00000 0.00000 0.00000 1.92398 A24 1.86418 -0.00003 0.00000 -0.00012 -0.00012 1.86406 A25 1.94226 0.00001 0.00000 0.00003 0.00003 1.94228 A26 1.91969 0.00003 0.00000 0.00015 0.00015 1.91984 A27 1.96327 -0.00002 0.00000 -0.00008 -0.00008 1.96319 A28 1.88178 -0.00002 0.00000 -0.00007 -0.00007 1.88171 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87369 -0.00001 0.00000 -0.00003 -0.00003 1.87366 A31 1.90980 0.00001 0.00000 0.00002 0.00002 1.90983 A32 1.95983 -0.00002 0.00000 -0.00008 -0.00008 1.95976 A33 1.96167 0.00004 0.00000 0.00016 0.00016 1.96183 A34 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A35 1.87477 -0.00001 0.00000 -0.00007 -0.00007 1.87471 A36 1.87947 -0.00001 0.00000 -0.00004 -0.00004 1.87943 A37 2.10147 0.00001 0.00000 0.00003 0.00003 2.10150 A38 2.13655 0.00000 0.00000 -0.00002 -0.00002 2.13654 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09397 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12200 A53 2.09037 0.00000 0.00000 -0.00001 -0.00001 2.09037 A54 2.07082 0.00000 0.00000 0.00000 0.00000 2.07081 A55 1.94468 0.00010 0.00000 0.00045 0.00045 1.94514 A56 1.94440 0.00008 0.00000 0.00034 0.00034 1.94475 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88416 -0.00001 0.00000 -0.00006 -0.00006 1.88410 A60 1.88269 0.00000 0.00000 -0.00002 -0.00002 1.88267 D1 3.12175 -0.00037 0.00000 -0.00017 -0.00017 3.12158 D2 -0.02719 0.00038 0.00000 0.00019 0.00019 -0.02700 D3 0.01487 -0.00039 0.00000 -0.00027 -0.00027 0.01460 D4 -3.13407 0.00035 0.00000 0.00010 0.00010 -3.13397 D5 2.16009 -0.00008 0.00000 -0.00036 -0.00036 2.15972 D6 -2.05053 -0.00005 0.00000 -0.00024 -0.00024 -2.05077 D7 0.05374 -0.00007 0.00000 -0.00031 -0.00031 0.05343 D8 -1.01489 -0.00005 0.00000 -0.00022 -0.00022 -1.01510 D9 1.05768 -0.00002 0.00000 -0.00009 -0.00009 1.05759 D10 -3.12123 -0.00004 0.00000 -0.00017 -0.00017 -3.12140 D11 -1.39626 0.00129 0.00000 0.00000 0.00000 -1.39626 D12 2.87878 0.00063 0.00000 -0.00016 -0.00016 2.87862 D13 0.69373 0.00065 0.00000 -0.00008 -0.00008 0.69365 D14 1.75254 0.00056 0.00000 -0.00037 -0.00037 1.75217 D15 -0.25560 -0.00010 0.00000 -0.00053 -0.00053 -0.25613 D16 -2.44065 -0.00009 0.00000 -0.00046 -0.00045 -2.44111 D17 0.96913 0.00008 0.00000 -0.00022 -0.00022 0.96890 D18 3.06585 0.00009 0.00000 -0.00018 -0.00018 3.06567 D19 -1.10972 0.00010 0.00000 -0.00017 -0.00017 -1.10989 D20 -1.06330 -0.00024 0.00000 -0.00018 -0.00018 -1.06349 D21 1.03342 -0.00023 0.00000 -0.00014 -0.00014 1.03328 D22 3.14103 -0.00022 0.00000 -0.00013 -0.00013 3.14091 D23 -3.05970 0.00009 0.00000 0.00015 0.00015 -3.05955 D24 -0.96297 0.00010 0.00000 0.00019 0.00019 -0.96278 D25 1.14464 0.00011 0.00000 0.00021 0.00021 1.14485 D26 1.05075 0.00015 0.00000 -0.00006 -0.00006 1.05069 D27 -1.08817 0.00013 0.00000 -0.00016 -0.00016 -1.08833 D28 -3.14112 0.00015 0.00000 -0.00005 -0.00005 -3.14117 D29 -3.12464 -0.00027 0.00000 -0.00019 -0.00019 -3.12483 D30 1.01963 -0.00030 0.00000 -0.00029 -0.00029 1.01933 D31 -1.03332 -0.00027 0.00000 -0.00018 -0.00018 -1.03350 D32 -1.13120 -0.00002 0.00000 -0.00038 -0.00038 -1.13158 D33 3.01307 -0.00004 0.00000 -0.00048 -0.00048 3.01258 D34 0.96012 -0.00001 0.00000 -0.00037 -0.00037 0.95975 D35 -3.06445 -0.00011 0.00000 -0.00050 -0.00050 -3.06496 D36 -0.98025 -0.00011 0.00000 -0.00048 -0.00048 -0.98073 D37 1.10737 -0.00011 0.00000 -0.00047 -0.00047 1.10690 D38 -0.88425 -0.00008 0.00000 -0.00034 -0.00034 -0.88459 D39 1.19996 -0.00007 0.00000 -0.00032 -0.00032 1.19964 D40 -2.99561 -0.00007 0.00000 -0.00031 -0.00031 -2.99592 D41 1.15941 -0.00011 0.00000 -0.00050 -0.00050 1.15891 D42 -3.03957 -0.00011 0.00000 -0.00047 -0.00047 -3.04004 D43 -0.95195 -0.00010 0.00000 -0.00047 -0.00047 -0.95242 D44 -2.92472 0.00007 0.00000 0.00033 0.00033 -2.92440 D45 -0.84517 0.00006 0.00000 0.00028 0.00028 -0.84489 D46 1.27721 0.00007 0.00000 0.00029 0.00029 1.27750 D47 1.21381 0.00004 0.00000 0.00018 0.00018 1.21400 D48 -2.98982 0.00003 0.00000 0.00014 0.00014 -2.98968 D49 -0.86744 0.00003 0.00000 0.00015 0.00015 -0.86729 D50 -0.86727 0.00006 0.00000 0.00026 0.00026 -0.86701 D51 1.21228 0.00005 0.00000 0.00022 0.00022 1.21250 D52 -2.94852 0.00005 0.00000 0.00022 0.00022 -2.94830 D53 1.25217 -0.00003 0.00000 -0.00013 -0.00013 1.25204 D54 -1.87832 -0.00013 0.00000 -0.00059 -0.00059 -1.87890 D55 -2.94380 -0.00002 0.00000 -0.00008 -0.00008 -2.94388 D56 0.20890 -0.00012 0.00000 -0.00054 -0.00054 0.20836 D57 -0.87362 -0.00004 0.00000 -0.00016 -0.00016 -0.87378 D58 2.27908 -0.00014 0.00000 -0.00062 -0.00062 2.27846 D59 -3.12852 -0.00009 0.00000 -0.00040 -0.00040 -3.12892 D60 0.01611 -0.00009 0.00000 -0.00039 -0.00039 0.01572 D61 0.00254 0.00001 0.00000 0.00003 0.00003 0.00257 D62 -3.13602 0.00001 0.00000 0.00005 0.00005 -3.13597 D63 3.13037 0.00009 0.00000 0.00041 0.00041 3.13079 D64 -0.01622 0.00010 0.00000 0.00045 0.00045 -0.01578 D65 -0.00046 -0.00001 0.00000 -0.00003 -0.00003 -0.00048 D66 3.13613 0.00000 0.00000 0.00001 0.00001 3.13614 D67 -0.00217 -0.00001 0.00000 -0.00004 -0.00004 -0.00220 D68 -3.14125 -0.00001 0.00000 -0.00004 -0.00004 -3.14129 D69 3.13643 -0.00001 0.00000 -0.00005 -0.00005 3.13638 D70 -0.00266 -0.00001 0.00000 -0.00005 -0.00005 -0.00271 D71 -0.00036 0.00001 0.00000 0.00003 0.00003 -0.00033 D72 -3.14035 0.00001 0.00000 0.00003 0.00003 -3.14032 D73 3.13872 0.00001 0.00000 0.00003 0.00003 3.13876 D74 -0.00126 0.00001 0.00000 0.00003 0.00003 -0.00123 D75 0.00240 -0.00001 0.00000 -0.00002 -0.00002 0.00237 D76 -3.13823 -0.00001 0.00000 -0.00002 -0.00002 -3.13826 D77 -3.14080 -0.00001 0.00000 -0.00002 -0.00002 -3.14082 D78 0.00175 -0.00001 0.00000 -0.00002 -0.00002 0.00173 D79 -0.00199 0.00001 0.00000 0.00002 0.00002 -0.00197 D80 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D81 3.13864 0.00000 0.00000 0.00002 0.00002 3.13866 D82 0.00199 0.00000 0.00000 -0.00001 -0.00001 0.00198 Item Value Threshold Converged? Maximum Force 0.011281 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.029563 0.001800 NO RMS Displacement 0.008519 0.001200 NO Predicted change in Energy=-4.053181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354515 0.691346 0.304878 2 6 0 0.448087 -0.185443 0.955368 3 6 0 1.521859 0.087987 1.995721 4 1 0 2.434846 0.416503 1.470464 5 6 0 1.892269 -1.234656 2.710869 6 1 0 2.197733 -1.997715 1.982946 7 1 0 2.717451 -1.099640 3.416847 8 1 0 1.038426 -1.641884 3.266718 9 14 0 1.133806 1.445934 3.304969 10 6 0 -0.408512 0.966401 4.291492 11 1 0 -0.695935 1.759843 4.991282 12 1 0 -1.251167 0.797831 3.611247 13 1 0 -0.266605 0.046657 4.870269 14 6 0 0.883449 3.169756 2.549016 15 1 0 0.889101 3.922249 3.346869 16 1 0 1.680081 3.434109 1.843554 17 1 0 -0.071674 3.259220 2.020950 18 6 0 2.639065 1.564754 4.456121 19 6 0 3.843370 2.134317 3.998503 20 6 0 4.969743 2.221104 4.817447 21 6 0 4.919116 1.738744 6.126888 22 6 0 3.737936 1.172327 6.607004 23 6 0 2.616075 1.087481 5.779104 24 1 0 1.706345 0.644252 6.177521 25 1 0 3.688727 0.797043 7.626342 26 1 0 5.794222 1.805659 6.768343 27 1 0 5.885394 2.666472 4.435947 28 1 0 3.908155 2.522419 2.983260 29 6 0 -1.373930 0.305170 -0.731866 30 1 0 -2.377078 0.662543 -0.461554 31 1 0 -1.139032 0.747451 -1.710121 32 1 0 -1.425385 -0.781925 -0.858045 33 1 0 -0.262680 1.759537 0.497738 34 1 0 0.315132 -1.245215 0.715320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596877 1.519896 0.000000 4 H 3.035566 2.138895 1.103342 0.000000 5 C 3.813964 2.503657 1.548556 2.135257 0.000000 6 H 4.069513 2.720572 2.192515 2.479377 1.097925 7 H 4.725353 3.470540 2.204427 2.483338 1.094330 8 H 4.019546 2.795006 2.200363 3.068139 1.097201 9 Si 3.432936 2.941466 1.925808 2.473427 2.848471 10 C 3.996457 3.631835 3.125461 4.042929 3.554802 11 H 4.818780 4.624016 4.084985 4.899236 4.567944 12 H 3.427448 3.302723 3.286864 4.279609 3.850048 13 H 4.611524 3.986365 3.385755 4.358130 3.311421 14 C 3.565282 3.739868 3.195466 3.339238 4.521367 15 H 4.608582 4.773562 4.114310 4.266202 5.291928 16 H 3.745645 3.925282 3.353315 3.132860 4.753381 17 H 3.101433 3.642982 3.549183 3.829715 4.952573 18 C 5.192031 4.485403 3.079377 3.205360 3.382352 19 C 5.774710 5.115653 3.686193 3.365384 4.100582 20 C 7.145010 6.415021 4.939659 4.569965 5.084367 21 C 7.924899 7.101916 5.597579 5.440791 5.447209 22 C 7.529694 6.678895 5.229792 5.352883 4.937602 23 C 6.240872 5.439571 4.063285 4.364337 3.915390 24 H 6.223929 5.435300 4.222667 4.768539 3.947472 25 H 8.364378 7.481238 6.074700 6.293796 5.613994 26 H 8.990275 8.144712 6.631848 6.425161 6.397800 27 H 7.739723 7.057772 5.625275 5.075700 5.842921 28 H 5.356950 4.839104 3.549099 2.982294 4.272423 29 C 1.504385 2.531246 3.984029 4.401071 4.989143 30 H 2.163101 3.272354 4.644354 5.191131 5.647208 31 H 2.163061 3.239455 4.609609 4.795649 5.715128 32 H 2.160943 2.674725 4.193682 4.664714 4.893765 33 H 1.089340 2.120745 2.867509 3.166477 4.301970 34 H 2.089774 1.094723 2.207497 2.797273 2.543559 6 7 8 9 10 6 H 0.000000 7 H 1.769948 0.000000 8 H 1.765978 1.770788 0.000000 9 Si 3.839063 3.000067 3.089528 0.000000 10 C 4.572514 3.847750 3.153878 1.892597 0.000000 11 H 5.616284 4.722997 4.189735 2.508016 1.096298 12 H 4.728779 4.403194 3.363502 2.490369 1.096000 13 H 4.311502 3.511556 2.669392 2.523746 1.095925 14 C 5.361953 4.726991 4.867340 1.898869 3.091951 15 H 6.214401 5.344823 5.566713 2.488728 3.363502 16 H 5.458215 4.909814 5.310633 2.527250 4.055146 17 H 5.725995 5.359796 5.177363 2.527824 3.244355 18 C 4.359192 2.860985 3.776143 1.898704 3.110122 19 C 4.883060 3.473398 4.760558 2.880382 4.419092 20 C 5.789375 4.249922 5.725616 4.195580 5.547660 21 C 6.208003 4.499786 5.888036 4.730490 5.687602 22 C 5.814061 4.047262 5.134652 4.214237 4.753634 23 C 4.909609 3.220875 4.031190 2.906365 3.372800 24 H 4.981557 3.418306 3.761025 3.036782 2.851930 25 H 6.471603 4.718117 5.654978 5.061912 5.285573 26 H 7.092278 5.398131 6.838460 5.817546 6.731498 27 H 6.432005 5.025736 6.589546 5.034522 6.521071 28 H 4.935360 3.837328 5.065285 2.993214 4.771402 29 C 5.042843 5.993723 5.059561 4.887343 5.157847 30 H 5.829361 6.640897 5.556624 5.208330 5.153545 31 H 5.684073 6.676077 5.934574 5.550207 6.049872 32 H 4.761970 5.961437 4.880939 5.370614 5.532486 33 H 4.730372 5.057398 4.574909 3.151042 3.878518 34 H 2.391092 3.618090 2.681443 3.823453 4.266604 11 12 13 14 15 11 H 0.000000 12 H 1.771510 0.000000 13 H 1.770304 1.766002 0.000000 14 C 3.232177 3.363175 4.057658 0.000000 15 H 3.145223 3.796397 4.321645 1.096744 0.000000 16 H 4.284485 4.320523 4.942209 1.096441 1.767452 17 H 3.385366 3.158906 4.298509 1.095043 1.766567 18 C 3.383295 4.054120 3.304400 3.048814 3.138566 19 C 4.661666 5.281142 4.691502 3.454603 3.514119 20 C 5.687080 6.494639 5.670127 4.769016 4.659198 21 C 5.728773 6.729499 5.597673 5.579925 5.360710 22 C 4.755518 5.831463 4.507741 5.348372 5.128977 23 C 3.470180 4.442866 3.196739 4.215606 4.115108 24 H 2.902181 3.918701 2.441016 4.496818 4.407463 25 H 5.205362 6.365810 4.878900 6.267263 5.993221 26 H 6.729204 7.785916 6.590174 6.616583 6.344024 27 H 6.666653 7.423102 6.700683 5.369660 5.265549 28 H 5.080484 5.476054 5.207573 3.123533 3.347599 29 C 5.943919 4.372690 5.716373 4.905691 5.902597 30 H 5.810657 4.227729 5.767301 5.097126 5.983118 31 H 6.791912 5.322788 6.674862 5.300778 6.306014 32 H 6.419292 4.743474 5.902788 5.705660 6.720669 33 H 4.514382 3.405279 4.696063 2.740451 3.757854 34 H 5.323202 3.874754 4.389870 4.814291 5.827278 16 17 18 19 20 16 H 0.000000 17 H 1.769379 0.000000 18 C 3.352558 4.018629 0.000000 19 C 3.318597 4.528101 1.408604 0.000000 20 C 4.597532 5.857812 2.448144 1.395319 0.000000 21 C 5.631391 6.639168 2.832025 2.417380 1.396377 22 C 5.660467 6.316656 2.447001 2.782232 2.412425 23 C 4.676677 5.105308 1.406628 2.402635 2.783817 24 H 5.154344 5.222690 2.163448 3.396363 3.871178 25 H 6.665540 7.184939 3.426583 3.869552 3.399829 26 H 6.620541 7.685006 3.919110 3.403800 2.158322 27 H 4.999442 6.455247 3.428241 2.155089 1.087342 28 H 2.663536 4.160283 2.167263 1.088824 2.140561 29 C 5.074449 4.242674 6.678764 7.276152 8.643371 30 H 5.427305 4.268541 7.082316 7.794370 9.180018 31 H 5.272014 4.622676 7.277674 7.702994 9.060791 32 H 5.892155 5.143150 7.089923 7.736297 9.062397 33 H 2.896503 2.146091 4.911910 5.408832 6.800821 34 H 5.003206 4.705765 5.224001 5.886339 7.106913 21 22 23 24 25 21 C 0.000000 22 C 1.395179 0.000000 23 C 2.418490 1.396850 0.000000 24 H 3.394462 2.142588 1.087564 0.000000 25 H 2.156158 1.087341 2.155742 2.460136 0.000000 26 H 1.087085 2.157650 3.405142 4.290534 2.487284 27 H 2.157233 3.399637 3.871141 4.958518 4.301015 28 H 3.393904 3.870819 3.397831 4.310310 4.958153 29 C 9.418071 8.985664 7.676254 7.572496 9.784277 30 H 9.889399 9.360438 8.003622 7.794356 10.110695 31 H 9.955025 9.650902 8.384804 8.385804 10.510911 32 H 9.767074 9.284715 7.992485 7.832043 10.031555 33 H 7.651063 7.326177 6.052414 6.113988 8.207131 34 H 7.706215 7.229940 6.031395 5.944846 7.957021 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289271 2.457748 0.000000 29 C 10.482700 9.218450 6.827794 0.000000 30 H 10.970336 9.811711 7.404730 1.098676 0.000000 31 H 11.003371 9.528869 7.117052 1.098987 1.760365 32 H 10.815734 9.662570 7.356694 1.095602 1.774658 33 H 8.718295 7.357365 4.914842 2.204992 2.567940 34 H 8.715925 7.757072 5.678770 2.711267 3.503222 31 32 33 34 31 H 0.000000 32 H 1.773984 0.000000 33 H 2.582045 3.106294 0.000000 34 H 3.459490 2.391550 3.067531 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2608517 0.3022763 0.2980947 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5640335604 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000792 0.000178 0.000757 Rot= 1.000000 -0.000053 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936926616 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011336373 -0.011115355 0.007037944 2 6 -0.012242574 0.011456250 -0.006165643 3 6 0.000704344 -0.001701590 -0.001327302 4 1 -0.000529743 0.001673390 0.000063785 5 6 -0.000096581 -0.000042490 -0.000088072 6 1 -0.000005784 -0.000025655 -0.000009515 7 1 -0.000000225 0.000051122 -0.000055699 8 1 0.000022275 0.000026111 0.000004341 9 14 -0.000222111 0.000240892 -0.000040743 10 6 -0.000036046 -0.000034464 -0.000071167 11 1 0.000100314 -0.000062884 0.000114404 12 1 -0.000000549 0.000136285 -0.000002360 13 1 -0.000046117 -0.000087517 -0.000103593 14 6 0.000014373 -0.000035154 -0.000036534 15 1 0.000084642 -0.000003344 -0.000005511 16 1 -0.000036352 -0.000028386 -0.000056408 17 1 -0.000037613 -0.000014063 0.000051461 18 6 0.000073731 -0.000295869 -0.000069915 19 6 0.000003586 0.000004664 -0.000001203 20 6 -0.000009868 0.000036933 0.000011131 21 6 0.000001958 0.000005581 0.000004986 22 6 -0.000011832 0.000024285 0.000015938 23 6 -0.000087211 0.000221895 0.000090373 24 1 0.000015897 -0.000054047 -0.000019472 25 1 -0.000000031 -0.000008386 -0.000001553 26 1 -0.000005865 0.000011481 0.000006208 27 1 0.000003601 -0.000014530 -0.000002761 28 1 0.000008550 -0.000024664 -0.000008759 29 6 0.000803739 -0.000568107 0.000744008 30 1 0.000023790 -0.000009348 0.000136373 31 1 0.000069756 0.000084495 0.000017481 32 1 -0.000009475 0.000002092 -0.000090888 33 1 0.000463713 -0.000577484 0.000300663 34 1 -0.000352665 0.000727861 -0.000441997 ------------------------------------------------------------------- Cartesian Forces: Max 0.012242574 RMS 0.002490032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019312334 RMS 0.001476756 Search for a local minimum. Step number 58 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845223 RMS(Int)= 0.00000954 Iteration 2 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01931 0.00000 -0.05000 -0.05000 2.51061 R2 2.84288 -0.00103 0.00000 -0.00267 -0.00267 2.84021 R3 2.05856 -0.00047 0.00000 -0.00123 -0.00123 2.05733 R4 2.87219 -0.00111 0.00000 -0.00289 -0.00289 2.86930 R5 2.06873 -0.00056 0.00000 -0.00146 -0.00146 2.06727 R6 2.08501 0.00003 0.00000 0.00007 0.00007 2.08509 R7 2.92635 -0.00009 0.00000 -0.00024 -0.00024 2.92611 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63914 R9 2.07478 0.00002 0.00000 0.00006 0.00006 2.07483 R10 2.06798 -0.00003 0.00000 -0.00008 -0.00008 2.06791 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57649 -0.00004 0.00000 -0.00010 -0.00010 3.57640 R13 3.58834 -0.00006 0.00000 -0.00015 -0.00015 3.58820 R14 3.58803 0.00001 0.00000 0.00001 0.00001 3.58804 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R16 2.07114 -0.00002 0.00000 -0.00005 -0.00005 2.07109 R17 2.07100 0.00001 0.00000 0.00003 0.00003 2.07103 R18 2.07254 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R19 2.07197 0.00000 0.00000 0.00001 0.00001 2.07199 R20 2.06933 0.00001 0.00000 0.00002 0.00002 2.06935 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65814 0.00001 0.00000 0.00003 0.00003 2.65817 R23 2.63677 0.00000 0.00000 0.00000 0.00000 2.63678 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 0.00001 0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 0.00001 0.00000 0.00002 0.00002 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63966 0.00001 0.00000 0.00001 0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07620 0.00001 0.00000 0.00003 0.00003 2.07622 R33 2.07678 0.00003 0.00000 0.00008 0.00008 2.07686 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17257 -0.00082 0.00000 -0.00212 -0.00212 2.17044 A2 2.09391 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01623 0.00107 0.00000 0.00277 0.00277 2.01900 A4 2.25319 -0.00047 0.00000 -0.00122 -0.00122 2.25196 A5 2.03667 -0.00050 0.00000 -0.00130 -0.00130 2.03537 A6 1.99331 0.00098 0.00000 0.00253 0.00253 1.99584 A7 1.88841 0.00006 0.00000 0.00015 0.00015 1.88856 A8 1.90863 0.00007 0.00000 -0.00022 -0.00022 1.90840 A9 2.03739 -0.00027 0.00000 -0.00032 -0.00032 2.03706 A10 1.85067 0.00046 0.00000 0.00003 0.00003 1.85069 A11 1.85504 -0.00048 0.00000 -0.00017 -0.00018 1.85487 A12 1.91399 0.00021 0.00000 0.00057 0.00057 1.91456 A13 1.93261 0.00003 0.00000 0.00009 0.00009 1.93270 A14 1.95295 -0.00009 0.00000 -0.00025 -0.00025 1.95270 A15 1.94424 0.00001 0.00000 0.00001 0.00001 1.94425 A16 1.87934 0.00002 0.00000 0.00006 0.00006 1.87940 A17 1.86966 0.00000 0.00000 -0.00001 -0.00001 1.86966 A18 1.88155 0.00004 0.00000 0.00010 0.00010 1.88165 A19 1.91763 0.00003 0.00000 0.00008 0.00008 1.91771 A20 1.97800 -0.00007 0.00000 -0.00018 -0.00018 1.97782 A21 1.87188 0.00001 0.00000 0.00003 0.00003 1.87191 A22 1.90719 0.00004 0.00000 0.00009 0.00009 1.90729 A23 1.92398 -0.00002 0.00000 -0.00006 -0.00006 1.92392 A24 1.86406 0.00001 0.00000 0.00003 0.00003 1.86409 A25 1.94228 -0.00001 0.00000 -0.00002 -0.00002 1.94227 A26 1.91984 -0.00004 0.00000 -0.00010 -0.00010 1.91973 A27 1.96319 0.00001 0.00000 0.00002 0.00002 1.96321 A28 1.88171 0.00003 0.00000 0.00008 0.00008 1.88178 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87366 0.00001 0.00000 0.00004 0.00004 1.87370 A31 1.90983 0.00000 0.00000 -0.00001 -0.00001 1.90982 A32 1.95976 0.00001 0.00000 0.00002 0.00002 1.95977 A33 1.96183 -0.00004 0.00000 -0.00012 -0.00012 1.96172 A34 1.87433 0.00000 0.00000 0.00000 0.00000 1.87433 A35 1.87471 0.00003 0.00000 0.00008 0.00008 1.87479 A36 1.87943 0.00001 0.00000 0.00003 0.00003 1.87946 A37 2.10150 0.00000 0.00000 0.00000 0.00000 2.10149 A38 2.13654 0.00000 0.00000 0.00000 0.00000 2.13654 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09397 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12200 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A54 2.07081 0.00000 0.00000 0.00001 0.00001 2.07082 A55 1.94514 -0.00017 0.00000 -0.00045 -0.00045 1.94469 A56 1.94475 -0.00013 0.00000 -0.00035 -0.00035 1.94440 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88410 0.00002 0.00000 0.00005 0.00005 1.88416 A60 1.88267 0.00001 0.00000 0.00002 0.00002 1.88269 D1 3.12158 -0.00034 0.00000 -0.00002 -0.00002 3.12155 D2 -0.02700 0.00036 0.00000 0.00007 0.00007 -0.02692 D3 0.01460 -0.00036 0.00000 -0.00009 -0.00009 0.01452 D4 -3.13397 0.00033 0.00000 0.00001 0.00001 -3.13396 D5 2.15972 -0.00003 0.00000 -0.00008 -0.00008 2.15965 D6 -2.05077 -0.00008 0.00000 -0.00020 -0.00020 -2.05097 D7 0.05343 -0.00005 0.00000 -0.00013 -0.00012 0.05330 D8 -1.01510 -0.00003 0.00000 -0.00007 -0.00007 -1.01518 D9 1.05759 -0.00008 0.00000 -0.00020 -0.00020 1.05739 D10 -3.12140 -0.00005 0.00000 -0.00012 -0.00012 -3.12152 D11 -1.39626 0.00128 0.00000 0.00000 0.00000 -1.39626 D12 2.87862 0.00067 0.00000 0.00001 0.00001 2.87862 D13 0.69365 0.00053 0.00000 -0.00033 -0.00033 0.69331 D14 1.75217 0.00061 0.00000 -0.00008 -0.00008 1.75209 D15 -0.25613 -0.00001 0.00000 -0.00008 -0.00008 -0.25621 D16 -2.44111 -0.00015 0.00000 -0.00041 -0.00041 -2.44152 D17 0.96890 0.00016 0.00000 0.00007 0.00007 0.96897 D18 3.06567 0.00015 0.00000 0.00004 0.00004 3.06571 D19 -1.10989 0.00014 0.00000 0.00001 0.00001 -1.10988 D20 -1.06349 -0.00020 0.00000 -0.00001 -0.00001 -1.06350 D21 1.03328 -0.00021 0.00000 -0.00003 -0.00003 1.03324 D22 3.14091 -0.00022 0.00000 -0.00007 -0.00007 3.14084 D23 -3.05955 0.00002 0.00000 -0.00009 -0.00009 -3.05964 D24 -0.96278 0.00001 0.00000 -0.00012 -0.00012 -0.96290 D25 1.14485 0.00000 0.00000 -0.00015 -0.00015 1.14470 D26 1.05069 0.00014 0.00000 -0.00005 -0.00005 1.05064 D27 -1.08833 0.00012 0.00000 -0.00011 -0.00011 -1.08844 D28 -3.14117 0.00014 0.00000 -0.00006 -0.00006 -3.14123 D29 -3.12483 -0.00031 0.00000 -0.00020 -0.00020 -3.12503 D30 1.01933 -0.00033 0.00000 -0.00026 -0.00026 1.01908 D31 -1.03350 -0.00031 0.00000 -0.00021 -0.00021 -1.03371 D32 -1.13158 0.00007 0.00000 0.00002 0.00002 -1.13157 D33 3.01258 0.00005 0.00000 -0.00004 -0.00004 3.01254 D34 0.95975 0.00007 0.00000 0.00000 0.00000 0.95975 D35 -3.06496 -0.00008 0.00000 -0.00020 -0.00020 -3.06516 D36 -0.98073 -0.00007 0.00000 -0.00018 -0.00018 -0.98091 D37 1.10690 -0.00007 0.00000 -0.00019 -0.00019 1.10670 D38 -0.88459 -0.00012 0.00000 -0.00031 -0.00031 -0.88490 D39 1.19964 -0.00011 0.00000 -0.00029 -0.00029 1.19935 D40 -2.99592 -0.00012 0.00000 -0.00030 -0.00030 -2.99622 D41 1.15891 -0.00010 0.00000 -0.00025 -0.00025 1.15867 D42 -3.04004 -0.00009 0.00000 -0.00023 -0.00023 -3.04027 D43 -0.95242 -0.00009 0.00000 -0.00024 -0.00024 -0.95266 D44 -2.92440 0.00006 0.00000 0.00016 0.00016 -2.92424 D45 -0.84489 0.00006 0.00000 0.00016 0.00016 -0.84472 D46 1.27750 0.00005 0.00000 0.00013 0.00013 1.27763 D47 1.21400 0.00004 0.00000 0.00011 0.00011 1.21410 D48 -2.98968 0.00004 0.00000 0.00011 0.00011 -2.98957 D49 -0.86729 0.00003 0.00000 0.00008 0.00008 -0.86721 D50 -0.86701 0.00004 0.00000 0.00011 0.00011 -0.86690 D51 1.21250 0.00005 0.00000 0.00012 0.00012 1.21262 D52 -2.94830 0.00003 0.00000 0.00009 0.00009 -2.94821 D53 1.25204 -0.00007 0.00000 -0.00017 -0.00017 1.25187 D54 -1.87890 -0.00016 0.00000 -0.00042 -0.00042 -1.87933 D55 -2.94388 -0.00003 0.00000 -0.00009 -0.00009 -2.94397 D56 0.20836 -0.00013 0.00000 -0.00034 -0.00034 0.20802 D57 -0.87378 0.00000 0.00000 0.00001 0.00001 -0.87377 D58 2.27846 -0.00009 0.00000 -0.00024 -0.00024 2.27822 D59 -3.12892 -0.00009 0.00000 -0.00022 -0.00022 -3.12914 D60 0.01572 -0.00008 0.00000 -0.00022 -0.00022 0.01551 D61 0.00257 0.00001 0.00000 0.00001 0.00001 0.00259 D62 -3.13597 0.00001 0.00000 0.00002 0.00002 -3.13595 D63 3.13079 0.00009 0.00000 0.00023 0.00023 3.13102 D64 -0.01578 0.00010 0.00000 0.00025 0.00025 -0.01553 D65 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00049 D66 3.13614 0.00000 0.00000 0.00001 0.00001 3.13615 D67 -0.00220 -0.00001 0.00000 -0.00002 -0.00002 -0.00222 D68 -3.14129 -0.00001 0.00000 -0.00002 -0.00002 -3.14131 D69 3.13638 -0.00001 0.00000 -0.00003 -0.00003 3.13635 D70 -0.00271 -0.00001 0.00000 -0.00003 -0.00003 -0.00273 D71 -0.00033 0.00001 0.00000 0.00002 0.00002 -0.00031 D72 -3.14032 0.00001 0.00000 0.00002 0.00002 -3.14030 D73 3.13876 0.00001 0.00000 0.00002 0.00002 3.13877 D74 -0.00123 0.00001 0.00000 0.00002 0.00002 -0.00121 D75 0.00237 0.00000 0.00000 -0.00001 -0.00001 0.00236 D76 -3.13826 -0.00001 0.00000 -0.00001 -0.00001 -3.13827 D77 -3.14082 0.00000 0.00000 -0.00001 -0.00001 -3.14084 D78 0.00173 0.00000 0.00000 -0.00001 -0.00001 0.00172 D79 -0.00197 0.00000 0.00000 0.00001 0.00001 -0.00196 D80 -3.13865 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D81 3.13866 0.00000 0.00000 0.00001 0.00001 3.13867 D82 0.00198 0.00000 0.00000 -0.00001 -0.00001 0.00198 Item Value Threshold Converged? Maximum Force 0.019312 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.029812 0.001800 NO RMS Displacement 0.008447 0.001200 NO Predicted change in Energy=-1.728807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342049 0.683398 0.317756 2 6 0 0.444138 -0.178956 0.952828 3 6 0 1.517728 0.091945 1.991799 4 1 0 2.430639 0.420788 1.466534 5 6 0 1.887630 -1.232097 2.704343 6 1 0 2.192139 -1.994175 1.974949 7 1 0 2.713338 -1.098641 3.409938 8 1 0 1.033896 -1.639677 3.260041 9 14 0 1.131073 1.448502 3.302815 10 6 0 -0.411112 0.968897 4.289414 11 1 0 -0.697549 1.761647 4.990399 12 1 0 -1.254137 0.801922 3.609280 13 1 0 -0.269680 0.048260 4.866917 14 6 0 0.881688 3.173224 2.548792 15 1 0 0.888281 3.924876 3.347417 16 1 0 1.678189 3.437716 1.843222 17 1 0 -0.073636 3.263833 2.021266 18 6 0 2.636832 1.564977 4.453565 19 6 0 3.841401 2.134151 3.996124 20 6 0 4.968052 2.219470 4.814844 21 6 0 4.917448 1.736005 6.123885 22 6 0 3.736015 1.169941 6.603826 23 6 0 2.613869 1.086561 5.776151 24 1 0 1.703953 0.643579 6.174416 25 1 0 3.686832 0.793795 7.622847 26 1 0 5.792767 1.801791 6.765167 27 1 0 5.883901 2.664553 4.433485 28 1 0 3.906170 2.523115 2.981208 29 6 0 -1.361092 0.298508 -0.717785 30 1 0 -2.363948 0.655691 -0.446087 31 1 0 -1.126593 0.742091 -1.695594 32 1 0 -1.412785 -0.788423 -0.845384 33 1 0 -0.248088 1.750214 0.513514 34 1 0 0.308561 -1.236852 0.709518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571188 1.518369 0.000000 4 H 3.012715 2.137702 1.103380 0.000000 5 C 3.786342 2.502115 1.548430 2.135196 0.000000 6 H 4.042003 2.719422 2.192489 2.479398 1.097954 7 H 4.698153 3.468786 2.204109 2.483023 1.094289 8 H 3.993362 2.793699 2.200238 3.068073 1.097170 9 Si 3.415560 2.939887 1.925749 2.473256 2.848887 10 C 3.982505 3.630679 3.125460 4.042848 3.555424 11 H 4.808595 4.622917 4.084967 4.899090 4.568556 12 H 3.417613 3.301968 3.286874 4.279508 3.850564 13 H 4.593855 3.985129 3.385711 4.358108 3.312103 14 C 3.560097 3.738404 3.195163 3.338627 4.521391 15 H 4.604317 4.772080 4.114032 4.265585 5.292128 16 H 3.740946 3.923773 3.352910 3.132080 4.753162 17 H 3.103649 3.641764 3.548828 3.829102 4.952429 18 C 5.172604 4.483790 3.079368 3.205314 3.383003 19 C 5.756417 5.114051 3.686107 3.365218 4.100921 20 C 7.126043 6.413533 4.939705 4.570000 5.084932 21 C 7.904520 7.100522 5.597782 5.441042 5.448183 22 C 7.508796 6.677556 5.230073 5.353224 4.938855 23 C 6.220456 5.438172 4.063509 4.364587 3.916581 24 H 6.203884 5.434030 4.222945 4.768842 3.948836 25 H 8.343167 7.480004 6.075056 6.294231 5.615430 26 H 8.969720 8.143370 6.632087 6.425464 6.398818 27 H 7.721830 7.056312 5.625265 5.075657 5.843287 28 H 5.340965 4.837477 3.548827 2.981813 4.272328 29 C 1.502975 2.505549 3.958802 4.377605 4.960635 30 H 2.161550 3.246375 4.618280 5.167336 5.618262 31 H 2.161604 3.213979 4.583883 4.770344 5.687038 32 H 2.160006 2.655782 4.172836 4.645327 4.867252 33 H 1.088690 2.096156 2.837832 3.138662 4.272611 34 H 2.064978 1.093950 2.207268 2.797152 2.544171 6 7 8 9 10 6 H 0.000000 7 H 1.769978 0.000000 8 H 1.765972 1.770795 0.000000 9 Si 3.839416 3.000496 3.090004 0.000000 10 C 4.573124 3.848425 3.154729 1.892547 0.000000 11 H 5.616888 4.723690 4.190590 2.507959 1.096302 12 H 4.729272 4.403718 3.364293 2.490223 1.095972 13 H 4.312259 3.512345 2.670298 2.523728 1.095940 14 C 5.361771 4.727087 4.867552 1.898792 3.091951 15 H 6.214409 5.345134 5.567144 2.488647 3.363569 16 H 5.457740 4.909650 5.310594 2.527196 4.055133 17 H 5.725603 5.359740 5.177413 2.527671 3.244245 18 C 4.359914 2.861795 3.776733 1.898711 3.110019 19 C 4.883471 3.473771 4.760849 2.880394 4.419016 20 C 5.790121 4.250572 5.726082 4.195596 5.547559 21 C 6.209285 4.500981 5.888872 4.730511 5.687468 22 C 5.815642 4.048859 5.135786 4.214261 4.753481 23 C 4.911001 3.222416 4.032307 2.906386 3.372646 24 H 4.983131 3.420019 3.762422 3.036805 2.851765 25 H 6.473457 4.719916 5.656318 5.061939 5.285412 26 H 7.093664 5.399347 6.839332 5.817567 6.731358 27 H 6.432515 5.026107 6.589834 5.034537 6.520981 28 H 4.935217 3.837158 5.065229 2.993224 4.771365 29 C 5.013248 5.965827 5.031464 4.868120 5.140421 30 H 5.800098 6.612522 5.527155 5.186327 5.131924 31 H 5.654557 6.648294 5.907524 5.529933 6.031888 32 H 4.733243 5.935392 4.854420 5.355614 5.518847 33 H 4.702228 5.027454 4.547335 3.126230 3.859334 34 H 2.392220 3.618608 2.682079 3.822675 4.266019 11 12 13 14 15 11 H 0.000000 12 H 1.771539 0.000000 13 H 1.770315 1.766016 0.000000 14 C 3.232334 3.362954 4.057679 0.000000 15 H 3.145442 3.796231 4.321795 1.096734 0.000000 16 H 4.284630 4.320290 4.942199 1.096448 1.767450 17 H 3.385496 3.158541 4.298381 1.095052 1.766618 18 C 3.383041 4.053975 3.304406 3.048796 3.138490 19 C 4.661481 5.281003 4.691504 3.454612 3.514034 20 C 5.686779 6.494494 5.670159 4.768963 4.659000 21 C 5.728319 6.729355 5.597745 5.579808 5.360422 22 C 4.754971 5.831326 4.507839 5.348236 5.128690 23 C 3.469674 4.442727 3.196816 4.215503 4.114904 24 H 2.901583 3.918583 2.441145 4.496707 4.407284 25 H 5.204740 6.365686 4.879033 6.267101 5.992901 26 H 6.728716 7.785770 6.590257 6.616446 6.343697 27 H 6.666399 7.422957 6.700702 5.369632 5.265375 28 H 5.080444 5.475924 5.207546 3.123638 3.347640 29 C 5.929960 4.357563 5.695849 4.895363 5.893733 30 H 5.792703 4.207026 5.743078 5.083447 5.971201 31 H 6.776878 5.306744 6.654491 5.287571 6.294584 32 H 6.408649 4.732694 5.885330 5.699095 6.714884 33 H 4.499405 3.390451 4.674316 2.728317 3.748533 34 H 5.322518 3.873918 4.389743 4.812503 5.825635 16 17 18 19 20 16 H 0.000000 17 H 1.769414 0.000000 18 C 3.352617 4.018561 0.000000 19 C 3.318698 4.528108 1.408616 0.000000 20 C 4.597592 5.857763 2.448156 1.395322 0.000000 21 C 5.631403 6.639026 2.832036 2.417388 1.396384 22 C 5.660459 6.316462 2.447014 2.782250 2.412443 23 C 4.676682 5.105131 1.406642 2.402660 2.783841 24 H 5.154329 5.222472 2.163461 3.396387 3.871202 25 H 6.665511 7.184701 3.426597 3.869569 3.399847 26 H 6.620540 7.684846 3.919121 3.403805 2.158326 27 H 4.999525 6.455245 3.428254 2.155090 1.087342 28 H 2.663720 4.160410 2.167276 1.088826 2.140564 29 C 5.064643 4.237109 6.658093 7.256477 8.623116 30 H 5.414746 4.258611 7.059830 7.773381 9.158659 31 H 5.258936 4.613344 7.256216 7.682086 9.039532 32 H 5.885828 5.141185 7.072252 7.719334 9.044373 33 H 2.885538 2.143547 4.886828 5.385156 6.777150 34 H 5.001275 4.703502 5.223886 5.886120 7.107090 21 22 23 24 25 21 C 0.000000 22 C 1.395190 0.000000 23 C 2.418506 1.396857 0.000000 24 H 3.394481 2.142598 1.087564 0.000000 25 H 2.156169 1.087341 2.155748 2.460148 0.000000 26 H 1.087085 2.157659 3.405158 4.290553 2.487294 27 H 2.157240 3.399655 3.871165 4.958542 4.301032 28 H 3.393913 3.870839 3.397857 4.310335 4.958172 29 C 9.396537 8.963586 7.654577 7.550894 9.761813 30 H 9.866628 9.336770 7.980010 7.770394 10.086561 31 H 9.932902 9.628519 8.362816 8.364135 10.488330 32 H 9.747579 9.264775 7.973345 7.812956 10.011016 33 H 7.626221 7.300801 6.027154 6.089410 8.181745 34 H 7.706821 7.230696 6.031871 5.945440 7.958038 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289278 2.457749 0.000000 29 C 10.460981 9.199112 6.809954 0.000000 30 H 10.947499 9.791464 7.385663 1.098690 0.000000 31 H 10.981119 9.508338 7.097410 1.099029 1.760619 32 H 10.795817 9.645264 7.341687 1.095616 1.774716 33 H 8.693547 7.335086 4.893338 2.205067 2.568205 34 H 8.716694 7.757146 5.678092 2.679975 3.472672 31 32 33 34 31 H 0.000000 32 H 1.774045 0.000000 33 H 2.582293 3.106090 0.000000 34 H 3.429351 2.362592 3.044805 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2616691 0.3032224 0.2990524 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6536555115 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000812 -0.000365 -0.000721 Rot= 1.000000 0.000066 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937150573 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004730687 0.006754105 -0.006097700 2 6 0.003843399 -0.006542675 0.006948613 3 6 0.001746642 -0.002116967 -0.000431093 4 1 -0.000541075 0.001601897 0.000087912 5 6 0.000129732 0.000073517 0.000080492 6 1 -0.000025383 0.000005262 0.000000188 7 1 0.000019590 -0.000033870 0.000009997 8 1 -0.000001365 0.000001778 0.000021083 9 14 -0.000001964 0.000089279 0.000019955 10 6 -0.000027540 -0.000018583 -0.000054038 11 1 0.000079721 -0.000068970 0.000104990 12 1 -0.000059387 0.000137028 0.000020077 13 1 -0.000043645 -0.000079375 -0.000123562 14 6 -0.000011899 0.000009645 -0.000004009 15 1 0.000078539 0.000015030 -0.000008317 16 1 -0.000042152 -0.000035186 -0.000054062 17 1 -0.000028549 0.000046611 0.000064737 18 6 0.000064747 -0.000271033 -0.000052131 19 6 -0.000005244 0.000003433 0.000007401 20 6 -0.000014310 0.000031473 0.000015226 21 6 -0.000006363 0.000002462 0.000002969 22 6 -0.000008659 0.000025511 0.000007095 23 6 -0.000076634 0.000228353 0.000076204 24 1 0.000015677 -0.000053514 -0.000018765 25 1 0.000000457 -0.000008395 -0.000001293 26 1 -0.000005827 0.000011154 0.000006608 27 1 0.000003938 -0.000014134 -0.000002403 28 1 0.000008663 -0.000026292 -0.000007151 29 6 -0.000494940 0.000329768 -0.000406774 30 1 -0.000026891 -0.000066303 -0.000041208 31 1 -0.000083205 0.000022882 0.000008473 32 1 0.000068239 0.000005307 -0.000010270 33 1 -0.000217374 0.000345007 -0.000227695 34 1 0.000393747 -0.000404205 0.000058453 ------------------------------------------------------------------- Cartesian Forces: Max 0.006948613 RMS 0.001478563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011278119 RMS 0.000872055 Search for a local minimum. Step number 59 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00850780 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01128 0.00000 0.05000 0.05000 2.56061 R2 2.84021 0.00060 0.00000 0.00266 0.00266 2.84288 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05855 R4 2.86930 0.00065 0.00000 0.00287 0.00287 2.87217 R5 2.06727 0.00033 0.00000 0.00146 0.00146 2.06873 R6 2.08509 -0.00001 0.00000 -0.00006 -0.00006 2.08503 R7 2.92611 0.00004 0.00000 0.00020 0.00020 2.92630 R8 3.63914 0.00003 0.00000 0.00011 0.00011 3.63925 R9 2.07483 -0.00001 0.00000 -0.00005 -0.00005 2.07478 R10 2.06791 0.00002 0.00000 0.00008 0.00008 2.06798 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57640 0.00002 0.00000 0.00009 0.00009 3.57648 R13 3.58820 0.00004 0.00000 0.00016 0.00016 3.58836 R14 3.58804 0.00000 0.00000 0.00000 0.00000 3.58804 R15 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07170 R16 2.07109 0.00001 0.00000 0.00005 0.00005 2.07114 R17 2.07103 -0.00001 0.00000 -0.00002 -0.00002 2.07100 R18 2.07253 0.00000 0.00000 0.00002 0.00002 2.07254 R19 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07197 R20 2.06935 0.00000 0.00000 -0.00001 -0.00001 2.06934 R21 2.66190 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65817 -0.00001 0.00000 -0.00003 -0.00003 2.65814 R23 2.63678 0.00000 0.00000 -0.00001 -0.00001 2.63677 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63878 0.00000 0.00000 -0.00001 -0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63653 -0.00001 0.00000 -0.00002 -0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00000 0.00000 -0.00001 -0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07622 -0.00001 0.00000 -0.00002 -0.00002 2.07620 R33 2.07686 -0.00002 0.00000 -0.00008 -0.00008 2.07678 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17044 0.00048 0.00000 0.00213 0.00213 2.17257 A2 2.09327 0.00015 0.00000 0.00064 0.00064 2.09391 A3 2.01900 -0.00062 0.00000 -0.00277 -0.00277 2.01623 A4 2.25196 0.00028 0.00000 0.00123 0.00123 2.25319 A5 2.03537 0.00030 0.00000 0.00131 0.00131 2.03668 A6 1.99584 -0.00057 0.00000 -0.00254 -0.00254 1.99330 A7 1.88856 -0.00004 0.00000 -0.00021 -0.00021 1.88835 A8 1.90840 0.00023 0.00000 0.00031 0.00031 1.90871 A9 2.03706 -0.00006 0.00000 0.00037 0.00037 2.03743 A10 1.85069 0.00047 0.00000 0.00009 0.00009 1.85078 A11 1.85487 -0.00043 0.00000 -0.00011 -0.00011 1.85476 A12 1.91456 -0.00012 0.00000 -0.00048 -0.00048 1.91408 A13 1.93270 -0.00002 0.00000 -0.00007 -0.00007 1.93263 A14 1.95270 0.00005 0.00000 0.00024 0.00024 1.95294 A15 1.94425 0.00000 0.00000 -0.00002 -0.00002 1.94423 A16 1.87940 -0.00001 0.00000 -0.00005 -0.00005 1.87935 A17 1.86966 0.00000 0.00000 0.00000 0.00000 1.86966 A18 1.88165 -0.00002 0.00000 -0.00010 -0.00010 1.88154 A19 1.91771 0.00001 0.00000 0.00005 0.00005 1.91776 A20 1.97782 0.00002 0.00000 0.00010 0.00010 1.97793 A21 1.87191 -0.00001 0.00000 -0.00003 -0.00003 1.87188 A22 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90727 A23 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A24 1.86409 -0.00003 0.00000 -0.00011 -0.00011 1.86398 A25 1.94227 0.00001 0.00000 0.00003 0.00003 1.94229 A26 1.91973 0.00003 0.00000 0.00014 0.00014 1.91988 A27 1.96321 -0.00002 0.00000 -0.00008 -0.00008 1.96314 A28 1.88178 -0.00002 0.00000 -0.00007 -0.00007 1.88171 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87370 -0.00001 0.00000 -0.00003 -0.00003 1.87367 A31 1.90982 0.00001 0.00000 0.00002 0.00002 1.90985 A32 1.95977 -0.00002 0.00000 -0.00007 -0.00007 1.95970 A33 1.96172 0.00004 0.00000 0.00016 0.00016 1.96188 A34 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87433 A35 1.87479 -0.00002 0.00000 -0.00007 -0.00007 1.87472 A36 1.87946 -0.00001 0.00000 -0.00004 -0.00004 1.87942 A37 2.10149 0.00001 0.00000 0.00003 0.00003 2.10152 A38 2.13654 0.00000 0.00000 -0.00002 -0.00002 2.13652 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09397 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12200 A53 2.09037 0.00000 0.00000 -0.00001 -0.00001 2.09036 A54 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A55 1.94469 0.00010 0.00000 0.00045 0.00045 1.94514 A56 1.94440 0.00008 0.00000 0.00034 0.00034 1.94474 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88416 -0.00001 0.00000 -0.00006 -0.00006 1.88410 A60 1.88269 0.00000 0.00000 -0.00002 -0.00002 1.88267 D1 3.12155 -0.00037 0.00000 -0.00017 -0.00017 3.12139 D2 -0.02692 0.00037 0.00000 0.00019 0.00019 -0.02674 D3 0.01452 -0.00039 0.00000 -0.00026 -0.00026 0.01426 D4 -3.13396 0.00035 0.00000 0.00010 0.00010 -3.13386 D5 2.15965 -0.00008 0.00000 -0.00036 -0.00036 2.15929 D6 -2.05097 -0.00005 0.00000 -0.00023 -0.00023 -2.05121 D7 0.05330 -0.00007 0.00000 -0.00031 -0.00031 0.05299 D8 -1.01518 -0.00005 0.00000 -0.00021 -0.00021 -1.01539 D9 1.05739 -0.00002 0.00000 -0.00009 -0.00009 1.05730 D10 -3.12152 -0.00004 0.00000 -0.00016 -0.00016 -3.12168 D11 -1.39626 0.00128 0.00000 0.00000 0.00000 -1.39626 D12 2.87862 0.00063 0.00000 -0.00015 -0.00015 2.87847 D13 0.69331 0.00065 0.00000 -0.00006 -0.00006 0.69326 D14 1.75209 0.00055 0.00000 -0.00036 -0.00036 1.75172 D15 -0.25621 -0.00010 0.00000 -0.00052 -0.00051 -0.25672 D16 -2.44152 -0.00008 0.00000 -0.00042 -0.00042 -2.44194 D17 0.96897 0.00008 0.00000 -0.00022 -0.00022 0.96875 D18 3.06571 0.00009 0.00000 -0.00018 -0.00018 3.06553 D19 -1.10988 0.00010 0.00000 -0.00016 -0.00016 -1.11004 D20 -1.06350 -0.00023 0.00000 -0.00018 -0.00018 -1.06367 D21 1.03324 -0.00022 0.00000 -0.00013 -0.00013 1.03311 D22 3.14084 -0.00022 0.00000 -0.00012 -0.00012 3.14072 D23 -3.05964 0.00009 0.00000 0.00014 0.00014 -3.05950 D24 -0.96290 0.00010 0.00000 0.00018 0.00018 -0.96272 D25 1.14470 0.00010 0.00000 0.00020 0.00020 1.14489 D26 1.05064 0.00015 0.00000 -0.00007 -0.00007 1.05057 D27 -1.08844 0.00012 0.00000 -0.00016 -0.00016 -1.08860 D28 -3.14123 0.00015 0.00000 -0.00006 -0.00006 -3.14129 D29 -3.12503 -0.00027 0.00000 -0.00019 -0.00019 -3.12522 D30 1.01908 -0.00029 0.00000 -0.00028 -0.00028 1.01880 D31 -1.03371 -0.00027 0.00000 -0.00017 -0.00018 -1.03389 D32 -1.13157 -0.00002 0.00000 -0.00037 -0.00037 -1.13194 D33 3.01254 -0.00004 0.00000 -0.00047 -0.00047 3.01208 D34 0.95975 -0.00001 0.00000 -0.00036 -0.00036 0.95939 D35 -3.06516 -0.00011 0.00000 -0.00050 -0.00050 -3.06565 D36 -0.98091 -0.00011 0.00000 -0.00048 -0.00048 -0.98139 D37 1.10670 -0.00011 0.00000 -0.00047 -0.00047 1.10623 D38 -0.88490 -0.00008 0.00000 -0.00034 -0.00034 -0.88524 D39 1.19935 -0.00007 0.00000 -0.00032 -0.00032 1.19903 D40 -2.99622 -0.00007 0.00000 -0.00031 -0.00031 -2.99653 D41 1.15867 -0.00011 0.00000 -0.00049 -0.00049 1.15818 D42 -3.04027 -0.00011 0.00000 -0.00047 -0.00047 -3.04074 D43 -0.95266 -0.00010 0.00000 -0.00046 -0.00046 -0.95312 D44 -2.92424 0.00007 0.00000 0.00031 0.00031 -2.92393 D45 -0.84472 0.00006 0.00000 0.00027 0.00027 -0.84445 D46 1.27763 0.00006 0.00000 0.00028 0.00028 1.27791 D47 1.21410 0.00004 0.00000 0.00019 0.00019 1.21429 D48 -2.98957 0.00003 0.00000 0.00015 0.00015 -2.98942 D49 -0.86721 0.00003 0.00000 0.00015 0.00015 -0.86706 D50 -0.86690 0.00006 0.00000 0.00026 0.00026 -0.86664 D51 1.21262 0.00005 0.00000 0.00022 0.00022 1.21284 D52 -2.94821 0.00005 0.00000 0.00022 0.00022 -2.94799 D53 1.25187 -0.00003 0.00000 -0.00014 -0.00014 1.25173 D54 -1.87933 -0.00013 0.00000 -0.00056 -0.00056 -1.87989 D55 -2.94397 -0.00002 0.00000 -0.00010 -0.00010 -2.94407 D56 0.20802 -0.00012 0.00000 -0.00052 -0.00052 0.20750 D57 -0.87377 -0.00004 0.00000 -0.00018 -0.00018 -0.87396 D58 2.27822 -0.00014 0.00000 -0.00060 -0.00060 2.27761 D59 -3.12914 -0.00008 0.00000 -0.00037 -0.00037 -3.12951 D60 0.01551 -0.00008 0.00000 -0.00036 -0.00036 0.01515 D61 0.00259 0.00001 0.00000 0.00003 0.00003 0.00262 D62 -3.13595 0.00001 0.00000 0.00004 0.00004 -3.13591 D63 3.13102 0.00009 0.00000 0.00038 0.00038 3.13140 D64 -0.01553 0.00009 0.00000 0.00042 0.00042 -0.01511 D65 -0.00049 -0.00001 0.00000 -0.00002 -0.00002 -0.00052 D66 3.13615 0.00000 0.00000 0.00001 0.00001 3.13615 D67 -0.00222 -0.00001 0.00000 -0.00003 -0.00003 -0.00225 D68 -3.14131 -0.00001 0.00000 -0.00003 -0.00003 -3.14134 D69 3.13635 -0.00001 0.00000 -0.00004 -0.00004 3.13631 D70 -0.00273 -0.00001 0.00000 -0.00004 -0.00004 -0.00278 D71 -0.00031 0.00001 0.00000 0.00003 0.00003 -0.00028 D72 -3.14030 0.00001 0.00000 0.00003 0.00003 -3.14027 D73 3.13877 0.00001 0.00000 0.00003 0.00003 3.13880 D74 -0.00121 0.00001 0.00000 0.00003 0.00003 -0.00118 D75 0.00236 0.00000 0.00000 -0.00002 -0.00002 0.00234 D76 -3.13827 0.00000 0.00000 -0.00002 -0.00002 -3.13829 D77 -3.14084 -0.00001 0.00000 -0.00002 -0.00002 -3.14086 D78 0.00172 0.00000 0.00000 -0.00002 -0.00002 0.00170 D79 -0.00196 0.00000 0.00000 0.00002 0.00002 -0.00194 D80 -3.13865 0.00000 0.00000 -0.00001 -0.00001 -3.13867 D81 3.13867 0.00000 0.00000 0.00002 0.00002 3.13869 D82 0.00198 0.00000 0.00000 -0.00001 -0.00001 0.00197 Item Value Threshold Converged? Maximum Force 0.011278 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.029516 0.001800 NO RMS Displacement 0.008514 0.001200 NO Predicted change in Energy=-4.038250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355011 0.691283 0.305132 2 6 0 0.447965 -0.185482 0.955192 3 6 0 1.521801 0.087910 1.995476 4 1 0 2.434581 0.416896 1.470138 5 6 0 1.892664 -1.234751 2.710308 6 1 0 2.198092 -1.997646 1.982196 7 1 0 2.717996 -1.099668 3.416095 8 1 0 1.039047 -1.642232 3.266318 9 14 0 1.133868 1.445714 3.304910 10 6 0 -0.408429 0.966361 4.291544 11 1 0 -0.695266 1.759510 4.991907 12 1 0 -1.251367 0.798600 3.611453 13 1 0 -0.266770 0.046197 4.869720 14 6 0 0.883874 3.169648 2.549075 15 1 0 0.890059 3.922135 3.346927 16 1 0 1.680409 3.433690 1.843385 17 1 0 -0.071362 3.259491 2.021271 18 6 0 2.639173 1.564285 4.456036 19 6 0 3.843631 2.133483 3.998366 20 6 0 4.969805 2.220698 4.817536 21 6 0 4.918801 1.739203 6.127282 22 6 0 3.737462 1.173169 6.607454 23 6 0 2.615804 1.087879 5.779323 24 1 0 1.705946 0.644949 6.177778 25 1 0 3.687969 0.798529 7.627016 26 1 0 5.793740 1.806492 6.768926 27 1 0 5.885597 2.665723 4.435973 28 1 0 3.908692 2.520970 2.982905 29 6 0 -1.374297 0.305185 -0.731766 30 1 0 -2.377661 0.661642 -0.461044 31 1 0 -1.139843 0.748383 -1.709711 32 1 0 -1.425005 -0.781849 -0.858771 33 1 0 -0.263708 1.759411 0.498596 34 1 0 0.315616 -1.245179 0.714467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596872 1.519888 0.000000 4 H 3.035515 2.138849 1.103349 0.000000 5 C 3.813990 2.503708 1.548534 2.135329 0.000000 6 H 4.069548 2.720592 2.192508 2.479545 1.097926 7 H 4.725354 3.470565 2.204401 2.483352 1.094329 8 H 4.019616 2.795139 2.200337 3.068189 1.097202 9 Si 3.432869 2.941503 1.925809 2.473198 2.848546 10 C 3.996248 3.631997 3.125603 4.042888 3.555310 11 H 4.818998 4.624396 4.085123 4.899123 4.568225 12 H 3.427350 3.303312 3.287389 4.279853 3.851170 13 H 4.610790 3.985982 3.385558 4.357966 3.311653 14 C 3.565446 3.739970 3.195392 3.338628 4.521325 15 H 4.608809 4.773716 4.114219 4.265511 5.291878 16 H 3.745658 3.925075 3.352988 3.131954 4.752993 17 H 3.101819 3.643360 3.549333 3.829340 4.952816 18 C 5.192040 4.485420 3.079377 3.205299 3.382225 19 C 5.774817 5.115570 3.686032 3.365120 4.100045 20 C 7.145248 6.415173 4.939792 4.570135 5.084224 21 C 7.925191 7.102345 5.598053 5.441400 5.447717 22 C 7.529928 6.679431 5.230420 5.353640 4.938533 23 C 6.240977 5.439965 4.063777 4.364875 3.916171 24 H 6.223958 5.435765 4.223251 4.769149 3.948605 25 H 8.364638 7.481921 6.075484 6.294741 5.615280 26 H 8.990632 8.145231 6.632406 6.425891 6.398432 27 H 7.739990 7.057836 5.625288 5.075718 5.842527 28 H 5.356995 4.838713 3.548528 2.981375 4.271313 29 C 1.504385 2.531248 3.984023 4.400956 4.989219 30 H 2.163103 3.272232 4.644293 5.191054 5.647075 31 H 2.163057 3.239590 4.609662 4.795605 5.715373 32 H 2.160943 2.674720 4.193670 4.664462 4.893911 33 H 1.089340 2.120747 2.867509 3.166544 4.301932 34 H 2.089780 1.094724 2.207485 2.797059 2.543731 6 7 8 9 10 6 H 0.000000 7 H 1.769953 0.000000 8 H 1.765977 1.770785 0.000000 9 Si 3.839124 3.000132 3.089643 0.000000 10 C 4.573005 3.848301 3.154526 1.892593 0.000000 11 H 5.616592 4.723181 4.190149 2.508019 1.096298 12 H 4.729930 4.404251 3.364933 2.490396 1.095998 13 H 4.311686 3.512101 2.669616 2.523701 1.095927 14 C 5.361851 4.726815 4.867515 1.898876 3.092041 15 H 6.214278 5.344590 5.566946 2.488749 3.363774 16 H 5.457717 4.909311 5.310468 2.527213 4.055174 17 H 5.726207 5.359881 5.177842 2.527864 3.244411 18 C 4.359104 2.860827 3.775922 1.898709 3.110057 19 C 4.882517 3.472659 4.760001 2.880403 4.419065 20 C 5.789298 4.249648 5.725327 4.195599 5.547560 21 C 6.208706 4.500362 5.888269 4.730501 5.687407 22 C 5.815217 4.048440 5.135282 4.214236 4.753380 23 C 4.910512 3.221902 4.031733 2.906356 3.372572 24 H 4.982813 3.419769 3.761988 3.036753 2.851625 25 H 6.473201 4.719730 5.655952 5.061905 5.285264 26 H 7.093161 5.398837 6.838792 5.817558 6.731281 27 H 6.431619 5.025138 6.589053 5.034546 6.521001 28 H 4.934112 3.835939 5.064330 2.993245 4.771465 29 C 5.042874 5.993766 5.059776 4.887376 5.157877 30 H 5.829129 6.640794 5.556524 5.208456 5.153428 31 H 5.684423 6.676234 5.934936 5.549996 6.049590 32 H 4.761941 5.961539 4.881410 5.370856 5.533119 33 H 4.730434 5.057340 4.574782 3.150717 3.877671 34 H 2.391037 3.618203 2.681967 3.823720 4.267391 11 12 13 14 15 11 H 0.000000 12 H 1.771511 0.000000 13 H 1.770305 1.766006 0.000000 14 C 3.232584 3.363000 4.057748 0.000000 15 H 3.145817 3.796335 4.322043 1.096742 0.000000 16 H 4.284845 4.320309 4.942197 1.096442 1.767447 17 H 3.385835 3.158651 4.298501 1.095045 1.766576 18 C 3.382862 4.054121 3.304577 3.048732 3.138309 19 C 4.661390 5.281157 4.691632 3.454597 3.513863 20 C 5.686486 6.494611 5.670352 4.768779 4.658530 21 C 5.727760 6.729420 5.598024 5.579460 5.359694 22 C 4.754247 5.831359 4.508177 5.347835 5.127920 23 C 3.469048 4.442787 3.197141 4.215193 4.114336 24 H 2.900750 3.918588 2.441542 4.496375 4.406738 25 H 5.203847 6.365672 4.879410 6.266629 5.992026 26 H 6.728090 7.785821 6.590554 6.616050 6.342878 27 H 6.666186 7.423088 6.700871 5.369503 5.264978 28 H 5.080585 5.476116 5.207596 3.123863 3.347823 29 C 5.944458 4.372885 5.715797 4.905955 5.902997 30 H 5.811234 4.227591 5.766427 5.097893 5.984100 31 H 6.792033 5.322570 6.674147 5.300491 6.305774 32 H 6.420394 4.744562 5.902777 5.706019 6.721226 33 H 4.513988 3.404190 4.694874 2.740470 3.757864 34 H 5.324146 3.876209 4.390097 4.814498 5.827604 16 17 18 19 20 16 H 0.000000 17 H 1.769376 0.000000 18 C 3.352588 4.018558 0.000000 19 C 3.318736 4.528131 1.408604 0.000000 20 C 4.597504 5.857606 2.448143 1.395319 0.000000 21 C 5.631184 6.638699 2.832024 2.417380 1.396378 22 C 5.660192 6.316088 2.447000 2.782232 2.412425 23 C 4.676473 5.104872 1.406626 2.402635 2.783816 24 H 5.154094 5.222184 2.163443 3.396361 3.871178 25 H 6.665189 7.184238 3.426582 3.869552 3.399830 26 H 6.620288 7.684456 3.919109 3.403799 2.158323 27 H 4.999489 6.455131 3.428241 2.155088 1.087342 28 H 2.663984 4.160648 2.167265 1.088825 2.140559 29 C 5.074463 4.243204 6.678815 7.276235 8.643586 30 H 5.427944 4.269628 7.082448 7.794686 9.180377 31 H 5.271545 4.622504 7.277575 7.702964 9.060930 32 H 5.892029 5.143872 7.090068 7.736243 9.062524 33 H 2.896767 2.146107 4.911835 5.409117 6.801153 34 H 5.002892 4.706330 5.224111 5.886105 7.106965 21 22 23 24 25 21 C 0.000000 22 C 1.395178 0.000000 23 C 2.418489 1.396851 0.000000 24 H 3.394463 2.142591 1.087564 0.000000 25 H 2.156158 1.087341 2.155743 2.460141 0.000000 26 H 1.087085 2.157649 3.405142 4.290536 2.487284 27 H 2.157234 3.399637 3.871140 4.958517 4.301016 28 H 3.393903 3.870819 3.397832 4.310308 4.958153 29 C 9.418387 8.985969 7.676445 7.572657 9.784639 30 H 9.889668 9.360559 8.003659 7.794234 10.110753 31 H 9.955267 9.651103 8.384854 8.385803 10.511173 32 H 9.767523 9.285347 7.993016 7.832727 10.032381 33 H 7.651203 7.326063 6.052159 6.113482 8.206912 34 H 7.706776 7.230818 6.032146 5.945869 7.958193 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289269 2.457745 0.000000 29 C 10.483084 9.218662 6.827771 0.000000 30 H 10.970640 9.812163 7.405142 1.098677 0.000000 31 H 11.003702 9.529031 7.116911 1.098986 1.760366 32 H 10.816263 9.662554 7.356318 1.095601 1.774657 33 H 8.718482 7.357872 4.915352 2.204988 2.568035 34 H 8.716593 7.756896 5.678017 2.711277 3.503075 31 32 33 34 31 H 0.000000 32 H 1.773986 0.000000 33 H 2.581939 3.106293 0.000000 34 H 3.459667 2.391551 3.067536 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2609625 0.3022570 0.2980857 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5589552527 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000796 0.000186 0.000755 Rot= 1.000000 -0.000053 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936928413 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011331513 -0.011117198 0.007044981 2 6 -0.012226726 0.011452181 -0.006182834 3 6 0.000697104 -0.001670944 -0.001323138 4 1 -0.000525457 0.001654870 0.000061671 5 6 -0.000098178 -0.000044110 -0.000089075 6 1 -0.000005507 -0.000025519 -0.000009560 7 1 -0.000000162 0.000051100 -0.000055735 8 1 0.000022267 0.000025912 0.000004093 9 14 -0.000215652 0.000229815 -0.000038976 10 6 -0.000036386 -0.000035237 -0.000071810 11 1 0.000099483 -0.000062530 0.000113444 12 1 -0.000000077 0.000135362 -0.000002464 13 1 -0.000046181 -0.000087132 -0.000103172 14 6 0.000012717 -0.000035747 -0.000037392 15 1 0.000082945 -0.000003504 -0.000005401 16 1 -0.000036230 -0.000027987 -0.000056027 17 1 -0.000037482 -0.000014473 0.000051245 18 6 0.000063947 -0.000271167 -0.000060059 19 6 0.000005355 -0.000000414 -0.000003002 20 6 -0.000009040 0.000034572 0.000010234 21 6 0.000002493 0.000003996 0.000004363 22 6 -0.000011244 0.000022555 0.000015269 23 6 -0.000083916 0.000212628 0.000086961 24 1 0.000015101 -0.000051622 -0.000018613 25 1 -0.000000262 -0.000007603 -0.000001291 26 1 -0.000005596 0.000010730 0.000005902 27 1 0.000002994 -0.000012728 -0.000002129 28 1 0.000008476 -0.000024557 -0.000008757 29 6 0.000804549 -0.000568180 0.000743332 30 1 0.000023877 -0.000008717 0.000135866 31 1 0.000070260 0.000083768 0.000017417 32 1 -0.000010122 0.000002055 -0.000090218 33 1 0.000464115 -0.000577547 0.000300362 34 1 -0.000358979 0.000727372 -0.000435487 ------------------------------------------------------------------- Cartesian Forces: Max 0.012226726 RMS 0.002489122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019315012 RMS 0.001476780 Search for a local minimum. Step number 60 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845384 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01932 0.00000 -0.05000 -0.05000 2.51061 R2 2.84288 -0.00103 0.00000 -0.00267 -0.00267 2.84021 R3 2.05855 -0.00048 0.00000 -0.00123 -0.00123 2.05732 R4 2.87217 -0.00111 0.00000 -0.00289 -0.00289 2.86929 R5 2.06873 -0.00056 0.00000 -0.00146 -0.00146 2.06727 R6 2.08503 0.00003 0.00000 0.00007 0.00007 2.08510 R7 2.92630 -0.00009 0.00000 -0.00024 -0.00024 2.92607 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63914 R9 2.07478 0.00002 0.00000 0.00006 0.00006 2.07484 R10 2.06798 -0.00003 0.00000 -0.00008 -0.00008 2.06790 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57648 -0.00004 0.00000 -0.00010 -0.00010 3.57639 R13 3.58836 -0.00006 0.00000 -0.00015 -0.00015 3.58821 R14 3.58804 0.00001 0.00000 0.00001 0.00001 3.58805 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R16 2.07114 -0.00002 0.00000 -0.00005 -0.00005 2.07108 R17 2.07100 0.00001 0.00000 0.00003 0.00003 2.07103 R18 2.07254 -0.00001 0.00000 -0.00002 -0.00002 2.07252 R19 2.07197 0.00000 0.00000 0.00001 0.00001 2.07199 R20 2.06934 0.00001 0.00000 0.00002 0.00002 2.06935 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65814 0.00001 0.00000 0.00003 0.00003 2.65816 R23 2.63677 0.00000 0.00000 0.00000 0.00000 2.63677 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63877 0.00000 0.00000 0.00001 0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 0.00001 0.00000 0.00002 0.00002 2.63653 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00001 0.00000 0.00001 0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07620 0.00001 0.00000 0.00003 0.00003 2.07623 R33 2.07678 0.00003 0.00000 0.00008 0.00008 2.07686 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17257 -0.00082 0.00000 -0.00212 -0.00212 2.17045 A2 2.09391 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01623 0.00107 0.00000 0.00277 0.00277 2.01899 A4 2.25319 -0.00047 0.00000 -0.00123 -0.00123 2.25196 A5 2.03668 -0.00050 0.00000 -0.00130 -0.00130 2.03538 A6 1.99330 0.00098 0.00000 0.00253 0.00253 1.99583 A7 1.88835 0.00006 0.00000 0.00015 0.00015 1.88850 A8 1.90871 0.00007 0.00000 -0.00023 -0.00023 1.90849 A9 2.03743 -0.00027 0.00000 -0.00033 -0.00033 2.03711 A10 1.85078 0.00045 0.00000 0.00002 0.00002 1.85081 A11 1.85476 -0.00047 0.00000 -0.00016 -0.00016 1.85459 A12 1.91408 0.00020 0.00000 0.00057 0.00057 1.91465 A13 1.93263 0.00003 0.00000 0.00009 0.00009 1.93272 A14 1.95294 -0.00009 0.00000 -0.00025 -0.00025 1.95269 A15 1.94423 0.00001 0.00000 0.00001 0.00001 1.94424 A16 1.87935 0.00002 0.00000 0.00006 0.00006 1.87941 A17 1.86966 0.00000 0.00000 -0.00001 -0.00001 1.86965 A18 1.88154 0.00004 0.00000 0.00010 0.00010 1.88164 A19 1.91776 0.00003 0.00000 0.00008 0.00008 1.91783 A20 1.97793 -0.00007 0.00000 -0.00018 -0.00018 1.97775 A21 1.87188 0.00001 0.00000 0.00003 0.00003 1.87191 A22 1.90727 0.00004 0.00000 0.00009 0.00009 1.90737 A23 1.92392 -0.00002 0.00000 -0.00006 -0.00006 1.92386 A24 1.86398 0.00001 0.00000 0.00004 0.00004 1.86402 A25 1.94229 -0.00001 0.00000 -0.00002 -0.00002 1.94228 A26 1.91988 -0.00004 0.00000 -0.00010 -0.00010 1.91977 A27 1.96314 0.00001 0.00000 0.00002 0.00002 1.96316 A28 1.88171 0.00003 0.00000 0.00008 0.00008 1.88178 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87367 0.00001 0.00000 0.00004 0.00004 1.87371 A31 1.90985 0.00000 0.00000 -0.00001 -0.00001 1.90984 A32 1.95970 0.00001 0.00000 0.00002 0.00002 1.95972 A33 1.96188 -0.00005 0.00000 -0.00012 -0.00012 1.96176 A34 1.87433 0.00000 0.00000 0.00000 0.00000 1.87433 A35 1.87472 0.00003 0.00000 0.00008 0.00008 1.87480 A36 1.87942 0.00001 0.00000 0.00003 0.00003 1.87945 A37 2.10152 0.00000 0.00000 -0.00001 -0.00001 2.10151 A38 2.13652 0.00000 0.00000 0.00000 0.00000 2.13652 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09397 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12200 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A54 2.07082 0.00000 0.00000 0.00001 0.00001 2.07082 A55 1.94514 -0.00017 0.00000 -0.00045 -0.00045 1.94469 A56 1.94474 -0.00013 0.00000 -0.00035 -0.00035 1.94440 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88410 0.00002 0.00000 0.00005 0.00005 1.88415 A60 1.88267 0.00001 0.00000 0.00002 0.00002 1.88270 D1 3.12139 -0.00033 0.00000 -0.00002 -0.00002 3.12137 D2 -0.02674 0.00035 0.00000 0.00007 0.00007 -0.02667 D3 0.01426 -0.00036 0.00000 -0.00008 -0.00008 0.01418 D4 -3.13386 0.00033 0.00000 0.00001 0.00001 -3.13385 D5 2.15929 -0.00003 0.00000 -0.00007 -0.00007 2.15921 D6 -2.05121 -0.00008 0.00000 -0.00020 -0.00020 -2.05141 D7 0.05299 -0.00005 0.00000 -0.00012 -0.00012 0.05287 D8 -1.01539 -0.00003 0.00000 -0.00007 -0.00007 -1.01546 D9 1.05730 -0.00008 0.00000 -0.00020 -0.00020 1.05711 D10 -3.12168 -0.00005 0.00000 -0.00012 -0.00012 -3.12180 D11 -1.39626 0.00127 0.00000 0.00000 0.00000 -1.39626 D12 2.87847 0.00066 0.00000 0.00001 0.00001 2.87848 D13 0.69326 0.00053 0.00000 -0.00032 -0.00032 0.69294 D14 1.75172 0.00060 0.00000 -0.00008 -0.00008 1.75165 D15 -0.25672 -0.00001 0.00000 -0.00007 -0.00007 -0.25679 D16 -2.44194 -0.00014 0.00000 -0.00039 -0.00039 -2.44233 D17 0.96875 0.00016 0.00000 0.00007 0.00007 0.96883 D18 3.06553 0.00015 0.00000 0.00004 0.00004 3.06558 D19 -1.11004 0.00014 0.00000 0.00001 0.00001 -1.11002 D20 -1.06367 -0.00019 0.00000 0.00000 0.00000 -1.06367 D21 1.03311 -0.00020 0.00000 -0.00003 -0.00003 1.03308 D22 3.14072 -0.00022 0.00000 -0.00006 -0.00006 3.14066 D23 -3.05950 0.00002 0.00000 -0.00010 -0.00010 -3.05960 D24 -0.96272 0.00001 0.00000 -0.00012 -0.00012 -0.96285 D25 1.14489 0.00000 0.00000 -0.00016 -0.00016 1.14474 D26 1.05057 0.00014 0.00000 -0.00006 -0.00006 1.05051 D27 -1.08860 0.00012 0.00000 -0.00011 -0.00011 -1.08871 D28 -3.14129 0.00013 0.00000 -0.00007 -0.00007 -3.14136 D29 -3.12522 -0.00030 0.00000 -0.00020 -0.00020 -3.12542 D30 1.01880 -0.00032 0.00000 -0.00025 -0.00025 1.01855 D31 -1.03389 -0.00031 0.00000 -0.00021 -0.00021 -1.03410 D32 -1.13194 0.00007 0.00000 0.00002 0.00002 -1.13192 D33 3.01208 0.00006 0.00000 -0.00003 -0.00003 3.01205 D34 0.95939 0.00007 0.00000 0.00001 0.00001 0.95940 D35 -3.06565 -0.00008 0.00000 -0.00020 -0.00020 -3.06585 D36 -0.98139 -0.00007 0.00000 -0.00018 -0.00018 -0.98157 D37 1.10623 -0.00007 0.00000 -0.00019 -0.00019 1.10604 D38 -0.88524 -0.00012 0.00000 -0.00031 -0.00031 -0.88555 D39 1.19903 -0.00011 0.00000 -0.00029 -0.00029 1.19874 D40 -2.99653 -0.00012 0.00000 -0.00030 -0.00030 -2.99684 D41 1.15818 -0.00009 0.00000 -0.00024 -0.00024 1.15794 D42 -3.04074 -0.00009 0.00000 -0.00023 -0.00023 -3.04097 D43 -0.95312 -0.00009 0.00000 -0.00024 -0.00024 -0.95335 D44 -2.92393 0.00006 0.00000 0.00015 0.00015 -2.92378 D45 -0.84445 0.00006 0.00000 0.00016 0.00016 -0.84429 D46 1.27791 0.00005 0.00000 0.00013 0.00013 1.27804 D47 1.21429 0.00004 0.00000 0.00011 0.00011 1.21440 D48 -2.98942 0.00004 0.00000 0.00012 0.00012 -2.98930 D49 -0.86706 0.00003 0.00000 0.00009 0.00009 -0.86697 D50 -0.86664 0.00004 0.00000 0.00011 0.00011 -0.86653 D51 1.21284 0.00005 0.00000 0.00012 0.00012 1.21295 D52 -2.94799 0.00003 0.00000 0.00009 0.00009 -2.94790 D53 1.25173 -0.00007 0.00000 -0.00017 -0.00017 1.25155 D54 -1.87989 -0.00016 0.00000 -0.00041 -0.00041 -1.88029 D55 -2.94407 -0.00004 0.00000 -0.00010 -0.00010 -2.94417 D56 0.20750 -0.00013 0.00000 -0.00033 -0.00033 0.20717 D57 -0.87396 0.00000 0.00000 0.00000 0.00000 -0.87396 D58 2.27761 -0.00009 0.00000 -0.00023 -0.00023 2.27738 D59 -3.12951 -0.00008 0.00000 -0.00021 -0.00021 -3.12972 D60 0.01515 -0.00008 0.00000 -0.00020 -0.00020 0.01495 D61 0.00262 0.00001 0.00000 0.00001 0.00001 0.00263 D62 -3.13591 0.00001 0.00000 0.00002 0.00002 -3.13589 D63 3.13140 0.00008 0.00000 0.00022 0.00022 3.13162 D64 -0.01511 0.00009 0.00000 0.00023 0.00023 -0.01488 D65 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D66 3.13615 0.00000 0.00000 0.00001 0.00001 3.13616 D67 -0.00225 -0.00001 0.00000 -0.00002 -0.00002 -0.00227 D68 -3.14134 -0.00001 0.00000 -0.00002 -0.00002 -3.14136 D69 3.13631 -0.00001 0.00000 -0.00002 -0.00002 3.13629 D70 -0.00278 -0.00001 0.00000 -0.00002 -0.00002 -0.00280 D71 -0.00028 0.00001 0.00000 0.00002 0.00002 -0.00027 D72 -3.14027 0.00001 0.00000 0.00002 0.00002 -3.14026 D73 3.13880 0.00001 0.00000 0.00002 0.00002 3.13882 D74 -0.00118 0.00001 0.00000 0.00002 0.00002 -0.00117 D75 0.00234 0.00000 0.00000 -0.00001 -0.00001 0.00233 D76 -3.13829 0.00000 0.00000 -0.00001 -0.00001 -3.13830 D77 -3.14086 0.00000 0.00000 -0.00001 -0.00001 -3.14087 D78 0.00170 0.00000 0.00000 -0.00001 -0.00001 0.00168 D79 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D80 -3.13867 0.00000 0.00000 -0.00001 -0.00001 -3.13867 D81 3.13869 0.00000 0.00000 0.00001 0.00001 3.13870 D82 0.00197 0.00000 0.00000 -0.00001 -0.00001 0.00196 Item Value Threshold Converged? Maximum Force 0.019315 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.029767 0.001800 NO RMS Displacement 0.008448 0.001200 NO Predicted change in Energy=-1.709108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342535 0.683335 0.318003 2 6 0 0.444016 -0.178993 0.952659 3 6 0 1.517675 0.091876 1.991556 4 1 0 2.430380 0.421179 1.466206 5 6 0 1.888026 -1.232182 2.703789 6 1 0 2.192496 -1.994099 1.974209 7 1 0 2.713886 -1.098657 3.409192 8 1 0 1.034517 -1.640010 3.259651 9 14 0 1.131137 1.448291 3.302755 10 6 0 -0.411029 0.968856 4.289458 11 1 0 -0.696889 1.761310 4.991013 12 1 0 -1.254332 0.802685 3.609474 13 1 0 -0.269845 0.047801 4.866360 14 6 0 0.882102 3.173122 2.548848 15 1 0 0.889220 3.924769 3.347472 16 1 0 1.678505 3.437310 1.843053 17 1 0 -0.073334 3.264102 2.021584 18 6 0 2.636937 1.564521 4.453484 19 6 0 3.841661 2.133327 3.995991 20 6 0 4.968116 2.219060 4.814934 21 6 0 4.917138 1.736447 6.124276 22 6 0 3.735544 1.170770 6.604274 23 6 0 2.613597 1.086961 5.776370 24 1 0 1.703552 0.644279 6.174672 25 1 0 3.686078 0.795260 7.623516 26 1 0 5.792293 1.802594 6.765745 27 1 0 5.884107 2.663798 4.433513 28 1 0 3.906706 2.521681 2.980858 29 6 0 -1.361455 0.298517 -0.717683 30 1 0 -2.364524 0.654797 -0.445578 31 1 0 -1.127399 0.743000 -1.695188 32 1 0 -1.412413 -0.788353 -0.846091 33 1 0 -0.249094 1.750088 0.514348 34 1 0 0.309033 -1.236816 0.708690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571183 1.518361 0.000000 4 H 3.012665 2.137657 1.103387 0.000000 5 C 3.786368 2.502165 1.548408 2.135266 0.000000 6 H 4.042036 2.719440 2.192482 2.479561 1.097955 7 H 4.698154 3.468810 2.204083 2.483037 1.094288 8 H 3.993432 2.793828 2.200213 3.068123 1.097171 9 Si 3.415495 2.939921 1.925751 2.473036 2.848961 10 C 3.982294 3.630825 3.125596 4.042810 3.555921 11 H 4.808807 4.623284 4.085101 4.898983 4.568827 12 H 3.417513 3.302536 3.287390 4.279748 3.851670 13 H 4.593119 3.984732 3.385509 4.357944 3.312322 14 C 3.560259 3.738505 3.195091 3.338034 4.521349 15 H 4.604540 4.772232 4.113943 4.264913 5.292078 16 H 3.740957 3.923572 3.352588 3.131194 4.752781 17 H 3.104031 3.642136 3.548975 3.828738 4.952667 18 C 5.172615 4.483806 3.079370 3.205266 3.382876 19 C 5.756523 5.113969 3.685945 3.364963 4.100381 20 C 7.126279 6.413681 4.939830 4.570171 5.084777 21 C 7.904809 7.100940 5.598244 5.441647 5.448671 22 C 7.509029 6.678081 5.230690 5.353978 4.939765 23 C 6.220562 5.438558 4.063995 4.365129 3.917350 24 H 6.203916 5.434485 4.223525 4.769456 3.949958 25 H 8.343426 7.480673 6.075829 6.295171 5.616692 26 H 8.970074 8.143876 6.632631 6.426187 6.399426 27 H 7.722093 7.056373 5.625270 5.075676 5.842882 28 H 5.341007 4.837091 3.548258 2.980909 4.271220 29 C 1.502974 2.505551 3.958796 4.377491 4.960710 30 H 2.161553 3.246255 4.618221 5.167262 5.618130 31 H 2.161599 3.214111 4.583935 4.770301 5.687278 32 H 2.160006 2.655777 4.172824 4.645077 4.867395 33 H 1.088689 2.096157 2.837831 3.138728 4.272572 34 H 2.064984 1.093952 2.207256 2.796942 2.544338 6 7 8 9 10 6 H 0.000000 7 H 1.769983 0.000000 8 H 1.765971 1.770792 0.000000 9 Si 3.839475 3.000561 3.090112 0.000000 10 C 4.573601 3.848970 3.155359 1.892542 0.000000 11 H 5.617184 4.723871 4.190986 2.507963 1.096303 12 H 4.730403 4.404766 3.365704 2.490249 1.095970 13 H 4.312426 3.512884 2.670502 2.523684 1.095943 14 C 5.361672 4.726915 4.867722 1.898799 3.092038 15 H 6.214288 5.344906 5.567368 2.488668 3.363838 16 H 5.457252 4.909155 5.310429 2.527160 4.055159 17 H 5.725811 5.359824 5.177882 2.527710 3.244294 18 C 4.359829 2.861640 3.776507 1.898716 3.109955 19 C 4.882929 3.473029 4.760286 2.880415 4.418992 20 C 5.790034 4.250284 5.725777 4.195615 5.547462 21 C 6.209969 4.501535 5.889082 4.730520 5.687277 22 C 5.816777 4.050016 5.136393 4.214259 4.753231 23 C 4.911892 3.223432 4.032832 2.906376 3.372421 24 H 4.984375 3.421473 3.763367 3.036775 2.851462 25 H 6.475027 4.721504 5.657263 5.061932 5.285108 26 H 7.094522 5.400028 6.839638 5.817578 6.731145 27 H 6.432121 5.025495 6.589327 5.034561 6.520914 28 H 4.933977 3.835771 5.064273 2.993254 4.771429 29 C 5.013277 5.965869 5.031676 4.868153 5.140441 30 H 5.799867 6.612420 5.527056 5.186451 5.131797 31 H 5.654900 6.648448 5.907880 5.529724 6.031599 32 H 4.733211 5.935492 4.854885 5.355852 5.519459 33 H 4.702286 5.027397 4.547210 3.125913 3.858498 34 H 2.392163 3.618717 2.682591 3.822934 4.266776 11 12 13 14 15 11 H 0.000000 12 H 1.771541 0.000000 13 H 1.770316 1.766020 0.000000 14 C 3.232738 3.362774 4.057767 0.000000 15 H 3.146033 3.796165 4.322191 1.096733 0.000000 16 H 4.284989 4.320072 4.942188 1.096449 1.767445 17 H 3.385959 3.158279 4.298367 1.095054 1.766627 18 C 3.382611 4.053976 3.304585 3.048718 3.138240 19 C 4.661212 5.281017 4.691635 3.454617 3.513793 20 C 5.686196 6.494468 5.670383 4.768741 4.658356 21 C 5.727321 6.729278 5.598095 5.579358 5.359433 22 C 4.753715 5.831224 4.508275 5.347711 5.127653 23 C 3.468552 4.442649 3.197219 4.215097 4.114144 24 H 2.900160 3.918471 2.441672 4.496268 4.406565 25 H 5.203242 6.365551 4.879542 6.266479 5.991727 26 H 6.727619 7.785678 6.590635 6.615930 6.342581 27 H 6.665943 7.422944 6.700889 5.369490 5.264830 28 H 5.080549 5.475985 5.207569 3.123977 3.347877 29 C 5.930483 4.357746 5.695262 4.895624 5.894127 30 H 5.793264 4.206880 5.742196 5.084204 5.972168 31 H 6.776989 5.306516 6.653767 5.287290 6.294349 32 H 6.409723 4.733757 5.885297 5.699448 6.715431 33 H 4.499020 3.389378 4.673139 2.728337 3.748545 34 H 5.323432 3.875335 4.389938 4.812707 5.825954 16 17 18 19 20 16 H 0.000000 17 H 1.769411 0.000000 18 C 3.352653 4.018493 0.000000 19 C 3.318848 4.528147 1.408616 0.000000 20 C 4.597581 5.857571 2.448155 1.395321 0.000000 21 C 5.631212 6.638571 2.832035 2.417388 1.396385 22 C 5.660197 6.315903 2.447013 2.782250 2.412443 23 C 4.676486 5.104700 1.406640 2.402659 2.783840 24 H 5.154083 5.221967 2.163456 3.396384 3.871202 25 H 6.665173 7.184010 3.426596 3.869569 3.399847 26 H 6.620305 7.684312 3.919120 3.403805 2.158327 27 H 4.999590 6.455143 3.428253 2.155090 1.087342 28 H 2.664180 4.160783 2.167278 1.088827 2.140562 29 C 5.064657 4.237633 6.658144 7.256560 8.623329 30 H 5.415376 4.259684 7.059959 7.773693 9.159013 31 H 5.258475 4.613177 7.256121 7.682062 9.039676 32 H 5.885704 5.141895 7.072394 7.719279 9.044495 33 H 2.885795 2.143569 4.886758 5.385442 6.777482 34 H 5.000969 4.704057 5.223993 5.885887 7.107135 21 22 23 24 25 21 C 0.000000 22 C 1.395189 0.000000 23 C 2.418506 1.396858 0.000000 24 H 3.394482 2.142602 1.087564 0.000000 25 H 2.156168 1.087341 2.155749 2.460153 0.000000 26 H 1.087085 2.157659 3.405158 4.290555 2.487295 27 H 2.157240 3.399655 3.871164 4.958541 4.301032 28 H 3.393913 3.870839 3.397858 4.310334 4.958173 29 C 9.396850 8.963887 7.654764 7.551052 9.762169 30 H 9.866892 9.336887 7.980043 7.770268 10.086614 31 H 9.933146 9.628721 8.362867 8.364134 10.488591 32 H 9.748018 9.265396 7.973867 7.813629 10.011828 33 H 7.626365 7.300695 6.026908 6.088917 8.181537 34 H 7.707366 7.231552 6.032605 5.946441 7.959182 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289276 2.457747 0.000000 29 C 10.461360 9.199323 6.809933 0.000000 30 H 10.947798 9.791911 7.386071 1.098692 0.000000 31 H 10.981451 9.508505 7.097276 1.099028 1.760620 32 H 10.796335 9.645247 7.341314 1.095615 1.774714 33 H 8.693738 7.335590 4.893843 2.205064 2.568300 34 H 8.717342 7.756967 5.677349 2.679985 3.472527 31 32 33 34 31 H 0.000000 32 H 1.774047 0.000000 33 H 2.582188 3.106090 0.000000 34 H 3.429525 2.362593 3.044811 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617805 0.3032035 0.2990433 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6487462975 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000809 -0.000360 -0.000722 Rot= 1.000000 0.000066 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937152467 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004743918 0.006751706 -0.006081219 2 6 0.003867495 -0.006546017 0.006922197 3 6 0.001739516 -0.002087601 -0.000427201 4 1 -0.000536900 0.001583984 0.000085944 5 6 0.000128239 0.000071984 0.000079452 6 1 -0.000025109 0.000005414 0.000000164 7 1 0.000019652 -0.000033888 0.000009967 8 1 -0.000001340 0.000001569 0.000020837 9 14 0.000004082 0.000078635 0.000021510 10 6 -0.000027792 -0.000019386 -0.000054577 11 1 0.000078892 -0.000068605 0.000104022 12 1 -0.000058931 0.000136182 0.000019885 13 1 -0.000043676 -0.000078975 -0.000123069 14 6 -0.000013392 0.000009115 -0.000004781 15 1 0.000076909 0.000014878 -0.000008197 16 1 -0.000042031 -0.000034756 -0.000053663 17 1 -0.000028422 0.000046041 0.000064416 18 6 0.000055345 -0.000247075 -0.000042653 19 6 -0.000003515 -0.000001566 0.000005590 20 6 -0.000013519 0.000029171 0.000014349 21 6 -0.000005879 0.000001006 0.000002415 22 6 -0.000008063 0.000023810 0.000006440 23 6 -0.000073397 0.000219296 0.000072878 24 1 0.000014875 -0.000051100 -0.000017894 25 1 0.000000240 -0.000007652 -0.000001042 26 1 -0.000005565 0.000010419 0.000006310 27 1 0.000003356 -0.000012406 -0.000001797 28 1 0.000008551 -0.000026090 -0.000007087 29 6 -0.000494523 0.000329716 -0.000406976 30 1 -0.000026617 -0.000065539 -0.000041645 31 1 -0.000082747 0.000022025 0.000008229 32 1 0.000067613 0.000005271 -0.000009643 33 1 -0.000217373 0.000344990 -0.000227552 34 1 0.000387943 -0.000404555 0.000064391 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922197 RMS 0.001476950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011275540 RMS 0.000871557 Search for a local minimum. Step number 61 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00850342 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01128 0.00000 0.05000 0.05000 2.56061 R2 2.84021 0.00060 0.00000 0.00266 0.00266 2.84287 R3 2.05732 0.00028 0.00000 0.00123 0.00123 2.05855 R4 2.86929 0.00065 0.00000 0.00287 0.00287 2.87216 R5 2.06727 0.00033 0.00000 0.00146 0.00146 2.06873 R6 2.08510 -0.00001 0.00000 -0.00006 -0.00006 2.08504 R7 2.92607 0.00004 0.00000 0.00020 0.00020 2.92627 R8 3.63914 0.00003 0.00000 0.00011 0.00011 3.63925 R9 2.07484 -0.00001 0.00000 -0.00005 -0.00005 2.07478 R10 2.06790 0.00002 0.00000 0.00008 0.00008 2.06798 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57639 0.00002 0.00000 0.00009 0.00009 3.57647 R13 3.58821 0.00004 0.00000 0.00016 0.00016 3.58837 R14 3.58805 0.00000 0.00000 -0.00001 -0.00001 3.58805 R15 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07170 R16 2.07108 0.00001 0.00000 0.00005 0.00005 2.07113 R17 2.07103 -0.00001 0.00000 -0.00002 -0.00002 2.07101 R18 2.07252 0.00000 0.00000 0.00002 0.00002 2.07254 R19 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R20 2.06935 0.00000 0.00000 -0.00001 -0.00001 2.06934 R21 2.66190 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65816 -0.00001 0.00000 -0.00003 -0.00003 2.65813 R23 2.63677 0.00000 0.00000 -0.00001 -0.00001 2.63677 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63878 0.00000 0.00000 -0.00001 -0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63653 -0.00001 0.00000 -0.00002 -0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00000 0.00000 -0.00001 -0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07623 -0.00001 0.00000 -0.00002 -0.00002 2.07620 R33 2.07686 -0.00002 0.00000 -0.00008 -0.00008 2.07678 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17045 0.00048 0.00000 0.00213 0.00213 2.17258 A2 2.09327 0.00015 0.00000 0.00064 0.00064 2.09392 A3 2.01899 -0.00062 0.00000 -0.00277 -0.00277 2.01623 A4 2.25196 0.00028 0.00000 0.00123 0.00123 2.25319 A5 2.03538 0.00030 0.00000 0.00131 0.00131 2.03669 A6 1.99583 -0.00057 0.00000 -0.00254 -0.00254 1.99329 A7 1.88850 -0.00004 0.00000 -0.00021 -0.00021 1.88829 A8 1.90849 0.00023 0.00000 0.00030 0.00030 1.90879 A9 2.03711 -0.00006 0.00000 0.00037 0.00037 2.03747 A10 1.85081 0.00046 0.00000 0.00008 0.00008 1.85089 A11 1.85459 -0.00043 0.00000 -0.00009 -0.00009 1.85450 A12 1.91465 -0.00012 0.00000 -0.00048 -0.00048 1.91417 A13 1.93272 -0.00002 0.00000 -0.00007 -0.00007 1.93265 A14 1.95269 0.00005 0.00000 0.00024 0.00024 1.95293 A15 1.94424 0.00000 0.00000 -0.00002 -0.00002 1.94422 A16 1.87941 -0.00001 0.00000 -0.00005 -0.00005 1.87936 A17 1.86965 0.00000 0.00000 0.00000 0.00000 1.86966 A18 1.88164 -0.00002 0.00000 -0.00010 -0.00010 1.88154 A19 1.91783 0.00001 0.00000 0.00004 0.00004 1.91787 A20 1.97775 0.00002 0.00000 0.00010 0.00010 1.97785 A21 1.87191 -0.00001 0.00000 -0.00003 -0.00003 1.87188 A22 1.90737 0.00000 0.00000 -0.00002 -0.00002 1.90735 A23 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A24 1.86402 -0.00002 0.00000 -0.00011 -0.00011 1.86391 A25 1.94228 0.00001 0.00000 0.00003 0.00003 1.94230 A26 1.91977 0.00003 0.00000 0.00014 0.00014 1.91992 A27 1.96316 -0.00002 0.00000 -0.00008 -0.00008 1.96308 A28 1.88178 -0.00002 0.00000 -0.00007 -0.00007 1.88171 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87371 -0.00001 0.00000 -0.00003 -0.00003 1.87367 A31 1.90984 0.00001 0.00000 0.00003 0.00003 1.90987 A32 1.95972 -0.00002 0.00000 -0.00007 -0.00007 1.95965 A33 1.96176 0.00003 0.00000 0.00015 0.00015 1.96191 A34 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A35 1.87480 -0.00002 0.00000 -0.00007 -0.00007 1.87473 A36 1.87945 -0.00001 0.00000 -0.00004 -0.00004 1.87941 A37 2.10151 0.00001 0.00000 0.00002 0.00002 2.10154 A38 2.13652 0.00000 0.00000 -0.00002 -0.00002 2.13650 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09397 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09773 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12200 A53 2.09036 0.00000 0.00000 -0.00001 -0.00001 2.09036 A54 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A55 1.94469 0.00010 0.00000 0.00045 0.00045 1.94514 A56 1.94440 0.00008 0.00000 0.00034 0.00034 1.94474 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85798 A59 1.88415 -0.00001 0.00000 -0.00006 -0.00006 1.88409 A60 1.88270 0.00000 0.00000 -0.00002 -0.00002 1.88268 D1 3.12137 -0.00036 0.00000 -0.00016 -0.00016 3.12120 D2 -0.02667 0.00037 0.00000 0.00018 0.00018 -0.02648 D3 0.01418 -0.00038 0.00000 -0.00025 -0.00025 0.01393 D4 -3.13385 0.00035 0.00000 0.00010 0.00010 -3.13376 D5 2.15921 -0.00008 0.00000 -0.00035 -0.00035 2.15886 D6 -2.05141 -0.00005 0.00000 -0.00023 -0.00023 -2.05163 D7 0.05287 -0.00007 0.00000 -0.00030 -0.00030 0.05257 D8 -1.01546 -0.00005 0.00000 -0.00021 -0.00021 -1.01567 D9 1.05711 -0.00002 0.00000 -0.00009 -0.00009 1.05702 D10 -3.12180 -0.00004 0.00000 -0.00016 -0.00016 -3.12196 D11 -1.39626 0.00127 0.00000 0.00000 0.00000 -1.39626 D12 2.87848 0.00062 0.00000 -0.00015 -0.00015 2.87834 D13 0.69294 0.00064 0.00000 -0.00003 -0.00003 0.69291 D14 1.75165 0.00055 0.00000 -0.00035 -0.00035 1.75130 D15 -0.25679 -0.00009 0.00000 -0.00050 -0.00050 -0.25729 D16 -2.44233 -0.00007 0.00000 -0.00038 -0.00038 -2.44272 D17 0.96883 0.00008 0.00000 -0.00021 -0.00021 0.96861 D18 3.06558 0.00009 0.00000 -0.00017 -0.00017 3.06541 D19 -1.11002 0.00010 0.00000 -0.00016 -0.00016 -1.11018 D20 -1.06367 -0.00023 0.00000 -0.00017 -0.00017 -1.06384 D21 1.03308 -0.00022 0.00000 -0.00013 -0.00013 1.03295 D22 3.14066 -0.00022 0.00000 -0.00011 -0.00011 3.14055 D23 -3.05960 0.00009 0.00000 0.00013 0.00013 -3.05947 D24 -0.96285 0.00010 0.00000 0.00017 0.00017 -0.96268 D25 1.14474 0.00010 0.00000 0.00019 0.00019 1.14492 D26 1.05051 0.00014 0.00000 -0.00008 -0.00008 1.05043 D27 -1.08871 0.00012 0.00000 -0.00017 -0.00017 -1.08887 D28 -3.14136 0.00014 0.00000 -0.00007 -0.00007 -3.14143 D29 -3.12542 -0.00027 0.00000 -0.00018 -0.00018 -3.12560 D30 1.01855 -0.00029 0.00000 -0.00027 -0.00027 1.01829 D31 -1.03410 -0.00027 0.00000 -0.00017 -0.00017 -1.03427 D32 -1.13192 -0.00002 0.00000 -0.00037 -0.00037 -1.13229 D33 3.01205 -0.00003 0.00000 -0.00045 -0.00045 3.01159 D34 0.95940 -0.00001 0.00000 -0.00036 -0.00036 0.95904 D35 -3.06585 -0.00011 0.00000 -0.00049 -0.00049 -3.06634 D36 -0.98157 -0.00011 0.00000 -0.00047 -0.00047 -0.98204 D37 1.10604 -0.00011 0.00000 -0.00047 -0.00047 1.10558 D38 -0.88555 -0.00008 0.00000 -0.00034 -0.00034 -0.88589 D39 1.19874 -0.00007 0.00000 -0.00032 -0.00032 1.19841 D40 -2.99684 -0.00007 0.00000 -0.00032 -0.00032 -2.99715 D41 1.15794 -0.00011 0.00000 -0.00048 -0.00048 1.15745 D42 -3.04097 -0.00010 0.00000 -0.00046 -0.00046 -3.04143 D43 -0.95335 -0.00010 0.00000 -0.00046 -0.00046 -0.95381 D44 -2.92378 0.00007 0.00000 0.00030 0.00030 -2.92347 D45 -0.84429 0.00006 0.00000 0.00027 0.00027 -0.84403 D46 1.27804 0.00006 0.00000 0.00027 0.00027 1.27831 D47 1.21440 0.00004 0.00000 0.00019 0.00019 1.21458 D48 -2.98930 0.00003 0.00000 0.00015 0.00015 -2.98915 D49 -0.86697 0.00004 0.00000 0.00016 0.00016 -0.86681 D50 -0.86653 0.00006 0.00000 0.00026 0.00026 -0.86628 D51 1.21295 0.00005 0.00000 0.00022 0.00022 1.21317 D52 -2.94790 0.00005 0.00000 0.00022 0.00022 -2.94768 D53 1.25155 -0.00003 0.00000 -0.00015 -0.00015 1.25140 D54 -1.88029 -0.00012 0.00000 -0.00054 -0.00054 -1.88083 D55 -2.94417 -0.00003 0.00000 -0.00012 -0.00012 -2.94428 D56 0.20717 -0.00011 0.00000 -0.00050 -0.00050 0.20667 D57 -0.87396 -0.00004 0.00000 -0.00020 -0.00020 -0.87416 D58 2.27738 -0.00013 0.00000 -0.00059 -0.00059 2.27679 D59 -3.12972 -0.00008 0.00000 -0.00034 -0.00034 -3.13006 D60 0.01495 -0.00008 0.00000 -0.00034 -0.00034 0.01461 D61 0.00263 0.00001 0.00000 0.00003 0.00003 0.00266 D62 -3.13589 0.00001 0.00000 0.00003 0.00003 -3.13586 D63 3.13162 0.00008 0.00000 0.00036 0.00036 3.13197 D64 -0.01488 0.00009 0.00000 0.00039 0.00039 -0.01449 D65 -0.00053 0.00000 0.00000 -0.00002 -0.00002 -0.00055 D66 3.13616 0.00000 0.00000 0.00001 0.00001 3.13617 D67 -0.00227 -0.00001 0.00000 -0.00003 -0.00003 -0.00230 D68 -3.14136 -0.00001 0.00000 -0.00003 -0.00003 -3.14139 D69 3.13629 -0.00001 0.00000 -0.00003 -0.00003 3.13626 D70 -0.00280 -0.00001 0.00000 -0.00004 -0.00004 -0.00283 D71 -0.00027 0.00001 0.00000 0.00002 0.00002 -0.00024 D72 -3.14026 0.00001 0.00000 0.00003 0.00003 -3.14023 D73 3.13882 0.00001 0.00000 0.00003 0.00003 3.13885 D74 -0.00117 0.00001 0.00000 0.00003 0.00003 -0.00114 D75 0.00233 0.00000 0.00000 -0.00002 -0.00002 0.00231 D76 -3.13830 0.00000 0.00000 -0.00002 -0.00002 -3.13832 D77 -3.14087 0.00000 0.00000 -0.00002 -0.00002 -3.14089 D78 0.00168 0.00000 0.00000 -0.00002 -0.00002 0.00166 D79 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00191 D80 -3.13867 0.00000 0.00000 -0.00001 -0.00001 -3.13869 D81 3.13870 0.00000 0.00000 0.00002 0.00002 3.13872 D82 0.00196 0.00000 0.00000 -0.00001 -0.00001 0.00194 Item Value Threshold Converged? Maximum Force 0.011276 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.029474 0.001800 NO RMS Displacement 0.008510 0.001200 NO Predicted change in Energy=-4.024118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355490 0.691221 0.305383 2 6 0 0.447851 -0.185516 0.955029 3 6 0 1.521764 0.087854 1.995230 4 1 0 2.434338 0.417283 1.469800 5 6 0 1.893071 -1.234821 2.709762 6 1 0 2.198455 -1.997562 1.981469 7 1 0 2.718555 -1.099668 3.415356 8 1 0 1.039677 -1.642543 3.265940 9 14 0 1.133936 1.445516 3.304844 10 6 0 -0.408346 0.966317 4.291567 11 1 0 -0.694623 1.759168 4.992498 12 1 0 -1.251552 0.799352 3.611615 13 1 0 -0.266931 0.045736 4.869144 14 6 0 0.884273 3.169555 2.549124 15 1 0 0.890967 3.922039 3.346974 16 1 0 1.680709 3.433307 1.843213 17 1 0 -0.071074 3.259753 2.021577 18 6 0 2.639274 1.563852 4.455960 19 6 0 3.843890 2.132676 3.998241 20 6 0 4.969873 2.220282 4.817631 21 6 0 4.918495 1.739620 6.127668 22 6 0 3.736991 1.173977 6.607894 23 6 0 2.615529 1.088281 5.779538 24 1 0 1.705538 0.645652 6.178026 25 1 0 3.687215 0.799960 7.627670 26 1 0 5.793273 1.807251 6.769495 27 1 0 5.885810 2.664960 4.436010 28 1 0 3.909230 2.519561 2.982568 29 6 0 -1.374666 0.305186 -0.731646 30 1 0 -2.378235 0.660763 -0.460518 31 1 0 -1.140656 0.749258 -1.709300 32 1 0 -1.424657 -0.781788 -0.859434 33 1 0 -0.264691 1.759290 0.499409 34 1 0 0.316081 -1.245142 0.713671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596867 1.519880 0.000000 4 H 3.035465 2.138804 1.103355 0.000000 5 C 3.814014 2.503755 1.548513 2.135397 0.000000 6 H 4.069577 2.720607 2.192501 2.479702 1.097927 7 H 4.725354 3.470588 2.204377 2.483366 1.094328 8 H 4.019682 2.795263 2.200315 3.068237 1.097202 9 Si 3.432801 2.941532 1.925811 2.472993 2.848616 10 C 3.996016 3.632118 3.125730 4.042853 3.555789 11 H 4.819188 4.624738 4.085251 4.899026 4.568480 12 H 3.427214 3.303844 3.287888 4.280086 3.852252 13 H 4.610034 3.985560 3.385349 4.357802 3.311852 14 C 3.565604 3.740068 3.195321 3.338060 4.521284 15 H 4.609026 4.773862 4.114133 4.264867 5.291829 16 H 3.745673 3.924880 3.352675 3.131101 4.752622 17 H 3.102188 3.643719 3.549474 3.828993 4.953045 18 C 5.192050 4.485436 3.079381 3.205272 3.382099 19 C 5.774928 5.115489 3.685868 3.364881 4.099501 20 C 7.145481 6.415313 4.939904 4.570308 5.084049 21 C 7.925469 7.102746 5.598496 5.441998 5.448171 22 C 7.530146 6.679936 5.231020 5.354391 4.939411 23 C 6.241073 5.440338 4.064255 4.365422 3.916921 24 H 6.223974 5.436204 4.223825 4.769769 3.949709 25 H 8.364878 7.482565 6.076237 6.295673 5.616503 26 H 8.990972 8.145715 6.632928 6.426603 6.399001 27 H 7.740255 7.057891 5.625280 5.075737 5.842104 28 H 5.357050 4.838336 3.547961 2.980494 4.270211 29 C 1.504384 2.531251 3.984017 4.400846 4.989290 30 H 2.163106 3.272113 4.644234 5.190979 5.646943 31 H 2.163053 3.239723 4.609715 4.795567 5.715608 32 H 2.160942 2.674715 4.193659 4.664219 4.894049 33 H 1.089340 2.120748 2.867507 3.166606 4.301894 34 H 2.089787 1.094726 2.207474 2.796855 2.543891 6 7 8 9 10 6 H 0.000000 7 H 1.769958 0.000000 8 H 1.765975 1.770782 0.000000 9 Si 3.839181 3.000198 3.089742 0.000000 10 C 4.573461 3.848837 3.155128 1.892588 0.000000 11 H 5.616868 4.723357 4.190517 2.508024 1.096299 12 H 4.731031 4.405286 3.366314 2.490420 1.095997 13 H 4.311828 3.512631 2.669789 2.523658 1.095930 14 C 5.361754 4.726649 4.867675 1.898883 3.092124 15 H 6.214162 5.344370 5.567158 2.488770 3.364040 16 H 5.457244 4.908831 5.310304 2.527180 4.055198 17 H 5.726406 5.359963 5.178292 2.527900 3.244450 18 C 4.359024 2.860678 3.775688 1.898713 3.109994 19 C 4.881976 3.471913 4.759427 2.880423 4.419043 20 C 5.789195 4.249338 5.724998 4.195616 5.547469 21 C 6.209356 4.500880 5.888441 4.730509 5.687222 22 C 5.816318 4.049564 5.135849 4.214234 4.753137 23 C 4.911385 3.222901 4.032230 2.906346 3.372351 24 H 4.984038 3.421212 3.762905 3.036723 2.851326 25 H 6.474729 4.721279 5.656851 5.061897 5.284967 26 H 7.093977 5.399474 6.839054 5.817567 6.731076 27 H 6.431210 5.024505 6.588523 5.034568 6.520939 28 H 4.932884 3.834557 5.063372 2.993274 4.771531 29 C 5.042900 5.993805 5.059980 4.887401 5.157862 30 H 5.828900 6.640691 5.556422 5.208563 5.153265 31 H 5.684756 6.676386 5.935282 5.549791 6.049281 32 H 4.761909 5.961634 4.881859 5.371080 5.533676 33 H 4.730489 5.057286 4.574662 3.150409 3.876842 34 H 2.390979 3.618308 2.682461 3.823965 4.268101 11 12 13 14 15 11 H 0.000000 12 H 1.771512 0.000000 13 H 1.770307 1.766011 0.000000 14 C 3.232983 3.362812 4.057834 0.000000 15 H 3.146404 3.796261 4.322437 1.096741 0.000000 16 H 4.285201 4.320084 4.942186 1.096443 1.767442 17 H 3.386287 3.158373 4.298477 1.095048 1.766585 18 C 3.382439 4.054122 3.304758 3.048661 3.138069 19 C 4.661132 5.281171 4.691763 3.454619 3.513649 20 C 5.685923 6.494586 5.670575 4.768581 4.657927 21 C 5.726786 6.729346 5.598372 5.579035 5.358750 22 C 4.753015 5.831260 4.508611 5.347330 5.126919 23 C 3.467942 4.442711 3.197545 4.214798 4.113596 24 H 2.899339 3.918478 2.442071 4.495942 4.406029 25 H 5.202376 6.365541 4.879917 6.266027 5.990888 26 H 6.727022 7.785733 6.590930 6.615564 6.341813 27 H 6.665750 7.423076 6.701057 5.369387 5.264476 28 H 5.080697 5.476175 5.207620 3.124217 3.348082 29 C 5.944943 4.373017 5.715176 4.906208 5.903377 30 H 5.811749 4.227397 5.765514 5.098621 5.985030 31 H 6.792125 5.322306 6.673400 5.300222 6.305547 32 H 6.421411 4.745551 5.902689 5.706360 6.721754 33 H 4.513612 3.403117 4.693704 2.740492 3.757879 34 H 5.325013 3.877565 4.390242 4.814695 5.827910 16 17 18 19 20 16 H 0.000000 17 H 1.769373 0.000000 18 C 3.352634 4.018493 0.000000 19 C 3.318906 4.528184 1.408604 0.000000 20 C 4.597520 5.857437 2.448141 1.395318 0.000000 21 C 5.631020 6.638267 2.832022 2.417380 1.396379 22 C 5.659952 6.315546 2.446999 2.782233 2.412425 23 C 4.676291 5.104449 1.406624 2.402634 2.783815 24 H 5.153857 5.221680 2.163438 3.396358 3.871177 25 H 6.664873 7.183564 3.426581 3.869552 3.399830 26 H 6.620083 7.683948 3.919107 3.403799 2.158323 27 H 4.999582 6.455055 3.428240 2.155088 1.087342 28 H 2.664464 4.161035 2.167268 1.088825 2.140557 29 C 5.074481 4.243708 6.678863 7.276323 8.643798 30 H 5.428554 4.270659 7.082564 7.794991 9.180721 31 H 5.271106 4.622340 7.277489 7.702958 9.061086 32 H 5.891912 5.144557 7.090202 7.736194 9.062643 33 H 2.897019 2.146129 4.911771 5.409406 6.801485 34 H 5.002595 4.706866 5.224213 5.885872 7.106999 21 22 23 24 25 21 C 0.000000 22 C 1.395177 0.000000 23 C 2.418489 1.396852 0.000000 24 H 3.394464 2.142595 1.087564 0.000000 25 H 2.156158 1.087341 2.155744 2.460146 0.000000 26 H 1.087085 2.157649 3.405142 4.290539 2.487284 27 H 2.157234 3.399637 3.871140 4.958517 4.301016 28 H 3.393903 3.870820 3.397833 4.310306 4.958154 29 C 9.418687 8.986250 7.676615 7.572790 9.784968 30 H 9.889913 9.360653 8.003671 7.794081 10.110778 31 H 9.955510 9.651297 8.384900 8.385789 10.511418 32 H 9.767941 9.285936 7.993510 7.833362 10.033150 33 H 7.651346 7.325956 6.051915 6.112993 8.206703 34 H 7.707294 7.231641 6.032855 5.946837 7.959295 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289268 2.457743 0.000000 29 C 10.483448 9.218878 6.827767 0.000000 30 H 10.970919 9.812605 7.405551 1.098679 0.000000 31 H 11.004030 9.529216 7.116807 1.098985 1.760366 32 H 10.816756 9.662542 7.355966 1.095601 1.774655 33 H 8.718670 7.358377 4.915862 2.204985 2.568129 34 H 8.717210 7.756712 5.677288 2.711288 3.502931 31 32 33 34 31 H 0.000000 32 H 1.773988 0.000000 33 H 2.581835 3.106293 0.000000 34 H 3.459841 2.391552 3.067542 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2610740 0.3022389 0.2980772 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5544881437 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000800 0.000194 0.000753 Rot= 1.000000 -0.000054 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936930113 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011326930 -0.011118888 0.007051676 2 6 -0.012211365 0.011448657 -0.006199581 3 6 0.000689697 -0.001643237 -0.001318939 4 1 -0.000521443 0.001637990 0.000059932 5 6 -0.000099474 -0.000045563 -0.000090063 6 1 -0.000005237 -0.000025389 -0.000009602 7 1 -0.000000128 0.000051092 -0.000055744 8 1 0.000022256 0.000025724 0.000003853 9 14 -0.000210031 0.000219517 -0.000037502 10 6 -0.000036607 -0.000035958 -0.000072282 11 1 0.000098674 -0.000062170 0.000112497 12 1 0.000000365 0.000134460 -0.000002540 13 1 -0.000046188 -0.000086703 -0.000102687 14 6 0.000011286 -0.000036261 -0.000038132 15 1 0.000081365 -0.000003656 -0.000005293 16 1 -0.000036061 -0.000027593 -0.000055596 17 1 -0.000037314 -0.000014849 0.000050967 18 6 0.000055104 -0.000248438 -0.000051171 19 6 0.000007048 -0.000005299 -0.000004735 20 6 -0.000008264 0.000032358 0.000009396 21 6 0.000002910 0.000002769 0.000003875 22 6 -0.000010687 0.000020911 0.000014639 23 6 -0.000080826 0.000203934 0.000083763 24 1 0.000014312 -0.000049221 -0.000017762 25 1 -0.000000458 -0.000006929 -0.000001067 26 1 -0.000005343 0.000010024 0.000005614 27 1 0.000002453 -0.000011120 -0.000001571 28 1 0.000008312 -0.000024177 -0.000008653 29 6 0.000805351 -0.000568237 0.000742660 30 1 0.000023963 -0.000008093 0.000135373 31 1 0.000070752 0.000083058 0.000017349 32 1 -0.000010760 0.000002017 -0.000089558 33 1 0.000464479 -0.000577607 0.000300088 34 1 -0.000365073 0.000726876 -0.000429201 ------------------------------------------------------------------- Cartesian Forces: Max 0.012211365 RMS 0.002488291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019317538 RMS 0.001476808 Search for a local minimum. Step number 62 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845534 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01932 0.00000 -0.05000 -0.05000 2.51061 R2 2.84287 -0.00103 0.00000 -0.00267 -0.00267 2.84021 R3 2.05855 -0.00048 0.00000 -0.00123 -0.00123 2.05732 R4 2.87216 -0.00111 0.00000 -0.00288 -0.00288 2.86927 R5 2.06873 -0.00056 0.00000 -0.00146 -0.00146 2.06727 R6 2.08504 0.00003 0.00000 0.00007 0.00007 2.08511 R7 2.92627 -0.00009 0.00000 -0.00024 -0.00024 2.92603 R8 3.63925 -0.00004 0.00000 -0.00011 -0.00011 3.63914 R9 2.07478 0.00002 0.00000 0.00006 0.00006 2.07484 R10 2.06798 -0.00003 0.00000 -0.00008 -0.00008 2.06790 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57647 -0.00004 0.00000 -0.00009 -0.00009 3.57638 R13 3.58837 -0.00006 0.00000 -0.00015 -0.00015 3.58822 R14 3.58805 0.00000 0.00000 0.00001 0.00001 3.58806 R15 2.07170 0.00000 0.00000 0.00001 0.00001 2.07171 R16 2.07113 -0.00002 0.00000 -0.00005 -0.00005 2.07108 R17 2.07101 0.00001 0.00000 0.00003 0.00003 2.07104 R18 2.07254 -0.00001 0.00000 -0.00002 -0.00002 2.07252 R19 2.07198 0.00000 0.00000 0.00001 0.00001 2.07199 R20 2.06934 0.00001 0.00000 0.00002 0.00002 2.06936 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65813 0.00001 0.00000 0.00003 0.00003 2.65816 R23 2.63677 0.00000 0.00000 0.00000 0.00000 2.63677 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63877 0.00000 0.00000 0.00001 0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 0.00001 0.00000 0.00002 0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00001 0.00000 0.00001 0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07620 0.00001 0.00000 0.00003 0.00003 2.07623 R33 2.07678 0.00003 0.00000 0.00008 0.00008 2.07686 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17258 -0.00082 0.00000 -0.00212 -0.00212 2.17045 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01623 0.00107 0.00000 0.00277 0.00277 2.01899 A4 2.25319 -0.00047 0.00000 -0.00123 -0.00123 2.25197 A5 2.03669 -0.00050 0.00000 -0.00130 -0.00130 2.03539 A6 1.99329 0.00098 0.00000 0.00253 0.00253 1.99582 A7 1.88829 0.00007 0.00000 0.00015 0.00015 1.88844 A8 1.90879 0.00007 0.00000 -0.00023 -0.00023 1.90856 A9 2.03747 -0.00027 0.00000 -0.00033 -0.00033 2.03714 A10 1.85089 0.00045 0.00000 0.00002 0.00002 1.85091 A11 1.85450 -0.00046 0.00000 -0.00015 -0.00015 1.85435 A12 1.91417 0.00020 0.00000 0.00057 0.00057 1.91474 A13 1.93265 0.00003 0.00000 0.00009 0.00009 1.93273 A14 1.95293 -0.00009 0.00000 -0.00025 -0.00025 1.95269 A15 1.94422 0.00001 0.00000 0.00001 0.00001 1.94424 A16 1.87936 0.00002 0.00000 0.00006 0.00006 1.87942 A17 1.86966 0.00000 0.00000 -0.00001 -0.00001 1.86965 A18 1.88154 0.00004 0.00000 0.00010 0.00010 1.88164 A19 1.91787 0.00003 0.00000 0.00007 0.00007 1.91795 A20 1.97785 -0.00007 0.00000 -0.00018 -0.00018 1.97767 A21 1.87188 0.00001 0.00000 0.00003 0.00003 1.87191 A22 1.90735 0.00003 0.00000 0.00009 0.00009 1.90744 A23 1.92386 -0.00002 0.00000 -0.00006 -0.00006 1.92380 A24 1.86391 0.00002 0.00000 0.00004 0.00004 1.86395 A25 1.94230 -0.00001 0.00000 -0.00002 -0.00002 1.94229 A26 1.91992 -0.00004 0.00000 -0.00010 -0.00010 1.91981 A27 1.96308 0.00001 0.00000 0.00002 0.00002 1.96311 A28 1.88171 0.00003 0.00000 0.00008 0.00008 1.88179 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87367 0.00001 0.00000 0.00004 0.00004 1.87371 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90986 A32 1.95965 0.00001 0.00000 0.00002 0.00002 1.95967 A33 1.96191 -0.00005 0.00000 -0.00012 -0.00012 1.96179 A34 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A35 1.87473 0.00003 0.00000 0.00008 0.00008 1.87481 A36 1.87941 0.00001 0.00000 0.00003 0.00003 1.87944 A37 2.10154 0.00000 0.00000 -0.00001 -0.00001 2.10153 A38 2.13650 0.00000 0.00000 0.00000 0.00000 2.13651 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09199 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09397 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09773 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12200 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A54 2.07082 0.00000 0.00000 0.00001 0.00001 2.07083 A55 1.94514 -0.00017 0.00000 -0.00045 -0.00045 1.94469 A56 1.94474 -0.00013 0.00000 -0.00035 -0.00035 1.94439 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85798 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88409 0.00002 0.00000 0.00005 0.00005 1.88415 A60 1.88268 0.00001 0.00000 0.00002 0.00002 1.88270 D1 3.12120 -0.00033 0.00000 -0.00002 -0.00002 3.12119 D2 -0.02648 0.00035 0.00000 0.00007 0.00007 -0.02641 D3 0.01393 -0.00035 0.00000 -0.00007 -0.00007 0.01385 D4 -3.13376 0.00033 0.00000 0.00001 0.00001 -3.13375 D5 2.15886 -0.00003 0.00000 -0.00007 -0.00007 2.15879 D6 -2.05163 -0.00008 0.00000 -0.00020 -0.00020 -2.05183 D7 0.05257 -0.00005 0.00000 -0.00012 -0.00012 0.05245 D8 -1.01567 -0.00003 0.00000 -0.00007 -0.00007 -1.01575 D9 1.05702 -0.00008 0.00000 -0.00020 -0.00020 1.05682 D10 -3.12196 -0.00005 0.00000 -0.00012 -0.00012 -3.12208 D11 -1.39626 0.00126 0.00000 0.00000 0.00000 -1.39626 D12 2.87834 0.00066 0.00000 0.00001 0.00001 2.87835 D13 0.69291 0.00053 0.00000 -0.00030 -0.00030 0.69261 D14 1.75130 0.00060 0.00000 -0.00007 -0.00007 1.75123 D15 -0.25729 0.00000 0.00000 -0.00006 -0.00006 -0.25734 D16 -2.44272 -0.00013 0.00000 -0.00037 -0.00037 -2.44309 D17 0.96861 0.00016 0.00000 0.00007 0.00007 0.96868 D18 3.06541 0.00015 0.00000 0.00005 0.00005 3.06545 D19 -1.11018 0.00014 0.00000 0.00001 0.00001 -1.11017 D20 -1.06384 -0.00019 0.00000 0.00000 0.00000 -1.06384 D21 1.03295 -0.00020 0.00000 -0.00003 -0.00003 1.03293 D22 3.14055 -0.00021 0.00000 -0.00006 -0.00006 3.14049 D23 -3.05947 0.00002 0.00000 -0.00010 -0.00010 -3.05958 D24 -0.96268 0.00001 0.00000 -0.00013 -0.00013 -0.96281 D25 1.14492 0.00000 0.00000 -0.00016 -0.00016 1.14476 D26 1.05043 0.00013 0.00000 -0.00006 -0.00006 1.05036 D27 -1.08887 0.00012 0.00000 -0.00011 -0.00011 -1.08898 D28 -3.14143 0.00013 0.00000 -0.00008 -0.00008 -3.14151 D29 -3.12560 -0.00030 0.00000 -0.00020 -0.00020 -3.12580 D30 1.01829 -0.00032 0.00000 -0.00024 -0.00024 1.01804 D31 -1.03427 -0.00031 0.00000 -0.00021 -0.00021 -1.03448 D32 -1.13229 0.00008 0.00000 0.00002 0.00002 -1.13227 D33 3.01159 0.00006 0.00000 -0.00002 -0.00002 3.01157 D34 0.95904 0.00007 0.00000 0.00001 0.00001 0.95904 D35 -3.06634 -0.00007 0.00000 -0.00019 -0.00019 -3.06654 D36 -0.98204 -0.00007 0.00000 -0.00018 -0.00018 -0.98222 D37 1.10558 -0.00007 0.00000 -0.00019 -0.00019 1.10539 D38 -0.88589 -0.00012 0.00000 -0.00031 -0.00031 -0.88620 D39 1.19841 -0.00011 0.00000 -0.00029 -0.00029 1.19812 D40 -2.99715 -0.00012 0.00000 -0.00030 -0.00030 -2.99746 D41 1.15745 -0.00009 0.00000 -0.00024 -0.00024 1.15721 D42 -3.04143 -0.00009 0.00000 -0.00022 -0.00022 -3.04166 D43 -0.95381 -0.00009 0.00000 -0.00023 -0.00023 -0.95405 D44 -2.92347 0.00006 0.00000 0.00014 0.00014 -2.92333 D45 -0.84403 0.00006 0.00000 0.00015 0.00015 -0.84387 D46 1.27831 0.00005 0.00000 0.00012 0.00012 1.27844 D47 1.21458 0.00004 0.00000 0.00011 0.00011 1.21469 D48 -2.98915 0.00005 0.00000 0.00012 0.00012 -2.98903 D49 -0.86681 0.00003 0.00000 0.00009 0.00009 -0.86672 D50 -0.86628 0.00004 0.00000 0.00011 0.00011 -0.86617 D51 1.21317 0.00005 0.00000 0.00012 0.00012 1.21329 D52 -2.94768 0.00003 0.00000 0.00009 0.00009 -2.94759 D53 1.25140 -0.00007 0.00000 -0.00018 -0.00018 1.25122 D54 -1.88083 -0.00015 0.00000 -0.00039 -0.00039 -1.88123 D55 -2.94428 -0.00004 0.00000 -0.00011 -0.00011 -2.94439 D56 0.20667 -0.00013 0.00000 -0.00032 -0.00032 0.20634 D57 -0.87416 0.00000 0.00000 -0.00001 -0.00001 -0.87417 D58 2.27679 -0.00009 0.00000 -0.00022 -0.00022 2.27657 D59 -3.13006 -0.00007 0.00000 -0.00019 -0.00019 -3.13025 D60 0.01461 -0.00007 0.00000 -0.00019 -0.00019 0.01442 D61 0.00266 0.00000 0.00000 0.00001 0.00001 0.00267 D62 -3.13586 0.00001 0.00000 0.00002 0.00002 -3.13585 D63 3.13197 0.00008 0.00000 0.00020 0.00020 3.13217 D64 -0.01449 0.00008 0.00000 0.00022 0.00022 -0.01427 D65 -0.00055 0.00000 0.00000 -0.00001 -0.00001 -0.00056 D66 3.13617 0.00000 0.00000 0.00001 0.00001 3.13618 D67 -0.00230 -0.00001 0.00000 -0.00001 -0.00001 -0.00231 D68 -3.14139 -0.00001 0.00000 -0.00002 -0.00002 -3.14141 D69 3.13626 -0.00001 0.00000 -0.00002 -0.00002 3.13624 D70 -0.00283 -0.00001 0.00000 -0.00002 -0.00002 -0.00285 D71 -0.00024 0.00001 0.00000 0.00001 0.00001 -0.00023 D72 -3.14023 0.00001 0.00000 0.00001 0.00001 -3.14022 D73 3.13885 0.00001 0.00000 0.00002 0.00002 3.13886 D74 -0.00114 0.00001 0.00000 0.00002 0.00002 -0.00112 D75 0.00231 0.00000 0.00000 -0.00001 -0.00001 0.00230 D76 -3.13832 0.00000 0.00000 -0.00001 -0.00001 -3.13833 D77 -3.14089 0.00000 0.00000 -0.00001 -0.00001 -3.14090 D78 0.00166 0.00000 0.00000 -0.00001 -0.00001 0.00165 D79 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00191 D80 -3.13869 0.00000 0.00000 -0.00001 -0.00001 -3.13870 D81 3.13872 0.00000 0.00000 0.00001 0.00001 3.13873 D82 0.00194 0.00000 0.00000 -0.00001 -0.00001 0.00194 Item Value Threshold Converged? Maximum Force 0.019318 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.029724 0.001800 NO RMS Displacement 0.008450 0.001200 NO Predicted change in Energy=-1.690472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343003 0.683273 0.318246 2 6 0 0.443904 -0.179025 0.952503 3 6 0 1.517642 0.091828 1.991312 4 1 0 2.430142 0.421563 1.465866 5 6 0 1.888434 -1.232242 2.703251 6 1 0 2.192857 -1.994009 1.973493 7 1 0 2.714446 -1.098647 3.408459 8 1 0 1.035148 -1.640307 3.259282 9 14 0 1.131205 1.448101 3.302689 10 6 0 -0.410947 0.968812 4.289475 11 1 0 -0.696255 1.760966 4.991596 12 1 0 -1.254513 0.803432 3.609626 13 1 0 -0.270007 0.047342 4.865778 14 6 0 0.882492 3.173036 2.548897 15 1 0 0.890110 3.924679 3.347517 16 1 0 1.678794 3.436940 1.842880 17 1 0 -0.073055 3.264361 2.021888 18 6 0 2.637034 1.564101 4.453411 19 6 0 3.841918 2.132528 3.995868 20 6 0 4.968186 2.218640 4.815029 21 6 0 4.916836 1.736848 6.124660 22 6 0 3.735075 1.171567 6.604710 23 6 0 2.613321 1.087364 5.776585 24 1 0 1.703143 0.644985 6.174920 25 1 0 3.685329 0.796671 7.624165 26 1 0 5.791833 1.803327 6.766309 27 1 0 5.884322 2.663029 4.433551 28 1 0 3.907241 2.520285 2.980525 29 6 0 -1.361821 0.298513 -0.717562 30 1 0 -2.365090 0.653925 -0.445053 31 1 0 -1.128207 0.743853 -1.694781 32 1 0 -1.412072 -0.788299 -0.846738 33 1 0 -0.250056 1.749968 0.515139 34 1 0 0.309486 -1.236778 0.707917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571178 1.518354 0.000000 4 H 3.012616 2.137613 1.103393 0.000000 5 C 3.786391 2.502210 1.548388 2.135332 0.000000 6 H 4.042062 2.719454 2.192476 2.479714 1.097957 7 H 4.698154 3.468832 2.204060 2.483050 1.094287 8 H 3.993497 2.793949 2.200191 3.068169 1.097171 9 Si 3.415429 2.939949 1.925752 2.472840 2.849029 10 C 3.982061 3.630935 3.125718 4.042776 3.556389 11 H 4.808992 4.623613 4.085225 4.898891 4.569073 12 H 3.417378 3.303051 3.287881 4.279978 3.852739 13 H 4.592362 3.984299 3.385295 4.357780 3.312510 14 C 3.560416 3.738602 3.195021 3.337481 4.521308 15 H 4.604754 4.772376 4.113859 4.264285 5.292028 16 H 3.740970 3.923382 3.352279 3.130361 4.752415 17 H 3.104397 3.642490 3.549115 3.828401 4.952891 18 C 5.172627 4.483823 3.079376 3.205249 3.382750 19 C 5.756632 5.113888 3.685779 3.364733 4.099835 20 C 7.126509 6.413816 4.939935 4.570344 5.084591 21 C 7.905085 7.101331 5.598677 5.442241 5.449107 22 C 7.509247 6.678575 5.231280 5.354725 4.940625 23 C 6.220660 5.438923 4.064468 4.365678 3.918088 24 H 6.203935 5.434917 4.224094 4.770077 3.951051 25 H 8.343667 7.481303 6.076570 6.296098 5.617893 26 H 8.970410 8.144349 6.633140 6.426892 6.399973 27 H 7.722354 7.056424 5.625256 5.075695 5.842448 28 H 5.341060 4.836719 3.547694 2.980042 4.270120 29 C 1.502973 2.505554 3.958790 4.377383 4.960779 30 H 2.161556 3.246138 4.618163 5.167190 5.617999 31 H 2.161595 3.214241 4.583986 4.770262 5.687509 32 H 2.160005 2.655773 4.172814 4.644837 4.867530 33 H 1.088689 2.096158 2.837829 3.138790 4.272535 34 H 2.064990 1.093953 2.207247 2.796742 2.544495 6 7 8 9 10 6 H 0.000000 7 H 1.769988 0.000000 8 H 1.765970 1.770789 0.000000 9 Si 3.839530 3.000628 3.090206 0.000000 10 C 4.574044 3.849502 3.155945 1.892538 0.000000 11 H 5.617450 4.724044 4.191339 2.507968 1.096303 12 H 4.731487 4.405793 3.367068 2.490273 1.095969 13 H 4.312554 3.513407 2.670658 2.523642 1.095946 14 C 5.361577 4.726752 4.867877 1.898805 3.092120 15 H 6.214174 5.344691 5.567574 2.488689 3.364102 16 H 5.456787 4.908682 5.310265 2.527128 4.055182 17 H 5.726007 5.359905 5.178322 2.527745 3.244329 18 C 4.359751 2.861493 3.776269 1.898720 3.109893 19 C 4.882388 3.472281 4.759706 2.880434 4.418971 20 C 5.789921 4.249961 5.725435 4.195631 5.547374 21 C 6.210599 4.502033 5.889233 4.730528 5.687096 22 C 5.817859 4.051120 5.136938 4.214256 4.752991 23 C 4.912754 3.224421 4.033315 2.906365 3.372202 24 H 4.985589 3.422907 3.764269 3.036745 2.851165 25 H 6.476531 4.723030 5.658137 5.061923 5.284815 26 H 7.095314 5.400641 6.839876 5.817586 6.730944 27 H 6.431703 5.024851 6.588786 5.034582 6.520855 28 H 4.932756 3.834391 5.063314 2.993283 4.771496 29 C 5.013299 5.965909 5.031876 4.868178 5.140417 30 H 5.799638 6.612319 5.526954 5.186557 5.131626 31 H 5.655227 6.648598 5.908220 5.529522 6.031284 32 H 4.733176 5.935586 4.855328 5.356071 5.519998 33 H 4.702339 5.027344 4.547091 3.125611 3.857681 34 H 2.392105 3.618818 2.683074 3.823172 4.267460 11 12 13 14 15 11 H 0.000000 12 H 1.771542 0.000000 13 H 1.770317 1.766024 0.000000 14 C 3.233135 3.362582 4.057851 0.000000 15 H 3.146617 3.796088 4.322583 1.096731 0.000000 16 H 4.285342 4.319843 4.942177 1.096449 1.767440 17 H 3.386405 3.157994 4.298338 1.095057 1.766635 18 C 3.382191 4.053977 3.304768 3.048650 3.138005 19 C 4.660960 5.281031 4.691766 3.454647 3.513593 20 C 5.685643 6.494443 5.670606 4.768556 4.657775 21 C 5.726361 6.729206 5.598442 5.578947 5.358512 22 C 4.752496 5.831127 4.508708 5.347218 5.126672 23 C 3.467455 4.442574 3.197623 4.214709 4.113415 24 H 2.898755 3.918362 2.442201 4.495838 4.405862 25 H 5.201785 6.365422 4.880048 6.265888 5.990609 26 H 6.726567 7.785591 6.591009 6.615460 6.341543 27 H 6.665518 7.422932 6.701075 5.369389 5.264351 28 H 5.080664 5.476044 5.207593 3.124339 3.348147 29 C 5.930955 4.357869 5.694632 4.895873 5.894501 30 H 5.793764 4.206681 5.741276 5.084923 5.973085 31 H 6.777074 5.306245 6.653012 5.287025 6.294126 32 H 6.410717 4.734725 5.885190 5.699784 6.715950 33 H 4.498653 3.388321 4.671980 2.728362 3.748561 34 H 5.324273 3.876657 4.390056 4.812900 5.826256 16 17 18 19 20 16 H 0.000000 17 H 1.769408 0.000000 18 C 3.352704 4.018429 0.000000 19 C 3.319029 4.528208 1.408616 0.000000 20 C 4.597611 5.857413 2.448154 1.395320 0.000000 21 C 5.631063 6.638151 2.832033 2.417388 1.396386 22 C 5.659968 6.315371 2.447012 2.782250 2.412443 23 C 4.676311 5.104281 1.406638 2.402659 2.783840 24 H 5.153851 5.221464 2.163451 3.396382 3.871202 25 H 6.664867 7.183346 3.426595 3.869570 3.399848 26 H 6.620116 7.683819 3.919118 3.403805 2.158327 27 H 4.999698 6.455081 3.428253 2.155090 1.087342 28 H 2.664670 4.161177 2.167281 1.088827 2.140561 29 C 5.064674 4.238131 6.658192 7.256648 8.623540 30 H 5.415977 4.260703 7.060072 7.773995 9.159352 31 H 5.258043 4.613017 7.256039 7.682060 9.039835 32 H 5.885588 5.142571 7.072526 7.719229 9.044611 33 H 2.886041 2.143597 4.886699 5.385730 6.777814 34 H 5.000679 4.704584 5.224091 5.885654 7.107163 21 22 23 24 25 21 C 0.000000 22 C 1.395188 0.000000 23 C 2.418506 1.396859 0.000000 24 H 3.394484 2.142606 1.087564 0.000000 25 H 2.156168 1.087341 2.155749 2.460159 0.000000 26 H 1.087085 2.157658 3.405158 4.290558 2.487295 27 H 2.157241 3.399655 3.871164 4.958541 4.301033 28 H 3.393912 3.870840 3.397859 4.310332 4.958174 29 C 9.397146 8.964165 7.654932 7.551182 9.762494 30 H 9.867132 9.336977 7.980052 7.770112 10.086636 31 H 9.933390 9.628915 8.362914 8.364120 10.488835 32 H 9.748428 9.265975 7.974353 7.814253 10.012584 33 H 7.626511 7.300596 6.026673 6.088440 8.181337 34 H 7.707868 7.232355 6.033298 5.947389 7.960259 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289275 2.457745 0.000000 29 C 10.461719 9.199538 6.809929 0.000000 30 H 10.948072 9.792348 7.386476 1.098693 0.000000 31 H 10.981780 9.508693 7.097178 1.099027 1.760621 32 H 10.796818 9.645232 7.340965 1.095615 1.774713 33 H 8.693930 7.336091 4.894347 2.205061 2.568394 34 H 8.717941 7.756780 5.676629 2.679996 3.472385 31 32 33 34 31 H 0.000000 32 H 1.774048 0.000000 33 H 2.582085 3.106089 0.000000 34 H 3.429697 2.362594 3.044816 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2618923 0.3031858 0.2990349 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6444302533 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000807 -0.000355 -0.000723 Rot= 1.000000 0.000066 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937154260 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004756659 0.006749343 -0.006065482 2 6 0.003890875 -0.006548725 0.006896650 3 6 0.001732252 -0.002061021 -0.000423291 4 1 -0.000532988 0.001567636 0.000084331 5 6 0.000127031 0.000070610 0.000078429 6 1 -0.000024842 0.000005559 0.000000142 7 1 0.000019688 -0.000033895 0.000009961 8 1 -0.000001320 0.000001373 0.000020599 9 14 0.000009349 0.000068750 0.000022793 10 6 -0.000027933 -0.000020135 -0.000054956 11 1 0.000078085 -0.000068236 0.000103064 12 1 -0.000058508 0.000135348 0.000019721 13 1 -0.000043654 -0.000078533 -0.000122518 14 6 -0.000014677 0.000008656 -0.000005442 15 1 0.000075387 0.000014734 -0.000008079 16 1 -0.000041865 -0.000034332 -0.000053218 17 1 -0.000028263 0.000045511 0.000064037 18 6 0.000046845 -0.000225029 -0.000034103 19 6 -0.000001864 -0.000006366 0.000003851 20 6 -0.000012782 0.000027018 0.000013533 21 6 -0.000005504 -0.000000119 0.000001983 22 6 -0.000007499 0.000022199 0.000005824 23 6 -0.000070360 0.000210798 0.000069761 24 1 0.000014084 -0.000048720 -0.000017035 25 1 0.000000056 -0.000007013 -0.000000827 26 1 -0.000005318 0.000009729 0.000006030 27 1 0.000002837 -0.000010865 -0.000001261 28 1 0.000008359 -0.000025640 -0.000006931 29 6 -0.000494111 0.000329668 -0.000407186 30 1 -0.000026352 -0.000064789 -0.000042068 31 1 -0.000082301 0.000021190 0.000007988 32 1 0.000066998 0.000005235 -0.000009027 33 1 -0.000217396 0.000344971 -0.000227399 34 1 0.000382350 -0.000404910 0.000070124 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896650 RMS 0.001475432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011273102 RMS 0.000871095 Search for a local minimum. Step number 63 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00849943 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01127 0.00000 0.05000 0.05000 2.56061 R2 2.84021 0.00060 0.00000 0.00266 0.00266 2.84287 R3 2.05732 0.00028 0.00000 0.00123 0.00123 2.05855 R4 2.86927 0.00065 0.00000 0.00287 0.00287 2.87215 R5 2.06727 0.00033 0.00000 0.00146 0.00146 2.06873 R6 2.08511 -0.00001 0.00000 -0.00006 -0.00006 2.08505 R7 2.92603 0.00005 0.00000 0.00020 0.00020 2.92623 R8 3.63914 0.00003 0.00000 0.00011 0.00011 3.63926 R9 2.07484 -0.00001 0.00000 -0.00005 -0.00005 2.07478 R10 2.06790 0.00002 0.00000 0.00008 0.00008 2.06798 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57638 0.00002 0.00000 0.00009 0.00009 3.57647 R13 3.58822 0.00004 0.00000 0.00016 0.00016 3.58838 R14 3.58806 0.00000 0.00000 -0.00001 -0.00001 3.58805 R15 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07171 R16 2.07108 0.00001 0.00000 0.00005 0.00005 2.07113 R17 2.07104 -0.00001 0.00000 -0.00002 -0.00002 2.07101 R18 2.07252 0.00000 0.00000 0.00002 0.00002 2.07254 R19 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R20 2.06936 0.00000 0.00000 -0.00001 -0.00001 2.06935 R21 2.66190 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65816 -0.00001 0.00000 -0.00003 -0.00003 2.65813 R23 2.63677 0.00000 0.00000 -0.00001 -0.00001 2.63677 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63879 0.00000 0.00000 -0.00001 -0.00001 2.63877 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00000 0.00000 -0.00001 -0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07623 -0.00001 0.00000 -0.00003 -0.00003 2.07620 R33 2.07686 -0.00002 0.00000 -0.00008 -0.00008 2.07678 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17045 0.00048 0.00000 0.00213 0.00213 2.17258 A2 2.09327 0.00015 0.00000 0.00064 0.00064 2.09392 A3 2.01899 -0.00062 0.00000 -0.00277 -0.00277 2.01622 A4 2.25197 0.00028 0.00000 0.00123 0.00123 2.25319 A5 2.03539 0.00030 0.00000 0.00131 0.00131 2.03670 A6 1.99582 -0.00057 0.00000 -0.00253 -0.00253 1.99328 A7 1.88844 -0.00004 0.00000 -0.00020 -0.00020 1.88824 A8 1.90856 0.00022 0.00000 0.00030 0.00030 1.90886 A9 2.03714 -0.00006 0.00000 0.00036 0.00036 2.03750 A10 1.85091 0.00046 0.00000 0.00008 0.00008 1.85098 A11 1.85435 -0.00042 0.00000 -0.00007 -0.00007 1.85428 A12 1.91474 -0.00013 0.00000 -0.00049 -0.00049 1.91425 A13 1.93273 -0.00002 0.00000 -0.00007 -0.00007 1.93266 A14 1.95269 0.00005 0.00000 0.00024 0.00024 1.95293 A15 1.94424 0.00000 0.00000 -0.00002 -0.00002 1.94422 A16 1.87942 -0.00001 0.00000 -0.00005 -0.00005 1.87936 A17 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A18 1.88164 -0.00002 0.00000 -0.00010 -0.00010 1.88153 A19 1.91795 0.00001 0.00000 0.00004 0.00004 1.91798 A20 1.97767 0.00002 0.00000 0.00011 0.00011 1.97778 A21 1.87191 -0.00001 0.00000 -0.00003 -0.00003 1.87188 A22 1.90744 0.00000 0.00000 -0.00002 -0.00002 1.90742 A23 1.92380 0.00000 0.00000 0.00001 0.00001 1.92380 A24 1.86395 -0.00002 0.00000 -0.00010 -0.00010 1.86385 A25 1.94229 0.00001 0.00000 0.00003 0.00003 1.94232 A26 1.91981 0.00003 0.00000 0.00014 0.00014 1.91995 A27 1.96311 -0.00002 0.00000 -0.00008 -0.00008 1.96303 A28 1.88179 -0.00002 0.00000 -0.00007 -0.00007 1.88171 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87371 -0.00001 0.00000 -0.00003 -0.00003 1.87368 A31 1.90986 0.00001 0.00000 0.00003 0.00003 1.90989 A32 1.95967 -0.00002 0.00000 -0.00007 -0.00007 1.95960 A33 1.96179 0.00003 0.00000 0.00015 0.00015 1.96194 A34 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87431 A35 1.87481 -0.00002 0.00000 -0.00007 -0.00007 1.87474 A36 1.87944 -0.00001 0.00000 -0.00004 -0.00004 1.87940 A37 2.10153 0.00001 0.00000 0.00002 0.00002 2.10156 A38 2.13651 0.00000 0.00000 -0.00002 -0.00002 2.13649 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09397 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12200 A53 2.09036 0.00000 0.00000 -0.00001 -0.00001 2.09035 A54 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 A55 1.94469 0.00010 0.00000 0.00045 0.00045 1.94514 A56 1.94439 0.00008 0.00000 0.00034 0.00034 1.94474 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88415 -0.00001 0.00000 -0.00006 -0.00006 1.88409 A60 1.88270 0.00000 0.00000 -0.00002 -0.00002 1.88268 D1 3.12119 -0.00036 0.00000 -0.00016 -0.00016 3.12103 D2 -0.02641 0.00036 0.00000 0.00018 0.00018 -0.02624 D3 0.01385 -0.00038 0.00000 -0.00024 -0.00024 0.01361 D4 -3.13375 0.00034 0.00000 0.00009 0.00009 -3.13366 D5 2.15879 -0.00008 0.00000 -0.00035 -0.00035 2.15844 D6 -2.05183 -0.00005 0.00000 -0.00022 -0.00022 -2.05205 D7 0.05245 -0.00007 0.00000 -0.00030 -0.00030 0.05215 D8 -1.01575 -0.00005 0.00000 -0.00021 -0.00021 -1.01596 D9 1.05682 -0.00002 0.00000 -0.00008 -0.00008 1.05674 D10 -3.12208 -0.00004 0.00000 -0.00016 -0.00016 -3.12224 D11 -1.39626 0.00126 0.00000 0.00000 0.00000 -1.39626 D12 2.87835 0.00062 0.00000 -0.00014 -0.00014 2.87821 D13 0.69261 0.00064 0.00000 -0.00001 -0.00001 0.69259 D14 1.75123 0.00055 0.00000 -0.00034 -0.00034 1.75089 D15 -0.25734 -0.00009 0.00000 -0.00048 -0.00048 -0.25782 D16 -2.44309 -0.00007 0.00000 -0.00035 -0.00035 -2.44344 D17 0.96868 0.00008 0.00000 -0.00021 -0.00021 0.96847 D18 3.06545 0.00009 0.00000 -0.00017 -0.00017 3.06528 D19 -1.11017 0.00010 0.00000 -0.00015 -0.00015 -1.11032 D20 -1.06384 -0.00023 0.00000 -0.00016 -0.00016 -1.06400 D21 1.03293 -0.00022 0.00000 -0.00012 -0.00012 1.03281 D22 3.14049 -0.00021 0.00000 -0.00010 -0.00010 3.14039 D23 -3.05958 0.00008 0.00000 0.00012 0.00012 -3.05946 D24 -0.96281 0.00009 0.00000 0.00016 0.00016 -0.96265 D25 1.14476 0.00010 0.00000 0.00018 0.00018 1.14494 D26 1.05036 0.00014 0.00000 -0.00009 -0.00009 1.05027 D27 -1.08898 0.00012 0.00000 -0.00017 -0.00017 -1.08915 D28 -3.14151 0.00014 0.00000 -0.00008 -0.00008 -3.14159 D29 -3.12580 -0.00027 0.00000 -0.00018 -0.00018 -3.12598 D30 1.01804 -0.00028 0.00000 -0.00026 -0.00026 1.01779 D31 -1.03448 -0.00026 0.00000 -0.00017 -0.00017 -1.03466 D32 -1.13227 -0.00002 0.00000 -0.00037 -0.00037 -1.13264 D33 3.01157 -0.00003 0.00000 -0.00044 -0.00044 3.01113 D34 0.95904 -0.00001 0.00000 -0.00036 -0.00036 0.95869 D35 -3.06654 -0.00011 0.00000 -0.00049 -0.00049 -3.06702 D36 -0.98222 -0.00011 0.00000 -0.00047 -0.00047 -0.98269 D37 1.10539 -0.00010 0.00000 -0.00046 -0.00046 1.10493 D38 -0.88620 -0.00008 0.00000 -0.00034 -0.00034 -0.88654 D39 1.19812 -0.00007 0.00000 -0.00033 -0.00033 1.19779 D40 -2.99746 -0.00007 0.00000 -0.00032 -0.00032 -2.99777 D41 1.15721 -0.00011 0.00000 -0.00048 -0.00048 1.15674 D42 -3.04166 -0.00010 0.00000 -0.00046 -0.00046 -3.04212 D43 -0.95405 -0.00010 0.00000 -0.00045 -0.00045 -0.95450 D44 -2.92333 0.00007 0.00000 0.00029 0.00029 -2.92304 D45 -0.84387 0.00006 0.00000 0.00026 0.00026 -0.84362 D46 1.27844 0.00006 0.00000 0.00026 0.00026 1.27870 D47 1.21469 0.00004 0.00000 0.00019 0.00019 1.21488 D48 -2.98903 0.00003 0.00000 0.00015 0.00015 -2.98888 D49 -0.86672 0.00004 0.00000 0.00016 0.00016 -0.86656 D50 -0.86617 0.00006 0.00000 0.00025 0.00025 -0.86592 D51 1.21329 0.00005 0.00000 0.00022 0.00022 1.21351 D52 -2.94759 0.00005 0.00000 0.00022 0.00022 -2.94736 D53 1.25122 -0.00004 0.00000 -0.00016 -0.00016 1.25106 D54 -1.88123 -0.00012 0.00000 -0.00052 -0.00052 -1.88175 D55 -2.94439 -0.00003 0.00000 -0.00013 -0.00013 -2.94452 D56 0.20634 -0.00011 0.00000 -0.00049 -0.00049 0.20585 D57 -0.87417 -0.00005 0.00000 -0.00021 -0.00021 -0.87438 D58 2.27657 -0.00013 0.00000 -0.00057 -0.00057 2.27599 D59 -3.13025 -0.00007 0.00000 -0.00032 -0.00032 -3.13057 D60 0.01442 -0.00007 0.00000 -0.00032 -0.00032 0.01410 D61 0.00267 0.00001 0.00000 0.00002 0.00002 0.00269 D62 -3.13585 0.00001 0.00000 0.00002 0.00002 -3.13582 D63 3.13217 0.00007 0.00000 0.00033 0.00033 3.13250 D64 -0.01427 0.00008 0.00000 0.00036 0.00036 -0.01391 D65 -0.00056 0.00000 0.00000 -0.00002 -0.00002 -0.00058 D66 3.13618 0.00000 0.00000 0.00001 0.00001 3.13620 D67 -0.00231 -0.00001 0.00000 -0.00003 -0.00003 -0.00234 D68 -3.14141 -0.00001 0.00000 -0.00003 -0.00003 -3.14144 D69 3.13624 -0.00001 0.00000 -0.00003 -0.00003 3.13622 D70 -0.00285 -0.00001 0.00000 -0.00003 -0.00003 -0.00288 D71 -0.00023 0.00001 0.00000 0.00002 0.00002 -0.00021 D72 -3.14022 0.00001 0.00000 0.00002 0.00002 -3.14019 D73 3.13886 0.00001 0.00000 0.00003 0.00003 3.13889 D74 -0.00112 0.00001 0.00000 0.00003 0.00003 -0.00110 D75 0.00230 0.00000 0.00000 -0.00002 -0.00002 0.00228 D76 -3.13833 0.00000 0.00000 -0.00002 -0.00002 -3.13835 D77 -3.14090 0.00000 0.00000 -0.00002 -0.00002 -3.14092 D78 0.00165 0.00000 0.00000 -0.00002 -0.00002 0.00163 D79 -0.00191 0.00000 0.00000 0.00002 0.00002 -0.00189 D80 -3.13870 0.00000 0.00000 -0.00002 -0.00002 -3.13871 D81 3.13873 0.00000 0.00000 0.00002 0.00002 3.13874 D82 0.00194 0.00000 0.00000 -0.00002 -0.00002 0.00192 Item Value Threshold Converged? Maximum Force 0.011273 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.029436 0.001800 NO RMS Displacement 0.008506 0.001200 NO Predicted change in Energy=-4.010684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355952 0.691159 0.305628 2 6 0 0.447747 -0.185544 0.954878 3 6 0 1.521744 0.087817 1.994985 4 1 0 2.434115 0.417665 1.469453 5 6 0 1.893488 -1.234867 2.709231 6 1 0 2.198823 -1.997463 1.980765 7 1 0 2.719126 -1.099643 3.414630 8 1 0 1.040316 -1.642820 3.265581 9 14 0 1.134009 1.445339 3.304774 10 6 0 -0.408264 0.966270 4.291566 11 1 0 -0.694004 1.758818 4.993059 12 1 0 -1.251724 0.800087 3.611740 13 1 0 -0.267091 0.045274 4.868546 14 6 0 0.884649 3.169478 2.549166 15 1 0 0.891827 3.921958 3.347013 16 1 0 1.680984 3.432957 1.843037 17 1 0 -0.070809 3.260005 2.021871 18 6 0 2.639367 1.563452 4.455891 19 6 0 3.844147 2.131892 3.998126 20 6 0 4.969946 2.219856 4.817729 21 6 0 4.918197 1.739997 6.128047 22 6 0 3.736523 1.174755 6.608323 23 6 0 2.615249 1.088685 5.779750 24 1 0 1.705124 0.646362 6.178267 25 1 0 3.686467 0.801338 7.628306 26 1 0 5.792821 1.807942 6.770052 27 1 0 5.886030 2.664184 4.436055 28 1 0 3.909766 2.518189 2.982247 29 6 0 -1.375037 0.305175 -0.731508 30 1 0 -2.378798 0.659904 -0.459977 31 1 0 -1.141469 0.750081 -1.708887 32 1 0 -1.424337 -0.781743 -0.860041 33 1 0 -0.265633 1.759172 0.500183 34 1 0 0.316526 -1.245104 0.712926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596861 1.519874 0.000000 4 H 3.035418 2.138762 1.103360 0.000000 5 C 3.814035 2.503797 1.548495 2.135460 0.000000 6 H 4.069601 2.720618 2.192495 2.479848 1.097928 7 H 4.725354 3.470608 2.204354 2.483378 1.094327 8 H 4.019744 2.795379 2.200294 3.068281 1.097202 9 Si 3.432732 2.941555 1.925812 2.472811 2.848681 10 C 3.995764 3.632206 3.125844 4.042822 3.556241 11 H 4.819355 4.625046 4.085369 4.898941 4.568713 12 H 3.427047 3.304329 3.288366 4.280310 3.853300 13 H 4.609261 3.985106 3.385129 4.357640 3.312024 14 C 3.565756 3.740161 3.195253 3.337529 4.521242 15 H 4.609234 4.774001 4.114051 4.264265 5.291780 16 H 3.745689 3.924696 3.352373 3.130297 4.752266 17 H 3.102542 3.644061 3.549609 3.828669 4.953262 18 C 5.192063 4.485452 3.079389 3.205272 3.381974 19 C 5.775040 5.115408 3.685699 3.364663 4.098950 20 C 7.145709 6.415439 4.939998 4.570481 5.083844 21 C 7.925735 7.103120 5.598910 5.442585 5.448577 22 C 7.530351 6.680412 5.231594 5.355132 4.940240 23 C 6.241159 5.440690 4.064719 4.365975 3.917642 24 H 6.223980 5.436622 4.224388 4.770395 3.950786 25 H 8.365100 7.483173 6.076960 6.296591 5.617669 26 H 8.991295 8.146168 6.633415 6.427296 6.399512 27 H 7.740516 7.057936 5.625254 5.075756 5.841653 28 H 5.357115 4.837972 3.547399 2.979647 4.269115 29 C 1.504383 2.531253 3.984011 4.400741 4.989356 30 H 2.163108 3.271996 4.644174 5.190907 5.646811 31 H 2.163049 3.239852 4.609768 4.795534 5.715833 32 H 2.160942 2.674711 4.193649 4.663986 4.894178 33 H 1.089340 2.120750 2.867504 3.166665 4.301856 34 H 2.089792 1.094727 2.207465 2.796661 2.544041 6 7 8 9 10 6 H 0.000000 7 H 1.769962 0.000000 8 H 1.765974 1.770779 0.000000 9 Si 3.839234 3.000266 3.089828 0.000000 10 C 4.573885 3.849361 3.155690 1.892584 0.000000 11 H 5.617118 4.723526 4.190846 2.508029 1.096299 12 H 4.732087 4.406300 3.367651 2.490442 1.095995 13 H 4.311936 3.513146 2.669920 2.523618 1.095933 14 C 5.361662 4.726492 4.867822 1.898889 3.092202 15 H 6.214051 5.344162 5.567354 2.488791 3.364300 16 H 5.456793 4.908371 5.310141 2.527149 4.055219 17 H 5.726595 5.360042 5.178717 2.527932 3.244475 18 C 4.358950 2.860535 3.775444 1.898716 3.109934 19 C 4.881435 3.471161 4.758838 2.880441 4.419026 20 C 5.789065 4.248994 5.724633 4.195631 5.547384 21 C 6.209956 4.501344 5.888559 4.730515 5.687047 22 C 5.817369 4.050637 5.136359 4.214229 4.752903 23 C 4.912231 3.223874 4.032689 2.906334 3.372137 24 H 4.985236 3.422634 3.763783 3.036692 2.851033 25 H 6.476194 4.722768 5.657684 5.061887 5.284681 26 H 7.094731 5.400047 6.839253 5.817574 6.730881 27 H 6.430778 5.023842 6.587961 5.034589 6.520884 28 H 4.931674 3.833182 5.062412 2.993302 4.771599 29 C 5.042920 5.993842 5.060171 4.887418 5.157807 30 H 5.828674 6.640589 5.556318 5.208654 5.153061 31 H 5.685075 6.676533 5.935612 5.549593 6.048948 32 H 4.761873 5.961724 4.882287 5.371286 5.534167 33 H 4.730537 5.057234 4.574547 3.150114 3.876033 34 H 2.390921 3.618404 2.682927 3.824191 4.268743 11 12 13 14 15 11 H 0.000000 12 H 1.771513 0.000000 13 H 1.770308 1.766015 0.000000 14 C 3.233377 3.362613 4.057916 0.000000 15 H 3.146984 3.796178 4.322827 1.096740 0.000000 16 H 4.285552 4.319848 4.942175 1.096444 1.767438 17 H 3.386724 3.158076 4.298440 1.095051 1.766593 18 C 3.382024 4.054123 3.304943 3.048599 3.137843 19 C 4.660890 5.281184 4.691895 3.454664 3.513472 20 C 5.685387 6.494562 5.670797 4.768418 4.657383 21 C 5.725850 6.729276 5.598717 5.578648 5.357869 22 C 4.751818 5.831166 4.509043 5.346855 5.125970 23 C 3.466860 4.442639 3.197950 4.214421 4.112886 24 H 2.897946 3.918372 2.442602 4.495517 4.405336 25 H 5.200944 6.365417 4.880422 6.265455 5.989804 26 H 6.725996 7.785649 6.591302 6.615120 6.340821 27 H 6.665343 7.423065 6.701241 5.369309 5.264036 28 H 5.080818 5.476232 5.207645 3.124590 3.348369 29 C 5.945381 4.373093 5.714517 4.906448 5.903738 30 H 5.812207 4.227154 5.764568 5.099313 5.985914 31 H 6.792191 5.322004 6.672625 5.299967 6.305333 32 H 6.422353 4.746452 5.902532 5.706685 6.722255 33 H 4.513252 3.402059 4.692553 2.740519 3.757898 34 H 5.325811 3.878833 4.390315 4.814880 5.828200 16 17 18 19 20 16 H 0.000000 17 H 1.769370 0.000000 18 C 3.352694 4.018433 0.000000 19 C 3.319105 4.528257 1.408605 0.000000 20 C 4.597573 5.857299 2.448140 1.395317 0.000000 21 C 5.630895 6.637868 2.832020 2.417380 1.396380 22 C 5.659741 6.315029 2.446998 2.782233 2.412425 23 C 4.676127 5.104037 1.406622 2.402634 2.783815 24 H 5.153631 5.221178 2.163434 3.396356 3.871177 25 H 6.664586 7.182916 3.426580 3.869553 3.399831 26 H 6.619921 7.683480 3.919106 3.403798 2.158323 27 H 4.999717 6.455015 3.428239 2.155087 1.087342 28 H 2.664970 4.161441 2.167270 1.088826 2.140556 29 C 5.074501 4.244187 6.678908 7.276415 8.644007 30 H 5.429137 4.271640 7.082665 7.795286 9.181050 31 H 5.270695 4.622184 7.277416 7.702972 9.061256 32 H 5.891802 5.145209 7.090328 7.736147 9.062755 33 H 2.897262 2.146157 4.911717 5.409697 6.801818 34 H 5.002314 4.707374 5.224305 5.885639 7.107016 21 22 23 24 25 21 C 0.000000 22 C 1.395176 0.000000 23 C 2.418489 1.396853 0.000000 24 H 3.394466 2.142599 1.087564 0.000000 25 H 2.156158 1.087341 2.155745 2.460152 0.000000 26 H 1.087085 2.157648 3.405142 4.290542 2.487284 27 H 2.157235 3.399637 3.871140 4.958517 4.301016 28 H 3.393903 3.870821 3.397834 4.310305 4.958155 29 C 9.418971 8.986508 7.676767 7.572898 9.785269 30 H 9.890137 9.360721 8.003659 7.793901 10.110775 31 H 9.955753 9.651484 8.384943 8.385765 10.511649 32 H 9.768330 9.286485 7.993971 7.833951 10.033867 33 H 7.651491 7.325856 6.051682 6.112518 8.206502 34 H 7.707771 7.232413 6.033523 5.947756 7.960333 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289267 2.457741 0.000000 29 C 10.483792 9.219096 6.827778 0.000000 30 H 10.971175 9.813035 7.405955 1.098680 0.000000 31 H 11.004356 9.529420 7.116735 1.098984 1.760367 32 H 10.817215 9.662531 7.355635 1.095601 1.774653 33 H 8.718859 7.358878 4.916371 2.204983 2.568223 34 H 8.717779 7.756519 5.676580 2.711299 3.502789 31 32 33 34 31 H 0.000000 32 H 1.773989 0.000000 33 H 2.581733 3.106293 0.000000 34 H 3.460013 2.391554 3.067547 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2611856 0.3022219 0.2980694 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5505769441 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000803 0.000201 0.000751 Rot= 1.000000 -0.000054 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936931727 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011322632 -0.011120427 0.007058027 2 6 -0.012196555 0.011445586 -0.006215806 3 6 0.000682210 -0.001618113 -0.001314746 4 1 -0.000517679 0.001622554 0.000058508 5 6 -0.000100523 -0.000046870 -0.000091030 6 1 -0.000004972 -0.000025264 -0.000009642 7 1 -0.000000118 0.000051095 -0.000055733 8 1 0.000022243 0.000025546 0.000003621 9 14 -0.000205120 0.000209954 -0.000036277 10 6 -0.000036732 -0.000036619 -0.000072607 11 1 0.000097886 -0.000061808 0.000111564 12 1 0.000000782 0.000133567 -0.000002592 13 1 -0.000046149 -0.000086238 -0.000102151 14 6 0.000010041 -0.000036708 -0.000038771 15 1 0.000079885 -0.000003801 -0.000005186 16 1 -0.000035853 -0.000027203 -0.000055125 17 1 -0.000037116 -0.000015197 0.000050636 18 6 0.000047104 -0.000227524 -0.000043149 19 6 0.000008660 -0.000009971 -0.000006394 20 6 -0.000007543 0.000030295 0.000008617 21 6 0.000003233 0.000001829 0.000003493 22 6 -0.000010164 0.000019361 0.000014049 23 6 -0.000077929 0.000195777 0.000080766 24 1 0.000013539 -0.000046867 -0.000016927 25 1 -0.000000625 -0.000006349 -0.000000876 26 1 -0.000005104 0.000009362 0.000005344 27 1 0.000001970 -0.000009687 -0.000001078 28 1 0.000008081 -0.000023586 -0.000008470 29 6 0.000806146 -0.000568276 0.000741992 30 1 0.000024048 -0.000007477 0.000134893 31 1 0.000071233 0.000082365 0.000017278 32 1 -0.000011390 0.000001979 -0.000088909 33 1 0.000464809 -0.000577663 0.000299838 34 1 -0.000370931 0.000726377 -0.000423155 ------------------------------------------------------------------- Cartesian Forces: Max 0.012196555 RMS 0.002487530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019319920 RMS 0.001476839 Search for a local minimum. Step number 64 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845674 RMS(Int)= 0.00000948 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01932 0.00000 -0.05000 -0.05000 2.51061 R2 2.84287 -0.00103 0.00000 -0.00267 -0.00267 2.84021 R3 2.05855 -0.00048 0.00000 -0.00123 -0.00123 2.05732 R4 2.87215 -0.00111 0.00000 -0.00288 -0.00288 2.86926 R5 2.06873 -0.00056 0.00000 -0.00146 -0.00146 2.06727 R6 2.08505 0.00003 0.00000 0.00007 0.00007 2.08512 R7 2.92623 -0.00009 0.00000 -0.00024 -0.00024 2.92600 R8 3.63926 -0.00004 0.00000 -0.00011 -0.00011 3.63915 R9 2.07478 0.00002 0.00000 0.00006 0.00006 2.07484 R10 2.06798 -0.00003 0.00000 -0.00008 -0.00008 2.06790 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57647 -0.00004 0.00000 -0.00009 -0.00009 3.57637 R13 3.58838 -0.00006 0.00000 -0.00015 -0.00015 3.58823 R14 3.58805 0.00000 0.00000 0.00001 0.00001 3.58807 R15 2.07171 0.00000 0.00000 0.00001 0.00001 2.07171 R16 2.07113 -0.00002 0.00000 -0.00005 -0.00005 2.07108 R17 2.07101 0.00001 0.00000 0.00003 0.00003 2.07104 R18 2.07254 -0.00001 0.00000 -0.00002 -0.00002 2.07252 R19 2.07198 0.00000 0.00000 0.00001 0.00001 2.07199 R20 2.06935 0.00001 0.00000 0.00002 0.00002 2.06936 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65813 0.00001 0.00000 0.00003 0.00003 2.65816 R23 2.63677 0.00000 0.00000 0.00000 0.00000 2.63677 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63877 0.00000 0.00000 0.00001 0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 0.00001 0.00000 0.00002 0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00001 0.00000 0.00001 0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07620 0.00001 0.00000 0.00003 0.00003 2.07623 R33 2.07678 0.00003 0.00000 0.00008 0.00008 2.07686 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17258 -0.00082 0.00000 -0.00212 -0.00212 2.17046 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01622 0.00107 0.00000 0.00277 0.00277 2.01899 A4 2.25319 -0.00047 0.00000 -0.00123 -0.00123 2.25197 A5 2.03670 -0.00050 0.00000 -0.00130 -0.00130 2.03539 A6 1.99328 0.00098 0.00000 0.00253 0.00253 1.99581 A7 1.88824 0.00007 0.00000 0.00015 0.00015 1.88839 A8 1.90886 0.00007 0.00000 -0.00023 -0.00023 1.90863 A9 2.03750 -0.00027 0.00000 -0.00033 -0.00033 2.03717 A10 1.85098 0.00044 0.00000 0.00002 0.00002 1.85100 A11 1.85428 -0.00046 0.00000 -0.00014 -0.00014 1.85413 A12 1.91425 0.00020 0.00000 0.00056 0.00056 1.91481 A13 1.93266 0.00003 0.00000 0.00009 0.00009 1.93275 A14 1.95293 -0.00009 0.00000 -0.00025 -0.00025 1.95268 A15 1.94422 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87936 0.00002 0.00000 0.00006 0.00006 1.87942 A17 1.86965 0.00000 0.00000 -0.00001 -0.00001 1.86965 A18 1.88153 0.00004 0.00000 0.00010 0.00010 1.88164 A19 1.91798 0.00003 0.00000 0.00007 0.00007 1.91805 A20 1.97778 -0.00007 0.00000 -0.00018 -0.00018 1.97760 A21 1.87188 0.00001 0.00000 0.00003 0.00003 1.87192 A22 1.90742 0.00003 0.00000 0.00009 0.00009 1.90750 A23 1.92380 -0.00002 0.00000 -0.00006 -0.00006 1.92375 A24 1.86385 0.00002 0.00000 0.00004 0.00004 1.86389 A25 1.94232 -0.00001 0.00000 -0.00002 -0.00002 1.94230 A26 1.91995 -0.00004 0.00000 -0.00011 -0.00011 1.91984 A27 1.96303 0.00001 0.00000 0.00003 0.00003 1.96306 A28 1.88171 0.00003 0.00000 0.00008 0.00008 1.88179 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87368 0.00001 0.00000 0.00004 0.00004 1.87372 A31 1.90989 0.00000 0.00000 0.00000 0.00000 1.90988 A32 1.95960 0.00001 0.00000 0.00002 0.00002 1.95962 A33 1.96194 -0.00005 0.00000 -0.00012 -0.00012 1.96182 A34 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A35 1.87474 0.00003 0.00000 0.00008 0.00008 1.87482 A36 1.87940 0.00001 0.00000 0.00003 0.00003 1.87943 A37 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A38 2.13649 0.00000 0.00000 0.00000 0.00000 2.13649 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09397 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12200 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A54 2.07083 0.00000 0.00000 0.00001 0.00001 2.07084 A55 1.94514 -0.00017 0.00000 -0.00045 -0.00045 1.94470 A56 1.94474 -0.00013 0.00000 -0.00035 -0.00035 1.94439 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88409 0.00002 0.00000 0.00005 0.00005 1.88414 A60 1.88268 0.00001 0.00000 0.00002 0.00002 1.88270 D1 3.12103 -0.00033 0.00000 -0.00001 -0.00001 3.12102 D2 -0.02624 0.00034 0.00000 0.00006 0.00006 -0.02617 D3 0.01361 -0.00035 0.00000 -0.00007 -0.00007 0.01354 D4 -3.13366 0.00032 0.00000 0.00001 0.00001 -3.13365 D5 2.15844 -0.00003 0.00000 -0.00007 -0.00007 2.15837 D6 -2.05205 -0.00007 0.00000 -0.00019 -0.00019 -2.05224 D7 0.05215 -0.00004 0.00000 -0.00012 -0.00012 0.05204 D8 -1.01596 -0.00003 0.00000 -0.00007 -0.00007 -1.01602 D9 1.05674 -0.00008 0.00000 -0.00020 -0.00020 1.05654 D10 -3.12224 -0.00005 0.00000 -0.00012 -0.00012 -3.12236 D11 -1.39626 0.00125 0.00000 0.00000 0.00000 -1.39626 D12 2.87821 0.00065 0.00000 0.00002 0.00002 2.87823 D13 0.69259 0.00053 0.00000 -0.00029 -0.00029 0.69230 D14 1.75089 0.00060 0.00000 -0.00006 -0.00006 1.75082 D15 -0.25782 0.00000 0.00000 -0.00005 -0.00005 -0.25787 D16 -2.44344 -0.00012 0.00000 -0.00036 -0.00036 -2.44380 D17 0.96847 0.00016 0.00000 0.00008 0.00008 0.96855 D18 3.06528 0.00015 0.00000 0.00005 0.00005 3.06533 D19 -1.11032 0.00014 0.00000 0.00002 0.00002 -1.11030 D20 -1.06400 -0.00019 0.00000 0.00001 0.00001 -1.06400 D21 1.03281 -0.00020 0.00000 -0.00002 -0.00002 1.03278 D22 3.14039 -0.00021 0.00000 -0.00005 -0.00005 3.14034 D23 -3.05946 0.00002 0.00000 -0.00011 -0.00011 -3.05957 D24 -0.96265 0.00001 0.00000 -0.00014 -0.00014 -0.96278 D25 1.14494 -0.00001 0.00000 -0.00017 -0.00017 1.14477 D26 1.05027 0.00013 0.00000 -0.00007 -0.00007 1.05020 D27 -1.08915 0.00012 0.00000 -0.00011 -0.00011 -1.08926 D28 -3.14159 0.00013 0.00000 -0.00008 -0.00008 3.14151 D29 -3.12598 -0.00030 0.00000 -0.00020 -0.00020 -3.12617 D30 1.01779 -0.00032 0.00000 -0.00024 -0.00024 1.01755 D31 -1.03466 -0.00030 0.00000 -0.00021 -0.00021 -1.03486 D32 -1.13264 0.00008 0.00000 0.00002 0.00002 -1.13261 D33 3.01113 0.00006 0.00000 -0.00002 -0.00002 3.01111 D34 0.95869 0.00007 0.00000 0.00001 0.00001 0.95870 D35 -3.06702 -0.00007 0.00000 -0.00019 -0.00019 -3.06721 D36 -0.98269 -0.00007 0.00000 -0.00018 -0.00018 -0.98287 D37 1.10493 -0.00007 0.00000 -0.00019 -0.00019 1.10474 D38 -0.88654 -0.00012 0.00000 -0.00031 -0.00031 -0.88685 D39 1.19779 -0.00011 0.00000 -0.00029 -0.00029 1.19750 D40 -2.99777 -0.00012 0.00000 -0.00030 -0.00030 -2.99808 D41 1.15674 -0.00009 0.00000 -0.00024 -0.00024 1.15650 D42 -3.04212 -0.00009 0.00000 -0.00022 -0.00022 -3.04234 D43 -0.95450 -0.00009 0.00000 -0.00023 -0.00023 -0.95473 D44 -2.92304 0.00005 0.00000 0.00014 0.00014 -2.92290 D45 -0.84362 0.00006 0.00000 0.00015 0.00015 -0.84347 D46 1.27870 0.00005 0.00000 0.00012 0.00012 1.27882 D47 1.21488 0.00004 0.00000 0.00011 0.00011 1.21499 D48 -2.98888 0.00005 0.00000 0.00012 0.00012 -2.98876 D49 -0.86656 0.00003 0.00000 0.00009 0.00009 -0.86647 D50 -0.86592 0.00004 0.00000 0.00011 0.00011 -0.86581 D51 1.21351 0.00005 0.00000 0.00012 0.00012 1.21362 D52 -2.94736 0.00003 0.00000 0.00009 0.00009 -2.94728 D53 1.25106 -0.00007 0.00000 -0.00018 -0.00018 1.25088 D54 -1.88175 -0.00015 0.00000 -0.00038 -0.00038 -1.88213 D55 -2.94452 -0.00005 0.00000 -0.00012 -0.00012 -2.94464 D56 0.20585 -0.00012 0.00000 -0.00032 -0.00032 0.20553 D57 -0.87438 -0.00001 0.00000 -0.00002 -0.00002 -0.87440 D58 2.27599 -0.00008 0.00000 -0.00022 -0.00022 2.27578 D59 -3.13057 -0.00007 0.00000 -0.00018 -0.00018 -3.13075 D60 0.01410 -0.00007 0.00000 -0.00018 -0.00018 0.01393 D61 0.00269 0.00000 0.00000 0.00001 0.00001 0.00270 D62 -3.13582 0.00000 0.00000 0.00001 0.00001 -3.13581 D63 3.13250 0.00007 0.00000 0.00019 0.00019 3.13269 D64 -0.01391 0.00008 0.00000 0.00020 0.00020 -0.01371 D65 -0.00058 0.00000 0.00000 -0.00001 -0.00001 -0.00058 D66 3.13620 0.00000 0.00000 0.00001 0.00001 3.13620 D67 -0.00234 0.00000 0.00000 -0.00001 -0.00001 -0.00235 D68 -3.14144 -0.00001 0.00000 -0.00001 -0.00001 -3.14145 D69 3.13622 -0.00001 0.00000 -0.00001 -0.00001 3.13620 D70 -0.00288 -0.00001 0.00000 -0.00002 -0.00002 -0.00290 D71 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D72 -3.14019 0.00000 0.00000 0.00001 0.00001 -3.14018 D73 3.13889 0.00001 0.00000 0.00001 0.00001 3.13890 D74 -0.00110 0.00001 0.00000 0.00001 0.00001 -0.00108 D75 0.00228 0.00000 0.00000 -0.00001 -0.00001 0.00227 D76 -3.13835 0.00000 0.00000 -0.00001 -0.00001 -3.13836 D77 -3.14092 0.00000 0.00000 -0.00001 -0.00001 -3.14093 D78 0.00163 0.00000 0.00000 -0.00001 -0.00001 0.00162 D79 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D80 -3.13871 0.00000 0.00000 -0.00001 -0.00001 -3.13872 D81 3.13874 0.00000 0.00000 0.00001 0.00001 3.13875 D82 0.00192 0.00000 0.00000 -0.00001 -0.00001 0.00191 Item Value Threshold Converged? Maximum Force 0.019320 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.029685 0.001800 NO RMS Displacement 0.008451 0.001200 NO Predicted change in Energy=-1.672775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343455 0.683211 0.318484 2 6 0 0.443800 -0.179050 0.952358 3 6 0 1.517626 0.091798 1.991068 4 1 0 2.429923 0.421944 1.465517 5 6 0 1.888851 -1.232280 2.702727 6 1 0 2.193224 -1.993905 1.972798 7 1 0 2.715019 -1.098613 3.407739 8 1 0 1.035787 -1.640572 3.258932 9 14 0 1.131278 1.447931 3.302619 10 6 0 -0.410867 0.968765 4.289469 11 1 0 -0.695645 1.760614 4.992149 12 1 0 -1.254682 0.804164 3.609743 13 1 0 -0.270167 0.046883 4.865176 14 6 0 0.882860 3.172964 2.548937 15 1 0 0.890954 3.924603 3.347554 16 1 0 1.679059 3.436601 1.842704 17 1 0 -0.072798 3.264611 2.022179 18 6 0 2.637124 1.563712 4.453345 19 6 0 3.842174 2.131752 3.995756 20 6 0 4.968261 2.218210 4.815127 21 6 0 4.916543 1.737211 6.125036 22 6 0 3.734610 1.172333 6.605137 23 6 0 2.613041 1.087770 5.776796 24 1 0 1.702726 0.645697 6.175161 25 1 0 3.684585 0.798031 7.624796 26 1 0 5.791388 1.803993 6.766861 27 1 0 5.884545 2.662247 4.433596 28 1 0 3.907774 2.518926 2.980208 29 6 0 -1.362188 0.298497 -0.717424 30 1 0 -2.365646 0.653072 -0.444515 31 1 0 -1.129015 0.744656 -1.694373 32 1 0 -1.411758 -0.788259 -0.847331 33 1 0 -0.250979 1.749852 0.515891 34 1 0 0.309922 -1.236740 0.707193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571173 1.518348 0.000000 4 H 3.012569 2.137572 1.103398 0.000000 5 C 3.786412 2.502251 1.548370 2.135394 0.000000 6 H 4.042084 2.719463 2.192470 2.479857 1.097958 7 H 4.698154 3.468851 2.204038 2.483063 1.094286 8 H 3.993559 2.794061 2.200171 3.068212 1.097171 9 Si 3.415362 2.939970 1.925754 2.472665 2.849092 10 C 3.981809 3.631012 3.125828 4.042747 3.556832 11 H 4.809156 4.623910 4.085340 4.898811 4.569299 12 H 3.417214 3.303520 3.288353 4.280200 3.853775 13 H 4.591589 3.983834 3.385072 4.357618 3.312673 14 C 3.560567 3.738695 3.194954 3.336962 4.521266 15 H 4.604960 4.772514 4.113778 4.263697 5.291980 16 H 3.740984 3.923202 3.351981 3.129572 4.752063 17 H 3.104748 3.642828 3.549248 3.828086 4.953105 18 C 5.172641 4.483838 3.079385 3.205258 3.382625 19 C 5.756743 5.113807 3.685608 3.364521 4.099281 20 C 7.126735 6.413937 4.940022 4.570516 5.084376 21 C 7.905349 7.101696 5.599081 5.442823 5.449495 22 C 7.509451 6.679040 5.231845 5.355463 4.941436 23 C 6.220748 5.439269 4.064927 4.366232 3.918799 24 H 6.203945 5.435327 4.224654 4.770705 3.952118 25 H 8.343889 7.481899 6.077283 6.297010 5.619038 26 H 8.970731 8.144790 6.633615 6.427577 6.400464 27 H 7.722611 7.056465 5.625223 5.075713 5.841988 28 H 5.341120 4.836359 3.547133 2.979205 4.269027 29 C 1.502972 2.505556 3.958785 4.377280 4.960843 30 H 2.161558 3.246024 4.618106 5.167120 5.617868 31 H 2.161590 3.214368 4.584038 4.770230 5.687731 32 H 2.160005 2.655769 4.172805 4.644607 4.867657 33 H 1.088689 2.096160 2.837825 3.138848 4.272498 34 H 2.064996 1.093955 2.207238 2.796551 2.544641 6 7 8 9 10 6 H 0.000000 7 H 1.769992 0.000000 8 H 1.765969 1.770786 0.000000 9 Si 3.839582 3.000695 3.090288 0.000000 10 C 4.574458 3.850021 3.156494 1.892534 0.000000 11 H 5.617691 4.724210 4.191654 2.507974 1.096304 12 H 4.732529 4.406800 3.368389 2.490295 1.095967 13 H 4.312650 3.513917 2.670774 2.523602 1.095948 14 C 5.361485 4.726597 4.868019 1.898812 3.092195 15 H 6.214065 5.344486 5.567764 2.488710 3.364360 16 H 5.456343 4.908229 5.310102 2.527097 4.055202 17 H 5.726193 5.359984 5.178739 2.527776 3.244350 18 C 4.359679 2.861352 3.776021 1.898723 3.109834 19 C 4.881848 3.471527 4.759111 2.880452 4.418955 20 C 5.789782 4.249606 5.725058 4.195646 5.547292 21 C 6.211181 4.502478 5.889332 4.730534 5.686925 22 C 5.818891 4.052174 5.137428 4.214251 4.752761 23 C 4.913590 3.225384 4.033759 2.906353 3.371991 24 H 4.986776 3.424321 3.765133 3.036714 2.850875 25 H 6.477974 4.724499 5.658947 5.061913 5.284533 26 H 7.096045 5.401191 6.840054 5.817592 6.730754 27 H 6.431262 5.024177 6.588212 5.034602 6.520803 28 H 4.931552 3.833019 5.062353 2.993310 4.771564 29 C 5.013318 5.965945 5.032065 4.868194 5.140354 30 H 5.799413 6.612218 5.526850 5.186646 5.131416 31 H 5.655540 6.648743 5.908545 5.529326 6.030947 32 H 4.733139 5.935674 4.855750 5.356273 5.520474 33 H 4.702385 5.027293 4.546978 3.125322 3.856883 34 H 2.392046 3.618912 2.683530 3.823392 4.268078 11 12 13 14 15 11 H 0.000000 12 H 1.771543 0.000000 13 H 1.770319 1.766028 0.000000 14 C 3.233526 3.362381 4.057932 0.000000 15 H 3.147195 3.796003 4.322972 1.096730 0.000000 16 H 4.285692 4.319605 4.942166 1.096450 1.767436 17 H 3.386837 3.157691 4.298298 1.095059 1.766643 18 C 3.381779 4.053977 3.304953 3.048591 3.137784 19 C 4.660723 5.281044 4.691899 3.454700 3.513429 20 C 5.685118 6.494420 5.670828 4.768404 4.657250 21 C 5.725438 6.729137 5.598787 5.578572 5.357654 22 C 4.751312 5.831035 4.509140 5.346752 5.125740 23 C 3.466380 4.442502 3.198028 4.214337 4.112715 24 H 2.897369 3.918258 2.442734 4.495415 4.405174 25 H 5.200367 6.365300 4.880552 6.265326 5.989543 26 H 6.725555 7.785509 6.591380 6.615030 6.340576 27 H 6.665120 7.422922 6.701259 5.369323 5.263932 28 H 5.080788 5.476100 5.207618 3.124718 3.348443 29 C 5.931381 4.357938 5.693965 4.896112 5.894857 30 H 5.794210 4.206433 5.740324 5.085607 5.973956 31 H 6.777134 5.305938 6.652232 5.286776 6.293915 32 H 6.411637 4.735609 5.885017 5.700105 6.716444 33 H 4.498302 3.387279 4.670840 2.728390 3.748582 34 H 5.325049 3.877895 4.390104 4.813083 5.826540 16 17 18 19 20 16 H 0.000000 17 H 1.769405 0.000000 18 C 3.352767 4.018371 0.000000 19 C 3.319236 4.528287 1.408617 0.000000 20 C 4.597676 5.857286 2.448153 1.395319 0.000000 21 C 5.630949 6.637764 2.832031 2.417388 1.396386 22 C 5.659767 6.314863 2.447010 2.782251 2.412444 23 C 4.676153 5.103873 1.406636 2.402659 2.783840 24 H 5.153628 5.220964 2.163446 3.396380 3.871202 25 H 6.664591 7.182706 3.426593 3.869570 3.399848 26 H 6.619968 7.683365 3.919116 3.403804 2.158327 27 H 4.999846 6.455053 3.428252 2.155089 1.087342 28 H 2.665185 4.161588 2.167284 1.088828 2.140559 29 C 5.064695 4.238606 6.658237 7.256740 8.623746 30 H 5.416553 4.261675 7.060171 7.774287 9.159677 31 H 5.257638 4.612865 7.255969 7.682078 9.040007 32 H 5.885480 5.143215 7.072650 7.719181 9.044718 33 H 2.886278 2.143629 4.886648 5.386019 6.778145 34 H 5.000404 4.705085 5.224180 5.885422 7.107174 21 22 23 24 25 21 C 0.000000 22 C 1.395188 0.000000 23 C 2.418505 1.396860 0.000000 24 H 3.394485 2.142610 1.087563 0.000000 25 H 2.156168 1.087341 2.155750 2.460165 0.000000 26 H 1.087085 2.157657 3.405158 4.290561 2.487294 27 H 2.157241 3.399655 3.871164 4.958541 4.301033 28 H 3.393912 3.870841 3.397860 4.310330 4.958175 29 C 9.397426 8.964420 7.655082 7.551289 9.762791 30 H 9.867352 9.337042 7.980038 7.769931 10.086630 31 H 9.933634 9.629103 8.362959 8.364097 10.489066 32 H 9.748810 9.266515 7.974807 7.814834 10.013289 33 H 7.626660 7.300504 6.026448 6.087976 8.181146 34 H 7.708331 7.233109 6.033953 5.948290 7.961274 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289274 2.457744 0.000000 29 C 10.462059 9.199753 6.809940 0.000000 30 H 10.948323 9.792773 7.386876 1.098695 0.000000 31 H 10.982106 9.508900 7.097110 1.099026 1.760621 32 H 10.797268 9.645217 7.340636 1.095615 1.774711 33 H 8.694122 7.336588 4.894850 2.205058 2.568487 34 H 8.718492 7.756585 5.675928 2.680006 3.472245 31 32 33 34 31 H 0.000000 32 H 1.774050 0.000000 33 H 2.581983 3.106089 0.000000 34 H 3.429867 2.362596 3.044821 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2620039 0.3031691 0.2990270 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6406540999 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000806 -0.000350 -0.000724 Rot= 1.000000 0.000065 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937155965 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004768925 0.006747023 -0.006050456 2 6 0.003913499 -0.006550895 0.006872007 3 6 0.001724928 -0.002036891 -0.000419399 4 1 -0.000529320 0.001552669 0.000083016 5 6 0.000126055 0.000069373 0.000077428 6 1 -0.000024580 0.000005697 0.000000122 7 1 0.000019702 -0.000033891 0.000009976 8 1 -0.000001304 0.000001186 0.000020368 9 14 0.000013958 0.000059580 0.000023844 10 6 -0.000027984 -0.000020824 -0.000055196 11 1 0.000077300 -0.000067867 0.000102119 12 1 -0.000058110 0.000134518 0.000019579 13 1 -0.000043588 -0.000078058 -0.000121922 14 6 -0.000015789 0.000008259 -0.000006005 15 1 0.000073960 0.000014595 -0.000007963 16 1 -0.000041662 -0.000033912 -0.000052735 17 1 -0.000028078 0.000045014 0.000063610 18 6 0.000039154 -0.000204742 -0.000026384 19 6 -0.000000296 -0.000010945 0.000002190 20 6 -0.000012097 0.000025014 0.000012776 21 6 -0.000005216 -0.000000979 0.000001649 22 6 -0.000006969 0.000020683 0.000005248 23 6 -0.000067512 0.000202827 0.000066840 24 1 0.000013311 -0.000046393 -0.000016195 25 1 -0.000000100 -0.000006462 -0.000000644 26 1 -0.000005085 0.000009081 0.000005767 27 1 0.000002374 -0.000009491 -0.000000787 28 1 0.000008105 -0.000024999 -0.000006703 29 6 -0.000493706 0.000329624 -0.000407402 30 1 -0.000026094 -0.000064052 -0.000042479 31 1 -0.000081865 0.000020375 0.000007752 32 1 0.000066392 0.000005199 -0.000008422 33 1 -0.000217440 0.000344951 -0.000227236 34 1 0.000376983 -0.000405267 0.000075636 ------------------------------------------------------------------- Cartesian Forces: Max 0.006872007 RMS 0.001474002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011270798 RMS 0.000870665 Search for a local minimum. Step number 65 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00849578 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01127 0.00000 0.05000 0.05000 2.56061 R2 2.84021 0.00060 0.00000 0.00266 0.00266 2.84287 R3 2.05732 0.00028 0.00000 0.00123 0.00123 2.05855 R4 2.86926 0.00065 0.00000 0.00287 0.00287 2.87214 R5 2.06727 0.00033 0.00000 0.00146 0.00146 2.06874 R6 2.08512 -0.00001 0.00000 -0.00006 -0.00006 2.08506 R7 2.92600 0.00005 0.00000 0.00020 0.00020 2.92620 R8 3.63915 0.00003 0.00000 0.00011 0.00011 3.63926 R9 2.07484 -0.00001 0.00000 -0.00005 -0.00005 2.07479 R10 2.06790 0.00002 0.00000 0.00008 0.00008 2.06798 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57637 0.00002 0.00000 0.00009 0.00009 3.57646 R13 3.58823 0.00004 0.00000 0.00016 0.00016 3.58839 R14 3.58807 0.00000 0.00000 -0.00001 -0.00001 3.58806 R15 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07171 R16 2.07108 0.00001 0.00000 0.00005 0.00005 2.07113 R17 2.07104 -0.00001 0.00000 -0.00002 -0.00002 2.07102 R18 2.07252 0.00000 0.00000 0.00002 0.00002 2.07254 R19 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R20 2.06936 0.00000 0.00000 -0.00001 -0.00001 2.06935 R21 2.66190 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65816 -0.00001 0.00000 -0.00003 -0.00003 2.65813 R23 2.63677 0.00000 0.00000 -0.00001 -0.00001 2.63677 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63879 0.00000 0.00000 -0.00001 -0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00000 0.00000 -0.00001 -0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07623 -0.00001 0.00000 -0.00003 -0.00003 2.07621 R33 2.07686 -0.00002 0.00000 -0.00008 -0.00008 2.07678 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17046 0.00048 0.00000 0.00213 0.00213 2.17259 A2 2.09328 0.00015 0.00000 0.00064 0.00064 2.09392 A3 2.01899 -0.00062 0.00000 -0.00277 -0.00277 2.01622 A4 2.25197 0.00028 0.00000 0.00123 0.00123 2.25319 A5 2.03539 0.00030 0.00000 0.00131 0.00131 2.03670 A6 1.99581 -0.00057 0.00000 -0.00253 -0.00253 1.99328 A7 1.88839 -0.00004 0.00000 -0.00020 -0.00020 1.88818 A8 1.90863 0.00022 0.00000 0.00030 0.00030 1.90893 A9 2.03717 -0.00006 0.00000 0.00036 0.00036 2.03752 A10 1.85100 0.00045 0.00000 0.00007 0.00007 1.85108 A11 1.85413 -0.00041 0.00000 -0.00006 -0.00006 1.85407 A12 1.91481 -0.00013 0.00000 -0.00049 -0.00049 1.91432 A13 1.93275 -0.00002 0.00000 -0.00007 -0.00007 1.93267 A14 1.95268 0.00005 0.00000 0.00024 0.00024 1.95292 A15 1.94423 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87942 -0.00001 0.00000 -0.00005 -0.00005 1.87937 A17 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A18 1.88164 -0.00002 0.00000 -0.00010 -0.00010 1.88153 A19 1.91805 0.00001 0.00000 0.00003 0.00003 1.91808 A20 1.97760 0.00002 0.00000 0.00011 0.00011 1.97771 A21 1.87192 -0.00001 0.00000 -0.00003 -0.00003 1.87189 A22 1.90750 -0.00001 0.00000 -0.00002 -0.00002 1.90748 A23 1.92375 0.00000 0.00000 0.00001 0.00001 1.92375 A24 1.86389 -0.00002 0.00000 -0.00010 -0.00010 1.86379 A25 1.94230 0.00001 0.00000 0.00003 0.00003 1.94233 A26 1.91984 0.00003 0.00000 0.00014 0.00014 1.91998 A27 1.96306 -0.00002 0.00000 -0.00007 -0.00007 1.96298 A28 1.88179 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87372 -0.00001 0.00000 -0.00003 -0.00003 1.87368 A31 1.90988 0.00001 0.00000 0.00003 0.00003 1.90991 A32 1.95962 -0.00001 0.00000 -0.00007 -0.00007 1.95955 A33 1.96182 0.00003 0.00000 0.00015 0.00015 1.96197 A34 1.87431 0.00000 0.00000 -0.00001 -0.00001 1.87431 A35 1.87482 -0.00002 0.00000 -0.00007 -0.00007 1.87475 A36 1.87943 -0.00001 0.00000 -0.00004 -0.00004 1.87939 A37 2.10155 0.00001 0.00000 0.00002 0.00002 2.10158 A38 2.13649 0.00000 0.00000 -0.00002 -0.00002 2.13647 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09397 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12200 A53 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09035 A54 2.07084 0.00000 0.00000 0.00000 0.00000 2.07083 A55 1.94470 0.00010 0.00000 0.00045 0.00045 1.94515 A56 1.94439 0.00008 0.00000 0.00034 0.00034 1.94473 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88414 -0.00001 0.00000 -0.00006 -0.00006 1.88409 A60 1.88270 0.00000 0.00000 -0.00002 -0.00002 1.88268 D1 3.12102 -0.00035 0.00000 -0.00015 -0.00015 3.12086 D2 -0.02617 0.00036 0.00000 0.00017 0.00017 -0.02600 D3 0.01354 -0.00037 0.00000 -0.00023 -0.00023 0.01331 D4 -3.13365 0.00034 0.00000 0.00009 0.00009 -3.13356 D5 2.15837 -0.00008 0.00000 -0.00034 -0.00034 2.15803 D6 -2.05224 -0.00005 0.00000 -0.00022 -0.00022 -2.05246 D7 0.05204 -0.00007 0.00000 -0.00029 -0.00029 0.05175 D8 -1.01602 -0.00005 0.00000 -0.00021 -0.00021 -1.01623 D9 1.05654 -0.00002 0.00000 -0.00008 -0.00008 1.05646 D10 -3.12236 -0.00004 0.00000 -0.00016 -0.00016 -3.12252 D11 -1.39626 0.00125 0.00000 0.00000 0.00000 -1.39626 D12 2.87823 0.00062 0.00000 -0.00013 -0.00013 2.87810 D13 0.69230 0.00064 0.00000 0.00000 0.00000 0.69230 D14 1.75082 0.00054 0.00000 -0.00033 -0.00033 1.75050 D15 -0.25787 -0.00008 0.00000 -0.00046 -0.00046 -0.25833 D16 -2.44380 -0.00006 0.00000 -0.00032 -0.00032 -2.44412 D17 0.96855 0.00008 0.00000 -0.00021 -0.00021 0.96834 D18 3.06533 0.00009 0.00000 -0.00017 -0.00017 3.06517 D19 -1.11030 0.00010 0.00000 -0.00015 -0.00015 -1.11045 D20 -1.06400 -0.00022 0.00000 -0.00016 -0.00016 -1.06415 D21 1.03278 -0.00021 0.00000 -0.00012 -0.00012 1.03267 D22 3.14034 -0.00021 0.00000 -0.00010 -0.00010 3.14024 D23 -3.05957 0.00008 0.00000 0.00011 0.00011 -3.05945 D24 -0.96278 0.00009 0.00000 0.00015 0.00015 -0.96263 D25 1.14477 0.00010 0.00000 0.00017 0.00017 1.14494 D26 1.05020 0.00013 0.00000 -0.00010 -0.00010 1.05010 D27 -1.08926 0.00012 0.00000 -0.00017 -0.00017 -1.08942 D28 3.14151 0.00014 0.00000 -0.00009 -0.00009 3.14142 D29 -3.12617 -0.00026 0.00000 -0.00018 -0.00018 -3.12635 D30 1.01755 -0.00028 0.00000 -0.00025 -0.00025 1.01731 D31 -1.03486 -0.00026 0.00000 -0.00017 -0.00017 -1.03504 D32 -1.13261 -0.00002 0.00000 -0.00036 -0.00036 -1.13298 D33 3.01111 -0.00003 0.00000 -0.00043 -0.00043 3.01068 D34 0.95870 -0.00001 0.00000 -0.00035 -0.00035 0.95834 D35 -3.06721 -0.00011 0.00000 -0.00048 -0.00048 -3.06770 D36 -0.98287 -0.00010 0.00000 -0.00047 -0.00047 -0.98333 D37 1.10474 -0.00010 0.00000 -0.00046 -0.00046 1.10428 D38 -0.88685 -0.00008 0.00000 -0.00034 -0.00034 -0.88719 D39 1.19750 -0.00007 0.00000 -0.00033 -0.00033 1.19717 D40 -2.99808 -0.00007 0.00000 -0.00032 -0.00032 -2.99840 D41 1.15650 -0.00011 0.00000 -0.00047 -0.00047 1.15603 D42 -3.04234 -0.00010 0.00000 -0.00045 -0.00045 -3.04279 D43 -0.95473 -0.00010 0.00000 -0.00045 -0.00045 -0.95518 D44 -2.92290 0.00006 0.00000 0.00028 0.00028 -2.92262 D45 -0.84347 0.00006 0.00000 0.00025 0.00025 -0.84322 D46 1.27882 0.00006 0.00000 0.00026 0.00026 1.27908 D47 1.21499 0.00004 0.00000 0.00019 0.00019 1.21518 D48 -2.98876 0.00004 0.00000 0.00016 0.00016 -2.98860 D49 -0.86647 0.00004 0.00000 0.00016 0.00016 -0.86631 D50 -0.86581 0.00006 0.00000 0.00025 0.00025 -0.86556 D51 1.21362 0.00005 0.00000 0.00022 0.00022 1.21384 D52 -2.94728 0.00005 0.00000 0.00022 0.00022 -2.94705 D53 1.25088 -0.00004 0.00000 -0.00017 -0.00017 1.25071 D54 -1.88213 -0.00011 0.00000 -0.00050 -0.00050 -1.88263 D55 -2.94464 -0.00003 0.00000 -0.00014 -0.00014 -2.94479 D56 0.20553 -0.00011 0.00000 -0.00048 -0.00048 0.20506 D57 -0.87440 -0.00005 0.00000 -0.00023 -0.00023 -0.87462 D58 2.27578 -0.00013 0.00000 -0.00056 -0.00056 2.27522 D59 -3.13075 -0.00007 0.00000 -0.00029 -0.00029 -3.13104 D60 0.01393 -0.00007 0.00000 -0.00030 -0.00030 0.01363 D61 0.00270 0.00000 0.00000 0.00002 0.00002 0.00272 D62 -3.13581 0.00000 0.00000 0.00002 0.00002 -3.13579 D63 3.13269 0.00007 0.00000 0.00031 0.00031 3.13299 D64 -0.01371 0.00008 0.00000 0.00034 0.00034 -0.01337 D65 -0.00058 0.00000 0.00000 -0.00002 -0.00002 -0.00060 D66 3.13620 0.00000 0.00000 0.00002 0.00002 3.13622 D67 -0.00235 -0.00001 0.00000 -0.00002 -0.00002 -0.00238 D68 -3.14145 -0.00001 0.00000 -0.00003 -0.00003 -3.14148 D69 3.13620 0.00000 0.00000 -0.00002 -0.00002 3.13618 D70 -0.00290 -0.00001 0.00000 -0.00002 -0.00002 -0.00292 D71 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00017 D72 -3.14018 0.00000 0.00000 0.00002 0.00002 -3.14016 D73 3.13890 0.00001 0.00000 0.00002 0.00002 3.13893 D74 -0.00108 0.00001 0.00000 0.00002 0.00002 -0.00106 D75 0.00227 0.00000 0.00000 -0.00002 -0.00002 0.00225 D76 -3.13836 0.00000 0.00000 -0.00002 -0.00002 -3.13838 D77 -3.14093 0.00000 0.00000 -0.00002 -0.00002 -3.14095 D78 0.00162 0.00000 0.00000 -0.00002 -0.00002 0.00160 D79 -0.00188 0.00000 0.00000 0.00002 0.00002 -0.00187 D80 -3.13872 0.00000 0.00000 -0.00002 -0.00002 -3.13874 D81 3.13875 0.00000 0.00000 0.00002 0.00002 3.13877 D82 0.00191 0.00000 0.00000 -0.00002 -0.00002 0.00190 Item Value Threshold Converged? Maximum Force 0.011271 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.029401 0.001800 NO RMS Displacement 0.008502 0.001200 NO Predicted change in Energy=-3.997862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356399 0.691097 0.305869 2 6 0 0.447651 -0.185566 0.954738 3 6 0 1.521741 0.087798 1.994740 4 1 0 2.433910 0.418043 1.469098 5 6 0 1.893914 -1.234893 2.708714 6 1 0 2.199197 -1.997351 1.980080 7 1 0 2.719707 -1.099596 3.413916 8 1 0 1.040962 -1.643067 3.265240 9 14 0 1.134085 1.445180 3.304700 10 6 0 -0.408184 0.966220 4.291544 11 1 0 -0.693408 1.758463 4.993594 12 1 0 -1.251886 0.800809 3.611832 13 1 0 -0.267249 0.044814 4.867930 14 6 0 0.885005 3.169414 2.549200 15 1 0 0.892645 3.921891 3.347044 16 1 0 1.681236 3.432635 1.842858 17 1 0 -0.070563 3.260250 2.022151 18 6 0 2.639453 1.563082 4.455829 19 6 0 3.844402 2.131129 3.998021 20 6 0 4.970023 2.219422 4.817831 21 6 0 4.917907 1.740338 6.128419 22 6 0 3.736058 1.175503 6.608742 23 6 0 2.614966 1.089093 5.779958 24 1 0 1.704703 0.647077 6.178502 25 1 0 3.685724 0.802669 7.628924 26 1 0 5.792383 1.808571 6.770595 27 1 0 5.886258 2.663397 4.436105 28 1 0 3.910298 2.516852 2.981941 29 6 0 -1.375409 0.305153 -0.731354 30 1 0 -2.379353 0.659063 -0.459425 31 1 0 -1.142281 0.750855 -1.708474 32 1 0 -1.424041 -0.781711 -0.860596 33 1 0 -0.266537 1.759059 0.500919 34 1 0 0.316956 -1.245065 0.712227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596856 1.519869 0.000000 4 H 3.035372 2.138722 1.103365 0.000000 5 C 3.814054 2.503836 1.548478 2.135519 0.000000 6 H 4.069620 2.720626 2.192489 2.479985 1.097929 7 H 4.725353 3.470626 2.204334 2.483390 1.094326 8 H 4.019803 2.795487 2.200275 3.068322 1.097202 9 Si 3.432662 2.941572 1.925814 2.472648 2.848742 10 C 3.995495 3.632264 3.125947 4.042796 3.556671 11 H 4.819502 4.625324 4.085478 4.898868 4.568926 12 H 3.426853 3.304771 3.288826 4.280526 3.854317 13 H 4.608474 3.984625 3.384901 4.357478 3.312172 14 C 3.565904 3.740251 3.195186 3.337029 4.521201 15 H 4.609434 4.774134 4.113971 4.263699 5.291732 16 H 3.745707 3.924522 3.352081 3.129533 4.751921 17 H 3.102882 3.644389 3.549738 3.828367 4.953469 18 C 5.192076 4.485466 3.079400 3.205296 3.381849 19 C 5.775154 5.115326 3.685525 3.364461 4.098392 20 C 7.145932 6.415552 4.940072 4.570651 5.083612 21 C 7.925989 7.103469 5.599298 5.443159 5.448937 22 C 7.530542 6.680860 5.232143 5.355864 4.941024 23 C 6.241238 5.441025 4.065170 4.366532 3.918336 24 H 6.223977 5.437020 4.224942 4.771025 3.951840 25 H 8.365305 7.483748 6.077655 6.297494 5.618782 26 H 8.991604 8.146591 6.633871 6.427968 6.399969 27 H 7.740773 7.057971 5.625210 5.075771 5.841177 28 H 5.357186 4.837617 3.546840 2.978828 4.268026 29 C 1.504383 2.531256 3.984006 4.400641 4.989417 30 H 2.163110 3.271881 4.644115 5.190837 5.646679 31 H 2.163045 3.239980 4.609821 4.795506 5.716050 32 H 2.160941 2.674707 4.193641 4.663762 4.894301 33 H 1.089340 2.120751 2.867499 3.166719 4.301820 34 H 2.089798 1.094729 2.207458 2.796476 2.544182 6 7 8 9 10 6 H 0.000000 7 H 1.769967 0.000000 8 H 1.765973 1.770776 0.000000 9 Si 3.839284 3.000335 3.089903 0.000000 10 C 4.574283 3.849874 3.156217 1.892580 0.000000 11 H 5.617345 4.723689 4.191140 2.508036 1.096300 12 H 4.733105 4.407296 3.368948 2.490462 1.095994 13 H 4.312014 3.513649 2.670014 2.523579 1.095935 14 C 5.361572 4.726342 4.867957 1.898895 3.092274 15 H 6.213944 5.343965 5.567536 2.488812 3.364555 16 H 5.456360 4.907928 5.309979 2.527119 4.055237 17 H 5.726775 5.360119 5.179120 2.527961 3.244489 18 C 4.358881 2.860398 3.775191 1.898719 3.109876 19 C 4.880895 3.470403 4.758235 2.880458 4.419011 20 C 5.788910 4.248620 5.724236 4.195645 5.547307 21 C 6.210509 4.501759 5.888627 4.730520 5.686881 22 C 5.818373 4.051661 5.136817 4.214224 4.752679 23 C 4.913051 3.224822 4.033112 2.906322 3.371930 24 H 4.986408 3.424037 3.764626 3.036661 2.850746 25 H 6.477601 4.724203 5.658456 5.061877 5.284405 26 H 7.095425 5.400561 6.839395 5.817579 6.730697 27 H 6.430323 5.023149 6.587370 5.034607 6.520836 28 H 4.930479 3.831815 5.061450 2.993328 4.771668 29 C 5.042936 5.993876 5.060353 4.887428 5.157716 30 H 5.828451 6.640487 5.556212 5.208730 5.152821 31 H 5.685380 6.676676 5.935928 5.549401 6.048595 32 H 4.761836 5.961808 4.882694 5.371475 5.534599 33 H 4.730579 5.057184 4.574438 3.149833 3.875241 34 H 2.390861 3.618494 2.683368 3.824400 4.269324 11 12 13 14 15 11 H 0.000000 12 H 1.771514 0.000000 13 H 1.770310 1.766019 0.000000 14 C 3.233764 3.362406 4.057995 0.000000 15 H 3.147557 3.796087 4.323214 1.096738 0.000000 16 H 4.285898 4.319604 4.942164 1.096444 1.767434 17 H 3.387148 3.157762 4.298392 1.095053 1.766601 18 C 3.381617 4.054123 3.305130 3.048545 3.137631 19 C 4.660662 5.281197 4.692028 3.454729 3.513328 20 C 5.684878 6.494540 5.671018 4.768286 4.656891 21 C 5.724947 6.729210 5.599060 5.578294 5.357048 22 C 4.750655 5.831077 4.509474 5.346407 5.125068 23 C 3.465799 4.442569 3.198355 4.214059 4.112202 24 H 2.896571 3.918270 2.443135 4.495099 4.404657 25 H 5.199549 6.365298 4.880925 6.264910 5.988767 26 H 6.725009 7.785570 6.591670 6.614713 6.339894 27 H 6.664961 7.423055 6.701425 5.369264 5.263652 28 H 5.080946 5.476286 5.207670 3.124980 3.348681 29 C 5.945776 4.373122 5.713823 4.906679 5.904083 30 H 5.812616 4.226868 5.763593 5.099972 5.986754 31 H 6.792236 5.321670 6.671827 5.299727 6.305130 32 H 6.423227 4.747275 5.902316 5.706995 6.722733 33 H 4.512908 3.401019 4.691420 2.740548 3.757921 34 H 5.326548 3.880022 4.390325 4.815057 5.828474 16 17 18 19 20 16 H 0.000000 17 H 1.769368 0.000000 18 C 3.352764 4.018378 0.000000 19 C 3.319327 4.528347 1.408605 0.000000 20 C 4.597659 5.857189 2.448139 1.395316 0.000000 21 C 5.630803 6.637500 2.832018 2.417380 1.396380 22 C 5.659557 6.314535 2.446997 2.782234 2.412426 23 C 4.675980 5.103636 1.406620 2.402635 2.783815 24 H 5.153415 5.220679 2.163429 3.396354 3.871177 25 H 6.664327 7.182291 3.426578 3.869553 3.399832 26 H 6.619796 7.683048 3.919104 3.403798 2.158324 27 H 4.999886 6.455008 3.428239 2.155087 1.087342 28 H 2.665499 4.161862 2.167273 1.088827 2.140555 29 C 5.074524 4.244646 6.678950 7.276510 8.644211 30 H 5.429696 4.272576 7.082753 7.795571 9.181366 31 H 5.270309 4.622036 7.277353 7.703003 9.061436 32 H 5.891700 5.145832 7.090446 7.736103 9.062858 33 H 2.897495 2.146189 4.911670 5.409989 6.802149 34 H 5.002046 4.707859 5.224389 5.885406 7.107017 21 22 23 24 25 21 C 0.000000 22 C 1.395176 0.000000 23 C 2.418488 1.396853 0.000000 24 H 3.394468 2.142603 1.087564 0.000000 25 H 2.156157 1.087341 2.155745 2.460158 0.000000 26 H 1.087085 2.157647 3.405142 4.290545 2.487284 27 H 2.157235 3.399637 3.871140 4.958517 4.301017 28 H 3.393903 3.870822 3.397835 4.310303 4.958156 29 C 9.419239 8.986747 7.676902 7.572985 9.785542 30 H 9.890341 9.360767 8.003627 7.793698 10.110745 31 H 9.955996 9.651664 8.384982 8.385731 10.511866 32 H 9.768694 9.286998 7.994401 7.834499 10.034536 33 H 7.651638 7.325763 6.051459 6.112056 8.206309 34 H 7.708211 7.233139 6.034156 5.948630 7.961313 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289266 2.457740 0.000000 29 C 10.484119 9.219314 6.827801 0.000000 30 H 10.971410 9.813454 7.406355 1.098682 0.000000 31 H 11.004679 9.529640 7.116692 1.098983 1.760368 32 H 10.817644 9.662520 7.355324 1.095601 1.774652 33 H 8.719048 7.359375 4.916876 2.204980 2.568315 34 H 8.718304 7.756318 5.675890 2.711309 3.502650 31 32 33 34 31 H 0.000000 32 H 1.773991 0.000000 33 H 2.581632 3.106293 0.000000 34 H 3.460182 2.391556 3.067552 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2612969 0.3022060 0.2980621 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5471718545 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000806 0.000207 0.000750 Rot= 1.000000 -0.000054 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936933266 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011318620 -0.011121818 0.007064031 2 6 -0.012182341 0.011442893 -0.006231454 3 6 0.000674712 -0.001595265 -0.001310588 4 1 -0.000514149 0.001608395 0.000057350 5 6 -0.000101371 -0.000048051 -0.000091974 6 1 -0.000004712 -0.000025145 -0.000009680 7 1 -0.000000128 0.000051107 -0.000055705 8 1 0.000022228 0.000025377 0.000003396 9 14 -0.000200813 0.000201080 -0.000035265 10 6 -0.000036778 -0.000037217 -0.000072805 11 1 0.000097119 -0.000061445 0.000110646 12 1 0.000001179 0.000132677 -0.000002625 13 1 -0.000046069 -0.000085746 -0.000101573 14 6 0.000008952 -0.000037096 -0.000039319 15 1 0.000078492 -0.000003941 -0.000005080 16 1 -0.000035613 -0.000026816 -0.000054621 17 1 -0.000036892 -0.000015521 0.000050260 18 6 0.000039860 -0.000208278 -0.000035901 19 6 0.000010186 -0.000014414 -0.000007971 20 6 -0.000006873 0.000028380 0.000007896 21 6 0.000003481 0.000001119 0.000003197 22 6 -0.000009674 0.000017908 0.000013498 23 6 -0.000075212 0.000188126 0.000077957 24 1 0.000012787 -0.000044579 -0.000016116 25 1 -0.000000766 -0.000005849 -0.000000713 26 1 -0.000004879 0.000008741 0.000005091 27 1 0.000001539 -0.000008409 -0.000000642 28 1 0.000007798 -0.000022836 -0.000008229 29 6 0.000806933 -0.000568301 0.000741329 30 1 0.000024132 -0.000006868 0.000134424 31 1 0.000071704 0.000081688 0.000017203 32 1 -0.000012011 0.000001941 -0.000088271 33 1 0.000465106 -0.000577715 0.000299613 34 1 -0.000376547 0.000725879 -0.000417358 ------------------------------------------------------------------- Cartesian Forces: Max 0.012182341 RMS 0.002486833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019322166 RMS 0.001476871 Search for a local minimum. Step number 66 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845803 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01932 0.00000 -0.05000 -0.05000 2.51061 R2 2.84287 -0.00103 0.00000 -0.00267 -0.00267 2.84021 R3 2.05855 -0.00048 0.00000 -0.00123 -0.00123 2.05732 R4 2.87214 -0.00111 0.00000 -0.00288 -0.00288 2.86925 R5 2.06874 -0.00056 0.00000 -0.00146 -0.00146 2.06728 R6 2.08506 0.00003 0.00000 0.00007 0.00007 2.08513 R7 2.92620 -0.00009 0.00000 -0.00023 -0.00023 2.92596 R8 3.63926 -0.00004 0.00000 -0.00011 -0.00011 3.63915 R9 2.07479 0.00002 0.00000 0.00006 0.00006 2.07484 R10 2.06798 -0.00003 0.00000 -0.00008 -0.00008 2.06790 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57646 -0.00004 0.00000 -0.00009 -0.00009 3.57636 R13 3.58839 -0.00006 0.00000 -0.00015 -0.00015 3.58825 R14 3.58806 0.00000 0.00000 0.00001 0.00001 3.58807 R15 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R16 2.07113 -0.00002 0.00000 -0.00005 -0.00005 2.07107 R17 2.07102 0.00001 0.00000 0.00003 0.00003 2.07105 R18 2.07254 -0.00001 0.00000 -0.00002 -0.00002 2.07252 R19 2.07198 0.00000 0.00000 0.00001 0.00001 2.07199 R20 2.06935 0.00001 0.00000 0.00002 0.00002 2.06937 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65813 0.00001 0.00000 0.00003 0.00003 2.65815 R23 2.63677 0.00000 0.00000 0.00000 0.00000 2.63677 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63878 0.00000 0.00000 0.00001 0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 0.00001 0.00000 0.00002 0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00001 0.00000 0.00001 0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07621 0.00001 0.00000 0.00003 0.00003 2.07624 R33 2.07678 0.00003 0.00000 0.00008 0.00008 2.07686 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17259 -0.00082 0.00000 -0.00212 -0.00212 2.17046 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01622 0.00107 0.00000 0.00277 0.00277 2.01899 A4 2.25319 -0.00047 0.00000 -0.00123 -0.00123 2.25197 A5 2.03670 -0.00050 0.00000 -0.00130 -0.00130 2.03540 A6 1.99328 0.00098 0.00000 0.00253 0.00253 1.99581 A7 1.88818 0.00007 0.00000 0.00015 0.00015 1.88834 A8 1.90893 0.00006 0.00000 -0.00023 -0.00023 1.90869 A9 2.03752 -0.00026 0.00000 -0.00033 -0.00033 2.03719 A10 1.85108 0.00044 0.00000 0.00002 0.00002 1.85109 A11 1.85407 -0.00045 0.00000 -0.00014 -0.00014 1.85394 A12 1.91432 0.00020 0.00000 0.00056 0.00056 1.91489 A13 1.93267 0.00003 0.00000 0.00009 0.00009 1.93276 A14 1.95292 -0.00009 0.00000 -0.00024 -0.00024 1.95267 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87937 0.00002 0.00000 0.00006 0.00006 1.87943 A17 1.86965 0.00000 0.00000 -0.00001 -0.00001 1.86964 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1.94470 A56 1.94473 -0.00013 0.00000 -0.00035 -0.00035 1.94438 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88409 0.00002 0.00000 0.00005 0.00005 1.88414 A60 1.88268 0.00001 0.00000 0.00002 0.00002 1.88271 D1 3.12086 -0.00032 0.00000 -0.00001 -0.00001 3.12086 D2 -0.02600 0.00034 0.00000 0.00006 0.00006 -0.02594 D3 0.01331 -0.00034 0.00000 -0.00006 -0.00006 0.01324 D4 -3.13356 0.00032 0.00000 0.00001 0.00001 -3.13355 D5 2.15803 -0.00003 0.00000 -0.00006 -0.00006 2.15797 D6 -2.05246 -0.00007 0.00000 -0.00019 -0.00019 -2.05265 D7 0.05175 -0.00004 0.00000 -0.00011 -0.00011 0.05163 D8 -1.01623 -0.00003 0.00000 -0.00007 -0.00007 -1.01630 D9 1.05646 -0.00007 0.00000 -0.00019 -0.00019 1.05627 D10 -3.12252 -0.00004 0.00000 -0.00012 -0.00012 -3.12263 D11 -1.39626 0.00124 0.00000 0.00000 0.00000 -1.39626 D12 2.87810 0.00065 0.00000 0.00002 0.00002 2.87812 D13 0.69230 0.00053 0.00000 -0.00028 -0.00028 0.69202 D14 1.75050 0.00059 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0.00002 0.00002 -1.13295 D33 3.01068 0.00006 0.00000 -0.00001 -0.00001 3.01067 D34 0.95834 0.00007 0.00000 0.00001 0.00001 0.95835 D35 -3.06770 -0.00007 0.00000 -0.00019 -0.00019 -3.06788 D36 -0.98333 -0.00007 0.00000 -0.00017 -0.00017 -0.98350 D37 1.10428 -0.00007 0.00000 -0.00018 -0.00018 1.10410 D38 -0.88719 -0.00012 0.00000 -0.00031 -0.00031 -0.88750 D39 1.19717 -0.00011 0.00000 -0.00029 -0.00029 1.19688 D40 -2.99840 -0.00012 0.00000 -0.00030 -0.00030 -2.99870 D41 1.15603 -0.00009 0.00000 -0.00023 -0.00023 1.15579 D42 -3.04279 -0.00008 0.00000 -0.00022 -0.00022 -3.04301 D43 -0.95518 -0.00009 0.00000 -0.00023 -0.00023 -0.95541 D44 -2.92262 0.00005 0.00000 0.00013 0.00013 -2.92248 D45 -0.84322 0.00006 0.00000 0.00014 0.00014 -0.84307 D46 1.27908 0.00004 0.00000 0.00012 0.00012 1.27919 D47 1.21518 0.00004 0.00000 0.00011 0.00011 1.21529 D48 -2.98860 0.00005 0.00000 0.00012 0.00012 -2.98848 D49 -0.86631 0.00004 0.00000 0.00009 0.00009 -0.86622 D50 -0.86556 0.00004 0.00000 0.00010 0.00010 -0.86546 D51 1.21384 0.00004 0.00000 0.00012 0.00012 1.21396 D52 -2.94705 0.00003 0.00000 0.00009 0.00009 -2.94697 D53 1.25071 -0.00007 0.00000 -0.00019 -0.00019 1.25052 D54 -1.88263 -0.00014 0.00000 -0.00037 -0.00037 -1.88300 D55 -2.94479 -0.00005 0.00000 -0.00012 -0.00012 -2.94491 D56 0.20506 -0.00012 0.00000 -0.00031 -0.00031 0.20475 D57 -0.87462 -0.00001 0.00000 -0.00003 -0.00003 -0.87465 D58 2.27522 -0.00008 0.00000 -0.00021 -0.00021 2.27501 D59 -3.13104 -0.00006 0.00000 -0.00017 -0.00017 -3.13121 D60 0.01363 -0.00006 0.00000 -0.00016 -0.00016 0.01346 D61 0.00272 0.00000 0.00000 0.00001 0.00001 0.00273 D62 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 D63 3.13299 0.00007 0.00000 0.00017 0.00017 3.13317 D64 -0.01337 0.00007 0.00000 0.00019 0.00019 -0.01318 D65 -0.00060 0.00000 0.00000 -0.00001 -0.00001 -0.00061 D66 3.13622 0.00000 0.00000 0.00001 0.00001 3.13623 D67 -0.00238 0.00000 0.00000 -0.00001 -0.00001 -0.00239 D68 -3.14148 -0.00001 0.00000 -0.00001 -0.00001 -3.14149 D69 3.13618 0.00000 0.00000 -0.00001 -0.00001 3.13617 D70 -0.00292 -0.00001 0.00000 -0.00001 -0.00001 -0.00294 D71 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D72 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14015 D73 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D74 -0.00106 0.00001 0.00000 0.00001 0.00001 -0.00104 D75 0.00225 0.00000 0.00000 -0.00001 -0.00001 0.00225 D76 -3.13838 0.00000 0.00000 -0.00001 -0.00001 -3.13839 D77 -3.14095 0.00000 0.00000 -0.00001 -0.00001 -3.14096 D78 0.00160 0.00000 0.00000 -0.00001 -0.00001 0.00159 D79 -0.00187 0.00000 0.00000 0.00001 0.00001 -0.00186 D80 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D81 3.13877 0.00000 0.00000 0.00001 0.00001 3.13878 D82 0.00190 0.00000 0.00000 -0.00001 -0.00001 0.00189 Item Value Threshold Converged? Maximum Force 0.019322 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.029648 0.001800 NO RMS Displacement 0.008453 0.001200 NO Predicted change in Energy=-1.655913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343892 0.683149 0.318718 2 6 0 0.443704 -0.179071 0.952223 3 6 0 1.517626 0.091785 1.990826 4 1 0 2.429722 0.422322 1.465162 5 6 0 1.889277 -1.232299 2.702217 6 1 0 2.193596 -1.993788 1.972123 7 1 0 2.715601 -1.098557 3.407031 8 1 0 1.036433 -1.640808 3.258598 9 14 0 1.131354 1.447779 3.302545 10 6 0 -0.410789 0.968716 4.289442 11 1 0 -0.695057 1.760257 4.992676 12 1 0 -1.254841 0.804882 3.609828 13 1 0 -0.270325 0.046425 4.864556 14 6 0 0.883207 3.172904 2.548971 15 1 0 0.891757 3.924541 3.347584 16 1 0 1.679303 3.436289 1.842526 17 1 0 -0.072560 3.264855 2.022457 18 6 0 2.637207 1.563352 4.453286 19 6 0 3.842427 2.130996 3.995653 20 6 0 4.968339 2.217771 4.815228 21 6 0 4.916257 1.737539 6.125405 22 6 0 3.734148 1.173071 6.605553 23 6 0 2.612756 1.088178 5.777004 24 1 0 1.702304 0.646415 6.175396 25 1 0 3.683847 0.799345 7.625410 26 1 0 5.790957 1.804599 6.767398 27 1 0 5.884774 2.661455 4.433646 28 1 0 3.908303 2.517601 2.979904 29 6 0 -1.362555 0.298470 -0.717270 30 1 0 -2.366193 0.652237 -0.443967 31 1 0 -1.129822 0.745412 -1.693965 32 1 0 -1.411467 -0.788232 -0.847874 33 1 0 -0.251865 1.749740 0.516608 34 1 0 0.310342 -1.236701 0.706513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571168 1.518343 0.000000 4 H 3.012524 2.137533 1.103402 0.000000 5 C 3.786430 2.502288 1.548354 2.135452 0.000000 6 H 4.042102 2.719469 2.192464 2.479990 1.097958 7 H 4.698154 3.468869 2.204018 2.483074 1.094285 8 H 3.993617 2.794167 2.200153 3.068253 1.097171 9 Si 3.415294 2.939986 1.925755 2.472508 2.849151 10 C 3.981542 3.631061 3.125928 4.042723 3.557254 11 H 4.809300 4.624179 4.085446 4.898742 4.569506 12 H 3.417024 3.303950 3.288806 4.280414 3.854782 13 H 4.590803 3.983345 3.384841 4.357457 3.312813 14 C 3.560713 3.738784 3.194888 3.336473 4.521225 15 H 4.605158 4.772645 4.113700 4.263143 5.291932 16 H 3.741000 3.923031 3.351692 3.128823 4.751723 17 H 3.105085 3.643152 3.549375 3.827791 4.953309 18 C 5.172655 4.483853 3.079397 3.205290 3.382500 19 C 5.756854 5.113725 3.685432 3.364325 4.098721 20 C 7.126954 6.414046 4.940090 4.570684 5.084134 21 C 7.905600 7.102037 5.599459 5.443391 5.449840 22 C 7.509642 6.679480 5.232386 5.356190 4.942205 23 C 6.220829 5.439598 4.065373 4.366789 3.919484 24 H 6.203946 5.435718 4.225204 4.771337 3.953163 25 H 8.344095 7.482463 6.077968 6.297907 5.620132 26 H 8.971037 8.145202 6.634059 6.428242 6.400902 27 H 7.722863 7.056496 5.625172 5.075726 5.841503 28 H 5.341188 4.836008 3.546575 2.978395 4.267941 29 C 1.502972 2.505559 3.958781 4.377182 4.960903 30 H 2.161561 3.245912 4.618048 5.167053 5.617737 31 H 2.161586 3.214493 4.584091 4.770202 5.687944 32 H 2.160004 2.655765 4.172797 4.644385 4.867777 33 H 1.088689 2.096160 2.837821 3.138902 4.272462 34 H 2.065001 1.093956 2.207231 2.796369 2.544777 6 7 8 9 10 6 H 0.000000 7 H 1.769996 0.000000 8 H 1.765967 1.770783 0.000000 9 Si 3.839631 3.000764 3.090358 0.000000 10 C 4.574846 3.850530 3.157010 1.892531 0.000000 11 H 5.617910 4.724371 4.191937 2.507980 1.096304 12 H 4.733534 4.407790 3.369673 2.490314 1.095965 13 H 4.312719 3.514415 2.670856 2.523565 1.095951 14 C 5.361398 4.726449 4.868150 1.898818 3.092266 15 H 6.213960 5.344292 5.567941 2.488731 3.364613 16 H 5.455917 4.907792 5.309940 2.527068 4.055218 17 H 5.726371 5.360060 5.179135 2.527805 3.244360 18 C 4.359611 2.861216 3.775765 1.898725 3.109777 19 C 4.881307 3.470767 4.758503 2.880468 4.418942 20 C 5.789618 4.249221 5.724650 4.195659 5.547216 21 C 6.211717 4.502875 5.889384 4.730538 5.686762 22 C 5.819877 4.053181 5.137868 4.214246 4.752540 23 C 4.914400 3.226323 4.034170 2.906341 3.371786 24 H 4.987940 3.425718 3.765964 3.036683 2.850589 25 H 6.479359 4.725913 5.659699 5.061902 5.284260 26 H 7.096718 5.401685 6.840176 5.817597 6.730573 27 H 6.430799 5.023474 6.587611 5.034620 6.520757 28 H 4.930362 3.831655 5.061391 2.993336 4.771633 29 C 5.013332 5.965978 5.032243 4.868204 5.140258 30 H 5.799191 6.612117 5.526745 5.186721 5.131172 31 H 5.655840 6.648884 5.908857 5.529136 6.030591 32 H 4.733099 5.935757 4.856153 5.356460 5.520892 33 H 4.702425 5.027245 4.546871 3.125047 3.856103 34 H 2.391986 3.618999 2.683962 3.823595 4.268639 11 12 13 14 15 11 H 0.000000 12 H 1.771544 0.000000 13 H 1.770320 1.766032 0.000000 14 C 3.233912 3.362171 4.058010 0.000000 15 H 3.147766 3.795909 4.323358 1.096729 0.000000 16 H 4.286037 4.319359 4.942155 1.096451 1.767433 17 H 3.387258 3.157372 4.298247 1.095062 1.766650 18 C 3.381375 4.053977 3.305141 3.048539 3.137576 19 C 4.660500 5.281058 4.692031 3.454772 3.513296 20 C 5.684617 6.494399 5.671048 4.768282 4.656777 21 C 5.724547 6.729072 5.599129 5.578230 5.356852 22 C 4.750160 5.830947 4.509569 5.346313 5.124855 23 C 3.465328 4.442434 3.198433 4.213980 4.112041 24 H 2.895999 3.918157 2.443268 4.495000 4.404499 25 H 5.198985 6.365183 4.881053 6.264791 5.988523 26 H 6.724581 7.785432 6.591747 6.614636 6.339672 27 H 6.664747 7.422913 6.701441 5.369289 5.263567 28 H 5.080920 5.476154 5.207644 3.125113 3.348763 29 C 5.931767 4.357962 5.693265 4.896340 5.895198 30 H 5.794608 4.206145 5.739345 5.086259 5.974786 31 H 6.777175 5.305600 6.651429 5.286540 6.293716 32 H 6.412493 4.736418 5.884787 5.700411 6.716915 33 H 4.497967 3.386255 4.669718 2.728421 3.748607 34 H 5.325766 3.879059 4.390092 4.813257 5.826810 16 17 18 19 20 16 H 0.000000 17 H 1.769403 0.000000 18 C 3.352841 4.018317 0.000000 19 C 3.319466 4.528383 1.408617 0.000000 20 C 4.597772 5.857185 2.448151 1.395319 0.000000 21 C 5.630868 6.637406 2.832029 2.417387 1.396387 22 C 5.659591 6.314376 2.447009 2.782251 2.412444 23 C 4.676012 5.103476 1.406634 2.402659 2.783840 24 H 5.153415 5.220466 2.163441 3.396378 3.871202 25 H 6.664340 7.182089 3.426592 3.869571 3.399849 26 H 6.619855 7.682945 3.919114 3.403804 2.158328 27 H 5.000027 6.455056 3.428252 2.155089 1.087342 28 H 2.665719 4.162014 2.167286 1.088829 2.140558 29 C 5.064717 4.239060 6.658279 7.256833 8.623948 30 H 5.417105 4.262602 7.060257 7.774568 9.159989 31 H 5.257258 4.612721 7.255910 7.682112 9.040188 32 H 5.885379 5.143830 7.072765 7.719135 9.044817 33 H 2.886506 2.143666 4.886605 5.386309 6.778475 34 H 5.000141 4.705563 5.224262 5.885189 7.107170 21 22 23 24 25 21 C 0.000000 22 C 1.395187 0.000000 23 C 2.418505 1.396861 0.000000 24 H 3.394487 2.142614 1.087563 0.000000 25 H 2.156168 1.087341 2.155751 2.460171 0.000000 26 H 1.087085 2.157657 3.405158 4.290564 2.487294 27 H 2.157242 3.399655 3.871164 4.958542 4.301034 28 H 3.393912 3.870842 3.397861 4.310329 4.958176 29 C 9.397691 8.964656 7.655217 7.551375 9.763061 30 H 9.867552 9.337085 7.980004 7.769727 10.086598 31 H 9.933877 9.629283 8.363000 8.364064 10.489283 32 H 9.749165 9.267019 7.975231 7.815376 10.013949 33 H 7.626810 7.300417 6.026233 6.087526 8.180962 34 H 7.708758 7.233818 6.034572 5.949148 7.962233 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289274 2.457743 0.000000 29 C 10.462381 9.199968 6.809962 0.000000 30 H 10.948553 9.793187 7.387271 1.098696 0.000000 31 H 10.982428 9.509122 7.097070 1.099025 1.760622 32 H 10.797688 9.645203 7.340325 1.095615 1.774709 33 H 8.694313 7.337081 4.895348 2.205056 2.568579 34 H 8.719001 7.756380 5.675246 2.680017 3.472107 31 32 33 34 31 H 0.000000 32 H 1.774051 0.000000 33 H 2.581882 3.106089 0.000000 34 H 3.430034 2.362598 3.044826 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2621149 0.3031535 0.2990197 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6373695799 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000805 -0.000346 -0.000725 Rot= 1.000000 0.000065 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937157591 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004780729 0.006744751 -0.006036111 2 6 0.003935343 -0.006552610 0.006848285 3 6 0.001717611 -0.002014921 -0.000415554 4 1 -0.000525878 0.001538925 0.000081951 5 6 0.000125268 0.000068256 0.000076452 6 1 -0.000024323 0.000005831 0.000000103 7 1 0.000019698 -0.000033879 0.000010008 8 1 -0.000001291 0.000001008 0.000020144 9 14 0.000018006 0.000051080 0.000024699 10 6 -0.000027960 -0.000021450 -0.000055317 11 1 0.000076534 -0.000067499 0.000101189 12 1 -0.000057734 0.000133686 0.000019455 13 1 -0.000043485 -0.000077559 -0.000121289 14 6 -0.000016758 0.000007915 -0.000006484 15 1 0.000072614 0.000014461 -0.000007849 16 1 -0.000041428 -0.000033496 -0.000052220 17 1 -0.000027871 0.000044544 0.000063143 18 6 0.000032189 -0.000186072 -0.000019411 19 6 0.000001187 -0.000015292 0.000000614 20 6 -0.000011464 0.000023157 0.000012077 21 6 -0.000004998 -0.000001626 0.000001392 22 6 -0.000006472 0.000019265 0.000004713 23 6 -0.000064840 0.000195349 0.000064102 24 1 0.000012562 -0.000044138 -0.000015380 25 1 -0.000000231 -0.000005988 -0.000000488 26 1 -0.000004866 0.000008475 0.000005520 27 1 0.000001961 -0.000008265 -0.000000368 28 1 0.000007805 -0.000024215 -0.000006422 29 6 -0.000493307 0.000329584 -0.000407623 30 1 -0.000025845 -0.000063327 -0.000042878 31 1 -0.000081439 0.000019579 0.000007519 32 1 0.000065797 0.000005163 -0.000007829 33 1 -0.000217506 0.000344929 -0.000227061 34 1 0.000371850 -0.000405621 0.000080918 ------------------------------------------------------------------- Cartesian Forces: Max 0.006848285 RMS 0.001472656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011268621 RMS 0.000870266 Search for a local minimum. Step number 67 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00849245 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01127 0.00000 0.05000 0.05000 2.56061 R2 2.84021 0.00060 0.00000 0.00266 0.00266 2.84287 R3 2.05732 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86925 0.00065 0.00000 0.00287 0.00287 2.87213 R5 2.06728 0.00033 0.00000 0.00146 0.00146 2.06874 R6 2.08513 -0.00001 0.00000 -0.00006 -0.00006 2.08507 R7 2.92596 0.00005 0.00000 0.00020 0.00020 2.92617 R8 3.63915 0.00003 0.00000 0.00011 0.00011 3.63926 R9 2.07484 -0.00001 0.00000 -0.00005 -0.00005 2.07479 R10 2.06790 0.00002 0.00000 0.00008 0.00008 2.06797 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57636 0.00002 0.00000 0.00009 0.00009 3.57645 R13 3.58825 0.00004 0.00000 0.00016 0.00016 3.58840 R14 3.58807 0.00000 0.00000 -0.00001 -0.00001 3.58806 R15 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07171 R16 2.07107 0.00001 0.00000 0.00005 0.00005 2.07112 R17 2.07105 -0.00001 0.00000 -0.00002 -0.00002 2.07102 R18 2.07252 0.00000 0.00000 0.00002 0.00002 2.07253 R19 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R20 2.06937 0.00000 0.00000 -0.00001 -0.00001 2.06936 R21 2.66190 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65815 -0.00001 0.00000 -0.00003 -0.00003 2.65812 R23 2.63677 0.00000 0.00000 -0.00001 -0.00001 2.63676 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63879 0.00000 0.00000 -0.00001 -0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00000 0.00000 -0.00001 -0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07624 -0.00001 0.00000 -0.00003 -0.00003 2.07621 R33 2.07686 -0.00002 0.00000 -0.00008 -0.00008 2.07677 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07039 A1 2.17046 0.00048 0.00000 0.00213 0.00213 2.17259 A2 2.09328 0.00015 0.00000 0.00064 0.00064 2.09392 A3 2.01899 -0.00062 0.00000 -0.00277 -0.00277 2.01622 A4 2.25197 0.00028 0.00000 0.00122 0.00122 2.25319 A5 2.03540 0.00030 0.00000 0.00131 0.00131 2.03671 A6 1.99581 -0.00057 0.00000 -0.00253 -0.00253 1.99327 A7 1.88834 -0.00004 0.00000 -0.00020 -0.00020 1.88814 A8 1.90869 0.00022 0.00000 0.00029 0.00029 1.90899 A9 2.03719 -0.00006 0.00000 0.00035 0.00035 2.03754 A10 1.85109 0.00045 0.00000 0.00007 0.00007 1.85116 A11 1.85394 -0.00041 0.00000 -0.00005 -0.00005 1.85389 A12 1.91489 -0.00013 0.00000 -0.00049 -0.00049 1.91439 A13 1.93276 -0.00002 0.00000 -0.00008 -0.00008 1.93268 A14 1.95267 0.00005 0.00000 0.00024 0.00024 1.95291 A15 1.94423 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87943 -0.00001 0.00000 -0.00005 -0.00005 1.87938 A17 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A18 1.88163 -0.00002 0.00000 -0.00010 -0.00010 1.88153 A19 1.91814 0.00001 0.00000 0.00002 0.00002 1.91816 A20 1.97754 0.00002 0.00000 0.00011 0.00011 1.97764 A21 1.87192 -0.00001 0.00000 -0.00003 -0.00003 1.87190 A22 1.90757 -0.00001 0.00000 -0.00003 -0.00003 1.90754 A23 1.92369 0.00000 0.00000 0.00001 0.00001 1.92370 A24 1.86384 -0.00002 0.00000 -0.00009 -0.00009 1.86375 A25 1.94231 0.00001 0.00000 0.00003 0.00003 1.94234 A26 1.91988 0.00003 0.00000 0.00014 0.00014 1.92001 A27 1.96301 -0.00002 0.00000 -0.00007 -0.00007 1.96294 A28 1.88179 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87372 -0.00001 0.00000 -0.00003 -0.00003 1.87369 A31 1.90990 0.00001 0.00000 0.00003 0.00003 1.90993 A32 1.95957 -0.00001 0.00000 -0.00006 -0.00006 1.95951 A33 1.96185 0.00003 0.00000 0.00015 0.00015 1.96200 A34 1.87431 0.00000 0.00000 -0.00001 -0.00001 1.87430 A35 1.87483 -0.00002 0.00000 -0.00007 -0.00007 1.87476 A36 1.87943 -0.00001 0.00000 -0.00004 -0.00004 1.87938 A37 2.10157 0.00001 0.00000 0.00002 0.00002 2.10159 A38 2.13647 0.00000 0.00000 -0.00002 -0.00002 2.13645 A39 2.04512 0.00000 0.00000 0.00000 0.00000 2.04511 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09397 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A54 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 A55 1.94470 0.00010 0.00000 0.00045 0.00045 1.94515 A56 1.94438 0.00008 0.00000 0.00034 0.00034 1.94473 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88414 -0.00001 0.00000 -0.00006 -0.00006 1.88408 A60 1.88271 0.00000 0.00000 -0.00002 -0.00002 1.88269 D1 3.12086 -0.00035 0.00000 -0.00015 -0.00015 3.12071 D2 -0.02594 0.00035 0.00000 0.00017 0.00017 -0.02578 D3 0.01324 -0.00037 0.00000 -0.00022 -0.00022 0.01302 D4 -3.13355 0.00034 0.00000 0.00009 0.00009 -3.13346 D5 2.15797 -0.00008 0.00000 -0.00034 -0.00034 2.15763 D6 -2.05265 -0.00005 0.00000 -0.00021 -0.00021 -2.05286 D7 0.05163 -0.00006 0.00000 -0.00029 -0.00029 0.05135 D8 -1.01630 -0.00005 0.00000 -0.00021 -0.00021 -1.01651 D9 1.05627 -0.00002 0.00000 -0.00008 -0.00008 1.05619 D10 -3.12263 -0.00004 0.00000 -0.00016 -0.00016 -3.12279 D11 -1.39626 0.00124 0.00000 0.00000 0.00000 -1.39626 D12 2.87812 0.00061 0.00000 -0.00013 -0.00013 2.87799 D13 0.69202 0.00064 0.00000 0.00002 0.00002 0.69204 D14 1.75044 0.00054 0.00000 -0.00032 -0.00031 1.75012 D15 -0.25837 -0.00008 0.00000 -0.00044 -0.00044 -0.25881 D16 -2.44447 -0.00005 0.00000 -0.00030 -0.00030 -2.44476 D17 0.96842 0.00008 0.00000 -0.00020 -0.00020 0.96822 D18 3.06522 0.00009 0.00000 -0.00016 -0.00016 3.06505 D19 -1.11043 0.00010 0.00000 -0.00014 -0.00014 -1.11057 D20 -1.06415 -0.00022 0.00000 -0.00015 -0.00015 -1.06430 D21 1.03265 -0.00021 0.00000 -0.00011 -0.00011 1.03254 D22 3.14019 -0.00021 0.00000 -0.00009 -0.00009 3.14010 D23 -3.05957 0.00008 0.00000 0.00010 0.00010 -3.05946 D24 -0.96277 0.00009 0.00000 0.00014 0.00014 -0.96263 D25 1.14477 0.00009 0.00000 0.00016 0.00016 1.14493 D26 1.05003 0.00013 0.00000 -0.00011 -0.00011 1.04992 D27 -1.08953 0.00012 0.00000 -0.00017 -0.00017 -1.08970 D28 3.14133 0.00013 0.00000 -0.00010 -0.00010 3.14123 D29 -3.12655 -0.00026 0.00000 -0.00018 -0.00018 -3.12673 D30 1.01708 -0.00028 0.00000 -0.00024 -0.00024 1.01684 D31 -1.03524 -0.00026 0.00000 -0.00017 -0.00017 -1.03541 D32 -1.13295 -0.00002 0.00000 -0.00036 -0.00036 -1.13331 D33 3.01067 -0.00003 0.00000 -0.00042 -0.00042 3.01025 D34 0.95835 -0.00001 0.00000 -0.00035 -0.00035 0.95800 D35 -3.06788 -0.00011 0.00000 -0.00048 -0.00048 -3.06836 D36 -0.98350 -0.00010 0.00000 -0.00046 -0.00046 -0.98397 D37 1.10410 -0.00010 0.00000 -0.00046 -0.00046 1.10364 D38 -0.88750 -0.00008 0.00000 -0.00034 -0.00034 -0.88784 D39 1.19688 -0.00007 0.00000 -0.00033 -0.00033 1.19656 D40 -2.99870 -0.00007 0.00000 -0.00032 -0.00032 -2.99902 D41 1.15579 -0.00011 0.00000 -0.00047 -0.00047 1.15533 D42 -3.04301 -0.00010 0.00000 -0.00045 -0.00045 -3.04346 D43 -0.95541 -0.00010 0.00000 -0.00044 -0.00044 -0.95585 D44 -2.92248 0.00006 0.00000 0.00028 0.00028 -2.92221 D45 -0.84307 0.00006 0.00000 0.00024 0.00024 -0.84283 D46 1.27919 0.00006 0.00000 0.00025 0.00025 1.27944 D47 1.21529 0.00004 0.00000 0.00019 0.00019 1.21548 D48 -2.98848 0.00004 0.00000 0.00016 0.00016 -2.98833 D49 -0.86622 0.00004 0.00000 0.00016 0.00016 -0.86606 D50 -0.86546 0.00006 0.00000 0.00025 0.00025 -0.86521 D51 1.21396 0.00005 0.00000 0.00022 0.00022 1.21417 D52 -2.94697 0.00005 0.00000 0.00022 0.00022 -2.94674 D53 1.25052 -0.00004 0.00000 -0.00018 -0.00018 1.25035 D54 -1.88300 -0.00011 0.00000 -0.00048 -0.00048 -1.88349 D55 -2.94491 -0.00004 0.00000 -0.00016 -0.00016 -2.94507 D56 0.20475 -0.00010 0.00000 -0.00047 -0.00047 0.20428 D57 -0.87465 -0.00005 0.00000 -0.00024 -0.00024 -0.87489 D58 2.27501 -0.00012 0.00000 -0.00055 -0.00055 2.27446 D59 -3.13121 -0.00006 0.00000 -0.00027 -0.00027 -3.13148 D60 0.01346 -0.00006 0.00000 -0.00028 -0.00028 0.01319 D61 0.00273 0.00000 0.00000 0.00002 0.00002 0.00275 D62 -3.13578 0.00000 0.00000 0.00001 0.00001 -3.13577 D63 3.13317 0.00006 0.00000 0.00028 0.00028 3.13345 D64 -0.01318 0.00007 0.00000 0.00032 0.00032 -0.01287 D65 -0.00061 0.00000 0.00000 -0.00002 -0.00002 -0.00062 D66 3.13623 0.00000 0.00000 0.00002 0.00002 3.13625 D67 -0.00239 0.00000 0.00000 -0.00002 -0.00002 -0.00241 D68 -3.14149 -0.00001 0.00000 -0.00002 -0.00002 -3.14152 D69 3.13617 0.00000 0.00000 -0.00002 -0.00002 3.13615 D70 -0.00294 0.00000 0.00000 -0.00002 -0.00002 -0.00296 D71 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00015 D72 -3.14015 0.00000 0.00000 0.00002 0.00002 -3.14013 D73 3.13894 0.00000 0.00000 0.00002 0.00002 3.13896 D74 -0.00104 0.00001 0.00000 0.00002 0.00002 -0.00102 D75 0.00225 0.00000 0.00000 -0.00001 -0.00001 0.00223 D76 -3.13839 0.00000 0.00000 -0.00002 -0.00002 -3.13841 D77 -3.14096 0.00000 0.00000 -0.00002 -0.00002 -3.14097 D78 0.00159 0.00000 0.00000 -0.00002 -0.00002 0.00157 D79 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 D80 -3.13875 0.00000 0.00000 -0.00002 -0.00002 -3.13877 D81 3.13878 0.00000 0.00000 0.00002 0.00002 3.13879 D82 0.00189 0.00000 0.00000 -0.00002 -0.00002 0.00187 Item Value Threshold Converged? Maximum Force 0.011269 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.029370 0.001800 NO RMS Displacement 0.008499 0.001200 NO Predicted change in Energy=-3.985586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356830 0.691036 0.306106 2 6 0 0.447564 -0.185584 0.954607 3 6 0 1.521752 0.087794 1.994497 4 1 0 2.433721 0.418420 1.468739 5 6 0 1.894348 -1.234900 2.708210 6 1 0 2.199576 -1.997227 1.979414 7 1 0 2.720296 -1.099528 3.413215 8 1 0 1.041615 -1.643288 3.264914 9 14 0 1.134163 1.445038 3.304622 10 6 0 -0.408107 0.966169 4.291504 11 1 0 -0.692834 1.758103 4.994104 12 1 0 -1.252038 0.801517 3.611895 13 1 0 -0.267406 0.044355 4.867299 14 6 0 0.885340 3.169361 2.549229 15 1 0 0.893424 3.921837 3.347068 16 1 0 1.681469 3.432340 1.842678 17 1 0 -0.070335 3.260489 2.022420 18 6 0 2.639532 1.562739 4.455774 19 6 0 3.844654 2.130386 3.997923 20 6 0 4.970104 2.218979 4.817934 21 6 0 4.917625 1.740646 6.128783 22 6 0 3.735598 1.176225 6.609151 23 6 0 2.614679 1.089502 5.780163 24 1 0 1.704276 0.647798 6.178731 25 1 0 3.684987 0.803956 7.629526 26 1 0 5.791958 1.809142 6.771125 27 1 0 5.886491 2.662599 4.436161 28 1 0 3.910826 2.515548 2.981648 29 6 0 -1.375780 0.305120 -0.731186 30 1 0 -2.379897 0.658240 -0.458864 31 1 0 -1.143092 0.751585 -1.708062 32 1 0 -1.423768 -0.781691 -0.861106 33 1 0 -0.267407 1.758949 0.501622 34 1 0 0.317371 -1.245025 0.711570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596851 1.519864 0.000000 4 H 3.035327 2.138685 1.103369 0.000000 5 C 3.814071 2.503872 1.548462 2.135575 0.000000 6 H 4.069636 2.720630 2.192484 2.480114 1.097930 7 H 4.725352 3.470643 2.204314 2.483400 1.094325 8 H 4.019858 2.795589 2.200258 3.068361 1.097202 9 Si 3.432591 2.941584 1.925815 2.472501 2.848799 10 C 3.995212 3.632298 3.126042 4.042773 3.557080 11 H 4.819632 4.625577 4.085580 4.898805 4.569123 12 H 3.426638 3.305178 3.289269 4.280737 3.855307 13 H 4.607675 3.984120 3.384666 4.357318 3.312300 14 C 3.566046 3.740337 3.195122 3.336558 4.521160 15 H 4.609627 4.774261 4.113895 4.263164 5.291684 16 H 3.745726 3.924355 3.351797 3.128806 4.751588 17 H 3.103209 3.644703 3.549861 3.828083 4.953666 18 C 5.192090 4.485480 3.079413 3.205340 3.381725 19 C 5.775267 5.115243 3.685346 3.364273 4.097829 20 C 7.146148 6.415652 4.940130 4.570816 5.083354 21 C 7.926230 7.103795 5.599661 5.443718 5.449256 22 C 7.530721 6.681285 5.232670 5.356584 4.941767 23 C 6.241309 5.441344 4.065609 4.367089 3.919006 24 H 6.223966 5.437400 4.225486 4.771659 3.952871 25 H 8.365496 7.484293 6.078325 6.298381 5.619846 26 H 8.991898 8.146985 6.634296 6.428620 6.400377 27 H 7.741025 7.057995 5.625148 5.075781 5.840677 28 H 5.357263 4.837272 3.546285 2.978033 4.266944 29 C 1.504382 2.531259 3.984002 4.400546 4.989474 30 H 2.163112 3.271769 4.644055 5.190769 5.646549 31 H 2.163041 3.240104 4.609875 4.795483 5.716260 32 H 2.160941 2.674704 4.193633 4.663547 4.894417 33 H 1.089340 2.120752 2.867494 3.166769 4.301785 34 H 2.089804 1.094730 2.207451 2.796300 2.544314 6 7 8 9 10 6 H 0.000000 7 H 1.769971 0.000000 8 H 1.765971 1.770773 0.000000 9 Si 3.839332 3.000404 3.089967 0.000000 10 C 4.574657 3.850377 3.156715 1.892577 0.000000 11 H 5.617552 4.723846 4.191405 2.508042 1.096301 12 H 4.734090 4.408275 3.370211 2.490481 1.095992 13 H 4.312068 3.514142 2.670077 2.523543 1.095938 14 C 5.361486 4.726198 4.868082 1.898901 3.092342 15 H 6.213842 5.343776 5.567704 2.488834 3.364805 16 H 5.455944 4.907501 5.309818 2.527092 4.055252 17 H 5.726947 5.360194 5.179503 2.527988 3.244492 18 C 4.358816 2.860265 3.774930 1.898720 3.109820 19 C 4.880353 3.469640 4.757620 2.880473 4.419000 20 C 5.788731 4.248218 5.723810 4.195657 5.547235 21 C 6.211018 4.502128 5.888651 4.730523 5.686724 22 C 5.819332 4.052641 5.137229 4.214218 4.752462 23 C 4.913847 3.225748 4.033503 2.906309 3.371728 24 H 4.987558 3.425424 3.765438 3.036630 2.850464 25 H 6.478953 4.725586 5.659175 5.061865 5.284139 26 H 7.096065 5.401021 6.839485 5.817582 6.730522 27 H 6.429846 5.022430 6.586752 5.034625 6.520794 28 H 4.929299 3.830455 5.060487 2.993353 4.771738 29 C 5.042949 5.993908 5.060525 4.887431 5.157596 30 H 5.828232 6.640385 5.556105 5.208791 5.152550 31 H 5.685673 6.676815 5.936232 5.549214 6.048226 32 H 4.761797 5.961888 4.883083 5.371651 5.534977 33 H 4.730617 5.057137 4.574335 3.149563 3.874467 34 H 2.390802 3.618577 2.683786 3.824592 4.269850 11 12 13 14 15 11 H 0.000000 12 H 1.771515 0.000000 13 H 1.770311 1.766023 0.000000 14 C 3.234146 3.362191 4.058071 0.000000 15 H 3.148125 3.795990 4.323598 1.096737 0.000000 16 H 4.286241 4.319354 4.942154 1.096445 1.767430 17 H 3.387561 3.157435 4.298336 1.095056 1.766608 18 C 3.381217 4.054123 3.305318 3.048498 3.137430 19 C 4.660447 5.281210 4.692161 3.454812 3.513214 20 C 5.684392 6.494520 5.671238 4.768181 4.656447 21 C 5.724076 6.729148 5.599401 5.577970 5.356279 22 C 4.749523 5.830991 4.509902 5.345982 5.124210 23 C 3.464759 4.442502 3.198760 4.213711 4.111544 24 H 2.895212 3.918171 2.443670 4.494688 4.403990 25 H 5.198189 6.365185 4.881424 6.264390 5.987776 26 H 6.724057 7.785495 6.592035 6.614341 6.339029 27 H 6.664602 7.423048 6.701606 5.369248 5.263318 28 H 5.081082 5.476339 5.207696 3.125384 3.349015 29 C 5.946135 4.373109 5.713101 4.906900 5.904412 30 H 5.812980 4.226544 5.762594 5.100601 5.987555 31 H 6.792263 5.321307 6.671010 5.299500 6.304937 32 H 6.424041 4.748029 5.902046 5.707292 6.723190 33 H 4.512580 3.399996 4.690306 2.740580 3.757948 34 H 5.327230 3.881143 4.390278 4.815224 5.828735 16 17 18 19 20 16 H 0.000000 17 H 1.769366 0.000000 18 C 3.352844 4.018326 0.000000 19 C 3.319569 4.528453 1.408606 0.000000 20 C 4.597773 5.857105 2.448138 1.395315 0.000000 21 C 5.630740 6.637159 2.832016 2.417380 1.396381 22 C 5.659396 6.314062 2.446995 2.782234 2.412426 23 C 4.675848 5.103245 1.406618 2.402635 2.783816 24 H 5.153208 5.220183 2.163424 3.396352 3.871177 25 H 6.664090 7.181687 3.426577 3.869554 3.399833 26 H 6.619704 7.682648 3.919101 3.403798 2.158324 27 H 5.000086 6.455028 3.428238 2.155087 1.087342 28 H 2.666045 4.162295 2.167276 1.088827 2.140554 29 C 5.074549 4.245084 6.678989 7.276607 8.644411 30 H 5.430232 4.273470 7.082828 7.795845 9.181668 31 H 5.269947 4.621894 7.277300 7.703049 9.061625 32 H 5.891604 5.146428 7.090555 7.736060 9.062953 33 H 2.897720 2.146226 4.911630 5.410280 6.802478 34 H 5.001791 4.708322 5.224465 5.885171 7.107002 21 22 23 24 25 21 C 0.000000 22 C 1.395175 0.000000 23 C 2.418488 1.396854 0.000000 24 H 3.394470 2.142607 1.087563 0.000000 25 H 2.156157 1.087341 2.155746 2.460165 0.000000 26 H 1.087085 2.157647 3.405142 4.290548 2.487284 27 H 2.157236 3.399637 3.871140 4.958518 4.301017 28 H 3.393903 3.870823 3.397836 4.310302 4.958157 29 C 9.419494 8.986966 7.677023 7.573053 9.785791 30 H 9.890527 9.360792 8.003576 7.793474 10.110693 31 H 9.956238 9.651837 8.385019 8.385689 10.512071 32 H 9.769033 9.287477 7.994803 7.835011 10.035163 33 H 7.651786 7.325676 6.051245 6.111608 8.206122 34 H 7.708616 7.233823 6.034755 5.949465 7.962241 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289266 2.457739 0.000000 29 C 10.484428 9.219532 6.827836 0.000000 30 H 10.971624 9.813862 7.406748 1.098683 0.000000 31 H 11.004997 9.529873 7.116673 1.098982 1.760368 32 H 10.818044 9.662508 7.355028 1.095601 1.774650 33 H 8.719237 7.359866 4.917378 2.204978 2.568406 34 H 8.718787 7.756107 5.675217 2.711320 3.502512 31 32 33 34 31 H 0.000000 32 H 1.773992 0.000000 33 H 2.581533 3.106293 0.000000 34 H 3.460350 2.391559 3.067557 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2614074 0.3021911 0.2980554 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5442276680 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000808 0.000213 0.000748 Rot= 1.000000 -0.000054 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936934739 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011314896 -0.011123067 0.007069690 2 6 -0.012168753 0.011440514 -0.006246485 3 6 0.000667258 -0.001574428 -0.001306495 4 1 -0.000510833 0.001595368 0.000056415 5 6 -0.000102057 -0.000049123 -0.000092890 6 1 -0.000004457 -0.000025029 -0.000009717 7 1 -0.000000154 0.000051127 -0.000055662 8 1 0.000022211 0.000025215 0.000003178 9 14 -0.000197021 0.000192853 -0.000034432 10 6 -0.000036761 -0.000037751 -0.000072895 11 1 0.000096369 -0.000061085 0.000109744 12 1 0.000001561 0.000131785 -0.000002643 13 1 -0.000045956 -0.000085233 -0.000100963 14 6 0.000007993 -0.000037433 -0.000039789 15 1 0.000077175 -0.000004077 -0.000004975 16 1 -0.000035347 -0.000026433 -0.000054089 17 1 -0.000036647 -0.000015826 0.000049848 18 6 0.000033298 -0.000190566 -0.000029351 19 6 0.000011626 -0.000018620 -0.000009462 20 6 -0.000006253 0.000026609 0.000007231 21 6 0.000003669 0.000000591 0.000002969 22 6 -0.000009219 0.000016553 0.000012987 23 6 -0.000072664 0.000180949 0.000075324 24 1 0.000012062 -0.000042370 -0.000015333 25 1 -0.000000884 -0.000005419 -0.000000574 26 1 -0.000004668 0.000008160 0.000004853 27 1 0.000001155 -0.000007268 -0.000000257 28 1 0.000007477 -0.000021968 -0.000007944 29 6 0.000807711 -0.000568312 0.000740671 30 1 0.000024214 -0.000006268 0.000133966 31 1 0.000072166 0.000081026 0.000017127 32 1 -0.000012622 0.000001903 -0.000087643 33 1 0.000465372 -0.000577764 0.000299410 34 1 -0.000381915 0.000725386 -0.000411815 ------------------------------------------------------------------- Cartesian Forces: Max 0.012168753 RMS 0.002486194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019324284 RMS 0.001476905 Search for a local minimum. Step number 68 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845922 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01932 0.00000 -0.05000 -0.05000 2.51061 R2 2.84287 -0.00103 0.00000 -0.00267 -0.00267 2.84020 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87213 -0.00111 0.00000 -0.00288 -0.00288 2.86924 R5 2.06874 -0.00056 0.00000 -0.00146 -0.00146 2.06728 R6 2.08507 0.00003 0.00000 0.00007 0.00007 2.08514 R7 2.92617 -0.00009 0.00000 -0.00023 -0.00023 2.92594 R8 3.63926 -0.00004 0.00000 -0.00011 -0.00011 3.63915 R9 2.07479 0.00002 0.00000 0.00006 0.00006 2.07484 R10 2.06797 -0.00003 0.00000 -0.00008 -0.00008 2.06790 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57645 -0.00004 0.00000 -0.00009 -0.00009 3.57636 R13 3.58840 -0.00006 0.00000 -0.00015 -0.00015 3.58826 R14 3.58806 0.00000 0.00000 0.00001 0.00001 3.58807 R15 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R16 2.07112 -0.00002 0.00000 -0.00005 -0.00005 2.07107 R17 2.07102 0.00001 0.00000 0.00003 0.00003 2.07105 R18 2.07253 -0.00001 0.00000 -0.00002 -0.00002 2.07251 R19 2.07198 0.00000 0.00000 0.00001 0.00001 2.07199 R20 2.06936 0.00001 0.00000 0.00002 0.00002 2.06937 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65812 0.00001 0.00000 0.00003 0.00003 2.65815 R23 2.63676 0.00000 0.00000 0.00000 0.00000 2.63677 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63878 0.00000 0.00000 0.00001 0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 0.00001 0.00000 0.00002 0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00001 0.00000 0.00001 0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07621 0.00001 0.00000 0.00003 0.00003 2.07624 R33 2.07677 0.00003 0.00000 0.00008 0.00008 2.07685 R34 2.07039 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17259 -0.00082 0.00000 -0.00212 -0.00212 2.17047 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01622 0.00107 0.00000 0.00277 0.00277 2.01898 A4 2.25319 -0.00047 0.00000 -0.00123 -0.00123 2.25197 A5 2.03671 -0.00050 0.00000 -0.00130 -0.00130 2.03541 A6 1.99327 0.00098 0.00000 0.00253 0.00253 1.99580 A7 1.88814 0.00007 0.00000 0.00015 0.00015 1.88829 A8 1.90899 0.00006 0.00000 -0.00024 -0.00024 1.90875 A9 2.03754 -0.00026 0.00000 -0.00034 -0.00034 2.03720 A10 1.85116 0.00043 0.00000 0.00001 0.00001 1.85118 A11 1.85389 -0.00044 0.00000 -0.00013 -0.00013 1.85376 A12 1.91439 0.00020 0.00000 0.00056 0.00056 1.91495 A13 1.93268 0.00003 0.00000 0.00009 0.00009 1.93277 A14 1.95291 -0.00009 0.00000 -0.00024 -0.00024 1.95267 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87938 0.00002 0.00000 0.00006 0.00006 1.87944 A17 1.86965 0.00000 0.00000 -0.00001 -0.00001 1.86964 A18 1.88153 0.00004 0.00000 0.00010 0.00010 1.88163 A19 1.91816 0.00002 0.00000 0.00006 0.00006 1.91823 A20 1.97764 -0.00007 0.00000 -0.00018 -0.00018 1.97747 A21 1.87190 0.00001 0.00000 0.00003 0.00003 1.87193 A22 1.90754 0.00003 0.00000 0.00009 0.00009 1.90763 A23 1.92370 -0.00002 0.00000 -0.00006 -0.00006 1.92364 A24 1.86375 0.00002 0.00000 0.00005 0.00005 1.86380 A25 1.94234 -0.00001 0.00000 -0.00002 -0.00002 1.94232 A26 1.92001 -0.00004 0.00000 -0.00011 -0.00011 1.91990 A27 1.96294 0.00001 0.00000 0.00003 0.00003 1.96296 A28 1.88172 0.00003 0.00000 0.00008 0.00008 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87369 0.00001 0.00000 0.00004 0.00004 1.87373 A31 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.95951 0.00001 0.00000 0.00002 0.00002 1.95953 A33 1.96200 -0.00005 0.00000 -0.00012 -0.00012 1.96188 A34 1.87430 0.00000 0.00000 0.00000 0.00000 1.87431 A35 1.87476 0.00003 0.00000 0.00008 0.00008 1.87484 A36 1.87938 0.00001 0.00000 0.00003 0.00003 1.87942 A37 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10159 A38 2.13645 0.00000 0.00000 0.00000 0.00000 2.13646 A39 2.04511 0.00000 0.00000 0.00000 0.00000 2.04512 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09397 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A54 2.07084 0.00000 0.00000 0.00001 0.00001 2.07085 A55 1.94515 -0.00017 0.00000 -0.00045 -0.00045 1.94470 A56 1.94473 -0.00013 0.00000 -0.00035 -0.00035 1.94438 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88408 0.00002 0.00000 0.00005 0.00005 1.88414 A60 1.88269 0.00001 0.00000 0.00002 0.00002 1.88271 D1 3.12071 -0.00032 0.00000 -0.00001 -0.00001 3.12070 D2 -0.02578 0.00034 0.00000 0.00006 0.00006 -0.02572 D3 0.01302 -0.00034 0.00000 -0.00006 -0.00006 0.01296 D4 -3.13346 0.00032 0.00000 0.00000 0.00000 -3.13346 D5 2.15763 -0.00002 0.00000 -0.00006 -0.00006 2.15757 D6 -2.05286 -0.00007 0.00000 -0.00019 -0.00019 -2.05305 D7 0.05135 -0.00004 0.00000 -0.00011 -0.00011 0.05124 D8 -1.01651 -0.00003 0.00000 -0.00007 -0.00007 -1.01657 D9 1.05619 -0.00007 0.00000 -0.00019 -0.00019 1.05599 D10 -3.12279 -0.00004 0.00000 -0.00011 -0.00011 -3.12290 D11 -1.39626 0.00123 0.00000 0.00000 0.00000 -1.39626 D12 2.87799 0.00065 0.00000 0.00002 0.00002 2.87802 D13 0.69204 0.00053 0.00000 -0.00027 -0.00027 0.69176 D14 1.75012 0.00059 0.00000 -0.00005 -0.00005 1.75007 D15 -0.25881 0.00001 0.00000 -0.00003 -0.00003 -0.25884 D16 -2.44476 -0.00011 0.00000 -0.00033 -0.00033 -2.44509 D17 0.96822 0.00016 0.00000 0.00008 0.00008 0.96830 D18 3.06505 0.00015 0.00000 0.00005 0.00005 3.06510 D19 -1.11057 0.00014 0.00000 0.00002 0.00002 -1.11055 D20 -1.06430 -0.00018 0.00000 0.00001 0.00001 -1.06429 D21 1.03254 -0.00019 0.00000 -0.00002 -0.00002 1.03252 D22 3.14010 -0.00020 0.00000 -0.00005 -0.00005 3.14005 D23 -3.05946 0.00001 0.00000 -0.00011 -0.00011 -3.05958 D24 -0.96263 0.00000 0.00000 -0.00014 -0.00014 -0.96277 D25 1.14493 -0.00001 0.00000 -0.00017 -0.00017 1.14476 D26 1.04992 0.00013 0.00000 -0.00008 -0.00008 1.04984 D27 -1.08970 0.00011 0.00000 -0.00011 -0.00011 -1.08981 D28 3.14123 0.00012 0.00000 -0.00009 -0.00009 3.14114 D29 -3.12673 -0.00030 0.00000 -0.00019 -0.00019 -3.12692 D30 1.01684 -0.00031 0.00000 -0.00023 -0.00023 1.01661 D31 -1.03541 -0.00030 0.00000 -0.00021 -0.00021 -1.03562 D32 -1.13331 0.00008 0.00000 0.00003 0.00003 -1.13329 D33 3.01025 0.00006 0.00000 -0.00001 -0.00001 3.01025 D34 0.95800 0.00007 0.00000 0.00001 0.00001 0.95801 D35 -3.06836 -0.00007 0.00000 -0.00019 -0.00019 -3.06855 D36 -0.98397 -0.00007 0.00000 -0.00017 -0.00017 -0.98414 D37 1.10364 -0.00007 0.00000 -0.00018 -0.00018 1.10346 D38 -0.88784 -0.00012 0.00000 -0.00031 -0.00031 -0.88815 D39 1.19656 -0.00011 0.00000 -0.00029 -0.00029 1.19626 D40 -2.99902 -0.00012 0.00000 -0.00030 -0.00030 -2.99932 D41 1.15533 -0.00009 0.00000 -0.00023 -0.00023 1.15510 D42 -3.04346 -0.00008 0.00000 -0.00022 -0.00022 -3.04368 D43 -0.95585 -0.00009 0.00000 -0.00023 -0.00023 -0.95608 D44 -2.92221 0.00005 0.00000 0.00013 0.00013 -2.92208 D45 -0.84283 0.00005 0.00000 0.00014 0.00014 -0.84269 D46 1.27944 0.00004 0.00000 0.00011 0.00011 1.27956 D47 1.21548 0.00004 0.00000 0.00011 0.00011 1.21559 D48 -2.98833 0.00005 0.00000 0.00012 0.00012 -2.98820 D49 -0.86606 0.00004 0.00000 0.00009 0.00009 -0.86596 D50 -0.86521 0.00004 0.00000 0.00010 0.00010 -0.86511 D51 1.21417 0.00004 0.00000 0.00012 0.00012 1.21429 D52 -2.94674 0.00003 0.00000 0.00009 0.00009 -2.94666 D53 1.25035 -0.00007 0.00000 -0.00019 -0.00019 1.25015 D54 -1.88349 -0.00014 0.00000 -0.00036 -0.00036 -1.88385 D55 -2.94507 -0.00005 0.00000 -0.00013 -0.00013 -2.94520 D56 0.20428 -0.00012 0.00000 -0.00030 -0.00030 0.20398 D57 -0.87489 -0.00001 0.00000 -0.00003 -0.00003 -0.87492 D58 2.27446 -0.00008 0.00000 -0.00020 -0.00020 2.27426 D59 -3.13148 -0.00006 0.00000 -0.00015 -0.00015 -3.13163 D60 0.01319 -0.00006 0.00000 -0.00015 -0.00015 0.01303 D61 0.00275 0.00000 0.00000 0.00001 0.00001 0.00276 D62 -3.13577 0.00000 0.00000 0.00001 0.00001 -3.13576 D63 3.13345 0.00006 0.00000 0.00016 0.00016 3.13361 D64 -0.01287 0.00007 0.00000 0.00018 0.00018 -0.01269 D65 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D66 3.13625 0.00000 0.00000 0.00001 0.00001 3.13626 D67 -0.00241 0.00000 0.00000 -0.00001 -0.00001 -0.00242 D68 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D69 3.13615 0.00000 0.00000 -0.00001 -0.00001 3.13614 D70 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D71 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D72 -3.14013 0.00000 0.00000 0.00001 0.00001 -3.14012 D73 3.13896 0.00000 0.00000 0.00001 0.00001 3.13897 D74 -0.00102 0.00000 0.00000 0.00001 0.00001 -0.00101 D75 0.00223 0.00000 0.00000 -0.00001 -0.00001 0.00222 D76 -3.13841 0.00000 0.00000 -0.00001 -0.00001 -3.13841 D77 -3.14097 0.00000 0.00000 -0.00001 -0.00001 -3.14098 D78 0.00157 0.00000 0.00000 -0.00001 -0.00001 0.00157 D79 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D80 -3.13877 0.00000 0.00000 -0.00001 -0.00001 -3.13878 D81 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D82 0.00187 0.00000 0.00000 -0.00001 -0.00001 0.00186 Item Value Threshold Converged? Maximum Force 0.019324 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.029613 0.001800 NO RMS Displacement 0.008454 0.001200 NO Predicted change in Energy=-1.639801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344314 0.683088 0.318948 2 6 0 0.443617 -0.179087 0.952097 3 6 0 1.517639 0.091786 1.990585 4 1 0 2.429537 0.422698 1.464803 5 6 0 1.889712 -1.232299 2.701719 6 1 0 2.193974 -1.993659 1.971466 7 1 0 2.716190 -1.098482 3.406335 8 1 0 1.037085 -1.641020 3.258279 9 14 0 1.131432 1.447643 3.302468 10 6 0 -0.410713 0.968666 4.289398 11 1 0 -0.694490 1.759897 4.993180 12 1 0 -1.254991 0.805587 3.609886 13 1 0 -0.270483 0.045968 4.863922 14 6 0 0.883535 3.172856 2.548998 15 1 0 0.892523 3.924491 3.347607 16 1 0 1.679527 3.436002 1.842346 17 1 0 -0.072339 3.265092 2.022725 18 6 0 2.637282 1.563019 4.453233 19 6 0 3.842676 2.130259 3.995557 20 6 0 4.968421 2.217324 4.815331 21 6 0 4.915978 1.737835 6.125765 22 6 0 3.733690 1.173784 6.605960 23 6 0 2.612469 1.088588 5.777209 24 1 0 1.701876 0.647138 6.175625 25 1 0 3.683115 0.800616 7.626008 26 1 0 5.790538 1.805149 6.767923 27 1 0 5.885008 2.660652 4.433701 28 1 0 3.908827 2.516308 2.979614 29 6 0 -1.362922 0.298433 -0.717103 30 1 0 -2.366730 0.651418 -0.443409 31 1 0 -1.130627 0.746125 -1.693557 32 1 0 -1.411197 -0.788217 -0.848373 33 1 0 -0.252718 1.749631 0.517293 34 1 0 0.310748 -1.236661 0.705874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571163 1.518339 0.000000 4 H 3.012481 2.137496 1.103407 0.000000 5 C 3.786447 2.502323 1.548338 2.135506 0.000000 6 H 4.042116 2.719473 2.192459 2.480116 1.097959 7 H 4.698153 3.468884 2.203999 2.483083 1.094284 8 H 3.993672 2.794267 2.200136 3.068291 1.097171 9 Si 3.415225 2.939997 1.925757 2.472367 2.849206 10 C 3.981261 3.631087 3.126020 4.042701 3.557657 11 H 4.809427 4.624424 4.085546 4.898682 4.569697 12 H 3.416814 3.304345 3.289244 4.280623 3.855762 13 H 4.590007 3.982834 3.384604 4.357297 3.312934 14 C 3.560854 3.738870 3.194825 3.336011 4.521184 15 H 4.605349 4.772771 4.113624 4.262619 5.291884 16 H 3.741018 3.922867 3.351412 3.128108 4.751393 17 H 3.105410 3.643463 3.549497 3.827514 4.953504 18 C 5.172670 4.483866 3.079410 3.205340 3.382376 19 C 5.756965 5.113641 3.685252 3.364140 4.098156 20 C 7.127166 6.414142 4.940142 4.570848 5.083867 21 C 7.905839 7.102355 5.599813 5.443945 5.450144 22 C 7.509822 6.679895 5.232904 5.356905 4.942933 23 C 6.220902 5.439911 4.065808 4.367347 3.920145 24 H 6.203939 5.436094 4.225745 4.771971 3.954187 25 H 8.344287 7.482997 6.078628 6.298787 5.621179 26 H 8.971328 8.145587 6.634474 6.428886 6.401293 27 H 7.723109 7.056516 5.625105 5.075734 5.840995 28 H 5.341260 4.835666 3.546021 2.977609 4.266861 29 C 1.502971 2.505562 3.958776 4.377089 4.960959 30 H 2.161563 3.245802 4.617990 5.166988 5.617608 31 H 2.161582 3.214615 4.584144 4.770179 5.688151 32 H 2.160004 2.655761 4.172789 4.644173 4.867891 33 H 1.088690 2.096161 2.837816 3.138952 4.272426 34 H 2.065007 1.093957 2.207225 2.796196 2.544906 6 7 8 9 10 6 H 0.000000 7 H 1.770001 0.000000 8 H 1.765966 1.770780 0.000000 9 Si 3.839677 3.000833 3.090420 0.000000 10 C 4.575213 3.851029 3.157497 1.892527 0.000000 11 H 5.618110 4.724526 4.192192 2.507987 1.096305 12 H 4.734507 4.408763 3.370924 2.490332 1.095964 13 H 4.312764 3.514903 2.670909 2.523528 1.095953 14 C 5.361313 4.726307 4.868271 1.898823 3.092333 15 H 6.213859 5.344106 5.568105 2.488753 3.364862 16 H 5.455507 4.907370 5.309779 2.527041 4.055233 17 H 5.726540 5.360135 5.179513 2.527830 3.244360 18 C 4.359547 2.861085 3.775502 1.898726 3.109722 19 C 4.880764 3.470003 4.757884 2.880483 4.418932 20 C 5.789430 4.248809 5.724215 4.195671 5.547147 21 C 6.212210 4.503228 5.889393 4.730540 5.686607 22 C 5.820821 4.054145 5.138265 4.214239 4.752326 23 C 4.915188 3.227240 4.034551 2.906327 3.371586 24 H 4.989081 3.427097 3.766766 3.036651 2.850310 25 H 6.480691 4.727278 5.660399 5.061890 5.283998 26 H 7.097339 5.402126 6.840248 5.817600 6.730402 27 H 6.430315 5.022746 6.586984 5.034637 6.520717 28 H 4.929187 3.830297 5.060428 2.993361 4.771704 29 C 5.013342 5.966010 5.032413 4.868206 5.140133 30 H 5.798972 6.612016 5.526638 5.186781 5.130897 31 H 5.656128 6.649021 5.909156 5.528951 6.030220 32 H 4.733059 5.935835 4.856537 5.356632 5.521259 33 H 4.702461 5.027199 4.546770 3.124782 3.855340 34 H 2.391926 3.619080 2.684371 3.823782 4.269147 11 12 13 14 15 11 H 0.000000 12 H 1.771544 0.000000 13 H 1.770322 1.766036 0.000000 14 C 3.234292 3.361955 4.058085 0.000000 15 H 3.148331 3.795809 4.323741 1.096728 0.000000 16 H 4.286379 4.319106 4.942144 1.096452 1.767430 17 H 3.387667 3.157041 4.298188 1.095064 1.766657 18 C 3.380978 4.053977 3.305330 3.048494 3.137379 19 C 4.660290 5.281071 4.692164 3.454860 3.513192 20 C 5.684139 6.494379 5.671267 4.768187 4.656349 21 C 5.723687 6.729011 5.599468 5.577916 5.356101 22 C 4.749039 5.830863 4.509996 5.345897 5.124011 23 C 3.464295 4.442367 3.198838 4.213637 4.111390 24 H 2.894647 3.918059 2.443803 4.494592 4.403837 25 H 5.197637 6.365072 4.881552 6.264280 5.987547 26 H 6.723642 7.785358 6.592111 6.614275 6.338827 27 H 6.664397 7.422906 6.701622 5.369283 5.263250 28 H 5.081057 5.476206 5.207670 3.125521 3.349103 29 C 5.932117 4.357946 5.692539 4.896559 5.895523 30 H 5.794964 4.205821 5.738343 5.086882 5.975578 31 H 6.777197 5.305235 6.650609 5.286317 6.293527 32 H 6.413290 4.737160 5.884505 5.700704 6.717365 33 H 4.497648 3.385248 4.668615 2.728455 3.748635 34 H 5.326430 3.880155 4.390026 4.813422 5.827067 16 17 18 19 20 16 H 0.000000 17 H 1.769401 0.000000 18 C 3.352924 4.018267 0.000000 19 C 3.319714 4.528494 1.408618 0.000000 20 C 4.597896 5.857110 2.448150 1.395318 0.000000 21 C 5.630815 6.637075 2.832027 2.417387 1.396388 22 C 5.659438 6.313911 2.447007 2.782252 2.412445 23 C 4.675884 5.103089 1.406632 2.402660 2.783840 24 H 5.153210 5.219972 2.163436 3.396376 3.871202 25 H 6.664111 7.181494 3.426590 3.869572 3.399850 26 H 6.619774 7.682556 3.919112 3.403803 2.158328 27 H 5.000237 6.455087 3.428251 2.155089 1.087342 28 H 2.666271 4.162451 2.167289 1.088829 2.140557 29 C 5.064742 4.239496 6.658318 7.256928 8.624145 30 H 5.417636 4.263489 7.060330 7.774838 9.160286 31 H 5.256901 4.612583 7.255859 7.682160 9.040378 32 H 5.885284 5.144420 7.072873 7.719090 9.044908 33 H 2.886725 2.143708 4.886568 5.386599 6.778802 34 H 4.999891 4.706021 5.224335 5.884954 7.107149 21 22 23 24 25 21 C 0.000000 22 C 1.395186 0.000000 23 C 2.418505 1.396861 0.000000 24 H 3.394489 2.142618 1.087563 0.000000 25 H 2.156167 1.087341 2.155752 2.460177 0.000000 26 H 1.087085 2.157656 3.405157 4.290567 2.487294 27 H 2.157242 3.399656 3.871165 4.958542 4.301034 28 H 3.393912 3.870843 3.397863 4.310327 4.958177 29 C 9.397942 8.964873 7.655336 7.551443 9.763308 30 H 9.867734 9.337108 7.979952 7.769504 10.086544 31 H 9.934119 9.629457 8.363038 8.364024 10.489489 32 H 9.749497 9.267491 7.975627 7.815883 10.014566 33 H 7.626960 7.300336 6.026027 6.087089 8.180785 34 H 7.709150 7.234486 6.035159 5.949968 7.963141 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289273 2.457742 0.000000 29 C 10.462686 9.200182 6.809995 0.000000 30 H 10.948764 9.793590 7.387660 1.098698 0.000000 31 H 10.982746 9.509355 7.097054 1.099023 1.760623 32 H 10.798079 9.645186 7.340030 1.095614 1.774708 33 H 8.694504 7.337567 4.895843 2.205054 2.568670 34 H 8.719470 7.756167 5.674579 2.680028 3.471971 31 32 33 34 31 H 0.000000 32 H 1.774053 0.000000 33 H 2.581784 3.106089 0.000000 34 H 3.430200 2.362600 3.044831 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2622251 0.3031389 0.2990129 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6345329501 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000803 -0.000343 -0.000726 Rot= 1.000000 0.000065 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937159147 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004792085 0.006742532 -0.006022417 2 6 0.003956397 -0.006553939 0.006825489 3 6 0.001710353 -0.001994861 -0.000411780 4 1 -0.000522645 0.001526266 0.000081098 5 6 0.000124634 0.000067242 0.000075504 6 1 -0.000024070 0.000005960 0.000000085 7 1 0.000019680 -0.000033860 0.000010053 8 1 -0.000001279 0.000000839 0.000019926 9 14 0.000021577 0.000043207 0.000025388 10 6 -0.000027876 -0.000022013 -0.000055336 11 1 0.000075786 -0.000067133 0.000100273 12 1 -0.000057374 0.000132847 0.000019347 13 1 -0.000043351 -0.000077040 -0.000120628 14 6 -0.000017607 0.000007617 -0.000006889 15 1 0.000071339 0.000014332 -0.000007735 16 1 -0.000041168 -0.000033084 -0.000051680 17 1 -0.000027645 0.000044099 0.000062643 18 6 0.000025878 -0.000168890 -0.000013108 19 6 0.000002583 -0.000019399 -0.000000875 20 6 -0.000010881 0.000021442 0.000011433 21 6 -0.000004835 -0.000002105 0.000001198 22 6 -0.000006009 0.000017944 0.000004216 23 6 -0.000062334 0.000188334 0.000061536 24 1 0.000011841 -0.000041966 -0.000014595 25 1 -0.000000342 -0.000005579 -0.000000354 26 1 -0.000004660 0.000007907 0.000005288 27 1 0.000001591 -0.000007171 0.000000003 28 1 0.000007472 -0.000023326 -0.000006102 29 6 -0.000492916 0.000329546 -0.000407848 30 1 -0.000025604 -0.000062616 -0.000043267 31 1 -0.000081021 0.000018802 0.000007289 32 1 0.000065211 0.000005128 -0.000007247 33 1 -0.000217594 0.000344906 -0.000226876 34 1 0.000366953 -0.000405970 0.000085965 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825489 RMS 0.001471388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011266563 RMS 0.000869893 Search for a local minimum. Step number 69 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00848940 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01127 0.00000 0.05000 0.05000 2.56061 R2 2.84020 0.00060 0.00000 0.00266 0.00266 2.84287 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86924 0.00065 0.00000 0.00287 0.00287 2.87212 R5 2.06728 0.00033 0.00000 0.00146 0.00146 2.06874 R6 2.08514 -0.00001 0.00000 -0.00006 -0.00006 2.08507 R7 2.92594 0.00005 0.00000 0.00021 0.00021 2.92614 R8 3.63915 0.00003 0.00000 0.00011 0.00011 3.63927 R9 2.07484 -0.00001 0.00000 -0.00005 -0.00005 2.07479 R10 2.06790 0.00002 0.00000 0.00008 0.00008 2.06797 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57636 0.00002 0.00000 0.00009 0.00009 3.57645 R13 3.58826 0.00004 0.00000 0.00016 0.00016 3.58841 R14 3.58807 0.00000 0.00000 -0.00001 -0.00001 3.58806 R15 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07171 R16 2.07107 0.00001 0.00000 0.00005 0.00005 2.07112 R17 2.07105 -0.00001 0.00000 -0.00002 -0.00002 2.07103 R18 2.07251 0.00000 0.00000 0.00002 0.00002 2.07253 R19 2.07199 0.00000 0.00000 -0.00001 -0.00001 2.07198 R20 2.06937 0.00000 0.00000 -0.00001 -0.00001 2.06936 R21 2.66190 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65815 -0.00001 0.00000 -0.00003 -0.00003 2.65812 R23 2.63677 0.00000 0.00000 -0.00001 -0.00001 2.63676 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63879 0.00000 0.00000 -0.00001 -0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00000 0.00000 -0.00001 -0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07624 -0.00001 0.00000 -0.00003 -0.00003 2.07621 R33 2.07685 -0.00002 0.00000 -0.00008 -0.00008 2.07677 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17047 0.00048 0.00000 0.00213 0.00213 2.17260 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01898 -0.00062 0.00000 -0.00277 -0.00277 2.01621 A4 2.25197 0.00028 0.00000 0.00122 0.00122 2.25319 A5 2.03541 0.00030 0.00000 0.00131 0.00131 2.03672 A6 1.99580 -0.00057 0.00000 -0.00253 -0.00253 1.99327 A7 1.88829 -0.00004 0.00000 -0.00020 -0.00020 1.88809 A8 1.90875 0.00022 0.00000 0.00029 0.00029 1.90904 A9 2.03720 -0.00006 0.00000 0.00035 0.00035 2.03755 A10 1.85118 0.00044 0.00000 0.00007 0.00007 1.85124 A11 1.85376 -0.00040 0.00000 -0.00004 -0.00004 1.85372 A12 1.91495 -0.00013 0.00000 -0.00050 -0.00050 1.91446 A13 1.93277 -0.00002 0.00000 -0.00008 -0.00008 1.93269 A14 1.95267 0.00005 0.00000 0.00024 0.00024 1.95291 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87944 -0.00001 0.00000 -0.00005 -0.00005 1.87938 A17 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A18 1.88163 -0.00002 0.00000 -0.00010 -0.00010 1.88153 A19 1.91823 0.00000 0.00000 0.00002 0.00002 1.91824 A20 1.97747 0.00002 0.00000 0.00011 0.00011 1.97758 A21 1.87193 -0.00001 0.00000 -0.00002 -0.00002 1.87191 A22 1.90763 -0.00001 0.00000 -0.00003 -0.00003 1.90760 A23 1.92364 0.00000 0.00000 0.00001 0.00001 1.92365 A24 1.86380 -0.00002 0.00000 -0.00009 -0.00009 1.86371 A25 1.94232 0.00001 0.00000 0.00003 0.00003 1.94235 A26 1.91990 0.00003 0.00000 0.00013 0.00013 1.92004 A27 1.96296 -0.00002 0.00000 -0.00007 -0.00007 1.96289 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87373 -0.00001 0.00000 -0.00003 -0.00003 1.87369 A31 1.90993 0.00001 0.00000 0.00003 0.00003 1.90995 A32 1.95953 -0.00001 0.00000 -0.00006 -0.00006 1.95947 A33 1.96188 0.00003 0.00000 0.00014 0.00014 1.96202 A34 1.87431 0.00000 0.00000 -0.00001 -0.00001 1.87430 A35 1.87484 -0.00002 0.00000 -0.00007 -0.00007 1.87477 A36 1.87942 -0.00001 0.00000 -0.00004 -0.00004 1.87938 A37 2.10159 0.00001 0.00000 0.00002 0.00002 2.10161 A38 2.13646 0.00000 0.00000 -0.00002 -0.00002 2.13644 A39 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09200 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08706 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09034 0.00000 0.00000 -0.00001 -0.00001 2.09034 A54 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A55 1.94470 0.00010 0.00000 0.00045 0.00045 1.94515 A56 1.94438 0.00008 0.00000 0.00035 0.00035 1.94472 A57 1.94581 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88414 -0.00001 0.00000 -0.00006 -0.00006 1.88408 A60 1.88271 0.00000 0.00000 -0.00002 -0.00002 1.88269 D1 3.12070 -0.00035 0.00000 -0.00014 -0.00014 3.12056 D2 -0.02572 0.00035 0.00000 0.00016 0.00016 -0.02556 D3 0.01296 -0.00036 0.00000 -0.00022 -0.00022 0.01275 D4 -3.13346 0.00033 0.00000 0.00009 0.00009 -3.13338 D5 2.15757 -0.00007 0.00000 -0.00033 -0.00033 2.15724 D6 -2.05305 -0.00005 0.00000 -0.00021 -0.00021 -2.05326 D7 0.05124 -0.00006 0.00000 -0.00028 -0.00028 0.05096 D8 -1.01657 -0.00005 0.00000 -0.00020 -0.00020 -1.01678 D9 1.05599 -0.00002 0.00000 -0.00008 -0.00008 1.05591 D10 -3.12290 -0.00003 0.00000 -0.00015 -0.00015 -3.12306 D11 -1.39626 0.00123 0.00000 0.00000 0.00000 -1.39626 D12 2.87802 0.00061 0.00000 -0.00012 -0.00012 2.87789 D13 0.69176 0.00064 0.00000 0.00003 0.00003 0.69179 D14 1.75007 0.00054 0.00000 -0.00030 -0.00030 1.74977 D15 -0.25884 -0.00008 0.00000 -0.00043 -0.00043 -0.25926 D16 -2.44509 -0.00005 0.00000 -0.00027 -0.00027 -2.44536 D17 0.96830 0.00008 0.00000 -0.00020 -0.00020 0.96810 D18 3.06510 0.00009 0.00000 -0.00016 -0.00016 3.06494 D19 -1.11055 0.00010 0.00000 -0.00014 -0.00014 -1.11069 D20 -1.06429 -0.00022 0.00000 -0.00015 -0.00015 -1.06443 D21 1.03252 -0.00021 0.00000 -0.00011 -0.00011 1.03241 D22 3.14005 -0.00020 0.00000 -0.00009 -0.00009 3.13996 D23 -3.05958 0.00008 0.00000 0.00010 0.00010 -3.05948 D24 -0.96277 0.00009 0.00000 0.00014 0.00014 -0.96264 D25 1.14476 0.00009 0.00000 0.00016 0.00016 1.14492 D26 1.04984 0.00013 0.00000 -0.00011 -0.00011 1.04973 D27 -1.08981 0.00012 0.00000 -0.00017 -0.00017 -1.08998 D28 3.14114 0.00013 0.00000 -0.00011 -0.00011 3.14104 D29 -3.12692 -0.00026 0.00000 -0.00018 -0.00018 -3.12710 D30 1.01661 -0.00027 0.00000 -0.00023 -0.00023 1.01638 D31 -1.03562 -0.00026 0.00000 -0.00017 -0.00017 -1.03579 D32 -1.13329 -0.00002 0.00000 -0.00036 -0.00036 -1.13364 D33 3.01025 -0.00003 0.00000 -0.00041 -0.00041 3.00984 D34 0.95801 -0.00001 0.00000 -0.00035 -0.00035 0.95767 D35 -3.06855 -0.00011 0.00000 -0.00047 -0.00047 -3.06902 D36 -0.98414 -0.00010 0.00000 -0.00046 -0.00046 -0.98460 D37 1.10346 -0.00010 0.00000 -0.00045 -0.00045 1.10301 D38 -0.88815 -0.00008 0.00000 -0.00034 -0.00034 -0.88849 D39 1.19626 -0.00007 0.00000 -0.00033 -0.00033 1.19594 D40 -2.99932 -0.00007 0.00000 -0.00032 -0.00032 -2.99965 D41 1.15510 -0.00010 0.00000 -0.00046 -0.00046 1.15464 D42 -3.04368 -0.00010 0.00000 -0.00045 -0.00045 -3.04412 D43 -0.95608 -0.00010 0.00000 -0.00044 -0.00044 -0.95652 D44 -2.92208 0.00006 0.00000 0.00027 0.00027 -2.92181 D45 -0.84269 0.00005 0.00000 0.00024 0.00024 -0.84245 D46 1.27956 0.00006 0.00000 0.00025 0.00025 1.27980 D47 1.21559 0.00004 0.00000 0.00019 0.00019 1.21578 D48 -2.98820 0.00004 0.00000 0.00016 0.00016 -2.98804 D49 -0.86596 0.00004 0.00000 0.00017 0.00017 -0.86580 D50 -0.86511 0.00005 0.00000 0.00024 0.00024 -0.86486 D51 1.21429 0.00005 0.00000 0.00021 0.00021 1.21450 D52 -2.94666 0.00005 0.00000 0.00022 0.00022 -2.94644 D53 1.25015 -0.00004 0.00000 -0.00018 -0.00018 1.24997 D54 -1.88385 -0.00011 0.00000 -0.00047 -0.00047 -1.88432 D55 -2.94520 -0.00004 0.00000 -0.00017 -0.00017 -2.94537 D56 0.20398 -0.00010 0.00000 -0.00045 -0.00045 0.20353 D57 -0.87492 -0.00006 0.00000 -0.00025 -0.00025 -0.87517 D58 2.27426 -0.00012 0.00000 -0.00053 -0.00053 2.27372 D59 -3.13163 -0.00006 0.00000 -0.00025 -0.00025 -3.13189 D60 0.01303 -0.00006 0.00000 -0.00026 -0.00026 0.01277 D61 0.00276 0.00000 0.00000 0.00002 0.00002 0.00278 D62 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D63 3.13361 0.00006 0.00000 0.00026 0.00026 3.13387 D64 -0.01269 0.00007 0.00000 0.00029 0.00029 -0.01240 D65 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00064 D66 3.13626 0.00000 0.00000 0.00002 0.00002 3.13627 D67 -0.00242 0.00000 0.00000 -0.00002 -0.00002 -0.00244 D68 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D69 3.13614 0.00000 0.00000 -0.00001 -0.00001 3.13613 D70 -0.00297 0.00000 0.00000 -0.00002 -0.00002 -0.00298 D71 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D72 -3.14012 0.00000 0.00000 0.00002 0.00002 -3.14010 D73 3.13897 0.00000 0.00000 0.00002 0.00002 3.13899 D74 -0.00101 0.00000 0.00000 0.00002 0.00002 -0.00099 D75 0.00222 0.00000 0.00000 -0.00001 -0.00001 0.00221 D76 -3.13841 0.00000 0.00000 -0.00001 -0.00001 -3.13843 D77 -3.14098 0.00000 0.00000 -0.00002 -0.00002 -3.14100 D78 0.00157 0.00000 0.00000 -0.00002 -0.00002 0.00155 D79 -0.00184 0.00000 0.00000 0.00001 0.00001 -0.00183 D80 -3.13878 0.00000 0.00000 -0.00002 -0.00002 -3.13880 D81 3.13880 0.00000 0.00000 0.00001 0.00001 3.13881 D82 0.00186 0.00000 0.00000 -0.00002 -0.00002 0.00184 Item Value Threshold Converged? Maximum Force 0.011267 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.029342 0.001800 NO RMS Displacement 0.008496 0.001200 NO Predicted change in Energy=-3.973795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357249 0.690975 0.306339 2 6 0 0.447484 -0.185597 0.954484 3 6 0 1.521775 0.087804 1.994255 4 1 0 2.433547 0.418795 1.468377 5 6 0 1.894790 -1.234890 2.707718 6 1 0 2.199961 -1.997091 1.978766 7 1 0 2.720893 -1.099441 3.412525 8 1 0 1.042274 -1.643486 3.264601 9 14 0 1.134243 1.444910 3.304542 10 6 0 -0.408032 0.966117 4.291447 11 1 0 -0.692279 1.757740 4.994592 12 1 0 -1.252184 0.802214 3.611934 13 1 0 -0.267562 0.043897 4.866655 14 6 0 0.885658 3.169319 2.549251 15 1 0 0.894167 3.921794 3.347085 16 1 0 1.681683 3.432067 1.842496 17 1 0 -0.070124 3.260721 2.022679 18 6 0 2.639604 1.562422 4.455725 19 6 0 3.844903 2.129660 3.997833 20 6 0 4.970188 2.218528 4.818039 21 6 0 4.917349 1.740924 6.129139 22 6 0 3.735140 1.176923 6.609551 23 6 0 2.614389 1.089913 5.780364 24 1 0 1.703843 0.648523 6.178955 25 1 0 3.684257 0.805201 7.630112 26 1 0 5.791546 1.809661 6.771641 27 1 0 5.886728 2.661792 4.436220 28 1 0 3.911350 2.514275 2.981367 29 6 0 -1.376151 0.305078 -0.731007 30 1 0 -2.380433 0.657432 -0.458295 31 1 0 -1.143900 0.752274 -1.707650 32 1 0 -1.423514 -0.781683 -0.861574 33 1 0 -0.268245 1.758843 0.502294 34 1 0 0.317772 -1.244985 0.710952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596846 1.519860 0.000000 4 H 3.035285 2.138649 1.103373 0.000000 5 C 3.814086 2.503905 1.548447 2.135627 0.000000 6 H 4.069648 2.720632 2.192479 2.480235 1.097931 7 H 4.725350 3.470657 2.204296 2.483409 1.094324 8 H 4.019911 2.795685 2.200242 3.068398 1.097202 9 Si 3.432520 2.941592 1.925817 2.472369 2.848852 10 C 3.994918 3.632310 3.126128 4.042754 3.557473 11 H 4.819747 4.625807 4.085675 4.898751 4.569305 12 H 3.426404 3.305553 3.289698 4.280941 3.856273 13 H 4.606869 3.983596 3.384425 4.357159 3.312411 14 C 3.566184 3.740420 3.195059 3.336111 4.521119 15 H 4.609813 4.774382 4.113821 4.262656 5.291637 16 H 3.745745 3.924195 3.351522 3.128110 4.751264 17 H 3.103524 3.645006 3.549980 3.827815 4.953856 18 C 5.192105 4.485493 3.079427 3.205400 3.381601 19 C 5.775380 5.115158 3.685162 3.364095 4.097259 20 C 7.146358 6.415740 4.940171 4.570976 5.083072 21 C 7.926461 7.104100 5.599999 5.444264 5.449537 22 C 7.530888 6.681686 5.233175 5.357292 4.942472 23 C 6.241374 5.441647 4.066036 4.367647 3.919654 24 H 6.223948 5.437766 4.226023 4.772295 3.953883 25 H 8.365673 7.484811 6.078970 6.299252 5.620865 26 H 8.992178 8.147354 6.634693 6.429252 6.400740 27 H 7.741271 7.058008 5.625071 5.075784 5.840155 28 H 5.357344 4.836933 3.545732 2.977260 4.265868 29 C 1.504381 2.531262 3.983997 4.400456 4.989527 30 H 2.163114 3.271659 4.643996 5.190704 5.646419 31 H 2.163037 3.240226 4.609930 4.795465 5.716462 32 H 2.160940 2.674700 4.193626 4.663340 4.894526 33 H 1.089341 2.120752 2.867489 3.166816 4.301750 34 H 2.089810 1.094731 2.207446 2.796133 2.544437 6 7 8 9 10 6 H 0.000000 7 H 1.769975 0.000000 8 H 1.765969 1.770771 0.000000 9 Si 3.839377 3.000474 3.090024 0.000000 10 C 4.575011 3.850871 3.157187 1.892574 0.000000 11 H 5.617741 4.723999 4.191644 2.508050 1.096301 12 H 4.735045 4.409240 3.371442 2.490498 1.095990 13 H 4.312100 3.514624 2.670114 2.523507 1.095940 14 C 5.361403 4.726060 4.868198 1.898906 3.092407 15 H 6.213743 5.343596 5.567862 2.488855 3.365051 16 H 5.455542 4.907088 5.309658 2.527066 4.055265 17 H 5.727112 5.360267 5.179870 2.528012 3.244488 18 C 4.358755 2.860138 3.774663 1.898721 3.109767 19 C 4.879810 3.468873 4.756994 2.880488 4.418992 20 C 5.788530 4.247790 5.723359 4.195668 5.547169 21 C 6.211486 4.502454 5.888635 4.730525 5.686574 22 C 5.820250 4.053580 5.137599 4.214210 4.752254 23 C 4.914621 3.226652 4.033867 2.906295 3.371532 24 H 4.988688 3.426793 3.766224 3.036598 2.850188 25 H 6.480254 4.726921 5.659844 5.061853 5.283882 26 H 7.096654 5.401430 6.839528 5.817585 6.730356 27 H 6.429348 5.021687 6.586110 5.034641 6.520757 28 H 4.928132 3.829103 5.059525 2.993377 4.771809 29 C 5.042958 5.993938 5.060688 4.887428 5.157448 30 H 5.828015 6.640284 5.555996 5.208839 5.152252 31 H 5.685955 6.676951 5.936523 5.549032 6.047843 32 H 4.761756 5.961963 4.883456 5.371812 5.535308 33 H 4.730650 5.057092 4.574237 3.149305 3.873711 34 H 2.390743 3.618655 2.684181 3.824770 4.270328 11 12 13 14 15 11 H 0.000000 12 H 1.771516 0.000000 13 H 1.770313 1.766026 0.000000 14 C 3.234523 3.361971 4.058145 0.000000 15 H 3.148686 3.795886 4.323978 1.096736 0.000000 16 H 4.286581 4.319098 4.942143 1.096446 1.767427 17 H 3.387964 3.157096 4.298272 1.095058 1.766615 18 C 3.380824 4.054122 3.305509 3.048456 3.137239 19 C 4.660244 5.281223 4.692294 3.454910 3.513126 20 C 5.683928 6.494501 5.671456 4.768101 4.656046 21 C 5.723234 6.729089 5.599738 5.577674 5.355559 22 C 4.748419 5.830910 4.510328 5.345580 5.123391 23 C 3.463739 4.442437 3.199165 4.213376 4.110908 24 H 2.893869 3.918076 2.444206 4.494284 4.403336 25 H 5.196861 6.365078 4.881921 6.263893 5.986825 26 H 6.723138 7.785424 6.592396 6.613999 6.338218 27 H 6.664265 7.423041 6.701786 5.369259 5.263030 28 H 5.081223 5.476390 5.207723 3.125799 3.349366 29 C 5.946460 4.373059 5.712355 4.907112 5.904728 30 H 5.813305 4.226188 5.761574 5.101202 5.988320 31 H 6.792274 5.320921 6.670177 5.299285 6.304754 32 H 6.424800 4.748722 5.901730 5.707576 6.723627 33 H 4.512267 3.398991 4.689210 2.740615 3.757978 34 H 5.327864 3.882200 4.390182 4.815383 5.828982 16 17 18 19 20 16 H 0.000000 17 H 1.769365 0.000000 18 C 3.352931 4.018278 0.000000 19 C 3.319828 4.528572 1.408606 0.000000 20 C 4.597912 5.857043 2.448136 1.395315 0.000000 21 C 5.630702 6.636843 2.832014 2.417380 1.396382 22 C 5.659256 6.313608 2.446994 2.782235 2.412427 23 C 4.675728 5.102864 1.406617 2.402635 2.783816 24 H 5.153007 5.219691 2.163419 3.396351 3.871178 25 H 6.663875 7.181105 3.426575 3.869555 3.399834 26 H 6.619641 7.682278 3.919099 3.403797 2.158324 27 H 5.000313 6.455074 3.428238 2.155087 1.087343 28 H 2.666605 4.162739 2.167278 1.088828 2.140553 29 C 5.074576 4.245505 6.679025 7.276704 8.644606 30 H 5.430748 4.274327 7.082892 7.796110 9.181957 31 H 5.269606 4.621759 7.277255 7.703109 9.061821 32 H 5.891514 5.147000 7.090658 7.736018 9.063040 33 H 2.897937 2.146266 4.911596 5.410571 6.802804 34 H 5.001546 4.708766 5.224534 5.884935 7.106972 21 22 23 24 25 21 C 0.000000 22 C 1.395174 0.000000 23 C 2.418488 1.396855 0.000000 24 H 3.394472 2.142612 1.087563 0.000000 25 H 2.156157 1.087341 2.155747 2.460171 0.000000 26 H 1.087085 2.157646 3.405142 4.290551 2.487283 27 H 2.157236 3.399638 3.871140 4.958518 4.301018 28 H 3.393903 3.870825 3.397838 4.310300 4.958159 29 C 9.419734 8.987168 7.677130 7.573103 9.786019 30 H 9.890695 9.360798 8.003509 7.793233 10.110619 31 H 9.956477 9.652005 8.385053 8.385640 10.512265 32 H 9.769348 9.287926 7.995179 7.835491 10.035750 33 H 7.651934 7.325593 6.051039 6.111172 8.205943 34 H 7.708989 7.234467 6.035324 5.950263 7.963119 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289265 2.457738 0.000000 29 C 10.484721 9.219747 6.827879 0.000000 30 H 10.971820 9.814259 7.407136 1.098684 0.000000 31 H 11.005311 9.530117 7.116676 1.098980 1.760369 32 H 10.818417 9.662494 7.354747 1.095600 1.774649 33 H 8.719424 7.360352 4.917874 2.204976 2.568497 34 H 8.719232 7.755888 5.674559 2.711331 3.502376 31 32 33 34 31 H 0.000000 32 H 1.773993 0.000000 33 H 2.581435 3.106293 0.000000 34 H 3.460516 2.391562 3.067562 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2615169 0.3021771 0.2980491 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5417034637 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000811 0.000218 0.000747 Rot= 1.000000 -0.000054 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936936151 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011311457 -0.011124179 0.007075008 2 6 -0.012155808 0.011438396 -0.006260874 3 6 0.000659893 -0.001555373 -0.001302487 4 1 -0.000507717 0.001583349 0.000055669 5 6 -0.000102611 -0.000050100 -0.000093777 6 1 -0.000004204 -0.000024917 -0.000009752 7 1 -0.000000193 0.000051152 -0.000055608 8 1 0.000022193 0.000025060 0.000002966 9 14 -0.000193668 0.000185229 -0.000033748 10 6 -0.000036690 -0.000038222 -0.000072891 11 1 0.000095635 -0.000060727 0.000108857 12 1 0.000001931 0.000130887 -0.000002649 13 1 -0.000045815 -0.000084704 -0.000100327 14 6 0.000007143 -0.000037728 -0.000040191 15 1 0.000075923 -0.000004208 -0.000004870 16 1 -0.000035059 -0.000026052 -0.000053535 17 1 -0.000036384 -0.000016116 0.000049405 18 6 0.000027350 -0.000174264 -0.000023428 19 6 0.000012978 -0.000022582 -0.000010867 20 6 -0.000005683 0.000024977 0.000006618 21 6 0.000003809 0.000000210 0.000002796 22 6 -0.000008797 0.000015293 0.000012515 23 6 -0.000070275 0.000174216 0.000072857 24 1 0.000011366 -0.000040250 -0.000014582 25 1 -0.000000983 -0.000005048 -0.000000456 26 1 -0.000004469 0.000007617 0.000004630 27 1 0.000000812 -0.000006249 0.000000084 28 1 0.000007130 -0.000021016 -0.000007628 29 6 0.000808480 -0.000568311 0.000740018 30 1 0.000024295 -0.000005675 0.000133519 31 1 0.000072618 0.000080379 0.000017048 32 1 -0.000013224 0.000001865 -0.000087026 33 1 0.000465609 -0.000577811 0.000299231 34 1 -0.000387038 0.000724901 -0.000406525 ------------------------------------------------------------------- Cartesian Forces: Max 0.012155808 RMS 0.002485605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019326282 RMS 0.001476939 Search for a local minimum. Step number 70 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846032 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01933 0.00000 -0.05000 -0.05000 2.51061 R2 2.84287 -0.00103 0.00000 -0.00267 -0.00267 2.84020 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87212 -0.00111 0.00000 -0.00288 -0.00288 2.86924 R5 2.06874 -0.00056 0.00000 -0.00146 -0.00146 2.06728 R6 2.08507 0.00003 0.00000 0.00007 0.00007 2.08514 R7 2.92614 -0.00009 0.00000 -0.00023 -0.00023 2.92591 R8 3.63927 -0.00004 0.00000 -0.00011 -0.00011 3.63916 R9 2.07479 0.00002 0.00000 0.00006 0.00006 2.07484 R10 2.06797 -0.00003 0.00000 -0.00008 -0.00008 2.06790 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57645 -0.00004 0.00000 -0.00009 -0.00009 3.57635 R13 3.58841 -0.00006 0.00000 -0.00015 -0.00015 3.58827 R14 3.58806 0.00000 0.00000 0.00001 0.00001 3.58807 R15 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R16 2.07112 -0.00002 0.00000 -0.00005 -0.00005 2.07107 R17 2.07103 0.00001 0.00000 0.00003 0.00003 2.07106 R18 2.07253 -0.00001 0.00000 -0.00002 -0.00002 2.07251 R19 2.07198 0.00000 0.00000 0.00001 0.00001 2.07200 R20 2.06936 0.00001 0.00000 0.00002 0.00002 2.06938 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65812 0.00001 0.00000 0.00003 0.00003 2.65815 R23 2.63676 0.00000 0.00000 0.00000 0.00000 2.63677 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63878 0.00000 0.00000 0.00001 0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 0.00001 0.00000 0.00002 0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00001 0.00000 0.00001 0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07621 0.00001 0.00000 0.00003 0.00003 2.07624 R33 2.07677 0.00003 0.00000 0.00008 0.00008 2.07685 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17260 -0.00082 0.00000 -0.00212 -0.00212 2.17047 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01621 0.00107 0.00000 0.00277 0.00277 2.01898 A4 2.25319 -0.00047 0.00000 -0.00123 -0.00123 2.25196 A5 2.03672 -0.00050 0.00000 -0.00130 -0.00130 2.03542 A6 1.99327 0.00098 0.00000 0.00253 0.00253 1.99580 A7 1.88809 0.00007 0.00000 0.00015 0.00015 1.88824 A8 1.90904 0.00006 0.00000 -0.00024 -0.00024 1.90880 A9 2.03755 -0.00026 0.00000 -0.00034 -0.00034 2.03721 A10 1.85124 0.00043 0.00000 0.00001 0.00001 1.85126 A11 1.85372 -0.00044 0.00000 -0.00012 -0.00012 1.85360 A12 1.91446 0.00020 0.00000 0.00056 0.00056 1.91502 A13 1.93269 0.00003 0.00000 0.00009 0.00009 1.93278 A14 1.95291 -0.00009 0.00000 -0.00024 -0.00024 1.95266 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87938 0.00002 0.00000 0.00006 0.00006 1.87944 A17 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86964 A18 1.88153 0.00004 0.00000 0.00010 0.00010 1.88163 A19 1.91824 0.00002 0.00000 0.00006 0.00006 1.91830 A20 1.97758 -0.00007 0.00000 -0.00017 -0.00017 1.97740 A21 1.87191 0.00001 0.00000 0.00004 0.00004 1.87194 A22 1.90760 0.00003 0.00000 0.00008 0.00008 1.90768 A23 1.92365 -0.00002 0.00000 -0.00006 -0.00006 1.92360 A24 1.86371 0.00002 0.00000 0.00005 0.00005 1.86376 A25 1.94235 -0.00001 0.00000 -0.00002 -0.00002 1.94234 A26 1.92004 -0.00004 0.00000 -0.00011 -0.00011 1.91993 A27 1.96289 0.00001 0.00000 0.00003 0.00003 1.96292 A28 1.88172 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87369 0.00001 0.00000 0.00004 0.00004 1.87373 A31 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A32 1.95947 0.00001 0.00000 0.00002 0.00002 1.95949 A33 1.96202 -0.00005 0.00000 -0.00012 -0.00012 1.96190 A34 1.87430 0.00000 0.00000 0.00000 0.00000 1.87430 A35 1.87477 0.00003 0.00000 0.00008 0.00008 1.87485 A36 1.87938 0.00001 0.00000 0.00003 0.00003 1.87941 A37 2.10161 0.00000 0.00000 -0.00001 -0.00001 2.10160 A38 2.13644 0.00000 0.00000 0.00000 0.00000 2.13644 A39 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12309 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08706 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12199 A53 2.09034 0.00000 0.00000 0.00000 0.00000 2.09034 A54 2.07085 0.00000 0.00000 0.00001 0.00001 2.07085 A55 1.94515 -0.00017 0.00000 -0.00045 -0.00045 1.94470 A56 1.94472 -0.00013 0.00000 -0.00035 -0.00035 1.94438 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85830 A59 1.88408 0.00002 0.00000 0.00005 0.00005 1.88413 A60 1.88269 0.00001 0.00000 0.00002 0.00002 1.88272 D1 3.12056 -0.00031 0.00000 0.00000 0.00000 3.12056 D2 -0.02556 0.00033 0.00000 0.00005 0.00005 -0.02551 D3 0.01275 -0.00033 0.00000 -0.00005 -0.00005 0.01269 D4 -3.13338 0.00031 0.00000 0.00000 0.00000 -3.13337 D5 2.15724 -0.00002 0.00000 -0.00006 -0.00006 2.15718 D6 -2.05326 -0.00007 0.00000 -0.00018 -0.00018 -2.05344 D7 0.05096 -0.00004 0.00000 -0.00011 -0.00011 0.05085 D8 -1.01678 -0.00003 0.00000 -0.00007 -0.00007 -1.01684 D9 1.05591 -0.00007 0.00000 -0.00019 -0.00019 1.05572 D10 -3.12306 -0.00004 0.00000 -0.00011 -0.00011 -3.12317 D11 -1.39626 0.00122 0.00000 0.00000 0.00000 -1.39626 D12 2.87789 0.00064 0.00000 0.00003 0.00003 2.87792 D13 0.69179 0.00052 0.00000 -0.00027 -0.00027 0.69153 D14 1.74977 0.00059 0.00000 -0.00005 -0.00005 1.74972 D15 -0.25926 0.00001 0.00000 -0.00002 -0.00002 -0.25928 D16 -2.44536 -0.00011 0.00000 -0.00031 -0.00031 -2.44567 D17 0.96810 0.00016 0.00000 0.00008 0.00008 0.96818 D18 3.06494 0.00015 0.00000 0.00005 0.00005 3.06500 D19 -1.11069 0.00014 0.00000 0.00002 0.00002 -1.11067 D20 -1.06443 -0.00018 0.00000 0.00001 0.00001 -1.06442 D21 1.03241 -0.00019 0.00000 -0.00001 -0.00001 1.03240 D22 3.13996 -0.00020 0.00000 -0.00005 -0.00005 3.13992 D23 -3.05948 0.00001 0.00000 -0.00012 -0.00012 -3.05960 D24 -0.96264 0.00000 0.00000 -0.00015 -0.00015 -0.96278 D25 1.14492 -0.00001 0.00000 -0.00018 -0.00018 1.14474 D26 1.04973 0.00012 0.00000 -0.00008 -0.00008 1.04965 D27 -1.08998 0.00011 0.00000 -0.00011 -0.00011 -1.09009 D28 3.14104 0.00012 0.00000 -0.00009 -0.00009 3.14094 D29 -3.12710 -0.00029 0.00000 -0.00019 -0.00019 -3.12729 D30 1.01638 -0.00030 0.00000 -0.00022 -0.00022 1.01616 D31 -1.03579 -0.00030 0.00000 -0.00020 -0.00020 -1.03599 D32 -1.13364 0.00008 0.00000 0.00003 0.00003 -1.13361 D33 3.00984 0.00006 0.00000 0.00000 0.00000 3.00983 D34 0.95767 0.00007 0.00000 0.00001 0.00001 0.95768 D35 -3.06902 -0.00007 0.00000 -0.00018 -0.00018 -3.06920 D36 -0.98460 -0.00007 0.00000 -0.00017 -0.00017 -0.98477 D37 1.10301 -0.00007 0.00000 -0.00018 -0.00018 1.10283 D38 -0.88849 -0.00012 0.00000 -0.00031 -0.00031 -0.88879 D39 1.19594 -0.00011 0.00000 -0.00029 -0.00029 1.19564 D40 -2.99965 -0.00012 0.00000 -0.00030 -0.00030 -2.99995 D41 1.15464 -0.00009 0.00000 -0.00023 -0.00023 1.15441 D42 -3.04412 -0.00008 0.00000 -0.00021 -0.00021 -3.04434 D43 -0.95652 -0.00009 0.00000 -0.00022 -0.00022 -0.95675 D44 -2.92181 0.00005 0.00000 0.00012 0.00012 -2.92169 D45 -0.84245 0.00005 0.00000 0.00014 0.00014 -0.84231 D46 1.27980 0.00004 0.00000 0.00011 0.00011 1.27991 D47 1.21578 0.00004 0.00000 0.00011 0.00011 1.21588 D48 -2.98804 0.00005 0.00000 0.00012 0.00012 -2.98792 D49 -0.86580 0.00004 0.00000 0.00009 0.00009 -0.86571 D50 -0.86486 0.00004 0.00000 0.00010 0.00010 -0.86476 D51 1.21450 0.00004 0.00000 0.00011 0.00011 1.21462 D52 -2.94644 0.00003 0.00000 0.00009 0.00009 -2.94635 D53 1.24997 -0.00008 0.00000 -0.00020 -0.00020 1.24978 D54 -1.88432 -0.00014 0.00000 -0.00035 -0.00035 -1.88467 D55 -2.94537 -0.00005 0.00000 -0.00014 -0.00014 -2.94550 D56 0.20353 -0.00011 0.00000 -0.00029 -0.00029 0.20323 D57 -0.87517 -0.00001 0.00000 -0.00004 -0.00004 -0.87521 D58 2.27372 -0.00008 0.00000 -0.00020 -0.00020 2.27353 D59 -3.13189 -0.00006 0.00000 -0.00014 -0.00014 -3.13203 D60 0.01277 -0.00006 0.00000 -0.00014 -0.00014 0.01263 D61 0.00278 0.00000 0.00000 0.00001 0.00001 0.00278 D62 -3.13575 0.00000 0.00000 0.00001 0.00001 -3.13574 D63 3.13387 0.00006 0.00000 0.00015 0.00015 3.13402 D64 -0.01240 0.00006 0.00000 0.00016 0.00016 -0.01223 D65 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00065 D66 3.13627 0.00000 0.00000 0.00001 0.00001 3.13629 D67 -0.00244 0.00000 0.00000 -0.00001 -0.00001 -0.00245 D68 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D69 3.13613 0.00000 0.00000 -0.00001 -0.00001 3.13612 D70 -0.00298 0.00000 0.00000 -0.00001 -0.00001 -0.00299 D71 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D72 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D73 3.13899 0.00000 0.00000 0.00001 0.00001 3.13900 D74 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D75 0.00221 0.00000 0.00000 -0.00001 -0.00001 0.00220 D76 -3.13843 0.00000 0.00000 -0.00001 -0.00001 -3.13844 D77 -3.14100 0.00000 0.00000 -0.00001 -0.00001 -3.14101 D78 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00154 D79 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00182 D80 -3.13880 0.00000 0.00000 -0.00001 -0.00001 -3.13881 D81 3.13881 0.00000 0.00000 0.00001 0.00001 3.13882 D82 0.00184 0.00000 0.00000 -0.00001 -0.00001 0.00184 Item Value Threshold Converged? Maximum Force 0.019326 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.029581 0.001800 NO RMS Displacement 0.008455 0.001200 NO Predicted change in Energy=-1.624362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344724 0.683027 0.319173 2 6 0 0.443538 -0.179099 0.951979 3 6 0 1.517664 0.091802 1.990346 4 1 0 2.429366 0.423072 1.464442 5 6 0 1.890153 -1.232283 2.701233 6 1 0 2.194358 -1.993519 1.970825 7 1 0 2.716787 -1.098388 3.405651 8 1 0 1.037743 -1.641210 3.257973 9 14 0 1.131510 1.447521 3.302388 10 6 0 -0.410640 0.968614 4.289338 11 1 0 -0.693943 1.759533 4.993663 12 1 0 -1.255135 0.806280 3.609921 13 1 0 -0.270641 0.045514 4.863276 14 6 0 0.883845 3.172818 2.549020 15 1 0 0.893253 3.924452 3.347623 16 1 0 1.679733 3.435738 1.842165 17 1 0 -0.072134 3.265323 2.022982 18 6 0 2.637351 1.562710 4.453187 19 6 0 3.842923 2.129539 3.995468 20 6 0 4.968506 2.216870 4.815434 21 6 0 4.915705 1.738101 6.126118 22 6 0 3.733235 1.174472 6.606357 23 6 0 2.612179 1.089000 5.777412 24 1 0 1.701443 0.647866 6.175851 25 1 0 3.682389 0.801847 7.626591 26 1 0 5.790132 1.805649 6.768434 27 1 0 5.885247 2.659840 4.433758 28 1 0 3.909347 2.515045 2.979335 29 6 0 -1.363288 0.298387 -0.716925 30 1 0 -2.367258 0.650615 -0.442843 31 1 0 -1.131428 0.746799 -1.693151 32 1 0 -1.410947 -0.788213 -0.848831 33 1 0 -0.253539 1.749526 0.517947 34 1 0 0.311140 -1.236621 0.705272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571158 1.518335 0.000000 4 H 3.012439 2.137461 1.103411 0.000000 5 C 3.786462 2.502355 1.548324 2.135557 0.000000 6 H 4.042126 2.719474 2.192455 2.480235 1.097960 7 H 4.698152 3.468899 2.203982 2.483092 1.094283 8 H 3.993724 2.794361 2.200121 3.068327 1.097171 9 Si 3.415156 2.940004 1.925759 2.472240 2.849259 10 C 3.980969 3.631093 3.126104 4.042683 3.558044 11 H 4.809540 4.624648 4.085639 4.898631 4.569874 12 H 3.416586 3.304711 3.289668 4.280826 3.856720 13 H 4.589203 3.982305 3.384362 4.357139 3.313039 14 C 3.560991 3.738952 3.194762 3.335573 4.521143 15 H 4.605533 4.772891 4.113551 4.262121 5.291837 16 H 3.741035 3.922710 3.351139 3.127424 4.751072 17 H 3.105724 3.643763 3.549615 3.827252 4.953691 18 C 5.172685 4.483879 3.079424 3.205406 3.382252 19 C 5.757075 5.113556 3.685067 3.363966 4.097584 20 C 7.127373 6.414225 4.940177 4.571005 5.083577 21 C 7.906068 7.102652 5.600143 5.444485 5.450412 22 C 7.509990 6.680289 5.233402 5.357609 4.943624 23 C 6.220969 5.440210 4.066231 4.367904 3.920784 24 H 6.203926 5.436454 4.226279 4.772607 3.955191 25 H 8.344465 7.483506 6.079264 6.299652 5.622183 26 H 8.971605 8.145946 6.634861 6.429510 6.401639 27 H 7.723350 7.056526 5.625021 5.075735 5.840465 28 H 5.341336 4.835330 3.545470 2.976843 4.265788 29 C 1.502971 2.505565 3.958772 4.377000 4.961011 30 H 2.161566 3.245694 4.617933 5.166925 5.617479 31 H 2.161578 3.214735 4.584197 4.770162 5.688350 32 H 2.160003 2.655758 4.172783 4.643969 4.867999 33 H 1.088690 2.096162 2.837810 3.138998 4.272392 34 H 2.065012 1.093958 2.207220 2.796033 2.545026 6 7 8 9 10 6 H 0.000000 7 H 1.770005 0.000000 8 H 1.765964 1.770777 0.000000 9 Si 3.839722 3.000903 3.090473 0.000000 10 C 4.575560 3.851519 3.157960 1.892524 0.000000 11 H 5.618294 4.724677 4.192423 2.507995 1.096306 12 H 4.735452 4.409722 3.372145 2.490349 1.095962 13 H 4.312788 3.515381 2.670937 2.523494 1.095955 14 C 5.361231 4.726171 4.868384 1.898829 3.092396 15 H 6.213761 5.343928 5.568259 2.488775 3.365106 16 H 5.455110 4.906961 5.309620 2.527016 4.055245 17 H 5.726703 5.360208 5.179874 2.527854 3.244354 18 C 4.359487 2.860959 3.775233 1.898726 3.109669 19 C 4.880221 3.469234 4.757256 2.880498 4.418925 20 C 5.789220 4.248372 5.723754 4.195682 5.547083 21 C 6.212663 4.503539 5.889363 4.730542 5.686460 22 C 5.821724 4.055069 5.138620 4.214231 4.752121 23 C 4.915953 3.228135 4.034906 2.906314 3.371392 24 H 4.990202 3.428459 3.767542 3.036619 2.850035 25 H 6.481974 4.728595 5.661051 5.061878 5.283744 26 H 7.097910 5.402517 6.840276 5.817602 6.730238 27 H 6.429810 5.021994 6.586334 5.034653 6.520682 28 H 4.928025 3.828948 5.059467 2.993384 4.771775 29 C 5.013350 5.966039 5.032574 4.868203 5.139982 30 H 5.798757 6.611916 5.526530 5.186829 5.130597 31 H 5.656405 6.649154 5.909443 5.528771 6.029835 32 H 4.733017 5.935909 4.856905 5.356792 5.521580 33 H 4.702493 5.027154 4.546673 3.124529 3.854594 34 H 2.391867 3.619156 2.684758 3.823955 4.269609 11 12 13 14 15 11 H 0.000000 12 H 1.771545 0.000000 13 H 1.770324 1.766039 0.000000 14 C 3.234667 3.361733 4.058158 0.000000 15 H 3.148891 3.795704 4.324120 1.096726 0.000000 16 H 4.286717 4.318849 4.942134 1.096453 1.767427 17 H 3.388067 3.156700 4.298121 1.095067 1.766664 18 C 3.380587 4.053977 3.305521 3.048455 3.137191 19 C 4.660091 5.281084 4.692297 3.454964 3.513113 20 C 5.683682 6.494361 5.671484 4.768115 4.655963 21 C 5.722855 6.728953 5.599804 5.577629 5.355398 22 C 4.747945 5.830783 4.510421 5.345502 5.123205 23 C 3.463281 4.442304 3.199243 4.213306 4.110762 24 H 2.893310 3.917964 2.444339 4.494191 4.403187 25 H 5.196321 6.364967 4.882048 6.263791 5.986610 26 H 6.722735 7.785289 6.592470 6.613944 6.338035 27 H 6.664067 7.422900 6.701801 5.369302 5.262977 28 H 5.081200 5.476257 5.207697 3.125939 3.349460 29 C 5.932435 4.357894 5.691789 4.896770 5.895835 30 H 5.795282 4.205466 5.737321 5.087478 5.976335 31 H 6.777205 5.304847 6.649774 5.286105 6.293347 32 H 6.414035 4.737843 5.884180 5.700985 6.717796 33 H 4.497342 3.384259 4.667529 2.728491 3.748667 34 H 5.327047 3.881191 4.389913 4.813580 5.827310 16 17 18 19 20 16 H 0.000000 17 H 1.769400 0.000000 18 C 3.353013 4.018221 0.000000 19 C 3.319978 4.528617 1.408618 0.000000 20 C 4.598043 5.857055 2.448149 1.395317 0.000000 21 C 5.630786 6.636768 2.832025 2.417387 1.396389 22 C 5.659304 6.313464 2.447006 2.782253 2.412446 23 C 4.675768 5.102712 1.406630 2.402660 2.783841 24 H 5.153012 5.219481 2.163431 3.396375 3.871202 25 H 6.663902 7.180919 3.426589 3.869572 3.399851 26 H 6.619720 7.682196 3.919109 3.403803 2.158328 27 H 5.000472 6.455141 3.428250 2.155089 1.087342 28 H 2.666836 4.162899 2.167291 1.088830 2.140557 29 C 5.064769 4.239914 6.658354 7.257023 8.624337 30 H 5.418146 4.264339 7.060392 7.775099 9.160571 31 H 5.256565 4.612451 7.255816 7.682221 9.040574 32 H 5.885195 5.144986 7.072973 7.719045 9.044990 33 H 2.886937 2.143753 4.886538 5.386887 6.779127 34 H 4.999651 4.706459 5.224401 5.884718 7.107115 21 22 23 24 25 21 C 0.000000 22 C 1.395186 0.000000 23 C 2.418504 1.396862 0.000000 24 H 3.394491 2.142622 1.087563 0.000000 25 H 2.156167 1.087341 2.155752 2.460184 0.000000 26 H 1.087085 2.157656 3.405157 4.290571 2.487294 27 H 2.157243 3.399656 3.871165 4.958543 4.301035 28 H 3.393912 3.870845 3.397864 4.310326 4.958179 29 C 9.398179 8.965073 7.655443 7.551494 9.763533 30 H 9.867900 9.337113 7.979884 7.769263 10.086470 31 H 9.934358 9.629626 8.363074 8.363978 10.489683 32 H 9.749806 9.267933 7.975999 7.816358 10.015145 33 H 7.627110 7.300260 6.025828 6.086664 8.180613 34 H 7.709511 7.235116 6.035718 5.950753 7.964001 26 27 28 29 30 26 H 0.000000 27 H 2.487851 0.000000 28 H 4.289273 2.457741 0.000000 29 C 10.462975 9.200394 6.810036 0.000000 30 H 10.948956 9.793981 7.388043 1.098699 0.000000 31 H 10.983059 9.509599 7.097058 1.099022 1.760623 32 H 10.798444 9.645168 7.339748 1.095614 1.774706 33 H 8.694693 7.338047 4.896332 2.205052 2.568761 34 H 8.719902 7.755945 5.673927 2.680038 3.471836 31 32 33 34 31 H 0.000000 32 H 1.774054 0.000000 33 H 2.581686 3.106090 0.000000 34 H 3.430363 2.362603 3.044836 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2623341 0.3031253 0.2990066 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6321044637 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000803 -0.000339 -0.000727 Rot= 1.000000 0.000065 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937160639 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004803008 0.006740368 -0.006009344 2 6 0.003976657 -0.006554940 0.006803617 3 6 0.001703194 -0.001976493 -0.000408096 4 1 -0.000519604 0.001514573 0.000080423 5 6 0.000124123 0.000066319 0.000074587 6 1 -0.000023819 0.000006084 0.000000067 7 1 0.000019650 -0.000033836 0.000010110 8 1 -0.000001270 0.000000677 0.000019714 9 14 0.000024739 0.000035918 0.000025940 10 6 -0.000027742 -0.000022514 -0.000055267 11 1 0.000075054 -0.000066771 0.000099371 12 1 -0.000057029 0.000132000 0.000019252 13 1 -0.000043190 -0.000076507 -0.000119944 14 6 -0.000018353 0.000007358 -0.000007230 15 1 0.000070126 0.000014206 -0.000007622 16 1 -0.000040888 -0.000032676 -0.000051120 17 1 -0.000027405 0.000043674 0.000062116 18 6 0.000020158 -0.000153074 -0.000007409 19 6 0.000003891 -0.000023264 -0.000002275 20 6 -0.000010345 0.000019862 0.000010841 21 6 -0.000004717 -0.000002449 0.000001052 22 6 -0.000005580 0.000016718 0.000003757 23 6 -0.000059982 0.000181752 0.000059130 24 1 0.000011150 -0.000039884 -0.000013842 25 1 -0.000000434 -0.000005226 -0.000000240 26 1 -0.000004468 0.000007377 0.000005071 27 1 0.000001262 -0.000006194 0.000000331 28 1 0.000007116 -0.000022363 -0.000005756 29 6 -0.000492535 0.000329511 -0.000408075 30 1 -0.000025369 -0.000061916 -0.000043646 31 1 -0.000080612 0.000018043 0.000007064 32 1 0.000064637 0.000005093 -0.000006676 33 1 -0.000217702 0.000344882 -0.000226677 34 1 0.000362294 -0.000406311 0.000090775 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803617 RMS 0.001470192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011264618 RMS 0.000869546 Search for a local minimum. Step number 71 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00848660 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01126 0.00000 0.05000 0.05000 2.56061 R2 2.84020 0.00060 0.00000 0.00266 0.00266 2.84287 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86924 0.00065 0.00000 0.00287 0.00287 2.87211 R5 2.06728 0.00033 0.00000 0.00146 0.00146 2.06874 R6 2.08514 -0.00001 0.00000 -0.00006 -0.00006 2.08508 R7 2.92591 0.00005 0.00000 0.00021 0.00021 2.92612 R8 3.63916 0.00003 0.00000 0.00011 0.00011 3.63927 R9 2.07484 -0.00001 0.00000 -0.00005 -0.00005 2.07479 R10 2.06790 0.00002 0.00000 0.00008 0.00008 2.06797 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57635 0.00002 0.00000 0.00009 0.00009 3.57644 R13 3.58827 0.00004 0.00000 0.00016 0.00016 3.58842 R14 3.58807 0.00000 0.00000 -0.00001 -0.00001 3.58806 R15 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07171 R16 2.07107 0.00001 0.00000 0.00005 0.00005 2.07112 R17 2.07106 -0.00001 0.00000 -0.00002 -0.00002 2.07103 R18 2.07251 0.00000 0.00000 0.00002 0.00002 2.07253 R19 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07198 R20 2.06938 0.00000 0.00000 -0.00001 -0.00001 2.06936 R21 2.66190 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65815 -0.00001 0.00000 -0.00003 -0.00003 2.65812 R23 2.63677 0.00000 0.00000 -0.00001 -0.00001 2.63676 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63879 0.00000 0.00000 -0.00001 -0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00000 0.00000 -0.00001 -0.00001 2.63967 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07624 -0.00001 0.00000 -0.00003 -0.00003 2.07621 R33 2.07685 -0.00002 0.00000 -0.00008 -0.00008 2.07677 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17047 0.00048 0.00000 0.00213 0.00213 2.17260 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01898 -0.00062 0.00000 -0.00277 -0.00277 2.01621 A4 2.25196 0.00028 0.00000 0.00122 0.00122 2.25319 A5 2.03542 0.00030 0.00000 0.00131 0.00131 2.03673 A6 1.99580 -0.00057 0.00000 -0.00253 -0.00253 1.99327 A7 1.88824 -0.00004 0.00000 -0.00020 -0.00020 1.88804 A8 1.90880 0.00022 0.00000 0.00029 0.00029 1.90909 A9 2.03721 -0.00006 0.00000 0.00034 0.00034 2.03756 A10 1.85126 0.00044 0.00000 0.00006 0.00006 1.85132 A11 1.85360 -0.00040 0.00000 -0.00003 -0.00003 1.85357 A12 1.91502 -0.00013 0.00000 -0.00050 -0.00050 1.91452 A13 1.93278 -0.00002 0.00000 -0.00008 -0.00008 1.93270 A14 1.95266 0.00005 0.00000 0.00024 0.00024 1.95290 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87944 -0.00001 0.00000 -0.00005 -0.00005 1.87939 A17 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A18 1.88163 -0.00002 0.00000 -0.00010 -0.00010 1.88152 A19 1.91830 0.00000 0.00000 0.00002 0.00002 1.91832 A20 1.97740 0.00002 0.00000 0.00011 0.00011 1.97751 A21 1.87194 -0.00001 0.00000 -0.00002 -0.00002 1.87192 A22 1.90768 -0.00001 0.00000 -0.00003 -0.00003 1.90765 A23 1.92360 0.00000 0.00000 0.00001 0.00001 1.92361 A24 1.86376 -0.00002 0.00000 -0.00009 -0.00009 1.86367 A25 1.94234 0.00001 0.00000 0.00003 0.00003 1.94237 A26 1.91993 0.00003 0.00000 0.00013 0.00013 1.92006 A27 1.96292 -0.00002 0.00000 -0.00007 -0.00007 1.96285 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87373 -0.00001 0.00000 -0.00003 -0.00003 1.87370 A31 1.90995 0.00001 0.00000 0.00003 0.00003 1.90997 A32 1.95949 -0.00001 0.00000 -0.00006 -0.00006 1.95943 A33 1.96190 0.00003 0.00000 0.00014 0.00014 1.96204 A34 1.87430 0.00000 0.00000 -0.00001 -0.00001 1.87430 A35 1.87485 -0.00002 0.00000 -0.00007 -0.00007 1.87478 A36 1.87941 -0.00001 0.00000 -0.00004 -0.00004 1.87937 A37 2.10160 0.00001 0.00000 0.00002 0.00002 2.10163 A38 2.13644 0.00000 0.00000 -0.00002 -0.00002 2.13642 A39 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 A40 2.12309 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09034 0.00000 0.00000 -0.00001 -0.00001 2.09033 A54 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A55 1.94470 0.00010 0.00000 0.00045 0.00045 1.94515 A56 1.94438 0.00008 0.00000 0.00035 0.00035 1.94472 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85830 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88413 -0.00001 0.00000 -0.00006 -0.00006 1.88407 A60 1.88272 0.00000 0.00000 -0.00002 -0.00002 1.88270 D1 3.12056 -0.00034 0.00000 -0.00014 -0.00014 3.12042 D2 -0.02551 0.00035 0.00000 0.00015 0.00015 -0.02535 D3 0.01269 -0.00036 0.00000 -0.00021 -0.00021 0.01249 D4 -3.13337 0.00033 0.00000 0.00008 0.00008 -3.13329 D5 2.15718 -0.00007 0.00000 -0.00033 -0.00033 2.15685 D6 -2.05344 -0.00005 0.00000 -0.00020 -0.00020 -2.05364 D7 0.05085 -0.00006 0.00000 -0.00028 -0.00028 0.05058 D8 -1.01684 -0.00005 0.00000 -0.00020 -0.00020 -1.01705 D9 1.05572 -0.00002 0.00000 -0.00008 -0.00008 1.05565 D10 -3.12317 -0.00003 0.00000 -0.00015 -0.00015 -3.12332 D11 -1.39626 0.00122 0.00000 0.00000 0.00000 -1.39626 D12 2.87792 0.00060 0.00000 -0.00012 -0.00012 2.87780 D13 0.69153 0.00064 0.00000 0.00004 0.00004 0.69157 D14 1.74972 0.00054 0.00000 -0.00029 -0.00029 1.74943 D15 -0.25928 -0.00007 0.00000 -0.00041 -0.00041 -0.25969 D16 -2.44567 -0.00004 0.00000 -0.00025 -0.00025 -2.44592 D17 0.96818 0.00008 0.00000 -0.00020 -0.00020 0.96798 D18 3.06500 0.00009 0.00000 -0.00016 -0.00016 3.06484 D19 -1.11067 0.00010 0.00000 -0.00014 -0.00014 -1.11081 D20 -1.06442 -0.00022 0.00000 -0.00014 -0.00014 -1.06456 D21 1.03240 -0.00021 0.00000 -0.00010 -0.00010 1.03229 D22 3.13992 -0.00020 0.00000 -0.00008 -0.00008 3.13983 D23 -3.05960 0.00008 0.00000 0.00009 0.00009 -3.05950 D24 -0.96278 0.00009 0.00000 0.00013 0.00013 -0.96265 D25 1.14474 0.00009 0.00000 0.00015 0.00015 1.14489 D26 1.04965 0.00013 0.00000 -0.00012 -0.00012 1.04953 D27 -1.09009 0.00012 0.00000 -0.00017 -0.00017 -1.09026 D28 3.14094 0.00013 0.00000 -0.00011 -0.00011 3.14083 D29 -3.12729 -0.00026 0.00000 -0.00017 -0.00017 -3.12746 D30 1.01616 -0.00027 0.00000 -0.00022 -0.00022 1.01594 D31 -1.03599 -0.00026 0.00000 -0.00017 -0.00017 -1.03616 D32 -1.13361 -0.00001 0.00000 -0.00035 -0.00035 -1.13397 D33 3.00983 -0.00003 0.00000 -0.00040 -0.00040 3.00943 D34 0.95768 -0.00001 0.00000 -0.00035 -0.00035 0.95733 D35 -3.06920 -0.00011 0.00000 -0.00047 -0.00047 -3.06967 D36 -0.98477 -0.00010 0.00000 -0.00045 -0.00045 -0.98522 D37 1.10283 -0.00010 0.00000 -0.00045 -0.00045 1.10238 D38 -0.88879 -0.00008 0.00000 -0.00034 -0.00034 -0.88913 D39 1.19564 -0.00007 0.00000 -0.00033 -0.00033 1.19532 D40 -2.99995 -0.00007 0.00000 -0.00032 -0.00032 -3.00027 D41 1.15441 -0.00010 0.00000 -0.00046 -0.00046 1.15395 D42 -3.04434 -0.00010 0.00000 -0.00044 -0.00044 -3.04478 D43 -0.95675 -0.00010 0.00000 -0.00044 -0.00044 -0.95718 D44 -2.92169 0.00006 0.00000 0.00026 0.00026 -2.92142 D45 -0.84231 0.00005 0.00000 0.00023 0.00023 -0.84207 D46 1.27991 0.00005 0.00000 0.00024 0.00024 1.28015 D47 1.21588 0.00004 0.00000 0.00019 0.00019 1.21607 D48 -2.98792 0.00004 0.00000 0.00016 0.00016 -2.98776 D49 -0.86571 0.00004 0.00000 0.00017 0.00017 -0.86554 D50 -0.86476 0.00005 0.00000 0.00024 0.00024 -0.86452 D51 1.21462 0.00005 0.00000 0.00021 0.00021 1.21483 D52 -2.94635 0.00005 0.00000 0.00022 0.00022 -2.94613 D53 1.24978 -0.00004 0.00000 -0.00019 -0.00019 1.24959 D54 -1.88467 -0.00010 0.00000 -0.00045 -0.00045 -1.88513 D55 -2.94550 -0.00004 0.00000 -0.00018 -0.00018 -2.94568 D56 0.20323 -0.00010 0.00000 -0.00044 -0.00044 0.20279 D57 -0.87521 -0.00006 0.00000 -0.00026 -0.00026 -0.87546 D58 2.27353 -0.00012 0.00000 -0.00052 -0.00052 2.27301 D59 -3.13203 -0.00005 0.00000 -0.00024 -0.00024 -3.13227 D60 0.01263 -0.00005 0.00000 -0.00024 -0.00024 0.01238 D61 0.00278 0.00000 0.00000 0.00002 0.00002 0.00280 D62 -3.13574 0.00000 0.00000 0.00001 0.00001 -3.13574 D63 3.13402 0.00006 0.00000 0.00024 0.00024 3.13427 D64 -0.01223 0.00006 0.00000 0.00028 0.00028 -0.01196 D65 -0.00065 0.00000 0.00000 -0.00001 -0.00001 -0.00066 D66 3.13629 0.00000 0.00000 0.00002 0.00002 3.13630 D67 -0.00245 0.00000 0.00000 -0.00002 -0.00002 -0.00247 D68 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D69 3.13612 0.00000 0.00000 -0.00001 -0.00001 3.13611 D70 -0.00299 0.00000 0.00000 -0.00001 -0.00001 -0.00301 D71 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D72 -3.14009 0.00000 0.00000 0.00002 0.00002 -3.14007 D73 3.13900 0.00000 0.00000 0.00002 0.00002 3.13902 D74 -0.00098 0.00000 0.00000 0.00002 0.00002 -0.00096 D75 0.00220 0.00000 0.00000 -0.00001 -0.00001 0.00219 D76 -3.13844 0.00000 0.00000 -0.00001 -0.00001 -3.13845 D77 -3.14101 0.00000 0.00000 -0.00001 -0.00001 -3.14102 D78 0.00154 0.00000 0.00000 -0.00002 -0.00002 0.00152 D79 -0.00182 0.00000 0.00000 0.00001 0.00001 -0.00181 D80 -3.13881 0.00000 0.00000 -0.00002 -0.00002 -3.13882 D81 3.13882 0.00000 0.00000 0.00001 0.00001 3.13883 D82 0.00184 0.00000 0.00000 -0.00002 -0.00002 0.00182 Item Value Threshold Converged? Maximum Force 0.011265 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.029316 0.001800 NO RMS Displacement 0.008493 0.001200 NO Predicted change in Energy=-3.962443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357654 0.690914 0.306567 2 6 0 0.447413 -0.185606 0.954368 3 6 0 1.521810 0.087827 1.994016 4 1 0 2.433387 0.419169 1.468012 5 6 0 1.895238 -1.234865 2.707238 6 1 0 2.200351 -1.996945 1.978133 7 1 0 2.721496 -1.099338 3.411846 8 1 0 1.042937 -1.643664 3.264300 9 14 0 1.134323 1.444796 3.304460 10 6 0 -0.407959 0.966064 4.291377 11 1 0 -0.691743 1.757374 4.995062 12 1 0 -1.252323 0.802898 3.611951 13 1 0 -0.267718 0.043443 4.866001 14 6 0 0.885959 3.169287 2.549269 15 1 0 0.894878 3.921761 3.347097 16 1 0 1.681880 3.431815 1.842314 17 1 0 -0.069928 3.260948 2.022927 18 6 0 2.639669 1.562127 4.455681 19 6 0 3.845147 2.128952 3.997748 20 6 0 4.970275 2.218071 4.818143 21 6 0 4.917080 1.741174 6.129488 22 6 0 3.734687 1.177597 6.609942 23 6 0 2.614097 1.090325 5.780564 24 1 0 1.703407 0.649253 6.179176 25 1 0 3.683534 0.806409 7.630684 26 1 0 5.791146 1.810132 6.772145 27 1 0 5.886970 2.660976 4.436281 28 1 0 3.911868 2.513030 2.981097 29 6 0 -1.376520 0.305028 -0.730816 30 1 0 -2.380959 0.656638 -0.457719 31 1 0 -1.144705 0.752927 -1.707240 32 1 0 -1.423278 -0.781685 -0.862005 33 1 0 -0.269052 1.758740 0.502937 34 1 0 0.318161 -1.244944 0.710370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596840 1.519856 0.000000 4 H 3.035244 2.138615 1.103377 0.000000 5 C 3.814100 2.503935 1.548433 2.135676 0.000000 6 H 4.069657 2.720632 2.192474 2.480350 1.097932 7 H 4.725349 3.470671 2.204280 2.483417 1.094323 8 H 4.019962 2.795777 2.200227 3.068433 1.097202 9 Si 3.432448 2.941596 1.925819 2.472250 2.848903 10 C 3.994615 3.632303 3.126208 4.042738 3.557851 11 H 4.819848 4.626019 4.085765 4.898704 4.569475 12 H 3.426155 3.305901 3.290114 4.281141 3.857217 13 H 4.606055 3.983057 3.384180 4.357001 3.312508 14 C 3.566317 3.740499 3.194997 3.335685 4.521078 15 H 4.609993 4.774499 4.113749 4.262173 5.291591 16 H 3.745766 3.924041 3.351253 3.127443 4.750949 17 H 3.103829 3.645298 3.550094 3.827561 4.954038 18 C 5.192119 4.485504 3.079442 3.205475 3.381478 19 C 5.775492 5.115070 3.684974 3.363925 4.096685 20 C 7.146562 6.415816 4.940197 4.571130 5.082769 21 C 7.926681 7.104384 5.600316 5.444794 5.449783 22 C 7.531046 6.682066 5.233660 5.357988 4.943141 23 C 6.241432 5.441938 4.066453 4.368204 3.920281 24 H 6.223925 5.438118 4.226552 4.772931 3.954877 25 H 8.365837 7.485303 6.079592 6.300107 5.621844 26 H 8.992446 8.147698 6.635064 6.429863 6.401060 27 H 7.741512 7.058011 5.624978 5.075781 5.839614 28 H 5.357428 4.836602 3.545182 2.976506 4.264799 29 C 1.504381 2.531264 3.983993 4.400371 4.989577 30 H 2.163116 3.271552 4.643937 5.190641 5.646290 31 H 2.163034 3.240346 4.609984 4.795452 5.716658 32 H 2.160940 2.674697 4.193620 4.663142 4.894631 33 H 1.089341 2.120753 2.867482 3.166859 4.301716 34 H 2.089815 1.094732 2.207441 2.795974 2.544554 6 7 8 9 10 6 H 0.000000 7 H 1.769979 0.000000 8 H 1.765968 1.770768 0.000000 9 Si 3.839420 3.000545 3.090073 0.000000 10 C 4.575347 3.851356 3.157636 1.892571 0.000000 11 H 5.617916 4.724147 4.191862 2.508058 1.096302 12 H 4.735973 4.410190 3.372646 2.490514 1.095989 13 H 4.312114 3.515097 2.670129 2.523473 1.095943 14 C 5.361322 4.725927 4.868306 1.898912 3.092468 15 H 6.213647 5.343422 5.568010 2.488877 3.365293 16 H 5.455153 4.906687 5.309499 2.527041 4.055276 17 H 5.727270 5.360339 5.180222 2.528034 3.244476 18 C 4.358697 2.860014 3.774392 1.898721 3.109715 19 C 4.879265 3.468102 4.756360 2.880501 4.418987 20 C 5.788306 4.247338 5.722884 4.195678 5.547108 21 C 6.211915 4.502740 5.888583 4.730526 5.686431 22 C 5.821130 4.054479 5.137932 4.214202 4.752053 23 C 4.915374 3.227535 4.034206 2.906281 3.371342 24 H 4.989798 3.428146 3.766987 3.036567 2.849916 25 H 6.481509 4.728211 5.660469 5.061840 5.283633 26 H 7.097196 5.401793 6.839529 5.817586 6.730198 27 H 6.428831 5.020921 6.585447 5.034656 6.520725 28 H 4.926977 3.827758 5.058564 2.993400 4.771881 29 C 5.042965 5.993966 5.060843 4.887419 5.157277 30 H 5.827803 6.640183 5.555887 5.208876 5.151930 31 H 5.686226 6.677083 5.936804 5.548855 6.047448 32 H 4.761715 5.962035 4.883812 5.371962 5.535597 33 H 4.730679 5.057048 4.574144 3.149056 3.872971 34 H 2.390684 3.618728 2.684556 3.824935 4.270763 11 12 13 14 15 11 H 0.000000 12 H 1.771516 0.000000 13 H 1.770315 1.766030 0.000000 14 C 3.234895 3.361746 4.058216 0.000000 15 H 3.149242 3.795777 4.324356 1.096735 0.000000 16 H 4.286917 4.318838 4.942133 1.096447 1.767425 17 H 3.388359 3.156749 4.298201 1.095061 1.766621 18 C 3.380437 4.054122 3.305701 3.048420 3.137057 19 C 4.660051 5.281237 4.692427 3.455023 3.513062 20 C 5.683483 6.494484 5.671672 4.768043 4.655685 21 C 5.722419 6.729033 5.600073 5.577402 5.354883 22 C 4.747342 5.830833 4.510751 5.345198 5.122608 23 C 3.462737 4.442375 3.199570 4.213052 4.110293 24 H 2.892542 3.917983 2.444743 4.493887 4.402693 25 H 5.195564 6.364975 4.882415 6.263417 5.985912 26 H 6.722250 7.785357 6.592754 6.613686 6.337458 27 H 6.663947 7.423036 6.701964 5.369292 5.262783 28 H 5.081368 5.476439 5.207750 3.126223 3.349733 29 C 5.946756 4.372977 5.711588 4.907316 5.905031 30 H 5.813595 4.225804 5.760537 5.101777 5.989053 31 H 6.792271 5.320514 6.669331 5.299081 6.304580 32 H 6.425511 4.749359 5.901373 5.707849 6.724045 33 H 4.511968 3.398003 4.688131 2.740651 3.758010 34 H 5.328453 3.883201 4.390042 4.815535 5.829218 16 17 18 19 20 16 H 0.000000 17 H 1.769363 0.000000 18 C 3.353025 4.018233 0.000000 19 C 3.320102 4.528703 1.408606 0.000000 20 C 4.598073 5.857001 2.448135 1.395314 0.000000 21 C 5.630688 6.636551 2.832011 2.417380 1.396383 22 C 5.659133 6.313173 2.446992 2.782236 2.412428 23 C 4.675619 5.102492 1.406615 2.402636 2.783816 24 H 5.152813 5.219203 2.163414 3.396349 3.871178 25 H 6.663678 7.180542 3.426574 3.869556 3.399835 26 H 6.619603 7.681935 3.919096 3.403796 2.158325 27 H 5.000564 6.455143 3.428237 2.155087 1.087343 28 H 2.667178 4.163192 2.167281 1.088829 2.140553 29 C 5.074605 4.245910 6.679059 7.276801 8.644796 30 H 5.431245 4.275149 7.082945 7.796364 9.182234 31 H 5.269285 4.621630 7.277217 7.703179 9.062022 32 H 5.891429 5.147550 7.090753 7.735975 9.063119 33 H 2.898146 2.146311 4.911568 5.410860 6.803127 34 H 5.001310 4.709191 5.224596 5.884698 7.106929 21 22 23 24 25 21 C 0.000000 22 C 1.395174 0.000000 23 C 2.418487 1.396856 0.000000 24 H 3.394474 2.142616 1.087563 0.000000 25 H 2.156157 1.087341 2.155748 2.460178 0.000000 26 H 1.087085 2.157646 3.405142 4.290555 2.487283 27 H 2.157237 3.399638 3.871141 4.958519 4.301018 28 H 3.393903 3.870826 3.397839 4.310299 4.958160 29 C 9.419962 8.987355 7.677225 7.573139 9.786226 30 H 9.890848 9.360788 8.003427 7.792976 10.110527 31 H 9.956715 9.652167 8.385084 8.385586 10.512449 32 H 9.769643 9.288346 7.995532 7.835941 10.036301 33 H 7.652082 7.325515 6.050841 6.110748 8.205769 34 H 7.709332 7.235075 6.035866 5.951028 7.963952 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289265 2.457738 0.000000 29 C 10.484999 9.219960 6.827929 0.000000 30 H 10.971999 9.814644 7.407517 1.098685 0.000000 31 H 11.005620 9.530370 7.116698 1.098979 1.760369 32 H 10.818764 9.662477 7.354479 1.095600 1.774647 33 H 8.719611 7.360831 4.918366 2.204974 2.568586 34 H 8.719642 7.755659 5.673914 2.711341 3.502241 31 32 33 34 31 H 0.000000 32 H 1.773995 0.000000 33 H 2.581339 3.106293 0.000000 34 H 3.460679 2.391565 3.067566 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2616253 0.3021640 0.2980434 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5395619547 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000812 0.000222 0.000746 Rot= 1.000000 -0.000055 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936937509 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011308298 -0.011125159 0.007079992 2 6 -0.012143513 0.011436493 -0.006274609 3 6 0.000652652 -0.001537900 -0.001298583 4 1 -0.000504786 0.001572229 0.000055082 5 6 -0.000103061 -0.000050993 -0.000094632 6 1 -0.000003954 -0.000024807 -0.000009787 7 1 -0.000000243 0.000051183 -0.000055544 8 1 0.000022175 0.000024912 0.000002760 9 14 -0.000190693 0.000178167 -0.000033190 10 6 -0.000036577 -0.000038633 -0.000072807 11 1 0.000094916 -0.000060372 0.000107985 12 1 0.000002290 0.000129983 -0.000002644 13 1 -0.000045650 -0.000084163 -0.000099671 14 6 0.000006387 -0.000037985 -0.000040533 15 1 0.000074728 -0.000004336 -0.000004766 16 1 -0.000034754 -0.000025675 -0.000052963 17 1 -0.000036108 -0.000016391 0.000048938 18 6 0.000021956 -0.000159260 -0.000018071 19 6 0.000014242 -0.000026302 -0.000012183 20 6 -0.000005157 0.000023477 0.000006056 21 6 0.000003911 -0.000000056 0.000002666 22 6 -0.000008407 0.000014125 0.000012078 23 6 -0.000068034 0.000167898 0.000070544 24 1 0.000010701 -0.000038224 -0.000013864 25 1 -0.000001067 -0.000004728 -0.000000356 26 1 -0.000004283 0.000007110 0.000004421 27 1 0.000000506 -0.000005338 0.000000385 28 1 0.000006766 -0.000020008 -0.000007292 29 6 0.000809237 -0.000568299 0.000739372 30 1 0.000024374 -0.000005089 0.000133082 31 1 0.000073062 0.000079746 0.000016967 32 1 -0.000013817 0.000001826 -0.000086419 33 1 0.000465816 -0.000577856 0.000299074 34 1 -0.000391915 0.000724425 -0.000401487 ------------------------------------------------------------------- Cartesian Forces: Max 0.012143513 RMS 0.002485063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019328168 RMS 0.001476974 Search for a local minimum. Step number 72 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846134 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01933 0.00000 -0.05000 -0.05000 2.51061 R2 2.84287 -0.00103 0.00000 -0.00267 -0.00267 2.84020 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87211 -0.00111 0.00000 -0.00288 -0.00288 2.86923 R5 2.06874 -0.00056 0.00000 -0.00146 -0.00146 2.06728 R6 2.08508 0.00003 0.00000 0.00007 0.00007 2.08515 R7 2.92612 -0.00009 0.00000 -0.00023 -0.00023 2.92588 R8 3.63927 -0.00004 0.00000 -0.00011 -0.00011 3.63916 R9 2.07479 0.00002 0.00000 0.00006 0.00006 2.07485 R10 2.06797 -0.00003 0.00000 -0.00008 -0.00008 2.06789 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57644 -0.00004 0.00000 -0.00009 -0.00009 3.57635 R13 3.58842 -0.00006 0.00000 -0.00015 -0.00015 3.58828 R14 3.58806 0.00000 0.00000 0.00001 0.00001 3.58807 R15 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R16 2.07112 -0.00002 0.00000 -0.00005 -0.00005 2.07107 R17 2.07103 0.00001 0.00000 0.00003 0.00003 2.07106 R18 2.07253 -0.00001 0.00000 -0.00002 -0.00002 2.07251 R19 2.07198 0.00000 0.00000 0.00001 0.00001 2.07200 R20 2.06936 0.00001 0.00000 0.00002 0.00002 2.06938 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65812 0.00001 0.00000 0.00003 0.00003 2.65814 R23 2.63676 0.00000 0.00000 0.00000 0.00000 2.63677 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63878 0.00000 0.00000 0.00001 0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 0.00001 0.00000 0.00002 0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63967 0.00001 0.00000 0.00001 0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07621 0.00001 0.00000 0.00003 0.00003 2.07624 R33 2.07677 0.00003 0.00000 0.00008 0.00008 2.07685 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17260 -0.00082 0.00000 -0.00212 -0.00212 2.17048 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01621 0.00107 0.00000 0.00277 0.00277 2.01898 A4 2.25319 -0.00047 0.00000 -0.00123 -0.00123 2.25196 A5 2.03673 -0.00050 0.00000 -0.00130 -0.00130 2.03542 A6 1.99327 0.00098 0.00000 0.00253 0.00253 1.99580 A7 1.88804 0.00007 0.00000 0.00015 0.00015 1.88820 A8 1.90909 0.00006 0.00000 -0.00024 -0.00024 1.90885 A9 2.03756 -0.00026 0.00000 -0.00034 -0.00034 2.03722 A10 1.85132 0.00043 0.00000 0.00001 0.00001 1.85133 A11 1.85357 -0.00043 0.00000 -0.00012 -0.00012 1.85346 A12 1.91452 0.00020 0.00000 0.00056 0.00056 1.91508 A13 1.93270 0.00003 0.00000 0.00009 0.00009 1.93279 A14 1.95290 -0.00009 0.00000 -0.00024 -0.00024 1.95266 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87939 0.00002 0.00000 0.00006 0.00006 1.87945 A17 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86963 A18 1.88152 0.00004 0.00000 0.00010 0.00010 1.88162 A19 1.91832 0.00002 0.00000 0.00006 0.00006 1.91837 A20 1.97751 -0.00007 0.00000 -0.00017 -0.00017 1.97734 A21 1.87192 0.00001 0.00000 0.00004 0.00004 1.87196 A22 1.90765 0.00003 0.00000 0.00008 0.00008 1.90774 A23 1.92361 -0.00002 0.00000 -0.00006 -0.00006 1.92355 A24 1.86367 0.00002 0.00000 0.00005 0.00005 1.86372 A25 1.94237 -0.00001 0.00000 -0.00002 -0.00002 1.94235 A26 1.92006 -0.00004 0.00000 -0.00011 -0.00011 1.91996 A27 1.96285 0.00001 0.00000 0.00003 0.00003 1.96288 A28 1.88172 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87370 0.00001 0.00000 0.00004 0.00004 1.87373 A31 1.90997 0.00000 0.00000 0.00000 0.00000 1.90997 A32 1.95943 0.00001 0.00000 0.00002 0.00002 1.95945 A33 1.96204 -0.00005 0.00000 -0.00012 -0.00012 1.96192 A34 1.87430 0.00000 0.00000 0.00000 0.00000 1.87430 A35 1.87478 0.00003 0.00000 0.00008 0.00008 1.87485 A36 1.87937 0.00001 0.00000 0.00004 0.00004 1.87941 A37 2.10163 0.00000 0.00000 -0.00001 -0.00001 2.10162 A38 2.13642 0.00000 0.00000 0.00000 0.00000 2.13642 A39 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A54 2.07085 0.00000 0.00000 0.00001 0.00001 2.07086 A55 1.94515 -0.00017 0.00000 -0.00045 -0.00045 1.94471 A56 1.94472 -0.00013 0.00000 -0.00035 -0.00035 1.94437 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88407 0.00002 0.00000 0.00005 0.00005 1.88413 A60 1.88270 0.00001 0.00000 0.00002 0.00002 1.88272 D1 3.12042 -0.00031 0.00000 0.00000 0.00000 3.12042 D2 -0.02535 0.00033 0.00000 0.00005 0.00005 -0.02530 D3 0.01249 -0.00033 0.00000 -0.00005 -0.00005 0.01244 D4 -3.13329 0.00031 0.00000 0.00000 0.00000 -3.13329 D5 2.15685 -0.00002 0.00000 -0.00006 -0.00006 2.15679 D6 -2.05364 -0.00007 0.00000 -0.00018 -0.00018 -2.05382 D7 0.05058 -0.00004 0.00000 -0.00010 -0.00010 0.05047 D8 -1.01705 -0.00002 0.00000 -0.00006 -0.00006 -1.01711 D9 1.05565 -0.00007 0.00000 -0.00019 -0.00019 1.05546 D10 -3.12332 -0.00004 0.00000 -0.00011 -0.00011 -3.12343 D11 -1.39626 0.00121 0.00000 0.00000 0.00000 -1.39626 D12 2.87780 0.00064 0.00000 0.00003 0.00003 2.87783 D13 0.69157 0.00052 0.00000 -0.00026 -0.00026 0.69131 D14 1.74943 0.00059 0.00000 -0.00004 -0.00004 1.74939 D15 -0.25969 0.00001 0.00000 -0.00001 -0.00001 -0.25970 D16 -2.44592 -0.00010 0.00000 -0.00030 -0.00030 -2.44622 D17 0.96798 0.00016 0.00000 0.00008 0.00008 0.96807 D18 3.06484 0.00015 0.00000 0.00005 0.00005 3.06489 D19 -1.11081 0.00014 0.00000 0.00002 0.00002 -1.11078 D20 -1.06456 -0.00018 0.00000 0.00002 0.00002 -1.06455 D21 1.03229 -0.00019 0.00000 -0.00001 -0.00001 1.03228 D22 3.13983 -0.00020 0.00000 -0.00004 -0.00004 3.13979 D23 -3.05950 0.00001 0.00000 -0.00012 -0.00012 -3.05962 D24 -0.96265 0.00000 0.00000 -0.00015 -0.00015 -0.96280 D25 1.14489 -0.00001 0.00000 -0.00018 -0.00018 1.14471 D26 1.04953 0.00012 0.00000 -0.00008 -0.00008 1.04945 D27 -1.09026 0.00011 0.00000 -0.00011 -0.00011 -1.09037 D28 3.14083 0.00012 0.00000 -0.00010 -0.00010 3.14074 D29 -3.12746 -0.00029 0.00000 -0.00019 -0.00019 -3.12765 D30 1.01594 -0.00030 0.00000 -0.00022 -0.00022 1.01572 D31 -1.03616 -0.00030 0.00000 -0.00020 -0.00020 -1.03636 D32 -1.13397 0.00008 0.00000 0.00003 0.00003 -1.13394 D33 3.00943 0.00007 0.00000 0.00000 0.00000 3.00943 D34 0.95733 0.00007 0.00000 0.00002 0.00002 0.95735 D35 -3.06967 -0.00007 0.00000 -0.00018 -0.00018 -3.06985 D36 -0.98522 -0.00006 0.00000 -0.00017 -0.00017 -0.98539 D37 1.10238 -0.00007 0.00000 -0.00018 -0.00018 1.10220 D38 -0.88913 -0.00012 0.00000 -0.00030 -0.00030 -0.88944 D39 1.19532 -0.00011 0.00000 -0.00029 -0.00029 1.19503 D40 -3.00027 -0.00012 0.00000 -0.00030 -0.00030 -3.00057 D41 1.15395 -0.00009 0.00000 -0.00022 -0.00022 1.15373 D42 -3.04478 -0.00008 0.00000 -0.00021 -0.00021 -3.04499 D43 -0.95718 -0.00009 0.00000 -0.00022 -0.00022 -0.95741 D44 -2.92142 0.00005 0.00000 0.00012 0.00012 -2.92130 D45 -0.84207 0.00005 0.00000 0.00014 0.00014 -0.84194 D46 1.28015 0.00004 0.00000 0.00011 0.00011 1.28026 D47 1.21607 0.00004 0.00000 0.00011 0.00011 1.21618 D48 -2.98776 0.00005 0.00000 0.00012 0.00012 -2.98764 D49 -0.86554 0.00004 0.00000 0.00009 0.00009 -0.86545 D50 -0.86452 0.00004 0.00000 0.00010 0.00010 -0.86442 D51 1.21483 0.00004 0.00000 0.00011 0.00011 1.21494 D52 -2.94613 0.00003 0.00000 0.00008 0.00008 -2.94605 D53 1.24959 -0.00008 0.00000 -0.00020 -0.00020 1.24939 D54 -1.88513 -0.00013 0.00000 -0.00035 -0.00035 -1.88547 D55 -2.94568 -0.00005 0.00000 -0.00014 -0.00014 -2.94582 D56 0.20279 -0.00011 0.00000 -0.00029 -0.00029 0.20250 D57 -0.87546 -0.00002 0.00000 -0.00004 -0.00004 -0.87551 D58 2.27301 -0.00007 0.00000 -0.00019 -0.00019 2.27282 D59 -3.13227 -0.00005 0.00000 -0.00013 -0.00013 -3.13240 D60 0.01238 -0.00005 0.00000 -0.00013 -0.00013 0.01225 D61 0.00280 0.00000 0.00000 0.00001 0.00001 0.00281 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13573 D63 3.13427 0.00005 0.00000 0.00014 0.00014 3.13440 D64 -0.01196 0.00006 0.00000 0.00015 0.00015 -0.01180 D65 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D66 3.13630 0.00000 0.00000 0.00001 0.00001 3.13631 D67 -0.00247 0.00000 0.00000 -0.00001 -0.00001 -0.00247 D68 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D69 3.13611 0.00000 0.00000 -0.00001 -0.00001 3.13610 D70 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D71 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D72 -3.14007 0.00000 0.00000 0.00001 0.00001 -3.14006 D73 3.13902 0.00000 0.00000 0.00001 0.00001 3.13903 D74 -0.00096 0.00000 0.00000 0.00001 0.00001 -0.00095 D75 0.00219 0.00000 0.00000 -0.00001 -0.00001 0.00218 D76 -3.13845 0.00000 0.00000 -0.00001 -0.00001 -3.13846 D77 -3.14102 0.00000 0.00000 -0.00001 -0.00001 -3.14103 D78 0.00152 0.00000 0.00000 -0.00001 -0.00001 0.00152 D79 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D80 -3.13882 0.00000 0.00000 -0.00001 -0.00001 -3.13883 D81 3.13883 0.00000 0.00000 0.00001 0.00001 3.13884 D82 0.00182 0.00000 0.00000 -0.00001 -0.00001 0.00181 Item Value Threshold Converged? Maximum Force 0.019328 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.029550 0.001800 NO RMS Displacement 0.008456 0.001200 NO Predicted change in Energy=-1.609535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345120 0.682966 0.319395 2 6 0 0.443467 -0.179107 0.951867 3 6 0 1.517701 0.091829 1.990109 4 1 0 2.429208 0.423446 1.464079 5 6 0 1.890601 -1.232252 2.700758 6 1 0 2.194747 -1.993369 1.970200 7 1 0 2.717389 -1.098278 3.404978 8 1 0 1.038405 -1.641380 3.257678 9 14 0 1.131589 1.447412 3.302307 10 6 0 -0.410569 0.968562 4.289266 11 1 0 -0.693413 1.759167 4.994128 12 1 0 -1.255272 0.806962 3.609934 13 1 0 -0.270797 0.045062 4.862621 14 6 0 0.884140 3.172789 2.549038 15 1 0 0.893952 3.924423 3.347635 16 1 0 1.679923 3.435493 1.841983 17 1 0 -0.071944 3.265549 2.023228 18 6 0 2.637413 1.562423 4.453145 19 6 0 3.843165 2.128836 3.995385 20 6 0 4.968593 2.216409 4.815537 21 6 0 4.915440 1.738340 6.126464 22 6 0 3.732784 1.175138 6.606746 23 6 0 2.611887 1.089412 5.777611 24 1 0 1.701006 0.648597 6.176072 25 1 0 3.681671 0.803041 7.627159 26 1 0 5.789737 1.806102 6.768932 27 1 0 5.885489 2.659020 4.433818 28 1 0 3.909861 2.513810 2.979068 29 6 0 -1.363653 0.298333 -0.716736 30 1 0 -2.367777 0.649826 -0.442272 31 1 0 -1.132226 0.747438 -1.692745 32 1 0 -1.410713 -0.788218 -0.849253 33 1 0 -0.254331 1.749424 0.518574 34 1 0 0.311522 -1.236580 0.704705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571153 1.518331 0.000000 4 H 3.012399 2.137428 1.103414 0.000000 5 C 3.786475 2.502385 1.548311 2.135604 0.000000 6 H 4.042134 2.719472 2.192450 2.480348 1.097961 7 H 4.698150 3.468912 2.203965 2.483099 1.094282 8 H 3.993774 2.794451 2.200107 3.068361 1.097171 9 Si 3.415086 2.940008 1.925760 2.472126 2.849309 10 C 3.980668 3.631081 3.126181 4.042668 3.558416 11 H 4.809641 4.624854 4.085728 4.898587 4.570039 12 H 3.416343 3.305052 3.290081 4.281025 3.857657 13 H 4.588392 3.981761 3.384116 4.356982 3.313130 14 C 3.561124 3.739032 3.194702 3.335155 4.521103 15 H 4.605711 4.773007 4.113480 4.261646 5.291791 16 H 3.741054 3.922559 3.350873 3.126766 4.750760 17 H 3.106028 3.644053 3.549728 3.827004 4.953871 18 C 5.172701 4.483890 3.079440 3.205485 3.382129 19 C 5.757184 5.113468 3.684877 3.363798 4.097008 20 C 7.127572 6.414298 4.940197 4.571156 5.083266 21 C 7.906285 7.102929 5.600452 5.445010 5.450645 22 C 7.510148 6.680662 5.233880 5.358300 4.944280 23 C 6.221030 5.440495 4.066644 4.368460 3.921403 24 H 6.203908 5.436802 4.226805 4.773243 3.956178 25 H 8.344631 7.483989 6.079878 6.300501 5.623146 26 H 8.971869 8.146282 6.635223 6.430114 6.401945 27 H 7.723584 7.056526 5.624923 5.075729 5.839916 28 H 5.341415 4.835001 3.544921 2.976096 4.264721 29 C 1.502970 2.505567 3.958769 4.376916 4.961060 30 H 2.161568 3.245589 4.617875 5.166864 5.617351 31 H 2.161574 3.214852 4.584250 4.770149 5.688543 32 H 2.160003 2.655755 4.172777 4.643773 4.868102 33 H 1.088690 2.096162 2.837804 3.139041 4.272359 34 H 2.065018 1.093959 2.207216 2.795877 2.545140 6 7 8 9 10 6 H 0.000000 7 H 1.770008 0.000000 8 H 1.765962 1.770775 0.000000 9 Si 3.839764 3.000974 3.090519 0.000000 10 C 4.575890 3.852001 3.158400 1.892521 0.000000 11 H 5.618463 4.724824 4.192633 2.508003 1.096306 12 H 4.736371 4.410667 3.373339 2.490365 1.095960 13 H 4.312796 3.515851 2.670943 2.523460 1.095958 14 C 5.361150 4.726040 4.868490 1.898834 3.092456 15 H 6.213666 5.343757 5.568403 2.488796 3.365347 16 H 5.454725 4.906564 5.309461 2.526991 4.055256 17 H 5.726859 5.360280 5.180221 2.527876 3.244340 18 C 4.359430 2.860836 3.774960 1.898726 3.109618 19 C 4.879675 3.468461 4.756618 2.880511 4.418921 20 C 5.788990 4.247911 5.723272 4.195691 5.547023 21 C 6.213079 4.503812 5.889298 4.730542 5.686319 22 C 5.822590 4.055955 5.138940 4.214222 4.751922 23 C 4.916698 3.229010 4.035236 2.906299 3.371204 24 H 4.991305 3.429806 3.768296 3.036588 2.849765 25 H 6.483211 4.729869 5.661661 5.061865 5.283498 26 H 7.098434 5.402864 6.840262 5.817602 6.730083 27 H 6.429286 5.021221 6.585664 5.034668 6.520652 28 H 4.926874 3.827606 5.058506 2.993407 4.771847 29 C 5.013355 5.966066 5.032727 4.868195 5.139808 30 H 5.798545 6.611816 5.526421 5.186866 5.130273 31 H 5.656672 6.649285 5.909720 5.528596 6.029440 32 H 4.732974 5.935979 4.857258 5.356939 5.521860 33 H 4.702520 5.027112 4.546582 3.124285 3.853865 34 H 2.391808 3.619226 2.685125 3.824116 4.270028 11 12 13 14 15 11 H 0.000000 12 H 1.771545 0.000000 13 H 1.770326 1.766042 0.000000 14 C 3.235037 3.361507 4.058229 0.000000 15 H 3.149444 3.795593 4.324496 1.096725 0.000000 16 H 4.287051 4.318588 4.942124 1.096453 1.767424 17 H 3.388459 3.156351 4.298049 1.095069 1.766670 18 C 3.380203 4.053976 3.305714 3.048421 3.137013 19 C 4.659901 5.281097 4.692430 3.455081 3.513056 20 C 5.683245 6.494345 5.671700 4.768064 4.655614 21 C 5.722049 6.728898 5.600138 5.577365 5.354737 22 C 4.746878 5.830707 4.510844 5.345127 5.122435 23 C 3.462286 4.442243 3.199647 4.212987 4.110154 24 H 2.891988 3.917872 2.444875 4.493795 4.402547 25 H 5.195034 6.364866 4.882541 6.263322 5.985710 26 H 6.721857 7.785224 6.592827 6.613640 6.337292 27 H 6.663755 7.422896 6.701978 5.369343 5.262744 28 H 5.081346 5.476306 5.207724 3.126366 3.349832 29 C 5.932725 4.357812 5.691019 4.896973 5.896135 30 H 5.795565 4.205084 5.736284 5.088049 5.977061 31 H 6.777199 5.304441 6.648926 5.285905 6.293176 32 H 6.414733 4.738472 5.883814 5.701255 6.718209 33 H 4.497051 3.383286 4.666461 2.728529 3.748701 34 H 5.327621 3.882173 4.389757 4.813730 5.827543 16 17 18 19 20 16 H 0.000000 17 H 1.769398 0.000000 18 C 3.353109 4.018177 0.000000 19 C 3.320257 4.528752 1.408619 0.000000 20 C 4.598210 5.857021 2.448147 1.395316 0.000000 21 C 5.630778 6.636483 2.832022 2.417387 1.396389 22 C 5.659188 6.313035 2.447004 2.782254 2.412446 23 C 4.675662 5.102343 1.406628 2.402661 2.783841 24 H 5.152820 5.218994 2.163426 3.396373 3.871203 25 H 6.663711 7.180362 3.426587 3.869573 3.399852 26 H 6.619691 7.681862 3.919107 3.403802 2.158329 27 H 5.000730 6.455217 3.428250 2.155088 1.087342 28 H 2.667411 4.163353 2.167294 1.088831 2.140556 29 C 5.064797 4.240317 6.658387 7.257119 8.624523 30 H 5.418638 4.265155 7.060444 7.775350 9.160844 31 H 5.256247 4.612325 7.255780 7.682292 9.040775 32 H 5.885111 5.145531 7.073066 7.719000 9.045064 33 H 2.887141 2.143802 4.886512 5.387174 6.779447 34 H 4.999419 4.706880 5.224461 5.884480 7.107066 21 22 23 24 25 21 C 0.000000 22 C 1.395185 0.000000 23 C 2.418504 1.396863 0.000000 24 H 3.394493 2.142627 1.087563 0.000000 25 H 2.156167 1.087341 2.155753 2.460191 0.000000 26 H 1.087085 2.157655 3.405157 4.290574 2.487293 27 H 2.157243 3.399657 3.871166 4.958543 4.301035 28 H 3.393913 3.870846 3.397866 4.310324 4.958180 29 C 9.398404 8.965258 7.655538 7.551531 9.763739 30 H 9.868049 9.337101 7.979801 7.769007 10.086377 31 H 9.934595 9.629788 8.363107 8.363926 10.489867 32 H 9.750094 9.268347 7.976349 7.816804 10.015689 33 H 7.627259 7.300188 6.025636 6.086250 8.180448 34 H 7.709843 7.235711 6.036249 5.951506 7.964818 26 27 28 29 30 26 H 0.000000 27 H 2.487850 0.000000 28 H 4.289273 2.457741 0.000000 29 C 10.463249 9.200603 6.810084 0.000000 30 H 10.949131 9.794361 7.388419 1.098701 0.000000 31 H 10.983367 9.509850 7.097081 1.099021 1.760624 32 H 10.798784 9.645147 7.339478 1.095614 1.774705 33 H 8.694881 7.338521 4.896817 2.205050 2.568850 34 H 8.720299 7.755714 5.673288 2.680049 3.471703 31 32 33 34 31 H 0.000000 32 H 1.774056 0.000000 33 H 2.581590 3.106090 0.000000 34 H 3.430525 2.362606 3.044840 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2624419 0.3031124 0.2990008 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6300481254 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000802 -0.000336 -0.000727 Rot= 1.000000 0.000065 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937162073 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004813512 0.006738261 -0.005996865 2 6 0.003996130 -0.006555664 0.006782655 3 6 0.001696166 -0.001959629 -0.000404520 4 1 -0.000516741 0.001503744 0.000079900 5 6 0.000123710 0.000065475 0.000073703 6 1 -0.000023571 0.000006205 0.000000051 7 1 0.000019610 -0.000033806 0.000010175 8 1 -0.000001262 0.000000521 0.000019506 9 14 0.000027550 0.000029173 0.000026377 10 6 -0.000027568 -0.000022957 -0.000055123 11 1 0.000074337 -0.000066412 0.000098483 12 1 -0.000056695 0.000131144 0.000019166 13 1 -0.000043007 -0.000075962 -0.000119242 14 6 -0.000019013 0.000007132 -0.000007515 15 1 0.000068965 0.000014084 -0.000007510 16 1 -0.000040591 -0.000032271 -0.000050542 17 1 -0.000027152 0.000043266 0.000061567 18 6 0.000014970 -0.000138517 -0.000002255 19 6 0.000005113 -0.000026885 -0.000003586 20 6 -0.000009853 0.000018411 0.000010299 21 6 -0.000004633 -0.000002686 0.000000946 22 6 -0.000005181 0.000015582 0.000003333 23 6 -0.000057775 0.000175577 0.000056874 24 1 0.000010492 -0.000037899 -0.000013124 25 1 -0.000000511 -0.000004921 -0.000000143 26 1 -0.000004287 0.000006882 0.000004868 27 1 0.000000966 -0.000005320 0.000000620 28 1 0.000006746 -0.000021353 -0.000005393 29 6 -0.000492164 0.000329479 -0.000408303 30 1 -0.000025142 -0.000061229 -0.000044016 31 1 -0.000080210 0.000017300 0.000006843 32 1 0.000064072 0.000005059 -0.000006115 33 1 -0.000217831 0.000344856 -0.000226466 34 1 0.000357870 -0.000406642 0.000095349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782655 RMS 0.001469065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011262779 RMS 0.000869220 Search for a local minimum. Step number 73 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00848404 RMS(Int)= 0.00000856 Iteration 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01126 0.00000 0.05000 0.05000 2.56061 R2 2.84020 0.00060 0.00000 0.00266 0.00266 2.84287 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86923 0.00065 0.00000 0.00287 0.00287 2.87211 R5 2.06728 0.00033 0.00000 0.00146 0.00146 2.06875 R6 2.08515 -0.00001 0.00000 -0.00006 -0.00006 2.08509 R7 2.92588 0.00005 0.00000 0.00021 0.00021 2.92609 R8 3.63916 0.00003 0.00000 0.00011 0.00011 3.63927 R9 2.07485 -0.00001 0.00000 -0.00005 -0.00005 2.07479 R10 2.06789 0.00002 0.00000 0.00008 0.00008 2.06797 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57635 0.00002 0.00000 0.00009 0.00009 3.57643 R13 3.58828 0.00004 0.00000 0.00016 0.00016 3.58843 R14 3.58807 0.00000 0.00000 -0.00001 -0.00001 3.58806 R15 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07171 R16 2.07107 0.00001 0.00000 0.00005 0.00005 2.07112 R17 2.07106 -0.00001 0.00000 -0.00002 -0.00002 2.07104 R18 2.07251 0.00000 0.00000 0.00002 0.00002 2.07253 R19 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07199 R20 2.06938 0.00000 0.00000 -0.00001 -0.00001 2.06937 R21 2.66190 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65814 -0.00001 0.00000 -0.00003 -0.00003 2.65811 R23 2.63677 0.00000 0.00000 -0.00001 -0.00001 2.63676 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63879 0.00000 0.00000 -0.00001 -0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07624 -0.00001 0.00000 -0.00003 -0.00003 2.07622 R33 2.07685 -0.00002 0.00000 -0.00008 -0.00008 2.07677 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17048 0.00048 0.00000 0.00213 0.00213 2.17261 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01898 -0.00062 0.00000 -0.00277 -0.00277 2.01621 A4 2.25196 0.00028 0.00000 0.00122 0.00122 2.25318 A5 2.03542 0.00030 0.00000 0.00131 0.00131 2.03673 A6 1.99580 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88820 -0.00004 0.00000 -0.00020 -0.00020 1.88800 A8 1.90885 0.00021 0.00000 0.00029 0.00029 1.90914 A9 2.03722 -0.00006 0.00000 0.00034 0.00034 2.03756 A10 1.85133 0.00044 0.00000 0.00006 0.00006 1.85139 A11 1.85346 -0.00039 0.00000 -0.00002 -0.00002 1.85344 A12 1.91508 -0.00013 0.00000 -0.00050 -0.00050 1.91458 A13 1.93279 -0.00002 0.00000 -0.00008 -0.00008 1.93271 A14 1.95266 0.00005 0.00000 0.00024 0.00024 1.95290 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87945 -0.00001 0.00000 -0.00005 -0.00005 1.87939 A17 1.86963 0.00000 0.00000 0.00000 0.00000 1.86964 A18 1.88162 -0.00002 0.00000 -0.00010 -0.00010 1.88152 A19 1.91837 0.00000 0.00000 0.00001 0.00001 1.91839 A20 1.97734 0.00002 0.00000 0.00011 0.00011 1.97745 A21 1.87196 -0.00001 0.00000 -0.00002 -0.00002 1.87193 A22 1.90774 -0.00001 0.00000 -0.00003 -0.00003 1.90770 A23 1.92355 0.00000 0.00000 0.00001 0.00001 1.92356 A24 1.86372 -0.00002 0.00000 -0.00008 -0.00008 1.86364 A25 1.94235 0.00001 0.00000 0.00003 0.00003 1.94238 A26 1.91996 0.00003 0.00000 0.00013 0.00013 1.92009 A27 1.96288 -0.00002 0.00000 -0.00007 -0.00007 1.96281 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87373 -0.00001 0.00000 -0.00003 -0.00003 1.87370 A31 1.90997 0.00001 0.00000 0.00003 0.00003 1.91000 A32 1.95945 -0.00001 0.00000 -0.00006 -0.00006 1.95939 A33 1.96192 0.00003 0.00000 0.00014 0.00014 1.96206 A34 1.87430 0.00000 0.00000 -0.00001 -0.00001 1.87429 A35 1.87485 -0.00002 0.00000 -0.00007 -0.00007 1.87479 A36 1.87941 -0.00001 0.00000 -0.00004 -0.00004 1.87937 A37 2.10162 0.00001 0.00000 0.00002 0.00002 2.10164 A38 2.13642 0.00000 0.00000 -0.00002 -0.00002 2.13641 A39 2.04512 0.00000 0.00000 0.00000 0.00000 2.04512 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09033 0.00000 0.00000 -0.00001 -0.00001 2.09033 A54 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 A55 1.94471 0.00010 0.00000 0.00045 0.00045 1.94515 A56 1.94437 0.00008 0.00000 0.00035 0.00035 1.94472 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88413 -0.00001 0.00000 -0.00006 -0.00006 1.88407 A60 1.88272 0.00000 0.00000 -0.00002 -0.00002 1.88270 D1 3.12042 -0.00034 0.00000 -0.00013 -0.00013 3.12029 D2 -0.02530 0.00034 0.00000 0.00015 0.00015 -0.02516 D3 0.01244 -0.00036 0.00000 -0.00020 -0.00020 0.01224 D4 -3.13329 0.00033 0.00000 0.00008 0.00008 -3.13321 D5 2.15679 -0.00007 0.00000 -0.00032 -0.00032 2.15647 D6 -2.05382 -0.00004 0.00000 -0.00020 -0.00020 -2.05402 D7 0.05047 -0.00006 0.00000 -0.00027 -0.00027 0.05020 D8 -1.01711 -0.00005 0.00000 -0.00020 -0.00020 -1.01731 D9 1.05546 -0.00002 0.00000 -0.00008 -0.00008 1.05538 D10 -3.12343 -0.00003 0.00000 -0.00015 -0.00015 -3.12358 D11 -1.39626 0.00121 0.00000 0.00000 0.00000 -1.39626 D12 2.87783 0.00060 0.00000 -0.00012 -0.00012 2.87772 D13 0.69131 0.00063 0.00000 0.00005 0.00005 0.69136 D14 1.74939 0.00054 0.00000 -0.00028 -0.00028 1.74911 D15 -0.25970 -0.00007 0.00000 -0.00040 -0.00040 -0.26010 D16 -2.44622 -0.00004 0.00000 -0.00023 -0.00023 -2.44645 D17 0.96807 0.00008 0.00000 -0.00019 -0.00019 0.96787 D18 3.06489 0.00009 0.00000 -0.00016 -0.00016 3.06474 D19 -1.11078 0.00010 0.00000 -0.00013 -0.00013 -1.11092 D20 -1.06455 -0.00021 0.00000 -0.00014 -0.00014 -1.06469 D21 1.03228 -0.00021 0.00000 -0.00010 -0.00010 1.03218 D22 3.13979 -0.00020 0.00000 -0.00008 -0.00008 3.13971 D23 -3.05962 0.00008 0.00000 0.00009 0.00009 -3.05953 D24 -0.96280 0.00008 0.00000 0.00013 0.00013 -0.96267 D25 1.14471 0.00009 0.00000 0.00015 0.00015 1.14486 D26 1.04945 0.00012 0.00000 -0.00012 -0.00012 1.04933 D27 -1.09037 0.00011 0.00000 -0.00017 -0.00017 -1.09053 D28 3.14074 0.00013 0.00000 -0.00012 -0.00012 3.14062 D29 -3.12765 -0.00026 0.00000 -0.00017 -0.00017 -3.12782 D30 1.01572 -0.00027 0.00000 -0.00022 -0.00022 1.01550 D31 -1.03636 -0.00025 0.00000 -0.00016 -0.00016 -1.03653 D32 -1.13394 -0.00001 0.00000 -0.00035 -0.00035 -1.13429 D33 3.00943 -0.00002 0.00000 -0.00040 -0.00040 3.00904 D34 0.95735 -0.00001 0.00000 -0.00034 -0.00034 0.95701 D35 -3.06985 -0.00010 0.00000 -0.00047 -0.00047 -3.07032 D36 -0.98539 -0.00010 0.00000 -0.00045 -0.00045 -0.98584 D37 1.10220 -0.00010 0.00000 -0.00045 -0.00045 1.10175 D38 -0.88944 -0.00008 0.00000 -0.00034 -0.00034 -0.88978 D39 1.19503 -0.00007 0.00000 -0.00033 -0.00033 1.19470 D40 -3.00057 -0.00007 0.00000 -0.00032 -0.00032 -3.00089 D41 1.15373 -0.00010 0.00000 -0.00045 -0.00045 1.15328 D42 -3.04499 -0.00010 0.00000 -0.00044 -0.00044 -3.04543 D43 -0.95741 -0.00010 0.00000 -0.00043 -0.00043 -0.95784 D44 -2.92130 0.00006 0.00000 0.00026 0.00026 -2.92105 D45 -0.84194 0.00005 0.00000 0.00023 0.00023 -0.84171 D46 1.28026 0.00005 0.00000 0.00024 0.00024 1.28049 D47 1.21618 0.00004 0.00000 0.00019 0.00019 1.21637 D48 -2.98764 0.00004 0.00000 0.00016 0.00016 -2.98748 D49 -0.86545 0.00004 0.00000 0.00017 0.00017 -0.86528 D50 -0.86442 0.00005 0.00000 0.00024 0.00024 -0.86418 D51 1.21494 0.00005 0.00000 0.00021 0.00021 1.21515 D52 -2.94605 0.00005 0.00000 0.00022 0.00022 -2.94583 D53 1.24939 -0.00004 0.00000 -0.00019 -0.00019 1.24919 D54 -1.88547 -0.00010 0.00000 -0.00044 -0.00044 -1.88591 D55 -2.94582 -0.00004 0.00000 -0.00019 -0.00019 -2.94601 D56 0.20250 -0.00010 0.00000 -0.00043 -0.00043 0.20207 D57 -0.87551 -0.00006 0.00000 -0.00027 -0.00027 -0.87577 D58 2.27282 -0.00012 0.00000 -0.00051 -0.00051 2.27230 D59 -3.13240 -0.00005 0.00000 -0.00022 -0.00022 -3.13262 D60 0.01225 -0.00005 0.00000 -0.00023 -0.00023 0.01202 D61 0.00281 0.00000 0.00000 0.00001 0.00001 0.00282 D62 -3.13573 0.00000 0.00000 0.00001 0.00001 -3.13572 D63 3.13440 0.00005 0.00000 0.00023 0.00023 3.13463 D64 -0.01180 0.00006 0.00000 0.00026 0.00026 -0.01155 D65 -0.00066 0.00000 0.00000 -0.00001 -0.00001 -0.00068 D66 3.13631 0.00000 0.00000 0.00002 0.00002 3.13633 D67 -0.00247 0.00000 0.00000 -0.00002 -0.00002 -0.00249 D68 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D69 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13610 D70 -0.00302 0.00000 0.00000 -0.00001 -0.00001 -0.00303 D71 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00007 D72 -3.14006 0.00000 0.00000 0.00002 0.00002 -3.14004 D73 3.13903 0.00000 0.00000 0.00002 0.00002 3.13905 D74 -0.00095 0.00000 0.00000 0.00002 0.00002 -0.00093 D75 0.00218 0.00000 0.00000 -0.00001 -0.00001 0.00217 D76 -3.13846 0.00000 0.00000 -0.00001 -0.00001 -3.13847 D77 -3.14103 0.00000 0.00000 -0.00001 -0.00001 -3.14104 D78 0.00152 0.00000 0.00000 -0.00001 -0.00001 0.00150 D79 -0.00181 0.00000 0.00000 0.00001 0.00001 -0.00180 D80 -3.13883 0.00000 0.00000 -0.00002 -0.00002 -3.13885 D81 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D82 0.00181 0.00000 0.00000 -0.00002 -0.00002 0.00179 Item Value Threshold Converged? Maximum Force 0.011263 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.029293 0.001800 NO RMS Displacement 0.008491 0.001200 NO Predicted change in Energy=-3.951487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358046 0.690853 0.306791 2 6 0 0.447348 -0.185612 0.954259 3 6 0 1.521854 0.087861 1.993779 4 1 0 2.433238 0.419542 1.467648 5 6 0 1.895692 -1.234826 2.706767 6 1 0 2.200747 -1.996789 1.977515 7 1 0 2.722103 -1.099219 3.411179 8 1 0 1.043604 -1.643823 3.264011 9 14 0 1.134402 1.444695 3.304377 10 6 0 -0.407890 0.966009 4.291294 11 1 0 -0.691223 1.757007 4.995514 12 1 0 -1.252456 0.803572 3.611949 13 1 0 -0.267873 0.042991 4.865339 14 6 0 0.886245 3.169263 2.549282 15 1 0 0.895558 3.921738 3.347104 16 1 0 1.682062 3.431582 1.842132 17 1 0 -0.069745 3.261171 2.023165 18 6 0 2.639728 1.561853 4.455642 19 6 0 3.845389 2.128259 3.997670 20 6 0 4.970363 2.217607 4.818248 21 6 0 4.916817 1.741398 6.129829 22 6 0 3.734237 1.178249 6.610325 23 6 0 2.613803 1.090739 5.780760 24 1 0 1.702967 0.649987 6.179393 25 1 0 3.682818 0.807581 7.631242 26 1 0 5.790757 1.810558 6.772635 27 1 0 5.887214 2.660153 4.436343 28 1 0 3.912380 2.511813 2.980837 29 6 0 -1.376887 0.304969 -0.730617 30 1 0 -2.381476 0.655859 -0.457138 31 1 0 -1.145505 0.753545 -1.706832 32 1 0 -1.423058 -0.781696 -0.862401 33 1 0 -0.269832 1.758639 0.503553 34 1 0 0.318539 -1.244902 0.709819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596835 1.519853 0.000000 4 H 3.035205 2.138583 1.103380 0.000000 5 C 3.814113 2.503964 1.548421 2.135722 0.000000 6 H 4.069663 2.720629 2.192470 2.480459 1.097933 7 H 4.725346 3.470683 2.204264 2.483424 1.094322 8 H 4.020010 2.795864 2.200214 3.068465 1.097202 9 Si 3.432375 2.941597 1.925820 2.472142 2.848952 10 C 3.994303 3.632281 3.126281 4.042724 3.558215 11 H 4.819939 4.626213 4.085850 4.898664 4.569634 12 H 3.425893 3.306226 3.290519 4.281337 3.858141 13 H 4.605237 3.982504 3.383932 4.356845 3.312591 14 C 3.566447 3.740576 3.194937 3.335279 4.521038 15 H 4.610167 4.774612 4.113678 4.261712 5.291545 16 H 3.745786 3.923892 3.350990 3.126802 4.750642 17 H 3.104125 3.645580 3.550204 3.827320 4.954214 18 C 5.192134 4.485515 3.079458 3.205561 3.381356 19 C 5.775603 5.114980 3.684782 3.363762 4.096106 20 C 7.146759 6.415881 4.940208 4.571276 5.082445 21 C 7.926890 7.104649 5.600613 5.445309 5.449996 22 C 7.531193 6.682427 5.234126 5.358671 4.943778 23 C 6.241485 5.442215 4.066859 4.368758 3.920888 24 H 6.223897 5.438458 4.227073 4.773567 3.955855 25 H 8.365990 7.485772 6.080193 6.300945 5.622783 26 H 8.992700 8.148019 6.635411 6.430455 6.401342 27 H 7.741746 7.058005 5.624871 5.075770 5.839053 28 H 5.357514 4.836275 3.544635 2.975768 4.263736 29 C 1.504380 2.531267 3.983990 4.400290 4.989625 30 H 2.163118 3.271446 4.643878 5.190580 5.646162 31 H 2.163030 3.240463 4.610039 4.795444 5.716848 32 H 2.160939 2.674694 4.193614 4.662952 4.894730 33 H 1.089341 2.120753 2.867475 3.166899 4.301683 34 H 2.089820 1.094733 2.207437 2.795824 2.544664 6 7 8 9 10 6 H 0.000000 7 H 1.769982 0.000000 8 H 1.765966 1.770765 0.000000 9 Si 3.839461 3.000616 3.090116 0.000000 10 C 4.575668 3.851834 3.158065 1.892568 0.000000 11 H 5.618077 4.724292 4.192060 2.508066 1.096303 12 H 4.736878 4.411127 3.373825 2.490529 1.095987 13 H 4.312112 3.515562 2.670124 2.523441 1.095945 14 C 5.361243 4.725799 4.868408 1.898917 3.092526 15 H 6.213554 5.343256 5.568150 2.488898 3.365532 16 H 5.454776 4.906297 5.309341 2.527017 4.055286 17 H 5.727422 5.360410 5.180560 2.528054 3.244459 18 C 4.358641 2.859894 3.774116 1.898721 3.109665 19 C 4.878719 3.467327 4.755718 2.880514 4.418984 20 C 5.788063 4.246864 5.722388 4.195687 5.547052 21 C 6.212309 4.502991 5.888498 4.730526 5.686294 22 C 5.821975 4.055343 5.138231 4.214193 4.751859 23 C 4.916108 3.228398 4.034523 2.906267 3.371157 24 H 4.990890 3.429484 3.767728 3.036535 2.849650 25 H 6.482719 4.729459 5.661054 5.061827 5.283393 26 H 7.097693 5.402113 6.839492 5.817586 6.730047 27 H 6.428296 5.020136 6.584765 5.034670 6.520698 28 H 4.925833 3.826422 5.057605 2.993422 4.771953 29 C 5.042969 5.993992 5.060990 4.887405 5.157085 30 H 5.827593 6.640082 5.555777 5.208902 5.151587 31 H 5.686488 6.677212 5.937074 5.548682 6.047043 32 H 4.761673 5.962102 4.884154 5.372099 5.535848 33 H 4.730705 5.057007 4.574056 3.148817 3.872248 34 H 2.390626 3.618796 2.684912 3.825088 4.271158 11 12 13 14 15 11 H 0.000000 12 H 1.771517 0.000000 13 H 1.770317 1.766033 0.000000 14 C 3.235263 3.361517 4.058286 0.000000 15 H 3.149792 3.795664 4.324730 1.096734 0.000000 16 H 4.287249 4.318575 4.942123 1.096447 1.767422 17 H 3.388746 3.156395 4.298126 1.095063 1.766627 18 C 3.380056 4.054122 3.305894 3.048389 3.136884 19 C 4.659868 5.281250 4.692560 3.455148 3.513019 20 C 5.683057 6.494469 5.671886 4.768005 4.655358 21 C 5.721629 6.728980 5.600405 5.577152 5.354248 22 C 4.746291 5.830759 4.511172 5.344835 5.121859 23 C 3.461752 4.442316 3.199974 4.212739 4.109697 24 H 2.891230 3.917893 2.445280 4.493495 4.402060 25 H 5.194296 6.364877 4.882907 6.262961 5.985034 26 H 6.721391 7.785294 6.593108 6.613398 6.336744 27 H 6.663647 7.423032 6.702140 5.369347 5.262573 28 H 5.081517 5.476488 5.207777 3.126655 3.350112 29 C 5.947026 4.372867 5.710803 4.907513 5.905322 30 H 5.813853 4.225396 5.759486 5.102329 5.989755 31 H 6.792256 5.320091 6.668474 5.298887 6.304415 32 H 6.426177 4.749946 5.900979 5.708111 6.724448 33 H 4.511683 3.397032 4.687070 2.740690 3.758046 34 H 5.329001 3.884151 4.389862 4.815680 5.829442 16 17 18 19 20 16 H 0.000000 17 H 1.769362 0.000000 18 C 3.353125 4.018192 0.000000 19 C 3.320387 4.528844 1.408607 0.000000 20 C 4.598252 5.856978 2.448133 1.395313 0.000000 21 C 5.630693 6.636279 2.832009 2.417379 1.396383 22 C 5.659027 6.312755 2.446990 2.782237 2.412428 23 C 4.675520 5.102129 1.406613 2.402637 2.783817 24 H 5.152625 5.218718 2.163409 3.396348 3.871179 25 H 6.663497 7.179996 3.426572 3.869557 3.399835 26 H 6.619589 7.681616 3.919094 3.403796 2.158325 27 H 5.000834 6.455231 3.428236 2.155086 1.087343 28 H 2.667759 4.163651 2.167283 1.088829 2.140552 29 C 5.074635 4.246300 6.679090 7.276898 8.644980 30 H 5.431724 4.275939 7.082988 7.796609 9.182499 31 H 5.268981 4.621507 7.277186 7.703259 9.062228 32 H 5.891348 5.148079 7.090841 7.735932 9.063190 33 H 2.898348 2.146359 4.911544 5.411147 6.803447 34 H 5.001084 4.709601 5.224651 5.884458 7.106872 21 22 23 24 25 21 C 0.000000 22 C 1.395173 0.000000 23 C 2.418487 1.396856 0.000000 24 H 3.394476 2.142621 1.087563 0.000000 25 H 2.156156 1.087341 2.155749 2.460185 0.000000 26 H 1.087085 2.157645 3.405142 4.290558 2.487283 27 H 2.157237 3.399639 3.871142 4.958519 4.301019 28 H 3.393904 3.870828 3.397841 4.310297 4.958162 29 C 9.420178 8.987527 7.677309 7.573162 9.786415 30 H 9.890986 9.360762 8.003331 7.792705 10.110419 31 H 9.956950 9.652323 8.385114 8.385526 10.512623 32 H 9.769917 9.288741 7.995864 7.836364 10.036819 33 H 7.652229 7.325441 6.050649 6.110336 8.205602 34 H 7.709647 7.235649 6.036381 5.951763 7.964744 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289265 2.457738 0.000000 29 C 10.485262 9.220170 6.827986 0.000000 30 H 10.972162 9.815019 7.407891 1.098687 0.000000 31 H 11.005924 9.530629 7.116737 1.098978 1.760370 32 H 10.819089 9.662458 7.354221 1.095600 1.774646 33 H 8.719795 7.361303 4.918852 2.204973 2.568675 34 H 8.720020 7.755423 5.673282 2.711352 3.502109 31 32 33 34 31 H 0.000000 32 H 1.773996 0.000000 33 H 2.581244 3.106294 0.000000 34 H 3.460841 2.391568 3.067571 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617323 0.3021516 0.2980382 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5377694685 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000814 0.000226 0.000745 Rot= 1.000000 -0.000055 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936938819 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011305413 -0.011126013 0.007084649 2 6 -0.012131866 0.011434769 -0.006287685 3 6 0.000645560 -0.001521837 -0.001294797 4 1 -0.000502025 0.001561913 0.000054631 5 6 -0.000103428 -0.000051813 -0.000095454 6 1 -0.000003707 -0.000024701 -0.000009820 7 1 -0.000000302 0.000051218 -0.000055473 8 1 0.000022156 0.000024769 0.000002558 9 14 -0.000188042 0.000171627 -0.000032737 10 6 -0.000036428 -0.000038988 -0.000072653 11 1 0.000094211 -0.000060021 0.000107127 12 1 0.000002642 0.000129072 -0.000002632 13 1 -0.000045464 -0.000083614 -0.000098998 14 6 0.000005711 -0.000038210 -0.000040823 15 1 0.000073582 -0.000004461 -0.000004661 16 1 -0.000034434 -0.000025301 -0.000052378 17 1 -0.000035820 -0.000016656 0.000048450 18 6 0.000017064 -0.000145448 -0.000013225 19 6 0.000015421 -0.000029780 -0.000013413 20 6 -0.000004675 0.000022100 0.000005540 21 6 0.000003984 -0.000000231 0.000002571 22 6 -0.000008047 0.000013045 0.000011676 23 6 -0.000065931 0.000161970 0.000068374 24 1 0.000010069 -0.000036297 -0.000013181 25 1 -0.000001136 -0.000004452 -0.000000270 26 1 -0.000004109 0.000006637 0.000004225 27 1 0.000000231 -0.000004523 0.000000652 28 1 0.000006392 -0.000018966 -0.000006944 29 6 0.000809983 -0.000568276 0.000738734 30 1 0.000024453 -0.000004512 0.000132653 31 1 0.000073497 0.000079126 0.000016885 32 1 -0.000014399 0.000001788 -0.000085823 33 1 0.000465997 -0.000577899 0.000298939 34 1 -0.000396552 0.000723961 -0.000396698 ------------------------------------------------------------------- Cartesian Forces: Max 0.012131866 RMS 0.002484563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019329947 RMS 0.001477008 Search for a local minimum. Step number 74 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846228 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01933 0.00000 -0.05000 -0.05000 2.51061 R2 2.84287 -0.00103 0.00000 -0.00267 -0.00267 2.84020 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87211 -0.00111 0.00000 -0.00288 -0.00288 2.86922 R5 2.06875 -0.00056 0.00000 -0.00146 -0.00146 2.06729 R6 2.08509 0.00003 0.00000 0.00007 0.00007 2.08516 R7 2.92609 -0.00009 0.00000 -0.00023 -0.00023 2.92586 R8 3.63927 -0.00004 0.00000 -0.00011 -0.00011 3.63916 R9 2.07479 0.00002 0.00000 0.00006 0.00006 2.07485 R10 2.06797 -0.00003 0.00000 -0.00008 -0.00008 2.06789 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57643 -0.00004 0.00000 -0.00009 -0.00009 3.57634 R13 3.58843 -0.00006 0.00000 -0.00015 -0.00015 3.58829 R14 3.58806 0.00000 0.00000 0.00001 0.00001 3.58807 R15 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R16 2.07112 -0.00002 0.00000 -0.00005 -0.00005 2.07106 R17 2.07104 0.00001 0.00000 0.00003 0.00003 2.07106 R18 2.07253 -0.00001 0.00000 -0.00002 -0.00002 2.07251 R19 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 R20 2.06937 0.00001 0.00000 0.00002 0.00002 2.06938 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66190 R22 2.65811 0.00001 0.00000 0.00003 0.00003 2.65814 R23 2.63676 0.00000 0.00000 0.00000 0.00000 2.63676 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63878 0.00000 0.00000 0.00001 0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00001 0.00000 0.00001 0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07622 0.00001 0.00000 0.00003 0.00003 2.07625 R33 2.07677 0.00003 0.00000 0.00008 0.00008 2.07685 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17261 -0.00082 0.00000 -0.00212 -0.00212 2.17048 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01621 0.00107 0.00000 0.00277 0.00277 2.01898 A4 2.25318 -0.00047 0.00000 -0.00123 -0.00123 2.25196 A5 2.03673 -0.00050 0.00000 -0.00130 -0.00130 2.03543 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88800 0.00007 0.00000 0.00015 0.00015 1.88816 A8 1.90914 0.00006 0.00000 -0.00024 -0.00024 1.90890 A9 2.03756 -0.00026 0.00000 -0.00034 -0.00034 2.03722 A10 1.85139 0.00042 0.00000 0.00001 0.00001 1.85140 A11 1.85344 -0.00043 0.00000 -0.00011 -0.00011 1.85333 A12 1.91458 0.00020 0.00000 0.00056 0.00056 1.91513 A13 1.93271 0.00003 0.00000 0.00009 0.00009 1.93280 A14 1.95290 -0.00009 0.00000 -0.00024 -0.00024 1.95265 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87939 0.00002 0.00000 0.00006 0.00006 1.87945 A17 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86963 A18 1.88152 0.00004 0.00000 0.00010 0.00010 1.88162 A19 1.91839 0.00002 0.00000 0.00005 0.00005 1.91844 A20 1.97745 -0.00007 0.00000 -0.00017 -0.00017 1.97728 A21 1.87193 0.00001 0.00000 0.00004 0.00004 1.87197 A22 1.90770 0.00003 0.00000 0.00008 0.00008 1.90779 A23 1.92356 -0.00002 0.00000 -0.00006 -0.00006 1.92351 A24 1.86364 0.00002 0.00000 0.00005 0.00005 1.86369 A25 1.94238 -0.00001 0.00000 -0.00002 -0.00002 1.94236 A26 1.92009 -0.00004 0.00000 -0.00011 -0.00011 1.91998 A27 1.96281 0.00001 0.00000 0.00003 0.00003 1.96283 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87370 0.00001 0.00000 0.00004 0.00004 1.87374 A31 1.91000 0.00000 0.00000 0.00000 0.00000 1.90999 A32 1.95939 0.00001 0.00000 0.00002 0.00002 1.95941 A33 1.96206 -0.00005 0.00000 -0.00012 -0.00012 1.96194 A34 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A35 1.87479 0.00003 0.00000 0.00008 0.00008 1.87486 A36 1.87937 0.00001 0.00000 0.00004 0.00004 1.87940 A37 2.10164 0.00000 0.00000 -0.00001 -0.00001 2.10163 A38 2.13641 0.00000 0.00000 0.00000 0.00000 2.13641 A39 2.04512 0.00000 0.00000 0.00000 0.00000 2.04513 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09033 0.00000 0.00000 0.00000 0.00000 2.09033 A54 2.07086 0.00000 0.00000 0.00001 0.00001 2.07087 A55 1.94515 -0.00017 0.00000 -0.00045 -0.00045 1.94471 A56 1.94472 -0.00014 0.00000 -0.00035 -0.00035 1.94437 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88407 0.00002 0.00000 0.00005 0.00005 1.88412 A60 1.88270 0.00001 0.00000 0.00002 0.00002 1.88272 D1 3.12029 -0.00031 0.00000 0.00000 0.00000 3.12030 D2 -0.02516 0.00033 0.00000 0.00005 0.00005 -0.02511 D3 0.01224 -0.00033 0.00000 -0.00004 -0.00004 0.01220 D4 -3.13321 0.00031 0.00000 0.00000 0.00000 -3.13321 D5 2.15647 -0.00002 0.00000 -0.00005 -0.00005 2.15642 D6 -2.05402 -0.00007 0.00000 -0.00018 -0.00018 -2.05420 D7 0.05020 -0.00004 0.00000 -0.00010 -0.00010 0.05010 D8 -1.01731 -0.00002 0.00000 -0.00006 -0.00006 -1.01738 D9 1.05538 -0.00007 0.00000 -0.00019 -0.00019 1.05519 D10 -3.12358 -0.00004 0.00000 -0.00011 -0.00011 -3.12369 D11 -1.39626 0.00121 0.00000 0.00000 0.00000 -1.39626 D12 2.87772 0.00064 0.00000 0.00003 0.00003 2.87775 D13 0.69136 0.00052 0.00000 -0.00025 -0.00025 0.69111 D14 1.74911 0.00059 0.00000 -0.00004 -0.00004 1.74907 D15 -0.26010 0.00002 0.00000 0.00000 0.00000 -0.26010 D16 -2.44645 -0.00010 0.00000 -0.00029 -0.00029 -2.44674 D17 0.96787 0.00016 0.00000 0.00008 0.00008 0.96796 D18 3.06474 0.00015 0.00000 0.00005 0.00005 3.06479 D19 -1.11092 0.00014 0.00000 0.00002 0.00002 -1.11089 D20 -1.06469 -0.00017 0.00000 0.00002 0.00002 -1.06467 D21 1.03218 -0.00019 0.00000 -0.00001 -0.00001 1.03217 D22 3.13971 -0.00020 0.00000 -0.00004 -0.00004 3.13967 D23 -3.05953 0.00001 0.00000 -0.00012 -0.00012 -3.05966 D24 -0.96267 0.00000 0.00000 -0.00015 -0.00015 -0.96282 D25 1.14486 -0.00001 0.00000 -0.00018 -0.00018 1.14468 D26 1.04933 0.00012 0.00000 -0.00008 -0.00008 1.04924 D27 -1.09053 0.00011 0.00000 -0.00011 -0.00011 -1.09064 D28 3.14062 0.00011 0.00000 -0.00010 -0.00010 3.14052 D29 -3.12782 -0.00029 0.00000 -0.00019 -0.00019 -3.12801 D30 1.01550 -0.00030 0.00000 -0.00021 -0.00021 1.01529 D31 -1.03653 -0.00029 0.00000 -0.00020 -0.00020 -1.03673 D32 -1.13429 0.00008 0.00000 0.00003 0.00003 -1.13426 D33 3.00904 0.00007 0.00000 0.00001 0.00001 3.00904 D34 0.95701 0.00007 0.00000 0.00002 0.00002 0.95702 D35 -3.07032 -0.00007 0.00000 -0.00018 -0.00018 -3.07050 D36 -0.98584 -0.00006 0.00000 -0.00017 -0.00017 -0.98601 D37 1.10175 -0.00007 0.00000 -0.00018 -0.00018 1.10158 D38 -0.88978 -0.00012 0.00000 -0.00030 -0.00030 -0.89008 D39 1.19470 -0.00011 0.00000 -0.00029 -0.00029 1.19441 D40 -3.00089 -0.00012 0.00000 -0.00030 -0.00030 -3.00119 D41 1.15328 -0.00009 0.00000 -0.00022 -0.00022 1.15305 D42 -3.04543 -0.00008 0.00000 -0.00021 -0.00021 -3.04564 D43 -0.95784 -0.00009 0.00000 -0.00022 -0.00022 -0.95806 D44 -2.92105 0.00005 0.00000 0.00012 0.00012 -2.92093 D45 -0.84171 0.00005 0.00000 0.00013 0.00013 -0.84158 D46 1.28049 0.00004 0.00000 0.00010 0.00010 1.28059 D47 1.21637 0.00004 0.00000 0.00011 0.00011 1.21647 D48 -2.98748 0.00005 0.00000 0.00012 0.00012 -2.98736 D49 -0.86528 0.00004 0.00000 0.00009 0.00009 -0.86519 D50 -0.86418 0.00004 0.00000 0.00010 0.00010 -0.86409 D51 1.21515 0.00004 0.00000 0.00011 0.00011 1.21526 D52 -2.94583 0.00003 0.00000 0.00008 0.00008 -2.94575 D53 1.24919 -0.00008 0.00000 -0.00020 -0.00020 1.24899 D54 -1.88591 -0.00013 0.00000 -0.00034 -0.00034 -1.88625 D55 -2.94601 -0.00006 0.00000 -0.00015 -0.00015 -2.94616 D56 0.20207 -0.00011 0.00000 -0.00028 -0.00028 0.20179 D57 -0.87577 -0.00002 0.00000 -0.00005 -0.00005 -0.87582 D58 2.27230 -0.00007 0.00000 -0.00018 -0.00018 2.27212 D59 -3.13262 -0.00005 0.00000 -0.00012 -0.00012 -3.13274 D60 0.01202 -0.00005 0.00000 -0.00013 -0.00013 0.01190 D61 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D62 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D63 3.13463 0.00005 0.00000 0.00013 0.00013 3.13476 D64 -0.01155 0.00006 0.00000 0.00014 0.00014 -0.01140 D65 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D66 3.13633 0.00000 0.00000 0.00001 0.00001 3.13634 D67 -0.00249 0.00000 0.00000 -0.00001 -0.00001 -0.00250 D68 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D69 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D70 -0.00303 0.00000 0.00000 -0.00001 -0.00001 -0.00303 D71 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D72 -3.14004 0.00000 0.00000 0.00001 0.00001 -3.14004 D73 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D74 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00092 D75 0.00217 0.00000 0.00000 -0.00001 -0.00001 0.00216 D76 -3.13847 0.00000 0.00000 -0.00001 -0.00001 -3.13848 D77 -3.14104 0.00000 0.00000 -0.00001 -0.00001 -3.14105 D78 0.00150 0.00000 0.00000 -0.00001 -0.00001 0.00149 D79 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D80 -3.13885 0.00000 0.00000 -0.00001 -0.00001 -3.13886 D81 3.13885 0.00000 0.00000 0.00001 0.00001 3.13885 D82 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 Item Value Threshold Converged? Maximum Force 0.019330 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.029521 0.001800 NO RMS Displacement 0.008457 0.001200 NO Predicted change in Energy=-1.595264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345505 0.682906 0.319613 2 6 0 0.443402 -0.179112 0.951762 3 6 0 1.517747 0.091867 1.989874 4 1 0 2.429062 0.423819 1.463716 5 6 0 1.891054 -1.232207 2.700293 6 1 0 2.195141 -1.993209 1.969589 7 1 0 2.717995 -1.098153 3.404316 8 1 0 1.039071 -1.641532 3.257394 9 14 0 1.131667 1.447315 3.302224 10 6 0 -0.410502 0.968509 4.289182 11 1 0 -0.692899 1.758800 4.994576 12 1 0 -1.255405 0.807634 3.609930 13 1 0 -0.270954 0.044613 4.861958 14 6 0 0.884420 3.172769 2.549050 15 1 0 0.894622 3.924403 3.347641 16 1 0 1.680099 3.435267 1.841802 17 1 0 -0.071766 3.265771 2.023466 18 6 0 2.637469 1.562157 4.453108 19 6 0 3.843404 2.128149 3.995307 20 6 0 4.968681 2.215943 4.815641 21 6 0 4.915180 1.738555 6.126802 22 6 0 3.732337 1.175783 6.607127 23 6 0 2.611592 1.089826 5.777808 24 1 0 1.700565 0.649333 6.176290 25 1 0 3.680959 0.804200 7.627713 26 1 0 5.789353 1.806511 6.769418 27 1 0 5.885734 2.658193 4.433878 28 1 0 3.910369 2.512602 2.978810 29 6 0 -1.364015 0.298272 -0.716539 30 1 0 -2.368286 0.649052 -0.441696 31 1 0 -1.133020 0.748043 -1.692342 32 1 0 -1.410494 -0.788233 -0.849642 33 1 0 -0.255097 1.749324 0.519175 34 1 0 0.311892 -1.236539 0.704168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571148 1.518328 0.000000 4 H 3.012360 2.137397 1.103417 0.000000 5 C 3.786488 2.502412 1.548298 2.135649 0.000000 6 H 4.042140 2.719469 2.192446 2.480454 1.097962 7 H 4.698148 3.468924 2.203949 2.483106 1.094281 8 H 3.993823 2.794536 2.200094 3.068393 1.097171 9 Si 3.415015 2.940008 1.925762 2.472021 2.849357 10 C 3.980360 3.631054 3.126253 4.042655 3.558775 11 H 4.809730 4.625043 4.085811 4.898549 4.570194 12 H 3.416088 3.305370 3.290482 4.281220 3.858575 13 H 4.587578 3.981205 3.383866 4.356826 3.313208 14 C 3.561253 3.739108 3.194642 3.334755 4.521062 15 H 4.605884 4.773119 4.113410 4.261193 5.291745 16 H 3.741072 3.922413 3.350613 3.126133 4.750455 17 H 3.106322 3.644333 3.549837 3.826767 4.954046 18 C 5.172716 4.483901 3.079456 3.205575 3.382007 19 C 5.757291 5.113377 3.684682 3.363637 4.096428 20 C 7.127765 6.414359 4.940203 4.571299 5.082935 21 C 7.906493 7.103187 5.600741 5.445519 5.450846 22 C 7.510296 6.681016 5.234339 5.358979 4.944906 23 C 6.221085 5.440769 4.067046 4.369013 3.922004 24 H 6.203885 5.437138 4.227324 4.773878 3.957150 25 H 8.344786 7.484450 6.080472 6.301333 5.624072 26 H 8.972121 8.146595 6.635561 6.430698 6.402213 27 H 7.723812 7.056515 5.624811 5.075715 5.839350 28 H 5.341495 4.834677 3.544375 2.975364 4.263660 29 C 1.502969 2.505570 3.958765 4.376837 4.961107 30 H 2.161570 3.245485 4.617818 5.166805 5.617225 31 H 2.161571 3.214967 4.584304 4.770141 5.688731 32 H 2.160002 2.655752 4.172771 4.643585 4.868200 33 H 1.088690 2.096163 2.837797 3.139081 4.272326 34 H 2.065023 1.093960 2.207212 2.795730 2.545247 6 7 8 9 10 6 H 0.000000 7 H 1.770012 0.000000 8 H 1.765961 1.770772 0.000000 9 Si 3.839805 3.001045 3.090560 0.000000 10 C 4.576205 3.852476 3.158822 1.892518 0.000000 11 H 5.618620 4.724967 4.192824 2.508011 1.096307 12 H 4.737268 4.411600 3.374509 2.490379 1.095959 13 H 4.312788 3.516312 2.670932 2.523428 1.095960 14 C 5.361072 4.725913 4.868589 1.898840 3.092514 15 H 6.213574 5.343592 5.568540 2.488818 3.365584 16 H 5.454352 4.906178 5.309304 2.526967 4.055265 17 H 5.727010 5.360350 5.180556 2.527896 3.244322 18 C 4.359375 2.860717 3.774683 1.898726 3.109568 19 C 4.879128 3.467685 4.755974 2.880523 4.418918 20 C 5.788739 4.247430 5.722769 4.195700 5.546969 21 C 6.213460 4.504049 5.889202 4.730542 5.686185 22 C 5.823421 4.056805 5.139227 4.214213 4.751731 23 C 4.917425 3.229866 4.035545 2.906285 3.371020 24 H 4.992390 3.431138 3.769030 3.036556 2.849500 25 H 6.484406 4.731102 5.662231 5.061851 5.283260 26 H 7.098915 5.403169 6.840212 5.817602 6.729935 27 H 6.428744 5.020429 6.584975 5.034682 6.520626 28 H 4.925735 3.826273 5.057548 2.993429 4.771920 29 C 5.013358 5.966092 5.032872 4.868181 5.139615 30 H 5.798337 6.611717 5.526312 5.186891 5.129930 31 H 5.656930 6.649412 5.909986 5.528425 6.029035 32 H 4.732931 5.936045 4.857596 5.357075 5.522104 33 H 4.702545 5.027071 4.546496 3.124050 3.853151 34 H 2.391750 3.619293 2.685474 3.824264 4.270410 11 12 13 14 15 11 H 0.000000 12 H 1.771546 0.000000 13 H 1.770328 1.766046 0.000000 14 C 3.235404 3.361277 4.058299 0.000000 15 H 3.149993 3.795479 4.324869 1.096724 0.000000 16 H 4.287383 4.318324 4.942113 1.096454 1.767422 17 H 3.388844 3.155995 4.297973 1.095071 1.766676 18 C 3.379824 4.053976 3.305907 3.048391 3.136842 19 C 4.659722 5.281110 4.692563 3.455210 3.513021 20 C 5.682825 6.494330 5.671913 4.768033 4.655300 21 C 5.721267 6.728846 5.600469 5.577123 5.354115 22 C 4.745835 5.830634 4.511264 5.344770 5.121698 23 C 3.461307 4.442184 3.200051 4.212678 4.109565 24 H 2.890681 3.917783 2.445412 4.493405 4.401918 25 H 5.193776 6.364769 4.883031 6.262872 5.984844 26 H 6.721008 7.785162 6.593180 6.613360 6.336594 27 H 6.663461 7.422892 6.702154 5.369405 5.262547 28 H 5.081497 5.476354 5.207751 3.126800 3.350216 29 C 5.932990 4.357703 5.690233 4.897169 5.896424 30 H 5.795819 4.204679 5.735233 5.088597 5.977757 31 H 6.777183 5.304019 6.648069 5.285714 6.293014 32 H 6.415388 4.739053 5.883414 5.701515 6.718607 33 H 4.496774 3.382331 4.665411 2.728569 3.748738 34 H 5.328157 3.883106 4.389564 4.813873 5.827764 16 17 18 19 20 16 H 0.000000 17 H 1.769397 0.000000 18 C 3.353210 4.018136 0.000000 19 C 3.320546 4.528896 1.408619 0.000000 20 C 4.598395 5.857004 2.448146 1.395315 0.000000 21 C 5.630790 6.636218 2.832019 2.417387 1.396390 22 C 5.659087 6.312622 2.447002 2.782254 2.412447 23 C 4.675566 5.101984 1.406626 2.402662 2.783842 24 H 5.152634 5.218511 2.163421 3.396372 3.871204 25 H 6.663537 7.179823 3.426586 3.869574 3.399853 26 H 6.619684 7.681551 3.919104 3.403801 2.158329 27 H 5.001007 6.455312 3.428249 2.155088 1.087342 28 H 2.667995 4.163814 2.167297 1.088832 2.140556 29 C 5.064827 4.240705 6.658418 7.257213 8.624704 30 H 5.419113 4.265940 7.060486 7.775591 9.161105 31 H 5.255948 4.612205 7.255751 7.682372 9.040981 32 H 5.885031 5.146055 7.073153 7.718954 9.045130 33 H 2.887339 2.143854 4.886491 5.387458 6.779765 34 H 4.999197 4.707285 5.224514 5.884241 7.107005 21 22 23 24 25 21 C 0.000000 22 C 1.395185 0.000000 23 C 2.418504 1.396863 0.000000 24 H 3.394496 2.142631 1.087563 0.000000 25 H 2.156167 1.087341 2.155754 2.460198 0.000000 26 H 1.087085 2.157654 3.405157 4.290577 2.487293 27 H 2.157244 3.399657 3.871166 4.958544 4.301036 28 H 3.393913 3.870848 3.397867 4.310323 4.958182 29 C 9.398617 8.965428 7.655622 7.551555 9.763927 30 H 9.868184 9.337075 7.979706 7.768738 10.086268 31 H 9.934830 9.629945 8.363138 8.363869 10.490042 32 H 9.750363 9.268736 7.976677 7.817224 10.016201 33 H 7.627408 7.300119 6.025452 6.085848 8.180288 34 H 7.710148 7.236274 6.036755 5.952229 7.965595 26 27 28 29 30 26 H 0.000000 27 H 2.487850 0.000000 28 H 4.289272 2.457741 0.000000 29 C 10.463509 9.200809 6.810138 0.000000 30 H 10.949291 9.794730 7.388788 1.098702 0.000000 31 H 10.983669 9.510108 7.097119 1.099020 1.760624 32 H 10.799101 9.645123 7.339219 1.095614 1.774703 33 H 8.695067 7.338988 4.897295 2.205049 2.568938 34 H 8.720664 7.755475 5.672661 2.680059 3.471572 31 32 33 34 31 H 0.000000 32 H 1.774057 0.000000 33 H 2.581496 3.106091 0.000000 34 H 3.430685 2.362609 3.044844 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2625481 0.3031004 0.2989955 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6283311792 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000333 -0.000728 Rot= 1.000000 0.000065 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937163455 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004823612 0.006736211 -0.005984951 2 6 0.004014827 -0.006556153 0.006762587 3 6 0.001689295 -0.001944105 -0.000401063 4 1 -0.000514043 0.001493689 0.000079506 5 6 0.000123374 0.000064702 0.000072853 6 1 -0.000023326 0.000006323 0.000000035 7 1 0.000019564 -0.000033773 0.000010247 8 1 -0.000001254 0.000000371 0.000019302 9 14 0.000030060 0.000022934 0.000026718 10 6 -0.000027360 -0.000023344 -0.000054913 11 1 0.000073632 -0.000066057 0.000097608 12 1 -0.000056371 0.000130278 0.000019089 13 1 -0.000042805 -0.000075410 -0.000118527 14 6 -0.000019599 0.000006937 -0.000007751 15 1 0.000067850 0.000013964 -0.000007398 16 1 -0.000040280 -0.000031870 -0.000049952 17 1 -0.000026890 0.000042874 0.000061001 18 6 0.000010266 -0.000125115 0.000002407 19 6 0.000006250 -0.000030267 -0.000004809 20 6 -0.000009404 0.000017080 0.000009802 21 6 -0.000004577 -0.000002840 0.000000870 22 6 -0.000004812 0.000014533 0.000002943 23 6 -0.000055704 0.000169780 0.000054759 24 1 0.000009868 -0.000036012 -0.000012441 25 1 -0.000000575 -0.000004658 -0.000000060 26 1 -0.000004118 0.000006421 0.000004678 27 1 0.000000702 -0.000004538 0.000000876 28 1 0.000006368 -0.000020317 -0.000005020 29 6 -0.000491803 0.000329449 -0.000408529 30 1 -0.000024921 -0.000060553 -0.000044378 31 1 -0.000079816 0.000016574 0.000006626 32 1 0.000063518 0.000005025 -0.000005565 33 1 -0.000217979 0.000344829 -0.000226241 34 1 0.000353677 -0.000406962 0.000099691 ------------------------------------------------------------------- Cartesian Forces: Max 0.006762587 RMS 0.001468001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011261040 RMS 0.000868916 Search for a local minimum. Step number 75 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00848168 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01126 0.00000 0.05000 0.05000 2.56061 R2 2.84020 0.00060 0.00000 0.00266 0.00266 2.84287 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86922 0.00065 0.00000 0.00288 0.00288 2.87210 R5 2.06729 0.00033 0.00000 0.00146 0.00146 2.06875 R6 2.08516 -0.00001 0.00000 -0.00006 -0.00006 2.08509 R7 2.92586 0.00005 0.00000 0.00021 0.00021 2.92607 R8 3.63916 0.00003 0.00000 0.00011 0.00011 3.63928 R9 2.07485 -0.00001 0.00000 -0.00005 -0.00005 2.07479 R10 2.06789 0.00002 0.00000 0.00008 0.00008 2.06797 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57634 0.00002 0.00000 0.00009 0.00009 3.57643 R13 3.58829 0.00004 0.00000 0.00016 0.00016 3.58844 R14 3.58807 0.00000 0.00000 -0.00001 -0.00001 3.58806 R15 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07171 R16 2.07106 0.00001 0.00000 0.00005 0.00005 2.07111 R17 2.07106 -0.00001 0.00000 -0.00002 -0.00002 2.07104 R18 2.07251 0.00000 0.00000 0.00002 0.00002 2.07252 R19 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07199 R20 2.06938 0.00000 0.00000 -0.00001 -0.00001 2.06937 R21 2.66190 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65814 -0.00001 0.00000 -0.00003 -0.00003 2.65811 R23 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63676 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63880 0.00000 0.00000 -0.00001 -0.00001 2.63878 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07625 -0.00001 0.00000 -0.00003 -0.00003 2.07622 R33 2.07685 -0.00002 0.00000 -0.00008 -0.00008 2.07677 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17048 0.00048 0.00000 0.00213 0.00213 2.17261 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01898 -0.00062 0.00000 -0.00277 -0.00277 2.01621 A4 2.25196 0.00028 0.00000 0.00122 0.00122 2.25318 A5 2.03543 0.00030 0.00000 0.00131 0.00131 2.03674 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88816 -0.00004 0.00000 -0.00019 -0.00019 1.88796 A8 1.90890 0.00021 0.00000 0.00028 0.00028 1.90918 A9 2.03722 -0.00006 0.00000 0.00034 0.00034 2.03756 A10 1.85140 0.00043 0.00000 0.00006 0.00006 1.85146 A11 1.85333 -0.00039 0.00000 -0.00001 -0.00001 1.85332 A12 1.91513 -0.00013 0.00000 -0.00050 -0.00050 1.91463 A13 1.93280 -0.00002 0.00000 -0.00008 -0.00008 1.93272 A14 1.95265 0.00005 0.00000 0.00024 0.00024 1.95289 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87945 -0.00001 0.00000 -0.00005 -0.00005 1.87940 A17 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A18 1.88162 -0.00002 0.00000 -0.00010 -0.00010 1.88152 A19 1.91844 0.00000 0.00000 0.00001 0.00001 1.91845 A20 1.97728 0.00003 0.00000 0.00011 0.00011 1.97739 A21 1.87197 0.00000 0.00000 -0.00002 -0.00002 1.87195 A22 1.90779 -0.00001 0.00000 -0.00003 -0.00003 1.90775 A23 1.92351 0.00000 0.00000 0.00001 0.00001 1.92352 A24 1.86369 -0.00002 0.00000 -0.00008 -0.00008 1.86361 A25 1.94236 0.00001 0.00000 0.00003 0.00003 1.94239 A26 1.91998 0.00003 0.00000 0.00013 0.00013 1.92011 A27 1.96283 -0.00002 0.00000 -0.00007 -0.00007 1.96277 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87374 -0.00001 0.00000 -0.00003 -0.00003 1.87371 A31 1.90999 0.00001 0.00000 0.00003 0.00003 1.91002 A32 1.95941 -0.00001 0.00000 -0.00006 -0.00006 1.95935 A33 1.96194 0.00003 0.00000 0.00014 0.00014 1.96208 A34 1.87429 0.00000 0.00000 -0.00001 -0.00001 1.87429 A35 1.87486 -0.00002 0.00000 -0.00007 -0.00007 1.87479 A36 1.87940 -0.00001 0.00000 -0.00004 -0.00004 1.87936 A37 2.10163 0.00000 0.00000 0.00002 0.00002 2.10166 A38 2.13641 0.00000 0.00000 -0.00002 -0.00002 2.13639 A39 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09033 0.00000 0.00000 -0.00001 -0.00001 2.09032 A54 2.07087 0.00000 0.00000 0.00000 0.00000 2.07086 A55 1.94471 0.00010 0.00000 0.00045 0.00045 1.94516 A56 1.94437 0.00008 0.00000 0.00035 0.00035 1.94472 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88412 -0.00001 0.00000 -0.00006 -0.00006 1.88407 A60 1.88272 0.00000 0.00000 -0.00002 -0.00002 1.88270 D1 3.12030 -0.00034 0.00000 -0.00013 -0.00013 3.12017 D2 -0.02511 0.00034 0.00000 0.00014 0.00014 -0.02497 D3 0.01220 -0.00035 0.00000 -0.00019 -0.00019 0.01200 D4 -3.13321 0.00033 0.00000 0.00008 0.00008 -3.13313 D5 2.15642 -0.00007 0.00000 -0.00032 -0.00032 2.15610 D6 -2.05420 -0.00004 0.00000 -0.00019 -0.00019 -2.05439 D7 0.05010 -0.00006 0.00000 -0.00026 -0.00026 0.04984 D8 -1.01738 -0.00004 0.00000 -0.00020 -0.00020 -1.01757 D9 1.05519 -0.00002 0.00000 -0.00007 -0.00007 1.05512 D10 -3.12369 -0.00003 0.00000 -0.00015 -0.00015 -3.12384 D11 -1.39626 0.00120 0.00000 0.00000 0.00000 -1.39626 D12 2.87775 0.00060 0.00000 -0.00011 -0.00011 2.87764 D13 0.69111 0.00063 0.00000 0.00006 0.00006 0.69117 D14 1.74907 0.00054 0.00000 -0.00027 -0.00027 1.74880 D15 -0.26010 -0.00007 0.00000 -0.00038 -0.00038 -0.26049 D16 -2.44674 -0.00003 0.00000 -0.00021 -0.00021 -2.44695 D17 0.96796 0.00008 0.00000 -0.00019 -0.00019 0.96776 D18 3.06479 0.00009 0.00000 -0.00015 -0.00015 3.06464 D19 -1.11089 0.00010 0.00000 -0.00013 -0.00013 -1.11103 D20 -1.06467 -0.00021 0.00000 -0.00014 -0.00014 -1.06480 D21 1.03217 -0.00020 0.00000 -0.00010 -0.00010 1.03207 D22 3.13967 -0.00020 0.00000 -0.00008 -0.00008 3.13959 D23 -3.05966 0.00007 0.00000 0.00009 0.00009 -3.05957 D24 -0.96282 0.00008 0.00000 0.00012 0.00012 -0.96270 D25 1.14468 0.00009 0.00000 0.00015 0.00015 1.14482 D26 1.04924 0.00012 0.00000 -0.00013 -0.00013 1.04912 D27 -1.09064 0.00011 0.00000 -0.00017 -0.00017 -1.09081 D28 3.14052 0.00012 0.00000 -0.00012 -0.00012 3.14040 D29 -3.12801 -0.00025 0.00000 -0.00017 -0.00017 -3.12818 D30 1.01529 -0.00026 0.00000 -0.00021 -0.00021 1.01508 D31 -1.03673 -0.00025 0.00000 -0.00016 -0.00016 -1.03689 D32 -1.13426 -0.00001 0.00000 -0.00035 -0.00035 -1.13461 D33 3.00904 -0.00002 0.00000 -0.00039 -0.00039 3.00865 D34 0.95702 -0.00001 0.00000 -0.00034 -0.00034 0.95668 D35 -3.07050 -0.00010 0.00000 -0.00046 -0.00046 -3.07096 D36 -0.98601 -0.00010 0.00000 -0.00045 -0.00045 -0.98646 D37 1.10158 -0.00010 0.00000 -0.00044 -0.00044 1.10113 D38 -0.89008 -0.00008 0.00000 -0.00034 -0.00034 -0.89042 D39 1.19441 -0.00007 0.00000 -0.00033 -0.00033 1.19408 D40 -3.00119 -0.00007 0.00000 -0.00032 -0.00032 -3.00151 D41 1.15305 -0.00010 0.00000 -0.00045 -0.00045 1.15261 D42 -3.04564 -0.00010 0.00000 -0.00043 -0.00043 -3.04608 D43 -0.95806 -0.00010 0.00000 -0.00043 -0.00043 -0.95849 D44 -2.92093 0.00006 0.00000 0.00025 0.00025 -2.92068 D45 -0.84158 0.00005 0.00000 0.00022 0.00022 -0.84135 D46 1.28059 0.00005 0.00000 0.00023 0.00023 1.28083 D47 1.21647 0.00004 0.00000 0.00019 0.00019 1.21666 D48 -2.98736 0.00004 0.00000 0.00016 0.00016 -2.98720 D49 -0.86519 0.00004 0.00000 0.00017 0.00017 -0.86502 D50 -0.86409 0.00005 0.00000 0.00024 0.00024 -0.86385 D51 1.21526 0.00005 0.00000 0.00021 0.00021 1.21547 D52 -2.94575 0.00005 0.00000 0.00021 0.00021 -2.94553 D53 1.24899 -0.00004 0.00000 -0.00020 -0.00020 1.24879 D54 -1.88625 -0.00010 0.00000 -0.00043 -0.00043 -1.88668 D55 -2.94616 -0.00004 0.00000 -0.00019 -0.00019 -2.94635 D56 0.20179 -0.00010 0.00000 -0.00042 -0.00042 0.20136 D57 -0.87582 -0.00006 0.00000 -0.00027 -0.00027 -0.87609 D58 2.27212 -0.00011 0.00000 -0.00050 -0.00050 2.27162 D59 -3.13274 -0.00005 0.00000 -0.00020 -0.00020 -3.13295 D60 0.01190 -0.00005 0.00000 -0.00021 -0.00021 0.01168 D61 0.00282 0.00000 0.00000 0.00001 0.00001 0.00284 D62 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D63 3.13476 0.00005 0.00000 0.00021 0.00021 3.13497 D64 -0.01140 0.00005 0.00000 0.00024 0.00024 -0.01116 D65 -0.00068 0.00000 0.00000 -0.00001 -0.00001 -0.00069 D66 3.13634 0.00000 0.00000 0.00002 0.00002 3.13636 D67 -0.00250 0.00000 0.00000 -0.00001 -0.00001 -0.00251 D68 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D69 3.13609 0.00000 0.00000 -0.00001 -0.00001 3.13608 D70 -0.00303 0.00000 0.00000 -0.00001 -0.00001 -0.00304 D71 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D72 -3.14004 0.00000 0.00000 0.00001 0.00001 -3.14002 D73 3.13906 0.00000 0.00000 0.00002 0.00002 3.13907 D74 -0.00092 0.00000 0.00000 0.00002 0.00002 -0.00090 D75 0.00216 0.00000 0.00000 -0.00001 -0.00001 0.00215 D76 -3.13848 0.00000 0.00000 -0.00001 -0.00001 -3.13849 D77 -3.14105 0.00000 0.00000 -0.00001 -0.00001 -3.14106 D78 0.00149 0.00000 0.00000 -0.00001 -0.00001 0.00148 D79 -0.00179 0.00000 0.00000 0.00001 0.00001 -0.00178 D80 -3.13886 0.00000 0.00000 -0.00002 -0.00002 -3.13888 D81 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D82 0.00178 0.00000 0.00000 -0.00002 -0.00002 0.00176 Item Value Threshold Converged? Maximum Force 0.011261 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.029271 0.001800 NO RMS Displacement 0.008488 0.001200 NO Predicted change in Energy=-3.940892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358428 0.690793 0.307012 2 6 0 0.447291 -0.185614 0.954156 3 6 0 1.521908 0.087906 1.993544 4 1 0 2.433101 0.419916 1.467284 5 6 0 1.896151 -1.234774 2.706307 6 1 0 2.201148 -1.996624 1.976911 7 1 0 2.722714 -1.099086 3.410523 8 1 0 1.044275 -1.643966 3.263731 9 14 0 1.134482 1.444604 3.304292 10 6 0 -0.407824 0.965955 4.291201 11 1 0 -0.690720 1.756638 4.995950 12 1 0 -1.252585 0.804236 3.611930 13 1 0 -0.268028 0.042542 4.864670 14 6 0 0.886517 3.169247 2.549291 15 1 0 0.896210 3.921723 3.347106 16 1 0 1.682231 3.431366 1.841950 17 1 0 -0.069574 3.261389 2.023395 18 6 0 2.639780 1.561599 4.455608 19 6 0 3.845626 2.127581 3.997596 20 6 0 4.970453 2.217139 4.818352 21 6 0 4.916560 1.741598 6.130162 22 6 0 3.733792 1.178882 6.610699 23 6 0 2.613507 1.091152 5.780954 24 1 0 1.702524 0.650723 6.179606 25 1 0 3.682108 0.808720 7.631786 26 1 0 5.790378 1.810943 6.773114 27 1 0 5.887461 2.659323 4.436407 28 1 0 3.912885 2.510622 2.980587 29 6 0 -1.377252 0.304904 -0.730410 30 1 0 -2.381984 0.655094 -0.456554 31 1 0 -1.146300 0.754131 -1.706426 32 1 0 -1.422852 -0.781715 -0.862766 33 1 0 -0.270586 1.758542 0.504145 34 1 0 0.318907 -1.244861 0.709299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596830 1.519850 0.000000 4 H 3.035167 2.138553 1.103383 0.000000 5 C 3.814125 2.503990 1.548409 2.135765 0.000000 6 H 4.069668 2.720625 2.192466 2.480562 1.097933 7 H 4.725344 3.470695 2.204249 2.483429 1.094321 8 H 4.020057 2.795947 2.200201 3.068496 1.097202 9 Si 3.432302 2.941595 1.925822 2.472044 2.848999 10 C 3.993985 3.632245 3.126350 4.042712 3.558567 11 H 4.820019 4.626392 4.085931 4.898630 4.569783 12 H 3.425620 3.306531 3.290914 4.281530 3.859048 13 H 4.604416 3.981941 3.383680 4.356690 3.312663 14 C 3.566573 3.740651 3.194877 3.334889 4.520997 15 H 4.610336 4.774720 4.113610 4.261270 5.291500 16 H 3.745807 3.923748 3.350733 3.126182 4.750341 17 H 3.104412 3.645853 3.550310 3.827090 4.954384 18 C 5.192148 4.485524 3.079475 3.205657 3.381234 19 C 5.775711 5.114888 3.684585 3.363604 4.095524 20 C 7.146950 6.415935 4.940206 4.571414 5.082103 21 C 7.927091 7.104896 5.600890 5.445810 5.450179 22 C 7.531332 6.682770 5.234575 5.359342 4.944385 23 C 6.241533 5.442482 4.067256 4.369309 3.921478 24 H 6.223865 5.438787 4.227588 4.774202 3.956817 25 H 8.366132 7.486220 6.080774 6.301768 5.623688 26 H 8.992943 8.148319 6.635735 6.431027 6.401588 27 H 7.741973 7.057988 5.624751 5.075751 5.838476 28 H 5.357602 4.835954 3.544091 2.975046 4.262680 29 C 1.504379 2.531270 3.983986 4.400213 4.989669 30 H 2.163120 3.271343 4.643819 5.190520 5.646036 31 H 2.163027 3.240578 4.610094 4.795440 5.717032 32 H 2.160939 2.674691 4.193609 4.662769 4.894825 33 H 1.089342 2.120754 2.867468 3.166936 4.301651 34 H 2.089825 1.094734 2.207434 2.795682 2.544767 6 7 8 9 10 6 H 0.000000 7 H 1.769986 0.000000 8 H 1.765964 1.770762 0.000000 9 Si 3.839501 3.000688 3.090153 0.000000 10 C 4.575975 3.852305 3.158476 1.892565 0.000000 11 H 5.618227 4.724433 4.192242 2.508074 1.096303 12 H 4.737761 4.412052 3.374981 2.490542 1.095986 13 H 4.312097 3.516020 2.670103 2.523409 1.095947 14 C 5.361166 4.725675 4.868504 1.898922 3.092583 15 H 6.213464 5.343095 5.568282 2.488920 3.365767 16 H 5.454408 4.905917 5.309185 2.526994 4.055295 17 H 5.727568 5.360479 5.180887 2.528073 3.244438 18 C 4.358588 2.859777 3.773838 1.898720 3.109616 19 C 4.878171 3.466550 4.755070 2.880526 4.418983 20 C 5.787801 4.246370 5.721875 4.195695 5.547000 21 C 6.212670 4.503208 5.888384 4.730525 5.686164 22 C 5.822786 4.056174 5.138498 4.214184 4.751672 23 C 4.916823 3.229244 4.034820 2.906252 3.370976 24 H 4.991966 3.430808 3.768450 3.036503 2.849388 25 H 6.483889 4.730669 5.661602 5.061814 5.283159 26 H 7.098149 5.402394 6.839420 5.817586 6.729904 27 H 6.427743 5.019333 6.584066 5.034684 6.520674 28 H 4.924701 3.825094 5.056648 2.993443 4.772026 29 C 5.042972 5.994017 5.061131 4.887386 5.156875 30 H 5.827388 6.639982 5.555667 5.208917 5.151226 31 H 5.686741 6.677338 5.937335 5.548514 6.046631 32 H 4.761632 5.962167 4.884482 5.372227 5.536064 33 H 4.730727 5.056967 4.573973 3.148586 3.871540 34 H 2.390569 3.618860 2.685250 3.825229 4.271518 11 12 13 14 15 11 H 0.000000 12 H 1.771517 0.000000 13 H 1.770319 1.766037 0.000000 14 C 3.235627 3.361285 4.058354 0.000000 15 H 3.150338 3.795547 4.325101 1.096733 0.000000 16 H 4.287578 4.318309 4.942113 1.096448 1.767420 17 H 3.389127 3.156035 4.298046 1.095065 1.766633 18 C 3.379681 4.054121 3.306088 3.048362 3.136718 19 C 4.659694 5.281263 4.692692 3.455283 3.512995 20 C 5.682647 6.494455 5.672098 4.767985 4.655065 21 C 5.720862 6.728929 5.600734 5.576923 5.353650 22 C 4.745263 5.830688 4.511591 5.344489 5.121141 23 C 3.460784 4.442258 3.200376 4.212437 4.109119 24 H 2.889932 3.917805 2.445816 4.493108 4.401436 25 H 5.193054 6.364783 4.883395 6.262522 5.984188 26 H 6.720558 7.785234 6.593458 6.613133 6.336072 27 H 6.663363 7.423030 6.702314 5.369420 5.262397 28 H 5.081669 5.476534 5.207804 3.127092 3.350503 29 C 5.947273 4.372733 5.710003 4.907703 5.905603 30 H 5.814084 4.224967 5.758424 5.102859 5.990430 31 H 6.792232 5.319654 6.667609 5.298703 6.304258 32 H 6.426803 4.750488 5.900554 5.708364 6.724834 33 H 4.511411 3.396079 4.686026 2.740730 3.758084 34 H 5.329514 3.885055 4.389648 4.815818 5.829656 16 17 18 19 20 16 H 0.000000 17 H 1.769361 0.000000 18 C 3.353228 4.018152 0.000000 19 C 3.320684 4.528993 1.408607 0.000000 20 C 4.598447 5.856971 2.448132 1.395312 0.000000 21 C 5.630716 6.636026 2.832006 2.417379 1.396384 22 C 5.658936 6.312352 2.446988 2.782237 2.412429 23 C 4.675429 5.101775 1.406611 2.402638 2.783818 24 H 5.152441 5.218237 2.163404 3.396346 3.871180 25 H 6.663332 7.179468 3.426571 3.869557 3.399836 26 H 6.619594 7.681319 3.919091 3.403795 2.158325 27 H 5.001122 6.455338 3.428236 2.155086 1.087343 28 H 2.668348 4.164115 2.167286 1.088830 2.140552 29 C 5.074666 4.246677 6.679118 7.276994 8.645158 30 H 5.432187 4.276700 7.083022 7.796845 9.182752 31 H 5.268695 4.621389 7.277160 7.703346 9.062438 32 H 5.891272 5.148589 7.090923 7.735889 9.063254 33 H 2.898544 2.146410 4.911525 5.411431 6.803762 34 H 5.000865 4.709995 5.224701 5.884217 7.106802 21 22 23 24 25 21 C 0.000000 22 C 1.395172 0.000000 23 C 2.418487 1.396857 0.000000 24 H 3.394478 2.142625 1.087563 0.000000 25 H 2.156156 1.087341 2.155749 2.460192 0.000000 26 H 1.087085 2.157644 3.405141 4.290561 2.487282 27 H 2.157238 3.399639 3.871142 4.958520 4.301019 28 H 3.393904 3.870829 3.397843 4.310296 4.958164 29 C 9.420383 8.987685 7.677383 7.573172 9.786587 30 H 9.891110 9.360723 8.003224 7.792422 10.110295 31 H 9.957182 9.652475 8.385141 8.385463 10.512788 32 H 9.770173 9.289111 7.996177 7.836763 10.037306 33 H 7.652375 7.325370 6.050465 6.109934 8.205439 34 H 7.709936 7.236193 6.036873 5.952470 7.965498 26 27 28 29 30 26 H 0.000000 27 H 2.487845 0.000000 28 H 4.289265 2.457738 0.000000 29 C 10.485512 9.220377 6.828048 0.000000 30 H 10.972310 9.815382 7.408259 1.098688 0.000000 31 H 11.006223 9.530894 7.116790 1.098977 1.760370 32 H 10.819391 9.662435 7.353974 1.095600 1.774644 33 H 8.719978 7.361769 4.919331 2.204971 2.568762 34 H 8.720367 7.755178 5.672661 2.711363 3.501978 31 32 33 34 31 H 0.000000 32 H 1.773998 0.000000 33 H 2.581150 3.106295 0.000000 34 H 3.461000 2.391571 3.067575 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2618378 0.3021401 0.2980334 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5362951078 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000815 0.000230 0.000744 Rot= 1.000000 -0.000055 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936940084 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011302796 -0.011126749 0.007088988 2 6 -0.012120860 0.011433193 -0.006300106 3 6 0.000638638 -0.001507032 -0.001291139 4 1 -0.000499421 0.001552321 0.000054296 5 6 -0.000103729 -0.000052568 -0.000096242 6 1 -0.000003462 -0.000024596 -0.000009852 7 1 -0.000000367 0.000051257 -0.000055397 8 1 0.000022136 0.000024631 0.000002361 9 14 -0.000185671 0.000165572 -0.000032369 10 6 -0.000036249 -0.000039288 -0.000072439 11 1 0.000093517 -0.000059673 0.000106283 12 1 0.000002986 0.000128153 -0.000002613 13 1 -0.000045262 -0.000083058 -0.000098314 14 6 0.000005104 -0.000038408 -0.000041069 15 1 0.000072479 -0.000004583 -0.000004557 16 1 -0.000034104 -0.000024929 -0.000051781 17 1 -0.000035523 -0.000016910 0.000047946 18 6 0.000012626 -0.000132733 -0.000008840 19 6 0.000016515 -0.000033021 -0.000014556 20 6 -0.000004232 0.000020840 0.000005067 21 6 0.000004033 -0.000000334 0.000002503 22 6 -0.000007716 0.000012048 0.000011305 23 6 -0.000063958 0.000156404 0.000066339 24 1 0.000009470 -0.000034469 -0.000012534 25 1 -0.000001193 -0.000004213 -0.000000197 26 1 -0.000003946 0.000006196 0.000004043 27 1 -0.000000014 -0.000003794 0.000000887 28 1 0.000006014 -0.000017908 -0.000006590 29 6 0.000810717 -0.000568245 0.000738104 30 1 0.000024530 -0.000003942 0.000132234 31 1 0.000073924 0.000078519 0.000016802 32 1 -0.000014973 0.000001750 -0.000085237 33 1 0.000466151 -0.000577941 0.000298825 34 1 -0.000400955 0.000723508 -0.000392151 ------------------------------------------------------------------- Cartesian Forces: Max 0.012120860 RMS 0.002484101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019331627 RMS 0.001477041 Search for a local minimum. Step number 76 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846314 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01933 0.00000 -0.05000 -0.05000 2.51061 R2 2.84287 -0.00103 0.00000 -0.00267 -0.00267 2.84020 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87210 -0.00111 0.00000 -0.00288 -0.00288 2.86922 R5 2.06875 -0.00056 0.00000 -0.00146 -0.00146 2.06729 R6 2.08509 0.00003 0.00000 0.00007 0.00007 2.08516 R7 2.92607 -0.00009 0.00000 -0.00023 -0.00023 2.92584 R8 3.63928 -0.00004 0.00000 -0.00011 -0.00011 3.63917 R9 2.07479 0.00002 0.00000 0.00006 0.00006 2.07485 R10 2.06797 -0.00003 0.00000 -0.00008 -0.00008 2.06789 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57643 -0.00004 0.00000 -0.00009 -0.00009 3.57634 R13 3.58844 -0.00006 0.00000 -0.00015 -0.00015 3.58830 R14 3.58806 0.00000 0.00000 0.00001 0.00001 3.58807 R15 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R16 2.07111 -0.00002 0.00000 -0.00005 -0.00005 2.07106 R17 2.07104 0.00001 0.00000 0.00003 0.00003 2.07107 R18 2.07252 -0.00001 0.00000 -0.00002 -0.00002 2.07251 R19 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 R20 2.06937 0.00001 0.00000 0.00002 0.00002 2.06939 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65811 0.00001 0.00000 0.00003 0.00003 2.65813 R23 2.63676 0.00000 0.00000 0.00000 0.00000 2.63676 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63878 0.00000 0.00000 0.00001 0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63652 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00001 0.00000 0.00001 0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07622 0.00001 0.00000 0.00003 0.00003 2.07625 R33 2.07677 0.00003 0.00000 0.00008 0.00008 2.07684 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17261 -0.00082 0.00000 -0.00212 -0.00212 2.17049 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01621 0.00107 0.00000 0.00277 0.00277 2.01897 A4 2.25318 -0.00047 0.00000 -0.00123 -0.00123 2.25195 A5 2.03674 -0.00050 0.00000 -0.00130 -0.00130 2.03544 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88796 0.00007 0.00000 0.00015 0.00015 1.88812 A8 1.90918 0.00006 0.00000 -0.00024 -0.00024 1.90894 A9 2.03756 -0.00026 0.00000 -0.00034 -0.00034 2.03722 A10 1.85146 0.00042 0.00000 0.00001 0.00001 1.85146 A11 1.85332 -0.00043 0.00000 -0.00011 -0.00011 1.85321 A12 1.91463 0.00020 0.00000 0.00056 0.00056 1.91519 A13 1.93272 0.00003 0.00000 0.00009 0.00009 1.93280 A14 1.95289 -0.00009 0.00000 -0.00024 -0.00024 1.95265 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87940 0.00002 0.00000 0.00006 0.00006 1.87946 A17 1.86963 0.00000 0.00000 -0.00001 -0.00001 1.86963 A18 1.88152 0.00004 0.00000 0.00010 0.00010 1.88162 A19 1.91845 0.00002 0.00000 0.00005 0.00005 1.91850 A20 1.97739 -0.00007 0.00000 -0.00017 -0.00017 1.97722 A21 1.87195 0.00001 0.00000 0.00004 0.00004 1.87198 A22 1.90775 0.00003 0.00000 0.00008 0.00008 1.90783 A23 1.92352 -0.00002 0.00000 -0.00005 -0.00005 1.92347 A24 1.86361 0.00002 0.00000 0.00005 0.00005 1.86367 A25 1.94239 -0.00001 0.00000 -0.00002 -0.00002 1.94238 A26 1.92011 -0.00004 0.00000 -0.00011 -0.00011 1.92000 A27 1.96277 0.00001 0.00000 0.00003 0.00003 1.96279 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87371 0.00001 0.00000 0.00004 0.00004 1.87374 A31 1.91002 0.00000 0.00000 0.00000 0.00000 1.91001 A32 1.95935 0.00001 0.00000 0.00002 0.00002 1.95937 A33 1.96208 -0.00005 0.00000 -0.00012 -0.00012 1.96195 A34 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A35 1.87479 0.00003 0.00000 0.00008 0.00008 1.87487 A36 1.87936 0.00001 0.00000 0.00004 0.00004 1.87939 A37 2.10166 0.00000 0.00000 -0.00001 -0.00001 2.10165 A38 2.13639 0.00000 0.00000 0.00000 0.00000 2.13639 A39 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A54 2.07086 0.00000 0.00000 0.00001 0.00001 2.07087 A55 1.94516 -0.00017 0.00000 -0.00044 -0.00044 1.94471 A56 1.94472 -0.00014 0.00000 -0.00035 -0.00035 1.94437 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88407 0.00002 0.00000 0.00005 0.00005 1.88412 A60 1.88270 0.00001 0.00000 0.00002 0.00002 1.88273 D1 3.12017 -0.00031 0.00000 0.00001 0.00001 3.12018 D2 -0.02497 0.00032 0.00000 0.00004 0.00004 -0.02492 D3 0.01200 -0.00032 0.00000 -0.00004 -0.00004 0.01197 D4 -3.13313 0.00031 0.00000 0.00000 0.00000 -3.13313 D5 2.15610 -0.00002 0.00000 -0.00005 -0.00005 2.15605 D6 -2.05439 -0.00007 0.00000 -0.00018 -0.00018 -2.05456 D7 0.04984 -0.00004 0.00000 -0.00010 -0.00010 0.04974 D8 -1.01757 -0.00002 0.00000 -0.00006 -0.00006 -1.01764 D9 1.05512 -0.00007 0.00000 -0.00019 -0.00019 1.05493 D10 -3.12384 -0.00004 0.00000 -0.00011 -0.00011 -3.12395 D11 -1.39626 0.00120 0.00000 0.00000 0.00000 -1.39626 D12 2.87764 0.00063 0.00000 0.00003 0.00003 2.87767 D13 0.69117 0.00052 0.00000 -0.00025 -0.00025 0.69092 D14 1.74880 0.00058 0.00000 -0.00003 -0.00003 1.74877 D15 -0.26049 0.00002 0.00000 0.00000 0.00000 -0.26048 D16 -2.44695 -0.00009 0.00000 -0.00028 -0.00028 -2.44723 D17 0.96776 0.00016 0.00000 0.00008 0.00008 0.96785 D18 3.06464 0.00015 0.00000 0.00006 0.00006 3.06469 D19 -1.11103 0.00014 0.00000 0.00003 0.00003 -1.11100 D20 -1.06480 -0.00017 0.00000 0.00002 0.00002 -1.06478 D21 1.03207 -0.00018 0.00000 -0.00001 -0.00001 1.03206 D22 3.13959 -0.00020 0.00000 -0.00004 -0.00004 3.13955 D23 -3.05957 0.00001 0.00000 -0.00012 -0.00012 -3.05969 D24 -0.96270 0.00000 0.00000 -0.00015 -0.00015 -0.96285 D25 1.14482 -0.00002 0.00000 -0.00018 -0.00018 1.14464 D26 1.04912 0.00012 0.00000 -0.00009 -0.00009 1.04903 D27 -1.09081 0.00011 0.00000 -0.00011 -0.00011 -1.09092 D28 3.14040 0.00011 0.00000 -0.00010 -0.00010 3.14030 D29 -3.12818 -0.00029 0.00000 -0.00019 -0.00019 -3.12836 D30 1.01508 -0.00030 0.00000 -0.00021 -0.00021 1.01487 D31 -1.03689 -0.00029 0.00000 -0.00020 -0.00020 -1.03709 D32 -1.13461 0.00008 0.00000 0.00003 0.00003 -1.13457 D33 3.00865 0.00007 0.00000 0.00001 0.00001 3.00866 D34 0.95668 0.00007 0.00000 0.00002 0.00002 0.95670 D35 -3.07096 -0.00007 0.00000 -0.00018 -0.00018 -3.07113 D36 -0.98646 -0.00006 0.00000 -0.00016 -0.00016 -0.98662 D37 1.10113 -0.00007 0.00000 -0.00017 -0.00017 1.10096 D38 -0.89042 -0.00012 0.00000 -0.00030 -0.00030 -0.89072 D39 1.19408 -0.00011 0.00000 -0.00029 -0.00029 1.19379 D40 -3.00151 -0.00012 0.00000 -0.00030 -0.00030 -3.00181 D41 1.15261 -0.00008 0.00000 -0.00022 -0.00022 1.15239 D42 -3.04608 -0.00008 0.00000 -0.00021 -0.00021 -3.04628 D43 -0.95849 -0.00008 0.00000 -0.00022 -0.00022 -0.95871 D44 -2.92068 0.00004 0.00000 0.00012 0.00012 -2.92056 D45 -0.84135 0.00005 0.00000 0.00013 0.00013 -0.84122 D46 1.28083 0.00004 0.00000 0.00010 0.00010 1.28093 D47 1.21666 0.00004 0.00000 0.00011 0.00011 1.21677 D48 -2.98720 0.00005 0.00000 0.00012 0.00012 -2.98708 D49 -0.86502 0.00004 0.00000 0.00009 0.00009 -0.86493 D50 -0.86385 0.00004 0.00000 0.00010 0.00010 -0.86375 D51 1.21547 0.00004 0.00000 0.00011 0.00011 1.21558 D52 -2.94553 0.00003 0.00000 0.00008 0.00008 -2.94545 D53 1.24879 -0.00008 0.00000 -0.00021 -0.00021 1.24859 D54 -1.88668 -0.00013 0.00000 -0.00033 -0.00033 -1.88701 D55 -2.94635 -0.00006 0.00000 -0.00015 -0.00015 -2.94650 D56 0.20136 -0.00011 0.00000 -0.00028 -0.00028 0.20109 D57 -0.87609 -0.00002 0.00000 -0.00005 -0.00005 -0.87614 D58 2.27162 -0.00007 0.00000 -0.00018 -0.00018 2.27144 D59 -3.13295 -0.00004 0.00000 -0.00012 -0.00012 -3.13306 D60 0.01168 -0.00005 0.00000 -0.00012 -0.00012 0.01157 D61 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 D62 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13497 0.00005 0.00000 0.00012 0.00012 3.13509 D64 -0.01116 0.00005 0.00000 0.00013 0.00013 -0.01103 D65 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D66 3.13636 0.00000 0.00000 0.00001 0.00001 3.13637 D67 -0.00251 0.00000 0.00000 -0.00001 -0.00001 -0.00252 D68 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D69 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D70 -0.00304 0.00000 0.00000 -0.00001 -0.00001 -0.00305 D71 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D72 -3.14002 0.00000 0.00000 0.00001 0.00001 -3.14001 D73 3.13907 0.00000 0.00000 0.00001 0.00001 3.13908 D74 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D75 0.00215 0.00000 0.00000 -0.00001 -0.00001 0.00215 D76 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13850 D77 -3.14106 0.00000 0.00000 -0.00001 -0.00001 -3.14107 D78 0.00148 0.00000 0.00000 -0.00001 -0.00001 0.00147 D79 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D80 -3.13888 0.00000 0.00000 -0.00001 -0.00001 -3.13889 D81 3.13886 0.00000 0.00000 0.00000 0.00000 3.13887 D82 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 Item Value Threshold Converged? Maximum Force 0.019332 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.029493 0.001800 NO RMS Displacement 0.008458 0.001200 NO Predicted change in Energy=-1.581502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345878 0.682846 0.319827 2 6 0 0.443345 -0.179113 0.951662 3 6 0 1.517801 0.091916 1.989642 4 1 0 2.428926 0.424192 1.463354 5 6 0 1.891512 -1.232151 2.699837 6 1 0 2.195540 -1.993041 1.968992 7 1 0 2.718605 -1.098015 3.403665 8 1 0 1.039740 -1.641669 3.257120 9 14 0 1.131745 1.447229 3.302141 10 6 0 -0.410437 0.968455 4.289088 11 1 0 -0.692402 1.758431 4.995008 12 1 0 -1.255533 0.808295 3.609910 13 1 0 -0.271111 0.044168 4.861289 14 6 0 0.884686 3.172756 2.549060 15 1 0 0.895264 3.924391 3.347643 16 1 0 1.680262 3.435057 1.841621 17 1 0 -0.071601 3.265988 2.023694 18 6 0 2.637519 1.561909 4.453075 19 6 0 3.843639 2.127475 3.995234 20 6 0 4.968772 2.215472 4.815743 21 6 0 4.914925 1.738746 6.127132 22 6 0 3.731894 1.176408 6.607499 23 6 0 2.611296 1.090239 5.778002 24 1 0 1.700122 0.650070 6.176504 25 1 0 3.680254 0.805327 7.628255 26 1 0 5.788980 1.806881 6.769892 27 1 0 5.885982 2.657361 4.433940 28 1 0 3.910870 2.511419 2.978561 29 6 0 -1.364375 0.298204 -0.716334 30 1 0 -2.368787 0.648290 -0.441117 31 1 0 -1.133808 0.748617 -1.691941 32 1 0 -1.410289 -0.788255 -0.850000 33 1 0 -0.255837 1.749228 0.519752 34 1 0 0.312253 -1.236497 0.703661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571143 1.518326 0.000000 4 H 3.012323 2.137367 1.103420 0.000000 5 C 3.786499 2.502438 1.548287 2.135692 0.000000 6 H 4.042143 2.719464 2.192442 2.480556 1.097962 7 H 4.698146 3.468935 2.203935 2.483111 1.094280 8 H 3.993869 2.794618 2.200082 3.068423 1.097171 9 Si 3.414944 2.940005 1.925764 2.471927 2.849402 10 C 3.980046 3.631014 3.126320 4.042645 3.559123 11 H 4.809811 4.625218 4.085890 4.898517 4.570340 12 H 3.415824 3.305668 3.290874 4.281411 3.859475 13 H 4.586761 3.980638 3.383614 4.356671 3.313277 14 C 3.561378 3.739182 3.194583 3.334372 4.521022 15 H 4.606052 4.773227 4.113342 4.260757 5.291700 16 H 3.741091 3.922271 3.350357 3.125522 4.750157 17 H 3.106608 3.644604 3.549943 3.826542 4.954214 18 C 5.172731 4.483910 3.079473 3.205674 3.381885 19 C 5.757397 5.113284 3.684484 3.363481 4.095844 20 C 7.127952 6.414409 4.940196 4.571435 5.082587 21 C 7.906691 7.103429 5.601012 5.446015 5.451019 22 C 7.510436 6.681353 5.234782 5.359644 4.945501 23 C 6.221135 5.441032 4.067439 4.369562 3.922587 24 H 6.203858 5.437463 4.227836 4.774512 3.958106 25 H 8.344930 7.484891 6.081046 6.302150 5.624964 26 H 8.972361 8.146888 6.635877 6.431263 6.402446 27 H 7.724034 7.056496 5.624687 5.075693 5.838767 28 H 5.341577 4.834358 3.543831 2.974648 4.262606 29 C 1.502969 2.505573 3.958762 4.376762 4.961150 30 H 2.161572 3.245384 4.617760 5.166748 5.617099 31 H 2.161567 3.215079 4.584358 4.770137 5.688912 32 H 2.160002 2.655749 4.172767 4.643405 4.868294 33 H 1.088691 2.096163 2.837790 3.139117 4.272295 34 H 2.065028 1.093961 2.207209 2.795591 2.545349 6 7 8 9 10 6 H 0.000000 7 H 1.770016 0.000000 8 H 1.765959 1.770769 0.000000 9 Si 3.839844 3.001116 3.090596 0.000000 10 C 4.576507 3.852944 3.159227 1.892515 0.000000 11 H 5.618766 4.725106 4.193000 2.508019 1.096308 12 H 4.738144 4.412520 3.375657 2.490393 1.095957 13 H 4.312768 3.516767 2.670905 2.523396 1.095962 14 C 5.360996 4.725791 4.868683 1.898845 3.092569 15 H 6.213485 5.343433 5.568670 2.488840 3.365818 16 H 5.453988 4.905801 5.309148 2.526945 4.055274 17 H 5.727155 5.360419 5.180879 2.527914 3.244299 18 C 4.359322 2.860600 3.774403 1.898725 3.109520 19 C 4.878580 3.466907 4.755324 2.880535 4.418918 20 C 5.788470 4.246930 5.722249 4.195708 5.546918 21 C 6.213809 4.504255 5.889078 4.730540 5.686057 22 C 5.824220 4.057624 5.139484 4.214204 4.751545 23 C 4.918133 3.230704 4.035835 2.906270 3.370841 24 H 4.993460 3.432455 3.769745 3.036524 2.849240 25 H 6.485561 4.732297 5.662767 5.061838 5.283029 26 H 7.099356 5.403435 6.840128 5.817601 6.729793 27 H 6.428185 5.019620 6.584271 5.034695 6.520603 28 H 4.924607 3.824948 5.056592 2.993450 4.771993 29 C 5.013360 5.966116 5.033012 4.868163 5.139404 30 H 5.798133 6.611618 5.526203 5.186907 5.129569 31 H 5.657180 6.649537 5.910244 5.528258 6.028623 32 H 4.732888 5.936109 4.857920 5.357201 5.522315 33 H 4.702566 5.027032 4.546414 3.123824 3.852454 34 H 2.391693 3.619355 2.685806 3.824402 4.270758 11 12 13 14 15 11 H 0.000000 12 H 1.771546 0.000000 13 H 1.770330 1.766049 0.000000 14 C 3.235767 3.361044 4.058366 0.000000 15 H 3.150536 3.795361 4.325238 1.096723 0.000000 16 H 4.287711 4.318057 4.942103 1.096455 1.767420 17 H 3.389222 3.155634 4.297892 1.095073 1.766681 18 C 3.379450 4.053976 3.306101 3.048365 3.136678 19 C 4.659550 5.281124 4.692695 3.455348 3.513003 20 C 5.682421 6.494317 5.672125 4.768019 4.655017 21 C 5.720508 6.728797 5.600797 5.576900 5.353530 22 C 4.744816 5.830565 4.511681 5.344430 5.120990 23 C 3.460344 4.442127 3.200453 4.212378 4.108994 24 H 2.889388 3.917696 2.445949 4.493020 4.401298 25 H 5.192544 6.364676 4.883518 6.262439 5.984009 26 H 6.720184 7.785103 6.593529 6.613103 6.335936 27 H 6.663182 7.422891 6.702327 5.369484 5.262382 28 H 5.081650 5.476400 5.207779 3.127240 3.350610 29 C 5.933232 4.357571 5.689432 4.897358 5.896703 30 H 5.796045 4.204254 5.734171 5.089123 5.978425 31 H 6.777157 5.303583 6.647204 5.285532 6.292859 32 H 6.416004 4.739591 5.882983 5.701766 6.718989 33 H 4.496509 3.381393 4.664377 2.728610 3.748778 34 H 5.328657 3.883994 4.389338 4.814010 5.827976 16 17 18 19 20 16 H 0.000000 17 H 1.769395 0.000000 18 C 3.353314 4.018098 0.000000 19 C 3.320846 4.529049 1.408619 0.000000 20 C 4.598596 5.857002 2.448144 1.395315 0.000000 21 C 5.630819 6.635971 2.832017 2.417386 1.396391 22 C 5.659000 6.312225 2.447000 2.782255 2.412448 23 C 4.675478 5.101632 1.406624 2.402663 2.783843 24 H 5.152452 5.218032 2.163416 3.396370 3.871204 25 H 6.663376 7.179301 3.426584 3.869575 3.399854 26 H 6.619696 7.681262 3.919101 3.403801 2.158329 27 H 5.001300 6.455424 3.428249 2.155088 1.087343 28 H 2.668586 4.164279 2.167299 1.088833 2.140556 29 C 5.064858 4.241080 6.658445 7.257307 8.624879 30 H 5.419572 4.266697 7.060519 7.775824 9.161354 31 H 5.255664 4.612091 7.255727 7.682459 9.041189 32 H 5.884955 5.146562 7.073234 7.718908 9.045189 33 H 2.887531 2.143909 4.886474 5.387740 6.780078 34 H 4.998982 4.707675 5.224562 5.883999 7.106932 21 22 23 24 25 21 C 0.000000 22 C 1.395184 0.000000 23 C 2.418503 1.396864 0.000000 24 H 3.394498 2.142636 1.087562 0.000000 25 H 2.156166 1.087341 2.155755 2.460205 0.000000 26 H 1.087085 2.157654 3.405157 4.290581 2.487293 27 H 2.157244 3.399658 3.871167 4.958545 4.301036 28 H 3.393914 3.870850 3.397869 4.310321 4.958184 29 C 9.398819 8.965586 7.655696 7.551567 9.764098 30 H 9.868306 9.337035 7.979599 7.768458 10.086145 31 H 9.935061 9.630097 8.363167 8.363809 10.490208 32 H 9.750613 9.269102 7.976986 7.817621 10.016683 33 H 7.627556 7.300054 6.025273 6.085455 8.180133 34 H 7.710428 7.236806 6.037238 5.952926 7.966334 26 27 28 29 30 26 H 0.000000 27 H 2.487850 0.000000 28 H 4.289272 2.457741 0.000000 29 C 10.463755 9.201011 6.810197 0.000000 30 H 10.949436 9.795088 7.389151 1.098703 0.000000 31 H 10.983967 9.510371 7.097171 1.099019 1.760625 32 H 10.799397 9.645095 7.338969 1.095614 1.774702 33 H 8.695251 7.339449 4.897768 2.205047 2.569026 34 H 8.721001 7.755228 5.672045 2.680070 3.471443 31 32 33 34 31 H 0.000000 32 H 1.774059 0.000000 33 H 2.581403 3.106091 0.000000 34 H 3.430842 2.362612 3.044848 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2626528 0.3030892 0.2989907 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6269237474 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000330 -0.000729 Rot= 1.000000 0.000064 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937164789 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004833324 0.006734219 -0.005973577 2 6 0.004032764 -0.006556444 0.006743390 3 6 0.001682598 -0.001929779 -0.000397734 4 1 -0.000511498 0.001484329 0.000079220 5 6 0.000123099 0.000063991 0.000072038 6 1 -0.000023083 0.000006437 0.000000020 7 1 0.000019511 -0.000033737 0.000010325 8 1 -0.000001248 0.000000226 0.000019102 9 14 0.000032310 0.000017163 0.000026982 10 6 -0.000027125 -0.000023678 -0.000054646 11 1 0.000072939 -0.000065707 0.000096745 12 1 -0.000056055 0.000129402 0.000019019 13 1 -0.000042588 -0.000074853 -0.000117802 14 6 -0.000020122 0.000006766 -0.000007945 15 1 0.000066776 0.000013847 -0.000007286 16 1 -0.000039958 -0.000031472 -0.000049352 17 1 -0.000026621 0.000042496 0.000060421 18 6 0.000005999 -0.000112776 0.000006623 19 6 0.000007304 -0.000033414 -0.000005946 20 6 -0.000008993 0.000015862 0.000009348 21 6 -0.000004543 -0.000002928 0.000000818 22 6 -0.000004471 0.000013564 0.000002583 23 6 -0.000053759 0.000164338 0.000052773 24 1 0.000009276 -0.000034224 -0.000011794 25 1 -0.000000628 -0.000004431 0.000000011 26 1 -0.000003959 0.000005991 0.000004500 27 1 0.000000465 -0.000003837 0.000001103 28 1 0.000005988 -0.000019270 -0.000004643 29 6 -0.000491455 0.000329420 -0.000408753 30 1 -0.000024707 -0.000059888 -0.000044731 31 1 -0.000079428 0.000015863 0.000006412 32 1 0.000062974 0.000004991 -0.000005026 33 1 -0.000218148 0.000344801 -0.000226003 34 1 0.000349710 -0.000407270 0.000103805 ------------------------------------------------------------------- Cartesian Forces: Max 0.006743390 RMS 0.001466997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011259395 RMS 0.000868630 Search for a local minimum. Step number 77 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847952 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01126 0.00000 0.05000 0.05000 2.56061 R2 2.84020 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86922 0.00065 0.00000 0.00288 0.00288 2.87210 R5 2.06729 0.00033 0.00000 0.00146 0.00146 2.06875 R6 2.08516 -0.00001 0.00000 -0.00007 -0.00007 2.08510 R7 2.92584 0.00005 0.00000 0.00021 0.00021 2.92605 R8 3.63917 0.00003 0.00000 0.00011 0.00011 3.63928 R9 2.07485 -0.00001 0.00000 -0.00005 -0.00005 2.07479 R10 2.06789 0.00002 0.00000 0.00008 0.00008 2.06796 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57634 0.00002 0.00000 0.00009 0.00009 3.57642 R13 3.58830 0.00004 0.00000 0.00016 0.00016 3.58845 R14 3.58807 0.00000 0.00000 -0.00001 -0.00001 3.58806 R15 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07171 R16 2.07106 0.00001 0.00000 0.00005 0.00005 2.07111 R17 2.07107 -0.00001 0.00000 -0.00002 -0.00002 2.07104 R18 2.07251 0.00000 0.00000 0.00002 0.00002 2.07252 R19 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07199 R20 2.06939 0.00000 0.00000 -0.00001 -0.00001 2.06938 R21 2.66191 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65813 -0.00001 0.00000 -0.00003 -0.00003 2.65811 R23 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63676 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63880 0.00000 0.00000 -0.00001 -0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63652 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07625 -0.00001 0.00000 -0.00003 -0.00003 2.07622 R33 2.07684 -0.00002 0.00000 -0.00008 -0.00008 2.07676 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17049 0.00048 0.00000 0.00213 0.00213 2.17262 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01897 -0.00062 0.00000 -0.00277 -0.00277 2.01621 A4 2.25195 0.00028 0.00000 0.00122 0.00122 2.25317 A5 2.03544 0.00030 0.00000 0.00131 0.00131 2.03675 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88812 -0.00004 0.00000 -0.00019 -0.00019 1.88792 A8 1.90894 0.00021 0.00000 0.00028 0.00028 1.90922 A9 2.03722 -0.00006 0.00000 0.00034 0.00034 2.03755 A10 1.85146 0.00043 0.00000 0.00006 0.00006 1.85152 A11 1.85321 -0.00038 0.00000 0.00000 0.00000 1.85320 A12 1.91519 -0.00013 0.00000 -0.00050 -0.00050 1.91468 A13 1.93280 -0.00002 0.00000 -0.00008 -0.00008 1.93273 A14 1.95265 0.00005 0.00000 0.00024 0.00024 1.95289 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87946 -0.00001 0.00000 -0.00005 -0.00005 1.87941 A17 1.86963 0.00000 0.00000 0.00000 0.00000 1.86963 A18 1.88162 -0.00002 0.00000 -0.00010 -0.00010 1.88151 A19 1.91850 0.00000 0.00000 0.00001 0.00001 1.91851 A20 1.97722 0.00003 0.00000 0.00011 0.00011 1.97733 A21 1.87198 0.00000 0.00000 -0.00002 -0.00002 1.87196 A22 1.90783 -0.00001 0.00000 -0.00003 -0.00003 1.90780 A23 1.92347 0.00000 0.00000 0.00001 0.00001 1.92348 A24 1.86367 -0.00002 0.00000 -0.00008 -0.00008 1.86359 A25 1.94238 0.00001 0.00000 0.00003 0.00003 1.94241 A26 1.92000 0.00003 0.00000 0.00013 0.00013 1.92013 A27 1.96279 -0.00002 0.00000 -0.00007 -0.00007 1.96273 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87374 -0.00001 0.00000 -0.00003 -0.00003 1.87371 A31 1.91001 0.00001 0.00000 0.00003 0.00003 1.91004 A32 1.95937 -0.00001 0.00000 -0.00006 -0.00006 1.95932 A33 1.96195 0.00003 0.00000 0.00014 0.00014 1.96209 A34 1.87429 0.00000 0.00000 -0.00001 -0.00001 1.87429 A35 1.87487 -0.00002 0.00000 -0.00007 -0.00007 1.87480 A36 1.87939 -0.00001 0.00000 -0.00004 -0.00004 1.87935 A37 2.10165 0.00000 0.00000 0.00002 0.00002 2.10167 A38 2.13639 0.00000 0.00000 -0.00002 -0.00002 2.13637 A39 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09840 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09032 0.00000 0.00000 -0.00001 -0.00001 2.09032 A54 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 A55 1.94471 0.00010 0.00000 0.00045 0.00045 1.94516 A56 1.94437 0.00008 0.00000 0.00035 0.00035 1.94471 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88412 -0.00001 0.00000 -0.00006 -0.00006 1.88406 A60 1.88273 0.00000 0.00000 -0.00002 -0.00002 1.88271 D1 3.12018 -0.00033 0.00000 -0.00012 -0.00012 3.12006 D2 -0.02492 0.00034 0.00000 0.00014 0.00014 -0.02479 D3 0.01197 -0.00035 0.00000 -0.00018 -0.00018 0.01178 D4 -3.13313 0.00032 0.00000 0.00007 0.00007 -3.13306 D5 2.15605 -0.00007 0.00000 -0.00031 -0.00031 2.15574 D6 -2.05456 -0.00004 0.00000 -0.00019 -0.00019 -2.05475 D7 0.04974 -0.00006 0.00000 -0.00026 -0.00026 0.04948 D8 -1.01764 -0.00004 0.00000 -0.00020 -0.00020 -1.01783 D9 1.05493 -0.00002 0.00000 -0.00007 -0.00007 1.05486 D10 -3.12395 -0.00003 0.00000 -0.00015 -0.00015 -3.12410 D11 -1.39626 0.00120 0.00000 0.00000 0.00000 -1.39626 D12 2.87767 0.00060 0.00000 -0.00011 -0.00011 2.87756 D13 0.69092 0.00063 0.00000 0.00007 0.00007 0.69099 D14 1.74877 0.00054 0.00000 -0.00026 -0.00026 1.74851 D15 -0.26048 -0.00006 0.00000 -0.00037 -0.00037 -0.26085 D16 -2.44723 -0.00003 0.00000 -0.00019 -0.00019 -2.44742 D17 0.96785 0.00008 0.00000 -0.00019 -0.00019 0.96766 D18 3.06469 0.00009 0.00000 -0.00015 -0.00015 3.06454 D19 -1.11100 0.00010 0.00000 -0.00013 -0.00013 -1.11113 D20 -1.06478 -0.00021 0.00000 -0.00013 -0.00013 -1.06492 D21 1.03206 -0.00020 0.00000 -0.00010 -0.00010 1.03197 D22 3.13955 -0.00020 0.00000 -0.00007 -0.00007 3.13948 D23 -3.05969 0.00007 0.00000 0.00008 0.00008 -3.05961 D24 -0.96285 0.00008 0.00000 0.00012 0.00012 -0.96273 D25 1.14464 0.00009 0.00000 0.00014 0.00014 1.14478 D26 1.04903 0.00012 0.00000 -0.00013 -0.00013 1.04890 D27 -1.09092 0.00011 0.00000 -0.00017 -0.00017 -1.09109 D28 3.14030 0.00012 0.00000 -0.00012 -0.00012 3.14018 D29 -3.12836 -0.00025 0.00000 -0.00017 -0.00017 -3.12853 D30 1.01487 -0.00026 0.00000 -0.00021 -0.00021 1.01466 D31 -1.03709 -0.00025 0.00000 -0.00016 -0.00016 -1.03725 D32 -1.13457 -0.00001 0.00000 -0.00035 -0.00035 -1.13492 D33 3.00866 -0.00002 0.00000 -0.00038 -0.00038 3.00828 D34 0.95670 -0.00001 0.00000 -0.00034 -0.00034 0.95636 D35 -3.07113 -0.00010 0.00000 -0.00046 -0.00046 -3.07159 D36 -0.98662 -0.00010 0.00000 -0.00045 -0.00045 -0.98707 D37 1.10096 -0.00010 0.00000 -0.00044 -0.00044 1.10052 D38 -0.89072 -0.00008 0.00000 -0.00034 -0.00034 -0.89106 D39 1.19379 -0.00007 0.00000 -0.00032 -0.00032 1.19347 D40 -3.00181 -0.00007 0.00000 -0.00032 -0.00032 -3.00213 D41 1.15239 -0.00010 0.00000 -0.00044 -0.00044 1.15194 D42 -3.04628 -0.00010 0.00000 -0.00043 -0.00043 -3.04672 D43 -0.95871 -0.00010 0.00000 -0.00043 -0.00043 -0.95913 D44 -2.92056 0.00006 0.00000 0.00025 0.00025 -2.92032 D45 -0.84122 0.00005 0.00000 0.00022 0.00022 -0.84100 D46 1.28093 0.00005 0.00000 0.00023 0.00023 1.28115 D47 1.21677 0.00004 0.00000 0.00019 0.00019 1.21695 D48 -2.98708 0.00004 0.00000 0.00016 0.00016 -2.98692 D49 -0.86493 0.00004 0.00000 0.00017 0.00017 -0.86476 D50 -0.86375 0.00005 0.00000 0.00023 0.00023 -0.86352 D51 1.21558 0.00005 0.00000 0.00021 0.00021 1.21579 D52 -2.94545 0.00005 0.00000 0.00021 0.00021 -2.94524 D53 1.24859 -0.00005 0.00000 -0.00020 -0.00020 1.24838 D54 -1.88701 -0.00009 0.00000 -0.00042 -0.00042 -1.88743 D55 -2.94650 -0.00005 0.00000 -0.00020 -0.00020 -2.94670 D56 0.20109 -0.00009 0.00000 -0.00041 -0.00041 0.20067 D57 -0.87614 -0.00006 0.00000 -0.00028 -0.00028 -0.87642 D58 2.27144 -0.00011 0.00000 -0.00049 -0.00049 2.27095 D59 -3.13306 -0.00004 0.00000 -0.00019 -0.00019 -3.13325 D60 0.01157 -0.00004 0.00000 -0.00020 -0.00020 0.01137 D61 0.00284 0.00000 0.00000 0.00001 0.00001 0.00285 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13509 0.00004 0.00000 0.00020 0.00020 3.13529 D64 -0.01103 0.00005 0.00000 0.00022 0.00022 -0.01080 D65 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D66 3.13637 0.00000 0.00000 0.00002 0.00002 3.13639 D67 -0.00252 0.00000 0.00000 -0.00001 -0.00001 -0.00253 D68 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14153 D69 3.13608 0.00000 0.00000 0.00000 0.00000 3.13607 D70 -0.00305 0.00000 0.00000 -0.00001 -0.00001 -0.00305 D71 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D72 -3.14001 0.00000 0.00000 0.00001 0.00001 -3.14000 D73 3.13908 0.00000 0.00000 0.00001 0.00001 3.13909 D74 -0.00089 0.00000 0.00000 0.00002 0.00002 -0.00088 D75 0.00215 0.00000 0.00000 -0.00001 -0.00001 0.00214 D76 -3.13850 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D77 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D78 0.00147 0.00000 0.00000 -0.00001 -0.00001 0.00146 D79 -0.00178 0.00000 0.00000 0.00001 0.00001 -0.00177 D80 -3.13889 0.00000 0.00000 -0.00002 -0.00002 -3.13891 D81 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D82 0.00175 0.00000 0.00000 -0.00002 -0.00002 0.00174 Item Value Threshold Converged? Maximum Force 0.011259 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.029252 0.001800 NO RMS Displacement 0.008486 0.001200 NO Predicted change in Energy=-3.930628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358798 0.690733 0.307229 2 6 0 0.447239 -0.185612 0.954058 3 6 0 1.521970 0.087960 1.993312 4 1 0 2.432974 0.420288 1.466920 5 6 0 1.896613 -1.234711 2.705856 6 1 0 2.201553 -1.996451 1.976319 7 1 0 2.723327 -1.098941 3.409877 8 1 0 1.044947 -1.644094 3.263460 9 14 0 1.134560 1.444524 3.304206 10 6 0 -0.407760 0.965900 4.291100 11 1 0 -0.690232 1.756269 4.996372 12 1 0 -1.252710 0.804891 3.611897 13 1 0 -0.268184 0.042096 4.863996 14 6 0 0.886776 3.169238 2.549297 15 1 0 0.896836 3.921716 3.347104 16 1 0 1.682388 3.431165 1.841768 17 1 0 -0.069415 3.261603 2.023616 18 6 0 2.639827 1.561362 4.455578 19 6 0 3.845859 2.126917 3.997526 20 6 0 4.970544 2.216666 4.818455 21 6 0 4.916309 1.741776 6.130488 22 6 0 3.733350 1.179496 6.611066 23 6 0 2.613210 1.091566 5.781146 24 1 0 1.702078 0.651462 6.179817 25 1 0 3.681406 0.809827 7.632319 26 1 0 5.790010 1.811291 6.773581 27 1 0 5.887710 2.658488 4.436471 28 1 0 3.913384 2.509455 2.980345 29 6 0 -1.377615 0.304833 -0.730196 30 1 0 -2.382483 0.654340 -0.455967 31 1 0 -1.147089 0.754689 -1.706022 32 1 0 -1.422658 -0.781742 -0.863102 33 1 0 -0.271316 1.758447 0.504714 34 1 0 0.319265 -1.244818 0.708806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596825 1.519847 0.000000 4 H 3.035130 2.138524 1.103386 0.000000 5 C 3.814135 2.504014 1.548398 2.135806 0.000000 6 H 4.069670 2.720619 2.192462 2.480660 1.097934 7 H 4.725342 3.470705 2.204234 2.483434 1.094320 8 H 4.020102 2.796026 2.200190 3.068525 1.097202 9 Si 3.432229 2.941590 1.925824 2.471954 2.849044 10 C 3.993663 3.632197 3.126414 4.042703 3.558908 11 H 4.820091 4.626559 4.086008 4.898600 4.569923 12 H 3.425339 3.306817 3.291300 4.281719 3.859939 13 H 4.603593 3.981369 3.383427 4.356536 3.312726 14 C 3.566695 3.740722 3.194819 3.334515 4.520957 15 H 4.610500 4.774825 4.113542 4.260845 5.291455 16 H 3.745827 3.923608 3.350481 3.125583 4.750047 17 H 3.104690 3.646119 3.550413 3.826869 4.954549 18 C 5.192162 4.485532 3.079492 3.205762 3.381112 19 C 5.775817 5.114793 3.684384 3.363449 4.094938 20 C 7.147134 6.415979 4.940191 4.571544 5.081745 21 C 7.927282 7.105128 5.601149 5.446296 5.450334 22 C 7.531462 6.683097 5.235007 5.360000 4.944964 23 C 6.241576 5.442738 4.067643 4.369856 3.922052 24 H 6.223829 5.439106 4.228096 4.774835 3.957765 25 H 8.366264 7.486648 6.081336 6.302575 5.624559 26 H 8.993175 8.148599 6.636038 6.431580 6.401801 27 H 7.742194 7.057962 5.624619 5.075724 5.837884 28 H 5.357690 4.835637 3.543549 2.974338 4.261630 29 C 1.504379 2.531272 3.983983 4.400141 4.989711 30 H 2.163121 3.271242 4.643760 5.190463 5.645911 31 H 2.163024 3.240691 4.610149 4.795440 5.717211 32 H 2.160938 2.674689 4.193604 4.662594 4.894916 33 H 1.089342 2.120754 2.867460 3.166969 4.301620 34 H 2.089830 1.094735 2.207432 2.795548 2.544865 6 7 8 9 10 6 H 0.000000 7 H 1.769990 0.000000 8 H 1.765963 1.770760 0.000000 9 Si 3.839540 3.000760 3.090186 0.000000 10 C 4.576270 3.852769 3.158871 1.892562 0.000000 11 H 5.618367 4.724571 4.192409 2.508082 1.096304 12 H 4.738625 4.412965 3.376116 2.490555 1.095984 13 H 4.312070 3.516470 2.670068 2.523378 1.095949 14 C 5.361090 4.725555 4.868594 1.898927 3.092637 15 H 6.213376 5.342939 5.568408 2.488942 3.365999 16 H 5.454050 4.905546 5.309029 2.526971 4.055302 17 H 5.727710 5.360547 5.181204 2.528091 3.244412 18 C 4.358537 2.859663 3.773557 1.898719 3.109569 19 C 4.877621 3.465770 4.754417 2.880537 4.418984 20 C 5.787521 4.245859 5.721344 4.195703 5.546951 21 C 6.213000 4.503395 5.888243 4.730523 5.686039 22 C 5.823566 4.056973 5.138738 4.214174 4.751490 23 C 4.917522 3.230071 4.035099 2.906237 3.370800 24 H 4.993027 3.432117 3.769156 3.036472 2.849130 25 H 6.485021 4.731841 5.662117 5.061800 5.282933 26 H 7.098566 5.402637 6.839316 5.817584 6.729766 27 H 6.427174 5.018514 6.583352 5.034696 6.520655 28 H 4.923579 3.823775 5.055695 2.993464 4.772099 29 C 5.042972 5.994040 5.061266 4.887364 5.156650 30 H 5.827186 6.639883 5.555557 5.208924 5.150849 31 H 5.686986 6.677461 5.937587 5.548350 6.046212 32 H 4.761590 5.962228 4.884797 5.372345 5.536250 33 H 4.730746 5.056928 4.573894 3.148364 3.870848 34 H 2.390513 3.618921 2.685572 3.825360 4.271846 11 12 13 14 15 11 H 0.000000 12 H 1.771517 0.000000 13 H 1.770321 1.766040 0.000000 14 C 3.235987 3.361051 4.058421 0.000000 15 H 3.150878 3.795427 4.325469 1.096732 0.000000 16 H 4.287905 4.318041 4.942103 1.096449 1.767418 17 H 3.389501 3.155671 4.297963 1.095067 1.766638 18 C 3.379311 4.054121 3.306282 3.048338 3.136559 19 C 4.659527 5.281276 4.692824 3.455427 3.512989 20 C 5.682253 6.494443 5.672309 4.767980 4.654800 21 C 5.720116 6.728882 5.601060 5.576712 5.353085 22 C 4.744258 5.830621 4.512007 5.344158 5.120451 23 C 3.459831 4.442203 3.200778 4.212143 4.108558 24 H 2.888648 3.917720 2.446353 4.492727 4.400823 25 H 5.191838 6.364693 4.883880 6.262099 5.983372 26 H 6.719750 7.785178 6.593806 6.612889 6.335439 27 H 6.663093 7.423029 6.702486 5.369510 5.262251 28 H 5.081824 5.476580 5.207831 3.127535 3.350903 29 C 5.947499 4.372577 5.709190 4.907887 5.905874 30 H 5.814289 4.224520 5.757353 5.103369 5.991079 31 H 6.792199 5.319205 6.666738 5.298527 6.304108 32 H 6.427393 4.750990 5.900099 5.708608 6.725207 33 H 4.511151 3.395143 4.684998 2.740772 3.758124 34 H 5.329994 3.885918 4.389402 4.815950 5.829862 16 17 18 19 20 16 H 0.000000 17 H 1.769360 0.000000 18 C 3.353335 4.018115 0.000000 19 C 3.320989 4.529151 1.408608 0.000000 20 C 4.598657 5.856979 2.448130 1.395312 0.000000 21 C 5.630755 6.635790 2.832003 2.417379 1.396385 22 C 5.658857 6.311963 2.446986 2.782238 2.412430 23 C 4.675345 5.101428 1.406609 2.402639 2.783818 24 H 5.152263 5.217761 2.163399 3.396345 3.871180 25 H 6.663180 7.178956 3.426569 3.869559 3.399838 26 H 6.619617 7.681043 3.919088 3.403795 2.158325 27 H 5.001425 6.455460 3.428235 2.155086 1.087343 28 H 2.668942 4.164582 2.167288 1.088831 2.140552 29 C 5.074699 4.247041 6.679143 7.277089 8.645331 30 H 5.432635 4.277433 7.083047 7.797072 9.182995 31 H 5.268423 4.621277 7.277140 7.703441 9.062650 32 H 5.891199 5.149082 7.091000 7.735844 9.063309 33 H 2.898734 2.146464 4.911509 5.411713 6.804074 34 H 5.000653 4.710375 5.224745 5.883974 7.106722 21 22 23 24 25 21 C 0.000000 22 C 1.395172 0.000000 23 C 2.418486 1.396858 0.000000 24 H 3.394481 2.142630 1.087563 0.000000 25 H 2.156156 1.087341 2.155750 2.460199 0.000000 26 H 1.087085 2.157644 3.405141 4.290565 2.487282 27 H 2.157238 3.399640 3.871143 4.958521 4.301020 28 H 3.393905 3.870831 3.397845 4.310294 4.958165 29 C 9.420577 8.987832 7.677448 7.573172 9.786744 30 H 9.891222 9.360671 8.003106 7.792129 10.110158 31 H 9.957411 9.652621 8.385167 8.385396 10.512945 32 H 9.770412 9.289460 7.996471 7.837140 10.037766 33 H 7.652520 7.325303 6.050286 6.109541 8.205281 34 H 7.710201 7.236709 6.037343 5.953152 7.966216 26 27 28 29 30 26 H 0.000000 27 H 2.487845 0.000000 28 H 4.289265 2.457738 0.000000 29 C 10.485749 9.220580 6.828114 0.000000 30 H 10.972445 9.815735 7.408619 1.098689 0.000000 31 H 11.006517 9.531163 7.116856 1.098976 1.760371 32 H 10.819673 9.662409 7.353735 1.095600 1.774643 33 H 8.720158 7.362228 4.919805 2.204970 2.568849 34 H 8.720686 7.754926 5.672050 2.711373 3.501848 31 32 33 34 31 H 0.000000 32 H 1.773999 0.000000 33 H 2.581058 3.106295 0.000000 34 H 3.461158 2.391574 3.067579 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2619417 0.3021292 0.2980290 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5351110045 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000816 0.000234 0.000743 Rot= 1.000000 -0.000055 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936941308 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011300437 -0.011127371 0.007093020 2 6 -0.012110482 0.011431739 -0.006311880 3 6 0.000631901 -0.001493354 -0.001287617 4 1 -0.000496965 0.001543380 0.000054059 5 6 -0.000103980 -0.000053265 -0.000096995 6 1 -0.000003219 -0.000024494 -0.000009884 7 1 -0.000000438 0.000051298 -0.000055315 8 1 0.000022117 0.000024497 0.000002168 9 14 -0.000183543 0.000159968 -0.000032072 10 6 -0.000036048 -0.000039539 -0.000072174 11 1 0.000092834 -0.000059329 0.000105451 12 1 0.000003325 0.000127226 -0.000002590 13 1 -0.000045045 -0.000082499 -0.000097619 14 6 0.000004555 -0.000038581 -0.000041275 15 1 0.000071413 -0.000004702 -0.000004452 16 1 -0.000033764 -0.000024560 -0.000051176 17 1 -0.000035220 -0.000017156 0.000047430 18 6 0.000008600 -0.000121026 -0.000004875 19 6 0.000017528 -0.000036031 -0.000015616 20 6 -0.000003827 0.000019687 0.000004634 21 6 0.000004064 -0.000000382 0.000002456 22 6 -0.000007412 0.000011129 0.000010964 23 6 -0.000062105 0.000151178 0.000064429 24 1 0.000008905 -0.000032741 -0.000011923 25 1 -0.000001241 -0.000004007 -0.000000136 26 1 -0.000003793 0.000005787 0.000003872 27 1 -0.000000234 -0.000003140 0.000001095 28 1 0.000005637 -0.000016849 -0.000006235 29 6 0.000811438 -0.000568206 0.000737483 30 1 0.000024606 -0.000003380 0.000131823 31 1 0.000074344 0.000077925 0.000016717 32 1 -0.000015536 0.000001712 -0.000084661 33 1 0.000466279 -0.000577982 0.000298733 34 1 -0.000405130 0.000723070 -0.000387838 ------------------------------------------------------------------- Cartesian Forces: Max 0.012110482 RMS 0.002483673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019333214 RMS 0.001477074 Search for a local minimum. Step number 78 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846393 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01933 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84020 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87210 -0.00111 0.00000 -0.00288 -0.00288 2.86922 R5 2.06875 -0.00056 0.00000 -0.00146 -0.00146 2.06729 R6 2.08510 0.00003 0.00000 0.00007 0.00007 2.08517 R7 2.92605 -0.00009 0.00000 -0.00023 -0.00023 2.92582 R8 3.63928 -0.00004 0.00000 -0.00011 -0.00011 3.63917 R9 2.07479 0.00002 0.00000 0.00006 0.00006 2.07485 R10 2.06796 -0.00003 0.00000 -0.00008 -0.00008 2.06789 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57642 -0.00004 0.00000 -0.00009 -0.00009 3.57633 R13 3.58845 -0.00006 0.00000 -0.00015 -0.00015 3.58831 R14 3.58806 0.00000 0.00000 0.00001 0.00001 3.58807 R15 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R16 2.07111 -0.00002 0.00000 -0.00005 -0.00005 2.07106 R17 2.07104 0.00001 0.00000 0.00003 0.00003 2.07107 R18 2.07252 -0.00001 0.00000 -0.00002 -0.00002 2.07250 R19 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 R20 2.06938 0.00001 0.00000 0.00002 0.00002 2.06939 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65811 0.00001 0.00000 0.00003 0.00003 2.65813 R23 2.63676 0.00000 0.00000 0.00000 0.00000 2.63676 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63879 0.00000 0.00000 0.00001 0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00001 0.00000 0.00001 0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07622 0.00001 0.00000 0.00003 0.00003 2.07625 R33 2.07676 0.00003 0.00000 0.00008 0.00008 2.07684 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17262 -0.00082 0.00000 -0.00212 -0.00212 2.17049 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01621 0.00107 0.00000 0.00277 0.00277 2.01897 A4 2.25317 -0.00047 0.00000 -0.00123 -0.00123 2.25195 A5 2.03675 -0.00050 0.00000 -0.00130 -0.00130 2.03544 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88792 0.00007 0.00000 0.00015 0.00015 1.88808 A8 1.90922 0.00005 0.00000 -0.00024 -0.00024 1.90898 A9 2.03755 -0.00026 0.00000 -0.00034 -0.00034 2.03721 A10 1.85152 0.00042 0.00000 0.00001 0.00001 1.85153 A11 1.85320 -0.00042 0.00000 -0.00010 -0.00010 1.85310 A12 1.91468 0.00020 0.00000 0.00055 0.00055 1.91524 A13 1.93273 0.00003 0.00000 0.00009 0.00009 1.93281 A14 1.95289 -0.00009 0.00000 -0.00024 -0.00024 1.95264 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87941 0.00002 0.00000 0.00006 0.00006 1.87947 A17 1.86963 0.00000 0.00000 -0.00001 -0.00001 1.86962 A18 1.88151 0.00004 0.00000 0.00010 0.00010 1.88161 A19 1.91851 0.00002 0.00000 0.00005 0.00005 1.91856 A20 1.97733 -0.00007 0.00000 -0.00017 -0.00017 1.97716 A21 1.87196 0.00001 0.00000 0.00004 0.00004 1.87200 A22 1.90780 0.00003 0.00000 0.00008 0.00008 1.90788 A23 1.92348 -0.00002 0.00000 -0.00005 -0.00005 1.92343 A24 1.86359 0.00002 0.00000 0.00006 0.00006 1.86364 A25 1.94241 -0.00001 0.00000 -0.00002 -0.00002 1.94239 A26 1.92013 -0.00004 0.00000 -0.00011 -0.00011 1.92002 A27 1.96273 0.00001 0.00000 0.00003 0.00003 1.96276 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87371 0.00001 0.00000 0.00004 0.00004 1.87375 A31 1.91004 0.00000 0.00000 0.00000 0.00000 1.91004 A32 1.95932 0.00001 0.00000 0.00002 0.00002 1.95934 A33 1.96209 -0.00005 0.00000 -0.00012 -0.00012 1.96197 A34 1.87429 0.00000 0.00000 0.00000 0.00000 1.87429 A35 1.87480 0.00003 0.00000 0.00008 0.00008 1.87488 A36 1.87935 0.00001 0.00000 0.00004 0.00004 1.87939 A37 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A38 2.13637 0.00000 0.00000 0.00000 0.00000 2.13638 A39 2.04513 0.00000 0.00000 0.00000 0.00000 2.04513 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A54 2.07087 0.00000 0.00000 0.00001 0.00001 2.07088 A55 1.94516 -0.00017 0.00000 -0.00044 -0.00044 1.94471 A56 1.94471 -0.00014 0.00000 -0.00035 -0.00035 1.94436 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88406 0.00002 0.00000 0.00005 0.00005 1.88412 A60 1.88271 0.00001 0.00000 0.00002 0.00002 1.88273 D1 3.12006 -0.00030 0.00000 0.00001 0.00001 3.12006 D2 -0.02479 0.00032 0.00000 0.00004 0.00004 -0.02475 D3 0.01178 -0.00032 0.00000 -0.00003 -0.00003 0.01175 D4 -3.13306 0.00030 0.00000 0.00000 0.00000 -3.13306 D5 2.15574 -0.00002 0.00000 -0.00005 -0.00005 2.15569 D6 -2.05475 -0.00007 0.00000 -0.00017 -0.00017 -2.05492 D7 0.04948 -0.00004 0.00000 -0.00010 -0.00010 0.04938 D8 -1.01783 -0.00002 0.00000 -0.00006 -0.00006 -1.01789 D9 1.05486 -0.00007 0.00000 -0.00019 -0.00019 1.05468 D10 -3.12410 -0.00004 0.00000 -0.00011 -0.00011 -3.12421 D11 -1.39626 0.00119 0.00000 0.00000 0.00000 -1.39626 D12 2.87756 0.00063 0.00000 0.00004 0.00004 2.87760 D13 0.69099 0.00052 0.00000 -0.00024 -0.00024 0.69075 D14 1.74851 0.00058 0.00000 -0.00002 -0.00002 1.74849 D15 -0.26085 0.00002 0.00000 0.00001 0.00001 -0.26084 D16 -2.44742 -0.00009 0.00000 -0.00027 -0.00027 -2.44769 D17 0.96766 0.00016 0.00000 0.00009 0.00009 0.96774 D18 3.06454 0.00015 0.00000 0.00006 0.00006 3.06460 D19 -1.11113 0.00014 0.00000 0.00003 0.00003 -1.11110 D20 -1.06492 -0.00017 0.00000 0.00002 0.00002 -1.06490 D21 1.03197 -0.00018 0.00000 -0.00001 -0.00001 1.03196 D22 3.13948 -0.00019 0.00000 -0.00004 -0.00004 3.13944 D23 -3.05961 0.00001 0.00000 -0.00013 -0.00013 -3.05974 D24 -0.96273 0.00000 0.00000 -0.00015 -0.00015 -0.96288 D25 1.14478 -0.00002 0.00000 -0.00018 -0.00018 1.14460 D26 1.04890 0.00012 0.00000 -0.00009 -0.00009 1.04881 D27 -1.09109 0.00011 0.00000 -0.00011 -0.00011 -1.09120 D28 3.14018 0.00011 0.00000 -0.00010 -0.00010 3.14008 D29 -3.12853 -0.00029 0.00000 -0.00018 -0.00018 -3.12872 D30 1.01466 -0.00029 0.00000 -0.00021 -0.00021 1.01446 D31 -1.03725 -0.00029 0.00000 -0.00020 -0.00020 -1.03745 D32 -1.13492 0.00008 0.00000 0.00003 0.00003 -1.13488 D33 3.00828 0.00007 0.00000 0.00001 0.00001 3.00829 D34 0.95636 0.00007 0.00000 0.00002 0.00002 0.95638 D35 -3.07159 -0.00007 0.00000 -0.00017 -0.00017 -3.07177 D36 -0.98707 -0.00006 0.00000 -0.00016 -0.00016 -0.98723 D37 1.10052 -0.00007 0.00000 -0.00017 -0.00017 1.10034 D38 -0.89106 -0.00012 0.00000 -0.00030 -0.00030 -0.89136 D39 1.19347 -0.00011 0.00000 -0.00029 -0.00029 1.19318 D40 -3.00213 -0.00012 0.00000 -0.00030 -0.00030 -3.00243 D41 1.15194 -0.00008 0.00000 -0.00022 -0.00022 1.15173 D42 -3.04672 -0.00008 0.00000 -0.00021 -0.00021 -3.04692 D43 -0.95913 -0.00008 0.00000 -0.00022 -0.00022 -0.95935 D44 -2.92032 0.00004 0.00000 0.00011 0.00011 -2.92020 D45 -0.84100 0.00005 0.00000 0.00013 0.00013 -0.84088 D46 1.28115 0.00004 0.00000 0.00010 0.00010 1.28125 D47 1.21695 0.00004 0.00000 0.00011 0.00011 1.21706 D48 -2.98692 0.00005 0.00000 0.00012 0.00012 -2.98680 D49 -0.86476 0.00004 0.00000 0.00009 0.00009 -0.86467 D50 -0.86352 0.00004 0.00000 0.00009 0.00009 -0.86343 D51 1.21579 0.00004 0.00000 0.00011 0.00011 1.21590 D52 -2.94524 0.00003 0.00000 0.00008 0.00008 -2.94516 D53 1.24838 -0.00008 0.00000 -0.00021 -0.00021 1.24818 D54 -1.88743 -0.00013 0.00000 -0.00033 -0.00033 -1.88775 D55 -2.94670 -0.00006 0.00000 -0.00015 -0.00015 -2.94685 D56 0.20067 -0.00011 0.00000 -0.00027 -0.00027 0.20040 D57 -0.87642 -0.00002 0.00000 -0.00005 -0.00005 -0.87648 D58 2.27095 -0.00007 0.00000 -0.00017 -0.00017 2.27078 D59 -3.13325 -0.00004 0.00000 -0.00011 -0.00011 -3.13336 D60 0.01137 -0.00004 0.00000 -0.00011 -0.00011 0.01126 D61 0.00285 0.00000 0.00000 0.00000 0.00000 0.00286 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13529 0.00004 0.00000 0.00011 0.00011 3.13540 D64 -0.01080 0.00005 0.00000 0.00013 0.00013 -0.01068 D65 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D66 3.13639 0.00000 0.00000 0.00001 0.00001 3.13640 D67 -0.00253 0.00000 0.00000 -0.00001 -0.00001 -0.00254 D68 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D69 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D70 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00306 D71 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D72 -3.14000 0.00000 0.00000 0.00001 0.00001 -3.13999 D73 3.13909 0.00000 0.00000 0.00001 0.00001 3.13910 D74 -0.00088 0.00000 0.00000 0.00001 0.00001 -0.00087 D75 0.00214 0.00000 0.00000 -0.00001 -0.00001 0.00213 D76 -3.13851 0.00000 0.00000 -0.00001 -0.00001 -3.13852 D77 -3.14108 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D78 0.00146 0.00000 0.00000 -0.00001 -0.00001 0.00145 D79 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D80 -3.13891 0.00000 0.00000 -0.00001 -0.00001 -3.13892 D81 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D82 0.00174 0.00000 0.00000 -0.00001 -0.00001 0.00173 Item Value Threshold Converged? Maximum Force 0.019333 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.029467 0.001800 NO RMS Displacement 0.008459 0.001200 NO Predicted change in Energy=-1.568210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346240 0.682786 0.320038 2 6 0 0.443294 -0.179111 0.951568 3 6 0 1.517863 0.091973 1.989412 4 1 0 2.428801 0.424565 1.462993 5 6 0 1.891974 -1.232084 2.699391 6 1 0 2.195944 -1.992865 1.968407 7 1 0 2.719217 -1.097865 3.403025 8 1 0 1.040411 -1.641791 3.256854 9 14 0 1.131822 1.447153 3.302056 10 6 0 -0.410375 0.968401 4.288985 11 1 0 -0.691919 1.758062 4.995427 12 1 0 -1.255658 0.808948 3.609876 13 1 0 -0.271267 0.043725 4.860616 14 6 0 0.884939 3.172750 2.549065 15 1 0 0.895882 3.924386 3.347641 16 1 0 1.680413 3.434861 1.841440 17 1 0 -0.071446 3.266201 2.023915 18 6 0 2.637563 1.561678 4.453047 19 6 0 3.843870 2.126815 3.995165 20 6 0 4.968863 2.214996 4.815845 21 6 0 4.914677 1.738916 6.127455 22 6 0 3.731455 1.177016 6.607864 23 6 0 2.610999 1.090653 5.778194 24 1 0 1.699676 0.650811 6.176716 25 1 0 3.679556 0.806424 7.628784 26 1 0 5.788616 1.807215 6.770354 27 1 0 5.886231 2.656523 4.434001 28 1 0 3.911365 2.510260 2.978321 29 6 0 -1.364732 0.298130 -0.716122 30 1 0 -2.369280 0.647541 -0.440535 31 1 0 -1.134591 0.749164 -1.691542 32 1 0 -1.410097 -0.788285 -0.850331 33 1 0 -0.256554 1.749134 0.520307 34 1 0 0.312604 -1.236455 0.703180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571138 1.518324 0.000000 4 H 3.012287 2.137339 1.103423 0.000000 5 C 3.786509 2.502462 1.548276 2.135732 0.000000 6 H 4.042144 2.719457 2.192438 2.480652 1.097963 7 H 4.698144 3.468945 2.203921 2.483115 1.094279 8 H 3.993914 2.794696 2.200070 3.068451 1.097171 9 Si 3.414873 2.940000 1.925766 2.471840 2.849447 10 C 3.979727 3.630963 3.126382 4.042637 3.559460 11 H 4.809883 4.625381 4.085966 4.898490 4.570477 12 H 3.415551 3.305949 3.291257 4.281599 3.860360 13 H 4.585942 3.980064 3.383360 4.356518 3.313336 14 C 3.561500 3.739254 3.194525 3.334004 4.520982 15 H 4.606215 4.773331 4.113275 4.260339 5.291655 16 H 3.741110 3.922134 3.350107 3.124930 4.749865 17 H 3.106886 3.644868 3.550045 3.826325 4.954378 18 C 5.172746 4.483918 3.079490 3.205781 3.381763 19 C 5.757499 5.113188 3.684282 3.363328 4.095257 20 C 7.128132 6.414450 4.940177 4.571562 5.082223 21 C 7.906880 7.103654 5.601265 5.446495 5.451165 22 C 7.510567 6.681674 5.235208 5.360298 4.946070 23 C 6.221181 5.441284 4.067823 4.370107 3.923154 24 H 6.203827 5.437779 4.228341 4.775144 3.959048 25 H 8.345064 7.485312 6.081601 6.302951 5.625823 26 H 8.972591 8.147161 6.636173 6.431809 6.402648 27 H 7.724249 7.056467 5.624550 5.075663 5.838169 28 H 5.341660 4.834042 3.543290 2.973944 4.261559 29 C 1.502968 2.505575 3.958759 4.376690 4.961192 30 H 2.161574 3.245285 4.617703 5.166692 5.616975 31 H 2.161564 3.215190 4.584412 4.770138 5.689089 32 H 2.160001 2.655746 4.172762 4.643232 4.868383 33 H 1.088691 2.096163 2.837782 3.139150 4.272264 34 H 2.065033 1.093962 2.207207 2.795459 2.545444 6 7 8 9 10 6 H 0.000000 7 H 1.770019 0.000000 8 H 1.765957 1.770766 0.000000 9 Si 3.839883 3.001188 3.090627 0.000000 10 C 4.576798 3.853405 3.159617 1.892513 0.000000 11 H 5.618902 4.725243 4.193162 2.508028 1.096309 12 H 4.739001 4.413429 3.376785 2.490406 1.095955 13 H 4.312737 3.517214 2.670864 2.523366 1.095964 14 C 5.360921 4.725672 4.868772 1.898850 3.092623 15 H 6.213398 5.343279 5.568794 2.488861 3.366049 16 H 5.453632 4.905432 5.308992 2.526922 4.055281 17 H 5.727296 5.360487 5.181193 2.527932 3.244272 18 C 4.359271 2.860487 3.774122 1.898724 3.109473 19 C 4.878029 3.466126 4.754669 2.880546 4.418920 20 C 5.788185 4.246412 5.721713 4.195715 5.546871 21 C 6.214128 4.504430 5.888928 4.730539 5.685934 22 C 5.824989 4.058411 5.139714 4.214194 4.751366 23 C 4.918825 3.231525 4.036107 2.906255 3.370667 24 H 4.994514 3.433758 3.770444 3.036493 2.848984 25 H 6.486678 4.733457 5.663270 5.061824 5.282805 26 H 7.099760 5.403666 6.840014 5.817600 6.729658 27 H 6.427611 5.018796 6.583552 5.034707 6.520585 28 H 4.923488 3.823632 5.055640 2.993470 4.772066 29 C 5.013359 5.966139 5.033145 4.868140 5.139179 30 H 5.797932 6.611520 5.526094 5.186915 5.129193 31 H 5.657421 6.649659 5.910492 5.528096 6.028205 32 H 4.732845 5.936169 4.858233 5.357318 5.522496 33 H 4.702584 5.026995 4.546337 3.123605 3.851771 34 H 2.391636 3.619414 2.686121 3.824529 4.271075 11 12 13 14 15 11 H 0.000000 12 H 1.771546 0.000000 13 H 1.770332 1.766053 0.000000 14 C 3.236126 3.360809 4.058432 0.000000 15 H 3.151074 3.795240 4.325605 1.096722 0.000000 16 H 4.288036 4.317789 4.942093 1.096456 1.767418 17 H 3.389595 3.155269 4.297808 1.095076 1.766686 18 C 3.379082 4.053975 3.306295 3.048342 3.136521 19 C 4.659387 5.281137 4.692826 3.455496 3.513002 20 C 5.682032 6.494305 5.672335 4.768020 4.654763 21 C 5.719770 6.728750 5.601122 5.576696 5.352977 22 C 4.743818 5.830498 4.512096 5.344104 5.120310 23 C 3.459397 4.442072 3.200854 4.212088 4.108438 24 H 2.888109 3.917611 2.446485 4.492641 4.400687 25 H 5.191337 6.364587 4.884001 6.262022 5.983203 26 H 6.719384 7.785048 6.593875 6.612867 6.335316 27 H 6.662918 7.422890 6.702499 5.369580 5.262247 28 H 5.081805 5.476446 5.207806 3.127684 3.351013 29 C 5.933454 4.357418 5.688620 4.897541 5.896972 30 H 5.796247 4.203812 5.733101 5.089630 5.979069 31 H 6.777123 5.303137 6.646333 5.285359 6.292712 32 H 6.416584 4.740089 5.882524 5.702007 6.719358 33 H 4.496257 3.380473 4.663359 2.728653 3.748819 34 H 5.329126 3.884842 4.389081 4.814140 5.828179 16 17 18 19 20 16 H 0.000000 17 H 1.769394 0.000000 18 C 3.353422 4.018061 0.000000 19 C 3.321153 4.529209 1.408620 0.000000 20 C 4.598810 5.857015 2.448143 1.395314 0.000000 21 C 5.630863 6.635742 2.832014 2.417386 1.396392 22 C 5.658925 6.311842 2.446998 2.782256 2.412449 23 C 4.675397 5.101288 1.406622 2.402664 2.783843 24 H 5.152274 5.217557 2.163411 3.396369 3.871205 25 H 6.663228 7.178794 3.426582 3.869576 3.399855 26 H 6.619725 7.680994 3.919099 3.403800 2.158329 27 H 5.001608 6.455551 3.428248 2.155088 1.087343 28 H 2.669182 4.164748 2.167302 1.088833 2.140556 29 C 5.064890 4.241443 6.658471 7.257399 8.625049 30 H 5.420017 4.267427 7.060543 7.776047 9.161593 31 H 5.255396 4.611982 7.255708 7.682554 9.041400 32 H 5.884883 5.147051 7.073309 7.718860 9.045240 33 H 2.887717 2.143967 4.886461 5.388019 6.780387 34 H 4.998773 4.708052 5.224604 5.883756 7.106847 21 22 23 24 25 21 C 0.000000 22 C 1.395184 0.000000 23 C 2.418503 1.396865 0.000000 24 H 3.394500 2.142640 1.087562 0.000000 25 H 2.156166 1.087341 2.155756 2.460212 0.000000 26 H 1.087085 2.157653 3.405157 4.290584 2.487292 27 H 2.157245 3.399658 3.871168 4.958546 4.301037 28 H 3.393914 3.870851 3.397871 4.310320 4.958186 29 C 9.399010 8.965731 7.655761 7.551569 9.764255 30 H 9.868415 9.336982 7.979481 7.768167 10.086009 31 H 9.935289 9.630244 8.363195 8.363745 10.490366 32 H 9.750846 9.269446 7.977278 7.817997 10.017138 33 H 7.627702 7.299992 6.025101 6.085073 8.179982 34 H 7.710685 7.237311 6.037700 5.953598 7.967039 26 27 28 29 30 26 H 0.000000 27 H 2.487849 0.000000 28 H 4.289272 2.457741 0.000000 29 C 10.463988 9.201209 6.810259 0.000000 30 H 10.949568 9.795436 7.389506 1.098705 0.000000 31 H 10.984259 9.510638 7.097236 1.099018 1.760625 32 H 10.799673 9.645064 7.338728 1.095614 1.774700 33 H 8.695432 7.339902 4.898234 2.205046 2.569112 34 H 8.721309 7.754974 5.671439 2.680080 3.471315 31 32 33 34 31 H 0.000000 32 H 1.774060 0.000000 33 H 2.581311 3.106092 0.000000 34 H 3.430998 2.362615 3.044852 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2627559 0.3030786 0.2989862 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6257987057 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000328 -0.000729 Rot= 1.000000 0.000064 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937166078 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004842661 0.006732286 -0.005962716 2 6 0.004049961 -0.006556567 0.006725038 3 6 0.001676088 -0.001916526 -0.000394539 4 1 -0.000509093 0.001475597 0.000079028 5 6 0.000122869 0.000063336 0.000071258 6 1 -0.000022843 0.000006549 0.000000004 7 1 0.000019454 -0.000033699 0.000010407 8 1 -0.000001243 0.000000086 0.000018905 9 14 0.000034334 0.000011827 0.000027182 10 6 -0.000026868 -0.000023965 -0.000054331 11 1 0.000072257 -0.000065359 0.000095894 12 1 -0.000055746 0.000128517 0.000018954 13 1 -0.000042357 -0.000074292 -0.000117068 14 6 -0.000020590 0.000006618 -0.000008102 15 1 0.000065736 0.000013732 -0.000007175 16 1 -0.000039627 -0.000031077 -0.000048745 17 1 -0.000026347 0.000042129 0.000059831 18 6 0.000002128 -0.000101416 0.000010434 19 6 0.000008279 -0.000036333 -0.000006999 20 6 -0.000008618 0.000014749 0.000008933 21 6 -0.000004525 -0.000002965 0.000000785 22 6 -0.000004155 0.000012671 0.000002253 23 6 -0.000051931 0.000159226 0.000050910 24 1 0.000008718 -0.000032536 -0.000011182 25 1 -0.000000671 -0.000004234 0.000000071 26 1 -0.000003811 0.000005592 0.000004334 27 1 0.000000253 -0.000003209 0.000001303 28 1 0.000005611 -0.000018226 -0.000004269 29 6 -0.000491118 0.000329393 -0.000408974 30 1 -0.000024499 -0.000059235 -0.000045078 31 1 -0.000079047 0.000015168 0.000006202 32 1 0.000062439 0.000004957 -0.000004497 33 1 -0.000218337 0.000344772 -0.000225751 34 1 0.000345960 -0.000407565 0.000107698 ------------------------------------------------------------------- Cartesian Forces: Max 0.006732286 RMS 0.001466050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011257837 RMS 0.000868362 Search for a local minimum. Step number 79 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847754 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01126 0.00000 0.05000 0.05000 2.56061 R2 2.84020 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86922 0.00065 0.00000 0.00288 0.00288 2.87209 R5 2.06729 0.00033 0.00000 0.00146 0.00146 2.06875 R6 2.08517 -0.00001 0.00000 -0.00007 -0.00007 2.08510 R7 2.92582 0.00005 0.00000 0.00021 0.00021 2.92603 R8 3.63917 0.00003 0.00000 0.00011 0.00011 3.63928 R9 2.07485 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06789 0.00002 0.00000 0.00008 0.00008 2.06796 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57633 0.00002 0.00000 0.00009 0.00009 3.57642 R13 3.58831 0.00003 0.00000 0.00016 0.00016 3.58846 R14 3.58807 0.00000 0.00000 -0.00001 -0.00001 3.58806 R15 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07172 R16 2.07106 0.00001 0.00000 0.00005 0.00005 2.07111 R17 2.07107 -0.00001 0.00000 -0.00002 -0.00002 2.07105 R18 2.07250 0.00000 0.00000 0.00002 0.00002 2.07252 R19 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07199 R20 2.06939 0.00000 0.00000 -0.00001 -0.00001 2.06938 R21 2.66191 0.00000 0.00000 -0.00002 -0.00002 2.66188 R22 2.65813 -0.00001 0.00000 -0.00003 -0.00003 2.65810 R23 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63676 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05759 R25 2.63880 0.00000 0.00000 -0.00001 -0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05520 R32 2.07625 -0.00001 0.00000 -0.00003 -0.00003 2.07622 R33 2.07684 -0.00002 0.00000 -0.00008 -0.00008 2.07676 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17049 0.00048 0.00000 0.00213 0.00213 2.17262 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01897 -0.00062 0.00000 -0.00277 -0.00277 2.01621 A4 2.25195 0.00028 0.00000 0.00122 0.00122 2.25317 A5 2.03544 0.00030 0.00000 0.00131 0.00131 2.03675 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88808 -0.00004 0.00000 -0.00019 -0.00019 1.88789 A8 1.90898 0.00021 0.00000 0.00028 0.00028 1.90926 A9 2.03721 -0.00006 0.00000 0.00033 0.00033 2.03755 A10 1.85153 0.00043 0.00000 0.00005 0.00005 1.85158 A11 1.85310 -0.00038 0.00000 0.00000 0.00000 1.85310 A12 1.91524 -0.00013 0.00000 -0.00050 -0.00050 1.91473 A13 1.93281 -0.00002 0.00000 -0.00008 -0.00008 1.93273 A14 1.95264 0.00005 0.00000 0.00024 0.00024 1.95288 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87947 -0.00001 0.00000 -0.00005 -0.00005 1.87941 A17 1.86962 0.00000 0.00000 0.00000 0.00000 1.86963 A18 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0.00005 0.00000 0.00023 0.00023 -0.86320 D51 1.21590 0.00005 0.00000 0.00020 0.00020 1.21611 D52 -2.94516 0.00005 0.00000 0.00021 0.00021 -2.94495 D53 1.24818 -0.00005 0.00000 -0.00021 -0.00021 1.24797 D54 -1.88775 -0.00009 0.00000 -0.00040 -0.00040 -1.88816 D55 -2.94685 -0.00005 0.00000 -0.00021 -0.00021 -2.94706 D56 0.20040 -0.00009 0.00000 -0.00040 -0.00040 0.20000 D57 -0.87648 -0.00006 0.00000 -0.00029 -0.00029 -0.87676 D58 2.27078 -0.00011 0.00000 -0.00048 -0.00048 2.27029 D59 -3.13336 -0.00004 0.00000 -0.00018 -0.00018 -3.13354 D60 0.01126 -0.00004 0.00000 -0.00019 -0.00019 0.01107 D61 0.00286 0.00000 0.00000 0.00001 0.00001 0.00287 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13540 0.00004 0.00000 0.00018 0.00018 3.13558 D64 -0.01068 0.00005 0.00000 0.00021 0.00021 -0.01047 D65 -0.00070 0.00000 0.00000 -0.00001 -0.00001 -0.00071 D66 3.13640 0.00000 0.00000 0.00002 0.00002 3.13642 D67 -0.00254 0.00000 0.00000 -0.00001 -0.00001 -0.00255 D68 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14150 D69 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D70 -0.00306 0.00000 0.00000 -0.00001 -0.00001 -0.00306 D71 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D72 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13998 D73 3.13910 0.00000 0.00000 0.00001 0.00001 3.13911 D74 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00085 D75 0.00213 0.00000 0.00000 -0.00001 -0.00001 0.00212 D76 -3.13852 0.00000 0.00000 -0.00001 -0.00001 -3.13853 D77 -3.14108 0.00000 0.00000 -0.00001 -0.00001 -3.14109 D78 0.00145 0.00000 0.00000 -0.00001 -0.00001 0.00144 D79 -0.00177 0.00000 0.00000 0.00001 0.00001 -0.00176 D80 -3.13892 0.00000 0.00000 -0.00002 -0.00002 -3.13894 D81 3.13888 0.00000 0.00000 0.00001 0.00001 3.13890 D82 0.00173 0.00000 0.00000 -0.00002 -0.00002 0.00171 Item Value Threshold Converged? Maximum Force 0.011258 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.029234 0.001800 NO RMS Displacement 0.008484 0.001200 NO Predicted change in Energy=-3.920667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359158 0.690673 0.307442 2 6 0 0.447195 -0.185609 0.953964 3 6 0 1.522038 0.088022 1.993083 4 1 0 2.432856 0.420661 1.466559 5 6 0 1.897080 -1.234638 2.705413 6 1 0 2.201962 -1.996271 1.975740 7 1 0 2.723943 -1.098784 3.409242 8 1 0 1.045622 -1.644208 3.263198 9 14 0 1.134638 1.444453 3.304120 10 6 0 -0.407699 0.965845 4.290990 11 1 0 -0.689758 1.755899 4.996781 12 1 0 -1.252832 0.805536 3.611852 13 1 0 -0.268339 0.041654 4.863318 14 6 0 0.887022 3.169236 2.549299 15 1 0 0.897439 3.921716 3.347098 16 1 0 1.682533 3.430978 1.841587 17 1 0 -0.069267 3.261813 2.023830 18 6 0 2.639869 1.561141 4.455551 19 6 0 3.846089 2.126265 3.997461 20 6 0 4.970636 2.216188 4.818558 21 6 0 4.916062 1.741935 6.130807 22 6 0 3.732912 1.180093 6.611425 23 6 0 2.612912 1.091980 5.781336 24 1 0 1.701630 0.652203 6.180025 25 1 0 3.680711 0.810906 7.632839 26 1 0 5.789651 1.811604 6.774036 27 1 0 5.887961 2.657649 4.436535 28 1 0 3.913876 2.508311 2.980111 29 6 0 -1.377974 0.304756 -0.729976 30 1 0 -2.382974 0.653600 -0.455378 31 1 0 -1.147873 0.755219 -1.705621 32 1 0 -1.422477 -0.781777 -0.863412 33 1 0 -0.272023 1.758354 0.505262 34 1 0 0.319614 -1.244776 0.708338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596820 1.519845 0.000000 4 H 3.035095 2.138497 1.103388 0.000000 5 C 3.814145 2.504037 1.548387 2.135845 0.000000 6 H 4.069671 2.720612 2.192459 2.480753 1.097935 7 H 4.725339 3.470714 2.204221 2.483437 1.094319 8 H 4.020145 2.796102 2.200179 3.068553 1.097202 9 Si 3.432156 2.941583 1.925825 2.471872 2.849087 10 C 3.993336 3.632138 3.126473 4.042696 3.559239 11 H 4.820156 4.626713 4.086081 4.898576 4.570056 12 H 3.425051 3.307087 3.291678 4.281905 3.860815 13 H 4.602769 3.980789 3.383172 4.356383 3.312781 14 C 3.566814 3.740792 3.194761 3.334155 4.520918 15 H 4.610660 4.774926 4.113476 4.260436 5.291411 16 H 3.745848 3.923472 3.350233 3.125003 4.749758 17 H 3.104962 3.646376 3.550513 3.826658 4.954710 18 C 5.192176 4.485540 3.079509 3.205873 3.380991 19 C 5.775921 5.114696 3.684179 3.363298 4.094349 20 C 7.147312 6.416014 4.940165 4.571667 5.081371 21 C 7.927464 7.105343 5.601392 5.446769 5.450465 22 C 7.531585 6.683408 5.235424 5.360646 4.945517 23 C 6.241615 5.442984 4.068021 4.370399 3.922609 24 H 6.223790 5.439416 4.228598 4.775465 3.958699 25 H 8.366388 7.487058 6.081881 6.303367 5.625399 26 H 8.993397 8.148861 6.636322 6.432115 6.401984 27 H 7.742409 7.057928 5.624475 5.075689 5.837278 28 H 5.357779 4.835324 3.543009 2.973642 4.260587 29 C 1.504378 2.531275 3.983980 4.400072 4.989751 30 H 2.163123 3.271142 4.643701 5.190407 5.645787 31 H 2.163021 3.240801 4.610204 4.795443 5.717385 32 H 2.160938 2.674686 4.193600 4.662426 4.895003 33 H 1.089343 2.120754 2.867451 3.167000 4.301590 34 H 2.089835 1.094735 2.207430 2.795420 2.544958 6 7 8 9 10 6 H 0.000000 7 H 1.769993 0.000000 8 H 1.765961 1.770757 0.000000 9 Si 3.839578 3.000832 3.090215 0.000000 10 C 4.576554 3.853226 3.159252 1.892559 0.000000 11 H 5.618497 4.724706 4.192563 2.508090 1.096305 12 H 4.739471 4.413868 3.377232 2.490568 1.095982 13 H 4.312034 3.516914 2.670021 2.523348 1.095951 14 C 5.361016 4.725439 4.868681 1.898932 3.092689 15 H 6.213290 5.342789 5.568528 2.488964 3.366228 16 H 5.453699 4.905183 5.308875 2.526950 4.055309 17 H 5.727848 5.360615 5.181511 2.528107 3.244383 18 C 4.358487 2.859551 3.773274 1.898718 3.109523 19 C 4.877070 3.464989 4.753759 2.880547 4.418987 20 C 5.787226 4.245331 5.720799 4.195709 5.546907 21 C 6.213301 4.503553 5.888078 4.730521 5.685920 22 C 5.824317 4.057743 5.138953 4.214164 4.751314 23 C 4.918204 3.230882 4.035361 2.906222 3.370628 24 H 4.994073 3.433412 3.769846 3.036441 2.848876 25 H 6.486117 4.732980 5.662601 5.061786 5.282713 26 H 7.098949 5.402848 6.839184 5.817582 6.729634 27 H 6.426591 5.017681 6.582625 5.034708 6.520638 28 H 4.922466 3.822464 5.054745 2.993483 4.772172 29 C 5.042972 5.994061 5.061394 4.887337 5.156411 30 H 5.826988 6.639784 5.555447 5.208922 5.150458 31 H 5.687223 6.677582 5.937830 5.548189 6.045788 32 H 4.761548 5.962287 4.885100 5.372454 5.536408 33 H 4.730763 5.056891 4.573820 3.148149 3.870170 34 H 2.390457 3.618977 2.685878 3.825481 4.272145 11 12 13 14 15 11 H 0.000000 12 H 1.771517 0.000000 13 H 1.770323 1.766044 0.000000 14 C 3.236344 3.360815 4.058486 0.000000 15 H 3.151413 3.795304 4.325834 1.096731 0.000000 16 H 4.288228 4.317772 4.942092 1.096450 1.767416 17 H 3.389871 3.155303 4.297877 1.095069 1.766644 18 C 3.378946 4.054120 3.306477 3.048317 3.136406 19 C 4.659368 5.281289 4.692955 3.455580 3.512997 20 C 5.681873 6.494431 5.672518 4.767991 4.654563 21 C 5.719391 6.728837 5.601384 5.576518 5.352552 22 C 4.743273 5.830556 4.512420 5.343842 5.119788 23 C 3.458893 4.442149 3.201179 4.211858 4.108012 24 H 2.887378 3.917636 2.446889 4.492351 4.400217 25 H 5.190646 6.364607 4.884362 6.261692 5.982584 26 H 6.718964 7.785124 6.594150 6.612665 6.334841 27 H 6.662838 7.423028 6.702656 5.369615 5.262133 28 H 5.081981 5.476625 5.207859 3.127981 3.351311 29 C 5.947706 4.372403 5.708367 4.908065 5.906136 30 H 5.814472 4.224058 5.756274 5.103860 5.991704 31 H 6.792158 5.318746 6.665862 5.298360 6.303965 32 H 6.427950 4.751455 5.899620 5.708843 6.725567 33 H 4.510904 3.394223 4.683987 2.740815 3.758166 34 H 5.330443 3.886742 4.389129 4.816077 5.830058 16 17 18 19 20 16 H 0.000000 17 H 1.769359 0.000000 18 C 3.353445 4.018080 0.000000 19 C 3.321301 4.529315 1.408608 0.000000 20 C 4.598879 5.857000 2.448129 1.395311 0.000000 21 C 5.630807 6.635571 2.832000 2.417379 1.396386 22 C 5.658789 6.311589 2.446984 2.782239 2.412431 23 C 4.675269 5.101089 1.406607 2.402640 2.783819 24 H 5.152088 5.217289 2.163394 3.396344 3.871181 25 H 6.663039 7.178458 3.426567 3.869560 3.399839 26 H 6.619656 7.680786 3.919085 3.403794 2.158325 27 H 5.001741 6.455596 3.428234 2.155086 1.087343 28 H 2.669541 4.165053 2.167291 1.088832 2.140552 29 C 5.074732 4.247393 6.679166 7.277183 8.645499 30 H 5.433068 4.278141 7.083065 7.797291 9.183227 31 H 5.268166 4.621170 7.277124 7.703542 9.062863 32 H 5.891130 5.149559 7.091071 7.735798 9.063358 33 H 2.898918 2.146520 4.911496 5.411992 6.804382 34 H 5.000448 4.710742 5.224784 5.883730 7.106630 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418486 1.396858 0.000000 24 H 3.394483 2.142634 1.087562 0.000000 25 H 2.156155 1.087341 2.155751 2.460206 0.000000 26 H 1.087085 2.157643 3.405141 4.290568 2.487281 27 H 2.157239 3.399640 3.871144 4.958522 4.301020 28 H 3.393905 3.870833 3.397846 4.310293 4.958167 29 C 9.420760 8.987966 7.677504 7.573163 9.786887 30 H 9.891322 9.360607 8.002978 7.791828 10.110009 31 H 9.957637 9.652763 8.385191 8.385326 10.513095 32 H 9.770635 9.289788 7.996749 7.837497 10.038199 33 H 7.652664 7.325239 6.050113 6.109159 8.205128 34 H 7.710445 7.237198 6.037793 5.953811 7.966902 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289265 2.457739 0.000000 29 C 10.485974 9.220778 6.828184 0.000000 30 H 10.972566 9.816078 7.408973 1.098690 0.000000 31 H 11.006806 9.531436 7.116933 1.098975 1.760371 32 H 10.819937 9.662380 7.353504 1.095600 1.774641 33 H 8.720336 7.362679 4.920272 2.204969 2.568935 34 H 8.720978 7.754667 5.671450 2.711383 3.501720 31 32 33 34 31 H 0.000000 32 H 1.774001 0.000000 33 H 2.580968 3.106296 0.000000 34 H 3.461314 2.391578 3.067583 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2620440 0.3021191 0.2980250 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5341916185 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000817 0.000237 0.000742 Rot= 1.000000 -0.000055 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936942494 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011298327 -0.011127887 0.007096756 2 6 -0.012100717 0.011430384 -0.006323022 3 6 0.000625358 -0.001480689 -0.001284235 4 1 -0.000494644 0.001535028 0.000053905 5 6 -0.000104194 -0.000053912 -0.000097713 6 1 -0.000002979 -0.000024393 -0.000009915 7 1 -0.000000513 0.000051341 -0.000055230 8 1 0.000022097 0.000024367 0.000001978 9 14 -0.000181625 0.000154780 -0.000031834 10 6 -0.000035826 -0.000039745 -0.000071864 11 1 0.000092161 -0.000058988 0.000104631 12 1 0.000003659 0.000126293 -0.000002563 13 1 -0.000044816 -0.000081937 -0.000096918 14 6 0.000004058 -0.000038733 -0.000041447 15 1 0.000070380 -0.000004820 -0.000004347 16 1 -0.000033417 -0.000024194 -0.000050566 17 1 -0.000034912 -0.000017395 0.000046904 18 6 0.000004948 -0.000110248 -0.000001290 19 6 0.000018463 -0.000038818 -0.000016595 20 6 -0.000003456 0.000018634 0.000004238 21 6 0.000004082 -0.000000387 0.000002426 22 6 -0.000007132 0.000010281 0.000010650 23 6 -0.000060365 0.000146268 0.000062636 24 1 0.000008372 -0.000031111 -0.000011346 25 1 -0.000001280 -0.000003828 -0.000000083 26 1 -0.000003651 0.000005406 0.000003712 27 1 -0.000000432 -0.000002553 0.000001279 28 1 0.000005264 -0.000015800 -0.000005884 29 6 0.000812145 -0.000568159 0.000736872 30 1 0.000024680 -0.000002826 0.000131420 31 1 0.000074756 0.000077344 0.000016631 32 1 -0.000016091 0.000001674 -0.000084095 33 1 0.000466383 -0.000578022 0.000298662 34 1 -0.000409086 0.000722645 -0.000383753 ------------------------------------------------------------------- Cartesian Forces: Max 0.012100717 RMS 0.002483277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019334714 RMS 0.001477106 Search for a local minimum. Step number 80 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846466 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01933 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84020 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87209 -0.00111 0.00000 -0.00288 -0.00288 2.86921 R5 2.06875 -0.00056 0.00000 -0.00146 -0.00146 2.06729 R6 2.08510 0.00003 0.00000 0.00007 0.00007 2.08517 R7 2.92603 -0.00009 0.00000 -0.00023 -0.00023 2.92580 R8 3.63928 -0.00004 0.00000 -0.00011 -0.00011 3.63917 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07485 R10 2.06796 -0.00003 0.00000 -0.00008 -0.00008 2.06789 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57642 -0.00004 0.00000 -0.00009 -0.00009 3.57633 R13 3.58846 -0.00006 0.00000 -0.00015 -0.00015 3.58832 R14 3.58806 0.00000 0.00000 0.00001 0.00001 3.58807 R15 2.07172 0.00000 0.00000 0.00001 0.00001 2.07172 R16 2.07111 -0.00002 0.00000 -0.00005 -0.00005 2.07105 R17 2.07105 0.00001 0.00000 0.00003 0.00003 2.07108 R18 2.07252 -0.00001 0.00000 -0.00002 -0.00002 2.07250 R19 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 R20 2.06938 0.00001 0.00000 0.00002 0.00002 2.06940 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65810 0.00001 0.00000 0.00003 0.00003 2.65813 R23 2.63676 0.00000 0.00000 0.00000 0.00000 2.63676 R24 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63879 0.00000 0.00000 0.00001 0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00001 0.00000 0.00001 0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05520 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07622 0.00001 0.00000 0.00003 0.00003 2.07625 R33 2.07676 0.00003 0.00000 0.00008 0.00008 2.07684 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17262 -0.00082 0.00000 -0.00212 -0.00212 2.17050 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01621 0.00107 0.00000 0.00277 0.00277 2.01897 A4 2.25317 -0.00047 0.00000 -0.00123 -0.00123 2.25194 A5 2.03675 -0.00050 0.00000 -0.00130 -0.00130 2.03545 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88789 0.00007 0.00000 0.00016 0.00016 1.88804 A8 1.90926 0.00005 0.00000 -0.00024 -0.00024 1.90901 A9 2.03755 -0.00026 0.00000 -0.00034 -0.00034 2.03720 A10 1.85158 0.00042 0.00000 0.00001 0.00001 1.85159 A11 1.85310 -0.00042 0.00000 -0.00010 -0.00010 1.85300 A12 1.91473 0.00020 0.00000 0.00055 0.00055 1.91529 A13 1.93273 0.00003 0.00000 0.00008 0.00008 1.93282 A14 1.95288 -0.00009 0.00000 -0.00024 -0.00024 1.95264 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87941 0.00002 0.00000 0.00006 0.00006 1.87947 A17 1.86963 0.00000 0.00000 -0.00001 -0.00001 1.86962 A18 1.88151 0.00004 0.00000 0.00010 0.00010 1.88161 A19 1.91856 0.00002 0.00000 0.00005 0.00005 1.91861 A20 1.97727 -0.00007 0.00000 -0.00017 -0.00017 1.97710 A21 1.87198 0.00001 0.00000 0.00004 0.00004 1.87201 A22 1.90785 0.00003 0.00000 0.00008 0.00008 1.90793 A23 1.92344 -0.00002 0.00000 -0.00005 -0.00005 1.92339 A24 1.86357 0.00002 0.00000 0.00006 0.00006 1.86362 A25 1.94242 -0.00001 0.00000 -0.00002 -0.00002 1.94240 A26 1.92015 -0.00004 0.00000 -0.00011 -0.00011 1.92004 A27 1.96269 0.00001 0.00000 0.00003 0.00003 1.96272 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87372 0.00001 0.00000 0.00004 0.00004 1.87375 A31 1.91006 0.00000 0.00000 0.00000 0.00000 1.91006 A32 1.95928 0.00001 0.00000 0.00002 0.00002 1.95930 A33 1.96210 -0.00005 0.00000 -0.00012 -0.00012 1.96198 A34 1.87428 0.00000 0.00000 0.00000 0.00000 1.87429 A35 1.87481 0.00003 0.00000 0.00008 0.00008 1.87488 A36 1.87935 0.00001 0.00000 0.00004 0.00004 1.87938 A37 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10168 A38 2.13636 0.00000 0.00000 0.00000 0.00000 2.13636 A39 2.04513 0.00000 0.00000 0.00000 0.00000 2.04514 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A41 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09840 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A54 2.07088 0.00000 0.00000 0.00001 0.00001 2.07089 A55 1.94516 -0.00017 0.00000 -0.00044 -0.00044 1.94472 A56 1.94471 -0.00014 0.00000 -0.00035 -0.00035 1.94436 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88406 0.00002 0.00000 0.00005 0.00005 1.88411 A60 1.88271 0.00001 0.00000 0.00002 0.00002 1.88274 D1 3.11995 -0.00030 0.00000 0.00001 0.00001 3.11996 D2 -0.02461 0.00032 0.00000 0.00004 0.00004 -0.02458 D3 0.01157 -0.00032 0.00000 -0.00003 -0.00003 0.01154 D4 -3.13299 0.00030 0.00000 -0.00001 -0.00001 -3.13300 D5 2.15539 -0.00002 0.00000 -0.00005 -0.00005 2.15534 D6 -2.05510 -0.00007 0.00000 -0.00017 -0.00017 -2.05527 D7 0.04913 -0.00004 0.00000 -0.00009 -0.00009 0.04903 D8 -1.01809 -0.00002 0.00000 -0.00006 -0.00006 -1.01815 D9 1.05461 -0.00007 0.00000 -0.00018 -0.00018 1.05442 D10 -3.12435 -0.00004 0.00000 -0.00011 -0.00011 -3.12446 D11 -1.39626 0.00119 0.00000 0.00000 0.00000 -1.39626 D12 2.87749 0.00063 0.00000 0.00004 0.00004 2.87753 D13 0.69082 0.00052 0.00000 -0.00024 -0.00024 0.69059 D14 1.74824 0.00058 0.00000 -0.00002 -0.00002 1.74822 D15 -0.26119 0.00003 0.00000 0.00002 0.00002 -0.26118 D16 -2.44786 -0.00009 0.00000 -0.00026 -0.00026 -2.44812 D17 0.96756 0.00016 0.00000 0.00009 0.00009 0.96764 D18 3.06445 0.00015 0.00000 0.00006 0.00006 3.06451 D19 -1.11123 0.00013 0.00000 0.00003 0.00003 -1.11120 D20 -1.06503 -0.00017 0.00000 0.00002 0.00002 -1.06500 D21 1.03187 -0.00018 0.00000 -0.00001 -0.00001 1.03186 D22 3.13937 -0.00019 0.00000 -0.00004 -0.00004 3.13933 D23 -3.05966 0.00001 0.00000 -0.00013 -0.00013 -3.05978 D24 -0.96277 -0.00001 0.00000 -0.00016 -0.00016 -0.96292 D25 1.14474 -0.00002 0.00000 -0.00019 -0.00019 1.14455 D26 1.04868 0.00012 0.00000 -0.00009 -0.00009 1.04859 D27 -1.09137 0.00011 0.00000 -0.00011 -0.00011 -1.09147 D28 3.13996 0.00011 0.00000 -0.00010 -0.00010 3.13985 D29 -3.12888 -0.00028 0.00000 -0.00018 -0.00018 -3.12906 D30 1.01426 -0.00029 0.00000 -0.00020 -0.00020 1.01405 D31 -1.03761 -0.00029 0.00000 -0.00020 -0.00020 -1.03780 D32 -1.13523 0.00008 0.00000 0.00004 0.00004 -1.13519 D33 3.00791 0.00007 0.00000 0.00002 0.00002 3.00793 D34 0.95605 0.00007 0.00000 0.00002 0.00002 0.95607 D35 -3.07222 -0.00007 0.00000 -0.00017 -0.00017 -3.07239 D36 -0.98767 -0.00006 0.00000 -0.00016 -0.00016 -0.98783 D37 1.09991 -0.00007 0.00000 -0.00017 -0.00017 1.09974 D38 -0.89169 -0.00012 0.00000 -0.00030 -0.00030 -0.89199 D39 1.19286 -0.00011 0.00000 -0.00029 -0.00029 1.19257 D40 -3.00275 -0.00012 0.00000 -0.00030 -0.00030 -3.00305 D41 1.15129 -0.00008 0.00000 -0.00021 -0.00021 1.15107 D42 -3.04735 -0.00008 0.00000 -0.00020 -0.00020 -3.04755 D43 -0.95977 -0.00008 0.00000 -0.00021 -0.00021 -0.95999 D44 -2.91996 0.00004 0.00000 0.00011 0.00011 -2.91985 D45 -0.84066 0.00005 0.00000 0.00013 0.00013 -0.84053 D46 1.28147 0.00004 0.00000 0.00010 0.00010 1.28157 D47 1.21724 0.00004 0.00000 0.00011 0.00011 1.21735 D48 -2.98664 0.00005 0.00000 0.00012 0.00012 -2.98652 D49 -0.86450 0.00004 0.00000 0.00009 0.00009 -0.86441 D50 -0.86320 0.00004 0.00000 0.00009 0.00009 -0.86310 D51 1.21611 0.00004 0.00000 0.00011 0.00011 1.21621 D52 -2.94495 0.00003 0.00000 0.00008 0.00008 -2.94487 D53 1.24797 -0.00008 0.00000 -0.00021 -0.00021 1.24776 D54 -1.88816 -0.00012 0.00000 -0.00032 -0.00032 -1.88848 D55 -2.94706 -0.00006 0.00000 -0.00016 -0.00016 -2.94722 D56 0.20000 -0.00010 0.00000 -0.00027 -0.00027 0.19973 D57 -0.87676 -0.00002 0.00000 -0.00006 -0.00006 -0.87682 D58 2.27029 -0.00006 0.00000 -0.00017 -0.00017 2.27013 D59 -3.13354 -0.00004 0.00000 -0.00010 -0.00010 -3.13364 D60 0.01107 -0.00004 0.00000 -0.00010 -0.00010 0.01097 D61 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13558 0.00004 0.00000 0.00010 0.00010 3.13569 D64 -0.01047 0.00005 0.00000 0.00012 0.00012 -0.01035 D65 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00072 D66 3.13642 0.00000 0.00000 0.00001 0.00001 3.13643 D67 -0.00255 0.00000 0.00000 -0.00001 -0.00001 -0.00255 D68 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 D69 3.13607 0.00000 0.00000 0.00000 0.00000 3.13606 D70 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00307 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D72 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13998 D73 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D74 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00085 D75 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D76 -3.13853 0.00000 0.00000 -0.00001 -0.00001 -3.13853 D77 -3.14109 0.00000 0.00000 -0.00001 -0.00001 -3.14110 D78 0.00144 0.00000 0.00000 -0.00001 -0.00001 0.00143 D79 -0.00176 0.00000 0.00000 0.00000 0.00000 -0.00176 D80 -3.13894 0.00000 0.00000 -0.00001 -0.00001 -3.13895 D81 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D82 0.00171 0.00000 0.00000 -0.00001 -0.00001 0.00170 Item Value Threshold Converged? Maximum Force 0.019335 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.029442 0.001800 NO RMS Displacement 0.008459 0.001200 NO Predicted change in Energy=-1.555351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346593 0.682727 0.320245 2 6 0 0.443249 -0.179106 0.951477 3 6 0 1.517932 0.092039 1.989185 4 1 0 2.428684 0.424937 1.462633 5 6 0 1.892439 -1.232008 2.698954 6 1 0 2.196352 -1.992682 1.967834 7 1 0 2.719831 -1.097704 3.402394 8 1 0 1.041083 -1.641901 3.256596 9 14 0 1.131898 1.447085 3.301971 10 6 0 -0.410316 0.968347 4.288875 11 1 0 -0.691450 1.757693 4.995833 12 1 0 -1.255780 0.809591 3.609830 13 1 0 -0.271423 0.043286 4.859939 14 6 0 0.885181 3.172750 2.549068 15 1 0 0.896475 3.924388 3.347635 16 1 0 1.680554 3.434679 1.841260 17 1 0 -0.071302 3.266411 2.024127 18 6 0 2.637603 1.561463 4.453022 19 6 0 3.844097 2.126167 3.995100 20 6 0 4.968955 2.214516 4.815946 21 6 0 4.914433 1.739067 6.127772 22 6 0 3.731020 1.177606 6.608221 23 6 0 2.610701 1.091067 5.778384 24 1 0 1.699228 0.651552 6.176925 25 1 0 3.678865 0.807493 7.629302 26 1 0 5.788262 1.807515 6.770804 27 1 0 5.886481 2.655681 4.434063 28 1 0 3.911853 2.509124 2.978088 29 6 0 -1.365087 0.298051 -0.715905 30 1 0 -2.369764 0.646804 -0.439952 31 1 0 -1.135368 0.749683 -1.691146 32 1 0 -1.409916 -0.788322 -0.850636 33 1 0 -0.257248 1.749042 0.520841 34 1 0 0.312946 -1.236413 0.702724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571133 1.518322 0.000000 4 H 3.012253 2.137312 1.103425 0.000000 5 C 3.786519 2.502484 1.548265 2.135770 0.000000 6 H 4.042144 2.719450 2.192435 2.480744 1.097964 7 H 4.698141 3.468954 2.203908 2.483118 1.094278 8 H 3.993957 2.794771 2.200060 3.068478 1.097171 9 Si 3.414801 2.939993 1.925767 2.471761 2.849490 10 C 3.979405 3.630901 3.126441 4.042630 3.559788 11 H 4.809948 4.625532 4.086038 4.898466 4.570607 12 H 3.415272 3.306215 3.291633 4.281785 3.861231 13 H 4.585123 3.979483 3.383105 4.356366 3.313387 14 C 3.561619 3.739323 3.194468 3.333649 4.520943 15 H 4.606373 4.773432 4.113210 4.259935 5.291611 16 H 3.741129 3.922000 3.349861 3.124356 4.749579 17 H 3.107157 3.645124 3.550144 3.826118 4.954537 18 C 5.172760 4.483926 3.079507 3.205895 3.381642 19 C 5.757600 5.113090 3.684076 3.363177 4.094667 20 C 7.128306 6.414481 4.940147 4.571682 5.081844 21 C 7.907061 7.103865 5.601501 5.446962 5.451286 22 C 7.510691 6.681980 5.235619 5.360938 4.946614 23 C 6.221223 5.441527 4.068198 4.370648 3.923706 24 H 6.203794 5.438087 4.228841 4.775773 3.959977 25 H 8.345190 7.485715 6.082140 6.303737 5.626652 26 H 8.972809 8.147417 6.636449 6.432337 6.402820 27 H 7.724458 7.056429 5.624403 5.075625 5.837559 28 H 5.341743 4.833731 3.542752 2.973252 4.260519 29 C 1.502968 2.505578 3.958756 4.376623 4.961231 30 H 2.161576 3.245188 4.617645 5.166639 5.616852 31 H 2.161560 3.215298 4.584467 4.770142 5.689261 32 H 2.160001 2.655744 4.172758 4.643066 4.868469 33 H 1.088692 2.096164 2.837774 3.139181 4.272234 34 H 2.065038 1.093963 2.207206 2.795334 2.545535 6 7 8 9 10 6 H 0.000000 7 H 1.770023 0.000000 8 H 1.765956 1.770764 0.000000 9 Si 3.839920 3.001261 3.090654 0.000000 10 C 4.577078 3.853860 3.159993 1.892510 0.000000 11 H 5.619030 4.725376 4.193312 2.508036 1.096309 12 H 4.739841 4.414327 3.377894 2.490418 1.095954 13 H 4.312697 3.517655 2.670813 2.523336 1.095966 14 C 5.360848 4.725556 4.868857 1.898855 3.092674 15 H 6.213312 5.343129 5.568912 2.488883 3.366277 16 H 5.453285 4.905072 5.308838 2.526901 4.055287 17 H 5.727433 5.360554 5.181497 2.527948 3.244243 18 C 4.359222 2.860376 3.773838 1.898723 3.109428 19 C 4.877478 3.465345 4.754010 2.880556 4.418923 20 C 5.787883 4.245879 5.721163 4.195721 5.546828 21 C 6.214419 4.504578 5.888755 4.730536 5.685816 22 C 5.825730 4.059170 5.139920 4.214184 4.751192 23 C 4.919501 3.232330 4.036364 2.906240 3.370496 24 H 4.995554 3.435048 3.771129 3.036462 2.848731 25 H 6.487761 4.734582 5.663743 5.061809 5.282588 26 H 7.100130 5.403864 6.839872 5.817597 6.729528 27 H 6.427022 5.017958 6.582820 5.034719 6.520570 28 H 4.922380 3.822324 5.054691 2.993489 4.772139 29 C 5.013358 5.966161 5.033272 4.868114 5.138940 30 H 5.797735 6.611422 5.525985 5.186914 5.128804 31 H 5.657655 6.649778 5.910733 5.527936 6.027782 32 H 4.732802 5.936227 4.858533 5.357425 5.522649 33 H 4.702599 5.026958 4.546264 3.123394 3.851103 34 H 2.391581 3.619469 2.686422 3.824648 4.271364 11 12 13 14 15 11 H 0.000000 12 H 1.771545 0.000000 13 H 1.770334 1.766056 0.000000 14 C 3.236481 3.360573 4.058497 0.000000 15 H 3.151608 3.795117 4.325969 1.096721 0.000000 16 H 4.288358 4.317520 4.942083 1.096456 1.767416 17 H 3.389963 3.154902 4.297721 1.095078 1.766692 18 C 3.378719 4.053975 3.306490 3.048322 3.136370 19 C 4.659230 5.281150 4.692957 3.455652 3.513016 20 C 5.681657 6.494294 5.672543 4.768035 4.654534 21 C 5.719052 6.728706 5.601444 5.576508 5.352455 22 C 4.742840 5.830434 4.512508 5.343793 5.119656 23 C 3.458464 4.442019 3.201254 4.211806 4.107897 24 H 2.886844 3.917528 2.447020 4.492267 4.400085 25 H 5.190153 6.364502 4.884482 6.261620 5.982425 26 H 6.718606 7.784995 6.594217 6.612649 6.334731 27 H 6.662667 7.422890 6.702668 5.369690 5.262138 28 H 5.081963 5.476490 5.207833 3.128131 3.351424 29 C 5.933658 4.357247 5.687797 4.897718 5.897231 30 H 5.796428 4.203354 5.732025 5.090119 5.979690 31 H 6.777082 5.302681 6.645458 5.285195 6.292571 32 H 6.417133 4.740552 5.882041 5.702240 6.719714 33 H 4.496016 3.379568 4.662357 2.728698 3.748862 34 H 5.329566 3.885653 4.388798 4.814266 5.828373 16 17 18 19 20 16 H 0.000000 17 H 1.769393 0.000000 18 C 3.353533 4.018027 0.000000 19 C 3.321468 4.529375 1.408620 0.000000 20 C 4.599037 5.857041 2.448141 1.395313 0.000000 21 C 5.630920 6.635528 2.832011 2.417386 1.396393 22 C 5.658861 6.311472 2.446996 2.782257 2.412450 23 C 4.675322 5.100952 1.406620 2.402665 2.783844 24 H 5.152100 5.217087 2.163406 3.396368 3.871206 25 H 6.663092 7.178302 3.426580 3.869577 3.399856 26 H 6.619769 7.680743 3.919096 3.403800 2.158329 27 H 5.001929 6.455692 3.428247 2.155088 1.087343 28 H 2.669781 4.165219 2.167304 1.088834 2.140556 29 C 5.064924 4.241794 6.658494 7.257490 8.625213 30 H 5.420447 4.268133 7.060561 7.776263 9.161822 31 H 5.255141 4.611877 7.255694 7.682654 9.041612 32 H 5.884814 5.147525 7.073379 7.718811 9.045285 33 H 2.887897 2.144027 4.886450 5.388295 6.780692 34 H 4.998571 4.708416 5.224641 5.883512 7.106752 21 22 23 24 25 21 C 0.000000 22 C 1.395183 0.000000 23 C 2.418503 1.396865 0.000000 24 H 3.394502 2.142645 1.087562 0.000000 25 H 2.156166 1.087341 2.155756 2.460219 0.000000 26 H 1.087085 2.157652 3.405157 4.290588 2.487292 27 H 2.157245 3.399659 3.871169 4.958547 4.301037 28 H 3.393915 3.870853 3.397873 4.310318 4.958188 29 C 9.399191 8.965865 7.655818 7.551562 9.764398 30 H 9.868513 9.336919 7.979355 7.767868 10.085861 31 H 9.935514 9.630386 8.363220 8.363678 10.490516 32 H 9.751064 9.269770 7.977554 7.818352 10.017568 33 H 7.627847 7.299933 6.024933 6.084700 8.179836 34 H 7.710921 7.237790 6.038143 5.954248 7.967713 26 27 28 29 30 26 H 0.000000 27 H 2.487849 0.000000 28 H 4.289273 2.457742 0.000000 29 C 10.464210 9.201403 6.810325 0.000000 30 H 10.949687 9.795774 7.389855 1.098706 0.000000 31 H 10.984547 9.510908 7.097311 1.099016 1.760626 32 H 10.799930 9.645030 7.338495 1.095613 1.774699 33 H 8.695611 7.340347 4.898693 2.205045 2.569197 34 H 8.721593 7.754713 5.670843 2.680090 3.471188 31 32 33 34 31 H 0.000000 32 H 1.774061 0.000000 33 H 2.581221 3.106093 0.000000 34 H 3.431152 2.362619 3.044856 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2628573 0.3030687 0.2989821 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6249312720 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000325 -0.000730 Rot= 1.000000 0.000064 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937167327 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004851639 0.006730409 -0.005952344 2 6 0.004066441 -0.006556548 0.006707502 3 6 0.001669774 -0.001904238 -0.000391483 4 1 -0.000506820 0.001467433 0.000078915 5 6 0.000122674 0.000062729 0.000070513 6 1 -0.000022604 0.000006658 -0.000000010 7 1 0.000019393 -0.000033658 0.000010493 8 1 -0.000001238 -0.000000049 0.000018711 9 14 0.000036163 0.000006893 0.000027330 10 6 -0.000026593 -0.000024207 -0.000053975 11 1 0.000071585 -0.000065016 0.000095054 12 1 -0.000055443 0.000127623 0.000018893 13 1 -0.000042115 -0.000073729 -0.000116329 14 6 -0.000021011 0.000006488 -0.000008227 15 1 0.000064727 0.000013619 -0.000007063 16 1 -0.000039290 -0.000030686 -0.000048132 17 1 -0.000026069 0.000041773 0.000059234 18 6 -0.000001383 -0.000090956 0.000013879 19 6 0.000009176 -0.000039032 -0.000007971 20 6 -0.000008277 0.000013732 0.000008555 21 6 -0.000004520 -0.000002963 0.000000767 22 6 -0.000003864 0.000011848 0.000001949 23 6 -0.000050214 0.000154423 0.000049159 24 1 0.000008193 -0.000030944 -0.000010605 25 1 -0.000000706 -0.000004063 0.000000122 26 1 -0.000003673 0.000005221 0.000004179 27 1 0.000000062 -0.000002645 0.000001481 28 1 0.000005239 -0.000017195 -0.000003899 29 6 -0.000490794 0.000329367 -0.000409190 30 1 -0.000024297 -0.000058593 -0.000045417 31 1 -0.000078673 0.000014487 0.000005996 32 1 0.000061915 0.000004924 -0.000003978 33 1 -0.000218544 0.000344741 -0.000225484 34 1 0.000342422 -0.000407847 0.000111377 ------------------------------------------------------------------- Cartesian Forces: Max 0.006730409 RMS 0.001465154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011256362 RMS 0.000868110 Search for a local minimum. Step number 81 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847571 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01126 0.00000 0.05000 0.05000 2.56061 R2 2.84020 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86921 0.00065 0.00000 0.00288 0.00288 2.87209 R5 2.06729 0.00033 0.00000 0.00146 0.00146 2.06875 R6 2.08517 -0.00001 0.00000 -0.00007 -0.00007 2.08511 R7 2.92580 0.00005 0.00000 0.00021 0.00021 2.92601 R8 3.63917 0.00003 0.00000 0.00011 0.00011 3.63929 R9 2.07485 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06789 0.00002 0.00000 0.00008 0.00008 2.06796 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57633 0.00002 0.00000 0.00009 0.00009 3.57641 R13 3.58832 0.00003 0.00000 0.00016 0.00016 3.58847 R14 3.58807 0.00000 0.00000 -0.00001 -0.00001 3.58805 R15 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07172 R16 2.07105 0.00001 0.00000 0.00005 0.00005 2.07110 R17 2.07108 -0.00001 0.00000 -0.00002 -0.00002 2.07105 R18 2.07250 0.00000 0.00000 0.00002 0.00002 2.07252 R19 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07199 R20 2.06940 0.00000 0.00000 -0.00001 -0.00001 2.06939 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66188 R22 2.65813 -0.00001 0.00000 -0.00003 -0.00003 2.65810 R23 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63675 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63880 0.00000 0.00000 -0.00001 -0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07625 -0.00001 0.00000 -0.00003 -0.00003 2.07623 R33 2.07684 -0.00002 0.00000 -0.00008 -0.00008 2.07676 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17050 0.00048 0.00000 0.00213 0.00213 2.17263 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01897 -0.00062 0.00000 -0.00277 -0.00277 2.01620 A4 2.25194 0.00028 0.00000 0.00122 0.00122 2.25316 A5 2.03545 0.00030 0.00000 0.00131 0.00131 2.03676 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88804 -0.00004 0.00000 -0.00019 -0.00019 1.88785 A8 1.90901 0.00021 0.00000 0.00028 0.00028 1.90929 A9 2.03720 -0.00006 0.00000 0.00033 0.00033 2.03754 A10 1.85159 0.00042 0.00000 0.00005 0.00005 1.85164 A11 1.85300 -0.00038 0.00000 0.00001 0.00001 1.85301 A12 1.91529 -0.00013 0.00000 -0.00050 -0.00050 1.91478 A13 1.93282 -0.00002 0.00000 -0.00008 -0.00008 1.93274 A14 1.95264 0.00005 0.00000 0.00024 0.00024 1.95288 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87947 -0.00001 0.00000 -0.00005 -0.00005 1.87942 A17 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A18 1.88161 -0.00002 0.00000 -0.00010 -0.00010 1.88151 A19 1.91861 0.00000 0.00000 0.00000 0.00000 1.91862 A20 1.97710 0.00003 0.00000 0.00011 0.00011 1.97721 A21 1.87201 0.00000 0.00000 -0.00002 -0.00002 1.87199 A22 1.90793 -0.00001 0.00000 -0.00004 -0.00004 1.90789 A23 1.92339 0.00000 0.00000 0.00002 0.00002 1.92340 A24 1.86362 -0.00002 0.00000 -0.00007 -0.00007 1.86355 A25 1.94240 0.00001 0.00000 0.00003 0.00003 1.94243 A26 1.92004 0.00003 0.00000 0.00013 0.00013 1.92017 A27 1.96272 -0.00001 0.00000 -0.00007 -0.00007 1.96265 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87375 -0.00001 0.00000 -0.00003 -0.00003 1.87372 A31 1.91006 0.00001 0.00000 0.00003 0.00003 1.91009 A32 1.95930 -0.00001 0.00000 -0.00006 -0.00006 1.95925 A33 1.96198 0.00003 0.00000 0.00014 0.00014 1.96212 A34 1.87429 0.00000 0.00000 -0.00001 -0.00001 1.87428 A35 1.87488 -0.00002 0.00000 -0.00007 -0.00007 1.87481 A36 1.87938 -0.00001 0.00000 -0.00004 -0.00004 1.87934 A37 2.10168 0.00000 0.00000 0.00002 0.00002 2.10170 A38 2.13636 0.00000 0.00000 -0.00002 -0.00002 2.13634 A39 2.04514 0.00000 0.00000 0.00000 0.00000 2.04513 A40 2.12308 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09031 0.00000 0.00000 -0.00001 -0.00001 2.09031 A54 2.07089 0.00000 0.00000 0.00000 0.00000 2.07088 A55 1.94472 0.00010 0.00000 0.00045 0.00045 1.94516 A56 1.94436 0.00008 0.00000 0.00035 0.00035 1.94471 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88411 -0.00001 0.00000 -0.00006 -0.00006 1.88406 A60 1.88274 0.00000 0.00000 -0.00002 -0.00002 1.88271 D1 3.11996 -0.00033 0.00000 -0.00011 -0.00011 3.11985 D2 -0.02458 0.00033 0.00000 0.00013 0.00013 -0.02445 D3 0.01154 -0.00034 0.00000 -0.00017 -0.00017 0.01137 D4 -3.13300 0.00032 0.00000 0.00007 0.00007 -3.13293 D5 2.15534 -0.00007 0.00000 -0.00030 -0.00030 2.15504 D6 -2.05527 -0.00004 0.00000 -0.00018 -0.00018 -2.05545 D7 0.04903 -0.00006 0.00000 -0.00025 -0.00025 0.04878 D8 -1.01815 -0.00004 0.00000 -0.00019 -0.00019 -1.01834 D9 1.05442 -0.00002 0.00000 -0.00007 -0.00007 1.05435 D10 -3.12446 -0.00003 0.00000 -0.00014 -0.00014 -3.12460 D11 -1.39626 0.00118 0.00000 0.00000 0.00000 -1.39626 D12 2.87753 0.00059 0.00000 -0.00010 -0.00010 2.87742 D13 0.69059 0.00063 0.00000 0.00008 0.00008 0.69067 D14 1.74822 0.00053 0.00000 -0.00024 -0.00024 1.74798 D15 -0.26118 -0.00006 0.00000 -0.00034 -0.00034 -0.26152 D16 -2.44812 -0.00002 0.00000 -0.00016 -0.00016 -2.44827 D17 0.96764 0.00008 0.00000 -0.00019 -0.00019 0.96746 D18 3.06451 0.00009 0.00000 -0.00015 -0.00015 3.06436 D19 -1.11120 0.00010 0.00000 -0.00013 -0.00013 -1.11133 D20 -1.06500 -0.00021 0.00000 -0.00013 -0.00013 -1.06513 D21 1.03186 -0.00020 0.00000 -0.00009 -0.00009 1.03177 D22 3.13933 -0.00019 0.00000 -0.00007 -0.00007 3.13926 D23 -3.05978 0.00007 0.00000 0.00008 0.00008 -3.05971 D24 -0.96292 0.00008 0.00000 0.00012 0.00012 -0.96281 D25 1.14455 0.00009 0.00000 0.00014 0.00014 1.14469 D26 1.04859 0.00012 0.00000 -0.00013 -0.00013 1.04846 D27 -1.09147 0.00011 0.00000 -0.00017 -0.00017 -1.09164 D28 3.13985 0.00012 0.00000 -0.00013 -0.00013 3.13973 D29 -3.12906 -0.00025 0.00000 -0.00016 -0.00016 -3.12922 D30 1.01405 -0.00026 0.00000 -0.00020 -0.00020 1.01386 D31 -1.03780 -0.00025 0.00000 -0.00016 -0.00016 -1.03796 D32 -1.13519 -0.00001 0.00000 -0.00034 -0.00034 -1.13553 D33 3.00793 -0.00002 0.00000 -0.00037 -0.00037 3.00755 D34 0.95607 -0.00001 0.00000 -0.00033 -0.00033 0.95574 D35 -3.07239 -0.00010 0.00000 -0.00045 -0.00045 -3.07284 D36 -0.98783 -0.00010 0.00000 -0.00044 -0.00044 -0.98827 D37 1.09974 -0.00010 0.00000 -0.00043 -0.00043 1.09930 D38 -0.89199 -0.00007 0.00000 -0.00033 -0.00033 -0.89233 D39 1.19257 -0.00007 0.00000 -0.00032 -0.00032 1.19225 D40 -3.00305 -0.00007 0.00000 -0.00032 -0.00032 -3.00337 D41 1.15107 -0.00010 0.00000 -0.00044 -0.00044 1.15064 D42 -3.04755 -0.00010 0.00000 -0.00042 -0.00042 -3.04798 D43 -0.95999 -0.00009 0.00000 -0.00042 -0.00042 -0.96040 D44 -2.91985 0.00005 0.00000 0.00024 0.00024 -2.91961 D45 -0.84053 0.00005 0.00000 0.00021 0.00021 -0.84032 D46 1.28157 0.00005 0.00000 0.00022 0.00022 1.28179 D47 1.21735 0.00004 0.00000 0.00018 0.00018 1.21753 D48 -2.98652 0.00004 0.00000 0.00016 0.00016 -2.98636 D49 -0.86441 0.00004 0.00000 0.00016 0.00016 -0.86425 D50 -0.86310 0.00005 0.00000 0.00023 0.00023 -0.86288 D51 1.21621 0.00005 0.00000 0.00020 0.00020 1.21642 D52 -2.94487 0.00005 0.00000 0.00021 0.00021 -2.94466 D53 1.24776 -0.00005 0.00000 -0.00021 -0.00021 1.24755 D54 -1.88848 -0.00009 0.00000 -0.00039 -0.00039 -1.88887 D55 -2.94722 -0.00005 0.00000 -0.00021 -0.00021 -2.94743 D56 0.19973 -0.00009 0.00000 -0.00040 -0.00040 0.19933 D57 -0.87682 -0.00007 0.00000 -0.00029 -0.00029 -0.87711 D58 2.27013 -0.00011 0.00000 -0.00047 -0.00047 2.26965 D59 -3.13364 -0.00004 0.00000 -0.00017 -0.00017 -3.13380 D60 0.01097 -0.00004 0.00000 -0.00017 -0.00017 0.01079 D61 0.00287 0.00000 0.00000 0.00001 0.00001 0.00288 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13569 0.00004 0.00000 0.00017 0.00017 3.13586 D64 -0.01035 0.00004 0.00000 0.00020 0.00020 -0.01015 D65 -0.00072 0.00000 0.00000 -0.00001 -0.00001 -0.00072 D66 3.13643 0.00000 0.00000 0.00002 0.00002 3.13645 D67 -0.00255 0.00000 0.00000 -0.00001 -0.00001 -0.00257 D68 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D69 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D70 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D72 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13996 D73 3.13912 0.00000 0.00000 0.00001 0.00001 3.13913 D74 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00083 D75 0.00212 0.00000 0.00000 -0.00001 -0.00001 0.00211 D76 -3.13853 0.00000 0.00000 -0.00001 -0.00001 -3.13854 D77 -3.14110 0.00000 0.00000 -0.00001 -0.00001 -3.14111 D78 0.00143 0.00000 0.00000 -0.00001 -0.00001 0.00142 D79 -0.00176 0.00000 0.00000 0.00001 0.00001 -0.00175 D80 -3.13895 0.00000 0.00000 -0.00002 -0.00002 -3.13897 D81 3.13890 0.00000 0.00000 0.00001 0.00001 3.13891 D82 0.00170 0.00000 0.00000 -0.00002 -0.00002 0.00169 Item Value Threshold Converged? Maximum Force 0.011256 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.029217 0.001800 NO RMS Displacement 0.008482 0.001200 NO Predicted change in Energy=-3.910989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359508 0.690613 0.307651 2 6 0 0.447155 -0.185602 0.953875 3 6 0 1.522113 0.088093 1.992856 4 1 0 2.432747 0.421034 1.466200 5 6 0 1.897549 -1.234556 2.704979 6 1 0 2.202375 -1.996084 1.975172 7 1 0 2.724560 -1.098616 3.408616 8 1 0 1.046297 -1.644311 3.262942 9 14 0 1.134714 1.444391 3.304034 10 6 0 -0.407641 0.965790 4.290873 11 1 0 -0.689297 1.755530 4.997178 12 1 0 -1.252952 0.806173 3.611795 13 1 0 -0.268494 0.041215 4.862638 14 6 0 0.887258 3.169239 2.549299 15 1 0 0.898019 3.921722 3.347090 16 1 0 1.682668 3.430804 1.841407 17 1 0 -0.069127 3.262020 2.024036 18 6 0 2.639905 1.560936 4.455528 19 6 0 3.846314 2.125625 3.997399 20 6 0 4.970729 2.215708 4.818659 21 6 0 4.915821 1.742075 6.131120 22 6 0 3.732479 1.180674 6.611777 23 6 0 2.612613 1.092393 5.781523 24 1 0 1.701181 0.652945 6.180231 25 1 0 3.680023 0.811958 7.633348 26 1 0 5.789301 1.811886 6.774480 27 1 0 5.888212 2.656806 4.436598 28 1 0 3.914362 2.507190 2.979885 29 6 0 -1.378331 0.304674 -0.729751 30 1 0 -2.383457 0.652871 -0.454789 31 1 0 -1.148651 0.755724 -1.705222 32 1 0 -1.422306 -0.781817 -0.863698 33 1 0 -0.272709 1.758264 0.505789 34 1 0 0.319954 -1.244733 0.707894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596814 1.519843 0.000000 4 H 3.035061 2.138471 1.103390 0.000000 5 C 3.814154 2.504059 1.548377 2.135881 0.000000 6 H 4.069670 2.720604 2.192455 2.480843 1.097935 7 H 4.725336 3.470723 2.204208 2.483439 1.094318 8 H 4.020187 2.796175 2.200169 3.068579 1.097202 9 Si 3.432082 2.941574 1.925827 2.471797 2.849130 10 C 3.993006 3.632071 3.126530 4.042690 3.559562 11 H 4.820214 4.626858 4.086151 4.898555 4.570182 12 H 3.424757 3.307343 3.292049 4.282089 3.861676 13 H 4.601946 3.980204 3.382916 4.356232 3.312828 14 C 3.566931 3.740859 3.194704 3.333808 4.520878 15 H 4.610815 4.775025 4.113411 4.260041 5.291367 16 H 3.745869 3.923340 3.349990 3.124439 4.749475 17 H 3.105226 3.646627 3.550610 3.826455 4.954866 18 C 5.192189 4.485546 3.079526 3.205990 3.380871 19 C 5.776023 5.114596 3.683971 3.363149 4.093758 20 C 7.147484 6.416039 4.940127 4.571782 5.080984 21 C 7.927639 7.105545 5.601619 5.447227 5.450572 22 C 7.531701 6.683705 5.235826 5.361279 4.946046 23 C 6.241650 5.443221 4.068391 4.370936 3.923153 24 H 6.223749 5.439719 4.229094 4.776093 3.959621 25 H 8.366503 7.487451 6.082410 6.304144 5.626212 26 H 8.993608 8.149106 6.636587 6.432633 6.402139 27 H 7.742617 7.057885 5.624321 5.075646 5.836660 28 H 5.357868 4.835015 3.542473 2.972957 4.259551 29 C 1.504378 2.531278 3.983977 4.400006 4.989789 30 H 2.163124 3.271045 4.643642 5.190353 5.645664 31 H 2.163018 3.240909 4.610260 4.795451 5.717554 32 H 2.160938 2.674684 4.193596 4.662265 4.895086 33 H 1.089344 2.120754 2.867442 3.167028 4.301561 34 H 2.089840 1.094736 2.207428 2.795300 2.545046 6 7 8 9 10 6 H 0.000000 7 H 1.769997 0.000000 8 H 1.765959 1.770754 0.000000 9 Si 3.839614 3.000905 3.090241 0.000000 10 C 4.576828 3.853678 3.159621 1.892557 0.000000 11 H 5.618620 4.724838 4.192705 2.508099 1.096305 12 H 4.740301 4.414759 3.378330 2.490580 1.095981 13 H 4.311988 3.517352 2.669963 2.523319 1.095954 14 C 5.360944 4.725325 4.868763 1.898937 3.092739 15 H 6.213206 5.342643 5.568644 2.488985 3.366454 16 H 5.453357 4.904828 5.308722 2.526929 4.055314 17 H 5.727981 5.360681 5.181810 2.528123 3.244352 18 C 4.358439 2.859442 3.772991 1.898716 3.109478 19 C 4.876518 3.464207 4.753098 2.880557 4.418991 20 C 5.786915 4.244790 5.720242 4.195715 5.546866 21 C 6.213576 4.503685 5.887892 4.730518 5.685805 22 C 5.825042 4.058485 5.139144 4.214154 4.751143 23 C 4.918871 3.231677 4.035609 2.906207 3.370460 24 H 4.995105 3.434694 3.770522 3.036410 2.848627 25 H 6.487180 4.734086 5.663058 5.061772 5.282500 26 H 7.099298 5.403027 6.839027 5.817580 6.729508 27 H 6.425994 5.016836 6.581886 5.034719 6.520625 28 H 4.921364 3.821162 5.053799 2.993502 4.772245 29 C 5.042970 5.994082 5.061518 4.887307 5.156159 30 H 5.826793 6.639687 5.555338 5.208913 5.150056 31 H 5.687453 6.677701 5.938066 5.548032 6.045361 32 H 4.761506 5.962343 4.885393 5.372555 5.536541 33 H 4.730777 5.056856 4.573750 3.147940 3.869507 34 H 2.390404 3.619031 2.686170 3.825594 4.272418 11 12 13 14 15 11 H 0.000000 12 H 1.771517 0.000000 13 H 1.770325 1.766047 0.000000 14 C 3.236697 3.360577 4.058551 0.000000 15 H 3.151943 3.795179 4.326195 1.096730 0.000000 16 H 4.288548 4.317502 4.942082 1.096450 1.767415 17 H 3.390235 3.154934 4.297789 1.095072 1.766649 18 C 3.378585 4.054120 3.306671 3.048299 3.136258 19 C 4.659216 5.281303 4.693085 3.455740 3.513020 20 C 5.681507 6.494421 5.672725 4.768014 4.654349 21 C 5.718684 6.728794 5.601704 5.576339 5.352048 22 C 4.742308 5.830494 4.512830 5.343539 5.119149 23 C 3.457970 4.442097 3.201578 4.211581 4.107481 24 H 2.886120 3.917555 2.447424 4.491979 4.399621 25 H 5.189477 6.364523 4.884840 6.261299 5.981822 26 H 6.718200 7.785073 6.594490 6.612458 6.334277 27 H 6.662595 7.423029 6.702824 5.369733 5.262041 28 H 5.082139 5.476669 5.207886 3.128430 3.351726 29 C 5.947896 4.372213 5.707535 4.908237 5.906389 30 H 5.814635 4.223583 5.755190 5.104334 5.992307 31 H 6.792112 5.318280 6.664982 5.298201 6.303828 32 H 6.428476 4.751888 5.899118 5.709070 6.725914 33 H 4.510668 3.393321 4.682991 2.740859 3.758210 34 H 5.330866 3.887531 4.388831 4.816198 5.830246 16 17 18 19 20 16 H 0.000000 17 H 1.769358 0.000000 18 C 3.353557 4.018047 0.000000 19 C 3.321620 4.529485 1.408609 0.000000 20 C 4.599112 5.857033 2.448127 1.395310 0.000000 21 C 5.630872 6.635366 2.831997 2.417379 1.396387 22 C 5.658731 6.311226 2.446982 2.782241 2.412432 23 C 4.675198 5.100757 1.406605 2.402641 2.783820 24 H 5.151916 5.216821 2.163389 3.396342 3.871182 25 H 6.662910 7.177974 3.426565 3.869561 3.399840 26 H 6.619709 7.680547 3.919083 3.403794 2.158326 27 H 5.002069 6.455744 3.428234 2.155086 1.087343 28 H 2.670141 4.165526 2.167293 1.088833 2.140552 29 C 5.074767 4.247735 6.679187 7.277275 8.645661 30 H 5.433488 4.278826 7.083076 7.797501 9.183450 31 H 5.267922 4.621067 7.277113 7.703648 9.063078 32 H 5.891064 5.150022 7.091137 7.735751 9.063401 33 H 2.899097 2.146579 4.911487 5.412268 6.804685 34 H 5.000249 4.711098 5.224818 5.883484 7.106529 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418486 1.396859 0.000000 24 H 3.394485 2.142639 1.087562 0.000000 25 H 2.156155 1.087341 2.155752 2.460214 0.000000 26 H 1.087085 2.157642 3.405141 4.290572 2.487281 27 H 2.157239 3.399641 3.871145 4.958523 4.301020 28 H 3.393906 3.870835 3.397848 4.310291 4.958169 29 C 9.420935 8.988091 7.677553 7.573146 9.787017 30 H 9.891411 9.360534 8.002842 7.791518 10.109849 31 H 9.957859 9.652900 8.385213 8.385254 10.513237 32 H 9.770843 9.290097 7.997012 7.837835 10.038610 33 H 7.652807 7.325177 6.049945 6.108786 8.204979 34 H 7.710668 7.237663 6.038225 5.954448 7.967557 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289265 2.457739 0.000000 29 C 10.486187 9.220973 6.828256 0.000000 30 H 10.972676 9.816411 7.409319 1.098692 0.000000 31 H 11.007089 9.531711 7.117020 1.098974 1.760372 32 H 10.820182 9.662347 7.353280 1.095599 1.774640 33 H 8.720512 7.363124 4.920732 2.204968 2.569019 34 H 8.721247 7.754402 5.670859 2.711394 3.501594 31 32 33 34 31 H 0.000000 32 H 1.774002 0.000000 33 H 2.580878 3.106297 0.000000 34 H 3.461468 2.391582 3.067587 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2621447 0.3021095 0.2980213 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5335136631 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000818 0.000240 0.000741 Rot= 1.000000 -0.000055 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936943646 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011296458 -0.011128302 0.007100206 2 6 -0.012091545 0.011429112 -0.006333547 3 6 0.000619016 -0.001468935 -0.001280996 4 1 -0.000492450 0.001527209 0.000053824 5 6 -0.000104379 -0.000054513 -0.000098397 6 1 -0.000002740 -0.000024295 -0.000009945 7 1 -0.000000591 0.000051386 -0.000055142 8 1 0.000022077 0.000024241 0.000001792 9 14 -0.000179890 0.000149979 -0.000031643 10 6 -0.000035589 -0.000039908 -0.000071516 11 1 0.000091497 -0.000058651 0.000103822 12 1 0.000003988 0.000125353 -0.000002533 13 1 -0.000044577 -0.000081375 -0.000096210 14 6 0.000003606 -0.000038866 -0.000041589 15 1 0.000069376 -0.000004935 -0.000004242 16 1 -0.000033066 -0.000023830 -0.000049951 17 1 -0.000034600 -0.000017628 0.000046371 18 6 0.000001636 -0.000100323 0.000001950 19 6 0.000019322 -0.000041390 -0.000017497 20 6 -0.000003116 0.000017673 0.000003876 21 6 0.000004088 -0.000000360 0.000002408 22 6 -0.000006875 0.000009501 0.000010361 23 6 -0.000058729 0.000141653 0.000060951 24 1 0.000007871 -0.000029577 -0.000010804 25 1 -0.000001311 -0.000003674 -0.000000039 26 1 -0.000003517 0.000005053 0.000003563 27 1 -0.000000609 -0.000002025 0.000001442 28 1 0.000004898 -0.000014769 -0.000005540 29 6 0.000812839 -0.000568107 0.000736271 30 1 0.000024754 -0.000002280 0.000131025 31 1 0.000075162 0.000076774 0.000016545 32 1 -0.000016635 0.000001636 -0.000083539 33 1 0.000466463 -0.000578061 0.000298611 34 1 -0.000412831 0.000722234 -0.000379887 ------------------------------------------------------------------- Cartesian Forces: Max 0.012091545 RMS 0.002482910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019336131 RMS 0.001477138 Search for a local minimum. Step number 82 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846532 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01934 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84020 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87209 -0.00111 0.00000 -0.00288 -0.00288 2.86921 R5 2.06875 -0.00056 0.00000 -0.00146 -0.00146 2.06729 R6 2.08511 0.00003 0.00000 0.00007 0.00007 2.08518 R7 2.92601 -0.00009 0.00000 -0.00023 -0.00023 2.92578 R8 3.63929 -0.00004 0.00000 -0.00011 -0.00011 3.63918 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07485 R10 2.06796 -0.00003 0.00000 -0.00008 -0.00008 2.06788 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57641 -0.00004 0.00000 -0.00009 -0.00009 3.57632 R13 3.58847 -0.00006 0.00000 -0.00015 -0.00015 3.58833 R14 3.58805 0.00000 0.00000 0.00001 0.00001 3.58806 R15 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 R16 2.07110 -0.00002 0.00000 -0.00005 -0.00005 2.07105 R17 2.07105 0.00001 0.00000 0.00003 0.00003 2.07108 R18 2.07252 -0.00001 0.00000 -0.00002 -0.00002 2.07250 R19 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 R20 2.06939 0.00001 0.00000 0.00002 0.00002 2.06940 R21 2.66188 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65810 0.00001 0.00000 0.00003 0.00003 2.65812 R23 2.63675 0.00000 0.00000 0.00000 0.00000 2.63676 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63879 0.00000 0.00000 0.00001 0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00001 0.00000 0.00001 0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07623 0.00001 0.00000 0.00003 0.00003 2.07626 R33 2.07676 0.00003 0.00000 0.00008 0.00008 2.07684 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17263 -0.00082 0.00000 -0.00212 -0.00212 2.17050 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01620 0.00107 0.00000 0.00277 0.00277 2.01897 A4 2.25316 -0.00047 0.00000 -0.00123 -0.00123 2.25194 A5 2.03676 -0.00050 0.00000 -0.00130 -0.00130 2.03546 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88785 0.00007 0.00000 0.00016 0.00016 1.88801 A8 1.90929 0.00005 0.00000 -0.00025 -0.00025 1.90905 A9 2.03754 -0.00026 0.00000 -0.00034 -0.00034 2.03719 A10 1.85164 0.00041 0.00000 0.00000 0.00000 1.85164 A11 1.85301 -0.00042 0.00000 -0.00010 -0.00010 1.85291 A12 1.91478 0.00020 0.00000 0.00055 0.00055 1.91534 A13 1.93274 0.00003 0.00000 0.00008 0.00008 1.93282 A14 1.95288 -0.00009 0.00000 -0.00024 -0.00024 1.95263 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87942 0.00002 0.00000 0.00006 0.00006 1.87948 A17 1.86962 0.00000 0.00000 -0.00001 -0.00001 1.86962 A18 1.88151 0.00004 0.00000 0.00010 0.00010 1.88161 A19 1.91862 0.00002 0.00000 0.00005 0.00005 1.91866 A20 1.97721 -0.00007 0.00000 -0.00017 -0.00017 1.97704 A21 1.87199 0.00001 0.00000 0.00004 0.00004 1.87203 A22 1.90789 0.00003 0.00000 0.00008 0.00008 1.90797 A23 1.92340 -0.00002 0.00000 -0.00005 -0.00005 1.92335 A24 1.86355 0.00002 0.00000 0.00006 0.00006 1.86361 A25 1.94243 -0.00001 0.00000 -0.00002 -0.00002 1.94242 A26 1.92017 -0.00004 0.00000 -0.00011 -0.00011 1.92006 A27 1.96265 0.00001 0.00000 0.00003 0.00003 1.96268 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87372 0.00001 0.00000 0.00004 0.00004 1.87376 A31 1.91009 0.00000 0.00000 0.00000 0.00000 1.91008 A32 1.95925 0.00001 0.00000 0.00002 0.00002 1.95927 A33 1.96212 -0.00005 0.00000 -0.00012 -0.00012 1.96199 A34 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A35 1.87481 0.00003 0.00000 0.00008 0.00008 1.87489 A36 1.87934 0.00001 0.00000 0.00004 0.00004 1.87938 A37 2.10170 0.00000 0.00000 -0.00001 -0.00001 2.10169 A38 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A39 2.04513 0.00000 0.00000 0.00000 0.00000 2.04514 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A54 2.07088 0.00000 0.00000 0.00001 0.00001 2.07089 A55 1.94516 -0.00017 0.00000 -0.00044 -0.00044 1.94472 A56 1.94471 -0.00014 0.00000 -0.00035 -0.00035 1.94436 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88406 0.00002 0.00000 0.00005 0.00005 1.88411 A60 1.88271 0.00001 0.00000 0.00003 0.00003 1.88274 D1 3.11985 -0.00030 0.00000 0.00001 0.00001 3.11986 D2 -0.02445 0.00032 0.00000 0.00003 0.00003 -0.02442 D3 0.01137 -0.00031 0.00000 -0.00003 -0.00003 0.01134 D4 -3.13293 0.00030 0.00000 -0.00001 -0.00001 -3.13293 D5 2.15504 -0.00002 0.00000 -0.00004 -0.00004 2.15500 D6 -2.05545 -0.00007 0.00000 -0.00017 -0.00017 -2.05562 D7 0.04878 -0.00004 0.00000 -0.00009 -0.00009 0.04869 D8 -1.01834 -0.00002 0.00000 -0.00006 -0.00006 -1.01840 D9 1.05435 -0.00007 0.00000 -0.00018 -0.00018 1.05417 D10 -3.12460 -0.00004 0.00000 -0.00011 -0.00011 -3.12470 D11 -1.39626 0.00118 0.00000 0.00000 0.00000 -1.39626 D12 2.87742 0.00063 0.00000 0.00004 0.00004 2.87746 D13 0.69067 0.00052 0.00000 -0.00024 -0.00024 0.69043 D14 1.74798 0.00058 0.00000 -0.00001 -0.00001 1.74796 D15 -0.26152 0.00003 0.00000 0.00002 0.00002 -0.26150 D16 -2.44827 -0.00008 0.00000 -0.00025 -0.00025 -2.44853 D17 0.96746 0.00016 0.00000 0.00009 0.00009 0.96754 D18 3.06436 0.00015 0.00000 0.00006 0.00006 3.06442 D19 -1.11133 0.00013 0.00000 0.00003 0.00003 -1.11130 D20 -1.06513 -0.00017 0.00000 0.00002 0.00002 -1.06511 D21 1.03177 -0.00018 0.00000 0.00000 0.00000 1.03176 D22 3.13926 -0.00019 0.00000 -0.00003 -0.00003 3.13923 D23 -3.05971 0.00001 0.00000 -0.00013 -0.00013 -3.05984 D24 -0.96281 -0.00001 0.00000 -0.00016 -0.00016 -0.96296 D25 1.14469 -0.00002 0.00000 -0.00019 -0.00019 1.14450 D26 1.04846 0.00011 0.00000 -0.00009 -0.00009 1.04837 D27 -1.09164 0.00011 0.00000 -0.00011 -0.00011 -1.09175 D28 3.13973 0.00011 0.00000 -0.00010 -0.00010 3.13962 D29 -3.12922 -0.00028 0.00000 -0.00018 -0.00018 -3.12941 D30 1.01386 -0.00029 0.00000 -0.00020 -0.00020 1.01366 D31 -1.03796 -0.00029 0.00000 -0.00020 -0.00020 -1.03815 D32 -1.13553 0.00008 0.00000 0.00004 0.00004 -1.13549 D33 3.00755 0.00007 0.00000 0.00002 0.00002 3.00757 D34 0.95574 0.00007 0.00000 0.00002 0.00002 0.95576 D35 -3.07284 -0.00007 0.00000 -0.00017 -0.00017 -3.07301 D36 -0.98827 -0.00006 0.00000 -0.00016 -0.00016 -0.98843 D37 1.09930 -0.00007 0.00000 -0.00017 -0.00017 1.09913 D38 -0.89233 -0.00012 0.00000 -0.00030 -0.00030 -0.89262 D39 1.19225 -0.00011 0.00000 -0.00029 -0.00029 1.19196 D40 -3.00337 -0.00012 0.00000 -0.00030 -0.00030 -3.00366 D41 1.15064 -0.00008 0.00000 -0.00021 -0.00021 1.15042 D42 -3.04798 -0.00008 0.00000 -0.00020 -0.00020 -3.04818 D43 -0.96040 -0.00008 0.00000 -0.00021 -0.00021 -0.96062 D44 -2.91961 0.00004 0.00000 0.00011 0.00011 -2.91951 D45 -0.84032 0.00005 0.00000 0.00012 0.00012 -0.84020 D46 1.28179 0.00004 0.00000 0.00010 0.00010 1.28189 D47 1.21753 0.00004 0.00000 0.00010 0.00010 1.21764 D48 -2.98636 0.00005 0.00000 0.00012 0.00012 -2.98624 D49 -0.86425 0.00004 0.00000 0.00009 0.00009 -0.86416 D50 -0.86288 0.00004 0.00000 0.00009 0.00009 -0.86278 D51 1.21642 0.00004 0.00000 0.00011 0.00011 1.21652 D52 -2.94466 0.00003 0.00000 0.00008 0.00008 -2.94458 D53 1.24755 -0.00008 0.00000 -0.00021 -0.00021 1.24734 D54 -1.88887 -0.00012 0.00000 -0.00031 -0.00031 -1.88918 D55 -2.94743 -0.00006 0.00000 -0.00016 -0.00016 -2.94759 D56 0.19933 -0.00010 0.00000 -0.00026 -0.00026 0.19907 D57 -0.87711 -0.00002 0.00000 -0.00006 -0.00006 -0.87717 D58 2.26965 -0.00006 0.00000 -0.00016 -0.00016 2.26949 D59 -3.13380 -0.00004 0.00000 -0.00009 -0.00009 -3.13390 D60 0.01079 -0.00004 0.00000 -0.00010 -0.00010 0.01070 D61 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13586 0.00004 0.00000 0.00010 0.00010 3.13595 D64 -0.01015 0.00004 0.00000 0.00011 0.00011 -0.01004 D65 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00073 D66 3.13645 0.00000 0.00000 0.00001 0.00001 3.13646 D67 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D68 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D69 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D70 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00308 D71 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D72 -3.13996 0.00000 0.00000 0.00001 0.00001 -3.13996 D73 3.13913 0.00000 0.00000 0.00001 0.00001 3.13914 D74 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00083 D75 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D76 -3.13854 0.00000 0.00000 -0.00001 -0.00001 -3.13855 D77 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D78 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00142 D79 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00174 D80 -3.13897 0.00000 0.00000 -0.00001 -0.00001 -3.13898 D81 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D82 0.00169 0.00000 0.00000 -0.00001 -0.00001 0.00168 Item Value Threshold Converged? Maximum Force 0.019336 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.029418 0.001800 NO RMS Displacement 0.008460 0.001200 NO Predicted change in Energy=-1.542894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346936 0.682668 0.320449 2 6 0 0.443210 -0.179099 0.951391 3 6 0 1.518007 0.092112 1.988961 4 1 0 2.428576 0.425310 1.462277 5 6 0 1.892907 -1.231922 2.698524 6 1 0 2.196763 -1.992493 1.967272 7 1 0 2.720446 -1.097532 3.401774 8 1 0 1.041756 -1.642000 3.256344 9 14 0 1.131973 1.447026 3.301886 10 6 0 -0.410260 0.968293 4.288758 11 1 0 -0.690993 1.757325 4.996228 12 1 0 -1.255899 0.810226 3.609773 13 1 0 -0.271580 0.042851 4.859260 14 6 0 0.885412 3.172755 2.549068 15 1 0 0.897048 3.924396 3.347626 16 1 0 1.680684 3.434509 1.841081 17 1 0 -0.071167 3.266618 2.024333 18 6 0 2.637637 1.561263 4.453001 19 6 0 3.844320 2.125531 3.995038 20 6 0 4.969048 2.214034 4.816045 21 6 0 4.914194 1.739200 6.128081 22 6 0 3.730589 1.178180 6.608571 23 6 0 2.610402 1.091480 5.778572 24 1 0 1.698779 0.652295 6.177132 25 1 0 3.678181 0.808535 7.629809 26 1 0 5.787917 1.807784 6.771244 27 1 0 5.886732 2.654835 4.434124 28 1 0 3.912335 2.508010 2.977863 29 6 0 -1.365438 0.297967 -0.715682 30 1 0 -2.370240 0.646078 -0.439368 31 1 0 -1.136139 0.750179 -1.690752 32 1 0 -1.409745 -0.788365 -0.850918 33 1 0 -0.257922 1.748953 0.521357 34 1 0 0.313280 -1.236371 0.702291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571128 1.518320 0.000000 4 H 3.012220 2.137286 1.103427 0.000000 5 C 3.786528 2.502505 1.548256 2.135806 0.000000 6 H 4.042142 2.719441 2.192431 2.480832 1.097965 7 H 4.698139 3.468962 2.203895 2.483120 1.094277 8 H 3.993999 2.794843 2.200050 3.068504 1.097171 9 Si 3.414730 2.939983 1.925769 2.471688 2.849531 10 C 3.979079 3.630832 3.126496 4.042625 3.560108 11 H 4.810008 4.625674 4.086107 4.898447 4.570731 12 H 3.414987 3.306468 3.292001 4.281968 3.862087 13 H 4.584305 3.978897 3.382848 4.356215 3.313431 14 C 3.561735 3.739391 3.194411 3.333306 4.520903 15 H 4.606528 4.773530 4.113146 4.259545 5.291568 16 H 3.741148 3.921869 3.349620 3.123798 4.749297 17 H 3.107421 3.645374 3.550241 3.825918 4.954693 18 C 5.172774 4.483932 3.079524 3.206014 3.381522 19 C 5.757698 5.112990 3.683867 3.363029 4.094075 20 C 7.128475 6.414503 4.940106 4.571794 5.081452 21 C 7.907233 7.104062 5.601723 5.447416 5.451385 22 C 7.510807 6.682272 5.236016 5.361567 4.947134 23 C 6.221260 5.441762 4.068564 4.371184 3.924244 24 H 6.203758 5.438386 4.229334 4.776399 3.960893 25 H 8.345307 7.486102 6.082663 6.304509 5.627454 26 H 8.973018 8.147655 6.636708 6.432849 6.402965 27 H 7.724660 7.056384 5.624245 5.075579 5.836937 28 H 5.341826 4.833423 3.542216 2.972572 4.259485 29 C 1.502967 2.505580 3.958753 4.376558 4.961268 30 H 2.161578 3.245092 4.617588 5.166587 5.616731 31 H 2.161557 3.215404 4.584521 4.770149 5.689428 32 H 2.160000 2.655741 4.172755 4.642906 4.868551 33 H 1.088692 2.096164 2.837765 3.139209 4.272206 34 H 2.065042 1.093963 2.207205 2.795217 2.545621 6 7 8 9 10 6 H 0.000000 7 H 1.770026 0.000000 8 H 1.765954 1.770761 0.000000 9 Si 3.839956 3.001333 3.090678 0.000000 10 C 4.577348 3.854309 3.160357 1.892508 0.000000 11 H 5.619149 4.725507 4.193450 2.508044 1.096310 12 H 4.740666 4.415215 3.378985 2.490430 1.095952 13 H 4.312648 3.518090 2.670751 2.523308 1.095969 14 C 5.360776 4.725443 4.868937 1.898860 3.092724 15 H 6.213229 5.342984 5.569025 2.488905 3.366501 16 H 5.452945 4.904719 5.308686 2.526880 4.055292 17 H 5.727565 5.360620 5.181793 2.527964 3.244211 18 C 4.359174 2.860267 3.773554 1.898721 3.109383 19 C 4.876925 3.464562 4.753348 2.880566 4.418928 20 C 5.787568 4.245332 5.720601 4.195727 5.546788 21 C 6.214684 4.504701 5.888561 4.730533 5.685703 22 C 5.826444 4.059903 5.140103 4.214173 4.751023 23 C 4.920162 3.233119 4.036607 2.906224 3.370329 24 H 4.996581 3.436323 3.771800 3.036430 2.848483 25 H 6.488812 4.735677 5.664190 5.061795 5.282376 26 H 7.100467 5.404033 6.839705 5.817595 6.729404 27 H 6.426421 5.017108 6.582078 5.034730 6.520557 28 H 4.921281 3.821025 5.053747 2.993508 4.772212 29 C 5.013355 5.966181 5.033394 4.868085 5.138689 30 H 5.797541 6.611326 5.525876 5.186905 5.128403 31 H 5.657882 6.649895 5.910966 5.527781 6.027356 32 H 4.732760 5.936282 4.858822 5.357525 5.522779 33 H 4.702613 5.026924 4.546195 3.123189 3.850449 34 H 2.391528 3.619521 2.686709 3.824757 4.271628 11 12 13 14 15 11 H 0.000000 12 H 1.771545 0.000000 13 H 1.770336 1.766059 0.000000 14 C 3.236833 3.360335 4.058561 0.000000 15 H 3.152136 3.794991 4.326329 1.096720 0.000000 16 H 4.288677 4.317250 4.942073 1.096457 1.767414 17 H 3.390326 3.154532 4.297633 1.095080 1.766697 18 C 3.378360 4.053975 3.306684 3.048305 3.136225 19 C 4.659080 5.281164 4.693087 3.455814 3.513044 20 C 5.681295 6.494284 5.672749 4.768062 4.654329 21 C 5.718352 6.728664 5.601764 5.576334 5.351960 22 C 4.741883 5.830373 4.512917 5.343494 5.119026 23 C 3.457546 4.441968 3.201652 4.211531 4.107371 24 H 2.885591 3.917448 2.447555 4.491897 4.399491 25 H 5.188992 6.364420 4.884959 6.261232 5.981671 26 H 6.717850 7.784945 6.594556 6.612448 6.334178 27 H 6.662429 7.422891 6.702836 5.369812 5.262054 28 H 5.082121 5.476534 5.207860 3.128581 3.351840 29 C 5.933845 4.357060 5.686967 4.897890 5.897483 30 H 5.796588 4.202885 5.730943 5.090590 5.980289 31 H 6.777035 5.302218 6.644579 5.285037 6.292437 32 H 6.417652 4.740983 5.881536 5.702466 6.720058 33 H 4.495786 3.378681 4.661371 2.728743 3.748907 34 H 5.329979 3.886430 4.388492 4.814386 5.828559 16 17 18 19 20 16 H 0.000000 17 H 1.769393 0.000000 18 C 3.353645 4.017995 0.000000 19 C 3.321789 4.529547 1.408621 0.000000 20 C 4.599273 5.857077 2.448140 1.395313 0.000000 21 C 5.630989 6.635328 2.832008 2.417386 1.396393 22 C 5.658807 6.311114 2.446994 2.782259 2.412451 23 C 4.675254 5.100622 1.406619 2.402667 2.783845 24 H 5.151930 5.216621 2.163401 3.396367 3.871207 25 H 6.662965 7.177823 3.426579 3.869579 3.399857 26 H 6.619827 7.680509 3.919093 3.403799 2.158330 27 H 5.002260 6.455845 3.428247 2.155088 1.087343 28 H 2.670382 4.165692 2.167306 1.088835 2.140556 29 C 5.064957 4.242135 6.658514 7.257580 8.625372 30 H 5.420864 4.268815 7.060571 7.776470 9.162041 31 H 5.254899 4.611777 7.255684 7.682759 9.041825 32 H 5.884749 5.147984 7.073444 7.718762 9.045323 33 H 2.888073 2.144090 4.886442 5.388568 6.780993 34 H 4.998375 4.708769 5.224674 5.883265 7.106648 21 22 23 24 25 21 C 0.000000 22 C 1.395182 0.000000 23 C 2.418503 1.396866 0.000000 24 H 3.394505 2.142650 1.087562 0.000000 25 H 2.156166 1.087341 2.155757 2.460226 0.000000 26 H 1.087085 2.157652 3.405156 4.290591 2.487291 27 H 2.157246 3.399659 3.871170 4.958548 4.301037 28 H 3.393916 3.870855 3.397875 4.310317 4.958190 29 C 9.399363 8.965989 7.655868 7.551548 9.764528 30 H 9.868600 9.336846 7.979220 7.767562 10.085703 31 H 9.935736 9.630524 8.363245 8.363609 10.490660 32 H 9.751267 9.270076 7.977815 7.818690 10.017974 33 H 7.627991 7.299876 6.024771 6.084335 8.179694 34 H 7.711137 7.238246 6.038567 5.954877 7.968357 26 27 28 29 30 26 H 0.000000 27 H 2.487848 0.000000 28 H 4.289273 2.457742 0.000000 29 C 10.464421 9.201593 6.810393 0.000000 30 H 10.949794 9.796101 7.390196 1.098707 0.000000 31 H 10.984829 9.511180 7.097396 1.099015 1.760626 32 H 10.800170 9.644992 7.338268 1.095613 1.774697 33 H 8.695788 7.340786 4.899146 2.205044 2.569282 34 H 8.721853 7.754446 5.670257 2.680100 3.471063 31 32 33 34 31 H 0.000000 32 H 1.774063 0.000000 33 H 2.581132 3.106093 0.000000 34 H 3.431305 2.362622 3.044860 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2629570 0.3030594 0.2989784 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6242988224 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000323 -0.000731 Rot= 1.000000 0.000064 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937168538 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004860273 0.006728589 -0.005942437 2 6 0.004082228 -0.006556409 0.006690753 3 6 0.001663661 -0.001892819 -0.000388569 4 1 -0.000504669 0.001459783 0.000078870 5 6 0.000122505 0.000062166 0.000069802 6 1 -0.000022368 0.000006765 -0.000000025 7 1 0.000019330 -0.000033616 0.000010581 8 1 -0.000001234 -0.000000181 0.000018520 9 14 0.000037822 0.000002333 0.000027437 10 6 -0.000026302 -0.000024409 -0.000053582 11 1 0.000070921 -0.000064675 0.000094224 12 1 -0.000055145 0.000126722 0.000018836 13 1 -0.000041864 -0.000073165 -0.000115586 14 6 -0.000021390 0.000006376 -0.000008324 15 1 0.000063745 0.000013508 -0.000006952 16 1 -0.000038947 -0.000030298 -0.000047516 17 1 -0.000025788 0.000041427 0.000058631 18 6 -0.000004565 -0.000081323 0.000016991 19 6 0.000010000 -0.000041519 -0.000008866 20 6 -0.000007966 0.000012805 0.000008210 21 6 -0.000004524 -0.000002931 0.000000759 22 6 -0.000003595 0.000011090 0.000001670 23 6 -0.000048599 0.000149907 0.000047514 24 1 0.000007700 -0.000029448 -0.000010061 25 1 -0.000000734 -0.000003916 0.000000166 26 1 -0.000003545 0.000004877 0.000004034 27 1 -0.000000110 -0.000002139 0.000001638 28 1 0.000004875 -0.000016186 -0.000003537 29 6 -0.000490482 0.000329341 -0.000409401 30 1 -0.000024101 -0.000057961 -0.000045750 31 1 -0.000078304 0.000013820 0.000005794 32 1 0.000061401 0.000004891 -0.000003469 33 1 -0.000218769 0.000344709 -0.000225204 34 1 0.000339085 -0.000408115 0.000114850 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728589 RMS 0.001464308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011254965 RMS 0.000867873 Search for a local minimum. Step number 83 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847403 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84020 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86921 0.00065 0.00000 0.00288 0.00288 2.87208 R5 2.06729 0.00033 0.00000 0.00146 0.00146 2.06875 R6 2.08518 -0.00001 0.00000 -0.00007 -0.00007 2.08511 R7 2.92578 0.00005 0.00000 0.00021 0.00021 2.92599 R8 3.63918 0.00003 0.00000 0.00011 0.00011 3.63929 R9 2.07485 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06788 0.00002 0.00000 0.00008 0.00008 2.06796 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57632 0.00002 0.00000 0.00009 0.00009 3.57641 R13 3.58833 0.00003 0.00000 0.00015 0.00015 3.58848 R14 3.58806 0.00000 0.00000 -0.00001 -0.00001 3.58805 R15 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R16 2.07105 0.00001 0.00000 0.00005 0.00005 2.07110 R17 2.07108 -0.00001 0.00000 -0.00002 -0.00002 2.07106 R18 2.07250 0.00000 0.00000 0.00002 0.00002 2.07252 R19 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07199 R20 2.06940 0.00000 0.00000 -0.00001 -0.00001 2.06939 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65812 -0.00001 0.00000 -0.00003 -0.00003 2.65810 R23 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63675 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63880 0.00000 0.00000 -0.00001 -0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 -0.00001 0.00000 -0.00003 -0.00003 2.07623 R33 2.07684 -0.00002 0.00000 -0.00008 -0.00008 2.07676 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17050 0.00048 0.00000 0.00213 0.00213 2.17263 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01897 -0.00062 0.00000 -0.00277 -0.00277 2.01620 A4 2.25194 0.00027 0.00000 0.00122 0.00122 2.25316 A5 2.03546 0.00030 0.00000 0.00131 0.00131 2.03677 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88801 -0.00004 0.00000 -0.00019 -0.00019 1.88782 A8 1.90905 0.00021 0.00000 0.00028 0.00028 1.90933 A9 2.03719 -0.00006 0.00000 0.00033 0.00033 2.03752 A10 1.85164 0.00042 0.00000 0.00005 0.00005 1.85169 A11 1.85291 -0.00038 0.00000 0.00001 0.00001 1.85292 A12 1.91534 -0.00013 0.00000 -0.00051 -0.00051 1.91483 A13 1.93282 -0.00002 0.00000 -0.00008 -0.00008 1.93275 A14 1.95263 0.00005 0.00000 0.00024 0.00024 1.95287 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87948 -0.00001 0.00000 -0.00005 -0.00005 1.87942 A17 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A18 1.88161 -0.00002 0.00000 -0.00010 -0.00010 1.88150 A19 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A20 1.97704 0.00003 0.00000 0.00011 0.00011 1.97715 A21 1.87203 0.00000 0.00000 -0.00002 -0.00002 1.87201 A22 1.90797 -0.00001 0.00000 -0.00004 -0.00004 1.90793 A23 1.92335 0.00000 0.00000 0.00002 0.00002 1.92337 A24 1.86361 -0.00002 0.00000 -0.00007 -0.00007 1.86353 A25 1.94242 0.00001 0.00000 0.00003 0.00003 1.94245 A26 1.92006 0.00003 0.00000 0.00013 0.00013 1.92019 A27 1.96268 -0.00001 0.00000 -0.00007 -0.00007 1.96262 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87376 -0.00001 0.00000 -0.00003 -0.00003 1.87373 A31 1.91008 0.00001 0.00000 0.00003 0.00003 1.91011 A32 1.95927 -0.00001 0.00000 -0.00006 -0.00006 1.95921 A33 1.96199 0.00003 0.00000 0.00014 0.00014 1.96213 A34 1.87428 0.00000 0.00000 -0.00001 -0.00001 1.87428 A35 1.87489 -0.00002 0.00000 -0.00007 -0.00007 1.87482 A36 1.87938 -0.00001 0.00000 -0.00004 -0.00004 1.87934 A37 2.10169 0.00000 0.00000 0.00002 0.00002 2.10171 A38 2.13634 0.00000 0.00000 -0.00002 -0.00002 2.13633 A39 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12199 A53 2.09031 0.00000 0.00000 -0.00001 -0.00001 2.09030 A54 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 A55 1.94472 0.00010 0.00000 0.00045 0.00045 1.94516 A56 1.94436 0.00008 0.00000 0.00035 0.00035 1.94471 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88411 -0.00001 0.00000 -0.00006 -0.00006 1.88405 A60 1.88274 0.00000 0.00000 -0.00002 -0.00002 1.88272 D1 3.11986 -0.00033 0.00000 -0.00011 -0.00011 3.11975 D2 -0.02442 0.00033 0.00000 0.00012 0.00012 -0.02429 D3 0.01134 -0.00034 0.00000 -0.00016 -0.00016 0.01118 D4 -3.13293 0.00032 0.00000 0.00007 0.00007 -3.13287 D5 2.15500 -0.00007 0.00000 -0.00030 -0.00030 2.15470 D6 -2.05562 -0.00004 0.00000 -0.00017 -0.00017 -2.05579 D7 0.04869 -0.00006 0.00000 -0.00025 -0.00025 0.04845 D8 -1.01840 -0.00004 0.00000 -0.00019 -0.00019 -1.01859 D9 1.05417 -0.00001 0.00000 -0.00007 -0.00007 1.05410 D10 -3.12470 -0.00003 0.00000 -0.00014 -0.00014 -3.12485 D11 -1.39626 0.00118 0.00000 0.00000 0.00000 -1.39626 D12 2.87746 0.00059 0.00000 -0.00010 -0.00010 2.87736 D13 0.69043 0.00063 0.00000 0.00009 0.00009 0.69052 D14 1.74796 0.00053 0.00000 -0.00023 -0.00023 1.74773 D15 -0.26150 -0.00006 0.00000 -0.00033 -0.00033 -0.26183 D16 -2.44853 -0.00002 0.00000 -0.00014 -0.00014 -2.44867 D17 0.96754 0.00008 0.00000 -0.00018 -0.00018 0.96736 D18 3.06442 0.00009 0.00000 -0.00015 -0.00015 3.06427 D19 -1.11130 0.00010 0.00000 -0.00012 -0.00012 -1.11143 D20 -1.06511 -0.00021 0.00000 -0.00013 -0.00013 -1.06524 D21 1.03176 -0.00020 0.00000 -0.00009 -0.00009 1.03167 D22 3.13923 -0.00019 0.00000 -0.00007 -0.00007 3.13916 D23 -3.05984 0.00007 0.00000 0.00008 0.00008 -3.05976 D24 -0.96296 0.00008 0.00000 0.00011 0.00011 -0.96285 D25 1.14450 0.00008 0.00000 0.00014 0.00013 1.14464 D26 1.04837 0.00012 0.00000 -0.00013 -0.00013 1.04824 D27 -1.09175 0.00011 0.00000 -0.00017 -0.00017 -1.09192 D28 3.13962 0.00012 0.00000 -0.00013 -0.00013 3.13950 D29 -3.12941 -0.00025 0.00000 -0.00016 -0.00016 -3.12957 D30 1.01366 -0.00025 0.00000 -0.00019 -0.00019 1.01347 D31 -1.03815 -0.00025 0.00000 -0.00015 -0.00015 -1.03831 D32 -1.13549 -0.00001 0.00000 -0.00034 -0.00034 -1.13583 D33 3.00757 -0.00002 0.00000 -0.00037 -0.00037 3.00720 D34 0.95576 -0.00001 0.00000 -0.00033 -0.00033 0.95543 D35 -3.07301 -0.00010 0.00000 -0.00045 -0.00045 -3.07346 D36 -0.98843 -0.00010 0.00000 -0.00044 -0.00044 -0.98887 D37 1.09913 -0.00010 0.00000 -0.00043 -0.00043 1.09870 D38 -0.89262 -0.00007 0.00000 -0.00033 -0.00033 -0.89295 D39 1.19196 -0.00007 0.00000 -0.00032 -0.00032 1.19164 D40 -3.00366 -0.00007 0.00000 -0.00031 -0.00031 -3.00398 D41 1.15042 -0.00010 0.00000 -0.00043 -0.00043 1.14999 D42 -3.04818 -0.00009 0.00000 -0.00042 -0.00042 -3.04860 D43 -0.96062 -0.00009 0.00000 -0.00042 -0.00042 -0.96103 D44 -2.91951 0.00005 0.00000 0.00023 0.00023 -2.91927 D45 -0.84020 0.00005 0.00000 0.00021 0.00021 -0.83999 D46 1.28189 0.00005 0.00000 0.00022 0.00022 1.28210 D47 1.21764 0.00004 0.00000 0.00018 0.00018 1.21782 D48 -2.98624 0.00004 0.00000 0.00016 0.00016 -2.98608 D49 -0.86416 0.00004 0.00000 0.00016 0.00016 -0.86399 D50 -0.86278 0.00005 0.00000 0.00022 0.00022 -0.86256 D51 1.21652 0.00005 0.00000 0.00020 0.00020 1.21672 D52 -2.94458 0.00005 0.00000 0.00021 0.00021 -2.94437 D53 1.24734 -0.00005 0.00000 -0.00021 -0.00021 1.24713 D54 -1.88918 -0.00009 0.00000 -0.00038 -0.00038 -1.88957 D55 -2.94759 -0.00005 0.00000 -0.00022 -0.00022 -2.94781 D56 0.19907 -0.00009 0.00000 -0.00039 -0.00039 0.19868 D57 -0.87717 -0.00007 0.00000 -0.00029 -0.00029 -0.87747 D58 2.26949 -0.00011 0.00000 -0.00047 -0.00047 2.26902 D59 -3.13390 -0.00003 0.00000 -0.00015 -0.00015 -3.13405 D60 0.01070 -0.00004 0.00000 -0.00016 -0.00016 0.01053 D61 0.00288 0.00000 0.00000 0.00001 0.00001 0.00289 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13595 0.00004 0.00000 0.00016 0.00016 3.13611 D64 -0.01004 0.00004 0.00000 0.00018 0.00018 -0.00986 D65 -0.00073 0.00000 0.00000 -0.00001 -0.00001 -0.00073 D66 3.13646 0.00000 0.00000 0.00002 0.00002 3.13648 D67 -0.00257 0.00000 0.00000 -0.00001 -0.00001 -0.00258 D68 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14147 D69 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D70 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D71 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D72 -3.13996 0.00000 0.00000 0.00001 0.00001 -3.13995 D73 3.13914 0.00000 0.00000 0.00001 0.00001 3.13915 D74 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00081 D75 0.00211 0.00000 0.00000 -0.00001 -0.00001 0.00210 D76 -3.13855 0.00000 0.00000 -0.00001 -0.00001 -3.13856 D77 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D78 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00141 D79 -0.00174 0.00000 0.00000 0.00001 0.00001 -0.00174 D80 -3.13898 0.00000 0.00000 -0.00002 -0.00002 -3.13900 D81 3.13891 0.00000 0.00000 0.00001 0.00001 3.13892 D82 0.00168 0.00000 0.00000 -0.00002 -0.00002 0.00166 Item Value Threshold Converged? Maximum Force 0.011255 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.029202 0.001800 NO RMS Displacement 0.008481 0.001200 NO Predicted change in Energy=-3.901573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359849 0.690554 0.307857 2 6 0 0.447122 -0.185593 0.953790 3 6 0 1.522193 0.088170 1.992632 4 1 0 2.432645 0.421406 1.465844 5 6 0 1.898020 -1.234466 2.704553 6 1 0 2.202791 -1.995891 1.974615 7 1 0 2.725177 -1.098440 3.408000 8 1 0 1.046973 -1.644404 3.262694 9 14 0 1.134789 1.444336 3.303947 10 6 0 -0.407586 0.965734 4.290751 11 1 0 -0.688848 1.755161 4.997564 12 1 0 -1.253068 0.806801 3.611729 13 1 0 -0.268649 0.040780 4.861956 14 6 0 0.887483 3.169248 2.549296 15 1 0 0.898578 3.921733 3.347078 16 1 0 1.682793 3.430641 1.841228 17 1 0 -0.068997 3.262224 2.024235 18 6 0 2.639937 1.560744 4.455509 19 6 0 3.846536 2.124997 3.997340 20 6 0 4.970822 2.215224 4.818759 21 6 0 4.915585 1.742198 6.131425 22 6 0 3.732049 1.181239 6.612122 23 6 0 2.612313 1.092806 5.781708 24 1 0 1.700730 0.653688 6.180435 25 1 0 3.679342 0.812985 7.633847 26 1 0 5.788960 1.812138 6.774914 27 1 0 5.888464 2.655960 4.436661 28 1 0 3.914841 2.506089 2.979666 29 6 0 -1.378684 0.304587 -0.729521 30 1 0 -2.383931 0.652153 -0.454199 31 1 0 -1.149422 0.756206 -1.704827 32 1 0 -1.422145 -0.781863 -0.863962 33 1 0 -0.273375 1.758175 0.506299 34 1 0 0.320287 -1.244691 0.707471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596809 1.519842 0.000000 4 H 3.035029 2.138446 1.103392 0.000000 5 C 3.814162 2.504080 1.548368 2.135916 0.000000 6 H 4.069667 2.720595 2.192452 2.480928 1.097936 7 H 4.725333 3.470731 2.204196 2.483441 1.094317 8 H 4.020229 2.796245 2.200160 3.068604 1.097202 9 Si 3.432009 2.941563 1.925828 2.471728 2.849171 10 C 3.992674 3.631995 3.126583 4.042686 3.559877 11 H 4.820267 4.626993 4.086218 4.898538 4.570301 12 H 3.424460 3.307587 3.292413 4.282270 3.862525 13 H 4.601123 3.979615 3.382659 4.356081 3.312868 14 C 3.567044 3.740924 3.194648 3.333471 4.520839 15 H 4.610967 4.775120 4.113347 4.259659 5.291324 16 H 3.745889 3.923210 3.349751 3.123890 4.749197 17 H 3.105484 3.646872 3.550705 3.826260 4.955019 18 C 5.192202 4.485551 3.079543 3.206112 3.380752 19 C 5.776122 5.114493 3.683760 3.363002 4.093165 20 C 7.147650 6.416056 4.940080 4.571889 5.080584 21 C 7.927805 7.105733 5.601832 5.447672 5.450658 22 C 7.531810 6.683988 5.236215 5.361900 4.946553 23 C 6.241682 5.443450 4.068753 4.371469 3.923683 24 H 6.223706 5.440013 4.229583 4.776717 3.960530 25 H 8.366611 7.487828 6.082923 6.304907 5.626997 26 H 8.993810 8.149334 6.636835 6.433134 6.402268 27 H 7.742820 7.057834 5.624157 5.075596 5.836031 28 H 5.357957 4.834708 3.541939 2.972283 4.258521 29 C 1.504377 2.531280 3.983974 4.399944 4.989824 30 H 2.163126 3.270950 4.643584 5.190300 5.645543 31 H 2.163015 3.241015 4.610315 4.795461 5.717719 32 H 2.160937 2.674681 4.193593 4.662109 4.895166 33 H 1.089344 2.120755 2.867433 3.167053 4.301533 34 H 2.089844 1.094737 2.207428 2.795186 2.545130 6 7 8 9 10 6 H 0.000000 7 H 1.770000 0.000000 8 H 1.765957 1.770751 0.000000 9 Si 3.839650 3.000978 3.090263 0.000000 10 C 4.577093 3.854124 3.159979 1.892554 0.000000 11 H 5.618735 4.724967 4.192838 2.508107 1.096306 12 H 4.741117 4.415641 3.379411 2.490591 1.095979 13 H 4.311935 3.517784 2.669896 2.523291 1.095956 14 C 5.360872 4.725215 4.868841 1.898942 3.092788 15 H 6.213123 5.342501 5.568754 2.489007 3.366677 16 H 5.453021 4.904479 5.308570 2.526908 4.055319 17 H 5.728111 5.360747 5.182100 2.528138 3.244318 18 C 4.358392 2.859335 3.772706 1.898714 3.109434 19 C 4.875965 3.463425 4.752435 2.880567 4.418997 20 C 5.786591 4.244235 5.719673 4.195721 5.546827 21 C 6.213826 4.503793 5.887686 4.730515 5.685695 22 C 5.825741 4.059202 5.139315 4.214143 4.750978 23 C 4.919524 3.232458 4.035844 2.906192 3.370296 24 H 4.996124 3.435962 3.771185 3.036379 2.848381 25 H 6.488212 4.735161 5.663489 5.061757 5.282292 26 H 7.099617 5.403178 6.838846 5.817577 6.729387 27 H 6.425385 5.015979 6.581137 5.034730 6.520614 28 H 4.920271 3.819869 5.052857 2.993521 4.772317 29 C 5.042967 5.994101 5.061636 4.887274 5.155898 30 H 5.826602 6.639590 5.555229 5.208897 5.149643 31 H 5.687676 6.677817 5.938294 5.547879 6.044930 32 H 4.761465 5.962396 4.885674 5.372648 5.536650 33 H 4.730789 5.056821 4.573683 3.147739 3.868857 34 H 2.390351 3.619081 2.686449 3.825698 4.272666 11 12 13 14 15 11 H 0.000000 12 H 1.771516 0.000000 13 H 1.770327 1.766051 0.000000 14 C 3.237048 3.360339 4.058614 0.000000 15 H 3.152469 3.795052 4.326554 1.096729 0.000000 16 H 4.288866 4.317232 4.942072 1.096451 1.767413 17 H 3.390596 3.154562 4.297699 1.095074 1.766654 18 C 3.378229 4.054120 3.306866 3.048283 3.136116 19 C 4.659070 5.281316 4.693215 3.455906 3.513056 20 C 5.681152 6.494412 5.672930 4.768048 4.654159 21 C 5.717995 6.728753 5.602022 5.576175 5.351571 22 C 4.741362 5.830434 4.513238 5.343248 5.118533 23 C 3.457059 4.442047 3.201975 4.211311 4.106963 24 H 2.884876 3.917476 2.447958 4.491613 4.399032 25 H 5.188330 6.364443 4.885316 6.260920 5.981083 26 H 6.717456 7.785024 6.594827 6.612267 6.333743 27 H 6.662363 7.423031 6.702991 5.369863 5.261971 28 H 5.082298 5.476711 5.207912 3.128881 3.352146 29 C 5.948071 4.372008 5.706697 4.908405 5.906634 30 H 5.814779 4.223096 5.754103 5.104792 5.992890 31 H 6.792061 5.317807 6.664100 5.298048 6.303698 32 H 6.428974 4.752290 5.898596 5.709290 6.726250 33 H 4.510443 3.392434 4.682010 2.740904 3.758255 34 H 5.331263 3.888288 4.388511 4.816314 5.830427 16 17 18 19 20 16 H 0.000000 17 H 1.769357 0.000000 18 C 3.353670 4.018016 0.000000 19 C 3.321944 4.529661 1.408609 0.000000 20 C 4.599355 5.857077 2.448126 1.395310 0.000000 21 C 5.630948 6.635175 2.831994 2.417378 1.396387 22 C 5.658683 6.310876 2.446980 2.782242 2.412433 23 C 4.675132 5.100431 1.406603 2.402643 2.783821 24 H 5.151748 5.216358 2.163384 3.396341 3.871183 25 H 6.662790 7.177504 3.426564 3.869562 3.399841 26 H 6.619775 7.680323 3.919080 3.403793 2.158326 27 H 5.002407 6.455904 3.428233 2.155086 1.087343 28 H 2.670744 4.165999 2.167295 1.088833 2.140552 29 C 5.074802 4.248067 6.679206 7.277365 8.645819 30 H 5.433896 4.279489 7.083080 7.797704 9.183664 31 H 5.267690 4.620968 7.277105 7.703759 9.063294 32 H 5.891001 5.150470 7.091199 7.735703 9.063437 33 H 2.899271 2.146640 4.911479 5.412541 6.804984 34 H 5.000056 4.711442 5.224847 5.883236 7.106418 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418485 1.396860 0.000000 24 H 3.394487 2.142644 1.087562 0.000000 25 H 2.156155 1.087341 2.155753 2.460221 0.000000 26 H 1.087085 2.157642 3.405141 4.290575 2.487280 27 H 2.157240 3.399641 3.871146 4.958524 4.301021 28 H 3.393907 3.870837 3.397850 4.310290 4.958171 29 C 9.421100 8.988206 7.677594 7.573121 9.787136 30 H 9.891490 9.360451 8.002698 7.791202 10.109680 31 H 9.958079 9.653033 8.385234 8.385179 10.513373 32 H 9.771036 9.290389 7.997260 7.838156 10.038998 33 H 7.652948 7.325118 6.049782 6.108421 8.204834 34 H 7.710872 7.238105 6.038639 5.955065 7.968185 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289265 2.457740 0.000000 29 C 10.486390 9.221163 6.828330 0.000000 30 H 10.972775 9.816735 7.409659 1.098693 0.000000 31 H 11.007368 9.531987 7.117115 1.098973 1.760372 32 H 10.820412 9.662311 7.353063 1.095599 1.774638 33 H 8.720686 7.363561 4.921186 2.204967 2.569103 34 H 8.721494 7.754130 5.670277 2.711404 3.501469 31 32 33 34 31 H 0.000000 32 H 1.774003 0.000000 33 H 2.580790 3.106298 0.000000 34 H 3.461620 2.391585 3.067590 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2622437 0.3021005 0.2980180 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5330553615 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000819 0.000242 0.000740 Rot= 1.000000 -0.000055 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936944765 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011294818 -0.011128622 0.007103383 2 6 -0.012082944 0.011427906 -0.006343477 3 6 0.000612877 -0.001458003 -0.001277901 4 1 -0.000490373 0.001519875 0.000053803 5 6 -0.000104544 -0.000055073 -0.000099046 6 1 -0.000002503 -0.000024198 -0.000009976 7 1 -0.000000671 0.000051432 -0.000055052 8 1 0.000022057 0.000024118 0.000001608 9 14 -0.000178315 0.000145534 -0.000031491 10 6 -0.000035339 -0.000040033 -0.000071134 11 1 0.000090841 -0.000058316 0.000103023 12 1 0.000004314 0.000124408 -0.000002502 13 1 -0.000044330 -0.000080812 -0.000095499 14 6 0.000003193 -0.000038983 -0.000041704 15 1 0.000068397 -0.000005049 -0.000004137 16 1 -0.000032711 -0.000023470 -0.000049334 17 1 -0.000034286 -0.000017855 0.000045834 18 6 -0.000001366 -0.000091184 0.000004877 19 6 0.000020109 -0.000043756 -0.000018324 20 6 -0.000002806 0.000016797 0.000003545 21 6 0.000004087 -0.000000307 0.000002401 22 6 -0.000006640 0.000008782 0.000010096 23 6 -0.000057191 0.000137312 0.000059366 24 1 0.000007402 -0.000028137 -0.000010295 25 1 -0.000001336 -0.000003540 -0.000000001 26 1 -0.000003393 0.000004726 0.000003424 27 1 -0.000000769 -0.000001551 0.000001586 28 1 0.000004543 -0.000013765 -0.000005206 29 6 0.000813518 -0.000568049 0.000735681 30 1 0.000024826 -0.000001741 0.000130637 31 1 0.000075560 0.000076215 0.000016458 32 1 -0.000017171 0.000001598 -0.000082993 33 1 0.000466520 -0.000578100 0.000298580 34 1 -0.000416374 0.000721838 -0.000376230 ------------------------------------------------------------------- Cartesian Forces: Max 0.012082944 RMS 0.002482569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019337472 RMS 0.001477168 Search for a local minimum. Step number 84 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846593 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01934 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84020 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87208 -0.00111 0.00000 -0.00288 -0.00288 2.86921 R5 2.06875 -0.00056 0.00000 -0.00146 -0.00146 2.06729 R6 2.08511 0.00003 0.00000 0.00007 0.00007 2.08518 R7 2.92599 -0.00009 0.00000 -0.00023 -0.00023 2.92576 R8 3.63929 -0.00004 0.00000 -0.00011 -0.00011 3.63918 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07485 R10 2.06796 -0.00003 0.00000 -0.00008 -0.00008 2.06788 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57641 -0.00004 0.00000 -0.00009 -0.00009 3.57632 R13 3.58848 -0.00006 0.00000 -0.00015 -0.00015 3.58833 R14 3.58805 0.00000 0.00000 0.00001 0.00001 3.58806 R15 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 R16 2.07110 -0.00002 0.00000 -0.00005 -0.00005 2.07105 R17 2.07106 0.00001 0.00000 0.00003 0.00003 2.07108 R18 2.07252 -0.00001 0.00000 -0.00002 -0.00002 2.07250 R19 2.07199 0.00000 0.00000 0.00001 0.00001 2.07200 R20 2.06939 0.00001 0.00000 0.00002 0.00002 2.06940 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65810 0.00001 0.00000 0.00003 0.00003 2.65812 R23 2.63675 0.00000 0.00000 0.00000 0.00000 2.63676 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63879 0.00000 0.00000 0.00001 0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00001 0.00000 0.00001 0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07623 0.00001 0.00000 0.00003 0.00003 2.07626 R33 2.07676 0.00003 0.00000 0.00008 0.00008 2.07684 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17263 -0.00082 0.00000 -0.00212 -0.00212 2.17051 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01620 0.00107 0.00000 0.00277 0.00277 2.01897 A4 2.25316 -0.00047 0.00000 -0.00123 -0.00123 2.25193 A5 2.03677 -0.00050 0.00000 -0.00130 -0.00130 2.03546 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88782 0.00007 0.00000 0.00016 0.00016 1.88797 A8 1.90933 0.00005 0.00000 -0.00025 -0.00025 1.90908 A9 2.03752 -0.00026 0.00000 -0.00034 -0.00034 2.03718 A10 1.85169 0.00041 0.00000 0.00000 0.00000 1.85169 A11 1.85292 -0.00041 0.00000 -0.00010 -0.00010 1.85282 A12 1.91483 0.00020 0.00000 0.00055 0.00055 1.91538 A13 1.93275 0.00003 0.00000 0.00008 0.00008 1.93283 A14 1.95287 -0.00009 0.00000 -0.00024 -0.00024 1.95263 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87942 0.00002 0.00000 0.00006 0.00006 1.87948 A17 1.86962 0.00000 0.00000 -0.00001 -0.00001 1.86961 A18 1.88150 0.00004 0.00000 0.00010 0.00010 1.88161 A19 1.91866 0.00002 0.00000 0.00005 0.00005 1.91871 A20 1.97715 -0.00007 0.00000 -0.00017 -0.00017 1.97698 A21 1.87201 0.00001 0.00000 0.00004 0.00004 1.87204 A22 1.90793 0.00003 0.00000 0.00008 0.00008 1.90801 A23 1.92337 -0.00002 0.00000 -0.00005 -0.00005 1.92331 A24 1.86353 0.00002 0.00000 0.00006 0.00006 1.86359 A25 1.94245 -0.00001 0.00000 -0.00002 -0.00002 1.94243 A26 1.92019 -0.00004 0.00000 -0.00011 -0.00011 1.92008 A27 1.96262 0.00001 0.00000 0.00003 0.00003 1.96265 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88181 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87373 0.00001 0.00000 0.00004 0.00004 1.87376 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.95921 0.00001 0.00000 0.00002 0.00002 1.95924 A33 1.96213 -0.00005 0.00000 -0.00012 -0.00012 1.96200 A34 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A35 1.87482 0.00003 0.00000 0.00008 0.00008 1.87490 A36 1.87934 0.00001 0.00000 0.00004 0.00004 1.87938 A37 2.10171 0.00000 0.00000 -0.00001 -0.00001 2.10170 A38 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A39 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12199 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A54 2.07089 0.00000 0.00000 0.00001 0.00001 2.07090 A55 1.94516 -0.00017 0.00000 -0.00044 -0.00044 1.94472 A56 1.94471 -0.00014 0.00000 -0.00035 -0.00035 1.94436 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88405 0.00002 0.00000 0.00005 0.00005 1.88411 A60 1.88272 0.00001 0.00000 0.00003 0.00003 1.88274 D1 3.11975 -0.00030 0.00000 0.00002 0.00002 3.11977 D2 -0.02429 0.00031 0.00000 0.00003 0.00003 -0.02426 D3 0.01118 -0.00031 0.00000 -0.00002 -0.00002 0.01116 D4 -3.13287 0.00030 0.00000 -0.00001 -0.00001 -3.13287 D5 2.15470 -0.00002 0.00000 -0.00004 -0.00004 2.15466 D6 -2.05579 -0.00006 0.00000 -0.00017 -0.00017 -2.05596 D7 0.04845 -0.00003 0.00000 -0.00009 -0.00009 0.04836 D8 -1.01859 -0.00002 0.00000 -0.00006 -0.00006 -1.01865 D9 1.05410 -0.00007 0.00000 -0.00018 -0.00018 1.05392 D10 -3.12485 -0.00004 0.00000 -0.00010 -0.00010 -3.12495 D11 -1.39626 0.00118 0.00000 0.00000 0.00000 -1.39626 D12 2.87736 0.00063 0.00000 0.00004 0.00004 2.87740 D13 0.69052 0.00051 0.00000 -0.00023 -0.00023 0.69029 D14 1.74773 0.00058 0.00000 -0.00001 -0.00001 1.74772 D15 -0.26183 0.00003 0.00000 0.00003 0.00003 -0.26180 D16 -2.44867 -0.00008 0.00000 -0.00024 -0.00024 -2.44891 D17 0.96736 0.00016 0.00000 0.00009 0.00009 0.96745 D18 3.06427 0.00015 0.00000 0.00006 0.00006 3.06433 D19 -1.11143 0.00013 0.00000 0.00003 0.00003 -1.11140 D20 -1.06524 -0.00017 0.00000 0.00003 0.00003 -1.06521 D21 1.03167 -0.00018 0.00000 0.00000 0.00000 1.03167 D22 3.13916 -0.00019 0.00000 -0.00003 -0.00003 3.13913 D23 -3.05976 0.00000 0.00000 -0.00013 -0.00013 -3.05989 D24 -0.96285 -0.00001 0.00000 -0.00016 -0.00016 -0.96301 D25 1.14464 -0.00002 0.00000 -0.00019 -0.00019 1.14445 D26 1.04824 0.00011 0.00000 -0.00009 -0.00009 1.04815 D27 -1.09192 0.00011 0.00000 -0.00011 -0.00011 -1.09202 D28 3.13950 0.00011 0.00000 -0.00010 -0.00010 3.13939 D29 -3.12957 -0.00028 0.00000 -0.00018 -0.00018 -3.12974 D30 1.01347 -0.00029 0.00000 -0.00020 -0.00020 1.01327 D31 -1.03831 -0.00029 0.00000 -0.00019 -0.00019 -1.03850 D32 -1.13583 0.00008 0.00000 0.00004 0.00004 -1.13579 D33 3.00720 0.00007 0.00000 0.00002 0.00002 3.00722 D34 0.95543 0.00007 0.00000 0.00002 0.00002 0.95545 D35 -3.07346 -0.00007 0.00000 -0.00017 -0.00017 -3.07363 D36 -0.98887 -0.00006 0.00000 -0.00016 -0.00016 -0.98903 D37 1.09870 -0.00006 0.00000 -0.00017 -0.00017 1.09853 D38 -0.89295 -0.00011 0.00000 -0.00030 -0.00030 -0.89325 D39 1.19164 -0.00011 0.00000 -0.00029 -0.00029 1.19135 D40 -3.00398 -0.00011 0.00000 -0.00030 -0.00030 -3.00427 D41 1.14999 -0.00008 0.00000 -0.00021 -0.00021 1.14978 D42 -3.04860 -0.00008 0.00000 -0.00020 -0.00020 -3.04880 D43 -0.96103 -0.00008 0.00000 -0.00021 -0.00021 -0.96124 D44 -2.91927 0.00004 0.00000 0.00011 0.00011 -2.91917 D45 -0.83999 0.00005 0.00000 0.00012 0.00012 -0.83987 D46 1.28210 0.00004 0.00000 0.00009 0.00009 1.28219 D47 1.21782 0.00004 0.00000 0.00010 0.00010 1.21792 D48 -2.98608 0.00005 0.00000 0.00012 0.00012 -2.98596 D49 -0.86399 0.00004 0.00000 0.00009 0.00009 -0.86390 D50 -0.86256 0.00003 0.00000 0.00009 0.00009 -0.86247 D51 1.21672 0.00004 0.00000 0.00011 0.00011 1.21683 D52 -2.94437 0.00003 0.00000 0.00008 0.00008 -2.94429 D53 1.24713 -0.00008 0.00000 -0.00021 -0.00021 1.24691 D54 -1.88957 -0.00012 0.00000 -0.00031 -0.00031 -1.88988 D55 -2.94781 -0.00006 0.00000 -0.00016 -0.00016 -2.94797 D56 0.19868 -0.00010 0.00000 -0.00026 -0.00026 0.19843 D57 -0.87747 -0.00002 0.00000 -0.00006 -0.00006 -0.87753 D58 2.26902 -0.00006 0.00000 -0.00016 -0.00016 2.26887 D59 -3.13405 -0.00003 0.00000 -0.00009 -0.00009 -3.13414 D60 0.01053 -0.00003 0.00000 -0.00009 -0.00009 0.01044 D61 0.00289 0.00000 0.00000 0.00000 0.00000 0.00290 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13611 0.00004 0.00000 0.00009 0.00009 3.13620 D64 -0.00986 0.00004 0.00000 0.00010 0.00010 -0.00976 D65 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D66 3.13648 0.00000 0.00000 0.00001 0.00001 3.13649 D67 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D68 3.14147 0.00000 0.00000 0.00000 0.00000 3.14146 D69 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D70 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D71 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D72 -3.13995 0.00000 0.00000 0.00001 0.00001 -3.13994 D73 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D74 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00081 D75 0.00210 0.00000 0.00000 0.00000 0.00000 0.00209 D76 -3.13856 0.00000 0.00000 -0.00001 -0.00001 -3.13856 D77 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14113 D78 0.00141 0.00000 0.00000 -0.00001 -0.00001 0.00140 D79 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D80 -3.13900 0.00000 0.00000 -0.00001 -0.00001 -3.13901 D81 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D82 0.00166 0.00000 0.00000 -0.00001 -0.00001 0.00165 Item Value Threshold Converged? Maximum Force 0.019337 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029395 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-1.530814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347270 0.682610 0.320649 2 6 0 0.443176 -0.179090 0.951308 3 6 0 1.518087 0.092191 1.988739 4 1 0 2.428475 0.425682 1.461923 5 6 0 1.893376 -1.231829 2.698103 6 1 0 2.197177 -1.992298 1.966721 7 1 0 2.721062 -1.097352 3.401162 8 1 0 1.042430 -1.642088 3.256100 9 14 0 1.132046 1.446974 3.301800 10 6 0 -0.410207 0.968239 4.288636 11 1 0 -0.690549 1.756956 4.996612 12 1 0 -1.256016 0.810853 3.609707 13 1 0 -0.271736 0.042419 4.858579 14 6 0 0.885632 3.172766 2.549065 15 1 0 0.897599 3.924410 3.347614 16 1 0 1.680805 3.434350 1.840903 17 1 0 -0.071040 3.266821 2.024532 18 6 0 2.637666 1.561075 4.452983 19 6 0 3.844540 2.124906 3.994980 20 6 0 4.969141 2.213548 4.816143 21 6 0 4.913960 1.739316 6.128384 22 6 0 3.730162 1.178740 6.608915 23 6 0 2.610103 1.091893 5.778757 24 1 0 1.698329 0.653039 6.177337 25 1 0 3.677505 0.809552 7.630305 26 1 0 5.787580 1.808025 6.771673 27 1 0 5.886984 2.653987 4.434184 28 1 0 3.912810 2.506916 2.977645 29 6 0 -1.365787 0.297878 -0.715456 30 1 0 -2.370707 0.645364 -0.438784 31 1 0 -1.136904 0.750651 -1.690362 32 1 0 -1.409584 -0.788413 -0.851178 33 1 0 -0.258576 1.748866 0.521854 34 1 0 0.313607 -1.236329 0.701878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571123 1.518319 0.000000 4 H 3.012188 2.137262 1.103430 0.000000 5 C 3.786536 2.502525 1.548247 2.135840 0.000000 6 H 4.042139 2.719431 2.192428 2.480916 1.097965 7 H 4.698136 3.468970 2.203883 2.483121 1.094276 8 H 3.994040 2.794912 2.200041 3.068528 1.097171 9 Si 3.414658 2.939972 1.925771 2.471622 2.849571 10 C 3.978752 3.630755 3.126548 4.042621 3.560420 11 H 4.810061 4.625807 4.086174 4.898431 4.570848 12 H 3.414699 3.306708 3.292363 4.282149 3.862931 13 H 4.583487 3.978307 3.382591 4.356065 3.313469 14 C 3.561848 3.739456 3.194355 3.332973 4.520864 15 H 4.606678 4.773625 4.113082 4.259168 5.291525 16 H 3.741167 3.921741 3.349382 3.123255 4.749021 17 H 3.107678 3.645617 3.550335 3.825725 4.954844 18 C 5.172787 4.483937 3.079541 3.206138 3.381403 19 C 5.757794 5.112887 3.683654 3.362883 4.093482 20 C 7.128637 6.414517 4.940055 4.571898 5.081048 21 C 7.907398 7.104246 5.601931 5.447856 5.451464 22 C 7.510917 6.682551 5.236400 5.362184 4.947633 23 C 6.221295 5.441988 4.068923 4.371714 3.924769 24 H 6.203720 5.438679 4.229822 4.777022 3.961798 25 H 8.345418 7.486474 6.083170 6.305266 5.628230 26 H 8.973218 8.147879 6.636950 6.433343 6.403086 27 H 7.724857 7.056330 5.624078 5.075526 5.836304 28 H 5.341909 4.833118 3.541684 2.971902 4.258458 29 C 1.502967 2.505583 3.958751 4.376498 4.961303 30 H 2.161579 3.244999 4.617531 5.166536 5.616611 31 H 2.161554 3.215508 4.584575 4.770160 5.689591 32 H 2.160000 2.655739 4.172751 4.642753 4.868630 33 H 1.088693 2.096164 2.837756 3.139234 4.272178 34 H 2.065047 1.093964 2.207204 2.795105 2.545703 6 7 8 9 10 6 H 0.000000 7 H 1.770030 0.000000 8 H 1.765952 1.770758 0.000000 9 Si 3.839991 3.001406 3.090700 0.000000 10 C 4.577610 3.854752 3.160711 1.892505 0.000000 11 H 5.619262 4.725635 4.193579 2.508053 1.096311 12 H 4.741476 4.416093 3.380061 2.490441 1.095950 13 H 4.312592 3.518519 2.670681 2.523279 1.095971 14 C 5.360705 4.725334 4.869015 1.898865 3.092773 15 H 6.213147 5.342844 5.569134 2.488926 3.366724 16 H 5.452612 4.904373 5.308534 2.526860 4.055297 17 H 5.727694 5.360686 5.182081 2.527978 3.244177 18 C 4.359127 2.860160 3.773270 1.898719 3.109340 19 C 4.876372 3.463780 4.752684 2.880575 4.418934 20 C 5.787239 4.244773 5.720029 4.195732 5.546751 21 C 6.214925 4.504801 5.888349 4.730530 5.685594 22 C 5.827134 4.060610 5.140267 4.214162 4.750859 23 C 4.920809 3.233893 4.036837 2.906209 3.370166 24 H 4.997594 3.437586 3.772458 3.036400 2.848239 25 H 6.489832 4.736741 5.664612 5.061781 5.282170 26 H 7.100775 5.404174 6.839516 5.817591 6.729285 27 H 6.425808 5.016248 6.581326 5.034740 6.520548 28 H 4.920192 3.819736 5.052807 2.993526 4.772284 29 C 5.013351 5.966200 5.033511 4.868053 5.138429 30 H 5.797351 6.611230 5.525768 5.186890 5.127993 31 H 5.658102 6.650010 5.911191 5.527629 6.026927 32 H 4.732718 5.936335 4.859102 5.357618 5.522886 33 H 4.702624 5.026890 4.546130 3.122991 3.849808 34 H 2.391475 3.619570 2.686982 3.824859 4.271868 11 12 13 14 15 11 H 0.000000 12 H 1.771545 0.000000 13 H 1.770338 1.766063 0.000000 14 C 3.237182 3.360097 4.058624 0.000000 15 H 3.152660 3.794864 4.326686 1.096719 0.000000 16 H 4.288994 4.316981 4.942062 1.096458 1.767413 17 H 3.390685 3.154160 4.297543 1.095082 1.766701 18 C 3.378005 4.053974 3.306879 3.048290 3.136084 19 C 4.658936 5.281177 4.693216 3.455982 3.513083 20 C 5.680945 6.494276 5.672953 4.768101 4.654146 21 C 5.717669 6.728623 5.602080 5.576175 5.351492 22 C 4.740943 5.830313 4.513323 5.343208 5.118417 23 C 3.456640 4.441918 3.202049 4.211264 4.106858 24 H 2.884351 3.917369 2.448088 4.491532 4.398905 25 H 5.187852 6.364341 4.885434 6.260857 5.980941 26 H 6.717113 7.784897 6.594892 6.612263 6.333654 27 H 6.662201 7.422893 6.703001 5.369946 5.261992 28 H 5.082281 5.476576 5.207887 3.129032 3.352262 29 C 5.934019 4.356860 5.686130 4.898057 5.897727 30 H 5.796732 4.202404 5.729858 5.091046 5.980868 31 H 6.776983 5.301749 6.643699 5.284887 6.292309 32 H 6.418144 4.741385 5.881012 5.702684 6.720391 33 H 4.495568 3.377809 4.660399 2.728789 3.748954 34 H 5.330368 3.887176 4.388164 4.814502 5.828738 16 17 18 19 20 16 H 0.000000 17 H 1.769392 0.000000 18 C 3.353759 4.017964 0.000000 19 C 3.322114 4.529724 1.408621 0.000000 20 C 4.599518 5.857125 2.448138 1.395312 0.000000 21 C 5.631068 6.635141 2.832005 2.417385 1.396394 22 C 5.658761 6.310768 2.446992 2.782260 2.412453 23 C 4.675190 5.100299 1.406617 2.402668 2.783846 24 H 5.151763 5.216159 2.163396 3.396365 3.871208 25 H 6.662849 7.177357 3.426577 3.869580 3.399858 26 H 6.619896 7.680291 3.919090 3.403799 2.158330 27 H 5.002601 6.456008 3.428246 2.155088 1.087343 28 H 2.670985 4.166166 2.167309 1.088836 2.140556 29 C 5.064992 4.242466 6.658533 7.257667 8.625526 30 H 5.421270 4.269476 7.060575 7.776670 9.162251 31 H 5.254669 4.611681 7.255677 7.682868 9.042038 32 H 5.884686 5.148430 7.073504 7.718710 9.045355 33 H 2.888243 2.144154 4.886437 5.388838 6.781289 34 H 4.998184 4.709110 5.224702 5.883018 7.106534 21 22 23 24 25 21 C 0.000000 22 C 1.395182 0.000000 23 C 2.418502 1.396867 0.000000 24 H 3.394507 2.142654 1.087562 0.000000 25 H 2.156165 1.087341 2.155758 2.460234 0.000000 26 H 1.087085 2.157651 3.405156 4.290595 2.487291 27 H 2.157246 3.399660 3.871171 4.958549 4.301038 28 H 3.393917 3.870857 3.397877 4.310315 4.958192 29 C 9.399527 8.966104 7.655910 7.551526 9.764647 30 H 9.868678 9.336763 7.979077 7.767250 10.085535 31 H 9.935954 9.630658 8.363267 8.363537 10.490797 32 H 9.751457 9.270365 7.978062 7.819011 10.018360 33 H 7.628132 7.299821 6.024614 6.083980 8.179556 34 H 7.711334 7.238680 6.038974 5.955486 7.968973 26 27 28 29 30 26 H 0.000000 27 H 2.487848 0.000000 28 H 4.289273 2.457743 0.000000 29 C 10.464621 9.201778 6.810464 0.000000 30 H 10.949891 9.796420 7.390531 1.098708 0.000000 31 H 10.985106 9.511453 7.097489 1.099014 1.760626 32 H 10.800394 9.644951 7.338048 1.095613 1.774696 33 H 8.695962 7.341218 4.899593 2.205043 2.569365 34 H 8.722091 7.754173 5.669678 2.680110 3.470940 31 32 33 34 31 H 0.000000 32 H 1.774064 0.000000 33 H 2.581044 3.106094 0.000000 34 H 3.431455 2.362626 3.044863 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2630550 0.3030507 0.2989750 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6238804987 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000321 -0.000731 Rot= 1.000000 0.000064 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937169713 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004868576 0.006726824 -0.005932972 2 6 0.004097349 -0.006556169 0.006674758 3 6 0.001657751 -0.001882184 -0.000385794 4 1 -0.000502630 0.001452602 0.000078884 5 6 0.000122353 0.000061642 0.000069126 6 1 -0.000022133 0.000006869 -0.000000040 7 1 0.000019265 -0.000033573 0.000010670 8 1 -0.000001230 -0.000000310 0.000018332 9 14 0.000039332 -0.000001884 0.000027508 10 6 -0.000026000 -0.000024573 -0.000053158 11 1 0.000070265 -0.000064338 0.000093404 12 1 -0.000054851 0.000125813 0.000018781 13 1 -0.000041605 -0.000072601 -0.000114841 14 6 -0.000021732 0.000006279 -0.000008396 15 1 0.000062788 0.000013398 -0.000006840 16 1 -0.000038602 -0.000029913 -0.000046898 17 1 -0.000025505 0.000041089 0.000058026 18 6 -0.000007450 -0.000072453 0.000019800 19 6 0.000010753 -0.000043804 -0.000009688 20 6 -0.000007683 0.000011959 0.000007895 21 6 -0.000004536 -0.000002876 0.000000759 22 6 -0.000003346 0.000010393 0.000001413 23 6 -0.000047078 0.000145658 0.000045967 24 1 0.000007237 -0.000028043 -0.000009550 25 1 -0.000000756 -0.000003787 0.000000203 26 1 -0.000003425 0.000004558 0.000003899 27 1 -0.000000265 -0.000001682 0.000001777 28 1 0.000004522 -0.000015204 -0.000003185 29 6 -0.000490184 0.000329317 -0.000409606 30 1 -0.000023909 -0.000057340 -0.000046076 31 1 -0.000077942 0.000013167 0.000005595 32 1 0.000060896 0.000004859 -0.000002969 33 1 -0.000219013 0.000344676 -0.000224910 34 1 0.000335943 -0.000408369 0.000118125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006726824 RMS 0.001463507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011253640 RMS 0.000867650 Search for a local minimum. Step number 85 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847248 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84020 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05856 R4 2.86921 0.00065 0.00000 0.00288 0.00288 2.87208 R5 2.06729 0.00033 0.00000 0.00146 0.00146 2.06875 R6 2.08518 -0.00001 0.00000 -0.00007 -0.00007 2.08511 R7 2.92576 0.00005 0.00000 0.00021 0.00021 2.92597 R8 3.63918 0.00003 0.00000 0.00011 0.00011 3.63929 R9 2.07485 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06788 0.00002 0.00000 0.00008 0.00008 2.06796 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57632 0.00002 0.00000 0.00009 0.00009 3.57641 R13 3.58833 0.00003 0.00000 0.00015 0.00015 3.58849 R14 3.58806 0.00000 0.00000 -0.00001 -0.00001 3.58805 R15 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R16 2.07105 0.00001 0.00000 0.00005 0.00005 2.07110 R17 2.07108 -0.00001 0.00000 -0.00002 -0.00002 2.07106 R18 2.07250 0.00000 0.00000 0.00002 0.00002 2.07251 R19 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07199 R20 2.06940 0.00000 0.00000 -0.00001 -0.00001 2.06939 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65812 -0.00001 0.00000 -0.00003 -0.00003 2.65809 R23 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63675 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63880 0.00000 0.00000 -0.00001 -0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 -0.00001 0.00000 -0.00003 -0.00003 2.07623 R33 2.07684 -0.00002 0.00000 -0.00008 -0.00008 2.07676 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17051 0.00048 0.00000 0.00213 0.00213 2.17264 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01897 -0.00062 0.00000 -0.00277 -0.00277 2.01620 A4 2.25193 0.00027 0.00000 0.00122 0.00122 2.25315 A5 2.03546 0.00030 0.00000 0.00131 0.00131 2.03677 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88797 -0.00004 0.00000 -0.00019 -0.00019 1.88779 A8 1.90908 0.00021 0.00000 0.00028 0.00028 1.90936 A9 2.03718 -0.00005 0.00000 0.00033 0.00033 2.03751 A10 1.85169 0.00042 0.00000 0.00005 0.00005 1.85174 A11 1.85282 -0.00037 0.00000 0.00002 0.00002 1.85284 A12 1.91538 -0.00013 0.00000 -0.00051 -0.00051 1.91488 A13 1.93283 -0.00002 0.00000 -0.00008 -0.00008 1.93275 A14 1.95263 0.00005 0.00000 0.00024 0.00024 1.95287 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87948 -0.00001 0.00000 -0.00005 -0.00005 1.87943 A17 1.86961 0.00000 0.00000 0.00000 0.00000 1.86962 A18 1.88161 -0.00002 0.00000 -0.00010 -0.00010 1.88150 A19 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 A20 1.97698 0.00003 0.00000 0.00011 0.00011 1.97709 A21 1.87204 0.00000 0.00000 -0.00002 -0.00002 1.87202 A22 1.90801 -0.00001 0.00000 -0.00004 -0.00004 1.90798 A23 1.92331 0.00000 0.00000 0.00002 0.00002 1.92333 A24 1.86359 -0.00002 0.00000 -0.00007 -0.00007 1.86352 A25 1.94243 0.00001 0.00000 0.00003 0.00003 1.94246 A26 1.92008 0.00003 0.00000 0.00013 0.00013 1.92021 A27 1.96265 -0.00001 0.00000 -0.00007 -0.00007 1.96258 A28 1.88181 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87376 -0.00001 0.00000 -0.00003 -0.00003 1.87373 A31 1.91011 0.00001 0.00000 0.00003 0.00003 1.91013 A32 1.95924 -0.00001 0.00000 -0.00006 -0.00006 1.95918 A33 1.96200 0.00003 0.00000 0.00014 0.00014 1.96214 A34 1.87428 0.00000 0.00000 -0.00001 -0.00001 1.87428 A35 1.87490 -0.00002 0.00000 -0.00007 -0.00007 1.87483 A36 1.87938 -0.00001 0.00000 -0.00004 -0.00004 1.87934 A37 2.10170 0.00000 0.00000 0.00002 0.00002 2.10172 A38 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A39 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12198 A53 2.09030 0.00000 0.00000 -0.00001 -0.00001 2.09030 A54 2.07090 0.00000 0.00000 0.00000 0.00000 2.07090 A55 1.94472 0.00010 0.00000 0.00044 0.00044 1.94516 A56 1.94436 0.00008 0.00000 0.00035 0.00035 1.94470 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88411 -0.00001 0.00000 -0.00006 -0.00006 1.88405 A60 1.88274 0.00000 0.00000 -0.00002 -0.00002 1.88272 D1 3.11977 -0.00032 0.00000 -0.00010 -0.00010 3.11966 D2 -0.02426 0.00033 0.00000 0.00012 0.00012 -0.02415 D3 0.01116 -0.00034 0.00000 -0.00016 -0.00016 0.01100 D4 -3.13287 0.00032 0.00000 0.00007 0.00007 -3.13281 D5 2.15466 -0.00007 0.00000 -0.00029 -0.00029 2.15437 D6 -2.05596 -0.00004 0.00000 -0.00017 -0.00017 -2.05612 D7 0.04836 -0.00005 0.00000 -0.00024 -0.00024 0.04812 D8 -1.01865 -0.00004 0.00000 -0.00019 -0.00019 -1.01884 D9 1.05392 -0.00001 0.00000 -0.00006 -0.00006 1.05386 D10 -3.12495 -0.00003 0.00000 -0.00014 -0.00014 -3.12509 D11 -1.39626 0.00117 0.00000 0.00000 0.00000 -1.39626 D12 2.87740 0.00059 0.00000 -0.00010 -0.00010 2.87730 D13 0.69029 0.00062 0.00000 0.00009 0.00009 0.69038 D14 1.74772 0.00053 0.00000 -0.00022 -0.00022 1.74750 D15 -0.26180 -0.00005 0.00000 -0.00032 -0.00032 -0.26212 D16 -2.44891 -0.00002 0.00000 -0.00013 -0.00013 -2.44904 D17 0.96745 0.00008 0.00000 -0.00018 -0.00018 0.96727 D18 3.06433 0.00009 0.00000 -0.00014 -0.00014 3.06418 D19 -1.11140 0.00010 0.00000 -0.00012 -0.00012 -1.11152 D20 -1.06521 -0.00020 0.00000 -0.00013 -0.00013 -1.06534 D21 1.03167 -0.00020 0.00000 -0.00009 -0.00009 1.03158 D22 3.13913 -0.00019 0.00000 -0.00007 -0.00007 3.13906 D23 -3.05989 0.00007 0.00000 0.00007 0.00007 -3.05982 D24 -0.96301 0.00008 0.00000 0.00011 0.00011 -0.96290 D25 1.14445 0.00008 0.00000 0.00013 0.00013 1.14458 D26 1.04815 0.00012 0.00000 -0.00014 -0.00014 1.04801 D27 -1.09202 0.00011 0.00000 -0.00016 -0.00016 -1.09219 D28 3.13939 0.00012 0.00000 -0.00013 -0.00013 3.13926 D29 -3.12974 -0.00025 0.00000 -0.00016 -0.00016 -3.12990 D30 1.01327 -0.00025 0.00000 -0.00019 -0.00019 1.01308 D31 -1.03850 -0.00024 0.00000 -0.00015 -0.00015 -1.03865 D32 -1.13579 -0.00001 0.00000 -0.00034 -0.00034 -1.13613 D33 3.00722 -0.00002 0.00000 -0.00037 -0.00037 3.00686 D34 0.95545 -0.00001 0.00000 -0.00033 -0.00033 0.95512 D35 -3.07363 -0.00010 0.00000 -0.00044 -0.00044 -3.07407 D36 -0.98903 -0.00010 0.00000 -0.00043 -0.00043 -0.98946 D37 1.09853 -0.00010 0.00000 -0.00043 -0.00043 1.09810 D38 -0.89325 -0.00007 0.00000 -0.00033 -0.00033 -0.89358 D39 1.19135 -0.00007 0.00000 -0.00032 -0.00032 1.19104 D40 -3.00427 -0.00007 0.00000 -0.00031 -0.00031 -3.00459 D41 1.14978 -0.00010 0.00000 -0.00043 -0.00043 1.14936 D42 -3.04880 -0.00009 0.00000 -0.00042 -0.00042 -3.04922 D43 -0.96124 -0.00009 0.00000 -0.00041 -0.00041 -0.96165 D44 -2.91917 0.00005 0.00000 0.00023 0.00023 -2.91894 D45 -0.83987 0.00005 0.00000 0.00021 0.00021 -0.83966 D46 1.28219 0.00005 0.00000 0.00021 0.00021 1.28241 D47 1.21792 0.00004 0.00000 0.00018 0.00018 1.21810 D48 -2.98596 0.00004 0.00000 0.00016 0.00016 -2.98580 D49 -0.86390 0.00004 0.00000 0.00016 0.00016 -0.86374 D50 -0.86247 0.00005 0.00000 0.00022 0.00022 -0.86225 D51 1.21683 0.00004 0.00000 0.00020 0.00020 1.21703 D52 -2.94429 0.00005 0.00000 0.00020 0.00020 -2.94409 D53 1.24691 -0.00005 0.00000 -0.00022 -0.00022 1.24670 D54 -1.88988 -0.00008 0.00000 -0.00038 -0.00038 -1.89025 D55 -2.94797 -0.00005 0.00000 -0.00022 -0.00022 -2.94819 D56 0.19843 -0.00009 0.00000 -0.00038 -0.00038 0.19804 D57 -0.87753 -0.00007 0.00000 -0.00030 -0.00030 -0.87783 D58 2.26887 -0.00010 0.00000 -0.00046 -0.00046 2.26841 D59 -3.13414 -0.00003 0.00000 -0.00014 -0.00014 -3.13428 D60 0.01044 -0.00003 0.00000 -0.00015 -0.00015 0.01029 D61 0.00290 0.00000 0.00000 0.00001 0.00001 0.00290 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13620 0.00003 0.00000 0.00015 0.00015 3.13635 D64 -0.00976 0.00004 0.00000 0.00017 0.00017 -0.00958 D65 -0.00073 0.00000 0.00000 -0.00001 -0.00001 -0.00074 D66 3.13649 0.00000 0.00000 0.00002 0.00002 3.13651 D67 -0.00258 0.00000 0.00000 -0.00001 -0.00001 -0.00259 D68 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D69 3.13606 0.00000 0.00000 0.00000 0.00000 3.13606 D70 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00308 D71 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D72 -3.13994 0.00000 0.00000 0.00001 0.00001 -3.13993 D73 3.13916 0.00000 0.00000 0.00001 0.00001 3.13917 D74 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 D75 0.00209 0.00000 0.00000 -0.00001 -0.00001 0.00209 D76 -3.13856 0.00000 0.00000 -0.00001 -0.00001 -3.13857 D77 -3.14113 0.00000 0.00000 -0.00001 -0.00001 -3.14114 D78 0.00140 0.00000 0.00000 -0.00001 -0.00001 0.00139 D79 -0.00174 0.00000 0.00000 0.00001 0.00001 -0.00173 D80 -3.13901 0.00000 0.00000 -0.00002 -0.00002 -3.13902 D81 3.13892 0.00000 0.00000 0.00001 0.00001 3.13893 D82 0.00165 0.00000 0.00000 -0.00002 -0.00002 0.00164 Item Value Threshold Converged? Maximum Force 0.011254 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.029189 0.001800 NO RMS Displacement 0.008479 0.001200 NO Predicted change in Energy=-3.892402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360181 0.690496 0.308060 2 6 0 0.447093 -0.185582 0.953708 3 6 0 1.522279 0.088253 1.992411 4 1 0 2.432551 0.421778 1.465490 5 6 0 1.898494 -1.234368 2.704135 6 1 0 2.203210 -1.995692 1.974068 7 1 0 2.725795 -1.098255 3.407394 8 1 0 1.047649 -1.644487 3.262452 9 14 0 1.134862 1.444288 3.303860 10 6 0 -0.407534 0.965679 4.290623 11 1 0 -0.688411 1.754792 4.997941 12 1 0 -1.253183 0.807421 3.611655 13 1 0 -0.268804 0.040349 4.861273 14 6 0 0.887698 3.169261 2.549290 15 1 0 0.899117 3.921750 3.347063 16 1 0 1.682910 3.430489 1.841050 17 1 0 -0.068875 3.262425 2.024428 18 6 0 2.639965 1.560564 4.455492 19 6 0 3.846754 2.124380 3.997284 20 6 0 4.970916 2.214738 4.818857 21 6 0 4.915353 1.742306 6.131724 22 6 0 3.731624 1.181790 6.612460 23 6 0 2.612013 1.093218 5.781891 24 1 0 1.700279 0.654431 6.180636 25 1 0 3.678668 0.813987 7.634335 26 1 0 5.788627 1.812363 6.775337 27 1 0 5.888717 2.655113 4.436722 28 1 0 3.915313 2.505009 2.979453 29 6 0 -1.379035 0.304496 -0.729288 30 1 0 -2.384398 0.651446 -0.453610 31 1 0 -1.150187 0.756666 -1.704435 32 1 0 -1.421994 -0.781915 -0.864207 33 1 0 -0.274022 1.758089 0.506790 34 1 0 0.320612 -1.244648 0.707068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596804 1.519840 0.000000 4 H 3.034997 2.138422 1.103394 0.000000 5 C 3.814169 2.504099 1.548359 2.135949 0.000000 6 H 4.069664 2.720585 2.192449 2.481010 1.097936 7 H 4.725330 3.470739 2.204184 2.483441 1.094316 8 H 4.020268 2.796314 2.200151 3.068627 1.097202 9 Si 3.431935 2.941551 1.925830 2.471665 2.849211 10 C 3.992340 3.631914 3.126633 4.042683 3.560185 11 H 4.820315 4.627120 4.086283 4.898523 4.570416 12 H 3.424158 3.307821 3.292771 4.282450 3.863361 13 H 4.600303 3.979022 3.382401 4.355932 3.312903 14 C 3.567155 3.740987 3.194592 3.333145 4.520800 15 H 4.611114 4.775212 4.113285 4.259289 5.291282 16 H 3.745910 3.923084 3.349515 3.123355 4.748924 17 H 3.105736 3.647110 3.550797 3.826070 4.955167 18 C 5.192214 4.485555 3.079560 3.206238 3.380633 19 C 5.776219 5.114389 3.683546 3.362857 4.092571 20 C 7.147811 6.416065 4.940024 4.571988 5.080174 21 C 7.927965 7.105910 5.602031 5.448104 5.450724 22 C 7.531912 6.684260 5.236591 5.362510 4.947039 23 C 6.241711 5.443672 4.069107 4.371996 3.924200 24 H 6.223660 5.440301 4.230068 4.777337 3.961428 25 H 8.366712 7.488191 6.083421 6.305655 5.627758 26 H 8.994004 8.149548 6.637067 6.433619 6.402374 27 H 7.743016 7.057776 5.623985 5.075538 5.835392 28 H 5.358045 4.834405 3.541408 2.971619 4.257499 29 C 1.504377 2.531283 3.983971 4.399885 4.989859 30 H 2.163127 3.270856 4.643526 5.190249 5.645424 31 H 2.163012 3.241119 4.610370 4.795475 5.717880 32 H 2.160937 2.674679 4.193590 4.661960 4.895243 33 H 1.089345 2.120755 2.867424 3.167076 4.301505 34 H 2.089849 1.094737 2.207427 2.795079 2.545209 6 7 8 9 10 6 H 0.000000 7 H 1.770003 0.000000 8 H 1.765956 1.770748 0.000000 9 Si 3.839685 3.001051 3.090283 0.000000 10 C 4.577350 3.854564 3.160326 1.892552 0.000000 11 H 5.618844 4.725094 4.192961 2.508116 1.096307 12 H 4.741918 4.416513 3.380477 2.490602 1.095978 13 H 4.311875 3.518210 2.669821 2.523263 1.095958 14 C 5.360802 4.725107 4.868917 1.898947 3.092836 15 H 6.213042 5.342363 5.568861 2.489028 3.366897 16 H 5.452692 4.904137 5.308419 2.526888 4.055324 17 H 5.728237 5.360811 5.182384 2.528152 3.244283 18 C 4.358346 2.859230 3.772422 1.898712 3.109392 19 C 4.875411 3.462643 4.751770 2.880576 4.419004 20 C 5.786255 4.243669 5.719094 4.195726 5.546792 21 C 6.214053 4.503879 5.887463 4.730511 5.685589 22 C 5.826416 4.059895 5.139467 4.214132 4.750816 23 C 4.920163 3.233224 4.036067 2.906176 3.370135 24 H 4.997130 3.437217 3.771836 3.036348 2.848140 25 H 6.489215 4.736209 5.663897 5.061743 5.282089 26 H 7.099908 5.403303 6.838644 5.817573 6.729271 27 H 6.424766 5.015114 6.580380 5.034740 6.520606 28 H 4.919188 3.818586 5.051920 2.993539 4.772390 29 C 5.042963 5.994120 5.061750 4.887238 5.155627 30 H 5.826415 6.639494 5.555121 5.208875 5.149222 31 H 5.687893 6.677930 5.938516 5.547729 6.044497 32 H 4.761424 5.962448 4.885946 5.372734 5.536740 33 H 4.730799 5.056788 4.573621 3.147543 3.868221 34 H 2.390299 3.619129 2.686715 3.825795 4.272892 11 12 13 14 15 11 H 0.000000 12 H 1.771516 0.000000 13 H 1.770329 1.766054 0.000000 14 C 3.237395 3.360100 4.058676 0.000000 15 H 3.152990 3.794924 4.326910 1.096728 0.000000 16 H 4.289181 4.316962 4.942062 1.096452 1.767411 17 H 3.390952 3.154190 4.297608 1.095076 1.766659 18 C 3.377878 4.054119 3.307060 3.048270 3.135979 19 C 4.658929 5.281329 4.693344 3.456078 3.513102 20 C 5.680810 6.494404 5.673132 4.768094 4.653988 21 C 5.717323 6.728714 5.602337 5.576023 5.351118 22 C 4.740434 5.830376 4.513643 5.342968 5.117938 23 C 3.456162 4.441998 3.202371 4.211048 4.106458 24 H 2.883644 3.917398 2.448490 4.491250 4.398451 25 H 5.187202 6.364366 4.885788 6.260552 5.980367 26 H 6.716731 7.784978 6.595161 6.612092 6.333236 27 H 6.662143 7.423034 6.703155 5.370004 5.261922 28 H 5.082459 5.476753 5.207939 3.129333 3.352570 29 C 5.948232 4.371791 5.705853 4.908567 5.906872 30 H 5.814908 4.222600 5.753013 5.105234 5.993453 31 H 6.792005 5.317329 6.663217 5.297902 6.303573 32 H 6.429448 4.752665 5.898057 5.709503 6.726575 33 H 4.510228 3.391564 4.681044 2.740950 3.758302 34 H 5.331637 3.889015 4.388170 4.816426 5.830601 16 17 18 19 20 16 H 0.000000 17 H 1.769356 0.000000 18 C 3.353785 4.017986 0.000000 19 C 3.322271 4.529841 1.408610 0.000000 20 C 4.599605 5.857130 2.448124 1.395309 0.000000 21 C 5.631033 6.634996 2.831991 2.417378 1.396388 22 C 5.658642 6.310537 2.446978 2.782243 2.412434 23 C 4.675072 5.100113 1.406602 2.402644 2.783822 24 H 5.151583 5.215899 2.163379 3.396340 3.871184 25 H 6.662678 7.177046 3.426562 3.869563 3.399842 26 H 6.619852 7.680114 3.919077 3.403793 2.158326 27 H 5.002753 6.456074 3.428233 2.155086 1.087343 28 H 2.671347 4.166473 2.167298 1.088834 2.140552 29 C 5.074837 4.248389 6.679222 7.277453 8.645971 30 H 5.434293 4.280132 7.083078 7.797900 9.183868 31 H 5.267469 4.620874 7.277101 7.703873 9.063510 32 H 5.890941 5.150905 7.091255 7.735654 9.063467 33 H 2.899440 2.146703 4.911474 5.412810 6.805279 34 H 4.999867 4.711777 5.224872 5.882988 7.106299 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418485 1.396860 0.000000 24 H 3.394490 2.142648 1.087562 0.000000 25 H 2.156155 1.087341 2.155753 2.460228 0.000000 26 H 1.087085 2.157641 3.405140 4.290579 2.487280 27 H 2.157240 3.399642 3.871147 4.958525 4.301021 28 H 3.393908 3.870839 3.397852 4.310288 4.958173 29 C 9.421258 8.988312 7.677630 7.573089 9.787244 30 H 9.891560 9.360360 8.002547 7.790881 10.109503 31 H 9.958295 9.653163 8.385254 8.385103 10.513503 32 H 9.771218 9.290665 7.997496 7.838462 10.039366 33 H 7.653087 7.325062 6.049623 6.108065 8.204693 34 H 7.711059 7.238526 6.039036 5.955663 7.968786 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289266 2.457740 0.000000 29 C 10.486584 9.221349 6.828406 0.000000 30 H 10.972864 9.817049 7.409991 1.098694 0.000000 31 H 11.007641 9.532265 7.117218 1.098972 1.760372 32 H 10.820626 9.662271 7.352851 1.095599 1.774637 33 H 8.720857 7.363991 4.921634 2.204966 2.569185 34 H 8.721720 7.753854 5.669703 2.711414 3.501346 31 32 33 34 31 H 0.000000 32 H 1.774005 0.000000 33 H 2.580703 3.106299 0.000000 34 H 3.461770 2.391589 3.067594 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2623410 0.3020921 0.2980150 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5327983209 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000819 0.000245 0.000740 Rot= 1.000000 -0.000055 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936945854 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011293397 -0.011128854 0.007106298 2 6 -0.012074893 0.011426756 -0.006352831 3 6 0.000606943 -0.001447817 -0.001274951 4 1 -0.000488405 0.001512983 0.000053836 5 6 -0.000104696 -0.000055597 -0.000099662 6 1 -0.000002269 -0.000024102 -0.000010005 7 1 -0.000000753 0.000051479 -0.000054961 8 1 0.000022036 0.000023998 0.000001428 9 14 -0.000176880 0.000141420 -0.000031370 10 6 -0.000035078 -0.000040123 -0.000070724 11 1 0.000090192 -0.000057984 0.000102234 12 1 0.000004637 0.000123458 -0.000002469 13 1 -0.000044075 -0.000080251 -0.000094785 14 6 0.000002814 -0.000039086 -0.000041797 15 1 0.000067442 -0.000005161 -0.000004031 16 1 -0.000032354 -0.000023113 -0.000048716 17 1 -0.000033971 -0.000018077 0.000045293 18 6 -0.000004087 -0.000082767 0.000007518 19 6 0.000020828 -0.000045925 -0.000019080 20 6 -0.000002522 0.000015998 0.000003243 21 6 0.000004080 -0.000000237 0.000002400 22 6 -0.000006424 0.000008121 0.000009852 23 6 -0.000055743 0.000133227 0.000057876 24 1 0.000006962 -0.000026785 -0.000009817 25 1 -0.000001355 -0.000003424 0.000000030 26 1 -0.000003278 0.000004423 0.000003294 27 1 -0.000000912 -0.000001123 0.000001714 28 1 0.000004198 -0.000012790 -0.000004882 29 6 0.000814183 -0.000567986 0.000735103 30 1 0.000024897 -0.000001209 0.000130257 31 1 0.000075951 0.000075668 0.000016371 32 1 -0.000017697 0.000001561 -0.000082457 33 1 0.000466555 -0.000578139 0.000298568 34 1 -0.000419724 0.000721457 -0.000372774 ------------------------------------------------------------------- Cartesian Forces: Max 0.012074893 RMS 0.002482252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019338742 RMS 0.001477197 Search for a local minimum. Step number 86 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846649 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01934 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05856 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87208 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06875 -0.00056 0.00000 -0.00146 -0.00146 2.06729 R6 2.08511 0.00003 0.00000 0.00007 0.00007 2.08518 R7 2.92597 -0.00009 0.00000 -0.00023 -0.00023 2.92575 R8 3.63929 -0.00004 0.00000 -0.00011 -0.00011 3.63918 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07485 R10 2.06796 -0.00003 0.00000 -0.00008 -0.00008 2.06788 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57641 -0.00004 0.00000 -0.00009 -0.00009 3.57631 R13 3.58849 -0.00006 0.00000 -0.00015 -0.00015 3.58834 R14 3.58805 0.00000 0.00000 0.00001 0.00001 3.58805 R15 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 R16 2.07110 -0.00002 0.00000 -0.00005 -0.00005 2.07104 R17 2.07106 0.00001 0.00000 0.00003 0.00003 2.07109 R18 2.07251 -0.00001 0.00000 -0.00002 -0.00002 2.07250 R19 2.07199 0.00000 0.00000 0.00001 0.00001 2.07201 R20 2.06939 0.00001 0.00000 0.00002 0.00002 2.06941 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65809 0.00001 0.00000 0.00002 0.00002 2.65812 R23 2.63675 0.00000 0.00000 0.00000 0.00000 2.63676 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63879 0.00000 0.00000 0.00001 0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00001 0.00000 0.00001 0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07623 0.00001 0.00000 0.00003 0.00003 2.07626 R33 2.07676 0.00003 0.00000 0.00008 0.00008 2.07683 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17264 -0.00082 0.00000 -0.00212 -0.00212 2.17051 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01620 0.00107 0.00000 0.00277 0.00277 2.01897 A4 2.25315 -0.00047 0.00000 -0.00123 -0.00123 2.25192 A5 2.03677 -0.00050 0.00000 -0.00130 -0.00130 2.03547 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88779 0.00007 0.00000 0.00016 0.00016 1.88794 A8 1.90936 0.00005 0.00000 -0.00025 -0.00025 1.90911 A9 2.03751 -0.00026 0.00000 -0.00034 -0.00034 2.03717 A10 1.85174 0.00041 0.00000 0.00000 0.00000 1.85174 A11 1.85284 -0.00041 0.00000 -0.00009 -0.00009 1.85275 A12 1.91488 0.00020 0.00000 0.00055 0.00055 1.91543 A13 1.93275 0.00003 0.00000 0.00008 0.00008 1.93284 A14 1.95287 -0.00009 0.00000 -0.00024 -0.00024 1.95262 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87943 0.00002 0.00000 0.00006 0.00006 1.87949 A17 1.86962 0.00000 0.00000 -0.00001 -0.00001 1.86961 A18 1.88150 0.00004 0.00000 0.00010 0.00010 1.88160 A19 1.91871 0.00002 0.00000 0.00005 0.00005 1.91876 A20 1.97709 -0.00007 0.00000 -0.00017 -0.00017 1.97692 A21 1.87202 0.00001 0.00000 0.00004 0.00004 1.87206 A22 1.90798 0.00003 0.00000 0.00008 0.00008 1.90806 A23 1.92333 -0.00002 0.00000 -0.00005 -0.00005 1.92328 A24 1.86352 0.00002 0.00000 0.00006 0.00006 1.86358 A25 1.94246 -0.00001 0.00000 -0.00002 -0.00002 1.94244 A26 1.92021 -0.00004 0.00000 -0.00011 -0.00011 1.92010 A27 1.96258 0.00001 0.00000 0.00003 0.00003 1.96261 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88181 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87373 0.00001 0.00000 0.00004 0.00004 1.87377 A31 1.91013 0.00000 0.00000 0.00000 0.00000 1.91013 A32 1.95918 0.00001 0.00000 0.00002 0.00002 1.95920 A33 1.96214 -0.00005 0.00000 -0.00012 -0.00012 1.96202 A34 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A35 1.87483 0.00003 0.00000 0.00007 0.00007 1.87490 A36 1.87934 0.00001 0.00000 0.00004 0.00004 1.87937 A37 2.10172 0.00000 0.00000 -0.00001 -0.00001 2.10172 A38 2.13631 0.00000 0.00000 0.00000 0.00000 2.13631 A39 2.04514 0.00000 0.00000 0.00000 0.00000 2.04515 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 -0.00001 -0.00001 2.12198 A53 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A54 2.07090 0.00000 0.00000 0.00001 0.00001 2.07091 A55 1.94516 -0.00017 0.00000 -0.00044 -0.00044 1.94472 A56 1.94470 -0.00014 0.00000 -0.00035 -0.00035 1.94435 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88405 0.00002 0.00000 0.00005 0.00005 1.88410 A60 1.88272 0.00001 0.00000 0.00003 0.00003 1.88275 D1 3.11966 -0.00029 0.00000 0.00002 0.00002 3.11968 D2 -0.02415 0.00031 0.00000 0.00003 0.00003 -0.02412 D3 0.01100 -0.00031 0.00000 -0.00002 -0.00002 0.01098 D4 -3.13281 0.00030 0.00000 -0.00001 -0.00001 -3.13282 D5 2.15437 -0.00001 0.00000 -0.00004 -0.00004 2.15433 D6 -2.05612 -0.00006 0.00000 -0.00016 -0.00016 -2.05629 D7 0.04812 -0.00003 0.00000 -0.00009 -0.00009 0.04803 D8 -1.01884 -0.00002 0.00000 -0.00005 -0.00005 -1.01889 D9 1.05386 -0.00007 0.00000 -0.00018 -0.00018 1.05368 D10 -3.12509 -0.00004 0.00000 -0.00010 -0.00010 -3.12519 D11 -1.39626 0.00117 0.00000 0.00000 0.00000 -1.39626 D12 2.87730 0.00062 0.00000 0.00004 0.00004 2.87734 D13 0.69038 0.00051 0.00000 -0.00023 -0.00023 0.69015 D14 1.74750 0.00058 0.00000 -0.00001 -0.00001 1.74750 D15 -0.26212 0.00003 0.00000 0.00004 0.00004 -0.26208 D16 -2.44904 -0.00008 0.00000 -0.00023 -0.00023 -2.44927 D17 0.96727 0.00016 0.00000 0.00009 0.00009 0.96735 D18 3.06418 0.00015 0.00000 0.00006 0.00006 3.06424 D19 -1.11152 0.00013 0.00000 0.00003 0.00003 -1.11149 D20 -1.06534 -0.00017 0.00000 0.00003 0.00003 -1.06531 D21 1.03158 -0.00018 0.00000 0.00000 0.00000 1.03158 D22 3.13906 -0.00019 0.00000 -0.00003 -0.00003 3.13903 D23 -3.05982 0.00000 0.00000 -0.00013 -0.00013 -3.05994 D24 -0.96290 -0.00001 0.00000 -0.00016 -0.00016 -0.96306 D25 1.14458 -0.00002 0.00000 -0.00019 -0.00019 1.14440 D26 1.04801 0.00011 0.00000 -0.00009 -0.00009 1.04792 D27 -1.09219 0.00011 0.00000 -0.00011 -0.00011 -1.09230 D28 3.13926 0.00011 0.00000 -0.00011 -0.00011 3.13916 D29 -3.12990 -0.00028 0.00000 -0.00018 -0.00018 -3.13008 D30 1.01308 -0.00029 0.00000 -0.00020 -0.00020 1.01289 D31 -1.03865 -0.00028 0.00000 -0.00019 -0.00019 -1.03884 D32 -1.13613 0.00008 0.00000 0.00004 0.00004 -1.13609 D33 3.00686 0.00007 0.00000 0.00002 0.00002 3.00688 D34 0.95512 0.00007 0.00000 0.00003 0.00003 0.95515 D35 -3.07407 -0.00006 0.00000 -0.00017 -0.00017 -3.07424 D36 -0.98946 -0.00006 0.00000 -0.00016 -0.00016 -0.98962 D37 1.09810 -0.00006 0.00000 -0.00017 -0.00017 1.09794 D38 -0.89358 -0.00011 0.00000 -0.00030 -0.00030 -0.89387 D39 1.19104 -0.00011 0.00000 -0.00028 -0.00028 1.19075 D40 -3.00459 -0.00011 0.00000 -0.00030 -0.00030 -3.00488 D41 1.14936 -0.00008 0.00000 -0.00021 -0.00021 1.14915 D42 -3.04922 -0.00008 0.00000 -0.00020 -0.00020 -3.04941 D43 -0.96165 -0.00008 0.00000 -0.00021 -0.00021 -0.96186 D44 -2.91894 0.00004 0.00000 0.00010 0.00010 -2.91884 D45 -0.83966 0.00005 0.00000 0.00012 0.00012 -0.83954 D46 1.28241 0.00004 0.00000 0.00009 0.00009 1.28250 D47 1.21810 0.00004 0.00000 0.00010 0.00010 1.21821 D48 -2.98580 0.00005 0.00000 0.00012 0.00012 -2.98569 D49 -0.86374 0.00004 0.00000 0.00009 0.00009 -0.86365 D50 -0.86225 0.00003 0.00000 0.00009 0.00009 -0.86216 D51 1.21703 0.00004 0.00000 0.00010 0.00010 1.21713 D52 -2.94409 0.00003 0.00000 0.00008 0.00008 -2.94401 D53 1.24670 -0.00008 0.00000 -0.00021 -0.00021 1.24649 D54 -1.89025 -0.00012 0.00000 -0.00030 -0.00030 -1.89055 D55 -2.94819 -0.00006 0.00000 -0.00016 -0.00016 -2.94835 D56 0.19804 -0.00010 0.00000 -0.00025 -0.00025 0.19779 D57 -0.87783 -0.00002 0.00000 -0.00006 -0.00006 -0.87789 D58 2.26841 -0.00006 0.00000 -0.00015 -0.00015 2.26826 D59 -3.13428 -0.00003 0.00000 -0.00008 -0.00008 -3.13437 D60 0.01029 -0.00003 0.00000 -0.00008 -0.00008 0.01021 D61 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13635 0.00003 0.00000 0.00009 0.00009 3.13644 D64 -0.00958 0.00004 0.00000 0.00010 0.00010 -0.00949 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13651 0.00000 0.00000 0.00001 0.00001 3.13652 D67 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00260 D68 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D69 3.13606 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00308 0.00000 0.00000 0.00000 0.00000 -0.00309 D71 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D72 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13993 D73 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D74 -0.00080 0.00000 0.00000 0.00001 0.00001 -0.00079 D75 0.00209 0.00000 0.00000 0.00000 0.00000 0.00208 D76 -3.13857 0.00000 0.00000 -0.00001 -0.00001 -3.13858 D77 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D78 0.00139 0.00000 0.00000 -0.00001 -0.00001 0.00138 D79 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D80 -3.13902 0.00000 0.00000 -0.00001 -0.00001 -3.13903 D81 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D82 0.00164 0.00000 0.00000 -0.00001 -0.00001 0.00163 Item Value Threshold Converged? Maximum Force 0.019339 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029373 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-1.519083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347595 0.682552 0.320846 2 6 0 0.443146 -0.179078 0.951229 3 6 0 1.518172 0.092277 1.988521 4 1 0 2.428381 0.426053 1.461572 5 6 0 1.893848 -1.231728 2.697688 6 1 0 2.197594 -1.992097 1.966179 7 1 0 2.721677 -1.097164 3.400561 8 1 0 1.043103 -1.642168 3.255862 9 14 0 1.132118 1.446929 3.301715 10 6 0 -0.410156 0.968184 4.288509 11 1 0 -0.690116 1.756588 4.996987 12 1 0 -1.256130 0.811471 3.609633 13 1 0 -0.271892 0.041990 4.857897 14 6 0 0.885843 3.172781 2.549060 15 1 0 0.898132 3.924428 3.347600 16 1 0 1.680918 3.434201 1.840726 17 1 0 -0.070922 3.267021 2.024724 18 6 0 2.637692 1.560900 4.452967 19 6 0 3.844755 2.124292 3.994924 20 6 0 4.969235 2.213061 4.816240 21 6 0 4.913730 1.739418 6.128680 22 6 0 3.729739 1.179285 6.609252 23 6 0 2.609803 1.092304 5.778941 24 1 0 1.697878 0.653783 6.177540 25 1 0 3.676835 0.810546 7.630791 26 1 0 5.787251 1.808240 6.772092 27 1 0 5.887235 2.653138 4.434244 28 1 0 3.913278 2.505842 2.977432 29 6 0 -1.366132 0.297786 -0.715226 30 1 0 -2.371168 0.644661 -0.438200 31 1 0 -1.137661 0.751103 -1.689975 32 1 0 -1.409432 -0.788466 -0.851419 33 1 0 -0.259213 1.748781 0.522334 34 1 0 0.313926 -1.236286 0.701485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571118 1.518318 0.000000 4 H 3.012157 2.137239 1.103431 0.000000 5 C 3.786544 2.502544 1.548238 2.135872 0.000000 6 H 4.042135 2.719421 2.192425 2.480996 1.097966 7 H 4.698133 3.468978 2.203871 2.483121 1.094275 8 H 3.994080 2.794980 2.200032 3.068551 1.097171 9 Si 3.414586 2.939960 1.925772 2.471560 2.849611 10 C 3.978423 3.630672 3.126597 4.042619 3.560725 11 H 4.810110 4.625932 4.086238 4.898418 4.570960 12 H 3.414407 3.306939 3.292719 4.282328 3.863763 13 H 4.582672 3.977714 3.382334 4.355916 3.313501 14 C 3.561958 3.739519 3.194300 3.332651 4.520825 15 H 4.606825 4.773717 4.113020 4.258801 5.291482 16 H 3.741186 3.921616 3.349147 3.122725 4.748749 17 H 3.107930 3.645855 3.550427 3.825539 4.954992 18 C 5.172800 4.483941 3.079558 3.206265 3.381284 19 C 5.757887 5.112782 3.683440 3.362737 4.092888 20 C 7.128794 6.414524 4.939995 4.571994 5.080634 21 C 7.907556 7.104418 5.602125 5.448283 5.451523 22 C 7.511021 6.682819 5.236771 5.362788 4.948112 23 C 6.221326 5.442207 4.069275 4.372239 3.925281 24 H 6.203680 5.438965 4.230303 4.777640 3.962691 25 H 8.345521 7.486832 6.083663 6.306009 5.628982 26 H 8.973410 8.148088 6.637177 6.433823 6.403184 27 H 7.725047 7.056270 5.623903 5.075466 5.835662 28 H 5.341991 4.832816 3.541154 2.971241 4.257439 29 C 1.502966 2.505586 3.958748 4.376440 4.961337 30 H 2.161581 3.244907 4.617474 5.166487 5.616493 31 H 2.161551 3.215610 4.584630 4.770174 5.689750 32 H 2.159999 2.655737 4.172749 4.642606 4.868706 33 H 1.088694 2.096164 2.837747 3.139257 4.272151 34 H 2.065051 1.093965 2.207204 2.795000 2.545781 6 7 8 9 10 6 H 0.000000 7 H 1.770033 0.000000 8 H 1.765950 1.770755 0.000000 9 Si 3.840025 3.001479 3.090719 0.000000 10 C 4.577865 3.855190 3.161054 1.892503 0.000000 11 H 5.619369 4.725760 4.193699 2.508062 1.096312 12 H 4.742273 4.416961 3.381120 2.490452 1.095949 13 H 4.312529 3.518943 2.670603 2.523252 1.095973 14 C 5.360635 4.725227 4.869089 1.898870 3.092821 15 H 6.213067 5.342706 5.569239 2.488948 3.366943 16 H 5.452285 4.904033 5.308384 2.526840 4.055301 17 H 5.727819 5.360750 5.182363 2.527992 3.244141 18 C 4.359081 2.860056 3.772985 1.898717 3.109298 19 C 4.875818 3.462998 4.752019 2.880583 4.418942 20 C 5.786898 4.244203 5.719447 4.195737 5.546716 21 C 6.215144 4.504879 5.888120 4.730526 5.685490 22 C 5.827800 4.061294 5.140412 4.214151 4.750699 23 C 4.921443 3.234653 4.037055 2.906194 3.370007 24 H 4.998595 3.438836 3.773105 3.036369 2.847998 25 H 6.490824 4.737778 5.665012 5.061766 5.281969 26 H 7.101056 5.404289 6.839307 5.817588 6.729170 27 H 6.425185 5.015379 6.580566 5.034750 6.520540 28 H 4.919112 3.818456 5.051872 2.993544 4.772357 29 C 5.013346 5.966218 5.033624 4.868017 5.138160 30 H 5.797165 6.611135 5.525661 5.186869 5.127574 31 H 5.658316 6.650122 5.911410 5.527480 6.026496 32 H 4.732676 5.936386 4.859371 5.357703 5.522973 33 H 4.702633 5.026857 4.546068 3.122799 3.849180 34 H 2.391423 3.619617 2.687243 3.824954 4.272087 11 12 13 14 15 11 H 0.000000 12 H 1.771544 0.000000 13 H 1.770340 1.766066 0.000000 14 C 3.237528 3.359858 4.058685 0.000000 15 H 3.153179 3.794735 4.327041 1.096718 0.000000 16 H 4.289308 4.316711 4.942052 1.096459 1.767411 17 H 3.391040 3.153788 4.297451 1.095084 1.766706 18 C 3.377655 4.053974 3.307073 3.048277 3.135948 19 C 4.658797 5.281191 4.693345 3.456156 3.513134 20 C 5.680606 6.494268 5.673155 4.768150 4.653983 21 C 5.717002 6.728585 5.602394 5.576028 5.351047 22 C 4.740021 5.830257 4.513727 5.342932 5.117830 23 C 3.455748 4.441869 3.202444 4.211003 4.106357 24 H 2.883124 3.917292 2.448620 4.491171 4.398327 25 H 5.186732 6.364265 4.885905 6.260494 5.980233 26 H 6.716394 7.784851 6.595225 6.612093 6.333157 27 H 6.661984 7.422896 6.703165 5.370091 5.261951 28 H 5.082442 5.476618 5.207913 3.129484 3.352687 29 C 5.934178 4.356648 5.685288 4.898219 5.897964 30 H 5.796859 4.201915 5.728771 5.091486 5.981427 31 H 6.776928 5.301275 6.642817 5.284743 6.292186 32 H 6.418611 4.741760 5.880472 5.702896 6.720713 33 H 4.495359 3.376953 4.659443 2.728836 3.749002 34 H 5.330735 3.887893 4.387817 4.814613 5.828910 16 17 18 19 20 16 H 0.000000 17 H 1.769391 0.000000 18 C 3.353875 4.017935 0.000000 19 C 3.322442 4.529905 1.408622 0.000000 20 C 4.599771 5.857181 2.448137 1.395311 0.000000 21 C 5.631156 6.634967 2.832002 2.417385 1.396395 22 C 5.658723 6.310432 2.446990 2.782261 2.412454 23 C 4.675130 5.099983 1.406615 2.402669 2.783847 24 H 5.151598 5.215702 2.163391 3.396364 3.871209 25 H 6.662740 7.176904 3.426575 3.869581 3.399859 26 H 6.619977 7.680087 3.919087 3.403798 2.158330 27 H 5.002949 6.456181 3.428246 2.155088 1.087343 28 H 2.671588 4.166640 2.167311 1.088837 2.140556 29 C 5.065027 4.242788 6.658549 7.257753 8.625674 30 H 5.421663 4.270117 7.060573 7.776863 9.162452 31 H 5.254451 4.611590 7.255673 7.682981 9.042252 32 H 5.884626 5.148863 7.073560 7.718658 9.045381 33 H 2.888409 2.144220 4.886433 5.389104 6.781581 34 H 4.997999 4.709442 5.224725 5.882770 7.106413 21 22 23 24 25 21 C 0.000000 22 C 1.395182 0.000000 23 C 2.418502 1.396867 0.000000 24 H 3.394509 2.142659 1.087562 0.000000 25 H 2.156165 1.087341 2.155759 2.460241 0.000000 26 H 1.087085 2.157650 3.405156 4.290598 2.487290 27 H 2.157247 3.399661 3.871172 4.958550 4.301038 28 H 3.393917 3.870859 3.397879 4.310314 4.958194 29 C 9.399682 8.966210 7.655947 7.551497 9.764755 30 H 9.868746 9.336673 7.978928 7.766932 10.085360 31 H 9.936170 9.630788 8.363289 8.363464 10.490929 32 H 9.751634 9.270638 7.978297 7.819317 10.018725 33 H 7.628273 7.299769 6.024461 6.083632 8.179421 34 H 7.711515 7.239093 6.039366 5.956077 7.969565 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289273 2.457744 0.000000 29 C 10.464812 9.201959 6.810536 0.000000 30 H 10.949978 9.796729 7.390859 1.098709 0.000000 31 H 10.985377 9.511727 7.097590 1.099013 1.760627 32 H 10.800604 9.644906 7.337834 1.095613 1.774695 33 H 8.696133 7.341643 4.900033 2.205042 2.569448 34 H 8.722310 7.753895 5.669108 2.680120 3.470818 31 32 33 34 31 H 0.000000 32 H 1.774065 0.000000 33 H 2.580958 3.106095 0.000000 34 H 3.431604 2.362629 3.044867 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2631513 0.3030425 0.2989719 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6236578026 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000319 -0.000732 Rot= 1.000000 0.000064 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937170856 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004876563 0.006725114 -0.005923926 2 6 0.004111829 -0.006555845 0.006659486 3 6 0.001652044 -0.001872260 -0.000383158 4 1 -0.000500697 0.001445848 0.000078947 5 6 0.000122213 0.000061154 0.000068484 6 1 -0.000021901 0.000006972 -0.000000054 7 1 0.000019198 -0.000033528 0.000010761 8 1 -0.000001226 -0.000000435 0.000018146 9 14 0.000040711 -0.000005781 0.000027552 10 6 -0.000025688 -0.000024704 -0.000052708 11 1 0.000069616 -0.000064003 0.000092593 12 1 -0.000054562 0.000124899 0.000018729 13 1 -0.000041339 -0.000072039 -0.000114093 14 6 -0.000022043 0.000006195 -0.000008447 15 1 0.000061852 0.000013291 -0.000006728 16 1 -0.000038253 -0.000029532 -0.000046280 17 1 -0.000025223 0.000040759 0.000057419 18 6 -0.000010063 -0.000064284 0.000022333 19 6 0.000011440 -0.000045896 -0.000010438 20 6 -0.000007427 0.000011188 0.000007608 21 6 -0.000004553 -0.000002805 0.000000766 22 6 -0.000003117 0.000009751 0.000001177 23 6 -0.000045647 0.000141659 0.000044512 24 1 0.000006805 -0.000026727 -0.000009071 25 1 -0.000000772 -0.000003676 0.000000234 26 1 -0.000003313 0.000004264 0.000003773 27 1 -0.000000404 -0.000001270 0.000001900 28 1 0.000004180 -0.000014255 -0.000002846 29 6 -0.000489899 0.000329293 -0.000409804 30 1 -0.000023724 -0.000056729 -0.000046396 31 1 -0.000077586 0.000012528 0.000005400 32 1 0.000060401 0.000004827 -0.000002479 33 1 -0.000219274 0.000344642 -0.000224602 34 1 0.000332985 -0.000408610 0.000121212 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725114 RMS 0.001462750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011252383 RMS 0.000867439 Search for a local minimum. Step number 87 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847105 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05857 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87208 R5 2.06729 0.00033 0.00000 0.00146 0.00146 2.06875 R6 2.08518 -0.00001 0.00000 -0.00007 -0.00007 2.08512 R7 2.92575 0.00005 0.00000 0.00021 0.00021 2.92596 R8 3.63918 0.00003 0.00000 0.00011 0.00011 3.63929 R9 2.07485 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06788 0.00002 0.00000 0.00008 0.00008 2.06796 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57631 0.00002 0.00000 0.00009 0.00009 3.57640 R13 3.58834 0.00003 0.00000 0.00015 0.00015 3.58850 R14 3.58805 0.00000 0.00000 -0.00001 -0.00001 3.58804 R15 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R16 2.07104 0.00001 0.00000 0.00005 0.00005 2.07109 R17 2.07109 -0.00001 0.00000 -0.00002 -0.00002 2.07106 R18 2.07250 0.00000 0.00000 0.00002 0.00002 2.07251 R19 2.07201 0.00000 0.00000 -0.00001 -0.00001 2.07200 R20 2.06941 0.00000 0.00000 -0.00001 -0.00001 2.06940 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65812 -0.00001 0.00000 -0.00003 -0.00003 2.65809 R23 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63675 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63880 0.00000 0.00000 -0.00001 -0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63968 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 -0.00001 0.00000 -0.00003 -0.00003 2.07623 R33 2.07683 -0.00002 0.00000 -0.00008 -0.00008 2.07675 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17051 0.00048 0.00000 0.00213 0.00213 2.17264 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01897 -0.00062 0.00000 -0.00277 -0.00277 2.01620 A4 2.25192 0.00027 0.00000 0.00122 0.00122 2.25314 A5 2.03547 0.00030 0.00000 0.00131 0.00131 2.03678 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88794 -0.00004 0.00000 -0.00019 -0.00019 1.88775 A8 1.90911 0.00021 0.00000 0.00028 0.00028 1.90939 A9 2.03717 -0.00005 0.00000 0.00033 0.00033 2.03749 A10 1.85174 0.00042 0.00000 0.00005 0.00005 1.85179 A11 1.85275 -0.00037 0.00000 0.00002 0.00002 1.85277 A12 1.91543 -0.00013 0.00000 -0.00051 -0.00051 1.91492 A13 1.93284 -0.00002 0.00000 -0.00008 -0.00008 1.93276 A14 1.95262 0.00005 0.00000 0.00024 0.00024 1.95286 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87949 -0.00001 0.00000 -0.00005 -0.00005 1.87944 A17 1.86961 0.00000 0.00000 0.00000 0.00000 1.86961 A18 1.88160 -0.00002 0.00000 -0.00010 -0.00010 1.88150 A19 1.91876 0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.97692 0.00003 0.00000 0.00011 0.00011 1.97703 A21 1.87206 0.00000 0.00000 -0.00002 -0.00002 1.87204 A22 1.90806 -0.00001 0.00000 -0.00004 -0.00004 1.90802 A23 1.92328 0.00000 0.00000 0.00002 0.00002 1.92330 A24 1.86358 -0.00002 0.00000 -0.00007 -0.00007 1.86351 A25 1.94244 0.00001 0.00000 0.00003 0.00003 1.94247 A26 1.92010 0.00003 0.00000 0.00013 0.00013 1.92022 A27 1.96261 -0.00001 0.00000 -0.00006 -0.00006 1.96254 A28 1.88181 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87377 -0.00001 0.00000 -0.00003 -0.00003 1.87374 A31 1.91013 0.00001 0.00000 0.00003 0.00003 1.91015 A32 1.95920 -0.00001 0.00000 -0.00006 -0.00006 1.95915 A33 1.96202 0.00003 0.00000 0.00013 0.00013 1.96215 A34 1.87428 0.00000 0.00000 -0.00001 -0.00001 1.87428 A35 1.87490 -0.00002 0.00000 -0.00007 -0.00007 1.87483 A36 1.87937 -0.00001 0.00000 -0.00004 -0.00004 1.87933 A37 2.10172 0.00000 0.00000 0.00002 0.00002 2.10174 A38 2.13631 0.00000 0.00000 -0.00002 -0.00002 2.13630 A39 2.04515 0.00000 0.00000 0.00000 0.00000 2.04514 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08707 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09772 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09514 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 0.00001 0.00001 2.12198 A53 2.09030 0.00000 0.00000 -0.00001 -0.00001 2.09029 A54 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A55 1.94472 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94435 0.00008 0.00000 0.00035 0.00035 1.94470 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88410 -0.00001 0.00000 -0.00006 -0.00006 1.88405 A60 1.88275 0.00000 0.00000 -0.00002 -0.00002 1.88273 D1 3.11968 -0.00032 0.00000 -0.00010 -0.00010 3.11958 D2 -0.02412 0.00032 0.00000 0.00011 0.00011 -0.02400 D3 0.01098 -0.00033 0.00000 -0.00015 -0.00015 0.01083 D4 -3.13282 0.00031 0.00000 0.00006 0.00006 -3.13275 D5 2.15433 -0.00006 0.00000 -0.00029 -0.00029 2.15404 D6 -2.05629 -0.00004 0.00000 -0.00016 -0.00016 -2.05645 D7 0.04803 -0.00005 0.00000 -0.00024 -0.00024 0.04779 D8 -1.01889 -0.00004 0.00000 -0.00019 -0.00019 -1.01908 D9 1.05368 -0.00001 0.00000 -0.00006 -0.00006 1.05362 D10 -3.12519 -0.00003 0.00000 -0.00014 -0.00014 -3.12533 D11 -1.39626 0.00117 0.00000 0.00000 0.00000 -1.39626 D12 2.87734 0.00058 0.00000 -0.00010 -0.00010 2.87724 D13 0.69015 0.00062 0.00000 0.00010 0.00010 0.69025 D14 1.74750 0.00053 0.00000 -0.00021 -0.00021 1.74728 D15 -0.26208 -0.00005 0.00000 -0.00031 -0.00031 -0.26240 D16 -2.44927 -0.00001 0.00000 -0.00012 -0.00011 -2.44939 D17 0.96735 0.00008 0.00000 -0.00018 -0.00018 0.96717 D18 3.06424 0.00009 0.00000 -0.00014 -0.00014 3.06410 D19 -1.11149 0.00009 0.00000 -0.00012 -0.00012 -1.11161 D20 -1.06531 -0.00020 0.00000 -0.00012 -0.00012 -1.06543 D21 1.03158 -0.00020 0.00000 -0.00009 -0.00009 1.03149 D22 3.13903 -0.00019 0.00000 -0.00006 -0.00006 3.13897 D23 -3.05994 0.00007 0.00000 0.00007 0.00007 -3.05987 D24 -0.96306 0.00008 0.00000 0.00011 0.00011 -0.96295 D25 1.14440 0.00008 0.00000 0.00013 0.00013 1.14453 D26 1.04792 0.00012 0.00000 -0.00014 -0.00014 1.04778 D27 -1.09230 0.00011 0.00000 -0.00016 -0.00016 -1.09246 D28 3.13916 0.00012 0.00000 -0.00013 -0.00013 3.13903 D29 -3.13008 -0.00024 0.00000 -0.00015 -0.00015 -3.13023 D30 1.01289 -0.00025 0.00000 -0.00018 -0.00018 1.01270 D31 -1.03884 -0.00024 0.00000 -0.00015 -0.00015 -1.03899 D32 -1.13609 -0.00001 0.00000 -0.00033 -0.00033 -1.13642 D33 3.00688 -0.00002 0.00000 -0.00036 -0.00036 3.00652 D34 0.95515 -0.00001 0.00000 -0.00033 -0.00033 0.95482 D35 -3.07424 -0.00010 0.00000 -0.00044 -0.00044 -3.07468 D36 -0.98962 -0.00010 0.00000 -0.00043 -0.00043 -0.99005 D37 1.09794 -0.00010 0.00000 -0.00043 -0.00043 1.09751 D38 -0.89387 -0.00007 0.00000 -0.00033 -0.00033 -0.89420 D39 1.19075 -0.00007 0.00000 -0.00032 -0.00032 1.19043 D40 -3.00488 -0.00007 0.00000 -0.00031 -0.00031 -3.00519 D41 1.14915 -0.00010 0.00000 -0.00042 -0.00042 1.14872 D42 -3.04941 -0.00009 0.00000 -0.00041 -0.00041 -3.04983 D43 -0.96186 -0.00009 0.00000 -0.00041 -0.00041 -0.96227 D44 -2.91884 0.00005 0.00000 0.00023 0.00023 -2.91861 D45 -0.83954 0.00005 0.00000 0.00020 0.00020 -0.83934 D46 1.28250 0.00005 0.00000 0.00021 0.00021 1.28271 D47 1.21821 0.00004 0.00000 0.00018 0.00018 1.21839 D48 -2.98569 0.00004 0.00000 0.00016 0.00016 -2.98553 D49 -0.86365 0.00004 0.00000 0.00016 0.00016 -0.86348 D50 -0.86216 0.00005 0.00000 0.00022 0.00022 -0.86194 D51 1.21713 0.00004 0.00000 0.00020 0.00020 1.21733 D52 -2.94401 0.00005 0.00000 0.00020 0.00020 -2.94381 D53 1.24649 -0.00005 0.00000 -0.00022 -0.00022 1.24627 D54 -1.89055 -0.00008 0.00000 -0.00037 -0.00037 -1.89092 D55 -2.94835 -0.00005 0.00000 -0.00022 -0.00022 -2.94858 D56 0.19779 -0.00008 0.00000 -0.00037 -0.00037 0.19742 D57 -0.87789 -0.00007 0.00000 -0.00030 -0.00030 -0.87819 D58 2.26826 -0.00010 0.00000 -0.00045 -0.00045 2.26781 D59 -3.13437 -0.00003 0.00000 -0.00013 -0.00013 -3.13450 D60 0.01021 -0.00003 0.00000 -0.00014 -0.00014 0.01007 D61 0.00290 0.00000 0.00000 0.00001 0.00001 0.00291 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13644 0.00003 0.00000 0.00014 0.00014 3.13658 D64 -0.00949 0.00004 0.00000 0.00016 0.00016 -0.00932 D65 -0.00074 0.00000 0.00000 -0.00001 -0.00001 -0.00075 D66 3.13652 0.00000 0.00000 0.00002 0.00002 3.13654 D67 -0.00260 0.00000 0.00000 -0.00001 -0.00001 -0.00261 D68 3.14145 0.00000 0.00000 -0.00001 -0.00001 3.14144 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D71 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D72 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13992 D73 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D74 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00078 D75 0.00208 0.00000 0.00000 -0.00001 -0.00001 0.00208 D76 -3.13858 0.00000 0.00000 -0.00001 -0.00001 -3.13859 D77 -3.14114 0.00000 0.00000 -0.00001 -0.00001 -3.14115 D78 0.00138 0.00000 0.00000 -0.00001 -0.00001 0.00137 D79 -0.00173 0.00000 0.00000 0.00001 0.00001 -0.00172 D80 -3.13903 0.00000 0.00000 -0.00002 -0.00002 -3.13905 D81 3.13894 0.00000 0.00000 0.00001 0.00001 3.13895 D82 0.00163 0.00000 0.00000 -0.00002 -0.00002 0.00161 Item Value Threshold Converged? Maximum Force 0.011252 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029176 0.001800 NO RMS Displacement 0.008478 0.001200 NO Predicted change in Energy=-3.883463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360505 0.690438 0.308260 2 6 0 0.447069 -0.185569 0.953629 3 6 0 1.522369 0.088342 1.992193 4 1 0 2.432463 0.422149 1.465140 5 6 0 1.898968 -1.234264 2.703724 6 1 0 2.203631 -1.995489 1.973530 7 1 0 2.726411 -1.098063 3.406796 8 1 0 1.048324 -1.644561 3.262215 9 14 0 1.134934 1.444246 3.303774 10 6 0 -0.407484 0.965624 4.290492 11 1 0 -0.687984 1.754425 4.998308 12 1 0 -1.253296 0.808034 3.611573 13 1 0 -0.268959 0.039921 4.860589 14 6 0 0.887903 3.169278 2.549283 15 1 0 0.899639 3.921771 3.347046 16 1 0 1.683019 3.430346 1.840874 17 1 0 -0.068760 3.262622 2.024614 18 6 0 2.639988 1.560396 4.455478 19 6 0 3.846968 2.123772 3.997231 20 6 0 4.971010 2.214251 4.818954 21 6 0 4.915125 1.742399 6.132017 22 6 0 3.731203 1.182327 6.612793 23 6 0 2.611714 1.093628 5.782072 24 1 0 1.699828 0.655174 6.180836 25 1 0 3.678002 0.814967 7.634814 26 1 0 5.788302 1.812563 6.775750 27 1 0 5.888969 2.654264 4.436783 28 1 0 3.915778 2.503948 2.979246 29 6 0 -1.379382 0.304402 -0.729052 30 1 0 -2.384857 0.650750 -0.453022 31 1 0 -1.150944 0.757105 -1.704046 32 1 0 -1.421850 -0.781971 -0.864432 33 1 0 -0.274652 1.758005 0.507266 34 1 0 0.320930 -1.244605 0.706685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596799 1.519839 0.000000 4 H 3.034966 2.138400 1.103396 0.000000 5 C 3.814176 2.504117 1.548350 2.135980 0.000000 6 H 4.069659 2.720574 2.192446 2.481088 1.097937 7 H 4.725327 3.470746 2.204173 2.483441 1.094315 8 H 4.020308 2.796379 2.200143 3.068649 1.097202 9 Si 3.431861 2.941537 1.925831 2.471606 2.849250 10 C 3.992005 3.631826 3.126681 4.042681 3.560486 11 H 4.820359 4.627240 4.086345 4.898512 4.570525 12 H 3.423855 3.308044 3.293123 4.282627 3.864186 13 H 4.599485 3.978427 3.382144 4.355784 3.312932 14 C 3.567263 3.741049 3.194537 3.332829 4.520762 15 H 4.611259 4.775302 4.113223 4.258929 5.291240 16 H 3.745930 3.922960 3.349283 3.122833 4.748655 17 H 3.105982 3.647343 3.550887 3.825887 4.955313 18 C 5.192226 4.485559 3.079576 3.206368 3.380515 19 C 5.776313 5.114282 3.683330 3.362712 4.091977 20 C 7.147966 6.416067 4.939959 4.572080 5.079753 21 C 7.928118 7.106074 5.602218 5.448524 5.450773 22 C 7.532010 6.684520 5.236955 5.363108 4.947506 23 C 6.241736 5.443886 4.069454 4.372518 3.924706 24 H 6.223614 5.440583 4.230546 4.777954 3.962315 25 H 8.366806 7.488540 6.083906 6.306390 5.628496 26 H 8.994189 8.149749 6.637285 6.434088 6.402459 27 H 7.743207 7.057711 5.623805 5.075474 5.834745 28 H 5.358133 4.834104 3.540880 2.970964 4.256484 29 C 1.504376 2.531286 3.983969 4.399829 4.989891 30 H 2.163129 3.270765 4.643468 5.190200 5.645306 31 H 2.163010 3.241221 4.610426 4.795492 5.718037 32 H 2.160936 2.674677 4.193587 4.661817 4.895317 33 H 1.089346 2.120755 2.867414 3.167097 4.301479 34 H 2.089853 1.094738 2.207427 2.794977 2.545285 6 7 8 9 10 6 H 0.000000 7 H 1.770007 0.000000 8 H 1.765954 1.770746 0.000000 9 Si 3.839719 3.001125 3.090301 0.000000 10 C 4.577600 3.854999 3.160664 1.892550 0.000000 11 H 5.618947 4.725219 4.193076 2.508124 1.096308 12 H 4.742707 4.417375 3.381527 2.490612 1.095976 13 H 4.311810 3.518631 2.669740 2.523236 1.095960 14 C 5.360732 4.725002 4.868989 1.898951 3.092883 15 H 6.212963 5.342228 5.568964 2.489049 3.367115 16 H 5.452368 4.903801 5.308270 2.526868 4.055327 17 H 5.728360 5.360875 5.182661 2.528165 3.244246 18 C 4.358301 2.859127 3.772137 1.898710 3.109350 19 C 4.874857 3.461861 4.751104 2.880584 4.419012 20 C 5.785908 4.243092 5.718507 4.195730 5.546759 21 C 6.214259 4.503945 5.887224 4.730507 5.685487 22 C 5.827070 4.060566 5.139601 4.214121 4.750660 23 C 4.920789 3.233976 4.036278 2.906161 3.369978 24 H 4.998125 3.438460 3.772477 3.036318 2.847901 25 H 6.490190 4.737229 5.664283 5.061728 5.281892 26 H 7.100172 5.403404 6.838423 5.817569 6.729159 27 H 6.424136 5.014240 6.579616 5.034749 6.520600 28 H 4.918113 3.817312 5.050989 2.993556 4.772462 29 C 5.042958 5.994137 5.061860 4.887199 5.155348 30 H 5.826231 6.639398 5.555013 5.208847 5.148793 31 H 5.688103 6.678042 5.938731 5.547582 6.044063 32 H 4.761383 5.962497 4.886209 5.372814 5.536810 33 H 4.730807 5.056756 4.573561 3.147353 3.867597 34 H 2.390249 3.619174 2.686969 3.825885 4.273099 11 12 13 14 15 11 H 0.000000 12 H 1.771515 0.000000 13 H 1.770331 1.766058 0.000000 14 C 3.237739 3.359861 4.058737 0.000000 15 H 3.153507 3.794794 4.327262 1.096727 0.000000 16 H 4.289494 4.316692 4.942052 1.096453 1.767410 17 H 3.391305 3.153817 4.297515 1.095078 1.766664 18 C 3.377530 4.054119 3.307254 3.048258 3.135845 19 C 4.658794 5.281343 4.693471 3.456255 3.513159 20 C 5.680477 6.494397 5.673334 4.768149 4.653837 21 C 5.716666 6.728677 5.602650 5.575884 5.350687 22 C 4.739522 5.830321 4.514045 5.342699 5.117363 23 C 3.455278 4.441951 3.202765 4.210792 4.105964 24 H 2.882424 3.917323 2.449022 4.490892 4.397877 25 H 5.186095 6.364292 4.886258 6.260196 5.979672 26 H 6.716023 7.784934 6.595492 6.611929 6.332756 27 H 6.661932 7.423037 6.703318 5.370154 5.261893 28 H 5.082619 5.476795 5.207965 3.129786 3.352998 29 C 5.948382 4.371563 5.705005 4.908725 5.907104 30 H 5.815021 4.222097 5.751922 5.105662 5.993998 31 H 6.791945 5.316848 6.662334 5.297762 6.303454 32 H 6.429897 4.753014 5.897502 5.709710 6.726890 33 H 4.510024 3.390709 4.680093 2.740996 3.758350 34 H 5.331990 3.889716 4.387813 4.816534 5.830768 16 17 18 19 20 16 H 0.000000 17 H 1.769356 0.000000 18 C 3.353901 4.017958 0.000000 19 C 3.322602 4.530024 1.408610 0.000000 20 C 4.599862 5.857192 2.448123 1.395308 0.000000 21 C 5.631126 6.634828 2.831988 2.417378 1.396389 22 C 5.658609 6.310208 2.446976 2.782244 2.412436 23 C 4.675015 5.099800 1.406600 2.402645 2.783823 24 H 5.151420 5.215445 2.163374 3.396339 3.871185 25 H 6.662575 7.176599 3.426560 3.869564 3.399843 26 H 6.619938 7.679918 3.919073 3.403792 2.158326 27 H 5.003106 6.456252 3.428232 2.155086 1.087343 28 H 2.671950 4.166947 2.167300 1.088835 2.140552 29 C 5.074873 4.248703 6.679237 7.277540 8.646118 30 H 5.434678 4.280755 7.083071 7.798089 9.184065 31 H 5.267259 4.620784 7.277099 7.703990 9.063726 32 H 5.890883 5.151328 7.091308 7.735603 9.063491 33 H 2.899605 2.146768 4.911471 5.413076 6.805570 34 H 4.999684 4.712101 5.224894 5.882738 7.106173 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418485 1.396861 0.000000 24 H 3.394492 2.142653 1.087562 0.000000 25 H 2.156154 1.087341 2.155754 2.460236 0.000000 26 H 1.087085 2.157640 3.405140 4.290582 2.487279 27 H 2.157241 3.399643 3.871148 4.958526 4.301022 28 H 3.393909 3.870841 3.397855 4.310287 4.958175 29 C 9.421407 8.988410 7.677659 7.573052 9.787342 30 H 9.891622 9.360262 8.002391 7.790555 10.109318 31 H 9.958508 9.653288 8.385273 8.385025 10.513628 32 H 9.771387 9.290926 7.997720 7.838753 10.039715 33 H 7.653225 7.325007 6.049469 6.107716 8.204555 34 H 7.711229 7.238928 6.039419 5.956245 7.969363 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289266 2.457741 0.000000 29 C 10.486768 9.221531 6.828484 0.000000 30 H 10.972944 9.817355 7.410318 1.098695 0.000000 31 H 11.007910 9.532543 7.117328 1.098971 1.760373 32 H 10.820827 9.662229 7.352645 1.095599 1.774635 33 H 8.721025 7.364415 4.922075 2.204965 2.569267 34 H 8.721927 7.753572 5.669137 2.711424 3.501225 31 32 33 34 31 H 0.000000 32 H 1.774006 0.000000 33 H 2.580618 3.106300 0.000000 34 H 3.461918 2.391593 3.067597 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2624367 0.3020841 0.2980123 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5327243334 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000820 0.000247 0.000739 Rot= 1.000000 -0.000056 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936946914 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011292185 -0.011129002 0.007108963 2 6 -0.012067368 0.011425651 -0.006361633 3 6 0.000601212 -0.001438306 -0.001272142 4 1 -0.000486538 0.001506493 0.000053914 5 6 -0.000104840 -0.000056088 -0.000100247 6 1 -0.000002036 -0.000024008 -0.000010034 7 1 -0.000000836 0.000051526 -0.000054869 8 1 0.000022016 0.000023881 0.000001250 9 14 -0.000175568 0.000137613 -0.000031274 10 6 -0.000034809 -0.000040181 -0.000070290 11 1 0.000089550 -0.000057654 0.000101453 12 1 0.000004956 0.000122504 -0.000002436 13 1 -0.000043815 -0.000079691 -0.000094070 14 6 0.000002466 -0.000039176 -0.000041869 15 1 0.000066507 -0.000005272 -0.000003925 16 1 -0.000031995 -0.000022758 -0.000048099 17 1 -0.000033655 -0.000018295 0.000044751 18 6 -0.000006551 -0.000075017 0.000009900 19 6 0.000021483 -0.000047907 -0.000019769 20 6 -0.000002263 0.000015271 0.000002967 21 6 0.000004068 -0.000000153 0.000002406 22 6 -0.000006226 0.000007511 0.000009627 23 6 -0.000054380 0.000129381 0.000056473 24 1 0.000006551 -0.000025521 -0.000009370 25 1 -0.000001370 -0.000003323 0.000000057 26 1 -0.000003170 0.000004143 0.000003173 27 1 -0.000001042 -0.000000737 0.000001827 28 1 0.000003865 -0.000011850 -0.000004571 29 6 0.000814833 -0.000567919 0.000734536 30 1 0.000024967 -0.000000686 0.000129884 31 1 0.000076335 0.000075132 0.000016283 32 1 -0.000018213 0.000001523 -0.000081930 33 1 0.000466570 -0.000578177 0.000298574 34 1 -0.000422890 0.000721090 -0.000369508 ------------------------------------------------------------------- Cartesian Forces: Max 0.012067368 RMS 0.002481957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019339944 RMS 0.001477225 Search for a local minimum. Step number 88 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846700 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01934 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05857 -0.00048 0.00000 -0.00123 -0.00123 2.05733 R4 2.87208 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06875 -0.00056 0.00000 -0.00146 -0.00146 2.06729 R6 2.08512 0.00003 0.00000 0.00007 0.00007 2.08519 R7 2.92596 -0.00009 0.00000 -0.00023 -0.00023 2.92573 R8 3.63929 -0.00004 0.00000 -0.00011 -0.00011 3.63919 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06796 -0.00003 0.00000 -0.00008 -0.00008 2.06788 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57640 -0.00004 0.00000 -0.00009 -0.00009 3.57631 R13 3.58850 -0.00006 0.00000 -0.00015 -0.00015 3.58835 R14 3.58804 0.00000 0.00000 0.00001 0.00001 3.58805 R15 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 R16 2.07109 -0.00002 0.00000 -0.00005 -0.00005 2.07104 R17 2.07106 0.00001 0.00000 0.00003 0.00003 2.07109 R18 2.07251 -0.00001 0.00000 -0.00002 -0.00002 2.07250 R19 2.07200 0.00000 0.00000 0.00001 0.00001 2.07201 R20 2.06940 0.00001 0.00000 0.00001 0.00001 2.06941 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65809 0.00001 0.00000 0.00002 0.00002 2.65811 R23 2.63675 0.00000 0.00000 0.00000 0.00000 2.63676 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63879 0.00000 0.00000 0.00001 0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63968 0.00001 0.00000 0.00001 0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07623 0.00001 0.00000 0.00003 0.00003 2.07626 R33 2.07675 0.00003 0.00000 0.00008 0.00008 2.07683 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17264 -0.00082 0.00000 -0.00212 -0.00212 2.17052 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09328 A3 2.01620 0.00107 0.00000 0.00277 0.00277 2.01897 A4 2.25314 -0.00047 0.00000 -0.00123 -0.00123 2.25192 A5 2.03678 -0.00050 0.00000 -0.00130 -0.00130 2.03547 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88775 0.00007 0.00000 0.00016 0.00016 1.88791 A8 1.90939 0.00005 0.00000 -0.00025 -0.00025 1.90914 A9 2.03749 -0.00026 0.00000 -0.00034 -0.00034 2.03715 A10 1.85179 0.00041 0.00000 0.00000 0.00000 1.85179 A11 1.85277 -0.00041 0.00000 -0.00009 -0.00009 1.85267 A12 1.91492 0.00020 0.00000 0.00055 0.00055 1.91547 A13 1.93276 0.00003 0.00000 0.00008 0.00008 1.93284 A14 1.95286 -0.00009 0.00000 -0.00024 -0.00024 1.95262 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87944 0.00002 0.00000 0.00006 0.00006 1.87950 A17 1.86961 0.00000 0.00000 -0.00001 -0.00001 1.86961 A18 1.88150 0.00004 0.00000 0.00010 0.00010 1.88160 A19 1.91876 0.00002 0.00000 0.00005 0.00005 1.91880 A20 1.97703 -0.00007 0.00000 -0.00017 -0.00017 1.97686 A21 1.87204 0.00001 0.00000 0.00004 0.00004 1.87207 A22 1.90802 0.00003 0.00000 0.00008 0.00008 1.90810 A23 1.92330 -0.00002 0.00000 -0.00005 -0.00005 1.92324 A24 1.86351 0.00002 0.00000 0.00006 0.00006 1.86357 A25 1.94247 -0.00001 0.00000 -0.00002 -0.00002 1.94246 A26 1.92022 -0.00004 0.00000 -0.00011 -0.00011 1.92012 A27 1.96254 0.00001 0.00000 0.00003 0.00003 1.96258 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88181 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87374 0.00001 0.00000 0.00004 0.00004 1.87377 A31 1.91015 0.00000 0.00000 0.00000 0.00000 1.91015 A32 1.95915 0.00001 0.00000 0.00002 0.00002 1.95917 A33 1.96215 -0.00005 0.00000 -0.00012 -0.00012 1.96203 A34 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A35 1.87483 0.00003 0.00000 0.00007 0.00007 1.87491 A36 1.87933 0.00001 0.00000 0.00004 0.00004 1.87937 A37 2.10174 0.00000 0.00000 -0.00001 -0.00001 2.10173 A38 2.13630 0.00000 0.00000 0.00000 0.00000 2.13630 A39 2.04514 0.00000 0.00000 0.00000 0.00000 2.04515 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08707 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09772 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 -0.00001 -0.00001 2.12197 A53 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A54 2.07091 0.00000 0.00000 0.00001 0.00001 2.07091 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94472 A56 1.94470 -0.00014 0.00000 -0.00035 -0.00035 1.94435 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88405 0.00002 0.00000 0.00005 0.00005 1.88410 A60 1.88273 0.00001 0.00000 0.00003 0.00003 1.88275 D1 3.11958 -0.00029 0.00000 0.00002 0.00002 3.11960 D2 -0.02400 0.00031 0.00000 0.00003 0.00003 -0.02398 D3 0.01083 -0.00031 0.00000 -0.00002 -0.00002 0.01082 D4 -3.13275 0.00030 0.00000 -0.00001 -0.00001 -3.13276 D5 2.15404 -0.00001 0.00000 -0.00004 -0.00004 2.15400 D6 -2.05645 -0.00006 0.00000 -0.00016 -0.00016 -2.05661 D7 0.04779 -0.00003 0.00000 -0.00008 -0.00008 0.04771 D8 -1.01908 -0.00002 0.00000 -0.00005 -0.00005 -1.01913 D9 1.05362 -0.00007 0.00000 -0.00018 -0.00018 1.05344 D10 -3.12533 -0.00004 0.00000 -0.00010 -0.00010 -3.12543 D11 -1.39626 0.00117 0.00000 0.00000 0.00000 -1.39626 D12 2.87724 0.00062 0.00000 0.00004 0.00004 2.87729 D13 0.69025 0.00051 0.00000 -0.00023 -0.00023 0.69003 D14 1.74728 0.00058 0.00000 0.00000 0.00000 1.74728 D15 -0.26240 0.00003 0.00000 0.00004 0.00004 -0.26235 D16 -2.44939 -0.00008 0.00000 -0.00023 -0.00023 -2.44961 D17 0.96717 0.00016 0.00000 0.00009 0.00009 0.96726 D18 3.06410 0.00014 0.00000 0.00006 0.00006 3.06416 D19 -1.11161 0.00013 0.00000 0.00003 0.00003 -1.11158 D20 -1.06543 -0.00017 0.00000 0.00003 0.00003 -1.06541 D21 1.03149 -0.00018 0.00000 0.00000 0.00000 1.03149 D22 3.13897 -0.00019 0.00000 -0.00003 -0.00003 3.13894 D23 -3.05987 0.00000 0.00000 -0.00013 -0.00013 -3.06000 D24 -0.96295 -0.00001 0.00000 -0.00016 -0.00016 -0.96311 D25 1.14453 -0.00002 0.00000 -0.00019 -0.00019 1.14434 D26 1.04778 0.00011 0.00000 -0.00009 -0.00009 1.04769 D27 -1.09246 0.00011 0.00000 -0.00011 -0.00011 -1.09257 D28 3.13903 0.00011 0.00000 -0.00011 -0.00011 3.13892 D29 -3.13023 -0.00028 0.00000 -0.00018 -0.00018 -3.13041 D30 1.01270 -0.00028 0.00000 -0.00019 -0.00019 1.01251 D31 -1.03899 -0.00028 0.00000 -0.00019 -0.00019 -1.03918 D32 -1.13642 0.00008 0.00000 0.00004 0.00004 -1.13638 D33 3.00652 0.00007 0.00000 0.00003 0.00003 3.00654 D34 0.95482 0.00007 0.00000 0.00003 0.00003 0.95485 D35 -3.07468 -0.00006 0.00000 -0.00016 -0.00016 -3.07485 D36 -0.99005 -0.00006 0.00000 -0.00015 -0.00015 -0.99020 D37 1.09751 -0.00006 0.00000 -0.00016 -0.00016 1.09735 D38 -0.89420 -0.00011 0.00000 -0.00029 -0.00029 -0.89449 D39 1.19043 -0.00011 0.00000 -0.00028 -0.00028 1.19015 D40 -3.00519 -0.00011 0.00000 -0.00029 -0.00029 -3.00549 D41 1.14872 -0.00008 0.00000 -0.00021 -0.00021 1.14852 D42 -3.04983 -0.00008 0.00000 -0.00020 -0.00020 -3.05002 D43 -0.96227 -0.00008 0.00000 -0.00021 -0.00021 -0.96248 D44 -2.91861 0.00004 0.00000 0.00010 0.00010 -2.91851 D45 -0.83934 0.00005 0.00000 0.00012 0.00012 -0.83922 D46 1.28271 0.00003 0.00000 0.00009 0.00009 1.28280 D47 1.21839 0.00004 0.00000 0.00010 0.00010 1.21849 D48 -2.98553 0.00005 0.00000 0.00012 0.00012 -2.98541 D49 -0.86348 0.00003 0.00000 0.00009 0.00009 -0.86339 D50 -0.86194 0.00003 0.00000 0.00009 0.00009 -0.86185 D51 1.21733 0.00004 0.00000 0.00010 0.00010 1.21743 D52 -2.94381 0.00003 0.00000 0.00008 0.00008 -2.94374 D53 1.24627 -0.00008 0.00000 -0.00021 -0.00021 1.24605 D54 -1.89092 -0.00012 0.00000 -0.00030 -0.00030 -1.89122 D55 -2.94858 -0.00006 0.00000 -0.00017 -0.00017 -2.94874 D56 0.19742 -0.00010 0.00000 -0.00025 -0.00025 0.19717 D57 -0.87819 -0.00003 0.00000 -0.00007 -0.00007 -0.87826 D58 2.26781 -0.00006 0.00000 -0.00015 -0.00015 2.26766 D59 -3.13450 -0.00003 0.00000 -0.00008 -0.00008 -3.13458 D60 0.01007 -0.00003 0.00000 -0.00008 -0.00008 0.00999 D61 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13658 0.00003 0.00000 0.00008 0.00008 3.13666 D64 -0.00932 0.00004 0.00000 0.00009 0.00009 -0.00923 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13654 0.00000 0.00000 0.00001 0.00001 3.13655 D67 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D68 3.14144 0.00000 0.00000 0.00000 0.00000 3.14143 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D71 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D72 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D73 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D74 -0.00078 0.00000 0.00000 0.00001 0.00001 -0.00077 D75 0.00208 0.00000 0.00000 0.00000 0.00000 0.00207 D76 -3.13859 0.00000 0.00000 -0.00001 -0.00001 -3.13859 D77 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D78 0.00137 0.00000 0.00000 -0.00001 -0.00001 0.00137 D79 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D80 -3.13905 0.00000 0.00000 -0.00001 -0.00001 -3.13906 D81 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D82 0.00161 0.00000 0.00000 -0.00001 -0.00001 0.00161 Item Value Threshold Converged? Maximum Force 0.019340 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029352 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-1.507684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347912 0.682494 0.321040 2 6 0 0.443122 -0.179065 0.951152 3 6 0 1.518262 0.092368 1.988305 4 1 0 2.428293 0.426425 1.461224 5 6 0 1.894320 -1.231621 2.697281 6 1 0 2.198014 -1.991892 1.965647 7 1 0 2.722291 -1.096969 3.399968 8 1 0 1.043776 -1.642239 3.255629 9 14 0 1.132188 1.446890 3.301629 10 6 0 -0.410108 0.968131 4.288378 11 1 0 -0.689694 1.756222 4.997352 12 1 0 -1.256243 0.812083 3.609552 13 1 0 -0.272048 0.041566 4.857216 14 6 0 0.886045 3.172800 2.549054 15 1 0 0.898647 3.924452 3.347583 16 1 0 1.681023 3.434062 1.840551 17 1 0 -0.070810 3.267218 2.024910 18 6 0 2.637713 1.560736 4.452954 19 6 0 3.844967 2.123688 3.994871 20 6 0 4.969328 2.212572 4.816335 21 6 0 4.913504 1.739505 6.128971 22 6 0 3.729320 1.179818 6.609583 23 6 0 2.609504 1.092714 5.779122 24 1 0 1.697427 0.654526 6.177741 25 1 0 3.676173 0.811518 7.631268 26 1 0 5.786929 1.808431 6.772502 27 1 0 5.887487 2.652287 4.434302 28 1 0 3.913739 2.504787 2.977226 29 6 0 -1.366474 0.297690 -0.714993 30 1 0 -2.371620 0.643969 -0.437618 31 1 0 -1.138412 0.751535 -1.689591 32 1 0 -1.409288 -0.788524 -0.851642 33 1 0 -0.259831 1.748698 0.522798 34 1 0 0.314239 -1.236244 0.701111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571113 1.518317 0.000000 4 H 3.012127 2.137217 1.103433 0.000000 5 C 3.786551 2.502562 1.548229 2.135903 0.000000 6 H 4.042130 2.719409 2.192422 2.481074 1.097966 7 H 4.698131 3.468985 2.203860 2.483121 1.094274 8 H 3.994119 2.795045 2.200024 3.068573 1.097171 9 Si 3.414514 2.939946 1.925774 2.471503 2.849649 10 C 3.978093 3.630583 3.126644 4.042618 3.561023 11 H 4.810156 4.626050 4.086300 4.898408 4.571068 12 H 3.414113 3.307160 3.293070 4.282505 3.864584 13 H 4.581859 3.977119 3.382076 4.355768 3.313529 14 C 3.562066 3.739581 3.194245 3.332338 4.520787 15 H 4.606968 4.773807 4.112958 4.258445 5.291441 16 H 3.741205 3.921494 3.348917 3.122208 4.748482 17 H 3.108176 3.646087 3.550516 3.825359 4.955137 18 C 5.172812 4.483944 3.079574 3.206395 3.381166 19 C 5.757978 5.112675 3.683223 3.362593 4.092293 20 C 7.128945 6.414523 4.939928 4.572084 5.080210 21 C 7.907707 7.104578 5.602308 5.448698 5.451565 22 C 7.511120 6.683075 5.237131 5.363382 4.948572 23 C 6.221354 5.442419 4.069619 4.372759 3.925782 24 H 6.203639 5.439244 4.230780 4.778255 3.963574 25 H 8.345618 7.487177 6.084143 6.306738 5.629711 26 H 8.973593 8.148283 6.637389 6.434287 6.403260 27 H 7.725232 7.056203 5.623720 5.075399 5.835012 28 H 5.342073 4.832516 3.540628 2.970589 4.256426 29 C 1.502966 2.505588 3.958746 4.376385 4.961369 30 H 2.161583 3.244818 4.617417 5.166439 5.616376 31 H 2.161549 3.215710 4.584684 4.770190 5.689905 32 H 2.159999 2.655735 4.172746 4.642464 4.868779 33 H 1.088694 2.096164 2.837737 3.139277 4.272125 34 H 2.065056 1.093965 2.207204 2.794900 2.545855 6 7 8 9 10 6 H 0.000000 7 H 1.770036 0.000000 8 H 1.765949 1.770753 0.000000 9 Si 3.840059 3.001552 3.090735 0.000000 10 C 4.578112 3.855623 3.161388 1.892501 0.000000 11 H 5.619470 4.725883 4.193811 2.508070 1.096312 12 H 4.743057 4.417820 3.382165 2.490462 1.095947 13 H 4.312461 3.519361 2.670519 2.523225 1.095975 14 C 5.360566 4.725122 4.869160 1.898874 3.092867 15 H 6.212988 5.342573 5.569341 2.488969 3.367160 16 H 5.451963 4.903699 5.308234 2.526820 4.055305 17 H 5.727942 5.360814 5.182638 2.528006 3.244104 18 C 4.359037 2.859953 3.772701 1.898714 3.109257 19 C 4.875264 3.462216 4.751352 2.880592 4.418950 20 C 5.786547 4.243623 5.718857 4.195742 5.546684 21 C 6.215342 4.504938 5.887876 4.730522 5.685389 22 C 5.828446 4.061957 5.140540 4.214140 4.750544 23 C 4.922064 3.235400 4.037263 2.906178 3.369851 24 H 4.999585 3.440073 3.773741 3.036338 2.847761 25 H 6.491789 4.738789 5.665391 5.061751 5.281774 26 H 7.101311 5.404382 6.839080 5.817584 6.729060 27 H 6.424552 5.014503 6.579799 5.034759 6.520535 28 H 4.918041 3.817185 5.050942 2.993561 4.772429 29 C 5.013341 5.966236 5.033733 4.867979 5.137883 30 H 5.796982 6.611041 5.525554 5.186842 5.127148 31 H 5.658524 6.650233 5.911623 5.527334 6.026064 32 H 4.732635 5.936435 4.859632 5.357783 5.523042 33 H 4.702641 5.026826 4.546010 3.122612 3.848565 34 H 2.391373 3.619661 2.687493 3.825042 4.272286 11 12 13 14 15 11 H 0.000000 12 H 1.771543 0.000000 13 H 1.770342 1.766069 0.000000 14 C 3.237872 3.359619 4.058746 0.000000 15 H 3.153694 3.794604 4.327392 1.096717 0.000000 16 H 4.289619 4.316442 4.942042 1.096459 1.767410 17 H 3.391392 3.153416 4.297358 1.095086 1.766711 18 C 3.377309 4.053974 3.307267 3.048267 3.135816 19 C 4.658664 5.281205 4.693472 3.456334 3.513194 20 C 5.680277 6.494262 5.673356 4.768208 4.653838 21 C 5.716351 6.728549 5.602706 5.575892 5.350625 22 C 4.739115 5.830202 4.514128 5.342667 5.117261 23 C 3.454868 4.441823 3.202837 4.210749 4.105867 24 H 2.881909 3.917216 2.449151 4.490815 4.397756 25 H 5.185631 6.364191 4.886373 6.260142 5.979545 26 H 6.715693 7.784808 6.595554 6.611935 6.332686 27 H 6.661776 7.422900 6.703327 5.370244 5.261928 28 H 5.082603 5.476659 5.207939 3.129937 3.353116 29 C 5.934326 4.356425 5.684442 4.898376 5.898194 30 H 5.796972 4.201418 5.727684 5.091912 5.981970 31 H 6.776869 5.300798 6.641936 5.284605 6.292069 32 H 6.419056 4.742111 5.879917 5.703101 6.721026 33 H 4.495161 3.376112 4.658500 2.728884 3.749051 34 H 5.331081 3.888584 4.387453 4.814720 5.829076 16 17 18 19 20 16 H 0.000000 17 H 1.769390 0.000000 18 C 3.353991 4.017907 0.000000 19 C 3.322774 4.530090 1.408623 0.000000 20 C 4.600030 5.857246 2.448135 1.395311 0.000000 21 C 5.631252 6.634803 2.831999 2.417385 1.396396 22 C 5.658692 6.310107 2.446988 2.782262 2.412455 23 C 4.675075 5.099672 1.406613 2.402671 2.783848 24 H 5.151437 5.215249 2.163387 3.396363 3.871210 25 H 6.662639 7.176461 3.426573 3.869582 3.399861 26 H 6.620067 7.679896 3.919084 3.403797 2.158330 27 H 5.003305 6.456362 3.428245 2.155088 1.087343 28 H 2.672191 4.167114 2.167313 1.088837 2.140556 29 C 5.065063 4.243101 6.658564 7.257837 8.625818 30 H 5.422046 4.270739 7.060565 7.777048 9.162645 31 H 5.254242 4.611502 7.255672 7.683096 9.042466 32 H 5.884569 5.149283 7.073611 7.718604 9.045401 33 H 2.888570 2.144288 4.886432 5.389367 6.781869 34 H 4.997818 4.709765 5.224745 5.882520 7.106284 21 22 23 24 25 21 C 0.000000 22 C 1.395181 0.000000 23 C 2.418502 1.396868 0.000000 24 H 3.394512 2.142664 1.087561 0.000000 25 H 2.156165 1.087341 2.155760 2.460248 0.000000 26 H 1.087085 2.157650 3.405156 4.290602 2.487289 27 H 2.157247 3.399661 3.871173 4.958551 4.301039 28 H 3.393918 3.870861 3.397881 4.310313 4.958196 29 C 9.399829 8.966307 7.655977 7.551463 9.764854 30 H 9.868806 9.336576 7.978773 7.766610 10.085177 31 H 9.936381 9.630914 8.363309 8.363390 10.491055 32 H 9.751799 9.270897 7.978519 7.819609 10.019072 33 H 7.628411 7.299719 6.024312 6.083292 8.179289 34 H 7.711679 7.239488 6.039743 5.956652 7.970133 26 27 28 29 30 26 H 0.000000 27 H 2.487847 0.000000 28 H 4.289274 2.457745 0.000000 29 C 10.464993 9.202136 6.810609 0.000000 30 H 10.950056 9.797030 7.391180 1.098711 0.000000 31 H 10.985644 9.512002 7.097696 1.099012 1.760627 32 H 10.800800 9.644859 7.337625 1.095613 1.774693 33 H 8.696302 7.342061 4.900466 2.205042 2.569529 34 H 8.722510 7.753612 5.668546 2.680130 3.470697 31 32 33 34 31 H 0.000000 32 H 1.774067 0.000000 33 H 2.580873 3.106096 0.000000 34 H 3.431750 2.362633 3.044870 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2632460 0.3030348 0.2989691 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6236133260 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000317 -0.000732 Rot= 1.000000 0.000064 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937171967 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004884248 0.006723455 -0.005915279 2 6 0.004125696 -0.006555450 0.006644906 3 6 0.001646539 -0.001862982 -0.000380660 4 1 -0.000498861 0.001439483 0.000079053 5 6 0.000122079 0.000060697 0.000067874 6 1 -0.000021670 0.000007072 -0.000000069 7 1 0.000019131 -0.000033483 0.000010853 8 1 -0.000001223 -0.000000557 0.000017962 9 14 0.000041976 -0.000009384 0.000027575 10 6 -0.000025369 -0.000024803 -0.000052235 11 1 0.000068974 -0.000063671 0.000091790 12 1 -0.000054276 0.000123980 0.000018678 13 1 -0.000041069 -0.000071478 -0.000113345 14 6 -0.000022326 0.000006122 -0.000008478 15 1 0.000060935 0.000013184 -0.000006617 16 1 -0.000037904 -0.000029155 -0.000045662 17 1 -0.000024940 0.000040436 0.000056811 18 6 -0.000012429 -0.000056760 0.000024615 19 6 0.000012063 -0.000047805 -0.000011122 20 6 -0.000007193 0.000010487 0.000007347 21 6 -0.000004574 -0.000002722 0.000000777 22 6 -0.000002905 0.000009159 0.000000960 23 6 -0.000044299 0.000137892 0.000043141 24 1 0.000006401 -0.000025495 -0.000008622 25 1 -0.000000785 -0.000003579 0.000000261 26 1 -0.000003209 0.000003991 0.000003655 27 1 -0.000000531 -0.000000898 0.000002008 28 1 0.000003850 -0.000013340 -0.000002519 29 6 -0.000489628 0.000329269 -0.000409995 30 1 -0.000023543 -0.000056128 -0.000046710 31 1 -0.000077235 0.000011901 0.000005209 32 1 0.000059915 0.000004795 -0.000001998 33 1 -0.000219550 0.000344606 -0.000224282 34 1 0.000330203 -0.000408837 0.000124118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006723455 RMS 0.001462032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011251190 RMS 0.000867240 Search for a local minimum. Step number 89 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846975 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05733 0.00028 0.00000 0.00123 0.00123 2.05857 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87208 R5 2.06729 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08519 -0.00002 0.00000 -0.00007 -0.00007 2.08512 R7 2.92573 0.00005 0.00000 0.00021 0.00021 2.92594 R8 3.63919 0.00003 0.00000 0.00011 0.00011 3.63930 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06788 0.00002 0.00000 0.00008 0.00008 2.06795 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57631 0.00002 0.00000 0.00009 0.00009 3.57640 R13 3.58835 0.00003 0.00000 0.00015 0.00015 3.58851 R14 3.58805 0.00000 0.00000 -0.00001 -0.00001 3.58804 R15 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R16 2.07104 0.00001 0.00000 0.00005 0.00005 2.07109 R17 2.07109 -0.00001 0.00000 -0.00002 -0.00002 2.07107 R18 2.07250 0.00000 0.00000 0.00002 0.00002 2.07251 R19 2.07201 0.00000 0.00000 -0.00001 -0.00001 2.07200 R20 2.06941 0.00000 0.00000 -0.00001 -0.00001 2.06940 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65811 -0.00001 0.00000 -0.00003 -0.00003 2.65809 R23 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63675 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63881 0.00000 0.00000 -0.00001 -0.00001 2.63879 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 -0.00001 0.00000 -0.00003 -0.00003 2.07623 R33 2.07683 -0.00002 0.00000 -0.00008 -0.00008 2.07675 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17052 0.00048 0.00000 0.00213 0.00213 2.17264 A2 2.09328 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01897 -0.00062 0.00000 -0.00277 -0.00277 2.01620 A4 2.25192 0.00027 0.00000 0.00122 0.00122 2.25314 A5 2.03547 0.00030 0.00000 0.00131 0.00131 2.03678 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88791 -0.00004 0.00000 -0.00019 -0.00019 1.88773 A8 1.90914 0.00021 0.00000 0.00028 0.00028 1.90942 A9 2.03715 -0.00005 0.00000 0.00032 0.00033 2.03748 A10 1.85179 0.00042 0.00000 0.00004 0.00004 1.85184 A11 1.85267 -0.00037 0.00000 0.00002 0.00002 1.85270 A12 1.91547 -0.00013 0.00000 -0.00051 -0.00051 1.91497 A13 1.93284 -0.00002 0.00000 -0.00008 -0.00008 1.93276 A14 1.95262 0.00005 0.00000 0.00024 0.00024 1.95286 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87950 -0.00001 0.00000 -0.00005 -0.00005 1.87944 A17 1.86961 0.00000 0.00000 0.00000 0.00000 1.86961 A18 1.88160 -0.00002 0.00000 -0.00010 -0.00010 1.88150 A19 1.91880 0.00000 0.00000 0.00000 0.00000 1.91880 A20 1.97686 0.00003 0.00000 0.00011 0.00011 1.97698 A21 1.87207 0.00000 0.00000 -0.00002 -0.00002 1.87205 A22 1.90810 -0.00001 0.00000 -0.00004 -0.00004 1.90806 A23 1.92324 0.00000 0.00000 0.00002 0.00002 1.92326 A24 1.86357 -0.00002 0.00000 -0.00007 -0.00007 1.86350 A25 1.94246 0.00001 0.00000 0.00003 0.00003 1.94249 A26 1.92012 0.00003 0.00000 0.00013 0.00013 1.92024 A27 1.96258 -0.00001 0.00000 -0.00006 -0.00006 1.96251 A28 1.88181 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87377 -0.00001 0.00000 -0.00003 -0.00003 1.87374 A31 1.91015 0.00001 0.00000 0.00003 0.00003 1.91018 A32 1.95917 -0.00001 0.00000 -0.00005 -0.00005 1.95912 A33 1.96203 0.00003 0.00000 0.00013 0.00013 1.96216 A34 1.87428 0.00000 0.00000 -0.00001 -0.00001 1.87427 A35 1.87491 -0.00002 0.00000 -0.00007 -0.00007 1.87484 A36 1.87937 -0.00001 0.00000 -0.00004 -0.00004 1.87933 A37 2.10173 0.00000 0.00000 0.00002 0.00002 2.10175 A38 2.13630 0.00000 0.00000 -0.00002 -0.00002 2.13628 A39 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 0.00001 0.00001 2.12198 A53 2.09029 0.00000 0.00000 -0.00001 -0.00001 2.09028 A54 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 A55 1.94472 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94435 0.00008 0.00000 0.00035 0.00035 1.94470 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88410 -0.00001 0.00000 -0.00006 -0.00006 1.88404 A60 1.88275 0.00000 0.00000 -0.00002 -0.00002 1.88273 D1 3.11960 -0.00032 0.00000 -0.00010 -0.00010 3.11951 D2 -0.02398 0.00032 0.00000 0.00011 0.00011 -0.02387 D3 0.01082 -0.00033 0.00000 -0.00014 -0.00014 0.01067 D4 -3.13276 0.00031 0.00000 0.00006 0.00006 -3.13270 D5 2.15400 -0.00006 0.00000 -0.00028 -0.00028 2.15372 D6 -2.05661 -0.00004 0.00000 -0.00016 -0.00016 -2.05677 D7 0.04771 -0.00005 0.00000 -0.00023 -0.00023 0.04748 D8 -1.01913 -0.00004 0.00000 -0.00019 -0.00019 -1.01932 D9 1.05344 -0.00001 0.00000 -0.00006 -0.00006 1.05338 D10 -3.12543 -0.00003 0.00000 -0.00013 -0.00013 -3.12556 D11 -1.39626 0.00116 0.00000 0.00000 0.00000 -1.39626 D12 2.87729 0.00058 0.00000 -0.00010 -0.00010 2.87719 D13 0.69003 0.00062 0.00000 0.00010 0.00010 0.69013 D14 1.74728 0.00053 0.00000 -0.00021 -0.00021 1.74708 D15 -0.26235 -0.00005 0.00000 -0.00030 -0.00030 -0.26266 D16 -2.44961 -0.00001 0.00000 -0.00010 -0.00010 -2.44972 D17 0.96726 0.00008 0.00000 -0.00018 -0.00018 0.96708 D18 3.06416 0.00009 0.00000 -0.00014 -0.00014 3.06402 D19 -1.11158 0.00009 0.00000 -0.00012 -0.00012 -1.11170 D20 -1.06541 -0.00020 0.00000 -0.00012 -0.00012 -1.06553 D21 1.03149 -0.00019 0.00000 -0.00008 -0.00008 1.03141 D22 3.13894 -0.00019 0.00000 -0.00006 -0.00006 3.13887 D23 -3.06000 0.00007 0.00000 0.00007 0.00007 -3.05993 D24 -0.96311 0.00008 0.00000 0.00011 0.00011 -0.96300 D25 1.14434 0.00008 0.00000 0.00013 0.00013 1.14447 D26 1.04769 0.00012 0.00000 -0.00014 -0.00014 1.04756 D27 -1.09257 0.00011 0.00000 -0.00016 -0.00016 -1.09273 D28 3.13892 0.00012 0.00000 -0.00013 -0.00013 3.13879 D29 -3.13041 -0.00024 0.00000 -0.00015 -0.00015 -3.13056 D30 1.01251 -0.00025 0.00000 -0.00018 -0.00018 1.01233 D31 -1.03918 -0.00024 0.00000 -0.00015 -0.00015 -1.03933 D32 -1.13638 -0.00001 0.00000 -0.00033 -0.00033 -1.13671 D33 3.00654 -0.00002 0.00000 -0.00036 -0.00036 3.00618 D34 0.95485 -0.00001 0.00000 -0.00033 -0.00033 0.95452 D35 -3.07485 -0.00010 0.00000 -0.00044 -0.00044 -3.07528 D36 -0.99020 -0.00010 0.00000 -0.00043 -0.00043 -0.99063 D37 1.09735 -0.00010 0.00000 -0.00042 -0.00042 1.09692 D38 -0.89449 -0.00007 0.00000 -0.00032 -0.00032 -0.89482 D39 1.19015 -0.00007 0.00000 -0.00031 -0.00031 1.18984 D40 -3.00549 -0.00007 0.00000 -0.00031 -0.00031 -3.00580 D41 1.14852 -0.00009 0.00000 -0.00042 -0.00042 1.14810 D42 -3.05002 -0.00009 0.00000 -0.00041 -0.00041 -3.05043 D43 -0.96248 -0.00009 0.00000 -0.00041 -0.00041 -0.96288 D44 -2.91851 0.00005 0.00000 0.00022 0.00022 -2.91829 D45 -0.83922 0.00004 0.00000 0.00020 0.00020 -0.83902 D46 1.28280 0.00005 0.00000 0.00021 0.00021 1.28300 D47 1.21849 0.00004 0.00000 0.00018 0.00018 1.21867 D48 -2.98541 0.00003 0.00000 0.00015 0.00015 -2.98526 D49 -0.86339 0.00004 0.00000 0.00016 0.00016 -0.86323 D50 -0.86185 0.00005 0.00000 0.00022 0.00022 -0.86164 D51 1.21743 0.00004 0.00000 0.00019 0.00019 1.21762 D52 -2.94374 0.00004 0.00000 0.00020 0.00020 -2.94354 D53 1.24605 -0.00005 0.00000 -0.00022 -0.00022 1.24583 D54 -1.89122 -0.00008 0.00000 -0.00036 -0.00036 -1.89158 D55 -2.94874 -0.00005 0.00000 -0.00023 -0.00023 -2.94897 D56 0.19717 -0.00008 0.00000 -0.00037 -0.00037 0.19680 D57 -0.87826 -0.00007 0.00000 -0.00030 -0.00030 -0.87856 D58 2.26766 -0.00010 0.00000 -0.00044 -0.00044 2.26721 D59 -3.13458 -0.00003 0.00000 -0.00013 -0.00013 -3.13470 D60 0.00999 -0.00003 0.00000 -0.00013 -0.00013 0.00985 D61 0.00291 0.00000 0.00000 0.00001 0.00001 0.00292 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13666 0.00003 0.00000 0.00013 0.00013 3.13678 D64 -0.00923 0.00003 0.00000 0.00015 0.00015 -0.00908 D65 -0.00075 0.00000 0.00000 -0.00001 -0.00001 -0.00075 D66 3.13655 0.00000 0.00000 0.00002 0.00002 3.13656 D67 -0.00261 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D68 3.14143 0.00000 0.00000 -0.00001 -0.00001 3.14142 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D71 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D72 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13991 D73 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D74 -0.00077 0.00000 0.00000 0.00001 0.00001 -0.00076 D75 0.00207 0.00000 0.00000 -0.00001 -0.00001 0.00207 D76 -3.13859 0.00000 0.00000 -0.00001 -0.00001 -3.13860 D77 -3.14115 0.00000 0.00000 -0.00001 -0.00001 -3.14116 D78 0.00137 0.00000 0.00000 -0.00001 -0.00001 0.00136 D79 -0.00172 0.00000 0.00000 0.00001 0.00001 -0.00171 D80 -3.13906 0.00000 0.00000 -0.00002 -0.00002 -3.13908 D81 3.13895 0.00000 0.00000 0.00001 0.00001 3.13896 D82 0.00161 0.00000 0.00000 -0.00001 -0.00001 0.00159 Item Value Threshold Converged? Maximum Force 0.011251 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029164 0.001800 NO RMS Displacement 0.008476 0.001200 NO Predicted change in Energy=-3.874741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360821 0.690380 0.308456 2 6 0 0.447050 -0.185554 0.953553 3 6 0 1.522462 0.088436 1.991977 4 1 0 2.432381 0.422520 1.464793 5 6 0 1.899443 -1.234153 2.703319 6 1 0 2.204055 -1.995281 1.973002 7 1 0 2.727027 -1.097864 3.406208 8 1 0 1.048998 -1.644627 3.261984 9 14 0 1.135005 1.444211 3.303688 10 6 0 -0.407436 0.965569 4.290356 11 1 0 -0.687568 1.754058 4.998667 12 1 0 -1.253407 0.808640 3.611484 13 1 0 -0.269113 0.039496 4.859906 14 6 0 0.888101 3.169300 2.549274 15 1 0 0.900144 3.921797 3.347027 16 1 0 1.683120 3.430212 1.840699 17 1 0 -0.068652 3.262817 2.024795 18 6 0 2.640007 1.560239 4.455466 19 6 0 3.847178 2.123175 3.997180 20 6 0 4.971104 2.213762 4.819049 21 6 0 4.914901 1.742480 6.132304 22 6 0 3.730786 1.182852 6.613119 23 6 0 2.611414 1.094038 5.782251 24 1 0 1.699377 0.655916 6.181033 25 1 0 3.677342 0.815926 7.635283 26 1 0 5.787985 1.812741 6.776154 27 1 0 5.889221 2.653414 4.436843 28 1 0 3.916237 2.502905 2.979045 29 6 0 -1.379725 0.304304 -0.728813 30 1 0 -2.385309 0.650065 -0.452436 31 1 0 -1.151695 0.757526 -1.703660 32 1 0 -1.421714 -0.782031 -0.864640 33 1 0 -0.275264 1.757923 0.507726 34 1 0 0.321241 -1.244562 0.706318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596794 1.519838 0.000000 4 H 3.034937 2.138378 1.103398 0.000000 5 C 3.814183 2.504135 1.548342 2.136009 0.000000 6 H 4.069654 2.720562 2.192443 2.481164 1.097938 7 H 4.725324 3.470753 2.204162 2.483440 1.094314 8 H 4.020346 2.796443 2.200135 3.068671 1.097202 9 Si 3.431788 2.941521 1.925833 2.471552 2.849288 10 C 3.991670 3.631733 3.126726 4.042681 3.560780 11 H 4.820399 4.627353 4.086406 4.898503 4.570629 12 H 3.423550 3.308258 3.293470 4.282803 3.865000 13 H 4.598670 3.977831 3.381886 4.355636 3.312957 14 C 3.567368 3.741109 3.194482 3.332521 4.520723 15 H 4.611399 4.775390 4.113162 4.258579 5.291199 16 H 3.745950 3.922838 3.349054 3.122324 4.748390 17 H 3.106222 3.647571 3.550974 3.825710 4.955455 18 C 5.192237 4.485561 3.079593 3.206500 3.380397 19 C 5.776404 5.114174 3.683111 3.362568 4.091382 20 C 7.148117 6.416062 4.939886 4.572165 5.079324 21 C 7.928264 7.106228 5.602393 5.448932 5.450805 22 C 7.532101 6.684770 5.237307 5.363694 4.947956 23 C 6.241759 5.444094 4.069794 4.373034 3.925200 24 H 6.223566 5.440859 4.231019 4.778566 3.963191 25 H 8.366895 7.488877 6.084378 6.307111 5.629212 26 H 8.994367 8.149936 6.637489 6.434544 6.402524 27 H 7.743392 7.057640 5.623617 5.075403 5.834091 28 H 5.358219 4.833807 3.540356 2.970317 4.255477 29 C 1.504376 2.531288 3.983966 4.399776 4.989922 30 H 2.163130 3.270675 4.643410 5.190152 5.645189 31 H 2.163007 3.241321 4.610481 4.795511 5.718190 32 H 2.160936 2.674675 4.193585 4.661679 4.895389 33 H 1.089347 2.120754 2.867404 3.167115 4.301453 34 H 2.089858 1.094738 2.207427 2.794881 2.545357 6 7 8 9 10 6 H 0.000000 7 H 1.770010 0.000000 8 H 1.765952 1.770743 0.000000 9 Si 3.839752 3.001198 3.090316 0.000000 10 C 4.577843 3.855429 3.160993 1.892547 0.000000 11 H 5.619045 4.725341 4.193184 2.508133 1.096308 12 H 4.743483 4.418229 3.382564 2.490622 1.095974 13 H 4.311739 3.519046 2.669653 2.523209 1.095962 14 C 5.360664 4.724899 4.869059 1.898956 3.092929 15 H 6.212885 5.342097 5.569063 2.489071 3.367331 16 H 5.452050 4.903471 5.308121 2.526849 4.055331 17 H 5.728480 5.360939 5.182933 2.528178 3.244209 18 C 4.358258 2.859026 3.771853 1.898707 3.109309 19 C 4.874303 3.461081 4.750438 2.880592 4.419021 20 C 5.785550 4.242507 5.717913 4.195735 5.546728 21 C 6.214446 4.503993 5.886972 4.730503 5.685388 22 C 5.827703 4.061216 5.139720 4.214110 4.750507 23 C 4.921403 3.234715 4.036480 2.906146 3.369824 24 H 4.999107 3.439690 3.773107 3.036287 2.847667 25 H 6.491139 4.738225 5.664650 5.061714 5.281699 26 H 7.100413 5.403483 6.838185 5.817565 6.729051 27 H 6.423499 5.013359 6.578846 5.034758 6.520596 28 H 4.917048 3.816048 5.050062 2.993573 4.772534 29 C 5.042953 5.994154 5.061965 4.887158 5.155063 30 H 5.826050 6.639304 5.554907 5.208813 5.148359 31 H 5.688308 6.678151 5.938940 5.547437 6.043628 32 H 4.761343 5.962545 4.886463 5.372887 5.536863 33 H 4.730814 5.056725 4.573506 3.147169 3.866986 34 H 2.390200 3.619217 2.687213 3.825969 4.273287 11 12 13 14 15 11 H 0.000000 12 H 1.771515 0.000000 13 H 1.770333 1.766061 0.000000 14 C 3.238080 3.359622 4.058797 0.000000 15 H 3.154019 3.794663 4.327612 1.096726 0.000000 16 H 4.289803 4.316423 4.942042 1.096453 1.767409 17 H 3.391655 3.153445 4.297422 1.095080 1.766668 18 C 3.377187 4.054119 3.307448 3.048249 3.135716 19 C 4.658663 5.281357 4.693598 3.456436 3.513225 20 C 5.680155 6.494391 5.673533 4.768212 4.653703 21 C 5.716024 6.728641 5.602959 5.575755 5.350278 22 C 4.738626 5.830267 4.514444 5.342440 5.116806 23 C 3.454405 4.441905 3.203157 4.210541 4.105482 24 H 2.881217 3.917248 2.449551 4.490539 4.397310 25 H 5.185006 6.364220 4.886724 6.259850 5.978997 26 H 6.715332 7.784892 6.595819 6.611780 6.332300 27 H 6.661730 7.423041 6.703479 5.370313 5.261881 28 H 5.082781 5.476835 5.207991 3.130238 3.353429 29 C 5.948520 4.371326 5.704153 4.908878 5.907328 30 H 5.815122 4.221587 5.750831 5.106076 5.994526 31 H 6.791883 5.316364 6.661451 5.297629 6.303340 32 H 6.430325 4.753341 5.896934 5.709910 6.727196 33 H 4.509828 3.389869 4.679156 2.741044 3.758399 34 H 5.332323 3.890391 4.387439 4.816637 5.830930 16 17 18 19 20 16 H 0.000000 17 H 1.769355 0.000000 18 C 3.354018 4.017931 0.000000 19 C 3.322936 4.530211 1.408611 0.000000 20 C 4.600126 5.857261 2.448121 1.395308 0.000000 21 C 5.631228 6.634671 2.831985 2.417378 1.396390 22 C 5.658582 6.309889 2.446974 2.782245 2.412437 23 C 4.674962 5.099493 1.406598 2.402647 2.783824 24 H 5.151260 5.214995 2.163369 3.396338 3.871186 25 H 6.662479 7.176164 3.426559 3.869566 3.399844 26 H 6.620034 7.679735 3.919070 3.403791 2.158326 27 H 5.003465 6.456439 3.428231 2.155086 1.087343 28 H 2.672553 4.167421 2.167302 1.088836 2.140552 29 C 5.074910 4.249008 6.679249 7.277625 8.646261 30 H 5.435052 4.281360 7.083059 7.798271 9.184253 31 H 5.267059 4.620698 7.277101 7.704110 9.063941 32 H 5.890828 5.151739 7.091357 7.735551 9.063511 33 H 2.899765 2.146834 4.911470 5.413338 6.805856 34 H 4.999505 4.712417 5.224912 5.882488 7.106039 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418484 1.396861 0.000000 24 H 3.394495 2.142657 1.087562 0.000000 25 H 2.156154 1.087341 2.155755 2.460243 0.000000 26 H 1.087085 2.157640 3.405140 4.290586 2.487278 27 H 2.157241 3.399643 3.871149 4.958527 4.301022 28 H 3.393909 3.870843 3.397857 4.310286 4.958178 29 C 9.421550 8.988500 7.677683 7.573009 9.787431 30 H 9.891675 9.360157 8.002229 7.790225 10.109127 31 H 9.958718 9.653410 8.385290 8.384946 10.513747 32 H 9.771545 9.291173 7.997932 7.839032 10.040047 33 H 7.653361 7.324955 6.049319 6.107376 8.204421 34 H 7.711385 7.239311 6.039788 5.956810 7.969918 26 27 28 29 30 26 H 0.000000 27 H 2.487842 0.000000 28 H 4.289267 2.457742 0.000000 29 C 10.486943 9.221708 6.828562 0.000000 30 H 10.973015 9.817652 7.410637 1.098696 0.000000 31 H 11.008174 9.532821 7.117443 1.098970 1.760373 32 H 10.821014 9.662184 7.352444 1.095599 1.774634 33 H 8.721192 7.364832 4.922509 2.204965 2.569347 34 H 8.722116 7.753286 5.668579 2.711434 3.501104 31 32 33 34 31 H 0.000000 32 H 1.774007 0.000000 33 H 2.580534 3.106301 0.000000 34 H 3.462065 2.391597 3.067601 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2625308 0.3020767 0.2980099 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5328171009 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000820 0.000249 0.000738 Rot= 1.000000 -0.000056 -0.000008 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936947948 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011291172 -0.011129073 0.007111390 2 6 -0.012060345 0.011424582 -0.006369906 3 6 0.000595681 -0.001429409 -0.001269474 4 1 -0.000484766 0.001500373 0.000054030 5 6 -0.000104980 -0.000056550 -0.000100799 6 1 -0.000001805 -0.000023915 -0.000010063 7 1 -0.000000920 0.000051574 -0.000054777 8 1 0.000021997 0.000023767 0.000001074 9 14 -0.000174364 0.000134088 -0.000031198 10 6 -0.000034533 -0.000040210 -0.000069835 11 1 0.000088914 -0.000057327 0.000100681 12 1 0.000005273 0.000121547 -0.000002403 13 1 -0.000043549 -0.000079133 -0.000093353 14 6 0.000002146 -0.000039255 -0.000041923 15 1 0.000065591 -0.000005381 -0.000003819 16 1 -0.000031636 -0.000022407 -0.000047483 17 1 -0.000033340 -0.000018508 0.000044209 18 6 -0.000008782 -0.000067879 0.000012045 19 6 0.000022076 -0.000049712 -0.000020394 20 6 -0.000002026 0.000014609 0.000002714 21 6 0.000004054 -0.000000061 0.000002415 22 6 -0.000006044 0.000006950 0.000009420 23 6 -0.000053096 0.000125756 0.000055152 24 1 0.000006168 -0.000024338 -0.000008952 25 1 -0.000001381 -0.000003236 0.000000079 26 1 -0.000003070 0.000003885 0.000003060 27 1 -0.000001160 -0.000000387 0.000001927 28 1 0.000003546 -0.000010947 -0.000004273 29 6 0.000815468 -0.000567848 0.000733981 30 1 0.000025036 -0.000000170 0.000129517 31 1 0.000076713 0.000074607 0.000016195 32 1 -0.000018721 0.000001486 -0.000081412 33 1 0.000466564 -0.000578216 0.000298599 34 1 -0.000425881 0.000720738 -0.000366425 ------------------------------------------------------------------- Cartesian Forces: Max 0.012060345 RMS 0.002481683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019341084 RMS 0.001477252 Search for a local minimum. Step number 90 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846747 RMS(Int)= 0.00000933 Iteration 2 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01934 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05857 -0.00048 0.00000 -0.00123 -0.00123 2.05734 R4 2.87208 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08512 0.00003 0.00000 0.00007 0.00007 2.08519 R7 2.92594 -0.00009 0.00000 -0.00023 -0.00023 2.92571 R8 3.63930 -0.00004 0.00000 -0.00011 -0.00011 3.63919 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06795 -0.00003 0.00000 -0.00008 -0.00008 2.06788 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57640 -0.00004 0.00000 -0.00009 -0.00009 3.57630 R13 3.58851 -0.00006 0.00000 -0.00015 -0.00015 3.58836 R14 3.58804 0.00000 0.00000 0.00001 0.00001 3.58804 R15 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 R16 2.07109 -0.00002 0.00000 -0.00005 -0.00005 2.07104 R17 2.07107 0.00001 0.00000 0.00003 0.00003 2.07110 R18 2.07251 -0.00001 0.00000 -0.00002 -0.00002 2.07249 R19 2.07200 0.00000 0.00000 0.00001 0.00001 2.07201 R20 2.06940 0.00001 0.00000 0.00001 0.00001 2.06942 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65809 0.00001 0.00000 0.00002 0.00002 2.65811 R23 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63879 0.00000 0.00000 0.00001 0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00001 0.00000 0.00001 0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07623 0.00001 0.00000 0.00003 0.00003 2.07626 R33 2.07675 0.00003 0.00000 0.00008 0.00008 2.07683 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17264 -0.00082 0.00000 -0.00212 -0.00212 2.17052 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01620 0.00107 0.00000 0.00277 0.00277 2.01897 A4 2.25314 -0.00047 0.00000 -0.00123 -0.00123 2.25191 A5 2.03678 -0.00050 0.00000 -0.00130 -0.00130 2.03548 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88773 0.00007 0.00000 0.00016 0.00016 1.88788 A8 1.90942 0.00005 0.00000 -0.00025 -0.00025 1.90917 A9 2.03748 -0.00026 0.00000 -0.00034 -0.00034 2.03713 A10 1.85184 0.00041 0.00000 0.00000 0.00000 1.85184 A11 1.85270 -0.00041 0.00000 -0.00009 -0.00009 1.85261 A12 1.91497 0.00020 0.00000 0.00055 0.00055 1.91552 A13 1.93276 0.00003 0.00000 0.00008 0.00008 1.93285 A14 1.95286 -0.00009 0.00000 -0.00024 -0.00024 1.95262 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87944 0.00002 0.00000 0.00006 0.00006 1.87950 A17 1.86961 0.00000 0.00000 -0.00001 -0.00001 1.86960 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0.00004 0.00004 -1.13667 D33 3.00618 0.00007 0.00000 0.00003 0.00003 3.00621 D34 0.95452 0.00007 0.00000 0.00003 0.00003 0.95455 D35 -3.07528 -0.00006 0.00000 -0.00016 -0.00016 -3.07545 D36 -0.99063 -0.00006 0.00000 -0.00015 -0.00015 -0.99078 D37 1.09692 -0.00006 0.00000 -0.00016 -0.00016 1.09676 D38 -0.89482 -0.00011 0.00000 -0.00029 -0.00029 -0.89511 D39 1.18984 -0.00011 0.00000 -0.00028 -0.00028 1.18955 D40 -3.00580 -0.00011 0.00000 -0.00029 -0.00029 -3.00609 D41 1.14810 -0.00008 0.00000 -0.00020 -0.00020 1.14789 D42 -3.05043 -0.00007 0.00000 -0.00019 -0.00019 -3.05063 D43 -0.96288 -0.00008 0.00000 -0.00020 -0.00020 -0.96308 D44 -2.91829 0.00004 0.00000 0.00010 0.00010 -2.91819 D45 -0.83902 0.00004 0.00000 0.00012 0.00012 -0.83891 D46 1.28300 0.00003 0.00000 0.00009 0.00009 1.28309 D47 1.21867 0.00004 0.00000 0.00010 0.00010 1.21877 D48 -2.98526 0.00005 0.00000 0.00012 0.00012 -2.98514 D49 -0.86323 0.00003 0.00000 0.00009 0.00009 -0.86314 D50 -0.86164 0.00003 0.00000 0.00009 0.00009 -0.86155 D51 1.21762 0.00004 0.00000 0.00010 0.00010 1.21773 D52 -2.94354 0.00003 0.00000 0.00007 0.00007 -2.94346 D53 1.24583 -0.00008 0.00000 -0.00022 -0.00022 1.24562 D54 -1.89158 -0.00011 0.00000 -0.00029 -0.00029 -1.89187 D55 -2.94897 -0.00007 0.00000 -0.00017 -0.00017 -2.94914 D56 0.19680 -0.00009 0.00000 -0.00025 -0.00025 0.19656 D57 -0.87856 -0.00003 0.00000 -0.00007 -0.00007 -0.87863 D58 2.26721 -0.00006 0.00000 -0.00014 -0.00014 2.26707 D59 -3.13470 -0.00003 0.00000 -0.00007 -0.00007 -3.13478 D60 0.00985 -0.00003 0.00000 -0.00007 -0.00007 0.00978 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13678 0.00003 0.00000 0.00007 0.00007 3.13686 D64 -0.00908 0.00003 0.00000 0.00009 0.00009 -0.00900 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13656 0.00000 0.00000 0.00001 0.00001 3.13658 D67 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D68 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D71 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D72 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D73 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D74 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D75 0.00207 0.00000 0.00000 0.00000 0.00000 0.00206 D76 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13861 D77 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D78 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D79 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D80 -3.13908 0.00000 0.00000 -0.00001 -0.00001 -3.13909 D81 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D82 0.00159 0.00000 0.00000 -0.00001 -0.00001 0.00158 Item Value Threshold Converged? Maximum Force 0.019341 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029332 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-1.496595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348222 0.682437 0.321231 2 6 0 0.443102 -0.179050 0.951079 3 6 0 1.518355 0.092463 1.988091 4 1 0 2.428211 0.426795 1.460880 5 6 0 1.894793 -1.231509 2.696881 6 1 0 2.198435 -1.991683 1.965124 7 1 0 2.722904 -1.096767 3.399383 8 1 0 1.044448 -1.642302 3.255401 9 14 0 1.132257 1.446856 3.301544 10 6 0 -0.410062 0.968077 4.288243 11 1 0 -0.689281 1.755856 4.997710 12 1 0 -1.256354 0.812686 3.609465 13 1 0 -0.272203 0.041144 4.856535 14 6 0 0.886239 3.172823 2.549045 15 1 0 0.899146 3.924479 3.347564 16 1 0 1.681121 3.433931 1.840378 17 1 0 -0.070705 3.267413 2.025091 18 6 0 2.637731 1.560583 4.452944 19 6 0 3.845175 2.123093 3.994820 20 6 0 4.969422 2.212082 4.816429 21 6 0 4.913283 1.739580 6.129255 22 6 0 3.728905 1.180338 6.609907 23 6 0 2.609205 1.093123 5.779301 24 1 0 1.696977 0.655268 6.177939 25 1 0 3.675518 0.812469 7.631736 26 1 0 5.786615 1.808600 6.772902 27 1 0 5.887739 2.651436 4.434359 28 1 0 3.914193 2.503750 2.977025 29 6 0 -1.366812 0.297592 -0.714757 30 1 0 -2.372065 0.643287 -0.437038 31 1 0 -1.139155 0.751948 -1.689210 32 1 0 -1.409151 -0.788586 -0.851848 33 1 0 -0.260433 1.748617 0.523248 34 1 0 0.314544 -1.236202 0.700753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571109 1.518316 0.000000 4 H 3.012098 2.137195 1.103435 0.000000 5 C 3.786557 2.502579 1.548221 2.135932 0.000000 6 H 4.042124 2.719397 2.192419 2.481148 1.097967 7 H 4.698128 3.468991 2.203850 2.483119 1.094273 8 H 3.994157 2.795108 2.200016 3.068594 1.097171 9 Si 3.414443 2.939931 1.925775 2.471450 2.849687 10 C 3.977762 3.630489 3.126689 4.042618 3.561315 11 H 4.810197 4.626162 4.086359 4.898400 4.571170 12 H 3.413817 3.307372 3.293415 4.282680 3.865394 13 H 4.581049 3.976523 3.381819 4.355621 3.313552 14 C 3.562171 3.739641 3.194191 3.332034 4.520749 15 H 4.607109 4.773894 4.112898 4.258099 5.291399 16 H 3.741223 3.921374 3.348689 3.121703 4.748218 17 H 3.108416 3.646314 3.550604 3.825183 4.955278 18 C 5.172823 4.483947 3.079590 3.206528 3.381048 19 C 5.758066 5.112566 3.683003 3.362450 4.091698 20 C 7.129092 6.414516 4.939852 4.572167 5.079778 21 C 7.907852 7.104729 5.602479 5.449102 5.451591 22 C 7.511213 6.683321 5.237479 5.363964 4.949015 23 C 6.221380 5.442624 4.069957 4.373273 3.926272 24 H 6.203596 5.439519 4.231251 4.778865 3.964445 25 H 8.345709 7.487510 6.084610 6.307454 5.630419 26 H 8.973768 8.148467 6.637589 6.434737 6.403318 27 H 7.725411 7.056130 5.623530 5.075326 5.834356 28 H 5.342154 4.832220 3.540104 2.969946 4.255422 29 C 1.502965 2.505591 3.958744 4.376333 4.961400 30 H 2.161584 3.244730 4.617361 5.166393 5.616261 31 H 2.161546 3.215807 4.584738 4.770209 5.690056 32 H 2.159999 2.655733 4.172744 4.642328 4.868850 33 H 1.088695 2.096163 2.837728 3.139296 4.272099 34 H 2.065060 1.093966 2.207204 2.794806 2.545925 6 7 8 9 10 6 H 0.000000 7 H 1.770040 0.000000 8 H 1.765947 1.770750 0.000000 9 Si 3.840092 3.001625 3.090750 0.000000 10 C 4.578353 3.856051 3.161714 1.892498 0.000000 11 H 5.619566 4.726004 4.193916 2.508079 1.096313 12 H 4.743829 4.418670 3.383196 2.490472 1.095945 13 H 4.312389 3.519773 2.670429 2.523198 1.095976 14 C 5.360498 4.725020 4.869229 1.898879 3.092913 15 H 6.212911 5.342442 5.569439 2.488990 3.367375 16 H 5.451647 4.903370 5.308087 2.526801 4.055308 17 H 5.728061 5.360877 5.182908 2.528019 3.244067 18 C 4.358993 2.859852 3.772417 1.898712 3.109216 19 C 4.874710 3.461436 4.750686 2.880600 4.418959 20 C 5.786186 4.243035 5.718261 4.195746 5.546654 21 C 6.215522 4.504978 5.887618 4.730517 5.685292 22 C 5.829071 4.062599 5.140654 4.214129 4.750393 23 C 4.922673 3.236133 4.037461 2.906163 3.369698 24 H 5.000562 3.441298 3.774368 3.036308 2.847528 25 H 6.492729 4.739775 5.665751 5.061737 5.281583 26 H 7.101543 5.404453 6.838836 5.817580 6.728953 27 H 6.423911 5.013620 6.579027 5.034768 6.520532 28 H 4.916979 3.815925 5.050018 2.993578 4.772501 29 C 5.013335 5.966252 5.033837 4.867939 5.137600 30 H 5.796803 6.610948 5.525449 5.186809 5.126716 31 H 5.658726 6.650341 5.911830 5.527191 6.025631 32 H 4.732595 5.936482 4.859884 5.357856 5.523094 33 H 4.702647 5.026795 4.545955 3.122431 3.847963 34 H 2.391324 3.619703 2.687733 3.825124 4.272468 11 12 13 14 15 11 H 0.000000 12 H 1.771543 0.000000 13 H 1.770344 1.766073 0.000000 14 C 3.238212 3.359380 4.058806 0.000000 15 H 3.154204 3.794473 4.327740 1.096716 0.000000 16 H 4.289928 4.316173 4.942032 1.096460 1.767409 17 H 3.391741 3.153044 4.297265 1.095087 1.766715 18 C 3.376967 4.053973 3.307460 3.048257 3.135689 19 C 4.658535 5.281218 4.693599 3.456516 3.513263 20 C 5.679958 6.494256 5.673554 4.768274 4.653709 21 C 5.715714 6.728514 5.603014 5.575767 5.350222 22 C 4.738225 5.830149 4.514526 5.342411 5.116711 23 C 3.453999 4.441777 3.203228 4.210501 4.105389 24 H 2.880705 3.917143 2.449679 4.490462 4.397191 25 H 5.184548 6.364120 4.886838 6.259800 5.978877 26 H 6.715007 7.784767 6.595881 6.611790 6.332238 27 H 6.661578 7.422905 6.703487 5.370406 5.261921 28 H 5.082764 5.476700 5.207965 3.130389 3.353548 29 C 5.934464 4.356194 5.683593 4.898530 5.898418 30 H 5.797072 4.200916 5.726596 5.092326 5.982495 31 H 6.776807 5.300319 6.641056 5.284473 6.291956 32 H 6.419479 4.742439 5.879348 5.703301 6.721330 33 H 4.494971 3.375286 4.657572 2.728932 3.749101 34 H 5.331408 3.889251 4.387073 4.814823 5.829236 16 17 18 19 20 16 H 0.000000 17 H 1.769390 0.000000 18 C 3.354108 4.017881 0.000000 19 C 3.323108 4.530278 1.408623 0.000000 20 C 4.600296 5.857318 2.448133 1.395310 0.000000 21 C 5.631356 6.634650 2.831995 2.417385 1.396396 22 C 5.658668 6.309791 2.446986 2.782263 2.412456 23 C 4.675023 5.099368 1.406611 2.402672 2.783849 24 H 5.151277 5.214801 2.163382 3.396362 3.871211 25 H 6.662545 7.176030 3.426572 3.869583 3.399862 26 H 6.620165 7.679717 3.919080 3.403797 2.158330 27 H 5.003666 6.456551 3.428244 2.155088 1.087343 28 H 2.672792 4.167587 2.167316 1.088838 2.140556 29 C 5.065099 4.243407 6.658577 7.257919 8.625958 30 H 5.422419 4.271343 7.060553 7.777227 9.162830 31 H 5.254044 4.611418 7.255674 7.683214 9.042679 32 H 5.884514 5.149693 7.073659 7.718550 9.045416 33 H 2.888727 2.144358 4.886432 5.389626 6.782152 34 H 4.997641 4.710078 5.224762 5.882270 7.106148 21 22 23 24 25 21 C 0.000000 22 C 1.395181 0.000000 23 C 2.418501 1.396869 0.000000 24 H 3.394514 2.142668 1.087561 0.000000 25 H 2.156165 1.087341 2.155760 2.460256 0.000000 26 H 1.087085 2.157649 3.405155 4.290605 2.487289 27 H 2.157248 3.399662 3.871174 4.958552 4.301039 28 H 3.393919 3.870863 3.397883 4.310311 4.958198 29 C 9.399970 8.966398 7.656003 7.551424 9.764944 30 H 9.868858 9.336471 7.978614 7.766284 10.084988 31 H 9.936590 9.631037 8.363328 8.363314 10.491175 32 H 9.751953 9.271142 7.978731 7.819888 10.019402 33 H 7.628548 7.299670 6.024167 6.082960 8.179161 34 H 7.711830 7.239864 6.040106 5.957210 7.970679 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289274 2.457746 0.000000 29 C 10.465166 9.202309 6.810683 0.000000 30 H 10.950125 9.797323 7.391495 1.098712 0.000000 31 H 10.985906 9.512276 7.097809 1.099011 1.760628 32 H 10.800983 9.644809 7.337420 1.095613 1.774692 33 H 8.696469 7.342472 4.900894 2.205041 2.569609 34 H 8.722693 7.753325 5.667992 2.680140 3.470579 31 32 33 34 31 H 0.000000 32 H 1.774068 0.000000 33 H 2.580789 3.106097 0.000000 34 H 3.431895 2.362637 3.044873 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633390 0.3030276 0.2989666 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6237312395 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000316 -0.000733 Rot= 1.000000 0.000064 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937173048 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004891644 0.006721847 -0.005907009 2 6 0.004138977 -0.006554994 0.006630985 3 6 0.001641232 -0.001854291 -0.000378297 4 1 -0.000497116 0.001433477 0.000079196 5 6 0.000121948 0.000060269 0.000067295 6 1 -0.000021442 0.000007171 -0.000000083 7 1 0.000019064 -0.000033438 0.000010945 8 1 -0.000001220 -0.000000676 0.000017780 9 14 0.000043140 -0.000012715 0.000027580 10 6 -0.000025043 -0.000024875 -0.000051742 11 1 0.000068338 -0.000063341 0.000090995 12 1 -0.000053993 0.000123056 0.000018628 13 1 -0.000040793 -0.000070919 -0.000112597 14 6 -0.000022584 0.000006059 -0.000008493 15 1 0.000060036 0.000013079 -0.000006505 16 1 -0.000037554 -0.000028781 -0.000045046 17 1 -0.000024658 0.000040120 0.000056206 18 6 -0.000014569 -0.000049831 0.000026668 19 6 0.000012628 -0.000049540 -0.000011743 20 6 -0.000006982 0.000009848 0.000007109 21 6 -0.000004598 -0.000002631 0.000000791 22 6 -0.000002708 0.000008614 0.000000761 23 6 -0.000043027 0.000134341 0.000041850 24 1 0.000006024 -0.000024344 -0.000008202 25 1 -0.000000793 -0.000003495 0.000000283 26 1 -0.000003112 0.000003740 0.000003545 27 1 -0.000000645 -0.000000562 0.000002105 28 1 0.000003534 -0.000012462 -0.000002206 29 6 -0.000489369 0.000329245 -0.000410178 30 1 -0.000023367 -0.000055538 -0.000047018 31 1 -0.000076890 0.000011287 0.000005020 32 1 0.000059439 0.000004764 -0.000001527 33 1 -0.000219843 0.000344569 -0.000223948 34 1 0.000327589 -0.000409052 0.000126852 ------------------------------------------------------------------- Cartesian Forces: Max 0.006721847 RMS 0.001461352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011250056 RMS 0.000867051 Search for a local minimum. Step number 91 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846853 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05857 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08519 -0.00002 0.00000 -0.00007 -0.00007 2.08512 R7 2.92571 0.00005 0.00000 0.00021 0.00021 2.92593 R8 3.63919 0.00003 0.00000 0.00011 0.00011 3.63930 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06788 0.00002 0.00000 0.00008 0.00008 2.06795 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57630 0.00002 0.00000 0.00009 0.00009 3.57639 R13 3.58836 0.00003 0.00000 0.00015 0.00015 3.58851 R14 3.58804 0.00000 0.00000 -0.00001 -0.00001 3.58803 R15 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 R16 2.07104 0.00001 0.00000 0.00005 0.00005 2.07109 R17 2.07110 -0.00001 0.00000 -0.00002 -0.00002 2.07107 R18 2.07249 0.00000 0.00000 0.00002 0.00002 2.07251 R19 2.07201 0.00000 0.00000 -0.00001 -0.00001 2.07200 R20 2.06942 0.00000 0.00000 -0.00001 -0.00001 2.06940 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65811 -0.00001 0.00000 -0.00003 -0.00003 2.65808 R23 2.63675 0.00000 0.00000 -0.00001 -0.00001 2.63675 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63881 0.00000 0.00000 -0.00001 -0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 -0.00001 0.00000 -0.00003 -0.00003 2.07624 R33 2.07683 -0.00002 0.00000 -0.00008 -0.00008 2.07675 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17052 0.00048 0.00000 0.00213 0.00213 2.17265 A2 2.09327 0.00014 0.00000 0.00064 0.00064 2.09392 A3 2.01897 -0.00062 0.00000 -0.00277 -0.00277 2.01620 A4 2.25191 0.00027 0.00000 0.00122 0.00122 2.25313 A5 2.03548 0.00030 0.00000 0.00131 0.00131 2.03679 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99326 A7 1.88788 -0.00004 0.00000 -0.00019 -0.00019 1.88770 A8 1.90917 0.00021 0.00000 0.00027 0.00027 1.90944 A9 2.03713 -0.00005 0.00000 0.00032 0.00032 2.03746 A10 1.85184 0.00041 0.00000 0.00004 0.00004 1.85188 A11 1.85261 -0.00037 0.00000 0.00003 0.00003 1.85263 A12 1.91552 -0.00013 0.00000 -0.00051 -0.00051 1.91501 A13 1.93285 -0.00002 0.00000 -0.00008 -0.00008 1.93277 A14 1.95262 0.00005 0.00000 0.00024 0.00024 1.95286 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87950 -0.00001 0.00000 -0.00005 -0.00005 1.87945 A17 1.86960 0.00000 0.00000 0.00000 0.00000 1.86961 A18 1.88160 -0.00002 0.00000 -0.00010 -0.00010 1.88149 A19 1.91884 0.00000 0.00000 -0.00001 -0.00001 1.91884 A20 1.97681 0.00003 0.00000 0.00011 0.00011 1.97692 A21 1.87209 0.00000 0.00000 -0.00002 -0.00002 1.87207 A22 1.90814 -0.00001 0.00000 -0.00004 -0.00004 1.90810 A23 1.92321 0.00000 0.00000 0.00002 0.00002 1.92323 A24 1.86356 -0.00002 0.00000 -0.00007 -0.00007 1.86349 A25 1.94247 0.00001 0.00000 0.00003 0.00003 1.94250 A26 1.92013 0.00003 0.00000 0.00013 0.00013 1.92026 A27 1.96254 -0.00001 0.00000 -0.00006 -0.00006 1.96248 A28 1.88181 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87378 -0.00001 0.00000 -0.00003 -0.00003 1.87375 A31 1.91017 0.00001 0.00000 0.00003 0.00003 1.91020 A32 1.95914 -0.00001 0.00000 -0.00005 -0.00005 1.95909 A33 1.96204 0.00003 0.00000 0.00013 0.00013 1.96217 A34 1.87428 0.00000 0.00000 -0.00001 -0.00001 1.87427 A35 1.87491 -0.00002 0.00000 -0.00007 -0.00007 1.87484 A36 1.87936 -0.00001 0.00000 -0.00004 -0.00004 1.87932 A37 2.10174 0.00000 0.00000 0.00002 0.00002 2.10176 A38 2.13628 0.00000 0.00000 -0.00002 -0.00002 2.13627 A39 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 A40 2.12307 0.00000 0.00000 0.00000 0.00000 2.12306 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 0.00001 0.00001 2.12198 A53 2.09029 0.00000 0.00000 -0.00001 -0.00001 2.09028 A54 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A55 1.94472 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94435 0.00008 0.00000 0.00035 0.00035 1.94470 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88410 -0.00001 0.00000 -0.00006 -0.00006 1.88404 A60 1.88275 0.00000 0.00000 -0.00002 -0.00002 1.88273 D1 3.11953 -0.00032 0.00000 -0.00009 -0.00009 3.11943 D2 -0.02385 0.00032 0.00000 0.00010 0.00010 -0.02374 D3 0.01066 -0.00033 0.00000 -0.00014 -0.00014 0.01052 D4 -3.13271 0.00031 0.00000 0.00006 0.00006 -3.13265 D5 2.15369 -0.00006 0.00000 -0.00028 -0.00028 2.15341 D6 -2.05693 -0.00003 0.00000 -0.00015 -0.00015 -2.05708 D7 0.04739 -0.00005 0.00000 -0.00023 -0.00023 0.04717 D8 -1.01937 -0.00004 0.00000 -0.00018 -0.00018 -1.01956 D9 1.05320 -0.00001 0.00000 -0.00006 -0.00006 1.05314 D10 -3.12566 -0.00003 0.00000 -0.00013 -0.00013 -3.12580 D11 -1.39626 0.00116 0.00000 0.00000 0.00000 -1.39626 D12 2.87724 0.00058 0.00000 -0.00010 -0.00010 2.87714 D13 0.68990 0.00062 0.00000 0.00011 0.00011 0.69001 D14 1.74708 0.00053 0.00000 -0.00020 -0.00020 1.74688 D15 -0.26261 -0.00005 0.00000 -0.00029 -0.00029 -0.26290 D16 -2.44994 -0.00001 0.00000 -0.00009 -0.00009 -2.45003 D17 0.96717 0.00008 0.00000 -0.00018 -0.00018 0.96699 D18 3.06408 0.00009 0.00000 -0.00014 -0.00014 3.06394 D19 -1.11167 0.00009 0.00000 -0.00012 -0.00012 -1.11179 D20 -1.06550 -0.00020 0.00000 -0.00012 -0.00012 -1.06562 D21 1.03141 -0.00019 0.00000 -0.00008 -0.00008 1.03132 D22 3.13884 -0.00019 0.00000 -0.00006 -0.00006 3.13878 D23 -3.06006 0.00007 0.00000 0.00007 0.00007 -3.05999 D24 -0.96316 0.00008 0.00000 0.00011 0.00011 -0.96305 D25 1.14428 0.00008 0.00000 0.00013 0.00013 1.14441 D26 1.04747 0.00011 0.00000 -0.00014 -0.00014 1.04733 D27 -1.09284 0.00011 0.00000 -0.00016 -0.00016 -1.09300 D28 3.13869 0.00012 0.00000 -0.00013 -0.00013 3.13856 D29 -3.13074 -0.00024 0.00000 -0.00015 -0.00015 -3.13089 D30 1.01214 -0.00025 0.00000 -0.00018 -0.00018 1.01197 D31 -1.03952 -0.00024 0.00000 -0.00014 -0.00014 -1.03966 D32 -1.13667 -0.00001 0.00000 -0.00033 -0.00033 -1.13700 D33 3.00621 -0.00002 0.00000 -0.00035 -0.00035 3.00586 D34 0.95455 -0.00001 0.00000 -0.00032 -0.00032 0.95423 D35 -3.07545 -0.00010 0.00000 -0.00043 -0.00043 -3.07588 D36 -0.99078 -0.00010 0.00000 -0.00043 -0.00043 -0.99121 D37 1.09676 -0.00009 0.00000 -0.00042 -0.00042 1.09634 D38 -0.89511 -0.00007 0.00000 -0.00032 -0.00032 -0.89543 D39 1.18955 -0.00007 0.00000 -0.00031 -0.00031 1.18924 D40 -3.00609 -0.00007 0.00000 -0.00031 -0.00031 -3.00640 D41 1.14789 -0.00009 0.00000 -0.00042 -0.00042 1.14748 D42 -3.05063 -0.00009 0.00000 -0.00041 -0.00041 -3.05104 D43 -0.96308 -0.00009 0.00000 -0.00040 -0.00040 -0.96349 D44 -2.91819 0.00005 0.00000 0.00022 0.00022 -2.91797 D45 -0.83891 0.00004 0.00000 0.00020 0.00020 -0.83871 D46 1.28309 0.00005 0.00000 0.00020 0.00020 1.28329 D47 1.21877 0.00004 0.00000 0.00018 0.00018 1.21894 D48 -2.98514 0.00003 0.00000 0.00015 0.00015 -2.98499 D49 -0.86314 0.00004 0.00000 0.00016 0.00016 -0.86298 D50 -0.86155 0.00005 0.00000 0.00021 0.00021 -0.86134 D51 1.21773 0.00004 0.00000 0.00019 0.00019 1.21792 D52 -2.94346 0.00004 0.00000 0.00020 0.00020 -2.94326 D53 1.24562 -0.00005 0.00000 -0.00022 -0.00022 1.24540 D54 -1.89187 -0.00008 0.00000 -0.00035 -0.00035 -1.89222 D55 -2.94914 -0.00005 0.00000 -0.00023 -0.00023 -2.94937 D56 0.19656 -0.00008 0.00000 -0.00036 -0.00036 0.19620 D57 -0.87863 -0.00007 0.00000 -0.00031 -0.00031 -0.87893 D58 2.26707 -0.00010 0.00000 -0.00044 -0.00044 2.26663 D59 -3.13478 -0.00003 0.00000 -0.00012 -0.00012 -3.13489 D60 0.00978 -0.00003 0.00000 -0.00013 -0.00013 0.00965 D61 0.00292 0.00000 0.00000 0.00001 0.00001 0.00293 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13686 0.00003 0.00000 0.00012 0.00012 3.13698 D64 -0.00900 0.00003 0.00000 0.00014 0.00014 -0.00885 D65 -0.00075 0.00000 0.00000 -0.00001 -0.00001 -0.00076 D66 3.13658 0.00000 0.00000 0.00002 0.00002 3.13659 D67 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D68 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14141 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00310 D71 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D72 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13990 D73 3.13920 0.00000 0.00000 0.00001 0.00001 3.13921 D74 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D75 0.00206 0.00000 0.00000 -0.00001 -0.00001 0.00206 D76 -3.13861 0.00000 0.00000 -0.00001 -0.00001 -3.13861 D77 -3.14116 0.00000 0.00000 -0.00001 -0.00001 -3.14117 D78 0.00136 0.00000 0.00000 -0.00001 -0.00001 0.00135 D79 -0.00171 0.00000 0.00000 0.00001 0.00001 -0.00171 D80 -3.13909 0.00000 0.00000 -0.00002 -0.00002 -3.13910 D81 3.13896 0.00000 0.00000 0.00001 0.00001 3.13897 D82 0.00158 0.00000 0.00000 -0.00001 -0.00001 0.00157 Item Value Threshold Converged? Maximum Force 0.011250 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029154 0.001800 NO RMS Displacement 0.008475 0.001200 NO Predicted change in Energy=-3.866225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361130 0.690323 0.308649 2 6 0 0.447034 -0.185537 0.953479 3 6 0 1.522559 0.088534 1.991764 4 1 0 2.432304 0.422890 1.464450 5 6 0 1.899918 -1.234038 2.702921 6 1 0 2.204480 -1.995070 1.972483 7 1 0 2.727641 -1.097659 3.405627 8 1 0 1.049671 -1.644686 3.261758 9 14 0 1.135073 1.444180 3.303602 10 6 0 -0.407391 0.965515 4.290217 11 1 0 -0.687161 1.753692 4.999018 12 1 0 -1.253516 0.809238 3.611391 13 1 0 -0.269267 0.039076 4.859224 14 6 0 0.888290 3.169324 2.549264 15 1 0 0.900632 3.921826 3.347006 16 1 0 1.683215 3.430086 1.840526 17 1 0 -0.068550 3.263010 2.024971 18 6 0 2.640023 1.560092 4.455457 19 6 0 3.847385 2.122587 3.997132 20 6 0 4.971198 2.213272 4.819143 21 6 0 4.914682 1.742548 6.132585 22 6 0 3.730373 1.183365 6.613439 23 6 0 2.611115 1.094446 5.782428 24 1 0 1.698926 0.656658 6.181229 25 1 0 3.676690 0.816865 7.635744 26 1 0 5.787674 1.812898 6.776550 27 1 0 5.889473 2.652565 4.436902 28 1 0 3.916689 2.501879 2.978849 29 6 0 -1.380065 0.304204 -0.728572 30 1 0 -2.385753 0.649390 -0.451852 31 1 0 -1.152438 0.757929 -1.703278 32 1 0 -1.421586 -0.782095 -0.864833 33 1 0 -0.275861 1.757842 0.508172 34 1 0 0.321546 -1.244519 0.705968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596788 1.519837 0.000000 4 H 3.034908 2.138357 1.103400 0.000000 5 C 3.814189 2.504151 1.548335 2.136038 0.000000 6 H 4.069647 2.720550 2.192440 2.481236 1.097938 7 H 4.725321 3.470759 2.204152 2.483438 1.094313 8 H 4.020383 2.796505 2.200127 3.068691 1.097201 9 Si 3.431715 2.941505 1.925834 2.471502 2.849325 10 C 3.991335 3.631637 3.126769 4.042681 3.561069 11 H 4.820436 4.627461 4.086464 4.898496 4.570730 12 H 3.423243 3.308465 3.293812 4.282977 3.865804 13 H 4.597858 3.977233 3.381629 4.355490 3.312978 14 C 3.567471 3.741167 3.194428 3.332221 4.520685 15 H 4.611537 4.775475 4.113101 4.258238 5.291158 16 H 3.745970 3.922719 3.348828 3.121825 4.748129 17 H 3.106458 3.647794 3.551060 3.825537 4.955595 18 C 5.192247 4.485563 3.079609 3.206634 3.380281 19 C 5.776494 5.114064 3.682891 3.362425 4.090787 20 C 7.148262 6.416050 4.939807 4.572244 5.078888 21 C 7.928404 7.106373 5.602558 5.449329 5.450822 22 C 7.532188 6.685010 5.237649 5.364270 4.948388 23 C 6.241779 5.444295 4.070128 4.373545 3.925684 24 H 6.223516 5.441130 4.231487 4.779173 3.964057 25 H 8.366978 7.489202 6.084838 6.307819 5.629908 26 H 8.994537 8.150112 6.637681 6.434985 6.402570 27 H 7.743571 7.057563 5.623423 5.075326 5.833431 28 H 5.358305 4.833511 3.539834 2.969679 4.254477 29 C 1.504375 2.531291 3.983964 4.399726 4.989952 30 H 2.163131 3.270587 4.643352 5.190105 5.645075 31 H 2.163005 3.241419 4.610536 4.795532 5.718339 32 H 2.160935 2.674674 4.193582 4.661546 4.895458 33 H 1.089347 2.120754 2.867394 3.167131 4.301428 34 H 2.089862 1.094739 2.207428 2.794790 2.545426 6 7 8 9 10 6 H 0.000000 7 H 1.770013 0.000000 8 H 1.765951 1.770740 0.000000 9 Si 3.839785 3.001271 3.090330 0.000000 10 C 4.578080 3.855854 3.161314 1.892545 0.000000 11 H 5.619138 4.725460 4.193285 2.508141 1.096309 12 H 4.744248 4.419073 3.383587 2.490631 1.095973 13 H 4.311664 3.519456 2.669560 2.523183 1.095963 14 C 5.360597 4.724798 4.869126 1.898960 3.092974 15 H 6.212809 5.341969 5.569160 2.489092 3.367544 16 H 5.451738 4.903146 5.307974 2.526830 4.055334 17 H 5.728597 5.361001 5.183198 2.528191 3.244170 18 C 4.358215 2.858927 3.771570 1.898705 3.109270 19 C 4.873750 3.460302 4.749771 2.880600 4.419031 20 C 5.785183 4.241915 5.717313 4.195738 5.546700 21 C 6.214614 4.504023 5.886706 4.730498 5.685293 22 C 5.828316 4.061847 5.139825 4.214099 4.750358 23 C 4.922005 3.235442 4.036673 2.906130 3.369673 24 H 5.000078 3.440908 3.773728 3.036258 2.847435 25 H 6.492065 4.739197 5.664999 5.061699 5.281511 26 H 7.100631 5.403541 6.837932 5.817561 6.728947 27 H 6.422853 5.012473 6.578070 5.034767 6.520594 28 H 4.915992 3.814793 5.049142 2.993589 4.772606 29 C 5.042947 5.994170 5.062067 4.887115 5.154772 30 H 5.825873 6.639211 5.554802 5.208775 5.147919 31 H 5.688507 6.678258 5.939144 5.547296 6.043193 32 H 4.761304 5.962591 4.886709 5.372956 5.536901 33 H 4.730818 5.056694 4.573453 3.146990 3.866387 34 H 2.390152 3.619258 2.687446 3.826047 4.273458 11 12 13 14 15 11 H 0.000000 12 H 1.771514 0.000000 13 H 1.770336 1.766065 0.000000 14 C 3.238419 3.359383 4.058856 0.000000 15 H 3.154526 3.794530 4.327958 1.096725 0.000000 16 H 4.290111 4.316155 4.942032 1.096454 1.767407 17 H 3.392001 3.153073 4.297329 1.095082 1.766673 18 C 3.376847 4.054118 3.307641 3.048240 3.135591 19 C 4.658537 5.281370 4.693724 3.456620 3.513300 20 C 5.679841 6.494385 5.673730 4.768283 4.653584 21 C 5.715396 6.728607 5.603266 5.575636 5.349888 22 C 4.737746 5.830215 4.514840 5.342190 5.116267 23 C 3.453544 4.441860 3.203547 4.210297 4.105010 24 H 2.880021 3.917175 2.450079 4.490189 4.396751 25 H 5.183934 6.364151 4.887187 6.259515 5.978341 26 H 6.714657 7.784852 6.596144 6.611641 6.331866 27 H 6.661536 7.423046 6.703638 5.370479 5.261884 28 H 5.082942 5.476875 5.208017 3.130691 3.353861 29 C 5.948648 4.371081 5.703300 4.909028 5.907547 30 H 5.815210 4.221072 5.749741 5.106478 5.995039 31 H 6.791818 5.315877 6.660569 5.297500 6.303231 32 H 6.430734 4.753647 5.896354 5.710105 6.727493 33 H 4.509643 3.389045 4.678232 2.741092 3.758450 34 H 5.332639 3.891043 4.387051 4.816737 5.831085 16 17 18 19 20 16 H 0.000000 17 H 1.769355 0.000000 18 C 3.354135 4.017905 0.000000 19 C 3.323271 4.530401 1.408611 0.000000 20 C 4.600394 5.857338 2.448119 1.395307 0.000000 21 C 5.631335 6.634524 2.831982 2.417378 1.396390 22 C 5.658561 6.309579 2.446972 2.782247 2.412438 23 C 4.674912 5.099192 1.406596 2.402648 2.783825 24 H 5.151102 5.214549 2.163365 3.396337 3.871187 25 H 6.662389 7.175739 3.426557 3.869567 3.399845 26 H 6.620137 7.679563 3.919067 3.403791 2.158327 27 H 5.003830 6.456632 3.428231 2.155086 1.087343 28 H 2.673154 4.167893 2.167305 1.088837 2.140553 29 C 5.074947 4.249306 6.679260 7.277708 8.646399 30 H 5.435417 4.281949 7.083042 7.798447 9.184434 31 H 5.266868 4.620615 7.277104 7.704232 9.064156 32 H 5.890774 5.152140 7.091403 7.735498 9.063525 33 H 2.899921 2.146901 4.911470 5.413597 6.806138 34 H 4.999330 4.712724 5.224926 5.882237 7.105899 21 22 23 24 25 21 C 0.000000 22 C 1.395168 0.000000 23 C 2.418484 1.396862 0.000000 24 H 3.394497 2.142662 1.087562 0.000000 25 H 2.156154 1.087341 2.155756 2.460250 0.000000 26 H 1.087085 2.157639 3.405140 4.290589 2.487278 27 H 2.157242 3.399644 3.871150 4.958529 4.301023 28 H 3.393910 3.870845 3.397859 4.310284 4.958180 29 C 9.421685 8.988583 7.677703 7.572962 9.787511 30 H 9.891721 9.360046 8.002062 7.789892 10.108930 31 H 9.958924 9.653529 8.385307 8.384866 10.513862 32 H 9.771692 9.291408 7.998134 7.839298 10.040363 33 H 7.653495 7.324904 6.049173 6.107042 8.204290 34 H 7.711527 7.239678 6.040143 5.957360 7.970452 26 27 28 29 30 26 H 0.000000 27 H 2.487841 0.000000 28 H 4.289267 2.457743 0.000000 29 C 10.487111 9.221882 6.828641 0.000000 30 H 10.973078 9.817942 7.410951 1.098697 0.000000 31 H 11.008433 9.533098 7.117564 1.098969 1.760374 32 H 10.821189 9.662135 7.352248 1.095599 1.774633 33 H 8.721355 7.365242 4.922937 2.204964 2.569427 34 H 8.722289 7.752996 5.668028 2.711444 3.500986 31 32 33 34 31 H 0.000000 32 H 1.774008 0.000000 33 H 2.580451 3.106302 0.000000 34 H 3.462209 2.391601 3.067604 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2626232 0.3020697 0.2980077 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5330617753 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000821 0.000250 0.000738 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936948956 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011290347 -0.011129071 0.007113591 2 6 -0.012053800 0.011423543 -0.006377674 3 6 0.000590347 -0.001421073 -0.001266941 4 1 -0.000483082 0.001494591 0.000054181 5 6 -0.000105119 -0.000056984 -0.000101320 6 1 -0.000001577 -0.000023824 -0.000010092 7 1 -0.000001004 0.000051622 -0.000054684 8 1 0.000021977 0.000023654 0.000000900 9 14 -0.000173256 0.000130824 -0.000031138 10 6 -0.000034252 -0.000040213 -0.000069362 11 1 0.000088284 -0.000057001 0.000099917 12 1 0.000005587 0.000120588 -0.000002369 13 1 -0.000043280 -0.000078577 -0.000092636 14 6 0.000001850 -0.000039325 -0.000041961 15 1 0.000064692 -0.000005488 -0.000003713 16 1 -0.000031277 -0.000022059 -0.000046868 17 1 -0.000033026 -0.000018718 0.000043668 18 6 -0.000010798 -0.000061305 0.000013974 19 6 0.000022611 -0.000051350 -0.000020959 20 6 -0.000001809 0.000014007 0.000002484 21 6 0.000004038 0.000000038 0.000002428 22 6 -0.000005877 0.000006433 0.000009229 23 6 -0.000051885 0.000122338 0.000053906 24 1 0.000005810 -0.000023233 -0.000008561 25 1 -0.000001388 -0.000003160 0.000000098 26 1 -0.000002976 0.000003646 0.000002955 27 1 -0.000001267 -0.000000070 0.000002015 28 1 0.000003240 -0.000010082 -0.000003989 29 6 0.000816088 -0.000567774 0.000733438 30 1 0.000025104 0.000000339 0.000129158 31 1 0.000077085 0.000074091 0.000016107 32 1 -0.000019220 0.000001448 -0.000080903 33 1 0.000466539 -0.000578255 0.000298640 34 1 -0.000428706 0.000720399 -0.000363514 ------------------------------------------------------------------- Cartesian Forces: Max 0.012053800 RMS 0.002481427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019342164 RMS 0.001477278 Search for a local minimum. Step number 92 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846790 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01934 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05857 -0.00048 0.00000 -0.00123 -0.00123 2.05734 R4 2.87208 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08512 0.00003 0.00000 0.00007 0.00007 2.08519 R7 2.92593 -0.00009 0.00000 -0.00023 -0.00023 2.92570 R8 3.63930 -0.00004 0.00000 -0.00011 -0.00011 3.63919 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06795 -0.00003 0.00000 -0.00008 -0.00008 2.06787 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57639 -0.00004 0.00000 -0.00009 -0.00009 3.57630 R13 3.58851 -0.00006 0.00000 -0.00015 -0.00015 3.58837 R14 3.58803 0.00000 0.00000 0.00001 0.00001 3.58804 R15 2.07172 0.00000 0.00000 0.00001 0.00001 2.07173 R16 2.07109 -0.00002 0.00000 -0.00005 -0.00005 2.07103 R17 2.07107 0.00001 0.00000 0.00003 0.00003 2.07110 R18 2.07251 -0.00001 0.00000 -0.00002 -0.00002 2.07249 R19 2.07200 0.00000 0.00000 0.00001 0.00001 2.07201 R20 2.06940 0.00001 0.00000 0.00001 0.00001 2.06942 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65808 0.00001 0.00000 0.00002 0.00002 2.65811 R23 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63880 0.00000 0.00000 0.00001 0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00001 0.00000 0.00001 0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07624 0.00001 0.00000 0.00003 0.00003 2.07627 R33 2.07675 0.00003 0.00000 0.00008 0.00008 2.07683 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17265 -0.00082 0.00000 -0.00212 -0.00212 2.17053 A2 2.09392 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01620 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25313 -0.00047 0.00000 -0.00123 -0.00123 2.25190 A5 2.03679 -0.00050 0.00000 -0.00130 -0.00130 2.03549 A6 1.99326 0.00098 0.00000 0.00253 0.00253 1.99579 A7 1.88770 0.00007 0.00000 0.00016 0.00016 1.88785 A8 1.90944 0.00005 0.00000 -0.00025 -0.00025 1.90919 A9 2.03746 -0.00026 0.00000 -0.00034 -0.00034 2.03711 A10 1.85188 0.00040 0.00000 0.00000 0.00000 1.85188 A11 1.85263 -0.00041 0.00000 -0.00009 -0.00009 1.85255 A12 1.91501 0.00020 0.00000 0.00055 0.00055 1.91556 A13 1.93277 0.00003 0.00000 0.00008 0.00008 1.93285 A14 1.95286 -0.00009 0.00000 -0.00024 -0.00024 1.95261 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87945 0.00002 0.00000 0.00006 0.00006 1.87951 A17 1.86961 0.00000 0.00000 -0.00001 -0.00001 1.86960 A18 1.88149 0.00004 0.00000 0.00010 0.00010 1.88159 A19 1.91884 0.00002 0.00000 0.00005 0.00005 1.91888 A20 1.97692 -0.00007 0.00000 -0.00017 -0.00017 1.97675 A21 1.87207 0.00001 0.00000 0.00004 0.00004 1.87210 A22 1.90810 0.00003 0.00000 0.00008 0.00008 1.90817 A23 1.92323 -0.00002 0.00000 -0.00005 -0.00005 1.92318 A24 1.86349 0.00002 0.00000 0.00006 0.00006 1.86355 A25 1.94250 -0.00001 0.00000 -0.00002 -0.00002 1.94248 A26 1.92026 -0.00004 0.00000 -0.00011 -0.00011 1.92015 A27 1.96248 0.00001 0.00000 0.00003 0.00003 1.96251 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88181 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87375 0.00001 0.00000 0.00004 0.00004 1.87378 A31 1.91020 0.00000 0.00000 0.00000 0.00000 1.91019 A32 1.95909 0.00001 0.00000 0.00002 0.00002 1.95911 A33 1.96217 -0.00005 0.00000 -0.00012 -0.00012 1.96204 A34 1.87427 0.00000 0.00000 0.00000 0.00000 1.87428 A35 1.87484 0.00003 0.00000 0.00007 0.00007 1.87492 A36 1.87932 0.00001 0.00000 0.00004 0.00004 1.87936 A37 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10175 A38 2.13627 0.00000 0.00000 0.00000 0.00000 2.13627 A39 2.04515 0.00000 0.00000 0.00000 0.00000 2.04516 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 -0.00001 -0.00001 2.12197 A53 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A54 2.07092 0.00000 0.00000 0.00001 0.00001 2.07093 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94470 -0.00014 0.00000 -0.00035 -0.00035 1.94435 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88404 0.00002 0.00000 0.00005 0.00005 1.88409 A60 1.88273 0.00001 0.00000 0.00003 0.00003 1.88276 D1 3.11943 -0.00029 0.00000 0.00002 0.00002 3.11946 D2 -0.02374 0.00031 0.00000 0.00002 0.00002 -0.02372 D3 0.01052 -0.00030 0.00000 -0.00001 -0.00001 0.01051 D4 -3.13265 0.00029 0.00000 -0.00001 -0.00001 -3.13267 D5 2.15341 -0.00001 0.00000 -0.00003 -0.00003 2.15338 D6 -2.05708 -0.00006 0.00000 -0.00016 -0.00016 -2.05724 D7 0.04717 -0.00003 0.00000 -0.00008 -0.00008 0.04709 D8 -1.01956 -0.00002 0.00000 -0.00005 -0.00005 -1.01961 D9 1.05314 -0.00007 0.00000 -0.00018 -0.00018 1.05296 D10 -3.12580 -0.00004 0.00000 -0.00010 -0.00010 -3.12590 D11 -1.39626 0.00116 0.00000 0.00000 0.00000 -1.39626 D12 2.87714 0.00062 0.00000 0.00005 0.00005 2.87719 D13 0.69001 0.00051 0.00000 -0.00022 -0.00022 0.68979 D14 1.74688 0.00058 0.00000 0.00001 0.00001 1.74689 D15 -0.26290 0.00004 0.00000 0.00005 0.00005 -0.26285 D16 -2.45003 -0.00007 0.00000 -0.00022 -0.00022 -2.45025 D17 0.96699 0.00016 0.00000 0.00009 0.00009 0.96708 D18 3.06394 0.00014 0.00000 0.00006 0.00006 3.06400 D19 -1.11179 0.00013 0.00000 0.00003 0.00003 -1.11176 D20 -1.06562 -0.00016 0.00000 0.00003 0.00003 -1.06559 D21 1.03132 -0.00017 0.00000 0.00000 0.00000 1.03132 D22 3.13878 -0.00019 0.00000 -0.00003 -0.00003 3.13875 D23 -3.05999 0.00000 0.00000 -0.00013 -0.00013 -3.06012 D24 -0.96305 -0.00001 0.00000 -0.00016 -0.00016 -0.96321 D25 1.14441 -0.00002 0.00000 -0.00019 -0.00019 1.14422 D26 1.04733 0.00011 0.00000 -0.00009 -0.00009 1.04724 D27 -1.09300 0.00010 0.00000 -0.00011 -0.00011 -1.09311 D28 3.13856 0.00010 0.00000 -0.00011 -0.00011 3.13845 D29 -3.13089 -0.00027 0.00000 -0.00017 -0.00017 -3.13106 D30 1.01197 -0.00028 0.00000 -0.00019 -0.00019 1.01178 D31 -1.03966 -0.00028 0.00000 -0.00019 -0.00019 -1.03985 D32 -1.13700 0.00008 0.00000 0.00004 0.00004 -1.13695 D33 3.00586 0.00007 0.00000 0.00003 0.00003 3.00589 D34 0.95423 0.00007 0.00000 0.00003 0.00003 0.95426 D35 -3.07588 -0.00006 0.00000 -0.00016 -0.00016 -3.07604 D36 -0.99121 -0.00006 0.00000 -0.00015 -0.00015 -0.99136 D37 1.09634 -0.00006 0.00000 -0.00016 -0.00016 1.09618 D38 -0.89543 -0.00011 0.00000 -0.00029 -0.00029 -0.89572 D39 1.18924 -0.00011 0.00000 -0.00028 -0.00028 1.18896 D40 -3.00640 -0.00011 0.00000 -0.00029 -0.00029 -3.00669 D41 1.14748 -0.00008 0.00000 -0.00020 -0.00020 1.14728 D42 -3.05104 -0.00007 0.00000 -0.00019 -0.00019 -3.05123 D43 -0.96349 -0.00008 0.00000 -0.00020 -0.00020 -0.96369 D44 -2.91797 0.00004 0.00000 0.00010 0.00010 -2.91787 D45 -0.83871 0.00004 0.00000 0.00011 0.00011 -0.83860 D46 1.28329 0.00003 0.00000 0.00009 0.00009 1.28338 D47 1.21894 0.00004 0.00000 0.00010 0.00010 1.21904 D48 -2.98499 0.00004 0.00000 0.00012 0.00012 -2.98487 D49 -0.86298 0.00003 0.00000 0.00009 0.00009 -0.86290 D50 -0.86134 0.00003 0.00000 0.00008 0.00008 -0.86125 D51 1.21792 0.00004 0.00000 0.00010 0.00010 1.21802 D52 -2.94326 0.00003 0.00000 0.00007 0.00007 -2.94319 D53 1.24540 -0.00008 0.00000 -0.00022 -0.00022 1.24518 D54 -1.89222 -0.00011 0.00000 -0.00029 -0.00029 -1.89251 D55 -2.94937 -0.00007 0.00000 -0.00017 -0.00017 -2.94954 D56 0.19620 -0.00009 0.00000 -0.00024 -0.00024 0.19596 D57 -0.87893 -0.00003 0.00000 -0.00007 -0.00007 -0.87900 D58 2.26663 -0.00005 0.00000 -0.00014 -0.00014 2.26649 D59 -3.13489 -0.00003 0.00000 -0.00007 -0.00007 -3.13496 D60 0.00965 -0.00003 0.00000 -0.00007 -0.00007 0.00958 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13698 0.00003 0.00000 0.00007 0.00007 3.13705 D64 -0.00885 0.00003 0.00000 0.00008 0.00008 -0.00877 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13659 0.00000 0.00000 0.00001 0.00001 3.13660 D67 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D68 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D71 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D72 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 D73 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D74 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D75 0.00206 0.00000 0.00000 0.00000 0.00000 0.00205 D76 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13862 D77 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D78 0.00135 0.00000 0.00000 0.00000 0.00000 0.00134 D79 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00170 D80 -3.13910 0.00000 0.00000 -0.00001 -0.00001 -3.13911 D81 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D82 0.00157 0.00000 0.00000 -0.00001 -0.00001 0.00156 Item Value Threshold Converged? Maximum Force 0.019342 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029313 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-1.485801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348524 0.682381 0.321419 2 6 0 0.443086 -0.179033 0.951008 3 6 0 1.518451 0.092563 1.987881 4 1 0 2.428135 0.427165 1.460539 5 6 0 1.895266 -1.231391 2.696487 6 1 0 2.198858 -1.991470 1.964610 7 1 0 2.723516 -1.096560 3.398807 8 1 0 1.045118 -1.642358 3.255179 9 14 0 1.132324 1.446828 3.301460 10 6 0 -0.410018 0.968023 4.288105 11 1 0 -0.688878 1.755491 4.998059 12 1 0 -1.256464 0.813283 3.609373 13 1 0 -0.272359 0.040727 4.855855 14 6 0 0.886424 3.172849 2.549035 15 1 0 0.899629 3.924509 3.347544 16 1 0 1.681212 3.433808 1.840206 17 1 0 -0.070606 3.267605 2.025266 18 6 0 2.637745 1.560439 4.452936 19 6 0 3.845380 2.122508 3.994771 20 6 0 4.969516 2.211591 4.816521 21 6 0 4.913065 1.739644 6.129534 22 6 0 3.728495 1.180846 6.610227 23 6 0 2.608907 1.093531 5.779479 24 1 0 1.696527 0.656010 6.178136 25 1 0 3.674869 0.813400 7.632195 26 1 0 5.786308 1.808748 6.773293 27 1 0 5.887990 2.650586 4.434415 28 1 0 3.914642 2.502730 2.976830 29 6 0 -1.367147 0.297490 -0.714520 30 1 0 -2.372503 0.642615 -0.436459 31 1 0 -1.139891 0.752344 -1.688833 32 1 0 -1.409021 -0.788651 -0.852038 33 1 0 -0.261020 1.748538 0.523684 34 1 0 0.314844 -1.236160 0.700410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571104 1.518315 0.000000 4 H 3.012070 2.137175 1.103437 0.000000 5 C 3.786563 2.502595 1.548214 2.135959 0.000000 6 H 4.042117 2.719385 2.192416 2.481219 1.097967 7 H 4.698125 3.468997 2.203840 2.483117 1.094272 8 H 3.994195 2.795169 2.200009 3.068614 1.097171 9 Si 3.414371 2.939915 1.925777 2.471402 2.849724 10 C 3.977432 3.630392 3.126732 4.042619 3.561601 11 H 4.810236 4.626268 4.086417 4.898394 4.571269 12 H 3.413521 3.307577 3.293755 4.282854 3.866194 13 H 4.580243 3.975926 3.381562 4.355476 3.313571 14 C 3.562274 3.739699 3.194137 3.331737 4.520711 15 H 4.607246 4.773979 4.112838 4.257762 5.291359 16 H 3.741242 3.921256 3.348464 3.121208 4.747959 17 H 3.108652 3.646536 3.550689 3.825013 4.955417 18 C 5.172834 4.483948 3.079606 3.206662 3.380932 19 C 5.758152 5.112455 3.682782 3.362307 4.091103 20 C 7.129233 6.414503 4.939770 4.572243 5.079338 21 C 7.907991 7.104870 5.602640 5.449495 5.451603 22 C 7.511301 6.683558 5.237817 5.364536 4.949442 23 C 6.221403 5.442824 4.070288 4.373781 3.926752 24 H 6.203552 5.439787 4.231716 4.779471 3.965307 25 H 8.345795 7.487831 6.085066 6.308158 5.631107 26 H 8.973937 8.148638 6.637775 6.435173 6.403358 27 H 7.725585 7.056051 5.623333 5.075247 5.833693 28 H 5.342233 4.831926 3.539584 2.969311 4.254424 29 C 1.502965 2.505593 3.958742 4.376284 4.961429 30 H 2.161586 3.244643 4.617305 5.166347 5.616147 31 H 2.161543 3.215904 4.584792 4.770230 5.690203 32 H 2.159998 2.655731 4.172742 4.642197 4.868918 33 H 1.088696 2.096163 2.837718 3.139312 4.272074 34 H 2.065064 1.093966 2.207205 2.794717 2.545993 6 7 8 9 10 6 H 0.000000 7 H 1.770043 0.000000 8 H 1.765945 1.770747 0.000000 9 Si 3.840124 3.001698 3.090764 0.000000 10 C 4.578587 3.856474 3.162032 1.892496 0.000000 11 H 5.619658 4.726123 4.194014 2.508087 1.096314 12 H 4.744590 4.419511 3.384214 2.490481 1.095944 13 H 4.312312 3.520181 2.670334 2.523172 1.095978 14 C 5.360431 4.724920 4.869296 1.898883 3.092957 15 H 6.212835 5.342315 5.569535 2.489011 3.367587 16 H 5.451337 4.903047 5.307940 2.526782 4.055311 17 H 5.728178 5.360940 5.183172 2.528031 3.244028 18 C 4.358950 2.859753 3.772134 1.898709 3.109177 19 C 4.874157 3.460658 4.750020 2.880607 4.418970 20 C 5.785816 4.242440 5.717658 4.195749 5.546627 21 C 6.215684 4.505003 5.887349 4.730513 5.685198 22 C 5.829677 4.063222 5.140753 4.214117 4.750245 23 C 4.923271 3.236855 4.037650 2.906147 3.369548 24 H 5.001529 3.442510 3.774985 3.036278 2.847297 25 H 6.493645 4.740737 5.666093 5.061722 5.281396 26 H 7.101753 5.404504 6.838578 5.817575 6.728851 27 H 6.423263 5.012732 6.578250 5.034777 6.520531 28 H 4.915927 3.814674 5.049099 2.993594 4.772572 29 C 5.013329 5.966268 5.033938 4.867897 5.137311 30 H 5.796627 6.610855 5.525344 5.186772 5.126280 31 H 5.658923 6.650447 5.912031 5.527050 6.025198 32 H 4.732555 5.936528 4.860128 5.357924 5.523132 33 H 4.702651 5.026766 4.545903 3.122255 3.847372 34 H 2.391277 3.619742 2.687962 3.825200 4.272634 11 12 13 14 15 11 H 0.000000 12 H 1.771542 0.000000 13 H 1.770347 1.766076 0.000000 14 C 3.238549 3.359142 4.058865 0.000000 15 H 3.154710 3.794340 4.328085 1.096715 0.000000 16 H 4.290235 4.315905 4.942022 1.096461 1.767407 17 H 3.392086 3.152673 4.297171 1.095089 1.766720 18 C 3.376629 4.053973 3.307653 3.048250 3.135565 19 C 4.658410 5.281232 4.693725 3.456702 3.513341 20 C 5.679648 6.494251 5.673750 4.768348 4.653596 21 C 5.715090 6.728480 5.603320 5.575651 5.349839 22 C 4.737350 5.830098 4.514922 5.342164 5.116177 23 C 3.453142 4.441733 3.203618 4.210258 4.104921 24 H 2.879514 3.917070 2.450206 4.490114 4.396634 25 H 5.183483 6.364051 4.887299 6.259468 5.978226 26 H 6.714337 7.784727 6.596204 6.611655 6.331811 27 H 6.661387 7.422910 6.703646 5.370575 5.261931 28 H 5.082925 5.476739 5.207991 3.130841 3.353981 29 C 5.934591 4.355954 5.682743 4.898679 5.898635 30 H 5.797161 4.200408 5.725510 5.092727 5.983005 31 H 6.776743 5.299838 6.640177 5.284347 6.291849 32 H 6.419884 4.742747 5.878768 5.703494 6.721624 33 H 4.494791 3.374475 4.656657 2.728981 3.749152 34 H 5.331718 3.889895 4.386680 4.814922 5.829390 16 17 18 19 20 16 H 0.000000 17 H 1.769389 0.000000 18 C 3.354225 4.017855 0.000000 19 C 3.323444 4.530469 1.408624 0.000000 20 C 4.600566 5.857397 2.448132 1.395309 0.000000 21 C 5.631465 6.634506 2.831992 2.417385 1.396397 22 C 5.658648 6.309485 2.446984 2.782265 2.412457 23 C 4.674974 5.099069 1.406610 2.402674 2.783850 24 H 5.151120 5.214358 2.163377 3.396361 3.871212 25 H 6.662457 7.175609 3.426570 3.869585 3.399863 26 H 6.620270 7.679549 3.919077 3.403796 2.158330 27 H 5.004032 6.456747 3.428244 2.155088 1.087343 28 H 2.673393 4.168058 2.167318 1.088839 2.140557 29 C 5.065136 4.243704 6.658588 7.257999 8.626093 30 H 5.422782 4.271931 7.060536 7.777400 9.163008 31 H 5.253854 4.611338 7.255678 7.683335 9.042891 32 H 5.884461 5.150092 7.073704 7.718494 9.045427 33 H 2.888880 2.144428 4.886434 5.389882 6.782431 34 H 4.997468 4.710383 5.224775 5.882019 7.106006 21 22 23 24 25 21 C 0.000000 22 C 1.395180 0.000000 23 C 2.418501 1.396869 0.000000 24 H 3.394516 2.142673 1.087561 0.000000 25 H 2.156165 1.087341 2.155761 2.460263 0.000000 26 H 1.087085 2.157649 3.405155 4.290609 2.487288 27 H 2.157248 3.399663 3.871175 4.958553 4.301040 28 H 3.393920 3.870866 3.397886 4.310310 4.958200 29 C 9.400103 8.966481 7.656023 7.551380 9.765026 30 H 9.868903 9.336361 7.978449 7.765955 10.084793 31 H 9.936795 9.631157 8.363347 8.363238 10.491291 32 H 9.752097 9.271374 7.978933 7.820155 10.019716 33 H 7.628682 7.299624 6.024026 6.082634 8.179036 34 H 7.711967 7.240225 6.040457 5.957754 7.971204 26 27 28 29 30 26 H 0.000000 27 H 2.487846 0.000000 28 H 4.289275 2.457747 0.000000 29 C 10.465331 9.202478 6.810758 0.000000 30 H 10.950187 9.797607 7.391803 1.098713 0.000000 31 H 10.986164 9.512549 7.097926 1.099010 1.760628 32 H 10.801154 9.644756 7.337220 1.095613 1.774690 33 H 8.696633 7.342876 4.901314 2.205040 2.569688 34 H 8.722860 7.753034 5.667444 2.680149 3.470461 31 32 33 34 31 H 0.000000 32 H 1.774069 0.000000 33 H 2.580706 3.106098 0.000000 34 H 3.432038 2.362641 3.044876 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2634303 0.3030208 0.2989643 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6239970790 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000314 -0.000733 Rot= 1.000000 0.000063 0.000015 0.000025 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937174102 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004898763 0.006720289 -0.005899099 2 6 0.004151697 -0.006554490 0.006617692 3 6 0.001636120 -0.001846136 -0.000376066 4 1 -0.000495457 0.001427798 0.000079371 5 6 0.000121817 0.000059867 0.000066748 6 1 -0.000021215 0.000007267 -0.000000097 7 1 0.000018996 -0.000033392 0.000011036 8 1 -0.000001217 -0.000000793 0.000017599 9 14 0.000044214 -0.000015794 0.000027572 10 6 -0.000024713 -0.000024921 -0.000051233 11 1 0.000067708 -0.000063014 0.000090208 12 1 -0.000053714 0.000122129 0.000018580 13 1 -0.000040515 -0.000070362 -0.000111850 14 6 -0.000022819 0.000006006 -0.000008493 15 1 0.000059154 0.000012975 -0.000006394 16 1 -0.000037204 -0.000028410 -0.000044431 17 1 -0.000024377 0.000039810 0.000055602 18 6 -0.000016503 -0.000043450 0.000028513 19 6 0.000013135 -0.000051111 -0.000012304 20 6 -0.000006789 0.000009266 0.000006892 21 6 -0.000004623 -0.000002536 0.000000807 22 6 -0.000002526 0.000008111 0.000000577 23 6 -0.000041826 0.000130991 0.000040631 24 1 0.000005673 -0.000023269 -0.000007808 25 1 -0.000000798 -0.000003421 0.000000302 26 1 -0.000003022 0.000003508 0.000003443 27 1 -0.000000750 -0.000000256 0.000002190 28 1 0.000003232 -0.000011623 -0.000001906 29 6 -0.000489124 0.000329221 -0.000410354 30 1 -0.000023195 -0.000054957 -0.000047320 31 1 -0.000076550 0.000010685 0.000004836 32 1 0.000058971 0.000004732 -0.000001064 33 1 -0.000220150 0.000344531 -0.000223603 34 1 0.000325134 -0.000409253 0.000129424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006720289 RMS 0.001460708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011248979 RMS 0.000866873 Search for a local minimum. Step number 93 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846742 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05857 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08519 -0.00002 0.00000 -0.00007 -0.00007 2.08513 R7 2.92570 0.00005 0.00000 0.00021 0.00021 2.92591 R8 3.63919 0.00003 0.00000 0.00011 0.00011 3.63930 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06787 0.00002 0.00000 0.00008 0.00008 2.06795 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57630 0.00002 0.00000 0.00009 0.00009 3.57639 R13 3.58837 0.00003 0.00000 0.00015 0.00015 3.58852 R14 3.58804 0.00000 0.00000 -0.00001 -0.00001 3.58803 R15 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07173 R16 2.07103 0.00001 0.00000 0.00005 0.00005 2.07109 R17 2.07110 -0.00001 0.00000 -0.00002 -0.00002 2.07107 R18 2.07249 0.00000 0.00000 0.00002 0.00002 2.07251 R19 2.07201 0.00000 0.00000 -0.00001 -0.00001 2.07200 R20 2.06942 0.00000 0.00000 -0.00001 -0.00001 2.06941 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65811 -0.00001 0.00000 -0.00003 -0.00003 2.65808 R23 2.63675 0.00000 0.00000 -0.00001 -0.00001 2.63675 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05760 R25 2.63881 0.00000 0.00000 -0.00001 -0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 -0.00001 0.00000 -0.00003 -0.00003 2.07624 R33 2.07683 -0.00002 0.00000 -0.00008 -0.00008 2.07675 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17053 0.00048 0.00000 0.00213 0.00213 2.17265 A2 2.09327 0.00014 0.00000 0.00064 0.00064 2.09391 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01620 A4 2.25190 0.00027 0.00000 0.00122 0.00122 2.25312 A5 2.03549 0.00030 0.00000 0.00131 0.00131 2.03680 A6 1.99579 -0.00057 0.00000 -0.00253 -0.00253 1.99327 A7 1.88785 -0.00004 0.00000 -0.00018 -0.00018 1.88767 A8 1.90919 0.00020 0.00000 0.00027 0.00027 1.90947 A9 2.03711 -0.00005 0.00000 0.00032 0.00032 2.03744 A10 1.85188 0.00041 0.00000 0.00004 0.00004 1.85192 A11 1.85255 -0.00036 0.00000 0.00003 0.00003 1.85257 A12 1.91556 -0.00013 0.00000 -0.00051 -0.00051 1.91505 A13 1.93285 -0.00002 0.00000 -0.00008 -0.00008 1.93277 A14 1.95261 0.00005 0.00000 0.00024 0.00024 1.95285 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87951 -0.00001 0.00000 -0.00005 -0.00005 1.87945 A17 1.86960 0.00000 0.00000 0.00000 0.00000 1.86960 A18 1.88159 -0.00002 0.00000 -0.00010 -0.00010 1.88149 A19 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91888 A20 1.97675 0.00003 0.00000 0.00011 0.00011 1.97687 A21 1.87210 0.00000 0.00000 -0.00002 -0.00002 1.87208 A22 1.90817 -0.00001 0.00000 -0.00004 -0.00004 1.90813 A23 1.92318 0.00000 0.00000 0.00002 0.00002 1.92320 A24 1.86355 -0.00002 0.00000 -0.00007 -0.00007 1.86348 A25 1.94248 0.00001 0.00000 0.00003 0.00003 1.94251 A26 1.92015 0.00003 0.00000 0.00012 0.00012 1.92027 A27 1.96251 -0.00001 0.00000 -0.00006 -0.00006 1.96244 A28 1.88181 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87378 -0.00001 0.00000 -0.00003 -0.00003 1.87375 A31 1.91019 0.00001 0.00000 0.00003 0.00003 1.91022 A32 1.95911 -0.00001 0.00000 -0.00005 -0.00005 1.95906 A33 1.96204 0.00003 0.00000 0.00013 0.00013 1.96218 A34 1.87428 0.00000 0.00000 -0.00001 -0.00001 1.87427 A35 1.87492 -0.00002 0.00000 -0.00007 -0.00007 1.87485 A36 1.87936 -0.00001 0.00000 -0.00004 -0.00004 1.87932 A37 2.10175 0.00000 0.00000 0.00002 0.00002 2.10177 A38 2.13627 0.00000 0.00000 -0.00002 -0.00002 2.13625 A39 2.04516 0.00000 0.00000 0.00000 0.00000 2.04515 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 0.00001 0.00001 2.12198 A53 2.09028 0.00000 0.00000 -0.00001 -0.00001 2.09027 A54 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94435 0.00008 0.00000 0.00035 0.00035 1.94470 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88409 -0.00001 0.00000 -0.00006 -0.00006 1.88404 A60 1.88276 -0.00001 0.00000 -0.00002 -0.00002 1.88274 D1 3.11946 -0.00032 0.00000 -0.00009 -0.00009 3.11937 D2 -0.02372 0.00032 0.00000 0.00010 0.00010 -0.02362 D3 0.01051 -0.00033 0.00000 -0.00013 -0.00013 0.01038 D4 -3.13267 0.00031 0.00000 0.00006 0.00006 -3.13261 D5 2.15338 -0.00006 0.00000 -0.00028 -0.00028 2.15310 D6 -2.05724 -0.00003 0.00000 -0.00015 -0.00015 -2.05739 D7 0.04709 -0.00005 0.00000 -0.00022 -0.00022 0.04686 D8 -1.01961 -0.00004 0.00000 -0.00018 -0.00018 -1.01979 D9 1.05296 -0.00001 0.00000 -0.00006 -0.00006 1.05291 D10 -3.12590 -0.00003 0.00000 -0.00013 -0.00013 -3.12603 D11 -1.39626 0.00115 0.00000 0.00000 0.00000 -1.39626 D12 2.87719 0.00058 0.00000 -0.00009 -0.00009 2.87709 D13 0.68979 0.00062 0.00000 0.00011 0.00011 0.68990 D14 1.74689 0.00053 0.00000 -0.00019 -0.00019 1.74670 D15 -0.26285 -0.00005 0.00000 -0.00029 -0.00028 -0.26313 D16 -2.45025 -0.00001 0.00000 -0.00008 -0.00008 -2.45033 D17 0.96708 0.00008 0.00000 -0.00018 -0.00018 0.96691 D18 3.06400 0.00009 0.00000 -0.00014 -0.00014 3.06386 D19 -1.11176 0.00009 0.00000 -0.00012 -0.00012 -1.11187 D20 -1.06559 -0.00020 0.00000 -0.00012 -0.00012 -1.06571 D21 1.03132 -0.00019 0.00000 -0.00008 -0.00008 1.03124 D22 3.13875 -0.00019 0.00000 -0.00006 -0.00006 3.13869 D23 -3.06012 0.00007 0.00000 0.00007 0.00007 -3.06006 D24 -0.96321 0.00008 0.00000 0.00011 0.00011 -0.96310 D25 1.14422 0.00008 0.00000 0.00013 0.00013 1.14435 D26 1.04724 0.00011 0.00000 -0.00014 -0.00014 1.04710 D27 -1.09311 0.00011 0.00000 -0.00016 -0.00016 -1.09327 D28 3.13845 0.00012 0.00000 -0.00013 -0.00013 3.13832 D29 -3.13106 -0.00024 0.00000 -0.00015 -0.00015 -3.13121 D30 1.01178 -0.00025 0.00000 -0.00017 -0.00017 1.01161 D31 -1.03985 -0.00024 0.00000 -0.00014 -0.00014 -1.03999 D32 -1.13695 -0.00001 0.00000 -0.00033 -0.00033 -1.13728 D33 3.00589 -0.00002 0.00000 -0.00035 -0.00035 3.00553 D34 0.95426 -0.00001 0.00000 -0.00032 -0.00032 0.95394 D35 -3.07604 -0.00010 0.00000 -0.00043 -0.00043 -3.07647 D36 -0.99136 -0.00010 0.00000 -0.00042 -0.00042 -0.99178 D37 1.09618 -0.00009 0.00000 -0.00042 -0.00042 1.09576 D38 -0.89572 -0.00007 0.00000 -0.00032 -0.00032 -0.89604 D39 1.18896 -0.00007 0.00000 -0.00031 -0.00031 1.18865 D40 -3.00669 -0.00007 0.00000 -0.00030 -0.00030 -3.00699 D41 1.14728 -0.00009 0.00000 -0.00041 -0.00041 1.14686 D42 -3.05123 -0.00009 0.00000 -0.00040 -0.00040 -3.05163 D43 -0.96369 -0.00009 0.00000 -0.00040 -0.00040 -0.96409 D44 -2.91787 0.00005 0.00000 0.00022 0.00022 -2.91765 D45 -0.83860 0.00004 0.00000 0.00019 0.00019 -0.83840 D46 1.28338 0.00004 0.00000 0.00020 0.00020 1.28358 D47 1.21904 0.00004 0.00000 0.00017 0.00017 1.21922 D48 -2.98487 0.00003 0.00000 0.00015 0.00015 -2.98472 D49 -0.86290 0.00004 0.00000 0.00016 0.00016 -0.86274 D50 -0.86125 0.00005 0.00000 0.00021 0.00021 -0.86104 D51 1.21802 0.00004 0.00000 0.00019 0.00019 1.21821 D52 -2.94319 0.00004 0.00000 0.00020 0.00020 -2.94300 D53 1.24518 -0.00005 0.00000 -0.00022 -0.00022 1.24496 D54 -1.89251 -0.00008 0.00000 -0.00034 -0.00034 -1.89285 D55 -2.94954 -0.00005 0.00000 -0.00023 -0.00023 -2.94977 D56 0.19596 -0.00008 0.00000 -0.00035 -0.00035 0.19560 D57 -0.87900 -0.00007 0.00000 -0.00031 -0.00031 -0.87931 D58 2.26649 -0.00010 0.00000 -0.00043 -0.00043 2.26606 D59 -3.13496 -0.00002 0.00000 -0.00011 -0.00011 -3.13507 D60 0.00958 -0.00003 0.00000 -0.00012 -0.00012 0.00947 D61 0.00293 0.00000 0.00000 0.00001 0.00001 0.00293 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13705 0.00003 0.00000 0.00011 0.00011 3.13716 D64 -0.00877 0.00003 0.00000 0.00013 0.00013 -0.00864 D65 -0.00076 0.00000 0.00000 -0.00001 -0.00001 -0.00076 D66 3.13660 0.00000 0.00000 0.00002 0.00002 3.13662 D67 -0.00263 0.00000 0.00000 -0.00001 -0.00001 -0.00264 D68 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D71 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D72 -3.13989 0.00000 0.00000 0.00001 0.00001 -3.13989 D73 3.13922 0.00000 0.00000 0.00001 0.00001 3.13922 D74 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00074 D75 0.00205 0.00000 0.00000 -0.00001 -0.00001 0.00205 D76 -3.13862 0.00000 0.00000 -0.00001 -0.00001 -3.13863 D77 -3.14117 0.00000 0.00000 -0.00001 -0.00001 -3.14118 D78 0.00134 0.00000 0.00000 -0.00001 -0.00001 0.00133 D79 -0.00170 0.00000 0.00000 0.00001 0.00001 -0.00170 D80 -3.13911 0.00000 0.00000 -0.00002 -0.00002 -3.13913 D81 3.13897 0.00000 0.00000 0.00001 0.00001 3.13898 D82 0.00156 0.00000 0.00000 -0.00001 -0.00001 0.00155 Item Value Threshold Converged? Maximum Force 0.011249 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029144 0.001800 NO RMS Displacement 0.008474 0.001200 NO Predicted change in Energy=-3.857905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361431 0.690266 0.308839 2 6 0 0.447022 -0.185519 0.953408 3 6 0 1.522659 0.088637 1.991554 4 1 0 2.432233 0.423260 1.464110 5 6 0 1.900393 -1.233917 2.702530 6 1 0 2.204906 -1.994855 1.971972 7 1 0 2.728253 -1.097449 3.405055 8 1 0 1.050342 -1.644739 3.261537 9 14 0 1.135141 1.444155 3.303516 10 6 0 -0.407348 0.965460 4.290076 11 1 0 -0.686764 1.753328 4.999361 12 1 0 -1.253624 0.809829 3.611292 13 1 0 -0.269421 0.038659 4.858544 14 6 0 0.888472 3.169352 2.549251 15 1 0 0.901106 3.921859 3.346984 16 1 0 1.683304 3.429967 1.840354 17 1 0 -0.068454 3.263200 2.025141 18 6 0 2.640035 1.559954 4.455450 19 6 0 3.847588 2.122008 3.997085 20 6 0 4.971292 2.212783 4.819235 21 6 0 4.914466 1.742605 6.132861 22 6 0 3.729964 1.183866 6.613754 23 6 0 2.610817 1.094852 5.782603 24 1 0 1.698476 0.657397 6.181423 25 1 0 3.676045 0.817784 7.636196 26 1 0 5.787370 1.813036 6.776936 27 1 0 5.889724 2.651716 4.436959 28 1 0 3.917134 2.500870 2.978658 29 6 0 -1.380401 0.304101 -0.728329 30 1 0 -2.386190 0.648725 -0.451270 31 1 0 -1.153173 0.758315 -1.702900 32 1 0 -1.421464 -0.782163 -0.865010 33 1 0 -0.276443 1.757763 0.508605 34 1 0 0.321844 -1.244477 0.705633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596783 1.519837 0.000000 4 H 3.034880 2.138338 1.103401 0.000000 5 C 3.814195 2.504167 1.548327 2.136064 0.000000 6 H 4.069640 2.720537 2.192437 2.481306 1.097939 7 H 4.725318 3.470764 2.204142 2.483435 1.094312 8 H 4.020420 2.796565 2.200120 3.068710 1.097201 9 Si 3.431641 2.941488 1.925836 2.471455 2.849362 10 C 3.991000 3.631536 3.126811 4.042682 3.561352 11 H 4.820471 4.627563 4.086521 4.898492 4.570826 12 H 3.422937 3.308665 3.294149 4.283149 3.866597 13 H 4.597050 3.976636 3.381372 4.355345 3.312995 14 C 3.567572 3.741224 3.194374 3.331929 4.520648 15 H 4.611672 4.775558 4.113042 4.257906 5.291117 16 H 3.745990 3.922602 3.348606 3.121337 4.747872 17 H 3.106689 3.648012 3.551144 3.825369 4.955732 18 C 5.192257 4.485563 3.079624 3.206769 3.380165 19 C 5.776581 5.113952 3.682669 3.362282 4.090193 20 C 7.148402 6.416033 4.939721 4.572316 5.078444 21 C 7.928539 7.106508 5.602712 5.449715 5.450825 22 C 7.532271 6.685240 5.237982 5.364836 4.948806 23 C 6.241797 5.444491 4.070455 4.374049 3.926158 24 H 6.223466 5.441395 4.231950 4.779776 3.964913 25 H 8.367056 7.489517 6.085286 6.308515 5.630584 26 H 8.994701 8.150277 6.637860 6.435413 6.402600 27 H 7.743746 7.057481 5.623223 5.075243 5.832765 28 H 5.358389 4.833219 3.539316 2.969049 4.253484 29 C 1.504375 2.531293 3.983962 4.399678 4.989981 30 H 2.163132 3.270501 4.643295 5.190059 5.644961 31 H 2.163003 3.241515 4.610590 4.795555 5.718485 32 H 2.160935 2.674672 4.193580 4.661419 4.895525 33 H 1.089348 2.120754 2.867384 3.167146 4.301404 34 H 2.089866 1.094739 2.207429 2.794704 2.545492 6 7 8 9 10 6 H 0.000000 7 H 1.770016 0.000000 8 H 1.765949 1.770737 0.000000 9 Si 3.839817 3.001344 3.090343 0.000000 10 C 4.578312 3.856274 3.161628 1.892543 0.000000 11 H 5.619227 4.725578 4.193380 2.508150 1.096310 12 H 4.745003 4.419908 3.384597 2.490641 1.095971 13 H 4.311585 3.519861 2.669463 2.523157 1.095965 14 C 5.360530 4.724700 4.869192 1.898965 3.093018 15 H 6.212733 5.341844 5.569254 2.489113 3.367754 16 H 5.451430 4.902827 5.307829 2.526812 4.055337 17 H 5.728711 5.361063 5.183459 2.528203 3.244131 18 C 4.358172 2.858829 3.771288 1.898702 3.109231 19 C 4.873197 3.459525 4.749106 2.880607 4.419041 20 C 5.784809 4.241316 5.716707 4.195742 5.546673 21 C 6.214767 4.504038 5.886430 4.730493 5.685201 22 C 5.828912 4.062459 5.139917 4.214087 4.750213 23 C 4.922597 3.236156 4.036857 2.906115 3.369525 24 H 5.001039 3.442113 3.774340 3.036228 2.847207 25 H 6.492967 4.740146 5.665332 5.061685 5.281328 26 H 7.100828 5.403582 6.837666 5.817556 6.728847 27 H 6.422201 5.011583 6.577291 5.034775 6.520594 28 H 4.914945 3.813549 5.048227 2.993605 4.772677 29 C 5.042941 5.994185 5.062166 4.887070 5.154476 30 H 5.825699 6.639119 5.554697 5.208732 5.147475 31 H 5.688701 6.678363 5.939342 5.547157 6.042758 32 H 4.761266 5.962635 4.886947 5.373018 5.536924 33 H 4.730822 5.056665 4.573403 3.146815 3.865799 34 H 2.390105 3.619296 2.687669 3.826119 4.273614 11 12 13 14 15 11 H 0.000000 12 H 1.771513 0.000000 13 H 1.770338 1.766068 0.000000 14 C 3.238754 3.359145 4.058915 0.000000 15 H 3.155029 3.794397 4.328301 1.096724 0.000000 16 H 4.290416 4.315888 4.942021 1.096455 1.767406 17 H 3.392345 3.152702 4.297234 1.095083 1.766677 18 C 3.376511 4.054118 3.307833 3.048234 3.135469 19 C 4.658415 5.281384 4.693849 3.456808 3.513382 20 C 5.679537 6.494381 5.673925 4.768361 4.653480 21 C 5.714780 6.728575 5.603571 5.575526 5.349516 22 C 4.736880 5.830166 4.515234 5.341948 5.115743 23 C 3.452694 4.441817 3.203935 4.210057 4.104549 24 H 2.878837 3.917104 2.450605 4.489843 4.396198 25 H 5.182880 6.364083 4.887647 6.259189 5.977701 26 H 6.713996 7.784814 6.596466 6.611514 6.331452 27 H 6.661350 7.423052 6.703795 5.370652 5.261903 28 H 5.083103 5.476914 5.208042 3.131142 3.354296 29 C 5.948767 4.370829 5.702446 4.909174 5.907760 30 H 5.815288 4.220553 5.748653 5.106868 5.995536 31 H 6.791752 5.315390 6.659690 5.297377 6.303126 32 H 6.431124 4.753934 5.895763 5.710294 6.727782 33 H 4.509465 3.388234 4.677322 2.741140 3.758501 34 H 5.332938 3.891674 4.386650 4.816833 5.831235 16 17 18 19 20 16 H 0.000000 17 H 1.769354 0.000000 18 C 3.354252 4.017880 0.000000 19 C 3.323608 4.530593 1.408612 0.000000 20 C 4.600667 5.857421 2.448118 1.395306 0.000000 21 C 5.631449 6.634385 2.831979 2.417377 1.396391 22 C 5.658545 6.309277 2.446970 2.782248 2.412439 23 C 4.674865 5.098896 1.406595 2.402650 2.783826 24 H 5.150946 5.214108 2.163360 3.396336 3.871188 25 H 6.662305 7.175324 3.426555 3.869568 3.399846 26 H 6.620247 7.679402 3.919064 3.403790 2.158327 27 H 5.004199 6.456831 3.428230 2.155086 1.087343 28 H 2.673753 4.168364 2.167307 1.088838 2.140553 29 C 5.074984 4.249596 6.679270 7.277788 8.646534 30 H 5.435773 4.282521 7.083020 7.798616 9.184609 31 H 5.266686 4.620536 7.277110 7.704356 9.064369 32 H 5.890723 5.152530 7.091444 7.735444 9.063535 33 H 2.900074 2.146970 4.911472 5.413853 6.806415 34 H 4.999159 4.713023 5.224937 5.881985 7.105753 21 22 23 24 25 21 C 0.000000 22 C 1.395168 0.000000 23 C 2.418484 1.396863 0.000000 24 H 3.394499 2.142667 1.087561 0.000000 25 H 2.156154 1.087341 2.155757 2.460258 0.000000 26 H 1.087085 2.157638 3.405140 4.290593 2.487277 27 H 2.157242 3.399645 3.871151 4.958530 4.301023 28 H 3.393911 3.870847 3.397861 4.310283 4.958182 29 C 9.421814 8.988660 7.677718 7.572911 9.787584 30 H 9.891761 9.359929 8.001892 7.789556 10.108728 31 H 9.959128 9.653645 8.385322 8.384786 10.513972 32 H 9.771830 9.291630 7.998327 7.839552 10.040664 33 H 7.653628 7.324855 6.049031 6.106715 8.204162 34 H 7.711656 7.240030 6.040487 5.957895 7.970966 26 27 28 29 30 26 H 0.000000 27 H 2.487841 0.000000 28 H 4.289268 2.457745 0.000000 29 C 10.487270 9.222051 6.828721 0.000000 30 H 10.973134 9.818223 7.411258 1.098698 0.000000 31 H 11.008687 9.533375 7.117689 1.098968 1.760374 32 H 10.821353 9.662084 7.352056 1.095599 1.774631 33 H 8.721517 7.365645 4.923358 2.204964 2.569506 34 H 8.722447 7.752703 5.667484 2.711453 3.500869 31 32 33 34 31 H 0.000000 32 H 1.774010 0.000000 33 H 2.580369 3.106303 0.000000 34 H 3.462352 2.391606 3.067607 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2627140 0.3020631 0.2980058 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5334447271 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000821 0.000252 0.000737 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936949940 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011289699 -0.011129002 0.007115578 2 6 -0.012047709 0.011422528 -0.006384961 3 6 0.000585204 -0.001413248 -0.001264541 4 1 -0.000481481 0.001489122 0.000054360 5 6 -0.000105260 -0.000057395 -0.000101812 6 1 -0.000001350 -0.000023733 -0.000010120 7 1 -0.000001088 0.000051671 -0.000054592 8 1 0.000021957 0.000023544 0.000000729 9 14 -0.000172233 0.000127803 -0.000031091 10 6 -0.000033966 -0.000040193 -0.000068873 11 1 0.000087659 -0.000056678 0.000099160 12 1 0.000005898 0.000119628 -0.000002337 13 1 -0.000043007 -0.000078025 -0.000091920 14 6 0.000001575 -0.000039385 -0.000041985 15 1 0.000063808 -0.000005595 -0.000003607 16 1 -0.000030919 -0.000021714 -0.000046257 17 1 -0.000032713 -0.000018924 0.000043128 18 6 -0.000012620 -0.000055252 0.000015706 19 6 0.000023092 -0.000052830 -0.000021468 20 6 -0.000001611 0.000013459 0.000002272 21 6 0.000004020 0.000000139 0.000002442 22 6 -0.000005724 0.000005956 0.000009053 23 6 -0.000050741 0.000119111 0.000052730 24 1 0.000005477 -0.000022202 -0.000008197 25 1 -0.000001392 -0.000003093 0.000000113 26 1 -0.000002889 0.000003427 0.000002856 27 1 -0.000001363 0.000000218 0.000002093 28 1 0.000002948 -0.000009255 -0.000003718 29 6 0.000816694 -0.000567698 0.000732908 30 1 0.000025171 0.000000840 0.000128805 31 1 0.000077450 0.000073586 0.000016019 32 1 -0.000019709 0.000001411 -0.000080404 33 1 0.000466497 -0.000578295 0.000298698 34 1 -0.000431373 0.000720074 -0.000360767 ------------------------------------------------------------------- Cartesian Forces: Max 0.012047709 RMS 0.002481188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019343190 RMS 0.001477303 Search for a local minimum. Step number 94 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846828 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01934 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05857 -0.00048 0.00000 -0.00123 -0.00123 2.05734 R4 2.87208 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08513 0.00003 0.00000 0.00007 0.00007 2.08520 R7 2.92591 -0.00009 0.00000 -0.00023 -0.00023 2.92569 R8 3.63930 -0.00004 0.00000 -0.00011 -0.00011 3.63919 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06795 -0.00003 0.00000 -0.00008 -0.00008 2.06787 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57639 -0.00004 0.00000 -0.00009 -0.00009 3.57630 R13 3.58852 -0.00006 0.00000 -0.00015 -0.00015 3.58838 R14 3.58803 0.00000 0.00000 0.00001 0.00001 3.58803 R15 2.07173 0.00000 0.00000 0.00001 0.00001 2.07173 R16 2.07109 -0.00002 0.00000 -0.00005 -0.00005 2.07103 R17 2.07107 0.00001 0.00000 0.00003 0.00003 2.07110 R18 2.07251 -0.00001 0.00000 -0.00002 -0.00002 2.07249 R19 2.07200 0.00000 0.00000 0.00001 0.00001 2.07201 R20 2.06941 0.00001 0.00000 0.00001 0.00001 2.06942 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65808 0.00001 0.00000 0.00002 0.00002 2.65810 R23 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R24 2.05760 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63880 0.00000 0.00000 0.00001 0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00001 0.00000 0.00001 0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07624 0.00001 0.00000 0.00003 0.00003 2.07627 R33 2.07675 0.00003 0.00000 0.00008 0.00008 2.07683 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17265 -0.00082 0.00000 -0.00212 -0.00212 2.17053 A2 2.09391 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01620 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25312 -0.00047 0.00000 -0.00123 -0.00123 2.25190 A5 2.03680 -0.00050 0.00000 -0.00130 -0.00130 2.03549 A6 1.99327 0.00098 0.00000 0.00253 0.00253 1.99580 A7 1.88767 0.00007 0.00000 0.00016 0.00016 1.88783 A8 1.90947 0.00005 0.00000 -0.00025 -0.00025 1.90922 A9 2.03744 -0.00026 0.00000 -0.00034 -0.00034 2.03709 A10 1.85192 0.00040 0.00000 0.00000 0.00000 1.85192 A11 1.85257 -0.00040 0.00000 -0.00009 -0.00009 1.85249 A12 1.91505 0.00020 0.00000 0.00055 0.00055 1.91560 A13 1.93277 0.00003 0.00000 0.00008 0.00008 1.93286 A14 1.95285 -0.00009 0.00000 -0.00024 -0.00024 1.95261 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87945 0.00002 0.00000 0.00006 0.00006 1.87951 A17 1.86960 0.00000 0.00000 -0.00001 -0.00001 1.86960 A18 1.88149 0.00004 0.00000 0.00010 0.00010 1.88159 A19 1.91888 0.00002 0.00000 0.00004 0.00004 1.91892 A20 1.97687 -0.00007 0.00000 -0.00017 -0.00017 1.97670 A21 1.87208 0.00001 0.00000 0.00004 0.00004 1.87212 A22 1.90813 0.00003 0.00000 0.00008 0.00008 1.90821 A23 1.92320 -0.00002 0.00000 -0.00005 -0.00005 1.92315 A24 1.86348 0.00002 0.00000 0.00006 0.00006 1.86354 A25 1.94251 -0.00001 0.00000 -0.00002 -0.00002 1.94249 A26 1.92027 -0.00004 0.00000 -0.00011 -0.00011 1.92016 A27 1.96244 0.00001 0.00000 0.00003 0.00003 1.96247 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87375 0.00001 0.00000 0.00003 0.00003 1.87379 A31 1.91022 0.00000 0.00000 -0.00001 -0.00001 1.91022 A32 1.95906 0.00001 0.00000 0.00002 0.00002 1.95908 A33 1.96218 -0.00005 0.00000 -0.00012 -0.00012 1.96205 A34 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A35 1.87485 0.00003 0.00000 0.00007 0.00007 1.87492 A36 1.87932 0.00001 0.00000 0.00004 0.00004 1.87935 A37 2.10177 0.00000 0.00000 -0.00001 -0.00001 2.10177 A38 2.13625 0.00000 0.00000 0.00000 0.00000 2.13625 A39 2.04515 0.00000 0.00000 0.00000 0.00000 2.04516 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 -0.00001 -0.00001 2.12197 A53 2.09027 0.00000 0.00000 0.00000 0.00000 2.09028 A54 2.07093 0.00000 0.00000 0.00001 0.00001 2.07093 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94470 -0.00014 0.00000 -0.00035 -0.00035 1.94435 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88404 0.00002 0.00000 0.00005 0.00005 1.88409 A60 1.88274 0.00001 0.00000 0.00003 0.00003 1.88276 D1 3.11937 -0.00029 0.00000 0.00003 0.00003 3.11939 D2 -0.02362 0.00030 0.00000 0.00002 0.00002 -0.02360 D3 0.01038 -0.00030 0.00000 -0.00001 -0.00001 0.01037 D4 -3.13261 0.00029 0.00000 -0.00001 -0.00001 -3.13262 D5 2.15310 -0.00001 0.00000 -0.00003 -0.00003 2.15307 D6 -2.05739 -0.00006 0.00000 -0.00015 -0.00015 -2.05755 D7 0.04686 -0.00003 0.00000 -0.00008 -0.00008 0.04678 D8 -1.01979 -0.00002 0.00000 -0.00005 -0.00005 -1.01984 D9 1.05291 -0.00007 0.00000 -0.00018 -0.00018 1.05273 D10 -3.12603 -0.00004 0.00000 -0.00010 -0.00010 -3.12613 D11 -1.39626 0.00115 0.00000 0.00000 0.00000 -1.39626 D12 2.87709 0.00062 0.00000 0.00005 0.00005 2.87714 D13 0.68990 0.00051 0.00000 -0.00022 -0.00022 0.68968 D14 1.74670 0.00058 0.00000 0.00001 0.00001 1.74670 D15 -0.26313 0.00004 0.00000 0.00006 0.00006 -0.26308 D16 -2.45033 -0.00007 0.00000 -0.00021 -0.00021 -2.45054 D17 0.96691 0.00016 0.00000 0.00009 0.00009 0.96700 D18 3.06386 0.00014 0.00000 0.00006 0.00006 3.06392 D19 -1.11187 0.00013 0.00000 0.00003 0.00003 -1.11184 D20 -1.06571 -0.00016 0.00000 0.00003 0.00003 -1.06568 D21 1.03124 -0.00017 0.00000 0.00000 0.00000 1.03124 D22 3.13869 -0.00018 0.00000 -0.00003 -0.00003 3.13867 D23 -3.06006 0.00000 0.00000 -0.00013 -0.00013 -3.06019 D24 -0.96310 -0.00001 0.00000 -0.00016 -0.00016 -0.96327 D25 1.14435 -0.00002 0.00000 -0.00019 -0.00019 1.14416 D26 1.04710 0.00011 0.00000 -0.00009 -0.00009 1.04701 D27 -1.09327 0.00010 0.00000 -0.00011 -0.00011 -1.09337 D28 3.13832 0.00010 0.00000 -0.00011 -0.00011 3.13821 D29 -3.13121 -0.00027 0.00000 -0.00017 -0.00017 -3.13138 D30 1.01161 -0.00028 0.00000 -0.00019 -0.00019 1.01142 D31 -1.03999 -0.00028 0.00000 -0.00019 -0.00019 -1.04018 D32 -1.13728 0.00008 0.00000 0.00005 0.00005 -1.13723 D33 3.00553 0.00007 0.00000 0.00003 0.00003 3.00557 D34 0.95394 0.00007 0.00000 0.00003 0.00003 0.95397 D35 -3.07647 -0.00006 0.00000 -0.00016 -0.00016 -3.07663 D36 -0.99178 -0.00006 0.00000 -0.00015 -0.00015 -0.99193 D37 1.09576 -0.00006 0.00000 -0.00016 -0.00016 1.09560 D38 -0.89604 -0.00011 0.00000 -0.00029 -0.00029 -0.89633 D39 1.18865 -0.00011 0.00000 -0.00028 -0.00028 1.18837 D40 -3.00699 -0.00011 0.00000 -0.00029 -0.00029 -3.00728 D41 1.14686 -0.00008 0.00000 -0.00020 -0.00020 1.14666 D42 -3.05163 -0.00007 0.00000 -0.00019 -0.00019 -3.05182 D43 -0.96409 -0.00008 0.00000 -0.00020 -0.00020 -0.96429 D44 -2.91765 0.00004 0.00000 0.00010 0.00010 -2.91756 D45 -0.83840 0.00004 0.00000 0.00011 0.00011 -0.83829 D46 1.28358 0.00003 0.00000 0.00009 0.00009 1.28366 D47 1.21922 0.00004 0.00000 0.00010 0.00010 1.21931 D48 -2.98472 0.00004 0.00000 0.00011 0.00011 -2.98461 D49 -0.86274 0.00003 0.00000 0.00009 0.00009 -0.86265 D50 -0.86104 0.00003 0.00000 0.00008 0.00008 -0.86096 D51 1.21821 0.00004 0.00000 0.00010 0.00010 1.21831 D52 -2.94300 0.00003 0.00000 0.00007 0.00007 -2.94292 D53 1.24496 -0.00008 0.00000 -0.00022 -0.00022 1.24474 D54 -1.89285 -0.00011 0.00000 -0.00028 -0.00028 -1.89314 D55 -2.94977 -0.00007 0.00000 -0.00017 -0.00017 -2.94994 D56 0.19560 -0.00009 0.00000 -0.00024 -0.00024 0.19536 D57 -0.87931 -0.00003 0.00000 -0.00007 -0.00007 -0.87938 D58 2.26606 -0.00005 0.00000 -0.00014 -0.00014 2.26592 D59 -3.13507 -0.00002 0.00000 -0.00006 -0.00006 -3.13514 D60 0.00947 -0.00003 0.00000 -0.00006 -0.00006 0.00940 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D63 3.13716 0.00003 0.00000 0.00007 0.00007 3.13723 D64 -0.00864 0.00003 0.00000 0.00008 0.00008 -0.00856 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13662 0.00000 0.00000 0.00001 0.00001 3.13663 D67 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00264 D68 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D71 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D72 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D73 3.13922 0.00000 0.00000 0.00000 0.00000 3.13923 D74 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D75 0.00205 0.00000 0.00000 0.00000 0.00000 0.00204 D76 -3.13863 0.00000 0.00000 0.00000 0.00000 -3.13863 D77 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D78 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D79 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D80 -3.13913 0.00000 0.00000 -0.00001 -0.00001 -3.13914 D81 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D82 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00154 Item Value Threshold Converged? Maximum Force 0.019343 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029294 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-1.475287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348819 0.682325 0.321605 2 6 0 0.443073 -0.179015 0.950939 3 6 0 1.518550 0.092667 1.987673 4 1 0 2.428063 0.427534 1.460202 5 6 0 1.895739 -1.231269 2.696099 6 1 0 2.199282 -1.991254 1.964104 7 1 0 2.724125 -1.096348 3.398240 8 1 0 1.045786 -1.642409 3.254960 9 14 0 1.132390 1.446804 3.301375 10 6 0 -0.409976 0.967970 4.287965 11 1 0 -0.688484 1.755128 4.998402 12 1 0 -1.256572 0.813873 3.609275 13 1 0 -0.272513 0.040313 4.855177 14 6 0 0.886603 3.172878 2.549023 15 1 0 0.900097 3.924543 3.347522 16 1 0 1.681298 3.433692 1.840035 17 1 0 -0.070513 3.267795 2.025436 18 6 0 2.637755 1.560304 4.452930 19 6 0 3.845581 2.121932 3.994724 20 6 0 4.969609 2.211100 4.816611 21 6 0 4.912851 1.739697 6.129807 22 6 0 3.728088 1.181343 6.610540 23 6 0 2.608609 1.093937 5.779654 24 1 0 1.696078 0.656749 6.178331 25 1 0 3.674228 0.814313 7.632645 26 1 0 5.786007 1.808878 6.773676 27 1 0 5.888240 2.649736 4.434470 28 1 0 3.915083 2.501726 2.976639 29 6 0 -1.367478 0.297386 -0.714280 30 1 0 -2.372934 0.641954 -0.435884 31 1 0 -1.140620 0.752724 -1.688459 32 1 0 -1.408899 -0.788719 -0.852214 33 1 0 -0.261592 1.748460 0.524106 34 1 0 0.315137 -1.236118 0.700083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571099 1.518315 0.000000 4 H 3.012042 2.137156 1.103438 0.000000 5 C 3.786569 2.502611 1.548207 2.135986 0.000000 6 H 4.042109 2.719372 2.192414 2.481288 1.097968 7 H 4.698122 3.469003 2.203830 2.483114 1.094271 8 H 3.994232 2.795228 2.200002 3.068633 1.097171 9 Si 3.414300 2.939897 1.925778 2.471356 2.849761 10 C 3.977102 3.630290 3.126773 4.042620 3.561883 11 H 4.810271 4.626369 4.086473 4.898391 4.571364 12 H 3.413224 3.307775 3.294091 4.283026 3.866984 13 H 4.579441 3.975329 3.381305 4.355331 3.313586 14 C 3.562375 3.739756 3.194084 3.331448 4.520674 15 H 4.607380 4.774062 4.112779 4.257433 5.291318 16 H 3.741260 3.921140 3.348243 3.120724 4.747703 17 H 3.108883 3.646754 3.550773 3.824847 4.955553 18 C 5.172845 4.483949 3.079621 3.206798 3.380816 19 C 5.758235 5.112343 3.682560 3.362164 4.090509 20 C 7.129370 6.414483 4.939682 4.572313 5.078893 21 C 7.908124 7.105002 5.602791 5.449877 5.451601 22 C 7.511385 6.683785 5.238146 5.365098 4.949853 23 C 6.221423 5.443018 4.070613 4.374283 3.927222 24 H 6.203508 5.440051 4.232177 4.780072 3.966159 25 H 8.345876 7.488141 6.085510 6.308849 5.631777 26 H 8.974098 8.148799 6.637951 6.435596 6.403383 27 H 7.725754 7.055966 5.623131 5.075163 5.833026 28 H 5.342312 4.831634 3.539067 2.968684 4.253434 29 C 1.502964 2.505596 3.958740 4.376237 4.961458 30 H 2.161587 3.244559 4.617249 5.166303 5.616035 31 H 2.161541 3.215998 4.584845 4.770253 5.690347 32 H 2.159998 2.655730 4.172740 4.642070 4.868984 33 H 1.088697 2.096163 2.837708 3.139326 4.272050 34 H 2.065068 1.093967 2.207206 2.794633 2.546057 6 7 8 9 10 6 H 0.000000 7 H 1.770046 0.000000 8 H 1.765944 1.770744 0.000000 9 Si 3.840156 3.001771 3.090775 0.000000 10 C 4.578817 3.856891 3.162343 1.892494 0.000000 11 H 5.619745 4.726239 4.194107 2.508096 1.096315 12 H 4.745340 4.420343 3.385220 2.490490 1.095942 13 H 4.312231 3.520583 2.670235 2.523147 1.095980 14 C 5.360365 4.724822 4.869360 1.898888 3.093001 15 H 6.212760 5.342191 5.569627 2.489032 3.367796 16 H 5.451031 4.902729 5.307795 2.526764 4.055314 17 H 5.728292 5.361001 5.183431 2.528043 3.243989 18 C 4.358908 2.859656 3.771852 1.898706 3.109138 19 C 4.873605 3.459882 4.749354 2.880614 4.418981 20 C 5.785438 4.241838 5.717051 4.195753 5.546601 21 C 6.215830 4.505012 5.887069 4.730508 5.685107 22 C 5.830265 4.063828 5.140840 4.214106 4.750101 23 C 4.923858 3.237565 4.037831 2.906132 3.369401 24 H 5.002484 3.443710 3.775593 3.036249 2.847071 25 H 6.494539 4.741678 5.666420 5.061708 5.281214 26 H 7.101942 5.404538 6.838307 5.817570 6.728752 27 H 6.422609 5.011840 6.577470 5.034785 6.520531 28 H 4.914883 3.813433 5.048187 2.993610 4.772643 29 C 5.013322 5.966283 5.034036 4.867853 5.137017 30 H 5.796454 6.610764 5.525241 5.186731 5.125839 31 H 5.659114 6.650551 5.912227 5.526913 6.024766 32 H 4.732515 5.936571 4.860365 5.357986 5.523155 33 H 4.702654 5.026737 4.545855 3.122083 3.846792 34 H 2.391230 3.619780 2.688181 3.825270 4.272784 11 12 13 14 15 11 H 0.000000 12 H 1.771541 0.000000 13 H 1.770349 1.766079 0.000000 14 C 3.238884 3.358904 4.058923 0.000000 15 H 3.155211 3.794207 4.328428 1.096714 0.000000 16 H 4.290539 4.315639 4.942011 1.096461 1.767406 17 H 3.392429 3.152303 4.297077 1.095091 1.766724 18 C 3.376294 4.053973 3.307845 3.048243 3.135444 19 C 4.658290 5.281246 4.693849 3.456890 3.513425 20 C 5.679346 6.494246 5.673945 4.768428 4.653497 21 C 5.714479 6.728448 5.603623 5.575544 5.349473 22 C 4.736489 5.830048 4.515314 5.341925 5.115659 23 C 3.452296 4.441689 3.204005 4.210021 4.104463 24 H 2.878334 3.916999 2.450732 4.489769 4.396083 25 H 5.182434 6.363984 4.887758 6.259144 5.977593 26 H 6.713682 7.784689 6.596524 6.611531 6.331405 27 H 6.661204 7.422916 6.703802 5.370750 5.261954 28 H 5.083086 5.476778 5.208016 3.131292 3.354416 29 C 5.934710 4.355708 5.681891 4.898825 5.898848 30 H 5.797240 4.199897 5.724426 5.093116 5.983501 31 H 6.776677 5.299356 6.639300 5.284225 6.291746 32 H 6.420270 4.743037 5.878178 5.703683 6.721911 33 H 4.494619 3.373678 4.655755 2.729030 3.749204 34 H 5.332012 3.890518 4.386275 4.815018 5.829539 16 17 18 19 20 16 H 0.000000 17 H 1.769389 0.000000 18 C 3.354342 4.017831 0.000000 19 C 3.323781 4.530662 1.408624 0.000000 20 C 4.600839 5.857482 2.448130 1.395309 0.000000 21 C 5.631581 6.634370 2.831989 2.417384 1.396398 22 C 5.658634 6.309186 2.446982 2.782266 2.412458 23 C 4.674928 5.098775 1.406608 2.402675 2.783851 24 H 5.150965 5.213918 2.163372 3.396360 3.871213 25 H 6.662375 7.175197 3.426568 3.869586 3.399864 26 H 6.620383 7.679391 3.919074 3.403796 2.158331 27 H 5.004402 6.456948 3.428243 2.155089 1.087343 28 H 2.673991 4.168528 2.167320 1.088840 2.140557 29 C 5.065173 4.243995 6.658597 7.258077 8.626224 30 H 5.423136 4.272502 7.060515 7.777567 9.163179 31 H 5.253673 4.611261 7.255684 7.683457 9.043102 32 H 5.884410 5.150481 7.073745 7.718437 9.045433 33 H 2.889030 2.144500 4.886437 5.390134 6.782706 34 H 4.997300 4.710681 5.224786 5.881768 7.105858 21 22 23 24 25 21 C 0.000000 22 C 1.395180 0.000000 23 C 2.418501 1.396870 0.000000 24 H 3.394519 2.142677 1.087561 0.000000 25 H 2.156164 1.087341 2.155762 2.460271 0.000000 26 H 1.087085 2.157648 3.405155 4.290612 2.487288 27 H 2.157248 3.399663 3.871177 4.958555 4.301040 28 H 3.393921 3.870868 3.397888 4.310308 4.958202 29 C 9.400231 8.966558 7.656040 7.551332 9.765100 30 H 9.868941 9.336246 7.978281 7.765624 10.084594 31 H 9.936997 9.631273 8.363364 8.363161 10.491403 32 H 9.752232 9.271595 7.979125 7.820411 10.020016 33 H 7.628815 7.299578 6.023889 6.082316 8.178914 34 H 7.712091 7.240570 6.040795 5.958284 7.971711 26 27 28 29 30 26 H 0.000000 27 H 2.487845 0.000000 28 H 4.289275 2.457748 0.000000 29 C 10.465488 9.202642 6.810834 0.000000 30 H 10.950241 9.797884 7.392106 1.098714 0.000000 31 H 10.986417 9.512822 7.098048 1.099009 1.760628 32 H 10.801314 9.644700 7.337025 1.095613 1.774689 33 H 8.696794 7.343274 4.901729 2.205040 2.569767 34 H 8.723013 7.752740 5.666904 2.680159 3.470345 31 32 33 34 31 H 0.000000 32 H 1.774071 0.000000 33 H 2.580625 3.106099 0.000000 34 H 3.432179 2.362645 3.044879 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2635201 0.3030145 0.2989622 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6243975577 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000313 -0.000733 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937175130 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004905620 0.006718778 -0.005891528 2 6 0.004163884 -0.006553944 0.006604996 3 6 0.001631196 -0.001838472 -0.000373961 4 1 -0.000493877 0.001422422 0.000079573 5 6 0.000121682 0.000059489 0.000066229 6 1 -0.000020991 0.000007362 -0.000000112 7 1 0.000018929 -0.000033346 0.000011128 8 1 -0.000001214 -0.000000907 0.000017421 9 14 0.000045210 -0.000018640 0.000027554 10 6 -0.000024380 -0.000024944 -0.000050710 11 1 0.000067083 -0.000062688 0.000089428 12 1 -0.000053437 0.000121200 0.000018531 13 1 -0.000040233 -0.000069809 -0.000111104 14 6 -0.000023034 0.000005961 -0.000008480 15 1 0.000058286 0.000012873 -0.000006282 16 1 -0.000036855 -0.000028043 -0.000043820 17 1 -0.000024099 0.000039506 0.000055001 18 6 -0.000018248 -0.000037573 0.000030167 19 6 0.000013591 -0.000052528 -0.000012810 20 6 -0.000006615 0.000008737 0.000006694 21 6 -0.000004649 -0.000002437 0.000000824 22 6 -0.000002358 0.000007648 0.000000407 23 6 -0.000040692 0.000127827 0.000039481 24 1 0.000005346 -0.000022266 -0.000007440 25 1 -0.000000801 -0.000003358 0.000000317 26 1 -0.000002938 0.000003294 0.000003348 27 1 -0.000000844 0.000000021 0.000002266 28 1 0.000002943 -0.000010823 -0.000001621 29 6 -0.000488891 0.000329197 -0.000410522 30 1 -0.000023028 -0.000054385 -0.000047617 31 1 -0.000076216 0.000010095 0.000004654 32 1 0.000058513 0.000004702 -0.000000610 33 1 -0.000220471 0.000344492 -0.000223246 34 1 0.000322829 -0.000409442 0.000131841 ------------------------------------------------------------------- Cartesian Forces: Max 0.006718778 RMS 0.001460096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011247954 RMS 0.000866704 Search for a local minimum. Step number 95 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846639 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84286 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05857 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08520 -0.00002 0.00000 -0.00007 -0.00007 2.08513 R7 2.92569 0.00005 0.00000 0.00021 0.00021 2.92590 R8 3.63919 0.00003 0.00000 0.00011 0.00011 3.63930 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06787 0.00002 0.00000 0.00008 0.00008 2.06795 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57630 0.00002 0.00000 0.00009 0.00009 3.57638 R13 3.58838 0.00003 0.00000 0.00015 0.00015 3.58853 R14 3.58803 0.00000 0.00000 -0.00001 -0.00001 3.58802 R15 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07173 R16 2.07103 0.00001 0.00000 0.00005 0.00005 2.07108 R17 2.07110 -0.00001 0.00000 -0.00002 -0.00002 2.07108 R18 2.07249 0.00000 0.00000 0.00002 0.00002 2.07251 R19 2.07201 0.00000 0.00000 -0.00001 -0.00001 2.07200 R20 2.06942 0.00000 0.00000 -0.00001 -0.00001 2.06941 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65810 -0.00001 0.00000 -0.00003 -0.00003 2.65808 R23 2.63675 0.00000 0.00000 -0.00001 -0.00001 2.63675 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63881 0.00000 0.00000 -0.00001 -0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 -0.00001 0.00000 -0.00003 -0.00003 2.07624 R33 2.07683 -0.00002 0.00000 -0.00008 -0.00008 2.07675 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17053 0.00048 0.00000 0.00213 0.00213 2.17266 A2 2.09327 0.00014 0.00000 0.00064 0.00064 2.09391 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01620 A4 2.25190 0.00027 0.00000 0.00122 0.00122 2.25311 A5 2.03549 0.00030 0.00000 0.00131 0.00131 2.03680 A6 1.99580 -0.00057 0.00000 -0.00253 -0.00253 1.99327 A7 1.88783 -0.00003 0.00000 -0.00018 -0.00018 1.88764 A8 1.90922 0.00020 0.00000 0.00027 0.00027 1.90949 A9 2.03709 -0.00005 0.00000 0.00032 0.00032 2.03741 A10 1.85192 0.00041 0.00000 0.00004 0.00004 1.85196 A11 1.85249 -0.00036 0.00000 0.00003 0.00003 1.85252 A12 1.91560 -0.00013 0.00000 -0.00051 -0.00051 1.91509 A13 1.93286 -0.00002 0.00000 -0.00008 -0.00008 1.93278 A14 1.95261 0.00005 0.00000 0.00024 0.00024 1.95285 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87951 -0.00001 0.00000 -0.00005 -0.00005 1.87946 A17 1.86960 0.00000 0.00000 0.00000 0.00000 1.86960 A18 1.88159 -0.00002 0.00000 -0.00010 -0.00010 1.88149 A19 1.91892 0.00000 0.00000 -0.00001 -0.00001 1.91891 A20 1.97670 0.00003 0.00000 0.00011 0.00011 1.97681 A21 1.87212 0.00000 0.00000 -0.00002 -0.00002 1.87210 A22 1.90821 -0.00001 0.00000 -0.00004 -0.00004 1.90817 A23 1.92315 0.00000 0.00000 0.00002 0.00002 1.92317 A24 1.86354 -0.00001 0.00000 -0.00007 -0.00007 1.86348 A25 1.94249 0.00001 0.00000 0.00003 0.00003 1.94252 A26 1.92016 0.00003 0.00000 0.00012 0.00012 1.92029 A27 1.96247 -0.00001 0.00000 -0.00006 -0.00006 1.96241 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87379 -0.00001 0.00000 -0.00003 -0.00003 1.87376 A31 1.91022 0.00001 0.00000 0.00003 0.00003 1.91024 A32 1.95908 -0.00001 0.00000 -0.00005 -0.00005 1.95903 A33 1.96205 0.00003 0.00000 0.00013 0.00013 1.96219 A34 1.87427 0.00000 0.00000 -0.00001 -0.00001 1.87427 A35 1.87492 -0.00002 0.00000 -0.00007 -0.00007 1.87486 A36 1.87935 -0.00001 0.00000 -0.00004 -0.00004 1.87932 A37 2.10177 0.00000 0.00000 0.00002 0.00002 2.10178 A38 2.13625 0.00000 0.00000 -0.00002 -0.00002 2.13624 A39 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 0.00001 0.00001 2.12198 A53 2.09028 0.00000 0.00000 -0.00001 -0.00001 2.09027 A54 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94435 0.00008 0.00000 0.00035 0.00035 1.94470 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88409 -0.00001 0.00000 -0.00006 -0.00006 1.88403 A60 1.88276 -0.00001 0.00000 -0.00002 -0.00002 1.88274 D1 3.11939 -0.00031 0.00000 -0.00009 -0.00009 3.11930 D2 -0.02360 0.00032 0.00000 0.00010 0.00010 -0.02350 D3 0.01037 -0.00032 0.00000 -0.00013 -0.00013 0.01024 D4 -3.13262 0.00031 0.00000 0.00006 0.00006 -3.13257 D5 2.15307 -0.00006 0.00000 -0.00027 -0.00027 2.15280 D6 -2.05755 -0.00003 0.00000 -0.00015 -0.00015 -2.05769 D7 0.04678 -0.00005 0.00000 -0.00022 -0.00022 0.04656 D8 -1.01984 -0.00004 0.00000 -0.00018 -0.00018 -1.02002 D9 1.05273 -0.00001 0.00000 -0.00006 -0.00006 1.05268 D10 -3.12613 -0.00003 0.00000 -0.00013 -0.00013 -3.12625 D11 -1.39626 0.00115 0.00000 0.00000 0.00000 -1.39626 D12 2.87714 0.00058 0.00000 -0.00009 -0.00009 2.87705 D13 0.68968 0.00062 0.00000 0.00011 0.00011 0.68979 D14 1.74670 0.00053 0.00000 -0.00018 -0.00018 1.74652 D15 -0.26308 -0.00004 0.00000 -0.00028 -0.00028 -0.26336 D16 -2.45054 0.00000 0.00000 -0.00007 -0.00007 -2.45061 D17 0.96700 0.00008 0.00000 -0.00018 -0.00018 0.96682 D18 3.06392 0.00009 0.00000 -0.00014 -0.00014 3.06378 D19 -1.11184 0.00009 0.00000 -0.00012 -0.00012 -1.11196 D20 -1.06568 -0.00020 0.00000 -0.00012 -0.00012 -1.06580 D21 1.03124 -0.00019 0.00000 -0.00008 -0.00008 1.03116 D22 3.13867 -0.00019 0.00000 -0.00006 -0.00006 3.13861 D23 -3.06019 0.00007 0.00000 0.00007 0.00007 -3.06012 D24 -0.96327 0.00008 0.00000 0.00011 0.00011 -0.96316 D25 1.14416 0.00008 0.00000 0.00013 0.00013 1.14429 D26 1.04701 0.00011 0.00000 -0.00014 -0.00014 1.04687 D27 -1.09337 0.00011 0.00000 -0.00016 -0.00016 -1.09353 D28 3.13821 0.00012 0.00000 -0.00013 -0.00013 3.13809 D29 -3.13138 -0.00024 0.00000 -0.00015 -0.00015 -3.13152 D30 1.01142 -0.00024 0.00000 -0.00017 -0.00017 1.01125 D31 -1.04018 -0.00024 0.00000 -0.00014 -0.00014 -1.04031 D32 -1.13723 -0.00001 0.00000 -0.00033 -0.00033 -1.13756 D33 3.00557 -0.00002 0.00000 -0.00035 -0.00035 3.00522 D34 0.95397 -0.00001 0.00000 -0.00032 -0.00032 0.95365 D35 -3.07663 -0.00010 0.00000 -0.00043 -0.00043 -3.07706 D36 -0.99193 -0.00009 0.00000 -0.00042 -0.00042 -0.99235 D37 1.09560 -0.00009 0.00000 -0.00041 -0.00041 1.09519 D38 -0.89633 -0.00007 0.00000 -0.00032 -0.00032 -0.89665 D39 1.18837 -0.00007 0.00000 -0.00031 -0.00031 1.18806 D40 -3.00728 -0.00007 0.00000 -0.00030 -0.00030 -3.00758 D41 1.14666 -0.00009 0.00000 -0.00041 -0.00041 1.14625 D42 -3.05182 -0.00009 0.00000 -0.00040 -0.00040 -3.05222 D43 -0.96429 -0.00009 0.00000 -0.00040 -0.00040 -0.96468 D44 -2.91756 0.00005 0.00000 0.00021 0.00021 -2.91734 D45 -0.83829 0.00004 0.00000 0.00019 0.00019 -0.83810 D46 1.28366 0.00004 0.00000 0.00020 0.00020 1.28386 D47 1.21931 0.00004 0.00000 0.00017 0.00017 1.21949 D48 -2.98461 0.00003 0.00000 0.00015 0.00015 -2.98446 D49 -0.86265 0.00004 0.00000 0.00016 0.00016 -0.86249 D50 -0.86096 0.00005 0.00000 0.00021 0.00021 -0.86075 D51 1.21831 0.00004 0.00000 0.00019 0.00019 1.21849 D52 -2.94292 0.00004 0.00000 0.00019 0.00019 -2.94273 D53 1.24474 -0.00005 0.00000 -0.00022 -0.00022 1.24452 D54 -1.89314 -0.00008 0.00000 -0.00034 -0.00034 -1.89347 D55 -2.94994 -0.00005 0.00000 -0.00023 -0.00023 -2.95017 D56 0.19536 -0.00008 0.00000 -0.00035 -0.00035 0.19502 D57 -0.87938 -0.00007 0.00000 -0.00031 -0.00031 -0.87969 D58 2.26592 -0.00010 0.00000 -0.00042 -0.00042 2.26550 D59 -3.13514 -0.00002 0.00000 -0.00010 -0.00010 -3.13524 D60 0.00940 -0.00002 0.00000 -0.00011 -0.00011 0.00929 D61 0.00293 0.00000 0.00000 0.00001 0.00001 0.00294 D62 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13572 D63 3.13723 0.00002 0.00000 0.00011 0.00011 3.13734 D64 -0.00856 0.00003 0.00000 0.00013 0.00013 -0.00844 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13663 0.00000 0.00000 0.00002 0.00002 3.13664 D67 -0.00264 0.00000 0.00000 -0.00001 -0.00001 -0.00264 D68 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D71 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D72 -3.13988 0.00000 0.00000 0.00001 0.00001 -3.13988 D73 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D74 -0.00073 0.00000 0.00000 0.00001 0.00001 -0.00073 D75 0.00204 0.00000 0.00000 -0.00001 -0.00001 0.00204 D76 -3.13863 0.00000 0.00000 -0.00001 -0.00001 -3.13864 D77 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D78 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D79 -0.00170 0.00000 0.00000 0.00001 0.00001 -0.00169 D80 -3.13914 0.00000 0.00000 -0.00002 -0.00002 -3.13915 D81 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D82 0.00154 0.00000 0.00000 -0.00001 -0.00001 0.00153 Item Value Threshold Converged? Maximum Force 0.011248 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029135 0.001800 NO RMS Displacement 0.008473 0.001200 NO Predicted change in Energy=-3.849770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361725 0.690210 0.309027 2 6 0 0.447014 -0.185500 0.953339 3 6 0 1.522762 0.088742 1.991347 4 1 0 2.432166 0.423628 1.463774 5 6 0 1.900868 -1.233792 2.702144 6 1 0 2.205333 -1.994637 1.971469 7 1 0 2.728863 -1.097234 3.404491 8 1 0 1.051011 -1.644786 3.261320 9 14 0 1.135206 1.444134 3.303431 10 6 0 -0.407306 0.965406 4.289932 11 1 0 -0.686375 1.752965 4.999698 12 1 0 -1.253731 0.810414 3.611189 13 1 0 -0.269574 0.038245 4.857865 14 6 0 0.888647 3.169383 2.549238 15 1 0 0.901566 3.921895 3.346960 16 1 0 1.683387 3.429856 1.840184 17 1 0 -0.068364 3.263387 2.025306 18 6 0 2.640045 1.559825 4.455444 19 6 0 3.847788 2.121438 3.997040 20 6 0 4.971385 2.212293 4.819326 21 6 0 4.914254 1.742653 6.133131 22 6 0 3.729559 1.184357 6.614064 23 6 0 2.610520 1.095257 5.782776 24 1 0 1.698028 0.658135 6.181615 25 1 0 3.675407 0.818686 7.636640 26 1 0 5.787072 1.813156 6.777314 27 1 0 5.889974 2.650868 4.437015 28 1 0 3.917573 2.499878 2.978471 29 6 0 -1.380734 0.303996 -0.728085 30 1 0 -2.386620 0.648069 -0.450691 31 1 0 -1.153902 0.758686 -1.702525 32 1 0 -1.421349 -0.782233 -0.865174 33 1 0 -0.277010 1.757686 0.509024 34 1 0 0.322137 -1.244434 0.705312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596778 1.519836 0.000000 4 H 3.034854 2.138319 1.103403 0.000000 5 C 3.814201 2.504182 1.548320 2.136090 0.000000 6 H 4.069632 2.720524 2.192434 2.481373 1.097939 7 H 4.725315 3.470770 2.204132 2.483432 1.094311 8 H 4.020456 2.796624 2.200114 3.068729 1.097201 9 Si 3.431568 2.941470 1.925837 2.471411 2.849398 10 C 3.990667 3.631432 3.126851 4.042684 3.561630 11 H 4.820503 4.627660 4.086575 4.898489 4.570919 12 H 3.422630 3.308858 3.294481 4.283320 3.867381 13 H 4.596246 3.976039 3.381116 4.355201 3.313009 14 C 3.567671 3.741279 3.194321 3.331644 4.520611 15 H 4.611803 4.775639 4.112983 4.257581 5.291078 16 H 3.746009 3.922487 3.348386 3.120859 4.747619 17 H 3.106915 3.648225 3.551226 3.825206 4.955866 18 C 5.192267 4.485564 3.079639 3.206906 3.380050 19 C 5.776665 5.113838 3.682445 3.362140 4.089599 20 C 7.148538 6.416011 4.939629 4.572383 5.077995 21 C 7.928669 7.106634 5.602858 5.450090 5.450816 22 C 7.532349 6.685462 5.238304 5.365391 4.949209 23 C 6.241813 5.444681 4.070776 4.374548 3.926623 24 H 6.223416 5.441656 4.232407 4.780374 3.965759 25 H 8.367130 7.489821 6.085724 6.309199 5.631243 26 H 8.994858 8.150431 6.638029 6.435829 6.402615 27 H 7.743915 7.057393 5.623017 5.075155 5.832095 28 H 5.358473 4.832928 3.538801 2.968427 4.252499 29 C 1.504374 2.531296 3.983960 4.399633 4.990008 30 H 2.163133 3.270416 4.643238 5.190014 5.644850 31 H 2.163001 3.241609 4.610644 4.795581 5.718627 32 H 2.160935 2.674670 4.193578 4.661296 4.895589 33 H 1.089349 2.120754 2.867374 3.167158 4.301380 34 H 2.089870 1.094739 2.207430 2.794623 2.545554 6 7 8 9 10 6 H 0.000000 7 H 1.770019 0.000000 8 H 1.765947 1.770734 0.000000 9 Si 3.839849 3.001418 3.090354 0.000000 10 C 4.578538 3.856689 3.161935 1.892541 0.000000 11 H 5.619312 4.725693 4.193469 2.508158 1.096311 12 H 4.745747 4.420735 3.385594 2.490650 1.095970 13 H 4.311503 3.520261 2.669363 2.523132 1.095967 14 C 5.360465 4.724603 4.869255 1.898969 3.093061 15 H 6.212659 5.341721 5.569345 2.489133 3.367963 16 H 5.451127 4.902512 5.307684 2.526793 4.055339 17 H 5.728823 5.361124 5.183714 2.528214 3.244092 18 C 4.358131 2.858733 3.771007 1.898699 3.109193 19 C 4.872645 3.458751 4.748441 2.880614 4.419053 20 C 5.784427 4.240711 5.716098 4.195745 5.546648 21 C 6.214903 4.504039 5.886144 4.730488 5.685112 22 C 5.829490 4.063054 5.139996 4.214076 4.750072 23 C 4.923178 3.236860 4.037034 2.906100 3.369379 24 H 5.001988 3.443306 3.774944 3.036199 2.846982 25 H 6.493848 4.741074 5.665649 5.061670 5.281148 26 H 7.101006 5.403605 6.837387 5.817551 6.728750 27 H 6.421543 5.010689 6.576509 5.034783 6.520595 28 H 4.913908 3.812314 5.047319 2.993620 4.772748 29 C 5.042934 5.994200 5.062261 4.887023 5.154175 30 H 5.825529 6.639028 5.554594 5.208686 5.147028 31 H 5.688890 6.678467 5.939534 5.547021 6.042324 32 H 4.761228 5.962678 4.887178 5.373077 5.536935 33 H 4.730824 5.056637 4.573356 3.146645 3.865223 34 H 2.390060 3.619333 2.687883 3.826186 4.273755 11 12 13 14 15 11 H 0.000000 12 H 1.771512 0.000000 13 H 1.770340 1.766072 0.000000 14 C 3.239088 3.358907 4.058972 0.000000 15 H 3.155528 3.794264 4.328642 1.096723 0.000000 16 H 4.290718 4.315622 4.942011 1.096455 1.767405 17 H 3.392686 3.152332 4.297140 1.095085 1.766682 18 C 3.376179 4.054118 3.308025 3.048228 3.135351 19 C 4.658297 5.281398 4.693973 3.456998 3.513471 20 C 5.679240 6.494377 5.674119 4.768445 4.653390 21 C 5.714177 6.728544 5.603872 5.575424 5.349160 22 C 4.736028 5.830117 4.515625 5.341714 5.115235 23 C 3.451855 4.441774 3.204321 4.209823 4.104096 24 H 2.877665 3.917034 2.451129 4.489501 4.395651 25 H 5.181841 6.364018 4.888103 6.258871 5.977078 26 H 6.713350 7.784777 6.596784 6.611395 6.331058 27 H 6.661172 7.423058 6.703950 5.370832 5.261934 28 H 5.083264 5.476952 5.208067 3.131592 3.354731 29 C 5.948878 4.370571 5.701591 4.909316 5.907968 30 H 5.815357 4.220031 5.747568 5.107247 5.996019 31 H 6.791684 5.314903 6.658812 5.297259 6.303026 32 H 6.431497 4.754203 5.895163 5.710478 6.728063 33 H 4.509296 3.387438 4.676425 2.741189 3.758553 34 H 5.333222 3.892285 4.386239 4.816926 5.831381 16 17 18 19 20 16 H 0.000000 17 H 1.769354 0.000000 18 C 3.354370 4.017857 0.000000 19 C 3.323946 4.530787 1.408612 0.000000 20 C 4.600943 5.857509 2.448116 1.395306 0.000000 21 C 5.631567 6.634255 2.831976 2.417377 1.396392 22 C 5.658534 6.308984 2.446968 2.782249 2.412440 23 C 4.674821 5.098606 1.406593 2.402651 2.783827 24 H 5.150793 5.213672 2.163355 3.396335 3.871189 25 H 6.662226 7.174918 3.426554 3.869570 3.399848 26 H 6.620363 7.679250 3.919061 3.403790 2.158327 27 H 5.004571 6.457036 3.428229 2.155087 1.087343 28 H 2.674349 4.168833 2.167309 1.088838 2.140554 29 C 5.075022 4.249880 6.679278 7.277868 8.646663 30 H 5.436120 4.283078 7.082995 7.798780 9.184776 31 H 5.266511 4.620460 7.277117 7.704482 9.064582 32 H 5.890674 5.152911 7.091483 7.735389 9.063541 33 H 2.900223 2.147040 4.911475 5.414105 6.806689 34 H 4.998992 4.713314 5.224946 5.881734 7.105602 21 22 23 24 25 21 C 0.000000 22 C 1.395168 0.000000 23 C 2.418484 1.396863 0.000000 24 H 3.394502 2.142671 1.087561 0.000000 25 H 2.156153 1.087341 2.155757 2.460265 0.000000 26 H 1.087085 2.157638 3.405139 4.290596 2.487277 27 H 2.157242 3.399645 3.871152 4.958531 4.301023 28 H 3.393912 3.870849 3.397863 4.310281 4.958184 29 C 9.421937 8.988731 7.677728 7.572856 9.787650 30 H 9.891794 9.359808 8.001718 7.789219 10.108521 31 H 9.959328 9.653757 8.385337 8.384704 10.514077 32 H 9.771959 9.291842 7.998511 7.839796 10.040952 33 H 7.653759 7.324807 6.048892 6.106396 8.204037 34 H 7.711774 7.240366 6.040819 5.958418 7.971462 26 27 28 29 30 26 H 0.000000 27 H 2.487840 0.000000 28 H 4.289268 2.457746 0.000000 29 C 10.487423 9.222217 6.828801 0.000000 30 H 10.973182 9.818497 7.411559 1.098699 0.000000 31 H 11.008937 9.533651 7.117818 1.098967 1.760374 32 H 10.821507 9.662031 7.351867 1.095599 1.774630 33 H 8.721676 7.366042 4.923773 2.204963 2.569583 34 H 8.722591 7.752407 5.666947 2.711463 3.500753 31 32 33 34 31 H 0.000000 32 H 1.774011 0.000000 33 H 2.580289 3.106304 0.000000 34 H 3.462492 2.391610 3.067610 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2628033 0.3020569 0.2980040 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5339533788 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000254 0.000737 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936950901 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011289220 -0.011128869 0.007117361 2 6 -0.012042049 0.011421533 -0.006391790 3 6 0.000580247 -0.001405892 -0.001262268 4 1 -0.000479956 0.001483939 0.000054564 5 6 -0.000105406 -0.000057783 -0.000102277 6 1 -0.000001125 -0.000023644 -0.000010148 7 1 -0.000001171 0.000051719 -0.000054500 8 1 0.000021938 0.000023436 0.000000559 9 14 -0.000171286 0.000125004 -0.000031054 10 6 -0.000033678 -0.000040151 -0.000068372 11 1 0.000087040 -0.000056356 0.000098409 12 1 0.000006207 0.000118666 -0.000002304 13 1 -0.000042731 -0.000077475 -0.000091204 14 6 0.000001320 -0.000039437 -0.000041996 15 1 0.000062940 -0.000005700 -0.000003500 16 1 -0.000030563 -0.000021372 -0.000045649 17 1 -0.000032402 -0.000019127 0.000042591 18 6 -0.000014263 -0.000049677 0.000017258 19 6 0.000023522 -0.000054162 -0.000021924 20 6 -0.000001430 0.000012960 0.000002079 21 6 0.000004002 0.000000243 0.000002458 22 6 -0.000005584 0.000005515 0.000008891 23 6 -0.000049661 0.000116063 0.000051619 24 1 0.000005167 -0.000021241 -0.000007856 25 1 -0.000001394 -0.000003036 0.000000125 26 1 -0.000002809 0.000003225 0.000002765 27 1 -0.000001452 0.000000480 0.000002163 28 1 0.000002670 -0.000008469 -0.000003462 29 6 0.000817284 -0.000567619 0.000732390 30 1 0.000025236 0.000001333 0.000128458 31 1 0.000077810 0.000073091 0.000015930 32 1 -0.000020190 0.000001374 -0.000079913 33 1 0.000466437 -0.000578335 0.000298771 34 1 -0.000433891 0.000719763 -0.000358175 ------------------------------------------------------------------- Cartesian Forces: Max 0.012042049 RMS 0.002480965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019344164 RMS 0.001477327 Search for a local minimum. Step number 96 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846864 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01934 0.00000 -0.05000 -0.05000 2.51061 R2 2.84286 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05857 -0.00048 0.00000 -0.00123 -0.00123 2.05734 R4 2.87207 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08513 0.00003 0.00000 0.00007 0.00007 2.08520 R7 2.92590 -0.00009 0.00000 -0.00023 -0.00023 2.92567 R8 3.63930 -0.00004 0.00000 -0.00011 -0.00011 3.63920 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06795 -0.00003 0.00000 -0.00008 -0.00008 2.06787 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57638 -0.00004 0.00000 -0.00009 -0.00009 3.57629 R13 3.58853 -0.00006 0.00000 -0.00015 -0.00015 3.58839 R14 3.58802 0.00000 0.00000 0.00001 0.00001 3.58803 R15 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07108 -0.00002 0.00000 -0.00006 -0.00006 2.07103 R17 2.07108 0.00001 0.00000 0.00003 0.00003 2.07111 R18 2.07251 -0.00001 0.00000 -0.00002 -0.00002 2.07249 R19 2.07200 0.00000 0.00000 0.00001 0.00001 2.07201 R20 2.06941 0.00001 0.00000 0.00001 0.00001 2.06943 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66191 R22 2.65808 0.00001 0.00000 0.00002 0.00002 2.65810 R23 2.63675 0.00000 0.00000 0.00000 0.00000 2.63675 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63880 0.00000 0.00000 0.00001 0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00001 0.00000 0.00001 0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07624 0.00001 0.00000 0.00003 0.00003 2.07627 R33 2.07675 0.00003 0.00000 0.00008 0.00008 2.07682 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17266 -0.00082 0.00000 -0.00212 -0.00212 2.17053 A2 2.09391 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01620 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25311 -0.00047 0.00000 -0.00123 -0.00123 2.25189 A5 2.03680 -0.00050 0.00000 -0.00130 -0.00130 2.03550 A6 1.99327 0.00098 0.00000 0.00253 0.00253 1.99580 A7 1.88764 0.00007 0.00000 0.00016 0.00016 1.88780 A8 1.90949 0.00005 0.00000 -0.00025 -0.00025 1.90924 A9 2.03741 -0.00026 0.00000 -0.00034 -0.00034 2.03707 A10 1.85196 0.00040 0.00000 0.00000 0.00000 1.85196 A11 1.85252 -0.00040 0.00000 -0.00008 -0.00008 1.85243 A12 1.91509 0.00020 0.00000 0.00055 0.00055 1.91564 A13 1.93278 0.00003 0.00000 0.00008 0.00008 1.93286 A14 1.95285 -0.00009 0.00000 -0.00024 -0.00024 1.95260 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87946 0.00002 0.00000 0.00006 0.00006 1.87952 A17 1.86960 0.00000 0.00000 -0.00001 -0.00001 1.86959 A18 1.88149 0.00004 0.00000 0.00010 0.00010 1.88159 A19 1.91891 0.00002 0.00000 0.00004 0.00004 1.91896 A20 1.97681 -0.00007 0.00000 -0.00017 -0.00017 1.97664 A21 1.87210 0.00001 0.00000 0.00004 0.00004 1.87213 A22 1.90817 0.00003 0.00000 0.00008 0.00008 1.90825 A23 1.92317 -0.00002 0.00000 -0.00005 -0.00005 1.92312 A24 1.86348 0.00002 0.00000 0.00006 0.00006 1.86354 A25 1.94252 -0.00001 0.00000 -0.00002 -0.00002 1.94251 A26 1.92029 -0.00004 0.00000 -0.00011 -0.00011 1.92018 A27 1.96241 0.00001 0.00000 0.00003 0.00003 1.96244 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87376 0.00001 0.00000 0.00003 0.00003 1.87379 A31 1.91024 0.00000 0.00000 -0.00001 -0.00001 1.91024 A32 1.95903 0.00001 0.00000 0.00002 0.00002 1.95905 A33 1.96219 -0.00005 0.00000 -0.00012 -0.00012 1.96206 A34 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A35 1.87486 0.00003 0.00000 0.00007 0.00007 1.87493 A36 1.87932 0.00001 0.00000 0.00004 0.00004 1.87935 A37 2.10178 0.00000 0.00000 -0.00001 -0.00001 2.10178 A38 2.13624 0.00000 0.00000 0.00000 0.00000 2.13624 A39 2.04516 0.00000 0.00000 0.00001 0.00001 2.04516 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12198 0.00000 0.00000 -0.00001 -0.00001 2.12197 A53 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A54 2.07093 0.00000 0.00000 0.00001 0.00001 2.07094 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94470 -0.00014 0.00000 -0.00035 -0.00035 1.94434 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88403 0.00002 0.00000 0.00005 0.00005 1.88408 A60 1.88274 0.00001 0.00000 0.00003 0.00003 1.88276 D1 3.11930 -0.00028 0.00000 0.00003 0.00003 3.11933 D2 -0.02350 0.00030 0.00000 0.00002 0.00002 -0.02349 D3 0.01024 -0.00030 0.00000 0.00000 0.00000 0.01024 D4 -3.13257 0.00029 0.00000 -0.00001 -0.00001 -3.13258 D5 2.15280 -0.00001 0.00000 -0.00003 -0.00003 2.15277 D6 -2.05769 -0.00006 0.00000 -0.00015 -0.00015 -2.05784 D7 0.04656 -0.00003 0.00000 -0.00008 -0.00008 0.04649 D8 -1.02002 -0.00002 0.00000 -0.00005 -0.00005 -1.02007 D9 1.05268 -0.00007 0.00000 -0.00017 -0.00017 1.05250 D10 -3.12625 -0.00004 0.00000 -0.00010 -0.00010 -3.12635 D11 -1.39626 0.00115 0.00000 0.00000 0.00000 -1.39626 D12 2.87705 0.00061 0.00000 0.00005 0.00005 2.87709 D13 0.68979 0.00051 0.00000 -0.00022 -0.00022 0.68958 D14 1.74652 0.00058 0.00000 0.00001 0.00001 1.74653 D15 -0.26336 0.00004 0.00000 0.00006 0.00006 -0.26329 D16 -2.45061 -0.00007 0.00000 -0.00020 -0.00020 -2.45081 D17 0.96682 0.00016 0.00000 0.00009 0.00009 0.96691 D18 3.06378 0.00014 0.00000 0.00006 0.00006 3.06384 D19 -1.11196 0.00013 0.00000 0.00003 0.00003 -1.11192 D20 -1.06580 -0.00016 0.00000 0.00003 0.00003 -1.06577 D21 1.03116 -0.00017 0.00000 0.00000 0.00000 1.03116 D22 3.13861 -0.00018 0.00000 -0.00003 -0.00003 3.13858 D23 -3.06012 0.00000 0.00000 -0.00013 -0.00013 -3.06025 D24 -0.96316 -0.00001 0.00000 -0.00016 -0.00016 -0.96332 D25 1.14429 -0.00002 0.00000 -0.00019 -0.00019 1.14410 D26 1.04687 0.00011 0.00000 -0.00009 -0.00009 1.04678 D27 -1.09353 0.00010 0.00000 -0.00011 -0.00011 -1.09364 D28 3.13809 0.00010 0.00000 -0.00011 -0.00011 3.13798 D29 -3.13152 -0.00027 0.00000 -0.00017 -0.00017 -3.13169 D30 1.01125 -0.00028 0.00000 -0.00018 -0.00018 1.01107 D31 -1.04031 -0.00028 0.00000 -0.00018 -0.00018 -1.04050 D32 -1.13756 0.00008 0.00000 0.00005 0.00005 -1.13751 D33 3.00522 0.00007 0.00000 0.00003 0.00003 3.00525 D34 0.95365 0.00007 0.00000 0.00003 0.00003 0.95368 D35 -3.07706 -0.00006 0.00000 -0.00016 -0.00016 -3.07722 D36 -0.99235 -0.00006 0.00000 -0.00015 -0.00015 -0.99250 D37 1.09519 -0.00006 0.00000 -0.00016 -0.00016 1.09503 D38 -0.89665 -0.00011 0.00000 -0.00029 -0.00029 -0.89694 D39 1.18806 -0.00011 0.00000 -0.00028 -0.00028 1.18778 D40 -3.00758 -0.00011 0.00000 -0.00029 -0.00029 -3.00787 D41 1.14625 -0.00008 0.00000 -0.00020 -0.00020 1.14606 D42 -3.05222 -0.00007 0.00000 -0.00019 -0.00019 -3.05241 D43 -0.96468 -0.00008 0.00000 -0.00020 -0.00020 -0.96488 D44 -2.91734 0.00004 0.00000 0.00009 0.00009 -2.91725 D45 -0.83810 0.00004 0.00000 0.00011 0.00011 -0.83799 D46 1.28386 0.00003 0.00000 0.00008 0.00008 1.28394 D47 1.21949 0.00004 0.00000 0.00010 0.00010 1.21959 D48 -2.98446 0.00004 0.00000 0.00011 0.00011 -2.98434 D49 -0.86249 0.00003 0.00000 0.00009 0.00009 -0.86241 D50 -0.86075 0.00003 0.00000 0.00008 0.00008 -0.86067 D51 1.21849 0.00004 0.00000 0.00010 0.00010 1.21859 D52 -2.94273 0.00003 0.00000 0.00007 0.00007 -2.94266 D53 1.24452 -0.00008 0.00000 -0.00022 -0.00022 1.24430 D54 -1.89347 -0.00011 0.00000 -0.00028 -0.00028 -1.89375 D55 -2.95017 -0.00007 0.00000 -0.00017 -0.00017 -2.95035 D56 0.19502 -0.00009 0.00000 -0.00023 -0.00023 0.19478 D57 -0.87969 -0.00003 0.00000 -0.00007 -0.00007 -0.87976 D58 2.26550 -0.00005 0.00000 -0.00013 -0.00013 2.26537 D59 -3.13524 -0.00002 0.00000 -0.00006 -0.00006 -3.13530 D60 0.00929 -0.00002 0.00000 -0.00006 -0.00006 0.00923 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D63 3.13734 0.00002 0.00000 0.00006 0.00006 3.13740 D64 -0.00844 0.00003 0.00000 0.00007 0.00007 -0.00837 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13664 0.00000 0.00000 0.00001 0.00001 3.13665 D67 -0.00264 0.00000 0.00000 0.00000 0.00000 -0.00265 D68 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D71 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D72 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13987 D73 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D74 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00072 D75 0.00204 0.00000 0.00000 0.00000 0.00000 0.00204 D76 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D77 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D78 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D79 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D80 -3.13915 0.00000 0.00000 -0.00001 -0.00001 -3.13916 D81 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D82 0.00153 0.00000 0.00000 -0.00001 -0.00001 0.00152 Item Value Threshold Converged? Maximum Force 0.019344 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029276 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-1.465038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349108 0.682269 0.321787 2 6 0 0.443064 -0.178995 0.950872 3 6 0 1.518652 0.092774 1.987468 4 1 0 2.427996 0.427901 1.459869 5 6 0 1.896211 -1.231142 2.695717 6 1 0 2.199706 -1.991035 1.963606 7 1 0 2.724732 -1.096131 3.397680 8 1 0 1.046451 -1.642454 3.254747 9 14 0 1.132454 1.446785 3.301292 10 6 0 -0.409937 0.967916 4.287822 11 1 0 -0.688098 1.754766 4.998738 12 1 0 -1.256679 0.814456 3.609174 13 1 0 -0.272668 0.039903 4.854500 14 6 0 0.886775 3.172910 2.549011 15 1 0 0.900552 3.924580 3.347498 16 1 0 1.681378 3.433582 1.839867 17 1 0 -0.070425 3.267982 2.025602 18 6 0 2.637763 1.560177 4.452925 19 6 0 3.845779 2.121364 3.994679 20 6 0 4.969702 2.210610 4.816700 21 6 0 4.912641 1.739740 6.130075 22 6 0 3.727685 1.181830 6.610848 23 6 0 2.608312 1.094341 5.779828 24 1 0 1.695631 0.657487 6.178525 25 1 0 3.673594 0.815208 7.633088 26 1 0 5.785713 1.808991 6.774050 27 1 0 5.888489 2.648887 4.434524 28 1 0 3.915519 2.500739 2.976453 29 6 0 -1.367806 0.297280 -0.714040 30 1 0 -2.373358 0.641302 -0.435311 31 1 0 -1.141341 0.753089 -1.688089 32 1 0 -1.408782 -0.788791 -0.852377 33 1 0 -0.262150 1.748384 0.524517 34 1 0 0.315425 -1.236076 0.699769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571094 1.518314 0.000000 4 H 3.012016 2.137137 1.103439 0.000000 5 C 3.786575 2.502626 1.548200 2.136011 0.000000 6 H 4.042101 2.719358 2.192411 2.481355 1.097968 7 H 4.698119 3.469008 2.203820 2.483111 1.094270 8 H 3.994268 2.795286 2.199996 3.068651 1.097170 9 Si 3.414229 2.939880 1.925780 2.471314 2.849796 10 C 3.976774 3.630186 3.126812 4.042623 3.562159 11 H 4.810305 4.626465 4.086528 4.898388 4.571456 12 H 3.412928 3.307967 3.294422 4.283196 3.867764 13 H 4.578642 3.974733 3.381049 4.355187 3.313599 14 C 3.562474 3.739812 3.194031 3.331166 4.520637 15 H 4.607511 4.774143 4.112720 4.257111 5.291279 16 H 3.741278 3.921026 3.348024 3.120250 4.747451 17 H 3.109109 3.646967 3.550854 3.824686 4.955687 18 C 5.172854 4.483949 3.079636 3.206936 3.380701 19 C 5.758317 5.112229 3.682336 3.362022 4.089916 20 C 7.129502 6.414459 4.939588 4.572377 5.078441 21 C 7.908252 7.105125 5.602933 5.450248 5.451587 22 C 7.511464 6.684004 5.238465 5.365649 4.950251 23 C 6.221442 5.443206 4.070932 4.374780 3.927683 24 H 6.203462 5.440310 4.232632 4.780667 3.967001 25 H 8.345952 7.488442 6.085943 6.309528 5.632429 26 H 8.974254 8.148950 6.638116 6.436008 6.403392 27 H 7.725918 7.055877 5.622924 5.075073 5.832354 28 H 5.342389 4.831345 3.538553 2.968064 4.252452 29 C 1.502964 2.505598 3.958738 4.376192 4.961485 30 H 2.161588 3.244476 4.617194 5.166260 5.615924 31 H 2.161539 3.216090 4.584899 4.770278 5.690488 32 H 2.159997 2.655728 4.172738 4.641949 4.869048 33 H 1.088697 2.096163 2.837698 3.139339 4.272027 34 H 2.065072 1.093967 2.207207 2.794553 2.546119 6 7 8 9 10 6 H 0.000000 7 H 1.770049 0.000000 8 H 1.765942 1.770741 0.000000 9 Si 3.840188 3.001844 3.090786 0.000000 10 C 4.579041 3.857304 3.162648 1.892492 0.000000 11 H 5.619828 4.726353 4.194194 2.508104 1.096315 12 H 4.746081 4.421167 3.386213 2.490499 1.095940 13 H 4.312147 3.520981 2.670133 2.523121 1.095982 14 C 5.360300 4.724726 4.869423 1.898892 3.093044 15 H 6.212686 5.342069 5.569718 2.489053 3.368004 16 H 5.450730 4.902416 5.307651 2.526746 4.055316 17 H 5.728403 5.361062 5.183685 2.528055 3.243950 18 C 4.358866 2.859560 3.771571 1.898703 3.109101 19 C 4.873053 3.459109 4.748691 2.880621 4.418992 20 C 5.785054 4.241231 5.716440 4.195756 5.546577 21 C 6.215961 4.505008 5.886779 4.730503 5.685019 22 C 5.830837 4.064416 5.140916 4.214095 4.749961 23 C 4.924434 3.238264 4.038005 2.906117 3.369257 24 H 5.003429 3.444899 3.776194 3.036220 2.846847 25 H 6.495412 4.742598 5.666732 5.061693 5.281036 26 H 7.102114 5.404555 6.838024 5.817565 6.728656 27 H 6.421950 5.010945 6.576687 5.034793 6.520533 28 H 4.913849 3.812202 5.047280 2.993625 4.772714 29 C 5.013314 5.966298 5.034131 4.867807 5.136720 30 H 5.796284 6.610674 5.525138 5.186686 5.125396 31 H 5.659301 6.650653 5.912418 5.526778 6.024335 32 H 4.732477 5.936614 4.860594 5.358044 5.523166 33 H 4.702656 5.026709 4.545809 3.121916 3.846224 34 H 2.391185 3.619816 2.688392 3.825336 4.272921 11 12 13 14 15 11 H 0.000000 12 H 1.771540 0.000000 13 H 1.770351 1.766083 0.000000 14 C 3.239216 3.358667 4.058980 0.000000 15 H 3.155708 3.794073 4.328767 1.096713 0.000000 16 H 4.290840 4.315373 4.942001 1.096462 1.767405 17 H 3.392769 3.151934 4.296983 1.095093 1.766728 18 C 3.375964 4.053973 3.308037 3.048238 3.135327 19 C 4.658173 5.281260 4.693973 3.457082 3.513517 20 C 5.679052 6.494243 5.674138 4.768514 4.653411 21 C 5.713880 6.728417 5.603924 5.575446 5.349124 22 C 4.735641 5.830000 4.515704 5.341694 5.115156 23 C 3.451461 4.441647 3.204390 4.209788 4.104013 24 H 2.877165 3.916929 2.451255 4.489429 4.395539 25 H 5.181402 6.363919 4.888213 6.258830 5.976975 26 H 6.713040 7.784653 6.596842 6.611416 6.331017 27 H 6.661028 7.422922 6.703957 5.370931 5.261990 28 H 5.083247 5.476816 5.208041 3.131742 3.354851 29 C 5.934821 4.355457 5.681040 4.898967 5.899054 30 H 5.797309 4.199382 5.723345 5.093494 5.983982 31 H 6.776610 5.298874 6.638426 5.284108 6.291647 32 H 6.420640 4.743309 5.877579 5.703866 6.722190 33 H 4.494455 3.372895 4.654866 2.729080 3.749257 34 H 5.332291 3.891122 4.385860 4.815110 5.829684 16 17 18 19 20 16 H 0.000000 17 H 1.769388 0.000000 18 C 3.354459 4.017808 0.000000 19 C 3.324119 4.530856 1.408625 0.000000 20 C 4.601117 5.857572 2.448129 1.395308 0.000000 21 C 5.631701 6.634243 2.831986 2.417384 1.396399 22 C 5.658624 6.308895 2.446980 2.782267 2.412460 23 C 4.674885 5.098486 1.406606 2.402677 2.783852 24 H 5.150812 5.213483 2.163367 3.396359 3.871215 25 H 6.662298 7.174795 3.426566 3.869587 3.399865 26 H 6.620501 7.679243 3.919071 3.403795 2.158331 27 H 5.004776 6.457155 3.428243 2.155089 1.087343 28 H 2.674586 4.168996 2.167322 1.088841 2.140558 29 C 5.065210 4.244278 6.658605 7.258154 8.626350 30 H 5.423481 4.273059 7.060490 7.777729 9.163344 31 H 5.253500 4.611187 7.255692 7.683580 9.043312 32 H 5.884361 5.150860 7.073783 7.718379 9.045435 33 H 2.889176 2.144572 4.886442 5.390383 6.782976 34 H 4.997135 4.710971 5.224793 5.881517 7.105706 21 22 23 24 25 21 C 0.000000 22 C 1.395179 0.000000 23 C 2.418500 1.396870 0.000000 24 H 3.394521 2.142682 1.087561 0.000000 25 H 2.156164 1.087341 2.155763 2.460278 0.000000 26 H 1.087085 2.157647 3.405155 4.290616 2.487287 27 H 2.157249 3.399664 3.871178 4.958556 4.301041 28 H 3.393922 3.870870 3.397890 4.310307 4.958204 29 C 9.400352 8.966630 7.656052 7.551281 9.765168 30 H 9.868974 9.336126 7.978109 7.765291 10.084390 31 H 9.937196 9.631386 8.363380 8.363083 10.491510 32 H 9.752358 9.271805 7.979309 7.820657 10.020303 33 H 7.628947 7.299535 6.023755 6.082004 8.178795 34 H 7.712205 7.240901 6.041123 5.958801 7.972200 26 27 28 29 30 26 H 0.000000 27 H 2.487845 0.000000 28 H 4.289276 2.457749 0.000000 29 C 10.465639 9.202803 6.810909 0.000000 30 H 10.950289 9.798153 7.392402 1.098715 0.000000 31 H 10.986665 9.513094 7.098173 1.099008 1.760629 32 H 10.801464 9.644642 7.336833 1.095612 1.774687 33 H 8.696953 7.343666 4.902137 2.205040 2.569844 34 H 8.723152 7.752443 5.666370 2.680168 3.470231 31 32 33 34 31 H 0.000000 32 H 1.774072 0.000000 33 H 2.580545 3.106100 0.000000 34 H 3.432318 2.362649 3.044882 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636083 0.3030085 0.2989604 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6249204905 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000311 -0.000734 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937176132 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004912225 0.006717313 -0.005884280 2 6 0.004175563 -0.006553363 0.006592868 3 6 0.001626455 -0.001831255 -0.000371978 4 1 -0.000492370 0.001417325 0.000079799 5 6 0.000121544 0.000059132 0.000065739 6 1 -0.000020768 0.000007456 -0.000000126 7 1 0.000018862 -0.000033300 0.000011219 8 1 -0.000001211 -0.000001020 0.000017244 9 14 0.000046135 -0.000021272 0.000027528 10 6 -0.000024044 -0.000024947 -0.000050175 11 1 0.000066463 -0.000062364 0.000088655 12 1 -0.000053163 0.000120268 0.000018483 13 1 -0.000039949 -0.000069258 -0.000110359 14 6 -0.000023232 0.000005923 -0.000008455 15 1 0.000057432 0.000012772 -0.000006171 16 1 -0.000036507 -0.000027679 -0.000043213 17 1 -0.000023822 0.000039208 0.000054404 18 6 -0.000019822 -0.000032161 0.000031647 19 6 0.000013996 -0.000053800 -0.000013262 20 6 -0.000006457 0.000008255 0.000006513 21 6 -0.000004676 -0.000002337 0.000000842 22 6 -0.000002202 0.000007220 0.000000251 23 6 -0.000039620 0.000124837 0.000038394 24 1 0.000005042 -0.000021331 -0.000007096 25 1 -0.000000801 -0.000003302 0.000000330 26 1 -0.000002861 0.000003098 0.000003259 27 1 -0.000000931 0.000000275 0.000002334 28 1 0.000002668 -0.000010062 -0.000001351 29 6 -0.000488671 0.000329173 -0.000410681 30 1 -0.000022865 -0.000053824 -0.000047908 31 1 -0.000075887 0.000009516 0.000004476 32 1 0.000058063 0.000004671 -0.000000164 33 1 -0.000220806 0.000344451 -0.000222878 34 1 0.000320666 -0.000409618 0.000134112 ------------------------------------------------------------------- Cartesian Forces: Max 0.006717313 RMS 0.001459516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011246979 RMS 0.000866544 Search for a local minimum. Step number 97 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846544 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05857 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08520 -0.00002 0.00000 -0.00007 -0.00007 2.08513 R7 2.92567 0.00005 0.00000 0.00021 0.00021 2.92589 R8 3.63920 0.00002 0.00000 0.00011 0.00011 3.63931 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07480 R10 2.06787 0.00002 0.00000 0.00008 0.00008 2.06795 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57629 0.00002 0.00000 0.00009 0.00009 3.57638 R13 3.58839 0.00003 0.00000 0.00015 0.00015 3.58854 R14 3.58803 0.00000 0.00000 -0.00001 -0.00001 3.58802 R15 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 R16 2.07103 0.00001 0.00000 0.00005 0.00005 2.07108 R17 2.07111 -0.00001 0.00000 -0.00002 -0.00002 2.07108 R18 2.07249 0.00000 0.00000 0.00002 0.00002 2.07250 R19 2.07201 0.00000 0.00000 -0.00001 -0.00001 2.07200 R20 2.06943 0.00000 0.00000 -0.00001 -0.00001 2.06941 R21 2.66191 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65810 -0.00001 0.00000 -0.00003 -0.00003 2.65807 R23 2.63675 0.00000 0.00000 -0.00001 -0.00001 2.63674 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63881 0.00000 0.00000 -0.00001 -0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 -0.00001 0.00000 -0.00003 -0.00003 2.07624 R33 2.07682 -0.00002 0.00000 -0.00008 -0.00008 2.07674 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17053 0.00048 0.00000 0.00213 0.00213 2.17266 A2 2.09327 0.00014 0.00000 0.00064 0.00064 2.09391 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01620 A4 2.25189 0.00027 0.00000 0.00122 0.00122 2.25311 A5 2.03550 0.00030 0.00000 0.00131 0.00131 2.03681 A6 1.99580 -0.00057 0.00000 -0.00253 -0.00253 1.99327 A7 1.88780 -0.00003 0.00000 -0.00018 -0.00018 1.88762 A8 1.90924 0.00020 0.00000 0.00027 0.00027 1.90952 A9 2.03707 -0.00005 0.00000 0.00032 0.00032 2.03739 A10 1.85196 0.00041 0.00000 0.00004 0.00004 1.85200 A11 1.85243 -0.00036 0.00000 0.00003 0.00003 1.85247 A12 1.91564 -0.00013 0.00000 -0.00051 -0.00051 1.91513 A13 1.93286 -0.00002 0.00000 -0.00008 -0.00008 1.93278 A14 1.95260 0.00005 0.00000 0.00024 0.00024 1.95284 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87952 -0.00001 0.00000 -0.00005 -0.00005 1.87946 A17 1.86959 0.00000 0.00000 0.00000 0.00000 1.86960 A18 1.88159 -0.00002 0.00000 -0.00010 -0.00010 1.88148 A19 1.91896 0.00000 0.00000 -0.00001 -0.00001 1.91895 A20 1.97664 0.00003 0.00000 0.00011 0.00011 1.97676 A21 1.87213 0.00000 0.00000 -0.00002 -0.00002 1.87211 A22 1.90825 -0.00001 0.00000 -0.00004 -0.00004 1.90821 A23 1.92312 0.00000 0.00000 0.00002 0.00002 1.92314 A24 1.86354 -0.00001 0.00000 -0.00007 -0.00007 1.86347 A25 1.94251 0.00001 0.00000 0.00003 0.00003 1.94254 A26 1.92018 0.00003 0.00000 0.00012 0.00012 1.92030 A27 1.96244 -0.00001 0.00000 -0.00006 -0.00006 1.96238 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87379 -0.00001 0.00000 -0.00003 -0.00003 1.87376 A31 1.91024 0.00001 0.00000 0.00003 0.00003 1.91027 A32 1.95905 -0.00001 0.00000 -0.00005 -0.00005 1.95900 A33 1.96206 0.00003 0.00000 0.00013 0.00013 1.96219 A34 1.87427 0.00000 0.00000 -0.00001 -0.00001 1.87427 A35 1.87493 -0.00002 0.00000 -0.00007 -0.00007 1.87486 A36 1.87935 -0.00001 0.00000 -0.00004 -0.00004 1.87931 A37 2.10178 0.00000 0.00000 0.00002 0.00002 2.10180 A38 2.13624 0.00000 0.00000 -0.00002 -0.00002 2.13622 A39 2.04516 0.00000 0.00000 0.00000 0.00000 2.04516 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 0.00001 0.00001 2.12197 A53 2.09027 0.00000 0.00000 -0.00001 -0.00001 2.09026 A54 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94434 0.00008 0.00000 0.00035 0.00035 1.94470 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88408 -0.00001 0.00000 -0.00006 -0.00006 1.88403 A60 1.88276 -0.00001 0.00000 -0.00002 -0.00002 1.88274 D1 3.11933 -0.00031 0.00000 -0.00009 -0.00009 3.11925 D2 -0.02349 0.00031 0.00000 0.00009 0.00009 -0.02339 D3 0.01024 -0.00032 0.00000 -0.00012 -0.00012 0.01011 D4 -3.13258 0.00031 0.00000 0.00005 0.00005 -3.13253 D5 2.15277 -0.00006 0.00000 -0.00027 -0.00027 2.15250 D6 -2.05784 -0.00003 0.00000 -0.00014 -0.00014 -2.05799 D7 0.04649 -0.00005 0.00000 -0.00022 -0.00022 0.04627 D8 -1.02007 -0.00004 0.00000 -0.00018 -0.00018 -1.02025 D9 1.05250 -0.00001 0.00000 -0.00005 -0.00005 1.05245 D10 -3.12635 -0.00003 0.00000 -0.00013 -0.00013 -3.12648 D11 -1.39626 0.00115 0.00000 0.00000 0.00000 -1.39626 D12 2.87709 0.00057 0.00000 -0.00009 -0.00009 2.87700 D13 0.68958 0.00061 0.00000 0.00012 0.00012 0.68969 D14 1.74653 0.00053 0.00000 -0.00018 -0.00018 1.74636 D15 -0.26329 -0.00004 0.00000 -0.00027 -0.00027 -0.26356 D16 -2.45081 0.00000 0.00000 -0.00006 -0.00006 -2.45087 D17 0.96691 0.00008 0.00000 -0.00017 -0.00017 0.96674 D18 3.06384 0.00009 0.00000 -0.00014 -0.00014 3.06371 D19 -1.11192 0.00009 0.00000 -0.00011 -0.00011 -1.11204 D20 -1.06577 -0.00020 0.00000 -0.00012 -0.00012 -1.06588 D21 1.03116 -0.00019 0.00000 -0.00008 -0.00008 1.03108 D22 3.13858 -0.00019 0.00000 -0.00006 -0.00006 3.13852 D23 -3.06025 0.00007 0.00000 0.00007 0.00007 -3.06018 D24 -0.96332 0.00008 0.00000 0.00010 0.00010 -0.96322 D25 1.14410 0.00008 0.00000 0.00013 0.00013 1.14422 D26 1.04678 0.00011 0.00000 -0.00014 -0.00014 1.04665 D27 -1.09364 0.00011 0.00000 -0.00016 -0.00016 -1.09380 D28 3.13798 0.00012 0.00000 -0.00013 -0.00013 3.13785 D29 -3.13169 -0.00024 0.00000 -0.00014 -0.00014 -3.13184 D30 1.01107 -0.00024 0.00000 -0.00016 -0.00016 1.01090 D31 -1.04050 -0.00024 0.00000 -0.00014 -0.00014 -1.04064 D32 -1.13751 -0.00001 0.00000 -0.00032 -0.00032 -1.13784 D33 3.00525 -0.00002 0.00000 -0.00035 -0.00035 3.00490 D34 0.95368 -0.00001 0.00000 -0.00032 -0.00032 0.95337 D35 -3.07722 -0.00010 0.00000 -0.00042 -0.00042 -3.07764 D36 -0.99250 -0.00009 0.00000 -0.00042 -0.00042 -0.99292 D37 1.09503 -0.00009 0.00000 -0.00041 -0.00041 1.09462 D38 -0.89694 -0.00007 0.00000 -0.00031 -0.00031 -0.89725 D39 1.18778 -0.00007 0.00000 -0.00031 -0.00031 1.18748 D40 -3.00787 -0.00007 0.00000 -0.00030 -0.00030 -3.00817 D41 1.14606 -0.00009 0.00000 -0.00041 -0.00041 1.14565 D42 -3.05241 -0.00009 0.00000 -0.00040 -0.00040 -3.05281 D43 -0.96488 -0.00009 0.00000 -0.00039 -0.00039 -0.96527 D44 -2.91725 0.00005 0.00000 0.00021 0.00021 -2.91704 D45 -0.83799 0.00004 0.00000 0.00019 0.00019 -0.83780 D46 1.28394 0.00004 0.00000 0.00019 0.00019 1.28414 D47 1.21959 0.00004 0.00000 0.00017 0.00017 1.21976 D48 -2.98434 0.00003 0.00000 0.00015 0.00015 -2.98419 D49 -0.86241 0.00003 0.00000 0.00016 0.00016 -0.86225 D50 -0.86067 0.00005 0.00000 0.00021 0.00021 -0.86046 D51 1.21859 0.00004 0.00000 0.00018 0.00018 1.21877 D52 -2.94266 0.00004 0.00000 0.00019 0.00019 -2.94247 D53 1.24430 -0.00005 0.00000 -0.00022 -0.00022 1.24408 D54 -1.89375 -0.00007 0.00000 -0.00033 -0.00033 -1.89409 D55 -2.95035 -0.00005 0.00000 -0.00023 -0.00023 -2.95058 D56 0.19478 -0.00008 0.00000 -0.00034 -0.00034 0.19444 D57 -0.87976 -0.00007 0.00000 -0.00031 -0.00031 -0.88007 D58 2.26537 -0.00009 0.00000 -0.00042 -0.00042 2.26495 D59 -3.13530 -0.00002 0.00000 -0.00010 -0.00010 -3.13540 D60 0.00923 -0.00002 0.00000 -0.00010 -0.00010 0.00913 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D63 3.13740 0.00002 0.00000 0.00010 0.00010 3.13750 D64 -0.00837 0.00003 0.00000 0.00012 0.00012 -0.00825 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13665 0.00000 0.00000 0.00002 0.00002 3.13667 D67 -0.00265 0.00000 0.00000 -0.00001 -0.00001 -0.00265 D68 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14138 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D71 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D72 -3.13987 0.00000 0.00000 0.00001 0.00001 -3.13987 D73 3.13924 0.00000 0.00000 0.00001 0.00001 3.13925 D74 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00072 D75 0.00204 0.00000 0.00000 -0.00001 -0.00001 0.00203 D76 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D77 -3.14119 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D78 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 D79 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D80 -3.13916 0.00000 0.00000 -0.00002 -0.00002 -3.13917 D81 3.13899 0.00000 0.00000 0.00001 0.00001 3.13899 D82 0.00152 0.00000 0.00000 -0.00001 -0.00001 0.00151 Item Value Threshold Converged? Maximum Force 0.011247 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029127 0.001800 NO RMS Displacement 0.008472 0.001200 NO Predicted change in Energy=-3.841815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362013 0.690154 0.309211 2 6 0 0.447009 -0.185479 0.953272 3 6 0 1.522867 0.088852 1.991142 4 1 0 2.432103 0.423995 1.463442 5 6 0 1.901342 -1.233664 2.701765 6 1 0 2.205760 -1.994417 1.970974 7 1 0 2.729471 -1.097016 3.403935 8 1 0 1.051677 -1.644828 3.261107 9 14 0 1.135270 1.444116 3.303346 10 6 0 -0.407267 0.965352 4.289787 11 1 0 -0.685994 1.752604 5.000029 12 1 0 -1.253836 0.810991 3.611082 13 1 0 -0.269727 0.037835 4.857188 14 6 0 0.888816 3.169416 2.549224 15 1 0 0.902012 3.921934 3.346934 16 1 0 1.683465 3.429750 1.840016 17 1 0 -0.068279 3.263572 2.025467 18 6 0 2.640051 1.559703 4.455441 19 6 0 3.847985 2.120876 3.996997 20 6 0 4.971479 2.211803 4.819415 21 6 0 4.914045 1.742691 6.133396 22 6 0 3.729158 1.184838 6.614368 23 6 0 2.610223 1.095660 5.782947 24 1 0 1.697580 0.658871 6.181805 25 1 0 3.674775 0.819570 7.637077 26 1 0 5.786781 1.813259 6.777684 27 1 0 5.890224 2.650022 4.437070 28 1 0 3.918006 2.498901 2.978289 29 6 0 -1.381064 0.303889 -0.727840 30 1 0 -2.387043 0.647424 -0.450116 31 1 0 -1.154622 0.759042 -1.702154 32 1 0 -1.421239 -0.782306 -0.865326 33 1 0 -0.277563 1.757610 0.509432 34 1 0 0.322424 -1.244392 0.705004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596773 1.519836 0.000000 4 H 3.034827 2.138301 1.103404 0.000000 5 C 3.814206 2.504197 1.548313 2.136114 0.000000 6 H 4.069624 2.720511 2.192432 2.481438 1.097939 7 H 4.725311 3.470775 2.204123 2.483428 1.094309 8 H 4.020491 2.796681 2.200108 3.068746 1.097201 9 Si 3.431496 2.941451 1.925838 2.471371 2.849434 10 C 3.990334 3.631326 3.126889 4.042687 3.561904 11 H 4.820532 4.627753 4.086629 4.898488 4.571008 12 H 3.422324 3.309045 3.294810 4.283489 3.868155 13 H 4.595447 3.975442 3.380860 4.355057 3.313020 14 C 3.567768 3.741333 3.194269 3.331365 4.520574 15 H 4.611932 4.775718 4.112925 4.257264 5.291038 16 H 3.746029 3.922374 3.348169 3.120390 4.747369 17 H 3.107136 3.648435 3.551306 3.825047 4.955998 18 C 5.192276 4.485563 3.079654 3.207044 3.379936 19 C 5.776748 5.113724 3.682221 3.361998 4.089007 20 C 7.148670 6.415983 4.939531 4.572443 5.077541 21 C 7.928793 7.106753 5.602994 5.450456 5.450795 22 C 7.532423 6.685677 5.238618 5.365936 4.949598 23 C 6.241827 5.444866 4.071092 4.375041 3.927078 24 H 6.223364 5.441912 4.232860 4.780967 3.966596 25 H 8.367199 7.490116 6.086151 6.309872 5.631886 26 H 8.995009 8.150576 6.638187 6.436233 6.402616 27 H 7.744080 7.057301 5.622807 5.075062 5.831422 28 H 5.358555 4.832640 3.538289 2.967812 4.251522 29 C 1.504374 2.531298 3.983958 4.399589 4.990035 30 H 2.163134 3.270333 4.643182 5.189971 5.644740 31 H 2.162999 3.241702 4.610698 4.795608 5.718767 32 H 2.160934 2.674669 4.193577 4.661177 4.895652 33 H 1.089350 2.120754 2.867363 3.167169 4.301357 34 H 2.089874 1.094740 2.207432 2.794546 2.545615 6 7 8 9 10 6 H 0.000000 7 H 1.770023 0.000000 8 H 1.765945 1.770732 0.000000 9 Si 3.839880 3.001491 3.090364 0.000000 10 C 4.578759 3.857099 3.162236 1.892539 0.000000 11 H 5.619393 4.725806 4.193553 2.508167 1.096311 12 H 4.746481 4.421554 3.386580 2.490658 1.095968 13 H 4.311417 3.520656 2.669258 2.523107 1.095969 14 C 5.360400 4.724509 4.869317 1.898973 3.093104 15 H 6.212586 5.341602 5.569434 2.489154 3.368168 16 H 5.450829 4.902202 5.307542 2.526775 4.055342 17 H 5.728933 5.361185 5.183965 2.528225 3.244052 18 C 4.358090 2.858638 3.770727 1.898696 3.109155 19 C 4.872095 3.457980 4.747778 2.880621 4.419065 20 C 5.784038 4.240102 5.715485 4.195748 5.546625 21 C 6.215026 4.504027 5.885849 4.730483 5.685026 22 C 5.830052 4.063632 5.140066 4.214065 4.749933 23 C 4.923749 3.237552 4.037204 2.906085 3.369237 24 H 5.002927 3.444488 3.775539 3.036170 2.846761 25 H 6.494709 4.741981 5.665952 5.061656 5.280973 26 H 7.101167 5.403613 6.837097 5.817546 6.728656 27 H 6.420881 5.009792 6.575725 5.034791 6.520598 28 H 4.912879 3.811090 5.046416 2.993635 4.772818 29 C 5.042927 5.994213 5.062353 4.886975 5.153872 30 H 5.825362 6.638938 5.554492 5.208636 5.146578 31 H 5.689075 6.678568 5.939722 5.546888 6.041891 32 H 4.761190 5.962720 4.887403 5.373130 5.536934 33 H 4.730826 5.056609 4.573312 3.146480 3.864658 34 H 2.390016 3.619368 2.688089 3.826249 4.273884 11 12 13 14 15 11 H 0.000000 12 H 1.771511 0.000000 13 H 1.770342 1.766075 0.000000 14 C 3.239418 3.358671 4.059029 0.000000 15 H 3.156022 3.794129 4.328979 1.096722 0.000000 16 H 4.291018 4.315357 4.942001 1.096456 1.767404 17 H 3.393024 3.151963 4.297046 1.095087 1.766686 18 C 3.375850 4.054118 3.308216 3.048223 3.135236 19 C 4.658182 5.281412 4.694097 3.457191 3.513566 20 C 5.678951 6.494374 5.674311 4.768535 4.653311 21 C 5.713586 6.728514 5.604172 5.575331 5.348821 22 C 4.735189 5.830070 4.516014 5.341488 5.114740 23 C 3.451026 4.441733 3.204705 4.209593 4.103653 24 H 2.876503 3.916965 2.451651 4.489163 4.395111 25 H 5.180819 6.363955 4.888557 6.258562 5.976470 26 H 6.712716 7.784742 6.597100 6.611286 6.330681 27 H 6.661000 7.423064 6.704104 5.371016 5.261978 28 H 5.083425 5.476990 5.208091 3.132041 3.355167 29 C 5.948982 4.370308 5.700737 4.909455 5.908170 30 H 5.815416 4.219507 5.746486 5.107615 5.996489 31 H 6.791614 5.314416 6.657938 5.297146 6.302929 32 H 6.431854 4.754456 5.894555 5.710658 6.728336 33 H 4.509135 3.386655 4.675540 2.741238 3.758605 34 H 5.333491 3.892877 4.385817 4.817016 5.831521 16 17 18 19 20 16 H 0.000000 17 H 1.769353 0.000000 18 C 3.354487 4.017834 0.000000 19 C 3.324284 4.530983 1.408613 0.000000 20 C 4.601222 5.857603 2.448114 1.395305 0.000000 21 C 5.631690 6.634132 2.831973 2.417377 1.396393 22 C 5.658527 6.308698 2.446966 2.782250 2.412442 23 C 4.674780 5.098320 1.406591 2.402653 2.783828 24 H 5.150641 5.213240 2.163350 3.396334 3.871191 25 H 6.662152 7.174521 3.426552 3.869571 3.399849 26 H 6.620485 7.679108 3.919058 3.403789 2.158327 27 H 5.004946 6.457246 3.428229 2.155087 1.087343 28 H 2.674943 4.169299 2.167311 1.088839 2.140554 29 C 5.075060 4.250157 6.679284 7.277945 8.646789 30 H 5.436458 4.283621 7.082967 7.798939 9.184937 31 H 5.266345 4.620387 7.277127 7.704608 9.064793 32 H 5.890627 5.153282 7.091519 7.735333 9.063543 33 H 2.900368 2.147111 4.911479 5.414353 6.806958 34 H 4.998829 4.713598 5.224952 5.881482 7.105447 21 22 23 24 25 21 C 0.000000 22 C 1.395167 0.000000 23 C 2.418483 1.396864 0.000000 24 H 3.394504 2.142676 1.087561 0.000000 25 H 2.156153 1.087342 2.155758 2.460272 0.000000 26 H 1.087085 2.157637 3.405139 4.290600 2.487276 27 H 2.157243 3.399646 3.871154 4.958532 4.301024 28 H 3.393913 3.870851 3.397865 4.310280 4.958186 29 C 9.422055 8.988796 7.677736 7.572797 9.787710 30 H 9.891822 9.359683 8.001541 7.788880 10.108311 31 H 9.959525 9.653867 8.385351 8.384623 10.514179 32 H 9.772080 9.292043 7.998686 7.840031 10.041226 33 H 7.653888 7.324761 6.048756 6.106082 8.203915 34 H 7.711880 7.240689 6.041140 5.958928 7.971941 26 27 28 29 30 26 H 0.000000 27 H 2.487840 0.000000 28 H 4.289269 2.457747 0.000000 29 C 10.487569 9.222378 6.828881 0.000000 30 H 10.973225 9.818764 7.411854 1.098700 0.000000 31 H 11.009183 9.533925 7.117950 1.098966 1.760375 32 H 10.821651 9.661975 7.351683 1.095598 1.774628 33 H 8.721832 7.366433 4.924182 2.204963 2.569660 34 H 8.722722 7.752108 5.666417 2.711472 3.500640 31 32 33 34 31 H 0.000000 32 H 1.774012 0.000000 33 H 2.580210 3.106305 0.000000 34 H 3.462631 2.391614 3.067613 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2628911 0.3020510 0.2980025 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5345763525 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000255 0.000737 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936951840 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011288899 -0.011128678 0.007118953 2 6 -0.012036796 0.011420553 -0.006398185 3 6 0.000575470 -0.001398966 -0.001260118 4 1 -0.000478503 0.001479021 0.000054790 5 6 -0.000105556 -0.000058150 -0.000102714 6 1 -0.000000903 -0.000023556 -0.000010176 7 1 -0.000001254 0.000051767 -0.000054408 8 1 0.000021919 0.000023330 0.000000392 9 14 -0.000170406 0.000122412 -0.000031025 10 6 -0.000033388 -0.000040091 -0.000067860 11 1 0.000086425 -0.000056036 0.000097666 12 1 0.000006514 0.000117705 -0.000002273 13 1 -0.000042453 -0.000076929 -0.000090489 14 6 0.000001083 -0.000039482 -0.000041996 15 1 0.000062085 -0.000005804 -0.000003393 16 1 -0.000030208 -0.000021033 -0.000045045 17 1 -0.000032094 -0.000019327 0.000042057 18 6 -0.000015743 -0.000044543 0.000018646 19 6 0.000023904 -0.000055354 -0.000022330 20 6 -0.000001264 0.000012506 0.000001902 21 6 0.000003984 0.000000346 0.000002475 22 6 -0.000005455 0.000005108 0.000008741 23 6 -0.000048639 0.000113181 0.000050568 24 1 0.000004879 -0.000020345 -0.000007539 25 1 -0.000001394 -0.000002986 0.000000135 26 1 -0.000002734 0.000003039 0.000002680 27 1 -0.000001532 0.000000720 0.000002225 28 1 0.000002405 -0.000007721 -0.000003219 29 6 0.000817860 -0.000567538 0.000731883 30 1 0.000025301 0.000001819 0.000128118 31 1 0.000078163 0.000072606 0.000015842 32 1 -0.000020663 0.000001338 -0.000079431 33 1 0.000466361 -0.000578375 0.000298859 34 1 -0.000436268 0.000719465 -0.000355729 ------------------------------------------------------------------- Cartesian Forces: Max 0.012036796 RMS 0.002480757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019345089 RMS 0.001477350 Search for a local minimum. Step number 98 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846896 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05857 -0.00048 0.00000 -0.00123 -0.00123 2.05734 R4 2.87207 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08513 0.00003 0.00000 0.00007 0.00007 2.08520 R7 2.92589 -0.00009 0.00000 -0.00023 -0.00023 2.92566 R8 3.63931 -0.00004 0.00000 -0.00011 -0.00011 3.63920 R9 2.07480 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06795 -0.00003 0.00000 -0.00008 -0.00008 2.06787 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57638 -0.00004 0.00000 -0.00009 -0.00009 3.57629 R13 3.58854 -0.00006 0.00000 -0.00015 -0.00015 3.58839 R14 3.58802 0.00000 0.00000 0.00001 0.00001 3.58802 R15 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07108 -0.00002 0.00000 -0.00006 -0.00006 2.07102 R17 2.07108 0.00001 0.00000 0.00003 0.00003 2.07111 R18 2.07250 -0.00001 0.00000 -0.00002 -0.00002 2.07249 R19 2.07200 0.00000 0.00000 0.00001 0.00001 2.07201 R20 2.06941 0.00001 0.00000 0.00001 0.00001 2.06943 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65807 0.00001 0.00000 0.00002 0.00002 2.65810 R23 2.63674 0.00000 0.00000 0.00000 0.00000 2.63675 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63880 0.00000 0.00000 0.00001 0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00001 0.00000 0.00001 0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07624 0.00001 0.00000 0.00003 0.00003 2.07627 R33 2.07674 0.00003 0.00000 0.00008 0.00008 2.07682 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17266 -0.00082 0.00000 -0.00212 -0.00212 2.17054 A2 2.09391 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01620 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25311 -0.00047 0.00000 -0.00123 -0.00123 2.25188 A5 2.03681 -0.00050 0.00000 -0.00130 -0.00130 2.03550 A6 1.99327 0.00098 0.00000 0.00253 0.00253 1.99580 A7 1.88762 0.00007 0.00000 0.00016 0.00016 1.88778 A8 1.90952 0.00004 0.00000 -0.00025 -0.00025 1.90926 A9 2.03739 -0.00026 0.00000 -0.00034 -0.00034 2.03705 A10 1.85200 0.00040 0.00000 0.00000 0.00000 1.85200 A11 1.85247 -0.00040 0.00000 -0.00008 -0.00008 1.85238 A12 1.91513 0.00020 0.00000 0.00055 0.00055 1.91568 A13 1.93278 0.00003 0.00000 0.00008 0.00008 1.93286 A14 1.95284 -0.00009 0.00000 -0.00024 -0.00024 1.95260 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87946 0.00002 0.00000 0.00006 0.00006 1.87952 A17 1.86960 0.00000 0.00000 -0.00001 -0.00001 1.86959 A18 1.88148 0.00004 0.00000 0.00010 0.00010 1.88158 A19 1.91895 0.00002 0.00000 0.00004 0.00004 1.91899 A20 1.97676 -0.00007 0.00000 -0.00017 -0.00017 1.97659 A21 1.87211 0.00001 0.00000 0.00004 0.00004 1.87215 A22 1.90821 0.00003 0.00000 0.00008 0.00008 1.90829 A23 1.92314 -0.00002 0.00000 -0.00005 -0.00005 1.92309 A24 1.86347 0.00002 0.00000 0.00006 0.00006 1.86353 A25 1.94254 -0.00001 0.00000 -0.00002 -0.00002 1.94252 A26 1.92030 -0.00004 0.00000 -0.00011 -0.00011 1.92019 A27 1.96238 0.00001 0.00000 0.00003 0.00003 1.96241 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87376 0.00001 0.00000 0.00003 0.00003 1.87380 A31 1.91027 0.00000 0.00000 -0.00001 -0.00001 1.91026 A32 1.95900 0.00001 0.00000 0.00002 0.00002 1.95902 A33 1.96219 -0.00005 0.00000 -0.00012 -0.00012 1.96207 A34 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A35 1.87486 0.00003 0.00000 0.00007 0.00007 1.87493 A36 1.87931 0.00001 0.00000 0.00004 0.00004 1.87935 A37 2.10180 0.00000 0.00000 -0.00001 -0.00001 2.10179 A38 2.13622 0.00000 0.00000 0.00000 0.00000 2.13623 A39 2.04516 0.00000 0.00000 0.00001 0.00001 2.04517 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 -0.00001 -0.00001 2.12197 A53 2.09026 0.00000 0.00000 0.00000 0.00000 2.09027 A54 2.07094 0.00000 0.00000 0.00001 0.00001 2.07095 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94470 -0.00014 0.00000 -0.00035 -0.00035 1.94434 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88403 0.00002 0.00000 0.00005 0.00005 1.88408 A60 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 D1 3.11925 -0.00028 0.00000 0.00003 0.00003 3.11928 D2 -0.02339 0.00030 0.00000 0.00002 0.00002 -0.02338 D3 0.01011 -0.00029 0.00000 0.00000 0.00000 0.01011 D4 -3.13253 0.00029 0.00000 -0.00002 -0.00002 -3.13254 D5 2.15250 -0.00001 0.00000 -0.00002 -0.00002 2.15248 D6 -2.05799 -0.00006 0.00000 -0.00015 -0.00015 -2.05814 D7 0.04627 -0.00003 0.00000 -0.00007 -0.00007 0.04620 D8 -1.02025 -0.00002 0.00000 -0.00005 -0.00005 -1.02030 D9 1.05245 -0.00007 0.00000 -0.00017 -0.00017 1.05227 D10 -3.12648 -0.00004 0.00000 -0.00010 -0.00010 -3.12657 D11 -1.39626 0.00115 0.00000 0.00000 0.00000 -1.39626 D12 2.87700 0.00061 0.00000 0.00005 0.00005 2.87705 D13 0.68969 0.00051 0.00000 -0.00021 -0.00021 0.68948 D14 1.74636 0.00058 0.00000 0.00002 0.00002 1.74637 D15 -0.26356 0.00004 0.00000 0.00006 0.00006 -0.26350 D16 -2.45087 -0.00006 0.00000 -0.00020 -0.00020 -2.45107 D17 0.96674 0.00016 0.00000 0.00009 0.00009 0.96683 D18 3.06371 0.00014 0.00000 0.00006 0.00006 3.06377 D19 -1.11204 0.00013 0.00000 0.00003 0.00003 -1.11201 D20 -1.06588 -0.00016 0.00000 0.00003 0.00003 -1.06585 D21 1.03108 -0.00017 0.00000 0.00000 0.00000 1.03109 D22 3.13852 -0.00018 0.00000 -0.00003 -0.00003 3.13850 D23 -3.06018 0.00000 0.00000 -0.00013 -0.00013 -3.06032 D24 -0.96322 -0.00001 0.00000 -0.00016 -0.00016 -0.96338 D25 1.14422 -0.00002 0.00000 -0.00019 -0.00019 1.14403 D26 1.04665 0.00011 0.00000 -0.00009 -0.00009 1.04656 D27 -1.09380 0.00010 0.00000 -0.00010 -0.00010 -1.09390 D28 3.13785 0.00010 0.00000 -0.00011 -0.00011 3.13774 D29 -3.13184 -0.00027 0.00000 -0.00017 -0.00017 -3.13201 D30 1.01090 -0.00028 0.00000 -0.00018 -0.00018 1.01072 D31 -1.04064 -0.00028 0.00000 -0.00018 -0.00018 -1.04082 D32 -1.13784 0.00008 0.00000 0.00005 0.00005 -1.13779 D33 3.00490 0.00007 0.00000 0.00003 0.00003 3.00494 D34 0.95337 0.00007 0.00000 0.00003 0.00003 0.95340 D35 -3.07764 -0.00006 0.00000 -0.00016 -0.00016 -3.07780 D36 -0.99292 -0.00006 0.00000 -0.00015 -0.00015 -0.99306 D37 1.09462 -0.00006 0.00000 -0.00016 -0.00016 1.09446 D38 -0.89725 -0.00011 0.00000 -0.00029 -0.00029 -0.89754 D39 1.18748 -0.00011 0.00000 -0.00028 -0.00028 1.18720 D40 -3.00817 -0.00011 0.00000 -0.00029 -0.00029 -3.00846 D41 1.14565 -0.00008 0.00000 -0.00020 -0.00020 1.14546 D42 -3.05281 -0.00007 0.00000 -0.00019 -0.00019 -3.05299 D43 -0.96527 -0.00008 0.00000 -0.00020 -0.00020 -0.96547 D44 -2.91704 0.00004 0.00000 0.00009 0.00009 -2.91695 D45 -0.83780 0.00004 0.00000 0.00011 0.00011 -0.83769 D46 1.28414 0.00003 0.00000 0.00008 0.00008 1.28422 D47 1.21976 0.00004 0.00000 0.00010 0.00010 1.21985 D48 -2.98419 0.00004 0.00000 0.00011 0.00011 -2.98408 D49 -0.86225 0.00003 0.00000 0.00009 0.00009 -0.86217 D50 -0.86046 0.00003 0.00000 0.00008 0.00008 -0.86038 D51 1.21877 0.00004 0.00000 0.00010 0.00010 1.21887 D52 -2.94247 0.00003 0.00000 0.00007 0.00007 -2.94240 D53 1.24408 -0.00008 0.00000 -0.00022 -0.00022 1.24386 D54 -1.89409 -0.00011 0.00000 -0.00028 -0.00028 -1.89436 D55 -2.95058 -0.00007 0.00000 -0.00017 -0.00017 -2.95075 D56 0.19444 -0.00009 0.00000 -0.00023 -0.00023 0.19421 D57 -0.88007 -0.00003 0.00000 -0.00007 -0.00007 -0.88014 D58 2.26495 -0.00005 0.00000 -0.00013 -0.00013 2.26482 D59 -3.13540 -0.00002 0.00000 -0.00006 -0.00006 -3.13545 D60 0.00913 -0.00002 0.00000 -0.00006 -0.00006 0.00907 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D63 3.13750 0.00002 0.00000 0.00006 0.00006 3.13756 D64 -0.00825 0.00003 0.00000 0.00007 0.00007 -0.00818 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13667 0.00000 0.00000 0.00001 0.00001 3.13668 D67 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D68 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D71 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D72 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D73 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D74 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00071 D75 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D76 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D77 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14120 D78 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D79 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D80 -3.13917 0.00000 0.00000 -0.00001 -0.00001 -3.13918 D81 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D82 0.00151 0.00000 0.00000 -0.00001 -0.00001 0.00150 Item Value Threshold Converged? Maximum Force 0.019345 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029259 0.001800 NO RMS Displacement 0.008464 0.001200 NO Predicted change in Energy=-1.455043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349390 0.682214 0.321967 2 6 0 0.443059 -0.178974 0.950807 3 6 0 1.518756 0.092884 1.987266 4 1 0 2.427934 0.428267 1.459539 5 6 0 1.896683 -1.231012 2.695341 6 1 0 2.200131 -1.990814 1.963115 7 1 0 2.725337 -1.095911 3.397128 8 1 0 1.047114 -1.642493 3.254537 9 14 0 1.132516 1.446770 3.301208 10 6 0 -0.409899 0.967863 4.287678 11 1 0 -0.687720 1.754405 4.999068 12 1 0 -1.256785 0.815033 3.609070 13 1 0 -0.272822 0.039496 4.853826 14 6 0 0.886941 3.172944 2.548997 15 1 0 0.900993 3.924620 3.347473 16 1 0 1.681453 3.433479 1.839700 17 1 0 -0.070342 3.268166 2.025762 18 6 0 2.637768 1.560058 4.452922 19 6 0 3.845974 2.120804 3.994636 20 6 0 4.969795 2.210119 4.816787 21 6 0 4.912434 1.739774 6.130338 22 6 0 3.727287 1.182307 6.611151 23 6 0 2.608016 1.094743 5.779999 24 1 0 1.695184 0.658222 6.178716 25 1 0 3.672966 0.816086 7.633522 26 1 0 5.785424 1.809088 6.774417 27 1 0 5.888737 2.648041 4.434577 28 1 0 3.915948 2.499767 2.976271 29 6 0 -1.368130 0.297173 -0.713799 30 1 0 -2.373775 0.640659 -0.434741 31 1 0 -1.142055 0.753439 -1.687722 32 1 0 -1.408671 -0.788865 -0.852528 33 1 0 -0.262695 1.748310 0.524915 34 1 0 0.315707 -1.236034 0.699468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571089 1.518314 0.000000 4 H 3.011990 2.137120 1.103441 0.000000 5 C 3.786580 2.502640 1.548193 2.136035 0.000000 6 H 4.042092 2.719345 2.192408 2.481419 1.097969 7 H 4.698116 3.469013 2.203811 2.483107 1.094269 8 H 3.994303 2.795343 2.199990 3.068669 1.097170 9 Si 3.414158 2.939861 1.925781 2.471274 2.849832 10 C 3.976446 3.630080 3.126850 4.042626 3.562430 11 H 4.810336 4.626557 4.086581 4.898388 4.571544 12 H 3.412631 3.308153 3.294750 4.283366 3.868535 13 H 4.577849 3.974138 3.380794 4.355044 3.313608 14 C 3.562571 3.739866 3.193979 3.330890 4.520600 15 H 4.607639 4.774222 4.112663 4.256797 5.291239 16 H 3.741296 3.920915 3.347809 3.119784 4.747202 17 H 3.109330 3.647175 3.550934 3.824528 4.955818 18 C 5.172864 4.483949 3.079651 3.207074 3.380587 19 C 5.758396 5.112114 3.682111 3.361880 4.089325 20 C 7.129631 6.414430 4.939489 4.572436 5.077986 21 C 7.908376 7.105241 5.603066 5.450611 5.451562 22 C 7.511540 6.684216 5.238776 5.366191 4.950635 23 C 6.221459 5.443390 4.071245 4.375271 3.928135 24 H 6.203416 5.440565 4.233083 4.781258 3.967834 25 H 8.346024 7.488734 6.086367 6.310196 5.633065 26 H 8.974403 8.149092 6.638271 6.436407 6.403388 27 H 7.726077 7.055784 5.622713 5.074978 5.831680 28 H 5.342465 4.831058 3.538043 2.967452 4.251478 29 C 1.502963 2.505600 3.958736 4.376150 4.961511 30 H 2.161589 3.244394 4.617139 5.166219 5.615815 31 H 2.161537 3.216181 4.584952 4.770305 5.690626 32 H 2.159997 2.655727 4.172737 4.641831 4.869110 33 H 1.088698 2.096162 2.837688 3.139350 4.272005 34 H 2.065076 1.093967 2.207209 2.794478 2.546178 6 7 8 9 10 6 H 0.000000 7 H 1.770052 0.000000 8 H 1.765940 1.770739 0.000000 9 Si 3.840218 3.001916 3.090795 0.000000 10 C 4.579260 3.857713 3.162946 1.892490 0.000000 11 H 5.619908 4.726465 4.194277 2.508112 1.096316 12 H 4.746811 4.421982 3.387194 2.490508 1.095939 13 H 4.312060 3.521374 2.670027 2.523097 1.095984 14 C 5.360235 4.724632 4.869484 1.898896 3.093086 15 H 6.212614 5.341950 5.569806 2.489073 3.368209 16 H 5.450433 4.902107 5.307508 2.526728 4.055318 17 H 5.728512 5.361123 5.183934 2.528066 3.243910 18 C 4.358826 2.859465 3.771292 1.898700 3.109063 19 C 4.872503 3.458338 4.748028 2.880628 4.419005 20 C 5.784663 4.240621 5.715827 4.195758 5.546554 21 C 6.216078 4.504991 5.886481 4.730497 5.684934 22 C 5.831393 4.064989 5.140981 4.214083 4.749823 23 C 4.925001 3.238951 4.038173 2.906102 3.369115 24 H 5.004364 3.446075 3.776786 3.036191 2.846626 25 H 6.496265 4.743498 5.667030 5.061679 5.280862 26 H 7.102268 5.404557 6.837730 5.817560 6.728563 27 H 6.421286 5.010048 6.575902 5.034800 6.520536 28 H 4.912823 3.810981 5.046381 2.993640 4.772784 29 C 5.013306 5.966311 5.034222 4.867760 5.136419 30 H 5.796118 6.610585 5.525038 5.186638 5.124950 31 H 5.659483 6.650753 5.912603 5.526645 6.023905 32 H 4.732439 5.936654 4.860817 5.358098 5.523165 33 H 4.702657 5.026682 4.545765 3.121754 3.845666 34 H 2.391140 3.619851 2.688595 3.825397 4.273045 11 12 13 14 15 11 H 0.000000 12 H 1.771539 0.000000 13 H 1.770353 1.766086 0.000000 14 C 3.239545 3.358431 4.059037 0.000000 15 H 3.156201 3.793938 4.329103 1.096713 0.000000 16 H 4.291139 4.315110 4.941990 1.096463 1.767404 17 H 3.393107 3.151566 4.296889 1.095095 1.766732 18 C 3.375636 4.053973 3.308227 3.048234 3.135213 19 C 4.658059 5.281274 4.694096 3.457275 3.513614 20 C 5.678766 6.494240 5.674329 4.768606 4.653337 21 C 5.713293 6.728388 5.604222 5.575355 5.348789 22 C 4.734807 5.829954 4.516091 5.341470 5.114666 23 C 3.450636 4.441606 3.204774 4.209560 4.103573 24 H 2.876008 3.916861 2.451776 4.489092 4.395001 25 H 5.180384 6.363856 4.888665 6.258523 5.976373 26 H 6.712411 7.784618 6.597157 6.611310 6.330647 27 H 6.660858 7.422929 6.704110 5.371118 5.262038 28 H 5.083408 5.476854 5.208065 3.132190 3.355287 29 C 5.934924 4.355200 5.680188 4.899106 5.899256 30 H 5.797369 4.198866 5.722267 5.093862 5.984451 31 H 6.776541 5.298392 6.637555 5.283996 6.291552 32 H 6.420994 4.743565 5.876972 5.704045 6.722462 33 H 4.494299 3.372126 4.653989 2.729130 3.749310 34 H 5.332556 3.891708 4.385434 4.815200 5.829823 16 17 18 19 20 16 H 0.000000 17 H 1.769388 0.000000 18 C 3.354576 4.017786 0.000000 19 C 3.324457 4.531052 1.408625 0.000000 20 C 4.601397 5.857667 2.448127 1.395308 0.000000 21 C 5.631825 6.634123 2.831983 2.417384 1.396400 22 C 5.658618 6.308612 2.446978 2.782268 2.412461 23 C 4.674844 5.098202 1.406604 2.402678 2.783853 24 H 5.150660 5.213053 2.163362 3.396358 3.871216 25 H 6.662226 7.174401 3.426565 3.869589 3.399866 26 H 6.620624 7.679104 3.919068 3.403795 2.158331 27 H 5.005152 6.457366 3.428242 2.155089 1.087343 28 H 2.675179 4.169462 2.167325 1.088842 2.140558 29 C 5.065247 4.244556 6.658612 7.258228 8.626473 30 H 5.423818 4.273602 7.060461 7.777885 9.163502 31 H 5.253334 4.611116 7.255702 7.683705 9.043521 32 H 5.884313 5.151231 7.073818 7.718320 9.045433 33 H 2.889319 2.144646 4.886447 5.390629 6.783243 34 H 4.996973 4.711254 5.224798 5.881265 7.105549 21 22 23 24 25 21 C 0.000000 22 C 1.395179 0.000000 23 C 2.418500 1.396871 0.000000 24 H 3.394524 2.142687 1.087561 0.000000 25 H 2.156164 1.087341 2.155764 2.460285 0.000000 26 H 1.087085 2.157647 3.405154 4.290619 2.487286 27 H 2.157249 3.399665 3.871179 4.958557 4.301041 28 H 3.393923 3.870872 3.397892 4.310306 4.958207 29 C 9.400468 8.966696 7.656061 7.551226 9.765229 30 H 9.869000 9.336003 7.977934 7.764957 10.084182 31 H 9.937392 9.631496 8.363396 8.363005 10.491614 32 H 9.752476 9.272005 7.979484 7.820893 10.020576 33 H 7.629076 7.299492 6.023624 6.081698 8.178678 34 H 7.712307 7.241219 6.041440 5.959306 7.972672 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289277 2.457751 0.000000 29 C 10.465783 9.202960 6.810985 0.000000 30 H 10.950330 9.798416 7.392692 1.098716 0.000000 31 H 10.986909 9.513364 7.098302 1.099007 1.760629 32 H 10.801604 9.644582 7.336645 1.095612 1.774686 33 H 8.697110 7.344051 4.902539 2.205039 2.569920 34 H 8.723278 7.752144 5.665843 2.680178 3.470118 31 32 33 34 31 H 0.000000 32 H 1.774073 0.000000 33 H 2.580466 3.106101 0.000000 34 H 3.432456 2.362653 3.044885 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636950 0.3030029 0.2989587 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6255547164 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000310 -0.000734 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937177110 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004918591 0.006715893 -0.005877337 2 6 0.004186759 -0.006552755 0.006581279 3 6 0.001621891 -0.001824452 -0.000370114 4 1 -0.000490933 0.001412485 0.000080045 5 6 0.000121399 0.000058796 0.000065275 6 1 -0.000020548 0.000007547 -0.000000141 7 1 0.000018795 -0.000033254 0.000011310 8 1 -0.000001209 -0.000001130 0.000017069 9 14 0.000046998 -0.000023705 0.000027496 10 6 -0.000023706 -0.000024931 -0.000049630 11 1 0.000065848 -0.000062042 0.000087888 12 1 -0.000052892 0.000119335 0.000018435 13 1 -0.000039663 -0.000068710 -0.000109616 14 6 -0.000023413 0.000005892 -0.000008420 15 1 0.000056591 0.000012672 -0.000006059 16 1 -0.000036161 -0.000027319 -0.000042609 17 1 -0.000023548 0.000038915 0.000053810 18 6 -0.000021238 -0.000027177 0.000032968 19 6 0.000014355 -0.000054936 -0.000013666 20 6 -0.000006313 0.000007816 0.000006349 21 6 -0.000004702 -0.000002237 0.000000860 22 6 -0.000002056 0.000006825 0.000000107 23 6 -0.000038604 0.000122008 0.000037366 24 1 0.000004759 -0.000020460 -0.000006774 25 1 -0.000000799 -0.000003254 0.000000341 26 1 -0.000002789 0.000002918 0.000003176 27 1 -0.000001010 0.000000506 0.000002393 28 1 0.000002407 -0.000009340 -0.000001094 29 6 -0.000488464 0.000329149 -0.000410832 30 1 -0.000022707 -0.000053271 -0.000048194 31 1 -0.000075563 0.000008949 0.000004301 32 1 0.000057622 0.000004641 0.000000273 33 1 -0.000221152 0.000344410 -0.000222499 34 1 0.000318638 -0.000409783 0.000136244 ------------------------------------------------------------------- Cartesian Forces: Max 0.006715893 RMS 0.001458964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011246049 RMS 0.000866392 Search for a local minimum. Step number 99 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846456 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05857 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08520 -0.00002 0.00000 -0.00007 -0.00007 2.08513 R7 2.92566 0.00005 0.00000 0.00022 0.00022 2.92588 R8 3.63920 0.00002 0.00000 0.00011 0.00011 3.63931 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06787 0.00002 0.00000 0.00008 0.00008 2.06794 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57629 0.00002 0.00000 0.00009 0.00009 3.57638 R13 3.58839 0.00003 0.00000 0.00015 0.00015 3.58855 R14 3.58802 0.00000 0.00000 -0.00001 -0.00001 3.58801 R15 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 R16 2.07102 0.00001 0.00000 0.00005 0.00005 2.07108 R17 2.07111 -0.00001 0.00000 -0.00002 -0.00002 2.07108 R18 2.07249 0.00000 0.00000 0.00002 0.00002 2.07250 R19 2.07201 0.00000 0.00000 -0.00001 -0.00001 2.07200 R20 2.06943 0.00000 0.00000 -0.00001 -0.00001 2.06942 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65810 -0.00001 0.00000 -0.00003 -0.00003 2.65807 R23 2.63675 0.00000 0.00000 -0.00001 -0.00001 2.63674 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63881 0.00000 0.00000 -0.00001 -0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 -0.00001 0.00000 -0.00003 -0.00003 2.07624 R33 2.07682 -0.00002 0.00000 -0.00008 -0.00008 2.07674 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17054 0.00048 0.00000 0.00213 0.00213 2.17267 A2 2.09327 0.00014 0.00000 0.00064 0.00064 2.09391 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25188 0.00027 0.00000 0.00122 0.00122 2.25310 A5 2.03550 0.00030 0.00000 0.00131 0.00131 2.03681 A6 1.99580 -0.00057 0.00000 -0.00253 -0.00253 1.99327 A7 1.88778 -0.00003 0.00000 -0.00018 -0.00018 1.88759 A8 1.90926 0.00020 0.00000 0.00027 0.00027 1.90954 A9 2.03705 -0.00005 0.00000 0.00032 0.00032 2.03737 A10 1.85200 0.00041 0.00000 0.00004 0.00004 1.85204 A11 1.85238 -0.00036 0.00000 0.00004 0.00004 1.85242 A12 1.91568 -0.00013 0.00000 -0.00051 -0.00051 1.91517 A13 1.93286 -0.00002 0.00000 -0.00008 -0.00008 1.93278 A14 1.95260 0.00005 0.00000 0.00024 0.00024 1.95284 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87952 -0.00001 0.00000 -0.00005 -0.00005 1.87947 A17 1.86959 0.00000 0.00000 0.00000 0.00000 1.86959 A18 1.88158 -0.00002 0.00000 -0.00010 -0.00010 1.88148 A19 1.91899 0.00000 0.00000 -0.00001 -0.00001 1.91898 A20 1.97659 0.00003 0.00000 0.00012 0.00012 1.97670 A21 1.87215 0.00000 0.00000 -0.00002 -0.00002 1.87212 A22 1.90829 -0.00001 0.00000 -0.00004 -0.00004 1.90825 A23 1.92309 0.00000 0.00000 0.00002 0.00002 1.92311 A24 1.86353 -0.00001 0.00000 -0.00006 -0.00006 1.86347 A25 1.94252 0.00001 0.00000 0.00003 0.00003 1.94255 A26 1.92019 0.00003 0.00000 0.00012 0.00012 1.92032 A27 1.96241 -0.00001 0.00000 -0.00006 -0.00006 1.96235 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87380 -0.00001 0.00000 -0.00003 -0.00003 1.87377 A31 1.91026 0.00001 0.00000 0.00003 0.00003 1.91029 A32 1.95902 -0.00001 0.00000 -0.00005 -0.00005 1.95897 A33 1.96207 0.00003 0.00000 0.00013 0.00013 1.96220 A34 1.87427 0.00000 0.00000 -0.00001 -0.00001 1.87427 A35 1.87493 -0.00002 0.00000 -0.00007 -0.00007 1.87487 A36 1.87935 -0.00001 0.00000 -0.00004 -0.00004 1.87931 A37 2.10179 0.00000 0.00000 0.00002 0.00002 2.10181 A38 2.13623 0.00000 0.00000 -0.00002 -0.00002 2.13621 A39 2.04517 0.00000 0.00000 0.00000 0.00000 2.04517 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 A41 2.09203 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08708 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 0.00001 0.00001 2.12197 A53 2.09027 0.00000 0.00000 -0.00001 -0.00001 2.09026 A54 2.07095 0.00000 0.00000 0.00000 0.00000 2.07095 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94434 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85799 A59 1.88408 -0.00001 0.00000 -0.00006 -0.00006 1.88403 A60 1.88277 -0.00001 0.00000 -0.00002 -0.00002 1.88275 D1 3.11928 -0.00031 0.00000 -0.00008 -0.00008 3.11919 D2 -0.02338 0.00031 0.00000 0.00009 0.00009 -0.02329 D3 0.01011 -0.00032 0.00000 -0.00012 -0.00012 0.00999 D4 -3.13254 0.00030 0.00000 0.00005 0.00005 -3.13249 D5 2.15248 -0.00006 0.00000 -0.00027 -0.00027 2.15221 D6 -2.05814 -0.00003 0.00000 -0.00014 -0.00014 -2.05828 D7 0.04620 -0.00005 0.00000 -0.00021 -0.00021 0.04599 D8 -1.02030 -0.00004 0.00000 -0.00018 -0.00018 -1.02047 D9 1.05227 -0.00001 0.00000 -0.00005 -0.00005 1.05222 D10 -3.12657 -0.00003 0.00000 -0.00012 -0.00012 -3.12670 D11 -1.39626 0.00114 0.00000 0.00000 0.00000 -1.39626 D12 2.87705 0.00057 0.00000 -0.00009 -0.00009 2.87696 D13 0.68948 0.00061 0.00000 0.00012 0.00012 0.68960 D14 1.74637 0.00053 0.00000 -0.00017 -0.00017 1.74620 D15 -0.26350 -0.00004 0.00000 -0.00026 -0.00026 -0.26376 D16 -2.45107 0.00000 0.00000 -0.00005 -0.00005 -2.45113 D17 0.96683 0.00008 0.00000 -0.00017 -0.00017 0.96666 D18 3.06377 0.00009 0.00000 -0.00014 -0.00014 3.06363 D19 -1.11201 0.00009 0.00000 -0.00011 -0.00011 -1.11212 D20 -1.06585 -0.00020 0.00000 -0.00012 -0.00012 -1.06597 D21 1.03109 -0.00019 0.00000 -0.00008 -0.00008 1.03101 D22 3.13850 -0.00018 0.00000 -0.00006 -0.00006 3.13844 D23 -3.06032 0.00007 0.00000 0.00007 0.00007 -3.06025 D24 -0.96338 0.00008 0.00000 0.00010 0.00010 -0.96328 D25 1.14403 0.00008 0.00000 0.00013 0.00013 1.14416 D26 1.04656 0.00011 0.00000 -0.00014 -0.00014 1.04642 D27 -1.09390 0.00011 0.00000 -0.00016 -0.00016 -1.09406 D28 3.13774 0.00011 0.00000 -0.00013 -0.00013 3.13761 D29 -3.13201 -0.00024 0.00000 -0.00014 -0.00014 -3.13215 D30 1.01072 -0.00024 0.00000 -0.00016 -0.00016 1.01056 D31 -1.04082 -0.00023 0.00000 -0.00013 -0.00013 -1.04095 D32 -1.13779 -0.00001 0.00000 -0.00032 -0.00032 -1.13811 D33 3.00494 -0.00002 0.00000 -0.00034 -0.00034 3.00460 D34 0.95340 -0.00001 0.00000 -0.00031 -0.00031 0.95308 D35 -3.07780 -0.00009 0.00000 -0.00042 -0.00042 -3.07822 D36 -0.99306 -0.00009 0.00000 -0.00041 -0.00041 -0.99348 D37 1.09446 -0.00009 0.00000 -0.00041 -0.00041 1.09405 D38 -0.89754 -0.00007 0.00000 -0.00031 -0.00031 -0.89785 D39 1.18720 -0.00007 0.00000 -0.00030 -0.00030 1.18690 D40 -3.00846 -0.00007 0.00000 -0.00030 -0.00030 -3.00876 D41 1.14546 -0.00009 0.00000 -0.00040 -0.00040 1.14505 D42 -3.05299 -0.00009 0.00000 -0.00040 -0.00040 -3.05339 D43 -0.96547 -0.00009 0.00000 -0.00039 -0.00039 -0.96586 D44 -2.91695 0.00005 0.00000 0.00021 0.00021 -2.91674 D45 -0.83769 0.00004 0.00000 0.00018 0.00018 -0.83751 D46 1.28422 0.00004 0.00000 0.00019 0.00019 1.28441 D47 1.21985 0.00004 0.00000 0.00017 0.00017 1.22002 D48 -2.98408 0.00003 0.00000 0.00015 0.00015 -2.98393 D49 -0.86217 0.00003 0.00000 0.00015 0.00015 -0.86201 D50 -0.86038 0.00005 0.00000 0.00020 0.00020 -0.86018 D51 1.21887 0.00004 0.00000 0.00018 0.00018 1.21905 D52 -2.94240 0.00004 0.00000 0.00019 0.00019 -2.94221 D53 1.24386 -0.00005 0.00000 -0.00022 -0.00022 1.24364 D54 -1.89436 -0.00007 0.00000 -0.00032 -0.00032 -1.89469 D55 -2.95075 -0.00005 0.00000 -0.00024 -0.00024 -2.95099 D56 0.19421 -0.00008 0.00000 -0.00034 -0.00034 0.19387 D57 -0.88014 -0.00007 0.00000 -0.00031 -0.00031 -0.88045 D58 2.26482 -0.00009 0.00000 -0.00041 -0.00041 2.26441 D59 -3.13545 -0.00002 0.00000 -0.00009 -0.00009 -3.13554 D60 0.00907 -0.00002 0.00000 -0.00010 -0.00010 0.00897 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D63 3.13756 0.00002 0.00000 0.00009 0.00009 3.13765 D64 -0.00818 0.00003 0.00000 0.00011 0.00011 -0.00807 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13668 0.00000 0.00000 0.00002 0.00002 3.13669 D67 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00266 D68 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14137 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D71 0.00010 0.00000 0.00000 0.00001 0.00001 0.00010 D72 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D73 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D74 -0.00071 0.00000 0.00000 0.00001 0.00001 -0.00071 D75 0.00203 0.00000 0.00000 0.00000 0.00000 0.00202 D76 -3.13865 0.00000 0.00000 -0.00001 -0.00001 -3.13866 D77 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D78 0.00131 0.00000 0.00000 -0.00001 -0.00001 0.00130 D79 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00168 D80 -3.13918 0.00000 0.00000 -0.00001 -0.00001 -3.13920 D81 3.13900 0.00000 0.00000 0.00001 0.00001 3.13900 D82 0.00150 0.00000 0.00000 -0.00001 -0.00001 0.00149 Item Value Threshold Converged? Maximum Force 0.011246 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029119 0.001800 NO RMS Displacement 0.008471 0.001200 NO Predicted change in Energy=-3.834031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362295 0.690099 0.309393 2 6 0 0.447007 -0.185457 0.953207 3 6 0 1.522974 0.088963 1.990940 4 1 0 2.432045 0.424361 1.463113 5 6 0 1.901815 -1.233532 2.701391 6 1 0 2.206187 -1.994195 1.970486 7 1 0 2.730075 -1.096793 3.403387 8 1 0 1.052340 -1.644865 3.260898 9 14 0 1.135333 1.444103 3.303262 10 6 0 -0.407230 0.965298 4.289639 11 1 0 -0.685621 1.752244 5.000354 12 1 0 -1.253941 0.811563 3.610973 13 1 0 -0.269880 0.037429 4.856514 14 6 0 0.888978 3.169451 2.549208 15 1 0 0.902445 3.921975 3.346908 16 1 0 1.683538 3.429651 1.839850 17 1 0 -0.068198 3.263755 2.025624 18 6 0 2.640055 1.559588 4.455439 19 6 0 3.848179 2.120322 3.996955 20 6 0 4.971572 2.211314 4.819502 21 6 0 4.913840 1.742720 6.133657 22 6 0 3.728761 1.185309 6.614667 23 6 0 2.609928 1.096060 5.783117 24 1 0 1.697134 0.659604 6.181994 25 1 0 3.674151 0.820438 7.637505 26 1 0 5.786495 1.813348 6.778047 27 1 0 5.890472 2.649178 4.437124 28 1 0 3.918433 2.497939 2.978112 29 6 0 -1.381389 0.303780 -0.727595 30 1 0 -2.387460 0.646788 -0.449543 31 1 0 -1.155335 0.759384 -1.701786 32 1 0 -1.421135 -0.782382 -0.865466 33 1 0 -0.278104 1.757536 0.509828 34 1 0 0.322705 -1.244349 0.704708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596768 1.519836 0.000000 4 H 3.034802 2.138283 1.103405 0.000000 5 C 3.814211 2.504211 1.548307 2.136137 0.000000 6 H 4.069615 2.720497 2.192429 2.481501 1.097940 7 H 4.725308 3.470780 2.204114 2.483424 1.094308 8 H 4.020526 2.796736 2.200102 3.068763 1.097201 9 Si 3.431423 2.941431 1.925840 2.471333 2.849469 10 C 3.990002 3.631217 3.126926 4.042690 3.562172 11 H 4.820560 4.627842 4.086681 4.898488 4.571095 12 H 3.422019 3.309228 3.295134 4.283657 3.868920 13 H 4.594652 3.974847 3.380605 4.354915 3.313028 14 C 3.567863 3.741386 3.194217 3.331093 4.520537 15 H 4.612059 4.775795 4.112867 4.256954 5.291000 16 H 3.746048 3.922263 3.347955 3.119930 4.747122 17 H 3.107353 3.648640 3.551384 3.824891 4.956127 18 C 5.192284 4.485562 3.079669 3.207183 3.379823 19 C 5.776828 5.113608 3.681995 3.361856 4.088417 20 C 7.148798 6.415951 4.939429 4.572499 5.077082 21 C 7.928913 7.106864 5.603123 5.450812 5.450764 22 C 7.532493 6.685883 5.238924 5.366472 4.949976 23 C 6.241840 5.445047 4.071402 4.375529 3.927526 24 H 6.223313 5.442164 4.233307 4.781555 3.967424 25 H 8.367265 7.490402 6.086568 6.310533 5.632512 26 H 8.995154 8.150713 6.638336 6.436625 6.402605 27 H 7.744240 7.057205 5.622593 5.074965 5.830745 28 H 5.358636 4.832354 3.537781 2.967204 4.250553 29 C 1.504373 2.531301 3.983956 4.399548 4.990060 30 H 2.163135 3.270251 4.643126 5.189928 5.644632 31 H 2.162997 3.241792 4.610752 4.795636 5.718903 32 H 2.160934 2.674668 4.193575 4.661062 4.895712 33 H 1.089351 2.120753 2.867353 3.167178 4.301335 34 H 2.089878 1.094740 2.207433 2.794474 2.545672 6 7 8 9 10 6 H 0.000000 7 H 1.770026 0.000000 8 H 1.765944 1.770729 0.000000 9 Si 3.839910 3.001563 3.090373 0.000000 10 C 4.578975 3.857505 3.162531 1.892536 0.000000 11 H 5.619471 4.725917 4.193633 2.508175 1.096312 12 H 4.747205 4.422364 3.387554 2.490667 1.095966 13 H 4.311329 3.521047 2.669151 2.523082 1.095971 14 C 5.360336 4.724416 4.869376 1.898977 3.093145 15 H 6.212515 5.341484 5.569521 2.489174 3.368372 16 H 5.450535 4.901896 5.307400 2.526758 4.055344 17 H 5.729040 5.361244 5.184212 2.528236 3.244012 18 C 4.358050 2.858545 3.770449 1.898693 3.109118 19 C 4.871546 3.457211 4.747117 2.880627 4.419077 20 C 5.783644 4.239489 5.714870 4.195750 5.546604 21 C 6.215135 4.504003 5.885547 4.730478 5.684943 22 C 5.830600 4.064196 5.140125 4.214053 4.749798 23 C 4.924310 3.238234 4.037368 2.906070 3.369097 24 H 5.003856 3.445657 3.776127 3.036141 2.846542 25 H 6.495551 4.742870 5.666243 5.061642 5.280801 26 H 7.101312 5.403607 6.836798 5.817541 6.728566 27 H 6.420215 5.008894 6.574940 5.034798 6.520602 28 H 4.911859 3.809876 5.045521 2.993650 4.772887 29 C 5.042919 5.994227 5.062443 4.886925 5.153565 30 H 5.825198 6.638849 5.554392 5.208583 5.146126 31 H 5.689254 6.678668 5.939905 5.546757 6.041460 32 H 4.761153 5.962760 4.887620 5.373180 5.536921 33 H 4.730826 5.056582 4.573270 3.146318 3.864103 34 H 2.389972 3.619402 2.688287 3.826307 4.274000 11 12 13 14 15 11 H 0.000000 12 H 1.771510 0.000000 13 H 1.770344 1.766078 0.000000 14 C 3.239746 3.358435 4.059085 0.000000 15 H 3.156512 3.793994 4.329313 1.096721 0.000000 16 H 4.291315 4.315094 4.941990 1.096457 1.767402 17 H 3.393360 3.151597 4.296951 1.095089 1.766690 18 C 3.375525 4.054118 3.308406 3.048220 3.135123 19 C 4.658071 5.281426 4.694219 3.457385 3.513667 20 C 5.678669 6.494371 5.674501 4.768630 4.653244 21 C 5.713005 6.728485 5.604468 5.575244 5.348495 22 C 4.734363 5.830025 4.516399 5.341268 5.114259 23 C 3.450208 4.441692 3.205087 4.209368 4.103218 24 H 2.875353 3.916898 2.452171 4.488828 4.394576 25 H 5.179811 6.363893 4.889008 6.258260 5.975877 26 H 6.712095 7.784708 6.597413 6.611185 6.330321 27 H 6.660834 7.423071 6.704256 5.371205 5.262033 28 H 5.083585 5.477027 5.208116 3.132488 3.355603 29 C 5.949078 4.370040 5.699883 4.909591 5.908368 30 H 5.815468 4.218982 5.745408 5.107973 5.996947 31 H 6.791545 5.313930 6.657068 5.297036 6.302837 32 H 6.432196 4.754694 5.893940 5.710833 6.728602 33 H 4.508982 3.385885 4.674667 2.741287 3.758658 34 H 5.333747 3.893451 4.385386 4.817103 5.831657 16 17 18 19 20 16 H 0.000000 17 H 1.769353 0.000000 18 C 3.354603 4.017813 0.000000 19 C 3.324622 4.531180 1.408613 0.000000 20 C 4.601504 5.857701 2.448113 1.395305 0.000000 21 C 5.631817 6.634017 2.831969 2.417377 1.396394 22 C 5.658523 6.308419 2.446964 2.782252 2.412443 23 C 4.674740 5.098039 1.406590 2.402655 2.783829 24 H 5.150491 5.212812 2.163345 3.396333 3.871192 25 H 6.662082 7.174133 3.426550 3.869572 3.399850 26 H 6.620611 7.678974 3.919055 3.403789 2.158327 27 H 5.005324 6.457459 3.428228 2.155087 1.087343 28 H 2.675534 4.169764 2.167313 1.088840 2.140555 29 C 5.075098 4.250428 6.679289 7.278020 8.646912 30 H 5.436789 4.284151 7.082935 7.799092 9.185093 31 H 5.266185 4.620316 7.277138 7.704736 9.065003 32 H 5.890581 5.153645 7.091552 7.735276 9.063541 33 H 2.900511 2.147182 4.911484 5.414598 6.807224 34 H 4.998669 4.713876 5.224955 5.881230 7.105287 21 22 23 24 25 21 C 0.000000 22 C 1.395167 0.000000 23 C 2.418483 1.396864 0.000000 24 H 3.394506 2.142681 1.087561 0.000000 25 H 2.156153 1.087342 2.155759 2.460280 0.000000 26 H 1.087085 2.157637 3.405139 4.290603 2.487275 27 H 2.157243 3.399647 3.871155 4.958533 4.301024 28 H 3.393914 3.870854 3.397867 4.310279 4.958189 29 C 9.422167 8.988857 7.677739 7.572736 9.787764 30 H 9.891844 9.359553 8.001361 7.788540 10.108098 31 H 9.959719 9.653974 8.385364 8.384541 10.514278 32 H 9.772194 9.292235 7.998854 7.840256 10.041489 33 H 7.654015 7.324717 6.048624 6.105775 8.203795 34 H 7.711977 7.241000 6.041452 5.959426 7.972404 26 27 28 29 30 26 H 0.000000 27 H 2.487839 0.000000 28 H 4.289269 2.457748 0.000000 29 C 10.487709 9.222536 6.828961 0.000000 30 H 10.973262 9.819024 7.412143 1.098701 0.000000 31 H 11.009424 9.534198 7.118085 1.098965 1.760375 32 H 10.821786 9.661918 7.351502 1.095598 1.774627 33 H 8.721987 7.366818 4.924586 2.204963 2.569735 34 H 8.722842 7.751807 5.665893 2.711482 3.500527 31 32 33 34 31 H 0.000000 32 H 1.774013 0.000000 33 H 2.580132 3.106306 0.000000 34 H 3.462768 2.391618 3.067616 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2629774 0.3020455 0.2980011 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5353030819 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000256 0.000736 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936952758 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011288727 -0.011128433 0.007120362 2 6 -0.012031928 0.011419587 -0.006404167 3 6 0.000570867 -0.001392435 -0.001258087 4 1 -0.000477117 0.001474349 0.000055034 5 6 -0.000105713 -0.000058499 -0.000103126 6 1 -0.000000682 -0.000023470 -0.000010204 7 1 -0.000001337 0.000051815 -0.000054318 8 1 0.000021900 0.000023226 0.000000226 9 14 -0.000169586 0.000120010 -0.000031002 10 6 -0.000033096 -0.000040013 -0.000067339 11 1 0.000085815 -0.000055717 0.000096928 12 1 0.000006819 0.000116743 -0.000002243 13 1 -0.000042173 -0.000076386 -0.000089775 14 6 0.000000862 -0.000039520 -0.000041986 15 1 0.000061242 -0.000005906 -0.000003287 16 1 -0.000029856 -0.000020698 -0.000044445 17 1 -0.000031788 -0.000019525 0.000041527 18 6 -0.000017074 -0.000039816 0.000019884 19 6 0.000024242 -0.000056415 -0.000022689 20 6 -0.000001112 0.000012093 0.000001739 21 6 0.000003966 0.000000448 0.000002491 22 6 -0.000005336 0.000004732 0.000008602 23 6 -0.000047671 0.000110452 0.000049574 24 1 0.000004611 -0.000019511 -0.000007244 25 1 -0.000001392 -0.000002943 0.000000144 26 1 -0.000002664 0.000002869 0.000002600 27 1 -0.000001606 0.000000939 0.000002279 28 1 0.000002154 -0.000007011 -0.000002990 29 6 0.000818422 -0.000567456 0.000731389 30 1 0.000025364 0.000002298 0.000127784 31 1 0.000078510 0.000072129 0.000015755 32 1 -0.000021127 0.000001301 -0.000078958 33 1 0.000466270 -0.000578415 0.000298961 34 1 -0.000438512 0.000719179 -0.000353423 ------------------------------------------------------------------- Cartesian Forces: Max 0.012031928 RMS 0.002480562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019345969 RMS 0.001477372 Search for a local minimum. Step number 100 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846926 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05857 -0.00048 0.00000 -0.00123 -0.00123 2.05734 R4 2.87207 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08513 0.00003 0.00000 0.00007 0.00007 2.08520 R7 2.92588 -0.00009 0.00000 -0.00023 -0.00023 2.92565 R8 3.63931 -0.00004 0.00000 -0.00011 -0.00011 3.63920 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06794 -0.00003 0.00000 -0.00008 -0.00008 2.06787 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57638 -0.00004 0.00000 -0.00009 -0.00009 3.57628 R13 3.58855 -0.00006 0.00000 -0.00015 -0.00015 3.58840 R14 3.58801 0.00000 0.00000 0.00001 0.00001 3.58802 R15 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07108 -0.00002 0.00000 -0.00006 -0.00006 2.07102 R17 2.07108 0.00001 0.00000 0.00003 0.00003 2.07111 R18 2.07250 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R19 2.07200 0.00000 0.00000 0.00001 0.00001 2.07202 R20 2.06942 0.00001 0.00000 0.00001 0.00001 2.06943 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65807 0.00001 0.00000 0.00002 0.00002 2.65809 R23 2.63674 0.00000 0.00000 0.00000 0.00000 2.63675 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63880 0.00000 0.00000 0.00001 0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63651 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00001 0.00000 0.00001 0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07624 0.00001 0.00000 0.00003 0.00003 2.07627 R33 2.07674 0.00003 0.00000 0.00008 0.00008 2.07682 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17267 -0.00082 0.00000 -0.00212 -0.00212 2.17054 A2 2.09391 -0.00025 0.00000 -0.00064 -0.00064 2.09327 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25310 -0.00047 0.00000 -0.00122 -0.00122 2.25187 A5 2.03681 -0.00050 0.00000 -0.00130 -0.00130 2.03551 A6 1.99327 0.00098 0.00000 0.00253 0.00253 1.99580 A7 1.88759 0.00007 0.00000 0.00016 0.00016 1.88775 A8 1.90954 0.00004 0.00000 -0.00025 -0.00025 1.90929 A9 2.03737 -0.00026 0.00000 -0.00034 -0.00034 2.03703 A10 1.85204 0.00040 0.00000 0.00000 0.00000 1.85203 A11 1.85242 -0.00040 0.00000 -0.00008 -0.00008 1.85234 A12 1.91517 0.00020 0.00000 0.00055 0.00055 1.91572 A13 1.93278 0.00003 0.00000 0.00008 0.00008 1.93287 A14 1.95284 -0.00009 0.00000 -0.00024 -0.00024 1.95260 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87947 0.00002 0.00000 0.00006 0.00006 1.87953 A17 1.86959 0.00000 0.00000 -0.00001 -0.00001 1.86959 A18 1.88148 0.00004 0.00000 0.00010 0.00010 1.88158 A19 1.91898 0.00002 0.00000 0.00004 0.00004 1.91903 A20 1.97670 -0.00007 0.00000 -0.00017 -0.00017 1.97653 A21 1.87212 0.00001 0.00000 0.00004 0.00004 1.87216 A22 1.90825 0.00003 0.00000 0.00008 0.00008 1.90832 A23 1.92311 -0.00002 0.00000 -0.00005 -0.00005 1.92306 A24 1.86347 0.00002 0.00000 0.00006 0.00006 1.86353 A25 1.94255 -0.00001 0.00000 -0.00002 -0.00002 1.94253 A26 1.92032 -0.00004 0.00000 -0.00011 -0.00011 1.92021 A27 1.96235 0.00001 0.00000 0.00003 0.00003 1.96238 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87377 0.00001 0.00000 0.00003 0.00003 1.87380 A31 1.91029 0.00000 0.00000 -0.00001 -0.00001 1.91028 A32 1.95897 0.00001 0.00000 0.00002 0.00002 1.95899 A33 1.96220 -0.00005 0.00000 -0.00012 -0.00012 1.96208 A34 1.87427 0.00000 0.00000 0.00000 0.00000 1.87427 A35 1.87487 0.00003 0.00000 0.00007 0.00007 1.87494 A36 1.87931 0.00001 0.00000 0.00004 0.00004 1.87934 A37 2.10181 0.00000 0.00000 -0.00001 -0.00001 2.10180 A38 2.13621 0.00000 0.00000 0.00000 0.00000 2.13621 A39 2.04517 0.00000 0.00000 0.00001 0.00001 2.04517 A40 2.12306 0.00000 0.00000 0.00000 0.00000 2.12305 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 -0.00001 -0.00001 2.12196 A53 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A54 2.07095 0.00000 0.00000 0.00001 0.00001 2.07095 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94434 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85799 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88403 0.00002 0.00000 0.00005 0.00005 1.88408 A60 1.88275 0.00001 0.00000 0.00003 0.00003 1.88277 D1 3.11919 -0.00028 0.00000 0.00003 0.00003 3.11922 D2 -0.02329 0.00030 0.00000 0.00001 0.00001 -0.02327 D3 0.00999 -0.00029 0.00000 0.00000 0.00000 0.00999 D4 -3.13249 0.00029 0.00000 -0.00002 -0.00002 -3.13251 D5 2.15221 -0.00001 0.00000 -0.00002 -0.00002 2.15219 D6 -2.05828 -0.00006 0.00000 -0.00015 -0.00015 -2.05842 D7 0.04599 -0.00003 0.00000 -0.00007 -0.00007 0.04591 D8 -1.02047 -0.00002 0.00000 -0.00005 -0.00005 -1.02052 D9 1.05222 -0.00007 0.00000 -0.00017 -0.00017 1.05205 D10 -3.12670 -0.00004 0.00000 -0.00009 -0.00009 -3.12679 D11 -1.39626 0.00114 0.00000 0.00000 0.00000 -1.39626 D12 2.87696 0.00061 0.00000 0.00005 0.00005 2.87701 D13 0.68960 0.00050 0.00000 -0.00021 -0.00021 0.68938 D14 1.74620 0.00057 0.00000 0.00002 0.00002 1.74622 D15 -0.26376 0.00004 0.00000 0.00007 0.00007 -0.26369 D16 -2.45113 -0.00006 0.00000 -0.00019 -0.00019 -2.45132 D17 0.96666 0.00015 0.00000 0.00009 0.00009 0.96675 D18 3.06363 0.00014 0.00000 0.00006 0.00006 3.06369 D19 -1.11212 0.00013 0.00000 0.00003 0.00003 -1.11209 D20 -1.06597 -0.00016 0.00000 0.00003 0.00003 -1.06593 D21 1.03101 -0.00017 0.00000 0.00000 0.00000 1.03101 D22 3.13844 -0.00018 0.00000 -0.00003 -0.00003 3.13841 D23 -3.06025 0.00000 0.00000 -0.00013 -0.00013 -3.06038 D24 -0.96328 -0.00001 0.00000 -0.00016 -0.00016 -0.96344 D25 1.14416 -0.00002 0.00000 -0.00019 -0.00019 1.14397 D26 1.04642 0.00011 0.00000 -0.00009 -0.00009 1.04633 D27 -1.09406 0.00010 0.00000 -0.00010 -0.00010 -1.09416 D28 3.13761 0.00010 0.00000 -0.00011 -0.00011 3.13751 D29 -3.13215 -0.00027 0.00000 -0.00017 -0.00017 -3.13231 D30 1.01056 -0.00027 0.00000 -0.00018 -0.00018 1.01038 D31 -1.04095 -0.00027 0.00000 -0.00018 -0.00018 -1.04113 D32 -1.13811 0.00008 0.00000 0.00005 0.00005 -1.13806 D33 3.00460 0.00007 0.00000 0.00004 0.00004 3.00463 D34 0.95308 0.00007 0.00000 0.00003 0.00003 0.95312 D35 -3.07822 -0.00006 0.00000 -0.00015 -0.00015 -3.07838 D36 -0.99348 -0.00006 0.00000 -0.00015 -0.00015 -0.99362 D37 1.09405 -0.00006 0.00000 -0.00016 -0.00016 1.09390 D38 -0.89785 -0.00011 0.00000 -0.00028 -0.00028 -0.89813 D39 1.18690 -0.00011 0.00000 -0.00028 -0.00028 1.18662 D40 -3.00876 -0.00011 0.00000 -0.00029 -0.00029 -3.00904 D41 1.14505 -0.00008 0.00000 -0.00019 -0.00019 1.14486 D42 -3.05339 -0.00007 0.00000 -0.00018 -0.00018 -3.05357 D43 -0.96586 -0.00008 0.00000 -0.00019 -0.00019 -0.96605 D44 -2.91674 0.00004 0.00000 0.00009 0.00009 -2.91665 D45 -0.83751 0.00004 0.00000 0.00011 0.00011 -0.83740 D46 1.28441 0.00003 0.00000 0.00008 0.00008 1.28449 D47 1.22002 0.00004 0.00000 0.00010 0.00010 1.22012 D48 -2.98393 0.00004 0.00000 0.00011 0.00011 -2.98382 D49 -0.86201 0.00003 0.00000 0.00008 0.00008 -0.86193 D50 -0.86018 0.00003 0.00000 0.00008 0.00008 -0.86010 D51 1.21905 0.00004 0.00000 0.00009 0.00009 1.21915 D52 -2.94221 0.00003 0.00000 0.00007 0.00007 -2.94214 D53 1.24364 -0.00008 0.00000 -0.00022 -0.00022 1.24342 D54 -1.89469 -0.00011 0.00000 -0.00027 -0.00027 -1.89496 D55 -2.95099 -0.00007 0.00000 -0.00017 -0.00017 -2.95116 D56 0.19387 -0.00009 0.00000 -0.00023 -0.00023 0.19364 D57 -0.88045 -0.00003 0.00000 -0.00007 -0.00007 -0.88053 D58 2.26441 -0.00005 0.00000 -0.00013 -0.00013 2.26428 D59 -3.13554 -0.00002 0.00000 -0.00005 -0.00005 -3.13560 D60 0.00897 -0.00002 0.00000 -0.00005 -0.00005 0.00892 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D63 3.13765 0.00002 0.00000 0.00005 0.00005 3.13770 D64 -0.00807 0.00002 0.00000 0.00006 0.00006 -0.00800 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D67 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D68 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D72 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D73 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D74 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D75 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D76 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13867 D77 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D78 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D79 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D80 -3.13920 0.00000 0.00000 -0.00001 -0.00001 -3.13921 D81 3.13900 0.00000 0.00000 0.00000 0.00000 3.13901 D82 0.00149 0.00000 0.00000 -0.00001 -0.00001 0.00148 Item Value Threshold Converged? Maximum Force 0.019346 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029242 0.001800 NO RMS Displacement 0.008464 0.001200 NO Predicted change in Energy=-1.445291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349666 0.682160 0.322144 2 6 0 0.443056 -0.178952 0.950744 3 6 0 1.518862 0.092997 1.987066 4 1 0 2.427875 0.428632 1.459213 5 6 0 1.897153 -1.230879 2.694971 6 1 0 2.200556 -1.990591 1.962632 7 1 0 2.725938 -1.095687 3.396583 8 1 0 1.047774 -1.642528 3.254331 9 14 0 1.132578 1.446758 3.301126 10 6 0 -0.409863 0.967810 4.287532 11 1 0 -0.687350 1.754046 4.999392 12 1 0 -1.256890 0.815604 3.608962 13 1 0 -0.272975 0.039092 4.853154 14 6 0 0.887100 3.172980 2.548982 15 1 0 0.901422 3.924662 3.347447 16 1 0 1.681523 3.433382 1.839535 17 1 0 -0.070264 3.268349 2.025919 18 6 0 2.637771 1.559946 4.452921 19 6 0 3.846166 2.120253 3.994594 20 6 0 4.969888 2.209630 4.816873 21 6 0 4.912230 1.739800 6.130596 22 6 0 3.726892 1.182775 6.611450 23 6 0 2.607722 1.095143 5.780169 24 1 0 1.694740 0.658954 6.178906 25 1 0 3.672346 0.816948 7.633950 26 1 0 5.785141 1.809171 6.774777 27 1 0 5.888984 2.647197 4.434628 28 1 0 3.916371 2.498809 2.976093 29 6 0 -1.368451 0.297063 -0.713557 30 1 0 -2.374186 0.640026 -0.434175 31 1 0 -1.142761 0.753777 -1.687359 32 1 0 -1.408565 -0.788941 -0.852667 33 1 0 -0.263227 1.748237 0.525302 34 1 0 0.315984 -1.235992 0.699179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571084 1.518314 0.000000 4 H 3.011966 2.137102 1.103442 0.000000 5 C 3.786585 2.502654 1.548187 2.136057 0.000000 6 H 4.042083 2.719331 2.192406 2.481481 1.097969 7 H 4.698113 3.469018 2.203802 2.483102 1.094268 8 H 3.994338 2.795398 2.199984 3.068685 1.097170 9 Si 3.414087 2.939841 1.925782 2.471237 2.849866 10 C 3.976119 3.629971 3.126887 4.042629 3.562697 11 H 4.810366 4.626646 4.086632 4.898389 4.571629 12 H 3.412336 3.308335 3.295073 4.283533 3.869297 13 H 4.577060 3.973544 3.380540 4.354902 3.313614 14 C 3.562666 3.739919 3.193927 3.330620 4.520564 15 H 4.607765 4.774299 4.112606 4.256490 5.291201 16 H 3.741314 3.920805 3.347596 3.119328 4.746957 17 H 3.109548 3.647380 3.551012 3.824374 4.955947 18 C 5.172872 4.483947 3.079666 3.207213 3.380474 19 C 5.758473 5.111998 3.681886 3.361738 4.088735 20 C 7.129755 6.414397 4.939385 4.572489 5.077526 21 C 7.908494 7.105350 5.603192 5.450963 5.451527 22 C 7.511612 6.684420 5.239078 5.366723 4.951008 23 C 6.221474 5.443569 4.071553 4.375756 3.928579 24 H 6.203370 5.440816 4.233529 4.781844 3.968658 25 H 8.346092 7.489017 6.086781 6.310853 5.633686 26 H 8.974547 8.149225 6.638416 6.436796 6.403372 27 H 7.726232 7.055686 5.622497 5.074879 5.831003 28 H 5.342540 4.830773 3.537536 2.966847 4.250512 29 C 1.502963 2.505603 3.958735 4.376109 4.961536 30 H 2.161591 3.244315 4.617084 5.166178 5.615708 31 H 2.161534 3.216269 4.585005 4.770333 5.690761 32 H 2.159996 2.655725 4.172736 4.641718 4.869170 33 H 1.088699 2.096162 2.837677 3.139359 4.271983 34 H 2.065079 1.093968 2.207211 2.794407 2.546234 6 7 8 9 10 6 H 0.000000 7 H 1.770055 0.000000 8 H 1.765939 1.770736 0.000000 9 Si 3.840249 3.001989 3.090804 0.000000 10 C 4.579474 3.858116 3.163238 1.892488 0.000000 11 H 5.619984 4.726575 4.194355 2.508121 1.096317 12 H 4.747532 4.422789 3.388163 2.490517 1.095937 13 H 4.311971 3.521762 2.669918 2.523072 1.095985 14 C 5.360172 4.724540 4.869543 1.898900 3.093128 15 H 6.212542 5.341833 5.569891 2.489093 3.368412 16 H 5.450141 4.901803 5.307367 2.526710 4.055320 17 H 5.728619 5.361182 5.184179 2.528077 3.243870 18 C 4.358785 2.859372 3.771014 1.898697 3.109027 19 C 4.871954 3.457571 4.747368 2.880634 4.419017 20 C 5.784267 4.240006 5.715211 4.195761 5.546533 21 C 6.216182 4.504963 5.886176 4.730492 5.684851 22 C 5.831935 4.065546 5.141037 4.214072 4.749689 23 C 4.925559 3.239629 4.038334 2.906087 3.368976 24 H 5.005288 3.447239 3.777370 3.036162 2.846408 25 H 6.497099 4.744380 5.667315 5.061664 5.280691 26 H 7.102407 5.404546 6.837428 5.817555 6.728473 27 H 6.420619 5.009149 6.575116 5.034808 6.520541 28 H 4.911807 3.809770 5.045487 2.993654 4.772854 29 C 5.013298 5.966325 5.034311 4.867712 5.136115 30 H 5.795955 6.610497 5.524938 5.186586 5.124502 31 H 5.659661 6.650851 5.912785 5.526515 6.023477 32 H 4.732402 5.936694 4.861033 5.358148 5.523153 33 H 4.702657 5.026656 4.545724 3.121595 3.845119 34 H 2.391097 3.619883 2.688790 3.825454 4.273157 11 12 13 14 15 11 H 0.000000 12 H 1.771538 0.000000 13 H 1.770355 1.766089 0.000000 14 C 3.239872 3.358195 4.059093 0.000000 15 H 3.156689 3.793803 4.329435 1.096712 0.000000 16 H 4.291436 4.314847 4.941980 1.096463 1.767403 17 H 3.393442 3.151201 4.296795 1.095096 1.766736 18 C 3.375312 4.053973 3.308417 3.048231 3.135101 19 C 4.657949 5.281288 4.694218 3.457470 3.513716 20 C 5.678486 6.494237 5.674519 4.768703 4.653273 21 C 5.712716 6.728360 5.604518 5.575270 5.348469 22 C 4.733985 5.829908 4.516476 5.341252 5.114190 23 C 3.449821 4.441566 3.205155 4.209336 4.103141 24 H 2.874862 3.916793 2.452295 4.488758 4.394469 25 H 5.179382 6.363795 4.889115 6.258224 5.975785 26 H 6.711794 7.784585 6.597469 6.611212 6.330292 27 H 6.660694 7.422936 6.704261 5.371308 5.262096 28 H 5.083568 5.476891 5.208089 3.132637 3.355723 29 C 5.935021 4.354939 5.679339 4.899242 5.899453 30 H 5.797422 4.198349 5.721194 5.094219 5.984907 31 H 6.776472 5.297912 6.636687 5.283888 6.291461 32 H 6.421334 4.743807 5.876359 5.704219 6.722726 33 H 4.494151 3.371369 4.653125 2.729180 3.749364 34 H 5.332808 3.892276 4.385000 4.815286 5.829958 16 17 18 19 20 16 H 0.000000 17 H 1.769387 0.000000 18 C 3.354692 4.017764 0.000000 19 C 3.324795 4.531250 1.408626 0.000000 20 C 4.601679 5.857767 2.448126 1.395307 0.000000 21 C 5.631953 6.634010 2.831980 2.417384 1.396400 22 C 5.658616 6.308336 2.446975 2.782270 2.412462 23 C 4.674805 5.097923 1.406603 2.402680 2.783855 24 H 5.150511 5.212627 2.163358 3.396358 3.871217 25 H 6.662157 7.174015 3.426563 3.869590 3.399868 26 H 6.620752 7.678972 3.919065 3.403794 2.158331 27 H 5.005530 6.457581 3.428241 2.155089 1.087343 28 H 2.675768 4.169926 2.167327 1.088843 2.140559 29 C 5.065285 4.244827 6.658617 7.258301 8.626592 30 H 5.424147 4.274132 7.060430 7.778036 9.163655 31 H 5.253175 4.611048 7.255713 7.683830 9.043728 32 H 5.884268 5.151593 7.073851 7.718260 9.045428 33 H 2.889459 2.144720 4.886454 5.390871 6.783505 34 H 4.996815 4.711530 5.224801 5.881014 7.105388 21 22 23 24 25 21 C 0.000000 22 C 1.395179 0.000000 23 C 2.418500 1.396871 0.000000 24 H 3.394526 2.142691 1.087561 0.000000 25 H 2.156164 1.087341 2.155764 2.460293 0.000000 26 H 1.087085 2.157646 3.405154 4.290623 2.487286 27 H 2.157250 3.399666 3.871180 4.958558 4.301042 28 H 3.393924 3.870874 3.397894 4.310304 4.958209 29 C 9.400579 8.966757 7.656067 7.551168 9.765284 30 H 9.869022 9.335875 7.977757 7.764622 10.083972 31 H 9.937585 9.631604 8.363410 8.362926 10.491713 32 H 9.752587 9.272196 7.979652 7.821120 10.020838 33 H 7.629204 7.299451 6.023496 6.081398 8.178563 34 H 7.712400 7.241524 6.041748 5.959799 7.973128 26 27 28 29 30 26 H 0.000000 27 H 2.487844 0.000000 28 H 4.289277 2.457752 0.000000 29 C 10.465920 9.203114 6.811061 0.000000 30 H 10.950366 9.798671 7.392977 1.098717 0.000000 31 H 10.987149 9.513633 7.098433 1.099006 1.760629 32 H 10.801736 9.644519 7.336460 1.095612 1.774685 33 H 8.697264 7.344430 4.902935 2.205039 2.569995 34 H 8.723393 7.751843 5.665322 2.680187 3.470007 31 32 33 34 31 H 0.000000 32 H 1.774074 0.000000 33 H 2.580388 3.106102 0.000000 34 H 3.432591 2.362657 3.044888 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637803 0.3029976 0.2989572 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6262899686 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000309 -0.000734 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937178065 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004924729 0.006714514 -0.005870683 2 6 0.004197495 -0.006552125 0.006570202 3 6 0.001617497 -0.001818027 -0.000368362 4 1 -0.000489561 0.001407884 0.000080309 5 6 0.000121248 0.000058477 0.000064837 6 1 -0.000020329 0.000007638 -0.000000155 7 1 0.000018730 -0.000033208 0.000011399 8 1 -0.000001206 -0.000001238 0.000016895 9 14 0.000047804 -0.000025955 0.000027459 10 6 -0.000023368 -0.000024898 -0.000049077 11 1 0.000065237 -0.000061721 0.000087127 12 1 -0.000052623 0.000118402 0.000018388 13 1 -0.000039375 -0.000068166 -0.000108875 14 6 -0.000023579 0.000005866 -0.000008375 15 1 0.000055763 0.000012573 -0.000005948 16 1 -0.000035817 -0.000026963 -0.000042010 17 1 -0.000023276 0.000038626 0.000053222 18 6 -0.000022511 -0.000022587 0.000034145 19 6 0.000014671 -0.000055945 -0.000014024 20 6 -0.000006183 0.000007417 0.000006199 21 6 -0.000004728 -0.000002139 0.000000877 22 6 -0.000001921 0.000006459 -0.000000027 23 6 -0.000037643 0.000119329 0.000036393 24 1 0.000004497 -0.000019649 -0.000006474 25 1 -0.000000795 -0.000003212 0.000000350 26 1 -0.000002722 0.000002752 0.000003099 27 1 -0.000001083 0.000000718 0.000002446 28 1 0.000002159 -0.000008656 -0.000000851 29 6 -0.000488268 0.000329124 -0.000410976 30 1 -0.000022552 -0.000052728 -0.000048475 31 1 -0.000075244 0.000008393 0.000004129 32 1 0.000057189 0.000004611 0.000000702 33 1 -0.000221510 0.000344367 -0.000222111 34 1 0.000316736 -0.000409937 0.000138246 ------------------------------------------------------------------- Cartesian Forces: Max 0.006714514 RMS 0.001458439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011245163 RMS 0.000866248 Search for a local minimum. Step number 101 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846376 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01125 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05858 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08520 -0.00002 0.00000 -0.00007 -0.00007 2.08514 R7 2.92565 0.00005 0.00000 0.00022 0.00022 2.92586 R8 3.63920 0.00002 0.00000 0.00011 0.00011 3.63931 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06787 0.00002 0.00000 0.00008 0.00008 2.06794 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57628 0.00002 0.00000 0.00009 0.00009 3.57637 R13 3.58840 0.00003 0.00000 0.00015 0.00015 3.58855 R14 3.58802 0.00000 0.00000 -0.00001 -0.00001 3.58800 R15 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 R16 2.07102 0.00001 0.00000 0.00005 0.00005 2.07107 R17 2.07111 -0.00001 0.00000 -0.00002 -0.00002 2.07109 R18 2.07248 0.00000 0.00000 0.00002 0.00002 2.07250 R19 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07200 R20 2.06943 0.00000 0.00000 -0.00001 -0.00001 2.06942 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66189 R22 2.65809 -0.00001 0.00000 -0.00003 -0.00003 2.65807 R23 2.63675 0.00000 0.00000 -0.00001 -0.00001 2.63674 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63881 0.00000 0.00000 -0.00001 -0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63651 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 -0.00001 0.00000 -0.00003 -0.00003 2.07625 R33 2.07682 -0.00002 0.00000 -0.00008 -0.00008 2.07674 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17054 0.00048 0.00000 0.00213 0.00213 2.17267 A2 2.09327 0.00014 0.00000 0.00064 0.00064 2.09391 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25187 0.00027 0.00000 0.00122 0.00122 2.25309 A5 2.03551 0.00030 0.00000 0.00131 0.00131 2.03682 A6 1.99580 -0.00057 0.00000 -0.00253 -0.00253 1.99328 A7 1.88775 -0.00003 0.00000 -0.00018 -0.00018 1.88757 A8 1.90929 0.00020 0.00000 0.00027 0.00027 1.90956 A9 2.03703 -0.00005 0.00000 0.00032 0.00032 2.03735 A10 1.85203 0.00041 0.00000 0.00004 0.00004 1.85207 A11 1.85234 -0.00036 0.00000 0.00004 0.00004 1.85237 A12 1.91572 -0.00013 0.00000 -0.00051 -0.00051 1.91521 A13 1.93287 -0.00002 0.00000 -0.00008 -0.00008 1.93279 A14 1.95260 0.00005 0.00000 0.00024 0.00024 1.95284 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87953 -0.00001 0.00000 -0.00005 -0.00005 1.87947 A17 1.86959 0.00000 0.00000 0.00000 0.00000 1.86959 A18 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0.00000 -0.00032 -0.00032 -1.13838 D33 3.00463 -0.00002 0.00000 -0.00034 -0.00034 3.00429 D34 0.95312 -0.00001 0.00000 -0.00031 -0.00031 0.95281 D35 -3.07838 -0.00009 0.00000 -0.00042 -0.00042 -3.07880 D36 -0.99362 -0.00009 0.00000 -0.00041 -0.00041 -0.99404 D37 1.09390 -0.00009 0.00000 -0.00041 -0.00041 1.09349 D38 -0.89813 -0.00007 0.00000 -0.00031 -0.00031 -0.89844 D39 1.18662 -0.00007 0.00000 -0.00030 -0.00030 1.18632 D40 -3.00904 -0.00007 0.00000 -0.00030 -0.00030 -3.00934 D41 1.14486 -0.00009 0.00000 -0.00040 -0.00040 1.14446 D42 -3.05357 -0.00009 0.00000 -0.00039 -0.00039 -3.05397 D43 -0.96605 -0.00009 0.00000 -0.00039 -0.00039 -0.96644 D44 -2.91665 0.00005 0.00000 0.00020 0.00020 -2.91644 D45 -0.83740 0.00004 0.00000 0.00018 0.00018 -0.83722 D46 1.28449 0.00004 0.00000 0.00019 0.00019 1.28468 D47 1.22012 0.00004 0.00000 0.00017 0.00017 1.22029 D48 -2.98382 0.00003 0.00000 0.00015 0.00015 -2.98367 D49 -0.86193 0.00003 0.00000 0.00015 0.00015 -0.86177 D50 -0.86010 0.00005 0.00000 0.00020 0.00020 -0.85990 D51 1.21915 0.00004 0.00000 0.00018 0.00018 1.21933 D52 -2.94214 0.00004 0.00000 0.00019 0.00019 -2.94196 D53 1.24342 -0.00005 0.00000 -0.00022 -0.00022 1.24320 D54 -1.89496 -0.00007 0.00000 -0.00032 -0.00032 -1.89528 D55 -2.95116 -0.00005 0.00000 -0.00024 -0.00024 -2.95140 D56 0.19364 -0.00007 0.00000 -0.00033 -0.00033 0.19331 D57 -0.88053 -0.00007 0.00000 -0.00031 -0.00031 -0.88084 D58 2.26428 -0.00009 0.00000 -0.00041 -0.00041 2.26387 D59 -3.13560 -0.00002 0.00000 -0.00009 -0.00009 -3.13568 D60 0.00892 -0.00002 0.00000 -0.00009 -0.00009 0.00883 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13573 D63 3.13770 0.00002 0.00000 0.00009 0.00009 3.13779 D64 -0.00800 0.00002 0.00000 0.00011 0.00011 -0.00790 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13670 0.00000 0.00000 0.00001 0.00001 3.13672 D67 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D68 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D72 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13985 D73 3.13926 0.00000 0.00000 0.00001 0.00001 3.13927 D74 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00070 D75 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D76 -3.13867 0.00000 0.00000 -0.00001 -0.00001 -3.13867 D77 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14121 D78 0.00130 0.00000 0.00000 -0.00001 -0.00001 0.00129 D79 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D80 -3.13921 0.00000 0.00000 -0.00001 -0.00001 -3.13922 D81 3.13901 0.00000 0.00000 0.00001 0.00001 3.13901 D82 0.00148 0.00000 0.00000 -0.00001 -0.00001 0.00147 Item Value Threshold Converged? Maximum Force 0.011245 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029112 0.001800 NO RMS Displacement 0.008470 0.001200 NO Predicted change in Energy=-3.826412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362571 0.690044 0.309572 2 6 0 0.447008 -0.185434 0.953144 3 6 0 1.523082 0.089078 1.990741 4 1 0 2.431990 0.424725 1.462789 5 6 0 1.902286 -1.233397 2.701022 6 1 0 2.206615 -1.993970 1.970006 7 1 0 2.730676 -1.096568 3.402846 8 1 0 1.053000 -1.644897 3.260693 9 14 0 1.135394 1.444093 3.303179 10 6 0 -0.407194 0.965244 4.289491 11 1 0 -0.685255 1.751885 5.000673 12 1 0 -1.254044 0.812128 3.610860 13 1 0 -0.270032 0.037026 4.855843 14 6 0 0.889135 3.169489 2.549192 15 1 0 0.902867 3.922018 3.346881 16 1 0 1.683606 3.429557 1.839686 17 1 0 -0.068121 3.263935 2.025776 18 6 0 2.640057 1.559480 4.455438 19 6 0 3.848369 2.119776 3.996915 20 6 0 4.971664 2.210826 4.819588 21 6 0 4.913638 1.742742 6.133912 22 6 0 3.728369 1.185772 6.614962 23 6 0 2.609634 1.096459 5.783284 24 1 0 1.696691 0.660334 6.182181 25 1 0 3.673533 0.821291 7.637927 26 1 0 5.786215 1.813424 6.778403 27 1 0 5.890719 2.648337 4.437176 28 1 0 3.918854 2.496991 2.977938 29 6 0 -1.381712 0.303670 -0.727349 30 1 0 -2.387870 0.646161 -0.448975 31 1 0 -1.156041 0.759714 -1.701422 32 1 0 -1.421036 -0.782460 -0.865595 33 1 0 -0.278632 1.757464 0.510214 34 1 0 0.322982 -1.244307 0.704424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596763 1.519836 0.000000 4 H 3.034777 2.138267 1.103406 0.000000 5 C 3.814215 2.504224 1.548301 2.136159 0.000000 6 H 4.069605 2.720483 2.192427 2.481562 1.097940 7 H 4.725305 3.470784 2.204105 2.483418 1.094307 8 H 4.020560 2.796791 2.200096 3.068779 1.097201 9 Si 3.431351 2.941411 1.925841 2.471297 2.849503 10 C 3.989672 3.631106 3.126961 4.042694 3.562436 11 H 4.820587 4.627927 4.086731 4.898489 4.571178 12 H 3.421715 3.309405 3.295455 4.283823 3.869677 13 H 4.593862 3.974253 3.380351 4.354773 3.313033 14 C 3.567956 3.741437 3.194165 3.330826 4.520501 15 H 4.612183 4.775871 4.112811 4.256651 5.290961 16 H 3.746067 3.922154 3.347743 3.119478 4.746879 17 H 3.107567 3.648841 3.551461 3.824739 4.956254 18 C 5.192292 4.485560 3.079683 3.207322 3.379710 19 C 5.776906 5.113491 3.681769 3.361714 4.087829 20 C 7.148922 6.415915 4.939323 4.572549 5.076621 21 C 7.929029 7.106969 5.603244 5.451160 5.450723 22 C 7.532561 6.686083 5.239221 5.366999 4.950341 23 C 6.241851 5.445223 4.071707 4.376010 3.927965 24 H 6.223260 5.442412 4.233750 4.782137 3.968243 25 H 8.367326 7.490680 6.086977 6.311183 5.633124 26 H 8.995294 8.150841 6.638477 6.437007 6.402582 27 H 7.744395 7.057105 5.622375 5.074863 5.830067 28 H 5.358715 4.832071 3.537277 2.966602 4.249591 29 C 1.504373 2.531303 3.983954 4.399509 4.990085 30 H 2.163136 3.270172 4.643071 5.189887 5.644525 31 H 2.162995 3.241881 4.610805 4.795666 5.719036 32 H 2.160933 2.674666 4.193574 4.660952 4.895771 33 H 1.089352 2.120753 2.867342 3.167186 4.301313 34 H 2.089881 1.094740 2.207435 2.794405 2.545727 6 7 8 9 10 6 H 0.000000 7 H 1.770029 0.000000 8 H 1.765942 1.770726 0.000000 9 Si 3.839941 3.001636 3.090381 0.000000 10 C 4.579187 3.857906 3.162820 1.892534 0.000000 11 H 5.619545 4.726026 4.193708 2.508183 1.096313 12 H 4.747921 4.423165 3.388516 2.490675 1.095965 13 H 4.311239 3.521432 2.669041 2.523058 1.095972 14 C 5.360272 4.724325 4.869435 1.898982 3.093187 15 H 6.212444 5.341369 5.569606 2.489195 3.368573 16 H 5.450245 4.901595 5.307260 2.526740 4.055346 17 H 5.729145 5.361304 5.184454 2.528247 3.243972 18 C 4.358010 2.858453 3.770172 1.898690 3.109082 19 C 4.870998 3.456447 4.746459 2.880633 4.419091 20 C 5.783246 4.238873 5.714253 4.195753 5.546584 21 C 6.215232 4.503968 5.885237 4.730472 5.684862 22 C 5.831133 4.064745 5.140175 4.214042 4.749666 23 C 4.924862 3.238905 4.037525 2.906055 3.368959 24 H 5.004775 3.446815 3.776708 3.036113 2.846327 25 H 6.496374 4.743741 5.666521 5.061627 5.280633 26 H 7.101441 5.403587 6.836490 5.817536 6.728478 27 H 6.419546 5.007996 6.574154 5.034805 6.520607 28 H 4.910848 3.808672 5.044632 2.993664 4.772956 29 C 5.042912 5.994240 5.062530 4.886874 5.153256 30 H 5.825037 6.638761 5.554293 5.208527 5.145673 31 H 5.689430 6.678765 5.940084 5.546628 6.041031 32 H 4.761117 5.962798 4.887832 5.373225 5.536899 33 H 4.730825 5.056556 4.573230 3.146161 3.863558 34 H 2.389930 3.619434 2.688477 3.826361 4.274106 11 12 13 14 15 11 H 0.000000 12 H 1.771509 0.000000 13 H 1.770347 1.766082 0.000000 14 C 3.240071 3.358200 4.059141 0.000000 15 H 3.156998 3.793859 4.329644 1.096720 0.000000 16 H 4.291611 4.314833 4.941980 1.096458 1.767401 17 H 3.393694 3.151231 4.296857 1.095091 1.766694 18 C 3.375203 4.054118 3.308596 3.048217 3.135014 19 C 4.657963 5.281439 4.694340 3.457581 3.513773 20 C 5.678393 6.494369 5.674689 4.768729 4.653187 21 C 5.712435 6.728458 5.604763 5.575164 5.348184 22 C 4.733549 5.829981 4.516782 5.341055 5.113791 23 C 3.449399 4.441653 3.205467 4.209147 4.102791 24 H 2.874214 3.916831 2.452689 4.488497 4.394048 25 H 5.178817 6.363833 4.889455 6.257966 5.975297 26 H 6.711485 7.784675 6.597723 6.611092 6.329976 27 H 6.660674 7.423079 6.704407 5.371399 5.262097 28 H 5.083744 5.477064 5.208140 3.132934 3.356038 29 C 5.949169 4.369770 5.699031 4.909723 5.908561 30 H 5.815513 4.218456 5.744334 5.108322 5.997392 31 H 6.791474 5.313445 6.656201 5.296931 6.302748 32 H 6.432525 4.754918 5.893320 5.711003 6.728862 33 H 4.508835 3.385129 4.673807 2.741337 3.758712 34 H 5.333991 3.894010 4.384947 4.817187 5.831789 16 17 18 19 20 16 H 0.000000 17 H 1.769353 0.000000 18 C 3.354720 4.017792 0.000000 19 C 3.324960 4.531378 1.408614 0.000000 20 C 4.601787 5.857803 2.448111 1.395304 0.000000 21 C 5.631947 6.633908 2.831966 2.417377 1.396394 22 C 5.658523 6.308147 2.446962 2.782253 2.412444 23 C 4.674702 5.097763 1.406588 2.402656 2.783830 24 H 5.150342 5.212388 2.163341 3.396333 3.871193 25 H 6.662017 7.173753 3.426548 3.869574 3.399851 26 H 6.620741 7.678847 3.919052 3.403788 2.158327 27 H 5.005703 6.457676 3.428228 2.155087 1.087343 28 H 2.676122 4.170226 2.167315 1.088841 2.140555 29 C 5.075136 4.250692 6.679293 7.278094 8.647030 30 H 5.437112 4.284667 7.082900 7.799241 9.185243 31 H 5.266033 4.620249 7.277150 7.704864 9.065212 32 H 5.890537 5.154000 7.091583 7.735218 9.063536 33 H 2.900650 2.147254 4.911491 5.414840 6.807485 34 H 4.998512 4.714147 5.224956 5.880978 7.105123 21 22 23 24 25 21 C 0.000000 22 C 1.395166 0.000000 23 C 2.418483 1.396865 0.000000 24 H 3.394509 2.142685 1.087561 0.000000 25 H 2.156153 1.087342 2.155760 2.460287 0.000000 26 H 1.087085 2.157636 3.405139 4.290607 2.487275 27 H 2.157244 3.399647 3.871156 4.958535 4.301025 28 H 3.393915 3.870856 3.397869 4.310277 4.958191 29 C 9.422275 8.988912 7.677740 7.572672 9.787813 30 H 9.891861 9.359421 8.001179 7.788200 10.107882 31 H 9.959910 9.654078 8.385376 8.384459 10.514372 32 H 9.772300 9.292418 7.999014 7.840473 10.041740 33 H 7.654141 7.324673 6.048494 6.105473 8.203678 34 H 7.712064 7.241298 6.041754 5.959912 7.972852 26 27 28 29 30 26 H 0.000000 27 H 2.487839 0.000000 28 H 4.289270 2.457750 0.000000 29 C 10.487842 9.222691 6.829041 0.000000 30 H 10.973293 9.819278 7.412427 1.098702 0.000000 31 H 11.009662 9.534470 7.118223 1.098964 1.760375 32 H 10.821912 9.661858 7.351324 1.095598 1.774626 33 H 8.722139 7.367196 4.924983 2.204963 2.569810 34 H 8.722950 7.751504 5.665375 2.711491 3.500416 31 32 33 34 31 H 0.000000 32 H 1.774015 0.000000 33 H 2.580055 3.106307 0.000000 34 H 3.462903 2.391623 3.067619 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2630623 0.3020404 0.2979999 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5361239262 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000257 0.000736 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936953656 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011288694 -0.011128138 0.007121601 2 6 -0.012027423 0.011418631 -0.006409760 3 6 0.000566430 -0.001386268 -0.001256168 4 1 -0.000475795 0.001469904 0.000055294 5 6 -0.000105877 -0.000058831 -0.000103513 6 1 -0.000000464 -0.000023384 -0.000010231 7 1 -0.000001419 0.000051863 -0.000054228 8 1 0.000021881 0.000023124 0.000000062 9 14 -0.000168820 0.000117786 -0.000030983 10 6 -0.000032804 -0.000039920 -0.000066810 11 1 0.000085209 -0.000055400 0.000096197 12 1 0.000007121 0.000115783 -0.000002213 13 1 -0.000041892 -0.000075847 -0.000089063 14 6 0.000000656 -0.000039553 -0.000041966 15 1 0.000060412 -0.000006007 -0.000003180 16 1 -0.000029506 -0.000020366 -0.000043849 17 1 -0.000031485 -0.000019719 0.000041001 18 6 -0.000018269 -0.000035464 0.000020985 19 6 0.000024537 -0.000057354 -0.000023005 20 6 -0.000000973 0.000011717 0.000001590 21 6 0.000003949 0.000000548 0.000002508 22 6 -0.000005227 0.000004384 0.000008473 23 6 -0.000046755 0.000107867 0.000048631 24 1 0.000004363 -0.000018735 -0.000006969 25 1 -0.000001388 -0.000002906 0.000000150 26 1 -0.000002599 0.000002713 0.000002526 27 1 -0.000001674 0.000001140 0.000002328 28 1 0.000001916 -0.000006339 -0.000002774 29 6 0.000818970 -0.000567373 0.000730907 30 1 0.000025427 0.000002770 0.000127456 31 1 0.000078851 0.000071662 0.000015667 32 1 -0.000021582 0.000001265 -0.000078493 33 1 0.000466165 -0.000578456 0.000299076 34 1 -0.000440631 0.000718905 -0.000351247 ------------------------------------------------------------------- Cartesian Forces: Max 0.012027423 RMS 0.002480380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019346807 RMS 0.001477393 Search for a local minimum. Step number 102 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846952 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05858 -0.00048 0.00000 -0.00123 -0.00123 2.05734 R4 2.87207 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08514 0.00003 0.00000 0.00007 0.00007 2.08521 R7 2.92586 -0.00009 0.00000 -0.00023 -0.00023 2.92564 R8 3.63931 -0.00004 0.00000 -0.00011 -0.00011 3.63920 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06794 -0.00003 0.00000 -0.00008 -0.00008 2.06786 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57637 -0.00004 0.00000 -0.00009 -0.00009 3.57628 R13 3.58855 -0.00006 0.00000 -0.00015 -0.00015 3.58841 R14 3.58800 0.00000 0.00000 0.00001 0.00001 3.58801 R15 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07107 -0.00002 0.00000 -0.00006 -0.00006 2.07102 R17 2.07109 0.00001 0.00000 0.00003 0.00003 2.07112 R18 2.07250 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R19 2.07200 0.00000 0.00000 0.00001 0.00001 2.07202 R20 2.06942 0.00001 0.00000 0.00001 0.00001 2.06944 R21 2.66189 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65807 0.00001 0.00000 0.00002 0.00002 2.65809 R23 2.63674 0.00000 0.00000 0.00000 0.00000 2.63675 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63880 0.00000 0.00000 0.00001 0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07625 0.00001 0.00000 0.00003 0.00003 2.07628 R33 2.07674 0.00003 0.00000 0.00008 0.00008 2.07682 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17267 -0.00082 0.00000 -0.00212 -0.00212 2.17055 A2 2.09391 -0.00025 0.00000 -0.00064 -0.00064 2.09326 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25309 -0.00047 0.00000 -0.00122 -0.00122 2.25187 A5 2.03682 -0.00050 0.00000 -0.00130 -0.00130 2.03551 A6 1.99328 0.00098 0.00000 0.00253 0.00253 1.99580 A7 1.88757 0.00007 0.00000 0.00016 0.00016 1.88773 A8 1.90956 0.00004 0.00000 -0.00025 -0.00025 1.90931 A9 2.03735 -0.00026 0.00000 -0.00034 -0.00034 2.03700 A10 1.85207 0.00040 0.00000 0.00000 0.00000 1.85207 A11 1.85237 -0.00040 0.00000 -0.00008 -0.00008 1.85229 A12 1.91521 0.00020 0.00000 0.00055 0.00055 1.91576 A13 1.93279 0.00003 0.00000 0.00008 0.00008 1.93287 A14 1.95284 -0.00009 0.00000 -0.00024 -0.00024 1.95259 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87947 0.00002 0.00000 0.00006 0.00006 1.87953 A17 1.86959 0.00000 0.00000 -0.00001 -0.00001 1.86959 A18 1.88148 0.00004 0.00000 0.00010 0.00010 1.88158 A19 1.91902 0.00002 0.00000 0.00004 0.00004 1.91906 A20 1.97665 -0.00007 0.00000 -0.00017 -0.00017 1.97648 A21 1.87214 0.00001 0.00000 0.00004 0.00004 1.87217 A22 1.90828 0.00003 0.00000 0.00008 0.00008 1.90836 A23 1.92308 -0.00002 0.00000 -0.00005 -0.00005 1.92303 A24 1.86346 0.00002 0.00000 0.00006 0.00006 1.86353 A25 1.94256 -0.00001 0.00000 -0.00002 -0.00002 1.94255 A26 1.92033 -0.00004 0.00000 -0.00011 -0.00011 1.92022 A27 1.96232 0.00001 0.00000 0.00003 0.00003 1.96235 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87377 0.00001 0.00000 0.00003 0.00003 1.87381 A31 1.91031 0.00000 0.00000 -0.00001 -0.00001 1.91030 A32 1.95894 0.00001 0.00000 0.00002 0.00002 1.95896 A33 1.96221 -0.00005 0.00000 -0.00012 -0.00012 1.96208 A34 1.87426 0.00000 0.00000 0.00000 0.00000 1.87427 A35 1.87487 0.00003 0.00000 0.00007 0.00007 1.87495 A36 1.87930 0.00001 0.00000 0.00004 0.00004 1.87934 A37 2.10182 0.00000 0.00000 -0.00001 -0.00001 2.10181 A38 2.13619 0.00000 0.00000 0.00000 0.00000 2.13620 A39 2.04517 0.00000 0.00000 0.00001 0.00001 2.04517 A40 2.12305 0.00000 0.00000 0.00000 0.00000 2.12305 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08708 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 -0.00001 -0.00001 2.12196 A53 2.09025 0.00000 0.00000 0.00000 0.00000 2.09026 A54 2.07095 0.00000 0.00000 0.00001 0.00001 2.07096 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94434 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88402 0.00002 0.00000 0.00005 0.00005 1.88407 A60 1.88275 0.00001 0.00000 0.00003 0.00003 1.88277 D1 3.11914 -0.00028 0.00000 0.00003 0.00003 3.11918 D2 -0.02319 0.00030 0.00000 0.00001 0.00001 -0.02318 D3 0.00988 -0.00029 0.00000 0.00000 0.00000 0.00988 D4 -3.13245 0.00029 0.00000 -0.00002 -0.00002 -3.13247 D5 2.15193 -0.00001 0.00000 -0.00002 -0.00002 2.15191 D6 -2.05856 -0.00006 0.00000 -0.00015 -0.00015 -2.05871 D7 0.04571 -0.00003 0.00000 -0.00007 -0.00007 0.04564 D8 -1.02069 -0.00002 0.00000 -0.00004 -0.00004 -1.02074 D9 1.05200 -0.00007 0.00000 -0.00017 -0.00017 1.05183 D10 -3.12692 -0.00004 0.00000 -0.00009 -0.00009 -3.12701 D11 -1.39626 0.00114 0.00000 0.00000 0.00000 -1.39626 D12 2.87692 0.00061 0.00000 0.00005 0.00005 2.87697 D13 0.68950 0.00050 0.00000 -0.00021 -0.00021 0.68929 D14 1.74605 0.00057 0.00000 0.00002 0.00002 1.74607 D15 -0.26395 0.00005 0.00000 0.00007 0.00007 -0.26388 D16 -2.45137 -0.00006 0.00000 -0.00019 -0.00019 -2.45156 D17 0.96658 0.00015 0.00000 0.00009 0.00009 0.96667 D18 3.06356 0.00014 0.00000 0.00006 0.00006 3.06362 D19 -1.11220 0.00013 0.00000 0.00003 0.00003 -1.11217 D20 -1.06605 -0.00016 0.00000 0.00003 0.00003 -1.06602 D21 1.03093 -0.00017 0.00000 0.00000 0.00000 1.03094 D22 3.13836 -0.00018 0.00000 -0.00003 -0.00003 3.13833 D23 -3.06032 0.00000 0.00000 -0.00013 -0.00013 -3.06045 D24 -0.96333 -0.00001 0.00000 -0.00016 -0.00016 -0.96350 D25 1.14409 -0.00002 0.00000 -0.00019 -0.00019 1.14390 D26 1.04619 0.00011 0.00000 -0.00009 -0.00009 1.04610 D27 -1.09432 0.00010 0.00000 -0.00010 -0.00010 -1.09442 D28 3.13738 0.00010 0.00000 -0.00011 -0.00011 3.13728 D29 -3.13245 -0.00027 0.00000 -0.00017 -0.00017 -3.13262 D30 1.01022 -0.00027 0.00000 -0.00018 -0.00018 1.01004 D31 -1.04127 -0.00027 0.00000 -0.00018 -0.00018 -1.04145 D32 -1.13838 0.00008 0.00000 0.00005 0.00005 -1.13833 D33 3.00429 0.00008 0.00000 0.00004 0.00004 3.00433 D34 0.95281 0.00007 0.00000 0.00004 0.00004 0.95284 D35 -3.07880 -0.00006 0.00000 -0.00015 -0.00015 -3.07895 D36 -0.99404 -0.00006 0.00000 -0.00014 -0.00014 -0.99418 D37 1.09349 -0.00006 0.00000 -0.00015 -0.00015 1.09334 D38 -0.89844 -0.00011 0.00000 -0.00028 -0.00028 -0.89872 D39 1.18632 -0.00011 0.00000 -0.00027 -0.00027 1.18605 D40 -3.00934 -0.00011 0.00000 -0.00028 -0.00028 -3.00962 D41 1.14446 -0.00007 0.00000 -0.00019 -0.00019 1.14427 D42 -3.05397 -0.00007 0.00000 -0.00018 -0.00018 -3.05415 D43 -0.96644 -0.00007 0.00000 -0.00019 -0.00019 -0.96663 D44 -2.91644 0.00003 0.00000 0.00009 0.00009 -2.91635 D45 -0.83722 0.00004 0.00000 0.00011 0.00011 -0.83711 D46 1.28468 0.00003 0.00000 0.00008 0.00008 1.28476 D47 1.22029 0.00004 0.00000 0.00009 0.00009 1.22038 D48 -2.98367 0.00004 0.00000 0.00011 0.00011 -2.98356 D49 -0.86177 0.00003 0.00000 0.00008 0.00008 -0.86169 D50 -0.85990 0.00003 0.00000 0.00008 0.00008 -0.85982 D51 1.21933 0.00004 0.00000 0.00009 0.00009 1.21942 D52 -2.94196 0.00003 0.00000 0.00007 0.00007 -2.94189 D53 1.24320 -0.00008 0.00000 -0.00022 -0.00022 1.24298 D54 -1.89528 -0.00010 0.00000 -0.00027 -0.00027 -1.89555 D55 -2.95140 -0.00007 0.00000 -0.00017 -0.00017 -2.95157 D56 0.19331 -0.00009 0.00000 -0.00022 -0.00022 0.19309 D57 -0.88084 -0.00003 0.00000 -0.00007 -0.00007 -0.88091 D58 2.26387 -0.00005 0.00000 -0.00012 -0.00012 2.26375 D59 -3.13568 -0.00002 0.00000 -0.00005 -0.00005 -3.13573 D60 0.00883 -0.00002 0.00000 -0.00005 -0.00005 0.00878 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D63 3.13779 0.00002 0.00000 0.00005 0.00005 3.13784 D64 -0.00790 0.00002 0.00000 0.00006 0.00006 -0.00784 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D67 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D68 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D72 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D73 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D74 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D75 0.00202 0.00000 0.00000 0.00000 0.00000 0.00201 D76 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13868 D77 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D78 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D79 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D80 -3.13922 0.00000 0.00000 -0.00001 -0.00001 -3.13923 D81 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D82 0.00147 0.00000 0.00000 -0.00001 -0.00001 0.00146 Item Value Threshold Converged? Maximum Force 0.019347 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029226 0.001800 NO RMS Displacement 0.008464 0.001200 NO Predicted change in Energy=-1.435771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349936 0.682106 0.322318 2 6 0 0.443056 -0.178930 0.950683 3 6 0 1.518969 0.093112 1.986868 4 1 0 2.427819 0.428996 1.458891 5 6 0 1.897622 -1.230743 2.694606 6 1 0 2.200980 -1.990367 1.962156 7 1 0 2.726537 -1.095461 3.396046 8 1 0 1.048431 -1.642559 3.254128 9 14 0 1.132637 1.446749 3.301044 10 6 0 -0.409828 0.967758 4.287385 11 1 0 -0.686987 1.753689 4.999710 12 1 0 -1.256994 0.816168 3.608852 13 1 0 -0.273128 0.038693 4.852485 14 6 0 0.887254 3.173018 2.548967 15 1 0 0.901840 3.924706 3.347420 16 1 0 1.681589 3.433290 1.839372 17 1 0 -0.070190 3.268529 2.026072 18 6 0 2.637771 1.559840 4.452921 19 6 0 3.846354 2.119709 3.994553 20 6 0 4.969979 2.209142 4.816957 21 6 0 4.912030 1.739818 6.130850 22 6 0 3.726502 1.183234 6.611743 23 6 0 2.607429 1.095541 5.780337 24 1 0 1.694297 0.659684 6.179094 25 1 0 3.671732 0.817795 7.634370 26 1 0 5.784864 1.809241 6.775129 27 1 0 5.889230 2.646355 4.434678 28 1 0 3.916789 2.497866 2.975919 29 6 0 -1.368769 0.296953 -0.713314 30 1 0 -2.374590 0.639402 -0.433613 31 1 0 -1.143460 0.754101 -1.687000 32 1 0 -1.408464 -0.789019 -0.852795 33 1 0 -0.263747 1.748166 0.525679 34 1 0 0.316256 -1.235951 0.698901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571080 1.518314 0.000000 4 H 3.011941 2.137086 1.103443 0.000000 5 C 3.786589 2.502667 1.548180 2.136079 0.000000 6 H 4.042073 2.719316 2.192403 2.481541 1.097970 7 H 4.698109 3.469022 2.203793 2.483097 1.094267 8 H 3.994372 2.795452 2.199979 3.068701 1.097170 9 Si 3.414017 2.939821 1.925784 2.471203 2.849901 10 C 3.975794 3.629860 3.126922 4.042633 3.562959 11 H 4.810394 4.626730 4.086683 4.898391 4.571711 12 H 3.412042 3.308512 3.295392 4.283699 3.870050 13 H 4.576275 3.972951 3.380286 4.354760 3.313619 14 C 3.562759 3.739970 3.193876 3.330355 4.520528 15 H 4.607889 4.774375 4.112549 4.256189 5.291163 16 H 3.741331 3.920697 3.347385 3.118879 4.746715 17 H 3.109762 3.647581 3.551089 3.824224 4.956074 18 C 5.172881 4.483946 3.079679 3.207352 3.380362 19 C 5.758547 5.111881 3.681659 3.361597 4.088148 20 C 7.129875 6.414359 4.939277 4.572538 5.077063 21 C 7.908608 7.105453 5.603310 5.451308 5.451483 22 C 7.511681 6.684618 5.239373 5.367246 4.951369 23 C 6.221487 5.443744 4.071856 4.376235 3.929015 24 H 6.203323 5.441063 4.233970 4.782425 3.969473 25 H 8.346157 7.489292 6.087186 6.311499 5.634292 26 H 8.974685 8.149350 6.638554 6.437174 6.403345 27 H 7.726382 7.055585 5.622278 5.074776 5.830324 28 H 5.342614 4.830491 3.537033 2.966248 4.249553 29 C 1.502962 2.505605 3.958733 4.376070 4.961560 30 H 2.161592 3.244236 4.617030 5.166138 5.615603 31 H 2.161532 3.216356 4.585057 4.770363 5.690892 32 H 2.159996 2.655724 4.172734 4.641609 4.869228 33 H 1.088700 2.096162 2.837667 3.139367 4.271961 34 H 2.065083 1.093968 2.207213 2.794340 2.546288 6 7 8 9 10 6 H 0.000000 7 H 1.770058 0.000000 8 H 1.765937 1.770733 0.000000 9 Si 3.840279 3.002061 3.090811 0.000000 10 C 4.579685 3.858515 3.163525 1.892486 0.000000 11 H 5.620057 4.726683 4.194429 2.508129 1.096318 12 H 4.748245 4.423587 3.389122 2.490525 1.095936 13 H 4.311879 3.522146 2.669807 2.523048 1.095987 14 C 5.360109 4.724449 4.869601 1.898904 3.093169 15 H 6.212472 5.341718 5.569975 2.489114 3.368612 16 H 5.449852 4.901503 5.307227 2.526693 4.055322 17 H 5.728724 5.361242 5.184420 2.528088 3.243831 18 C 4.358746 2.859281 3.770738 1.898694 3.108991 19 C 4.871408 3.456808 4.746711 2.880640 4.419031 20 C 5.783867 4.239389 5.714593 4.195763 5.546514 21 C 6.216275 4.504924 5.885865 4.730486 5.684771 22 C 5.832462 4.066090 5.141084 4.214060 4.749558 23 C 4.926107 3.240296 4.038489 2.906071 3.368839 24 H 5.006203 3.448392 3.777948 3.036134 2.846194 25 H 6.497915 4.745244 5.667589 5.061650 5.280524 26 H 7.102531 5.404522 6.837117 5.817549 6.728386 27 H 6.419949 5.008251 6.574330 5.034815 6.520546 28 H 4.910799 3.808570 5.044601 2.993669 4.772922 29 C 5.013290 5.966337 5.034397 4.867662 5.135809 30 H 5.795795 6.610411 5.524840 5.186532 5.124053 31 H 5.659834 6.650948 5.912961 5.526388 6.023050 32 H 4.732365 5.936732 4.861243 5.358193 5.523132 33 H 4.702655 5.026630 4.545685 3.121440 3.844581 34 H 2.391055 3.619915 2.688977 3.825507 4.273259 11 12 13 14 15 11 H 0.000000 12 H 1.771536 0.000000 13 H 1.770358 1.766092 0.000000 14 C 3.240197 3.357961 4.059148 0.000000 15 H 3.157174 3.793668 4.329765 1.096711 0.000000 16 H 4.291730 4.314586 4.941969 1.096464 1.767401 17 H 3.393774 3.150837 4.296701 1.095098 1.766740 18 C 3.374992 4.053973 3.308606 3.048228 3.134993 19 C 4.657842 5.281301 4.694338 3.457666 3.513824 20 C 5.678213 6.494235 5.674706 4.768803 4.653220 21 C 5.712150 6.728332 5.604812 5.575192 5.348162 22 C 4.733176 5.829865 4.516858 5.341041 5.113725 23 C 3.449016 4.441526 3.205534 4.209117 4.102717 24 H 2.873727 3.916727 2.452811 4.488429 4.393942 25 H 5.178393 6.363736 4.889561 6.257932 5.975210 26 H 6.711188 7.784553 6.597778 6.611121 6.329953 27 H 6.660536 7.422944 6.704411 5.371503 5.262164 28 H 5.083727 5.476928 5.208113 3.133081 3.356158 29 C 5.935112 4.354675 5.678490 4.899374 5.899646 30 H 5.797468 4.197831 5.720125 5.094568 5.985351 31 H 6.776403 5.297432 6.635824 5.283784 6.291373 32 H 6.421660 4.744035 5.875740 5.704389 6.722984 33 H 4.494009 3.370625 4.652272 2.729231 3.749419 34 H 5.333048 3.892829 4.384558 4.815370 5.830089 16 17 18 19 20 16 H 0.000000 17 H 1.769387 0.000000 18 C 3.354808 4.017744 0.000000 19 C 3.325133 4.531448 1.408626 0.000000 20 C 4.601963 5.857870 2.448124 1.395306 0.000000 21 C 5.632084 6.633903 2.831976 2.417384 1.396401 22 C 5.658617 6.308066 2.446973 2.782271 2.412463 23 C 4.674768 5.097649 1.406601 2.402682 2.783856 24 H 5.150363 5.212205 2.163353 3.396357 3.871218 25 H 6.662093 7.173638 3.426561 3.869591 3.399869 26 H 6.620883 7.678849 3.919061 3.403794 2.158331 27 H 5.005909 6.457799 3.428241 2.155089 1.087343 28 H 2.676355 4.170387 2.167329 1.088843 2.140559 29 C 5.065323 4.245092 6.658621 7.258372 8.626708 30 H 5.424468 4.274648 7.060396 7.778182 9.163802 31 H 5.253023 4.610982 7.255726 7.683956 9.043934 32 H 5.884224 5.151946 7.073881 7.718200 9.045419 33 H 2.889596 2.144795 4.886461 5.391109 6.783764 34 H 4.996660 4.711800 5.224801 5.880763 7.105223 21 22 23 24 25 21 C 0.000000 22 C 1.395178 0.000000 23 C 2.418500 1.396872 0.000000 24 H 3.394528 2.142696 1.087560 0.000000 25 H 2.156163 1.087341 2.155765 2.460300 0.000000 26 H 1.087085 2.157646 3.405154 4.290626 2.487285 27 H 2.157250 3.399666 3.871181 4.958560 4.301042 28 H 3.393925 3.870876 3.397896 4.310303 4.958211 29 C 9.400685 8.966813 7.656069 7.551108 9.765334 30 H 9.869038 9.335744 7.977578 7.764287 10.083758 31 H 9.937775 9.631709 8.363424 8.362847 10.491810 32 H 9.752690 9.272378 7.979813 7.821339 10.021089 33 H 7.629330 7.299411 6.023371 6.081104 8.178451 34 H 7.712484 7.241819 6.042046 5.960281 7.973571 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289278 2.457754 0.000000 29 C 10.466052 9.203264 6.811136 0.000000 30 H 10.950396 9.798921 7.393257 1.098718 0.000000 31 H 10.987385 9.513900 7.098567 1.099005 1.760630 32 H 10.801859 9.644455 7.336279 1.095612 1.774683 33 H 8.697416 7.344804 4.903326 2.205039 2.570070 34 H 8.723498 7.751540 5.664807 2.680196 3.469897 31 32 33 34 31 H 0.000000 32 H 1.774076 0.000000 33 H 2.580312 3.106103 0.000000 34 H 3.432725 2.362661 3.044891 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638641 0.3029927 0.2989558 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6271168485 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000308 -0.000735 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937178998 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004930650 0.006713177 -0.005864303 2 6 0.004207795 -0.006551476 0.006559608 3 6 0.001613267 -0.001811952 -0.000366718 4 1 -0.000488250 0.001403504 0.000080588 5 6 0.000121089 0.000058175 0.000064423 6 1 -0.000020113 0.000007727 -0.000000170 7 1 0.000018665 -0.000033162 0.000011488 8 1 -0.000001204 -0.000001344 0.000016723 9 14 0.000048560 -0.000028035 0.000027420 10 6 -0.000023030 -0.000024850 -0.000048518 11 1 0.000064631 -0.000061401 0.000086372 12 1 -0.000052356 0.000117469 0.000018340 13 1 -0.000039087 -0.000067626 -0.000108136 14 6 -0.000023733 0.000005847 -0.000008321 15 1 0.000054946 0.000012475 -0.000005837 16 1 -0.000035475 -0.000026610 -0.000041415 17 1 -0.000023008 0.000038343 0.000052639 18 6 -0.000023652 -0.000018362 0.000035188 19 6 0.000014947 -0.000056834 -0.000014339 20 6 -0.000006065 0.000007054 0.000006062 21 6 -0.000004753 -0.000002042 0.000000895 22 6 -0.000001795 0.000006121 -0.000000150 23 6 -0.000036730 0.000116790 0.000035470 24 1 0.000004253 -0.000018894 -0.000006193 25 1 -0.000000790 -0.000003175 0.000000357 26 1 -0.000002660 0.000002601 0.000003027 27 1 -0.000001150 0.000000912 0.000002494 28 1 0.000001924 -0.000008008 -0.000000622 29 6 -0.000488084 0.000329099 -0.000411111 30 1 -0.000022402 -0.000052194 -0.000048751 31 1 -0.000074931 0.000007847 0.000003960 32 1 0.000056764 0.000004582 0.000001123 33 1 -0.000221878 0.000344324 -0.000221715 34 1 0.000314953 -0.000410080 0.000140125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006713177 RMS 0.001457940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011244318 RMS 0.000866111 Search for a local minimum. Step number 103 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846301 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05734 0.00028 0.00000 0.00123 0.00123 2.05858 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08521 -0.00002 0.00000 -0.00007 -0.00007 2.08514 R7 2.92564 0.00005 0.00000 0.00022 0.00022 2.92585 R8 3.63920 0.00002 0.00000 0.00011 0.00011 3.63931 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06786 0.00002 0.00000 0.00008 0.00008 2.06794 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57628 0.00002 0.00000 0.00009 0.00009 3.57637 R13 3.58841 0.00003 0.00000 0.00015 0.00015 3.58856 R14 3.58801 0.00000 0.00000 -0.00001 -0.00001 3.58800 R15 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 R16 2.07102 0.00001 0.00000 0.00005 0.00005 2.07107 R17 2.07112 -0.00001 0.00000 -0.00002 -0.00002 2.07109 R18 2.07248 0.00000 0.00000 0.00002 0.00002 2.07250 R19 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07201 R20 2.06944 0.00000 0.00000 -0.00001 -0.00001 2.06942 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65809 -0.00001 0.00000 -0.00003 -0.00003 2.65806 R23 2.63675 0.00000 0.00000 -0.00001 -0.00001 2.63674 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63882 0.00000 0.00000 -0.00001 -0.00001 2.63880 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 -0.00001 0.00000 -0.00003 -0.00003 2.07625 R33 2.07682 -0.00002 0.00000 -0.00008 -0.00008 2.07674 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17055 0.00048 0.00000 0.00213 0.00213 2.17268 A2 2.09326 0.00014 0.00000 0.00064 0.00064 2.09391 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25187 0.00027 0.00000 0.00122 0.00122 2.25308 A5 2.03551 0.00029 0.00000 0.00131 0.00131 2.03682 A6 1.99580 -0.00057 0.00000 -0.00253 -0.00253 1.99328 A7 1.88773 -0.00003 0.00000 -0.00018 -0.00018 1.88755 A8 1.90931 0.00020 0.00000 0.00027 0.00027 1.90958 A9 2.03700 -0.00005 0.00000 0.00032 0.00032 2.03732 A10 1.85207 0.00040 0.00000 0.00004 0.00004 1.85210 A11 1.85229 -0.00036 0.00000 0.00004 0.00004 1.85233 A12 1.91576 -0.00013 0.00000 -0.00051 -0.00051 1.91525 A13 1.93287 -0.00002 0.00000 -0.00008 -0.00008 1.93279 A14 1.95259 0.00005 0.00000 0.00024 0.00024 1.95283 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87953 -0.00001 0.00000 -0.00005 -0.00005 1.87948 A17 1.86959 0.00000 0.00000 0.00000 0.00000 1.86959 A18 1.88158 -0.00002 0.00000 -0.00010 -0.00010 1.88148 A19 1.91906 0.00000 0.00000 -0.00001 -0.00001 1.91905 A20 1.97648 0.00003 0.00000 0.00012 0.00012 1.97660 A21 1.87217 0.00000 0.00000 -0.00002 -0.00002 1.87215 A22 1.90836 -0.00001 0.00000 -0.00004 -0.00004 1.90832 A23 1.92303 0.00000 0.00000 0.00002 0.00002 1.92305 A24 1.86353 -0.00001 0.00000 -0.00006 -0.00006 1.86346 A25 1.94255 0.00001 0.00000 0.00003 0.00003 1.94257 A26 1.92022 0.00003 0.00000 0.00012 0.00012 1.92035 A27 1.96235 -0.00001 0.00000 -0.00006 -0.00006 1.96229 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87381 -0.00001 0.00000 -0.00003 -0.00003 1.87378 A31 1.91030 0.00001 0.00000 0.00003 0.00003 1.91033 A32 1.95896 -0.00001 0.00000 -0.00005 -0.00005 1.95891 A33 1.96208 0.00003 0.00000 0.00013 0.00013 1.96222 A34 1.87427 0.00000 0.00000 -0.00001 -0.00001 1.87426 A35 1.87495 -0.00002 0.00000 -0.00007 -0.00007 1.87488 A36 1.87934 -0.00001 0.00000 -0.00004 -0.00004 1.87930 A37 2.10181 0.00000 0.00000 0.00002 0.00002 2.10183 A38 2.13620 0.00000 0.00000 -0.00002 -0.00002 2.13618 A39 2.04517 0.00000 0.00000 0.00000 0.00000 2.04517 A40 2.12305 0.00000 0.00000 0.00000 0.00000 2.12305 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12196 0.00000 0.00000 0.00001 0.00001 2.12197 A53 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09025 A54 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94434 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88407 -0.00001 0.00000 -0.00006 -0.00005 1.88402 A60 1.88277 -0.00001 0.00000 -0.00002 -0.00002 1.88275 D1 3.11918 -0.00031 0.00000 -0.00008 -0.00008 3.11910 D2 -0.02318 0.00031 0.00000 0.00008 0.00008 -0.02309 D3 0.00988 -0.00032 0.00000 -0.00011 -0.00011 0.00977 D4 -3.13247 0.00030 0.00000 0.00005 0.00005 -3.13242 D5 2.15191 -0.00006 0.00000 -0.00026 -0.00026 2.15165 D6 -2.05871 -0.00003 0.00000 -0.00013 -0.00013 -2.05884 D7 0.04564 -0.00005 0.00000 -0.00021 -0.00021 0.04543 D8 -1.02074 -0.00004 0.00000 -0.00017 -0.00017 -1.02091 D9 1.05183 -0.00001 0.00000 -0.00005 -0.00005 1.05178 D10 -3.12701 -0.00003 0.00000 -0.00012 -0.00012 -3.12713 D11 -1.39626 0.00113 0.00000 0.00000 0.00000 -1.39626 D12 2.87697 0.00057 0.00000 -0.00009 -0.00009 2.87688 D13 0.68929 0.00061 0.00000 0.00012 0.00012 0.68941 D14 1.74607 0.00053 0.00000 -0.00016 -0.00016 1.74591 D15 -0.26388 -0.00004 0.00000 -0.00025 -0.00025 -0.26413 D16 -2.45156 0.00000 0.00000 -0.00004 -0.00004 -2.45159 D17 0.96667 0.00008 0.00000 -0.00017 -0.00017 0.96650 D18 3.06362 0.00009 0.00000 -0.00013 -0.00013 3.06349 D19 -1.11217 0.00009 0.00000 -0.00011 -0.00011 -1.11228 D20 -1.06602 -0.00020 0.00000 -0.00011 -0.00011 -1.06613 D21 1.03094 -0.00019 0.00000 -0.00008 -0.00008 1.03086 D22 3.13833 -0.00018 0.00000 -0.00005 -0.00005 3.13828 D23 -3.06045 0.00007 0.00000 0.00007 0.00007 -3.06038 D24 -0.96350 0.00008 0.00000 0.00010 0.00010 -0.96339 D25 1.14390 0.00008 0.00000 0.00013 0.00013 1.14403 D26 1.04610 0.00011 0.00000 -0.00013 -0.00013 1.04597 D27 -1.09442 0.00011 0.00000 -0.00015 -0.00015 -1.09458 D28 3.13728 0.00011 0.00000 -0.00013 -0.00013 3.13715 D29 -3.13262 -0.00023 0.00000 -0.00014 -0.00014 -3.13275 D30 1.01004 -0.00024 0.00000 -0.00016 -0.00016 1.00989 D31 -1.04145 -0.00023 0.00000 -0.00013 -0.00013 -1.04158 D32 -1.13833 -0.00001 0.00000 -0.00032 -0.00032 -1.13865 D33 3.00433 -0.00002 0.00000 -0.00034 -0.00034 3.00399 D34 0.95284 -0.00001 0.00000 -0.00031 -0.00031 0.95253 D35 -3.07895 -0.00009 0.00000 -0.00042 -0.00042 -3.07936 D36 -0.99418 -0.00009 0.00000 -0.00041 -0.00041 -0.99459 D37 1.09334 -0.00009 0.00000 -0.00040 -0.00040 1.09293 D38 -0.89872 -0.00007 0.00000 -0.00031 -0.00031 -0.89903 D39 1.18605 -0.00007 0.00000 -0.00030 -0.00030 1.18575 D40 -3.00962 -0.00007 0.00000 -0.00029 -0.00029 -3.00992 D41 1.14427 -0.00009 0.00000 -0.00040 -0.00040 1.14387 D42 -3.05415 -0.00009 0.00000 -0.00039 -0.00039 -3.05454 D43 -0.96663 -0.00009 0.00000 -0.00038 -0.00038 -0.96702 D44 -2.91635 0.00005 0.00000 0.00020 0.00020 -2.91615 D45 -0.83711 0.00004 0.00000 0.00018 0.00018 -0.83693 D46 1.28476 0.00004 0.00000 0.00019 0.00019 1.28495 D47 1.22038 0.00004 0.00000 0.00017 0.00017 1.22055 D48 -2.98356 0.00003 0.00000 0.00014 0.00014 -2.98342 D49 -0.86169 0.00003 0.00000 0.00015 0.00015 -0.86154 D50 -0.85982 0.00004 0.00000 0.00020 0.00020 -0.85962 D51 1.21942 0.00004 0.00000 0.00018 0.00018 1.21960 D52 -2.94189 0.00004 0.00000 0.00018 0.00018 -2.94171 D53 1.24298 -0.00005 0.00000 -0.00022 -0.00022 1.24276 D54 -1.89555 -0.00007 0.00000 -0.00031 -0.00031 -1.89586 D55 -2.95157 -0.00005 0.00000 -0.00024 -0.00024 -2.95181 D56 0.19309 -0.00007 0.00000 -0.00033 -0.00033 0.19276 D57 -0.88091 -0.00007 0.00000 -0.00031 -0.00031 -0.88122 D58 2.26375 -0.00009 0.00000 -0.00040 -0.00040 2.26335 D59 -3.13573 -0.00002 0.00000 -0.00008 -0.00008 -3.13581 D60 0.00878 -0.00002 0.00000 -0.00009 -0.00009 0.00869 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D63 3.13784 0.00002 0.00000 0.00008 0.00008 3.13793 D64 -0.00784 0.00002 0.00000 0.00010 0.00010 -0.00774 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13673 0.00000 0.00000 0.00001 0.00001 3.13674 D67 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00267 D68 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14136 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D72 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D73 3.13927 0.00000 0.00000 0.00001 0.00001 3.13927 D74 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D75 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D76 -3.13868 0.00000 0.00000 -0.00001 -0.00001 -3.13868 D77 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D78 0.00129 0.00000 0.00000 -0.00001 -0.00001 0.00128 D79 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00167 D80 -3.13923 0.00000 0.00000 -0.00001 -0.00001 -3.13924 D81 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D82 0.00146 0.00000 0.00000 -0.00001 -0.00001 0.00145 Item Value Threshold Converged? Maximum Force 0.011244 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029106 0.001800 NO RMS Displacement 0.008470 0.001200 NO Predicted change in Energy=-3.818945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362841 0.689990 0.309749 2 6 0 0.447011 -0.185410 0.953083 3 6 0 1.523193 0.089194 1.990544 4 1 0 2.431939 0.425087 1.462468 5 6 0 1.902756 -1.233260 2.700659 6 1 0 2.207041 -1.993745 1.969532 7 1 0 2.731274 -1.096341 3.402312 8 1 0 1.053656 -1.644925 3.260491 9 14 0 1.135454 1.444086 3.303096 10 6 0 -0.407160 0.965190 4.289341 11 1 0 -0.684896 1.751528 5.000987 12 1 0 -1.254147 0.812688 3.610746 13 1 0 -0.270183 0.036627 4.855174 14 6 0 0.889286 3.169528 2.549175 15 1 0 0.903278 3.922063 3.346852 16 1 0 1.683670 3.429468 1.839523 17 1 0 -0.068049 3.264113 2.025925 18 6 0 2.640056 1.559378 4.455439 19 6 0 3.848556 2.119237 3.996876 20 6 0 4.971756 2.210340 4.819673 21 6 0 4.913439 1.742757 6.134163 22 6 0 3.727980 1.186225 6.615251 23 6 0 2.609341 1.096855 5.783450 24 1 0 1.696249 0.661061 6.182366 25 1 0 3.672922 0.822129 7.638342 26 1 0 5.785941 1.813487 6.778751 27 1 0 5.890964 2.647499 4.437228 28 1 0 3.919269 2.496058 2.977767 29 6 0 -1.382030 0.303559 -0.727103 30 1 0 -2.388274 0.645543 -0.448411 31 1 0 -1.156739 0.760031 -1.701062 32 1 0 -1.420942 -0.782539 -0.865714 33 1 0 -0.279149 1.757392 0.510589 34 1 0 0.323253 -1.244265 0.704150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596758 1.519835 0.000000 4 H 3.034753 2.138251 1.103407 0.000000 5 C 3.814220 2.504237 1.548294 2.136181 0.000000 6 H 4.069596 2.720468 2.192424 2.481621 1.097941 7 H 4.725301 3.470789 2.204097 2.483413 1.094306 8 H 4.020594 2.796844 2.200091 3.068795 1.097201 9 Si 3.431280 2.941390 1.925842 2.471264 2.849537 10 C 3.989343 3.630993 3.126996 4.042698 3.562696 11 H 4.820612 4.628009 4.086781 4.898492 4.571259 12 H 3.421412 3.309579 3.295772 4.283989 3.870425 13 H 4.593078 3.973662 3.380099 4.354632 3.313036 14 C 3.568047 3.741487 3.194114 3.330565 4.520465 15 H 4.612304 4.775945 4.112755 4.256354 5.290924 16 H 3.746086 3.922046 3.347535 3.119035 4.746639 17 H 3.107776 3.649039 3.551536 3.824590 4.956379 18 C 5.192299 4.485558 3.079697 3.207461 3.379599 19 C 5.776982 5.113373 3.681543 3.361573 4.087243 20 C 7.149042 6.415875 4.939212 4.572595 5.076156 21 C 7.929140 7.107067 5.603358 5.451499 5.450674 22 C 7.532625 6.686277 5.239512 5.367517 4.950695 23 C 6.241860 5.445395 4.072006 4.376486 3.928396 24 H 6.223208 5.442656 4.234188 4.782715 3.969053 25 H 8.367385 7.490950 6.087376 6.311823 5.633722 26 H 8.995430 8.150961 6.638609 6.437379 6.402548 27 H 7.744547 7.057001 5.622154 5.074758 5.829388 28 H 5.358794 4.831790 3.536776 2.966008 4.248638 29 C 1.504372 2.531305 3.983952 4.399471 4.990108 30 H 2.163137 3.270093 4.643016 5.189847 5.644420 31 H 2.162993 3.241968 4.610858 4.795697 5.719166 32 H 2.160933 2.674665 4.193573 4.660845 4.895828 33 H 1.089353 2.120752 2.867331 3.167192 4.301292 34 H 2.089885 1.094741 2.207437 2.794340 2.545780 6 7 8 9 10 6 H 0.000000 7 H 1.770032 0.000000 8 H 1.765941 1.770723 0.000000 9 Si 3.839970 3.001708 3.090388 0.000000 10 C 4.579395 3.858303 3.163103 1.892532 0.000000 11 H 5.619616 4.726133 4.193780 2.508192 1.096314 12 H 4.748628 4.423959 3.389468 2.490683 1.095963 13 H 4.311146 3.521814 2.668929 2.523034 1.095974 14 C 5.360210 4.724235 4.869492 1.898986 3.093227 15 H 6.212374 5.341256 5.569689 2.489215 3.368772 16 H 5.449959 4.901298 5.307121 2.526723 4.055347 17 H 5.729248 5.361362 5.184692 2.528257 3.243932 18 C 4.357972 2.858363 3.769897 1.898687 3.109047 19 C 4.870453 3.455686 4.745803 2.880639 4.419104 20 C 5.782843 4.238255 5.713635 4.195755 5.546565 21 C 6.215319 4.503924 5.884922 4.730467 5.684783 22 C 5.831653 4.065281 5.140218 4.214031 4.749537 23 C 4.925406 3.239567 4.037678 2.906040 3.368824 24 H 5.005684 3.447962 3.777281 3.036085 2.846114 25 H 6.497181 4.744594 5.666788 5.061613 5.280468 26 H 7.101557 5.403557 6.836175 5.817530 6.728392 27 H 6.418875 5.007098 6.573368 5.034812 6.520613 28 H 4.909846 3.807479 5.043749 2.993678 4.773025 29 C 5.042904 5.994252 5.062614 4.886823 5.152945 30 H 5.824879 6.638674 5.554195 5.208468 5.145220 31 H 5.689601 6.678861 5.940258 5.546502 6.040604 32 H 4.761082 5.962836 4.888038 5.373267 5.536868 33 H 4.730823 5.056530 4.573193 3.146007 3.863022 34 H 2.389889 3.619465 2.688660 3.826411 4.274201 11 12 13 14 15 11 H 0.000000 12 H 1.771508 0.000000 13 H 1.770349 1.766085 0.000000 14 C 3.240394 3.357966 4.059196 0.000000 15 H 3.157479 3.793723 4.329972 1.096720 0.000000 16 H 4.291904 4.314573 4.941969 1.096458 1.767400 17 H 3.394025 3.150868 4.296763 1.095092 1.766698 18 C 3.374885 4.054118 3.308784 3.048216 3.134907 19 C 4.657857 5.281453 4.694460 3.457778 3.513883 20 C 5.678124 6.494367 5.674876 4.768832 4.653140 21 C 5.711875 6.728431 5.605055 5.575090 5.347885 22 C 4.732747 5.829938 4.517163 5.340847 5.113334 23 C 3.448600 4.441614 3.205845 4.208931 4.102372 24 H 2.873086 3.916766 2.453204 4.488170 4.393526 25 H 5.177838 6.363775 4.889900 6.257678 5.974731 26 H 6.710887 7.784644 6.598031 6.611005 6.329646 27 H 6.660519 7.423087 6.704556 5.371596 5.262171 28 H 5.083903 5.477100 5.208163 3.133377 3.356474 29 C 5.949254 4.369496 5.698181 4.909853 5.908749 30 H 5.815551 4.217930 5.743266 5.108662 5.997826 31 H 6.791403 5.312962 6.655338 5.296830 6.302662 32 H 6.432841 4.755130 5.892694 5.711169 6.729115 33 H 4.508696 3.384385 4.672958 2.741387 3.758766 34 H 5.334224 3.894553 4.384501 4.817269 5.831916 16 17 18 19 20 16 H 0.000000 17 H 1.769353 0.000000 18 C 3.354835 4.017772 0.000000 19 C 3.325298 4.531576 1.408614 0.000000 20 C 4.602072 5.857909 2.448110 1.395303 0.000000 21 C 5.632080 6.633805 2.831963 2.417376 1.396395 22 C 5.658526 6.307882 2.446960 2.782254 2.412445 23 C 4.674666 5.097491 1.406586 2.402658 2.783831 24 H 5.150195 5.211969 2.163336 3.396332 3.871194 25 H 6.661954 7.173380 3.426547 3.869575 3.399852 26 H 6.620875 7.678728 3.919048 3.403788 2.158327 27 H 5.006083 6.457897 3.428227 2.155087 1.087343 28 H 2.676706 4.170685 2.167317 1.088842 2.140556 29 C 5.075175 4.250952 6.679296 7.278166 8.647146 30 H 5.437427 4.285171 7.082862 7.799385 9.185387 31 H 5.265886 4.620184 7.277163 7.704993 9.065419 32 H 5.890495 5.154346 7.091611 7.735160 9.063527 33 H 2.900786 2.147327 4.911497 5.415079 6.807743 34 H 4.998358 4.714412 5.224955 5.880727 7.104956 21 22 23 24 25 21 C 0.000000 22 C 1.395166 0.000000 23 C 2.418482 1.396865 0.000000 24 H 3.394511 2.142690 1.087561 0.000000 25 H 2.156152 1.087342 2.155761 2.460294 0.000000 26 H 1.087085 2.157635 3.405138 4.290610 2.487274 27 H 2.157244 3.399648 3.871157 4.958536 4.301025 28 H 3.393917 3.870858 3.397871 4.310276 4.958193 29 C 9.422378 8.988964 7.677738 7.572606 9.787856 30 H 9.891874 9.359286 8.000996 7.787860 10.107663 31 H 9.960099 9.654180 8.385388 8.384376 10.514464 32 H 9.772399 9.292592 7.999168 7.840682 10.041981 33 H 7.654265 7.324631 6.048368 6.105177 8.203563 34 H 7.712143 7.241586 6.042047 5.960389 7.973286 26 27 28 29 30 26 H 0.000000 27 H 2.487838 0.000000 28 H 4.289271 2.457751 0.000000 29 C 10.487971 9.222842 6.829121 0.000000 30 H 10.973320 9.819525 7.412705 1.098703 0.000000 31 H 11.009895 9.534739 7.118363 1.098963 1.760376 32 H 10.822031 9.661797 7.351149 1.095598 1.774624 33 H 8.722288 7.367569 4.925374 2.204963 2.569883 34 H 8.723049 7.751200 5.664864 2.711500 3.500307 31 32 33 34 31 H 0.000000 32 H 1.774016 0.000000 33 H 2.579979 3.106308 0.000000 34 H 3.463037 2.391627 3.067621 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2631458 0.3020355 0.2979988 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5370299848 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000258 0.000736 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936954534 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011288793 -0.011127797 0.007122678 2 6 -0.012023262 0.011417684 -0.006414985 3 6 0.000562153 -0.001380437 -0.001254358 4 1 -0.000474531 0.001465670 0.000055569 5 6 -0.000106048 -0.000059148 -0.000103877 6 1 -0.000000247 -0.000023299 -0.000010259 7 1 -0.000001499 0.000051910 -0.000054138 8 1 0.000021863 0.000023023 -0.000000100 9 14 -0.000168102 0.000115724 -0.000030969 10 6 -0.000032511 -0.000039812 -0.000066276 11 1 0.000084608 -0.000055084 0.000095472 12 1 0.000007421 0.000114823 -0.000002185 13 1 -0.000041610 -0.000075311 -0.000088353 14 6 0.000000463 -0.000039580 -0.000041938 15 1 0.000059594 -0.000006108 -0.000003073 16 1 -0.000029159 -0.000020037 -0.000043259 17 1 -0.000031185 -0.000019911 0.000040479 18 6 -0.000019339 -0.000031457 0.000021961 19 6 0.000024794 -0.000058179 -0.000023281 20 6 -0.000000845 0.000011375 0.000001454 21 6 0.000003933 0.000000646 0.000002524 22 6 -0.000005127 0.000004062 0.000008354 23 6 -0.000045885 0.000105415 0.000047738 24 1 0.000004132 -0.000018012 -0.000006713 25 1 -0.000001383 -0.000002873 0.000000154 26 1 -0.000002539 0.000002570 0.000002457 27 1 -0.000001736 0.000001325 0.000002371 28 1 0.000001691 -0.000005704 -0.000002571 29 6 0.000819503 -0.000567288 0.000730437 30 1 0.000025488 0.000003234 0.000127134 31 1 0.000079186 0.000071205 0.000015580 32 1 -0.000022030 0.000001229 -0.000078036 33 1 0.000466047 -0.000578498 0.000299203 34 1 -0.000442631 0.000718643 -0.000349194 ------------------------------------------------------------------- Cartesian Forces: Max 0.012023262 RMS 0.002480209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019347605 RMS 0.001477413 Search for a local minimum. Step number 104 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846976 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05858 -0.00048 0.00000 -0.00123 -0.00123 2.05735 R4 2.87207 -0.00111 0.00000 -0.00288 -0.00288 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08514 0.00003 0.00000 0.00007 0.00007 2.08521 R7 2.92585 -0.00009 0.00000 -0.00023 -0.00023 2.92563 R8 3.63931 -0.00004 0.00000 -0.00011 -0.00011 3.63921 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06794 -0.00003 0.00000 -0.00008 -0.00008 2.06786 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57637 -0.00004 0.00000 -0.00009 -0.00009 3.57628 R13 3.58856 -0.00006 0.00000 -0.00015 -0.00015 3.58842 R14 3.58800 0.00000 0.00000 0.00001 0.00001 3.58801 R15 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07107 -0.00002 0.00000 -0.00006 -0.00006 2.07102 R17 2.07109 0.00001 0.00000 0.00003 0.00003 2.07112 R18 2.07250 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R19 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R20 2.06942 0.00001 0.00000 0.00001 0.00001 2.06944 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65806 0.00001 0.00000 0.00002 0.00002 2.65809 R23 2.63674 0.00000 0.00000 0.00000 0.00000 2.63675 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63880 0.00000 0.00000 0.00001 0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07625 0.00001 0.00000 0.00003 0.00003 2.07628 R33 2.07674 0.00003 0.00000 0.00008 0.00008 2.07682 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17268 -0.00082 0.00000 -0.00212 -0.00212 2.17055 A2 2.09391 -0.00025 0.00000 -0.00064 -0.00064 2.09326 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25308 -0.00047 0.00000 -0.00122 -0.00122 2.25186 A5 2.03682 -0.00050 0.00000 -0.00130 -0.00130 2.03552 A6 1.99328 0.00098 0.00000 0.00253 0.00253 1.99581 A7 1.88755 0.00007 0.00000 0.00016 0.00016 1.88771 A8 1.90958 0.00004 0.00000 -0.00025 -0.00025 1.90933 A9 2.03732 -0.00026 0.00000 -0.00034 -0.00034 2.03698 A10 1.85210 0.00039 0.00000 0.00000 0.00000 1.85210 A11 1.85233 -0.00040 0.00000 -0.00008 -0.00008 1.85225 A12 1.91525 0.00020 0.00000 0.00055 0.00055 1.91580 A13 1.93279 0.00003 0.00000 0.00008 0.00008 1.93288 A14 1.95283 -0.00009 0.00000 -0.00024 -0.00024 1.95259 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87948 0.00002 0.00000 0.00006 0.00006 1.87954 A17 1.86959 0.00000 0.00000 -0.00001 -0.00001 1.86958 A18 1.88148 0.00004 0.00000 0.00010 0.00010 1.88158 A19 1.91905 0.00002 0.00000 0.00004 0.00004 1.91909 A20 1.97660 -0.00007 0.00000 -0.00017 -0.00017 1.97643 A21 1.87215 0.00001 0.00000 0.00003 0.00003 1.87219 A22 1.90832 0.00003 0.00000 0.00008 0.00008 1.90839 A23 1.92305 -0.00002 0.00000 -0.00005 -0.00005 1.92300 A24 1.86346 0.00002 0.00000 0.00006 0.00006 1.86352 A25 1.94257 -0.00001 0.00000 -0.00002 -0.00002 1.94256 A26 1.92035 -0.00004 0.00000 -0.00011 -0.00011 1.92024 A27 1.96229 0.00001 0.00000 0.00003 0.00003 1.96232 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87378 0.00001 0.00000 0.00003 0.00003 1.87381 A31 1.91033 0.00000 0.00000 -0.00001 -0.00001 1.91033 A32 1.95891 0.00001 0.00000 0.00002 0.00002 1.95894 A33 1.96222 -0.00005 0.00000 -0.00012 -0.00012 1.96209 A34 1.87426 0.00000 0.00000 0.00000 0.00000 1.87427 A35 1.87488 0.00003 0.00000 0.00007 0.00007 1.87495 A36 1.87930 0.00001 0.00000 0.00004 0.00004 1.87934 A37 2.10183 0.00000 0.00000 -0.00001 -0.00001 2.10182 A38 2.13618 0.00000 0.00000 0.00000 0.00000 2.13618 A39 2.04517 0.00000 0.00000 0.00001 0.00001 2.04518 A40 2.12305 0.00000 0.00000 0.00000 0.00000 2.12305 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 -0.00001 -0.00001 2.12196 A53 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A54 2.07096 0.00000 0.00000 0.00001 0.00001 2.07097 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94434 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88402 0.00002 0.00000 0.00005 0.00005 1.88407 A60 1.88275 0.00001 0.00000 0.00003 0.00003 1.88278 D1 3.11910 -0.00028 0.00000 0.00003 0.00003 3.11913 D2 -0.02309 0.00030 0.00000 0.00001 0.00001 -0.02308 D3 0.00977 -0.00029 0.00000 0.00001 0.00001 0.00977 D4 -3.13242 0.00028 0.00000 -0.00002 -0.00002 -3.13244 D5 2.15165 -0.00001 0.00000 -0.00002 -0.00002 2.15163 D6 -2.05884 -0.00006 0.00000 -0.00014 -0.00014 -2.05898 D7 0.04543 -0.00003 0.00000 -0.00007 -0.00007 0.04536 D8 -1.02091 -0.00002 0.00000 -0.00004 -0.00004 -1.02096 D9 1.05178 -0.00007 0.00000 -0.00017 -0.00017 1.05161 D10 -3.12713 -0.00004 0.00000 -0.00009 -0.00009 -3.12723 D11 -1.39626 0.00114 0.00000 0.00000 0.00000 -1.39626 D12 2.87688 0.00061 0.00000 0.00005 0.00005 2.87693 D13 0.68941 0.00050 0.00000 -0.00021 -0.00021 0.68921 D14 1.74591 0.00057 0.00000 0.00002 0.00002 1.74594 D15 -0.26413 0.00005 0.00000 0.00008 0.00008 -0.26405 D16 -2.45159 -0.00006 0.00000 -0.00019 -0.00019 -2.45178 D17 0.96650 0.00015 0.00000 0.00009 0.00009 0.96659 D18 3.06349 0.00014 0.00000 0.00006 0.00006 3.06355 D19 -1.11228 0.00013 0.00000 0.00003 0.00003 -1.11224 D20 -1.06613 -0.00016 0.00000 0.00003 0.00003 -1.06610 D21 1.03086 -0.00017 0.00000 0.00000 0.00000 1.03086 D22 3.13828 -0.00018 0.00000 -0.00002 -0.00002 3.13826 D23 -3.06038 0.00000 0.00000 -0.00013 -0.00013 -3.06052 D24 -0.96339 -0.00001 0.00000 -0.00016 -0.00016 -0.96356 D25 1.14403 -0.00002 0.00000 -0.00019 -0.00019 1.14384 D26 1.04597 0.00011 0.00000 -0.00009 -0.00009 1.04588 D27 -1.09458 0.00010 0.00000 -0.00010 -0.00010 -1.09468 D28 3.13715 0.00010 0.00000 -0.00011 -0.00011 3.13704 D29 -3.13275 -0.00027 0.00000 -0.00016 -0.00016 -3.13292 D30 1.00989 -0.00027 0.00000 -0.00018 -0.00018 1.00971 D31 -1.04158 -0.00027 0.00000 -0.00018 -0.00018 -1.04175 D32 -1.13865 0.00008 0.00000 0.00005 0.00005 -1.13859 D33 3.00399 0.00008 0.00000 0.00004 0.00004 3.00403 D34 0.95253 0.00007 0.00000 0.00004 0.00004 0.95257 D35 -3.07936 -0.00006 0.00000 -0.00015 -0.00015 -3.07952 D36 -0.99459 -0.00006 0.00000 -0.00014 -0.00014 -0.99473 D37 1.09293 -0.00006 0.00000 -0.00015 -0.00015 1.09278 D38 -0.89903 -0.00011 0.00000 -0.00028 -0.00028 -0.89931 D39 1.18575 -0.00011 0.00000 -0.00027 -0.00027 1.18547 D40 -3.00992 -0.00011 0.00000 -0.00028 -0.00028 -3.01020 D41 1.14387 -0.00007 0.00000 -0.00019 -0.00019 1.14368 D42 -3.05454 -0.00007 0.00000 -0.00018 -0.00018 -3.05472 D43 -0.96702 -0.00007 0.00000 -0.00019 -0.00019 -0.96721 D44 -2.91615 0.00003 0.00000 0.00009 0.00009 -2.91606 D45 -0.83693 0.00004 0.00000 0.00010 0.00010 -0.83683 D46 1.28495 0.00003 0.00000 0.00008 0.00008 1.28502 D47 1.22055 0.00004 0.00000 0.00009 0.00009 1.22064 D48 -2.98342 0.00004 0.00000 0.00011 0.00011 -2.98331 D49 -0.86154 0.00003 0.00000 0.00008 0.00008 -0.86146 D50 -0.85962 0.00003 0.00000 0.00008 0.00008 -0.85955 D51 1.21960 0.00004 0.00000 0.00009 0.00009 1.21969 D52 -2.94171 0.00003 0.00000 0.00007 0.00007 -2.94164 D53 1.24276 -0.00008 0.00000 -0.00022 -0.00022 1.24254 D54 -1.89586 -0.00010 0.00000 -0.00027 -0.00027 -1.89612 D55 -2.95181 -0.00007 0.00000 -0.00017 -0.00017 -2.95198 D56 0.19276 -0.00009 0.00000 -0.00022 -0.00022 0.19254 D57 -0.88122 -0.00003 0.00000 -0.00007 -0.00007 -0.88129 D58 2.26335 -0.00005 0.00000 -0.00012 -0.00012 2.26323 D59 -3.13581 -0.00002 0.00000 -0.00005 -0.00005 -3.13586 D60 0.00869 -0.00002 0.00000 -0.00005 -0.00005 0.00864 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D63 3.13793 0.00002 0.00000 0.00005 0.00005 3.13797 D64 -0.00774 0.00002 0.00000 0.00006 0.00006 -0.00768 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13674 0.00000 0.00000 0.00001 0.00001 3.13675 D67 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D68 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D72 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D73 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D74 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D75 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D76 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13869 D77 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D78 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D79 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D80 -3.13924 0.00000 0.00000 -0.00001 -0.00001 -3.13925 D81 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D82 0.00145 0.00000 0.00000 -0.00001 -0.00001 0.00145 Item Value Threshold Converged? Maximum Force 0.019348 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029210 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-1.426469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350201 0.682053 0.322490 2 6 0 0.443058 -0.178906 0.950623 3 6 0 1.519078 0.093229 1.986674 4 1 0 2.427768 0.429357 1.458573 5 6 0 1.898089 -1.230605 2.694246 6 1 0 2.201404 -1.990140 1.961686 7 1 0 2.727131 -1.095232 3.395516 8 1 0 1.049084 -1.642586 3.253929 9 14 0 1.132696 1.446743 3.300962 10 6 0 -0.409796 0.967705 4.287237 11 1 0 -0.686630 1.753333 5.000024 12 1 0 -1.257096 0.816726 3.608740 13 1 0 -0.273281 0.038296 4.851820 14 6 0 0.887403 3.173058 2.548951 15 1 0 0.902246 3.924751 3.347393 16 1 0 1.681651 3.433202 1.839211 17 1 0 -0.070119 3.268706 2.026221 18 6 0 2.637769 1.559740 4.452923 19 6 0 3.846540 2.119172 3.994514 20 6 0 4.970071 2.208655 4.817040 21 6 0 4.911833 1.739830 6.131099 22 6 0 3.726115 1.183684 6.612032 23 6 0 2.607137 1.095936 5.780503 24 1 0 1.693857 0.660410 6.179280 25 1 0 3.671125 0.818628 7.634784 26 1 0 5.784592 1.809298 6.775474 27 1 0 5.889475 2.645517 4.434727 28 1 0 3.917200 2.496937 2.975749 29 6 0 -1.369082 0.296841 -0.713072 30 1 0 -2.374989 0.638787 -0.433054 31 1 0 -1.144151 0.754414 -1.686644 32 1 0 -1.408369 -0.789099 -0.852914 33 1 0 -0.264255 1.748096 0.526046 34 1 0 0.316522 -1.235909 0.698634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571075 1.518314 0.000000 4 H 3.011918 2.137070 1.103444 0.000000 5 C 3.786594 2.502680 1.548174 2.136100 0.000000 6 H 4.042063 2.719302 2.192401 2.481599 1.097970 7 H 4.698106 3.469027 2.203785 2.483091 1.094265 8 H 3.994406 2.795504 2.199973 3.068716 1.097170 9 Si 3.413947 2.939801 1.925785 2.471171 2.849934 10 C 3.975470 3.629747 3.126956 4.042638 3.563217 11 H 4.810421 4.626812 4.086732 4.898394 4.571791 12 H 3.411749 3.308684 3.295708 4.283864 3.870795 13 H 4.575496 3.972361 3.380034 4.354620 3.313620 14 C 3.562850 3.740021 3.193825 3.330096 4.520492 15 H 4.608010 4.774449 4.112494 4.255894 5.291125 16 H 3.741349 3.920590 3.347178 3.118439 4.746476 17 H 3.109971 3.647779 3.551164 3.824077 4.956198 18 C 5.172889 4.483944 3.079693 3.207491 3.380251 19 C 5.758620 5.111763 3.681433 3.361456 4.087562 20 C 7.129992 6.414318 4.939165 4.572582 5.076597 21 C 7.908718 7.105549 5.603422 5.451643 5.451430 22 C 7.511746 6.684809 5.239661 5.367761 4.951719 23 C 6.221499 5.443914 4.072154 4.376709 3.929444 24 H 6.203276 5.441306 4.234406 4.783000 3.970279 25 H 8.346218 7.489559 6.087582 6.312135 5.634885 26 H 8.974819 8.149468 6.638683 6.437542 6.403307 27 H 7.726528 7.055480 5.622055 5.074670 5.829645 28 H 5.342687 4.830210 3.536534 2.965656 4.248602 29 C 1.502962 2.505607 3.958731 4.376034 4.961584 30 H 2.161593 3.244160 4.616977 5.166099 5.615499 31 H 2.161530 3.216442 4.585109 4.770394 5.691021 32 H 2.159996 2.655723 4.172734 4.641503 4.869285 33 H 1.088701 2.096161 2.837656 3.139373 4.271941 34 H 2.065087 1.093968 2.207215 2.794276 2.546340 6 7 8 9 10 6 H 0.000000 7 H 1.770061 0.000000 8 H 1.765935 1.770730 0.000000 9 Si 3.840308 3.002133 3.090818 0.000000 10 C 4.579891 3.858910 3.163807 1.892484 0.000000 11 H 5.620128 4.726789 4.194498 2.508138 1.096318 12 H 4.748948 4.424378 3.390070 2.490533 1.095934 13 H 4.311785 3.522525 2.669694 2.523024 1.095989 14 C 5.360047 4.724360 4.869657 1.898909 3.093209 15 H 6.212402 5.341606 5.570057 2.489134 3.368810 16 H 5.449568 4.901207 5.307089 2.526675 4.055324 17 H 5.728827 5.361300 5.184657 2.528098 3.243791 18 C 4.358707 2.859191 3.770464 1.898691 3.108956 19 C 4.870863 3.456048 4.746056 2.880646 4.419044 20 C 5.783463 4.238771 5.713975 4.195766 5.546495 21 C 6.216358 4.504876 5.885547 4.730481 5.684693 22 C 5.832977 4.066621 5.141124 4.214049 4.749430 23 C 4.926647 3.240954 4.038639 2.906057 3.368705 24 H 5.007107 3.449534 3.778519 3.036105 2.845982 25 H 6.498715 4.746090 5.667853 5.061636 5.280360 26 H 7.102642 5.404487 6.836799 5.817544 6.728302 27 H 6.419277 5.007352 6.573545 5.034821 6.520553 28 H 4.909800 3.807380 5.043721 2.993682 4.772991 29 C 5.013282 5.966350 5.034481 4.867611 5.135501 30 H 5.795638 6.610325 5.524743 5.186475 5.123604 31 H 5.660003 6.651043 5.913134 5.526262 6.022626 32 H 4.732329 5.936770 4.861448 5.358236 5.523102 33 H 4.702653 5.026605 4.545649 3.121289 3.844053 34 H 2.391014 3.619945 2.689157 3.825556 4.273351 11 12 13 14 15 11 H 0.000000 12 H 1.771535 0.000000 13 H 1.770360 1.766096 0.000000 14 C 3.240518 3.357727 4.059202 0.000000 15 H 3.157653 3.793532 4.330092 1.096710 0.000000 16 H 4.292022 4.314327 4.941959 1.096465 1.767400 17 H 3.394105 3.150474 4.296607 1.095100 1.766744 18 C 3.374675 4.053972 3.308795 3.048227 3.134887 19 C 4.657737 5.281315 4.694458 3.457864 3.513936 20 C 5.677946 6.494233 5.674892 4.768908 4.653176 21 C 5.711594 6.728306 5.605102 5.575120 5.347867 22 C 4.732377 5.829822 4.517237 5.340836 5.113272 23 C 3.448220 4.441488 3.205910 4.208902 4.102301 24 H 2.872602 3.916662 2.453326 4.488102 4.393422 25 H 5.177418 6.363678 4.890004 6.257647 5.974647 26 H 6.710594 7.784522 6.598084 6.611037 6.329627 27 H 6.660384 7.422952 6.704560 5.371701 5.262241 28 H 5.083885 5.476964 5.208136 3.133523 3.356593 29 C 5.935198 4.354409 5.677644 4.899504 5.899834 30 H 5.797508 4.197314 5.719061 5.094907 5.985784 31 H 6.776334 5.296955 6.634964 5.283684 6.291289 32 H 6.421974 4.744250 5.875117 5.704554 6.723236 33 H 4.493874 3.369893 4.651431 2.729281 3.749474 34 H 5.333277 3.893367 4.384110 4.815452 5.830216 16 17 18 19 20 16 H 0.000000 17 H 1.769387 0.000000 18 C 3.354923 4.017724 0.000000 19 C 3.325470 4.531647 1.408627 0.000000 20 C 4.602248 5.857977 2.448122 1.395306 0.000000 21 C 5.632218 6.633802 2.831973 2.417384 1.396402 22 C 5.658621 6.307803 2.446971 2.782272 2.412465 23 C 4.674732 5.097378 1.406599 2.402683 2.783857 24 H 5.150216 5.211787 2.163348 3.396356 3.871219 25 H 6.662032 7.173268 3.426560 3.869593 3.399870 26 H 6.621018 7.678732 3.919058 3.403793 2.158331 27 H 5.006289 6.458020 3.428240 2.155089 1.087343 28 H 2.676937 4.170845 2.167331 1.088844 2.140560 29 C 5.065361 4.245352 6.658624 7.258441 8.626820 30 H 5.424783 4.275153 7.060359 7.778323 9.163944 31 H 5.252878 4.610919 7.255740 7.684083 9.044138 32 H 5.884181 5.152292 7.073908 7.718139 9.045408 33 H 2.889729 2.144870 4.886469 5.391345 6.784019 34 H 4.996509 4.712063 5.224800 5.880512 7.105055 21 22 23 24 25 21 C 0.000000 22 C 1.395178 0.000000 23 C 2.418499 1.396872 0.000000 24 H 3.394531 2.142700 1.087560 0.000000 25 H 2.156163 1.087341 2.155766 2.460307 0.000000 26 H 1.087085 2.157645 3.405154 4.290630 2.487285 27 H 2.157251 3.399667 3.871182 4.958561 4.301042 28 H 3.393926 3.870879 3.397898 4.310302 4.958213 29 C 9.400786 8.966865 7.656069 7.551046 9.765380 30 H 9.869051 9.335610 7.977397 7.763951 10.083543 31 H 9.937962 9.631812 8.363438 8.362769 10.491903 32 H 9.752787 9.272552 7.979967 7.821550 10.021330 33 H 7.629454 7.299372 6.023248 6.080815 8.178342 34 H 7.712560 7.242102 6.042335 5.960752 7.973999 26 27 28 29 30 26 H 0.000000 27 H 2.487843 0.000000 28 H 4.289279 2.457755 0.000000 29 C 10.466179 9.203410 6.811211 0.000000 30 H 10.950422 9.799164 7.393531 1.098719 0.000000 31 H 10.987616 9.514166 7.098702 1.099004 1.760630 32 H 10.801975 9.644390 7.336101 1.095612 1.774682 33 H 8.697565 7.345171 4.903710 2.205039 2.570143 34 H 8.723593 7.751236 5.664298 2.680205 3.469789 31 32 33 34 31 H 0.000000 32 H 1.774077 0.000000 33 H 2.580237 3.106104 0.000000 34 H 3.432857 2.362666 3.044893 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639465 0.3029880 0.2989546 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6280266881 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000307 -0.000735 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937179910 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004936363 0.006711879 -0.005858183 2 6 0.004217682 -0.006550812 0.006549473 3 6 0.001609193 -0.001806199 -0.000365177 4 1 -0.000486995 0.001399329 0.000080879 5 6 0.000120923 0.000057888 0.000064032 6 1 -0.000019899 0.000007814 -0.000000185 7 1 0.000018602 -0.000033117 0.000011576 8 1 -0.000001201 -0.000001448 0.000016553 9 14 0.000049270 -0.000029958 0.000027378 10 6 -0.000022691 -0.000024788 -0.000047953 11 1 0.000064029 -0.000061083 0.000085623 12 1 -0.000052092 0.000116535 0.000018291 13 1 -0.000038797 -0.000067089 -0.000107399 14 6 -0.000023873 0.000005832 -0.000008260 15 1 0.000054141 0.000012379 -0.000005727 16 1 -0.000035136 -0.000026261 -0.000040826 17 1 -0.000022742 0.000038064 0.000052061 18 6 -0.000024672 -0.000014472 0.000036111 19 6 0.000015185 -0.000057612 -0.000014614 20 6 -0.000005959 0.000006724 0.000005937 21 6 -0.000004778 -0.000001948 0.000000911 22 6 -0.000001678 0.000005807 -0.000000264 23 6 -0.000035864 0.000114380 0.000034594 24 1 0.000004027 -0.000018193 -0.000005931 25 1 -0.000000783 -0.000003144 0.000000362 26 1 -0.000002602 0.000002462 0.000002960 27 1 -0.000001212 0.000001092 0.000002535 28 1 0.000001701 -0.000007397 -0.000000405 29 6 -0.000487911 0.000329074 -0.000411238 30 1 -0.000022255 -0.000051669 -0.000049023 31 1 -0.000074622 0.000007312 0.000003794 32 1 0.000056348 0.000004553 0.000001536 33 1 -0.000222256 0.000344280 -0.000221310 34 1 0.000313283 -0.000410213 0.000141887 ------------------------------------------------------------------- Cartesian Forces: Max 0.006711879 RMS 0.001457464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011243511 RMS 0.000865980 Search for a local minimum. Step number 105 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846232 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05735 0.00028 0.00000 0.00123 0.00123 2.05858 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08521 -0.00002 0.00000 -0.00007 -0.00007 2.08514 R7 2.92563 0.00005 0.00000 0.00022 0.00022 2.92584 R8 3.63921 0.00002 0.00000 0.00011 0.00011 3.63932 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06786 0.00002 0.00000 0.00008 0.00008 2.06794 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57628 0.00002 0.00000 0.00009 0.00009 3.57636 R13 3.58842 0.00003 0.00000 0.00015 0.00015 3.58857 R14 3.58801 0.00000 0.00000 -0.00001 -0.00001 3.58799 R15 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 R16 2.07102 0.00001 0.00000 0.00005 0.00005 2.07107 R17 2.07112 -0.00001 0.00000 -0.00002 -0.00002 2.07109 R18 2.07248 0.00000 0.00000 0.00002 0.00002 2.07250 R19 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07201 R20 2.06944 0.00000 0.00000 -0.00001 -0.00001 2.06943 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65809 -0.00001 0.00000 -0.00003 -0.00003 2.65806 R23 2.63675 0.00000 0.00000 -0.00001 -0.00001 2.63674 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63882 0.00000 0.00000 -0.00001 -0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 -0.00001 0.00000 -0.00003 -0.00003 2.07625 R33 2.07682 -0.00002 0.00000 -0.00008 -0.00008 2.07674 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17055 0.00048 0.00000 0.00213 0.00213 2.17268 A2 2.09326 0.00014 0.00000 0.00064 0.00064 2.09390 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25186 0.00027 0.00000 0.00122 0.00122 2.25307 A5 2.03552 0.00029 0.00000 0.00131 0.00131 2.03683 A6 1.99581 -0.00057 0.00000 -0.00253 -0.00253 1.99328 A7 1.88771 -0.00003 0.00000 -0.00018 -0.00018 1.88753 A8 1.90933 0.00020 0.00000 0.00027 0.00027 1.90960 A9 2.03698 -0.00005 0.00000 0.00032 0.00032 2.03730 A10 1.85210 0.00040 0.00000 0.00004 0.00004 1.85214 A11 1.85225 -0.00035 0.00000 0.00004 0.00004 1.85229 A12 1.91580 -0.00013 0.00000 -0.00051 -0.00051 1.91529 A13 1.93288 -0.00002 0.00000 -0.00008 -0.00008 1.93280 A14 1.95259 0.00005 0.00000 0.00024 0.00024 1.95283 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87954 -0.00001 0.00000 -0.00005 -0.00005 1.87948 A17 1.86958 0.00000 0.00000 0.00000 0.00000 1.86959 A18 1.88158 -0.00002 0.00000 -0.00010 -0.00010 1.88147 A19 1.91909 0.00000 0.00000 -0.00001 -0.00001 1.91908 A20 1.97643 0.00003 0.00000 0.00012 0.00012 1.97654 A21 1.87219 0.00000 0.00000 -0.00002 -0.00002 1.87217 A22 1.90839 -0.00001 0.00000 -0.00004 -0.00004 1.90835 A23 1.92300 0.00000 0.00000 0.00002 0.00002 1.92302 A24 1.86352 -0.00001 0.00000 -0.00006 -0.00006 1.86346 A25 1.94256 0.00001 0.00000 0.00003 0.00003 1.94259 A26 1.92024 0.00003 0.00000 0.00012 0.00012 1.92036 A27 1.96232 -0.00001 0.00000 -0.00006 -0.00006 1.96226 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87381 -0.00001 0.00000 -0.00003 -0.00003 1.87378 A31 1.91033 0.00001 0.00000 0.00003 0.00003 1.91035 A32 1.95894 -0.00001 0.00000 -0.00005 -0.00005 1.95888 A33 1.96209 0.00003 0.00000 0.00013 0.00013 1.96222 A34 1.87427 0.00000 0.00000 -0.00001 -0.00001 1.87426 A35 1.87495 -0.00002 0.00000 -0.00007 -0.00007 1.87488 A36 1.87934 -0.00001 0.00000 -0.00004 -0.00004 1.87930 A37 2.10182 0.00000 0.00000 0.00002 0.00002 2.10184 A38 2.13618 0.00000 0.00000 -0.00002 -0.00002 2.13617 A39 2.04518 0.00000 0.00000 0.00000 0.00000 2.04518 A40 2.12305 0.00000 0.00000 0.00000 0.00000 2.12305 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12196 0.00000 0.00000 0.00001 0.00001 2.12197 A53 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A54 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94434 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88407 -0.00001 0.00000 -0.00005 -0.00005 1.88402 A60 1.88278 -0.00001 0.00000 -0.00002 -0.00002 1.88275 D1 3.11913 -0.00031 0.00000 -0.00008 -0.00008 3.11905 D2 -0.02308 0.00031 0.00000 0.00008 0.00008 -0.02300 D3 0.00977 -0.00031 0.00000 -0.00011 -0.00011 0.00966 D4 -3.13244 0.00030 0.00000 0.00005 0.00005 -3.13239 D5 2.15163 -0.00006 0.00000 -0.00025 -0.00025 2.15138 D6 -2.05898 -0.00003 0.00000 -0.00013 -0.00013 -2.05911 D7 0.04536 -0.00005 0.00000 -0.00020 -0.00020 0.04516 D8 -1.02096 -0.00004 0.00000 -0.00017 -0.00017 -1.02113 D9 1.05161 -0.00001 0.00000 -0.00005 -0.00005 1.05157 D10 -3.12723 -0.00003 0.00000 -0.00012 -0.00012 -3.12734 D11 -1.39626 0.00113 0.00000 0.00000 0.00000 -1.39626 D12 2.87693 0.00057 0.00000 -0.00009 -0.00009 2.87685 D13 0.68921 0.00061 0.00000 0.00012 0.00012 0.68933 D14 1.74594 0.00053 0.00000 -0.00016 -0.00016 1.74578 D15 -0.26405 -0.00004 0.00000 -0.00024 -0.00024 -0.26429 D16 -2.45178 0.00001 0.00000 -0.00003 -0.00003 -2.45181 D17 0.96659 0.00008 0.00000 -0.00017 -0.00017 0.96642 D18 3.06355 0.00009 0.00000 -0.00013 -0.00013 3.06342 D19 -1.11224 0.00009 0.00000 -0.00011 -0.00011 -1.11235 D20 -1.06610 -0.00020 0.00000 -0.00011 -0.00011 -1.06621 D21 1.03086 -0.00019 0.00000 -0.00008 -0.00008 1.03079 D22 3.13826 -0.00018 0.00000 -0.00005 -0.00005 3.13820 D23 -3.06052 0.00007 0.00000 0.00007 0.00007 -3.06045 D24 -0.96356 0.00008 0.00000 0.00010 0.00010 -0.96345 D25 1.14384 0.00008 0.00000 0.00013 0.00013 1.14396 D26 1.04588 0.00011 0.00000 -0.00013 -0.00013 1.04575 D27 -1.09468 0.00011 0.00000 -0.00015 -0.00015 -1.09483 D28 3.13704 0.00011 0.00000 -0.00013 -0.00013 3.13692 D29 -3.13292 -0.00023 0.00000 -0.00013 -0.00013 -3.13305 D30 1.00971 -0.00024 0.00000 -0.00015 -0.00015 1.00956 D31 -1.04175 -0.00023 0.00000 -0.00013 -0.00013 -1.04188 D32 -1.13859 -0.00001 0.00000 -0.00032 -0.00032 -1.13891 D33 3.00403 -0.00001 0.00000 -0.00033 -0.00033 3.00370 D34 0.95257 -0.00001 0.00000 -0.00031 -0.00031 0.95226 D35 -3.07952 -0.00009 0.00000 -0.00041 -0.00041 -3.07993 D36 -0.99473 -0.00009 0.00000 -0.00041 -0.00041 -0.99514 D37 1.09278 -0.00009 0.00000 -0.00040 -0.00040 1.09238 D38 -0.89931 -0.00007 0.00000 -0.00030 -0.00030 -0.89962 D39 1.18547 -0.00007 0.00000 -0.00030 -0.00030 1.18518 D40 -3.01020 -0.00007 0.00000 -0.00029 -0.00029 -3.01049 D41 1.14368 -0.00009 0.00000 -0.00039 -0.00039 1.14329 D42 -3.05472 -0.00009 0.00000 -0.00039 -0.00039 -3.05510 D43 -0.96721 -0.00009 0.00000 -0.00038 -0.00038 -0.96759 D44 -2.91606 0.00004 0.00000 0.00020 0.00020 -2.91587 D45 -0.83683 0.00004 0.00000 0.00018 0.00018 -0.83665 D46 1.28502 0.00004 0.00000 0.00018 0.00018 1.28521 D47 1.22064 0.00004 0.00000 0.00016 0.00016 1.22080 D48 -2.98331 0.00003 0.00000 0.00014 0.00014 -2.98317 D49 -0.86146 0.00003 0.00000 0.00015 0.00015 -0.86131 D50 -0.85955 0.00004 0.00000 0.00020 0.00020 -0.85935 D51 1.21969 0.00004 0.00000 0.00018 0.00018 1.21987 D52 -2.94164 0.00004 0.00000 0.00018 0.00018 -2.94146 D53 1.24254 -0.00005 0.00000 -0.00022 -0.00022 1.24232 D54 -1.89612 -0.00007 0.00000 -0.00031 -0.00031 -1.89643 D55 -2.95198 -0.00005 0.00000 -0.00024 -0.00024 -2.95222 D56 0.19254 -0.00007 0.00000 -0.00032 -0.00032 0.19222 D57 -0.88129 -0.00007 0.00000 -0.00031 -0.00031 -0.88161 D58 2.26323 -0.00009 0.00000 -0.00040 -0.00040 2.26283 D59 -3.13586 -0.00002 0.00000 -0.00008 -0.00008 -3.13594 D60 0.00864 -0.00002 0.00000 -0.00008 -0.00008 0.00856 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D63 3.13797 0.00002 0.00000 0.00008 0.00008 3.13805 D64 -0.00768 0.00002 0.00000 0.00010 0.00010 -0.00758 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13675 0.00000 0.00000 0.00001 0.00001 3.13677 D67 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D68 3.14136 0.00000 0.00000 -0.00001 -0.00001 3.14135 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D72 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D73 3.13928 0.00000 0.00000 0.00001 0.00001 3.13928 D74 -0.00069 0.00000 0.00000 0.00001 0.00001 -0.00068 D75 0.00201 0.00000 0.00000 0.00000 0.00000 0.00200 D76 -3.13869 0.00000 0.00000 -0.00001 -0.00001 -3.13869 D77 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14122 D78 0.00128 0.00000 0.00000 -0.00001 -0.00001 0.00127 D79 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D80 -3.13925 0.00000 0.00000 -0.00001 -0.00001 -3.13926 D81 3.13902 0.00000 0.00000 0.00001 0.00001 3.13903 D82 0.00145 0.00000 0.00000 -0.00001 -0.00001 0.00143 Item Value Threshold Converged? Maximum Force 0.011244 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029100 0.001800 NO RMS Displacement 0.008469 0.001200 NO Predicted change in Energy=-3.811636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363106 0.689936 0.309923 2 6 0 0.447017 -0.185385 0.953023 3 6 0 1.523304 0.089312 1.990350 4 1 0 2.431890 0.425448 1.462150 5 6 0 1.903223 -1.233120 2.700301 6 1 0 2.207467 -1.993518 1.969065 7 1 0 2.731868 -1.096111 3.401785 8 1 0 1.054309 -1.644950 3.260292 9 14 0 1.135512 1.444082 3.303015 10 6 0 -0.407127 0.965137 4.289191 11 1 0 -0.684543 1.751173 5.001296 12 1 0 -1.254248 0.813241 3.610629 13 1 0 -0.270334 0.036231 4.854509 14 6 0 0.889432 3.169569 2.549157 15 1 0 0.903678 3.922110 3.346823 16 1 0 1.683731 3.429383 1.839363 17 1 0 -0.067980 3.264289 2.026070 18 6 0 2.640053 1.559282 4.455440 19 6 0 3.848741 2.118706 3.996838 20 6 0 4.971847 2.209855 4.819756 21 6 0 4.913244 1.742766 6.134409 22 6 0 3.727595 1.186671 6.615537 23 6 0 2.609051 1.097249 5.783614 24 1 0 1.695809 0.661785 6.182549 25 1 0 3.672318 0.822952 7.638750 26 1 0 5.785671 1.813538 6.779093 27 1 0 5.891208 2.646664 4.437278 28 1 0 3.919678 2.495137 2.977601 29 6 0 -1.382346 0.303446 -0.726857 30 1 0 -2.388672 0.644934 -0.447850 31 1 0 -1.157429 0.760337 -1.700706 32 1 0 -1.420852 -0.782620 -0.865824 33 1 0 -0.279654 1.757322 0.510954 34 1 0 0.323519 -1.244223 0.703887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596753 1.519835 0.000000 4 H 3.034730 2.138235 1.103409 0.000000 5 C 3.814224 2.504250 1.548289 2.136201 0.000000 6 H 4.069585 2.720454 2.192422 2.481677 1.097941 7 H 4.725298 3.470793 2.204088 2.483407 1.094305 8 H 4.020627 2.796896 2.200086 3.068809 1.097201 9 Si 3.431209 2.941369 1.925843 2.471233 2.849571 10 C 3.989017 3.630879 3.127029 4.042703 3.562952 11 H 4.820636 4.628088 4.086829 4.898495 4.571337 12 H 3.421111 3.309748 3.296085 4.284152 3.871165 13 H 4.592298 3.973072 3.379847 4.354492 3.313037 14 C 3.568137 3.741536 3.194063 3.330309 4.520430 15 H 4.612424 4.776017 4.112699 4.256063 5.290886 16 H 3.746104 3.921940 3.347328 3.118599 4.746402 17 H 3.107982 3.649233 3.551610 3.824444 4.956503 18 C 5.192306 4.485555 3.079710 3.207600 3.379489 19 C 5.777056 5.113255 3.681316 3.361433 4.086659 20 C 7.149159 6.415831 4.939098 4.572636 5.075689 21 C 7.929247 7.107159 5.603466 5.451830 5.450616 22 C 7.532686 6.686464 5.239795 5.368026 4.951040 23 C 6.241868 5.445563 4.072301 4.376957 3.928821 24 H 6.223156 5.442897 4.234622 4.783287 3.969854 25 H 8.367440 7.491212 6.087768 6.312452 5.634307 26 H 8.995560 8.151074 6.638734 6.437742 6.402505 27 H 7.744694 7.056894 5.621930 5.074649 5.828708 28 H 5.358871 4.831511 3.536279 2.965420 4.247692 29 C 1.504372 2.531308 3.983951 4.399435 4.990131 30 H 2.163138 3.270017 4.642962 5.189807 5.644317 31 H 2.162991 3.242054 4.610910 4.795730 5.719294 32 H 2.160933 2.674664 4.193572 4.660742 4.895883 33 H 1.089354 2.120752 2.867320 3.167197 4.301272 34 H 2.089889 1.094741 2.207439 2.794279 2.545831 6 7 8 9 10 6 H 0.000000 7 H 1.770035 0.000000 8 H 1.765939 1.770720 0.000000 9 Si 3.840000 3.001780 3.090394 0.000000 10 C 4.579599 3.858695 3.163382 1.892530 0.000000 11 H 5.619685 4.726238 4.193847 2.508200 1.096314 12 H 4.749326 4.424745 3.390409 2.490691 1.095962 13 H 4.311051 3.522190 2.668815 2.523011 1.095976 14 C 5.360148 4.724147 4.869547 1.898990 3.093267 15 H 6.212305 5.341146 5.569770 2.489235 3.368969 16 H 5.449677 4.901005 5.306983 2.526706 4.055349 17 H 5.729349 5.361420 5.184927 2.528267 3.243892 18 C 4.357933 2.858274 3.769625 1.898684 3.109012 19 C 4.869910 3.454929 4.745150 2.880645 4.419118 20 C 5.782437 4.237635 5.713016 4.195757 5.546548 21 C 6.215395 4.503871 5.884602 4.730461 5.684706 22 C 5.832160 4.065804 5.140253 4.214019 4.749410 23 C 4.925941 3.240219 4.037825 2.906025 3.368691 24 H 5.006583 3.449096 3.777848 3.036057 2.845904 25 H 6.497970 4.745432 5.667046 5.061599 5.280307 26 H 7.101661 5.403515 6.835853 5.817525 6.728309 27 H 6.418202 5.006200 6.572582 5.034819 6.520621 28 H 4.908853 3.806296 5.042874 2.993692 4.773093 29 C 5.042895 5.994264 5.062696 4.886770 5.152632 30 H 5.824723 6.638589 5.554098 5.208407 5.144766 31 H 5.689768 6.678955 5.940429 5.546377 6.040179 32 H 4.761047 5.962873 4.888238 5.373306 5.536829 33 H 4.730820 5.056506 4.573158 3.145857 3.862497 34 H 2.389849 3.619494 2.688837 3.826458 4.274286 11 12 13 14 15 11 H 0.000000 12 H 1.771506 0.000000 13 H 1.770351 1.766088 0.000000 14 C 3.240714 3.357733 4.059250 0.000000 15 H 3.157957 3.793587 4.330297 1.096719 0.000000 16 H 4.292194 4.314314 4.941959 1.096459 1.767399 17 H 3.394354 3.150507 4.296670 1.095094 1.766702 18 C 3.374570 4.054118 3.308972 3.048215 3.134802 19 C 4.657755 5.281467 4.694579 3.457976 3.513998 20 C 5.677860 6.494366 5.675061 4.768939 4.653101 21 C 5.711325 6.728405 5.605344 5.575021 5.347597 22 C 4.731956 5.829896 4.517540 5.340646 5.112888 23 C 3.447810 4.441576 3.206221 4.208718 4.101961 24 H 2.871969 3.916701 2.453717 4.487846 4.393009 25 H 5.176872 6.363718 4.890341 6.257397 5.974176 26 H 6.710300 7.784614 6.598336 6.610925 6.329329 27 H 6.660370 7.423095 6.704703 5.371796 5.262253 28 H 5.084061 5.477135 5.208186 3.133817 3.356908 29 C 5.949334 4.369220 5.697334 4.909980 5.908934 30 H 5.815584 4.217405 5.742203 5.108993 5.998250 31 H 6.791333 5.312481 6.654480 5.296732 6.302580 32 H 6.433145 4.755330 5.892064 5.711332 6.729362 33 H 4.508563 3.383653 4.672120 2.741436 3.758820 34 H 5.334446 3.895081 4.384049 4.817348 5.832040 16 17 18 19 20 16 H 0.000000 17 H 1.769352 0.000000 18 C 3.354950 4.017752 0.000000 19 C 3.325634 4.531776 1.408615 0.000000 20 C 4.602358 5.858018 2.448108 1.395303 0.000000 21 C 5.632216 6.633708 2.831960 2.417376 1.396396 22 C 5.658531 6.307622 2.446958 2.782256 2.412447 23 C 4.674632 5.097224 1.406585 2.402659 2.783832 24 H 5.150050 5.211554 2.163332 3.396331 3.871195 25 H 6.661896 7.173014 3.426545 3.869576 3.399853 26 H 6.621012 7.678616 3.919045 3.403787 2.158328 27 H 5.006463 6.458120 3.428226 2.155087 1.087344 28 H 2.677286 4.171142 2.167319 1.088842 2.140556 29 C 5.075213 4.251205 6.679298 7.278236 8.647258 30 H 5.437736 4.285664 7.082823 7.799524 9.185527 31 H 5.265746 4.620122 7.277178 7.705122 9.065624 32 H 5.890454 5.154686 7.091637 7.735101 9.063516 33 H 2.900920 2.147400 4.911505 5.415314 6.807997 34 H 4.998208 4.714671 5.224952 5.880477 7.104786 21 22 23 24 25 21 C 0.000000 22 C 1.395165 0.000000 23 C 2.418482 1.396866 0.000000 24 H 3.394513 2.142694 1.087561 0.000000 25 H 2.156152 1.087342 2.155761 2.460302 0.000000 26 H 1.087085 2.157635 3.405138 4.290614 2.487273 27 H 2.157244 3.399649 3.871158 4.958537 4.301025 28 H 3.393918 3.870860 3.397874 4.310275 4.958195 29 C 9.422476 8.989011 7.677734 7.572538 9.787895 30 H 9.891883 9.359148 8.000811 7.787520 10.107443 31 H 9.960284 9.654279 8.385399 8.384294 10.514552 32 H 9.772492 9.292759 7.999315 7.840883 10.042212 33 H 7.654387 7.324590 6.048244 6.104887 8.203451 34 H 7.712214 7.241863 6.042332 5.960855 7.973707 26 27 28 29 30 26 H 0.000000 27 H 2.487838 0.000000 28 H 4.289271 2.457753 0.000000 29 C 10.488094 9.222990 6.829200 0.000000 30 H 10.973342 9.819767 7.412979 1.098704 0.000000 31 H 11.010125 9.535007 7.118504 1.098962 1.760376 32 H 10.822142 9.661734 7.350978 1.095598 1.774623 33 H 8.722436 7.367936 4.925759 2.204963 2.569956 34 H 8.723138 7.750895 5.664358 2.711509 3.500199 31 32 33 34 31 H 0.000000 32 H 1.774017 0.000000 33 H 2.579905 3.106310 0.000000 34 H 3.463168 2.391631 3.067624 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2632279 0.3020309 0.2979978 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5380131127 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000259 0.000735 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936955394 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011289013 -0.011127413 0.007123604 2 6 -0.012019423 0.011416745 -0.006419862 3 6 0.000558030 -0.001374917 -0.001252650 4 1 -0.000473322 0.001461632 0.000055855 5 6 -0.000106228 -0.000059450 -0.000104219 6 1 -0.000000033 -0.000023216 -0.000010286 7 1 -0.000001579 0.000051957 -0.000054050 8 1 0.000021844 0.000022924 -0.000000261 9 14 -0.000167428 0.000113813 -0.000030956 10 6 -0.000032219 -0.000039693 -0.000065736 11 1 0.000084011 -0.000054769 0.000094752 12 1 0.000007719 0.000113866 -0.000002158 13 1 -0.000041327 -0.000074779 -0.000087645 14 6 0.000000282 -0.000039602 -0.000041902 15 1 0.000058787 -0.000006207 -0.000002967 16 1 -0.000028815 -0.000019712 -0.000042674 17 1 -0.000030888 -0.000020100 0.000039962 18 6 -0.000020295 -0.000027769 0.000022823 19 6 0.000025015 -0.000058898 -0.000023519 20 6 -0.000000728 0.000011064 0.000001328 21 6 0.000003917 0.000000740 0.000002540 22 6 -0.000005035 0.000003763 0.000008243 23 6 -0.000045059 0.000103086 0.000046889 24 1 0.000003919 -0.000017341 -0.000006474 25 1 -0.000001377 -0.000002846 0.000000158 26 1 -0.000002484 0.000002439 0.000002393 27 1 -0.000001794 0.000001496 0.000002409 28 1 0.000001477 -0.000005103 -0.000002381 29 6 0.000820024 -0.000567203 0.000729978 30 1 0.000025548 0.000003690 0.000126817 31 1 0.000079516 0.000070755 0.000015493 32 1 -0.000022469 0.000001193 -0.000077587 33 1 0.000465916 -0.000578540 0.000299341 34 1 -0.000444519 0.000718392 -0.000347258 ------------------------------------------------------------------- Cartesian Forces: Max 0.012019423 RMS 0.002480049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019348366 RMS 0.001477432 Search for a local minimum. Step number 106 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846998 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05858 -0.00048 0.00000 -0.00123 -0.00123 2.05735 R4 2.87207 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08514 0.00003 0.00000 0.00007 0.00007 2.08521 R7 2.92584 -0.00009 0.00000 -0.00023 -0.00023 2.92561 R8 3.63932 -0.00004 0.00000 -0.00011 -0.00011 3.63921 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06794 -0.00003 0.00000 -0.00008 -0.00008 2.06786 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57636 -0.00004 0.00000 -0.00009 -0.00009 3.57627 R13 3.58857 -0.00006 0.00000 -0.00015 -0.00015 3.58842 R14 3.58799 0.00000 0.00000 0.00001 0.00001 3.58800 R15 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07107 -0.00002 0.00000 -0.00006 -0.00006 2.07101 R17 2.07109 0.00001 0.00000 0.00003 0.00003 2.07112 R18 2.07250 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R19 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R20 2.06943 0.00001 0.00000 0.00001 0.00001 2.06944 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65806 0.00001 0.00000 0.00002 0.00002 2.65808 R23 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63881 0.00000 0.00000 0.00001 0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63969 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07625 0.00001 0.00000 0.00003 0.00003 2.07628 R33 2.07674 0.00003 0.00000 0.00008 0.00008 2.07681 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17268 -0.00082 0.00000 -0.00212 -0.00212 2.17056 A2 2.09390 -0.00025 0.00000 -0.00064 -0.00064 2.09326 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25307 -0.00047 0.00000 -0.00122 -0.00122 2.25185 A5 2.03683 -0.00050 0.00000 -0.00130 -0.00130 2.03553 A6 1.99328 0.00098 0.00000 0.00253 0.00253 1.99581 A7 1.88753 0.00007 0.00000 0.00016 0.00016 1.88769 A8 1.90960 0.00004 0.00000 -0.00025 -0.00025 1.90935 A9 2.03730 -0.00026 0.00000 -0.00034 -0.00034 2.03695 A10 1.85214 0.00039 0.00000 0.00000 0.00000 1.85213 A11 1.85229 -0.00039 0.00000 -0.00008 -0.00008 1.85221 A12 1.91529 0.00020 0.00000 0.00055 0.00055 1.91583 A13 1.93280 0.00003 0.00000 0.00008 0.00008 1.93288 A14 1.95283 -0.00009 0.00000 -0.00024 -0.00024 1.95259 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87948 0.00002 0.00000 0.00006 0.00006 1.87955 A17 1.86959 0.00000 0.00000 -0.00001 -0.00001 1.86958 A18 1.88147 0.00004 0.00000 0.00010 0.00010 1.88157 A19 1.91908 0.00002 0.00000 0.00004 0.00004 1.91912 A20 1.97654 -0.00006 0.00000 -0.00017 -0.00017 1.97638 A21 1.87217 0.00001 0.00000 0.00003 0.00003 1.87220 A22 1.90835 0.00003 0.00000 0.00008 0.00008 1.90843 A23 1.92302 -0.00002 0.00000 -0.00005 -0.00005 1.92297 A24 1.86346 0.00002 0.00000 0.00006 0.00006 1.86352 A25 1.94259 -0.00001 0.00000 -0.00002 -0.00002 1.94257 A26 1.92036 -0.00004 0.00000 -0.00011 -0.00011 1.92025 A27 1.96226 0.00001 0.00000 0.00003 0.00003 1.96229 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87378 0.00001 0.00000 0.00003 0.00003 1.87382 A31 1.91035 0.00000 0.00000 -0.00001 -0.00001 1.91035 A32 1.95888 0.00001 0.00000 0.00002 0.00002 1.95891 A33 1.96222 -0.00005 0.00000 -0.00012 -0.00012 1.96210 A34 1.87426 0.00000 0.00000 0.00000 0.00000 1.87426 A35 1.87488 0.00003 0.00000 0.00007 0.00007 1.87496 A36 1.87930 0.00001 0.00000 0.00004 0.00004 1.87933 A37 2.10184 0.00000 0.00000 -0.00001 -0.00001 2.10183 A38 2.13617 0.00000 0.00000 0.00000 0.00000 2.13617 A39 2.04518 0.00000 0.00000 0.00001 0.00001 2.04518 A40 2.12305 0.00000 0.00000 0.00000 0.00000 2.12305 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 -0.00001 -0.00001 2.12196 A53 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A54 2.07097 0.00000 0.00000 0.00001 0.00001 2.07097 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94434 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88402 0.00002 0.00000 0.00005 0.00005 1.88407 A60 1.88275 0.00001 0.00000 0.00003 0.00003 1.88278 D1 3.11905 -0.00028 0.00000 0.00004 0.00004 3.11909 D2 -0.02300 0.00029 0.00000 0.00001 0.00001 -0.02299 D3 0.00966 -0.00029 0.00000 0.00001 0.00001 0.00967 D4 -3.13239 0.00028 0.00000 -0.00002 -0.00002 -3.13241 D5 2.15138 -0.00001 0.00000 -0.00002 -0.00002 2.15136 D6 -2.05911 -0.00005 0.00000 -0.00014 -0.00014 -2.05925 D7 0.04516 -0.00003 0.00000 -0.00007 -0.00007 0.04510 D8 -1.02113 -0.00002 0.00000 -0.00004 -0.00004 -1.02117 D9 1.05157 -0.00007 0.00000 -0.00017 -0.00017 1.05140 D10 -3.12734 -0.00004 0.00000 -0.00009 -0.00009 -3.12744 D11 -1.39626 0.00113 0.00000 0.00000 0.00000 -1.39626 D12 2.87685 0.00061 0.00000 0.00005 0.00005 2.87690 D13 0.68933 0.00050 0.00000 -0.00021 -0.00021 0.68912 D14 1.74578 0.00057 0.00000 0.00003 0.00003 1.74581 D15 -0.26429 0.00005 0.00000 0.00008 0.00008 -0.26422 D16 -2.45181 -0.00006 0.00000 -0.00018 -0.00018 -2.45199 D17 0.96642 0.00015 0.00000 0.00009 0.00009 0.96651 D18 3.06342 0.00014 0.00000 0.00006 0.00006 3.06348 D19 -1.11235 0.00013 0.00000 0.00003 0.00003 -1.11232 D20 -1.06621 -0.00016 0.00000 0.00003 0.00003 -1.06617 D21 1.03079 -0.00017 0.00000 0.00000 0.00000 1.03079 D22 3.13820 -0.00018 0.00000 -0.00002 -0.00002 3.13818 D23 -3.06045 0.00000 0.00000 -0.00013 -0.00013 -3.06058 D24 -0.96345 -0.00001 0.00000 -0.00016 -0.00016 -0.96362 D25 1.14396 -0.00002 0.00000 -0.00019 -0.00019 1.14377 D26 1.04575 0.00011 0.00000 -0.00009 -0.00009 1.04566 D27 -1.09483 0.00010 0.00000 -0.00010 -0.00010 -1.09493 D28 3.13692 0.00010 0.00000 -0.00010 -0.00010 3.13681 D29 -3.13305 -0.00027 0.00000 -0.00016 -0.00016 -3.13321 D30 1.00956 -0.00027 0.00000 -0.00017 -0.00017 1.00938 D31 -1.04188 -0.00027 0.00000 -0.00018 -0.00018 -1.04206 D32 -1.13891 0.00008 0.00000 0.00005 0.00005 -1.13886 D33 3.00370 0.00008 0.00000 0.00004 0.00004 3.00374 D34 0.95226 0.00008 0.00000 0.00004 0.00004 0.95230 D35 -3.07993 -0.00006 0.00000 -0.00015 -0.00015 -3.08008 D36 -0.99514 -0.00005 0.00000 -0.00014 -0.00014 -0.99528 D37 1.09238 -0.00006 0.00000 -0.00015 -0.00015 1.09223 D38 -0.89962 -0.00011 0.00000 -0.00028 -0.00028 -0.89990 D39 1.18518 -0.00010 0.00000 -0.00027 -0.00027 1.18491 D40 -3.01049 -0.00011 0.00000 -0.00028 -0.00028 -3.01077 D41 1.14329 -0.00007 0.00000 -0.00019 -0.00019 1.14310 D42 -3.05510 -0.00007 0.00000 -0.00018 -0.00018 -3.05528 D43 -0.96759 -0.00007 0.00000 -0.00019 -0.00019 -0.96778 D44 -2.91587 0.00003 0.00000 0.00009 0.00009 -2.91578 D45 -0.83665 0.00004 0.00000 0.00010 0.00010 -0.83655 D46 1.28521 0.00003 0.00000 0.00008 0.00008 1.28529 D47 1.22080 0.00004 0.00000 0.00009 0.00009 1.22090 D48 -2.98317 0.00004 0.00000 0.00011 0.00011 -2.98306 D49 -0.86131 0.00003 0.00000 0.00008 0.00008 -0.86122 D50 -0.85935 0.00003 0.00000 0.00007 0.00007 -0.85927 D51 1.21987 0.00004 0.00000 0.00009 0.00009 1.21996 D52 -2.94146 0.00002 0.00000 0.00006 0.00006 -2.94139 D53 1.24232 -0.00008 0.00000 -0.00022 -0.00022 1.24210 D54 -1.89643 -0.00010 0.00000 -0.00026 -0.00026 -1.89669 D55 -2.95222 -0.00007 0.00000 -0.00017 -0.00017 -2.95239 D56 0.19222 -0.00008 0.00000 -0.00022 -0.00022 0.19200 D57 -0.88161 -0.00003 0.00000 -0.00007 -0.00007 -0.88168 D58 2.26283 -0.00005 0.00000 -0.00012 -0.00012 2.26271 D59 -3.13594 -0.00002 0.00000 -0.00004 -0.00004 -3.13598 D60 0.00856 -0.00002 0.00000 -0.00004 -0.00004 0.00852 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D63 3.13805 0.00002 0.00000 0.00005 0.00005 3.13810 D64 -0.00758 0.00002 0.00000 0.00005 0.00005 -0.00753 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13677 0.00000 0.00000 0.00001 0.00001 3.13678 D67 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D68 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D72 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D73 3.13928 0.00000 0.00000 0.00000 0.00000 3.13929 D74 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D75 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D76 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13870 D77 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D78 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D79 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D80 -3.13926 0.00000 0.00000 -0.00001 -0.00001 -3.13927 D81 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D82 0.00143 0.00000 0.00000 -0.00001 -0.00001 0.00143 Item Value Threshold Converged? Maximum Force 0.019348 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029195 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-1.417390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350461 0.682000 0.322659 2 6 0 0.443063 -0.178881 0.950565 3 6 0 1.519188 0.093348 1.986481 4 1 0 2.427719 0.429717 1.458258 5 6 0 1.898554 -1.230465 2.693891 6 1 0 2.201827 -1.989913 1.961223 7 1 0 2.727722 -1.095001 3.394993 8 1 0 1.049734 -1.642609 3.253733 9 14 0 1.132753 1.446740 3.300882 10 6 0 -0.409764 0.967653 4.287088 11 1 0 -0.686280 1.752979 5.000332 12 1 0 -1.257198 0.817278 3.608625 13 1 0 -0.273432 0.037903 4.851157 14 6 0 0.887546 3.173100 2.548934 15 1 0 0.902642 3.924799 3.347364 16 1 0 1.681709 3.433120 1.839052 17 1 0 -0.070052 3.268882 2.026366 18 6 0 2.637765 1.559646 4.452925 19 6 0 3.846722 2.118643 3.994476 20 6 0 4.970162 2.208169 4.817121 21 6 0 4.911639 1.739835 6.131343 22 6 0 3.725733 1.184126 6.612316 23 6 0 2.606847 1.096329 5.780667 24 1 0 1.693419 0.661133 6.179465 25 1 0 3.670524 0.819446 7.635191 26 1 0 5.784325 1.809345 6.775813 27 1 0 5.889718 2.644682 4.434774 28 1 0 3.917606 2.496021 2.975582 29 6 0 -1.369393 0.296729 -0.712829 30 1 0 -2.375381 0.638181 -0.432500 31 1 0 -1.144835 0.754715 -1.686292 32 1 0 -1.408278 -0.789181 -0.853024 33 1 0 -0.264752 1.748027 0.526404 34 1 0 0.316784 -1.235868 0.698376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571070 1.518314 0.000000 4 H 3.011895 2.137055 1.103445 0.000000 5 C 3.786598 2.502692 1.548169 2.136120 0.000000 6 H 4.042052 2.719287 2.192398 2.481655 1.097970 7 H 4.698103 3.469031 2.203777 2.483085 1.094264 8 H 3.994439 2.795556 2.199968 3.068731 1.097170 9 Si 3.413877 2.939780 1.925786 2.471140 2.849968 10 C 3.975149 3.629634 3.126989 4.042643 3.563472 11 H 4.810447 4.626891 4.086779 4.898398 4.571868 12 H 3.411458 3.308853 3.296020 4.284028 3.871532 13 H 4.574723 3.971773 3.379783 4.354480 3.313620 14 C 3.562939 3.740070 3.193775 3.329843 4.520457 15 H 4.608129 4.774521 4.112438 4.255605 5.291088 16 H 3.741366 3.920485 3.346973 3.118006 4.746240 17 H 3.110177 3.647973 3.551238 3.823933 4.956321 18 C 5.172896 4.483941 3.079706 3.207630 3.380141 19 C 5.758691 5.111645 3.681206 3.361315 4.086980 20 C 7.130106 6.414273 4.939050 4.572622 5.076129 21 C 7.908825 7.105639 5.603528 5.451971 5.451370 22 C 7.511809 6.684994 5.239942 5.368267 4.952059 23 C 6.221510 5.444081 4.072447 4.377177 3.929865 24 H 6.203229 5.441545 4.234837 4.783570 3.971076 25 H 8.346276 7.489819 6.087970 6.312761 5.635464 26 H 8.974948 8.149579 6.638805 6.437901 6.403261 27 H 7.726670 7.055372 5.621830 5.074560 5.828965 28 H 5.342758 4.829932 3.536038 2.965071 4.247660 29 C 1.502962 2.505610 3.958730 4.375998 4.961606 30 H 2.161594 3.244084 4.616923 5.166061 5.615396 31 H 2.161528 3.216526 4.585160 4.770426 5.691148 32 H 2.159995 2.655722 4.172733 4.641401 4.869340 33 H 1.088702 2.096161 2.837646 3.139378 4.271921 34 H 2.065090 1.093968 2.207217 2.794216 2.546390 6 7 8 9 10 6 H 0.000000 7 H 1.770064 0.000000 8 H 1.765934 1.770727 0.000000 9 Si 3.840338 3.002205 3.090824 0.000000 10 C 4.580093 3.859300 3.164083 1.892482 0.000000 11 H 5.620195 4.726893 4.194564 2.508146 1.096319 12 H 4.749644 4.425160 3.391007 2.490541 1.095932 13 H 4.311690 3.522899 2.669579 2.523001 1.095991 14 C 5.359985 4.724272 4.869712 1.898913 3.093249 15 H 6.212334 5.341496 5.570138 2.489154 3.369006 16 H 5.449288 4.900916 5.306952 2.526658 4.055326 17 H 5.728927 5.361358 5.184891 2.528108 3.243751 18 C 4.358668 2.859102 3.770191 1.898688 3.108922 19 C 4.870321 3.455293 4.745404 2.880652 4.419058 20 C 5.783055 4.238151 5.713356 4.195767 5.546478 21 C 6.216430 4.504820 5.885226 4.730475 5.684617 22 C 5.833479 4.067139 5.141156 4.214037 4.749304 23 C 4.927178 3.241602 4.038785 2.906042 3.368573 24 H 5.008002 3.450663 3.779082 3.036078 2.845773 25 H 6.499498 4.746921 5.668106 5.061622 5.280200 26 H 7.102740 5.404442 6.836475 5.817538 6.728219 27 H 6.418603 5.006455 6.572760 5.034828 6.520561 28 H 4.908811 3.806201 5.042848 2.993696 4.773059 29 C 5.013273 5.966361 5.034563 4.867560 5.135192 30 H 5.795484 6.610241 5.524647 5.186416 5.123154 31 H 5.660168 6.651136 5.913303 5.526139 6.022204 32 H 4.732294 5.936806 4.861647 5.358275 5.523064 33 H 4.702650 5.026581 4.545614 3.121141 3.843534 34 H 2.390974 3.619973 2.689331 3.825602 4.273433 11 12 13 14 15 11 H 0.000000 12 H 1.771534 0.000000 13 H 1.770362 1.766099 0.000000 14 C 3.240838 3.357495 4.059256 0.000000 15 H 3.158129 3.793396 4.330416 1.096709 0.000000 16 H 4.292312 4.314069 4.941948 1.096466 1.767399 17 H 3.394433 3.150114 4.296514 1.095101 1.766748 18 C 3.374361 4.053972 3.308982 3.048226 3.134783 19 C 4.657636 5.281329 4.694577 3.458062 3.514052 20 C 5.677684 6.494232 5.675077 4.769016 4.653141 21 C 5.711046 6.728281 5.605391 5.575053 5.347584 22 C 4.731590 5.829780 4.517614 5.340636 5.112831 23 C 3.447434 4.441450 3.206285 4.208690 4.101892 24 H 2.871489 3.916597 2.453838 4.487779 4.392907 25 H 5.176457 6.363622 4.890444 6.257368 5.974097 26 H 6.710010 7.784492 6.598388 6.610959 6.329315 27 H 6.660235 7.422960 6.704706 5.371903 5.262326 28 H 5.084043 5.476999 5.208160 3.133963 3.357028 29 C 5.935278 4.354140 5.676801 4.899631 5.900018 30 H 5.797543 4.196797 5.718003 5.095238 5.986206 31 H 6.776264 5.296480 6.634110 5.283588 6.291208 32 H 6.422276 4.744454 5.874489 5.704716 6.723482 33 H 4.493745 3.369174 4.650601 2.729332 3.749529 34 H 5.333496 3.893890 4.383656 4.815530 5.830339 16 17 18 19 20 16 H 0.000000 17 H 1.769386 0.000000 18 C 3.355038 4.017705 0.000000 19 C 3.325806 4.531846 1.408627 0.000000 20 C 4.602535 5.858087 2.448121 1.395305 0.000000 21 C 5.632355 6.633707 2.831970 2.417383 1.396403 22 C 5.658627 6.307546 2.446969 2.782274 2.412466 23 C 4.674698 5.097112 1.406598 2.402685 2.783858 24 H 5.150071 5.211374 2.163344 3.396355 3.871221 25 H 6.661974 7.172905 3.426558 3.869594 3.399871 26 H 6.621156 7.678622 3.919055 3.403793 2.158332 27 H 5.006670 6.458244 3.428240 2.155089 1.087343 28 H 2.677516 4.171300 2.167333 1.088845 2.140561 29 C 5.065399 4.245606 6.658626 7.258509 8.626930 30 H 5.425090 4.275645 7.060319 7.778461 9.164081 31 H 5.252738 4.610859 7.255754 7.684209 9.044341 32 H 5.884140 5.152630 7.073934 7.718077 9.045393 33 H 2.889861 2.144946 4.886478 5.391577 6.784270 34 H 4.996360 4.712321 5.224796 5.880262 7.104884 21 22 23 24 25 21 C 0.000000 22 C 1.395177 0.000000 23 C 2.418499 1.396873 0.000000 24 H 3.394533 2.142705 1.087560 0.000000 25 H 2.156163 1.087341 2.155767 2.460314 0.000000 26 H 1.087085 2.157644 3.405153 4.290633 2.487284 27 H 2.157251 3.399668 3.871184 4.958562 4.301043 28 H 3.393928 3.870881 3.397901 4.310300 4.958216 29 C 9.400883 8.966914 7.656066 7.550982 9.765420 30 H 9.869059 9.335474 7.977214 7.763616 10.083326 31 H 9.938147 9.631912 8.363451 8.362690 10.491993 32 H 9.752878 9.272718 7.980115 7.821753 10.021561 33 H 7.629576 7.299335 6.023129 6.080532 8.178234 34 H 7.712628 7.242375 6.042617 5.961214 7.974414 26 27 28 29 30 26 H 0.000000 27 H 2.487842 0.000000 28 H 4.289279 2.457757 0.000000 29 C 10.466301 9.203553 6.811286 0.000000 30 H 10.950443 9.799401 7.393800 1.098721 0.000000 31 H 10.987844 9.514429 7.098840 1.099003 1.760630 32 H 10.802084 9.644322 7.335925 1.095612 1.774681 33 H 8.697713 7.345533 4.904089 2.205039 2.570215 34 H 8.723678 7.750931 5.663796 2.680214 3.469682 31 32 33 34 31 H 0.000000 32 H 1.774078 0.000000 33 H 2.580162 3.106105 0.000000 34 H 3.432987 2.362670 3.044896 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2640276 0.3029837 0.2989536 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6290115326 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000306 -0.000735 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937180802 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004941879 0.006710618 -0.005852308 2 6 0.004227175 -0.006550137 0.006539773 3 6 0.001605270 -0.001800745 -0.000363734 4 1 -0.000485793 0.001395345 0.000081182 5 6 0.000120749 0.000057615 0.000063663 6 1 -0.000019686 0.000007900 -0.000000199 7 1 0.000018539 -0.000033072 0.000011662 8 1 -0.000001199 -0.000001551 0.000016384 9 14 0.000049940 -0.000031737 0.000027335 10 6 -0.000022354 -0.000024714 -0.000047385 11 1 0.000063431 -0.000060766 0.000084880 12 1 -0.000051830 0.000115603 0.000018243 13 1 -0.000038507 -0.000066555 -0.000106665 14 6 -0.000024003 0.000005821 -0.000008192 15 1 0.000053346 0.000012283 -0.000005616 16 1 -0.000034800 -0.000025916 -0.000040242 17 1 -0.000022479 0.000037789 0.000051488 18 6 -0.000025583 -0.000010891 0.000036922 19 6 0.000015388 -0.000058286 -0.000014852 20 6 -0.000005862 0.000006423 0.000005822 21 6 -0.000004802 -0.000001857 0.000000927 22 6 -0.000001569 0.000005516 -0.000000370 23 6 -0.000035041 0.000112091 0.000033763 24 1 0.000003817 -0.000017540 -0.000005687 25 1 -0.000000775 -0.000003117 0.000000366 26 1 -0.000002549 0.000002336 0.000002897 27 1 -0.000001269 0.000001257 0.000002573 28 1 0.000001491 -0.000006820 -0.000000201 29 6 -0.000487749 0.000329048 -0.000411357 30 1 -0.000022111 -0.000051152 -0.000049289 31 1 -0.000074319 0.000006788 0.000003631 32 1 0.000055939 0.000004524 0.000001941 33 1 -0.000222643 0.000344234 -0.000220897 34 1 0.000311719 -0.000410336 0.000143540 ------------------------------------------------------------------- Cartesian Forces: Max 0.006710618 RMS 0.001457011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011242739 RMS 0.000865855 Search for a local minimum. Step number 107 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846169 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05735 0.00028 0.00000 0.00123 0.00123 2.05858 R4 2.86920 0.00065 0.00000 0.00288 0.00288 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08521 -0.00002 0.00000 -0.00007 -0.00007 2.08514 R7 2.92561 0.00005 0.00000 0.00022 0.00022 2.92583 R8 3.63921 0.00002 0.00000 0.00011 0.00011 3.63932 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06786 0.00002 0.00000 0.00008 0.00008 2.06794 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57627 0.00002 0.00000 0.00009 0.00009 3.57636 R13 3.58842 0.00003 0.00000 0.00015 0.00015 3.58858 R14 3.58800 0.00000 0.00000 -0.00001 -0.00001 3.58799 R15 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07174 R16 2.07101 0.00001 0.00000 0.00005 0.00005 2.07106 R17 2.07112 -0.00001 0.00000 -0.00002 -0.00002 2.07110 R18 2.07248 0.00000 0.00000 0.00002 0.00002 2.07250 R19 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07201 R20 2.06944 0.00000 0.00000 -0.00001 -0.00001 2.06943 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65808 -0.00001 0.00000 -0.00003 -0.00003 2.65806 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63674 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63882 0.00000 0.00000 -0.00001 -0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 -0.00001 0.00000 -0.00003 -0.00003 2.07625 R33 2.07681 -0.00002 0.00000 -0.00008 -0.00008 2.07674 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17056 0.00048 0.00000 0.00213 0.00213 2.17268 A2 2.09326 0.00014 0.00000 0.00064 0.00064 2.09390 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25185 0.00027 0.00000 0.00122 0.00122 2.25307 A5 2.03553 0.00029 0.00000 0.00131 0.00131 2.03684 A6 1.99581 -0.00057 0.00000 -0.00253 -0.00253 1.99328 A7 1.88769 -0.00003 0.00000 -0.00018 -0.00018 1.88751 A8 1.90935 0.00020 0.00000 0.00027 0.00027 1.90962 A9 2.03695 -0.00005 0.00000 0.00032 0.00032 2.03727 A10 1.85213 0.00040 0.00000 0.00003 0.00003 1.85217 A11 1.85221 -0.00035 0.00000 0.00004 0.00004 1.85225 A12 1.91583 -0.00013 0.00000 -0.00051 -0.00051 1.91532 A13 1.93288 -0.00002 0.00000 -0.00008 -0.00008 1.93280 A14 1.95259 0.00005 0.00000 0.00024 0.00024 1.95283 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87955 -0.00001 0.00000 -0.00005 -0.00005 1.87949 A17 1.86958 0.00000 0.00000 0.00000 0.00000 1.86958 A18 1.88157 -0.00002 0.00000 -0.00010 -0.00010 1.88147 A19 1.91912 0.00000 0.00000 -0.00001 -0.00001 1.91911 A20 1.97638 0.00003 0.00000 0.00012 0.00012 1.97649 A21 1.87220 0.00000 0.00000 -0.00002 -0.00002 1.87218 A22 1.90843 -0.00001 0.00000 -0.00004 -0.00004 1.90839 A23 1.92297 0.00001 0.00000 0.00002 0.00002 1.92299 A24 1.86352 -0.00001 0.00000 -0.00006 -0.00006 1.86346 A25 1.94257 0.00001 0.00000 0.00003 0.00003 1.94260 A26 1.92025 0.00003 0.00000 0.00012 0.00012 1.92037 A27 1.96229 -0.00001 0.00000 -0.00006 -0.00006 1.96223 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88173 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87382 -0.00001 0.00000 -0.00003 -0.00003 1.87379 A31 1.91035 0.00001 0.00000 0.00003 0.00003 1.91037 A32 1.95891 -0.00001 0.00000 -0.00005 -0.00005 1.95886 A33 1.96210 0.00003 0.00000 0.00013 0.00013 1.96223 A34 1.87426 0.00000 0.00000 -0.00001 -0.00001 1.87426 A35 1.87496 -0.00002 0.00000 -0.00007 -0.00007 1.87489 A36 1.87933 -0.00001 0.00000 -0.00004 -0.00004 1.87929 A37 2.10183 0.00000 0.00000 0.00002 0.00002 2.10185 A38 2.13617 0.00000 0.00000 -0.00002 -0.00002 2.13615 A39 2.04518 0.00000 0.00000 0.00000 0.00000 2.04518 A40 2.12305 0.00000 0.00000 0.00000 0.00000 2.12305 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12196 0.00000 0.00000 0.00001 0.00001 2.12197 A53 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A54 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94434 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88407 -0.00001 0.00000 -0.00005 -0.00005 1.88401 A60 1.88278 -0.00001 0.00000 -0.00002 -0.00002 1.88276 D1 3.11909 -0.00031 0.00000 -0.00008 -0.00008 3.11901 D2 -0.02299 0.00031 0.00000 0.00008 0.00008 -0.02291 D3 0.00967 -0.00031 0.00000 -0.00011 -0.00011 0.00957 D4 -3.13241 0.00030 0.00000 0.00005 0.00005 -3.13236 D5 2.15136 -0.00006 0.00000 -0.00025 -0.00025 2.15111 D6 -2.05925 -0.00003 0.00000 -0.00013 -0.00013 -2.05938 D7 0.04510 -0.00004 0.00000 -0.00020 -0.00020 0.04490 D8 -1.02117 -0.00004 0.00000 -0.00017 -0.00017 -1.02134 D9 1.05140 -0.00001 0.00000 -0.00004 -0.00004 1.05136 D10 -3.12744 -0.00003 0.00000 -0.00012 -0.00012 -3.12755 D11 -1.39626 0.00113 0.00000 0.00000 0.00000 -1.39626 D12 2.87690 0.00057 0.00000 -0.00009 -0.00009 2.87681 D13 0.68912 0.00061 0.00000 0.00013 0.00013 0.68925 D14 1.74581 0.00053 0.00000 -0.00015 -0.00015 1.74566 D15 -0.26422 -0.00004 0.00000 -0.00024 -0.00024 -0.26445 D16 -2.45199 0.00001 0.00000 -0.00002 -0.00002 -2.45202 D17 0.96651 0.00008 0.00000 -0.00017 -0.00017 0.96634 D18 3.06348 0.00009 0.00000 -0.00013 -0.00013 3.06335 D19 -1.11232 0.00009 0.00000 -0.00011 -0.00011 -1.11243 D20 -1.06617 -0.00020 0.00000 -0.00011 -0.00011 -1.06629 D21 1.03079 -0.00019 0.00000 -0.00008 -0.00008 1.03072 D22 3.13818 -0.00018 0.00000 -0.00005 -0.00005 3.13813 D23 -3.06058 0.00007 0.00000 0.00007 0.00007 -3.06052 D24 -0.96362 0.00008 0.00000 0.00010 0.00010 -0.96352 D25 1.14377 0.00008 0.00000 0.00012 0.00012 1.14390 D26 1.04566 0.00011 0.00000 -0.00013 -0.00013 1.04552 D27 -1.09493 0.00011 0.00000 -0.00015 -0.00015 -1.09508 D28 3.13681 0.00011 0.00000 -0.00013 -0.00013 3.13668 D29 -3.13321 -0.00023 0.00000 -0.00013 -0.00013 -3.13334 D30 1.00938 -0.00024 0.00000 -0.00015 -0.00015 1.00923 D31 -1.04206 -0.00023 0.00000 -0.00013 -0.00013 -1.04218 D32 -1.13886 -0.00001 0.00000 -0.00031 -0.00031 -1.13917 D33 3.00374 -0.00001 0.00000 -0.00033 -0.00033 3.00341 D34 0.95230 -0.00001 0.00000 -0.00031 -0.00031 0.95199 D35 -3.08008 -0.00009 0.00000 -0.00041 -0.00041 -3.08049 D36 -0.99528 -0.00009 0.00000 -0.00040 -0.00040 -0.99568 D37 1.09223 -0.00009 0.00000 -0.00040 -0.00040 1.09183 D38 -0.89990 -0.00007 0.00000 -0.00030 -0.00030 -0.90020 D39 1.18491 -0.00007 0.00000 -0.00029 -0.00029 1.18461 D40 -3.01077 -0.00006 0.00000 -0.00029 -0.00029 -3.01106 D41 1.14310 -0.00009 0.00000 -0.00039 -0.00039 1.14271 D42 -3.05528 -0.00009 0.00000 -0.00038 -0.00038 -3.05567 D43 -0.96778 -0.00008 0.00000 -0.00038 -0.00038 -0.96815 D44 -2.91578 0.00004 0.00000 0.00020 0.00020 -2.91558 D45 -0.83655 0.00004 0.00000 0.00017 0.00017 -0.83637 D46 1.28529 0.00004 0.00000 0.00018 0.00018 1.28547 D47 1.22090 0.00004 0.00000 0.00016 0.00016 1.22106 D48 -2.98306 0.00003 0.00000 0.00014 0.00014 -2.98292 D49 -0.86122 0.00003 0.00000 0.00015 0.00015 -0.86108 D50 -0.85927 0.00004 0.00000 0.00019 0.00019 -0.85908 D51 1.21996 0.00004 0.00000 0.00017 0.00017 1.22013 D52 -2.94139 0.00004 0.00000 0.00018 0.00018 -2.94122 D53 1.24210 -0.00005 0.00000 -0.00022 -0.00022 1.24188 D54 -1.89669 -0.00007 0.00000 -0.00030 -0.00030 -1.89699 D55 -2.95239 -0.00005 0.00000 -0.00024 -0.00024 -2.95263 D56 0.19200 -0.00007 0.00000 -0.00032 -0.00032 0.19168 D57 -0.88168 -0.00007 0.00000 -0.00031 -0.00031 -0.88199 D58 2.26271 -0.00009 0.00000 -0.00039 -0.00039 2.26232 D59 -3.13598 -0.00002 0.00000 -0.00007 -0.00007 -3.13605 D60 0.00852 -0.00002 0.00000 -0.00008 -0.00008 0.00844 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D63 3.13810 0.00002 0.00000 0.00007 0.00007 3.13817 D64 -0.00753 0.00002 0.00000 0.00009 0.00009 -0.00744 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13678 0.00000 0.00000 0.00001 0.00001 3.13679 D67 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00268 D68 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D72 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D73 3.13929 0.00000 0.00000 0.00001 0.00001 3.13929 D74 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D75 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D76 -3.13870 0.00000 0.00000 -0.00001 -0.00001 -3.13870 D77 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D78 0.00127 0.00000 0.00000 -0.00001 -0.00001 0.00126 D79 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D80 -3.13927 0.00000 0.00000 -0.00001 -0.00001 -3.13928 D81 3.13903 0.00000 0.00000 0.00001 0.00001 3.13903 D82 0.00143 0.00000 0.00000 -0.00001 -0.00001 0.00142 Item Value Threshold Converged? Maximum Force 0.011243 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.029094 0.001800 NO RMS Displacement 0.008468 0.001200 NO Predicted change in Energy=-3.804482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363365 0.689883 0.310094 2 6 0 0.447025 -0.185360 0.952964 3 6 0 1.523416 0.089432 1.990158 4 1 0 2.431845 0.425807 1.461837 5 6 0 1.903689 -1.232979 2.699948 6 1 0 2.207892 -1.993290 1.968605 7 1 0 2.732459 -1.095879 3.401265 8 1 0 1.054958 -1.644971 3.260097 9 14 0 1.135570 1.444080 3.302933 10 6 0 -0.407096 0.965084 4.289041 11 1 0 -0.684197 1.750820 5.001600 12 1 0 -1.254349 0.813788 3.610511 13 1 0 -0.270484 0.035839 4.853847 14 6 0 0.889574 3.169611 2.549139 15 1 0 0.904067 3.922158 3.346794 16 1 0 1.683788 3.429303 1.839204 17 1 0 -0.067915 3.264462 2.026212 18 6 0 2.640049 1.559191 4.455443 19 6 0 3.848922 2.118181 3.996802 20 6 0 4.971938 2.209371 4.819837 21 6 0 4.913051 1.742768 6.134652 22 6 0 3.727215 1.187108 6.615818 23 6 0 2.608761 1.097641 5.783776 24 1 0 1.695372 0.662505 6.182731 25 1 0 3.671721 0.823763 7.639152 26 1 0 5.785406 1.813579 6.779428 27 1 0 5.891451 2.645833 4.437327 28 1 0 3.920081 2.494230 2.977438 29 6 0 -1.382657 0.303333 -0.726611 30 1 0 -2.389064 0.644334 -0.447294 31 1 0 -1.158112 0.760632 -1.700353 32 1 0 -1.420767 -0.782703 -0.865925 33 1 0 -0.280148 1.757254 0.511311 34 1 0 0.323781 -1.244181 0.703633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596748 1.519836 0.000000 4 H 3.034707 2.138221 1.103410 0.000000 5 C 3.814228 2.504262 1.548283 2.136220 0.000000 6 H 4.069575 2.720439 2.192419 2.481733 1.097941 7 H 4.725295 3.470797 2.204080 2.483400 1.094304 8 H 4.020660 2.796946 2.200081 3.068824 1.097201 9 Si 3.431138 2.941347 1.925844 2.471203 2.849604 10 C 3.988692 3.630764 3.127061 4.042708 3.563204 11 H 4.820659 4.628165 4.086876 4.898500 4.571412 12 H 3.420812 3.309913 3.296395 4.284315 3.871896 13 H 4.591524 3.972485 3.379596 4.354353 3.313036 14 C 3.568225 3.741585 3.194013 3.330059 4.520395 15 H 4.612541 4.776088 4.112644 4.255777 5.290850 16 H 3.746123 3.921836 3.347125 3.118171 4.746168 17 H 3.108184 3.649424 3.551683 3.824302 4.956624 18 C 5.192313 4.485552 3.079723 3.207739 3.379380 19 C 5.777129 5.113136 3.681090 3.361292 4.086078 20 C 7.149272 6.415784 4.938981 4.572674 5.075220 21 C 7.929351 7.107246 5.603568 5.452153 5.450552 22 C 7.532744 6.686645 5.240072 5.368527 4.951374 23 C 6.241875 5.445727 4.072591 4.377422 3.929238 24 H 6.223103 5.443134 4.235051 4.783854 3.970647 25 H 8.367492 7.491468 6.088151 6.313072 5.634879 26 H 8.995686 8.151181 6.638852 6.438095 6.402453 27 H 7.744838 7.056785 5.621703 5.074537 5.828028 28 H 5.358946 4.831234 3.535785 2.964839 4.246755 29 C 1.504372 2.531310 3.983949 4.399401 4.990153 30 H 2.163138 3.269941 4.642908 5.189769 5.644215 31 H 2.162990 3.242138 4.610962 4.795763 5.719419 32 H 2.160932 2.674663 4.193572 4.660642 4.895937 33 H 1.089354 2.120752 2.867309 3.167201 4.301252 34 H 2.089892 1.094741 2.207441 2.794220 2.545880 6 7 8 9 10 6 H 0.000000 7 H 1.770038 0.000000 8 H 1.765937 1.770717 0.000000 9 Si 3.840029 3.001852 3.090400 0.000000 10 C 4.579799 3.859083 3.163656 1.892528 0.000000 11 H 5.619751 4.726341 4.193911 2.508208 1.096315 12 H 4.750016 4.425522 3.391340 2.490699 1.095960 13 H 4.310955 3.522562 2.668700 2.522987 1.095978 14 C 5.360087 4.724061 4.869601 1.898993 3.093307 15 H 6.212237 5.341037 5.569849 2.489254 3.369164 16 H 5.449399 4.900716 5.306847 2.526689 4.055351 17 H 5.729448 5.361478 5.185157 2.528277 3.243852 18 C 4.357895 2.858187 3.769354 1.898681 3.108978 19 C 4.869370 3.454177 4.744501 2.880651 4.419132 20 C 5.782028 4.237015 5.712397 4.195759 5.546531 21 C 6.215462 4.503810 5.884278 4.730455 5.684632 22 C 5.832655 4.066315 5.140282 4.214008 4.749286 23 C 4.926468 3.240863 4.037968 2.906010 3.368561 24 H 5.007473 3.450220 3.778408 3.036029 2.845697 25 H 6.498745 4.746253 5.667293 5.061585 5.280148 26 H 7.101752 5.403464 6.835525 5.817519 6.728229 27 H 6.417528 5.005304 6.571799 5.034825 6.520629 28 H 4.907869 3.805123 5.042005 2.993705 4.773160 29 C 5.042887 5.994275 5.062776 4.886716 5.152319 30 H 5.824571 6.638505 5.554004 5.208344 5.144312 31 H 5.689931 6.679048 5.940595 5.546255 6.039756 32 H 4.761013 5.962908 4.888433 5.373341 5.536782 33 H 4.730817 5.056481 4.573125 3.145710 3.861980 34 H 2.389810 3.619522 2.689007 3.826501 4.274363 11 12 13 14 15 11 H 0.000000 12 H 1.771505 0.000000 13 H 1.770353 1.766092 0.000000 14 C 3.241032 3.357501 4.059303 0.000000 15 H 3.158430 3.793451 4.330619 1.096718 0.000000 16 H 4.292482 4.314058 4.941948 1.096460 1.767398 17 H 3.394680 3.150148 4.296576 1.095096 1.766706 18 C 3.374258 4.054118 3.309159 3.048214 3.134700 19 C 4.657654 5.281480 4.694698 3.458175 3.514116 20 C 5.677603 6.494365 5.675244 4.769049 4.653071 21 C 5.710784 6.728381 5.605631 5.574957 5.347321 22 C 4.731175 5.829855 4.517915 5.340449 5.112453 23 C 3.447030 4.441539 3.206594 4.208508 4.101556 24 H 2.870862 3.916638 2.454228 4.487525 4.392498 25 H 5.175918 6.363663 4.890780 6.257122 5.973633 26 H 6.709722 7.784585 6.598638 6.610851 6.329025 27 H 6.660225 7.423103 6.704849 5.371999 5.262343 28 H 5.084218 5.477170 5.208209 3.134255 3.357342 29 C 5.949409 4.368942 5.696490 4.910104 5.909114 30 H 5.815612 4.216880 5.741145 5.109316 5.998663 31 H 6.791262 5.312002 6.653627 5.296638 6.302501 32 H 6.433438 4.755519 5.891430 5.711490 6.729604 33 H 4.508436 3.382933 4.671294 2.741486 3.758875 34 H 5.334658 3.895596 4.383592 4.817425 5.832161 16 17 18 19 20 16 H 0.000000 17 H 1.769352 0.000000 18 C 3.355065 4.017734 0.000000 19 C 3.325970 4.531975 1.408615 0.000000 20 C 4.602645 5.858130 2.448106 1.395302 0.000000 21 C 5.632354 6.633616 2.831957 2.417376 1.396397 22 C 5.658539 6.307368 2.446956 2.782257 2.412448 23 C 4.674599 5.096960 1.406583 2.402661 2.783834 24 H 5.149906 5.211144 2.163327 3.396330 3.871196 25 H 6.661840 7.172656 3.426544 3.869578 3.399854 26 H 6.621152 7.678509 3.919042 3.403787 2.158328 27 H 5.006845 6.458345 3.428226 2.155087 1.087344 28 H 2.677862 4.171595 2.167321 1.088843 2.140557 29 C 5.075252 4.251454 6.679299 7.278305 8.647367 30 H 5.438038 4.286145 7.082781 7.799660 9.185661 31 H 5.265611 4.620062 7.277194 7.705251 9.065828 32 H 5.890414 5.155017 7.091661 7.735041 9.063503 33 H 2.901051 2.147474 4.911513 5.415546 6.808247 34 H 4.998060 4.714924 5.224948 5.880227 7.104614 21 22 23 24 25 21 C 0.000000 22 C 1.395165 0.000000 23 C 2.418482 1.396866 0.000000 24 H 3.394516 2.142699 1.087561 0.000000 25 H 2.156152 1.087342 2.155762 2.460309 0.000000 26 H 1.087085 2.157634 3.405138 4.290617 2.487273 27 H 2.157245 3.399650 3.871159 4.958538 4.301026 28 H 3.393919 3.870862 3.397876 4.310273 4.958197 29 C 9.422571 8.989055 7.677727 7.572468 9.787930 30 H 9.891888 9.359008 8.000624 7.787181 10.107221 31 H 9.960467 9.654377 8.385410 8.384212 10.514638 32 H 9.772580 9.292919 7.999457 7.841078 10.042434 33 H 7.654508 7.324550 6.048122 6.104602 8.203340 34 H 7.712278 7.242131 6.042609 5.961311 7.974115 26 27 28 29 30 26 H 0.000000 27 H 2.487837 0.000000 28 H 4.289272 2.457754 0.000000 29 C 10.488212 9.223134 6.829278 0.000000 30 H 10.973360 9.820002 7.413247 1.098705 0.000000 31 H 11.010351 9.535273 7.118647 1.098962 1.760376 32 H 10.822247 9.661670 7.350809 1.095598 1.774622 33 H 8.722581 7.368298 4.926139 2.204963 2.570027 34 H 8.723218 7.750589 5.663858 2.711518 3.500093 31 32 33 34 31 H 0.000000 32 H 1.774018 0.000000 33 H 2.579831 3.106311 0.000000 34 H 3.463298 2.391636 3.067626 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633087 0.3020266 0.2979970 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5390657975 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000260 0.000735 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936956235 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011289349 -0.011126989 0.007124386 2 6 -0.012015887 0.011415811 -0.006424410 3 6 0.000554054 -0.001369683 -0.001251041 4 1 -0.000472165 0.001457777 0.000056151 5 6 -0.000106415 -0.000059738 -0.000104540 6 1 0.000000180 -0.000023133 -0.000010313 7 1 -0.000001658 0.000052004 -0.000053963 8 1 0.000021826 0.000022826 -0.000000420 9 14 -0.000166793 0.000112041 -0.000030946 10 6 -0.000031927 -0.000039562 -0.000065193 11 1 0.000083417 -0.000054455 0.000094038 12 1 0.000008014 0.000112910 -0.000002133 13 1 -0.000041043 -0.000074251 -0.000086939 14 6 0.000000113 -0.000039620 -0.000041860 15 1 0.000057990 -0.000006304 -0.000002860 16 1 -0.000028474 -0.000019390 -0.000042094 17 1 -0.000030594 -0.000020287 0.000039450 18 6 -0.000021146 -0.000024375 0.000023579 19 6 0.000025202 -0.000059516 -0.000023722 20 6 -0.000000621 0.000010781 0.000001212 21 6 0.000003903 0.000000832 0.000002556 22 6 -0.000004950 0.000003486 0.000008140 23 6 -0.000044274 0.000100873 0.000046082 24 1 0.000003720 -0.000016717 -0.000006252 25 1 -0.000001369 -0.000002822 0.000000160 26 1 -0.000002432 0.000002320 0.000002333 27 1 -0.000001847 0.000001654 0.000002443 28 1 0.000001276 -0.000004537 -0.000002202 29 6 0.000820531 -0.000567117 0.000729531 30 1 0.000025607 0.000004140 0.000126507 31 1 0.000079840 0.000070315 0.000015407 32 1 -0.000022900 0.000001157 -0.000077146 33 1 0.000465774 -0.000578582 0.000299491 34 1 -0.000446302 0.000718152 -0.000345431 ------------------------------------------------------------------- Cartesian Forces: Max 0.012015887 RMS 0.002479899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019349091 RMS 0.001477451 Search for a local minimum. Step number 108 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847017 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84019 R3 2.05858 -0.00048 0.00000 -0.00123 -0.00123 2.05735 R4 2.87207 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08514 0.00003 0.00000 0.00007 0.00007 2.08521 R7 2.92583 -0.00009 0.00000 -0.00023 -0.00023 2.92560 R8 3.63932 -0.00004 0.00000 -0.00011 -0.00011 3.63921 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06794 -0.00003 0.00000 -0.00008 -0.00008 2.06786 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57636 -0.00004 0.00000 -0.00009 -0.00009 3.57627 R13 3.58858 -0.00006 0.00000 -0.00015 -0.00015 3.58843 R14 3.58799 0.00000 0.00000 0.00001 0.00001 3.58799 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07174 R16 2.07106 -0.00002 0.00000 -0.00006 -0.00006 2.07101 R17 2.07110 0.00001 0.00000 0.00003 0.00003 2.07113 R18 2.07250 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R19 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R20 2.06943 0.00001 0.00000 0.00001 0.00001 2.06944 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65806 0.00001 0.00000 0.00002 0.00002 2.65808 R23 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63881 0.00000 0.00000 0.00001 0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07625 0.00001 0.00000 0.00003 0.00003 2.07628 R33 2.07674 0.00003 0.00000 0.00008 0.00008 2.07681 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17268 -0.00082 0.00000 -0.00212 -0.00212 2.17056 A2 2.09390 -0.00025 0.00000 -0.00064 -0.00064 2.09326 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25307 -0.00047 0.00000 -0.00122 -0.00122 2.25184 A5 2.03684 -0.00050 0.00000 -0.00130 -0.00130 2.03553 A6 1.99328 0.00098 0.00000 0.00253 0.00253 1.99581 A7 1.88751 0.00007 0.00000 0.00016 0.00016 1.88766 A8 1.90962 0.00004 0.00000 -0.00025 -0.00025 1.90936 A9 2.03727 -0.00026 0.00000 -0.00034 -0.00034 2.03693 A10 1.85217 0.00039 0.00000 0.00000 0.00000 1.85216 A11 1.85225 -0.00039 0.00000 -0.00008 -0.00008 1.85217 A12 1.91532 0.00020 0.00000 0.00055 0.00055 1.91587 A13 1.93280 0.00003 0.00000 0.00008 0.00008 1.93288 A14 1.95283 -0.00009 0.00000 -0.00024 -0.00024 1.95258 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87949 0.00002 0.00000 0.00006 0.00006 1.87955 A17 1.86958 0.00000 0.00000 -0.00001 -0.00001 1.86958 A18 1.88147 0.00004 0.00000 0.00010 0.00010 1.88157 A19 1.91911 0.00002 0.00000 0.00004 0.00004 1.91915 A20 1.97649 -0.00006 0.00000 -0.00017 -0.00017 1.97633 A21 1.87218 0.00001 0.00000 0.00003 0.00003 1.87221 A22 1.90839 0.00003 0.00000 0.00008 0.00008 1.90846 A23 1.92299 -0.00002 0.00000 -0.00005 -0.00005 1.92294 A24 1.86346 0.00002 0.00000 0.00006 0.00006 1.86352 A25 1.94260 -0.00001 0.00000 -0.00002 -0.00002 1.94258 A26 1.92037 -0.00004 0.00000 -0.00011 -0.00011 1.92027 A27 1.96223 0.00001 0.00000 0.00003 0.00003 1.96226 A28 1.88173 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87991 A30 1.87379 0.00001 0.00000 0.00003 0.00003 1.87382 A31 1.91037 0.00000 0.00000 -0.00001 -0.00001 1.91037 A32 1.95886 0.00001 0.00000 0.00002 0.00002 1.95888 A33 1.96223 -0.00005 0.00000 -0.00012 -0.00012 1.96211 A34 1.87426 0.00000 0.00000 0.00000 0.00000 1.87426 A35 1.87489 0.00003 0.00000 0.00007 0.00007 1.87496 A36 1.87929 0.00001 0.00000 0.00004 0.00004 1.87933 A37 2.10185 0.00000 0.00000 -0.00001 -0.00001 2.10184 A38 2.13615 0.00000 0.00000 0.00000 0.00000 2.13616 A39 2.04518 0.00000 0.00000 0.00001 0.00001 2.04518 A40 2.12305 0.00000 0.00000 0.00000 0.00000 2.12305 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 -0.00001 -0.00001 2.12196 A53 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A54 2.07097 0.00000 0.00000 0.00001 0.00001 2.07098 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94434 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88401 0.00002 0.00000 0.00005 0.00005 1.88406 A60 1.88276 0.00001 0.00000 0.00003 0.00003 1.88278 D1 3.11901 -0.00028 0.00000 0.00004 0.00004 3.11905 D2 -0.02291 0.00029 0.00000 0.00001 0.00001 -0.02291 D3 0.00957 -0.00029 0.00000 0.00001 0.00001 0.00958 D4 -3.13236 0.00028 0.00000 -0.00002 -0.00002 -3.13238 D5 2.15111 -0.00001 0.00000 -0.00001 -0.00001 2.15109 D6 -2.05938 -0.00005 0.00000 -0.00014 -0.00014 -2.05952 D7 0.04490 -0.00002 0.00000 -0.00006 -0.00006 0.04483 D8 -1.02134 -0.00002 0.00000 -0.00004 -0.00004 -1.02138 D9 1.05136 -0.00006 0.00000 -0.00017 -0.00017 1.05119 D10 -3.12755 -0.00003 0.00000 -0.00009 -0.00009 -3.12764 D11 -1.39626 0.00113 0.00000 0.00000 0.00000 -1.39626 D12 2.87681 0.00061 0.00000 0.00005 0.00005 2.87686 D13 0.68925 0.00050 0.00000 -0.00021 -0.00021 0.68904 D14 1.74566 0.00057 0.00000 0.00003 0.00003 1.74569 D15 -0.26445 0.00005 0.00000 0.00008 0.00008 -0.26437 D16 -2.45202 -0.00006 0.00000 -0.00018 -0.00018 -2.45220 D17 0.96634 0.00015 0.00000 0.00009 0.00009 0.96644 D18 3.06335 0.00014 0.00000 0.00006 0.00006 3.06341 D19 -1.11243 0.00013 0.00000 0.00003 0.00003 -1.11239 D20 -1.06629 -0.00016 0.00000 0.00004 0.00004 -1.06625 D21 1.03072 -0.00017 0.00000 0.00001 0.00001 1.03072 D22 3.13813 -0.00018 0.00000 -0.00002 -0.00002 3.13810 D23 -3.06052 0.00000 0.00000 -0.00013 -0.00013 -3.06065 D24 -0.96352 -0.00001 0.00000 -0.00016 -0.00016 -0.96368 D25 1.14390 -0.00002 0.00000 -0.00019 -0.00019 1.14370 D26 1.04552 0.00011 0.00000 -0.00009 -0.00009 1.04543 D27 -1.09508 0.00010 0.00000 -0.00010 -0.00010 -1.09519 D28 3.13668 0.00010 0.00000 -0.00010 -0.00010 3.13658 D29 -3.13334 -0.00026 0.00000 -0.00016 -0.00016 -3.13351 D30 1.00923 -0.00027 0.00000 -0.00017 -0.00017 1.00906 D31 -1.04218 -0.00027 0.00000 -0.00018 -0.00018 -1.04236 D32 -1.13917 0.00008 0.00000 0.00005 0.00005 -1.13911 D33 3.00341 0.00008 0.00000 0.00004 0.00004 3.00345 D34 0.95199 0.00008 0.00000 0.00004 0.00004 0.95203 D35 -3.08049 -0.00006 0.00000 -0.00015 -0.00015 -3.08064 D36 -0.99568 -0.00005 0.00000 -0.00014 -0.00014 -0.99582 D37 1.09183 -0.00006 0.00000 -0.00015 -0.00015 1.09168 D38 -0.90020 -0.00011 0.00000 -0.00028 -0.00028 -0.90047 D39 1.18461 -0.00010 0.00000 -0.00027 -0.00027 1.18434 D40 -3.01106 -0.00011 0.00000 -0.00028 -0.00028 -3.01134 D41 1.14271 -0.00007 0.00000 -0.00019 -0.00019 1.14253 D42 -3.05567 -0.00007 0.00000 -0.00018 -0.00018 -3.05584 D43 -0.96815 -0.00007 0.00000 -0.00019 -0.00019 -0.96834 D44 -2.91558 0.00003 0.00000 0.00009 0.00009 -2.91550 D45 -0.83637 0.00004 0.00000 0.00010 0.00010 -0.83627 D46 1.28547 0.00003 0.00000 0.00008 0.00008 1.28554 D47 1.22106 0.00004 0.00000 0.00009 0.00009 1.22115 D48 -2.98292 0.00004 0.00000 0.00011 0.00011 -2.98281 D49 -0.86108 0.00003 0.00000 0.00008 0.00008 -0.86100 D50 -0.85908 0.00003 0.00000 0.00007 0.00007 -0.85901 D51 1.22013 0.00003 0.00000 0.00009 0.00009 1.22022 D52 -2.94122 0.00002 0.00000 0.00006 0.00006 -2.94115 D53 1.24188 -0.00008 0.00000 -0.00022 -0.00022 1.24166 D54 -1.89699 -0.00010 0.00000 -0.00026 -0.00026 -1.89725 D55 -2.95263 -0.00007 0.00000 -0.00017 -0.00017 -2.95280 D56 0.19168 -0.00008 0.00000 -0.00022 -0.00022 0.19147 D57 -0.88199 -0.00003 0.00000 -0.00007 -0.00007 -0.88206 D58 2.26232 -0.00004 0.00000 -0.00011 -0.00011 2.26221 D59 -3.13605 -0.00002 0.00000 -0.00004 -0.00004 -3.13610 D60 0.00844 -0.00002 0.00000 -0.00004 -0.00004 0.00840 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D63 3.13817 0.00002 0.00000 0.00004 0.00004 3.13822 D64 -0.00744 0.00002 0.00000 0.00005 0.00005 -0.00739 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13679 0.00000 0.00000 0.00001 0.00001 3.13680 D67 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D68 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D72 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D74 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D75 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D76 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13871 D77 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D78 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D79 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D80 -3.13928 0.00000 0.00000 -0.00001 -0.00001 -3.13929 D81 3.13903 0.00000 0.00000 0.00000 0.00000 3.13904 D82 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00141 Item Value Threshold Converged? Maximum Force 0.019349 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029180 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-1.408515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350715 0.681948 0.322826 2 6 0 0.443069 -0.178856 0.950508 3 6 0 1.519299 0.093468 1.986291 4 1 0 2.427673 0.430075 1.457947 5 6 0 1.899016 -1.230323 2.693541 6 1 0 2.202249 -1.989685 1.960767 7 1 0 2.728310 -1.094769 3.394476 8 1 0 1.050379 -1.642629 3.253540 9 14 0 1.132809 1.446740 3.300802 10 6 0 -0.409734 0.967601 4.286939 11 1 0 -0.685936 1.752627 5.000636 12 1 0 -1.257299 0.817825 3.608510 13 1 0 -0.273583 0.037514 4.850498 14 6 0 0.887685 3.173143 2.548916 15 1 0 0.903028 3.924848 3.347336 16 1 0 1.681764 3.433041 1.838895 17 1 0 -0.069989 3.269055 2.026508 18 6 0 2.637760 1.559557 4.452929 19 6 0 3.846902 2.118120 3.994439 20 6 0 4.970252 2.207686 4.817201 21 6 0 4.911447 1.739835 6.131583 22 6 0 3.725354 1.184561 6.612596 23 6 0 2.606559 1.096720 5.780830 24 1 0 1.692983 0.661852 6.179648 25 1 0 3.669930 0.820251 7.635591 26 1 0 5.784062 1.809381 6.776145 27 1 0 5.889959 2.643852 4.434821 28 1 0 3.918006 2.495117 2.975419 29 6 0 -1.369700 0.296616 -0.712587 30 1 0 -2.375767 0.637584 -0.431950 31 1 0 -1.145511 0.755006 -1.685944 32 1 0 -1.408191 -0.789263 -0.853125 33 1 0 -0.265239 1.747960 0.526752 34 1 0 0.317041 -1.235828 0.698128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571065 1.518314 0.000000 4 H 3.011873 2.137040 1.103446 0.000000 5 C 3.786602 2.502704 1.548163 2.136139 0.000000 6 H 4.042041 2.719272 2.192396 2.481710 1.097971 7 H 4.698100 3.469034 2.203769 2.483078 1.094263 8 H 3.994472 2.795606 2.199963 3.068745 1.097170 9 Si 3.413808 2.939759 1.925787 2.471111 2.850000 10 C 3.974829 3.629519 3.127020 4.042648 3.563722 11 H 4.810471 4.626967 4.086826 4.898403 4.571942 12 H 3.411169 3.309018 3.296329 4.284190 3.872261 13 H 4.573954 3.971187 3.379532 4.354342 3.313618 14 C 3.563027 3.740119 3.193725 3.329594 4.520422 15 H 4.608246 4.774592 4.112384 4.255322 5.291051 16 H 3.741383 3.920382 3.346770 3.117580 4.746007 17 H 3.110380 3.648163 3.551311 3.823792 4.956442 18 C 5.172903 4.483938 3.079719 3.207769 3.380032 19 C 5.758760 5.111526 3.680979 3.361175 4.086400 20 C 7.130216 6.414225 4.938932 4.572658 5.075660 21 C 7.908927 7.105724 5.603627 5.452291 5.451304 22 C 7.511868 6.685174 5.240216 5.368765 4.952390 23 C 6.221520 5.444244 4.072735 4.377640 3.930279 24 H 6.203182 5.441781 4.235265 4.784135 3.971866 25 H 8.346331 7.490072 6.088351 6.313377 5.636031 26 H 8.975072 8.149684 6.638920 6.438251 6.403205 27 H 7.726809 7.055262 5.621603 5.074447 5.828285 28 H 5.342828 4.829657 3.535546 2.964492 4.246726 29 C 1.502961 2.505612 3.958728 4.375965 4.961628 30 H 2.161595 3.244011 4.616871 5.166024 5.615296 31 H 2.161527 3.216608 4.585211 4.770459 5.691271 32 H 2.159995 2.655720 4.172732 4.641302 4.869393 33 H 1.088703 2.096160 2.837635 3.139382 4.271901 34 H 2.065094 1.093969 2.207219 2.794158 2.546438 6 7 8 9 10 6 H 0.000000 7 H 1.770067 0.000000 8 H 1.765932 1.770725 0.000000 9 Si 3.840366 3.002276 3.090830 0.000000 10 C 4.580292 3.859686 3.164355 1.892480 0.000000 11 H 5.620260 4.726996 4.194627 2.508154 1.096320 12 H 4.750331 4.425935 3.391933 2.490549 1.095931 13 H 4.311593 3.523269 2.669462 2.522978 1.095992 14 C 5.359925 4.724186 4.869766 1.898916 3.093288 15 H 6.212266 5.341388 5.570216 2.489173 3.369200 16 H 5.449011 4.900628 5.306816 2.526641 4.055327 17 H 5.729026 5.361415 5.185120 2.528118 3.243712 18 C 4.358631 2.859015 3.769921 1.898684 3.108888 19 C 4.869782 3.454542 4.744756 2.880658 4.419073 20 C 5.782645 4.237530 5.712737 4.195769 5.546462 21 C 6.216493 4.504756 5.884900 4.730469 5.684543 22 C 5.833970 4.067645 5.141182 4.214026 4.749180 23 C 4.927702 3.242241 4.038926 2.906027 3.368443 24 H 5.008888 3.451782 3.779640 3.036050 2.845567 25 H 6.500266 4.747737 5.668351 5.061608 5.280042 26 H 7.102828 5.404387 6.836145 5.817533 6.728140 27 H 6.417929 5.005559 6.571976 5.034834 6.520569 28 H 4.907830 3.805032 5.041982 2.993709 4.773126 29 C 5.013264 5.966373 5.034642 4.867507 5.134882 30 H 5.795332 6.610158 5.524553 5.186354 5.122705 31 H 5.660330 6.651227 5.913467 5.526018 6.021785 32 H 4.732259 5.936841 4.861841 5.358310 5.523019 33 H 4.702647 5.026557 4.545582 3.120997 3.843025 34 H 2.390935 3.620001 2.689499 3.825644 4.273507 11 12 13 14 15 11 H 0.000000 12 H 1.771532 0.000000 13 H 1.770364 1.766102 0.000000 14 C 3.241154 3.357264 4.059309 0.000000 15 H 3.158600 3.793260 4.330737 1.096708 0.000000 16 H 4.292599 4.313813 4.941937 1.096466 1.767398 17 H 3.394759 3.149757 4.296421 1.095103 1.766752 18 C 3.374050 4.053972 3.309168 3.048226 3.134682 19 C 4.657536 5.281343 4.694695 3.458261 3.514171 20 C 5.677428 6.494232 5.675259 4.769127 4.653113 21 C 5.710508 6.728256 5.605677 5.574992 5.347311 22 C 4.730814 5.829740 4.517987 5.340442 5.112399 23 C 3.446656 4.441413 3.206658 4.208482 4.101490 24 H 2.870386 3.916534 2.454347 4.487460 4.392398 25 H 5.175508 6.363566 4.890881 6.257095 5.973558 26 H 6.709436 7.784463 6.598690 6.610886 6.329015 27 H 6.660092 7.422968 6.704852 5.372106 5.262419 28 H 5.084200 5.477034 5.208182 3.134400 3.357461 29 C 5.935354 4.353869 5.675960 4.899755 5.900198 30 H 5.797572 4.196281 5.716950 5.095561 5.986618 31 H 6.776195 5.296007 6.633260 5.283495 6.291130 32 H 6.422568 4.744648 5.873858 5.704874 6.723722 33 H 4.493623 3.368466 4.649782 2.729383 3.749584 34 H 5.333705 3.894401 4.383197 4.815607 5.830459 16 17 18 19 20 16 H 0.000000 17 H 1.769386 0.000000 18 C 3.355152 4.017687 0.000000 19 C 3.326141 4.532046 1.408628 0.000000 20 C 4.602821 5.858200 2.448119 1.395305 0.000000 21 C 5.632493 6.633616 2.831967 2.417383 1.396403 22 C 5.658635 6.307294 2.446967 2.782275 2.412467 23 C 4.674665 5.096850 1.406596 2.402687 2.783859 24 H 5.149928 5.210965 2.163339 3.396355 3.871222 25 H 6.661919 7.172549 3.426556 3.869596 3.399872 26 H 6.621297 7.678517 3.919052 3.403792 2.158332 27 H 5.007051 6.458470 3.428239 2.155089 1.087343 28 H 2.678090 4.171752 2.167335 1.088846 2.140561 29 C 5.065437 4.245855 6.658627 7.258575 8.627036 30 H 5.425391 4.276127 7.060278 7.778594 9.164213 31 H 5.252603 4.610801 7.255770 7.684336 9.044542 32 H 5.884101 5.152962 7.073957 7.718015 9.045376 33 H 2.889989 2.145022 4.886487 5.391806 6.784517 34 H 4.996214 4.712574 5.224791 5.880013 7.104711 21 22 23 24 25 21 C 0.000000 22 C 1.395177 0.000000 23 C 2.418499 1.396873 0.000000 24 H 3.394535 2.142709 1.087560 0.000000 25 H 2.156163 1.087341 2.155767 2.460322 0.000000 26 H 1.087085 2.157644 3.405153 4.290637 2.487283 27 H 2.157251 3.399669 3.871185 4.958563 4.301043 28 H 3.393929 3.870883 3.397903 4.310299 4.958218 29 C 9.400977 8.966958 7.656061 7.550916 9.765457 30 H 9.869064 9.335336 7.977030 7.763282 10.083107 31 H 9.938328 9.632010 8.363463 8.362611 10.492080 32 H 9.752964 9.272877 7.980257 7.821950 10.021783 33 H 7.629697 7.299298 6.023011 6.080254 8.178129 34 H 7.712689 7.242639 6.042891 5.961666 7.974818 26 27 28 29 30 26 H 0.000000 27 H 2.487841 0.000000 28 H 4.289280 2.457758 0.000000 29 C 10.466417 9.203693 6.811360 0.000000 30 H 10.950460 9.799632 7.394063 1.098722 0.000000 31 H 10.988069 9.514691 7.098978 1.099002 1.760631 32 H 10.802186 9.644254 7.335753 1.095612 1.774679 33 H 8.697858 7.345889 4.904462 2.205039 2.570286 34 H 8.723756 7.750626 5.663299 2.680223 3.469577 31 32 33 34 31 H 0.000000 32 H 1.774079 0.000000 33 H 2.580089 3.106107 0.000000 34 H 3.433115 2.362674 3.044898 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641073 0.3029795 0.2989526 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6300640858 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000305 -0.000735 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937181674 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004947208 0.006709394 -0.005846666 2 6 0.004236297 -0.006549454 0.006530484 3 6 0.001601490 -0.001795567 -0.000362384 4 1 -0.000484642 0.001391539 0.000081494 5 6 0.000120567 0.000057355 0.000063315 6 1 -0.000019476 0.000007985 -0.000000214 7 1 0.000018477 -0.000033027 0.000011748 8 1 -0.000001196 -0.000001652 0.000016217 9 14 0.000050572 -0.000033382 0.000027290 10 6 -0.000022018 -0.000024628 -0.000046813 11 1 0.000062837 -0.000060449 0.000084142 12 1 -0.000051570 0.000114672 0.000018194 13 1 -0.000038217 -0.000066025 -0.000105934 14 6 -0.000024123 0.000005815 -0.000008117 15 1 0.000052562 0.000012189 -0.000005506 16 1 -0.000034467 -0.000025574 -0.000039663 17 1 -0.000022220 0.000037519 0.000050922 18 6 -0.000026392 -0.000007596 0.000037633 19 6 0.000015558 -0.000058863 -0.000015055 20 6 -0.000005774 0.000006149 0.000005718 21 6 -0.000004824 -0.000001769 0.000000941 22 6 -0.000001466 0.000005246 -0.000000468 23 6 -0.000034257 0.000109913 0.000032972 24 1 0.000003623 -0.000016934 -0.000005458 25 1 -0.000000766 -0.000003093 0.000000369 26 1 -0.000002500 0.000002220 0.000002839 27 1 -0.000001323 0.000001411 0.000002606 28 1 0.000001292 -0.000006277 -0.000000008 29 6 -0.000487598 0.000329022 -0.000411469 30 1 -0.000021971 -0.000050645 -0.000049550 31 1 -0.000074020 0.000006273 0.000003470 32 1 0.000055538 0.000004495 0.000002339 33 1 -0.000223038 0.000344188 -0.000220478 34 1 0.000310254 -0.000410450 0.000145090 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709394 RMS 0.001456579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011242001 RMS 0.000865736 Search for a local minimum. Step number 109 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846110 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84019 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05735 0.00028 0.00000 0.00123 0.00123 2.05858 R4 2.86920 0.00065 0.00000 0.00287 0.00287 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08521 -0.00002 0.00000 -0.00007 -0.00007 2.08514 R7 2.92560 0.00005 0.00000 0.00022 0.00022 2.92582 R8 3.63921 0.00002 0.00000 0.00011 0.00011 3.63932 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06786 0.00002 0.00000 0.00008 0.00008 2.06793 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57627 0.00002 0.00000 0.00009 0.00009 3.57636 R13 3.58843 0.00003 0.00000 0.00015 0.00015 3.58858 R14 3.58799 0.00000 0.00000 -0.00001 -0.00001 3.58798 R15 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07174 R16 2.07101 0.00001 0.00000 0.00005 0.00005 2.07106 R17 2.07113 -0.00001 0.00000 -0.00002 -0.00002 2.07110 R18 2.07248 0.00000 0.00000 0.00002 0.00002 2.07249 R19 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07201 R20 2.06944 0.00000 0.00000 -0.00001 -0.00001 2.06943 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65808 -0.00001 0.00000 -0.00003 -0.00003 2.65805 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63674 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63882 0.00000 0.00000 -0.00001 -0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 -0.00001 0.00000 -0.00003 -0.00003 2.07625 R33 2.07681 -0.00002 0.00000 -0.00008 -0.00008 2.07673 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17056 0.00048 0.00000 0.00213 0.00213 2.17269 A2 2.09326 0.00014 0.00000 0.00064 0.00064 2.09390 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25184 0.00027 0.00000 0.00122 0.00122 2.25306 A5 2.03553 0.00029 0.00000 0.00131 0.00131 2.03684 A6 1.99581 -0.00057 0.00000 -0.00253 -0.00253 1.99329 A7 1.88766 -0.00003 0.00000 -0.00018 -0.00018 1.88749 A8 1.90936 0.00020 0.00000 0.00027 0.00027 1.90964 A9 2.03693 -0.00005 0.00000 0.00032 0.00032 2.03724 A10 1.85216 0.00040 0.00000 0.00003 0.00003 1.85220 A11 1.85217 -0.00035 0.00000 0.00004 0.00004 1.85222 A12 1.91587 -0.00013 0.00000 -0.00051 -0.00051 1.91536 A13 1.93288 -0.00002 0.00000 -0.00008 -0.00008 1.93280 A14 1.95258 0.00005 0.00000 0.00024 0.00024 1.95283 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87955 -0.00001 0.00000 -0.00005 -0.00005 1.87950 A17 1.86958 0.00000 0.00000 0.00000 0.00000 1.86958 A18 1.88157 -0.00002 0.00000 -0.00010 -0.00010 1.88147 A19 1.91915 0.00000 0.00000 -0.00001 -0.00001 1.91914 A20 1.97633 0.00003 0.00000 0.00012 0.00012 1.97644 A21 1.87221 0.00000 0.00000 -0.00002 -0.00002 1.87219 A22 1.90846 -0.00001 0.00000 -0.00004 -0.00004 1.90842 A23 1.92294 0.00001 0.00000 0.00002 0.00002 1.92297 A24 1.86352 -0.00001 0.00000 -0.00006 -0.00006 1.86346 A25 1.94258 0.00001 0.00000 0.00003 0.00003 1.94261 A26 1.92027 0.00003 0.00000 0.00012 0.00012 1.92039 A27 1.96226 -0.00001 0.00000 -0.00006 -0.00006 1.96220 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87382 -0.00001 0.00000 -0.00003 -0.00003 1.87379 A31 1.91037 0.00001 0.00000 0.00003 0.00003 1.91039 A32 1.95888 -0.00001 0.00000 -0.00005 -0.00005 1.95883 A33 1.96211 0.00003 0.00000 0.00013 0.00013 1.96224 A34 1.87426 0.00000 0.00000 -0.00001 -0.00001 1.87426 A35 1.87496 -0.00002 0.00000 -0.00007 -0.00007 1.87489 A36 1.87933 -0.00001 0.00000 -0.00004 -0.00004 1.87929 A37 2.10184 0.00000 0.00000 0.00002 0.00002 2.10186 A38 2.13616 0.00000 0.00000 -0.00002 -0.00002 2.13614 A39 2.04518 0.00000 0.00000 0.00000 0.00000 2.04518 A40 2.12305 0.00000 0.00000 0.00000 0.00000 2.12304 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09771 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12196 0.00000 0.00000 0.00001 0.00001 2.12197 A53 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A54 2.07098 0.00000 0.00000 0.00000 0.00000 2.07098 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94434 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88406 -0.00001 0.00000 -0.00005 -0.00005 1.88401 A60 1.88278 -0.00001 0.00000 -0.00002 -0.00002 1.88276 D1 3.11905 -0.00031 0.00000 -0.00007 -0.00007 3.11897 D2 -0.02291 0.00031 0.00000 0.00008 0.00008 -0.02283 D3 0.00958 -0.00031 0.00000 -0.00010 -0.00010 0.00947 D4 -3.13238 0.00030 0.00000 0.00005 0.00005 -3.13233 D5 2.15109 -0.00006 0.00000 -0.00025 -0.00025 2.15085 D6 -2.05952 -0.00003 0.00000 -0.00012 -0.00012 -2.05964 D7 0.04483 -0.00004 0.00000 -0.00020 -0.00020 0.04464 D8 -1.02138 -0.00004 0.00000 -0.00017 -0.00017 -1.02155 D9 1.05119 -0.00001 0.00000 -0.00004 -0.00004 1.05115 D10 -3.12764 -0.00003 0.00000 -0.00012 -0.00012 -3.12776 D11 -1.39626 0.00113 0.00000 0.00000 0.00000 -1.39626 D12 2.87686 0.00056 0.00000 -0.00009 -0.00009 2.87678 D13 0.68904 0.00061 0.00000 0.00013 0.00013 0.68917 D14 1.74569 0.00053 0.00000 -0.00015 -0.00015 1.74554 D15 -0.26437 -0.00004 0.00000 -0.00023 -0.00023 -0.26460 D16 -2.45220 0.00001 0.00000 -0.00002 -0.00002 -2.45221 D17 0.96644 0.00008 0.00000 -0.00017 -0.00017 0.96627 D18 3.06341 0.00009 0.00000 -0.00013 -0.00013 3.06328 D19 -1.11239 0.00009 0.00000 -0.00011 -0.00011 -1.11250 D20 -1.06625 -0.00019 0.00000 -0.00011 -0.00011 -1.06636 D21 1.03072 -0.00019 0.00000 -0.00007 -0.00007 1.03065 D22 3.13810 -0.00018 0.00000 -0.00005 -0.00005 3.13805 D23 -3.06065 0.00007 0.00000 0.00006 0.00006 -3.06059 D24 -0.96368 0.00007 0.00000 0.00010 0.00010 -0.96358 D25 1.14370 0.00008 0.00000 0.00012 0.00012 1.14383 D26 1.04543 0.00011 0.00000 -0.00013 -0.00013 1.04530 D27 -1.09519 0.00011 0.00000 -0.00015 -0.00015 -1.09533 D28 3.13658 0.00011 0.00000 -0.00013 -0.00013 3.13646 D29 -3.13351 -0.00023 0.00000 -0.00013 -0.00013 -3.13363 D30 1.00906 -0.00023 0.00000 -0.00015 -0.00015 1.00891 D31 -1.04236 -0.00023 0.00000 -0.00012 -0.00012 -1.04248 D32 -1.13911 -0.00001 0.00000 -0.00031 -0.00031 -1.13943 D33 3.00345 -0.00001 0.00000 -0.00033 -0.00033 3.00312 D34 0.95203 -0.00001 0.00000 -0.00030 -0.00030 0.95173 D35 -3.08064 -0.00009 0.00000 -0.00041 -0.00041 -3.08104 D36 -0.99582 -0.00009 0.00000 -0.00040 -0.00040 -0.99622 D37 1.09168 -0.00009 0.00000 -0.00040 -0.00040 1.09129 D38 -0.90047 -0.00007 0.00000 -0.00030 -0.00030 -0.90077 D39 1.18434 -0.00007 0.00000 -0.00029 -0.00029 1.18405 D40 -3.01134 -0.00006 0.00000 -0.00029 -0.00029 -3.01163 D41 1.14253 -0.00009 0.00000 -0.00039 -0.00039 1.14214 D42 -3.05584 -0.00009 0.00000 -0.00038 -0.00038 -3.05622 D43 -0.96834 -0.00008 0.00000 -0.00037 -0.00037 -0.96871 D44 -2.91550 0.00004 0.00000 0.00019 0.00019 -2.91530 D45 -0.83627 0.00004 0.00000 0.00017 0.00017 -0.83610 D46 1.28554 0.00004 0.00000 0.00018 0.00018 1.28572 D47 1.22115 0.00004 0.00000 0.00016 0.00016 1.22131 D48 -2.98281 0.00003 0.00000 0.00014 0.00014 -2.98267 D49 -0.86100 0.00003 0.00000 0.00015 0.00015 -0.86085 D50 -0.85901 0.00004 0.00000 0.00019 0.00019 -0.85881 D51 1.22022 0.00004 0.00000 0.00017 0.00017 1.22039 D52 -2.94115 0.00004 0.00000 0.00018 0.00018 -2.94097 D53 1.24166 -0.00005 0.00000 -0.00022 -0.00022 1.24144 D54 -1.89725 -0.00007 0.00000 -0.00030 -0.00030 -1.89755 D55 -2.95280 -0.00005 0.00000 -0.00024 -0.00024 -2.95304 D56 0.19147 -0.00007 0.00000 -0.00031 -0.00031 0.19116 D57 -0.88206 -0.00007 0.00000 -0.00031 -0.00031 -0.88238 D58 2.26221 -0.00009 0.00000 -0.00039 -0.00039 2.26182 D59 -3.13610 -0.00002 0.00000 -0.00007 -0.00007 -3.13616 D60 0.00840 -0.00002 0.00000 -0.00007 -0.00007 0.00833 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13822 0.00002 0.00000 0.00007 0.00007 3.13828 D64 -0.00739 0.00002 0.00000 0.00009 0.00009 -0.00730 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13680 0.00000 0.00000 0.00001 0.00001 3.13681 D67 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D68 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13929 0.00000 0.00000 0.00000 0.00000 3.13930 D74 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D75 0.00200 0.00000 0.00000 0.00000 0.00000 0.00199 D76 -3.13871 0.00000 0.00000 -0.00001 -0.00001 -3.13871 D77 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00126 0.00000 0.00000 -0.00001 -0.00001 0.00126 D79 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D80 -3.13929 0.00000 0.00000 -0.00001 -0.00001 -3.13930 D81 3.13904 0.00000 0.00000 0.00001 0.00001 3.13904 D82 0.00141 0.00000 0.00000 -0.00001 -0.00001 0.00140 Item Value Threshold Converged? Maximum Force 0.011242 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029089 0.001800 NO RMS Displacement 0.008468 0.001200 NO Predicted change in Energy=-3.797465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363620 0.689831 0.310263 2 6 0 0.447035 -0.185334 0.952907 3 6 0 1.523530 0.089553 1.989968 4 1 0 2.431802 0.426163 1.461527 5 6 0 1.904152 -1.232836 2.699599 6 1 0 2.208315 -1.993062 1.968150 7 1 0 2.733045 -1.095646 3.400752 8 1 0 1.055603 -1.644990 3.259905 9 14 0 1.135626 1.444081 3.302853 10 6 0 -0.407066 0.965031 4.288889 11 1 0 -0.683856 1.750468 5.001900 12 1 0 -1.254448 0.814330 3.610392 13 1 0 -0.270634 0.035449 4.853189 14 6 0 0.889710 3.169655 2.549121 15 1 0 0.904448 3.922208 3.346764 16 1 0 1.683841 3.429227 1.839048 17 1 0 -0.067853 3.264634 2.026350 18 6 0 2.640043 1.559106 4.455447 19 6 0 3.849101 2.117664 3.996766 20 6 0 4.972029 2.208890 4.819917 21 6 0 4.912861 1.742765 6.134890 22 6 0 3.726838 1.187539 6.616095 23 6 0 2.608474 1.098030 5.783937 24 1 0 1.694938 0.663221 6.182911 25 1 0 3.671130 0.824560 7.639547 26 1 0 5.785146 1.813610 6.779757 27 1 0 5.891691 2.645006 4.437374 28 1 0 3.920480 2.493336 2.977277 29 6 0 -1.382966 0.303220 -0.726366 30 1 0 -2.389450 0.643742 -0.446743 31 1 0 -1.158787 0.760917 -1.700004 32 1 0 -1.420686 -0.782786 -0.866017 33 1 0 -0.280633 1.757186 0.511658 34 1 0 0.324038 -1.244140 0.703388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596743 1.519836 0.000000 4 H 3.034685 2.138206 1.103411 0.000000 5 C 3.814232 2.504273 1.548277 2.136239 0.000000 6 H 4.069564 2.720424 2.192417 2.481786 1.097942 7 H 4.725292 3.470800 2.204073 2.483393 1.094303 8 H 4.020692 2.796996 2.200076 3.068837 1.097200 9 Si 3.431067 2.941325 1.925845 2.471176 2.849637 10 C 3.988369 3.630648 3.127092 4.042713 3.563452 11 H 4.820681 4.628238 4.086921 4.898505 4.571485 12 H 3.420515 3.310075 3.296701 4.284476 3.872620 13 H 4.590756 3.971900 3.379347 4.354215 3.313033 14 C 3.568311 3.741632 3.193963 3.329812 4.520360 15 H 4.612656 4.776157 4.112590 4.255497 5.290813 16 H 3.746141 3.921733 3.346924 3.117749 4.745937 17 H 3.108382 3.649612 3.551754 3.824162 4.956743 18 C 5.192319 4.485548 3.079736 3.207878 3.379271 19 C 5.777199 5.113016 3.680863 3.361152 4.085501 20 C 7.149382 6.415735 4.938861 4.572707 5.074751 21 C 7.929451 7.107328 5.603664 5.452468 5.450482 22 C 7.532800 6.686822 5.240342 5.369020 4.951700 23 C 6.241880 5.445887 4.072877 4.377881 3.929649 24 H 6.223051 5.443368 4.235475 4.784416 3.971431 25 H 8.367542 7.491718 6.088527 6.313682 5.635439 26 H 8.995808 8.151282 6.638963 6.438439 6.402393 27 H 7.744978 7.056673 5.621474 5.074423 5.827349 28 H 5.359021 4.830959 3.535296 2.964264 4.245826 29 C 1.504371 2.531312 3.983947 4.399368 4.990175 30 H 2.163139 3.269867 4.642854 5.189731 5.644115 31 H 2.162988 3.242220 4.611013 4.795797 5.719541 32 H 2.160932 2.674662 4.193571 4.660546 4.895990 33 H 1.089355 2.120751 2.867299 3.167203 4.301233 34 H 2.089896 1.094741 2.207444 2.794165 2.545928 6 7 8 9 10 6 H 0.000000 7 H 1.770040 0.000000 8 H 1.765936 1.770715 0.000000 9 Si 3.840058 3.001924 3.090405 0.000000 10 C 4.579996 3.859466 3.163925 1.892526 0.000000 11 H 5.619814 4.726443 4.193972 2.508217 1.096316 12 H 4.750698 4.426292 3.392260 2.490707 1.095959 13 H 4.310857 3.522930 2.668583 2.522965 1.095979 14 C 5.360026 4.723976 4.869654 1.898997 3.093346 15 H 6.212170 5.340931 5.569926 2.489274 3.369356 16 H 5.449125 4.900431 5.306712 2.526672 4.055352 17 H 5.729545 5.361534 5.185384 2.528287 3.243813 18 C 4.357858 2.858100 3.769085 1.898677 3.108945 19 C 4.868832 3.453429 4.743855 2.880656 4.419147 20 C 5.781616 4.236394 5.711779 4.195761 5.546516 21 C 6.215520 4.503741 5.883950 4.730450 5.684559 22 C 5.833140 4.066815 5.140304 4.213997 4.749164 23 C 4.926987 3.241497 4.038106 2.905996 3.368432 24 H 5.008353 3.451332 3.778962 3.036002 2.845493 25 H 6.499504 4.747060 5.667533 5.061571 5.279993 26 H 7.101833 5.403404 6.835193 5.817513 6.728150 27 H 6.416853 5.004409 6.571016 5.034831 6.520638 28 H 4.906894 3.803961 5.041144 2.993718 4.773227 29 C 5.042878 5.994286 5.062854 4.886662 5.152005 30 H 5.824422 6.638422 5.553910 5.208279 5.143859 31 H 5.690090 6.679138 5.940758 5.546135 6.039337 32 H 4.760979 5.962943 4.888623 5.373374 5.536728 33 H 4.730813 5.056458 4.573094 3.145566 3.861473 34 H 2.389772 3.619549 2.689172 3.826542 4.274432 11 12 13 14 15 11 H 0.000000 12 H 1.771504 0.000000 13 H 1.770355 1.766095 0.000000 14 C 3.241347 3.357271 4.059356 0.000000 15 H 3.158898 3.793315 4.330938 1.096717 0.000000 16 H 4.292768 4.313803 4.941938 1.096460 1.767397 17 H 3.395005 3.149792 4.296484 1.095097 1.766710 18 C 3.373949 4.054117 3.309345 3.048215 3.134601 19 C 4.657556 5.281494 4.694815 3.458375 3.514238 20 C 5.677350 6.494364 5.675426 4.769162 4.653048 21 C 5.710251 6.728357 5.605916 5.574899 5.347055 22 C 4.730406 5.829815 4.518288 5.340258 5.112028 23 C 3.446258 4.441503 3.206965 4.208303 4.101158 24 H 2.869765 3.916576 2.454736 4.487208 4.391993 25 H 5.174978 6.363609 4.891215 6.256853 5.973102 26 H 6.709155 7.784557 6.598938 6.610782 6.328732 27 H 6.660084 7.423112 6.704994 5.372204 5.262440 28 H 5.084374 5.477205 5.208232 3.134691 3.357774 29 C 5.949480 4.368663 5.695649 4.910225 5.909291 30 H 5.815635 4.216358 5.740094 5.109631 5.999066 31 H 6.791192 5.311526 6.652778 5.296547 6.302425 32 H 6.433720 4.755697 5.890794 5.711645 6.729840 33 H 4.508315 3.382225 4.670478 2.741536 3.758930 34 H 5.334860 3.896099 4.383130 4.817499 5.832278 16 17 18 19 20 16 H 0.000000 17 H 1.769352 0.000000 18 C 3.355178 4.017716 0.000000 19 C 3.326304 4.532175 1.408616 0.000000 20 C 4.602932 5.858244 2.448105 1.395302 0.000000 21 C 5.632493 6.633528 2.831954 2.417376 1.396397 22 C 5.658549 6.307120 2.446954 2.782258 2.412449 23 C 4.674567 5.096701 1.406582 2.402663 2.783835 24 H 5.149763 5.210737 2.163323 3.396330 3.871198 25 H 6.661786 7.172304 3.426542 3.869579 3.399856 26 H 6.621294 7.678408 3.919039 3.403786 2.158328 27 H 5.007226 6.458572 3.428225 2.155087 1.087344 28 H 2.678434 4.172045 2.167323 1.088844 2.140558 29 C 5.075290 4.251698 6.679298 7.278372 8.647473 30 H 5.438334 4.286616 7.082736 7.799791 9.185792 31 H 5.265482 4.620005 7.277210 7.705381 9.066030 32 H 5.890376 5.155342 7.091683 7.734981 9.063486 33 H 2.901179 2.147548 4.911522 5.415775 6.808493 34 H 4.997915 4.715172 5.224941 5.879977 7.104439 21 22 23 24 25 21 C 0.000000 22 C 1.395165 0.000000 23 C 2.418481 1.396867 0.000000 24 H 3.394518 2.142703 1.087560 0.000000 25 H 2.156152 1.087342 2.155763 2.460316 0.000000 26 H 1.087085 2.157634 3.405137 4.290621 2.487272 27 H 2.157245 3.399650 3.871161 4.958540 4.301026 28 H 3.393920 3.870865 3.397878 4.310272 4.958200 29 C 9.422661 8.989095 7.677718 7.572397 9.787960 30 H 9.891890 9.358866 8.000437 7.786842 10.106998 31 H 9.960647 9.654472 8.385420 8.384130 10.514721 32 H 9.772662 9.293072 7.999593 7.841265 10.042648 33 H 7.654627 7.324511 6.048003 6.104322 8.203232 34 H 7.712335 7.242390 6.042878 5.961759 7.974512 26 27 28 29 30 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.289273 2.457756 0.000000 29 C 10.488326 9.223276 6.829356 0.000000 30 H 10.973373 9.820233 7.413510 1.098706 0.000000 31 H 11.010573 9.535536 7.118791 1.098961 1.760377 32 H 10.822346 9.661604 7.350642 1.095598 1.774620 33 H 8.722724 7.368654 4.926514 2.204963 2.570098 34 H 8.723291 7.750283 5.663364 2.711527 3.499988 31 32 33 34 31 H 0.000000 32 H 1.774019 0.000000 33 H 2.579759 3.106312 0.000000 34 H 3.463426 2.391640 3.067629 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633882 0.3020225 0.2979963 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5401811305 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000261 0.000735 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936957059 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011289790 -0.011126530 0.007125036 2 6 -0.012012637 0.011414883 -0.006428649 3 6 0.000550218 -0.001364716 -0.001249525 4 1 -0.000471057 0.001454092 0.000056456 5 6 -0.000106609 -0.000060014 -0.000104842 6 1 0.000000390 -0.000023052 -0.000010340 7 1 -0.000001735 0.000052050 -0.000053877 8 1 0.000021809 0.000022730 -0.000000577 9 14 -0.000166195 0.000110398 -0.000030938 10 6 -0.000031637 -0.000039421 -0.000064648 11 1 0.000082828 -0.000054142 0.000093329 12 1 0.000008307 0.000111957 -0.000002109 13 1 -0.000040759 -0.000073726 -0.000086235 14 6 -0.000000046 -0.000039634 -0.000041811 15 1 0.000057204 -0.000006401 -0.000002754 16 1 -0.000028137 -0.000019072 -0.000041520 17 1 -0.000030303 -0.000020472 0.000038944 18 6 -0.000021901 -0.000021252 0.000024240 19 6 0.000025358 -0.000060043 -0.000023892 20 6 -0.000000522 0.000010523 0.000001106 21 6 0.000003889 0.000000920 0.000002570 22 6 -0.000004871 0.000003228 0.000008044 23 6 -0.000043526 0.000098766 0.000045314 24 1 0.000003537 -0.000016136 -0.000006046 25 1 -0.000001361 -0.000002802 0.000000161 26 1 -0.000002384 0.000002212 0.000002277 27 1 -0.000001897 0.000001801 0.000002474 28 1 0.000001086 -0.000004002 -0.000002034 29 6 0.000821025 -0.000567030 0.000729095 30 1 0.000025666 0.000004583 0.000126202 31 1 0.000080159 0.000069883 0.000015321 32 1 -0.000023324 0.000001122 -0.000076713 33 1 0.000465622 -0.000578625 0.000299650 34 1 -0.000447986 0.000717922 -0.000343707 ------------------------------------------------------------------- Cartesian Forces: Max 0.012012637 RMS 0.002479758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019349784 RMS 0.001477468 Search for a local minimum. Step number 110 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847035 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84018 R3 2.05858 -0.00048 0.00000 -0.00123 -0.00123 2.05735 R4 2.87207 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08514 0.00003 0.00000 0.00007 0.00007 2.08521 R7 2.92582 -0.00009 0.00000 -0.00023 -0.00023 2.92559 R8 3.63932 -0.00004 0.00000 -0.00011 -0.00011 3.63921 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07486 R10 2.06793 -0.00003 0.00000 -0.00008 -0.00008 2.06786 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57636 -0.00004 0.00000 -0.00009 -0.00009 3.57626 R13 3.58858 -0.00006 0.00000 -0.00015 -0.00015 3.58844 R14 3.58798 0.00000 0.00000 0.00001 0.00001 3.58799 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07106 -0.00002 0.00000 -0.00006 -0.00006 2.07101 R17 2.07110 0.00001 0.00000 0.00003 0.00003 2.07113 R18 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R19 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R20 2.06943 0.00001 0.00000 0.00001 0.00001 2.06945 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65805 0.00001 0.00000 0.00002 0.00002 2.65808 R23 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63881 0.00000 0.00000 0.00001 0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07625 0.00001 0.00000 0.00003 0.00003 2.07628 R33 2.07673 0.00003 0.00000 0.00008 0.00008 2.07681 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17269 -0.00082 0.00000 -0.00212 -0.00212 2.17056 A2 2.09390 -0.00025 0.00000 -0.00064 -0.00064 2.09326 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25306 -0.00047 0.00000 -0.00122 -0.00122 2.25183 A5 2.03684 -0.00050 0.00000 -0.00130 -0.00130 2.03554 A6 1.99329 0.00098 0.00000 0.00253 0.00253 1.99582 A7 1.88749 0.00007 0.00000 0.00016 0.00016 1.88764 A8 1.90964 0.00004 0.00000 -0.00025 -0.00025 1.90938 A9 2.03724 -0.00026 0.00000 -0.00034 -0.00034 2.03690 A10 1.85220 0.00039 0.00000 0.00000 -0.00001 1.85219 A11 1.85222 -0.00039 0.00000 -0.00008 -0.00008 1.85214 A12 1.91536 0.00020 0.00000 0.00055 0.00055 1.91591 A13 1.93280 0.00003 0.00000 0.00008 0.00008 1.93289 A14 1.95283 -0.00009 0.00000 -0.00024 -0.00024 1.95258 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87950 0.00002 0.00000 0.00006 0.00006 1.87956 A17 1.86958 0.00000 0.00000 -0.00001 -0.00001 1.86957 A18 1.88147 0.00004 0.00000 0.00010 0.00010 1.88157 A19 1.91914 0.00002 0.00000 0.00004 0.00004 1.91918 A20 1.97644 -0.00006 0.00000 -0.00017 -0.00017 1.97627 A21 1.87219 0.00001 0.00000 0.00003 0.00003 1.87223 A22 1.90842 0.00003 0.00000 0.00008 0.00008 1.90850 A23 1.92297 -0.00002 0.00000 -0.00005 -0.00005 1.92292 A24 1.86346 0.00002 0.00000 0.00006 0.00006 1.86352 A25 1.94261 -0.00001 0.00000 -0.00002 -0.00002 1.94260 A26 1.92039 -0.00004 0.00000 -0.00011 -0.00011 1.92028 A27 1.96220 0.00001 0.00000 0.00003 0.00003 1.96223 A28 1.88172 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87379 0.00001 0.00000 0.00003 0.00003 1.87382 A31 1.91039 0.00000 0.00000 -0.00001 -0.00001 1.91039 A32 1.95883 0.00001 0.00000 0.00002 0.00002 1.95885 A33 1.96224 -0.00005 0.00000 -0.00012 -0.00012 1.96211 A34 1.87426 0.00000 0.00000 0.00000 0.00000 1.87426 A35 1.87489 0.00003 0.00000 0.00007 0.00007 1.87497 A36 1.87929 0.00001 0.00000 0.00004 0.00004 1.87933 A37 2.10186 0.00000 0.00000 -0.00001 -0.00001 2.10185 A38 2.13614 0.00000 0.00000 0.00000 0.00000 2.13614 A39 2.04518 0.00000 0.00000 0.00001 0.00001 2.04519 A40 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09771 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12197 0.00000 0.00000 -0.00001 -0.00001 2.12196 A53 2.09023 0.00000 0.00000 0.00000 0.00000 2.09024 A54 2.07098 0.00000 0.00000 0.00001 0.00001 2.07099 A55 1.94517 -0.00017 0.00000 -0.00044 -0.00044 1.94473 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94434 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88401 0.00002 0.00000 0.00005 0.00005 1.88406 A60 1.88276 0.00001 0.00000 0.00003 0.00003 1.88279 D1 3.11897 -0.00027 0.00000 0.00004 0.00004 3.11901 D2 -0.02283 0.00029 0.00000 0.00001 0.00001 -0.02283 D3 0.00947 -0.00028 0.00000 0.00001 0.00001 0.00948 D4 -3.13233 0.00028 0.00000 -0.00002 -0.00002 -3.13235 D5 2.15085 0.00000 0.00000 -0.00001 -0.00001 2.15083 D6 -2.05964 -0.00005 0.00000 -0.00014 -0.00014 -2.05978 D7 0.04464 -0.00002 0.00000 -0.00006 -0.00006 0.04458 D8 -1.02155 -0.00002 0.00000 -0.00004 -0.00004 -1.02159 D9 1.05115 -0.00006 0.00000 -0.00017 -0.00017 1.05098 D10 -3.12776 -0.00003 0.00000 -0.00009 -0.00009 -3.12785 D11 -1.39626 0.00113 0.00000 0.00000 0.00000 -1.39626 D12 2.87678 0.00060 0.00000 0.00005 0.00005 2.87683 D13 0.68917 0.00050 0.00000 -0.00021 -0.00021 0.68896 D14 1.74554 0.00057 0.00000 0.00003 0.00003 1.74557 D15 -0.26460 0.00005 0.00000 0.00008 0.00008 -0.26452 D16 -2.45221 -0.00005 0.00000 -0.00017 -0.00017 -2.45239 D17 0.96627 0.00015 0.00000 0.00009 0.00009 0.96636 D18 3.06328 0.00014 0.00000 0.00006 0.00006 3.06334 D19 -1.11250 0.00013 0.00000 0.00003 0.00003 -1.11247 D20 -1.06636 -0.00016 0.00000 0.00004 0.00004 -1.06633 D21 1.03065 -0.00017 0.00000 0.00001 0.00001 1.03065 D22 3.13805 -0.00018 0.00000 -0.00002 -0.00002 3.13803 D23 -3.06059 0.00000 0.00000 -0.00013 -0.00013 -3.06072 D24 -0.96358 -0.00001 0.00000 -0.00016 -0.00016 -0.96374 D25 1.14383 -0.00002 0.00000 -0.00019 -0.00019 1.14364 D26 1.04530 0.00011 0.00000 -0.00009 -0.00009 1.04521 D27 -1.09533 0.00010 0.00000 -0.00010 -0.00010 -1.09544 D28 3.13646 0.00010 0.00000 -0.00010 -0.00010 3.13635 D29 -3.13363 -0.00026 0.00000 -0.00016 -0.00016 -3.13379 D30 1.00891 -0.00027 0.00000 -0.00017 -0.00017 1.00874 D31 -1.04248 -0.00027 0.00000 -0.00017 -0.00017 -1.04266 D32 -1.13943 0.00008 0.00000 0.00006 0.00006 -1.13937 D33 3.00312 0.00008 0.00000 0.00004 0.00004 3.00317 D34 0.95173 0.00008 0.00000 0.00004 0.00004 0.95177 D35 -3.08104 -0.00006 0.00000 -0.00015 -0.00015 -3.08119 D36 -0.99622 -0.00005 0.00000 -0.00014 -0.00014 -0.99636 D37 1.09129 -0.00006 0.00000 -0.00015 -0.00015 1.09114 D38 -0.90077 -0.00011 0.00000 -0.00028 -0.00028 -0.90105 D39 1.18405 -0.00010 0.00000 -0.00027 -0.00027 1.18378 D40 -3.01163 -0.00011 0.00000 -0.00028 -0.00028 -3.01190 D41 1.14214 -0.00007 0.00000 -0.00018 -0.00018 1.14195 D42 -3.05622 -0.00007 0.00000 -0.00018 -0.00018 -3.05640 D43 -0.96871 -0.00007 0.00000 -0.00019 -0.00019 -0.96890 D44 -2.91530 0.00003 0.00000 0.00008 0.00008 -2.91522 D45 -0.83610 0.00004 0.00000 0.00010 0.00010 -0.83600 D46 1.28572 0.00003 0.00000 0.00007 0.00007 1.28580 D47 1.22131 0.00003 0.00000 0.00009 0.00009 1.22140 D48 -2.98267 0.00004 0.00000 0.00011 0.00011 -2.98256 D49 -0.86085 0.00003 0.00000 0.00008 0.00008 -0.86077 D50 -0.85881 0.00003 0.00000 0.00007 0.00007 -0.85874 D51 1.22039 0.00003 0.00000 0.00009 0.00009 1.22048 D52 -2.94097 0.00002 0.00000 0.00006 0.00006 -2.94091 D53 1.24144 -0.00008 0.00000 -0.00022 -0.00022 1.24123 D54 -1.89755 -0.00010 0.00000 -0.00026 -0.00026 -1.89781 D55 -2.95304 -0.00007 0.00000 -0.00017 -0.00017 -2.95321 D56 0.19116 -0.00008 0.00000 -0.00021 -0.00021 0.19094 D57 -0.88238 -0.00003 0.00000 -0.00007 -0.00007 -0.88245 D58 2.26182 -0.00004 0.00000 -0.00011 -0.00011 2.26171 D59 -3.13616 -0.00002 0.00000 -0.00004 -0.00004 -3.13620 D60 0.00833 -0.00002 0.00000 -0.00004 -0.00004 0.00829 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13828 0.00002 0.00000 0.00004 0.00004 3.13833 D64 -0.00730 0.00002 0.00000 0.00005 0.00005 -0.00726 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13681 0.00000 0.00000 0.00001 0.00001 3.13682 D67 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D68 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13930 0.00000 0.00000 0.00000 0.00000 3.13930 D74 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D75 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D76 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00126 0.00000 0.00000 0.00000 0.00000 0.00125 D79 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D80 -3.13930 0.00000 0.00000 -0.00001 -0.00001 -3.13931 D81 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D82 0.00140 0.00000 0.00000 -0.00001 -0.00001 0.00140 Item Value Threshold Converged? Maximum Force 0.019350 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029166 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-1.399840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350964 0.681896 0.322991 2 6 0 0.443078 -0.178830 0.950452 3 6 0 1.519411 0.093590 1.986104 4 1 0 2.427629 0.430431 1.457640 5 6 0 1.899477 -1.230179 2.693196 6 1 0 2.202670 -1.989457 1.960317 7 1 0 2.728893 -1.094535 3.393966 8 1 0 1.051020 -1.642646 3.253351 9 14 0 1.132863 1.446741 3.300722 10 6 0 -0.409706 0.967549 4.286789 11 1 0 -0.685598 1.752276 5.000936 12 1 0 -1.257399 0.818365 3.608393 13 1 0 -0.273734 0.037127 4.849843 14 6 0 0.887820 3.173187 2.548898 15 1 0 0.903405 3.924898 3.347306 16 1 0 1.681815 3.432967 1.838739 17 1 0 -0.069929 3.269226 2.026646 18 6 0 2.637752 1.559473 4.452933 19 6 0 3.847079 2.117604 3.994403 20 6 0 4.970342 2.207205 4.817280 21 6 0 4.911259 1.739830 6.131820 22 6 0 3.724980 1.184988 6.612872 23 6 0 2.606272 1.097108 5.780991 24 1 0 1.692550 0.662567 6.179829 25 1 0 3.669343 0.821044 7.635985 26 1 0 5.783805 1.809408 6.776472 27 1 0 5.890199 2.643025 4.434866 28 1 0 3.918401 2.494227 2.975258 29 6 0 -1.370003 0.296502 -0.712346 30 1 0 -2.376148 0.636996 -0.431404 31 1 0 -1.146179 0.755287 -1.685600 32 1 0 -1.408108 -0.789347 -0.853218 33 1 0 -0.265716 1.747893 0.527092 34 1 0 0.317294 -1.235787 0.697888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571061 1.518315 0.000000 4 H 3.011851 2.137026 1.103447 0.000000 5 C 3.786606 2.502715 1.548158 2.136157 0.000000 6 H 4.042030 2.719257 2.192394 2.481763 1.097971 7 H 4.698097 3.469038 2.203761 2.483071 1.094262 8 H 3.994504 2.795656 2.199959 3.068758 1.097170 9 Si 3.413739 2.939737 1.925788 2.471085 2.850033 10 C 3.974512 3.629403 3.127051 4.042654 3.563969 11 H 4.810495 4.627040 4.086872 4.898409 4.572015 12 H 3.410882 3.309180 3.296634 4.284351 3.872981 13 H 4.573191 3.970605 3.379284 4.354204 3.313614 14 C 3.563114 3.740166 3.193676 3.329349 4.520387 15 H 4.608360 4.774662 4.112330 4.255044 5.291015 16 H 3.741400 3.920280 3.346570 3.117162 4.745777 17 H 3.110578 3.648350 3.551382 3.823653 4.956561 18 C 5.172909 4.483934 3.079732 3.207907 3.379924 19 C 5.758828 5.111406 3.680753 3.361036 4.085823 20 C 7.130323 6.414175 4.938811 4.572690 5.075190 21 C 7.909027 7.105805 5.603722 5.452604 5.451231 22 C 7.511926 6.685348 5.240484 5.369255 4.952712 23 C 6.221528 5.444403 4.073019 4.378097 3.930687 24 H 6.203134 5.442013 4.235687 4.784694 3.972646 25 H 8.346384 7.490319 6.088724 6.313983 5.636587 26 H 8.975193 8.149782 6.639029 6.438592 6.403143 27 H 7.726944 7.055149 5.621374 5.074331 5.827606 28 H 5.342897 4.829383 3.535058 2.963920 4.245799 29 C 1.502961 2.505614 3.958727 4.375933 4.961650 30 H 2.161596 3.243938 4.616819 5.165988 5.615196 31 H 2.161525 3.216689 4.585261 4.770492 5.691392 32 H 2.159994 2.655719 4.172732 4.641207 4.869445 33 H 1.088703 2.096160 2.837625 3.139384 4.271882 34 H 2.065097 1.093969 2.207222 2.794104 2.546485 6 7 8 9 10 6 H 0.000000 7 H 1.770070 0.000000 8 H 1.765931 1.770722 0.000000 9 Si 3.840395 3.002347 3.090834 0.000000 10 C 4.580487 3.860068 3.164622 1.892478 0.000000 11 H 5.620323 4.727096 4.194687 2.508163 1.096321 12 H 4.751010 4.426702 3.392850 2.490557 1.095929 13 H 4.311494 3.523635 2.669344 2.522955 1.095994 14 C 5.359865 4.724102 4.869819 1.898920 3.093327 15 H 6.212199 5.341281 5.570293 2.489193 3.369391 16 H 5.448738 4.900344 5.306682 2.526625 4.055329 17 H 5.729123 5.361472 5.185347 2.528128 3.243673 18 C 4.358593 2.858929 3.769653 1.898681 3.108855 19 C 4.869245 3.453796 4.744111 2.880663 4.419088 20 C 5.782233 4.236909 5.712120 4.195771 5.546447 21 C 6.216548 4.504684 5.884570 4.730463 5.684471 22 C 5.834450 4.068141 5.141202 4.214015 4.749060 23 C 4.928218 3.242872 4.039062 2.906012 3.368315 24 H 5.009764 3.452889 3.780191 3.036023 2.845363 25 H 6.501020 4.748538 5.668586 5.061594 5.279888 26 H 7.102905 5.404324 6.835811 5.817527 6.728062 27 H 6.417254 5.004666 6.571195 5.034840 6.520578 28 H 4.906858 3.803874 5.041123 2.993722 4.773192 29 C 5.013255 5.966384 5.034719 4.867454 5.134572 30 H 5.795184 6.610076 5.524461 5.186291 5.122256 31 H 5.660487 6.651317 5.913628 5.525898 6.021368 32 H 4.732225 5.936875 4.862030 5.358343 5.522967 33 H 4.702642 5.026534 4.545551 3.120855 3.842524 34 H 2.390896 3.620027 2.689661 3.825684 4.273573 11 12 13 14 15 11 H 0.000000 12 H 1.771531 0.000000 13 H 1.770366 1.766105 0.000000 14 C 3.241469 3.357034 4.059362 0.000000 15 H 3.159067 3.793123 4.331054 1.096708 0.000000 16 H 4.292884 4.313559 4.941927 1.096467 1.767397 17 H 3.395083 3.149401 4.296328 1.095105 1.766756 18 C 3.373742 4.053972 3.309354 3.048227 3.134583 19 C 4.657439 5.281356 4.694812 3.458461 3.514294 20 C 5.677178 6.494231 5.675440 4.769241 4.653092 21 C 5.709979 6.728233 5.605961 5.574934 5.347048 22 C 4.730048 5.829700 4.518359 5.340252 5.111977 23 C 3.445887 4.441377 3.207028 4.208278 4.101094 24 H 2.869293 3.916472 2.454854 4.487144 4.391895 25 H 5.174572 6.363513 4.891316 6.256828 5.973030 26 H 6.708872 7.784436 6.598988 6.610819 6.328726 27 H 6.659953 7.422977 6.704996 5.372312 5.262518 28 H 5.084355 5.477068 5.208205 3.134835 3.357892 29 C 5.935426 4.353597 5.675123 4.899877 5.900374 30 H 5.797597 4.195766 5.715904 5.095876 5.987021 31 H 6.776126 5.295537 6.632415 5.283405 6.291055 32 H 6.422849 4.744831 5.873224 5.705029 6.723957 33 H 4.493506 3.367770 4.648974 2.729433 3.749640 34 H 5.333904 3.894899 4.382733 4.815681 5.830575 16 17 18 19 20 16 H 0.000000 17 H 1.769386 0.000000 18 C 3.355265 4.017669 0.000000 19 C 3.326474 4.532246 1.408628 0.000000 20 C 4.603108 5.858315 2.448118 1.395304 0.000000 21 C 5.632633 6.633531 2.831964 2.417383 1.396404 22 C 5.658646 6.307048 2.446965 2.782277 2.412469 23 C 4.674634 5.096592 1.406595 2.402688 2.783860 24 H 5.149785 5.210560 2.163335 3.396354 3.871223 25 H 6.661867 7.172199 3.426555 3.869597 3.399873 26 H 6.621440 7.678418 3.919049 3.403792 2.158332 27 H 5.007432 6.458697 3.428238 2.155090 1.087343 28 H 2.678661 4.172201 2.167337 1.088847 2.140562 29 C 5.065475 4.246099 6.658627 7.258640 8.627139 30 H 5.425686 4.276598 7.060235 7.778723 9.164341 31 H 5.252474 4.610745 7.255787 7.684463 9.044741 32 H 5.884062 5.153286 7.073979 7.717952 9.045357 33 H 2.890115 2.145098 4.886497 5.392032 6.784761 34 H 4.996070 4.712821 5.224784 5.879764 7.104536 21 22 23 24 25 21 C 0.000000 22 C 1.395177 0.000000 23 C 2.418498 1.396874 0.000000 24 H 3.394538 2.142714 1.087560 0.000000 25 H 2.156162 1.087341 2.155768 2.460329 0.000000 26 H 1.087085 2.157643 3.405153 4.290640 2.487283 27 H 2.157252 3.399669 3.871186 4.958565 4.301044 28 H 3.393930 3.870885 3.397905 4.310298 4.958220 29 C 9.401066 8.967000 7.656054 7.550848 9.765490 30 H 9.869065 9.335196 7.976845 7.762948 10.082887 31 H 9.938507 9.632106 8.363475 8.362533 10.492165 32 H 9.753044 9.273030 7.980393 7.822140 10.021997 33 H 7.629816 7.299262 6.022897 6.079981 8.178025 34 H 7.712744 7.242894 6.043157 5.962110 7.975210 26 27 28 29 30 26 H 0.000000 27 H 2.487841 0.000000 28 H 4.289281 2.457760 0.000000 29 C 10.466530 9.203830 6.811434 0.000000 30 H 10.950473 9.799859 7.394322 1.098723 0.000000 31 H 10.988289 9.514950 7.099118 1.099001 1.760631 32 H 10.802282 9.644184 7.335583 1.095612 1.774678 33 H 8.698001 7.346240 4.904830 2.205039 2.570357 34 H 8.723825 7.750320 5.662807 2.680232 3.469473 31 32 33 34 31 H 0.000000 32 H 1.774080 0.000000 33 H 2.580017 3.106108 0.000000 34 H 3.433241 2.362678 3.044901 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641858 0.3029757 0.2989518 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6311776144 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000304 -0.000736 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937182526 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004952359 0.006708204 -0.005841244 2 6 0.004245065 -0.006548765 0.006521584 3 6 0.001597848 -0.001790645 -0.000361122 4 1 -0.000483537 0.001387900 0.000081815 5 6 0.000120377 0.000057107 0.000062987 6 1 -0.000019268 0.000008068 -0.000000229 7 1 0.000018417 -0.000032982 0.000011832 8 1 -0.000001194 -0.000001751 0.000016051 9 14 0.000051172 -0.000034904 0.000027246 10 6 -0.000021683 -0.000024533 -0.000046240 11 1 0.000062247 -0.000060134 0.000083410 12 1 -0.000051313 0.000113743 0.000018145 13 1 -0.000037927 -0.000065499 -0.000105206 14 6 -0.000024232 0.000005813 -0.000008037 15 1 0.000051788 0.000012095 -0.000005396 16 1 -0.000034137 -0.000025236 -0.000039090 17 1 -0.000021964 0.000037253 0.000050361 18 6 -0.000027109 -0.000004563 0.000038250 19 6 0.000015699 -0.000059351 -0.000015226 20 6 -0.000005695 0.000005899 0.000005622 21 6 -0.000004846 -0.000001685 0.000000955 22 6 -0.000001371 0.000004995 -0.000000559 23 6 -0.000033511 0.000107840 0.000032219 24 1 0.000003443 -0.000016370 -0.000005245 25 1 -0.000000757 -0.000003073 0.000000371 26 1 -0.000002454 0.000002115 0.000002785 27 1 -0.000001373 0.000001553 0.000002636 28 1 0.000001104 -0.000005765 0.000000173 29 6 -0.000487457 0.000328995 -0.000411574 30 1 -0.000021835 -0.000050146 -0.000049807 31 1 -0.000073726 0.000005768 0.000003313 32 1 0.000055145 0.000004466 0.000002730 33 1 -0.000223440 0.000344142 -0.000220052 34 1 0.000308882 -0.000410554 0.000146543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006708204 RMS 0.001456166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011241294 RMS 0.000865623 Search for a local minimum. Step number 111 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846056 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05735 0.00028 0.00000 0.00123 0.00123 2.05859 R4 2.86920 0.00065 0.00000 0.00287 0.00287 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08521 -0.00002 0.00000 -0.00007 -0.00007 2.08515 R7 2.92559 0.00005 0.00000 0.00022 0.00022 2.92581 R8 3.63921 0.00002 0.00000 0.00011 0.00011 3.63932 R9 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06786 0.00002 0.00000 0.00008 0.00008 2.06793 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57626 0.00002 0.00000 0.00009 0.00009 3.57635 R13 3.58844 0.00003 0.00000 0.00015 0.00015 3.58859 R14 3.58799 0.00000 0.00000 -0.00001 -0.00001 3.58797 R15 2.07175 0.00000 0.00000 -0.00001 -0.00001 2.07174 R16 2.07101 0.00001 0.00000 0.00005 0.00005 2.07106 R17 2.07113 -0.00001 0.00000 -0.00002 -0.00002 2.07110 R18 2.07248 0.00000 0.00000 0.00002 0.00002 2.07249 R19 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07201 R20 2.06945 0.00000 0.00000 -0.00001 -0.00001 2.06944 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65808 -0.00001 0.00000 -0.00003 -0.00003 2.65805 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63674 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63882 0.00000 0.00000 -0.00001 -0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 -0.00001 0.00000 -0.00003 -0.00003 2.07626 R33 2.07681 -0.00002 0.00000 -0.00008 -0.00008 2.07673 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17056 0.00048 0.00000 0.00213 0.00213 2.17269 A2 2.09326 0.00014 0.00000 0.00064 0.00064 2.09390 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25183 0.00027 0.00000 0.00122 0.00122 2.25305 A5 2.03554 0.00029 0.00000 0.00131 0.00131 2.03685 A6 1.99582 -0.00057 0.00000 -0.00253 -0.00253 1.99329 A7 1.88764 -0.00003 0.00000 -0.00018 -0.00018 1.88747 A8 1.90938 0.00020 0.00000 0.00027 0.00027 1.90965 A9 2.03690 -0.00005 0.00000 0.00032 0.00032 2.03722 A10 1.85219 0.00040 0.00000 0.00003 0.00003 1.85222 A11 1.85214 -0.00035 0.00000 0.00004 0.00004 1.85218 A12 1.91591 -0.00013 0.00000 -0.00051 -0.00051 1.91540 A13 1.93289 -0.00002 0.00000 -0.00008 -0.00008 1.93280 A14 1.95258 0.00005 0.00000 0.00024 0.00024 1.95282 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87956 -0.00001 0.00000 -0.00005 -0.00005 1.87950 A17 1.86957 0.00000 0.00000 0.00000 0.00000 1.86958 A18 1.88157 -0.00002 0.00000 -0.00010 -0.00010 1.88146 A19 1.91918 0.00000 0.00000 -0.00001 -0.00001 1.91917 A20 1.97627 0.00003 0.00000 0.00012 0.00012 1.97639 A21 1.87223 0.00000 0.00000 -0.00002 -0.00002 1.87220 A22 1.90850 -0.00001 0.00000 -0.00004 -0.00004 1.90846 A23 1.92292 0.00001 0.00000 0.00002 0.00002 1.92294 A24 1.86352 -0.00001 0.00000 -0.00006 -0.00006 1.86346 A25 1.94260 0.00001 0.00000 0.00003 0.00003 1.94262 A26 1.92028 0.00003 0.00000 0.00012 0.00012 1.92040 A27 1.96223 -0.00001 0.00000 -0.00006 -0.00006 1.96217 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87382 -0.00001 0.00000 -0.00003 -0.00003 1.87379 A31 1.91039 0.00001 0.00000 0.00003 0.00003 1.91042 A32 1.95885 -0.00001 0.00000 -0.00005 -0.00005 1.95880 A33 1.96211 0.00003 0.00000 0.00013 0.00013 1.96224 A34 1.87426 0.00000 0.00000 -0.00001 -0.00001 1.87426 A35 1.87497 -0.00002 0.00000 -0.00007 -0.00007 1.87490 A36 1.87933 -0.00001 0.00000 -0.00004 -0.00004 1.87929 A37 2.10185 0.00000 0.00000 0.00002 0.00002 2.10187 A38 2.13614 0.00000 0.00000 -0.00002 -0.00002 2.13613 A39 2.04519 0.00000 0.00000 0.00000 0.00000 2.04519 A40 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A41 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12196 0.00000 0.00000 0.00001 0.00001 2.12196 A53 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A54 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94517 A56 1.94434 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88406 -0.00001 0.00000 -0.00005 -0.00005 1.88401 A60 1.88279 -0.00001 0.00000 -0.00002 -0.00002 1.88276 D1 3.11901 -0.00030 0.00000 -0.00007 -0.00007 3.11894 D2 -0.02283 0.00030 0.00000 0.00007 0.00007 -0.02275 D3 0.00948 -0.00031 0.00000 -0.00010 -0.00010 0.00938 D4 -3.13235 0.00030 0.00000 0.00005 0.00005 -3.13231 D5 2.15083 -0.00006 0.00000 -0.00024 -0.00024 2.15059 D6 -2.05978 -0.00003 0.00000 -0.00012 -0.00012 -2.05990 D7 0.04458 -0.00004 0.00000 -0.00019 -0.00019 0.04438 D8 -1.02159 -0.00004 0.00000 -0.00017 -0.00017 -1.02176 D9 1.05098 -0.00001 0.00000 -0.00004 -0.00004 1.05094 D10 -3.12785 -0.00003 0.00000 -0.00011 -0.00011 -3.12796 D11 -1.39626 0.00112 0.00000 0.00000 0.00000 -1.39626 D12 2.87683 0.00056 0.00000 -0.00008 -0.00008 2.87675 D13 0.68896 0.00061 0.00000 0.00013 0.00013 0.68909 D14 1.74557 0.00053 0.00000 -0.00014 -0.00014 1.74543 D15 -0.26452 -0.00003 0.00000 -0.00023 -0.00023 -0.26475 D16 -2.45239 0.00001 0.00000 -0.00001 -0.00001 -2.45240 D17 0.96636 0.00008 0.00000 -0.00017 -0.00017 0.96620 D18 3.06334 0.00009 0.00000 -0.00013 -0.00013 3.06321 D19 -1.11247 0.00009 0.00000 -0.00011 -0.00011 -1.11257 D20 -1.06633 -0.00019 0.00000 -0.00011 -0.00011 -1.06644 D21 1.03065 -0.00019 0.00000 -0.00007 -0.00007 1.03058 D22 3.13803 -0.00018 0.00000 -0.00005 -0.00005 3.13798 D23 -3.06072 0.00007 0.00000 0.00006 0.00006 -3.06065 D24 -0.96374 0.00007 0.00000 0.00010 0.00010 -0.96364 D25 1.14364 0.00008 0.00000 0.00012 0.00012 1.14376 D26 1.04521 0.00011 0.00000 -0.00013 -0.00013 1.04508 D27 -1.09544 0.00011 0.00000 -0.00015 -0.00015 -1.09558 D28 3.13635 0.00011 0.00000 -0.00012 -0.00012 3.13623 D29 -3.13379 -0.00023 0.00000 -0.00013 -0.00013 -3.13392 D30 1.00874 -0.00023 0.00000 -0.00014 -0.00014 1.00860 D31 -1.04266 -0.00023 0.00000 -0.00012 -0.00012 -1.04278 D32 -1.13937 -0.00001 0.00000 -0.00031 -0.00031 -1.13968 D33 3.00317 -0.00001 0.00000 -0.00033 -0.00033 3.00284 D34 0.95177 -0.00001 0.00000 -0.00030 -0.00030 0.95146 D35 -3.08119 -0.00009 0.00000 -0.00040 -0.00040 -3.08160 D36 -0.99636 -0.00009 0.00000 -0.00040 -0.00040 -0.99676 D37 1.09114 -0.00009 0.00000 -0.00039 -0.00039 1.09075 D38 -0.90105 -0.00007 0.00000 -0.00030 -0.00030 -0.90135 D39 1.18378 -0.00007 0.00000 -0.00029 -0.00029 1.18349 D40 -3.01190 -0.00006 0.00000 -0.00028 -0.00028 -3.01219 D41 1.14195 -0.00009 0.00000 -0.00038 -0.00038 1.14157 D42 -3.05640 -0.00008 0.00000 -0.00038 -0.00038 -3.05678 D43 -0.96890 -0.00008 0.00000 -0.00037 -0.00037 -0.96927 D44 -2.91522 0.00004 0.00000 0.00019 0.00019 -2.91503 D45 -0.83600 0.00004 0.00000 0.00017 0.00017 -0.83583 D46 1.28580 0.00004 0.00000 0.00018 0.00018 1.28597 D47 1.22140 0.00004 0.00000 0.00016 0.00016 1.22156 D48 -2.98256 0.00003 0.00000 0.00014 0.00014 -2.98243 D49 -0.86077 0.00003 0.00000 0.00014 0.00014 -0.86062 D50 -0.85874 0.00004 0.00000 0.00019 0.00019 -0.85855 D51 1.22048 0.00004 0.00000 0.00017 0.00017 1.22065 D52 -2.94091 0.00004 0.00000 0.00018 0.00018 -2.94074 D53 1.24123 -0.00005 0.00000 -0.00022 -0.00022 1.24100 D54 -1.89781 -0.00007 0.00000 -0.00029 -0.00029 -1.89810 D55 -2.95321 -0.00005 0.00000 -0.00024 -0.00024 -2.95345 D56 0.19094 -0.00007 0.00000 -0.00031 -0.00031 0.19064 D57 -0.88245 -0.00007 0.00000 -0.00031 -0.00031 -0.88276 D58 2.26171 -0.00009 0.00000 -0.00038 -0.00038 2.26133 D59 -3.13620 -0.00001 0.00000 -0.00006 -0.00006 -3.13627 D60 0.00829 -0.00002 0.00000 -0.00007 -0.00007 0.00822 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13833 0.00001 0.00000 0.00007 0.00007 3.13839 D64 -0.00726 0.00002 0.00000 0.00008 0.00008 -0.00717 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13682 0.00000 0.00000 0.00001 0.00001 3.13683 D67 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D68 3.14134 0.00000 0.00000 0.00000 0.00000 3.14133 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D71 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13930 0.00000 0.00000 0.00000 0.00000 3.13931 D74 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00066 D75 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D76 -3.13871 0.00000 0.00000 -0.00001 -0.00001 -3.13872 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D79 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D80 -3.13931 0.00000 0.00000 -0.00001 -0.00001 -3.13932 D81 3.13904 0.00000 0.00000 0.00001 0.00001 3.13905 D82 0.00140 0.00000 0.00000 -0.00001 -0.00001 0.00139 Item Value Threshold Converged? Maximum Force 0.011241 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029085 0.001800 NO RMS Displacement 0.008467 0.001200 NO Predicted change in Energy=-3.790589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363870 0.689779 0.310430 2 6 0 0.447046 -0.185307 0.952851 3 6 0 1.523644 0.089676 1.989781 4 1 0 2.431762 0.426518 1.461221 5 6 0 1.904613 -1.232691 2.699255 6 1 0 2.208737 -1.992833 1.967702 7 1 0 2.733628 -1.095412 3.400245 8 1 0 1.056243 -1.645005 3.259715 9 14 0 1.135680 1.444084 3.302773 10 6 0 -0.407038 0.964979 4.288738 11 1 0 -0.683522 1.750118 5.002196 12 1 0 -1.254547 0.814866 3.610272 13 1 0 -0.270782 0.035064 4.852534 14 6 0 0.889843 3.169699 2.549102 15 1 0 0.904818 3.922259 3.346733 16 1 0 1.683892 3.429155 1.838893 17 1 0 -0.067794 3.264803 2.026485 18 6 0 2.640035 1.559024 4.455452 19 6 0 3.849277 2.117153 3.996731 20 6 0 4.972118 2.208411 4.819996 21 6 0 4.912674 1.742757 6.135124 22 6 0 3.726465 1.187962 6.616367 23 6 0 2.608188 1.098416 5.784095 24 1 0 1.694506 0.663933 6.183090 25 1 0 3.670546 0.825345 7.639936 26 1 0 5.784890 1.813633 6.780081 27 1 0 5.891931 2.644184 4.437421 28 1 0 3.920872 2.492453 2.977120 29 6 0 -1.383270 0.303106 -0.726121 30 1 0 -2.389831 0.643159 -0.446196 31 1 0 -1.159454 0.761192 -1.699659 32 1 0 -1.420609 -0.782871 -0.866103 33 1 0 -0.281107 1.757120 0.511998 34 1 0 0.324290 -1.244099 0.703152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596738 1.519836 0.000000 4 H 3.034664 2.138192 1.103412 0.000000 5 C 3.814235 2.504285 1.548272 2.136256 0.000000 6 H 4.069553 2.720409 2.192415 2.481838 1.097942 7 H 4.725288 3.470804 2.204065 2.483386 1.094302 8 H 4.020724 2.797045 2.200072 3.068850 1.097200 9 Si 3.430997 2.941303 1.925846 2.471150 2.849669 10 C 3.988049 3.630532 3.127122 4.042719 3.563697 11 H 4.820702 4.628310 4.086966 4.898511 4.571556 12 H 3.420221 3.310234 3.297004 4.284636 3.873336 13 H 4.589993 3.971319 3.379098 4.354077 3.313028 14 C 3.568396 3.741678 3.193914 3.329571 4.520326 15 H 4.612769 4.776225 4.112536 4.255222 5.290777 16 H 3.746159 3.921632 3.346725 3.117335 4.745709 17 H 3.108578 3.649796 3.551824 3.824025 4.956860 18 C 5.192325 4.485544 3.079748 3.208016 3.379164 19 C 5.777268 5.112896 3.680636 3.361013 4.084926 20 C 7.149490 6.415682 4.938738 4.572737 5.074280 21 C 7.929548 7.107406 5.603755 5.452777 5.450405 22 C 7.532853 6.686993 5.240607 5.369505 4.952017 23 C 6.241885 5.446045 4.073158 4.378335 3.930053 24 H 6.222999 5.443598 4.235895 4.784972 3.972207 25 H 8.367589 7.491961 6.088896 6.314283 5.635988 26 H 8.995926 8.151377 6.639068 6.438775 6.402326 27 H 7.745114 7.056558 5.621244 5.074306 5.826670 28 H 5.359094 4.830687 3.534810 2.963695 4.244904 29 C 1.504371 2.531315 3.983946 4.399337 4.990196 30 H 2.163140 3.269795 4.642802 5.189694 5.644016 31 H 2.162986 3.242300 4.611064 4.795832 5.719661 32 H 2.160931 2.674661 4.193570 4.660453 4.896041 33 H 1.089356 2.120751 2.867288 3.167205 4.301214 34 H 2.089899 1.094741 2.207446 2.794113 2.545973 6 7 8 9 10 6 H 0.000000 7 H 1.770043 0.000000 8 H 1.765934 1.770712 0.000000 9 Si 3.840086 3.001995 3.090410 0.000000 10 C 4.580189 3.859846 3.164189 1.892524 0.000000 11 H 5.619875 4.726542 4.194030 2.508225 1.096317 12 H 4.751373 4.427054 3.393171 2.490714 1.095957 13 H 4.310758 3.523294 2.668464 2.522942 1.095981 14 C 5.359967 4.723892 4.869706 1.899001 3.093385 15 H 6.212104 5.340826 5.570003 2.489293 3.369547 16 H 5.448854 4.900150 5.306579 2.526655 4.055353 17 H 5.729641 5.361590 5.185608 2.528296 3.243774 18 C 4.357821 2.858016 3.768818 1.898674 3.108912 19 C 4.868297 3.452686 4.743212 2.880661 4.419162 20 C 5.781203 4.235774 5.711162 4.195762 5.546501 21 C 6.215570 4.503666 5.883619 4.730444 5.684489 22 C 5.833613 4.067304 5.140321 4.213985 4.749045 23 C 4.927498 3.242123 4.038241 2.905981 3.368306 24 H 5.009225 3.452433 3.779510 3.035975 2.845291 25 H 6.500250 4.747853 5.667764 5.061558 5.279840 26 H 7.101904 5.403336 6.834856 5.817507 6.728074 27 H 6.416179 5.003518 6.570237 5.034837 6.520647 28 H 4.905928 3.802809 5.040290 2.993731 4.773293 29 C 5.042870 5.994297 5.062929 4.886607 5.151691 30 H 5.824275 6.638340 5.553818 5.208212 5.143407 31 H 5.690246 6.679227 5.940917 5.546017 6.038920 32 H 4.760946 5.962976 4.888808 5.373404 5.536668 33 H 4.730808 5.056435 4.573064 3.145426 3.860974 34 H 2.389734 3.619575 2.689330 3.826579 4.274493 11 12 13 14 15 11 H 0.000000 12 H 1.771502 0.000000 13 H 1.770357 1.766098 0.000000 14 C 3.241660 3.357042 4.059408 0.000000 15 H 3.159363 3.793178 4.331254 1.096716 0.000000 16 H 4.293052 4.313550 4.941927 1.096461 1.767396 17 H 3.395327 3.149437 4.296391 1.095099 1.766714 18 C 3.373644 4.054117 3.309530 3.048215 3.134503 19 C 4.657460 5.281508 4.694932 3.458575 3.514362 20 C 5.677102 6.494364 5.675606 4.769278 4.653032 21 C 5.709727 6.728334 5.606199 5.574844 5.346798 22 C 4.729646 5.829777 4.518658 5.340071 5.111612 23 C 3.445495 4.441467 3.207334 4.208100 4.100767 24 H 2.868680 3.916514 2.455241 4.486894 4.391493 25 H 5.174049 6.363556 4.891648 6.256589 5.972580 26 H 6.708596 7.784530 6.599236 6.610718 6.328450 27 H 6.659947 7.423121 6.705137 5.372411 5.262543 28 H 5.084529 5.477239 5.208254 3.135124 3.358205 29 C 5.949547 4.368383 5.694811 4.910345 5.909464 30 H 5.815653 4.215837 5.739050 5.109938 5.999460 31 H 6.791122 5.311053 6.651935 5.296460 6.302351 32 H 6.433993 4.755867 5.890155 5.711796 6.730070 33 H 4.508200 3.381528 4.669673 2.741586 3.758985 34 H 5.335054 3.896590 4.382664 4.817571 5.832391 16 17 18 19 20 16 H 0.000000 17 H 1.769352 0.000000 18 C 3.355291 4.017698 0.000000 19 C 3.326636 4.532375 1.408616 0.000000 20 C 4.603219 5.858360 2.448103 1.395301 0.000000 21 C 5.632634 6.633445 2.831950 2.417376 1.396398 22 C 5.658561 6.306877 2.446952 2.782260 2.412450 23 C 4.674536 5.096445 1.406580 2.402664 2.783836 24 H 5.149622 5.210335 2.163318 3.396329 3.871199 25 H 6.661736 7.171958 3.426540 3.869581 3.399857 26 H 6.621438 7.678313 3.919036 3.403786 2.158328 27 H 5.007606 6.458800 3.428225 2.155088 1.087344 28 H 2.679002 4.172492 2.167325 1.088845 2.140558 29 C 5.075329 4.251937 6.679297 7.278438 8.647576 30 H 5.438623 4.287076 7.082691 7.799918 9.185918 31 H 5.265358 4.619949 7.277227 7.705510 9.066230 32 H 5.890339 5.155660 7.091703 7.734920 9.063468 33 H 2.901305 2.147622 4.911532 5.416001 6.808736 34 H 4.997772 4.715415 5.224934 5.879729 7.104262 21 22 23 24 25 21 C 0.000000 22 C 1.395164 0.000000 23 C 2.418481 1.396868 0.000000 24 H 3.394520 2.142708 1.087560 0.000000 25 H 2.156151 1.087342 2.155764 2.460323 0.000000 26 H 1.087085 2.157633 3.405137 4.290624 2.487271 27 H 2.157245 3.399651 3.871162 4.958541 4.301027 28 H 3.393921 3.870867 3.397880 4.310271 4.958202 29 C 9.422749 8.989133 7.677707 7.572324 9.787988 30 H 9.891888 9.358722 8.000249 7.786505 10.106774 31 H 9.960824 9.654565 8.385429 8.384048 10.514801 32 H 9.772740 9.293219 7.999724 7.841447 10.042854 33 H 7.654744 7.324473 6.047887 6.104047 8.203126 34 H 7.712386 7.242640 6.043141 5.962197 7.974898 26 27 28 29 30 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.289274 2.457757 0.000000 29 C 10.488436 9.223414 6.829434 0.000000 30 H 10.973384 9.820457 7.413768 1.098707 0.000000 31 H 11.010792 9.535797 7.118936 1.098960 1.760377 32 H 10.822439 9.661538 7.350479 1.095598 1.774619 33 H 8.722865 7.369004 4.926883 2.204963 2.570168 34 H 8.723356 7.749976 5.662875 2.711536 3.499885 31 32 33 34 31 H 0.000000 32 H 1.774020 0.000000 33 H 2.579688 3.106313 0.000000 34 H 3.463551 2.391645 3.067631 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2634665 0.3020186 0.2979957 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5413527925 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000262 0.000735 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936957865 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011290332 -0.011126037 0.007125559 2 6 -0.012009654 0.011413960 -0.006432597 3 6 0.000546515 -0.001359997 -0.001248097 4 1 -0.000469993 0.001450567 0.000056768 5 6 -0.000106812 -0.000060279 -0.000105125 6 1 0.000000598 -0.000022971 -0.000010367 7 1 -0.000001812 0.000052096 -0.000053793 8 1 0.000021792 0.000022635 -0.000000733 9 14 -0.000165629 0.000108875 -0.000030930 10 6 -0.000031347 -0.000039271 -0.000064101 11 1 0.000082243 -0.000053830 0.000092625 12 1 0.000008599 0.000111006 -0.000002086 13 1 -0.000040475 -0.000073205 -0.000085534 14 6 -0.000000195 -0.000039644 -0.000041757 15 1 0.000056428 -0.000006497 -0.000002648 16 1 -0.000027803 -0.000018756 -0.000040951 17 1 -0.000030016 -0.000020654 0.000038442 18 6 -0.000022569 -0.000018380 0.000024814 19 6 0.000025484 -0.000060484 -0.000024033 20 6 -0.000000431 0.000010288 0.000001007 21 6 0.000003876 0.000001005 0.000002584 22 6 -0.000004799 0.000002989 0.000007955 23 6 -0.000042814 0.000096759 0.000044582 24 1 0.000003367 -0.000015597 -0.000005853 25 1 -0.000001352 -0.000002785 0.000000161 26 1 -0.000002340 0.000002114 0.000002225 27 1 -0.000001943 0.000001938 0.000002501 28 1 0.000000906 -0.000003499 -0.000001878 29 6 0.000821507 -0.000566944 0.000728669 30 1 0.000025723 0.000005018 0.000125902 31 1 0.000080472 0.000069459 0.000015235 32 1 -0.000023739 0.000001086 -0.000076288 33 1 0.000465460 -0.000578668 0.000299818 34 1 -0.000449578 0.000717702 -0.000342080 ------------------------------------------------------------------- Cartesian Forces: Max 0.012009654 RMS 0.002479626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019350447 RMS 0.001477485 Search for a local minimum. Step number 112 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847050 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84018 R3 2.05859 -0.00048 0.00000 -0.00123 -0.00123 2.05735 R4 2.87207 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08515 0.00003 0.00000 0.00007 0.00007 2.08522 R7 2.92581 -0.00009 0.00000 -0.00023 -0.00023 2.92558 R8 3.63932 -0.00004 0.00000 -0.00011 -0.00011 3.63921 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06793 -0.00003 0.00000 -0.00008 -0.00008 2.06785 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57635 -0.00004 0.00000 -0.00009 -0.00009 3.57626 R13 3.58859 -0.00006 0.00000 -0.00015 -0.00015 3.58845 R14 3.58797 0.00000 0.00000 0.00001 0.00001 3.58798 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07106 -0.00002 0.00000 -0.00006 -0.00006 2.07100 R17 2.07110 0.00001 0.00000 0.00003 0.00003 2.07113 R18 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R19 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R20 2.06944 0.00001 0.00000 0.00001 0.00001 2.06945 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65805 0.00001 0.00000 0.00002 0.00002 2.65808 R23 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63881 0.00000 0.00000 0.00001 0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R33 2.07673 0.00003 0.00000 0.00008 0.00008 2.07681 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17269 -0.00082 0.00000 -0.00212 -0.00212 2.17057 A2 2.09390 -0.00025 0.00000 -0.00064 -0.00064 2.09325 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25305 -0.00047 0.00000 -0.00122 -0.00122 2.25183 A5 2.03685 -0.00051 0.00000 -0.00131 -0.00131 2.03554 A6 1.99329 0.00098 0.00000 0.00253 0.00253 1.99582 A7 1.88747 0.00007 0.00000 0.00016 0.00016 1.88762 A8 1.90965 0.00004 0.00000 -0.00025 -0.00025 1.90940 A9 2.03722 -0.00026 0.00000 -0.00034 -0.00034 2.03688 A10 1.85222 0.00039 0.00000 -0.00001 -0.00001 1.85222 A11 1.85218 -0.00039 0.00000 -0.00008 -0.00008 1.85211 A12 1.91540 0.00020 0.00000 0.00055 0.00055 1.91594 A13 1.93280 0.00003 0.00000 0.00008 0.00008 1.93289 A14 1.95282 -0.00009 0.00000 -0.00024 -0.00024 1.95258 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87950 0.00002 0.00000 0.00006 0.00006 1.87956 A17 1.86958 0.00000 0.00000 -0.00001 -0.00001 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0.00057 0.00000 0.00003 0.00003 1.74546 D15 -0.26475 0.00005 0.00000 0.00009 0.00009 -0.26466 D16 -2.45240 -0.00005 0.00000 -0.00017 -0.00017 -2.45257 D17 0.96620 0.00015 0.00000 0.00009 0.00009 0.96629 D18 3.06321 0.00014 0.00000 0.00006 0.00006 3.06328 D19 -1.11257 0.00013 0.00000 0.00003 0.00003 -1.11254 D20 -1.06644 -0.00016 0.00000 0.00004 0.00004 -1.06640 D21 1.03058 -0.00017 0.00000 0.00001 0.00001 1.03058 D22 3.13798 -0.00018 0.00000 -0.00002 -0.00002 3.13796 D23 -3.06065 0.00000 0.00000 -0.00013 -0.00013 -3.06079 D24 -0.96364 -0.00001 0.00000 -0.00016 -0.00016 -0.96380 D25 1.14376 -0.00002 0.00000 -0.00019 -0.00019 1.14357 D26 1.04508 0.00011 0.00000 -0.00009 -0.00009 1.04500 D27 -1.09558 0.00010 0.00000 -0.00010 -0.00010 -1.09568 D28 3.13623 0.00010 0.00000 -0.00010 -0.00010 3.13612 D29 -3.13392 -0.00026 0.00000 -0.00016 -0.00016 -3.13408 D30 1.00860 -0.00027 0.00000 -0.00017 -0.00017 1.00843 D31 -1.04278 -0.00027 0.00000 -0.00017 -0.00017 -1.04295 D32 -1.13968 0.00008 0.00000 0.00006 0.00006 -1.13962 D33 3.00284 0.00008 0.00000 0.00004 0.00004 3.00288 D34 0.95146 0.00008 0.00000 0.00004 0.00004 0.95151 D35 -3.08160 -0.00006 0.00000 -0.00015 -0.00015 -3.08174 D36 -0.99676 -0.00005 0.00000 -0.00014 -0.00014 -0.99689 D37 1.09075 -0.00006 0.00000 -0.00015 -0.00015 1.09060 D38 -0.90135 -0.00011 0.00000 -0.00028 -0.00028 -0.90162 D39 1.18349 -0.00010 0.00000 -0.00027 -0.00027 1.18322 D40 -3.01219 -0.00011 0.00000 -0.00028 -0.00028 -3.01246 D41 1.14157 -0.00007 0.00000 -0.00018 -0.00018 1.14139 D42 -3.05678 -0.00007 0.00000 -0.00017 -0.00017 -3.05695 D43 -0.96927 -0.00007 0.00000 -0.00018 -0.00018 -0.96945 D44 -2.91503 0.00003 0.00000 0.00008 0.00008 -2.91494 D45 -0.83583 0.00004 0.00000 0.00010 0.00010 -0.83573 D46 1.28597 0.00003 0.00000 0.00007 0.00007 1.28605 D47 1.22156 0.00003 0.00000 0.00009 0.00009 1.22165 D48 -2.98243 0.00004 0.00000 0.00011 0.00011 -2.98232 D49 -0.86062 0.00003 0.00000 0.00008 0.00008 -0.86054 D50 -0.85855 0.00003 0.00000 0.00007 0.00007 -0.85848 D51 1.22065 0.00003 0.00000 0.00009 0.00009 1.22074 D52 -2.94074 0.00002 0.00000 0.00006 0.00006 -2.94067 D53 1.24100 -0.00008 0.00000 -0.00022 -0.00022 1.24079 D54 -1.89810 -0.00010 0.00000 -0.00025 -0.00025 -1.89835 D55 -2.95345 -0.00007 0.00000 -0.00017 -0.00017 -2.95362 D56 0.19064 -0.00008 0.00000 -0.00021 -0.00021 0.19043 D57 -0.88276 -0.00003 0.00000 -0.00007 -0.00007 -0.88283 D58 2.26133 -0.00004 0.00000 -0.00011 -0.00011 2.26122 D59 -3.13627 -0.00001 0.00000 -0.00004 -0.00004 -3.13630 D60 0.00822 -0.00001 0.00000 -0.00004 -0.00004 0.00818 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13839 0.00002 0.00000 0.00004 0.00004 3.13843 D64 -0.00717 0.00002 0.00000 0.00005 0.00005 -0.00713 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13683 0.00000 0.00000 0.00001 0.00001 3.13684 D67 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D68 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00312 D71 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D74 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D75 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D76 -3.13872 0.00000 0.00000 0.00000 0.00000 -3.13872 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D79 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D80 -3.13932 0.00000 0.00000 -0.00001 -0.00001 -3.13933 D81 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D82 0.00139 0.00000 0.00000 -0.00001 -0.00001 0.00138 Item Value Threshold Converged? Maximum Force 0.019350 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029152 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-1.391359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351209 0.681845 0.323153 2 6 0 0.443089 -0.178804 0.950398 3 6 0 1.519524 0.093712 1.985919 4 1 0 2.427588 0.430784 1.457336 5 6 0 1.899935 -1.230034 2.692855 6 1 0 2.203089 -1.989228 1.959872 7 1 0 2.729472 -1.094300 3.393463 8 1 0 1.051657 -1.642661 3.253164 9 14 0 1.132917 1.446745 3.300644 10 6 0 -0.409678 0.967498 4.286639 11 1 0 -0.685265 1.751928 5.001232 12 1 0 -1.257498 0.818900 3.608275 13 1 0 -0.273883 0.036744 4.849191 14 6 0 0.887951 3.173232 2.548880 15 1 0 0.903773 3.924949 3.347276 16 1 0 1.681864 3.432896 1.838586 17 1 0 -0.069871 3.269395 2.026781 18 6 0 2.637743 1.559393 4.452939 19 6 0 3.847254 2.117095 3.994368 20 6 0 4.970431 2.206726 4.817357 21 6 0 4.911073 1.739820 6.132052 22 6 0 3.724609 1.185408 6.613144 23 6 0 2.605987 1.097493 5.781150 24 1 0 1.692119 0.663278 6.180009 25 1 0 3.668762 0.821824 7.636374 26 1 0 5.783551 1.809427 6.776792 27 1 0 5.890437 2.642203 4.434911 28 1 0 3.918791 2.493348 2.975101 29 6 0 -1.370303 0.296388 -0.712105 30 1 0 -2.376523 0.636416 -0.430863 31 1 0 -1.146840 0.755559 -1.685259 32 1 0 -1.408029 -0.789432 -0.853303 33 1 0 -0.266183 1.747828 0.527424 34 1 0 0.317543 -1.235747 0.697657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571056 1.518315 0.000000 4 H 3.011830 2.137013 1.103448 0.000000 5 C 3.786610 2.502727 1.548152 2.136175 0.000000 6 H 4.042019 2.719242 2.192391 2.481815 1.097971 7 H 4.698094 3.469042 2.203754 2.483063 1.094261 8 H 3.994536 2.795704 2.199954 3.068771 1.097170 9 Si 3.413671 2.939715 1.925790 2.471059 2.850065 10 C 3.974196 3.629287 3.127081 4.042660 3.564212 11 H 4.810518 4.627111 4.086916 4.898415 4.572085 12 H 3.410597 3.309338 3.296936 4.284511 3.873694 13 H 4.572434 3.970025 3.379036 4.354067 3.313608 14 C 3.563199 3.740212 3.193627 3.329110 4.520353 15 H 4.608473 4.774730 4.112277 4.254771 5.290979 16 H 3.741417 3.920180 3.346372 3.116750 4.745550 17 H 3.110774 3.648535 3.551452 3.823517 4.956677 18 C 5.172915 4.483930 3.079744 3.208046 3.379816 19 C 5.758893 5.111286 3.680527 3.360896 4.085249 20 C 7.130427 6.414121 4.938687 4.572719 5.074719 21 C 7.909123 7.105880 5.603811 5.452911 5.451152 22 C 7.511981 6.685518 5.240746 5.369737 4.953026 23 C 6.221535 5.444559 4.073298 4.378549 3.931089 24 H 6.203087 5.442243 4.236105 4.785248 3.973419 25 H 8.346434 7.490561 6.089090 6.314581 5.637132 26 H 8.975310 8.149876 6.639132 6.438925 6.403073 27 H 7.727075 7.055034 5.621143 5.074213 5.826927 28 H 5.342964 4.829112 3.534574 2.963353 4.244881 29 C 1.502960 2.505617 3.958726 4.375902 4.961670 30 H 2.161597 3.243867 4.616767 5.165952 5.615099 31 H 2.161523 3.216768 4.585311 4.770526 5.691511 32 H 2.159994 2.655719 4.172731 4.641114 4.869496 33 H 1.088704 2.096159 2.837614 3.139386 4.271863 34 H 2.065100 1.093969 2.207224 2.794053 2.546529 6 7 8 9 10 6 H 0.000000 7 H 1.770073 0.000000 8 H 1.765929 1.770719 0.000000 9 Si 3.840423 3.002418 3.090839 0.000000 10 C 4.580679 3.860445 3.164885 1.892476 0.000000 11 H 5.620383 4.727194 4.194743 2.508171 1.096321 12 H 4.751682 4.427461 3.393757 2.490564 1.095928 13 H 4.311394 3.523996 2.669225 2.522932 1.095995 14 C 5.359805 4.724018 4.869870 1.898924 3.093366 15 H 6.212134 5.341177 5.570368 2.489212 3.369581 16 H 5.448469 4.900064 5.306549 2.526608 4.055330 17 H 5.729218 5.361528 5.185569 2.528137 3.243634 18 C 4.358557 2.858844 3.769387 1.898678 3.108822 19 C 4.868711 3.453054 4.743470 2.880668 4.419102 20 C 5.781819 4.236289 5.711503 4.195772 5.546433 21 C 6.216595 4.504607 5.884238 4.730457 5.684401 22 C 5.834919 4.068626 5.141217 4.214004 4.748941 23 C 4.928726 3.243494 4.039196 2.905998 3.368189 24 H 5.010631 3.453986 3.780736 3.035996 2.845162 25 H 6.501760 4.749325 5.668814 5.061580 5.279736 26 H 7.102972 5.404253 6.835473 5.817521 6.727986 27 H 6.416580 5.003775 6.570416 5.034846 6.520588 28 H 4.905895 3.802726 5.040272 2.993735 4.773258 29 C 5.013246 5.966394 5.034795 4.867400 5.134261 30 H 5.795038 6.609995 5.524369 5.186226 5.121809 31 H 5.660641 6.651405 5.913786 5.525781 6.020955 32 H 4.732192 5.936908 4.862214 5.358374 5.522908 33 H 4.702638 5.026512 4.545522 3.120717 3.842031 34 H 2.390859 3.620053 2.689818 3.825721 4.273632 11 12 13 14 15 11 H 0.000000 12 H 1.771530 0.000000 13 H 1.770369 1.766108 0.000000 14 C 3.241780 3.356806 4.059414 0.000000 15 H 3.159530 3.792987 4.331369 1.096707 0.000000 16 H 4.293167 4.313307 4.941916 1.096468 1.767396 17 H 3.395404 3.149048 4.296236 1.095106 1.766760 18 C 3.373438 4.053972 3.309538 3.048228 3.134486 19 C 4.657344 5.281370 4.694928 3.458661 3.514419 20 C 5.676932 6.494231 5.675620 4.769357 4.653078 21 C 5.709457 6.728210 5.606243 5.574881 5.346795 22 C 4.729292 5.829662 4.518728 5.340067 5.111565 23 C 3.445127 4.441342 3.207396 4.208076 4.100705 24 H 2.868211 3.916411 2.455359 4.486831 4.391396 25 H 5.173647 6.363460 4.891747 6.256566 5.972513 26 H 6.708317 7.784409 6.599285 6.610757 6.328448 27 H 6.659817 7.422986 6.705138 5.372520 5.262623 28 H 5.084510 5.477102 5.208227 3.135267 3.358322 29 C 5.935494 4.353324 5.674290 4.899996 5.900547 30 H 5.797618 4.195254 5.714864 5.096184 5.987414 31 H 6.776058 5.295070 6.631575 5.283318 6.290982 32 H 6.423120 4.745005 5.872588 5.705180 6.724186 33 H 4.493395 3.367084 4.648176 2.729484 3.749695 34 H 5.334096 3.895386 4.382266 4.815754 5.830689 16 17 18 19 20 16 H 0.000000 17 H 1.769386 0.000000 18 C 3.355378 4.017652 0.000000 19 C 3.326806 4.532445 1.408629 0.000000 20 C 4.603395 5.858432 2.448116 1.395304 0.000000 21 C 5.632774 6.633449 2.831961 2.417383 1.396405 22 C 5.658658 6.306806 2.446963 2.782278 2.412470 23 C 4.674603 5.096338 1.406593 2.402690 2.783862 24 H 5.149645 5.210159 2.163330 3.396353 3.871224 25 H 6.661817 7.171855 3.426553 3.869599 3.399875 26 H 6.621584 7.678325 3.919046 3.403791 2.158332 27 H 5.007812 6.458926 3.428238 2.155090 1.087343 28 H 2.679227 4.172647 2.167339 1.088847 2.140563 29 C 5.065514 4.246339 6.658626 7.258703 8.627239 30 H 5.425975 4.277060 7.060189 7.778848 9.164465 31 H 5.252350 4.610692 7.255804 7.684590 9.044938 32 H 5.884025 5.153604 7.073998 7.717889 9.045336 33 H 2.890239 2.145175 4.886508 5.392255 6.785001 34 H 4.995930 4.713063 5.224776 5.879517 7.104359 21 22 23 24 25 21 C 0.000000 22 C 1.395176 0.000000 23 C 2.418498 1.396874 0.000000 24 H 3.394540 2.142718 1.087560 0.000000 25 H 2.156162 1.087341 2.155769 2.460336 0.000000 26 H 1.087085 2.157643 3.405153 4.290644 2.487282 27 H 2.157252 3.399670 3.871187 4.958566 4.301044 28 H 3.393931 3.870888 3.397907 4.310296 4.958222 29 C 9.401152 8.967038 7.656044 7.550780 9.765519 30 H 9.869063 9.335054 7.976660 7.762615 10.082666 31 H 9.938683 9.632200 8.363486 8.362454 10.492247 32 H 9.753120 9.273177 7.980525 7.822324 10.022204 33 H 7.629934 7.299227 6.022784 6.079713 8.177924 34 H 7.712792 7.243141 6.043417 5.962545 7.975592 26 27 28 29 30 26 H 0.000000 27 H 2.487840 0.000000 28 H 4.289282 2.457761 0.000000 29 C 10.466638 9.203965 6.811508 0.000000 30 H 10.950482 9.800079 7.394576 1.098724 0.000000 31 H 10.988507 9.515207 7.099259 1.099000 1.760631 32 H 10.802372 9.644113 7.335416 1.095612 1.774677 33 H 8.698142 7.346585 4.905193 2.205039 2.570426 34 H 8.723888 7.750013 5.662322 2.680240 3.469371 31 32 33 34 31 H 0.000000 32 H 1.774082 0.000000 33 H 2.579947 3.106109 0.000000 34 H 3.433366 2.362683 3.044903 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642630 0.3029720 0.2989510 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6323458043 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000303 -0.000736 Rot= 1.000000 0.000063 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937183360 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004957339 0.006707047 -0.005836031 2 6 0.004253499 -0.006548072 0.006513052 3 6 0.001594336 -0.001785962 -0.000359944 4 1 -0.000482478 0.001384415 0.000082142 5 6 0.000120179 0.000056870 0.000062677 6 1 -0.000019062 0.000008150 -0.000000244 7 1 0.000018358 -0.000032937 0.000011916 8 1 -0.000001191 -0.000001849 0.000015887 9 14 0.000051740 -0.000036311 0.000027200 10 6 -0.000021350 -0.000024429 -0.000045665 11 1 0.000061661 -0.000059820 0.000082683 12 1 -0.000051057 0.000112815 0.000018095 13 1 -0.000037636 -0.000064977 -0.000104480 14 6 -0.000024334 0.000005814 -0.000007952 15 1 0.000051023 0.000012003 -0.000005287 16 1 -0.000033810 -0.000024901 -0.000038522 17 1 -0.000021711 0.000036990 0.000049807 18 6 -0.000027741 -0.000001774 0.000038783 19 6 0.000015811 -0.000059755 -0.000015368 20 6 -0.000005623 0.000005672 0.000005535 21 6 -0.000004866 -0.000001603 0.000000968 22 6 -0.000001281 0.000004761 -0.000000644 23 6 -0.000032799 0.000105863 0.000031501 24 1 0.000003277 -0.000015846 -0.000005045 25 1 -0.000000747 -0.000003056 0.000000372 26 1 -0.000002412 0.000002020 0.000002734 27 1 -0.000001419 0.000001687 0.000002662 28 1 0.000000926 -0.000005283 0.000000343 29 6 -0.000487325 0.000328968 -0.000411671 30 1 -0.000021702 -0.000049655 -0.000050059 31 1 -0.000073437 0.000005273 0.000003158 32 1 0.000054759 0.000004438 0.000003113 33 1 -0.000223848 0.000344095 -0.000219622 34 1 0.000307598 -0.000410651 0.000147905 ------------------------------------------------------------------- Cartesian Forces: Max 0.006707047 RMS 0.001455772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011240617 RMS 0.000865514 Search for a local minimum. Step number 113 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00846005 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05735 0.00028 0.00000 0.00123 0.00123 2.05859 R4 2.86920 0.00065 0.00000 0.00287 0.00287 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08522 -0.00002 0.00000 -0.00007 -0.00007 2.08515 R7 2.92558 0.00005 0.00000 0.00022 0.00022 2.92580 R8 3.63921 0.00002 0.00000 0.00011 0.00011 3.63932 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06785 0.00002 0.00000 0.00008 0.00008 2.06793 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57626 0.00002 0.00000 0.00009 0.00009 3.57635 R13 3.58845 0.00003 0.00000 0.00015 0.00015 3.58860 R14 3.58798 0.00000 0.00000 -0.00001 -0.00001 3.58797 R15 2.07175 0.00000 0.00000 -0.00001 -0.00001 2.07174 R16 2.07100 0.00001 0.00000 0.00005 0.00005 2.07106 R17 2.07113 -0.00001 0.00000 -0.00002 -0.00002 2.07111 R18 2.07248 0.00000 0.00000 0.00002 0.00002 2.07249 R19 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07201 R20 2.06945 0.00000 0.00000 -0.00001 -0.00001 2.06944 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65808 -0.00001 0.00000 -0.00003 -0.00003 2.65805 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63674 R24 2.05762 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63882 0.00000 0.00000 -0.00001 -0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 -0.00001 0.00000 -0.00003 -0.00003 2.07626 R33 2.07681 -0.00002 0.00000 -0.00008 -0.00008 2.07673 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17057 0.00048 0.00000 0.00213 0.00213 2.17270 A2 2.09325 0.00014 0.00000 0.00064 0.00064 2.09390 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25183 0.00027 0.00000 0.00122 0.00122 2.25304 A5 2.03554 0.00029 0.00000 0.00131 0.00131 2.03685 A6 1.99582 -0.00057 0.00000 -0.00253 -0.00253 1.99329 A7 1.88762 -0.00003 0.00000 -0.00018 -0.00018 1.88745 A8 1.90940 0.00020 0.00000 0.00027 0.00027 1.90967 A9 2.03688 -0.00005 0.00000 0.00032 0.00032 2.03719 A10 1.85222 0.00040 0.00000 0.00003 0.00003 1.85225 A11 1.85211 -0.00035 0.00000 0.00005 0.00005 1.85215 A12 1.91594 -0.00013 0.00000 -0.00051 -0.00051 1.91543 A13 1.93289 -0.00002 0.00000 -0.00008 -0.00008 1.93281 A14 1.95258 0.00005 0.00000 0.00024 0.00024 1.95282 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87956 -0.00001 0.00000 -0.00006 -0.00006 1.87951 A17 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A18 1.88156 -0.00002 0.00000 -0.00010 -0.00010 1.88146 A19 1.91921 0.00000 0.00000 -0.00001 -0.00001 1.91919 A20 1.97622 0.00003 0.00000 0.00012 0.00012 1.97634 A21 1.87224 0.00000 0.00000 -0.00002 -0.00002 1.87222 A22 1.90853 -0.00001 0.00000 -0.00004 -0.00004 1.90849 A23 1.92289 0.00001 0.00000 0.00002 0.00002 1.92291 A24 1.86352 -0.00001 0.00000 -0.00006 -0.00006 1.86346 A25 1.94261 0.00001 0.00000 0.00003 0.00003 1.94264 A26 1.92029 0.00003 0.00000 0.00012 0.00012 1.92041 A27 1.96220 -0.00001 0.00000 -0.00006 -0.00006 1.96214 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87383 -0.00001 0.00000 -0.00003 -0.00003 1.87380 A31 1.91041 0.00001 0.00000 0.00003 0.00003 1.91044 A32 1.95883 -0.00001 0.00000 -0.00005 -0.00005 1.95878 A33 1.96212 0.00003 0.00000 0.00013 0.00013 1.96225 A34 1.87426 0.00000 0.00000 -0.00001 -0.00001 1.87425 A35 1.87497 -0.00002 0.00000 -0.00007 -0.00007 1.87490 A36 1.87932 -0.00001 0.00000 -0.00004 -0.00004 1.87928 A37 2.10186 0.00000 0.00000 0.00002 0.00002 2.10188 A38 2.13613 0.00000 0.00000 -0.00002 -0.00002 2.13611 A39 2.04519 0.00000 0.00000 0.00000 0.00000 2.04519 A40 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06809 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 0.00001 0.00001 2.12196 A53 2.09023 0.00000 0.00000 -0.00001 -0.00001 2.09022 A54 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A55 1.94473 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88406 -0.00001 0.00000 -0.00005 -0.00005 1.88400 A60 1.88279 -0.00001 0.00000 -0.00002 -0.00002 1.88277 D1 3.11898 -0.00030 0.00000 -0.00007 -0.00007 3.11891 D2 -0.02275 0.00030 0.00000 0.00007 0.00007 -0.02268 D3 0.00940 -0.00031 0.00000 -0.00010 -0.00010 0.00930 D4 -3.13233 0.00030 0.00000 0.00004 0.00004 -3.13228 D5 2.15058 -0.00005 0.00000 -0.00024 -0.00024 2.15034 D6 -2.06003 -0.00003 0.00000 -0.00012 -0.00012 -2.06015 D7 0.04432 -0.00004 0.00000 -0.00019 -0.00019 0.04414 D8 -1.02180 -0.00004 0.00000 -0.00016 -0.00016 -1.02196 D9 1.05078 -0.00001 0.00000 -0.00004 -0.00004 1.05074 D10 -3.12805 -0.00003 0.00000 -0.00011 -0.00011 -3.12816 D11 -1.39626 0.00112 0.00000 0.00000 0.00000 -1.39626 D12 2.87680 0.00056 0.00000 -0.00008 -0.00008 2.87672 D13 0.68889 0.00061 0.00000 0.00013 0.00013 0.68902 D14 1.74546 0.00053 0.00000 -0.00014 -0.00014 1.74532 D15 -0.26466 -0.00003 0.00000 -0.00022 -0.00022 -0.26488 D16 -2.45257 0.00001 0.00000 -0.00001 -0.00001 -2.45258 D17 0.96629 0.00008 0.00000 -0.00017 -0.00017 0.96612 D18 3.06328 0.00009 0.00000 -0.00013 -0.00013 3.06315 D19 -1.11254 0.00009 0.00000 -0.00011 -0.00011 -1.11265 D20 -1.06640 -0.00019 0.00000 -0.00011 -0.00011 -1.06651 D21 1.03058 -0.00019 0.00000 -0.00007 -0.00007 1.03051 D22 3.13796 -0.00018 0.00000 -0.00005 -0.00005 3.13791 D23 -3.06079 0.00007 0.00000 0.00006 0.00006 -3.06072 D24 -0.96380 0.00007 0.00000 0.00010 0.00010 -0.96370 D25 1.14357 0.00008 0.00000 0.00012 0.00012 1.14370 D26 1.04500 0.00011 0.00000 -0.00013 -0.00013 1.04487 D27 -1.09568 0.00011 0.00000 -0.00015 -0.00015 -1.09583 D28 3.13612 0.00011 0.00000 -0.00012 -0.00012 3.13600 D29 -3.13408 -0.00023 0.00000 -0.00013 -0.00013 -3.13421 D30 1.00843 -0.00023 0.00000 -0.00014 -0.00014 1.00829 D31 -1.04295 -0.00023 0.00000 -0.00012 -0.00012 -1.04307 D32 -1.13962 -0.00001 0.00000 -0.00031 -0.00031 -1.13993 D33 3.00288 -0.00001 0.00000 -0.00032 -0.00032 3.00256 D34 0.95151 -0.00001 0.00000 -0.00030 -0.00030 0.95120 D35 -3.08174 -0.00009 0.00000 -0.00040 -0.00040 -3.08214 D36 -0.99689 -0.00009 0.00000 -0.00040 -0.00040 -0.99729 D37 1.09060 -0.00009 0.00000 -0.00039 -0.00039 1.09021 D38 -0.90162 -0.00007 0.00000 -0.00029 -0.00029 -0.90191 D39 1.18322 -0.00006 0.00000 -0.00029 -0.00029 1.18294 D40 -3.01246 -0.00006 0.00000 -0.00028 -0.00028 -3.01275 D41 1.14139 -0.00009 0.00000 -0.00038 -0.00038 1.14101 D42 -3.05695 -0.00008 0.00000 -0.00037 -0.00037 -3.05732 D43 -0.96945 -0.00008 0.00000 -0.00037 -0.00037 -0.96982 D44 -2.91494 0.00004 0.00000 0.00019 0.00019 -2.91476 D45 -0.83573 0.00004 0.00000 0.00017 0.00017 -0.83556 D46 1.28605 0.00004 0.00000 0.00017 0.00017 1.28622 D47 1.22165 0.00004 0.00000 0.00016 0.00016 1.22181 D48 -2.98232 0.00003 0.00000 0.00014 0.00014 -2.98218 D49 -0.86054 0.00003 0.00000 0.00014 0.00014 -0.86040 D50 -0.85848 0.00004 0.00000 0.00019 0.00019 -0.85829 D51 1.22074 0.00004 0.00000 0.00017 0.00017 1.22090 D52 -2.94067 0.00004 0.00000 0.00017 0.00017 -2.94050 D53 1.24079 -0.00005 0.00000 -0.00022 -0.00022 1.24057 D54 -1.89835 -0.00006 0.00000 -0.00029 -0.00029 -1.89864 D55 -2.95362 -0.00005 0.00000 -0.00024 -0.00024 -2.95386 D56 0.19043 -0.00007 0.00000 -0.00030 -0.00030 0.19012 D57 -0.88283 -0.00007 0.00000 -0.00031 -0.00031 -0.88314 D58 2.26122 -0.00008 0.00000 -0.00038 -0.00038 2.26084 D59 -3.13630 -0.00001 0.00000 -0.00006 -0.00006 -3.13636 D60 0.00818 -0.00001 0.00000 -0.00006 -0.00006 0.00812 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13843 0.00001 0.00000 0.00006 0.00006 3.13849 D64 -0.00713 0.00002 0.00000 0.00008 0.00008 -0.00705 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13684 0.00000 0.00000 0.00001 0.00001 3.13686 D67 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D71 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D74 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D75 0.00199 0.00000 0.00000 0.00000 0.00000 0.00198 D76 -3.13872 0.00000 0.00000 -0.00001 -0.00001 -3.13873 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00125 0.00000 0.00000 0.00000 0.00000 0.00124 D79 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D80 -3.13933 0.00000 0.00000 -0.00001 -0.00001 -3.13934 D81 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D82 0.00138 0.00000 0.00000 -0.00001 -0.00001 0.00137 Item Value Threshold Converged? Maximum Force 0.011241 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029081 0.001800 NO RMS Displacement 0.008467 0.001200 NO Predicted change in Energy=-3.783849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364115 0.689727 0.310594 2 6 0 0.447059 -0.185280 0.952796 3 6 0 1.523758 0.089799 1.989596 4 1 0 2.431724 0.426870 1.460918 5 6 0 1.905070 -1.232546 2.698916 6 1 0 2.209157 -1.992604 1.967260 7 1 0 2.734206 -1.095177 3.399744 8 1 0 1.056879 -1.645018 3.259528 9 14 0 1.135734 1.444088 3.302694 10 6 0 -0.407010 0.964926 4.288587 11 1 0 -0.683192 1.749770 5.002488 12 1 0 -1.254645 0.815397 3.610151 13 1 0 -0.270930 0.034681 4.851884 14 6 0 0.889972 3.169745 2.549082 15 1 0 0.905181 3.922310 3.346703 16 1 0 1.683939 3.429086 1.838741 17 1 0 -0.067738 3.264970 2.026617 18 6 0 2.640025 1.558947 4.455458 19 6 0 3.849451 2.116648 3.996698 20 6 0 4.972207 2.207935 4.820074 21 6 0 4.912489 1.742745 6.135354 22 6 0 3.726097 1.188378 6.616636 23 6 0 2.607904 1.098800 5.784252 24 1 0 1.694077 0.664641 6.183266 25 1 0 3.669968 0.826118 7.640320 26 1 0 5.784639 1.813648 6.780398 27 1 0 5.892168 2.643366 4.437467 28 1 0 3.921260 2.491583 2.976966 29 6 0 -1.383572 0.302992 -0.725877 30 1 0 -2.390205 0.642584 -0.445654 31 1 0 -1.160114 0.761458 -1.699317 32 1 0 -1.420536 -0.782956 -0.866181 33 1 0 -0.281571 1.757055 0.512329 34 1 0 0.324538 -1.244058 0.702923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596733 1.519836 0.000000 4 H 3.034642 2.138179 1.103412 0.000000 5 C 3.814239 2.504296 1.548267 2.136273 0.000000 6 H 4.069542 2.720394 2.192413 2.481889 1.097942 7 H 4.725285 3.470807 2.204058 2.483378 1.094301 8 H 4.020755 2.797093 2.200067 3.068863 1.097200 9 Si 3.430928 2.941281 1.925848 2.471125 2.849701 10 C 3.987731 3.630414 3.127151 4.042725 3.563938 11 H 4.820723 4.628379 4.087010 4.898518 4.571625 12 H 3.419928 3.310390 3.297304 4.284795 3.874044 13 H 4.589235 3.970740 3.378851 4.353941 3.313022 14 C 3.568480 3.741723 3.193865 3.329334 4.520292 15 H 4.612880 4.776292 4.112483 4.254952 5.290742 16 H 3.746177 3.921532 3.346529 3.116927 4.745484 17 H 3.108770 3.649977 3.551893 3.823890 4.956976 18 C 5.192330 4.485540 3.079760 3.208154 3.379058 19 C 5.777335 5.112776 3.680410 3.360874 4.084354 20 C 7.149594 6.415628 4.938614 4.572764 5.073810 21 C 7.929642 7.107479 5.603842 5.453079 5.450324 22 C 7.532904 6.687159 5.240865 5.369983 4.952326 23 C 6.241889 5.446199 4.073435 4.378784 3.930451 24 H 6.222946 5.443825 4.236310 4.785523 3.972975 25 H 8.367634 7.492198 6.089258 6.314875 5.636526 26 H 8.996040 8.151467 6.639168 6.439104 6.402253 27 H 7.745247 7.056442 5.621012 5.074186 5.825993 28 H 5.359166 4.830417 3.534329 2.963133 4.243991 29 C 1.504370 2.531317 3.983944 4.399307 4.990216 30 H 2.163140 3.269724 4.642749 5.189658 5.643919 31 H 2.162985 3.242380 4.611114 4.795867 5.719778 32 H 2.160931 2.674660 4.193570 4.660362 4.896091 33 H 1.089357 2.120750 2.867277 3.167205 4.301195 34 H 2.089902 1.094742 2.207449 2.794063 2.546017 6 7 8 9 10 6 H 0.000000 7 H 1.770046 0.000000 8 H 1.765933 1.770709 0.000000 9 Si 3.840114 3.002066 3.090414 0.000000 10 C 4.580379 3.860220 3.164450 1.892522 0.000000 11 H 5.619934 4.726639 4.194084 2.508233 1.096317 12 H 4.752040 4.427809 3.394071 2.490722 1.095956 13 H 4.310658 3.523653 2.668344 2.522919 1.095982 14 C 5.359908 4.723810 4.869757 1.899005 3.093423 15 H 6.212039 5.340723 5.570077 2.489312 3.369735 16 H 5.448587 4.899872 5.306447 2.526639 4.055355 17 H 5.729735 5.361646 5.185829 2.528305 3.243735 18 C 4.357785 2.857932 3.768553 1.898671 3.108880 19 C 4.867765 3.451948 4.742574 2.880666 4.419177 20 C 5.780789 4.235155 5.710547 4.195764 5.546488 21 C 6.215613 4.503586 5.883285 4.730438 5.684420 22 C 5.834077 4.067783 5.140333 4.213974 4.748928 23 C 4.928003 3.242740 4.038372 2.905967 3.368182 24 H 5.010087 3.453523 3.780051 3.035949 2.845092 25 H 6.500982 4.748632 5.667987 5.061544 5.279690 26 H 7.101966 5.403261 6.834516 5.817502 6.727999 27 H 6.415505 5.002629 6.569459 5.034843 6.520657 28 H 4.904970 3.801668 5.039443 2.993743 4.773358 29 C 5.042861 5.994307 5.063003 4.886552 5.151377 30 H 5.824131 6.638259 5.553728 5.208144 5.142956 31 H 5.690398 6.679315 5.941072 5.545901 6.038506 32 H 4.760914 5.963009 4.888989 5.373431 5.536602 33 H 4.730803 5.056412 4.573036 3.145288 3.860483 34 H 2.389698 3.619600 2.689484 3.826614 4.274548 11 12 13 14 15 11 H 0.000000 12 H 1.771501 0.000000 13 H 1.770360 1.766101 0.000000 14 C 3.241970 3.356814 4.059460 0.000000 15 H 3.159823 3.793042 4.331567 1.096716 0.000000 16 H 4.293333 4.313299 4.941916 1.096462 1.767395 17 H 3.395648 3.149085 4.296299 1.095101 1.766718 18 C 3.373341 4.054117 3.309713 3.048217 3.134407 19 C 4.657367 5.281521 4.695047 3.458774 3.514490 20 C 5.676859 6.494364 5.675785 4.769395 4.653022 21 C 5.709211 6.728311 5.606480 5.574794 5.346551 22 C 4.728897 5.829739 4.519025 5.339889 5.111205 23 C 3.444740 4.441433 3.207701 4.207901 4.100382 24 H 2.867604 3.916454 2.455744 4.486583 4.390998 25 H 5.173132 6.363504 4.892078 6.256330 5.972069 26 H 6.708047 7.784504 6.599531 6.610659 6.328178 27 H 6.659814 7.423130 6.705278 5.372620 5.262652 28 H 5.084683 5.477272 5.208276 3.135554 3.358634 29 C 5.949611 4.368102 5.693978 4.910461 5.909633 30 H 5.815669 4.215319 5.738012 5.110239 5.999845 31 H 6.791053 5.310583 6.651097 5.296375 6.302281 32 H 6.434256 4.756027 5.889515 5.711945 6.730296 33 H 4.508090 3.380842 4.668878 2.741636 3.759040 34 H 5.335240 3.897069 4.382195 4.817642 5.832502 16 17 18 19 20 16 H 0.000000 17 H 1.769352 0.000000 18 C 3.355403 4.017681 0.000000 19 C 3.326967 4.532574 1.408617 0.000000 20 C 4.603506 5.858479 2.448102 1.395301 0.000000 21 C 5.632776 6.633367 2.831947 2.417376 1.396399 22 C 5.658574 6.306639 2.446950 2.782261 2.412452 23 C 4.674506 5.096193 1.406578 2.402666 2.783837 24 H 5.149482 5.209937 2.163314 3.396328 3.871200 25 H 6.661687 7.171618 3.426539 3.869582 3.399858 26 H 6.621583 7.678222 3.919033 3.403785 2.158328 27 H 5.007986 6.459030 3.428224 2.155088 1.087344 28 H 2.679566 4.172936 2.167327 1.088846 2.140559 29 C 5.075368 4.252171 6.679296 7.278502 8.647677 30 H 5.438907 4.287527 7.082643 7.800042 9.186040 31 H 5.265238 4.619896 7.277246 7.705638 9.066428 32 H 5.890303 5.155972 7.091721 7.734860 9.063448 33 H 2.901429 2.147696 4.911541 5.416223 6.808976 34 H 4.997633 4.715653 5.224924 5.879482 7.104084 21 22 23 24 25 21 C 0.000000 22 C 1.395164 0.000000 23 C 2.418481 1.396868 0.000000 24 H 3.394523 2.142712 1.087560 0.000000 25 H 2.156151 1.087342 2.155764 2.460330 0.000000 26 H 1.087085 2.157632 3.405137 4.290628 2.487271 27 H 2.157246 3.399652 3.871163 4.958542 4.301027 28 H 3.393922 3.870869 3.397882 4.310269 4.958204 29 C 9.422832 8.989167 7.677694 7.572250 9.788012 30 H 9.891884 9.358578 8.000060 7.786169 10.106550 31 H 9.960999 9.654656 8.385438 8.383967 10.514879 32 H 9.772813 9.293360 7.999850 7.841623 10.043052 33 H 7.654860 7.324436 6.047772 6.103776 8.203021 34 H 7.712431 7.242882 6.043397 5.962628 7.975274 26 27 28 29 30 26 H 0.000000 27 H 2.487835 0.000000 28 H 4.289274 2.457759 0.000000 29 C 10.488542 9.223549 6.829511 0.000000 30 H 10.973391 9.820677 7.414021 1.098708 0.000000 31 H 11.011007 9.536057 7.119081 1.098959 1.760377 32 H 10.822526 9.661470 7.350317 1.095598 1.774618 33 H 8.723005 7.369350 4.927246 2.204963 2.570236 34 H 8.723415 7.749670 5.662392 2.711545 3.499783 31 32 33 34 31 H 0.000000 32 H 1.774022 0.000000 33 H 2.579618 3.106314 0.000000 34 H 3.463676 2.391649 3.067634 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2635435 0.3020150 0.2979952 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5425748250 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000262 0.000735 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936958655 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011290965 -0.011125513 0.007125965 2 6 -0.012006924 0.011413042 -0.006436271 3 6 0.000542940 -0.001355507 -0.001246754 4 1 -0.000468973 0.001447190 0.000057086 5 6 -0.000107021 -0.000060533 -0.000105390 6 1 0.000000804 -0.000022891 -0.000010394 7 1 -0.000001887 0.000052141 -0.000053709 8 1 0.000021775 0.000022542 -0.000000887 9 14 -0.000165092 0.000107462 -0.000030922 10 6 -0.000031060 -0.000039113 -0.000063553 11 1 0.000081661 -0.000053519 0.000091926 12 1 0.000008888 0.000110059 -0.000002065 13 1 -0.000040190 -0.000072688 -0.000084835 14 6 -0.000000335 -0.000039650 -0.000041697 15 1 0.000055662 -0.000006591 -0.000002543 16 1 -0.000027472 -0.000018445 -0.000040388 17 1 -0.000029733 -0.000020834 0.000037947 18 6 -0.000023156 -0.000015738 0.000025307 19 6 0.000025584 -0.000060845 -0.000024145 20 6 -0.000000347 0.000010074 0.000000917 21 6 0.000003865 0.000001086 0.000002598 22 6 -0.000004732 0.000002765 0.000007872 23 6 -0.000042134 0.000094844 0.000043884 24 1 0.000003209 -0.000015096 -0.000005674 25 1 -0.000001342 -0.000002770 0.000000161 26 1 -0.000002299 0.000002024 0.000002176 27 1 -0.000001987 0.000002066 0.000002525 28 1 0.000000737 -0.000003025 -0.000001731 29 6 0.000821976 -0.000566857 0.000728254 30 1 0.000025779 0.000005447 0.000125608 31 1 0.000080780 0.000069043 0.000015150 32 1 -0.000024148 0.000001051 -0.000075870 33 1 0.000465288 -0.000578712 0.000299994 34 1 -0.000451081 0.000717490 -0.000340544 ------------------------------------------------------------------- Cartesian Forces: Max 0.012006924 RMS 0.002479501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019351080 RMS 0.001477502 Search for a local minimum. Step number 114 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847064 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84018 R3 2.05859 -0.00048 0.00000 -0.00123 -0.00123 2.05735 R4 2.87207 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08515 0.00003 0.00000 0.00007 0.00007 2.08522 R7 2.92580 -0.00009 0.00000 -0.00023 -0.00023 2.92557 R8 3.63932 -0.00004 0.00000 -0.00011 -0.00011 3.63922 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06793 -0.00003 0.00000 -0.00008 -0.00008 2.06785 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57635 -0.00004 0.00000 -0.00009 -0.00009 3.57626 R13 3.58860 -0.00006 0.00000 -0.00015 -0.00015 3.58845 R14 3.58797 0.00000 0.00000 0.00001 0.00001 3.58797 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07106 -0.00002 0.00000 -0.00006 -0.00006 2.07100 R17 2.07111 0.00001 0.00000 0.00003 0.00003 2.07113 R18 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07247 R19 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 R20 2.06944 0.00001 0.00000 0.00001 0.00001 2.06945 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65805 0.00001 0.00000 0.00002 0.00002 2.65807 R23 2.63674 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05762 0.00000 0.00000 0.00001 0.00001 2.05763 R25 2.63881 0.00000 0.00000 0.00001 0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R33 2.07673 0.00003 0.00000 0.00008 0.00008 2.07681 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17270 -0.00082 0.00000 -0.00212 -0.00212 2.17057 A2 2.09390 -0.00025 0.00000 -0.00064 -0.00064 2.09325 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25304 -0.00047 0.00000 -0.00122 -0.00122 2.25182 A5 2.03685 -0.00051 0.00000 -0.00131 -0.00131 2.03555 A6 1.99329 0.00098 0.00000 0.00253 0.00253 1.99582 A7 1.88745 0.00007 0.00000 0.00016 0.00016 1.88761 A8 1.90967 0.00004 0.00000 -0.00025 -0.00025 1.90942 A9 2.03719 -0.00026 0.00000 -0.00034 -0.00034 2.03685 A10 1.85225 0.00039 0.00000 -0.00001 -0.00001 1.85225 A11 1.85215 -0.00039 0.00000 -0.00008 -0.00008 1.85208 A12 1.91543 0.00020 0.00000 0.00055 0.00055 1.91598 A13 1.93281 0.00003 0.00000 0.00008 0.00008 1.93289 A14 1.95282 -0.00009 0.00000 -0.00024 -0.00024 1.95258 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87951 0.00002 0.00000 0.00006 0.00006 1.87957 A17 1.86957 0.00000 0.00000 -0.00001 -0.00001 1.86957 A18 1.88146 0.00004 0.00000 0.00010 0.00010 1.88156 A19 1.91919 0.00002 0.00000 0.00004 0.00004 1.91923 A20 1.97634 -0.00006 0.00000 -0.00017 -0.00017 1.97617 A21 1.87222 0.00001 0.00000 0.00003 0.00003 1.87225 A22 1.90849 0.00003 0.00000 0.00008 0.00008 1.90856 A23 1.92291 -0.00002 0.00000 -0.00005 -0.00005 1.92286 A24 1.86346 0.00002 0.00000 0.00006 0.00006 1.86352 A25 1.94264 -0.00001 0.00000 -0.00002 -0.00002 1.94262 A26 1.92041 -0.00004 0.00000 -0.00011 -0.00011 1.92031 A27 1.96214 0.00001 0.00000 0.00003 0.00003 1.96217 A28 1.88172 0.00003 0.00000 0.00007 0.00007 1.88180 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87380 0.00001 0.00000 0.00003 0.00003 1.87383 A31 1.91044 0.00000 0.00000 -0.00001 -0.00001 1.91043 A32 1.95878 0.00001 0.00000 0.00002 0.00002 1.95880 A33 1.96225 -0.00005 0.00000 -0.00012 -0.00012 1.96212 A34 1.87425 0.00000 0.00000 0.00000 0.00000 1.87426 A35 1.87490 0.00003 0.00000 0.00007 0.00007 1.87498 A36 1.87928 0.00001 0.00000 0.00004 0.00004 1.87932 A37 2.10188 0.00000 0.00000 -0.00001 -0.00001 2.10187 A38 2.13611 0.00000 0.00000 0.00000 0.00000 2.13612 A39 2.04519 0.00000 0.00000 0.00001 0.00001 2.04520 A40 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09245 A52 2.12196 0.00000 0.00000 -0.00001 -0.00001 2.12195 A53 2.09022 0.00000 0.00000 0.00000 0.00000 2.09023 A54 2.07099 0.00000 0.00000 0.00001 0.00001 2.07100 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85831 A59 1.88400 0.00002 0.00000 0.00005 0.00005 1.88406 A60 1.88277 0.00001 0.00000 0.00003 0.00003 1.88279 D1 3.11891 -0.00027 0.00000 0.00004 0.00004 3.11895 D2 -0.02268 0.00029 0.00000 0.00000 0.00000 -0.02267 D3 0.00930 -0.00028 0.00000 0.00002 0.00001 0.00932 D4 -3.13228 0.00028 0.00000 -0.00002 -0.00002 -3.13230 D5 2.15034 0.00000 0.00000 -0.00001 -0.00001 2.15033 D6 -2.06015 -0.00005 0.00000 -0.00013 -0.00013 -2.06029 D7 0.04414 -0.00002 0.00000 -0.00006 -0.00006 0.04408 D8 -1.02196 -0.00001 0.00000 -0.00004 -0.00004 -1.02200 D9 1.05074 -0.00006 0.00000 -0.00016 -0.00016 1.05057 D10 -3.12816 -0.00003 0.00000 -0.00009 -0.00009 -3.12825 D11 -1.39626 0.00112 0.00000 0.00000 0.00000 -1.39626 D12 2.87672 0.00060 0.00000 0.00005 0.00005 2.87677 D13 0.68902 0.00050 0.00000 -0.00020 -0.00020 0.68882 D14 1.74532 0.00057 0.00000 0.00004 0.00004 1.74536 D15 -0.26488 0.00005 0.00000 0.00009 0.00009 -0.26479 D16 -2.45258 -0.00005 0.00000 -0.00017 -0.00017 -2.45275 D17 0.96612 0.00015 0.00000 0.00009 0.00009 0.96622 D18 3.06315 0.00014 0.00000 0.00006 0.00006 3.06321 D19 -1.11265 0.00013 0.00000 0.00004 0.00004 -1.11261 D20 -1.06651 -0.00016 0.00000 0.00004 0.00004 -1.06647 D21 1.03051 -0.00017 0.00000 0.00001 0.00001 1.03052 D22 3.13791 -0.00018 0.00000 -0.00002 -0.00002 3.13788 D23 -3.06072 0.00000 0.00000 -0.00013 -0.00013 -3.06085 D24 -0.96370 -0.00001 0.00000 -0.00016 -0.00016 -0.96386 D25 1.14370 -0.00002 0.00000 -0.00019 -0.00019 1.14350 D26 1.04487 0.00011 0.00000 -0.00009 -0.00009 1.04478 D27 -1.09583 0.00010 0.00000 -0.00010 -0.00010 -1.09593 D28 3.13600 0.00010 0.00000 -0.00010 -0.00010 3.13590 D29 -3.13421 -0.00026 0.00000 -0.00016 -0.00016 -3.13436 D30 1.00829 -0.00027 0.00000 -0.00017 -0.00017 1.00812 D31 -1.04307 -0.00027 0.00000 -0.00017 -0.00017 -1.04324 D32 -1.13993 0.00008 0.00000 0.00006 0.00006 -1.13987 D33 3.00256 0.00008 0.00000 0.00005 0.00005 3.00261 D34 0.95120 0.00008 0.00000 0.00004 0.00004 0.95125 D35 -3.08214 -0.00006 0.00000 -0.00014 -0.00014 -3.08229 D36 -0.99729 -0.00005 0.00000 -0.00013 -0.00013 -0.99742 D37 1.09021 -0.00006 0.00000 -0.00014 -0.00014 1.09007 D38 -0.90191 -0.00011 0.00000 -0.00027 -0.00027 -0.90219 D39 1.18294 -0.00010 0.00000 -0.00026 -0.00026 1.18267 D40 -3.01275 -0.00011 0.00000 -0.00027 -0.00027 -3.01302 D41 1.14101 -0.00007 0.00000 -0.00018 -0.00018 1.14083 D42 -3.05732 -0.00007 0.00000 -0.00017 -0.00017 -3.05750 D43 -0.96982 -0.00007 0.00000 -0.00018 -0.00018 -0.97000 D44 -2.91476 0.00003 0.00000 0.00008 0.00008 -2.91467 D45 -0.83556 0.00004 0.00000 0.00010 0.00010 -0.83546 D46 1.28622 0.00003 0.00000 0.00007 0.00007 1.28629 D47 1.22181 0.00003 0.00000 0.00009 0.00009 1.22190 D48 -2.98218 0.00004 0.00000 0.00010 0.00010 -2.98208 D49 -0.86040 0.00003 0.00000 0.00008 0.00008 -0.86032 D50 -0.85829 0.00003 0.00000 0.00007 0.00007 -0.85822 D51 1.22090 0.00003 0.00000 0.00009 0.00009 1.22099 D52 -2.94050 0.00002 0.00000 0.00006 0.00006 -2.94044 D53 1.24057 -0.00008 0.00000 -0.00021 -0.00021 1.24036 D54 -1.89864 -0.00010 0.00000 -0.00025 -0.00025 -1.89889 D55 -2.95386 -0.00007 0.00000 -0.00017 -0.00017 -2.95403 D56 0.19012 -0.00008 0.00000 -0.00021 -0.00021 0.18991 D57 -0.88314 -0.00003 0.00000 -0.00007 -0.00007 -0.88321 D58 2.26084 -0.00004 0.00000 -0.00011 -0.00011 2.26073 D59 -3.13636 -0.00001 0.00000 -0.00004 -0.00004 -3.13640 D60 0.00812 -0.00001 0.00000 -0.00003 -0.00003 0.00808 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13849 0.00001 0.00000 0.00004 0.00004 3.13853 D64 -0.00705 0.00002 0.00000 0.00004 0.00004 -0.00701 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13686 0.00000 0.00000 0.00001 0.00001 3.13686 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D71 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13931 0.00000 0.00000 0.00000 0.00000 3.13932 D74 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D75 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D76 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D79 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D80 -3.13934 0.00000 0.00000 -0.00001 -0.00001 -3.13935 D81 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D82 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 Item Value Threshold Converged? Maximum Force 0.019351 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.029139 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-1.383064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351449 0.681794 0.323314 2 6 0 0.443101 -0.178777 0.950345 3 6 0 1.519637 0.093836 1.985736 4 1 0 2.427550 0.431136 1.457036 5 6 0 1.900390 -1.229888 2.692518 6 1 0 2.203506 -1.988999 1.959434 7 1 0 2.730047 -1.094065 3.392966 8 1 0 1.052290 -1.642672 3.252979 9 14 0 1.132969 1.446751 3.300566 10 6 0 -0.409652 0.967446 4.286490 11 1 0 -0.684938 1.751581 5.001523 12 1 0 -1.257596 0.819430 3.608157 13 1 0 -0.274032 0.036365 4.848543 14 6 0 0.888077 3.173278 2.548862 15 1 0 0.904132 3.925001 3.347246 16 1 0 1.681909 3.432828 1.838435 17 1 0 -0.069817 3.269562 2.026914 18 6 0 2.637733 1.559317 4.452945 19 6 0 3.847426 2.116592 3.994334 20 6 0 4.970519 2.206249 4.817433 21 6 0 4.910889 1.739805 6.132280 22 6 0 3.724242 1.185822 6.613412 23 6 0 2.605705 1.097876 5.781307 24 1 0 1.691692 0.663984 6.180186 25 1 0 3.668188 0.822593 7.636756 26 1 0 5.783302 1.809438 6.777107 27 1 0 5.890673 2.641385 4.434954 28 1 0 3.919175 2.492481 2.974947 29 6 0 -1.370600 0.296274 -0.711865 30 1 0 -2.376892 0.635844 -0.430327 31 1 0 -1.147494 0.755821 -1.684922 32 1 0 -1.407953 -0.789517 -0.853382 33 1 0 -0.266640 1.747765 0.527749 34 1 0 0.317787 -1.235707 0.697433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571051 1.518315 0.000000 4 H 3.011809 2.137000 1.103449 0.000000 5 C 3.786613 2.502737 1.548147 2.136192 0.000000 6 H 4.042007 2.719226 2.192389 2.481865 1.097972 7 H 4.698091 3.469045 2.203746 2.483056 1.094260 8 H 3.994568 2.795752 2.199950 3.068784 1.097170 9 Si 3.413603 2.939693 1.925791 2.471035 2.850097 10 C 3.973884 3.629170 3.127110 4.042666 3.564451 11 H 4.810541 4.627180 4.086960 4.898423 4.572153 12 H 3.410314 3.309494 3.297235 4.284670 3.874400 13 H 4.571682 3.969448 3.378789 4.353930 3.313601 14 C 3.563282 3.740258 3.193578 3.328874 4.520319 15 H 4.608584 4.774796 4.112224 4.254503 5.290943 16 H 3.741434 3.920082 3.346177 3.116344 4.745326 17 H 3.110966 3.648716 3.551520 3.823384 4.956793 18 C 5.172921 4.483926 3.079756 3.208183 3.379710 19 C 5.758957 5.111166 3.680301 3.360758 4.084679 20 C 7.130528 6.414066 4.938562 4.572745 5.074249 21 C 7.909216 7.105952 5.603895 5.453210 5.451069 22 C 7.512033 6.685682 5.241003 5.370212 4.953332 23 C 6.221541 5.444713 4.073574 4.378996 3.931485 24 H 6.203040 5.442469 4.236519 4.785797 3.974184 25 H 8.346481 7.490796 6.089449 6.315169 5.637666 26 H 8.975423 8.149964 6.639230 6.439251 6.402998 27 H 7.727204 7.054917 5.620911 5.074093 5.826251 28 H 5.343030 4.828843 3.534094 2.962793 4.243971 29 C 1.502960 2.505619 3.958724 4.375873 4.961690 30 H 2.161598 3.243797 4.616716 5.165918 5.615003 31 H 2.161522 3.216845 4.585361 4.770561 5.691627 32 H 2.159994 2.655718 4.172731 4.641025 4.869545 33 H 1.088705 2.096159 2.837603 3.139386 4.271845 34 H 2.065103 1.093969 2.207227 2.794004 2.546573 6 7 8 9 10 6 H 0.000000 7 H 1.770076 0.000000 8 H 1.765928 1.770716 0.000000 9 Si 3.840451 3.002489 3.090843 0.000000 10 C 4.580868 3.860818 3.165144 1.892474 0.000000 11 H 5.620441 4.727290 4.194797 2.508179 1.096322 12 H 4.752346 4.428213 3.394654 2.490571 1.095926 13 H 4.311293 3.524353 2.669105 2.522910 1.095997 14 C 5.359746 4.723936 4.869920 1.898928 3.093403 15 H 6.212069 5.341075 5.570442 2.489231 3.369768 16 H 5.448203 4.899787 5.306417 2.526592 4.055331 17 H 5.729312 5.361583 5.185789 2.528146 3.243595 18 C 4.358520 2.858760 3.769123 1.898674 3.108790 19 C 4.868180 3.452318 4.742833 2.880673 4.419118 20 C 5.781404 4.235670 5.710888 4.195774 5.546420 21 C 6.216636 4.504524 5.883904 4.730451 5.684333 22 C 5.835379 4.069101 5.141228 4.213992 4.748825 23 C 4.929227 3.244108 4.039325 2.905984 3.368065 24 H 5.011490 3.455071 3.781275 3.035969 2.844964 25 H 6.502487 4.750099 5.669035 5.061566 5.279587 26 H 7.103031 5.404175 6.835132 5.817515 6.727912 27 H 6.415907 5.002887 6.569640 5.034852 6.520598 28 H 4.904942 3.801588 5.039427 2.993747 4.773323 29 C 5.013237 5.966405 5.034868 4.867346 5.133950 30 H 5.794894 6.609915 5.524280 5.186160 5.121362 31 H 5.660792 6.651492 5.913940 5.525666 6.020544 32 H 4.732159 5.936941 4.862394 5.358401 5.522844 33 H 4.702632 5.026490 4.545495 3.120582 3.841547 34 H 2.390822 3.620077 2.689969 3.825755 4.273684 11 12 13 14 15 11 H 0.000000 12 H 1.771528 0.000000 13 H 1.770371 1.766111 0.000000 14 C 3.242090 3.356578 4.059465 0.000000 15 H 3.159989 3.792850 4.331680 1.096706 0.000000 16 H 4.293447 4.313057 4.941905 1.096468 1.767395 17 H 3.395724 3.148697 4.296145 1.095108 1.766764 18 C 3.373136 4.053972 3.309722 3.048229 3.134391 19 C 4.657251 5.281383 4.695043 3.458861 3.514548 20 C 5.676690 6.494231 5.675798 4.769476 4.653071 21 C 5.708944 6.728187 5.606523 5.574832 5.346551 22 C 4.728545 5.829624 4.519094 5.339886 5.111161 23 C 3.444376 4.441307 3.207762 4.207878 4.100322 24 H 2.867139 3.916350 2.455860 4.486521 4.390904 25 H 5.172734 6.363409 4.892176 6.256310 5.972005 26 H 6.707770 7.784383 6.599579 6.610700 6.328180 27 H 6.659685 7.422996 6.705279 5.372729 5.262734 28 H 5.084663 5.477135 5.208249 3.135696 3.358751 29 C 5.935558 4.353051 5.673461 4.900113 5.900716 30 H 5.797635 4.194744 5.713831 5.096485 5.987799 31 H 6.775990 5.294606 6.630740 5.283234 6.290913 32 H 6.423383 4.745171 5.871951 5.705328 6.724411 33 H 4.493289 3.366410 4.647388 2.729534 3.749751 34 H 5.334279 3.895861 4.381796 4.815824 5.830799 16 17 18 19 20 16 H 0.000000 17 H 1.769385 0.000000 18 C 3.355489 4.017635 0.000000 19 C 3.327137 4.532645 1.408629 0.000000 20 C 4.603682 5.858551 2.448114 1.395303 0.000000 21 C 5.632917 6.633372 2.831957 2.417383 1.396406 22 C 5.658672 6.306570 2.446961 2.782279 2.412471 23 C 4.674574 5.096087 1.406591 2.402692 2.783863 24 H 5.149505 5.209762 2.163326 3.396352 3.871225 25 H 6.661769 7.171518 3.426551 3.869600 3.399876 26 H 6.621730 7.678236 3.919043 3.403791 2.158332 27 H 5.008192 6.459156 3.428237 2.155090 1.087344 28 H 2.679789 4.173089 2.167341 1.088848 2.140563 29 C 5.065552 4.246574 6.658624 7.258764 8.627337 30 H 5.426257 4.277511 7.060143 7.778970 9.164585 31 H 5.252231 4.610640 7.255822 7.684716 9.045134 32 H 5.883989 5.153915 7.074017 7.717826 9.045313 33 H 2.890360 2.145251 4.886519 5.392475 6.785237 34 H 4.995791 4.713300 5.224766 5.879270 7.104181 21 22 23 24 25 21 C 0.000000 22 C 1.395176 0.000000 23 C 2.418498 1.396875 0.000000 24 H 3.394542 2.142723 1.087560 0.000000 25 H 2.156162 1.087341 2.155770 2.460343 0.000000 26 H 1.087085 2.157642 3.405152 4.290647 2.487281 27 H 2.157252 3.399671 3.871189 4.958567 4.301044 28 H 3.393932 3.870890 3.397909 4.310295 4.958225 29 C 9.401235 8.967073 7.656034 7.550710 9.765545 30 H 9.869058 9.334912 7.976474 7.762284 10.082445 31 H 9.938857 9.632292 8.363496 8.362376 10.492327 32 H 9.753191 9.273317 7.980652 7.822503 10.022403 33 H 7.630049 7.299193 6.022674 6.079449 8.177824 34 H 7.712835 7.243380 6.043671 5.962971 7.975963 26 27 28 29 30 26 H 0.000000 27 H 2.487840 0.000000 28 H 4.289283 2.457763 0.000000 29 C 10.466742 9.204096 6.811580 0.000000 30 H 10.950489 9.800295 7.394826 1.098724 0.000000 31 H 10.988720 9.515462 7.099401 1.099000 1.760632 32 H 10.802458 9.644042 7.335251 1.095612 1.774675 33 H 8.698281 7.346926 4.905551 2.205039 2.570494 34 H 8.723944 7.749707 5.661841 2.680249 3.469271 31 32 33 34 31 H 0.000000 32 H 1.774083 0.000000 33 H 2.579877 3.106110 0.000000 34 H 3.433489 2.362687 3.044905 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2643390 0.3029686 0.2989503 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6335628715 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000302 -0.000736 Rot= 1.000000 0.000062 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937184177 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004962158 0.006705922 -0.005831014 2 6 0.004261615 -0.006547376 0.006504868 3 6 0.001590948 -0.001781500 -0.000358844 4 1 -0.000481459 0.001381076 0.000082475 5 6 0.000119975 0.000056644 0.000062385 6 1 -0.000018858 0.000008232 -0.000000259 7 1 0.000018299 -0.000032894 0.000011997 8 1 -0.000001189 -0.000001945 0.000015725 9 14 0.000052281 -0.000037613 0.000027155 10 6 -0.000021018 -0.000024318 -0.000045090 11 1 0.000061079 -0.000059507 0.000081960 12 1 -0.000050804 0.000111890 0.000018045 13 1 -0.000037346 -0.000064458 -0.000103757 14 6 -0.000024426 0.000005818 -0.000007862 15 1 0.000050268 0.000011912 -0.000005178 16 1 -0.000033487 -0.000024570 -0.000037960 17 1 -0.000021462 0.000036732 0.000049259 18 6 -0.000028296 0.000000791 0.000039238 19 6 0.000015897 -0.000060081 -0.000015482 20 6 -0.000005558 0.000005464 0.000005454 21 6 -0.000004886 -0.000001525 0.000000979 22 6 -0.000001197 0.000004543 -0.000000723 23 6 -0.000032119 0.000103977 0.000030816 24 1 0.000003123 -0.000015360 -0.000004859 25 1 -0.000000736 -0.000003042 0.000000372 26 1 -0.000002373 0.000001933 0.000002687 27 1 -0.000001463 0.000001811 0.000002686 28 1 0.000000758 -0.000004830 0.000000503 29 6 -0.000487202 0.000328940 -0.000411761 30 1 -0.000021572 -0.000049173 -0.000050307 31 1 -0.000073152 0.000004787 0.000003006 32 1 0.000054381 0.000004410 0.000003489 33 1 -0.000224263 0.000344047 -0.000219186 34 1 0.000306396 -0.000410740 0.000149182 ------------------------------------------------------------------- Cartesian Forces: Max 0.006705922 RMS 0.001455395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011239968 RMS 0.000865411 Search for a local minimum. Step number 115 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845959 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05735 0.00028 0.00000 0.00123 0.00123 2.05859 R4 2.86920 0.00065 0.00000 0.00287 0.00287 2.87207 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08522 -0.00002 0.00000 -0.00007 -0.00007 2.08515 R7 2.92557 0.00005 0.00000 0.00022 0.00022 2.92579 R8 3.63922 0.00002 0.00000 0.00011 0.00011 3.63933 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06785 0.00002 0.00000 0.00008 0.00008 2.06793 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57626 0.00002 0.00000 0.00009 0.00009 3.57635 R13 3.58845 0.00003 0.00000 0.00015 0.00015 3.58861 R14 3.58797 0.00000 0.00000 -0.00001 -0.00001 3.58796 R15 2.07175 0.00000 0.00000 -0.00001 -0.00001 2.07174 R16 2.07100 0.00001 0.00000 0.00005 0.00005 2.07105 R17 2.07113 -0.00001 0.00000 -0.00002 -0.00002 2.07111 R18 2.07247 0.00000 0.00000 0.00002 0.00002 2.07249 R19 2.07202 0.00000 0.00000 -0.00001 -0.00001 2.07201 R20 2.06945 0.00000 0.00000 -0.00001 -0.00001 2.06944 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65807 -0.00001 0.00000 -0.00003 -0.00003 2.65805 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05763 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63882 0.00000 0.00000 -0.00001 -0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 -0.00001 0.00000 -0.00003 -0.00003 2.07626 R33 2.07681 -0.00002 0.00000 -0.00008 -0.00008 2.07673 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17057 0.00048 0.00000 0.00213 0.00213 2.17270 A2 2.09325 0.00014 0.00000 0.00064 0.00064 2.09389 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25182 0.00027 0.00000 0.00122 0.00122 2.25303 A5 2.03555 0.00029 0.00000 0.00131 0.00131 2.03686 A6 1.99582 -0.00057 0.00000 -0.00253 -0.00253 1.99330 A7 1.88761 -0.00003 0.00000 -0.00018 -0.00018 1.88743 A8 1.90942 0.00020 0.00000 0.00027 0.00027 1.90969 A9 2.03685 -0.00005 0.00000 0.00031 0.00031 2.03717 A10 1.85225 0.00040 0.00000 0.00003 0.00003 1.85228 A11 1.85208 -0.00035 0.00000 0.00005 0.00005 1.85212 A12 1.91598 -0.00013 0.00000 -0.00051 -0.00051 1.91547 A13 1.93289 -0.00002 0.00000 -0.00008 -0.00008 1.93281 A14 1.95258 0.00005 0.00000 0.00024 0.00024 1.95282 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87957 -0.00001 0.00000 -0.00006 -0.00006 1.87951 A17 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A18 1.88156 -0.00002 0.00000 -0.00010 -0.00010 1.88146 A19 1.91923 0.00000 0.00000 -0.00001 -0.00001 1.91922 A20 1.97617 0.00003 0.00000 0.00012 0.00012 1.97629 A21 1.87225 0.00000 0.00000 -0.00002 -0.00002 1.87223 A22 1.90856 -0.00001 0.00000 -0.00004 -0.00004 1.90852 A23 1.92286 0.00001 0.00000 0.00002 0.00002 1.92289 A24 1.86352 -0.00001 0.00000 -0.00006 -0.00006 1.86346 A25 1.94262 0.00001 0.00000 0.00003 0.00003 1.94265 A26 1.92031 0.00003 0.00000 0.00012 0.00012 1.92043 A27 1.96217 -0.00001 0.00000 -0.00006 -0.00006 1.96211 A28 1.88180 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87383 -0.00001 0.00000 -0.00003 -0.00003 1.87380 A31 1.91043 0.00001 0.00000 0.00003 0.00003 1.91046 A32 1.95880 -0.00001 0.00000 -0.00005 -0.00005 1.95875 A33 1.96212 0.00003 0.00000 0.00013 0.00013 1.96225 A34 1.87426 0.00000 0.00000 -0.00001 -0.00001 1.87425 A35 1.87498 -0.00002 0.00000 -0.00007 -0.00007 1.87491 A36 1.87932 -0.00001 0.00000 -0.00004 -0.00004 1.87928 A37 2.10187 0.00000 0.00000 0.00002 0.00002 2.10189 A38 2.13612 0.00000 0.00000 -0.00002 -0.00002 2.13610 A39 2.04520 0.00000 0.00000 0.00000 0.00000 2.04519 A40 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09245 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 0.00001 0.00001 2.12196 A53 2.09023 0.00000 0.00000 -0.00001 -0.00001 2.09022 A54 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85831 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88406 -0.00001 0.00000 -0.00005 -0.00005 1.88400 A60 1.88279 -0.00001 0.00000 -0.00002 -0.00002 1.88277 D1 3.11895 -0.00030 0.00000 -0.00007 -0.00007 3.11888 D2 -0.02267 0.00030 0.00000 0.00007 0.00007 -0.02261 D3 0.00932 -0.00031 0.00000 -0.00009 -0.00009 0.00922 D4 -3.13230 0.00030 0.00000 0.00004 0.00004 -3.13226 D5 2.15033 -0.00005 0.00000 -0.00024 -0.00024 2.15009 D6 -2.06029 -0.00003 0.00000 -0.00011 -0.00011 -2.06040 D7 0.04408 -0.00004 0.00000 -0.00019 -0.00019 0.04389 D8 -1.02200 -0.00004 0.00000 -0.00016 -0.00016 -1.02216 D9 1.05057 -0.00001 0.00000 -0.00004 -0.00004 1.05054 D10 -3.12825 -0.00002 0.00000 -0.00011 -0.00011 -3.12836 D11 -1.39626 0.00112 0.00000 0.00000 0.00000 -1.39626 D12 2.87677 0.00056 0.00000 -0.00008 -0.00008 2.87669 D13 0.68882 0.00060 0.00000 0.00013 0.00013 0.68895 D14 1.74536 0.00052 0.00000 -0.00013 -0.00013 1.74522 D15 -0.26479 -0.00003 0.00000 -0.00022 -0.00022 -0.26501 D16 -2.45275 0.00001 0.00000 0.00000 0.00000 -2.45275 D17 0.96622 0.00008 0.00000 -0.00017 -0.00017 0.96605 D18 3.06321 0.00009 0.00000 -0.00013 -0.00013 3.06308 D19 -1.11261 0.00009 0.00000 -0.00011 -0.00011 -1.11272 D20 -1.06647 -0.00019 0.00000 -0.00011 -0.00011 -1.06658 D21 1.03052 -0.00018 0.00000 -0.00007 -0.00007 1.03045 D22 3.13788 -0.00018 0.00000 -0.00005 -0.00005 3.13783 D23 -3.06085 0.00007 0.00000 0.00006 0.00006 -3.06079 D24 -0.96386 0.00007 0.00000 0.00010 0.00010 -0.96376 D25 1.14350 0.00008 0.00000 0.00012 0.00012 1.14363 D26 1.04478 0.00011 0.00000 -0.00013 -0.00013 1.04465 D27 -1.09593 0.00011 0.00000 -0.00014 -0.00014 -1.09607 D28 3.13590 0.00011 0.00000 -0.00012 -0.00012 3.13578 D29 -3.13436 -0.00023 0.00000 -0.00012 -0.00012 -3.13448 D30 1.00812 -0.00023 0.00000 -0.00014 -0.00014 1.00798 D31 -1.04324 -0.00023 0.00000 -0.00012 -0.00012 -1.04336 D32 -1.13987 -0.00001 0.00000 -0.00031 -0.00031 -1.14018 D33 3.00261 -0.00001 0.00000 -0.00032 -0.00032 3.00228 D34 0.95125 -0.00001 0.00000 -0.00030 -0.00030 0.95095 D35 -3.08229 -0.00009 0.00000 -0.00040 -0.00040 -3.08268 D36 -0.99742 -0.00009 0.00000 -0.00039 -0.00039 -0.99782 D37 1.09007 -0.00009 0.00000 -0.00039 -0.00039 1.08968 D38 -0.90219 -0.00007 0.00000 -0.00029 -0.00029 -0.90248 D39 1.18267 -0.00006 0.00000 -0.00029 -0.00029 1.18239 D40 -3.01302 -0.00006 0.00000 -0.00028 -0.00028 -3.01330 D41 1.14083 -0.00008 0.00000 -0.00038 -0.00038 1.14045 D42 -3.05750 -0.00008 0.00000 -0.00037 -0.00037 -3.05787 D43 -0.97000 -0.00008 0.00000 -0.00037 -0.00037 -0.97037 D44 -2.91467 0.00004 0.00000 0.00019 0.00019 -2.91449 D45 -0.83546 0.00004 0.00000 0.00016 0.00016 -0.83530 D46 1.28629 0.00004 0.00000 0.00017 0.00017 1.28646 D47 1.22190 0.00004 0.00000 0.00016 0.00016 1.22205 D48 -2.98208 0.00003 0.00000 0.00013 0.00013 -2.98195 D49 -0.86032 0.00003 0.00000 0.00014 0.00014 -0.86018 D50 -0.85822 0.00004 0.00000 0.00019 0.00019 -0.85804 D51 1.22099 0.00004 0.00000 0.00016 0.00016 1.22115 D52 -2.94044 0.00004 0.00000 0.00017 0.00017 -2.94027 D53 1.24036 -0.00005 0.00000 -0.00022 -0.00022 1.24014 D54 -1.89889 -0.00006 0.00000 -0.00028 -0.00028 -1.89917 D55 -2.95403 -0.00005 0.00000 -0.00024 -0.00024 -2.95427 D56 0.18991 -0.00007 0.00000 -0.00030 -0.00030 0.18961 D57 -0.88321 -0.00007 0.00000 -0.00031 -0.00031 -0.88352 D58 2.26073 -0.00008 0.00000 -0.00037 -0.00037 2.26036 D59 -3.13640 -0.00001 0.00000 -0.00006 -0.00006 -3.13646 D60 0.00808 -0.00001 0.00000 -0.00006 -0.00006 0.00802 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13853 0.00001 0.00000 0.00006 0.00006 3.13859 D64 -0.00701 0.00002 0.00000 0.00007 0.00007 -0.00693 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13686 0.00000 0.00000 0.00001 0.00001 3.13688 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14133 0.00000 0.00000 0.00000 0.00000 3.14132 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D71 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D74 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00065 D75 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D76 -3.13873 0.00000 0.00000 -0.00001 -0.00001 -3.13874 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D79 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D80 -3.13935 0.00000 0.00000 -0.00001 -0.00001 -3.13936 D81 3.13906 0.00000 0.00000 0.00001 0.00001 3.13906 D82 0.00137 0.00000 0.00000 -0.00001 -0.00001 0.00136 Item Value Threshold Converged? Maximum Force 0.011240 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029077 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-3.777242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364355 0.689677 0.310756 2 6 0 0.447074 -0.185252 0.952743 3 6 0 1.523873 0.089923 1.989413 4 1 0 2.431688 0.427220 1.460619 5 6 0 1.905526 -1.232399 2.698581 6 1 0 2.209575 -1.992375 1.966823 7 1 0 2.734779 -1.094941 3.399250 8 1 0 1.057510 -1.645029 3.259344 9 14 0 1.135786 1.444095 3.302616 10 6 0 -0.406984 0.964874 4.288436 11 1 0 -0.682868 1.749424 5.002776 12 1 0 -1.254742 0.815922 3.610029 13 1 0 -0.271077 0.034302 4.851237 14 6 0 0.890096 3.169791 2.549063 15 1 0 0.905534 3.922363 3.346672 16 1 0 1.683984 3.429021 1.838590 17 1 0 -0.067684 3.265135 2.026746 18 6 0 2.640015 1.558874 4.455464 19 6 0 3.849622 2.116150 3.996665 20 6 0 4.972296 2.207461 4.820150 21 6 0 4.912307 1.742729 6.135581 22 6 0 3.725732 1.188788 6.616901 23 6 0 2.607623 1.099181 5.784408 24 1 0 1.693651 0.665344 6.183442 25 1 0 3.669396 0.826879 7.640698 26 1 0 5.784392 1.813655 6.780711 27 1 0 5.892404 2.642553 4.437511 28 1 0 3.921642 2.490724 2.976815 29 6 0 -1.383870 0.302877 -0.725634 30 1 0 -2.390575 0.642018 -0.445116 31 1 0 -1.160766 0.761716 -1.698979 32 1 0 -1.420466 -0.783043 -0.866253 33 1 0 -0.282027 1.756992 0.512653 34 1 0 0.324782 -1.244018 0.702702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596729 1.519836 0.000000 4 H 3.034622 2.138166 1.103413 0.000000 5 C 3.814242 2.504306 1.548262 2.136290 0.000000 6 H 4.069530 2.720379 2.192410 2.481938 1.097943 7 H 4.725282 3.470811 2.204050 2.483370 1.094300 8 H 4.020786 2.797140 2.200063 3.068875 1.097200 9 Si 3.430859 2.941258 1.925849 2.471102 2.849733 10 C 3.987416 3.630297 3.127180 4.042731 3.564175 11 H 4.820743 4.628446 4.087053 4.898526 4.571692 12 H 3.419638 3.310544 3.297601 4.284953 3.874745 13 H 4.588484 3.970165 3.378606 4.353805 3.313014 14 C 3.568562 3.741767 3.193817 3.329100 4.520258 15 H 4.612989 4.776357 4.112431 4.254687 5.290707 16 H 3.746195 3.921434 3.346335 3.116526 4.745261 17 H 3.108958 3.650155 3.551960 3.823758 4.957090 18 C 5.192335 4.485535 3.079772 3.208292 3.378952 19 C 5.777400 5.112655 3.680185 3.360736 4.083787 20 C 7.149696 6.415571 4.938487 4.572788 5.073339 21 C 7.929733 7.107547 5.603924 5.453375 5.450238 22 C 7.532953 6.687322 5.241119 5.370453 4.952628 23 C 6.241891 5.446350 4.073708 4.379227 3.930844 24 H 6.222894 5.444050 4.236721 4.786068 3.973735 25 H 8.367677 7.492430 6.089613 6.315458 5.637054 26 H 8.996151 8.151552 6.639262 6.439425 6.402174 27 H 7.745377 7.056324 5.620780 5.074065 5.825318 28 H 5.359236 4.830149 3.533851 2.962576 4.243087 29 C 1.504370 2.531319 3.983943 4.399279 4.990235 30 H 2.163141 3.269654 4.642698 5.189623 5.643824 31 H 2.162984 3.242457 4.611164 4.795903 5.719894 32 H 2.160931 2.674659 4.193570 4.660275 4.896139 33 H 1.089358 2.120750 2.867266 3.167204 4.301178 34 H 2.089906 1.094742 2.207451 2.794016 2.546059 6 7 8 9 10 6 H 0.000000 7 H 1.770049 0.000000 8 H 1.765931 1.770706 0.000000 9 Si 3.840142 3.002136 3.090418 0.000000 10 C 4.580566 3.860591 3.164706 1.892520 0.000000 11 H 5.619991 4.726735 4.194136 2.508241 1.096318 12 H 4.752699 4.428556 3.394962 2.490729 1.095954 13 H 4.310556 3.524008 2.668224 2.522897 1.095984 14 C 5.359849 4.723729 4.869807 1.899009 3.093460 15 H 6.211975 5.340622 5.570150 2.489331 3.369921 16 H 5.448323 4.899598 5.306316 2.526623 4.055356 17 H 5.729827 5.361701 5.186046 2.528314 3.243696 18 C 4.357750 2.857850 3.768291 1.898667 3.108848 19 C 4.867236 3.451215 4.741940 2.880671 4.419192 20 C 5.780374 4.234536 5.709933 4.195765 5.546475 21 C 6.215650 4.503499 5.882950 4.730432 5.684352 22 C 5.834531 4.068253 5.140341 4.213963 4.748813 23 C 4.928500 3.243350 4.038500 2.905953 3.368059 24 H 5.010940 3.454602 3.780587 3.035922 2.844896 25 H 6.501701 4.749398 5.668204 5.061531 5.279543 26 H 7.102020 5.403179 6.834173 5.817496 6.727927 27 H 6.414833 5.001744 6.568685 5.034848 6.520668 28 H 4.904022 3.800538 5.038603 2.993755 4.773423 29 C 5.042852 5.994317 5.063075 4.886496 5.151062 30 H 5.823989 6.638180 5.553639 5.208075 5.142507 31 H 5.690547 6.679401 5.941224 5.545786 6.038096 32 H 4.760882 5.963041 4.889165 5.373456 5.536530 33 H 4.730797 5.056390 4.573010 3.145154 3.860000 34 H 2.389662 3.619624 2.689632 3.826647 4.274596 11 12 13 14 15 11 H 0.000000 12 H 1.771499 0.000000 13 H 1.770362 1.766104 0.000000 14 C 3.242278 3.356588 4.059511 0.000000 15 H 3.160279 3.792905 4.331876 1.096715 0.000000 16 H 4.293612 4.313049 4.941905 1.096462 1.767394 17 H 3.395966 3.148736 4.296208 1.095102 1.766722 18 C 3.373041 4.054117 3.309896 3.048218 3.134314 19 C 4.657275 5.281535 4.695162 3.458974 3.514619 20 C 5.676621 6.494364 5.675962 4.769515 4.653018 21 C 5.708702 6.728289 5.606758 5.574747 5.346312 22 C 4.728156 5.829702 4.519390 5.339711 5.110807 23 C 3.443994 4.441398 3.208066 4.207705 4.100003 24 H 2.866538 3.916394 2.456245 4.486275 4.390508 25 H 5.172226 6.363454 4.892504 6.256077 5.971567 26 H 6.707505 7.784478 6.599824 6.610604 6.327916 27 H 6.659685 7.423139 6.705419 5.372830 5.262767 28 H 5.084836 5.477305 5.208297 3.135981 3.359061 29 C 5.949671 4.367822 5.693148 4.910576 5.909799 30 H 5.815680 4.214803 5.736981 5.110533 6.000221 31 H 6.790985 5.310117 6.650264 5.296293 6.302213 32 H 6.434511 4.756180 5.888874 5.712090 6.730516 33 H 4.507986 3.380167 4.668093 2.741686 3.759095 34 H 5.335418 3.897537 4.381723 4.817710 5.832610 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.355514 4.017665 0.000000 19 C 3.327297 4.532773 1.408617 0.000000 20 C 4.603792 5.858599 2.448100 1.395300 0.000000 21 C 5.632919 6.633292 2.831944 2.417376 1.396399 22 C 5.658589 6.306405 2.446948 2.782263 2.412453 23 C 4.674478 5.095944 1.406577 2.402668 2.783838 24 H 5.149343 5.209542 2.163309 3.396328 3.871201 25 H 6.661641 7.171284 3.426537 3.869584 3.399859 26 H 6.621730 7.678136 3.919030 3.403785 2.158328 27 H 5.008365 6.459261 3.428223 2.155088 1.087344 28 H 2.680125 4.173376 2.167329 1.088846 2.140560 29 C 5.075407 4.252401 6.679293 7.278565 8.647775 30 H 5.439185 4.287968 7.082594 7.800163 9.186158 31 H 5.265123 4.619845 7.277264 7.705767 9.066624 32 H 5.890269 5.156278 7.091738 7.734798 9.063426 33 H 2.901550 2.147771 4.911552 5.416443 6.809212 34 H 4.997495 4.715886 5.224914 5.879235 7.103905 21 22 23 24 25 21 C 0.000000 22 C 1.395164 0.000000 23 C 2.418481 1.396869 0.000000 24 H 3.394525 2.142716 1.087560 0.000000 25 H 2.156151 1.087342 2.155765 2.460337 0.000000 26 H 1.087085 2.157632 3.405137 4.290631 2.487270 27 H 2.157246 3.399653 3.871164 4.958543 4.301027 28 H 3.393923 3.870871 3.397884 4.310268 4.958206 29 C 9.422913 8.989198 7.677679 7.572176 9.788033 30 H 9.891877 9.358432 7.999872 7.785834 10.106325 31 H 9.961172 9.654746 8.385447 8.383886 10.514955 32 H 9.772881 9.293495 7.999972 7.841794 10.043244 33 H 7.654974 7.324400 6.047660 6.103511 8.202919 34 H 7.712471 7.243117 6.043647 5.963050 7.975640 26 27 28 29 30 26 H 0.000000 27 H 2.487835 0.000000 28 H 4.289275 2.457761 0.000000 29 C 10.488644 9.223682 6.829587 0.000000 30 H 10.973395 9.820892 7.414270 1.098709 0.000000 31 H 11.011219 9.536313 7.119227 1.098958 1.760378 32 H 10.822609 9.661401 7.350158 1.095598 1.774617 33 H 8.723142 7.369690 4.927605 2.204963 2.570304 34 H 8.723468 7.749364 5.661915 2.711553 3.499683 31 32 33 34 31 H 0.000000 32 H 1.774023 0.000000 33 H 2.579549 3.106316 0.000000 34 H 3.463798 2.391654 3.067636 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636194 0.3020116 0.2979947 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5438420865 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000263 0.000735 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936959429 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011291684 -0.011124962 0.007126261 2 6 -0.012004429 0.011412127 -0.006439688 3 6 0.000539487 -0.001351230 -0.001245488 4 1 -0.000467994 0.001443952 0.000057410 5 6 -0.000107237 -0.000060777 -0.000105639 6 1 0.000001008 -0.000022813 -0.000010420 7 1 -0.000001961 0.000052186 -0.000053626 8 1 0.000021758 0.000022450 -0.000001039 9 14 -0.000164582 0.000106150 -0.000030916 10 6 -0.000030774 -0.000038948 -0.000063004 11 1 0.000081083 -0.000053209 0.000091232 12 1 0.000009174 0.000109114 -0.000002045 13 1 -0.000039906 -0.000072175 -0.000084138 14 6 -0.000000466 -0.000039653 -0.000041632 15 1 0.000054905 -0.000006685 -0.000002437 16 1 -0.000027145 -0.000018136 -0.000039831 17 1 -0.000029453 -0.000021012 0.000037456 18 6 -0.000023670 -0.000013309 0.000025727 19 6 0.000025659 -0.000061132 -0.000024232 20 6 -0.000000270 0.000009879 0.000000833 21 6 0.000003854 0.000001164 0.000002610 22 6 -0.000004671 0.000002557 0.000007794 23 6 -0.000041485 0.000093016 0.000043217 24 1 0.000003063 -0.000014631 -0.000005507 25 1 -0.000001332 -0.000002758 0.000000159 26 1 -0.000002261 0.000001944 0.000002131 27 1 -0.000002028 0.000002186 0.000002547 28 1 0.000000577 -0.000002578 -0.000001594 29 6 0.000822434 -0.000566771 0.000727850 30 1 0.000025834 0.000005869 0.000125319 31 1 0.000081083 0.000068635 0.000015066 32 1 -0.000024548 0.000001017 -0.000075459 33 1 0.000465109 -0.000578756 0.000300178 34 1 -0.000452502 0.000717288 -0.000339094 ------------------------------------------------------------------- Cartesian Forces: Max 0.012004429 RMS 0.002479385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019351686 RMS 0.001477517 Search for a local minimum. Step number 116 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847077 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84018 R3 2.05859 -0.00048 0.00000 -0.00123 -0.00123 2.05736 R4 2.87207 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08515 0.00003 0.00000 0.00007 0.00007 2.08522 R7 2.92579 -0.00009 0.00000 -0.00023 -0.00023 2.92556 R8 3.63933 -0.00004 0.00000 -0.00011 -0.00011 3.63922 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06793 -0.00003 0.00000 -0.00008 -0.00008 2.06785 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57635 -0.00004 0.00000 -0.00009 -0.00009 3.57625 R13 3.58861 -0.00006 0.00000 -0.00015 -0.00015 3.58846 R14 3.58796 0.00000 0.00000 0.00001 0.00001 3.58797 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07105 -0.00002 0.00000 -0.00006 -0.00006 2.07100 R17 2.07111 0.00001 0.00000 0.00003 0.00003 2.07114 R18 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07247 R19 2.07201 0.00000 0.00000 0.00001 0.00001 2.07203 R20 2.06944 0.00001 0.00000 0.00001 0.00001 2.06946 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66192 R22 2.65805 0.00001 0.00000 0.00002 0.00002 2.65807 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05762 0.00000 0.00000 0.00001 0.00001 2.05763 R25 2.63881 0.00000 0.00000 0.00001 0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R33 2.07673 0.00003 0.00000 0.00008 0.00008 2.07681 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17270 -0.00082 0.00000 -0.00212 -0.00212 2.17057 A2 2.09389 -0.00025 0.00000 -0.00064 -0.00064 2.09325 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25303 -0.00047 0.00000 -0.00122 -0.00122 2.25181 A5 2.03686 -0.00051 0.00000 -0.00131 -0.00131 2.03555 A6 1.99330 0.00098 0.00000 0.00253 0.00253 1.99583 A7 1.88743 0.00007 0.00000 0.00016 0.00016 1.88759 A8 1.90969 0.00004 0.00000 -0.00025 -0.00025 1.90943 A9 2.03717 -0.00026 0.00000 -0.00034 -0.00034 2.03682 A10 1.85228 0.00039 0.00000 -0.00001 -0.00001 1.85227 A11 1.85212 -0.00039 0.00000 -0.00008 -0.00008 1.85205 A12 1.91547 0.00020 0.00000 0.00054 0.00054 1.91601 A13 1.93281 0.00003 0.00000 0.00008 0.00008 1.93289 A14 1.95282 -0.00009 0.00000 -0.00024 -0.00024 1.95257 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87951 0.00002 0.00000 0.00006 0.00006 1.87957 A17 1.86957 0.00000 0.00000 -0.00001 -0.00001 1.86957 A18 1.88146 0.00004 0.00000 0.00010 0.00010 1.88156 A19 1.91922 0.00002 0.00000 0.00004 0.00004 1.91926 A20 1.97629 -0.00006 0.00000 -0.00017 -0.00017 1.97612 A21 1.87223 0.00001 0.00000 0.00003 0.00003 1.87226 A22 1.90852 0.00003 0.00000 0.00008 0.00008 1.90860 A23 1.92289 -0.00002 0.00000 -0.00005 -0.00005 1.92284 A24 1.86346 0.00002 0.00000 0.00006 0.00006 1.86353 A25 1.94265 -0.00001 0.00000 -0.00002 -0.00002 1.94263 A26 1.92043 -0.00004 0.00000 -0.00011 -0.00011 1.92032 A27 1.96211 0.00001 0.00000 0.00003 0.00003 1.96214 A28 1.88172 0.00003 0.00000 0.00007 0.00007 1.88179 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87380 0.00001 0.00000 0.00003 0.00003 1.87384 A31 1.91046 0.00000 0.00000 -0.00001 -0.00001 1.91045 A32 1.95875 0.00001 0.00000 0.00002 0.00002 1.95877 A33 1.96225 -0.00005 0.00000 -0.00012 -0.00012 1.96213 A34 1.87425 0.00000 0.00000 0.00000 0.00000 1.87426 A35 1.87491 0.00003 0.00000 0.00007 0.00007 1.87498 A36 1.87928 0.00001 0.00000 0.00004 0.00004 1.87932 A37 2.10189 0.00000 0.00000 -0.00001 -0.00001 2.10188 A38 2.13610 0.00000 0.00000 0.00000 0.00000 2.13611 A39 2.04519 0.00000 0.00000 0.00001 0.00001 2.04520 A40 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09396 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12196 0.00000 0.00000 -0.00001 -0.00001 2.12195 A53 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A54 2.07100 0.00000 0.00000 0.00001 0.00001 2.07101 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88400 0.00002 0.00000 0.00005 0.00005 1.88405 A60 1.88277 0.00001 0.00000 0.00003 0.00003 1.88280 D1 3.11888 -0.00027 0.00000 0.00004 0.00004 3.11892 D2 -0.02261 0.00029 0.00000 0.00000 0.00000 -0.02260 D3 0.00922 -0.00028 0.00000 0.00002 0.00002 0.00924 D4 -3.13226 0.00028 0.00000 -0.00002 -0.00002 -3.13228 D5 2.15009 0.00000 0.00000 -0.00001 -0.00001 2.15008 D6 -2.06040 -0.00005 0.00000 -0.00013 -0.00013 -2.06053 D7 0.04389 -0.00002 0.00000 -0.00006 -0.00006 0.04383 D8 -1.02216 -0.00001 0.00000 -0.00004 -0.00004 -1.02220 D9 1.05054 -0.00006 0.00000 -0.00016 -0.00016 1.05037 D10 -3.12836 -0.00003 0.00000 -0.00009 -0.00009 -3.12845 D11 -1.39626 0.00112 0.00000 0.00000 0.00000 -1.39626 D12 2.87669 0.00060 0.00000 0.00005 0.00005 2.87674 D13 0.68895 0.00050 0.00000 -0.00020 -0.00020 0.68875 D14 1.74522 0.00057 0.00000 0.00004 0.00004 1.74526 D15 -0.26501 0.00005 0.00000 0.00009 0.00009 -0.26492 D16 -2.45275 -0.00005 0.00000 -0.00017 -0.00017 -2.45292 D17 0.96605 0.00015 0.00000 0.00009 0.00009 0.96615 D18 3.06308 0.00014 0.00000 0.00006 0.00006 3.06314 D19 -1.11272 0.00013 0.00000 0.00004 0.00004 -1.11268 D20 -1.06658 -0.00015 0.00000 0.00004 0.00004 -1.06655 D21 1.03045 -0.00017 0.00000 0.00001 0.00001 1.03045 D22 3.13783 -0.00018 0.00000 -0.00002 -0.00002 3.13781 D23 -3.06079 0.00000 0.00000 -0.00013 -0.00013 -3.06092 D24 -0.96376 -0.00001 0.00000 -0.00016 -0.00016 -0.96392 D25 1.14363 -0.00002 0.00000 -0.00019 -0.00019 1.14344 D26 1.04465 0.00011 0.00000 -0.00009 -0.00009 1.04456 D27 -1.09607 0.00010 0.00000 -0.00010 -0.00010 -1.09617 D28 3.13578 0.00010 0.00000 -0.00010 -0.00010 3.13567 D29 -3.13448 -0.00026 0.00000 -0.00016 -0.00016 -3.13464 D30 1.00798 -0.00027 0.00000 -0.00017 -0.00017 1.00781 D31 -1.04336 -0.00027 0.00000 -0.00017 -0.00017 -1.04353 D32 -1.14018 0.00008 0.00000 0.00006 0.00006 -1.14012 D33 3.00228 0.00008 0.00000 0.00005 0.00005 3.00233 D34 0.95095 0.00008 0.00000 0.00004 0.00004 0.95099 D35 -3.08268 -0.00006 0.00000 -0.00014 -0.00014 -3.08283 D36 -0.99782 -0.00005 0.00000 -0.00013 -0.00013 -0.99795 D37 1.08968 -0.00006 0.00000 -0.00014 -0.00014 1.08954 D38 -0.90248 -0.00011 0.00000 -0.00027 -0.00027 -0.90275 D39 1.18239 -0.00010 0.00000 -0.00026 -0.00026 1.18212 D40 -3.01330 -0.00011 0.00000 -0.00027 -0.00027 -3.01357 D41 1.14045 -0.00007 0.00000 -0.00018 -0.00018 1.14027 D42 -3.05787 -0.00007 0.00000 -0.00017 -0.00017 -3.05804 D43 -0.97037 -0.00007 0.00000 -0.00018 -0.00018 -0.97055 D44 -2.91449 0.00003 0.00000 0.00008 0.00008 -2.91441 D45 -0.83530 0.00004 0.00000 0.00010 0.00010 -0.83520 D46 1.28646 0.00003 0.00000 0.00007 0.00007 1.28654 D47 1.22205 0.00003 0.00000 0.00009 0.00009 1.22214 D48 -2.98195 0.00004 0.00000 0.00010 0.00010 -2.98184 D49 -0.86018 0.00003 0.00000 0.00008 0.00008 -0.86010 D50 -0.85804 0.00003 0.00000 0.00007 0.00007 -0.85797 D51 1.22115 0.00003 0.00000 0.00008 0.00008 1.22124 D52 -2.94027 0.00002 0.00000 0.00006 0.00006 -2.94021 D53 1.24014 -0.00008 0.00000 -0.00021 -0.00021 1.23992 D54 -1.89917 -0.00010 0.00000 -0.00025 -0.00025 -1.89942 D55 -2.95427 -0.00007 0.00000 -0.00017 -0.00017 -2.95444 D56 0.18961 -0.00008 0.00000 -0.00021 -0.00021 0.18941 D57 -0.88352 -0.00003 0.00000 -0.00007 -0.00007 -0.88359 D58 2.26036 -0.00004 0.00000 -0.00010 -0.00010 2.26025 D59 -3.13646 -0.00001 0.00000 -0.00003 -0.00003 -3.13649 D60 0.00802 -0.00001 0.00000 -0.00003 -0.00003 0.00799 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13859 0.00001 0.00000 0.00004 0.00004 3.13862 D64 -0.00693 0.00002 0.00000 0.00004 0.00004 -0.00689 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13688 0.00000 0.00000 0.00001 0.00001 3.13688 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D71 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D74 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D75 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D76 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D79 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D80 -3.13936 0.00000 0.00000 -0.00001 -0.00001 -3.13937 D81 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D82 0.00136 0.00000 0.00000 0.00000 0.00000 0.00135 Item Value Threshold Converged? Maximum Force 0.019352 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029126 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.374952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351685 0.681745 0.323472 2 6 0 0.443114 -0.178749 0.950293 3 6 0 1.519750 0.093960 1.985555 4 1 0 2.427513 0.431485 1.456740 5 6 0 1.900842 -1.229741 2.692186 6 1 0 2.203921 -1.988770 1.959001 7 1 0 2.730617 -1.093829 3.392475 8 1 0 1.052917 -1.642682 3.252797 9 14 0 1.133020 1.446758 3.300489 10 6 0 -0.409626 0.967395 4.286340 11 1 0 -0.684616 1.751236 5.001811 12 1 0 -1.257694 0.819955 3.608038 13 1 0 -0.274180 0.035988 4.847900 14 6 0 0.888200 3.173325 2.548843 15 1 0 0.904482 3.925054 3.347216 16 1 0 1.681953 3.432764 1.838285 17 1 0 -0.069765 3.269727 2.027044 18 6 0 2.637722 1.559245 4.452952 19 6 0 3.847595 2.116096 3.994301 20 6 0 4.970607 2.205776 4.817508 21 6 0 4.910709 1.739787 6.132505 22 6 0 3.723880 1.186229 6.613676 23 6 0 2.605424 1.098256 5.781463 24 1 0 1.691268 0.664686 6.180363 25 1 0 3.667620 0.823350 7.637133 26 1 0 5.783057 1.809441 6.777417 27 1 0 5.890907 2.640573 4.434997 28 1 0 3.919554 2.491625 2.974795 29 6 0 -1.370893 0.296159 -0.711626 30 1 0 -2.377256 0.635280 -0.429795 31 1 0 -1.148140 0.756075 -1.684588 32 1 0 -1.407882 -0.789604 -0.853454 33 1 0 -0.267089 1.747702 0.528065 34 1 0 0.318027 -1.235667 0.697216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571047 1.518316 0.000000 4 H 3.011789 2.136987 1.103450 0.000000 5 C 3.786617 2.502748 1.548142 2.136208 0.000000 6 H 4.041996 2.719211 2.192387 2.481914 1.097972 7 H 4.698088 3.469048 2.203739 2.483048 1.094259 8 H 3.994599 2.795798 2.199946 3.068795 1.097169 9 Si 3.413536 2.939671 1.925792 2.471013 2.850128 10 C 3.973573 3.629053 3.127139 4.042673 3.564688 11 H 4.810563 4.627247 4.087003 4.898430 4.572218 12 H 3.410034 3.309647 3.297531 4.284827 3.875098 13 H 4.570936 3.968874 3.378545 4.353795 3.313592 14 C 3.563364 3.740302 3.193530 3.328643 4.520286 15 H 4.608692 4.774862 4.112172 4.254239 5.290909 16 H 3.741450 3.919984 3.345984 3.115945 4.745104 17 H 3.111156 3.648894 3.551587 3.823253 4.956906 18 C 5.172927 4.483921 3.079768 3.208320 3.379605 19 C 5.759019 5.111046 3.680075 3.360620 4.084113 20 C 7.130626 6.414008 4.938435 4.572767 5.073778 21 C 7.909306 7.106019 5.603976 5.453503 5.450981 22 C 7.512084 6.685843 5.241254 5.370680 4.953631 23 C 6.221547 5.444863 4.073845 4.379437 3.931874 24 H 6.202993 5.442692 4.236928 4.786341 3.974940 25 H 8.346527 7.491026 6.089802 6.315749 5.638190 26 H 8.975532 8.150047 6.639323 6.439569 6.402916 27 H 7.727329 7.054799 5.620678 5.073971 5.825576 28 H 5.343095 4.828576 3.533618 2.962239 4.243069 29 C 1.502960 2.505621 3.958723 4.375845 4.961710 30 H 2.161598 3.243729 4.616666 5.165884 5.614909 31 H 2.161520 3.216922 4.585410 4.770597 5.691741 32 H 2.159993 2.655717 4.172731 4.640938 4.869593 33 H 1.088706 2.096158 2.837593 3.139386 4.271828 34 H 2.065107 1.093969 2.207229 2.793958 2.546614 6 7 8 9 10 6 H 0.000000 7 H 1.770079 0.000000 8 H 1.765926 1.770713 0.000000 9 Si 3.840478 3.002559 3.090846 0.000000 10 C 4.581053 3.861187 3.165398 1.892472 0.000000 11 H 5.620497 4.727385 4.194848 2.508187 1.096323 12 H 4.753002 4.428957 3.395541 2.490578 1.095925 13 H 4.311191 3.524706 2.668983 2.522888 1.095998 14 C 5.359688 4.723856 4.869970 1.898932 3.093441 15 H 6.212005 5.340974 5.570515 2.489250 3.369953 16 H 5.447941 4.899515 5.306287 2.526576 4.055332 17 H 5.729404 5.361638 5.186005 2.528155 3.243557 18 C 4.358485 2.858678 3.768861 1.898671 3.108758 19 C 4.867652 3.451587 4.742200 2.880678 4.419133 20 C 5.780989 4.235052 5.710275 4.195775 5.546408 21 C 6.216669 4.504436 5.883568 4.730445 5.684266 22 C 5.835829 4.069566 5.141234 4.213981 4.748710 23 C 4.929721 3.244714 4.039451 2.905969 3.367944 24 H 5.012339 3.456145 3.781809 3.035943 2.844769 25 H 6.503201 4.750860 5.669249 5.061553 5.279441 26 H 7.103081 5.404091 6.834788 5.817509 6.727840 27 H 6.415235 5.002004 6.568867 5.034858 6.520609 28 H 4.903996 3.800462 5.038590 2.993759 4.773388 29 C 5.013227 5.966414 5.034940 4.867291 5.133640 30 H 5.794754 6.609837 5.524192 5.186092 5.120918 31 H 5.660939 6.651577 5.914091 5.525552 6.020137 32 H 4.732126 5.936972 4.862569 5.358427 5.522775 33 H 4.702626 5.026468 4.545469 3.120449 3.841071 34 H 2.390787 3.620101 2.690115 3.825787 4.273730 11 12 13 14 15 11 H 0.000000 12 H 1.771526 0.000000 13 H 1.770373 1.766114 0.000000 14 C 3.242397 3.356353 4.059516 0.000000 15 H 3.160444 3.792714 4.331989 1.096705 0.000000 16 H 4.293725 4.312808 4.941894 1.096469 1.767394 17 H 3.396041 3.148349 4.296054 1.095109 1.766767 18 C 3.372838 4.053972 3.309904 3.048231 3.134298 19 C 4.657160 5.281397 4.695158 3.459061 3.514678 20 C 5.676453 6.494232 5.675975 4.769596 4.653069 21 C 5.708438 6.728166 5.606800 5.574787 5.346315 22 C 4.727809 5.829587 4.519458 5.339710 5.110766 23 C 3.443632 4.441273 3.208126 4.207683 4.099945 24 H 2.866077 3.916291 2.456360 4.486214 4.390416 25 H 5.171832 6.363359 4.892601 6.256058 5.971506 26 H 6.707232 7.784357 6.599871 6.610646 6.327921 27 H 6.659557 7.423005 6.705419 5.372940 5.262850 28 H 5.084816 5.477168 5.208270 3.136121 3.359177 29 C 5.935620 4.352777 5.672635 4.900228 5.900882 30 H 5.797649 4.194237 5.712805 5.096779 5.988175 31 H 6.775923 5.294145 6.629912 5.283153 6.290846 32 H 6.423637 4.745329 5.871313 5.705472 6.724630 33 H 4.493188 3.365746 4.646610 2.729585 3.749807 34 H 5.334455 3.896326 4.381322 4.815893 5.830906 16 17 18 19 20 16 H 0.000000 17 H 1.769385 0.000000 18 C 3.355600 4.017619 0.000000 19 C 3.327465 4.532844 1.408630 0.000000 20 C 4.603968 5.858672 2.448113 1.395303 0.000000 21 C 5.633060 6.633298 2.831954 2.417383 1.396406 22 C 5.658687 6.306338 2.446959 2.782281 2.412472 23 C 4.674545 5.095840 1.406590 2.402693 2.783864 24 H 5.149367 5.209369 2.163321 3.396352 3.871227 25 H 6.661723 7.171186 3.426550 3.869601 3.399877 26 H 6.621877 7.678151 3.919039 3.403790 2.158332 27 H 5.008570 6.459387 3.428237 2.155090 1.087344 28 H 2.680346 4.173528 2.167343 1.088849 2.140564 29 C 5.065590 4.246805 6.658622 7.258825 8.627432 30 H 5.426535 4.277953 7.060095 7.779088 9.164701 31 H 5.252116 4.610591 7.255841 7.684842 9.045328 32 H 5.883955 5.154220 7.074033 7.717762 9.045288 33 H 2.890479 2.145328 4.886530 5.392692 6.785470 34 H 4.995656 4.713533 5.224755 5.879024 7.104001 21 22 23 24 25 21 C 0.000000 22 C 1.395176 0.000000 23 C 2.418498 1.396875 0.000000 24 H 3.394545 2.142727 1.087560 0.000000 25 H 2.156162 1.087341 2.155770 2.460350 0.000000 26 H 1.087085 2.157642 3.405152 4.290650 2.487281 27 H 2.157253 3.399672 3.871190 4.958569 4.301045 28 H 3.393933 3.870892 3.397911 4.310294 4.958227 29 C 9.401315 8.967106 7.656021 7.550639 9.765568 30 H 9.869050 9.334768 7.976288 7.761954 10.082223 31 H 9.939028 9.632383 8.363507 8.362299 10.492405 32 H 9.753257 9.273453 7.980774 7.822676 10.022595 33 H 7.630164 7.299160 6.022565 6.079190 8.177726 34 H 7.712873 7.243612 6.043918 5.963390 7.976325 26 27 28 29 30 26 H 0.000000 27 H 2.487839 0.000000 28 H 4.289283 2.457765 0.000000 29 C 10.466843 9.204224 6.811652 0.000000 30 H 10.950492 9.800506 7.395071 1.098725 0.000000 31 H 10.988931 9.515715 7.099543 1.098999 1.760632 32 H 10.802538 9.643969 7.335089 1.095612 1.774674 33 H 8.698418 7.347261 4.905903 2.205039 2.570562 34 H 8.723994 7.749402 5.661366 2.680257 3.469171 31 32 33 34 31 H 0.000000 32 H 1.774084 0.000000 33 H 2.579808 3.106111 0.000000 34 H 3.433610 2.362692 3.044908 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2644139 0.3029654 0.2989497 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6348240344 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000301 -0.000736 Rot= 1.000000 0.000062 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937184976 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004966823 0.006704827 -0.005826185 2 6 0.004269431 -0.006546679 0.006497013 3 6 0.001587679 -0.001777244 -0.000357819 4 1 -0.000480479 0.001377872 0.000082812 5 6 0.000119764 0.000056428 0.000062109 6 1 -0.000018656 0.000008311 -0.000000275 7 1 0.000018242 -0.000032850 0.000012078 8 1 -0.000001186 -0.000002040 0.000015563 9 14 0.000052796 -0.000038817 0.000027111 10 6 -0.000020690 -0.000024199 -0.000044515 11 1 0.000060500 -0.000059195 0.000081243 12 1 -0.000050552 0.000110967 0.000017994 13 1 -0.000037056 -0.000063943 -0.000103037 14 6 -0.000024512 0.000005826 -0.000007767 15 1 0.000049522 0.000011822 -0.000005069 16 1 -0.000033167 -0.000024243 -0.000037405 17 1 -0.000021215 0.000036477 0.000048717 18 6 -0.000028780 0.000003149 0.000039623 19 6 0.000015960 -0.000060336 -0.000015571 20 6 -0.000005499 0.000005276 0.000005381 21 6 -0.000004904 -0.000001451 0.000000990 22 6 -0.000001117 0.000004340 -0.000000797 23 6 -0.000031469 0.000102174 0.000030161 24 1 0.000002980 -0.000014908 -0.000004684 25 1 -0.000000724 -0.000003030 0.000000372 26 1 -0.000002337 0.000001855 0.000002643 27 1 -0.000001504 0.000001928 0.000002707 28 1 0.000000600 -0.000004404 0.000000653 29 6 -0.000487088 0.000328912 -0.000411845 30 1 -0.000021445 -0.000048699 -0.000050551 31 1 -0.000072872 0.000004310 0.000002857 32 1 0.000054010 0.000004383 0.000003859 33 1 -0.000224682 0.000343998 -0.000218746 34 1 0.000305272 -0.000410821 0.000150378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006704827 RMS 0.001455035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011239345 RMS 0.000865311 Search for a local minimum. Step number 117 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845916 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05736 0.00028 0.00000 0.00123 0.00123 2.05859 R4 2.86920 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08522 -0.00002 0.00000 -0.00007 -0.00007 2.08515 R7 2.92556 0.00005 0.00000 0.00022 0.00022 2.92578 R8 3.63922 0.00002 0.00000 0.00011 0.00011 3.63933 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06785 0.00002 0.00000 0.00008 0.00008 2.06793 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57625 0.00002 0.00000 0.00009 0.00009 3.57634 R13 3.58846 0.00003 0.00000 0.00015 0.00015 3.58861 R14 3.58797 0.00000 0.00000 -0.00001 -0.00001 3.58795 R15 2.07175 0.00000 0.00000 -0.00001 -0.00001 2.07174 R16 2.07100 0.00001 0.00000 0.00005 0.00005 2.07105 R17 2.07114 -0.00001 0.00000 -0.00002 -0.00002 2.07111 R18 2.07247 0.00000 0.00000 0.00002 0.00002 2.07249 R19 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07201 R20 2.06946 0.00000 0.00000 -0.00001 -0.00001 2.06945 R21 2.66192 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65807 -0.00001 0.00000 -0.00003 -0.00003 2.65804 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05763 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63883 0.00000 0.00000 -0.00001 -0.00001 2.63881 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 -0.00001 0.00000 -0.00003 -0.00003 2.07626 R33 2.07681 -0.00002 0.00000 -0.00008 -0.00008 2.07673 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17057 0.00048 0.00000 0.00213 0.00213 2.17270 A2 2.09325 0.00014 0.00000 0.00064 0.00064 2.09389 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25181 0.00027 0.00000 0.00122 0.00122 2.25302 A5 2.03555 0.00029 0.00000 0.00131 0.00131 2.03686 A6 1.99583 -0.00057 0.00000 -0.00253 -0.00253 1.99330 A7 1.88759 -0.00003 0.00000 -0.00018 -0.00018 1.88741 A8 1.90943 0.00020 0.00000 0.00027 0.00027 1.90970 A9 2.03682 -0.00005 0.00000 0.00031 0.00031 2.03714 A10 1.85227 0.00040 0.00000 0.00003 0.00003 1.85230 A11 1.85205 -0.00035 0.00000 0.00005 0.00005 1.85209 A12 1.91601 -0.00013 0.00000 -0.00051 -0.00051 1.91550 A13 1.93289 -0.00002 0.00000 -0.00008 -0.00008 1.93281 A14 1.95257 0.00005 0.00000 0.00024 0.00024 1.95281 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94418 A16 1.87957 -0.00001 0.00000 -0.00006 -0.00006 1.87952 A17 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A18 1.88156 -0.00002 0.00000 -0.00010 -0.00010 1.88145 A19 1.91926 0.00000 0.00000 -0.00002 -0.00002 1.91925 A20 1.97612 0.00003 0.00000 0.00012 0.00012 1.97624 A21 1.87226 0.00000 0.00000 -0.00002 -0.00002 1.87224 A22 1.90860 -0.00001 0.00000 -0.00004 -0.00004 1.90855 A23 1.92284 0.00001 0.00000 0.00002 0.00002 1.92286 A24 1.86353 -0.00001 0.00000 -0.00006 -0.00006 1.86346 A25 1.94263 0.00001 0.00000 0.00003 0.00003 1.94266 A26 1.92032 0.00003 0.00000 0.00012 0.00012 1.92044 A27 1.96214 -0.00001 0.00000 -0.00006 -0.00006 1.96208 A28 1.88179 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87384 -0.00001 0.00000 -0.00003 -0.00003 1.87381 A31 1.91045 0.00001 0.00000 0.00003 0.00003 1.91048 A32 1.95877 -0.00001 0.00000 -0.00005 -0.00005 1.95872 A33 1.96213 0.00003 0.00000 0.00013 0.00013 1.96226 A34 1.87426 0.00000 0.00000 -0.00001 -0.00001 1.87425 A35 1.87498 -0.00002 0.00000 -0.00007 -0.00007 1.87491 A36 1.87932 -0.00001 0.00000 -0.00004 -0.00004 1.87928 A37 2.10188 0.00000 0.00000 0.00002 0.00002 2.10190 A38 2.13611 0.00000 0.00000 -0.00002 -0.00002 2.13609 A39 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 A40 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08709 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 0.00001 0.00001 2.12196 A53 2.09022 0.00000 0.00000 -0.00001 -0.00001 2.09022 A54 2.07101 0.00000 0.00000 0.00000 0.00000 2.07100 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88405 -0.00001 0.00000 -0.00005 -0.00005 1.88400 A60 1.88280 -0.00001 0.00000 -0.00002 -0.00002 1.88277 D1 3.11892 -0.00030 0.00000 -0.00007 -0.00007 3.11885 D2 -0.02260 0.00030 0.00000 0.00007 0.00007 -0.02254 D3 0.00924 -0.00031 0.00000 -0.00009 -0.00009 0.00915 D4 -3.13228 0.00030 0.00000 0.00004 0.00004 -3.13224 D5 2.15008 -0.00005 0.00000 -0.00024 -0.00024 2.14985 D6 -2.06053 -0.00002 0.00000 -0.00011 -0.00011 -2.06064 D7 0.04383 -0.00004 0.00000 -0.00018 -0.00018 0.04365 D8 -1.02220 -0.00004 0.00000 -0.00016 -0.00016 -1.02236 D9 1.05037 -0.00001 0.00000 -0.00004 -0.00004 1.05034 D10 -3.12845 -0.00002 0.00000 -0.00011 -0.00011 -3.12855 D11 -1.39626 0.00112 0.00000 0.00000 0.00000 -1.39626 D12 2.87674 0.00056 0.00000 -0.00008 -0.00008 2.87666 D13 0.68875 0.00060 0.00000 0.00013 0.00013 0.68888 D14 1.74526 0.00052 0.00000 -0.00013 -0.00013 1.74513 D15 -0.26492 -0.00003 0.00000 -0.00021 -0.00021 -0.26514 D16 -2.45292 0.00001 0.00000 0.00000 0.00000 -2.45291 D17 0.96615 0.00008 0.00000 -0.00016 -0.00016 0.96598 D18 3.06314 0.00009 0.00000 -0.00013 -0.00013 3.06302 D19 -1.11268 0.00009 0.00000 -0.00010 -0.00010 -1.11279 D20 -1.06655 -0.00019 0.00000 -0.00011 -0.00011 -1.06665 D21 1.03045 -0.00018 0.00000 -0.00007 -0.00007 1.03038 D22 3.13781 -0.00018 0.00000 -0.00005 -0.00005 3.13776 D23 -3.06092 0.00007 0.00000 0.00006 0.00006 -3.06086 D24 -0.96392 0.00007 0.00000 0.00010 0.00010 -0.96382 D25 1.14344 0.00008 0.00000 0.00012 0.00012 1.14356 D26 1.04456 0.00011 0.00000 -0.00013 -0.00013 1.04443 D27 -1.09617 0.00011 0.00000 -0.00014 -0.00014 -1.09631 D28 3.13567 0.00011 0.00000 -0.00012 -0.00012 3.13555 D29 -3.13464 -0.00023 0.00000 -0.00012 -0.00012 -3.13476 D30 1.00781 -0.00023 0.00000 -0.00014 -0.00014 1.00768 D31 -1.04353 -0.00023 0.00000 -0.00011 -0.00011 -1.04364 D32 -1.14012 -0.00001 0.00000 -0.00030 -0.00030 -1.14043 D33 3.00233 -0.00001 0.00000 -0.00032 -0.00032 3.00201 D34 0.95099 -0.00001 0.00000 -0.00030 -0.00030 0.95069 D35 -3.08283 -0.00009 0.00000 -0.00040 -0.00040 -3.08322 D36 -0.99795 -0.00009 0.00000 -0.00039 -0.00039 -0.99834 D37 1.08954 -0.00009 0.00000 -0.00038 -0.00038 1.08915 D38 -0.90275 -0.00006 0.00000 -0.00029 -0.00029 -0.90304 D39 1.18212 -0.00006 0.00000 -0.00028 -0.00028 1.18184 D40 -3.01357 -0.00006 0.00000 -0.00028 -0.00028 -3.01385 D41 1.14027 -0.00008 0.00000 -0.00037 -0.00037 1.13990 D42 -3.05804 -0.00008 0.00000 -0.00037 -0.00037 -3.05841 D43 -0.97055 -0.00008 0.00000 -0.00036 -0.00036 -0.97091 D44 -2.91441 0.00004 0.00000 0.00018 0.00018 -2.91422 D45 -0.83520 0.00004 0.00000 0.00016 0.00016 -0.83504 D46 1.28654 0.00004 0.00000 0.00017 0.00017 1.28671 D47 1.22214 0.00003 0.00000 0.00015 0.00015 1.22229 D48 -2.98184 0.00003 0.00000 0.00013 0.00013 -2.98171 D49 -0.86010 0.00003 0.00000 0.00014 0.00014 -0.85996 D50 -0.85797 0.00004 0.00000 0.00018 0.00018 -0.85778 D51 1.22124 0.00004 0.00000 0.00016 0.00016 1.22140 D52 -2.94021 0.00004 0.00000 0.00017 0.00017 -2.94004 D53 1.23992 -0.00005 0.00000 -0.00022 -0.00022 1.23971 D54 -1.89942 -0.00006 0.00000 -0.00028 -0.00028 -1.89969 D55 -2.95444 -0.00005 0.00000 -0.00024 -0.00024 -2.95467 D56 0.18941 -0.00007 0.00000 -0.00030 -0.00030 0.18911 D57 -0.88359 -0.00007 0.00000 -0.00031 -0.00031 -0.88390 D58 2.26025 -0.00008 0.00000 -0.00037 -0.00037 2.25988 D59 -3.13649 -0.00001 0.00000 -0.00005 -0.00005 -3.13655 D60 0.00799 -0.00001 0.00000 -0.00006 -0.00006 0.00793 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13862 0.00001 0.00000 0.00006 0.00006 3.13868 D64 -0.00689 0.00002 0.00000 0.00007 0.00007 -0.00682 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13688 0.00000 0.00000 0.00001 0.00001 3.13690 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D71 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D74 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D75 0.00198 0.00000 0.00000 0.00000 0.00000 0.00197 D76 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D79 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13937 0.00000 0.00000 -0.00001 -0.00001 -3.13938 D81 3.13906 0.00000 0.00000 0.00001 0.00001 3.13907 D82 0.00135 0.00000 0.00000 -0.00001 -0.00001 0.00134 Item Value Threshold Converged? Maximum Force 0.011239 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029073 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-3.770764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364592 0.689626 0.310916 2 6 0 0.447091 -0.185224 0.952690 3 6 0 1.523988 0.090048 1.989233 4 1 0 2.431655 0.427568 1.460324 5 6 0 1.905978 -1.232252 2.698251 6 1 0 2.209991 -1.992146 1.966393 7 1 0 2.735348 -1.094706 3.398762 8 1 0 1.058137 -1.645037 3.259163 9 14 0 1.135838 1.444103 3.302538 10 6 0 -0.406958 0.964822 4.288285 11 1 0 -0.682548 1.749080 5.003060 12 1 0 -1.254838 0.816442 3.609907 13 1 0 -0.271223 0.033926 4.850595 14 6 0 0.890217 3.169838 2.549043 15 1 0 0.905880 3.922416 3.346640 16 1 0 1.684027 3.428959 1.838441 17 1 0 -0.067633 3.265298 2.026873 18 6 0 2.640003 1.558804 4.455471 19 6 0 3.849790 2.115658 3.996633 20 6 0 4.972383 2.206990 4.820225 21 6 0 4.912128 1.742709 6.135804 22 6 0 3.725371 1.189191 6.617162 23 6 0 2.607343 1.099559 5.784562 24 1 0 1.693228 0.666043 6.183615 25 1 0 3.668831 0.827629 7.641070 26 1 0 5.784149 1.813655 6.781017 27 1 0 5.892638 2.641745 4.437555 28 1 0 3.922019 2.489876 2.976666 29 6 0 -1.384165 0.302763 -0.725392 30 1 0 -2.390939 0.641459 -0.444584 31 1 0 -1.161411 0.761965 -1.698645 32 1 0 -1.420399 -0.783129 -0.866318 33 1 0 -0.282474 1.756929 0.512969 34 1 0 0.325022 -1.243977 0.702488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596724 1.519837 0.000000 4 H 3.034602 2.138154 1.103414 0.000000 5 C 3.814245 2.504317 1.548257 2.136306 0.000000 6 H 4.069518 2.720363 2.192408 2.481986 1.097943 7 H 4.725279 3.470814 2.204043 2.483362 1.094299 8 H 4.020817 2.797186 2.200059 3.068886 1.097200 9 Si 3.430791 2.941235 1.925850 2.471080 2.849764 10 C 3.987103 3.630179 3.127207 4.042738 3.564410 11 H 4.820763 4.628511 4.087095 4.898534 4.571756 12 H 3.419351 3.310695 3.297895 4.285109 3.875438 13 H 4.587738 3.969592 3.378362 4.353670 3.313004 14 C 3.568642 3.741811 3.193769 3.328871 4.520225 15 H 4.613096 4.776421 4.112379 4.254427 5.290672 16 H 3.746213 3.921337 3.346143 3.116130 4.745042 17 H 3.109144 3.650331 3.552026 3.823628 4.957202 18 C 5.192340 4.485530 3.079784 3.208428 3.378848 19 C 5.777464 5.112535 3.679960 3.360598 4.083222 20 C 7.149794 6.415512 4.938359 4.572809 5.072869 21 C 7.929821 7.107612 5.604001 5.453664 5.450147 22 C 7.533000 6.687479 5.241367 5.370917 4.952923 23 C 6.241893 5.446498 4.073977 4.379665 3.931230 24 H 6.222842 5.444271 4.237128 4.786609 3.974487 25 H 8.367718 7.492657 6.089963 6.316033 5.637573 26 H 8.996258 8.151633 6.639352 6.439739 6.402090 27 H 7.745504 7.056204 5.620546 5.073942 5.824645 28 H 5.359305 4.829883 3.533377 2.962025 4.242190 29 C 1.504370 2.531321 3.983941 4.399251 4.990254 30 H 2.163142 3.269585 4.642647 5.189589 5.643730 31 H 2.162982 3.242534 4.611213 4.795939 5.720006 32 H 2.160930 2.674659 4.193570 4.660190 4.896187 33 H 1.089359 2.120749 2.867255 3.167203 4.301160 34 H 2.089909 1.094742 2.207454 2.793972 2.546100 6 7 8 9 10 6 H 0.000000 7 H 1.770052 0.000000 8 H 1.765930 1.770703 0.000000 9 Si 3.840169 3.002206 3.090421 0.000000 10 C 4.580750 3.860958 3.164958 1.892519 0.000000 11 H 5.620045 4.726828 4.194186 2.508249 1.096319 12 H 4.753351 4.429295 3.395844 2.490736 1.095953 13 H 4.310454 3.524358 2.668102 2.522875 1.095985 14 C 5.359792 4.723649 4.869856 1.899012 3.093497 15 H 6.211911 5.340523 5.570222 2.489350 3.370105 16 H 5.448063 4.899328 5.306187 2.526607 4.055357 17 H 5.729917 5.361755 5.186260 2.528323 3.243658 18 C 4.357714 2.857768 3.768031 1.898664 3.108816 19 C 4.866711 3.450487 4.741310 2.880676 4.419207 20 C 5.779958 4.233919 5.709321 4.195766 5.546463 21 C 6.215680 4.503409 5.882613 4.730426 5.684287 22 C 5.834976 4.068713 5.140345 4.213952 4.748700 23 C 4.928990 3.243952 4.038624 2.905939 3.367939 24 H 5.011784 3.455670 3.781118 3.035896 2.844702 25 H 6.502409 4.750152 5.668414 5.061517 5.279399 26 H 7.102066 5.403092 6.833828 5.817490 6.727856 27 H 6.414162 5.000862 6.567915 5.034854 6.520679 28 H 4.903082 3.799418 5.037770 2.993767 4.773487 29 C 5.042843 5.994327 5.063146 4.886440 5.150749 30 H 5.823851 6.638102 5.553551 5.208004 5.142060 31 H 5.690693 6.679485 5.941373 5.545674 6.037688 32 H 4.760851 5.963072 4.889337 5.373478 5.536454 33 H 4.730791 5.056369 4.572985 3.145022 3.859525 34 H 2.389627 3.619647 2.689776 3.826677 4.274638 11 12 13 14 15 11 H 0.000000 12 H 1.771498 0.000000 13 H 1.770364 1.766107 0.000000 14 C 3.242583 3.356363 4.059561 0.000000 15 H 3.160731 3.792768 4.332183 1.096714 0.000000 16 H 4.293889 4.312802 4.941894 1.096463 1.767393 17 H 3.396282 3.148389 4.296117 1.095104 1.766726 18 C 3.372745 4.054117 3.310078 3.048221 3.134222 19 C 4.657185 5.281548 4.695276 3.459174 3.514751 20 C 5.676386 6.494365 5.676138 4.769636 4.653019 21 C 5.708201 6.728268 5.607034 5.574703 5.346080 22 C 4.727425 5.829666 4.519753 5.339537 5.110417 23 C 3.443256 4.441365 3.208429 4.207512 4.099629 24 H 2.865483 3.916336 2.456742 4.485971 4.390024 25 H 5.171332 6.363405 4.892928 6.255828 5.971075 26 H 6.706972 7.784453 6.600114 6.610553 6.327663 27 H 6.659558 7.423149 6.705558 5.373041 5.262885 28 H 5.084987 5.477338 5.208319 3.136405 3.359486 29 C 5.949728 4.367541 5.692323 4.910688 5.909962 30 H 5.815689 4.214290 5.735957 5.110820 6.000589 31 H 6.790918 5.309654 6.649438 5.296214 6.302147 32 H 6.434758 4.756325 5.888232 5.712232 6.730732 33 H 4.507886 3.379502 4.667318 2.741735 3.759151 34 H 5.335589 3.897996 4.381248 4.817777 5.832715 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.355624 4.017649 0.000000 19 C 3.327624 4.532972 1.408618 0.000000 20 C 4.604078 5.858720 2.448099 1.395299 0.000000 21 C 5.633063 6.633220 2.831941 2.417375 1.396400 22 C 5.658605 6.306176 2.446946 2.782264 2.412454 23 C 4.674450 5.095699 1.406575 2.402669 2.783839 24 H 5.149206 5.209152 2.163305 3.396327 3.871202 25 H 6.661596 7.170956 3.426536 3.869585 3.399860 26 H 6.621878 7.678054 3.919027 3.403784 2.158328 27 H 5.008742 6.459492 3.428223 2.155088 1.087344 28 H 2.680680 4.173813 2.167331 1.088847 2.140560 29 C 5.075445 4.252627 6.679290 7.278626 8.647870 30 H 5.439458 4.288400 7.082544 7.800280 9.186273 31 H 5.265012 4.619796 7.277283 7.705895 9.066819 32 H 5.890235 5.156578 7.091753 7.734737 9.063402 33 H 2.901669 2.147845 4.911562 5.416660 6.809444 34 H 4.997361 4.716115 5.224902 5.878990 7.103724 21 22 23 24 25 21 C 0.000000 22 C 1.395163 0.000000 23 C 2.418480 1.396869 0.000000 24 H 3.394527 2.142721 1.087560 0.000000 25 H 2.156151 1.087342 2.155766 2.460344 0.000000 26 H 1.087085 2.157631 3.405136 4.290634 2.487269 27 H 2.157246 3.399653 3.871166 4.958545 4.301028 28 H 3.393924 3.870873 3.397886 4.310267 4.958209 29 C 9.422991 8.989228 7.677664 7.572100 9.788051 30 H 9.891867 9.358285 7.999683 7.785502 10.106100 31 H 9.961342 9.654834 8.385455 8.383805 10.515029 32 H 9.772946 9.293625 8.000089 7.841959 10.043429 33 H 7.655087 7.324364 6.047550 6.103249 8.202818 34 H 7.712506 7.243345 6.043891 5.963465 7.975997 26 27 28 29 30 26 H 0.000000 27 H 2.487834 0.000000 28 H 4.289276 2.457762 0.000000 29 C 10.488742 9.223812 6.829662 0.000000 30 H 10.973396 9.821102 7.414515 1.098710 0.000000 31 H 11.011428 9.536568 7.119373 1.098957 1.760378 32 H 10.822687 9.661332 7.350002 1.095598 1.774615 33 H 8.723277 7.370025 4.927958 2.204963 2.570370 34 H 8.723514 7.749058 5.661442 2.711562 3.499584 31 32 33 34 31 H 0.000000 32 H 1.774024 0.000000 33 H 2.579481 3.106317 0.000000 34 H 3.463918 2.391658 3.067639 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636941 0.3020084 0.2979943 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5451493410 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000263 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000016 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936960187 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011292483 -0.011124386 0.007126454 2 6 -0.012002155 0.011411216 -0.006442861 3 6 0.000536151 -0.001347153 -0.001244297 4 1 -0.000467054 0.001440844 0.000057740 5 6 -0.000107460 -0.000061012 -0.000105873 6 1 0.000001210 -0.000022735 -0.000010447 7 1 -0.000002034 0.000052230 -0.000053545 8 1 0.000021742 0.000022359 -0.000001190 9 14 -0.000164097 0.000104933 -0.000030912 10 6 -0.000030490 -0.000038777 -0.000062456 11 1 0.000080509 -0.000052900 0.000090543 12 1 0.000009459 0.000108173 -0.000002026 13 1 -0.000039623 -0.000071666 -0.000083444 14 6 -0.000000590 -0.000039653 -0.000041563 15 1 0.000054158 -0.000006777 -0.000002332 16 1 -0.000026822 -0.000017831 -0.000039280 17 1 -0.000029176 -0.000021187 0.000036972 18 6 -0.000024116 -0.000011076 0.000026080 19 6 0.000025711 -0.000061350 -0.000024295 20 6 -0.000000198 0.000009702 0.000000755 21 6 0.000003844 0.000001238 0.000002622 22 6 -0.000004614 0.000002363 0.000007721 23 6 -0.000040864 0.000091267 0.000042579 24 1 0.000002928 -0.000014198 -0.000005352 25 1 -0.000001321 -0.000002749 0.000000158 26 1 -0.000002226 0.000001871 0.000002088 27 1 -0.000002066 0.000002299 0.000002566 28 1 0.000000426 -0.000002158 -0.000001466 29 6 0.000822880 -0.000566684 0.000727455 30 1 0.000025889 0.000006284 0.000125036 31 1 0.000081380 0.000068235 0.000014983 32 1 -0.000024942 0.000000982 -0.000075056 33 1 0.000464922 -0.000578800 0.000300369 34 1 -0.000453846 0.000717095 -0.000337725 ------------------------------------------------------------------- Cartesian Forces: Max 0.012002155 RMS 0.002479275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019352267 RMS 0.001477532 Search for a local minimum. Step number 118 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847088 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84018 R3 2.05859 -0.00048 0.00000 -0.00123 -0.00123 2.05736 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08515 0.00003 0.00000 0.00007 0.00007 2.08522 R7 2.92578 -0.00009 0.00000 -0.00023 -0.00023 2.92556 R8 3.63933 -0.00004 0.00000 -0.00011 -0.00011 3.63922 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06793 -0.00003 0.00000 -0.00008 -0.00008 2.06785 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57634 -0.00004 0.00000 -0.00009 -0.00009 3.57625 R13 3.58861 -0.00006 0.00000 -0.00015 -0.00015 3.58847 R14 3.58795 0.00000 0.00000 0.00001 0.00001 3.58796 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07105 -0.00002 0.00000 -0.00006 -0.00006 2.07099 R17 2.07111 0.00001 0.00000 0.00003 0.00003 2.07114 R18 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07247 R19 2.07201 0.00000 0.00000 0.00001 0.00001 2.07203 R20 2.06945 0.00001 0.00000 0.00001 0.00001 2.06946 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65804 0.00001 0.00000 0.00002 0.00002 2.65807 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05762 0.00000 0.00000 0.00001 0.00001 2.05763 R25 2.63881 0.00000 0.00000 0.00001 0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R33 2.07673 0.00003 0.00000 0.00008 0.00008 2.07680 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17270 -0.00082 0.00000 -0.00212 -0.00212 2.17058 A2 2.09389 -0.00025 0.00000 -0.00064 -0.00064 2.09325 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25302 -0.00047 0.00000 -0.00122 -0.00122 2.25180 A5 2.03686 -0.00051 0.00000 -0.00131 -0.00131 2.03556 A6 1.99330 0.00098 0.00000 0.00253 0.00253 1.99583 A7 1.88741 0.00007 0.00000 0.00016 0.00016 1.88757 A8 1.90970 0.00004 0.00000 -0.00025 -0.00025 1.90945 A9 2.03714 -0.00025 0.00000 -0.00034 -0.00034 2.03680 A10 1.85230 0.00039 0.00000 -0.00001 -0.00001 1.85230 A11 1.85209 -0.00039 0.00000 -0.00008 -0.00008 1.85202 A12 1.91550 0.00020 0.00000 0.00054 0.00054 1.91605 A13 1.93281 0.00003 0.00000 0.00008 0.00008 1.93290 A14 1.95281 -0.00009 0.00000 -0.00024 -0.00024 1.95257 A15 1.94418 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87952 0.00002 0.00000 0.00006 0.00006 1.87958 A17 1.86957 0.00000 0.00000 -0.00001 -0.00001 1.86956 A18 1.88145 0.00004 0.00000 0.00010 0.00010 1.88156 A19 1.91925 0.00002 0.00000 0.00004 0.00004 1.91929 A20 1.97624 -0.00006 0.00000 -0.00017 -0.00017 1.97608 A21 1.87224 0.00001 0.00000 0.00003 0.00003 1.87227 A22 1.90855 0.00003 0.00000 0.00008 0.00008 1.90863 A23 1.92286 -0.00002 0.00000 -0.00005 -0.00005 1.92281 A24 1.86346 0.00002 0.00000 0.00006 0.00006 1.86353 A25 1.94266 -0.00001 0.00000 -0.00002 -0.00002 1.94264 A26 1.92044 -0.00004 0.00000 -0.00011 -0.00011 1.92033 A27 1.96208 0.00001 0.00000 0.00003 0.00003 1.96212 A28 1.88172 0.00003 0.00000 0.00007 0.00007 1.88179 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87381 0.00001 0.00000 0.00003 0.00003 1.87384 A31 1.91048 0.00000 0.00000 -0.00001 -0.00001 1.91047 A32 1.95872 0.00001 0.00000 0.00002 0.00002 1.95875 A33 1.96226 -0.00005 0.00000 -0.00012 -0.00012 1.96214 A34 1.87425 0.00000 0.00000 0.00000 0.00000 1.87426 A35 1.87491 0.00003 0.00000 0.00007 0.00007 1.87498 A36 1.87928 0.00001 0.00000 0.00004 0.00004 1.87931 A37 2.10190 0.00000 0.00000 -0.00001 -0.00001 2.10189 A38 2.13609 0.00000 0.00000 0.00000 0.00000 2.13609 A39 2.04520 0.00000 0.00000 0.00001 0.00001 2.04520 A40 2.12304 0.00000 0.00000 0.00000 0.00000 2.12303 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08709 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12196 0.00000 0.00000 -0.00001 -0.00001 2.12195 A53 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A54 2.07100 0.00000 0.00000 0.00001 0.00001 2.07101 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88400 0.00002 0.00000 0.00005 0.00005 1.88405 A60 1.88277 0.00001 0.00000 0.00003 0.00003 1.88280 D1 3.11885 -0.00027 0.00000 0.00004 0.00004 3.11889 D2 -0.02254 0.00029 0.00000 0.00000 0.00000 -0.02254 D3 0.00915 -0.00028 0.00000 0.00002 0.00002 0.00917 D4 -3.13224 0.00028 0.00000 -0.00002 -0.00002 -3.13226 D5 2.14985 0.00000 0.00000 -0.00001 -0.00001 2.14984 D6 -2.06064 -0.00005 0.00000 -0.00013 -0.00013 -2.06077 D7 0.04365 -0.00002 0.00000 -0.00006 -0.00005 0.04360 D8 -1.02236 -0.00001 0.00000 -0.00004 -0.00004 -1.02240 D9 1.05034 -0.00006 0.00000 -0.00016 -0.00016 1.05018 D10 -3.12855 -0.00003 0.00000 -0.00008 -0.00009 -3.12864 D11 -1.39626 0.00112 0.00000 0.00000 0.00000 -1.39626 D12 2.87666 0.00060 0.00000 0.00006 0.00006 2.87671 D13 0.68888 0.00050 0.00000 -0.00020 -0.00020 0.68868 D14 1.74513 0.00057 0.00000 0.00004 0.00004 1.74517 D15 -0.26514 0.00005 0.00000 0.00009 0.00009 -0.26504 D16 -2.45291 -0.00005 0.00000 -0.00016 -0.00016 -2.45308 D17 0.96598 0.00015 0.00000 0.00009 0.00009 0.96608 D18 3.06302 0.00014 0.00000 0.00006 0.00006 3.06308 D19 -1.11279 0.00013 0.00000 0.00004 0.00004 -1.11275 D20 -1.06665 -0.00015 0.00000 0.00004 0.00004 -1.06662 D21 1.03038 -0.00017 0.00000 0.00001 0.00001 1.03039 D22 3.13776 -0.00018 0.00000 -0.00002 -0.00002 3.13774 D23 -3.06086 0.00000 0.00000 -0.00013 -0.00013 -3.06099 D24 -0.96382 -0.00001 0.00000 -0.00016 -0.00016 -0.96398 D25 1.14356 -0.00002 0.00000 -0.00019 -0.00019 1.14337 D26 1.04443 0.00011 0.00000 -0.00009 -0.00009 1.04435 D27 -1.09631 0.00010 0.00000 -0.00010 -0.00010 -1.09641 D28 3.13555 0.00010 0.00000 -0.00010 -0.00010 3.13545 D29 -3.13476 -0.00026 0.00000 -0.00015 -0.00015 -3.13492 D30 1.00768 -0.00026 0.00000 -0.00017 -0.00017 1.00751 D31 -1.04364 -0.00027 0.00000 -0.00017 -0.00017 -1.04381 D32 -1.14043 0.00008 0.00000 0.00006 0.00006 -1.14036 D33 3.00201 0.00008 0.00000 0.00005 0.00005 3.00206 D34 0.95069 0.00008 0.00000 0.00004 0.00004 0.95074 D35 -3.08322 -0.00005 0.00000 -0.00014 -0.00014 -3.08336 D36 -0.99834 -0.00005 0.00000 -0.00013 -0.00013 -0.99847 D37 1.08915 -0.00005 0.00000 -0.00014 -0.00014 1.08901 D38 -0.90304 -0.00010 0.00000 -0.00027 -0.00027 -0.90331 D39 1.18184 -0.00010 0.00000 -0.00026 -0.00026 1.18158 D40 -3.01385 -0.00011 0.00000 -0.00027 -0.00027 -3.01412 D41 1.13990 -0.00007 0.00000 -0.00018 -0.00018 1.13972 D42 -3.05841 -0.00007 0.00000 -0.00017 -0.00017 -3.05858 D43 -0.97091 -0.00007 0.00000 -0.00018 -0.00018 -0.97109 D44 -2.91422 0.00003 0.00000 0.00008 0.00008 -2.91414 D45 -0.83504 0.00004 0.00000 0.00010 0.00010 -0.83494 D46 1.28671 0.00003 0.00000 0.00007 0.00007 1.28678 D47 1.22229 0.00003 0.00000 0.00009 0.00009 1.22238 D48 -2.98171 0.00004 0.00000 0.00010 0.00010 -2.98161 D49 -0.85996 0.00003 0.00000 0.00008 0.00008 -0.85989 D50 -0.85778 0.00003 0.00000 0.00007 0.00007 -0.85772 D51 1.22140 0.00003 0.00000 0.00008 0.00008 1.22148 D52 -2.94004 0.00002 0.00000 0.00006 0.00006 -2.93998 D53 1.23971 -0.00008 0.00000 -0.00021 -0.00021 1.23949 D54 -1.89969 -0.00009 0.00000 -0.00025 -0.00025 -1.89994 D55 -2.95467 -0.00007 0.00000 -0.00017 -0.00017 -2.95484 D56 0.18911 -0.00008 0.00000 -0.00020 -0.00020 0.18891 D57 -0.88390 -0.00003 0.00000 -0.00007 -0.00007 -0.88397 D58 2.25988 -0.00004 0.00000 -0.00010 -0.00010 2.25978 D59 -3.13655 -0.00001 0.00000 -0.00003 -0.00003 -3.13658 D60 0.00793 -0.00001 0.00000 -0.00003 -0.00003 0.00790 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D63 3.13868 0.00001 0.00000 0.00003 0.00003 3.13871 D64 -0.00682 0.00002 0.00000 0.00004 0.00004 -0.00678 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13690 0.00000 0.00000 0.00001 0.00001 3.13691 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D71 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D74 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D75 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D76 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13938 0.00000 0.00000 -0.00001 -0.00001 -3.13939 D81 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D82 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 Item Value Threshold Converged? Maximum Force 0.019352 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029113 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.367016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351917 0.681695 0.323627 2 6 0 0.443129 -0.178721 0.950242 3 6 0 1.519864 0.094085 1.985376 4 1 0 2.427479 0.431831 1.456447 5 6 0 1.901291 -1.229594 2.691859 6 1 0 2.204334 -1.988542 1.958574 7 1 0 2.731183 -1.093593 3.391990 8 1 0 1.053541 -1.642690 3.252618 9 14 0 1.133070 1.446767 3.300413 10 6 0 -0.409602 0.967344 4.286191 11 1 0 -0.684298 1.750893 5.002095 12 1 0 -1.257790 0.820474 3.607918 13 1 0 -0.274327 0.035615 4.847260 14 6 0 0.888319 3.173372 2.548824 15 1 0 0.904825 3.925108 3.347186 16 1 0 1.681993 3.432703 1.838138 17 1 0 -0.069715 3.269889 2.027171 18 6 0 2.637709 1.559177 4.452960 19 6 0 3.847762 2.115606 3.994268 20 6 0 4.970694 2.205305 4.817582 21 6 0 4.910531 1.739765 6.132727 22 6 0 3.723520 1.186630 6.613937 23 6 0 2.605145 1.098633 5.781617 24 1 0 1.690846 0.665384 6.180537 25 1 0 3.667058 0.824096 7.637505 26 1 0 5.782816 1.809439 6.777721 27 1 0 5.891140 2.639766 4.435038 28 1 0 3.919928 2.490781 2.974646 29 6 0 -1.371184 0.296045 -0.711388 30 1 0 -2.377615 0.634725 -0.429268 31 1 0 -1.148778 0.756322 -1.684258 32 1 0 -1.407813 -0.789690 -0.853520 33 1 0 -0.267529 1.747641 0.528375 34 1 0 0.318263 -1.235627 0.697007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571042 1.518316 0.000000 4 H 3.011769 2.136975 1.103451 0.000000 5 C 3.786620 2.502758 1.548137 2.136223 0.000000 6 H 4.041984 2.719195 2.192385 2.481961 1.097972 7 H 4.698085 3.469051 2.203732 2.483039 1.094258 8 H 3.994629 2.795844 2.199942 3.068807 1.097169 9 Si 3.413469 2.939648 1.925793 2.470991 2.850159 10 C 3.973265 3.628936 3.127166 4.042679 3.564920 11 H 4.810584 4.627312 4.087045 4.898439 4.572282 12 H 3.409756 3.309798 3.297824 4.284983 3.875788 13 H 4.570196 3.968304 3.378301 4.353660 3.313581 14 C 3.563445 3.740346 3.193483 3.328415 4.520252 15 H 4.608799 4.774926 4.112120 4.253981 5.290874 16 H 3.741467 3.919889 3.345793 3.115552 4.744886 17 H 3.111342 3.649069 3.551654 3.823124 4.957018 18 C 5.172932 4.483916 3.079779 3.208457 3.379501 19 C 5.759080 5.110925 3.679851 3.360482 4.083550 20 C 7.130722 6.413949 4.938306 4.572787 5.073309 21 C 7.909393 7.106083 5.604052 5.453791 5.450889 22 C 7.512133 6.686000 5.241501 5.371140 4.953923 23 C 6.221552 5.445010 4.074113 4.379873 3.932259 24 H 6.202946 5.442913 4.237333 4.786878 3.975689 25 H 8.346571 7.491251 6.090149 6.316321 5.638705 26 H 8.975638 8.150126 6.639411 6.439880 6.402830 27 H 7.727451 7.054679 5.620444 5.073848 5.824904 28 H 5.343159 4.828311 3.533145 2.961690 4.242176 29 C 1.502959 2.505623 3.958722 4.375818 4.961729 30 H 2.161599 3.243662 4.616616 5.165851 5.614816 31 H 2.161519 3.216996 4.585458 4.770633 5.691852 32 H 2.159993 2.655716 4.172731 4.640854 4.869640 33 H 1.088707 2.096158 2.837582 3.139385 4.271811 34 H 2.065110 1.093970 2.207232 2.793914 2.546654 6 7 8 9 10 6 H 0.000000 7 H 1.770081 0.000000 8 H 1.765925 1.770711 0.000000 9 Si 3.840505 3.002628 3.090849 0.000000 10 C 4.581236 3.861552 3.165649 1.892470 0.000000 11 H 5.620550 4.727478 4.194896 2.508196 1.096324 12 H 4.753652 4.429693 3.396419 2.490586 1.095923 13 H 4.311088 3.525054 2.668861 2.522866 1.096000 14 C 5.359631 4.723777 4.870018 1.898935 3.093478 15 H 6.211942 5.340875 5.570586 2.489269 3.370136 16 H 5.447682 4.899245 5.306158 2.526560 4.055333 17 H 5.729494 5.361692 5.186218 2.528164 3.243519 18 C 4.358449 2.858597 3.768602 1.898668 3.108727 19 C 4.867128 3.450861 4.741572 2.880683 4.419148 20 C 5.780573 4.234435 5.709664 4.195776 5.546396 21 C 6.216697 4.504343 5.883230 4.730439 5.684201 22 C 5.836270 4.070023 5.141236 4.213970 4.748598 23 C 4.930209 3.245313 4.039575 2.905955 3.367824 24 H 5.013179 3.457208 3.782337 3.035917 2.844575 25 H 6.503903 4.751609 5.669456 5.061539 5.279297 26 H 7.103124 5.404001 6.834442 5.817503 6.727770 27 H 6.414565 5.001124 6.568098 5.034863 6.520621 28 H 4.903060 3.799345 5.037760 2.993771 4.773452 29 C 5.013218 5.966424 5.035010 4.867236 5.133330 30 H 5.794616 6.609759 5.524105 5.186024 5.120475 31 H 5.661083 6.651660 5.914238 5.525440 6.019732 32 H 4.732095 5.937003 4.862740 5.358450 5.522701 33 H 4.702620 5.026447 4.545444 3.120319 3.840603 34 H 2.390752 3.620123 2.690257 3.825816 4.273770 11 12 13 14 15 11 H 0.000000 12 H 1.771525 0.000000 13 H 1.770375 1.766117 0.000000 14 C 3.242702 3.356128 4.059566 0.000000 15 H 3.160894 3.792577 4.332295 1.096704 0.000000 16 H 4.294001 4.312562 4.941883 1.096470 1.767393 17 H 3.396357 3.148003 4.295963 1.095111 1.766771 18 C 3.372542 4.053972 3.310086 3.048233 3.134207 19 C 4.657070 5.281410 4.695271 3.459260 3.514810 20 C 5.676220 6.494233 5.676150 4.769717 4.653072 21 C 5.707939 6.728145 5.607076 5.574744 5.346086 22 C 4.727081 5.829551 4.519819 5.339537 5.110378 23 C 3.442897 4.441239 3.208487 4.207491 4.099573 24 H 2.865025 3.916232 2.456856 4.485911 4.389933 25 H 5.170942 6.363309 4.893024 6.255810 5.971017 26 H 6.706702 7.784333 6.600160 6.610597 6.327671 27 H 6.659432 7.423015 6.705558 5.373151 5.262971 28 H 5.084967 5.477201 5.208291 3.136544 3.359602 29 C 5.935678 4.352504 5.671815 4.900341 5.901045 30 H 5.797660 4.193732 5.711786 5.097067 5.988542 31 H 6.775857 5.293688 6.629089 5.283075 6.290781 32 H 6.423882 4.745479 5.870674 5.705614 6.724846 33 H 4.493092 3.365092 4.645841 2.729635 3.749862 34 H 5.334624 3.896781 4.380847 4.815959 5.831011 16 17 18 19 20 16 H 0.000000 17 H 1.769385 0.000000 18 C 3.355709 4.017603 0.000000 19 C 3.327792 4.533042 1.408630 0.000000 20 C 4.604253 5.858793 2.448111 1.395302 0.000000 21 C 5.633204 6.633228 2.831951 2.417382 1.396407 22 C 5.658704 6.306110 2.446957 2.782282 2.412474 23 C 4.674518 5.095596 1.406588 2.402695 2.783865 24 H 5.149229 5.208981 2.163317 3.396351 3.871228 25 H 6.661679 7.170860 3.426548 3.869603 3.399878 26 H 6.622025 7.678071 3.919036 3.403790 2.158332 27 H 5.008947 6.459619 3.428236 2.155090 1.087344 28 H 2.680899 4.173964 2.167345 1.088850 2.140565 29 C 5.065628 4.247031 6.658619 7.258884 8.627525 30 H 5.426807 4.278386 7.060045 7.779203 9.164813 31 H 5.252005 4.610543 7.255860 7.684968 9.045519 32 H 5.883921 5.154520 7.074048 7.717698 9.045261 33 H 2.890596 2.145404 4.886541 5.392906 6.785700 34 H 4.995522 4.713761 5.224743 5.878780 7.103820 21 22 23 24 25 21 C 0.000000 22 C 1.395175 0.000000 23 C 2.418497 1.396876 0.000000 24 H 3.394547 2.142731 1.087560 0.000000 25 H 2.156162 1.087341 2.155771 2.460357 0.000000 26 H 1.087085 2.157641 3.405152 4.290654 2.487280 27 H 2.157253 3.399673 3.871191 4.958570 4.301045 28 H 3.393935 3.870894 3.397913 4.310292 4.958229 29 C 9.401391 8.967136 7.656007 7.550567 9.765589 30 H 9.869040 9.334623 7.976102 7.761626 10.082002 31 H 9.939197 9.632471 8.363517 8.362221 10.492480 32 H 9.753320 9.273583 7.980893 7.822844 10.022781 33 H 7.630276 7.299128 6.022459 6.078935 8.177630 34 H 7.712907 7.243836 6.044159 5.963802 7.976679 26 27 28 29 30 26 H 0.000000 27 H 2.487838 0.000000 28 H 4.289284 2.457767 0.000000 29 C 10.466940 9.204350 6.811723 0.000000 30 H 10.950493 9.800713 7.395311 1.098726 0.000000 31 H 10.989138 9.515965 7.099685 1.098998 1.760632 32 H 10.802614 9.643896 7.334928 1.095612 1.774673 33 H 8.698553 7.347591 4.906250 2.205039 2.570628 34 H 8.724039 7.749097 5.660896 2.680266 3.469073 31 32 33 34 31 H 0.000000 32 H 1.774085 0.000000 33 H 2.579741 3.106112 0.000000 34 H 3.433729 2.362696 3.044910 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2644876 0.3029623 0.2989492 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6361242575 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000300 -0.000736 Rot= 1.000000 0.000062 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937185758 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004971341 0.006703761 -0.005821532 2 6 0.004276963 -0.006545983 0.006489469 3 6 0.001584522 -0.001773181 -0.000356865 4 1 -0.000479536 0.001374796 0.000083154 5 6 0.000119546 0.000056220 0.000061849 6 1 -0.000018457 0.000008390 -0.000000290 7 1 0.000018186 -0.000032807 0.000012158 8 1 -0.000001184 -0.000002133 0.000015404 9 14 0.000053289 -0.000039930 0.000027067 10 6 -0.000020363 -0.000024073 -0.000043941 11 1 0.000059926 -0.000058883 0.000080531 12 1 -0.000050303 0.000110047 0.000017942 13 1 -0.000036767 -0.000063431 -0.000102320 14 6 -0.000024590 0.000005836 -0.000007669 15 1 0.000048786 0.000011733 -0.000004961 16 1 -0.000032850 -0.000023920 -0.000036855 17 1 -0.000020973 0.000036227 0.000048181 18 6 -0.000029199 0.000005316 0.000039943 19 6 0.000016000 -0.000060524 -0.000015636 20 6 -0.000005446 0.000005104 0.000005313 21 6 -0.000004922 -0.000001379 0.000001000 22 6 -0.000001043 0.000004150 -0.000000866 23 6 -0.000030847 0.000100449 0.000029535 24 1 0.000002848 -0.000014488 -0.000004521 25 1 -0.000000712 -0.000003021 0.000000371 26 1 -0.000002303 0.000001785 0.000002602 27 1 -0.000001543 0.000002038 0.000002726 28 1 0.000000451 -0.000004003 0.000000795 29 6 -0.000486983 0.000328884 -0.000411922 30 1 -0.000021321 -0.000048232 -0.000050790 31 1 -0.000072597 0.000003843 0.000002710 32 1 0.000053646 0.000004355 0.000004221 33 1 -0.000225105 0.000343949 -0.000218303 34 1 0.000304220 -0.000410895 0.000151499 ------------------------------------------------------------------- Cartesian Forces: Max 0.006703761 RMS 0.001454689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011238746 RMS 0.000865216 Search for a local minimum. Step number 119 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845877 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05736 0.00028 0.00000 0.00123 0.00123 2.05859 R4 2.86920 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08522 -0.00002 0.00000 -0.00007 -0.00007 2.08515 R7 2.92556 0.00005 0.00000 0.00022 0.00022 2.92577 R8 3.63922 0.00002 0.00000 0.00011 0.00011 3.63933 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06785 0.00002 0.00000 0.00008 0.00008 2.06792 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57625 0.00002 0.00000 0.00009 0.00009 3.57634 R13 3.58847 0.00003 0.00000 0.00015 0.00015 3.58862 R14 3.58796 0.00000 0.00000 -0.00001 -0.00001 3.58795 R15 2.07175 0.00000 0.00000 -0.00001 -0.00001 2.07174 R16 2.07099 0.00001 0.00000 0.00005 0.00005 2.07105 R17 2.07114 -0.00001 0.00000 -0.00002 -0.00002 2.07112 R18 2.07247 0.00000 0.00000 0.00002 0.00002 2.07249 R19 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07202 R20 2.06946 0.00000 0.00000 -0.00001 -0.00001 2.06945 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65807 -0.00001 0.00000 -0.00003 -0.00003 2.65804 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05763 0.00000 0.00000 0.00000 0.00000 2.05762 R25 2.63883 0.00000 0.00000 -0.00001 -0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 -0.00001 0.00000 -0.00003 -0.00003 2.07626 R33 2.07680 -0.00002 0.00000 -0.00008 -0.00008 2.07673 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17058 0.00048 0.00000 0.00213 0.00213 2.17271 A2 2.09325 0.00014 0.00000 0.00064 0.00064 2.09389 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25180 0.00027 0.00000 0.00122 0.00122 2.25302 A5 2.03556 0.00029 0.00000 0.00131 0.00131 2.03687 A6 1.99583 -0.00057 0.00000 -0.00253 -0.00253 1.99330 A7 1.88757 -0.00003 0.00000 -0.00018 -0.00018 1.88739 A8 1.90945 0.00020 0.00000 0.00027 0.00027 1.90972 A9 2.03680 -0.00005 0.00000 0.00031 0.00031 2.03711 A10 1.85230 0.00040 0.00000 0.00003 0.00003 1.85233 A11 1.85202 -0.00035 0.00000 0.00005 0.00005 1.85207 A12 1.91605 -0.00013 0.00000 -0.00051 -0.00051 1.91554 A13 1.93290 -0.00002 0.00000 -0.00008 -0.00008 1.93282 A14 1.95257 0.00005 0.00000 0.00024 0.00024 1.95281 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87958 -0.00001 0.00000 -0.00006 -0.00006 1.87952 A17 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A18 1.88156 -0.00002 0.00000 -0.00010 -0.00010 1.88145 A19 1.91929 0.00000 0.00000 -0.00002 -0.00002 1.91927 A20 1.97608 0.00003 0.00000 0.00012 0.00012 1.97619 A21 1.87227 -0.00001 0.00000 -0.00002 -0.00002 1.87225 A22 1.90863 -0.00001 0.00000 -0.00004 -0.00004 1.90859 A23 1.92281 0.00001 0.00000 0.00002 0.00002 1.92284 A24 1.86353 -0.00001 0.00000 -0.00006 -0.00006 1.86347 A25 1.94264 0.00001 0.00000 0.00003 0.00003 1.94267 A26 1.92033 0.00003 0.00000 0.00012 0.00012 1.92045 A27 1.96212 -0.00001 0.00000 -0.00006 -0.00006 1.96206 A28 1.88179 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87992 A30 1.87384 -0.00001 0.00000 -0.00003 -0.00003 1.87381 A31 1.91047 0.00001 0.00000 0.00003 0.00003 1.91050 A32 1.95875 -0.00001 0.00000 -0.00005 -0.00005 1.95870 A33 1.96214 0.00003 0.00000 0.00013 0.00013 1.96227 A34 1.87426 0.00000 0.00000 -0.00001 -0.00001 1.87425 A35 1.87498 -0.00002 0.00000 -0.00007 -0.00007 1.87492 A36 1.87931 -0.00001 0.00000 -0.00004 -0.00004 1.87928 A37 2.10189 0.00000 0.00000 0.00002 0.00002 2.10191 A38 2.13609 0.00000 0.00000 -0.00002 -0.00002 2.13608 A39 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 A40 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 0.00001 0.00001 2.12196 A53 2.09022 0.00000 0.00000 -0.00001 -0.00001 2.09021 A54 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88405 -0.00001 0.00000 -0.00005 -0.00005 1.88400 A60 1.88280 -0.00001 0.00000 -0.00002 -0.00002 1.88277 D1 3.11889 -0.00030 0.00000 -0.00007 -0.00007 3.11882 D2 -0.02254 0.00030 0.00000 0.00006 0.00006 -0.02247 D3 0.00917 -0.00031 0.00000 -0.00009 -0.00009 0.00908 D4 -3.13226 0.00029 0.00000 0.00004 0.00004 -3.13222 D5 2.14984 -0.00005 0.00000 -0.00023 -0.00023 2.14961 D6 -2.06077 -0.00002 0.00000 -0.00011 -0.00011 -2.06088 D7 0.04360 -0.00004 0.00000 -0.00018 -0.00018 0.04342 D8 -1.02240 -0.00004 0.00000 -0.00016 -0.00016 -1.02255 D9 1.05018 -0.00001 0.00000 -0.00003 -0.00003 1.05015 D10 -3.12864 -0.00002 0.00000 -0.00011 -0.00011 -3.12875 D11 -1.39626 0.00111 0.00000 0.00000 0.00000 -1.39626 D12 2.87671 0.00056 0.00000 -0.00008 -0.00008 2.87663 D13 0.68868 0.00060 0.00000 0.00014 0.00014 0.68882 D14 1.74517 0.00052 0.00000 -0.00013 -0.00013 1.74504 D15 -0.26504 -0.00003 0.00000 -0.00021 -0.00021 -0.26525 D16 -2.45308 0.00001 0.00000 0.00001 0.00001 -2.45307 D17 0.96608 0.00008 0.00000 -0.00016 -0.00016 0.96591 D18 3.06308 0.00009 0.00000 -0.00013 -0.00013 3.06295 D19 -1.11275 0.00009 0.00000 -0.00010 -0.00010 -1.11285 D20 -1.06662 -0.00019 0.00000 -0.00011 -0.00011 -1.06672 D21 1.03039 -0.00018 0.00000 -0.00007 -0.00007 1.03032 D22 3.13774 -0.00018 0.00000 -0.00005 -0.00005 3.13770 D23 -3.06099 0.00007 0.00000 0.00006 0.00006 -3.06092 D24 -0.96398 0.00007 0.00000 0.00010 0.00010 -0.96388 D25 1.14337 0.00008 0.00000 0.00012 0.00012 1.14349 D26 1.04435 0.00011 0.00000 -0.00013 -0.00013 1.04422 D27 -1.09641 0.00011 0.00000 -0.00014 -0.00014 -1.09655 D28 3.13545 0.00011 0.00000 -0.00012 -0.00012 3.13533 D29 -3.13492 -0.00023 0.00000 -0.00012 -0.00012 -3.13503 D30 1.00751 -0.00023 0.00000 -0.00013 -0.00013 1.00738 D31 -1.04381 -0.00022 0.00000 -0.00011 -0.00011 -1.04392 D32 -1.14036 -0.00001 0.00000 -0.00030 -0.00030 -1.14067 D33 3.00206 -0.00001 0.00000 -0.00032 -0.00032 3.00174 D34 0.95074 -0.00001 0.00000 -0.00030 -0.00030 0.95044 D35 -3.08336 -0.00009 0.00000 -0.00039 -0.00039 -3.08376 D36 -0.99847 -0.00009 0.00000 -0.00039 -0.00039 -0.99886 D37 1.08901 -0.00009 0.00000 -0.00038 -0.00038 1.08863 D38 -0.90331 -0.00006 0.00000 -0.00029 -0.00029 -0.90359 D39 1.18158 -0.00006 0.00000 -0.00028 -0.00028 1.18130 D40 -3.01412 -0.00006 0.00000 -0.00027 -0.00027 -3.01440 D41 1.13972 -0.00008 0.00000 -0.00037 -0.00037 1.13935 D42 -3.05858 -0.00008 0.00000 -0.00037 -0.00037 -3.05894 D43 -0.97109 -0.00008 0.00000 -0.00036 -0.00036 -0.97145 D44 -2.91414 0.00004 0.00000 0.00018 0.00018 -2.91396 D45 -0.83494 0.00004 0.00000 0.00016 0.00016 -0.83478 D46 1.28678 0.00004 0.00000 0.00017 0.00017 1.28694 D47 1.22238 0.00003 0.00000 0.00015 0.00015 1.22253 D48 -2.98161 0.00003 0.00000 0.00013 0.00013 -2.98148 D49 -0.85989 0.00003 0.00000 0.00014 0.00014 -0.85975 D50 -0.85772 0.00004 0.00000 0.00018 0.00018 -0.85754 D51 1.22148 0.00004 0.00000 0.00016 0.00016 1.22164 D52 -2.93998 0.00004 0.00000 0.00017 0.00017 -2.93982 D53 1.23949 -0.00005 0.00000 -0.00022 -0.00022 1.23928 D54 -1.89994 -0.00006 0.00000 -0.00027 -0.00027 -1.90021 D55 -2.95484 -0.00005 0.00000 -0.00023 -0.00023 -2.95508 D56 0.18891 -0.00007 0.00000 -0.00029 -0.00029 0.18862 D57 -0.88397 -0.00007 0.00000 -0.00031 -0.00031 -0.88428 D58 2.25978 -0.00008 0.00000 -0.00037 -0.00037 2.25942 D59 -3.13658 -0.00001 0.00000 -0.00005 -0.00005 -3.13663 D60 0.00790 -0.00001 0.00000 -0.00005 -0.00005 0.00785 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13871 0.00001 0.00000 0.00005 0.00005 3.13876 D64 -0.00678 0.00002 0.00000 0.00007 0.00007 -0.00672 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13691 0.00000 0.00000 0.00001 0.00001 3.13692 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D71 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D74 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00064 D75 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D76 -3.13875 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00123 0.00000 0.00000 0.00000 0.00000 0.00122 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13939 0.00000 0.00000 -0.00001 -0.00001 -3.13940 D81 3.13907 0.00000 0.00000 0.00001 0.00001 3.13907 D82 0.00134 0.00000 0.00000 -0.00001 -0.00001 0.00133 Item Value Threshold Converged? Maximum Force 0.011239 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029070 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-3.764411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364824 0.689577 0.311074 2 6 0 0.447108 -0.185196 0.952638 3 6 0 1.524103 0.090173 1.989054 4 1 0 2.431623 0.427913 1.460032 5 6 0 1.906427 -1.232105 2.697924 6 1 0 2.210404 -1.991918 1.965967 7 1 0 2.735913 -1.094470 3.398280 8 1 0 1.058759 -1.645044 3.258984 9 14 0 1.135888 1.444112 3.302461 10 6 0 -0.406934 0.964770 4.288134 11 1 0 -0.682234 1.748738 5.003341 12 1 0 -1.254933 0.816957 3.609785 13 1 0 -0.271369 0.033553 4.849956 14 6 0 0.890335 3.169886 2.549023 15 1 0 0.906219 3.922470 3.346609 16 1 0 1.684067 3.428899 1.838295 17 1 0 -0.067584 3.265459 2.026997 18 6 0 2.639990 1.558738 4.455479 19 6 0 3.849956 2.115172 3.996602 20 6 0 4.972470 2.206521 4.820299 21 6 0 4.911951 1.742686 6.136023 22 6 0 3.725014 1.189589 6.617419 23 6 0 2.607066 1.099934 5.784714 24 1 0 1.692808 0.666737 6.183787 25 1 0 3.668272 0.828369 7.641437 26 1 0 5.783910 1.813650 6.781319 27 1 0 5.892869 2.640942 4.437598 28 1 0 3.922392 2.489039 2.976520 29 6 0 -1.384456 0.302648 -0.725152 30 1 0 -2.391297 0.640909 -0.444056 31 1 0 -1.162049 0.762207 -1.698315 32 1 0 -1.420336 -0.783216 -0.866378 33 1 0 -0.282912 1.756867 0.513279 34 1 0 0.325258 -1.243937 0.702280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596719 1.519837 0.000000 4 H 3.034582 2.138142 1.103415 0.000000 5 C 3.814249 2.504327 1.548252 2.136321 0.000000 6 H 4.069507 2.720348 2.192406 2.482033 1.097943 7 H 4.725276 3.470817 2.204036 2.483354 1.094298 8 H 4.020847 2.797231 2.200055 3.068898 1.097200 9 Si 3.430723 2.941212 1.925850 2.471060 2.849795 10 C 3.986792 3.630061 3.127234 4.042744 3.564641 11 H 4.820782 4.628575 4.087136 4.898543 4.571819 12 H 3.419066 3.310843 3.298186 4.285264 3.876124 13 H 4.586998 3.969023 3.378119 4.353535 3.312993 14 C 3.568721 3.741853 3.193722 3.328646 4.520192 15 H 4.613201 4.776484 4.112328 4.254170 5.290638 16 H 3.746231 3.921242 3.345954 3.115741 4.744825 17 H 3.109327 3.650503 3.552091 3.823501 4.957312 18 C 5.192345 4.485524 3.079795 3.208564 3.378745 19 C 5.777526 5.112414 3.679736 3.360461 4.082662 20 C 7.149891 6.415451 4.938229 4.572827 5.072401 21 C 7.929907 7.107674 5.604075 5.453948 5.450053 22 C 7.533046 6.687633 5.241611 5.371373 4.953211 23 C 6.241895 5.446644 4.074243 4.380098 3.931612 24 H 6.222791 5.444490 4.237531 4.787143 3.975232 25 H 8.367757 7.492880 6.090306 6.316600 5.638082 26 H 8.996363 8.151709 6.639437 6.440046 6.402001 27 H 7.745628 7.056083 5.620312 5.073817 5.823974 28 H 5.359373 4.829619 3.532907 2.961480 4.241302 29 C 1.504369 2.531323 3.983940 4.399225 4.990273 30 H 2.163142 3.269518 4.642596 5.189555 5.643638 31 H 2.162981 3.242608 4.611262 4.795976 5.720117 32 H 2.160930 2.674658 4.193570 4.660108 4.896233 33 H 1.089360 2.120749 2.867244 3.167201 4.301143 34 H 2.089912 1.094742 2.207457 2.793929 2.546140 6 7 8 9 10 6 H 0.000000 7 H 1.770054 0.000000 8 H 1.765928 1.770701 0.000000 9 Si 3.840196 3.002275 3.090424 0.000000 10 C 4.580930 3.861320 3.165207 1.892517 0.000000 11 H 5.620098 4.726920 4.194233 2.508257 1.096319 12 H 4.753996 4.430027 3.396716 2.490743 1.095952 13 H 4.310351 3.524705 2.667980 2.522854 1.095987 14 C 5.359735 4.723571 4.869903 1.899016 3.093534 15 H 6.211849 5.340425 5.570293 2.489369 3.370286 16 H 5.447806 4.899061 5.306059 2.526591 4.055358 17 H 5.730006 5.361809 5.186471 2.528332 3.243620 18 C 4.357680 2.857689 3.767773 1.898661 3.108786 19 C 4.866189 3.449765 4.740684 2.880680 4.419223 20 C 5.779543 4.233305 5.708712 4.195767 5.546452 21 C 6.215705 4.503314 5.882275 4.730420 5.684222 22 C 5.835412 4.069165 5.140345 4.213941 4.748589 23 C 4.929474 3.244546 4.038746 2.905925 3.367820 24 H 5.012619 3.456727 3.781642 3.035870 2.844510 25 H 6.503104 4.750893 5.668618 5.061504 5.279257 26 H 7.102106 5.402999 6.833481 5.817484 6.727787 27 H 6.413493 4.999985 6.567148 5.034859 6.520691 28 H 4.902152 3.798308 5.036945 2.993779 4.773551 29 C 5.042834 5.994336 5.063214 4.886383 5.150436 30 H 5.823714 6.638024 5.553465 5.207933 5.141615 31 H 5.690835 6.679568 5.941519 5.545563 6.037284 32 H 4.760820 5.963102 4.889506 5.373499 5.536374 33 H 4.730784 5.056348 4.572961 3.144892 3.859058 34 H 2.389593 3.619670 2.689915 3.826705 4.274674 11 12 13 14 15 11 H 0.000000 12 H 1.771496 0.000000 13 H 1.770366 1.766110 0.000000 14 C 3.242887 3.356139 4.059611 0.000000 15 H 3.161179 3.792632 4.332487 1.096713 0.000000 16 H 4.294163 4.312557 4.941884 1.096464 1.767392 17 H 3.396596 3.148044 4.296027 1.095105 1.766729 18 C 3.372451 4.054117 3.310259 3.048223 3.134132 19 C 4.657096 5.281561 4.695389 3.459374 3.514884 20 C 5.676156 6.494366 5.676312 4.769758 4.653025 21 C 5.707706 6.728248 5.607309 5.574663 5.345857 22 C 4.726704 5.829630 4.520113 5.339366 5.110034 23 C 3.442525 4.441332 3.208789 4.207322 4.099261 24 H 2.864438 3.916278 2.457238 4.485669 4.389545 25 H 5.170448 6.363356 4.893350 6.255583 5.970591 26 H 6.706447 7.784429 6.600402 6.610506 6.327419 27 H 6.659435 7.423158 6.705695 5.373253 5.263009 28 H 5.085138 5.477370 5.208340 3.136825 3.359910 29 C 5.949783 4.367261 5.691503 4.910799 5.910122 30 H 5.815696 4.213780 5.734941 5.111101 6.000950 31 H 6.790851 5.309195 6.648617 5.296138 6.302083 32 H 6.434997 4.756463 5.887590 5.712371 6.730944 33 H 4.507791 3.378847 4.666553 2.741785 3.759206 34 H 5.335753 3.898445 4.380772 4.817842 5.832817 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.355733 4.017634 0.000000 19 C 3.327949 4.533170 1.408618 0.000000 20 C 4.604362 5.858843 2.448097 1.395299 0.000000 21 C 5.633207 6.633152 2.831938 2.417375 1.396401 22 C 5.658622 6.305951 2.446944 2.782265 2.412455 23 C 4.674422 5.095458 1.406574 2.402671 2.783840 24 H 5.149070 5.208766 2.163301 3.396326 3.871204 25 H 6.661553 7.170633 3.426534 3.869586 3.399861 26 H 6.622026 7.677976 3.919023 3.403784 2.158328 27 H 5.009119 6.459724 3.428222 2.155088 1.087344 28 H 2.681229 4.174246 2.167333 1.088848 2.140561 29 C 5.075484 4.252849 6.679286 7.278686 8.647963 30 H 5.439725 4.288824 7.082493 7.800394 9.186384 31 H 5.264906 4.619748 7.277303 7.706023 9.067011 32 H 5.890203 5.156872 7.091767 7.734675 9.063377 33 H 2.901786 2.147919 4.911573 5.416874 6.809673 34 H 4.997228 4.716339 5.224890 5.878746 7.103543 21 22 23 24 25 21 C 0.000000 22 C 1.395163 0.000000 23 C 2.418480 1.396870 0.000000 24 H 3.394530 2.142725 1.087560 0.000000 25 H 2.156151 1.087342 2.155767 2.460351 0.000000 26 H 1.087086 2.157631 3.405136 4.290638 2.487269 27 H 2.157247 3.399654 3.871167 4.958546 4.301028 28 H 3.393926 3.870876 3.397888 4.310265 4.958211 29 C 9.423066 8.989254 7.677647 7.572024 9.788067 30 H 9.891855 9.358138 7.999494 7.785171 10.105876 31 H 9.961509 9.654919 8.385463 8.383725 10.515101 32 H 9.773007 9.293751 8.000202 7.842120 10.043608 33 H 7.655198 7.324330 6.047442 6.102992 8.202719 34 H 7.712537 7.243566 6.044130 5.963873 7.976346 26 27 28 29 30 26 H 0.000000 27 H 2.487833 0.000000 28 H 4.289277 2.457764 0.000000 29 C 10.488837 9.223940 6.829737 0.000000 30 H 10.973394 9.821308 7.414755 1.098711 0.000000 31 H 11.011633 9.536820 7.119520 1.098956 1.760378 32 H 10.822760 9.661262 7.349847 1.095598 1.774614 33 H 8.723410 7.370356 4.928307 2.204963 2.570436 34 H 8.723556 7.748753 5.660975 2.711570 3.499487 31 32 33 34 31 H 0.000000 32 H 1.774025 0.000000 33 H 2.579414 3.106318 0.000000 34 H 3.464037 2.391663 3.067641 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637677 0.3020053 0.2979940 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5464924884 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000264 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936960930 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011293354 -0.011123787 0.007126551 2 6 -0.012000088 0.011410310 -0.006445807 3 6 0.000532924 -0.001343262 -0.001243177 4 1 -0.000466148 0.001437859 0.000058071 5 6 -0.000107689 -0.000061238 -0.000106091 6 1 0.000001410 -0.000022658 -0.000010473 7 1 -0.000002105 0.000052274 -0.000053465 8 1 0.000021726 0.000022270 -0.000001339 9 14 -0.000163635 0.000103803 -0.000030908 10 6 -0.000030208 -0.000038601 -0.000061909 11 1 0.000079939 -0.000052591 0.000089859 12 1 0.000009742 0.000107236 -0.000002009 13 1 -0.000039339 -0.000071160 -0.000082753 14 6 -0.000000706 -0.000039650 -0.000041490 15 1 0.000053420 -0.000006868 -0.000002228 16 1 -0.000026502 -0.000017530 -0.000038735 17 1 -0.000028903 -0.000021360 0.000036493 18 6 -0.000024501 -0.000009025 0.000026372 19 6 0.000025742 -0.000061505 -0.000024336 20 6 -0.000000132 0.000009541 0.000000684 21 6 0.000003835 0.000001309 0.000002633 22 6 -0.000004561 0.000002181 0.000007653 23 6 -0.000040269 0.000089593 0.000041969 24 1 0.000002803 -0.000013796 -0.000005208 25 1 -0.000001310 -0.000002741 0.000000155 26 1 -0.000002193 0.000001805 0.000002049 27 1 -0.000002102 0.000002405 0.000002583 28 1 0.000000284 -0.000001763 -0.000001347 29 6 0.000823316 -0.000566598 0.000727070 30 1 0.000025942 0.000006692 0.000124757 31 1 0.000081673 0.000067842 0.000014900 32 1 -0.000025328 0.000000948 -0.000074660 33 1 0.000464729 -0.000578844 0.000300567 34 1 -0.000455117 0.000716909 -0.000336431 ------------------------------------------------------------------- Cartesian Forces: Max 0.012000088 RMS 0.002479171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019352824 RMS 0.001477547 Search for a local minimum. Step number 120 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847098 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84018 R3 2.05859 -0.00048 0.00000 -0.00123 -0.00123 2.05736 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08515 0.00003 0.00000 0.00007 0.00007 2.08522 R7 2.92577 -0.00009 0.00000 -0.00023 -0.00023 2.92555 R8 3.63933 -0.00004 0.00000 -0.00011 -0.00011 3.63922 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06792 -0.00003 0.00000 -0.00008 -0.00008 2.06785 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57634 -0.00004 0.00000 -0.00009 -0.00009 3.57625 R13 3.58862 -0.00006 0.00000 -0.00015 -0.00015 3.58847 R14 3.58795 0.00000 0.00000 0.00001 0.00001 3.58796 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07105 -0.00002 0.00000 -0.00006 -0.00006 2.07099 R17 2.07112 0.00001 0.00000 0.00003 0.00003 2.07114 R18 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07247 R19 2.07202 0.00000 0.00000 0.00001 0.00001 2.07203 R20 2.06945 0.00001 0.00000 0.00001 0.00001 2.06946 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65804 0.00001 0.00000 0.00002 0.00002 2.65806 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05762 0.00000 0.00000 0.00001 0.00001 2.05763 R25 2.63882 0.00000 0.00000 0.00001 0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 0.00001 0.00000 0.00003 0.00003 2.07629 R33 2.07673 0.00003 0.00000 0.00008 0.00008 2.07680 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17271 -0.00082 0.00000 -0.00212 -0.00212 2.17058 A2 2.09389 -0.00025 0.00000 -0.00064 -0.00064 2.09325 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01896 A4 2.25302 -0.00047 0.00000 -0.00122 -0.00122 2.25179 A5 2.03687 -0.00051 0.00000 -0.00131 -0.00131 2.03556 A6 1.99330 0.00098 0.00000 0.00253 0.00253 1.99583 A7 1.88739 0.00007 0.00000 0.00016 0.00016 1.88755 A8 1.90972 0.00004 0.00000 -0.00025 -0.00025 1.90946 A9 2.03711 -0.00025 0.00000 -0.00034 -0.00034 2.03677 A10 1.85233 0.00039 0.00000 -0.00001 -0.00001 1.85232 A11 1.85207 -0.00039 0.00000 -0.00007 -0.00007 1.85199 A12 1.91554 0.00020 0.00000 0.00054 0.00054 1.91608 A13 1.93282 0.00003 0.00000 0.00008 0.00008 1.93290 A14 1.95281 -0.00009 0.00000 -0.00024 -0.00024 1.95257 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87952 0.00002 0.00000 0.00006 0.00006 1.87958 A17 1.86957 0.00000 0.00000 -0.00001 -0.00001 1.86956 A18 1.88145 0.00004 0.00000 0.00010 0.00010 1.88155 A19 1.91927 0.00002 0.00000 0.00004 0.00004 1.91931 A20 1.97619 -0.00006 0.00000 -0.00017 -0.00017 1.97603 A21 1.87225 0.00001 0.00000 0.00003 0.00003 1.87229 A22 1.90859 0.00003 0.00000 0.00008 0.00008 1.90866 A23 1.92284 -0.00002 0.00000 -0.00005 -0.00005 1.92279 A24 1.86347 0.00002 0.00000 0.00006 0.00006 1.86353 A25 1.94267 -0.00001 0.00000 -0.00002 -0.00002 1.94266 A26 1.92045 -0.00004 0.00000 -0.00011 -0.00011 1.92034 A27 1.96206 0.00001 0.00000 0.00003 0.00003 1.96209 A28 1.88172 0.00003 0.00000 0.00007 0.00007 1.88179 A29 1.87992 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87381 0.00001 0.00000 0.00003 0.00003 1.87385 A31 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A32 1.95870 0.00001 0.00000 0.00002 0.00002 1.95872 A33 1.96227 -0.00005 0.00000 -0.00012 -0.00012 1.96214 A34 1.87425 0.00000 0.00000 0.00000 0.00000 1.87425 A35 1.87492 0.00003 0.00000 0.00007 0.00007 1.87499 A36 1.87928 0.00001 0.00000 0.00004 0.00004 1.87931 A37 2.10191 0.00000 0.00000 -0.00001 -0.00001 2.10190 A38 2.13608 0.00000 0.00000 0.00000 0.00000 2.13608 A39 2.04520 0.00000 0.00000 0.00001 0.00001 2.04521 A40 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12196 0.00000 0.00000 -0.00001 -0.00001 2.12195 A53 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A54 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88400 0.00002 0.00000 0.00005 0.00005 1.88405 A60 1.88277 0.00001 0.00000 0.00003 0.00003 1.88280 D1 3.11882 -0.00027 0.00000 0.00004 0.00004 3.11886 D2 -0.02247 0.00029 0.00000 0.00000 0.00000 -0.02247 D3 0.00908 -0.00028 0.00000 0.00002 0.00002 0.00910 D4 -3.13222 0.00028 0.00000 -0.00002 -0.00002 -3.13224 D5 2.14961 0.00000 0.00000 0.00000 0.00000 2.14960 D6 -2.06088 -0.00005 0.00000 -0.00013 -0.00013 -2.06101 D7 0.04342 -0.00002 0.00000 -0.00005 -0.00005 0.04336 D8 -1.02255 -0.00001 0.00000 -0.00003 -0.00003 -1.02259 D9 1.05015 -0.00006 0.00000 -0.00016 -0.00016 1.04998 D10 -3.12875 -0.00003 0.00000 -0.00008 -0.00008 -3.12883 D11 -1.39626 0.00112 0.00000 0.00000 0.00000 -1.39626 D12 2.87663 0.00060 0.00000 0.00006 0.00006 2.87669 D13 0.68882 0.00050 0.00000 -0.00020 -0.00020 0.68861 D14 1.74504 0.00057 0.00000 0.00004 0.00004 1.74508 D15 -0.26525 0.00005 0.00000 0.00010 0.00010 -0.26516 D16 -2.45307 -0.00005 0.00000 -0.00016 -0.00016 -2.45323 D17 0.96591 0.00015 0.00000 0.00009 0.00009 0.96601 D18 3.06295 0.00014 0.00000 0.00006 0.00006 3.06302 D19 -1.11285 0.00013 0.00000 0.00004 0.00004 -1.11282 D20 -1.06672 -0.00015 0.00000 0.00004 0.00004 -1.06669 D21 1.03032 -0.00017 0.00000 0.00001 0.00001 1.03033 D22 3.13770 -0.00018 0.00000 -0.00002 -0.00002 3.13768 D23 -3.06092 0.00000 0.00000 -0.00013 -0.00013 -3.06106 D24 -0.96388 -0.00001 0.00000 -0.00016 -0.00016 -0.96405 D25 1.14349 -0.00002 0.00000 -0.00019 -0.00019 1.14330 D26 1.04422 0.00011 0.00000 -0.00009 -0.00009 1.04413 D27 -1.09655 0.00010 0.00000 -0.00010 -0.00010 -1.09665 D28 3.13533 0.00010 0.00000 -0.00010 -0.00010 3.13523 D29 -3.13503 -0.00026 0.00000 -0.00015 -0.00015 -3.13519 D30 1.00738 -0.00026 0.00000 -0.00016 -0.00016 1.00721 D31 -1.04392 -0.00026 0.00000 -0.00017 -0.00017 -1.04409 D32 -1.14067 0.00008 0.00000 0.00006 0.00006 -1.14061 D33 3.00174 0.00008 0.00000 0.00005 0.00005 3.00179 D34 0.95044 0.00008 0.00000 0.00005 0.00005 0.95049 D35 -3.08376 -0.00005 0.00000 -0.00014 -0.00014 -3.08390 D36 -0.99886 -0.00005 0.00000 -0.00013 -0.00013 -0.99899 D37 1.08863 -0.00005 0.00000 -0.00014 -0.00014 1.08849 D38 -0.90359 -0.00010 0.00000 -0.00027 -0.00027 -0.90386 D39 1.18130 -0.00010 0.00000 -0.00026 -0.00026 1.18104 D40 -3.01440 -0.00010 0.00000 -0.00027 -0.00027 -3.01467 D41 1.13935 -0.00007 0.00000 -0.00018 -0.00018 1.13917 D42 -3.05894 -0.00006 0.00000 -0.00017 -0.00017 -3.05911 D43 -0.97145 -0.00007 0.00000 -0.00018 -0.00018 -0.97163 D44 -2.91396 0.00003 0.00000 0.00008 0.00008 -2.91389 D45 -0.83478 0.00004 0.00000 0.00009 0.00009 -0.83469 D46 1.28694 0.00003 0.00000 0.00007 0.00007 1.28701 D47 1.22253 0.00003 0.00000 0.00008 0.00008 1.22262 D48 -2.98148 0.00004 0.00000 0.00010 0.00010 -2.98137 D49 -0.85975 0.00003 0.00000 0.00008 0.00008 -0.85967 D50 -0.85754 0.00003 0.00000 0.00007 0.00007 -0.85747 D51 1.22164 0.00003 0.00000 0.00008 0.00008 1.22173 D52 -2.93982 0.00002 0.00000 0.00006 0.00006 -2.93976 D53 1.23928 -0.00008 0.00000 -0.00021 -0.00021 1.23906 D54 -1.90021 -0.00009 0.00000 -0.00024 -0.00024 -1.90045 D55 -2.95508 -0.00007 0.00000 -0.00017 -0.00017 -2.95525 D56 0.18862 -0.00008 0.00000 -0.00020 -0.00020 0.18842 D57 -0.88428 -0.00003 0.00000 -0.00007 -0.00007 -0.88435 D58 2.25942 -0.00004 0.00000 -0.00010 -0.00010 2.25932 D59 -3.13663 -0.00001 0.00000 -0.00003 -0.00003 -3.13666 D60 0.00785 -0.00001 0.00000 -0.00003 -0.00003 0.00782 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13876 0.00001 0.00000 0.00003 0.00003 3.13880 D64 -0.00672 0.00001 0.00000 0.00004 0.00004 -0.00668 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13692 0.00000 0.00000 0.00001 0.00001 3.13693 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D71 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D74 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D75 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D76 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13876 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13940 0.00000 0.00000 -0.00001 -0.00001 -3.13940 D81 3.13907 0.00000 0.00000 0.00000 0.00000 3.13908 D82 0.00133 0.00000 0.00000 0.00000 0.00000 0.00132 Item Value Threshold Converged? Maximum Force 0.019353 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029101 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.359251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352144 0.681646 0.323781 2 6 0 0.443146 -0.178693 0.950192 3 6 0 1.519978 0.094210 1.985200 4 1 0 2.427446 0.432175 1.456157 5 6 0 1.901737 -1.229446 2.691535 6 1 0 2.204744 -1.988314 1.958152 7 1 0 2.731744 -1.093357 3.391512 8 1 0 1.054159 -1.642696 3.252442 9 14 0 1.133120 1.446777 3.300337 10 6 0 -0.409578 0.967293 4.286042 11 1 0 -0.683986 1.750551 5.002376 12 1 0 -1.257886 0.820988 3.607799 13 1 0 -0.274473 0.035245 4.846624 14 6 0 0.888435 3.173420 2.548805 15 1 0 0.905161 3.925162 3.347155 16 1 0 1.682032 3.432644 1.837992 17 1 0 -0.069668 3.270050 2.027295 18 6 0 2.637696 1.559112 4.452968 19 6 0 3.847927 2.115121 3.994236 20 6 0 4.970780 2.204836 4.817654 21 6 0 4.910355 1.739740 6.132945 22 6 0 3.723165 1.187025 6.614193 23 6 0 2.604869 1.099008 5.781769 24 1 0 1.690428 0.666076 6.180710 25 1 0 3.666502 0.824832 7.637871 26 1 0 5.782579 1.809430 6.778021 27 1 0 5.891370 2.638963 4.435079 28 1 0 3.920298 2.489947 2.974499 29 6 0 -1.371470 0.295931 -0.711151 30 1 0 -2.377969 0.634177 -0.428746 31 1 0 -1.149409 0.756560 -1.683932 32 1 0 -1.407748 -0.789777 -0.853581 33 1 0 -0.267960 1.747580 0.528678 34 1 0 0.318495 -1.235588 0.696803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571038 1.518317 0.000000 4 H 3.011750 2.136963 1.103452 0.000000 5 C 3.786623 2.502768 1.548133 2.136238 0.000000 6 H 4.041972 2.719180 2.192383 2.482007 1.097973 7 H 4.698082 3.469054 2.203725 2.483031 1.094257 8 H 3.994660 2.795889 2.199938 3.068818 1.097169 9 Si 3.413403 2.939626 1.925794 2.470971 2.850190 10 C 3.972959 3.628818 3.127193 4.042686 3.565150 11 H 4.810605 4.627376 4.087086 4.898448 4.572344 12 H 3.409480 3.309947 3.298114 4.285138 3.876472 13 H 4.569462 3.967737 3.378059 4.353526 3.313570 14 C 3.563524 3.740389 3.193436 3.328192 4.520220 15 H 4.608904 4.774989 4.112070 4.253726 5.290840 16 H 3.741483 3.919794 3.345605 3.115165 4.744670 17 H 3.111525 3.649241 3.551719 3.822998 4.957128 18 C 5.172936 4.483911 3.079790 3.208592 3.379398 19 C 5.759140 5.110805 3.679627 3.360345 4.082991 20 C 7.130816 6.413888 4.938176 4.572805 5.072840 21 C 7.909478 7.106143 5.604125 5.454072 5.450793 22 C 7.512180 6.686152 5.241742 5.371594 4.954209 23 C 6.221555 5.445155 4.074377 4.380304 3.932638 24 H 6.202899 5.443131 4.237734 4.787411 3.976430 25 H 8.346612 7.491472 6.090490 6.316885 5.639211 26 H 8.975742 8.150201 6.639494 6.440185 6.402739 27 H 7.727570 7.054557 5.620209 5.073723 5.824235 28 H 5.343222 4.828048 3.532677 2.961148 4.241290 29 C 1.502959 2.505625 3.958721 4.375792 4.961747 30 H 2.161600 3.243596 4.616566 5.165818 5.614724 31 H 2.161517 3.217070 4.585506 4.770669 5.691962 32 H 2.159992 2.655715 4.172731 4.640772 4.869686 33 H 1.088708 2.096157 2.837571 3.139383 4.271794 34 H 2.065113 1.093970 2.207235 2.793873 2.546693 6 7 8 9 10 6 H 0.000000 7 H 1.770084 0.000000 8 H 1.765923 1.770708 0.000000 9 Si 3.840532 3.002697 3.090852 0.000000 10 C 4.581415 3.861913 3.165896 1.892468 0.000000 11 H 5.620602 4.727569 4.194942 2.508204 1.096324 12 H 4.754294 4.430422 3.397288 2.490592 1.095922 13 H 4.310984 3.525399 2.668739 2.522844 1.096001 14 C 5.359574 4.723698 4.870066 1.898939 3.093514 15 H 6.211879 5.340777 5.570656 2.489287 3.370317 16 H 5.447426 4.898979 5.306031 2.526544 4.055334 17 H 5.729583 5.361745 5.186429 2.528173 3.243481 18 C 4.358415 2.858517 3.768345 1.898664 3.108696 19 C 4.866607 3.450140 4.740948 2.880687 4.419164 20 C 5.780157 4.233821 5.709056 4.195777 5.546385 21 C 6.216720 4.504246 5.882892 4.730433 5.684137 22 C 5.836703 4.070471 5.141234 4.213959 4.748488 23 C 4.930690 3.245903 4.039695 2.905941 3.367706 24 H 5.014011 3.458261 3.782859 3.035891 2.844385 25 H 6.504593 4.752346 5.669658 5.061526 5.279156 26 H 7.103161 5.403907 6.834094 5.817497 6.727701 27 H 6.413897 5.000248 6.567332 5.034868 6.520633 28 H 4.902133 3.798239 5.036937 2.993783 4.773515 29 C 5.013209 5.966433 5.035078 4.867181 5.133021 30 H 5.794480 6.609683 5.524020 5.185954 5.120035 31 H 5.661224 6.651742 5.914383 5.525330 6.019332 32 H 4.732064 5.937033 4.862908 5.358471 5.522623 33 H 4.702613 5.026427 4.545421 3.120192 3.840142 34 H 2.390717 3.620145 2.690395 3.825844 4.273805 11 12 13 14 15 11 H 0.000000 12 H 1.771523 0.000000 13 H 1.770377 1.766120 0.000000 14 C 3.243004 3.355905 4.059615 0.000000 15 H 3.161340 3.792440 4.332597 1.096704 0.000000 16 H 4.294275 4.312317 4.941872 1.096470 1.767392 17 H 3.396670 3.147660 4.295874 1.095112 1.766775 18 C 3.372249 4.053972 3.310266 3.048236 3.134118 19 C 4.656982 5.281424 4.695384 3.459460 3.514944 20 C 5.675991 6.494233 5.676324 4.769840 4.653080 21 C 5.707447 6.728124 5.607349 5.574705 5.345865 22 C 4.726362 5.829516 4.520178 5.339368 5.109998 23 C 3.442169 4.441206 3.208847 4.207302 4.099208 24 H 2.863983 3.916174 2.457350 4.485611 4.389455 25 H 5.170062 6.363261 4.893444 6.255567 5.970536 26 H 6.706179 7.784309 6.600447 6.610551 6.327430 27 H 6.659310 7.423024 6.705695 5.373364 5.263095 28 H 5.085117 5.477233 5.208312 3.136964 3.360025 29 C 5.935734 4.352231 5.670999 4.900452 5.901204 30 H 5.797668 4.193231 5.710775 5.097348 5.988902 31 H 6.775792 5.293235 6.628271 5.283000 6.290718 32 H 6.424121 4.745622 5.870035 5.705753 6.725056 33 H 4.493001 3.364448 4.645083 2.729685 3.749918 34 H 5.334787 3.897227 4.380370 4.816024 5.831113 16 17 18 19 20 16 H 0.000000 17 H 1.769385 0.000000 18 C 3.355818 4.017588 0.000000 19 C 3.328116 4.533240 1.408631 0.000000 20 C 4.604537 5.858916 2.448110 1.395301 0.000000 21 C 5.633348 6.633162 2.831948 2.417382 1.396408 22 C 5.658721 6.305887 2.446955 2.782283 2.412475 23 C 4.674491 5.095356 1.406587 2.402697 2.783866 24 H 5.149093 5.208596 2.163312 3.396351 3.871229 25 H 6.661637 7.170539 3.426547 3.869604 3.399879 26 H 6.622174 7.677994 3.919033 3.403789 2.158332 27 H 5.009323 6.459850 3.428236 2.155090 1.087344 28 H 2.681447 4.174396 2.167347 1.088851 2.140566 29 C 5.065667 4.247253 6.658615 7.258941 8.627616 30 H 5.427074 4.278811 7.059995 7.779315 9.164922 31 H 5.251899 4.610497 7.255880 7.685093 9.045709 32 H 5.883889 5.154814 7.074062 7.717634 9.045233 33 H 2.890712 2.145480 4.886553 5.393116 6.785927 34 H 4.995391 4.713985 5.224730 5.878537 7.103639 21 22 23 24 25 21 C 0.000000 22 C 1.395175 0.000000 23 C 2.418497 1.396876 0.000000 24 H 3.394549 2.142736 1.087559 0.000000 25 H 2.156161 1.087342 2.155772 2.460364 0.000000 26 H 1.087085 2.157641 3.405152 4.290657 2.487280 27 H 2.157254 3.399673 3.871192 4.958571 4.301046 28 H 3.393936 3.870896 3.397915 4.310291 4.958231 29 C 9.401466 8.967164 7.655992 7.550495 9.765607 30 H 9.869028 9.334478 7.975916 7.761300 10.081780 31 H 9.939364 9.632558 8.363526 8.362144 10.492554 32 H 9.753380 9.273708 7.981007 7.823008 10.022960 33 H 7.630387 7.299096 6.022355 6.078684 8.177535 34 H 7.712936 7.244055 6.044395 5.964206 7.977023 26 27 28 29 30 26 H 0.000000 27 H 2.487838 0.000000 28 H 4.289285 2.457768 0.000000 29 C 10.467033 9.204474 6.811794 0.000000 30 H 10.950491 9.800915 7.395548 1.098727 0.000000 31 H 10.989342 9.516213 7.099827 1.098997 1.760633 32 H 10.802686 9.643822 7.334770 1.095611 1.774672 33 H 8.698686 7.347917 4.906593 2.205039 2.570693 34 H 8.724079 7.748792 5.660432 2.680274 3.468977 31 32 33 34 31 H 0.000000 32 H 1.774086 0.000000 33 H 2.579674 3.106113 0.000000 34 H 3.433846 2.362701 3.044912 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2645602 0.3029595 0.2989488 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6374592077 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000299 -0.000737 Rot= 1.000000 0.000062 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937186524 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004975720 0.006702723 -0.005817047 2 6 0.004284224 -0.006545288 0.006482220 3 6 0.001581473 -0.001769298 -0.000355977 4 1 -0.000478628 0.001371839 0.000083499 5 6 0.000119322 0.000056021 0.000061604 6 1 -0.000018259 0.000008468 -0.000000305 7 1 0.000018131 -0.000032764 0.000012236 8 1 -0.000001181 -0.000002225 0.000015246 9 14 0.000053760 -0.000040961 0.000027023 10 6 -0.000020039 -0.000023942 -0.000043369 11 1 0.000059354 -0.000058573 0.000079824 12 1 -0.000050055 0.000109130 0.000017891 13 1 -0.000036477 -0.000062923 -0.000101607 14 6 -0.000024661 0.000005849 -0.000007566 15 1 0.000048059 0.000011645 -0.000004853 16 1 -0.000032537 -0.000023600 -0.000036311 17 1 -0.000020734 0.000035979 0.000047652 18 6 -0.000029558 0.000007307 0.000040203 19 6 0.000016020 -0.000060650 -0.000015680 20 6 -0.000005398 0.000004947 0.000005252 21 6 -0.000004938 -0.000001311 0.000001009 22 6 -0.000000973 0.000003973 -0.000000930 23 6 -0.000030251 0.000098797 0.000028935 24 1 0.000002726 -0.000014098 -0.000004368 25 1 -0.000000700 -0.000003013 0.000000370 26 1 -0.000002272 0.000001722 0.000002563 27 1 -0.000001579 0.000002142 0.000002744 28 1 0.000000310 -0.000003627 0.000000927 29 6 -0.000486885 0.000328855 -0.000411993 30 1 -0.000021200 -0.000047774 -0.000051025 31 1 -0.000072326 0.000003384 0.000002566 32 1 0.000053289 0.000004328 0.000004577 33 1 -0.000225532 0.000343900 -0.000217856 34 1 0.000303236 -0.000410962 0.000152549 ------------------------------------------------------------------- Cartesian Forces: Max 0.006702723 RMS 0.001454358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011238171 RMS 0.000865125 Search for a local minimum. Step number 121 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845841 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84285 R3 2.05736 0.00028 0.00000 0.00123 0.00123 2.05859 R4 2.86920 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08522 -0.00002 0.00000 -0.00007 -0.00007 2.08515 R7 2.92555 0.00005 0.00000 0.00022 0.00022 2.92576 R8 3.63922 0.00002 0.00000 0.00011 0.00011 3.63933 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06785 0.00002 0.00000 0.00008 0.00008 2.06792 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57625 0.00002 0.00000 0.00009 0.00009 3.57633 R13 3.58847 0.00003 0.00000 0.00015 0.00015 3.58863 R14 3.58796 0.00000 0.00000 -0.00001 -0.00001 3.58794 R15 2.07175 0.00000 0.00000 -0.00001 -0.00001 2.07174 R16 2.07099 0.00001 0.00000 0.00005 0.00005 2.07105 R17 2.07114 -0.00001 0.00000 -0.00002 -0.00002 2.07112 R18 2.07247 0.00000 0.00000 0.00002 0.00002 2.07249 R19 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07202 R20 2.06946 0.00000 0.00000 -0.00001 -0.00001 2.06945 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65806 -0.00001 0.00000 -0.00003 -0.00003 2.65804 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R25 2.63883 0.00000 0.00000 -0.00001 -0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 -0.00001 0.00000 -0.00003 -0.00003 2.07626 R33 2.07680 -0.00002 0.00000 -0.00008 -0.00008 2.07673 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17058 0.00048 0.00000 0.00213 0.00213 2.17271 A2 2.09325 0.00014 0.00000 0.00064 0.00064 2.09389 A3 2.01896 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25179 0.00027 0.00000 0.00122 0.00122 2.25301 A5 2.03556 0.00029 0.00000 0.00131 0.00131 2.03687 A6 1.99583 -0.00057 0.00000 -0.00253 -0.00253 1.99331 A7 1.88755 -0.00003 0.00000 -0.00018 -0.00018 1.88738 A8 1.90946 0.00020 0.00000 0.00027 0.00027 1.90973 A9 2.03677 -0.00005 0.00000 0.00031 0.00031 2.03708 A10 1.85232 0.00039 0.00000 0.00003 0.00003 1.85235 A11 1.85199 -0.00035 0.00000 0.00005 0.00005 1.85204 A12 1.91608 -0.00013 0.00000 -0.00051 -0.00051 1.91557 A13 1.93290 -0.00002 0.00000 -0.00008 -0.00008 1.93282 A14 1.95257 0.00005 0.00000 0.00024 0.00024 1.95281 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87958 -0.00001 0.00000 -0.00006 -0.00006 1.87953 A17 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A18 1.88155 -0.00002 0.00000 -0.00010 -0.00010 1.88145 A19 1.91931 0.00000 0.00000 -0.00002 -0.00002 1.91930 A20 1.97603 0.00003 0.00000 0.00012 0.00012 1.97615 A21 1.87229 -0.00001 0.00000 -0.00002 -0.00002 1.87226 A22 1.90866 -0.00001 0.00000 -0.00004 -0.00004 1.90862 A23 1.92279 0.00001 0.00000 0.00002 0.00002 1.92281 A24 1.86353 -0.00001 0.00000 -0.00006 -0.00006 1.86347 A25 1.94266 0.00001 0.00000 0.00003 0.00003 1.94269 A26 1.92034 0.00003 0.00000 0.00012 0.00012 1.92046 A27 1.96209 -0.00001 0.00000 -0.00006 -0.00006 1.96203 A28 1.88179 -0.00002 0.00000 -0.00007 -0.00007 1.88172 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87385 -0.00001 0.00000 -0.00003 -0.00003 1.87382 A31 1.91049 0.00001 0.00000 0.00003 0.00003 1.91052 A32 1.95872 -0.00001 0.00000 -0.00005 -0.00005 1.95867 A33 1.96214 0.00003 0.00000 0.00013 0.00013 1.96227 A34 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87425 A35 1.87499 -0.00002 0.00000 -0.00007 -0.00007 1.87492 A36 1.87931 -0.00001 0.00000 -0.00004 -0.00004 1.87927 A37 2.10190 0.00000 0.00000 0.00002 0.00002 2.10191 A38 2.13608 0.00000 0.00000 -0.00002 -0.00002 2.13606 A39 2.04521 0.00000 0.00000 0.00000 0.00000 2.04520 A40 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09513 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 0.00001 0.00001 2.12196 A53 2.09021 0.00000 0.00000 -0.00001 -0.00001 2.09021 A54 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88405 -0.00001 0.00000 -0.00005 -0.00005 1.88399 A60 1.88280 -0.00001 0.00000 -0.00002 -0.00002 1.88278 D1 3.11886 -0.00030 0.00000 -0.00007 -0.00007 3.11880 D2 -0.02247 0.00030 0.00000 0.00006 0.00006 -0.02241 D3 0.00910 -0.00030 0.00000 -0.00009 -0.00009 0.00901 D4 -3.13224 0.00029 0.00000 0.00004 0.00004 -3.13220 D5 2.14960 -0.00005 0.00000 -0.00023 -0.00023 2.14937 D6 -2.06101 -0.00002 0.00000 -0.00010 -0.00010 -2.06111 D7 0.04336 -0.00004 0.00000 -0.00018 -0.00018 0.04319 D8 -1.02259 -0.00004 0.00000 -0.00016 -0.00016 -1.02275 D9 1.04998 -0.00001 0.00000 -0.00003 -0.00003 1.04995 D10 -3.12883 -0.00002 0.00000 -0.00010 -0.00010 -3.12893 D11 -1.39626 0.00111 0.00000 0.00000 0.00000 -1.39626 D12 2.87669 0.00056 0.00000 -0.00008 -0.00008 2.87660 D13 0.68861 0.00060 0.00000 0.00014 0.00014 0.68875 D14 1.74508 0.00052 0.00000 -0.00013 -0.00013 1.74495 D15 -0.26516 -0.00003 0.00000 -0.00021 -0.00021 -0.26536 D16 -2.45323 0.00001 0.00000 0.00001 0.00001 -2.45322 D17 0.96601 0.00008 0.00000 -0.00016 -0.00016 0.96584 D18 3.06302 0.00009 0.00000 -0.00013 -0.00013 3.06289 D19 -1.11282 0.00009 0.00000 -0.00010 -0.00010 -1.11292 D20 -1.06669 -0.00019 0.00000 -0.00011 -0.00011 -1.06679 D21 1.03033 -0.00018 0.00000 -0.00007 -0.00007 1.03026 D22 3.13768 -0.00018 0.00000 -0.00005 -0.00005 3.13763 D23 -3.06106 0.00007 0.00000 0.00006 0.00006 -3.06099 D24 -0.96405 0.00007 0.00000 0.00010 0.00010 -0.96394 D25 1.14330 0.00008 0.00000 0.00012 0.00012 1.14343 D26 1.04413 0.00011 0.00000 -0.00013 -0.00013 1.04401 D27 -1.09665 0.00011 0.00000 -0.00014 -0.00014 -1.09679 D28 3.13523 0.00011 0.00000 -0.00012 -0.00012 3.13511 D29 -3.13519 -0.00023 0.00000 -0.00012 -0.00012 -3.13530 D30 1.00721 -0.00023 0.00000 -0.00013 -0.00013 1.00708 D31 -1.04409 -0.00022 0.00000 -0.00011 -0.00011 -1.04420 D32 -1.14061 -0.00001 0.00000 -0.00030 -0.00030 -1.14091 D33 3.00179 -0.00001 0.00000 -0.00032 -0.00032 3.00148 D34 0.95049 -0.00001 0.00000 -0.00029 -0.00029 0.95020 D35 -3.08390 -0.00009 0.00000 -0.00039 -0.00039 -3.08429 D36 -0.99899 -0.00009 0.00000 -0.00039 -0.00039 -0.99938 D37 1.08849 -0.00009 0.00000 -0.00038 -0.00038 1.08811 D38 -0.90386 -0.00006 0.00000 -0.00028 -0.00028 -0.90415 D39 1.18104 -0.00006 0.00000 -0.00028 -0.00028 1.18076 D40 -3.01467 -0.00006 0.00000 -0.00027 -0.00027 -3.01494 D41 1.13917 -0.00008 0.00000 -0.00037 -0.00037 1.13881 D42 -3.05911 -0.00008 0.00000 -0.00036 -0.00036 -3.05947 D43 -0.97163 -0.00008 0.00000 -0.00036 -0.00036 -0.97199 D44 -2.91389 0.00004 0.00000 0.00018 0.00018 -2.91371 D45 -0.83469 0.00004 0.00000 0.00016 0.00016 -0.83453 D46 1.28701 0.00004 0.00000 0.00017 0.00017 1.28718 D47 1.22262 0.00003 0.00000 0.00015 0.00015 1.22277 D48 -2.98137 0.00003 0.00000 0.00013 0.00013 -2.98124 D49 -0.85967 0.00003 0.00000 0.00014 0.00014 -0.85954 D50 -0.85747 0.00004 0.00000 0.00018 0.00018 -0.85729 D51 1.22173 0.00004 0.00000 0.00016 0.00016 1.22188 D52 -2.93976 0.00004 0.00000 0.00017 0.00017 -2.93959 D53 1.23906 -0.00005 0.00000 -0.00021 -0.00021 1.23885 D54 -1.90045 -0.00006 0.00000 -0.00027 -0.00027 -1.90072 D55 -2.95525 -0.00005 0.00000 -0.00023 -0.00023 -2.95548 D56 0.18842 -0.00006 0.00000 -0.00029 -0.00029 0.18813 D57 -0.88435 -0.00007 0.00000 -0.00031 -0.00031 -0.88466 D58 2.25932 -0.00008 0.00000 -0.00036 -0.00036 2.25895 D59 -3.13666 -0.00001 0.00000 -0.00005 -0.00005 -3.13671 D60 0.00782 -0.00001 0.00000 -0.00005 -0.00005 0.00777 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13880 0.00001 0.00000 0.00005 0.00005 3.13884 D64 -0.00668 0.00001 0.00000 0.00006 0.00006 -0.00662 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13693 0.00000 0.00000 0.00001 0.00001 3.13694 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14132 0.00000 0.00000 0.00000 0.00000 3.14131 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00313 D71 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13933 0.00000 0.00000 0.00000 0.00000 3.13934 D74 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D75 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D76 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13940 0.00000 0.00000 -0.00001 -0.00001 -3.13942 D81 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D82 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 Item Value Threshold Converged? Maximum Force 0.011238 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029067 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-3.758181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365052 0.689528 0.311230 2 6 0 0.447127 -0.185167 0.952588 3 6 0 1.524219 0.090298 1.988878 4 1 0 2.431593 0.428255 1.459744 5 6 0 1.906872 -1.231957 2.697602 6 1 0 2.210815 -1.991690 1.965547 7 1 0 2.736473 -1.094234 3.397804 8 1 0 1.059376 -1.645048 3.258807 9 14 0 1.135937 1.444123 3.302385 10 6 0 -0.406910 0.964718 4.287984 11 1 0 -0.681924 1.748397 5.003619 12 1 0 -1.255028 0.817466 3.609663 13 1 0 -0.271514 0.033183 4.849322 14 6 0 0.890450 3.169934 2.549003 15 1 0 0.906549 3.922525 3.346578 16 1 0 1.684105 3.428843 1.838150 17 1 0 -0.067537 3.265618 2.027118 18 6 0 2.639976 1.558675 4.455487 19 6 0 3.850120 2.114691 3.996571 20 6 0 4.972556 2.206056 4.820372 21 6 0 4.911777 1.742660 6.136239 22 6 0 3.724660 1.189980 6.617673 23 6 0 2.606790 1.100307 5.784864 24 1 0 1.692392 0.667426 6.183957 25 1 0 3.667719 0.829098 7.641799 26 1 0 5.783675 1.813639 6.781616 27 1 0 5.893099 2.640144 4.437639 28 1 0 3.922759 2.488212 2.976376 29 6 0 -1.384744 0.302534 -0.724912 30 1 0 -2.391651 0.640367 -0.443533 31 1 0 -1.162679 0.762441 -1.697988 32 1 0 -1.420276 -0.783304 -0.866432 33 1 0 -0.283342 1.756807 0.513582 34 1 0 0.325491 -1.243897 0.702079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596714 1.519838 0.000000 4 H 3.034563 2.138130 1.103416 0.000000 5 C 3.814252 2.504336 1.548248 2.136335 0.000000 6 H 4.069495 2.720333 2.192404 2.482079 1.097944 7 H 4.725273 3.470820 2.204030 2.483345 1.094297 8 H 4.020877 2.797276 2.200052 3.068908 1.097200 9 Si 3.430655 2.941189 1.925851 2.471040 2.849825 10 C 3.986484 3.629943 3.127260 4.042751 3.564868 11 H 4.820801 4.628636 4.087177 4.898552 4.571880 12 H 3.418784 3.310989 3.298473 4.285418 3.876803 13 H 4.586264 3.968458 3.377877 4.353402 3.312981 14 C 3.568800 3.741895 3.193675 3.328425 4.520159 15 H 4.613305 4.776546 4.112277 4.253918 5.290605 16 H 3.746249 3.921148 3.345767 3.115358 4.744611 17 H 3.109507 3.650673 3.552155 3.823375 4.957421 18 C 5.192349 4.485519 3.079806 3.208699 3.378643 19 C 5.777587 5.112294 3.679513 3.360324 4.082106 20 C 7.149985 6.415389 4.938099 4.572843 5.071933 21 C 7.929990 7.107732 5.604146 5.454226 5.449956 22 C 7.533089 6.687784 5.241850 5.371823 4.953493 23 C 6.241896 5.446787 4.074504 4.380527 3.931987 24 H 6.222739 5.444706 4.237929 4.787673 3.975969 25 H 8.367794 7.493097 6.090643 6.317159 5.638583 26 H 8.996464 8.151781 6.639518 6.440347 6.401907 27 H 7.745749 7.055961 5.620077 5.073691 5.823307 28 H 5.359440 4.829358 3.532441 2.960941 4.240421 29 C 1.504369 2.531325 3.983939 4.399199 4.990291 30 H 2.163143 3.269452 4.642546 5.189522 5.643548 31 H 2.162980 3.242682 4.611310 4.796013 5.720225 32 H 2.160929 2.674657 4.193570 4.660028 4.896278 33 H 1.089361 2.120748 2.867233 3.167198 4.301127 34 H 2.089915 1.094742 2.207460 2.793889 2.546178 6 7 8 9 10 6 H 0.000000 7 H 1.770057 0.000000 8 H 1.765927 1.770698 0.000000 9 Si 3.840222 3.002345 3.090427 0.000000 10 C 4.581108 3.861679 3.165451 1.892515 0.000000 11 H 5.620149 4.727010 4.194277 2.508266 1.096320 12 H 4.754634 4.430752 3.397579 2.490749 1.095950 13 H 4.310247 3.525047 2.667858 2.522832 1.095988 14 C 5.359678 4.723494 4.869950 1.899019 3.093570 15 H 6.211787 5.340329 5.570362 2.489387 3.370466 16 H 5.447552 4.898798 5.305933 2.526576 4.055359 17 H 5.730094 5.361862 5.186679 2.528340 3.243583 18 C 4.357646 2.857610 3.767517 1.898657 3.108755 19 C 4.865670 3.449048 4.740063 2.880685 4.419238 20 C 5.779127 4.232692 5.708106 4.195768 5.546442 21 C 6.215725 4.503215 5.881936 4.730414 5.684160 22 C 5.835840 4.069608 5.140341 4.213930 4.748481 23 C 4.929952 3.245132 4.038865 2.905911 3.367703 24 H 5.013446 3.457774 3.782161 3.035845 2.844321 25 H 6.503788 4.751624 5.668816 5.061491 5.279117 26 H 7.102139 5.402902 6.833133 5.817478 6.727719 27 H 6.412827 4.999113 6.566385 5.034864 6.520703 28 H 4.901230 3.797209 5.036127 2.993790 4.773614 29 C 5.042825 5.994345 5.063282 4.886327 5.150124 30 H 5.823580 6.637949 5.553380 5.207860 5.141173 31 H 5.690974 6.679649 5.941662 5.545454 6.036884 32 H 4.760790 5.963132 4.889670 5.373518 5.536289 33 H 4.730777 5.056328 4.572939 3.144765 3.858599 34 H 2.389559 3.619691 2.690050 3.826731 4.274706 11 12 13 14 15 11 H 0.000000 12 H 1.771495 0.000000 13 H 1.770368 1.766113 0.000000 14 C 3.243187 3.355917 4.059660 0.000000 15 H 3.161623 3.792495 4.332788 1.096712 0.000000 16 H 4.294436 4.312313 4.941873 1.096464 1.767391 17 H 3.396908 3.147702 4.295938 1.095107 1.766733 18 C 3.372160 4.054117 3.310439 3.048226 3.134044 19 C 4.657010 5.281574 4.695501 3.459573 3.515020 20 C 5.675929 6.494367 5.676485 4.769882 4.653036 21 C 5.707219 6.728228 5.607581 5.574626 5.345640 22 C 4.725990 5.829596 4.520470 5.339199 5.109659 23 C 3.441803 4.441299 3.209147 4.207135 4.098899 24 H 2.863402 3.916221 2.457730 4.485371 4.389070 25 H 5.169575 6.363309 4.893768 6.255343 5.970115 26 H 6.705930 7.784406 6.600688 6.610462 6.327182 27 H 6.659315 7.423168 6.705832 5.373465 5.263136 28 H 5.085287 5.477401 5.208360 3.137243 3.360331 29 C 5.949836 4.366981 5.690688 4.910907 5.910279 30 H 5.815700 4.213274 5.733932 5.111376 6.001303 31 H 6.790785 5.308739 6.647802 5.296064 6.302022 32 H 6.435229 4.756595 5.886948 5.712507 6.731151 33 H 4.507700 3.378202 4.665797 2.741834 3.759261 34 H 5.335912 3.898885 4.380294 4.817906 5.832917 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.355841 4.017619 0.000000 19 C 3.328272 4.533368 1.408618 0.000000 20 C 4.604646 5.858966 2.448095 1.395298 0.000000 21 C 5.633351 6.633088 2.831935 2.417375 1.396402 22 C 5.658640 6.305730 2.446942 2.782267 2.412457 23 C 4.674396 5.095219 1.406572 2.402673 2.783842 24 H 5.148935 5.208384 2.163296 3.396326 3.871205 25 H 6.661512 7.170315 3.426532 3.869588 3.399862 26 H 6.622175 7.677902 3.919020 3.403783 2.158329 27 H 5.009493 6.459955 3.428222 2.155088 1.087344 28 H 2.681775 4.174676 2.167335 1.088849 2.140562 29 C 5.075523 4.253066 6.679282 7.278745 8.648054 30 H 5.439988 4.289239 7.082441 7.800504 9.186492 31 H 5.264803 4.619702 7.277323 7.706150 9.067202 32 H 5.890172 5.157160 7.091779 7.734614 9.063350 33 H 2.901902 2.147993 4.911585 5.417085 6.809900 34 H 4.997098 4.716559 5.224876 5.878504 7.103361 21 22 23 24 25 21 C 0.000000 22 C 1.395163 0.000000 23 C 2.418480 1.396870 0.000000 24 H 3.394532 2.142729 1.087560 0.000000 25 H 2.156150 1.087342 2.155767 2.460358 0.000000 26 H 1.087086 2.157630 3.405136 4.290641 2.487268 27 H 2.157247 3.399655 3.871168 4.958547 4.301029 28 H 3.393927 3.870878 3.397890 4.310264 4.958213 29 C 9.423138 8.989279 7.677628 7.571947 9.788081 30 H 9.891841 9.357990 7.999306 7.784842 10.105652 31 H 9.961675 9.655004 8.385471 8.383645 10.515171 32 H 9.773064 9.293872 8.000312 7.842276 10.043781 33 H 7.655308 7.324296 6.047336 6.102739 8.202622 34 H 7.712564 7.243781 6.044363 5.964273 7.976686 26 27 28 29 30 26 H 0.000000 27 H 2.487833 0.000000 28 H 4.289278 2.457766 0.000000 29 C 10.488929 9.224065 6.829811 0.000000 30 H 10.973391 9.821510 7.414991 1.098712 0.000000 31 H 11.011836 9.537070 7.119666 1.098956 1.760378 32 H 10.822830 9.661192 7.349695 1.095597 1.774613 33 H 8.723541 7.370681 4.928651 2.204963 2.570501 34 H 8.723593 7.748449 5.660513 2.711578 3.499391 31 32 33 34 31 H 0.000000 32 H 1.774026 0.000000 33 H 2.579349 3.106319 0.000000 34 H 3.464154 2.391668 3.067643 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638402 0.3020024 0.2979938 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5478671041 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000264 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936961658 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011294294 -0.011123167 0.007126559 2 6 -0.011998215 0.011409406 -0.006448539 3 6 0.000529801 -0.001339544 -0.001242124 4 1 -0.000465277 0.001434989 0.000058406 5 6 -0.000107923 -0.000061456 -0.000106296 6 1 0.000001607 -0.000022582 -0.000010499 7 1 -0.000002176 0.000052317 -0.000053386 8 1 0.000021710 0.000022182 -0.000001487 9 14 -0.000163193 0.000102754 -0.000030903 10 6 -0.000029928 -0.000038419 -0.000061364 11 1 0.000079372 -0.000052284 0.000089180 12 1 0.000010022 0.000106302 -0.000001993 13 1 -0.000039056 -0.000070658 -0.000082064 14 6 -0.000000815 -0.000039644 -0.000041413 15 1 0.000052691 -0.000006958 -0.000002124 16 1 -0.000026186 -0.000017232 -0.000038196 17 1 -0.000028634 -0.000021532 0.000036020 18 6 -0.000024829 -0.000007141 0.000026608 19 6 0.000025753 -0.000061602 -0.000024356 20 6 -0.000000071 0.000009393 0.000000617 21 6 0.000003827 0.000001377 0.000002643 22 6 -0.000004513 0.000002011 0.000007589 23 6 -0.000039699 0.000087989 0.000041383 24 1 0.000002688 -0.000013423 -0.000005073 25 1 -0.000001299 -0.000002736 0.000000152 26 1 -0.000002163 0.000001747 0.000002012 27 1 -0.000002137 0.000002506 0.000002599 28 1 0.000000150 -0.000001391 -0.000001235 29 6 0.000823740 -0.000566512 0.000726695 30 1 0.000025994 0.000007093 0.000124483 31 1 0.000081960 0.000067457 0.000014818 32 1 -0.000025707 0.000000914 -0.000074271 33 1 0.000464529 -0.000578889 0.000300770 34 1 -0.000456320 0.000716731 -0.000335208 ------------------------------------------------------------------- Cartesian Forces: Max 0.011998215 RMS 0.002479073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019353359 RMS 0.001477561 Search for a local minimum. Step number 122 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847106 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84285 -0.00103 0.00000 -0.00267 -0.00267 2.84018 R3 2.05859 -0.00048 0.00000 -0.00123 -0.00123 2.05736 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08515 0.00003 0.00000 0.00007 0.00007 2.08522 R7 2.92576 -0.00009 0.00000 -0.00023 -0.00023 2.92554 R8 3.63933 -0.00004 0.00000 -0.00011 -0.00011 3.63922 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06792 -0.00003 0.00000 -0.00008 -0.00008 2.06785 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57633 -0.00004 0.00000 -0.00009 -0.00009 3.57624 R13 3.58863 -0.00006 0.00000 -0.00015 -0.00015 3.58848 R14 3.58794 0.00000 0.00000 0.00001 0.00001 3.58795 R15 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R16 2.07105 -0.00002 0.00000 -0.00006 -0.00006 2.07099 R17 2.07112 0.00001 0.00000 0.00003 0.00003 2.07115 R18 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07247 R19 2.07202 0.00000 0.00000 0.00001 0.00001 2.07203 R20 2.06945 0.00001 0.00000 0.00001 0.00001 2.06946 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65804 0.00001 0.00000 0.00002 0.00002 2.65806 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05763 0.00000 0.00000 0.00001 0.00001 2.05763 R25 2.63882 0.00000 0.00000 0.00001 0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00001 0.00000 0.00001 0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07626 0.00001 0.00000 0.00003 0.00003 2.07630 R33 2.07673 0.00003 0.00000 0.00008 0.00008 2.07680 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17271 -0.00082 0.00000 -0.00212 -0.00212 2.17059 A2 2.09389 -0.00025 0.00000 -0.00064 -0.00064 2.09324 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25301 -0.00047 0.00000 -0.00122 -0.00122 2.25178 A5 2.03687 -0.00051 0.00000 -0.00131 -0.00131 2.03556 A6 1.99331 0.00098 0.00000 0.00253 0.00253 1.99584 A7 1.88738 0.00007 0.00000 0.00016 0.00016 1.88754 A8 1.90973 0.00004 0.00000 -0.00025 -0.00025 1.90948 A9 2.03708 -0.00025 0.00000 -0.00034 -0.00034 2.03674 A10 1.85235 0.00039 0.00000 -0.00001 -0.00001 1.85234 A11 1.85204 -0.00039 0.00000 -0.00007 -0.00007 1.85197 A12 1.91557 0.00020 0.00000 0.00054 0.00054 1.91611 A13 1.93282 0.00003 0.00000 0.00008 0.00008 1.93290 A14 1.95281 -0.00009 0.00000 -0.00024 -0.00024 1.95256 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87953 0.00002 0.00000 0.00006 0.00006 1.87959 A17 1.86956 0.00000 0.00000 -0.00001 -0.00001 1.86956 A18 1.88145 0.00004 0.00000 0.00010 0.00010 1.88155 A19 1.91930 0.00002 0.00000 0.00004 0.00004 1.91934 A20 1.97615 -0.00006 0.00000 -0.00017 -0.00017 1.97598 A21 1.87226 0.00001 0.00000 0.00003 0.00003 1.87230 A22 1.90862 0.00003 0.00000 0.00008 0.00008 1.90869 A23 1.92281 -0.00002 0.00000 -0.00005 -0.00005 1.92277 A24 1.86347 0.00002 0.00000 0.00006 0.00006 1.86353 A25 1.94269 -0.00001 0.00000 -0.00002 -0.00002 1.94267 A26 1.92046 -0.00004 0.00000 -0.00011 -0.00011 1.92035 A27 1.96203 0.00001 0.00000 0.00003 0.00003 1.96206 A28 1.88172 0.00003 0.00000 0.00007 0.00007 1.88179 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87382 0.00001 0.00000 0.00003 0.00003 1.87385 A31 1.91052 0.00000 0.00000 -0.00001 -0.00001 1.91051 A32 1.95867 0.00001 0.00000 0.00002 0.00002 1.95870 A33 1.96227 -0.00005 0.00000 -0.00012 -0.00012 1.96215 A34 1.87425 0.00000 0.00000 0.00000 0.00000 1.87425 A35 1.87492 0.00003 0.00000 0.00007 0.00007 1.87499 A36 1.87927 0.00001 0.00000 0.00004 0.00004 1.87931 A37 2.10191 0.00000 0.00000 -0.00001 -0.00001 2.10191 A38 2.13606 0.00000 0.00000 0.00000 0.00000 2.13607 A39 2.04520 0.00000 0.00000 0.00001 0.00001 2.04521 A40 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12196 0.00000 0.00000 -0.00001 -0.00001 2.12195 A53 2.09021 0.00000 0.00000 0.00000 0.00000 2.09021 A54 2.07102 0.00000 0.00000 0.00001 0.00001 2.07103 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88399 0.00002 0.00000 0.00005 0.00005 1.88404 A60 1.88278 0.00001 0.00000 0.00003 0.00003 1.88280 D1 3.11880 -0.00027 0.00000 0.00004 0.00004 3.11884 D2 -0.02241 0.00029 0.00000 0.00000 0.00000 -0.02241 D3 0.00901 -0.00028 0.00000 0.00002 0.00002 0.00903 D4 -3.13220 0.00028 0.00000 -0.00002 -0.00002 -3.13222 D5 2.14937 0.00000 0.00000 0.00000 0.00000 2.14937 D6 -2.06111 -0.00005 0.00000 -0.00013 -0.00013 -2.06124 D7 0.04319 -0.00002 0.00000 -0.00005 -0.00005 0.04313 D8 -1.02275 -0.00001 0.00000 -0.00003 -0.00003 -1.02278 D9 1.04995 -0.00006 0.00000 -0.00016 -0.00016 1.04979 D10 -3.12893 -0.00003 0.00000 -0.00008 -0.00008 -3.12902 D11 -1.39626 0.00111 0.00000 0.00000 0.00000 -1.39626 D12 2.87660 0.00060 0.00000 0.00006 0.00006 2.87666 D13 0.68875 0.00049 0.00000 -0.00020 -0.00020 0.68855 D14 1.74495 0.00057 0.00000 0.00004 0.00004 1.74500 D15 -0.26536 0.00006 0.00000 0.00010 0.00010 -0.26527 D16 -2.45322 -0.00005 0.00000 -0.00016 -0.00016 -2.45338 D17 0.96584 0.00015 0.00000 0.00009 0.00009 0.96594 D18 3.06289 0.00014 0.00000 0.00006 0.00006 3.06295 D19 -1.11292 0.00013 0.00000 0.00004 0.00004 -1.11289 D20 -1.06679 -0.00015 0.00000 0.00004 0.00004 -1.06675 D21 1.03026 -0.00016 0.00000 0.00001 0.00001 1.03026 D22 3.13763 -0.00018 0.00000 -0.00002 -0.00002 3.13761 D23 -3.06099 0.00000 0.00000 -0.00013 -0.00013 -3.06112 D24 -0.96394 -0.00001 0.00000 -0.00016 -0.00016 -0.96411 D25 1.14343 -0.00002 0.00000 -0.00019 -0.00019 1.14324 D26 1.04401 0.00011 0.00000 -0.00009 -0.00009 1.04392 D27 -1.09679 0.00010 0.00000 -0.00010 -0.00010 -1.09689 D28 3.13511 0.00010 0.00000 -0.00010 -0.00010 3.13501 D29 -3.13530 -0.00026 0.00000 -0.00015 -0.00015 -3.13546 D30 1.00708 -0.00026 0.00000 -0.00016 -0.00016 1.00692 D31 -1.04420 -0.00026 0.00000 -0.00017 -0.00017 -1.04437 D32 -1.14091 0.00008 0.00000 0.00006 0.00006 -1.14084 D33 3.00148 0.00008 0.00000 0.00005 0.00005 3.00153 D34 0.95020 0.00008 0.00000 0.00005 0.00005 0.95024 D35 -3.08429 -0.00005 0.00000 -0.00014 -0.00014 -3.08442 D36 -0.99938 -0.00005 0.00000 -0.00013 -0.00013 -0.99951 D37 1.08811 -0.00005 0.00000 -0.00014 -0.00014 1.08797 D38 -0.90415 -0.00010 0.00000 -0.00027 -0.00027 -0.90441 D39 1.18076 -0.00010 0.00000 -0.00026 -0.00026 1.18050 D40 -3.01494 -0.00010 0.00000 -0.00027 -0.00027 -3.01521 D41 1.13881 -0.00007 0.00000 -0.00017 -0.00017 1.13863 D42 -3.05947 -0.00006 0.00000 -0.00017 -0.00017 -3.05964 D43 -0.97199 -0.00007 0.00000 -0.00018 -0.00018 -0.97216 D44 -2.91371 0.00003 0.00000 0.00008 0.00008 -2.91363 D45 -0.83453 0.00004 0.00000 0.00009 0.00009 -0.83444 D46 1.28718 0.00003 0.00000 0.00007 0.00007 1.28724 D47 1.22277 0.00003 0.00000 0.00008 0.00008 1.22285 D48 -2.98124 0.00004 0.00000 0.00010 0.00010 -2.98114 D49 -0.85954 0.00003 0.00000 0.00007 0.00007 -0.85946 D50 -0.85729 0.00003 0.00000 0.00006 0.00006 -0.85723 D51 1.22188 0.00003 0.00000 0.00008 0.00008 1.22197 D52 -2.93959 0.00002 0.00000 0.00006 0.00006 -2.93954 D53 1.23885 -0.00008 0.00000 -0.00021 -0.00021 1.23864 D54 -1.90072 -0.00009 0.00000 -0.00024 -0.00024 -1.90096 D55 -2.95548 -0.00007 0.00000 -0.00017 -0.00017 -2.95565 D56 0.18813 -0.00008 0.00000 -0.00020 -0.00020 0.18793 D57 -0.88466 -0.00003 0.00000 -0.00007 -0.00007 -0.88473 D58 2.25895 -0.00004 0.00000 -0.00010 -0.00010 2.25886 D59 -3.13671 -0.00001 0.00000 -0.00003 -0.00003 -3.13674 D60 0.00777 -0.00001 0.00000 -0.00003 -0.00003 0.00774 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13884 0.00001 0.00000 0.00003 0.00003 3.13888 D64 -0.00662 0.00001 0.00000 0.00004 0.00004 -0.00658 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13694 0.00000 0.00000 0.00001 0.00001 3.13695 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D71 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D74 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D75 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D76 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00122 0.00000 0.00000 0.00000 0.00000 0.00121 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13942 0.00000 0.00000 -0.00001 -0.00001 -3.13942 D81 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D82 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 Item Value Threshold Converged? Maximum Force 0.019353 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029088 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.351651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352368 0.681598 0.323933 2 6 0 0.443163 -0.178665 0.950142 3 6 0 1.520091 0.094335 1.985026 4 1 0 2.427415 0.432516 1.455871 5 6 0 1.902180 -1.229298 2.691215 6 1 0 2.205152 -1.988086 1.957735 7 1 0 2.732301 -1.093121 3.391039 8 1 0 1.054772 -1.642700 3.252267 9 14 0 1.133168 1.446788 3.300262 10 6 0 -0.409556 0.967242 4.285894 11 1 0 -0.683677 1.750212 5.002653 12 1 0 -1.257980 0.821496 3.607679 13 1 0 -0.274618 0.034878 4.845993 14 6 0 0.888548 3.173469 2.548785 15 1 0 0.905489 3.925217 3.347124 16 1 0 1.682068 3.432588 1.837849 17 1 0 -0.069622 3.270209 2.027417 18 6 0 2.637681 1.559050 4.452976 19 6 0 3.848089 2.114642 3.994205 20 6 0 4.970866 2.204371 4.817726 21 6 0 4.910182 1.739712 6.133159 22 6 0 3.722814 1.187414 6.614447 23 6 0 2.604595 1.099379 5.781920 24 1 0 1.690013 0.666764 6.180881 25 1 0 3.665952 0.825557 7.638233 26 1 0 5.782345 1.809417 6.778315 27 1 0 5.891599 2.638167 4.435118 28 1 0 3.920662 2.489124 2.974355 29 6 0 -1.371754 0.295817 -0.710915 30 1 0 -2.378317 0.633637 -0.428229 31 1 0 -1.150033 0.756791 -1.683610 32 1 0 -1.407685 -0.789865 -0.853636 33 1 0 -0.268384 1.747521 0.528975 34 1 0 0.318724 -1.235549 0.696606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571033 1.518317 0.000000 4 H 3.011731 2.136951 1.103453 0.000000 5 C 3.786626 2.502778 1.548128 2.136253 0.000000 6 H 4.041960 2.719164 2.192381 2.482053 1.097973 7 H 4.698079 3.469057 2.203719 2.483022 1.094256 8 H 3.994690 2.795933 2.199935 3.068829 1.097169 9 Si 3.413337 2.939603 1.925795 2.470952 2.850220 10 C 3.972656 3.628701 3.127219 4.042693 3.565376 11 H 4.810626 4.627438 4.087126 4.898457 4.572405 12 H 3.409208 3.310093 3.298401 4.285292 3.877148 13 H 4.568733 3.967173 3.377818 4.353393 3.313557 14 C 3.563602 3.740431 3.193389 3.327972 4.520187 15 H 4.609008 4.775051 4.112019 4.253476 5.290806 16 H 3.741500 3.919701 3.345419 3.114784 4.744456 17 H 3.111705 3.649411 3.551783 3.822873 4.957237 18 C 5.172941 4.483905 3.079801 3.208727 3.379297 19 C 5.759198 5.110685 3.679404 3.360209 4.082436 20 C 7.130907 6.413825 4.938045 4.572820 5.072373 21 C 7.909560 7.106201 5.604194 5.454348 5.450695 22 C 7.512225 6.686301 5.241979 5.372042 4.954488 23 C 6.221559 5.445297 4.074637 4.380730 3.933011 24 H 6.202853 5.443346 4.238130 4.787938 3.977164 25 H 8.346652 7.491688 6.090825 6.317440 5.639708 26 H 8.975842 8.150272 6.639574 6.440483 6.402644 27 H 7.727686 7.054435 5.619974 5.073596 5.823568 28 H 5.343284 4.827788 3.532213 2.960611 4.240413 29 C 1.502959 2.505627 3.958719 4.375767 4.961765 30 H 2.161601 3.243531 4.616518 5.165786 5.614635 31 H 2.161516 3.217142 4.585553 4.770705 5.692069 32 H 2.159992 2.655715 4.172731 4.640693 4.869731 33 H 1.088709 2.096157 2.837561 3.139380 4.271778 34 H 2.065116 1.093970 2.207238 2.793833 2.546731 6 7 8 9 10 6 H 0.000000 7 H 1.770087 0.000000 8 H 1.765922 1.770705 0.000000 9 Si 3.840558 3.002766 3.090855 0.000000 10 C 4.581592 3.862269 3.166139 1.892467 0.000000 11 H 5.620653 4.727658 4.194986 2.508212 1.096325 12 H 4.754930 4.431144 3.398147 2.490599 1.095920 13 H 4.310879 3.525739 2.668615 2.522823 1.096003 14 C 5.359518 4.723622 4.870112 1.898943 3.093550 15 H 6.211818 5.340682 5.570725 2.489306 3.370496 16 H 5.447174 4.898717 5.305905 2.526529 4.055336 17 H 5.729670 5.361798 5.186636 2.528182 3.243444 18 C 4.358381 2.858439 3.768090 1.898661 3.108666 19 C 4.866090 3.449426 4.740328 2.880692 4.419179 20 C 5.779742 4.233210 5.708450 4.195778 5.546375 21 C 6.216738 4.504146 5.882553 4.730427 5.684075 22 C 5.837128 4.070911 5.141230 4.213948 4.748380 23 C 4.931165 3.246487 4.039813 2.905928 3.367589 24 H 5.014834 3.459303 3.783376 3.035865 2.844196 25 H 6.505273 4.753071 5.669854 5.061513 5.279017 26 H 7.103191 5.403808 6.833745 5.817491 6.727634 27 H 6.413231 4.999378 6.566571 5.034873 6.520645 28 H 4.901214 3.797144 5.036122 2.993795 4.773578 29 C 5.013199 5.966442 5.035145 4.867125 5.132712 30 H 5.794347 6.609608 5.523936 5.185884 5.119597 31 H 5.661362 6.651823 5.914525 5.525222 6.018934 32 H 4.732033 5.937063 4.863071 5.358490 5.522540 33 H 4.702606 5.026407 4.545400 3.120067 3.839688 34 H 2.390684 3.620166 2.690528 3.825869 4.273835 11 12 13 14 15 11 H 0.000000 12 H 1.771522 0.000000 13 H 1.770379 1.766123 0.000000 14 C 3.243303 3.355684 4.059664 0.000000 15 H 3.161783 3.792304 4.332897 1.096703 0.000000 16 H 4.294546 4.312075 4.941861 1.096471 1.767391 17 H 3.396982 3.147319 4.295784 1.095113 1.766778 18 C 3.371959 4.053972 3.310446 3.048239 3.134030 19 C 4.656896 5.281437 4.695496 3.459658 3.515080 20 C 5.675766 6.494235 5.676496 4.769964 4.653092 21 C 5.706962 6.728105 5.607620 5.574669 5.345651 22 C 4.725652 5.829482 4.520534 5.339202 5.109626 23 C 3.441449 4.441174 3.209204 4.207116 4.098847 24 H 2.862951 3.916117 2.457841 4.485313 4.388983 25 H 5.169192 6.363214 4.893861 6.255329 5.970063 26 H 6.705664 7.784286 6.600732 6.610508 6.327196 27 H 6.659190 7.423034 6.705831 5.373576 5.263224 28 H 5.085266 5.477264 5.208333 3.137381 3.360445 29 C 5.935788 4.351958 5.670187 4.900560 5.901361 30 H 5.797674 4.192732 5.709771 5.097624 5.989255 31 H 6.775727 5.292786 6.627460 5.282926 6.290658 32 H 6.424352 4.745759 5.869396 5.705889 6.725262 33 H 4.492913 3.363814 4.644333 2.729735 3.749974 34 H 5.334943 3.897663 4.379892 4.816088 5.831213 16 17 18 19 20 16 H 0.000000 17 H 1.769385 0.000000 18 C 3.355925 4.017573 0.000000 19 C 3.328438 4.533437 1.408631 0.000000 20 C 4.604820 5.859040 2.448108 1.395301 0.000000 21 C 5.633492 6.633098 2.831945 2.417382 1.396408 22 C 5.658739 6.305668 2.446953 2.782285 2.412476 23 C 4.674464 5.095118 1.406585 2.402698 2.783867 24 H 5.148959 5.208215 2.163308 3.396350 3.871230 25 H 6.661596 7.170223 3.426545 3.869606 3.399880 26 H 6.622323 7.677921 3.919030 3.403789 2.158333 27 H 5.009697 6.460082 3.428235 2.155091 1.087344 28 H 2.681991 4.174824 2.167348 1.088851 2.140567 29 C 5.065705 4.247472 6.658611 7.258998 8.627704 30 H 5.427335 4.279227 7.059943 7.779424 9.165028 31 H 5.251796 4.610453 7.255900 7.685218 9.045897 32 H 5.883857 5.155102 7.074074 7.717570 9.045204 33 H 2.890825 2.145556 4.886566 5.393325 6.786150 34 H 4.995263 4.714204 5.224716 5.878296 7.103457 21 22 23 24 25 21 C 0.000000 22 C 1.395175 0.000000 23 C 2.418497 1.396877 0.000000 24 H 3.394551 2.142740 1.087559 0.000000 25 H 2.156161 1.087342 2.155773 2.460371 0.000000 26 H 1.087085 2.157640 3.405151 4.290660 2.487279 27 H 2.157254 3.399674 3.871194 4.958572 4.301046 28 H 3.393937 3.870899 3.397917 4.310290 4.958234 29 C 9.401537 8.967190 7.655976 7.550422 9.765622 30 H 9.869014 9.334332 7.975731 7.760976 10.081559 31 H 9.939528 9.632643 8.363536 8.362068 10.492625 32 H 9.753436 9.273829 7.981117 7.823166 10.023134 33 H 7.630497 7.299065 6.022252 6.078437 8.177442 34 H 7.712961 7.244268 6.044626 5.964604 7.977360 26 27 28 29 30 26 H 0.000000 27 H 2.487837 0.000000 28 H 4.289286 2.457770 0.000000 29 C 10.467124 9.204595 6.811864 0.000000 30 H 10.950487 9.801113 7.395780 1.098728 0.000000 31 H 10.989543 9.516459 7.099970 1.098996 1.760633 32 H 10.802753 9.643748 7.334615 1.095611 1.774670 33 H 8.698817 7.348238 4.906931 2.205039 2.570758 34 H 8.724113 7.748489 5.659972 2.680282 3.468882 31 32 33 34 31 H 0.000000 32 H 1.774087 0.000000 33 H 2.579609 3.106114 0.000000 34 H 3.433962 2.362705 3.044914 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2646317 0.3029568 0.2989484 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6388247058 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000798 -0.000299 -0.000737 Rot= 1.000000 0.000062 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937187274 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004979966 0.006701712 -0.005812721 2 6 0.004291230 -0.006544596 0.006475249 3 6 0.001578525 -0.001765583 -0.000355152 4 1 -0.000477753 0.001368995 0.000083846 5 6 0.000119093 0.000055829 0.000061373 6 1 -0.000018064 0.000008545 -0.000000320 7 1 0.000018077 -0.000032721 0.000012313 8 1 -0.000001178 -0.000002316 0.000015090 9 14 0.000054211 -0.000041914 0.000026979 10 6 -0.000019718 -0.000023807 -0.000042798 11 1 0.000058787 -0.000058263 0.000079122 12 1 -0.000049809 0.000108216 0.000017838 13 1 -0.000036189 -0.000062419 -0.000100896 14 6 -0.000024727 0.000005864 -0.000007461 15 1 0.000047340 0.000011558 -0.000004746 16 1 -0.000032228 -0.000023283 -0.000035773 17 1 -0.000020498 0.000035735 0.000047129 18 6 -0.000029863 0.000009136 0.000040410 19 6 0.000016021 -0.000060720 -0.000015703 20 6 -0.000005355 0.000004804 0.000005195 21 6 -0.000004953 -0.000001245 0.000001017 22 6 -0.000000906 0.000003807 -0.000000990 23 6 -0.000029679 0.000097212 0.000028360 24 1 0.000002613 -0.000013735 -0.000004225 25 1 -0.000000687 -0.000003007 0.000000367 26 1 -0.000002244 0.000001665 0.000002528 27 1 -0.000001614 0.000002240 0.000002759 28 1 0.000000177 -0.000003274 0.000001052 29 6 -0.000486795 0.000328826 -0.000412059 30 1 -0.000021081 -0.000047324 -0.000051255 31 1 -0.000072059 0.000002933 0.000002424 32 1 0.000052938 0.000004301 0.000004926 33 1 -0.000225962 0.000343850 -0.000217408 34 1 0.000302316 -0.000411023 0.000153533 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701712 RMS 0.001454041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011237617 RMS 0.000865037 Search for a local minimum. Step number 123 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845807 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05736 0.00028 0.00000 0.00123 0.00123 2.05860 R4 2.86920 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08522 -0.00002 0.00000 -0.00007 -0.00007 2.08515 R7 2.92554 0.00005 0.00000 0.00022 0.00022 2.92576 R8 3.63922 0.00002 0.00000 0.00011 0.00011 3.63933 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06785 0.00002 0.00000 0.00008 0.00008 2.06792 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57624 0.00002 0.00000 0.00009 0.00009 3.57633 R13 3.58848 0.00003 0.00000 0.00015 0.00015 3.58863 R14 3.58795 0.00000 0.00000 -0.00001 -0.00001 3.58794 R15 2.07175 0.00000 0.00000 -0.00001 -0.00001 2.07175 R16 2.07099 0.00001 0.00000 0.00005 0.00005 2.07104 R17 2.07115 -0.00001 0.00000 -0.00002 -0.00002 2.07112 R18 2.07247 0.00000 0.00000 0.00002 0.00002 2.07248 R19 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07202 R20 2.06946 0.00000 0.00000 -0.00001 -0.00001 2.06945 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65806 -0.00001 0.00000 -0.00003 -0.00003 2.65803 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R25 2.63883 0.00000 0.00000 -0.00001 -0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07627 R33 2.07680 -0.00002 0.00000 -0.00008 -0.00008 2.07672 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17059 0.00048 0.00000 0.00213 0.00213 2.17271 A2 2.09324 0.00014 0.00000 0.00064 0.00064 2.09388 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25178 0.00027 0.00000 0.00121 0.00121 2.25300 A5 2.03556 0.00029 0.00000 0.00131 0.00131 2.03687 A6 1.99584 -0.00057 0.00000 -0.00253 -0.00253 1.99331 A7 1.88754 -0.00003 0.00000 -0.00018 -0.00018 1.88736 A8 1.90948 0.00020 0.00000 0.00027 0.00027 1.90975 A9 2.03674 -0.00005 0.00000 0.00031 0.00031 2.03706 A10 1.85234 0.00039 0.00000 0.00003 0.00003 1.85237 A11 1.85197 -0.00035 0.00000 0.00005 0.00005 1.85202 A12 1.91611 -0.00013 0.00000 -0.00051 -0.00051 1.91560 A13 1.93290 -0.00002 0.00000 -0.00008 -0.00008 1.93282 A14 1.95256 0.00005 0.00000 0.00024 0.00024 1.95281 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87959 -0.00001 0.00000 -0.00006 -0.00006 1.87953 A17 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A18 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0.00000 -0.00030 -0.00030 -1.14114 D33 3.00153 -0.00001 0.00000 -0.00031 -0.00031 3.00122 D34 0.95024 -0.00001 0.00000 -0.00029 -0.00029 0.94995 D35 -3.08442 -0.00009 0.00000 -0.00039 -0.00039 -3.08481 D36 -0.99951 -0.00009 0.00000 -0.00038 -0.00038 -0.99989 D37 1.08797 -0.00008 0.00000 -0.00038 -0.00038 1.08759 D38 -0.90441 -0.00006 0.00000 -0.00028 -0.00028 -0.90469 D39 1.18050 -0.00006 0.00000 -0.00028 -0.00028 1.18023 D40 -3.01521 -0.00006 0.00000 -0.00027 -0.00027 -3.01547 D41 1.13863 -0.00008 0.00000 -0.00036 -0.00036 1.13827 D42 -3.05964 -0.00008 0.00000 -0.00036 -0.00036 -3.06000 D43 -0.97216 -0.00008 0.00000 -0.00035 -0.00035 -0.97252 D44 -2.91363 0.00004 0.00000 0.00018 0.00018 -2.91345 D45 -0.83444 0.00004 0.00000 0.00016 0.00016 -0.83428 D46 1.28724 0.00004 0.00000 0.00016 0.00016 1.28741 D47 1.22285 0.00003 0.00000 0.00015 0.00015 1.22300 D48 -2.98114 0.00003 0.00000 0.00013 0.00013 -2.98102 D49 -0.85946 0.00003 0.00000 0.00014 0.00014 -0.85933 D50 -0.85723 0.00004 0.00000 0.00018 0.00018 -0.85705 D51 1.22197 0.00004 0.00000 0.00016 0.00016 1.22212 D52 -2.93954 0.00004 0.00000 0.00016 0.00016 -2.93937 D53 1.23864 -0.00005 0.00000 -0.00021 -0.00021 1.23842 D54 -1.90096 -0.00006 0.00000 -0.00026 -0.00026 -1.90123 D55 -2.95565 -0.00005 0.00000 -0.00023 -0.00023 -2.95589 D56 0.18793 -0.00006 0.00000 -0.00028 -0.00028 0.18765 D57 -0.88473 -0.00007 0.00000 -0.00031 -0.00031 -0.88504 D58 2.25886 -0.00008 0.00000 -0.00036 -0.00036 2.25850 D59 -3.13674 -0.00001 0.00000 -0.00005 -0.00005 -3.13679 D60 0.00774 -0.00001 0.00000 -0.00005 -0.00005 0.00769 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13888 0.00001 0.00000 0.00005 0.00005 3.13892 D64 -0.00658 0.00001 0.00000 0.00006 0.00006 -0.00652 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13695 0.00000 0.00000 0.00001 0.00001 3.13696 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D71 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D74 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D75 0.00197 0.00000 0.00000 0.00000 0.00000 0.00196 D76 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13877 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13942 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D81 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D82 0.00131 0.00000 0.00000 -0.00001 -0.00001 0.00130 Item Value Threshold Converged? Maximum Force 0.011238 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029065 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-3.752070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365277 0.689479 0.311383 2 6 0 0.447146 -0.185138 0.952538 3 6 0 1.524334 0.090424 1.988704 4 1 0 2.431565 0.428595 1.459459 5 6 0 1.907315 -1.231809 2.697284 6 1 0 2.211224 -1.991463 1.965132 7 1 0 2.737028 -1.093999 3.397333 8 1 0 1.059987 -1.645051 3.258633 9 14 0 1.135986 1.444135 3.302310 10 6 0 -0.406887 0.964667 4.287835 11 1 0 -0.681618 1.748059 5.003893 12 1 0 -1.255122 0.817971 3.609541 13 1 0 -0.271657 0.032816 4.848692 14 6 0 0.890561 3.169983 2.548983 15 1 0 0.906873 3.922580 3.346547 16 1 0 1.684141 3.428788 1.838007 17 1 0 -0.067493 3.265776 2.027237 18 6 0 2.639962 1.558615 4.455496 19 6 0 3.850282 2.114217 3.996541 20 6 0 4.972642 2.205594 4.820444 21 6 0 4.911604 1.742631 6.136452 22 6 0 3.724311 1.190366 6.617924 23 6 0 2.606517 1.100676 5.785013 24 1 0 1.691978 0.668110 6.184125 25 1 0 3.667173 0.829818 7.642156 26 1 0 5.783443 1.813623 6.781908 27 1 0 5.893327 2.639353 4.437680 28 1 0 3.923122 2.487396 2.976235 29 6 0 -1.385029 0.302420 -0.724674 30 1 0 -2.392000 0.639832 -0.443016 31 1 0 -1.163301 0.762668 -1.697665 32 1 0 -1.420218 -0.783391 -0.866481 33 1 0 -0.283765 1.756747 0.513879 34 1 0 0.325719 -1.243858 0.701884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596710 1.519838 0.000000 4 H 3.034544 2.138119 1.103416 0.000000 5 C 3.814255 2.504346 1.548243 2.136349 0.000000 6 H 4.069483 2.720317 2.192402 2.482123 1.097944 7 H 4.725269 3.470822 2.204023 2.483336 1.094296 8 H 4.020907 2.797320 2.200048 3.068919 1.097200 9 Si 3.430588 2.941166 1.925852 2.471021 2.849856 10 C 3.986179 3.629825 3.127286 4.042758 3.565093 11 H 4.820820 4.628697 4.087217 4.898561 4.571939 12 H 3.418505 3.311134 3.298759 4.285571 3.877475 13 H 4.585536 3.967896 3.377638 4.353269 3.312968 14 C 3.568876 3.741936 3.193629 3.328207 4.520127 15 H 4.613407 4.776607 4.112227 4.253671 5.290571 16 H 3.746266 3.921055 3.345583 3.114980 4.744399 17 H 3.109684 3.650840 3.552218 3.823252 4.957529 18 C 5.192352 4.485513 3.079817 3.208834 3.378542 19 C 5.777647 5.112174 3.679291 3.360189 4.081553 20 C 7.150077 6.415325 4.937967 4.572857 5.071466 21 C 7.930071 7.107788 5.604213 5.454499 5.449856 22 C 7.533131 6.687931 5.242084 5.372267 4.953769 23 C 6.241896 5.446927 4.074762 4.380950 3.932358 24 H 6.222689 5.444919 4.238323 4.788197 3.976698 25 H 8.367830 7.493310 6.090975 6.317710 5.639075 26 H 8.996563 8.151850 6.639595 6.440641 6.401811 27 H 7.745867 7.055838 5.619842 5.073564 5.822642 28 H 5.359506 4.829099 3.531979 2.960408 4.239549 29 C 1.504369 2.531328 3.983937 4.399175 4.990309 30 H 2.163143 3.269388 4.642497 5.189489 5.643458 31 H 2.162978 3.242754 4.611357 4.796050 5.720332 32 H 2.160929 2.674657 4.193570 4.659950 4.896323 33 H 1.089362 2.120747 2.867222 3.167195 4.301110 34 H 2.089918 1.094742 2.207463 2.793851 2.546215 6 7 8 9 10 6 H 0.000000 7 H 1.770060 0.000000 8 H 1.765925 1.770695 0.000000 9 Si 3.840249 3.002413 3.090429 0.000000 10 C 4.581283 3.862033 3.165692 1.892513 0.000000 11 H 5.620198 4.727099 4.194320 2.508274 1.096321 12 H 4.755265 4.431469 3.398433 2.490756 1.095949 13 H 4.310142 3.525385 2.667734 2.522811 1.095990 14 C 5.359622 4.723418 4.869996 1.899023 3.093606 15 H 6.211726 5.340234 5.570430 2.489406 3.370644 16 H 5.447302 4.898537 5.305808 2.526560 4.055360 17 H 5.730180 5.361915 5.186884 2.528349 3.243546 18 C 4.357612 2.857532 3.767264 1.898654 3.108725 19 C 4.865156 3.448338 4.739446 2.880689 4.419254 20 C 5.778712 4.232083 5.707503 4.195769 5.546432 21 C 6.215740 4.503113 5.881598 4.730408 5.684098 22 C 5.836261 4.070044 5.140335 4.213920 4.748374 23 C 4.930423 3.245712 4.038981 2.905897 3.367588 24 H 5.014264 3.458810 3.782675 3.035820 2.844135 25 H 6.504461 4.752343 5.669010 5.061478 5.278979 26 H 7.102166 5.402801 6.832783 5.817472 6.727653 27 H 6.412163 4.998246 6.565626 5.034869 6.520716 28 H 4.900317 3.796121 5.035317 2.993802 4.773676 29 C 5.042816 5.994354 5.063347 4.886270 5.149813 30 H 5.823449 6.637874 5.553297 5.207787 5.140733 31 H 5.691111 6.679729 5.941802 5.545347 6.036487 32 H 4.760761 5.963161 4.889831 5.373535 5.536201 33 H 4.730770 5.056308 4.572918 3.144641 3.858146 34 H 2.389527 3.619712 2.690181 3.826755 4.274732 11 12 13 14 15 11 H 0.000000 12 H 1.771493 0.000000 13 H 1.770370 1.766116 0.000000 14 C 3.243486 3.355696 4.059708 0.000000 15 H 3.162063 3.792358 4.333086 1.096712 0.000000 16 H 4.294706 4.312072 4.941862 1.096465 1.767390 17 H 3.397218 3.147363 4.295849 1.095108 1.766737 18 C 3.371872 4.054117 3.310618 3.048229 3.133958 19 C 4.656924 5.281588 4.695612 3.459771 3.515156 20 C 5.675706 6.494368 5.676657 4.770007 4.653051 21 C 5.706738 6.728208 5.607851 5.574591 5.345430 22 C 4.725285 5.829562 4.520825 5.339036 5.109291 23 C 3.441088 4.441267 3.209503 4.206950 4.098542 24 H 2.862376 3.916164 2.458219 4.485075 4.388601 25 H 5.168712 6.363263 4.894183 6.255107 5.969648 26 H 6.705419 7.784384 6.600972 6.610421 6.326953 27 H 6.659197 7.423178 6.705967 5.373678 5.263266 28 H 5.085435 5.477432 5.208381 3.137658 3.360750 29 C 5.949886 4.366702 5.689877 4.911014 5.910433 30 H 5.815702 4.212771 5.732931 5.111646 6.001648 31 H 6.790721 5.308288 6.646992 5.295992 6.301963 32 H 6.435454 4.756721 5.886306 5.712641 6.731354 33 H 4.507614 3.377566 4.665050 2.741883 3.759316 34 H 5.336064 3.899316 4.379815 4.817967 5.833015 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.355948 4.017605 0.000000 19 C 3.328593 4.533564 1.408619 0.000000 20 C 4.604928 5.859091 2.448094 1.395298 0.000000 21 C 5.633496 6.633026 2.831932 2.417375 1.396402 22 C 5.658659 6.305514 2.446940 2.782268 2.412458 23 C 4.674370 5.094984 1.406571 2.402675 2.783843 24 H 5.148801 5.208006 2.163292 3.396325 3.871206 25 H 6.661472 7.170002 3.426531 3.869589 3.399864 26 H 6.622325 7.677831 3.919017 3.403783 2.158329 27 H 5.009866 6.460187 3.428221 2.155089 1.087344 28 H 2.682315 4.175102 2.167336 1.088850 2.140563 29 C 5.075561 4.253280 6.679277 7.278802 8.648143 30 H 5.440245 4.289646 7.082388 7.800613 9.186597 31 H 5.264704 4.619658 7.277344 7.706276 9.067391 32 H 5.890141 5.157444 7.091791 7.734552 9.063322 33 H 2.902015 2.148067 4.911596 5.417293 6.810123 34 H 4.996970 4.716775 5.224861 5.878263 7.103178 21 22 23 24 25 21 C 0.000000 22 C 1.395162 0.000000 23 C 2.418479 1.396870 0.000000 24 H 3.394534 2.142734 1.087560 0.000000 25 H 2.156150 1.087342 2.155768 2.460365 0.000000 26 H 1.087086 2.157630 3.405136 4.290644 2.487268 27 H 2.157247 3.399656 3.871169 4.958549 4.301029 28 H 3.393928 3.870880 3.397892 4.310263 4.958215 29 C 9.423209 8.989302 7.677609 7.571870 9.788092 30 H 9.891825 9.357842 7.999118 7.784515 10.105428 31 H 9.961837 9.655087 8.385479 8.383566 10.515239 32 H 9.773119 9.293988 8.000418 7.842428 10.043949 33 H 7.655416 7.324262 6.047232 6.102490 8.202527 34 H 7.712587 7.243991 6.044591 5.964667 7.977019 26 27 28 29 30 26 H 0.000000 27 H 2.487832 0.000000 28 H 4.289279 2.457768 0.000000 29 C 10.489018 9.224187 6.829884 0.000000 30 H 10.973385 9.821707 7.415223 1.098712 0.000000 31 H 11.012035 9.537317 7.119813 1.098955 1.760379 32 H 10.822896 9.661121 7.349545 1.095597 1.774612 33 H 8.723671 7.371002 4.928990 2.204964 2.570565 34 H 8.723625 7.748146 5.660056 2.711587 3.499297 31 32 33 34 31 H 0.000000 32 H 1.774027 0.000000 33 H 2.579284 3.106320 0.000000 34 H 3.464269 2.391672 3.067645 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639116 0.3019997 0.2979936 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5492693730 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000265 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936962371 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011295296 -0.011122528 0.007126483 2 6 -0.011996523 0.011408507 -0.006451070 3 6 0.000526779 -0.001335989 -0.001241134 4 1 -0.000464437 0.001432227 0.000058744 5 6 -0.000108163 -0.000061667 -0.000106487 6 1 0.000001803 -0.000022506 -0.000010526 7 1 -0.000002245 0.000052360 -0.000053308 8 1 0.000021695 0.000022095 -0.000001634 9 14 -0.000162770 0.000101780 -0.000030900 10 6 -0.000029651 -0.000038233 -0.000060820 11 1 0.000078809 -0.000051977 0.000088505 12 1 0.000010300 0.000105373 -0.000001979 13 1 -0.000038773 -0.000070160 -0.000081378 14 6 -0.000000918 -0.000039636 -0.000041333 15 1 0.000051971 -0.000007047 -0.000002020 16 1 -0.000025873 -0.000016937 -0.000037663 17 1 -0.000028368 -0.000021701 0.000035552 18 6 -0.000025105 -0.000005412 0.000026793 19 6 0.000025747 -0.000061644 -0.000024359 20 6 -0.000000015 0.000009259 0.000000555 21 6 0.000003820 0.000001442 0.000002652 22 6 -0.000004468 0.000001852 0.000007528 23 6 -0.000039152 0.000086449 0.000040821 24 1 0.000002581 -0.000013076 -0.000004947 25 1 -0.000001287 -0.000002731 0.000000149 26 1 -0.000002135 0.000001694 0.000001978 27 1 -0.000002169 0.000002602 0.000002613 28 1 0.000000024 -0.000001042 -0.000001131 29 6 0.000824155 -0.000566426 0.000726328 30 1 0.000026046 0.000007488 0.000124215 31 1 0.000082243 0.000067079 0.000014736 32 1 -0.000026080 0.000000880 -0.000073889 33 1 0.000464325 -0.000578934 0.000300978 34 1 -0.000457459 0.000716560 -0.000334053 ------------------------------------------------------------------- Cartesian Forces: Max 0.011996523 RMS 0.002478982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019353872 RMS 0.001477574 Search for a local minimum. Step number 124 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847114 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84018 R3 2.05860 -0.00048 0.00000 -0.00123 -0.00123 2.05736 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86920 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08515 0.00003 0.00000 0.00007 0.00007 2.08522 R7 2.92576 -0.00009 0.00000 -0.00023 -0.00023 2.92553 R8 3.63933 -0.00004 0.00000 -0.00011 -0.00011 3.63923 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06792 -0.00003 0.00000 -0.00008 -0.00008 2.06784 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57633 -0.00004 0.00000 -0.00009 -0.00009 3.57624 R13 3.58863 -0.00006 0.00000 -0.00015 -0.00015 3.58849 R14 3.58794 0.00000 0.00000 0.00001 0.00001 3.58794 R15 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R16 2.07104 -0.00002 0.00000 -0.00006 -0.00006 2.07099 R17 2.07112 0.00001 0.00000 0.00003 0.00003 2.07115 R18 2.07248 -0.00001 0.00000 -0.00002 -0.00002 2.07247 R19 2.07202 0.00000 0.00000 0.00001 0.00001 2.07203 R20 2.06945 0.00000 0.00000 0.00001 0.00001 2.06947 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65803 0.00001 0.00000 0.00002 0.00002 2.65806 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63674 R24 2.05763 0.00000 0.00000 0.00001 0.00001 2.05763 R25 2.63882 0.00000 0.00000 0.00001 0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00001 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 0.00001 0.00000 0.00003 0.00003 2.07630 R33 2.07672 0.00003 0.00000 0.00008 0.00008 2.07680 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17271 -0.00082 0.00000 -0.00212 -0.00212 2.17059 A2 2.09388 -0.00025 0.00000 -0.00064 -0.00064 2.09324 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25300 -0.00047 0.00000 -0.00122 -0.00122 2.25178 A5 2.03687 -0.00051 0.00000 -0.00131 -0.00131 2.03557 A6 1.99331 0.00098 0.00000 0.00253 0.00253 1.99584 A7 1.88736 0.00007 0.00000 0.00016 0.00016 1.88752 A8 1.90975 0.00004 0.00000 -0.00025 -0.00025 1.90949 A9 2.03706 -0.00025 0.00000 -0.00034 -0.00034 2.03672 A10 1.85237 0.00038 0.00000 -0.00001 -0.00001 1.85237 A11 1.85202 -0.00039 0.00000 -0.00007 -0.00007 1.85194 A12 1.91560 0.00020 0.00000 0.00054 0.00054 1.91615 A13 1.93282 0.00003 0.00000 0.00008 0.00008 1.93290 A14 1.95281 -0.00009 0.00000 -0.00024 -0.00024 1.95256 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87953 0.00002 0.00000 0.00006 0.00006 1.87959 A17 1.86956 0.00000 0.00000 -0.00001 -0.00001 1.86956 A18 1.88145 0.00004 0.00000 0.00010 0.00010 1.88155 A19 1.91932 0.00002 0.00000 0.00004 0.00004 1.91936 A20 1.97610 -0.00006 0.00000 -0.00017 -0.00017 1.97593 A21 1.87227 0.00001 0.00000 0.00003 0.00003 1.87231 A22 1.90865 0.00003 0.00000 0.00008 0.00008 1.90872 A23 1.92279 -0.00002 0.00000 -0.00005 -0.00005 1.92274 A24 1.86347 0.00002 0.00000 0.00006 0.00006 1.86353 A25 1.94270 -0.00001 0.00000 -0.00002 -0.00002 1.94268 A26 1.92048 -0.00004 0.00000 -0.00011 -0.00011 1.92037 A27 1.96200 0.00001 0.00000 0.00003 0.00003 1.96203 A28 1.88172 0.00003 0.00000 0.00007 0.00007 1.88179 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87382 0.00001 0.00000 0.00003 0.00003 1.87386 A31 1.91054 0.00000 0.00000 -0.00001 -0.00001 1.91053 A32 1.95865 0.00001 0.00000 0.00002 0.00002 1.95867 A33 1.96228 -0.00005 0.00000 -0.00012 -0.00012 1.96215 A34 1.87425 0.00000 0.00000 0.00000 0.00000 1.87425 A35 1.87493 0.00003 0.00000 0.00007 0.00007 1.87500 A36 1.87927 0.00001 0.00000 0.00004 0.00004 1.87931 A37 2.10192 0.00000 0.00000 -0.00001 -0.00001 2.10191 A38 2.13605 0.00000 0.00000 0.00000 0.00000 2.13606 A39 2.04521 0.00000 0.00000 0.00001 0.00001 2.04521 A40 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12195 A53 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A54 2.07102 0.00000 0.00000 0.00001 0.00001 2.07103 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94469 -0.00014 0.00000 -0.00035 -0.00035 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88399 0.00002 0.00000 0.00005 0.00005 1.88404 A60 1.88278 0.00001 0.00000 0.00003 0.00003 1.88281 D1 3.11878 -0.00027 0.00000 0.00004 0.00004 3.11882 D2 -0.02235 0.00028 0.00000 0.00000 0.00000 -0.02235 D3 0.00894 -0.00028 0.00000 0.00002 0.00002 0.00897 D4 -3.13218 0.00028 0.00000 -0.00002 -0.00002 -3.13221 D5 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 D6 -2.06134 -0.00005 0.00000 -0.00013 -0.00013 -2.06147 D7 0.04296 -0.00002 0.00000 -0.00005 -0.00005 0.04291 D8 -1.02294 -0.00001 0.00000 -0.00003 -0.00003 -1.02297 D9 1.04976 -0.00006 0.00000 -0.00016 -0.00016 1.04961 D10 -3.12912 -0.00003 0.00000 -0.00008 -0.00008 -3.12920 D11 -1.39626 0.00111 0.00000 0.00000 0.00000 -1.39626 D12 2.87658 0.00060 0.00000 0.00006 0.00006 2.87664 D13 0.68869 0.00049 0.00000 -0.00020 -0.00020 0.68849 D14 1.74487 0.00057 0.00000 0.00004 0.00004 1.74492 D15 -0.26547 0.00006 0.00000 0.00010 0.00010 -0.26537 D16 -2.45336 -0.00005 0.00000 -0.00016 -0.00016 -2.45352 D17 0.96577 0.00015 0.00000 0.00010 0.00010 0.96587 D18 3.06283 0.00014 0.00000 0.00006 0.00006 3.06289 D19 -1.11299 0.00013 0.00000 0.00004 0.00004 -1.11295 D20 -1.06686 -0.00015 0.00000 0.00004 0.00004 -1.06682 D21 1.03019 -0.00016 0.00000 0.00001 0.00001 1.03020 D22 3.13756 -0.00018 0.00000 -0.00002 -0.00002 3.13754 D23 -3.06106 0.00000 0.00000 -0.00013 -0.00013 -3.06119 D24 -0.96401 -0.00001 0.00000 -0.00016 -0.00016 -0.96417 D25 1.14336 -0.00002 0.00000 -0.00019 -0.00019 1.14317 D26 1.04380 0.00011 0.00000 -0.00008 -0.00008 1.04371 D27 -1.09703 0.00010 0.00000 -0.00010 -0.00010 -1.09712 D28 3.13489 0.00010 0.00000 -0.00010 -0.00010 3.13479 D29 -3.13557 -0.00026 0.00000 -0.00015 -0.00015 -3.13572 D30 1.00679 -0.00026 0.00000 -0.00016 -0.00016 1.00663 D31 -1.04448 -0.00026 0.00000 -0.00017 -0.00017 -1.04464 D32 -1.14114 0.00008 0.00000 0.00006 0.00006 -1.14108 D33 3.00122 0.00008 0.00000 0.00005 0.00005 3.00127 D34 0.94995 0.00008 0.00000 0.00005 0.00005 0.95000 D35 -3.08481 -0.00005 0.00000 -0.00014 -0.00014 -3.08495 D36 -0.99989 -0.00005 0.00000 -0.00013 -0.00013 -1.00002 D37 1.08759 -0.00005 0.00000 -0.00014 -0.00014 1.08746 D38 -0.90469 -0.00010 0.00000 -0.00027 -0.00027 -0.90496 D39 1.18023 -0.00010 0.00000 -0.00026 -0.00026 1.17997 D40 -3.01547 -0.00010 0.00000 -0.00027 -0.00027 -3.01574 D41 1.13827 -0.00007 0.00000 -0.00017 -0.00017 1.13809 D42 -3.06000 -0.00006 0.00000 -0.00016 -0.00016 -3.06016 D43 -0.97252 -0.00007 0.00000 -0.00017 -0.00017 -0.97269 D44 -2.91345 0.00003 0.00000 0.00008 0.00008 -2.91338 D45 -0.83428 0.00004 0.00000 0.00009 0.00009 -0.83419 D46 1.28741 0.00003 0.00000 0.00007 0.00007 1.28747 D47 1.22300 0.00003 0.00000 0.00008 0.00008 1.22308 D48 -2.98102 0.00004 0.00000 0.00010 0.00010 -2.98092 D49 -0.85933 0.00003 0.00000 0.00007 0.00007 -0.85925 D50 -0.85705 0.00002 0.00000 0.00006 0.00006 -0.85698 D51 1.22212 0.00003 0.00000 0.00008 0.00008 1.22220 D52 -2.93937 0.00002 0.00000 0.00005 0.00005 -2.93932 D53 1.23842 -0.00008 0.00000 -0.00021 -0.00021 1.23821 D54 -1.90123 -0.00009 0.00000 -0.00024 -0.00024 -1.90146 D55 -2.95589 -0.00007 0.00000 -0.00017 -0.00017 -2.95605 D56 0.18765 -0.00008 0.00000 -0.00020 -0.00020 0.18745 D57 -0.88504 -0.00003 0.00000 -0.00007 -0.00007 -0.88511 D58 2.25850 -0.00004 0.00000 -0.00010 -0.00010 2.25840 D59 -3.13679 -0.00001 0.00000 -0.00003 -0.00003 -3.13682 D60 0.00769 -0.00001 0.00000 -0.00003 -0.00003 0.00766 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13892 0.00001 0.00000 0.00003 0.00003 3.13895 D64 -0.00652 0.00001 0.00000 0.00003 0.00003 -0.00648 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13696 0.00000 0.00000 0.00001 0.00001 3.13696 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D71 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D74 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D75 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D76 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D81 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D82 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 Item Value Threshold Converged? Maximum Force 0.019354 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029077 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.344214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352588 0.681551 0.324082 2 6 0 0.443182 -0.178636 0.950094 3 6 0 1.520205 0.094461 1.984853 4 1 0 2.427386 0.432855 1.455588 5 6 0 1.902620 -1.229150 2.690900 6 1 0 2.205558 -1.987859 1.957324 7 1 0 2.732853 -1.092885 3.390571 8 1 0 1.055380 -1.642702 3.252095 9 14 0 1.133215 1.446800 3.300188 10 6 0 -0.409534 0.967191 4.285746 11 1 0 -0.683373 1.749875 5.002927 12 1 0 -1.258074 0.822000 3.607560 13 1 0 -0.274763 0.034514 4.845366 14 6 0 0.888658 3.173518 2.548766 15 1 0 0.905810 3.925272 3.347094 16 1 0 1.682103 3.432535 1.837708 17 1 0 -0.069579 3.270366 2.027536 18 6 0 2.637666 1.558990 4.452986 19 6 0 3.848249 2.114169 3.994175 20 6 0 4.970951 2.203910 4.817796 21 6 0 4.910011 1.739682 6.133371 22 6 0 3.722466 1.187798 6.614696 23 6 0 2.604323 1.099748 5.782069 24 1 0 1.689602 0.667446 6.181050 25 1 0 3.665409 0.826273 7.638589 26 1 0 5.782115 1.809398 6.778605 27 1 0 5.891826 2.637376 4.435157 28 1 0 3.921022 2.488311 2.974214 29 6 0 -1.372034 0.295703 -0.710681 30 1 0 -2.378661 0.633105 -0.427717 31 1 0 -1.150650 0.757016 -1.683291 32 1 0 -1.407626 -0.789952 -0.853686 33 1 0 -0.268800 1.747463 0.529266 34 1 0 0.318949 -1.235510 0.696415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571029 1.518318 0.000000 4 H 3.011712 2.136940 1.103453 0.000000 5 C 3.786629 2.502787 1.548124 2.136266 0.000000 6 H 4.041947 2.719149 2.192378 2.482097 1.097973 7 H 4.698076 3.469060 2.203712 2.483013 1.094255 8 H 3.994719 2.795977 2.199931 3.068839 1.097169 9 Si 3.413272 2.939580 1.925796 2.470934 2.850250 10 C 3.972356 3.628583 3.127244 4.042700 3.565600 11 H 4.810647 4.627498 4.087166 4.898467 4.572463 12 H 3.408938 3.310237 3.298686 4.285445 3.877818 13 H 4.568011 3.966614 3.377579 4.353261 3.313543 14 C 3.563679 3.740473 3.193343 3.327755 4.520155 15 H 4.609110 4.775112 4.111969 4.253230 5.290773 16 H 3.741516 3.919610 3.345236 3.114409 4.744246 17 H 3.111883 3.649578 3.551845 3.822751 4.957344 18 C 5.172945 4.483900 3.079812 3.208861 3.379196 19 C 5.759254 5.110565 3.679183 3.360074 4.081885 20 C 7.130996 6.413761 4.937913 4.572832 5.071907 21 C 7.909641 7.106255 5.604260 5.454619 5.450593 22 C 7.512268 6.686447 5.242212 5.372483 4.954761 23 C 6.221561 5.445436 4.074894 4.381152 3.933380 24 H 6.202807 5.443558 4.238523 4.788460 3.977890 25 H 8.346691 7.491899 6.091155 6.317988 5.640197 26 H 8.975939 8.150340 6.639649 6.440775 6.402546 27 H 7.727800 7.054312 5.619740 5.073469 5.822905 28 H 5.343344 4.827530 3.531752 2.960080 4.239544 29 C 1.502958 2.505629 3.958718 4.375743 4.961782 30 H 2.161601 3.243468 4.616470 5.165755 5.614546 31 H 2.161514 3.217213 4.585600 4.770742 5.692174 32 H 2.159992 2.655714 4.172731 4.640616 4.869775 33 H 1.088710 2.096156 2.837550 3.139377 4.271762 34 H 2.065119 1.093970 2.207241 2.793795 2.546767 6 7 8 9 10 6 H 0.000000 7 H 1.770089 0.000000 8 H 1.765920 1.770703 0.000000 9 Si 3.840585 3.002834 3.090857 0.000000 10 C 4.581766 3.862622 3.166378 1.892465 0.000000 11 H 5.620701 4.727745 4.195027 2.508220 1.096326 12 H 4.755559 4.431858 3.398998 2.490606 1.095919 13 H 4.310774 3.526076 2.668492 2.522802 1.096004 14 C 5.359463 4.723546 4.870158 1.898946 3.093586 15 H 6.211757 5.340587 5.570792 2.489324 3.370673 16 H 5.446925 4.898458 5.305780 2.526513 4.055336 17 H 5.729756 5.361851 5.186840 2.528190 3.243407 18 C 4.358347 2.858361 3.767837 1.898657 3.108636 19 C 4.865577 3.448717 4.739713 2.880696 4.419195 20 C 5.779327 4.232601 5.707848 4.195779 5.546365 21 C 6.216751 4.504043 5.882214 4.730421 5.684014 22 C 5.837545 4.071343 5.141222 4.213937 4.748273 23 C 4.931633 3.247063 4.039928 2.905914 3.367474 24 H 5.015648 3.460334 3.783887 3.035840 2.844011 25 H 6.505942 4.753786 5.670046 5.061500 5.278880 26 H 7.103216 5.403705 6.833395 5.817485 6.727569 27 H 6.412568 4.998512 6.565814 5.034879 6.520657 28 H 4.900304 3.796059 5.035314 2.993806 4.773640 29 C 5.013190 5.966451 5.035211 4.867070 5.132405 30 H 5.794216 6.609534 5.523853 5.185813 5.119161 31 H 5.661496 6.651902 5.914664 5.525116 6.018540 32 H 4.732003 5.937091 4.863232 5.358508 5.522455 33 H 4.702598 5.026387 4.545379 3.119945 3.839241 34 H 2.390651 3.620187 2.690657 3.825893 4.273860 11 12 13 14 15 11 H 0.000000 12 H 1.771520 0.000000 13 H 1.770382 1.766126 0.000000 14 C 3.243601 3.355464 4.059712 0.000000 15 H 3.162221 3.792167 4.333194 1.096702 0.000000 16 H 4.294815 4.311834 4.941850 1.096472 1.767390 17 H 3.397291 3.146981 4.295696 1.095115 1.766782 18 C 3.371672 4.053972 3.310624 3.048242 3.133944 19 C 4.656811 5.281450 4.695606 3.459857 3.515217 20 C 5.675544 6.494236 5.676667 4.770089 4.653108 21 C 5.706483 6.728085 5.607890 5.574635 5.345443 22 C 4.724950 5.829448 4.520888 5.339039 5.109260 23 C 3.440737 4.441142 3.209559 4.206932 4.098491 24 H 2.861929 3.916061 2.458329 4.485019 4.388515 25 H 5.168332 6.363168 4.894275 6.255094 5.969599 26 H 6.705156 7.784263 6.601015 6.610468 6.326969 27 H 6.659074 7.423044 6.705966 5.373789 5.263355 28 H 5.085413 5.477295 5.208353 3.137794 3.360863 29 C 5.935839 4.351687 5.669381 4.900667 5.901515 30 H 5.797679 4.192238 5.708775 5.097894 5.989600 31 H 6.775664 5.292340 6.626654 5.282855 6.290600 32 H 6.424577 4.745890 5.868758 5.706022 6.725465 33 H 4.492830 3.363189 4.643593 2.729784 3.750029 34 H 5.335093 3.898091 4.379412 4.816150 5.831310 16 17 18 19 20 16 H 0.000000 17 H 1.769385 0.000000 18 C 3.356032 4.017559 0.000000 19 C 3.328758 4.533633 1.408632 0.000000 20 C 4.605102 5.859165 2.448107 1.395300 0.000000 21 C 5.633637 6.633037 2.831942 2.417382 1.396409 22 C 5.658759 6.305452 2.446951 2.782286 2.412478 23 C 4.674438 5.094884 1.406584 2.402700 2.783869 24 H 5.148825 5.207839 2.163304 3.396349 3.871232 25 H 6.661556 7.169912 3.426543 3.869607 3.399882 26 H 6.622473 7.677851 3.919027 3.403788 2.158333 27 H 5.010069 6.460314 3.428234 2.155091 1.087344 28 H 2.682530 4.175249 2.167350 1.088852 2.140567 29 C 5.065743 4.247687 6.658606 7.259053 8.627790 30 H 5.427592 4.279635 7.059891 7.779530 9.165131 31 H 5.251697 4.610410 7.255921 7.685341 9.046083 32 H 5.883827 5.155385 7.074085 7.717506 9.045173 33 H 2.890936 2.145632 4.886578 5.393530 6.786371 34 H 4.995136 4.714420 5.224701 5.878055 7.103275 21 22 23 24 25 21 C 0.000000 22 C 1.395174 0.000000 23 C 2.418496 1.396877 0.000000 24 H 3.394554 2.142744 1.087559 0.000000 25 H 2.156161 1.087342 2.155773 2.460378 0.000000 26 H 1.087085 2.157639 3.405151 4.290664 2.487278 27 H 2.157254 3.399675 3.871195 4.958574 4.301046 28 H 3.393938 3.870901 3.397919 4.310289 4.958236 29 C 9.401606 8.967214 7.655958 7.550349 9.765636 30 H 9.868998 9.334186 7.975546 7.760654 10.081339 31 H 9.939690 9.632727 8.363544 8.361992 10.492695 32 H 9.753489 9.273946 7.981224 7.823321 10.023303 33 H 7.630605 7.299034 6.022152 6.078194 8.177351 34 H 7.712983 7.244474 6.044852 5.964994 7.977689 26 27 28 29 30 26 H 0.000000 27 H 2.487837 0.000000 28 H 4.289287 2.457772 0.000000 29 C 10.467212 9.204713 6.811932 0.000000 30 H 10.950480 9.801306 7.396008 1.098729 0.000000 31 H 10.989742 9.516702 7.100112 1.098995 1.760633 32 H 10.802818 9.643673 7.334461 1.095611 1.774669 33 H 8.698946 7.348554 4.907264 2.205039 2.570821 34 H 8.724144 7.748187 5.659518 2.680290 3.468789 31 32 33 34 31 H 0.000000 32 H 1.774088 0.000000 33 H 2.579544 3.106115 0.000000 34 H 3.434076 2.362710 3.044916 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2647022 0.3029543 0.2989480 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6402170106 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000298 -0.000737 Rot= 1.000000 0.000062 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937188009 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004984086 0.006700726 -0.005808544 2 6 0.004297993 -0.006543906 0.006468541 3 6 0.001575675 -0.001762024 -0.000354385 4 1 -0.000476908 0.001366257 0.000084195 5 6 0.000118858 0.000055645 0.000061154 6 1 -0.000017870 0.000008620 -0.000000336 7 1 0.000018025 -0.000032679 0.000012389 8 1 -0.000001175 -0.000002405 0.000014935 9 14 0.000054644 -0.000042795 0.000026936 10 6 -0.000019400 -0.000023666 -0.000042230 11 1 0.000058222 -0.000057954 0.000078424 12 1 -0.000049566 0.000107305 0.000017785 13 1 -0.000035901 -0.000061919 -0.000100188 14 6 -0.000024786 0.000005882 -0.000007352 15 1 0.000046630 0.000011472 -0.000004640 16 1 -0.000031922 -0.000022971 -0.000035242 17 1 -0.000020265 0.000035495 0.000046613 18 6 -0.000030118 0.000010814 0.000040567 19 6 0.000016005 -0.000060738 -0.000015709 20 6 -0.000005316 0.000004674 0.000005143 21 6 -0.000004968 -0.000001183 0.000001024 22 6 -0.000000843 0.000003651 -0.000001046 23 6 -0.000029129 0.000095690 0.000027808 24 1 0.000002509 -0.000013398 -0.000004091 25 1 -0.000000674 -0.000003003 0.000000365 26 1 -0.000002218 0.000001614 0.000002494 27 1 -0.000001648 0.000002334 0.000002773 28 1 0.000000052 -0.000002942 0.000001169 29 6 -0.000486713 0.000328797 -0.000412118 30 1 -0.000020966 -0.000046881 -0.000051482 31 1 -0.000071797 0.000002491 0.000002285 32 1 0.000052594 0.000004275 0.000005269 33 1 -0.000226395 0.000343801 -0.000216957 34 1 0.000301456 -0.000411078 0.000154454 ------------------------------------------------------------------- Cartesian Forces: Max 0.006700726 RMS 0.001453736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011237084 RMS 0.000864953 Search for a local minimum. Step number 125 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845776 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05736 0.00028 0.00000 0.00123 0.00123 2.05860 R4 2.86920 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08522 -0.00002 0.00000 -0.00007 -0.00007 2.08516 R7 2.92553 0.00005 0.00000 0.00022 0.00022 2.92575 R8 3.63923 0.00002 0.00000 0.00011 0.00011 3.63934 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06784 0.00002 0.00000 0.00008 0.00008 2.06792 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57624 0.00002 0.00000 0.00009 0.00009 3.57633 R13 3.58849 0.00003 0.00000 0.00015 0.00015 3.58864 R14 3.58794 0.00000 0.00000 -0.00001 -0.00001 3.58793 R15 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07175 R16 2.07099 0.00001 0.00000 0.00005 0.00005 2.07104 R17 2.07115 -0.00001 0.00000 -0.00002 -0.00002 2.07112 R18 2.07247 0.00000 0.00000 0.00002 0.00002 2.07248 R19 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07202 R20 2.06947 0.00000 0.00000 -0.00001 -0.00001 2.06946 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66190 R22 2.65806 -0.00001 0.00000 -0.00003 -0.00003 2.65803 R23 2.63674 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R25 2.63883 0.00000 0.00000 -0.00001 -0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07627 R33 2.07680 -0.00002 0.00000 -0.00008 -0.00008 2.07672 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17059 0.00048 0.00000 0.00213 0.00213 2.17272 A2 2.09324 0.00014 0.00000 0.00064 0.00064 2.09388 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25178 0.00027 0.00000 0.00121 0.00121 2.25299 A5 2.03557 0.00029 0.00000 0.00131 0.00131 2.03688 A6 1.99584 -0.00057 0.00000 -0.00253 -0.00253 1.99331 A7 1.88752 -0.00003 0.00000 -0.00018 -0.00018 1.88734 A8 1.90949 0.00020 0.00000 0.00027 0.00027 1.90976 A9 2.03672 -0.00005 0.00000 0.00031 0.00031 2.03703 A10 1.85237 0.00039 0.00000 0.00003 0.00003 1.85239 A11 1.85194 -0.00034 0.00000 0.00005 0.00005 1.85200 A12 1.91615 -0.00013 0.00000 -0.00051 -0.00051 1.91564 A13 1.93290 -0.00002 0.00000 -0.00008 -0.00008 1.93282 A14 1.95256 0.00005 0.00000 0.00024 0.00024 1.95280 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87959 -0.00001 0.00000 -0.00006 -0.00006 1.87954 A17 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A18 1.88155 -0.00002 0.00000 -0.00010 -0.00010 1.88144 A19 1.91936 0.00000 0.00000 -0.00002 -0.00002 1.91934 A20 1.97593 0.00003 0.00000 0.00012 0.00012 1.97605 A21 1.87231 -0.00001 0.00000 -0.00002 -0.00002 1.87229 A22 1.90872 -0.00001 0.00000 -0.00004 -0.00004 1.90868 A23 1.92274 0.00001 0.00000 0.00003 0.00003 1.92277 A24 1.86353 -0.00001 0.00000 -0.00006 -0.00006 1.86347 A25 1.94268 0.00001 0.00000 0.00003 0.00003 1.94271 A26 1.92037 0.00003 0.00000 0.00012 0.00012 1.92049 A27 1.96203 -0.00001 0.00000 -0.00006 -0.00006 1.96197 A28 1.88179 -0.00002 0.00000 -0.00007 -0.00007 1.88171 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87386 -0.00001 0.00000 -0.00003 -0.00003 1.87383 A31 1.91053 0.00001 0.00000 0.00003 0.00003 1.91056 A32 1.95867 -0.00001 0.00000 -0.00005 -0.00005 1.95862 A33 1.96215 0.00003 0.00000 0.00013 0.00013 1.96228 A34 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87425 A35 1.87500 -0.00002 0.00000 -0.00007 -0.00007 1.87493 A36 1.87931 -0.00001 0.00000 -0.00004 -0.00004 1.87927 A37 2.10191 0.00000 0.00000 0.00002 0.00002 2.10193 A38 2.13606 0.00000 0.00000 -0.00002 -0.00002 2.13604 A39 2.04521 0.00000 0.00000 0.00000 0.00000 2.04521 A40 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 0.00001 0.00001 2.12195 A53 2.09020 0.00000 0.00000 -0.00001 -0.00001 2.09020 A54 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00035 0.00035 1.94469 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88404 -0.00001 0.00000 -0.00005 -0.00005 1.88399 A60 1.88281 -0.00001 0.00000 -0.00002 -0.00002 1.88278 D1 3.11882 -0.00030 0.00000 -0.00006 -0.00006 3.11876 D2 -0.02235 0.00030 0.00000 0.00006 0.00006 -0.02229 D3 0.00897 -0.00030 0.00000 -0.00008 -0.00008 0.00888 D4 -3.13221 0.00029 0.00000 0.00004 0.00004 -3.13217 D5 2.14914 -0.00005 0.00000 -0.00022 -0.00022 2.14892 D6 -2.06147 -0.00002 0.00000 -0.00010 -0.00010 -2.06157 D7 0.04291 -0.00004 0.00000 -0.00017 -0.00017 0.04274 D8 -1.02297 -0.00003 0.00000 -0.00015 -0.00015 -1.02312 D9 1.04961 -0.00001 0.00000 -0.00003 -0.00003 1.04958 D10 -3.12920 -0.00002 0.00000 -0.00010 -0.00010 -3.12930 D11 -1.39626 0.00111 0.00000 0.00000 0.00000 -1.39626 D12 2.87664 0.00056 0.00000 -0.00008 -0.00008 2.87655 D13 0.68849 0.00060 0.00000 0.00014 0.00014 0.68863 D14 1.74492 0.00052 0.00000 -0.00012 -0.00012 1.74480 D15 -0.26537 -0.00003 0.00000 -0.00020 -0.00020 -0.26557 D16 -2.45352 0.00002 0.00000 0.00002 0.00002 -2.45350 D17 0.96587 0.00008 0.00000 -0.00016 -0.00016 0.96571 D18 3.06289 0.00009 0.00000 -0.00013 -0.00013 3.06277 D19 -1.11295 0.00009 0.00000 -0.00010 -0.00010 -1.11305 D20 -1.06682 -0.00019 0.00000 -0.00011 -0.00011 -1.06693 D21 1.03020 -0.00018 0.00000 -0.00007 -0.00007 1.03013 D22 3.13754 -0.00018 0.00000 -0.00005 -0.00005 3.13750 D23 -3.06119 0.00007 0.00000 0.00006 0.00006 -3.06113 D24 -0.96417 0.00007 0.00000 0.00010 0.00010 -0.96407 D25 1.14317 0.00008 0.00000 0.00012 0.00012 1.14330 D26 1.04371 0.00011 0.00000 -0.00012 -0.00012 1.04359 D27 -1.09712 0.00011 0.00000 -0.00014 -0.00014 -1.09726 D28 3.13479 0.00011 0.00000 -0.00012 -0.00012 3.13468 D29 -3.13572 -0.00022 0.00000 -0.00011 -0.00011 -3.13583 D30 1.00663 -0.00023 0.00000 -0.00013 -0.00013 1.00650 D31 -1.04464 -0.00022 0.00000 -0.00011 -0.00011 -1.04475 D32 -1.14108 -0.00001 0.00000 -0.00030 -0.00030 -1.14138 D33 3.00127 -0.00001 0.00000 -0.00031 -0.00031 3.00096 D34 0.95000 -0.00001 0.00000 -0.00029 -0.00029 0.94971 D35 -3.08495 -0.00009 0.00000 -0.00038 -0.00038 -3.08533 D36 -1.00002 -0.00009 0.00000 -0.00038 -0.00038 -1.00040 D37 1.08746 -0.00008 0.00000 -0.00037 -0.00037 1.08708 D38 -0.90496 -0.00006 0.00000 -0.00028 -0.00028 -0.90524 D39 1.17997 -0.00006 0.00000 -0.00027 -0.00027 1.17970 D40 -3.01574 -0.00006 0.00000 -0.00027 -0.00027 -3.01601 D41 1.13809 -0.00008 0.00000 -0.00036 -0.00036 1.13773 D42 -3.06016 -0.00008 0.00000 -0.00036 -0.00036 -3.06052 D43 -0.97269 -0.00008 0.00000 -0.00035 -0.00035 -0.97304 D44 -2.91338 0.00004 0.00000 0.00017 0.00017 -2.91320 D45 -0.83419 0.00003 0.00000 0.00015 0.00015 -0.83404 D46 1.28747 0.00004 0.00000 0.00016 0.00016 1.28764 D47 1.22308 0.00003 0.00000 0.00015 0.00015 1.22323 D48 -2.98092 0.00003 0.00000 0.00013 0.00013 -2.98079 D49 -0.85925 0.00003 0.00000 0.00013 0.00013 -0.85912 D50 -0.85698 0.00004 0.00000 0.00018 0.00018 -0.85681 D51 1.22220 0.00003 0.00000 0.00015 0.00015 1.22236 D52 -2.93932 0.00004 0.00000 0.00016 0.00016 -2.93916 D53 1.23821 -0.00005 0.00000 -0.00021 -0.00021 1.23800 D54 -1.90146 -0.00006 0.00000 -0.00026 -0.00026 -1.90172 D55 -2.95605 -0.00005 0.00000 -0.00023 -0.00023 -2.95629 D56 0.18745 -0.00006 0.00000 -0.00028 -0.00028 0.18717 D57 -0.88511 -0.00007 0.00000 -0.00031 -0.00031 -0.88541 D58 2.25840 -0.00008 0.00000 -0.00035 -0.00035 2.25805 D59 -3.13682 -0.00001 0.00000 -0.00004 -0.00004 -3.13686 D60 0.00766 -0.00001 0.00000 -0.00005 -0.00005 0.00761 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13895 0.00001 0.00000 0.00004 0.00004 3.13900 D64 -0.00648 0.00001 0.00000 0.00006 0.00006 -0.00643 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13696 0.00000 0.00000 0.00001 0.00001 3.13698 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D71 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13934 0.00000 0.00000 0.00000 0.00000 3.13935 D74 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D76 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13878 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00121 0.00000 0.00000 0.00000 0.00000 0.00120 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13944 0.00000 0.00000 -0.00001 -0.00001 -3.13945 D81 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D82 0.00130 0.00000 0.00000 -0.00001 -0.00001 0.00129 Item Value Threshold Converged? Maximum Force 0.011237 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029062 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-3.746077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365497 0.689431 0.311535 2 6 0 0.447167 -0.185109 0.952489 3 6 0 1.524449 0.090549 1.988532 4 1 0 2.431538 0.428932 1.459177 5 6 0 1.907754 -1.231660 2.696969 6 1 0 2.211630 -1.991236 1.964722 7 1 0 2.737578 -1.093764 3.396868 8 1 0 1.060594 -1.645053 3.258461 9 14 0 1.136033 1.444147 3.302236 10 6 0 -0.406865 0.964616 4.287686 11 1 0 -0.681316 1.747722 5.004164 12 1 0 -1.255214 0.818471 3.609419 13 1 0 -0.271800 0.032453 4.848067 14 6 0 0.890670 3.170032 2.548962 15 1 0 0.907190 3.922635 3.346516 16 1 0 1.684175 3.428736 1.837867 17 1 0 -0.067450 3.265931 2.027354 18 6 0 2.639946 1.558558 4.455505 19 6 0 3.850441 2.113748 3.996512 20 6 0 4.972726 2.205135 4.820514 21 6 0 4.911435 1.742600 6.136662 22 6 0 3.723965 1.190747 6.618171 23 6 0 2.606246 1.101043 5.785160 24 1 0 1.691568 0.668789 6.184292 25 1 0 3.666632 0.830527 7.642509 26 1 0 5.783215 1.813602 6.782196 27 1 0 5.893554 2.638567 4.437720 28 1 0 3.923480 2.486590 2.976096 29 6 0 -1.385310 0.302306 -0.724438 30 1 0 -2.392343 0.639304 -0.442503 31 1 0 -1.163917 0.762888 -1.697346 32 1 0 -1.420164 -0.783479 -0.866526 33 1 0 -0.284179 1.756689 0.514170 34 1 0 0.325944 -1.243819 0.701694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596705 1.519839 0.000000 4 H 3.034526 2.138108 1.103417 0.000000 5 C 3.814257 2.504355 1.548239 2.136363 0.000000 6 H 4.069470 2.720302 2.192400 2.482167 1.097944 7 H 4.725266 3.470825 2.204017 2.483327 1.094295 8 H 4.020936 2.797363 2.200045 3.068929 1.097200 9 Si 3.430522 2.941143 1.925853 2.471004 2.849885 10 C 3.985877 3.629707 3.127311 4.042765 3.565315 11 H 4.820839 4.628756 4.087255 4.898571 4.571997 12 H 3.418228 3.311276 3.299041 4.285723 3.878140 13 H 4.584814 3.967338 3.377399 4.353138 3.312953 14 C 3.568952 3.741977 3.193583 3.327993 4.520095 15 H 4.613507 4.776666 4.112178 4.253427 5.290538 16 H 3.746284 3.920964 3.345401 3.114608 4.744190 17 H 3.109858 3.651005 3.552280 3.823130 4.957634 18 C 5.192356 4.485507 3.079827 3.208967 3.378442 19 C 5.777705 5.112054 3.679070 3.360054 4.081005 20 C 7.150167 6.415261 4.937834 4.572868 5.071002 21 C 7.930150 7.107840 5.604277 5.454767 5.449753 22 C 7.533172 6.688074 5.242314 5.372704 4.954039 23 C 6.241895 5.447065 4.075017 4.381368 3.932724 24 H 6.222638 5.445130 4.238713 4.788716 3.977419 25 H 8.367864 7.493519 6.091302 6.318253 5.639559 26 H 8.996659 8.151916 6.639669 6.440930 6.401710 27 H 7.745983 7.055714 5.619607 5.073437 5.821981 28 H 5.359570 4.828842 3.531521 2.959881 4.238685 29 C 1.504368 2.531330 3.983936 4.399152 4.990326 30 H 2.163144 3.269324 4.642449 5.189458 5.643371 31 H 2.162977 3.242825 4.611404 4.796087 5.720436 32 H 2.160929 2.674656 4.193570 4.659875 4.896366 33 H 1.089363 2.120747 2.867212 3.167190 4.301095 34 H 2.089921 1.094742 2.207466 2.793815 2.546251 6 7 8 9 10 6 H 0.000000 7 H 1.770062 0.000000 8 H 1.765924 1.770693 0.000000 9 Si 3.840275 3.002481 3.090431 0.000000 10 C 4.581456 3.862383 3.165930 1.892511 0.000000 11 H 5.620245 4.727185 4.194360 2.508282 1.096321 12 H 4.755890 4.432179 3.399278 2.490763 1.095947 13 H 4.310037 3.525720 2.667611 2.522790 1.095991 14 C 5.359567 4.723343 4.870042 1.899026 3.093641 15 H 6.211665 5.340141 5.570497 2.489424 3.370819 16 H 5.447055 4.898280 5.305684 2.526545 4.055361 17 H 5.730264 5.361967 5.187087 2.528357 3.243509 18 C 4.357579 2.857456 3.767013 1.898650 3.108696 19 C 4.864645 3.447632 4.738834 2.880693 4.419270 20 C 5.778298 4.231476 5.706902 4.195770 5.546422 21 C 6.215751 4.503008 5.881259 4.730402 5.684038 22 C 5.836674 4.070472 5.140326 4.213909 4.748269 23 C 4.930888 3.246284 4.039096 2.905884 3.367474 24 H 5.015074 3.459835 3.783184 3.035795 2.843950 25 H 6.505124 4.753052 5.669198 5.061465 5.278844 26 H 7.102187 5.402696 6.832433 5.817466 6.727589 27 H 6.411502 4.997384 6.564872 5.034874 6.520728 28 H 4.899412 3.795043 5.034513 2.993813 4.773737 29 C 5.042806 5.994363 5.063412 4.886213 5.149504 30 H 5.823319 6.637800 5.553215 5.207714 5.140295 31 H 5.691244 6.679808 5.941940 5.545241 6.036093 32 H 4.760732 5.963189 4.889988 5.373550 5.536109 33 H 4.730762 5.056288 4.572898 3.144519 3.857700 34 H 2.389494 3.619732 2.690308 3.826777 4.274755 11 12 13 14 15 11 H 0.000000 12 H 1.771492 0.000000 13 H 1.770373 1.766119 0.000000 14 C 3.243782 3.355477 4.059756 0.000000 15 H 3.162498 3.792222 4.333381 1.096711 0.000000 16 H 4.294974 4.311832 4.941851 1.096466 1.767389 17 H 3.397526 3.147026 4.295761 1.095109 1.766740 18 C 3.371586 4.054117 3.310796 3.048233 3.133873 19 C 4.656840 5.281600 4.695722 3.459969 3.515294 20 C 5.675487 6.494369 5.676827 4.770132 4.653070 21 C 5.706263 6.728190 5.608119 5.574559 5.345226 22 C 4.724589 5.829529 4.521178 5.338875 5.108929 23 C 3.440380 4.441236 3.209857 4.206768 4.098190 24 H 2.861360 3.916109 2.458706 4.484783 4.388136 25 H 5.167859 6.363217 4.894596 6.254875 5.969188 26 H 6.704916 7.784361 6.601253 6.610383 6.326731 27 H 6.659082 7.423188 6.706101 5.373892 5.263400 28 H 5.085581 5.477463 5.208401 3.138069 3.361166 29 C 5.949934 4.366425 5.689072 4.911118 5.910584 30 H 5.815702 4.212272 5.731937 5.111910 6.001987 31 H 6.790658 5.307841 6.646189 5.295923 6.301906 32 H 6.435672 4.756840 5.885665 5.712772 6.731553 33 H 4.507532 3.376941 4.664312 2.741932 3.759371 34 H 5.336210 3.899739 4.379335 4.818028 5.833110 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356054 4.017590 0.000000 19 C 3.328911 4.533760 1.408619 0.000000 20 C 4.605209 5.859216 2.448092 1.395297 0.000000 21 C 5.633640 6.632966 2.831929 2.417375 1.396403 22 C 5.658679 6.305300 2.446938 2.782270 2.412459 23 C 4.674344 5.094752 1.406569 2.402676 2.783844 24 H 5.148668 5.207631 2.163288 3.396324 3.871207 25 H 6.661433 7.169694 3.426529 3.869591 3.399865 26 H 6.622474 7.677763 3.919014 3.403782 2.158329 27 H 5.010237 6.460419 3.428220 2.155089 1.087344 28 H 2.682851 4.175525 2.167338 1.088850 2.140564 29 C 5.075600 4.253491 6.679271 7.278859 8.648230 30 H 5.440498 4.290045 7.082334 7.800718 9.186698 31 H 5.264609 4.619616 7.277365 7.706401 9.067577 32 H 5.890112 5.157722 7.091801 7.734490 9.063293 33 H 2.902127 2.148141 4.911608 5.417498 6.810342 34 H 4.996844 4.716988 5.224846 5.878023 7.102995 21 22 23 24 25 21 C 0.000000 22 C 1.395162 0.000000 23 C 2.418479 1.396871 0.000000 24 H 3.394536 2.142738 1.087560 0.000000 25 H 2.156150 1.087342 2.155769 2.460372 0.000000 26 H 1.087086 2.157629 3.405135 4.290647 2.487267 27 H 2.157248 3.399656 3.871170 4.958550 4.301029 28 H 3.393929 3.870882 3.397894 4.310262 4.958218 29 C 9.423276 8.989323 7.677589 7.571792 9.788101 30 H 9.891807 9.357694 7.998931 7.784190 10.105205 31 H 9.961998 9.655168 8.385486 8.383488 10.515306 32 H 9.773170 9.294101 8.000520 7.842576 10.044111 33 H 7.655523 7.324230 6.047129 6.102245 8.202432 34 H 7.712606 7.244195 6.044814 5.965055 7.977344 26 27 28 29 30 26 H 0.000000 27 H 2.487831 0.000000 28 H 4.289280 2.457770 0.000000 29 C 10.489104 9.224307 6.829956 0.000000 30 H 10.973377 9.821900 7.415451 1.098713 0.000000 31 H 11.012232 9.537562 7.119959 1.098954 1.760379 32 H 10.822958 9.661050 7.349396 1.095597 1.774610 33 H 8.723798 7.371319 4.929324 2.204964 2.570627 34 H 8.723653 7.747844 5.659604 2.711595 3.499204 31 32 33 34 31 H 0.000000 32 H 1.774028 0.000000 33 H 2.579220 3.106321 0.000000 34 H 3.464383 2.391677 3.067647 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639821 0.3019972 0.2979934 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5506957202 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000265 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936963070 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011296355 -0.011121872 0.007126330 2 6 -0.011995001 0.011407612 -0.006453413 3 6 0.000523851 -0.001332586 -0.001240203 4 1 -0.000463627 0.001429566 0.000059082 5 6 -0.000108408 -0.000061870 -0.000106667 6 1 0.000001996 -0.000022432 -0.000010552 7 1 -0.000002313 0.000052402 -0.000053232 8 1 0.000021680 0.000022009 -0.000001778 9 14 -0.000162365 0.000100875 -0.000030896 10 6 -0.000029377 -0.000038044 -0.000060279 11 1 0.000078249 -0.000051671 0.000087835 12 1 0.000010576 0.000104447 -0.000001966 13 1 -0.000038492 -0.000069665 -0.000080695 14 6 -0.000001014 -0.000039626 -0.000041249 15 1 0.000051260 -0.000007135 -0.000001917 16 1 -0.000025564 -0.000016646 -0.000037136 17 1 -0.000028106 -0.000021868 0.000035091 18 6 -0.000025334 -0.000003826 0.000026931 19 6 0.000025723 -0.000061637 -0.000024344 20 6 0.000000037 0.000009137 0.000000497 21 6 0.000003814 0.000001504 0.000002661 22 6 -0.000004426 0.000001703 0.000007472 23 6 -0.000038627 0.000084969 0.000040281 24 1 0.000002482 -0.000012753 -0.000004830 25 1 -0.000001275 -0.000002729 0.000000145 26 1 -0.000002110 0.000001647 0.000001945 27 1 -0.000002201 0.000002693 0.000002625 28 1 -0.000000095 -0.000000713 -0.000001035 29 6 0.000824559 -0.000566341 0.000725970 30 1 0.000026096 0.000007876 0.000123951 31 1 0.000082520 0.000066708 0.000014656 32 1 -0.000026445 0.000000847 -0.000073513 33 1 0.000464115 -0.000578979 0.000301190 34 1 -0.000458537 0.000716396 -0.000332960 ------------------------------------------------------------------- Cartesian Forces: Max 0.011995001 RMS 0.002478895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019354366 RMS 0.001477587 Search for a local minimum. Step number 126 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847120 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84018 R3 2.05860 -0.00048 0.00000 -0.00123 -0.00123 2.05736 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86921 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08516 0.00003 0.00000 0.00007 0.00007 2.08523 R7 2.92575 -0.00009 0.00000 -0.00023 -0.00023 2.92552 R8 3.63934 -0.00004 0.00000 -0.00011 -0.00011 3.63923 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06792 -0.00003 0.00000 -0.00008 -0.00008 2.06784 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57633 -0.00004 0.00000 -0.00009 -0.00009 3.57624 R13 3.58864 -0.00006 0.00000 -0.00015 -0.00015 3.58849 R14 3.58793 0.00000 0.00000 0.00001 0.00001 3.58794 R15 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R16 2.07104 -0.00002 0.00000 -0.00006 -0.00006 2.07098 R17 2.07112 0.00001 0.00000 0.00003 0.00003 2.07115 R18 2.07248 -0.00001 0.00000 -0.00002 -0.00002 2.07247 R19 2.07202 0.00000 0.00000 0.00001 0.00001 2.07203 R20 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R21 2.66190 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65803 0.00001 0.00000 0.00002 0.00002 2.65806 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05763 0.00000 0.00000 0.00001 0.00001 2.05763 R25 2.63882 0.00000 0.00000 0.00001 0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 0.00001 0.00000 0.00003 0.00003 2.07630 R33 2.07672 0.00003 0.00000 0.00008 0.00008 2.07680 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17272 -0.00082 0.00000 -0.00212 -0.00212 2.17059 A2 2.09388 -0.00025 0.00000 -0.00064 -0.00064 2.09324 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25299 -0.00047 0.00000 -0.00122 -0.00122 2.25177 A5 2.03688 -0.00051 0.00000 -0.00131 -0.00131 2.03557 A6 1.99331 0.00098 0.00000 0.00253 0.00253 1.99584 A7 1.88734 0.00007 0.00000 0.00016 0.00016 1.88750 A8 1.90976 0.00004 0.00000 -0.00026 -0.00026 1.90951 A9 2.03703 -0.00025 0.00000 -0.00034 -0.00034 2.03669 A10 1.85239 0.00038 0.00000 -0.00001 -0.00001 1.85239 A11 1.85200 -0.00038 0.00000 -0.00007 -0.00007 1.85192 A12 1.91564 0.00020 0.00000 0.00054 0.00054 1.91618 A13 1.93282 0.00003 0.00000 0.00008 0.00008 1.93291 A14 1.95280 -0.00009 0.00000 -0.00024 -0.00024 1.95256 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94420 A16 1.87954 0.00002 0.00000 0.00006 0.00006 1.87960 A17 1.86956 0.00000 0.00000 -0.00001 -0.00001 1.86955 A18 1.88144 0.00004 0.00000 0.00010 0.00010 1.88154 A19 1.91934 0.00002 0.00000 0.00004 0.00004 1.91938 A20 1.97605 -0.00006 0.00000 -0.00017 -0.00017 1.97589 A21 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A22 1.90868 0.00003 0.00000 0.00007 0.00007 1.90876 A23 1.92277 -0.00002 0.00000 -0.00005 -0.00005 1.92272 A24 1.86347 0.00002 0.00000 0.00006 0.00006 1.86354 A25 1.94271 -0.00001 0.00000 -0.00002 -0.00002 1.94269 A26 1.92049 -0.00004 0.00000 -0.00011 -0.00011 1.92038 A27 1.96197 0.00001 0.00000 0.00003 0.00003 1.96201 A28 1.88171 0.00003 0.00000 0.00007 0.00007 1.88179 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87383 0.00001 0.00000 0.00003 0.00003 1.87386 A31 1.91056 0.00000 0.00000 -0.00001 -0.00001 1.91055 A32 1.95862 0.00001 0.00000 0.00002 0.00002 1.95865 A33 1.96228 -0.00005 0.00000 -0.00012 -0.00012 1.96216 A34 1.87425 0.00000 0.00000 0.00000 0.00000 1.87425 A35 1.87493 0.00003 0.00000 0.00007 0.00007 1.87500 A36 1.87927 0.00001 0.00000 0.00004 0.00004 1.87930 A37 2.10193 0.00000 0.00000 -0.00001 -0.00001 2.10192 A38 2.13604 0.00000 0.00000 0.00000 0.00000 2.13604 A39 2.04521 0.00000 0.00000 0.00001 0.00001 2.04522 A40 2.12303 0.00000 0.00000 0.00000 0.00000 2.12303 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12194 A53 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A54 2.07103 0.00000 0.00000 0.00001 0.00001 2.07104 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94469 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88399 0.00002 0.00000 0.00005 0.00005 1.88404 A60 1.88278 0.00001 0.00000 0.00003 0.00003 1.88281 D1 3.11876 -0.00027 0.00000 0.00004 0.00004 3.11880 D2 -0.02229 0.00028 0.00000 0.00000 0.00000 -0.02230 D3 0.00888 -0.00028 0.00000 0.00002 0.00002 0.00891 D4 -3.13217 0.00028 0.00000 -0.00002 -0.00002 -3.13219 D5 2.14892 0.00000 0.00000 0.00000 0.00000 2.14892 D6 -2.06157 -0.00005 0.00000 -0.00012 -0.00012 -2.06169 D7 0.04274 -0.00002 0.00000 -0.00005 -0.00005 0.04269 D8 -1.02312 -0.00001 0.00000 -0.00003 -0.00003 -1.02315 D9 1.04958 -0.00006 0.00000 -0.00016 -0.00016 1.04942 D10 -3.12930 -0.00003 0.00000 -0.00008 -0.00008 -3.12938 D11 -1.39626 0.00111 0.00000 0.00000 0.00000 -1.39626 D12 2.87655 0.00060 0.00000 0.00006 0.00006 2.87661 D13 0.68863 0.00049 0.00000 -0.00020 -0.00020 0.68843 D14 1.74480 0.00057 0.00000 0.00004 0.00004 1.74484 D15 -0.26557 0.00006 0.00000 0.00010 0.00010 -0.26547 D16 -2.45350 -0.00005 0.00000 -0.00015 -0.00015 -2.45365 D17 0.96571 0.00015 0.00000 0.00010 0.00010 0.96580 D18 3.06277 0.00014 0.00000 0.00006 0.00006 3.06283 D19 -1.11305 0.00013 0.00000 0.00004 0.00004 -1.11302 D20 -1.06693 -0.00015 0.00000 0.00004 0.00004 -1.06689 D21 1.03013 -0.00016 0.00000 0.00001 0.00001 1.03014 D22 3.13750 -0.00017 0.00000 -0.00002 -0.00002 3.13748 D23 -3.06113 0.00000 0.00000 -0.00013 -0.00013 -3.06126 D24 -0.96407 -0.00001 0.00000 -0.00016 -0.00016 -0.96423 D25 1.14330 -0.00002 0.00000 -0.00019 -0.00019 1.14311 D26 1.04359 0.00011 0.00000 -0.00008 -0.00008 1.04351 D27 -1.09726 0.00010 0.00000 -0.00009 -0.00009 -1.09735 D28 3.13468 0.00010 0.00000 -0.00010 -0.00010 3.13458 D29 -3.13583 -0.00026 0.00000 -0.00015 -0.00015 -3.13598 D30 1.00650 -0.00026 0.00000 -0.00016 -0.00016 1.00634 D31 -1.04475 -0.00026 0.00000 -0.00016 -0.00016 -1.04491 D32 -1.14138 0.00008 0.00000 0.00006 0.00006 -1.14131 D33 3.00096 0.00008 0.00000 0.00005 0.00005 3.00101 D34 0.94971 0.00008 0.00000 0.00005 0.00005 0.94976 D35 -3.08533 -0.00005 0.00000 -0.00013 -0.00013 -3.08547 D36 -1.00040 -0.00005 0.00000 -0.00013 -0.00013 -1.00052 D37 1.08708 -0.00005 0.00000 -0.00014 -0.00014 1.08695 D38 -0.90524 -0.00010 0.00000 -0.00026 -0.00026 -0.90550 D39 1.17970 -0.00010 0.00000 -0.00026 -0.00026 1.17944 D40 -3.01601 -0.00010 0.00000 -0.00027 -0.00027 -3.01627 D41 1.13773 -0.00007 0.00000 -0.00017 -0.00017 1.13756 D42 -3.06052 -0.00006 0.00000 -0.00016 -0.00016 -3.06068 D43 -0.97304 -0.00007 0.00000 -0.00017 -0.00017 -0.97321 D44 -2.91320 0.00003 0.00000 0.00007 0.00007 -2.91313 D45 -0.83404 0.00004 0.00000 0.00009 0.00009 -0.83395 D46 1.28764 0.00003 0.00000 0.00007 0.00007 1.28770 D47 1.22323 0.00003 0.00000 0.00008 0.00008 1.22331 D48 -2.98079 0.00004 0.00000 0.00010 0.00010 -2.98069 D49 -0.85912 0.00003 0.00000 0.00007 0.00007 -0.85905 D50 -0.85681 0.00002 0.00000 0.00006 0.00006 -0.85675 D51 1.22236 0.00003 0.00000 0.00008 0.00008 1.22244 D52 -2.93916 0.00002 0.00000 0.00005 0.00005 -2.93910 D53 1.23800 -0.00008 0.00000 -0.00021 -0.00021 1.23779 D54 -1.90172 -0.00009 0.00000 -0.00024 -0.00024 -1.90196 D55 -2.95629 -0.00006 0.00000 -0.00017 -0.00017 -2.95645 D56 0.18717 -0.00008 0.00000 -0.00019 -0.00019 0.18698 D57 -0.88541 -0.00003 0.00000 -0.00007 -0.00007 -0.88548 D58 2.25805 -0.00004 0.00000 -0.00009 -0.00009 2.25795 D59 -3.13686 -0.00001 0.00000 -0.00003 -0.00003 -3.13689 D60 0.00761 -0.00001 0.00000 -0.00003 -0.00003 0.00759 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13900 0.00001 0.00000 0.00003 0.00003 3.13902 D64 -0.00643 0.00001 0.00000 0.00003 0.00003 -0.00639 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13698 0.00000 0.00000 0.00001 0.00001 3.13698 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D71 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D76 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13945 0.00000 0.00000 -0.00001 -0.00001 -3.13946 D81 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D82 0.00129 0.00000 0.00000 0.00000 0.00000 0.00128 Item Value Threshold Converged? Maximum Force 0.019354 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029065 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.336934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352804 0.681504 0.324230 2 6 0 0.443201 -0.178607 0.950046 3 6 0 1.520319 0.094586 1.984683 4 1 0 2.427358 0.433191 1.455309 5 6 0 1.903056 -1.229002 2.690588 6 1 0 2.205960 -1.987633 1.956917 7 1 0 2.733400 -1.092650 3.390109 8 1 0 1.055983 -1.642703 3.251925 9 14 0 1.133261 1.446814 3.300115 10 6 0 -0.409513 0.967141 4.285599 11 1 0 -0.683073 1.749539 5.003198 12 1 0 -1.258168 0.822499 3.607441 13 1 0 -0.274906 0.034153 4.844744 14 6 0 0.888764 3.173567 2.548747 15 1 0 0.906125 3.925327 3.347064 16 1 0 1.682136 3.432484 1.837568 17 1 0 -0.069537 3.270520 2.027654 18 6 0 2.637650 1.558934 4.452995 19 6 0 3.848407 2.113702 3.994145 20 6 0 4.971035 2.203451 4.817865 21 6 0 4.909842 1.739649 6.133579 22 6 0 3.722122 1.188177 6.614943 23 6 0 2.604053 1.100113 5.782216 24 1 0 1.689193 0.668124 6.181218 25 1 0 3.664872 0.826979 7.638940 26 1 0 5.781889 1.809375 6.778890 27 1 0 5.892051 2.636591 4.435195 28 1 0 3.921378 2.487508 2.974074 29 6 0 -1.372311 0.295590 -0.710448 30 1 0 -2.379000 0.632581 -0.427211 31 1 0 -1.151259 0.757233 -1.682975 32 1 0 -1.407569 -0.790040 -0.853732 33 1 0 -0.269209 1.747405 0.529550 34 1 0 0.319170 -1.235472 0.696229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571024 1.518318 0.000000 4 H 3.011694 2.136929 1.103454 0.000000 5 C 3.786632 2.502796 1.548119 2.136280 0.000000 6 H 4.041935 2.719133 2.192376 2.482140 1.097974 7 H 4.698073 3.469062 2.203706 2.483004 1.094255 8 H 3.994749 2.796019 2.199928 3.068849 1.097169 9 Si 3.413207 2.939557 1.925797 2.470916 2.850280 10 C 3.972058 3.628466 3.127269 4.042707 3.565820 11 H 4.810668 4.627557 4.087204 4.898477 4.572520 12 H 3.408670 3.310379 3.298967 4.285596 3.878480 13 H 4.567294 3.966058 3.377341 4.353129 3.313528 14 C 3.563755 3.740513 3.193298 3.327542 4.520123 15 H 4.609210 4.775172 4.111920 4.252987 5.290740 16 H 3.741532 3.919519 3.345054 3.114039 4.744038 17 H 3.112057 3.649742 3.551907 3.822630 4.957449 18 C 5.172949 4.483894 3.079822 3.208994 3.379096 19 C 5.759310 5.110445 3.678962 3.359939 4.081338 20 C 7.131083 6.413696 4.937780 4.572843 5.071443 21 C 7.909719 7.106307 5.604323 5.454885 5.450489 22 C 7.512311 6.686589 5.242441 5.372918 4.955029 23 C 6.221563 5.445574 4.075147 4.381568 3.933744 24 H 6.202761 5.443768 4.238911 4.788977 3.978608 25 H 8.346728 7.492107 6.091480 6.318529 5.640677 26 H 8.976034 8.150404 6.639721 6.441062 6.402444 27 H 7.727911 7.054188 5.619505 5.073341 5.822245 28 H 5.343403 4.827274 3.531296 2.959554 4.238683 29 C 1.502958 2.505631 3.958717 4.375720 4.961799 30 H 2.161602 3.243405 4.616422 5.165725 5.614459 31 H 2.161513 3.217282 4.585646 4.770779 5.692278 32 H 2.159991 2.655714 4.172732 4.640542 4.869818 33 H 1.088711 2.096155 2.837540 3.139373 4.271746 34 H 2.065122 1.093970 2.207244 2.793760 2.546802 6 7 8 9 10 6 H 0.000000 7 H 1.770092 0.000000 8 H 1.765919 1.770700 0.000000 9 Si 3.840610 3.002902 3.090859 0.000000 10 C 4.581937 3.862970 3.166614 1.892463 0.000000 11 H 5.620748 4.727831 4.195067 2.508228 1.096327 12 H 4.756181 4.432566 3.399839 2.490613 1.095917 13 H 4.310668 3.526408 2.668368 2.522781 1.096006 14 C 5.359408 4.723471 4.870203 1.898950 3.093621 15 H 6.211697 5.340495 5.570859 2.489342 3.370848 16 H 5.446679 4.898202 5.305657 2.526498 4.055337 17 H 5.729841 5.361903 5.187042 2.528199 3.243371 18 C 4.358314 2.858285 3.767587 1.898654 3.108607 19 C 4.865067 3.448013 4.739103 2.880700 4.419211 20 C 5.778914 4.231995 5.707249 4.195780 5.546356 21 C 6.216760 4.503937 5.881875 4.730415 5.683954 22 C 5.837955 4.071768 5.141212 4.213927 4.748169 23 C 4.932096 3.247633 4.040041 2.905900 3.367361 24 H 5.016454 3.461355 3.784394 3.035815 2.843827 25 H 6.506600 4.754491 5.670232 5.061487 5.278745 26 H 7.103236 5.403598 6.833045 5.817479 6.727504 27 H 6.411909 4.997652 6.565061 5.034883 6.520670 28 H 4.899403 3.794985 5.034514 2.993817 4.773701 29 C 5.013180 5.966460 5.035275 4.867014 5.132099 30 H 5.794087 6.609461 5.523772 5.185741 5.118728 31 H 5.661628 6.651980 5.914800 5.525011 6.018149 32 H 4.731974 5.937119 4.863388 5.358524 5.522365 33 H 4.702590 5.026368 4.545359 3.119825 3.838801 34 H 2.390619 3.620206 2.690783 3.825914 4.273881 11 12 13 14 15 11 H 0.000000 12 H 1.771518 0.000000 13 H 1.770384 1.766129 0.000000 14 C 3.243896 3.355245 4.059760 0.000000 15 H 3.162655 3.792031 4.333488 1.096701 0.000000 16 H 4.295082 4.311595 4.941839 1.096472 1.767389 17 H 3.397599 3.146646 4.295608 1.095116 1.766785 18 C 3.371388 4.053972 3.310801 3.048246 3.133860 19 C 4.656728 5.281463 4.695716 3.460054 3.515355 20 C 5.675326 6.494237 5.676837 4.770215 4.653129 21 C 5.706011 6.728066 5.608157 5.574604 5.345241 22 C 4.724256 5.829415 4.521240 5.338880 5.108901 23 C 3.440032 4.441111 3.209912 4.206750 4.098141 24 H 2.860916 3.916006 2.458815 4.484727 4.388052 25 H 5.167483 6.363122 4.894687 6.254863 5.969141 26 H 6.704655 7.784241 6.601296 6.610431 6.326750 27 H 6.658960 7.423054 6.706100 5.374003 5.263490 28 H 5.085559 5.477326 5.208373 3.138204 3.361279 29 C 5.935889 4.351416 5.668580 4.900772 5.901666 30 H 5.797681 4.191747 5.707786 5.098158 5.989939 31 H 6.775602 5.291898 6.625855 5.282787 6.290543 32 H 6.424795 4.746015 5.868121 5.706153 6.725663 33 H 4.492751 3.362573 4.642861 2.729834 3.750084 34 H 5.335239 3.898512 4.378932 4.816210 5.831405 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.356137 4.017545 0.000000 19 C 3.329076 4.533829 1.408632 0.000000 20 C 4.605383 5.859290 2.448105 1.395300 0.000000 21 C 5.633781 6.632978 2.831939 2.417382 1.396410 22 C 5.658778 6.305240 2.446949 2.782288 2.412479 23 C 4.674413 5.094653 1.406582 2.402702 2.783870 24 H 5.148692 5.207466 2.163300 3.396349 3.871233 25 H 6.661518 7.169605 3.426542 3.869608 3.399883 26 H 6.622622 7.677785 3.919024 3.403788 2.158333 27 H 5.010439 6.460546 3.428234 2.155091 1.087344 28 H 2.683064 4.175670 2.167352 1.088853 2.140568 29 C 5.065781 4.247898 6.658601 7.259107 8.627874 30 H 5.427845 4.280035 7.059838 7.779634 9.165231 31 H 5.251601 4.610369 7.255941 7.685465 9.046267 32 H 5.883797 5.155663 7.074095 7.717442 9.045141 33 H 2.891046 2.145708 4.886590 5.393733 6.786588 34 H 4.995012 4.714632 5.224686 5.877817 7.103092 21 22 23 24 25 21 C 0.000000 22 C 1.395174 0.000000 23 C 2.418496 1.396878 0.000000 24 H 3.394556 2.142748 1.087559 0.000000 25 H 2.156161 1.087342 2.155774 2.460385 0.000000 26 H 1.087085 2.157639 3.405151 4.290667 2.487278 27 H 2.157255 3.399676 3.871196 4.958575 4.301047 28 H 3.393939 3.870903 3.397921 4.310287 4.958238 29 C 9.401673 8.967236 7.655940 7.550275 9.765647 30 H 9.868980 9.334040 7.975361 7.760334 10.081119 31 H 9.939849 9.632809 8.363553 8.361917 10.492764 32 H 9.753539 9.274059 7.981328 7.823471 10.023467 33 H 7.630712 7.299004 6.022053 6.077955 8.177261 34 H 7.713001 7.244676 6.045073 5.965379 7.978011 26 27 28 29 30 26 H 0.000000 27 H 2.487836 0.000000 28 H 4.289288 2.457774 0.000000 29 C 10.467297 9.204829 6.812001 0.000000 30 H 10.950472 9.801496 7.396232 1.098730 0.000000 31 H 10.989937 9.516943 7.100254 1.098994 1.760633 32 H 10.802878 9.643598 7.334309 1.095611 1.774668 33 H 8.699073 7.348866 4.907593 2.205040 2.570884 34 H 8.724171 7.747886 5.659068 2.680298 3.468697 31 32 33 34 31 H 0.000000 32 H 1.774089 0.000000 33 H 2.579481 3.106116 0.000000 34 H 3.434189 2.362714 3.044918 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2647716 0.3029519 0.2989477 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6416326210 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000297 -0.000737 Rot= 1.000000 0.000062 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937188728 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004988086 0.006699765 -0.005804510 2 6 0.004304526 -0.006543220 0.006462082 3 6 0.001572916 -0.001758613 -0.000353675 4 1 -0.000476093 0.001363618 0.000084545 5 6 0.000118619 0.000055468 0.000060948 6 1 -0.000017679 0.000008695 -0.000000351 7 1 0.000017973 -0.000032638 0.000012463 8 1 -0.000001172 -0.000002493 0.000014781 9 14 0.000055061 -0.000043611 0.000026894 10 6 -0.000019084 -0.000023522 -0.000041664 11 1 0.000057662 -0.000057646 0.000077731 12 1 -0.000049324 0.000106398 0.000017732 13 1 -0.000035614 -0.000061422 -0.000099484 14 6 -0.000024840 0.000005901 -0.000007241 15 1 0.000045929 0.000011387 -0.000004534 16 1 -0.000031620 -0.000022662 -0.000034716 17 1 -0.000020036 0.000035258 0.000046102 18 6 -0.000030327 0.000012354 0.000040679 19 6 0.000015973 -0.000060707 -0.000015697 20 6 -0.000005281 0.000004555 0.000005094 21 6 -0.000004982 -0.000001123 0.000001030 22 6 -0.000000784 0.000003505 -0.000001099 23 6 -0.000028601 0.000094227 0.000027277 24 1 0.000002412 -0.000013085 -0.000003965 25 1 -0.000000661 -0.000003000 0.000000362 26 1 -0.000002193 0.000001569 0.000002463 27 1 -0.000001680 0.000002423 0.000002786 28 1 -0.000000067 -0.000002631 0.000001279 29 6 -0.000486636 0.000328767 -0.000412173 30 1 -0.000020853 -0.000046446 -0.000051704 31 1 -0.000071539 0.000002058 0.000002148 32 1 0.000052257 0.000004248 0.000005605 33 1 -0.000226829 0.000343750 -0.000216505 34 1 0.000300652 -0.000411128 0.000155317 ------------------------------------------------------------------- Cartesian Forces: Max 0.006699765 RMS 0.001453443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011236569 RMS 0.000864872 Search for a local minimum. Step number 127 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845747 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05736 0.00028 0.00000 0.00123 0.00123 2.05860 R4 2.86921 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08523 -0.00002 0.00000 -0.00007 -0.00007 2.08516 R7 2.92552 0.00005 0.00000 0.00022 0.00022 2.92574 R8 3.63923 0.00002 0.00000 0.00011 0.00011 3.63934 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06784 0.00002 0.00000 0.00008 0.00008 2.06792 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57624 0.00002 0.00000 0.00009 0.00009 3.57632 R13 3.58849 0.00003 0.00000 0.00015 0.00015 3.58865 R14 3.58794 0.00000 0.00000 -0.00001 -0.00001 3.58792 R15 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07175 R16 2.07098 0.00001 0.00000 0.00005 0.00005 2.07104 R17 2.07115 -0.00001 0.00000 -0.00002 -0.00002 2.07113 R18 2.07247 0.00000 0.00000 0.00002 0.00002 2.07248 R19 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07202 R20 2.06947 0.00000 0.00000 -0.00001 -0.00001 2.06946 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65806 -0.00001 0.00000 -0.00003 -0.00003 2.65803 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R25 2.63883 0.00000 0.00000 -0.00001 -0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63970 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07627 R33 2.07680 -0.00002 0.00000 -0.00008 -0.00008 2.07672 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17059 0.00048 0.00000 0.00213 0.00213 2.17272 A2 2.09324 0.00014 0.00000 0.00064 0.00064 2.09388 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25177 0.00027 0.00000 0.00121 0.00121 2.25298 A5 2.03557 0.00029 0.00000 0.00131 0.00131 2.03688 A6 1.99584 -0.00057 0.00000 -0.00252 -0.00252 1.99332 A7 1.88750 -0.00003 0.00000 -0.00018 -0.00018 1.88733 A8 1.90951 0.00020 0.00000 0.00027 0.00027 1.90977 A9 2.03669 -0.00005 0.00000 0.00031 0.00031 2.03700 A10 1.85239 0.00039 0.00000 0.00003 0.00003 1.85242 A11 1.85192 -0.00034 0.00000 0.00005 0.00005 1.85197 A12 1.91618 -0.00013 0.00000 -0.00051 -0.00051 1.91567 A13 1.93291 -0.00002 0.00000 -0.00008 -0.00008 1.93282 A14 1.95256 0.00005 0.00000 0.00024 0.00024 1.95280 A15 1.94420 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87960 -0.00001 0.00000 -0.00006 -0.00006 1.87954 A17 1.86955 0.00000 0.00000 0.00000 0.00000 1.86956 A18 1.88154 -0.00002 0.00000 -0.00010 -0.00010 1.88144 A19 1.91938 0.00000 0.00000 -0.00002 -0.00002 1.91937 A20 1.97589 0.00003 0.00000 0.00012 0.00012 1.97600 A21 1.87232 -0.00001 0.00000 -0.00002 -0.00002 1.87230 A22 1.90876 -0.00001 0.00000 -0.00004 -0.00004 1.90871 A23 1.92272 0.00001 0.00000 0.00003 0.00003 1.92275 A24 1.86354 -0.00001 0.00000 -0.00006 -0.00006 1.86348 A25 1.94269 0.00001 0.00000 0.00003 0.00003 1.94272 A26 1.92038 0.00003 0.00000 0.00012 0.00012 1.92050 A27 1.96201 -0.00001 0.00000 -0.00006 -0.00006 1.96195 A28 1.88179 -0.00002 0.00000 -0.00007 -0.00007 1.88171 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87386 -0.00001 0.00000 -0.00003 -0.00003 1.87383 A31 1.91055 0.00001 0.00000 0.00003 0.00003 1.91058 A32 1.95865 -0.00001 0.00000 -0.00005 -0.00005 1.95860 A33 1.96216 0.00003 0.00000 0.00013 0.00013 1.96229 A34 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87424 A35 1.87500 -0.00002 0.00000 -0.00007 -0.00007 1.87494 A36 1.87930 -0.00001 0.00000 -0.00004 -0.00004 1.87926 A37 2.10192 0.00000 0.00000 0.00002 0.00002 2.10194 A38 2.13604 0.00000 0.00000 -0.00002 -0.00002 2.13603 A39 2.04522 0.00000 0.00000 0.00000 0.00000 2.04521 A40 2.12303 0.00000 0.00000 0.00000 0.00000 2.12302 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09839 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 0.00001 0.00001 2.12195 A53 2.09020 0.00000 0.00000 -0.00001 -0.00001 2.09019 A54 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00035 0.00035 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88404 -0.00001 0.00000 -0.00005 -0.00005 1.88398 A60 1.88281 -0.00001 0.00000 -0.00002 -0.00002 1.88279 D1 3.11880 -0.00030 0.00000 -0.00006 -0.00006 3.11874 D2 -0.02230 0.00030 0.00000 0.00006 0.00006 -0.02224 D3 0.00891 -0.00030 0.00000 -0.00008 -0.00008 0.00882 D4 -3.13219 0.00029 0.00000 0.00004 0.00004 -3.13215 D5 2.14892 -0.00005 0.00000 -0.00022 -0.00022 2.14870 D6 -2.06169 -0.00002 0.00000 -0.00010 -0.00010 -2.06179 D7 0.04269 -0.00004 0.00000 -0.00017 -0.00017 0.04252 D8 -1.02315 -0.00003 0.00000 -0.00015 -0.00015 -1.02331 D9 1.04942 -0.00001 0.00000 -0.00003 -0.00003 1.04940 D10 -3.12938 -0.00002 0.00000 -0.00010 -0.00010 -3.12948 D11 -1.39626 0.00111 0.00000 0.00000 0.00000 -1.39626 D12 2.87661 0.00056 0.00000 -0.00008 -0.00008 2.87653 D13 0.68843 0.00060 0.00000 0.00014 0.00014 0.68857 D14 1.74484 0.00052 0.00000 -0.00012 -0.00012 1.74472 D15 -0.26547 -0.00003 0.00000 -0.00020 -0.00020 -0.26567 D16 -2.45365 0.00002 0.00000 0.00002 0.00002 -2.45363 D17 0.96580 0.00008 0.00000 -0.00016 -0.00016 0.96564 D18 3.06283 0.00009 0.00000 -0.00012 -0.00012 3.06271 D19 -1.11302 0.00009 0.00000 -0.00010 -0.00010 -1.11312 D20 -1.06689 -0.00019 0.00000 -0.00011 -0.00011 -1.06699 D21 1.03014 -0.00018 0.00000 -0.00007 -0.00007 1.03007 D22 3.13748 -0.00018 0.00000 -0.00005 -0.00005 3.13743 D23 -3.06126 0.00007 0.00000 0.00006 0.00006 -3.06119 D24 -0.96423 0.00007 0.00000 0.00010 0.00010 -0.96413 D25 1.14311 0.00008 0.00000 0.00012 0.00012 1.14323 D26 1.04351 0.00011 0.00000 -0.00012 -0.00012 1.04339 D27 -1.09735 0.00011 0.00000 -0.00014 -0.00014 -1.09749 D28 3.13458 0.00011 0.00000 -0.00011 -0.00011 3.13446 D29 -3.13598 -0.00022 0.00000 -0.00011 -0.00011 -3.13609 D30 1.00634 -0.00023 0.00000 -0.00012 -0.00012 1.00622 D31 -1.04491 -0.00022 0.00000 -0.00010 -0.00010 -1.04502 D32 -1.14131 -0.00001 0.00000 -0.00030 -0.00030 -1.14161 D33 3.00101 -0.00001 0.00000 -0.00031 -0.00031 3.00070 D34 0.94976 -0.00001 0.00000 -0.00029 -0.00029 0.94947 D35 -3.08547 -0.00009 0.00000 -0.00038 -0.00038 -3.08585 D36 -1.00052 -0.00008 0.00000 -0.00038 -0.00038 -1.00090 D37 1.08695 -0.00008 0.00000 -0.00037 -0.00037 1.08657 D38 -0.90550 -0.00006 0.00000 -0.00027 -0.00027 -0.90578 D39 1.17944 -0.00006 0.00000 -0.00027 -0.00027 1.17917 D40 -3.01627 -0.00006 0.00000 -0.00026 -0.00026 -3.01654 D41 1.13756 -0.00008 0.00000 -0.00036 -0.00036 1.13720 D42 -3.06068 -0.00008 0.00000 -0.00035 -0.00035 -3.06104 D43 -0.97321 -0.00008 0.00000 -0.00035 -0.00035 -0.97356 D44 -2.91313 0.00004 0.00000 0.00017 0.00017 -2.91296 D45 -0.83395 0.00003 0.00000 0.00015 0.00015 -0.83379 D46 1.28770 0.00004 0.00000 0.00016 0.00016 1.28786 D47 1.22331 0.00003 0.00000 0.00015 0.00015 1.22346 D48 -2.98069 0.00003 0.00000 0.00012 0.00012 -2.98057 D49 -0.85905 0.00003 0.00000 0.00013 0.00013 -0.85891 D50 -0.85675 0.00004 0.00000 0.00017 0.00017 -0.85657 D51 1.22244 0.00003 0.00000 0.00015 0.00015 1.22259 D52 -2.93910 0.00004 0.00000 0.00016 0.00016 -2.93894 D53 1.23779 -0.00005 0.00000 -0.00021 -0.00021 1.23758 D54 -1.90196 -0.00006 0.00000 -0.00026 -0.00026 -1.90221 D55 -2.95645 -0.00005 0.00000 -0.00023 -0.00023 -2.95668 D56 0.18698 -0.00006 0.00000 -0.00028 -0.00028 0.18670 D57 -0.88548 -0.00007 0.00000 -0.00030 -0.00030 -0.88578 D58 2.25795 -0.00008 0.00000 -0.00035 -0.00035 2.25760 D59 -3.13689 -0.00001 0.00000 -0.00004 -0.00004 -3.13693 D60 0.00759 -0.00001 0.00000 -0.00004 -0.00004 0.00755 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13902 0.00001 0.00000 0.00004 0.00004 3.13907 D64 -0.00639 0.00001 0.00000 0.00006 0.00006 -0.00634 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00079 D66 3.13698 0.00000 0.00000 0.00001 0.00001 3.13700 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14131 0.00000 0.00000 0.00000 0.00000 3.14130 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D71 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D76 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13946 0.00000 0.00000 -0.00001 -0.00001 -3.13947 D81 3.13909 0.00000 0.00000 0.00000 0.00000 3.13910 D82 0.00128 0.00000 0.00000 -0.00001 -0.00001 0.00127 Item Value Threshold Converged? Maximum Force 0.011237 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029060 0.001800 NO RMS Displacement 0.008464 0.001200 NO Predicted change in Energy=-3.740199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365714 0.689384 0.311684 2 6 0 0.447189 -0.185079 0.952441 3 6 0 1.524564 0.090675 1.988363 4 1 0 2.431512 0.429266 1.458899 5 6 0 1.908190 -1.231512 2.696658 6 1 0 2.212033 -1.991011 1.964317 7 1 0 2.738124 -1.093530 3.396409 8 1 0 1.061196 -1.645053 3.258291 9 14 0 1.136080 1.444161 3.302162 10 6 0 -0.406844 0.964564 4.287537 11 1 0 -0.681019 1.747388 5.004432 12 1 0 -1.255306 0.818965 3.609297 13 1 0 -0.271942 0.032093 4.847446 14 6 0 0.890775 3.170081 2.548942 15 1 0 0.907501 3.922690 3.346484 16 1 0 1.684208 3.428687 1.837728 17 1 0 -0.067409 3.266084 2.027469 18 6 0 2.639930 1.558503 4.455515 19 6 0 3.850598 2.113285 3.996483 20 6 0 4.972810 2.204679 4.820584 21 6 0 4.911267 1.742566 6.136869 22 6 0 3.723622 1.191122 6.618415 23 6 0 2.605978 1.101407 5.785306 24 1 0 1.691162 0.669463 6.184457 25 1 0 3.666097 0.831228 7.642856 26 1 0 5.782990 1.813578 6.782479 27 1 0 5.893778 2.637786 4.437759 28 1 0 3.923834 2.485794 2.975959 29 6 0 -1.385588 0.302193 -0.724203 30 1 0 -2.392682 0.638785 -0.441996 31 1 0 -1.164525 0.763102 -1.697030 32 1 0 -1.420111 -0.783567 -0.866566 33 1 0 -0.284587 1.756631 0.514455 34 1 0 0.326165 -1.243780 0.701510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596701 1.519839 0.000000 4 H 3.034508 2.138097 1.103418 0.000000 5 C 3.814260 2.504364 1.548235 2.136376 0.000000 6 H 4.069458 2.720286 2.192398 2.482209 1.097945 7 H 4.725263 3.470828 2.204010 2.483317 1.094294 8 H 4.020965 2.797405 2.200041 3.068939 1.097199 9 Si 3.430456 2.941120 1.925854 2.470987 2.849915 10 C 3.985577 3.629589 3.127335 4.042772 3.565533 11 H 4.820858 4.628813 4.087294 4.898581 4.572053 12 H 3.417955 3.311416 3.299320 4.285873 3.878798 13 H 4.584098 3.966784 3.377162 4.353006 3.312938 14 C 3.569026 3.742016 3.193537 3.327782 4.520064 15 H 4.613606 4.776725 4.112129 4.253187 5.290506 16 H 3.746301 3.920874 3.345221 3.114241 4.743984 17 H 3.110030 3.651167 3.552341 3.823011 4.957739 18 C 5.192359 4.485501 3.079838 3.209100 3.378343 19 C 5.777762 5.111934 3.678850 3.359920 4.080461 20 C 7.150254 6.415195 4.937701 4.572878 5.070539 21 C 7.930227 7.107890 5.604338 5.455030 5.449648 22 C 7.533211 6.688214 5.242540 5.373135 4.954304 23 C 6.241894 5.447201 4.075268 4.381781 3.933085 24 H 6.222588 5.445338 4.239099 4.789229 3.978134 25 H 8.367897 7.493724 6.091624 6.318790 5.640036 26 H 8.996752 8.151978 6.639739 6.441213 6.401607 27 H 7.746096 7.055590 5.619373 5.073308 5.821324 28 H 5.359634 4.828587 3.531068 2.959359 4.237829 29 C 1.504368 2.531332 3.983935 4.399129 4.990342 30 H 2.163144 3.269262 4.642401 5.189427 5.643284 31 H 2.162976 3.242894 4.611450 4.796125 5.720538 32 H 2.160928 2.674656 4.193570 4.659802 4.896408 33 H 1.089364 2.120746 2.867201 3.167186 4.301079 34 H 2.089924 1.094742 2.207469 2.793780 2.546285 6 7 8 9 10 6 H 0.000000 7 H 1.770065 0.000000 8 H 1.765922 1.770690 0.000000 9 Si 3.840301 3.002549 3.090433 0.000000 10 C 4.581625 3.862730 3.166164 1.892509 0.000000 11 H 5.620291 4.727270 4.194398 2.508290 1.096322 12 H 4.756508 4.432882 3.400114 2.490769 1.095946 13 H 4.309931 3.526050 2.667487 2.522770 1.095993 14 C 5.359513 4.723269 4.870086 1.899030 3.093676 15 H 6.211606 5.340050 5.570562 2.489441 3.370993 16 H 5.446811 4.898027 5.305562 2.526530 4.055362 17 H 5.730348 5.362018 5.187286 2.528365 3.243473 18 C 4.357546 2.857381 3.766765 1.898647 3.108667 19 C 4.864138 3.446933 4.738227 2.880697 4.419286 20 C 5.777886 4.230872 5.706306 4.195770 5.546413 21 C 6.215758 4.502900 5.880920 4.730396 5.683979 22 C 5.837080 4.070893 5.140315 4.213898 4.748165 23 C 4.931348 3.246850 4.039207 2.905870 3.367363 24 H 5.015875 3.460850 3.783687 3.035770 2.843768 25 H 6.505777 4.753750 5.669382 5.061452 5.278711 26 H 7.102204 5.402588 6.832084 5.817460 6.727525 27 H 6.410844 4.996527 6.564123 5.034879 6.520742 28 H 4.898517 3.793975 5.033717 2.993823 4.773798 29 C 5.042797 5.994371 5.063475 4.886156 5.149196 30 H 5.823192 6.637728 5.553135 5.207640 5.139861 31 H 5.691374 6.679885 5.942075 5.545137 6.035703 32 H 4.760703 5.963217 4.890142 5.373563 5.536015 33 H 4.730754 5.056269 4.572879 3.144399 3.857262 34 H 2.389463 3.619751 2.690431 3.826798 4.274773 11 12 13 14 15 11 H 0.000000 12 H 1.771490 0.000000 13 H 1.770375 1.766122 0.000000 14 C 3.244075 3.355259 4.059803 0.000000 15 H 3.162930 3.792086 4.333673 1.096710 0.000000 16 H 4.295239 4.311595 4.941840 1.096466 1.767388 17 H 3.397833 3.146692 4.295673 1.095111 1.766744 18 C 3.371304 4.054117 3.310972 3.048236 3.133790 19 C 4.656758 5.281613 4.695832 3.460166 3.515433 20 C 5.675271 6.494371 5.676996 4.770258 4.653092 21 C 5.705795 6.728171 5.608385 5.574529 5.345028 22 C 4.723901 5.829496 4.521528 5.338718 5.108574 23 C 3.439680 4.441205 3.210208 4.206588 4.097842 24 H 2.860354 3.916054 2.459190 4.484493 4.387676 25 H 5.167015 6.363172 4.895006 6.254646 5.968735 26 H 6.704419 7.784340 6.601533 6.610348 6.326516 27 H 6.658969 7.423198 6.706234 5.374105 5.263536 28 H 5.085727 5.477493 5.208421 3.138477 3.361580 29 C 5.949980 4.366148 5.688272 4.911221 5.910732 30 H 5.815700 4.211777 5.730952 5.112168 6.002319 31 H 6.790595 5.307397 6.645393 5.295855 6.301851 32 H 6.435885 4.756955 5.885026 5.712900 6.731748 33 H 4.507454 3.376324 4.663583 2.741981 3.759425 34 H 5.336351 3.900154 4.378855 4.818087 5.833203 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356158 4.017577 0.000000 19 C 3.329228 4.533955 1.408620 0.000000 20 C 4.605489 5.859341 2.448091 1.395297 0.000000 21 C 5.633784 6.632910 2.831926 2.417375 1.396404 22 C 5.658699 6.305091 2.446936 2.782271 2.412460 23 C 4.674319 5.094523 1.406568 2.402678 2.783845 24 H 5.148536 5.207261 2.163284 3.396324 3.871209 25 H 6.661395 7.169391 3.426528 3.869592 3.399866 26 H 6.622624 7.677699 3.919011 3.403782 2.158329 27 H 5.010605 6.460650 3.428220 2.155089 1.087344 28 H 2.683383 4.175944 2.167340 1.088851 2.140564 29 C 5.075638 4.253698 6.679265 7.278914 8.648315 30 H 5.440747 4.290437 7.082279 7.800820 9.186797 31 H 5.264516 4.619574 7.277386 7.706526 9.067762 32 H 5.890084 5.157995 7.091810 7.734428 9.063263 33 H 2.902236 2.148214 4.911620 5.417701 6.810559 34 H 4.996721 4.717196 5.224830 5.877785 7.102813 21 22 23 24 25 21 C 0.000000 22 C 1.395162 0.000000 23 C 2.418479 1.396871 0.000000 24 H 3.394538 2.142742 1.087560 0.000000 25 H 2.156150 1.087342 2.155770 2.460379 0.000000 26 H 1.087086 2.157628 3.405135 4.290651 2.487266 27 H 2.157248 3.399657 3.871172 4.958551 4.301030 28 H 3.393930 3.870884 3.397896 4.310260 4.958220 29 C 9.423342 8.989342 7.677568 7.571715 9.788109 30 H 9.891788 9.357546 7.998744 7.783868 10.104982 31 H 9.962157 9.655248 8.385492 8.383409 10.515370 32 H 9.773219 9.294210 8.000620 7.842719 10.044269 33 H 7.655628 7.324198 6.047028 6.102003 8.202340 34 H 7.712623 7.244393 6.045033 5.965436 7.977662 26 27 28 29 30 26 H 0.000000 27 H 2.487831 0.000000 28 H 4.289280 2.457771 0.000000 29 C 10.489188 9.224425 6.830028 0.000000 30 H 10.973367 9.822089 7.415675 1.098714 0.000000 31 H 11.012426 9.537805 7.120105 1.098953 1.760379 32 H 10.823018 9.660978 7.349250 1.095597 1.774609 33 H 8.723924 7.371631 4.929654 2.204964 2.570689 34 H 8.723678 7.747543 5.659157 2.711603 3.499112 31 32 33 34 31 H 0.000000 32 H 1.774029 0.000000 33 H 2.579158 3.106323 0.000000 34 H 3.464495 2.391682 3.067649 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2640515 0.3019947 0.2979933 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5521429318 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000265 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936963756 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011297467 -0.011121201 0.007126104 2 6 -0.011993637 0.011406721 -0.006455579 3 6 0.000521014 -0.001329325 -0.001239328 4 1 -0.000462846 0.001427001 0.000059422 5 6 -0.000108656 -0.000062067 -0.000106835 6 1 0.000002188 -0.000022358 -0.000010577 7 1 -0.000002380 0.000052444 -0.000053156 8 1 0.000021665 0.000021925 -0.000001922 9 14 -0.000161976 0.000100034 -0.000030893 10 6 -0.000029105 -0.000037851 -0.000059740 11 1 0.000077693 -0.000051366 0.000087169 12 1 0.000010850 0.000103526 -0.000001954 13 1 -0.000038210 -0.000069174 -0.000080015 14 6 -0.000001104 -0.000039613 -0.000041162 15 1 0.000050558 -0.000007222 -0.000001815 16 1 -0.000025259 -0.000016358 -0.000036615 17 1 -0.000027847 -0.000022033 0.000034635 18 6 -0.000025519 -0.000002372 0.000027027 19 6 0.000025685 -0.000061584 -0.000024313 20 6 0.000000086 0.000009026 0.000000444 21 6 0.000003809 0.000001564 0.000002670 22 6 -0.000004388 0.000001563 0.000007418 23 6 -0.000038121 0.000083546 0.000039762 24 1 0.000002390 -0.000012454 -0.000004721 25 1 -0.000001263 -0.000002728 0.000000141 26 1 -0.000002086 0.000001606 0.000001915 27 1 -0.000002230 0.000002780 0.000002637 28 1 -0.000000208 -0.000000404 -0.000000944 29 6 0.000824954 -0.000566257 0.000725621 30 1 0.000026146 0.000008258 0.000123692 31 1 0.000082793 0.000066344 0.000014576 32 1 -0.000026804 0.000000814 -0.000073144 33 1 0.000463902 -0.000579025 0.000301406 34 1 -0.000459558 0.000716239 -0.000331926 ------------------------------------------------------------------- Cartesian Forces: Max 0.011993637 RMS 0.002478813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019354841 RMS 0.001477599 Search for a local minimum. Step number 128 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847126 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01935 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84018 R3 2.05860 -0.00048 0.00000 -0.00123 -0.00123 2.05737 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86921 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08516 0.00003 0.00000 0.00007 0.00007 2.08523 R7 2.92574 -0.00009 0.00000 -0.00023 -0.00023 2.92551 R8 3.63934 -0.00004 0.00000 -0.00011 -0.00011 3.63923 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06792 -0.00003 0.00000 -0.00008 -0.00008 2.06784 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57632 -0.00004 0.00000 -0.00009 -0.00009 3.57623 R13 3.58865 -0.00006 0.00000 -0.00015 -0.00015 3.58850 R14 3.58792 0.00000 0.00000 0.00001 0.00001 3.58793 R15 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R16 2.07104 -0.00002 0.00000 -0.00006 -0.00006 2.07098 R17 2.07113 0.00001 0.00000 0.00003 0.00003 2.07115 R18 2.07248 -0.00001 0.00000 -0.00002 -0.00002 2.07246 R19 2.07202 0.00000 0.00000 0.00001 0.00001 2.07203 R20 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65803 0.00001 0.00000 0.00002 0.00002 2.65805 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05763 0.00000 0.00000 0.00001 0.00001 2.05764 R25 2.63882 0.00001 0.00000 0.00001 0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63970 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 0.00001 0.00000 0.00003 0.00003 2.07630 R33 2.07672 0.00003 0.00000 0.00008 0.00008 2.07680 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 2.17272 -0.00082 0.00000 -0.00212 -0.00212 2.17060 A2 2.09388 -0.00025 0.00000 -0.00064 -0.00064 2.09324 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25298 -0.00047 0.00000 -0.00122 -0.00122 2.25176 A5 2.03688 -0.00051 0.00000 -0.00131 -0.00131 2.03558 A6 1.99332 0.00098 0.00000 0.00253 0.00253 1.99585 A7 1.88733 0.00007 0.00000 0.00016 0.00016 1.88749 A8 1.90977 0.00004 0.00000 -0.00026 -0.00026 1.90952 A9 2.03700 -0.00025 0.00000 -0.00034 -0.00034 2.03666 A10 1.85242 0.00038 0.00000 -0.00001 -0.00001 1.85241 A11 1.85197 -0.00038 0.00000 -0.00007 -0.00007 1.85190 A12 1.91567 0.00020 0.00000 0.00054 0.00054 1.91621 A13 1.93282 0.00003 0.00000 0.00008 0.00008 1.93291 A14 1.95280 -0.00009 0.00000 -0.00024 -0.00024 1.95256 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87954 0.00002 0.00000 0.00006 0.00006 1.87960 A17 1.86956 0.00000 0.00000 -0.00001 -0.00001 1.86955 A18 1.88144 0.00004 0.00000 0.00010 0.00010 1.88154 A19 1.91937 0.00002 0.00000 0.00004 0.00004 1.91941 A20 1.97600 -0.00006 0.00000 -0.00016 -0.00016 1.97584 A21 1.87230 0.00001 0.00000 0.00003 0.00003 1.87233 A22 1.90871 0.00003 0.00000 0.00007 0.00007 1.90879 A23 1.92275 -0.00002 0.00000 -0.00005 -0.00005 1.92270 A24 1.86348 0.00002 0.00000 0.00006 0.00006 1.86354 A25 1.94272 -0.00001 0.00000 -0.00002 -0.00002 1.94270 A26 1.92050 -0.00004 0.00000 -0.00011 -0.00011 1.92039 A27 1.96195 0.00001 0.00000 0.00003 0.00003 1.96198 A28 1.88171 0.00003 0.00000 0.00007 0.00007 1.88178 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87383 0.00001 0.00000 0.00003 0.00003 1.87387 A31 1.91058 0.00000 0.00000 -0.00001 -0.00001 1.91057 A32 1.95860 0.00001 0.00000 0.00002 0.00002 1.95862 A33 1.96229 -0.00005 0.00000 -0.00012 -0.00012 1.96216 A34 1.87424 0.00000 0.00000 0.00000 0.00000 1.87425 A35 1.87494 0.00003 0.00000 0.00007 0.00007 1.87501 A36 1.87926 0.00001 0.00000 0.00004 0.00004 1.87930 A37 2.10194 0.00000 0.00000 -0.00001 -0.00001 2.10193 A38 2.13603 0.00000 0.00000 0.00000 0.00000 2.13603 A39 2.04521 0.00000 0.00000 0.00001 0.00001 2.04522 A40 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A41 2.09205 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09839 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12194 A53 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A54 2.07104 0.00000 0.00000 0.00001 0.00001 2.07104 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88398 0.00002 0.00000 0.00005 0.00005 1.88403 A60 1.88279 0.00001 0.00000 0.00003 0.00003 1.88281 D1 3.11874 -0.00027 0.00000 0.00004 0.00004 3.11878 D2 -0.02224 0.00028 0.00000 0.00000 0.00000 -0.02224 D3 0.00882 -0.00028 0.00000 0.00002 0.00002 0.00885 D4 -3.13215 0.00028 0.00000 -0.00002 -0.00002 -3.13217 D5 2.14870 0.00000 0.00000 0.00000 0.00000 2.14870 D6 -2.06179 -0.00005 0.00000 -0.00012 -0.00012 -2.06191 D7 0.04252 -0.00002 0.00000 -0.00005 -0.00005 0.04247 D8 -1.02331 -0.00001 0.00000 -0.00003 -0.00003 -1.02334 D9 1.04940 -0.00006 0.00000 -0.00016 -0.00016 1.04924 D10 -3.12948 -0.00003 0.00000 -0.00008 -0.00008 -3.12956 D11 -1.39626 0.00111 0.00000 0.00000 0.00000 -1.39626 D12 2.87653 0.00060 0.00000 0.00006 0.00006 2.87659 D13 0.68857 0.00049 0.00000 -0.00020 -0.00020 0.68837 D14 1.74472 0.00057 0.00000 0.00005 0.00005 1.74477 D15 -0.26567 0.00006 0.00000 0.00010 0.00010 -0.26556 D16 -2.45363 -0.00005 0.00000 -0.00015 -0.00015 -2.45378 D17 0.96564 0.00015 0.00000 0.00010 0.00010 0.96574 D18 3.06271 0.00014 0.00000 0.00007 0.00007 3.06277 D19 -1.11312 0.00013 0.00000 0.00004 0.00004 -1.11308 D20 -1.06699 -0.00015 0.00000 0.00004 0.00004 -1.06695 D21 1.03007 -0.00016 0.00000 0.00001 0.00001 1.03008 D22 3.13743 -0.00017 0.00000 -0.00002 -0.00002 3.13741 D23 -3.06119 0.00000 0.00000 -0.00013 -0.00013 -3.06133 D24 -0.96413 -0.00001 0.00000 -0.00016 -0.00016 -0.96429 D25 1.14323 -0.00002 0.00000 -0.00019 -0.00019 1.14304 D26 1.04339 0.00011 0.00000 -0.00008 -0.00008 1.04330 D27 -1.09749 0.00010 0.00000 -0.00009 -0.00009 -1.09758 D28 3.13446 0.00010 0.00000 -0.00010 -0.00010 3.13437 D29 -3.13609 -0.00026 0.00000 -0.00015 -0.00015 -3.13624 D30 1.00622 -0.00026 0.00000 -0.00016 -0.00016 1.00606 D31 -1.04502 -0.00026 0.00000 -0.00016 -0.00016 -1.04518 D32 -1.14161 0.00008 0.00000 0.00007 0.00007 -1.14154 D33 3.00070 0.00008 0.00000 0.00005 0.00005 3.00076 D34 0.94947 0.00008 0.00000 0.00005 0.00005 0.94952 D35 -3.08585 -0.00005 0.00000 -0.00013 -0.00013 -3.08598 D36 -1.00090 -0.00005 0.00000 -0.00012 -0.00012 -1.00103 D37 1.08657 -0.00005 0.00000 -0.00013 -0.00013 1.08644 D38 -0.90578 -0.00010 0.00000 -0.00026 -0.00026 -0.90604 D39 1.17917 -0.00010 0.00000 -0.00025 -0.00025 1.17892 D40 -3.01654 -0.00010 0.00000 -0.00026 -0.00026 -3.01680 D41 1.13720 -0.00007 0.00000 -0.00017 -0.00017 1.13703 D42 -3.06104 -0.00006 0.00000 -0.00016 -0.00016 -3.06120 D43 -0.97356 -0.00007 0.00000 -0.00017 -0.00017 -0.97373 D44 -2.91296 0.00003 0.00000 0.00007 0.00007 -2.91288 D45 -0.83379 0.00003 0.00000 0.00009 0.00009 -0.83370 D46 1.28786 0.00002 0.00000 0.00006 0.00006 1.28793 D47 1.22346 0.00003 0.00000 0.00008 0.00008 1.22354 D48 -2.98057 0.00004 0.00000 0.00010 0.00010 -2.98047 D49 -0.85891 0.00003 0.00000 0.00007 0.00007 -0.85884 D50 -0.85657 0.00002 0.00000 0.00006 0.00006 -0.85651 D51 1.22259 0.00003 0.00000 0.00008 0.00008 1.22267 D52 -2.93894 0.00002 0.00000 0.00005 0.00005 -2.93889 D53 1.23758 -0.00008 0.00000 -0.00021 -0.00021 1.23737 D54 -1.90221 -0.00009 0.00000 -0.00023 -0.00023 -1.90245 D55 -2.95668 -0.00006 0.00000 -0.00017 -0.00017 -2.95685 D56 0.18670 -0.00007 0.00000 -0.00019 -0.00019 0.18651 D57 -0.88578 -0.00003 0.00000 -0.00007 -0.00007 -0.88585 D58 2.25760 -0.00004 0.00000 -0.00009 -0.00009 2.25751 D59 -3.13693 -0.00001 0.00000 -0.00003 -0.00003 -3.13695 D60 0.00755 -0.00001 0.00000 -0.00002 -0.00002 0.00752 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13907 0.00001 0.00000 0.00003 0.00003 3.13909 D64 -0.00634 0.00001 0.00000 0.00003 0.00003 -0.00631 D65 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13700 0.00000 0.00000 0.00001 0.00001 3.13700 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D71 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13935 0.00000 0.00000 0.00000 0.00000 3.13935 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D76 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13879 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13947 0.00000 0.00000 -0.00001 -0.00001 -3.13947 D81 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D82 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 Item Value Threshold Converged? Maximum Force 0.019355 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029054 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.329806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353017 0.681457 0.324376 2 6 0 0.443221 -0.178578 0.950000 3 6 0 1.520432 0.094712 1.984515 4 1 0 2.427332 0.433524 1.455032 5 6 0 1.903488 -1.228853 2.690280 6 1 0 2.206360 -1.987408 1.956516 7 1 0 2.733942 -1.092416 3.389653 8 1 0 1.056581 -1.642703 3.251757 9 14 0 1.133307 1.446828 3.300042 10 6 0 -0.409492 0.967091 4.285452 11 1 0 -0.682777 1.749206 5.003467 12 1 0 -1.258260 0.822993 3.607322 13 1 0 -0.275049 0.033795 4.844126 14 6 0 0.888869 3.173616 2.548727 15 1 0 0.906433 3.925382 3.347033 16 1 0 1.682167 3.432435 1.837430 17 1 0 -0.069497 3.270673 2.027769 18 6 0 2.637633 1.558880 4.453005 19 6 0 3.848563 2.113240 3.994116 20 6 0 4.971118 2.202996 4.817933 21 6 0 4.909675 1.739614 6.133784 22 6 0 3.721782 1.188550 6.615186 23 6 0 2.603785 1.100476 5.782362 24 1 0 1.688789 0.668796 6.181384 25 1 0 3.664340 0.827676 7.639287 26 1 0 5.781666 1.809348 6.779171 27 1 0 5.892273 2.635812 4.435232 28 1 0 3.921729 2.486714 2.973937 29 6 0 -1.372585 0.295477 -0.710216 30 1 0 -2.379334 0.632063 -0.426709 31 1 0 -1.151861 0.757445 -1.682663 32 1 0 -1.407515 -0.790127 -0.853773 33 1 0 -0.269610 1.747349 0.529829 34 1 0 0.319388 -1.235434 0.696048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571020 1.518319 0.000000 4 H 3.011676 2.136919 1.103455 0.000000 5 C 3.786635 2.502805 1.548115 2.136293 0.000000 6 H 4.041922 2.719118 2.192374 2.482182 1.097974 7 H 4.698071 3.469065 2.203700 2.482994 1.094254 8 H 3.994777 2.796061 2.199925 3.068859 1.097169 9 Si 3.413143 2.939535 1.925798 2.470900 2.850309 10 C 3.971763 3.628349 3.127294 4.042714 3.566038 11 H 4.810688 4.627615 4.087243 4.898488 4.572575 12 H 3.408406 3.310520 3.299246 4.285746 3.879136 13 H 4.566583 3.965505 3.377105 4.352999 3.313512 14 C 3.563829 3.740553 3.193252 3.327333 4.520092 15 H 4.609308 4.775230 4.111871 4.252749 5.290708 16 H 3.741549 3.919430 3.344875 3.113674 4.743832 17 H 3.112229 3.649904 3.551968 3.822512 4.957553 18 C 5.172952 4.483888 3.079832 3.209126 3.378997 19 C 5.759364 5.110325 3.678742 3.359805 4.080795 20 C 7.131168 6.413630 4.937646 4.572852 5.070981 21 C 7.909795 7.106356 5.604383 5.455146 5.450383 22 C 7.512351 6.686728 5.242665 5.373346 4.955292 23 C 6.221565 5.445709 4.075397 4.381979 3.934103 24 H 6.202715 5.443975 4.239296 4.789488 3.979319 25 H 8.346764 7.492311 6.091800 6.319062 5.641151 26 H 8.976127 8.150465 6.639790 6.441343 6.402340 27 H 7.728020 7.054063 5.619270 5.073212 5.821589 28 H 5.343461 4.827020 3.530844 2.959034 4.237830 29 C 1.502958 2.505633 3.958716 4.375698 4.961816 30 H 2.161603 3.243344 4.616375 5.165695 5.614374 31 H 2.161512 3.217350 4.585691 4.770816 5.692379 32 H 2.159991 2.655713 4.172732 4.640469 4.869860 33 H 1.088712 2.096155 2.837529 3.139368 4.271731 34 H 2.065125 1.093970 2.207247 2.793726 2.546836 6 7 8 9 10 6 H 0.000000 7 H 1.770095 0.000000 8 H 1.765917 1.770697 0.000000 9 Si 3.840636 3.002969 3.090860 0.000000 10 C 4.582106 3.863315 3.166847 1.892461 0.000000 11 H 5.620793 4.727915 4.195104 2.508236 1.096327 12 H 4.756796 4.433266 3.400672 2.490619 1.095916 13 H 4.310562 3.526736 2.668243 2.522761 1.096007 14 C 5.359354 4.723398 4.870247 1.898953 3.093656 15 H 6.211638 5.340403 5.570924 2.489360 3.371020 16 H 5.446436 4.897949 5.305535 2.526483 4.055338 17 H 5.729924 5.361954 5.187240 2.528207 3.243335 18 C 4.358281 2.858210 3.767340 1.898651 3.108578 19 C 4.864562 3.447316 4.738498 2.880704 4.419227 20 C 5.778501 4.231392 5.706654 4.195781 5.546347 21 C 6.216766 4.503828 5.881537 4.730409 5.683895 22 C 5.838358 4.072186 5.141200 4.213916 4.748066 23 C 4.932553 3.248196 4.040152 2.905887 3.367250 24 H 5.017252 3.462366 3.784895 3.035790 2.843646 25 H 6.507249 4.755185 5.670414 5.061474 5.278613 26 H 7.103251 5.403489 6.832695 5.817473 6.727441 27 H 6.411252 4.996797 6.564314 5.034888 6.520684 28 H 4.898511 3.793921 5.033720 2.993828 4.773762 29 C 5.013170 5.966468 5.035338 4.866958 5.131795 30 H 5.793961 6.609390 5.523693 5.185669 5.118298 31 H 5.661758 6.652056 5.914933 5.524907 6.017763 32 H 4.731945 5.937147 4.863541 5.358538 5.522273 33 H 4.702582 5.026349 4.545341 3.119707 3.838368 34 H 2.390587 3.620225 2.690905 3.825935 4.273898 11 12 13 14 15 11 H 0.000000 12 H 1.771517 0.000000 13 H 1.770386 1.766132 0.000000 14 C 3.244189 3.355028 4.059807 0.000000 15 H 3.163085 3.791895 4.333778 1.096701 0.000000 16 H 4.295347 4.311358 4.941828 1.096473 1.767388 17 H 3.397904 3.146313 4.295521 1.095118 1.766789 18 C 3.371106 4.053972 3.310978 3.048249 3.133777 19 C 4.656646 5.281476 4.695826 3.460251 3.515495 20 C 5.675111 6.494239 5.677005 4.770342 4.653152 21 C 5.705544 6.728048 5.608422 5.574574 5.345045 22 C 4.723570 5.829382 4.521589 5.338724 5.108548 23 C 3.439335 4.441080 3.210262 4.206571 4.097795 24 H 2.859913 3.915951 2.459298 4.484439 4.387594 25 H 5.166643 6.363078 4.895095 6.254636 5.968691 26 H 6.704161 7.784220 6.601574 6.610397 6.326536 27 H 6.658848 7.423064 6.706232 5.374216 5.263627 28 H 5.085704 5.477356 5.208393 3.138611 3.361692 29 C 5.935936 4.351147 5.667784 4.900875 5.901815 30 H 5.797682 4.191260 5.706806 5.098417 5.990271 31 H 6.775541 5.291461 6.625062 5.282720 6.290489 32 H 6.425007 4.746136 5.867485 5.706281 6.725857 33 H 4.492676 3.361967 4.642138 2.729883 3.750139 34 H 5.335378 3.898924 4.378452 4.816269 5.831498 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.356241 4.017532 0.000000 19 C 3.329391 4.534023 1.408632 0.000000 20 C 4.605662 5.859416 2.448104 1.395299 0.000000 21 C 5.633925 6.632922 2.831936 2.417382 1.396411 22 C 5.658799 6.305032 2.446947 2.782289 2.412480 23 C 4.674388 5.094425 1.406581 2.402704 2.783871 24 H 5.148561 5.207096 2.163296 3.396348 3.871234 25 H 6.661480 7.169303 3.426540 3.869610 3.399884 26 H 6.622772 7.677721 3.919021 3.403787 2.158333 27 H 5.010807 6.460777 3.428233 2.155091 1.087344 28 H 2.683593 4.176088 2.167354 1.088854 2.140569 29 C 5.065819 4.248105 6.658595 7.259160 8.627957 30 H 5.428093 4.280428 7.059784 7.779735 9.165328 31 H 5.251509 4.610329 7.255962 7.685587 9.046449 32 H 5.883769 5.155936 7.074104 7.717378 9.045109 33 H 2.891154 2.145783 4.886603 5.393933 6.786802 34 H 4.994889 4.714840 5.224669 5.877579 7.102909 21 22 23 24 25 21 C 0.000000 22 C 1.395174 0.000000 23 C 2.418496 1.396878 0.000000 24 H 3.394558 2.142753 1.087559 0.000000 25 H 2.156161 1.087342 2.155775 2.460391 0.000000 26 H 1.087085 2.157638 3.405151 4.290670 2.487277 27 H 2.157255 3.399676 3.871197 4.958576 4.301047 28 H 3.393941 3.870905 3.397923 4.310286 4.958240 29 C 9.401738 8.967256 7.655921 7.550201 9.765657 30 H 9.868961 9.333894 7.975177 7.760017 10.080900 31 H 9.940007 9.632889 8.363561 8.361842 10.492830 32 H 9.753586 9.274169 7.981429 7.823618 10.023626 33 H 7.630817 7.298975 6.021955 6.077719 8.177172 34 H 7.713016 7.244872 6.045290 5.965757 7.978326 26 27 28 29 30 26 H 0.000000 27 H 2.487835 0.000000 28 H 4.289289 2.457776 0.000000 29 C 10.467380 9.204943 6.812068 0.000000 30 H 10.950462 9.801682 7.396452 1.098731 0.000000 31 H 10.990129 9.517182 7.100395 1.098994 1.760634 32 H 10.802936 9.643523 7.334159 1.095611 1.774667 33 H 8.699199 7.349173 4.907917 2.205040 2.570945 34 H 8.724194 7.747586 5.658624 2.680306 3.468606 31 32 33 34 31 H 0.000000 32 H 1.774090 0.000000 33 H 2.579419 3.106117 0.000000 34 H 3.434299 2.362719 3.044920 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2648401 0.3029497 0.2989474 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6430684418 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000297 -0.000737 Rot= 1.000000 0.000062 0.000015 0.000024 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937189433 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004991971 0.006698827 -0.005800611 2 6 0.004310841 -0.006542539 0.006455859 3 6 0.001570245 -0.001755340 -0.000353016 4 1 -0.000475305 0.001361072 0.000084896 5 6 0.000118376 0.000055297 0.000060753 6 1 -0.000017490 0.000008768 -0.000000367 7 1 0.000017923 -0.000032596 0.000012536 8 1 -0.000001169 -0.000002580 0.000014630 9 14 0.000055462 -0.000044365 0.000026851 10 6 -0.000018772 -0.000023374 -0.000041101 11 1 0.000057105 -0.000057339 0.000077043 12 1 -0.000049084 0.000105495 0.000017678 13 1 -0.000035328 -0.000060929 -0.000098783 14 6 -0.000024888 0.000005923 -0.000007127 15 1 0.000045236 0.000011303 -0.000004429 16 1 -0.000031321 -0.000022356 -0.000034196 17 1 -0.000019810 0.000035025 0.000045599 18 6 -0.000030495 0.000013765 0.000040750 19 6 0.000015927 -0.000060631 -0.000015670 20 6 -0.000005249 0.000004447 0.000005050 21 6 -0.000004995 -0.000001066 0.000001036 22 6 -0.000000728 0.000003368 -0.000001149 23 6 -0.000028092 0.000092819 0.000026766 24 1 0.000002323 -0.000012794 -0.000003846 25 1 -0.000000647 -0.000002998 0.000000359 26 1 -0.000002171 0.000001529 0.000002433 27 1 -0.000001710 0.000002508 0.000002797 28 1 -0.000000179 -0.000002339 0.000001382 29 6 -0.000486567 0.000328737 -0.000412222 30 1 -0.000020742 -0.000046019 -0.000051923 31 1 -0.000071285 0.000001632 0.000002013 32 1 0.000051926 0.000004222 0.000005935 33 1 -0.000227265 0.000343700 -0.000216053 34 1 0.000299900 -0.000411172 0.000156125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006698827 RMS 0.001453162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011236073 RMS 0.000864794 Search for a local minimum. Step number 129 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845721 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05737 0.00028 0.00000 0.00123 0.00123 2.05860 R4 2.86921 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08523 -0.00002 0.00000 -0.00007 -0.00007 2.08516 R7 2.92551 0.00005 0.00000 0.00022 0.00022 2.92573 R8 3.63923 0.00002 0.00000 0.00011 0.00011 3.63934 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07481 R10 2.06784 0.00002 0.00000 0.00008 0.00008 2.06791 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57623 0.00002 0.00000 0.00009 0.00009 3.57632 R13 3.58850 0.00003 0.00000 0.00015 0.00015 3.58865 R14 3.58793 0.00000 0.00000 -0.00001 -0.00001 3.58792 R15 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07175 R16 2.07098 0.00001 0.00000 0.00005 0.00005 2.07104 R17 2.07115 -0.00001 0.00000 -0.00002 -0.00002 2.07113 R18 2.07246 0.00000 0.00000 0.00002 0.00002 2.07248 R19 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07202 R20 2.06947 0.00000 0.00000 -0.00001 -0.00001 2.06946 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65805 -0.00001 0.00000 -0.00003 -0.00003 2.65803 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05764 0.00000 0.00000 0.00000 0.00000 2.05763 R25 2.63883 0.00000 0.00000 -0.00001 -0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07627 R33 2.07680 -0.00002 0.00000 -0.00008 -0.00008 2.07672 R34 2.07041 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17060 0.00048 0.00000 0.00213 0.00213 2.17272 A2 2.09324 0.00014 0.00000 0.00064 0.00064 2.09388 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25176 0.00027 0.00000 0.00121 0.00121 2.25298 A5 2.03558 0.00029 0.00000 0.00131 0.00131 2.03689 A6 1.99585 -0.00057 0.00000 -0.00252 -0.00252 1.99332 A7 1.88749 -0.00003 0.00000 -0.00017 -0.00017 1.88731 A8 1.90952 0.00020 0.00000 0.00027 0.00027 1.90979 A9 2.03666 -0.00005 0.00000 0.00031 0.00031 2.03697 A10 1.85241 0.00039 0.00000 0.00003 0.00003 1.85244 A11 1.85190 -0.00034 0.00000 0.00005 0.00005 1.85195 A12 1.91621 -0.00013 0.00000 -0.00051 -0.00051 1.91570 A13 1.93291 -0.00002 0.00000 -0.00008 -0.00008 1.93283 A14 1.95256 0.00005 0.00000 0.00024 0.00024 1.95280 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87960 -0.00001 0.00000 -0.00006 -0.00006 1.87955 A17 1.86955 0.00000 0.00000 0.00000 0.00000 1.86955 A18 1.88154 -0.00002 0.00000 -0.00010 -0.00010 1.88144 A19 1.91941 0.00000 0.00000 -0.00002 -0.00002 1.91939 A20 1.97584 0.00003 0.00000 0.00012 0.00012 1.97596 A21 1.87233 -0.00001 0.00000 -0.00002 -0.00002 1.87231 A22 1.90879 -0.00001 0.00000 -0.00004 -0.00004 1.90874 A23 1.92270 0.00001 0.00000 0.00003 0.00003 1.92272 A24 1.86354 -0.00001 0.00000 -0.00006 -0.00006 1.86348 A25 1.94270 0.00001 0.00000 0.00003 0.00003 1.94273 A26 1.92039 0.00003 0.00000 0.00012 0.00012 1.92051 A27 1.96198 -0.00001 0.00000 -0.00006 -0.00006 1.96192 A28 1.88178 -0.00002 0.00000 -0.00007 -0.00007 1.88171 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87387 -0.00001 0.00000 -0.00003 -0.00003 1.87384 A31 1.91057 0.00001 0.00000 0.00003 0.00003 1.91059 A32 1.95862 -0.00001 0.00000 -0.00005 -0.00005 1.95857 A33 1.96216 0.00003 0.00000 0.00013 0.00013 1.96229 A34 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87424 A35 1.87501 -0.00002 0.00000 -0.00007 -0.00007 1.87494 A36 1.87930 -0.00001 0.00000 -0.00004 -0.00004 1.87926 A37 2.10193 0.00000 0.00000 0.00002 0.00002 2.10195 A38 2.13603 0.00000 0.00000 -0.00001 -0.00001 2.13602 A39 2.04522 0.00000 0.00000 0.00000 0.00000 2.04522 A40 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 0.00001 0.00001 2.12195 A53 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09019 A54 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00035 0.00035 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88403 -0.00001 0.00000 -0.00005 -0.00005 1.88398 A60 1.88281 -0.00001 0.00000 -0.00002 -0.00002 1.88279 D1 3.11878 -0.00030 0.00000 -0.00006 -0.00006 3.11872 D2 -0.02224 0.00030 0.00000 0.00006 0.00006 -0.02218 D3 0.00885 -0.00030 0.00000 -0.00008 -0.00008 0.00877 D4 -3.13217 0.00029 0.00000 0.00004 0.00004 -3.13214 D5 2.14870 -0.00005 0.00000 -0.00022 -0.00022 2.14848 D6 -2.06191 -0.00002 0.00000 -0.00009 -0.00009 -2.06200 D7 0.04247 -0.00004 0.00000 -0.00017 -0.00017 0.04231 D8 -1.02334 -0.00003 0.00000 -0.00015 -0.00015 -1.02349 D9 1.04924 -0.00001 0.00000 -0.00002 -0.00002 1.04921 D10 -3.12956 -0.00002 0.00000 -0.00010 -0.00010 -3.12966 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87659 0.00055 0.00000 -0.00008 -0.00008 2.87651 D13 0.68837 0.00060 0.00000 0.00014 0.00014 0.68851 D14 1.74477 0.00052 0.00000 -0.00011 -0.00011 1.74466 D15 -0.26556 -0.00003 0.00000 -0.00019 -0.00019 -0.26576 D16 -2.45378 0.00002 0.00000 0.00003 0.00003 -2.45375 D17 0.96574 0.00008 0.00000 -0.00016 -0.00016 0.96558 D18 3.06277 0.00009 0.00000 -0.00012 -0.00012 3.06265 D19 -1.11308 0.00009 0.00000 -0.00010 -0.00010 -1.11318 D20 -1.06695 -0.00019 0.00000 -0.00010 -0.00010 -1.06706 D21 1.03008 -0.00018 0.00000 -0.00007 -0.00007 1.03001 D22 3.13741 -0.00018 0.00000 -0.00004 -0.00004 3.13737 D23 -3.06133 0.00007 0.00000 0.00006 0.00006 -3.06126 D24 -0.96429 0.00007 0.00000 0.00010 0.00010 -0.96419 D25 1.14304 0.00008 0.00000 0.00012 0.00012 1.14316 D26 1.04330 0.00011 0.00000 -0.00012 -0.00012 1.04318 D27 -1.09758 0.00011 0.00000 -0.00013 -0.00013 -1.09772 D28 3.13437 0.00011 0.00000 -0.00011 -0.00011 3.13425 D29 -3.13624 -0.00022 0.00000 -0.00011 -0.00011 -3.13635 D30 1.00606 -0.00022 0.00000 -0.00012 -0.00012 1.00594 D31 -1.04518 -0.00022 0.00000 -0.00010 -0.00010 -1.04528 D32 -1.14154 -0.00001 0.00000 -0.00029 -0.00029 -1.14184 D33 3.00076 -0.00001 0.00000 -0.00031 -0.00031 3.00045 D34 0.94952 -0.00001 0.00000 -0.00029 -0.00029 0.94923 D35 -3.08598 -0.00009 0.00000 -0.00038 -0.00038 -3.08636 D36 -1.00103 -0.00008 0.00000 -0.00038 -0.00038 -1.00140 D37 1.08644 -0.00008 0.00000 -0.00037 -0.00037 1.08607 D38 -0.90604 -0.00006 0.00000 -0.00027 -0.00027 -0.90631 D39 1.17892 -0.00006 0.00000 -0.00027 -0.00027 1.17865 D40 -3.01680 -0.00006 0.00000 -0.00026 -0.00026 -3.01706 D41 1.13703 -0.00008 0.00000 -0.00036 -0.00036 1.13668 D42 -3.06120 -0.00008 0.00000 -0.00035 -0.00035 -3.06155 D43 -0.97373 -0.00008 0.00000 -0.00035 -0.00035 -0.97408 D44 -2.91288 0.00004 0.00000 0.00017 0.00017 -2.91271 D45 -0.83370 0.00003 0.00000 0.00015 0.00015 -0.83355 D46 1.28793 0.00004 0.00000 0.00016 0.00016 1.28808 D47 1.22354 0.00003 0.00000 0.00014 0.00014 1.22368 D48 -2.98047 0.00003 0.00000 0.00012 0.00012 -2.98035 D49 -0.85884 0.00003 0.00000 0.00013 0.00013 -0.85871 D50 -0.85651 0.00004 0.00000 0.00017 0.00017 -0.85634 D51 1.22267 0.00003 0.00000 0.00015 0.00015 1.22282 D52 -2.93889 0.00004 0.00000 0.00016 0.00016 -2.93873 D53 1.23737 -0.00005 0.00000 -0.00021 -0.00021 1.23717 D54 -1.90245 -0.00006 0.00000 -0.00025 -0.00025 -1.90270 D55 -2.95685 -0.00005 0.00000 -0.00023 -0.00023 -2.95708 D56 0.18651 -0.00006 0.00000 -0.00027 -0.00027 0.18624 D57 -0.88585 -0.00007 0.00000 -0.00030 -0.00030 -0.88615 D58 2.25751 -0.00008 0.00000 -0.00035 -0.00035 2.25716 D59 -3.13695 -0.00001 0.00000 -0.00004 -0.00004 -3.13699 D60 0.00752 -0.00001 0.00000 -0.00004 -0.00004 0.00748 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13909 0.00001 0.00000 0.00004 0.00004 3.13913 D64 -0.00631 0.00001 0.00000 0.00005 0.00005 -0.00625 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13700 0.00000 0.00000 0.00001 0.00001 3.13701 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00314 D71 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13935 0.00000 0.00000 0.00000 0.00000 3.13936 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 0.00196 0.00000 0.00000 0.00000 0.00000 0.00195 D76 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00120 0.00000 0.00000 0.00000 0.00000 0.00119 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13947 0.00000 0.00000 -0.00001 -0.00001 -3.13948 D81 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D82 0.00127 0.00000 0.00000 -0.00001 -0.00001 0.00126 Item Value Threshold Converged? Maximum Force 0.011236 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029058 0.001800 NO RMS Displacement 0.008464 0.001200 NO Predicted change in Energy=-3.734432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365928 0.689337 0.311832 2 6 0 0.447211 -0.185049 0.952394 3 6 0 1.524679 0.090800 1.988195 4 1 0 2.431488 0.429598 1.458623 5 6 0 1.908622 -1.231364 2.696352 6 1 0 2.212433 -1.990786 1.963917 7 1 0 2.738664 -1.093296 3.395955 8 1 0 1.061792 -1.645052 3.258123 9 14 0 1.136126 1.444176 3.302089 10 6 0 -0.406823 0.964514 4.287390 11 1 0 -0.680725 1.747055 5.004697 12 1 0 -1.255398 0.819455 3.609176 13 1 0 -0.272083 0.031735 4.846830 14 6 0 0.890878 3.170131 2.548922 15 1 0 0.907806 3.922746 3.346454 16 1 0 1.684239 3.428639 1.837591 17 1 0 -0.067369 3.266235 2.027581 18 6 0 2.639913 1.558451 4.455524 19 6 0 3.850753 2.112826 3.996455 20 6 0 4.972893 2.204227 4.820652 21 6 0 4.911101 1.742531 6.137073 22 6 0 3.723284 1.191493 6.618656 23 6 0 2.605712 1.101768 5.785450 24 1 0 1.690759 0.670131 6.184621 25 1 0 3.665569 0.831919 7.643199 26 1 0 5.782768 1.813549 6.782758 27 1 0 5.894000 2.637012 4.437798 28 1 0 3.924183 2.485008 2.975824 29 6 0 -1.385864 0.302080 -0.723969 30 1 0 -2.393016 0.638272 -0.441493 31 1 0 -1.165126 0.763310 -1.696717 32 1 0 -1.420062 -0.783654 -0.866602 33 1 0 -0.284987 1.756574 0.514734 34 1 0 0.326383 -1.243741 0.701330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596696 1.519840 0.000000 4 H 3.034490 2.138087 1.103419 0.000000 5 C 3.814263 2.504373 1.548231 2.136388 0.000000 6 H 4.069446 2.720271 2.192396 2.482250 1.097945 7 H 4.725260 3.470830 2.204004 2.483308 1.094293 8 H 4.020993 2.797447 2.200038 3.068948 1.097199 9 Si 3.430391 2.941096 1.925855 2.470971 2.849944 10 C 3.985280 3.629472 3.127359 4.042779 3.565749 11 H 4.820876 4.628869 4.087331 4.898592 4.572107 12 H 3.417684 3.311555 3.299597 4.286023 3.879449 13 H 4.583388 3.966234 3.376927 4.352876 3.312921 14 C 3.569100 3.742055 3.193492 3.327574 4.520033 15 H 4.613703 4.776782 4.112080 4.252951 5.290474 16 H 3.746318 3.920785 3.345043 3.113880 4.743780 17 H 3.110199 3.651326 3.552401 3.822893 4.957842 18 C 5.192362 4.485494 3.079848 3.209231 3.378246 19 C 5.777817 5.111814 3.678631 3.359786 4.079921 20 C 7.150340 6.415128 4.937567 4.572886 5.070079 21 C 7.930302 7.107938 5.604397 5.455288 5.449541 22 C 7.533249 6.688352 5.242763 5.373561 4.954564 23 C 6.241893 5.447334 4.075516 4.382190 3.933442 24 H 6.222538 5.445544 4.239481 4.789738 3.978840 25 H 8.367928 7.493926 6.091940 6.319319 5.640505 26 H 8.996843 8.152037 6.639806 6.441491 6.401502 27 H 7.746207 7.055465 5.619138 5.073179 5.820671 28 H 5.359696 4.828334 3.530618 2.958842 4.236981 29 C 1.504368 2.531334 3.983934 4.399107 4.990359 30 H 2.163145 3.269200 4.642353 5.189396 5.643200 31 H 2.162975 3.242963 4.611496 4.796162 5.720639 32 H 2.160928 2.674655 4.193570 4.659731 4.896450 33 H 1.089365 2.120746 2.867190 3.167180 4.301064 34 H 2.089927 1.094742 2.207472 2.793747 2.546319 6 7 8 9 10 6 H 0.000000 7 H 1.770068 0.000000 8 H 1.765921 1.770687 0.000000 9 Si 3.840326 3.002616 3.090435 0.000000 10 C 4.581793 3.863072 3.166394 1.892508 0.000000 11 H 5.620335 4.727354 4.194434 2.508298 1.096323 12 H 4.757119 4.433578 3.400941 2.490776 1.095945 13 H 4.309825 3.526376 2.667363 2.522749 1.095994 14 C 5.359459 4.723197 4.870130 1.899033 3.093711 15 H 6.211547 5.339960 5.570627 2.489459 3.371164 16 H 5.446570 4.897776 5.305441 2.526515 4.055363 17 H 5.730430 5.362069 5.187483 2.528373 3.243437 18 C 4.357514 2.857306 3.766519 1.898644 3.108639 19 C 4.863635 3.446239 4.737625 2.880701 4.419301 20 C 5.777474 4.230272 5.705713 4.195771 5.546405 21 C 6.215762 4.502791 5.880583 4.730390 5.683921 22 C 5.837479 4.071307 5.140302 4.213888 4.748063 23 C 4.931801 3.247409 4.039317 2.905857 3.367252 24 H 5.016668 3.461855 3.784186 3.035746 2.843589 25 H 6.506420 4.754439 5.669561 5.061439 5.278580 26 H 7.102217 5.402476 6.831734 5.817454 6.727463 27 H 6.410190 4.995676 6.563379 5.034884 6.520755 28 H 4.897630 3.792917 5.032929 2.993834 4.773858 29 C 5.042788 5.994379 5.063537 4.886099 5.148889 30 H 5.823067 6.637657 5.553056 5.207565 5.139429 31 H 5.691502 6.679961 5.942207 5.545034 6.035316 32 H 4.760675 5.963244 4.890293 5.373575 5.535917 33 H 4.730745 5.056250 4.572861 3.144281 3.856830 34 H 2.389432 3.619770 2.690552 3.826817 4.274787 11 12 13 14 15 11 H 0.000000 12 H 1.771488 0.000000 13 H 1.770377 1.766125 0.000000 14 C 3.244366 3.355043 4.059850 0.000000 15 H 3.163357 3.791950 4.333962 1.096710 0.000000 16 H 4.295502 4.311359 4.941829 1.096467 1.767387 17 H 3.398137 3.146360 4.295586 1.095112 1.766747 18 C 3.371024 4.054117 3.311148 3.048240 3.133708 19 C 4.656677 5.281626 4.695940 3.460362 3.515573 20 C 5.675058 6.494373 5.677163 4.770385 4.653118 21 C 5.705332 6.728153 5.608649 5.574501 5.344836 22 C 4.723220 5.829464 4.521876 5.338564 5.108225 23 C 3.438988 4.441175 3.210557 4.206410 4.097500 24 H 2.859357 3.916000 2.459671 4.484207 4.387221 25 H 5.166181 6.363128 4.895413 6.254422 5.968290 26 H 6.703929 7.784319 6.601810 6.610315 6.326306 27 H 6.658859 7.423208 6.706366 5.374318 5.263675 28 H 5.085871 5.477523 5.208441 3.138882 3.361992 29 C 5.950025 4.365873 5.687477 4.911322 5.910878 30 H 5.815697 4.211286 5.729974 5.112422 6.002644 31 H 6.790534 5.306958 6.644602 5.295790 6.301797 32 H 6.436091 4.757065 5.884388 5.713026 6.731939 33 H 4.507379 3.375716 4.662862 2.742029 3.759480 34 H 5.336488 3.900561 4.378375 4.818144 5.833294 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356262 4.017563 0.000000 19 C 3.329541 4.534148 1.408620 0.000000 20 C 4.605767 5.859467 2.448089 1.395296 0.000000 21 C 5.633928 6.632855 2.831923 2.417375 1.396404 22 C 5.658720 6.304885 2.446934 2.782272 2.412462 23 C 4.674295 5.094296 1.406567 2.402680 2.783846 24 H 5.148405 5.206894 2.163280 3.396323 3.871210 25 H 6.661359 7.169092 3.426526 3.869593 3.399867 26 H 6.622774 7.677637 3.919008 3.403781 2.158329 27 H 5.010972 6.460881 3.428219 2.155089 1.087344 28 H 2.683909 4.176359 2.167342 1.088852 2.140565 29 C 5.075677 4.253901 6.679259 7.278968 8.648397 30 H 5.440991 4.290822 7.082224 7.800921 9.186894 31 H 5.264427 4.619535 7.277407 7.706650 9.067945 32 H 5.890056 5.158263 7.091818 7.734366 9.063232 33 H 2.902344 2.148287 4.911632 5.417901 6.810773 34 H 4.996599 4.717401 5.224813 5.877549 7.102630 21 22 23 24 25 21 C 0.000000 22 C 1.395161 0.000000 23 C 2.418479 1.396872 0.000000 24 H 3.394541 2.142746 1.087559 0.000000 25 H 2.156149 1.087342 2.155770 2.460386 0.000000 26 H 1.087086 2.157628 3.405135 4.290654 2.487266 27 H 2.157248 3.399658 3.871173 4.958552 4.301030 28 H 3.393931 3.870886 3.397898 4.310259 4.958222 29 C 9.423405 8.989360 7.677546 7.571637 9.788115 30 H 9.891767 9.357398 7.998558 7.783548 10.104761 31 H 9.962313 9.655326 8.385499 8.383332 10.515434 32 H 9.773265 9.294315 8.000716 7.842860 10.044423 33 H 7.655732 7.324166 6.046929 6.101766 8.202249 34 H 7.712636 7.244587 6.045248 5.965811 7.977974 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.289281 2.457773 0.000000 29 C 10.489269 9.224541 6.830098 0.000000 30 H 10.973355 9.822275 7.415895 1.098715 0.000000 31 H 11.012617 9.538045 7.120250 1.098952 1.760380 32 H 10.823074 9.660907 7.349105 1.095597 1.774608 33 H 8.724048 7.371939 4.929979 2.204964 2.570750 34 H 8.723699 7.747244 5.658715 2.711611 3.499022 31 32 33 34 31 H 0.000000 32 H 1.774030 0.000000 33 H 2.579096 3.106324 0.000000 34 H 3.464605 2.391686 3.067651 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641199 0.3019925 0.2979932 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5536079856 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000266 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936964427 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011298627 -0.011120516 0.007125812 2 6 -0.011992422 0.011405834 -0.006457579 3 6 0.000518262 -0.001326197 -0.001238505 4 1 -0.000462091 0.001424527 0.000059763 5 6 -0.000108909 -0.000062257 -0.000106992 6 1 0.000002377 -0.000022286 -0.000010603 7 1 -0.000002446 0.000052485 -0.000053082 8 1 0.000021651 0.000021842 -0.000002063 9 14 -0.000161603 0.000099253 -0.000030890 10 6 -0.000028836 -0.000037655 -0.000059204 11 1 0.000077141 -0.000051062 0.000086508 12 1 0.000011122 0.000102609 -0.000001943 13 1 -0.000037930 -0.000068687 -0.000079338 14 6 -0.000001189 -0.000039599 -0.000041072 15 1 0.000049864 -0.000007308 -0.000001713 16 1 -0.000024958 -0.000016073 -0.000036100 17 1 -0.000027592 -0.000022196 0.000034185 18 6 -0.000025665 -0.000001039 0.000027084 19 6 0.000025632 -0.000061488 -0.000024268 20 6 0.000000131 0.000008925 0.000000394 21 6 0.000003804 0.000001620 0.000002677 22 6 -0.000004352 0.000001431 0.000007368 23 6 -0.000037634 0.000082175 0.000039261 24 1 0.000002305 -0.000012175 -0.000004619 25 1 -0.000001250 -0.000002728 0.000000137 26 1 -0.000002064 0.000001570 0.000001887 27 1 -0.000002259 0.000002863 0.000002647 28 1 -0.000000314 -0.000000113 -0.000000860 29 6 0.000825339 -0.000566173 0.000725280 30 1 0.000026195 0.000008634 0.000123438 31 1 0.000083062 0.000065987 0.000014497 32 1 -0.000027156 0.000000781 -0.000072782 33 1 0.000463684 -0.000579070 0.000301626 34 1 -0.000460526 0.000716088 -0.000330948 ------------------------------------------------------------------- Cartesian Forces: Max 0.011992422 RMS 0.002478736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019355298 RMS 0.001477611 Search for a local minimum. Step number 130 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847131 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84018 R3 2.05860 -0.00048 0.00000 -0.00123 -0.00123 2.05737 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86921 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08516 0.00003 0.00000 0.00007 0.00007 2.08523 R7 2.92573 -0.00009 0.00000 -0.00023 -0.00023 2.92551 R8 3.63934 -0.00004 0.00000 -0.00011 -0.00011 3.63923 R9 2.07481 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06791 -0.00003 0.00000 -0.00008 -0.00008 2.06784 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57632 -0.00004 0.00000 -0.00009 -0.00009 3.57623 R13 3.58865 -0.00006 0.00000 -0.00015 -0.00015 3.58851 R14 3.58792 0.00000 0.00000 0.00001 0.00001 3.58792 R15 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R16 2.07104 -0.00002 0.00000 -0.00006 -0.00006 2.07098 R17 2.07113 0.00001 0.00000 0.00003 0.00003 2.07116 R18 2.07248 -0.00001 0.00000 -0.00002 -0.00002 2.07246 R19 2.07202 0.00000 0.00000 0.00001 0.00001 2.07203 R20 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65803 0.00001 0.00000 0.00002 0.00002 2.65805 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05763 0.00000 0.00000 0.00001 0.00001 2.05764 R25 2.63882 0.00001 0.00000 0.00001 0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 0.00001 0.00000 0.00003 0.00003 2.07630 R33 2.07672 0.00003 0.00000 0.00008 0.00008 2.07680 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17272 -0.00082 0.00000 -0.00212 -0.00212 2.17060 A2 2.09388 -0.00025 0.00000 -0.00064 -0.00064 2.09323 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25298 -0.00047 0.00000 -0.00122 -0.00122 2.25175 A5 2.03689 -0.00051 0.00000 -0.00131 -0.00131 2.03558 A6 1.99332 0.00098 0.00000 0.00253 0.00253 1.99585 A7 1.88731 0.00007 0.00000 0.00016 0.00016 1.88747 A8 1.90979 0.00004 0.00000 -0.00026 -0.00026 1.90953 A9 2.03697 -0.00025 0.00000 -0.00034 -0.00034 2.03663 A10 1.85244 0.00038 0.00000 -0.00001 -0.00001 1.85243 A11 1.85195 -0.00038 0.00000 -0.00007 -0.00007 1.85188 A12 1.91570 0.00020 0.00000 0.00054 0.00054 1.91624 A13 1.93283 0.00003 0.00000 0.00008 0.00008 1.93291 A14 1.95280 -0.00009 0.00000 -0.00024 -0.00024 1.95255 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87955 0.00002 0.00000 0.00006 0.00006 1.87961 A17 1.86955 0.00000 0.00000 -0.00001 -0.00001 1.86955 A18 1.88144 0.00004 0.00000 0.00010 0.00010 1.88154 A19 1.91939 0.00002 0.00000 0.00004 0.00004 1.91943 A20 1.97596 -0.00006 0.00000 -0.00016 -0.00016 1.97579 A21 1.87231 0.00001 0.00000 0.00003 0.00003 1.87234 A22 1.90874 0.00003 0.00000 0.00007 0.00007 1.90882 A23 1.92272 -0.00002 0.00000 -0.00005 -0.00005 1.92267 A24 1.86348 0.00002 0.00000 0.00006 0.00006 1.86354 A25 1.94273 -0.00001 0.00000 -0.00002 -0.00002 1.94272 A26 1.92051 -0.00004 0.00000 -0.00011 -0.00011 1.92040 A27 1.96192 0.00001 0.00000 0.00003 0.00003 1.96195 A28 1.88171 0.00003 0.00000 0.00007 0.00007 1.88178 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87384 0.00001 0.00000 0.00003 0.00003 1.87387 A31 1.91059 0.00000 0.00000 -0.00001 -0.00001 1.91059 A32 1.95857 0.00001 0.00000 0.00002 0.00002 1.95860 A33 1.96229 -0.00005 0.00000 -0.00012 -0.00012 1.96217 A34 1.87424 0.00000 0.00000 0.00000 0.00000 1.87425 A35 1.87494 0.00003 0.00000 0.00007 0.00007 1.87501 A36 1.87926 0.00001 0.00000 0.00004 0.00004 1.87930 A37 2.10195 0.00000 0.00000 -0.00001 -0.00001 2.10194 A38 2.13602 0.00000 0.00000 0.00000 0.00000 2.13602 A39 2.04522 0.00000 0.00000 0.00001 0.00001 2.04522 A40 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12194 A53 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A54 2.07104 0.00000 0.00000 0.00001 0.00001 2.07105 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88398 0.00002 0.00000 0.00005 0.00005 1.88403 A60 1.88279 0.00001 0.00000 0.00003 0.00003 1.88281 D1 3.11872 -0.00027 0.00000 0.00004 0.00004 3.11876 D2 -0.02218 0.00028 0.00000 0.00000 0.00000 -0.02219 D3 0.00877 -0.00027 0.00000 0.00003 0.00003 0.00879 D4 -3.13214 0.00027 0.00000 -0.00002 -0.00002 -3.13216 D5 2.14848 0.00000 0.00000 0.00000 0.00000 2.14848 D6 -2.06200 -0.00005 0.00000 -0.00012 -0.00012 -2.06213 D7 0.04231 -0.00002 0.00000 -0.00005 -0.00005 0.04226 D8 -1.02349 -0.00001 0.00000 -0.00003 -0.00003 -1.02352 D9 1.04921 -0.00006 0.00000 -0.00015 -0.00015 1.04906 D10 -3.12966 -0.00003 0.00000 -0.00008 -0.00008 -3.12974 D11 -1.39626 0.00111 0.00000 0.00000 0.00000 -1.39626 D12 2.87651 0.00060 0.00000 0.00006 0.00006 2.87657 D13 0.68851 0.00049 0.00000 -0.00020 -0.00020 0.68832 D14 1.74466 0.00057 0.00000 0.00005 0.00005 1.74470 D15 -0.26576 0.00006 0.00000 0.00010 0.00010 -0.26565 D16 -2.45375 -0.00005 0.00000 -0.00015 -0.00015 -2.45390 D17 0.96558 0.00015 0.00000 0.00010 0.00010 0.96567 D18 3.06265 0.00014 0.00000 0.00007 0.00007 3.06271 D19 -1.11318 0.00013 0.00000 0.00004 0.00004 -1.11315 D20 -1.06706 -0.00015 0.00000 0.00004 0.00004 -1.06702 D21 1.03001 -0.00016 0.00000 0.00001 0.00001 1.03002 D22 3.13737 -0.00017 0.00000 -0.00002 -0.00002 3.13735 D23 -3.06126 0.00000 0.00000 -0.00013 -0.00013 -3.06139 D24 -0.96419 -0.00001 0.00000 -0.00016 -0.00016 -0.96435 D25 1.14316 -0.00002 0.00000 -0.00019 -0.00019 1.14297 D26 1.04318 0.00011 0.00000 -0.00008 -0.00008 1.04310 D27 -1.09772 0.00010 0.00000 -0.00009 -0.00009 -1.09781 D28 3.13425 0.00010 0.00000 -0.00010 -0.00010 3.13415 D29 -3.13635 -0.00025 0.00000 -0.00015 -0.00015 -3.13650 D30 1.00594 -0.00026 0.00000 -0.00016 -0.00016 1.00578 D31 -1.04528 -0.00026 0.00000 -0.00016 -0.00016 -1.04544 D32 -1.14184 0.00008 0.00000 0.00007 0.00007 -1.14177 D33 3.00045 0.00008 0.00000 0.00006 0.00006 3.00051 D34 0.94923 0.00008 0.00000 0.00005 0.00005 0.94928 D35 -3.08636 -0.00005 0.00000 -0.00013 -0.00013 -3.08649 D36 -1.00140 -0.00005 0.00000 -0.00012 -0.00012 -1.00152 D37 1.08607 -0.00005 0.00000 -0.00013 -0.00013 1.08594 D38 -0.90631 -0.00010 0.00000 -0.00026 -0.00026 -0.90657 D39 1.17865 -0.00010 0.00000 -0.00025 -0.00025 1.17840 D40 -3.01706 -0.00010 0.00000 -0.00026 -0.00026 -3.01733 D41 1.13668 -0.00006 0.00000 -0.00017 -0.00017 1.13651 D42 -3.06155 -0.00006 0.00000 -0.00016 -0.00016 -3.06171 D43 -0.97408 -0.00007 0.00000 -0.00017 -0.00017 -0.97425 D44 -2.91271 0.00003 0.00000 0.00007 0.00007 -2.91264 D45 -0.83355 0.00003 0.00000 0.00009 0.00009 -0.83347 D46 1.28808 0.00002 0.00000 0.00006 0.00006 1.28815 D47 1.22368 0.00003 0.00000 0.00008 0.00008 1.22376 D48 -2.98035 0.00004 0.00000 0.00010 0.00010 -2.98025 D49 -0.85871 0.00003 0.00000 0.00007 0.00007 -0.85864 D50 -0.85634 0.00002 0.00000 0.00006 0.00006 -0.85628 D51 1.22282 0.00003 0.00000 0.00008 0.00008 1.22289 D52 -2.93873 0.00002 0.00000 0.00005 0.00005 -2.93868 D53 1.23717 -0.00008 0.00000 -0.00021 -0.00021 1.23696 D54 -1.90270 -0.00009 0.00000 -0.00023 -0.00023 -1.90293 D55 -2.95708 -0.00006 0.00000 -0.00017 -0.00017 -2.95725 D56 0.18624 -0.00007 0.00000 -0.00019 -0.00019 0.18605 D57 -0.88615 -0.00003 0.00000 -0.00007 -0.00007 -0.88622 D58 2.25716 -0.00003 0.00000 -0.00009 -0.00009 2.25707 D59 -3.13699 -0.00001 0.00000 -0.00003 -0.00003 -3.13702 D60 0.00748 -0.00001 0.00000 -0.00002 -0.00002 0.00746 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13913 0.00001 0.00000 0.00003 0.00003 3.13916 D64 -0.00625 0.00001 0.00000 0.00003 0.00003 -0.00622 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13701 0.00000 0.00000 0.00001 0.00001 3.13702 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D71 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D76 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00165 D80 -3.13948 0.00000 0.00000 -0.00001 -0.00001 -3.13949 D81 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D82 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 Item Value Threshold Converged? Maximum Force 0.019355 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029043 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.322829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353227 0.681411 0.324520 2 6 0 0.443242 -0.178549 0.949954 3 6 0 1.520545 0.094837 1.984349 4 1 0 2.427307 0.433854 1.454760 5 6 0 1.903917 -1.228706 2.689976 6 1 0 2.206757 -1.987184 1.956119 7 1 0 2.734479 -1.092183 3.389202 8 1 0 1.057174 -1.642701 3.251591 9 14 0 1.133352 1.446843 3.299971 10 6 0 -0.409472 0.967041 4.285306 11 1 0 -0.682485 1.748875 5.003732 12 1 0 -1.258352 0.823482 3.607203 13 1 0 -0.275191 0.033441 4.843512 14 6 0 0.888970 3.173666 2.548708 15 1 0 0.906735 3.925438 3.347003 16 1 0 1.682196 3.432388 1.837295 17 1 0 -0.069459 3.270824 2.027882 18 6 0 2.637615 1.558828 4.453015 19 6 0 3.848716 2.112783 3.994088 20 6 0 4.971201 2.202544 4.818000 21 6 0 4.909511 1.739577 6.133987 22 6 0 3.721445 1.188918 6.615426 23 6 0 2.603520 1.100836 5.782506 24 1 0 1.688388 0.669464 6.181549 25 1 0 3.663814 0.828364 7.639629 26 1 0 5.781446 1.809317 6.779448 27 1 0 5.892494 2.635039 4.435269 28 1 0 3.922075 2.485931 2.973802 29 6 0 -1.372856 0.295364 -0.709986 30 1 0 -2.379663 0.631554 -0.426212 31 1 0 -1.152457 0.757651 -1.682355 32 1 0 -1.407463 -0.790214 -0.853811 33 1 0 -0.270005 1.747293 0.530103 34 1 0 0.319603 -1.235396 0.695873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571016 1.518320 0.000000 4 H 3.011659 2.136908 1.103455 0.000000 5 C 3.786638 2.502814 1.548111 2.136305 0.000000 6 H 4.041910 2.719102 2.192372 2.482223 1.097974 7 H 4.698068 3.469067 2.203693 2.482985 1.094253 8 H 3.994806 2.796103 2.199922 3.068868 1.097169 9 Si 3.413079 2.939512 1.925798 2.470884 2.850338 10 C 3.971470 3.628233 3.127317 4.042722 3.566252 11 H 4.810708 4.627671 4.087280 4.898499 4.572628 12 H 3.408144 3.310659 3.299522 4.285895 3.879784 13 H 4.565878 3.964957 3.376870 4.352869 3.313494 14 C 3.563902 3.740592 3.193208 3.327127 4.520061 15 H 4.609405 4.775288 4.111823 4.252514 5.290676 16 H 3.741565 3.919342 3.344698 3.113315 4.743629 17 H 3.112399 3.650064 3.552028 3.822395 4.957656 18 C 5.172956 4.483881 3.079842 3.209258 3.378900 19 C 5.759417 5.110206 3.678524 3.359672 4.080257 20 C 7.131250 6.413563 4.937513 4.572860 5.070521 21 C 7.909869 7.106403 5.604440 5.455402 5.450276 22 C 7.512391 6.686865 5.242886 5.373769 4.955550 23 C 6.221566 5.445842 4.075643 4.382386 3.934457 24 H 6.202670 5.444180 4.239676 4.789995 3.980023 25 H 8.346798 7.492510 6.092114 6.319589 5.641617 26 H 8.976217 8.150523 6.639856 6.441619 6.402233 27 H 7.728127 7.053938 5.619036 5.073083 5.820937 28 H 5.343519 4.826768 3.530396 2.958520 4.236985 29 C 1.502957 2.505635 3.958715 4.375676 4.961832 30 H 2.161603 3.243284 4.616329 5.165665 5.614290 31 H 2.161511 3.217417 4.585736 4.770853 5.692478 32 H 2.159990 2.655713 4.172733 4.640398 4.869901 33 H 1.088712 2.096154 2.837519 3.139363 4.271716 34 H 2.065128 1.093970 2.207250 2.793693 2.546870 6 7 8 9 10 6 H 0.000000 7 H 1.770097 0.000000 8 H 1.765916 1.770695 0.000000 9 Si 3.840661 3.003036 3.090862 0.000000 10 C 4.582272 3.863656 3.167076 1.892460 0.000000 11 H 5.620836 4.727998 4.195140 2.508244 1.096328 12 H 4.757405 4.433959 3.401496 2.490625 1.095914 13 H 4.310456 3.527061 2.668119 2.522740 1.096009 14 C 5.359300 4.723325 4.870290 1.898956 3.093690 15 H 6.211579 5.340313 5.570988 2.489377 3.371191 16 H 5.446196 4.897700 5.305414 2.526468 4.055339 17 H 5.730005 5.362005 5.187436 2.528215 3.243300 18 C 4.358249 2.858136 3.767095 1.898647 3.108550 19 C 4.864060 3.446624 4.737897 2.880708 4.419243 20 C 5.778090 4.230793 5.706062 4.195781 5.546339 21 C 6.216768 4.503717 5.881199 4.730403 5.683838 22 C 5.838754 4.072597 5.141186 4.213905 4.747965 23 C 4.933004 3.248752 4.040261 2.905873 3.367140 24 H 5.018041 3.463366 3.785391 3.035766 2.843467 25 H 6.507888 4.755869 5.670592 5.061461 5.278482 26 H 7.103261 5.403376 6.832346 5.817467 6.727380 27 H 6.410599 4.995948 6.563571 5.034893 6.520697 28 H 4.897627 3.792867 5.032934 2.993838 4.773822 29 C 5.013161 5.966476 5.035399 4.866902 5.131492 30 H 5.793837 6.609319 5.523615 5.185596 5.117871 31 H 5.661884 6.652131 5.915064 5.524805 6.017379 32 H 4.731916 5.937173 4.863691 5.358551 5.522178 33 H 4.702573 5.026330 4.545323 3.119591 3.837942 34 H 2.390556 3.620243 2.691024 3.825954 4.273911 11 12 13 14 15 11 H 0.000000 12 H 1.771515 0.000000 13 H 1.770388 1.766134 0.000000 14 C 3.244479 3.354812 4.059854 0.000000 15 H 3.163511 3.791759 4.334066 1.096700 0.000000 16 H 4.295609 4.311124 4.941817 1.096473 1.767387 17 H 3.398208 3.145982 4.295434 1.095119 1.766792 18 C 3.370827 4.053972 3.311153 3.048253 3.133696 19 C 4.656565 5.281488 4.695934 3.460447 3.515635 20 C 5.674899 6.494241 5.677172 4.770469 4.653179 21 C 5.705084 6.728030 5.608686 5.574547 5.344855 22 C 4.722892 5.829350 4.521936 5.338570 5.108201 23 C 3.438645 4.441050 3.210610 4.206395 4.097454 24 H 2.858919 3.915897 2.459778 4.484153 4.387140 25 H 5.165812 6.363034 4.895501 6.254412 5.968248 26 H 6.703673 7.784199 6.601851 6.610365 6.326329 27 H 6.658738 7.423074 6.706364 5.374429 5.263767 28 H 5.085847 5.477386 5.208413 3.139014 3.362103 29 C 5.935982 4.350879 5.666994 4.900977 5.901960 30 H 5.797681 4.190777 5.705833 5.098671 5.990596 31 H 6.775482 5.291028 6.624275 5.282655 6.290436 32 H 6.425213 4.746251 5.866850 5.706407 6.726048 33 H 4.492605 3.361369 4.641424 2.729932 3.750194 34 H 5.335513 3.899329 4.377972 4.816327 5.831588 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.356345 4.017518 0.000000 19 C 3.329703 4.534217 1.408633 0.000000 20 C 4.605939 5.859542 2.448102 1.395299 0.000000 21 C 5.634069 6.632869 2.831933 2.417382 1.396411 22 C 5.658819 6.304827 2.446945 2.782290 2.412481 23 C 4.674363 5.094200 1.406579 2.402705 2.783872 24 H 5.148430 5.206731 2.163291 3.396348 3.871235 25 H 6.661444 7.169006 3.426539 3.869611 3.399885 26 H 6.622921 7.677660 3.919018 3.403787 2.158333 27 H 5.011172 6.461007 3.428233 2.155091 1.087344 28 H 2.684118 4.176501 2.167355 1.088855 2.140570 29 C 5.065857 4.248309 6.658589 7.259211 8.628037 30 H 5.428337 4.280814 7.059730 7.779833 9.165422 31 H 5.251420 4.610291 7.255984 7.685709 9.046630 32 H 5.883741 5.156204 7.074112 7.717314 9.045075 33 H 2.891260 2.145858 4.886616 5.394130 6.787013 34 H 4.994769 4.715044 5.224652 5.877344 7.102727 21 22 23 24 25 21 C 0.000000 22 C 1.395174 0.000000 23 C 2.418496 1.396879 0.000000 24 H 3.394560 2.142757 1.087559 0.000000 25 H 2.156160 1.087342 2.155776 2.460398 0.000000 26 H 1.087085 2.157638 3.405150 4.290673 2.487276 27 H 2.157255 3.399677 3.871198 4.958578 4.301048 28 H 3.393942 3.870907 3.397925 4.310285 4.958243 29 C 9.401801 8.967275 7.655901 7.550127 9.765665 30 H 9.868940 9.333748 7.974994 7.759702 10.080682 31 H 9.940162 9.632969 8.363569 8.361767 10.492895 32 H 9.753631 9.274274 7.981526 7.823761 10.023780 33 H 7.630921 7.298946 6.021860 6.077488 8.177085 34 H 7.713028 7.245064 6.045503 5.966130 7.978635 26 27 28 29 30 26 H 0.000000 27 H 2.487835 0.000000 28 H 4.289290 2.457777 0.000000 29 C 10.467460 9.205055 6.812135 0.000000 30 H 10.950450 9.801864 7.396669 1.098732 0.000000 31 H 10.990319 9.517417 7.100537 1.098993 1.760634 32 H 10.802991 9.643448 7.334011 1.095611 1.774666 33 H 8.699323 7.349477 4.908236 2.205040 2.571006 34 H 8.724213 7.747288 5.658184 2.680314 3.468517 31 32 33 34 31 H 0.000000 32 H 1.774091 0.000000 33 H 2.579357 3.106119 0.000000 34 H 3.434408 2.362723 3.044922 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2649075 0.3029476 0.2989472 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6445214769 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000296 -0.000737 Rot= 1.000000 0.000062 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937190124 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004995746 0.006697911 -0.005796840 2 6 0.004316948 -0.006541862 0.006449858 3 6 0.001567657 -0.001752196 -0.000352406 4 1 -0.000474544 0.001358615 0.000085248 5 6 0.000118129 0.000055132 0.000060570 6 1 -0.000017302 0.000008841 -0.000000382 7 1 0.000017873 -0.000032556 0.000012609 8 1 -0.000001166 -0.000002665 0.000014480 9 14 0.000055848 -0.000045063 0.000026809 10 6 -0.000018462 -0.000023224 -0.000040542 11 1 0.000056551 -0.000057032 0.000076360 12 1 -0.000048846 0.000104595 0.000017623 13 1 -0.000035043 -0.000060439 -0.000098085 14 6 -0.000024932 0.000005946 -0.000007010 15 1 0.000044552 0.000011220 -0.000004324 16 1 -0.000031026 -0.000022055 -0.000033683 17 1 -0.000019587 0.000034794 0.000045101 18 6 -0.000030624 0.000015058 0.000040783 19 6 0.000015867 -0.000060515 -0.000015629 20 6 -0.000005220 0.000004348 0.000005009 21 6 -0.000005007 -0.000001011 0.000001041 22 6 -0.000000675 0.000003239 -0.000001195 23 6 -0.000027601 0.000091462 0.000026274 24 1 0.000002240 -0.000012523 -0.000003735 25 1 -0.000000634 -0.000002998 0.000000356 26 1 -0.000002150 0.000001494 0.000002406 27 1 -0.000001739 0.000002589 0.000002807 28 1 -0.000000284 -0.000002064 0.000001479 29 6 -0.000486503 0.000328707 -0.000412266 30 1 -0.000020634 -0.000045599 -0.000052138 31 1 -0.000071036 0.000001214 0.000001881 32 1 0.000051602 0.000004196 0.000006259 33 1 -0.000227701 0.000343649 -0.000215600 34 1 0.000299197 -0.000411211 0.000156882 ------------------------------------------------------------------- Cartesian Forces: Max 0.006697911 RMS 0.001452891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011235594 RMS 0.000864718 Search for a local minimum. Step number 131 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845696 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05737 0.00028 0.00000 0.00124 0.00124 2.05860 R4 2.86921 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08523 -0.00002 0.00000 -0.00007 -0.00007 2.08516 R7 2.92551 0.00005 0.00000 0.00022 0.00022 2.92572 R8 3.63923 0.00002 0.00000 0.00011 0.00011 3.63934 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07482 R10 2.06784 0.00002 0.00000 0.00008 0.00008 2.06791 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57623 0.00002 0.00000 0.00009 0.00009 3.57632 R13 3.58851 0.00003 0.00000 0.00015 0.00015 3.58866 R14 3.58792 0.00000 0.00000 -0.00001 -0.00001 3.58791 R15 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07175 R16 2.07098 0.00001 0.00000 0.00005 0.00005 2.07103 R17 2.07116 -0.00001 0.00000 -0.00002 -0.00002 2.07113 R18 2.07246 0.00000 0.00000 0.00002 0.00002 2.07248 R19 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07202 R20 2.06947 0.00000 0.00000 -0.00001 -0.00001 2.06946 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65805 -0.00001 0.00000 -0.00003 -0.00003 2.65802 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05764 0.00000 0.00000 0.00000 0.00000 2.05763 R25 2.63883 0.00000 0.00000 -0.00001 -0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07627 R33 2.07680 -0.00002 0.00000 -0.00008 -0.00008 2.07672 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17060 0.00048 0.00000 0.00213 0.00213 2.17273 A2 2.09323 0.00014 0.00000 0.00064 0.00064 2.09387 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25175 0.00027 0.00000 0.00121 0.00121 2.25297 A5 2.03558 0.00029 0.00000 0.00131 0.00131 2.03689 A6 1.99585 -0.00057 0.00000 -0.00252 -0.00252 1.99333 A7 1.88747 -0.00003 0.00000 -0.00017 -0.00017 1.88730 A8 1.90953 0.00020 0.00000 0.00027 0.00027 1.90980 A9 2.03663 -0.00005 0.00000 0.00031 0.00031 2.03695 A10 1.85243 0.00039 0.00000 0.00003 0.00003 1.85246 A11 1.85188 -0.00034 0.00000 0.00005 0.00005 1.85193 A12 1.91624 -0.00013 0.00000 -0.00051 -0.00051 1.91573 A13 1.93291 -0.00002 0.00000 -0.00008 -0.00008 1.93283 A14 1.95255 0.00005 0.00000 0.00024 0.00024 1.95280 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87961 -0.00001 0.00000 -0.00006 -0.00006 1.87955 A17 1.86955 0.00000 0.00000 0.00000 0.00000 1.86955 A18 1.88154 -0.00002 0.00000 -0.00010 -0.00010 1.88143 A19 1.91943 0.00000 0.00000 -0.00002 -0.00002 1.91941 A20 1.97579 0.00003 0.00000 0.00012 0.00012 1.97591 A21 1.87234 -0.00001 0.00000 -0.00002 -0.00002 1.87232 A22 1.90882 -0.00001 0.00000 -0.00004 -0.00004 1.90877 A23 1.92267 0.00001 0.00000 0.00003 0.00003 1.92270 A24 1.86354 -0.00001 0.00000 -0.00006 -0.00006 1.86348 A25 1.94272 0.00001 0.00000 0.00003 0.00003 1.94274 A26 1.92040 0.00003 0.00000 0.00012 0.00012 1.92052 A27 1.96195 -0.00001 0.00000 -0.00006 -0.00006 1.96190 A28 1.88178 -0.00002 0.00000 -0.00007 -0.00007 1.88171 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87387 -0.00001 0.00000 -0.00003 -0.00003 1.87384 A31 1.91059 0.00001 0.00000 0.00003 0.00003 1.91061 A32 1.95860 -0.00001 0.00000 -0.00005 -0.00005 1.95855 A33 1.96217 0.00003 0.00000 0.00013 0.00013 1.96230 A34 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87424 A35 1.87501 -0.00002 0.00000 -0.00007 -0.00007 1.87494 A36 1.87930 -0.00001 0.00000 -0.00004 -0.00004 1.87926 A37 2.10194 0.00000 0.00000 0.00002 0.00002 2.10196 A38 2.13602 0.00000 0.00000 -0.00001 -0.00001 2.13601 A39 2.04522 0.00000 0.00000 0.00000 0.00000 2.04522 A40 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08710 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 0.00001 0.00001 2.12195 A53 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09018 A54 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88403 -0.00001 0.00000 -0.00005 -0.00005 1.88398 A60 1.88281 -0.00001 0.00000 -0.00002 -0.00002 1.88279 D1 3.11876 -0.00030 0.00000 -0.00006 -0.00006 3.11870 D2 -0.02219 0.00029 0.00000 0.00005 0.00005 -0.02213 D3 0.00879 -0.00030 0.00000 -0.00008 -0.00008 0.00872 D4 -3.13216 0.00029 0.00000 0.00004 0.00004 -3.13212 D5 2.14848 -0.00005 0.00000 -0.00022 -0.00022 2.14827 D6 -2.06213 -0.00002 0.00000 -0.00009 -0.00009 -2.06222 D7 0.04226 -0.00004 0.00000 -0.00016 -0.00016 0.04210 D8 -1.02352 -0.00003 0.00000 -0.00015 -0.00015 -1.02366 D9 1.04906 -0.00001 0.00000 -0.00002 -0.00002 1.04904 D10 -3.12974 -0.00002 0.00000 -0.00010 -0.00010 -3.12983 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87657 0.00055 0.00000 -0.00008 -0.00008 2.87649 D13 0.68832 0.00060 0.00000 0.00014 0.00014 0.68846 D14 1.74470 0.00052 0.00000 -0.00011 -0.00011 1.74459 D15 -0.26565 -0.00003 0.00000 -0.00019 -0.00019 -0.26585 D16 -2.45390 0.00002 0.00000 0.00003 0.00003 -2.45387 D17 0.96567 0.00008 0.00000 -0.00016 -0.00016 0.96551 D18 3.06271 0.00009 0.00000 -0.00012 -0.00012 3.06259 D19 -1.11315 0.00009 0.00000 -0.00010 -0.00010 -1.11325 D20 -1.06702 -0.00019 0.00000 -0.00010 -0.00010 -1.06712 D21 1.03002 -0.00018 0.00000 -0.00007 -0.00007 1.02996 D22 3.13735 -0.00018 0.00000 -0.00004 -0.00004 3.13731 D23 -3.06139 0.00007 0.00000 0.00006 0.00006 -3.06133 D24 -0.96435 0.00007 0.00000 0.00010 0.00010 -0.96425 D25 1.14297 0.00008 0.00000 0.00012 0.00012 1.14310 D26 1.04310 0.00011 0.00000 -0.00012 -0.00012 1.04298 D27 -1.09781 0.00011 0.00000 -0.00013 -0.00013 -1.09794 D28 3.13415 0.00011 0.00000 -0.00011 -0.00011 3.13404 D29 -3.13650 -0.00022 0.00000 -0.00011 -0.00011 -3.13660 D30 1.00578 -0.00022 0.00000 -0.00012 -0.00012 1.00566 D31 -1.04544 -0.00022 0.00000 -0.00010 -0.00010 -1.04554 D32 -1.14177 -0.00001 0.00000 -0.00029 -0.00029 -1.14206 D33 3.00051 -0.00001 0.00000 -0.00030 -0.00030 3.00020 D34 0.94928 -0.00001 0.00000 -0.00028 -0.00028 0.94900 D35 -3.08649 -0.00008 0.00000 -0.00038 -0.00038 -3.08687 D36 -1.00152 -0.00008 0.00000 -0.00037 -0.00037 -1.00190 D37 1.08594 -0.00008 0.00000 -0.00037 -0.00037 1.08557 D38 -0.90657 -0.00006 0.00000 -0.00027 -0.00027 -0.90684 D39 1.17840 -0.00006 0.00000 -0.00027 -0.00027 1.17813 D40 -3.01733 -0.00006 0.00000 -0.00026 -0.00026 -3.01759 D41 1.13651 -0.00008 0.00000 -0.00035 -0.00035 1.13615 D42 -3.06171 -0.00008 0.00000 -0.00035 -0.00035 -3.06206 D43 -0.97425 -0.00008 0.00000 -0.00034 -0.00034 -0.97459 D44 -2.91264 0.00004 0.00000 0.00017 0.00017 -2.91247 D45 -0.83347 0.00003 0.00000 0.00015 0.00015 -0.83332 D46 1.28815 0.00003 0.00000 0.00016 0.00016 1.28830 D47 1.22376 0.00003 0.00000 0.00014 0.00014 1.22390 D48 -2.98025 0.00003 0.00000 0.00012 0.00012 -2.98013 D49 -0.85864 0.00003 0.00000 0.00013 0.00013 -0.85851 D50 -0.85628 0.00004 0.00000 0.00017 0.00017 -0.85611 D51 1.22289 0.00003 0.00000 0.00015 0.00015 1.22304 D52 -2.93868 0.00004 0.00000 0.00016 0.00016 -2.93852 D53 1.23696 -0.00005 0.00000 -0.00021 -0.00021 1.23675 D54 -1.90293 -0.00006 0.00000 -0.00025 -0.00025 -1.90318 D55 -2.95725 -0.00005 0.00000 -0.00023 -0.00023 -2.95747 D56 0.18605 -0.00006 0.00000 -0.00027 -0.00027 0.18578 D57 -0.88622 -0.00007 0.00000 -0.00030 -0.00030 -0.88652 D58 2.25707 -0.00008 0.00000 -0.00034 -0.00034 2.25673 D59 -3.13702 -0.00001 0.00000 -0.00004 -0.00004 -3.13706 D60 0.00746 -0.00001 0.00000 -0.00004 -0.00004 0.00742 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13916 0.00001 0.00000 0.00004 0.00004 3.13920 D64 -0.00622 0.00001 0.00000 0.00005 0.00005 -0.00617 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13702 0.00000 0.00000 0.00001 0.00001 3.13703 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D71 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D76 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13880 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D79 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13949 0.00000 0.00000 -0.00001 -0.00001 -3.13950 D81 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D82 0.00126 0.00000 0.00000 -0.00001 -0.00001 0.00125 Item Value Threshold Converged? Maximum Force 0.011236 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029057 0.001800 NO RMS Displacement 0.008464 0.001200 NO Predicted change in Energy=-3.728776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366138 0.689291 0.311978 2 6 0 0.447234 -0.185020 0.952347 3 6 0 1.524793 0.090926 1.988029 4 1 0 2.431465 0.429927 1.458352 5 6 0 1.909050 -1.231217 2.696048 6 1 0 2.212830 -1.990563 1.963522 7 1 0 2.739200 -1.093064 3.395506 8 1 0 1.062383 -1.645050 3.257958 9 14 0 1.136171 1.444191 3.302017 10 6 0 -0.406803 0.964463 4.287243 11 1 0 -0.680435 1.746725 5.004960 12 1 0 -1.255488 0.819941 3.609055 13 1 0 -0.272223 0.031381 4.846218 14 6 0 0.890979 3.170180 2.548902 15 1 0 0.908104 3.922801 3.346423 16 1 0 1.684268 3.428594 1.837456 17 1 0 -0.067331 3.266384 2.027692 18 6 0 2.639896 1.558400 4.455535 19 6 0 3.850907 2.112374 3.996428 20 6 0 4.972976 2.203778 4.820719 21 6 0 4.910938 1.742494 6.137274 22 6 0 3.722949 1.191858 6.618893 23 6 0 2.605448 1.102125 5.785592 24 1 0 1.690360 0.670795 6.184783 25 1 0 3.665046 0.832602 7.643537 26 1 0 5.782550 1.813518 6.783032 27 1 0 5.894220 2.636244 4.437835 28 1 0 3.924528 2.484230 2.975692 29 6 0 -1.386136 0.301968 -0.723738 30 1 0 -2.393346 0.637767 -0.440996 31 1 0 -1.165720 0.763512 -1.696408 32 1 0 -1.420015 -0.783742 -0.866634 33 1 0 -0.285381 1.756518 0.515008 34 1 0 0.326598 -1.243703 0.701155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596691 1.519841 0.000000 4 H 3.034473 2.138077 1.103419 0.000000 5 C 3.814265 2.504382 1.548226 2.136401 0.000000 6 H 4.069433 2.720256 2.192394 2.482291 1.097945 7 H 4.725257 3.470833 2.203998 2.483298 1.094292 8 H 4.021022 2.797488 2.200035 3.068957 1.097199 9 Si 3.430327 2.941073 1.925856 2.470956 2.849973 10 C 3.984985 3.629355 3.127382 4.042787 3.565962 11 H 4.820895 4.628924 4.087368 4.898603 4.572159 12 H 3.417416 3.311692 3.299872 4.286171 3.880094 13 H 4.582684 3.965687 3.376693 4.352747 3.312904 14 C 3.569172 3.742093 3.193448 3.327370 4.520002 15 H 4.613799 4.776839 4.112032 4.252718 5.290442 16 H 3.746336 3.920698 3.344867 3.113524 4.743579 17 H 3.110365 3.651484 3.552460 3.822777 4.957943 18 C 5.192365 4.485488 3.079858 3.209362 3.378149 19 C 5.777872 5.111695 3.678413 3.359654 4.079386 20 C 7.150424 6.415060 4.937433 4.572892 5.069621 21 C 7.930375 7.107983 5.604453 5.455541 5.449433 22 C 7.533285 6.688486 5.242981 5.373980 4.954819 23 C 6.241891 5.447466 4.075761 4.382594 3.933794 24 H 6.222488 5.445747 4.239859 4.790241 3.979540 25 H 8.367959 7.494123 6.092252 6.319841 5.640967 26 H 8.996932 8.152094 6.639870 6.441763 6.401394 27 H 7.746316 7.055339 5.618905 5.073049 5.820021 28 H 5.359757 4.828084 3.530172 2.958331 4.236142 29 C 1.504367 2.531336 3.983933 4.399086 4.990375 30 H 2.163145 3.269140 4.642307 5.189366 5.643116 31 H 2.162974 3.243030 4.611541 4.796200 5.720737 32 H 2.160928 2.674655 4.193571 4.659662 4.896490 33 H 1.089366 2.120745 2.867179 3.167175 4.301049 34 H 2.089930 1.094742 2.207475 2.793716 2.546352 6 7 8 9 10 6 H 0.000000 7 H 1.770070 0.000000 8 H 1.765919 1.770684 0.000000 9 Si 3.840351 3.002683 3.090436 0.000000 10 C 4.581957 3.863411 3.166622 1.892506 0.000000 11 H 5.620378 4.727435 4.194469 2.508306 1.096324 12 H 4.757724 4.434267 3.401760 2.490782 1.095943 13 H 4.309719 3.526699 2.667239 2.522729 1.095996 14 C 5.359406 4.723125 4.870173 1.899037 3.093745 15 H 6.211489 5.339871 5.570691 2.489477 3.371333 16 H 5.446332 4.897529 5.305321 2.526500 4.055364 17 H 5.730510 5.362119 5.187677 2.528381 3.243402 18 C 4.357482 2.857233 3.766276 1.898640 3.108611 19 C 4.863136 3.445552 4.737028 2.880705 4.419317 20 C 5.777065 4.229675 5.705124 4.195772 5.546397 21 C 6.215762 4.502679 5.880246 4.730384 5.683865 22 C 5.837872 4.071714 5.140287 4.213877 4.747963 23 C 4.932250 3.247962 4.039425 2.905844 3.367144 24 H 5.017453 3.462849 3.784679 3.035721 2.843412 25 H 6.507054 4.755117 5.669737 5.061427 5.278451 26 H 7.102225 5.402363 6.831385 5.817448 6.727403 27 H 6.409540 4.994831 6.562640 5.034888 6.520768 28 H 4.896751 3.791870 5.032147 2.993845 4.773918 29 C 5.042779 5.994387 5.063597 4.886042 5.148584 30 H 5.822945 6.637586 5.552979 5.207491 5.139001 31 H 5.691627 6.680035 5.942336 5.544933 6.034934 32 H 4.760647 5.963270 4.890441 5.373586 5.535817 33 H 4.730737 5.056231 4.572844 3.144165 3.856404 34 H 2.389402 3.619788 2.690668 3.826835 4.274798 11 12 13 14 15 11 H 0.000000 12 H 1.771486 0.000000 13 H 1.770379 1.766128 0.000000 14 C 3.244655 3.354828 4.059896 0.000000 15 H 3.163781 3.791814 4.334248 1.096709 0.000000 16 H 4.295764 4.311125 4.941817 1.096467 1.767386 17 H 3.398439 3.146032 4.295500 1.095114 1.766751 18 C 3.370747 4.054117 3.311323 3.048244 3.133628 19 C 4.656597 5.281639 4.696048 3.460557 3.515713 20 C 5.674848 6.494374 5.677329 4.770512 4.653147 21 C 5.704876 6.728135 5.608912 5.574475 5.344649 22 C 4.722547 5.829433 4.522221 5.338412 5.107882 23 C 3.438302 4.441145 3.210904 4.206235 4.097162 24 H 2.858369 3.915946 2.460150 4.483923 4.386770 25 H 5.165357 6.363085 4.895818 6.254200 5.967851 26 H 6.703445 7.784298 6.602086 6.610284 6.326103 27 H 6.658751 7.423217 6.706497 5.374530 5.263816 28 H 5.086013 5.477552 5.208460 3.139283 3.362401 29 C 5.950068 4.365599 5.686688 4.911422 5.911021 30 H 5.815693 4.210799 5.729005 5.112671 6.002963 31 H 6.790475 5.306523 6.643817 5.295727 6.301746 32 H 6.436292 4.757170 5.883751 5.713150 6.732127 33 H 4.507308 3.375117 4.662150 2.742077 3.759534 34 H 5.336619 3.900962 4.377895 4.818201 5.833383 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356365 4.017550 0.000000 19 C 3.329852 4.534341 1.408621 0.000000 20 C 4.606043 5.859593 2.448088 1.395296 0.000000 21 C 5.634072 6.632803 2.831920 2.417374 1.396405 22 C 5.658741 6.304682 2.446932 2.782274 2.412463 23 C 4.674271 5.094073 1.406565 2.402681 2.783847 24 H 5.148276 5.206531 2.163275 3.396323 3.871211 25 H 6.661323 7.168797 3.426525 3.869595 3.399868 26 H 6.622923 7.677577 3.919005 3.403781 2.158329 27 H 5.011336 6.461111 3.428219 2.155089 1.087344 28 H 2.684431 4.176770 2.167343 1.088852 2.140566 29 C 5.075715 4.254101 6.679252 7.279021 8.648479 30 H 5.441231 4.291200 7.082168 7.801018 9.186987 31 H 5.264342 4.619497 7.277429 7.706773 9.068126 32 H 5.890030 5.158527 7.091825 7.734305 9.063200 33 H 2.902451 2.148360 4.911644 5.418098 6.810984 34 H 4.996479 4.717602 5.224796 5.877314 7.102447 21 22 23 24 25 21 C 0.000000 22 C 1.395161 0.000000 23 C 2.418478 1.396872 0.000000 24 H 3.394543 2.142750 1.087559 0.000000 25 H 2.156149 1.087342 2.155771 2.460392 0.000000 26 H 1.087086 2.157627 3.405135 4.290657 2.487265 27 H 2.157249 3.399659 3.871174 4.958554 4.301030 28 H 3.393933 3.870888 3.397900 4.310258 4.958224 29 C 9.423467 8.989376 7.677523 7.571559 9.788120 30 H 9.891745 9.357250 7.998373 7.783231 10.104541 31 H 9.962467 9.655403 8.385505 8.383255 10.515496 32 H 9.773308 9.294418 8.000810 7.842996 10.044572 33 H 7.655834 7.324136 6.046832 6.101532 8.202159 34 H 7.712647 7.244776 6.045458 5.966181 7.978279 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.289282 2.457775 0.000000 29 C 10.489348 9.224655 6.830168 0.000000 30 H 10.973343 9.822457 7.416112 1.098716 0.000000 31 H 11.012805 9.538282 7.120395 1.098952 1.760380 32 H 10.823128 9.660835 7.348963 1.095597 1.774607 33 H 8.724171 7.372242 4.930300 2.204965 2.570810 34 H 8.723716 7.746946 5.658277 2.711619 3.498933 31 32 33 34 31 H 0.000000 32 H 1.774031 0.000000 33 H 2.579035 3.106325 0.000000 34 H 3.464713 2.391691 3.067653 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641874 0.3019903 0.2979932 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5550881463 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000266 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936965086 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011299831 -0.011119820 0.007125457 2 6 -0.011991345 0.011404952 -0.006459424 3 6 0.000515592 -0.001323195 -0.001237733 4 1 -0.000461362 0.001422137 0.000060104 5 6 -0.000109165 -0.000062441 -0.000107139 6 1 0.000002564 -0.000022214 -0.000010629 7 1 -0.000002511 0.000052526 -0.000053009 8 1 0.000021637 0.000021759 -0.000002204 9 14 -0.000161243 0.000098526 -0.000030888 10 6 -0.000028570 -0.000037457 -0.000058671 11 1 0.000076592 -0.000050758 0.000085851 12 1 0.000011391 0.000101696 -0.000001934 13 1 -0.000037650 -0.000068204 -0.000078663 14 6 -0.000001269 -0.000039582 -0.000040980 15 1 0.000049179 -0.000007393 -0.000001611 16 1 -0.000024661 -0.000015792 -0.000035592 17 1 -0.000027340 -0.000022357 0.000033740 18 6 -0.000025774 0.000000181 0.000027105 19 6 0.000025567 -0.000061353 -0.000024210 20 6 0.000000173 0.000008832 0.000000347 21 6 0.000003799 0.000001674 0.000002685 22 6 -0.000004319 0.000001308 0.000007321 23 6 -0.000037164 0.000080853 0.000038779 24 1 0.000002226 -0.000011915 -0.000004523 25 1 -0.000001237 -0.000002729 0.000000132 26 1 -0.000002043 0.000001538 0.000001861 27 1 -0.000002287 0.000002943 0.000002656 28 1 -0.000000414 0.000000161 -0.000000782 29 6 0.000825716 -0.000566090 0.000724947 30 1 0.000026242 0.000009003 0.000123188 31 1 0.000083325 0.000065637 0.000014418 32 1 -0.000027502 0.000000748 -0.000072426 33 1 0.000463464 -0.000579116 0.000301849 34 1 -0.000461445 0.000715943 -0.000330021 ------------------------------------------------------------------- Cartesian Forces: Max 0.011991345 RMS 0.002478663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019355739 RMS 0.001477623 Search for a local minimum. Step number 132 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847135 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84018 R3 2.05860 -0.00048 0.00000 -0.00123 -0.00123 2.05737 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86921 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08516 0.00003 0.00000 0.00007 0.00007 2.08523 R7 2.92572 -0.00009 0.00000 -0.00023 -0.00023 2.92550 R8 3.63934 -0.00004 0.00000 -0.00011 -0.00011 3.63923 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06791 -0.00003 0.00000 -0.00008 -0.00008 2.06784 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57632 -0.00004 0.00000 -0.00009 -0.00009 3.57623 R13 3.58866 -0.00006 0.00000 -0.00015 -0.00015 3.58851 R14 3.58791 0.00000 0.00000 0.00001 0.00001 3.58792 R15 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R16 2.07103 -0.00002 0.00000 -0.00006 -0.00006 2.07098 R17 2.07113 0.00001 0.00000 0.00003 0.00003 2.07116 R18 2.07248 -0.00001 0.00000 -0.00002 -0.00002 2.07246 R19 2.07202 0.00000 0.00000 0.00001 0.00001 2.07204 R20 2.06946 0.00000 0.00000 0.00001 0.00001 2.06948 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65802 0.00001 0.00000 0.00002 0.00002 2.65805 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05763 0.00000 0.00000 0.00001 0.00001 2.05764 R25 2.63882 0.00001 0.00000 0.00001 0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63650 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 0.00001 0.00000 0.00003 0.00003 2.07630 R33 2.07672 0.00003 0.00000 0.00008 0.00008 2.07679 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17273 -0.00082 0.00000 -0.00212 -0.00212 2.17060 A2 2.09387 -0.00025 0.00000 -0.00064 -0.00064 2.09323 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25297 -0.00047 0.00000 -0.00122 -0.00122 2.25174 A5 2.03689 -0.00051 0.00000 -0.00131 -0.00131 2.03559 A6 1.99333 0.00098 0.00000 0.00253 0.00253 1.99585 A7 1.88730 0.00007 0.00000 0.00016 0.00016 1.88746 A8 1.90980 0.00004 0.00000 -0.00026 -0.00026 1.90954 A9 2.03695 -0.00025 0.00000 -0.00034 -0.00034 2.03661 A10 1.85246 0.00038 0.00000 -0.00001 -0.00001 1.85245 A11 1.85193 -0.00038 0.00000 -0.00007 -0.00007 1.85186 A12 1.91573 0.00020 0.00000 0.00054 0.00054 1.91628 A13 1.93283 0.00003 0.00000 0.00008 0.00008 1.93291 A14 1.95280 -0.00009 0.00000 -0.00024 -0.00024 1.95255 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87955 0.00002 0.00000 0.00006 0.00006 1.87961 A17 1.86955 0.00000 0.00000 -0.00001 -0.00001 1.86955 A18 1.88143 0.00004 0.00000 0.00010 0.00010 1.88154 A19 1.91941 0.00002 0.00000 0.00004 0.00004 1.91945 A20 1.97591 -0.00006 0.00000 -0.00016 -0.00016 1.97575 A21 1.87232 0.00001 0.00000 0.00003 0.00003 1.87235 A22 1.90877 0.00003 0.00000 0.00007 0.00007 1.90885 A23 1.92270 -0.00002 0.00000 -0.00005 -0.00005 1.92265 A24 1.86348 0.00002 0.00000 0.00006 0.00006 1.86355 A25 1.94274 -0.00001 0.00000 -0.00002 -0.00002 1.94273 A26 1.92052 -0.00004 0.00000 -0.00011 -0.00011 1.92041 A27 1.96190 0.00001 0.00000 0.00003 0.00003 1.96193 A28 1.88171 0.00003 0.00000 0.00007 0.00007 1.88178 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87384 0.00001 0.00000 0.00003 0.00003 1.87387 A31 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91061 A32 1.95855 0.00001 0.00000 0.00002 0.00002 1.95857 A33 1.96230 -0.00005 0.00000 -0.00012 -0.00012 1.96218 A34 1.87424 0.00000 0.00000 0.00000 0.00000 1.87425 A35 1.87494 0.00003 0.00000 0.00007 0.00007 1.87502 A36 1.87926 0.00001 0.00000 0.00004 0.00004 1.87929 A37 2.10196 0.00000 0.00000 -0.00001 -0.00001 2.10195 A38 2.13601 0.00000 0.00000 0.00000 0.00000 2.13601 A39 2.04522 0.00000 0.00000 0.00001 0.00001 2.04523 A40 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06810 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08710 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09770 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12194 A53 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A54 2.07105 0.00000 0.00000 0.00001 0.00001 2.07106 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88398 0.00002 0.00000 0.00005 0.00005 1.88403 A60 1.88279 0.00001 0.00000 0.00003 0.00003 1.88282 D1 3.11870 -0.00027 0.00000 0.00004 0.00004 3.11875 D2 -0.02213 0.00028 0.00000 -0.00001 -0.00001 -0.02214 D3 0.00872 -0.00027 0.00000 0.00003 0.00003 0.00874 D4 -3.13212 0.00027 0.00000 -0.00002 -0.00002 -3.13215 D5 2.14827 0.00000 0.00000 0.00000 0.00000 2.14827 D6 -2.06222 -0.00005 0.00000 -0.00012 -0.00012 -2.06234 D7 0.04210 -0.00002 0.00000 -0.00004 -0.00004 0.04205 D8 -1.02366 -0.00001 0.00000 -0.00003 -0.00003 -1.02369 D9 1.04904 -0.00006 0.00000 -0.00015 -0.00015 1.04888 D10 -3.12983 -0.00003 0.00000 -0.00008 -0.00008 -3.12991 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87649 0.00060 0.00000 0.00006 0.00006 2.87654 D13 0.68846 0.00049 0.00000 -0.00020 -0.00020 0.68826 D14 1.74459 0.00057 0.00000 0.00005 0.00005 1.74464 D15 -0.26585 0.00006 0.00000 0.00011 0.00011 -0.26574 D16 -2.45387 -0.00004 0.00000 -0.00015 -0.00015 -2.45402 D17 0.96551 0.00015 0.00000 0.00010 0.00010 0.96561 D18 3.06259 0.00014 0.00000 0.00007 0.00007 3.06266 D19 -1.11325 0.00013 0.00000 0.00004 0.00004 -1.11321 D20 -1.06712 -0.00015 0.00000 0.00004 0.00004 -1.06708 D21 1.02996 -0.00016 0.00000 0.00001 0.00001 1.02997 D22 3.13731 -0.00017 0.00000 -0.00002 -0.00002 3.13729 D23 -3.06133 0.00000 0.00000 -0.00013 -0.00013 -3.06146 D24 -0.96425 -0.00001 0.00000 -0.00016 -0.00016 -0.96441 D25 1.14310 -0.00002 0.00000 -0.00019 -0.00019 1.14291 D26 1.04298 0.00011 0.00000 -0.00008 -0.00008 1.04290 D27 -1.09794 0.00010 0.00000 -0.00009 -0.00009 -1.09803 D28 3.13404 0.00010 0.00000 -0.00010 -0.00010 3.13394 D29 -3.13660 -0.00025 0.00000 -0.00014 -0.00014 -3.13675 D30 1.00566 -0.00026 0.00000 -0.00016 -0.00016 1.00551 D31 -1.04554 -0.00026 0.00000 -0.00016 -0.00016 -1.04570 D32 -1.14206 0.00009 0.00000 0.00007 0.00007 -1.14200 D33 3.00020 0.00008 0.00000 0.00006 0.00006 3.00026 D34 0.94900 0.00008 0.00000 0.00005 0.00005 0.94905 D35 -3.08687 -0.00005 0.00000 -0.00013 -0.00013 -3.08700 D36 -1.00190 -0.00005 0.00000 -0.00012 -0.00012 -1.00202 D37 1.08557 -0.00005 0.00000 -0.00013 -0.00013 1.08544 D38 -0.90684 -0.00010 0.00000 -0.00026 -0.00026 -0.90710 D39 1.17813 -0.00010 0.00000 -0.00025 -0.00025 1.17788 D40 -3.01759 -0.00010 0.00000 -0.00026 -0.00026 -3.01785 D41 1.13615 -0.00006 0.00000 -0.00017 -0.00017 1.13599 D42 -3.06206 -0.00006 0.00000 -0.00016 -0.00016 -3.06222 D43 -0.97459 -0.00006 0.00000 -0.00017 -0.00017 -0.97476 D44 -2.91247 0.00003 0.00000 0.00007 0.00007 -2.91240 D45 -0.83332 0.00003 0.00000 0.00009 0.00009 -0.83323 D46 1.28830 0.00002 0.00000 0.00006 0.00006 1.28836 D47 1.22390 0.00003 0.00000 0.00008 0.00008 1.22398 D48 -2.98013 0.00004 0.00000 0.00010 0.00010 -2.98004 D49 -0.85851 0.00003 0.00000 0.00007 0.00007 -0.85844 D50 -0.85611 0.00002 0.00000 0.00006 0.00006 -0.85605 D51 1.22304 0.00003 0.00000 0.00008 0.00008 1.22312 D52 -2.93852 0.00002 0.00000 0.00005 0.00005 -2.93847 D53 1.23675 -0.00008 0.00000 -0.00021 -0.00021 1.23655 D54 -1.90318 -0.00009 0.00000 -0.00023 -0.00023 -1.90341 D55 -2.95747 -0.00006 0.00000 -0.00017 -0.00017 -2.95764 D56 0.18578 -0.00007 0.00000 -0.00019 -0.00019 0.18559 D57 -0.88652 -0.00003 0.00000 -0.00007 -0.00007 -0.88659 D58 2.25673 -0.00003 0.00000 -0.00009 -0.00009 2.25664 D59 -3.13706 -0.00001 0.00000 -0.00002 -0.00002 -3.13708 D60 0.00742 -0.00001 0.00000 -0.00002 -0.00002 0.00739 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13920 0.00001 0.00000 0.00002 0.00002 3.13922 D64 -0.00617 0.00001 0.00000 0.00003 0.00003 -0.00614 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13703 0.00000 0.00000 0.00001 0.00001 3.13704 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D71 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D75 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D76 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13950 0.00000 0.00000 -0.00001 -0.00001 -3.13951 D81 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D82 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 Item Value Threshold Converged? Maximum Force 0.019356 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029032 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.315997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353433 0.681366 0.324662 2 6 0 0.443264 -0.178519 0.949909 3 6 0 1.520658 0.094962 1.984185 4 1 0 2.427283 0.434182 1.454490 5 6 0 1.904343 -1.228558 2.689675 6 1 0 2.207151 -1.986961 1.955727 7 1 0 2.735011 -1.091951 3.388757 8 1 0 1.057761 -1.642698 3.251428 9 14 0 1.133396 1.446859 3.299900 10 6 0 -0.409453 0.966991 4.285161 11 1 0 -0.682197 1.748545 5.003994 12 1 0 -1.258442 0.823967 3.607085 13 1 0 -0.275331 0.033089 4.842903 14 6 0 0.889069 3.173716 2.548689 15 1 0 0.907032 3.925493 3.346973 16 1 0 1.682224 3.432343 1.837161 17 1 0 -0.069422 3.270973 2.027993 18 6 0 2.637597 1.558778 4.453026 19 6 0 3.848868 2.112332 3.994060 20 6 0 4.971282 2.202095 4.818066 21 6 0 4.909348 1.739539 6.134186 22 6 0 3.721112 1.189282 6.615663 23 6 0 2.603257 1.101193 5.782649 24 1 0 1.687990 0.670125 6.181711 25 1 0 3.663295 0.829044 7.639967 26 1 0 5.781229 1.809284 6.779720 27 1 0 5.892713 2.634272 4.435304 28 1 0 3.922417 2.485156 2.973669 29 6 0 -1.373124 0.295252 -0.709758 30 1 0 -2.379988 0.631051 -0.425720 31 1 0 -1.153045 0.757850 -1.682050 32 1 0 -1.407414 -0.790302 -0.853844 33 1 0 -0.270393 1.747239 0.530371 34 1 0 0.319814 -1.235359 0.695701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571011 1.518320 0.000000 4 H 3.011642 2.136899 1.103456 0.000000 5 C 3.786640 2.502823 1.548107 2.136317 0.000000 6 H 4.041897 2.719087 2.192370 2.482263 1.097974 7 H 4.698065 3.469070 2.203688 2.482975 1.094252 8 H 3.994834 2.796143 2.199918 3.068877 1.097169 9 Si 3.413016 2.939489 1.925799 2.470870 2.850366 10 C 3.971181 3.628117 3.127340 4.042729 3.566464 11 H 4.810729 4.627726 4.087317 4.898510 4.572680 12 H 3.407885 3.310796 3.299796 4.286043 3.880427 13 H 4.565180 3.964412 3.376637 4.352740 3.313476 14 C 3.563975 3.740631 3.193164 3.326923 4.520030 15 H 4.609501 4.775345 4.111776 4.252283 5.290644 16 H 3.741581 3.919256 3.344523 3.112961 4.743429 17 H 3.112566 3.650221 3.552087 3.822280 4.957757 18 C 5.172959 4.483875 3.079852 3.209388 3.378803 19 C 5.759468 5.110088 3.678307 3.359540 4.079723 20 C 7.131331 6.413495 4.937378 4.572865 5.070064 21 C 7.909941 7.106447 5.604495 5.455654 5.450166 22 C 7.512429 6.686998 5.243103 5.374187 4.955803 23 C 6.221567 5.445972 4.075887 4.382788 3.934807 24 H 6.202625 5.444383 4.240052 4.790496 3.980719 25 H 8.346831 7.492707 6.092425 6.320108 5.642076 26 H 8.976305 8.150579 6.639919 6.441890 6.402125 27 H 7.728231 7.053812 5.618803 5.072954 5.820289 28 H 5.343575 4.826519 3.529951 2.958011 4.236148 29 C 1.502957 2.505637 3.958714 4.375656 4.961848 30 H 2.161604 3.243225 4.616283 5.165636 5.614207 31 H 2.161509 3.217483 4.585781 4.770890 5.692576 32 H 2.159990 2.655712 4.172733 4.640330 4.869941 33 H 1.088713 2.096154 2.837508 3.139358 4.271701 34 H 2.065130 1.093970 2.207253 2.793662 2.546902 6 7 8 9 10 6 H 0.000000 7 H 1.770100 0.000000 8 H 1.765914 1.770692 0.000000 9 Si 3.840686 3.003102 3.090863 0.000000 10 C 4.582436 3.863993 3.167302 1.892458 0.000000 11 H 5.620878 4.728078 4.195173 2.508252 1.096329 12 H 4.758008 4.434645 3.402312 2.490632 1.095913 13 H 4.310349 3.527382 2.667994 2.522720 1.096010 14 C 5.359247 4.723254 4.870333 1.898960 3.093724 15 H 6.211521 5.340225 5.571051 2.489395 3.371359 16 H 5.445959 4.897453 5.305295 2.526453 4.055340 17 H 5.730086 5.362055 5.187630 2.528223 3.243265 18 C 4.358217 2.858063 3.766852 1.898644 3.108522 19 C 4.863562 3.445939 4.737302 2.880712 4.419259 20 C 5.777681 4.230198 5.705475 4.195782 5.546331 21 C 6.216767 4.503605 5.880863 4.730397 5.683782 22 C 5.839144 4.073002 5.141170 4.213895 4.747865 23 C 4.933450 3.249301 4.040368 2.905860 3.367032 24 H 5.018823 3.464356 3.785882 3.035742 2.843290 25 H 6.508518 4.756545 5.670766 5.061449 5.278354 26 H 7.103268 5.403262 6.831996 5.817461 6.727320 27 H 6.409950 4.995105 6.562834 5.034898 6.520711 28 H 4.896752 3.791824 5.032155 2.993849 4.773881 29 C 5.013151 5.966484 5.035459 4.866847 5.131191 30 H 5.793715 6.609250 5.523538 5.185523 5.117448 31 H 5.662008 6.652205 5.915192 5.524705 6.016999 32 H 4.731888 5.937199 4.863839 5.358562 5.522081 33 H 4.702565 5.026312 4.545307 3.119477 3.837522 34 H 2.390526 3.620261 2.691139 3.825971 4.273921 11 12 13 14 15 11 H 0.000000 12 H 1.771513 0.000000 13 H 1.770390 1.766137 0.000000 14 C 3.244767 3.354598 4.059899 0.000000 15 H 3.163932 3.791623 4.334351 1.096699 0.000000 16 H 4.295870 4.310891 4.941806 1.096474 1.767386 17 H 3.398509 3.145655 4.295348 1.095120 1.766795 18 C 3.370551 4.053972 3.311327 3.048257 3.133616 19 C 4.656486 5.281501 4.696042 3.460642 3.515775 20 C 5.674690 6.494242 5.677338 4.770596 4.653209 21 C 5.704629 6.728012 5.608947 5.574522 5.344670 22 C 4.722222 5.829319 4.522281 5.338420 5.107860 23 C 3.437961 4.441020 3.210957 4.206221 4.097118 24 H 2.857935 3.915843 2.460255 4.483870 4.386691 25 H 5.164991 6.362991 4.895905 6.254192 5.967812 26 H 6.703191 7.784178 6.602125 6.610335 6.326128 27 H 6.658630 7.423084 6.706494 5.374641 5.263909 28 H 5.085990 5.477415 5.208432 3.139414 3.362511 29 C 5.936026 4.350613 5.666209 4.901076 5.902104 30 H 5.797680 4.190299 5.704869 5.098920 5.990915 31 H 6.775423 5.290599 6.623494 5.282593 6.290385 32 H 6.425415 4.746361 5.866218 5.706531 6.726235 33 H 4.492537 3.360780 4.640718 2.729981 3.750249 34 H 5.335644 3.899727 4.377492 4.816384 5.831677 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.356447 4.017505 0.000000 19 C 3.330014 4.534409 1.408633 0.000000 20 C 4.606214 5.859668 2.448101 1.395299 0.000000 21 C 5.634212 6.632817 2.831930 2.417382 1.396412 22 C 5.658840 6.304626 2.446943 2.782292 2.412483 23 C 4.674339 5.093977 1.406578 2.402707 2.783873 24 H 5.148301 5.206369 2.163287 3.396347 3.871236 25 H 6.661409 7.168713 3.426537 3.869613 3.399886 26 H 6.623070 7.677601 3.919015 3.403786 2.158333 27 H 5.011535 6.461237 3.428232 2.155092 1.087344 28 H 2.684638 4.176912 2.167357 1.088855 2.140571 29 C 5.065895 4.248510 6.658583 7.259262 8.628116 30 H 5.428576 4.281193 7.059675 7.779929 9.165514 31 H 5.251334 4.610254 7.256005 7.685829 9.046808 32 H 5.883715 5.156468 7.074119 7.717250 9.045041 33 H 2.891365 2.145933 4.886629 5.394325 6.787222 34 H 4.994650 4.715245 5.224635 5.877110 7.102545 21 22 23 24 25 21 C 0.000000 22 C 1.395173 0.000000 23 C 2.418495 1.396879 0.000000 24 H 3.394563 2.142761 1.087559 0.000000 25 H 2.156160 1.087342 2.155776 2.460405 0.000000 26 H 1.087085 2.157637 3.405150 4.290676 2.487276 27 H 2.157256 3.399678 3.871200 4.958579 4.301048 28 H 3.393943 3.870909 3.397927 4.310283 4.958245 29 C 9.401861 8.967292 7.655880 7.550053 9.765672 30 H 9.868918 9.333602 7.974812 7.759389 10.080465 31 H 9.940315 9.633046 8.363577 8.361694 10.492959 32 H 9.753673 9.274377 7.981621 7.823900 10.023930 33 H 7.631023 7.298918 6.021766 6.077259 8.177000 34 H 7.713038 7.245251 6.045711 5.966497 7.978937 26 27 28 29 30 26 H 0.000000 27 H 2.487834 0.000000 28 H 4.289291 2.457779 0.000000 29 C 10.467538 9.205165 6.812200 0.000000 30 H 10.950437 9.802042 7.396882 1.098733 0.000000 31 H 10.990506 9.517651 7.100677 1.098992 1.760634 32 H 10.803043 9.643373 7.333865 1.095611 1.774664 33 H 8.699445 7.349775 4.908552 2.205040 2.571066 34 H 8.724230 7.746991 5.657748 2.680322 3.468429 31 32 33 34 31 H 0.000000 32 H 1.774092 0.000000 33 H 2.579297 3.106120 0.000000 34 H 3.434516 2.362728 3.044924 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2649741 0.3029456 0.2989470 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6459890763 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000296 -0.000738 Rot= 1.000000 0.000062 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937190800 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004999418 0.006697017 -0.005793189 2 6 0.004322860 -0.006541190 0.006444069 3 6 0.001565148 -0.001749174 -0.000351843 4 1 -0.000473807 0.001356242 0.000085600 5 6 0.000117878 0.000054973 0.000060396 6 1 -0.000017117 0.000008913 -0.000000398 7 1 0.000017825 -0.000032515 0.000012679 8 1 -0.000001163 -0.000002750 0.000014331 9 14 0.000056221 -0.000045709 0.000026768 10 6 -0.000018156 -0.000023071 -0.000039987 11 1 0.000056001 -0.000056727 0.000075681 12 1 -0.000048610 0.000103699 0.000017568 13 1 -0.000034758 -0.000059954 -0.000097391 14 6 -0.000024971 0.000005972 -0.000006891 15 1 0.000043876 0.000011138 -0.000004220 16 1 -0.000030734 -0.000021756 -0.000033175 17 1 -0.000019368 0.000034567 0.000044610 18 6 -0.000030719 0.000016241 0.000040783 19 6 0.000015795 -0.000060361 -0.000015575 20 6 -0.000005195 0.000004258 0.000004972 21 6 -0.000005019 -0.000000958 0.000001045 22 6 -0.000000624 0.000003118 -0.000001239 23 6 -0.000027128 0.000090152 0.000025800 24 1 0.000002164 -0.000012271 -0.000003630 25 1 -0.000000620 -0.000002999 0.000000352 26 1 -0.000002131 0.000001464 0.000002380 27 1 -0.000001768 0.000002668 0.000002817 28 1 -0.000000384 -0.000001806 0.000001570 29 6 -0.000486445 0.000328676 -0.000412306 30 1 -0.000020529 -0.000045186 -0.000052348 31 1 -0.000070790 0.000000804 0.000001751 32 1 0.000051283 0.000004170 0.000006578 33 1 -0.000228138 0.000343599 -0.000215147 34 1 0.000298540 -0.000411246 0.000157591 ------------------------------------------------------------------- Cartesian Forces: Max 0.006697017 RMS 0.001452630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011235131 RMS 0.000864646 Search for a local minimum. Step number 133 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845674 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01124 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05737 0.00028 0.00000 0.00124 0.00124 2.05861 R4 2.86921 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08523 -0.00002 0.00000 -0.00007 -0.00007 2.08516 R7 2.92550 0.00005 0.00000 0.00022 0.00022 2.92572 R8 3.63923 0.00002 0.00000 0.00011 0.00011 3.63934 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07482 R10 2.06784 0.00002 0.00000 0.00008 0.00008 2.06791 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57623 0.00002 0.00000 0.00009 0.00009 3.57631 R13 3.58851 0.00003 0.00000 0.00015 0.00015 3.58867 R14 3.58792 0.00000 0.00000 -0.00001 -0.00001 3.58790 R15 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07175 R16 2.07098 0.00001 0.00000 0.00005 0.00005 2.07103 R17 2.07116 -0.00001 0.00000 -0.00002 -0.00002 2.07113 R18 2.07246 0.00000 0.00000 0.00002 0.00002 2.07248 R19 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07202 R20 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65805 -0.00001 0.00000 -0.00003 -0.00003 2.65802 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05764 0.00000 0.00000 0.00000 0.00000 2.05763 R25 2.63884 0.00000 0.00000 -0.00001 -0.00001 2.63882 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63650 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07627 R33 2.07679 -0.00002 0.00000 -0.00008 -0.00008 2.07672 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17060 0.00048 0.00000 0.00213 0.00213 2.17273 A2 2.09323 0.00014 0.00000 0.00064 0.00064 2.09387 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25174 0.00027 0.00000 0.00121 0.00121 2.25296 A5 2.03559 0.00029 0.00000 0.00131 0.00131 2.03690 A6 1.99585 -0.00057 0.00000 -0.00252 -0.00252 1.99333 A7 1.88746 -0.00003 0.00000 -0.00017 -0.00017 1.88728 A8 1.90954 0.00020 0.00000 0.00027 0.00027 1.90981 A9 2.03661 -0.00005 0.00000 0.00031 0.00031 2.03692 A10 1.85245 0.00039 0.00000 0.00003 0.00003 1.85247 A11 1.85186 -0.00034 0.00000 0.00005 0.00005 1.85191 A12 1.91628 -0.00013 0.00000 -0.00051 -0.00051 1.91576 A13 1.93291 -0.00002 0.00000 -0.00008 -0.00008 1.93283 A14 1.95255 0.00005 0.00000 0.00024 0.00024 1.95279 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87961 -0.00001 0.00000 -0.00006 -0.00006 1.87956 A17 1.86955 0.00000 0.00000 0.00000 0.00000 1.86955 A18 1.88154 -0.00002 0.00000 -0.00010 -0.00010 1.88143 A19 1.91945 0.00000 0.00000 -0.00002 -0.00002 1.91943 A20 1.97575 0.00003 0.00000 0.00012 0.00012 1.97587 A21 1.87235 -0.00001 0.00000 -0.00002 -0.00002 1.87233 A22 1.90885 -0.00001 0.00000 -0.00004 -0.00004 1.90880 A23 1.92265 0.00001 0.00000 0.00003 0.00003 1.92268 A24 1.86355 -0.00001 0.00000 -0.00006 -0.00006 1.86349 A25 1.94273 0.00001 0.00000 0.00003 0.00003 1.94276 A26 1.92041 0.00003 0.00000 0.00012 0.00012 1.92053 A27 1.96193 -0.00001 0.00000 -0.00006 -0.00006 1.96187 A28 1.88178 -0.00002 0.00000 -0.00007 -0.00007 1.88171 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87387 -0.00001 0.00000 -0.00003 -0.00003 1.87384 A31 1.91061 0.00001 0.00000 0.00003 0.00003 1.91063 A32 1.95857 -0.00001 0.00000 -0.00005 -0.00005 1.95853 A33 1.96218 0.00003 0.00000 0.00013 0.00013 1.96230 A34 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87424 A35 1.87502 -0.00002 0.00000 -0.00007 -0.00007 1.87495 A36 1.87929 -0.00001 0.00000 -0.00004 -0.00004 1.87926 A37 2.10195 0.00000 0.00000 0.00002 0.00002 2.10196 A38 2.13601 0.00000 0.00000 -0.00001 -0.00001 2.13599 A39 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 A40 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09770 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 0.00001 0.00001 2.12195 A53 2.09018 0.00000 0.00000 -0.00001 -0.00001 2.09018 A54 2.07106 0.00000 0.00000 0.00000 0.00000 2.07105 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88403 -0.00001 0.00000 -0.00005 -0.00005 1.88398 A60 1.88282 -0.00001 0.00000 -0.00002 -0.00002 1.88279 D1 3.11875 -0.00030 0.00000 -0.00006 -0.00006 3.11869 D2 -0.02214 0.00029 0.00000 0.00005 0.00005 -0.02209 D3 0.00874 -0.00030 0.00000 -0.00008 -0.00008 0.00867 D4 -3.13215 0.00029 0.00000 0.00004 0.00004 -3.13211 D5 2.14827 -0.00005 0.00000 -0.00021 -0.00021 2.14806 D6 -2.06234 -0.00002 0.00000 -0.00009 -0.00009 -2.06243 D7 0.04205 -0.00004 0.00000 -0.00016 -0.00016 0.04189 D8 -1.02369 -0.00003 0.00000 -0.00015 -0.00015 -1.02384 D9 1.04888 0.00000 0.00000 -0.00002 -0.00002 1.04886 D10 -3.12991 -0.00002 0.00000 -0.00009 -0.00009 -3.13001 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87654 0.00055 0.00000 -0.00008 -0.00008 2.87646 D13 0.68826 0.00060 0.00000 0.00014 0.00014 0.68840 D14 1.74464 0.00052 0.00000 -0.00011 -0.00011 1.74453 D15 -0.26574 -0.00003 0.00000 -0.00019 -0.00019 -0.26593 D16 -2.45402 0.00002 0.00000 0.00003 0.00003 -2.45399 D17 0.96561 0.00008 0.00000 -0.00016 -0.00016 0.96545 D18 3.06266 0.00009 0.00000 -0.00012 -0.00012 3.06253 D19 -1.11321 0.00009 0.00000 -0.00010 -0.00010 -1.11331 D20 -1.06708 -0.00019 0.00000 -0.00010 -0.00010 -1.06718 D21 1.02997 -0.00018 0.00000 -0.00007 -0.00007 1.02990 D22 3.13729 -0.00018 0.00000 -0.00004 -0.00004 3.13724 D23 -3.06146 0.00007 0.00000 0.00007 0.00007 -3.06139 D24 -0.96441 0.00007 0.00000 0.00010 0.00010 -0.96431 D25 1.14291 0.00008 0.00000 0.00012 0.00012 1.14303 D26 1.04290 0.00011 0.00000 -0.00012 -0.00012 1.04278 D27 -1.09803 0.00011 0.00000 -0.00013 -0.00013 -1.09816 D28 3.13394 0.00011 0.00000 -0.00011 -0.00011 3.13383 D29 -3.13675 -0.00022 0.00000 -0.00011 -0.00011 -3.13686 D30 1.00551 -0.00022 0.00000 -0.00012 -0.00012 1.00539 D31 -1.04570 -0.00022 0.00000 -0.00010 -0.00010 -1.04580 D32 -1.14200 -0.00001 0.00000 -0.00029 -0.00029 -1.14229 D33 3.00026 -0.00001 0.00000 -0.00030 -0.00030 2.99996 D34 0.94905 -0.00001 0.00000 -0.00028 -0.00028 0.94877 D35 -3.08700 -0.00008 0.00000 -0.00037 -0.00037 -3.08737 D36 -1.00202 -0.00008 0.00000 -0.00037 -0.00037 -1.00239 D37 1.08544 -0.00008 0.00000 -0.00036 -0.00036 1.08508 D38 -0.90710 -0.00006 0.00000 -0.00027 -0.00027 -0.90737 D39 1.17788 -0.00006 0.00000 -0.00026 -0.00026 1.17762 D40 -3.01785 -0.00006 0.00000 -0.00026 -0.00026 -3.01810 D41 1.13599 -0.00008 0.00000 -0.00035 -0.00035 1.13564 D42 -3.06222 -0.00008 0.00000 -0.00035 -0.00035 -3.06256 D43 -0.97476 -0.00008 0.00000 -0.00034 -0.00034 -0.97510 D44 -2.91240 0.00004 0.00000 0.00017 0.00017 -2.91223 D45 -0.83323 0.00003 0.00000 0.00015 0.00015 -0.83309 D46 1.28836 0.00003 0.00000 0.00015 0.00015 1.28852 D47 1.22398 0.00003 0.00000 0.00014 0.00014 1.22412 D48 -2.98004 0.00003 0.00000 0.00012 0.00012 -2.97992 D49 -0.85844 0.00003 0.00000 0.00013 0.00013 -0.85831 D50 -0.85605 0.00004 0.00000 0.00017 0.00017 -0.85588 D51 1.22312 0.00003 0.00000 0.00015 0.00015 1.22326 D52 -2.93847 0.00003 0.00000 0.00015 0.00015 -2.93832 D53 1.23655 -0.00005 0.00000 -0.00020 -0.00020 1.23634 D54 -1.90341 -0.00005 0.00000 -0.00024 -0.00024 -1.90365 D55 -2.95764 -0.00005 0.00000 -0.00023 -0.00023 -2.95787 D56 0.18559 -0.00006 0.00000 -0.00027 -0.00027 0.18533 D57 -0.88659 -0.00007 0.00000 -0.00030 -0.00030 -0.88689 D58 2.25664 -0.00008 0.00000 -0.00034 -0.00034 2.25630 D59 -3.13708 -0.00001 0.00000 -0.00004 -0.00004 -3.13712 D60 0.00739 -0.00001 0.00000 -0.00004 -0.00004 0.00736 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13922 0.00001 0.00000 0.00004 0.00004 3.13926 D64 -0.00614 0.00001 0.00000 0.00005 0.00005 -0.00609 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13704 0.00000 0.00000 0.00001 0.00001 3.13705 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14130 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D71 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13936 0.00000 0.00000 0.00000 0.00000 3.13937 D74 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D76 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13881 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00119 0.00000 0.00000 0.00000 0.00000 0.00118 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13951 0.00000 0.00000 -0.00001 -0.00001 -3.13952 D81 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D82 0.00125 0.00000 0.00000 -0.00001 -0.00001 0.00124 Item Value Threshold Converged? Maximum Force 0.011235 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029055 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-3.723227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366345 0.689245 0.312122 2 6 0 0.447257 -0.184990 0.952302 3 6 0 1.524907 0.091050 1.987865 4 1 0 2.431443 0.430252 1.458083 5 6 0 1.909475 -1.231069 2.695749 6 1 0 2.213224 -1.990341 1.963132 7 1 0 2.739730 -1.092832 3.395063 8 1 0 1.062968 -1.645047 3.257794 9 14 0 1.136215 1.444207 3.301946 10 6 0 -0.406784 0.964412 4.287097 11 1 0 -0.680149 1.746396 5.005220 12 1 0 -1.255578 0.820421 3.608935 13 1 0 -0.272362 0.031029 4.845610 14 6 0 0.891077 3.170230 2.548882 15 1 0 0.908397 3.922857 3.346392 16 1 0 1.684296 3.428550 1.837323 17 1 0 -0.067295 3.266532 2.027800 18 6 0 2.639878 1.558352 4.455545 19 6 0 3.851058 2.111926 3.996401 20 6 0 4.973057 2.203333 4.820786 21 6 0 4.910777 1.742455 6.137472 22 6 0 3.722618 1.192219 6.619128 23 6 0 2.605186 1.102480 5.785733 24 1 0 1.689964 0.671453 6.184943 25 1 0 3.664529 0.833276 7.643871 26 1 0 5.782334 1.813483 6.783303 27 1 0 5.894438 2.635482 4.437872 28 1 0 3.924869 2.483462 2.975561 29 6 0 -1.386405 0.301856 -0.723507 30 1 0 -2.393671 0.637269 -0.440504 31 1 0 -1.166307 0.763709 -1.696103 32 1 0 -1.419970 -0.783829 -0.866663 33 1 0 -0.285768 1.756464 0.515277 34 1 0 0.326809 -1.243665 0.700985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596687 1.519841 0.000000 4 H 3.034456 2.138067 1.103420 0.000000 5 C 3.814268 2.504390 1.548223 2.136412 0.000000 6 H 4.069421 2.720240 2.192392 2.482331 1.097945 7 H 4.725255 3.470835 2.203992 2.483288 1.094292 8 H 4.021050 2.797528 2.200032 3.068966 1.097199 9 Si 3.430263 2.941050 1.925857 2.470941 2.850002 10 C 3.984694 3.629239 3.127405 4.042794 3.566172 11 H 4.820914 4.628978 4.087404 4.898614 4.572210 12 H 3.417151 3.311828 3.300143 4.286318 3.880732 13 H 4.581986 3.965144 3.376461 4.352618 3.312886 14 C 3.569243 3.742131 3.193404 3.327168 4.519971 15 H 4.613893 4.776894 4.111985 4.252489 5.290411 16 H 3.746353 3.920612 3.344693 3.113172 4.743380 17 H 3.110529 3.651638 3.552518 3.822663 4.958043 18 C 5.192368 4.485481 3.079867 3.209491 3.378053 19 C 5.777925 5.111577 3.678197 3.359522 4.078855 20 C 7.150506 6.414992 4.937299 4.572897 5.069165 21 C 7.930446 7.108026 5.604506 5.455791 5.449323 22 C 7.533321 6.688618 5.243196 5.374394 4.955070 23 C 6.241889 5.447595 4.076003 4.382994 3.934142 24 H 6.222439 5.445948 4.240233 4.790739 3.980233 25 H 8.367988 7.494318 6.092560 6.320356 5.641422 26 H 8.997019 8.152148 6.639931 6.442031 6.401284 27 H 7.746422 7.055213 5.618672 5.072920 5.819376 28 H 5.359817 4.827835 3.529730 2.957825 4.235310 29 C 1.504367 2.531338 3.983932 4.399066 4.990390 30 H 2.163146 3.269081 4.642260 5.189337 5.643034 31 H 2.162973 3.243095 4.611585 4.796237 5.720834 32 H 2.160927 2.674655 4.193571 4.659594 4.896530 33 H 1.089367 2.120744 2.867169 3.167168 4.301035 34 H 2.089933 1.094742 2.207478 2.793686 2.546384 6 7 8 9 10 6 H 0.000000 7 H 1.770073 0.000000 8 H 1.765918 1.770682 0.000000 9 Si 3.840376 3.002749 3.090437 0.000000 10 C 4.582120 3.863746 3.166846 1.892504 0.000000 11 H 5.620419 4.727515 4.194501 2.508314 1.096324 12 H 4.758323 4.434949 3.402571 2.490788 1.095942 13 H 4.309612 3.527018 2.667114 2.522709 1.095997 14 C 5.359353 4.723054 4.870215 1.899040 3.093779 15 H 6.211432 5.339783 5.570753 2.489494 3.371501 16 H 5.446097 4.897285 5.305202 2.526486 4.055365 17 H 5.730590 5.362169 5.187869 2.528389 3.243367 18 C 4.357451 2.857162 3.766034 1.898637 3.108583 19 C 4.862641 3.444870 4.736436 2.880709 4.419333 20 C 5.776657 4.229083 5.704539 4.195772 5.546390 21 C 6.215760 4.502566 5.879910 4.730378 5.683809 22 C 5.838258 4.072115 5.140270 4.213867 4.747865 23 C 4.932692 3.248508 4.039532 2.905831 3.367036 24 H 5.018230 3.463834 3.785168 3.035697 2.843236 25 H 6.507679 4.755787 5.669909 5.061414 5.278324 26 H 7.102230 5.402247 6.831036 5.817442 6.727343 27 H 6.408893 4.993992 6.561906 5.034893 6.520782 28 H 4.895881 3.790834 5.031373 2.993855 4.773977 29 C 5.042769 5.994395 5.063657 4.885985 5.148281 30 H 5.822824 6.637517 5.552903 5.207416 5.138576 31 H 5.691750 6.680108 5.942463 5.544834 6.034554 32 H 4.760620 5.963296 4.890585 5.373595 5.535715 33 H 4.730728 5.056213 4.572828 3.144052 3.855985 34 H 2.389372 3.619806 2.690782 3.826851 4.274806 11 12 13 14 15 11 H 0.000000 12 H 1.771485 0.000000 13 H 1.770381 1.766131 0.000000 14 C 3.244942 3.354615 4.059942 0.000000 15 H 3.164200 3.791678 4.334532 1.096708 0.000000 16 H 4.296023 4.310894 4.941806 1.096468 1.767385 17 H 3.398739 3.145705 4.295414 1.095115 1.766754 18 C 3.370472 4.054117 3.311496 3.048249 3.133549 19 C 4.656518 5.281651 4.696156 3.460752 3.515854 20 C 5.674641 6.494376 5.677494 4.770639 4.653178 21 C 5.704425 6.728118 5.609172 5.574451 5.344466 22 C 4.721882 5.829402 4.522565 5.338263 5.107545 23 C 3.437624 4.441115 3.211249 4.206062 4.096828 24 H 2.857391 3.915894 2.460625 4.483642 4.386324 25 H 5.164542 6.363043 4.896220 6.253982 5.967419 26 H 6.702967 7.784278 6.602359 6.610256 6.325905 27 H 6.658644 7.423227 6.706627 5.374743 5.263959 28 H 5.086154 5.477581 5.208479 3.139681 3.362807 29 C 5.950110 4.365328 5.685904 4.911520 5.911162 30 H 5.815688 4.210316 5.728044 5.112914 6.003276 31 H 6.790416 5.306093 6.643039 5.295666 6.301696 32 H 6.436488 4.757271 5.883117 5.713272 6.732311 33 H 4.507241 3.374526 4.661447 2.742125 3.759588 34 H 5.336747 3.901355 4.377416 4.818256 5.833469 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356466 4.017538 0.000000 19 C 3.330161 4.534533 1.408621 0.000000 20 C 4.606317 5.859719 2.448086 1.395295 0.000000 21 C 5.634215 6.632753 2.831917 2.417374 1.396406 22 C 5.658762 6.304482 2.446930 2.782275 2.412464 23 C 4.674247 5.093852 1.406564 2.402683 2.783849 24 H 5.148147 5.206172 2.163271 3.396322 3.871212 25 H 6.661288 7.168506 3.426523 3.869596 3.399869 26 H 6.623072 7.677520 3.919002 3.403780 2.158329 27 H 5.011697 6.461341 3.428218 2.155089 1.087344 28 H 2.684947 4.177178 2.167345 1.088853 2.140567 29 C 5.075753 4.254297 6.679245 7.279072 8.648558 30 H 5.441467 4.291571 7.082112 7.801114 9.187079 31 H 5.264259 4.619460 7.277450 7.706896 9.068305 32 H 5.890004 5.158786 7.091832 7.734243 9.063168 33 H 2.902556 2.148433 4.911656 5.418293 6.811192 34 H 4.996362 4.717799 5.224778 5.877081 7.102265 21 22 23 24 25 21 C 0.000000 22 C 1.395161 0.000000 23 C 2.418478 1.396873 0.000000 24 H 3.394545 2.142754 1.087559 0.000000 25 H 2.156149 1.087342 2.155772 2.460399 0.000000 26 H 1.087086 2.157627 3.405134 4.290660 2.487264 27 H 2.157249 3.399659 3.871175 4.958555 4.301031 28 H 3.393934 3.870891 3.397902 4.310256 4.958226 29 C 9.423527 8.989391 7.677500 7.571481 9.788123 30 H 9.891722 9.357102 7.998189 7.782917 10.104322 31 H 9.962620 9.655479 8.385511 8.383179 10.515556 32 H 9.773350 9.294517 8.000901 7.843130 10.044717 33 H 7.655935 7.324105 6.046736 6.101301 8.202070 34 H 7.712655 7.244961 6.045664 5.966545 7.978578 26 27 28 29 30 26 H 0.000000 27 H 2.487829 0.000000 28 H 4.289283 2.457777 0.000000 29 C 10.489425 9.224766 6.830237 0.000000 30 H 10.973328 9.822635 7.416325 1.098717 0.000000 31 H 11.012991 9.538517 7.120539 1.098951 1.760380 32 H 10.823178 9.660763 7.348821 1.095597 1.774606 33 H 8.724291 7.372542 4.930617 2.204965 2.570870 34 H 8.723731 7.746650 5.657844 2.711626 3.498846 31 32 33 34 31 H 0.000000 32 H 1.774032 0.000000 33 H 2.578976 3.106326 0.000000 34 H 3.464820 2.391696 3.067655 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642539 0.3019883 0.2979931 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5565808602 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000266 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936965731 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011301075 -0.011119112 0.007125045 2 6 -0.011990397 0.011404074 -0.006461123 3 6 0.000513000 -0.001320309 -0.001237007 4 1 -0.000460657 0.001419828 0.000060445 5 6 -0.000109424 -0.000062620 -0.000107277 6 1 0.000002749 -0.000022143 -0.000010655 7 1 -0.000002574 0.000052566 -0.000052937 8 1 0.000021623 0.000021678 -0.000002342 9 14 -0.000160896 0.000097850 -0.000030886 10 6 -0.000028306 -0.000037257 -0.000058142 11 1 0.000076046 -0.000050455 0.000085199 12 1 0.000011659 0.000100788 -0.000001927 13 1 -0.000037371 -0.000067724 -0.000077992 14 6 -0.000001343 -0.000039564 -0.000040885 15 1 0.000048502 -0.000007477 -0.000001510 16 1 -0.000024367 -0.000015515 -0.000035089 17 1 -0.000027092 -0.000022516 0.000033301 18 6 -0.000025850 0.000001297 0.000027094 19 6 0.000025490 -0.000061183 -0.000024140 20 6 0.000000212 0.000008748 0.000000303 21 6 0.000003796 0.000001726 0.000002691 22 6 -0.000004289 0.000001191 0.000007276 23 6 -0.000036710 0.000079577 0.000038313 24 1 0.000002154 -0.000011674 -0.000004434 25 1 -0.000001225 -0.000002731 0.000000127 26 1 -0.000002024 0.000001510 0.000001836 27 1 -0.000002313 0.000003020 0.000002665 28 1 -0.000000508 0.000000418 -0.000000710 29 6 0.000826084 -0.000566007 0.000724622 30 1 0.000026289 0.000009366 0.000122942 31 1 0.000083584 0.000065293 0.000014341 32 1 -0.000027842 0.000000716 -0.000072076 33 1 0.000463241 -0.000579161 0.000302074 34 1 -0.000462316 0.000715803 -0.000329144 ------------------------------------------------------------------- Cartesian Forces: Max 0.011990397 RMS 0.002478594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019356164 RMS 0.001477634 Search for a local minimum. Step number 134 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847138 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84018 R3 2.05861 -0.00048 0.00000 -0.00123 -0.00123 2.05737 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86921 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08516 0.00003 0.00000 0.00007 0.00007 2.08523 R7 2.92572 -0.00009 0.00000 -0.00023 -0.00023 2.92549 R8 3.63934 -0.00004 0.00000 -0.00011 -0.00011 3.63923 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06791 -0.00003 0.00000 -0.00008 -0.00008 2.06783 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57631 -0.00004 0.00000 -0.00009 -0.00009 3.57622 R13 3.58867 -0.00006 0.00000 -0.00015 -0.00015 3.58852 R14 3.58790 0.00000 0.00000 0.00001 0.00001 3.58791 R15 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R16 2.07103 -0.00002 0.00000 -0.00006 -0.00006 2.07097 R17 2.07113 0.00001 0.00000 0.00003 0.00003 2.07116 R18 2.07248 -0.00001 0.00000 -0.00002 -0.00002 2.07246 R19 2.07202 0.00000 0.00000 0.00001 0.00001 2.07204 R20 2.06947 0.00000 0.00000 0.00001 0.00001 2.06948 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65802 0.00001 0.00000 0.00002 0.00002 2.65804 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05763 0.00000 0.00000 0.00001 0.00001 2.05764 R25 2.63882 0.00001 0.00000 0.00001 0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 0.00001 0.00000 0.00003 0.00003 2.07631 R33 2.07672 0.00003 0.00000 0.00008 0.00008 2.07679 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17273 -0.00082 0.00000 -0.00212 -0.00212 2.17061 A2 2.09387 -0.00025 0.00000 -0.00064 -0.00064 2.09323 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25296 -0.00047 0.00000 -0.00122 -0.00122 2.25174 A5 2.03690 -0.00051 0.00000 -0.00131 -0.00131 2.03559 A6 1.99333 0.00098 0.00000 0.00253 0.00253 1.99586 A7 1.88728 0.00007 0.00000 0.00016 0.00016 1.88744 A8 1.90981 0.00004 0.00000 -0.00026 -0.00026 1.90956 A9 2.03692 -0.00025 0.00000 -0.00034 -0.00034 2.03658 A10 1.85247 0.00038 0.00000 -0.00001 -0.00001 1.85247 A11 1.85191 -0.00038 0.00000 -0.00007 -0.00007 1.85184 A12 1.91576 0.00020 0.00000 0.00054 0.00054 1.91631 A13 1.93283 0.00003 0.00000 0.00008 0.00008 1.93291 A14 1.95279 -0.00009 0.00000 -0.00024 -0.00024 1.95255 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87956 0.00002 0.00000 0.00006 0.00006 1.87962 A17 1.86955 0.00000 0.00000 -0.00001 -0.00001 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-0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88398 0.00002 0.00000 0.00005 0.00005 1.88403 A60 1.88279 0.00001 0.00000 0.00003 0.00003 1.88282 D1 3.11869 -0.00027 0.00000 0.00005 0.00005 3.11873 D2 -0.02209 0.00028 0.00000 -0.00001 -0.00001 -0.02209 D3 0.00867 -0.00027 0.00000 0.00003 0.00003 0.00869 D4 -3.13211 0.00027 0.00000 -0.00002 -0.00002 -3.13213 D5 2.14806 0.00000 0.00000 0.00001 0.00001 2.14806 D6 -2.06243 -0.00005 0.00000 -0.00012 -0.00012 -2.06255 D7 0.04189 -0.00002 0.00000 -0.00004 -0.00004 0.04185 D8 -1.02384 -0.00001 0.00000 -0.00003 -0.00003 -1.02387 D9 1.04886 -0.00006 0.00000 -0.00015 -0.00015 1.04871 D10 -3.13001 -0.00003 0.00000 -0.00008 -0.00008 -3.13008 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87646 0.00059 0.00000 0.00006 0.00006 2.87652 D13 0.68840 0.00049 0.00000 -0.00020 -0.00020 0.68821 D14 1.74453 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0.00000 0.00007 0.00007 -1.14222 D33 2.99996 0.00008 0.00000 0.00006 0.00006 3.00002 D34 0.94877 0.00008 0.00000 0.00005 0.00005 0.94882 D35 -3.08737 -0.00005 0.00000 -0.00013 -0.00013 -3.08750 D36 -1.00239 -0.00005 0.00000 -0.00012 -0.00012 -1.00251 D37 1.08508 -0.00005 0.00000 -0.00013 -0.00013 1.08495 D38 -0.90737 -0.00010 0.00000 -0.00026 -0.00026 -0.90762 D39 1.17762 -0.00010 0.00000 -0.00025 -0.00025 1.17737 D40 -3.01810 -0.00010 0.00000 -0.00026 -0.00026 -3.01836 D41 1.13564 -0.00006 0.00000 -0.00016 -0.00016 1.13547 D42 -3.06256 -0.00006 0.00000 -0.00016 -0.00016 -3.06272 D43 -0.97510 -0.00006 0.00000 -0.00017 -0.00017 -0.97526 D44 -2.91223 0.00003 0.00000 0.00007 0.00007 -2.91216 D45 -0.83309 0.00003 0.00000 0.00009 0.00009 -0.83300 D46 1.28852 0.00002 0.00000 0.00006 0.00006 1.28858 D47 1.22412 0.00003 0.00000 0.00008 0.00008 1.22420 D48 -2.97992 0.00004 0.00000 0.00009 0.00009 -2.97982 D49 -0.85831 0.00003 0.00000 0.00007 0.00007 -0.85824 D50 -0.85588 0.00002 0.00000 0.00006 0.00006 -0.85583 D51 1.22326 0.00003 0.00000 0.00007 0.00007 1.22334 D52 -2.93832 0.00002 0.00000 0.00005 0.00005 -2.93827 D53 1.23634 -0.00008 0.00000 -0.00021 -0.00021 1.23614 D54 -1.90365 -0.00009 0.00000 -0.00023 -0.00023 -1.90388 D55 -2.95787 -0.00006 0.00000 -0.00016 -0.00016 -2.95803 D56 0.18533 -0.00007 0.00000 -0.00019 -0.00019 0.18514 D57 -0.88689 -0.00002 0.00000 -0.00006 -0.00006 -0.88695 D58 2.25630 -0.00003 0.00000 -0.00009 -0.00009 2.25622 D59 -3.13712 -0.00001 0.00000 -0.00002 -0.00002 -3.13714 D60 0.00736 -0.00001 0.00000 -0.00002 -0.00002 0.00733 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13926 0.00001 0.00000 0.00002 0.00002 3.13928 D64 -0.00609 0.00001 0.00000 0.00003 0.00003 -0.00606 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13705 0.00000 0.00000 0.00001 0.00001 3.13706 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D71 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D76 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13952 0.00000 0.00000 -0.00001 -0.00001 -3.13952 D81 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D82 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 Item Value Threshold Converged? Maximum Force 0.019356 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029021 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.309306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353635 0.681321 0.324802 2 6 0 0.443286 -0.178490 0.949864 3 6 0 1.520770 0.095086 1.984022 4 1 0 2.427260 0.434506 1.454223 5 6 0 1.904765 -1.228411 2.689378 6 1 0 2.207542 -1.986740 1.955340 7 1 0 2.735539 -1.091720 3.388316 8 1 0 1.058344 -1.642695 3.251266 9 14 0 1.133439 1.446875 3.299830 10 6 0 -0.409435 0.966941 4.285017 11 1 0 -0.681912 1.748218 5.004254 12 1 0 -1.258532 0.824446 3.606968 13 1 0 -0.275471 0.032740 4.842299 14 6 0 0.889166 3.173765 2.548670 15 1 0 0.907322 3.925549 3.346943 16 1 0 1.682251 3.432300 1.837029 17 1 0 -0.069386 3.271120 2.028102 18 6 0 2.637579 1.558731 4.453037 19 6 0 3.849018 2.111886 3.994032 20 6 0 4.971364 2.201650 4.818131 21 6 0 4.909188 1.739499 6.134383 22 6 0 3.720783 1.189641 6.615897 23 6 0 2.602997 1.101546 5.782790 24 1 0 1.687596 0.670782 6.181873 25 1 0 3.662781 0.829714 7.640300 26 1 0 5.781015 1.809247 6.779989 27 1 0 5.892930 2.633511 4.435339 28 1 0 3.922755 2.484391 2.973537 29 6 0 -1.373389 0.295141 -0.709532 30 1 0 -2.380308 0.630555 -0.425234 31 1 0 -1.153626 0.758045 -1.681749 32 1 0 -1.407367 -0.790388 -0.853874 33 1 0 -0.270774 1.747185 0.530635 34 1 0 0.320022 -1.235321 0.695534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571007 1.518321 0.000000 4 H 3.011626 2.136889 1.103457 0.000000 5 C 3.786643 2.502831 1.548103 2.136329 0.000000 6 H 4.041885 2.719071 2.192368 2.482302 1.097975 7 H 4.698062 3.469072 2.203682 2.482965 1.094251 8 H 3.994862 2.796184 2.199916 3.068886 1.097169 9 Si 3.412953 2.939466 1.925800 2.470855 2.850395 10 C 3.970894 3.628001 3.127363 4.042737 3.566673 11 H 4.810749 4.627780 4.087353 4.898521 4.572731 12 H 3.407629 3.310932 3.300067 4.286190 3.881062 13 H 4.564487 3.963871 3.376405 4.352611 3.313457 14 C 3.564046 3.740669 3.193120 3.326723 4.520000 15 H 4.609595 4.775400 4.111729 4.252056 5.290613 16 H 3.741597 3.919171 3.344350 3.112611 4.743231 17 H 3.112730 3.650375 3.552145 3.822167 4.957856 18 C 5.172962 4.483868 3.079862 3.209517 3.378708 19 C 5.759519 5.109969 3.678091 3.359409 4.079194 20 C 7.131411 6.413427 4.937244 4.572870 5.069609 21 C 7.910011 7.106490 5.604548 5.455902 5.450056 22 C 7.512466 6.687129 5.243317 5.374598 4.956052 23 C 6.221567 5.446101 4.076127 4.383186 3.935153 24 H 6.202581 5.444583 4.240425 4.790991 3.981409 25 H 8.346863 7.492900 6.092730 6.320620 5.642529 26 H 8.976391 8.150632 6.639980 6.442155 6.402014 27 H 7.728333 7.053687 5.618570 5.072824 5.819646 28 H 5.343630 4.826271 3.529511 2.957507 4.235319 29 C 1.502957 2.505639 3.958713 4.375636 4.961863 30 H 2.161605 3.243167 4.616238 5.165608 5.614126 31 H 2.161508 3.217547 4.585824 4.770927 5.692671 32 H 2.159990 2.655712 4.172734 4.640263 4.869981 33 H 1.088714 2.096153 2.837498 3.139352 4.271687 34 H 2.065133 1.093970 2.207257 2.793633 2.546933 6 7 8 9 10 6 H 0.000000 7 H 1.770102 0.000000 8 H 1.765913 1.770689 0.000000 9 Si 3.840711 3.003168 3.090864 0.000000 10 C 4.582597 3.864326 3.167525 1.892456 0.000000 11 H 5.620919 4.728157 4.195205 2.508260 1.096329 12 H 4.758604 4.435325 3.403120 2.490638 1.095912 13 H 4.310242 3.527698 2.667870 2.522700 1.096011 14 C 5.359195 4.723184 4.870375 1.898963 3.093758 15 H 6.211464 5.340138 5.571113 2.489412 3.371526 16 H 5.445725 4.897210 5.305177 2.526439 4.055341 17 H 5.730165 5.362104 5.187821 2.528231 3.243230 18 C 4.358186 2.857991 3.766612 1.898641 3.108494 19 C 4.863069 3.445260 4.736712 2.880716 4.419274 20 C 5.777274 4.229606 5.704891 4.195782 5.546324 21 C 6.216763 4.503491 5.880527 4.730391 5.683726 22 C 5.839528 4.073401 5.141153 4.213884 4.747767 23 C 4.933890 3.249845 4.040474 2.905847 3.366925 24 H 5.019596 3.465336 3.786369 3.035718 2.843116 25 H 6.509140 4.757210 5.670936 5.061436 5.278228 26 H 7.103271 5.403145 6.831648 5.817456 6.727260 27 H 6.409305 4.994268 6.562102 5.034902 6.520724 28 H 4.895885 3.790790 5.031384 2.993859 4.773940 29 C 5.013142 5.966492 5.035519 4.866791 5.130891 30 H 5.793595 6.609182 5.523463 5.185450 5.117027 31 H 5.662129 6.652277 5.915319 5.524606 6.016623 32 H 4.731861 5.937225 4.863983 5.358572 5.521982 33 H 4.702556 5.026295 4.545291 3.119365 3.837108 34 H 2.390496 3.620278 2.691252 3.825987 4.273928 11 12 13 14 15 11 H 0.000000 12 H 1.771511 0.000000 13 H 1.770392 1.766140 0.000000 14 C 3.245052 3.354385 4.059945 0.000000 15 H 3.164350 3.791487 4.334633 1.096699 0.000000 16 H 4.296128 4.310660 4.941794 1.096475 1.767385 17 H 3.398809 3.145330 4.295263 1.095122 1.766799 18 C 3.370277 4.053972 3.311500 3.048262 3.133538 19 C 4.656407 5.281513 4.696149 3.460836 3.515917 20 C 5.674484 6.494244 5.677502 4.770723 4.653241 21 C 5.704180 6.727995 5.609207 5.574499 5.344489 22 C 4.721559 5.829288 4.522623 5.338271 5.107525 23 C 3.437285 4.440990 3.211301 4.206049 4.096786 24 H 2.856960 3.915791 2.460729 4.483590 4.386246 25 H 5.164179 6.362948 4.896305 6.253975 5.967382 26 H 6.702715 7.784158 6.602397 6.610307 6.325932 27 H 6.658525 7.423094 6.706623 5.374853 5.264053 28 H 5.086130 5.477444 5.208452 3.139811 3.362916 29 C 5.936069 4.350348 5.665430 4.901174 5.902245 30 H 5.797677 4.189824 5.703913 5.099165 5.991228 31 H 6.775366 5.290174 6.622720 5.282532 6.290336 32 H 6.425610 4.746468 5.865587 5.706652 6.726419 33 H 4.492472 3.360199 4.640020 2.730029 3.750303 34 H 5.335770 3.900118 4.377013 4.816439 5.831764 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.356548 4.017493 0.000000 19 C 3.330321 4.534600 1.408634 0.000000 20 C 4.606488 5.859794 2.448099 1.395298 0.000000 21 C 5.634355 6.632768 2.831927 2.417381 1.396413 22 C 5.658862 6.304427 2.446941 2.782293 2.412484 23 C 4.674315 5.093758 1.406577 2.402709 2.783874 24 H 5.148173 5.206012 2.163283 3.396347 3.871238 25 H 6.661374 7.168423 3.426536 3.869614 3.399887 26 H 6.623219 7.677545 3.919012 3.403786 2.158333 27 H 5.011896 6.461467 3.428232 2.155092 1.087344 28 H 2.685153 4.177318 2.167359 1.088856 2.140572 29 C 5.065932 4.248707 6.658576 7.259312 8.628193 30 H 5.428811 4.281565 7.059620 7.780023 9.165604 31 H 5.251251 4.610219 7.256027 7.685949 9.046984 32 H 5.883689 5.156727 7.074125 7.717186 9.045006 33 H 2.891468 2.146007 4.886642 5.394517 6.787427 34 H 4.994534 4.715442 5.224617 5.876878 7.102363 21 22 23 24 25 21 C 0.000000 22 C 1.395173 0.000000 23 C 2.418495 1.396880 0.000000 24 H 3.394565 2.142765 1.087559 0.000000 25 H 2.156160 1.087342 2.155777 2.460411 0.000000 26 H 1.087085 2.157637 3.405150 4.290680 2.487275 27 H 2.157256 3.399679 3.871201 4.958580 4.301048 28 H 3.393944 3.870912 3.397929 4.310282 4.958247 29 C 9.401920 8.967309 7.655859 7.549979 9.765677 30 H 9.868895 9.333457 7.974630 7.759080 10.080249 31 H 9.940467 9.633123 8.363585 8.361620 10.493021 32 H 9.753713 9.274476 7.981713 7.824036 10.024077 33 H 7.631124 7.298890 6.021673 6.077034 8.176915 34 H 7.713046 7.245434 6.045916 5.966858 7.979234 26 27 28 29 30 26 H 0.000000 27 H 2.487834 0.000000 28 H 4.289292 2.457781 0.000000 29 C 10.467614 9.205273 6.812265 0.000000 30 H 10.950422 9.802218 7.397092 1.098733 0.000000 31 H 10.990690 9.517882 7.100817 1.098991 1.760634 32 H 10.803092 9.643297 7.333721 1.095611 1.774663 33 H 8.699565 7.350070 4.908863 2.205040 2.571124 34 H 8.724244 7.746696 5.657318 2.680330 3.468343 31 32 33 34 31 H 0.000000 32 H 1.774093 0.000000 33 H 2.579237 3.106121 0.000000 34 H 3.434621 2.362732 3.044926 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2650397 0.3029437 0.2989468 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6474687435 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000295 -0.000738 Rot= 1.000000 0.000062 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937191463 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005002990 0.006696144 -0.005789654 2 6 0.004328585 -0.006540524 0.006438480 3 6 0.001562715 -0.001746265 -0.000351323 4 1 -0.000473093 0.001353947 0.000085951 5 6 0.000117625 0.000054820 0.000060232 6 1 -0.000016934 0.000008983 -0.000000414 7 1 0.000017777 -0.000032475 0.000012749 8 1 -0.000001160 -0.000002833 0.000014184 9 14 0.000056582 -0.000046307 0.000026727 10 6 -0.000017853 -0.000022915 -0.000039435 11 1 0.000055455 -0.000056422 0.000075007 12 1 -0.000048376 0.000102808 0.000017513 13 1 -0.000034474 -0.000059471 -0.000096699 14 6 -0.000025005 0.000005999 -0.000006770 15 1 0.000043208 0.000011058 -0.000004117 16 1 -0.000030446 -0.000021461 -0.000032674 17 1 -0.000019152 0.000034343 0.000044125 18 6 -0.000030781 0.000017324 0.000040751 19 6 0.000015712 -0.000060172 -0.000015509 20 6 -0.000005172 0.000004175 0.000004937 21 6 -0.000005029 -0.000000908 0.000001049 22 6 -0.000000576 0.000003003 -0.000001280 23 6 -0.000026671 0.000088888 0.000025341 24 1 0.000002093 -0.000012037 -0.000003532 25 1 -0.000000606 -0.000003001 0.000000348 26 1 -0.000002113 0.000001437 0.000002356 27 1 -0.000001795 0.000002743 0.000002826 28 1 -0.000000478 -0.000001564 0.000001655 29 6 -0.000486393 0.000328646 -0.000412341 30 1 -0.000020425 -0.000044780 -0.000052555 31 1 -0.000070549 0.000000402 0.000001623 32 1 0.000050971 0.000004145 0.000006890 33 1 -0.000228575 0.000343548 -0.000214694 34 1 0.000297926 -0.000411277 0.000158254 ------------------------------------------------------------------- Cartesian Forces: Max 0.006696144 RMS 0.001452378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011234684 RMS 0.000864576 Search for a local minimum. Step number 135 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845653 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05737 0.00028 0.00000 0.00124 0.00124 2.05861 R4 2.86921 0.00065 0.00000 0.00287 0.00287 2.87208 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08523 -0.00002 0.00000 -0.00007 -0.00007 2.08516 R7 2.92549 0.00005 0.00000 0.00022 0.00022 2.92571 R8 3.63923 0.00002 0.00000 0.00011 0.00011 3.63934 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07482 R10 2.06783 0.00002 0.00000 0.00008 0.00008 2.06791 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57622 0.00002 0.00000 0.00009 0.00009 3.57631 R13 3.58852 0.00003 0.00000 0.00015 0.00015 3.58867 R14 3.58791 0.00000 0.00000 -0.00001 -0.00001 3.58790 R15 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07175 R16 2.07097 0.00001 0.00000 0.00005 0.00005 2.07103 R17 2.07116 -0.00001 0.00000 -0.00002 -0.00002 2.07114 R18 2.07246 0.00000 0.00000 0.00002 0.00002 2.07248 R19 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R20 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65804 -0.00001 0.00000 -0.00003 -0.00003 2.65802 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63673 R24 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 R25 2.63884 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07627 R33 2.07679 -0.00002 0.00000 -0.00008 -0.00008 2.07671 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17061 0.00048 0.00000 0.00213 0.00213 2.17274 A2 2.09323 0.00014 0.00000 0.00064 0.00064 2.09387 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25174 0.00027 0.00000 0.00121 0.00121 2.25295 A5 2.03559 0.00029 0.00000 0.00131 0.00131 2.03690 A6 1.99586 -0.00057 0.00000 -0.00252 -0.00252 1.99333 A7 1.88744 -0.00003 0.00000 -0.00017 -0.00017 1.88727 A8 1.90956 0.00020 0.00000 0.00027 0.00027 1.90983 A9 2.03658 -0.00005 0.00000 0.00031 0.00031 2.03689 A10 1.85247 0.00039 0.00000 0.00003 0.00003 1.85249 A11 1.85184 -0.00034 0.00000 0.00005 0.00005 1.85190 A12 1.91631 -0.00013 0.00000 -0.00051 -0.00051 1.91580 A13 1.93291 -0.00002 0.00000 -0.00008 -0.00008 1.93283 A14 1.95255 0.00005 0.00000 0.00024 0.00024 1.95279 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87962 -0.00001 0.00000 -0.00006 -0.00006 1.87956 A17 1.86954 0.00000 0.00000 0.00000 0.00000 1.86955 A18 1.88153 -0.00002 0.00000 -0.00010 -0.00010 1.88143 A19 1.91947 0.00000 0.00000 -0.00002 -0.00002 1.91945 A20 1.97570 0.00003 0.00000 0.00012 0.00012 1.97582 A21 1.87236 -0.00001 0.00000 -0.00002 -0.00002 1.87234 A22 1.90888 -0.00001 0.00000 -0.00004 -0.00004 1.90883 A23 1.92263 0.00001 0.00000 0.00003 0.00003 1.92266 A24 1.86355 -0.00001 0.00000 -0.00006 -0.00006 1.86349 A25 1.94274 0.00001 0.00000 0.00003 0.00003 1.94277 A26 1.92042 0.00003 0.00000 0.00012 0.00012 1.92054 A27 1.96190 -0.00001 0.00000 -0.00006 -0.00006 1.96185 A28 1.88178 -0.00002 0.00000 -0.00007 -0.00007 1.88170 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87388 -0.00001 0.00000 -0.00003 -0.00003 1.87385 A31 1.91063 0.00001 0.00000 0.00003 0.00003 1.91065 A32 1.95855 -0.00001 0.00000 -0.00005 -0.00005 1.95850 A33 1.96218 0.00003 0.00000 0.00013 0.00013 1.96231 A34 1.87424 0.00000 0.00000 -0.00001 -0.00001 1.87424 A35 1.87502 -0.00002 0.00000 -0.00007 -0.00007 1.87495 A36 1.87929 -0.00001 0.00000 -0.00004 -0.00004 1.87925 A37 2.10196 0.00000 0.00000 0.00002 0.00002 2.10197 A38 2.13600 0.00000 0.00000 -0.00001 -0.00001 2.13598 A39 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 A40 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 0.00001 0.00001 2.12194 A53 2.09018 0.00000 0.00000 -0.00001 -0.00001 2.09017 A54 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88403 -0.00001 0.00000 -0.00005 -0.00005 1.88397 A60 1.88282 -0.00001 0.00000 -0.00002 -0.00002 1.88280 D1 3.11873 -0.00030 0.00000 -0.00006 -0.00006 3.11868 D2 -0.02209 0.00029 0.00000 0.00005 0.00005 -0.02204 D3 0.00869 -0.00030 0.00000 -0.00007 -0.00007 0.00862 D4 -3.13213 0.00029 0.00000 0.00004 0.00004 -3.13210 D5 2.14806 -0.00005 0.00000 -0.00021 -0.00021 2.14785 D6 -2.06255 -0.00002 0.00000 -0.00009 -0.00009 -2.06263 D7 0.04185 -0.00004 0.00000 -0.00016 -0.00016 0.04169 D8 -1.02387 -0.00003 0.00000 -0.00015 -0.00015 -1.02401 D9 1.04871 0.00000 0.00000 -0.00002 -0.00002 1.04869 D10 -3.13008 -0.00002 0.00000 -0.00009 -0.00009 -3.13018 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87652 0.00055 0.00000 -0.00008 -0.00008 2.87644 D13 0.68821 0.00060 0.00000 0.00014 0.00014 0.68835 D14 1.74458 0.00052 0.00000 -0.00011 -0.00011 1.74447 D15 -0.26582 -0.00003 0.00000 -0.00019 -0.00019 -0.26601 D16 -2.45414 0.00002 0.00000 0.00003 0.00003 -2.45410 D17 0.96555 0.00008 0.00000 -0.00016 -0.00016 0.96539 D18 3.06260 0.00009 0.00000 -0.00012 -0.00012 3.06248 D19 -1.11327 0.00009 0.00000 -0.00010 -0.00010 -1.11337 D20 -1.06714 -0.00019 0.00000 -0.00010 -0.00010 -1.06725 D21 1.02991 -0.00018 0.00000 -0.00007 -0.00007 1.02984 D22 3.13723 -0.00018 0.00000 -0.00004 -0.00004 3.13718 D23 -3.06152 0.00007 0.00000 0.00007 0.00007 -3.06146 D24 -0.96447 0.00007 0.00000 0.00010 0.00010 -0.96437 D25 1.14284 0.00008 0.00000 0.00013 0.00013 1.14297 D26 1.04270 0.00011 0.00000 -0.00012 -0.00012 1.04258 D27 -1.09825 0.00011 0.00000 -0.00013 -0.00013 -1.09838 D28 3.13374 0.00011 0.00000 -0.00011 -0.00011 3.13363 D29 -3.13700 -0.00022 0.00000 -0.00010 -0.00010 -3.13710 D30 1.00523 -0.00022 0.00000 -0.00012 -0.00012 1.00512 D31 -1.04596 -0.00022 0.00000 -0.00010 -0.00010 -1.04606 D32 -1.14222 -0.00001 0.00000 -0.00029 -0.00029 -1.14251 D33 3.00002 -0.00001 0.00000 -0.00030 -0.00030 2.99971 D34 0.94882 0.00000 0.00000 -0.00028 -0.00028 0.94854 D35 -3.08750 -0.00008 0.00000 -0.00037 -0.00037 -3.08787 D36 -1.00251 -0.00008 0.00000 -0.00037 -0.00037 -1.00288 D37 1.08495 -0.00008 0.00000 -0.00036 -0.00036 1.08458 D38 -0.90762 -0.00006 0.00000 -0.00026 -0.00026 -0.90789 D39 1.17737 -0.00006 0.00000 -0.00026 -0.00026 1.17711 D40 -3.01836 -0.00006 0.00000 -0.00025 -0.00025 -3.01862 D41 1.13547 -0.00008 0.00000 -0.00035 -0.00035 1.13513 D42 -3.06272 -0.00008 0.00000 -0.00034 -0.00034 -3.06306 D43 -0.97526 -0.00008 0.00000 -0.00034 -0.00034 -0.97560 D44 -2.91216 0.00004 0.00000 0.00016 0.00016 -2.91200 D45 -0.83300 0.00003 0.00000 0.00014 0.00014 -0.83286 D46 1.28858 0.00003 0.00000 0.00015 0.00015 1.28873 D47 1.22420 0.00003 0.00000 0.00014 0.00014 1.22434 D48 -2.97982 0.00003 0.00000 0.00012 0.00012 -2.97970 D49 -0.85824 0.00003 0.00000 0.00013 0.00013 -0.85812 D50 -0.85583 0.00004 0.00000 0.00017 0.00017 -0.85566 D51 1.22334 0.00003 0.00000 0.00015 0.00015 1.22348 D52 -2.93827 0.00003 0.00000 0.00015 0.00015 -2.93811 D53 1.23614 -0.00005 0.00000 -0.00020 -0.00020 1.23593 D54 -1.90388 -0.00005 0.00000 -0.00024 -0.00024 -1.90412 D55 -2.95803 -0.00005 0.00000 -0.00022 -0.00022 -2.95825 D56 0.18514 -0.00006 0.00000 -0.00026 -0.00026 0.18488 D57 -0.88695 -0.00007 0.00000 -0.00030 -0.00030 -0.88725 D58 2.25622 -0.00008 0.00000 -0.00034 -0.00034 2.25588 D59 -3.13714 -0.00001 0.00000 -0.00004 -0.00004 -3.13718 D60 0.00733 -0.00001 0.00000 -0.00004 -0.00004 0.00730 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13928 0.00001 0.00000 0.00004 0.00004 3.13932 D64 -0.00606 0.00001 0.00000 0.00005 0.00005 -0.00602 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13706 0.00000 0.00000 0.00001 0.00001 3.13707 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13605 D70 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D71 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00195 0.00000 0.00000 0.00000 0.00000 0.00194 D76 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13952 0.00000 0.00000 -0.00001 -0.00001 -3.13953 D81 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D82 0.00123 0.00000 0.00000 -0.00001 -0.00001 0.00123 Item Value Threshold Converged? Maximum Force 0.011235 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029054 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-3.717783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366548 0.689200 0.312264 2 6 0 0.447282 -0.184960 0.952256 3 6 0 1.525020 0.091175 1.987703 4 1 0 2.431423 0.430575 1.457817 5 6 0 1.909896 -1.230922 2.695452 6 1 0 2.213615 -1.990120 1.962746 7 1 0 2.740256 -1.092602 3.394625 8 1 0 1.063549 -1.645043 3.257632 9 14 0 1.136259 1.444224 3.301875 10 6 0 -0.406765 0.964362 4.286953 11 1 0 -0.679866 1.746070 5.005477 12 1 0 -1.255667 0.820897 3.608816 13 1 0 -0.272500 0.030681 4.845007 14 6 0 0.891173 3.170280 2.548863 15 1 0 0.908684 3.922912 3.346362 16 1 0 1.684322 3.428509 1.837192 17 1 0 -0.067260 3.266678 2.027907 18 6 0 2.639860 1.558306 4.455556 19 6 0 3.851207 2.111484 3.996374 20 6 0 4.973138 2.202891 4.820851 21 6 0 4.910618 1.742415 6.137667 22 6 0 3.722290 1.192575 6.619359 23 6 0 2.604927 1.102832 5.785872 24 1 0 1.689572 0.672106 6.185102 25 1 0 3.664017 0.833942 7.644200 26 1 0 5.782122 1.813445 6.783569 27 1 0 5.894654 2.634726 4.437908 28 1 0 3.925205 2.482703 2.975432 29 6 0 -1.386671 0.301745 -0.723279 30 1 0 -2.393992 0.636778 -0.440017 31 1 0 -1.166887 0.763900 -1.695801 32 1 0 -1.419927 -0.783916 -0.866688 33 1 0 -0.286149 1.756410 0.515541 34 1 0 0.327018 -1.243627 0.700819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596683 1.519842 0.000000 4 H 3.034439 2.138058 1.103420 0.000000 5 C 3.814270 2.504399 1.548219 2.136424 0.000000 6 H 4.069409 2.720225 2.192390 2.482369 1.097945 7 H 4.725252 3.470837 2.203987 2.483278 1.094291 8 H 4.021077 2.797568 2.200029 3.068974 1.097199 9 Si 3.430199 2.941026 1.925857 2.470927 2.850030 10 C 3.984405 3.629123 3.127427 4.042801 3.566380 11 H 4.820932 4.629031 4.087439 4.898625 4.572260 12 H 3.416889 3.311962 3.300412 4.286464 3.881364 13 H 4.581294 3.964605 3.376230 4.352490 3.312866 14 C 3.569313 3.742168 3.193360 3.326970 4.519941 15 H 4.613986 4.776949 4.111938 4.252264 5.290380 16 H 3.746370 3.920527 3.344522 3.112826 4.743184 17 H 3.110691 3.651791 3.552575 3.822550 4.958142 18 C 5.192370 4.485474 3.079877 3.209620 3.377959 19 C 5.777977 5.111459 3.677982 3.359391 4.078328 20 C 7.150586 6.414923 4.937165 4.572900 5.068712 21 C 7.930515 7.108068 5.604558 5.456036 5.449211 22 C 7.533355 6.688747 5.243408 5.374802 4.955316 23 C 6.241887 5.447723 4.076241 4.383388 3.934485 24 H 6.222391 5.446147 4.240603 4.791231 3.980918 25 H 8.368017 7.494509 6.092863 6.320864 5.641871 26 H 8.997104 8.152200 6.639990 6.442294 6.401172 27 H 7.746526 7.055088 5.618439 5.072790 5.818736 28 H 5.359876 4.827589 3.529293 2.957325 4.234487 29 C 1.504367 2.531340 3.983931 4.399047 4.990406 30 H 2.163146 3.269023 4.642215 5.189308 5.642954 31 H 2.162972 3.243160 4.611629 4.796274 5.720929 32 H 2.160927 2.674655 4.193572 4.659529 4.896569 33 H 1.089368 2.120744 2.867158 3.167162 4.301021 34 H 2.089935 1.094742 2.207482 2.793657 2.546415 6 7 8 9 10 6 H 0.000000 7 H 1.770075 0.000000 8 H 1.765916 1.770679 0.000000 9 Si 3.840401 3.002815 3.090438 0.000000 10 C 4.582280 3.864077 3.167067 1.892503 0.000000 11 H 5.620458 4.727593 4.194532 2.508322 1.096325 12 H 4.758915 4.435624 3.403373 2.490794 1.095941 13 H 4.309505 3.527333 2.666990 2.522689 1.095998 14 C 5.359301 4.722985 4.870256 1.899043 3.093812 15 H 6.211375 5.339697 5.570814 2.489511 3.371666 16 H 5.445865 4.897044 5.305085 2.526471 4.055366 17 H 5.730668 5.362218 5.188058 2.528397 3.243333 18 C 4.357420 2.857091 3.765796 1.898634 3.108556 19 C 4.862150 3.444195 4.735849 2.880713 4.419349 20 C 5.776251 4.228494 5.703958 4.195773 5.546383 21 C 6.215755 4.502452 5.879575 4.730372 5.683755 22 C 5.838638 4.072510 5.140252 4.213856 4.747768 23 C 4.933130 3.249048 4.039636 2.905818 3.366931 24 H 5.018999 3.464808 3.785651 3.035674 2.843063 25 H 6.508296 4.756448 5.670077 5.061402 5.278199 26 H 7.102231 5.402130 6.830689 5.817436 6.727285 27 H 6.408251 4.993159 6.561177 5.034897 6.520796 28 H 4.895020 3.789807 5.030606 2.993865 4.774035 29 C 5.042760 5.994402 5.063715 4.885928 5.147980 30 H 5.822705 6.637450 5.552828 5.207341 5.138154 31 H 5.691870 6.680180 5.942588 5.544736 6.034179 32 H 4.760594 5.963321 4.890727 5.373604 5.535611 33 H 4.730719 5.056196 4.572813 3.143940 3.855571 34 H 2.389343 3.619823 2.690893 3.826866 4.274810 11 12 13 14 15 11 H 0.000000 12 H 1.771483 0.000000 13 H 1.770383 1.766133 0.000000 14 C 3.245226 3.354403 4.059987 0.000000 15 H 3.164616 3.791542 4.334812 1.096708 0.000000 16 H 4.296279 4.310664 4.941795 1.096469 1.767384 17 H 3.399037 3.145382 4.295329 1.095116 1.766758 18 C 3.370200 4.054117 3.311669 3.048253 3.133472 19 C 4.656440 5.281664 4.696262 3.460945 3.515996 20 C 5.674437 6.494378 5.677658 4.770767 4.653212 21 C 5.703979 6.728101 5.609431 5.574429 5.344289 22 C 4.721224 5.829371 4.522906 5.338116 5.107213 23 C 3.436952 4.441086 3.211592 4.205892 4.096499 24 H 2.856422 3.915842 2.461098 4.483364 4.385883 25 H 5.163735 6.363001 4.896619 6.253767 5.966993 26 H 6.702495 7.784259 6.602630 6.610229 6.325713 27 H 6.658540 7.423237 6.706755 5.374954 5.264104 28 H 5.086294 5.477610 5.208498 3.140076 3.363211 29 C 5.950150 4.365057 5.685127 4.911616 5.911301 30 H 5.815682 4.209838 5.727091 5.113154 6.003583 31 H 6.790359 5.305666 6.642267 5.295606 6.301648 32 H 6.436679 4.757367 5.882485 5.713391 6.732492 33 H 4.507176 3.373944 4.660751 2.742172 3.759641 34 H 5.336870 3.901742 4.376937 4.818310 5.833555 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356567 4.017525 0.000000 19 C 3.330467 4.534723 1.408622 0.000000 20 C 4.606590 5.859846 2.448085 1.395295 0.000000 21 C 5.634357 6.632704 2.831914 2.417374 1.396406 22 C 5.658784 6.304286 2.446928 2.782276 2.412465 23 C 4.674223 5.093634 1.406562 2.402685 2.783850 24 H 5.148019 5.205816 2.163267 3.396322 3.871213 25 H 6.661254 7.168220 3.426522 3.869598 3.399870 26 H 6.623220 7.677465 3.918999 3.403780 2.158329 27 H 5.012056 6.461570 3.428218 2.155090 1.087344 28 H 2.685460 4.177582 2.167346 1.088854 2.140568 29 C 5.075791 4.254491 6.679238 7.279123 8.648636 30 H 5.441699 4.291935 7.082056 7.801207 9.187168 31 H 5.264179 4.619424 7.277472 7.707017 9.068482 32 H 5.889979 5.159041 7.091837 7.734182 9.063134 33 H 2.902659 2.148505 4.911668 5.418485 6.811398 34 H 4.996246 4.717994 5.224760 5.876849 7.102083 21 22 23 24 25 21 C 0.000000 22 C 1.395161 0.000000 23 C 2.418478 1.396873 0.000000 24 H 3.394547 2.142758 1.087559 0.000000 25 H 2.156149 1.087342 2.155773 2.460405 0.000000 26 H 1.087086 2.157626 3.405134 4.290663 2.487264 27 H 2.157249 3.399660 3.871176 4.958556 4.301031 28 H 3.393935 3.870893 3.397904 4.310255 4.958228 29 C 9.423585 8.989405 7.677476 7.571404 9.788125 30 H 9.891698 9.356955 7.998006 7.782605 10.104104 31 H 9.962770 9.655554 8.385517 8.383103 10.515615 32 H 9.773389 9.294613 8.000989 7.843260 10.044858 33 H 7.656035 7.324076 6.046641 6.101073 8.201983 34 H 7.712662 7.245141 6.045867 5.966903 7.978872 26 27 28 29 30 26 H 0.000000 27 H 2.487828 0.000000 28 H 4.289284 2.457779 0.000000 29 C 10.489499 9.224876 6.830305 0.000000 30 H 10.973313 9.822810 7.416535 1.098717 0.000000 31 H 11.013174 9.538750 7.120682 1.098950 1.760380 32 H 10.823227 9.660691 7.348682 1.095597 1.774605 33 H 8.724410 7.372837 4.930929 2.204965 2.570928 34 H 8.723744 7.746356 5.657416 2.711634 3.498760 31 32 33 34 31 H 0.000000 32 H 1.774033 0.000000 33 H 2.578917 3.106327 0.000000 34 H 3.464925 2.391700 3.067657 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2643195 0.3019864 0.2979931 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5580838279 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000266 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936966364 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011302355 -0.011118396 0.007124579 2 6 -0.011989570 0.011403201 -0.006462686 3 6 0.000510481 -0.001317535 -0.001236325 4 1 -0.000459974 0.001417595 0.000060786 5 6 -0.000109686 -0.000062793 -0.000107406 6 1 0.000002933 -0.000022072 -0.000010680 7 1 -0.000002637 0.000052606 -0.000052866 8 1 0.000021610 0.000021598 -0.000002480 9 14 -0.000160562 0.000097221 -0.000030884 10 6 -0.000028046 -0.000037055 -0.000057617 11 1 0.000075504 -0.000050154 0.000084552 12 1 0.000011924 0.000099885 -0.000001920 13 1 -0.000037093 -0.000067248 -0.000077324 14 6 -0.000001413 -0.000039544 -0.000040788 15 1 0.000047833 -0.000007560 -0.000001410 16 1 -0.000024076 -0.000015240 -0.000034592 17 1 -0.000026847 -0.000022673 0.000032868 18 6 -0.000025896 0.000002317 0.000027054 19 6 0.000025403 -0.000060981 -0.000024058 20 6 0.000000249 0.000008672 0.000000262 21 6 0.000003793 0.000001776 0.000002697 22 6 -0.000004260 0.000001081 0.000007233 23 6 -0.000036272 0.000078343 0.000037863 24 1 0.000002086 -0.000011450 -0.000004351 25 1 -0.000001212 -0.000002734 0.000000122 26 1 -0.000002007 0.000001486 0.000001813 27 1 -0.000002339 0.000003094 0.000002673 28 1 -0.000000598 0.000000661 -0.000000642 29 6 0.000826444 -0.000565925 0.000724304 30 1 0.000026335 0.000009722 0.000122701 31 1 0.000083839 0.000064956 0.000014264 32 1 -0.000028175 0.000000683 -0.000071732 33 1 0.000463016 -0.000579207 0.000302301 34 1 -0.000463143 0.000715669 -0.000328312 ------------------------------------------------------------------- Cartesian Forces: Max 0.011989570 RMS 0.002478528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019356575 RMS 0.001477645 Search for a local minimum. Step number 136 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847140 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84018 R3 2.05861 -0.00048 0.00000 -0.00123 -0.00123 2.05737 R4 2.87208 -0.00111 0.00000 -0.00287 -0.00287 2.86921 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08516 0.00003 0.00000 0.00007 0.00007 2.08523 R7 2.92571 -0.00009 0.00000 -0.00023 -0.00023 2.92548 R8 3.63934 -0.00004 0.00000 -0.00011 -0.00011 3.63924 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06791 -0.00003 0.00000 -0.00008 -0.00008 2.06783 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57631 -0.00004 0.00000 -0.00009 -0.00009 3.57622 R13 3.58867 -0.00006 0.00000 -0.00015 -0.00015 3.58853 R14 3.58790 0.00000 0.00000 0.00001 0.00001 3.58790 R15 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R16 2.07103 -0.00002 0.00000 -0.00006 -0.00006 2.07097 R17 2.07114 0.00001 0.00000 0.00003 0.00003 2.07116 R18 2.07248 -0.00001 0.00000 -0.00002 -0.00002 2.07246 R19 2.07203 0.00000 0.00000 0.00001 0.00001 2.07204 R20 2.06947 0.00000 0.00000 0.00001 0.00001 2.06948 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65802 0.00001 0.00000 0.00002 0.00002 2.65804 R23 2.63673 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05764 0.00000 0.00000 0.00001 0.00001 2.05764 R25 2.63883 0.00001 0.00000 0.00001 0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07627 0.00001 0.00000 0.00003 0.00003 2.07631 R33 2.07671 0.00003 0.00000 0.00008 0.00008 2.07679 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17274 -0.00082 0.00000 -0.00212 -0.00212 2.17061 A2 2.09387 -0.00025 0.00000 -0.00064 -0.00064 2.09323 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25295 -0.00047 0.00000 -0.00122 -0.00122 2.25173 A5 2.03690 -0.00051 0.00000 -0.00131 -0.00131 2.03560 A6 1.99333 0.00098 0.00000 0.00253 0.00253 1.99586 A7 1.88727 0.00007 0.00000 0.00016 0.00016 1.88743 A8 1.90983 0.00004 0.00000 -0.00026 -0.00026 1.90957 A9 2.03689 -0.00025 0.00000 -0.00034 -0.00034 2.03655 A10 1.85249 0.00038 0.00000 -0.00001 -0.00001 1.85249 A11 1.85190 -0.00038 0.00000 -0.00007 -0.00007 1.85182 A12 1.91580 0.00020 0.00000 0.00054 0.00054 1.91634 A13 1.93283 0.00003 0.00000 0.00008 0.00008 1.93291 A14 1.95279 -0.00009 0.00000 -0.00024 -0.00024 1.95255 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87956 0.00002 0.00000 0.00006 0.00006 1.87962 A17 1.86955 0.00000 0.00000 -0.00001 -0.00001 1.86954 A18 1.88143 0.00004 0.00000 0.00010 0.00010 1.88153 A19 1.91945 0.00002 0.00000 0.00004 0.00004 1.91949 A20 1.97582 -0.00006 0.00000 -0.00016 -0.00016 1.97566 A21 1.87234 0.00001 0.00000 0.00003 0.00003 1.87237 A22 1.90883 0.00003 0.00000 0.00007 0.00007 1.90890 A23 1.92266 -0.00002 0.00000 -0.00005 -0.00005 1.92261 A24 1.86349 0.00002 0.00000 0.00006 0.00006 1.86356 A25 1.94277 -0.00001 0.00000 -0.00002 -0.00002 1.94275 A26 1.92054 -0.00004 0.00000 -0.00011 -0.00011 1.92043 A27 1.96185 0.00001 0.00000 0.00003 0.00003 1.96188 A28 1.88170 0.00003 0.00000 0.00007 0.00007 1.88178 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87385 0.00001 0.00000 0.00003 0.00003 1.87388 A31 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A32 1.95850 0.00001 0.00000 0.00002 0.00002 1.95853 A33 1.96231 -0.00005 0.00000 -0.00012 -0.00012 1.96219 A34 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A35 1.87495 0.00003 0.00000 0.00007 0.00007 1.87503 A36 1.87925 0.00001 0.00000 0.00004 0.00004 1.87929 A37 2.10197 0.00000 0.00000 -0.00001 -0.00001 2.10196 A38 2.13598 0.00000 0.00000 0.00000 0.00000 2.13599 A39 2.04523 0.00000 0.00000 0.00001 0.00001 2.04523 A40 2.12302 0.00000 0.00000 0.00000 0.00000 2.12302 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 -0.00001 -0.00001 2.12194 A53 2.09017 0.00000 0.00000 0.00000 0.00000 2.09018 A54 2.07106 0.00000 0.00000 0.00001 0.00001 2.07107 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88397 0.00002 0.00000 0.00005 0.00005 1.88402 A60 1.88280 0.00001 0.00000 0.00003 0.00003 1.88282 D1 3.11868 -0.00026 0.00000 0.00005 0.00005 3.11872 D2 -0.02204 0.00028 0.00000 -0.00001 -0.00001 -0.02205 D3 0.00862 -0.00027 0.00000 0.00003 0.00003 0.00865 D4 -3.13210 0.00027 0.00000 -0.00002 -0.00002 -3.13212 D5 2.14785 0.00000 0.00000 0.00001 0.00001 2.14786 D6 -2.06263 -0.00005 0.00000 -0.00012 -0.00012 -2.06275 D7 0.04169 -0.00002 0.00000 -0.00004 -0.00004 0.04165 D8 -1.02401 -0.00001 0.00000 -0.00003 -0.00003 -1.02404 D9 1.04869 -0.00006 0.00000 -0.00015 -0.00015 1.04854 D10 -3.13018 -0.00003 0.00000 -0.00008 -0.00008 -3.13025 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87644 0.00059 0.00000 0.00006 0.00006 2.87650 D13 0.68835 0.00049 0.00000 -0.00019 -0.00019 0.68816 D14 1.74447 0.00057 0.00000 0.00005 0.00005 1.74452 D15 -0.26601 0.00006 0.00000 0.00011 0.00011 -0.26590 D16 -2.45410 -0.00004 0.00000 -0.00014 -0.00014 -2.45424 D17 0.96539 0.00015 0.00000 0.00010 0.00010 0.96548 D18 3.06248 0.00014 0.00000 0.00007 0.00007 3.06254 D19 -1.11337 0.00013 0.00000 0.00004 0.00004 -1.11333 D20 -1.06725 -0.00015 0.00000 0.00004 0.00004 -1.06721 D21 1.02984 -0.00016 0.00000 0.00001 0.00001 1.02985 D22 3.13718 -0.00017 0.00000 -0.00002 -0.00002 3.13716 D23 -3.06146 0.00000 0.00000 -0.00013 -0.00013 -3.06159 D24 -0.96437 -0.00001 0.00000 -0.00016 -0.00016 -0.96453 D25 1.14297 -0.00002 0.00000 -0.00019 -0.00019 1.14278 D26 1.04258 0.00011 0.00000 -0.00008 -0.00008 1.04250 D27 -1.09838 0.00010 0.00000 -0.00009 -0.00009 -1.09847 D28 3.13363 0.00010 0.00000 -0.00010 -0.00010 3.13353 D29 -3.13710 -0.00025 0.00000 -0.00014 -0.00014 -3.13725 D30 1.00512 -0.00026 0.00000 -0.00015 -0.00015 1.00497 D31 -1.04606 -0.00026 0.00000 -0.00016 -0.00016 -1.04621 D32 -1.14251 0.00009 0.00000 0.00007 0.00007 -1.14244 D33 2.99971 0.00008 0.00000 0.00006 0.00006 2.99977 D34 0.94854 0.00008 0.00000 0.00005 0.00005 0.94859 D35 -3.08787 -0.00005 0.00000 -0.00013 -0.00013 -3.08800 D36 -1.00288 -0.00005 0.00000 -0.00012 -0.00012 -1.00299 D37 1.08458 -0.00005 0.00000 -0.00013 -0.00013 1.08445 D38 -0.90789 -0.00010 0.00000 -0.00026 -0.00026 -0.90815 D39 1.17711 -0.00010 0.00000 -0.00025 -0.00025 1.17686 D40 -3.01862 -0.00010 0.00000 -0.00026 -0.00026 -3.01887 D41 1.13513 -0.00006 0.00000 -0.00016 -0.00016 1.13496 D42 -3.06306 -0.00006 0.00000 -0.00015 -0.00015 -3.06322 D43 -0.97560 -0.00006 0.00000 -0.00016 -0.00016 -0.97577 D44 -2.91200 0.00003 0.00000 0.00007 0.00007 -2.91193 D45 -0.83286 0.00003 0.00000 0.00009 0.00009 -0.83277 D46 1.28873 0.00002 0.00000 0.00006 0.00006 1.28879 D47 1.22434 0.00003 0.00000 0.00008 0.00008 1.22441 D48 -2.97970 0.00004 0.00000 0.00009 0.00009 -2.97961 D49 -0.85812 0.00003 0.00000 0.00007 0.00007 -0.85805 D50 -0.85566 0.00002 0.00000 0.00006 0.00006 -0.85560 D51 1.22348 0.00003 0.00000 0.00007 0.00007 1.22356 D52 -2.93811 0.00002 0.00000 0.00005 0.00005 -2.93807 D53 1.23593 -0.00008 0.00000 -0.00020 -0.00020 1.23573 D54 -1.90412 -0.00009 0.00000 -0.00022 -0.00022 -1.90435 D55 -2.95825 -0.00006 0.00000 -0.00016 -0.00016 -2.95842 D56 0.18488 -0.00007 0.00000 -0.00018 -0.00018 0.18469 D57 -0.88725 -0.00002 0.00000 -0.00006 -0.00006 -0.88731 D58 2.25588 -0.00003 0.00000 -0.00008 -0.00008 2.25580 D59 -3.13718 -0.00001 0.00000 -0.00002 -0.00002 -3.13720 D60 0.00730 -0.00001 0.00000 -0.00002 -0.00002 0.00728 D61 0.00296 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.13932 0.00001 0.00000 0.00002 0.00002 3.13934 D64 -0.00602 0.00001 0.00000 0.00003 0.00003 -0.00599 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13707 0.00000 0.00000 0.00001 0.00001 3.13708 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13605 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00315 D71 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D76 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13953 0.00000 0.00000 -0.00001 -0.00001 -3.13954 D81 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D82 0.00123 0.00000 0.00000 0.00000 0.00000 0.00122 Item Value Threshold Converged? Maximum Force 0.019357 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029011 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.302755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353835 0.681277 0.324941 2 6 0 0.443309 -0.178460 0.949820 3 6 0 1.520882 0.095211 1.983862 4 1 0 2.427238 0.434828 1.453960 5 6 0 1.905183 -1.228264 2.689084 6 1 0 2.207930 -1.986519 1.954957 7 1 0 2.736061 -1.091490 3.387881 8 1 0 1.058920 -1.642690 3.251106 9 14 0 1.133481 1.446892 3.299760 10 6 0 -0.409417 0.966892 4.284874 11 1 0 -0.681631 1.747892 5.004511 12 1 0 -1.258621 0.824922 3.606851 13 1 0 -0.275610 0.032394 4.841699 14 6 0 0.889260 3.173815 2.548651 15 1 0 0.907607 3.925604 3.346914 16 1 0 1.682276 3.432259 1.836899 17 1 0 -0.069352 3.271266 2.028209 18 6 0 2.637560 1.558685 4.453048 19 6 0 3.849165 2.111444 3.994005 20 6 0 4.971444 2.201209 4.818195 21 6 0 4.909030 1.739458 6.134577 22 6 0 3.720457 1.189995 6.616128 23 6 0 2.602739 1.101897 5.782930 24 1 0 1.687205 0.671433 6.182032 25 1 0 3.662272 0.830377 7.640629 26 1 0 5.780805 1.809208 6.780253 27 1 0 5.893144 2.632756 4.435373 28 1 0 3.923089 2.483635 2.973408 29 6 0 -1.373651 0.295030 -0.709307 30 1 0 -2.380624 0.630067 -0.424752 31 1 0 -1.154200 0.758234 -1.681451 32 1 0 -1.407322 -0.790475 -0.853901 33 1 0 -0.271149 1.747132 0.530893 34 1 0 0.320227 -1.235284 0.695372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.571003 1.518322 0.000000 4 H 3.011609 2.136880 1.103457 0.000000 5 C 3.786645 2.502839 1.548099 2.136340 0.000000 6 H 4.041872 2.719056 2.192366 2.482341 1.097975 7 H 4.698059 3.469074 2.203676 2.482955 1.094250 8 H 3.994890 2.796223 2.199913 3.068894 1.097168 9 Si 3.412891 2.939443 1.925801 2.470842 2.850423 10 C 3.970610 3.627886 3.127385 4.042744 3.566879 11 H 4.810769 4.627833 4.087388 4.898532 4.572780 12 H 3.407376 3.311066 3.300335 4.286336 3.881691 13 H 4.563800 3.963335 3.376175 4.352484 3.313437 14 C 3.564116 3.740706 3.193077 3.326526 4.519970 15 H 4.609687 4.775455 4.111682 4.251832 5.290582 16 H 3.741613 3.919087 3.344180 3.112267 4.743035 17 H 3.112892 3.650528 3.552202 3.822055 4.957955 18 C 5.172964 4.483862 3.079871 3.209645 3.378614 19 C 5.759568 5.109852 3.677877 3.359278 4.078669 20 C 7.131488 6.413358 4.937110 4.572873 5.069157 21 C 7.910080 7.106530 5.604599 5.456145 5.449944 22 C 7.512502 6.687258 5.243527 5.375005 4.956296 23 C 6.221567 5.446228 4.076365 4.383579 3.935495 24 H 6.202537 5.444781 4.240793 4.791482 3.982091 25 H 8.346894 7.493090 6.093031 6.321126 5.642974 26 H 8.976475 8.150683 6.640038 6.442417 6.401902 27 H 7.728433 7.053561 5.618338 5.072694 5.819007 28 H 5.343684 4.826026 3.529075 2.957009 4.234499 29 C 1.502956 2.505641 3.958712 4.375617 4.961878 30 H 2.161605 3.243110 4.616194 5.165580 5.614046 31 H 2.161507 3.217611 4.585867 4.770963 5.692765 32 H 2.159989 2.655712 4.172734 4.640198 4.870019 33 H 1.088715 2.096152 2.837488 3.139345 4.271673 34 H 2.065136 1.093970 2.207260 2.793605 2.546964 6 7 8 9 10 6 H 0.000000 7 H 1.770105 0.000000 8 H 1.765912 1.770687 0.000000 9 Si 3.840735 3.003233 3.090865 0.000000 10 C 4.582756 3.864656 3.167745 1.892455 0.000000 11 H 5.620958 4.728235 4.195235 2.508268 1.096330 12 H 4.759195 4.435997 3.403919 2.490644 1.095910 13 H 4.310134 3.528012 2.667745 2.522681 1.096013 14 C 5.359143 4.723114 4.870416 1.898966 3.093791 15 H 6.211408 5.340052 5.571174 2.489429 3.371691 16 H 5.445495 4.896970 5.305060 2.526425 4.055342 17 H 5.730243 5.362153 5.188009 2.528238 3.243196 18 C 4.358155 2.857920 3.766374 1.898637 3.108467 19 C 4.862579 3.444586 4.736126 2.880720 4.419290 20 C 5.776869 4.229019 5.704312 4.195783 5.546317 21 C 6.216757 4.503376 5.880193 4.730385 5.683672 22 C 5.839906 4.073793 5.141134 4.213874 4.747670 23 C 4.934325 3.250382 4.040578 2.905834 3.366820 24 H 5.020361 3.466306 3.786850 3.035694 2.842943 25 H 6.509752 4.757868 5.671103 5.061424 5.278103 26 H 7.103271 5.403027 6.831301 5.817450 6.727202 27 H 6.408664 4.993438 6.561376 5.034906 6.520738 28 H 4.895027 3.789767 5.030620 2.993869 4.773998 29 C 5.013132 5.966499 5.035577 4.866735 5.130594 30 H 5.793477 6.609115 5.523389 5.185377 5.116610 31 H 5.662248 6.652348 5.915442 5.524509 6.016251 32 H 4.731834 5.937250 4.864124 5.358581 5.521880 33 H 4.702547 5.026277 4.545276 3.119255 3.836700 34 H 2.390467 3.620295 2.691361 3.826002 4.273931 11 12 13 14 15 11 H 0.000000 12 H 1.771510 0.000000 13 H 1.770394 1.766142 0.000000 14 C 3.245336 3.354174 4.059990 0.000000 15 H 3.164764 3.791351 4.334913 1.096698 0.000000 16 H 4.296384 4.310431 4.941783 1.096475 1.767384 17 H 3.399106 3.145007 4.295178 1.095123 1.766802 18 C 3.370006 4.053972 3.311672 3.048266 3.133461 19 C 4.656330 5.281526 4.696255 3.461029 3.516059 20 C 5.674281 6.494246 5.677665 4.770851 4.653276 21 C 5.703736 6.727978 5.609464 5.574477 5.344313 22 C 4.720904 5.829258 4.522963 5.338126 5.107195 23 C 3.436616 4.440961 3.211642 4.205879 4.096458 24 H 2.855994 3.915739 2.461201 4.483313 4.385806 25 H 5.163375 6.362907 4.896703 6.253762 5.966959 26 H 6.702245 7.784139 6.602668 6.610281 6.325742 27 H 6.658421 7.423104 6.706751 5.375065 5.264198 28 H 5.086270 5.477472 5.208471 3.140205 3.363319 29 C 5.936111 4.350085 5.664656 4.901271 5.902383 30 H 5.797673 4.189354 5.702964 5.099405 5.991536 31 H 6.775310 5.289753 6.621951 5.282473 6.290289 32 H 6.425801 4.746570 5.864958 5.706772 6.726599 33 H 4.492410 3.359627 4.639330 2.730077 3.750357 34 H 5.335892 3.900503 4.376535 4.816493 5.831849 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.356648 4.017481 0.000000 19 C 3.330626 4.534790 1.408634 0.000000 20 C 4.606760 5.859920 2.448098 1.395298 0.000000 21 C 5.634497 6.632720 2.831924 2.417381 1.396413 22 C 5.658883 6.304232 2.446939 2.782295 2.412485 23 C 4.674292 5.093541 1.406575 2.402710 2.783876 24 H 5.148045 5.205657 2.163279 3.396346 3.871239 25 H 6.661340 7.168138 3.426534 3.869616 3.399888 26 H 6.623367 7.677491 3.919009 3.403786 2.158333 27 H 5.012254 6.461695 3.428231 2.155092 1.087344 28 H 2.685663 4.177721 2.167360 1.088857 2.140573 29 C 5.065970 4.248902 6.658569 7.259360 8.628269 30 H 5.429043 4.281931 7.059564 7.780114 9.165691 31 H 5.251170 4.610184 7.256049 7.686068 9.047159 32 H 5.883664 5.156982 7.074131 7.717123 9.044971 33 H 2.891569 2.146080 4.886655 5.394707 6.787630 34 H 4.994419 4.715636 5.224598 5.876647 7.102181 21 22 23 24 25 21 C 0.000000 22 C 1.395173 0.000000 23 C 2.418495 1.396880 0.000000 24 H 3.394567 2.142769 1.087559 0.000000 25 H 2.156160 1.087342 2.155778 2.460418 0.000000 26 H 1.087085 2.157636 3.405150 4.290683 2.487275 27 H 2.157256 3.399680 3.871202 4.958581 4.301049 28 H 3.393945 3.870914 3.397931 4.310281 4.958249 29 C 9.401978 8.967323 7.655837 7.549905 9.765682 30 H 9.868870 9.333312 7.974450 7.758772 10.080034 31 H 9.940616 9.633198 8.363592 8.361548 10.493082 32 H 9.753752 9.274573 7.981803 7.824169 10.024219 33 H 7.631224 7.298863 6.021582 6.076812 8.176832 34 H 7.713051 7.245612 6.046117 5.967214 7.979525 26 27 28 29 30 26 H 0.000000 27 H 2.487833 0.000000 28 H 4.289292 2.457783 0.000000 29 C 10.467687 9.205379 6.812329 0.000000 30 H 10.950407 9.802389 7.397298 1.098734 0.000000 31 H 10.990872 9.518111 7.100957 1.098990 1.760635 32 H 10.803139 9.643222 7.333578 1.095611 1.774662 33 H 8.699684 7.350361 4.909170 2.205041 2.571182 34 H 8.724255 7.746403 5.656892 2.680337 3.468258 31 32 33 34 31 H 0.000000 32 H 1.774094 0.000000 33 H 2.579179 3.106122 0.000000 34 H 3.434725 2.362737 3.044928 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2651044 0.3029420 0.2989467 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6489582079 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000294 -0.000738 Rot= 1.000000 0.000062 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937192112 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005006467 0.006695290 -0.005786228 2 6 0.004334133 -0.006539863 0.006433080 3 6 0.001560352 -0.001743465 -0.000350844 4 1 -0.000472402 0.001351727 0.000086302 5 6 0.000117368 0.000054671 0.000060077 6 1 -0.000016753 0.000009053 -0.000000429 7 1 0.000017731 -0.000032435 0.000012818 8 1 -0.000001157 -0.000002915 0.000014039 9 14 0.000056932 -0.000046859 0.000026686 10 6 -0.000017553 -0.000022758 -0.000038887 11 1 0.000054912 -0.000056118 0.000074338 12 1 -0.000048144 0.000101920 0.000017457 13 1 -0.000034192 -0.000058993 -0.000096011 14 6 -0.000025036 0.000006027 -0.000006647 15 1 0.000042548 0.000010978 -0.000004015 16 1 -0.000030162 -0.000021170 -0.000032178 17 1 -0.000018939 0.000034122 0.000043647 18 6 -0.000030814 0.000018313 0.000040691 19 6 0.000015618 -0.000059952 -0.000015432 20 6 -0.000005151 0.000004101 0.000004905 21 6 -0.000005040 -0.000000860 0.000001052 22 6 -0.000000530 0.000002895 -0.000001319 23 6 -0.000026229 0.000087665 0.000024899 24 1 0.000002028 -0.000011819 -0.000003439 25 1 -0.000000592 -0.000003004 0.000000344 26 1 -0.000002097 0.000001414 0.000002334 27 1 -0.000001822 0.000002816 0.000002833 28 1 -0.000000568 -0.000001336 0.000001736 29 6 -0.000486346 0.000328615 -0.000412372 30 1 -0.000020325 -0.000044381 -0.000052759 31 1 -0.000070312 0.000000007 0.000001497 32 1 0.000050665 0.000004120 0.000007197 33 1 -0.000229011 0.000343497 -0.000214243 34 1 0.000297353 -0.000411303 0.000158875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006695290 RMS 0.001452135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011234250 RMS 0.000864508 Search for a local minimum. Step number 137 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845634 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05737 0.00028 0.00000 0.00124 0.00124 2.05861 R4 2.86921 0.00065 0.00000 0.00287 0.00287 2.87209 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08523 -0.00002 0.00000 -0.00007 -0.00007 2.08516 R7 2.92548 0.00005 0.00000 0.00022 0.00022 2.92570 R8 3.63924 0.00002 0.00000 0.00011 0.00011 3.63934 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07482 R10 2.06783 0.00002 0.00000 0.00008 0.00008 2.06791 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57622 0.00002 0.00000 0.00009 0.00009 3.57631 R13 3.58853 0.00003 0.00000 0.00015 0.00015 3.58868 R14 3.58790 0.00000 0.00000 -0.00001 -0.00001 3.58789 R15 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07176 R16 2.07097 0.00001 0.00000 0.00005 0.00005 2.07103 R17 2.07116 -0.00001 0.00000 -0.00002 -0.00002 2.07114 R18 2.07246 0.00000 0.00000 0.00002 0.00002 2.07248 R19 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R20 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65804 -0.00001 0.00000 -0.00003 -0.00003 2.65802 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 R25 2.63884 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R33 2.07679 -0.00002 0.00000 -0.00008 -0.00008 2.07671 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17061 0.00048 0.00000 0.00213 0.00213 2.17274 A2 2.09323 0.00014 0.00000 0.00064 0.00064 2.09387 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25173 0.00027 0.00000 0.00121 0.00121 2.25294 A5 2.03560 0.00029 0.00000 0.00131 0.00131 2.03691 A6 1.99586 -0.00057 0.00000 -0.00252 -0.00252 1.99334 A7 1.88743 -0.00003 0.00000 -0.00017 -0.00017 1.88726 A8 1.90957 0.00020 0.00000 0.00027 0.00027 1.90984 A9 2.03655 -0.00005 0.00000 0.00031 0.00031 2.03686 A10 1.85249 0.00039 0.00000 0.00003 0.00003 1.85251 A11 1.85182 -0.00034 0.00000 0.00005 0.00005 1.85188 A12 1.91634 -0.00013 0.00000 -0.00051 -0.00051 1.91583 A13 1.93291 -0.00002 0.00000 -0.00008 -0.00008 1.93283 A14 1.95255 0.00005 0.00000 0.00024 0.00024 1.95279 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87962 -0.00001 0.00000 -0.00006 -0.00006 1.87956 A17 1.86954 0.00000 0.00000 0.00000 0.00000 1.86955 A18 1.88153 -0.00002 0.00000 -0.00010 -0.00010 1.88143 A19 1.91949 0.00000 0.00000 -0.00002 -0.00002 1.91947 A20 1.97566 0.00003 0.00000 0.00012 0.00012 1.97578 A21 1.87237 -0.00001 0.00000 -0.00002 -0.00002 1.87235 A22 1.90890 -0.00001 0.00000 -0.00005 -0.00005 1.90886 A23 1.92261 0.00001 0.00000 0.00003 0.00003 1.92264 A24 1.86356 -0.00001 0.00000 -0.00006 -0.00006 1.86350 A25 1.94275 0.00001 0.00000 0.00003 0.00003 1.94278 A26 1.92043 0.00003 0.00000 0.00012 0.00012 1.92055 A27 1.96188 -0.00001 0.00000 -0.00006 -0.00006 1.96182 A28 1.88178 -0.00002 0.00000 -0.00007 -0.00007 1.88170 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87388 -0.00001 0.00000 -0.00003 -0.00003 1.87385 A31 1.91064 0.00001 0.00000 0.00003 0.00003 1.91067 A32 1.95853 -0.00001 0.00000 -0.00005 -0.00005 1.95848 A33 1.96219 0.00003 0.00000 0.00013 0.00013 1.96231 A34 1.87424 0.00000 0.00000 -0.00001 -0.00001 1.87424 A35 1.87503 -0.00002 0.00000 -0.00007 -0.00007 1.87496 A36 1.87929 -0.00001 0.00000 -0.00004 -0.00004 1.87925 A37 2.10196 0.00000 0.00000 0.00002 0.00002 2.10198 A38 2.13599 0.00000 0.00000 -0.00001 -0.00001 2.13597 A39 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 A40 2.12302 0.00000 0.00000 0.00000 0.00000 2.12301 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09366 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 0.00001 0.00001 2.12194 A53 2.09018 0.00000 0.00000 -0.00001 -0.00001 2.09017 A54 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88402 -0.00001 0.00000 -0.00005 -0.00005 1.88397 A60 1.88282 -0.00001 0.00000 -0.00002 -0.00002 1.88280 D1 3.11872 -0.00029 0.00000 -0.00006 -0.00006 3.11866 D2 -0.02205 0.00029 0.00000 0.00005 0.00005 -0.02199 D3 0.00865 -0.00030 0.00000 -0.00007 -0.00007 0.00857 D4 -3.13212 0.00029 0.00000 0.00004 0.00004 -3.13209 D5 2.14786 -0.00005 0.00000 -0.00021 -0.00021 2.14765 D6 -2.06275 -0.00002 0.00000 -0.00008 -0.00008 -2.06283 D7 0.04165 -0.00004 0.00000 -0.00016 -0.00016 0.04149 D8 -1.02404 -0.00003 0.00000 -0.00014 -0.00014 -1.02418 D9 1.04854 0.00000 0.00000 -0.00002 -0.00002 1.04852 D10 -3.13025 -0.00002 0.00000 -0.00009 -0.00009 -3.13034 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87650 0.00055 0.00000 -0.00008 -0.00008 2.87642 D13 0.68816 0.00060 0.00000 0.00014 0.00014 0.68830 D14 1.74452 0.00052 0.00000 -0.00011 -0.00011 1.74441 D15 -0.26590 -0.00002 0.00000 -0.00018 -0.00018 -0.26609 D16 -2.45424 0.00002 0.00000 0.00004 0.00004 -2.45421 D17 0.96548 0.00008 0.00000 -0.00016 -0.00016 0.96533 D18 3.06254 0.00009 0.00000 -0.00012 -0.00012 3.06242 D19 -1.11333 0.00009 0.00000 -0.00010 -0.00010 -1.11343 D20 -1.06721 -0.00019 0.00000 -0.00010 -0.00010 -1.06731 D21 1.02985 -0.00018 0.00000 -0.00007 -0.00007 1.02979 D22 3.13716 -0.00018 0.00000 -0.00004 -0.00004 3.13712 D23 -3.06159 0.00007 0.00000 0.00007 0.00007 -3.06152 D24 -0.96453 0.00007 0.00000 0.00010 0.00010 -0.96443 D25 1.14278 0.00008 0.00000 0.00013 0.00013 1.14291 D26 1.04250 0.00011 0.00000 -0.00012 -0.00012 1.04238 D27 -1.09847 0.00011 0.00000 -0.00013 -0.00013 -1.09860 D28 3.13353 0.00011 0.00000 -0.00011 -0.00011 3.13342 D29 -3.13725 -0.00022 0.00000 -0.00010 -0.00010 -3.13735 D30 1.00497 -0.00022 0.00000 -0.00011 -0.00011 1.00485 D31 -1.04621 -0.00022 0.00000 -0.00009 -0.00009 -1.04631 D32 -1.14244 -0.00001 0.00000 -0.00029 -0.00029 -1.14273 D33 2.99977 -0.00001 0.00000 -0.00030 -0.00030 2.99947 D34 0.94859 0.00000 0.00000 -0.00028 -0.00028 0.94831 D35 -3.08800 -0.00008 0.00000 -0.00037 -0.00037 -3.08837 D36 -1.00299 -0.00008 0.00000 -0.00037 -0.00037 -1.00336 D37 1.08445 -0.00008 0.00000 -0.00036 -0.00036 1.08410 D38 -0.90815 -0.00006 0.00000 -0.00026 -0.00026 -0.90841 D39 1.17686 -0.00006 0.00000 -0.00026 -0.00026 1.17660 D40 -3.01887 -0.00006 0.00000 -0.00025 -0.00025 -3.01913 D41 1.13496 -0.00008 0.00000 -0.00035 -0.00035 1.13462 D42 -3.06322 -0.00008 0.00000 -0.00034 -0.00034 -3.06356 D43 -0.97577 -0.00008 0.00000 -0.00034 -0.00034 -0.97610 D44 -2.91193 0.00004 0.00000 0.00016 0.00016 -2.91177 D45 -0.83277 0.00003 0.00000 0.00014 0.00014 -0.83263 D46 1.28879 0.00003 0.00000 0.00015 0.00015 1.28894 D47 1.22441 0.00003 0.00000 0.00014 0.00014 1.22455 D48 -2.97961 0.00003 0.00000 0.00012 0.00012 -2.97949 D49 -0.85805 0.00003 0.00000 0.00012 0.00012 -0.85792 D50 -0.85560 0.00004 0.00000 0.00016 0.00016 -0.85544 D51 1.22356 0.00003 0.00000 0.00014 0.00014 1.22370 D52 -2.93807 0.00003 0.00000 0.00015 0.00015 -2.93791 D53 1.23573 -0.00005 0.00000 -0.00020 -0.00020 1.23553 D54 -1.90435 -0.00005 0.00000 -0.00024 -0.00024 -1.90458 D55 -2.95842 -0.00005 0.00000 -0.00022 -0.00022 -2.95864 D56 0.18469 -0.00006 0.00000 -0.00026 -0.00026 0.18443 D57 -0.88731 -0.00007 0.00000 -0.00030 -0.00030 -0.88761 D58 2.25580 -0.00007 0.00000 -0.00033 -0.00033 2.25546 D59 -3.13720 -0.00001 0.00000 -0.00003 -0.00003 -3.13723 D60 0.00728 -0.00001 0.00000 -0.00004 -0.00004 0.00724 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13934 0.00001 0.00000 0.00003 0.00003 3.13938 D64 -0.00599 0.00001 0.00000 0.00005 0.00005 -0.00594 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13708 0.00000 0.00000 0.00001 0.00001 3.13709 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13937 0.00000 0.00000 0.00000 0.00000 3.13938 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D76 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13882 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D81 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D82 0.00122 0.00000 0.00000 -0.00001 -0.00001 0.00122 Item Value Threshold Converged? Maximum Force 0.011234 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029053 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-3.712442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366749 0.689155 0.312404 2 6 0 0.447306 -0.184930 0.952212 3 6 0 1.525133 0.091299 1.987542 4 1 0 2.431403 0.430895 1.457555 5 6 0 1.910314 -1.230776 2.695160 6 1 0 2.214002 -1.989900 1.962364 7 1 0 2.740777 -1.092373 3.394192 8 1 0 1.064124 -1.645037 3.257472 9 14 0 1.136301 1.444241 3.301805 10 6 0 -0.406746 0.964312 4.286809 11 1 0 -0.679587 1.745745 5.005731 12 1 0 -1.255755 0.821368 3.608697 13 1 0 -0.272637 0.030336 4.844409 14 6 0 0.891266 3.170329 2.548843 15 1 0 0.908966 3.922967 3.346332 16 1 0 1.684348 3.428468 1.837063 17 1 0 -0.067226 3.266821 2.028012 18 6 0 2.639841 1.558261 4.455567 19 6 0 3.851354 2.111046 3.996348 20 6 0 4.973218 2.202453 4.820916 21 6 0 4.910461 1.742374 6.137860 22 6 0 3.721966 1.192927 6.619588 23 6 0 2.604670 1.103181 5.786010 24 1 0 1.689183 0.672753 6.185259 25 1 0 3.663512 0.834600 7.644525 26 1 0 5.781913 1.813405 6.783832 27 1 0 5.894868 2.633976 4.437944 28 1 0 3.925537 2.481953 2.975305 29 6 0 -1.386933 0.301635 -0.723052 30 1 0 -2.394308 0.636294 -0.439536 31 1 0 -1.167460 0.764086 -1.695503 32 1 0 -1.419886 -0.784003 -0.866710 33 1 0 -0.286523 1.756356 0.515801 34 1 0 0.327223 -1.243590 0.700657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596678 1.519842 0.000000 4 H 3.034423 2.138048 1.103421 0.000000 5 C 3.814273 2.504407 1.548215 2.136435 0.000000 6 H 4.069396 2.720210 2.192388 2.482407 1.097946 7 H 4.725249 3.470839 2.203981 2.483268 1.094290 8 H 4.021104 2.797607 2.200026 3.068982 1.097199 9 Si 3.430137 2.941003 1.925858 2.470914 2.850058 10 C 3.984119 3.629008 3.127449 4.042809 3.566584 11 H 4.820951 4.629083 4.087474 4.898637 4.572308 12 H 3.416630 3.312094 3.300679 4.286609 3.881989 13 H 4.580608 3.964071 3.376001 4.352363 3.312846 14 C 3.569382 3.742205 3.193317 3.326775 4.519911 15 H 4.614077 4.777003 4.111892 4.252042 5.290349 16 H 3.746387 3.920444 3.344353 3.112485 4.742990 17 H 3.110850 3.651941 3.552631 3.822439 4.958239 18 C 5.192372 4.485468 3.079886 3.209747 3.377865 19 C 5.778028 5.111341 3.677769 3.359262 4.077806 20 C 7.150664 6.414853 4.937030 4.572903 5.068262 21 C 7.930583 7.108107 5.604607 5.456277 5.449099 22 C 7.533389 6.688874 5.243616 5.375205 4.955558 23 C 6.241884 5.447849 4.076477 4.383779 3.934824 24 H 6.222343 5.446343 4.240970 4.791719 3.981597 25 H 8.368044 7.494696 6.093161 6.321366 5.642313 26 H 8.997186 8.152249 6.640047 6.442553 6.401060 27 H 7.746629 7.054962 5.618208 5.072660 5.818099 28 H 5.359934 4.827345 3.528859 2.956830 4.233671 29 C 1.504366 2.531342 3.983930 4.399028 4.990420 30 H 2.163146 3.268966 4.642170 5.189280 5.642874 31 H 2.162971 3.243223 4.611673 4.796312 5.721022 32 H 2.160927 2.674654 4.193572 4.659465 4.896607 33 H 1.089369 2.120743 2.867148 3.167155 4.301007 34 H 2.089938 1.094742 2.207485 2.793630 2.546445 6 7 8 9 10 6 H 0.000000 7 H 1.770077 0.000000 8 H 1.765915 1.770677 0.000000 9 Si 3.840425 3.002880 3.090439 0.000000 10 C 4.582437 3.864404 3.167285 1.892501 0.000000 11 H 5.620497 4.727670 4.194561 2.508330 1.096326 12 H 4.759502 4.436292 3.404167 2.490800 1.095939 13 H 4.309398 3.527644 2.666866 2.522670 1.096000 14 C 5.359250 4.722916 4.870297 1.899046 3.093845 15 H 6.211319 5.339613 5.570875 2.489528 3.371830 16 H 5.445636 4.896805 5.304970 2.526457 4.055367 17 H 5.730744 5.362267 5.188245 2.528404 3.243299 18 C 4.357390 2.857021 3.765559 1.898630 3.108529 19 C 4.861663 3.443526 4.735267 2.880717 4.419365 20 C 5.775847 4.227909 5.703381 4.195773 5.546376 21 C 6.215747 4.502336 5.879242 4.730366 5.683701 22 C 5.839013 4.072900 5.140233 4.213846 4.747672 23 C 4.933562 3.249581 4.039739 2.905805 3.366827 24 H 5.019760 3.465772 3.786130 3.035650 2.842893 25 H 6.508904 4.757100 5.670242 5.061390 5.278076 26 H 7.102230 5.402011 6.830342 5.817430 6.727228 27 H 6.407612 4.992333 6.560454 5.034902 6.520810 28 H 4.894167 3.788791 5.029847 2.993875 4.774093 29 C 5.042751 5.994410 5.063772 4.885872 5.147680 30 H 5.822589 6.637383 5.552755 5.207266 5.137736 31 H 5.691988 6.680251 5.942711 5.544639 6.033807 32 H 4.760567 5.963346 4.890866 5.373611 5.535505 33 H 4.730709 5.056178 4.572799 3.143830 3.855164 34 H 2.389314 3.619839 2.691001 3.826880 4.274812 11 12 13 14 15 11 H 0.000000 12 H 1.771481 0.000000 13 H 1.770385 1.766136 0.000000 14 C 3.245508 3.354193 4.060032 0.000000 15 H 3.165027 3.791407 4.335090 1.096707 0.000000 16 H 4.296534 4.310436 4.941784 1.096469 1.767383 17 H 3.399334 3.145061 4.295245 1.095118 1.766761 18 C 3.369931 4.054117 3.311840 3.048258 3.133395 19 C 4.656363 5.281676 4.696367 3.461137 3.516138 20 C 5.674235 6.494380 5.677821 4.770894 4.653248 21 C 5.703539 6.728085 5.609687 5.574408 5.344116 22 C 4.720573 5.829342 4.523244 5.337972 5.106887 23 C 3.436287 4.441058 3.211932 4.205723 4.096174 24 H 2.855463 3.915790 2.461568 4.483088 4.385446 25 H 5.162937 6.362960 4.897015 6.253555 5.966574 26 H 6.702029 7.784239 6.602899 6.610204 6.325525 27 H 6.658437 7.423247 6.706883 5.375165 5.264251 28 H 5.086433 5.477638 5.208517 3.140467 3.363612 29 C 5.950189 4.364789 5.684354 4.911711 5.911437 30 H 5.815676 4.209364 5.726146 5.113389 6.003885 31 H 6.790303 5.305244 6.641502 5.295548 6.301601 32 H 6.436866 4.757460 5.881855 5.713508 6.732670 33 H 4.507115 3.373369 4.660063 2.742220 3.759695 34 H 5.336989 3.902123 4.376459 4.818363 5.833638 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356666 4.017513 0.000000 19 C 3.330770 4.534912 1.408622 0.000000 20 C 4.606860 5.859972 2.448083 1.395295 0.000000 21 C 5.634499 6.632658 2.831911 2.417374 1.396407 22 C 5.658806 6.304092 2.446927 2.782278 2.412467 23 C 4.674200 5.093419 1.406561 2.402686 2.783851 24 H 5.147893 5.205465 2.163263 3.396321 3.871215 25 H 6.661221 7.167937 3.426520 3.869599 3.399871 26 H 6.623367 7.677413 3.918996 3.403780 2.158329 27 H 5.012413 6.461797 3.428217 2.155090 1.087344 28 H 2.685967 4.177983 2.167348 1.088855 2.140569 29 C 5.075829 4.254681 6.679230 7.279173 8.648712 30 H 5.441927 4.292293 7.081999 7.801298 9.187255 31 H 5.264101 4.619390 7.277494 7.707137 9.068657 32 H 5.889955 5.159291 7.091842 7.734120 9.063101 33 H 2.902761 2.148576 4.911681 5.418675 6.811600 34 H 4.996132 4.718185 5.224741 5.876620 7.101902 21 22 23 24 25 21 C 0.000000 22 C 1.395160 0.000000 23 C 2.418477 1.396874 0.000000 24 H 3.394549 2.142763 1.087559 0.000000 25 H 2.156149 1.087342 2.155773 2.460412 0.000000 26 H 1.087086 2.157626 3.405134 4.290666 2.487263 27 H 2.157250 3.399661 3.871178 4.958557 4.301031 28 H 3.393936 3.870895 3.397906 4.310254 4.958230 29 C 9.423641 8.989417 7.677452 7.571326 9.788125 30 H 9.891672 9.356809 7.997824 7.782296 10.103888 31 H 9.962918 9.655627 8.385523 8.383028 10.515673 32 H 9.773427 9.294706 8.001076 7.843387 10.044996 33 H 7.656133 7.324046 6.046548 6.100849 8.201898 34 H 7.712666 7.245318 6.046066 5.967257 7.979160 26 27 28 29 30 26 H 0.000000 27 H 2.487828 0.000000 28 H 4.289285 2.457781 0.000000 29 C 10.489572 9.224984 6.830372 0.000000 30 H 10.973296 9.822982 7.416741 1.098718 0.000000 31 H 11.013355 9.538980 7.120824 1.098950 1.760381 32 H 10.823273 9.660619 7.348545 1.095597 1.774603 33 H 8.724528 7.373128 4.931238 2.204966 2.570985 34 H 8.723754 7.746064 5.656992 2.711642 3.498676 31 32 33 34 31 H 0.000000 32 H 1.774034 0.000000 33 H 2.578859 3.106328 0.000000 34 H 3.465029 2.391705 3.067659 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2643843 0.3019846 0.2979931 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5595948788 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936966984 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011303668 -0.011117672 0.007124064 2 6 -0.011988856 0.011402333 -0.006464121 3 6 0.000508033 -0.001314864 -0.001235684 4 1 -0.000459313 0.001415434 0.000061126 5 6 -0.000109950 -0.000062962 -0.000107527 6 1 0.000003114 -0.000022003 -0.000010705 7 1 -0.000002698 0.000052645 -0.000052796 8 1 0.000021597 0.000021519 -0.000002615 9 14 -0.000160238 0.000096636 -0.000030883 10 6 -0.000027788 -0.000036852 -0.000057096 11 1 0.000074966 -0.000049853 0.000083909 12 1 0.000012187 0.000098986 -0.000001915 13 1 -0.000036816 -0.000066775 -0.000076658 14 6 -0.000001478 -0.000039522 -0.000040689 15 1 0.000047172 -0.000007642 -0.000001311 16 1 -0.000023790 -0.000014969 -0.000034101 17 1 -0.000026606 -0.000022828 0.000032440 18 6 -0.000025914 0.000003248 0.000026988 19 6 0.000025305 -0.000060748 -0.000023967 20 6 0.000000283 0.000008602 0.000000224 21 6 0.000003790 0.000001823 0.000002703 22 6 -0.000004234 0.000000977 0.000007193 23 6 -0.000035848 0.000077150 0.000037427 24 1 0.000002024 -0.000011240 -0.000004273 25 1 -0.000001199 -0.000002738 0.000000117 26 1 -0.000001991 0.000001466 0.000001791 27 1 -0.000002364 0.000003166 0.000002680 28 1 -0.000000682 0.000000889 -0.000000579 29 6 0.000826795 -0.000565844 0.000723994 30 1 0.000026381 0.000010073 0.000122465 31 1 0.000084089 0.000064625 0.000014188 32 1 -0.000028502 0.000000652 -0.000071395 33 1 0.000462789 -0.000579252 0.000302530 34 1 -0.000463928 0.000715540 -0.000327524 ------------------------------------------------------------------- Cartesian Forces: Max 0.011988856 RMS 0.002478467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019356972 RMS 0.001477655 Search for a local minimum. Step number 138 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847143 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84018 R3 2.05861 -0.00048 0.00000 -0.00123 -0.00123 2.05738 R4 2.87209 -0.00111 0.00000 -0.00287 -0.00287 2.86921 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08516 0.00003 0.00000 0.00007 0.00007 2.08523 R7 2.92570 -0.00009 0.00000 -0.00023 -0.00023 2.92548 R8 3.63934 -0.00004 0.00000 -0.00011 -0.00011 3.63924 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06791 -0.00003 0.00000 -0.00008 -0.00008 2.06783 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57631 -0.00004 0.00000 -0.00009 -0.00009 3.57622 R13 3.58868 -0.00006 0.00000 -0.00015 -0.00015 3.58853 R14 3.58789 0.00000 0.00000 0.00001 0.00001 3.58790 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07176 R16 2.07103 -0.00002 0.00000 -0.00006 -0.00006 2.07097 R17 2.07114 0.00001 0.00000 0.00003 0.00003 2.07117 R18 2.07248 -0.00001 0.00000 -0.00002 -0.00002 2.07246 R19 2.07203 0.00000 0.00000 0.00001 0.00001 2.07204 R20 2.06947 0.00000 0.00000 0.00001 0.00001 2.06948 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65802 0.00001 0.00000 0.00002 0.00002 2.65804 R23 2.63672 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05764 0.00000 0.00000 0.00001 0.00001 2.05764 R25 2.63883 0.00001 0.00000 0.00001 0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 0.00001 0.00000 0.00003 0.00003 2.07631 R33 2.07671 0.00003 0.00000 0.00008 0.00008 2.07679 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17274 -0.00082 0.00000 -0.00212 -0.00212 2.17061 A2 2.09387 -0.00025 0.00000 -0.00064 -0.00064 2.09323 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25294 -0.00047 0.00000 -0.00122 -0.00122 2.25172 A5 2.03691 -0.00051 0.00000 -0.00131 -0.00131 2.03560 A6 1.99334 0.00098 0.00000 0.00253 0.00253 1.99586 A7 1.88726 0.00007 0.00000 0.00016 0.00016 1.88742 A8 1.90984 0.00004 0.00000 -0.00026 -0.00026 1.90958 A9 2.03686 -0.00025 0.00000 -0.00034 -0.00034 2.03653 A10 1.85251 0.00038 0.00000 -0.00001 -0.00001 1.85250 A11 1.85188 -0.00038 0.00000 -0.00007 -0.00007 1.85181 A12 1.91583 0.00020 0.00000 0.00054 0.00054 1.91637 A13 1.93283 0.00003 0.00000 0.00008 0.00008 1.93292 A14 1.95279 -0.00009 0.00000 -0.00024 -0.00024 1.95255 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87956 0.00002 0.00000 0.00006 0.00006 1.87962 A17 1.86955 0.00000 0.00000 -0.00001 -0.00001 1.86954 A18 1.88143 0.00004 0.00000 0.00010 0.00010 1.88153 A19 1.91947 0.00002 0.00000 0.00004 0.00004 1.91951 A20 1.97578 -0.00006 0.00000 -0.00016 -0.00016 1.97562 A21 1.87235 0.00001 0.00000 0.00003 0.00003 1.87238 A22 1.90886 0.00003 0.00000 0.00007 0.00007 1.90893 A23 1.92264 -0.00002 0.00000 -0.00005 -0.00005 1.92259 A24 1.86350 0.00002 0.00000 0.00006 0.00006 1.86356 A25 1.94278 -0.00001 0.00000 -0.00002 -0.00002 1.94276 A26 1.92055 -0.00004 0.00000 -0.00011 -0.00011 1.92045 A27 1.96182 0.00001 0.00000 0.00003 0.00003 1.96185 A28 1.88170 0.00003 0.00000 0.00007 0.00007 1.88177 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87385 0.00001 0.00000 0.00003 0.00003 1.87389 A31 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91066 A32 1.95848 0.00001 0.00000 0.00002 0.00002 1.95850 A33 1.96231 -0.00005 0.00000 -0.00012 -0.00012 1.96219 A34 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A35 1.87496 0.00003 0.00000 0.00007 0.00007 1.87503 A36 1.87925 0.00001 0.00000 0.00004 0.00004 1.87929 A37 2.10198 0.00000 0.00000 -0.00001 -0.00001 2.10197 A38 2.13597 0.00000 0.00000 0.00000 0.00000 2.13598 A39 2.04523 0.00000 0.00000 0.00001 0.00001 2.04524 A40 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 -0.00001 -0.00001 2.12193 A53 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A54 2.07107 0.00000 0.00000 0.00001 0.00001 2.07107 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88397 0.00002 0.00000 0.00005 0.00005 1.88402 A60 1.88280 0.00001 0.00000 0.00003 0.00003 1.88283 D1 3.11866 -0.00026 0.00000 0.00005 0.00005 3.11871 D2 -0.02199 0.00028 0.00000 -0.00001 -0.00001 -0.02200 D3 0.00857 -0.00027 0.00000 0.00003 0.00003 0.00860 D4 -3.13209 0.00027 0.00000 -0.00002 -0.00002 -3.13211 D5 2.14765 0.00000 0.00000 0.00001 0.00001 2.14766 D6 -2.06283 -0.00005 0.00000 -0.00012 -0.00012 -2.06295 D7 0.04149 -0.00002 0.00000 -0.00004 -0.00004 0.04145 D8 -1.02418 -0.00001 0.00000 -0.00003 -0.00003 -1.02421 D9 1.04852 -0.00006 0.00000 -0.00015 -0.00015 1.04837 D10 -3.13034 -0.00003 0.00000 -0.00007 -0.00007 -3.13042 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87642 0.00059 0.00000 0.00006 0.00006 2.87648 D13 0.68830 0.00049 0.00000 -0.00019 -0.00019 0.68811 D14 1.74441 0.00057 0.00000 0.00005 0.00005 1.74446 D15 -0.26609 0.00006 0.00000 0.00011 0.00011 -0.26598 D16 -2.45421 -0.00004 0.00000 -0.00014 -0.00014 -2.45435 D17 0.96533 0.00015 0.00000 0.00010 0.00010 0.96542 D18 3.06242 0.00014 0.00000 0.00007 0.00007 3.06249 D19 -1.11343 0.00013 0.00000 0.00004 0.00004 -1.11339 D20 -1.06731 -0.00015 0.00000 0.00004 0.00004 -1.06727 D21 1.02979 -0.00016 0.00000 0.00001 0.00001 1.02980 D22 3.13712 -0.00017 0.00000 -0.00002 -0.00002 3.13711 D23 -3.06152 0.00000 0.00000 -0.00013 -0.00013 -3.06165 D24 -0.96443 -0.00001 0.00000 -0.00016 -0.00016 -0.96459 D25 1.14291 -0.00002 0.00000 -0.00019 -0.00019 1.14272 D26 1.04238 0.00011 0.00000 -0.00008 -0.00008 1.04230 D27 -1.09860 0.00010 0.00000 -0.00009 -0.00009 -1.09869 D28 3.13342 0.00010 0.00000 -0.00010 -0.00010 3.13333 D29 -3.13735 -0.00025 0.00000 -0.00014 -0.00014 -3.13749 D30 1.00485 -0.00026 0.00000 -0.00015 -0.00015 1.00470 D31 -1.04631 -0.00026 0.00000 -0.00016 -0.00016 -1.04647 D32 -1.14273 0.00009 0.00000 0.00007 0.00007 -1.14265 D33 2.99947 0.00008 0.00000 0.00006 0.00006 2.99954 D34 0.94831 0.00008 0.00000 0.00006 0.00006 0.94837 D35 -3.08837 -0.00005 0.00000 -0.00013 -0.00013 -3.08850 D36 -1.00336 -0.00005 0.00000 -0.00012 -0.00012 -1.00348 D37 1.08410 -0.00005 0.00000 -0.00013 -0.00013 1.08397 D38 -0.90841 -0.00010 0.00000 -0.00025 -0.00025 -0.90866 D39 1.17660 -0.00010 0.00000 -0.00025 -0.00025 1.17636 D40 -3.01913 -0.00010 0.00000 -0.00026 -0.00026 -3.01938 D41 1.13462 -0.00006 0.00000 -0.00016 -0.00016 1.13446 D42 -3.06356 -0.00006 0.00000 -0.00015 -0.00015 -3.06371 D43 -0.97610 -0.00006 0.00000 -0.00016 -0.00016 -0.97627 D44 -2.91177 0.00003 0.00000 0.00007 0.00007 -2.91170 D45 -0.83263 0.00003 0.00000 0.00008 0.00008 -0.83254 D46 1.28894 0.00002 0.00000 0.00006 0.00006 1.28900 D47 1.22455 0.00003 0.00000 0.00008 0.00008 1.22463 D48 -2.97949 0.00004 0.00000 0.00009 0.00009 -2.97940 D49 -0.85792 0.00003 0.00000 0.00007 0.00007 -0.85786 D50 -0.85544 0.00002 0.00000 0.00006 0.00006 -0.85538 D51 1.22370 0.00003 0.00000 0.00007 0.00007 1.22377 D52 -2.93791 0.00002 0.00000 0.00005 0.00005 -2.93787 D53 1.23553 -0.00008 0.00000 -0.00020 -0.00020 1.23533 D54 -1.90458 -0.00009 0.00000 -0.00022 -0.00022 -1.90481 D55 -2.95864 -0.00006 0.00000 -0.00016 -0.00016 -2.95880 D56 0.18443 -0.00007 0.00000 -0.00018 -0.00018 0.18425 D57 -0.88761 -0.00002 0.00000 -0.00006 -0.00006 -0.88767 D58 2.25546 -0.00003 0.00000 -0.00008 -0.00008 2.25538 D59 -3.13723 -0.00001 0.00000 -0.00002 -0.00002 -3.13725 D60 0.00724 -0.00001 0.00000 -0.00002 -0.00002 0.00722 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13938 0.00001 0.00000 0.00002 0.00002 3.13940 D64 -0.00594 0.00001 0.00000 0.00003 0.00003 -0.00592 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13709 0.00000 0.00000 0.00001 0.00001 3.13709 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D76 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00118 0.00000 0.00000 0.00000 0.00000 0.00117 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13955 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D81 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D82 0.00122 0.00000 0.00000 0.00000 0.00000 0.00121 Item Value Threshold Converged? Maximum Force 0.019357 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.029001 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.296339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354032 0.681233 0.325077 2 6 0 0.443332 -0.178431 0.949777 3 6 0 1.520993 0.095334 1.983703 4 1 0 2.427218 0.435147 1.453699 5 6 0 1.905598 -1.228118 2.688794 6 1 0 2.208315 -1.986300 1.954579 7 1 0 2.736579 -1.091261 3.387450 8 1 0 1.059492 -1.642685 3.250948 9 14 0 1.133523 1.446909 3.299691 10 6 0 -0.409399 0.966843 4.284732 11 1 0 -0.681353 1.747569 5.004766 12 1 0 -1.258710 0.825392 3.606735 13 1 0 -0.275748 0.032051 4.841103 14 6 0 0.889353 3.173865 2.548632 15 1 0 0.907887 3.925659 3.346885 16 1 0 1.682300 3.432219 1.836771 17 1 0 -0.069319 3.271409 2.028315 18 6 0 2.637541 1.558641 4.453059 19 6 0 3.849311 2.111008 3.993979 20 6 0 4.971523 2.200772 4.818258 21 6 0 4.908874 1.739416 6.134768 22 6 0 3.720135 1.190345 6.616356 23 6 0 2.602483 1.102245 5.783068 24 1 0 1.686818 0.672079 6.182190 25 1 0 3.661770 0.831032 7.640953 26 1 0 5.780597 1.809166 6.780514 27 1 0 5.893357 2.632008 4.435407 28 1 0 3.923419 2.482887 2.973280 29 6 0 -1.373909 0.294921 -0.709084 30 1 0 -2.380936 0.629585 -0.424276 31 1 0 -1.154768 0.758419 -1.681156 32 1 0 -1.407279 -0.790561 -0.853924 33 1 0 -0.271518 1.747080 0.531147 34 1 0 0.320429 -1.235248 0.695213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570999 1.518323 0.000000 4 H 3.011593 2.136870 1.103458 0.000000 5 C 3.786648 2.502847 1.548096 2.136351 0.000000 6 H 4.041860 2.719041 2.192365 2.482379 1.097975 7 H 4.698057 3.469076 2.203670 2.482945 1.094249 8 H 3.994917 2.796262 2.199910 3.068902 1.097168 9 Si 3.412830 2.939420 1.925802 2.470829 2.850451 10 C 3.970328 3.627772 3.127407 4.042752 3.567083 11 H 4.810789 4.627886 4.087423 4.898544 4.572828 12 H 3.407126 3.311199 3.300601 4.286481 3.882314 13 H 4.563119 3.962802 3.375947 4.352357 3.313417 14 C 3.564185 3.740743 3.193034 3.326332 4.519940 15 H 4.609779 4.775509 4.111636 4.251611 5.290551 16 H 3.741629 3.919004 3.344011 3.111927 4.742842 17 H 3.113052 3.650678 3.552258 3.821945 4.958052 18 C 5.172967 4.483855 3.079881 3.209772 3.378520 19 C 5.759617 5.109734 3.677664 3.359149 4.078148 20 C 7.131564 6.413288 4.936975 4.572874 5.068708 21 C 7.910147 7.106569 5.604648 5.456385 5.449831 22 C 7.512537 6.687384 5.243734 5.375406 4.956537 23 C 6.221567 5.446353 4.076599 4.383968 3.935832 24 H 6.202493 5.444977 4.241158 4.791968 3.982767 25 H 8.346924 7.493276 6.093328 6.321626 5.643414 26 H 8.976556 8.150732 6.640093 6.442673 6.401788 27 H 7.728531 7.053435 5.618107 5.072564 5.818372 28 H 5.343737 4.825783 3.528643 2.956516 4.233686 29 C 1.502956 2.505643 3.958712 4.375598 4.961893 30 H 2.161606 3.243055 4.616150 5.165553 5.613968 31 H 2.161506 3.217673 4.585910 4.771000 5.692857 32 H 2.159989 2.655711 4.172735 4.640134 4.870057 33 H 1.088716 2.096152 2.837478 3.139338 4.271659 34 H 2.065138 1.093970 2.207263 2.793578 2.546993 6 7 8 9 10 6 H 0.000000 7 H 1.770107 0.000000 8 H 1.765910 1.770684 0.000000 9 Si 3.840760 3.003298 3.090865 0.000000 10 C 4.582913 3.864981 3.167962 1.892453 0.000000 11 H 5.620996 4.728311 4.195264 2.508276 1.096331 12 H 4.759779 4.436663 3.404710 2.490650 1.095909 13 H 4.310027 3.528321 2.667620 2.522661 1.096014 14 C 5.359092 4.723046 4.870457 1.898969 3.093824 15 H 6.211352 5.339967 5.571234 2.489446 3.371854 16 H 5.445267 4.896732 5.304945 2.526410 4.055342 17 H 5.730320 5.362202 5.188195 2.528246 3.243162 18 C 4.358124 2.857851 3.766138 1.898634 3.108441 19 C 4.862094 3.443919 4.735546 2.880723 4.419306 20 C 5.776465 4.228436 5.703736 4.195783 5.546310 21 C 6.216748 4.503260 5.879861 4.730379 5.683619 22 C 5.840278 4.074180 5.141114 4.213864 4.747575 23 C 4.934755 3.250913 4.040680 2.905821 3.366716 24 H 5.021119 3.467266 3.787327 3.035671 2.842773 25 H 6.510357 4.758516 5.671267 5.061412 5.277980 26 H 7.103268 5.402907 6.830955 5.817444 6.727145 27 H 6.408027 4.992614 6.560655 5.034911 6.520752 28 H 4.894177 3.788755 5.029863 2.993879 4.774056 29 C 5.013122 5.966507 5.035634 4.866680 5.130298 30 H 5.793361 6.609049 5.523317 5.185304 5.116196 31 H 5.662365 6.652418 5.915564 5.524413 6.015882 32 H 4.731807 5.937275 4.864262 5.358589 5.521777 33 H 4.702537 5.026260 4.545262 3.119147 3.836298 34 H 2.390438 3.620311 2.691468 3.826016 4.273932 11 12 13 14 15 11 H 0.000000 12 H 1.771508 0.000000 13 H 1.770396 1.766145 0.000000 14 C 3.245617 3.353964 4.060034 0.000000 15 H 3.165174 3.791216 4.335189 1.096697 0.000000 16 H 4.296637 4.310204 4.941772 1.096476 1.767383 17 H 3.399402 3.144687 4.295094 1.095124 1.766805 18 C 3.369737 4.053972 3.311843 3.048271 3.133385 19 C 4.656253 5.281538 4.696360 3.461221 3.516201 20 C 5.674080 6.494248 5.677828 4.770978 4.653313 21 C 5.703297 6.727962 5.609720 5.574456 5.344142 22 C 4.720255 5.829228 4.523300 5.337982 5.106870 23 C 3.435954 4.440933 3.211982 4.205711 4.096134 24 H 2.855038 3.915687 2.461669 4.483038 4.385371 25 H 5.162580 6.362866 4.897099 6.253551 5.966541 26 H 6.701781 7.784120 6.602936 6.610257 6.325556 27 H 6.658319 7.423114 6.706879 5.375276 5.264345 28 H 5.086408 5.477500 5.208489 3.140595 3.363719 29 C 5.936152 4.349824 5.663888 4.901366 5.902520 30 H 5.797669 4.188888 5.702024 5.099640 5.991837 31 H 6.775256 5.289337 6.621190 5.282416 6.290243 32 H 6.425988 4.746669 5.864332 5.706889 6.726777 33 H 4.492352 3.359062 4.638649 2.730125 3.750411 34 H 5.336010 3.900882 4.376057 4.816546 5.831932 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.356747 4.017469 0.000000 19 C 3.330928 4.534979 1.408635 0.000000 20 C 4.607030 5.860046 2.448096 1.395297 0.000000 21 C 5.634638 6.632674 2.831921 2.417381 1.396414 22 C 5.658905 6.304039 2.446938 2.782296 2.412486 23 C 4.674268 5.093327 1.406574 2.402712 2.783877 24 H 5.147919 5.205307 2.163275 3.396346 3.871240 25 H 6.661307 7.167857 3.426533 3.869617 3.399890 26 H 6.623514 7.677439 3.919006 3.403785 2.158333 27 H 5.012609 6.461922 3.428231 2.155092 1.087344 28 H 2.686169 4.178120 2.167362 1.088857 2.140573 29 C 5.066008 4.249093 6.658562 7.259408 8.628342 30 H 5.429271 4.282290 7.059508 7.780204 9.165776 31 H 5.251092 4.610151 7.256071 7.686186 9.047332 32 H 5.883639 5.157232 7.074135 7.717059 9.044935 33 H 2.891670 2.146154 4.886668 5.394894 6.787830 34 H 4.994307 4.715827 5.224579 5.876418 7.102000 21 22 23 24 25 21 C 0.000000 22 C 1.395172 0.000000 23 C 2.418495 1.396880 0.000000 24 H 3.394569 2.142773 1.087559 0.000000 25 H 2.156160 1.087342 2.155779 2.460425 0.000000 26 H 1.087085 2.157636 3.405149 4.290686 2.487274 27 H 2.157257 3.399680 3.871203 4.958583 4.301049 28 H 3.393947 3.870916 3.397933 4.310280 4.958251 29 C 9.402033 8.967337 7.655815 7.549831 9.765685 30 H 9.868845 9.333167 7.974271 7.758468 10.079821 31 H 9.940763 9.633273 8.363599 8.361476 10.493142 32 H 9.753788 9.274667 7.981890 7.824299 10.024358 33 H 7.631322 7.298836 6.021492 6.076594 8.176750 34 H 7.713054 7.245787 6.046314 5.967565 7.979810 26 27 28 29 30 26 H 0.000000 27 H 2.487833 0.000000 28 H 4.289293 2.457785 0.000000 29 C 10.467759 9.205483 6.812392 0.000000 30 H 10.950390 9.802558 7.397500 1.098735 0.000000 31 H 10.991052 9.518337 7.101095 1.098990 1.760635 32 H 10.803184 9.643147 7.333437 1.095611 1.774661 33 H 8.699801 7.350648 4.909473 2.205041 2.571239 34 H 8.724264 7.746111 5.656470 2.680345 3.468174 31 32 33 34 31 H 0.000000 32 H 1.774095 0.000000 33 H 2.579121 3.106123 0.000000 34 H 3.434828 2.362741 3.044930 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2651682 0.3029404 0.2989465 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6504554069 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000294 -0.000738 Rot= 1.000000 0.000062 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937192748 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005009854 0.006694455 -0.005782906 2 6 0.004339512 -0.006539209 0.006427860 3 6 0.001558058 -0.001740765 -0.000350403 4 1 -0.000471732 0.001349577 0.000086652 5 6 0.000117110 0.000054527 0.000059930 6 1 -0.000016574 0.000009122 -0.000000445 7 1 0.000017685 -0.000032396 0.000012885 8 1 -0.000001154 -0.000002996 0.000013895 9 14 0.000057270 -0.000047371 0.000026645 10 6 -0.000017257 -0.000022599 -0.000038344 11 1 0.000054372 -0.000055815 0.000073673 12 1 -0.000047913 0.000101037 0.000017400 13 1 -0.000033910 -0.000058517 -0.000095327 14 6 -0.000025062 0.000006057 -0.000006522 15 1 0.000041897 0.000010899 -0.000003913 16 1 -0.000029881 -0.000020882 -0.000031689 17 1 -0.000018729 0.000033904 0.000043174 18 6 -0.000030821 0.000019216 0.000040605 19 6 0.000015516 -0.000059703 -0.000015345 20 6 -0.000005133 0.000004032 0.000004875 21 6 -0.000005049 -0.000000814 0.000001054 22 6 -0.000000486 0.000002793 -0.000001356 23 6 -0.000025801 0.000086481 0.000024470 24 1 0.000001967 -0.000011615 -0.000003351 25 1 -0.000000578 -0.000003007 0.000000340 26 1 -0.000002082 0.000001395 0.000002313 27 1 -0.000001847 0.000002887 0.000002841 28 1 -0.000000652 -0.000001122 0.000001811 29 6 -0.000486303 0.000328584 -0.000412400 30 1 -0.000020226 -0.000043989 -0.000052959 31 1 -0.000070078 -0.000000381 0.000001373 32 1 0.000050364 0.000004095 0.000007498 33 1 -0.000229446 0.000343446 -0.000213792 34 1 0.000296818 -0.000411326 0.000159457 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694455 RMS 0.001451901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011233830 RMS 0.000864443 Search for a local minimum. Step number 139 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845616 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84018 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05738 0.00028 0.00000 0.00124 0.00124 2.05861 R4 2.86921 0.00065 0.00000 0.00287 0.00287 2.87209 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08523 -0.00002 0.00000 -0.00007 -0.00007 2.08516 R7 2.92548 0.00005 0.00000 0.00022 0.00022 2.92570 R8 3.63924 0.00002 0.00000 0.00011 0.00011 3.63935 R9 2.07487 -0.00001 0.00000 -0.00005 -0.00005 2.07482 R10 2.06783 0.00002 0.00000 0.00008 0.00008 2.06791 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07341 R12 3.57622 0.00002 0.00000 0.00009 0.00009 3.57631 R13 3.58853 0.00003 0.00000 0.00015 0.00015 3.58868 R14 3.58790 0.00000 0.00000 -0.00001 -0.00001 3.58789 R15 2.07176 0.00000 0.00000 -0.00001 -0.00001 2.07176 R16 2.07097 0.00001 0.00000 0.00005 0.00005 2.07102 R17 2.07117 -0.00001 0.00000 -0.00002 -0.00002 2.07114 R18 2.07246 0.00000 0.00000 0.00002 0.00002 2.07247 R19 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R20 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65804 -0.00001 0.00000 -0.00003 -0.00003 2.65801 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 R25 2.63884 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R33 2.07679 -0.00002 0.00000 -0.00008 -0.00008 2.07671 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17061 0.00048 0.00000 0.00213 0.00213 2.17274 A2 2.09323 0.00014 0.00000 0.00064 0.00064 2.09387 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25172 0.00027 0.00000 0.00121 0.00121 2.25293 A5 2.03560 0.00029 0.00000 0.00131 0.00131 2.03691 A6 1.99586 -0.00057 0.00000 -0.00252 -0.00252 1.99334 A7 1.88742 -0.00003 0.00000 -0.00017 -0.00017 1.88724 A8 1.90958 0.00020 0.00000 0.00027 0.00027 1.90985 A9 2.03653 -0.00005 0.00000 0.00031 0.00031 2.03684 A10 1.85250 0.00039 0.00000 0.00003 0.00003 1.85253 A11 1.85181 -0.00034 0.00000 0.00005 0.00005 1.85186 A12 1.91637 -0.00013 0.00000 -0.00051 -0.00051 1.91586 A13 1.93292 -0.00002 0.00000 -0.00008 -0.00008 1.93284 A14 1.95255 0.00005 0.00000 0.00024 0.00024 1.95279 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87962 -0.00001 0.00000 -0.00006 -0.00006 1.87957 A17 1.86954 0.00000 0.00000 0.00000 0.00000 1.86954 A18 1.88153 -0.00002 0.00000 -0.00010 -0.00010 1.88142 A19 1.91951 0.00000 0.00000 -0.00002 -0.00002 1.91949 A20 1.97562 0.00003 0.00000 0.00012 0.00012 1.97574 A21 1.87238 -0.00001 0.00000 -0.00002 -0.00002 1.87236 A22 1.90893 -0.00001 0.00000 -0.00005 -0.00005 1.90889 A23 1.92259 0.00001 0.00000 0.00003 0.00003 1.92262 A24 1.86356 -0.00001 0.00000 -0.00006 -0.00006 1.86350 A25 1.94276 0.00001 0.00000 0.00003 0.00003 1.94279 A26 1.92045 0.00003 0.00000 0.00012 0.00012 1.92056 A27 1.96185 -0.00001 0.00000 -0.00006 -0.00006 1.96180 A28 1.88177 -0.00002 0.00000 -0.00007 -0.00007 1.88170 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87389 -0.00001 0.00000 -0.00003 -0.00003 1.87386 A31 1.91066 0.00001 0.00000 0.00003 0.00003 1.91069 A32 1.95850 -0.00001 0.00000 -0.00005 -0.00005 1.95846 A33 1.96219 0.00003 0.00000 0.00013 0.00013 1.96232 A34 1.87424 0.00000 0.00000 -0.00001 -0.00001 1.87424 A35 1.87503 -0.00002 0.00000 -0.00007 -0.00007 1.87496 A36 1.87929 -0.00001 0.00000 -0.00004 -0.00004 1.87925 A37 2.10197 0.00000 0.00000 0.00002 0.00002 2.10199 A38 2.13598 0.00000 0.00000 -0.00001 -0.00001 2.13596 A39 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A40 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12193 0.00000 0.00000 0.00001 0.00001 2.12194 A53 2.09017 0.00000 0.00000 -0.00001 -0.00001 2.09017 A54 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88402 -0.00001 0.00000 -0.00005 -0.00005 1.88397 A60 1.88283 -0.00001 0.00000 -0.00002 -0.00002 1.88280 D1 3.11871 -0.00029 0.00000 -0.00006 -0.00006 3.11865 D2 -0.02200 0.00029 0.00000 0.00005 0.00005 -0.02195 D3 0.00860 -0.00030 0.00000 -0.00007 -0.00007 0.00853 D4 -3.13211 0.00029 0.00000 0.00004 0.00004 -3.13207 D5 2.14766 -0.00005 0.00000 -0.00021 -0.00021 2.14745 D6 -2.06295 -0.00002 0.00000 -0.00008 -0.00008 -2.06303 D7 0.04145 -0.00003 0.00000 -0.00015 -0.00015 0.04130 D8 -1.02421 -0.00003 0.00000 -0.00014 -0.00014 -1.02435 D9 1.04837 0.00000 0.00000 -0.00002 -0.00002 1.04835 D10 -3.13042 -0.00002 0.00000 -0.00009 -0.00009 -3.13051 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87648 0.00055 0.00000 -0.00008 -0.00008 2.87640 D13 0.68811 0.00060 0.00000 0.00014 0.00014 0.68825 D14 1.74446 0.00052 0.00000 -0.00010 -0.00010 1.74436 D15 -0.26598 -0.00002 0.00000 -0.00018 -0.00018 -0.26616 D16 -2.45435 0.00002 0.00000 0.00004 0.00004 -2.45431 D17 0.96542 0.00008 0.00000 -0.00016 -0.00016 0.96526 D18 3.06249 0.00009 0.00000 -0.00012 -0.00012 3.06236 D19 -1.11339 0.00009 0.00000 -0.00010 -0.00010 -1.11349 D20 -1.06727 -0.00019 0.00000 -0.00010 -0.00010 -1.06737 D21 1.02980 -0.00018 0.00000 -0.00007 -0.00007 1.02973 D22 3.13711 -0.00017 0.00000 -0.00004 -0.00004 3.13706 D23 -3.06165 0.00007 0.00000 0.00007 0.00007 -3.06159 D24 -0.96459 0.00007 0.00000 0.00010 0.00010 -0.96449 D25 1.14272 0.00008 0.00000 0.00013 0.00013 1.14284 D26 1.04230 0.00011 0.00000 -0.00012 -0.00012 1.04219 D27 -1.09869 0.00011 0.00000 -0.00013 -0.00013 -1.09882 D28 3.13333 0.00011 0.00000 -0.00011 -0.00011 3.13322 D29 -3.13749 -0.00022 0.00000 -0.00010 -0.00010 -3.13759 D30 1.00470 -0.00022 0.00000 -0.00011 -0.00011 1.00459 D31 -1.04647 -0.00022 0.00000 -0.00009 -0.00009 -1.04656 D32 -1.14265 -0.00001 0.00000 -0.00029 -0.00029 -1.14294 D33 2.99954 -0.00001 0.00000 -0.00030 -0.00030 2.99924 D34 0.94837 0.00000 0.00000 -0.00028 -0.00028 0.94809 D35 -3.08850 -0.00008 0.00000 -0.00037 -0.00037 -3.08886 D36 -1.00348 -0.00008 0.00000 -0.00036 -0.00036 -1.00384 D37 1.08397 -0.00008 0.00000 -0.00036 -0.00036 1.08361 D38 -0.90866 -0.00006 0.00000 -0.00026 -0.00026 -0.90892 D39 1.17636 -0.00006 0.00000 -0.00026 -0.00026 1.17610 D40 -3.01938 -0.00006 0.00000 -0.00025 -0.00025 -3.01963 D41 1.13446 -0.00008 0.00000 -0.00034 -0.00034 1.13411 D42 -3.06371 -0.00008 0.00000 -0.00034 -0.00034 -3.06405 D43 -0.97627 -0.00007 0.00000 -0.00033 -0.00033 -0.97660 D44 -2.91170 0.00004 0.00000 0.00016 0.00016 -2.91154 D45 -0.83254 0.00003 0.00000 0.00014 0.00014 -0.83241 D46 1.28900 0.00003 0.00000 0.00015 0.00015 1.28915 D47 1.22463 0.00003 0.00000 0.00014 0.00014 1.22476 D48 -2.97940 0.00003 0.00000 0.00012 0.00012 -2.97929 D49 -0.85786 0.00003 0.00000 0.00012 0.00012 -0.85773 D50 -0.85538 0.00004 0.00000 0.00016 0.00016 -0.85522 D51 1.22377 0.00003 0.00000 0.00014 0.00014 1.22391 D52 -2.93787 0.00003 0.00000 0.00015 0.00015 -2.93772 D53 1.23533 -0.00004 0.00000 -0.00020 -0.00020 1.23513 D54 -1.90481 -0.00005 0.00000 -0.00023 -0.00023 -1.90504 D55 -2.95880 -0.00005 0.00000 -0.00022 -0.00022 -2.95902 D56 0.18425 -0.00006 0.00000 -0.00026 -0.00026 0.18399 D57 -0.88767 -0.00007 0.00000 -0.00030 -0.00030 -0.88797 D58 2.25538 -0.00007 0.00000 -0.00033 -0.00033 2.25505 D59 -3.13725 -0.00001 0.00000 -0.00003 -0.00003 -3.13729 D60 0.00722 -0.00001 0.00000 -0.00003 -0.00003 0.00719 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13940 0.00001 0.00000 0.00003 0.00003 3.13943 D64 -0.00592 0.00001 0.00000 0.00004 0.00004 -0.00587 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13709 0.00000 0.00000 0.00001 0.00001 3.13710 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D76 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13883 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13955 0.00000 0.00000 -0.00001 -0.00001 -3.13956 D81 3.13912 0.00000 0.00000 0.00000 0.00000 3.13913 D82 0.00121 0.00000 0.00000 -0.00001 -0.00001 0.00120 Item Value Threshold Converged? Maximum Force 0.011234 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029051 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-3.707202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366947 0.689111 0.312542 2 6 0 0.447331 -0.184900 0.952168 3 6 0 1.525245 0.091422 1.987384 4 1 0 2.431384 0.431212 1.457295 5 6 0 1.910727 -1.230631 2.694871 6 1 0 2.214387 -1.989682 1.961988 7 1 0 2.741293 -1.092146 3.393763 8 1 0 1.064693 -1.645032 3.257314 9 14 0 1.136344 1.444258 3.301736 10 6 0 -0.406729 0.964262 4.286666 11 1 0 -0.679311 1.745423 5.005983 12 1 0 -1.255842 0.821835 3.608579 13 1 0 -0.272774 0.029993 4.843815 14 6 0 0.891358 3.170379 2.548823 15 1 0 0.909242 3.923022 3.346303 16 1 0 1.684372 3.428430 1.836935 17 1 0 -0.067193 3.266963 2.028115 18 6 0 2.639822 1.558218 4.455578 19 6 0 3.851499 2.110613 3.996322 20 6 0 4.973298 2.202018 4.820979 21 6 0 4.910305 1.742331 6.138050 22 6 0 3.721646 1.193275 6.619814 23 6 0 2.604416 1.103527 5.786146 24 1 0 1.688798 0.673395 6.185414 25 1 0 3.663012 0.835249 7.644846 26 1 0 5.781706 1.813363 6.784091 27 1 0 5.895080 2.633233 4.437979 28 1 0 3.925866 2.481212 2.975180 29 6 0 -1.387193 0.301525 -0.722827 30 1 0 -2.394620 0.635816 -0.439059 31 1 0 -1.168027 0.764268 -1.695208 32 1 0 -1.419848 -0.784089 -0.866730 33 1 0 -0.286892 1.756304 0.516056 34 1 0 0.327425 -1.243553 0.700499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596674 1.519843 0.000000 4 H 3.034407 2.138039 1.103422 0.000000 5 C 3.814275 2.504414 1.548211 2.136445 0.000000 6 H 4.069384 2.720195 2.192386 2.482445 1.097946 7 H 4.725246 3.470841 2.203975 2.483258 1.094289 8 H 4.021131 2.797645 2.200023 3.068990 1.097199 9 Si 3.430074 2.940980 1.925859 2.470902 2.850086 10 C 3.983836 3.628893 3.127470 4.042816 3.566787 11 H 4.820970 4.629134 4.087508 4.898648 4.572355 12 H 3.416374 3.312225 3.300943 4.286752 3.882608 13 H 4.579928 3.963540 3.375773 4.352237 3.312825 14 C 3.569450 3.742240 3.193275 3.326582 4.519882 15 H 4.614167 4.777056 4.111846 4.251823 5.290319 16 H 3.746405 3.920361 3.344185 3.112148 4.742798 17 H 3.111007 3.652089 3.552686 3.822330 4.958335 18 C 5.192374 4.485461 3.079895 3.209874 3.377773 19 C 5.778078 5.111224 3.677557 3.359133 4.077289 20 C 7.150741 6.414783 4.936896 4.572904 5.067815 21 C 7.930649 7.108145 5.604655 5.456514 5.448986 22 C 7.533421 6.688999 5.243821 5.375603 4.955797 23 C 6.241881 5.447972 4.076710 4.384165 3.935160 24 H 6.222295 5.446537 4.241332 4.792201 3.982268 25 H 8.368070 7.494881 6.093456 6.321862 5.642749 26 H 8.997267 8.152296 6.640101 6.442807 6.400946 27 H 7.746729 7.054836 5.617978 5.072530 5.817468 28 H 5.359991 4.827103 3.528429 2.956340 4.232863 29 C 1.504366 2.531344 3.983928 4.399010 4.990435 30 H 2.163147 3.268910 4.642126 5.189252 5.642797 31 H 2.162970 3.243286 4.611715 4.796349 5.721113 32 H 2.160926 2.674654 4.193573 4.659403 4.896644 33 H 1.089370 2.120743 2.867138 3.167147 4.300993 34 H 2.089941 1.094742 2.207488 2.793604 2.546474 6 7 8 9 10 6 H 0.000000 7 H 1.770080 0.000000 8 H 1.765914 1.770674 0.000000 9 Si 3.840449 3.002945 3.090440 0.000000 10 C 4.582593 3.864728 3.167500 1.892499 0.000000 11 H 5.620534 4.727745 4.194588 2.508337 1.096326 12 H 4.760082 4.436953 3.404953 2.490806 1.095938 13 H 4.309291 3.527951 2.666741 2.522650 1.096001 14 C 5.359199 4.722849 4.870337 1.899050 3.093877 15 H 6.211264 5.339529 5.570934 2.489545 3.371991 16 H 5.445410 4.896570 5.304855 2.526443 4.055367 17 H 5.730820 5.362315 5.188429 2.528412 3.243265 18 C 4.357360 2.856952 3.765326 1.898627 3.108502 19 C 4.861180 3.442862 4.734690 2.880720 4.419380 20 C 5.775445 4.227329 5.702809 4.195774 5.546369 21 C 6.215738 4.502220 5.878911 4.730360 5.683649 22 C 5.839382 4.073284 5.140212 4.213836 4.747578 23 C 4.933990 3.250109 4.039840 2.905792 3.366724 24 H 5.020513 3.466726 3.786605 3.035627 2.842724 25 H 6.509503 4.757744 5.670405 5.061378 5.277955 26 H 7.102225 5.401891 6.829997 5.817425 6.727171 27 H 6.406979 4.991513 6.559737 5.034906 6.520824 28 H 4.893323 3.787784 5.029094 2.993885 4.774150 29 C 5.042741 5.994417 5.063829 4.885815 5.147383 30 H 5.822474 6.637317 5.552683 5.207191 5.137321 31 H 5.692103 6.680320 5.942831 5.544544 6.033439 32 H 4.760541 5.963370 4.891002 5.373617 5.535397 33 H 4.730700 5.056161 4.572785 3.143722 3.854762 34 H 2.389286 3.619855 2.691106 3.826893 4.274812 11 12 13 14 15 11 H 0.000000 12 H 1.771479 0.000000 13 H 1.770387 1.766139 0.000000 14 C 3.245787 3.353984 4.060076 0.000000 15 H 3.165435 3.791271 4.335364 1.096706 0.000000 16 H 4.296786 4.310211 4.941773 1.096470 1.767382 17 H 3.399628 3.144742 4.295161 1.095119 1.766764 18 C 3.369664 4.054117 3.312011 3.048262 3.133321 19 C 4.656288 5.281688 4.696472 3.461328 3.516280 20 C 5.674036 6.494382 5.677982 4.771022 4.653286 21 C 5.703103 6.728068 5.609942 5.574388 5.343947 22 C 4.719929 5.829312 4.523580 5.337830 5.106565 23 C 3.435629 4.441029 3.212271 4.205557 4.095853 24 H 2.854512 3.915739 2.462035 4.482815 4.385013 25 H 5.162148 6.362920 4.897409 6.253347 5.966160 26 H 6.701569 7.784221 6.603167 6.610181 6.325343 27 H 6.658336 7.423257 6.707010 5.375376 5.264398 28 H 5.086570 5.477666 5.208536 3.140855 3.364011 29 C 5.950228 4.364523 5.683588 4.911804 5.911571 30 H 5.815669 4.208895 5.725209 5.113619 6.004181 31 H 6.790248 5.304827 6.640743 5.295492 6.301556 32 H 6.437047 4.757550 5.881227 5.713623 6.732845 33 H 4.507057 3.372803 4.659384 2.742267 3.759748 34 H 5.337104 3.902498 4.375983 4.818414 5.833719 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356764 4.017501 0.000000 19 C 3.331071 4.535100 1.408622 0.000000 20 C 4.607129 5.860098 2.448082 1.395294 0.000000 21 C 5.634639 6.632613 2.831908 2.417374 1.396408 22 C 5.658827 6.303902 2.446925 2.782279 2.412468 23 C 4.674177 5.093207 1.406560 2.402688 2.783852 24 H 5.147767 5.205116 2.163260 3.396321 3.871216 25 H 6.661188 7.167658 3.426519 3.869600 3.399872 26 H 6.623514 7.677362 3.918993 3.403779 2.158329 27 H 5.012766 6.462024 3.428217 2.155090 1.087344 28 H 2.686469 4.178380 2.167350 1.088855 2.140570 29 C 5.075867 4.254869 6.679223 7.279222 8.648787 30 H 5.442152 4.292645 7.081942 7.801387 9.187339 31 H 5.264026 4.619357 7.277516 7.707257 9.068830 32 H 5.889932 5.159537 7.091846 7.734059 9.063066 33 H 2.902862 2.148647 4.911693 5.418862 6.811800 34 H 4.996020 4.718373 5.224722 5.876392 7.101721 21 22 23 24 25 21 C 0.000000 22 C 1.395160 0.000000 23 C 2.418477 1.396874 0.000000 24 H 3.394551 2.142766 1.087559 0.000000 25 H 2.156148 1.087342 2.155774 2.460418 0.000000 26 H 1.087086 2.157625 3.405134 4.290669 2.487262 27 H 2.157250 3.399662 3.871179 4.958559 4.301032 28 H 3.393937 3.870897 3.397908 4.310253 4.958233 29 C 9.423696 8.989429 7.677428 7.571249 9.788125 30 H 9.891646 9.356663 7.997643 7.781989 10.103673 31 H 9.963064 9.655699 8.385528 8.382953 10.515730 32 H 9.773462 9.294797 8.001159 7.843511 10.045130 33 H 7.656231 7.324018 6.046457 6.100628 8.201813 34 H 7.712668 7.245491 6.046261 5.967605 7.979443 26 27 28 29 30 26 H 0.000000 27 H 2.487827 0.000000 28 H 4.289286 2.457783 0.000000 29 C 10.489643 9.225090 6.830438 0.000000 30 H 10.973278 9.823151 7.416943 1.098719 0.000000 31 H 11.013533 9.539208 7.120966 1.098949 1.760381 32 H 10.823317 9.660548 7.348408 1.095597 1.774602 33 H 8.724644 7.373415 4.931542 2.204966 2.571042 34 H 8.723761 7.745773 5.656573 2.711649 3.498592 31 32 33 34 31 H 0.000000 32 H 1.774035 0.000000 33 H 2.578802 3.106329 0.000000 34 H 3.465131 2.391710 3.067661 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2644481 0.3019829 0.2979931 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5611120871 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936967592 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011305010 -0.011116940 0.007123504 2 6 -0.011988246 0.011401470 -0.006465436 3 6 0.000505652 -0.001312291 -0.001235083 4 1 -0.000458673 0.001413341 0.000061466 5 6 -0.000110216 -0.000063125 -0.000107639 6 1 0.000003293 -0.000021934 -0.000010731 7 1 -0.000002758 0.000052684 -0.000052728 8 1 0.000021585 0.000021442 -0.000002750 9 14 -0.000159926 0.000096091 -0.000030883 10 6 -0.000027533 -0.000036648 -0.000056578 11 1 0.000074431 -0.000049553 0.000083270 12 1 0.000012448 0.000098092 -0.000001911 13 1 -0.000036539 -0.000066306 -0.000075996 14 6 -0.000001539 -0.000039498 -0.000040588 15 1 0.000046520 -0.000007723 -0.000001212 16 1 -0.000023507 -0.000014701 -0.000033616 17 1 -0.000026367 -0.000022982 0.000032018 18 6 -0.000025907 0.000004097 0.000026896 19 6 0.000025199 -0.000060488 -0.000023867 20 6 0.000000315 0.000008538 0.000000188 21 6 0.000003788 0.000001869 0.000002709 22 6 -0.000004209 0.000000879 0.000007155 23 6 -0.000035437 0.000075994 0.000037005 24 1 0.000001966 -0.000011045 -0.000004200 25 1 -0.000001186 -0.000002743 0.000000112 26 1 -0.000001976 0.000001449 0.000001771 27 1 -0.000002388 0.000003236 0.000002686 28 1 -0.000000762 0.000001105 -0.000000520 29 6 0.000827139 -0.000565764 0.000723690 30 1 0.000026425 0.000010418 0.000122233 31 1 0.000084335 0.000064300 0.000014113 32 1 -0.000028823 0.000000620 -0.000071063 33 1 0.000462561 -0.000579298 0.000302760 34 1 -0.000464675 0.000715415 -0.000326776 ------------------------------------------------------------------- Cartesian Forces: Max 0.011988246 RMS 0.002478408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019357356 RMS 0.001477666 Search for a local minimum. Step number 140 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847144 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05861 -0.00048 0.00000 -0.00123 -0.00123 2.05738 R4 2.87209 -0.00111 0.00000 -0.00287 -0.00287 2.86922 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08516 0.00003 0.00000 0.00007 0.00007 2.08523 R7 2.92570 -0.00009 0.00000 -0.00023 -0.00023 2.92547 R8 3.63935 -0.00004 0.00000 -0.00011 -0.00011 3.63924 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06791 -0.00003 0.00000 -0.00008 -0.00008 2.06783 R11 2.07341 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57631 -0.00004 0.00000 -0.00009 -0.00009 3.57621 R13 3.58868 -0.00006 0.00000 -0.00015 -0.00015 3.58854 R14 3.58789 0.00000 0.00000 0.00001 0.00001 3.58789 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R16 2.07102 -0.00002 0.00000 -0.00006 -0.00006 2.07097 R17 2.07114 0.00001 0.00000 0.00003 0.00003 2.07117 R18 2.07247 -0.00001 0.00000 -0.00002 -0.00002 2.07246 R19 2.07203 0.00000 0.00000 0.00001 0.00001 2.07204 R20 2.06947 0.00000 0.00000 0.00001 0.00001 2.06949 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66193 R22 2.65801 0.00001 0.00000 0.00002 0.00002 2.65804 R23 2.63672 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05764 0.00000 0.00000 0.00001 0.00001 2.05764 R25 2.63883 0.00001 0.00000 0.00001 0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 0.00001 0.00000 0.00003 0.00003 2.07631 R33 2.07671 0.00003 0.00000 0.00008 0.00008 2.07679 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17274 -0.00082 0.00000 -0.00212 -0.00212 2.17062 A2 2.09387 -0.00025 0.00000 -0.00064 -0.00064 2.09322 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25293 -0.00047 0.00000 -0.00122 -0.00122 2.25171 A5 2.03691 -0.00051 0.00000 -0.00131 -0.00131 2.03560 A6 1.99334 0.00098 0.00000 0.00253 0.00253 1.99587 A7 1.88724 0.00007 0.00000 0.00016 0.00016 1.88740 A8 1.90985 0.00004 0.00000 -0.00026 -0.00026 1.90959 A9 2.03684 -0.00025 0.00000 -0.00034 -0.00034 2.03650 A10 1.85253 0.00038 0.00000 -0.00001 -0.00001 1.85252 A11 1.85186 -0.00038 0.00000 -0.00007 -0.00007 1.85179 A12 1.91586 0.00020 0.00000 0.00054 0.00054 1.91640 A13 1.93284 0.00003 0.00000 0.00008 0.00008 1.93292 A14 1.95279 -0.00009 0.00000 -0.00024 -0.00024 1.95254 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87957 0.00002 0.00000 0.00006 0.00006 1.87963 A17 1.86954 0.00000 0.00000 -0.00001 -0.00001 1.86954 A18 1.88142 0.00004 0.00000 0.00010 0.00010 1.88152 A19 1.91949 0.00002 0.00000 0.00004 0.00004 1.91953 A20 1.97574 -0.00006 0.00000 -0.00016 -0.00016 1.97557 A21 1.87236 0.00001 0.00000 0.00003 0.00003 1.87239 A22 1.90889 0.00003 0.00000 0.00007 0.00007 1.90896 A23 1.92262 -0.00002 0.00000 -0.00005 -0.00005 1.92257 A24 1.86350 0.00002 0.00000 0.00006 0.00006 1.86356 A25 1.94279 -0.00001 0.00000 -0.00002 -0.00002 1.94277 A26 1.92056 -0.00004 0.00000 -0.00011 -0.00011 1.92046 A27 1.96180 0.00001 0.00000 0.00003 0.00003 1.96183 A28 1.88170 0.00003 0.00000 0.00007 0.00007 1.88177 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87386 0.00001 0.00000 0.00003 0.00003 1.87389 A31 1.91069 0.00000 0.00000 -0.00001 -0.00001 1.91068 A32 1.95846 0.00001 0.00000 0.00002 0.00002 1.95848 A33 1.96232 -0.00005 0.00000 -0.00012 -0.00012 1.96220 A34 1.87424 0.00000 0.00000 0.00000 0.00000 1.87424 A35 1.87496 0.00003 0.00000 0.00007 0.00007 1.87503 A36 1.87925 0.00001 0.00000 0.00004 0.00004 1.87929 A37 2.10199 0.00000 0.00000 -0.00001 -0.00001 2.10198 A38 2.13596 0.00000 0.00000 0.00000 0.00000 2.13596 A39 2.04524 0.00000 0.00000 0.00001 0.00001 2.04524 A40 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 -0.00001 -0.00001 2.12193 A53 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A54 2.07107 0.00000 0.00000 0.00001 0.00001 2.07108 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88397 0.00002 0.00000 0.00005 0.00005 1.88402 A60 1.88280 0.00001 0.00000 0.00003 0.00003 1.88283 D1 3.11865 -0.00026 0.00000 0.00005 0.00005 3.11870 D2 -0.02195 0.00028 0.00000 -0.00001 -0.00001 -0.02196 D3 0.00853 -0.00027 0.00000 0.00003 0.00003 0.00856 D4 -3.13207 0.00027 0.00000 -0.00003 -0.00003 -3.13210 D5 2.14745 0.00000 0.00000 0.00001 0.00001 2.14746 D6 -2.06303 -0.00004 0.00000 -0.00012 -0.00012 -2.06315 D7 0.04130 -0.00002 0.00000 -0.00004 -0.00004 0.04126 D8 -1.02435 -0.00001 0.00000 -0.00002 -0.00002 -1.02437 D9 1.04835 -0.00006 0.00000 -0.00015 -0.00015 1.04820 D10 -3.13051 -0.00003 0.00000 -0.00007 -0.00007 -3.13058 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87640 0.00059 0.00000 0.00006 0.00006 2.87646 D13 0.68825 0.00049 0.00000 -0.00019 -0.00019 0.68806 D14 1.74436 0.00057 0.00000 0.00005 0.00005 1.74441 D15 -0.26616 0.00006 0.00000 0.00011 0.00011 -0.26605 D16 -2.45431 -0.00004 0.00000 -0.00014 -0.00014 -2.45445 D17 0.96526 0.00015 0.00000 0.00010 0.00010 0.96536 D18 3.06236 0.00014 0.00000 0.00007 0.00007 3.06243 D19 -1.11349 0.00013 0.00000 0.00004 0.00004 -1.11345 D20 -1.06737 -0.00015 0.00000 0.00004 0.00004 -1.06733 D21 1.02973 -0.00016 0.00000 0.00001 0.00001 1.02974 D22 3.13706 -0.00017 0.00000 -0.00002 -0.00002 3.13705 D23 -3.06159 0.00000 0.00000 -0.00013 -0.00013 -3.06172 D24 -0.96449 -0.00001 0.00000 -0.00016 -0.00016 -0.96465 D25 1.14284 -0.00002 0.00000 -0.00019 -0.00019 1.14265 D26 1.04219 0.00011 0.00000 -0.00008 -0.00008 1.04211 D27 -1.09882 0.00010 0.00000 -0.00009 -0.00009 -1.09891 D28 3.13322 0.00010 0.00000 -0.00009 -0.00009 3.13313 D29 -3.13759 -0.00025 0.00000 -0.00014 -0.00014 -3.13773 D30 1.00459 -0.00025 0.00000 -0.00015 -0.00015 1.00444 D31 -1.04656 -0.00026 0.00000 -0.00016 -0.00016 -1.04671 D32 -1.14294 0.00009 0.00000 0.00007 0.00007 -1.14287 D33 2.99924 0.00008 0.00000 0.00006 0.00006 2.99930 D34 0.94809 0.00008 0.00000 0.00006 0.00006 0.94815 D35 -3.08886 -0.00005 0.00000 -0.00012 -0.00012 -3.08899 D36 -1.00384 -0.00004 0.00000 -0.00012 -0.00012 -1.00396 D37 1.08361 -0.00005 0.00000 -0.00013 -0.00013 1.08349 D38 -0.90892 -0.00010 0.00000 -0.00025 -0.00025 -0.90917 D39 1.17610 -0.00009 0.00000 -0.00024 -0.00024 1.17586 D40 -3.01963 -0.00010 0.00000 -0.00025 -0.00025 -3.01989 D41 1.13411 -0.00006 0.00000 -0.00016 -0.00016 1.13395 D42 -3.06405 -0.00006 0.00000 -0.00015 -0.00015 -3.06420 D43 -0.97660 -0.00006 0.00000 -0.00016 -0.00016 -0.97676 D44 -2.91154 0.00003 0.00000 0.00007 0.00007 -2.91147 D45 -0.83241 0.00003 0.00000 0.00008 0.00008 -0.83232 D46 1.28915 0.00002 0.00000 0.00006 0.00006 1.28921 D47 1.22476 0.00003 0.00000 0.00007 0.00007 1.22484 D48 -2.97929 0.00004 0.00000 0.00009 0.00009 -2.97920 D49 -0.85773 0.00003 0.00000 0.00007 0.00007 -0.85767 D50 -0.85522 0.00002 0.00000 0.00006 0.00006 -0.85517 D51 1.22391 0.00003 0.00000 0.00007 0.00007 1.22399 D52 -2.93772 0.00002 0.00000 0.00005 0.00005 -2.93767 D53 1.23513 -0.00008 0.00000 -0.00020 -0.00020 1.23492 D54 -1.90504 -0.00009 0.00000 -0.00022 -0.00022 -1.90526 D55 -2.95902 -0.00006 0.00000 -0.00016 -0.00016 -2.95919 D56 0.18399 -0.00007 0.00000 -0.00018 -0.00018 0.18381 D57 -0.88797 -0.00002 0.00000 -0.00006 -0.00006 -0.88803 D58 2.25505 -0.00003 0.00000 -0.00008 -0.00008 2.25497 D59 -3.13729 -0.00001 0.00000 -0.00002 -0.00002 -3.13731 D60 0.00719 -0.00001 0.00000 -0.00002 -0.00002 0.00717 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13943 0.00001 0.00000 0.00002 0.00002 3.13945 D64 -0.00587 0.00001 0.00000 0.00003 0.00003 -0.00585 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13710 0.00000 0.00000 0.00001 0.00001 3.13711 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D76 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13956 0.00000 0.00000 -0.00001 -0.00001 -3.13957 D81 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D82 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 Item Value Threshold Converged? Maximum Force 0.019357 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028991 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.290054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354225 0.681190 0.325212 2 6 0 0.443356 -0.178401 0.949734 3 6 0 1.521104 0.095457 1.983547 4 1 0 2.427198 0.435462 1.453442 5 6 0 1.906008 -1.227973 2.688507 6 1 0 2.208696 -1.986083 1.954205 7 1 0 2.737091 -1.091034 3.387025 8 1 0 1.060058 -1.642679 3.250792 9 14 0 1.133564 1.446927 3.299623 10 6 0 -0.409382 0.966794 4.284591 11 1 0 -0.681078 1.747248 5.005018 12 1 0 -1.258797 0.825859 3.606620 13 1 0 -0.275885 0.031711 4.840512 14 6 0 0.889443 3.173915 2.548614 15 1 0 0.908161 3.925714 3.346856 16 1 0 1.682323 3.432181 1.836644 17 1 0 -0.069288 3.271551 2.028419 18 6 0 2.637522 1.558598 4.453071 19 6 0 3.849455 2.110577 3.993952 20 6 0 4.971602 2.200338 4.818321 21 6 0 4.908719 1.739372 6.134957 22 6 0 3.719816 1.190691 6.616581 23 6 0 2.602230 1.102589 5.783205 24 1 0 1.686435 0.672719 6.182346 25 1 0 3.661272 0.831679 7.641274 26 1 0 5.780392 1.809123 6.780771 27 1 0 5.893568 2.631266 4.435440 28 1 0 3.923745 2.482148 2.973155 29 6 0 -1.374165 0.294811 -0.708862 30 1 0 -2.381244 0.629110 -0.423805 31 1 0 -1.155328 0.758598 -1.680865 32 1 0 -1.407238 -0.790647 -0.853944 33 1 0 -0.271881 1.747029 0.531397 34 1 0 0.320628 -1.235212 0.695058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570995 1.518323 0.000000 4 H 3.011577 2.136861 1.103459 0.000000 5 C 3.786650 2.502855 1.548092 2.136362 0.000000 6 H 4.041847 2.719025 2.192363 2.482416 1.097975 7 H 4.698054 3.469078 2.203665 2.482935 1.094248 8 H 3.994944 2.796300 2.199907 3.068910 1.097168 9 Si 3.412769 2.939398 1.925803 2.470817 2.850478 10 C 3.970049 3.627658 3.127428 4.042759 3.567284 11 H 4.810810 4.627937 4.087457 4.898556 4.572874 12 H 3.406878 3.311330 3.300864 4.286624 3.882931 13 H 4.562444 3.962273 3.375720 4.352231 3.313396 14 C 3.564253 3.740779 3.192992 3.326141 4.519911 15 H 4.609869 4.775563 4.111591 4.251394 5.290521 16 H 3.741645 3.918922 3.343845 3.111593 4.742652 17 H 3.113209 3.650826 3.552313 3.821837 4.958147 18 C 5.172969 4.483848 3.079890 3.209898 3.378428 19 C 5.759664 5.109618 3.677453 3.359020 4.077633 20 C 7.131639 6.413218 4.936841 4.572875 5.068262 21 C 7.910213 7.106606 5.604695 5.456621 5.449718 22 C 7.512571 6.687507 5.243938 5.375801 4.956773 23 C 6.221566 5.446477 4.076831 4.384352 3.936166 24 H 6.202450 5.445170 4.241519 4.792448 3.983435 25 H 8.346953 7.493460 6.093621 6.322119 5.643848 26 H 8.976637 8.150779 6.640147 6.442926 6.401674 27 H 7.728628 7.053309 5.617877 5.072434 5.817742 28 H 5.343789 4.825542 3.528215 2.956028 4.232881 29 C 1.502956 2.505645 3.958711 4.375580 4.961908 30 H 2.161606 3.243000 4.616107 5.165526 5.613891 31 H 2.161505 3.217734 4.585952 4.771037 5.692948 32 H 2.159989 2.655711 4.172736 4.640073 4.870094 33 H 1.088717 2.096151 2.837467 3.139331 4.271646 34 H 2.065141 1.093970 2.207266 2.793552 2.547022 6 7 8 9 10 6 H 0.000000 7 H 1.770109 0.000000 8 H 1.765909 1.770681 0.000000 9 Si 3.840783 3.003362 3.090866 0.000000 10 C 4.583068 3.865304 3.168176 1.892451 0.000000 11 H 5.621033 4.728385 4.195290 2.508284 1.096331 12 H 4.760357 4.437322 3.405492 2.490656 1.095908 13 H 4.309919 3.528627 2.667496 2.522642 1.096015 14 C 5.359042 4.722978 4.870496 1.898973 3.093856 15 H 6.211297 5.339884 5.571293 2.489462 3.372014 16 H 5.445041 4.896498 5.304831 2.526396 4.055343 17 H 5.730395 5.362250 5.188378 2.528254 3.243129 18 C 4.358094 2.857782 3.765905 1.898631 3.108414 19 C 4.861613 3.443258 4.734971 2.880727 4.419322 20 C 5.776065 4.227857 5.703166 4.195784 5.546304 21 C 6.216738 4.503143 5.879530 4.730374 5.683567 22 C 5.840645 4.074561 5.141093 4.213854 4.747482 23 C 4.935180 3.251438 4.040780 2.905809 3.366614 24 H 5.021869 3.468216 3.787799 3.035648 2.842605 25 H 6.510953 4.759156 5.671428 5.061400 5.277860 26 H 7.103263 5.402786 6.830611 5.817438 6.727090 27 H 6.407395 4.991796 6.559940 5.034915 6.520766 28 H 4.893336 3.787752 5.029113 2.993889 4.774112 29 C 5.013113 5.966514 5.035690 4.866625 5.130004 30 H 5.793247 6.608984 5.523245 5.185231 5.115785 31 H 5.662479 6.652486 5.915683 5.524318 6.015517 32 H 4.731781 5.937299 4.864398 5.358595 5.521672 33 H 4.702528 5.026244 4.545249 3.119041 3.835901 34 H 2.390410 3.620327 2.691572 3.826029 4.273931 11 12 13 14 15 11 H 0.000000 12 H 1.771506 0.000000 13 H 1.770398 1.766147 0.000000 14 C 3.245895 3.353756 4.060078 0.000000 15 H 3.165580 3.791081 4.335463 1.096697 0.000000 16 H 4.296889 4.309979 4.941761 1.096477 1.767382 17 H 3.399695 3.144370 4.295011 1.095125 1.766809 18 C 3.369471 4.053972 3.312013 3.048276 3.133311 19 C 4.656178 5.281550 4.696464 3.461411 3.516343 20 C 5.673882 6.494250 5.677988 4.771105 4.653352 21 C 5.702864 6.727946 5.609974 5.574437 5.343974 22 C 4.719614 5.829198 4.523635 5.337841 5.106550 23 C 3.435298 4.440904 3.212319 4.205545 4.095815 24 H 2.854090 3.915636 2.462135 4.482766 4.384940 25 H 5.161794 6.362826 4.897491 6.253343 5.966130 26 H 6.701322 7.784101 6.603203 6.610235 6.325375 27 H 6.658218 7.423123 6.707005 5.375486 5.264493 28 H 5.086545 5.477528 5.208508 3.140982 3.364116 29 C 5.936191 4.349564 5.663126 4.901460 5.902654 30 H 5.797664 4.188427 5.701092 5.099872 5.992134 31 H 6.775202 5.288925 6.620434 5.282360 6.290198 32 H 6.426170 4.746764 5.863708 5.707004 6.726951 33 H 4.492296 3.358505 4.637974 2.730172 3.750464 34 H 5.336125 3.901255 4.375581 4.816598 5.832014 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.356845 4.017457 0.000000 19 C 3.331228 4.535166 1.408635 0.000000 20 C 4.607297 5.860172 2.448095 1.395297 0.000000 21 C 5.634778 6.632630 2.831918 2.417381 1.396415 22 C 5.658927 6.303849 2.446936 2.782297 2.412488 23 C 4.674245 5.093115 1.406572 2.402714 2.783878 24 H 5.147793 5.204960 2.163271 3.396345 3.871241 25 H 6.661275 7.167580 3.426531 3.869618 3.399891 26 H 6.623661 7.677389 3.919003 3.403785 2.158333 27 H 5.012962 6.462148 3.428230 2.155092 1.087344 28 H 2.686669 4.178515 2.167364 1.088858 2.140574 29 C 5.066045 4.249281 6.658554 7.259455 8.628415 30 H 5.429495 4.282643 7.059452 7.780291 9.165859 31 H 5.251017 4.610119 7.256092 7.686303 9.047502 32 H 5.883616 5.157478 7.074139 7.716996 9.044898 33 H 2.891768 2.146226 4.886682 5.395079 6.788028 34 H 4.994196 4.716015 5.224560 5.876191 7.101820 21 22 23 24 25 21 C 0.000000 22 C 1.395172 0.000000 23 C 2.418494 1.396881 0.000000 24 H 3.394571 2.142777 1.087559 0.000000 25 H 2.156159 1.087342 2.155779 2.460431 0.000000 26 H 1.087086 2.157635 3.405149 4.290689 2.487273 27 H 2.157257 3.399681 3.871205 4.958584 4.301050 28 H 3.393948 3.870918 3.397935 4.310278 4.958253 29 C 9.402088 8.967350 7.655793 7.549758 9.765686 30 H 9.868819 9.333024 7.974093 7.758166 10.079609 31 H 9.940908 9.633346 8.363606 8.361404 10.493200 32 H 9.753823 9.274758 7.981975 7.824426 10.024494 33 H 7.631419 7.298810 6.021404 6.076378 8.176669 34 H 7.713056 7.245959 6.046508 5.967911 7.980091 26 27 28 29 30 26 H 0.000000 27 H 2.487832 0.000000 28 H 4.289294 2.457787 0.000000 29 C 10.467829 9.205586 6.812455 0.000000 30 H 10.950372 9.802723 7.397700 1.098736 0.000000 31 H 10.991229 9.518561 7.101233 1.098989 1.760635 32 H 10.803227 9.643072 7.333298 1.095611 1.774660 33 H 8.699917 7.350931 4.909772 2.205041 2.571296 34 H 8.724271 7.745822 5.656053 2.680352 3.468092 31 32 33 34 31 H 0.000000 32 H 1.774096 0.000000 33 H 2.579065 3.106124 0.000000 34 H 3.434929 2.362746 3.044932 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2652312 0.3029388 0.2989464 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6519584489 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000293 -0.000738 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937193372 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005013155 0.006693639 -0.005779682 2 6 0.004344732 -0.006538560 0.006422809 3 6 0.001555828 -0.001738161 -0.000349997 4 1 -0.000471081 0.001347494 0.000087001 5 6 0.000116850 0.000054388 0.000059791 6 1 -0.000016397 0.000009191 -0.000000461 7 1 0.000017641 -0.000032357 0.000012952 8 1 -0.000001150 -0.000003076 0.000013752 9 14 0.000057598 -0.000047844 0.000026605 10 6 -0.000016964 -0.000022439 -0.000037805 11 1 0.000053836 -0.000055512 0.000073013 12 1 -0.000047684 0.000100158 0.000017343 13 1 -0.000033630 -0.000058046 -0.000094645 14 6 -0.000025084 0.000006089 -0.000006396 15 1 0.000041253 0.000010821 -0.000003812 16 1 -0.000029604 -0.000020598 -0.000031205 17 1 -0.000018523 0.000033689 0.000042708 18 6 -0.000030804 0.000020040 0.000040495 19 6 0.000015405 -0.000059427 -0.000015249 20 6 -0.000005117 0.000003970 0.000004848 21 6 -0.000005058 -0.000000770 0.000001056 22 6 -0.000000444 0.000002696 -0.000001390 23 6 -0.000025386 0.000085333 0.000024055 24 1 0.000001911 -0.000011426 -0.000003269 25 1 -0.000000564 -0.000003011 0.000000335 26 1 -0.000002068 0.000001379 0.000002293 27 1 -0.000001872 0.000002955 0.000002848 28 1 -0.000000732 -0.000000921 0.000001882 29 6 -0.000486265 0.000328552 -0.000412423 30 1 -0.000020129 -0.000043604 -0.000053155 31 1 -0.000069849 -0.000000761 0.000001252 32 1 0.000050069 0.000004070 0.000007793 33 1 -0.000229880 0.000343396 -0.000213343 34 1 0.000296317 -0.000411345 0.000160001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006693639 RMS 0.001451675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011233423 RMS 0.000864380 Search for a local minimum. Step number 141 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845600 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05738 0.00028 0.00000 0.00124 0.00124 2.05861 R4 2.86922 0.00065 0.00000 0.00287 0.00287 2.87209 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08523 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92547 0.00005 0.00000 0.00022 0.00022 2.92569 R8 3.63924 0.00002 0.00000 0.00011 0.00011 3.63935 R9 2.07487 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06783 0.00002 0.00000 0.00008 0.00008 2.06790 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57621 0.00002 0.00000 0.00009 0.00009 3.57630 R13 3.58854 0.00003 0.00000 0.00015 0.00015 3.58869 R14 3.58789 0.00000 0.00000 -0.00001 -0.00001 3.58788 R15 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R16 2.07097 0.00001 0.00000 0.00006 0.00006 2.07102 R17 2.07117 -0.00001 0.00000 -0.00002 -0.00002 2.07114 R18 2.07246 0.00000 0.00000 0.00002 0.00002 2.07247 R19 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R20 2.06949 0.00000 0.00000 -0.00001 -0.00001 2.06948 R21 2.66193 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65804 -0.00001 0.00000 -0.00003 -0.00003 2.65801 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 R25 2.63884 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R33 2.07679 -0.00002 0.00000 -0.00008 -0.00008 2.07671 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17062 0.00048 0.00000 0.00213 0.00213 2.17275 A2 2.09322 0.00014 0.00000 0.00064 0.00064 2.09386 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25171 0.00027 0.00000 0.00121 0.00121 2.25293 A5 2.03560 0.00029 0.00000 0.00131 0.00131 2.03691 A6 1.99587 -0.00057 0.00000 -0.00252 -0.00252 1.99334 A7 1.88740 -0.00003 0.00000 -0.00017 -0.00017 1.88723 A8 1.90959 0.00020 0.00000 0.00027 0.00027 1.90986 A9 2.03650 -0.00005 0.00000 0.00031 0.00031 2.03681 A10 1.85252 0.00039 0.00000 0.00003 0.00003 1.85255 A11 1.85179 -0.00034 0.00000 0.00006 0.00006 1.85185 A12 1.91640 -0.00013 0.00000 -0.00051 -0.00051 1.91589 A13 1.93292 -0.00002 0.00000 -0.00008 -0.00008 1.93284 A14 1.95254 0.00005 0.00000 0.00024 0.00024 1.95279 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87963 -0.00001 0.00000 -0.00006 -0.00006 1.87957 A17 1.86954 0.00000 0.00000 0.00000 0.00000 1.86954 A18 1.88152 -0.00002 0.00000 -0.00010 -0.00010 1.88142 A19 1.91953 0.00000 0.00000 -0.00002 -0.00002 1.91951 A20 1.97557 0.00003 0.00000 0.00012 0.00012 1.97569 A21 1.87239 -0.00001 0.00000 -0.00002 -0.00002 1.87237 A22 1.90896 -0.00001 0.00000 -0.00005 -0.00005 1.90892 A23 1.92257 0.00001 0.00000 0.00003 0.00003 1.92260 A24 1.86356 -0.00001 0.00000 -0.00006 -0.00006 1.86350 A25 1.94277 0.00001 0.00000 0.00003 0.00003 1.94280 A26 1.92046 0.00003 0.00000 0.00012 0.00012 1.92058 A27 1.96183 -0.00001 0.00000 -0.00006 -0.00006 1.96177 A28 1.88177 -0.00002 0.00000 -0.00007 -0.00007 1.88170 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87389 -0.00001 0.00000 -0.00003 -0.00003 1.87386 A31 1.91068 0.00001 0.00000 0.00003 0.00003 1.91071 A32 1.95848 -0.00001 0.00000 -0.00005 -0.00005 1.95843 A33 1.96220 0.00003 0.00000 0.00013 0.00013 1.96232 A34 1.87424 0.00000 0.00000 -0.00001 -0.00001 1.87423 A35 1.87503 -0.00002 0.00000 -0.00007 -0.00007 1.87497 A36 1.87929 -0.00001 0.00000 -0.00004 -0.00004 1.87925 A37 2.10198 0.00000 0.00000 0.00002 0.00002 2.10200 A38 2.13596 0.00000 0.00000 -0.00001 -0.00001 2.13595 A39 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A40 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12193 0.00000 0.00000 0.00001 0.00001 2.12194 A53 2.09017 0.00000 0.00000 -0.00001 -0.00001 2.09016 A54 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88402 -0.00001 0.00000 -0.00005 -0.00005 1.88396 A60 1.88283 -0.00001 0.00000 -0.00002 -0.00002 1.88280 D1 3.11870 -0.00029 0.00000 -0.00006 -0.00006 3.11864 D2 -0.02196 0.00029 0.00000 0.00005 0.00005 -0.02191 D3 0.00856 -0.00030 0.00000 -0.00007 -0.00007 0.00849 D4 -3.13210 0.00029 0.00000 0.00004 0.00004 -3.13206 D5 2.14746 -0.00005 0.00000 -0.00020 -0.00020 2.14726 D6 -2.06315 -0.00002 0.00000 -0.00008 -0.00008 -2.06322 D7 0.04126 -0.00003 0.00000 -0.00015 -0.00015 0.04110 D8 -1.02437 -0.00003 0.00000 -0.00014 -0.00014 -1.02451 D9 1.04820 0.00000 0.00000 -0.00001 -0.00001 1.04819 D10 -3.13058 -0.00002 0.00000 -0.00009 -0.00009 -3.13067 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87646 0.00055 0.00000 -0.00008 -0.00008 2.87638 D13 0.68806 0.00059 0.00000 0.00014 0.00014 0.68820 D14 1.74441 0.00052 0.00000 -0.00010 -0.00010 1.74431 D15 -0.26605 -0.00002 0.00000 -0.00018 -0.00018 -0.26623 D16 -2.45445 0.00002 0.00000 0.00004 0.00004 -2.45441 D17 0.96536 0.00008 0.00000 -0.00016 -0.00016 0.96520 D18 3.06243 0.00009 0.00000 -0.00012 -0.00012 3.06231 D19 -1.11345 0.00009 0.00000 -0.00010 -0.00010 -1.11355 D20 -1.06733 -0.00019 0.00000 -0.00010 -0.00010 -1.06743 D21 1.02974 -0.00018 0.00000 -0.00007 -0.00007 1.02968 D22 3.13705 -0.00017 0.00000 -0.00004 -0.00004 3.13700 D23 -3.06172 0.00007 0.00000 0.00007 0.00007 -3.06165 D24 -0.96465 0.00007 0.00000 0.00010 0.00010 -0.96455 D25 1.14265 0.00008 0.00000 0.00013 0.00013 1.14278 D26 1.04211 0.00011 0.00000 -0.00011 -0.00011 1.04200 D27 -1.09891 0.00011 0.00000 -0.00012 -0.00012 -1.09903 D28 3.13313 0.00011 0.00000 -0.00011 -0.00011 3.13302 D29 -3.13773 -0.00022 0.00000 -0.00010 -0.00010 -3.13783 D30 1.00444 -0.00022 0.00000 -0.00011 -0.00011 1.00433 D31 -1.04671 -0.00022 0.00000 -0.00009 -0.00009 -1.04680 D32 -1.14287 -0.00001 0.00000 -0.00028 -0.00028 -1.14315 D33 2.99930 -0.00001 0.00000 -0.00030 -0.00030 2.99900 D34 0.94815 0.00000 0.00000 -0.00028 -0.00028 0.94787 D35 -3.08899 -0.00008 0.00000 -0.00036 -0.00036 -3.08935 D36 -1.00396 -0.00008 0.00000 -0.00036 -0.00036 -1.00432 D37 1.08349 -0.00008 0.00000 -0.00035 -0.00035 1.08313 D38 -0.90917 -0.00006 0.00000 -0.00026 -0.00026 -0.90943 D39 1.17586 -0.00006 0.00000 -0.00025 -0.00025 1.17560 D40 -3.01989 -0.00006 0.00000 -0.00025 -0.00025 -3.02013 D41 1.13395 -0.00008 0.00000 -0.00034 -0.00034 1.13361 D42 -3.06420 -0.00008 0.00000 -0.00034 -0.00034 -3.06454 D43 -0.97676 -0.00007 0.00000 -0.00033 -0.00033 -0.97709 D44 -2.91147 0.00004 0.00000 0.00016 0.00016 -2.91132 D45 -0.83232 0.00003 0.00000 0.00014 0.00014 -0.83218 D46 1.28921 0.00003 0.00000 0.00015 0.00015 1.28935 D47 1.22484 0.00003 0.00000 0.00013 0.00013 1.22497 D48 -2.97920 0.00003 0.00000 0.00011 0.00011 -2.97908 D49 -0.85767 0.00003 0.00000 0.00012 0.00012 -0.85755 D50 -0.85517 0.00004 0.00000 0.00016 0.00016 -0.85501 D51 1.22399 0.00003 0.00000 0.00014 0.00014 1.22413 D52 -2.93767 0.00003 0.00000 0.00015 0.00015 -2.93752 D53 1.23492 -0.00004 0.00000 -0.00020 -0.00020 1.23473 D54 -1.90526 -0.00005 0.00000 -0.00023 -0.00023 -1.90549 D55 -2.95919 -0.00005 0.00000 -0.00022 -0.00022 -2.95941 D56 0.18381 -0.00006 0.00000 -0.00025 -0.00025 0.18356 D57 -0.88803 -0.00007 0.00000 -0.00029 -0.00029 -0.88833 D58 2.25497 -0.00007 0.00000 -0.00033 -0.00033 2.25464 D59 -3.13731 -0.00001 0.00000 -0.00003 -0.00003 -3.13734 D60 0.00717 -0.00001 0.00000 -0.00003 -0.00003 0.00714 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13945 0.00001 0.00000 0.00003 0.00003 3.13948 D64 -0.00585 0.00001 0.00000 0.00004 0.00004 -0.00580 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13711 0.00000 0.00000 0.00001 0.00001 3.13712 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D76 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13957 0.00000 0.00000 -0.00001 -0.00001 -3.13958 D81 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D82 0.00120 0.00000 0.00000 -0.00001 -0.00001 0.00119 Item Value Threshold Converged? Maximum Force 0.011233 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029051 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-3.702063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367141 0.689068 0.312679 2 6 0 0.447357 -0.184870 0.952125 3 6 0 1.525357 0.091545 1.987227 4 1 0 2.431366 0.431526 1.457039 5 6 0 1.911137 -1.230486 2.694585 6 1 0 2.214768 -1.989465 1.961615 7 1 0 2.741803 -1.091920 3.393340 8 1 0 1.065257 -1.645025 3.257158 9 14 0 1.136385 1.444276 3.301668 10 6 0 -0.406711 0.964212 4.286524 11 1 0 -0.679038 1.745102 5.006233 12 1 0 -1.255929 0.822298 3.608462 13 1 0 -0.272909 0.029653 4.843226 14 6 0 0.891447 3.170429 2.548804 15 1 0 0.909514 3.923077 3.346273 16 1 0 1.684395 3.428393 1.836810 17 1 0 -0.067162 3.267104 2.028217 18 6 0 2.639803 1.558177 4.455589 19 6 0 3.851643 2.110185 3.996297 20 6 0 4.973376 2.201587 4.821042 21 6 0 4.910152 1.742288 6.138237 22 6 0 3.721329 1.193618 6.620036 23 6 0 2.604164 1.103869 5.786281 24 1 0 1.688416 0.674031 6.185568 25 1 0 3.662517 0.835891 7.645163 26 1 0 5.781503 1.813319 6.784347 27 1 0 5.895290 2.632496 4.438013 28 1 0 3.926190 2.480479 2.975056 29 6 0 -1.387450 0.301417 -0.722605 30 1 0 -2.394928 0.635346 -0.438588 31 1 0 -1.168586 0.764445 -1.694916 32 1 0 -1.419811 -0.784175 -0.866746 33 1 0 -0.287254 1.756252 0.516306 34 1 0 0.327624 -1.243516 0.700345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596670 1.519844 0.000000 4 H 3.034391 2.138031 1.103422 0.000000 5 C 3.814277 2.504422 1.548207 2.136456 0.000000 6 H 4.069371 2.720179 2.192384 2.482481 1.097946 7 H 4.725243 3.470843 2.203970 2.483248 1.094288 8 H 4.021158 2.797683 2.200021 3.068998 1.097199 9 Si 3.430013 2.940957 1.925860 2.470890 2.850113 10 C 3.983555 3.628779 3.127491 4.042824 3.566986 11 H 4.820989 4.629184 4.087542 4.898660 4.572401 12 H 3.416121 3.312355 3.301204 4.286895 3.883220 13 H 4.579254 3.963013 3.375547 4.352111 3.312804 14 C 3.569517 3.742276 3.193232 3.326393 4.519853 15 H 4.614256 4.777108 4.111801 4.251608 5.290289 16 H 3.746422 3.920280 3.344020 3.111816 4.742609 17 H 3.111162 3.652235 3.552741 3.822222 4.958429 18 C 5.192376 4.485454 3.079904 3.209999 3.377681 19 C 5.778127 5.111108 3.677346 3.359005 4.076776 20 C 7.150816 6.414713 4.936762 4.572904 5.067371 21 C 7.930714 7.108181 5.604701 5.456747 5.448873 22 C 7.533453 6.689121 5.244023 5.375996 4.956031 23 C 6.241878 5.448095 4.076940 4.384546 3.935491 24 H 6.222248 5.446730 4.241691 4.792679 3.982933 25 H 8.368096 7.495063 6.093746 6.322352 5.643180 26 H 8.997347 8.152342 6.640154 6.443056 6.400831 27 H 7.746827 7.054710 5.617748 5.072400 5.816841 28 H 5.360046 4.826863 3.528004 2.955855 4.232063 29 C 1.504366 2.531346 3.983927 4.398992 4.990449 30 H 2.163147 3.268856 4.642082 5.189225 5.642720 31 H 2.162969 3.243347 4.611757 4.796385 5.721203 32 H 2.160926 2.674654 4.193574 4.659342 4.896681 33 H 1.089371 2.120742 2.867127 3.167140 4.300980 34 H 2.089943 1.094742 2.207491 2.793579 2.546502 6 7 8 9 10 6 H 0.000000 7 H 1.770082 0.000000 8 H 1.765912 1.770671 0.000000 9 Si 3.840473 3.003009 3.090440 0.000000 10 C 4.582746 3.865048 3.167712 1.892498 0.000000 11 H 5.620570 4.727819 4.194614 2.508345 1.096327 12 H 4.760657 4.437608 3.405730 2.490812 1.095937 13 H 4.309183 3.528255 2.666617 2.522631 1.096002 14 C 5.359148 4.722782 4.870377 1.899053 3.093910 15 H 6.211210 5.339447 5.570993 2.489561 3.372151 16 H 5.445186 4.896338 5.304742 2.526429 4.055368 17 H 5.730895 5.362362 5.188610 2.528419 3.243232 18 C 4.357330 2.856885 3.765094 1.898624 3.108476 19 C 4.860702 3.442205 4.734118 2.880724 4.419396 20 C 5.775046 4.226753 5.702241 4.195774 5.546363 21 C 6.215726 4.502103 5.878581 4.730354 5.683597 22 C 5.839746 4.073662 5.140190 4.213826 4.747486 23 C 4.934412 3.250631 4.039940 2.905780 3.366622 24 H 5.021259 3.467671 3.787074 3.035604 2.842557 25 H 6.510095 4.758379 5.670564 5.061366 5.277835 26 H 7.102219 5.401769 6.829654 5.817419 6.727116 27 H 6.406349 4.990700 6.559026 5.034910 6.520838 28 H 4.892487 3.786788 5.028349 2.993894 4.774206 29 C 5.042732 5.994424 5.063884 4.885759 5.147088 30 H 5.822362 6.637252 5.552613 5.207116 5.136910 31 H 5.692216 6.680388 5.942949 5.544450 6.033075 32 H 4.760516 5.963394 4.891136 5.373621 5.535288 33 H 4.730690 5.056145 4.572772 3.143616 3.854367 34 H 2.389258 3.619871 2.691209 3.826905 4.274809 11 12 13 14 15 11 H 0.000000 12 H 1.771478 0.000000 13 H 1.770389 1.766141 0.000000 14 C 3.246064 3.353777 4.060119 0.000000 15 H 3.165839 3.791136 4.335636 1.096706 0.000000 16 H 4.297037 4.309987 4.941762 1.096471 1.767381 17 H 3.399920 3.144426 4.295078 1.095120 1.766768 18 C 3.369399 4.054117 3.312180 3.048267 3.133247 19 C 4.656213 5.281700 4.696576 3.461518 3.516423 20 C 5.673840 6.494384 5.678142 4.771149 4.653327 21 C 5.702673 6.728052 5.610195 5.574370 5.343782 22 C 4.719292 5.829283 4.523914 5.337691 5.106249 23 C 3.434978 4.441001 3.212607 4.205392 4.095536 24 H 2.853570 3.915689 2.462499 4.482545 4.384585 25 H 5.161368 6.362880 4.897800 6.253141 5.965752 26 H 6.701114 7.784202 6.603432 6.610159 6.325164 27 H 6.658237 7.423267 6.707135 5.375585 5.264547 28 H 5.086706 5.477693 5.208554 3.141239 3.364406 29 C 5.950265 4.364259 5.682828 4.911896 5.911703 30 H 5.815661 4.208430 5.724281 5.113846 6.004472 31 H 6.790195 5.304414 6.639990 5.295438 6.301512 32 H 6.437225 4.757636 5.880602 5.713737 6.733016 33 H 4.507002 3.372245 4.658711 2.742313 3.759800 34 H 5.337216 3.902867 4.375507 4.818465 5.833799 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356862 4.017490 0.000000 19 C 3.331369 4.535287 1.408623 0.000000 20 C 4.607395 5.860223 2.448080 1.395294 0.000000 21 C 5.634779 6.632569 2.831905 2.417374 1.396408 22 C 5.658849 6.303714 2.446923 2.782281 2.412469 23 C 4.674154 5.092996 1.406558 2.402690 2.783853 24 H 5.147642 5.204772 2.163256 3.396320 3.871217 25 H 6.661156 7.167383 3.426518 3.869602 3.399874 26 H 6.623660 7.677313 3.918991 3.403779 2.158330 27 H 5.013117 6.462249 3.428216 2.155090 1.087344 28 H 2.686967 4.178773 2.167351 1.088856 2.140571 29 C 5.075905 4.255053 6.679214 7.279270 8.648860 30 H 5.442372 4.292991 7.081885 7.801474 9.187422 31 H 5.263954 4.619325 7.277538 7.707375 9.069002 32 H 5.889909 5.159780 7.091849 7.733998 9.063032 33 H 2.902961 2.148718 4.911706 5.419047 6.811997 34 H 4.995909 4.718558 5.224702 5.876165 7.101541 21 22 23 24 25 21 C 0.000000 22 C 1.395160 0.000000 23 C 2.418477 1.396875 0.000000 24 H 3.394553 2.142770 1.087559 0.000000 25 H 2.156148 1.087342 2.155775 2.460425 0.000000 26 H 1.087086 2.157625 3.405133 4.290672 2.487262 27 H 2.157250 3.399662 3.871180 4.958560 4.301032 28 H 3.393939 3.870899 3.397910 4.310252 4.958235 29 C 9.423749 8.989439 7.677403 7.571172 9.788124 30 H 9.891619 9.356518 7.997464 7.781686 10.103459 31 H 9.963209 9.655770 8.385534 8.382880 10.515786 32 H 9.773496 9.294885 8.001241 7.843633 10.045261 33 H 7.656327 7.323989 6.046366 6.100411 8.201730 34 H 7.712669 7.245661 6.046454 5.967949 7.979721 26 27 28 29 30 26 H 0.000000 27 H 2.487827 0.000000 28 H 4.289287 2.457784 0.000000 29 C 10.489712 9.225194 6.830503 0.000000 30 H 10.973259 9.823316 7.417143 1.098720 0.000000 31 H 11.013709 9.539433 7.121107 1.098948 1.760381 32 H 10.823360 9.660476 7.348274 1.095597 1.774601 33 H 8.724758 7.373699 4.931842 2.204966 2.571097 34 H 8.723767 7.745484 5.656158 2.711657 3.498510 31 32 33 34 31 H 0.000000 32 H 1.774036 0.000000 33 H 2.578746 3.106330 0.000000 34 H 3.465231 2.391714 3.067663 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2645111 0.3019812 0.2979932 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5626336462 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936968188 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011306379 -0.011116203 0.007122902 2 6 -0.011987735 0.011400612 -0.006466638 3 6 0.000503335 -0.001309810 -0.001234518 4 1 -0.000458051 0.001411312 0.000061804 5 6 -0.000110483 -0.000063284 -0.000107745 6 1 0.000003470 -0.000021866 -0.000010756 7 1 -0.000002818 0.000052722 -0.000052660 8 1 0.000021572 0.000021365 -0.000002883 9 14 -0.000159623 0.000095584 -0.000030882 10 6 -0.000027282 -0.000036443 -0.000056065 11 1 0.000073900 -0.000049254 0.000082635 12 1 0.000012707 0.000097203 -0.000001908 13 1 -0.000036264 -0.000065841 -0.000075337 14 6 -0.000001595 -0.000039474 -0.000040485 15 1 0.000045875 -0.000007802 -0.000001114 16 1 -0.000023227 -0.000014436 -0.000033137 17 1 -0.000026133 -0.000023133 0.000031602 18 6 -0.000025877 0.000004871 0.000026783 19 6 0.000025085 -0.000060203 -0.000023758 20 6 0.000000345 0.000008481 0.000000154 21 6 0.000003786 0.000001913 0.000002714 22 6 -0.000004186 0.000000786 0.000007119 23 6 -0.000035039 0.000074873 0.000036596 24 1 0.000001913 -0.000010864 -0.000004131 25 1 -0.000001173 -0.000002748 0.000000106 26 1 -0.000001963 0.000001435 0.000001752 27 1 -0.000002411 0.000003303 0.000002692 28 1 -0.000000837 0.000001307 -0.000000466 29 6 0.000827475 -0.000565684 0.000723392 30 1 0.000026468 0.000010757 0.000122004 31 1 0.000084577 0.000063981 0.000014039 32 1 -0.000029139 0.000000589 -0.000070737 33 1 0.000462332 -0.000579343 0.000302990 34 1 -0.000465384 0.000715296 -0.000326066 ------------------------------------------------------------------- Cartesian Forces: Max 0.011987735 RMS 0.002478353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019357727 RMS 0.001477675 Search for a local minimum. Step number 142 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847145 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05861 -0.00048 0.00000 -0.00123 -0.00123 2.05738 R4 2.87209 -0.00111 0.00000 -0.00287 -0.00287 2.86922 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92569 -0.00009 0.00000 -0.00023 -0.00023 2.92546 R8 3.63935 -0.00004 0.00000 -0.00011 -0.00011 3.63924 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06790 -0.00003 0.00000 -0.00008 -0.00008 2.06783 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57630 -0.00004 0.00000 -0.00009 -0.00009 3.57621 R13 3.58869 -0.00006 0.00000 -0.00015 -0.00015 3.58854 R14 3.58788 0.00000 0.00000 0.00001 0.00001 3.58789 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R16 2.07102 -0.00002 0.00000 -0.00006 -0.00006 2.07096 R17 2.07114 0.00001 0.00000 0.00003 0.00003 2.07117 R18 2.07247 -0.00001 0.00000 -0.00002 -0.00002 2.07246 R19 2.07203 0.00000 0.00000 0.00001 0.00001 2.07204 R20 2.06948 0.00000 0.00000 0.00001 0.00001 2.06949 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65801 0.00001 0.00000 0.00002 0.00002 2.65803 R23 2.63672 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 R25 2.63883 0.00001 0.00000 0.00001 0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 0.00001 0.00000 0.00003 0.00003 2.07631 R33 2.07671 0.00003 0.00000 0.00008 0.00008 2.07679 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17275 -0.00082 0.00000 -0.00212 -0.00212 2.17062 A2 2.09386 -0.00025 0.00000 -0.00064 -0.00064 2.09322 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25293 -0.00047 0.00000 -0.00122 -0.00122 2.25170 A5 2.03691 -0.00051 0.00000 -0.00131 -0.00131 2.03561 A6 1.99334 0.00098 0.00000 0.00253 0.00253 1.99587 A7 1.88723 0.00007 0.00000 0.00016 0.00016 1.88739 A8 1.90986 0.00004 0.00000 -0.00026 -0.00026 1.90960 A9 2.03681 -0.00025 0.00000 -0.00034 -0.00034 2.03647 A10 1.85255 0.00038 0.00000 -0.00001 -0.00001 1.85254 A11 1.85185 -0.00038 0.00000 -0.00007 -0.00007 1.85178 A12 1.91589 0.00020 0.00000 0.00054 0.00054 1.91643 A13 1.93284 0.00003 0.00000 0.00008 0.00008 1.93292 A14 1.95279 -0.00009 0.00000 -0.00024 -0.00024 1.95254 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87957 0.00002 0.00000 0.00006 0.00006 1.87963 A17 1.86954 0.00000 0.00000 -0.00001 -0.00001 1.86954 A18 1.88142 0.00004 0.00000 0.00010 0.00010 1.88152 A19 1.91951 0.00002 0.00000 0.00004 0.00004 1.91955 A20 1.97569 -0.00006 0.00000 -0.00016 -0.00016 1.97553 A21 1.87237 0.00001 0.00000 0.00003 0.00003 1.87240 A22 1.90892 0.00003 0.00000 0.00007 0.00007 1.90899 A23 1.92260 -0.00002 0.00000 -0.00005 -0.00005 1.92255 A24 1.86350 0.00002 0.00000 0.00006 0.00006 1.86357 A25 1.94280 -0.00001 0.00000 -0.00002 -0.00002 1.94279 A26 1.92058 -0.00004 0.00000 -0.00011 -0.00011 1.92047 A27 1.96177 0.00001 0.00000 0.00003 0.00003 1.96180 A28 1.88170 0.00003 0.00000 0.00007 0.00007 1.88177 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87992 A30 1.87386 0.00001 0.00000 0.00003 0.00003 1.87389 A31 1.91071 0.00000 0.00000 -0.00001 -0.00001 1.91070 A32 1.95843 0.00001 0.00000 0.00002 0.00002 1.95846 A33 1.96232 -0.00005 0.00000 -0.00012 -0.00012 1.96220 A34 1.87423 0.00000 0.00000 0.00000 0.00000 1.87424 A35 1.87497 0.00003 0.00000 0.00007 0.00007 1.87504 A36 1.87925 0.00001 0.00000 0.00004 0.00004 1.87928 A37 2.10200 0.00000 0.00000 -0.00001 -0.00001 2.10199 A38 2.13595 0.00000 0.00000 0.00000 0.00000 2.13595 A39 2.04524 0.00000 0.00000 0.00001 0.00001 2.04524 A40 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 -0.00001 -0.00001 2.12193 A53 2.09016 0.00000 0.00000 0.00000 0.00000 2.09016 A54 2.07108 0.00000 0.00000 0.00001 0.00001 2.07109 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88396 0.00002 0.00000 0.00005 0.00005 1.88402 A60 1.88280 0.00001 0.00000 0.00003 0.00003 1.88283 D1 3.11864 -0.00026 0.00000 0.00005 0.00005 3.11869 D2 -0.02191 0.00028 0.00000 -0.00001 -0.00001 -0.02192 D3 0.00849 -0.00027 0.00000 0.00003 0.00003 0.00852 D4 -3.13206 0.00027 0.00000 -0.00003 -0.00003 -3.13209 D5 2.14726 0.00000 0.00000 0.00001 0.00001 2.14727 D6 -2.06322 -0.00004 0.00000 -0.00011 -0.00011 -2.06334 D7 0.04110 -0.00001 0.00000 -0.00004 -0.00004 0.04107 D8 -1.02451 -0.00001 0.00000 -0.00002 -0.00002 -1.02454 D9 1.04819 -0.00006 0.00000 -0.00015 -0.00015 1.04804 D10 -3.13067 -0.00003 0.00000 -0.00007 -0.00007 -3.13074 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87638 0.00059 0.00000 0.00006 0.00006 2.87644 D13 0.68820 0.00049 0.00000 -0.00019 -0.00019 0.68801 D14 1.74431 0.00057 0.00000 0.00005 0.00005 1.74436 D15 -0.26623 0.00006 0.00000 0.00011 0.00011 -0.26612 D16 -2.45441 -0.00004 0.00000 -0.00014 -0.00014 -2.45455 D17 0.96520 0.00015 0.00000 0.00010 0.00010 0.96530 D18 3.06231 0.00014 0.00000 0.00007 0.00007 3.06238 D19 -1.11355 0.00013 0.00000 0.00004 0.00004 -1.11351 D20 -1.06743 -0.00015 0.00000 0.00004 0.00004 -1.06739 D21 1.02968 -0.00016 0.00000 0.00001 0.00001 1.02969 D22 3.13700 -0.00017 0.00000 -0.00002 -0.00002 3.13699 D23 -3.06165 0.00000 0.00000 -0.00013 -0.00013 -3.06178 D24 -0.96455 -0.00001 0.00000 -0.00016 -0.00016 -0.96471 D25 1.14278 -0.00002 0.00000 -0.00019 -0.00019 1.14259 D26 1.04200 0.00011 0.00000 -0.00008 -0.00008 1.04192 D27 -1.09903 0.00010 0.00000 -0.00009 -0.00009 -1.09912 D28 3.13302 0.00010 0.00000 -0.00009 -0.00009 3.13293 D29 -3.13783 -0.00025 0.00000 -0.00014 -0.00014 -3.13797 D30 1.00433 -0.00025 0.00000 -0.00015 -0.00015 1.00418 D31 -1.04680 -0.00026 0.00000 -0.00015 -0.00015 -1.04696 D32 -1.14315 0.00009 0.00000 0.00007 0.00007 -1.14308 D33 2.99900 0.00008 0.00000 0.00006 0.00006 2.99907 D34 0.94787 0.00008 0.00000 0.00006 0.00006 0.94793 D35 -3.08935 -0.00005 0.00000 -0.00012 -0.00012 -3.08947 D36 -1.00432 -0.00004 0.00000 -0.00011 -0.00011 -1.00443 D37 1.08313 -0.00005 0.00000 -0.00012 -0.00012 1.08301 D38 -0.90943 -0.00010 0.00000 -0.00025 -0.00025 -0.90968 D39 1.17560 -0.00009 0.00000 -0.00024 -0.00024 1.17536 D40 -3.02013 -0.00010 0.00000 -0.00025 -0.00025 -3.02039 D41 1.13361 -0.00006 0.00000 -0.00016 -0.00016 1.13346 D42 -3.06454 -0.00006 0.00000 -0.00015 -0.00015 -3.06469 D43 -0.97709 -0.00006 0.00000 -0.00016 -0.00016 -0.97725 D44 -2.91132 0.00003 0.00000 0.00007 0.00007 -2.91125 D45 -0.83218 0.00003 0.00000 0.00008 0.00008 -0.83210 D46 1.28935 0.00002 0.00000 0.00006 0.00006 1.28941 D47 1.22497 0.00003 0.00000 0.00007 0.00007 1.22505 D48 -2.97908 0.00003 0.00000 0.00009 0.00009 -2.97899 D49 -0.85755 0.00003 0.00000 0.00007 0.00007 -0.85748 D50 -0.85501 0.00002 0.00000 0.00005 0.00005 -0.85495 D51 1.22413 0.00003 0.00000 0.00007 0.00007 1.22420 D52 -2.93752 0.00002 0.00000 0.00005 0.00005 -2.93748 D53 1.23473 -0.00008 0.00000 -0.00020 -0.00020 1.23453 D54 -1.90549 -0.00008 0.00000 -0.00022 -0.00022 -1.90571 D55 -2.95941 -0.00006 0.00000 -0.00016 -0.00016 -2.95957 D56 0.18356 -0.00007 0.00000 -0.00018 -0.00018 0.18338 D57 -0.88833 -0.00002 0.00000 -0.00006 -0.00006 -0.88839 D58 2.25464 -0.00003 0.00000 -0.00008 -0.00008 2.25456 D59 -3.13734 -0.00001 0.00000 -0.00002 -0.00002 -3.13736 D60 0.00714 -0.00001 0.00000 -0.00002 -0.00002 0.00712 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13948 0.00001 0.00000 0.00002 0.00002 3.13950 D64 -0.00580 0.00001 0.00000 0.00002 0.00002 -0.00578 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13712 0.00000 0.00000 0.00001 0.00001 3.13713 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00316 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13938 0.00000 0.00000 0.00000 0.00000 3.13939 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D75 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D76 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13958 0.00000 0.00000 -0.00001 -0.00001 -3.13958 D81 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D82 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 Item Value Threshold Converged? Maximum Force 0.019358 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028981 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.283899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354416 0.681147 0.325346 2 6 0 0.443380 -0.178371 0.949692 3 6 0 1.521214 0.095580 1.983392 4 1 0 2.427179 0.435775 1.453187 5 6 0 1.906415 -1.227828 2.688223 6 1 0 2.209074 -1.985867 1.953835 7 1 0 2.737599 -1.090808 3.386604 8 1 0 1.060618 -1.642672 3.250638 9 14 0 1.133605 1.446945 3.299556 10 6 0 -0.409365 0.966745 4.284451 11 1 0 -0.680806 1.746929 5.005267 12 1 0 -1.258884 0.826320 3.606506 13 1 0 -0.276021 0.031374 4.839926 14 6 0 0.889531 3.173964 2.548595 15 1 0 0.908431 3.925769 3.346827 16 1 0 1.682345 3.432145 1.836520 17 1 0 -0.069257 3.271691 2.028521 18 6 0 2.637502 1.558558 4.453082 19 6 0 3.849598 2.110150 3.993927 20 6 0 4.971680 2.199907 4.818382 21 6 0 4.908567 1.739328 6.135143 22 6 0 3.719500 1.191033 6.616804 23 6 0 2.601979 1.102931 5.783340 24 1 0 1.686055 0.673354 6.182501 25 1 0 3.660781 0.832318 7.641590 26 1 0 5.780190 1.809077 6.781025 27 1 0 5.893776 2.630530 4.435472 28 1 0 3.924067 2.481417 2.973031 29 6 0 -1.374418 0.294703 -0.708643 30 1 0 -2.381547 0.628642 -0.423338 31 1 0 -1.155882 0.758773 -1.680577 32 1 0 -1.407199 -0.790733 -0.853962 33 1 0 -0.272239 1.746978 0.531642 34 1 0 0.320824 -1.235176 0.694907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570991 1.518324 0.000000 4 H 3.011562 2.136853 1.103459 0.000000 5 C 3.786653 2.502862 1.548088 2.136372 0.000000 6 H 4.041834 2.719010 2.192361 2.482452 1.097975 7 H 4.698051 3.469080 2.203659 2.482925 1.094247 8 H 3.994971 2.796338 2.199904 3.068918 1.097168 9 Si 3.412709 2.939375 1.925803 2.470805 2.850505 10 C 3.969773 3.627544 3.127449 4.042767 3.567483 11 H 4.810830 4.627987 4.087490 4.898568 4.572919 12 H 3.406633 3.311460 3.301125 4.286766 3.883541 13 H 4.561775 3.961748 3.375495 4.352106 3.313373 14 C 3.564320 3.740815 3.192950 3.325952 4.519881 15 H 4.609957 4.775615 4.111546 4.251179 5.290491 16 H 3.741661 3.918842 3.343681 3.111262 4.742463 17 H 3.113364 3.650972 3.552368 3.821730 4.958242 18 C 5.172971 4.483841 3.079899 3.210023 3.378337 19 C 5.759711 5.109502 3.677243 3.358893 4.077121 20 C 7.131711 6.413148 4.936707 4.572875 5.067820 21 C 7.910277 7.106642 5.604740 5.456853 5.449604 22 C 7.512604 6.687629 5.244138 5.376192 4.957006 23 C 6.221565 5.446598 4.077060 4.384732 3.936495 24 H 6.202407 5.445362 4.241876 4.792924 3.984097 25 H 8.346981 7.493641 6.093910 6.322606 5.644276 26 H 8.976715 8.150823 6.640198 6.443174 6.401558 27 H 7.728722 7.053184 5.617648 5.072304 5.817117 28 H 5.343840 4.825303 3.527791 2.955545 4.232084 29 C 1.502955 2.505647 3.958710 4.375563 4.961922 30 H 2.161607 3.242946 4.616064 5.165500 5.613815 31 H 2.161504 3.217794 4.585993 4.771073 5.693037 32 H 2.159988 2.655711 4.172736 4.640013 4.870131 33 H 1.088718 2.096151 2.837457 3.139324 4.271633 34 H 2.065144 1.093970 2.207270 2.793528 2.547050 6 7 8 9 10 6 H 0.000000 7 H 1.770112 0.000000 8 H 1.765908 1.770679 0.000000 9 Si 3.840807 3.003426 3.090866 0.000000 10 C 4.583220 3.865622 3.168387 1.892450 0.000000 11 H 5.621068 4.728458 4.195316 2.508292 1.096332 12 H 4.760930 4.437974 3.406267 2.490662 1.095906 13 H 4.309812 3.528929 2.667371 2.522623 1.096016 14 C 5.358992 4.722912 4.870536 1.898976 3.093888 15 H 6.211243 5.339802 5.571351 2.489479 3.372173 16 H 5.444819 4.896266 5.304718 2.526382 4.055344 17 H 5.730470 5.362297 5.188559 2.528261 3.243096 18 C 4.358065 2.857715 3.765674 1.898627 3.108388 19 C 4.861136 3.442603 4.734401 2.880730 4.419337 20 C 5.775667 4.227282 5.702599 4.195784 5.546298 21 C 6.216725 4.503025 5.879201 4.730368 5.683515 22 C 5.841006 4.074937 5.141071 4.213844 4.747389 23 C 4.935600 3.251957 4.040880 2.905796 3.366513 24 H 5.022611 3.469157 3.788267 3.035625 2.842439 25 H 6.511542 4.759788 5.671586 5.061388 5.277740 26 H 7.103255 5.402665 6.830268 5.817432 6.727035 27 H 6.406768 4.990986 6.559230 5.034919 6.520781 28 H 4.892503 3.786759 5.028371 2.993898 4.774169 29 C 5.013103 5.966521 5.035745 4.866570 5.129713 30 H 5.793135 6.608920 5.523175 5.185157 5.115378 31 H 5.662591 6.652554 5.915800 5.524225 6.015156 32 H 4.731755 5.937323 4.864531 5.358601 5.521566 33 H 4.702518 5.026227 4.545236 3.118936 3.835511 34 H 2.390382 3.620342 2.691674 3.826040 4.273927 11 12 13 14 15 11 H 0.000000 12 H 1.771504 0.000000 13 H 1.770400 1.766150 0.000000 14 C 3.246171 3.353550 4.060121 0.000000 15 H 3.165983 3.790946 4.335734 1.096696 0.000000 16 H 4.297138 4.309756 4.941750 1.096477 1.767381 17 H 3.399987 3.144056 4.294928 1.095127 1.766812 18 C 3.369208 4.053972 3.312182 3.048280 3.133238 19 C 4.656104 5.281562 4.696568 3.461601 3.516486 20 C 5.673686 6.494252 5.678148 4.771233 4.653393 21 C 5.702435 6.727930 5.610227 5.574420 5.343811 22 C 4.718980 5.829170 4.523968 5.337702 5.106236 23 C 3.434649 4.440877 3.212654 4.205381 4.095499 24 H 2.853152 3.915586 2.462598 4.482497 4.384513 25 H 5.161016 6.362786 4.897881 6.253138 5.965724 26 H 6.700869 7.784082 6.603467 6.610213 6.325198 27 H 6.658120 7.423133 6.707130 5.375695 5.264642 28 H 5.086680 5.477555 5.208526 3.141365 3.364511 29 C 5.936230 4.349307 5.662370 4.901552 5.902786 30 H 5.797659 4.187970 5.700169 5.100099 5.992425 31 H 6.775150 5.288518 6.619685 5.282306 6.290155 32 H 6.426347 4.746855 5.863087 5.707117 6.727122 33 H 4.492243 3.357956 4.637308 2.730219 3.750517 34 H 5.336236 3.901622 4.375106 4.816648 5.832093 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.356941 4.017446 0.000000 19 C 3.331525 4.535352 1.408636 0.000000 20 C 4.607563 5.860298 2.448093 1.395296 0.000000 21 C 5.634918 6.632587 2.831915 2.417381 1.396415 22 C 5.658949 6.303663 2.446934 2.782299 2.412489 23 C 4.674222 5.092906 1.406571 2.402715 2.783879 24 H 5.147669 5.204616 2.163268 3.396345 3.871243 25 H 6.661243 7.167306 3.426530 3.869620 3.399892 26 H 6.623807 7.677341 3.919000 3.403784 2.158334 27 H 5.013312 6.462373 3.428230 2.155093 1.087344 28 H 2.687165 4.178907 2.167365 1.088859 2.140575 29 C 5.066083 4.249467 6.658546 7.259500 8.628486 30 H 5.429715 4.282991 7.059396 7.780377 9.165940 31 H 5.250945 4.610089 7.256114 7.686419 9.047671 32 H 5.883593 5.157721 7.074143 7.716933 9.044861 33 H 2.891866 2.146298 4.886695 5.395261 6.788223 34 H 4.994086 4.716199 5.224541 5.875966 7.101641 21 22 23 24 25 21 C 0.000000 22 C 1.395172 0.000000 23 C 2.418494 1.396881 0.000000 24 H 3.394573 2.142781 1.087559 0.000000 25 H 2.156159 1.087342 2.155780 2.460437 0.000000 26 H 1.087086 2.157635 3.405149 4.290692 2.487273 27 H 2.157257 3.399682 3.871206 4.958585 4.301050 28 H 3.393949 3.870920 3.397937 4.310277 4.958255 29 C 9.402140 8.967362 7.655770 7.549685 9.765687 30 H 9.868792 9.332881 7.973916 7.757867 10.079399 31 H 9.941052 9.633417 8.363613 8.361334 10.493258 32 H 9.753856 9.274847 7.982058 7.824550 10.024626 33 H 7.631515 7.298784 6.021317 6.076166 8.176589 34 H 7.713055 7.246126 6.046698 5.968252 7.980367 26 27 28 29 30 26 H 0.000000 27 H 2.487831 0.000000 28 H 4.289295 2.457789 0.000000 29 C 10.467897 9.205686 6.812516 0.000000 30 H 10.950353 9.802886 7.397896 1.098737 0.000000 31 H 10.991403 9.518782 7.101369 1.098988 1.760635 32 H 10.803268 9.642997 7.333160 1.095611 1.774659 33 H 8.700031 7.351210 4.910067 2.205042 2.571351 34 H 8.724275 7.745535 5.655640 2.680359 3.468010 31 32 33 34 31 H 0.000000 32 H 1.774097 0.000000 33 H 2.579009 3.106125 0.000000 34 H 3.435028 2.362750 3.044933 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2652933 0.3029374 0.2989463 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6534655236 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000293 -0.000738 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937193983 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005016373 0.006692839 -0.005776551 2 6 0.004349799 -0.006537918 0.006417920 3 6 0.001553660 -0.001735646 -0.000349625 4 1 -0.000470450 0.001345475 0.000087349 5 6 0.000116589 0.000054253 0.000059660 6 1 -0.000016222 0.000009258 -0.000000477 7 1 0.000017597 -0.000032319 0.000013017 8 1 -0.000001147 -0.000003155 0.000013611 9 14 0.000057917 -0.000048282 0.000026564 10 6 -0.000016674 -0.000022278 -0.000037271 11 1 0.000053304 -0.000055211 0.000072357 12 1 -0.000047457 0.000099283 0.000017286 13 1 -0.000033350 -0.000057578 -0.000093967 14 6 -0.000025103 0.000006121 -0.000006268 15 1 0.000040617 0.000010744 -0.000003712 16 1 -0.000029330 -0.000020317 -0.000030728 17 1 -0.000018319 0.000033477 0.000042247 18 6 -0.000030764 0.000020789 0.000040365 19 6 0.000015286 -0.000059128 -0.000015145 20 6 -0.000005102 0.000003913 0.000004823 21 6 -0.000005067 -0.000000727 0.000001058 22 6 -0.000000404 0.000002605 -0.000001423 23 6 -0.000024983 0.000084220 0.000023653 24 1 0.000001860 -0.000011250 -0.000003190 25 1 -0.000000550 -0.000003017 0.000000330 26 1 -0.000002056 0.000001366 0.000002274 27 1 -0.000001897 0.000003021 0.000002854 28 1 -0.000000808 -0.000000731 0.000001949 29 6 -0.000486231 0.000328521 -0.000412444 30 1 -0.000020035 -0.000043225 -0.000053347 31 1 -0.000069623 -0.000001135 0.000001133 32 1 0.000049779 0.000004046 0.000008084 33 1 -0.000230313 0.000343345 -0.000212896 34 1 0.000295850 -0.000411360 0.000160511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006692839 RMS 0.001451456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011233028 RMS 0.000864319 Search for a local minimum. Step number 143 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845585 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05738 0.00028 0.00000 0.00124 0.00124 2.05861 R4 2.86922 0.00065 0.00000 0.00287 0.00287 2.87209 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92546 0.00005 0.00000 0.00022 0.00022 2.92568 R8 3.63924 0.00002 0.00000 0.00011 0.00011 3.63935 R9 2.07487 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06783 0.00002 0.00000 0.00008 0.00008 2.06790 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57621 0.00002 0.00000 0.00009 0.00009 3.57630 R13 3.58854 0.00003 0.00000 0.00015 0.00015 3.58870 R14 3.58789 0.00000 0.00000 -0.00001 -0.00001 3.58787 R15 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R16 2.07096 0.00001 0.00000 0.00006 0.00006 2.07102 R17 2.07117 -0.00001 0.00000 -0.00002 -0.00002 2.07115 R18 2.07246 0.00000 0.00000 0.00002 0.00002 2.07247 R19 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R20 2.06949 0.00000 0.00000 -0.00001 -0.00001 2.06948 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65803 -0.00001 0.00000 -0.00003 -0.00003 2.65801 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05764 R25 2.63884 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R33 2.07679 -0.00002 0.00000 -0.00008 -0.00008 2.07671 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17062 0.00048 0.00000 0.00213 0.00213 2.17275 A2 2.09322 0.00014 0.00000 0.00064 0.00064 2.09386 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25170 0.00027 0.00000 0.00121 0.00121 2.25292 A5 2.03561 0.00029 0.00000 0.00131 0.00131 2.03692 A6 1.99587 -0.00057 0.00000 -0.00252 -0.00252 1.99335 A7 1.88739 -0.00003 0.00000 -0.00017 -0.00017 1.88722 A8 1.90960 0.00020 0.00000 0.00027 0.00027 1.90987 A9 2.03647 -0.00005 0.00000 0.00031 0.00031 2.03678 A10 1.85254 0.00039 0.00000 0.00003 0.00003 1.85256 A11 1.85178 -0.00034 0.00000 0.00006 0.00006 1.85183 A12 1.91643 -0.00013 0.00000 -0.00051 -0.00051 1.91592 A13 1.93292 -0.00002 0.00000 -0.00008 -0.00008 1.93284 A14 1.95254 0.00005 0.00000 0.00024 0.00024 1.95278 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94419 A16 1.87963 -0.00001 0.00000 -0.00006 -0.00006 1.87958 A17 1.86954 0.00000 0.00000 0.00000 0.00000 1.86954 A18 1.88152 -0.00002 0.00000 -0.00010 -0.00010 1.88142 A19 1.91955 0.00000 0.00000 -0.00002 -0.00002 1.91953 A20 1.97553 0.00003 0.00000 0.00012 0.00012 1.97565 A21 1.87240 -0.00001 0.00000 -0.00002 -0.00002 1.87238 A22 1.90899 -0.00001 0.00000 -0.00005 -0.00005 1.90894 A23 1.92255 0.00001 0.00000 0.00003 0.00003 1.92258 A24 1.86357 -0.00001 0.00000 -0.00006 -0.00006 1.86351 A25 1.94279 0.00001 0.00000 0.00003 0.00003 1.94281 A26 1.92047 0.00003 0.00000 0.00012 0.00012 1.92059 A27 1.96180 -0.00001 0.00000 -0.00006 -0.00006 1.96175 A28 1.88177 -0.00002 0.00000 -0.00007 -0.00007 1.88170 A29 1.87992 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87389 -0.00001 0.00000 -0.00003 -0.00003 1.87386 A31 1.91070 0.00001 0.00000 0.00003 0.00003 1.91072 A32 1.95846 -0.00001 0.00000 -0.00005 -0.00005 1.95841 A33 1.96220 0.00003 0.00000 0.00013 0.00013 1.96233 A34 1.87424 0.00000 0.00000 -0.00001 -0.00001 1.87423 A35 1.87504 -0.00002 0.00000 -0.00007 -0.00007 1.87497 A36 1.87928 -0.00001 0.00000 -0.00004 -0.00004 1.87925 A37 2.10199 0.00000 0.00000 0.00002 0.00002 2.10200 A38 2.13595 0.00000 0.00000 -0.00001 -0.00001 2.13594 A39 2.04524 0.00000 0.00000 0.00000 0.00000 2.04524 A40 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12193 0.00000 0.00000 0.00001 0.00001 2.12194 A53 2.09016 0.00000 0.00000 -0.00001 -0.00001 2.09016 A54 2.07109 0.00000 0.00000 0.00000 0.00000 2.07108 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88402 -0.00001 0.00000 -0.00005 -0.00005 1.88396 A60 1.88283 -0.00001 0.00000 -0.00003 -0.00003 1.88280 D1 3.11869 -0.00029 0.00000 -0.00006 -0.00006 3.11863 D2 -0.02192 0.00029 0.00000 0.00005 0.00005 -0.02187 D3 0.00852 -0.00030 0.00000 -0.00007 -0.00007 0.00845 D4 -3.13209 0.00029 0.00000 0.00003 0.00003 -3.13205 D5 2.14727 -0.00005 0.00000 -0.00020 -0.00020 2.14707 D6 -2.06334 -0.00002 0.00000 -0.00008 -0.00008 -2.06342 D7 0.04107 -0.00003 0.00000 -0.00015 -0.00015 0.04092 D8 -1.02454 -0.00003 0.00000 -0.00014 -0.00014 -1.02468 D9 1.04804 0.00000 0.00000 -0.00001 -0.00001 1.04803 D10 -3.13074 -0.00002 0.00000 -0.00009 -0.00009 -3.13083 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87644 0.00055 0.00000 -0.00008 -0.00008 2.87637 D13 0.68801 0.00059 0.00000 0.00015 0.00015 0.68816 D14 1.74436 0.00052 0.00000 -0.00010 -0.00010 1.74426 D15 -0.26612 -0.00002 0.00000 -0.00018 -0.00018 -0.26630 D16 -2.45455 0.00002 0.00000 0.00004 0.00004 -2.45451 D17 0.96530 0.00008 0.00000 -0.00016 -0.00016 0.96515 D18 3.06238 0.00009 0.00000 -0.00012 -0.00012 3.06226 D19 -1.11351 0.00009 0.00000 -0.00010 -0.00010 -1.11361 D20 -1.06739 -0.00019 0.00000 -0.00010 -0.00010 -1.06749 D21 1.02969 -0.00018 0.00000 -0.00006 -0.00006 1.02962 D22 3.13699 -0.00017 0.00000 -0.00004 -0.00004 3.13695 D23 -3.06178 0.00007 0.00000 0.00007 0.00007 -3.06172 D24 -0.96471 0.00007 0.00000 0.00010 0.00010 -0.96461 D25 1.14259 0.00008 0.00000 0.00013 0.00013 1.14272 D26 1.04192 0.00011 0.00000 -0.00011 -0.00011 1.04180 D27 -1.09912 0.00011 0.00000 -0.00012 -0.00012 -1.09924 D28 3.13293 0.00011 0.00000 -0.00010 -0.00010 3.13282 D29 -3.13797 -0.00022 0.00000 -0.00010 -0.00010 -3.13806 D30 1.00418 -0.00022 0.00000 -0.00011 -0.00011 1.00407 D31 -1.04696 -0.00022 0.00000 -0.00009 -0.00009 -1.04705 D32 -1.14308 -0.00001 0.00000 -0.00028 -0.00028 -1.14336 D33 2.99907 -0.00001 0.00000 -0.00029 -0.00029 2.99877 D34 0.94793 0.00000 0.00000 -0.00027 -0.00027 0.94765 D35 -3.08947 -0.00008 0.00000 -0.00036 -0.00036 -3.08983 D36 -1.00443 -0.00008 0.00000 -0.00036 -0.00036 -1.00479 D37 1.08301 -0.00008 0.00000 -0.00035 -0.00035 1.08266 D38 -0.90968 -0.00006 0.00000 -0.00025 -0.00025 -0.90994 D39 1.17536 -0.00006 0.00000 -0.00025 -0.00025 1.17511 D40 -3.02039 -0.00005 0.00000 -0.00024 -0.00024 -3.02063 D41 1.13346 -0.00008 0.00000 -0.00034 -0.00034 1.13312 D42 -3.06469 -0.00007 0.00000 -0.00033 -0.00033 -3.06502 D43 -0.97725 -0.00007 0.00000 -0.00033 -0.00033 -0.97758 D44 -2.91125 0.00004 0.00000 0.00016 0.00016 -2.91109 D45 -0.83210 0.00003 0.00000 0.00014 0.00014 -0.83197 D46 1.28941 0.00003 0.00000 0.00014 0.00014 1.28955 D47 1.22505 0.00003 0.00000 0.00013 0.00013 1.22518 D48 -2.97899 0.00003 0.00000 0.00011 0.00011 -2.97888 D49 -0.85748 0.00003 0.00000 0.00012 0.00012 -0.85736 D50 -0.85495 0.00004 0.00000 0.00016 0.00016 -0.85479 D51 1.22420 0.00003 0.00000 0.00014 0.00014 1.22433 D52 -2.93748 0.00003 0.00000 0.00015 0.00015 -2.93733 D53 1.23453 -0.00004 0.00000 -0.00020 -0.00020 1.23433 D54 -1.90571 -0.00005 0.00000 -0.00023 -0.00023 -1.90594 D55 -2.95957 -0.00005 0.00000 -0.00022 -0.00022 -2.95978 D56 0.18338 -0.00006 0.00000 -0.00025 -0.00025 0.18313 D57 -0.88839 -0.00007 0.00000 -0.00029 -0.00029 -0.88868 D58 2.25456 -0.00007 0.00000 -0.00032 -0.00032 2.25424 D59 -3.13736 -0.00001 0.00000 -0.00003 -0.00003 -3.13739 D60 0.00712 -0.00001 0.00000 -0.00003 -0.00003 0.00709 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13950 0.00001 0.00000 0.00003 0.00003 3.13953 D64 -0.00578 0.00001 0.00000 0.00004 0.00004 -0.00574 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00078 D66 3.13713 0.00000 0.00000 0.00001 0.00001 3.13714 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14129 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D74 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D76 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13884 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00117 0.00000 0.00000 0.00000 0.00000 0.00116 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13958 0.00000 0.00000 -0.00001 -0.00001 -3.13959 D81 3.13913 0.00000 0.00000 0.00000 0.00000 3.13914 D82 0.00119 0.00000 0.00000 -0.00001 -0.00001 0.00118 Item Value Threshold Converged? Maximum Force 0.011233 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029050 0.001800 NO RMS Displacement 0.008463 0.001200 NO Predicted change in Energy=-3.697019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367333 0.689025 0.312814 2 6 0 0.447383 -0.184840 0.952082 3 6 0 1.525468 0.091667 1.987073 4 1 0 2.431349 0.431838 1.456785 5 6 0 1.911543 -1.230342 2.694302 6 1 0 2.215146 -1.989250 1.961247 7 1 0 2.742309 -1.091695 3.392922 8 1 0 1.065816 -1.645018 3.257004 9 14 0 1.136426 1.444294 3.301601 10 6 0 -0.406694 0.964162 4.286383 11 1 0 -0.678768 1.744784 5.006480 12 1 0 -1.256014 0.822756 3.608346 13 1 0 -0.273043 0.029317 4.842642 14 6 0 0.891535 3.170478 2.548785 15 1 0 0.909780 3.923132 3.346244 16 1 0 1.684417 3.428357 1.836686 17 1 0 -0.067131 3.267242 2.028317 18 6 0 2.639783 1.558137 4.455601 19 6 0 3.851784 2.109762 3.996272 20 6 0 4.973454 2.201160 4.821103 21 6 0 4.910001 1.742244 6.138422 22 6 0 3.721015 1.193957 6.620257 23 6 0 2.603915 1.104209 5.786415 24 1 0 1.688039 0.674662 6.185720 25 1 0 3.662028 0.836526 7.645476 26 1 0 5.781302 1.813274 6.784599 27 1 0 5.895497 2.631766 4.438046 28 1 0 3.926510 2.479754 2.974934 29 6 0 -1.387704 0.301309 -0.722383 30 1 0 -2.395231 0.634881 -0.438122 31 1 0 -1.169139 0.764617 -1.694628 32 1 0 -1.419776 -0.784260 -0.866759 33 1 0 -0.287611 1.756202 0.516552 34 1 0 0.327820 -1.243479 0.700194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596665 1.519845 0.000000 4 H 3.034376 2.138022 1.103423 0.000000 5 C 3.814280 2.504430 1.548204 2.136466 0.000000 6 H 4.069359 2.720164 2.192382 2.482517 1.097946 7 H 4.725240 3.470845 2.203965 2.483238 1.094287 8 H 4.021184 2.797721 2.200018 3.069006 1.097198 9 Si 3.429952 2.940934 1.925860 2.470878 2.850140 10 C 3.983278 3.628666 3.127511 4.042831 3.567183 11 H 4.821008 4.629234 4.087575 4.898672 4.572445 12 H 3.415871 3.312484 3.301463 4.287036 3.883826 13 H 4.578586 3.962490 3.375323 4.351987 3.312782 14 C 3.569583 3.742310 3.193191 3.326206 4.519824 15 H 4.614343 4.777159 4.111756 4.251395 5.290260 16 H 3.746439 3.920200 3.343857 3.111489 4.742422 17 H 3.111314 3.652379 3.552794 3.822116 4.958523 18 C 5.192378 4.485446 3.079913 3.210123 3.377591 19 C 5.778175 5.110992 3.677138 3.358878 4.076268 20 C 7.150890 6.414643 4.936629 4.572902 5.066931 21 C 7.930777 7.108215 5.604745 5.456977 5.448759 22 C 7.533484 6.689241 5.244222 5.376384 4.956262 23 C 6.241874 5.448215 4.077167 4.384924 3.935819 24 H 6.222201 5.446920 4.242046 4.793151 3.983591 25 H 8.368121 7.495242 6.094033 6.322835 5.643604 26 H 8.997424 8.152386 6.640204 6.443302 6.400715 27 H 7.746924 7.054584 5.617520 5.072270 5.816219 28 H 5.360101 4.826626 3.527582 2.955376 4.231271 29 C 1.504365 2.531347 3.983927 4.398975 4.990463 30 H 2.163148 3.268802 4.642039 5.189198 5.642645 31 H 2.162968 3.243407 4.611799 4.796422 5.721291 32 H 2.160926 2.674654 4.193574 4.659283 4.896717 33 H 1.089372 2.120741 2.867117 3.167132 4.300967 34 H 2.089946 1.094742 2.207494 2.793555 2.546530 6 7 8 9 10 6 H 0.000000 7 H 1.770085 0.000000 8 H 1.765911 1.770669 0.000000 9 Si 3.840496 3.003072 3.090441 0.000000 10 C 4.582897 3.865365 3.167922 1.892496 0.000000 11 H 5.620604 4.727891 4.194639 2.508353 1.096327 12 H 4.761225 4.438256 3.406500 2.490818 1.095935 13 H 4.309076 3.528556 2.666493 2.522613 1.096003 14 C 5.359099 4.722716 4.870415 1.899056 3.093941 15 H 6.211156 5.339366 5.571050 2.489577 3.372309 16 H 5.444966 4.896108 5.304630 2.526415 4.055369 17 H 5.730968 5.362409 5.188790 2.528426 3.243199 18 C 4.357301 2.856818 3.764865 1.898621 3.108450 19 C 4.860228 3.441554 4.733552 2.880727 4.419412 20 C 5.774650 4.226181 5.701678 4.195774 5.546358 21 C 6.215713 4.501985 5.878254 4.730348 5.683546 22 C 5.840105 4.074035 5.140168 4.213816 4.747394 23 C 4.934829 3.251147 4.040039 2.905767 3.366523 24 H 5.021996 3.468606 3.787539 3.035582 2.842393 25 H 6.510680 4.759007 5.670720 5.061354 5.277717 26 H 7.102210 5.401647 6.829313 5.817413 6.727062 27 H 6.405725 4.989894 6.558320 5.034914 6.520853 28 H 4.891659 3.785801 5.027611 2.993904 4.774262 29 C 5.042723 5.994431 5.063938 4.885703 5.146795 30 H 5.822251 6.637189 5.552544 5.207041 5.136502 31 H 5.692327 6.680455 5.943065 5.544357 6.032714 32 H 4.760491 5.963418 4.891267 5.373625 5.535178 33 H 4.730681 5.056128 4.572760 3.143511 3.853976 34 H 2.389231 3.619886 2.691309 3.826916 4.274803 11 12 13 14 15 11 H 0.000000 12 H 1.771476 0.000000 13 H 1.770391 1.766144 0.000000 14 C 3.246339 3.353571 4.060162 0.000000 15 H 3.166239 3.791002 4.335905 1.096705 0.000000 16 H 4.297285 4.309765 4.941751 1.096471 1.767380 17 H 3.400211 3.144113 4.294996 1.095121 1.766771 18 C 3.369137 4.054117 3.312348 3.048272 3.133175 19 C 4.656139 5.281712 4.696680 3.461707 3.516566 20 C 5.673646 6.494386 5.678301 4.771276 4.653369 21 C 5.702248 6.728037 5.610446 5.574353 5.343621 22 C 4.718662 5.829255 4.524246 5.337553 5.105937 23 C 3.434333 4.440974 3.212941 4.205230 4.095223 24 H 2.852638 3.915640 2.462960 4.482278 4.384161 25 H 5.160595 6.362841 4.898189 6.252938 5.965350 26 H 6.700664 7.784184 6.603695 6.610139 6.324990 27 H 6.658139 7.423277 6.707260 5.375794 5.264697 28 H 5.086840 5.477720 5.208572 3.141621 3.364799 29 C 5.950301 4.363997 5.682073 4.911986 5.911833 30 H 5.815653 4.207971 5.723361 5.114068 6.004758 31 H 6.790143 5.304005 6.639244 5.295385 6.301469 32 H 6.437399 4.757719 5.879980 5.713848 6.733184 33 H 4.506949 3.371694 4.658047 2.742359 3.759853 34 H 5.337325 3.903231 4.375034 4.818515 5.833878 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.356958 4.017479 0.000000 19 C 3.331664 4.535472 1.408623 0.000000 20 C 4.607660 5.860349 2.448079 1.395293 0.000000 21 C 5.634918 6.632528 2.831902 2.417374 1.396409 22 C 5.658871 6.303528 2.446921 2.782282 2.412470 23 C 4.674131 5.092789 1.406557 2.402691 2.783854 24 H 5.147519 5.204430 2.163252 3.396320 3.871218 25 H 6.661125 7.167112 3.426516 3.869603 3.399875 26 H 6.623806 7.677266 3.918988 3.403778 2.158330 27 H 5.013465 6.462474 3.428215 2.155090 1.087344 28 H 2.687460 4.179162 2.167353 1.088857 2.140571 29 C 5.075943 4.255235 6.679206 7.279317 8.648931 30 H 5.442590 4.293331 7.081828 7.801559 9.187502 31 H 5.263884 4.619294 7.277560 7.707492 9.069171 32 H 5.889887 5.160018 7.091852 7.733938 9.062997 33 H 2.903059 2.148788 4.911718 5.419230 6.812192 34 H 4.995801 4.718740 5.224682 5.875941 7.101362 21 22 23 24 25 21 C 0.000000 22 C 1.395159 0.000000 23 C 2.418477 1.396875 0.000000 24 H 3.394555 2.142774 1.087559 0.000000 25 H 2.156148 1.087342 2.155776 2.460431 0.000000 26 H 1.087086 2.157624 3.405133 4.290675 2.487261 27 H 2.157251 3.399663 3.871181 4.958561 4.301032 28 H 3.393940 3.870901 3.397912 4.310250 4.958237 29 C 9.423801 8.989449 7.677377 7.571095 9.788122 30 H 9.891592 9.356374 7.997286 7.781385 10.103247 31 H 9.963351 9.655840 8.385539 8.382807 10.515841 32 H 9.773529 9.294971 8.001321 7.843751 10.045389 33 H 7.656421 7.323962 6.046278 6.100196 8.201647 34 H 7.712668 7.245827 6.046643 5.968287 7.979994 26 27 28 29 30 26 H 0.000000 27 H 2.487826 0.000000 28 H 4.289288 2.457786 0.000000 29 C 10.489779 9.225296 6.830568 0.000000 30 H 10.973240 9.823479 7.417339 1.098720 0.000000 31 H 11.013882 9.539656 7.121247 1.098947 1.760381 32 H 10.823400 9.660405 7.348141 1.095597 1.774600 33 H 8.724871 7.373979 4.932139 2.204967 2.571152 34 H 8.723771 7.745198 5.655747 2.711664 3.498430 31 32 33 34 31 H 0.000000 32 H 1.774037 0.000000 33 H 2.578691 3.106331 0.000000 34 H 3.465330 2.391719 3.067665 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2645733 0.3019797 0.2979932 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5641579136 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936968773 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011307771 -0.011115461 0.007122261 2 6 -0.011987314 0.011399760 -0.006467736 3 6 0.000501078 -0.001307416 -0.001233988 4 1 -0.000457449 0.001409344 0.000062141 5 6 -0.000110752 -0.000063439 -0.000107843 6 1 0.000003645 -0.000021799 -0.000010781 7 1 -0.000002876 0.000052760 -0.000052593 8 1 0.000021560 0.000021289 -0.000003014 9 14 -0.000159329 0.000095111 -0.000030883 10 6 -0.000027033 -0.000036238 -0.000055557 11 1 0.000073372 -0.000048955 0.000082005 12 1 0.000012964 0.000096319 -0.000001906 13 1 -0.000035989 -0.000065379 -0.000074680 14 6 -0.000001648 -0.000039447 -0.000040380 15 1 0.000045239 -0.000007881 -0.000001016 16 1 -0.000022951 -0.000014175 -0.000032664 17 1 -0.000025901 -0.000023283 0.000031191 18 6 -0.000025826 0.000005574 0.000026650 19 6 0.000024964 -0.000059895 -0.000023642 20 6 0.000000373 0.000008428 0.000000122 21 6 0.000003785 0.000001955 0.000002718 22 6 -0.000004165 0.000000698 0.000007084 23 6 -0.000034653 0.000073785 0.000036200 24 1 0.000001863 -0.000010694 -0.000004067 25 1 -0.000001160 -0.000002755 0.000000100 26 1 -0.000001950 0.000001424 0.000001734 27 1 -0.000002434 0.000003369 0.000002698 28 1 -0.000000909 0.000001499 -0.000000415 29 6 0.000827805 -0.000565605 0.000723102 30 1 0.000026511 0.000011090 0.000121780 31 1 0.000084815 0.000063668 0.000013966 32 1 -0.000029448 0.000000558 -0.000070417 33 1 0.000462102 -0.000579388 0.000303222 34 1 -0.000466060 0.000715180 -0.000325392 ------------------------------------------------------------------- Cartesian Forces: Max 0.011987314 RMS 0.002478300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019358087 RMS 0.001477685 Search for a local minimum. Step number 144 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847146 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05861 -0.00048 0.00000 -0.00123 -0.00123 2.05738 R4 2.87209 -0.00111 0.00000 -0.00287 -0.00287 2.86922 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92568 -0.00009 0.00000 -0.00023 -0.00023 2.92546 R8 3.63935 -0.00004 0.00000 -0.00011 -0.00011 3.63924 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06790 -0.00003 0.00000 -0.00008 -0.00008 2.06783 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57630 -0.00004 0.00000 -0.00009 -0.00009 3.57621 R13 3.58870 -0.00006 0.00000 -0.00015 -0.00015 3.58855 R14 3.58787 0.00000 0.00000 0.00001 0.00001 3.58788 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R16 2.07102 -0.00002 0.00000 -0.00006 -0.00006 2.07096 R17 2.07115 0.00001 0.00000 0.00003 0.00003 2.07117 R18 2.07247 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R19 2.07203 0.00000 0.00000 0.00001 0.00001 2.07204 R20 2.06948 0.00000 0.00000 0.00001 0.00001 2.06949 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65801 0.00001 0.00000 0.00002 0.00002 2.65803 R23 2.63672 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 R25 2.63883 0.00001 0.00000 0.00001 0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 0.00001 0.00000 0.00003 0.00003 2.07631 R33 2.07671 0.00003 0.00000 0.00008 0.00008 2.07679 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17275 -0.00082 0.00000 -0.00212 -0.00212 2.17062 A2 2.09386 -0.00025 0.00000 -0.00064 -0.00064 2.09322 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25292 -0.00047 0.00000 -0.00122 -0.00122 2.25170 A5 2.03692 -0.00051 0.00000 -0.00131 -0.00131 2.03561 A6 1.99335 0.00098 0.00000 0.00253 0.00253 1.99588 A7 1.88722 0.00007 0.00000 0.00016 0.00016 1.88738 A8 1.90987 0.00004 0.00000 -0.00026 -0.00026 1.90961 A9 2.03678 -0.00025 0.00000 -0.00034 -0.00034 2.03644 A10 1.85256 0.00038 0.00000 -0.00001 -0.00001 1.85255 A11 1.85183 -0.00038 0.00000 -0.00007 -0.00007 1.85176 A12 1.91592 0.00020 0.00000 0.00054 0.00054 1.91646 A13 1.93284 0.00003 0.00000 0.00008 0.00008 1.93292 A14 1.95278 -0.00009 0.00000 -0.00024 -0.00024 1.95254 A15 1.94419 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87958 0.00002 0.00000 0.00006 0.00006 1.87964 A17 1.86954 0.00000 0.00000 -0.00001 -0.00001 1.86953 A18 1.88142 0.00004 0.00000 0.00010 0.00010 1.88152 A19 1.91953 0.00002 0.00000 0.00004 0.00004 1.91957 A20 1.97565 -0.00006 0.00000 -0.00016 -0.00016 1.97549 A21 1.87238 0.00001 0.00000 0.00003 0.00003 1.87241 A22 1.90894 0.00003 0.00000 0.00007 0.00007 1.90902 A23 1.92258 -0.00002 0.00000 -0.00005 -0.00005 1.92253 A24 1.86351 0.00002 0.00000 0.00006 0.00006 1.86357 A25 1.94281 -0.00001 0.00000 -0.00002 -0.00002 1.94280 A26 1.92059 -0.00004 0.00000 -0.00011 -0.00011 1.92048 A27 1.96175 0.00001 0.00000 0.00003 0.00003 1.96178 A28 1.88170 0.00003 0.00000 0.00007 0.00007 1.88177 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87386 0.00001 0.00000 0.00003 0.00003 1.87390 A31 1.91072 0.00000 0.00000 -0.00001 -0.00001 1.91072 A32 1.95841 0.00001 0.00000 0.00002 0.00002 1.95844 A33 1.96233 -0.00005 0.00000 -0.00012 -0.00012 1.96220 A34 1.87423 0.00000 0.00000 0.00000 0.00000 1.87424 A35 1.87497 0.00003 0.00000 0.00007 0.00007 1.87504 A36 1.87925 0.00001 0.00000 0.00004 0.00004 1.87928 A37 2.10200 0.00000 0.00000 -0.00001 -0.00001 2.10200 A38 2.13594 0.00000 0.00000 0.00000 0.00000 2.13594 A39 2.04524 0.00000 0.00000 0.00001 0.00001 2.04525 A40 2.12301 0.00000 0.00000 0.00000 0.00000 2.12301 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 -0.00001 -0.00001 2.12193 A53 2.09016 0.00000 0.00000 0.00000 0.00000 2.09016 A54 2.07108 0.00000 0.00000 0.00001 0.00001 2.07109 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88396 0.00002 0.00000 0.00005 0.00005 1.88401 A60 1.88280 0.00001 0.00000 0.00003 0.00003 1.88283 D1 3.11863 -0.00026 0.00000 0.00005 0.00005 3.11868 D2 -0.02187 0.00028 0.00000 -0.00001 -0.00001 -0.02188 D3 0.00845 -0.00027 0.00000 0.00003 0.00003 0.00848 D4 -3.13205 0.00027 0.00000 -0.00003 -0.00003 -3.13208 D5 2.14707 0.00001 0.00000 0.00001 0.00001 2.14708 D6 -2.06342 -0.00004 0.00000 -0.00011 -0.00011 -2.06353 D7 0.04092 -0.00001 0.00000 -0.00004 -0.00004 0.04088 D8 -1.02468 -0.00001 0.00000 -0.00002 -0.00002 -1.02470 D9 1.04803 -0.00006 0.00000 -0.00015 -0.00015 1.04788 D10 -3.13083 -0.00003 0.00000 -0.00007 -0.00007 -3.13090 D11 -1.39626 0.00110 0.00000 0.00000 0.00000 -1.39626 D12 2.87637 0.00059 0.00000 0.00006 0.00006 2.87643 D13 0.68816 0.00049 0.00000 -0.00019 -0.00019 0.68796 D14 1.74426 0.00057 0.00000 0.00005 0.00005 1.74431 D15 -0.26630 0.00006 0.00000 0.00011 0.00011 -0.26618 D16 -2.45451 -0.00004 0.00000 -0.00014 -0.00014 -2.45465 D17 0.96515 0.00015 0.00000 0.00010 0.00010 0.96524 D18 3.06226 0.00014 0.00000 0.00007 0.00007 3.06232 D19 -1.11361 0.00013 0.00000 0.00004 0.00004 -1.11357 D20 -1.06749 -0.00015 0.00000 0.00004 0.00004 -1.06744 D21 1.02962 -0.00016 0.00000 0.00001 0.00001 1.02964 D22 3.13695 -0.00017 0.00000 -0.00002 -0.00002 3.13693 D23 -3.06172 0.00000 0.00000 -0.00013 -0.00013 -3.06185 D24 -0.96461 -0.00001 0.00000 -0.00016 -0.00016 -0.96477 D25 1.14272 -0.00002 0.00000 -0.00019 -0.00019 1.14253 D26 1.04180 0.00011 0.00000 -0.00008 -0.00008 1.04173 D27 -1.09924 0.00010 0.00000 -0.00009 -0.00009 -1.09933 D28 3.13282 0.00010 0.00000 -0.00009 -0.00009 3.13273 D29 -3.13806 -0.00025 0.00000 -0.00014 -0.00014 -3.13820 D30 1.00407 -0.00025 0.00000 -0.00015 -0.00015 1.00393 D31 -1.04705 -0.00026 0.00000 -0.00015 -0.00015 -1.04720 D32 -1.14336 0.00009 0.00000 0.00007 0.00007 -1.14329 D33 2.99877 0.00008 0.00000 0.00006 0.00006 2.99884 D34 0.94765 0.00008 0.00000 0.00006 0.00006 0.94771 D35 -3.08983 -0.00005 0.00000 -0.00012 -0.00012 -3.08996 D36 -1.00479 -0.00004 0.00000 -0.00011 -0.00011 -1.00490 D37 1.08266 -0.00005 0.00000 -0.00012 -0.00012 1.08253 D38 -0.90994 -0.00010 0.00000 -0.00025 -0.00025 -0.91019 D39 1.17511 -0.00009 0.00000 -0.00024 -0.00024 1.17487 D40 -3.02063 -0.00010 0.00000 -0.00025 -0.00025 -3.02088 D41 1.13312 -0.00006 0.00000 -0.00016 -0.00016 1.13296 D42 -3.06502 -0.00006 0.00000 -0.00015 -0.00015 -3.06517 D43 -0.97758 -0.00006 0.00000 -0.00016 -0.00016 -0.97774 D44 -2.91109 0.00003 0.00000 0.00006 0.00006 -2.91103 D45 -0.83197 0.00003 0.00000 0.00008 0.00008 -0.83189 D46 1.28955 0.00002 0.00000 0.00006 0.00006 1.28961 D47 1.22518 0.00003 0.00000 0.00007 0.00007 1.22525 D48 -2.97888 0.00003 0.00000 0.00009 0.00009 -2.97879 D49 -0.85736 0.00003 0.00000 0.00006 0.00006 -0.85729 D50 -0.85479 0.00002 0.00000 0.00005 0.00005 -0.85474 D51 1.22433 0.00003 0.00000 0.00007 0.00007 1.22440 D52 -2.93733 0.00002 0.00000 0.00005 0.00005 -2.93729 D53 1.23433 -0.00008 0.00000 -0.00020 -0.00020 1.23413 D54 -1.90594 -0.00008 0.00000 -0.00022 -0.00022 -1.90616 D55 -2.95978 -0.00006 0.00000 -0.00016 -0.00016 -2.95994 D56 0.18313 -0.00007 0.00000 -0.00018 -0.00018 0.18295 D57 -0.88868 -0.00002 0.00000 -0.00006 -0.00006 -0.88874 D58 2.25424 -0.00003 0.00000 -0.00008 -0.00008 2.25416 D59 -3.13739 -0.00001 0.00000 -0.00002 -0.00002 -3.13741 D60 0.00709 -0.00001 0.00000 -0.00002 -0.00002 0.00707 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13953 0.00001 0.00000 0.00002 0.00002 3.13955 D64 -0.00574 0.00001 0.00000 0.00002 0.00002 -0.00571 D65 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13714 0.00000 0.00000 0.00001 0.00001 3.13714 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00194 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13959 0.00000 0.00000 -0.00001 -0.00001 -3.13960 D81 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D82 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 Item Value Threshold Converged? Maximum Force 0.019358 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028972 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.277870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354604 0.681105 0.325477 2 6 0 0.443405 -0.178342 0.949651 3 6 0 1.521323 0.095702 1.983238 4 1 0 2.427161 0.436085 1.452936 5 6 0 1.906819 -1.227685 2.687943 6 1 0 2.209449 -1.985652 1.953470 7 1 0 2.738101 -1.090584 3.386189 8 1 0 1.061174 -1.642664 3.250485 9 14 0 1.133645 1.446964 3.299490 10 6 0 -0.409349 0.966696 4.284312 11 1 0 -0.680538 1.746611 5.005515 12 1 0 -1.258970 0.826778 3.606393 13 1 0 -0.276156 0.031040 4.839345 14 6 0 0.889617 3.174014 2.548577 15 1 0 0.908696 3.925824 3.346799 16 1 0 1.682366 3.432110 1.836397 17 1 0 -0.069228 3.271829 2.028621 18 6 0 2.637482 1.558518 4.453094 19 6 0 3.849738 2.109728 3.993901 20 6 0 4.971757 2.199481 4.818442 21 6 0 4.908416 1.739283 6.135327 22 6 0 3.719188 1.191370 6.617023 23 6 0 2.601731 1.103270 5.783474 24 1 0 1.685679 0.673983 6.182654 25 1 0 3.660295 0.832950 7.641903 26 1 0 5.779990 1.809030 6.781275 27 1 0 5.893983 2.629801 4.435504 28 1 0 3.924385 2.480695 2.972908 29 6 0 -1.374668 0.294596 -0.708425 30 1 0 -2.381846 0.628180 -0.422877 31 1 0 -1.156430 0.758944 -1.680292 32 1 0 -1.407162 -0.790817 -0.853977 33 1 0 -0.272591 1.746928 0.531883 34 1 0 0.321017 -1.235140 0.694759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570987 1.518325 0.000000 4 H 3.011547 2.136844 1.103460 0.000000 5 C 3.786655 2.502870 1.548085 2.136382 0.000000 6 H 4.041822 2.718995 2.192359 2.482487 1.097976 7 H 4.698049 3.469082 2.203654 2.482915 1.094246 8 H 3.994997 2.796376 2.199902 3.068925 1.097168 9 Si 3.412649 2.939352 1.925804 2.470794 2.850532 10 C 3.969500 3.627432 3.127469 4.042774 3.567679 11 H 4.810851 4.628037 4.087523 4.898580 4.572963 12 H 3.406392 3.311589 3.301383 4.286908 3.884145 13 H 4.561112 3.961228 3.375271 4.351982 3.313351 14 C 3.564387 3.740850 3.192908 3.325767 4.519853 15 H 4.610044 4.775666 4.111501 4.250968 5.290462 16 H 3.741677 3.918763 3.343518 3.110937 4.742277 17 H 3.113517 3.651116 3.552421 3.821625 4.958335 18 C 5.172973 4.483834 3.079907 3.210146 3.378247 19 C 5.759756 5.109386 3.677035 3.358767 4.076615 20 C 7.131783 6.413077 4.936574 4.572873 5.067380 21 C 7.910340 7.106676 5.604783 5.457081 5.449490 22 C 7.512637 6.687748 5.244336 5.376578 4.957235 23 C 6.221564 5.446718 4.077286 4.385107 3.936821 24 H 6.202365 5.445551 4.242230 4.793394 3.984752 25 H 8.347009 7.493819 6.094195 6.323087 5.644698 26 H 8.976792 8.150867 6.640248 6.443418 6.401442 27 H 7.728814 7.053058 5.617421 5.072175 5.816497 28 H 5.343890 4.825066 3.527370 2.955068 4.231295 29 C 1.502955 2.505649 3.958709 4.375546 4.961936 30 H 2.161607 3.242893 4.616022 5.165474 5.613740 31 H 2.161503 3.217853 4.586034 4.771109 5.693124 32 H 2.159988 2.655711 4.172737 4.639954 4.870166 33 H 1.088719 2.096150 2.837447 3.139316 4.271620 34 H 2.065146 1.093970 2.207273 2.793504 2.547077 6 7 8 9 10 6 H 0.000000 7 H 1.770114 0.000000 8 H 1.765906 1.770676 0.000000 9 Si 3.840830 3.003489 3.090866 0.000000 10 C 4.583370 3.865937 3.168595 1.892448 0.000000 11 H 5.621102 4.728529 4.195340 2.508300 1.096333 12 H 4.761496 4.438620 3.407034 2.490668 1.095905 13 H 4.309704 3.529228 2.667247 2.522604 1.096018 14 C 5.358942 4.722847 4.870574 1.898979 3.093920 15 H 6.211189 5.339721 5.571408 2.489495 3.372330 16 H 5.444600 4.896038 5.304607 2.526369 4.055345 17 H 5.730543 5.362344 5.188738 2.528268 3.243063 18 C 4.358036 2.857648 3.765446 1.898624 3.108363 19 C 4.860664 3.441954 4.733836 2.880734 4.419353 20 C 5.775271 4.226712 5.702038 4.195784 5.546292 21 C 6.216711 4.502907 5.878874 4.730362 5.683465 22 C 5.841363 4.075308 5.141048 4.213834 4.747298 23 C 4.936016 3.252471 4.040978 2.905784 3.366413 24 H 5.023345 3.470088 3.788730 3.035602 2.842275 25 H 6.512123 4.760412 5.671741 5.061376 5.277623 26 H 7.103245 5.402542 6.829927 5.817426 6.726981 27 H 6.406145 4.990182 6.558527 5.034923 6.520795 28 H 4.891678 3.785776 5.027635 2.993908 4.774224 29 C 5.013094 5.966528 5.035799 4.866515 5.129423 30 H 5.793025 6.608857 5.523107 5.185084 5.114975 31 H 5.662700 6.652620 5.915915 5.524133 6.014798 32 H 4.731729 5.937346 4.864662 5.358606 5.521458 33 H 4.702508 5.026211 4.545224 3.118834 3.835125 34 H 2.390355 3.620357 2.691773 3.826051 4.273921 11 12 13 14 15 11 H 0.000000 12 H 1.771502 0.000000 13 H 1.770402 1.766152 0.000000 14 C 3.246445 3.353344 4.060164 0.000000 15 H 3.166381 3.790811 4.336002 1.096695 0.000000 16 H 4.297386 4.309535 4.941738 1.096478 1.767380 17 H 3.400277 3.143744 4.294846 1.095128 1.766815 18 C 3.368947 4.053972 3.312350 3.048285 3.133166 19 C 4.656030 5.281574 4.696671 3.461789 3.516628 20 C 5.673493 6.494254 5.678306 4.771359 4.653436 21 C 5.702012 6.727914 5.610477 5.574403 5.343651 22 C 4.718352 5.829141 4.524299 5.337566 5.105925 23 C 3.434006 4.440849 3.212987 4.205219 4.095188 24 H 2.852222 3.915537 2.463057 4.482230 4.384090 25 H 5.160247 6.362747 4.898268 6.252936 5.965324 26 H 6.700421 7.784064 6.603730 6.610194 6.325026 27 H 6.658022 7.423143 6.707254 5.375903 5.264793 28 H 5.086814 5.477582 5.208544 3.141745 3.364903 29 C 5.936268 4.349052 5.661620 4.901642 5.902915 30 H 5.797653 4.187518 5.699254 5.100322 5.992711 31 H 6.775100 5.288115 6.618942 5.282254 6.290113 32 H 6.426521 4.746944 5.862469 5.707229 6.727290 33 H 4.492193 3.357414 4.636649 2.730266 3.750570 34 H 5.336344 3.901983 4.374633 4.816698 5.832172 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357037 4.017434 0.000000 19 C 3.331819 4.535537 1.408636 0.000000 20 C 4.607826 5.860423 2.448092 1.395296 0.000000 21 C 5.635056 6.632546 2.831912 2.417381 1.396416 22 C 5.658971 6.303478 2.446932 2.782300 2.412490 23 C 4.674199 5.092699 1.406570 2.402717 2.783880 24 H 5.147546 5.204276 2.163264 3.396344 3.871244 25 H 6.661211 7.167036 3.426528 3.869621 3.399893 26 H 6.623951 7.677294 3.918997 3.403784 2.158334 27 H 5.013659 6.462597 3.428229 2.155093 1.087344 28 H 2.687656 4.179295 2.167367 1.088860 2.140576 29 C 5.066120 4.249649 6.658538 7.259545 8.628555 30 H 5.429932 4.283332 7.059340 7.780460 9.166019 31 H 5.250874 4.610059 7.256136 7.686534 9.047838 32 H 5.883571 5.157959 7.074145 7.716871 9.044824 33 H 2.891962 2.146370 4.886708 5.395441 6.788415 34 H 4.993979 4.716381 5.224521 5.875743 7.101462 21 22 23 24 25 21 C 0.000000 22 C 1.395172 0.000000 23 C 2.418494 1.396882 0.000000 24 H 3.394575 2.142785 1.087558 0.000000 25 H 2.156159 1.087342 2.155781 2.460444 0.000000 26 H 1.087086 2.157634 3.405149 4.290695 2.487272 27 H 2.157258 3.399683 3.871207 4.958587 4.301050 28 H 3.393950 3.870922 3.397939 4.310276 4.958258 29 C 9.402192 8.967373 7.655746 7.549612 9.765688 30 H 9.868765 9.332739 7.973741 7.757571 10.079190 31 H 9.941193 9.633488 8.363620 8.361264 10.493314 32 H 9.753887 9.274933 7.982139 7.824672 10.024755 33 H 7.631610 7.298759 6.021231 6.075956 8.176511 34 H 7.713054 7.246291 6.046886 5.968588 7.980638 26 27 28 29 30 26 H 0.000000 27 H 2.487831 0.000000 28 H 4.289296 2.457791 0.000000 29 C 10.467963 9.205785 6.812577 0.000000 30 H 10.950333 9.803045 7.398089 1.098737 0.000000 31 H 10.991575 9.519001 7.101505 1.098988 1.760636 32 H 10.803307 9.642923 7.333024 1.095611 1.774658 33 H 8.700143 7.351486 4.910358 2.205042 2.571405 34 H 8.724278 7.745249 5.655232 2.680367 3.467931 31 32 33 34 31 H 0.000000 32 H 1.774098 0.000000 33 H 2.578954 3.106126 0.000000 34 H 3.435126 2.362755 3.044935 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2653546 0.3029360 0.2989462 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6549750420 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000292 -0.000738 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937194582 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005019513 0.006692057 -0.005773509 2 6 0.004354722 -0.006537282 0.006413184 3 6 0.001551550 -0.001733217 -0.000349285 4 1 -0.000469837 0.001343516 0.000087695 5 6 0.000116326 0.000054122 0.000059536 6 1 -0.000016049 0.000009324 -0.000000492 7 1 0.000017554 -0.000032281 0.000013082 8 1 -0.000001143 -0.000003233 0.000013472 9 14 0.000058227 -0.000048687 0.000026524 10 6 -0.000016388 -0.000022116 -0.000036741 11 1 0.000052775 -0.000054910 0.000071706 12 1 -0.000047232 0.000098413 0.000017228 13 1 -0.000033072 -0.000057113 -0.000093293 14 6 -0.000025118 0.000006156 -0.000006138 15 1 0.000039989 0.000010668 -0.000003612 16 1 -0.000029060 -0.000020040 -0.000030256 17 1 -0.000018119 0.000033268 0.000041793 18 6 -0.000030704 0.000021471 0.000040215 19 6 0.000015160 -0.000058806 -0.000015034 20 6 -0.000005089 0.000003862 0.000004799 21 6 -0.000005075 -0.000000687 0.000001059 22 6 -0.000000366 0.000002518 -0.000001454 23 6 -0.000024593 0.000083140 0.000023262 24 1 0.000001812 -0.000011085 -0.000003116 25 1 -0.000000536 -0.000003022 0.000000326 26 1 -0.000002044 0.000001355 0.000002257 27 1 -0.000001920 0.000003086 0.000002860 28 1 -0.000000880 -0.000000553 0.000002012 29 6 -0.000486201 0.000328489 -0.000412460 30 1 -0.000019943 -0.000042854 -0.000053537 31 1 -0.000069401 -0.000001501 0.000001015 32 1 0.000049496 0.000004021 0.000008369 33 1 -0.000230743 0.000343294 -0.000212452 34 1 0.000295414 -0.000411373 0.000160988 ------------------------------------------------------------------- Cartesian Forces: Max 0.006692057 RMS 0.001451245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011232644 RMS 0.000864259 Search for a local minimum. Step number 145 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845571 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05738 0.00028 0.00000 0.00124 0.00124 2.05862 R4 2.86922 0.00065 0.00000 0.00287 0.00287 2.87209 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92546 0.00005 0.00000 0.00022 0.00022 2.92567 R8 3.63924 0.00002 0.00000 0.00011 0.00011 3.63935 R9 2.07487 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06783 0.00002 0.00000 0.00008 0.00008 2.06790 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57621 0.00002 0.00000 0.00009 0.00009 3.57630 R13 3.58855 0.00003 0.00000 0.00015 0.00015 3.58870 R14 3.58788 0.00000 0.00000 -0.00001 -0.00001 3.58787 R15 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R16 2.07096 0.00001 0.00000 0.00006 0.00006 2.07102 R17 2.07117 -0.00001 0.00000 -0.00002 -0.00002 2.07115 R18 2.07245 0.00000 0.00000 0.00002 0.00002 2.07247 R19 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R20 2.06949 0.00000 0.00000 -0.00001 -0.00001 2.06948 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65803 -0.00001 0.00000 -0.00003 -0.00003 2.65801 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05764 R25 2.63884 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R33 2.07679 -0.00002 0.00000 -0.00008 -0.00008 2.07671 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17062 0.00048 0.00000 0.00213 0.00213 2.17275 A2 2.09322 0.00014 0.00000 0.00064 0.00064 2.09386 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25170 0.00027 0.00000 0.00121 0.00121 2.25291 A5 2.03561 0.00029 0.00000 0.00131 0.00131 2.03692 A6 1.99588 -0.00057 0.00000 -0.00252 -0.00252 1.99335 A7 1.88738 -0.00003 0.00000 -0.00017 -0.00017 1.88720 A8 1.90961 0.00020 0.00000 0.00027 0.00027 1.90988 A9 2.03644 -0.00005 0.00000 0.00031 0.00031 2.03675 A10 1.85255 0.00039 0.00000 0.00003 0.00003 1.85258 A11 1.85176 -0.00034 0.00000 0.00006 0.00006 1.85182 A12 1.91646 -0.00013 0.00000 -0.00051 -0.00051 1.91595 A13 1.93292 -0.00002 0.00000 -0.00008 -0.00008 1.93284 A14 1.95254 0.00005 0.00000 0.00024 0.00024 1.95278 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87964 -0.00001 0.00000 -0.00006 -0.00006 1.87958 A17 1.86953 0.00000 0.00000 0.00000 0.00000 1.86954 A18 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1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88401 -0.00001 0.00000 -0.00005 -0.00005 1.88396 A60 1.88283 -0.00001 0.00000 -0.00003 -0.00003 1.88281 D1 3.11868 -0.00029 0.00000 -0.00006 -0.00006 3.11862 D2 -0.02188 0.00029 0.00000 0.00005 0.00005 -0.02183 D3 0.00848 -0.00030 0.00000 -0.00007 -0.00007 0.00841 D4 -3.13208 0.00029 0.00000 0.00003 0.00003 -3.13205 D5 2.14708 -0.00005 0.00000 -0.00020 -0.00020 2.14688 D6 -2.06353 -0.00002 0.00000 -0.00007 -0.00007 -2.06360 D7 0.04088 -0.00003 0.00000 -0.00015 -0.00015 0.04073 D8 -1.02470 -0.00003 0.00000 -0.00014 -0.00014 -1.02484 D9 1.04788 0.00000 0.00000 -0.00001 -0.00001 1.04787 D10 -3.13090 -0.00002 0.00000 -0.00008 -0.00008 -3.13098 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87643 0.00055 0.00000 -0.00008 -0.00008 2.87635 D13 0.68796 0.00059 0.00000 0.00015 0.00015 0.68811 D14 1.74431 0.00052 0.00000 -0.00010 -0.00010 1.74421 D15 -0.26618 -0.00002 0.00000 -0.00018 -0.00018 -0.26636 D16 -2.45465 0.00002 0.00000 0.00005 0.00005 -2.45460 D17 0.96524 0.00008 0.00000 -0.00016 -0.00016 0.96509 D18 3.06232 0.00009 0.00000 -0.00012 -0.00012 3.06220 D19 -1.11357 0.00009 0.00000 -0.00010 -0.00010 -1.11366 D20 -1.06744 -0.00019 0.00000 -0.00010 -0.00010 -1.06754 D21 1.02964 -0.00018 0.00000 -0.00006 -0.00006 1.02957 D22 3.13693 -0.00017 0.00000 -0.00004 -0.00004 3.13689 D23 -3.06185 0.00007 0.00000 0.00007 0.00007 -3.06178 D24 -0.96477 0.00007 0.00000 0.00010 0.00010 -0.96467 D25 1.14253 0.00008 0.00000 0.00013 0.00013 1.14265 D26 1.04173 0.00011 0.00000 -0.00011 -0.00011 1.04162 D27 -1.09933 0.00011 0.00000 -0.00012 -0.00012 -1.09945 D28 3.13273 0.00011 0.00000 -0.00010 -0.00010 3.13262 D29 -3.13820 -0.00022 0.00000 -0.00010 -0.00010 -3.13830 D30 1.00393 -0.00022 0.00000 -0.00011 -0.00011 1.00382 D31 -1.04720 -0.00021 0.00000 -0.00009 -0.00009 -1.04729 D32 -1.14329 -0.00001 0.00000 -0.00028 -0.00028 -1.14357 D33 2.99884 -0.00001 0.00000 -0.00029 -0.00029 2.99855 D34 0.94771 0.00000 0.00000 -0.00027 -0.00027 0.94744 D35 -3.08996 -0.00008 0.00000 -0.00036 -0.00036 -3.09031 D36 -1.00490 -0.00008 0.00000 -0.00036 -0.00036 -1.00526 D37 1.08253 -0.00008 0.00000 -0.00035 -0.00035 1.08218 D38 -0.91019 -0.00006 0.00000 -0.00025 -0.00025 -0.91044 D39 1.17487 -0.00006 0.00000 -0.00025 -0.00025 1.17462 D40 -3.02088 -0.00005 0.00000 -0.00024 -0.00024 -3.02113 D41 1.13296 -0.00008 0.00000 -0.00033 -0.00033 1.13263 D42 -3.06517 -0.00007 0.00000 -0.00033 -0.00033 -3.06550 D43 -0.97774 -0.00007 0.00000 -0.00032 -0.00032 -0.97806 D44 -2.91103 0.00003 0.00000 0.00015 0.00015 -2.91087 D45 -0.83189 0.00003 0.00000 0.00013 0.00013 -0.83175 D46 1.28961 0.00003 0.00000 0.00014 0.00014 1.28975 D47 1.22525 0.00003 0.00000 0.00013 0.00013 1.22538 D48 -2.97879 0.00002 0.00000 0.00011 0.00011 -2.97868 D49 -0.85729 0.00003 0.00000 0.00012 0.00012 -0.85718 D50 -0.85474 0.00004 0.00000 0.00016 0.00016 -0.85458 D51 1.22440 0.00003 0.00000 0.00014 0.00014 1.22454 D52 -2.93729 0.00003 0.00000 0.00014 0.00014 -2.93714 D53 1.23413 -0.00004 0.00000 -0.00019 -0.00019 1.23394 D54 -1.90616 -0.00005 0.00000 -0.00022 -0.00022 -1.90638 D55 -2.95994 -0.00005 0.00000 -0.00022 -0.00022 -2.96016 D56 0.18295 -0.00006 0.00000 -0.00025 -0.00025 0.18271 D57 -0.88874 -0.00007 0.00000 -0.00029 -0.00029 -0.88903 D58 2.25416 -0.00007 0.00000 -0.00032 -0.00032 2.25384 D59 -3.13741 -0.00001 0.00000 -0.00003 -0.00003 -3.13744 D60 0.00707 -0.00001 0.00000 -0.00003 -0.00003 0.00704 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13955 0.00001 0.00000 0.00003 0.00003 3.13958 D64 -0.00571 0.00001 0.00000 0.00004 0.00004 -0.00567 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13714 0.00000 0.00000 0.00001 0.00001 3.13715 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13960 0.00000 0.00000 -0.00001 -0.00001 -3.13961 D81 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D82 0.00118 0.00000 0.00000 -0.00001 -0.00001 0.00117 Item Value Threshold Converged? Maximum Force 0.011233 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029049 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.692072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367522 0.688982 0.312947 2 6 0 0.447409 -0.184810 0.952040 3 6 0 1.525578 0.091789 1.986920 4 1 0 2.431333 0.432146 1.456535 5 6 0 1.911945 -1.230198 2.694022 6 1 0 2.215520 -1.989036 1.960882 7 1 0 2.742810 -1.091472 3.392508 8 1 0 1.066369 -1.645010 3.256851 9 14 0 1.136466 1.444313 3.301534 10 6 0 -0.406677 0.964113 4.286243 11 1 0 -0.678501 1.744468 5.006725 12 1 0 -1.256099 0.823210 3.608231 13 1 0 -0.273177 0.028983 4.842062 14 6 0 0.891620 3.170527 2.548766 15 1 0 0.910042 3.923186 3.346216 16 1 0 1.684438 3.428323 1.836564 17 1 0 -0.067102 3.267379 2.028415 18 6 0 2.639763 1.558099 4.455613 19 6 0 3.851924 2.109344 3.996248 20 6 0 4.973531 2.200737 4.821164 21 6 0 4.909851 1.742200 6.138605 22 6 0 3.720705 1.194292 6.620474 23 6 0 2.603668 1.104546 5.786547 24 1 0 1.687665 0.675287 6.185871 25 1 0 3.661544 0.837153 7.645786 26 1 0 5.781104 1.813227 6.784847 27 1 0 5.895703 2.631042 4.438079 28 1 0 3.926827 2.479037 2.974814 29 6 0 -1.387955 0.301201 -0.722164 30 1 0 -2.395531 0.634424 -0.437661 31 1 0 -1.169685 0.764785 -1.694343 32 1 0 -1.419743 -0.784345 -0.866771 33 1 0 -0.287963 1.756151 0.516794 34 1 0 0.328014 -1.243443 0.700047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596661 1.519845 0.000000 4 H 3.034361 2.138014 1.103423 0.000000 5 C 3.814282 2.504437 1.548200 2.136475 0.000000 6 H 4.069346 2.720149 2.192380 2.482552 1.097947 7 H 4.725238 3.470847 2.203959 2.483228 1.094286 8 H 4.021211 2.797758 2.200016 3.069013 1.097198 9 Si 3.429891 2.940911 1.925861 2.470867 2.850167 10 C 3.983003 3.628553 3.127531 4.042839 3.567378 11 H 4.821027 4.629282 4.087608 4.898684 4.572488 12 H 3.415623 3.312611 3.301720 4.287177 3.884427 13 H 4.577923 3.961972 3.375100 4.351863 3.312759 14 C 3.569648 3.742345 3.193150 3.326021 4.519795 15 H 4.614430 4.777210 4.111712 4.251186 5.290230 16 H 3.746456 3.920121 3.343696 3.111166 4.742237 17 H 3.111464 3.652521 3.552847 3.822011 4.958615 18 C 5.192379 4.485439 3.079922 3.210246 3.377502 19 C 5.778222 5.110877 3.676930 3.358752 4.075764 20 C 7.150963 6.414572 4.936495 4.572901 5.066493 21 C 7.930839 7.108249 5.604788 5.457204 5.448645 22 C 7.533514 6.689359 5.244418 5.376766 4.956489 23 C 6.241871 5.448334 4.077391 4.385297 3.936142 24 H 6.222155 5.447108 4.242397 4.793619 3.984242 25 H 8.368145 7.495419 6.094316 6.323312 5.644023 26 H 8.997500 8.152428 6.640253 6.443544 6.400599 27 H 7.747018 7.054459 5.617293 5.072141 5.815603 28 H 5.360155 4.826390 3.527164 2.954901 4.230487 29 C 1.504365 2.531349 3.983926 4.398958 4.990477 30 H 2.163148 3.268749 4.641997 5.189172 5.642571 31 H 2.162967 3.243466 4.611840 4.796458 5.721378 32 H 2.160925 2.674654 4.193575 4.659225 4.896752 33 H 1.089373 2.120741 2.867107 3.167124 4.300954 34 H 2.089949 1.094742 2.207498 2.793532 2.546557 6 7 8 9 10 6 H 0.000000 7 H 1.770087 0.000000 8 H 1.765910 1.770666 0.000000 9 Si 3.840520 3.003135 3.090441 0.000000 10 C 4.583046 3.865677 3.168128 1.892495 0.000000 11 H 5.620638 4.727961 4.194662 2.508361 1.096328 12 H 4.761788 4.438898 3.407262 2.490823 1.095934 13 H 4.308968 3.528853 2.666370 2.522594 1.096005 14 C 5.359050 4.722652 4.870454 1.899059 3.093973 15 H 6.211103 5.339286 5.571107 2.489594 3.372464 16 H 5.444748 4.895881 5.304520 2.526402 4.055370 17 H 5.731040 5.362456 5.188967 2.528433 3.243167 18 C 4.357273 2.856752 3.764638 1.898617 3.108425 19 C 4.859758 3.440910 4.732990 2.880730 4.419427 20 C 5.774256 4.225614 5.701119 4.195774 5.546352 21 C 6.215698 4.501867 5.877928 4.730343 5.683497 22 C 5.840459 4.074403 5.140145 4.213806 4.747304 23 C 4.935242 3.251658 4.040136 2.905755 3.366424 24 H 5.022726 3.469531 3.788000 3.035559 2.842230 25 H 6.511256 4.759626 5.670874 5.061342 5.277601 26 H 7.102199 5.401525 6.828973 5.817407 6.727009 27 H 6.405105 4.989094 6.557620 5.034918 6.520867 28 H 4.890839 3.784825 5.026880 2.993913 4.774317 29 C 5.042714 5.994438 5.063992 4.885648 5.146504 30 H 5.822142 6.637126 5.552476 5.206966 5.136098 31 H 5.692435 6.680521 5.943179 5.544266 6.032357 32 H 4.760466 5.963441 4.891396 5.373629 5.535067 33 H 4.730671 5.056112 4.572748 3.143409 3.853592 34 H 2.389204 3.619901 2.691407 3.826926 4.274796 11 12 13 14 15 11 H 0.000000 12 H 1.771474 0.000000 13 H 1.770393 1.766146 0.000000 14 C 3.246612 3.353366 4.060205 0.000000 15 H 3.166635 3.790867 4.336172 1.096704 0.000000 16 H 4.297531 4.309545 4.941740 1.096472 1.767379 17 H 3.400499 3.143803 4.294914 1.095123 1.766774 18 C 3.368878 4.054117 3.312516 3.048277 3.133103 19 C 4.656066 5.281723 4.696782 3.461894 3.516708 20 C 5.673454 6.494389 5.678459 4.771402 4.653413 21 C 5.701827 6.728022 5.610696 5.574337 5.343464 22 C 4.718039 5.829227 4.524576 5.337418 5.105630 23 C 3.433694 4.440947 3.213273 4.205069 4.094914 24 H 2.851714 3.915591 2.463418 4.482013 4.383741 25 H 5.159831 6.362803 4.898575 6.252737 5.964953 26 H 6.700219 7.784166 6.603957 6.610120 6.324821 27 H 6.658043 7.423286 6.707383 5.376001 5.264847 28 H 5.086974 5.477746 5.208590 3.141998 3.365189 29 C 5.950337 4.363737 5.681325 4.912075 5.911961 30 H 5.815644 4.207515 5.722449 5.114287 6.005039 31 H 6.790092 5.303601 6.638504 5.295333 6.301428 32 H 6.437568 4.757799 5.879361 5.713957 6.733350 33 H 4.506899 3.371150 4.657390 2.742405 3.759905 34 H 5.337430 3.903589 4.374562 4.818563 5.833955 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357052 4.017467 0.000000 19 C 3.331957 4.535656 1.408624 0.000000 20 C 4.607922 5.860474 2.448077 1.395293 0.000000 21 C 5.635056 6.632487 2.831899 2.417374 1.396410 22 C 5.658893 6.303346 2.446919 2.782283 2.412472 23 C 4.674108 5.092584 1.406556 2.402693 2.783855 24 H 5.147396 5.204093 2.163248 3.396320 3.871219 25 H 6.661094 7.166844 3.426515 3.869605 3.399876 26 H 6.623950 7.677220 3.918985 3.403778 2.158330 27 H 5.013810 6.462697 3.428215 2.155091 1.087344 28 H 2.687948 4.179548 2.167354 1.088857 2.140572 29 C 5.075980 4.255414 6.679197 7.279363 8.649002 30 H 5.442804 4.293666 7.081771 7.801643 9.187581 31 H 5.263816 4.619264 7.277582 7.707609 9.069339 32 H 5.889866 5.160253 7.091854 7.733877 9.062961 33 H 2.903156 2.148857 4.911731 5.419410 6.812384 34 H 4.995694 4.718919 5.224662 5.875719 7.101184 21 22 23 24 25 21 C 0.000000 22 C 1.395159 0.000000 23 C 2.418476 1.396875 0.000000 24 H 3.394558 2.142778 1.087559 0.000000 25 H 2.156148 1.087342 2.155776 2.460438 0.000000 26 H 1.087086 2.157624 3.405133 4.290678 2.487261 27 H 2.157251 3.399664 3.871182 4.958562 4.301033 28 H 3.393941 3.870903 3.397914 4.310249 4.958239 29 C 9.423852 8.989458 7.677352 7.571019 9.788119 30 H 9.891564 9.356231 7.997109 7.781088 10.103037 31 H 9.963492 9.655909 8.385544 8.382734 10.515894 32 H 9.773560 9.295055 8.001398 7.843868 10.045514 33 H 7.656515 7.323934 6.046190 6.099984 8.201566 34 H 7.712665 7.245990 6.046829 5.968622 7.980263 26 27 28 29 30 26 H 0.000000 27 H 2.487825 0.000000 28 H 4.289289 2.457788 0.000000 29 C 10.489845 9.225397 6.830631 0.000000 30 H 10.973219 9.823639 7.417533 1.098721 0.000000 31 H 11.014053 9.539876 7.121385 1.098947 1.760381 32 H 10.823439 9.660334 7.348010 1.095597 1.774599 33 H 8.724982 7.374255 4.932431 2.204967 2.571206 34 H 8.723773 7.744913 5.655341 2.711671 3.498350 31 32 33 34 31 H 0.000000 32 H 1.774037 0.000000 33 H 2.578637 3.106332 0.000000 34 H 3.465427 2.391724 3.067666 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2646346 0.3019783 0.2979933 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5656833274 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936969346 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011309185 -0.011114716 0.007121585 2 6 -0.011986978 0.011398913 -0.006468735 3 6 0.000498880 -0.001305104 -0.001233490 4 1 -0.000456863 0.001407435 0.000062476 5 6 -0.000111021 -0.000063590 -0.000107935 6 1 0.000003818 -0.000021732 -0.000010806 7 1 -0.000002933 0.000052798 -0.000052527 8 1 0.000021549 0.000021214 -0.000003144 9 14 -0.000159044 0.000094670 -0.000030883 10 6 -0.000026787 -0.000036032 -0.000055053 11 1 0.000072847 -0.000048658 0.000081380 12 1 0.000013218 0.000095440 -0.000001905 13 1 -0.000035716 -0.000064921 -0.000074027 14 6 -0.000001696 -0.000039420 -0.000040274 15 1 0.000044610 -0.000007959 -0.000000919 16 1 -0.000022679 -0.000013917 -0.000032197 17 1 -0.000025673 -0.000023430 0.000030785 18 6 -0.000025756 0.000006213 0.000026499 19 6 0.000024835 -0.000059566 -0.000023519 20 6 0.000000399 0.000008380 0.000000092 21 6 0.000003784 0.000001995 0.000002722 22 6 -0.000004146 0.000000614 0.000007051 23 6 -0.000034278 0.000072729 0.000035814 24 1 0.000001817 -0.000010536 -0.000004007 25 1 -0.000001147 -0.000002761 0.000000095 26 1 -0.000001938 0.000001415 0.000001717 27 1 -0.000002456 0.000003433 0.000002703 28 1 -0.000000977 0.000001679 -0.000000368 29 6 0.000828127 -0.000565527 0.000722817 30 1 0.000026553 0.000011417 0.000121560 31 1 0.000085049 0.000063361 0.000013894 32 1 -0.000029752 0.000000527 -0.000070102 33 1 0.000461873 -0.000579434 0.000303453 34 1 -0.000466703 0.000715069 -0.000324751 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986978 RMS 0.002478251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019358436 RMS 0.001477694 Search for a local minimum. Step number 146 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847146 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05862 -0.00048 0.00000 -0.00123 -0.00123 2.05738 R4 2.87209 -0.00111 0.00000 -0.00287 -0.00287 2.86922 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92567 -0.00009 0.00000 -0.00023 -0.00023 2.92545 R8 3.63935 -0.00004 0.00000 -0.00011 -0.00011 3.63924 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06790 -0.00003 0.00000 -0.00008 -0.00008 2.06782 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57630 -0.00004 0.00000 -0.00009 -0.00009 3.57621 R13 3.58870 -0.00006 0.00000 -0.00015 -0.00015 3.58856 R14 3.58787 0.00000 0.00000 0.00001 0.00001 3.58787 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R16 2.07102 -0.00002 0.00000 -0.00006 -0.00006 2.07096 R17 2.07115 0.00001 0.00000 0.00003 0.00003 2.07118 R18 2.07247 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R19 2.07203 0.00000 0.00000 0.00001 0.00001 2.07204 R20 2.06948 0.00000 0.00000 0.00001 0.00001 2.06949 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65801 0.00001 0.00000 0.00002 0.00002 2.65803 R23 2.63672 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 R25 2.63883 0.00001 0.00000 0.00001 0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 0.00001 0.00000 0.00003 0.00003 2.07631 R33 2.07671 0.00003 0.00000 0.00008 0.00008 2.07678 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17275 -0.00082 0.00000 -0.00212 -0.00212 2.17063 A2 2.09386 -0.00025 0.00000 -0.00064 -0.00064 2.09322 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25291 -0.00047 0.00000 -0.00122 -0.00122 2.25169 A5 2.03692 -0.00051 0.00000 -0.00131 -0.00131 2.03562 A6 1.99335 0.00098 0.00000 0.00253 0.00253 1.99588 A7 1.88720 0.00007 0.00000 0.00016 0.00016 1.88736 A8 1.90988 0.00004 0.00000 -0.00026 -0.00026 1.90963 A9 2.03675 -0.00025 0.00000 -0.00034 -0.00034 2.03642 A10 1.85258 0.00038 0.00000 -0.00001 -0.00001 1.85257 A11 1.85182 -0.00038 0.00000 -0.00007 -0.00007 1.85175 A12 1.91595 0.00020 0.00000 0.00054 0.00054 1.91649 A13 1.93284 0.00003 0.00000 0.00008 0.00008 1.93292 A14 1.95278 -0.00009 0.00000 -0.00024 -0.00024 1.95254 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87958 0.00002 0.00000 0.00006 0.00006 1.87964 A17 1.86954 0.00000 0.00000 -0.00001 -0.00001 1.86953 A18 1.88142 0.00004 0.00000 0.00010 0.00010 1.88152 A19 1.91955 0.00002 0.00000 0.00004 0.00004 1.91959 A20 1.97561 -0.00006 0.00000 -0.00016 -0.00016 1.97545 A21 1.87239 0.00001 0.00000 0.00003 0.00003 1.87242 A22 1.90897 0.00003 0.00000 0.00007 0.00007 1.90904 A23 1.92256 -0.00002 0.00000 -0.00005 -0.00005 1.92251 A24 1.86351 0.00002 0.00000 0.00006 0.00006 1.86358 A25 1.94283 -0.00001 0.00000 -0.00002 -0.00002 1.94281 A26 1.92060 -0.00004 0.00000 -0.00011 -0.00011 1.92049 A27 1.96172 0.00001 0.00000 0.00003 0.00003 1.96176 A28 1.88169 0.00003 0.00000 0.00007 0.00007 1.88177 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87387 0.00001 0.00000 0.00003 0.00003 1.87390 A31 1.91074 0.00000 0.00000 -0.00001 -0.00001 1.91073 A32 1.95839 0.00001 0.00000 0.00002 0.00002 1.95841 A33 1.96233 -0.00005 0.00000 -0.00012 -0.00012 1.96221 A34 1.87423 0.00000 0.00000 0.00000 0.00000 1.87424 A35 1.87497 0.00003 0.00000 0.00007 0.00007 1.87505 A36 1.87924 0.00001 0.00000 0.00004 0.00004 1.87928 A37 2.10201 0.00000 0.00000 -0.00001 -0.00001 2.10200 A38 2.13593 0.00000 0.00000 0.00000 0.00000 2.13593 A39 2.04525 0.00000 0.00000 0.00001 0.00001 2.04525 A40 2.12301 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 -0.00001 -0.00001 2.12193 A53 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A54 2.07109 0.00000 0.00000 0.00001 0.00001 2.07110 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88396 0.00002 0.00000 0.00005 0.00005 1.88401 A60 1.88281 0.00001 0.00000 0.00003 0.00003 1.88283 D1 3.11862 -0.00026 0.00000 0.00005 0.00005 3.11867 D2 -0.02183 0.00028 0.00000 -0.00001 -0.00001 -0.02184 D3 0.00841 -0.00027 0.00000 0.00003 0.00003 0.00844 D4 -3.13205 0.00027 0.00000 -0.00003 -0.00003 -3.13207 D5 2.14688 0.00001 0.00000 0.00001 0.00001 2.14689 D6 -2.06360 -0.00004 0.00000 -0.00011 -0.00011 -2.06371 D7 0.04073 -0.00001 0.00000 -0.00004 -0.00004 0.04070 D8 -1.02484 -0.00001 0.00000 -0.00002 -0.00002 -1.02486 D9 1.04787 -0.00006 0.00000 -0.00015 -0.00015 1.04772 D10 -3.13098 -0.00003 0.00000 -0.00007 -0.00007 -3.13105 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87635 0.00059 0.00000 0.00006 0.00006 2.87641 D13 0.68811 0.00049 0.00000 -0.00019 -0.00019 0.68792 D14 1.74421 0.00057 0.00000 0.00005 0.00005 1.74427 D15 -0.26636 0.00006 0.00000 0.00011 0.00011 -0.26625 D16 -2.45460 -0.00004 0.00000 -0.00014 -0.00014 -2.45474 D17 0.96509 0.00015 0.00000 0.00010 0.00010 0.96518 D18 3.06220 0.00014 0.00000 0.00007 0.00007 3.06227 D19 -1.11366 0.00013 0.00000 0.00004 0.00004 -1.11363 D20 -1.06754 -0.00015 0.00000 0.00004 0.00004 -1.06750 D21 1.02957 -0.00016 0.00000 0.00001 0.00001 1.02958 D22 3.13689 -0.00017 0.00000 -0.00002 -0.00002 3.13687 D23 -3.06178 0.00000 0.00000 -0.00013 -0.00013 -3.06191 D24 -0.96467 -0.00001 0.00000 -0.00016 -0.00016 -0.96483 D25 1.14265 -0.00002 0.00000 -0.00019 -0.00019 1.14246 D26 1.04162 0.00011 0.00000 -0.00008 -0.00008 1.04154 D27 -1.09945 0.00010 0.00000 -0.00009 -0.00009 -1.09954 D28 3.13262 0.00010 0.00000 -0.00009 -0.00009 3.13253 D29 -3.13830 -0.00025 0.00000 -0.00014 -0.00014 -3.13843 D30 1.00382 -0.00025 0.00000 -0.00015 -0.00015 1.00367 D31 -1.04729 -0.00025 0.00000 -0.00015 -0.00015 -1.04744 D32 -1.14357 0.00009 0.00000 0.00007 0.00007 -1.14350 D33 2.99855 0.00008 0.00000 0.00006 0.00006 2.99861 D34 0.94744 0.00008 0.00000 0.00006 0.00006 0.94750 D35 -3.09031 -0.00005 0.00000 -0.00012 -0.00012 -3.09043 D36 -1.00526 -0.00004 0.00000 -0.00011 -0.00011 -1.00537 D37 1.08218 -0.00005 0.00000 -0.00012 -0.00012 1.08206 D38 -0.91044 -0.00010 0.00000 -0.00025 -0.00025 -0.91069 D39 1.17462 -0.00009 0.00000 -0.00024 -0.00024 1.17438 D40 -3.02113 -0.00010 0.00000 -0.00025 -0.00025 -3.02138 D41 1.13263 -0.00006 0.00000 -0.00016 -0.00016 1.13247 D42 -3.06550 -0.00006 0.00000 -0.00015 -0.00015 -3.06565 D43 -0.97806 -0.00006 0.00000 -0.00016 -0.00016 -0.97822 D44 -2.91087 0.00002 0.00000 0.00006 0.00006 -2.91081 D45 -0.83175 0.00003 0.00000 0.00008 0.00008 -0.83167 D46 1.28975 0.00002 0.00000 0.00006 0.00006 1.28981 D47 1.22538 0.00003 0.00000 0.00007 0.00007 1.22545 D48 -2.97868 0.00003 0.00000 0.00009 0.00009 -2.97859 D49 -0.85718 0.00002 0.00000 0.00006 0.00006 -0.85711 D50 -0.85458 0.00002 0.00000 0.00005 0.00005 -0.85453 D51 1.22454 0.00003 0.00000 0.00007 0.00007 1.22461 D52 -2.93714 0.00002 0.00000 0.00004 0.00004 -2.93710 D53 1.23394 -0.00008 0.00000 -0.00020 -0.00020 1.23374 D54 -1.90638 -0.00008 0.00000 -0.00022 -0.00022 -1.90660 D55 -2.96016 -0.00006 0.00000 -0.00016 -0.00016 -2.96032 D56 0.18271 -0.00007 0.00000 -0.00017 -0.00017 0.18253 D57 -0.88903 -0.00002 0.00000 -0.00006 -0.00006 -0.88909 D58 2.25384 -0.00003 0.00000 -0.00008 -0.00008 2.25376 D59 -3.13744 -0.00001 0.00000 -0.00002 -0.00002 -3.13745 D60 0.00704 -0.00001 0.00000 -0.00002 -0.00002 0.00703 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13958 0.00001 0.00000 0.00002 0.00002 3.13960 D64 -0.00567 0.00001 0.00000 0.00002 0.00002 -0.00565 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13715 0.00000 0.00000 0.00001 0.00001 3.13716 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D71 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13885 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D81 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D82 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 Item Value Threshold Converged? Maximum Force 0.019358 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028962 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.271964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354789 0.681064 0.325607 2 6 0 0.443430 -0.178312 0.949610 3 6 0 1.521432 0.095823 1.983087 4 1 0 2.427144 0.436392 1.452687 5 6 0 1.907218 -1.227542 2.687666 6 1 0 2.209820 -1.985439 1.953109 7 1 0 2.738599 -1.090361 3.385777 8 1 0 1.061723 -1.642656 3.250334 9 14 0 1.133684 1.446983 3.299424 10 6 0 -0.409333 0.966647 4.284174 11 1 0 -0.680272 1.746296 5.005760 12 1 0 -1.259055 0.827231 3.606280 13 1 0 -0.276290 0.030708 4.838768 14 6 0 0.889702 3.174063 2.548559 15 1 0 0.908956 3.925878 3.346771 16 1 0 1.682386 3.432076 1.836276 17 1 0 -0.069199 3.271965 2.028720 18 6 0 2.637462 1.558480 4.453106 19 6 0 3.849877 2.109311 3.993876 20 6 0 4.971834 2.199058 4.818502 21 6 0 4.908268 1.739238 6.135508 22 6 0 3.718880 1.191704 6.617240 23 6 0 2.601485 1.103605 5.783606 24 1 0 1.685307 0.674607 6.182806 25 1 0 3.659814 0.833574 7.642212 26 1 0 5.779793 1.808982 6.781522 27 1 0 5.894187 2.629078 4.435535 28 1 0 3.924699 2.479981 2.972788 29 6 0 -1.374915 0.294489 -0.708209 30 1 0 -2.382142 0.627724 -0.422421 31 1 0 -1.156971 0.759110 -1.680011 32 1 0 -1.407127 -0.790902 -0.853990 33 1 0 -0.272937 1.746879 0.532120 34 1 0 0.321208 -1.235105 0.694614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570983 1.518326 0.000000 4 H 3.011532 2.136836 1.103460 0.000000 5 C 3.786657 2.502877 1.548081 2.136391 0.000000 6 H 4.041809 2.718980 2.192357 2.482522 1.097976 7 H 4.698046 3.469084 2.203649 2.482905 1.094245 8 H 3.995023 2.796412 2.199899 3.068933 1.097168 9 Si 3.412590 2.939330 1.925805 2.470783 2.850558 10 C 3.969229 3.627320 3.127489 4.042782 3.567872 11 H 4.810872 4.628085 4.087556 4.898592 4.573005 12 H 3.406153 3.311717 3.301639 4.287048 3.884743 13 H 4.560454 3.960711 3.375049 4.351858 3.313327 14 C 3.564452 3.740884 3.192868 3.325583 4.519824 15 H 4.610130 4.775717 4.111457 4.250760 5.290433 16 H 3.741693 3.918685 3.343358 3.110615 4.742093 17 H 3.113668 3.651258 3.552474 3.821520 4.958427 18 C 5.172975 4.483827 3.079916 3.210269 3.378158 19 C 5.759801 5.109272 3.676828 3.358641 4.076113 20 C 7.131853 6.413007 4.936441 4.572871 5.066944 21 C 7.910401 7.106709 5.604825 5.457306 5.449376 22 C 7.512668 6.687866 5.244531 5.376959 4.957461 23 C 6.221563 5.446837 4.077509 4.385479 3.937143 24 H 6.202323 5.445738 4.242580 4.793860 3.985400 25 H 8.347035 7.493995 6.094477 6.323562 5.645114 26 H 8.976867 8.150908 6.640296 6.443659 6.401326 27 H 7.728905 7.052933 5.617194 5.072045 5.815882 28 H 5.343939 4.824832 3.526954 2.954595 4.230513 29 C 1.502955 2.505651 3.958708 4.375530 4.961949 30 H 2.161608 3.242841 4.615980 5.165449 5.613667 31 H 2.161502 3.217911 4.586074 4.771145 5.693210 32 H 2.159988 2.655711 4.172738 4.639897 4.870201 33 H 1.088720 2.096149 2.837437 3.139308 4.271608 34 H 2.065149 1.093970 2.207276 2.793482 2.547104 6 7 8 9 10 6 H 0.000000 7 H 1.770116 0.000000 8 H 1.765905 1.770674 0.000000 9 Si 3.840854 3.003552 3.090867 0.000000 10 C 4.583519 3.866248 3.168800 1.892447 0.000000 11 H 5.621135 4.728599 4.195362 2.508307 1.096333 12 H 4.762057 4.439259 3.407793 2.490673 1.095904 13 H 4.309596 3.529523 2.667123 2.522586 1.096019 14 C 5.358893 4.722782 4.870612 1.898982 3.093951 15 H 6.211136 5.339641 5.571464 2.489511 3.372485 16 H 5.444383 4.895812 5.304497 2.526355 4.055345 17 H 5.730615 5.362390 5.188914 2.528275 3.243031 18 C 4.358007 2.857583 3.765220 1.898621 3.108337 19 C 4.860195 3.441311 4.733277 2.880737 4.419369 20 C 5.774878 4.226147 5.701480 4.195785 5.546287 21 C 6.216696 4.502789 5.878549 4.730356 5.683415 22 C 5.841714 4.075675 5.141024 4.213824 4.747209 23 C 4.936427 3.252979 4.041074 2.905771 3.366315 24 H 5.024072 3.471009 3.789189 3.035579 2.842113 25 H 6.512696 4.761029 5.671894 5.061364 5.277507 26 H 7.103233 5.402419 6.829588 5.817420 6.726928 27 H 6.405527 4.989384 6.557829 5.034927 6.520809 28 H 4.890862 3.784803 5.026907 2.993917 4.774279 29 C 5.013084 5.966535 5.035852 4.866460 5.129136 30 H 5.792916 6.608795 5.523040 5.185012 5.114575 31 H 5.662808 6.652685 5.916028 5.524042 6.014444 32 H 4.731704 5.937369 4.864790 5.358610 5.521349 33 H 4.702499 5.026196 4.545213 3.118732 3.834745 34 H 2.390328 3.620371 2.691870 3.826061 4.273913 11 12 13 14 15 11 H 0.000000 12 H 1.771500 0.000000 13 H 1.770404 1.766155 0.000000 14 C 3.246717 3.353141 4.060206 0.000000 15 H 3.166775 3.790677 4.336267 1.096695 0.000000 16 H 4.297631 4.309316 4.941727 1.096478 1.767379 17 H 3.400565 3.143434 4.294765 1.095129 1.766818 18 C 3.368688 4.053971 3.312517 3.048290 3.133095 19 C 4.655957 5.281586 4.696773 3.461976 3.516771 20 C 5.673303 6.494257 5.678464 4.771486 4.653480 21 C 5.701593 6.727899 5.610726 5.574388 5.343495 22 C 4.717731 5.829113 4.524628 5.337431 5.105620 23 C 3.433370 4.440822 3.213318 4.205060 4.094880 24 H 2.851302 3.915488 2.463514 4.481966 4.383672 25 H 5.159486 6.362708 4.898653 6.252736 5.964929 26 H 6.699978 7.784047 6.603990 6.610175 6.324857 27 H 6.657926 7.423153 6.707377 5.376110 5.264943 28 H 5.086947 5.477609 5.208562 3.142121 3.365292 29 C 5.936305 4.348799 5.660876 4.901732 5.903043 30 H 5.797647 4.187071 5.698346 5.100541 5.992992 31 H 6.775050 5.287716 6.618206 5.282203 6.290072 32 H 6.426691 4.747030 5.861854 5.707338 6.727455 33 H 4.492146 3.356880 4.635997 2.730313 3.750622 34 H 5.336449 3.902340 4.374162 4.816747 5.832249 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357131 4.017423 0.000000 19 C 3.332111 4.535720 1.408636 0.000000 20 C 4.608088 5.860548 2.448090 1.395295 0.000000 21 C 5.635194 6.632506 2.831909 2.417381 1.396417 22 C 5.658992 6.303296 2.446930 2.782301 2.412491 23 C 4.674177 5.092495 1.406568 2.402719 2.783881 24 H 5.147423 5.203940 2.163260 3.396344 3.871245 25 H 6.661180 7.166769 3.426527 3.869622 3.399894 26 H 6.624095 7.677249 3.918995 3.403783 2.158334 27 H 5.014003 6.462820 3.428229 2.155093 1.087344 28 H 2.688143 4.179680 2.167368 1.088860 2.140577 29 C 5.066157 4.249829 6.658530 7.259590 8.628623 30 H 5.430146 4.283668 7.059284 7.780542 9.166096 31 H 5.250806 4.610030 7.256158 7.686648 9.048003 32 H 5.883550 5.158194 7.074147 7.716808 9.044787 33 H 2.892057 2.146441 4.886721 5.395619 6.788605 34 H 4.993873 4.716560 5.224501 5.875521 7.101285 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418494 1.396882 0.000000 24 H 3.394577 2.142789 1.087558 0.000000 25 H 2.156159 1.087342 2.155781 2.460450 0.000000 26 H 1.087086 2.157634 3.405148 4.290698 2.487271 27 H 2.157258 3.399683 3.871208 4.958588 4.301051 28 H 3.393951 3.870924 3.397941 4.310275 4.958260 29 C 9.402242 8.967383 7.655723 7.549539 9.765687 30 H 9.868737 9.332597 7.973567 7.757278 10.078983 31 H 9.941333 9.633558 8.363626 8.361194 10.493369 32 H 9.753917 9.275018 7.982218 7.824791 10.024882 33 H 7.631703 7.298733 6.021146 6.075750 8.176433 34 H 7.713051 7.246452 6.047070 5.968920 7.980904 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.289297 2.457793 0.000000 29 C 10.468028 9.205882 6.812637 0.000000 30 H 10.950312 9.803202 7.398279 1.098738 0.000000 31 H 10.991745 9.519218 7.101640 1.098987 1.760636 32 H 10.803345 9.642848 7.332889 1.095611 1.774657 33 H 8.700254 7.351758 4.910646 2.205042 2.571459 34 H 8.724280 7.744966 5.654828 2.680374 3.467852 31 32 33 34 31 H 0.000000 32 H 1.774099 0.000000 33 H 2.578901 3.106126 0.000000 34 H 3.435222 2.362759 3.044937 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2654151 0.3029348 0.2989461 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6564855035 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000799 -0.000292 -0.000738 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937195169 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005022577 0.006691290 -0.005770551 2 6 0.004359507 -0.006536652 0.006408594 3 6 0.001549496 -0.001730867 -0.000348975 4 1 -0.000469240 0.001341613 0.000088039 5 6 0.000116062 0.000053995 0.000059418 6 1 -0.000015878 0.000009390 -0.000000508 7 1 0.000017512 -0.000032243 0.000013145 8 1 -0.000001140 -0.000003309 0.000013334 9 14 0.000058528 -0.000049061 0.000026484 10 6 -0.000016105 -0.000021954 -0.000036216 11 1 0.000052249 -0.000054611 0.000071060 12 1 -0.000047009 0.000097547 0.000017169 13 1 -0.000032794 -0.000056652 -0.000092622 14 6 -0.000025130 0.000006191 -0.000006008 15 1 0.000039369 0.000010593 -0.000003514 16 1 -0.000028793 -0.000019766 -0.000029790 17 1 -0.000017921 0.000033062 0.000041344 18 6 -0.000030626 0.000022090 0.000040048 19 6 0.000015029 -0.000058465 -0.000014916 20 6 -0.000005079 0.000003815 0.000004778 21 6 -0.000005083 -0.000000647 0.000001060 22 6 -0.000000329 0.000002436 -0.000001483 23 6 -0.000024213 0.000082089 0.000022883 24 1 0.000001768 -0.000010931 -0.000003046 25 1 -0.000000522 -0.000003029 0.000000321 26 1 -0.000002034 0.000001347 0.000002240 27 1 -0.000001943 0.000003149 0.000002865 28 1 -0.000000948 -0.000000385 0.000002072 29 6 -0.000486175 0.000328458 -0.000412474 30 1 -0.000019852 -0.000042488 -0.000053722 31 1 -0.000069183 -0.000001861 0.000000900 32 1 0.000049217 0.000003997 0.000008648 33 1 -0.000231172 0.000343244 -0.000212009 34 1 0.000295007 -0.000411383 0.000161434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006691290 RMS 0.001451040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011232272 RMS 0.000864202 Search for a local minimum. Step number 147 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845559 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05738 0.00028 0.00000 0.00124 0.00124 2.05862 R4 2.86922 0.00065 0.00000 0.00287 0.00287 2.87209 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92545 0.00005 0.00000 0.00022 0.00022 2.92567 R8 3.63924 0.00002 0.00000 0.00011 0.00011 3.63935 R9 2.07487 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06782 0.00002 0.00000 0.00008 0.00008 2.06790 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57621 0.00002 0.00000 0.00009 0.00009 3.57629 R13 3.58856 0.00003 0.00000 0.00015 0.00015 3.58871 R14 3.58787 0.00000 0.00000 -0.00001 -0.00001 3.58786 R15 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R16 2.07096 0.00001 0.00000 0.00006 0.00006 2.07101 R17 2.07118 -0.00001 0.00000 -0.00002 -0.00002 2.07115 R18 2.07245 0.00000 0.00000 0.00002 0.00002 2.07247 R19 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R20 2.06949 0.00000 0.00000 -0.00001 -0.00001 2.06948 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65803 -0.00001 0.00000 -0.00003 -0.00003 2.65800 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05764 R25 2.63884 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R33 2.07678 -0.00002 0.00000 -0.00008 -0.00008 2.07671 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17063 0.00048 0.00000 0.00213 0.00213 2.17275 A2 2.09322 0.00014 0.00000 0.00064 0.00064 2.09386 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25169 0.00027 0.00000 0.00121 0.00121 2.25290 A5 2.03562 0.00029 0.00000 0.00131 0.00131 2.03693 A6 1.99588 -0.00057 0.00000 -0.00252 -0.00252 1.99336 A7 1.88736 -0.00003 0.00000 -0.00017 -0.00017 1.88719 A8 1.90963 0.00019 0.00000 0.00027 0.00027 1.90989 A9 2.03642 -0.00005 0.00000 0.00031 0.00031 2.03673 A10 1.85257 0.00039 0.00000 0.00002 0.00002 1.85259 A11 1.85175 -0.00034 0.00000 0.00006 0.00006 1.85180 A12 1.91649 -0.00013 0.00000 -0.00051 -0.00051 1.91597 A13 1.93292 -0.00002 0.00000 -0.00008 -0.00008 1.93284 A14 1.95254 0.00005 0.00000 0.00024 0.00024 1.95278 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87964 -0.00001 0.00000 -0.00006 -0.00006 1.87959 A17 1.86953 0.00000 0.00000 0.00000 0.00000 1.86953 A18 1.88152 -0.00002 0.00000 -0.00010 -0.00010 1.88141 A19 1.91959 0.00000 0.00000 -0.00002 -0.00002 1.91957 A20 1.97545 0.00003 0.00000 0.00012 0.00012 1.97557 A21 1.87242 -0.00001 0.00000 -0.00002 -0.00002 1.87240 A22 1.90904 -0.00001 0.00000 -0.00005 -0.00005 1.90900 A23 1.92251 0.00001 0.00000 0.00003 0.00003 1.92254 A24 1.86358 -0.00001 0.00000 -0.00006 -0.00006 1.86352 A25 1.94281 0.00001 0.00000 0.00003 0.00003 1.94284 A26 1.92049 0.00003 0.00000 0.00012 0.00012 1.92061 A27 1.96176 -0.00001 0.00000 -0.00006 -0.00006 1.96170 A28 1.88177 -0.00002 0.00000 -0.00007 -0.00007 1.88169 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87390 -0.00001 0.00000 -0.00003 -0.00003 1.87387 A31 1.91073 0.00001 0.00000 0.00002 0.00002 1.91076 A32 1.95841 -0.00001 0.00000 -0.00005 -0.00005 1.95837 A33 1.96221 0.00003 0.00000 0.00013 0.00013 1.96233 A34 1.87424 0.00000 0.00000 -0.00001 -0.00001 1.87423 A35 1.87505 -0.00002 0.00000 -0.00007 -0.00007 1.87498 A36 1.87928 -0.00001 0.00000 -0.00004 -0.00004 1.87924 A37 2.10200 0.00000 0.00000 0.00002 0.00002 2.10202 A38 2.13593 0.00000 0.00000 -0.00001 -0.00001 2.13592 A39 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08711 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12193 0.00000 0.00000 0.00001 0.00001 2.12194 A53 2.09015 0.00000 0.00000 -0.00001 -0.00001 2.09015 A54 2.07110 0.00000 0.00000 0.00000 0.00000 2.07110 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88401 -0.00001 0.00000 -0.00005 -0.00005 1.88396 A60 1.88283 -0.00001 0.00000 -0.00003 -0.00003 1.88281 D1 3.11867 -0.00029 0.00000 -0.00006 -0.00006 3.11861 D2 -0.02184 0.00029 0.00000 0.00005 0.00005 -0.02180 D3 0.00844 -0.00029 0.00000 -0.00007 -0.00007 0.00837 D4 -3.13207 0.00029 0.00000 0.00003 0.00003 -3.13204 D5 2.14689 -0.00004 0.00000 -0.00020 -0.00020 2.14669 D6 -2.06371 -0.00002 0.00000 -0.00007 -0.00007 -2.06379 D7 0.04070 -0.00003 0.00000 -0.00015 -0.00015 0.04055 D8 -1.02486 -0.00003 0.00000 -0.00014 -0.00014 -1.02499 D9 1.04772 0.00000 0.00000 -0.00001 -0.00001 1.04771 D10 -3.13105 -0.00002 0.00000 -0.00008 -0.00008 -3.13114 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87641 0.00055 0.00000 -0.00008 -0.00008 2.87633 D13 0.68792 0.00059 0.00000 0.00015 0.00015 0.68806 D14 1.74427 0.00052 0.00000 -0.00010 -0.00010 1.74417 D15 -0.26625 -0.00002 0.00000 -0.00018 -0.00018 -0.26642 D16 -2.45474 0.00002 0.00000 0.00005 0.00005 -2.45469 D17 0.96518 0.00008 0.00000 -0.00016 -0.00016 0.96503 D18 3.06227 0.00009 0.00000 -0.00012 -0.00012 3.06215 D19 -1.11363 0.00009 0.00000 -0.00010 -0.00010 -1.11372 D20 -1.06750 -0.00019 0.00000 -0.00010 -0.00010 -1.06760 D21 1.02958 -0.00018 0.00000 -0.00006 -0.00006 1.02952 D22 3.13687 -0.00017 0.00000 -0.00004 -0.00004 3.13683 D23 -3.06191 0.00007 0.00000 0.00007 0.00007 -3.06184 D24 -0.96483 0.00007 0.00000 0.00010 0.00010 -0.96472 D25 1.14246 0.00008 0.00000 0.00013 0.00013 1.14259 D26 1.04154 0.00011 0.00000 -0.00011 -0.00011 1.04143 D27 -1.09954 0.00011 0.00000 -0.00012 -0.00012 -1.09966 D28 3.13253 0.00011 0.00000 -0.00010 -0.00010 3.13243 D29 -3.13843 -0.00022 0.00000 -0.00009 -0.00009 -3.13853 D30 1.00367 -0.00022 0.00000 -0.00010 -0.00010 1.00357 D31 -1.04744 -0.00021 0.00000 -0.00009 -0.00009 -1.04753 D32 -1.14350 0.00000 0.00000 -0.00028 -0.00028 -1.14378 D33 2.99861 -0.00001 0.00000 -0.00029 -0.00029 2.99832 D34 0.94750 0.00000 0.00000 -0.00027 -0.00027 0.94722 D35 -3.09043 -0.00008 0.00000 -0.00036 -0.00036 -3.09079 D36 -1.00537 -0.00008 0.00000 -0.00035 -0.00035 -1.00572 D37 1.08206 -0.00008 0.00000 -0.00035 -0.00035 1.08172 D38 -0.91069 -0.00006 0.00000 -0.00025 -0.00025 -0.91093 D39 1.17438 -0.00006 0.00000 -0.00025 -0.00025 1.17413 D40 -3.02138 -0.00005 0.00000 -0.00024 -0.00024 -3.02161 D41 1.13247 -0.00007 0.00000 -0.00033 -0.00033 1.13214 D42 -3.06565 -0.00007 0.00000 -0.00033 -0.00033 -3.06598 D43 -0.97822 -0.00007 0.00000 -0.00032 -0.00032 -0.97854 D44 -2.91081 0.00003 0.00000 0.00015 0.00015 -2.91066 D45 -0.83167 0.00003 0.00000 0.00013 0.00013 -0.83154 D46 1.28981 0.00003 0.00000 0.00014 0.00014 1.28995 D47 1.22545 0.00003 0.00000 0.00013 0.00013 1.22558 D48 -2.97859 0.00002 0.00000 0.00011 0.00011 -2.97848 D49 -0.85711 0.00003 0.00000 0.00012 0.00012 -0.85699 D50 -0.85453 0.00003 0.00000 0.00015 0.00015 -0.85438 D51 1.22461 0.00003 0.00000 0.00013 0.00013 1.22474 D52 -2.93710 0.00003 0.00000 0.00014 0.00014 -2.93695 D53 1.23374 -0.00004 0.00000 -0.00019 -0.00019 1.23355 D54 -1.90660 -0.00005 0.00000 -0.00022 -0.00022 -1.90682 D55 -2.96032 -0.00005 0.00000 -0.00021 -0.00021 -2.96053 D56 0.18253 -0.00005 0.00000 -0.00024 -0.00024 0.18229 D57 -0.88909 -0.00006 0.00000 -0.00029 -0.00029 -0.88938 D58 2.25376 -0.00007 0.00000 -0.00032 -0.00032 2.25344 D59 -3.13745 -0.00001 0.00000 -0.00003 -0.00003 -3.13748 D60 0.00703 -0.00001 0.00000 -0.00003 -0.00003 0.00700 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13960 0.00001 0.00000 0.00003 0.00003 3.13963 D64 -0.00565 0.00001 0.00000 0.00004 0.00004 -0.00561 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13716 0.00000 0.00000 0.00001 0.00001 3.13717 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13939 0.00000 0.00000 0.00000 0.00000 3.13940 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13961 0.00000 0.00000 -0.00001 -0.00001 -3.13962 D81 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D82 0.00117 0.00000 0.00000 -0.00001 -0.00001 0.00116 Item Value Threshold Converged? Maximum Force 0.011232 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029048 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.687216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367708 0.688941 0.313079 2 6 0 0.447435 -0.184780 0.951999 3 6 0 1.525687 0.091910 1.986768 4 1 0 2.431317 0.432451 1.456287 5 6 0 1.912344 -1.230056 2.693746 6 1 0 2.215891 -1.988824 1.960522 7 1 0 2.743305 -1.091250 3.392099 8 1 0 1.066917 -1.645001 3.256700 9 14 0 1.136505 1.444332 3.301468 10 6 0 -0.406661 0.964064 4.286105 11 1 0 -0.678237 1.744154 5.006967 12 1 0 -1.256184 0.823659 3.608117 13 1 0 -0.273309 0.028651 4.841487 14 6 0 0.891704 3.170576 2.548748 15 1 0 0.910299 3.923240 3.346187 16 1 0 1.684458 3.428290 1.836444 17 1 0 -0.067073 3.267514 2.028512 18 6 0 2.639744 1.558061 4.455624 19 6 0 3.852062 2.108930 3.996224 20 6 0 4.973607 2.200317 4.821224 21 6 0 4.909703 1.742155 6.138785 22 6 0 3.720398 1.194624 6.620689 23 6 0 2.603423 1.104879 5.786677 24 1 0 1.687294 0.675907 6.186020 25 1 0 3.661066 0.837773 7.646091 26 1 0 5.780908 1.813178 6.785092 27 1 0 5.895907 2.630324 4.438111 28 1 0 3.927140 2.478328 2.974695 29 6 0 -1.388203 0.301095 -0.721947 30 1 0 -2.395826 0.633972 -0.437204 31 1 0 -1.170225 0.764949 -1.694062 32 1 0 -1.419711 -0.784429 -0.866780 33 1 0 -0.288309 1.756102 0.517032 34 1 0 0.328204 -1.243407 0.699903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596657 1.519846 0.000000 4 H 3.034346 2.138005 1.103424 0.000000 5 C 3.814284 2.504444 1.548197 2.136485 0.000000 6 H 4.069334 2.720134 2.192378 2.482586 1.097947 7 H 4.725235 3.470849 2.203954 2.483217 1.094285 8 H 4.021236 2.797794 2.200013 3.069020 1.097198 9 Si 3.429831 2.940889 1.925862 2.470857 2.850193 10 C 3.982731 3.628441 3.127551 4.042846 3.567570 11 H 4.821047 4.629330 4.087640 4.898696 4.572530 12 H 3.415379 3.312738 3.301975 4.287316 3.885021 13 H 4.577267 3.961457 3.374879 4.351740 3.312735 14 C 3.569713 3.742378 3.193109 3.325840 4.519767 15 H 4.614514 4.777260 4.111668 4.250980 5.290202 16 H 3.746473 3.920043 3.343537 3.110847 4.742055 17 H 3.111613 3.652661 3.552899 3.821908 4.958706 18 C 5.192381 4.485432 3.079930 3.210368 3.377414 19 C 5.778269 5.110763 3.676725 3.358627 4.075265 20 C 7.151034 6.414501 4.936362 4.572898 5.066059 21 C 7.930900 7.108281 5.604829 5.457427 5.448531 22 C 7.533543 6.689475 5.244612 5.377144 4.956714 23 C 6.241867 5.448451 4.077613 4.385666 3.936463 24 H 6.222109 5.447294 4.242745 4.794082 3.984887 25 H 8.368168 7.495593 6.094595 6.323784 5.644437 26 H 8.997574 8.152468 6.640300 6.443782 6.400482 27 H 7.747111 7.054334 5.617068 5.072012 5.814991 28 H 5.360208 4.826157 3.526750 2.954431 4.229710 29 C 1.504365 2.531351 3.983925 4.398942 4.990490 30 H 2.163148 3.268697 4.641955 5.189146 5.642498 31 H 2.162967 3.243524 4.611880 4.796494 5.721463 32 H 2.160925 2.674654 4.193576 4.659169 4.896787 33 H 1.089374 2.120740 2.867097 3.167115 4.300941 34 H 2.089951 1.094742 2.207501 2.793511 2.546584 6 7 8 9 10 6 H 0.000000 7 H 1.770089 0.000000 8 H 1.765908 1.770664 0.000000 9 Si 3.840543 3.003198 3.090441 0.000000 10 C 4.583193 3.865987 3.168332 1.892493 0.000000 11 H 5.620670 4.728030 4.194684 2.508369 1.096329 12 H 4.762345 4.439533 3.408016 2.490829 1.095933 13 H 4.308861 3.529146 2.666246 2.522575 1.096006 14 C 5.359001 4.722588 4.870491 1.899062 3.094004 15 H 6.211050 5.339207 5.571163 2.489610 3.372618 16 H 5.444533 4.895658 5.304410 2.526388 4.055370 17 H 5.731111 5.362502 5.189141 2.528440 3.243135 18 C 4.357245 2.856688 3.764414 1.898614 3.108400 19 C 4.859293 3.440271 4.732434 2.880734 4.419443 20 C 5.773865 4.225052 5.700565 4.195775 5.546347 21 C 6.215682 4.501749 5.877605 4.730337 5.683448 22 C 5.840808 4.074767 5.140122 4.213797 4.747216 23 C 4.935650 3.252162 4.040233 2.905743 3.366327 24 H 5.023449 3.470447 3.788456 3.035537 2.842070 25 H 6.511826 4.760238 5.671026 5.061331 5.277486 26 H 7.102186 5.401402 6.828635 5.817401 6.726956 27 H 6.404490 4.988302 6.556926 5.034922 6.520881 28 H 4.890028 3.783858 5.026157 2.993922 4.774371 29 C 5.042704 5.994444 5.064044 4.885592 5.146216 30 H 5.822035 6.637065 5.552409 5.206892 5.135697 31 H 5.692542 6.680586 5.943291 5.544176 6.032004 32 H 4.760442 5.963463 4.891523 5.373631 5.534954 33 H 4.730661 5.056096 4.572737 3.143307 3.853212 34 H 2.389177 3.619915 2.691503 3.826935 4.274787 11 12 13 14 15 11 H 0.000000 12 H 1.771472 0.000000 13 H 1.770395 1.766149 0.000000 14 C 3.246882 3.353164 4.060247 0.000000 15 H 3.167027 3.790733 4.336435 1.096704 0.000000 16 H 4.297774 4.309327 4.941728 1.096472 1.767378 17 H 3.400786 3.143495 4.294833 1.095124 1.766777 18 C 3.368621 4.054117 3.312682 3.048282 3.133033 19 C 4.655994 5.281735 4.696884 3.462080 3.516851 20 C 5.673265 6.494391 5.678615 4.771529 4.653458 21 C 5.701412 6.728006 5.610944 5.574322 5.343310 22 C 4.717422 5.829199 4.524903 5.337284 5.105327 23 C 3.433062 4.440920 3.213602 4.204911 4.094608 24 H 2.850799 3.915543 2.463874 4.481751 4.383325 25 H 5.159075 6.362765 4.898958 6.252539 5.964562 26 H 6.699780 7.784149 6.604217 6.610103 6.324655 27 H 6.657948 7.423296 6.707506 5.376208 5.264999 28 H 5.087105 5.477773 5.208608 3.142373 3.365576 29 C 5.950372 4.363480 5.680582 4.912163 5.912086 30 H 5.815636 4.207065 5.721545 5.114502 6.005315 31 H 6.790043 5.303201 6.637770 5.295283 6.301388 32 H 6.437734 4.757877 5.878746 5.714065 6.733513 33 H 4.506851 3.370614 4.656740 2.742451 3.759956 34 H 5.337533 3.903942 4.374091 4.818611 5.834030 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357146 4.017457 0.000000 19 C 3.332247 4.535838 1.408624 0.000000 20 C 4.608182 5.860598 2.448076 1.395292 0.000000 21 C 5.635193 6.632448 2.831896 2.417374 1.396410 22 C 5.658915 6.303166 2.446918 2.782285 2.412473 23 C 4.674086 5.092381 1.406554 2.402695 2.783856 24 H 5.147274 5.203758 2.163244 3.396319 3.871220 25 H 6.661063 7.166579 3.426513 3.869606 3.399877 26 H 6.624093 7.677176 3.918982 3.403777 2.158330 27 H 5.014152 6.462918 3.428214 2.155091 1.087345 28 H 2.688432 4.179930 2.167356 1.088858 2.140573 29 C 5.076018 4.255590 6.679189 7.279408 8.649071 30 H 5.443014 4.293995 7.081714 7.801724 9.187658 31 H 5.263750 4.619235 7.277604 7.707724 9.069504 32 H 5.889846 5.160483 7.091856 7.733817 9.062926 33 H 2.903251 2.148926 4.911743 5.419588 6.812574 34 H 4.995588 4.719095 5.224642 5.875498 7.101007 21 22 23 24 25 21 C 0.000000 22 C 1.395159 0.000000 23 C 2.418476 1.396876 0.000000 24 H 3.394560 2.142782 1.087559 0.000000 25 H 2.156148 1.087342 2.155777 2.460444 0.000000 26 H 1.087086 2.157623 3.405133 4.290681 2.487260 27 H 2.157251 3.399664 3.871183 4.958564 4.301033 28 H 3.393942 3.870905 3.397916 4.310248 4.958241 29 C 9.423901 8.989466 7.677326 7.570943 9.788116 30 H 9.891535 9.356088 7.996934 7.780793 10.102829 31 H 9.963631 9.655977 8.385549 8.382663 10.515947 32 H 9.773589 9.295136 8.001474 7.843982 10.045636 33 H 7.656607 7.323907 6.046104 6.099775 8.201486 34 H 7.712662 7.246149 6.047012 5.968951 7.980527 26 27 28 29 30 26 H 0.000000 27 H 2.487825 0.000000 28 H 4.289290 2.457790 0.000000 29 C 10.489909 9.225496 6.830694 0.000000 30 H 10.973198 9.823796 7.417723 1.098722 0.000000 31 H 11.014222 9.540094 7.121523 1.098946 1.760382 32 H 10.823476 9.660263 7.347880 1.095597 1.774598 33 H 8.725092 7.374527 4.932720 2.204968 2.571259 34 H 8.723773 7.744631 5.654939 2.711678 3.498272 31 32 33 34 31 H 0.000000 32 H 1.774038 0.000000 33 H 2.578584 3.106333 0.000000 34 H 3.465523 2.391728 3.067668 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2646952 0.3019769 0.2979933 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5672085417 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000009 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936969907 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011310617 -0.011113967 0.007120877 2 6 -0.011986722 0.011398072 -0.006469643 3 6 0.000496737 -0.001302869 -0.001233022 4 1 -0.000456295 0.001405580 0.000062810 5 6 -0.000111291 -0.000063737 -0.000108021 6 1 0.000003989 -0.000021667 -0.000010830 7 1 -0.000002990 0.000052835 -0.000052463 8 1 0.000021538 0.000021141 -0.000003273 9 14 -0.000158767 0.000094259 -0.000030884 10 6 -0.000026545 -0.000035826 -0.000054553 11 1 0.000072326 -0.000048362 0.000080758 12 1 0.000013471 0.000094566 -0.000001906 13 1 -0.000035444 -0.000064466 -0.000073378 14 6 -0.000001741 -0.000039391 -0.000040166 15 1 0.000043989 -0.000008036 -0.000000823 16 1 -0.000022410 -0.000013662 -0.000031735 17 1 -0.000025448 -0.000023576 0.000030385 18 6 -0.000025668 0.000006792 0.000026331 19 6 0.000024701 -0.000059219 -0.000023390 20 6 0.000000424 0.000008337 0.000000063 21 6 0.000003784 0.000002034 0.000002726 22 6 -0.000004128 0.000000535 0.000007020 23 6 -0.000033913 0.000071701 0.000035440 24 1 0.000001774 -0.000010388 -0.000003950 25 1 -0.000001134 -0.000002769 0.000000089 26 1 -0.000001928 0.000001409 0.000001701 27 1 -0.000002478 0.000003494 0.000002708 28 1 -0.000001041 0.000001850 -0.000000324 29 6 0.000828443 -0.000565450 0.000722538 30 1 0.000026594 0.000011739 0.000121344 31 1 0.000085278 0.000063060 0.000013822 32 1 -0.000030050 0.000000497 -0.000069794 33 1 0.000461643 -0.000579479 0.000303685 34 1 -0.000467315 0.000714961 -0.000324142 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986722 RMS 0.002478203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019358775 RMS 0.001477704 Search for a local minimum. Step number 148 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847146 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05862 -0.00048 0.00000 -0.00123 -0.00123 2.05738 R4 2.87209 -0.00111 0.00000 -0.00287 -0.00287 2.86922 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92567 -0.00009 0.00000 -0.00023 -0.00023 2.92544 R8 3.63935 -0.00004 0.00000 -0.00011 -0.00011 3.63925 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06790 -0.00003 0.00000 -0.00008 -0.00008 2.06782 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57629 -0.00004 0.00000 -0.00009 -0.00009 3.57620 R13 3.58871 -0.00006 0.00000 -0.00015 -0.00015 3.58856 R14 3.58786 0.00000 0.00000 0.00001 0.00001 3.58787 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R16 2.07101 -0.00002 0.00000 -0.00006 -0.00006 2.07096 R17 2.07115 0.00001 0.00000 0.00003 0.00003 2.07118 R18 2.07247 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R19 2.07203 0.00000 0.00000 0.00001 0.00001 2.07204 R20 2.06948 0.00000 0.00000 0.00001 0.00001 2.06950 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65800 0.00001 0.00000 0.00002 0.00002 2.65803 R23 2.63672 0.00000 0.00000 0.00000 0.00000 2.63673 R24 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 R25 2.63883 0.00001 0.00000 0.00001 0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 0.00001 0.00000 0.00003 0.00003 2.07632 R33 2.07671 0.00003 0.00000 0.00008 0.00008 2.07678 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17275 -0.00082 0.00000 -0.00212 -0.00212 2.17063 A2 2.09386 -0.00025 0.00000 -0.00064 -0.00064 2.09321 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25290 -0.00047 0.00000 -0.00122 -0.00122 2.25168 A5 2.03693 -0.00051 0.00000 -0.00131 -0.00131 2.03562 A6 1.99336 0.00098 0.00000 0.00253 0.00253 1.99588 A7 1.88719 0.00007 0.00000 0.00016 0.00016 1.88735 A8 1.90989 0.00004 0.00000 -0.00026 -0.00026 1.90964 A9 2.03673 -0.00025 0.00000 -0.00034 -0.00034 2.03639 A10 1.85259 0.00038 0.00000 -0.00001 -0.00001 1.85259 A11 1.85180 -0.00038 0.00000 -0.00007 -0.00007 1.85173 A12 1.91597 0.00020 0.00000 0.00054 0.00054 1.91651 A13 1.93284 0.00003 0.00000 0.00008 0.00008 1.93292 A14 1.95278 -0.00009 0.00000 -0.00024 -0.00024 1.95254 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87959 0.00002 0.00000 0.00006 0.00006 1.87965 A17 1.86953 0.00000 0.00000 -0.00001 -0.00001 1.86953 A18 1.88141 0.00004 0.00000 0.00010 0.00010 1.88151 A19 1.91957 0.00002 0.00000 0.00004 0.00004 1.91961 A20 1.97557 -0.00006 0.00000 -0.00016 -0.00016 1.97540 A21 1.87240 0.00001 0.00000 0.00003 0.00003 1.87243 A22 1.90900 0.00003 0.00000 0.00007 0.00007 1.90907 A23 1.92254 -0.00002 0.00000 -0.00005 -0.00005 1.92249 A24 1.86352 0.00002 0.00000 0.00006 0.00006 1.86358 A25 1.94284 -0.00001 0.00000 -0.00002 -0.00002 1.94282 A26 1.92061 -0.00004 0.00000 -0.00011 -0.00011 1.92050 A27 1.96170 0.00001 0.00000 0.00003 0.00003 1.96173 A28 1.88169 0.00003 0.00000 0.00007 0.00007 1.88176 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87387 0.00001 0.00000 0.00003 0.00003 1.87391 A31 1.91076 0.00000 0.00000 -0.00001 -0.00001 1.91075 A32 1.95837 0.00001 0.00000 0.00002 0.00002 1.95839 A33 1.96233 -0.00005 0.00000 -0.00012 -0.00012 1.96221 A34 1.87423 0.00000 0.00000 0.00000 0.00000 1.87423 A35 1.87498 0.00003 0.00000 0.00007 0.00007 1.87505 A36 1.87924 0.00001 0.00000 0.00004 0.00004 1.87928 A37 2.10202 0.00000 0.00000 -0.00001 -0.00001 2.10201 A38 2.13592 0.00000 0.00000 0.00000 0.00000 2.13592 A39 2.04525 0.00000 0.00000 0.00001 0.00001 2.04525 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09206 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12194 0.00000 0.00000 -0.00001 -0.00001 2.12193 A53 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A54 2.07110 0.00000 0.00000 0.00001 0.00001 2.07110 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88396 0.00002 0.00000 0.00005 0.00005 1.88401 A60 1.88281 0.00001 0.00000 0.00003 0.00003 1.88284 D1 3.11861 -0.00026 0.00000 0.00005 0.00005 3.11866 D2 -0.02180 0.00028 0.00000 -0.00001 -0.00001 -0.02181 D3 0.00837 -0.00027 0.00000 0.00003 0.00003 0.00840 D4 -3.13204 0.00027 0.00000 -0.00003 -0.00003 -3.13206 D5 2.14669 0.00001 0.00000 0.00002 0.00002 2.14671 D6 -2.06379 -0.00004 0.00000 -0.00011 -0.00011 -2.06390 D7 0.04055 -0.00001 0.00000 -0.00003 -0.00003 0.04052 D8 -1.02499 -0.00001 0.00000 -0.00002 -0.00002 -1.02501 D9 1.04771 -0.00006 0.00000 -0.00015 -0.00015 1.04757 D10 -3.13114 -0.00003 0.00000 -0.00007 -0.00007 -3.13121 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87633 0.00059 0.00000 0.00006 0.00006 2.87639 D13 0.68806 0.00049 0.00000 -0.00019 -0.00019 0.68787 D14 1.74417 0.00056 0.00000 0.00005 0.00005 1.74422 D15 -0.26642 0.00006 0.00000 0.00011 0.00011 -0.26631 D16 -2.45469 -0.00004 0.00000 -0.00014 -0.00014 -2.45482 D17 0.96503 0.00015 0.00000 0.00010 0.00010 0.96513 D18 3.06215 0.00014 0.00000 0.00007 0.00007 3.06222 D19 -1.11372 0.00013 0.00000 0.00004 0.00004 -1.11368 D20 -1.06760 -0.00015 0.00000 0.00004 0.00004 -1.06756 D21 1.02952 -0.00016 0.00000 0.00001 0.00001 1.02953 D22 3.13683 -0.00017 0.00000 -0.00002 -0.00002 3.13682 D23 -3.06184 0.00000 0.00000 -0.00013 -0.00013 -3.06197 D24 -0.96472 -0.00001 0.00000 -0.00016 -0.00016 -0.96488 D25 1.14259 -0.00002 0.00000 -0.00019 -0.00019 1.14240 D26 1.04143 0.00011 0.00000 -0.00008 -0.00008 1.04135 D27 -1.09966 0.00010 0.00000 -0.00009 -0.00009 -1.09974 D28 3.13243 0.00010 0.00000 -0.00009 -0.00009 3.13234 D29 -3.13853 -0.00025 0.00000 -0.00014 -0.00014 -3.13866 D30 1.00357 -0.00025 0.00000 -0.00015 -0.00015 1.00343 D31 -1.04753 -0.00025 0.00000 -0.00015 -0.00015 -1.04768 D32 -1.14378 0.00009 0.00000 0.00008 0.00008 -1.14370 D33 2.99832 0.00008 0.00000 0.00007 0.00007 2.99839 D34 0.94722 0.00008 0.00000 0.00006 0.00006 0.94728 D35 -3.09079 -0.00005 0.00000 -0.00012 -0.00012 -3.09091 D36 -1.00572 -0.00004 0.00000 -0.00011 -0.00011 -1.00583 D37 1.08172 -0.00005 0.00000 -0.00012 -0.00012 1.08159 D38 -0.91093 -0.00010 0.00000 -0.00025 -0.00025 -0.91118 D39 1.17413 -0.00009 0.00000 -0.00024 -0.00024 1.17389 D40 -3.02161 -0.00010 0.00000 -0.00025 -0.00025 -3.02186 D41 1.13214 -0.00006 0.00000 -0.00015 -0.00015 1.13199 D42 -3.06598 -0.00006 0.00000 -0.00015 -0.00015 -3.06612 D43 -0.97854 -0.00006 0.00000 -0.00016 -0.00016 -0.97870 D44 -2.91066 0.00002 0.00000 0.00006 0.00006 -2.91060 D45 -0.83154 0.00003 0.00000 0.00008 0.00008 -0.83146 D46 1.28995 0.00002 0.00000 0.00005 0.00005 1.29000 D47 1.22558 0.00003 0.00000 0.00007 0.00007 1.22565 D48 -2.97848 0.00003 0.00000 0.00009 0.00009 -2.97840 D49 -0.85699 0.00002 0.00000 0.00006 0.00006 -0.85693 D50 -0.85438 0.00002 0.00000 0.00005 0.00005 -0.85433 D51 1.22474 0.00003 0.00000 0.00007 0.00007 1.22481 D52 -2.93695 0.00002 0.00000 0.00004 0.00004 -2.93691 D53 1.23355 -0.00008 0.00000 -0.00020 -0.00020 1.23335 D54 -1.90682 -0.00008 0.00000 -0.00021 -0.00021 -1.90703 D55 -2.96053 -0.00006 0.00000 -0.00016 -0.00016 -2.96069 D56 0.18229 -0.00007 0.00000 -0.00017 -0.00017 0.18211 D57 -0.88938 -0.00002 0.00000 -0.00006 -0.00006 -0.88943 D58 2.25344 -0.00003 0.00000 -0.00007 -0.00007 2.25337 D59 -3.13748 -0.00001 0.00000 -0.00002 -0.00002 -3.13750 D60 0.00700 -0.00001 0.00000 -0.00002 -0.00002 0.00698 D61 0.00295 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13963 0.00001 0.00000 0.00002 0.00002 3.13965 D64 -0.00561 0.00001 0.00000 0.00002 0.00002 -0.00559 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13717 0.00000 0.00000 0.00001 0.00001 3.13718 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00317 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13885 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13963 D81 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D82 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 Item Value Threshold Converged? Maximum Force 0.019359 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028953 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.266178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354972 0.681023 0.325736 2 6 0 0.443455 -0.178283 0.949570 3 6 0 1.521540 0.095943 1.982937 4 1 0 2.427127 0.436696 1.452442 5 6 0 1.907614 -1.227399 2.687392 6 1 0 2.210188 -1.985228 1.952751 7 1 0 2.739092 -1.090140 3.385371 8 1 0 1.062268 -1.642647 3.250185 9 14 0 1.133722 1.447002 3.299359 10 6 0 -0.409317 0.966599 4.284037 11 1 0 -0.680010 1.745983 5.006002 12 1 0 -1.259140 0.827680 3.606169 13 1 0 -0.276423 0.030379 4.838196 14 6 0 0.889784 3.174112 2.548541 15 1 0 0.909211 3.925932 3.346744 16 1 0 1.682405 3.432043 1.836157 17 1 0 -0.069171 3.272100 2.028818 18 6 0 2.637441 1.558443 4.453118 19 6 0 3.850014 2.108898 3.993852 20 6 0 4.971909 2.198639 4.818561 21 6 0 4.908121 1.739192 6.135687 22 6 0 3.718575 1.192033 6.617455 23 6 0 2.601241 1.103938 5.783737 24 1 0 1.684938 0.675225 6.182956 25 1 0 3.659338 0.834192 7.642517 26 1 0 5.779599 1.808932 6.781765 27 1 0 5.894390 2.628362 4.435565 28 1 0 3.925009 2.479274 2.972669 29 6 0 -1.375160 0.294383 -0.707995 30 1 0 -2.382433 0.627275 -0.421970 31 1 0 -1.157505 0.759273 -1.679733 32 1 0 -1.407093 -0.790986 -0.854001 33 1 0 -0.273278 1.746831 0.532353 34 1 0 0.321395 -1.235069 0.694473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570979 1.518326 0.000000 4 H 3.011517 2.136828 1.103461 0.000000 5 C 3.786659 2.502884 1.548078 2.136401 0.000000 6 H 4.041797 2.718965 2.192355 2.482557 1.097976 7 H 4.698044 3.469086 2.203644 2.482894 1.094244 8 H 3.995049 2.796449 2.199897 3.068940 1.097168 9 Si 3.412532 2.939308 1.925806 2.470773 2.850585 10 C 3.968962 3.627209 3.127509 4.042789 3.568063 11 H 4.810892 4.628133 4.087588 4.898605 4.573046 12 H 3.405917 3.311843 3.301893 4.287187 3.885335 13 H 4.559803 3.960199 3.374829 4.351736 3.313303 14 C 3.564516 3.740918 3.192827 3.325403 4.519796 15 H 4.610215 4.775767 4.111414 4.250555 5.290404 16 H 3.741709 3.918608 3.343199 3.110298 4.741911 17 H 3.113817 3.651398 3.552526 3.821418 4.958517 18 C 5.172977 4.483820 3.079924 3.210391 3.378070 19 C 5.759845 5.109158 3.676623 3.358517 4.075615 20 C 7.131921 6.412936 4.936308 4.572868 5.066511 21 C 7.910461 7.106740 5.604866 5.457528 5.449261 22 C 7.512699 6.687981 5.244724 5.377335 4.957684 23 C 6.221562 5.446953 4.077730 4.385846 3.937462 24 H 6.202281 5.445924 4.242926 4.794320 3.986042 25 H 8.347061 7.494168 6.094754 6.324032 5.645526 26 H 8.976940 8.150948 6.640342 6.443895 6.401209 27 H 7.728994 7.052809 5.616969 5.071917 5.815272 28 H 5.343987 4.824599 3.526542 2.954127 4.229740 29 C 1.502955 2.505652 3.958707 4.375514 4.961963 30 H 2.161608 3.242790 4.615939 5.165424 5.613595 31 H 2.161501 3.217968 4.586114 4.771180 5.693294 32 H 2.159987 2.655711 4.172739 4.639841 4.870236 33 H 1.088720 2.096149 2.837428 3.139300 4.271595 34 H 2.065151 1.093970 2.207279 2.793460 2.547130 6 7 8 9 10 6 H 0.000000 7 H 1.770119 0.000000 8 H 1.765904 1.770671 0.000000 9 Si 3.840876 3.003614 3.090867 0.000000 10 C 4.583665 3.866556 3.169003 1.892445 0.000000 11 H 5.621167 4.728667 4.195383 2.508315 1.096334 12 H 4.762612 4.439892 3.408544 2.490679 1.095902 13 H 4.309489 3.529814 2.667000 2.522567 1.096020 14 C 5.358845 4.722718 4.870650 1.898985 3.093982 15 H 6.211084 5.339563 5.571519 2.489527 3.372638 16 H 5.444169 4.895589 5.304388 2.526342 4.055346 17 H 5.730686 5.362436 5.189088 2.528283 3.243000 18 C 4.357979 2.857518 3.764997 1.898618 3.108313 19 C 4.859731 3.440675 4.732722 2.880740 4.419384 20 C 5.774488 4.225586 5.700928 4.195785 5.546282 21 C 6.216679 4.502671 5.878226 4.730350 5.683367 22 C 5.842061 4.076036 5.141000 4.213814 4.747121 23 C 4.936833 3.253481 4.041170 2.905759 3.366218 24 H 5.024791 3.471921 3.789643 3.035557 2.841953 25 H 6.513263 4.761638 5.672044 5.061353 5.277393 26 H 7.103219 5.402296 6.829251 5.817415 6.726876 27 H 6.404914 4.988594 6.557137 5.034931 6.520824 28 H 4.890053 3.783840 5.026186 2.993926 4.774333 29 C 5.013075 5.966541 5.035904 4.866406 5.128851 30 H 5.792810 6.608735 5.522974 5.184939 5.114179 31 H 5.662913 6.652749 5.916140 5.523953 6.014094 32 H 4.731680 5.937391 4.864916 5.358613 5.521240 33 H 4.702489 5.026180 4.545202 3.118633 3.834371 34 H 2.390301 3.620385 2.691965 3.826070 4.273904 11 12 13 14 15 11 H 0.000000 12 H 1.771498 0.000000 13 H 1.770406 1.766157 0.000000 14 C 3.246987 3.352938 4.060248 0.000000 15 H 3.167166 3.790543 4.336529 1.096694 0.000000 16 H 4.297874 4.309099 4.941716 1.096479 1.767378 17 H 3.400850 3.143128 4.294684 1.095130 1.766821 18 C 3.368432 4.053971 3.312683 3.048295 3.133025 19 C 4.655885 5.281597 4.696875 3.462161 3.516913 20 C 5.673114 6.494259 5.678620 4.771612 4.653526 21 C 5.701179 6.727884 5.610973 5.574373 5.343343 22 C 4.717116 5.829086 4.524954 5.337298 5.105318 23 C 3.432740 4.440795 3.213647 4.204901 4.094576 24 H 2.850390 3.915440 2.463968 4.481705 4.383258 25 H 5.158732 6.362671 4.899035 6.252539 5.964539 26 H 6.699540 7.784029 6.604249 6.610158 6.324693 27 H 6.657832 7.423162 6.707500 5.376317 5.265095 28 H 5.087078 5.477635 5.208580 3.142495 3.365678 29 C 5.936341 4.348549 5.660137 4.901820 5.903169 30 H 5.797641 4.186628 5.697448 5.100757 5.993268 31 H 6.775002 5.287321 6.617476 5.282153 6.290033 32 H 6.426857 4.747113 5.861242 5.707446 6.727617 33 H 4.492101 3.356353 4.635353 2.730359 3.750674 34 H 5.336551 3.902691 4.373692 4.816795 5.832324 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357225 4.017413 0.000000 19 C 3.332400 4.535902 1.408637 0.000000 20 C 4.608347 5.860672 2.448089 1.395295 0.000000 21 C 5.635330 6.632467 2.831906 2.417381 1.396417 22 C 5.659014 6.303117 2.446928 2.782303 2.412493 23 C 4.674154 5.092293 1.406567 2.402720 2.783882 24 H 5.147302 5.203607 2.163256 3.396344 3.871246 25 H 6.661149 7.166505 3.426526 3.869624 3.399895 26 H 6.624238 7.677205 3.918992 3.403783 2.158334 27 H 5.014344 6.463041 3.428228 2.155093 1.087344 28 H 2.688625 4.180060 2.167370 1.088861 2.140578 29 C 5.066194 4.250006 6.658521 7.259633 8.628690 30 H 5.430356 4.283998 7.059228 7.780622 9.166171 31 H 5.250740 4.610002 7.256180 7.686761 9.048167 32 H 5.883529 5.158425 7.074149 7.716746 9.044749 33 H 2.892151 2.146512 4.886735 5.395795 6.788792 34 H 4.993769 4.716736 5.224480 5.875301 7.101108 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418493 1.396883 0.000000 24 H 3.394579 2.142792 1.087558 0.000000 25 H 2.156159 1.087342 2.155782 2.460456 0.000000 26 H 1.087086 2.157633 3.405148 4.290701 2.487271 27 H 2.157258 3.399684 3.871209 4.958589 4.301051 28 H 3.393953 3.870926 3.397943 4.310274 4.958262 29 C 9.402291 8.967392 7.655699 7.549467 9.765686 30 H 9.868708 9.332457 7.973394 7.756987 10.078778 31 H 9.941471 9.633627 8.363632 8.361126 10.493423 32 H 9.753946 9.275100 7.982295 7.824908 10.025005 33 H 7.631795 7.298709 6.021063 6.075546 8.176357 34 H 7.713047 7.246611 6.047252 5.969248 7.981166 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.289298 2.457795 0.000000 29 C 10.468091 9.205977 6.812696 0.000000 30 H 10.950291 9.803356 7.398466 1.098739 0.000000 31 H 10.991913 9.519432 7.101774 1.098986 1.760636 32 H 10.803381 9.642774 7.332756 1.095611 1.774655 33 H 8.700364 7.352026 4.910929 2.205043 2.571512 34 H 8.724280 7.744685 5.654428 2.680381 3.467775 31 32 33 34 31 H 0.000000 32 H 1.774100 0.000000 33 H 2.578848 3.106127 0.000000 34 H 3.435317 2.362764 3.044938 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2654748 0.3029336 0.2989460 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6579955785 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000292 -0.000738 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937195744 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005025569 0.006690540 -0.005767674 2 6 0.004364160 -0.006536029 0.006404141 3 6 0.001547495 -0.001728593 -0.000348692 4 1 -0.000468660 0.001339765 0.000088381 5 6 0.000115798 0.000053872 0.000059306 6 1 -0.000015709 0.000009455 -0.000000524 7 1 0.000017471 -0.000032206 0.000013207 8 1 -0.000001136 -0.000003385 0.000013198 9 14 0.000058821 -0.000049408 0.000026444 10 6 -0.000015825 -0.000021791 -0.000035696 11 1 0.000051727 -0.000054312 0.000070417 12 1 -0.000046787 0.000096686 0.000017111 13 1 -0.000032518 -0.000056194 -0.000091954 14 6 -0.000025138 0.000006227 -0.000005875 15 1 0.000038756 0.000010518 -0.000003416 16 1 -0.000028529 -0.000019495 -0.000029330 17 1 -0.000017726 0.000032858 0.000040901 18 6 -0.000030531 0.000022650 0.000039865 19 6 0.000014891 -0.000058106 -0.000014792 20 6 -0.000005068 0.000003772 0.000004758 21 6 -0.000005090 -0.000000609 0.000001060 22 6 -0.000000294 0.000002357 -0.000001511 23 6 -0.000023844 0.000081067 0.000022514 24 1 0.000001727 -0.000010788 -0.000002979 25 1 -0.000000508 -0.000003036 0.000000316 26 1 -0.000002024 0.000001342 0.000002225 27 1 -0.000001966 0.000003210 0.000002870 28 1 -0.000001013 -0.000000227 0.000002128 29 6 -0.000486152 0.000328426 -0.000412485 30 1 -0.000019764 -0.000042129 -0.000053905 31 1 -0.000068968 -0.000002215 0.000000786 32 1 0.000048944 0.000003973 0.000008923 33 1 -0.000231597 0.000343194 -0.000211570 34 1 0.000294627 -0.000411390 0.000161852 ------------------------------------------------------------------- Cartesian Forces: Max 0.006690540 RMS 0.001450841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011231909 RMS 0.000864146 Search for a local minimum. Step number 149 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845547 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05738 0.00028 0.00000 0.00124 0.00124 2.05862 R4 2.86922 0.00065 0.00000 0.00287 0.00287 2.87209 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92544 0.00005 0.00000 0.00022 0.00022 2.92566 R8 3.63925 0.00002 0.00000 0.00011 0.00011 3.63935 R9 2.07487 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06782 0.00002 0.00000 0.00008 0.00008 2.06790 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57620 0.00002 0.00000 0.00009 0.00009 3.57629 R13 3.58856 0.00003 0.00000 0.00015 0.00015 3.58871 R14 3.58787 0.00000 0.00000 -0.00001 -0.00001 3.58785 R15 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R16 2.07096 0.00001 0.00000 0.00006 0.00006 2.07101 R17 2.07118 -0.00001 0.00000 -0.00002 -0.00002 2.07115 R18 2.07245 0.00000 0.00000 0.00002 0.00002 2.07247 R19 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 R20 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06949 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66191 R22 2.65803 -0.00001 0.00000 -0.00003 -0.00003 2.65800 R23 2.63673 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05764 R25 2.63885 0.00000 0.00000 -0.00001 -0.00001 2.63883 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R33 2.07678 -0.00002 0.00000 -0.00008 -0.00008 2.07671 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17063 0.00048 0.00000 0.00213 0.00213 2.17276 A2 2.09321 0.00014 0.00000 0.00064 0.00064 2.09385 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25168 0.00027 0.00000 0.00121 0.00121 2.25290 A5 2.03562 0.00029 0.00000 0.00131 0.00131 2.03693 A6 1.99588 -0.00057 0.00000 -0.00252 -0.00252 1.99336 A7 1.88735 -0.00003 0.00000 -0.00017 -0.00017 1.88718 A8 1.90964 0.00019 0.00000 0.00027 0.00027 1.90990 A9 2.03639 -0.00005 0.00000 0.00031 0.00031 2.03670 A10 1.85259 0.00039 0.00000 0.00002 0.00002 1.85261 A11 1.85173 -0.00034 0.00000 0.00006 0.00006 1.85179 A12 1.91651 -0.00013 0.00000 -0.00051 -0.00051 1.91600 A13 1.93292 -0.00002 0.00000 -0.00008 -0.00008 1.93284 A14 1.95254 0.00005 0.00000 0.00024 0.00024 1.95278 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87965 -0.00001 0.00000 -0.00006 -0.00006 1.87959 A17 1.86953 0.00000 0.00000 0.00000 0.00000 1.86953 A18 1.88151 -0.00002 0.00000 -0.00010 -0.00010 1.88141 A19 1.91961 0.00000 0.00000 -0.00002 -0.00002 1.91959 A20 1.97540 0.00003 0.00000 0.00012 0.00012 1.97552 A21 1.87243 -0.00001 0.00000 -0.00002 -0.00002 1.87240 A22 1.90907 -0.00001 0.00000 -0.00005 -0.00005 1.90903 A23 1.92249 0.00001 0.00000 0.00003 0.00003 1.92252 A24 1.86358 -0.00001 0.00000 -0.00006 -0.00006 1.86352 A25 1.94282 0.00001 0.00000 0.00003 0.00003 1.94285 A26 1.92050 0.00003 0.00000 0.00012 0.00012 1.92062 A27 1.96173 -0.00001 0.00000 -0.00006 -0.00006 1.96168 A28 1.88176 -0.00002 0.00000 -0.00007 -0.00007 1.88169 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87993 A30 1.87391 -0.00001 0.00000 -0.00003 -0.00003 1.87388 A31 1.91075 0.00001 0.00000 0.00002 0.00002 1.91078 A32 1.95839 -0.00001 0.00000 -0.00005 -0.00005 1.95835 A33 1.96221 0.00003 0.00000 0.00013 0.00013 1.96234 A34 1.87423 0.00000 0.00000 -0.00001 -0.00001 1.87423 A35 1.87505 -0.00002 0.00000 -0.00007 -0.00007 1.87498 A36 1.87928 -0.00001 0.00000 -0.00004 -0.00004 1.87924 A37 2.10201 0.00000 0.00000 0.00002 0.00002 2.10203 A38 2.13592 0.00000 0.00000 -0.00001 -0.00001 2.13591 A39 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06811 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12193 0.00000 0.00000 0.00001 0.00001 2.12193 A53 2.09015 0.00000 0.00000 -0.00001 -0.00001 2.09014 A54 2.07110 0.00000 0.00000 0.00000 0.00000 2.07110 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88401 -0.00001 0.00000 -0.00005 -0.00005 1.88396 A60 1.88284 -0.00001 0.00000 -0.00003 -0.00003 1.88281 D1 3.11866 -0.00029 0.00000 -0.00006 -0.00006 3.11860 D2 -0.02181 0.00029 0.00000 0.00005 0.00005 -0.02176 D3 0.00840 -0.00029 0.00000 -0.00007 -0.00007 0.00834 D4 -3.13206 0.00029 0.00000 0.00003 0.00003 -3.13203 D5 2.14671 -0.00004 0.00000 -0.00020 -0.00020 2.14651 D6 -2.06390 -0.00002 0.00000 -0.00007 -0.00007 -2.06397 D7 0.04052 -0.00003 0.00000 -0.00014 -0.00014 0.04037 D8 -1.02501 -0.00003 0.00000 -0.00013 -0.00013 -1.02515 D9 1.04757 0.00000 0.00000 -0.00001 -0.00001 1.04756 D10 -3.13121 -0.00002 0.00000 -0.00008 -0.00008 -3.13129 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87639 0.00055 0.00000 -0.00008 -0.00008 2.87631 D13 0.68787 0.00059 0.00000 0.00015 0.00015 0.68802 D14 1.74422 0.00052 0.00000 -0.00010 -0.00010 1.74413 D15 -0.26631 -0.00002 0.00000 -0.00017 -0.00017 -0.26648 D16 -2.45482 0.00002 0.00000 0.00005 0.00005 -2.45477 D17 0.96513 0.00008 0.00000 -0.00015 -0.00015 0.96497 D18 3.06222 0.00009 0.00000 -0.00012 -0.00012 3.06210 D19 -1.11368 0.00009 0.00000 -0.00009 -0.00009 -1.11378 D20 -1.06756 -0.00019 0.00000 -0.00010 -0.00010 -1.06766 D21 1.02953 -0.00018 0.00000 -0.00006 -0.00006 1.02947 D22 3.13682 -0.00017 0.00000 -0.00004 -0.00004 3.13678 D23 -3.06197 0.00007 0.00000 0.00007 0.00007 -3.06191 D24 -0.96488 0.00007 0.00000 0.00010 0.00010 -0.96478 D25 1.14240 0.00008 0.00000 0.00013 0.00013 1.14253 D26 1.04135 0.00011 0.00000 -0.00011 -0.00011 1.04124 D27 -1.09974 0.00011 0.00000 -0.00012 -0.00012 -1.09986 D28 3.13234 0.00011 0.00000 -0.00010 -0.00010 3.13224 D29 -3.13866 -0.00022 0.00000 -0.00009 -0.00009 -3.13875 D30 1.00343 -0.00022 0.00000 -0.00010 -0.00010 1.00332 D31 -1.04768 -0.00021 0.00000 -0.00008 -0.00008 -1.04776 D32 -1.14370 0.00000 0.00000 -0.00028 -0.00028 -1.14398 D33 2.99839 -0.00001 0.00000 -0.00029 -0.00029 2.99810 D34 0.94728 0.00000 0.00000 -0.00027 -0.00027 0.94701 D35 -3.09091 -0.00008 0.00000 -0.00035 -0.00035 -3.09126 D36 -1.00583 -0.00008 0.00000 -0.00035 -0.00035 -1.00618 D37 1.08159 -0.00008 0.00000 -0.00034 -0.00034 1.08125 D38 -0.91118 -0.00006 0.00000 -0.00025 -0.00025 -0.91143 D39 1.17389 -0.00005 0.00000 -0.00024 -0.00024 1.17365 D40 -3.02186 -0.00005 0.00000 -0.00024 -0.00024 -3.02210 D41 1.13199 -0.00007 0.00000 -0.00033 -0.00033 1.13166 D42 -3.06612 -0.00007 0.00000 -0.00033 -0.00033 -3.06645 D43 -0.97870 -0.00007 0.00000 -0.00032 -0.00032 -0.97902 D44 -2.91060 0.00003 0.00000 0.00015 0.00015 -2.91044 D45 -0.83146 0.00003 0.00000 0.00013 0.00013 -0.83133 D46 1.29000 0.00003 0.00000 0.00014 0.00014 1.29014 D47 1.22565 0.00003 0.00000 0.00013 0.00013 1.22578 D48 -2.97840 0.00002 0.00000 0.00011 0.00011 -2.97829 D49 -0.85693 0.00003 0.00000 0.00012 0.00012 -0.85681 D50 -0.85433 0.00003 0.00000 0.00015 0.00015 -0.85417 D51 1.22481 0.00003 0.00000 0.00013 0.00013 1.22494 D52 -2.93691 0.00003 0.00000 0.00014 0.00014 -2.93677 D53 1.23335 -0.00004 0.00000 -0.00019 -0.00019 1.23316 D54 -1.90703 -0.00005 0.00000 -0.00022 -0.00022 -1.90725 D55 -2.96069 -0.00005 0.00000 -0.00021 -0.00021 -2.96090 D56 0.18211 -0.00005 0.00000 -0.00024 -0.00024 0.18187 D57 -0.88943 -0.00006 0.00000 -0.00029 -0.00029 -0.88972 D58 2.25337 -0.00007 0.00000 -0.00032 -0.00032 2.25305 D59 -3.13750 -0.00001 0.00000 -0.00003 -0.00003 -3.13753 D60 0.00698 -0.00001 0.00000 -0.00003 -0.00003 0.00696 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13965 0.00001 0.00000 0.00003 0.00003 3.13968 D64 -0.00559 0.00001 0.00000 0.00004 0.00004 -0.00555 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13718 0.00000 0.00000 0.00001 0.00001 3.13719 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D70 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13885 0.00000 0.00000 0.00000 0.00000 -3.13886 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00116 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13963 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D81 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D82 0.00116 0.00000 0.00000 -0.00001 -0.00001 0.00115 Item Value Threshold Converged? Maximum Force 0.011232 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029048 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.682455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367892 0.688899 0.313209 2 6 0 0.447462 -0.184750 0.951958 3 6 0 1.525796 0.092030 1.986619 4 1 0 2.431302 0.432753 1.456042 5 6 0 1.912739 -1.229914 2.693473 6 1 0 2.216258 -1.988614 1.960166 7 1 0 2.743796 -1.091031 3.391694 8 1 0 1.067460 -1.644993 3.256551 9 14 0 1.136544 1.444351 3.301403 10 6 0 -0.406645 0.964015 4.285967 11 1 0 -0.677976 1.743842 5.007208 12 1 0 -1.256267 0.824105 3.608004 13 1 0 -0.273440 0.028323 4.840917 14 6 0 0.891786 3.170625 2.548729 15 1 0 0.910552 3.923294 3.346160 16 1 0 1.684477 3.428258 1.836325 17 1 0 -0.067046 3.267647 2.028608 18 6 0 2.639723 1.558025 4.455636 19 6 0 3.852199 2.108521 3.996200 20 6 0 4.973683 2.199901 4.821284 21 6 0 4.909557 1.742109 6.138963 22 6 0 3.720095 1.194951 6.620901 23 6 0 2.603181 1.105210 5.786807 24 1 0 1.686927 0.676522 6.186168 25 1 0 3.660593 0.838386 7.646393 26 1 0 5.780715 1.813128 6.785334 27 1 0 5.896109 2.629613 4.438143 28 1 0 3.927449 2.477628 2.974578 29 6 0 -1.388449 0.300990 -0.721731 30 1 0 -2.396118 0.633527 -0.436753 31 1 0 -1.170758 0.765109 -1.693783 32 1 0 -1.419681 -0.784513 -0.866786 33 1 0 -0.288650 1.756054 0.517266 34 1 0 0.328392 -1.243372 0.699761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596653 1.519847 0.000000 4 H 3.034331 2.137998 1.103424 0.000000 5 C 3.814286 2.504452 1.548194 2.136494 0.000000 6 H 4.069321 2.720119 2.192377 2.482620 1.097947 7 H 4.725232 3.470851 2.203949 2.483207 1.094284 8 H 4.021262 2.797830 2.200011 3.069027 1.097198 9 Si 3.429772 2.940866 1.925862 2.470847 2.850219 10 C 3.982461 3.628330 3.127570 4.042853 3.567759 11 H 4.821066 4.629377 4.087671 4.898709 4.572570 12 H 3.415138 3.312863 3.302227 4.287454 3.885609 13 H 4.576617 3.960947 3.374660 4.351618 3.312711 14 C 3.569776 3.742412 3.193068 3.325661 4.519739 15 H 4.614598 4.777309 4.111625 4.250776 5.290173 16 H 3.746490 3.919967 3.343379 3.110532 4.741875 17 H 3.111759 3.652799 3.552950 3.821806 4.958795 18 C 5.192382 4.485425 3.079939 3.210489 3.377326 19 C 5.778314 5.110649 3.676520 3.358504 4.074770 20 C 7.151103 6.414430 4.936230 4.572894 5.065628 21 C 7.930960 7.108312 5.604869 5.457646 5.448417 22 C 7.533571 6.689590 5.244802 5.377518 4.956935 23 C 6.241863 5.448567 4.077833 4.386030 3.936779 24 H 6.222064 5.447478 4.243089 4.794539 3.985525 25 H 8.368191 7.495764 6.094871 6.324250 5.644845 26 H 8.997647 8.152507 6.640345 6.444017 6.400365 27 H 7.747203 7.054210 5.616843 5.071883 5.814384 28 H 5.360260 4.825925 3.526340 2.953967 4.228941 29 C 1.504364 2.531353 3.983924 4.398927 4.990504 30 H 2.163148 3.268646 4.641914 5.189121 5.642426 31 H 2.162966 3.243581 4.611919 4.796530 5.721546 32 H 2.160925 2.674654 4.193577 4.659114 4.896821 33 H 1.089375 2.120740 2.867087 3.167107 4.300929 34 H 2.089954 1.094742 2.207504 2.793490 2.546609 6 7 8 9 10 6 H 0.000000 7 H 1.770091 0.000000 8 H 1.765907 1.770661 0.000000 9 Si 3.840565 3.003260 3.090441 0.000000 10 C 4.583338 3.866293 3.168533 1.892492 0.000000 11 H 5.620701 4.728098 4.194704 2.508376 1.096329 12 H 4.762897 4.440162 3.408763 2.490834 1.095932 13 H 4.308754 3.529436 2.666123 2.522557 1.096007 14 C 5.358953 4.722525 4.870528 1.899065 3.094035 15 H 6.210998 5.339130 5.571217 2.489625 3.372770 16 H 5.444321 4.895436 5.304302 2.526375 4.055371 17 H 5.731182 5.362547 5.189314 2.528447 3.243104 18 C 4.357217 2.856624 3.764192 1.898611 3.108376 19 C 4.858832 3.439638 4.731883 2.880737 4.419458 20 C 5.773477 4.224494 5.700015 4.195775 5.546342 21 C 6.215665 4.501631 5.877284 4.730331 5.683400 22 C 5.841152 4.075126 5.140097 4.213787 4.747128 23 C 4.936054 3.252662 4.040328 2.905731 3.366231 24 H 5.024164 3.471354 3.788908 3.035515 2.841911 25 H 6.512389 4.760843 5.671175 5.061319 5.277374 26 H 7.102171 5.401278 6.828300 5.817396 6.726905 27 H 6.403880 4.987516 6.556238 5.034926 6.520896 28 H 4.889225 3.782901 5.025440 2.993931 4.774425 29 C 5.042695 5.994451 5.064096 4.885537 5.145929 30 H 5.821929 6.637004 5.552344 5.206818 5.135301 31 H 5.692646 6.680649 5.943401 5.544087 6.031654 32 H 4.760418 5.963485 4.891647 5.373632 5.534841 33 H 4.730651 5.056081 4.572727 3.143208 3.852838 34 H 2.389151 3.619929 2.691597 3.826944 4.274776 11 12 13 14 15 11 H 0.000000 12 H 1.771470 0.000000 13 H 1.770397 1.766151 0.000000 14 C 3.247150 3.352962 4.060288 0.000000 15 H 3.167415 3.790599 4.336696 1.096703 0.000000 16 H 4.298016 4.309111 4.941717 1.096473 1.767377 17 H 3.401070 3.143190 4.294753 1.095125 1.766781 18 C 3.368366 4.054117 3.312847 3.048287 3.132964 19 C 4.655923 5.281746 4.696985 3.462265 3.516993 20 C 5.673078 6.494393 5.678771 4.771655 4.653505 21 C 5.701000 6.727992 5.611190 5.574308 5.343160 22 C 4.716812 5.829172 4.525228 5.337152 5.105028 23 C 3.432436 4.440894 3.213930 4.204754 4.094306 24 H 2.849893 3.915495 2.464326 4.481491 4.382914 25 H 5.158327 6.362728 4.899339 6.252344 5.964175 26 H 6.699345 7.784132 6.604474 6.610086 6.324492 27 H 6.657854 7.423306 6.707628 5.376413 5.265151 28 H 5.087236 5.477799 5.208626 3.142744 3.365960 29 C 5.950407 4.363225 5.679846 4.912249 5.912210 30 H 5.815627 4.206619 5.720650 5.114713 6.005586 31 H 6.789995 5.302805 6.637043 5.295235 6.301350 32 H 6.437897 4.757952 5.878133 5.714171 6.733673 33 H 4.506806 3.370085 4.656097 2.742496 3.760007 34 H 5.337632 3.904290 4.373623 4.818658 5.834104 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357239 4.017446 0.000000 19 C 3.332534 4.536020 1.408625 0.000000 20 C 4.608439 5.860722 2.448075 1.395292 0.000000 21 C 5.635328 6.632410 2.831893 2.417374 1.396411 22 C 5.658936 6.302988 2.446916 2.782286 2.412474 23 C 4.674063 5.092181 1.406553 2.402696 2.783858 24 H 5.147154 5.203428 2.163241 3.396319 3.871222 25 H 6.661033 7.166318 3.426512 3.869607 3.399878 26 H 6.624235 7.677133 3.918979 3.403777 2.158330 27 H 5.014492 6.463138 3.428214 2.155091 1.087345 28 H 2.688910 4.180308 2.167357 1.088859 2.140574 29 C 5.076055 4.255764 6.679180 7.279453 8.649139 30 H 5.443222 4.294318 7.081657 7.801804 9.187733 31 H 5.263687 4.619207 7.277626 7.707838 9.069668 32 H 5.889826 5.160710 7.091857 7.733757 9.062890 33 H 2.903345 2.148995 4.911756 5.419764 6.812761 34 H 4.995485 4.719269 5.224622 5.875279 7.100831 21 22 23 24 25 21 C 0.000000 22 C 1.395159 0.000000 23 C 2.418476 1.396876 0.000000 24 H 3.394562 2.142786 1.087559 0.000000 25 H 2.156147 1.087342 2.155778 2.460450 0.000000 26 H 1.087086 2.157623 3.405132 4.290684 2.487259 27 H 2.157252 3.399665 3.871185 4.958565 4.301033 28 H 3.393943 3.870907 3.397917 4.310247 4.958243 29 C 9.423950 8.989473 7.677301 7.570867 9.788111 30 H 9.891506 9.355947 7.996760 7.780501 10.102622 31 H 9.963768 9.656044 8.385554 8.382592 10.515998 32 H 9.773617 9.295216 8.001548 7.844094 10.045756 33 H 7.656698 7.323881 6.046018 6.099569 8.201407 34 H 7.712657 7.246306 6.047192 5.969277 7.980787 26 27 28 29 30 26 H 0.000000 27 H 2.487824 0.000000 28 H 4.289290 2.457792 0.000000 29 C 10.489971 9.225593 6.830756 0.000000 30 H 10.973176 9.823950 7.417910 1.098722 0.000000 31 H 11.014388 9.540309 7.121660 1.098945 1.760382 32 H 10.823511 9.660192 7.347751 1.095597 1.774597 33 H 8.725200 7.374796 4.933005 2.204968 2.571311 34 H 8.723773 7.744351 5.654541 2.711685 3.498196 31 32 33 34 31 H 0.000000 32 H 1.774039 0.000000 33 H 2.578532 3.106334 0.000000 34 H 3.465617 2.391733 3.067670 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2647550 0.3019757 0.2979934 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5687322784 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936970458 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011312065 -0.011113215 0.007120138 2 6 -0.011986539 0.011397237 -0.006470464 3 6 0.000494646 -0.001300707 -0.001232584 4 1 -0.000455742 0.001403778 0.000063141 5 6 -0.000111562 -0.000063880 -0.000108102 6 1 0.000004158 -0.000021602 -0.000010855 7 1 -0.000003045 0.000052871 -0.000052399 8 1 0.000021527 0.000021068 -0.000003400 9 14 -0.000158498 0.000093876 -0.000030886 10 6 -0.000026305 -0.000035620 -0.000054058 11 1 0.000071809 -0.000048066 0.000080141 12 1 0.000013721 0.000093696 -0.000001908 13 1 -0.000035173 -0.000064014 -0.000072731 14 6 -0.000001783 -0.000039361 -0.000040056 15 1 0.000043376 -0.000008112 -0.000000728 16 1 -0.000022145 -0.000013410 -0.000031280 17 1 -0.000025226 -0.000023720 0.000029990 18 6 -0.000025565 0.000007316 0.000026149 19 6 0.000024562 -0.000058855 -0.000023256 20 6 0.000000447 0.000008298 0.000000036 21 6 0.000003784 0.000002071 0.000002730 22 6 -0.000004111 0.000000459 0.000006990 23 6 -0.000033558 0.000070701 0.000035075 24 1 0.000001735 -0.000010250 -0.000003896 25 1 -0.000001121 -0.000002777 0.000000083 26 1 -0.000001918 0.000001405 0.000001686 27 1 -0.000002499 0.000003556 0.000002713 28 1 -0.000001102 0.000002011 -0.000000283 29 6 0.000828752 -0.000565373 0.000722265 30 1 0.000026634 0.000012055 0.000121132 31 1 0.000085504 0.000062765 0.000013752 32 1 -0.000030343 0.000000467 -0.000069490 33 1 0.000461413 -0.000579523 0.000303916 34 1 -0.000467899 0.000714858 -0.000323562 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986539 RMS 0.002478159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019359104 RMS 0.001477712 Search for a local minimum. Step number 150 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847145 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05862 -0.00048 0.00000 -0.00123 -0.00123 2.05739 R4 2.87209 -0.00111 0.00000 -0.00287 -0.00287 2.86922 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92566 -0.00009 0.00000 -0.00023 -0.00023 2.92544 R8 3.63935 -0.00004 0.00000 -0.00011 -0.00011 3.63925 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06790 -0.00003 0.00000 -0.00008 -0.00008 2.06782 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57629 -0.00004 0.00000 -0.00009 -0.00009 3.57620 R13 3.58871 -0.00006 0.00000 -0.00015 -0.00015 3.58857 R14 3.58785 0.00000 0.00000 0.00001 0.00001 3.58786 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R16 2.07101 -0.00002 0.00000 -0.00006 -0.00006 2.07095 R17 2.07115 0.00001 0.00000 0.00003 0.00003 2.07118 R18 2.07247 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R19 2.07203 0.00000 0.00000 0.00001 0.00001 2.07205 R20 2.06949 0.00000 0.00000 0.00001 0.00001 2.06950 R21 2.66191 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65800 0.00001 0.00000 0.00002 0.00002 2.65802 R23 2.63672 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05764 0.00000 0.00000 0.00001 0.00001 2.05765 R25 2.63883 0.00001 0.00000 0.00001 0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07628 0.00001 0.00000 0.00003 0.00003 2.07632 R33 2.07671 0.00003 0.00000 0.00008 0.00008 2.07678 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17276 -0.00082 0.00000 -0.00212 -0.00212 2.17063 A2 2.09385 -0.00025 0.00000 -0.00064 -0.00064 2.09321 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25290 -0.00047 0.00000 -0.00122 -0.00122 2.25167 A5 2.03693 -0.00051 0.00000 -0.00131 -0.00131 2.03562 A6 1.99336 0.00098 0.00000 0.00253 0.00253 1.99589 A7 1.88718 0.00007 0.00000 0.00016 0.00016 1.88734 A8 1.90990 0.00004 0.00000 -0.00026 -0.00026 1.90965 A9 2.03670 -0.00025 0.00000 -0.00034 -0.00034 2.03636 A10 1.85261 0.00038 0.00000 -0.00001 -0.00001 1.85260 A11 1.85179 -0.00038 0.00000 -0.00007 -0.00007 1.85172 A12 1.91600 0.00020 0.00000 0.00054 0.00054 1.91654 A13 1.93284 0.00003 0.00000 0.00008 0.00008 1.93293 A14 1.95278 -0.00009 0.00000 -0.00024 -0.00024 1.95253 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94421 A16 1.87959 0.00002 0.00000 0.00006 0.00006 1.87965 A17 1.86953 0.00000 0.00000 -0.00001 -0.00001 1.86953 A18 1.88141 0.00004 0.00000 0.00010 0.00010 1.88151 A19 1.91959 0.00002 0.00000 0.00004 0.00004 1.91963 A20 1.97552 -0.00006 0.00000 -0.00016 -0.00016 1.97536 A21 1.87240 0.00001 0.00000 0.00003 0.00003 1.87244 A22 1.90903 0.00003 0.00000 0.00007 0.00007 1.90910 A23 1.92252 -0.00002 0.00000 -0.00005 -0.00005 1.92247 A24 1.86352 0.00002 0.00000 0.00006 0.00006 1.86359 A25 1.94285 -0.00001 0.00000 -0.00002 -0.00002 1.94283 A26 1.92062 -0.00004 0.00000 -0.00011 -0.00011 1.92051 A27 1.96168 0.00001 0.00000 0.00003 0.00003 1.96171 A28 1.88169 0.00003 0.00000 0.00007 0.00007 1.88176 A29 1.87993 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87388 0.00001 0.00000 0.00003 0.00003 1.87391 A31 1.91078 0.00000 0.00000 -0.00001 -0.00001 1.91077 A32 1.95835 0.00001 0.00000 0.00002 0.00002 1.95837 A33 1.96234 -0.00005 0.00000 -0.00012 -0.00012 1.96222 A34 1.87423 0.00000 0.00000 0.00000 0.00000 1.87423 A35 1.87498 0.00003 0.00000 0.00007 0.00007 1.87505 A36 1.87924 0.00001 0.00000 0.00004 0.00004 1.87927 A37 2.10203 0.00000 0.00000 -0.00001 -0.00001 2.10202 A38 2.13591 0.00000 0.00000 0.00000 0.00000 2.13591 A39 2.04525 0.00000 0.00000 0.00001 0.00001 2.04526 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12193 0.00000 0.00000 -0.00001 -0.00001 2.12193 A53 2.09014 0.00000 0.00000 0.00000 0.00000 2.09015 A54 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88396 0.00002 0.00000 0.00005 0.00005 1.88401 A60 1.88281 0.00001 0.00000 0.00003 0.00003 1.88284 D1 3.11860 -0.00026 0.00000 0.00005 0.00005 3.11865 D2 -0.02176 0.00028 0.00000 -0.00001 -0.00001 -0.02177 D3 0.00834 -0.00027 0.00000 0.00003 0.00003 0.00837 D4 -3.13203 0.00027 0.00000 -0.00003 -0.00003 -3.13206 D5 2.14651 0.00001 0.00000 0.00002 0.00002 2.14653 D6 -2.06397 -0.00004 0.00000 -0.00011 -0.00011 -2.06408 D7 0.04037 -0.00001 0.00000 -0.00003 -0.00003 0.04034 D8 -1.02515 -0.00001 0.00000 -0.00002 -0.00002 -1.02517 D9 1.04756 -0.00006 0.00000 -0.00014 -0.00014 1.04741 D10 -3.13129 -0.00003 0.00000 -0.00007 -0.00007 -3.13136 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87631 0.00059 0.00000 0.00006 0.00006 2.87637 D13 0.68802 0.00049 0.00000 -0.00019 -0.00019 0.68783 D14 1.74413 0.00056 0.00000 0.00006 0.00006 1.74418 D15 -0.26648 0.00006 0.00000 0.00012 0.00012 -0.26637 D16 -2.45477 -0.00004 0.00000 -0.00014 -0.00014 -2.45491 D17 0.96497 0.00015 0.00000 0.00010 0.00010 0.96507 D18 3.06210 0.00014 0.00000 0.00007 0.00007 3.06216 D19 -1.11378 0.00013 0.00000 0.00004 0.00004 -1.11374 D20 -1.06766 -0.00015 0.00000 0.00004 0.00004 -1.06762 D21 1.02947 -0.00016 0.00000 0.00001 0.00001 1.02948 D22 3.13678 -0.00017 0.00000 -0.00002 -0.00002 3.13676 D23 -3.06191 0.00000 0.00000 -0.00013 -0.00013 -3.06204 D24 -0.96478 -0.00001 0.00000 -0.00016 -0.00016 -0.96494 D25 1.14253 -0.00002 0.00000 -0.00019 -0.00019 1.14234 D26 1.04124 0.00011 0.00000 -0.00008 -0.00008 1.04117 D27 -1.09986 0.00010 0.00000 -0.00008 -0.00008 -1.09995 D28 3.13224 0.00010 0.00000 -0.00009 -0.00009 3.13215 D29 -3.13875 -0.00025 0.00000 -0.00013 -0.00013 -3.13889 D30 1.00332 -0.00025 0.00000 -0.00014 -0.00014 1.00318 D31 -1.04776 -0.00025 0.00000 -0.00015 -0.00015 -1.04791 D32 -1.14398 0.00009 0.00000 0.00008 0.00008 -1.14390 D33 2.99810 0.00008 0.00000 0.00007 0.00007 2.99817 D34 0.94701 0.00008 0.00000 0.00006 0.00006 0.94707 D35 -3.09126 -0.00005 0.00000 -0.00012 -0.00012 -3.09138 D36 -1.00618 -0.00004 0.00000 -0.00011 -0.00011 -1.00629 D37 1.08125 -0.00005 0.00000 -0.00012 -0.00012 1.08113 D38 -0.91143 -0.00009 0.00000 -0.00025 -0.00025 -0.91167 D39 1.17365 -0.00009 0.00000 -0.00024 -0.00024 1.17341 D40 -3.02210 -0.00010 0.00000 -0.00025 -0.00025 -3.02235 D41 1.13166 -0.00006 0.00000 -0.00015 -0.00015 1.13151 D42 -3.06645 -0.00006 0.00000 -0.00014 -0.00014 -3.06659 D43 -0.97902 -0.00006 0.00000 -0.00015 -0.00015 -0.97917 D44 -2.91044 0.00002 0.00000 0.00006 0.00006 -2.91038 D45 -0.83133 0.00003 0.00000 0.00008 0.00008 -0.83125 D46 1.29014 0.00002 0.00000 0.00005 0.00005 1.29020 D47 1.22578 0.00003 0.00000 0.00007 0.00007 1.22585 D48 -2.97829 0.00003 0.00000 0.00009 0.00009 -2.97820 D49 -0.85681 0.00002 0.00000 0.00006 0.00006 -0.85675 D50 -0.85417 0.00002 0.00000 0.00005 0.00005 -0.85412 D51 1.22494 0.00003 0.00000 0.00007 0.00007 1.22501 D52 -2.93677 0.00002 0.00000 0.00004 0.00004 -2.93673 D53 1.23316 -0.00008 0.00000 -0.00020 -0.00020 1.23297 D54 -1.90725 -0.00008 0.00000 -0.00021 -0.00021 -1.90746 D55 -2.96090 -0.00006 0.00000 -0.00016 -0.00016 -2.96106 D56 0.18187 -0.00007 0.00000 -0.00017 -0.00017 0.18170 D57 -0.88972 -0.00002 0.00000 -0.00006 -0.00006 -0.88978 D58 2.25305 -0.00003 0.00000 -0.00007 -0.00007 2.25298 D59 -3.13753 -0.00001 0.00000 -0.00002 -0.00002 -3.13754 D60 0.00696 -0.00001 0.00000 -0.00001 -0.00001 0.00694 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13968 0.00001 0.00000 0.00002 0.00002 3.13969 D64 -0.00555 0.00001 0.00000 0.00002 0.00002 -0.00553 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13719 0.00000 0.00000 0.00001 0.00001 3.13719 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13604 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13964 D81 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D82 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 Item Value Threshold Converged? Maximum Force 0.019359 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028944 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.260511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355152 0.680982 0.325862 2 6 0 0.443480 -0.178253 0.949530 3 6 0 1.521647 0.096063 1.982789 4 1 0 2.427111 0.436997 1.452199 5 6 0 1.908005 -1.227258 2.687121 6 1 0 2.210552 -1.985018 1.952398 7 1 0 2.739579 -1.089921 3.384969 8 1 0 1.062807 -1.642638 3.250038 9 14 0 1.133760 1.447021 3.299295 10 6 0 -0.409302 0.966551 4.283901 11 1 0 -0.679750 1.745672 5.006243 12 1 0 -1.259224 0.828124 3.606058 13 1 0 -0.276555 0.030053 4.837628 14 6 0 0.889865 3.174161 2.548523 15 1 0 0.909463 3.925985 3.346716 16 1 0 1.682423 3.432012 1.836040 17 1 0 -0.069145 3.272233 2.028914 18 6 0 2.637421 1.558407 4.453130 19 6 0 3.850149 2.108490 3.993828 20 6 0 4.971984 2.198224 4.818619 21 6 0 4.907976 1.739146 6.135863 22 6 0 3.718273 1.192359 6.617666 23 6 0 2.601000 1.104268 5.783866 24 1 0 1.684573 0.675837 6.183104 25 1 0 3.658868 0.834802 7.642818 26 1 0 5.779407 1.808881 6.782005 27 1 0 5.894590 2.627652 4.435595 28 1 0 3.925316 2.478576 2.972551 29 6 0 -1.375401 0.294278 -0.707783 30 1 0 -2.382720 0.626832 -0.421524 31 1 0 -1.158033 0.759431 -1.679458 32 1 0 -1.407061 -0.791069 -0.854009 33 1 0 -0.273614 1.746784 0.532583 34 1 0 0.321581 -1.235035 0.694334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570975 1.518327 0.000000 4 H 3.011503 2.136820 1.103461 0.000000 5 C 3.786661 2.502891 1.548075 2.136410 0.000000 6 H 4.041784 2.718950 2.192353 2.482590 1.097976 7 H 4.698041 3.469088 2.203639 2.482884 1.094244 8 H 3.995075 2.796484 2.199895 3.068947 1.097168 9 Si 3.412474 2.939285 1.925807 2.470763 2.850611 10 C 3.968696 3.627099 3.127528 4.042797 3.568252 11 H 4.810913 4.628180 4.087619 4.898617 4.573087 12 H 3.405683 3.311969 3.302144 4.287325 3.885921 13 H 4.559157 3.959690 3.374610 4.351614 3.313279 14 C 3.564580 3.740952 3.192787 3.325225 4.519769 15 H 4.610299 4.775816 4.111371 4.250353 5.290376 16 H 3.741725 3.918532 3.343043 3.109985 4.741732 17 H 3.113963 3.651535 3.552577 3.821317 4.958607 18 C 5.172978 4.483813 3.079933 3.210511 3.377983 19 C 5.759888 5.109044 3.676419 3.358393 4.075122 20 C 7.131989 6.412865 4.936176 4.572864 5.066081 21 C 7.910520 7.106771 5.604906 5.457746 5.449147 22 C 7.512729 6.688095 5.244913 5.377707 4.957904 23 C 6.221560 5.447069 4.077949 4.386209 3.937777 24 H 6.202240 5.446107 4.243269 4.794776 3.986677 25 H 8.347087 7.494338 6.095029 6.324495 5.645932 26 H 8.977012 8.150987 6.640387 6.444129 6.401092 27 H 7.729082 7.052684 5.616746 5.071788 5.814667 28 H 5.344035 4.824369 3.526134 2.953664 4.228973 29 C 1.502954 2.505654 3.958707 4.375499 4.961976 30 H 2.161609 3.242740 4.615899 5.165400 5.613524 31 H 2.161500 3.218024 4.586153 4.771216 5.693377 32 H 2.159987 2.655711 4.172740 4.639786 4.870269 33 H 1.088721 2.096148 2.837418 3.139292 4.271583 34 H 2.065154 1.093970 2.207283 2.793440 2.547155 6 7 8 9 10 6 H 0.000000 7 H 1.770121 0.000000 8 H 1.765903 1.770669 0.000000 9 Si 3.840899 3.003676 3.090866 0.000000 10 C 4.583809 3.866860 3.169203 1.892444 0.000000 11 H 5.621198 4.728734 4.195403 2.508323 1.096335 12 H 4.763162 4.440518 3.409288 2.490684 1.095901 13 H 4.309381 3.530103 2.666876 2.522549 1.096021 14 C 5.358797 4.722655 4.870686 1.898988 3.094013 15 H 6.211032 5.339485 5.571574 2.489543 3.372790 16 H 5.443957 4.895369 5.304280 2.526328 4.055347 17 H 5.730756 5.362481 5.189260 2.528290 3.242969 18 C 4.357952 2.857454 3.764775 1.898615 3.108288 19 C 4.859272 3.440044 4.732173 2.880744 4.419400 20 C 5.774101 4.225030 5.700380 4.195785 5.546277 21 C 6.216661 4.502553 5.877906 4.730344 5.683319 22 C 5.842403 4.076392 5.140976 4.213804 4.747034 23 C 4.937234 3.253978 4.041264 2.905747 3.366123 24 H 5.025503 3.472823 3.790093 3.035535 2.841795 25 H 6.513822 4.762240 5.672192 5.061341 5.277281 26 H 7.103204 5.402172 6.828916 5.817409 6.726825 27 H 6.404306 4.987811 6.556452 5.034935 6.520838 28 H 4.889253 3.782886 5.025471 2.993935 4.774387 29 C 5.013065 5.966548 5.035956 4.866352 5.128568 30 H 5.792705 6.608675 5.522909 5.184867 5.113787 31 H 5.663016 6.652812 5.916249 5.523865 6.013747 32 H 4.731655 5.937413 4.865040 5.358615 5.521129 33 H 4.702479 5.026165 4.545191 3.118535 3.834001 34 H 2.390275 3.620399 2.692058 3.826079 4.273892 11 12 13 14 15 11 H 0.000000 12 H 1.771497 0.000000 13 H 1.770408 1.766160 0.000000 14 C 3.247254 3.352738 4.060289 0.000000 15 H 3.167553 3.790409 4.336789 1.096694 0.000000 16 H 4.298115 4.308883 4.941705 1.096479 1.767377 17 H 3.401134 3.142823 4.294604 1.095131 1.766824 18 C 3.368178 4.053971 3.312847 3.048301 3.132957 19 C 4.655814 5.281609 4.696976 3.462346 3.517055 20 C 5.672928 6.494261 5.678775 4.771738 4.653573 21 C 5.700769 6.727869 5.611218 5.574360 5.343193 22 C 4.716508 5.829058 4.525278 5.337167 5.105021 23 C 3.432116 4.440769 3.213973 4.204745 4.094275 24 H 2.849486 3.915392 2.464420 4.481446 4.382848 25 H 5.157986 6.362633 4.899415 6.252345 5.964154 26 H 6.699107 7.784012 6.604506 6.610142 6.324531 27 H 6.657738 7.423172 6.707621 5.376521 5.265247 28 H 5.087208 5.477661 5.208598 3.142865 3.366061 29 C 5.936377 4.348300 5.659405 4.901907 5.903293 30 H 5.797634 4.186190 5.696557 5.100969 5.993540 31 H 6.774956 5.286931 6.616752 5.282105 6.289995 32 H 6.427020 4.747193 5.860633 5.707551 6.727777 33 H 4.492058 3.355833 4.634715 2.730404 3.750725 34 H 5.336650 3.903038 4.373225 4.816842 5.832398 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357317 4.017402 0.000000 19 C 3.332686 4.536083 1.408637 0.000000 20 C 4.608603 5.860796 2.448088 1.395295 0.000000 21 C 5.635465 6.632429 2.831903 2.417381 1.396418 22 C 5.659035 6.302940 2.446927 2.782304 2.412494 23 C 4.674132 5.092093 1.406566 2.402722 2.783884 24 H 5.147181 5.203277 2.163252 3.396343 3.871247 25 H 6.661119 7.166245 3.426524 3.869625 3.399896 26 H 6.624380 7.677163 3.918989 3.403783 2.158334 27 H 5.014682 6.463260 3.428227 2.155093 1.087344 28 H 2.689102 4.180438 2.167371 1.088862 2.140579 29 C 5.066231 4.250180 6.658513 7.259675 8.628756 30 H 5.430563 4.284323 7.059172 7.780701 9.166245 31 H 5.250676 4.609976 7.256202 7.686873 9.048328 32 H 5.883509 5.158652 7.074150 7.716684 9.044711 33 H 2.892244 2.146581 4.886748 5.395968 6.788977 34 H 4.993666 4.716909 5.224460 5.875084 7.100932 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418493 1.396883 0.000000 24 H 3.394581 2.142796 1.087558 0.000000 25 H 2.156158 1.087342 2.155783 2.460463 0.000000 26 H 1.087086 2.157633 3.405148 4.290704 2.487270 27 H 2.157258 3.399685 3.871211 4.958590 4.301051 28 H 3.393954 3.870928 3.397945 4.310272 4.958264 29 C 9.402338 8.967401 7.655675 7.549395 9.765684 30 H 9.868679 9.332317 7.973223 7.756700 10.078574 31 H 9.941607 9.633694 8.363639 8.361058 10.493477 32 H 9.753973 9.275180 7.982370 7.825022 10.025127 33 H 7.631886 7.298684 6.020981 6.075345 8.176281 34 H 7.713041 7.246766 6.047431 5.969571 7.981424 26 27 28 29 30 26 H 0.000000 27 H 2.487829 0.000000 28 H 4.289299 2.457797 0.000000 29 C 10.468153 9.206071 6.812754 0.000000 30 H 10.950269 9.803507 7.398650 1.098739 0.000000 31 H 10.992078 9.519644 7.101907 1.098985 1.760636 32 H 10.803415 9.642701 7.332624 1.095611 1.774654 33 H 8.700472 7.352291 4.911209 2.205043 2.571564 34 H 8.724278 7.744405 5.654032 2.680388 3.467699 31 32 33 34 31 H 0.000000 32 H 1.774101 0.000000 33 H 2.578795 3.106128 0.000000 34 H 3.435410 2.362769 3.044940 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2655337 0.3029325 0.2989459 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6595040223 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000291 -0.000738 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937196308 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005028492 0.006689804 -0.005764874 2 6 0.004368689 -0.006535412 0.006399819 3 6 0.001545545 -0.001726391 -0.000348435 4 1 -0.000468096 0.001337968 0.000088721 5 6 0.000115534 0.000053752 0.000059201 6 1 -0.000015541 0.000009519 -0.000000539 7 1 0.000017431 -0.000032169 0.000013268 8 1 -0.000001132 -0.000003460 0.000013064 9 14 0.000059107 -0.000049728 0.000026404 10 6 -0.000015549 -0.000021628 -0.000035182 11 1 0.000051208 -0.000054014 0.000069780 12 1 -0.000046567 0.000095829 0.000017051 13 1 -0.000032243 -0.000055740 -0.000091290 14 6 -0.000025144 0.000006265 -0.000005742 15 1 0.000038151 0.000010445 -0.000003319 16 1 -0.000028269 -0.000019228 -0.000028875 17 1 -0.000017535 0.000032658 0.000040465 18 6 -0.000030422 0.000023157 0.000039668 19 6 0.000014749 -0.000057730 -0.000014662 20 6 -0.000005060 0.000003733 0.000004739 21 6 -0.000005097 -0.000000573 0.000001060 22 6 -0.000000260 0.000002283 -0.000001537 23 6 -0.000023484 0.000080072 0.000022155 24 1 0.000001689 -0.000010654 -0.000002916 25 1 -0.000000494 -0.000003043 0.000000311 26 1 -0.000002015 0.000001338 0.000002210 27 1 -0.000001988 0.000003270 0.000002875 28 1 -0.000001075 -0.000000078 0.000002180 29 6 -0.000486133 0.000328394 -0.000412493 30 1 -0.000019677 -0.000041776 -0.000054084 31 1 -0.000068757 -0.000002562 0.000000675 32 1 0.000048675 0.000003950 0.000009192 33 1 -0.000232021 0.000343144 -0.000211133 34 1 0.000294273 -0.000411394 0.000162243 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689804 RMS 0.001450649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011231556 RMS 0.000864092 Search for a local minimum. Step number 151 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845536 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05739 0.00028 0.00000 0.00124 0.00124 2.05862 R4 2.86922 0.00065 0.00000 0.00287 0.00287 2.87210 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92544 0.00005 0.00000 0.00022 0.00022 2.92566 R8 3.63925 0.00002 0.00000 0.00011 0.00011 3.63935 R9 2.07487 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06782 0.00002 0.00000 0.00008 0.00008 2.06790 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57620 0.00002 0.00000 0.00009 0.00009 3.57629 R13 3.58857 0.00003 0.00000 0.00015 0.00015 3.58872 R14 3.58786 0.00000 0.00000 -0.00001 -0.00001 3.58785 R15 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R16 2.07095 0.00001 0.00000 0.00006 0.00006 2.07101 R17 2.07118 -0.00001 0.00000 -0.00002 -0.00002 2.07116 R18 2.07245 0.00000 0.00000 0.00002 0.00002 2.07247 R19 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07203 R20 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06949 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65802 -0.00001 0.00000 -0.00003 -0.00003 2.65800 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63885 0.00000 0.00000 -0.00001 -0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R33 2.07678 -0.00002 0.00000 -0.00008 -0.00008 2.07670 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17063 0.00048 0.00000 0.00213 0.00213 2.17276 A2 2.09321 0.00014 0.00000 0.00064 0.00064 2.09385 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25167 0.00027 0.00000 0.00121 0.00121 2.25289 A5 2.03562 0.00029 0.00000 0.00131 0.00131 2.03693 A6 1.99589 -0.00057 0.00000 -0.00252 -0.00252 1.99336 A7 1.88734 -0.00003 0.00000 -0.00017 -0.00017 1.88717 A8 1.90965 0.00019 0.00000 0.00027 0.00027 1.90991 A9 2.03636 -0.00005 0.00000 0.00031 0.00031 2.03667 A10 1.85260 0.00038 0.00000 0.00002 0.00002 1.85262 A11 1.85172 -0.00034 0.00000 0.00006 0.00006 1.85178 A12 1.91654 -0.00013 0.00000 -0.00051 -0.00051 1.91603 A13 1.93293 -0.00002 0.00000 -0.00008 -0.00008 1.93284 A14 1.95253 0.00005 0.00000 0.00024 0.00024 1.95278 A15 1.94421 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87965 -0.00001 0.00000 -0.00006 -0.00006 1.87960 A17 1.86953 0.00000 0.00000 0.00000 0.00000 1.86953 A18 1.88151 -0.00002 0.00000 -0.00010 -0.00010 1.88141 A19 1.91963 0.00000 0.00000 -0.00002 -0.00002 1.91960 A20 1.97536 0.00003 0.00000 0.00012 0.00012 1.97548 A21 1.87244 -0.00001 0.00000 -0.00002 -0.00002 1.87241 A22 1.90910 -0.00001 0.00000 -0.00005 -0.00005 1.90905 A23 1.92247 0.00001 0.00000 0.00003 0.00003 1.92250 A24 1.86359 -0.00001 0.00000 -0.00006 -0.00006 1.86353 A25 1.94283 0.00001 0.00000 0.00003 0.00003 1.94286 A26 1.92051 0.00003 0.00000 0.00012 0.00012 1.92063 A27 1.96171 -0.00001 0.00000 -0.00006 -0.00006 1.96165 A28 1.88176 -0.00002 0.00000 -0.00007 -0.00007 1.88169 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87391 -0.00001 0.00000 -0.00003 -0.00003 1.87388 A31 1.91077 0.00001 0.00000 0.00002 0.00002 1.91079 A32 1.95837 -0.00001 0.00000 -0.00005 -0.00005 1.95832 A33 1.96222 0.00003 0.00000 0.00013 0.00013 1.96234 A34 1.87423 0.00000 0.00000 -0.00001 -0.00001 1.87423 A35 1.87505 -0.00002 0.00000 -0.00007 -0.00007 1.87499 A36 1.87927 -0.00001 0.00000 -0.00004 -0.00004 1.87924 A37 2.10202 0.00000 0.00000 0.00002 0.00002 2.10203 A38 2.13591 0.00000 0.00000 -0.00001 -0.00001 2.13590 A39 2.04526 0.00000 0.00000 0.00000 0.00000 2.04525 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12193 0.00000 0.00000 0.00001 0.00001 2.12193 A53 2.09015 0.00000 0.00000 -0.00001 -0.00001 2.09014 A54 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88401 -0.00001 0.00000 -0.00005 -0.00005 1.88395 A60 1.88284 -0.00001 0.00000 -0.00003 -0.00003 1.88281 D1 3.11865 -0.00029 0.00000 -0.00006 -0.00006 3.11860 D2 -0.02177 0.00029 0.00000 0.00004 0.00004 -0.02173 D3 0.00837 -0.00029 0.00000 -0.00007 -0.00007 0.00830 D4 -3.13206 0.00029 0.00000 0.00003 0.00003 -3.13202 D5 2.14653 -0.00004 0.00000 -0.00019 -0.00019 2.14634 D6 -2.06408 -0.00002 0.00000 -0.00007 -0.00007 -2.06414 D7 0.04034 -0.00003 0.00000 -0.00014 -0.00014 0.04020 D8 -1.02517 -0.00003 0.00000 -0.00013 -0.00013 -1.02530 D9 1.04741 0.00000 0.00000 -0.00001 -0.00001 1.04741 D10 -3.13136 -0.00002 0.00000 -0.00008 -0.00008 -3.13144 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87637 0.00055 0.00000 -0.00008 -0.00008 2.87630 D13 0.68783 0.00059 0.00000 0.00015 0.00015 0.68798 D14 1.74418 0.00052 0.00000 -0.00010 -0.00010 1.74409 D15 -0.26637 -0.00002 0.00000 -0.00017 -0.00017 -0.26654 D16 -2.45491 0.00002 0.00000 0.00005 0.00005 -2.45486 D17 0.96507 0.00008 0.00000 -0.00015 -0.00015 0.96491 D18 3.06216 0.00009 0.00000 -0.00012 -0.00012 3.06205 D19 -1.11374 0.00009 0.00000 -0.00009 -0.00009 -1.11383 D20 -1.06762 -0.00019 0.00000 -0.00010 -0.00010 -1.06771 D21 1.02948 -0.00018 0.00000 -0.00006 -0.00006 1.02942 D22 3.13676 -0.00017 0.00000 -0.00004 -0.00004 3.13672 D23 -3.06204 0.00007 0.00000 0.00007 0.00007 -3.06197 D24 -0.96494 0.00007 0.00000 0.00010 0.00010 -0.96484 D25 1.14234 0.00008 0.00000 0.00013 0.00013 1.14247 D26 1.04117 0.00011 0.00000 -0.00011 -0.00011 1.04106 D27 -1.09995 0.00011 0.00000 -0.00012 -0.00012 -1.10006 D28 3.13215 0.00011 0.00000 -0.00010 -0.00010 3.13205 D29 -3.13889 -0.00021 0.00000 -0.00009 -0.00009 -3.13898 D30 1.00318 -0.00022 0.00000 -0.00010 -0.00010 1.00308 D31 -1.04791 -0.00021 0.00000 -0.00008 -0.00008 -1.04799 D32 -1.14390 0.00000 0.00000 -0.00028 -0.00028 -1.14418 D33 2.99817 -0.00001 0.00000 -0.00029 -0.00029 2.99788 D34 0.94707 0.00000 0.00000 -0.00027 -0.00027 0.94681 D35 -3.09138 -0.00008 0.00000 -0.00035 -0.00035 -3.09173 D36 -1.00629 -0.00008 0.00000 -0.00035 -0.00035 -1.00664 D37 1.08113 -0.00008 0.00000 -0.00034 -0.00034 1.08079 D38 -0.91167 -0.00005 0.00000 -0.00024 -0.00024 -0.91192 D39 1.17341 -0.00005 0.00000 -0.00024 -0.00024 1.17317 D40 -3.02235 -0.00005 0.00000 -0.00023 -0.00023 -3.02258 D41 1.13151 -0.00007 0.00000 -0.00033 -0.00033 1.13118 D42 -3.06659 -0.00007 0.00000 -0.00032 -0.00032 -3.06692 D43 -0.97917 -0.00007 0.00000 -0.00032 -0.00032 -0.97949 D44 -2.91038 0.00003 0.00000 0.00015 0.00015 -2.91023 D45 -0.83125 0.00003 0.00000 0.00013 0.00013 -0.83112 D46 1.29020 0.00003 0.00000 0.00014 0.00014 1.29033 D47 1.22585 0.00003 0.00000 0.00013 0.00013 1.22598 D48 -2.97820 0.00002 0.00000 0.00011 0.00011 -2.97810 D49 -0.85675 0.00003 0.00000 0.00011 0.00011 -0.85664 D50 -0.85412 0.00003 0.00000 0.00015 0.00015 -0.85397 D51 1.22501 0.00003 0.00000 0.00013 0.00013 1.22514 D52 -2.93673 0.00003 0.00000 0.00014 0.00014 -2.93659 D53 1.23297 -0.00004 0.00000 -0.00019 -0.00019 1.23278 D54 -1.90746 -0.00005 0.00000 -0.00022 -0.00022 -1.90767 D55 -2.96106 -0.00005 0.00000 -0.00021 -0.00021 -2.96127 D56 0.18170 -0.00005 0.00000 -0.00024 -0.00024 0.18146 D57 -0.88978 -0.00006 0.00000 -0.00029 -0.00029 -0.89006 D58 2.25298 -0.00007 0.00000 -0.00031 -0.00031 2.25267 D59 -3.13754 -0.00001 0.00000 -0.00003 -0.00003 -3.13757 D60 0.00694 -0.00001 0.00000 -0.00003 -0.00003 0.00692 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13969 0.00001 0.00000 0.00003 0.00003 3.13972 D64 -0.00553 0.00001 0.00000 0.00004 0.00004 -0.00549 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13719 0.00000 0.00000 0.00001 0.00001 3.13720 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13964 0.00000 0.00000 -0.00001 -0.00001 -3.13965 D81 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D82 0.00115 0.00000 0.00000 -0.00001 -0.00001 0.00114 Item Value Threshold Converged? Maximum Force 0.011232 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029048 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.677783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368073 0.688858 0.313338 2 6 0 0.447489 -0.184720 0.951918 3 6 0 1.525904 0.092149 1.986471 4 1 0 2.431288 0.433052 1.455800 5 6 0 1.913129 -1.229774 2.693203 6 1 0 2.216622 -1.988405 1.959815 7 1 0 2.744282 -1.090813 3.391294 8 1 0 1.067997 -1.644983 3.256404 9 14 0 1.136583 1.444370 3.301338 10 6 0 -0.406630 0.963966 4.285831 11 1 0 -0.677718 1.743532 5.007446 12 1 0 -1.256350 0.824546 3.607892 13 1 0 -0.273571 0.027998 4.840351 14 6 0 0.891867 3.170674 2.548711 15 1 0 0.910801 3.923347 3.346132 16 1 0 1.684496 3.428227 1.836209 17 1 0 -0.067019 3.267779 2.028702 18 6 0 2.639703 1.557990 4.455648 19 6 0 3.852334 2.108116 3.996177 20 6 0 4.973758 2.199489 4.821342 21 6 0 4.909413 1.742063 6.139138 22 6 0 3.719794 1.195275 6.621111 23 6 0 2.602941 1.105538 5.786934 24 1 0 1.686564 0.677130 6.186314 25 1 0 3.660126 0.838993 7.646691 26 1 0 5.780524 1.813078 6.785573 27 1 0 5.896308 2.628908 4.438174 28 1 0 3.927754 2.476935 2.974463 29 6 0 -1.388691 0.300885 -0.721518 30 1 0 -2.396406 0.633088 -0.436307 31 1 0 -1.171285 0.765265 -1.693508 32 1 0 -1.419653 -0.784596 -0.866791 33 1 0 -0.288986 1.756006 0.517496 34 1 0 0.328578 -1.243337 0.699623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596649 1.519848 0.000000 4 H 3.034317 2.137990 1.103425 0.000000 5 C 3.814288 2.504459 1.548190 2.136503 0.000000 6 H 4.069309 2.720104 2.192375 2.482653 1.097947 7 H 4.725230 3.470853 2.203944 2.483197 1.094283 8 H 4.021287 2.797866 2.200008 3.069034 1.097198 9 Si 3.429713 2.940844 1.925863 2.470837 2.850245 10 C 3.982195 3.628219 3.127589 4.042861 3.567946 11 H 4.821086 4.629423 4.087702 4.898721 4.572610 12 H 3.414899 3.312987 3.302476 4.287591 3.886191 13 H 4.575972 3.960441 3.374442 4.351496 3.312687 14 C 3.569839 3.742444 3.193029 3.325484 4.519712 15 H 4.614681 4.777357 4.111582 4.250576 5.290145 16 H 3.746507 3.919891 3.343224 3.110222 4.741697 17 H 3.111903 3.652935 3.553001 3.821705 4.958884 18 C 5.192383 4.485417 3.079947 3.210609 3.377240 19 C 5.778358 5.110536 3.676318 3.358381 4.074280 20 C 7.151172 6.414359 4.936098 4.572890 5.065201 21 C 7.931018 7.108341 5.604908 5.457863 5.448302 22 C 7.533599 6.689702 5.244991 5.377887 4.957152 23 C 6.241859 5.448681 4.078049 4.386391 3.937092 24 H 6.222019 5.447660 4.243430 4.794992 3.986156 25 H 8.368213 7.495933 6.095143 6.324710 5.645249 26 H 8.997719 8.152545 6.640389 6.444248 6.400248 27 H 7.747292 7.054085 5.616621 5.071755 5.813782 28 H 5.360311 4.825696 3.525934 2.953507 4.228180 29 C 1.504364 2.531355 3.983923 4.398912 4.990516 30 H 2.163149 3.268595 4.641873 5.189096 5.642356 31 H 2.162965 3.243637 4.611959 4.796566 5.721628 32 H 2.160924 2.674654 4.193578 4.659061 4.896854 33 H 1.089375 2.120739 2.867077 3.167098 4.300917 34 H 2.089956 1.094742 2.207507 2.793470 2.546635 6 7 8 9 10 6 H 0.000000 7 H 1.770094 0.000000 8 H 1.765906 1.770659 0.000000 9 Si 3.840588 3.003321 3.090441 0.000000 10 C 4.583481 3.866595 3.168732 1.892490 0.000000 11 H 5.620731 4.728164 4.194723 2.508384 1.096330 12 H 4.763443 4.440784 3.409502 2.490840 1.095930 13 H 4.308646 3.529722 2.666000 2.522539 1.096008 14 C 5.358906 4.722462 4.870565 1.899068 3.094065 15 H 6.210947 5.339053 5.571271 2.489641 3.372921 16 H 5.444111 4.895218 5.304195 2.526362 4.055372 17 H 5.731251 5.362592 5.189484 2.528454 3.243073 18 C 4.357190 2.856561 3.763972 1.898608 3.108351 19 C 4.858375 3.439012 4.731337 2.880740 4.419474 20 C 5.773092 4.223941 5.699471 4.195775 5.546337 21 C 6.215646 4.501513 5.876965 4.730325 5.683352 22 C 5.841492 4.075480 5.140073 4.213777 4.747042 23 C 4.936453 3.253156 4.040421 2.905719 3.366136 24 H 5.024872 3.472251 3.789355 3.035494 2.841755 25 H 6.512944 4.761441 5.671322 5.061308 5.277262 26 H 7.102155 5.401155 6.827967 5.817390 6.726855 27 H 6.403275 4.986737 6.555557 5.034929 6.520910 28 H 4.888429 3.781954 5.024730 2.993940 4.774479 29 C 5.042686 5.994457 5.064146 4.885482 5.145645 30 H 5.821826 6.636945 5.552280 5.206744 5.134908 31 H 5.692748 6.680711 5.943510 5.543999 6.031308 32 H 4.760394 5.963507 4.891769 5.373633 5.534727 33 H 4.730641 5.056066 4.572717 3.143109 3.852469 34 H 2.389126 3.619942 2.691689 3.826952 4.274763 11 12 13 14 15 11 H 0.000000 12 H 1.771469 0.000000 13 H 1.770399 1.766154 0.000000 14 C 3.247416 3.352762 4.060329 0.000000 15 H 3.167799 3.790466 4.336955 1.096702 0.000000 16 H 4.298256 4.308897 4.941706 1.096473 1.767376 17 H 3.401353 3.142887 4.294673 1.095126 1.766784 18 C 3.368114 4.054116 3.313011 3.048292 3.132897 19 C 4.655852 5.281758 4.697085 3.462449 3.517135 20 C 5.672893 6.494395 5.678925 4.771780 4.653552 21 C 5.700593 6.727977 5.611434 5.574295 5.343012 22 C 4.716208 5.829146 4.525551 5.337023 5.104734 23 C 3.431816 4.440868 3.214255 4.204599 4.094008 24 H 2.848995 3.915448 2.464776 4.481234 4.382507 25 H 5.157586 6.362691 4.899717 6.252151 5.963794 26 H 6.698915 7.784115 6.604730 6.610070 6.324333 27 H 6.657762 7.423315 6.707749 5.376617 5.265303 28 H 5.087365 5.477824 5.208643 3.143112 3.366342 29 C 5.950440 4.362972 5.679115 4.912335 5.912332 30 H 5.815619 4.206178 5.719763 5.114921 6.005853 31 H 6.789948 5.302414 6.636322 5.295187 6.301312 32 H 6.438056 4.758024 5.877524 5.714275 6.733830 33 H 4.506763 3.369563 4.655462 2.742541 3.760058 34 H 5.337729 3.904633 4.373157 4.818704 5.834176 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357331 4.017436 0.000000 19 C 3.332818 4.536199 1.408625 0.000000 20 C 4.608694 5.860846 2.448073 1.395291 0.000000 21 C 5.635463 6.632373 2.831891 2.417373 1.396412 22 C 5.658958 6.302813 2.446914 2.782287 2.412475 23 C 4.674041 5.091982 1.406552 2.402698 2.783859 24 H 5.147034 5.203100 2.163237 3.396318 3.871223 25 H 6.661002 7.166060 3.426511 3.869609 3.399879 26 H 6.624376 7.677092 3.918976 3.403777 2.158330 27 H 5.014828 6.463357 3.428213 2.155091 1.087345 28 H 2.689385 4.180683 2.167358 1.088859 2.140575 29 C 5.076092 4.255935 6.679171 7.279497 8.649205 30 H 5.443426 4.294637 7.081600 7.801882 9.187807 31 H 5.263625 4.619180 7.277648 7.707951 9.069830 32 H 5.889807 5.160934 7.091858 7.733698 9.062854 33 H 2.903438 2.149062 4.911768 5.419938 6.812946 34 H 4.995383 4.719439 5.224601 5.875062 7.100655 21 22 23 24 25 21 C 0.000000 22 C 1.395158 0.000000 23 C 2.418476 1.396877 0.000000 24 H 3.394564 2.142790 1.087559 0.000000 25 H 2.156147 1.087342 2.155778 2.460456 0.000000 26 H 1.087086 2.157622 3.405132 4.290687 2.487259 27 H 2.157252 3.399666 3.871186 4.958566 4.301034 28 H 3.393945 3.870909 3.397919 4.310246 4.958245 29 C 9.423997 8.989480 7.677275 7.570792 9.788107 30 H 9.891476 9.355806 7.996588 7.780212 10.102417 31 H 9.963903 9.656110 8.385558 8.382522 10.516049 32 H 9.773645 9.295294 8.001621 7.844203 10.045873 33 H 7.656788 7.323854 6.045935 6.099366 8.201330 34 H 7.712651 7.246461 6.047369 5.969598 7.981044 26 27 28 29 30 26 H 0.000000 27 H 2.487824 0.000000 28 H 4.289291 2.457794 0.000000 29 C 10.490033 9.225689 6.830817 0.000000 30 H 10.973154 9.824102 7.418094 1.098723 0.000000 31 H 11.014553 9.540522 7.121795 1.098945 1.760382 32 H 10.823545 9.660122 7.347624 1.095597 1.774596 33 H 8.725307 7.375061 4.933287 2.204968 2.571362 34 H 8.723770 7.744073 5.654147 2.711692 3.498120 31 32 33 34 31 H 0.000000 32 H 1.774040 0.000000 33 H 2.578480 3.106335 0.000000 34 H 3.465710 2.391737 3.067671 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2648139 0.3019745 0.2979934 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5702533794 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936970998 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011313527 -0.011112463 0.007119373 2 6 -0.011986424 0.011396408 -0.006471204 3 6 0.000492606 -0.001298614 -0.001232172 4 1 -0.000455204 0.001402026 0.000063471 5 6 -0.000111833 -0.000064020 -0.000108177 6 1 0.000004325 -0.000021537 -0.000010880 7 1 -0.000003099 0.000052907 -0.000052336 8 1 0.000021516 0.000020996 -0.000003525 9 14 -0.000158236 0.000093519 -0.000030889 10 6 -0.000026068 -0.000035415 -0.000053569 11 1 0.000071295 -0.000047772 0.000079528 12 1 0.000013969 0.000092832 -0.000001910 13 1 -0.000034902 -0.000063567 -0.000072088 14 6 -0.000001821 -0.000039330 -0.000039945 15 1 0.000042770 -0.000008187 -0.000000634 16 1 -0.000021883 -0.000013162 -0.000030829 17 1 -0.000025007 -0.000023862 0.000029600 18 6 -0.000025447 0.000007789 0.000025954 19 6 0.000024418 -0.000058476 -0.000023117 20 6 0.000000469 0.000008262 0.000000011 21 6 0.000003784 0.000002107 0.000002734 22 6 -0.000004095 0.000000387 0.000006961 23 6 -0.000033212 0.000069727 0.000034720 24 1 0.000001698 -0.000010121 -0.000003846 25 1 -0.000001108 -0.000002785 0.000000077 26 1 -0.000001909 0.000001403 0.000001672 27 1 -0.000002520 0.000003615 0.000002717 28 1 -0.000001160 0.000002164 -0.000000244 29 6 0.000829055 -0.000565298 0.000721998 30 1 0.000026674 0.000012365 0.000120923 31 1 0.000085725 0.000062475 0.000013682 32 1 -0.000030630 0.000000437 -0.000069192 33 1 0.000461184 -0.000579568 0.000304146 34 1 -0.000468456 0.000714757 -0.000323011 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986424 RMS 0.002478116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019359423 RMS 0.001477721 Search for a local minimum. Step number 152 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847144 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05862 -0.00048 0.00000 -0.00123 -0.00123 2.05739 R4 2.87210 -0.00111 0.00000 -0.00287 -0.00287 2.86922 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92566 -0.00009 0.00000 -0.00023 -0.00023 2.92543 R8 3.63935 -0.00004 0.00000 -0.00011 -0.00011 3.63925 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07487 R10 2.06790 -0.00003 0.00000 -0.00008 -0.00008 2.06782 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57629 -0.00004 0.00000 -0.00009 -0.00009 3.57620 R13 3.58872 -0.00006 0.00000 -0.00015 -0.00015 3.58857 R14 3.58785 0.00000 0.00000 0.00001 0.00001 3.58786 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R16 2.07101 -0.00002 0.00000 -0.00006 -0.00006 2.07095 R17 2.07116 0.00001 0.00000 0.00003 0.00003 2.07118 R18 2.07247 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R19 2.07203 0.00000 0.00000 0.00001 0.00001 2.07205 R20 2.06949 0.00000 0.00000 0.00001 0.00001 2.06950 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65800 0.00001 0.00000 0.00002 0.00002 2.65802 R23 2.63672 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00001 0.00001 2.05765 R25 2.63884 0.00001 0.00000 0.00001 0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 0.00001 0.00000 0.00003 0.00003 2.07632 R33 2.07670 0.00003 0.00000 0.00008 0.00008 2.07678 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17276 -0.00082 0.00000 -0.00212 -0.00212 2.17064 A2 2.09385 -0.00025 0.00000 -0.00064 -0.00064 2.09321 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25289 -0.00047 0.00000 -0.00122 -0.00122 2.25167 A5 2.03693 -0.00051 0.00000 -0.00131 -0.00131 2.03563 A6 1.99336 0.00098 0.00000 0.00253 0.00253 1.99589 A7 1.88717 0.00007 0.00000 0.00016 0.00016 1.88733 A8 1.90991 0.00004 0.00000 -0.00026 -0.00026 1.90966 A9 2.03667 -0.00025 0.00000 -0.00034 -0.00034 2.03634 A10 1.85262 0.00038 0.00000 -0.00001 -0.00001 1.85262 A11 1.85178 -0.00038 0.00000 -0.00007 -0.00007 1.85171 A12 1.91603 0.00020 0.00000 0.00054 0.00054 1.91657 A13 1.93284 0.00003 0.00000 0.00008 0.00008 1.93293 A14 1.95278 -0.00009 0.00000 -0.00024 -0.00024 1.95253 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87960 0.00002 0.00000 0.00006 0.00006 1.87966 A17 1.86953 0.00000 0.00000 -0.00001 -0.00001 1.86952 A18 1.88141 0.00004 0.00000 0.00010 0.00010 1.88151 A19 1.91960 0.00002 0.00000 0.00004 0.00004 1.91964 A20 1.97548 -0.00006 0.00000 -0.00016 -0.00016 1.97532 A21 1.87241 0.00001 0.00000 0.00003 0.00003 1.87245 A22 1.90905 0.00003 0.00000 0.00007 0.00007 1.90913 A23 1.92250 -0.00002 0.00000 -0.00005 -0.00005 1.92245 A24 1.86353 0.00002 0.00000 0.00006 0.00006 1.86359 A25 1.94286 -0.00001 0.00000 -0.00002 -0.00002 1.94284 A26 1.92063 -0.00004 0.00000 -0.00011 -0.00011 1.92052 A27 1.96165 0.00001 0.00000 0.00003 0.00003 1.96169 A28 1.88169 0.00003 0.00000 0.00007 0.00007 1.88176 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87388 0.00001 0.00000 0.00003 0.00003 1.87391 A31 1.91079 0.00000 0.00000 -0.00001 -0.00001 1.91078 A32 1.95832 0.00001 0.00000 0.00002 0.00002 1.95835 A33 1.96234 -0.00005 0.00000 -0.00012 -0.00012 1.96222 A34 1.87423 0.00000 0.00000 0.00000 0.00000 1.87423 A35 1.87499 0.00003 0.00000 0.00007 0.00007 1.87506 A36 1.87924 0.00001 0.00000 0.00004 0.00004 1.87927 A37 2.10203 0.00000 0.00000 -0.00001 -0.00001 2.10202 A38 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A39 2.04525 0.00000 0.00000 0.00001 0.00001 2.04526 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12193 0.00000 0.00000 -0.00001 -0.00001 2.12192 A53 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A54 2.07111 0.00000 0.00000 0.00001 0.00001 2.07111 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88395 0.00002 0.00000 0.00005 0.00005 1.88400 A60 1.88281 0.00001 0.00000 0.00003 0.00003 1.88284 D1 3.11860 -0.00026 0.00000 0.00005 0.00005 3.11865 D2 -0.02173 0.00028 0.00000 -0.00001 -0.00001 -0.02174 D3 0.00830 -0.00027 0.00000 0.00003 0.00003 0.00834 D4 -3.13202 0.00027 0.00000 -0.00003 -0.00003 -3.13205 D5 2.14634 0.00001 0.00000 0.00002 0.00002 2.14635 D6 -2.06414 -0.00004 0.00000 -0.00011 -0.00011 -2.06425 D7 0.04020 -0.00001 0.00000 -0.00003 -0.00003 0.04017 D8 -1.02530 -0.00001 0.00000 -0.00002 -0.00002 -1.02532 D9 1.04741 -0.00006 0.00000 -0.00014 -0.00014 1.04726 D10 -3.13144 -0.00003 0.00000 -0.00007 -0.00007 -3.13151 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87630 0.00059 0.00000 0.00006 0.00006 2.87636 D13 0.68798 0.00049 0.00000 -0.00019 -0.00019 0.68779 D14 1.74409 0.00056 0.00000 0.00006 0.00006 1.74414 D15 -0.26654 0.00006 0.00000 0.00012 0.00012 -0.26642 D16 -2.45486 -0.00004 0.00000 -0.00013 -0.00013 -2.45499 D17 0.96491 0.00015 0.00000 0.00010 0.00010 0.96501 D18 3.06205 0.00014 0.00000 0.00007 0.00007 3.06211 D19 -1.11383 0.00013 0.00000 0.00004 0.00004 -1.11379 D20 -1.06771 -0.00015 0.00000 0.00004 0.00004 -1.06767 D21 1.02942 -0.00016 0.00000 0.00001 0.00001 1.02943 D22 3.13672 -0.00017 0.00000 -0.00002 -0.00002 3.13671 D23 -3.06197 0.00000 0.00000 -0.00013 -0.00013 -3.06210 D24 -0.96484 -0.00001 0.00000 -0.00016 -0.00016 -0.96500 D25 1.14247 -0.00002 0.00000 -0.00019 -0.00019 1.14228 D26 1.04106 0.00011 0.00000 -0.00007 -0.00007 1.04099 D27 -1.10006 0.00010 0.00000 -0.00008 -0.00008 -1.10015 D28 3.13205 0.00010 0.00000 -0.00009 -0.00009 3.13196 D29 -3.13898 -0.00025 0.00000 -0.00013 -0.00013 -3.13911 D30 1.00308 -0.00025 0.00000 -0.00014 -0.00014 1.00294 D31 -1.04799 -0.00025 0.00000 -0.00015 -0.00015 -1.04814 D32 -1.14418 0.00009 0.00000 0.00008 0.00008 -1.14410 D33 2.99788 0.00008 0.00000 0.00007 0.00007 2.99795 D34 0.94681 0.00008 0.00000 0.00006 0.00006 0.94687 D35 -3.09173 -0.00004 0.00000 -0.00012 -0.00012 -3.09185 D36 -1.00664 -0.00004 0.00000 -0.00011 -0.00011 -1.00675 D37 1.08079 -0.00005 0.00000 -0.00012 -0.00012 1.08067 D38 -0.91192 -0.00009 0.00000 -0.00024 -0.00024 -0.91216 D39 1.17317 -0.00009 0.00000 -0.00024 -0.00024 1.17294 D40 -3.02258 -0.00010 0.00000 -0.00025 -0.00025 -3.02283 D41 1.13118 -0.00006 0.00000 -0.00015 -0.00015 1.13103 D42 -3.06692 -0.00006 0.00000 -0.00014 -0.00014 -3.06706 D43 -0.97949 -0.00006 0.00000 -0.00015 -0.00015 -0.97964 D44 -2.91023 0.00002 0.00000 0.00006 0.00006 -2.91017 D45 -0.83112 0.00003 0.00000 0.00008 0.00008 -0.83105 D46 1.29033 0.00002 0.00000 0.00005 0.00005 1.29039 D47 1.22598 0.00003 0.00000 0.00007 0.00007 1.22605 D48 -2.97810 0.00003 0.00000 0.00009 0.00009 -2.97801 D49 -0.85664 0.00002 0.00000 0.00006 0.00006 -0.85658 D50 -0.85397 0.00002 0.00000 0.00005 0.00005 -0.85392 D51 1.22514 0.00003 0.00000 0.00007 0.00007 1.22521 D52 -2.93659 0.00002 0.00000 0.00004 0.00004 -2.93654 D53 1.23278 -0.00008 0.00000 -0.00019 -0.00019 1.23259 D54 -1.90767 -0.00008 0.00000 -0.00021 -0.00021 -1.90788 D55 -2.96127 -0.00006 0.00000 -0.00015 -0.00015 -2.96142 D56 0.18146 -0.00007 0.00000 -0.00017 -0.00017 0.18129 D57 -0.89006 -0.00002 0.00000 -0.00006 -0.00006 -0.89012 D58 2.25267 -0.00003 0.00000 -0.00007 -0.00007 2.25260 D59 -3.13757 -0.00001 0.00000 -0.00002 -0.00002 -3.13759 D60 0.00692 -0.00001 0.00000 -0.00001 -0.00001 0.00690 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13972 0.00001 0.00000 0.00002 0.00002 3.13974 D64 -0.00549 0.00001 0.00000 0.00002 0.00002 -0.00547 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13720 0.00000 0.00000 0.00001 0.00001 3.13721 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D81 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D82 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 Item Value Threshold Converged? Maximum Force 0.019359 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028935 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.254958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355330 0.680942 0.325988 2 6 0 0.443506 -0.178224 0.949491 3 6 0 1.521754 0.096182 1.982643 4 1 0 2.427096 0.437294 1.451959 5 6 0 1.908393 -1.227118 2.686853 6 1 0 2.210913 -1.984810 1.952049 7 1 0 2.740062 -1.089703 3.384572 8 1 0 1.063341 -1.642629 3.249892 9 14 0 1.133798 1.447040 3.299231 10 6 0 -0.409287 0.966503 4.283766 11 1 0 -0.679493 1.745363 5.006481 12 1 0 -1.259306 0.828565 3.605949 13 1 0 -0.276686 0.029730 4.837065 14 6 0 0.889945 3.174209 2.548506 15 1 0 0.909710 3.926039 3.346690 16 1 0 1.682440 3.431981 1.835924 17 1 0 -0.069119 3.272365 2.029009 18 6 0 2.637400 1.558373 4.453142 19 6 0 3.850283 2.108086 3.993804 20 6 0 4.972058 2.197812 4.818676 21 6 0 4.907832 1.739099 6.136038 22 6 0 3.717974 1.192682 6.617875 23 6 0 2.600761 1.104594 5.783994 24 1 0 1.684211 0.676445 6.183251 25 1 0 3.658403 0.835406 7.643116 26 1 0 5.779218 1.808829 6.782242 27 1 0 5.894789 2.626949 4.435624 28 1 0 3.925619 2.477885 2.972435 29 6 0 -1.375640 0.294174 -0.707573 30 1 0 -2.383004 0.626396 -0.421083 31 1 0 -1.158554 0.759586 -1.679187 32 1 0 -1.407031 -0.791152 -0.854015 33 1 0 -0.273945 1.746737 0.532808 34 1 0 0.321763 -1.235000 0.694199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570971 1.518328 0.000000 4 H 3.011489 2.136812 1.103462 0.000000 5 C 3.786663 2.502898 1.548071 2.136419 0.000000 6 H 4.041771 2.718935 2.192352 2.482623 1.097976 7 H 4.698039 3.469090 2.203634 2.482874 1.094243 8 H 3.995100 2.796520 2.199892 3.068953 1.097167 9 Si 3.412416 2.939263 1.925807 2.470754 2.850636 10 C 3.968434 3.626989 3.127547 4.042804 3.568438 11 H 4.810935 4.628227 4.087650 4.898629 4.573125 12 H 3.405453 3.312093 3.302394 4.287462 3.886501 13 H 4.558517 3.959186 3.374393 4.351493 3.313254 14 C 3.564643 3.740985 3.192747 3.325049 4.519741 15 H 4.610381 4.775864 4.111329 4.250153 5.290348 16 H 3.741741 3.918457 3.342889 3.109677 4.741555 17 H 3.114108 3.651671 3.552627 3.821217 4.958695 18 C 5.172980 4.483806 3.079941 3.210630 3.377897 19 C 5.759930 5.108932 3.676217 3.358271 4.074634 20 C 7.132055 6.412794 4.936045 4.572859 5.065655 21 C 7.910578 7.106800 5.604944 5.457962 5.449033 22 C 7.512758 6.688207 5.245101 5.378074 4.958120 23 C 6.221558 5.447182 4.078164 4.386568 3.938088 24 H 6.202200 5.446288 4.243608 4.795227 3.987306 25 H 8.347111 7.494506 6.095299 6.324953 5.646333 26 H 8.977083 8.151024 6.640430 6.444358 6.400974 27 H 7.729168 7.052560 5.616523 5.071661 5.814067 28 H 5.344081 4.824140 3.525729 2.953206 4.228215 29 C 1.502954 2.505656 3.958706 4.375484 4.961989 30 H 2.161609 3.242691 4.615859 5.165376 5.613454 31 H 2.161499 3.218079 4.586191 4.771250 5.693458 32 H 2.159987 2.655711 4.172741 4.639733 4.870303 33 H 1.088722 2.096147 2.837408 3.139283 4.271571 34 H 2.065156 1.093970 2.207286 2.793420 2.547180 6 7 8 9 10 6 H 0.000000 7 H 1.770123 0.000000 8 H 1.765901 1.770667 0.000000 9 Si 3.840921 3.003737 3.090866 0.000000 10 C 4.583951 3.867161 3.169400 1.892442 0.000000 11 H 5.621228 4.728800 4.195422 2.508331 1.096335 12 H 4.763705 4.441138 3.410024 2.490690 1.095900 13 H 4.309274 3.530387 2.666753 2.522531 1.096022 14 C 5.358750 4.722593 4.870723 1.898991 3.094043 15 H 6.210981 5.339409 5.571627 2.489558 3.372939 16 H 5.443749 4.895151 5.304174 2.526315 4.055347 17 H 5.730825 5.362526 5.189430 2.528297 3.242938 18 C 4.357924 2.857392 3.764557 1.898611 3.108264 19 C 4.858816 3.439420 4.731629 2.880747 4.419415 20 C 5.773717 4.224479 5.699837 4.195785 5.546272 21 C 6.216642 4.502434 5.877588 4.730339 5.683272 22 C 5.842741 4.076745 5.140951 4.213795 4.746948 23 C 4.937631 3.254470 4.041358 2.905735 3.366028 24 H 5.026208 3.473717 3.790538 3.035514 2.841639 25 H 6.514375 4.762834 5.672338 5.061330 5.277170 26 H 7.103187 5.402048 6.828584 5.817403 6.726774 27 H 6.403702 4.987035 6.555772 5.034939 6.520853 28 H 4.888461 3.781942 5.024764 2.993944 4.774440 29 C 5.013056 5.966554 5.036006 4.866299 5.128288 30 H 5.792601 6.608616 5.522845 5.184794 5.113398 31 H 5.663118 6.652874 5.916356 5.523778 6.013404 32 H 4.731632 5.937434 4.865162 5.358616 5.521018 33 H 4.702469 5.026150 4.545182 3.118438 3.833637 34 H 2.390249 3.620412 2.692149 3.826086 4.273880 11 12 13 14 15 11 H 0.000000 12 H 1.771495 0.000000 13 H 1.770410 1.766162 0.000000 14 C 3.247519 3.352538 4.060330 0.000000 15 H 3.167936 3.790276 4.337046 1.096693 0.000000 16 H 4.298353 4.308670 4.941693 1.096480 1.767376 17 H 3.401416 3.142522 4.294525 1.095132 1.766827 18 C 3.367927 4.053971 3.313011 3.048306 3.132889 19 C 4.655744 5.281620 4.697076 3.462529 3.517198 20 C 5.672743 6.494263 5.678929 4.771863 4.653621 21 C 5.700364 6.727854 5.611461 5.574347 5.343047 22 C 4.715906 5.829032 4.525600 5.337038 5.104728 23 C 3.431498 4.440743 3.214298 4.204591 4.093978 24 H 2.848592 3.915345 2.464868 4.481190 4.382442 25 H 5.157248 6.362596 4.899792 6.252153 5.963774 26 H 6.698679 7.783995 6.604761 6.610127 6.324374 27 H 6.657646 7.423182 6.707741 5.376725 5.265399 28 H 5.087336 5.477686 5.208615 3.143231 3.366441 29 C 5.936412 4.348054 5.658679 4.901992 5.903415 30 H 5.797628 4.185756 5.695675 5.101177 5.993807 31 H 6.774910 5.286546 6.616035 5.282058 6.289958 32 H 6.427179 4.747271 5.860027 5.707656 6.727934 33 H 4.492017 3.355319 4.634085 2.730450 3.750776 34 H 5.336746 3.903379 4.372759 4.816888 5.832470 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357408 4.017392 0.000000 19 C 3.332969 4.536262 1.408638 0.000000 20 C 4.608858 5.860919 2.448086 1.395294 0.000000 21 C 5.635599 6.632393 2.831900 2.417381 1.396419 22 C 5.659057 6.302766 2.446925 2.782305 2.412495 23 C 4.674110 5.091896 1.406565 2.402724 2.783885 24 H 5.147061 5.202951 2.163249 3.396343 3.871248 25 H 6.661089 7.165988 3.426523 3.869627 3.399897 26 H 6.624520 7.677122 3.918986 3.403782 2.158334 27 H 5.015017 6.463479 3.428227 2.155094 1.087344 28 H 2.689574 4.180811 2.167373 1.088862 2.140580 29 C 5.066267 4.250352 6.658504 7.259717 8.628820 30 H 5.430767 4.284643 7.059116 7.780777 9.166317 31 H 5.250614 4.609950 7.256224 7.686984 9.048488 32 H 5.883490 5.158876 7.074151 7.716623 9.044673 33 H 2.892335 2.146651 4.886761 5.396139 6.789159 34 H 4.993565 4.717080 5.224439 5.874867 7.100758 21 22 23 24 25 21 C 0.000000 22 C 1.395171 0.000000 23 C 2.418493 1.396883 0.000000 24 H 3.394583 2.142800 1.087558 0.000000 25 H 2.156158 1.087342 2.155783 2.460469 0.000000 26 H 1.087086 2.157632 3.405148 4.290707 2.487270 27 H 2.157259 3.399686 3.871212 4.958591 4.301052 28 H 3.393955 3.870930 3.397946 4.310271 4.958266 29 C 9.402385 8.967409 7.655651 7.549323 9.765681 30 H 9.868649 9.332179 7.973053 7.756415 10.078372 31 H 9.941742 9.633761 8.363645 8.360990 10.493529 32 H 9.753999 9.275259 7.982444 7.825135 10.025245 33 H 7.631976 7.298660 6.020900 6.075147 8.176207 34 H 7.713035 7.246919 6.047607 5.969890 7.981678 26 27 28 29 30 26 H 0.000000 27 H 2.487828 0.000000 28 H 4.289300 2.457799 0.000000 29 C 10.468214 9.206164 6.812811 0.000000 30 H 10.950247 9.803656 7.398831 1.098740 0.000000 31 H 10.992241 9.519853 7.102039 1.098985 1.760636 32 H 10.803448 9.642627 7.332494 1.095611 1.774653 33 H 8.700578 7.352552 4.911486 2.205043 2.571615 34 H 8.724275 7.744129 5.653640 2.680395 3.467624 31 32 33 34 31 H 0.000000 32 H 1.774101 0.000000 33 H 2.578744 3.106129 0.000000 34 H 3.435502 2.362773 3.044942 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2655919 0.3029314 0.2989459 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6610097101 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000291 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937196861 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005031348 0.006689082 -0.005762146 2 6 0.004373098 -0.006534802 0.006395622 3 6 0.001543644 -0.001724256 -0.000348203 4 1 -0.000467546 0.001336221 0.000089060 5 6 0.000115269 0.000053635 0.000059100 6 1 -0.000015376 0.000009582 -0.000000555 7 1 0.000017391 -0.000032132 0.000013329 8 1 -0.000001129 -0.000003533 0.000012931 9 14 0.000059386 -0.000050025 0.000026364 10 6 -0.000015276 -0.000021465 -0.000034672 11 1 0.000050693 -0.000053717 0.000069147 12 1 -0.000046349 0.000094978 0.000016992 13 1 -0.000031969 -0.000055289 -0.000090629 14 6 -0.000025146 0.000006303 -0.000005608 15 1 0.000037553 0.000010373 -0.000003222 16 1 -0.000028012 -0.000018964 -0.000028426 17 1 -0.000017346 0.000032459 0.000040033 18 6 -0.000030298 0.000023614 0.000039458 19 6 0.000014602 -0.000057340 -0.000014528 20 6 -0.000005052 0.000003698 0.000004721 21 6 -0.000005103 -0.000000538 0.000001060 22 6 -0.000000228 0.000002212 -0.000001562 23 6 -0.000023134 0.000079102 0.000021806 24 1 0.000001654 -0.000010528 -0.000002855 25 1 -0.000000480 -0.000003051 0.000000306 26 1 -0.000002007 0.000001336 0.000002197 27 1 -0.000002010 0.000003329 0.000002880 28 1 -0.000001134 0.000000062 0.000002230 29 6 -0.000486117 0.000328362 -0.000412499 30 1 -0.000019592 -0.000041430 -0.000054260 31 1 -0.000068549 -0.000002902 0.000000565 32 1 0.000048412 0.000003926 0.000009457 33 1 -0.000232441 0.000343094 -0.000210700 34 1 0.000293942 -0.000411396 0.000162609 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689082 RMS 0.001450462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011231213 RMS 0.000864040 Search for a local minimum. Step number 153 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845527 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05739 0.00028 0.00000 0.00124 0.00124 2.05862 R4 2.86922 0.00065 0.00000 0.00287 0.00287 2.87210 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92543 0.00005 0.00000 0.00022 0.00022 2.92565 R8 3.63925 0.00002 0.00000 0.00011 0.00011 3.63936 R9 2.07487 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06782 0.00002 0.00000 0.00008 0.00008 2.06789 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57620 0.00002 0.00000 0.00009 0.00009 3.57629 R13 3.58857 0.00003 0.00000 0.00015 0.00015 3.58872 R14 3.58786 0.00000 0.00000 -0.00001 -0.00001 3.58784 R15 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07176 R16 2.07095 0.00001 0.00000 0.00006 0.00006 2.07101 R17 2.07118 -0.00001 0.00000 -0.00002 -0.00002 2.07116 R18 2.07245 0.00000 0.00000 0.00002 0.00002 2.07247 R19 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06949 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65802 -0.00001 0.00000 -0.00003 -0.00003 2.65800 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63885 0.00000 0.00000 -0.00001 -0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63971 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R33 2.07678 -0.00002 0.00000 -0.00008 -0.00008 2.07670 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17064 0.00048 0.00000 0.00213 0.00213 2.17276 A2 2.09321 0.00014 0.00000 0.00064 0.00064 2.09385 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25167 0.00027 0.00000 0.00121 0.00121 2.25288 A5 2.03563 0.00029 0.00000 0.00131 0.00131 2.03694 A6 1.99589 -0.00057 0.00000 -0.00252 -0.00252 1.99337 A7 1.88733 -0.00003 0.00000 -0.00017 -0.00017 1.88716 A8 1.90966 0.00019 0.00000 0.00027 0.00027 1.90992 A9 2.03634 -0.00005 0.00000 0.00031 0.00031 2.03665 A10 1.85262 0.00038 0.00000 0.00002 0.00002 1.85264 A11 1.85171 -0.00034 0.00000 0.00006 0.00006 1.85176 A12 1.91657 -0.00013 0.00000 -0.00051 -0.00051 1.91606 A13 1.93293 -0.00002 0.00000 -0.00008 -0.00008 1.93285 A14 1.95253 0.00005 0.00000 0.00024 0.00024 1.95277 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87966 -0.00001 0.00000 -0.00006 -0.00006 1.87960 A17 1.86952 0.00000 0.00000 0.00000 0.00000 1.86953 A18 1.88151 -0.00002 0.00000 -0.00010 -0.00010 1.88141 A19 1.91964 0.00000 0.00000 -0.00002 -0.00002 1.91962 A20 1.97532 0.00003 0.00000 0.00012 0.00012 1.97544 A21 1.87245 -0.00001 0.00000 -0.00002 -0.00002 1.87242 A22 1.90913 -0.00001 0.00000 -0.00005 -0.00005 1.90908 A23 1.92245 0.00001 0.00000 0.00003 0.00003 1.92248 A24 1.86359 -0.00001 0.00000 -0.00006 -0.00006 1.86353 A25 1.94284 0.00001 0.00000 0.00003 0.00003 1.94287 A26 1.92052 0.00003 0.00000 0.00012 0.00012 1.92064 A27 1.96169 -0.00001 0.00000 -0.00006 -0.00006 1.96163 A28 1.88176 -0.00002 0.00000 -0.00007 -0.00007 1.88169 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87391 -0.00001 0.00000 -0.00003 -0.00003 1.87388 A31 1.91078 0.00001 0.00000 0.00002 0.00002 1.91081 A32 1.95835 -0.00001 0.00000 -0.00005 -0.00005 1.95830 A33 1.96222 0.00003 0.00000 0.00012 0.00012 1.96235 A34 1.87423 0.00000 0.00000 -0.00001 -0.00001 1.87423 A35 1.87506 -0.00002 0.00000 -0.00007 -0.00007 1.87499 A36 1.87927 -0.00001 0.00000 -0.00004 -0.00004 1.87923 A37 2.10202 0.00000 0.00000 0.00002 0.00002 2.10204 A38 2.13590 0.00000 0.00000 -0.00001 -0.00001 2.13589 A39 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 0.00001 0.00001 2.12193 A53 2.09014 0.00000 0.00000 -0.00001 -0.00001 2.09014 A54 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88400 -0.00001 0.00000 -0.00005 -0.00005 1.88395 A60 1.88284 -0.00001 0.00000 -0.00003 -0.00003 1.88282 D1 3.11865 -0.00029 0.00000 -0.00005 -0.00005 3.11859 D2 -0.02174 0.00029 0.00000 0.00004 0.00004 -0.02169 D3 0.00834 -0.00029 0.00000 -0.00007 -0.00007 0.00827 D4 -3.13205 0.00029 0.00000 0.00003 0.00003 -3.13202 D5 2.14635 -0.00004 0.00000 -0.00019 -0.00019 2.14616 D6 -2.06425 -0.00001 0.00000 -0.00007 -0.00007 -2.06432 D7 0.04017 -0.00003 0.00000 -0.00014 -0.00014 0.04003 D8 -1.02532 -0.00003 0.00000 -0.00013 -0.00013 -1.02545 D9 1.04726 0.00000 0.00000 -0.00001 -0.00001 1.04726 D10 -3.13151 -0.00002 0.00000 -0.00008 -0.00008 -3.13158 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87636 0.00055 0.00000 -0.00008 -0.00008 2.87628 D13 0.68779 0.00059 0.00000 0.00015 0.00015 0.68793 D14 1.74414 0.00052 0.00000 -0.00009 -0.00009 1.74405 D15 -0.26642 -0.00002 0.00000 -0.00017 -0.00017 -0.26659 D16 -2.45499 0.00002 0.00000 0.00005 0.00005 -2.45494 D17 0.96501 0.00008 0.00000 -0.00015 -0.00015 0.96486 D18 3.06211 0.00009 0.00000 -0.00012 -0.00012 3.06199 D19 -1.11379 0.00009 0.00000 -0.00009 -0.00009 -1.11389 D20 -1.06767 -0.00019 0.00000 -0.00010 -0.00010 -1.06777 D21 1.02943 -0.00018 0.00000 -0.00006 -0.00006 1.02937 D22 3.13671 -0.00017 0.00000 -0.00004 -0.00004 3.13667 D23 -3.06210 0.00007 0.00000 0.00007 0.00007 -3.06203 D24 -0.96500 0.00007 0.00000 0.00010 0.00010 -0.96490 D25 1.14228 0.00008 0.00000 0.00013 0.00013 1.14241 D26 1.04099 0.00011 0.00000 -0.00011 -0.00011 1.04088 D27 -1.10015 0.00011 0.00000 -0.00012 -0.00012 -1.10026 D28 3.13196 0.00011 0.00000 -0.00010 -0.00010 3.13186 D29 -3.13911 -0.00021 0.00000 -0.00009 -0.00009 -3.13920 D30 1.00294 -0.00022 0.00000 -0.00010 -0.00010 1.00284 D31 -1.04814 -0.00021 0.00000 -0.00008 -0.00008 -1.04822 D32 -1.14410 0.00000 0.00000 -0.00028 -0.00028 -1.14438 D33 2.99795 -0.00001 0.00000 -0.00028 -0.00028 2.99766 D34 0.94687 0.00000 0.00000 -0.00027 -0.00027 0.94660 D35 -3.09185 -0.00008 0.00000 -0.00035 -0.00035 -3.09219 D36 -1.00675 -0.00008 0.00000 -0.00035 -0.00035 -1.00709 D37 1.08067 -0.00008 0.00000 -0.00034 -0.00034 1.08033 D38 -0.91216 -0.00005 0.00000 -0.00024 -0.00024 -0.91240 D39 1.17294 -0.00005 0.00000 -0.00024 -0.00024 1.17270 D40 -3.02283 -0.00005 0.00000 -0.00023 -0.00023 -3.02306 D41 1.13103 -0.00007 0.00000 -0.00032 -0.00032 1.13070 D42 -3.06706 -0.00007 0.00000 -0.00032 -0.00032 -3.06738 D43 -0.97964 -0.00007 0.00000 -0.00031 -0.00031 -0.97995 D44 -2.91017 0.00003 0.00000 0.00015 0.00015 -2.91003 D45 -0.83105 0.00003 0.00000 0.00013 0.00013 -0.83092 D46 1.29039 0.00003 0.00000 0.00014 0.00014 1.29052 D47 1.22605 0.00003 0.00000 0.00012 0.00012 1.22617 D48 -2.97801 0.00002 0.00000 0.00010 0.00010 -2.97791 D49 -0.85658 0.00003 0.00000 0.00011 0.00011 -0.85646 D50 -0.85392 0.00003 0.00000 0.00015 0.00015 -0.85377 D51 1.22521 0.00003 0.00000 0.00013 0.00013 1.22534 D52 -2.93654 0.00003 0.00000 0.00014 0.00014 -2.93641 D53 1.23259 -0.00004 0.00000 -0.00019 -0.00019 1.23240 D54 -1.90788 -0.00005 0.00000 -0.00021 -0.00021 -1.90810 D55 -2.96142 -0.00005 0.00000 -0.00021 -0.00021 -2.96163 D56 0.18129 -0.00005 0.00000 -0.00024 -0.00024 0.18106 D57 -0.89012 -0.00006 0.00000 -0.00028 -0.00028 -0.89040 D58 2.25260 -0.00007 0.00000 -0.00031 -0.00031 2.25228 D59 -3.13759 -0.00001 0.00000 -0.00002 -0.00002 -3.13761 D60 0.00690 -0.00001 0.00000 -0.00003 -0.00003 0.00688 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13974 0.00001 0.00000 0.00003 0.00003 3.13976 D64 -0.00547 0.00001 0.00000 0.00004 0.00004 -0.00544 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13721 0.00000 0.00000 0.00001 0.00001 3.13722 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13940 0.00000 0.00000 0.00000 0.00000 3.13941 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13887 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D78 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13965 0.00000 0.00000 -0.00001 -0.00001 -3.13966 D81 3.13915 0.00000 0.00000 0.00000 0.00000 3.13916 D82 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 Item Value Threshold Converged? Maximum Force 0.011231 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.673199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368251 0.688818 0.313465 2 6 0 0.447516 -0.184691 0.951878 3 6 0 1.526012 0.092267 1.986325 4 1 0 2.431275 0.433348 1.455561 5 6 0 1.913516 -1.229634 2.692936 6 1 0 2.216983 -1.988198 1.959467 7 1 0 2.744763 -1.090596 3.390899 8 1 0 1.068528 -1.644973 3.256258 9 14 0 1.136620 1.444389 3.301274 10 6 0 -0.406615 0.963918 4.285696 11 1 0 -0.677463 1.743224 5.007682 12 1 0 -1.256432 0.824983 3.607781 13 1 0 -0.273700 0.027675 4.839790 14 6 0 0.891946 3.170722 2.548693 15 1 0 0.911045 3.923400 3.346105 16 1 0 1.684513 3.428198 1.836094 17 1 0 -0.066993 3.267909 2.028794 18 6 0 2.639683 1.557957 4.455660 19 6 0 3.852467 2.107715 3.996154 20 6 0 4.973832 2.199080 4.821399 21 6 0 4.909270 1.742017 6.139311 22 6 0 3.719498 1.195595 6.621318 23 6 0 2.602704 1.105863 5.787061 24 1 0 1.686204 0.677734 6.186459 25 1 0 3.659663 0.839592 7.646985 26 1 0 5.780336 1.813026 6.785808 27 1 0 5.896506 2.628210 4.438204 28 1 0 3.928056 2.476249 2.974349 29 6 0 -1.388931 0.300781 -0.721306 30 1 0 -2.396690 0.632655 -0.435866 31 1 0 -1.171806 0.765418 -1.693236 32 1 0 -1.419626 -0.784679 -0.866794 33 1 0 -0.289316 1.755958 0.517723 34 1 0 0.328761 -1.243302 0.699488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596645 1.519848 0.000000 4 H 3.034303 2.137982 1.103425 0.000000 5 C 3.814290 2.504465 1.548187 2.136512 0.000000 6 H 4.069297 2.720090 2.192373 2.482686 1.097947 7 H 4.725227 3.470855 2.203939 2.483186 1.094283 8 H 4.021312 2.797901 2.200006 3.069040 1.097198 9 Si 3.429655 2.940821 1.925864 2.470828 2.850271 10 C 3.981931 3.628110 3.127607 4.042868 3.568131 11 H 4.821106 4.629468 4.087733 4.898733 4.572648 12 H 3.414663 3.313110 3.302724 4.287727 3.886768 13 H 4.575333 3.959938 3.374226 4.351375 3.312661 14 C 3.569901 3.742476 3.192989 3.325310 4.519684 15 H 4.614762 4.777404 4.111540 4.250378 5.290117 16 H 3.746524 3.919817 3.343071 3.109916 4.741521 17 H 3.112045 3.653069 3.553050 3.821606 4.958971 18 C 5.192384 4.485410 3.079955 3.210728 3.377155 19 C 5.778402 5.110424 3.676117 3.358259 4.073795 20 C 7.151239 6.414289 4.935967 4.572885 5.064778 21 C 7.931075 7.108370 5.604945 5.458076 5.448188 22 C 7.533626 6.689813 5.245176 5.378251 4.957367 23 C 6.241855 5.448794 4.078264 4.386748 3.937402 24 H 6.221975 5.447840 4.243767 4.795440 3.986781 25 H 8.368235 7.496100 6.095412 6.325165 5.645647 26 H 8.997789 8.152582 6.640431 6.444475 6.400131 27 H 7.747380 7.053962 5.616399 5.071628 5.813186 28 H 5.360361 4.825469 3.525532 2.953052 4.227426 29 C 1.504364 2.531357 3.983922 4.398897 4.990529 30 H 2.163149 3.268546 4.641833 5.189071 5.642287 31 H 2.162964 3.243692 4.611997 4.796601 5.721709 32 H 2.160924 2.674654 4.193579 4.659008 4.896887 33 H 1.089376 2.120738 2.867067 3.167089 4.300905 34 H 2.089958 1.094742 2.207511 2.793451 2.546659 6 7 8 9 10 6 H 0.000000 7 H 1.770096 0.000000 8 H 1.765905 1.770657 0.000000 9 Si 3.840610 3.003382 3.090441 0.000000 10 C 4.583622 3.866894 3.168928 1.892489 0.000000 11 H 5.620760 4.728229 4.194741 2.508392 1.096331 12 H 4.763983 4.441401 3.410233 2.490845 1.095929 13 H 4.308539 3.530005 2.665878 2.522521 1.096009 14 C 5.358859 4.722401 4.870601 1.899071 3.094095 15 H 6.210896 5.338978 5.571325 2.489657 3.373069 16 H 5.443904 4.895002 5.304090 2.526349 4.055372 17 H 5.731319 5.362636 5.189652 2.528461 3.243042 18 C 4.357163 2.856500 3.763755 1.898605 3.108327 19 C 4.857922 3.438392 4.730796 2.880743 4.419489 20 C 5.772710 4.223394 5.698931 4.195775 5.546333 21 C 6.215627 4.501395 5.876649 4.730320 5.683306 22 C 5.841827 4.075830 5.140048 4.213768 4.746957 23 C 4.936848 3.253645 4.040514 2.905707 3.366042 24 H 5.025573 3.473139 3.789798 3.035472 2.841600 25 H 6.513493 4.762031 5.671467 5.061297 5.277152 26 H 7.102138 5.401031 6.827636 5.817384 6.726805 27 H 6.402676 4.985966 6.554881 5.034933 6.520925 28 H 4.887642 3.781016 5.024027 2.993949 4.774531 29 C 5.042677 5.994463 5.064196 4.885428 5.145364 30 H 5.821724 6.636886 5.552217 5.206670 5.134519 31 H 5.692849 6.680773 5.943616 5.543913 6.030966 32 H 4.760371 5.963528 4.891889 5.373633 5.534612 33 H 4.730631 5.056051 4.572707 3.143013 3.852104 34 H 2.389100 3.619956 2.691778 3.826959 4.274749 11 12 13 14 15 11 H 0.000000 12 H 1.771467 0.000000 13 H 1.770401 1.766156 0.000000 14 C 3.247679 3.352564 4.060369 0.000000 15 H 3.168180 3.790332 4.337210 1.096702 0.000000 16 H 4.298493 4.308684 4.941695 1.096474 1.767375 17 H 3.401634 3.142587 4.294594 1.095127 1.766787 18 C 3.367864 4.054116 3.313174 3.048298 3.132830 19 C 4.655782 5.281769 4.697185 3.462631 3.517277 20 C 5.672710 6.494397 5.679079 4.771905 4.653601 21 C 5.700191 6.727963 5.611676 5.574283 5.342868 22 C 4.715610 5.829119 4.525871 5.336895 5.104443 23 C 3.431203 4.440842 3.214578 4.204445 4.093713 24 H 2.848106 3.915402 2.465222 4.480979 4.382103 25 H 5.156853 6.362655 4.900092 6.251960 5.963417 26 H 6.698490 7.784098 6.604985 6.610056 6.324178 27 H 6.657670 7.423325 6.707869 5.376820 5.265455 28 H 5.087492 5.477849 5.208661 3.143476 3.366720 29 C 5.950474 4.362722 5.678391 4.912419 5.912452 30 H 5.815610 4.205742 5.718884 5.115125 6.006115 31 H 6.789903 5.302027 6.635608 5.295141 6.301276 32 H 6.438211 4.758094 5.876918 5.714378 6.733985 33 H 4.506723 3.369048 4.654833 2.742586 3.760108 34 H 5.337823 3.904972 4.372693 4.818749 5.834248 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357421 4.017426 0.000000 19 C 3.333100 4.536377 1.408625 0.000000 20 C 4.608947 5.860969 2.448072 1.395291 0.000000 21 C 5.635596 6.632337 2.831888 2.417373 1.396412 22 C 5.658979 6.302640 2.446912 2.782289 2.412476 23 C 4.674019 5.091787 1.406551 2.402700 2.783860 24 H 5.146915 5.202776 2.163233 3.396318 3.871224 25 H 6.660973 7.165805 3.426509 3.869610 3.399880 26 H 6.624516 7.677052 3.918973 3.403776 2.158330 27 H 5.015161 6.463574 3.428213 2.155091 1.087345 28 H 2.689854 4.181055 2.167360 1.088860 2.140576 29 C 5.076129 4.256104 6.679162 7.279539 8.649270 30 H 5.443627 4.294950 7.081544 7.801959 9.187879 31 H 5.263565 4.619154 7.277670 7.708063 9.069990 32 H 5.889789 5.161154 7.091858 7.733639 9.062818 33 H 2.903530 2.149130 4.911780 5.420109 6.813128 34 H 4.995282 4.719608 5.224580 5.874847 7.100481 21 22 23 24 25 21 C 0.000000 22 C 1.395158 0.000000 23 C 2.418475 1.396877 0.000000 24 H 3.394566 2.142793 1.087559 0.000000 25 H 2.156147 1.087342 2.155779 2.460462 0.000000 26 H 1.087086 2.157622 3.405132 4.290690 2.487258 27 H 2.157252 3.399667 3.871187 4.958567 4.301034 28 H 3.393946 3.870911 3.397921 4.310244 4.958247 29 C 9.424043 8.989486 7.677249 7.570718 9.788101 30 H 9.891446 9.355667 7.996417 7.779926 10.102214 31 H 9.964037 9.656174 8.385563 8.382452 10.516099 32 H 9.773670 9.295370 8.001691 7.844311 10.045988 33 H 7.656876 7.323828 6.045852 6.099165 8.201253 34 H 7.712644 7.246612 6.047544 5.969915 7.981296 26 27 28 29 30 26 H 0.000000 27 H 2.487823 0.000000 28 H 4.289292 2.457796 0.000000 29 C 10.490093 9.225783 6.830877 0.000000 30 H 10.973131 9.824251 7.418276 1.098724 0.000000 31 H 11.014715 9.540733 7.121930 1.098944 1.760382 32 H 10.823578 9.660052 7.347498 1.095597 1.774595 33 H 8.725413 7.375323 4.933565 2.204969 2.571413 34 H 8.723767 7.743797 5.653758 2.711699 3.498046 31 32 33 34 31 H 0.000000 32 H 1.774041 0.000000 33 H 2.578429 3.106336 0.000000 34 H 3.465802 2.391742 3.067673 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2648722 0.3019734 0.2979935 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5717707822 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936971527 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011315001 -0.011111709 0.007118584 2 6 -0.011986373 0.011395584 -0.006471869 3 6 0.000490614 -0.001296587 -0.001231786 4 1 -0.000454680 0.001400321 0.000063799 5 6 -0.000112103 -0.000064156 -0.000108247 6 1 0.000004490 -0.000021474 -0.000010904 7 1 -0.000003153 0.000052943 -0.000052275 8 1 0.000021506 0.000020925 -0.000003650 9 14 -0.000157981 0.000093185 -0.000030891 10 6 -0.000025835 -0.000035209 -0.000053083 11 1 0.000070784 -0.000047478 0.000078920 12 1 0.000014216 0.000091973 -0.000001914 13 1 -0.000034633 -0.000063122 -0.000071447 14 6 -0.000001855 -0.000039297 -0.000039833 15 1 0.000042172 -0.000008261 -0.000000540 16 1 -0.000021624 -0.000012916 -0.000030385 17 1 -0.000024791 -0.000024003 0.000029216 18 6 -0.000025317 0.000008214 0.000025746 19 6 0.000024269 -0.000058083 -0.000022973 20 6 0.000000490 0.000008229 -0.000000013 21 6 0.000003784 0.000002142 0.000002737 22 6 -0.000004080 0.000000319 0.000006934 23 6 -0.000032875 0.000068777 0.000034375 24 1 0.000001664 -0.000010000 -0.000003798 25 1 -0.000001095 -0.000002794 0.000000071 26 1 -0.000001900 0.000001402 0.000001658 27 1 -0.000002541 0.000003674 0.000002721 28 1 -0.000001215 0.000002308 -0.000000209 29 6 0.000829351 -0.000565223 0.000721736 30 1 0.000026713 0.000012670 0.000120718 31 1 0.000085943 0.000062190 0.000013613 32 1 -0.000030912 0.000000407 -0.000068899 33 1 0.000460956 -0.000579612 0.000304375 34 1 -0.000468988 0.000714660 -0.000322485 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986373 RMS 0.002478075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019359734 RMS 0.001477730 Search for a local minimum. Step number 154 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847143 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05862 -0.00048 0.00000 -0.00123 -0.00123 2.05739 R4 2.87210 -0.00111 0.00000 -0.00287 -0.00287 2.86923 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92565 -0.00009 0.00000 -0.00023 -0.00023 2.92542 R8 3.63936 -0.00004 0.00000 -0.00011 -0.00011 3.63925 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06789 -0.00003 0.00000 -0.00008 -0.00008 2.06782 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57629 -0.00004 0.00000 -0.00009 -0.00009 3.57619 R13 3.58872 -0.00006 0.00000 -0.00015 -0.00015 3.58858 R14 3.58784 0.00000 0.00000 0.00001 0.00001 3.58785 R15 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R16 2.07101 -0.00002 0.00000 -0.00006 -0.00006 2.07095 R17 2.07116 0.00001 0.00000 0.00003 0.00003 2.07118 R18 2.07247 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R20 2.06949 0.00000 0.00000 0.00001 0.00001 2.06950 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65800 0.00001 0.00000 0.00002 0.00002 2.65802 R23 2.63672 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00001 0.00001 2.05765 R25 2.63884 0.00001 0.00000 0.00001 0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63971 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 0.00001 0.00000 0.00003 0.00003 2.07632 R33 2.07670 0.00003 0.00000 0.00008 0.00008 2.07678 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17276 -0.00082 0.00000 -0.00212 -0.00212 2.17064 A2 2.09385 -0.00025 0.00000 -0.00064 -0.00064 2.09321 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25288 -0.00047 0.00000 -0.00122 -0.00122 2.25166 A5 2.03694 -0.00051 0.00000 -0.00131 -0.00131 2.03563 A6 1.99337 0.00098 0.00000 0.00253 0.00253 1.99589 A7 1.88716 0.00007 0.00000 0.00016 0.00016 1.88732 A8 1.90992 0.00003 0.00000 -0.00026 -0.00026 1.90967 A9 2.03665 -0.00025 0.00000 -0.00034 -0.00034 2.03631 A10 1.85264 0.00038 0.00000 -0.00001 -0.00001 1.85263 A11 1.85176 -0.00038 0.00000 -0.00007 -0.00007 1.85170 A12 1.91606 0.00020 0.00000 0.00054 0.00054 1.91660 A13 1.93285 0.00003 0.00000 0.00008 0.00008 1.93293 A14 1.95277 -0.00009 0.00000 -0.00024 -0.00024 1.95253 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87960 0.00002 0.00000 0.00006 0.00006 1.87966 A17 1.86953 0.00000 0.00000 -0.00001 -0.00001 1.86952 A18 1.88141 0.00004 0.00000 0.00010 0.00010 1.88151 A19 1.91962 0.00002 0.00000 0.00004 0.00004 1.91966 A20 1.97544 -0.00006 0.00000 -0.00016 -0.00016 1.97528 A21 1.87242 0.00001 0.00000 0.00003 0.00003 1.87245 A22 1.90908 0.00003 0.00000 0.00007 0.00007 1.90915 A23 1.92248 -0.00002 0.00000 -0.00005 -0.00005 1.92243 A24 1.86353 0.00002 0.00000 0.00006 0.00006 1.86360 A25 1.94287 -0.00001 0.00000 -0.00002 -0.00002 1.94285 A26 1.92064 -0.00004 0.00000 -0.00011 -0.00011 1.92053 A27 1.96163 0.00001 0.00000 0.00003 0.00003 1.96166 A28 1.88169 0.00003 0.00000 0.00007 0.00007 1.88176 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87388 0.00001 0.00000 0.00003 0.00003 1.87392 A31 1.91081 0.00000 0.00000 -0.00001 -0.00001 1.91080 A32 1.95830 0.00001 0.00000 0.00003 0.00003 1.95833 A33 1.96235 -0.00005 0.00000 -0.00012 -0.00012 1.96223 A34 1.87423 0.00000 0.00000 0.00000 0.00000 1.87423 A35 1.87499 0.00003 0.00000 0.00007 0.00007 1.87506 A36 1.87923 0.00001 0.00000 0.00004 0.00004 1.87927 A37 2.10204 0.00000 0.00000 -0.00001 -0.00001 2.10203 A38 2.13589 0.00000 0.00000 0.00000 0.00000 2.13589 A39 2.04526 0.00000 0.00000 0.00001 0.00001 2.04526 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09512 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09246 A52 2.12193 0.00000 0.00000 -0.00001 -0.00001 2.12192 A53 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A54 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88395 0.00002 0.00000 0.00005 0.00005 1.88400 A60 1.88282 0.00001 0.00000 0.00003 0.00003 1.88284 D1 3.11859 -0.00026 0.00000 0.00005 0.00005 3.11864 D2 -0.02169 0.00028 0.00000 -0.00001 -0.00001 -0.02170 D3 0.00827 -0.00027 0.00000 0.00003 0.00003 0.00830 D4 -3.13202 0.00027 0.00000 -0.00003 -0.00003 -3.13204 D5 2.14616 0.00001 0.00000 0.00002 0.00002 2.14618 D6 -2.06432 -0.00004 0.00000 -0.00011 -0.00011 -2.06442 D7 0.04003 -0.00001 0.00000 -0.00003 -0.00003 0.04000 D8 -1.02545 -0.00001 0.00000 -0.00002 -0.00002 -1.02547 D9 1.04726 -0.00006 0.00000 -0.00014 -0.00014 1.04711 D10 -3.13158 -0.00003 0.00000 -0.00007 -0.00007 -3.13165 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87628 0.00059 0.00000 0.00006 0.00006 2.87634 D13 0.68793 0.00049 0.00000 -0.00019 -0.00019 0.68774 D14 1.74405 0.00056 0.00000 0.00006 0.00006 1.74410 D15 -0.26659 0.00006 0.00000 0.00012 0.00012 -0.26648 D16 -2.45494 -0.00004 0.00000 -0.00013 -0.00013 -2.45507 D17 0.96486 0.00015 0.00000 0.00010 0.00010 0.96496 D18 3.06199 0.00014 0.00000 0.00007 0.00007 3.06206 D19 -1.11389 0.00013 0.00000 0.00004 0.00004 -1.11385 D20 -1.06777 -0.00015 0.00000 0.00004 0.00004 -1.06773 D21 1.02937 -0.00016 0.00000 0.00001 0.00001 1.02938 D22 3.13667 -0.00017 0.00000 -0.00001 -0.00001 3.13665 D23 -3.06203 0.00000 0.00000 -0.00013 -0.00013 -3.06216 D24 -0.96490 -0.00001 0.00000 -0.00016 -0.00016 -0.96506 D25 1.14241 -0.00002 0.00000 -0.00019 -0.00019 1.14222 D26 1.04088 0.00011 0.00000 -0.00007 -0.00007 1.04080 D27 -1.10026 0.00010 0.00000 -0.00008 -0.00008 -1.10035 D28 3.13186 0.00010 0.00000 -0.00009 -0.00009 3.13177 D29 -3.13920 -0.00025 0.00000 -0.00013 -0.00013 -3.13933 D30 1.00284 -0.00025 0.00000 -0.00014 -0.00014 1.00270 D31 -1.04822 -0.00025 0.00000 -0.00015 -0.00015 -1.04837 D32 -1.14438 0.00009 0.00000 0.00008 0.00008 -1.14430 D33 2.99766 0.00008 0.00000 0.00007 0.00007 2.99773 D34 0.94660 0.00008 0.00000 0.00006 0.00006 0.94666 D35 -3.09219 -0.00004 0.00000 -0.00011 -0.00011 -3.09231 D36 -1.00709 -0.00004 0.00000 -0.00011 -0.00011 -1.00720 D37 1.08033 -0.00005 0.00000 -0.00012 -0.00012 1.08022 D38 -0.91240 -0.00009 0.00000 -0.00024 -0.00024 -0.91264 D39 1.17270 -0.00009 0.00000 -0.00023 -0.00023 1.17246 D40 -3.02306 -0.00009 0.00000 -0.00024 -0.00024 -3.02331 D41 1.13070 -0.00006 0.00000 -0.00015 -0.00015 1.13055 D42 -3.06738 -0.00005 0.00000 -0.00014 -0.00014 -3.06752 D43 -0.97995 -0.00006 0.00000 -0.00015 -0.00015 -0.98011 D44 -2.91003 0.00002 0.00000 0.00006 0.00006 -2.90997 D45 -0.83092 0.00003 0.00000 0.00008 0.00008 -0.83084 D46 1.29052 0.00002 0.00000 0.00005 0.00005 1.29058 D47 1.22617 0.00003 0.00000 0.00007 0.00007 1.22624 D48 -2.97791 0.00003 0.00000 0.00008 0.00008 -2.97782 D49 -0.85646 0.00002 0.00000 0.00006 0.00006 -0.85640 D50 -0.85377 0.00002 0.00000 0.00005 0.00005 -0.85372 D51 1.22534 0.00002 0.00000 0.00006 0.00006 1.22540 D52 -2.93641 0.00002 0.00000 0.00004 0.00004 -2.93637 D53 1.23240 -0.00007 0.00000 -0.00019 -0.00019 1.23221 D54 -1.90810 -0.00008 0.00000 -0.00021 -0.00021 -1.90830 D55 -2.96163 -0.00006 0.00000 -0.00015 -0.00015 -2.96178 D56 0.18106 -0.00007 0.00000 -0.00017 -0.00017 0.18089 D57 -0.89040 -0.00002 0.00000 -0.00005 -0.00005 -0.89046 D58 2.25228 -0.00003 0.00000 -0.00007 -0.00007 2.25221 D59 -3.13761 -0.00001 0.00000 -0.00002 -0.00002 -3.13763 D60 0.00688 -0.00001 0.00000 -0.00001 -0.00001 0.00686 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13976 0.00001 0.00000 0.00002 0.00002 3.13978 D64 -0.00544 0.00001 0.00000 0.00002 0.00002 -0.00542 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13722 0.00000 0.00000 0.00001 0.00001 3.13722 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00318 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D76 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D77 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13967 D81 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D82 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 Item Value Threshold Converged? Maximum Force 0.019360 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028927 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.249518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355505 0.680903 0.326111 2 6 0 0.443531 -0.178195 0.949452 3 6 0 1.521860 0.096300 1.982498 4 1 0 2.427081 0.437589 1.451721 5 6 0 1.908777 -1.226979 2.686588 6 1 0 2.211271 -1.984604 1.951704 7 1 0 2.740540 -1.089487 3.384179 8 1 0 1.063869 -1.642619 3.249748 9 14 0 1.133835 1.447060 3.299169 10 6 0 -0.409273 0.966455 4.283633 11 1 0 -0.679239 1.745056 5.006717 12 1 0 -1.259389 0.829001 3.605840 13 1 0 -0.276816 0.029410 4.836507 14 6 0 0.890023 3.174258 2.548489 15 1 0 0.909952 3.926091 3.346663 16 1 0 1.682457 3.431952 1.835810 17 1 0 -0.069094 3.272494 2.029102 18 6 0 2.637380 1.558339 4.453154 19 6 0 3.850415 2.107687 3.993780 20 6 0 4.972132 2.197404 4.818732 21 6 0 4.907691 1.739052 6.136210 22 6 0 3.717679 1.193000 6.618082 23 6 0 2.600525 1.104918 5.784121 24 1 0 1.683853 0.677046 6.183397 25 1 0 3.657943 0.836002 7.643410 26 1 0 5.779031 1.808777 6.782476 27 1 0 5.894985 2.626252 4.435653 28 1 0 3.925919 2.477201 2.972320 29 6 0 -1.375876 0.294071 -0.707365 30 1 0 -2.383284 0.625965 -0.420647 31 1 0 -1.159070 0.759737 -1.678918 32 1 0 -1.407002 -0.791234 -0.854020 33 1 0 -0.274271 1.746691 0.533031 34 1 0 0.321943 -1.234966 0.694066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570967 1.518329 0.000000 4 H 3.011475 2.136805 1.103462 0.000000 5 C 3.786665 2.502905 1.548068 2.136427 0.000000 6 H 4.041759 2.718920 2.192350 2.482656 1.097977 7 H 4.698036 3.469091 2.203629 2.482863 1.094242 8 H 3.995125 2.796554 2.199890 3.068960 1.097167 9 Si 3.412359 2.939241 1.925808 2.470745 2.850662 10 C 3.968174 3.626880 3.127565 4.042812 3.568622 11 H 4.810956 4.628273 4.087681 4.898642 4.573163 12 H 3.405225 3.312217 3.302640 4.287598 3.887076 13 H 4.557883 3.958686 3.374177 4.351372 3.313228 14 C 3.564704 3.741017 3.192708 3.324876 4.519714 15 H 4.610462 4.775912 4.111287 4.249957 5.290320 16 H 3.741757 3.918383 3.342736 3.109372 4.741380 17 H 3.114250 3.651805 3.552677 3.821118 4.958782 18 C 5.172981 4.483799 3.079949 3.210749 3.377812 19 C 5.759971 5.108820 3.676017 3.358149 4.074150 20 C 7.132120 6.412724 4.935914 4.572854 5.065233 21 C 7.910635 7.106828 5.604981 5.458174 5.448918 22 C 7.512787 6.688317 5.245285 5.378436 4.958334 23 C 6.221556 5.447295 4.078378 4.386923 3.938396 24 H 6.202160 5.446468 4.243944 4.795673 3.987929 25 H 8.347136 7.494672 6.095567 6.325406 5.646730 26 H 8.977153 8.151060 6.640472 6.444584 6.400857 27 H 7.729252 7.052437 5.616303 5.071533 5.813473 28 H 5.344127 4.823914 3.525328 2.952753 4.227464 29 C 1.502954 2.505658 3.958705 4.375470 4.962001 30 H 2.161610 3.242642 4.615820 5.165352 5.613386 31 H 2.161498 3.218133 4.586229 4.771285 5.693538 32 H 2.159986 2.655711 4.172742 4.639681 4.870335 33 H 1.088723 2.096147 2.837399 3.139275 4.271560 34 H 2.065158 1.093970 2.207289 2.793401 2.547204 6 7 8 9 10 6 H 0.000000 7 H 1.770125 0.000000 8 H 1.765900 1.770664 0.000000 9 Si 3.840943 3.003797 3.090866 0.000000 10 C 4.584091 3.867459 3.169595 1.892441 0.000000 11 H 5.621256 4.728864 4.195439 2.508338 1.096336 12 H 4.764244 4.441752 3.410753 2.490695 1.095899 13 H 4.309166 3.530669 2.666631 2.522513 1.096024 14 C 5.358704 4.722532 4.870758 1.898994 3.094073 15 H 6.210931 5.339334 5.571680 2.489574 3.373087 16 H 5.443543 4.894936 5.304068 2.526302 4.055348 17 H 5.730893 5.362570 5.189597 2.528303 3.242908 18 C 4.357897 2.857330 3.764340 1.898608 3.108240 19 C 4.858365 3.438802 4.731090 2.880750 4.419430 20 C 5.773335 4.223932 5.699299 4.195785 5.546268 21 C 6.216622 4.502317 5.877272 4.730333 5.683225 22 C 5.843075 4.077092 5.140926 4.213785 4.746863 23 C 4.938024 3.254956 4.041450 2.905723 3.365935 24 H 5.026905 3.474601 3.790979 3.035492 2.841485 25 H 6.514921 4.763422 5.672482 5.061318 5.277060 26 H 7.103169 5.401924 6.828254 5.817398 6.726725 27 H 6.403104 4.986265 6.555098 5.034942 6.520867 28 H 4.887677 3.781008 5.024064 2.993953 4.774493 29 C 5.013046 5.966560 5.036056 4.866245 5.128010 30 H 5.792500 6.608558 5.522783 5.184723 5.113013 31 H 5.663217 6.652934 5.916462 5.523692 6.013064 32 H 4.731608 5.937456 4.865281 5.358617 5.520906 33 H 4.702458 5.026135 4.545172 3.118343 3.833277 34 H 2.390224 3.620425 2.692238 3.826093 4.273865 11 12 13 14 15 11 H 0.000000 12 H 1.771493 0.000000 13 H 1.770412 1.766164 0.000000 14 C 3.247782 3.352341 4.060370 0.000000 15 H 3.168315 3.790143 4.337301 1.096692 0.000000 16 H 4.298590 4.308459 4.941682 1.096481 1.767375 17 H 3.401696 3.142223 4.294446 1.095134 1.766830 18 C 3.367678 4.053971 3.313174 3.048311 3.132823 19 C 4.655675 5.281631 4.697175 3.462710 3.517339 20 C 5.672561 6.494265 5.679082 4.771987 4.653670 21 C 5.699963 6.727840 5.611703 5.574335 5.342904 22 C 4.715311 5.829005 4.525919 5.336910 5.104439 23 C 3.430887 4.440717 3.214620 4.204438 4.093685 24 H 2.847705 3.915298 2.465313 4.480936 4.382040 25 H 5.156518 6.362560 4.900166 6.251963 5.963399 26 H 6.698256 7.783979 6.605015 6.610112 6.324220 27 H 6.657555 7.423191 6.707861 5.376928 5.265552 28 H 5.087464 5.477712 5.208632 3.143594 3.366819 29 C 5.936446 4.347811 5.657958 4.902077 5.903535 30 H 5.797622 4.185327 5.694800 5.101382 5.994069 31 H 6.774866 5.286164 6.615324 5.282013 6.289922 32 H 6.427335 4.747347 5.859425 5.707758 6.728088 33 H 4.491979 3.354813 4.633462 2.730495 3.750827 34 H 5.336840 3.903716 4.372296 4.816934 5.832542 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357498 4.017382 0.000000 19 C 3.333250 4.536440 1.408638 0.000000 20 C 4.609110 5.861042 2.448085 1.395294 0.000000 21 C 5.635732 6.632357 2.831898 2.417380 1.396419 22 C 5.659078 6.302594 2.446923 2.782307 2.412496 23 C 4.674087 5.091701 1.406563 2.402725 2.783886 24 H 5.146943 5.202628 2.163245 3.396342 3.871250 25 H 6.661059 7.165734 3.426521 3.869628 3.399898 26 H 6.624660 7.677082 3.918983 3.403782 2.158334 27 H 5.015350 6.463695 3.428226 2.155094 1.087344 28 H 2.690042 4.181181 2.167374 1.088863 2.140581 29 C 5.066304 4.250522 6.658495 7.259758 8.628884 30 H 5.430968 4.284958 7.059060 7.780853 9.166388 31 H 5.250554 4.609925 7.256246 7.687094 9.048645 32 H 5.883471 5.159096 7.074151 7.716562 9.044635 33 H 2.892426 2.146719 4.886774 5.396308 6.789340 34 H 4.993466 4.717248 5.224418 5.874653 7.100584 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418493 1.396884 0.000000 24 H 3.394585 2.142804 1.087558 0.000000 25 H 2.156158 1.087342 2.155784 2.460475 0.000000 26 H 1.087086 2.157632 3.405148 4.290710 2.487269 27 H 2.157259 3.399686 3.871213 4.958593 4.301052 28 H 3.393956 3.870932 3.397948 4.310270 4.958268 29 C 9.402430 8.967416 7.655627 7.549252 9.765678 30 H 9.868619 9.332041 7.972885 7.756134 10.078172 31 H 9.941874 9.633826 8.363651 8.360924 10.493580 32 H 9.754024 9.275335 7.982516 7.825245 10.025361 33 H 7.632064 7.298637 6.020820 6.074951 8.176133 34 H 7.713027 7.247069 6.047780 5.970205 7.981929 26 27 28 29 30 26 H 0.000000 27 H 2.487828 0.000000 28 H 4.289301 2.457800 0.000000 29 C 10.468273 9.206255 6.812868 0.000000 30 H 10.950224 9.803802 7.399009 1.098741 0.000000 31 H 10.992403 9.520061 7.102169 1.098984 1.760637 32 H 10.803480 9.642554 7.332365 1.095611 1.774652 33 H 8.700683 7.352810 4.911759 2.205044 2.571665 34 H 8.724271 7.743854 5.653253 2.680402 3.467550 31 32 33 34 31 H 0.000000 32 H 1.774102 0.000000 33 H 2.578694 3.106130 0.000000 34 H 3.435592 2.362778 3.044943 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2656493 0.3029304 0.2989458 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6625115950 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000290 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937197403 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005034142 0.006688374 -0.005759487 2 6 0.004377393 -0.006534199 0.006391544 3 6 0.001541788 -0.001722185 -0.000347993 4 1 -0.000467011 0.001334520 0.000089395 5 6 0.000115005 0.000053521 0.000059005 6 1 -0.000015212 0.000009645 -0.000000571 7 1 0.000017353 -0.000032096 0.000013388 8 1 -0.000001125 -0.000003606 0.000012799 9 14 0.000059658 -0.000050299 0.000026324 10 6 -0.000015006 -0.000021302 -0.000034167 11 1 0.000050181 -0.000053421 0.000068518 12 1 -0.000046133 0.000094131 0.000016932 13 1 -0.000031697 -0.000054842 -0.000089972 14 6 -0.000025146 0.000006343 -0.000005472 15 1 0.000036963 0.000010301 -0.000003127 16 1 -0.000027759 -0.000018703 -0.000027983 17 1 -0.000017160 0.000032264 0.000039608 18 6 -0.000030162 0.000024026 0.000039237 19 6 0.000014451 -0.000056937 -0.000014390 20 6 -0.000005046 0.000003666 0.000004705 21 6 -0.000005110 -0.000000504 0.000001060 22 6 -0.000000197 0.000002144 -0.000001586 23 6 -0.000022793 0.000078156 0.000021465 24 1 0.000001621 -0.000010411 -0.000002798 25 1 -0.000000466 -0.000003059 0.000000300 26 1 -0.000001999 0.000001336 0.000002184 27 1 -0.000002032 0.000003387 0.000002884 28 1 -0.000001190 0.000000195 0.000002277 29 6 -0.000486103 0.000328330 -0.000412502 30 1 -0.000019509 -0.000041089 -0.000054433 31 1 -0.000068345 -0.000003237 0.000000457 32 1 0.000048154 0.000003903 0.000009717 33 1 -0.000232858 0.000343045 -0.000210269 34 1 0.000293633 -0.000411396 0.000162952 ------------------------------------------------------------------- Cartesian Forces: Max 0.006688374 RMS 0.001450281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011230878 RMS 0.000863989 Search for a local minimum. Step number 155 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845518 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84284 R3 2.05739 0.00028 0.00000 0.00124 0.00124 2.05862 R4 2.86923 0.00065 0.00000 0.00287 0.00287 2.87210 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92542 0.00005 0.00000 0.00022 0.00022 2.92564 R8 3.63925 0.00002 0.00000 0.00011 0.00011 3.63936 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06782 0.00002 0.00000 0.00008 0.00008 2.06789 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57619 0.00002 0.00000 0.00009 0.00009 3.57628 R13 3.58858 0.00003 0.00000 0.00015 0.00015 3.58873 R14 3.58785 0.00000 0.00000 -0.00001 -0.00001 3.58784 R15 2.07177 0.00000 0.00000 -0.00001 -0.00001 2.07177 R16 2.07095 0.00001 0.00000 0.00006 0.00006 2.07100 R17 2.07118 -0.00001 0.00000 -0.00002 -0.00002 2.07116 R18 2.07245 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06949 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65802 -0.00001 0.00000 -0.00003 -0.00003 2.65799 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63885 0.00000 0.00000 -0.00001 -0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R33 2.07678 -0.00002 0.00000 -0.00008 -0.00008 2.07670 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17064 0.00048 0.00000 0.00213 0.00213 2.17277 A2 2.09321 0.00014 0.00000 0.00064 0.00064 2.09385 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25166 0.00027 0.00000 0.00121 0.00121 2.25287 A5 2.03563 0.00029 0.00000 0.00131 0.00131 2.03694 A6 1.99589 -0.00057 0.00000 -0.00252 -0.00252 1.99337 A7 1.88732 -0.00003 0.00000 -0.00017 -0.00017 1.88714 A8 1.90967 0.00019 0.00000 0.00027 0.00027 1.90993 A9 2.03631 -0.00005 0.00000 0.00031 0.00031 2.03662 A10 1.85263 0.00038 0.00000 0.00002 0.00002 1.85265 A11 1.85170 -0.00034 0.00000 0.00006 0.00006 1.85175 A12 1.91660 -0.00013 0.00000 -0.00051 -0.00051 1.91609 A13 1.93293 -0.00002 0.00000 -0.00008 -0.00008 1.93285 A14 1.95253 0.00005 0.00000 0.00024 0.00024 1.95277 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87966 -0.00001 0.00000 -0.00006 -0.00006 1.87960 A17 1.86952 0.00000 0.00000 0.00000 0.00000 1.86953 A18 1.88151 -0.00002 0.00000 -0.00010 -0.00010 1.88140 A19 1.91966 0.00000 0.00000 -0.00002 -0.00002 1.91964 A20 1.97528 0.00003 0.00000 0.00012 0.00012 1.97540 A21 1.87245 -0.00001 0.00000 -0.00002 -0.00002 1.87243 A22 1.90915 -0.00001 0.00000 -0.00005 -0.00005 1.90910 A23 1.92243 0.00001 0.00000 0.00003 0.00003 1.92246 A24 1.86360 -0.00001 0.00000 -0.00006 -0.00006 1.86354 A25 1.94285 0.00001 0.00000 0.00003 0.00003 1.94288 A26 1.92053 0.00003 0.00000 0.00012 0.00012 1.92064 A27 1.96166 -0.00001 0.00000 -0.00006 -0.00006 1.96161 A28 1.88176 -0.00002 0.00000 -0.00007 -0.00007 1.88168 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87392 -0.00001 0.00000 -0.00003 -0.00003 1.87389 A31 1.91080 0.00001 0.00000 0.00002 0.00002 1.91083 A32 1.95833 -0.00001 0.00000 -0.00005 -0.00005 1.95828 A33 1.96223 0.00003 0.00000 0.00012 0.00012 1.96235 A34 1.87423 0.00000 0.00000 -0.00001 -0.00001 1.87422 A35 1.87506 -0.00002 0.00000 -0.00007 -0.00007 1.87500 A36 1.87927 -0.00001 0.00000 -0.00004 -0.00004 1.87923 A37 2.10203 0.00000 0.00000 0.00002 0.00002 2.10205 A38 2.13589 0.00000 0.00000 -0.00001 -0.00001 2.13588 A39 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 A40 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09512 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09246 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 0.00001 0.00001 2.12193 A53 2.09014 0.00000 0.00000 -0.00001 -0.00001 2.09013 A54 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88400 -0.00001 0.00000 -0.00005 -0.00005 1.88395 A60 1.88284 -0.00001 0.00000 -0.00003 -0.00003 1.88282 D1 3.11864 -0.00029 0.00000 -0.00005 -0.00005 3.11859 D2 -0.02170 0.00029 0.00000 0.00004 0.00004 -0.02166 D3 0.00830 -0.00029 0.00000 -0.00006 -0.00006 0.00824 D4 -3.13204 0.00029 0.00000 0.00003 0.00003 -3.13201 D5 2.14618 -0.00004 0.00000 -0.00019 -0.00019 2.14599 D6 -2.06442 -0.00001 0.00000 -0.00006 -0.00006 -2.06449 D7 0.04000 -0.00003 0.00000 -0.00014 -0.00014 0.03986 D8 -1.02547 -0.00003 0.00000 -0.00013 -0.00013 -1.02560 D9 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D10 -3.13165 -0.00002 0.00000 -0.00008 -0.00008 -3.13173 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87634 0.00055 0.00000 -0.00008 -0.00008 2.87626 D13 0.68774 0.00059 0.00000 0.00015 0.00015 0.68789 D14 1.74410 0.00052 0.00000 -0.00009 -0.00009 1.74401 D15 -0.26648 -0.00002 0.00000 -0.00017 -0.00017 -0.26665 D16 -2.45507 0.00002 0.00000 0.00006 0.00006 -2.45502 D17 0.96496 0.00008 0.00000 -0.00015 -0.00015 0.96480 D18 3.06206 0.00009 0.00000 -0.00012 -0.00012 3.06194 D19 -1.11385 0.00009 0.00000 -0.00009 -0.00009 -1.11394 D20 -1.06773 -0.00019 0.00000 -0.00010 -0.00010 -1.06782 D21 1.02938 -0.00018 0.00000 -0.00006 -0.00006 1.02932 D22 3.13665 -0.00017 0.00000 -0.00004 -0.00004 3.13662 D23 -3.06216 0.00007 0.00000 0.00007 0.00007 -3.06209 D24 -0.96506 0.00007 0.00000 0.00010 0.00010 -0.96495 D25 1.14222 0.00008 0.00000 0.00013 0.00013 1.14235 D26 1.04080 0.00011 0.00000 -0.00011 -0.00011 1.04070 D27 -1.10035 0.00011 0.00000 -0.00011 -0.00011 -1.10046 D28 3.13177 0.00011 0.00000 -0.00010 -0.00010 3.13167 D29 -3.13933 -0.00021 0.00000 -0.00009 -0.00009 -3.13942 D30 1.00270 -0.00022 0.00000 -0.00010 -0.00010 1.00260 D31 -1.04837 -0.00021 0.00000 -0.00008 -0.00008 -1.04845 D32 -1.14430 0.00000 0.00000 -0.00027 -0.00027 -1.14458 D33 2.99773 -0.00001 0.00000 -0.00028 -0.00028 2.99745 D34 0.94666 0.00000 0.00000 -0.00027 -0.00027 0.94640 D35 -3.09231 -0.00008 0.00000 -0.00035 -0.00035 -3.09266 D36 -1.00720 -0.00008 0.00000 -0.00034 -0.00034 -1.00754 D37 1.08022 -0.00008 0.00000 -0.00034 -0.00034 1.07988 D38 -0.91264 -0.00005 0.00000 -0.00024 -0.00024 -0.91288 D39 1.17246 -0.00005 0.00000 -0.00024 -0.00024 1.17223 D40 -3.02331 -0.00005 0.00000 -0.00023 -0.00023 -3.02354 D41 1.13055 -0.00007 0.00000 -0.00032 -0.00032 1.13023 D42 -3.06752 -0.00007 0.00000 -0.00032 -0.00032 -3.06784 D43 -0.98011 -0.00007 0.00000 -0.00031 -0.00031 -0.98042 D44 -2.90997 0.00003 0.00000 0.00015 0.00015 -2.90982 D45 -0.83084 0.00003 0.00000 0.00013 0.00013 -0.83072 D46 1.29058 0.00003 0.00000 0.00013 0.00013 1.29071 D47 1.22624 0.00003 0.00000 0.00012 0.00012 1.22636 D48 -2.97782 0.00002 0.00000 0.00010 0.00010 -2.97772 D49 -0.85640 0.00003 0.00000 0.00011 0.00011 -0.85629 D50 -0.85372 0.00003 0.00000 0.00015 0.00015 -0.85357 D51 1.22540 0.00003 0.00000 0.00013 0.00013 1.22553 D52 -2.93637 0.00003 0.00000 0.00014 0.00014 -2.93623 D53 1.23221 -0.00004 0.00000 -0.00018 -0.00018 1.23202 D54 -1.90830 -0.00005 0.00000 -0.00021 -0.00021 -1.90851 D55 -2.96178 -0.00005 0.00000 -0.00021 -0.00021 -2.96199 D56 0.18089 -0.00005 0.00000 -0.00023 -0.00023 0.18066 D57 -0.89046 -0.00006 0.00000 -0.00028 -0.00028 -0.89074 D58 2.25221 -0.00007 0.00000 -0.00031 -0.00031 2.25191 D59 -3.13763 -0.00001 0.00000 -0.00002 -0.00002 -3.13765 D60 0.00686 -0.00001 0.00000 -0.00003 -0.00003 0.00684 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13978 0.00001 0.00000 0.00002 0.00002 3.13980 D64 -0.00542 0.00001 0.00000 0.00003 0.00003 -0.00538 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00077 D66 3.13722 0.00000 0.00000 0.00001 0.00001 3.13723 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14128 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D73 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00193 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00115 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13968 D81 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D82 0.00113 0.00000 0.00000 -0.00001 -0.00001 0.00112 Item Value Threshold Converged? Maximum Force 0.011231 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.668702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368427 0.688778 0.313590 2 6 0 0.447543 -0.184661 0.951839 3 6 0 1.526118 0.092385 1.986180 4 1 0 2.431261 0.433642 1.455324 5 6 0 1.913900 -1.229496 2.692672 6 1 0 2.217340 -1.987993 1.959122 7 1 0 2.745239 -1.090382 3.390508 8 1 0 1.069055 -1.644963 3.256113 9 14 0 1.136658 1.444408 3.301211 10 6 0 -0.406600 0.963869 4.285562 11 1 0 -0.677210 1.742918 5.007916 12 1 0 -1.256513 0.825416 3.607671 13 1 0 -0.273829 0.027355 4.839234 14 6 0 0.892023 3.170770 2.548676 15 1 0 0.911285 3.923453 3.346078 16 1 0 1.684530 3.428169 1.835980 17 1 0 -0.066968 3.268037 2.028886 18 6 0 2.639663 1.557924 4.455672 19 6 0 3.852599 2.107319 3.996131 20 6 0 4.973905 2.198676 4.821456 21 6 0 4.909130 1.741970 6.139482 22 6 0 3.719204 1.195912 6.621522 23 6 0 2.602469 1.106184 5.787186 24 1 0 1.685849 0.678332 6.186602 25 1 0 3.659206 0.840185 7.647276 26 1 0 5.780150 1.812974 6.786041 27 1 0 5.896702 2.627518 4.438234 28 1 0 3.928355 2.475571 2.974236 29 6 0 -1.389168 0.300679 -0.721097 30 1 0 -2.396970 0.632228 -0.435430 31 1 0 -1.172320 0.765567 -1.692967 32 1 0 -1.419601 -0.784760 -0.866795 33 1 0 -0.289643 1.755912 0.517946 34 1 0 0.328941 -1.243267 0.699355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596641 1.519849 0.000000 4 H 3.034289 2.137975 1.103426 0.000000 5 C 3.814292 2.504472 1.548184 2.136520 0.000000 6 H 4.069284 2.720075 2.192371 2.482718 1.097948 7 H 4.725225 3.470856 2.203935 2.483176 1.094282 8 H 4.021337 2.797935 2.200004 3.069047 1.097198 9 Si 3.429598 2.940799 1.925864 2.470819 2.850296 10 C 3.981670 3.628001 3.127625 4.042876 3.568314 11 H 4.821126 4.629513 4.087763 4.898746 4.572685 12 H 3.414431 3.313232 3.302969 4.287862 3.887338 13 H 4.574700 3.959440 3.374011 4.351256 3.312636 14 C 3.569962 3.742508 3.192950 3.325138 4.519657 15 H 4.614842 4.777451 4.111499 4.250183 5.290090 16 H 3.746541 3.919743 3.342919 3.109614 4.741347 17 H 3.112185 3.653201 3.553099 3.821508 4.959057 18 C 5.192385 4.485403 3.079963 3.210845 3.377071 19 C 5.778445 5.110312 3.675918 3.358138 4.073315 20 C 7.151305 6.414218 4.935837 4.572879 5.064357 21 C 7.931131 7.108397 5.604982 5.458287 5.448075 22 C 7.533653 6.689922 5.245359 5.378611 4.957579 23 C 6.241851 5.448905 4.078476 4.387100 3.937708 24 H 6.221931 5.448018 4.244101 4.795884 3.987400 25 H 8.368256 7.496264 6.095677 6.325614 5.646041 26 H 8.997857 8.152617 6.640473 6.444699 6.400014 27 H 7.747467 7.053839 5.616179 5.071501 5.812595 28 H 5.360410 4.825244 3.525134 2.952601 4.226680 29 C 1.504364 2.531358 3.983921 4.398883 4.990542 30 H 2.163149 3.268498 4.641794 5.189047 5.642219 31 H 2.162964 3.243746 4.612035 4.796636 5.721788 32 H 2.160924 2.674654 4.193580 4.658957 4.896919 33 H 1.089377 2.120738 2.867057 3.167080 4.300894 34 H 2.089961 1.094742 2.207514 2.793432 2.546683 6 7 8 9 10 6 H 0.000000 7 H 1.770098 0.000000 8 H 1.765903 1.770654 0.000000 9 Si 3.840632 3.003443 3.090440 0.000000 10 C 4.583762 3.867189 3.169121 1.892487 0.000000 11 H 5.620788 4.728293 4.194758 2.508399 1.096331 12 H 4.764518 4.442010 3.410957 2.490850 1.095928 13 H 4.308432 3.530285 2.665756 2.522504 1.096011 14 C 5.358812 4.722341 4.870636 1.899074 3.094125 15 H 6.210846 5.338904 5.571377 2.489672 3.373216 16 H 5.443699 4.894789 5.303985 2.526336 4.055373 17 H 5.731386 5.362680 5.189818 2.528468 3.243012 18 C 4.357137 2.856439 3.763540 1.898602 3.108304 19 C 4.857474 3.437778 4.730261 2.880746 4.419504 20 C 5.772330 4.222850 5.698396 4.195775 5.546329 21 C 6.215607 4.501278 5.876335 4.730314 5.683260 22 C 5.842159 4.076175 5.140023 4.213758 4.746874 23 C 4.937239 3.254128 4.040606 2.905695 3.365950 24 H 5.026266 3.474018 3.790237 3.035451 2.841447 25 H 6.514036 4.762615 5.671610 5.061286 5.277044 26 H 7.102120 5.400908 6.827308 5.817379 6.726756 27 H 6.402081 4.985201 6.554211 5.034937 6.520939 28 H 4.886863 3.780088 5.023331 2.993957 4.774583 29 C 5.042667 5.994469 5.064246 4.885374 5.145085 30 H 5.821624 6.636829 5.552155 5.206597 5.134134 31 H 5.692947 6.680833 5.943721 5.543828 6.030627 32 H 4.760348 5.963549 4.892007 5.373633 5.534497 33 H 4.730621 5.056036 4.572698 3.142918 3.851745 34 H 2.389076 3.619968 2.691866 3.826965 4.274734 11 12 13 14 15 11 H 0.000000 12 H 1.771465 0.000000 13 H 1.770403 1.766158 0.000000 14 C 3.247941 3.352367 4.060409 0.000000 15 H 3.168557 3.790200 4.337463 1.096701 0.000000 16 H 4.298729 4.308474 4.941684 1.096475 1.767374 17 H 3.401912 3.142289 4.294516 1.095129 1.766790 18 C 3.367617 4.054116 3.313336 3.048303 3.132764 19 C 4.655713 5.281780 4.697284 3.462811 3.517419 20 C 5.672529 6.494400 5.679231 4.772029 4.653652 21 C 5.699793 6.727949 5.611917 5.574272 5.342727 22 C 4.715019 5.829093 4.526189 5.336768 5.104157 23 C 3.430595 4.440817 3.214899 4.204294 4.093422 24 H 2.847225 3.915356 2.465666 4.480727 4.381704 25 H 5.156128 6.362619 4.900465 6.251772 5.963045 26 H 6.698070 7.784082 6.605237 6.610042 6.324026 27 H 6.657580 7.423334 6.707988 5.377022 5.265608 28 H 5.087619 5.477874 5.208678 3.143837 3.367096 29 C 5.950506 4.362474 5.677672 4.912501 5.912571 30 H 5.815602 4.205310 5.718014 5.115326 6.006373 31 H 6.789859 5.301645 6.634900 5.295097 6.301241 32 H 6.438364 4.758163 5.876316 5.714479 6.734137 33 H 4.506684 3.368540 4.654211 2.742630 3.760158 34 H 5.337915 3.905306 4.372231 4.818793 5.834317 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357511 4.017416 0.000000 19 C 3.333379 4.536554 1.408626 0.000000 20 C 4.609198 5.861091 2.448070 1.395291 0.000000 21 C 5.635729 6.632302 2.831885 2.417373 1.396413 22 C 5.659000 6.302469 2.446911 2.782290 2.412477 23 C 4.673997 5.091593 1.406549 2.402701 2.783861 24 H 5.146797 5.202456 2.163230 3.396318 3.871225 25 H 6.660943 7.165553 3.426508 3.869611 3.399881 26 H 6.624655 7.677013 3.918971 3.403776 2.158330 27 H 5.015492 6.463790 3.428212 2.155092 1.087345 28 H 2.690319 4.181422 2.167361 1.088861 2.140577 29 C 5.076166 4.256270 6.679152 7.279581 8.649335 30 H 5.443826 4.295259 7.081487 7.802034 9.187949 31 H 5.263508 4.619129 7.277692 7.708174 9.070149 32 H 5.889771 5.161371 7.091857 7.733580 9.062782 33 H 2.903621 2.149196 4.911793 5.420278 6.813308 34 H 4.995183 4.719773 5.224559 5.874634 7.100308 21 22 23 24 25 21 C 0.000000 22 C 1.395158 0.000000 23 C 2.418475 1.396877 0.000000 24 H 3.394568 2.142797 1.087559 0.000000 25 H 2.156147 1.087342 2.155780 2.460469 0.000000 26 H 1.087086 2.157621 3.405132 4.290693 2.487257 27 H 2.157252 3.399667 3.871188 4.958568 4.301034 28 H 3.393947 3.870913 3.397923 4.310243 4.958249 29 C 9.424088 8.989492 7.677223 7.570644 9.788096 30 H 9.891415 9.355528 7.996247 7.779643 10.102013 31 H 9.964169 9.656238 8.385567 8.382383 10.516148 32 H 9.773695 9.295444 8.001761 7.844416 10.046100 33 H 7.656964 7.323803 6.045770 6.098967 8.201177 34 H 7.712636 7.246761 6.047716 5.970228 7.981544 26 27 28 29 30 26 H 0.000000 27 H 2.487822 0.000000 28 H 4.289293 2.457798 0.000000 29 C 10.490151 9.225876 6.830936 0.000000 30 H 10.973108 9.824397 7.418454 1.098724 0.000000 31 H 11.014875 9.540941 7.122063 1.098943 1.760383 32 H 10.823610 9.659983 7.347374 1.095597 1.774594 33 H 8.725517 7.375582 4.933839 2.204969 2.571463 34 H 8.723763 7.743523 5.653372 2.711706 3.497972 31 32 33 34 31 H 0.000000 32 H 1.774042 0.000000 33 H 2.578380 3.106337 0.000000 34 H 3.465892 2.391747 3.067675 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2649297 0.3019723 0.2979936 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5732835116 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936972046 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011316486 -0.011110955 0.007117771 2 6 -0.011986381 0.011394767 -0.006472464 3 6 0.000488669 -0.001294622 -0.001231423 4 1 -0.000454171 0.001398662 0.000064124 5 6 -0.000112373 -0.000064289 -0.000108313 6 1 0.000004654 -0.000021411 -0.000010928 7 1 -0.000003206 0.000052978 -0.000052214 8 1 0.000021496 0.000020855 -0.000003773 9 14 -0.000157733 0.000092873 -0.000030895 10 6 -0.000025604 -0.000035005 -0.000052603 11 1 0.000070277 -0.000047185 0.000078315 12 1 0.000014460 0.000091119 -0.000001919 13 1 -0.000034366 -0.000062681 -0.000070810 14 6 -0.000001887 -0.000039264 -0.000039719 15 1 0.000041581 -0.000008334 -0.000000447 16 1 -0.000021369 -0.000012674 -0.000029946 17 1 -0.000024579 -0.000024142 0.000028836 18 6 -0.000025175 0.000008595 0.000025527 19 6 0.000024117 -0.000057677 -0.000022826 20 6 0.000000510 0.000008200 -0.000000037 21 6 0.000003784 0.000002175 0.000002740 22 6 -0.000004067 0.000000254 0.000006907 23 6 -0.000032546 0.000067850 0.000034039 24 1 0.000001632 -0.000009887 -0.000003754 25 1 -0.000001082 -0.000002803 0.000000065 26 1 -0.000001893 0.000001404 0.000001646 27 1 -0.000002561 0.000003732 0.000002725 28 1 -0.000001268 0.000002445 -0.000000176 29 6 0.000829643 -0.000565149 0.000721479 30 1 0.000026751 0.000012970 0.000120517 31 1 0.000086158 0.000061911 0.000013545 32 1 -0.000031189 0.000000378 -0.000068611 33 1 0.000460729 -0.000579657 0.000304604 34 1 -0.000469496 0.000714567 -0.000321984 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986381 RMS 0.002478037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019360036 RMS 0.001477738 Search for a local minimum. Step number 156 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847142 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84284 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05862 -0.00048 0.00000 -0.00123 -0.00123 2.05739 R4 2.87210 -0.00111 0.00000 -0.00287 -0.00287 2.86923 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92564 -0.00009 0.00000 -0.00022 -0.00022 2.92542 R8 3.63936 -0.00004 0.00000 -0.00011 -0.00011 3.63925 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06789 -0.00003 0.00000 -0.00008 -0.00008 2.06782 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57628 -0.00003 0.00000 -0.00009 -0.00009 3.57619 R13 3.58873 -0.00006 0.00000 -0.00015 -0.00015 3.58858 R14 3.58784 0.00000 0.00000 0.00001 0.00001 3.58784 R15 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R16 2.07100 -0.00002 0.00000 -0.00006 -0.00006 2.07095 R17 2.07116 0.00001 0.00000 0.00003 0.00003 2.07119 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R20 2.06949 0.00000 0.00000 0.00001 0.00001 2.06950 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65799 0.00001 0.00000 0.00002 0.00002 2.65802 R23 2.63672 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00001 0.00001 2.05765 R25 2.63884 0.00001 0.00000 0.00001 0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 0.00001 0.00000 0.00003 0.00003 2.07632 R33 2.07670 0.00003 0.00000 0.00008 0.00008 2.07678 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17277 -0.00082 0.00000 -0.00213 -0.00213 2.17064 A2 2.09385 -0.00025 0.00000 -0.00064 -0.00064 2.09321 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25287 -0.00047 0.00000 -0.00122 -0.00122 2.25165 A5 2.03694 -0.00051 0.00000 -0.00131 -0.00131 2.03564 A6 1.99337 0.00098 0.00000 0.00253 0.00253 1.99590 A7 1.88714 0.00007 0.00000 0.00016 0.00016 1.88730 A8 1.90993 0.00003 0.00000 -0.00026 -0.00026 1.90968 A9 2.03662 -0.00025 0.00000 -0.00034 -0.00034 2.03629 A10 1.85265 0.00038 0.00000 -0.00001 -0.00001 1.85264 A11 1.85175 -0.00038 0.00000 -0.00007 -0.00007 1.85168 A12 1.91609 0.00020 0.00000 0.00054 0.00054 1.91663 A13 1.93285 0.00003 0.00000 0.00008 0.00008 1.93293 A14 1.95277 -0.00009 0.00000 -0.00024 -0.00024 1.95253 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87960 0.00002 0.00000 0.00006 0.00006 1.87966 A17 1.86953 0.00000 0.00000 -0.00001 -0.00001 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-0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88395 0.00002 0.00000 0.00005 0.00005 1.88400 A60 1.88282 0.00001 0.00000 0.00003 0.00003 1.88285 D1 3.11859 -0.00026 0.00000 0.00005 0.00005 3.11863 D2 -0.02166 0.00028 0.00000 -0.00001 -0.00001 -0.02167 D3 0.00824 -0.00027 0.00000 0.00003 0.00003 0.00827 D4 -3.13201 0.00027 0.00000 -0.00003 -0.00003 -3.13203 D5 2.14599 0.00001 0.00000 0.00002 0.00002 2.14601 D6 -2.06449 -0.00004 0.00000 -0.00011 -0.00011 -2.06460 D7 0.03986 -0.00001 0.00000 -0.00003 -0.00003 0.03983 D8 -1.02560 -0.00001 0.00000 -0.00002 -0.00002 -1.02561 D9 1.04711 -0.00006 0.00000 -0.00014 -0.00014 1.04697 D10 -3.13173 -0.00003 0.00000 -0.00007 -0.00007 -3.13180 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87626 0.00059 0.00000 0.00006 0.00006 2.87633 D13 0.68789 0.00049 0.00000 -0.00019 -0.00019 0.68770 D14 1.74401 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0.00000 0.00008 0.00008 -1.14450 D33 2.99745 0.00009 0.00000 0.00007 0.00007 2.99752 D34 0.94640 0.00008 0.00000 0.00006 0.00006 0.94646 D35 -3.09266 -0.00004 0.00000 -0.00011 -0.00011 -3.09277 D36 -1.00754 -0.00004 0.00000 -0.00011 -0.00011 -1.00765 D37 1.07988 -0.00004 0.00000 -0.00012 -0.00012 1.07976 D38 -0.91288 -0.00009 0.00000 -0.00024 -0.00024 -0.91312 D39 1.17223 -0.00009 0.00000 -0.00023 -0.00023 1.17199 D40 -3.02354 -0.00009 0.00000 -0.00024 -0.00024 -3.02378 D41 1.13023 -0.00006 0.00000 -0.00015 -0.00015 1.13009 D42 -3.06784 -0.00005 0.00000 -0.00014 -0.00014 -3.06798 D43 -0.98042 -0.00006 0.00000 -0.00015 -0.00015 -0.98057 D44 -2.90982 0.00002 0.00000 0.00006 0.00006 -2.90976 D45 -0.83072 0.00003 0.00000 0.00008 0.00008 -0.83064 D46 1.29071 0.00002 0.00000 0.00005 0.00005 1.29076 D47 1.22636 0.00003 0.00000 0.00007 0.00007 1.22643 D48 -2.97772 0.00003 0.00000 0.00008 0.00008 -2.97764 D49 -0.85629 0.00002 0.00000 0.00006 0.00006 -0.85623 D50 -0.85357 0.00002 0.00000 0.00005 0.00005 -0.85353 D51 1.22553 0.00002 0.00000 0.00006 0.00006 1.22559 D52 -2.93623 0.00002 0.00000 0.00004 0.00004 -2.93619 D53 1.23202 -0.00007 0.00000 -0.00019 -0.00019 1.23183 D54 -1.90851 -0.00008 0.00000 -0.00021 -0.00021 -1.90872 D55 -2.96199 -0.00006 0.00000 -0.00015 -0.00015 -2.96214 D56 0.18066 -0.00006 0.00000 -0.00017 -0.00017 0.18049 D57 -0.89074 -0.00002 0.00000 -0.00005 -0.00005 -0.89079 D58 2.25191 -0.00003 0.00000 -0.00007 -0.00007 2.25184 D59 -3.13765 -0.00001 0.00000 -0.00002 -0.00002 -3.13767 D60 0.00684 -0.00001 0.00000 -0.00001 -0.00001 0.00682 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13980 0.00001 0.00000 0.00002 0.00002 3.13982 D64 -0.00538 0.00001 0.00000 0.00002 0.00002 -0.00536 D65 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13723 0.00000 0.00000 0.00001 0.00001 3.13724 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13888 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D81 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D82 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 Item Value Threshold Converged? Maximum Force 0.019360 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028918 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.244188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355677 0.680864 0.326234 2 6 0 0.443557 -0.178166 0.949414 3 6 0 1.521964 0.096417 1.982355 4 1 0 2.427067 0.437881 1.451487 5 6 0 1.909158 -1.226841 2.686326 6 1 0 2.211625 -1.984400 1.951363 7 1 0 2.741013 -1.089273 3.383790 8 1 0 1.064392 -1.642609 3.249605 9 14 0 1.133871 1.447079 3.299107 10 6 0 -0.409259 0.966407 4.283501 11 1 0 -0.678988 1.744751 5.006951 12 1 0 -1.259470 0.829434 3.605733 13 1 0 -0.276945 0.029092 4.835953 14 6 0 0.890099 3.174305 2.548472 15 1 0 0.910191 3.926144 3.346638 16 1 0 1.682473 3.431924 1.835698 17 1 0 -0.069069 3.272622 2.029194 18 6 0 2.637359 1.558307 4.453166 19 6 0 3.850545 2.107292 3.993757 20 6 0 4.972205 2.197000 4.818788 21 6 0 4.907551 1.739005 6.136380 22 6 0 3.717387 1.193315 6.618286 23 6 0 2.600291 1.105239 5.784246 24 1 0 1.683499 0.677642 6.183541 25 1 0 3.657489 0.836593 7.643700 26 1 0 5.778846 1.808724 6.782707 27 1 0 5.895180 2.625561 4.435682 28 1 0 3.926215 2.476525 2.972207 29 6 0 -1.376109 0.293969 -0.707159 30 1 0 -2.383560 0.625540 -0.420216 31 1 0 -1.159579 0.759885 -1.678653 32 1 0 -1.406974 -0.791315 -0.854022 33 1 0 -0.274593 1.746645 0.533249 34 1 0 0.322121 -1.234932 0.693936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570964 1.518330 0.000000 4 H 3.011461 2.136797 1.103463 0.000000 5 C 3.786667 2.502912 1.548065 2.136436 0.000000 6 H 4.041746 2.718905 2.192348 2.482687 1.097977 7 H 4.698034 3.469093 2.203624 2.482853 1.094241 8 H 3.995150 2.796589 2.199888 3.068966 1.097167 9 Si 3.412303 2.939219 1.925809 2.470736 2.850687 10 C 3.967917 3.626772 3.127583 4.042819 3.568804 11 H 4.810977 4.628318 4.087711 4.898654 4.573200 12 H 3.405001 3.312339 3.302885 4.287732 3.887644 13 H 4.557255 3.958190 3.373963 4.351253 3.313202 14 C 3.564765 3.741049 3.192670 3.324705 4.519687 15 H 4.610543 4.775959 4.111246 4.249763 5.290292 16 H 3.741773 3.918311 3.342585 3.109072 4.741207 17 H 3.114391 3.651938 3.552726 3.821021 4.958868 18 C 5.172982 4.483791 3.079957 3.210866 3.377728 19 C 5.760011 5.108709 3.675819 3.358029 4.073671 20 C 7.132183 6.412653 4.935784 4.572849 5.064814 21 C 7.910691 7.106856 5.605017 5.458383 5.448805 22 C 7.512815 6.688426 5.245467 5.378794 4.958544 23 C 6.221554 5.447406 4.078588 4.387274 3.938701 24 H 6.202120 5.446645 4.244276 4.796115 3.988545 25 H 8.347159 7.494836 6.095831 6.325853 5.647121 26 H 8.977221 8.151095 6.640513 6.444807 6.400740 27 H 7.729335 7.052314 5.616083 5.071407 5.812884 28 H 5.344172 4.823690 3.524931 2.952305 4.226721 29 C 1.502954 2.505660 3.958705 4.375456 4.962014 30 H 2.161610 3.242595 4.615782 5.165329 5.613319 31 H 2.161498 3.218186 4.586267 4.771319 5.693616 32 H 2.159986 2.655711 4.172743 4.639630 4.870367 33 H 1.088724 2.096146 2.837389 3.139266 4.271548 34 H 2.065161 1.093970 2.207292 2.793383 2.547228 6 7 8 9 10 6 H 0.000000 7 H 1.770127 0.000000 8 H 1.765899 1.770662 0.000000 9 Si 3.840965 3.003857 3.090865 0.000000 10 C 4.584230 3.867753 3.169787 1.892439 0.000000 11 H 5.621284 4.728927 4.195456 2.508346 1.096336 12 H 4.764777 4.442359 3.411474 2.490700 1.095897 13 H 4.309059 3.530947 2.666509 2.522496 1.096025 14 C 5.358657 4.722472 4.870793 1.898997 3.094102 15 H 6.210881 5.339260 5.571732 2.489589 3.373233 16 H 5.443339 4.894723 5.303964 2.526289 4.055348 17 H 5.730960 5.362614 5.189762 2.528310 3.242878 18 C 4.357871 2.857269 3.764126 1.898605 3.108217 19 C 4.857918 3.438190 4.730557 2.880753 4.419445 20 C 5.772957 4.223391 5.698766 4.195786 5.546263 21 C 6.216601 4.502199 5.876959 4.730327 5.683179 22 C 5.843404 4.077436 5.140901 4.213776 4.746780 23 C 4.938413 3.255438 4.041541 2.905711 3.365843 24 H 5.027596 3.475476 3.791416 3.035471 2.841333 25 H 6.515461 4.764003 5.672624 5.061307 5.276952 26 H 7.103150 5.401801 6.827927 5.817392 6.726676 27 H 6.402512 4.985503 6.554431 5.034946 6.520881 28 H 4.886900 3.780083 5.023370 2.993962 4.774545 29 C 5.013037 5.966566 5.036105 4.866192 5.127734 30 H 5.792400 6.608502 5.522722 5.184651 5.112632 31 H 5.663314 6.652994 5.916566 5.523607 6.012729 32 H 4.731585 5.937476 4.865399 5.358617 5.520794 33 H 4.702448 5.026121 4.545163 3.118249 3.832922 34 H 2.390199 3.620438 2.692325 3.826100 4.273849 11 12 13 14 15 11 H 0.000000 12 H 1.771491 0.000000 13 H 1.770414 1.766166 0.000000 14 C 3.248042 3.352144 4.060410 0.000000 15 H 3.168691 3.790010 4.337553 1.096692 0.000000 16 H 4.298825 4.308249 4.941671 1.096481 1.767374 17 H 3.401974 3.141926 4.294368 1.095135 1.766833 18 C 3.367431 4.053971 3.313335 3.048316 3.132757 19 C 4.655606 5.281642 4.697274 3.462890 3.517481 20 C 5.672381 6.494268 5.679233 4.772111 4.653721 21 C 5.699566 6.727826 5.611943 5.574324 5.342763 22 C 4.714721 5.828979 4.526237 5.336785 5.104154 23 C 3.430282 4.440692 3.214940 4.204287 4.093394 24 H 2.846828 3.915252 2.465756 4.480685 4.381642 25 H 5.155795 6.362524 4.900538 6.251775 5.963029 26 H 6.697837 7.783962 6.605266 6.610099 6.324068 27 H 6.657466 7.423200 6.707980 5.377129 5.265705 28 H 5.087589 5.477736 5.208649 3.143954 3.367193 29 C 5.936480 4.347569 5.657244 4.902160 5.903654 30 H 5.797615 4.184903 5.693934 5.101584 5.994328 31 H 6.774823 5.285787 6.614619 5.281968 6.289887 32 H 6.427488 4.747420 5.858827 5.707859 6.728240 33 H 4.491942 3.354313 4.632845 2.730539 3.750877 34 H 5.336931 3.904049 4.371835 4.816978 5.832611 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357587 4.017372 0.000000 19 C 3.333528 4.536616 1.408638 0.000000 20 C 4.609360 5.861164 2.448083 1.395293 0.000000 21 C 5.635864 6.632323 2.831895 2.417380 1.396420 22 C 5.659099 6.302424 2.446921 2.782308 2.412498 23 C 4.674065 5.091508 1.406562 2.402727 2.783887 24 H 5.146825 5.202309 2.163241 3.396342 3.871251 25 H 6.661030 7.165484 3.426520 3.869629 3.399899 26 H 6.624798 7.677044 3.918980 3.403781 2.158334 27 H 5.015679 6.463911 3.428226 2.155094 1.087344 28 H 2.690505 4.181548 2.167375 1.088864 2.140582 29 C 5.066341 4.250689 6.658486 7.259798 8.628946 30 H 5.431166 4.285268 7.059004 7.780926 9.166457 31 H 5.250496 4.609901 7.256268 7.687202 9.048801 32 H 5.883453 5.159313 7.074150 7.716501 9.044596 33 H 2.892515 2.146787 4.886787 5.396475 6.789517 34 H 4.993368 4.717413 5.224397 5.874441 7.100412 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418492 1.396884 0.000000 24 H 3.394587 2.142808 1.087558 0.000000 25 H 2.156158 1.087342 2.155785 2.460481 0.000000 26 H 1.087086 2.157632 3.405147 4.290712 2.487268 27 H 2.157259 3.399687 3.871214 4.958594 4.301052 28 H 3.393957 3.870934 3.397950 4.310269 4.958270 29 C 9.402475 8.967423 7.655603 7.549182 9.765674 30 H 9.868589 9.331905 7.972718 7.755855 10.077974 31 H 9.942005 9.633891 8.363656 8.360858 10.493631 32 H 9.754048 9.275410 7.982587 7.825353 10.025475 33 H 7.632152 7.298613 6.020741 6.074758 8.176061 34 H 7.713019 7.247217 6.047951 5.970515 7.982175 26 27 28 29 30 26 H 0.000000 27 H 2.487827 0.000000 28 H 4.289302 2.457802 0.000000 29 C 10.468331 9.206344 6.812923 0.000000 30 H 10.950201 9.803946 7.399185 1.098742 0.000000 31 H 10.992562 9.520265 7.102299 1.098983 1.760637 32 H 10.803511 9.642482 7.332238 1.095610 1.774651 33 H 8.700787 7.353065 4.912029 2.205044 2.571714 34 H 8.724266 7.743581 5.652869 2.680408 3.467478 31 32 33 34 31 H 0.000000 32 H 1.774103 0.000000 33 H 2.578644 3.106131 0.000000 34 H 3.435681 2.362782 3.044945 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657060 0.3029295 0.2989457 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6640086240 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000290 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937197934 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005036874 0.006687679 -0.005756895 2 6 0.004381580 -0.006533602 0.006387578 3 6 0.001539977 -0.001720176 -0.000347805 4 1 -0.000466489 0.001332863 0.000089729 5 6 0.000114741 0.000053411 0.000058914 6 1 -0.000015051 0.000009706 -0.000000586 7 1 0.000017315 -0.000032060 0.000013446 8 1 -0.000001121 -0.000003678 0.000012669 9 14 0.000059923 -0.000050553 0.000026284 10 6 -0.000014740 -0.000021140 -0.000033668 11 1 0.000049672 -0.000053126 0.000067894 12 1 -0.000045918 0.000093288 0.000016871 13 1 -0.000031425 -0.000054398 -0.000089318 14 6 -0.000025143 0.000006384 -0.000005336 15 1 0.000036379 0.000010231 -0.000003032 16 1 -0.000027509 -0.000018445 -0.000027545 17 1 -0.000016976 0.000032071 0.000039188 18 6 -0.000030015 0.000024394 0.000039007 19 6 0.000014296 -0.000056522 -0.000014247 20 6 -0.000005040 0.000003637 0.000004690 21 6 -0.000005115 -0.000000471 0.000001059 22 6 -0.000000167 0.000002079 -0.000001609 23 6 -0.000022460 0.000077233 0.000021132 24 1 0.000001591 -0.000010301 -0.000002743 25 1 -0.000000452 -0.000003068 0.000000295 26 1 -0.000001992 0.000001338 0.000002171 27 1 -0.000002053 0.000003444 0.000002888 28 1 -0.000001243 0.000000321 0.000002322 29 6 -0.000486093 0.000328298 -0.000412503 30 1 -0.000019428 -0.000040755 -0.000054603 31 1 -0.000068145 -0.000003565 0.000000352 32 1 0.000047901 0.000003880 0.000009972 33 1 -0.000233272 0.000342995 -0.000209843 34 1 0.000293346 -0.000411394 0.000163273 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687679 RMS 0.001450105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011230551 RMS 0.000863939 Search for a local minimum. Step number 157 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845509 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05739 0.00028 0.00000 0.00124 0.00124 2.05863 R4 2.86923 0.00065 0.00000 0.00287 0.00287 2.87210 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92542 0.00005 0.00000 0.00022 0.00022 2.92564 R8 3.63925 0.00002 0.00000 0.00011 0.00011 3.63936 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06782 0.00002 0.00000 0.00008 0.00008 2.06789 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57619 0.00002 0.00000 0.00009 0.00009 3.57628 R13 3.58858 0.00003 0.00000 0.00015 0.00015 3.58873 R14 3.58784 0.00000 0.00000 -0.00001 -0.00001 3.58783 R15 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R16 2.07095 0.00001 0.00000 0.00006 0.00006 2.07100 R17 2.07119 -0.00001 0.00000 -0.00002 -0.00002 2.07116 R18 2.07245 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06950 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65802 -0.00001 0.00000 -0.00003 -0.00003 2.65799 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63885 0.00000 0.00000 -0.00001 -0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R33 2.07678 -0.00002 0.00000 -0.00008 -0.00008 2.07670 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17064 0.00048 0.00000 0.00213 0.00213 2.17277 A2 2.09321 0.00014 0.00000 0.00064 0.00064 2.09384 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25165 0.00027 0.00000 0.00121 0.00121 2.25286 A5 2.03564 0.00029 0.00000 0.00131 0.00131 2.03695 A6 1.99590 -0.00057 0.00000 -0.00252 -0.00252 1.99337 A7 1.88730 -0.00003 0.00000 -0.00017 -0.00017 1.88713 A8 1.90968 0.00019 0.00000 0.00027 0.00027 1.90994 A9 2.03629 -0.00005 0.00000 0.00031 0.00031 2.03660 A10 1.85264 0.00038 0.00000 0.00002 0.00002 1.85267 A11 1.85168 -0.00034 0.00000 0.00006 0.00006 1.85174 A12 1.91663 -0.00013 0.00000 -0.00051 -0.00051 1.91611 A13 1.93293 -0.00002 0.00000 -0.00008 -0.00008 1.93285 A14 1.95253 0.00005 0.00000 0.00024 0.00024 1.95277 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87966 -0.00001 0.00000 -0.00006 -0.00006 1.87961 A17 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A18 1.88150 -0.00002 0.00000 -0.00010 -0.00010 1.88140 A19 1.91968 -0.00001 0.00000 -0.00002 -0.00002 1.91966 A20 1.97524 0.00003 0.00000 0.00012 0.00012 1.97536 A21 1.87246 -0.00001 0.00000 -0.00002 -0.00002 1.87244 A22 1.90918 -0.00001 0.00000 -0.00005 -0.00005 1.90913 A23 1.92241 0.00001 0.00000 0.00003 0.00003 1.92244 A24 1.86360 -0.00001 0.00000 -0.00006 -0.00006 1.86354 A25 1.94286 0.00001 0.00000 0.00003 0.00003 1.94289 A26 1.92054 0.00003 0.00000 0.00012 0.00012 1.92065 A27 1.96164 -0.00001 0.00000 -0.00006 -0.00006 1.96159 A28 1.88176 -0.00002 0.00000 -0.00007 -0.00007 1.88168 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87392 -0.00001 0.00000 -0.00003 -0.00003 1.87389 A31 1.91082 0.00001 0.00000 0.00002 0.00002 1.91084 A32 1.95831 -0.00001 0.00000 -0.00005 -0.00005 1.95826 A33 1.96223 0.00003 0.00000 0.00012 0.00012 1.96236 A34 1.87423 0.00000 0.00000 -0.00001 -0.00001 1.87422 A35 1.87507 -0.00002 0.00000 -0.00007 -0.00007 1.87500 A36 1.87927 -0.00001 0.00000 -0.00004 -0.00004 1.87923 A37 2.10204 0.00000 0.00000 0.00002 0.00002 2.10205 A38 2.13588 0.00000 0.00000 -0.00001 -0.00001 2.13587 A39 2.04527 0.00000 0.00000 0.00000 0.00000 2.04526 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09769 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 0.00001 0.00001 2.12193 A53 2.09013 0.00000 0.00000 -0.00001 -0.00001 2.09013 A54 2.07113 0.00000 0.00000 0.00000 0.00000 2.07112 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88400 -0.00001 0.00000 -0.00005 -0.00005 1.88395 A60 1.88285 -0.00001 0.00000 -0.00003 -0.00003 1.88282 D1 3.11863 -0.00029 0.00000 -0.00005 -0.00005 3.11858 D2 -0.02167 0.00029 0.00000 0.00004 0.00004 -0.02163 D3 0.00827 -0.00029 0.00000 -0.00006 -0.00006 0.00821 D4 -3.13203 0.00029 0.00000 0.00003 0.00003 -3.13200 D5 2.14601 -0.00004 0.00000 -0.00019 -0.00019 2.14582 D6 -2.06460 -0.00001 0.00000 -0.00006 -0.00006 -2.06466 D7 0.03983 -0.00003 0.00000 -0.00014 -0.00014 0.03969 D8 -1.02561 -0.00003 0.00000 -0.00013 -0.00013 -1.02574 D9 1.04697 0.00000 0.00000 0.00000 0.00000 1.04696 D10 -3.13180 -0.00002 0.00000 -0.00008 -0.00008 -3.13187 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87633 0.00055 0.00000 -0.00008 -0.00008 2.87625 D13 0.68770 0.00059 0.00000 0.00015 0.00015 0.68785 D14 1.74407 0.00052 0.00000 -0.00009 -0.00009 1.74398 D15 -0.26653 -0.00002 0.00000 -0.00017 -0.00017 -0.26670 D16 -2.45515 0.00002 0.00000 0.00006 0.00006 -2.45509 D17 0.96490 0.00008 0.00000 -0.00015 -0.00015 0.96475 D18 3.06201 0.00009 0.00000 -0.00012 -0.00012 3.06189 D19 -1.11390 0.00009 0.00000 -0.00009 -0.00009 -1.11400 D20 -1.06778 -0.00019 0.00000 -0.00010 -0.00010 -1.06788 D21 1.02933 -0.00018 0.00000 -0.00006 -0.00006 1.02927 D22 3.13660 -0.00017 0.00000 -0.00004 -0.00004 3.13656 D23 -3.06222 0.00007 0.00000 0.00007 0.00007 -3.06215 D24 -0.96511 0.00007 0.00000 0.00010 0.00010 -0.96501 D25 1.14216 0.00008 0.00000 0.00013 0.00013 1.14229 D26 1.04063 0.00011 0.00000 -0.00010 -0.00010 1.04052 D27 -1.10055 0.00011 0.00000 -0.00011 -0.00011 -1.10066 D28 3.13158 0.00011 0.00000 -0.00010 -0.00010 3.13149 D29 -3.13955 -0.00021 0.00000 -0.00009 -0.00009 -3.13964 D30 1.00246 -0.00022 0.00000 -0.00009 -0.00009 1.00237 D31 -1.04860 -0.00021 0.00000 -0.00008 -0.00008 -1.04867 D32 -1.14450 0.00000 0.00000 -0.00027 -0.00027 -1.14477 D33 2.99752 -0.00001 0.00000 -0.00028 -0.00028 2.99724 D34 0.94646 0.00000 0.00000 -0.00026 -0.00026 0.94620 D35 -3.09277 -0.00008 0.00000 -0.00034 -0.00034 -3.09311 D36 -1.00765 -0.00008 0.00000 -0.00034 -0.00034 -1.00799 D37 1.07976 -0.00008 0.00000 -0.00033 -0.00033 1.07943 D38 -0.91312 -0.00005 0.00000 -0.00024 -0.00024 -0.91336 D39 1.17199 -0.00005 0.00000 -0.00023 -0.00023 1.17176 D40 -3.02378 -0.00005 0.00000 -0.00023 -0.00023 -3.02401 D41 1.13009 -0.00007 0.00000 -0.00032 -0.00032 1.12977 D42 -3.06798 -0.00007 0.00000 -0.00032 -0.00032 -3.06830 D43 -0.98057 -0.00007 0.00000 -0.00031 -0.00031 -0.98088 D44 -2.90976 0.00003 0.00000 0.00014 0.00014 -2.90962 D45 -0.83064 0.00003 0.00000 0.00012 0.00012 -0.83052 D46 1.29076 0.00003 0.00000 0.00013 0.00013 1.29089 D47 1.22643 0.00003 0.00000 0.00012 0.00012 1.22655 D48 -2.97764 0.00002 0.00000 0.00010 0.00010 -2.97753 D49 -0.85623 0.00002 0.00000 0.00011 0.00011 -0.85612 D50 -0.85353 0.00003 0.00000 0.00015 0.00015 -0.85338 D51 1.22559 0.00003 0.00000 0.00013 0.00013 1.22572 D52 -2.93619 0.00003 0.00000 0.00014 0.00014 -2.93605 D53 1.23183 -0.00004 0.00000 -0.00018 -0.00018 1.23165 D54 -1.90872 -0.00005 0.00000 -0.00021 -0.00021 -1.90893 D55 -2.96214 -0.00005 0.00000 -0.00021 -0.00021 -2.96235 D56 0.18049 -0.00005 0.00000 -0.00023 -0.00023 0.18026 D57 -0.89079 -0.00006 0.00000 -0.00028 -0.00028 -0.89107 D58 2.25184 -0.00007 0.00000 -0.00031 -0.00031 2.25153 D59 -3.13767 -0.00001 0.00000 -0.00002 -0.00002 -3.13769 D60 0.00682 -0.00001 0.00000 -0.00002 -0.00002 0.00680 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13982 0.00001 0.00000 0.00002 0.00002 3.13984 D64 -0.00536 0.00001 0.00000 0.00003 0.00003 -0.00533 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13724 0.00000 0.00000 0.00001 0.00001 3.13725 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13968 0.00000 0.00000 -0.00001 -0.00001 -3.13969 D81 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D82 0.00112 0.00000 0.00000 -0.00001 -0.00001 0.00111 Item Value Threshold Converged? Maximum Force 0.011231 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.664290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368601 0.688739 0.313714 2 6 0 0.447570 -0.184632 0.951800 3 6 0 1.526224 0.092502 1.986037 4 1 0 2.431249 0.433932 1.455090 5 6 0 1.914279 -1.229358 2.692411 6 1 0 2.217694 -1.987789 1.958782 7 1 0 2.745710 -1.090169 3.390121 8 1 0 1.069576 -1.644953 3.255971 9 14 0 1.136694 1.444428 3.301149 10 6 0 -0.406585 0.963821 4.285429 11 1 0 -0.676960 1.742614 5.008148 12 1 0 -1.256593 0.825845 3.607562 13 1 0 -0.273956 0.027038 4.838682 14 6 0 0.892099 3.170818 2.548658 15 1 0 0.911522 3.923505 3.346052 16 1 0 1.684547 3.428142 1.835869 17 1 0 -0.066944 3.268164 2.028976 18 6 0 2.639642 1.557892 4.455684 19 6 0 3.852729 2.106927 3.996108 20 6 0 4.973978 2.198275 4.821512 21 6 0 4.908991 1.741924 6.139651 22 6 0 3.718914 1.196225 6.621725 23 6 0 2.602236 1.106503 5.787309 24 1 0 1.685496 0.678924 6.186744 25 1 0 3.658754 0.840771 7.647564 26 1 0 5.779966 1.812921 6.786270 27 1 0 5.896895 2.626833 4.438264 28 1 0 3.928649 2.474900 2.974125 29 6 0 -1.389402 0.300577 -0.720889 30 1 0 -2.397247 0.631807 -0.434999 31 1 0 -1.172828 0.765713 -1.692702 32 1 0 -1.419577 -0.784842 -0.866794 33 1 0 -0.289964 1.755866 0.518166 34 1 0 0.329119 -1.243233 0.699225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596637 1.519850 0.000000 4 H 3.034275 2.137967 1.103426 0.000000 5 C 3.814294 2.504479 1.548181 2.136528 0.000000 6 H 4.069272 2.720060 2.192370 2.482749 1.097948 7 H 4.725222 3.470858 2.203930 2.483166 1.094281 8 H 4.021361 2.797969 2.200002 3.069053 1.097198 9 Si 3.429541 2.940777 1.925865 2.470811 2.850321 10 C 3.981411 3.627893 3.127643 4.042883 3.568494 11 H 4.821146 4.629558 4.087792 4.898758 4.572721 12 H 3.414201 3.313353 3.303212 4.287996 3.887903 13 H 4.574073 3.958946 3.373798 4.351137 3.312610 14 C 3.570022 3.742540 3.192912 3.324969 4.519631 15 H 4.614921 4.777497 4.111457 4.249991 5.290063 16 H 3.746558 3.919671 3.342770 3.109316 4.741175 17 H 3.112323 3.653331 3.553147 3.821411 4.959142 18 C 5.192386 4.485395 3.079971 3.210961 3.376988 19 C 5.778487 5.110202 3.675721 3.358019 4.072839 20 C 7.151370 6.414147 4.935707 4.572873 5.063941 21 C 7.931187 7.108424 5.605017 5.458494 5.447961 22 C 7.533679 6.690030 5.245540 5.378966 4.957789 23 C 6.241847 5.449015 4.078685 4.387449 3.938011 24 H 6.221888 5.448195 4.244431 4.796322 3.988013 25 H 8.368277 7.496426 6.095939 6.326058 5.646430 26 H 8.997925 8.152651 6.640513 6.444920 6.399898 27 H 7.747552 7.053716 5.615961 5.071375 5.812009 28 H 5.360459 4.825020 3.524739 2.952156 4.225941 29 C 1.504363 2.531360 3.983920 4.398869 4.990554 30 H 2.163150 3.268450 4.641755 5.189023 5.642152 31 H 2.162963 3.243799 4.612072 4.796670 5.721866 32 H 2.160923 2.674654 4.193581 4.658907 4.896951 33 H 1.089378 2.120737 2.867048 3.167071 4.300882 34 H 2.089963 1.094742 2.207517 2.793414 2.546707 6 7 8 9 10 6 H 0.000000 7 H 1.770100 0.000000 8 H 1.765902 1.770652 0.000000 9 Si 3.840654 3.003502 3.090440 0.000000 10 C 4.583899 3.867482 3.169312 1.892486 0.000000 11 H 5.620815 4.728355 4.194773 2.508407 1.096332 12 H 4.765048 4.442614 3.411674 2.490856 1.095927 13 H 4.308326 3.530561 2.665634 2.522486 1.096012 14 C 5.358767 4.722281 4.870671 1.899076 3.094154 15 H 6.210797 5.338830 5.571428 2.489687 3.373360 16 H 5.443497 4.894578 5.303882 2.526323 4.055374 17 H 5.731452 5.362723 5.189982 2.528475 3.242982 18 C 4.357111 2.856379 3.763328 1.898599 3.108280 19 C 4.857030 3.437169 4.729730 2.880749 4.419519 20 C 5.771954 4.222312 5.697866 4.195775 5.546324 21 C 6.215586 4.501161 5.876024 4.730308 5.683215 22 C 5.842486 4.076516 5.139998 4.213749 4.746791 23 C 4.937625 3.254607 4.040697 2.905684 3.365859 24 H 5.026953 3.474887 3.790672 3.035430 2.841296 25 H 6.514572 4.763192 5.671751 5.061275 5.276937 26 H 7.102100 5.400785 6.826983 5.817373 6.726708 27 H 6.401491 4.984443 6.553548 5.034940 6.520953 28 H 4.886091 3.779169 5.022642 2.993966 4.774635 29 C 5.042658 5.994475 5.064294 4.885320 5.144808 30 H 5.821525 6.636772 5.552095 5.206524 5.133752 31 H 5.693044 6.680892 5.943824 5.543744 6.030292 32 H 4.760326 5.963570 4.892123 5.373632 5.534382 33 H 4.730611 5.056022 4.572690 3.142824 3.851390 34 H 2.389051 3.619981 2.691952 3.826971 4.274718 11 12 13 14 15 11 H 0.000000 12 H 1.771463 0.000000 13 H 1.770405 1.766161 0.000000 14 C 3.248200 3.352172 4.060449 0.000000 15 H 3.168931 3.790067 4.337713 1.096701 0.000000 16 H 4.298962 4.308266 4.941673 1.096475 1.767373 17 H 3.402189 3.141994 4.294438 1.095130 1.766793 18 C 3.367372 4.054116 3.313497 3.048308 3.132699 19 C 4.655645 5.281791 4.697382 3.462991 3.517560 20 C 5.672350 6.494402 5.679382 4.772152 4.653703 21 C 5.699399 6.727935 5.612156 5.574261 5.342588 22 C 4.714433 5.829067 4.526506 5.336644 5.103874 23 C 3.429994 4.440792 3.215218 4.204144 4.093134 24 H 2.846353 3.915310 2.466107 4.480477 4.381309 25 H 5.155410 6.362584 4.900836 6.251586 5.962678 26 H 6.697654 7.784066 6.605488 6.610029 6.323877 27 H 6.657491 7.423343 6.708106 5.377222 5.265761 28 H 5.087744 5.477898 5.208695 3.144195 3.367469 29 C 5.950539 4.362228 5.676960 4.912583 5.912687 30 H 5.815593 4.204883 5.717151 5.115523 6.006627 31 H 6.789816 5.301267 6.634198 5.295053 6.301206 32 H 6.438514 4.758229 5.875717 5.714578 6.734287 33 H 4.506648 3.368038 4.653596 2.742674 3.760208 34 H 5.338005 3.905636 4.371772 4.818837 5.834386 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357599 4.017406 0.000000 19 C 3.333655 4.536730 1.408626 0.000000 20 C 4.609446 5.861212 2.448069 1.395290 0.000000 21 C 5.635860 6.632269 2.831882 2.417373 1.396413 22 C 5.659021 6.302300 2.446909 2.782291 2.412479 23 C 4.673975 5.091402 1.406548 2.402703 2.783862 24 H 5.146679 5.202138 2.163226 3.396317 3.871226 25 H 6.660914 7.165304 3.426507 3.869613 3.399882 26 H 6.624792 7.676975 3.918968 3.403775 2.158330 27 H 5.015819 6.464004 3.428212 2.155092 1.087345 28 H 2.690779 4.181786 2.167363 1.088861 2.140578 29 C 5.076203 4.256434 6.679143 7.279623 8.649398 30 H 5.444021 4.295563 7.081431 7.802108 9.188018 31 H 5.263452 4.619104 7.277714 7.708284 9.070305 32 H 5.889754 5.161584 7.091857 7.733521 9.062745 33 H 2.903711 2.149262 4.911805 5.420445 6.813486 34 H 4.995086 4.719937 5.224538 5.874422 7.100137 21 22 23 24 25 21 C 0.000000 22 C 1.395158 0.000000 23 C 2.418475 1.396878 0.000000 24 H 3.394570 2.142801 1.087559 0.000000 25 H 2.156146 1.087342 2.155780 2.460475 0.000000 26 H 1.087086 2.157621 3.405131 4.290696 2.487257 27 H 2.157253 3.399668 3.871189 4.958570 4.301035 28 H 3.393948 3.870915 3.397925 4.310242 4.958251 29 C 9.424131 8.989497 7.677196 7.570571 9.788089 30 H 9.891385 9.355391 7.996080 7.779363 10.101813 31 H 9.964299 9.656301 8.385572 8.382315 10.516196 32 H 9.773719 9.295516 8.001829 7.844519 10.046211 33 H 7.657050 7.323778 6.045689 6.098772 8.201102 34 H 7.712628 7.246907 6.047886 5.970537 7.981789 26 27 28 29 30 26 H 0.000000 27 H 2.487822 0.000000 28 H 4.289294 2.457800 0.000000 29 C 10.490209 9.225967 6.830994 0.000000 30 H 10.973084 9.824541 7.418630 1.098725 0.000000 31 H 11.015033 9.541147 7.122195 1.098943 1.760383 32 H 10.823640 9.659913 7.347251 1.095597 1.774593 33 H 8.725620 7.375837 4.934110 2.204969 2.571512 34 H 8.723757 7.743252 5.652990 2.711713 3.497901 31 32 33 34 31 H 0.000000 32 H 1.774043 0.000000 33 H 2.578331 3.106338 0.000000 34 H 3.465980 2.391751 3.067676 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2649864 0.3019713 0.2979936 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5747907772 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936972555 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011317978 -0.011110202 0.007116939 2 6 -0.011986444 0.011393957 -0.006472992 3 6 0.000486767 -0.001292715 -0.001231083 4 1 -0.000453674 0.001397045 0.000064447 5 6 -0.000112644 -0.000064419 -0.000108375 6 1 0.000004815 -0.000021349 -0.000010952 7 1 -0.000003257 0.000053013 -0.000052154 8 1 0.000021487 0.000020786 -0.000003894 9 14 -0.000157490 0.000092581 -0.000030899 10 6 -0.000025377 -0.000034800 -0.000052128 11 1 0.000069773 -0.000046894 0.000077715 12 1 0.000014702 0.000090271 -0.000001925 13 1 -0.000034099 -0.000062244 -0.000070177 14 6 -0.000001916 -0.000039230 -0.000039605 15 1 0.000040997 -0.000008406 -0.000000355 16 1 -0.000021117 -0.000012435 -0.000029512 17 1 -0.000024369 -0.000024279 0.000028462 18 6 -0.000025022 0.000008937 0.000025298 19 6 0.000023962 -0.000057261 -0.000022675 20 6 0.000000529 0.000008174 -0.000000059 21 6 0.000003785 0.000002207 0.000002743 22 6 -0.000004054 0.000000191 0.000006882 23 6 -0.000032226 0.000066944 0.000033710 24 1 0.000001602 -0.000009781 -0.000003711 25 1 -0.000001070 -0.000002812 0.000000059 26 1 -0.000001886 0.000001406 0.000001634 27 1 -0.000002581 0.000003788 0.000002729 28 1 -0.000001318 0.000002574 -0.000000145 29 6 0.000829928 -0.000565076 0.000721228 30 1 0.000026788 0.000013265 0.000120320 31 1 0.000086368 0.000061637 0.000013478 32 1 -0.000031461 0.000000349 -0.000068328 33 1 0.000460504 -0.000579700 0.000304831 34 1 -0.000469981 0.000714476 -0.000321506 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986444 RMS 0.002478000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019360331 RMS 0.001477746 Search for a local minimum. Step number 158 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847140 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05863 -0.00048 0.00000 -0.00123 -0.00123 2.05739 R4 2.87210 -0.00111 0.00000 -0.00287 -0.00287 2.86923 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92564 -0.00009 0.00000 -0.00022 -0.00022 2.92541 R8 3.63936 -0.00004 0.00000 -0.00011 -0.00011 3.63925 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06789 -0.00003 0.00000 -0.00008 -0.00008 2.06781 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57628 -0.00003 0.00000 -0.00009 -0.00009 3.57619 R13 3.58873 -0.00006 0.00000 -0.00015 -0.00015 3.58859 R14 3.58783 0.00000 0.00000 0.00001 0.00001 3.58784 R15 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R16 2.07100 -0.00002 0.00000 -0.00006 -0.00006 2.07094 R17 2.07116 0.00001 0.00000 0.00003 0.00003 2.07119 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07245 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R20 2.06950 0.00000 0.00000 0.00001 0.00001 2.06951 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65799 0.00001 0.00000 0.00002 0.00002 2.65801 R23 2.63672 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63884 0.00001 0.00000 0.00001 0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 0.00001 0.00000 0.00003 0.00003 2.07632 R33 2.07670 0.00003 0.00000 0.00008 0.00008 2.07678 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17277 -0.00082 0.00000 -0.00213 -0.00213 2.17064 A2 2.09384 -0.00025 0.00000 -0.00064 -0.00064 2.09320 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25286 -0.00047 0.00000 -0.00122 -0.00122 2.25164 A5 2.03695 -0.00051 0.00000 -0.00131 -0.00131 2.03564 A6 1.99337 0.00098 0.00000 0.00253 0.00253 1.99590 A7 1.88713 0.00007 0.00000 0.00016 0.00016 1.88729 A8 1.90994 0.00003 0.00000 -0.00026 -0.00026 1.90969 A9 2.03660 -0.00025 0.00000 -0.00034 -0.00034 2.03626 A10 1.85267 0.00038 0.00000 -0.00001 -0.00001 1.85266 A11 1.85174 -0.00038 0.00000 -0.00007 -0.00007 1.85167 A12 1.91611 0.00020 0.00000 0.00054 0.00054 1.91665 A13 1.93285 0.00003 0.00000 0.00008 0.00008 1.93293 A14 1.95277 -0.00009 0.00000 -0.00024 -0.00024 1.95253 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87961 0.00002 0.00000 0.00006 0.00006 1.87967 A17 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86952 A18 1.88140 0.00004 0.00000 0.00010 0.00010 1.88150 A19 1.91966 0.00002 0.00000 0.00004 0.00004 1.91970 A20 1.97536 -0.00006 0.00000 -0.00016 -0.00016 1.97520 A21 1.87244 0.00001 0.00000 0.00003 0.00003 1.87247 A22 1.90913 0.00003 0.00000 0.00007 0.00007 1.90920 A23 1.92244 -0.00002 0.00000 -0.00005 -0.00005 1.92240 A24 1.86354 0.00002 0.00000 0.00006 0.00006 1.86361 A25 1.94289 -0.00001 0.00000 -0.00002 -0.00002 1.94287 A26 1.92065 -0.00004 0.00000 -0.00011 -0.00011 1.92055 A27 1.96159 0.00001 0.00000 0.00003 0.00003 1.96162 A28 1.88168 0.00003 0.00000 0.00007 0.00007 1.88175 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87389 0.00001 0.00000 0.00003 0.00003 1.87392 A31 1.91084 0.00000 0.00000 -0.00001 -0.00001 1.91083 A32 1.95826 0.00001 0.00000 0.00003 0.00003 1.95829 A33 1.96236 -0.00005 0.00000 -0.00012 -0.00012 1.96224 A34 1.87422 0.00000 0.00000 0.00000 0.00000 1.87423 A35 1.87500 0.00003 0.00000 0.00007 0.00007 1.87507 A36 1.87923 0.00001 0.00000 0.00004 0.00004 1.87927 A37 2.10205 0.00000 0.00000 -0.00001 -0.00001 2.10204 A38 2.13587 0.00000 0.00000 0.00000 0.00000 2.13587 A39 2.04526 0.00000 0.00000 0.00001 0.00001 2.04527 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09769 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12193 0.00000 0.00000 -0.00001 -0.00001 2.12192 A53 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A54 2.07112 0.00000 0.00000 0.00001 0.00001 2.07113 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88395 0.00002 0.00000 0.00005 0.00005 1.88400 A60 1.88282 0.00001 0.00000 0.00003 0.00003 1.88285 D1 3.11858 -0.00026 0.00000 0.00005 0.00005 3.11863 D2 -0.02163 0.00027 0.00000 -0.00001 -0.00001 -0.02164 D3 0.00821 -0.00027 0.00000 0.00003 0.00003 0.00824 D4 -3.13200 0.00027 0.00000 -0.00003 -0.00003 -3.13203 D5 2.14582 0.00001 0.00000 0.00002 0.00002 2.14584 D6 -2.06466 -0.00004 0.00000 -0.00010 -0.00010 -2.06476 D7 0.03969 -0.00001 0.00000 -0.00003 -0.00003 0.03966 D8 -1.02574 -0.00001 0.00000 -0.00002 -0.00002 -1.02576 D9 1.04696 -0.00005 0.00000 -0.00014 -0.00014 1.04682 D10 -3.13187 -0.00003 0.00000 -0.00007 -0.00007 -3.13194 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87625 0.00059 0.00000 0.00006 0.00006 2.87631 D13 0.68785 0.00049 0.00000 -0.00019 -0.00019 0.68766 D14 1.74398 0.00056 0.00000 0.00006 0.00006 1.74403 D15 -0.26670 0.00006 0.00000 0.00012 0.00012 -0.26658 D16 -2.45509 -0.00004 0.00000 -0.00013 -0.00013 -2.45522 D17 0.96475 0.00015 0.00000 0.00010 0.00010 0.96485 D18 3.06189 0.00014 0.00000 0.00007 0.00007 3.06196 D19 -1.11400 0.00013 0.00000 0.00004 0.00004 -1.11396 D20 -1.06788 -0.00015 0.00000 0.00004 0.00004 -1.06783 D21 1.02927 -0.00016 0.00000 0.00001 0.00001 1.02928 D22 3.13656 -0.00017 0.00000 -0.00001 -0.00001 3.13655 D23 -3.06215 0.00000 0.00000 -0.00013 -0.00013 -3.06228 D24 -0.96501 -0.00001 0.00000 -0.00016 -0.00016 -0.96517 D25 1.14229 -0.00002 0.00000 -0.00019 -0.00019 1.14210 D26 1.04052 0.00011 0.00000 -0.00007 -0.00007 1.04045 D27 -1.10066 0.00011 0.00000 -0.00008 -0.00008 -1.10074 D28 3.13149 0.00010 0.00000 -0.00009 -0.00009 3.13140 D29 -3.13964 -0.00025 0.00000 -0.00013 -0.00013 -3.13977 D30 1.00237 -0.00025 0.00000 -0.00014 -0.00014 1.00223 D31 -1.04867 -0.00025 0.00000 -0.00015 -0.00015 -1.04882 D32 -1.14477 0.00009 0.00000 0.00008 0.00008 -1.14469 D33 2.99724 0.00009 0.00000 0.00007 0.00007 2.99731 D34 0.94620 0.00008 0.00000 0.00006 0.00006 0.94626 D35 -3.09311 -0.00004 0.00000 -0.00011 -0.00011 -3.09322 D36 -1.00799 -0.00004 0.00000 -0.00010 -0.00010 -1.00809 D37 1.07943 -0.00004 0.00000 -0.00011 -0.00011 1.07931 D38 -0.91336 -0.00009 0.00000 -0.00024 -0.00024 -0.91360 D39 1.17176 -0.00009 0.00000 -0.00023 -0.00023 1.17153 D40 -3.02401 -0.00009 0.00000 -0.00024 -0.00024 -3.02425 D41 1.12977 -0.00006 0.00000 -0.00015 -0.00015 1.12962 D42 -3.06830 -0.00005 0.00000 -0.00014 -0.00014 -3.06844 D43 -0.98088 -0.00006 0.00000 -0.00015 -0.00015 -0.98103 D44 -2.90962 0.00002 0.00000 0.00006 0.00006 -2.90956 D45 -0.83052 0.00003 0.00000 0.00007 0.00007 -0.83045 D46 1.29089 0.00002 0.00000 0.00005 0.00005 1.29094 D47 1.22655 0.00003 0.00000 0.00007 0.00007 1.22662 D48 -2.97753 0.00003 0.00000 0.00008 0.00008 -2.97745 D49 -0.85612 0.00002 0.00000 0.00006 0.00006 -0.85606 D50 -0.85338 0.00002 0.00000 0.00005 0.00005 -0.85333 D51 1.22572 0.00002 0.00000 0.00006 0.00006 1.22578 D52 -2.93605 0.00002 0.00000 0.00004 0.00004 -2.93601 D53 1.23165 -0.00007 0.00000 -0.00019 -0.00019 1.23146 D54 -1.90893 -0.00008 0.00000 -0.00020 -0.00020 -1.90913 D55 -2.96235 -0.00006 0.00000 -0.00015 -0.00015 -2.96250 D56 0.18026 -0.00006 0.00000 -0.00016 -0.00016 0.18009 D57 -0.89107 -0.00002 0.00000 -0.00005 -0.00005 -0.89113 D58 2.25153 -0.00003 0.00000 -0.00007 -0.00007 2.25147 D59 -3.13769 -0.00001 0.00000 -0.00002 -0.00002 -3.13771 D60 0.00680 0.00000 0.00000 -0.00001 -0.00001 0.00679 D61 0.00294 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13984 0.00001 0.00000 0.00002 0.00002 3.13986 D64 -0.00533 0.00001 0.00000 0.00002 0.00002 -0.00531 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13725 0.00000 0.00000 0.00001 0.00001 3.13726 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D71 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13941 0.00000 0.00000 0.00000 0.00000 3.13941 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D81 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D82 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 Item Value Threshold Converged? Maximum Force 0.019360 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028910 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.238965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355847 0.680825 0.326354 2 6 0 0.443583 -0.178137 0.949376 3 6 0 1.522069 0.096533 1.982213 4 1 0 2.427054 0.438170 1.451255 5 6 0 1.909534 -1.226704 2.686067 6 1 0 2.211976 -1.984197 1.951025 7 1 0 2.741481 -1.089061 3.383406 8 1 0 1.064910 -1.642598 3.249464 9 14 0 1.133907 1.447099 3.299045 10 6 0 -0.409245 0.966360 4.283370 11 1 0 -0.678739 1.744449 5.007183 12 1 0 -1.259551 0.829862 3.605627 13 1 0 -0.277073 0.028777 4.835404 14 6 0 0.890174 3.174353 2.548455 15 1 0 0.910426 3.926196 3.346612 16 1 0 1.682488 3.431897 1.835587 17 1 0 -0.069046 3.272749 2.029284 18 6 0 2.637338 1.558275 4.453179 19 6 0 3.850674 2.106901 3.993734 20 6 0 4.972276 2.196600 4.818843 21 6 0 4.907412 1.738958 6.136548 22 6 0 3.717098 1.193627 6.618488 23 6 0 2.600059 1.105556 5.784370 24 1 0 1.683148 0.678233 6.183683 25 1 0 3.657039 0.837177 7.643987 26 1 0 5.778664 1.808670 6.782935 27 1 0 5.895372 2.624877 4.435709 28 1 0 3.926507 2.475857 2.972095 29 6 0 -1.376340 0.293867 -0.706954 30 1 0 -2.383833 0.625121 -0.419790 31 1 0 -1.160082 0.760030 -1.678391 32 1 0 -1.406948 -0.791396 -0.854023 33 1 0 -0.274910 1.746600 0.533465 34 1 0 0.322296 -1.234898 0.693808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570960 1.518331 0.000000 4 H 3.011448 2.136790 1.103463 0.000000 5 C 3.786669 2.502918 1.548062 2.136444 0.000000 6 H 4.041734 2.718891 2.192346 2.482719 1.097977 7 H 4.698032 3.469095 2.203620 2.482843 1.094240 8 H 3.995174 2.796623 2.199886 3.068972 1.097167 9 Si 3.412248 2.939198 1.925809 2.470728 2.850712 10 C 3.967663 3.626665 3.127601 4.042827 3.568983 11 H 4.810999 4.628362 4.087740 4.898667 4.573236 12 H 3.404779 3.312460 3.303127 4.287866 3.888207 13 H 4.556632 3.957698 3.373751 4.351134 3.313176 14 C 3.564826 3.741081 3.192631 3.324537 4.519661 15 H 4.610622 4.776005 4.111205 4.249572 5.290265 16 H 3.741790 3.918239 3.342436 3.108775 4.741036 17 H 3.114529 3.652068 3.552774 3.820924 4.958953 18 C 5.172983 4.483784 3.079965 3.210981 3.377645 19 C 5.760051 5.108599 3.675622 3.357910 4.073197 20 C 7.132246 6.412583 4.935654 4.572842 5.064398 21 C 7.910745 7.106882 5.605052 5.458590 5.448691 22 C 7.512842 6.688533 5.245647 5.379148 4.958752 23 C 6.221552 5.447515 4.078797 4.387622 3.939003 24 H 6.202081 5.446821 4.244605 4.796551 3.989155 25 H 8.347182 7.494997 6.096092 6.326295 5.647508 26 H 8.977287 8.151128 6.640553 6.445027 6.400624 27 H 7.729417 7.052192 5.615866 5.071281 5.812299 28 H 5.344216 4.823467 3.524538 2.951861 4.225984 29 C 1.502953 2.505661 3.958704 4.375442 4.962026 30 H 2.161610 3.242548 4.615744 5.165306 5.613252 31 H 2.161497 3.218238 4.586304 4.771353 5.693693 32 H 2.159986 2.655711 4.172744 4.639580 4.870399 33 H 1.088725 2.096146 2.837380 3.139257 4.271537 34 H 2.065163 1.093970 2.207295 2.793365 2.547251 6 7 8 9 10 6 H 0.000000 7 H 1.770129 0.000000 8 H 1.765898 1.770659 0.000000 9 Si 3.840987 3.003917 3.090865 0.000000 10 C 4.584366 3.868044 3.169977 1.892438 0.000000 11 H 5.621311 4.728988 4.195471 2.508353 1.096337 12 H 4.765305 4.442961 3.412188 2.490706 1.095896 13 H 4.308952 3.531222 2.666387 2.522479 1.096026 14 C 5.358612 4.722412 4.870828 1.898999 3.094131 15 H 6.210832 5.339187 5.571783 2.489604 3.373377 16 H 5.443138 4.894514 5.303862 2.526277 4.055349 17 H 5.731026 5.362657 5.189926 2.528317 3.242848 18 C 4.357845 2.857210 3.763914 1.898602 3.108193 19 C 4.857476 3.437584 4.730028 2.880756 4.419460 20 C 5.772582 4.222854 5.698238 4.195786 5.546259 21 C 6.216580 4.502082 5.876649 4.730322 5.683134 22 C 5.843729 4.077776 5.140876 4.213766 4.746697 23 C 4.938797 3.255914 4.041632 2.905700 3.365752 24 H 5.028279 3.476341 3.791849 3.035450 2.841182 25 H 6.515994 4.764577 5.672764 5.061296 5.276846 26 H 7.103130 5.401678 6.827602 5.817386 6.726628 27 H 6.401924 4.984748 6.553769 5.034950 6.520896 28 H 4.886132 3.779167 5.022683 2.993970 4.774596 29 C 5.013027 5.966572 5.036154 4.866140 5.127461 30 H 5.792302 6.608446 5.522662 5.184580 5.112255 31 H 5.663410 6.653053 5.916668 5.523524 6.012397 32 H 4.731562 5.937497 4.865514 5.358617 5.520681 33 H 4.702438 5.026107 4.545155 3.118157 3.832572 34 H 2.390174 3.620450 2.692410 3.826105 4.273833 11 12 13 14 15 11 H 0.000000 12 H 1.771489 0.000000 13 H 1.770416 1.766169 0.000000 14 C 3.248300 3.351950 4.060449 0.000000 15 H 3.169063 3.789877 4.337802 1.096691 0.000000 16 H 4.299057 4.308041 4.941660 1.096482 1.767373 17 H 3.402250 3.141632 4.294291 1.095136 1.766836 18 C 3.367187 4.053970 3.313496 3.048321 3.132693 19 C 4.655538 5.281653 4.697372 3.463069 3.517622 20 C 5.672203 6.494270 5.679384 4.772235 4.653772 21 C 5.699173 6.727812 5.612181 5.574313 5.342626 22 C 4.714138 5.828954 4.526552 5.336661 5.103873 23 C 3.429682 4.440667 3.215257 4.204137 4.093108 24 H 2.845958 3.915207 2.466195 4.480436 4.381248 25 H 5.155080 6.362489 4.900907 6.251590 5.962663 26 H 6.697422 7.783946 6.605516 6.610086 6.323920 27 H 6.657377 7.423210 6.708097 5.377329 5.265857 28 H 5.087714 5.477761 5.208666 3.144311 3.367565 29 C 5.936514 4.347331 5.656536 4.902242 5.903770 30 H 5.797609 4.184484 5.693077 5.101782 5.994582 31 H 6.774782 5.285415 6.613921 5.281925 6.289854 32 H 6.427638 4.747492 5.858232 5.707959 6.728389 33 H 4.491908 3.353819 4.632235 2.730583 3.750927 34 H 5.337020 3.904378 4.371377 4.817022 5.832680 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357675 4.017362 0.000000 19 C 3.333803 4.536791 1.408639 0.000000 20 C 4.609607 5.861285 2.448082 1.395293 0.000000 21 C 5.635995 6.632289 2.831892 2.417380 1.396420 22 C 5.659119 6.302256 2.446920 2.782309 2.412499 23 C 4.674043 5.091317 1.406561 2.402728 2.783888 24 H 5.146708 5.201992 2.163238 3.396342 3.871252 25 H 6.661001 7.165236 3.426519 3.869631 3.399900 26 H 6.624935 7.677006 3.918978 3.403781 2.158334 27 H 5.016005 6.464124 3.428225 2.155094 1.087345 28 H 2.690963 4.181910 2.167377 1.088864 2.140583 29 C 5.066377 4.250853 6.658477 7.259837 8.629007 30 H 5.431361 4.285573 7.058949 7.780999 9.166524 31 H 5.250440 4.609877 7.256289 7.687310 9.048956 32 H 5.883436 5.159526 7.074150 7.716441 9.044558 33 H 2.892603 2.146855 4.886800 5.396640 6.789693 34 H 4.993271 4.717576 5.224376 5.874231 7.100240 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418492 1.396884 0.000000 24 H 3.394589 2.142811 1.087558 0.000000 25 H 2.156158 1.087342 2.155785 2.460487 0.000000 26 H 1.087086 2.157631 3.405147 4.290715 2.487268 27 H 2.157260 3.399688 3.871215 4.958595 4.301053 28 H 3.393959 3.870936 3.397952 4.310268 4.958272 29 C 9.402518 8.967429 7.655578 7.549112 9.765670 30 H 9.868559 9.331769 7.972553 7.755579 10.077777 31 H 9.942135 9.633955 8.363662 8.360792 10.493681 32 H 9.754072 9.275483 7.982656 7.825459 10.025587 33 H 7.632238 7.298590 6.020663 6.074567 8.175989 34 H 7.713010 7.247362 6.048120 5.970823 7.982418 26 27 28 29 30 26 H 0.000000 27 H 2.487827 0.000000 28 H 4.289303 2.457804 0.000000 29 C 10.468388 9.206432 6.812978 0.000000 30 H 10.950177 9.804087 7.399358 1.098742 0.000000 31 H 10.992719 9.520468 7.102427 1.098983 1.760637 32 H 10.803540 9.642410 7.332112 1.095610 1.774650 33 H 8.700890 7.353317 4.912295 2.205044 2.571763 34 H 8.724261 7.743311 5.652489 2.680415 3.467406 31 32 33 34 31 H 0.000000 32 H 1.774104 0.000000 33 H 2.578595 3.106132 0.000000 34 H 3.435769 2.362787 3.044946 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657619 0.3029287 0.2989456 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6655001371 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000289 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937198455 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005039549 0.006686997 -0.005754366 2 6 0.004385663 -0.006533011 0.006383720 3 6 0.001538207 -0.001718224 -0.000347636 4 1 -0.000465980 0.001331249 0.000090059 5 6 0.000114477 0.000053303 0.000058828 6 1 -0.000014891 0.000009767 -0.000000602 7 1 0.000017277 -0.000032024 0.000013504 8 1 -0.000001117 -0.000003748 0.000012541 9 14 0.000060183 -0.000050787 0.000026244 10 6 -0.000014477 -0.000020978 -0.000033174 11 1 0.000049167 -0.000052832 0.000067275 12 1 -0.000045705 0.000092451 0.000016811 13 1 -0.000031155 -0.000053957 -0.000088668 14 6 -0.000025138 0.000006425 -0.000005199 15 1 0.000035804 0.000010161 -0.000002939 16 1 -0.000027262 -0.000018191 -0.000027113 17 1 -0.000016796 0.000031881 0.000038773 18 6 -0.000029858 0.000024723 0.000038767 19 6 0.000014139 -0.000056096 -0.000014101 20 6 -0.000005036 0.000003610 0.000004676 21 6 -0.000005121 -0.000000439 0.000001058 22 6 -0.000000138 0.000002017 -0.000001631 23 6 -0.000022134 0.000076330 0.000020808 24 1 0.000001563 -0.000010197 -0.000002691 25 1 -0.000000439 -0.000003077 0.000000290 26 1 -0.000001986 0.000001341 0.000002160 27 1 -0.000002073 0.000003499 0.000002892 28 1 -0.000001294 0.000000439 0.000002364 29 6 -0.000486084 0.000328266 -0.000412502 30 1 -0.000019349 -0.000040426 -0.000054770 31 1 -0.000067947 -0.000003887 0.000000247 32 1 0.000047652 0.000003858 0.000010223 33 1 -0.000233682 0.000342946 -0.000209420 34 1 0.000293077 -0.000411390 0.000163572 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686997 RMS 0.001449934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011230232 RMS 0.000863891 Search for a local minimum. Step number 159 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845502 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05739 0.00028 0.00000 0.00124 0.00124 2.05863 R4 2.86923 0.00065 0.00000 0.00287 0.00287 2.87210 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08517 R7 2.92541 0.00005 0.00000 0.00022 0.00022 2.92563 R8 3.63925 0.00002 0.00000 0.00011 0.00011 3.63936 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06781 0.00002 0.00000 0.00008 0.00008 2.06789 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57619 0.00002 0.00000 0.00009 0.00009 3.57628 R13 3.58859 0.00003 0.00000 0.00015 0.00015 3.58874 R14 3.58784 0.00000 0.00000 -0.00001 -0.00001 3.58783 R15 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R16 2.07094 0.00001 0.00000 0.00006 0.00006 2.07100 R17 2.07119 -0.00001 0.00000 -0.00002 -0.00002 2.07116 R18 2.07245 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06951 0.00000 0.00000 -0.00001 -0.00001 2.06950 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65801 -0.00001 0.00000 -0.00003 -0.00003 2.65799 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63672 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63885 0.00000 0.00000 -0.00001 -0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63647 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R33 2.07678 -0.00002 0.00000 -0.00008 -0.00008 2.07670 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17064 0.00048 0.00000 0.00213 0.00213 2.17277 A2 2.09320 0.00014 0.00000 0.00064 0.00064 2.09384 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01619 A4 2.25164 0.00027 0.00000 0.00121 0.00121 2.25286 A5 2.03564 0.00029 0.00000 0.00131 0.00131 2.03695 A6 1.99590 -0.00057 0.00000 -0.00252 -0.00252 1.99338 A7 1.88729 -0.00003 0.00000 -0.00017 -0.00017 1.88712 A8 1.90969 0.00019 0.00000 0.00027 0.00027 1.90995 A9 2.03626 -0.00005 0.00000 0.00031 0.00031 2.03657 A10 1.85266 0.00038 0.00000 0.00002 0.00002 1.85268 A11 1.85167 -0.00034 0.00000 0.00006 0.00006 1.85173 A12 1.91665 -0.00013 0.00000 -0.00051 -0.00051 1.91614 A13 1.93293 -0.00002 0.00000 -0.00008 -0.00008 1.93285 A14 1.95253 0.00005 0.00000 0.00024 0.00024 1.95277 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87967 -0.00001 0.00000 -0.00006 -0.00006 1.87961 A17 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A18 1.88150 -0.00002 0.00000 -0.00010 -0.00010 1.88140 A19 1.91970 -0.00001 0.00000 -0.00002 -0.00002 1.91967 A20 1.97520 0.00003 0.00000 0.00012 0.00012 1.97533 A21 1.87247 -0.00001 0.00000 -0.00002 -0.00002 1.87245 A22 1.90920 -0.00001 0.00000 -0.00005 -0.00005 1.90916 A23 1.92240 0.00001 0.00000 0.00003 0.00003 1.92243 A24 1.86361 -0.00001 0.00000 -0.00006 -0.00006 1.86355 A25 1.94287 0.00001 0.00000 0.00003 0.00003 1.94290 A26 1.92055 0.00003 0.00000 0.00012 0.00012 1.92066 A27 1.96162 -0.00001 0.00000 -0.00006 -0.00006 1.96156 A28 1.88175 -0.00002 0.00000 -0.00007 -0.00007 1.88168 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87392 -0.00001 0.00000 -0.00003 -0.00003 1.87389 A31 1.91083 0.00001 0.00000 0.00002 0.00002 1.91086 A32 1.95829 -0.00001 0.00000 -0.00005 -0.00005 1.95824 A33 1.96224 0.00003 0.00000 0.00012 0.00012 1.96236 A34 1.87423 0.00000 0.00000 -0.00001 -0.00001 1.87422 A35 1.87507 -0.00002 0.00000 -0.00007 -0.00007 1.87500 A36 1.87927 -0.00001 0.00000 -0.00004 -0.00004 1.87923 A37 2.10204 0.00000 0.00000 0.00002 0.00002 2.10206 A38 2.13587 0.00000 0.00000 -0.00001 -0.00001 2.13586 A39 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 0.00001 0.00001 2.12193 A53 2.09013 0.00000 0.00000 -0.00001 -0.00001 2.09012 A54 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85800 A59 1.88400 -0.00001 0.00000 -0.00005 -0.00005 1.88394 A60 1.88285 -0.00001 0.00000 -0.00003 -0.00003 1.88282 D1 3.11863 -0.00029 0.00000 -0.00005 -0.00005 3.11858 D2 -0.02164 0.00029 0.00000 0.00004 0.00004 -0.02160 D3 0.00824 -0.00029 0.00000 -0.00006 -0.00006 0.00818 D4 -3.13203 0.00029 0.00000 0.00003 0.00003 -3.13200 D5 2.14584 -0.00004 0.00000 -0.00019 -0.00019 2.14566 D6 -2.06476 -0.00001 0.00000 -0.00006 -0.00006 -2.06482 D7 0.03966 -0.00003 0.00000 -0.00013 -0.00013 0.03953 D8 -1.02576 -0.00003 0.00000 -0.00013 -0.00013 -1.02588 D9 1.04682 0.00000 0.00000 0.00000 0.00000 1.04682 D10 -3.13194 -0.00002 0.00000 -0.00007 -0.00007 -3.13201 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87631 0.00054 0.00000 -0.00008 -0.00008 2.87623 D13 0.68766 0.00059 0.00000 0.00015 0.00015 0.68781 D14 1.74403 0.00052 0.00000 -0.00009 -0.00009 1.74394 D15 -0.26658 -0.00002 0.00000 -0.00017 -0.00017 -0.26674 D16 -2.45522 0.00002 0.00000 0.00006 0.00006 -2.45517 D17 0.96485 0.00008 0.00000 -0.00015 -0.00015 0.96469 D18 3.06196 0.00009 0.00000 -0.00012 -0.00012 3.06185 D19 -1.11396 0.00009 0.00000 -0.00009 -0.00009 -1.11405 D20 -1.06783 -0.00019 0.00000 -0.00010 -0.00010 -1.06793 D21 1.02928 -0.00018 0.00000 -0.00006 -0.00006 1.02922 D22 3.13655 -0.00017 0.00000 -0.00004 -0.00004 3.13651 D23 -3.06228 0.00007 0.00000 0.00007 0.00007 -3.06222 D24 -0.96517 0.00007 0.00000 0.00010 0.00010 -0.96506 D25 1.14210 0.00008 0.00000 0.00013 0.00013 1.14223 D26 1.04045 0.00011 0.00000 -0.00010 -0.00010 1.04035 D27 -1.10074 0.00011 0.00000 -0.00011 -0.00011 -1.10085 D28 3.13140 0.00011 0.00000 -0.00009 -0.00009 3.13131 D29 -3.13977 -0.00021 0.00000 -0.00008 -0.00008 -3.13985 D30 1.00223 -0.00021 0.00000 -0.00009 -0.00009 1.00213 D31 -1.04882 -0.00021 0.00000 -0.00008 -0.00008 -1.04889 D32 -1.14469 0.00000 0.00000 -0.00027 -0.00027 -1.14496 D33 2.99731 -0.00001 0.00000 -0.00028 -0.00028 2.99703 D34 0.94626 0.00000 0.00000 -0.00026 -0.00026 0.94600 D35 -3.09322 -0.00008 0.00000 -0.00034 -0.00034 -3.09356 D36 -1.00809 -0.00008 0.00000 -0.00034 -0.00034 -1.00843 D37 1.07931 -0.00007 0.00000 -0.00033 -0.00033 1.07898 D38 -0.91360 -0.00005 0.00000 -0.00023 -0.00023 -0.91383 D39 1.17153 -0.00005 0.00000 -0.00023 -0.00023 1.17130 D40 -3.02425 -0.00005 0.00000 -0.00023 -0.00023 -3.02447 D41 1.12962 -0.00007 0.00000 -0.00032 -0.00032 1.12930 D42 -3.06844 -0.00007 0.00000 -0.00031 -0.00031 -3.06875 D43 -0.98103 -0.00007 0.00000 -0.00031 -0.00031 -0.98133 D44 -2.90956 0.00003 0.00000 0.00014 0.00014 -2.90942 D45 -0.83045 0.00003 0.00000 0.00012 0.00012 -0.83032 D46 1.29094 0.00003 0.00000 0.00013 0.00013 1.29107 D47 1.22662 0.00003 0.00000 0.00012 0.00012 1.22674 D48 -2.97745 0.00002 0.00000 0.00010 0.00010 -2.97735 D49 -0.85606 0.00002 0.00000 0.00011 0.00011 -0.85595 D50 -0.85333 0.00003 0.00000 0.00014 0.00014 -0.85319 D51 1.22578 0.00003 0.00000 0.00012 0.00012 1.22591 D52 -2.93601 0.00003 0.00000 0.00013 0.00013 -2.93588 D53 1.23146 -0.00004 0.00000 -0.00018 -0.00018 1.23128 D54 -1.90913 -0.00005 0.00000 -0.00020 -0.00020 -1.90933 D55 -2.96250 -0.00005 0.00000 -0.00020 -0.00020 -2.96270 D56 0.18009 -0.00005 0.00000 -0.00023 -0.00023 0.17987 D57 -0.89113 -0.00006 0.00000 -0.00028 -0.00028 -0.89141 D58 2.25147 -0.00007 0.00000 -0.00030 -0.00030 2.25116 D59 -3.13771 -0.00001 0.00000 -0.00002 -0.00002 -3.13773 D60 0.00679 -0.00001 0.00000 -0.00002 -0.00002 0.00676 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13986 0.00001 0.00000 0.00002 0.00002 3.13988 D64 -0.00531 0.00001 0.00000 0.00003 0.00003 -0.00528 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13726 0.00000 0.00000 0.00001 0.00001 3.13726 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00319 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13941 0.00000 0.00000 0.00000 0.00000 3.13942 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13889 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 D81 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D82 0.00111 0.00000 0.00000 -0.00001 -0.00001 0.00110 Item Value Threshold Converged? Maximum Force 0.011230 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.659961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368772 0.688700 0.313836 2 6 0 0.447597 -0.184602 0.951761 3 6 0 1.526329 0.092618 1.985896 4 1 0 2.431237 0.434219 1.454859 5 6 0 1.914654 -1.229222 2.692152 6 1 0 2.218044 -1.987588 1.958446 7 1 0 2.746176 -1.089958 3.389738 8 1 0 1.070091 -1.644942 3.255829 9 14 0 1.136731 1.444447 3.301087 10 6 0 -0.406571 0.963773 4.285298 11 1 0 -0.676713 1.742312 5.008378 12 1 0 -1.256673 0.826270 3.607454 13 1 0 -0.274083 0.026723 4.838134 14 6 0 0.892173 3.170865 2.548641 15 1 0 0.911754 3.923556 3.346027 16 1 0 1.684562 3.428115 1.835759 17 1 0 -0.066920 3.268289 2.029064 18 6 0 2.639622 1.557861 4.455696 19 6 0 3.852857 2.106539 3.996086 20 6 0 4.974049 2.197878 4.821568 21 6 0 4.908853 1.741877 6.139818 22 6 0 3.718626 1.196535 6.621924 23 6 0 2.602006 1.106819 5.787432 24 1 0 1.685147 0.679511 6.186884 25 1 0 3.658306 0.841351 7.647848 26 1 0 5.779785 1.812868 6.786497 27 1 0 5.897087 2.626154 4.438293 28 1 0 3.928941 2.474237 2.974015 29 6 0 -1.389634 0.300476 -0.720684 30 1 0 -2.397520 0.631392 -0.434573 31 1 0 -1.173330 0.765855 -1.692439 32 1 0 -1.419554 -0.784922 -0.866792 33 1 0 -0.290281 1.755821 0.518383 34 1 0 0.329295 -1.243198 0.699097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596633 1.519851 0.000000 4 H 3.034262 2.137960 1.103427 0.000000 5 C 3.814295 2.504485 1.548178 2.136536 0.000000 6 H 4.069260 2.720046 2.192368 2.482780 1.097948 7 H 4.725220 3.470859 2.203925 2.483155 1.094280 8 H 4.021385 2.798003 2.200000 3.069059 1.097197 9 Si 3.429484 2.940755 1.925866 2.470802 2.850346 10 C 3.981156 3.627786 3.127661 4.042890 3.568673 11 H 4.821167 4.629601 4.087821 4.898771 4.572756 12 H 3.413974 3.313473 3.303452 4.288129 3.888463 13 H 4.573451 3.958456 3.373587 4.351018 3.312583 14 C 3.570081 3.742570 3.192874 3.324801 4.519604 15 H 4.614999 4.777543 4.111417 4.249802 5.290036 16 H 3.746575 3.919600 3.342622 3.109022 4.741006 17 H 3.112459 3.653460 3.553195 3.821315 4.959226 18 C 5.192386 4.485388 3.079979 3.211077 3.376906 19 C 5.778528 5.110092 3.675525 3.357900 4.072367 20 C 7.151434 6.414077 4.935578 4.572867 5.063528 21 C 7.931241 7.108450 5.605051 5.458699 5.447849 22 C 7.533704 6.690136 5.245719 5.379318 4.957995 23 C 6.241842 5.449124 4.078892 4.387794 3.938311 24 H 6.221845 5.448369 4.244758 4.796757 3.988619 25 H 8.368297 7.496586 6.096198 6.326497 5.646814 26 H 8.997991 8.152684 6.640552 6.445138 6.399782 27 H 7.747636 7.053594 5.615745 5.071249 5.811428 28 H 5.360506 4.824799 3.524349 2.951715 4.225210 29 C 1.504363 2.531362 3.983920 4.398855 4.990566 30 H 2.163150 3.268403 4.641717 5.189000 5.642087 31 H 2.162962 3.243851 4.612109 4.796704 5.721942 32 H 2.160923 2.674654 4.193582 4.658858 4.896982 33 H 1.089379 2.120736 2.867038 3.167061 4.300871 34 H 2.089965 1.094742 2.207520 2.793397 2.546730 6 7 8 9 10 6 H 0.000000 7 H 1.770102 0.000000 8 H 1.765901 1.770649 0.000000 9 Si 3.840675 3.003562 3.090439 0.000000 10 C 4.584034 3.867771 3.169500 1.892484 0.000000 11 H 5.620841 4.728416 4.194788 2.508414 1.096332 12 H 4.765572 4.443212 3.412384 2.490861 1.095926 13 H 4.308219 3.530835 2.665513 2.522469 1.096013 14 C 5.358721 4.722222 4.870705 1.899079 3.094183 15 H 6.210748 5.338758 5.571479 2.489702 3.373504 16 H 5.443298 4.894370 5.303780 2.526311 4.055374 17 H 5.731517 5.362766 5.190143 2.528481 3.242953 18 C 4.357085 2.856320 3.763117 1.898595 3.108258 19 C 4.856590 3.436567 4.729205 2.880752 4.419534 20 C 5.771582 4.221779 5.697341 4.195775 5.546321 21 C 6.215564 4.501044 5.875715 4.730303 5.683170 22 C 5.842809 4.076854 5.139973 4.213740 4.746710 23 C 4.938007 3.255080 4.040787 2.905672 3.365769 24 H 5.027632 3.475748 3.791102 3.035409 2.841147 25 H 6.515102 4.763763 5.671890 5.061264 5.276832 26 H 7.102080 5.400662 6.826660 5.817368 6.726660 27 H 6.400907 4.983693 6.552890 5.034944 6.520968 28 H 4.885327 3.778259 5.021959 2.993974 4.774686 29 C 5.042649 5.994481 5.064342 4.885267 5.144534 30 H 5.821428 6.636717 5.552035 5.206452 5.133375 31 H 5.693138 6.680950 5.943925 5.543661 6.029961 32 H 4.760304 5.963590 4.892236 5.373630 5.534266 33 H 4.730600 5.056007 4.572681 3.142731 3.851040 34 H 2.389027 3.619993 2.692036 3.826976 4.274700 11 12 13 14 15 11 H 0.000000 12 H 1.771461 0.000000 13 H 1.770407 1.766163 0.000000 14 C 3.248457 3.351978 4.060488 0.000000 15 H 3.169300 3.789935 4.337961 1.096700 0.000000 16 H 4.299193 4.308059 4.941662 1.096476 1.767372 17 H 3.402464 3.141701 4.294362 1.095131 1.766796 18 C 3.367129 4.054116 3.313657 3.048313 3.132636 19 C 4.655577 5.281802 4.697480 3.463168 3.517700 20 C 5.672173 6.494404 5.679532 4.772275 4.653754 21 C 5.699009 6.727921 5.612394 5.574251 5.342452 22 C 4.713853 5.829042 4.526820 5.336521 5.103595 23 C 3.429398 4.440767 3.215534 4.203995 4.092850 24 H 2.845489 3.915265 2.466544 4.480230 4.380917 25 H 5.154699 6.362549 4.901203 6.251402 5.962315 26 H 6.697242 7.784050 6.605736 6.610017 6.323730 27 H 6.657403 7.423353 6.708223 5.377421 5.265914 28 H 5.087867 5.477922 5.208712 3.144549 3.367838 29 C 5.950571 4.361985 5.676254 4.912664 5.912802 30 H 5.815585 4.204461 5.716297 5.115718 6.006877 31 H 6.789775 5.300893 6.633502 5.295010 6.301173 32 H 6.438660 4.758293 5.875122 5.714676 6.734434 33 H 4.506614 3.367542 4.652988 2.742717 3.760257 34 H 5.338092 3.905962 4.371315 4.818880 5.834454 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357686 4.017396 0.000000 19 C 3.333929 4.536903 1.408627 0.000000 20 C 4.609692 5.861333 2.448068 1.395290 0.000000 21 C 5.635989 6.632236 2.831879 2.417373 1.396414 22 C 5.659041 6.302134 2.446907 2.782292 2.412480 23 C 4.673953 5.091212 1.406547 2.402704 2.783863 24 H 5.146563 5.201824 2.163223 3.396317 3.871227 25 H 6.660885 7.165059 3.426505 3.869614 3.399883 26 H 6.624929 7.676938 3.918965 3.403775 2.158330 27 H 5.016143 6.464217 3.428211 2.155092 1.087345 28 H 2.691235 4.182147 2.167364 1.088862 2.140579 29 C 5.076240 4.256595 6.679133 7.279663 8.649459 30 H 5.444213 4.295862 7.081375 7.802180 9.188086 31 H 5.263398 4.619081 7.277735 7.708392 9.070460 32 H 5.889737 5.161795 7.091856 7.733463 9.062709 33 H 2.903800 2.149328 4.911817 5.420610 6.813662 34 H 4.994990 4.720097 5.224517 5.874213 7.099966 21 22 23 24 25 21 C 0.000000 22 C 1.395157 0.000000 23 C 2.418475 1.396878 0.000000 24 H 3.394571 2.142805 1.087558 0.000000 25 H 2.156146 1.087342 2.155781 2.460481 0.000000 26 H 1.087086 2.157621 3.405131 4.290698 2.487256 27 H 2.157253 3.399669 3.871190 4.958571 4.301035 28 H 3.393949 3.870917 3.397926 4.310241 4.958253 29 C 9.424174 8.989502 7.677170 7.570498 9.788083 30 H 9.891354 9.355254 7.995913 7.779086 10.101616 31 H 9.964428 9.656364 8.385576 8.382248 10.516243 32 H 9.773742 9.295587 8.001895 7.844621 10.046319 33 H 7.657136 7.323753 6.045610 6.098579 8.201028 34 H 7.712618 7.247052 6.048053 5.970842 7.982030 26 27 28 29 30 26 H 0.000000 27 H 2.487821 0.000000 28 H 4.289295 2.457802 0.000000 29 C 10.490265 9.226057 6.831052 0.000000 30 H 10.973060 9.824683 7.418804 1.098726 0.000000 31 H 11.015189 9.541351 7.122326 1.098942 1.760383 32 H 10.823670 9.659845 7.347129 1.095597 1.774592 33 H 8.725721 7.376090 4.934377 2.204970 2.571560 34 H 8.723751 7.742983 5.652613 2.711720 3.497830 31 32 33 34 31 H 0.000000 32 H 1.774043 0.000000 33 H 2.578283 3.106339 0.000000 34 H 3.466067 2.391756 3.067678 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2650425 0.3019704 0.2979937 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5762916005 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936973054 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011319477 -0.011109449 0.007116088 2 6 -0.011986558 0.011393152 -0.006473459 3 6 0.000484907 -0.001290864 -0.001230764 4 1 -0.000453190 0.001395470 0.000064768 5 6 -0.000112912 -0.000064546 -0.000108432 6 1 0.000004975 -0.000021287 -0.000010976 7 1 -0.000003308 0.000053048 -0.000052095 8 1 0.000021476 0.000020718 -0.000004014 9 14 -0.000157254 0.000092309 -0.000030903 10 6 -0.000025152 -0.000034597 -0.000051658 11 1 0.000069273 -0.000046603 0.000077120 12 1 0.000014942 0.000089427 -0.000001932 13 1 -0.000033833 -0.000061809 -0.000069547 14 6 -0.000001942 -0.000039194 -0.000039489 15 1 0.000040421 -0.000008477 -0.000000263 16 1 -0.000020868 -0.000012198 -0.000029084 17 1 -0.000024162 -0.000024414 0.000028093 18 6 -0.000024860 0.000009241 0.000025062 19 6 0.000023803 -0.000056835 -0.000022521 20 6 0.000000546 0.000008150 -0.000000080 21 6 0.000003786 0.000002238 0.000002746 22 6 -0.000004042 0.000000132 0.000006858 23 6 -0.000031912 0.000066059 0.000033389 24 1 0.000001575 -0.000009681 -0.000003671 25 1 -0.000001057 -0.000002822 0.000000053 26 1 -0.000001879 0.000001411 0.000001623 27 1 -0.000002600 0.000003843 0.000002732 28 1 -0.000001365 0.000002697 -0.000000116 29 6 0.000830208 -0.000565004 0.000720981 30 1 0.000026825 0.000013554 0.000120126 31 1 0.000086575 0.000061367 0.000013412 32 1 -0.000031728 0.000000320 -0.000068050 33 1 0.000460279 -0.000579744 0.000305057 34 1 -0.000470446 0.000714388 -0.000321051 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986558 RMS 0.002477966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019360617 RMS 0.001477754 Search for a local minimum. Step number 160 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847139 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05863 -0.00048 0.00000 -0.00123 -0.00123 2.05739 R4 2.87210 -0.00111 0.00000 -0.00287 -0.00287 2.86923 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08517 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92563 -0.00009 0.00000 -0.00022 -0.00022 2.92541 R8 3.63936 -0.00004 0.00000 -0.00011 -0.00011 3.63925 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06789 -0.00003 0.00000 -0.00008 -0.00008 2.06781 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07335 R12 3.57628 -0.00003 0.00000 -0.00009 -0.00009 3.57619 R13 3.58874 -0.00006 0.00000 -0.00015 -0.00015 3.58859 R14 3.58783 0.00000 0.00000 0.00001 0.00001 3.58783 R15 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R16 2.07100 -0.00002 0.00000 -0.00006 -0.00006 2.07094 R17 2.07116 0.00001 0.00000 0.00003 0.00003 2.07119 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R20 2.06950 0.00000 0.00000 0.00001 0.00001 2.06951 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65799 0.00001 0.00000 0.00002 0.00002 2.65801 R23 2.63672 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63884 0.00001 0.00000 0.00001 0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63647 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 0.00001 0.00000 0.00003 0.00003 2.07632 R33 2.07670 0.00003 0.00000 0.00008 0.00008 2.07678 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17277 -0.00082 0.00000 -0.00213 -0.00213 2.17065 A2 2.09384 -0.00025 0.00000 -0.00064 -0.00064 2.09320 A3 2.01619 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25286 -0.00047 0.00000 -0.00122 -0.00122 2.25164 A5 2.03695 -0.00051 0.00000 -0.00131 -0.00131 2.03564 A6 1.99338 0.00098 0.00000 0.00253 0.00253 1.99591 A7 1.88712 0.00007 0.00000 0.00016 0.00016 1.88728 A8 1.90995 0.00003 0.00000 -0.00026 -0.00026 1.90969 A9 2.03657 -0.00025 0.00000 -0.00033 -0.00033 2.03623 A10 1.85268 0.00038 0.00000 -0.00001 -0.00001 1.85267 A11 1.85173 -0.00038 0.00000 -0.00007 -0.00007 1.85166 A12 1.91614 0.00020 0.00000 0.00054 0.00054 1.91668 A13 1.93285 0.00003 0.00000 0.00008 0.00008 1.93293 A14 1.95277 -0.00009 0.00000 -0.00024 -0.00024 1.95252 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87961 0.00002 0.00000 0.00006 0.00006 1.87967 A17 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86952 A18 1.88140 0.00004 0.00000 0.00010 0.00010 1.88150 A19 1.91967 0.00002 0.00000 0.00004 0.00004 1.91971 A20 1.97533 -0.00006 0.00000 -0.00016 -0.00016 1.97516 A21 1.87245 0.00001 0.00000 0.00003 0.00003 1.87248 A22 1.90916 0.00003 0.00000 0.00007 0.00007 1.90923 A23 1.92243 -0.00002 0.00000 -0.00005 -0.00005 1.92238 A24 1.86355 0.00002 0.00000 0.00006 0.00006 1.86361 A25 1.94290 -0.00001 0.00000 -0.00002 -0.00002 1.94289 A26 1.92066 -0.00004 0.00000 -0.00011 -0.00011 1.92055 A27 1.96156 0.00001 0.00000 0.00003 0.00003 1.96160 A28 1.88168 0.00003 0.00000 0.00007 0.00007 1.88175 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87389 0.00001 0.00000 0.00003 0.00003 1.87393 A31 1.91086 0.00000 0.00000 -0.00001 -0.00001 1.91085 A32 1.95824 0.00001 0.00000 0.00003 0.00003 1.95827 A33 1.96236 -0.00005 0.00000 -0.00012 -0.00012 1.96224 A34 1.87422 0.00000 0.00000 0.00000 0.00000 1.87423 A35 1.87500 0.00003 0.00000 0.00007 0.00007 1.87507 A36 1.87923 0.00001 0.00000 0.00004 0.00004 1.87926 A37 2.10206 0.00000 0.00000 -0.00001 -0.00001 2.10205 A38 2.13586 0.00000 0.00000 0.00000 0.00000 2.13586 A39 2.04527 0.00000 0.00000 0.00001 0.00001 2.04527 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12193 0.00000 0.00000 -0.00001 -0.00001 2.12192 A53 2.09012 0.00000 0.00000 0.00000 0.00000 2.09013 A54 2.07113 0.00000 0.00000 0.00001 0.00001 2.07114 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85800 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88394 0.00002 0.00000 0.00005 0.00005 1.88399 A60 1.88282 0.00001 0.00000 0.00003 0.00003 1.88285 D1 3.11858 -0.00026 0.00000 0.00005 0.00005 3.11862 D2 -0.02160 0.00027 0.00000 -0.00001 -0.00001 -0.02161 D3 0.00818 -0.00027 0.00000 0.00003 0.00003 0.00822 D4 -3.13200 0.00027 0.00000 -0.00003 -0.00003 -3.13202 D5 2.14566 0.00001 0.00000 0.00002 0.00002 2.14568 D6 -2.06482 -0.00004 0.00000 -0.00010 -0.00010 -2.06493 D7 0.03953 -0.00001 0.00000 -0.00003 -0.00003 0.03950 D8 -1.02588 -0.00001 0.00000 -0.00001 -0.00001 -1.02590 D9 1.04682 -0.00005 0.00000 -0.00014 -0.00014 1.04668 D10 -3.13201 -0.00003 0.00000 -0.00006 -0.00006 -3.13208 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87623 0.00059 0.00000 0.00006 0.00006 2.87630 D13 0.68781 0.00049 0.00000 -0.00019 -0.00019 0.68762 D14 1.74394 0.00056 0.00000 0.00006 0.00006 1.74400 D15 -0.26674 0.00006 0.00000 0.00012 0.00012 -0.26663 D16 -2.45517 -0.00004 0.00000 -0.00013 -0.00013 -2.45530 D17 0.96469 0.00015 0.00000 0.00010 0.00010 0.96479 D18 3.06185 0.00014 0.00000 0.00007 0.00007 3.06191 D19 -1.11405 0.00013 0.00000 0.00004 0.00004 -1.11401 D20 -1.06793 -0.00015 0.00000 0.00004 0.00004 -1.06789 D21 1.02922 -0.00016 0.00000 0.00001 0.00001 1.02923 D22 3.13651 -0.00017 0.00000 -0.00001 -0.00001 3.13650 D23 -3.06222 0.00000 0.00000 -0.00013 -0.00013 -3.06234 D24 -0.96506 -0.00001 0.00000 -0.00016 -0.00016 -0.96522 D25 1.14223 -0.00002 0.00000 -0.00019 -0.00019 1.14204 D26 1.04035 0.00011 0.00000 -0.00007 -0.00007 1.04027 D27 -1.10085 0.00011 0.00000 -0.00008 -0.00008 -1.10093 D28 3.13131 0.00010 0.00000 -0.00009 -0.00009 3.13122 D29 -3.13985 -0.00024 0.00000 -0.00013 -0.00013 -3.13998 D30 1.00213 -0.00025 0.00000 -0.00014 -0.00014 1.00200 D31 -1.04889 -0.00025 0.00000 -0.00015 -0.00015 -1.04904 D32 -1.14496 0.00009 0.00000 0.00008 0.00008 -1.14488 D33 2.99703 0.00009 0.00000 0.00007 0.00007 2.99710 D34 0.94600 0.00008 0.00000 0.00007 0.00007 0.94606 D35 -3.09356 -0.00004 0.00000 -0.00011 -0.00011 -3.09368 D36 -1.00843 -0.00004 0.00000 -0.00010 -0.00010 -1.00854 D37 1.07898 -0.00004 0.00000 -0.00011 -0.00011 1.07887 D38 -0.91383 -0.00009 0.00000 -0.00024 -0.00024 -0.91407 D39 1.17130 -0.00009 0.00000 -0.00023 -0.00023 1.17107 D40 -3.02447 -0.00009 0.00000 -0.00024 -0.00024 -3.02471 D41 1.12930 -0.00006 0.00000 -0.00014 -0.00014 1.12916 D42 -3.06875 -0.00005 0.00000 -0.00014 -0.00014 -3.06889 D43 -0.98133 -0.00006 0.00000 -0.00015 -0.00015 -0.98148 D44 -2.90942 0.00002 0.00000 0.00006 0.00006 -2.90936 D45 -0.83032 0.00003 0.00000 0.00007 0.00007 -0.83025 D46 1.29107 0.00002 0.00000 0.00005 0.00005 1.29112 D47 1.22674 0.00003 0.00000 0.00007 0.00007 1.22681 D48 -2.97735 0.00003 0.00000 0.00008 0.00008 -2.97727 D49 -0.85595 0.00002 0.00000 0.00006 0.00006 -0.85589 D50 -0.85319 0.00002 0.00000 0.00005 0.00005 -0.85314 D51 1.22591 0.00002 0.00000 0.00006 0.00006 1.22597 D52 -2.93588 0.00001 0.00000 0.00004 0.00004 -2.93584 D53 1.23128 -0.00007 0.00000 -0.00019 -0.00019 1.23109 D54 -1.90933 -0.00008 0.00000 -0.00020 -0.00020 -1.90954 D55 -2.96270 -0.00006 0.00000 -0.00015 -0.00015 -2.96285 D56 0.17987 -0.00006 0.00000 -0.00016 -0.00016 0.17970 D57 -0.89141 -0.00002 0.00000 -0.00005 -0.00005 -0.89146 D58 2.25116 -0.00003 0.00000 -0.00007 -0.00007 2.25110 D59 -3.13773 -0.00001 0.00000 -0.00002 -0.00002 -3.13775 D60 0.00676 0.00000 0.00000 -0.00001 -0.00001 0.00675 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13988 0.00001 0.00000 0.00002 0.00002 3.13990 D64 -0.00528 0.00001 0.00000 0.00002 0.00002 -0.00526 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13726 0.00000 0.00000 0.00001 0.00001 3.13727 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13971 D81 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D82 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 Item Value Threshold Converged? Maximum Force 0.019361 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028902 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.233848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356015 0.680787 0.326474 2 6 0 0.443609 -0.178108 0.949339 3 6 0 1.522172 0.096649 1.982073 4 1 0 2.427041 0.438457 1.451025 5 6 0 1.909907 -1.226567 2.685811 6 1 0 2.212323 -1.983996 1.950691 7 1 0 2.741944 -1.088851 3.383026 8 1 0 1.065422 -1.642587 3.249324 9 14 0 1.133942 1.447118 3.298985 10 6 0 -0.409231 0.966313 4.283240 11 1 0 -0.678492 1.744148 5.007413 12 1 0 -1.259631 0.830286 3.605521 13 1 0 -0.277200 0.028465 4.834859 14 6 0 0.890247 3.174400 2.548439 15 1 0 0.910657 3.926247 3.346587 16 1 0 1.682503 3.431870 1.835478 17 1 0 -0.069023 3.272873 2.029374 18 6 0 2.637318 1.558244 4.453191 19 6 0 3.850802 2.106514 3.993711 20 6 0 4.972348 2.196204 4.818897 21 6 0 4.907275 1.738911 6.136714 22 6 0 3.716813 1.193935 6.618688 23 6 0 2.599830 1.105871 5.784492 24 1 0 1.682801 0.678818 6.183824 25 1 0 3.656594 0.837754 7.644271 26 1 0 5.778484 1.808616 6.783160 27 1 0 5.895563 2.624200 4.435737 28 1 0 3.926797 2.475195 2.971985 29 6 0 -1.376568 0.293767 -0.706752 30 1 0 -2.384102 0.624708 -0.419368 31 1 0 -1.160579 0.760171 -1.678131 32 1 0 -1.406923 -0.791476 -0.854023 33 1 0 -0.275222 1.746556 0.533677 34 1 0 0.322469 -1.234865 0.693682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570956 1.518331 0.000000 4 H 3.011435 2.136783 1.103464 0.000000 5 C 3.786671 2.502925 1.548059 2.136452 0.000000 6 H 4.041722 2.718876 2.192345 2.482750 1.097977 7 H 4.698029 3.469096 2.203615 2.482832 1.094239 8 H 3.995198 2.796656 2.199883 3.068978 1.097167 9 Si 3.412192 2.939176 1.925810 2.470719 2.850736 10 C 3.967411 3.626559 3.127619 4.042834 3.569160 11 H 4.811021 4.628407 4.087769 4.898679 4.573270 12 H 3.404559 3.312581 3.303367 4.287998 3.888764 13 H 4.556015 3.957210 3.373541 4.351016 3.313149 14 C 3.564885 3.741112 3.192594 3.324371 4.519634 15 H 4.610700 4.776051 4.111164 4.249383 5.290239 16 H 3.741806 3.918168 3.342289 3.108483 4.740867 17 H 3.114666 3.652196 3.552822 3.820830 4.959036 18 C 5.172984 4.483777 3.079973 3.211096 3.377563 19 C 5.760090 5.108489 3.675427 3.357792 4.072727 20 C 7.132307 6.412512 4.935526 4.572836 5.063987 21 C 7.910799 7.106908 5.605086 5.458793 5.448579 22 C 7.512869 6.688638 5.245825 5.379498 4.958958 23 C 6.221550 5.447624 4.079003 4.387965 3.939301 24 H 6.202042 5.446995 4.244930 4.796984 3.989758 25 H 8.347205 7.495156 6.096349 6.326732 5.647891 26 H 8.977353 8.151161 6.640591 6.445244 6.400507 27 H 7.729497 7.052070 5.615650 5.071156 5.811721 28 H 5.344259 4.823247 3.524149 2.951422 4.225256 29 C 1.502953 2.505663 3.958703 4.375429 4.962038 30 H 2.161611 3.242502 4.615706 5.165284 5.613187 31 H 2.161496 3.218289 4.586340 4.771387 5.693769 32 H 2.159985 2.655711 4.172745 4.639532 4.870430 33 H 1.088726 2.096145 2.837371 3.139248 4.271526 34 H 2.065165 1.093970 2.207299 2.793348 2.547274 6 7 8 9 10 6 H 0.000000 7 H 1.770132 0.000000 8 H 1.765896 1.770657 0.000000 9 Si 3.841008 3.003976 3.090864 0.000000 10 C 4.584501 3.868331 3.170165 1.892437 0.000000 11 H 5.621336 4.729049 4.195485 2.508361 1.096338 12 H 4.765827 4.443556 3.412895 2.490711 1.095895 13 H 4.308846 3.531494 2.666266 2.522461 1.096027 14 C 5.358567 4.722354 4.870862 1.899002 3.094160 15 H 6.210784 5.339115 5.571834 2.489619 3.373519 16 H 5.442939 4.894306 5.303760 2.526264 4.055350 17 H 5.731091 5.362699 5.190087 2.528324 3.242819 18 C 4.357819 2.857151 3.763705 1.898599 3.108171 19 C 4.857038 3.436984 4.729504 2.880759 4.419475 20 C 5.772210 4.222323 5.697714 4.195786 5.546255 21 C 6.216558 4.501965 5.876341 4.730316 5.683090 22 C 5.844051 4.078111 5.140851 4.213757 4.746616 23 C 4.939177 3.256385 4.041721 2.905688 3.365663 24 H 5.028955 3.477199 3.792278 3.035429 2.841034 25 H 6.516521 4.765145 5.672903 5.061285 5.276741 26 H 7.103109 5.401555 6.827280 5.817381 6.726581 27 H 6.401341 4.984000 6.553114 5.034953 6.520910 28 H 4.885371 3.778261 5.022003 2.993978 4.774647 29 C 5.013018 5.966578 5.036201 4.866087 5.127190 30 H 5.792205 6.608391 5.522603 5.184510 5.111881 31 H 5.663503 6.653110 5.916768 5.523442 6.012068 32 H 4.731539 5.937517 4.865628 5.358616 5.520568 33 H 4.702428 5.026093 4.545147 3.118066 3.832226 34 H 2.390150 3.620462 2.692494 3.826111 4.273815 11 12 13 14 15 11 H 0.000000 12 H 1.771487 0.000000 13 H 1.770418 1.766171 0.000000 14 C 3.248556 3.351756 4.060488 0.000000 15 H 3.169431 3.789745 4.338048 1.096691 0.000000 16 H 4.299288 4.307835 4.941649 1.096482 1.767372 17 H 3.402525 3.141341 4.294214 1.095137 1.766839 18 C 3.366945 4.053970 3.313655 3.048327 3.132630 19 C 4.655470 5.281664 4.697469 3.463247 3.517762 20 C 5.672027 6.494272 5.679533 4.772357 4.653824 21 C 5.698785 6.727798 5.612418 5.574304 5.342491 22 C 4.713560 5.828928 4.526865 5.336538 5.103595 23 C 3.429089 4.440642 3.215573 4.203989 4.092824 24 H 2.845097 3.915162 2.466631 4.480189 4.380858 25 H 5.154372 6.362454 4.901274 6.251407 5.962302 26 H 6.697012 7.783930 6.605764 6.610074 6.323775 27 H 6.657290 7.423219 6.708214 5.377527 5.266010 28 H 5.087837 5.477785 5.208683 3.144664 3.367934 29 C 5.936547 4.347094 5.655833 4.902323 5.903885 30 H 5.797603 4.184069 5.692227 5.101977 5.994832 31 H 6.774741 5.285046 6.613229 5.281883 6.289821 32 H 6.427786 4.747561 5.857641 5.708056 6.728536 33 H 4.491876 3.353332 4.631631 2.730627 3.750976 34 H 5.337107 3.904702 4.370921 4.817065 5.832748 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357762 4.017353 0.000000 19 C 3.334075 4.536964 1.408639 0.000000 20 C 4.609852 5.861406 2.448081 1.395292 0.000000 21 C 5.636124 6.632257 2.831889 2.417380 1.396421 22 C 5.659139 6.302090 2.446918 2.782311 2.412500 23 C 4.674021 5.091129 1.406560 2.402730 2.783889 24 H 5.146592 5.201679 2.163234 3.396341 3.871253 25 H 6.660972 7.164991 3.426517 3.869632 3.399901 26 H 6.625071 7.676970 3.918975 3.403781 2.158334 27 H 5.016328 6.464336 3.428225 2.155095 1.087345 28 H 2.691417 4.182270 2.167378 1.088865 2.140584 29 C 5.066413 4.251015 6.658468 7.259876 8.629067 30 H 5.431553 4.285873 7.058893 7.781070 9.166590 31 H 5.250385 4.609855 7.256311 7.687417 9.049108 32 H 5.883419 5.159737 7.074149 7.716381 9.044520 33 H 2.892691 2.146921 4.886813 5.396803 6.789866 34 H 4.993176 4.717737 5.224355 5.874022 7.100071 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418492 1.396885 0.000000 24 H 3.394591 2.142815 1.087558 0.000000 25 H 2.156157 1.087342 2.155786 2.460493 0.000000 26 H 1.087086 2.157631 3.405147 4.290718 2.487267 27 H 2.157260 3.399688 3.871216 4.958596 4.301053 28 H 3.393960 3.870938 3.397954 4.310267 4.958274 29 C 9.402561 8.967435 7.655554 7.549042 9.765666 30 H 9.868528 9.331635 7.972389 7.755306 10.077583 31 H 9.942263 9.634018 8.363668 8.360728 10.493730 32 H 9.754094 9.275555 7.982724 7.825564 10.025696 33 H 7.632323 7.298567 6.020587 6.074379 8.175919 34 H 7.713001 7.247505 6.048286 5.971126 7.982658 26 27 28 29 30 26 H 0.000000 27 H 2.487826 0.000000 28 H 4.289304 2.457806 0.000000 29 C 10.468443 9.206519 6.813032 0.000000 30 H 10.950153 9.804226 7.399528 1.098743 0.000000 31 H 10.992874 9.520668 7.102554 1.098982 1.760637 32 H 10.803569 9.642338 7.331987 1.095610 1.774649 33 H 8.700991 7.353565 4.912558 2.205045 2.571811 34 H 8.724254 7.743043 5.652113 2.680422 3.467336 31 32 33 34 31 H 0.000000 32 H 1.774105 0.000000 33 H 2.578548 3.106133 0.000000 34 H 3.435855 2.362791 3.044948 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658172 0.3029279 0.2989455 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6669852411 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000289 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937198965 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005042167 0.006686328 -0.005751898 2 6 0.004389646 -0.006532427 0.006379964 3 6 0.001536478 -0.001716326 -0.000347487 4 1 -0.000465483 0.001329676 0.000090388 5 6 0.000114215 0.000053197 0.000058746 6 1 -0.000014733 0.000009828 -0.000000618 7 1 0.000017241 -0.000031989 0.000013560 8 1 -0.000001113 -0.000003818 0.000012413 9 14 0.000060436 -0.000051004 0.000026204 10 6 -0.000014217 -0.000020816 -0.000032685 11 1 0.000048665 -0.000052539 0.000066659 12 1 -0.000045494 0.000091618 0.000016750 13 1 -0.000030886 -0.000053520 -0.000088022 14 6 -0.000025130 0.000006467 -0.000005061 15 1 0.000035235 0.000010093 -0.000002846 16 1 -0.000027018 -0.000017940 -0.000026687 17 1 -0.000016618 0.000031693 0.000038364 18 6 -0.000029692 0.000025017 0.000038519 19 6 0.000013979 -0.000055661 -0.000013952 20 6 -0.000005032 0.000003586 0.000004663 21 6 -0.000005126 -0.000000408 0.000001057 22 6 -0.000000110 0.000001958 -0.000001652 23 6 -0.000021817 0.000075448 0.000020491 24 1 0.000001537 -0.000010100 -0.000002641 25 1 -0.000000425 -0.000003086 0.000000285 26 1 -0.000001980 0.000001345 0.000002149 27 1 -0.000002094 0.000003554 0.000002896 28 1 -0.000001342 0.000000551 0.000002404 29 6 -0.000486079 0.000328235 -0.000412499 30 1 -0.000019271 -0.000040103 -0.000054933 31 1 -0.000067753 -0.000004204 0.000000145 32 1 0.000047408 0.000003835 0.000010469 33 1 -0.000234088 0.000342898 -0.000209000 34 1 0.000292827 -0.000411385 0.000163853 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686328 RMS 0.001449768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011229921 RMS 0.000863844 Search for a local minimum. Step number 161 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845495 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05739 0.00028 0.00000 0.00124 0.00124 2.05863 R4 2.86923 0.00065 0.00000 0.00287 0.00287 2.87210 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92541 0.00005 0.00000 0.00022 0.00022 2.92563 R8 3.63925 0.00002 0.00000 0.00011 0.00011 3.63936 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06781 0.00002 0.00000 0.00008 0.00008 2.06789 R11 2.07335 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57619 0.00002 0.00000 0.00009 0.00009 3.57627 R13 3.58859 0.00003 0.00000 0.00015 0.00015 3.58874 R14 3.58783 0.00000 0.00000 -0.00001 -0.00001 3.58782 R15 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R16 2.07094 0.00001 0.00000 0.00006 0.00006 2.07100 R17 2.07119 -0.00001 0.00000 -0.00002 -0.00002 2.07117 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06951 0.00000 0.00000 -0.00001 -0.00001 2.06950 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65801 -0.00001 0.00000 -0.00003 -0.00003 2.65799 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63885 0.00000 0.00000 -0.00001 -0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R33 2.07678 -0.00002 0.00000 -0.00008 -0.00008 2.07670 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17065 0.00048 0.00000 0.00213 0.00213 2.17278 A2 2.09320 0.00014 0.00000 0.00064 0.00064 2.09384 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25164 0.00027 0.00000 0.00121 0.00121 2.25285 A5 2.03564 0.00029 0.00000 0.00131 0.00131 2.03695 A6 1.99591 -0.00057 0.00000 -0.00252 -0.00252 1.99338 A7 1.88728 -0.00003 0.00000 -0.00017 -0.00017 1.88711 A8 1.90969 0.00019 0.00000 0.00027 0.00027 1.90996 A9 2.03623 -0.00005 0.00000 0.00031 0.00031 2.03654 A10 1.85267 0.00038 0.00000 0.00002 0.00002 1.85269 A11 1.85166 -0.00033 0.00000 0.00006 0.00006 1.85172 A12 1.91668 -0.00013 0.00000 -0.00051 -0.00051 1.91617 A13 1.93293 -0.00002 0.00000 -0.00008 -0.00008 1.93285 A14 1.95252 0.00005 0.00000 0.00024 0.00024 1.95277 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87967 -0.00001 0.00000 -0.00006 -0.00006 1.87962 A17 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A18 1.88150 -0.00002 0.00000 -0.00010 -0.00010 1.88140 A19 1.91971 -0.00001 0.00000 -0.00002 -0.00002 1.91969 A20 1.97516 0.00003 0.00000 0.00012 0.00012 1.97529 A21 1.87248 -0.00001 0.00000 -0.00002 -0.00002 1.87246 A22 1.90923 -0.00001 0.00000 -0.00005 -0.00005 1.90918 A23 1.92238 0.00001 0.00000 0.00003 0.00003 1.92241 A24 1.86361 -0.00001 0.00000 -0.00006 -0.00006 1.86355 A25 1.94289 0.00001 0.00000 0.00003 0.00003 1.94291 A26 1.92055 0.00003 0.00000 0.00012 0.00012 1.92067 A27 1.96160 -0.00001 0.00000 -0.00006 -0.00006 1.96154 A28 1.88175 -0.00002 0.00000 -0.00007 -0.00007 1.88168 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87393 -0.00001 0.00000 -0.00003 -0.00003 1.87390 A31 1.91085 0.00001 0.00000 0.00002 0.00002 1.91087 A32 1.95827 -0.00001 0.00000 -0.00005 -0.00005 1.95822 A33 1.96224 0.00003 0.00000 0.00012 0.00012 1.96237 A34 1.87423 0.00000 0.00000 -0.00001 -0.00001 1.87422 A35 1.87507 -0.00002 0.00000 -0.00007 -0.00007 1.87501 A36 1.87926 -0.00001 0.00000 -0.00004 -0.00004 1.87923 A37 2.10205 0.00000 0.00000 0.00002 0.00002 2.10207 A38 2.13586 0.00000 0.00000 -0.00001 -0.00001 2.13585 A39 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 0.00001 0.00001 2.12193 A53 2.09013 0.00000 0.00000 -0.00001 -0.00001 2.09012 A54 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88399 -0.00001 0.00000 -0.00005 -0.00005 1.88394 A60 1.88285 -0.00001 0.00000 -0.00003 -0.00003 1.88282 D1 3.11862 -0.00029 0.00000 -0.00005 -0.00005 3.11857 D2 -0.02161 0.00029 0.00000 0.00004 0.00004 -0.02157 D3 0.00822 -0.00029 0.00000 -0.00006 -0.00006 0.00815 D4 -3.13202 0.00028 0.00000 0.00003 0.00003 -3.13199 D5 2.14568 -0.00004 0.00000 -0.00018 -0.00018 2.14549 D6 -2.06493 -0.00001 0.00000 -0.00006 -0.00006 -2.06499 D7 0.03950 -0.00003 0.00000 -0.00013 -0.00013 0.03937 D8 -1.02590 -0.00003 0.00000 -0.00013 -0.00013 -1.02603 D9 1.04668 0.00000 0.00000 0.00000 0.00000 1.04668 D10 -3.13208 -0.00002 0.00000 -0.00007 -0.00007 -3.13215 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87630 0.00054 0.00000 -0.00008 -0.00008 2.87622 D13 0.68762 0.00059 0.00000 0.00015 0.00015 0.68777 D14 1.74400 0.00052 0.00000 -0.00009 -0.00009 1.74391 D15 -0.26663 -0.00002 0.00000 -0.00017 -0.00017 -0.26679 D16 -2.45530 0.00003 0.00000 0.00006 0.00006 -2.45524 D17 0.96479 0.00008 0.00000 -0.00015 -0.00015 0.96464 D18 3.06191 0.00009 0.00000 -0.00012 -0.00012 3.06180 D19 -1.11401 0.00009 0.00000 -0.00009 -0.00009 -1.11410 D20 -1.06789 -0.00019 0.00000 -0.00010 -0.00010 -1.06798 D21 1.02923 -0.00018 0.00000 -0.00006 -0.00006 1.02917 D22 3.13650 -0.00017 0.00000 -0.00004 -0.00004 3.13646 D23 -3.06234 0.00007 0.00000 0.00007 0.00007 -3.06228 D24 -0.96522 0.00007 0.00000 0.00010 0.00010 -0.96512 D25 1.14204 0.00008 0.00000 0.00013 0.00013 1.14217 D26 1.04027 0.00011 0.00000 -0.00010 -0.00010 1.04017 D27 -1.10093 0.00011 0.00000 -0.00011 -0.00011 -1.10104 D28 3.13122 0.00011 0.00000 -0.00009 -0.00009 3.13112 D29 -3.13998 -0.00021 0.00000 -0.00008 -0.00008 -3.14007 D30 1.00200 -0.00021 0.00000 -0.00009 -0.00009 1.00190 D31 -1.04904 -0.00021 0.00000 -0.00007 -0.00007 -1.04911 D32 -1.14488 0.00000 0.00000 -0.00027 -0.00027 -1.14515 D33 2.99710 0.00000 0.00000 -0.00028 -0.00028 2.99682 D34 0.94606 0.00000 0.00000 -0.00026 -0.00026 0.94580 D35 -3.09368 -0.00008 0.00000 -0.00034 -0.00034 -3.09401 D36 -1.00854 -0.00008 0.00000 -0.00034 -0.00034 -1.00887 D37 1.07887 -0.00007 0.00000 -0.00033 -0.00033 1.07854 D38 -0.91407 -0.00005 0.00000 -0.00023 -0.00023 -0.91430 D39 1.17107 -0.00005 0.00000 -0.00023 -0.00023 1.17084 D40 -3.02471 -0.00005 0.00000 -0.00022 -0.00022 -3.02493 D41 1.12916 -0.00007 0.00000 -0.00031 -0.00031 1.12885 D42 -3.06889 -0.00007 0.00000 -0.00031 -0.00031 -3.06920 D43 -0.98148 -0.00007 0.00000 -0.00031 -0.00031 -0.98179 D44 -2.90936 0.00003 0.00000 0.00014 0.00014 -2.90922 D45 -0.83025 0.00003 0.00000 0.00012 0.00012 -0.83013 D46 1.29112 0.00003 0.00000 0.00013 0.00013 1.29125 D47 1.22681 0.00003 0.00000 0.00012 0.00012 1.22692 D48 -2.97727 0.00002 0.00000 0.00010 0.00010 -2.97717 D49 -0.85589 0.00002 0.00000 0.00011 0.00011 -0.85579 D50 -0.85314 0.00003 0.00000 0.00014 0.00014 -0.85300 D51 1.22597 0.00003 0.00000 0.00012 0.00012 1.22609 D52 -2.93584 0.00003 0.00000 0.00013 0.00013 -2.93571 D53 1.23109 -0.00004 0.00000 -0.00018 -0.00018 1.23091 D54 -1.90954 -0.00005 0.00000 -0.00020 -0.00020 -1.90974 D55 -2.96285 -0.00005 0.00000 -0.00020 -0.00020 -2.96306 D56 0.17970 -0.00005 0.00000 -0.00023 -0.00023 0.17948 D57 -0.89146 -0.00006 0.00000 -0.00028 -0.00028 -0.89173 D58 2.25110 -0.00007 0.00000 -0.00030 -0.00030 2.25080 D59 -3.13775 0.00000 0.00000 -0.00002 -0.00002 -3.13777 D60 0.00675 -0.00001 0.00000 -0.00002 -0.00002 0.00673 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13990 0.00000 0.00000 0.00002 0.00002 3.13992 D64 -0.00526 0.00001 0.00000 0.00003 0.00003 -0.00522 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13727 0.00000 0.00000 0.00001 0.00001 3.13728 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13603 D70 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00114 0.00000 0.00000 0.00000 0.00000 0.00113 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13971 0.00000 0.00000 -0.00001 -0.00001 -3.13972 D81 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D82 0.00110 0.00000 0.00000 -0.00001 -0.00001 0.00110 Item Value Threshold Converged? Maximum Force 0.011230 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.655713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368941 0.688662 0.313957 2 6 0 0.447624 -0.184573 0.951723 3 6 0 1.526433 0.092732 1.985756 4 1 0 2.431225 0.434504 1.454631 5 6 0 1.915026 -1.229086 2.691897 6 1 0 2.218391 -1.987388 1.958113 7 1 0 2.746638 -1.089749 3.389360 8 1 0 1.070602 -1.644931 3.255690 9 14 0 1.136766 1.444467 3.301026 10 6 0 -0.406557 0.963725 4.285167 11 1 0 -0.676468 1.742012 5.008606 12 1 0 -1.256752 0.826691 3.607348 13 1 0 -0.274209 0.026411 4.837592 14 6 0 0.892246 3.170912 2.548624 15 1 0 0.911983 3.923607 3.346001 16 1 0 1.684577 3.428089 1.835651 17 1 0 -0.066897 3.268413 2.029152 18 6 0 2.639602 1.557831 4.455708 19 6 0 3.852984 2.106155 3.996064 20 6 0 4.974120 2.197484 4.821622 21 6 0 4.908717 1.741830 6.139983 22 6 0 3.718342 1.196841 6.622122 23 6 0 2.601778 1.107132 5.787553 24 1 0 1.684802 0.680092 6.187022 25 1 0 3.657864 0.841925 7.648129 26 1 0 5.779606 1.812815 6.786720 27 1 0 5.897277 2.625481 4.438321 28 1 0 3.929229 2.473580 2.973906 29 6 0 -1.389863 0.300376 -0.720480 30 1 0 -2.397789 0.630982 -0.434152 31 1 0 -1.173826 0.765995 -1.692179 32 1 0 -1.419532 -0.785002 -0.866789 33 1 0 -0.290593 1.755776 0.518596 34 1 0 0.329468 -1.243165 0.698971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596630 1.519851 0.000000 4 H 3.034249 2.137953 1.103427 0.000000 5 C 3.814297 2.504492 1.548175 2.136544 0.000000 6 H 4.069247 2.720032 2.192366 2.482811 1.097948 7 H 4.725217 3.470861 2.203921 2.483145 1.094279 8 H 4.021409 2.798036 2.199997 3.069065 1.097197 9 Si 3.429429 2.940733 1.925866 2.470795 2.850370 10 C 3.980903 3.627680 3.127678 4.042897 3.568849 11 H 4.821187 4.629645 4.087850 4.898783 4.572790 12 H 3.413749 3.313592 3.303691 4.288261 3.889016 13 H 4.572835 3.957970 3.373377 4.350901 3.312556 14 C 3.570140 3.742601 3.192836 3.324636 4.519578 15 H 4.615076 4.777587 4.111377 4.249615 5.290009 16 H 3.746592 3.919529 3.342476 3.108732 4.740838 17 H 3.112593 3.653587 3.553242 3.821221 4.959309 18 C 5.192387 4.485381 3.079987 3.211191 3.376824 19 C 5.778569 5.109983 3.675331 3.357783 4.071900 20 C 7.151496 6.414006 4.935450 4.572860 5.063119 21 C 7.931294 7.108475 5.605085 5.458901 5.447736 22 C 7.533729 6.690241 5.245895 5.379665 4.958199 23 C 6.241838 5.449231 4.079097 4.388135 3.938607 24 H 6.221803 5.448542 4.245081 4.797186 3.989219 25 H 8.368316 7.496744 6.096454 6.326931 5.647194 26 H 8.998057 8.152716 6.640590 6.445353 6.399666 27 H 7.747718 7.053473 5.615530 5.071125 5.810853 28 H 5.360553 4.824580 3.523962 2.951279 4.224486 29 C 1.504363 2.531363 3.983919 4.398842 4.990578 30 H 2.163150 3.268357 4.641679 5.188977 5.642022 31 H 2.162962 3.243902 4.612146 4.796738 5.722017 32 H 2.160923 2.674654 4.193583 4.658810 4.897013 33 H 1.089380 2.120736 2.867029 3.167052 4.300860 34 H 2.089968 1.094742 2.207524 2.793381 2.546752 6 7 8 9 10 6 H 0.000000 7 H 1.770104 0.000000 8 H 1.765900 1.770647 0.000000 9 Si 3.840697 3.003621 3.090439 0.000000 10 C 4.584168 3.868057 3.169686 1.892483 0.000000 11 H 5.620866 4.728476 4.194801 2.508422 1.096333 12 H 4.766092 4.443804 3.413086 2.490866 1.095925 13 H 4.308113 3.531105 2.665392 2.522452 1.096014 14 C 5.358677 4.722164 4.870739 1.899082 3.094211 15 H 6.210700 5.338687 5.571529 2.489717 3.373645 16 H 5.443101 4.894165 5.303679 2.526298 4.055375 17 H 5.731581 5.362809 5.190303 2.528488 3.242924 18 C 4.357060 2.856262 3.762909 1.898592 3.108235 19 C 4.856155 3.435971 4.728685 2.880755 4.419549 20 C 5.771212 4.221251 5.696820 4.195776 5.546317 21 C 6.215542 4.500928 5.875409 4.730297 5.683126 22 C 5.843128 4.077187 5.139948 4.213731 4.746629 23 C 4.938385 3.255549 4.040876 2.905661 3.365680 24 H 5.028304 3.476600 3.791529 3.035389 2.841000 25 H 6.515625 4.764327 5.672028 5.061253 5.276728 26 H 7.102059 5.400540 6.826339 5.817362 6.726614 27 H 6.400328 4.982949 6.552239 5.034947 6.520982 28 H 4.884571 3.777359 5.021284 2.993982 4.774736 29 C 5.042640 5.994487 5.064389 4.885214 5.144262 30 H 5.821332 6.636662 5.551977 5.206380 5.133001 31 H 5.693231 6.681008 5.944025 5.543579 6.029633 32 H 4.760282 5.963610 4.892349 5.373628 5.534150 33 H 4.730590 5.055993 4.572674 3.142640 3.850695 34 H 2.389003 3.620005 2.692119 3.826981 4.274681 11 12 13 14 15 11 H 0.000000 12 H 1.771459 0.000000 13 H 1.770408 1.766165 0.000000 14 C 3.248711 3.351785 4.060526 0.000000 15 H 3.169666 3.789803 4.338206 1.096699 0.000000 16 H 4.299423 4.307854 4.941650 1.096476 1.767371 17 H 3.402737 3.141411 4.294285 1.095132 1.766799 18 C 3.366888 4.054116 3.313815 3.048319 3.132573 19 C 4.655510 5.281812 4.697577 3.463345 3.517841 20 C 5.671998 6.494406 5.679681 4.772397 4.653807 21 C 5.698623 6.727907 5.612629 5.574242 5.342319 22 C 4.713280 5.829017 4.527131 5.336399 5.103320 23 C 3.428809 4.440743 3.215849 4.203848 4.092568 24 H 2.844633 3.915221 2.466979 4.479985 4.380530 25 H 5.153996 6.362515 4.901569 6.251221 5.961957 26 H 6.696835 7.784034 6.605983 6.610005 6.323587 27 H 6.657317 7.423362 6.708339 5.377618 5.266066 28 H 5.087990 5.477946 5.208728 3.144900 3.368205 29 C 5.950603 4.361745 5.675553 4.912743 5.912915 30 H 5.815578 4.204044 5.715451 5.115909 6.007123 31 H 6.789735 5.300524 6.632813 5.294969 6.301141 32 H 6.438804 4.758355 5.874531 5.714772 6.734579 33 H 4.506581 3.367053 4.652386 2.742760 3.760306 34 H 5.338177 3.906283 4.370861 4.818922 5.834520 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357773 4.017387 0.000000 19 C 3.334199 4.537076 1.408627 0.000000 20 C 4.609936 5.861453 2.448066 1.395289 0.000000 21 C 5.636118 6.632203 2.831877 2.417373 1.396415 22 C 5.659061 6.301969 2.446905 2.782294 2.412481 23 C 4.673931 5.091025 1.406546 2.402706 2.783864 24 H 5.146448 5.201513 2.163219 3.396317 3.871229 25 H 6.660856 7.164816 3.426504 3.869615 3.399884 26 H 6.625063 7.676902 3.918963 3.403775 2.158330 27 H 5.016464 6.464428 3.428211 2.155092 1.087345 28 H 2.691686 4.182504 2.167365 1.088863 2.140580 29 C 5.076276 4.256754 6.679124 7.279703 8.649520 30 H 5.444403 4.296157 7.081319 7.802251 9.188152 31 H 5.263345 4.619058 7.277757 7.708500 9.070613 32 H 5.889721 5.162002 7.091854 7.733405 9.062673 33 H 2.903888 2.149392 4.911830 5.420774 6.813835 34 H 4.994895 4.720256 5.224496 5.874005 7.099797 21 22 23 24 25 21 C 0.000000 22 C 1.395157 0.000000 23 C 2.418474 1.396879 0.000000 24 H 3.394573 2.142808 1.087558 0.000000 25 H 2.156146 1.087342 2.155782 2.460486 0.000000 26 H 1.087086 2.157620 3.405131 4.290701 2.487256 27 H 2.157253 3.399669 3.871191 4.958572 4.301035 28 H 3.393950 3.870919 3.397928 4.310240 4.958255 29 C 9.424217 8.989506 7.677144 7.570426 9.788076 30 H 9.891323 9.355119 7.995749 7.778812 10.101420 31 H 9.964555 9.656425 8.385580 8.382181 10.516289 32 H 9.773764 9.295657 8.001960 7.844721 10.046425 33 H 7.657220 7.323728 6.045532 6.098388 8.200955 34 H 7.712608 7.247193 6.048219 5.971144 7.982268 26 27 28 29 30 26 H 0.000000 27 H 2.487821 0.000000 28 H 4.289296 2.457804 0.000000 29 C 10.490320 9.226145 6.831109 0.000000 30 H 10.973036 9.824823 7.418974 1.098726 0.000000 31 H 11.015343 9.541552 7.122455 1.098942 1.760383 32 H 10.823698 9.659776 7.347009 1.095596 1.774591 33 H 8.725821 7.376338 4.934642 2.204970 2.571607 34 H 8.723744 7.742716 5.652239 2.711726 3.497760 31 32 33 34 31 H 0.000000 32 H 1.774044 0.000000 33 H 2.578235 3.106340 0.000000 34 H 3.466153 2.391760 3.067679 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2650978 0.3019695 0.2979937 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5777853166 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936973543 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011320982 -0.011108697 0.007115221 2 6 -0.011986720 0.011392354 -0.006473868 3 6 0.000483088 -0.001289065 -0.001230465 4 1 -0.000452717 0.001393933 0.000065086 5 6 -0.000113180 -0.000064671 -0.000108486 6 1 0.000005133 -0.000021226 -0.000011000 7 1 -0.000003358 0.000053082 -0.000052036 8 1 0.000021467 0.000020651 -0.000004133 9 14 -0.000157023 0.000092054 -0.000030908 10 6 -0.000024931 -0.000034395 -0.000051193 11 1 0.000068776 -0.000046313 0.000076528 12 1 0.000015180 0.000088589 -0.000001939 13 1 -0.000033569 -0.000061379 -0.000068920 14 6 -0.000001965 -0.000039158 -0.000039372 15 1 0.000039852 -0.000008548 -0.000000173 16 1 -0.000020623 -0.000011965 -0.000028662 17 1 -0.000023958 -0.000024548 0.000027728 18 6 -0.000024689 0.000009511 0.000024818 19 6 0.000023642 -0.000056400 -0.000022365 20 6 0.000000563 0.000008128 -0.000000100 21 6 0.000003787 0.000002269 0.000002749 22 6 -0.000004031 0.000000075 0.000006835 23 6 -0.000031606 0.000065194 0.000033074 24 1 0.000001549 -0.000009588 -0.000003633 25 1 -0.000001044 -0.000002832 0.000000046 26 1 -0.000001873 0.000001416 0.000001612 27 1 -0.000002619 0.000003898 0.000002736 28 1 -0.000001411 0.000002814 -0.000000089 29 6 0.000830483 -0.000564932 0.000720738 30 1 0.000026860 0.000013839 0.000119935 31 1 0.000086778 0.000061103 0.000013346 32 1 -0.000031990 0.000000292 -0.000067777 33 1 0.000460057 -0.000579787 0.000305281 34 1 -0.000470890 0.000714303 -0.000320615 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986720 RMS 0.002477932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019360897 RMS 0.001477762 Search for a local minimum. Step number 162 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847137 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05863 -0.00048 0.00000 -0.00124 -0.00124 2.05739 R4 2.87210 -0.00111 0.00000 -0.00287 -0.00287 2.86923 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08524 R7 2.92563 -0.00009 0.00000 -0.00022 -0.00022 2.92540 R8 3.63936 -0.00004 0.00000 -0.00010 -0.00010 3.63925 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06789 -0.00003 0.00000 -0.00008 -0.00008 2.06781 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57627 -0.00003 0.00000 -0.00009 -0.00009 3.57618 R13 3.58874 -0.00006 0.00000 -0.00015 -0.00015 3.58860 R14 3.58782 0.00000 0.00000 0.00001 0.00001 3.58783 R15 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R16 2.07100 -0.00002 0.00000 -0.00006 -0.00006 2.07094 R17 2.07117 0.00001 0.00000 0.00003 0.00003 2.07119 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R20 2.06950 0.00000 0.00000 0.00001 0.00001 2.06951 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65799 0.00001 0.00000 0.00002 0.00002 2.65801 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63884 0.00001 0.00000 0.00001 0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 0.00001 0.00000 0.00003 0.00003 2.07632 R33 2.07670 0.00003 0.00000 0.00008 0.00008 2.07677 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17278 -0.00082 0.00000 -0.00213 -0.00213 2.17065 A2 2.09384 -0.00025 0.00000 -0.00064 -0.00064 2.09320 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25285 -0.00047 0.00000 -0.00122 -0.00122 2.25163 A5 2.03695 -0.00051 0.00000 -0.00131 -0.00131 2.03565 A6 1.99338 0.00098 0.00000 0.00253 0.00253 1.99591 A7 1.88711 0.00007 0.00000 0.00016 0.00016 1.88727 A8 1.90996 0.00003 0.00000 -0.00026 -0.00026 1.90970 A9 2.03654 -0.00025 0.00000 -0.00033 -0.00033 2.03621 A10 1.85269 0.00038 0.00000 -0.00001 -0.00001 1.85268 A11 1.85172 -0.00038 0.00000 -0.00007 -0.00007 1.85165 A12 1.91617 0.00020 0.00000 0.00054 0.00054 1.91671 A13 1.93285 0.00003 0.00000 0.00008 0.00008 1.93293 A14 1.95277 -0.00009 0.00000 -0.00024 -0.00024 1.95252 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87962 0.00002 0.00000 0.00006 0.00006 1.87968 A17 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86952 A18 1.88140 0.00004 0.00000 0.00010 0.00010 1.88150 A19 1.91969 0.00002 0.00000 0.00004 0.00004 1.91973 A20 1.97529 -0.00006 0.00000 -0.00016 -0.00016 1.97513 A21 1.87246 0.00001 0.00000 0.00003 0.00003 1.87249 A22 1.90918 0.00003 0.00000 0.00007 0.00007 1.90925 A23 1.92241 -0.00002 0.00000 -0.00005 -0.00005 1.92236 A24 1.86355 0.00002 0.00000 0.00006 0.00006 1.86362 A25 1.94291 -0.00001 0.00000 -0.00002 -0.00002 1.94290 A26 1.92067 -0.00004 0.00000 -0.00011 -0.00011 1.92056 A27 1.96154 0.00001 0.00000 0.00003 0.00003 1.96158 A28 1.88168 0.00003 0.00000 0.00007 0.00007 1.88175 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87390 0.00001 0.00000 0.00003 0.00003 1.87393 A31 1.91087 0.00000 0.00000 -0.00001 -0.00001 1.91087 A32 1.95822 0.00001 0.00000 0.00003 0.00003 1.95825 A33 1.96237 -0.00005 0.00000 -0.00012 -0.00012 1.96224 A34 1.87422 0.00000 0.00000 0.00000 0.00000 1.87422 A35 1.87501 0.00003 0.00000 0.00007 0.00007 1.87508 A36 1.87923 0.00001 0.00000 0.00004 0.00004 1.87926 A37 2.10207 0.00000 0.00000 -0.00001 -0.00001 2.10206 A38 2.13585 0.00000 0.00000 0.00000 0.00000 2.13585 A39 2.04527 0.00000 0.00000 0.00001 0.00001 2.04528 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12193 0.00000 0.00000 -0.00001 -0.00001 2.12192 A53 2.09012 0.00000 0.00000 0.00000 0.00000 2.09012 A54 2.07113 0.00000 0.00000 0.00001 0.00001 2.07114 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88394 0.00002 0.00000 0.00005 0.00005 1.88399 A60 1.88282 0.00001 0.00000 0.00003 0.00003 1.88285 D1 3.11857 -0.00026 0.00000 0.00005 0.00005 3.11862 D2 -0.02157 0.00027 0.00000 -0.00001 -0.00001 -0.02158 D3 0.00815 -0.00027 0.00000 0.00004 0.00004 0.00819 D4 -3.13199 0.00027 0.00000 -0.00003 -0.00003 -3.13202 D5 2.14549 0.00001 0.00000 0.00002 0.00002 2.14552 D6 -2.06499 -0.00004 0.00000 -0.00010 -0.00010 -2.06509 D7 0.03937 -0.00001 0.00000 -0.00003 -0.00003 0.03934 D8 -1.02603 -0.00001 0.00000 -0.00001 -0.00001 -1.02604 D9 1.04668 -0.00005 0.00000 -0.00014 -0.00014 1.04654 D10 -3.13215 -0.00002 0.00000 -0.00006 -0.00006 -3.13221 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87622 0.00059 0.00000 0.00006 0.00006 2.87628 D13 0.68777 0.00049 0.00000 -0.00019 -0.00019 0.68759 D14 1.74391 0.00056 0.00000 0.00006 0.00006 1.74397 D15 -0.26679 0.00006 0.00000 0.00012 0.00012 -0.26667 D16 -2.45524 -0.00004 0.00000 -0.00013 -0.00013 -2.45537 D17 0.96464 0.00015 0.00000 0.00010 0.00010 0.96474 D18 3.06180 0.00014 0.00000 0.00007 0.00007 3.06186 D19 -1.11410 0.00013 0.00000 0.00004 0.00004 -1.11406 D20 -1.06798 -0.00015 0.00000 0.00004 0.00004 -1.06794 D21 1.02917 -0.00016 0.00000 0.00001 0.00001 1.02919 D22 3.13646 -0.00017 0.00000 -0.00001 -0.00001 3.13644 D23 -3.06228 0.00000 0.00000 -0.00013 -0.00013 -3.06240 D24 -0.96512 -0.00001 0.00000 -0.00016 -0.00016 -0.96528 D25 1.14217 -0.00002 0.00000 -0.00019 -0.00019 1.14198 D26 1.04017 0.00011 0.00000 -0.00007 -0.00007 1.04010 D27 -1.10104 0.00011 0.00000 -0.00008 -0.00008 -1.10112 D28 3.13112 0.00010 0.00000 -0.00009 -0.00009 3.13104 D29 -3.14007 -0.00024 0.00000 -0.00013 -0.00013 -3.14019 D30 1.00190 -0.00025 0.00000 -0.00014 -0.00014 1.00177 D31 -1.04911 -0.00025 0.00000 -0.00014 -0.00014 -1.04926 D32 -1.14515 0.00009 0.00000 0.00008 0.00008 -1.14507 D33 2.99682 0.00009 0.00000 0.00007 0.00007 2.99689 D34 0.94580 0.00008 0.00000 0.00007 0.00007 0.94587 D35 -3.09401 -0.00004 0.00000 -0.00011 -0.00011 -3.09412 D36 -1.00887 -0.00004 0.00000 -0.00010 -0.00010 -1.00897 D37 1.07854 -0.00004 0.00000 -0.00011 -0.00011 1.07843 D38 -0.91430 -0.00009 0.00000 -0.00024 -0.00024 -0.91454 D39 1.17084 -0.00009 0.00000 -0.00023 -0.00023 1.17061 D40 -3.02493 -0.00009 0.00000 -0.00024 -0.00024 -3.02517 D41 1.12885 -0.00006 0.00000 -0.00014 -0.00014 1.12870 D42 -3.06920 -0.00005 0.00000 -0.00014 -0.00014 -3.06933 D43 -0.98179 -0.00006 0.00000 -0.00015 -0.00015 -0.98193 D44 -2.90922 0.00002 0.00000 0.00006 0.00006 -2.90917 D45 -0.83013 0.00003 0.00000 0.00007 0.00007 -0.83006 D46 1.29125 0.00002 0.00000 0.00005 0.00005 1.29130 D47 1.22692 0.00003 0.00000 0.00006 0.00006 1.22699 D48 -2.97717 0.00003 0.00000 0.00008 0.00008 -2.97709 D49 -0.85579 0.00002 0.00000 0.00006 0.00006 -0.85573 D50 -0.85300 0.00002 0.00000 0.00004 0.00004 -0.85296 D51 1.22609 0.00002 0.00000 0.00006 0.00006 1.22615 D52 -2.93571 0.00001 0.00000 0.00004 0.00004 -2.93567 D53 1.23091 -0.00007 0.00000 -0.00019 -0.00019 1.23073 D54 -1.90974 -0.00008 0.00000 -0.00020 -0.00020 -1.90994 D55 -2.96306 -0.00006 0.00000 -0.00015 -0.00015 -2.96321 D56 0.17948 -0.00006 0.00000 -0.00016 -0.00016 0.17931 D57 -0.89173 -0.00002 0.00000 -0.00005 -0.00005 -0.89179 D58 2.25080 -0.00002 0.00000 -0.00006 -0.00006 2.25073 D59 -3.13777 -0.00001 0.00000 -0.00002 -0.00002 -3.13778 D60 0.00673 0.00000 0.00000 -0.00001 -0.00001 0.00672 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13992 0.00001 0.00000 0.00002 0.00002 3.13994 D64 -0.00522 0.00001 0.00000 0.00002 0.00002 -0.00521 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13728 0.00000 0.00000 0.00001 0.00001 3.13729 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13603 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D81 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D82 0.00110 0.00000 0.00000 0.00000 0.00000 0.00109 Item Value Threshold Converged? Maximum Force 0.019361 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028894 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.228834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356181 0.680750 0.326592 2 6 0 0.443635 -0.178079 0.949302 3 6 0 1.522274 0.096763 1.981935 4 1 0 2.427028 0.438740 1.450798 5 6 0 1.910276 -1.226432 2.685557 6 1 0 2.212667 -1.983797 1.950361 7 1 0 2.742403 -1.088642 3.382650 8 1 0 1.065929 -1.642576 3.249186 9 14 0 1.133977 1.447138 3.298925 10 6 0 -0.409218 0.966266 4.283111 11 1 0 -0.678248 1.743850 5.007641 12 1 0 -1.259710 0.830707 3.605417 13 1 0 -0.277326 0.028155 4.834319 14 6 0 0.890319 3.174447 2.548423 15 1 0 0.910884 3.926298 3.346562 16 1 0 1.682517 3.431845 1.835371 17 1 0 -0.069000 3.272997 2.029462 18 6 0 2.637297 1.558214 4.453203 19 6 0 3.850928 2.106131 3.993689 20 6 0 4.972418 2.195811 4.818951 21 6 0 4.907140 1.738864 6.136877 22 6 0 3.716530 1.194240 6.618885 23 6 0 2.599603 1.106183 5.784614 24 1 0 1.682458 0.679398 6.183964 25 1 0 3.656155 0.838326 7.644551 26 1 0 5.778306 1.808562 6.783382 27 1 0 5.895751 2.623528 4.435763 28 1 0 3.927083 2.474541 2.971875 29 6 0 -1.376793 0.293668 -0.706551 30 1 0 -2.384368 0.624301 -0.418951 31 1 0 -1.161070 0.760309 -1.677875 32 1 0 -1.406899 -0.791555 -0.854021 33 1 0 -0.275530 1.746512 0.533886 34 1 0 0.322640 -1.234832 0.693559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570953 1.518332 0.000000 4 H 3.011422 2.136776 1.103464 0.000000 5 C 3.786673 2.502931 1.548056 2.136460 0.000000 6 H 4.041709 2.718862 2.192343 2.482780 1.097977 7 H 4.698027 3.469098 2.203611 2.482822 1.094239 8 H 3.995222 2.796689 2.199881 3.068984 1.097167 9 Si 3.412138 2.939155 1.925811 2.470712 2.850761 10 C 3.967162 3.626454 3.127636 4.042841 3.569336 11 H 4.811043 4.628450 4.087798 4.898692 4.573304 12 H 3.404343 3.312700 3.303605 4.288130 3.889316 13 H 4.555404 3.956726 3.373332 4.350899 3.313122 14 C 3.564944 3.741143 3.192556 3.324207 4.519608 15 H 4.610776 4.776096 4.111124 4.249197 5.290212 16 H 3.741822 3.918099 3.342144 3.108194 4.740700 17 H 3.114801 3.652323 3.552868 3.820736 4.959119 18 C 5.172985 4.483770 3.079980 3.211210 3.377482 19 C 5.760128 5.108381 3.675233 3.357674 4.072262 20 C 7.132368 6.412442 4.935398 4.572828 5.063579 21 C 7.910852 7.106932 5.605119 5.458994 5.448466 22 C 7.512896 6.688742 5.246000 5.379843 4.959161 23 C 6.221548 5.447731 4.079207 4.388305 3.939596 24 H 6.202004 5.447167 4.245252 4.797411 3.990356 25 H 8.347227 7.495314 6.096604 6.327163 5.648269 26 H 8.977418 8.151193 6.640629 6.445457 6.400391 27 H 7.729576 7.051949 5.615435 5.071031 5.811147 28 H 5.344302 4.823029 3.523764 2.950987 4.224534 29 C 1.502953 2.505665 3.958703 4.375416 4.962049 30 H 2.161611 3.242457 4.615669 5.165261 5.613123 31 H 2.161495 3.218339 4.586375 4.771420 5.693843 32 H 2.159985 2.655711 4.172746 4.639484 4.870460 33 H 1.088726 2.096144 2.837361 3.139239 4.271515 34 H 2.065168 1.093970 2.207302 2.793332 2.547296 6 7 8 9 10 6 H 0.000000 7 H 1.770134 0.000000 8 H 1.765895 1.770655 0.000000 9 Si 3.841029 3.004034 3.090864 0.000000 10 C 4.584634 3.868616 3.170350 1.892435 0.000000 11 H 5.621361 4.729108 4.195498 2.508368 1.096338 12 H 4.766345 4.444146 3.413595 2.490716 1.095894 13 H 4.308739 3.531762 2.666145 2.522445 1.096028 14 C 5.358522 4.722296 4.870896 1.899005 3.094188 15 H 6.210736 5.339044 5.571883 2.489634 3.373660 16 H 5.442743 4.894102 5.303660 2.526252 4.055350 17 H 5.731155 5.362742 5.190246 2.528330 3.242790 18 C 4.357794 2.857093 3.763497 1.898596 3.108148 19 C 4.856604 3.436390 4.728986 2.880762 4.419490 20 C 5.771842 4.221796 5.697195 4.195786 5.546252 21 C 6.216535 4.501849 5.876036 4.730311 5.683047 22 C 5.844368 4.078443 5.140825 4.213748 4.746536 23 C 4.939554 3.256851 4.041810 2.905677 3.365574 24 H 5.029624 3.478047 3.792702 3.035408 2.840887 25 H 6.517042 4.765706 5.673040 5.061275 5.276637 26 H 7.103088 5.401433 6.826960 5.817375 6.726534 27 H 6.400764 4.983259 6.552465 5.034957 6.520924 28 H 4.884617 3.777364 5.021330 2.993987 4.774697 29 C 5.013008 5.966584 5.036248 4.866035 5.126921 30 H 5.792110 6.608337 5.522546 5.184440 5.111511 31 H 5.663595 6.653167 5.916867 5.523360 6.011743 32 H 4.731517 5.937536 4.865740 5.358615 5.520455 33 H 4.702418 5.026079 4.545139 3.117976 3.831885 34 H 2.390126 3.620474 2.692576 3.826115 4.273796 11 12 13 14 15 11 H 0.000000 12 H 1.771485 0.000000 13 H 1.770420 1.766173 0.000000 14 C 3.248810 3.351564 4.060526 0.000000 15 H 3.169796 3.789613 4.338292 1.096690 0.000000 16 H 4.299516 4.307631 4.941637 1.096483 1.767371 17 H 3.402797 3.141052 4.294138 1.095138 1.766842 18 C 3.366705 4.053970 3.313813 3.048332 3.132567 19 C 4.655404 5.281674 4.697566 3.463423 3.517902 20 C 5.671852 6.494274 5.679682 4.772479 4.653877 21 C 5.698400 6.727785 5.612653 5.574294 5.342358 22 C 4.712988 5.828903 4.527176 5.336417 5.103321 23 C 3.428501 4.440618 3.215887 4.203843 4.092544 24 H 2.844244 3.915118 2.467065 4.479945 4.380471 25 H 5.153671 6.362420 4.901638 6.251226 5.961945 26 H 6.696606 7.783915 6.606010 6.610063 6.323633 27 H 6.657203 7.423228 6.708330 5.377724 5.266163 28 H 5.087959 5.477809 5.208700 3.145014 3.368300 29 C 5.936580 4.346860 5.655137 4.902402 5.903999 30 H 5.797598 4.183659 5.691385 5.102169 5.995078 31 H 6.774702 5.284682 6.612543 5.281842 6.289789 32 H 6.427930 4.747629 5.857053 5.708153 6.728681 33 H 4.491845 3.352852 4.631034 2.730671 3.751025 34 H 5.337192 3.905022 4.370468 4.817107 5.832814 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357848 4.017343 0.000000 19 C 3.334345 4.537136 1.408640 0.000000 20 C 4.610095 5.861525 2.448079 1.395292 0.000000 21 C 5.636252 6.632225 2.831887 2.417380 1.396422 22 C 5.659159 6.301926 2.446916 2.782312 2.412501 23 C 4.673999 5.090942 1.406558 2.402732 2.783890 24 H 5.146476 5.201370 2.163231 3.396341 3.871254 25 H 6.660943 7.164749 3.426516 3.869633 3.399902 26 H 6.625205 7.676934 3.918972 3.403780 2.158334 27 H 5.016648 6.464546 3.428224 2.155095 1.087345 28 H 2.691867 4.182625 2.167379 1.088866 2.140585 29 C 5.066449 4.251175 6.658458 7.259914 8.629126 30 H 5.431743 4.286169 7.058838 7.781139 9.166655 31 H 5.250332 4.609833 7.256332 7.687522 9.049259 32 H 5.883403 5.159944 7.074147 7.716321 9.044482 33 H 2.892777 2.146987 4.886826 5.396964 6.790038 34 H 4.993083 4.717895 5.224334 5.873815 7.099902 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418492 1.396885 0.000000 24 H 3.394593 2.142818 1.087558 0.000000 25 H 2.156157 1.087342 2.155787 2.460499 0.000000 26 H 1.087086 2.157630 3.405147 4.290721 2.487267 27 H 2.157260 3.399689 3.871217 4.958598 4.301053 28 H 3.393961 3.870940 3.397955 4.310266 4.958276 29 C 9.402602 8.967441 7.655530 7.548974 9.765661 30 H 9.868497 9.331502 7.972227 7.755036 10.077390 31 H 9.942389 9.634080 8.363673 8.360664 10.493778 32 H 9.754115 9.275625 7.982790 7.825666 10.025804 33 H 7.632407 7.298545 6.020511 6.074193 8.175849 34 H 7.712991 7.247646 6.048450 5.971425 7.982894 26 27 28 29 30 26 H 0.000000 27 H 2.487826 0.000000 28 H 4.289305 2.457808 0.000000 29 C 10.468498 9.206604 6.813085 0.000000 30 H 10.950129 9.804363 7.399696 1.098744 0.000000 31 H 10.993027 9.520866 7.102680 1.098982 1.760637 32 H 10.803596 9.642267 7.331864 1.095610 1.774648 33 H 8.701091 7.353810 4.912817 2.205045 2.571858 34 H 8.724247 7.742778 5.651741 2.680428 3.467267 31 32 33 34 31 H 0.000000 32 H 1.774106 0.000000 33 H 2.578500 3.106134 0.000000 34 H 3.435940 2.362795 3.044949 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658718 0.3029272 0.2989454 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6684632555 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000289 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937199465 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005044732 0.006685670 -0.005749486 2 6 0.004393535 -0.006531850 0.006376306 3 6 0.001534788 -0.001714481 -0.000347355 4 1 -0.000464998 0.001328141 0.000090713 5 6 0.000113954 0.000053095 0.000058668 6 1 -0.000014577 0.000009887 -0.000000633 7 1 0.000017205 -0.000031954 0.000013616 8 1 -0.000001109 -0.000003887 0.000012288 9 14 0.000060685 -0.000051204 0.000026164 10 6 -0.000013961 -0.000020654 -0.000032202 11 1 0.000048167 -0.000052247 0.000066049 12 1 -0.000045284 0.000090791 0.000016688 13 1 -0.000030618 -0.000053087 -0.000087378 14 6 -0.000025119 0.000006510 -0.000004922 15 1 0.000034673 0.000010025 -0.000002753 16 1 -0.000026777 -0.000017692 -0.000026265 17 1 -0.000016443 0.000031508 0.000037961 18 6 -0.000029518 0.000025276 0.000038264 19 6 0.000013816 -0.000055218 -0.000013801 20 6 -0.000005029 0.000003564 0.000004651 21 6 -0.000005131 -0.000000378 0.000001056 22 6 -0.000000083 0.000001902 -0.000001671 23 6 -0.000021506 0.000074585 0.000020182 24 1 0.000001513 -0.000010009 -0.000002592 25 1 -0.000000411 -0.000003096 0.000000279 26 1 -0.000001975 0.000001351 0.000002139 27 1 -0.000002114 0.000003608 0.000002900 28 1 -0.000001389 0.000000657 0.000002442 29 6 -0.000486075 0.000328203 -0.000412494 30 1 -0.000019195 -0.000039786 -0.000055094 31 1 -0.000067563 -0.000004515 0.000000044 32 1 0.000047169 0.000003813 0.000010710 33 1 -0.000234491 0.000342850 -0.000208585 34 1 0.000292595 -0.000411377 0.000164116 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685670 RMS 0.001449606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011229617 RMS 0.000863798 Search for a local minimum. Step number 163 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845489 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05739 0.00028 0.00000 0.00124 0.00124 2.05863 R4 2.86923 0.00065 0.00000 0.00287 0.00287 2.87210 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08524 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92540 0.00005 0.00000 0.00022 0.00022 2.92562 R8 3.63925 0.00002 0.00000 0.00011 0.00011 3.63936 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06781 0.00002 0.00000 0.00008 0.00008 2.06789 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57618 0.00002 0.00000 0.00009 0.00009 3.57627 R13 3.58860 0.00003 0.00000 0.00015 0.00015 3.58875 R14 3.58783 0.00000 0.00000 -0.00001 -0.00001 3.58781 R15 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R16 2.07094 0.00001 0.00000 0.00006 0.00006 2.07100 R17 2.07119 -0.00001 0.00000 -0.00002 -0.00002 2.07117 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06951 0.00000 0.00000 -0.00001 -0.00001 2.06950 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65801 -0.00001 0.00000 -0.00003 -0.00003 2.65798 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63885 0.00000 0.00000 -0.00001 -0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R33 2.07677 -0.00002 0.00000 -0.00008 -0.00008 2.07670 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17065 0.00048 0.00000 0.00213 0.00213 2.17278 A2 2.09320 0.00014 0.00000 0.00064 0.00064 2.09384 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25163 0.00027 0.00000 0.00121 0.00121 2.25284 A5 2.03565 0.00029 0.00000 0.00131 0.00131 2.03696 A6 1.99591 -0.00057 0.00000 -0.00252 -0.00252 1.99339 A7 1.88727 -0.00003 0.00000 -0.00017 -0.00017 1.88710 A8 1.90970 0.00019 0.00000 0.00027 0.00027 1.90997 A9 2.03621 -0.00005 0.00000 0.00031 0.00031 2.03652 A10 1.85268 0.00038 0.00000 0.00002 0.00002 1.85271 A11 1.85165 -0.00033 0.00000 0.00006 0.00006 1.85171 A12 1.91671 -0.00013 0.00000 -0.00051 -0.00051 1.91619 A13 1.93293 -0.00002 0.00000 -0.00008 -0.00008 1.93285 A14 1.95252 0.00005 0.00000 0.00024 0.00024 1.95276 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94420 A16 1.87968 -0.00001 0.00000 -0.00006 -0.00006 1.87962 A17 1.86952 0.00000 0.00000 0.00000 0.00000 1.86952 A18 1.88150 -0.00002 0.00000 -0.00010 -0.00010 1.88139 A19 1.91973 -0.00001 0.00000 -0.00002 -0.00002 1.91971 A20 1.97513 0.00003 0.00000 0.00012 0.00012 1.97525 A21 1.87249 -0.00001 0.00000 -0.00002 -0.00002 1.87247 A22 1.90925 -0.00001 0.00000 -0.00005 -0.00005 1.90921 A23 1.92236 0.00001 0.00000 0.00003 0.00003 1.92239 A24 1.86362 -0.00001 0.00000 -0.00006 -0.00006 1.86356 A25 1.94290 0.00001 0.00000 0.00003 0.00003 1.94292 A26 1.92056 0.00003 0.00000 0.00012 0.00012 1.92068 A27 1.96158 -0.00001 0.00000 -0.00006 -0.00006 1.96152 A28 1.88175 -0.00002 0.00000 -0.00007 -0.00007 1.88168 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87393 -0.00001 0.00000 -0.00003 -0.00003 1.87390 A31 1.91087 0.00001 0.00000 0.00002 0.00002 1.91089 A32 1.95825 -0.00001 0.00000 -0.00005 -0.00005 1.95820 A33 1.96224 0.00003 0.00000 0.00012 0.00012 1.96237 A34 1.87422 0.00000 0.00000 -0.00001 -0.00001 1.87422 A35 1.87508 -0.00002 0.00000 -0.00007 -0.00007 1.87501 A36 1.87926 -0.00001 0.00000 -0.00004 -0.00004 1.87922 A37 2.10206 0.00000 0.00000 0.00002 0.00002 2.10207 A38 2.13585 0.00000 0.00000 -0.00001 -0.00001 2.13584 A39 2.04528 0.00000 0.00000 0.00000 0.00000 2.04527 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08712 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 0.00001 0.00001 2.12192 A53 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09012 A54 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88399 -0.00001 0.00000 -0.00005 -0.00005 1.88394 A60 1.88285 -0.00001 0.00000 -0.00003 -0.00003 1.88283 D1 3.11862 -0.00029 0.00000 -0.00005 -0.00005 3.11857 D2 -0.02158 0.00029 0.00000 0.00004 0.00004 -0.02154 D3 0.00819 -0.00029 0.00000 -0.00006 -0.00006 0.00813 D4 -3.13202 0.00028 0.00000 0.00003 0.00003 -3.13199 D5 2.14552 -0.00004 0.00000 -0.00018 -0.00018 2.14533 D6 -2.06509 -0.00001 0.00000 -0.00006 -0.00006 -2.06514 D7 0.03934 -0.00003 0.00000 -0.00013 -0.00013 0.03921 D8 -1.02604 -0.00003 0.00000 -0.00012 -0.00012 -1.02616 D9 1.04654 0.00000 0.00000 0.00000 0.00000 1.04654 D10 -3.13221 -0.00002 0.00000 -0.00007 -0.00007 -3.13228 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87628 0.00054 0.00000 -0.00008 -0.00008 2.87621 D13 0.68759 0.00059 0.00000 0.00015 0.00015 0.68774 D14 1.74397 0.00052 0.00000 -0.00009 -0.00009 1.74388 D15 -0.26667 -0.00002 0.00000 -0.00016 -0.00016 -0.26684 D16 -2.45537 0.00003 0.00000 0.00006 0.00006 -2.45531 D17 0.96474 0.00008 0.00000 -0.00015 -0.00015 0.96459 D18 3.06186 0.00009 0.00000 -0.00012 -0.00012 3.06175 D19 -1.11406 0.00009 0.00000 -0.00009 -0.00009 -1.11415 D20 -1.06794 -0.00018 0.00000 -0.00010 -0.00010 -1.06804 D21 1.02919 -0.00018 0.00000 -0.00006 -0.00006 1.02912 D22 3.13644 -0.00017 0.00000 -0.00004 -0.00004 3.13641 D23 -3.06240 0.00007 0.00000 0.00007 0.00007 -3.06233 D24 -0.96528 0.00007 0.00000 0.00010 0.00010 -0.96517 D25 1.14198 0.00008 0.00000 0.00013 0.00013 1.14211 D26 1.04010 0.00011 0.00000 -0.00010 -0.00010 1.04000 D27 -1.10112 0.00011 0.00000 -0.00011 -0.00011 -1.10123 D28 3.13104 0.00012 0.00000 -0.00009 -0.00009 3.13095 D29 -3.14019 -0.00021 0.00000 -0.00008 -0.00008 -3.14027 D30 1.00177 -0.00021 0.00000 -0.00009 -0.00009 1.00168 D31 -1.04926 -0.00021 0.00000 -0.00007 -0.00007 -1.04933 D32 -1.14507 0.00000 0.00000 -0.00027 -0.00027 -1.14534 D33 2.99689 0.00000 0.00000 -0.00028 -0.00028 2.99662 D34 0.94587 0.00000 0.00000 -0.00026 -0.00026 0.94561 D35 -3.09412 -0.00008 0.00000 -0.00034 -0.00034 -3.09446 D36 -1.00897 -0.00007 0.00000 -0.00033 -0.00033 -1.00931 D37 1.07843 -0.00007 0.00000 -0.00033 -0.00033 1.07810 D38 -0.91454 -0.00005 0.00000 -0.00023 -0.00023 -0.91477 D39 1.17061 -0.00005 0.00000 -0.00023 -0.00023 1.17038 D40 -3.02517 -0.00005 0.00000 -0.00022 -0.00022 -3.02539 D41 1.12870 -0.00007 0.00000 -0.00031 -0.00031 1.12839 D42 -3.06933 -0.00007 0.00000 -0.00031 -0.00031 -3.06964 D43 -0.98193 -0.00007 0.00000 -0.00030 -0.00030 -0.98223 D44 -2.90917 0.00003 0.00000 0.00014 0.00014 -2.90903 D45 -0.83006 0.00003 0.00000 0.00012 0.00012 -0.82994 D46 1.29130 0.00003 0.00000 0.00013 0.00013 1.29143 D47 1.22699 0.00003 0.00000 0.00012 0.00012 1.22711 D48 -2.97709 0.00002 0.00000 0.00010 0.00010 -2.97699 D49 -0.85573 0.00002 0.00000 0.00011 0.00011 -0.85562 D50 -0.85296 0.00003 0.00000 0.00014 0.00014 -0.85281 D51 1.22615 0.00003 0.00000 0.00012 0.00012 1.22627 D52 -2.93567 0.00003 0.00000 0.00013 0.00013 -2.93554 D53 1.23073 -0.00004 0.00000 -0.00017 -0.00017 1.23055 D54 -1.90994 -0.00004 0.00000 -0.00020 -0.00020 -1.91014 D55 -2.96321 -0.00004 0.00000 -0.00020 -0.00020 -2.96340 D56 0.17931 -0.00005 0.00000 -0.00022 -0.00022 0.17909 D57 -0.89179 -0.00006 0.00000 -0.00027 -0.00027 -0.89206 D58 2.25073 -0.00007 0.00000 -0.00030 -0.00030 2.25044 D59 -3.13778 0.00000 0.00000 -0.00002 -0.00002 -3.13780 D60 0.00672 0.00000 0.00000 -0.00002 -0.00002 0.00669 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13994 0.00000 0.00000 0.00002 0.00002 3.13996 D64 -0.00521 0.00001 0.00000 0.00003 0.00003 -0.00517 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13729 0.00000 0.00000 0.00001 0.00001 3.13729 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D74 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13890 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13972 0.00000 0.00000 -0.00001 -0.00001 -3.13973 D81 3.13917 0.00000 0.00000 0.00000 0.00000 3.13918 D82 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00109 Item Value Threshold Converged? Maximum Force 0.011230 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.651547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369108 0.688624 0.314076 2 6 0 0.447652 -0.184544 0.951686 3 6 0 1.526536 0.092846 1.985618 4 1 0 2.431214 0.434785 1.454405 5 6 0 1.915394 -1.228952 2.691644 6 1 0 2.218734 -1.987189 1.957784 7 1 0 2.747094 -1.089542 3.388986 8 1 0 1.071107 -1.644920 3.255552 9 14 0 1.136802 1.444486 3.300966 10 6 0 -0.406543 0.963678 4.285038 11 1 0 -0.676226 1.741715 5.008831 12 1 0 -1.256831 0.827108 3.607242 13 1 0 -0.274333 0.026102 4.837054 14 6 0 0.892318 3.170959 2.548608 15 1 0 0.912208 3.923658 3.345976 16 1 0 1.684592 3.428065 1.835544 17 1 0 -0.066875 3.268535 2.029238 18 6 0 2.639581 1.557801 4.455720 19 6 0 3.853110 2.105776 3.996043 20 6 0 4.974191 2.197095 4.821676 21 6 0 4.908583 1.741784 6.140146 22 6 0 3.718061 1.197144 6.622317 23 6 0 2.601552 1.107442 5.787672 24 1 0 1.684461 0.680669 6.187160 25 1 0 3.657427 0.842493 7.648406 26 1 0 5.779429 1.812761 6.786941 27 1 0 5.897465 2.624815 4.438349 28 1 0 3.929514 2.472931 2.973799 29 6 0 -1.390089 0.300277 -0.720278 30 1 0 -2.398055 0.630578 -0.433735 31 1 0 -1.174316 0.766131 -1.691923 32 1 0 -1.419512 -0.785081 -0.866784 33 1 0 -0.290901 1.755732 0.518807 34 1 0 0.329639 -1.243131 0.698848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596626 1.519852 0.000000 4 H 3.034236 2.137946 1.103428 0.000000 5 C 3.814299 2.504498 1.548172 2.136552 0.000000 6 H 4.069235 2.720017 2.192364 2.482841 1.097948 7 H 4.725215 3.470863 2.203916 2.483135 1.094278 8 H 4.021433 2.798069 2.199995 3.069071 1.097197 9 Si 3.429373 2.940712 1.925867 2.470787 2.850395 10 C 3.980652 3.627575 3.127695 4.042905 3.569022 11 H 4.821208 4.629687 4.087878 4.898795 4.572823 12 H 3.413528 3.313711 3.303927 4.288391 3.889564 13 H 4.572225 3.957489 3.373169 4.350784 3.312529 14 C 3.570198 3.742631 3.192799 3.324474 4.519553 15 H 4.615152 4.777631 4.111337 4.249430 5.289983 16 H 3.746609 3.919460 3.342332 3.108446 4.740673 17 H 3.112726 3.653712 3.553288 3.821128 4.959391 18 C 5.192387 4.485373 3.079994 3.211304 3.376744 19 C 5.778609 5.109875 3.675138 3.357666 4.071438 20 C 7.151558 6.413936 4.935323 4.572852 5.062713 21 C 7.931346 7.108499 5.605117 5.459100 5.447624 22 C 7.533754 6.690344 5.246069 5.380008 4.958401 23 C 6.241833 5.449338 4.079300 4.388472 3.938901 24 H 6.221761 5.448713 4.245401 4.797611 3.989813 25 H 8.368336 7.496901 6.096707 6.327359 5.647570 26 H 8.998121 8.152747 6.640626 6.445565 6.399550 27 H 7.747799 7.053352 5.615316 5.071001 5.810283 28 H 5.360599 4.824363 3.523579 2.950847 4.223769 29 C 1.504363 2.531365 3.983918 4.398829 4.990589 30 H 2.163150 3.268312 4.641642 5.188955 5.641959 31 H 2.162961 3.243953 4.612181 4.796771 5.722091 32 H 2.160922 2.674654 4.193584 4.658764 4.897043 33 H 1.089381 2.120735 2.867020 3.167043 4.300849 34 H 2.089970 1.094742 2.207527 2.793365 2.546774 6 7 8 9 10 6 H 0.000000 7 H 1.770106 0.000000 8 H 1.765898 1.770645 0.000000 9 Si 3.840718 3.003679 3.090438 0.000000 10 C 4.584300 3.868339 3.169870 1.892482 0.000000 11 H 5.620890 4.728534 4.194813 2.508429 1.096333 12 H 4.766606 4.444389 3.413781 2.490871 1.095923 13 H 4.308007 3.531372 2.665272 2.522435 1.096015 14 C 5.358632 4.722107 4.870772 1.899085 3.094239 15 H 6.210652 5.338617 5.571578 2.489731 3.373784 16 H 5.442906 4.893962 5.303580 2.526286 4.055375 17 H 5.731644 5.362850 5.190461 2.528494 3.242896 18 C 4.357035 2.856205 3.762704 1.898589 3.108213 19 C 4.855723 3.435381 4.728170 2.880758 4.419564 20 C 5.770845 4.220727 5.696305 4.195776 5.546313 21 C 6.215519 4.500813 5.875106 4.730292 5.683083 22 C 5.843444 4.077517 5.139923 4.213722 4.746550 23 C 4.938759 3.256013 4.040965 2.905650 3.365593 24 H 5.028970 3.477443 3.791951 3.035368 2.840855 25 H 6.516143 4.764884 5.672164 5.061243 5.276625 26 H 7.102038 5.400418 6.826022 5.817357 6.726568 27 H 6.399754 4.982213 6.551593 5.034951 6.520996 28 H 4.883823 3.776468 5.020614 2.993990 4.774786 29 C 5.042631 5.994492 5.064435 4.885161 5.143993 30 H 5.821238 6.636609 5.551920 5.206309 5.132631 31 H 5.693322 6.681064 5.944123 5.543498 6.029309 32 H 4.760260 5.963629 4.892459 5.373625 5.534034 33 H 4.730580 5.055980 4.572666 3.142550 3.850354 34 H 2.388979 3.620017 2.692200 3.826985 4.274661 11 12 13 14 15 11 H 0.000000 12 H 1.771457 0.000000 13 H 1.770410 1.766167 0.000000 14 C 3.248964 3.351594 4.060564 0.000000 15 H 3.170029 3.789671 4.338448 1.096699 0.000000 16 H 4.299650 4.307651 4.941639 1.096477 1.767370 17 H 3.403008 3.141124 4.294210 1.095133 1.766802 18 C 3.366650 4.054115 3.313973 3.048324 3.132511 19 C 4.655444 5.281823 4.697673 3.463520 3.517981 20 C 5.671825 6.494408 5.679829 4.772518 4.653860 21 C 5.698242 6.727894 5.612863 5.574233 5.342188 22 C 4.712712 5.828993 4.527441 5.336279 5.103048 23 C 3.428225 4.440719 3.216161 4.203703 4.092290 24 H 2.843785 3.915177 2.467411 4.479743 4.380146 25 H 5.153299 6.362481 4.901931 6.251041 5.961602 26 H 6.696432 7.784019 6.606229 6.609995 6.323446 27 H 6.657231 7.423371 6.708455 5.377814 5.266219 28 H 5.088111 5.477970 5.208745 3.145248 3.368570 29 C 5.950634 4.361507 5.674859 4.912821 5.913027 30 H 5.815570 4.203631 5.714613 5.116098 6.007365 31 H 6.789696 5.300158 6.632130 5.294929 6.301110 32 H 6.438946 4.758416 5.873943 5.714867 6.734722 33 H 4.506550 3.366571 4.651790 2.742803 3.760354 34 H 5.338260 3.906601 4.370410 4.818963 5.834585 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357858 4.017378 0.000000 19 C 3.334467 4.537247 1.408627 0.000000 20 C 4.610177 5.861572 2.448065 1.395289 0.000000 21 C 5.636245 6.632172 2.831874 2.417373 1.396415 22 C 5.659081 6.301807 2.446904 2.782295 2.412482 23 C 4.673909 5.090840 1.406545 2.402707 2.783865 24 H 5.146333 5.201205 2.163216 3.396316 3.871230 25 H 6.660827 7.164576 3.426503 3.869617 3.399885 26 H 6.625197 7.676867 3.918960 3.403774 2.158330 27 H 5.016782 6.464637 3.428210 2.155092 1.087345 28 H 2.692133 4.182858 2.167366 1.088863 2.140581 29 C 5.076312 4.256911 6.679114 7.279742 8.649580 30 H 5.444590 4.296447 7.081263 7.802320 9.188217 31 H 5.263294 4.619036 7.277778 7.708606 9.070764 32 H 5.889705 5.162206 7.091853 7.733348 9.062636 33 H 2.903974 2.149456 4.911842 5.420935 6.814006 34 H 4.994802 4.720412 5.224475 5.873799 7.099629 21 22 23 24 25 21 C 0.000000 22 C 1.395157 0.000000 23 C 2.418474 1.396879 0.000000 24 H 3.394575 2.142812 1.087558 0.000000 25 H 2.156146 1.087342 2.155782 2.460492 0.000000 26 H 1.087086 2.157620 3.405131 4.290704 2.487255 27 H 2.157254 3.399670 3.871193 4.958573 4.301036 28 H 3.393951 3.870921 3.397930 4.310239 4.958257 29 C 9.424258 8.989510 7.677118 7.570354 9.788069 30 H 9.891292 9.354985 7.995585 7.778541 10.101226 31 H 9.964680 9.656486 8.385584 8.382115 10.516335 32 H 9.773786 9.295725 8.002024 7.844819 10.046529 33 H 7.657303 7.323704 6.045454 6.098200 8.200883 34 H 7.712598 7.247333 6.048381 5.971441 7.982503 26 27 28 29 30 26 H 0.000000 27 H 2.487820 0.000000 28 H 4.289297 2.457806 0.000000 29 C 10.490374 9.226232 6.831164 0.000000 30 H 10.973011 9.824960 7.419143 1.098727 0.000000 31 H 11.015496 9.541751 7.122584 1.098941 1.760383 32 H 10.823726 9.659708 7.346890 1.095596 1.774590 33 H 8.725920 7.376584 4.934903 2.204971 2.571654 34 H 8.723736 7.742452 5.651868 2.711733 3.497692 31 32 33 34 31 H 0.000000 32 H 1.774045 0.000000 33 H 2.578189 3.106341 0.000000 34 H 3.466237 2.391765 3.067681 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2651525 0.3019687 0.2979937 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5792712794 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936974023 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011322490 -0.011107948 0.007114340 2 6 -0.011986925 0.011391563 -0.006474224 3 6 0.000481308 -0.001287316 -0.001230185 4 1 -0.000452257 0.001392434 0.000065402 5 6 -0.000113446 -0.000064792 -0.000108536 6 1 0.000005289 -0.000021166 -0.000011024 7 1 -0.000003408 0.000053116 -0.000051979 8 1 0.000021458 0.000020584 -0.000004250 9 14 -0.000156797 0.000091816 -0.000030914 10 6 -0.000024712 -0.000034193 -0.000050733 11 1 0.000068283 -0.000046025 0.000075941 12 1 0.000015416 0.000087756 -0.000001948 13 1 -0.000033306 -0.000060951 -0.000068296 14 6 -0.000001985 -0.000039121 -0.000039255 15 1 0.000039290 -0.000008617 -0.000000083 16 1 -0.000020381 -0.000011735 -0.000028244 17 1 -0.000023757 -0.000024680 0.000027368 18 6 -0.000024510 0.000009748 0.000024568 19 6 0.000023478 -0.000055957 -0.000022206 20 6 0.000000579 0.000008108 -0.000000119 21 6 0.000003788 0.000002298 0.000002751 22 6 -0.000004021 0.000000020 0.000006813 23 6 -0.000031307 0.000064347 0.000032767 24 1 0.000001525 -0.000009500 -0.000003597 25 1 -0.000001032 -0.000002843 0.000000040 26 1 -0.000001868 0.000001423 0.000001602 27 1 -0.000002638 0.000003952 0.000002739 28 1 -0.000001454 0.000002925 -0.000000064 29 6 0.000830752 -0.000564862 0.000720501 30 1 0.000026896 0.000014118 0.000119748 31 1 0.000086978 0.000060844 0.000013282 32 1 -0.000032248 0.000000264 -0.000067509 33 1 0.000459836 -0.000579830 0.000305503 34 1 -0.000471315 0.000714220 -0.000320199 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986925 RMS 0.002477901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019361170 RMS 0.001477769 Search for a local minimum. Step number 164 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847135 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05863 -0.00048 0.00000 -0.00124 -0.00124 2.05740 R4 2.87210 -0.00111 0.00000 -0.00287 -0.00287 2.86923 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92562 -0.00009 0.00000 -0.00022 -0.00022 2.92540 R8 3.63936 -0.00004 0.00000 -0.00010 -0.00010 3.63926 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06789 -0.00003 0.00000 -0.00008 -0.00008 2.06781 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57627 -0.00003 0.00000 -0.00009 -0.00009 3.57618 R13 3.58875 -0.00006 0.00000 -0.00015 -0.00015 3.58860 R14 3.58781 0.00000 0.00000 0.00001 0.00001 3.58782 R15 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R16 2.07100 -0.00002 0.00000 -0.00006 -0.00006 2.07094 R17 2.07117 0.00001 0.00000 0.00003 0.00003 2.07120 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R20 2.06950 0.00000 0.00000 0.00001 0.00001 2.06951 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65798 0.00001 0.00000 0.00002 0.00002 2.65801 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63884 0.00001 0.00000 0.00001 0.00001 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 0.00001 0.00000 0.00003 0.00003 2.07633 R33 2.07670 0.00003 0.00000 0.00008 0.00008 2.07677 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17278 -0.00082 0.00000 -0.00213 -0.00213 2.17065 A2 2.09384 -0.00025 0.00000 -0.00064 -0.00064 2.09320 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25284 -0.00047 0.00000 -0.00122 -0.00122 2.25162 A5 2.03696 -0.00051 0.00000 -0.00131 -0.00131 2.03565 A6 1.99339 0.00098 0.00000 0.00253 0.00253 1.99591 A7 1.88710 0.00007 0.00000 0.00016 0.00016 1.88726 A8 1.90997 0.00003 0.00000 -0.00026 -0.00026 1.90971 A9 2.03652 -0.00025 0.00000 -0.00033 -0.00033 2.03618 A10 1.85271 0.00037 0.00000 -0.00001 -0.00001 1.85270 A11 1.85171 -0.00038 0.00000 -0.00007 -0.00007 1.85164 A12 1.91619 0.00020 0.00000 0.00054 0.00054 1.91673 A13 1.93285 0.00003 0.00000 0.00008 0.00008 1.93293 A14 1.95276 -0.00009 0.00000 -0.00024 -0.00024 1.95252 A15 1.94420 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87962 0.00002 0.00000 0.00006 0.00006 1.87968 A17 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86951 A18 1.88139 0.00004 0.00000 0.00010 0.00010 1.88149 A19 1.91971 0.00002 0.00000 0.00004 0.00004 1.91974 A20 1.97525 -0.00006 0.00000 -0.00016 -0.00016 1.97509 A21 1.87247 0.00001 0.00000 0.00003 0.00003 1.87250 A22 1.90921 0.00003 0.00000 0.00007 0.00007 1.90928 A23 1.92239 -0.00002 0.00000 -0.00005 -0.00005 1.92234 A24 1.86356 0.00002 0.00000 0.00006 0.00006 1.86362 A25 1.94292 -0.00001 0.00000 -0.00002 -0.00002 1.94291 A26 1.92068 -0.00004 0.00000 -0.00011 -0.00011 1.92057 A27 1.96152 0.00001 0.00000 0.00003 0.00003 1.96156 A28 1.88168 0.00003 0.00000 0.00007 0.00007 1.88175 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87390 0.00001 0.00000 0.00003 0.00003 1.87393 A31 1.91089 0.00000 0.00000 -0.00001 -0.00001 1.91088 A32 1.95820 0.00001 0.00000 0.00003 0.00003 1.95823 A33 1.96237 -0.00005 0.00000 -0.00012 -0.00012 1.96225 A34 1.87422 0.00000 0.00000 0.00000 0.00000 1.87422 A35 1.87501 0.00003 0.00000 0.00007 0.00007 1.87508 A36 1.87922 0.00001 0.00000 0.00004 0.00004 1.87926 A37 2.10207 0.00000 0.00000 -0.00001 -0.00001 2.10206 A38 2.13584 0.00000 0.00000 0.00000 0.00000 2.13584 A39 2.04527 0.00000 0.00000 0.00001 0.00001 2.04528 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08712 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 -0.00001 -0.00001 2.12191 A53 2.09012 0.00000 0.00000 0.00000 0.00000 2.09012 A54 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88394 0.00002 0.00000 0.00005 0.00005 1.88399 A60 1.88283 0.00001 0.00000 0.00003 0.00003 1.88285 D1 3.11857 -0.00026 0.00000 0.00005 0.00005 3.11862 D2 -0.02154 0.00027 0.00000 -0.00001 -0.00001 -0.02156 D3 0.00813 -0.00026 0.00000 0.00004 0.00004 0.00816 D4 -3.13199 0.00027 0.00000 -0.00003 -0.00003 -3.13201 D5 2.14533 0.00001 0.00000 0.00002 0.00002 2.14536 D6 -2.06514 -0.00004 0.00000 -0.00010 -0.00010 -2.06525 D7 0.03921 -0.00001 0.00000 -0.00003 -0.00003 0.03919 D8 -1.02616 -0.00001 0.00000 -0.00001 -0.00001 -1.02618 D9 1.04654 -0.00005 0.00000 -0.00014 -0.00014 1.04641 D10 -3.13228 -0.00002 0.00000 -0.00006 -0.00006 -3.13235 D11 -1.39626 0.00109 0.00000 0.00000 0.00000 -1.39626 D12 2.87621 0.00059 0.00000 0.00006 0.00006 2.87627 D13 0.68774 0.00048 0.00000 -0.00019 -0.00019 0.68755 D14 1.74388 0.00056 0.00000 0.00006 0.00006 1.74394 D15 -0.26684 0.00006 0.00000 0.00012 0.00012 -0.26672 D16 -2.45531 -0.00004 0.00000 -0.00013 -0.00013 -2.45544 D17 0.96459 0.00015 0.00000 0.00010 0.00010 0.96469 D18 3.06175 0.00014 0.00000 0.00007 0.00007 3.06182 D19 -1.11415 0.00013 0.00000 0.00004 0.00004 -1.11411 D20 -1.06804 -0.00015 0.00000 0.00005 0.00005 -1.06799 D21 1.02912 -0.00016 0.00000 0.00001 0.00001 1.02914 D22 3.13641 -0.00017 0.00000 -0.00001 -0.00001 3.13639 D23 -3.06233 0.00000 0.00000 -0.00013 -0.00013 -3.06246 D24 -0.96517 -0.00001 0.00000 -0.00016 -0.00016 -0.96533 D25 1.14211 -0.00002 0.00000 -0.00019 -0.00019 1.14192 D26 1.04000 0.00011 0.00000 -0.00007 -0.00007 1.03993 D27 -1.10123 0.00011 0.00000 -0.00008 -0.00008 -1.10131 D28 3.13095 0.00010 0.00000 -0.00009 -0.00009 3.13086 D29 -3.14027 -0.00024 0.00000 -0.00013 -0.00013 -3.14040 D30 1.00168 -0.00025 0.00000 -0.00014 -0.00014 1.00154 D31 -1.04933 -0.00025 0.00000 -0.00014 -0.00014 -1.04947 D32 -1.14534 0.00009 0.00000 0.00008 0.00008 -1.14525 D33 2.99662 0.00009 0.00000 0.00007 0.00007 2.99669 D34 0.94561 0.00008 0.00000 0.00007 0.00007 0.94567 D35 -3.09446 -0.00004 0.00000 -0.00011 -0.00011 -3.09457 D36 -1.00931 -0.00004 0.00000 -0.00010 -0.00010 -1.00941 D37 1.07810 -0.00004 0.00000 -0.00011 -0.00011 1.07799 D38 -0.91477 -0.00009 0.00000 -0.00023 -0.00023 -0.91500 D39 1.17038 -0.00009 0.00000 -0.00023 -0.00023 1.17016 D40 -3.02539 -0.00009 0.00000 -0.00024 -0.00024 -3.02563 D41 1.12839 -0.00006 0.00000 -0.00014 -0.00014 1.12825 D42 -3.06964 -0.00005 0.00000 -0.00013 -0.00013 -3.06978 D43 -0.98223 -0.00006 0.00000 -0.00014 -0.00014 -0.98238 D44 -2.90903 0.00002 0.00000 0.00006 0.00006 -2.90897 D45 -0.82994 0.00003 0.00000 0.00007 0.00007 -0.82987 D46 1.29143 0.00002 0.00000 0.00005 0.00005 1.29148 D47 1.22711 0.00002 0.00000 0.00006 0.00006 1.22717 D48 -2.97699 0.00003 0.00000 0.00008 0.00008 -2.97691 D49 -0.85562 0.00002 0.00000 0.00006 0.00006 -0.85556 D50 -0.85281 0.00002 0.00000 0.00004 0.00004 -0.85277 D51 1.22627 0.00002 0.00000 0.00006 0.00006 1.22633 D52 -2.93554 0.00001 0.00000 0.00004 0.00004 -2.93550 D53 1.23055 -0.00007 0.00000 -0.00019 -0.00019 1.23036 D54 -1.91014 -0.00008 0.00000 -0.00020 -0.00020 -1.91034 D55 -2.96340 -0.00006 0.00000 -0.00015 -0.00015 -2.96355 D56 0.17909 -0.00006 0.00000 -0.00016 -0.00016 0.17893 D57 -0.89206 -0.00002 0.00000 -0.00005 -0.00005 -0.89211 D58 2.25044 -0.00002 0.00000 -0.00006 -0.00006 2.25037 D59 -3.13780 -0.00001 0.00000 -0.00001 -0.00001 -3.13782 D60 0.00669 0.00000 0.00000 -0.00001 -0.00001 0.00668 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13996 0.00001 0.00000 0.00002 0.00002 3.13997 D64 -0.00517 0.00001 0.00000 0.00002 0.00002 -0.00516 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13729 0.00000 0.00000 0.00001 0.00001 3.13730 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D81 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D82 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 Item Value Threshold Converged? Maximum Force 0.019361 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028886 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.223921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356344 0.680713 0.326708 2 6 0 0.443661 -0.178051 0.949265 3 6 0 1.522376 0.096877 1.981798 4 1 0 2.427016 0.439020 1.450574 5 6 0 1.910642 -1.226299 2.685307 6 1 0 2.213007 -1.983599 1.950034 7 1 0 2.742856 -1.088436 3.382278 8 1 0 1.066431 -1.642565 3.249049 9 14 0 1.134012 1.447157 3.298865 10 6 0 -0.409204 0.966219 4.282983 11 1 0 -0.678007 1.743553 5.007867 12 1 0 -1.259789 0.831123 3.605314 13 1 0 -0.277452 0.027848 4.833784 14 6 0 0.890390 3.174494 2.548407 15 1 0 0.911107 3.926348 3.346538 16 1 0 1.682531 3.431820 1.835265 17 1 0 -0.068979 3.273118 2.029548 18 6 0 2.637276 1.558185 4.453215 19 6 0 3.851052 2.105753 3.993667 20 6 0 4.972488 2.195422 4.819003 21 6 0 4.907007 1.738816 6.137039 22 6 0 3.716251 1.194542 6.619079 23 6 0 2.599379 1.106492 5.784734 24 1 0 1.682118 0.679973 6.184102 25 1 0 3.655720 0.838891 7.644828 26 1 0 5.778130 1.808507 6.783601 27 1 0 5.895938 2.622863 4.435790 28 1 0 3.927365 2.473893 2.971768 29 6 0 -1.377016 0.293569 -0.706353 30 1 0 -2.384630 0.623899 -0.418540 31 1 0 -1.161555 0.760444 -1.677622 32 1 0 -1.406876 -0.791634 -0.854017 33 1 0 -0.275834 1.746469 0.534092 34 1 0 0.322808 -1.234799 0.693438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570949 1.518333 0.000000 4 H 3.011409 2.136769 1.103465 0.000000 5 C 3.786675 2.502937 1.548053 2.136467 0.000000 6 H 4.041697 2.718847 2.192341 2.482810 1.097978 7 H 4.698025 3.469099 2.203606 2.482812 1.094238 8 H 3.995246 2.796722 2.199879 3.068990 1.097167 9 Si 3.412084 2.939133 1.925811 2.470704 2.850785 10 C 3.966916 3.626349 3.127653 4.042849 3.569509 11 H 4.811065 4.628493 4.087826 4.898704 4.573337 12 H 3.404129 3.312819 3.303841 4.288260 3.889862 13 H 4.554798 3.956246 3.373124 4.350783 3.313094 14 C 3.565002 3.741173 3.192519 3.324045 4.519583 15 H 4.610852 4.776140 4.111085 4.249014 5.290186 16 H 3.741838 3.918030 3.342001 3.107909 4.740535 17 H 3.114934 3.652448 3.552915 3.820643 4.959201 18 C 5.172986 4.483763 3.079988 3.211322 3.377402 19 C 5.760166 5.108273 3.675041 3.357558 4.071801 20 C 7.132427 6.412372 4.935271 4.572821 5.063175 21 C 7.910904 7.106957 5.605151 5.459192 5.448355 22 C 7.512922 6.688845 5.246173 5.380185 4.959361 23 C 6.221546 5.447836 4.079409 4.388640 3.939888 24 H 6.201966 5.447338 4.245571 4.797834 3.990947 25 H 8.347249 7.495469 6.096856 6.327590 5.648643 26 H 8.977481 8.151224 6.640665 6.445668 6.400276 27 H 7.729653 7.051829 5.615223 5.070908 5.810579 28 H 5.344343 4.822812 3.523382 2.950557 4.223820 29 C 1.502953 2.505666 3.958702 4.375403 4.962061 30 H 2.161611 3.242413 4.615633 5.165240 5.613060 31 H 2.161495 3.218389 4.586411 4.771453 5.693916 32 H 2.159985 2.655711 4.172747 4.639438 4.870490 33 H 1.088727 2.096144 2.837352 3.139229 4.271504 34 H 2.065170 1.093970 2.207305 2.793316 2.547318 6 7 8 9 10 6 H 0.000000 7 H 1.770136 0.000000 8 H 1.765894 1.770652 0.000000 9 Si 3.841050 3.004092 3.090863 0.000000 10 C 4.584766 3.868897 3.170532 1.892434 0.000000 11 H 5.621385 4.729165 4.195510 2.508376 1.096339 12 H 4.766857 4.444729 3.414287 2.490721 1.095892 13 H 4.308633 3.532028 2.666024 2.522428 1.096029 14 C 5.358478 4.722239 4.870929 1.899008 3.094217 15 H 6.210688 5.338974 5.571932 2.489648 3.373798 16 H 5.442550 4.893899 5.303560 2.526239 4.055351 17 H 5.731218 5.362783 5.190403 2.528337 3.242762 18 C 4.357769 2.857036 3.763292 1.898593 3.108126 19 C 4.856174 3.435802 4.728473 2.880765 4.419505 20 C 5.771476 4.221275 5.696682 4.195786 5.546248 21 C 6.216512 4.501734 5.875734 4.730305 5.683004 22 C 5.844682 4.078771 5.140800 4.213739 4.746457 23 C 4.939926 3.257313 4.041898 2.905666 3.365487 24 H 5.030287 3.478886 3.793123 3.035388 2.840742 25 H 6.517557 4.766261 5.673175 5.061264 5.276535 26 H 7.103066 5.401311 6.826643 5.817370 6.726488 27 H 6.400192 4.982525 6.551822 5.034960 6.520938 28 H 4.883872 3.776476 5.020663 2.993995 4.774746 29 C 5.012999 5.966589 5.036294 4.865984 5.126655 30 H 5.792016 6.608284 5.522489 5.184370 5.111145 31 H 5.663685 6.653222 5.916964 5.523280 6.011421 32 H 4.731495 5.937556 4.865850 5.358613 5.520342 33 H 4.702407 5.026066 4.545132 3.117888 3.831548 34 H 2.390102 3.620485 2.692656 3.826120 4.273776 11 12 13 14 15 11 H 0.000000 12 H 1.771483 0.000000 13 H 1.770422 1.766175 0.000000 14 C 3.249062 3.351374 4.060564 0.000000 15 H 3.170157 3.789482 4.338534 1.096689 0.000000 16 H 4.299743 4.307429 4.941626 1.096483 1.767370 17 H 3.403067 3.140766 4.294063 1.095139 1.766845 18 C 3.366468 4.053970 3.313971 3.048337 3.132506 19 C 4.655337 5.281685 4.697662 3.463597 3.518042 20 C 5.671680 6.494276 5.679829 4.772600 4.653931 21 C 5.698020 6.727771 5.612887 5.574286 5.342228 22 C 4.712422 5.828879 4.527484 5.336298 5.103050 23 C 3.427919 4.440593 3.216198 4.203699 4.092267 24 H 2.843399 3.915074 2.467496 4.479703 4.380089 25 H 5.152977 6.362386 4.901999 6.251048 5.961593 26 H 6.696205 7.783899 6.606255 6.610052 6.323493 27 H 6.657117 7.423237 6.708446 5.377920 5.266315 28 H 5.088079 5.477832 5.208716 3.145361 3.368663 29 C 5.936613 4.346629 5.654447 4.902481 5.904110 30 H 5.797592 4.183253 5.690552 5.102359 5.995321 31 H 6.774664 5.284322 6.611864 5.281802 6.289758 32 H 6.428072 4.747695 5.856469 5.708248 6.728824 33 H 4.491816 3.352377 4.630444 2.730714 3.751074 34 H 5.337275 3.905338 4.370017 4.817149 5.832879 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.357933 4.017334 0.000000 19 C 3.334612 4.537306 1.408640 0.000000 20 C 4.610335 5.861644 2.448078 1.395292 0.000000 21 C 5.636379 6.632194 2.831884 2.417380 1.396422 22 C 5.659179 6.301765 2.446914 2.782313 2.412502 23 C 4.673977 5.090758 1.406557 2.402733 2.783891 24 H 5.146362 5.201063 2.163227 3.396341 3.871255 25 H 6.660914 7.164510 3.426515 3.869634 3.399903 26 H 6.625338 7.676900 3.918970 3.403780 2.158335 27 H 5.016965 6.464755 3.428224 2.155095 1.087345 28 H 2.692312 4.182978 2.167381 1.088866 2.140586 29 C 5.066485 4.251333 6.658449 7.259951 8.629184 30 H 5.431929 4.286460 7.058784 7.781207 9.166718 31 H 5.250281 4.609812 7.256354 7.687626 9.049408 32 H 5.883387 5.160148 7.074146 7.716262 9.044443 33 H 2.892862 2.147053 4.886838 5.397123 6.790207 34 H 4.992990 4.718051 5.224313 5.873611 7.099734 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418491 1.396886 0.000000 24 H 3.394595 2.142822 1.087558 0.000000 25 H 2.156157 1.087342 2.155787 2.460505 0.000000 26 H 1.087086 2.157630 3.405146 4.290724 2.487266 27 H 2.157260 3.399690 3.871219 4.958599 4.301054 28 H 3.393962 3.870942 3.397957 4.310264 4.958278 29 C 9.402643 8.967446 7.655505 7.548905 9.765656 30 H 9.868466 9.331370 7.972066 7.754769 10.077199 31 H 9.942514 9.634141 8.363678 8.360601 10.493825 32 H 9.754136 9.275694 7.982855 7.825767 10.025910 33 H 7.632491 7.298523 6.020436 6.074010 8.175780 34 H 7.712980 7.247784 6.048612 5.971721 7.983127 26 27 28 29 30 26 H 0.000000 27 H 2.487825 0.000000 28 H 4.289306 2.457810 0.000000 29 C 10.468551 9.206688 6.813138 0.000000 30 H 10.950104 9.804498 7.399861 1.098744 0.000000 31 H 10.993178 9.521061 7.102805 1.098981 1.760638 32 H 10.803623 9.642196 7.331741 1.095610 1.774647 33 H 8.701189 7.354052 4.913074 2.205045 2.571904 34 H 8.724238 7.742515 5.651373 2.680435 3.467200 31 32 33 34 31 H 0.000000 32 H 1.774106 0.000000 33 H 2.578454 3.106134 0.000000 34 H 3.436023 2.362800 3.044951 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2659256 0.3029265 0.2989453 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6699334907 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000800 -0.000288 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937199956 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005047245 0.006685024 -0.005747130 2 6 0.004397333 -0.006531279 0.006372741 3 6 0.001533134 -0.001712685 -0.000347240 4 1 -0.000464525 0.001326643 0.000091036 5 6 0.000113693 0.000052995 0.000058594 6 1 -0.000014423 0.000009946 -0.000000649 7 1 0.000017170 -0.000031920 0.000013671 8 1 -0.000001105 -0.000003955 0.000012163 9 14 0.000060927 -0.000051390 0.000026124 10 6 -0.000013708 -0.000020494 -0.000031724 11 1 0.000047672 -0.000051956 0.000065442 12 1 -0.000045076 0.000089968 0.000016627 13 1 -0.000030352 -0.000052656 -0.000086739 14 6 -0.000025107 0.000006554 -0.000004782 15 1 0.000034119 0.000009958 -0.000002662 16 1 -0.000026540 -0.000017447 -0.000025849 17 1 -0.000016270 0.000031326 0.000037563 18 6 -0.000029336 0.000025505 0.000038002 19 6 0.000013651 -0.000054768 -0.000013647 20 6 -0.000005027 0.000003545 0.000004639 21 6 -0.000005136 -0.000000349 0.000001054 22 6 -0.000000057 0.000001847 -0.000001690 23 6 -0.000021202 0.000073740 0.000019879 24 1 0.000001490 -0.000009924 -0.000002546 25 1 -0.000000398 -0.000003106 0.000000274 26 1 -0.000001970 0.000001358 0.000002129 27 1 -0.000002134 0.000003661 0.000002904 28 1 -0.000001433 0.000000758 0.000002478 29 6 -0.000486073 0.000328171 -0.000412487 30 1 -0.000019120 -0.000039474 -0.000055252 31 1 -0.000067375 -0.000004820 -0.000000055 32 1 0.000046934 0.000003791 0.000010947 33 1 -0.000234890 0.000342802 -0.000208174 34 1 0.000292378 -0.000411368 0.000164361 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685024 RMS 0.001449448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011229320 RMS 0.000863753 Search for a local minimum. Step number 165 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845483 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05740 0.00028 0.00000 0.00124 0.00124 2.05863 R4 2.86923 0.00065 0.00000 0.00287 0.00287 2.87211 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92540 0.00005 0.00000 0.00022 0.00022 2.92561 R8 3.63926 0.00002 0.00000 0.00011 0.00011 3.63936 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06781 0.00002 0.00000 0.00008 0.00008 2.06789 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57618 0.00002 0.00000 0.00009 0.00009 3.57627 R13 3.58860 0.00003 0.00000 0.00015 0.00015 3.58876 R14 3.58782 0.00000 0.00000 -0.00001 -0.00001 3.58781 R15 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R16 2.07094 0.00001 0.00000 0.00006 0.00006 2.07099 R17 2.07120 -0.00001 0.00000 -0.00002 -0.00002 2.07117 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06951 0.00000 0.00000 -0.00001 -0.00001 2.06950 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65801 -0.00001 0.00000 -0.00003 -0.00003 2.65798 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05765 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07629 R33 2.07677 -0.00002 0.00000 -0.00008 -0.00008 2.07670 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17065 0.00048 0.00000 0.00213 0.00213 2.17278 A2 2.09320 0.00014 0.00000 0.00064 0.00064 2.09384 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25162 0.00027 0.00000 0.00121 0.00121 2.25284 A5 2.03565 0.00029 0.00000 0.00131 0.00131 2.03696 A6 1.99591 -0.00057 0.00000 -0.00252 -0.00252 1.99339 A7 1.88726 -0.00003 0.00000 -0.00017 -0.00017 1.88709 A8 1.90971 0.00019 0.00000 0.00027 0.00027 1.90998 A9 2.03618 -0.00005 0.00000 0.00031 0.00031 2.03649 A10 1.85270 0.00038 0.00000 0.00002 0.00002 1.85272 A11 1.85164 -0.00033 0.00000 0.00006 0.00006 1.85170 A12 1.91673 -0.00013 0.00000 -0.00051 -0.00051 1.91622 A13 1.93293 -0.00002 0.00000 -0.00008 -0.00008 1.93285 A14 1.95252 0.00005 0.00000 0.00024 0.00024 1.95276 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87968 -0.00001 0.00000 -0.00006 -0.00006 1.87962 A17 1.86951 0.00000 0.00000 0.00000 0.00000 1.86952 A18 1.88149 -0.00002 0.00000 -0.00010 -0.00010 1.88139 A19 1.91974 -0.00001 0.00000 -0.00002 -0.00002 1.91972 A20 1.97509 0.00003 0.00000 0.00012 0.00012 1.97521 A21 1.87250 -0.00001 0.00000 -0.00002 -0.00002 1.87247 A22 1.90928 -0.00001 0.00000 -0.00005 -0.00005 1.90923 A23 1.92234 0.00001 0.00000 0.00003 0.00003 1.92237 A24 1.86362 -0.00001 0.00000 -0.00006 -0.00006 1.86356 A25 1.94291 0.00001 0.00000 0.00003 0.00003 1.94294 A26 1.92057 0.00003 0.00000 0.00012 0.00012 1.92069 A27 1.96156 -0.00001 0.00000 -0.00006 -0.00006 1.96150 A28 1.88175 -0.00002 0.00000 -0.00007 -0.00007 1.88167 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87393 -0.00001 0.00000 -0.00003 -0.00003 1.87390 A31 1.91088 0.00001 0.00000 0.00002 0.00002 1.91091 A32 1.95823 -0.00001 0.00000 -0.00004 -0.00004 1.95818 A33 1.96225 0.00003 0.00000 0.00012 0.00012 1.96237 A34 1.87422 0.00000 0.00000 -0.00001 -0.00001 1.87422 A35 1.87508 -0.00002 0.00000 -0.00007 -0.00007 1.87501 A36 1.87926 -0.00001 0.00000 -0.00004 -0.00004 1.87922 A37 2.10206 0.00000 0.00000 0.00002 0.00002 2.10208 A38 2.13584 0.00000 0.00000 -0.00001 -0.00001 2.13583 A39 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12299 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06812 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 0.00001 0.00001 2.12192 A53 2.09012 0.00000 0.00000 0.00000 0.00000 2.09011 A54 2.07115 0.00000 0.00000 0.00000 0.00000 2.07114 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88399 -0.00001 0.00000 -0.00005 -0.00005 1.88394 A60 1.88285 -0.00001 0.00000 -0.00003 -0.00003 1.88283 D1 3.11862 -0.00029 0.00000 -0.00005 -0.00005 3.11856 D2 -0.02156 0.00029 0.00000 0.00004 0.00004 -0.02152 D3 0.00816 -0.00029 0.00000 -0.00006 -0.00006 0.00810 D4 -3.13201 0.00028 0.00000 0.00003 0.00003 -3.13198 D5 2.14536 -0.00004 0.00000 -0.00018 -0.00018 2.14518 D6 -2.06525 -0.00001 0.00000 -0.00006 -0.00006 -2.06530 D7 0.03919 -0.00003 0.00000 -0.00013 -0.00013 0.03906 D8 -1.02618 -0.00003 0.00000 -0.00012 -0.00012 -1.02630 D9 1.04641 0.00000 0.00000 0.00000 0.00000 1.04641 D10 -3.13235 -0.00002 0.00000 -0.00007 -0.00007 -3.13242 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87627 0.00054 0.00000 -0.00008 -0.00008 2.87619 D13 0.68755 0.00059 0.00000 0.00015 0.00015 0.68770 D14 1.74394 0.00052 0.00000 -0.00009 -0.00009 1.74385 D15 -0.26672 -0.00002 0.00000 -0.00016 -0.00016 -0.26688 D16 -2.45544 0.00003 0.00000 0.00006 0.00006 -2.45537 D17 0.96469 0.00008 0.00000 -0.00015 -0.00015 0.96454 D18 3.06182 0.00009 0.00000 -0.00012 -0.00012 3.06170 D19 -1.11411 0.00009 0.00000 -0.00009 -0.00009 -1.11420 D20 -1.06799 -0.00018 0.00000 -0.00010 -0.00010 -1.06809 D21 1.02914 -0.00018 0.00000 -0.00006 -0.00006 1.02908 D22 3.13639 -0.00017 0.00000 -0.00004 -0.00004 3.13636 D23 -3.06246 0.00007 0.00000 0.00007 0.00007 -3.06239 D24 -0.96533 0.00007 0.00000 0.00010 0.00010 -0.96523 D25 1.14192 0.00008 0.00000 0.00013 0.00013 1.14205 D26 1.03993 0.00011 0.00000 -0.00010 -0.00010 1.03983 D27 -1.10131 0.00011 0.00000 -0.00011 -0.00011 -1.10142 D28 3.13086 0.00012 0.00000 -0.00009 -0.00009 3.13077 D29 -3.14040 -0.00021 0.00000 -0.00008 -0.00008 -3.14048 D30 1.00154 -0.00021 0.00000 -0.00009 -0.00009 1.00145 D31 -1.04947 -0.00021 0.00000 -0.00007 -0.00007 -1.04954 D32 -1.14525 0.00000 0.00000 -0.00027 -0.00027 -1.14552 D33 2.99669 0.00000 0.00000 -0.00028 -0.00028 2.99641 D34 0.94567 0.00000 0.00000 -0.00026 -0.00026 0.94542 D35 -3.09457 -0.00007 0.00000 -0.00033 -0.00033 -3.09490 D36 -1.00941 -0.00007 0.00000 -0.00033 -0.00033 -1.00974 D37 1.07799 -0.00007 0.00000 -0.00032 -0.00032 1.07767 D38 -0.91500 -0.00005 0.00000 -0.00023 -0.00023 -0.91523 D39 1.17016 -0.00005 0.00000 -0.00022 -0.00022 1.16993 D40 -3.02563 -0.00005 0.00000 -0.00022 -0.00022 -3.02585 D41 1.12825 -0.00007 0.00000 -0.00031 -0.00031 1.12794 D42 -3.06978 -0.00007 0.00000 -0.00031 -0.00031 -3.07008 D43 -0.98238 -0.00007 0.00000 -0.00030 -0.00030 -0.98268 D44 -2.90897 0.00003 0.00000 0.00014 0.00014 -2.90884 D45 -0.82987 0.00003 0.00000 0.00012 0.00012 -0.82975 D46 1.29148 0.00003 0.00000 0.00013 0.00013 1.29160 D47 1.22717 0.00003 0.00000 0.00012 0.00012 1.22729 D48 -2.97691 0.00002 0.00000 0.00010 0.00010 -2.97682 D49 -0.85556 0.00002 0.00000 0.00011 0.00011 -0.85546 D50 -0.85277 0.00003 0.00000 0.00014 0.00014 -0.85263 D51 1.22633 0.00003 0.00000 0.00012 0.00012 1.22645 D52 -2.93550 0.00003 0.00000 0.00013 0.00013 -2.93538 D53 1.23036 -0.00004 0.00000 -0.00017 -0.00017 1.23019 D54 -1.91034 -0.00004 0.00000 -0.00020 -0.00020 -1.91053 D55 -2.96355 -0.00004 0.00000 -0.00020 -0.00020 -2.96375 D56 0.17893 -0.00005 0.00000 -0.00022 -0.00022 0.17871 D57 -0.89211 -0.00006 0.00000 -0.00027 -0.00027 -0.89238 D58 2.25037 -0.00007 0.00000 -0.00030 -0.00030 2.25008 D59 -3.13782 0.00000 0.00000 -0.00002 -0.00002 -3.13784 D60 0.00668 0.00000 0.00000 -0.00002 -0.00002 0.00666 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13997 0.00000 0.00000 0.00002 0.00002 3.13999 D64 -0.00516 0.00001 0.00000 0.00003 0.00003 -0.00513 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D66 3.13730 0.00000 0.00000 0.00001 0.00001 3.13731 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00320 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13942 0.00000 0.00000 0.00000 0.00000 3.13943 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13973 0.00000 0.00000 -0.00001 -0.00001 -3.13974 D81 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D82 0.00108 0.00000 0.00000 -0.00001 -0.00001 0.00108 Item Value Threshold Converged? Maximum Force 0.011229 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029047 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.647459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369272 0.688587 0.314194 2 6 0 0.447679 -0.184515 0.951649 3 6 0 1.526638 0.092960 1.985481 4 1 0 2.431203 0.435064 1.454181 5 6 0 1.915758 -1.228819 2.691394 6 1 0 2.219074 -1.986993 1.957458 7 1 0 2.747546 -1.089337 3.388616 8 1 0 1.071607 -1.644909 3.255415 9 14 0 1.136836 1.444505 3.300907 10 6 0 -0.406529 0.963631 4.284910 11 1 0 -0.675986 1.741419 5.009055 12 1 0 -1.256908 0.827521 3.607138 13 1 0 -0.274457 0.025795 4.836520 14 6 0 0.892388 3.171005 2.548592 15 1 0 0.912429 3.923708 3.345952 16 1 0 1.684606 3.428041 1.835439 17 1 0 -0.066853 3.268655 2.029323 18 6 0 2.639561 1.557773 4.455732 19 6 0 3.853234 2.105400 3.996021 20 6 0 4.974260 2.196709 4.821729 21 6 0 4.908450 1.741737 6.140307 22 6 0 3.717784 1.197444 6.622510 23 6 0 2.601329 1.107749 5.787791 24 1 0 1.684122 0.681239 6.187296 25 1 0 3.656994 0.843055 7.648680 26 1 0 5.779255 1.812707 6.787159 27 1 0 5.897651 2.624155 4.438377 28 1 0 3.929795 2.472288 2.973693 29 6 0 -1.390313 0.300179 -0.720079 30 1 0 -2.398318 0.630180 -0.433323 31 1 0 -1.174800 0.766265 -1.691669 32 1 0 -1.419492 -0.785159 -0.866777 33 1 0 -0.291205 1.755689 0.519014 34 1 0 0.329807 -1.243098 0.698727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596622 1.519853 0.000000 4 H 3.034223 2.137940 1.103428 0.000000 5 C 3.814301 2.504504 1.548169 2.136559 0.000000 6 H 4.069223 2.720003 2.192363 2.482870 1.097948 7 H 4.725213 3.470864 2.203912 2.483124 1.094278 8 H 4.021456 2.798101 2.199993 3.069076 1.097197 9 Si 3.429319 2.940690 1.925868 2.470780 2.850419 10 C 3.980405 3.627470 3.127711 4.042912 3.569194 11 H 4.821229 4.629729 4.087906 4.898808 4.572855 12 H 3.413309 3.313828 3.304161 4.288521 3.890107 13 H 4.571620 3.957011 3.372963 4.350668 3.312501 14 C 3.570255 3.742660 3.192762 3.324313 4.519527 15 H 4.615227 4.777675 4.111298 4.249248 5.289957 16 H 3.746626 3.919392 3.342190 3.108163 4.740510 17 H 3.112857 3.653835 3.553333 3.821036 4.959471 18 C 5.192388 4.485366 3.080002 3.211416 3.376665 19 C 5.778648 5.109767 3.674948 3.357551 4.070980 20 C 7.151618 6.413867 4.935196 4.572845 5.062312 21 C 7.931397 7.108523 5.605149 5.459296 5.447513 22 C 7.533778 6.690445 5.246241 5.380347 4.958600 23 C 6.241829 5.449443 4.079500 4.388806 3.939191 24 H 6.221720 5.448882 4.245718 4.798031 3.990401 25 H 8.368355 7.497055 6.096957 6.327783 5.647941 26 H 8.998184 8.152777 6.640662 6.445774 6.399435 27 H 7.747879 7.053233 5.615105 5.070877 5.809718 28 H 5.360644 4.824148 3.523199 2.950420 4.223059 29 C 1.504362 2.531367 3.983917 4.398817 4.990601 30 H 2.163150 3.268268 4.641605 5.188932 5.641896 31 H 2.162960 3.244002 4.612216 4.796804 5.722164 32 H 2.160922 2.674654 4.193585 4.658718 4.897072 33 H 1.089382 2.120735 2.867010 3.167033 4.300839 34 H 2.089972 1.094742 2.207530 2.793350 2.546796 6 7 8 9 10 6 H 0.000000 7 H 1.770108 0.000000 8 H 1.765897 1.770642 0.000000 9 Si 3.840738 3.003737 3.090437 0.000000 10 C 4.584430 3.868618 3.170051 1.892480 0.000000 11 H 5.620914 4.728591 4.194825 2.508437 1.096334 12 H 4.767115 4.444969 3.414469 2.490876 1.095922 13 H 4.307901 3.531636 2.665152 2.522419 1.096016 14 C 5.358589 4.722050 4.870805 1.899087 3.094267 15 H 6.210605 5.338548 5.571627 2.489746 3.373922 16 H 5.442714 4.893761 5.303481 2.526274 4.055376 17 H 5.731707 5.362892 5.190617 2.528500 3.242868 18 C 4.357011 2.856148 3.762500 1.898586 3.108191 19 C 4.855296 3.434797 4.727659 2.880761 4.419579 20 C 5.770482 4.220209 5.695794 4.195776 5.546310 21 C 6.215497 4.500699 5.874805 4.730286 5.683041 22 C 5.843756 4.077842 5.139898 4.213713 4.746472 23 C 4.939129 3.256471 4.041052 2.905639 3.365506 24 H 5.029628 3.478278 3.792369 3.035348 2.840711 25 H 6.516655 4.765436 5.672298 5.061232 5.276524 26 H 7.102015 5.400297 6.825707 5.817351 6.726522 27 H 6.399185 4.981483 6.550954 5.034954 6.521010 28 H 4.883082 3.775586 5.019952 2.993998 4.774835 29 C 5.042622 5.994498 5.064481 4.885109 5.143726 30 H 5.821145 6.636556 5.551864 5.206238 5.132265 31 H 5.693411 6.681119 5.944219 5.543418 6.028988 32 H 4.760239 5.963649 4.892567 5.373622 5.533918 33 H 4.730570 5.055966 4.572659 3.142462 3.850017 34 H 2.388956 3.620028 2.692280 3.826989 4.274641 11 12 13 14 15 11 H 0.000000 12 H 1.771455 0.000000 13 H 1.770412 1.766169 0.000000 14 C 3.249214 3.351405 4.060602 0.000000 15 H 3.170387 3.789540 4.338688 1.096698 0.000000 16 H 4.299875 4.307450 4.941628 1.096477 1.767369 17 H 3.403277 3.140839 4.294135 1.095134 1.766804 18 C 3.366414 4.054115 3.314130 3.048329 3.132450 19 C 4.655378 5.281833 4.697768 3.463693 3.518120 20 C 5.671654 6.494411 5.679975 4.772639 4.653914 21 C 5.697864 6.727881 5.613096 5.574224 5.342060 22 C 4.712149 5.828968 4.527749 5.336161 5.102780 23 C 3.427646 4.440695 3.216471 4.203560 4.092015 24 H 2.842946 3.915134 2.467840 4.479503 4.379766 25 H 5.152610 6.362448 4.902292 6.250864 5.961253 26 H 6.696033 7.784004 6.606472 6.609984 6.323308 27 H 6.657146 7.423380 6.708570 5.378009 5.266371 28 H 5.088230 5.477993 5.208761 3.145593 3.368931 29 C 5.950665 4.361272 5.674171 4.912899 5.913137 30 H 5.815563 4.203224 5.713783 5.116283 6.007603 31 H 6.789658 5.299798 6.631453 5.294890 6.301079 32 H 6.439085 4.758476 5.873360 5.714960 6.734863 33 H 4.506521 3.366094 4.651201 2.742845 3.760402 34 H 5.338342 3.906915 4.369961 4.819004 5.834649 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.357942 4.017369 0.000000 19 C 3.334733 4.537416 1.408628 0.000000 20 C 4.610416 5.861691 2.448064 1.395289 0.000000 21 C 5.636371 6.632142 2.831871 2.417373 1.396416 22 C 5.659101 6.301647 2.446902 2.782296 2.412483 23 C 4.673887 5.090657 1.406544 2.402709 2.783866 24 H 5.146220 5.200901 2.163212 3.396316 3.871231 25 H 6.660799 7.164338 3.426502 3.869618 3.399886 26 H 6.625329 7.676833 3.918957 3.403774 2.158331 27 H 5.017097 6.464845 3.428210 2.155093 1.087345 28 H 2.692575 4.183208 2.167368 1.088864 2.140582 29 C 5.076349 4.257066 6.679105 7.279781 8.649639 30 H 5.444775 4.296732 7.081208 7.802389 9.188280 31 H 5.263245 4.619014 7.277800 7.708711 9.070913 32 H 5.889690 5.162407 7.091850 7.733291 9.062600 33 H 2.904060 2.149520 4.911854 5.421094 6.814175 34 H 4.994710 4.720566 5.224454 5.873596 7.099462 21 22 23 24 25 21 C 0.000000 22 C 1.395157 0.000000 23 C 2.418474 1.396879 0.000000 24 H 3.394577 2.142815 1.087558 0.000000 25 H 2.156146 1.087342 2.155783 2.460498 0.000000 26 H 1.087086 2.157619 3.405131 4.290707 2.487254 27 H 2.157254 3.399671 3.871194 4.958574 4.301036 28 H 3.393953 3.870923 3.397931 4.310238 4.958259 29 C 9.424298 8.989513 7.677092 7.570283 9.788062 30 H 9.891260 9.354853 7.995424 7.778272 10.101034 31 H 9.964804 9.656545 8.385588 8.382050 10.516380 32 H 9.773806 9.295792 8.002086 7.844915 10.046632 33 H 7.657385 7.323680 6.045378 6.098014 8.200812 34 H 7.712587 7.247471 6.048542 5.971736 7.982735 26 27 28 29 30 26 H 0.000000 27 H 2.487820 0.000000 28 H 4.289298 2.457808 0.000000 29 C 10.490428 9.226318 6.831219 0.000000 30 H 10.972987 9.825095 7.419308 1.098728 0.000000 31 H 11.015646 9.541948 7.122711 1.098940 1.760384 32 H 10.823752 9.659641 7.346772 1.095596 1.774589 33 H 8.726018 7.376827 4.935160 2.204971 2.571700 34 H 8.723728 7.742190 5.651502 2.711739 3.497624 31 32 33 34 31 H 0.000000 32 H 1.774046 0.000000 33 H 2.578143 3.106342 0.000000 34 H 3.466320 2.391770 3.067682 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2652065 0.3019679 0.2979938 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5807488607 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000823 0.000267 0.000734 Rot= 1.000000 -0.000056 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936974493 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011324001 -0.011107200 0.007113445 2 6 -0.011987171 0.011390778 -0.006474529 3 6 0.000479564 -0.001285616 -0.001229923 4 1 -0.000451807 0.001390971 0.000065714 5 6 -0.000113712 -0.000064912 -0.000108582 6 1 0.000005443 -0.000021107 -0.000011047 7 1 -0.000003456 0.000053149 -0.000051922 8 1 0.000021450 0.000020519 -0.000004366 9 14 -0.000156576 0.000091592 -0.000030920 10 6 -0.000024496 -0.000033992 -0.000050278 11 1 0.000067793 -0.000045737 0.000075358 12 1 0.000015650 0.000086928 -0.000001958 13 1 -0.000033044 -0.000060527 -0.000067676 14 6 -0.000002003 -0.000039083 -0.000039136 15 1 0.000038735 -0.000008686 0.000000006 16 1 -0.000020142 -0.000011507 -0.000027832 17 1 -0.000023559 -0.000024810 0.000027014 18 6 -0.000024325 0.000009956 0.000024312 19 6 0.000023313 -0.000055508 -0.000022046 20 6 0.000000594 0.000008091 -0.000000137 21 6 0.000003789 0.000002326 0.000002753 22 6 -0.000004012 -0.000000032 0.000006791 23 6 -0.000031013 0.000063518 0.000032466 24 1 0.000001503 -0.000009417 -0.000003563 25 1 -0.000001019 -0.000002853 0.000000034 26 1 -0.000001863 0.000001430 0.000001593 27 1 -0.000002657 0.000004005 0.000002742 28 1 -0.000001496 0.000003031 -0.000000041 29 6 0.000831017 -0.000564792 0.000720268 30 1 0.000026930 0.000014393 0.000119564 31 1 0.000087174 0.000060590 0.000013218 32 1 -0.000032500 0.000000236 -0.000067246 33 1 0.000459617 -0.000579873 0.000305724 34 1 -0.000471723 0.000714140 -0.000319801 ------------------------------------------------------------------- Cartesian Forces: Max 0.011987171 RMS 0.002477871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019361437 RMS 0.001477777 Search for a local minimum. Step number 166 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847133 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05863 -0.00048 0.00000 -0.00124 -0.00124 2.05740 R4 2.87211 -0.00111 0.00000 -0.00287 -0.00287 2.86924 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92561 -0.00009 0.00000 -0.00022 -0.00022 2.92539 R8 3.63936 -0.00004 0.00000 -0.00010 -0.00010 3.63926 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06789 -0.00003 0.00000 -0.00008 -0.00008 2.06781 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57627 -0.00003 0.00000 -0.00009 -0.00009 3.57618 R13 3.58876 -0.00006 0.00000 -0.00015 -0.00015 3.58861 R14 3.58781 0.00000 0.00000 0.00001 0.00001 3.58782 R15 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R16 2.07099 -0.00002 0.00000 -0.00006 -0.00006 2.07093 R17 2.07117 0.00001 0.00000 0.00003 0.00003 2.07120 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07205 R20 2.06950 0.00000 0.00000 0.00001 0.00001 2.06951 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66194 R22 2.65798 0.00001 0.00000 0.00002 0.00002 2.65801 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05765 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63884 0.00001 0.00000 0.00001 0.00001 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07629 0.00001 0.00000 0.00003 0.00003 2.07633 R33 2.07670 0.00003 0.00000 0.00008 0.00008 2.07677 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17278 -0.00082 0.00000 -0.00213 -0.00213 2.17066 A2 2.09384 -0.00025 0.00000 -0.00064 -0.00064 2.09319 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25284 -0.00047 0.00000 -0.00122 -0.00122 2.25162 A5 2.03696 -0.00051 0.00000 -0.00131 -0.00131 2.03565 A6 1.99339 0.00098 0.00000 0.00253 0.00253 1.99592 A7 1.88709 0.00007 0.00000 0.00016 0.00016 1.88725 A8 1.90998 0.00003 0.00000 -0.00026 -0.00026 1.90972 A9 2.03649 -0.00025 0.00000 -0.00033 -0.00033 2.03616 A10 1.85272 0.00037 0.00000 -0.00001 -0.00001 1.85271 A11 1.85170 -0.00038 0.00000 -0.00007 -0.00007 1.85163 A12 1.91622 0.00020 0.00000 0.00054 0.00054 1.91676 A13 1.93285 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95276 -0.00009 0.00000 -0.00024 -0.00024 1.95252 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87962 0.00002 0.00000 0.00006 0.00006 1.87968 A17 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86951 A18 1.88139 0.00004 0.00000 0.00010 0.00010 1.88149 A19 1.91972 0.00002 0.00000 0.00004 0.00004 1.91976 A20 1.97521 -0.00006 0.00000 -0.00016 -0.00016 1.97505 A21 1.87247 0.00001 0.00000 0.00003 0.00003 1.87251 A22 1.90923 0.00003 0.00000 0.00007 0.00007 1.90930 A23 1.92237 -0.00002 0.00000 -0.00005 -0.00005 1.92233 A24 1.86356 0.00002 0.00000 0.00006 0.00006 1.86363 A25 1.94294 -0.00001 0.00000 -0.00002 -0.00002 1.94292 A26 1.92069 -0.00004 0.00000 -0.00011 -0.00011 1.92058 A27 1.96150 0.00001 0.00000 0.00003 0.00003 1.96153 A28 1.88167 0.00003 0.00000 0.00007 0.00007 1.88175 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87390 0.00001 0.00000 0.00003 0.00003 1.87394 A31 1.91091 0.00000 0.00000 -0.00001 -0.00001 1.91090 A32 1.95818 0.00001 0.00000 0.00003 0.00003 1.95821 A33 1.96237 -0.00005 0.00000 -0.00012 -0.00012 1.96225 A34 1.87422 0.00000 0.00000 0.00000 0.00000 1.87422 A35 1.87501 0.00003 0.00000 0.00007 0.00007 1.87509 A36 1.87922 0.00001 0.00000 0.00004 0.00004 1.87926 A37 2.10208 0.00000 0.00000 -0.00001 -0.00001 2.10207 A38 2.13583 0.00000 0.00000 0.00000 0.00000 2.13583 A39 2.04528 0.00000 0.00000 0.00001 0.00001 2.04528 A40 2.12299 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 -0.00001 -0.00001 2.12191 A53 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A54 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88394 0.00002 0.00000 0.00005 0.00005 1.88399 A60 1.88283 0.00001 0.00000 0.00003 0.00003 1.88286 D1 3.11856 -0.00026 0.00000 0.00005 0.00005 3.11861 D2 -0.02152 0.00027 0.00000 -0.00001 -0.00001 -0.02153 D3 0.00810 -0.00026 0.00000 0.00004 0.00004 0.00814 D4 -3.13198 0.00027 0.00000 -0.00003 -0.00003 -3.13201 D5 2.14518 0.00001 0.00000 0.00003 0.00003 2.14520 D6 -2.06530 -0.00004 0.00000 -0.00010 -0.00010 -2.06540 D7 0.03906 -0.00001 0.00000 -0.00003 -0.00003 0.03903 D8 -1.02630 0.00000 0.00000 -0.00001 -0.00001 -1.02631 D9 1.04641 -0.00005 0.00000 -0.00014 -0.00014 1.04627 D10 -3.13242 -0.00002 0.00000 -0.00006 -0.00006 -3.13248 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87619 0.00059 0.00000 0.00006 0.00006 2.87625 D13 0.68770 0.00048 0.00000 -0.00019 -0.00019 0.68751 D14 1.74385 0.00056 0.00000 0.00006 0.00006 1.74391 D15 -0.26688 0.00006 0.00000 0.00012 0.00012 -0.26676 D16 -2.45537 -0.00004 0.00000 -0.00013 -0.00013 -2.45550 D17 0.96454 0.00015 0.00000 0.00010 0.00010 0.96463 D18 3.06170 0.00014 0.00000 0.00007 0.00007 3.06177 D19 -1.11420 0.00013 0.00000 0.00004 0.00004 -1.11416 D20 -1.06809 -0.00015 0.00000 0.00005 0.00005 -1.06804 D21 1.02908 -0.00016 0.00000 0.00001 0.00001 1.02909 D22 3.13636 -0.00017 0.00000 -0.00001 -0.00001 3.13634 D23 -3.06239 0.00000 0.00000 -0.00013 -0.00013 -3.06252 D24 -0.96523 -0.00001 0.00000 -0.00016 -0.00016 -0.96539 D25 1.14205 -0.00002 0.00000 -0.00019 -0.00019 1.14187 D26 1.03983 0.00011 0.00000 -0.00007 -0.00007 1.03976 D27 -1.10142 0.00011 0.00000 -0.00008 -0.00008 -1.10150 D28 3.13077 0.00010 0.00000 -0.00009 -0.00009 3.13068 D29 -3.14048 -0.00024 0.00000 -0.00013 -0.00013 -3.14061 D30 1.00145 -0.00025 0.00000 -0.00014 -0.00014 1.00132 D31 -1.04954 -0.00025 0.00000 -0.00014 -0.00014 -1.04969 D32 -1.14552 0.00009 0.00000 0.00008 0.00008 -1.14544 D33 2.99641 0.00009 0.00000 0.00007 0.00007 2.99649 D34 0.94542 0.00008 0.00000 0.00007 0.00007 0.94548 D35 -3.09490 -0.00004 0.00000 -0.00011 -0.00011 -3.09501 D36 -1.00974 -0.00004 0.00000 -0.00010 -0.00010 -1.00984 D37 1.07767 -0.00004 0.00000 -0.00011 -0.00011 1.07756 D38 -0.91523 -0.00009 0.00000 -0.00023 -0.00023 -0.91546 D39 1.16993 -0.00009 0.00000 -0.00023 -0.00023 1.16971 D40 -3.02585 -0.00009 0.00000 -0.00024 -0.00024 -3.02608 D41 1.12794 -0.00005 0.00000 -0.00014 -0.00014 1.12780 D42 -3.07008 -0.00005 0.00000 -0.00013 -0.00013 -3.07022 D43 -0.98268 -0.00006 0.00000 -0.00014 -0.00014 -0.98282 D44 -2.90884 0.00002 0.00000 0.00005 0.00005 -2.90878 D45 -0.82975 0.00003 0.00000 0.00007 0.00007 -0.82968 D46 1.29160 0.00002 0.00000 0.00005 0.00005 1.29165 D47 1.22729 0.00002 0.00000 0.00006 0.00006 1.22735 D48 -2.97682 0.00003 0.00000 0.00008 0.00008 -2.97674 D49 -0.85546 0.00002 0.00000 0.00006 0.00006 -0.85540 D50 -0.85263 0.00002 0.00000 0.00004 0.00004 -0.85259 D51 1.22645 0.00002 0.00000 0.00006 0.00006 1.22651 D52 -2.93538 0.00001 0.00000 0.00004 0.00004 -2.93534 D53 1.23019 -0.00007 0.00000 -0.00019 -0.00019 1.23001 D54 -1.91053 -0.00008 0.00000 -0.00020 -0.00020 -1.91073 D55 -2.96375 -0.00006 0.00000 -0.00015 -0.00015 -2.96390 D56 0.17871 -0.00006 0.00000 -0.00016 -0.00016 0.17855 D57 -0.89238 -0.00002 0.00000 -0.00005 -0.00005 -0.89243 D58 2.25008 -0.00002 0.00000 -0.00006 -0.00006 2.25002 D59 -3.13784 -0.00001 0.00000 -0.00001 -0.00001 -3.13785 D60 0.00666 0.00000 0.00000 -0.00001 -0.00001 0.00665 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.13999 0.00001 0.00000 0.00001 0.00001 3.14001 D64 -0.00513 0.00001 0.00000 0.00002 0.00002 -0.00511 D65 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13731 0.00000 0.00000 0.00001 0.00001 3.13732 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D76 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 D81 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D82 0.00108 0.00000 0.00000 0.00000 0.00000 0.00107 Item Value Threshold Converged? Maximum Force 0.019361 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028878 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.219107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356506 0.680676 0.326823 2 6 0 0.443687 -0.178022 0.949229 3 6 0 1.522477 0.096989 1.981663 4 1 0 2.427004 0.439297 1.450353 5 6 0 1.911003 -1.226166 2.685059 6 1 0 2.213344 -1.983404 1.949711 7 1 0 2.743305 -1.088231 3.381910 8 1 0 1.066928 -1.642554 3.248914 9 14 0 1.134046 1.447177 3.298807 10 6 0 -0.409191 0.966173 4.282857 11 1 0 -0.677768 1.743259 5.008091 12 1 0 -1.259867 0.831536 3.605212 13 1 0 -0.277576 0.027544 4.833253 14 6 0 0.890459 3.174540 2.548392 15 1 0 0.911327 3.926398 3.346515 16 1 0 1.682544 3.431797 1.835161 17 1 0 -0.068958 3.273239 2.029634 18 6 0 2.637256 1.558156 4.453227 19 6 0 3.851175 2.105378 3.993645 20 6 0 4.972557 2.195037 4.819055 21 6 0 4.906875 1.738769 6.137199 22 6 0 3.715975 1.194841 6.619272 23 6 0 2.599157 1.106798 5.784852 24 1 0 1.681781 0.680542 6.184238 25 1 0 3.655290 0.839451 7.645102 26 1 0 5.777957 1.808452 6.783818 27 1 0 5.896123 2.622205 4.435816 28 1 0 3.927645 2.473253 2.971661 29 6 0 -1.377237 0.293472 -0.706156 30 1 0 -2.384889 0.623502 -0.418132 31 1 0 -1.162034 0.760577 -1.677371 32 1 0 -1.406855 -0.791711 -0.854013 33 1 0 -0.276134 1.746427 0.534295 34 1 0 0.322974 -1.234767 0.693320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570945 1.518334 0.000000 4 H 3.011397 2.136763 1.103465 0.000000 5 C 3.786677 2.502943 1.548050 2.136475 0.000000 6 H 4.041685 2.718833 2.192340 2.482839 1.097978 7 H 4.698023 3.469101 2.203602 2.482801 1.094237 8 H 3.995269 2.796754 2.199877 3.068996 1.097167 9 Si 3.412031 2.939112 1.925812 2.470697 2.850809 10 C 3.966672 3.626246 3.127670 4.042856 3.569679 11 H 4.811087 4.628535 4.087854 4.898717 4.573368 12 H 3.403918 3.312937 3.304074 4.288390 3.890403 13 H 4.554198 3.955770 3.372919 4.350668 3.313066 14 C 3.565059 3.741203 3.192483 3.323885 4.519558 15 H 4.610927 4.776184 4.111046 4.248833 5.290160 16 H 3.741854 3.917963 3.341859 3.107628 4.740373 17 H 3.115065 3.652572 3.552960 3.820552 4.959281 18 C 5.172987 4.483755 3.079995 3.211434 3.377323 19 C 5.760203 5.108166 3.674851 3.357443 4.071345 20 C 7.132485 6.412303 4.935145 4.572813 5.062774 21 C 7.910954 7.106980 5.605182 5.459388 5.448244 22 C 7.512947 6.688946 5.246344 5.380522 4.959559 23 C 6.221543 5.447941 4.079608 4.388973 3.940177 24 H 6.201929 5.447507 4.245886 4.798253 3.991533 25 H 8.347270 7.495622 6.097105 6.328012 5.649012 26 H 8.977543 8.151254 6.640701 6.445876 6.400161 27 H 7.729729 7.051710 5.615012 5.070785 5.810016 28 H 5.344384 4.822598 3.523004 2.950132 4.223113 29 C 1.502952 2.505668 3.958701 4.375391 4.962072 30 H 2.161612 3.242369 4.615597 5.165218 5.612999 31 H 2.161494 3.218437 4.586445 4.771486 5.693988 32 H 2.159984 2.655711 4.172749 4.639392 4.870519 33 H 1.088728 2.096143 2.837343 3.139220 4.271494 34 H 2.065172 1.093970 2.207308 2.793301 2.547339 6 7 8 9 10 6 H 0.000000 7 H 1.770138 0.000000 8 H 1.765893 1.770650 0.000000 9 Si 3.841071 3.004149 3.090862 0.000000 10 C 4.584895 3.869175 3.170713 1.892432 0.000000 11 H 5.621408 4.729222 4.195521 2.508383 1.096339 12 H 4.767364 4.445307 3.414973 2.490726 1.095891 13 H 4.308527 3.532290 2.665905 2.522411 1.096030 14 C 5.358435 4.722182 4.870961 1.899011 3.094244 15 H 6.210641 5.338904 5.571980 2.489662 3.373936 16 H 5.442358 4.893699 5.303462 2.526227 4.055351 17 H 5.731281 5.362825 5.190558 2.528343 3.242734 18 C 4.357745 2.856979 3.763090 1.898590 3.108104 19 C 4.855748 3.435219 4.727964 2.880767 4.419520 20 C 5.771114 4.220758 5.696173 4.195786 5.546245 21 C 6.216489 4.501620 5.875434 4.730300 5.682961 22 C 5.844992 4.079095 5.140775 4.213730 4.746379 23 C 4.940294 3.257769 4.041985 2.905655 3.365401 24 H 5.030943 3.479717 3.793540 3.035368 2.840599 25 H 6.518067 4.766810 5.673309 5.061253 5.276434 26 H 7.103043 5.401190 6.826330 5.817365 6.726443 27 H 6.399625 4.981798 6.551185 5.034963 6.520953 28 H 4.883134 3.775597 5.020003 2.994003 4.774796 29 C 5.012990 5.966595 5.036340 4.865933 5.126392 30 H 5.791924 6.608232 5.522434 5.184301 5.110783 31 H 5.663774 6.653277 5.917060 5.523201 6.011103 32 H 4.731473 5.937575 4.865958 5.358610 5.520228 33 H 4.702397 5.026053 4.545125 3.117800 3.831216 34 H 2.390079 3.620496 2.692735 3.826123 4.273755 11 12 13 14 15 11 H 0.000000 12 H 1.771481 0.000000 13 H 1.770423 1.766177 0.000000 14 C 3.249311 3.351185 4.060601 0.000000 15 H 3.170514 3.789351 4.338773 1.096689 0.000000 16 H 4.299967 4.307229 4.941615 1.096484 1.767370 17 H 3.403336 3.140482 4.293988 1.095140 1.766847 18 C 3.366232 4.053970 3.314127 3.048343 3.132445 19 C 4.655272 5.281695 4.697757 3.463770 3.518181 20 C 5.671509 6.494279 5.679976 4.772720 4.653985 21 C 5.697644 6.727758 5.613118 5.574277 5.342101 22 C 4.711862 5.828854 4.527791 5.336180 5.102783 23 C 3.427342 4.440570 3.216507 4.203556 4.091992 24 H 2.842563 3.915031 2.467924 4.479464 4.379710 25 H 5.152290 6.362353 4.902359 6.250871 5.961244 26 H 6.695808 7.783884 6.606498 6.610042 6.323356 27 H 6.657033 7.423246 6.708560 5.378114 5.266468 28 H 5.088199 5.477855 5.208733 3.145704 3.369023 29 C 5.936645 4.346400 5.653762 4.902559 5.904220 30 H 5.797587 4.182853 5.689726 5.102545 5.995559 31 H 6.774628 5.283966 6.611190 5.281763 6.289728 32 H 6.428211 4.747760 5.855889 5.708341 6.728964 33 H 4.491789 3.351908 4.629859 2.730756 3.751122 34 H 5.337356 3.905651 4.369570 4.817190 5.832943 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358016 4.017325 0.000000 19 C 3.334876 4.537475 1.408640 0.000000 20 C 4.610573 5.861762 2.448077 1.395291 0.000000 21 C 5.636504 6.632163 2.831881 2.417380 1.396423 22 C 5.659199 6.301605 2.446913 2.782314 2.412503 23 C 4.673955 5.090576 1.406556 2.402735 2.783892 24 H 5.146249 5.200759 2.163224 3.396340 3.871257 25 H 6.660886 7.164274 3.426514 3.869636 3.399904 26 H 6.625470 7.676866 3.918967 3.403780 2.158335 27 H 5.017279 6.464962 3.428223 2.155095 1.087345 28 H 2.692752 4.183327 2.167382 1.088867 2.140587 29 C 5.066521 4.251488 6.658439 7.259988 8.629241 30 H 5.432114 4.286747 7.058729 7.781274 9.166780 31 H 5.250231 4.609791 7.256375 7.687730 9.049555 32 H 5.883372 5.160349 7.074143 7.716203 9.044405 33 H 2.892947 2.147118 4.886851 5.397279 6.790374 34 H 4.992900 4.718205 5.224292 5.873408 7.099568 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418491 1.396886 0.000000 24 H 3.394597 2.142826 1.087558 0.000000 25 H 2.156157 1.087342 2.155788 2.460510 0.000000 26 H 1.087086 2.157629 3.405146 4.290726 2.487266 27 H 2.157261 3.399691 3.871220 4.958600 4.301054 28 H 3.393963 3.870944 3.397959 4.310263 4.958280 29 C 9.402683 8.967450 7.655481 7.548838 9.765651 30 H 9.868435 9.331239 7.971907 7.754505 10.077010 31 H 9.942637 9.634202 8.363684 8.360538 10.493872 32 H 9.754156 9.275762 7.982919 7.825866 10.026014 33 H 7.632572 7.298501 6.020363 6.073829 8.175712 34 H 7.712968 7.247921 6.048771 5.972014 7.983357 26 27 28 29 30 26 H 0.000000 27 H 2.487825 0.000000 28 H 4.289307 2.457812 0.000000 29 C 10.468604 9.206771 6.813190 0.000000 30 H 10.950079 9.804630 7.400024 1.098745 0.000000 31 H 10.993327 9.521255 7.102928 1.098980 1.760638 32 H 10.803649 9.642126 7.331620 1.095610 1.774647 33 H 8.701287 7.354291 4.913327 2.205046 2.571950 34 H 8.724230 7.742254 5.651009 2.680441 3.467133 31 32 33 34 31 H 0.000000 32 H 1.774107 0.000000 33 H 2.578408 3.106135 0.000000 34 H 3.436106 2.362804 3.044952 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2659789 0.3029259 0.2989452 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6713953578 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000288 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937200437 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005049708 0.006684389 -0.005744827 2 6 0.004401044 -0.006530715 0.006369264 3 6 0.001531516 -0.001710936 -0.000347140 4 1 -0.000464062 0.001325181 0.000091356 5 6 0.000113434 0.000052897 0.000058524 6 1 -0.000014271 0.000010005 -0.000000664 7 1 0.000017136 -0.000031886 0.000013725 8 1 -0.000001100 -0.000004023 0.000012041 9 14 0.000061165 -0.000051561 0.000026084 10 6 -0.000013459 -0.000020334 -0.000031251 11 1 0.000047181 -0.000051666 0.000064840 12 1 -0.000044870 0.000089150 0.000016565 13 1 -0.000030087 -0.000052229 -0.000086103 14 6 -0.000025092 0.000006599 -0.000004642 15 1 0.000033571 0.000009892 -0.000002572 16 1 -0.000026306 -0.000017205 -0.000025439 17 1 -0.000016100 0.000031145 0.000037170 18 6 -0.000029148 0.000025704 0.000037735 19 6 0.000013485 -0.000054311 -0.000013492 20 6 -0.000005025 0.000003527 0.000004628 21 6 -0.000005141 -0.000000321 0.000001053 22 6 -0.000000031 0.000001795 -0.000001708 23 6 -0.000020904 0.000072912 0.000019583 24 1 0.000001470 -0.000009843 -0.000002502 25 1 -0.000000384 -0.000003116 0.000000269 26 1 -0.000001966 0.000001366 0.000002119 27 1 -0.000002153 0.000003713 0.000002907 28 1 -0.000001476 0.000000854 0.000002513 29 6 -0.000486074 0.000328139 -0.000412479 30 1 -0.000019047 -0.000039167 -0.000055407 31 1 -0.000067191 -0.000005120 -0.000000152 32 1 0.000046704 0.000003769 0.000011180 33 1 -0.000235285 0.000342754 -0.000207767 34 1 0.000292176 -0.000411358 0.000164591 ------------------------------------------------------------------- Cartesian Forces: Max 0.006684389 RMS 0.001449294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011229029 RMS 0.000863709 Search for a local minimum. Step number 167 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845478 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05740 0.00028 0.00000 0.00124 0.00124 2.05863 R4 2.86924 0.00065 0.00000 0.00287 0.00287 2.87211 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92539 0.00005 0.00000 0.00022 0.00022 2.92561 R8 3.63926 0.00002 0.00000 0.00011 0.00011 3.63936 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06781 0.00002 0.00000 0.00008 0.00008 2.06788 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57618 0.00002 0.00000 0.00009 0.00009 3.57627 R13 3.58861 0.00003 0.00000 0.00015 0.00015 3.58876 R14 3.58782 0.00000 0.00000 -0.00001 -0.00001 3.58780 R15 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R16 2.07093 0.00001 0.00000 0.00006 0.00006 2.07099 R17 2.07120 -0.00001 0.00000 -0.00002 -0.00002 2.07117 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07205 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06951 0.00000 0.00000 -0.00001 -0.00001 2.06951 R21 2.66194 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65801 -0.00001 0.00000 -0.00003 -0.00003 2.65798 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63884 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07677 -0.00002 0.00000 -0.00008 -0.00008 2.07670 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17066 0.00048 0.00000 0.00213 0.00213 2.17278 A2 2.09319 0.00014 0.00000 0.00064 0.00064 2.09383 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25162 0.00027 0.00000 0.00121 0.00121 2.25283 A5 2.03565 0.00029 0.00000 0.00131 0.00131 2.03696 A6 1.99592 -0.00057 0.00000 -0.00252 -0.00252 1.99339 A7 1.88725 -0.00003 0.00000 -0.00017 -0.00017 1.88708 A8 1.90972 0.00019 0.00000 0.00027 0.00027 1.90999 A9 2.03616 -0.00005 0.00000 0.00031 0.00031 2.03647 A10 1.85271 0.00038 0.00000 0.00002 0.00002 1.85273 A11 1.85163 -0.00033 0.00000 0.00006 0.00006 1.85169 A12 1.91676 -0.00013 0.00000 -0.00051 -0.00051 1.91625 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93285 A14 1.95252 0.00005 0.00000 0.00024 0.00024 1.95276 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87968 -0.00001 0.00000 -0.00006 -0.00006 1.87963 A17 1.86951 0.00000 0.00000 0.00000 0.00000 1.86952 A18 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1.74391 0.00052 0.00000 -0.00009 -0.00009 1.74382 D15 -0.26676 -0.00002 0.00000 -0.00016 -0.00016 -0.26692 D16 -2.45550 0.00003 0.00000 0.00006 0.00006 -2.45544 D17 0.96463 0.00008 0.00000 -0.00015 -0.00015 0.96448 D18 3.06177 0.00009 0.00000 -0.00011 -0.00011 3.06165 D19 -1.11416 0.00009 0.00000 -0.00009 -0.00009 -1.11426 D20 -1.06804 -0.00018 0.00000 -0.00010 -0.00010 -1.06814 D21 1.02909 -0.00018 0.00000 -0.00006 -0.00006 1.02903 D22 3.13634 -0.00017 0.00000 -0.00004 -0.00004 3.13631 D23 -3.06252 0.00007 0.00000 0.00007 0.00007 -3.06245 D24 -0.96539 0.00007 0.00000 0.00010 0.00010 -0.96528 D25 1.14187 0.00008 0.00000 0.00013 0.00013 1.14199 D26 1.03976 0.00011 0.00000 -0.00010 -0.00010 1.03966 D27 -1.10150 0.00011 0.00000 -0.00011 -0.00011 -1.10160 D28 3.13068 0.00012 0.00000 -0.00009 -0.00009 3.13059 D29 -3.14061 -0.00021 0.00000 -0.00008 -0.00008 -3.14069 D30 1.00132 -0.00021 0.00000 -0.00009 -0.00009 1.00123 D31 -1.04969 -0.00021 0.00000 -0.00007 -0.00007 -1.04975 D32 -1.14544 0.00000 0.00000 -0.00027 -0.00027 -1.14570 D33 2.99649 0.00000 0.00000 -0.00027 -0.00027 2.99621 D34 0.94548 0.00000 0.00000 -0.00026 -0.00026 0.94523 D35 -3.09501 -0.00007 0.00000 -0.00033 -0.00033 -3.09534 D36 -1.00984 -0.00007 0.00000 -0.00033 -0.00033 -1.01017 D37 1.07756 -0.00007 0.00000 -0.00032 -0.00032 1.07723 D38 -0.91546 -0.00005 0.00000 -0.00022 -0.00022 -0.91569 D39 1.16971 -0.00005 0.00000 -0.00022 -0.00022 1.16948 D40 -3.02608 -0.00005 0.00000 -0.00022 -0.00022 -3.02630 D41 1.12780 -0.00007 0.00000 -0.00031 -0.00031 1.12749 D42 -3.07022 -0.00007 0.00000 -0.00030 -0.00030 -3.07052 D43 -0.98282 -0.00007 0.00000 -0.00030 -0.00030 -0.98312 D44 -2.90878 0.00003 0.00000 0.00014 0.00014 -2.90865 D45 -0.82968 0.00003 0.00000 0.00012 0.00012 -0.82957 D46 1.29165 0.00003 0.00000 0.00012 0.00012 1.29178 D47 1.22735 0.00003 0.00000 0.00011 0.00011 1.22746 D48 -2.97674 0.00002 0.00000 0.00009 0.00009 -2.97664 D49 -0.85540 0.00002 0.00000 0.00010 0.00010 -0.85530 D50 -0.85259 0.00003 0.00000 0.00014 0.00014 -0.85245 D51 1.22651 0.00003 0.00000 0.00012 0.00012 1.22663 D52 -2.93534 0.00003 0.00000 0.00013 0.00013 -2.93521 D53 1.23001 -0.00004 0.00000 -0.00017 -0.00017 1.22984 D54 -1.91073 -0.00004 0.00000 -0.00019 -0.00019 -1.91092 D55 -2.96390 -0.00004 0.00000 -0.00020 -0.00020 -2.96409 D56 0.17855 -0.00005 0.00000 -0.00022 -0.00022 0.17833 D57 -0.89243 -0.00006 0.00000 -0.00027 -0.00027 -0.89270 D58 2.25002 -0.00007 0.00000 -0.00029 -0.00029 2.24972 D59 -3.13785 0.00000 0.00000 -0.00002 -0.00002 -3.13788 D60 0.00665 0.00000 0.00000 -0.00002 -0.00002 0.00663 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00293 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14001 0.00000 0.00000 0.00002 0.00002 3.14003 D64 -0.00511 0.00001 0.00000 0.00003 0.00003 -0.00508 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13732 0.00000 0.00000 0.00001 0.00001 3.13732 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00192 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13891 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13975 D81 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D82 0.00107 0.00000 0.00000 -0.00001 -0.00001 0.00107 Item Value Threshold Converged? Maximum Force 0.011229 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029048 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy=-3.643448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369435 0.688550 0.314311 2 6 0 0.447706 -0.184487 0.951612 3 6 0 1.526739 0.093072 1.985346 4 1 0 2.431193 0.435339 1.453961 5 6 0 1.916119 -1.228687 2.691147 6 1 0 2.219410 -1.986798 1.957136 7 1 0 2.747993 -1.089133 3.388250 8 1 0 1.072102 -1.644897 3.255280 9 14 0 1.136871 1.444525 3.300848 10 6 0 -0.406516 0.963583 4.284784 11 1 0 -0.675748 1.741126 5.009277 12 1 0 -1.256985 0.827930 3.607035 13 1 0 -0.274580 0.025491 4.835991 14 6 0 0.892458 3.171051 2.548576 15 1 0 0.912647 3.923757 3.345928 16 1 0 1.684619 3.428018 1.835336 17 1 0 -0.066832 3.268774 2.029407 18 6 0 2.639541 1.557745 4.455743 19 6 0 3.853357 2.105029 3.996000 20 6 0 4.974329 2.196327 4.821781 21 6 0 4.908319 1.741691 6.140465 22 6 0 3.717509 1.197741 6.622701 23 6 0 2.601108 1.108053 5.787908 24 1 0 1.683788 0.681805 6.187430 25 1 0 3.656566 0.843610 7.648951 26 1 0 5.779082 1.812653 6.787375 27 1 0 5.897835 2.623501 4.438404 28 1 0 3.930073 2.471653 2.973588 29 6 0 -1.390534 0.300082 -0.719881 30 1 0 -2.398577 0.629787 -0.432916 31 1 0 -1.175278 0.766395 -1.691419 32 1 0 -1.419474 -0.785237 -0.866770 33 1 0 -0.291505 1.755646 0.519218 34 1 0 0.329974 -1.243065 0.698608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596618 1.519854 0.000000 4 H 3.034210 2.137933 1.103428 0.000000 5 C 3.814302 2.504510 1.548166 2.136566 0.000000 6 H 4.069211 2.719989 2.192361 2.482899 1.097949 7 H 4.725210 3.470866 2.203908 2.483114 1.094277 8 H 4.021480 2.798133 2.199991 3.069082 1.097197 9 Si 3.429265 2.940669 1.925868 2.470773 2.850442 10 C 3.980160 3.627367 3.127728 4.042919 3.569364 11 H 4.821250 4.629771 4.087933 4.898820 4.572886 12 H 3.413093 3.313945 3.304393 4.288650 3.890644 13 H 4.571021 3.956537 3.372758 4.350554 3.312473 14 C 3.570311 3.742690 3.192726 3.324155 4.519502 15 H 4.615301 4.777718 4.111259 4.249069 5.289932 16 H 3.746643 3.919325 3.342049 3.107884 4.740348 17 H 3.112986 3.653957 3.553378 3.820945 4.959551 18 C 5.192388 4.485359 3.080009 3.211527 3.376587 19 C 5.778686 5.109661 3.674758 3.357436 4.070527 20 C 7.151678 6.413797 4.935071 4.572837 5.061914 21 C 7.931448 7.108546 5.605180 5.459490 5.447403 22 C 7.533801 6.690546 5.246411 5.380682 4.958797 23 C 6.241824 5.449546 4.079698 4.389136 3.939479 24 H 6.221680 5.449050 4.246032 4.798447 3.990983 25 H 8.368373 7.497207 6.097204 6.328201 5.648309 26 H 8.998245 8.152807 6.640697 6.445980 6.399321 27 H 7.747957 7.053113 5.614895 5.070755 5.809158 28 H 5.360688 4.823934 3.522823 2.949997 4.222357 29 C 1.504362 2.531368 3.983917 4.398805 4.990612 30 H 2.163151 3.268224 4.641569 5.188911 5.641835 31 H 2.162960 3.244051 4.612251 4.796837 5.722235 32 H 2.160922 2.674655 4.193586 4.658673 4.897102 33 H 1.089382 2.120734 2.867001 3.167023 4.300828 34 H 2.089974 1.094742 2.207533 2.793335 2.546817 6 7 8 9 10 6 H 0.000000 7 H 1.770110 0.000000 8 H 1.765896 1.770640 0.000000 9 Si 3.840759 3.003794 3.090437 0.000000 10 C 4.584559 3.868895 3.170230 1.892479 0.000000 11 H 5.620936 4.728647 4.194835 2.508444 1.096335 12 H 4.767619 4.445543 3.415151 2.490881 1.095921 13 H 4.307796 3.531896 2.665033 2.522402 1.096017 14 C 5.358546 4.721995 4.870837 1.899090 3.094295 15 H 6.210559 5.338479 5.571675 2.489760 3.374058 16 H 5.442524 4.893563 5.303384 2.526262 4.055376 17 H 5.731768 5.362933 5.190770 2.528507 3.242840 18 C 4.356987 2.856093 3.762299 1.898583 3.108169 19 C 4.854874 3.434219 4.727154 2.880763 4.419593 20 C 5.770122 4.219696 5.695288 4.195776 5.546306 21 C 6.215473 4.500585 5.874507 4.730281 5.682999 22 C 5.844064 4.078165 5.139873 4.213704 4.746395 23 C 4.939495 3.256925 4.041139 2.905628 3.365421 24 H 5.030280 3.479104 3.792784 3.035328 2.840569 25 H 6.517161 4.765981 5.672431 5.061222 5.276424 26 H 7.101993 5.400177 6.825395 5.817346 6.726478 27 H 6.398622 4.980761 6.550321 5.034957 6.521025 28 H 4.882349 3.774712 5.019296 2.994006 4.774884 29 C 5.042613 5.994503 5.064526 4.885057 5.143461 30 H 5.821054 6.636504 5.551809 5.206168 5.131902 31 H 5.693499 6.681173 5.944314 5.543340 6.028671 32 H 4.760218 5.963667 4.892674 5.373618 5.533802 33 H 4.730559 5.055953 4.572652 3.142374 3.849685 34 H 2.388933 3.620039 2.692358 3.826993 4.274619 11 12 13 14 15 11 H 0.000000 12 H 1.771453 0.000000 13 H 1.770414 1.766171 0.000000 14 C 3.249462 3.351217 4.060639 0.000000 15 H 3.170743 3.789410 4.338925 1.096698 0.000000 16 H 4.300098 4.307251 4.941617 1.096478 1.767368 17 H 3.403544 3.140556 4.294060 1.095135 1.766807 18 C 3.366180 4.054115 3.314285 3.048335 3.132390 19 C 4.655313 5.281843 4.697863 3.463866 3.518259 20 C 5.671484 6.494413 5.680121 4.772759 4.653969 21 C 5.697490 6.727868 5.613327 5.574216 5.341933 22 C 4.711593 5.828944 4.528054 5.336043 5.102515 23 C 3.427074 4.440671 3.216779 4.203418 4.091743 24 H 2.842114 3.915091 2.468266 4.479265 4.379389 25 H 5.151928 6.362415 4.902650 6.250688 5.960907 26 H 6.695639 7.783989 6.606714 6.609975 6.323173 27 H 6.657062 7.423388 6.708683 5.378202 5.266523 28 H 5.088349 5.478016 5.208777 3.145934 3.369289 29 C 5.950696 4.361039 5.673488 4.912975 5.913245 30 H 5.815556 4.202820 5.712961 5.116466 6.007837 31 H 6.789621 5.299441 6.630783 5.294851 6.301050 32 H 6.439221 4.758533 5.872780 5.715052 6.735001 33 H 4.506494 3.365623 4.650618 2.742887 3.760449 34 H 5.338421 3.907225 4.369515 4.819044 5.834712 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358025 4.017360 0.000000 19 C 3.334995 4.537584 1.408628 0.000000 20 C 4.610652 5.861808 2.448062 1.395288 0.000000 21 C 5.636495 6.632112 2.831869 2.417373 1.396416 22 C 5.659120 6.301488 2.446900 2.782298 2.412484 23 C 4.673865 5.090476 1.406542 2.402711 2.783867 24 H 5.146107 5.200599 2.163209 3.396316 3.871232 25 H 6.660770 7.164104 3.426500 3.869619 3.399887 26 H 6.625460 7.676800 3.918955 3.403774 2.158331 27 H 5.017409 6.465051 3.428209 2.155093 1.087345 28 H 2.693012 4.183555 2.167369 1.088865 2.140583 29 C 5.076385 4.257218 6.679095 7.279819 8.649697 30 H 5.444957 4.297014 7.081153 7.802456 9.188343 31 H 5.263197 4.618993 7.277821 7.708816 9.071061 32 H 5.889676 5.162605 7.091848 7.733234 9.062564 33 H 2.904145 2.149583 4.911866 5.421251 6.814342 34 H 4.994620 4.720717 5.224433 5.873394 7.099296 21 22 23 24 25 21 C 0.000000 22 C 1.395156 0.000000 23 C 2.418474 1.396880 0.000000 24 H 3.394579 2.142819 1.087558 0.000000 25 H 2.156145 1.087342 2.155784 2.460504 0.000000 26 H 1.087086 2.157619 3.405130 4.290709 2.487254 27 H 2.157254 3.399672 3.871195 4.958576 4.301036 28 H 3.393954 3.870925 3.397933 4.310236 4.958261 29 C 9.424338 8.989516 7.677066 7.570213 9.788054 30 H 9.891229 9.354721 7.995264 7.778007 10.100845 31 H 9.964927 9.656604 8.385592 8.381985 10.516425 32 H 9.773826 9.295857 8.002148 7.845010 10.046732 33 H 7.657466 7.323657 6.045302 6.097831 8.200742 34 H 7.712576 7.247606 6.048701 5.972027 7.982963 26 27 28 29 30 26 H 0.000000 27 H 2.487819 0.000000 28 H 4.289299 2.457809 0.000000 29 C 10.490480 9.226402 6.831274 0.000000 30 H 10.972962 9.825228 7.419471 1.098728 0.000000 31 H 11.015794 9.542143 7.122837 1.098940 1.760384 32 H 10.823778 9.659574 7.346655 1.095596 1.774588 33 H 8.726114 7.377067 4.935415 2.204971 2.571745 34 H 8.723719 7.741930 5.651139 2.711745 3.497558 31 32 33 34 31 H 0.000000 32 H 1.774046 0.000000 33 H 2.578098 3.106343 0.000000 34 H 3.466402 2.391774 3.067684 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2652598 0.3019672 0.2979938 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5822175109 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936974954 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011325513 -0.011106455 0.007112539 2 6 -0.011987454 0.011389999 -0.006474786 3 6 0.000477857 -0.001283960 -0.001229677 4 1 -0.000451367 0.001389543 0.000066025 5 6 -0.000113976 -0.000065028 -0.000108626 6 1 0.000005595 -0.000021048 -0.000011071 7 1 -0.000003504 0.000053182 -0.000051867 8 1 0.000021441 0.000020454 -0.000004481 9 14 -0.000156360 0.000091383 -0.000030926 10 6 -0.000024284 -0.000033793 -0.000049829 11 1 0.000067306 -0.000045451 0.000074779 12 1 0.000015882 0.000086105 -0.000001968 13 1 -0.000032783 -0.000060106 -0.000067059 14 6 -0.000002018 -0.000039044 -0.000039017 15 1 0.000038187 -0.000008753 0.000000094 16 1 -0.000019906 -0.000011283 -0.000027425 17 1 -0.000023364 -0.000024939 0.000026664 18 6 -0.000024133 0.000010137 0.000024051 19 6 0.000023146 -0.000055053 -0.000021883 20 6 0.000000609 0.000008075 -0.000000155 21 6 0.000003791 0.000002354 0.000002755 22 6 -0.000004003 -0.000000083 0.000006770 23 6 -0.000030726 0.000062706 0.000032172 24 1 0.000001482 -0.000009339 -0.000003530 25 1 -0.000001007 -0.000002864 0.000000028 26 1 -0.000001859 0.000001439 0.000001584 27 1 -0.000002675 0.000004057 0.000002745 28 1 -0.000001536 0.000003132 -0.000000019 29 6 0.000831277 -0.000564723 0.000720039 30 1 0.000026964 0.000014663 0.000119384 31 1 0.000087367 0.000060340 0.000013156 32 1 -0.000032748 0.000000208 -0.000066987 33 1 0.000459400 -0.000579915 0.000305942 34 1 -0.000472115 0.000714062 -0.000319420 ------------------------------------------------------------------- Cartesian Forces: Max 0.011987454 RMS 0.002477842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019361697 RMS 0.001477784 Search for a local minimum. Step number 168 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847130 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05863 -0.00048 0.00000 -0.00124 -0.00124 2.05740 R4 2.87211 -0.00111 0.00000 -0.00287 -0.00287 2.86924 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92561 -0.00009 0.00000 -0.00022 -0.00022 2.92538 R8 3.63936 -0.00004 0.00000 -0.00010 -0.00010 3.63926 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06788 -0.00003 0.00000 -0.00008 -0.00008 2.06781 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57627 -0.00003 0.00000 -0.00009 -0.00009 3.57618 R13 3.58876 -0.00006 0.00000 -0.00015 -0.00015 3.58861 R14 3.58780 0.00000 0.00000 0.00001 0.00001 3.58781 R15 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R16 2.07099 -0.00002 0.00000 -0.00006 -0.00006 2.07093 R17 2.07117 0.00001 0.00000 0.00003 0.00003 2.07120 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06951 0.00000 0.00000 0.00001 0.00001 2.06952 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65798 0.00001 0.00000 0.00002 0.00002 2.65800 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05766 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63884 0.00001 0.00000 0.00001 0.00001 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07633 R33 2.07670 0.00003 0.00000 0.00008 0.00008 2.07677 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17278 -0.00082 0.00000 -0.00213 -0.00213 2.17066 A2 2.09383 -0.00025 0.00000 -0.00064 -0.00064 2.09319 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25283 -0.00047 0.00000 -0.00122 -0.00122 2.25161 A5 2.03696 -0.00051 0.00000 -0.00131 -0.00131 2.03566 A6 1.99339 0.00098 0.00000 0.00253 0.00253 1.99592 A7 1.88708 0.00007 0.00000 0.00016 0.00016 1.88724 A8 1.90999 0.00003 0.00000 -0.00026 -0.00026 1.90973 A9 2.03647 -0.00025 0.00000 -0.00033 -0.00033 2.03613 A10 1.85273 0.00037 0.00000 -0.00001 -0.00001 1.85272 A11 1.85169 -0.00038 0.00000 -0.00007 -0.00007 1.85162 A12 1.91625 0.00020 0.00000 0.00054 0.00054 1.91678 A13 1.93285 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95276 -0.00009 0.00000 -0.00024 -0.00024 1.95252 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87963 0.00002 0.00000 0.00006 0.00006 1.87969 A17 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86951 A18 1.88139 0.00004 0.00000 0.00010 0.00010 1.88149 A19 1.91974 0.00002 0.00000 0.00004 0.00004 1.91978 A20 1.97517 -0.00006 0.00000 -0.00016 -0.00016 1.97501 A21 1.87248 0.00001 0.00000 0.00003 0.00003 1.87251 A22 1.90925 0.00003 0.00000 0.00007 0.00007 1.90933 A23 1.92236 -0.00002 0.00000 -0.00005 -0.00005 1.92231 A24 1.86357 0.00002 0.00000 0.00006 0.00006 1.86363 A25 1.94295 -0.00001 0.00000 -0.00002 -0.00002 1.94293 A26 1.92070 -0.00004 0.00000 -0.00011 -0.00011 1.92059 A27 1.96148 0.00001 0.00000 0.00003 0.00003 1.96151 A28 1.88167 0.00003 0.00000 0.00007 0.00007 1.88174 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87993 A30 1.87391 0.00001 0.00000 0.00003 0.00003 1.87394 A31 1.91092 0.00000 0.00000 -0.00001 -0.00001 1.91091 A32 1.95816 0.00001 0.00000 0.00003 0.00003 1.95819 A33 1.96238 -0.00005 0.00000 -0.00012 -0.00012 1.96226 A34 1.87422 0.00000 0.00000 0.00000 0.00000 1.87422 A35 1.87502 0.00003 0.00000 0.00007 0.00007 1.87509 A36 1.87922 0.00001 0.00000 0.00004 0.00004 1.87926 A37 2.10209 0.00000 0.00000 -0.00001 -0.00001 2.10208 A38 2.13582 0.00000 0.00000 0.00000 0.00000 2.13582 A39 2.04528 0.00000 0.00000 0.00001 0.00001 2.04529 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 -0.00001 -0.00001 2.12191 A53 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A54 2.07115 0.00000 0.00000 0.00001 0.00001 2.07116 A55 1.94518 -0.00017 0.00000 -0.00044 -0.00044 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88393 0.00002 0.00000 0.00005 0.00005 1.88398 A60 1.88283 0.00001 0.00000 0.00003 0.00003 1.88286 D1 3.11856 -0.00026 0.00000 0.00005 0.00005 3.11861 D2 -0.02149 0.00027 0.00000 -0.00001 -0.00001 -0.02150 D3 0.00808 -0.00026 0.00000 0.00004 0.00004 0.00811 D4 -3.13198 0.00027 0.00000 -0.00003 -0.00003 -3.13200 D5 2.14502 0.00001 0.00000 0.00003 0.00003 2.14505 D6 -2.06546 -0.00004 0.00000 -0.00010 -0.00010 -2.06555 D7 0.03891 -0.00001 0.00000 -0.00002 -0.00002 0.03888 D8 -1.02643 0.00000 0.00000 -0.00001 -0.00001 -1.02644 D9 1.04628 -0.00005 0.00000 -0.00014 -0.00014 1.04614 D10 -3.13255 -0.00002 0.00000 -0.00006 -0.00006 -3.13261 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87618 0.00059 0.00000 0.00006 0.00006 2.87624 D13 0.68766 0.00048 0.00000 -0.00019 -0.00019 0.68747 D14 1.74382 0.00056 0.00000 0.00006 0.00006 1.74388 D15 -0.26692 0.00006 0.00000 0.00012 0.00012 -0.26680 D16 -2.45544 -0.00004 0.00000 -0.00013 -0.00013 -2.45557 D17 0.96448 0.00015 0.00000 0.00010 0.00010 0.96458 D18 3.06165 0.00014 0.00000 0.00007 0.00007 3.06172 D19 -1.11426 0.00013 0.00000 0.00004 0.00004 -1.11422 D20 -1.06814 -0.00015 0.00000 0.00005 0.00005 -1.06809 D21 1.02903 -0.00016 0.00000 0.00001 0.00001 1.02905 D22 3.13631 -0.00017 0.00000 -0.00001 -0.00001 3.13629 D23 -3.06245 0.00000 0.00000 -0.00013 -0.00013 -3.06258 D24 -0.96528 -0.00001 0.00000 -0.00016 -0.00016 -0.96544 D25 1.14199 -0.00002 0.00000 -0.00019 -0.00019 1.14181 D26 1.03966 0.00011 0.00000 -0.00007 -0.00007 1.03959 D27 -1.10160 0.00011 0.00000 -0.00008 -0.00008 -1.10168 D28 3.13059 0.00010 0.00000 -0.00008 -0.00008 3.13051 D29 -3.14069 -0.00024 0.00000 -0.00013 -0.00013 -3.14081 D30 1.00123 -0.00025 0.00000 -0.00013 -0.00013 1.00110 D31 -1.04975 -0.00025 0.00000 -0.00014 -0.00014 -1.04990 D32 -1.14570 0.00009 0.00000 0.00008 0.00008 -1.14562 D33 2.99621 0.00009 0.00000 0.00008 0.00008 2.99629 D34 0.94523 0.00008 0.00000 0.00007 0.00007 0.94530 D35 -3.09534 -0.00004 0.00000 -0.00011 -0.00011 -3.09544 D36 -1.01017 -0.00004 0.00000 -0.00010 -0.00010 -1.01026 D37 1.07723 -0.00004 0.00000 -0.00011 -0.00011 1.07713 D38 -0.91569 -0.00009 0.00000 -0.00023 -0.00023 -0.91592 D39 1.16948 -0.00009 0.00000 -0.00022 -0.00022 1.16926 D40 -3.02630 -0.00009 0.00000 -0.00023 -0.00023 -3.02653 D41 1.12749 -0.00005 0.00000 -0.00014 -0.00014 1.12735 D42 -3.07052 -0.00005 0.00000 -0.00013 -0.00013 -3.07065 D43 -0.98312 -0.00005 0.00000 -0.00014 -0.00014 -0.98326 D44 -2.90865 0.00002 0.00000 0.00005 0.00005 -2.90859 D45 -0.82957 0.00003 0.00000 0.00007 0.00007 -0.82950 D46 1.29178 0.00002 0.00000 0.00005 0.00005 1.29182 D47 1.22746 0.00002 0.00000 0.00006 0.00006 1.22753 D48 -2.97664 0.00003 0.00000 0.00008 0.00008 -2.97656 D49 -0.85530 0.00002 0.00000 0.00006 0.00006 -0.85524 D50 -0.85245 0.00002 0.00000 0.00004 0.00004 -0.85241 D51 1.22663 0.00002 0.00000 0.00006 0.00006 1.22669 D52 -2.93521 0.00001 0.00000 0.00004 0.00004 -2.93518 D53 1.22984 -0.00007 0.00000 -0.00018 -0.00018 1.22965 D54 -1.91092 -0.00008 0.00000 -0.00020 -0.00020 -1.91112 D55 -2.96409 -0.00006 0.00000 -0.00015 -0.00015 -2.96424 D56 0.17833 -0.00006 0.00000 -0.00016 -0.00016 0.17818 D57 -0.89270 -0.00002 0.00000 -0.00005 -0.00005 -0.89275 D58 2.24972 -0.00002 0.00000 -0.00006 -0.00006 2.24967 D59 -3.13788 -0.00001 0.00000 -0.00001 -0.00001 -3.13789 D60 0.00663 0.00000 0.00000 -0.00001 -0.00001 0.00662 D61 0.00293 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14003 0.00001 0.00000 0.00001 0.00001 3.14004 D64 -0.00508 0.00001 0.00000 0.00002 0.00002 -0.00506 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13732 0.00000 0.00000 0.00001 0.00001 3.13733 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00113 0.00000 0.00000 0.00000 0.00000 0.00112 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D81 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D82 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 Item Value Threshold Converged? Maximum Force 0.019362 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028870 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.214389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356665 0.680640 0.326937 2 6 0 0.443713 -0.177994 0.949194 3 6 0 1.522577 0.097101 1.981529 4 1 0 2.426993 0.439572 1.450134 5 6 0 1.911361 -1.226034 2.684814 6 1 0 2.213678 -1.983210 1.949392 7 1 0 2.743749 -1.088028 3.381546 8 1 0 1.067420 -1.642542 3.248780 9 14 0 1.134079 1.447196 3.298749 10 6 0 -0.409179 0.966126 4.282732 11 1 0 -0.677532 1.742966 5.008313 12 1 0 -1.259944 0.831944 3.605112 13 1 0 -0.277699 0.027242 4.832727 14 6 0 0.890527 3.174586 2.548376 15 1 0 0.911544 3.926448 3.346491 16 1 0 1.682557 3.431774 1.835059 17 1 0 -0.068937 3.273357 2.029719 18 6 0 2.637235 1.558128 4.453240 19 6 0 3.851297 2.105007 3.993624 20 6 0 4.972625 2.194656 4.819107 21 6 0 4.906744 1.738722 6.137357 22 6 0 3.715701 1.195136 6.619462 23 6 0 2.598937 1.107101 5.784970 24 1 0 1.681448 0.681105 6.184374 25 1 0 3.654864 0.840004 7.645373 26 1 0 5.777785 1.808397 6.784032 27 1 0 5.896305 2.621553 4.435841 28 1 0 3.927921 2.472619 2.971556 29 6 0 -1.377454 0.293376 -0.705962 30 1 0 -2.385144 0.623111 -0.417730 31 1 0 -1.162508 0.760706 -1.677124 32 1 0 -1.406835 -0.791789 -0.854007 33 1 0 -0.276429 1.746385 0.534496 34 1 0 0.323138 -1.234735 0.693203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570942 1.518335 0.000000 4 H 3.011384 2.136756 1.103465 0.000000 5 C 3.786678 2.502949 1.548047 2.136482 0.000000 6 H 4.041673 2.718819 2.192338 2.482868 1.097978 7 H 4.698020 3.469102 2.203598 2.482791 1.094236 8 H 3.995293 2.796786 2.199875 3.069001 1.097167 9 Si 3.411978 2.939091 1.925813 2.470690 2.850832 10 C 3.966431 3.626143 3.127686 4.042863 3.569848 11 H 4.811109 4.628577 4.087881 4.898729 4.573399 12 H 3.403709 3.313053 3.304306 4.288518 3.890938 13 H 4.553604 3.955299 3.372714 4.350553 3.313038 14 C 3.565115 3.741232 3.192447 3.323728 4.519533 15 H 4.611001 4.776227 4.111007 4.248654 5.290134 16 H 3.741870 3.917896 3.341719 3.107350 4.740212 17 H 3.115194 3.652693 3.553005 3.820461 4.959360 18 C 5.172987 4.483748 3.080003 3.211544 3.377245 19 C 5.760239 5.108060 3.674663 3.357329 4.070893 20 C 7.132543 6.412233 4.935019 4.572805 5.062377 21 C 7.911004 7.107002 5.605213 5.459581 5.448133 22 C 7.512972 6.689046 5.246513 5.380856 4.959755 23 C 6.221541 5.448044 4.079805 4.389301 3.940463 24 H 6.201892 5.447674 4.246199 4.798667 3.992112 25 H 8.347291 7.495774 6.097350 6.328428 5.649378 26 H 8.977605 8.151283 6.640735 6.446081 6.400047 27 H 7.729804 7.051591 5.614802 5.070663 5.809458 28 H 5.344424 4.822385 3.522630 2.949710 4.222413 29 C 1.502952 2.505669 3.958701 4.375379 4.962083 30 H 2.161612 3.242327 4.615562 5.165197 5.612938 31 H 2.161493 3.218485 4.586479 4.771518 5.694059 32 H 2.159984 2.655711 4.172750 4.639347 4.870548 33 H 1.088729 2.096143 2.837334 3.139211 4.271483 34 H 2.065174 1.093970 2.207311 2.793287 2.547360 6 7 8 9 10 6 H 0.000000 7 H 1.770140 0.000000 8 H 1.765892 1.770648 0.000000 9 Si 3.841091 3.004206 3.090861 0.000000 10 C 4.585023 3.869450 3.170891 1.892431 0.000000 11 H 5.621430 4.729277 4.195531 2.508391 1.096340 12 H 4.767866 4.445878 3.415652 2.490731 1.095890 13 H 4.308422 3.532549 2.665785 2.522395 1.096031 14 C 5.358392 4.722127 4.870993 1.899013 3.094272 15 H 6.210595 5.338836 5.572028 2.489677 3.374071 16 H 5.442169 4.893502 5.303365 2.526215 4.055352 17 H 5.731342 5.362865 5.190711 2.528349 3.242707 18 C 4.357721 2.856924 3.762889 1.898587 3.108082 19 C 4.855327 3.434643 4.727461 2.880770 4.419534 20 C 5.770755 4.220246 5.695669 4.195786 5.546242 21 C 6.216465 4.501506 5.875137 4.730294 5.682920 22 C 5.845299 4.079415 5.140750 4.213721 4.746303 23 C 4.940658 3.258221 4.042071 2.905644 3.365316 24 H 5.031592 3.480540 3.793952 3.035348 2.840457 25 H 6.518570 4.767353 5.673441 5.061243 5.276335 26 H 7.103020 5.401070 6.826018 5.817359 6.726399 27 H 6.399064 4.981078 6.550554 5.034967 6.520967 28 H 4.882403 3.774727 5.019350 2.994010 4.774844 29 C 5.012980 5.966600 5.036385 4.865882 5.126131 30 H 5.791833 6.608180 5.522380 5.184232 5.110425 31 H 5.663861 6.653331 5.917154 5.523123 6.010789 32 H 4.731452 5.937594 4.866064 5.358607 5.520115 33 H 4.702387 5.026040 4.545118 3.117714 3.830888 34 H 2.390055 3.620507 2.692812 3.826127 4.273733 11 12 13 14 15 11 H 0.000000 12 H 1.771479 0.000000 13 H 1.770425 1.766179 0.000000 14 C 3.249559 3.350998 4.060638 0.000000 15 H 3.170868 3.789221 4.339009 1.096688 0.000000 16 H 4.300189 4.307030 4.941604 1.096484 1.767369 17 H 3.403602 3.140200 4.293914 1.095141 1.766850 18 C 3.365999 4.053969 3.314282 3.048348 3.132385 19 C 4.655207 5.281705 4.697852 3.463942 3.518320 20 C 5.671340 6.494281 5.680121 4.772840 4.654039 21 C 5.697271 6.727745 5.613348 5.574269 5.341975 22 C 4.711307 5.828830 4.528095 5.336063 5.102519 23 C 3.426772 4.440546 3.216815 4.203414 4.091721 24 H 2.841734 3.914988 2.468348 4.479227 4.379335 25 H 5.151609 6.362320 4.902715 6.250696 5.960900 26 H 6.695414 7.783869 6.606739 6.610033 6.323221 27 H 6.656949 7.423255 6.708673 5.378306 5.266620 28 H 5.088317 5.477878 5.208749 3.146045 3.369381 29 C 5.936678 4.346173 5.653084 4.902635 5.904329 30 H 5.797582 4.182457 5.688908 5.102728 5.995794 31 H 6.774592 5.283615 6.610523 5.281725 6.289699 32 H 6.428348 4.747823 5.855313 5.708433 6.729102 33 H 4.491763 3.351445 4.629281 2.730799 3.751170 34 H 5.337435 3.905960 4.369125 4.817230 5.833006 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358099 4.017316 0.000000 19 C 3.335138 4.537642 1.408641 0.000000 20 C 4.610808 5.861880 2.448075 1.395291 0.000000 21 C 5.636628 6.632134 2.831879 2.417380 1.396423 22 C 5.659218 6.301447 2.446911 2.782316 2.412505 23 C 4.673933 5.090395 1.406555 2.402736 2.783894 24 H 5.146136 5.200459 2.163221 3.396340 3.871258 25 H 6.660857 7.164040 3.426512 3.869637 3.399905 26 H 6.625601 7.676833 3.918964 3.403779 2.158335 27 H 5.017590 6.465168 3.428223 2.155095 1.087345 28 H 2.693188 4.183672 2.167383 1.088867 2.140588 29 C 5.066557 4.251642 6.658430 7.260024 8.629297 30 H 5.432295 4.287030 7.058675 7.781340 9.166841 31 H 5.250183 4.609772 7.256396 7.687832 9.049700 32 H 5.883357 5.160548 7.074141 7.716145 9.044367 33 H 2.893030 2.147182 4.886863 5.397434 6.790538 34 H 4.992810 4.718357 5.224271 5.873207 7.099403 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418491 1.396886 0.000000 24 H 3.394599 2.142829 1.087558 0.000000 25 H 2.156157 1.087342 2.155789 2.460516 0.000000 26 H 1.087086 2.157629 3.405146 4.290729 2.487265 27 H 2.157261 3.399691 3.871221 4.958601 4.301054 28 H 3.393964 3.870946 3.397960 4.310262 4.958282 29 C 9.402722 8.967455 7.655457 7.548771 9.765645 30 H 9.868403 9.331109 7.971749 7.754244 10.076823 31 H 9.942758 9.634262 8.363689 8.360476 10.493918 32 H 9.754175 9.275828 7.982981 7.825963 10.026116 33 H 7.632653 7.298479 6.020290 6.073650 8.175645 34 H 7.712957 7.248055 6.048929 5.972303 7.983584 26 27 28 29 30 26 H 0.000000 27 H 2.487824 0.000000 28 H 4.289308 2.457814 0.000000 29 C 10.468655 9.206852 6.813240 0.000000 30 H 10.950054 9.804761 7.400184 1.098746 0.000000 31 H 10.993474 9.521446 7.103051 1.098980 1.760638 32 H 10.803673 9.642056 7.331501 1.095610 1.774646 33 H 8.701383 7.354527 4.913577 2.205046 2.571995 34 H 8.724220 7.741995 5.650648 2.680447 3.467067 31 32 33 34 31 H 0.000000 32 H 1.774108 0.000000 33 H 2.578364 3.106136 0.000000 34 H 3.436186 2.362809 3.044954 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2660314 0.3029253 0.2989451 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6728483575 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000288 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937200908 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005052123 0.006683765 -0.005742574 2 6 0.004404671 -0.006530157 0.006365873 3 6 0.001529932 -0.001709232 -0.000347054 4 1 -0.000463610 0.001323752 0.000091673 5 6 0.000113176 0.000052802 0.000058456 6 1 -0.000014120 0.000010062 -0.000000680 7 1 0.000017102 -0.000031852 0.000013778 8 1 -0.000001096 -0.000004089 0.000011919 9 14 0.000061398 -0.000051719 0.000026044 10 6 -0.000013212 -0.000020175 -0.000030783 11 1 0.000046693 -0.000051377 0.000064243 12 1 -0.000044665 0.000088337 0.000016503 13 1 -0.000029823 -0.000051805 -0.000085471 14 6 -0.000025075 0.000006644 -0.000004502 15 1 0.000033030 0.000009826 -0.000002482 16 1 -0.000026075 -0.000016966 -0.000025033 17 1 -0.000015933 0.000030967 0.000036782 18 6 -0.000028955 0.000025878 0.000037463 19 6 0.000013317 -0.000053849 -0.000013335 20 6 -0.000005024 0.000003511 0.000004619 21 6 -0.000005145 -0.000000294 0.000001051 22 6 -0.000000007 0.000001745 -0.000001726 23 6 -0.000020612 0.000072101 0.000019293 24 1 0.000001450 -0.000009767 -0.000002460 25 1 -0.000000371 -0.000003127 0.000000263 26 1 -0.000001962 0.000001374 0.000002111 27 1 -0.000002173 0.000003765 0.000002911 28 1 -0.000001517 0.000000944 0.000002545 29 6 -0.000486076 0.000328108 -0.000412469 30 1 -0.000018975 -0.000038867 -0.000055560 31 1 -0.000067009 -0.000005414 -0.000000248 32 1 0.000046477 0.000003748 0.000011408 33 1 -0.000235676 0.000342707 -0.000207364 34 1 0.000291988 -0.000411347 0.000164806 ------------------------------------------------------------------- Cartesian Forces: Max 0.006683765 RMS 0.001449144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011228744 RMS 0.000863667 Search for a local minimum. Step number 169 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845473 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05740 0.00028 0.00000 0.00124 0.00124 2.05864 R4 2.86924 0.00065 0.00000 0.00287 0.00287 2.87211 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92538 0.00005 0.00000 0.00022 0.00022 2.92560 R8 3.63926 0.00002 0.00000 0.00011 0.00011 3.63936 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06781 0.00002 0.00000 0.00008 0.00008 2.06788 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57618 0.00002 0.00000 0.00009 0.00009 3.57626 R13 3.58861 0.00003 0.00000 0.00015 0.00015 3.58877 R14 3.58781 0.00000 0.00000 -0.00001 -0.00001 3.58780 R15 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R16 2.07093 0.00001 0.00000 0.00006 0.00006 2.07099 R17 2.07120 -0.00001 0.00000 -0.00002 -0.00002 2.07117 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06952 0.00000 0.00000 -0.00001 -0.00001 2.06951 R21 2.66195 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65800 -0.00001 0.00000 -0.00003 -0.00003 2.65798 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07677 -0.00002 0.00000 -0.00008 -0.00008 2.07669 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17066 0.00048 0.00000 0.00213 0.00213 2.17279 A2 2.09319 0.00014 0.00000 0.00064 0.00064 2.09383 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25161 0.00027 0.00000 0.00121 0.00121 2.25282 A5 2.03566 0.00029 0.00000 0.00131 0.00131 2.03697 A6 1.99592 -0.00057 0.00000 -0.00252 -0.00252 1.99340 A7 1.88724 -0.00003 0.00000 -0.00017 -0.00017 1.88707 A8 1.90973 0.00019 0.00000 0.00027 0.00027 1.91000 A9 2.03613 -0.00005 0.00000 0.00031 0.00031 2.03644 A10 1.85272 0.00038 0.00000 0.00002 0.00002 1.85274 A11 1.85162 -0.00033 0.00000 0.00006 0.00006 1.85168 A12 1.91678 -0.00013 0.00000 -0.00051 -0.00051 1.91627 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93285 A14 1.95252 0.00005 0.00000 0.00024 0.00024 1.95276 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87969 -0.00001 0.00000 -0.00006 -0.00006 1.87963 A17 1.86951 0.00000 0.00000 0.00000 0.00000 1.86951 A18 1.88149 -0.00002 0.00000 -0.00010 -0.00010 1.88139 A19 1.91978 -0.00001 0.00000 -0.00002 -0.00002 1.91975 A20 1.97501 0.00003 0.00000 0.00012 0.00012 1.97514 A21 1.87251 -0.00001 0.00000 -0.00002 -0.00002 1.87249 A22 1.90933 -0.00001 0.00000 -0.00005 -0.00005 1.90928 A23 1.92231 0.00001 0.00000 0.00003 0.00003 1.92234 A24 1.86363 -0.00001 0.00000 -0.00006 -0.00006 1.86357 A25 1.94293 0.00001 0.00000 0.00003 0.00003 1.94296 A26 1.92059 0.00003 0.00000 0.00012 0.00012 1.92071 A27 1.96151 -0.00001 0.00000 -0.00005 -0.00005 1.96146 A28 1.88174 -0.00002 0.00000 -0.00007 -0.00007 1.88167 A29 1.87993 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87394 -0.00001 0.00000 -0.00003 -0.00003 1.87391 A31 1.91091 0.00001 0.00000 0.00002 0.00002 1.91094 A32 1.95819 -0.00001 0.00000 -0.00004 -0.00004 1.95814 A33 1.96226 0.00003 0.00000 0.00012 0.00012 1.96238 A34 1.87422 0.00000 0.00000 -0.00001 -0.00001 1.87421 A35 1.87509 -0.00002 0.00000 -0.00007 -0.00007 1.87502 A36 1.87926 -0.00001 0.00000 -0.00004 -0.00004 1.87922 A37 2.10208 0.00000 0.00000 0.00001 0.00001 2.10209 A38 2.13582 0.00000 0.00000 -0.00001 -0.00001 2.13581 A39 2.04529 0.00000 0.00000 0.00000 0.00000 2.04528 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 0.00001 0.00001 2.12192 A53 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A54 2.07116 0.00000 0.00000 0.00000 0.00000 2.07115 A55 1.94474 0.00010 0.00000 0.00044 0.00044 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88398 -0.00001 0.00000 -0.00005 -0.00005 1.88393 A60 1.88286 -0.00001 0.00000 -0.00003 -0.00003 1.88283 D1 3.11861 -0.00029 0.00000 -0.00005 -0.00005 3.11856 D2 -0.02150 0.00029 0.00000 0.00004 0.00004 -0.02147 D3 0.00811 -0.00029 0.00000 -0.00006 -0.00006 0.00805 D4 -3.13200 0.00028 0.00000 0.00003 0.00003 -3.13197 D5 2.14505 -0.00004 0.00000 -0.00018 -0.00018 2.14487 D6 -2.06555 -0.00001 0.00000 -0.00005 -0.00005 -2.06561 D7 0.03888 -0.00003 0.00000 -0.00012 -0.00012 0.03876 D8 -1.02644 -0.00003 0.00000 -0.00012 -0.00012 -1.02656 D9 1.04614 0.00000 0.00000 0.00001 0.00001 1.04614 D10 -3.13261 -0.00002 0.00000 -0.00007 -0.00007 -3.13268 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87624 0.00054 0.00000 -0.00007 -0.00007 2.87616 D13 0.68747 0.00059 0.00000 0.00015 0.00015 0.68763 D14 1.74388 0.00052 0.00000 -0.00009 -0.00009 1.74379 D15 -0.26680 -0.00002 0.00000 -0.00016 -0.00016 -0.26696 D16 -2.45557 0.00003 0.00000 0.00006 0.00006 -2.45550 D17 0.96458 0.00008 0.00000 -0.00015 -0.00015 0.96443 D18 3.06172 0.00009 0.00000 -0.00011 -0.00011 3.06161 D19 -1.11422 0.00009 0.00000 -0.00009 -0.00009 -1.11431 D20 -1.06809 -0.00018 0.00000 -0.00010 -0.00010 -1.06819 D21 1.02905 -0.00018 0.00000 -0.00006 -0.00006 1.02899 D22 3.13629 -0.00017 0.00000 -0.00004 -0.00004 3.13626 D23 -3.06258 0.00007 0.00000 0.00007 0.00007 -3.06251 D24 -0.96544 0.00007 0.00000 0.00010 0.00010 -0.96534 D25 1.14181 0.00008 0.00000 0.00013 0.00013 1.14194 D26 1.03959 0.00011 0.00000 -0.00010 -0.00010 1.03950 D27 -1.10168 0.00011 0.00000 -0.00010 -0.00010 -1.10179 D28 3.13051 0.00012 0.00000 -0.00009 -0.00009 3.13042 D29 -3.14081 -0.00021 0.00000 -0.00008 -0.00008 -3.14089 D30 1.00110 -0.00021 0.00000 -0.00008 -0.00008 1.00102 D31 -1.04990 -0.00021 0.00000 -0.00007 -0.00007 -1.04996 D32 -1.14562 0.00000 0.00000 -0.00026 -0.00026 -1.14589 D33 2.99629 0.00000 0.00000 -0.00027 -0.00027 2.99602 D34 0.94530 0.00000 0.00000 -0.00026 -0.00026 0.94504 D35 -3.09544 -0.00007 0.00000 -0.00033 -0.00033 -3.09577 D36 -1.01026 -0.00007 0.00000 -0.00033 -0.00033 -1.01059 D37 1.07713 -0.00007 0.00000 -0.00032 -0.00032 1.07681 D38 -0.91592 -0.00005 0.00000 -0.00022 -0.00022 -0.91614 D39 1.16926 -0.00005 0.00000 -0.00022 -0.00022 1.16904 D40 -3.02653 -0.00005 0.00000 -0.00021 -0.00021 -3.02675 D41 1.12735 -0.00007 0.00000 -0.00030 -0.00030 1.12705 D42 -3.07065 -0.00007 0.00000 -0.00030 -0.00030 -3.07095 D43 -0.98326 -0.00007 0.00000 -0.00030 -0.00030 -0.98356 D44 -2.90859 0.00003 0.00000 0.00013 0.00013 -2.90846 D45 -0.82950 0.00003 0.00000 0.00011 0.00011 -0.82938 D46 1.29182 0.00003 0.00000 0.00012 0.00012 1.29195 D47 1.22753 0.00003 0.00000 0.00011 0.00011 1.22764 D48 -2.97656 0.00002 0.00000 0.00009 0.00009 -2.97647 D49 -0.85524 0.00002 0.00000 0.00010 0.00010 -0.85514 D50 -0.85241 0.00003 0.00000 0.00014 0.00014 -0.85227 D51 1.22669 0.00003 0.00000 0.00012 0.00012 1.22681 D52 -2.93518 0.00003 0.00000 0.00013 0.00013 -2.93505 D53 1.22965 -0.00004 0.00000 -0.00017 -0.00017 1.22948 D54 -1.91112 -0.00004 0.00000 -0.00019 -0.00019 -1.91131 D55 -2.96424 -0.00004 0.00000 -0.00019 -0.00019 -2.96443 D56 0.17818 -0.00005 0.00000 -0.00022 -0.00022 0.17796 D57 -0.89275 -0.00006 0.00000 -0.00027 -0.00027 -0.89302 D58 2.24967 -0.00007 0.00000 -0.00029 -0.00029 2.24937 D59 -3.13789 0.00000 0.00000 -0.00002 -0.00002 -3.13791 D60 0.00662 0.00000 0.00000 -0.00002 -0.00002 0.00660 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14004 0.00000 0.00000 0.00002 0.00002 3.14006 D64 -0.00506 0.00001 0.00000 0.00003 0.00003 -0.00503 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13733 0.00000 0.00000 0.00001 0.00001 3.13734 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14127 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 D81 3.13918 0.00000 0.00000 0.00000 0.00000 3.13919 D82 0.00107 0.00000 0.00000 -0.00001 -0.00001 0.00106 Item Value Threshold Converged? Maximum Force 0.011229 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029048 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-3.639513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369595 0.688513 0.314426 2 6 0 0.447734 -0.184458 0.951576 3 6 0 1.526840 0.093183 1.985212 4 1 0 2.431183 0.435612 1.453742 5 6 0 1.916476 -1.228556 2.690903 6 1 0 2.219743 -1.986606 1.956818 7 1 0 2.748436 -1.088932 3.387888 8 1 0 1.072591 -1.644885 3.255146 9 14 0 1.136905 1.444544 3.300790 10 6 0 -0.406503 0.963537 4.284658 11 1 0 -0.675513 1.740835 5.009498 12 1 0 -1.257061 0.828336 3.606933 13 1 0 -0.274702 0.025190 4.835467 14 6 0 0.892525 3.171096 2.548560 15 1 0 0.912861 3.923807 3.345905 16 1 0 1.684632 3.427995 1.835234 17 1 0 -0.066811 3.268892 2.029490 18 6 0 2.639520 1.557717 4.455755 19 6 0 3.853478 2.104661 3.995980 20 6 0 4.974397 2.195948 4.821833 21 6 0 4.908190 1.741644 6.140622 22 6 0 3.717237 1.198035 6.622889 23 6 0 2.600890 1.108355 5.788024 24 1 0 1.683457 0.682364 6.187563 25 1 0 3.656143 0.844160 7.649219 26 1 0 5.778912 1.812598 6.787587 27 1 0 5.898017 2.622854 4.438430 28 1 0 3.930348 2.471024 2.973484 29 6 0 -1.390753 0.299986 -0.719685 30 1 0 -2.398833 0.629399 -0.432514 31 1 0 -1.175750 0.766523 -1.691171 32 1 0 -1.419457 -0.785314 -0.866761 33 1 0 -0.291801 1.755604 0.519420 34 1 0 0.330138 -1.243032 0.698491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596615 1.519855 0.000000 4 H 3.034198 2.137927 1.103429 0.000000 5 C 3.814304 2.504516 1.548163 2.136574 0.000000 6 H 4.069199 2.719975 2.192360 2.482928 1.097949 7 H 4.725208 3.470867 2.203903 2.483104 1.094276 8 H 4.021503 2.798165 2.199989 3.069087 1.097197 9 Si 3.429211 2.940648 1.925869 2.470766 2.850466 10 C 3.979917 3.627264 3.127744 4.042926 3.569531 11 H 4.821272 4.629812 4.087960 4.898833 4.572917 12 H 3.412880 3.314061 3.304623 4.288777 3.891176 13 H 4.570428 3.956068 3.372555 4.350439 3.312445 14 C 3.570367 3.742719 3.192690 3.323998 4.519477 15 H 4.615374 4.777760 4.111220 4.248892 5.289906 16 H 3.746660 3.919259 3.341910 3.107608 4.740189 17 H 3.113113 3.654077 3.553422 3.820855 4.959630 18 C 5.192388 4.485351 3.080017 3.211636 3.376509 19 C 5.778724 5.109555 3.674571 3.357323 4.070078 20 C 7.151736 6.413728 4.934946 4.572828 5.061519 21 C 7.931497 7.108568 5.605210 5.459682 5.447293 22 C 7.533824 6.690645 5.246578 5.381013 4.958992 23 C 6.241820 5.449649 4.079894 4.389462 3.939763 24 H 6.221639 5.449216 4.246342 4.798859 3.991560 25 H 8.368392 7.497357 6.097448 6.328615 5.648672 26 H 8.998306 8.152835 6.640731 6.446184 6.399207 27 H 7.748034 7.052995 5.614686 5.070633 5.808604 28 H 5.360732 4.823723 3.522451 2.949578 4.221661 29 C 1.504362 2.531370 3.983916 4.398793 4.990623 30 H 2.163151 3.268181 4.641534 5.188889 5.641774 31 H 2.162959 3.244099 4.612285 4.796869 5.722305 32 H 2.160921 2.674655 4.193587 4.658629 4.897130 33 H 1.089383 2.120733 2.866992 3.167014 4.300818 34 H 2.089976 1.094742 2.207536 2.793321 2.546837 6 7 8 9 10 6 H 0.000000 7 H 1.770112 0.000000 8 H 1.765895 1.770638 0.000000 9 Si 3.840779 3.003850 3.090436 0.000000 10 C 4.584686 3.869168 3.170407 1.892478 0.000000 11 H 5.620958 4.728702 4.194844 2.508451 1.096335 12 H 4.768117 4.446111 3.415825 2.490885 1.095920 13 H 4.307691 3.532154 2.664914 2.522386 1.096018 14 C 5.358503 4.721939 4.870869 1.899093 3.094322 15 H 6.210513 5.338412 5.571722 2.489774 3.374193 16 H 5.442337 4.893367 5.303288 2.526250 4.055377 17 H 5.731829 5.362973 5.190922 2.528513 3.242813 18 C 4.356963 2.856038 3.762100 1.898581 3.108148 19 C 4.854455 3.433646 4.726654 2.880766 4.419608 20 C 5.769765 4.219187 5.694787 4.195776 5.546303 21 C 6.215450 4.500472 5.874212 4.730276 5.682958 22 C 5.844369 4.078483 5.139848 4.213695 4.746319 23 C 4.939858 3.257375 4.041225 2.905617 3.365337 24 H 5.030926 3.479922 3.793194 3.035309 2.840429 25 H 6.517662 4.766521 5.672563 5.061212 5.276326 26 H 7.101970 5.400057 6.825085 5.817341 6.726434 27 H 6.398064 4.980046 6.549694 5.034961 6.521039 28 H 4.881623 3.773848 5.018647 2.994014 4.774932 29 C 5.042603 5.994509 5.064570 4.885006 5.143200 30 H 5.820964 6.636453 5.551756 5.206098 5.131544 31 H 5.693585 6.681226 5.944408 5.543262 6.028357 32 H 4.760197 5.963686 4.892779 5.373614 5.533685 33 H 4.730549 5.055940 4.572646 3.142288 3.849357 34 H 2.388910 3.620050 2.692435 3.826996 4.274597 11 12 13 14 15 11 H 0.000000 12 H 1.771452 0.000000 13 H 1.770416 1.766174 0.000000 14 C 3.249708 3.351030 4.060676 0.000000 15 H 3.171094 3.789279 4.339160 1.096697 0.000000 16 H 4.300319 4.307053 4.941606 1.096478 1.767367 17 H 3.403810 3.140276 4.293987 1.095136 1.766810 18 C 3.365948 4.054115 3.314440 3.048340 3.132331 19 C 4.655249 5.281853 4.697958 3.464036 3.518397 20 C 5.671316 6.494415 5.680266 4.772878 4.654024 21 C 5.697120 6.727855 5.613556 5.574209 5.341809 22 C 4.711042 5.828921 4.528357 5.335928 5.102253 23 C 3.426506 4.440648 3.217085 4.203277 4.091474 24 H 2.841291 3.915049 2.468690 4.479029 4.379017 25 H 5.151252 6.362382 4.903005 6.250515 5.960565 26 H 6.695248 7.783974 6.606954 6.609965 6.323040 27 H 6.656979 7.423397 6.708797 5.378394 5.266675 28 H 5.088466 5.478038 5.208793 3.146273 3.369645 29 C 5.950727 4.360809 5.672812 4.913050 5.913352 30 H 5.815549 4.202422 5.712147 5.116646 6.008068 31 H 6.789586 5.299088 6.630118 5.294814 6.301021 32 H 6.439355 4.758590 5.872204 5.715143 6.735137 33 H 4.506468 3.365159 4.650042 2.742929 3.760496 34 H 5.338499 3.907531 4.369072 4.819083 5.834774 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358107 4.017351 0.000000 19 C 3.335255 4.537750 1.408628 0.000000 20 C 4.610886 5.861925 2.448061 1.395288 0.000000 21 C 5.636619 6.632083 2.831866 2.417373 1.396417 22 C 5.659139 6.301332 2.446899 2.782299 2.412486 23 C 4.673843 5.090297 1.406541 2.402712 2.783868 24 H 5.145995 5.200301 2.163206 3.396315 3.871233 25 H 6.660742 7.163872 3.426499 3.869620 3.399888 26 H 6.625590 7.676767 3.918952 3.403773 2.158331 27 H 5.017718 6.465255 3.428209 2.155093 1.087345 28 H 2.693446 4.183898 2.167370 1.088865 2.140583 29 C 5.076421 4.257369 6.679085 7.279856 8.649754 30 H 5.445136 4.297291 7.081099 7.802521 9.188404 31 H 5.263150 4.618973 7.277842 7.708919 9.071207 32 H 5.889662 5.162800 7.091846 7.733178 9.062527 33 H 2.904229 2.149645 4.911877 5.421406 6.814507 34 H 4.994531 4.720867 5.224412 5.873193 7.099132 21 22 23 24 25 21 C 0.000000 22 C 1.395156 0.000000 23 C 2.418473 1.396880 0.000000 24 H 3.394581 2.142822 1.087558 0.000000 25 H 2.156145 1.087342 2.155784 2.460510 0.000000 26 H 1.087086 2.157618 3.405130 4.290712 2.487253 27 H 2.157254 3.399672 3.871196 4.958577 4.301036 28 H 3.393955 3.870927 3.397935 4.310235 4.958263 29 C 9.424377 8.989519 7.677041 7.570143 9.788046 30 H 9.891197 9.354591 7.995106 7.777745 10.100657 31 H 9.965047 9.656662 8.385596 8.381921 10.516468 32 H 9.773845 9.295922 8.002208 7.845103 10.046831 33 H 7.657546 7.323633 6.045228 6.097650 8.200672 34 H 7.712564 7.247740 6.048857 5.972314 7.983189 26 27 28 29 30 26 H 0.000000 27 H 2.487818 0.000000 28 H 4.289300 2.457811 0.000000 29 C 10.490531 9.226486 6.831327 0.000000 30 H 10.972937 9.825359 7.419632 1.098729 0.000000 31 H 11.015940 9.542335 7.122961 1.098939 1.760384 32 H 10.823803 9.659507 7.346539 1.095596 1.774587 33 H 8.726209 7.377303 4.935666 2.204972 2.571789 34 H 8.723709 7.741672 5.650780 2.711752 3.497493 31 32 33 34 31 H 0.000000 32 H 1.774047 0.000000 33 H 2.578053 3.106343 0.000000 34 H 3.466482 2.391779 3.067685 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2653124 0.3019665 0.2979938 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5836768046 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936975406 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011327025 -0.011105713 0.007111622 2 6 -0.011987773 0.011389227 -0.006475000 3 6 0.000476183 -0.001282347 -0.001229446 4 1 -0.000450937 0.001388147 0.000066332 5 6 -0.000114239 -0.000065142 -0.000108667 6 1 0.000005746 -0.000020990 -0.000011094 7 1 -0.000003551 0.000053214 -0.000051812 8 1 0.000021433 0.000020390 -0.000004595 9 14 -0.000156149 0.000091186 -0.000030933 10 6 -0.000024074 -0.000033595 -0.000049384 11 1 0.000066823 -0.000045165 0.000074204 12 1 0.000016112 0.000085288 -0.000001980 13 1 -0.000032523 -0.000059689 -0.000066445 14 6 -0.000002031 -0.000039005 -0.000038897 15 1 0.000037646 -0.000008820 0.000000182 16 1 -0.000019673 -0.000011061 -0.000027024 17 1 -0.000023171 -0.000025066 0.000026318 18 6 -0.000023936 0.000010293 0.000023786 19 6 0.000022978 -0.000054593 -0.000021720 20 6 0.000000623 0.000008061 -0.000000171 21 6 0.000003793 0.000002381 0.000002758 22 6 -0.000003995 -0.000000131 0.000006750 23 6 -0.000030445 0.000061909 0.000031883 24 1 0.000001462 -0.000009265 -0.000003499 25 1 -0.000000995 -0.000002875 0.000000022 26 1 -0.000001855 0.000001448 0.000001575 27 1 -0.000002694 0.000004108 0.000002749 28 1 -0.000001574 0.000003227 0.000000001 29 6 0.000831533 -0.000564655 0.000719814 30 1 0.000026997 0.000014928 0.000119206 31 1 0.000087557 0.000060095 0.000013094 32 1 -0.000032991 0.000000181 -0.000066732 33 1 0.000459185 -0.000579957 0.000306158 34 1 -0.000472490 0.000713987 -0.000319055 ------------------------------------------------------------------- Cartesian Forces: Max 0.011987773 RMS 0.002477814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019361952 RMS 0.001477791 Search for a local minimum. Step number 170 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847128 RMS(Int)= 0.00000916 Iteration 2 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05864 -0.00048 0.00000 -0.00124 -0.00124 2.05740 R4 2.87211 -0.00111 0.00000 -0.00287 -0.00287 2.86924 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92560 -0.00009 0.00000 -0.00022 -0.00022 2.92538 R8 3.63936 -0.00004 0.00000 -0.00010 -0.00010 3.63926 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06788 -0.00003 0.00000 -0.00008 -0.00008 2.06781 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57626 -0.00003 0.00000 -0.00009 -0.00009 3.57617 R13 3.58877 -0.00006 0.00000 -0.00015 -0.00015 3.58862 R14 3.58780 0.00000 0.00000 0.00001 0.00001 3.58780 R15 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R16 2.07099 -0.00002 0.00000 -0.00006 -0.00006 2.07093 R17 2.07117 0.00001 0.00000 0.00003 0.00003 2.07120 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06951 0.00000 0.00000 0.00001 0.00001 2.06952 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65798 0.00001 0.00000 0.00002 0.00002 2.65800 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05766 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63885 0.00001 0.00000 0.00001 0.00001 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07633 R33 2.07669 0.00003 0.00000 0.00008 0.00008 2.07677 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17279 -0.00082 0.00000 -0.00213 -0.00213 2.17066 A2 2.09383 -0.00025 0.00000 -0.00064 -0.00064 2.09319 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25282 -0.00047 0.00000 -0.00122 -0.00122 2.25160 A5 2.03697 -0.00051 0.00000 -0.00131 -0.00131 2.03566 A6 1.99340 0.00098 0.00000 0.00253 0.00253 1.99592 A7 1.88707 0.00007 0.00000 0.00016 0.00016 1.88723 A8 1.91000 0.00003 0.00000 -0.00026 -0.00026 1.90974 A9 2.03644 -0.00025 0.00000 -0.00033 -0.00033 2.03611 A10 1.85274 0.00037 0.00000 -0.00001 -0.00001 1.85273 A11 1.85168 -0.00037 0.00000 -0.00007 -0.00007 1.85161 A12 1.91627 0.00020 0.00000 0.00054 0.00054 1.91681 A13 1.93285 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95276 -0.00009 0.00000 -0.00024 -0.00024 1.95252 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94422 A16 1.87963 0.00002 0.00000 0.00006 0.00006 1.87969 A17 1.86951 0.00000 0.00000 -0.00001 -0.00001 1.86951 A18 1.88139 0.00004 0.00000 0.00010 0.00010 1.88149 A19 1.91975 0.00002 0.00000 0.00004 0.00004 1.91979 A20 1.97514 -0.00006 0.00000 -0.00016 -0.00016 1.97498 A21 1.87249 0.00001 0.00000 0.00003 0.00003 1.87252 A22 1.90928 0.00003 0.00000 0.00007 0.00007 1.90935 A23 1.92234 -0.00002 0.00000 -0.00005 -0.00005 1.92229 A24 1.86357 0.00002 0.00000 0.00006 0.00006 1.86364 A25 1.94296 -0.00001 0.00000 -0.00002 -0.00002 1.94294 A26 1.92071 -0.00004 0.00000 -0.00011 -0.00011 1.92060 A27 1.96146 0.00001 0.00000 0.00003 0.00003 1.96149 A28 1.88167 0.00003 0.00000 0.00007 0.00007 1.88174 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87391 0.00001 0.00000 0.00003 0.00003 1.87394 A31 1.91094 0.00000 0.00000 -0.00001 -0.00001 1.91093 A32 1.95814 0.00001 0.00000 0.00003 0.00003 1.95817 A33 1.96238 -0.00005 0.00000 -0.00012 -0.00012 1.96226 A34 1.87421 0.00000 0.00000 0.00000 0.00000 1.87422 A35 1.87502 0.00003 0.00000 0.00007 0.00007 1.87509 A36 1.87922 0.00001 0.00000 0.00004 0.00004 1.87925 A37 2.10209 0.00000 0.00000 -0.00001 -0.00001 2.10208 A38 2.13581 0.00000 0.00000 0.00000 0.00000 2.13581 A39 2.04528 0.00000 0.00000 0.00001 0.00001 2.04529 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 -0.00001 -0.00001 2.12191 A53 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A54 2.07115 0.00000 0.00000 0.00001 0.00001 2.07116 A55 1.94518 -0.00017 0.00000 -0.00043 -0.00043 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88393 0.00002 0.00000 0.00005 0.00005 1.88398 A60 1.88283 0.00001 0.00000 0.00003 0.00003 1.88286 D1 3.11856 -0.00026 0.00000 0.00005 0.00005 3.11861 D2 -0.02147 0.00027 0.00000 -0.00001 -0.00001 -0.02148 D3 0.00805 -0.00026 0.00000 0.00004 0.00004 0.00809 D4 -3.13197 0.00027 0.00000 -0.00003 -0.00003 -3.13200 D5 2.14487 0.00001 0.00000 0.00003 0.00003 2.14490 D6 -2.06561 -0.00004 0.00000 -0.00010 -0.00010 -2.06571 D7 0.03876 -0.00001 0.00000 -0.00002 -0.00002 0.03874 D8 -1.02656 0.00000 0.00000 -0.00001 -0.00001 -1.02657 D9 1.04614 -0.00005 0.00000 -0.00014 -0.00014 1.04601 D10 -3.13268 -0.00002 0.00000 -0.00006 -0.00006 -3.13274 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87616 0.00059 0.00000 0.00006 0.00006 2.87623 D13 0.68763 0.00048 0.00000 -0.00019 -0.00019 0.68744 D14 1.74379 0.00056 0.00000 0.00006 0.00006 1.74385 D15 -0.26696 0.00006 0.00000 0.00012 0.00012 -0.26684 D16 -2.45550 -0.00004 0.00000 -0.00013 -0.00013 -2.45563 D17 0.96443 0.00015 0.00000 0.00010 0.00010 0.96453 D18 3.06161 0.00014 0.00000 0.00007 0.00007 3.06167 D19 -1.11431 0.00013 0.00000 0.00004 0.00004 -1.11427 D20 -1.06819 -0.00015 0.00000 0.00005 0.00005 -1.06814 D21 1.02899 -0.00016 0.00000 0.00001 0.00001 1.02900 D22 3.13626 -0.00017 0.00000 -0.00001 -0.00001 3.13625 D23 -3.06251 0.00000 0.00000 -0.00013 -0.00013 -3.06264 D24 -0.96534 -0.00001 0.00000 -0.00016 -0.00016 -0.96549 D25 1.14194 -0.00002 0.00000 -0.00019 -0.00019 1.14175 D26 1.03950 0.00011 0.00000 -0.00007 -0.00007 1.03943 D27 -1.10179 0.00011 0.00000 -0.00008 -0.00008 -1.10186 D28 3.13042 0.00010 0.00000 -0.00008 -0.00008 3.13034 D29 -3.14089 -0.00024 0.00000 -0.00013 -0.00013 -3.14101 D30 1.00102 -0.00025 0.00000 -0.00013 -0.00013 1.00088 D31 -1.04996 -0.00025 0.00000 -0.00014 -0.00014 -1.05010 D32 -1.14589 0.00009 0.00000 0.00008 0.00008 -1.14580 D33 2.99602 0.00009 0.00000 0.00008 0.00008 2.99609 D34 0.94504 0.00008 0.00000 0.00007 0.00007 0.94511 D35 -3.09577 -0.00004 0.00000 -0.00010 -0.00010 -3.09588 D36 -1.01059 -0.00004 0.00000 -0.00010 -0.00010 -1.01069 D37 1.07681 -0.00004 0.00000 -0.00011 -0.00011 1.07670 D38 -0.91614 -0.00009 0.00000 -0.00023 -0.00023 -0.91637 D39 1.16904 -0.00009 0.00000 -0.00022 -0.00022 1.16882 D40 -3.02675 -0.00009 0.00000 -0.00023 -0.00023 -3.02698 D41 1.12705 -0.00005 0.00000 -0.00014 -0.00014 1.12691 D42 -3.07095 -0.00005 0.00000 -0.00013 -0.00013 -3.07108 D43 -0.98356 -0.00005 0.00000 -0.00014 -0.00014 -0.98370 D44 -2.90846 0.00002 0.00000 0.00005 0.00005 -2.90841 D45 -0.82938 0.00003 0.00000 0.00007 0.00007 -0.82931 D46 1.29195 0.00002 0.00000 0.00005 0.00005 1.29199 D47 1.22764 0.00002 0.00000 0.00006 0.00006 1.22770 D48 -2.97647 0.00003 0.00000 0.00008 0.00008 -2.97639 D49 -0.85514 0.00002 0.00000 0.00005 0.00005 -0.85509 D50 -0.85227 0.00002 0.00000 0.00004 0.00004 -0.85223 D51 1.22681 0.00002 0.00000 0.00006 0.00006 1.22686 D52 -2.93505 0.00001 0.00000 0.00003 0.00003 -2.93501 D53 1.22948 -0.00007 0.00000 -0.00018 -0.00018 1.22930 D54 -1.91131 -0.00008 0.00000 -0.00020 -0.00020 -1.91150 D55 -2.96443 -0.00006 0.00000 -0.00014 -0.00014 -2.96458 D56 0.17796 -0.00006 0.00000 -0.00016 -0.00016 0.17781 D57 -0.89302 -0.00002 0.00000 -0.00005 -0.00005 -0.89307 D58 2.24937 -0.00002 0.00000 -0.00006 -0.00006 2.24932 D59 -3.13791 -0.00001 0.00000 -0.00001 -0.00001 -3.13792 D60 0.00660 0.00000 0.00000 -0.00001 -0.00001 0.00659 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14006 0.00001 0.00000 0.00001 0.00001 3.14008 D64 -0.00503 0.00001 0.00000 0.00002 0.00002 -0.00501 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13734 0.00000 0.00000 0.00001 0.00001 3.13734 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00321 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D81 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D82 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 Item Value Threshold Converged? Maximum Force 0.019362 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028862 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.209766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356822 0.680605 0.327049 2 6 0 0.443739 -0.177966 0.949158 3 6 0 1.522676 0.097212 1.981397 4 1 0 2.426982 0.439843 1.449917 5 6 0 1.911715 -1.225904 2.684571 6 1 0 2.214008 -1.983018 1.949076 7 1 0 2.744189 -1.087827 3.381187 8 1 0 1.067906 -1.642530 3.248648 9 14 0 1.134112 1.447215 3.298691 10 6 0 -0.409166 0.966080 4.282608 11 1 0 -0.677297 1.742676 5.008533 12 1 0 -1.260020 0.832349 3.605012 13 1 0 -0.277822 0.026943 4.832205 14 6 0 0.890594 3.174631 2.548362 15 1 0 0.911757 3.926497 3.346468 16 1 0 1.682569 3.431751 1.834958 17 1 0 -0.068917 3.273474 2.029802 18 6 0 2.637215 1.558101 4.453252 19 6 0 3.851417 2.104640 3.993602 20 6 0 4.972693 2.194278 4.819157 21 6 0 4.906616 1.738676 6.137512 22 6 0 3.715431 1.195428 6.619650 23 6 0 2.598719 1.107402 5.785086 24 1 0 1.681119 0.681664 6.184507 25 1 0 3.654444 0.840552 7.645640 26 1 0 5.777616 1.808342 6.784243 27 1 0 5.896486 2.620907 4.435866 28 1 0 3.928194 2.471992 2.971452 29 6 0 -1.377670 0.293280 -0.705769 30 1 0 -2.385396 0.622725 -0.417332 31 1 0 -1.162975 0.760833 -1.676879 32 1 0 -1.406816 -0.791865 -0.853999 33 1 0 -0.276721 1.746344 0.534693 34 1 0 0.323300 -1.234703 0.693088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570939 1.518336 0.000000 4 H 3.011372 2.136750 1.103466 0.000000 5 C 3.786680 2.502955 1.548044 2.136489 0.000000 6 H 4.041660 2.718805 2.192336 2.482896 1.097978 7 H 4.698018 3.469104 2.203593 2.482781 1.094235 8 H 3.995315 2.796817 2.199874 3.069007 1.097166 9 Si 3.411925 2.939070 1.925813 2.470684 2.850856 10 C 3.966192 3.626041 3.127702 4.042870 3.570015 11 H 4.811132 4.628619 4.087908 4.898742 4.573429 12 H 3.403503 3.313169 3.304535 4.288646 3.891468 13 H 4.553015 3.954831 3.372512 4.350439 3.313009 14 C 3.565171 3.741261 3.192411 3.323572 4.519508 15 H 4.611074 4.776269 4.110969 4.248478 5.290109 16 H 3.741886 3.917831 3.341581 3.107076 4.740053 17 H 3.115322 3.652814 3.553049 3.820372 4.959439 18 C 5.172988 4.483741 3.080010 3.211653 3.377168 19 C 5.760275 5.107954 3.674476 3.357216 4.070446 20 C 7.132599 6.412165 4.934895 4.572796 5.061984 21 C 7.911054 7.107025 5.605243 5.459771 5.448024 22 C 7.512997 6.689145 5.246680 5.381185 4.959949 23 C 6.221538 5.448147 4.080000 4.389626 3.940746 24 H 6.201856 5.447839 4.246508 4.799077 3.992686 25 H 8.347312 7.495924 6.097593 6.328840 5.649739 26 H 8.977665 8.151311 6.640769 6.446284 6.399933 27 H 7.729878 7.051473 5.614595 5.070541 5.808906 28 H 5.344464 4.822175 3.522259 2.949294 4.221720 29 C 1.502952 2.505671 3.958700 4.375367 4.962094 30 H 2.161612 3.242285 4.615527 5.165177 5.612878 31 H 2.161493 3.218532 4.586513 4.771549 5.694128 32 H 2.159984 2.655712 4.172751 4.639304 4.870577 33 H 1.088730 2.096142 2.837326 3.139201 4.271473 34 H 2.065176 1.093970 2.207315 2.793273 2.547380 6 7 8 9 10 6 H 0.000000 7 H 1.770142 0.000000 8 H 1.765890 1.770646 0.000000 9 Si 3.841111 3.004263 3.090860 0.000000 10 C 4.585149 3.869722 3.171067 1.892430 0.000000 11 H 5.621452 4.729331 4.195540 2.508398 1.096341 12 H 4.768363 4.446444 3.416323 2.490735 1.095889 13 H 4.308317 3.532806 2.665666 2.522379 1.096032 14 C 5.358350 4.722072 4.871025 1.899016 3.094299 15 H 6.210549 5.338769 5.572074 2.489691 3.374205 16 H 5.441983 4.893307 5.303269 2.526204 4.055352 17 H 5.731402 5.362906 5.190863 2.528356 3.242680 18 C 4.357697 2.856870 3.762691 1.898584 3.108061 19 C 4.854910 3.434073 4.726963 2.880773 4.419549 20 C 5.770400 4.219740 5.695169 4.195786 5.546238 21 C 6.216441 4.501393 5.874843 4.730289 5.682879 22 C 5.845602 4.079732 5.140725 4.213712 4.746227 23 C 4.941019 3.258669 4.042157 2.905633 3.365232 24 H 5.032234 3.481354 3.794361 3.035328 2.840318 25 H 6.519068 4.767890 5.673572 5.061233 5.276236 26 H 7.102996 5.400951 6.825710 5.817354 6.726355 27 H 6.398508 4.980365 6.549929 5.034970 6.520981 28 H 4.881680 3.773866 5.018703 2.994018 4.774892 29 C 5.012971 5.966606 5.036429 4.865832 5.125872 30 H 5.791744 6.608130 5.522327 5.184164 5.110070 31 H 5.663946 6.653384 5.917247 5.523046 6.010478 32 H 4.731431 5.937612 4.866169 5.358604 5.520001 33 H 4.702376 5.026027 4.545112 3.117630 3.830564 34 H 2.390033 3.620518 2.692888 3.826130 4.273711 11 12 13 14 15 11 H 0.000000 12 H 1.771477 0.000000 13 H 1.770427 1.766181 0.000000 14 C 3.249804 3.350812 4.060675 0.000000 15 H 3.171218 3.789091 4.339243 1.096688 0.000000 16 H 4.300410 4.306833 4.941593 1.096485 1.767368 17 H 3.403867 3.139921 4.293841 1.095142 1.766853 18 C 3.365768 4.053969 3.314436 3.048353 3.132327 19 C 4.655143 5.281715 4.697945 3.464112 3.518457 20 C 5.671172 6.494283 5.680265 4.772959 4.654095 21 C 5.696902 6.727732 5.613577 5.574262 5.341852 22 C 4.710758 5.828806 4.528398 5.335948 5.102259 23 C 3.426206 4.440523 3.217120 4.203274 4.091453 24 H 2.840913 3.914945 2.468770 4.478992 4.378964 25 H 5.150936 6.362287 4.903069 6.250523 5.960559 26 H 6.695025 7.783855 6.606978 6.610024 6.323089 27 H 6.656866 7.423263 6.708786 5.378498 5.266771 28 H 5.088433 5.477900 5.208765 3.146382 3.369735 29 C 5.936709 4.345949 5.652412 4.902711 5.904436 30 H 5.797578 4.182065 5.688099 5.102909 5.996025 31 H 6.774558 5.283267 6.609862 5.281688 6.289671 32 H 6.428482 4.747884 5.854741 5.708524 6.729238 33 H 4.491739 3.350988 4.628709 2.730841 3.751217 34 H 5.337513 3.906265 4.368682 4.817270 5.833068 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358181 4.017308 0.000000 19 C 3.335397 4.537808 1.408641 0.000000 20 C 4.611042 5.861996 2.448074 1.395291 0.000000 21 C 5.636751 6.632105 2.831876 2.417380 1.396424 22 C 5.659236 6.301291 2.446909 2.782317 2.412506 23 C 4.673911 5.090217 1.406554 2.402738 2.783895 24 H 5.146024 5.200162 2.163217 3.396340 3.871259 25 H 6.660829 7.163810 3.426511 3.869638 3.399906 26 H 6.625730 7.676801 3.918962 3.403779 2.158335 27 H 5.017897 6.465371 3.428223 2.155096 1.087345 28 H 2.693620 4.184014 2.167384 1.088868 2.140588 29 C 5.066592 4.251793 6.658421 7.260060 8.629352 30 H 5.432475 4.287309 7.058621 7.781404 9.166901 31 H 5.250136 4.609752 7.256417 7.687933 9.049844 32 H 5.883343 5.160743 7.074139 7.716087 9.044329 33 H 2.893113 2.147245 4.886876 5.397587 6.790701 34 H 4.992722 4.718506 5.224250 5.873007 7.099240 21 22 23 24 25 21 C 0.000000 22 C 1.395169 0.000000 23 C 2.418491 1.396887 0.000000 24 H 3.394601 2.142832 1.087558 0.000000 25 H 2.156156 1.087342 2.155789 2.460522 0.000000 26 H 1.087086 2.157628 3.405146 4.290732 2.487264 27 H 2.157261 3.399692 3.871222 4.958602 4.301055 28 H 3.393966 3.870948 3.397962 4.310261 4.958284 29 C 9.402761 8.967459 7.655433 7.548704 9.765639 30 H 9.868372 9.330981 7.971594 7.753986 10.076638 31 H 9.942878 9.634320 8.363694 8.360415 10.493963 32 H 9.754193 9.275893 7.983043 7.826059 10.026216 33 H 7.632733 7.298458 6.020218 6.073473 8.175579 34 H 7.712945 7.248188 6.049085 5.972589 7.983808 26 27 28 29 30 26 H 0.000000 27 H 2.487823 0.000000 28 H 4.289309 2.457816 0.000000 29 C 10.468706 9.206932 6.813290 0.000000 30 H 10.950029 9.804889 7.400342 1.098746 0.000000 31 H 10.993620 9.521635 7.103172 1.098979 1.760638 32 H 10.803698 9.641987 7.331382 1.095610 1.774645 33 H 8.701477 7.354760 4.913824 2.205046 2.572039 34 H 8.724211 7.741739 5.650291 2.680453 3.467003 31 32 33 34 31 H 0.000000 32 H 1.774109 0.000000 33 H 2.578319 3.106137 0.000000 34 H 3.436266 2.362813 3.044955 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2660833 0.3029248 0.2989450 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6742920140 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000287 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937201370 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005054493 0.006683151 -0.005740369 2 6 0.004408219 -0.006529605 0.006362563 3 6 0.001528380 -0.001707570 -0.000346983 4 1 -0.000463167 0.001322356 0.000091987 5 6 0.000112920 0.000052708 0.000058392 6 1 -0.000013971 0.000010119 -0.000000695 7 1 0.000017069 -0.000031818 0.000013830 8 1 -0.000001092 -0.000004154 0.000011799 9 14 0.000061627 -0.000051866 0.000026004 10 6 -0.000012969 -0.000020017 -0.000030321 11 1 0.000046208 -0.000051089 0.000063650 12 1 -0.000044463 0.000087530 0.000016440 13 1 -0.000029560 -0.000051385 -0.000084842 14 6 -0.000025056 0.000006690 -0.000004360 15 1 0.000032496 0.000009762 -0.000002393 16 1 -0.000025846 -0.000016730 -0.000024633 17 1 -0.000015768 0.000030792 0.000036399 18 6 -0.000028756 0.000026026 0.000037187 19 6 0.000013149 -0.000053383 -0.000013176 20 6 -0.000005024 0.000003497 0.000004609 21 6 -0.000005149 -0.000000267 0.000001049 22 6 0.000000017 0.000001697 -0.000001742 23 6 -0.000020327 0.000071305 0.000019009 24 1 0.000001432 -0.000009696 -0.000002419 25 1 -0.000000358 -0.000003137 0.000000258 26 1 -0.000001959 0.000001384 0.000002102 27 1 -0.000002192 0.000003816 0.000002914 28 1 -0.000001556 0.000001031 0.000002576 29 6 -0.000486080 0.000328076 -0.000412458 30 1 -0.000018905 -0.000038571 -0.000055709 31 1 -0.000066831 -0.000005703 -0.000000342 32 1 0.000046256 0.000003726 0.000011633 33 1 -0.000236062 0.000342660 -0.000206966 34 1 0.000291813 -0.000411334 0.000165006 ------------------------------------------------------------------- Cartesian Forces: Max 0.006683151 RMS 0.001448998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011228466 RMS 0.000863625 Search for a local minimum. Step number 171 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845469 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05740 0.00028 0.00000 0.00124 0.00124 2.05864 R4 2.86924 0.00064 0.00000 0.00287 0.00287 2.87211 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92538 0.00005 0.00000 0.00022 0.00022 2.92560 R8 3.63926 0.00002 0.00000 0.00011 0.00011 3.63937 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06781 0.00002 0.00000 0.00008 0.00008 2.06788 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57617 0.00002 0.00000 0.00009 0.00009 3.57626 R13 3.58862 0.00003 0.00000 0.00015 0.00015 3.58877 R14 3.58780 0.00000 0.00000 -0.00001 -0.00001 3.58779 R15 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R16 2.07093 0.00001 0.00000 0.00006 0.00006 2.07099 R17 2.07120 -0.00001 0.00000 -0.00002 -0.00002 2.07118 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07204 R20 2.06952 0.00000 0.00000 -0.00001 -0.00001 2.06951 R21 2.66195 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65800 -0.00001 0.00000 -0.00003 -0.00003 2.65798 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07677 -0.00002 0.00000 -0.00008 -0.00008 2.07669 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17066 0.00048 0.00000 0.00213 0.00213 2.17279 A2 2.09319 0.00014 0.00000 0.00064 0.00064 2.09383 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25160 0.00027 0.00000 0.00121 0.00121 2.25281 A5 2.03566 0.00029 0.00000 0.00131 0.00131 2.03697 A6 1.99592 -0.00057 0.00000 -0.00252 -0.00252 1.99340 A7 1.88723 -0.00003 0.00000 -0.00017 -0.00017 1.88706 A8 1.90974 0.00019 0.00000 0.00027 0.00027 1.91001 A9 2.03611 -0.00005 0.00000 0.00031 0.00031 2.03642 A10 1.85273 0.00038 0.00000 0.00002 0.00002 1.85276 A11 1.85161 -0.00033 0.00000 0.00006 0.00006 1.85167 A12 1.91681 -0.00013 0.00000 -0.00051 -0.00051 1.91630 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93286 A14 1.95252 0.00005 0.00000 0.00024 0.00024 1.95276 A15 1.94422 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87969 -0.00001 0.00000 -0.00006 -0.00006 1.87964 A17 1.86951 0.00000 0.00000 0.00000 0.00000 1.86951 A18 1.88149 -0.00002 0.00000 -0.00010 -0.00010 1.88138 A19 1.91979 -0.00001 0.00000 -0.00002 -0.00002 1.91977 A20 1.97498 0.00003 0.00000 0.00012 0.00012 1.97510 A21 1.87252 -0.00001 0.00000 -0.00002 -0.00002 1.87250 A22 1.90935 -0.00001 0.00000 -0.00005 -0.00005 1.90930 A23 1.92229 0.00001 0.00000 0.00003 0.00003 1.92232 A24 1.86364 -0.00001 0.00000 -0.00006 -0.00006 1.86358 A25 1.94294 0.00001 0.00000 0.00003 0.00003 1.94297 A26 1.92060 0.00003 0.00000 0.00012 0.00012 1.92072 A27 1.96149 -0.00001 0.00000 -0.00005 -0.00005 1.96144 A28 1.88174 -0.00002 0.00000 -0.00007 -0.00007 1.88167 A29 1.87994 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87394 -0.00001 0.00000 -0.00003 -0.00003 1.87391 A31 1.91093 0.00001 0.00000 0.00002 0.00002 1.91095 A32 1.95817 -0.00001 0.00000 -0.00004 -0.00004 1.95812 A33 1.96226 0.00003 0.00000 0.00012 0.00012 1.96239 A34 1.87422 0.00000 0.00000 -0.00001 -0.00001 1.87421 A35 1.87509 -0.00002 0.00000 -0.00007 -0.00007 1.87503 A36 1.87925 -0.00001 0.00000 -0.00004 -0.00004 1.87922 A37 2.10208 0.00000 0.00000 0.00001 0.00001 2.10210 A38 2.13581 0.00000 0.00000 -0.00001 -0.00001 2.13580 A39 2.04529 0.00000 0.00000 0.00000 0.00000 2.04529 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 0.00001 0.00001 2.12192 A53 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A54 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 A55 1.94474 0.00010 0.00000 0.00043 0.00043 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88398 -0.00001 0.00000 -0.00005 -0.00005 1.88393 A60 1.88286 -0.00001 0.00000 -0.00003 -0.00003 1.88283 D1 3.11861 -0.00029 0.00000 -0.00005 -0.00005 3.11856 D2 -0.02148 0.00028 0.00000 0.00004 0.00004 -0.02144 D3 0.00809 -0.00029 0.00000 -0.00006 -0.00006 0.00803 D4 -3.13200 0.00028 0.00000 0.00003 0.00003 -3.13197 D5 2.14490 -0.00004 0.00000 -0.00018 -0.00018 2.14472 D6 -2.06571 -0.00001 0.00000 -0.00005 -0.00005 -2.06576 D7 0.03874 -0.00003 0.00000 -0.00012 -0.00012 0.03861 D8 -1.02657 -0.00003 0.00000 -0.00012 -0.00012 -1.02669 D9 1.04601 0.00000 0.00000 0.00001 0.00001 1.04602 D10 -3.13274 -0.00001 0.00000 -0.00007 -0.00007 -3.13280 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87623 0.00054 0.00000 -0.00007 -0.00007 2.87615 D13 0.68744 0.00059 0.00000 0.00015 0.00015 0.68759 D14 1.74385 0.00052 0.00000 -0.00009 -0.00009 1.74377 D15 -0.26684 -0.00002 0.00000 -0.00016 -0.00016 -0.26700 D16 -2.45563 0.00003 0.00000 0.00007 0.00007 -2.45557 D17 0.96453 0.00008 0.00000 -0.00015 -0.00015 0.96438 D18 3.06167 0.00009 0.00000 -0.00011 -0.00011 3.06156 D19 -1.11427 0.00009 0.00000 -0.00009 -0.00009 -1.11436 D20 -1.06814 -0.00018 0.00000 -0.00010 -0.00010 -1.06824 D21 1.02900 -0.00018 0.00000 -0.00006 -0.00006 1.02894 D22 3.13625 -0.00017 0.00000 -0.00004 -0.00004 3.13621 D23 -3.06264 0.00007 0.00000 0.00007 0.00007 -3.06257 D24 -0.96549 0.00007 0.00000 0.00010 0.00010 -0.96539 D25 1.14175 0.00008 0.00000 0.00013 0.00013 1.14188 D26 1.03943 0.00011 0.00000 -0.00010 -0.00010 1.03933 D27 -1.10186 0.00011 0.00000 -0.00010 -0.00010 -1.10197 D28 3.13034 0.00012 0.00000 -0.00009 -0.00009 3.13025 D29 -3.14101 -0.00021 0.00000 -0.00007 -0.00007 -3.14109 D30 1.00088 -0.00021 0.00000 -0.00008 -0.00008 1.00080 D31 -1.05010 -0.00021 0.00000 -0.00007 -0.00007 -1.05017 D32 -1.14580 0.00000 0.00000 -0.00026 -0.00026 -1.14606 D33 2.99609 0.00000 0.00000 -0.00027 -0.00027 2.99582 D34 0.94511 0.00000 0.00000 -0.00025 -0.00025 0.94486 D35 -3.09588 -0.00007 0.00000 -0.00033 -0.00033 -3.09620 D36 -1.01069 -0.00007 0.00000 -0.00032 -0.00032 -1.01101 D37 1.07670 -0.00007 0.00000 -0.00032 -0.00032 1.07638 D38 -0.91637 -0.00005 0.00000 -0.00022 -0.00022 -0.91659 D39 1.16882 -0.00005 0.00000 -0.00022 -0.00022 1.16860 D40 -3.02698 -0.00005 0.00000 -0.00021 -0.00021 -3.02719 D41 1.12691 -0.00007 0.00000 -0.00030 -0.00030 1.12661 D42 -3.07108 -0.00007 0.00000 -0.00030 -0.00030 -3.07138 D43 -0.98370 -0.00007 0.00000 -0.00029 -0.00029 -0.98399 D44 -2.90841 0.00003 0.00000 0.00013 0.00013 -2.90827 D45 -0.82931 0.00003 0.00000 0.00011 0.00011 -0.82920 D46 1.29199 0.00003 0.00000 0.00012 0.00012 1.29211 D47 1.22770 0.00003 0.00000 0.00011 0.00011 1.22781 D48 -2.97639 0.00002 0.00000 0.00009 0.00009 -2.97630 D49 -0.85509 0.00002 0.00000 0.00010 0.00010 -0.85499 D50 -0.85223 0.00003 0.00000 0.00014 0.00014 -0.85209 D51 1.22686 0.00003 0.00000 0.00012 0.00012 1.22698 D52 -2.93501 0.00003 0.00000 0.00013 0.00013 -2.93489 D53 1.22930 -0.00004 0.00000 -0.00017 -0.00017 1.22913 D54 -1.91150 -0.00004 0.00000 -0.00019 -0.00019 -1.91169 D55 -2.96458 -0.00004 0.00000 -0.00019 -0.00019 -2.96477 D56 0.17781 -0.00005 0.00000 -0.00021 -0.00021 0.17759 D57 -0.89307 -0.00006 0.00000 -0.00027 -0.00027 -0.89333 D58 2.24932 -0.00006 0.00000 -0.00029 -0.00029 2.24903 D59 -3.13792 0.00000 0.00000 -0.00002 -0.00002 -3.13794 D60 0.00659 0.00000 0.00000 -0.00002 -0.00002 0.00657 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14008 0.00000 0.00000 0.00002 0.00002 3.14010 D64 -0.00501 0.00001 0.00000 0.00003 0.00003 -0.00499 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13734 0.00000 0.00000 0.00001 0.00001 3.13735 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13943 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13892 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 D81 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D82 0.00106 0.00000 0.00000 -0.00001 -0.00001 0.00105 Item Value Threshold Converged? Maximum Force 0.011228 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029048 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-3.635653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369753 0.688478 0.314540 2 6 0 0.447761 -0.184430 0.951540 3 6 0 1.526939 0.093293 1.985080 4 1 0 2.431174 0.435882 1.453526 5 6 0 1.916829 -1.228426 2.690661 6 1 0 2.220072 -1.986415 1.956503 7 1 0 2.748873 -1.088732 3.387530 8 1 0 1.073076 -1.644874 3.255013 9 14 0 1.136938 1.444563 3.300732 10 6 0 -0.406490 0.963490 4.284534 11 1 0 -0.675280 1.740545 5.009716 12 1 0 -1.257137 0.828738 3.606832 13 1 0 -0.274823 0.024891 4.834947 14 6 0 0.892592 3.171141 2.548545 15 1 0 0.913072 3.923855 3.345882 16 1 0 1.684645 3.427974 1.835133 17 1 0 -0.066791 3.269007 2.029572 18 6 0 2.639500 1.557690 4.455767 19 6 0 3.853598 2.104297 3.995959 20 6 0 4.974465 2.195574 4.821884 21 6 0 4.908061 1.741598 6.140777 22 6 0 3.716968 1.198325 6.623075 23 6 0 2.600673 1.108653 5.788139 24 1 0 1.683129 0.682919 6.187695 25 1 0 3.655725 0.844704 7.649484 26 1 0 5.778743 1.812544 6.787798 27 1 0 5.898197 2.622213 4.438456 28 1 0 3.930620 2.470401 2.973382 29 6 0 -1.390969 0.299891 -0.719491 30 1 0 -2.399086 0.629016 -0.432116 31 1 0 -1.176217 0.766648 -1.690926 32 1 0 -1.419441 -0.785390 -0.866751 33 1 0 -0.292092 1.755562 0.519618 34 1 0 0.330300 -1.243000 0.698376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596611 1.519855 0.000000 4 H 3.034186 2.137920 1.103429 0.000000 5 C 3.814306 2.504522 1.548160 2.136580 0.000000 6 H 4.069187 2.719961 2.192358 2.482956 1.097949 7 H 4.725206 3.470868 2.203899 2.483093 1.094275 8 H 4.021525 2.798196 2.199988 3.069093 1.097197 9 Si 3.429158 2.940627 1.925869 2.470759 2.850489 10 C 3.979677 3.627163 3.127760 4.042933 3.569697 11 H 4.821293 4.629853 4.087986 4.898845 4.572946 12 H 3.412669 3.314175 3.304851 4.288904 3.891703 13 H 4.569840 3.955602 3.372353 4.350326 3.312417 14 C 3.570422 3.742747 3.192654 3.323844 4.519453 15 H 4.615446 4.777802 4.111182 4.248717 5.289881 16 H 3.746677 3.919193 3.341773 3.107336 4.740031 17 H 3.113239 3.654195 3.553466 3.820766 4.959707 18 C 5.192388 4.485344 3.080024 3.211745 3.376433 19 C 5.778761 5.109450 3.674386 3.357210 4.069634 20 C 7.151794 6.413659 4.934822 4.572819 5.061129 21 C 7.931546 7.108590 5.605240 5.459871 5.447185 22 C 7.533847 6.690743 5.246744 5.381340 4.959184 23 C 6.241815 5.449750 4.080088 4.389785 3.940044 24 H 6.221600 5.449380 4.246649 4.799266 3.992130 25 H 8.368409 7.497506 6.097690 6.329025 5.649031 26 H 8.998366 8.152863 6.640765 6.446384 6.399095 27 H 7.748110 7.052877 5.614480 5.070513 5.808055 28 H 5.360774 4.823513 3.522083 2.949164 4.220973 29 C 1.504362 2.531372 3.983915 4.398781 4.990634 30 H 2.163151 3.268139 4.641499 5.188868 5.641715 31 H 2.162959 3.244146 4.612319 4.796901 5.722374 32 H 2.160921 2.674655 4.193588 4.658586 4.897158 33 H 1.089384 2.120733 2.866983 3.167004 4.300808 34 H 2.089979 1.094742 2.207539 2.793307 2.546858 6 7 8 9 10 6 H 0.000000 7 H 1.770114 0.000000 8 H 1.765894 1.770636 0.000000 9 Si 3.840800 3.003907 3.090435 0.000000 10 C 4.584811 3.869438 3.170582 1.892476 0.000000 11 H 5.620979 4.728755 4.194853 2.508458 1.096336 12 H 4.768611 4.446673 3.416493 2.490890 1.095919 13 H 4.307586 3.532409 2.664796 2.522370 1.096019 14 C 5.358461 4.721885 4.870900 1.899095 3.094349 15 H 6.210468 5.338346 5.571768 2.489788 3.374326 16 H 5.442151 4.893174 5.303193 2.526238 4.055377 17 H 5.731888 5.363013 5.191072 2.528519 3.242786 18 C 4.356940 2.855984 3.761903 1.898578 3.108126 19 C 4.854040 3.433080 4.726159 2.880769 4.419622 20 C 5.769412 4.218684 5.694291 4.195775 5.546300 21 C 6.215426 4.500359 5.873920 4.730270 5.682917 22 C 5.844670 4.078798 5.139824 4.213687 4.746244 23 C 4.940216 3.257820 4.041310 2.905606 3.365253 24 H 5.031565 3.480731 3.793601 3.035289 2.840290 25 H 6.518157 4.767055 5.672693 5.061201 5.276228 26 H 7.101946 5.399939 6.824779 5.817336 6.726391 27 H 6.397511 4.979337 6.549073 5.034964 6.521053 28 H 4.880904 3.772993 5.018004 2.994021 4.774979 29 C 5.042594 5.994514 5.064614 4.884955 5.142940 30 H 5.820876 6.636403 5.551703 5.206029 5.131189 31 H 5.693670 6.681279 5.944499 5.543186 6.028047 32 H 4.760176 5.963704 4.892882 5.373610 5.533569 33 H 4.730539 5.055927 4.572640 3.142203 3.849033 34 H 2.388888 3.620061 2.692510 3.826998 4.274574 11 12 13 14 15 11 H 0.000000 12 H 1.771450 0.000000 13 H 1.770418 1.766176 0.000000 14 C 3.249952 3.350845 4.060712 0.000000 15 H 3.171443 3.789150 4.339393 1.096697 0.000000 16 H 4.300538 4.306858 4.941595 1.096479 1.767366 17 H 3.404073 3.139998 4.293914 1.095137 1.766813 18 C 3.365718 4.054114 3.314593 3.048345 3.132273 19 C 4.655185 5.281863 4.698051 3.464205 3.518534 20 C 5.671150 6.494417 5.680410 4.772996 4.654079 21 C 5.696753 6.727842 5.613783 5.574201 5.341687 22 C 4.710496 5.828897 4.528658 5.335813 5.101994 23 C 3.425945 4.440625 3.217389 4.203138 4.091208 24 H 2.840475 3.915007 2.469110 4.478796 4.378648 25 H 5.150583 6.362350 4.903358 6.250343 5.960227 26 H 6.694862 7.783960 6.607192 6.609957 6.322909 27 H 6.656896 7.423406 6.708909 5.378584 5.266826 28 H 5.088581 5.478060 5.208809 3.146608 3.369997 29 C 5.950757 4.360581 5.672142 4.913124 5.913458 30 H 5.815543 4.202028 5.711341 5.116823 6.008296 31 H 6.789552 5.298740 6.629460 5.294778 6.300993 32 H 6.439487 4.758645 5.871633 5.715233 6.735272 33 H 4.506444 3.364700 4.649471 2.742970 3.760542 34 H 5.338575 3.907834 4.368631 4.819122 5.834835 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358188 4.017342 0.000000 19 C 3.335512 4.537915 1.408629 0.000000 20 C 4.611118 5.862041 2.448060 1.395287 0.000000 21 C 5.636741 6.632054 2.831863 2.417372 1.396418 22 C 5.659157 6.301177 2.446897 2.782300 2.412487 23 C 4.673821 5.090120 1.406540 2.402714 2.783869 24 H 5.145884 5.200006 2.163202 3.396315 3.871234 25 H 6.660714 7.163643 3.426498 3.869622 3.399889 26 H 6.625718 7.676735 3.918949 3.403773 2.158331 27 H 5.018023 6.465458 3.428208 2.155093 1.087345 28 H 2.693875 4.184238 2.167371 1.088866 2.140584 29 C 5.076457 4.257517 6.679075 7.279893 8.649810 30 H 5.445313 4.297565 7.081044 7.802586 9.188464 31 H 5.263105 4.618954 7.277863 7.709021 9.071351 32 H 5.889649 5.162992 7.091843 7.733122 9.062491 33 H 2.904312 2.149706 4.911889 5.421559 6.814670 34 H 4.994443 4.721014 5.224391 5.872995 7.098970 21 22 23 24 25 21 C 0.000000 22 C 1.395156 0.000000 23 C 2.418473 1.396880 0.000000 24 H 3.394583 2.142826 1.087558 0.000000 25 H 2.156145 1.087342 2.155785 2.460515 0.000000 26 H 1.087086 2.157618 3.405130 4.290715 2.487253 27 H 2.157255 3.399673 3.871197 4.958578 4.301037 28 H 3.393956 3.870928 3.397936 4.310234 4.958265 29 C 9.424415 8.989522 7.677015 7.570074 9.788038 30 H 9.891166 9.354462 7.994949 7.777486 10.100471 31 H 9.965167 9.656719 8.385599 8.381858 10.516512 32 H 9.773864 9.295985 8.002267 7.845195 10.046929 33 H 7.657625 7.323610 6.045154 6.097471 8.200604 34 H 7.712552 7.247872 6.049012 5.972598 7.983411 26 27 28 29 30 26 H 0.000000 27 H 2.487818 0.000000 28 H 4.289301 2.457813 0.000000 29 C 10.490581 9.226567 6.831379 0.000000 30 H 10.972911 9.825487 7.419791 1.098729 0.000000 31 H 11.016085 9.542525 7.123084 1.098939 1.760384 32 H 10.823827 9.659441 7.346425 1.095596 1.774586 33 H 8.726303 7.377537 4.935915 2.204972 2.571833 34 H 8.723700 7.741417 5.650425 2.711758 3.497429 31 32 33 34 31 H 0.000000 32 H 1.774048 0.000000 33 H 2.578010 3.106344 0.000000 34 H 3.466561 2.391783 3.067687 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2653644 0.3019659 0.2979938 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5851262662 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936975849 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011328536 -0.011104974 0.007110697 2 6 -0.011988123 0.011388462 -0.006475173 3 6 0.000474542 -0.001280776 -0.001229231 4 1 -0.000450518 0.001386782 0.000066636 5 6 -0.000114500 -0.000065254 -0.000108705 6 1 0.000005895 -0.000020932 -0.000011117 7 1 -0.000003597 0.000053247 -0.000051757 8 1 0.000021425 0.000020327 -0.000004707 9 14 -0.000155942 0.000091002 -0.000030941 10 6 -0.000023867 -0.000033398 -0.000048944 11 1 0.000066344 -0.000044881 0.000073633 12 1 0.000016340 0.000084476 -0.000001992 13 1 -0.000032265 -0.000059275 -0.000065835 14 6 -0.000002042 -0.000038964 -0.000038776 15 1 0.000037112 -0.000008886 0.000000268 16 1 -0.000019444 -0.000010842 -0.000026627 17 1 -0.000022981 -0.000025192 0.000025977 18 6 -0.000023734 0.000010425 0.000023516 19 6 0.000022809 -0.000054129 -0.000021555 20 6 0.000000636 0.000008049 -0.000000188 21 6 0.000003794 0.000002407 0.000002760 22 6 -0.000003988 -0.000000178 0.000006731 23 6 -0.000030169 0.000061128 0.000031600 24 1 0.000001444 -0.000009196 -0.000003470 25 1 -0.000000983 -0.000002886 0.000000016 26 1 -0.000001851 0.000001458 0.000001567 27 1 -0.000002711 0.000004159 0.000002752 28 1 -0.000001610 0.000003319 0.000000020 29 6 0.000831784 -0.000564588 0.000719593 30 1 0.000027030 0.000015188 0.000119032 31 1 0.000087744 0.000059855 0.000013033 32 1 -0.000033230 0.000000154 -0.000066483 33 1 0.000458972 -0.000579999 0.000306373 34 1 -0.000472851 0.000713913 -0.000318706 ------------------------------------------------------------------- Cartesian Forces: Max 0.011988123 RMS 0.002477788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019362201 RMS 0.001477798 Search for a local minimum. Step number 172 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847125 RMS(Int)= 0.00000916 Iteration 2 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05864 -0.00048 0.00000 -0.00124 -0.00124 2.05740 R4 2.87211 -0.00111 0.00000 -0.00287 -0.00287 2.86924 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92560 -0.00009 0.00000 -0.00022 -0.00022 2.92537 R8 3.63937 -0.00004 0.00000 -0.00010 -0.00010 3.63926 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06788 -0.00003 0.00000 -0.00008 -0.00008 2.06780 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57626 -0.00003 0.00000 -0.00009 -0.00009 3.57617 R13 3.58877 -0.00006 0.00000 -0.00015 -0.00015 3.58862 R14 3.58779 0.00000 0.00000 0.00001 0.00001 3.58780 R15 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R16 2.07099 -0.00002 0.00000 -0.00006 -0.00006 2.07093 R17 2.07118 0.00001 0.00000 0.00003 0.00003 2.07120 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07204 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06951 0.00000 0.00000 0.00001 0.00001 2.06952 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65798 0.00001 0.00000 0.00002 0.00002 2.65800 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05766 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63885 0.00001 0.00000 0.00001 0.00001 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07633 R33 2.07669 0.00003 0.00000 0.00008 0.00008 2.07677 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17279 -0.00082 0.00000 -0.00213 -0.00213 2.17066 A2 2.09383 -0.00025 0.00000 -0.00064 -0.00064 2.09319 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25281 -0.00047 0.00000 -0.00122 -0.00122 2.25159 A5 2.03697 -0.00051 0.00000 -0.00131 -0.00131 2.03566 A6 1.99340 0.00098 0.00000 0.00253 0.00253 1.99593 A7 1.88706 0.00007 0.00000 0.00016 0.00016 1.88722 A8 1.91001 0.00003 0.00000 -0.00026 -0.00026 1.90975 A9 2.03642 -0.00025 0.00000 -0.00033 -0.00033 2.03608 A10 1.85276 0.00037 0.00000 -0.00001 -0.00001 1.85275 A11 1.85167 -0.00037 0.00000 -0.00007 -0.00007 1.85160 A12 1.91630 0.00020 0.00000 0.00054 0.00054 1.91683 A13 1.93286 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95276 -0.00009 0.00000 -0.00024 -0.00024 1.95251 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87964 0.00002 0.00000 0.00006 0.00006 1.87969 A17 1.86951 0.00000 0.00000 -0.00001 -0.00001 1.86951 A18 1.88138 0.00004 0.00000 0.00010 0.00010 1.88148 A19 1.91977 0.00002 0.00000 0.00004 0.00004 1.91981 A20 1.97510 -0.00006 0.00000 -0.00016 -0.00016 1.97494 A21 1.87250 0.00001 0.00000 0.00003 0.00003 1.87253 A22 1.90930 0.00003 0.00000 0.00007 0.00007 1.90937 A23 1.92232 -0.00002 0.00000 -0.00005 -0.00005 1.92228 A24 1.86358 0.00002 0.00000 0.00006 0.00006 1.86364 A25 1.94297 -0.00001 0.00000 -0.00002 -0.00002 1.94295 A26 1.92072 -0.00004 0.00000 -0.00011 -0.00011 1.92061 A27 1.96144 0.00001 0.00000 0.00003 0.00003 1.96147 A28 1.88167 0.00003 0.00000 0.00007 0.00007 1.88174 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87391 0.00001 0.00000 0.00003 0.00003 1.87395 A31 1.91095 0.00000 0.00000 -0.00001 -0.00001 1.91094 A32 1.95812 0.00001 0.00000 0.00003 0.00003 1.95815 A33 1.96239 -0.00005 0.00000 -0.00012 -0.00012 1.96227 A34 1.87421 0.00000 0.00000 0.00000 0.00000 1.87422 A35 1.87503 0.00003 0.00000 0.00007 0.00007 1.87510 A36 1.87922 0.00001 0.00000 0.00004 0.00004 1.87925 A37 2.10210 0.00000 0.00000 -0.00001 -0.00001 2.10209 A38 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A39 2.04529 0.00000 0.00000 0.00001 0.00001 2.04529 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 -0.00001 -0.00001 2.12191 A53 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A54 2.07116 0.00000 0.00000 0.00001 0.00001 2.07117 A55 1.94518 -0.00017 0.00000 -0.00043 -0.00043 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88393 0.00002 0.00000 0.00005 0.00005 1.88398 A60 1.88283 0.00001 0.00000 0.00003 0.00003 1.88286 D1 3.11856 -0.00026 0.00000 0.00005 0.00005 3.11861 D2 -0.02144 0.00027 0.00000 -0.00001 -0.00001 -0.02146 D3 0.00803 -0.00026 0.00000 0.00004 0.00004 0.00807 D4 -3.13197 0.00027 0.00000 -0.00003 -0.00003 -3.13200 D5 2.14472 0.00001 0.00000 0.00003 0.00003 2.14475 D6 -2.06576 -0.00004 0.00000 -0.00010 -0.00010 -2.06585 D7 0.03861 -0.00001 0.00000 -0.00002 -0.00002 0.03859 D8 -1.02669 0.00000 0.00000 -0.00001 -0.00001 -1.02670 D9 1.04602 -0.00005 0.00000 -0.00014 -0.00014 1.04588 D10 -3.13280 -0.00002 0.00000 -0.00006 -0.00006 -3.13286 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87615 0.00058 0.00000 0.00006 0.00006 2.87621 D13 0.68759 0.00048 0.00000 -0.00019 -0.00019 0.68740 D14 1.74377 0.00056 0.00000 0.00006 0.00006 1.74383 D15 -0.26700 0.00006 0.00000 0.00012 0.00012 -0.26688 D16 -2.45557 -0.00004 0.00000 -0.00013 -0.00013 -2.45569 D17 0.96438 0.00015 0.00000 0.00010 0.00010 0.96448 D18 3.06156 0.00014 0.00000 0.00007 0.00007 3.06163 D19 -1.11436 0.00013 0.00000 0.00004 0.00004 -1.11431 D20 -1.06824 -0.00015 0.00000 0.00005 0.00005 -1.06819 D21 1.02894 -0.00016 0.00000 0.00001 0.00001 1.02895 D22 3.13621 -0.00017 0.00000 -0.00001 -0.00001 3.13620 D23 -3.06257 0.00000 0.00000 -0.00013 -0.00013 -3.06269 D24 -0.96539 -0.00001 0.00000 -0.00016 -0.00016 -0.96555 D25 1.14188 -0.00002 0.00000 -0.00019 -0.00019 1.14169 D26 1.03933 0.00011 0.00000 -0.00007 -0.00007 1.03926 D27 -1.10197 0.00011 0.00000 -0.00008 -0.00008 -1.10204 D28 3.13025 0.00010 0.00000 -0.00008 -0.00008 3.13017 D29 -3.14109 -0.00024 0.00000 -0.00012 -0.00012 -3.14121 D30 1.00080 -0.00024 0.00000 -0.00013 -0.00013 1.00067 D31 -1.05017 -0.00025 0.00000 -0.00014 -0.00014 -1.05031 D32 -1.14606 0.00009 0.00000 0.00009 0.00009 -1.14598 D33 2.99582 0.00009 0.00000 0.00008 0.00008 2.99590 D34 0.94486 0.00008 0.00000 0.00007 0.00007 0.94493 D35 -3.09620 -0.00004 0.00000 -0.00010 -0.00010 -3.09631 D36 -1.01101 -0.00004 0.00000 -0.00010 -0.00010 -1.01111 D37 1.07638 -0.00004 0.00000 -0.00011 -0.00011 1.07628 D38 -0.91659 -0.00009 0.00000 -0.00023 -0.00023 -0.91682 D39 1.16860 -0.00009 0.00000 -0.00022 -0.00022 1.16838 D40 -3.02719 -0.00009 0.00000 -0.00023 -0.00023 -3.02742 D41 1.12661 -0.00005 0.00000 -0.00014 -0.00014 1.12647 D42 -3.07138 -0.00005 0.00000 -0.00013 -0.00013 -3.07151 D43 -0.98399 -0.00005 0.00000 -0.00014 -0.00014 -0.98413 D44 -2.90827 0.00002 0.00000 0.00005 0.00005 -2.90822 D45 -0.82920 0.00003 0.00000 0.00007 0.00007 -0.82913 D46 1.29211 0.00002 0.00000 0.00005 0.00005 1.29216 D47 1.22781 0.00002 0.00000 0.00006 0.00006 1.22787 D48 -2.97630 0.00003 0.00000 0.00008 0.00008 -2.97622 D49 -0.85499 0.00002 0.00000 0.00005 0.00005 -0.85493 D50 -0.85209 0.00002 0.00000 0.00004 0.00004 -0.85205 D51 1.22698 0.00002 0.00000 0.00006 0.00006 1.22704 D52 -2.93489 0.00001 0.00000 0.00003 0.00003 -2.93486 D53 1.22913 -0.00007 0.00000 -0.00018 -0.00018 1.22895 D54 -1.91169 -0.00007 0.00000 -0.00019 -0.00019 -1.91189 D55 -2.96477 -0.00006 0.00000 -0.00014 -0.00014 -2.96491 D56 0.17759 -0.00006 0.00000 -0.00015 -0.00015 0.17744 D57 -0.89333 -0.00002 0.00000 -0.00005 -0.00005 -0.89338 D58 2.24903 -0.00002 0.00000 -0.00006 -0.00006 2.24897 D59 -3.13794 -0.00001 0.00000 -0.00001 -0.00001 -3.13796 D60 0.00657 0.00000 0.00000 -0.00001 -0.00001 0.00656 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14010 0.00001 0.00000 0.00001 0.00001 3.14011 D64 -0.00499 0.00001 0.00000 0.00002 0.00002 -0.00497 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13735 0.00000 0.00000 0.00001 0.00001 3.13736 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D81 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D82 0.00105 0.00000 0.00000 0.00000 0.00000 0.00105 Item Value Threshold Converged? Maximum Force 0.019362 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028855 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.205235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356977 0.680569 0.327160 2 6 0 0.443765 -0.177938 0.949124 3 6 0 1.522774 0.097321 1.981266 4 1 0 2.426971 0.440112 1.449703 5 6 0 1.912066 -1.225775 2.684331 6 1 0 2.214334 -1.982828 1.948763 7 1 0 2.744624 -1.087628 3.380831 8 1 0 1.068388 -1.642518 3.248517 9 14 0 1.134145 1.447235 3.298635 10 6 0 -0.409154 0.966034 4.282485 11 1 0 -0.677065 1.742388 5.008752 12 1 0 -1.260096 0.832751 3.604914 13 1 0 -0.277943 0.026647 4.831688 14 6 0 0.890660 3.174676 2.548347 15 1 0 0.911967 3.926545 3.346446 16 1 0 1.682580 3.431730 1.834858 17 1 0 -0.068897 3.273590 2.029884 18 6 0 2.637194 1.558075 4.453264 19 6 0 3.851536 2.104278 3.993581 20 6 0 4.972760 2.193904 4.819207 21 6 0 4.906488 1.738629 6.137666 22 6 0 3.715164 1.195718 6.619836 23 6 0 2.598504 1.107699 5.785201 24 1 0 1.680792 0.682217 6.184640 25 1 0 3.654028 0.841094 7.645905 26 1 0 5.777449 1.808287 6.784452 27 1 0 5.896665 2.620267 4.435891 28 1 0 3.928464 2.471371 2.971349 29 6 0 -1.377883 0.293186 -0.705578 30 1 0 -2.385646 0.622344 -0.416939 31 1 0 -1.163437 0.760957 -1.676638 32 1 0 -1.406798 -0.791941 -0.853991 33 1 0 -0.277008 1.746303 0.534888 34 1 0 0.323460 -1.234671 0.692975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570935 1.518337 0.000000 4 H 3.011360 2.136743 1.103466 0.000000 5 C 3.786682 2.502961 1.548041 2.136496 0.000000 6 H 4.041648 2.718791 2.192335 2.482924 1.097978 7 H 4.698016 3.469105 2.203589 2.482771 1.094235 8 H 3.995338 2.796848 2.199872 3.069012 1.097166 9 Si 3.411874 2.939050 1.925814 2.470677 2.850879 10 C 3.965956 3.625940 3.127718 4.042877 3.570180 11 H 4.811155 4.628660 4.087934 4.898754 4.573458 12 H 3.403300 3.313285 3.304762 4.288772 3.891993 13 H 4.552431 3.954367 3.372311 4.350326 3.312980 14 C 3.565226 3.741290 3.192376 3.323419 4.519483 15 H 4.611145 4.776311 4.110931 4.248304 5.290084 16 H 3.741902 3.917766 3.341445 3.106805 4.739896 17 H 3.115448 3.652932 3.553092 3.820284 4.959516 18 C 5.172988 4.483734 3.080017 3.211762 3.377092 19 C 5.760310 5.107850 3.674291 3.357104 4.070003 20 C 7.132655 6.412096 4.934772 4.572787 5.061595 21 C 7.911102 7.107046 5.605272 5.459959 5.447915 22 C 7.513021 6.689242 5.246845 5.381511 4.960140 23 C 6.221536 5.448248 4.080193 4.389947 3.941026 24 H 6.201820 5.448003 4.246813 4.799482 3.993254 25 H 8.347332 7.496072 6.097834 6.329248 5.650096 26 H 8.977724 8.151339 6.640802 6.446483 6.399821 27 H 7.729950 7.051356 5.614389 5.070421 5.808359 28 H 5.344503 4.821966 3.521892 2.948881 4.221034 29 C 1.502952 2.505673 3.958700 4.375356 4.962105 30 H 2.161613 3.242243 4.615493 5.165156 5.612819 31 H 2.161492 3.218578 4.586546 4.771581 5.694197 32 H 2.159983 2.655712 4.172752 4.639261 4.870605 33 H 1.088730 2.096141 2.837317 3.139192 4.271463 34 H 2.065178 1.093970 2.207318 2.793259 2.547400 6 7 8 9 10 6 H 0.000000 7 H 1.770143 0.000000 8 H 1.765889 1.770644 0.000000 9 Si 3.841131 3.004318 3.090859 0.000000 10 C 4.585274 3.869990 3.171241 1.892429 0.000000 11 H 5.621472 4.729384 4.195548 2.508405 1.096341 12 H 4.768856 4.447005 3.416989 2.490740 1.095888 13 H 4.308212 3.533059 2.665548 2.522363 1.096033 14 C 5.358308 4.722018 4.871056 1.899018 3.094326 15 H 6.210504 5.338703 5.572120 2.489705 3.374337 16 H 5.441799 4.893114 5.303175 2.526192 4.055353 17 H 5.731462 5.362946 5.191012 2.528362 3.242653 18 C 4.357674 2.856816 3.762494 1.898581 3.108040 19 C 4.854497 3.433508 4.726469 2.880776 4.419563 20 C 5.770047 4.219238 5.694675 4.195786 5.546235 21 C 6.216417 4.501281 5.874552 4.730284 5.682838 22 C 5.845902 4.080046 5.140700 4.213704 4.746152 23 C 4.941376 3.259111 4.042241 2.905622 3.365149 24 H 5.032870 3.482159 3.794766 3.035309 2.840179 25 H 6.519561 4.768421 5.673701 5.061222 5.276139 26 H 7.102973 5.400832 6.825405 5.817349 6.726312 27 H 6.397957 4.979659 6.549310 5.034973 6.520995 28 H 4.880964 3.773013 5.018062 2.994026 4.774939 29 C 5.012962 5.966611 5.036473 4.865782 5.125616 30 H 5.791656 6.608080 5.522274 5.184096 5.109719 31 H 5.664029 6.653435 5.917338 5.522970 6.010170 32 H 4.731410 5.937630 4.866272 5.358601 5.519888 33 H 4.702366 5.026014 4.545106 3.117546 3.830244 34 H 2.390010 3.620528 2.692963 3.826133 4.273688 11 12 13 14 15 11 H 0.000000 12 H 1.771475 0.000000 13 H 1.770429 1.766183 0.000000 14 C 3.250047 3.350627 4.060711 0.000000 15 H 3.171565 3.788961 4.339474 1.096687 0.000000 16 H 4.300628 4.306638 4.941582 1.096485 1.767367 17 H 3.404129 3.139645 4.293768 1.095143 1.766856 18 C 3.365539 4.053969 3.314589 3.048359 3.132269 19 C 4.655079 5.281725 4.698039 3.464280 3.518595 20 C 5.671007 6.494285 5.680409 4.773076 4.654150 21 C 5.696537 6.727719 5.613804 5.574255 5.341731 22 C 4.710214 5.828783 4.528698 5.335834 5.102001 23 C 3.425647 4.440500 3.217423 4.203135 4.091188 24 H 2.840100 3.914904 2.469189 4.478760 4.378596 25 H 5.150269 6.362255 4.903421 6.250352 5.960223 26 H 6.694640 7.783840 6.607216 6.610015 6.322959 27 H 6.656784 7.423272 6.708898 5.378687 5.266922 28 H 5.088549 5.477923 5.208781 3.146716 3.370087 29 C 5.936741 4.345727 5.651745 4.902785 5.904542 30 H 5.797573 4.181678 5.687297 5.103087 5.996253 31 H 6.774525 5.282924 6.609207 5.281652 6.289644 32 H 6.428614 4.747945 5.854173 5.708613 6.729372 33 H 4.491717 3.350537 4.628143 2.730882 3.751263 34 H 5.337589 3.906567 4.368243 4.817309 5.833129 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358261 4.017299 0.000000 19 C 3.335653 4.537972 1.408641 0.000000 20 C 4.611272 5.862112 2.448073 1.395290 0.000000 21 C 5.636872 6.632077 2.831873 2.417380 1.396425 22 C 5.659254 6.301137 2.446908 2.782318 2.412507 23 C 4.673889 5.090040 1.406553 2.402739 2.783896 24 H 5.145913 5.199868 2.163214 3.396339 3.871260 25 H 6.660800 7.163581 3.426510 3.869640 3.399907 26 H 6.625857 7.676769 3.918959 3.403778 2.158335 27 H 5.018202 6.465573 3.428222 2.155096 1.087345 28 H 2.694047 4.184353 2.167386 1.088869 2.140589 29 C 5.066627 4.251942 6.658411 7.260094 8.629406 30 H 5.432651 4.287583 7.058568 7.781468 9.166960 31 H 5.250090 4.609734 7.256438 7.688033 9.049986 32 H 5.883329 5.160936 7.074136 7.716029 9.044291 33 H 2.893195 2.147308 4.886888 5.397739 6.790862 34 H 4.992635 4.718653 5.224229 5.872810 7.099078 21 22 23 24 25 21 C 0.000000 22 C 1.395168 0.000000 23 C 2.418490 1.396887 0.000000 24 H 3.394603 2.142836 1.087558 0.000000 25 H 2.156156 1.087342 2.155790 2.460527 0.000000 26 H 1.087086 2.157628 3.405146 4.290734 2.487264 27 H 2.157262 3.399693 3.871223 4.958603 4.301055 28 H 3.393967 3.870950 3.397964 4.310260 4.958286 29 C 9.402798 8.967462 7.655409 7.548638 9.765633 30 H 9.868341 9.330854 7.971439 7.753731 10.076455 31 H 9.942997 9.634378 8.363699 8.360355 10.494008 32 H 9.754211 9.275957 7.983103 7.826154 10.026315 33 H 7.632812 7.298437 6.020147 6.073299 8.175513 34 H 7.712932 7.248319 6.049238 5.972871 7.984029 26 27 28 29 30 26 H 0.000000 27 H 2.487823 0.000000 28 H 4.289310 2.457818 0.000000 29 C 10.468756 9.207011 6.813340 0.000000 30 H 10.950004 9.805015 7.400498 1.098747 0.000000 31 H 10.993763 9.521822 7.103292 1.098979 1.760638 32 H 10.803721 9.641918 7.331265 1.095610 1.774644 33 H 8.701571 7.354990 4.914068 2.205047 2.572082 34 H 8.724200 7.741485 5.649937 2.680460 3.466939 31 32 33 34 31 H 0.000000 32 H 1.774109 0.000000 33 H 2.578276 3.106138 0.000000 34 H 3.436344 2.362817 3.044957 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2661346 0.3029243 0.2989449 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6757258843 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000287 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000023 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937201823 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005056817 0.006682547 -0.005738211 2 6 0.004411689 -0.006529060 0.006359331 3 6 0.001526859 -0.001705949 -0.000346923 4 1 -0.000462734 0.001320991 0.000092298 5 6 0.000112665 0.000052617 0.000058330 6 1 -0.000013824 0.000010175 -0.000000710 7 1 0.000017036 -0.000031785 0.000013882 8 1 -0.000001088 -0.000004219 0.000011681 9 14 0.000061850 -0.000052001 0.000025964 10 6 -0.000012729 -0.000019860 -0.000029864 11 1 0.000045727 -0.000050803 0.000063061 12 1 -0.000044261 0.000086727 0.000016377 13 1 -0.000029299 -0.000050967 -0.000084217 14 6 -0.000025035 0.000006737 -0.000004219 15 1 0.000031968 0.000009698 -0.000002305 16 1 -0.000025621 -0.000016497 -0.000024238 17 1 -0.000015605 0.000030619 0.000036021 18 6 -0.000028554 0.000026152 0.000036906 19 6 0.000012979 -0.000052912 -0.000013016 20 6 -0.000005024 0.000003484 0.000004600 21 6 -0.000005154 -0.000000242 0.000001047 22 6 0.000000040 0.000001650 -0.000001758 23 6 -0.000020046 0.000070525 0.000018732 24 1 0.000001415 -0.000009628 -0.000002379 25 1 -0.000000345 -0.000003148 0.000000253 26 1 -0.000001956 0.000001394 0.000002094 27 1 -0.000002211 0.000003866 0.000002917 28 1 -0.000001594 0.000001113 0.000002606 29 6 -0.000486085 0.000328044 -0.000412445 30 1 -0.000018836 -0.000038280 -0.000055856 31 1 -0.000066656 -0.000005986 -0.000000435 32 1 0.000046038 0.000003705 0.000011853 33 1 -0.000236444 0.000342614 -0.000206572 34 1 0.000291650 -0.000411320 0.000165194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006682547 RMS 0.001448855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011228193 RMS 0.000863584 Search for a local minimum. Step number 173 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845465 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05740 0.00028 0.00000 0.00124 0.00124 2.05864 R4 2.86924 0.00064 0.00000 0.00287 0.00287 2.87211 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92537 0.00005 0.00000 0.00022 0.00022 2.92559 R8 3.63926 0.00002 0.00000 0.00011 0.00011 3.63937 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06780 0.00002 0.00000 0.00008 0.00008 2.06788 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57617 0.00002 0.00000 0.00009 0.00009 3.57626 R13 3.58862 0.00003 0.00000 0.00015 0.00015 3.58877 R14 3.58780 0.00000 0.00000 -0.00001 -0.00001 3.58779 R15 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07178 R16 2.07093 0.00001 0.00000 0.00006 0.00006 2.07098 R17 2.07120 -0.00001 0.00000 -0.00002 -0.00002 2.07118 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07246 R19 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R20 2.06952 0.00000 0.00000 -0.00001 -0.00001 2.06951 R21 2.66195 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65800 -0.00001 0.00000 -0.00003 -0.00003 2.65797 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07677 -0.00002 0.00000 -0.00008 -0.00008 2.07669 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17066 0.00048 0.00000 0.00213 0.00213 2.17279 A2 2.09319 0.00014 0.00000 0.00064 0.00064 2.09383 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25159 0.00027 0.00000 0.00121 0.00121 2.25281 A5 2.03566 0.00029 0.00000 0.00131 0.00131 2.03697 A6 1.99593 -0.00057 0.00000 -0.00252 -0.00252 1.99340 A7 1.88722 -0.00003 0.00000 -0.00017 -0.00017 1.88705 A8 1.90975 0.00019 0.00000 0.00027 0.00027 1.91001 A9 2.03608 -0.00005 0.00000 0.00031 0.00031 2.03639 A10 1.85275 0.00038 0.00000 0.00002 0.00002 1.85277 A11 1.85160 -0.00033 0.00000 0.00006 0.00006 1.85166 A12 1.91683 -0.00013 0.00000 -0.00051 -0.00051 1.91632 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93286 A14 1.95251 0.00005 0.00000 0.00024 0.00024 1.95276 A15 1.94423 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87969 -0.00001 0.00000 -0.00006 -0.00006 1.87964 A17 1.86951 0.00000 0.00000 0.00000 0.00000 1.86951 A18 1.88148 -0.00002 0.00000 -0.00010 -0.00010 1.88138 A19 1.91981 -0.00001 0.00000 -0.00002 -0.00002 1.91978 A20 1.97494 0.00003 0.00000 0.00012 0.00012 1.97507 A21 1.87253 -0.00001 0.00000 -0.00002 -0.00002 1.87251 A22 1.90937 -0.00001 0.00000 -0.00005 -0.00005 1.90932 A23 1.92228 0.00001 0.00000 0.00003 0.00003 1.92231 A24 1.86364 -0.00001 0.00000 -0.00006 -0.00006 1.86358 A25 1.94295 0.00001 0.00000 0.00003 0.00003 1.94298 A26 1.92061 0.00003 0.00000 0.00012 0.00012 1.92072 A27 1.96147 -0.00001 0.00000 -0.00005 -0.00005 1.96142 A28 1.88174 -0.00002 0.00000 -0.00007 -0.00007 1.88166 A29 1.87994 0.00000 0.00000 0.00001 0.00001 1.87994 A30 1.87395 -0.00001 0.00000 -0.00003 -0.00003 1.87392 A31 1.91094 0.00001 0.00000 0.00002 0.00002 1.91097 A32 1.95815 -0.00001 0.00000 -0.00004 -0.00004 1.95811 A33 1.96227 0.00003 0.00000 0.00012 0.00012 1.96239 A34 1.87422 0.00000 0.00000 -0.00001 -0.00001 1.87421 A35 1.87510 -0.00002 0.00000 -0.00007 -0.00007 1.87503 A36 1.87925 -0.00001 0.00000 -0.00004 -0.00004 1.87921 A37 2.10209 0.00000 0.00000 0.00001 0.00001 2.10210 A38 2.13580 0.00000 0.00000 -0.00001 -0.00001 2.13579 A39 2.04529 0.00000 0.00000 0.00000 0.00000 2.04529 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 0.00001 0.00001 2.12192 A53 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A54 2.07117 0.00000 0.00000 0.00000 0.00000 2.07116 A55 1.94474 0.00010 0.00000 0.00043 0.00043 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88398 -0.00001 0.00000 -0.00005 -0.00005 1.88393 A60 1.88286 -0.00001 0.00000 -0.00003 -0.00003 1.88284 D1 3.11861 -0.00029 0.00000 -0.00005 -0.00005 3.11855 D2 -0.02146 0.00028 0.00000 0.00004 0.00004 -0.02142 D3 0.00807 -0.00029 0.00000 -0.00006 -0.00006 0.00801 D4 -3.13200 0.00028 0.00000 0.00003 0.00003 -3.13196 D5 2.14475 -0.00004 0.00000 -0.00017 -0.00017 2.14457 D6 -2.06585 -0.00001 0.00000 -0.00005 -0.00005 -2.06590 D7 0.03859 -0.00003 0.00000 -0.00012 -0.00012 0.03847 D8 -1.02670 -0.00003 0.00000 -0.00012 -0.00012 -1.02682 D9 1.04588 0.00000 0.00000 0.00001 0.00001 1.04589 D10 -3.13286 -0.00001 0.00000 -0.00006 -0.00006 -3.13293 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87621 0.00054 0.00000 -0.00007 -0.00007 2.87614 D13 0.68740 0.00059 0.00000 0.00015 0.00015 0.68756 D14 1.74383 0.00052 0.00000 -0.00009 -0.00009 1.74374 D15 -0.26688 -0.00002 0.00000 -0.00016 -0.00016 -0.26704 D16 -2.45569 0.00003 0.00000 0.00007 0.00007 -2.45563 D17 0.96448 0.00008 0.00000 -0.00015 -0.00015 0.96433 D18 3.06163 0.00009 0.00000 -0.00011 -0.00011 3.06151 D19 -1.11431 0.00009 0.00000 -0.00009 -0.00009 -1.11440 D20 -1.06819 -0.00018 0.00000 -0.00010 -0.00010 -1.06829 D21 1.02895 -0.00018 0.00000 -0.00006 -0.00006 1.02890 D22 3.13620 -0.00017 0.00000 -0.00004 -0.00004 3.13616 D23 -3.06269 0.00007 0.00000 0.00007 0.00007 -3.06263 D24 -0.96555 0.00007 0.00000 0.00010 0.00010 -0.96544 D25 1.14169 0.00008 0.00000 0.00013 0.00013 1.14182 D26 1.03926 0.00011 0.00000 -0.00009 -0.00009 1.03917 D27 -1.10204 0.00011 0.00000 -0.00010 -0.00010 -1.10215 D28 3.13017 0.00012 0.00000 -0.00009 -0.00009 3.13008 D29 -3.14121 -0.00021 0.00000 -0.00007 -0.00007 -3.14129 D30 1.00067 -0.00021 0.00000 -0.00008 -0.00008 1.00059 D31 -1.05031 -0.00021 0.00000 -0.00006 -0.00006 -1.05037 D32 -1.14598 0.00000 0.00000 -0.00026 -0.00026 -1.14624 D33 2.99590 0.00000 0.00000 -0.00027 -0.00027 2.99563 D34 0.94493 0.00000 0.00000 -0.00025 -0.00025 0.94467 D35 -3.09631 -0.00007 0.00000 -0.00032 -0.00032 -3.09663 D36 -1.01111 -0.00007 0.00000 -0.00032 -0.00032 -1.01143 D37 1.07628 -0.00007 0.00000 -0.00032 -0.00032 1.07596 D38 -0.91682 -0.00005 0.00000 -0.00022 -0.00022 -0.91704 D39 1.16838 -0.00005 0.00000 -0.00022 -0.00022 1.16816 D40 -3.02742 -0.00005 0.00000 -0.00021 -0.00021 -3.02763 D41 1.12647 -0.00007 0.00000 -0.00030 -0.00030 1.12617 D42 -3.07151 -0.00007 0.00000 -0.00030 -0.00030 -3.07181 D43 -0.98413 -0.00007 0.00000 -0.00029 -0.00029 -0.98442 D44 -2.90822 0.00003 0.00000 0.00013 0.00013 -2.90809 D45 -0.82913 0.00002 0.00000 0.00011 0.00011 -0.82902 D46 1.29216 0.00003 0.00000 0.00012 0.00012 1.29228 D47 1.22787 0.00002 0.00000 0.00011 0.00011 1.22798 D48 -2.97622 0.00002 0.00000 0.00009 0.00009 -2.97613 D49 -0.85493 0.00002 0.00000 0.00010 0.00010 -0.85483 D50 -0.85205 0.00003 0.00000 0.00013 0.00013 -0.85192 D51 1.22704 0.00003 0.00000 0.00011 0.00011 1.22715 D52 -2.93486 0.00003 0.00000 0.00012 0.00012 -2.93473 D53 1.22895 -0.00004 0.00000 -0.00016 -0.00016 1.22878 D54 -1.91189 -0.00004 0.00000 -0.00018 -0.00018 -1.91207 D55 -2.96491 -0.00004 0.00000 -0.00019 -0.00019 -2.96510 D56 0.17744 -0.00005 0.00000 -0.00021 -0.00021 0.17723 D57 -0.89338 -0.00006 0.00000 -0.00027 -0.00027 -0.89365 D58 2.24897 -0.00006 0.00000 -0.00029 -0.00029 2.24868 D59 -3.13796 0.00000 0.00000 -0.00002 -0.00002 -3.13797 D60 0.00656 0.00000 0.00000 -0.00002 -0.00002 0.00654 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14011 0.00000 0.00000 0.00002 0.00002 3.14013 D64 -0.00497 0.00001 0.00000 0.00003 0.00003 -0.00494 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13736 0.00000 0.00000 0.00001 0.00001 3.13737 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D70 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D72 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D78 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 D81 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D82 0.00105 0.00000 0.00000 -0.00001 -0.00001 0.00104 Item Value Threshold Converged? Maximum Force 0.011228 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029048 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-3.631865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369909 0.688442 0.314653 2 6 0 0.447788 -0.184402 0.951505 3 6 0 1.527038 0.093402 1.984949 4 1 0 2.431164 0.436149 1.453313 5 6 0 1.917178 -1.228298 2.690422 6 1 0 2.220398 -1.986225 1.956191 7 1 0 2.749307 -1.088535 3.387176 8 1 0 1.073556 -1.644862 3.254882 9 14 0 1.136971 1.444582 3.300675 10 6 0 -0.406477 0.963444 4.284411 11 1 0 -0.675049 1.740258 5.009932 12 1 0 -1.257212 0.829136 3.606733 13 1 0 -0.274943 0.024595 4.834432 14 6 0 0.892658 3.171186 2.548530 15 1 0 0.913280 3.923903 3.345859 16 1 0 1.684657 3.427953 1.835035 17 1 0 -0.066771 3.269122 2.029653 18 6 0 2.639480 1.557664 4.455779 19 6 0 3.853716 2.103937 3.995939 20 6 0 4.974532 2.195202 4.821934 21 6 0 4.907935 1.741553 6.140930 22 6 0 3.716703 1.198613 6.623260 23 6 0 2.600459 1.108949 5.788252 24 1 0 1.682805 0.683469 6.187826 25 1 0 3.655311 0.845243 7.649746 26 1 0 5.778577 1.812490 6.788005 27 1 0 5.898375 2.621578 4.438482 28 1 0 3.930889 2.469785 2.973281 29 6 0 -1.391183 0.299797 -0.719300 30 1 0 -2.399335 0.628639 -0.431723 31 1 0 -1.176678 0.766771 -1.690684 32 1 0 -1.419426 -0.785466 -0.866740 33 1 0 -0.292380 1.755521 0.519814 34 1 0 0.330460 -1.242968 0.698263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596608 1.519856 0.000000 4 H 3.034174 2.137914 1.103430 0.000000 5 C 3.814307 2.504528 1.548158 2.136587 0.000000 6 H 4.069175 2.719947 2.192356 2.482984 1.097949 7 H 4.725204 3.470870 2.203895 2.483083 1.094275 8 H 4.021548 2.798227 2.199986 3.069098 1.097197 9 Si 3.429106 2.940606 1.925870 2.470753 2.850512 10 C 3.979440 3.627062 3.127775 4.042940 3.569861 11 H 4.821315 4.629893 4.088012 4.898857 4.572974 12 H 3.412461 3.314289 3.305077 4.289029 3.892224 13 H 4.569257 3.955141 3.372154 4.350213 3.312388 14 C 3.570476 3.742775 3.192619 3.323692 4.519428 15 H 4.615517 4.777843 4.111145 4.248544 5.289857 16 H 3.746695 3.919129 3.341638 3.107068 4.739876 17 H 3.113363 3.654312 3.553509 3.820678 4.959784 18 C 5.192389 4.485337 3.080031 3.211852 3.376358 19 C 5.778797 5.109346 3.674202 3.357099 4.069194 20 C 7.151850 6.413591 4.934700 4.572810 5.060742 21 C 7.931594 7.108611 5.605269 5.460057 5.447076 22 C 7.533870 6.690839 5.246908 5.381664 4.959374 23 C 6.241811 5.449851 4.080279 4.390104 3.940323 24 H 6.221561 5.449543 4.246953 4.799669 3.992695 25 H 8.368427 7.497653 6.097928 6.329429 5.649386 26 H 8.998425 8.152890 6.640798 6.446583 6.398983 27 H 7.748185 7.052761 5.614275 5.070393 5.807511 28 H 5.360816 4.823306 3.521718 2.948754 4.220291 29 C 1.504361 2.531373 3.983915 4.398770 4.990644 30 H 2.163151 3.268098 4.641464 5.188847 5.641657 31 H 2.162958 3.244192 4.612352 4.796932 5.722442 32 H 2.160921 2.674655 4.193589 4.658544 4.897186 33 H 1.089385 2.120732 2.866974 3.166995 4.300798 34 H 2.089981 1.094742 2.207543 2.793294 2.546878 6 7 8 9 10 6 H 0.000000 7 H 1.770116 0.000000 8 H 1.765893 1.770634 0.000000 9 Si 3.840819 3.003962 3.090434 0.000000 10 C 4.584935 3.869705 3.170754 1.892475 0.000000 11 H 5.620999 4.728807 4.194861 2.508466 1.096336 12 H 4.769100 4.447230 3.417154 2.490895 1.095918 13 H 4.307481 3.532661 2.664678 2.522354 1.096020 14 C 5.358419 4.721832 4.870931 1.899098 3.094376 15 H 6.210423 5.338280 5.571814 2.489802 3.374457 16 H 5.441969 4.892983 5.303099 2.526227 4.055378 17 H 5.731947 5.363053 5.191220 2.528525 3.242759 18 C 4.356917 2.855931 3.761708 1.898575 3.108106 19 C 4.853630 3.432519 4.725669 2.880771 4.419636 20 C 5.769062 4.218185 5.693800 4.195775 5.546297 21 C 6.215402 4.500248 5.873631 4.730265 5.682877 22 C 5.844968 4.079110 5.139800 4.213678 4.746170 23 C 4.940571 3.258260 4.041395 2.905596 3.365171 24 H 5.032197 3.481532 3.794004 3.035270 2.840154 25 H 6.518647 4.767583 5.672822 5.061191 5.276132 26 H 7.101923 5.399821 6.824476 5.817330 6.726348 27 H 6.396963 4.978636 6.548458 5.034967 6.521067 28 H 4.880193 3.772146 5.017367 2.994029 4.775026 29 C 5.042585 5.994519 5.064657 4.884905 5.142683 30 H 5.820789 6.636353 5.551651 5.205960 5.130838 31 H 5.693752 6.681330 5.944590 5.543110 6.027740 32 H 4.760156 5.963722 4.892984 5.373605 5.533453 33 H 4.730529 5.055915 4.572634 3.142120 3.848713 34 H 2.388866 3.620071 2.692584 3.827001 4.274551 11 12 13 14 15 11 H 0.000000 12 H 1.771448 0.000000 13 H 1.770419 1.766178 0.000000 14 C 3.250194 3.350661 4.060748 0.000000 15 H 3.171787 3.789020 4.339623 1.096696 0.000000 16 H 4.300756 4.306664 4.941584 1.096479 1.767365 17 H 3.404334 3.139723 4.293841 1.095138 1.766816 18 C 3.365491 4.054114 3.314746 3.048351 3.132216 19 C 4.655122 5.281873 4.698144 3.464373 3.518671 20 C 5.670986 6.494419 5.680552 4.773113 4.654135 21 C 5.696391 6.727830 5.614009 5.574195 5.341568 22 C 4.709956 5.828874 4.528957 5.335700 5.101739 23 C 3.425389 4.440602 3.217691 4.203000 4.090944 24 H 2.839667 3.914966 2.469527 4.478565 4.378283 25 H 5.149921 6.362318 4.903708 6.250174 5.959893 26 H 6.694479 7.783945 6.607429 6.609948 6.322780 27 H 6.656815 7.423414 6.709020 5.378773 5.266977 28 H 5.088696 5.478082 5.208825 3.146940 3.370347 29 C 5.950788 4.360356 5.671478 4.913198 5.913562 30 H 5.815537 4.201639 5.710543 5.116998 6.008520 31 H 6.789519 5.298396 6.628807 5.294742 6.300966 32 H 6.439616 4.758698 5.871065 5.715321 6.735404 33 H 4.506421 3.364246 4.648906 2.743011 3.760588 34 H 5.338649 3.908134 4.368194 4.819160 5.834895 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358269 4.017334 0.000000 19 C 3.335767 4.538078 1.408629 0.000000 20 C 4.611347 5.862156 2.448058 1.395287 0.000000 21 C 5.636861 6.632026 2.831861 2.417372 1.396418 22 C 5.659175 6.301024 2.446896 2.782301 2.412488 23 C 4.673799 5.089944 1.406539 2.402715 2.783871 24 H 5.145773 5.199713 2.163199 3.396315 3.871235 25 H 6.660686 7.163416 3.426497 3.869623 3.399890 26 H 6.625845 7.676704 3.918947 3.403772 2.158331 27 H 5.018326 6.465658 3.428208 2.155093 1.087345 28 H 2.694299 4.184574 2.167373 1.088866 2.140585 29 C 5.076492 4.257663 6.679066 7.279928 8.649865 30 H 5.445488 4.297834 7.080990 7.802650 9.188523 31 H 5.263062 4.618935 7.277883 7.709122 9.071494 32 H 5.889636 5.163182 7.091840 7.733067 9.062455 33 H 2.904394 2.149767 4.911901 5.421711 6.814831 34 H 4.994356 4.721159 5.224370 5.872799 7.098808 21 22 23 24 25 21 C 0.000000 22 C 1.395156 0.000000 23 C 2.418473 1.396881 0.000000 24 H 3.394585 2.142829 1.087558 0.000000 25 H 2.156145 1.087342 2.155786 2.460521 0.000000 26 H 1.087086 2.157617 3.405130 4.290717 2.487252 27 H 2.157255 3.399674 3.871198 4.958579 4.301037 28 H 3.393957 3.870930 3.397938 4.310233 4.958266 29 C 9.424452 8.989524 7.676989 7.570005 9.788030 30 H 9.891135 9.354334 7.994794 7.777229 10.100287 31 H 9.965285 9.656776 8.385603 8.381796 10.516554 32 H 9.773882 9.296047 8.002325 7.845285 10.047024 33 H 7.657703 7.323588 6.045082 6.097295 8.200536 34 H 7.712539 7.248002 6.049165 5.972879 7.983631 26 27 28 29 30 26 H 0.000000 27 H 2.487817 0.000000 28 H 4.289302 2.457815 0.000000 29 C 10.490630 9.226648 6.831431 0.000000 30 H 10.972886 9.825614 7.419947 1.098730 0.000000 31 H 11.016228 9.542713 7.123206 1.098938 1.760384 32 H 10.823851 9.659376 7.346311 1.095596 1.774585 33 H 8.726396 7.377768 4.936160 2.204973 2.571876 34 H 8.723689 7.741164 5.650073 2.711764 3.497365 31 32 33 34 31 H 0.000000 32 H 1.774049 0.000000 33 H 2.577967 3.106345 0.000000 34 H 3.466639 2.391787 3.067688 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2654158 0.3019653 0.2979938 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5865653152 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936976284 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011330046 -0.011104239 0.007109764 2 6 -0.011988503 0.011387703 -0.006475307 3 6 0.000472933 -0.001279243 -0.001229029 4 1 -0.000450107 0.001385448 0.000066938 5 6 -0.000114759 -0.000065364 -0.000108740 6 1 0.000006042 -0.000020875 -0.000011140 7 1 -0.000003643 0.000053278 -0.000051704 8 1 0.000021418 0.000020265 -0.000004818 9 14 -0.000155740 0.000090829 -0.000030948 10 6 -0.000023663 -0.000033202 -0.000048510 11 1 0.000065867 -0.000044598 0.000073067 12 1 0.000016566 0.000083669 -0.000002005 13 1 -0.000032008 -0.000058864 -0.000065229 14 6 -0.000002050 -0.000038923 -0.000038654 15 1 0.000036584 -0.000008951 0.000000354 16 1 -0.000019217 -0.000010626 -0.000026236 17 1 -0.000022794 -0.000025316 0.000025641 18 6 -0.000023528 0.000010535 0.000023246 19 6 0.000022638 -0.000053662 -0.000021389 20 6 0.000000649 0.000008037 -0.000000203 21 6 0.000003796 0.000002432 0.000002761 22 6 -0.000003981 -0.000000223 0.000006712 23 6 -0.000029899 0.000060362 0.000031320 24 1 0.000001426 -0.000009130 -0.000003441 25 1 -0.000000971 -0.000002898 0.000000010 26 1 -0.000001848 0.000001469 0.000001560 27 1 -0.000002729 0.000004209 0.000002755 28 1 -0.000001645 0.000003407 0.000000038 29 6 0.000832030 -0.000564522 0.000719376 30 1 0.000027062 0.000015444 0.000118861 31 1 0.000087927 0.000059618 0.000012972 32 1 -0.000033465 0.000000127 -0.000066237 33 1 0.000458762 -0.000580040 0.000306584 34 1 -0.000473198 0.000713842 -0.000318371 ------------------------------------------------------------------- Cartesian Forces: Max 0.011988503 RMS 0.002477763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019362445 RMS 0.001477805 Search for a local minimum. Step number 174 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847123 RMS(Int)= 0.00000916 Iteration 2 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05864 -0.00048 0.00000 -0.00124 -0.00124 2.05740 R4 2.87211 -0.00111 0.00000 -0.00287 -0.00287 2.86924 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92559 -0.00009 0.00000 -0.00022 -0.00022 2.92537 R8 3.63937 -0.00004 0.00000 -0.00010 -0.00010 3.63926 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06788 -0.00003 0.00000 -0.00008 -0.00008 2.06780 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57626 -0.00003 0.00000 -0.00009 -0.00009 3.57617 R13 3.58877 -0.00006 0.00000 -0.00015 -0.00015 3.58863 R14 3.58779 0.00000 0.00000 0.00001 0.00001 3.58779 R15 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R16 2.07098 -0.00002 0.00000 -0.00006 -0.00006 2.07093 R17 2.07118 0.00001 0.00000 0.00003 0.00003 2.07120 R18 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06951 0.00000 0.00000 0.00001 0.00001 2.06952 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65797 0.00001 0.00000 0.00002 0.00002 2.65800 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R24 2.05766 0.00000 0.00000 0.00001 0.00001 2.05766 R25 2.63885 0.00001 0.00000 0.00001 0.00001 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07633 R33 2.07669 0.00003 0.00000 0.00008 0.00008 2.07677 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17279 -0.00082 0.00000 -0.00213 -0.00213 2.17067 A2 2.09383 -0.00025 0.00000 -0.00064 -0.00064 2.09319 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25281 -0.00047 0.00000 -0.00122 -0.00122 2.25159 A5 2.03697 -0.00051 0.00000 -0.00131 -0.00131 2.03567 A6 1.99340 0.00098 0.00000 0.00253 0.00253 1.99593 A7 1.88705 0.00007 0.00000 0.00016 0.00016 1.88721 A8 1.91001 0.00003 0.00000 -0.00026 -0.00026 1.90976 A9 2.03639 -0.00025 0.00000 -0.00033 -0.00033 2.03606 A10 1.85277 0.00037 0.00000 -0.00001 -0.00001 1.85276 A11 1.85166 -0.00037 0.00000 -0.00007 -0.00007 1.85160 A12 1.91632 0.00020 0.00000 0.00054 0.00054 1.91686 A13 1.93286 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95276 -0.00009 0.00000 -0.00024 -0.00024 1.95251 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87964 0.00002 0.00000 0.00006 0.00006 1.87970 A17 1.86951 0.00000 0.00000 -0.00001 -0.00001 1.86950 A18 1.88138 0.00004 0.00000 0.00010 0.00010 1.88148 A19 1.91978 0.00002 0.00000 0.00004 0.00004 1.91982 A20 1.97507 -0.00006 0.00000 -0.00016 -0.00016 1.97491 A21 1.87251 0.00001 0.00000 0.00003 0.00003 1.87254 A22 1.90932 0.00003 0.00000 0.00007 0.00007 1.90940 A23 1.92231 -0.00002 0.00000 -0.00005 -0.00005 1.92226 A24 1.86358 0.00002 0.00000 0.00006 0.00006 1.86364 A25 1.94298 -0.00001 0.00000 -0.00002 -0.00002 1.94296 A26 1.92072 -0.00004 0.00000 -0.00011 -0.00011 1.92062 A27 1.96142 0.00001 0.00000 0.00003 0.00003 1.96145 A28 1.88166 0.00003 0.00000 0.00007 0.00007 1.88174 A29 1.87994 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87392 0.00001 0.00000 0.00003 0.00003 1.87395 A31 1.91097 0.00000 0.00000 -0.00001 -0.00001 1.91096 A32 1.95811 0.00001 0.00000 0.00003 0.00003 1.95813 A33 1.96239 -0.00005 0.00000 -0.00012 -0.00012 1.96227 A34 1.87421 0.00000 0.00000 0.00000 0.00000 1.87422 A35 1.87503 0.00003 0.00000 0.00007 0.00007 1.87510 A36 1.87921 0.00001 0.00000 0.00004 0.00004 1.87925 A37 2.10210 0.00000 0.00000 -0.00001 -0.00001 2.10210 A38 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A39 2.04529 0.00000 0.00000 0.00001 0.00001 2.04529 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09838 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12192 0.00000 0.00000 -0.00001 -0.00001 2.12191 A53 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A54 2.07116 0.00000 0.00000 0.00001 0.00001 2.07117 A55 1.94518 -0.00017 0.00000 -0.00043 -0.00043 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88393 0.00002 0.00000 0.00005 0.00005 1.88398 A60 1.88284 0.00001 0.00000 0.00003 0.00003 1.88286 D1 3.11855 -0.00026 0.00000 0.00005 0.00005 3.11860 D2 -0.02142 0.00027 0.00000 -0.00001 -0.00001 -0.02143 D3 0.00801 -0.00026 0.00000 0.00004 0.00004 0.00804 D4 -3.13196 0.00027 0.00000 -0.00003 -0.00003 -3.13199 D5 2.14457 0.00001 0.00000 0.00003 0.00003 2.14460 D6 -2.06590 -0.00004 0.00000 -0.00010 -0.00010 -2.06600 D7 0.03847 -0.00001 0.00000 -0.00002 -0.00002 0.03845 D8 -1.02682 0.00000 0.00000 -0.00001 -0.00001 -1.02683 D9 1.04589 -0.00005 0.00000 -0.00013 -0.00013 1.04575 D10 -3.13293 -0.00002 0.00000 -0.00006 -0.00006 -3.13299 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87614 0.00058 0.00000 0.00006 0.00006 2.87620 D13 0.68756 0.00048 0.00000 -0.00019 -0.00019 0.68737 D14 1.74374 0.00056 0.00000 0.00006 0.00006 1.74380 D15 -0.26704 0.00006 0.00000 0.00012 0.00012 -0.26692 D16 -2.45563 -0.00004 0.00000 -0.00013 -0.00013 -2.45575 D17 0.96433 0.00015 0.00000 0.00010 0.00010 0.96443 D18 3.06151 0.00014 0.00000 0.00007 0.00007 3.06158 D19 -1.11440 0.00013 0.00000 0.00004 0.00004 -1.11436 D20 -1.06829 -0.00015 0.00000 0.00005 0.00005 -1.06824 D21 1.02890 -0.00016 0.00000 0.00002 0.00002 1.02891 D22 3.13616 -0.00017 0.00000 -0.00001 -0.00001 3.13615 D23 -3.06263 0.00000 0.00000 -0.00013 -0.00013 -3.06275 D24 -0.96544 -0.00001 0.00000 -0.00016 -0.00016 -0.96560 D25 1.14182 -0.00002 0.00000 -0.00019 -0.00019 1.14164 D26 1.03917 0.00011 0.00000 -0.00007 -0.00007 1.03910 D27 -1.10215 0.00011 0.00000 -0.00008 -0.00008 -1.10222 D28 3.13008 0.00010 0.00000 -0.00008 -0.00008 3.13000 D29 -3.14129 -0.00024 0.00000 -0.00012 -0.00012 -3.14141 D30 1.00059 -0.00024 0.00000 -0.00013 -0.00013 1.00045 D31 -1.05037 -0.00025 0.00000 -0.00014 -0.00014 -1.05051 D32 -1.14624 0.00009 0.00000 0.00009 0.00009 -1.14615 D33 2.99563 0.00009 0.00000 0.00008 0.00008 2.99571 D34 0.94467 0.00009 0.00000 0.00007 0.00007 0.94474 D35 -3.09663 -0.00004 0.00000 -0.00010 -0.00010 -3.09673 D36 -1.01143 -0.00004 0.00000 -0.00009 -0.00009 -1.01152 D37 1.07596 -0.00004 0.00000 -0.00010 -0.00010 1.07586 D38 -0.91704 -0.00009 0.00000 -0.00023 -0.00023 -0.91726 D39 1.16816 -0.00009 0.00000 -0.00022 -0.00022 1.16794 D40 -3.02763 -0.00009 0.00000 -0.00023 -0.00023 -3.02786 D41 1.12617 -0.00005 0.00000 -0.00014 -0.00014 1.12604 D42 -3.07181 -0.00005 0.00000 -0.00013 -0.00013 -3.07194 D43 -0.98442 -0.00005 0.00000 -0.00014 -0.00014 -0.98456 D44 -2.90809 0.00002 0.00000 0.00005 0.00005 -2.90804 D45 -0.82902 0.00003 0.00000 0.00007 0.00007 -0.82896 D46 1.29228 0.00002 0.00000 0.00004 0.00004 1.29232 D47 1.22798 0.00002 0.00000 0.00006 0.00006 1.22804 D48 -2.97613 0.00003 0.00000 0.00008 0.00008 -2.97606 D49 -0.85483 0.00002 0.00000 0.00005 0.00005 -0.85478 D50 -0.85192 0.00002 0.00000 0.00004 0.00004 -0.85188 D51 1.22715 0.00002 0.00000 0.00006 0.00006 1.22721 D52 -2.93473 0.00001 0.00000 0.00003 0.00003 -2.93470 D53 1.22878 -0.00007 0.00000 -0.00018 -0.00018 1.22860 D54 -1.91207 -0.00007 0.00000 -0.00019 -0.00019 -1.91226 D55 -2.96510 -0.00005 0.00000 -0.00014 -0.00014 -2.96524 D56 0.17723 -0.00006 0.00000 -0.00015 -0.00015 0.17707 D57 -0.89365 -0.00002 0.00000 -0.00004 -0.00004 -0.89369 D58 2.24868 -0.00002 0.00000 -0.00006 -0.00006 2.24863 D59 -3.13797 -0.00001 0.00000 -0.00001 -0.00001 -3.13799 D60 0.00654 0.00000 0.00000 -0.00001 -0.00001 0.00653 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14013 0.00001 0.00000 0.00001 0.00001 3.14014 D64 -0.00494 0.00001 0.00000 0.00002 0.00002 -0.00492 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13737 0.00000 0.00000 0.00001 0.00001 3.13737 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13602 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D71 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D77 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13980 D81 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D82 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 Item Value Threshold Converged? Maximum Force 0.019362 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028848 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.200795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357130 0.680535 0.327270 2 6 0 0.443791 -0.177910 0.949089 3 6 0 1.522871 0.097430 1.981136 4 1 0 2.426961 0.440378 1.449491 5 6 0 1.912413 -1.225647 2.684094 6 1 0 2.214658 -1.982639 1.948454 7 1 0 2.745054 -1.087431 3.380479 8 1 0 1.068864 -1.642506 3.248388 9 14 0 1.134177 1.447254 3.298579 10 6 0 -0.409142 0.965989 4.282364 11 1 0 -0.676836 1.742102 5.008968 12 1 0 -1.260171 0.833148 3.604817 13 1 0 -0.278064 0.026353 4.831175 14 6 0 0.890725 3.174721 2.548333 15 1 0 0.912173 3.926593 3.346424 16 1 0 1.682592 3.431709 1.834760 17 1 0 -0.068878 3.273704 2.029966 18 6 0 2.637174 1.558049 4.453276 19 6 0 3.851653 2.103918 3.993560 20 6 0 4.972826 2.193533 4.819256 21 6 0 4.906362 1.738583 6.137819 22 6 0 3.714899 1.196004 6.620020 23 6 0 2.598291 1.107994 5.785314 24 1 0 1.680470 0.682764 6.184771 25 1 0 3.653616 0.841630 7.646166 26 1 0 5.777283 1.808233 6.784658 27 1 0 5.896842 2.619634 4.435915 28 1 0 3.928731 2.470757 2.971247 29 6 0 -1.378093 0.293092 -0.705389 30 1 0 -2.385891 0.621969 -0.416550 31 1 0 -1.163894 0.761079 -1.676399 32 1 0 -1.406780 -0.792016 -0.853982 33 1 0 -0.277292 1.746263 0.535080 34 1 0 0.323617 -1.234640 0.692864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570932 1.518337 0.000000 4 H 3.011348 2.136737 1.103467 0.000000 5 C 3.786683 2.502967 1.548039 2.136503 0.000000 6 H 4.041636 2.718777 2.192333 2.482952 1.097978 7 H 4.698014 3.469106 2.203585 2.482761 1.094234 8 H 3.995361 2.796879 2.199870 3.069017 1.097166 9 Si 3.411822 2.939029 1.925815 2.470671 2.850901 10 C 3.965722 3.625840 3.127733 4.042884 3.570343 11 H 4.811178 4.628700 4.087960 4.898767 4.573486 12 H 3.403099 3.313399 3.304988 4.288897 3.892512 13 H 4.551853 3.953908 3.372112 4.350214 3.312951 14 C 3.565280 3.741318 3.192341 3.323267 4.519459 15 H 4.611216 4.776352 4.110894 4.248133 5.290060 16 H 3.741918 3.917703 3.341310 3.106538 4.739741 17 H 3.115572 3.653049 3.553135 3.820197 4.959592 18 C 5.172988 4.483727 3.080024 3.211869 3.377017 19 C 5.760344 5.107746 3.674108 3.356993 4.069565 20 C 7.132709 6.412028 4.934649 4.572778 5.061209 21 C 7.911150 7.107067 5.605301 5.460145 5.447807 22 C 7.513044 6.689338 5.247008 5.381833 4.960329 23 C 6.221533 5.448348 4.080384 4.390265 3.941304 24 H 6.201785 5.448165 4.247116 4.799883 3.993816 25 H 8.347352 7.496218 6.098071 6.329650 5.650450 26 H 8.977783 8.151366 6.640834 6.446680 6.399709 27 H 7.730022 7.051239 5.614185 5.070302 5.807817 28 H 5.344541 4.821760 3.521528 2.948473 4.220355 29 C 1.502951 2.505674 3.958699 4.375344 4.962116 30 H 2.161613 3.242203 4.615460 5.165136 5.612762 31 H 2.161491 3.218624 4.586578 4.771612 5.694264 32 H 2.159983 2.655712 4.172753 4.639219 4.870633 33 H 1.088731 2.096141 2.837308 3.139183 4.271454 34 H 2.065180 1.093970 2.207321 2.793246 2.547420 6 7 8 9 10 6 H 0.000000 7 H 1.770145 0.000000 8 H 1.765888 1.770641 0.000000 9 Si 3.841151 3.004374 3.090858 0.000000 10 C 4.585397 3.870256 3.171412 1.892427 0.000000 11 H 5.621492 4.729436 4.195555 2.508412 1.096342 12 H 4.769343 4.447559 3.417647 2.490745 1.095887 13 H 4.308107 3.533310 2.665431 2.522347 1.096034 14 C 5.358266 4.721964 4.871087 1.899021 3.094352 15 H 6.210460 5.338638 5.572166 2.489718 3.374468 16 H 5.441617 4.892924 5.303081 2.526180 4.055353 17 H 5.731521 5.362985 5.191160 2.528368 3.242627 18 C 4.357651 2.856763 3.762300 1.898578 3.108019 19 C 4.854088 3.432949 4.725981 2.880778 4.419577 20 C 5.769698 4.218741 5.694186 4.195786 5.546233 21 C 6.216393 4.501170 5.874263 4.730278 5.682798 22 C 5.846198 4.080356 5.140676 4.213695 4.746078 23 C 4.941729 3.259550 4.042325 2.905611 3.365067 24 H 5.033499 3.482957 3.795167 3.035290 2.840043 25 H 6.520048 4.768947 5.673829 5.061212 5.276044 26 H 7.102949 5.400714 6.825102 5.817343 6.726270 27 H 6.397411 4.978960 6.548697 5.034976 6.521009 28 H 4.880255 3.772170 5.017428 2.994033 4.774986 29 C 5.012953 5.966616 5.036516 4.865733 5.125362 30 H 5.791570 6.608032 5.522223 5.184029 5.109372 31 H 5.664111 6.653486 5.917428 5.522895 6.009866 32 H 4.731389 5.937648 4.866373 5.358597 5.519775 33 H 4.702356 5.026002 4.545100 3.117464 3.829928 34 H 2.389988 3.620539 2.693037 3.826135 4.273664 11 12 13 14 15 11 H 0.000000 12 H 1.771473 0.000000 13 H 1.770431 1.766185 0.000000 14 C 3.250288 3.350444 4.060746 0.000000 15 H 3.171908 3.788832 4.339703 1.096687 0.000000 16 H 4.300845 4.306445 4.941571 1.096486 1.767366 17 H 3.404390 3.139371 4.293696 1.095144 1.766858 18 C 3.365313 4.053969 3.314741 3.048364 3.132212 19 C 4.655016 5.281735 4.698131 3.464448 3.518731 20 C 5.670843 6.494287 5.680551 4.773193 4.654206 21 C 5.696175 6.727707 5.614029 5.574248 5.341612 22 C 4.709676 5.828760 4.528996 5.335721 5.101747 23 C 3.425092 4.440477 3.217723 4.202998 4.090926 24 H 2.839295 3.914862 2.469605 4.478530 4.378232 25 H 5.149610 6.362223 4.903770 6.250183 5.959890 26 H 6.694258 7.783826 6.607452 6.610007 6.322831 27 H 6.656703 7.423281 6.709009 5.378875 5.267073 28 H 5.088663 5.477944 5.208797 3.147047 3.370436 29 C 5.936773 4.345508 5.651085 4.902859 5.904646 30 H 5.797570 4.181296 5.686503 5.103262 5.996478 31 H 6.774493 5.282585 6.608558 5.281617 6.289617 32 H 6.428744 4.748004 5.853609 5.708702 6.729504 33 H 4.491695 3.350092 4.627583 2.730923 3.751310 34 H 5.337663 3.906866 4.367807 4.817347 5.833189 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358341 4.017291 0.000000 19 C 3.335907 4.538135 1.408642 0.000000 20 C 4.611501 5.862226 2.448071 1.395290 0.000000 21 C 5.636992 6.632049 2.831871 2.417380 1.396425 22 C 5.659272 6.300985 2.446906 2.782319 2.412508 23 C 4.673867 5.089866 1.406552 2.402741 2.783897 24 H 5.145803 5.199576 2.163211 3.396339 3.871261 25 H 6.660772 7.163356 3.426509 3.869641 3.399908 26 H 6.625983 7.676738 3.918956 3.403778 2.158335 27 H 5.018504 6.465773 3.428222 2.155096 1.087345 28 H 2.694471 4.184688 2.167387 1.088869 2.140590 29 C 5.066663 4.252089 6.658401 7.260128 8.629459 30 H 5.432826 4.287854 7.058515 7.781530 9.167017 31 H 5.250046 4.609716 7.256458 7.688132 9.050127 32 H 5.883316 5.161126 7.074133 7.715972 9.044253 33 H 2.893276 2.147370 4.886901 5.397888 6.791021 34 H 4.992550 4.718799 5.224208 5.872614 7.098917 21 22 23 24 25 21 C 0.000000 22 C 1.395168 0.000000 23 C 2.418490 1.396887 0.000000 24 H 3.394604 2.142839 1.087558 0.000000 25 H 2.156156 1.087342 2.155791 2.460533 0.000000 26 H 1.087086 2.157628 3.405145 4.290737 2.487263 27 H 2.157262 3.399693 3.871224 4.958605 4.301055 28 H 3.393968 3.870952 3.397965 4.310259 4.958287 29 C 9.402835 8.967466 7.655385 7.548573 9.765627 30 H 9.868310 9.330728 7.971287 7.753478 10.076274 31 H 9.943114 9.634436 8.363704 8.360295 10.494052 32 H 9.754229 9.276019 7.983163 7.826246 10.026412 33 H 7.632890 7.298416 6.020077 6.073127 8.175448 34 H 7.712920 7.248448 6.049390 5.973150 7.984247 26 27 28 29 30 26 H 0.000000 27 H 2.487822 0.000000 28 H 4.289311 2.457820 0.000000 29 C 10.468804 9.207089 6.813388 0.000000 30 H 10.949979 9.805139 7.400651 1.098747 0.000000 31 H 10.993905 9.522006 7.103410 1.098978 1.760639 32 H 10.803744 9.641850 7.331149 1.095610 1.774643 33 H 8.701663 7.355218 4.914309 2.205047 2.572125 34 H 8.724190 7.741233 5.649587 2.680466 3.466877 31 32 33 34 31 H 0.000000 32 H 1.774110 0.000000 33 H 2.578233 3.106138 0.000000 34 H 3.436421 2.362822 3.044958 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2661852 0.3029238 0.2989448 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6771495972 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000287 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000022 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937202268 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005059099 0.006681953 -0.005736097 2 6 0.004415086 -0.006528521 0.006356172 3 6 0.001525369 -0.001704367 -0.000346876 4 1 -0.000462311 0.001319656 0.000092607 5 6 0.000112413 0.000052528 0.000058272 6 1 -0.000013678 0.000010231 -0.000000726 7 1 0.000017004 -0.000031752 0.000013932 8 1 -0.000001083 -0.000004283 0.000011564 9 14 0.000062070 -0.000052126 0.000025924 10 6 -0.000012492 -0.000019704 -0.000029413 11 1 0.000045249 -0.000050517 0.000062477 12 1 -0.000044062 0.000085929 0.000016314 13 1 -0.000029039 -0.000050553 -0.000083595 14 6 -0.000025013 0.000006784 -0.000004076 15 1 0.000031447 0.000009635 -0.000002218 16 1 -0.000025399 -0.000016267 -0.000023848 17 1 -0.000015445 0.000030448 0.000035648 18 6 -0.000028347 0.000026257 0.000036623 19 6 0.000012809 -0.000052439 -0.000012856 20 6 -0.000005024 0.000003473 0.000004592 21 6 -0.000005158 -0.000000217 0.000001045 22 6 0.000000062 0.000001605 -0.000001773 23 6 -0.000019771 0.000069758 0.000018459 24 1 0.000001400 -0.000009564 -0.000002341 25 1 -0.000000332 -0.000003159 0.000000247 26 1 -0.000001953 0.000001405 0.000002087 27 1 -0.000002229 0.000003915 0.000002921 28 1 -0.000001630 0.000001191 0.000002634 29 6 -0.000486092 0.000328013 -0.000412431 30 1 -0.000018769 -0.000037995 -0.000056001 31 1 -0.000066484 -0.000006265 -0.000000526 32 1 0.000045824 0.000003684 0.000012069 33 1 -0.000236822 0.000342568 -0.000206182 34 1 0.000291499 -0.000411305 0.000165370 ------------------------------------------------------------------- Cartesian Forces: Max 0.006681953 RMS 0.001448716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011227925 RMS 0.000863545 Search for a local minimum. Step number 175 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845462 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05740 0.00028 0.00000 0.00124 0.00124 2.05864 R4 2.86924 0.00064 0.00000 0.00287 0.00287 2.87211 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92537 0.00005 0.00000 0.00022 0.00022 2.92559 R8 3.63926 0.00002 0.00000 0.00011 0.00011 3.63937 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06780 0.00002 0.00000 0.00008 0.00008 2.06788 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57617 0.00002 0.00000 0.00009 0.00009 3.57626 R13 3.58863 0.00003 0.00000 0.00015 0.00015 3.58878 R14 3.58779 0.00000 0.00000 -0.00001 -0.00001 3.58778 R15 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 R16 2.07093 0.00001 0.00000 0.00006 0.00006 2.07098 R17 2.07120 -0.00001 0.00000 -0.00002 -0.00002 2.07118 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07245 R19 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R20 2.06952 0.00000 0.00000 -0.00001 -0.00001 2.06951 R21 2.66195 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65800 -0.00001 0.00000 -0.00003 -0.00003 2.65797 R23 2.63672 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07677 -0.00002 0.00000 -0.00008 -0.00008 2.07669 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17067 0.00048 0.00000 0.00213 0.00213 2.17280 A2 2.09319 0.00014 0.00000 0.00064 0.00064 2.09383 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25159 0.00027 0.00000 0.00121 0.00121 2.25280 A5 2.03567 0.00029 0.00000 0.00131 0.00131 2.03698 A6 1.99593 -0.00057 0.00000 -0.00252 -0.00252 1.99341 A7 1.88721 -0.00003 0.00000 -0.00017 -0.00017 1.88704 A8 1.90976 0.00019 0.00000 0.00027 0.00027 1.91002 A9 2.03606 -0.00005 0.00000 0.00031 0.00031 2.03637 A10 1.85276 0.00038 0.00000 0.00002 0.00002 1.85278 A11 1.85160 -0.00033 0.00000 0.00006 0.00006 1.85166 A12 1.91686 -0.00013 0.00000 -0.00051 -0.00051 1.91635 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93286 A14 1.95251 0.00005 0.00000 0.00024 0.00024 1.95276 A15 1.94423 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87970 -0.00001 0.00000 -0.00006 -0.00006 1.87964 A17 1.86950 0.00000 0.00000 0.00000 0.00000 1.86951 A18 1.88148 -0.00002 0.00000 -0.00010 -0.00010 1.88138 A19 1.91982 -0.00001 0.00000 -0.00002 -0.00002 1.91980 A20 1.97491 0.00003 0.00000 0.00012 0.00012 1.97503 A21 1.87254 -0.00001 0.00000 -0.00002 -0.00002 1.87251 A22 1.90940 -0.00001 0.00000 -0.00005 -0.00005 1.90935 A23 1.92226 0.00001 0.00000 0.00003 0.00003 1.92229 A24 1.86364 -0.00001 0.00000 -0.00006 -0.00006 1.86359 A25 1.94296 0.00001 0.00000 0.00003 0.00003 1.94299 A26 1.92062 0.00003 0.00000 0.00012 0.00012 1.92073 A27 1.96145 -0.00001 0.00000 -0.00005 -0.00005 1.96140 A28 1.88174 -0.00002 0.00000 -0.00007 -0.00007 1.88166 A29 1.87994 0.00000 0.00000 0.00001 0.00001 1.87995 A30 1.87395 -0.00001 0.00000 -0.00003 -0.00003 1.87392 A31 1.91096 0.00001 0.00000 0.00002 0.00002 1.91098 A32 1.95813 -0.00001 0.00000 -0.00004 -0.00004 1.95809 A33 1.96227 0.00003 0.00000 0.00012 0.00012 1.96239 A34 1.87422 0.00000 0.00000 -0.00001 -0.00001 1.87421 A35 1.87510 -0.00002 0.00000 -0.00007 -0.00007 1.87503 A36 1.87925 -0.00001 0.00000 -0.00004 -0.00004 1.87921 A37 2.10210 0.00000 0.00000 0.00001 0.00001 2.10211 A38 2.13579 0.00000 0.00000 -0.00001 -0.00001 2.13578 A39 2.04529 0.00000 0.00000 0.00000 0.00000 2.04529 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 0.00001 0.00001 2.12192 A53 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A54 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A55 1.94474 0.00010 0.00000 0.00043 0.00043 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88398 -0.00001 0.00000 -0.00005 -0.00005 1.88393 A60 1.88286 -0.00001 0.00000 -0.00003 -0.00003 1.88284 D1 3.11860 -0.00029 0.00000 -0.00005 -0.00005 3.11855 D2 -0.02143 0.00028 0.00000 0.00004 0.00004 -0.02139 D3 0.00804 -0.00029 0.00000 -0.00006 -0.00006 0.00799 D4 -3.13199 0.00028 0.00000 0.00003 0.00003 -3.13196 D5 2.14460 -0.00004 0.00000 -0.00017 -0.00017 2.14443 D6 -2.06600 -0.00001 0.00000 -0.00005 -0.00005 -2.06605 D7 0.03845 -0.00003 0.00000 -0.00012 -0.00012 0.03833 D8 -1.02683 -0.00003 0.00000 -0.00012 -0.00012 -1.02695 D9 1.04575 0.00000 0.00000 0.00001 0.00001 1.04576 D10 -3.13299 -0.00001 0.00000 -0.00006 -0.00006 -3.13305 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87620 0.00054 0.00000 -0.00007 -0.00007 2.87613 D13 0.68737 0.00059 0.00000 0.00015 0.00015 0.68752 D14 1.74380 0.00052 0.00000 -0.00008 -0.00008 1.74372 D15 -0.26692 -0.00002 0.00000 -0.00016 -0.00016 -0.26708 D16 -2.45575 0.00003 0.00000 0.00007 0.00007 -2.45568 D17 0.96443 0.00008 0.00000 -0.00015 -0.00015 0.96428 D18 3.06158 0.00009 0.00000 -0.00011 -0.00011 3.06147 D19 -1.11436 0.00009 0.00000 -0.00009 -0.00009 -1.11445 D20 -1.06824 -0.00018 0.00000 -0.00009 -0.00009 -1.06834 D21 1.02891 -0.00018 0.00000 -0.00006 -0.00006 1.02885 D22 3.13615 -0.00017 0.00000 -0.00004 -0.00004 3.13611 D23 -3.06275 0.00007 0.00000 0.00007 0.00007 -3.06268 D24 -0.96560 0.00007 0.00000 0.00011 0.00011 -0.96550 D25 1.14164 0.00008 0.00000 0.00013 0.00013 1.14177 D26 1.03910 0.00011 0.00000 -0.00009 -0.00009 1.03901 D27 -1.10222 0.00011 0.00000 -0.00010 -0.00010 -1.10232 D28 3.13000 0.00012 0.00000 -0.00008 -0.00008 3.12991 D29 -3.14141 -0.00021 0.00000 -0.00007 -0.00007 -3.14148 D30 1.00045 -0.00021 0.00000 -0.00008 -0.00008 1.00038 D31 -1.05051 -0.00021 0.00000 -0.00006 -0.00006 -1.05057 D32 -1.14615 0.00000 0.00000 -0.00026 -0.00026 -1.14642 D33 2.99571 0.00000 0.00000 -0.00027 -0.00027 2.99544 D34 0.94474 0.00000 0.00000 -0.00025 -0.00025 0.94449 D35 -3.09673 -0.00007 0.00000 -0.00032 -0.00032 -3.09705 D36 -1.01152 -0.00007 0.00000 -0.00032 -0.00032 -1.01184 D37 1.07586 -0.00007 0.00000 -0.00031 -0.00031 1.07554 D38 -0.91726 -0.00005 0.00000 -0.00021 -0.00021 -0.91748 D39 1.16794 -0.00005 0.00000 -0.00021 -0.00021 1.16773 D40 -3.02786 -0.00005 0.00000 -0.00021 -0.00021 -3.02807 D41 1.12604 -0.00007 0.00000 -0.00030 -0.00030 1.12574 D42 -3.07194 -0.00007 0.00000 -0.00030 -0.00030 -3.07223 D43 -0.98456 -0.00006 0.00000 -0.00029 -0.00029 -0.98485 D44 -2.90804 0.00003 0.00000 0.00013 0.00013 -2.90791 D45 -0.82896 0.00002 0.00000 0.00011 0.00011 -0.82885 D46 1.29232 0.00003 0.00000 0.00012 0.00012 1.29244 D47 1.22804 0.00002 0.00000 0.00011 0.00011 1.22815 D48 -2.97606 0.00002 0.00000 0.00009 0.00009 -2.97597 D49 -0.85478 0.00002 0.00000 0.00010 0.00010 -0.85468 D50 -0.85188 0.00003 0.00000 0.00013 0.00013 -0.85174 D51 1.22721 0.00003 0.00000 0.00011 0.00011 1.22732 D52 -2.93470 0.00003 0.00000 0.00012 0.00012 -2.93458 D53 1.22860 -0.00004 0.00000 -0.00016 -0.00016 1.22844 D54 -1.91226 -0.00004 0.00000 -0.00018 -0.00018 -1.91244 D55 -2.96524 -0.00004 0.00000 -0.00019 -0.00019 -2.96543 D56 0.17707 -0.00005 0.00000 -0.00021 -0.00021 0.17687 D57 -0.89369 -0.00006 0.00000 -0.00026 -0.00026 -0.89395 D58 2.24863 -0.00006 0.00000 -0.00028 -0.00028 2.24835 D59 -3.13799 0.00000 0.00000 -0.00002 -0.00002 -3.13801 D60 0.00653 0.00000 0.00000 -0.00002 -0.00002 0.00651 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14014 0.00000 0.00000 0.00002 0.00002 3.14016 D64 -0.00492 0.00001 0.00000 0.00003 0.00003 -0.00490 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D66 3.13737 0.00000 0.00000 0.00001 0.00001 3.13738 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13893 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00112 0.00000 0.00000 0.00000 0.00000 0.00111 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13980 0.00000 0.00000 -0.00001 -0.00001 -3.13980 D81 3.13919 0.00000 0.00000 0.00000 0.00000 3.13920 D82 0.00104 0.00000 0.00000 -0.00001 -0.00001 0.00103 Item Value Threshold Converged? Maximum Force 0.011228 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029049 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-3.628150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370063 0.688407 0.314764 2 6 0 0.447815 -0.184374 0.951470 3 6 0 1.527136 0.093510 1.984820 4 1 0 2.431155 0.436414 1.453102 5 6 0 1.917524 -1.228170 2.690185 6 1 0 2.220721 -1.986038 1.955883 7 1 0 2.749735 -1.088339 3.386825 8 1 0 1.074030 -1.644850 3.254753 9 14 0 1.137004 1.444601 3.300619 10 6 0 -0.406464 0.963398 4.284289 11 1 0 -0.674820 1.739973 5.010147 12 1 0 -1.257286 0.829530 3.606634 13 1 0 -0.275062 0.024302 4.833921 14 6 0 0.892722 3.171230 2.548515 15 1 0 0.913485 3.923951 3.345837 16 1 0 1.684669 3.427932 1.834937 17 1 0 -0.066752 3.269235 2.029732 18 6 0 2.639460 1.557639 4.455791 19 6 0 3.853833 2.103580 3.995918 20 6 0 4.974598 2.194835 4.821984 21 6 0 4.907810 1.741507 6.141082 22 6 0 3.716440 1.198897 6.623442 23 6 0 2.600248 1.109242 5.788364 24 1 0 1.682484 0.684013 6.187955 25 1 0 3.654902 0.845776 7.650004 26 1 0 5.778413 1.812436 6.788210 27 1 0 5.898551 2.620950 4.438507 28 1 0 3.931155 2.469176 2.973181 29 6 0 -1.391394 0.299704 -0.719110 30 1 0 -2.399581 0.628267 -0.431335 31 1 0 -1.177134 0.766891 -1.690445 32 1 0 -1.419412 -0.785540 -0.866729 33 1 0 -0.292664 1.755481 0.520008 34 1 0 0.330618 -1.242936 0.698152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596604 1.519857 0.000000 4 H 3.034162 2.137908 1.103430 0.000000 5 C 3.814309 2.504534 1.548155 2.136594 0.000000 6 H 4.069163 2.719933 2.192355 2.483011 1.097949 7 H 4.725202 3.470871 2.203891 2.483073 1.094274 8 H 4.021570 2.798258 2.199984 3.069103 1.097196 9 Si 3.429054 2.940585 1.925871 2.470747 2.850535 10 C 3.979205 3.626962 3.127790 4.042947 3.570022 11 H 4.821337 4.629933 4.088038 4.898869 4.573002 12 H 3.412256 3.314403 3.305301 4.289154 3.892741 13 H 4.568680 3.954683 3.371955 4.350102 3.312359 14 C 3.570529 3.742803 3.192584 3.323542 4.519404 15 H 4.615587 4.777883 4.111108 4.248374 5.289832 16 H 3.746712 3.919066 3.341504 3.106803 4.739722 17 H 3.113485 3.654428 3.553551 3.820591 4.959859 18 C 5.192389 4.485330 3.080038 3.211959 3.376283 19 C 5.778833 5.109243 3.674019 3.356989 4.068758 20 C 7.151906 6.413523 4.934578 4.572801 5.060359 21 C 7.931642 7.108631 5.605297 5.460242 5.446969 22 C 7.533891 6.690935 5.247070 5.381984 4.959562 23 C 6.241807 5.449950 4.080469 4.390420 3.940599 24 H 6.221522 5.449704 4.247254 4.800067 3.993254 25 H 8.368444 7.497798 6.098164 6.329829 5.649738 26 H 8.998483 8.152917 6.640829 6.446778 6.398871 27 H 7.748258 7.052645 5.614072 5.070274 5.806973 28 H 5.360858 4.823100 3.521356 2.948349 4.219616 29 C 1.504361 2.531375 3.983914 4.398759 4.990655 30 H 2.163151 3.268057 4.641430 5.188827 5.641600 31 H 2.162958 3.244238 4.612384 4.796963 5.722508 32 H 2.160921 2.674656 4.193591 4.658503 4.897213 33 H 1.089386 2.120732 2.866966 3.166985 4.300788 34 H 2.089983 1.094742 2.207546 2.793281 2.546897 6 7 8 9 10 6 H 0.000000 7 H 1.770118 0.000000 8 H 1.765891 1.770631 0.000000 9 Si 3.840839 3.004017 3.090433 0.000000 10 C 4.585057 3.869969 3.170925 1.892474 0.000000 11 H 5.621019 4.728859 4.194867 2.508473 1.096337 12 H 4.769585 4.447781 3.417808 2.490899 1.095917 13 H 4.307377 3.532910 2.664561 2.522339 1.096021 14 C 5.358378 4.721779 4.870962 1.899100 3.094402 15 H 6.210379 5.338215 5.571859 2.489815 3.374586 16 H 5.441788 4.892794 5.303006 2.526215 4.055378 17 H 5.732005 5.363092 5.191366 2.528531 3.242733 18 C 4.356894 2.855879 3.761515 1.898572 3.108085 19 C 4.853224 3.431964 4.725184 2.880774 4.419651 20 C 5.768715 4.217692 5.693314 4.195775 5.546295 21 C 6.215378 4.500138 5.873344 4.730260 5.682838 22 C 5.845263 4.079418 5.139776 4.213669 4.746097 23 C 4.940922 3.258696 4.041479 2.905585 3.365090 24 H 5.032823 3.482324 3.794403 3.035251 2.840018 25 H 6.519131 4.768105 5.672949 5.061181 5.276038 26 H 7.101899 5.399704 6.824175 5.817325 6.726306 27 H 6.396421 4.977941 6.547849 5.034970 6.521080 28 H 4.879489 3.771308 5.016737 2.994036 4.775072 29 C 5.042576 5.994524 5.064700 4.884855 5.142429 30 H 5.820704 6.636305 5.551601 5.205892 5.130491 31 H 5.693834 6.681381 5.944679 5.543036 6.027437 32 H 4.760136 5.963740 4.893084 5.373600 5.533338 33 H 4.730518 5.055902 4.572628 3.142037 3.848397 34 H 2.388844 3.620081 2.692657 3.827003 4.274527 11 12 13 14 15 11 H 0.000000 12 H 1.771446 0.000000 13 H 1.770421 1.766179 0.000000 14 C 3.250434 3.350479 4.060783 0.000000 15 H 3.172128 3.788891 4.339850 1.096696 0.000000 16 H 4.300971 4.306472 4.941573 1.096480 1.767364 17 H 3.404594 3.139451 4.293770 1.095139 1.766818 18 C 3.365266 4.054114 3.314897 3.048356 3.132159 19 C 4.655059 5.281883 4.698236 3.464539 3.518807 20 C 5.670823 6.494421 5.680694 4.773229 4.654191 21 C 5.696031 6.727818 5.614234 5.574188 5.341450 22 C 4.709421 5.828851 4.529254 5.335589 5.101487 23 C 3.424838 4.440580 3.217991 4.202864 4.090684 24 H 2.838867 3.914925 2.469942 4.478336 4.377921 25 H 5.149265 6.362287 4.904056 6.250006 5.959563 26 H 6.694100 7.783931 6.607664 6.609940 6.322654 27 H 6.656734 7.423423 6.709131 5.378960 5.267127 28 H 5.088809 5.478104 5.208841 3.147268 3.370694 29 C 5.950818 4.360133 5.670819 4.913270 5.913664 30 H 5.815532 4.201254 5.709752 5.117170 6.008741 31 H 6.789487 5.298056 6.628161 5.294708 6.300940 32 H 6.439744 4.758751 5.870501 5.715408 6.735534 33 H 4.506399 3.363799 4.648348 2.743051 3.760634 34 H 5.338722 3.908430 4.367759 4.819198 5.834954 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358348 4.017326 0.000000 19 C 3.336019 4.538240 1.408629 0.000000 20 C 4.611574 5.862270 2.448057 1.395287 0.000000 21 C 5.636980 6.631999 2.831858 2.417372 1.396419 22 C 5.659193 6.300873 2.446894 2.782302 2.412489 23 C 4.673777 5.089771 1.406538 2.402717 2.783872 24 H 5.145664 5.199424 2.163196 3.396315 3.871236 25 H 6.660657 7.163192 3.426495 3.869624 3.399891 26 H 6.625970 7.676674 3.918944 3.403772 2.158331 27 H 5.018626 6.465857 3.428207 2.155094 1.087345 28 H 2.694720 4.184907 2.167374 1.088867 2.140586 29 C 5.076528 4.257808 6.679056 7.279964 8.649919 30 H 5.445660 4.298099 7.080937 7.802712 9.188580 31 H 5.263019 4.618917 7.277904 7.709221 9.071635 32 H 5.889623 5.163369 7.091836 7.733011 9.062419 33 H 2.904476 2.149827 4.911912 5.421860 6.814989 34 H 4.994271 4.721303 5.224349 5.872604 7.098648 21 22 23 24 25 21 C 0.000000 22 C 1.395155 0.000000 23 C 2.418473 1.396881 0.000000 24 H 3.394586 2.142832 1.087558 0.000000 25 H 2.156145 1.087342 2.155786 2.460526 0.000000 26 H 1.087086 2.157617 3.405129 4.290720 2.487251 27 H 2.157255 3.399674 3.871199 4.958580 4.301037 28 H 3.393958 3.870932 3.397940 4.310232 4.958268 29 C 9.424489 8.989526 7.676964 7.569938 9.788022 30 H 9.891103 9.354208 7.994641 7.776976 10.100105 31 H 9.965401 9.656832 8.385607 8.381734 10.516596 32 H 9.773899 9.296107 8.002382 7.845374 10.047119 33 H 7.657780 7.323565 6.045010 6.097120 8.200469 34 H 7.712526 7.248130 6.049315 5.973157 7.983848 26 27 28 29 30 26 H 0.000000 27 H 2.487817 0.000000 28 H 4.289303 2.457817 0.000000 29 C 10.490679 9.226728 6.831482 0.000000 30 H 10.972861 9.825739 7.420101 1.098730 0.000000 31 H 11.016369 9.542898 7.123327 1.098938 1.760384 32 H 10.823874 9.659311 7.346199 1.095596 1.774585 33 H 8.726487 7.377996 4.936402 2.204973 2.571918 34 H 8.723679 7.740914 5.649725 2.711770 3.497303 31 32 33 34 31 H 0.000000 32 H 1.774049 0.000000 33 H 2.577925 3.106346 0.000000 34 H 3.466716 2.391792 3.067690 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2654666 0.3019647 0.2979938 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5879939217 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936976710 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011331552 -0.011103507 0.007108825 2 6 -0.011988911 0.011386952 -0.006475405 3 6 0.000471355 -0.001277748 -0.001228840 4 1 -0.000449705 0.001384143 0.000067237 5 6 -0.000115017 -0.000065472 -0.000108773 6 1 0.000006187 -0.000020819 -0.000011163 7 1 -0.000003688 0.000053310 -0.000051651 8 1 0.000021411 0.000020204 -0.000004928 9 14 -0.000155541 0.000090667 -0.000030956 10 6 -0.000023461 -0.000033008 -0.000048080 11 1 0.000065394 -0.000044316 0.000072505 12 1 0.000016790 0.000082868 -0.000002019 13 1 -0.000031752 -0.000058457 -0.000064625 14 6 -0.000002056 -0.000038882 -0.000038532 15 1 0.000036063 -0.000009016 0.000000439 16 1 -0.000018993 -0.000010413 -0.000025849 17 1 -0.000022609 -0.000025438 0.000025310 18 6 -0.000023318 0.000010626 0.000022972 19 6 0.000022468 -0.000053192 -0.000021223 20 6 0.000000661 0.000008028 -0.000000217 21 6 0.000003798 0.000002457 0.000002763 22 6 -0.000003975 -0.000000266 0.000006694 23 6 -0.000029634 0.000059609 0.000031048 24 1 0.000001410 -0.000009068 -0.000003414 25 1 -0.000000959 -0.000002909 0.000000004 26 1 -0.000001844 0.000001481 0.000001552 27 1 -0.000002747 0.000004258 0.000002758 28 1 -0.000001679 0.000003490 0.000000055 29 6 0.000832273 -0.000564456 0.000719163 30 1 0.000027093 0.000015695 0.000118693 31 1 0.000088107 0.000059387 0.000012913 32 1 -0.000033695 0.000000101 -0.000065996 33 1 0.000458555 -0.000580081 0.000306794 34 1 -0.000473532 0.000713773 -0.000318049 ------------------------------------------------------------------- Cartesian Forces: Max 0.011988911 RMS 0.002477739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019362683 RMS 0.001477812 Search for a local minimum. Step number 176 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847120 RMS(Int)= 0.00000916 Iteration 2 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05864 -0.00048 0.00000 -0.00124 -0.00124 2.05741 R4 2.87211 -0.00111 0.00000 -0.00287 -0.00287 2.86924 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92559 -0.00009 0.00000 -0.00022 -0.00022 2.92536 R8 3.63937 -0.00004 0.00000 -0.00010 -0.00010 3.63926 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06788 -0.00003 0.00000 -0.00008 -0.00008 2.06780 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57626 -0.00003 0.00000 -0.00009 -0.00009 3.57617 R13 3.58878 -0.00006 0.00000 -0.00015 -0.00015 3.58863 R14 3.58778 0.00000 0.00000 0.00001 0.00001 3.58779 R15 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R16 2.07098 -0.00002 0.00000 -0.00006 -0.00006 2.07092 R17 2.07118 0.00001 0.00000 0.00003 0.00003 2.07121 R18 2.07245 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06951 0.00000 0.00000 0.00001 0.00001 2.06952 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65797 0.00001 0.00000 0.00002 0.00002 2.65800 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00001 0.00001 2.05767 R25 2.63885 0.00001 0.00000 0.00001 0.00001 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63649 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63974 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07633 R33 2.07669 0.00003 0.00000 0.00008 0.00008 2.07677 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17280 -0.00082 0.00000 -0.00213 -0.00213 2.17067 A2 2.09383 -0.00025 0.00000 -0.00064 -0.00064 2.09318 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25280 -0.00047 0.00000 -0.00122 -0.00122 2.25158 A5 2.03698 -0.00051 0.00000 -0.00131 -0.00131 2.03567 A6 1.99341 0.00098 0.00000 0.00253 0.00253 1.99593 A7 1.88704 0.00007 0.00000 0.00016 0.00016 1.88720 A8 1.91002 0.00003 0.00000 -0.00026 -0.00026 1.90976 A9 2.03637 -0.00025 0.00000 -0.00033 -0.00033 2.03603 A10 1.85278 0.00037 0.00000 -0.00001 -0.00001 1.85277 A11 1.85166 -0.00037 0.00000 -0.00007 -0.00007 1.85159 A12 1.91635 0.00020 0.00000 0.00054 0.00054 1.91688 A13 1.93286 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95276 -0.00009 0.00000 -0.00024 -0.00024 1.95251 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87964 0.00002 0.00000 0.00006 0.00006 1.87970 A17 1.86951 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00006 0.00006 1.74378 D15 -0.26708 0.00006 0.00000 0.00012 0.00012 -0.26696 D16 -2.45568 -0.00004 0.00000 -0.00013 -0.00013 -2.45581 D17 0.96428 0.00015 0.00000 0.00010 0.00010 0.96438 D18 3.06147 0.00014 0.00000 0.00007 0.00007 3.06154 D19 -1.11445 0.00013 0.00000 0.00004 0.00004 -1.11441 D20 -1.06834 -0.00015 0.00000 0.00005 0.00005 -1.06829 D21 1.02885 -0.00016 0.00000 0.00002 0.00002 1.02887 D22 3.13611 -0.00017 0.00000 -0.00001 -0.00001 3.13610 D23 -3.06268 0.00000 0.00000 -0.00013 -0.00013 -3.06281 D24 -0.96550 -0.00001 0.00000 -0.00016 -0.00016 -0.96565 D25 1.14177 -0.00002 0.00000 -0.00018 -0.00018 1.14158 D26 1.03901 0.00011 0.00000 -0.00007 -0.00007 1.03894 D27 -1.10232 0.00011 0.00000 -0.00008 -0.00008 -1.10240 D28 3.12991 0.00010 0.00000 -0.00008 -0.00008 3.12983 D29 -3.14148 -0.00024 0.00000 -0.00012 -0.00012 3.14158 D30 1.00038 -0.00024 0.00000 -0.00013 -0.00013 1.00024 D31 -1.05057 -0.00025 0.00000 -0.00014 -0.00014 -1.05071 D32 -1.14642 0.00009 0.00000 0.00009 0.00009 -1.14633 D33 2.99544 0.00009 0.00000 0.00008 0.00008 2.99552 D34 0.94449 0.00009 0.00000 0.00007 0.00007 0.94456 D35 -3.09705 -0.00004 0.00000 -0.00010 -0.00010 -3.09715 D36 -1.01184 -0.00004 0.00000 -0.00009 -0.00009 -1.01194 D37 1.07554 -0.00004 0.00000 -0.00010 -0.00010 1.07544 D38 -0.91748 -0.00009 0.00000 -0.00023 -0.00023 -0.91771 D39 1.16773 -0.00008 0.00000 -0.00022 -0.00022 1.16751 D40 -3.02807 -0.00009 0.00000 -0.00023 -0.00023 -3.02830 D41 1.12574 -0.00005 0.00000 -0.00013 -0.00013 1.12561 D42 -3.07223 -0.00005 0.00000 -0.00013 -0.00013 -3.07236 D43 -0.98485 -0.00005 0.00000 -0.00014 -0.00014 -0.98498 D44 -2.90791 0.00002 0.00000 0.00005 0.00005 -2.90786 D45 -0.82885 0.00003 0.00000 0.00007 0.00007 -0.82878 D46 1.29244 0.00002 0.00000 0.00004 0.00004 1.29249 D47 1.22815 0.00002 0.00000 0.00006 0.00006 1.22821 D48 -2.97597 0.00003 0.00000 0.00007 0.00007 -2.97589 D49 -0.85468 0.00002 0.00000 0.00005 0.00005 -0.85463 D50 -0.85174 0.00002 0.00000 0.00004 0.00004 -0.85171 D51 1.22732 0.00002 0.00000 0.00005 0.00005 1.22737 D52 -2.93458 0.00001 0.00000 0.00003 0.00003 -2.93454 D53 1.22844 -0.00007 0.00000 -0.00018 -0.00018 1.22826 D54 -1.91244 -0.00007 0.00000 -0.00019 -0.00019 -1.91264 D55 -2.96543 -0.00005 0.00000 -0.00014 -0.00014 -2.96557 D56 0.17687 -0.00006 0.00000 -0.00015 -0.00015 0.17672 D57 -0.89395 -0.00002 0.00000 -0.00004 -0.00004 -0.89400 D58 2.24835 -0.00002 0.00000 -0.00005 -0.00005 2.24829 D59 -3.13801 -0.00001 0.00000 -0.00001 -0.00001 -3.13802 D60 0.00651 0.00000 0.00000 -0.00001 -0.00001 0.00650 D61 0.00292 0.00000 0.00000 0.00000 0.00000 0.00291 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14016 0.00001 0.00000 0.00001 0.00001 3.14017 D64 -0.00490 0.00001 0.00000 0.00002 0.00002 -0.00488 D65 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13738 0.00000 0.00000 0.00001 0.00001 3.13739 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00322 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13981 D81 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D82 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 Item Value Threshold Converged? Maximum Force 0.019363 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028840 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.196443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357281 0.680500 0.327379 2 6 0 0.443817 -0.177882 0.949055 3 6 0 1.522968 0.097538 1.981008 4 1 0 2.426951 0.440641 1.449282 5 6 0 1.912756 -1.225520 2.683859 6 1 0 2.214978 -1.982453 1.948148 7 1 0 2.745480 -1.087236 3.380131 8 1 0 1.069336 -1.642494 3.248259 9 14 0 1.134209 1.447273 3.298524 10 6 0 -0.409130 0.965943 4.282243 11 1 0 -0.676608 1.741818 5.009183 12 1 0 -1.260245 0.833542 3.604720 13 1 0 -0.278183 0.026061 4.830667 14 6 0 0.890788 3.174765 2.548318 15 1 0 0.912377 3.926640 3.346403 16 1 0 1.682603 3.431689 1.834664 17 1 0 -0.068860 3.273817 2.030046 18 6 0 2.637154 1.558023 4.453288 19 6 0 3.851769 2.103563 3.993540 20 6 0 4.972892 2.193166 4.819305 21 6 0 4.906238 1.738537 6.137969 22 6 0 3.714638 1.196287 6.620202 23 6 0 2.598080 1.108286 5.785427 24 1 0 1.680150 0.683307 6.184901 25 1 0 3.653210 0.842161 7.646425 26 1 0 5.777120 1.808178 6.784861 27 1 0 5.897018 2.619007 4.435938 28 1 0 3.928995 2.470149 2.971146 29 6 0 -1.378301 0.292999 -0.705202 30 1 0 -2.386134 0.621598 -0.416166 31 1 0 -1.164345 0.761198 -1.676163 32 1 0 -1.406764 -0.792090 -0.853972 33 1 0 -0.277572 1.746223 0.535269 34 1 0 0.323773 -1.234609 0.692755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570928 1.518338 0.000000 4 H 3.011337 2.136731 1.103467 0.000000 5 C 3.786685 2.502973 1.548036 2.136509 0.000000 6 H 4.041624 2.718763 2.192332 2.482979 1.097979 7 H 4.698012 3.469108 2.203581 2.482750 1.094233 8 H 3.995383 2.796909 2.199868 3.069022 1.097166 9 Si 3.411772 2.939009 1.925815 2.470665 2.850924 10 C 3.965491 3.625741 3.127749 4.042891 3.570503 11 H 4.811201 4.628740 4.087986 4.898779 4.573513 12 H 3.402901 3.313513 3.305211 4.289022 3.893027 13 H 4.551280 3.953452 3.371914 4.350103 3.312922 14 C 3.565334 3.741346 3.192306 3.323118 4.519435 15 H 4.611286 4.776393 4.110857 4.247963 5.290035 16 H 3.741935 3.917640 3.341177 3.106275 4.739588 17 H 3.115695 3.653164 3.553178 3.820111 4.959668 18 C 5.172989 4.483720 3.080031 3.211975 3.376942 19 C 5.760378 5.107643 3.673926 3.356883 4.069131 20 C 7.132763 6.411960 4.934528 4.572769 5.060827 21 C 7.911197 7.107087 5.605329 5.460328 5.447700 22 C 7.513068 6.689433 5.247169 5.382152 4.960516 23 C 6.221531 5.448446 4.080573 4.390580 3.941578 24 H 6.201750 5.448325 4.247416 4.800280 3.994373 25 H 8.347371 7.496363 6.098306 6.330048 5.650800 26 H 8.977840 8.151392 6.640866 6.446875 6.399597 27 H 7.730092 7.051124 5.613982 5.070183 5.807280 28 H 5.344578 4.821555 3.521168 2.948069 4.219683 29 C 1.502951 2.505676 3.958699 4.375334 4.962126 30 H 2.161613 3.242163 4.615426 5.165117 5.612705 31 H 2.161491 3.218668 4.586611 4.771642 5.694330 32 H 2.159983 2.655712 4.172755 4.639178 4.870660 33 H 1.088732 2.096140 2.837300 3.139173 4.271444 34 H 2.065182 1.093970 2.207324 2.793233 2.547439 6 7 8 9 10 6 H 0.000000 7 H 1.770147 0.000000 8 H 1.765887 1.770639 0.000000 9 Si 3.841171 3.004429 3.090857 0.000000 10 C 4.585519 3.870519 3.171582 1.892426 0.000000 11 H 5.621511 4.729487 4.195562 2.508420 1.096342 12 H 4.769825 4.448108 3.418299 2.490749 1.095886 13 H 4.308003 3.533557 2.665314 2.522332 1.096035 14 C 5.358225 4.721911 4.871117 1.899024 3.094378 15 H 6.210416 5.338573 5.572210 2.489732 3.374596 16 H 5.441437 4.892736 5.302989 2.526169 4.055353 17 H 5.731579 5.363024 5.191305 2.528374 3.242601 18 C 4.357629 2.856711 3.762108 1.898575 3.107999 19 C 4.853683 3.432396 4.725497 2.880781 4.419591 20 C 5.769353 4.218249 5.693701 4.195786 5.546230 21 C 6.216369 4.501059 5.873978 4.730273 5.682759 22 C 5.846491 4.080663 5.140652 4.213686 4.746005 23 C 4.942079 3.259983 4.042409 2.905601 3.364986 24 H 5.034122 3.483746 3.795564 3.035271 2.839908 25 H 6.520530 4.769467 5.673956 5.061202 5.275949 26 H 7.102924 5.400597 6.824802 5.817338 6.726228 27 H 6.396870 4.978268 6.548090 5.034980 6.521022 28 H 4.879554 3.771335 5.016800 2.994041 4.775032 29 C 5.012943 5.966621 5.036558 4.865684 5.125111 30 H 5.791484 6.607984 5.522173 5.183963 5.109028 31 H 5.664192 6.653537 5.917516 5.522821 6.009565 32 H 4.731369 5.937665 4.866473 5.358592 5.519662 33 H 4.702346 5.025990 4.545094 3.117382 3.829616 34 H 2.389966 3.620549 2.693109 3.826137 4.273640 11 12 13 14 15 11 H 0.000000 12 H 1.771471 0.000000 13 H 1.770432 1.766187 0.000000 14 C 3.250526 3.350262 4.060781 0.000000 15 H 3.172248 3.788703 4.339929 1.096686 0.000000 16 H 4.301059 4.306254 4.941560 1.096486 1.767365 17 H 3.404649 3.139099 4.293625 1.095145 1.766861 18 C 3.365088 4.053968 3.314892 3.048369 3.132155 19 C 4.654953 5.281745 4.698223 3.464613 3.518867 20 C 5.670680 6.494289 5.680692 4.773310 4.654262 21 C 5.695817 6.727695 5.614253 5.574242 5.341495 22 C 4.709143 5.828737 4.529292 5.335610 5.101495 23 C 3.424544 4.440455 3.218022 4.202862 4.090667 24 H 2.838497 3.914821 2.470019 4.478302 4.377871 25 H 5.148956 6.362192 4.904117 6.250016 5.959561 26 H 6.693881 7.783811 6.607686 6.609999 6.322706 27 H 6.656623 7.423289 6.709119 5.379062 5.267223 28 H 5.088775 5.477966 5.208813 3.147374 3.370782 29 C 5.936804 4.345292 5.650430 4.902932 5.904748 30 H 5.797566 4.180918 5.685717 5.103435 5.996699 31 H 6.774463 5.282249 6.607915 5.281583 6.289591 32 H 6.428872 4.748061 5.853049 5.708789 6.729634 33 H 4.491676 3.349651 4.627029 2.730964 3.751355 34 H 5.337736 3.907161 4.367373 4.817385 5.833248 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358420 4.017283 0.000000 19 C 3.336158 4.538297 1.408642 0.000000 20 C 4.611727 5.862340 2.448070 1.395289 0.000000 21 C 5.637111 6.632022 2.831868 2.417380 1.396426 22 C 5.659290 6.300835 2.446905 2.782321 2.412509 23 C 4.673845 5.089693 1.406550 2.402742 2.783898 24 H 5.145694 5.199288 2.163207 3.396339 3.871262 25 H 6.660744 7.163132 3.426507 3.869642 3.399909 26 H 6.626108 7.676708 3.918954 3.403778 2.158335 27 H 5.018802 6.465972 3.428221 2.155096 1.087345 28 H 2.694889 4.185020 2.167388 1.088870 2.140591 29 C 5.066698 4.252234 6.658392 7.260162 8.629511 30 H 5.432998 4.288120 7.058462 7.781591 9.167074 31 H 5.250004 4.609699 7.256479 7.688229 9.050266 32 H 5.883304 5.161313 7.074130 7.715915 9.044216 33 H 2.893356 2.147431 4.886913 5.398035 6.791178 34 H 4.992465 4.718942 5.224187 5.872421 7.098758 21 22 23 24 25 21 C 0.000000 22 C 1.395168 0.000000 23 C 2.418490 1.396888 0.000000 24 H 3.394606 2.142843 1.087557 0.000000 25 H 2.156156 1.087342 2.155791 2.460539 0.000000 26 H 1.087086 2.157627 3.405145 4.290740 2.487263 27 H 2.157262 3.399694 3.871225 4.958606 4.301056 28 H 3.393969 3.870953 3.397967 4.310258 4.958289 29 C 9.402872 8.967469 7.655362 7.548509 9.765621 30 H 9.868278 9.330603 7.971136 7.753229 10.076095 31 H 9.943230 9.634492 8.363709 8.360236 10.494095 32 H 9.754245 9.276081 7.983221 7.826338 10.026508 33 H 7.632967 7.298395 6.020008 6.072957 8.175384 34 H 7.712907 7.248575 6.049540 5.973426 7.984463 26 27 28 29 30 26 H 0.000000 27 H 2.487822 0.000000 28 H 4.289312 2.457822 0.000000 29 C 10.468852 9.207166 6.813436 0.000000 30 H 10.949953 9.805262 7.400802 1.098748 0.000000 31 H 10.994045 9.522189 7.103528 1.098977 1.760639 32 H 10.803766 9.641782 7.331034 1.095610 1.774642 33 H 8.701755 7.355442 4.914547 2.205047 2.572167 34 H 8.724179 7.740983 5.649241 2.680472 3.466815 31 32 33 34 31 H 0.000000 32 H 1.774111 0.000000 33 H 2.578192 3.106139 0.000000 34 H 3.436497 2.362826 3.044959 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2662353 0.3029234 0.2989446 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6785627889 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000286 -0.000739 Rot= 1.000000 0.000061 0.000015 0.000022 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937202703 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005061340 0.006681368 -0.005734026 2 6 0.004418412 -0.006527988 0.006353086 3 6 0.001523907 -0.001702822 -0.000346839 4 1 -0.000461896 0.001318350 0.000092912 5 6 0.000112161 0.000052441 0.000058216 6 1 -0.000013534 0.000010286 -0.000000741 7 1 0.000016973 -0.000031720 0.000013983 8 1 -0.000001079 -0.000004346 0.000011448 9 14 0.000062285 -0.000052241 0.000025884 10 6 -0.000012258 -0.000019549 -0.000028967 11 1 0.000044774 -0.000050233 0.000061896 12 1 -0.000043864 0.000085136 0.000016251 13 1 -0.000028780 -0.000050143 -0.000082978 14 6 -0.000024988 0.000006832 -0.000003934 15 1 0.000030933 0.000009573 -0.000002132 16 1 -0.000025180 -0.000016040 -0.000023463 17 1 -0.000015287 0.000030279 0.000035281 18 6 -0.000028136 0.000026343 0.000036339 19 6 0.000012638 -0.000051963 -0.000012695 20 6 -0.000005025 0.000003462 0.000004584 21 6 -0.000005161 -0.000000192 0.000001043 22 6 0.000000084 0.000001562 -0.000001788 23 6 -0.000019502 0.000069005 0.000018191 24 1 0.000001385 -0.000009504 -0.000002304 25 1 -0.000000319 -0.000003170 0.000000242 26 1 -0.000001951 0.000001417 0.000002080 27 1 -0.000002248 0.000003964 0.000002924 28 1 -0.000001665 0.000001266 0.000002661 29 6 -0.000486100 0.000327982 -0.000412416 30 1 -0.000018703 -0.000037715 -0.000056143 31 1 -0.000066314 -0.000006539 -0.000000615 32 1 0.000045614 0.000003663 0.000012282 33 1 -0.000237196 0.000342522 -0.000205797 34 1 0.000291359 -0.000411290 0.000165534 ------------------------------------------------------------------- Cartesian Forces: Max 0.006681368 RMS 0.001448580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011227662 RMS 0.000863506 Search for a local minimum. Step number 177 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845459 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05741 0.00028 0.00000 0.00124 0.00124 2.05864 R4 2.86924 0.00064 0.00000 0.00287 0.00287 2.87212 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92536 0.00005 0.00000 0.00022 0.00022 2.92558 R8 3.63926 0.00002 0.00000 0.00011 0.00011 3.63937 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06780 0.00002 0.00000 0.00008 0.00008 2.06788 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57617 0.00002 0.00000 0.00009 0.00009 3.57625 R13 3.58863 0.00003 0.00000 0.00015 0.00015 3.58878 R14 3.58779 0.00000 0.00000 -0.00001 -0.00001 3.58778 R15 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 R16 2.07092 0.00001 0.00000 0.00006 0.00006 2.07098 R17 2.07121 -0.00001 0.00000 -0.00002 -0.00002 2.07118 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07245 R19 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R20 2.06952 0.00000 0.00000 -0.00001 -0.00001 2.06952 R21 2.66195 -0.00001 0.00000 -0.00002 -0.00002 2.66192 R22 2.65800 -0.00001 0.00000 -0.00003 -0.00003 2.65797 R23 2.63671 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05767 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63649 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63974 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07677 -0.00002 0.00000 -0.00008 -0.00008 2.07669 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17067 0.00048 0.00000 0.00213 0.00213 2.17280 A2 2.09318 0.00014 0.00000 0.00064 0.00064 2.09382 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25158 0.00027 0.00000 0.00121 0.00121 2.25279 A5 2.03567 0.00029 0.00000 0.00131 0.00131 2.03698 A6 1.99593 -0.00057 0.00000 -0.00252 -0.00252 1.99341 A7 1.88720 -0.00003 0.00000 -0.00017 -0.00017 1.88703 A8 1.90976 0.00019 0.00000 0.00027 0.00027 1.91003 A9 2.03603 -0.00005 0.00000 0.00031 0.00031 2.03634 A10 1.85277 0.00038 0.00000 0.00002 0.00002 1.85279 A11 1.85159 -0.00033 0.00000 0.00006 0.00006 1.85165 A12 1.91688 -0.00013 0.00000 -0.00051 -0.00051 1.91637 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93286 A14 1.95251 0.00005 0.00000 0.00024 0.00024 1.95275 A15 1.94423 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87970 -0.00001 0.00000 -0.00006 -0.00006 1.87965 A17 1.86950 0.00000 0.00000 0.00000 0.00000 1.86951 A18 1.88148 -0.00002 0.00000 -0.00010 -0.00010 1.88138 A19 1.91983 -0.00001 0.00000 -0.00002 -0.00002 1.91981 A20 1.97487 0.00003 0.00000 0.00012 0.00012 1.97500 A21 1.87255 -0.00001 0.00000 -0.00002 -0.00002 1.87252 A22 1.90942 -0.00001 0.00000 -0.00005 -0.00005 1.90937 A23 1.92225 0.00001 0.00000 0.00003 0.00003 1.92228 A24 1.86365 -0.00001 0.00000 -0.00006 -0.00006 1.86359 A25 1.94297 0.00001 0.00000 0.00003 0.00003 1.94300 A26 1.92062 0.00003 0.00000 0.00012 0.00012 1.92074 A27 1.96143 -0.00001 0.00000 -0.00005 -0.00005 1.96138 A28 1.88173 -0.00002 0.00000 -0.00007 -0.00007 1.88166 A29 1.87994 0.00000 0.00000 0.00001 0.00001 1.87995 A30 1.87395 -0.00001 0.00000 -0.00003 -0.00003 1.87392 A31 1.91097 0.00001 0.00000 0.00002 0.00002 1.91100 A32 1.95811 -0.00001 0.00000 -0.00004 -0.00004 1.95807 A33 1.96227 0.00003 0.00000 0.00012 0.00012 1.96240 A34 1.87421 0.00000 0.00000 -0.00001 -0.00001 1.87421 A35 1.87510 -0.00002 0.00000 -0.00007 -0.00007 1.87504 A36 1.87925 -0.00001 0.00000 -0.00004 -0.00004 1.87921 A37 2.10210 0.00000 0.00000 0.00001 0.00001 2.10212 A38 2.13579 0.00000 0.00000 -0.00001 -0.00001 2.13577 A39 2.04530 0.00000 0.00000 0.00000 0.00000 2.04529 A40 2.12298 0.00000 0.00000 0.00000 0.00000 2.12297 A41 2.09207 0.00000 0.00000 0.00000 0.00000 2.09208 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08714 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09767 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 0.00001 0.00001 2.12191 A53 2.09010 0.00000 0.00000 0.00000 0.00000 2.09009 A54 2.07118 0.00000 0.00000 0.00000 0.00000 2.07117 A55 1.94474 0.00010 0.00000 0.00043 0.00043 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88398 -0.00001 0.00000 -0.00005 -0.00005 1.88392 A60 1.88287 -0.00001 0.00000 -0.00003 -0.00003 1.88284 D1 3.11860 -0.00029 0.00000 -0.00005 -0.00005 3.11855 D2 -0.02141 0.00028 0.00000 0.00004 0.00004 -0.02137 D3 0.00802 -0.00029 0.00000 -0.00006 -0.00006 0.00796 D4 -3.13199 0.00028 0.00000 0.00003 0.00003 -3.13196 D5 2.14446 -0.00004 0.00000 -0.00017 -0.00017 2.14429 D6 -2.06614 -0.00001 0.00000 -0.00005 -0.00005 -2.06619 D7 0.03831 -0.00003 0.00000 -0.00012 -0.00012 0.03819 D8 -1.02695 -0.00003 0.00000 -0.00011 -0.00011 -1.02707 D9 1.04563 0.00000 0.00000 0.00001 0.00001 1.04564 D10 -3.13311 -0.00001 0.00000 -0.00006 -0.00006 -3.13317 D11 -1.39626 0.00107 0.00000 0.00000 0.00000 -1.39626 D12 2.87619 0.00054 0.00000 -0.00007 -0.00007 2.87611 D13 0.68734 0.00059 0.00000 0.00015 0.00015 0.68749 D14 1.74378 0.00051 0.00000 -0.00008 -0.00008 1.74369 D15 -0.26696 -0.00002 0.00000 -0.00016 -0.00016 -0.26712 D16 -2.45581 0.00003 0.00000 0.00007 0.00007 -2.45574 D17 0.96438 0.00008 0.00000 -0.00015 -0.00015 0.96423 D18 3.06154 0.00009 0.00000 -0.00011 -0.00011 3.06142 D19 -1.11441 0.00009 0.00000 -0.00009 -0.00009 -1.11450 D20 -1.06829 -0.00018 0.00000 -0.00009 -0.00009 -1.06838 D21 1.02887 -0.00018 0.00000 -0.00006 -0.00006 1.02881 D22 3.13610 -0.00017 0.00000 -0.00003 -0.00003 3.13607 D23 -3.06281 0.00007 0.00000 0.00007 0.00007 -3.06274 D24 -0.96565 0.00007 0.00000 0.00011 0.00011 -0.96555 D25 1.14158 0.00008 0.00000 0.00013 0.00013 1.14171 D26 1.03894 0.00011 0.00000 -0.00009 -0.00009 1.03885 D27 -1.10240 0.00011 0.00000 -0.00010 -0.00010 -1.10250 D28 3.12983 0.00012 0.00000 -0.00008 -0.00008 3.12975 D29 3.14158 -0.00021 0.00000 -0.00007 -0.00007 3.14151 D30 1.00024 -0.00021 0.00000 -0.00008 -0.00008 1.00017 D31 -1.05071 -0.00021 0.00000 -0.00006 -0.00006 -1.05077 D32 -1.14633 0.00000 0.00000 -0.00026 -0.00026 -1.14659 D33 2.99552 0.00000 0.00000 -0.00027 -0.00027 2.99525 D34 0.94456 0.00000 0.00000 -0.00025 -0.00025 0.94431 D35 -3.09715 -0.00007 0.00000 -0.00032 -0.00032 -3.09747 D36 -1.01194 -0.00007 0.00000 -0.00032 -0.00032 -1.01225 D37 1.07544 -0.00007 0.00000 -0.00031 -0.00031 1.07513 D38 -0.91771 -0.00005 0.00000 -0.00021 -0.00021 -0.91792 D39 1.16751 -0.00005 0.00000 -0.00021 -0.00021 1.16730 D40 -3.02830 -0.00005 0.00000 -0.00020 -0.00020 -3.02850 D41 1.12561 -0.00007 0.00000 -0.00029 -0.00029 1.12531 D42 -3.07236 -0.00007 0.00000 -0.00029 -0.00029 -3.07265 D43 -0.98498 -0.00006 0.00000 -0.00029 -0.00029 -0.98527 D44 -2.90786 0.00003 0.00000 0.00013 0.00013 -2.90773 D45 -0.82878 0.00002 0.00000 0.00011 0.00011 -0.82867 D46 1.29249 0.00003 0.00000 0.00012 0.00012 1.29260 D47 1.22821 0.00002 0.00000 0.00011 0.00011 1.22832 D48 -2.97589 0.00002 0.00000 0.00009 0.00009 -2.97581 D49 -0.85463 0.00002 0.00000 0.00010 0.00010 -0.85453 D50 -0.85171 0.00003 0.00000 0.00013 0.00013 -0.85157 D51 1.22737 0.00003 0.00000 0.00011 0.00011 1.22749 D52 -2.93454 0.00003 0.00000 0.00012 0.00012 -2.93442 D53 1.22826 -0.00004 0.00000 -0.00016 -0.00016 1.22810 D54 -1.91264 -0.00004 0.00000 -0.00018 -0.00018 -1.91282 D55 -2.96557 -0.00004 0.00000 -0.00019 -0.00019 -2.96576 D56 0.17672 -0.00005 0.00000 -0.00021 -0.00021 0.17651 D57 -0.89400 -0.00006 0.00000 -0.00026 -0.00026 -0.89426 D58 2.24829 -0.00006 0.00000 -0.00028 -0.00028 2.24801 D59 -3.13802 0.00000 0.00000 -0.00002 -0.00002 -3.13804 D60 0.00650 0.00000 0.00000 -0.00002 -0.00002 0.00648 D61 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14017 0.00000 0.00000 0.00002 0.00002 3.14019 D64 -0.00488 0.00001 0.00000 0.00003 0.00003 -0.00485 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13739 0.00000 0.00000 0.00001 0.00001 3.13740 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13944 0.00000 0.00000 0.00000 0.00000 3.13945 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13981 0.00000 0.00000 -0.00001 -0.00001 -3.13982 D81 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D82 0.00103 0.00000 0.00000 -0.00001 -0.00001 0.00103 Item Value Threshold Converged? Maximum Force 0.011228 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029049 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-3.624506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370215 0.688372 0.314874 2 6 0 0.447842 -0.184346 0.951436 3 6 0 1.527233 0.093618 1.984692 4 1 0 2.431147 0.436675 1.452893 5 6 0 1.917866 -1.228044 2.689951 6 1 0 2.221040 -1.985853 1.955578 7 1 0 2.750159 -1.088145 3.386479 8 1 0 1.074499 -1.644838 3.254624 9 14 0 1.137036 1.444620 3.300564 10 6 0 -0.406452 0.963352 4.284168 11 1 0 -0.674594 1.739690 5.010360 12 1 0 -1.257359 0.829921 3.606537 13 1 0 -0.275180 0.024011 4.833414 14 6 0 0.892785 3.171274 2.548500 15 1 0 0.913686 3.923998 3.345815 16 1 0 1.684680 3.427913 1.834842 17 1 0 -0.066733 3.269347 2.029811 18 6 0 2.639440 1.557614 4.455803 19 6 0 3.853949 2.103228 3.995898 20 6 0 4.974663 2.194471 4.822033 21 6 0 4.907686 1.741462 6.141231 22 6 0 3.716180 1.199179 6.623622 23 6 0 2.600038 1.109532 5.788475 24 1 0 1.682167 0.684552 6.188082 25 1 0 3.654497 0.846303 7.650260 26 1 0 5.778250 1.812382 6.788413 27 1 0 5.898726 2.620327 4.438532 28 1 0 3.931418 2.468572 2.973082 29 6 0 -1.391603 0.299612 -0.718922 30 1 0 -2.399824 0.627899 -0.430951 31 1 0 -1.177584 0.767009 -1.690209 32 1 0 -1.419398 -0.785614 -0.866716 33 1 0 -0.292944 1.755441 0.520198 34 1 0 0.330775 -1.242905 0.698043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596601 1.519858 0.000000 4 H 3.034150 2.137902 1.103430 0.000000 5 C 3.814310 2.504539 1.548152 2.136600 0.000000 6 H 4.069151 2.719919 2.192353 2.483038 1.097949 7 H 4.725199 3.470872 2.203887 2.483063 1.094273 8 H 4.021592 2.798288 2.199982 3.069108 1.097196 9 Si 3.429003 2.940565 1.925871 2.470741 2.850557 10 C 3.978973 3.626863 3.127805 4.042954 3.570182 11 H 4.821359 4.629972 4.088063 4.898882 4.573029 12 H 3.412053 3.314515 3.305522 4.289277 3.893252 13 H 4.568109 3.954230 3.371759 4.349991 3.312329 14 C 3.570582 3.742830 3.192550 3.323393 4.519381 15 H 4.615656 4.777923 4.111071 4.248206 5.289808 16 H 3.746729 3.919003 3.341372 3.106541 4.739570 17 H 3.113606 3.654541 3.553592 3.820506 4.959934 18 C 5.192389 4.485322 3.080045 3.212064 3.376209 19 C 5.778868 5.109140 3.673839 3.356879 4.068327 20 C 7.151961 6.413455 4.934457 4.572792 5.059979 21 C 7.931688 7.108651 5.605325 5.460424 5.446863 22 C 7.533913 6.691029 5.247230 5.382300 4.959749 23 C 6.241802 5.450048 4.080657 4.390733 3.940872 24 H 6.221484 5.449863 4.247552 4.800461 3.993807 25 H 8.368462 7.497942 6.098398 6.330224 5.650086 26 H 8.998540 8.152943 6.640861 6.446971 6.398761 27 H 7.748331 7.052529 5.613871 5.070156 5.806439 28 H 5.360898 4.822896 3.520998 2.947947 4.218948 29 C 1.504361 2.531376 3.983913 4.398748 4.990665 30 H 2.163152 3.268017 4.641397 5.188807 5.641543 31 H 2.162957 3.244282 4.612416 4.796993 5.722574 32 H 2.160920 2.674656 4.193592 4.658463 4.897240 33 H 1.089387 2.120731 2.866957 3.166975 4.300778 34 H 2.089985 1.094742 2.207549 2.793269 2.546916 6 7 8 9 10 6 H 0.000000 7 H 1.770119 0.000000 8 H 1.765890 1.770629 0.000000 9 Si 3.840859 3.004072 3.090432 0.000000 10 C 4.585178 3.870230 3.171093 1.892472 0.000000 11 H 5.621037 4.728909 4.194873 2.508480 1.096337 12 H 4.770064 4.448327 3.418456 2.490904 1.095916 13 H 4.307274 3.533156 2.664445 2.522323 1.096022 14 C 5.358337 4.721726 4.870992 1.899103 3.094428 15 H 6.210335 5.338152 5.571903 2.489829 3.374714 16 H 5.441610 4.892607 5.302914 2.526204 4.055379 17 H 5.732062 5.363130 5.191511 2.528537 3.242707 18 C 4.356872 2.855828 3.761325 1.898569 3.108065 19 C 4.852822 3.431415 4.724703 2.880776 4.419665 20 C 5.768371 4.217203 5.692832 4.195775 5.546292 21 C 6.215354 4.500029 5.873060 4.730255 5.682799 22 C 5.845554 4.079723 5.139752 4.213661 4.746025 23 C 4.941270 3.259127 4.041562 2.905575 3.365010 24 H 5.033442 3.483109 3.794798 3.035232 2.839885 25 H 6.519610 4.768622 5.673076 5.061171 5.275944 26 H 7.101875 5.399588 6.823877 5.817320 6.726265 27 H 6.395884 4.977254 6.547246 5.034973 6.521094 28 H 4.878792 3.770479 5.016113 2.994043 4.775118 29 C 5.042568 5.994529 5.064742 4.884805 5.142177 30 H 5.820619 6.636257 5.551551 5.205825 5.130147 31 H 5.693913 6.681431 5.944767 5.542962 6.027137 32 H 4.760116 5.963757 4.893183 5.373595 5.533222 33 H 4.730508 5.055890 4.572623 3.141955 3.848085 34 H 2.388822 3.620091 2.692728 3.827004 4.274502 11 12 13 14 15 11 H 0.000000 12 H 1.771444 0.000000 13 H 1.770423 1.766181 0.000000 14 C 3.250671 3.350298 4.060818 0.000000 15 H 3.172466 3.788763 4.340075 1.096695 0.000000 16 H 4.301184 4.306281 4.941562 1.096480 1.767363 17 H 3.404852 3.139180 4.293699 1.095140 1.766821 18 C 3.365042 4.054114 3.315048 3.048361 3.132104 19 C 4.654997 5.281892 4.698328 3.464704 3.518943 20 C 5.670661 6.494423 5.680835 4.773345 4.654247 21 C 5.695676 6.727805 5.614457 5.574182 5.341334 22 C 4.708892 5.828829 4.529549 5.335478 5.101237 23 C 3.424293 4.440558 3.218288 4.202729 4.090426 24 H 2.838075 3.914885 2.470353 4.478110 4.377563 25 H 5.148616 6.362256 4.904401 6.249840 5.959236 26 H 6.693725 7.783917 6.607898 6.609933 6.322530 27 H 6.656654 7.423431 6.709241 5.379145 5.267277 28 H 5.088921 5.478125 5.208857 3.147594 3.371038 29 C 5.950848 4.359913 5.670167 4.913341 5.913765 30 H 5.815527 4.200874 5.708970 5.117339 6.008958 31 H 6.789457 5.297720 6.627521 5.294674 6.300914 32 H 6.439869 4.758803 5.869941 5.715493 6.735662 33 H 4.506379 3.363357 4.647795 2.743091 3.760679 34 H 5.338794 3.908723 4.367328 4.819235 5.835012 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358426 4.017318 0.000000 19 C 3.336268 4.538401 1.408630 0.000000 20 C 4.611798 5.862383 2.448056 1.395286 0.000000 21 C 5.637098 6.631972 2.831856 2.417372 1.396419 22 C 5.659210 6.300724 2.446892 2.782304 2.412490 23 C 4.673755 5.089600 1.406537 2.402718 2.783873 24 H 5.145555 5.199138 2.163193 3.396314 3.871238 25 H 6.660629 7.162970 3.426494 3.869625 3.399892 26 H 6.626094 7.676644 3.918942 3.403772 2.158331 27 H 5.018922 6.466055 3.428207 2.155094 1.087345 28 H 2.695136 4.185237 2.167375 1.088867 2.140587 29 C 5.076563 4.257950 6.679046 7.279999 8.649972 30 H 5.445830 4.298361 7.080884 7.802773 9.188637 31 H 5.262978 4.618899 7.277924 7.709320 9.071774 32 H 5.889612 5.163553 7.091833 7.732957 9.062384 33 H 2.904556 2.149887 4.911924 5.422008 6.815146 34 H 4.994187 4.721444 5.224328 5.872411 7.098489 21 22 23 24 25 21 C 0.000000 22 C 1.395155 0.000000 23 C 2.418473 1.396882 0.000000 24 H 3.394588 2.142836 1.087558 0.000000 25 H 2.156145 1.087342 2.155787 2.460532 0.000000 26 H 1.087086 2.157617 3.405129 4.290723 2.487251 27 H 2.157255 3.399675 3.871200 4.958581 4.301038 28 H 3.393959 3.870934 3.397941 4.310231 4.958270 29 C 9.424525 8.989528 7.676939 7.569871 9.788014 30 H 9.891072 9.354082 7.994489 7.776725 10.099925 31 H 9.965516 9.656887 8.385610 8.381673 10.516637 32 H 9.773916 9.296167 8.002438 7.845462 10.047211 33 H 7.657856 7.323543 6.044939 6.096948 8.200403 34 H 7.712513 7.248257 6.049464 5.973432 7.984063 26 27 28 29 30 26 H 0.000000 27 H 2.487816 0.000000 28 H 4.289304 2.457819 0.000000 29 C 10.490727 9.226806 6.831532 0.000000 30 H 10.972835 9.825862 7.420252 1.098731 0.000000 31 H 11.016508 9.543082 7.123447 1.098937 1.760385 32 H 10.823896 9.659246 7.346088 1.095596 1.774584 33 H 8.726578 7.378221 4.936642 2.204973 2.571960 34 H 8.723668 7.740666 5.649380 2.711776 3.497242 31 32 33 34 31 H 0.000000 32 H 1.774050 0.000000 33 H 2.577883 3.106347 0.000000 34 H 3.466791 2.391796 3.067691 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2655167 0.3019642 0.2979938 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5894116497 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936977128 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011333056 -0.011102779 0.007107881 2 6 -0.011989344 0.011386206 -0.006475470 3 6 0.000469806 -0.001276288 -0.001228663 4 1 -0.000449312 0.001382866 0.000067533 5 6 -0.000115272 -0.000065577 -0.000108804 6 1 0.000006331 -0.000020763 -0.000011186 7 1 -0.000003732 0.000053341 -0.000051599 8 1 0.000021403 0.000020143 -0.000005036 9 14 -0.000155346 0.000090514 -0.000030965 10 6 -0.000023263 -0.000032815 -0.000047656 11 1 0.000064925 -0.000044035 0.000071946 12 1 0.000017012 0.000082072 -0.000002033 13 1 -0.000031498 -0.000058052 -0.000064026 14 6 -0.000002061 -0.000038839 -0.000038410 15 1 0.000035548 -0.000009079 0.000000523 16 1 -0.000018772 -0.000010203 -0.000025468 17 1 -0.000022427 -0.000025559 0.000024982 18 6 -0.000023105 0.000010698 0.000022695 19 6 0.000022296 -0.000052720 -0.000021057 20 6 0.000000672 0.000008019 -0.000000232 21 6 0.000003800 0.000002480 0.000002764 22 6 -0.000003969 -0.000000307 0.000006676 23 6 -0.000029373 0.000058869 0.000030780 24 1 0.000001395 -0.000009009 -0.000003389 25 1 -0.000000947 -0.000002921 -0.000000003 26 1 -0.000001842 0.000001493 0.000001545 27 1 -0.000002764 0.000004307 0.000002760 28 1 -0.000001712 0.000003570 0.000000071 29 6 0.000832511 -0.000564391 0.000718953 30 1 0.000027124 0.000015942 0.000118528 31 1 0.000088284 0.000059159 0.000012855 32 1 -0.000033921 0.000000075 -0.000065759 33 1 0.000458349 -0.000580121 0.000307000 34 1 -0.000473853 0.000713705 -0.000317740 ------------------------------------------------------------------- Cartesian Forces: Max 0.011989344 RMS 0.002477716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019362917 RMS 0.001477819 Search for a local minimum. Step number 178 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847117 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05864 -0.00048 0.00000 -0.00124 -0.00124 2.05741 R4 2.87212 -0.00111 0.00000 -0.00287 -0.00287 2.86925 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92558 -0.00009 0.00000 -0.00022 -0.00022 2.92536 R8 3.63937 -0.00004 0.00000 -0.00010 -0.00010 3.63926 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06788 -0.00003 0.00000 -0.00008 -0.00008 2.06780 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57625 -0.00003 0.00000 -0.00009 -0.00009 3.57616 R13 3.58878 -0.00006 0.00000 -0.00015 -0.00015 3.58864 R14 3.58778 0.00000 0.00000 0.00001 0.00001 3.58778 R15 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R16 2.07098 -0.00002 0.00000 -0.00006 -0.00006 2.07092 R17 2.07118 0.00001 0.00000 0.00003 0.00003 2.07121 R18 2.07245 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R19 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R21 2.66192 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65797 0.00001 0.00000 0.00002 0.00002 2.65799 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00001 0.00001 2.05767 R25 2.63885 0.00001 0.00000 0.00001 0.00001 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63974 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07633 R33 2.07669 0.00003 0.00000 0.00008 0.00008 2.07677 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17280 -0.00082 0.00000 -0.00213 -0.00213 2.17067 A2 2.09382 -0.00025 0.00000 -0.00064 -0.00064 2.09318 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25279 -0.00047 0.00000 -0.00122 -0.00122 2.25157 A5 2.03698 -0.00051 0.00000 -0.00131 -0.00131 2.03567 A6 1.99341 0.00098 0.00000 0.00253 0.00253 1.99594 A7 1.88703 0.00007 0.00000 0.00016 0.00016 1.88719 A8 1.91003 0.00003 0.00000 -0.00026 -0.00026 1.90977 A9 2.03634 -0.00025 0.00000 -0.00033 -0.00033 2.03601 A10 1.85279 0.00037 0.00000 -0.00001 -0.00001 1.85278 A11 1.85165 -0.00037 0.00000 -0.00007 -0.00007 1.85158 A12 1.91637 0.00020 0.00000 0.00054 0.00054 1.91691 A13 1.93286 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95275 -0.00009 0.00000 -0.00024 -0.00024 1.95251 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87965 0.00002 0.00000 0.00006 0.00006 1.87971 A17 1.86951 0.00000 0.00000 -0.00001 -0.00001 1.86950 A18 1.88138 0.00004 0.00000 0.00010 0.00010 1.88148 A19 1.91981 0.00002 0.00000 0.00004 0.00004 1.91985 A20 1.97500 -0.00006 0.00000 -0.00016 -0.00016 1.97484 A21 1.87252 0.00001 0.00000 0.00003 0.00003 1.87255 A22 1.90937 0.00003 0.00000 0.00007 0.00007 1.90944 A23 1.92228 -0.00002 0.00000 -0.00005 -0.00005 1.92223 A24 1.86359 0.00002 0.00000 0.00006 0.00006 1.86365 A25 1.94300 -0.00001 0.00000 -0.00002 -0.00002 1.94298 A26 1.92074 -0.00004 0.00000 -0.00011 -0.00011 1.92063 A27 1.96138 0.00001 0.00000 0.00003 0.00003 1.96141 A28 1.88166 0.00003 0.00000 0.00007 0.00007 1.88173 A29 1.87995 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87392 0.00001 0.00000 0.00003 0.00003 1.87396 A31 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91099 A32 1.95807 0.00001 0.00000 0.00003 0.00003 1.95809 A33 1.96240 -0.00005 0.00000 -0.00012 -0.00012 1.96228 A34 1.87421 0.00000 0.00000 0.00000 0.00000 1.87421 A35 1.87504 0.00003 0.00000 0.00007 0.00007 1.87511 A36 1.87921 0.00001 0.00000 0.00004 0.00004 1.87925 A37 2.10212 0.00000 0.00000 -0.00001 -0.00001 2.10211 A38 2.13577 0.00000 0.00000 0.00000 0.00000 2.13578 A39 2.04529 0.00000 0.00000 0.00001 0.00001 2.04530 A40 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A41 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09767 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09561 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 -0.00001 -0.00001 2.12191 A53 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A54 2.07117 0.00000 0.00000 0.00001 0.00001 2.07118 A55 1.94518 -0.00017 0.00000 -0.00043 -0.00043 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88392 0.00002 0.00000 0.00005 0.00005 1.88397 A60 1.88284 0.00001 0.00000 0.00003 0.00003 1.88287 D1 3.11855 -0.00026 0.00000 0.00005 0.00005 3.11860 D2 -0.02137 0.00027 0.00000 -0.00001 -0.00001 -0.02139 D3 0.00796 -0.00026 0.00000 0.00004 0.00004 0.00800 D4 -3.13196 0.00027 0.00000 -0.00003 -0.00003 -3.13198 D5 2.14429 0.00001 0.00000 0.00003 0.00003 2.14432 D6 -2.06619 -0.00004 0.00000 -0.00009 -0.00009 -2.06628 D7 0.03819 -0.00001 0.00000 -0.00002 -0.00002 0.03817 D8 -1.02707 0.00000 0.00000 -0.00001 -0.00001 -1.02708 D9 1.04564 -0.00005 0.00000 -0.00013 -0.00013 1.04551 D10 -3.13317 -0.00002 0.00000 -0.00006 -0.00006 -3.13323 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87611 0.00058 0.00000 0.00006 0.00006 2.87618 D13 0.68749 0.00048 0.00000 -0.00019 -0.00019 0.68730 D14 1.74369 0.00056 0.00000 0.00006 0.00006 1.74375 D15 -0.26712 0.00006 0.00000 0.00012 0.00012 -0.26699 D16 -2.45574 -0.00004 0.00000 -0.00013 -0.00013 -2.45587 D17 0.96423 0.00015 0.00000 0.00010 0.00010 0.96433 D18 3.06142 0.00014 0.00000 0.00007 0.00007 3.06149 D19 -1.11450 0.00013 0.00000 0.00004 0.00004 -1.11446 D20 -1.06838 -0.00014 0.00000 0.00005 0.00005 -1.06834 D21 1.02881 -0.00016 0.00000 0.00002 0.00002 1.02882 D22 3.13607 -0.00017 0.00000 -0.00001 -0.00001 3.13606 D23 -3.06274 0.00000 0.00000 -0.00013 -0.00013 -3.06286 D24 -0.96555 -0.00001 0.00000 -0.00016 -0.00016 -0.96570 D25 1.14171 -0.00002 0.00000 -0.00018 -0.00018 1.14153 D26 1.03885 0.00011 0.00000 -0.00007 -0.00007 1.03878 D27 -1.10250 0.00011 0.00000 -0.00007 -0.00007 -1.10257 D28 3.12975 0.00010 0.00000 -0.00008 -0.00008 3.12967 D29 3.14151 -0.00024 0.00000 -0.00012 -0.00012 3.14139 D30 1.00017 -0.00024 0.00000 -0.00013 -0.00013 1.00004 D31 -1.05077 -0.00025 0.00000 -0.00014 -0.00014 -1.05091 D32 -1.14659 0.00009 0.00000 0.00009 0.00009 -1.14650 D33 2.99525 0.00009 0.00000 0.00008 0.00008 2.99533 D34 0.94431 0.00009 0.00000 0.00007 0.00007 0.94439 D35 -3.09747 -0.00004 0.00000 -0.00010 -0.00010 -3.09757 D36 -1.01225 -0.00004 0.00000 -0.00009 -0.00009 -1.01234 D37 1.07513 -0.00004 0.00000 -0.00010 -0.00010 1.07503 D38 -0.91792 -0.00009 0.00000 -0.00022 -0.00022 -0.91814 D39 1.16730 -0.00008 0.00000 -0.00022 -0.00022 1.16708 D40 -3.02850 -0.00009 0.00000 -0.00023 -0.00023 -3.02873 D41 1.12531 -0.00005 0.00000 -0.00013 -0.00013 1.12518 D42 -3.07265 -0.00005 0.00000 -0.00012 -0.00012 -3.07278 D43 -0.98527 -0.00005 0.00000 -0.00013 -0.00013 -0.98540 D44 -2.90773 0.00002 0.00000 0.00005 0.00005 -2.90768 D45 -0.82867 0.00003 0.00000 0.00007 0.00007 -0.82861 D46 1.29260 0.00002 0.00000 0.00004 0.00004 1.29265 D47 1.22832 0.00002 0.00000 0.00006 0.00006 1.22838 D48 -2.97581 0.00003 0.00000 0.00007 0.00007 -2.97573 D49 -0.85453 0.00002 0.00000 0.00005 0.00005 -0.85448 D50 -0.85157 0.00001 0.00000 0.00004 0.00004 -0.85154 D51 1.22749 0.00002 0.00000 0.00005 0.00005 1.22754 D52 -2.93442 0.00001 0.00000 0.00003 0.00003 -2.93439 D53 1.22810 -0.00007 0.00000 -0.00018 -0.00018 1.22792 D54 -1.91282 -0.00007 0.00000 -0.00019 -0.00019 -1.91300 D55 -2.96576 -0.00005 0.00000 -0.00014 -0.00014 -2.96590 D56 0.17651 -0.00006 0.00000 -0.00015 -0.00015 0.17636 D57 -0.89426 -0.00002 0.00000 -0.00004 -0.00004 -0.89430 D58 2.24801 -0.00002 0.00000 -0.00005 -0.00005 2.24796 D59 -3.13804 0.00000 0.00000 -0.00001 -0.00001 -3.13805 D60 0.00648 0.00000 0.00000 -0.00001 -0.00001 0.00647 D61 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14019 0.00001 0.00000 0.00001 0.00001 3.14021 D64 -0.00485 0.00001 0.00000 0.00002 0.00002 -0.00484 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13740 0.00000 0.00000 0.00001 0.00001 3.13740 D67 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D81 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D82 0.00103 0.00000 0.00000 0.00000 0.00000 0.00102 Item Value Threshold Converged? Maximum Force 0.019363 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028833 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.192179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357430 0.680467 0.327486 2 6 0 0.443842 -0.177855 0.949021 3 6 0 1.523063 0.097645 1.980882 4 1 0 2.426942 0.440902 1.449074 5 6 0 1.913096 -1.225394 2.683627 6 1 0 2.215294 -1.982268 1.947845 7 1 0 2.745902 -1.087043 3.379786 8 1 0 1.069802 -1.642482 3.248132 9 14 0 1.134240 1.447292 3.298469 10 6 0 -0.409118 0.965898 4.282124 11 1 0 -0.676383 1.741536 5.009396 12 1 0 -1.260319 0.833933 3.604626 13 1 0 -0.278302 0.025772 4.830163 14 6 0 0.890851 3.174809 2.548305 15 1 0 0.912577 3.926687 3.346382 16 1 0 1.682613 3.431670 1.834569 17 1 0 -0.068842 3.273929 2.030125 18 6 0 2.637134 1.557998 4.453300 19 6 0 3.851884 2.103211 3.993519 20 6 0 4.972957 2.192803 4.819353 21 6 0 4.906115 1.738491 6.138117 22 6 0 3.714379 1.196568 6.620382 23 6 0 2.597872 1.108575 5.785538 24 1 0 1.679835 0.683844 6.185029 25 1 0 3.652807 0.842687 7.646680 26 1 0 5.776958 1.808124 6.785062 27 1 0 5.897191 2.618385 4.435962 28 1 0 3.929256 2.469548 2.971047 29 6 0 -1.378507 0.292908 -0.705017 30 1 0 -2.386374 0.621233 -0.415786 31 1 0 -1.164791 0.761315 -1.675929 32 1 0 -1.406749 -0.792163 -0.853961 33 1 0 -0.277849 1.746184 0.535456 34 1 0 0.323927 -1.234578 0.692648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570925 1.518339 0.000000 4 H 3.011325 2.136725 1.103467 0.000000 5 C 3.786686 2.502978 1.548033 2.136516 0.000000 6 H 4.041613 2.718749 2.192330 2.483006 1.097979 7 H 4.698010 3.469109 2.203577 2.482740 1.094232 8 H 3.995405 2.796939 2.199866 3.069027 1.097166 9 Si 3.411721 2.938989 1.925816 2.470659 2.850946 10 C 3.965263 3.625643 3.127764 4.042898 3.570662 11 H 4.811224 4.628780 4.088011 4.898791 4.573540 12 H 3.402705 3.313625 3.305432 4.289145 3.893536 13 H 4.550713 3.953001 3.371718 4.349992 3.312892 14 C 3.565387 3.741374 3.192272 3.322970 4.519412 15 H 4.611355 4.776433 4.110821 4.247796 5.290011 16 H 3.741951 3.917578 3.341046 3.106014 4.739437 17 H 3.115816 3.653278 3.553219 3.820026 4.959742 18 C 5.172989 4.483713 3.080038 3.212079 3.376869 19 C 5.760411 5.107541 3.673746 3.356774 4.068701 20 C 7.132816 6.411892 4.934407 4.572759 5.060449 21 C 7.911243 7.107107 5.605356 5.460509 5.447594 22 C 7.513091 6.689527 5.247329 5.382466 4.960701 23 C 6.221529 5.448544 4.080760 4.390890 3.941850 24 H 6.201715 5.448484 4.247713 4.800672 3.994924 25 H 8.347391 7.496506 6.098538 6.330442 5.651146 26 H 8.977897 8.151418 6.640897 6.447067 6.399487 27 H 7.730161 7.051009 5.613782 5.070065 5.806749 28 H 5.344614 4.821352 3.520811 2.947669 4.219017 29 C 1.502951 2.505677 3.958698 4.375323 4.962136 30 H 2.161614 3.242124 4.615394 5.165097 5.612649 31 H 2.161490 3.218712 4.586642 4.771672 5.694395 32 H 2.159983 2.655712 4.172756 4.639138 4.870686 33 H 1.088733 2.096140 2.837291 3.139164 4.271434 34 H 2.065184 1.093970 2.207327 2.793221 2.547458 6 7 8 9 10 6 H 0.000000 7 H 1.770149 0.000000 8 H 1.765886 1.770637 0.000000 9 Si 3.841190 3.004483 3.090856 0.000000 10 C 4.585639 3.870779 3.171749 1.892425 0.000000 11 H 5.621530 4.729536 4.195567 2.508427 1.096343 12 H 4.770303 4.448652 3.418944 2.490754 1.095885 13 H 4.307900 3.533802 2.665197 2.522316 1.096036 14 C 5.358185 4.721859 4.871147 1.899026 3.094404 15 H 6.210372 5.338509 5.572254 2.489745 3.374724 16 H 5.441259 4.892550 5.302897 2.526158 4.055354 17 H 5.731636 5.363062 5.191449 2.528380 3.242575 18 C 4.357606 2.856659 3.761919 1.898573 3.107979 19 C 4.853282 3.431849 4.725019 2.880783 4.419605 20 C 5.769010 4.217762 5.693221 4.195786 5.546227 21 C 6.216345 4.500950 5.873695 4.730268 5.682720 22 C 5.846781 4.080966 5.140628 4.213678 4.745933 23 C 4.942424 3.260413 4.042492 2.905591 3.364906 24 H 5.034739 3.484527 3.795958 3.035252 2.839775 25 H 6.521007 4.769981 5.674082 5.061192 5.275856 26 H 7.102900 5.400481 6.824506 5.817333 6.726186 27 H 6.396335 4.977583 6.547489 5.034983 6.521036 28 H 4.878860 3.770508 5.016178 2.994048 4.775078 29 C 5.012934 5.966626 5.036600 4.865635 5.124862 30 H 5.791400 6.607937 5.522124 5.183897 5.108688 31 H 5.664271 6.653586 5.917603 5.522748 6.009268 32 H 4.731349 5.937683 4.866571 5.358588 5.519549 33 H 4.702336 5.025978 4.545089 3.117302 3.829308 34 H 2.389944 3.620558 2.693180 3.826139 4.273616 11 12 13 14 15 11 H 0.000000 12 H 1.771469 0.000000 13 H 1.770434 1.766189 0.000000 14 C 3.250763 3.350082 4.060816 0.000000 15 H 3.172585 3.788574 4.340154 1.096686 0.000000 16 H 4.301272 4.306064 4.941549 1.096487 1.767364 17 H 3.404906 3.138829 4.293554 1.095146 1.766864 18 C 3.364865 4.053968 3.315042 3.048374 3.132100 19 C 4.654891 5.281754 4.698315 3.464778 3.519002 20 C 5.670520 6.494291 5.680832 4.773425 4.654319 21 C 5.695463 6.727682 5.614475 5.574236 5.341379 22 C 4.708615 5.828714 4.529586 5.335500 5.101247 23 C 3.424000 4.440432 3.218319 4.202728 4.090410 24 H 2.837708 3.914781 2.470429 4.478076 4.377514 25 H 5.148309 6.362161 4.904461 6.249851 5.959236 26 H 6.693507 7.783797 6.607918 6.609992 6.322582 27 H 6.656543 7.423297 6.709229 5.379247 5.267373 28 H 5.088887 5.477987 5.208828 3.147699 3.371125 29 C 5.936835 4.345077 5.649781 4.903003 5.904849 30 H 5.797564 4.180544 5.684938 5.103605 5.996916 31 H 6.774433 5.281918 6.607278 5.281550 6.289566 32 H 6.428998 4.748118 5.852493 5.708874 6.729762 33 H 4.491657 3.349217 4.626481 2.731005 3.751401 34 H 5.337807 3.907452 4.366943 4.817422 5.833307 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358497 4.017275 0.000000 19 C 3.336406 4.538456 1.408643 0.000000 20 C 4.611950 5.862453 2.448069 1.395289 0.000000 21 C 5.637228 6.631995 2.831866 2.417379 1.396426 22 C 5.659307 6.300686 2.446903 2.782322 2.412510 23 C 4.673823 5.089523 1.406549 2.402744 2.783899 24 H 5.145586 5.199003 2.163204 3.396339 3.871263 25 H 6.660716 7.162912 3.426506 3.869643 3.399910 26 H 6.626232 7.676678 3.918951 3.403777 2.158335 27 H 5.019098 6.466168 3.428221 2.155096 1.087345 28 H 2.695304 4.185349 2.167389 1.088870 2.140592 29 C 5.066733 4.252377 6.658382 7.260195 8.629563 30 H 5.433168 4.288383 7.058410 7.781651 9.167129 31 H 5.249962 4.609682 7.256499 7.688326 9.050403 32 H 5.883291 5.161497 7.074126 7.715859 9.044178 33 H 2.893435 2.147492 4.886925 5.398181 6.791332 34 H 4.992382 4.719083 5.224166 5.872229 7.098600 21 22 23 24 25 21 C 0.000000 22 C 1.395168 0.000000 23 C 2.418490 1.396888 0.000000 24 H 3.394608 2.142846 1.087557 0.000000 25 H 2.156156 1.087342 2.155792 2.460544 0.000000 26 H 1.087086 2.157627 3.405145 4.290742 2.487262 27 H 2.157262 3.399695 3.871226 4.958607 4.301056 28 H 3.393970 3.870955 3.397968 4.310257 4.958291 29 C 9.402907 8.967472 7.655338 7.548445 9.765615 30 H 9.868247 9.330480 7.970986 7.752982 10.075918 31 H 9.943344 9.634548 8.363714 8.360177 10.494138 32 H 9.754261 9.276142 7.983278 7.826428 10.026602 33 H 7.633043 7.298375 6.019939 6.072789 8.175321 34 H 7.712893 7.248701 6.049688 5.973699 7.984676 26 27 28 29 30 26 H 0.000000 27 H 2.487821 0.000000 28 H 4.289313 2.457824 0.000000 29 C 10.468899 9.207241 6.813483 0.000000 30 H 10.949928 9.805382 7.400951 1.098748 0.000000 31 H 10.994183 9.522369 7.103644 1.098977 1.760639 32 H 10.803787 9.641715 7.330920 1.095610 1.774641 33 H 8.701845 7.355664 4.914782 2.205048 2.572208 34 H 8.724168 7.740736 5.648898 2.680478 3.466755 31 32 33 34 31 H 0.000000 32 H 1.774111 0.000000 33 H 2.578150 3.106140 0.000000 34 H 3.436572 2.362830 3.044961 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2662847 0.3029230 0.2989445 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6799651707 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000286 -0.000739 Rot= 1.000000 0.000060 0.000015 0.000022 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937203130 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005063541 0.006680793 -0.005731995 2 6 0.004421670 -0.006527461 0.006350067 3 6 0.001522474 -0.001701312 -0.000346813 4 1 -0.000461490 0.001317071 0.000093214 5 6 0.000111912 0.000052355 0.000058162 6 1 -0.000013392 0.000010340 -0.000000756 7 1 0.000016942 -0.000031688 0.000014032 8 1 -0.000001075 -0.000004408 0.000011334 9 14 0.000062497 -0.000052348 0.000025845 10 6 -0.000012028 -0.000019396 -0.000028526 11 1 0.000044303 -0.000049949 0.000061321 12 1 -0.000043667 0.000084349 0.000016188 13 1 -0.000028523 -0.000049735 -0.000082363 14 6 -0.000024962 0.000006880 -0.000003791 15 1 0.000030425 0.000009512 -0.000002047 16 1 -0.000024963 -0.000015816 -0.000023082 17 1 -0.000015132 0.000030113 0.000034918 18 6 -0.000027923 0.000026411 0.000036052 19 6 0.000012466 -0.000051485 -0.000012534 20 6 -0.000005026 0.000003453 0.000004577 21 6 -0.000005165 -0.000000168 0.000001041 22 6 0.000000105 0.000001520 -0.000001802 23 6 -0.000019237 0.000068265 0.000017928 24 1 0.000001372 -0.000009446 -0.000002268 25 1 -0.000000307 -0.000003181 0.000000237 26 1 -0.000001949 0.000001429 0.000002073 27 1 -0.000002266 0.000004013 0.000002927 28 1 -0.000001698 0.000001337 0.000002687 29 6 -0.000486109 0.000327951 -0.000412400 30 1 -0.000018639 -0.000037439 -0.000056282 31 1 -0.000066148 -0.000006807 -0.000000703 32 1 0.000045409 0.000003643 0.000012490 33 1 -0.000237565 0.000342477 -0.000205416 34 1 0.000291228 -0.000411273 0.000165687 ------------------------------------------------------------------- Cartesian Forces: Max 0.006680793 RMS 0.001448447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011227405 RMS 0.000863468 Search for a local minimum. Step number 179 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845456 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05741 0.00028 0.00000 0.00124 0.00124 2.05864 R4 2.86925 0.00064 0.00000 0.00287 0.00287 2.87212 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92536 0.00005 0.00000 0.00022 0.00022 2.92558 R8 3.63926 0.00002 0.00000 0.00011 0.00011 3.63937 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06780 0.00002 0.00000 0.00008 0.00008 2.06788 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57616 0.00002 0.00000 0.00009 0.00009 3.57625 R13 3.58864 0.00003 0.00000 0.00015 0.00015 3.58879 R14 3.58778 0.00000 0.00000 -0.00001 -0.00001 3.58777 R15 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 R16 2.07092 0.00001 0.00000 0.00006 0.00006 2.07098 R17 2.07121 -0.00001 0.00000 -0.00002 -0.00002 2.07118 R18 2.07244 0.00000 0.00000 0.00002 0.00002 2.07245 R19 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R20 2.06953 0.00000 0.00000 -0.00001 -0.00001 2.06952 R21 2.66195 -0.00001 0.00000 -0.00002 -0.00002 2.66193 R22 2.65799 -0.00001 0.00000 -0.00003 -0.00003 2.65797 R23 2.63671 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05767 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63974 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07677 -0.00002 0.00000 -0.00008 -0.00008 2.07669 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17067 0.00048 0.00000 0.00213 0.00213 2.17280 A2 2.09318 0.00014 0.00000 0.00064 0.00064 2.09382 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25157 0.00027 0.00000 0.00121 0.00121 2.25279 A5 2.03567 0.00029 0.00000 0.00131 0.00131 2.03698 A6 1.99594 -0.00057 0.00000 -0.00252 -0.00252 1.99341 A7 1.88719 -0.00003 0.00000 -0.00017 -0.00017 1.88702 A8 1.90977 0.00019 0.00000 0.00027 0.00027 1.91004 A9 2.03601 -0.00005 0.00000 0.00031 0.00031 2.03632 A10 1.85278 0.00038 0.00000 0.00002 0.00002 1.85280 A11 1.85158 -0.00033 0.00000 0.00006 0.00006 1.85164 A12 1.91691 -0.00013 0.00000 -0.00051 -0.00051 1.91640 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93286 A14 1.95251 0.00005 0.00000 0.00024 0.00024 1.95275 A15 1.94423 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87971 -0.00001 0.00000 -0.00006 -0.00006 1.87965 A17 1.86950 0.00000 0.00000 0.00000 0.00000 1.86950 A18 1.88148 -0.00002 0.00000 -0.00010 -0.00010 1.88137 A19 1.91985 -0.00001 0.00000 -0.00002 -0.00002 1.91982 A20 1.97484 0.00003 0.00000 0.00012 0.00012 1.97496 A21 1.87255 -0.00001 0.00000 -0.00002 -0.00002 1.87253 A22 1.90944 -0.00001 0.00000 -0.00005 -0.00005 1.90939 A23 1.92223 0.00001 0.00000 0.00003 0.00003 1.92226 A24 1.86365 -0.00001 0.00000 -0.00006 -0.00006 1.86360 A25 1.94298 0.00001 0.00000 0.00003 0.00003 1.94301 A26 1.92063 0.00003 0.00000 0.00012 0.00012 1.92075 A27 1.96141 -0.00001 0.00000 -0.00005 -0.00005 1.96136 A28 1.88173 -0.00002 0.00000 -0.00007 -0.00007 1.88166 A29 1.87994 0.00000 0.00000 0.00001 0.00001 1.87995 A30 1.87396 -0.00001 0.00000 -0.00003 -0.00003 1.87393 A31 1.91099 0.00001 0.00000 0.00002 0.00002 1.91101 A32 1.95809 -0.00001 0.00000 -0.00004 -0.00004 1.95805 A33 1.96228 0.00003 0.00000 0.00012 0.00012 1.96240 A34 1.87421 0.00000 0.00000 -0.00001 -0.00001 1.87421 A35 1.87511 -0.00002 0.00000 -0.00007 -0.00007 1.87504 A36 1.87925 -0.00001 0.00000 -0.00004 -0.00004 1.87921 A37 2.10211 0.00000 0.00000 0.00001 0.00001 2.10212 A38 2.13578 0.00000 0.00000 -0.00001 -0.00001 2.13576 A39 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A40 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A41 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08714 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09767 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 0.00001 0.00001 2.12191 A53 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A54 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 A55 1.94474 0.00010 0.00000 0.00043 0.00043 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88397 -0.00001 0.00000 -0.00005 -0.00005 1.88392 A60 1.88287 -0.00001 0.00000 -0.00003 -0.00003 1.88284 D1 3.11860 -0.00029 0.00000 -0.00005 -0.00005 3.11855 D2 -0.02139 0.00028 0.00000 0.00004 0.00004 -0.02135 D3 0.00800 -0.00029 0.00000 -0.00006 -0.00006 0.00794 D4 -3.13198 0.00028 0.00000 0.00003 0.00003 -3.13195 D5 2.14432 -0.00004 0.00000 -0.00017 -0.00017 2.14415 D6 -2.06628 -0.00001 0.00000 -0.00004 -0.00004 -2.06633 D7 0.03817 -0.00003 0.00000 -0.00012 -0.00012 0.03805 D8 -1.02708 -0.00003 0.00000 -0.00011 -0.00011 -1.02719 D9 1.04551 0.00000 0.00000 0.00001 0.00001 1.04552 D10 -3.13323 -0.00001 0.00000 -0.00006 -0.00006 -3.13329 D11 -1.39626 0.00107 0.00000 0.00000 0.00000 -1.39626 D12 2.87618 0.00054 0.00000 -0.00007 -0.00007 2.87610 D13 0.68730 0.00059 0.00000 0.00015 0.00015 0.68745 D14 1.74375 0.00051 0.00000 -0.00008 -0.00008 1.74367 D15 -0.26699 -0.00002 0.00000 -0.00016 -0.00016 -0.26715 D16 -2.45587 0.00003 0.00000 0.00007 0.00007 -2.45580 D17 0.96433 0.00008 0.00000 -0.00015 -0.00015 0.96419 D18 3.06149 0.00009 0.00000 -0.00011 -0.00011 3.06138 D19 -1.11446 0.00009 0.00000 -0.00009 -0.00009 -1.11455 D20 -1.06834 -0.00018 0.00000 -0.00009 -0.00009 -1.06843 D21 1.02882 -0.00018 0.00000 -0.00006 -0.00006 1.02876 D22 3.13606 -0.00017 0.00000 -0.00003 -0.00003 3.13602 D23 -3.06286 0.00007 0.00000 0.00007 0.00007 -3.06279 D24 -0.96570 0.00007 0.00000 0.00011 0.00011 -0.96560 D25 1.14153 0.00008 0.00000 0.00013 0.00013 1.14166 D26 1.03878 0.00011 0.00000 -0.00009 -0.00009 1.03869 D27 -1.10257 0.00011 0.00000 -0.00010 -0.00010 -1.10267 D28 3.12967 0.00012 0.00000 -0.00008 -0.00008 3.12958 D29 3.14139 -0.00021 0.00000 -0.00007 -0.00007 3.14132 D30 1.00004 -0.00021 0.00000 -0.00008 -0.00008 0.99996 D31 -1.05091 -0.00021 0.00000 -0.00006 -0.00006 -1.05097 D32 -1.14650 0.00000 0.00000 -0.00026 -0.00026 -1.14676 D33 2.99533 0.00000 0.00000 -0.00026 -0.00026 2.99507 D34 0.94439 0.00000 0.00000 -0.00025 -0.00025 0.94414 D35 -3.09757 -0.00007 0.00000 -0.00032 -0.00032 -3.09789 D36 -1.01234 -0.00007 0.00000 -0.00032 -0.00032 -1.01266 D37 1.07503 -0.00007 0.00000 -0.00031 -0.00031 1.07472 D38 -0.91814 -0.00005 0.00000 -0.00021 -0.00021 -0.91835 D39 1.16708 -0.00005 0.00000 -0.00021 -0.00021 1.16687 D40 -3.02873 -0.00005 0.00000 -0.00020 -0.00020 -3.02893 D41 1.12518 -0.00007 0.00000 -0.00029 -0.00029 1.12489 D42 -3.07278 -0.00007 0.00000 -0.00029 -0.00029 -3.07307 D43 -0.98540 -0.00006 0.00000 -0.00028 -0.00028 -0.98569 D44 -2.90768 0.00003 0.00000 0.00013 0.00013 -2.90756 D45 -0.82861 0.00002 0.00000 0.00011 0.00011 -0.82850 D46 1.29265 0.00003 0.00000 0.00012 0.00012 1.29276 D47 1.22838 0.00002 0.00000 0.00011 0.00011 1.22848 D48 -2.97573 0.00002 0.00000 0.00009 0.00009 -2.97564 D49 -0.85448 0.00002 0.00000 0.00010 0.00010 -0.85438 D50 -0.85154 0.00003 0.00000 0.00013 0.00013 -0.85141 D51 1.22754 0.00002 0.00000 0.00011 0.00011 1.22765 D52 -2.93439 0.00003 0.00000 0.00012 0.00012 -2.93427 D53 1.22792 -0.00004 0.00000 -0.00016 -0.00016 1.22776 D54 -1.91300 -0.00004 0.00000 -0.00018 -0.00018 -1.91318 D55 -2.96590 -0.00004 0.00000 -0.00018 -0.00018 -2.96608 D56 0.17636 -0.00005 0.00000 -0.00020 -0.00020 0.17616 D57 -0.89430 -0.00006 0.00000 -0.00026 -0.00026 -0.89456 D58 2.24796 -0.00006 0.00000 -0.00028 -0.00028 2.24768 D59 -3.13805 0.00000 0.00000 -0.00002 -0.00002 -3.13807 D60 0.00647 0.00000 0.00000 -0.00002 -0.00002 0.00645 D61 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14021 0.00000 0.00000 0.00002 0.00002 3.14022 D64 -0.00484 0.00001 0.00000 0.00003 0.00003 -0.00481 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13740 0.00000 0.00000 0.00001 0.00001 3.13741 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13894 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13982 0.00000 0.00000 -0.00001 -0.00001 -3.13983 D81 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D82 0.00102 0.00000 0.00000 -0.00001 -0.00001 0.00102 Item Value Threshold Converged? Maximum Force 0.011227 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029050 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-3.620930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370365 0.688338 0.314982 2 6 0 0.447869 -0.184318 0.951401 3 6 0 1.527329 0.093724 1.984566 4 1 0 2.431138 0.436934 1.452687 5 6 0 1.918205 -1.227919 2.689720 6 1 0 2.221356 -1.985669 1.955276 7 1 0 2.750579 -1.087953 3.386136 8 1 0 1.074964 -1.644825 3.254497 9 14 0 1.137067 1.444639 3.300509 10 6 0 -0.406440 0.963306 4.284049 11 1 0 -0.674370 1.739409 5.010571 12 1 0 -1.257432 0.830309 3.606441 13 1 0 -0.275297 0.023722 4.832912 14 6 0 0.892847 3.171318 2.548486 15 1 0 0.913884 3.924044 3.345794 16 1 0 1.684691 3.427894 1.834747 17 1 0 -0.066715 3.269457 2.029889 18 6 0 2.639421 1.557589 4.455814 19 6 0 3.854063 2.102879 3.995879 20 6 0 4.974728 2.194111 4.822081 21 6 0 4.907564 1.741417 6.141379 22 6 0 3.715922 1.199458 6.623800 23 6 0 2.599831 1.109819 5.788585 24 1 0 1.681852 0.685086 6.188209 25 1 0 3.654097 0.846826 7.650513 26 1 0 5.778090 1.812329 6.788613 27 1 0 5.898899 2.619711 4.438556 28 1 0 3.931678 2.467975 2.972984 29 6 0 -1.391810 0.299521 -0.718736 30 1 0 -2.400064 0.627537 -0.430571 31 1 0 -1.178028 0.767124 -1.689975 32 1 0 -1.419386 -0.785687 -0.866702 33 1 0 -0.293221 1.755401 0.520386 34 1 0 0.330929 -1.242873 0.697935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596597 1.519859 0.000000 4 H 3.034139 2.137896 1.103431 0.000000 5 C 3.814312 2.504545 1.548150 2.136607 0.000000 6 H 4.069140 2.719906 2.192352 2.483065 1.097949 7 H 4.725197 3.470874 2.203883 2.483053 1.094272 8 H 4.021614 2.798317 2.199980 3.069113 1.097196 9 Si 3.428952 2.940544 1.925872 2.470735 2.850580 10 C 3.978743 3.626765 3.127820 4.042960 3.570340 11 H 4.821381 4.630011 4.088088 4.898894 4.573055 12 H 3.411853 3.314627 3.305742 4.289400 3.893758 13 H 4.567542 3.953780 3.371564 4.349881 3.312300 14 C 3.570635 3.742857 3.192516 3.323247 4.519357 15 H 4.615724 4.777963 4.111035 4.248041 5.289784 16 H 3.746746 3.918942 3.341242 3.106283 4.739420 17 H 3.113725 3.654654 3.553634 3.820421 4.960008 18 C 5.192388 4.485315 3.080052 3.212168 3.376137 19 C 5.778903 5.109039 3.673660 3.356771 4.067900 20 C 7.152015 6.413388 4.934337 4.572782 5.059603 21 C 7.931734 7.108671 5.605352 5.460603 5.446758 22 C 7.533934 6.691122 5.247388 5.382613 4.959933 23 C 6.241798 5.450145 4.080842 4.391041 3.941142 24 H 6.221446 5.450021 4.247847 4.800852 3.994355 25 H 8.368478 7.498084 6.098628 6.330615 5.650430 26 H 8.998597 8.152968 6.640891 6.447162 6.398651 27 H 7.748402 7.052415 5.613671 5.070039 5.805911 28 H 5.360938 4.822695 3.520644 2.947550 4.218287 29 C 1.504361 2.531378 3.983913 4.398737 4.990675 30 H 2.163152 3.267978 4.641364 5.188787 5.641488 31 H 2.162957 3.244326 4.612448 4.797023 5.722638 32 H 2.160920 2.674656 4.193593 4.658423 4.897267 33 H 1.089387 2.120731 2.866949 3.166966 4.300769 34 H 2.089987 1.094742 2.207552 2.793257 2.546935 6 7 8 9 10 6 H 0.000000 7 H 1.770121 0.000000 8 H 1.765889 1.770627 0.000000 9 Si 3.840878 3.004126 3.090431 0.000000 10 C 4.585297 3.870489 3.171259 1.892471 0.000000 11 H 5.621055 4.728958 4.194879 2.508487 1.096338 12 H 4.770539 4.448867 3.419097 2.490908 1.095915 13 H 4.307171 3.533399 2.664329 2.522308 1.096023 14 C 5.358297 4.721675 4.871022 1.899106 3.094453 15 H 6.210292 5.338089 5.571947 2.489842 3.374841 16 H 5.441433 4.892423 5.302823 2.526193 4.055379 17 H 5.732119 5.363169 5.191654 2.528543 3.242682 18 C 4.356851 2.855777 3.761136 1.898566 3.108045 19 C 4.852423 3.430871 4.724228 2.880779 4.419678 20 C 5.768031 4.216719 5.692355 4.195775 5.546289 21 C 6.215330 4.499920 5.872780 4.730250 5.682760 22 C 5.845842 4.080025 5.139728 4.213653 4.745953 23 C 4.941614 3.259554 4.041644 2.905564 3.364931 24 H 5.034055 3.483885 3.795189 3.035214 2.839753 25 H 6.520084 4.769133 5.673201 5.061162 5.275852 26 H 7.101851 5.399473 6.823582 5.817315 6.726224 27 H 6.395351 4.976573 6.546649 5.034976 6.521108 28 H 4.878102 3.769658 5.015495 2.994050 4.775164 29 C 5.042559 5.994534 5.064784 4.884756 5.141928 30 H 5.820536 6.636210 5.551503 5.205758 5.129807 31 H 5.693992 6.681480 5.944853 5.542889 6.026840 32 H 4.760097 5.963774 4.893280 5.373589 5.533107 33 H 4.730498 5.055878 4.572618 3.141875 3.847777 34 H 2.388801 3.620101 2.692799 3.827006 4.274477 11 12 13 14 15 11 H 0.000000 12 H 1.771442 0.000000 13 H 1.770425 1.766183 0.000000 14 C 3.250907 3.350119 4.060852 0.000000 15 H 3.172801 3.788635 4.340298 1.096695 0.000000 16 H 4.301396 4.306093 4.941552 1.096481 1.767362 17 H 3.405108 3.138912 4.293628 1.095141 1.766824 18 C 3.364821 4.054113 3.315197 3.048366 3.132049 19 C 4.654935 5.281902 4.698419 3.464867 3.519077 20 C 5.670502 6.494425 5.680974 4.773460 4.654304 21 C 5.695324 6.727793 5.614678 5.574176 5.341220 22 C 4.708367 5.828806 4.529842 5.335369 5.100991 23 C 3.423753 4.440536 3.218584 4.202595 4.090172 24 H 2.837290 3.914845 2.470762 4.477885 4.377208 25 H 5.147973 6.362226 4.904744 6.249675 5.958913 26 H 6.693354 7.783903 6.608129 6.609925 6.322407 27 H 6.656575 7.423439 6.709350 5.379329 5.267427 28 H 5.089032 5.478146 5.208872 3.147917 3.371380 29 C 5.950878 4.359695 5.669520 4.913412 5.913865 30 H 5.815523 4.200499 5.708195 5.117506 6.009172 31 H 6.789427 5.297388 6.626887 5.294641 6.300890 32 H 6.439992 4.758853 5.869386 5.715578 6.735789 33 H 4.506361 3.362920 4.647248 2.743131 3.760724 34 H 5.338864 3.909013 4.366900 4.819271 5.835069 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358503 4.017310 0.000000 19 C 3.336515 4.538560 1.408630 0.000000 20 C 4.612020 5.862496 2.448055 1.395286 0.000000 21 C 5.637215 6.631946 2.831853 2.417372 1.396420 22 C 5.659227 6.300576 2.446891 2.782305 2.412491 23 C 4.673733 5.089430 1.406536 2.402720 2.783874 24 H 5.145448 5.198855 2.163190 3.396314 3.871239 25 H 6.660601 7.162751 3.426493 3.869627 3.399893 26 H 6.626217 7.676615 3.918939 3.403771 2.158331 27 H 5.019216 6.466250 3.428206 2.155094 1.087345 28 H 2.695548 4.185564 2.167376 1.088868 2.140588 29 C 5.076598 4.258091 6.679036 7.280033 8.650025 30 H 5.445998 4.298619 7.080831 7.802833 9.188693 31 H 5.262939 4.618882 7.277945 7.709418 9.071912 32 H 5.889600 5.163735 7.091829 7.732902 9.062348 33 H 2.904636 2.149946 4.911935 5.422154 6.815301 34 H 4.994105 4.721583 5.224307 5.872220 7.098332 21 22 23 24 25 21 C 0.000000 22 C 1.395155 0.000000 23 C 2.418472 1.396882 0.000000 24 H 3.394590 2.142839 1.087558 0.000000 25 H 2.156144 1.087342 2.155787 2.460537 0.000000 26 H 1.087086 2.157616 3.405129 4.290725 2.487250 27 H 2.157256 3.399676 3.871201 4.958582 4.301038 28 H 3.393961 3.870936 3.397943 4.310230 4.958272 29 C 9.424560 8.989530 7.676914 7.569805 9.788005 30 H 9.891040 9.353958 7.994339 7.776478 10.099747 31 H 9.965630 9.656941 8.385614 8.381612 10.516678 32 H 9.773932 9.296226 8.002493 7.845548 10.047303 33 H 7.657931 7.323521 6.044869 6.096778 8.200338 34 H 7.712500 7.248382 6.049612 5.973703 7.984274 26 27 28 29 30 26 H 0.000000 27 H 2.487816 0.000000 28 H 4.289305 2.457821 0.000000 29 C 10.490773 9.226883 6.831582 0.000000 30 H 10.972810 9.825983 7.420402 1.098732 0.000000 31 H 11.016646 9.543263 7.123565 1.098937 1.760385 32 H 10.823918 9.659182 7.345978 1.095596 1.774583 33 H 8.726667 7.378444 4.936878 2.204974 2.572001 34 H 8.723656 7.740420 5.649039 2.711782 3.497182 31 32 33 34 31 H 0.000000 32 H 1.774051 0.000000 33 H 2.577843 3.106347 0.000000 34 H 3.466865 2.391801 3.067692 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2655662 0.3019638 0.2979938 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5908182158 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936977537 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011334555 -0.011102056 0.007106931 2 6 -0.011989801 0.011385468 -0.006475504 3 6 0.000468285 -0.001274862 -0.001228499 4 1 -0.000448927 0.001381615 0.000067826 5 6 -0.000115526 -0.000065681 -0.000108833 6 1 0.000006473 -0.000020708 -0.000011208 7 1 -0.000003775 0.000053372 -0.000051548 8 1 0.000021397 0.000020083 -0.000005143 9 14 -0.000155155 0.000090370 -0.000030974 10 6 -0.000023067 -0.000032624 -0.000047237 11 1 0.000064458 -0.000043755 0.000071392 12 1 0.000017233 0.000081281 -0.000002049 13 1 -0.000031244 -0.000057651 -0.000063429 14 6 -0.000002063 -0.000038796 -0.000038286 15 1 0.000035040 -0.000009142 0.000000607 16 1 -0.000018555 -0.000009995 -0.000025091 17 1 -0.000022248 -0.000025679 0.000024659 18 6 -0.000022890 0.000010754 0.000022416 19 6 0.000022125 -0.000052246 -0.000020890 20 6 0.000000683 0.000008011 -0.000000245 21 6 0.000003802 0.000002504 0.000002766 22 6 -0.000003963 -0.000000348 0.000006659 23 6 -0.000029118 0.000058142 0.000030518 24 1 0.000001381 -0.000008953 -0.000003364 25 1 -0.000000936 -0.000002933 -0.000000009 26 1 -0.000001839 0.000001506 0.000001539 27 1 -0.000002781 0.000004356 0.000002763 28 1 -0.000001743 0.000003647 0.000000086 29 6 0.000832746 -0.000564327 0.000718747 30 1 0.000027154 0.000016184 0.000118365 31 1 0.000088458 0.000058936 0.000012797 32 1 -0.000034143 0.000000049 -0.000065526 33 1 0.000458147 -0.000580161 0.000307205 34 1 -0.000474162 0.000713639 -0.000317443 ------------------------------------------------------------------- Cartesian Forces: Max 0.011989801 RMS 0.002477694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019363146 RMS 0.001477826 Search for a local minimum. Step number 180 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847115 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84017 R3 2.05864 -0.00048 0.00000 -0.00124 -0.00124 2.05741 R4 2.87212 -0.00111 0.00000 -0.00287 -0.00287 2.86925 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92558 -0.00009 0.00000 -0.00022 -0.00022 2.92535 R8 3.63937 -0.00004 0.00000 -0.00010 -0.00010 3.63927 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06788 -0.00003 0.00000 -0.00008 -0.00008 2.06780 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57625 -0.00003 0.00000 -0.00009 -0.00009 3.57616 R13 3.58879 -0.00006 0.00000 -0.00015 -0.00015 3.58864 R14 3.58777 0.00000 0.00000 0.00001 0.00001 3.58778 R15 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R16 2.07098 -0.00002 0.00000 -0.00006 -0.00006 2.07092 R17 2.07118 0.00001 0.00000 0.00003 0.00003 2.07121 R18 2.07245 -0.00001 0.00000 -0.00002 -0.00002 2.07243 R19 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R21 2.66193 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65797 0.00001 0.00000 0.00002 0.00002 2.65799 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00001 0.00001 2.05767 R25 2.63885 0.00001 0.00000 0.00001 0.00001 2.63886 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63974 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07633 R33 2.07669 0.00003 0.00000 0.00008 0.00008 2.07676 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17280 -0.00082 0.00000 -0.00213 -0.00213 2.17067 A2 2.09382 -0.00025 0.00000 -0.00064 -0.00064 2.09318 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25279 -0.00047 0.00000 -0.00122 -0.00122 2.25157 A5 2.03698 -0.00051 0.00000 -0.00131 -0.00131 2.03568 A6 1.99341 0.00098 0.00000 0.00253 0.00253 1.99594 A7 1.88702 0.00007 0.00000 0.00016 0.00016 1.88718 A8 1.91004 0.00003 0.00000 -0.00026 -0.00026 1.90978 A9 2.03632 -0.00025 0.00000 -0.00033 -0.00033 2.03599 A10 1.85280 0.00037 0.00000 -0.00001 -0.00001 1.85279 A11 1.85164 -0.00037 0.00000 -0.00007 -0.00007 1.85157 A12 1.91640 0.00020 0.00000 0.00054 0.00054 1.91693 A13 1.93286 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95275 -0.00009 0.00000 -0.00024 -0.00024 1.95251 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87965 0.00002 0.00000 0.00006 0.00006 1.87971 A17 1.86950 0.00000 0.00000 -0.00001 -0.00001 1.86950 A18 1.88137 0.00004 0.00000 0.00010 0.00010 1.88148 A19 1.91982 0.00002 0.00000 0.00004 0.00004 1.91986 A20 1.97496 -0.00006 0.00000 -0.00016 -0.00016 1.97480 A21 1.87253 0.00001 0.00000 0.00003 0.00003 1.87256 A22 1.90939 0.00003 0.00000 0.00007 0.00007 1.90946 A23 1.92226 -0.00002 0.00000 -0.00005 -0.00005 1.92222 A24 1.86360 0.00002 0.00000 0.00006 0.00006 1.86366 A25 1.94301 -0.00001 0.00000 -0.00002 -0.00002 1.94299 A26 1.92075 -0.00004 0.00000 -0.00011 -0.00011 1.92064 A27 1.96136 0.00001 0.00000 0.00003 0.00003 1.96139 A28 1.88166 0.00003 0.00000 0.00007 0.00007 1.88173 A29 1.87995 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87393 0.00001 0.00000 0.00003 0.00003 1.87396 A31 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A32 1.95805 0.00001 0.00000 0.00003 0.00003 1.95808 A33 1.96240 -0.00005 0.00000 -0.00012 -0.00012 1.96228 A34 1.87421 0.00000 0.00000 0.00000 0.00000 1.87421 A35 1.87504 0.00003 0.00000 0.00007 0.00007 1.87511 A36 1.87921 0.00001 0.00000 0.00004 0.00004 1.87924 A37 2.10212 0.00000 0.00000 -0.00001 -0.00001 2.10211 A38 2.13576 0.00000 0.00000 0.00000 0.00000 2.13577 A39 2.04530 0.00000 0.00000 0.00001 0.00001 2.04530 A40 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A41 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09767 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 -0.00001 -0.00001 2.12190 A53 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A54 2.07118 0.00000 0.00000 0.00001 0.00001 2.07119 A55 1.94518 -0.00017 0.00000 -0.00043 -0.00043 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88392 0.00002 0.00000 0.00005 0.00005 1.88397 A60 1.88284 0.00001 0.00000 0.00003 0.00003 1.88287 D1 3.11855 -0.00026 0.00000 0.00005 0.00005 3.11860 D2 -0.02135 0.00027 0.00000 -0.00001 -0.00001 -0.02136 D3 0.00794 -0.00026 0.00000 0.00004 0.00004 0.00798 D4 -3.13195 0.00027 0.00000 -0.00003 -0.00003 -3.13198 D5 2.14415 0.00001 0.00000 0.00003 0.00003 2.14418 D6 -2.06633 -0.00004 0.00000 -0.00009 -0.00009 -2.06642 D7 0.03805 -0.00001 0.00000 -0.00002 -0.00002 0.03803 D8 -1.02719 0.00000 0.00000 -0.00001 -0.00001 -1.02720 D9 1.04552 -0.00005 0.00000 -0.00013 -0.00013 1.04539 D10 -3.13329 -0.00002 0.00000 -0.00006 -0.00006 -3.13334 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87610 0.00058 0.00000 0.00006 0.00006 2.87616 D13 0.68745 0.00048 0.00000 -0.00019 -0.00019 0.68727 D14 1.74367 0.00056 0.00000 0.00006 0.00006 1.74373 D15 -0.26715 0.00006 0.00000 0.00012 0.00012 -0.26703 D16 -2.45580 -0.00004 0.00000 -0.00012 -0.00012 -2.45592 D17 0.96419 0.00015 0.00000 0.00010 0.00010 0.96428 D18 3.06138 0.00014 0.00000 0.00007 0.00007 3.06145 D19 -1.11455 0.00013 0.00000 0.00004 0.00004 -1.11451 D20 -1.06843 -0.00014 0.00000 0.00005 0.00005 -1.06838 D21 1.02876 -0.00016 0.00000 0.00002 0.00002 1.02878 D22 3.13602 -0.00017 0.00000 -0.00001 -0.00001 3.13601 D23 -3.06279 0.00000 0.00000 -0.00013 -0.00013 -3.06292 D24 -0.96560 -0.00001 0.00000 -0.00016 -0.00016 -0.96576 D25 1.14166 -0.00002 0.00000 -0.00018 -0.00018 1.14147 D26 1.03869 0.00011 0.00000 -0.00007 -0.00007 1.03862 D27 -1.10267 0.00011 0.00000 -0.00007 -0.00007 -1.10274 D28 3.12958 0.00010 0.00000 -0.00008 -0.00008 3.12950 D29 3.14132 -0.00024 0.00000 -0.00012 -0.00012 3.14120 D30 0.99996 -0.00024 0.00000 -0.00013 -0.00013 0.99983 D31 -1.05097 -0.00025 0.00000 -0.00014 -0.00014 -1.05111 D32 -1.14676 0.00009 0.00000 0.00009 0.00009 -1.14667 D33 2.99507 0.00009 0.00000 0.00008 0.00008 2.99515 D34 0.94414 0.00009 0.00000 0.00007 0.00007 0.94421 D35 -3.09789 -0.00004 0.00000 -0.00010 -0.00010 -3.09799 D36 -1.01266 -0.00003 0.00000 -0.00009 -0.00009 -1.01275 D37 1.07472 -0.00004 0.00000 -0.00010 -0.00010 1.07462 D38 -0.91835 -0.00009 0.00000 -0.00022 -0.00022 -0.91858 D39 1.16687 -0.00008 0.00000 -0.00022 -0.00022 1.16666 D40 -3.02893 -0.00009 0.00000 -0.00023 -0.00023 -3.02916 D41 1.12489 -0.00005 0.00000 -0.00013 -0.00013 1.12476 D42 -3.07307 -0.00005 0.00000 -0.00012 -0.00012 -3.07319 D43 -0.98569 -0.00005 0.00000 -0.00013 -0.00013 -0.98582 D44 -2.90756 0.00002 0.00000 0.00005 0.00005 -2.90751 D45 -0.82850 0.00003 0.00000 0.00006 0.00006 -0.82844 D46 1.29276 0.00002 0.00000 0.00004 0.00004 1.29280 D47 1.22848 0.00002 0.00000 0.00006 0.00006 1.22854 D48 -2.97564 0.00003 0.00000 0.00007 0.00007 -2.97557 D49 -0.85438 0.00002 0.00000 0.00005 0.00005 -0.85433 D50 -0.85141 0.00001 0.00000 0.00004 0.00004 -0.85137 D51 1.22765 0.00002 0.00000 0.00005 0.00005 1.22770 D52 -2.93427 0.00001 0.00000 0.00003 0.00003 -2.93424 D53 1.22776 -0.00007 0.00000 -0.00018 -0.00018 1.22759 D54 -1.91318 -0.00007 0.00000 -0.00019 -0.00019 -1.91337 D55 -2.96608 -0.00005 0.00000 -0.00014 -0.00014 -2.96622 D56 0.17616 -0.00006 0.00000 -0.00015 -0.00015 0.17601 D57 -0.89456 -0.00002 0.00000 -0.00004 -0.00004 -0.89461 D58 2.24768 -0.00002 0.00000 -0.00005 -0.00005 2.24762 D59 -3.13807 0.00000 0.00000 -0.00001 -0.00001 -3.13808 D60 0.00645 0.00000 0.00000 -0.00001 -0.00001 0.00644 D61 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14022 0.00001 0.00000 0.00001 0.00001 3.14024 D64 -0.00481 0.00001 0.00000 0.00002 0.00002 -0.00480 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13741 0.00000 0.00000 0.00001 0.00001 3.13741 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D76 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D81 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D82 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 Item Value Threshold Converged? Maximum Force 0.019363 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028826 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.187999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357578 0.680433 0.327592 2 6 0 0.443868 -0.177828 0.948988 3 6 0 1.523158 0.097750 1.980757 4 1 0 2.426932 0.441159 1.448870 5 6 0 1.913432 -1.225269 2.683398 6 1 0 2.215607 -1.982085 1.947546 7 1 0 2.746319 -1.086852 3.379446 8 1 0 1.070264 -1.642470 3.248007 9 14 0 1.134271 1.447311 3.298415 10 6 0 -0.409106 0.965853 4.282006 11 1 0 -0.676160 1.741256 5.009607 12 1 0 -1.260392 0.834319 3.604532 13 1 0 -0.278420 0.025486 4.829663 14 6 0 0.890912 3.174852 2.548291 15 1 0 0.912774 3.926733 3.346361 16 1 0 1.682623 3.431651 1.834476 17 1 0 -0.068824 3.274039 2.030203 18 6 0 2.637114 1.557974 4.453312 19 6 0 3.851998 2.102863 3.993499 20 6 0 4.973021 2.192444 4.819401 21 6 0 4.905993 1.738446 6.138264 22 6 0 3.714123 1.196846 6.620559 23 6 0 2.597665 1.108861 5.785648 24 1 0 1.679522 0.684377 6.185156 25 1 0 3.652409 0.843207 7.646933 26 1 0 5.776799 1.808070 6.785261 27 1 0 5.897363 2.617770 4.435984 28 1 0 3.929514 2.468953 2.970948 29 6 0 -1.378710 0.292817 -0.704834 30 1 0 -2.386610 0.620872 -0.415411 31 1 0 -1.165231 0.761430 -1.675699 32 1 0 -1.406734 -0.792236 -0.853949 33 1 0 -0.278121 1.746146 0.535641 34 1 0 0.324079 -1.234547 0.692542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570922 1.518340 0.000000 4 H 3.011314 2.136719 1.103468 0.000000 5 C 3.786688 2.502984 1.548031 2.136522 0.000000 6 H 4.041601 2.718735 2.192329 2.483032 1.097979 7 H 4.698008 3.469110 2.203573 2.482730 1.094232 8 H 3.995427 2.796969 2.199865 3.069032 1.097166 9 Si 3.411672 2.938969 1.925817 2.470654 2.850968 10 C 3.965037 3.625546 3.127779 4.042905 3.570819 11 H 4.811247 4.628819 4.088036 4.898804 4.573566 12 H 3.402512 3.313737 3.305651 4.289267 3.894040 13 H 4.550150 3.952553 3.371524 4.349882 3.312862 14 C 3.565440 3.741401 3.192238 3.322824 4.519388 15 H 4.611423 4.776473 4.110785 4.247631 5.289987 16 H 3.741967 3.917517 3.340916 3.105757 4.739288 17 H 3.115935 3.653390 3.553260 3.819941 4.959816 18 C 5.172989 4.483706 3.080045 3.212183 3.376796 19 C 5.760443 5.107440 3.673568 3.356666 4.068276 20 C 7.132868 6.411825 4.934287 4.572750 5.060075 21 C 7.911288 7.107127 5.605383 5.460688 5.447489 22 C 7.513113 6.689620 5.247486 5.382778 4.960884 23 C 6.221526 5.448641 4.080945 4.391198 3.942119 24 H 6.201681 5.448641 4.248006 4.801061 3.995469 25 H 8.347410 7.496647 6.098768 6.330831 5.651489 26 H 8.977953 8.151443 6.640927 6.447257 6.399378 27 H 7.730229 7.050895 5.613583 5.069948 5.806223 28 H 5.344650 4.821151 3.520458 2.947273 4.218358 29 C 1.502951 2.505679 3.958698 4.375312 4.962146 30 H 2.161614 3.242085 4.615362 5.165078 5.612594 31 H 2.161490 3.218755 4.586673 4.771702 5.694458 32 H 2.159982 2.655713 4.172757 4.639099 4.870713 33 H 1.088733 2.096139 2.837283 3.139155 4.271425 34 H 2.065186 1.093970 2.207330 2.793209 2.547476 6 7 8 9 10 6 H 0.000000 7 H 1.770151 0.000000 8 H 1.765885 1.770635 0.000000 9 Si 3.841209 3.004537 3.090855 0.000000 10 C 4.585757 3.871036 3.171914 1.892424 0.000000 11 H 5.621548 4.729585 4.195572 2.508434 1.096343 12 H 4.770776 4.449190 3.419583 2.490759 1.095883 13 H 4.307797 3.534044 2.665082 2.522301 1.096037 14 C 5.358145 4.721808 4.871177 1.899029 3.094429 15 H 6.210329 5.338447 5.572298 2.489758 3.374849 16 H 5.441084 4.892366 5.302807 2.526146 4.055354 17 H 5.731692 5.363100 5.191592 2.528386 3.242550 18 C 4.357585 2.856609 3.761731 1.898570 3.107959 19 C 4.852886 3.431307 4.724545 2.880786 4.419619 20 C 5.768671 4.217280 5.692746 4.195786 5.546225 21 C 6.216321 4.500842 5.873415 4.730263 5.682682 22 C 5.847068 4.081267 5.140605 4.213670 4.745862 23 C 4.942767 3.260838 4.042574 2.905580 3.364827 24 H 5.035350 3.485300 3.796348 3.035233 2.839644 25 H 6.521479 4.770490 5.674206 5.061183 5.275764 26 H 7.102876 5.400367 6.824212 5.817328 6.726146 27 H 6.395805 4.976905 6.546894 5.034986 6.521050 28 H 4.878172 3.769690 5.015563 2.994055 4.775123 29 C 5.012925 5.966631 5.036642 4.865587 5.124616 30 H 5.791318 6.607890 5.522076 5.183832 5.108352 31 H 5.664348 6.653634 5.917689 5.522676 6.008974 32 H 4.731329 5.937700 4.866668 5.358583 5.519437 33 H 4.702325 5.025966 4.545084 3.117223 3.829004 34 H 2.389922 3.620568 2.693250 3.826140 4.273591 11 12 13 14 15 11 H 0.000000 12 H 1.771467 0.000000 13 H 1.770436 1.766190 0.000000 14 C 3.250998 3.349903 4.060850 0.000000 15 H 3.172918 3.788446 4.340375 1.096685 0.000000 16 H 4.301482 4.305876 4.941538 1.096487 1.767363 17 H 3.405161 3.138563 4.293484 1.095147 1.766866 18 C 3.364645 4.053968 3.315191 3.048380 3.132045 19 C 4.654830 5.281764 4.698405 3.464941 3.519137 20 C 5.670360 6.494293 5.680971 4.773539 4.654375 21 C 5.695112 6.727670 5.614695 5.574230 5.341266 22 C 4.708092 5.828692 4.529878 5.335391 5.101002 23 C 3.423462 4.440411 3.218613 4.202595 4.090156 24 H 2.836925 3.914741 2.470837 4.477852 4.377161 25 H 5.147669 6.362131 4.904803 6.249687 5.958914 26 H 6.693137 7.783783 6.608149 6.609985 6.322461 27 H 6.656464 7.423305 6.709337 5.379431 5.267522 28 H 5.088997 5.478008 5.208844 3.148020 3.371465 29 C 5.936867 4.344866 5.649139 4.903074 5.904949 30 H 5.797561 4.180175 5.684167 5.103773 5.997131 31 H 6.774405 5.281591 6.606647 5.281517 6.289542 32 H 6.429122 4.748173 5.851941 5.708959 6.729888 33 H 4.491640 3.348787 4.625938 2.731045 3.751445 34 H 5.337877 3.907741 4.366516 4.817459 5.833364 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358574 4.017267 0.000000 19 C 3.336652 4.538615 1.408643 0.000000 20 C 4.612172 5.862565 2.448068 1.395289 0.000000 21 C 5.637344 6.631969 2.831863 2.417379 1.396427 22 C 5.659324 6.300539 2.446901 2.782323 2.412511 23 C 4.673801 5.089354 1.406548 2.402745 2.783900 24 H 5.145478 5.198721 2.163201 3.396338 3.871264 25 H 6.660688 7.162693 3.426505 3.869645 3.399911 26 H 6.626354 7.676650 3.918949 3.403777 2.158335 27 H 5.019390 6.466363 3.428220 2.155097 1.087345 28 H 2.695714 4.185674 2.167390 1.088871 2.140593 29 C 5.066768 4.252518 6.658373 7.260228 8.629614 30 H 5.433335 4.288642 7.058358 7.781710 9.167184 31 H 5.249922 4.609666 7.256519 7.688422 9.050539 32 H 5.883280 5.161679 7.074122 7.715803 9.044141 33 H 2.893514 2.147552 4.886937 5.398325 6.791485 34 H 4.992300 4.719222 5.224145 5.872039 7.098443 21 22 23 24 25 21 C 0.000000 22 C 1.395167 0.000000 23 C 2.418490 1.396888 0.000000 24 H 3.394610 2.142849 1.087557 0.000000 25 H 2.156156 1.087342 2.155792 2.460549 0.000000 26 H 1.087086 2.157626 3.405145 4.290745 2.487262 27 H 2.157263 3.399695 3.871227 4.958608 4.301056 28 H 3.393971 3.870957 3.397970 4.310256 4.958293 29 C 9.402943 8.967475 7.655315 7.548382 9.765608 30 H 9.868216 9.330358 7.970838 7.752738 10.075742 31 H 9.943457 9.634603 8.363719 8.360119 10.494180 32 H 9.754277 9.276201 7.983335 7.826517 10.026695 33 H 7.633118 7.298355 6.019872 6.072623 8.175259 34 H 7.712880 7.248825 6.049834 5.973969 7.984886 26 27 28 29 30 26 H 0.000000 27 H 2.487821 0.000000 28 H 4.289314 2.457826 0.000000 29 C 10.468946 9.207315 6.813529 0.000000 30 H 10.949903 9.805501 7.401098 1.098749 0.000000 31 H 10.994320 9.522547 7.103759 1.098976 1.760639 32 H 10.803808 9.641648 7.330807 1.095610 1.774640 33 H 8.701934 7.355883 4.915014 2.205048 2.572249 34 H 8.724156 7.740491 5.648558 2.680483 3.466695 31 32 33 34 31 H 0.000000 32 H 1.774112 0.000000 33 H 2.578110 3.106140 0.000000 34 H 3.436645 2.362835 3.044962 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2663335 0.3029227 0.2989443 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6813564487 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000286 -0.000739 Rot= 1.000000 0.000060 0.000015 0.000022 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937203549 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005065703 0.006680226 -0.005730004 2 6 0.004424863 -0.006526940 0.006347114 3 6 0.001521067 -0.001699836 -0.000346797 4 1 -0.000461092 0.001315818 0.000093513 5 6 0.000111665 0.000052272 0.000058110 6 1 -0.000013252 0.000010394 -0.000000771 7 1 0.000016912 -0.000031656 0.000014080 8 1 -0.000001070 -0.000004470 0.000011221 9 14 0.000062705 -0.000052446 0.000025805 10 6 -0.000011800 -0.000019243 -0.000028090 11 1 0.000043835 -0.000049667 0.000060749 12 1 -0.000043473 0.000083566 0.000016124 13 1 -0.000028267 -0.000049331 -0.000081753 14 6 -0.000024935 0.000006929 -0.000003648 15 1 0.000029923 0.000009452 -0.000001962 16 1 -0.000024750 -0.000015595 -0.000022707 17 1 -0.000014979 0.000029948 0.000034559 18 6 -0.000027707 0.000026462 0.000035764 19 6 0.000012295 -0.000051005 -0.000012372 20 6 -0.000005027 0.000003446 0.000004570 21 6 -0.000005168 -0.000000145 0.000001039 22 6 0.000000126 0.000001480 -0.000001815 23 6 -0.000018977 0.000067538 0.000017670 24 1 0.000001359 -0.000009392 -0.000002234 25 1 -0.000000294 -0.000003192 0.000000232 26 1 -0.000001947 0.000001442 0.000002067 27 1 -0.000002284 0.000004061 0.000002930 28 1 -0.000001731 0.000001405 0.000002712 29 6 -0.000486120 0.000327920 -0.000412383 30 1 -0.000018575 -0.000037169 -0.000056419 31 1 -0.000065984 -0.000007071 -0.000000790 32 1 0.000045207 0.000003623 0.000012695 33 1 -0.000237929 0.000342433 -0.000205041 34 1 0.000291107 -0.000411255 0.000165831 ------------------------------------------------------------------- Cartesian Forces: Max 0.006680226 RMS 0.001448317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011227152 RMS 0.000863430 Search for a local minimum. Step number 181 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845454 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84017 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05741 0.00028 0.00000 0.00124 0.00124 2.05865 R4 2.86925 0.00064 0.00000 0.00287 0.00287 2.87212 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92535 0.00005 0.00000 0.00022 0.00022 2.92557 R8 3.63927 0.00002 0.00000 0.00011 0.00011 3.63937 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06780 0.00002 0.00000 0.00008 0.00008 2.06787 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57616 0.00002 0.00000 0.00009 0.00009 3.57625 R13 3.58864 0.00003 0.00000 0.00015 0.00015 3.58879 R14 3.58778 0.00000 0.00000 -0.00001 -0.00001 3.58777 R15 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 R16 2.07092 0.00001 0.00000 0.00006 0.00006 2.07098 R17 2.07121 -0.00001 0.00000 -0.00002 -0.00002 2.07119 R18 2.07243 0.00000 0.00000 0.00002 0.00002 2.07245 R19 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R20 2.06953 0.00000 0.00000 -0.00001 -0.00001 2.06952 R21 2.66195 -0.00001 0.00000 -0.00002 -0.00002 2.66193 R22 2.65799 -0.00001 0.00000 -0.00003 -0.00003 2.65797 R23 2.63671 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05767 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63886 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63974 0.00000 0.00000 -0.00001 -0.00001 2.63972 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07676 -0.00002 0.00000 -0.00008 -0.00008 2.07669 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17067 0.00048 0.00000 0.00213 0.00213 2.17280 A2 2.09318 0.00014 0.00000 0.00064 0.00064 2.09382 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25157 0.00027 0.00000 0.00121 0.00121 2.25278 A5 2.03568 0.00029 0.00000 0.00131 0.00131 2.03699 A6 1.99594 -0.00057 0.00000 -0.00252 -0.00252 1.99342 A7 1.88718 -0.00003 0.00000 -0.00017 -0.00017 1.88701 A8 1.90978 0.00019 0.00000 0.00027 0.00027 1.91005 A9 2.03599 -0.00005 0.00000 0.00031 0.00031 2.03630 A10 1.85279 0.00038 0.00000 0.00002 0.00002 1.85281 A11 1.85157 -0.00033 0.00000 0.00006 0.00006 1.85163 A12 1.91693 -0.00013 0.00000 -0.00051 -0.00051 1.91642 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93286 A14 1.95251 0.00005 0.00000 0.00024 0.00024 1.95275 A15 1.94423 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87971 -0.00001 0.00000 -0.00006 -0.00006 1.87965 A17 1.86950 0.00000 0.00000 0.00000 0.00000 1.86950 A18 1.88148 -0.00002 0.00000 -0.00010 -0.00010 1.88137 A19 1.91986 -0.00001 0.00000 -0.00002 -0.00002 1.91984 A20 1.97480 0.00003 0.00000 0.00012 0.00012 1.97493 A21 1.87256 -0.00001 0.00000 -0.00002 -0.00002 1.87254 A22 1.90946 -0.00001 0.00000 -0.00005 -0.00005 1.90941 A23 1.92222 0.00001 0.00000 0.00003 0.00003 1.92225 A24 1.86366 -0.00001 0.00000 -0.00006 -0.00006 1.86360 A25 1.94299 0.00001 0.00000 0.00003 0.00003 1.94302 A26 1.92064 0.00003 0.00000 0.00012 0.00012 1.92076 A27 1.96139 -0.00001 0.00000 -0.00005 -0.00005 1.96134 A28 1.88173 -0.00002 0.00000 -0.00007 -0.00007 1.88165 A29 1.87994 0.00000 0.00000 0.00001 0.00001 1.87995 A30 1.87396 -0.00001 0.00000 -0.00003 -0.00003 1.87393 A31 1.91100 0.00001 0.00000 0.00002 0.00002 1.91102 A32 1.95808 -0.00001 0.00000 -0.00004 -0.00004 1.95803 A33 1.96228 0.00003 0.00000 0.00012 0.00012 1.96240 A34 1.87421 0.00000 0.00000 -0.00001 -0.00001 1.87421 A35 1.87511 -0.00002 0.00000 -0.00007 -0.00007 1.87504 A36 1.87924 -0.00001 0.00000 -0.00004 -0.00004 1.87921 A37 2.10211 0.00000 0.00000 0.00001 0.00001 2.10213 A38 2.13577 0.00000 0.00000 -0.00001 -0.00001 2.13576 A39 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A40 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A41 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A42 2.06813 0.00000 0.00000 0.00000 0.00000 2.06814 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08714 0.00000 0.00000 0.00000 0.00000 2.08713 A47 2.09767 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12190 0.00000 0.00000 0.00001 0.00001 2.12191 A53 2.09009 0.00000 0.00000 0.00000 0.00000 2.09008 A54 2.07119 0.00000 0.00000 0.00000 0.00000 2.07118 A55 1.94474 0.00010 0.00000 0.00043 0.00043 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88397 -0.00001 0.00000 -0.00005 -0.00005 1.88392 A60 1.88287 -0.00001 0.00000 -0.00003 -0.00003 1.88284 D1 3.11860 -0.00029 0.00000 -0.00005 -0.00005 3.11855 D2 -0.02136 0.00028 0.00000 0.00004 0.00004 -0.02133 D3 0.00798 -0.00029 0.00000 -0.00006 -0.00006 0.00792 D4 -3.13198 0.00028 0.00000 0.00003 0.00003 -3.13195 D5 2.14418 -0.00004 0.00000 -0.00017 -0.00017 2.14401 D6 -2.06642 -0.00001 0.00000 -0.00004 -0.00004 -2.06646 D7 0.03803 -0.00003 0.00000 -0.00012 -0.00012 0.03792 D8 -1.02720 -0.00003 0.00000 -0.00011 -0.00011 -1.02731 D9 1.04539 0.00000 0.00000 0.00001 0.00001 1.04540 D10 -3.13334 -0.00001 0.00000 -0.00006 -0.00006 -3.13340 D11 -1.39626 0.00107 0.00000 0.00000 0.00000 -1.39626 D12 2.87616 0.00054 0.00000 -0.00007 -0.00007 2.87609 D13 0.68727 0.00059 0.00000 0.00015 0.00015 0.68742 D14 1.74373 0.00051 0.00000 -0.00008 -0.00008 1.74365 D15 -0.26703 -0.00002 0.00000 -0.00016 -0.00016 -0.26718 D16 -2.45592 0.00003 0.00000 0.00007 0.00007 -2.45585 D17 0.96428 0.00008 0.00000 -0.00015 -0.00015 0.96414 D18 3.06145 0.00009 0.00000 -0.00011 -0.00011 3.06134 D19 -1.11451 0.00009 0.00000 -0.00009 -0.00009 -1.11459 D20 -1.06838 -0.00018 0.00000 -0.00009 -0.00009 -1.06848 D21 1.02878 -0.00018 0.00000 -0.00006 -0.00006 1.02872 D22 3.13601 -0.00017 0.00000 -0.00003 -0.00003 3.13597 D23 -3.06292 0.00007 0.00000 0.00007 0.00007 -3.06285 D24 -0.96576 0.00007 0.00000 0.00011 0.00011 -0.96565 D25 1.14147 0.00008 0.00000 0.00013 0.00013 1.14160 D26 1.03862 0.00011 0.00000 -0.00009 -0.00009 1.03853 D27 -1.10274 0.00011 0.00000 -0.00010 -0.00010 -1.10284 D28 3.12950 0.00012 0.00000 -0.00008 -0.00008 3.12942 D29 3.14120 -0.00021 0.00000 -0.00007 -0.00007 3.14113 D30 0.99983 -0.00021 0.00000 -0.00007 -0.00007 0.99976 D31 -1.05111 -0.00021 0.00000 -0.00006 -0.00006 -1.05116 D32 -1.14667 0.00000 0.00000 -0.00026 -0.00026 -1.14693 D33 2.99515 0.00000 0.00000 -0.00026 -0.00026 2.99488 D34 0.94421 0.00000 0.00000 -0.00025 -0.00025 0.94396 D35 -3.09799 -0.00007 0.00000 -0.00031 -0.00031 -3.09830 D36 -1.01275 -0.00007 0.00000 -0.00031 -0.00031 -1.01306 D37 1.07462 -0.00007 0.00000 -0.00031 -0.00031 1.07431 D38 -0.91858 -0.00005 0.00000 -0.00021 -0.00021 -0.91878 D39 1.16666 -0.00005 0.00000 -0.00021 -0.00021 1.16645 D40 -3.02916 -0.00004 0.00000 -0.00020 -0.00020 -3.02936 D41 1.12476 -0.00007 0.00000 -0.00029 -0.00029 1.12447 D42 -3.07319 -0.00006 0.00000 -0.00029 -0.00029 -3.07348 D43 -0.98582 -0.00006 0.00000 -0.00028 -0.00028 -0.98610 D44 -2.90751 0.00003 0.00000 0.00012 0.00012 -2.90739 D45 -0.82844 0.00002 0.00000 0.00010 0.00010 -0.82833 D46 1.29280 0.00003 0.00000 0.00011 0.00011 1.29292 D47 1.22854 0.00002 0.00000 0.00011 0.00011 1.22865 D48 -2.97557 0.00002 0.00000 0.00009 0.00009 -2.97549 D49 -0.85433 0.00002 0.00000 0.00010 0.00010 -0.85423 D50 -0.85137 0.00003 0.00000 0.00013 0.00013 -0.85124 D51 1.22770 0.00002 0.00000 0.00011 0.00011 1.22781 D52 -2.93424 0.00003 0.00000 0.00012 0.00012 -2.93412 D53 1.22759 -0.00004 0.00000 -0.00016 -0.00016 1.22743 D54 -1.91337 -0.00004 0.00000 -0.00018 -0.00018 -1.91354 D55 -2.96622 -0.00004 0.00000 -0.00018 -0.00018 -2.96641 D56 0.17601 -0.00005 0.00000 -0.00020 -0.00020 0.17580 D57 -0.89461 -0.00006 0.00000 -0.00026 -0.00026 -0.89486 D58 2.24762 -0.00006 0.00000 -0.00028 -0.00028 2.24735 D59 -3.13808 0.00000 0.00000 -0.00002 -0.00002 -3.13810 D60 0.00644 0.00000 0.00000 -0.00002 -0.00002 0.00642 D61 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14024 0.00000 0.00000 0.00002 0.00002 3.14025 D64 -0.00480 0.00001 0.00000 0.00003 0.00003 -0.00477 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13741 0.00000 0.00000 0.00001 0.00001 3.13742 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00191 0.00000 0.00000 0.00000 0.00000 0.00190 D76 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D81 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D82 0.00102 0.00000 0.00000 -0.00001 -0.00001 0.00101 Item Value Threshold Converged? Maximum Force 0.011227 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029050 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-3.617422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370514 0.688305 0.315090 2 6 0 0.447895 -0.184291 0.951368 3 6 0 1.527424 0.093829 1.984440 4 1 0 2.431130 0.437190 1.452483 5 6 0 1.918540 -1.227795 2.689491 6 1 0 2.221669 -1.985487 1.954978 7 1 0 2.750994 -1.087764 3.385797 8 1 0 1.075424 -1.644813 3.254372 9 14 0 1.137099 1.444657 3.300455 10 6 0 -0.406428 0.963260 4.283931 11 1 0 -0.674148 1.739130 5.010780 12 1 0 -1.257504 0.830692 3.606346 13 1 0 -0.275414 0.023436 4.832415 14 6 0 0.892909 3.171361 2.548472 15 1 0 0.914080 3.924090 3.345773 16 1 0 1.684701 3.427875 1.834654 17 1 0 -0.066697 3.269566 2.029965 18 6 0 2.639401 1.557565 4.455826 19 6 0 3.854177 2.102533 3.995859 20 6 0 4.974792 2.193754 4.822129 21 6 0 4.907443 1.741372 6.141525 22 6 0 3.715668 1.199734 6.623976 23 6 0 2.599626 1.110104 5.788694 24 1 0 1.681542 0.685614 6.188334 25 1 0 3.653701 0.847342 7.650763 26 1 0 5.777931 1.812275 6.788810 27 1 0 5.899070 2.619100 4.438580 28 1 0 3.931935 2.467384 2.972887 29 6 0 -1.392014 0.299430 -0.718552 30 1 0 -2.400302 0.627180 -0.430196 31 1 0 -1.178468 0.767237 -1.689744 32 1 0 -1.419374 -0.785760 -0.866688 33 1 0 -0.293494 1.755362 0.520572 34 1 0 0.331081 -1.242842 0.697829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596594 1.519859 0.000000 4 H 3.034128 2.137891 1.103431 0.000000 5 C 3.814313 2.504550 1.548147 2.136613 0.000000 6 H 4.069128 2.719892 2.192350 2.483091 1.097950 7 H 4.725195 3.470875 2.203879 2.483042 1.094272 8 H 4.021635 2.798347 2.199979 3.069117 1.097196 9 Si 3.428902 2.940524 1.925872 2.470730 2.850602 10 C 3.978516 3.626668 3.127835 4.042967 3.570496 11 H 4.821404 4.630050 4.088113 4.898906 4.573080 12 H 3.411655 3.314738 3.305960 4.289521 3.894259 13 H 4.566981 3.953334 3.371370 4.349771 3.312270 14 C 3.570686 3.742884 3.192482 3.323102 4.519334 15 H 4.615791 4.778001 4.110999 4.247877 5.289761 16 H 3.746763 3.918881 3.341113 3.106028 4.739272 17 H 3.113842 3.654764 3.553674 3.820337 4.960080 18 C 5.192388 4.485308 3.080059 3.212271 3.376065 19 C 5.778937 5.108938 3.673483 3.356664 4.067478 20 C 7.152068 6.413321 4.934218 4.572772 5.059231 21 C 7.931779 7.108690 5.605379 5.460781 5.446653 22 C 7.533955 6.691214 5.247545 5.382922 4.960115 23 C 6.241793 5.450241 4.081026 4.391347 3.941409 24 H 6.221409 5.450177 4.248139 4.801237 3.994897 25 H 8.368495 7.498224 6.098857 6.331002 5.650770 26 H 8.998652 8.152993 6.640921 6.447350 6.398543 27 H 7.748472 7.052301 5.613473 5.069922 5.805388 28 H 5.360977 4.822495 3.520293 2.947156 4.217633 29 C 1.504360 2.531379 3.983912 4.398727 4.990685 30 H 2.163152 3.267939 4.641332 5.188768 5.641433 31 H 2.162956 3.244369 4.612479 4.797053 5.722702 32 H 2.160920 2.674657 4.193594 4.658385 4.897293 33 H 1.089388 2.120730 2.866940 3.166956 4.300759 34 H 2.089989 1.094742 2.207555 2.793245 2.546953 6 7 8 9 10 6 H 0.000000 7 H 1.770123 0.000000 8 H 1.765888 1.770625 0.000000 9 Si 3.840897 3.004180 3.090429 0.000000 10 C 4.585415 3.870744 3.171423 1.892470 0.000000 11 H 5.621072 4.729006 4.194883 2.508494 1.096338 12 H 4.771009 4.449402 3.419732 2.490913 1.095914 13 H 4.307068 3.533640 2.664214 2.522293 1.096024 14 C 5.358257 4.721624 4.871051 1.899108 3.094479 15 H 6.210250 5.338027 5.571990 2.489855 3.374965 16 H 5.441259 4.892241 5.302734 2.526182 4.055380 17 H 5.732174 5.363206 5.191795 2.528549 3.242657 18 C 4.356829 2.855727 3.760950 1.898564 3.108025 19 C 4.852029 3.430333 4.723757 2.880781 4.419692 20 C 5.767694 4.216240 5.691883 4.195775 5.546287 21 C 6.215306 4.499813 5.872501 4.730244 5.682722 22 C 5.846128 4.080324 5.139705 4.213645 4.745883 23 C 4.941954 3.259977 4.041726 2.905554 3.364853 24 H 5.034662 3.484654 3.795577 3.035195 2.839622 25 H 6.520553 4.769639 5.673325 5.061152 5.275761 26 H 7.101826 5.399359 6.823291 5.817310 6.726184 27 H 6.394825 4.975899 6.546058 5.034979 6.521121 28 H 4.877419 3.768845 5.014884 2.994058 4.775209 29 C 5.042550 5.994539 5.064825 4.884707 5.141681 30 H 5.820454 6.636164 5.551455 5.205692 5.129471 31 H 5.694069 6.681528 5.944938 5.542818 6.026546 32 H 4.760078 5.963791 4.893375 5.373583 5.532993 33 H 4.730488 5.055866 4.572613 3.141796 3.847473 34 H 2.388779 3.620111 2.692868 3.827007 4.274452 11 12 13 14 15 11 H 0.000000 12 H 1.771440 0.000000 13 H 1.770426 1.766185 0.000000 14 C 3.251140 3.349940 4.060886 0.000000 15 H 3.173132 3.788507 4.340518 1.096694 0.000000 16 H 4.301605 4.305906 4.941541 1.096481 1.767361 17 H 3.405362 3.138647 4.293558 1.095142 1.766826 18 C 3.364602 4.054113 3.315345 3.048372 3.131995 19 C 4.654874 5.281911 4.698509 3.465029 3.519211 20 C 5.670344 6.494427 5.681113 4.773573 4.654361 21 C 5.694975 6.727781 5.614897 5.574171 5.341108 22 C 4.707848 5.828784 4.530133 5.335261 5.100747 23 C 3.423218 4.440514 3.218877 4.202463 4.089920 24 H 2.836512 3.914805 2.471168 4.477663 4.376857 25 H 5.147337 6.362196 4.905085 6.249513 5.958594 26 H 6.692987 7.783890 6.608359 6.609919 6.322287 27 H 6.656497 7.423447 6.709458 5.379512 5.267575 28 H 5.089142 5.478167 5.208887 3.148236 3.371718 29 C 5.950908 4.359480 5.668879 4.913482 5.913963 30 H 5.815519 4.200128 5.707427 5.117671 6.009383 31 H 6.789399 5.297060 6.626258 5.294609 6.300866 32 H 6.440114 4.758902 5.868834 5.715661 6.735913 33 H 4.506343 3.362488 4.646706 2.743170 3.760768 34 H 5.338932 3.909299 4.366474 4.819307 5.835125 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358579 4.017302 0.000000 19 C 3.336759 4.538717 1.408630 0.000000 20 C 4.612240 5.862607 2.448053 1.395286 0.000000 21 C 5.637330 6.631920 2.831851 2.417372 1.396420 22 C 5.659244 6.300430 2.446889 2.782306 2.412492 23 C 4.673711 5.089262 1.406535 2.402721 2.783875 24 H 5.145341 5.198574 2.163186 3.396314 3.871240 25 H 6.660573 7.162535 3.426492 3.869628 3.399893 26 H 6.626338 7.676586 3.918937 3.403771 2.158331 27 H 5.019507 6.466444 3.428206 2.155094 1.087345 28 H 2.695955 4.185887 2.167377 1.088869 2.140589 29 C 5.076633 4.258229 6.679026 7.280066 8.650076 30 H 5.446163 4.298873 7.080779 7.802892 9.188747 31 H 5.262900 4.618866 7.277965 7.709514 9.072048 32 H 5.889589 5.163914 7.091825 7.732848 9.062312 33 H 2.904715 2.150004 4.911947 5.422298 6.815454 34 H 4.994023 4.721720 5.224286 5.872031 7.098176 21 22 23 24 25 21 C 0.000000 22 C 1.395155 0.000000 23 C 2.418472 1.396882 0.000000 24 H 3.394592 2.142842 1.087558 0.000000 25 H 2.156144 1.087342 2.155788 2.460543 0.000000 26 H 1.087086 2.157616 3.405129 4.290728 2.487250 27 H 2.157256 3.399676 3.871202 4.958584 4.301038 28 H 3.393962 3.870938 3.397944 4.310229 4.958274 29 C 9.424595 8.989531 7.676889 7.569739 9.787997 30 H 9.891009 9.353836 7.994190 7.776233 10.099571 31 H 9.965742 9.656995 8.385617 8.381553 10.516718 32 H 9.773948 9.296284 8.002548 7.845633 10.047393 33 H 7.658005 7.323499 6.044800 6.096610 8.200273 34 H 7.712487 7.248505 6.049757 5.973972 7.984484 26 27 28 29 30 26 H 0.000000 27 H 2.487815 0.000000 28 H 4.289305 2.457823 0.000000 29 C 10.490820 9.226959 6.831630 0.000000 30 H 10.972784 9.826103 7.420549 1.098732 0.000000 31 H 11.016781 9.543442 7.123682 1.098936 1.760385 32 H 10.823939 9.659118 7.345869 1.095596 1.774582 33 H 8.726755 7.378663 4.937112 2.204974 2.572041 34 H 8.723645 7.740176 5.648701 2.711788 3.497123 31 32 33 34 31 H 0.000000 32 H 1.774051 0.000000 33 H 2.577803 3.106348 0.000000 34 H 3.466938 2.391805 3.067694 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2656152 0.3019633 0.2979937 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5922133629 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936977939 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011336049 -0.011101337 0.007105979 2 6 -0.011990278 0.011384736 -0.006475508 3 6 0.000466791 -0.001273469 -0.001228345 4 1 -0.000448549 0.001380390 0.000068116 5 6 -0.000115777 -0.000065782 -0.000108860 6 1 0.000006614 -0.000020653 -0.000011230 7 1 -0.000003818 0.000053402 -0.000051497 8 1 0.000021390 0.000020024 -0.000005249 9 14 -0.000154968 0.000090235 -0.000030983 10 6 -0.000022874 -0.000032434 -0.000046822 11 1 0.000063996 -0.000043477 0.000070842 12 1 0.000017451 0.000080495 -0.000002065 13 1 -0.000030993 -0.000057253 -0.000062837 14 6 -0.000002063 -0.000038753 -0.000038162 15 1 0.000034538 -0.000009203 0.000000689 16 1 -0.000018340 -0.000009790 -0.000024719 17 1 -0.000022071 -0.000025797 0.000024341 18 6 -0.000022672 0.000010793 0.000022136 19 6 0.000021953 -0.000051771 -0.000020723 20 6 0.000000694 0.000008005 -0.000000259 21 6 0.000003804 0.000002526 0.000002768 22 6 -0.000003958 -0.000000387 0.000006643 23 6 -0.000028866 0.000057427 0.000030260 24 1 0.000001367 -0.000008900 -0.000003340 25 1 -0.000000924 -0.000002945 -0.000000015 26 1 -0.000001837 0.000001519 0.000001532 27 1 -0.000002798 0.000004404 0.000002766 28 1 -0.000001773 0.000003721 0.000000099 29 6 0.000832976 -0.000564264 0.000718545 30 1 0.000027184 0.000016422 0.000118206 31 1 0.000088629 0.000058717 0.000012740 32 1 -0.000034361 0.000000023 -0.000065297 33 1 0.000457947 -0.000580201 0.000307406 34 1 -0.000474460 0.000713575 -0.000317157 ------------------------------------------------------------------- Cartesian Forces: Max 0.011990278 RMS 0.002477673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019363371 RMS 0.001477832 Search for a local minimum. Step number 182 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847112 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84016 R3 2.05865 -0.00048 0.00000 -0.00124 -0.00124 2.05741 R4 2.87212 -0.00111 0.00000 -0.00287 -0.00287 2.86925 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92557 -0.00009 0.00000 -0.00022 -0.00022 2.92535 R8 3.63937 -0.00004 0.00000 -0.00010 -0.00010 3.63927 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06787 -0.00003 0.00000 -0.00008 -0.00008 2.06780 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57625 -0.00003 0.00000 -0.00009 -0.00009 3.57616 R13 3.58879 -0.00006 0.00000 -0.00015 -0.00015 3.58865 R14 3.58777 0.00000 0.00000 0.00001 0.00001 3.58777 R15 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R16 2.07098 -0.00002 0.00000 -0.00006 -0.00006 2.07092 R17 2.07119 0.00001 0.00000 0.00003 0.00003 2.07121 R18 2.07245 -0.00001 0.00000 -0.00002 -0.00002 2.07243 R19 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R21 2.66193 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65797 0.00001 0.00000 0.00002 0.00002 2.65799 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00001 0.00001 2.05767 R25 2.63885 0.00001 0.00000 0.00001 0.00001 2.63887 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63972 0.00000 0.00000 0.00001 0.00001 2.63974 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07634 R33 2.07669 0.00003 0.00000 0.00007 0.00007 2.07676 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17280 -0.00082 0.00000 -0.00213 -0.00213 2.17068 A2 2.09382 -0.00025 0.00000 -0.00064 -0.00064 2.09318 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25278 -0.00047 0.00000 -0.00122 -0.00122 2.25156 A5 2.03699 -0.00051 0.00000 -0.00131 -0.00131 2.03568 A6 1.99342 0.00098 0.00000 0.00253 0.00253 1.99594 A7 1.88701 0.00007 0.00000 0.00016 0.00016 1.88717 A8 1.91005 0.00003 0.00000 -0.00026 -0.00026 1.90979 A9 2.03630 -0.00025 0.00000 -0.00033 -0.00033 2.03596 A10 1.85281 0.00037 0.00000 -0.00001 -0.00001 1.85280 A11 1.85163 -0.00037 0.00000 -0.00007 -0.00007 1.85156 A12 1.91642 0.00020 0.00000 0.00054 0.00054 1.91696 A13 1.93286 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95275 -0.00009 0.00000 -0.00024 -0.00024 1.95251 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87965 0.00002 0.00000 0.00006 0.00006 1.87971 A17 1.86950 0.00000 0.00000 -0.00001 -0.00001 1.86950 A18 1.88137 0.00004 0.00000 0.00010 0.00010 1.88147 A19 1.91984 0.00002 0.00000 0.00004 0.00004 1.91988 A20 1.97493 -0.00006 0.00000 -0.00016 -0.00016 1.97477 A21 1.87254 0.00001 0.00000 0.00003 0.00003 1.87257 A22 1.90941 0.00003 0.00000 0.00007 0.00007 1.90949 A23 1.92225 -0.00002 0.00000 -0.00005 -0.00005 1.92220 A24 1.86360 0.00002 0.00000 0.00006 0.00006 1.86366 A25 1.94302 -0.00001 0.00000 -0.00002 -0.00002 1.94300 A26 1.92076 -0.00004 0.00000 -0.00011 -0.00011 1.92065 A27 1.96134 0.00001 0.00000 0.00003 0.00003 1.96137 A28 1.88165 0.00003 0.00000 0.00007 0.00007 1.88173 A29 1.87995 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87393 0.00001 0.00000 0.00003 0.00003 1.87396 A31 1.91102 0.00000 0.00000 -0.00001 -0.00001 1.91102 A32 1.95803 0.00001 0.00000 0.00003 0.00003 1.95806 A33 1.96240 -0.00005 0.00000 -0.00012 -0.00012 1.96229 A34 1.87421 0.00000 0.00000 0.00000 0.00000 1.87421 A35 1.87504 0.00003 0.00000 0.00007 0.00007 1.87511 A36 1.87921 0.00001 0.00000 0.00004 0.00004 1.87924 A37 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A38 2.13576 0.00000 0.00000 0.00000 0.00000 2.13576 A39 2.04530 0.00000 0.00000 0.00001 0.00001 2.04531 A40 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A41 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A42 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08713 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09767 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 -0.00001 -0.00001 2.12190 A53 2.09008 0.00000 0.00000 0.00000 0.00000 2.09009 A54 2.07118 0.00000 0.00000 0.00001 0.00001 2.07119 A55 1.94518 -0.00017 0.00000 -0.00043 -0.00043 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88392 0.00002 0.00000 0.00005 0.00005 1.88397 A60 1.88284 0.00001 0.00000 0.00003 0.00003 1.88287 D1 3.11855 -0.00026 0.00000 0.00005 0.00005 3.11860 D2 -0.02133 0.00027 0.00000 -0.00002 -0.00001 -0.02134 D3 0.00792 -0.00026 0.00000 0.00004 0.00004 0.00796 D4 -3.13195 0.00027 0.00000 -0.00003 -0.00003 -3.13198 D5 2.14401 0.00001 0.00000 0.00003 0.00003 2.14405 D6 -2.06646 -0.00004 0.00000 -0.00009 -0.00009 -2.06655 D7 0.03792 -0.00001 0.00000 -0.00002 -0.00002 0.03790 D8 -1.02731 0.00000 0.00000 -0.00001 -0.00001 -1.02731 D9 1.04540 -0.00005 0.00000 -0.00013 -0.00013 1.04527 D10 -3.13340 -0.00002 0.00000 -0.00006 -0.00006 -3.13346 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87609 0.00058 0.00000 0.00006 0.00006 2.87615 D13 0.68742 0.00048 0.00000 -0.00019 -0.00019 0.68724 D14 1.74365 0.00056 0.00000 0.00006 0.00006 1.74371 D15 -0.26718 0.00006 0.00000 0.00012 0.00012 -0.26706 D16 -2.45585 -0.00004 0.00000 -0.00012 -0.00012 -2.45598 D17 0.96414 0.00015 0.00000 0.00010 0.00010 0.96424 D18 3.06134 0.00014 0.00000 0.00007 0.00007 3.06140 D19 -1.11459 0.00013 0.00000 0.00004 0.00004 -1.11455 D20 -1.06848 -0.00014 0.00000 0.00005 0.00005 -1.06843 D21 1.02872 -0.00016 0.00000 0.00002 0.00002 1.02874 D22 3.13597 -0.00017 0.00000 -0.00001 -0.00001 3.13596 D23 -3.06285 0.00000 0.00000 -0.00013 -0.00013 -3.06297 D24 -0.96565 -0.00001 0.00000 -0.00016 -0.00016 -0.96581 D25 1.14160 -0.00002 0.00000 -0.00018 -0.00018 1.14142 D26 1.03853 0.00011 0.00000 -0.00007 -0.00007 1.03847 D27 -1.10284 0.00011 0.00000 -0.00007 -0.00007 -1.10291 D28 3.12942 0.00010 0.00000 -0.00008 -0.00008 3.12934 D29 3.14113 -0.00024 0.00000 -0.00012 -0.00012 3.14101 D30 0.99976 -0.00024 0.00000 -0.00013 -0.00013 0.99963 D31 -1.05116 -0.00025 0.00000 -0.00014 -0.00014 -1.05130 D32 -1.14693 0.00009 0.00000 0.00009 0.00009 -1.14684 D33 2.99488 0.00009 0.00000 0.00008 0.00008 2.99497 D34 0.94396 0.00009 0.00000 0.00007 0.00007 0.94404 D35 -3.09830 -0.00004 0.00000 -0.00010 -0.00010 -3.09840 D36 -1.01306 -0.00003 0.00000 -0.00009 -0.00009 -1.01315 D37 1.07431 -0.00004 0.00000 -0.00010 -0.00010 1.07421 D38 -0.91878 -0.00009 0.00000 -0.00022 -0.00022 -0.91901 D39 1.16645 -0.00008 0.00000 -0.00021 -0.00021 1.16624 D40 -3.02936 -0.00009 0.00000 -0.00022 -0.00022 -3.02958 D41 1.12447 -0.00005 0.00000 -0.00013 -0.00013 1.12434 D42 -3.07348 -0.00005 0.00000 -0.00012 -0.00012 -3.07360 D43 -0.98610 -0.00005 0.00000 -0.00013 -0.00013 -0.98624 D44 -2.90739 0.00002 0.00000 0.00005 0.00005 -2.90734 D45 -0.82833 0.00002 0.00000 0.00006 0.00006 -0.82827 D46 1.29292 0.00002 0.00000 0.00004 0.00004 1.29296 D47 1.22865 0.00002 0.00000 0.00006 0.00006 1.22870 D48 -2.97549 0.00003 0.00000 0.00007 0.00007 -2.97541 D49 -0.85423 0.00002 0.00000 0.00005 0.00005 -0.85418 D50 -0.85124 0.00001 0.00000 0.00004 0.00004 -0.85120 D51 1.22781 0.00002 0.00000 0.00005 0.00005 1.22787 D52 -2.93412 0.00001 0.00000 0.00003 0.00003 -2.93409 D53 1.22743 -0.00007 0.00000 -0.00018 -0.00018 1.22725 D54 -1.91354 -0.00007 0.00000 -0.00019 -0.00019 -1.91373 D55 -2.96641 -0.00005 0.00000 -0.00014 -0.00014 -2.96654 D56 0.17580 -0.00006 0.00000 -0.00015 -0.00015 0.17566 D57 -0.89486 -0.00002 0.00000 -0.00004 -0.00004 -0.89490 D58 2.24735 -0.00002 0.00000 -0.00005 -0.00005 2.24730 D59 -3.13810 0.00000 0.00000 -0.00001 -0.00001 -3.13811 D60 0.00642 0.00000 0.00000 -0.00001 -0.00001 0.00642 D61 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14025 0.00000 0.00000 0.00001 0.00001 3.14027 D64 -0.00477 0.00001 0.00000 0.00002 0.00002 -0.00475 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13742 0.00000 0.00000 0.00001 0.00001 3.13743 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00323 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D76 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13895 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D81 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D82 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 Item Value Threshold Converged? Maximum Force 0.019363 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028819 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.183903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357723 0.680400 0.327697 2 6 0 0.443894 -0.177801 0.948955 3 6 0 1.523252 0.097855 1.980633 4 1 0 2.426923 0.441414 1.448667 5 6 0 1.913764 -1.225146 2.683170 6 1 0 2.215917 -1.981904 1.947250 7 1 0 2.746731 -1.086662 3.379109 8 1 0 1.070720 -1.642458 3.247883 9 14 0 1.134302 1.447329 3.298362 10 6 0 -0.409095 0.965809 4.281890 11 1 0 -0.675938 1.740978 5.009816 12 1 0 -1.260464 0.834702 3.604439 13 1 0 -0.278536 0.025202 4.829168 14 6 0 0.890973 3.174895 2.548278 15 1 0 0.912968 3.926779 3.346341 16 1 0 1.682633 3.431633 1.834384 17 1 0 -0.068807 3.274147 2.030280 18 6 0 2.637094 1.557950 4.453323 19 6 0 3.852110 2.102519 3.993479 20 6 0 4.973084 2.192087 4.819447 21 6 0 4.905873 1.738401 6.138409 22 6 0 3.713870 1.197120 6.620735 23 6 0 2.597461 1.109145 5.785757 24 1 0 1.679213 0.684904 6.185282 25 1 0 3.652016 0.843722 7.647183 26 1 0 5.776641 1.808016 6.785458 27 1 0 5.897533 2.617161 4.436007 28 1 0 3.929769 2.468363 2.970851 29 6 0 -1.378911 0.292727 -0.704653 30 1 0 -2.386844 0.620516 -0.415040 31 1 0 -1.165666 0.761542 -1.675471 32 1 0 -1.406721 -0.792308 -0.853936 33 1 0 -0.278391 1.746108 0.535823 34 1 0 0.324229 -1.234517 0.692438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570919 1.518341 0.000000 4 H 3.011303 2.136714 1.103468 0.000000 5 C 3.786690 2.502989 1.548028 2.136528 0.000000 6 H 4.041589 2.718722 2.192327 2.483059 1.097979 7 H 4.698006 3.469112 2.203569 2.482720 1.094231 8 H 3.995448 2.796998 2.199863 3.069036 1.097166 9 Si 3.411623 2.938949 1.925817 2.470648 2.850990 10 C 3.964813 3.625449 3.127793 4.042912 3.570975 11 H 4.811271 4.628858 4.088061 4.898816 4.573591 12 H 3.402322 3.313849 3.305868 4.289388 3.894540 13 H 4.549594 3.952109 3.371331 4.349773 3.312832 14 C 3.565491 3.741428 3.192205 3.322680 4.519365 15 H 4.611490 4.776512 4.110750 4.247469 5.289964 16 H 3.741983 3.917457 3.340788 3.105503 4.739140 17 H 3.116053 3.653501 3.553301 3.819858 4.959888 18 C 5.172989 4.483699 3.080052 3.212286 3.376725 19 C 5.760475 5.107340 3.673392 3.356559 4.067855 20 C 7.132919 6.411759 4.934169 4.572740 5.059704 21 C 7.911333 7.107146 5.605410 5.460865 5.447384 22 C 7.513136 6.689712 5.247642 5.383085 4.961066 23 C 6.221524 5.448737 4.081128 4.391502 3.942385 24 H 6.201648 5.448797 4.248297 4.801445 3.996009 25 H 8.347428 7.496787 6.098995 6.331216 5.651827 26 H 8.978008 8.151468 6.640957 6.447444 6.399269 27 H 7.730296 7.050782 5.613386 5.069833 5.805702 28 H 5.344686 4.820952 3.520109 2.946882 4.217706 29 C 1.502950 2.505680 3.958697 4.375302 4.962156 30 H 2.161614 3.242047 4.615330 5.165059 5.612540 31 H 2.161489 3.218798 4.586704 4.771731 5.694521 32 H 2.159982 2.655713 4.172758 4.639060 4.870739 33 H 1.088734 2.096138 2.837275 3.139145 4.271416 34 H 2.065188 1.093970 2.207333 2.793198 2.547494 6 7 8 9 10 6 H 0.000000 7 H 1.770153 0.000000 8 H 1.765884 1.770633 0.000000 9 Si 3.841228 3.004590 3.090853 0.000000 10 C 4.585874 3.871290 3.172078 1.892423 0.000000 11 H 5.621565 4.729632 4.195577 2.508441 1.096344 12 H 4.771245 4.449722 3.420216 2.490763 1.095882 13 H 4.307694 3.534283 2.664966 2.522286 1.096038 14 C 5.358105 4.721757 4.871206 1.899031 3.094455 15 H 6.210287 5.338385 5.572340 2.489771 3.374974 16 H 5.440911 4.892185 5.302717 2.526135 4.055355 17 H 5.731748 5.363138 5.191732 2.528392 3.242525 18 C 4.357563 2.856559 3.761545 1.898567 3.107939 19 C 4.852493 3.430771 4.724076 2.880788 4.419633 20 C 5.768335 4.216803 5.692275 4.195786 5.546222 21 C 6.216297 4.500735 5.873137 4.730258 5.682644 22 C 5.847352 4.081564 5.140582 4.213661 4.745792 23 C 4.943106 3.261259 4.042655 2.905570 3.364750 24 H 5.035954 3.486065 3.796734 3.035215 2.839514 25 H 6.521946 4.770994 5.674330 5.061173 5.275673 26 H 7.102851 5.400253 6.823921 5.817323 6.726106 27 H 6.395280 4.976233 6.546305 5.034989 6.521063 28 H 4.877492 3.768881 5.014953 2.994062 4.775168 29 C 5.012916 5.966636 5.036683 4.865539 5.124372 30 H 5.791236 6.607845 5.522029 5.183767 5.108020 31 H 5.664425 6.653682 5.917774 5.522605 6.008683 32 H 4.731310 5.937716 4.866764 5.358577 5.519324 33 H 4.702315 5.025955 4.545079 3.117145 3.828703 34 H 2.389901 3.620577 2.693318 3.826141 4.273565 11 12 13 14 15 11 H 0.000000 12 H 1.771466 0.000000 13 H 1.770438 1.766192 0.000000 14 C 3.251230 3.349725 4.060884 0.000000 15 H 3.173248 3.788319 4.340595 1.096685 0.000000 16 H 4.301691 4.305690 4.941527 1.096488 1.767362 17 H 3.405415 3.138298 4.293414 1.095148 1.766869 18 C 3.364427 4.053967 3.315339 3.048385 3.131992 19 C 4.654769 5.281773 4.698495 3.465102 3.519271 20 C 5.670203 6.494295 5.681110 4.773652 4.654432 21 C 5.694765 6.727658 5.614914 5.574225 5.341154 22 C 4.707575 5.828670 4.530167 5.335284 5.100759 23 C 3.422929 4.440389 3.218906 4.202463 4.089905 24 H 2.836150 3.914702 2.471241 4.477631 4.376810 25 H 5.147034 6.362100 4.905143 6.249525 5.958596 26 H 6.692771 7.783770 6.608379 6.609978 6.322341 27 H 6.656386 7.423314 6.709445 5.379612 5.267671 28 H 5.089107 5.478029 5.208859 3.148339 3.371803 29 C 5.936898 4.344656 5.648501 4.903144 5.905048 30 H 5.797559 4.179811 5.683404 5.103938 5.997342 31 H 6.774377 5.281267 6.606022 5.281485 6.289518 32 H 6.429244 4.748228 5.851393 5.709042 6.730012 33 H 4.491624 3.348363 4.625401 2.731084 3.751490 34 H 5.337945 3.908027 4.366092 4.817495 5.833420 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358650 4.017259 0.000000 19 C 3.336895 4.538772 1.408643 0.000000 20 C 4.612391 5.862676 2.448066 1.395288 0.000000 21 C 5.637459 6.631943 2.831861 2.417379 1.396427 22 C 5.659340 6.300394 2.446900 2.782324 2.412512 23 C 4.673779 5.089186 1.406547 2.402747 2.783901 24 H 5.145371 5.198441 2.163198 3.396338 3.871266 25 H 6.660660 7.162477 3.426504 3.869646 3.399912 26 H 6.626475 7.676621 3.918946 3.403777 2.158335 27 H 5.019680 6.466557 3.428220 2.155097 1.087345 28 H 2.696120 4.185996 2.167391 1.088872 2.140594 29 C 5.066802 4.252658 6.658363 7.260259 8.629664 30 H 5.433500 4.288898 7.058307 7.781768 9.167237 31 H 5.249883 4.609650 7.256539 7.688516 9.050673 32 H 5.883269 5.161858 7.074119 7.715747 9.044104 33 H 2.893591 2.147611 4.886948 5.398468 6.791637 34 H 4.992220 4.719359 5.224124 5.871850 7.098287 21 22 23 24 25 21 C 0.000000 22 C 1.395167 0.000000 23 C 2.418489 1.396889 0.000000 24 H 3.394611 2.142853 1.087557 0.000000 25 H 2.156155 1.087342 2.155793 2.460555 0.000000 26 H 1.087086 2.157626 3.405144 4.290747 2.487261 27 H 2.157263 3.399696 3.871229 4.958609 4.301056 28 H 3.393972 3.870959 3.397972 4.310255 4.958295 29 C 9.402977 8.967478 7.655292 7.548319 9.765602 30 H 9.868185 9.330237 7.970692 7.752497 10.075569 31 H 9.943568 9.634658 8.363723 8.360062 10.494221 32 H 9.754292 9.276260 7.983390 7.826604 10.026786 33 H 7.633192 7.298335 6.019805 6.072459 8.175197 34 H 7.712866 7.248948 6.049978 5.974236 7.985094 26 27 28 29 30 26 H 0.000000 27 H 2.487820 0.000000 28 H 4.289314 2.457828 0.000000 29 C 10.468991 9.207389 6.813575 0.000000 30 H 10.949877 9.805618 7.401243 1.098750 0.000000 31 H 10.994455 9.522723 7.103872 1.098976 1.760639 32 H 10.803829 9.641582 7.330696 1.095610 1.774639 33 H 8.702022 7.356100 4.915244 2.205048 2.572289 34 H 8.724145 7.740249 5.648222 2.680489 3.466637 31 32 33 34 31 H 0.000000 32 H 1.774113 0.000000 33 H 2.578070 3.106141 0.000000 34 H 3.436718 2.362839 3.044963 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2663818 0.3029224 0.2989442 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6827363932 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000285 -0.000739 Rot= 1.000000 0.000060 0.000015 0.000022 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937203960 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005067828 0.006679668 -0.005728051 2 6 0.004427992 -0.006526425 0.006344223 3 6 0.001519685 -0.001698392 -0.000346790 4 1 -0.000460702 0.001314591 0.000093809 5 6 0.000111420 0.000052190 0.000058061 6 1 -0.000013113 0.000010447 -0.000000786 7 1 0.000016882 -0.000031624 0.000014128 8 1 -0.000001066 -0.000004530 0.000011109 9 14 0.000062909 -0.000052536 0.000025765 10 6 -0.000011575 -0.000019092 -0.000027660 11 1 0.000043371 -0.000049386 0.000060182 12 1 -0.000043280 0.000082789 0.000016060 13 1 -0.000028013 -0.000048930 -0.000081146 14 6 -0.000024905 0.000006979 -0.000003504 15 1 0.000029428 0.000009392 -0.000001878 16 1 -0.000024539 -0.000015377 -0.000022337 17 1 -0.000014828 0.000029786 0.000034206 18 6 -0.000027490 0.000026498 0.000035474 19 6 0.000012124 -0.000050525 -0.000012210 20 6 -0.000005029 0.000003439 0.000004564 21 6 -0.000005172 -0.000000122 0.000001037 22 6 0.000000145 0.000001441 -0.000001828 23 6 -0.000018721 0.000066823 0.000017417 24 1 0.000001347 -0.000009340 -0.000002200 25 1 -0.000000282 -0.000003204 0.000000226 26 1 -0.000001945 0.000001455 0.000002060 27 1 -0.000002302 0.000004108 0.000002933 28 1 -0.000001762 0.000001470 0.000002735 29 6 -0.000486131 0.000327889 -0.000412365 30 1 -0.000018513 -0.000036903 -0.000056553 31 1 -0.000065823 -0.000007330 -0.000000875 32 1 0.000045009 0.000003603 0.000012896 33 1 -0.000238290 0.000342388 -0.000204669 34 1 0.000290995 -0.000411237 0.000165964 ------------------------------------------------------------------- Cartesian Forces: Max 0.006679668 RMS 0.001448190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011226904 RMS 0.000863394 Search for a local minimum. Step number 183 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845452 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84016 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05741 0.00028 0.00000 0.00124 0.00124 2.05865 R4 2.86925 0.00064 0.00000 0.00287 0.00287 2.87212 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92535 0.00005 0.00000 0.00022 0.00022 2.92557 R8 3.63927 0.00002 0.00000 0.00011 0.00011 3.63937 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06780 0.00002 0.00000 0.00008 0.00008 2.06787 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57616 0.00002 0.00000 0.00009 0.00009 3.57625 R13 3.58865 0.00003 0.00000 0.00015 0.00015 3.58880 R14 3.58777 0.00000 0.00000 -0.00001 -0.00001 3.58776 R15 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 R16 2.07092 0.00001 0.00000 0.00006 0.00006 2.07097 R17 2.07121 -0.00001 0.00000 -0.00002 -0.00002 2.07119 R18 2.07243 0.00000 0.00000 0.00002 0.00002 2.07245 R19 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R20 2.06953 0.00000 0.00000 -0.00001 -0.00001 2.06952 R21 2.66195 -0.00001 0.00000 -0.00002 -0.00002 2.66193 R22 2.65799 -0.00001 0.00000 -0.00003 -0.00003 2.65796 R23 2.63671 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05767 0.00000 0.00000 0.00000 0.00000 2.05766 R25 2.63887 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63974 0.00000 0.00000 -0.00001 -0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07634 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07676 -0.00002 0.00000 -0.00008 -0.00008 2.07669 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17068 0.00048 0.00000 0.00213 0.00213 2.17281 A2 2.09318 0.00014 0.00000 0.00064 0.00064 2.09382 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25156 0.00027 0.00000 0.00121 0.00121 2.25277 A5 2.03568 0.00029 0.00000 0.00131 0.00131 2.03699 A6 1.99594 -0.00057 0.00000 -0.00252 -0.00252 1.99342 A7 1.88717 -0.00003 0.00000 -0.00017 -0.00017 1.88700 A8 1.90979 0.00019 0.00000 0.00027 0.00027 1.91005 A9 2.03596 -0.00005 0.00000 0.00031 0.00031 2.03627 A10 1.85280 0.00038 0.00000 0.00002 0.00002 1.85282 A11 1.85156 -0.00033 0.00000 0.00006 0.00006 1.85162 A12 1.91696 -0.00013 0.00000 -0.00051 -0.00051 1.91644 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93286 A14 1.95251 0.00005 0.00000 0.00024 0.00024 1.95275 A15 1.94423 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87971 -0.00001 0.00000 -0.00006 -0.00006 1.87966 A17 1.86950 0.00000 0.00000 0.00000 0.00000 1.86950 A18 1.88147 -0.00002 0.00000 -0.00010 -0.00010 1.88137 A19 1.91988 -0.00001 0.00000 -0.00003 -0.00003 1.91985 A20 1.97477 0.00003 0.00000 0.00012 0.00012 1.97489 A21 1.87257 -0.00001 0.00000 -0.00002 -0.00002 1.87254 A22 1.90949 -0.00001 0.00000 -0.00005 -0.00005 1.90944 A23 1.92220 0.00001 0.00000 0.00003 0.00003 1.92223 A24 1.86366 -0.00001 0.00000 -0.00006 -0.00006 1.86361 A25 1.94300 0.00001 0.00000 0.00003 0.00003 1.94303 A26 1.92065 0.00003 0.00000 0.00012 0.00012 1.92077 A27 1.96137 -0.00001 0.00000 -0.00005 -0.00005 1.96132 A28 1.88173 -0.00002 0.00000 -0.00007 -0.00007 1.88165 A29 1.87994 0.00000 0.00000 0.00001 0.00001 1.87995 A30 1.87396 -0.00001 0.00000 -0.00003 -0.00003 1.87393 A31 1.91102 0.00001 0.00000 0.00002 0.00002 1.91104 A32 1.95806 -0.00001 0.00000 -0.00004 -0.00004 1.95802 A33 1.96229 0.00003 0.00000 0.00012 0.00012 1.96241 A34 1.87421 0.00000 0.00000 -0.00001 -0.00001 1.87420 A35 1.87511 -0.00002 0.00000 -0.00007 -0.00007 1.87505 A36 1.87924 -0.00001 0.00000 -0.00004 -0.00004 1.87921 A37 2.10212 0.00000 0.00000 0.00001 0.00001 2.10213 A38 2.13576 0.00000 0.00000 -0.00001 -0.00001 2.13575 A39 2.04531 0.00000 0.00000 0.00000 0.00000 2.04530 A40 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A41 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A42 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09767 0.00000 0.00000 0.00000 0.00000 2.09768 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12190 0.00000 0.00000 0.00001 0.00001 2.12191 A53 2.09009 0.00000 0.00000 0.00000 0.00000 2.09008 A54 2.07119 0.00000 0.00000 0.00000 0.00000 2.07119 A55 1.94474 0.00010 0.00000 0.00043 0.00043 1.94518 A56 1.94433 0.00008 0.00000 0.00036 0.00036 1.94468 A57 1.94582 -0.00009 0.00000 -0.00042 -0.00042 1.94540 A58 1.85832 -0.00007 0.00000 -0.00032 -0.00032 1.85801 A59 1.88397 -0.00001 0.00000 -0.00005 -0.00005 1.88392 A60 1.88287 -0.00001 0.00000 -0.00003 -0.00003 1.88284 D1 3.11860 -0.00029 0.00000 -0.00005 -0.00005 3.11855 D2 -0.02134 0.00028 0.00000 0.00004 0.00004 -0.02131 D3 0.00796 -0.00029 0.00000 -0.00006 -0.00006 0.00791 D4 -3.13198 0.00028 0.00000 0.00003 0.00003 -3.13195 D5 2.14405 -0.00004 0.00000 -0.00017 -0.00017 2.14388 D6 -2.06655 -0.00001 0.00000 -0.00004 -0.00004 -2.06660 D7 0.03790 -0.00003 0.00000 -0.00011 -0.00011 0.03779 D8 -1.02731 -0.00002 0.00000 -0.00011 -0.00011 -1.02743 D9 1.04527 0.00000 0.00000 0.00001 0.00001 1.04528 D10 -3.13346 -0.00001 0.00000 -0.00006 -0.00006 -3.13352 D11 -1.39626 0.00107 0.00000 0.00000 0.00000 -1.39626 D12 2.87615 0.00054 0.00000 -0.00007 -0.00007 2.87608 D13 0.68724 0.00059 0.00000 0.00015 0.00015 0.68739 D14 1.74371 0.00051 0.00000 -0.00008 -0.00008 1.74363 D15 -0.26706 -0.00002 0.00000 -0.00016 -0.00016 -0.26722 D16 -2.45598 0.00003 0.00000 0.00007 0.00007 -2.45591 D17 0.96424 0.00008 0.00000 -0.00015 -0.00015 0.96409 D18 3.06140 0.00009 0.00000 -0.00011 -0.00011 3.06129 D19 -1.11455 0.00009 0.00000 -0.00009 -0.00009 -1.11464 D20 -1.06843 -0.00018 0.00000 -0.00009 -0.00009 -1.06852 D21 1.02874 -0.00018 0.00000 -0.00006 -0.00006 1.02868 D22 3.13596 -0.00017 0.00000 -0.00003 -0.00003 3.13593 D23 -3.06297 0.00007 0.00000 0.00007 0.00007 -3.06290 D24 -0.96581 0.00007 0.00000 0.00011 0.00011 -0.96570 D25 1.14142 0.00008 0.00000 0.00013 0.00013 1.14155 D26 1.03847 0.00011 0.00000 -0.00009 -0.00009 1.03838 D27 -1.10291 0.00011 0.00000 -0.00010 -0.00010 -1.10301 D28 3.12934 0.00012 0.00000 -0.00008 -0.00008 3.12926 D29 3.14101 -0.00021 0.00000 -0.00007 -0.00007 3.14095 D30 0.99963 -0.00021 0.00000 -0.00007 -0.00007 0.99956 D31 -1.05130 -0.00020 0.00000 -0.00006 -0.00006 -1.05136 D32 -1.14684 0.00000 0.00000 -0.00026 -0.00026 -1.14709 D33 2.99497 0.00000 0.00000 -0.00026 -0.00026 2.99470 D34 0.94404 0.00000 0.00000 -0.00025 -0.00025 0.94379 D35 -3.09840 -0.00007 0.00000 -0.00031 -0.00031 -3.09871 D36 -1.01315 -0.00007 0.00000 -0.00031 -0.00031 -1.01346 D37 1.07421 -0.00007 0.00000 -0.00030 -0.00030 1.07391 D38 -0.91901 -0.00005 0.00000 -0.00021 -0.00021 -0.91921 D39 1.16624 -0.00005 0.00000 -0.00020 -0.00020 1.16603 D40 -3.02958 -0.00004 0.00000 -0.00020 -0.00020 -3.02978 D41 1.12434 -0.00006 0.00000 -0.00029 -0.00029 1.12405 D42 -3.07360 -0.00006 0.00000 -0.00029 -0.00029 -3.07389 D43 -0.98624 -0.00006 0.00000 -0.00028 -0.00028 -0.98652 D44 -2.90734 0.00003 0.00000 0.00012 0.00012 -2.90722 D45 -0.82827 0.00002 0.00000 0.00010 0.00010 -0.82817 D46 1.29296 0.00003 0.00000 0.00011 0.00011 1.29307 D47 1.22870 0.00002 0.00000 0.00010 0.00010 1.22881 D48 -2.97541 0.00002 0.00000 0.00008 0.00008 -2.97533 D49 -0.85418 0.00002 0.00000 0.00009 0.00009 -0.85409 D50 -0.85120 0.00003 0.00000 0.00013 0.00013 -0.85108 D51 1.22787 0.00002 0.00000 0.00011 0.00011 1.22797 D52 -2.93409 0.00003 0.00000 0.00012 0.00012 -2.93397 D53 1.22725 -0.00003 0.00000 -0.00015 -0.00015 1.22710 D54 -1.91373 -0.00004 0.00000 -0.00017 -0.00017 -1.91390 D55 -2.96654 -0.00004 0.00000 -0.00018 -0.00018 -2.96672 D56 0.17566 -0.00004 0.00000 -0.00020 -0.00020 0.17546 D57 -0.89490 -0.00006 0.00000 -0.00026 -0.00026 -0.89516 D58 2.24730 -0.00006 0.00000 -0.00028 -0.00028 2.24702 D59 -3.13811 0.00000 0.00000 -0.00002 -0.00002 -3.13813 D60 0.00642 0.00000 0.00000 -0.00002 -0.00002 0.00640 D61 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14027 0.00000 0.00000 0.00002 0.00002 3.14028 D64 -0.00475 0.00001 0.00000 0.00003 0.00003 -0.00473 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13743 0.00000 0.00000 0.00001 0.00001 3.13744 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D76 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00111 0.00000 0.00000 0.00000 0.00000 0.00110 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D81 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D82 0.00101 0.00000 0.00000 -0.00001 -0.00001 0.00100 Item Value Threshold Converged? Maximum Force 0.011227 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029051 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-3.613981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370660 0.688271 0.315196 2 6 0 0.447922 -0.184263 0.951334 3 6 0 1.527518 0.093933 1.984317 4 1 0 2.431122 0.437444 1.452281 5 6 0 1.918872 -1.227673 2.689264 6 1 0 2.221978 -1.985307 1.954683 7 1 0 2.751405 -1.087576 3.385461 8 1 0 1.075879 -1.644801 3.254247 9 14 0 1.137130 1.444676 3.300401 10 6 0 -0.406416 0.963215 4.283814 11 1 0 -0.673928 1.738853 5.010988 12 1 0 -1.257576 0.831072 3.606252 13 1 0 -0.275529 0.023153 4.831921 14 6 0 0.892969 3.171403 2.548459 15 1 0 0.914272 3.924135 3.345753 16 1 0 1.684712 3.427858 1.834563 17 1 0 -0.066679 3.269673 2.030041 18 6 0 2.639381 1.557541 4.455838 19 6 0 3.854289 2.102191 3.995840 20 6 0 4.974855 2.193401 4.822176 21 6 0 4.907323 1.741328 6.141669 22 6 0 3.715417 1.200007 6.624150 23 6 0 2.599423 1.110386 5.788801 24 1 0 1.681234 0.686138 6.188458 25 1 0 3.653310 0.847854 7.651011 26 1 0 5.777774 1.812222 6.789006 27 1 0 5.899239 2.618496 4.438603 28 1 0 3.932189 2.466800 2.972791 29 6 0 -1.392216 0.299341 -0.718369 30 1 0 -2.400536 0.626827 -0.429825 31 1 0 -1.178902 0.767348 -1.689516 32 1 0 -1.419364 -0.785832 -0.866673 33 1 0 -0.293764 1.755324 0.520755 34 1 0 0.331231 -1.242812 0.697724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596591 1.519860 0.000000 4 H 3.034116 2.137885 1.103432 0.000000 5 C 3.814315 2.504555 1.548144 2.136619 0.000000 6 H 4.069116 2.719879 2.192349 2.483117 1.097950 7 H 4.725193 3.470876 2.203876 2.483032 1.094271 8 H 4.021657 2.798376 2.199977 3.069122 1.097196 9 Si 3.428852 2.940504 1.925873 2.470725 2.850623 10 C 3.978291 3.626572 3.127849 4.042974 3.570650 11 H 4.821426 4.630088 4.088137 4.898918 4.573105 12 H 3.411460 3.314848 3.306176 4.289642 3.894755 13 H 4.566425 3.952893 3.371178 4.349663 3.312240 14 C 3.570737 3.742910 3.192449 3.322959 4.519311 15 H 4.615858 4.778040 4.110964 4.247716 5.289737 16 H 3.746780 3.918821 3.340986 3.105776 4.739125 17 H 3.113958 3.654874 3.553714 3.820255 4.960152 18 C 5.192388 4.485301 3.080066 3.212373 3.375994 19 C 5.778971 5.108838 3.673307 3.356557 4.067059 20 C 7.152120 6.413254 4.934100 4.572762 5.058863 21 C 7.931823 7.108709 5.605405 5.460956 5.446550 22 C 7.533976 6.691305 5.247699 5.383228 4.960295 23 C 6.241789 5.450336 4.081208 4.391649 3.941674 24 H 6.221373 5.450332 4.248427 4.801619 3.995434 25 H 8.368511 7.498363 6.099082 6.331384 5.651107 26 H 8.998707 8.153017 6.640951 6.447536 6.398435 27 H 7.748541 7.052189 5.613277 5.069807 5.804871 28 H 5.361015 4.822296 3.519946 2.946767 4.216985 29 C 1.504360 2.531381 3.983912 4.398717 4.990695 30 H 2.163152 3.267901 4.641300 5.188748 5.641380 31 H 2.162956 3.244412 4.612509 4.797082 5.722764 32 H 2.160919 2.674657 4.193595 4.658347 4.897319 33 H 1.089389 2.120729 2.866932 3.166947 4.300750 34 H 2.089991 1.094742 2.207558 2.793234 2.546972 6 7 8 9 10 6 H 0.000000 7 H 1.770125 0.000000 8 H 1.765887 1.770623 0.000000 9 Si 3.840916 3.004233 3.090428 0.000000 10 C 4.585531 3.870997 3.171585 1.892469 0.000000 11 H 5.621089 4.729053 4.194887 2.508501 1.096339 12 H 4.771475 4.449931 3.420360 2.490917 1.095913 13 H 4.306966 3.533878 2.664100 2.522278 1.096025 14 C 5.358218 4.721574 4.871080 1.899110 3.094504 15 H 6.210207 5.337966 5.572032 2.489868 3.375089 16 H 5.441088 4.892061 5.302645 2.526171 4.055380 17 H 5.732229 5.363244 5.191934 2.528554 3.242632 18 C 4.356808 2.855678 3.760766 1.898561 3.108006 19 C 4.851639 3.429800 4.723291 2.880784 4.419706 20 C 5.767361 4.215766 5.691416 4.195775 5.546285 21 C 6.215283 4.499706 5.872226 4.730239 5.682685 22 C 5.846410 4.080620 5.139683 4.213636 4.745814 23 C 4.942291 3.260395 4.041807 2.905544 3.364776 24 H 5.035263 3.485414 3.795961 3.035177 2.839494 25 H 6.521017 4.770140 5.673448 5.061143 5.275671 26 H 7.101802 5.399246 6.823002 5.817305 6.726144 27 H 6.394303 4.975232 6.545472 5.034982 6.521135 28 H 4.876743 3.768041 5.014278 2.994064 4.775253 29 C 5.042541 5.994544 5.064865 4.884659 5.141436 30 H 5.820374 6.636119 5.551409 5.205626 5.129139 31 H 5.694144 6.681575 5.945022 5.542747 6.026256 32 H 4.760059 5.963808 4.893470 5.373577 5.532878 33 H 4.730478 5.055855 4.572608 3.141717 3.847172 34 H 2.388758 3.620120 2.692936 3.827008 4.274426 11 12 13 14 15 11 H 0.000000 12 H 1.771438 0.000000 13 H 1.770428 1.766187 0.000000 14 C 3.251371 3.349764 4.060920 0.000000 15 H 3.173460 3.788380 4.340736 1.096694 0.000000 16 H 4.301813 4.305721 4.941530 1.096482 1.767360 17 H 3.405614 3.138383 4.293489 1.095143 1.766829 18 C 3.364385 4.054113 3.315493 3.048377 3.131941 19 C 4.654813 5.281920 4.698599 3.465190 3.519345 20 C 5.670187 6.494429 5.681250 4.773686 4.654418 21 C 5.694630 6.727770 5.615115 5.574165 5.340997 22 C 4.707334 5.828763 4.530421 5.335154 5.100507 23 C 3.422688 4.440493 3.219168 4.202332 4.089670 24 H 2.835742 3.914767 2.471571 4.477443 4.376509 25 H 5.146707 6.362166 4.905423 6.249352 5.958278 26 H 6.692623 7.783876 6.608588 6.609912 6.322169 27 H 6.656420 7.423455 6.709565 5.379693 5.267723 28 H 5.089250 5.478187 5.208903 3.148553 3.372054 29 C 5.950938 4.359268 5.668244 4.913550 5.914060 30 H 5.815516 4.199761 5.706667 5.117833 6.009591 31 H 6.789372 5.296735 6.625636 5.294578 6.300842 32 H 6.440233 4.758951 5.868287 5.715743 6.736036 33 H 4.506327 3.362062 4.646171 2.743209 3.760812 34 H 5.338999 3.909583 4.366052 4.819343 5.835181 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358654 4.017294 0.000000 19 C 3.337001 4.538873 1.408631 0.000000 20 C 4.612457 5.862717 2.448052 1.395285 0.000000 21 C 5.637444 6.631895 2.831848 2.417372 1.396421 22 C 5.659260 6.300286 2.446888 2.782307 2.412493 23 C 4.673689 5.089096 1.406534 2.402723 2.783876 24 H 5.145234 5.198296 2.163183 3.396314 3.871241 25 H 6.660545 7.162320 3.426491 3.869629 3.399894 26 H 6.626458 7.676558 3.918934 3.403771 2.158331 27 H 5.019794 6.466636 3.428205 2.155094 1.087345 28 H 2.696359 4.186207 2.167378 1.088869 2.140590 29 C 5.076668 4.258366 6.679017 7.280099 8.650127 30 H 5.446327 4.299124 7.080727 7.802951 9.188801 31 H 5.262863 4.618850 7.277985 7.709610 9.072182 32 H 5.889579 5.164090 7.091821 7.732795 9.062277 33 H 2.904793 2.150062 4.911958 5.422441 6.815605 34 H 4.993943 4.721856 5.224266 5.871844 7.098021 21 22 23 24 25 21 C 0.000000 22 C 1.395155 0.000000 23 C 2.418472 1.396883 0.000000 24 H 3.394593 2.142846 1.087558 0.000000 25 H 2.156144 1.087342 2.155789 2.460548 0.000000 26 H 1.087086 2.157615 3.405129 4.290730 2.487249 27 H 2.157256 3.399677 3.871203 4.958585 4.301038 28 H 3.393963 3.870939 3.397946 4.310228 4.958276 29 C 9.424629 8.989532 7.676864 7.569674 9.787988 30 H 9.890978 9.353714 7.994043 7.775991 10.099397 31 H 9.965853 9.657048 8.385621 8.381494 10.516757 32 H 9.773963 9.296341 8.002601 7.845717 10.047481 33 H 7.658079 7.323477 6.044732 6.096443 8.200209 34 H 7.712473 7.248627 6.049901 5.974237 7.984691 26 27 28 29 30 26 H 0.000000 27 H 2.487815 0.000000 28 H 4.289306 2.457825 0.000000 29 C 10.490865 9.227034 6.831678 0.000000 30 H 10.972759 9.826220 7.420694 1.098733 0.000000 31 H 11.016916 9.543619 7.123797 1.098936 1.760385 32 H 10.823959 9.659055 7.345761 1.095596 1.774581 33 H 8.726842 7.378881 4.937343 2.204975 2.572080 34 H 8.723633 7.739934 5.648366 2.711794 3.497065 31 32 33 34 31 H 0.000000 32 H 1.774052 0.000000 33 H 2.577763 3.106349 0.000000 34 H 3.467010 2.391809 3.067695 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2656635 0.3019629 0.2979937 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5935968672 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936978332 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011337537 -0.011100622 0.007105024 2 6 -0.011990776 0.011384010 -0.006475485 3 6 0.000465324 -0.001272106 -0.001228201 4 1 -0.000448180 0.001379190 0.000068403 5 6 -0.000116027 -0.000065882 -0.000108885 6 1 0.000006753 -0.000020600 -0.000011253 7 1 -0.000003860 0.000053432 -0.000051447 8 1 0.000021384 0.000019966 -0.000005354 9 14 -0.000154784 0.000090108 -0.000030993 10 6 -0.000022684 -0.000032246 -0.000046413 11 1 0.000063536 -0.000043199 0.000070297 12 1 0.000017667 0.000079715 -0.000002082 13 1 -0.000030742 -0.000056859 -0.000062247 14 6 -0.000002062 -0.000038709 -0.000038038 15 1 0.000034043 -0.000009264 0.000000771 16 1 -0.000018127 -0.000009587 -0.000024352 17 1 -0.000021896 -0.000025913 0.000024027 18 6 -0.000022453 0.000010818 0.000021855 19 6 0.000021782 -0.000051295 -0.000020556 20 6 0.000000704 0.000007999 -0.000000272 21 6 0.000003806 0.000002548 0.000002769 22 6 -0.000003954 -0.000000424 0.000006627 23 6 -0.000028619 0.000056724 0.000030007 24 1 0.000001355 -0.000008849 -0.000003317 25 1 -0.000000913 -0.000002956 -0.000000020 26 1 -0.000001835 0.000001532 0.000001526 27 1 -0.000002815 0.000004451 0.000002769 28 1 -0.000001802 0.000003792 0.000000112 29 6 0.000833203 -0.000564201 0.000718346 30 1 0.000027213 0.000016656 0.000118050 31 1 0.000088797 0.000058502 0.000012684 32 1 -0.000034575 -0.000000002 -0.000065072 33 1 0.000457750 -0.000580240 0.000307605 34 1 -0.000474748 0.000713512 -0.000316882 ------------------------------------------------------------------- Cartesian Forces: Max 0.011990776 RMS 0.002477653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019363591 RMS 0.001477839 Search for a local minimum. Step number 184 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847109 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84016 R3 2.05865 -0.00048 0.00000 -0.00124 -0.00124 2.05741 R4 2.87212 -0.00111 0.00000 -0.00287 -0.00287 2.86925 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92557 -0.00009 0.00000 -0.00022 -0.00022 2.92534 R8 3.63937 -0.00004 0.00000 -0.00010 -0.00010 3.63927 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06787 -0.00003 0.00000 -0.00008 -0.00008 2.06780 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57625 -0.00003 0.00000 -0.00009 -0.00009 3.57616 R13 3.58880 -0.00006 0.00000 -0.00015 -0.00015 3.58865 R14 3.58776 0.00000 0.00000 0.00001 0.00001 3.58777 R15 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R16 2.07097 -0.00002 0.00000 -0.00006 -0.00006 2.07092 R17 2.07119 0.00001 0.00000 0.00003 0.00003 2.07121 R18 2.07245 -0.00001 0.00000 -0.00002 -0.00002 2.07243 R19 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R21 2.66193 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65796 0.00001 0.00000 0.00002 0.00002 2.65799 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63671 R24 2.05766 0.00000 0.00000 0.00001 0.00001 2.05767 R25 2.63885 0.00001 0.00000 0.00001 0.00001 2.63887 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 0.00001 0.00001 2.63974 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07634 R33 2.07669 0.00003 0.00000 0.00007 0.00007 2.07676 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17281 -0.00082 0.00000 -0.00213 -0.00213 2.17068 A2 2.09382 -0.00025 0.00000 -0.00064 -0.00064 2.09318 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25277 -0.00047 0.00000 -0.00122 -0.00122 2.25156 A5 2.03699 -0.00051 0.00000 -0.00131 -0.00131 2.03568 A6 1.99342 0.00098 0.00000 0.00253 0.00253 1.99595 A7 1.88700 0.00007 0.00000 0.00016 0.00016 1.88716 A8 1.91005 0.00003 0.00000 -0.00026 -0.00026 1.90979 A9 2.03627 -0.00025 0.00000 -0.00033 -0.00033 2.03594 A10 1.85282 0.00037 0.00000 -0.00001 -0.00001 1.85281 A11 1.85162 -0.00037 0.00000 -0.00007 -0.00007 1.85156 A12 1.91644 0.00020 0.00000 0.00054 0.00054 1.91698 A13 1.93286 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95275 -0.00009 0.00000 -0.00024 -0.00024 1.95251 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87966 0.00002 0.00000 0.00006 0.00006 1.87972 A17 1.86950 0.00000 0.00000 -0.00001 -0.00001 1.86950 A18 1.88137 0.00004 0.00000 0.00010 0.00010 1.88147 A19 1.91985 0.00002 0.00000 0.00004 0.00004 1.91989 A20 1.97489 -0.00006 0.00000 -0.00016 -0.00016 1.97473 A21 1.87254 0.00001 0.00000 0.00003 0.00003 1.87258 A22 1.90944 0.00003 0.00000 0.00007 0.00007 1.90951 A23 1.92223 -0.00002 0.00000 -0.00005 -0.00005 1.92219 A24 1.86361 0.00002 0.00000 0.00006 0.00006 1.86367 A25 1.94303 -0.00001 0.00000 -0.00002 -0.00002 1.94301 A26 1.92077 -0.00004 0.00000 -0.00011 -0.00011 1.92066 A27 1.96132 0.00001 0.00000 0.00003 0.00003 1.96135 A28 1.88165 0.00003 0.00000 0.00007 0.00007 1.88172 A29 1.87995 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87393 0.00001 0.00000 0.00003 0.00003 1.87396 A31 1.91104 0.00000 0.00000 -0.00001 -0.00001 1.91103 A32 1.95802 0.00001 0.00000 0.00003 0.00003 1.95804 A33 1.96241 -0.00005 0.00000 -0.00012 -0.00012 1.96229 A34 1.87420 0.00000 0.00000 0.00000 0.00000 1.87421 A35 1.87505 0.00003 0.00000 0.00007 0.00007 1.87512 A36 1.87921 0.00001 0.00000 0.00004 0.00004 1.87924 A37 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10213 A38 2.13575 0.00000 0.00000 0.00000 0.00000 2.13575 A39 2.04530 0.00000 0.00000 0.00001 0.00001 2.04531 A40 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A41 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A42 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09768 0.00000 0.00000 0.00000 0.00000 2.09767 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 -0.00001 -0.00001 2.12190 A53 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A54 2.07119 0.00000 0.00000 0.00001 0.00001 2.07120 A55 1.94518 -0.00017 0.00000 -0.00043 -0.00043 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94582 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85832 A59 1.88392 0.00002 0.00000 0.00005 0.00005 1.88397 A60 1.88284 0.00001 0.00000 0.00003 0.00003 1.88287 D1 3.11855 -0.00026 0.00000 0.00005 0.00005 3.11860 D2 -0.02131 0.00027 0.00000 -0.00002 -0.00002 -0.02132 D3 0.00791 -0.00026 0.00000 0.00004 0.00004 0.00794 D4 -3.13195 0.00027 0.00000 -0.00003 -0.00003 -3.13198 D5 2.14388 0.00001 0.00000 0.00003 0.00003 2.14391 D6 -2.06660 -0.00004 0.00000 -0.00009 -0.00009 -2.06669 D7 0.03779 -0.00001 0.00000 -0.00002 -0.00002 0.03777 D8 -1.02743 0.00000 0.00000 -0.00001 -0.00001 -1.02743 D9 1.04528 -0.00005 0.00000 -0.00013 -0.00013 1.04515 D10 -3.13352 -0.00002 0.00000 -0.00006 -0.00006 -3.13357 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87608 0.00058 0.00000 0.00006 0.00006 2.87614 D13 0.68739 0.00048 0.00000 -0.00018 -0.00018 0.68721 D14 1.74363 0.00056 0.00000 0.00006 0.00006 1.74369 D15 -0.26722 0.00006 0.00000 0.00012 0.00012 -0.26709 D16 -2.45591 -0.00004 0.00000 -0.00012 -0.00012 -2.45603 D17 0.96409 0.00015 0.00000 0.00010 0.00010 0.96419 D18 3.06129 0.00014 0.00000 0.00007 0.00007 3.06136 D19 -1.11464 0.00013 0.00000 0.00004 0.00004 -1.11460 D20 -1.06852 -0.00014 0.00000 0.00005 0.00005 -1.06848 D21 1.02868 -0.00016 0.00000 0.00002 0.00002 1.02869 D22 3.13593 -0.00017 0.00000 -0.00001 -0.00001 3.13592 D23 -3.06290 0.00000 0.00000 -0.00013 -0.00013 -3.06303 D24 -0.96570 -0.00001 0.00000 -0.00016 -0.00016 -0.96586 D25 1.14155 -0.00002 0.00000 -0.00018 -0.00018 1.14137 D26 1.03838 0.00011 0.00000 -0.00006 -0.00006 1.03831 D27 -1.10301 0.00011 0.00000 -0.00007 -0.00007 -1.10308 D28 3.12926 0.00010 0.00000 -0.00008 -0.00008 3.12918 D29 3.14095 -0.00024 0.00000 -0.00012 -0.00012 3.14083 D30 0.99956 -0.00024 0.00000 -0.00013 -0.00013 0.99943 D31 -1.05136 -0.00024 0.00000 -0.00013 -0.00013 -1.05149 D32 -1.14709 0.00009 0.00000 0.00009 0.00009 -1.14700 D33 2.99470 0.00009 0.00000 0.00008 0.00008 2.99479 D34 0.94379 0.00009 0.00000 0.00007 0.00007 0.94386 D35 -3.09871 -0.00004 0.00000 -0.00010 -0.00010 -3.09880 D36 -1.01346 -0.00003 0.00000 -0.00009 -0.00009 -1.01355 D37 1.07391 -0.00004 0.00000 -0.00010 -0.00010 1.07381 D38 -0.91921 -0.00009 0.00000 -0.00022 -0.00022 -0.91943 D39 1.16603 -0.00008 0.00000 -0.00021 -0.00021 1.16582 D40 -3.02978 -0.00009 0.00000 -0.00022 -0.00022 -3.03000 D41 1.12405 -0.00005 0.00000 -0.00013 -0.00013 1.12392 D42 -3.07389 -0.00005 0.00000 -0.00012 -0.00012 -3.07401 D43 -0.98652 -0.00005 0.00000 -0.00013 -0.00013 -0.98665 D44 -2.90722 0.00002 0.00000 0.00005 0.00005 -2.90717 D45 -0.82817 0.00002 0.00000 0.00006 0.00006 -0.82810 D46 1.29307 0.00002 0.00000 0.00004 0.00004 1.29311 D47 1.22881 0.00002 0.00000 0.00006 0.00006 1.22886 D48 -2.97533 0.00003 0.00000 0.00007 0.00007 -2.97526 D49 -0.85409 0.00002 0.00000 0.00005 0.00005 -0.85404 D50 -0.85108 0.00001 0.00000 0.00004 0.00004 -0.85104 D51 1.22797 0.00002 0.00000 0.00005 0.00005 1.22803 D52 -2.93397 0.00001 0.00000 0.00003 0.00003 -2.93394 D53 1.22710 -0.00007 0.00000 -0.00018 -0.00018 1.22692 D54 -1.91390 -0.00007 0.00000 -0.00018 -0.00018 -1.91409 D55 -2.96672 -0.00005 0.00000 -0.00014 -0.00014 -2.96686 D56 0.17546 -0.00006 0.00000 -0.00015 -0.00015 0.17531 D57 -0.89516 -0.00002 0.00000 -0.00004 -0.00004 -0.89520 D58 2.24702 -0.00002 0.00000 -0.00005 -0.00005 2.24697 D59 -3.13813 0.00000 0.00000 -0.00001 -0.00001 -3.13814 D60 0.00640 0.00000 0.00000 -0.00001 -0.00001 0.00639 D61 0.00291 0.00000 0.00000 0.00000 0.00000 0.00290 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14028 0.00000 0.00000 0.00001 0.00001 3.14030 D64 -0.00473 0.00001 0.00000 0.00001 0.00001 -0.00471 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D66 3.13744 0.00000 0.00000 0.00001 0.00001 3.13744 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D76 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D82 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 Item Value Threshold Converged? Maximum Force 0.019364 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028812 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.179888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357867 0.680368 0.327800 2 6 0 0.443919 -0.177774 0.948923 3 6 0 1.523345 0.097959 1.980510 4 1 0 2.426914 0.441667 1.448467 5 6 0 1.914093 -1.225024 2.682946 6 1 0 2.216224 -1.981725 1.946957 7 1 0 2.747139 -1.086475 3.378775 8 1 0 1.071172 -1.642446 3.247760 9 14 0 1.134332 1.447348 3.298309 10 6 0 -0.409084 0.965764 4.281774 11 1 0 -0.675720 1.740702 5.010024 12 1 0 -1.260536 0.835082 3.604347 13 1 0 -0.278652 0.024920 4.828677 14 6 0 0.891032 3.174938 2.548265 15 1 0 0.913160 3.926824 3.346321 16 1 0 1.682643 3.431615 1.834293 17 1 0 -0.068790 3.274254 2.030357 18 6 0 2.637074 1.557926 4.453335 19 6 0 3.852221 2.102178 3.993459 20 6 0 4.973147 2.191735 4.819493 21 6 0 4.905754 1.738356 6.138553 22 6 0 3.713620 1.197393 6.620909 23 6 0 2.597259 1.109426 5.785864 24 1 0 1.678907 0.685426 6.185406 25 1 0 3.651627 0.844231 7.647430 26 1 0 5.776485 1.807962 6.785652 27 1 0 5.897701 2.616558 4.436029 28 1 0 3.930021 2.467780 2.970755 29 6 0 -1.379110 0.292639 -0.704474 30 1 0 -2.387075 0.620165 -0.414673 31 1 0 -1.166096 0.761652 -1.675245 32 1 0 -1.406708 -0.792379 -0.853923 33 1 0 -0.278656 1.746070 0.536002 34 1 0 0.324377 -1.234487 0.692335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328556 0.000000 3 C 2.570916 1.518342 0.000000 4 H 3.011292 2.136708 1.103468 0.000000 5 C 3.786691 2.502994 1.548026 2.136534 0.000000 6 H 4.041577 2.718708 2.192325 2.483084 1.097979 7 H 4.698004 3.469113 2.203566 2.482710 1.094230 8 H 3.995470 2.797027 2.199861 3.069041 1.097166 9 Si 3.411574 2.938929 1.925818 2.470643 2.851012 10 C 3.964591 3.625354 3.127808 4.042919 3.571128 11 H 4.811295 4.628896 4.088085 4.898828 4.573615 12 H 3.402133 3.313959 3.306084 4.289509 3.895034 13 H 4.549042 3.951669 3.371140 4.349665 3.312802 14 C 3.565542 3.741455 3.192172 3.322538 4.519342 15 H 4.611557 4.776550 4.110714 4.247308 5.289941 16 H 3.742000 3.917398 3.340661 3.105253 4.738994 17 H 3.116170 3.653611 3.553341 3.819776 4.959960 18 C 5.172989 4.483692 3.080058 3.212387 3.376654 19 C 5.760507 5.107240 3.673217 3.356454 4.067438 20 C 7.132969 6.411692 4.934051 4.572730 5.059337 21 C 7.911377 7.107164 5.605436 5.461039 5.447281 22 C 7.513158 6.689802 5.247796 5.383390 4.961245 23 C 6.221521 5.448831 4.081308 4.391803 3.942649 24 H 6.201615 5.448951 4.248584 4.801825 3.996544 25 H 8.347447 7.496925 6.099220 6.331597 5.652163 26 H 8.978062 8.151492 6.640986 6.447629 6.399162 27 H 7.730362 7.050669 5.613190 5.069718 5.805186 28 H 5.344720 4.820754 3.519763 2.946494 4.217061 29 C 1.502950 2.505682 3.958697 4.375292 4.962166 30 H 2.161614 3.242010 4.615299 5.165041 5.612487 31 H 2.161488 3.218839 4.586734 4.771760 5.694583 32 H 2.159982 2.655713 4.172760 4.639023 4.870764 33 H 1.088735 2.096138 2.837267 3.139136 4.271407 34 H 2.065190 1.093970 2.207336 2.793186 2.547512 6 7 8 9 10 6 H 0.000000 7 H 1.770154 0.000000 8 H 1.765883 1.770631 0.000000 9 Si 3.841247 3.004643 3.090852 0.000000 10 C 4.585990 3.871542 3.172239 1.892421 0.000000 11 H 5.621581 4.729679 4.195580 2.508448 1.096344 12 H 4.771709 4.450250 3.420842 2.490767 1.095881 13 H 4.307591 3.534520 2.664852 2.522271 1.096039 14 C 5.358066 4.721707 4.871234 1.899034 3.094479 15 H 6.210245 5.338324 5.572382 2.489784 3.375096 16 H 5.440740 4.892005 5.302629 2.526124 4.055355 17 H 5.731802 5.363175 5.191871 2.528397 3.242500 18 C 4.357542 2.856510 3.761361 1.898564 3.107920 19 C 4.852104 3.430240 4.723611 2.880791 4.419647 20 C 5.768003 4.216330 5.691810 4.195785 5.546220 21 C 6.216272 4.500629 5.872863 4.730253 5.682607 22 C 5.847632 4.081858 5.140559 4.213653 4.745723 23 C 4.943441 3.261675 4.042736 2.905560 3.364673 24 H 5.036552 3.486823 3.797117 3.035196 2.839385 25 H 6.522408 4.771492 5.674452 5.061163 5.275583 26 H 7.102827 5.400140 6.823633 5.817318 6.726066 27 H 6.394760 4.975568 6.545722 5.034992 6.521077 28 H 4.876818 3.768079 5.014350 2.994069 4.775212 29 C 5.012907 5.966641 5.036723 4.865492 5.124131 30 H 5.791156 6.607800 5.521983 5.183703 5.107691 31 H 5.664499 6.653729 5.917857 5.522535 6.008395 32 H 4.731290 5.937733 4.866858 5.358572 5.519213 33 H 4.702305 5.025943 4.545075 3.117068 3.828406 34 H 2.389880 3.620586 2.693386 3.826142 4.273540 11 12 13 14 15 11 H 0.000000 12 H 1.771464 0.000000 13 H 1.770439 1.766194 0.000000 14 C 3.251461 3.349549 4.060917 0.000000 15 H 3.173574 3.788192 4.340812 1.096684 0.000000 16 H 4.301898 4.305506 4.941516 1.096488 1.767361 17 H 3.405666 3.138036 4.293345 1.095149 1.766871 18 C 3.364210 4.053967 3.315486 3.048390 3.131939 19 C 4.654708 5.281782 4.698585 3.465262 3.519404 20 C 5.670047 6.494297 5.681247 4.773765 4.654489 21 C 5.694421 6.727647 5.615131 5.574219 5.341045 22 C 4.707063 5.828648 4.530455 5.335177 5.100519 23 C 3.422401 4.440367 3.219196 4.202333 4.089657 24 H 2.835383 3.914663 2.471643 4.477411 4.376464 25 H 5.146406 6.362071 4.905480 6.249365 5.958281 26 H 6.692408 7.783756 6.608606 6.609971 6.322223 27 H 6.656309 7.423322 6.709553 5.379793 5.267818 28 H 5.089215 5.478049 5.208874 3.148654 3.372137 29 C 5.936929 4.344450 5.647870 4.903213 5.905145 30 H 5.797558 4.179450 5.682648 5.104101 5.997551 31 H 6.774351 5.280948 6.605402 5.281455 6.289495 32 H 6.429364 4.748281 5.850849 5.709124 6.730135 33 H 4.491609 3.347944 4.624869 2.731124 3.751534 34 H 5.338012 3.908309 4.365671 4.817531 5.833476 16 17 18 19 20 16 H 0.000000 17 H 1.769384 0.000000 18 C 3.358725 4.017251 0.000000 19 C 3.337135 4.538927 1.408644 0.000000 20 C 4.612607 5.862786 2.448065 1.395288 0.000000 21 C 5.637572 6.631918 2.831858 2.417379 1.396428 22 C 5.659356 6.300250 2.446898 2.782325 2.412513 23 C 4.673757 5.089021 1.406546 2.402748 2.783902 24 H 5.145265 5.198164 2.163195 3.396338 3.871267 25 H 6.660632 7.162264 3.426503 3.869647 3.399913 26 H 6.626594 7.676593 3.918944 3.403776 2.158335 27 H 5.019966 6.466748 3.428219 2.155097 1.087345 28 H 2.696522 4.186315 2.167392 1.088872 2.140595 29 C 5.066837 4.252795 6.658354 7.260291 8.629713 30 H 5.433664 4.289150 7.058256 7.781825 9.167290 31 H 5.249845 4.609635 7.256559 7.688610 9.050805 32 H 5.883258 5.162035 7.074115 7.715692 9.044067 33 H 2.893668 2.147670 4.886960 5.398608 6.791786 34 H 4.992140 4.719495 5.224104 5.871664 7.098134 21 22 23 24 25 21 C 0.000000 22 C 1.395167 0.000000 23 C 2.418489 1.396889 0.000000 24 H 3.394613 2.142856 1.087557 0.000000 25 H 2.156155 1.087342 2.155794 2.460560 0.000000 26 H 1.087086 2.157626 3.405144 4.290750 2.487260 27 H 2.157263 3.399697 3.871230 4.958610 4.301057 28 H 3.393973 3.870961 3.397973 4.310254 4.958297 29 C 9.403011 8.967480 7.655269 7.548257 9.765595 30 H 9.868154 9.330117 7.970547 7.752259 10.075397 31 H 9.943679 9.634712 8.363728 8.360006 10.494262 32 H 9.754307 9.276317 7.983445 7.826691 10.026876 33 H 7.633265 7.298315 6.019739 6.072297 8.175136 34 H 7.712853 7.249068 6.050121 5.974500 7.985299 26 27 28 29 30 26 H 0.000000 27 H 2.487820 0.000000 28 H 4.289315 2.457830 0.000000 29 C 10.469036 9.207461 6.813620 0.000000 30 H 10.949852 9.805733 7.401385 1.098750 0.000000 31 H 10.994588 9.522897 7.103985 1.098975 1.760639 32 H 10.803849 9.641516 7.330585 1.095610 1.774639 33 H 8.702108 7.356313 4.915471 2.205049 2.572328 34 H 8.724133 7.740009 5.647889 2.680495 3.466579 31 32 33 34 31 H 0.000000 32 H 1.774113 0.000000 33 H 2.578031 3.106142 0.000000 34 H 3.436789 2.362843 3.044964 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2664294 0.3029221 0.2989440 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.6841048106 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000801 -0.000285 -0.000740 Rot= 1.000000 0.000060 0.000014 0.000022 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937204362 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005069916 0.006679119 -0.005726134 2 6 0.004431060 -0.006525916 0.006341393 3 6 0.001518329 -0.001696979 -0.000346791 4 1 -0.000460319 0.001313389 0.000094102 5 6 0.000111177 0.000052109 0.000058014 6 1 -0.000012975 0.000010500 -0.000000801 7 1 0.000016852 -0.000031593 0.000014176 8 1 -0.000001061 -0.000004590 0.000010999 9 14 0.000063109 -0.000052620 0.000025726 10 6 -0.000011354 -0.000018942 -0.000027234 11 1 0.000042910 -0.000049106 0.000059619 12 1 -0.000043088 0.000082016 0.000015996 13 1 -0.000027759 -0.000048532 -0.000080543 14 6 -0.000024874 0.000007029 -0.000003360 15 1 0.000028939 0.000009333 -0.000001795 16 1 -0.000024331 -0.000015161 -0.000021971 17 1 -0.000014679 0.000029626 0.000033857 18 6 -0.000027270 0.000026519 0.000035184 19 6 0.000011952 -0.000050045 -0.000012048 20 6 -0.000005031 0.000003432 0.000004558 21 6 -0.000005175 -0.000000100 0.000001034 22 6 0.000000165 0.000001403 -0.000001841 23 6 -0.000018470 0.000066119 0.000017168 24 1 0.000001336 -0.000009291 -0.000002167 25 1 -0.000000269 -0.000003215 0.000000221 26 1 -0.000001944 0.000001468 0.000002055 27 1 -0.000002319 0.000004155 0.000002937 28 1 -0.000001792 0.000001532 0.000002758 29 6 -0.000486143 0.000327858 -0.000412348 30 1 -0.000018453 -0.000036642 -0.000056684 31 1 -0.000065665 -0.000007585 -0.000000958 32 1 0.000044814 0.000003583 0.000013094 33 1 -0.000238645 0.000342344 -0.000204303 34 1 0.000290891 -0.000411219 0.000166089 ------------------------------------------------------------------- Cartesian Forces: Max 0.006679119 RMS 0.001448065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011226660 RMS 0.000863358 Search for a local minimum. Step number 185 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00845450 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51061 0.01123 0.00000 0.05000 0.05000 2.56061 R2 2.84016 0.00060 0.00000 0.00266 0.00266 2.84283 R3 2.05741 0.00028 0.00000 0.00124 0.00124 2.05865 R4 2.86925 0.00064 0.00000 0.00287 0.00287 2.87212 R5 2.06730 0.00033 0.00000 0.00146 0.00146 2.06876 R6 2.08525 -0.00002 0.00000 -0.00007 -0.00007 2.08518 R7 2.92534 0.00005 0.00000 0.00022 0.00022 2.92556 R8 3.63927 0.00002 0.00000 0.00010 0.00010 3.63937 R9 2.07488 -0.00001 0.00000 -0.00006 -0.00006 2.07482 R10 2.06780 0.00002 0.00000 0.00008 0.00008 2.06787 R11 2.07334 0.00001 0.00000 0.00006 0.00006 2.07340 R12 3.57616 0.00002 0.00000 0.00009 0.00009 3.57625 R13 3.58865 0.00003 0.00000 0.00015 0.00015 3.58880 R14 3.58777 0.00000 0.00000 -0.00001 -0.00001 3.58775 R15 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 R16 2.07092 0.00001 0.00000 0.00006 0.00006 2.07097 R17 2.07121 -0.00001 0.00000 -0.00002 -0.00002 2.07119 R18 2.07243 0.00000 0.00000 0.00002 0.00002 2.07245 R19 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R20 2.06953 0.00000 0.00000 -0.00001 -0.00001 2.06952 R21 2.66195 -0.00001 0.00000 -0.00002 -0.00002 2.66193 R22 2.65799 -0.00001 0.00000 -0.00003 -0.00003 2.65796 R23 2.63671 0.00000 0.00000 -0.00001 -0.00001 2.63671 R24 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R25 2.63887 0.00000 0.00000 -0.00001 -0.00001 2.63885 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63648 -0.00001 0.00000 -0.00002 -0.00002 2.63646 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63974 0.00000 0.00000 -0.00001 -0.00001 2.63973 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07634 -0.00001 0.00000 -0.00003 -0.00003 2.07630 R33 2.07676 -0.00002 0.00000 -0.00008 -0.00008 2.07669 R34 2.07040 -0.00001 0.00000 -0.00003 -0.00003 2.07038 A1 2.17068 0.00048 0.00000 0.00213 0.00213 2.17281 A2 2.09318 0.00014 0.00000 0.00064 0.00064 2.09381 A3 2.01895 -0.00062 0.00000 -0.00277 -0.00277 2.01618 A4 2.25156 0.00027 0.00000 0.00121 0.00121 2.25277 A5 2.03568 0.00029 0.00000 0.00131 0.00131 2.03699 A6 1.99595 -0.00057 0.00000 -0.00252 -0.00252 1.99342 A7 1.88716 -0.00003 0.00000 -0.00017 -0.00017 1.88700 A8 1.90979 0.00019 0.00000 0.00027 0.00027 1.91006 A9 2.03594 -0.00005 0.00000 0.00031 0.00031 2.03625 A10 1.85281 0.00038 0.00000 0.00002 0.00002 1.85283 A11 1.85156 -0.00033 0.00000 0.00006 0.00006 1.85162 A12 1.91698 -0.00013 0.00000 -0.00051 -0.00051 1.91647 A13 1.93294 -0.00002 0.00000 -0.00008 -0.00008 1.93286 A14 1.95251 0.00005 0.00000 0.00024 0.00024 1.95275 A15 1.94423 0.00000 0.00000 -0.00002 -0.00002 1.94421 A16 1.87972 -0.00001 0.00000 -0.00006 -0.00006 1.87966 A17 1.86950 0.00000 0.00000 0.00000 0.00000 1.86950 A18 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0.00000 0.00000 -0.00025 -0.00025 -1.14726 D33 2.99479 0.00000 0.00000 -0.00026 -0.00026 2.99452 D34 0.94386 0.00000 0.00000 -0.00025 -0.00025 0.94362 D35 -3.09880 -0.00007 0.00000 -0.00031 -0.00031 -3.09911 D36 -1.01355 -0.00007 0.00000 -0.00031 -0.00031 -1.01386 D37 1.07381 -0.00007 0.00000 -0.00030 -0.00030 1.07351 D38 -0.91943 -0.00005 0.00000 -0.00020 -0.00020 -0.91963 D39 1.16582 -0.00005 0.00000 -0.00020 -0.00020 1.16562 D40 -3.03000 -0.00004 0.00000 -0.00020 -0.00020 -3.03020 D41 1.12392 -0.00006 0.00000 -0.00029 -0.00029 1.12364 D42 -3.07401 -0.00006 0.00000 -0.00028 -0.00028 -3.07429 D43 -0.98665 -0.00006 0.00000 -0.00028 -0.00028 -0.98692 D44 -2.90717 0.00003 0.00000 0.00012 0.00012 -2.90705 D45 -0.82810 0.00002 0.00000 0.00010 0.00010 -0.82800 D46 1.29311 0.00003 0.00000 0.00011 0.00011 1.29323 D47 1.22886 0.00002 0.00000 0.00010 0.00010 1.22897 D48 -2.97526 0.00002 0.00000 0.00008 0.00008 -2.97517 D49 -0.85404 0.00002 0.00000 0.00009 0.00009 -0.85395 D50 -0.85104 0.00003 0.00000 0.00013 0.00013 -0.85091 D51 1.22803 0.00002 0.00000 0.00011 0.00011 1.22813 D52 -2.93394 0.00003 0.00000 0.00012 0.00012 -2.93383 D53 1.22692 -0.00003 0.00000 -0.00015 -0.00015 1.22677 D54 -1.91409 -0.00004 0.00000 -0.00017 -0.00017 -1.91426 D55 -2.96686 -0.00004 0.00000 -0.00018 -0.00018 -2.96704 D56 0.17531 -0.00004 0.00000 -0.00020 -0.00020 0.17512 D57 -0.89520 -0.00006 0.00000 -0.00026 -0.00026 -0.89546 D58 2.24697 -0.00006 0.00000 -0.00027 -0.00027 2.24670 D59 -3.13814 0.00000 0.00000 -0.00002 -0.00002 -3.13815 D60 0.00639 0.00000 0.00000 -0.00002 -0.00002 0.00637 D61 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D63 3.14030 0.00000 0.00000 0.00002 0.00002 3.14031 D64 -0.00471 0.00001 0.00000 0.00003 0.00003 -0.00469 D65 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00074 D66 3.13744 0.00000 0.00000 0.00001 0.00001 3.13745 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13601 D70 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D76 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13985 0.00000 0.00000 -0.00001 -0.00001 -3.13986 D81 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D82 0.00100 0.00000 0.00000 -0.00001 -0.00001 0.00099 Item Value Threshold Converged? Maximum Force 0.011227 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.029051 0.001800 NO RMS Displacement 0.008461 0.001200 NO Predicted change in Energy=-3.610604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370805 0.688238 0.315301 2 6 0 0.447948 -0.184236 0.951301 3 6 0 1.527612 0.094037 1.984194 4 1 0 2.431115 0.437694 1.452082 5 6 0 1.919200 -1.227551 2.689040 6 1 0 2.222284 -1.985128 1.954390 7 1 0 2.751811 -1.087389 3.385129 8 1 0 1.076329 -1.644789 3.254124 9 14 0 1.137160 1.444694 3.300348 10 6 0 -0.406405 0.963170 4.283698 11 1 0 -0.673711 1.738578 5.011193 12 1 0 -1.257647 0.831449 3.606159 13 1 0 -0.275644 0.022871 4.831432 14 6 0 0.893028 3.171446 2.548445 15 1 0 0.914462 3.924180 3.345733 16 1 0 1.684722 3.427840 1.834473 17 1 0 -0.066662 3.269780 2.030116 18 6 0 2.639362 1.557518 4.455849 19 6 0 3.854399 2.101853 3.995821 20 6 0 4.974918 2.193051 4.822223 21 6 0 4.907205 1.741284 6.141812 22 6 0 3.715168 1.200278 6.624322 23 6 0 2.599222 1.110665 5.788908 24 1 0 1.680930 0.686657 6.188580 25 1 0 3.652923 0.848360 7.651255 26 1 0 5.777619 1.812170 6.789199 27 1 0 5.899406 2.617898 4.438626 28 1 0 3.932440 2.466221 2.972697 29 6 0 -1.392415 0.299253 -0.718189 30 1 0 -2.400767 0.626479 -0.429459 31 1 0 -1.179331 0.767457 -1.689290 32 1 0 -1.419353 -0.785903 -0.866657 33 1 0 -0.294030 1.755286 0.520936 34 1 0 0.331380 -1.242781 0.697621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355015 0.000000 3 C 2.596588 1.519861 0.000000 4 H 3.034105 2.137879 1.103432 0.000000 5 C 3.814316 2.504561 1.548142 2.136625 0.000000 6 H 4.069105 2.719865 2.192347 2.483142 1.097950 7 H 4.725191 3.470877 2.203872 2.483022 1.094270 8 H 4.021678 2.798405 2.199975 3.069127 1.097196 9 Si 3.428803 2.940484 1.925873 2.470719 2.850645 10 C 3.978069 3.626476 3.127863 4.042980 3.570802 11 H 4.821449 4.630126 4.088161 4.898930 4.573128 12 H 3.411268 3.314958 3.306390 4.289761 3.895246 13 H 4.565875 3.952455 3.370988 4.349555 3.312210 14 C 3.570788 3.742936 3.192416 3.322818 4.519288 15 H 4.615923 4.778078 4.110929 4.247556 5.289714 16 H 3.746797 3.918763 3.340860 3.105527 4.738981 17 H 3.114072 3.654982 3.553753 3.820173 4.960223 18 C 5.192388 4.485294 3.080072 3.212474 3.375923 19 C 5.779003 5.108739 3.673133 3.356452 4.066645 20 C 7.152172 6.413188 4.933983 4.572752 5.058498 21 C 7.931867 7.108727 5.605431 5.461129 5.446447 22 C 7.533996 6.691395 5.247852 5.383530 4.960473 23 C 6.241785 5.450430 4.081388 4.391948 3.941936 24 H 6.221336 5.450485 4.248713 4.801997 3.995966 25 H 8.368527 7.498500 6.099306 6.331762 5.651441 26 H 8.998761 8.153041 6.640980 6.447720 6.398328 27 H 7.748609 7.052077 5.613083 5.069692 5.804358 28 H 5.361053 4.822100 3.519601 2.946382 4.216343 29 C 1.504360 2.531382 3.983911 4.398707 4.990705 30 H 2.163152 3.267864 4.641269 5.188729 5.641327 31 H 2.162955 3.244454 4.612540 4.797111 5.722825 32 H 2.160919 2.674657 4.193597 4.658309 4.897344 33 H 1.089390 2.120729 2.866923 3.166937 4.300741 34 H 2.089993 1.094742 2.207561 2.793223 2.546989 6 7 8 9 10 6 H 0.000000 7 H 1.770127 0.000000 8 H 1.765886 1.770621 0.000000 9 Si 3.840934 3.004286 3.090427 0.000000 10 C 4.585645 3.871246 3.171745 1.892468 0.000000 11 H 5.621105 4.729099 4.194890 2.508508 1.096339 12 H 4.771935 4.450455 3.420983 2.490921 1.095912 13 H 4.306864 3.534113 2.663986 2.522263 1.096026 14 C 5.358179 4.721524 4.871108 1.899113 3.094528 15 H 6.210166 5.337905 5.572074 2.489881 3.375210 16 H 5.440918 4.891883 5.302558 2.526160 4.055380 17 H 5.732283 5.363280 5.192071 2.528560 3.242608 18 C 4.356787 2.855630 3.760583 1.898558 3.107987 19 C 4.851253 3.429273 4.722829 2.880786 4.419719 20 C 5.767030 4.215297 5.690953 4.195775 5.546282 21 C 6.215259 4.499601 5.871954 4.730234 5.682648 22 C 5.846689 4.080912 5.139660 4.213628 4.745745 23 C 4.942625 3.260809 4.041888 2.905534 3.364700 24 H 5.035858 3.486167 3.796342 3.035159 2.839366 25 H 6.521476 4.770635 5.673570 5.061133 5.275582 26 H 7.101778 5.399134 6.822716 5.817300 6.726105 27 H 6.393786 4.974572 6.544893 5.034985 6.521148 28 H 4.876073 3.767245 5.013679 2.994071 4.775297 29 C 5.042532 5.994548 5.064905 4.884611 5.141194 30 H 5.820295 6.636075 5.551363 5.205561 5.128810 31 H 5.694218 6.681622 5.945105 5.542677 6.025969 32 H 4.760040 5.963824 4.893562 5.373570 5.532764 33 H 4.730468 5.055843 4.572603 3.141640 3.846875 34 H 2.388738 3.620129 2.693003 3.827008 4.274400 11 12 13 14 15 11 H 0.000000 12 H 1.771436 0.000000 13 H 1.770430 1.766189 0.000000 14 C 3.251600 3.349589 4.060953 0.000000 15 H 3.173784 3.788253 4.340952 1.096693 0.000000 16 H 4.302018 4.305537 4.941519 1.096482 1.767360 17 H 3.405864 3.138122 4.293421 1.095144 1.766831 18 C 3.364170 4.054112 3.315639 3.048382 3.131889 19 C 4.654753 5.281929 4.698688 3.465349 3.519477 20 C 5.670032 6.494431 5.681387 4.773798 4.654475 21 C 5.694289 6.727758 5.615332 5.574160 5.340889 22 C 4.706825 5.828741 4.530708 5.335048 5.100269 23 C 3.422163 4.440472 3.219458 4.202203 4.089424 24 H 2.834980 3.914728 2.471971 4.477225 4.376164 25 H 5.146083 6.362137 4.905758 6.249193 5.957966 26 H 6.692262 7.783863 6.608814 6.609906 6.322052 27 H 6.656343 7.423463 6.709672 5.379872 5.267871 28 H 5.089357 5.478207 5.208918 3.148866 3.372387 29 C 5.950968 4.359057 5.667615 4.913618 5.914156 30 H 5.815513 4.199399 5.705915 5.117993 6.009796 31 H 6.789345 5.296415 6.625019 5.294548 6.300819 32 H 6.440351 4.758998 5.867744 5.715824 6.736157 33 H 4.506312 3.361641 4.645640 2.743248 3.760855 34 H 5.339065 3.909863 4.365633 4.819378 5.835235 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 C 3.358728 4.017286 0.000000 19 C 3.337240 4.539028 1.408631 0.000000 20 C 4.612673 5.862827 2.448051 1.395285 0.000000 21 C 5.637556 6.631870 2.831846 2.417372 1.396422 22 C 5.659275 6.300143 2.446886 2.782309 2.412494 23 C 4.673667 5.088932 1.406533 2.402724 2.783877 24 H 5.145129 5.198022 2.163180 3.396313 3.871242 25 H 6.660517 7.162108 3.426490 3.869630 3.399895 26 H 6.626576 7.676531 3.918932 3.403770 2.158331 27 H 5.020079 6.466827 3.428205 2.155095 1.087345 28 H 2.696758 4.186524 2.167379 1.088870 2.140591 29 C 5.076703 4.258501 6.679007 7.280132 8.650177 30 H 5.446488 4.299371 7.080676 7.803008 9.188854 31 H 5.262826 4.618834 7.278004 7.709704 9.072315 32 H 5.889569 5.164264 7.091817 7.732742 9.062242 33 H 2.904871 2.150119 4.911969 5.422582 6.815755 34 H 4.993864 4.721990 5.224245 5.871658 7.097868 21 22 23 24 25 21 C 0.000000 22 C 1.395154 0.000000 23 C 2.418472 1.396883 0.000000 24 H 3.394595 2.142849 1.087558 0.000000 25 H 2.156144 1.087342 2.155789 2.460553 0.000000 26 H 1.087086 2.157615 3.405128 4.290733 2.487249 27 H 2.157256 3.399678 3.871205 4.958586 4.301039 28 H 3.393964 3.870941 3.397947 4.310227 4.958277 29 C 9.424663 8.989534 7.676840 7.569610 9.787980 30 H 9.890947 9.353594 7.993898 7.775751 10.099224 31 H 9.965962 9.657101 8.385624 8.381435 10.516796 32 H 9.773978 9.296397 8.002654 7.845799 10.047569 33 H 7.658151 7.323456 6.044664 6.096279 8.200146 34 H 7.712459 7.248748 6.050043 5.974500 7.984895 26 27 28 29 30 26 H 0.000000 27 H 2.487814 0.000000 28 H 4.289307 2.457827 0.000000 29 C 10.490910 9.227108 6.831725 0.000000 30 H 10.972733 9.826336 7.420837 1.098733 0.000000 31 H 11.017048 9.543794 7.123912 1.098935 1.760385 32 H 10.823979 9.658993 7.345655 1.095596 1.774580 33 H 8.726928 7.379095 4.937571 2.204975 2.572119 34 H 8.723621 7.739695 5.648035 2.711799 3.497008 31 32 33 34 31 H 0.000000 32 H 1.774053 0.000000 33 H 2.577725 3.106350 0.000000 34 H 3.467081 2.391814 3.067696 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657113 0.3019626 0.2979936 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5949685407 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000822 0.000267 0.000735 Rot= 1.000000 -0.000057 -0.000010 -0.000017 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936978718 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011339019 -0.011099912 0.007104066 2 6 -0.011991291 0.011383292 -0.006475437 3 6 0.000463882 -0.001270774 -0.001228067 4 1 -0.000447818 0.001378013 0.000068687 5 6 -0.000116274 -0.000065980 -0.000108909 6 1 0.000006890 -0.000020546 -0.000011275 7 1 -0.000003902 0.000053462 -0.000051398 8 1 0.000021377 0.000019908 -0.000005458 9 14 -0.000154604 0.000089988 -0.000031003 10 6 -0.000022496 -0.000032059 -0.000046009 11 1 0.000063080 -0.000042923 0.000069755 12 1 0.000017881 0.000078940 -0.000002099 13 1 -0.000030493 -0.000056467 -0.000061662 14 6 -0.000002058 -0.000038664 -0.000037913 15 1 0.000033553 -0.000009325 0.000000852 16 1 -0.000017918 -0.000009388 -0.000023990 17 1 -0.000021724 -0.000026028 0.000023716 18 6 -0.000022232 0.000010830 0.000021573 19 6 0.000021610 -0.000050819 -0.000020390 20 6 0.000000714 0.000007994 -0.000000284 21 6 0.000003808 0.000002570 0.000002770 22 6 -0.000003949 -0.000000461 0.000006611 23 6 -0.000028376 0.000056032 0.000029758 24 1 0.000001343 -0.000008801 -0.000003295 25 1 -0.000000901 -0.000002968 -0.000000026 26 1 -0.000001834 0.000001546 0.000001521 27 1 -0.000002832 0.000004498 0.000002772 28 1 -0.000001830 0.000003860 0.000000125 29 6 0.000833425 -0.000564139 0.000718150 30 1 0.000027242 0.000016885 0.000117895 31 1 0.000088962 0.000058291 0.000012629 32 1 -0.000034785 -0.000000027 -0.000064851 33 1 0.000457555 -0.000580279 0.000307802 34 1 -0.000475026 0.000713451 -0.000316617 ------------------------------------------------------------------- Cartesian Forces: Max 0.011991291 RMS 0.002477634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019363808 RMS 0.001477845 Search for a local minimum. Step number 186 out of a maximum of 186 on scan point 57 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 6 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00847106 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.01936 0.00000 -0.05000 -0.05000 2.51061 R2 2.84283 -0.00103 0.00000 -0.00266 -0.00266 2.84016 R3 2.05865 -0.00048 0.00000 -0.00124 -0.00124 2.05741 R4 2.87212 -0.00111 0.00000 -0.00287 -0.00287 2.86925 R5 2.06876 -0.00056 0.00000 -0.00146 -0.00146 2.06730 R6 2.08518 0.00003 0.00000 0.00007 0.00007 2.08525 R7 2.92556 -0.00009 0.00000 -0.00022 -0.00022 2.92534 R8 3.63937 -0.00004 0.00000 -0.00010 -0.00010 3.63927 R9 2.07482 0.00002 0.00000 0.00006 0.00006 2.07488 R10 2.06787 -0.00003 0.00000 -0.00008 -0.00008 2.06779 R11 2.07340 -0.00002 0.00000 -0.00006 -0.00006 2.07334 R12 3.57625 -0.00003 0.00000 -0.00009 -0.00009 3.57616 R13 3.58880 -0.00006 0.00000 -0.00015 -0.00015 3.58866 R14 3.58775 0.00000 0.00000 0.00001 0.00001 3.58776 R15 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R16 2.07097 -0.00002 0.00000 -0.00006 -0.00006 2.07091 R17 2.07119 0.00001 0.00000 0.00003 0.00003 2.07122 R18 2.07245 -0.00001 0.00000 -0.00002 -0.00002 2.07243 R19 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 R20 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R21 2.66193 0.00001 0.00000 0.00002 0.00002 2.66195 R22 2.65796 0.00001 0.00000 0.00002 0.00002 2.65798 R23 2.63671 0.00000 0.00000 0.00001 0.00001 2.63671 R24 2.05767 0.00000 0.00000 0.00001 0.00001 2.05767 R25 2.63885 0.00001 0.00000 0.00001 0.00001 2.63887 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63646 0.00001 0.00000 0.00002 0.00002 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63973 0.00000 0.00000 0.00001 0.00001 2.63974 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07630 0.00001 0.00000 0.00003 0.00003 2.07634 R33 2.07669 0.00003 0.00000 0.00007 0.00007 2.07676 R34 2.07038 0.00001 0.00000 0.00003 0.00003 2.07040 A1 2.17281 -0.00082 0.00000 -0.00213 -0.00213 2.17068 A2 2.09381 -0.00025 0.00000 -0.00064 -0.00064 2.09317 A3 2.01618 0.00107 0.00000 0.00277 0.00277 2.01895 A4 2.25277 -0.00047 0.00000 -0.00122 -0.00122 2.25155 A5 2.03699 -0.00051 0.00000 -0.00131 -0.00131 2.03569 A6 1.99342 0.00098 0.00000 0.00253 0.00253 1.99595 A7 1.88700 0.00007 0.00000 0.00016 0.00016 1.88716 A8 1.91006 0.00003 0.00000 -0.00026 -0.00026 1.90980 A9 2.03625 -0.00025 0.00000 -0.00033 -0.00033 2.03592 A10 1.85283 0.00037 0.00000 -0.00001 -0.00001 1.85282 A11 1.85162 -0.00037 0.00000 -0.00007 -0.00007 1.85155 A12 1.91647 0.00020 0.00000 0.00054 0.00054 1.91700 A13 1.93286 0.00003 0.00000 0.00008 0.00008 1.93294 A14 1.95275 -0.00009 0.00000 -0.00024 -0.00024 1.95250 A15 1.94421 0.00001 0.00000 0.00002 0.00002 1.94423 A16 1.87966 0.00002 0.00000 0.00006 0.00006 1.87972 A17 1.86950 0.00000 0.00000 -0.00001 -0.00001 1.86949 A18 1.88137 0.00004 0.00000 0.00010 0.00010 1.88147 A19 1.91986 0.00001 0.00000 0.00004 0.00004 1.91990 A20 1.97486 -0.00006 0.00000 -0.00016 -0.00016 1.97470 A21 1.87255 0.00001 0.00000 0.00003 0.00003 1.87258 A22 1.90946 0.00003 0.00000 0.00007 0.00007 1.90953 A23 1.92222 -0.00002 0.00000 -0.00005 -0.00005 1.92217 A24 1.86361 0.00002 0.00000 0.00006 0.00006 1.86367 A25 1.94304 -0.00001 0.00000 -0.00002 -0.00002 1.94302 A26 1.92077 -0.00004 0.00000 -0.00011 -0.00011 1.92066 A27 1.96130 0.00001 0.00000 0.00003 0.00003 1.96134 A28 1.88165 0.00003 0.00000 0.00007 0.00007 1.88172 A29 1.87995 0.00000 0.00000 -0.00001 -0.00001 1.87994 A30 1.87393 0.00001 0.00000 0.00003 0.00003 1.87397 A31 1.91105 0.00000 0.00000 -0.00001 -0.00001 1.91104 A32 1.95800 0.00001 0.00000 0.00003 0.00003 1.95802 A33 1.96241 -0.00005 0.00000 -0.00012 -0.00012 1.96229 A34 1.87420 0.00000 0.00000 0.00000 0.00000 1.87421 A35 1.87505 0.00003 0.00000 0.00007 0.00007 1.87512 A36 1.87920 0.00001 0.00000 0.00004 0.00004 1.87924 A37 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10213 A38 2.13574 0.00000 0.00000 0.00000 0.00000 2.13574 A39 2.04531 0.00000 0.00000 0.00001 0.00001 2.04531 A40 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A41 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A42 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 A43 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A44 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A45 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A46 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A47 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A48 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A49 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A50 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09247 0.00000 0.00000 0.00000 0.00000 2.09247 A52 2.12191 0.00000 0.00000 -0.00001 -0.00001 2.12190 A53 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A54 2.07119 0.00000 0.00000 0.00001 0.00001 2.07120 A55 1.94518 -0.00017 0.00000 -0.00043 -0.00043 1.94474 A56 1.94468 -0.00014 0.00000 -0.00036 -0.00036 1.94433 A57 1.94540 0.00016 0.00000 0.00042 0.00042 1.94581 A58 1.85801 0.00012 0.00000 0.00032 0.00032 1.85833 A59 1.88392 0.00002 0.00000 0.00005 0.00005 1.88397 A60 1.88285 0.00001 0.00000 0.00003 0.00003 1.88287 D1 3.11855 -0.00026 0.00000 0.00005 0.00005 3.11860 D2 -0.02129 0.00027 0.00000 -0.00002 -0.00002 -0.02130 D3 0.00789 -0.00026 0.00000 0.00004 0.00004 0.00793 D4 -3.13195 0.00027 0.00000 -0.00003 -0.00003 -3.13197 D5 2.14375 0.00001 0.00000 0.00003 0.00003 2.14378 D6 -2.06673 -0.00004 0.00000 -0.00009 -0.00009 -2.06682 D7 0.03766 -0.00001 0.00000 -0.00002 -0.00002 0.03764 D8 -1.02754 0.00000 0.00000 0.00000 0.00000 -1.02755 D9 1.04517 -0.00005 0.00000 -0.00013 -0.00013 1.04504 D10 -3.13363 -0.00002 0.00000 -0.00006 -0.00006 -3.13369 D11 -1.39626 0.00108 0.00000 0.00000 0.00000 -1.39626 D12 2.87607 0.00058 0.00000 0.00006 0.00006 2.87613 D13 0.68736 0.00048 0.00000 -0.00018 -0.00018 0.68717 D14 1.74361 0.00056 0.00000 0.00006 0.00006 1.74367 D15 -0.26725 0.00007 0.00000 0.00012 0.00012 -0.26713 D16 -2.45596 -0.00004 0.00000 -0.00012 -0.00012 -2.45608 D17 0.96404 0.00015 0.00000 0.00010 0.00010 0.96414 D18 3.06125 0.00014 0.00000 0.00007 0.00007 3.06132 D19 -1.11469 0.00013 0.00000 0.00004 0.00004 -1.11465 D20 -1.06857 -0.00014 0.00000 0.00005 0.00005 -1.06852 D21 1.02864 -0.00016 0.00000 0.00002 0.00002 1.02865 D22 3.13588 -0.00017 0.00000 -0.00001 -0.00001 3.13587 D23 -3.06296 0.00000 0.00000 -0.00012 -0.00013 -3.06308 D24 -0.96575 -0.00001 0.00000 -0.00016 -0.00016 -0.96591 D25 1.14150 -0.00002 0.00000 -0.00018 -0.00018 1.14131 D26 1.03823 0.00011 0.00000 -0.00006 -0.00006 1.03816 D27 -1.10318 0.00011 0.00000 -0.00007 -0.00007 -1.10325 D28 3.12910 0.00010 0.00000 -0.00008 -0.00008 3.12902 D29 3.14076 -0.00024 0.00000 -0.00012 -0.00012 3.14064 D30 0.99936 -0.00024 0.00000 -0.00013 -0.00013 0.99923 D31 -1.05155 -0.00024 0.00000 -0.00013 -0.00013 -1.05168 D32 -1.14726 0.00009 0.00000 0.00009 0.00009 -1.14717 D33 2.99452 0.00009 0.00000 0.00008 0.00008 2.99461 D34 0.94362 0.00009 0.00000 0.00008 0.00008 0.94369 D35 -3.09911 -0.00004 0.00000 -0.00009 -0.00009 -3.09921 D36 -1.01386 -0.00003 0.00000 -0.00009 -0.00009 -1.01395 D37 1.07351 -0.00004 0.00000 -0.00010 -0.00010 1.07341 D38 -0.91963 -0.00008 0.00000 -0.00022 -0.00022 -0.91985 D39 1.16562 -0.00008 0.00000 -0.00021 -0.00021 1.16541 D40 -3.03020 -0.00009 0.00000 -0.00022 -0.00022 -3.03042 D41 1.12364 -0.00005 0.00000 -0.00013 -0.00013 1.12351 D42 -3.07429 -0.00005 0.00000 -0.00012 -0.00012 -3.07441 D43 -0.98692 -0.00005 0.00000 -0.00013 -0.00013 -0.98705 D44 -2.90705 0.00002 0.00000 0.00005 0.00005 -2.90700 D45 -0.82800 0.00002 0.00000 0.00006 0.00006 -0.82794 D46 1.29323 0.00002 0.00000 0.00004 0.00004 1.29327 D47 1.22897 0.00002 0.00000 0.00005 0.00005 1.22902 D48 -2.97517 0.00003 0.00000 0.00007 0.00007 -2.97510 D49 -0.85395 0.00002 0.00000 0.00005 0.00005 -0.85390 D50 -0.85091 0.00001 0.00000 0.00003 0.00003 -0.85088 D51 1.22813 0.00002 0.00000 0.00005 0.00005 1.22818 D52 -2.93383 0.00001 0.00000 0.00003 0.00003 -2.93380 D53 1.22677 -0.00007 0.00000 -0.00017 -0.00017 1.22660 D54 -1.91426 -0.00007 0.00000 -0.00018 -0.00018 -1.91444 D55 -2.96704 -0.00005 0.00000 -0.00014 -0.00014 -2.96718 D56 0.17512 -0.00006 0.00000 -0.00014 -0.00014 0.17497 D57 -0.89546 -0.00002 0.00000 -0.00004 -0.00004 -0.89550 D58 2.24670 -0.00002 0.00000 -0.00005 -0.00005 2.24665 D59 -3.13815 0.00000 0.00000 -0.00001 -0.00001 -3.13817 D60 0.00637 0.00000 0.00000 -0.00001 -0.00001 0.00636 D61 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D62 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13575 D63 3.14031 0.00000 0.00000 0.00001 0.00001 3.14032 D64 -0.00469 0.00001 0.00000 0.00001 0.00001 -0.00467 D65 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D66 3.13745 0.00000 0.00000 0.00001 0.00001 3.13745 D67 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D68 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D69 3.13601 0.00000 0.00000 0.00000 0.00000 3.13600 D70 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D71 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D72 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D73 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D74 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D75 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D76 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D77 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D78 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D79 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D80 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13987 D81 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D82 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.019364 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.028806 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-1.175953D-04 Optimization stopped. -- Number of steps exceeded, NStep= 186 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0194 ! ! R2 R(1,29) 1.503 -DE/DX = -0.001 ! ! R3 R(1,33) 1.0887 -DE/DX = -0.0005 ! ! R4 R(2,3) 1.5183 -DE/DX = -0.0011 ! ! R5 R(2,34) 1.094 -DE/DX = -0.0006 ! ! R6 R(3,4) 1.1035 -DE/DX = 0.0 ! ! R7 R(3,5) 1.548 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.9258 -DE/DX = 0.0 ! ! R9 R(5,6) 1.098 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0942 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0972 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8924 -DE/DX = 0.0 ! ! R13 R(9,14) 1.899 -DE/DX = -0.0001 ! ! R14 R(9,18) 1.8986 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0959 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0951 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3953 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3964 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.099 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.3709 -DE/DX = -0.0008 ! ! A2 A(2,1,33) 119.93 -DE/DX = -0.0002 ! ! A3 A(29,1,33) 115.6773 -DE/DX = 0.0011 ! ! A4 A(1,2,3) 129.0043 -DE/DX = -0.0005 ! ! A5 A(1,2,34) 116.6362 -DE/DX = -0.0005 ! ! A6 A(3,2,34) 114.3595 -DE/DX = 0.001 ! ! A7 A(2,3,4) 108.1261 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 109.4236 -DE/DX = 0.0 ! ! A9 A(2,3,9) 116.6494 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 106.1588 -DE/DX = 0.0004 ! ! A11 A(4,3,9) 106.086 -DE/DX = -0.0004 ! ! A12 A(5,3,9) 109.8362 -DE/DX = 0.0002 ! ! A13 A(3,5,6) 110.7496 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.8703 -DE/DX = -0.0001 ! ! A15 A(3,5,8) 111.3963 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1141 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.8003 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0024 -DE/DX = 0.0 ! ! A20 A(3,9,14) 113.142 -DE/DX = -0.0001 ! ! A21 A(3,9,18) 107.2911 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4079 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1323 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.7806 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3269 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.046 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3763 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.8147 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7128 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3704 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.4947 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.1865 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.4311 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3842 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.4365 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6725 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4433 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.369 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.1877 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.637 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8672 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.4956 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9739 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9594 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0666 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.5844 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1877 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2278 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0408 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0693 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8899 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5759 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7527 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6711 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4256 -DE/DX = -0.0002 ! ! A56 A(1,29,31) 111.4017 -DE/DX = -0.0001 ! ! A57 A(1,29,32) 111.487 -DE/DX = 0.0002 ! ! A58 A(30,29,31) 106.4742 -DE/DX = 0.0001 ! ! A59 A(30,29,32) 107.9433 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8808 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 178.6824 -DE/DX = -0.0003 ! ! D2 D(29,1,2,34) -1.2205 -DE/DX = 0.0003 ! ! D3 D(33,1,2,3) 0.4541 -DE/DX = -0.0003 ! ! D4 D(33,1,2,34) -179.4489 -DE/DX = 0.0003 ! ! D5 D(2,1,29,30) 122.8296 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.42 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.1566 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -58.874 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.8764 -DE/DX = -0.0001 ! ! D10 D(33,1,29,32) -179.547 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -80.0 -DE/DX = 0.0011 ! ! D12 D(1,2,3,5) 164.7901 -DE/DX = 0.0006 ! ! D13 D(1,2,3,9) 39.3722 -DE/DX = 0.0005 ! ! D14 D(34,2,3,4) 99.9048 -DE/DX = 0.0006 ! ! D15 D(34,2,3,5) -15.3052 -DE/DX = 0.0001 ! ! D16 D(34,2,3,9) -140.723 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 55.2413 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 175.4006 -DE/DX = 0.0001 ! ! D19 D(2,3,5,8) -63.8645 -DE/DX = 0.0001 ! ! D20 D(4,3,5,6) -61.2219 -DE/DX = -0.0001 ! ! D21 D(4,3,5,7) 58.9374 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) 179.6723 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) -175.5017 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.3424 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.3924 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 59.4823 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -63.2115 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) 179.2799 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) 179.9456 -DE/DX = -0.0002 ! ! D30 D(4,3,9,14) 57.2518 -DE/DX = -0.0002 ! ! D31 D(4,3,9,18) -60.2568 -DE/DX = -0.0002 ! ! D32 D(5,3,9,10) -65.7278 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 171.5783 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 54.0697 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -177.5715 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -58.0949 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 61.502 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -52.7037 -DE/DX = -0.0001 ! ! D39 D(14,9,10,12) 66.7729 -DE/DX = -0.0001 ! ! D40 D(14,9,10,13) -173.6302 -DE/DX = -0.0001 ! ! D41 D(18,9,10,11) 64.3725 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -176.1509 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -56.554 -DE/DX = -0.0001 ! ! D44 D(3,9,14,15) -166.5589 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -47.4374 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 74.0986 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 70.4177 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -170.4608 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -48.9248 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -48.7518 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 70.3697 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -168.0943 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 70.2788 -DE/DX = -0.0001 ! ! D54 D(3,9,18,23) -109.6895 -DE/DX = -0.0001 ! ! D55 D(10,9,18,19) -170.0066 -DE/DX = -0.0001 ! ! D56 D(10,9,18,23) 10.0251 -DE/DX = -0.0001 ! ! D57 D(14,9,18,19) -51.3081 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.7236 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.8037 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.3646 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.1662 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.6655 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.9273 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2678 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) -0.042 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.7629 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1542 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9807 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6798 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1853 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0127 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.8993 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8777 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0343 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.1089 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8489 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9791 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0631 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0941 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9011 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8638 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988130 RMS(Int)= 0.00513206 Iteration 2 RMS(Cart)= 0.00011548 RMS(Int)= 0.00513186 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00513186 Iteration 1 RMS(Cart)= 0.00595777 RMS(Int)= 0.00312331 Iteration 2 RMS(Cart)= 0.00360574 RMS(Int)= 0.00347525 Iteration 3 RMS(Cart)= 0.00218691 RMS(Int)= 0.00397064 Iteration 4 RMS(Cart)= 0.00132812 RMS(Int)= 0.00434209 Iteration 5 RMS(Cart)= 0.00080722 RMS(Int)= 0.00458749 Iteration 6 RMS(Cart)= 0.00049086 RMS(Int)= 0.00474281 Iteration 7 RMS(Cart)= 0.00029857 RMS(Int)= 0.00483932 Iteration 8 RMS(Cart)= 0.00018165 RMS(Int)= 0.00489874 Iteration 9 RMS(Cart)= 0.00011052 RMS(Int)= 0.00493514 Iteration 10 RMS(Cart)= 0.00006725 RMS(Int)= 0.00495738 Iteration 11 RMS(Cart)= 0.00004092 RMS(Int)= 0.00497095 Iteration 12 RMS(Cart)= 0.00002490 RMS(Int)= 0.00497922 Iteration 13 RMS(Cart)= 0.00001515 RMS(Int)= 0.00498426 Iteration 14 RMS(Cart)= 0.00000922 RMS(Int)= 0.00498732 Iteration 15 RMS(Cart)= 0.00000561 RMS(Int)= 0.00498919 Iteration 16 RMS(Cart)= 0.00000342 RMS(Int)= 0.00499033 Iteration 17 RMS(Cart)= 0.00000208 RMS(Int)= 0.00499102 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00499144 Iteration 19 RMS(Cart)= 0.00000077 RMS(Int)= 0.00499169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340152 0.691058 0.316784 2 6 0 0.425113 -0.180149 0.965347 3 6 0 1.512452 0.082461 1.992049 4 1 0 2.402538 0.460841 1.460690 5 6 0 1.905456 -1.238168 2.697644 6 1 0 2.209999 -1.995736 1.963543 7 1 0 2.737500 -1.096299 3.394001 8 1 0 1.062910 -1.656286 3.262504 9 14 0 1.126283 1.435099 3.307353 10 6 0 -0.409803 0.951642 4.301323 11 1 0 -0.674726 1.728016 5.028669 12 1 0 -1.264761 0.816039 3.629296 13 1 0 -0.273103 0.012967 4.850424 14 6 0 0.872727 3.159188 2.552649 15 1 0 0.896965 3.913984 3.347893 16 1 0 1.659283 3.415988 1.833152 17 1 0 -0.090435 3.253419 2.040012 18 6 0 2.635197 1.554919 4.453380 19 6 0 3.845923 2.101399 3.984563 20 6 0 4.971214 2.197742 4.803877 21 6 0 4.912788 1.749134 6.124997 22 6 0 3.725192 1.206100 6.616149 23 6 0 2.604409 1.111329 5.787793 24 1 0 1.689735 0.685830 6.194129 25 1 0 3.670181 0.856616 7.644328 26 1 0 5.786942 1.824031 6.766876 27 1 0 5.892180 2.624133 4.413572 28 1 0 3.916722 2.463387 2.960062 29 6 0 -1.354673 0.316822 -0.727048 30 1 0 -2.357373 0.678413 -0.460112 31 1 0 -1.111307 0.763691 -1.701192 32 1 0 -1.411791 -0.769246 -0.859943 33 1 0 -0.232948 1.757261 0.509546 34 1 0 0.293237 -1.234996 0.707105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328633 0.000000 3 C 2.570806 1.518350 0.000000 4 H 2.980582 2.136923 1.103525 0.000000 5 C 3.799100 2.512304 1.548024 2.159578 0.000000 6 H 4.053881 2.734698 2.192325 2.514896 1.097980 7 H 4.704876 3.476324 2.203563 2.504911 1.094230 8 H 4.019437 2.804050 2.199860 3.085994 1.097165 9 Si 3.412848 2.930129 1.925819 2.447073 2.850476 10 C 3.993658 3.620328 3.127824 4.027325 3.567559 11 H 4.836226 4.621831 4.088111 4.879114 4.570477 12 H 3.441403 3.308276 3.306300 4.275289 3.890760 13 H 4.584560 3.952041 3.370956 4.341652 3.308462 14 C 3.544267 3.724386 3.192141 3.288430 4.519324 15 H 4.594053 4.760366 4.110681 4.213369 5.290042 16 H 3.704370 3.899803 3.340541 3.069862 4.740161 17 H 3.097994 3.634568 3.553382 3.788010 4.958873 18 C 5.168209 4.478984 3.080071 3.194891 3.378826 19 C 5.741506 5.101281 3.673052 3.338372 4.071153 20 C 7.114402 6.407473 4.933946 4.559806 5.063653 21 C 7.902421 7.105164 5.605475 5.451314 5.451126 22 C 7.514938 6.689078 5.247960 5.374345 4.963927 23 C 6.227279 5.447314 4.081496 4.380377 3.944324 24 H 6.218010 5.448793 4.248877 4.792093 3.996713 25 H 8.354824 7.497609 6.099456 6.324630 5.654385 26 H 8.968199 8.150072 6.641031 6.439572 6.403253 27 H 7.704701 7.045784 5.613011 5.057366 5.809970 28 H 5.314983 4.812328 3.519428 2.924220 4.220850 29 C 1.502961 2.505757 3.958386 4.350123 4.977444 30 H 2.161690 3.242112 4.619935 5.137466 5.640604 31 H 2.161523 3.218983 4.581290 4.736699 5.697197 32 H 2.159996 2.655736 4.172585 4.631150 4.886761 33 H 1.088778 2.096272 2.837109 3.087258 4.281721 34 H 2.064756 1.093976 2.207547 2.809431 2.561543 6 7 8 9 10 6 H 0.000000 7 H 1.770157 0.000000 8 H 1.765882 1.770629 0.000000 9 Si 3.840689 3.001917 3.092360 0.000000 10 C 4.584279 3.863006 3.170066 1.892424 0.000000 11 H 5.619872 4.721460 4.194308 2.508458 1.096345 12 H 4.770196 4.441902 3.415403 2.490777 1.095883 13 H 4.305202 3.523546 2.663236 2.522263 1.096042 14 C 5.358039 4.721697 4.871227 1.899039 3.094512 15 H 6.210094 5.337849 5.573395 2.489799 3.375225 16 H 5.441236 4.894849 5.303459 2.526120 4.055366 17 H 5.731621 5.361955 5.189402 2.528408 3.242484 18 C 4.357434 2.856870 3.768568 1.898567 3.107908 19 C 4.852554 3.435497 4.731461 2.880800 4.419671 20 C 5.768628 4.222314 5.701246 4.195796 5.546231 21 C 6.216657 4.504077 5.883223 4.730260 5.682584 22 C 5.847590 4.081521 5.150527 4.213656 4.745667 23 C 4.943106 3.259075 4.051295 2.905557 3.364605 24 H 5.035805 3.480591 3.804319 3.035186 2.839266 25 H 6.522221 4.769597 5.684446 5.061167 5.275508 26 H 7.103319 5.404045 6.834450 5.817328 6.726044 27 H 6.395646 4.983287 6.555058 5.035007 6.521106 28 H 4.877472 3.774949 5.020699 2.994083 4.775267 29 C 5.029323 5.977110 5.065016 4.866424 5.155608 30 H 5.821173 6.630349 5.568395 5.186735 5.151596 31 H 5.663550 6.650855 5.934795 5.526583 6.046290 32 H 4.753285 5.951439 4.889331 5.354186 5.532097 33 H 4.708193 5.028563 4.572781 3.127142 3.880447 34 H 2.414817 3.634979 2.701841 3.818988 4.265449 11 12 13 14 15 11 H 0.000000 12 H 1.771465 0.000000 13 H 1.770442 1.766200 0.000000 14 C 3.251697 3.349383 4.060961 0.000000 15 H 3.173905 3.788074 4.341036 1.096684 0.000000 16 H 4.302113 4.305334 4.941518 1.096491 1.767362 17 H 3.405924 3.137784 4.293287 1.095152 1.766878 18 C 3.364002 4.053977 3.315641 3.048402 3.131891 19 C 4.654658 5.281804 4.698685 3.465428 3.519541 20 C 5.669904 6.494315 5.681398 4.773887 4.654555 21 C 5.694093 6.727652 5.615362 5.574228 5.340948 22 C 4.706566 5.828642 4.530752 5.335085 5.100294 23 C 3.421885 4.440358 3.219493 4.202214 4.089420 24 H 2.834629 3.914634 2.472048 4.477206 4.376130 25 H 5.145797 6.362058 4.905827 6.249222 5.957985 26 H 6.692065 7.783763 6.608849 6.609981 6.322122 27 H 6.656247 7.423348 6.709676 5.379984 5.267975 28 H 5.089331 5.478083 5.208902 3.148972 3.372473 29 C 5.965072 4.385777 5.689492 4.878193 5.883417 30 H 5.836067 4.235092 5.743587 5.066016 5.963265 31 H 6.812603 5.332954 6.647544 5.269721 6.280984 32 H 6.438582 4.763194 5.875096 5.683080 6.705884 33 H 4.540759 3.418095 4.678396 2.713335 3.739568 34 H 5.328443 3.895293 4.364086 4.801114 5.818096 16 17 18 19 20 16 H 0.000000 17 H 1.769388 0.000000 18 C 3.358807 4.017253 0.000000 19 C 3.337381 4.539091 1.408647 0.000000 20 C 4.612833 5.862909 2.448070 1.395291 0.000000 21 C 5.637699 6.631910 2.831863 2.417385 1.396432 22 C 5.659386 6.300123 2.446903 2.782334 2.412520 23 C 4.673747 5.088870 1.406549 2.402756 2.783910 24 H 5.145174 5.197904 2.163197 3.396346 3.871277 25 H 6.660621 7.162071 3.426510 3.869658 3.399922 26 H 6.626729 7.676585 3.918952 3.403785 2.158341 27 H 5.020262 6.466953 3.428227 2.155103 1.087348 28 H 2.696926 4.186639 2.167399 1.088875 2.140602 29 C 5.024280 4.228300 6.654982 7.240870 8.610798 30 H 5.374653 4.245030 7.059491 7.762790 9.150198 31 H 5.215595 4.608420 7.248523 7.661031 9.020504 32 H 5.848114 5.132013 7.071863 7.704116 9.034635 33 H 2.843210 2.145023 4.880678 5.369484 6.761553 34 H 4.976517 4.697842 5.225225 5.873231 7.102866 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418495 1.396893 0.000000 24 H 3.394623 2.142864 1.087560 0.000000 25 H 2.156160 1.087345 2.155800 2.460572 0.000000 26 H 1.087089 2.157631 3.405153 4.290763 2.487266 27 H 2.157269 3.399706 3.871240 4.958623 4.301067 28 H 3.393983 3.870972 3.397983 4.310263 4.958311 29 C 9.395910 8.973204 7.664772 7.570157 9.778573 30 H 9.867388 9.346096 7.990182 7.788328 10.101738 31 H 9.925223 9.631490 8.367335 8.377827 10.498096 32 H 9.753560 9.283455 7.991171 7.841979 10.039547 33 H 7.616558 7.298030 6.027247 6.095830 8.182340 34 H 7.720029 7.256312 6.054762 5.978897 7.993977 26 27 28 29 30 26 H 0.000000 27 H 2.487825 0.000000 28 H 4.289327 2.457838 0.000000 29 C 10.461034 9.179681 6.781602 0.000000 30 H 10.948591 9.777205 7.365323 1.098822 0.000000 31 H 10.973528 9.481583 7.063804 1.099034 1.760748 32 H 10.803481 9.626680 7.309952 1.095658 1.774741 33 H 8.683185 7.315058 4.870667 2.205062 2.572417 34 H 8.732655 7.744608 5.646548 2.679653 3.471205 31 32 33 34 31 H 0.000000 32 H 1.774228 0.000000 33 H 2.577995 3.106189 0.000000 34 H 3.430363 2.362135 3.044586 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2623628 0.3029797 0.2994077 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.7539449635 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004926 -0.004386 0.002241 Rot= 1.000000 -0.000022 -0.000294 -0.000321 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937269560 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005069332 0.006793794 -0.005571362 2 6 0.006576889 -0.007468558 0.004519453 3 6 -0.000658898 0.001725863 0.001292462 4 1 0.000495622 -0.001845970 0.000007200 5 6 0.001035512 0.000860623 -0.001906896 6 1 0.000027628 -0.000159110 0.000030478 7 1 0.000010067 -0.000012771 -0.000050732 8 1 -0.000093156 0.000353135 -0.000176741 9 14 -0.000706541 -0.000433211 0.000929734 10 6 -0.000006957 0.000200150 0.000155717 11 1 -0.000053825 -0.000091338 0.000108754 12 1 -0.000042973 0.000098316 -0.000022650 13 1 -0.000016912 -0.000041274 -0.000076676 14 6 -0.000042250 0.000006677 -0.000068400 15 1 0.000072045 -0.000030160 0.000017087 16 1 0.000002631 0.000053060 -0.000025623 17 1 0.000004268 -0.000012599 0.000121146 18 6 -0.000016272 0.000098335 0.000005591 19 6 0.000015729 -0.000077818 0.000029977 20 6 0.000005614 0.000002478 -0.000006406 21 6 -0.000003609 0.000005352 0.000000849 22 6 -0.000000665 -0.000001635 -0.000007930 23 6 0.000000169 0.000052864 0.000030916 24 1 0.000000346 -0.000003954 -0.000002987 25 1 -0.000000321 -0.000002328 -0.000000151 26 1 -0.000003699 0.000003464 -0.000000649 27 1 -0.000001379 0.000003342 0.000005074 28 1 0.000012594 0.000022698 0.000006933 29 6 -0.000563491 0.000297682 -0.000317149 30 1 -0.000004920 -0.000067410 -0.000105274 31 1 -0.000051729 -0.000005490 0.000038869 32 1 0.000037955 0.000032779 0.000014128 33 1 -0.000352334 0.000255345 -0.000157611 34 1 -0.000607808 -0.000612329 0.001182868 ------------------------------------------------------------------- Cartesian Forces: Max 0.007468558 RMS 0.001538184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011225068 RMS 0.000900638 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00001 0.00071 0.00124 0.00172 0.00224 Eigenvalues --- 0.00310 0.00680 0.01126 0.01170 0.02004 Eigenvalues --- 0.02045 0.02118 0.02140 0.02223 0.02364 Eigenvalues --- 0.02447 0.02520 0.02648 0.02737 0.02886 Eigenvalues --- 0.03226 0.03379 0.03703 0.03847 0.04337 Eigenvalues --- 0.04573 0.05007 0.05164 0.05245 0.05425 Eigenvalues --- 0.06927 0.07097 0.08275 0.08875 0.09996 Eigenvalues --- 0.11600 0.11907 0.12207 0.12306 0.12487 Eigenvalues --- 0.13131 0.13287 0.13313 0.13986 0.14460 Eigenvalues --- 0.14630 0.14724 0.15217 0.15379 0.15769 Eigenvalues --- 0.15927 0.16020 0.16080 0.16289 0.16633 Eigenvalues --- 0.17060 0.17988 0.18775 0.18786 0.19586 Eigenvalues --- 0.19793 0.21427 0.21888 0.22294 0.24176 Eigenvalues --- 0.27971 0.31550 0.32144 0.32792 0.33451 Eigenvalues --- 0.33670 0.33741 0.33803 0.33915 0.33969 Eigenvalues --- 0.34022 0.34086 0.34167 0.34235 0.34362 Eigenvalues --- 0.34553 0.35031 0.35137 0.35143 0.35157 Eigenvalues --- 0.35347 0.35399 0.36056 0.37821 0.41228 Eigenvalues --- 0.41844 0.45973 0.47006 0.50761 0.59584 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.44475899D-04 EMin= 1.41034064D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04424779 RMS(Int)= 0.00109220 Iteration 2 RMS(Cart)= 0.00148666 RMS(Int)= 0.00009035 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00009034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009034 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51075 0.01123 0.00000 0.01937 0.01937 2.53012 R2 2.84018 0.00059 0.00000 0.00168 0.00168 2.84187 R3 2.05749 0.00019 0.00000 0.00198 0.00198 2.05947 R4 2.86927 0.00043 0.00000 -0.00114 -0.00114 2.86813 R5 2.06732 0.00039 0.00000 -0.00004 -0.00004 2.06727 R6 2.08536 -0.00024 0.00000 0.00081 0.00081 2.08617 R7 2.92534 -0.00159 0.00000 0.00055 0.00055 2.92589 R8 3.63927 0.00086 0.00000 -0.00138 -0.00138 3.63789 R9 2.07488 0.00009 0.00000 0.00065 0.00065 2.07553 R10 2.06779 -0.00003 0.00000 -0.00061 -0.00061 2.06718 R11 2.07334 -0.00015 0.00000 0.00086 0.00086 2.07421 R12 3.57616 0.00014 0.00000 0.00217 0.00217 3.57833 R13 3.58866 0.00000 0.00000 0.00287 0.00287 3.59154 R14 3.58777 0.00005 0.00000 0.00215 0.00215 3.58992 R15 2.07179 0.00002 0.00000 -0.00054 -0.00054 2.07125 R16 2.07092 0.00003 0.00000 0.00146 0.00146 2.07238 R17 2.07122 -0.00001 0.00000 0.00035 0.00035 2.07157 R18 2.07243 -0.00001 0.00000 0.00002 0.00002 2.07245 R19 2.07207 0.00004 0.00000 -0.00123 -0.00123 2.07083 R20 2.06954 -0.00006 0.00000 0.00154 0.00154 2.07108 R21 2.66196 0.00001 0.00000 -0.00066 -0.00066 2.66130 R22 2.65799 0.00001 0.00000 0.00234 0.00234 2.66033 R23 2.63672 0.00000 0.00000 0.00134 0.00134 2.63806 R24 2.05768 0.00000 0.00000 -0.00271 -0.00271 2.05497 R25 2.63887 -0.00001 0.00000 -0.00058 -0.00058 2.63829 R26 2.05479 0.00000 0.00000 0.00007 0.00007 2.05486 R27 2.63649 -0.00001 0.00000 0.00015 0.00015 2.63664 R28 2.05430 0.00000 0.00000 0.00006 0.00006 2.05436 R29 2.63975 -0.00001 0.00000 -0.00062 -0.00062 2.63912 R30 2.05478 0.00000 0.00000 0.00020 0.00020 2.05498 R31 2.05519 0.00000 0.00000 0.00012 0.00012 2.05531 R32 2.07647 -0.00004 0.00000 -0.00068 -0.00068 2.07579 R33 2.07687 -0.00005 0.00000 0.00030 0.00030 2.07717 R34 2.07049 -0.00004 0.00000 -0.00069 -0.00069 2.06980 A1 2.17068 0.00039 0.00000 0.00020 0.00019 2.17087 A2 2.09322 0.00022 0.00000 -0.00057 -0.00058 2.09265 A3 2.01890 -0.00061 0.00000 0.00014 0.00013 2.01903 A4 2.25125 0.00043 0.00000 -0.00393 -0.00452 2.24673 A5 2.03488 0.00027 0.00000 0.00399 0.00340 2.03827 A6 1.99624 -0.00069 0.00000 0.00236 0.00176 1.99800 A7 1.88739 0.00009 0.00000 -0.00202 -0.00251 1.88488 A8 1.92034 -0.00060 0.00000 -0.00450 -0.00458 1.91576 A9 2.02607 0.00044 0.00000 0.00118 0.00113 2.02720 A10 1.88307 -0.00109 0.00000 -0.03456 -0.03463 1.84843 A11 1.82324 0.00081 0.00000 0.03706 0.03710 1.86034 A12 1.91644 0.00029 0.00000 0.00129 0.00137 1.91781 A13 1.93294 0.00029 0.00000 -0.00092 -0.00092 1.93203 A14 1.95250 0.00007 0.00000 0.00097 0.00097 1.95348 A15 1.94423 -0.00060 0.00000 0.00317 0.00317 1.94740 A16 1.87972 -0.00009 0.00000 -0.00063 -0.00063 1.87909 A17 1.86949 0.00012 0.00000 -0.00135 -0.00135 1.86814 A18 1.88147 0.00022 0.00000 -0.00146 -0.00147 1.88000 A19 1.91990 0.00019 0.00000 -0.00281 -0.00282 1.91708 A20 1.97470 0.00002 0.00000 0.00297 0.00293 1.97763 A21 1.87258 -0.00009 0.00000 0.00026 0.00025 1.87283 A22 1.90953 -0.00012 0.00000 -0.01040 -0.01041 1.89912 A23 1.92217 -0.00002 0.00000 0.00591 0.00593 1.92810 A24 1.86367 0.00001 0.00000 0.00481 0.00482 1.86850 A25 1.94302 0.00018 0.00000 -0.00113 -0.00115 1.94187 A26 1.92066 -0.00005 0.00000 -0.00716 -0.00716 1.91350 A27 1.96134 -0.00004 0.00000 0.00873 0.00873 1.97007 A28 1.88172 -0.00006 0.00000 -0.00265 -0.00267 1.87905 A29 1.87994 -0.00006 0.00000 -0.00178 -0.00178 1.87816 A30 1.87397 0.00003 0.00000 0.00384 0.00386 1.87782 A31 1.91104 -0.00008 0.00000 -0.00030 -0.00033 1.91071 A32 1.95803 0.00009 0.00000 0.00586 0.00587 1.96389 A33 1.96229 -0.00005 0.00000 -0.01259 -0.01260 1.94969 A34 1.87421 -0.00002 0.00000 0.00399 0.00397 1.87818 A35 1.87512 0.00004 0.00000 -0.00085 -0.00089 1.87423 A36 1.87924 0.00002 0.00000 0.00437 0.00439 1.88363 A37 2.10213 0.00007 0.00000 0.00368 0.00368 2.10581 A38 2.13574 -0.00003 0.00000 -0.00338 -0.00338 2.13236 A39 2.04531 -0.00003 0.00000 -0.00029 -0.00029 2.04502 A40 2.12297 0.00002 0.00000 -0.00021 -0.00021 2.12275 A41 2.09208 0.00001 0.00000 -0.00030 -0.00030 2.09178 A42 2.06814 -0.00003 0.00000 0.00052 0.00052 2.06865 A43 2.09394 0.00000 0.00000 0.00030 0.00031 2.09425 A44 2.09369 0.00000 0.00000 -0.00111 -0.00111 2.09257 A45 2.09556 0.00000 0.00000 0.00081 0.00081 2.09637 A46 2.08714 0.00000 0.00000 0.00010 0.00010 2.08724 A47 2.09767 0.00000 0.00000 -0.00032 -0.00033 2.09735 A48 2.09837 0.00000 0.00000 0.00023 0.00023 2.09860 A49 2.09511 0.00000 0.00000 0.00009 0.00009 2.09519 A50 2.09560 0.00000 0.00000 0.00061 0.00061 2.09621 A51 2.09247 0.00000 0.00000 -0.00069 -0.00069 2.09178 A52 2.12190 0.00002 0.00000 0.00002 0.00002 2.12192 A53 2.09008 -0.00001 0.00000 0.00215 0.00215 2.09223 A54 2.07120 -0.00001 0.00000 -0.00218 -0.00218 2.06902 A55 1.94476 0.00018 0.00000 -0.00001 -0.00001 1.94475 A56 1.94430 0.00002 0.00000 -0.00030 -0.00030 1.94400 A57 1.94577 -0.00009 0.00000 -0.00104 -0.00104 1.94474 A58 1.85833 -0.00008 0.00000 0.00021 0.00021 1.85854 A59 1.88398 -0.00004 0.00000 0.00110 0.00110 1.88508 A60 1.88292 0.00001 0.00000 0.00014 0.00014 1.88305 D1 3.09623 0.00015 0.00000 0.03393 0.03395 3.13018 D2 0.00107 -0.00009 0.00000 -0.03453 -0.03455 -0.03348 D3 -0.01444 0.00006 0.00000 0.04315 0.04317 0.02873 D4 -3.10960 -0.00018 0.00000 -0.02531 -0.02533 -3.13493 D5 2.14378 -0.00007 0.00000 0.00525 0.00525 2.14903 D6 -2.06682 -0.00004 0.00000 0.00531 0.00531 -2.06151 D7 0.03764 -0.00008 0.00000 0.00457 0.00457 0.04221 D8 -1.02755 0.00003 0.00000 -0.00363 -0.00363 -1.03118 D9 1.04503 0.00005 0.00000 -0.00357 -0.00357 1.04147 D10 -3.13369 0.00002 0.00000 -0.00431 -0.00431 -3.13800 D11 -1.30900 -0.00050 0.00000 0.00000 0.00001 -1.30899 D12 2.92143 0.00109 0.00000 0.04527 0.04527 2.96671 D13 0.73196 0.00086 0.00000 0.04644 0.04644 0.77840 D14 1.78701 -0.00024 0.00000 0.06725 0.06724 1.85425 D15 -0.26574 0.00135 0.00000 0.11252 0.11250 -0.15324 D16 -2.45522 0.00112 0.00000 0.11370 0.11367 -2.34155 D17 0.97349 -0.00047 0.00000 -0.01060 -0.01051 0.96298 D18 3.07067 -0.00034 0.00000 -0.01138 -0.01129 3.05937 D19 -1.10530 -0.00043 0.00000 -0.01036 -0.01027 -1.11557 D20 -1.08194 0.00038 0.00000 0.01444 0.01432 -1.06761 D21 1.01524 0.00051 0.00000 0.01366 0.01354 1.02878 D22 3.12246 0.00042 0.00000 0.01468 0.01456 3.13702 D23 -3.05903 -0.00013 0.00000 -0.01150 -0.01147 -3.07050 D24 -0.96186 0.00000 0.00000 -0.01228 -0.01225 -0.97411 D25 1.14536 -0.00009 0.00000 -0.01126 -0.01123 1.13413 D26 1.04893 -0.00044 0.00000 0.00814 0.00807 1.05699 D27 -1.09248 -0.00043 0.00000 0.02162 0.02156 -1.07092 D28 3.13979 -0.00040 0.00000 0.01383 0.01376 -3.12963 D29 3.12525 0.00049 0.00000 0.03232 0.03237 -3.12556 D30 0.98384 0.00050 0.00000 0.04579 0.04587 1.02971 D31 -1.06707 0.00053 0.00000 0.03801 0.03807 -1.02900 D32 -1.14253 -0.00022 0.00000 0.01226 0.01226 -1.13027 D33 2.99925 -0.00021 0.00000 0.02573 0.02575 3.02499 D34 0.94833 -0.00018 0.00000 0.01795 0.01795 0.96628 D35 -3.09921 -0.00008 0.00000 -0.01308 -0.01310 -3.11231 D36 -1.01395 -0.00007 0.00000 -0.02179 -0.02180 -1.03575 D37 1.07341 -0.00010 0.00000 -0.01610 -0.01613 1.05729 D38 -0.91985 -0.00001 0.00000 -0.01841 -0.01839 -0.93825 D39 1.16541 0.00000 0.00000 -0.02712 -0.02709 1.13831 D40 -3.03042 -0.00003 0.00000 -0.02144 -0.02142 -3.05184 D41 1.12351 -0.00008 0.00000 -0.01527 -0.01528 1.10823 D42 -3.07441 -0.00007 0.00000 -0.02399 -0.02398 -3.09840 D43 -0.98705 -0.00010 0.00000 -0.01830 -0.01831 -1.00536 D44 -2.90700 0.00012 0.00000 0.02397 0.02397 -2.88303 D45 -0.82794 0.00010 0.00000 0.03247 0.03248 -0.79546 D46 1.29326 0.00015 0.00000 0.03327 0.03325 1.32651 D47 1.22902 -0.00005 0.00000 0.03321 0.03322 1.26224 D48 -2.97510 -0.00008 0.00000 0.04171 0.04172 -2.93338 D49 -0.85390 -0.00002 0.00000 0.04251 0.04249 -0.81140 D50 -0.85088 0.00003 0.00000 0.02906 0.02908 -0.82180 D51 1.22818 0.00001 0.00000 0.03756 0.03758 1.26576 D52 -2.93380 0.00006 0.00000 0.03836 0.03835 -2.89544 D53 1.22660 -0.00011 0.00000 -0.03689 -0.03689 1.18971 D54 -1.91444 -0.00010 0.00000 -0.03706 -0.03706 -1.95151 D55 -2.96718 0.00006 0.00000 -0.03677 -0.03677 -3.00395 D56 0.17497 0.00006 0.00000 -0.03694 -0.03694 0.13803 D57 -0.89549 -0.00009 0.00000 -0.04319 -0.04317 -0.93867 D58 2.24665 -0.00008 0.00000 -0.04336 -0.04334 2.20331 D59 -3.13817 0.00000 0.00000 -0.00187 -0.00187 -3.14003 D60 0.00636 0.00001 0.00000 -0.00774 -0.00774 -0.00138 D61 0.00290 0.00000 0.00000 -0.00171 -0.00171 0.00120 D62 -3.13575 0.00001 0.00000 -0.00758 -0.00758 3.13985 D63 3.14032 0.00000 0.00000 0.00188 0.00188 -3.14098 D64 -0.00467 0.00000 0.00000 -0.00008 -0.00008 -0.00475 D65 -0.00073 0.00000 0.00000 0.00171 0.00171 0.00098 D66 3.13745 0.00000 0.00000 -0.00024 -0.00024 3.13721 D67 -0.00269 0.00000 0.00000 0.00011 0.00011 -0.00258 D68 3.14126 0.00000 0.00000 -0.00191 -0.00191 3.13935 D69 3.13600 -0.00001 0.00000 0.00591 0.00591 -3.14127 D70 -0.00323 0.00000 0.00000 0.00389 0.00389 0.00066 D71 0.00022 0.00000 0.00000 0.00154 0.00154 0.00177 D72 -3.13983 0.00000 0.00000 -0.00106 -0.00106 -3.14089 D73 3.13946 0.00000 0.00000 0.00356 0.00356 -3.14017 D74 -0.00060 0.00000 0.00000 0.00096 0.00096 0.00036 D75 0.00190 0.00000 0.00000 -0.00154 -0.00154 0.00037 D76 -3.13895 0.00000 0.00000 -0.00160 -0.00160 -3.14055 D77 -3.14123 0.00000 0.00000 0.00107 0.00107 -3.14016 D78 0.00110 0.00000 0.00000 0.00101 0.00101 0.00211 D79 -0.00164 0.00000 0.00000 -0.00012 -0.00012 -0.00177 D80 -3.13987 0.00000 0.00000 0.00180 0.00180 -3.13807 D81 3.13921 0.00000 0.00000 -0.00006 -0.00006 3.13915 D82 0.00099 0.00000 0.00000 0.00186 0.00186 0.00285 Item Value Threshold Converged? Maximum Force 0.011225 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.190473 0.001800 NO RMS Displacement 0.044564 0.001200 NO Predicted change in Energy=-3.460728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299339 0.712015 0.277924 2 6 0 0.436034 -0.174701 0.960247 3 6 0 1.517845 0.083437 1.993018 4 1 0 2.423492 0.422856 1.460748 5 6 0 1.906441 -1.244762 2.687398 6 1 0 2.203887 -1.998083 1.945545 7 1 0 2.742191 -1.113825 3.380946 8 1 0 1.065400 -1.665446 3.253481 9 14 0 1.123914 1.423812 3.317474 10 6 0 -0.407205 0.916651 4.309479 11 1 0 -0.670258 1.678920 5.051837 12 1 0 -1.262883 0.801450 3.633315 13 1 0 -0.275131 -0.032716 4.841430 14 6 0 0.830501 3.149413 2.576977 15 1 0 0.875734 3.901712 3.373683 16 1 0 1.581720 3.416917 1.825329 17 1 0 -0.157459 3.227078 2.108956 18 6 0 2.639178 1.556134 4.455609 19 6 0 3.855364 2.078123 3.974225 20 6 0 4.981789 2.182859 4.792160 21 6 0 4.918498 1.767607 6.123594 22 6 0 3.725786 1.247342 6.627067 23 6 0 2.604374 1.143720 5.801182 24 1 0 1.686323 0.737702 6.219814 25 1 0 3.666867 0.922274 7.663120 26 1 0 5.793754 1.848469 6.763300 27 1 0 5.907368 2.588370 4.390575 28 1 0 3.931383 2.408365 2.940934 29 6 0 -1.343272 0.344929 -0.740420 30 1 0 -2.322697 0.769961 -0.482169 31 1 0 -1.086745 0.734603 -1.735694 32 1 0 -1.456777 -0.741306 -0.823348 33 1 0 -0.132154 1.779637 0.419166 34 1 0 0.229953 -1.232892 0.774510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338882 0.000000 3 C 2.576590 1.517750 0.000000 4 H 2.982700 2.134845 1.103953 0.000000 5 C 3.807888 2.508022 1.548316 2.133767 0.000000 6 H 4.048671 2.724121 2.192176 2.478750 1.098322 7 H 4.713104 3.472765 2.204270 2.479943 1.093907 8 H 4.045835 2.806661 2.202741 3.069089 1.097623 9 Si 3.430915 2.930007 1.925090 2.477548 2.851426 10 C 4.038187 3.622079 3.125069 4.046226 3.557501 11 H 4.884950 4.626111 4.085308 4.903561 4.558275 12 H 3.492143 3.314285 3.307350 4.295665 3.889262 13 H 4.623938 3.948354 3.367745 4.349611 3.296690 14 C 3.535972 3.717412 3.195882 3.349283 4.525330 15 H 4.597683 4.757641 4.110689 4.261140 5.293348 16 H 3.639964 3.867904 3.338306 3.131437 4.751827 17 H 3.114217 3.639212 3.564065 3.865895 4.958995 18 C 5.176918 4.479641 3.080679 3.209366 3.392417 19 C 5.726295 5.084397 3.656220 3.332826 4.061500 20 C 7.101551 6.395743 4.923584 4.554207 5.063238 21 C 7.906451 7.108108 5.609148 5.456697 5.473052 22 C 7.536566 6.705037 5.263468 5.391344 5.004157 23 C 6.254942 5.465764 4.099617 4.403604 3.985926 24 H 6.264949 5.482586 4.280451 4.826102 4.056671 25 H 8.385471 7.521312 6.121438 6.345456 5.705520 26 H 8.970921 8.153146 6.644872 6.442678 6.425905 27 H 7.678400 7.024045 5.593826 5.040906 5.796648 28 H 5.279037 4.776276 3.482671 2.899471 4.184496 29 C 1.503852 2.515594 3.965608 4.363453 4.983742 30 H 2.162192 3.253237 4.620349 5.140206 5.656047 31 H 2.162215 3.227041 4.594692 4.757751 5.695682 32 H 2.159769 2.661764 4.178575 4.650683 4.887744 33 H 1.089824 2.105954 2.841936 3.075236 4.295083 34 H 2.075912 1.093954 2.208200 2.832673 2.543599 6 7 8 9 10 6 H 0.000000 7 H 1.769763 0.000000 8 H 1.765643 1.769791 0.000000 9 Si 3.841601 3.010390 3.090475 0.000000 10 C 4.571833 3.860531 3.154509 1.893571 0.000000 11 H 5.606256 4.715518 4.175091 2.508416 1.096059 12 H 4.764918 4.446637 3.413320 2.486743 1.096656 13 H 4.288863 3.522221 2.642804 2.530067 1.096227 14 C 5.364850 4.740899 4.867824 1.900560 3.085240 15 H 6.213787 5.351572 5.571685 2.490932 3.381158 16 H 5.451951 4.928921 5.304396 2.531512 4.046993 17 H 5.736285 5.373022 5.171278 2.520754 3.200429 18 C 4.372912 2.879964 3.781596 1.899706 3.116206 19 C 4.843384 3.432151 4.724159 2.884486 4.430677 20 C 5.770636 4.227937 5.702201 4.199292 5.556754 21 C 6.245449 4.534433 5.905063 4.731952 5.690189 22 C 5.896237 4.132779 5.190671 4.213583 4.749966 23 C 4.989715 3.312558 4.092754 2.904998 3.368433 24 H 5.101154 3.549955 3.867790 3.034901 2.839764 25 H 6.584790 4.830914 5.736623 5.059919 5.276836 26 H 7.133994 5.433925 6.857387 5.819059 6.733603 27 H 6.381967 4.974329 6.544661 5.038767 6.532614 28 H 4.836510 3.743476 4.990739 2.998834 4.787637 29 C 5.028563 5.983696 5.078834 4.870062 5.167646 30 H 5.834880 6.642695 5.600490 5.171454 5.162414 31 H 5.643346 6.652627 5.940020 5.558465 6.085971 32 H 4.758857 5.953670 4.882207 5.337988 5.495120 33 H 4.696604 5.040449 4.619099 3.178759 3.994363 34 H 2.419351 3.622020 2.651485 3.784694 4.185990 11 12 13 14 15 11 H 0.000000 12 H 1.770131 0.000000 13 H 1.769207 1.769472 0.000000 14 C 3.246470 3.318288 4.059078 0.000000 15 H 3.185451 3.775276 4.354135 1.096695 0.000000 16 H 4.301441 4.266291 4.944160 1.095838 1.769418 17 H 3.364566 3.070716 4.255175 1.095966 1.766961 18 C 3.364957 4.058546 3.341631 3.055995 3.127624 19 C 4.669247 5.286072 4.718969 3.499966 3.544619 20 C 5.680408 6.499780 5.704946 4.803588 4.671854 21 C 5.691285 6.733827 5.644368 5.585661 5.334825 22 C 4.689649 5.835082 4.564469 5.329520 5.074740 23 C 3.401643 4.446625 3.255253 4.191053 4.060476 24 H 2.793481 3.923246 2.518092 4.451859 4.332260 25 H 5.118785 6.368387 4.940980 6.234900 5.921718 26 H 6.688894 7.790326 6.638057 6.622057 6.316029 27 H 6.673046 7.428259 6.730279 5.420193 5.298706 28 H 5.114988 5.481055 5.221639 3.208907 3.428461 29 C 5.981866 4.398230 5.695664 4.857524 5.873715 30 H 5.846536 4.249871 5.759994 4.996281 5.908080 31 H 6.865550 5.372314 6.671286 5.301535 6.323578 32 H 6.402648 4.720120 5.829931 5.650800 6.679318 33 H 4.664906 3.544876 4.781368 2.731142 3.774680 34 H 5.252100 3.813118 4.270289 4.776415 5.791104 16 17 18 19 20 16 H 0.000000 17 H 1.772351 0.000000 18 C 3.391032 4.014973 0.000000 19 C 3.402878 4.571879 1.408300 0.000000 20 C 4.678189 5.890828 2.448240 1.396002 0.000000 21 C 5.685895 6.634208 2.832348 2.417946 1.396123 22 C 5.688652 6.277919 2.447713 2.782904 2.412389 23 C 4.692616 5.059707 1.407787 2.403301 2.783889 24 H 5.147877 5.147395 2.165684 3.397667 3.871276 25 H 6.682132 7.126453 3.427251 3.870332 3.400075 26 H 6.677186 7.679871 3.919470 3.404267 2.157892 27 H 5.096883 6.511211 3.427945 2.155092 1.087385 28 H 2.789743 4.252188 2.165717 1.087442 2.140384 29 C 4.957394 4.222780 6.657750 7.228945 8.601966 30 H 5.251228 4.176075 7.044141 7.729112 9.119778 31 H 5.195806 4.675183 7.272527 7.670245 9.029808 32 H 5.791267 5.102421 7.065583 7.693161 9.029939 33 H 2.755965 2.225110 4.901337 5.350499 6.740777 34 H 4.955019 4.671420 5.208985 5.860426 7.098508 21 22 23 24 25 21 C 0.000000 22 C 1.395250 0.000000 23 C 2.418337 1.396563 0.000000 24 H 3.393659 2.141261 1.087622 0.000000 25 H 2.156689 1.087450 2.155167 2.457591 0.000000 26 H 1.087122 2.157870 3.405067 4.289542 2.488205 27 H 2.157515 3.399934 3.871252 4.958660 4.301776 28 H 3.393272 3.870119 3.397249 4.310739 4.957568 29 C 9.399386 8.988301 7.682091 7.601156 9.800729 30 H 9.852224 9.346297 7.993511 7.809601 10.111568 31 H 9.944771 9.662253 8.402157 8.424965 10.534218 32 H 9.756986 9.290982 7.995665 7.853195 10.051834 33 H 7.619038 7.328374 6.071167 6.167658 8.224506 34 H 7.719984 7.254297 6.045957 5.971230 7.994377 26 27 28 29 30 26 H 0.000000 27 H 2.488008 0.000000 28 H 4.288636 2.457312 0.000000 29 C 10.464396 9.161436 6.755154 0.000000 30 H 10.933287 9.735719 7.315430 1.098462 0.000000 31 H 10.991581 9.480783 7.060732 1.099193 1.760725 32 H 10.808994 9.617815 7.288519 1.095293 1.774866 33 H 8.681541 7.273374 4.823582 2.206770 2.574942 34 H 8.735918 7.740221 5.626076 2.694358 3.479466 31 32 33 34 31 H 0.000000 32 H 1.774150 0.000000 33 H 2.578132 3.107028 0.000000 34 H 3.450486 2.374839 3.054950 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571763 0.3022303 0.2991487 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8492198285 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.012070 0.005416 -0.005290 Rot= 0.999999 -0.000786 0.000261 -0.001053 Ang= -0.15 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937565352 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002055200 -0.000391653 -0.001509441 2 6 -0.004100105 0.000515393 0.002622333 3 6 0.003087337 -0.001905916 -0.001546578 4 1 -0.000836858 0.002030840 0.000823084 5 6 -0.000540010 -0.000510047 -0.000458727 6 1 0.000002348 0.000177944 0.000154281 7 1 0.000200016 0.000262195 0.000122423 8 1 0.000048677 0.000324033 -0.000176609 9 14 0.000373277 0.000463884 0.000157787 10 6 0.000119661 0.000039073 -0.000159989 11 1 -0.000020809 0.000223953 0.000170254 12 1 0.000235214 -0.000210711 0.000382629 13 1 0.000091027 0.000031234 -0.000448246 14 6 -0.001036891 -0.000920528 0.000340207 15 1 0.000236429 -0.000013552 -0.000121196 16 1 0.000219446 0.000204767 -0.000056029 17 1 0.000511018 0.000078785 -0.000282823 18 6 -0.000747230 -0.000693177 0.001082131 19 6 0.000229869 -0.000642947 0.000942558 20 6 -0.000402515 0.000025590 -0.000552555 21 6 0.000143072 -0.000111907 0.000094485 22 6 0.000087540 0.000073918 0.000090886 23 6 -0.000025237 0.000492033 -0.000494430 24 1 -0.000111001 -0.000063854 -0.000364805 25 1 0.000087230 0.000036343 -0.000053312 26 1 -0.000041725 0.000026940 0.000022772 27 1 -0.000005851 0.000040014 0.000105829 28 1 0.000044116 0.000575529 -0.000883865 29 6 0.000540249 0.000323380 -0.000009122 30 1 -0.000179315 -0.000009290 0.000021221 31 1 -0.000126574 -0.000041008 0.000095468 32 1 -0.000103959 -0.000170296 -0.000041037 33 1 -0.000061924 -0.000275769 0.000173395 34 1 0.000028276 0.000014807 -0.000242976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100105 RMS 0.000784627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001737239 RMS 0.000316053 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-04 DEPred=-3.46D-04 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 6.2029D-01 8.2094D-01 Trust test= 8.55D-01 RLast= 2.74D-01 DXMaxT set to 6.20D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00076 0.00128 0.00168 0.00229 Eigenvalues --- 0.00312 0.00892 0.01021 0.01168 0.01994 Eigenvalues --- 0.02044 0.02118 0.02140 0.02219 0.02397 Eigenvalues --- 0.02453 0.02521 0.02649 0.02739 0.02896 Eigenvalues --- 0.03203 0.03408 0.03748 0.03808 0.04310 Eigenvalues --- 0.04629 0.05016 0.05160 0.05229 0.05422 Eigenvalues --- 0.06937 0.07098 0.08255 0.08925 0.10029 Eigenvalues --- 0.11601 0.11872 0.12203 0.12305 0.12530 Eigenvalues --- 0.13124 0.13287 0.13332 0.13969 0.14468 Eigenvalues --- 0.14635 0.14692 0.15223 0.15376 0.15741 Eigenvalues --- 0.15921 0.16018 0.16078 0.16258 0.16647 Eigenvalues --- 0.17045 0.18009 0.18782 0.18784 0.19579 Eigenvalues --- 0.19801 0.21435 0.21888 0.22294 0.24246 Eigenvalues --- 0.27883 0.31577 0.32121 0.32780 0.33445 Eigenvalues --- 0.33672 0.33746 0.33802 0.33911 0.33970 Eigenvalues --- 0.34021 0.34087 0.34167 0.34236 0.34362 Eigenvalues --- 0.34559 0.35030 0.35137 0.35143 0.35157 Eigenvalues --- 0.35347 0.35400 0.36048 0.37831 0.41239 Eigenvalues --- 0.41843 0.45971 0.47007 0.50752 0.58145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.89332054D-04 EMin= 1.36628022D-05 Quartic linear search produced a step of -0.17035. Iteration 1 RMS(Cart)= 0.11332682 RMS(Int)= 0.00440092 Iteration 2 RMS(Cart)= 0.00719000 RMS(Int)= 0.00015375 Iteration 3 RMS(Cart)= 0.00002690 RMS(Int)= 0.00015307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015307 Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00001397 Iteration 2 RMS(Cart)= 0.00001628 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00001776 Iteration 4 RMS(Cart)= 0.00000598 RMS(Int)= 0.00001941 Iteration 5 RMS(Cart)= 0.00000363 RMS(Int)= 0.00002049 Iteration 6 RMS(Cart)= 0.00000220 RMS(Int)= 0.00002118 Iteration 7 RMS(Cart)= 0.00000133 RMS(Int)= 0.00002160 Iteration 8 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53012 -0.00089 -0.00330 0.01248 0.00918 2.53930 R2 2.84187 -0.00016 -0.00029 -0.00294 -0.00323 2.83864 R3 2.05947 -0.00026 -0.00034 -0.00054 -0.00088 2.05859 R4 2.86813 0.00064 0.00019 0.01279 0.01298 2.88111 R5 2.06727 0.00002 0.00001 0.00092 0.00092 2.06820 R6 2.08617 -0.00046 -0.00014 -0.01041 -0.01055 2.07562 R7 2.92589 -0.00044 -0.00009 -0.00549 -0.00559 2.92031 R8 3.63789 -0.00028 0.00023 -0.00341 -0.00317 3.63472 R9 2.07553 -0.00023 -0.00011 -0.00401 -0.00413 2.07140 R10 2.06718 0.00026 0.00010 0.00396 0.00406 2.07125 R11 2.07421 -0.00024 -0.00015 -0.00230 -0.00245 2.07176 R12 3.57833 -0.00040 -0.00037 -0.01260 -0.01296 3.56537 R13 3.59154 -0.00053 -0.00049 -0.02277 -0.02326 3.56828 R14 3.58992 -0.00061 -0.00037 -0.01360 -0.01397 3.57596 R15 2.07125 0.00028 0.00009 0.00276 0.00285 2.07410 R16 2.07238 -0.00040 -0.00025 -0.00461 -0.00486 2.06752 R17 2.07157 -0.00024 -0.00006 -0.00100 -0.00106 2.07051 R18 2.07245 -0.00009 0.00000 -0.00011 -0.00012 2.07234 R19 2.07083 0.00025 0.00021 0.00780 0.00801 2.07884 R20 2.07108 -0.00034 -0.00026 -0.00455 -0.00482 2.06626 R21 2.66130 0.00002 0.00011 0.00377 0.00392 2.66522 R22 2.66033 -0.00093 -0.00040 -0.01053 -0.01091 2.64942 R23 2.63806 -0.00048 -0.00023 -0.00546 -0.00566 2.63240 R24 2.05497 0.00102 0.00046 0.01103 0.01149 2.06646 R25 2.63829 0.00011 0.00010 0.00272 0.00280 2.64109 R26 2.05486 -0.00003 -0.00001 -0.00058 -0.00059 2.05427 R27 2.63664 0.00002 -0.00003 0.00004 -0.00002 2.63662 R28 2.05436 -0.00002 -0.00001 -0.00055 -0.00056 2.05380 R29 2.63912 0.00021 0.00011 0.00322 0.00331 2.64243 R30 2.05498 -0.00007 -0.00003 -0.00069 -0.00073 2.05426 R31 2.05531 -0.00002 -0.00002 0.00117 0.00115 2.05646 R32 2.07579 0.00016 0.00012 0.00237 0.00248 2.07828 R33 2.07717 -0.00013 -0.00005 -0.00275 -0.00280 2.07437 R34 2.06980 0.00018 0.00012 0.00355 0.00367 2.07347 A1 2.17087 0.00022 -0.00003 0.00882 0.00878 2.17965 A2 2.09265 -0.00024 0.00010 -0.00630 -0.00620 2.08644 A3 2.01903 0.00002 -0.00002 -0.00232 -0.00235 2.01668 A4 2.24673 -0.00039 0.00077 -0.01473 -0.01392 2.23281 A5 2.03827 0.00006 -0.00058 0.00603 0.00549 2.04377 A6 1.99800 0.00035 -0.00030 0.00887 0.00861 2.00661 A7 1.88488 0.00041 0.00043 0.03917 0.03955 1.92443 A8 1.91576 0.00002 0.00078 -0.02626 -0.02578 1.88998 A9 2.02720 -0.00046 -0.00019 -0.00862 -0.00964 2.01756 A10 1.84843 0.00057 0.00590 -0.01797 -0.01155 1.83688 A11 1.86034 -0.00068 -0.00632 0.02917 0.02257 1.88291 A12 1.91781 0.00023 -0.00023 -0.01348 -0.01422 1.90359 A13 1.93203 0.00015 0.00016 0.00504 0.00522 1.93725 A14 1.95348 -0.00028 -0.00017 -0.00641 -0.00663 1.94685 A15 1.94740 -0.00035 -0.00054 -0.01744 -0.01802 1.92938 A16 1.87909 0.00010 0.00011 0.00227 0.00239 1.88148 A17 1.86814 0.00016 0.00023 0.00974 0.01000 1.87814 A18 1.88000 0.00026 0.00025 0.00819 0.00833 1.88833 A19 1.91708 0.00010 0.00048 -0.00033 -0.00012 1.91697 A20 1.97763 -0.00047 -0.00050 -0.00076 -0.00143 1.97620 A21 1.87283 0.00023 -0.00004 -0.00260 -0.00274 1.87009 A22 1.89912 0.00034 0.00177 0.02860 0.03037 1.92949 A23 1.92810 -0.00041 -0.00101 -0.02371 -0.02470 1.90340 A24 1.86850 0.00019 -0.00082 -0.00298 -0.00360 1.86490 A25 1.94187 -0.00001 0.00020 0.01131 0.01121 1.95308 A26 1.91350 0.00035 0.00122 0.03046 0.03147 1.94497 A27 1.97007 -0.00042 -0.00149 -0.03895 -0.04029 1.92978 A28 1.87905 -0.00003 0.00046 0.00472 0.00457 1.88362 A29 1.87816 0.00026 0.00030 0.01121 0.01157 1.88973 A30 1.87782 -0.00013 -0.00066 -0.01831 -0.01873 1.85910 A31 1.91071 0.00001 0.00006 0.00055 0.00014 1.91085 A32 1.96389 -0.00005 -0.00100 -0.01631 -0.01734 1.94656 A33 1.94969 0.00040 0.00215 0.04147 0.04339 1.99308 A34 1.87818 -0.00017 -0.00068 -0.02372 -0.02466 1.85352 A35 1.87423 0.00005 0.00015 0.00886 0.00842 1.88265 A36 1.88363 -0.00025 -0.00075 -0.01213 -0.01271 1.87092 A37 2.10581 -0.00047 -0.00063 -0.01901 -0.01978 2.08602 A38 2.13236 0.00025 0.00058 0.01785 0.01827 2.15063 A39 2.04502 0.00022 0.00005 0.00118 0.00124 2.04626 A40 2.12275 0.00001 0.00004 0.00126 0.00123 2.12398 A41 2.09178 0.00005 0.00005 0.00014 -0.00005 2.09172 A42 2.06865 -0.00006 -0.00009 -0.00131 -0.00163 2.06702 A43 2.09425 -0.00005 -0.00005 -0.00187 -0.00187 2.09237 A44 2.09257 0.00011 0.00019 0.00857 0.00871 2.10128 A45 2.09637 -0.00006 -0.00014 -0.00670 -0.00688 2.08949 A46 2.08724 -0.00008 -0.00002 0.00000 -0.00002 2.08721 A47 2.09735 0.00007 0.00006 0.00109 0.00114 2.09849 A48 2.09860 0.00001 -0.00004 -0.00109 -0.00113 2.09747 A49 2.09519 -0.00006 -0.00001 -0.00060 -0.00062 2.09457 A50 2.09621 -0.00006 -0.00010 -0.00439 -0.00449 2.09172 A51 2.09178 0.00012 0.00012 0.00500 0.00512 2.09690 A52 2.12192 -0.00005 0.00000 0.00004 0.00005 2.12197 A53 2.09223 -0.00035 -0.00037 -0.01540 -0.01583 2.07640 A54 2.06902 0.00040 0.00037 0.01543 0.01574 2.08476 A55 1.94475 0.00002 0.00000 0.00013 0.00013 1.94488 A56 1.94400 0.00012 0.00005 0.00625 0.00628 1.95028 A57 1.94474 0.00008 0.00018 0.00456 0.00472 1.94945 A58 1.85854 -0.00007 -0.00004 -0.00270 -0.00274 1.85580 A59 1.88508 -0.00011 -0.00019 -0.00946 -0.00965 1.87543 A60 1.88305 -0.00006 -0.00002 0.00047 0.00042 1.88347 D1 3.13018 -0.00054 -0.00578 0.01342 0.00757 3.13775 D2 -0.03348 0.00045 0.00589 0.02419 0.03013 -0.00335 D3 0.02873 -0.00062 -0.00735 0.00702 -0.00038 0.02835 D4 -3.13493 0.00038 0.00431 0.01780 0.02218 -3.11276 D5 2.14903 -0.00007 -0.00089 -0.05089 -0.05179 2.09724 D6 -2.06151 -0.00007 -0.00090 -0.05006 -0.05098 -2.11250 D7 0.04221 -0.00001 -0.00078 -0.04204 -0.04281 -0.00060 D8 -1.03118 -0.00001 0.00062 -0.04483 -0.04421 -1.07539 D9 1.04147 0.00000 0.00061 -0.04401 -0.04341 0.99806 D10 -3.13800 0.00006 0.00073 -0.03599 -0.03523 3.10995 D11 -1.30899 0.00174 0.00000 0.00000 -0.00001 -1.30900 D12 2.96671 0.00082 -0.00771 0.01365 0.00631 2.97301 D13 0.77840 0.00086 -0.00791 0.06138 0.05359 0.83199 D14 1.85425 0.00076 -0.01145 -0.01055 -0.02214 1.83211 D15 -0.15324 -0.00015 -0.01917 0.00310 -0.01582 -0.16906 D16 -2.34155 -0.00011 -0.01936 0.05083 0.03147 -2.31008 D17 0.96298 0.00043 0.00179 0.03661 0.03830 1.00128 D18 3.05937 0.00046 0.00192 0.03865 0.04045 3.09982 D19 -1.11557 0.00036 0.00175 0.03240 0.03409 -1.08148 D20 -1.06761 -0.00037 -0.00244 0.01345 0.01095 -1.05666 D21 1.02878 -0.00034 -0.00231 0.01548 0.01310 1.04188 D22 3.13702 -0.00044 -0.00248 0.00923 0.00674 -3.13942 D23 -3.07050 0.00001 0.00195 -0.00460 -0.00251 -3.07301 D24 -0.97411 0.00004 0.00209 -0.00256 -0.00036 -0.97447 D25 1.13413 -0.00006 0.00191 -0.00881 -0.00672 1.12742 D26 1.05699 0.00019 -0.00137 0.00110 -0.00025 1.05675 D27 -1.07092 0.00001 -0.00367 -0.03505 -0.03861 -1.10954 D28 -3.12963 -0.00010 -0.00234 -0.02923 -0.03157 3.12198 D29 -3.12556 -0.00008 -0.00551 0.06752 0.06197 -3.06359 D30 1.02971 -0.00027 -0.00781 0.03136 0.02360 1.05331 D31 -1.02900 -0.00038 -0.00648 0.03718 0.03064 -0.99836 D32 -1.13027 0.00034 -0.00209 0.05537 0.05322 -1.07705 D33 3.02499 0.00015 -0.00439 0.01922 0.01486 3.03985 D34 0.96628 0.00004 -0.00306 0.02503 0.02190 0.98818 D35 -3.11231 0.00006 0.00223 0.02691 0.02894 -3.08336 D36 -1.03575 0.00023 0.00371 0.05938 0.06329 -0.97246 D37 1.05729 0.00004 0.00275 0.03176 0.03443 1.09172 D38 -0.93825 -0.00023 0.00313 0.04498 0.04808 -0.89017 D39 1.13831 -0.00006 0.00462 0.07745 0.08242 1.22074 D40 -3.05184 -0.00025 0.00365 0.04983 0.05357 -2.99827 D41 1.10823 -0.00004 0.00260 0.04475 0.04707 1.15529 D42 -3.09840 0.00013 0.00409 0.07722 0.08141 -3.01699 D43 -1.00536 -0.00006 0.00312 0.04960 0.05255 -0.95281 D44 -2.88303 0.00009 -0.00408 -0.05575 -0.05971 -2.94274 D45 -0.79546 -0.00015 -0.00553 -0.09572 -0.10109 -0.89655 D46 1.32651 -0.00022 -0.00566 -0.09295 -0.09876 1.22775 D47 1.26224 0.00003 -0.00566 -0.07563 -0.08122 1.18102 D48 -2.93338 -0.00021 -0.00711 -0.11559 -0.12260 -3.05599 D49 -0.81140 -0.00028 -0.00724 -0.11282 -0.12028 -0.93168 D50 -0.82180 0.00022 -0.00495 -0.06134 -0.06623 -0.88804 D51 1.26576 -0.00001 -0.00640 -0.10130 -0.10762 1.15815 D52 -2.89544 -0.00009 -0.00653 -0.09853 -0.10529 -3.00073 D53 1.18971 -0.00011 0.00628 -0.16796 -0.16173 1.02798 D54 -1.95151 -0.00015 0.00631 -0.19441 -0.18816 -2.13966 D55 -3.00395 -0.00008 0.00626 -0.18349 -0.17723 3.10201 D56 0.13803 -0.00012 0.00629 -0.20995 -0.20366 -0.06563 D57 -0.93867 0.00021 0.00735 -0.16395 -0.15653 -1.09520 D58 2.20331 0.00017 0.00738 -0.19040 -0.18296 2.02035 D59 -3.14003 -0.00002 0.00032 -0.02216 -0.02162 3.12153 D60 -0.00138 0.00012 0.00132 0.01304 0.01458 0.01320 D61 0.00120 0.00001 0.00029 0.00301 0.00325 0.00445 D62 3.13985 0.00016 0.00129 0.03821 0.03945 -3.10389 D63 -3.14098 0.00001 -0.00032 0.02101 0.02100 -3.11999 D64 -0.00475 0.00007 0.00001 0.03765 0.03777 0.03302 D65 0.00098 -0.00003 -0.00029 -0.00457 -0.00487 -0.00389 D66 3.13721 0.00004 0.00004 0.01207 0.01191 -3.13407 D67 -0.00258 0.00002 -0.00002 0.00100 0.00104 -0.00154 D68 3.13935 0.00006 0.00033 0.01040 0.01077 -3.13306 D69 -3.14127 -0.00012 -0.00101 -0.03375 -0.03466 3.10725 D70 0.00066 -0.00008 -0.00066 -0.02436 -0.02493 -0.02427 D71 0.00177 -0.00004 -0.00026 -0.00357 -0.00384 -0.00207 D72 -3.14089 0.00002 0.00018 0.00356 0.00370 -3.13719 D73 -3.14017 -0.00008 -0.00061 -0.01298 -0.01350 3.12952 D74 0.00036 -0.00003 -0.00016 -0.00585 -0.00596 -0.00560 D75 0.00037 0.00003 0.00026 0.00204 0.00226 0.00262 D76 -3.14055 0.00002 0.00027 0.00019 0.00044 -3.14012 D77 -3.14016 -0.00003 -0.00018 -0.00510 -0.00529 3.13774 D78 0.00211 -0.00004 -0.00017 -0.00695 -0.00711 -0.00500 D79 -0.00177 0.00001 0.00002 0.00213 0.00220 0.00044 D80 -3.13807 -0.00006 -0.00031 -0.01421 -0.01456 3.13056 D81 3.13915 0.00002 0.00001 0.00397 0.00403 -3.14001 D82 0.00285 -0.00005 -0.00032 -0.01237 -0.01274 -0.00988 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.581315 0.001800 NO RMS Displacement 0.113976 0.001200 NO Predicted change in Energy=-2.784168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289320 0.736467 0.262294 2 6 0 0.448682 -0.158391 0.940689 3 6 0 1.546871 0.114566 1.962422 4 1 0 2.462072 0.450602 1.456551 5 6 0 1.923851 -1.223106 2.638187 6 1 0 2.243123 -1.962494 1.894620 7 1 0 2.742162 -1.094889 3.356008 8 1 0 1.062249 -1.640592 3.172305 9 14 0 1.115285 1.405396 3.321465 10 6 0 -0.373093 0.812525 4.317915 11 1 0 -0.685629 1.552035 5.066312 12 1 0 -1.230626 0.605207 3.670860 13 1 0 -0.140635 -0.124130 4.836691 14 6 0 0.805286 3.136155 2.633086 15 1 0 0.767490 3.856844 3.458788 16 1 0 1.626220 3.463006 1.977799 17 1 0 -0.122036 3.231707 2.061680 18 6 0 2.615628 1.531569 4.467724 19 6 0 3.865848 1.911282 3.936758 20 6 0 4.994388 2.041297 4.742956 21 6 0 4.901864 1.794496 6.115484 22 6 0 3.675851 1.421530 6.667283 23 6 0 2.550047 1.293626 5.847839 24 1 0 1.600720 0.992176 6.286188 25 1 0 3.598809 1.229892 7.734547 26 1 0 5.777805 1.898197 6.750439 27 1 0 5.945970 2.342967 4.312595 28 1 0 3.957483 2.141733 2.871730 29 6 0 -1.355795 0.389425 -0.737018 30 1 0 -2.334765 0.789537 -0.435297 31 1 0 -1.140191 0.814334 -1.725923 32 1 0 -1.465423 -0.696169 -0.852727 33 1 0 -0.106419 1.801028 0.403581 34 1 0 0.250098 -1.217201 0.747580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343740 0.000000 3 C 2.578525 1.524619 0.000000 4 H 3.012993 2.165808 1.098370 0.000000 5 C 3.792482 2.488220 1.545360 2.118311 0.000000 6 H 4.045015 2.717497 2.191699 2.462290 1.096139 7 H 4.702639 3.459891 2.198542 2.464737 1.096057 8 H 3.993158 2.748362 2.186151 3.045719 1.096328 9 Si 3.432041 2.925386 1.923410 2.490657 2.833667 10 C 4.057199 3.608829 3.117973 4.044323 3.498747 11 H 4.888845 4.607927 4.084668 4.914423 4.517365 12 H 3.538588 3.294995 3.297572 4.308490 3.789442 13 H 4.657021 3.940470 3.341568 4.304619 3.209871 14 C 3.546452 3.720943 3.182725 3.367696 4.500486 15 H 4.590334 4.750218 4.105020 4.299191 5.274130 16 H 3.747834 3.946734 3.349415 3.169373 4.741765 17 H 3.080908 3.615952 3.537184 3.844261 4.935926 18 C 5.172673 4.471196 3.070290 3.203003 3.378460 19 C 5.669858 4.993696 3.536077 3.202436 3.909223 20 C 7.049574 6.321338 4.830015 4.443354 4.951220 21 C 7.894786 7.100923 5.596970 5.428102 5.483254 22 C 7.564111 6.760522 5.326954 5.437618 5.128082 23 C 6.290528 5.532107 4.182465 4.472342 4.126491 24 H 6.318619 5.587966 4.412262 4.935648 4.280164 25 H 8.437748 7.616242 6.226704 6.427496 5.898777 26 H 8.958551 8.147533 6.633796 6.412087 6.442523 27 H 7.606880 6.917132 5.462706 4.886264 5.630094 28 H 5.178732 4.618569 3.278307 2.664378 3.938571 29 C 1.502143 2.524073 3.973411 4.403589 4.974771 30 H 2.161781 3.246457 4.612129 5.167554 5.624308 31 H 2.164036 3.252926 4.616693 4.820450 5.708324 32 H 2.163085 2.677563 4.201936 4.698198 4.894009 33 H 1.089360 2.106169 2.829754 3.086996 4.273271 34 H 2.084057 1.094443 2.220600 2.859551 2.525050 6 7 8 9 10 6 H 0.000000 7 H 1.771280 0.000000 8 H 1.769340 1.775851 0.000000 9 Si 3.827609 2.983178 3.050099 0.000000 10 C 4.518592 3.777341 3.064378 1.886711 0.000000 11 H 5.566789 4.656297 4.103073 2.511830 1.097566 12 H 4.670659 4.332725 3.247991 2.503134 1.094087 13 H 4.209236 3.383093 2.552796 2.492528 1.095668 14 C 5.348732 4.709123 4.813948 1.888251 3.102657 15 H 6.203935 5.331937 5.512781 2.479801 3.362574 16 H 5.461093 4.890725 5.271775 2.510029 4.061827 17 H 5.709782 5.347742 5.135690 2.540360 3.317539 18 C 4.355238 2.854856 3.762140 1.892316 3.077648 19 C 4.670086 3.261441 4.589156 2.863582 4.395585 20 C 5.631414 4.102659 5.611147 4.180007 5.522716 21 C 6.244964 4.541758 5.933361 4.721878 5.658683 22 C 6.023508 4.262474 5.331264 4.213225 4.720631 23 C 5.130737 3.457041 4.240479 2.907508 3.334198 24 H 5.331850 3.774213 4.113112 3.032488 2.793262 25 H 6.792199 5.030910 5.957170 5.066951 5.255814 26 H 7.139880 5.449389 6.896559 5.808598 6.702939 27 H 6.172088 4.795653 6.404665 5.019651 6.501756 28 H 4.553949 3.491024 4.772704 2.970277 4.755222 29 C 5.040760 5.979072 5.025009 4.858983 5.166921 30 H 5.827456 6.610616 5.519060 5.137644 5.142150 31 H 5.680310 6.674115 5.905086 5.559914 6.092324 32 H 4.785897 5.964579 4.845817 5.338587 5.495897 33 H 4.680560 5.021710 4.569066 3.187966 4.046018 34 H 2.417294 3.609604 2.591938 3.775109 4.153968 11 12 13 14 15 11 H 0.000000 12 H 1.772228 0.000000 13 H 1.777434 1.754759 0.000000 14 C 3.263871 3.409928 4.047234 0.000000 15 H 3.163517 3.822379 4.309462 1.096633 0.000000 16 H 4.305272 4.381214 4.915545 1.100075 1.756659 17 H 3.488087 3.273673 4.354616 1.093417 1.770300 18 C 3.355149 4.035692 3.236427 3.036105 3.136952 19 C 4.703286 5.267882 4.583087 3.544984 3.689646 20 C 5.710214 6.477851 5.573717 4.816518 4.776187 21 C 5.690311 6.708058 5.544658 5.541579 5.329575 22 C 4.647865 5.806760 4.506184 5.239735 4.968275 23 C 3.338737 4.416634 3.205031 4.095576 3.931306 24 H 2.651214 3.873785 2.525766 4.309816 4.110327 25 H 5.057635 6.342495 4.920812 6.120663 5.761889 26 H 6.688205 7.763616 6.540654 6.573513 6.306704 27 H 6.720995 7.411826 6.588475 5.465943 5.462368 28 H 5.169375 5.469552 5.078364 3.313937 3.669100 29 C 5.956461 4.414931 5.727704 4.855142 5.842613 30 H 5.793855 4.256010 5.782980 4.978103 5.847756 31 H 6.847283 5.401590 6.704307 5.308172 6.306928 32 H 6.379462 4.712913 5.869564 5.656300 6.656199 33 H 4.705161 3.656356 4.833205 2.753990 3.784757 34 H 5.214950 3.749571 4.250684 4.776514 5.776182 16 17 18 19 20 16 H 0.000000 17 H 1.765483 0.000000 18 C 3.302893 4.021731 0.000000 19 C 3.355786 4.600289 1.410375 0.000000 20 C 4.583875 5.897806 2.448281 1.393005 0.000000 21 C 5.534818 6.613507 2.830392 2.415330 1.397607 22 C 5.509979 6.237970 2.444226 2.780598 2.413646 23 C 4.531763 5.023066 1.402011 2.401054 2.784705 24 H 4.966676 5.082308 2.151231 3.390484 3.872881 25 H 6.482134 7.073427 3.424878 3.867662 3.399358 26 H 6.516316 7.653158 3.917214 3.401845 2.159677 27 H 5.036468 6.532777 3.431270 2.157432 1.087071 28 H 2.824830 4.299616 2.172573 1.093521 2.141669 29 C 5.070458 4.175337 6.645753 7.171177 8.548897 30 H 5.353491 4.134641 7.006898 7.669470 9.060778 31 H 5.327855 4.607197 7.278864 7.637386 8.999161 32 H 5.904987 5.072147 7.065762 7.626298 8.974105 33 H 2.870952 2.190063 4.898919 5.317367 6.701205 34 H 5.031052 4.653830 5.195281 5.747339 7.006364 21 22 23 24 25 21 C 0.000000 22 C 1.395240 0.000000 23 C 2.419411 1.398314 0.000000 24 H 3.401531 2.153078 1.088230 0.000000 25 H 2.153623 1.087066 2.159544 2.479237 0.000000 26 H 1.086827 2.156927 3.405673 4.299353 2.482563 27 H 2.154388 3.398094 3.871741 4.959930 4.296261 28 H 3.396229 3.873530 3.399616 4.305153 4.960554 29 C 9.385591 9.011459 7.709315 7.643934 9.849970 30 H 9.812822 9.325962 7.974540 7.791500 10.106808 31 H 9.947603 9.695816 8.438569 8.469837 10.589207 32 H 9.762261 9.352428 8.061072 7.950840 10.153691 33 H 7.596630 7.326906 6.078998 6.178481 8.233953 34 H 7.715157 7.330865 6.132427 6.114059 8.125260 26 27 28 29 30 26 H 0.000000 27 H 2.483783 0.000000 28 H 4.291533 2.463872 0.000000 29 C 10.451155 9.090143 6.657670 0.000000 30 H 10.893930 9.670894 7.235831 1.099776 0.000000 31 H 10.994640 9.434728 6.991901 1.097709 1.758789 32 H 10.816802 9.531298 7.164718 1.097234 1.771250 33 H 8.655410 7.225338 4.766880 2.203300 2.586959 34 H 8.734733 7.604412 5.434994 2.713701 3.479614 31 32 33 34 31 H 0.000000 32 H 1.774786 0.000000 33 H 2.564573 3.108247 0.000000 34 H 3.489735 2.403221 3.058619 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2695878 0.3044905 0.2993127 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 970.9428845831 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001554 -0.002695 -0.004760 Rot= 0.999999 0.000517 0.000636 0.000689 Ang= 0.12 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.936792251 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004728808 -0.003721377 0.001278951 2 6 -0.001996663 0.008050016 -0.002130885 3 6 -0.003227829 -0.007297629 -0.000155925 4 1 -0.000669014 0.004472335 -0.003132368 5 6 0.001163921 0.000828093 0.003286365 6 1 -0.000004715 -0.000789661 -0.000626184 7 1 -0.000874231 -0.001124902 -0.000304498 8 1 0.000797237 -0.001703851 0.000653508 9 14 -0.000371830 -0.001723655 -0.000792664 10 6 -0.001226153 -0.001634467 0.000726347 11 1 0.000446574 -0.001035737 -0.000418296 12 1 -0.000826076 0.001361277 -0.001476769 13 1 -0.000269829 0.000271838 0.001792501 14 6 0.003558434 0.005227349 -0.002336858 15 1 -0.001218984 -0.000119613 0.000519465 16 1 -0.001047447 -0.001289286 0.000707250 17 1 -0.001457769 -0.000963222 0.000574206 18 6 0.004002434 0.002545267 -0.003341128 19 6 -0.000694739 0.002574329 -0.002811972 20 6 0.001099772 0.000204826 0.001995855 21 6 -0.001114850 -0.000100904 -0.000219730 22 6 -0.000019252 -0.000108859 -0.000270797 23 6 -0.000989773 -0.002097788 0.001617596 24 1 0.001123541 0.000540641 0.001584737 25 1 -0.000522805 -0.000075839 0.000126866 26 1 0.000183398 -0.000113189 0.000007925 27 1 -0.000080654 -0.000129031 -0.000750023 28 1 -0.000040074 -0.001994319 0.002513407 29 6 -0.001741481 -0.002064373 0.000329038 30 1 0.000553148 0.000300267 0.000038238 31 1 0.000621563 0.000235610 -0.000450752 32 1 0.000619114 0.000822445 0.000143625 33 1 -0.000201333 -0.000060512 0.000484182 34 1 -0.000302442 0.000713922 0.000838784 ------------------------------------------------------------------- Cartesian Forces: Max 0.008050016 RMS 0.001946842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006417475 RMS 0.001114467 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.73D-04 DEPred=-2.78D-04 R=-2.78D+00 Trust test=-2.78D+00 RLast= 6.04D-01 DXMaxT set to 3.10D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82231. Iteration 1 RMS(Cart)= 0.09328037 RMS(Int)= 0.00300419 Iteration 2 RMS(Cart)= 0.00490742 RMS(Int)= 0.00002358 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00002254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002254 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000288 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53930 -0.00642 -0.00755 0.00000 -0.00755 2.53175 R2 2.83864 0.00008 0.00266 0.00000 0.00266 2.84129 R3 2.05859 -0.00003 0.00072 0.00000 0.00072 2.05931 R4 2.88111 -0.00277 -0.01067 0.00000 -0.01067 2.87044 R5 2.06820 -0.00078 -0.00076 0.00000 -0.00076 2.06744 R6 2.07562 0.00225 0.00868 0.00000 0.00868 2.08429 R7 2.92031 0.00400 0.00459 0.00000 0.00459 2.92490 R8 3.63472 0.00059 0.00261 0.00000 0.00261 3.63733 R9 2.07140 0.00095 0.00339 0.00000 0.00339 2.07480 R10 2.07125 -0.00099 -0.00334 0.00000 -0.00334 2.06791 R11 2.07176 0.00035 0.00201 0.00000 0.00201 2.07377 R12 3.56537 0.00213 0.01066 0.00000 0.01066 3.57603 R13 3.56828 0.00284 0.01913 0.00000 0.01913 3.58741 R14 3.57596 0.00270 0.01148 0.00000 0.01148 3.58744 R15 2.07410 -0.00111 -0.00234 0.00000 -0.00234 2.07176 R16 2.06752 0.00126 0.00399 0.00000 0.00399 2.07152 R17 2.07051 0.00055 0.00087 0.00000 0.00087 2.07138 R18 2.07234 0.00035 0.00010 0.00000 0.00010 2.07243 R19 2.07884 -0.00158 -0.00658 0.00000 -0.00658 2.07226 R20 2.06626 0.00085 0.00396 0.00000 0.00396 2.07022 R21 2.66522 -0.00027 -0.00322 0.00000 -0.00323 2.66199 R22 2.64942 0.00326 0.00898 0.00000 0.00897 2.65839 R23 2.63240 0.00117 0.00466 0.00000 0.00465 2.63705 R24 2.06646 -0.00287 -0.00945 0.00000 -0.00945 2.05701 R25 2.64109 -0.00005 -0.00231 0.00000 -0.00230 2.63879 R26 2.05427 0.00019 0.00049 0.00000 0.00049 2.05475 R27 2.63662 -0.00046 0.00002 0.00000 0.00002 2.63664 R28 2.05380 0.00014 0.00046 0.00000 0.00046 2.05426 R29 2.64243 -0.00105 -0.00272 0.00000 -0.00272 2.63971 R30 2.05426 0.00018 0.00060 0.00000 0.00060 2.05485 R31 2.05646 -0.00049 -0.00094 0.00000 -0.00094 2.05551 R32 2.07828 -0.00037 -0.00204 0.00000 -0.00204 2.07623 R33 2.07437 0.00062 0.00231 0.00000 0.00231 2.07667 R34 2.07347 -0.00089 -0.00302 0.00000 -0.00302 2.07046 A1 2.17965 -0.00113 -0.00722 0.00000 -0.00722 2.17243 A2 2.08644 0.00037 0.00510 0.00000 0.00510 2.09154 A3 2.01668 0.00076 0.00193 0.00000 0.00193 2.01861 A4 2.23281 0.00159 0.01144 0.00000 0.01145 2.24426 A5 2.04377 -0.00063 -0.00452 0.00000 -0.00451 2.03926 A6 2.00661 -0.00095 -0.00708 0.00000 -0.00707 1.99954 A7 1.92443 -0.00177 -0.03252 0.00000 -0.03250 1.89192 A8 1.88998 0.00208 0.02120 0.00000 0.02125 1.91123 A9 2.01756 -0.00048 0.00793 0.00000 0.00805 2.02561 A10 1.83688 0.00131 0.00950 0.00000 0.00942 1.84631 A11 1.88291 -0.00051 -0.01856 0.00000 -0.01852 1.86439 A12 1.90359 -0.00046 0.01170 0.00000 0.01177 1.91535 A13 1.93725 -0.00066 -0.00429 0.00000 -0.00429 1.93295 A14 1.94685 0.00112 0.00545 0.00000 0.00546 1.95231 A15 1.92938 0.00257 0.01482 0.00000 0.01482 1.94421 A16 1.88148 -0.00041 -0.00197 0.00000 -0.00197 1.87951 A17 1.87814 -0.00115 -0.00822 0.00000 -0.00822 1.86991 A18 1.88833 -0.00165 -0.00685 0.00000 -0.00684 1.88150 A19 1.91697 -0.00036 0.00009 0.00000 0.00013 1.91710 A20 1.97620 0.00052 0.00118 0.00000 0.00120 1.97740 A21 1.87009 -0.00007 0.00225 0.00000 0.00227 1.87236 A22 1.92949 -0.00062 -0.02497 0.00000 -0.02497 1.90452 A23 1.90340 0.00103 0.02031 0.00000 0.02031 1.92371 A24 1.86490 -0.00044 0.00296 0.00000 0.00293 1.86783 A25 1.95308 -0.00009 -0.00921 0.00000 -0.00917 1.94390 A26 1.94497 -0.00166 -0.02588 0.00000 -0.02585 1.91912 A27 1.92978 0.00177 0.03313 0.00000 0.03311 1.96289 A28 1.88362 0.00030 -0.00376 0.00000 -0.00367 1.87995 A29 1.88973 -0.00116 -0.00951 0.00000 -0.00952 1.88021 A30 1.85910 0.00086 0.01540 0.00000 0.01537 1.87446 A31 1.91085 0.00011 -0.00011 0.00000 -0.00004 1.91081 A32 1.94656 -0.00036 0.01426 0.00000 0.01426 1.96082 A33 1.99308 -0.00190 -0.03568 0.00000 -0.03565 1.95743 A34 1.85352 0.00092 0.02028 0.00000 0.02032 1.87383 A35 1.88265 0.00020 -0.00692 0.00000 -0.00683 1.87581 A36 1.87092 0.00126 0.01045 0.00000 0.01043 1.88134 A37 2.08602 0.00177 0.01627 0.00000 0.01629 2.10231 A38 2.15063 -0.00134 -0.01502 0.00000 -0.01500 2.13563 A39 2.04626 -0.00043 -0.00102 0.00000 -0.00102 2.04524 A40 2.12398 -0.00030 -0.00101 0.00000 -0.00100 2.12298 A41 2.09172 0.00003 0.00004 0.00000 0.00008 2.09180 A42 2.06702 0.00029 0.00134 0.00000 0.00138 2.06840 A43 2.09237 0.00018 0.00154 0.00000 0.00153 2.09391 A44 2.10128 -0.00082 -0.00716 0.00000 -0.00716 2.09413 A45 2.08949 0.00063 0.00566 0.00000 0.00567 2.09515 A46 2.08721 0.00039 0.00002 0.00000 0.00002 2.08723 A47 2.09849 -0.00026 -0.00094 0.00000 -0.00094 2.09755 A48 2.09747 -0.00013 0.00093 0.00000 0.00093 2.09840 A49 2.09457 0.00013 0.00051 0.00000 0.00051 2.09508 A50 2.09172 0.00046 0.00369 0.00000 0.00369 2.09541 A51 2.09690 -0.00059 -0.00421 0.00000 -0.00421 2.09269 A52 2.12197 0.00001 -0.00004 0.00000 -0.00004 2.12193 A53 2.07640 0.00194 0.01302 0.00000 0.01303 2.08943 A54 2.08476 -0.00195 -0.01294 0.00000 -0.01293 2.07182 A55 1.94488 -0.00023 -0.00011 0.00000 -0.00011 1.94477 A56 1.95028 -0.00060 -0.00517 0.00000 -0.00516 1.94512 A57 1.94945 -0.00038 -0.00388 0.00000 -0.00387 1.94558 A58 1.85580 0.00039 0.00225 0.00000 0.00225 1.85806 A59 1.87543 0.00065 0.00793 0.00000 0.00793 1.88337 A60 1.88347 0.00027 -0.00034 0.00000 -0.00034 1.88313 D1 3.13775 -0.00051 -0.00623 0.00000 -0.00622 3.13153 D2 -0.00335 0.00001 -0.02478 0.00000 -0.02478 -0.02814 D3 0.02835 -0.00055 0.00031 0.00000 0.00032 0.02867 D4 -3.11276 -0.00003 -0.01824 0.00000 -0.01824 -3.13100 D5 2.09724 0.00022 0.04259 0.00000 0.04259 2.13983 D6 -2.11250 0.00016 0.04193 0.00000 0.04193 -2.07057 D7 -0.00060 -0.00018 0.03520 0.00000 0.03520 0.03460 D8 -1.07539 0.00025 0.03636 0.00000 0.03636 -1.03904 D9 0.99806 0.00019 0.03570 0.00000 0.03570 1.03375 D10 3.10995 -0.00015 0.02897 0.00000 0.02897 3.13892 D11 -1.30900 0.00244 0.00001 0.00000 0.00001 -1.30899 D12 2.97301 0.00066 -0.00519 0.00000 -0.00524 2.96777 D13 0.83199 -0.00002 -0.04407 0.00000 -0.04409 0.78790 D14 1.83211 0.00192 0.01820 0.00000 0.01822 1.85033 D15 -0.16906 0.00014 0.01301 0.00000 0.01297 -0.15609 D16 -2.31008 -0.00054 -0.02587 0.00000 -0.02587 -2.33596 D17 1.00128 -0.00029 -0.03150 0.00000 -0.03149 0.96980 D18 3.09982 -0.00051 -0.03326 0.00000 -0.03324 3.06658 D19 -1.08148 -0.00010 -0.02803 0.00000 -0.02803 -1.10951 D20 -1.05666 0.00007 -0.00901 0.00000 -0.00899 -1.06566 D21 1.04188 -0.00014 -0.01077 0.00000 -0.01075 1.03112 D22 -3.13942 0.00026 -0.00554 0.00000 -0.00554 3.13823 D23 -3.07301 0.00020 0.00206 0.00000 0.00204 -3.07097 D24 -0.97447 -0.00001 0.00030 0.00000 0.00028 -0.97419 D25 1.12742 0.00039 0.00552 0.00000 0.00550 1.13291 D26 1.05675 0.00113 0.00020 0.00000 0.00020 1.05695 D27 -1.10954 0.00183 0.03175 0.00000 0.03174 -1.07780 D28 3.12198 0.00213 0.02596 0.00000 0.02596 -3.13524 D29 -3.06359 -0.00194 -0.05095 0.00000 -0.05095 -3.11455 D30 1.05331 -0.00124 -0.01941 0.00000 -0.01942 1.03389 D31 -0.99836 -0.00094 -0.02520 0.00000 -0.02519 -1.02355 D32 -1.07705 -0.00090 -0.04377 0.00000 -0.04376 -1.12081 D33 3.03985 -0.00020 -0.01222 0.00000 -0.01223 3.02763 D34 0.98818 0.00009 -0.01801 0.00000 -0.01800 0.97019 D35 -3.08336 0.00022 -0.02380 0.00000 -0.02377 -3.10713 D36 -0.97246 -0.00063 -0.05204 0.00000 -0.05207 -1.02453 D37 1.09172 0.00053 -0.02831 0.00000 -0.02830 1.06342 D38 -0.89017 0.00019 -0.03954 0.00000 -0.03953 -0.92970 D39 1.22074 -0.00066 -0.06778 0.00000 -0.06783 1.15290 D40 -2.99827 0.00050 -0.04405 0.00000 -0.04406 -3.04233 D41 1.15529 -0.00009 -0.03870 0.00000 -0.03866 1.11663 D42 -3.01699 -0.00094 -0.06694 0.00000 -0.06696 -3.08395 D43 -0.95281 0.00022 -0.04321 0.00000 -0.04319 -0.99600 D44 -2.94274 -0.00078 0.04910 0.00000 0.04908 -2.89366 D45 -0.89655 0.00020 0.08313 0.00000 0.08310 -0.81345 D46 1.22775 0.00018 0.08121 0.00000 0.08124 1.30899 D47 1.18102 -0.00022 0.06679 0.00000 0.06678 1.24780 D48 -3.05599 0.00076 0.10082 0.00000 0.10081 -2.95518 D49 -0.93168 0.00073 0.09891 0.00000 0.09894 -0.83274 D50 -0.88804 -0.00086 0.05447 0.00000 0.05446 -0.83358 D51 1.15815 0.00012 0.08849 0.00000 0.08848 1.24663 D52 -3.00073 0.00010 0.08658 0.00000 0.08661 -2.91412 D53 1.02798 -0.00001 0.13299 0.00000 0.13300 1.16098 D54 -2.13966 0.00019 0.15472 0.00000 0.15473 -1.98493 D55 3.10201 0.00008 0.14574 0.00000 0.14574 -3.03544 D56 -0.06563 0.00029 0.16747 0.00000 0.16747 0.10184 D57 -1.09520 -0.00034 0.12872 0.00000 0.12871 -0.96649 D58 2.02035 -0.00014 0.15045 0.00000 0.15044 2.17079 D59 3.12153 0.00016 0.01778 0.00000 0.01774 3.13928 D60 0.01320 -0.00063 -0.01199 0.00000 -0.01202 0.00118 D61 0.00445 -0.00001 -0.00268 0.00000 -0.00267 0.00178 D62 -3.10389 -0.00081 -0.03244 0.00000 -0.03243 -3.13632 D63 -3.11999 -0.00012 -0.01727 0.00000 -0.01731 -3.13730 D64 0.03302 -0.00039 -0.03106 0.00000 -0.03108 0.00194 D65 -0.00389 0.00011 0.00400 0.00000 0.00400 0.00012 D66 -3.13407 -0.00016 -0.00979 0.00000 -0.00976 3.13936 D67 -0.00154 -0.00009 -0.00086 0.00000 -0.00087 -0.00241 D68 -3.13306 -0.00035 -0.00886 0.00000 -0.00887 3.14125 D69 3.10725 0.00070 0.02850 0.00000 0.02849 3.13574 D70 -0.02427 0.00043 0.02050 0.00000 0.02049 -0.00379 D71 -0.00207 0.00008 0.00316 0.00000 0.00316 0.00108 D72 -3.13719 -0.00009 -0.00305 0.00000 -0.00304 -3.14023 D73 3.12952 0.00033 0.01110 0.00000 0.01109 3.14061 D74 -0.00560 0.00017 0.00490 0.00000 0.00489 -0.00071 D75 0.00262 0.00002 -0.00186 0.00000 -0.00185 0.00077 D76 -3.14012 0.00001 -0.00036 0.00000 -0.00036 -3.14047 D77 3.13774 0.00018 0.00435 0.00000 0.00435 -3.14110 D78 -0.00500 0.00018 0.00584 0.00000 0.00584 0.00084 D79 0.00044 -0.00011 -0.00181 0.00000 -0.00182 -0.00138 D80 3.13056 0.00018 0.01197 0.00000 0.01198 -3.14065 D81 -3.14001 -0.00011 -0.00331 0.00000 -0.00332 3.13986 D82 -0.00988 0.00019 0.01047 0.00000 0.01048 0.00060 Item Value Threshold Converged? Maximum Force 0.006417 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.479020 0.001800 NO RMS Displacement 0.093676 0.001200 NO Predicted change in Energy=-4.682208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297710 0.716419 0.275047 2 6 0 0.438186 -0.171855 0.956475 3 6 0 1.523059 0.088734 1.987210 4 1 0 2.430431 0.427537 1.459562 5 6 0 1.909631 -1.241230 2.678162 6 1 0 2.210858 -1.992024 1.935849 7 1 0 2.742426 -1.110804 3.375952 8 1 0 1.064933 -1.661431 3.238686 9 14 0 1.122638 1.420399 3.318057 10 6 0 -0.401006 0.897987 4.311329 11 1 0 -0.672698 1.656477 5.054840 12 1 0 -1.257955 0.766532 3.640499 13 1 0 -0.250947 -0.049880 4.840975 14 6 0 0.826326 3.147118 2.586988 15 1 0 0.856917 3.894156 3.389306 16 1 0 1.590683 3.425285 1.851533 17 1 0 -0.151706 3.227244 2.099976 18 6 0 2.635389 1.551543 4.457478 19 6 0 3.858300 2.048989 3.966178 20 6 0 4.984829 2.158560 4.782424 21 6 0 4.915384 1.772823 6.122679 22 6 0 3.716022 1.278027 6.635937 23 6 0 2.594087 1.169810 5.810824 24 1 0 1.669971 0.782089 6.233718 25 1 0 3.653115 0.976406 7.678754 26 1 0 5.790521 1.857924 6.761907 27 1 0 5.915506 2.546007 4.374981 28 1 0 3.937543 2.361713 2.926560 29 6 0 -1.345867 0.353037 -0.739831 30 1 0 -2.325278 0.773747 -0.473579 31 1 0 -1.096779 0.749092 -1.734185 32 1 0 -1.458642 -0.733157 -0.828639 33 1 0 -0.127658 1.783488 0.416410 34 1 0 0.233362 -1.230135 0.769350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339745 0.000000 3 C 2.576954 1.518970 0.000000 4 H 2.988191 2.140422 1.102961 0.000000 5 C 3.805221 2.504580 1.547791 2.130962 0.000000 6 H 4.048067 2.722968 2.192091 2.475750 1.097934 7 H 4.711346 3.470592 2.203259 2.477172 1.094289 8 H 4.036598 2.796450 2.199807 3.064906 1.097393 9 Si 3.431163 2.929303 1.924792 2.479940 2.848349 10 C 4.041683 3.619924 3.123851 4.046101 3.547186 11 H 4.885770 4.623144 4.085281 4.905683 4.551234 12 H 3.500121 3.310808 3.305573 4.298324 3.871796 13 H 4.630021 3.947040 3.363077 4.341851 3.281032 14 C 3.537913 3.718173 3.193569 3.352666 4.521003 15 H 4.596714 4.756726 4.109849 4.268174 5.290191 16 H 3.659138 3.881854 3.339993 3.137724 4.749884 17 H 3.107398 3.634480 3.559186 3.862114 4.954864 18 C 5.176217 4.478261 3.078849 3.208254 3.390025 19 C 5.715996 5.068297 3.634868 3.309235 4.035075 20 C 7.092350 6.382842 4.907265 4.534622 5.044138 21 C 7.904880 7.107512 5.607685 5.452471 5.475743 22 C 7.542305 6.715851 5.275810 5.401012 5.027294 23 C 6.262019 5.478383 4.115319 4.417152 4.011878 24 H 6.275495 5.502417 4.305248 4.847326 4.097955 25 H 8.395920 7.539449 6.141560 6.361961 5.741390 26 H 8.969333 8.152946 6.643719 6.438250 6.429855 27 H 7.665566 7.005282 5.570747 5.013315 5.767962 28 H 5.260692 4.748231 3.446527 2.857360 4.141899 29 C 1.503548 2.517104 3.967032 4.370733 4.982232 30 H 2.162119 3.252069 4.618920 5.145257 5.650492 31 H 2.162543 3.231704 4.598739 4.769133 5.698130 32 H 2.160361 2.664517 4.182709 4.659181 4.888871 33 H 1.089742 2.105995 2.839802 3.077433 4.291269 34 H 2.077365 1.094041 2.210411 2.837495 2.540387 6 7 8 9 10 6 H 0.000000 7 H 1.770031 0.000000 8 H 1.766301 1.770879 0.000000 9 Si 3.839187 3.005671 3.083393 0.000000 10 C 4.562555 3.845951 3.138497 1.892352 0.000000 11 H 5.599515 4.705271 4.162487 2.509060 1.096327 12 H 4.748487 4.426897 3.384120 2.489725 1.096200 13 H 4.274596 3.497447 2.626018 2.523438 1.096127 14 C 5.362061 4.735378 4.858374 1.898373 3.088412 15 H 6.212312 5.348359 5.561521 2.489007 3.377799 16 H 5.453344 4.922038 5.298612 2.527711 4.050266 17 H 5.731441 5.368685 5.164884 2.524354 3.221439 18 C 4.369864 2.875630 3.778226 1.898393 3.109372 19 C 4.813116 3.402621 4.700996 2.880805 4.425565 20 C 5.746761 4.206576 5.686919 4.195924 5.551414 21 C 6.246446 4.536691 5.910795 4.730225 5.684218 22 C 5.920269 4.157151 5.216321 4.213579 4.743222 23 C 5.015924 3.339432 4.119483 2.905486 3.360499 24 H 5.143923 3.591661 3.912427 3.034485 2.828067 25 H 6.623642 4.868254 5.776770 5.061237 5.270825 26 H 7.136311 5.437732 6.865139 5.817273 6.727691 27 H 6.345668 4.943558 6.520871 5.035441 6.528273 28 H 4.787273 3.699815 4.953282 2.993833 4.783627 29 C 5.030792 5.983029 5.069382 4.868185 5.167586 30 H 5.833641 6.637171 5.586102 5.165538 5.158837 31 H 5.650073 6.656741 5.934060 5.558921 6.087241 32 H 4.763651 5.955684 4.875782 5.338155 5.495316 33 H 4.693810 5.037181 4.610313 3.180350 4.003652 34 H 2.419026 3.619946 2.641050 3.783126 4.180543 11 12 13 14 15 11 H 0.000000 12 H 1.770562 0.000000 13 H 1.770668 1.766843 0.000000 14 C 3.249520 3.334862 4.057311 0.000000 15 H 3.181341 3.783889 4.346278 1.096684 0.000000 16 H 4.302644 4.287669 4.940155 1.096591 1.767201 17 H 3.386734 3.106783 4.273461 1.095513 1.767615 18 C 3.363226 4.054852 3.323035 3.052426 3.129184 19 C 4.676451 5.284584 4.696428 3.507267 3.570116 20 C 5.686291 6.497237 5.682780 4.805240 4.689641 21 C 5.690384 6.729335 5.626366 5.577651 5.333154 22 C 4.680166 5.828784 4.552150 5.313928 5.055613 23 C 3.388250 4.439726 3.243836 4.174667 4.037768 24 H 2.764490 3.911237 2.514325 4.427612 4.293798 25 H 5.104906 6.361615 4.934364 6.215207 5.893331 26 H 6.687889 7.785585 6.620350 6.613260 6.313567 27 H 6.682656 7.427283 6.706782 5.427523 5.327136 28 H 5.126525 5.481561 5.198482 3.226739 3.471711 29 C 5.977485 4.400681 5.701455 4.857266 5.868693 30 H 5.837265 4.250279 5.764174 4.993253 5.897898 31 H 6.862511 5.377129 6.677314 5.302961 6.321275 32 H 6.398702 4.718319 5.836944 5.651913 6.675695 33 H 4.672070 3.564621 4.790952 2.735139 3.776562 34 H 5.245846 3.801868 4.266812 4.776584 5.788899 16 17 18 19 20 16 H 0.000000 17 H 1.771120 0.000000 18 C 3.375391 4.016677 0.000000 19 C 3.392344 4.577243 1.408666 0.000000 20 C 4.659929 5.892504 2.448250 1.395468 0.000000 21 C 5.659235 6.631205 2.832002 2.417476 1.396388 22 C 5.658471 6.271660 2.447093 2.782488 2.412617 23 C 4.665830 5.053989 1.406760 2.402897 2.784041 24 H 5.118234 5.136645 2.163128 3.396404 3.871590 25 H 6.648844 7.117984 3.426830 3.869852 3.399952 26 H 6.648836 7.675852 3.919072 3.403834 2.158211 27 H 5.083798 6.515427 3.428546 2.155514 1.087329 28 H 2.791885 4.260792 2.166954 1.088522 2.140633 29 C 4.977670 4.213264 6.655737 7.218457 8.592608 30 H 5.269872 4.167403 7.037649 7.718440 9.109387 31 H 5.219371 4.662102 7.273905 7.663986 9.024342 32 H 5.811570 5.096042 7.065690 7.681177 9.020220 33 H 2.776288 2.217973 4.900863 5.344082 6.733519 34 H 4.968538 4.667662 5.206702 5.840594 7.082687 21 22 23 24 25 21 C 0.000000 22 C 1.395251 0.000000 23 C 2.418533 1.396876 0.000000 24 H 3.395083 2.143376 1.087730 0.000000 25 H 2.156148 1.087382 2.155947 2.461452 0.000000 26 H 1.087069 2.157706 3.405180 4.291310 2.487205 27 H 2.156966 3.399621 3.871355 4.958919 4.300811 28 H 3.393838 3.870778 3.397718 4.309802 4.958156 29 C 9.397505 8.993346 7.687746 7.609846 9.810758 30 H 9.845606 9.343277 7.990666 7.807043 10.111517 31 H 9.946076 9.669631 8.409914 8.434659 10.545927 32 H 9.758533 9.302790 8.008019 7.871536 10.071166 33 H 7.615372 7.328840 6.073237 6.170523 8.227227 34 H 7.719923 7.268881 6.062113 5.997683 8.018939 26 27 28 29 30 26 H 0.000000 27 H 2.487266 0.000000 28 H 4.289197 2.458500 0.000000 29 C 10.462733 9.148658 6.737331 0.000000 30 H 10.926751 9.724194 7.301063 1.098696 0.000000 31 H 10.993088 9.472220 7.047517 1.098929 1.760382 32 H 10.811126 9.602532 7.266262 1.095638 1.774228 33 H 8.677311 7.264403 4.812594 2.206154 2.577051 34 H 8.736639 7.716643 5.592485 2.697781 3.479519 31 32 33 34 31 H 0.000000 32 H 1.774266 0.000000 33 H 2.575699 3.107277 0.000000 34 H 3.457499 2.379797 3.055622 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594683 0.3023956 0.2993511 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1939747791 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000132 -0.000453 -0.000900 Rot= 1.000000 0.000083 0.000112 0.000110 Ang= 0.02 deg. B after Tr= 0.001439 0.002312 0.003828 Rot= 1.000000 -0.000446 -0.000527 -0.000591 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937601454 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002534642 -0.000992467 -0.001004875 2 6 -0.003703978 0.001849321 0.001788460 3 6 0.001972970 -0.002862120 -0.001328677 4 1 -0.000836001 0.002470315 0.000125134 5 6 -0.000241387 -0.000253811 0.000199359 6 1 -0.000002465 0.000006356 0.000019305 7 1 0.000007965 0.000022737 0.000057102 8 1 0.000181943 -0.000030596 -0.000028974 9 14 0.000236199 0.000086988 0.000034044 10 6 -0.000114139 -0.000269266 -0.000021628 11 1 0.000047923 -0.000008191 0.000068918 12 1 0.000082272 0.000091629 0.000054539 13 1 0.000011945 0.000072271 -0.000058506 14 6 -0.000234519 0.000120709 -0.000250172 15 1 -0.000010728 -0.000034955 0.000010481 16 1 -0.000001333 -0.000044260 0.000115528 17 1 0.000171787 -0.000099566 -0.000086871 18 6 0.000038140 -0.000037850 0.000374442 19 6 0.000044878 -0.000037143 0.000305243 20 6 -0.000148285 0.000026586 -0.000111602 21 6 -0.000089757 -0.000108995 0.000043023 22 6 0.000080870 0.000048764 0.000019683 23 6 -0.000168056 -0.000009033 -0.000172786 24 1 0.000118175 0.000017982 -0.000032219 25 1 -0.000019917 0.000004326 -0.000024437 26 1 -0.000000176 0.000004823 0.000016706 27 1 -0.000018984 0.000024381 -0.000048986 28 1 0.000059659 0.000077618 -0.000309959 29 6 0.000133999 -0.000095553 0.000051124 30 1 -0.000048146 0.000044898 0.000024786 31 1 0.000010046 0.000003868 0.000000589 32 1 0.000026485 0.000007813 -0.000008642 33 1 -0.000087734 -0.000237886 0.000228575 34 1 -0.000034292 0.000140311 -0.000048707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703978 RMS 0.000704823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895326 RMS 0.000280963 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00071 0.00127 0.00187 0.00252 Eigenvalues --- 0.00312 0.00919 0.01139 0.01983 0.02014 Eigenvalues --- 0.02056 0.02140 0.02180 0.02337 0.02435 Eigenvalues --- 0.02515 0.02632 0.02719 0.02768 0.02997 Eigenvalues --- 0.03189 0.03407 0.03805 0.03904 0.04366 Eigenvalues --- 0.04803 0.05004 0.05167 0.05261 0.05428 Eigenvalues --- 0.06940 0.07101 0.08412 0.08913 0.11244 Eigenvalues --- 0.11659 0.11894 0.12206 0.12301 0.12780 Eigenvalues --- 0.13103 0.13284 0.13351 0.14030 0.14480 Eigenvalues --- 0.14658 0.14852 0.15226 0.15381 0.15906 Eigenvalues --- 0.15946 0.16030 0.16107 0.16311 0.16647 Eigenvalues --- 0.17070 0.18407 0.18783 0.19228 0.19589 Eigenvalues --- 0.19798 0.21441 0.21893 0.22295 0.24833 Eigenvalues --- 0.28312 0.31683 0.32380 0.32765 0.33515 Eigenvalues --- 0.33671 0.33786 0.33810 0.33931 0.33971 Eigenvalues --- 0.34028 0.34097 0.34171 0.34239 0.34361 Eigenvalues --- 0.34572 0.35051 0.35137 0.35143 0.35164 Eigenvalues --- 0.35350 0.35412 0.36223 0.37839 0.41352 Eigenvalues --- 0.41843 0.46107 0.47029 0.50757 0.59779 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.60025074D-05 EMin= 3.26298748D-05 Quartic linear search produced a step of -0.02255. Iteration 1 RMS(Cart)= 0.04722754 RMS(Int)= 0.00060878 Iteration 2 RMS(Cart)= 0.00079307 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000296 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53175 -0.00190 -0.00004 -0.00096 -0.00100 2.53075 R2 2.84129 -0.00012 0.00001 0.00012 0.00013 2.84142 R3 2.05931 -0.00022 0.00000 -0.00140 -0.00139 2.05792 R4 2.87044 0.00001 -0.00005 0.00144 0.00139 2.87183 R5 2.06744 -0.00012 0.00000 -0.00017 -0.00017 2.06727 R6 2.08429 0.00001 0.00004 -0.00022 -0.00018 2.08412 R7 2.92490 0.00033 0.00002 0.00016 0.00018 2.92508 R8 3.63733 -0.00014 0.00001 0.00318 0.00319 3.64052 R9 2.07480 -0.00002 0.00002 -0.00015 -0.00013 2.07466 R10 2.06791 0.00004 -0.00002 0.00004 0.00003 2.06793 R11 2.07377 -0.00013 0.00001 -0.00107 -0.00106 2.07271 R12 3.57603 0.00002 0.00005 0.00048 0.00053 3.57656 R13 3.58741 0.00005 0.00009 0.00081 0.00090 3.58831 R14 3.58744 -0.00004 0.00006 -0.00093 -0.00088 3.58657 R15 2.07176 0.00004 -0.00001 0.00024 0.00023 2.07199 R16 2.07152 -0.00011 0.00002 -0.00124 -0.00122 2.07029 R17 2.07138 -0.00010 0.00000 -0.00042 -0.00042 2.07096 R18 2.07243 -0.00002 0.00000 -0.00041 -0.00041 2.07202 R19 2.07226 -0.00008 -0.00003 -0.00014 -0.00018 2.07208 R20 2.07022 -0.00013 0.00002 -0.00116 -0.00114 2.06908 R21 2.66199 -0.00002 -0.00002 -0.00003 -0.00004 2.66195 R22 2.65839 -0.00022 0.00004 -0.00139 -0.00135 2.65704 R23 2.63705 -0.00020 0.00002 -0.00102 -0.00100 2.63605 R24 2.05701 0.00032 -0.00005 0.00211 0.00206 2.05907 R25 2.63879 0.00008 -0.00001 0.00055 0.00054 2.63933 R26 2.05475 0.00001 0.00000 0.00007 0.00007 2.05483 R27 2.63664 -0.00007 0.00000 -0.00055 -0.00055 2.63609 R28 2.05426 0.00001 0.00000 0.00003 0.00003 2.05429 R29 2.63971 -0.00001 -0.00001 0.00042 0.00041 2.64012 R30 2.05485 -0.00002 0.00000 -0.00020 -0.00020 2.05466 R31 2.05551 -0.00012 0.00000 -0.00075 -0.00076 2.05476 R32 2.07623 0.00007 -0.00001 0.00050 0.00049 2.07672 R33 2.07667 0.00000 0.00001 -0.00021 -0.00020 2.07647 R34 2.07046 -0.00001 -0.00001 -0.00003 -0.00005 2.07041 A1 2.17243 -0.00003 -0.00004 -0.00015 -0.00019 2.17224 A2 2.09154 -0.00013 0.00002 -0.00020 -0.00018 2.09137 A3 2.01861 0.00016 0.00001 0.00053 0.00054 2.01915 A4 2.24426 -0.00003 0.00006 0.00345 0.00349 2.24776 A5 2.03926 -0.00007 -0.00002 -0.00149 -0.00152 2.03774 A6 1.99954 0.00011 -0.00003 -0.00183 -0.00188 1.99766 A7 1.89192 0.00001 -0.00016 -0.00279 -0.00297 1.88896 A8 1.91123 0.00038 0.00010 0.00120 0.00130 1.91253 A9 2.02561 -0.00045 0.00004 -0.00197 -0.00194 2.02367 A10 1.84631 0.00073 0.00005 0.00423 0.00428 1.85059 A11 1.86439 -0.00066 -0.00009 -0.00345 -0.00356 1.86083 A12 1.91535 0.00006 0.00006 0.00317 0.00323 1.91858 A13 1.93295 0.00001 -0.00002 0.00056 0.00054 1.93349 A14 1.95231 -0.00004 0.00003 -0.00042 -0.00039 1.95191 A15 1.94421 0.00016 0.00007 0.00119 0.00126 1.94547 A16 1.87951 0.00001 -0.00001 0.00062 0.00061 1.88012 A17 1.86991 -0.00007 -0.00004 -0.00053 -0.00057 1.86934 A18 1.88150 -0.00008 -0.00003 -0.00149 -0.00152 1.87997 A19 1.91710 0.00002 0.00000 -0.00007 -0.00006 1.91704 A20 1.97740 -0.00028 0.00001 -0.00618 -0.00617 1.97123 A21 1.87236 0.00015 0.00001 0.00524 0.00525 1.87761 A22 1.90452 0.00016 -0.00012 0.00432 0.00419 1.90871 A23 1.92371 -0.00014 0.00010 -0.00294 -0.00285 1.92086 A24 1.86783 0.00008 0.00002 -0.00047 -0.00045 1.86738 A25 1.94390 -0.00003 -0.00005 0.00038 0.00034 1.94424 A26 1.91912 -0.00002 -0.00013 0.00144 0.00131 1.92044 A27 1.96289 -0.00002 0.00016 -0.00262 -0.00246 1.96043 A28 1.87995 0.00002 -0.00002 0.00110 0.00108 1.88103 A29 1.88021 0.00000 -0.00005 -0.00029 -0.00034 1.87987 A30 1.87446 0.00005 0.00008 0.00009 0.00017 1.87463 A31 1.91081 0.00000 0.00000 0.00266 0.00265 1.91346 A32 1.96082 -0.00010 0.00007 -0.00516 -0.00509 1.95573 A33 1.95743 -0.00002 -0.00017 0.00161 0.00143 1.95886 A34 1.87383 0.00003 0.00010 0.00027 0.00037 1.87420 A35 1.87581 0.00008 -0.00004 0.00172 0.00167 1.87749 A36 1.88134 0.00002 0.00005 -0.00090 -0.00085 1.88049 A37 2.10231 -0.00011 0.00008 0.00065 0.00073 2.10305 A38 2.13563 0.00000 -0.00007 -0.00158 -0.00165 2.13397 A39 2.04524 0.00011 0.00000 0.00092 0.00091 2.04615 A40 2.12298 -0.00005 -0.00001 -0.00049 -0.00050 2.12248 A41 2.09180 0.00006 0.00000 0.00106 0.00106 2.09286 A42 2.06840 -0.00001 0.00001 -0.00057 -0.00056 2.06784 A43 2.09391 -0.00001 0.00001 0.00004 0.00005 2.09396 A44 2.09413 -0.00005 -0.00004 -0.00086 -0.00090 2.09323 A45 2.09515 0.00006 0.00003 0.00082 0.00085 2.09600 A46 2.08723 0.00001 0.00000 0.00005 0.00005 2.08729 A47 2.09755 0.00001 0.00000 0.00003 0.00003 2.09758 A48 2.09840 -0.00002 0.00000 -0.00009 -0.00008 2.09832 A49 2.09508 -0.00002 0.00000 -0.00010 -0.00010 2.09498 A50 2.09541 0.00003 0.00002 0.00058 0.00060 2.09602 A51 2.09269 -0.00001 -0.00002 -0.00048 -0.00050 2.09219 A52 2.12193 -0.00004 0.00000 -0.00042 -0.00042 2.12151 A53 2.08943 0.00004 0.00006 0.00078 0.00084 2.09027 A54 2.07182 0.00000 -0.00006 -0.00035 -0.00042 2.07141 A55 1.94477 -0.00002 0.00000 0.00043 0.00043 1.94520 A56 1.94512 -0.00001 -0.00003 -0.00028 -0.00030 1.94481 A57 1.94558 -0.00001 -0.00002 -0.00045 -0.00047 1.94511 A58 1.85806 0.00001 0.00001 0.00012 0.00013 1.85819 A59 1.88337 0.00003 0.00004 0.00044 0.00048 1.88385 A60 1.88313 0.00000 0.00000 -0.00023 -0.00023 1.88290 D1 3.13153 -0.00054 -0.00003 -0.00535 -0.00538 3.12615 D2 -0.02814 0.00037 -0.00012 0.00358 0.00346 -0.02468 D3 0.02867 -0.00061 0.00000 -0.01133 -0.01132 0.01734 D4 -3.13100 0.00031 -0.00009 -0.00240 -0.00249 -3.13349 D5 2.13983 -0.00002 0.00021 -0.00656 -0.00635 2.13347 D6 -2.07057 -0.00003 0.00020 -0.00631 -0.00611 -2.07668 D7 0.03460 -0.00004 0.00017 -0.00711 -0.00694 0.02766 D8 -1.03904 0.00004 0.00018 -0.00082 -0.00065 -1.03968 D9 1.03375 0.00003 0.00017 -0.00057 -0.00040 1.03335 D10 3.13892 0.00002 0.00014 -0.00137 -0.00123 3.13769 D11 -1.30899 0.00187 0.00000 0.00000 0.00000 -1.30900 D12 2.96777 0.00079 -0.00002 -0.00413 -0.00416 2.96362 D13 0.78790 0.00073 -0.00021 -0.00792 -0.00813 0.77977 D14 1.85033 0.00097 0.00009 -0.00876 -0.00867 1.84166 D15 -0.15609 -0.00011 0.00006 -0.01289 -0.01283 -0.16891 D16 -2.33596 -0.00017 -0.00013 -0.01668 -0.01680 -2.35276 D17 0.96980 0.00030 -0.00015 -0.00356 -0.00372 0.96608 D18 3.06658 0.00029 -0.00016 -0.00267 -0.00283 3.06374 D19 -1.10951 0.00027 -0.00014 -0.00404 -0.00418 -1.11368 D20 -1.06566 -0.00030 -0.00004 -0.00316 -0.00320 -1.06886 D21 1.03112 -0.00031 -0.00005 -0.00227 -0.00232 1.02881 D22 3.13823 -0.00033 -0.00003 -0.00364 -0.00366 3.13456 D23 -3.07097 0.00005 0.00001 -0.00288 -0.00287 -3.07384 D24 -0.97419 0.00004 0.00000 -0.00199 -0.00199 -0.97618 D25 1.13291 0.00002 0.00003 -0.00336 -0.00333 1.12958 D26 1.05695 0.00035 0.00000 -0.03071 -0.03071 1.02624 D27 -1.07780 0.00032 0.00016 -0.03193 -0.03178 -1.10958 D28 -3.13524 0.00029 0.00013 -0.03118 -0.03105 3.11689 D29 -3.11455 -0.00041 -0.00025 -0.03817 -0.03841 3.13023 D30 1.03389 -0.00044 -0.00009 -0.03939 -0.03948 0.99441 D31 -1.02355 -0.00048 -0.00012 -0.03864 -0.03875 -1.06231 D32 -1.12081 0.00013 -0.00021 -0.03348 -0.03370 -1.15450 D33 3.02763 0.00010 -0.00006 -0.03470 -0.03477 2.99286 D34 0.97019 0.00006 -0.00009 -0.03395 -0.03404 0.93615 D35 -3.10713 0.00007 -0.00012 -0.05528 -0.05539 3.12066 D36 -1.02453 0.00007 -0.00025 -0.05272 -0.05298 -1.07751 D37 1.06342 0.00010 -0.00014 -0.05333 -0.05347 1.00995 D38 -0.92970 -0.00016 -0.00019 -0.06015 -0.06035 -0.99005 D39 1.15290 -0.00016 -0.00033 -0.05760 -0.05793 1.09498 D40 -3.04233 -0.00013 -0.00021 -0.05821 -0.05842 -3.10076 D41 1.11663 -0.00004 -0.00019 -0.05987 -0.06006 1.05657 D42 -3.08395 -0.00005 -0.00033 -0.05732 -0.05764 -3.14159 D43 -0.99600 -0.00001 -0.00021 -0.05793 -0.05814 -1.05414 D44 -2.89366 -0.00006 0.00024 -0.04523 -0.04499 -2.93865 D45 -0.81345 -0.00009 0.00041 -0.04639 -0.04599 -0.85944 D46 1.30899 -0.00015 0.00040 -0.05016 -0.04977 1.25922 D47 1.24780 -0.00001 0.00033 -0.04406 -0.04373 1.20406 D48 -2.95518 -0.00004 0.00049 -0.04523 -0.04473 -2.99991 D49 -0.83274 -0.00010 0.00048 -0.04899 -0.04851 -0.88125 D50 -0.83358 0.00002 0.00027 -0.04264 -0.04237 -0.87595 D51 1.24663 -0.00001 0.00043 -0.04380 -0.04337 1.20326 D52 -2.91412 -0.00006 0.00042 -0.04757 -0.04715 -2.96127 D53 1.16098 -0.00009 0.00065 0.03705 0.03770 1.19868 D54 -1.98493 -0.00008 0.00075 0.03463 0.03538 -1.94955 D55 -3.03544 -0.00006 0.00071 0.03845 0.03916 -2.99628 D56 0.10184 -0.00005 0.00082 0.03602 0.03684 0.13868 D57 -0.96649 0.00011 0.00063 0.04173 0.04236 -0.92413 D58 2.17079 0.00012 0.00073 0.03930 0.04004 2.21083 D59 3.13928 0.00001 0.00009 -0.00107 -0.00099 3.13829 D60 0.00118 -0.00001 -0.00006 -0.00190 -0.00196 -0.00078 D61 0.00178 0.00000 -0.00001 0.00124 0.00123 0.00301 D62 -3.13632 -0.00002 -0.00016 0.00042 0.00026 -3.13606 D63 -3.13730 -0.00001 -0.00008 0.00153 0.00145 -3.13585 D64 0.00194 0.00000 -0.00015 0.00244 0.00229 0.00424 D65 0.00012 0.00000 0.00002 -0.00082 -0.00080 -0.00069 D66 3.13936 0.00001 -0.00005 0.00009 0.00004 3.13940 D67 -0.00241 0.00000 0.00000 -0.00058 -0.00059 -0.00299 D68 3.14125 -0.00001 -0.00004 -0.00091 -0.00095 3.14031 D69 3.13574 0.00002 0.00014 0.00023 0.00037 3.13611 D70 -0.00379 0.00001 0.00010 -0.00009 0.00001 -0.00377 D71 0.00108 -0.00002 0.00002 -0.00053 -0.00052 0.00057 D72 -3.14023 0.00000 -0.00001 0.00057 0.00056 -3.13967 D73 3.14061 -0.00001 0.00005 -0.00021 -0.00016 3.14045 D74 -0.00071 0.00001 0.00002 0.00089 0.00092 0.00021 D75 0.00077 0.00002 -0.00001 0.00094 0.00093 0.00171 D76 -3.14047 0.00001 0.00000 0.00073 0.00073 -3.13974 D77 -3.14110 0.00000 0.00002 -0.00016 -0.00014 -3.14124 D78 0.00084 0.00000 0.00003 -0.00037 -0.00034 0.00050 D79 -0.00138 -0.00001 -0.00001 -0.00025 -0.00026 -0.00165 D80 -3.14065 -0.00002 0.00006 -0.00116 -0.00110 3.14144 D81 3.13986 0.00000 -0.00002 -0.00004 -0.00006 3.13980 D82 0.00060 -0.00001 0.00005 -0.00095 -0.00090 -0.00030 Item Value Threshold Converged? Maximum Force 0.001895 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.189109 0.001800 NO RMS Displacement 0.047214 0.001200 NO Predicted change in Energy=-3.528031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332752 0.696976 0.292102 2 6 0 0.427330 -0.178384 0.962566 3 6 0 1.527771 0.095564 1.974242 4 1 0 2.419933 0.444248 1.427631 5 6 0 1.939201 -1.227548 2.664211 6 1 0 2.231414 -1.980274 1.920355 7 1 0 2.784421 -1.086041 3.344710 8 1 0 1.110937 -1.652063 3.244558 9 14 0 1.137133 1.434961 3.302680 10 6 0 -0.400110 0.934424 4.286759 11 1 0 -0.633585 1.670073 5.065545 12 1 0 -1.266839 0.866604 3.620114 13 1 0 -0.283656 -0.040594 4.773366 14 6 0 0.873107 3.161500 2.557704 15 1 0 0.862064 3.910482 3.358417 16 1 0 1.675031 3.436975 1.862478 17 1 0 -0.076936 3.239449 2.019035 18 6 0 2.639113 1.552658 4.456950 19 6 0 3.860153 2.077334 3.989990 20 6 0 4.977381 2.178147 4.819143 21 6 0 4.900148 1.756574 6.148430 22 6 0 3.702049 1.235639 6.637405 23 6 0 2.589027 1.135944 5.798893 24 1 0 1.666305 0.726448 6.202853 25 1 0 3.632350 0.906617 7.671359 26 1 0 5.768217 1.835256 6.798062 27 1 0 5.906932 2.586465 4.429813 28 1 0 3.946093 2.418255 2.958659 29 6 0 -1.388883 0.315629 -0.707909 30 1 0 -2.373111 0.714117 -0.424710 31 1 0 -1.163610 0.721026 -1.704059 32 1 0 -1.479147 -0.772369 -0.800003 33 1 0 -0.182458 1.765983 0.435515 34 1 0 0.238853 -1.239446 0.774547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339217 0.000000 3 C 2.579309 1.519706 0.000000 4 H 2.988407 2.138791 1.102868 0.000000 5 C 3.806897 2.506411 1.547888 2.134276 0.000000 6 H 4.048929 2.723763 2.192515 2.481254 1.097865 7 H 4.713208 3.471934 2.203076 2.479885 1.094303 8 H 4.039706 2.801167 2.200376 3.067445 1.096831 9 Si 3.430563 2.929648 1.926481 2.478487 2.853052 10 C 4.002274 3.601840 3.125403 4.045680 3.574795 11 H 4.880898 4.623501 4.087381 4.905205 4.558710 12 H 3.460774 3.320357 3.333653 4.310181 3.946887 13 H 4.541821 3.879005 3.336899 4.328788 3.286104 14 C 3.558219 3.728004 3.188883 3.324635 4.517925 15 H 4.599618 4.758983 4.112505 4.262589 5.295422 16 H 3.742308 3.929049 3.346521 3.114545 4.740289 17 H 3.084138 3.612755 3.530029 3.794373 4.943190 18 C 5.187498 4.483214 3.085781 3.233170 3.381321 19 C 5.758491 5.102728 3.664786 3.362572 4.045985 20 C 7.133405 6.413220 4.932587 4.587951 5.047080 21 C 7.924807 7.116414 5.617449 5.491776 5.460034 22 C 7.538743 6.702764 5.269948 5.423271 4.996118 23 C 6.249338 5.458063 4.103244 4.428879 3.979271 24 H 6.239718 5.460255 4.277658 4.842555 4.051488 25 H 8.379702 7.513806 6.127332 6.377137 5.700258 26 H 8.991386 8.162894 6.654108 6.479771 6.413334 27 H 7.721689 7.049272 5.604593 5.075564 5.779873 28 H 5.327461 4.807142 3.494603 2.927442 4.172073 29 C 1.503616 2.516578 3.968530 4.368541 4.982844 30 H 2.162678 3.250163 4.621088 5.145607 5.648675 31 H 2.162305 3.232788 4.600503 4.767166 5.701417 32 H 2.160067 2.663479 4.182260 4.652454 4.888054 33 H 1.089005 2.104802 2.843038 3.082810 4.292989 34 H 2.075865 1.093950 2.209713 2.831688 2.542077 6 7 8 9 10 6 H 0.000000 7 H 1.770383 0.000000 8 H 1.765419 1.769452 0.000000 9 Si 3.843449 3.011772 3.087682 0.000000 10 C 4.584785 3.887283 3.171649 1.892634 0.000000 11 H 5.605843 4.715952 4.170844 2.509663 1.096448 12 H 4.819925 4.505705 3.484042 2.490557 1.095552 13 H 4.269380 3.542190 2.622779 2.521670 1.095905 14 C 5.356216 4.723781 4.868134 1.898852 3.093636 15 H 6.216441 5.353586 5.569273 2.491380 3.363305 16 H 5.446054 4.887273 5.303457 2.524199 4.055381 17 H 5.708216 5.353003 5.180718 2.525448 3.249639 18 C 4.368311 2.867215 3.751726 1.897930 3.106132 19 C 4.837392 3.403018 4.692788 2.880951 4.420878 20 C 5.765047 4.199756 5.665617 4.195174 5.545060 21 C 6.242018 4.518584 5.865952 4.728849 5.677543 22 C 5.895374 4.132080 5.154037 4.211759 4.737508 23 C 4.988162 3.316385 4.059847 2.903186 3.355906 24 H 5.097595 3.564306 3.836308 3.031999 2.825729 25 H 6.585651 4.838342 5.700959 5.058716 5.264696 26 H 7.131568 5.418732 6.817554 5.815915 6.720595 27 H 6.376669 4.941136 6.509341 5.034617 6.521387 28 H 4.833763 3.711955 4.968636 2.995910 4.780700 29 C 5.028468 5.983717 5.073747 4.870163 5.129063 30 H 5.827583 6.636960 5.585779 5.170577 5.112652 31 H 5.653281 6.659017 5.940869 5.556128 6.043043 32 H 4.756852 5.954414 4.882712 5.343148 5.472897 33 H 4.697443 5.039824 4.609407 3.173568 3.946003 34 H 2.414954 3.620661 2.651743 3.788247 4.179667 11 12 13 14 15 11 H 0.000000 12 H 1.770831 0.000000 13 H 1.770368 1.766252 0.000000 14 C 3.283861 3.312799 4.062101 0.000000 15 H 3.189150 3.723695 4.350374 1.096465 0.000000 16 H 4.325654 4.283771 4.939961 1.096498 1.767189 17 H 3.471890 3.099954 4.288094 1.094908 1.768035 18 C 3.330874 4.053076 3.343822 3.051932 3.150240 19 C 4.638573 5.280978 4.719158 3.485585 3.570413 20 C 5.639307 6.492157 5.709940 4.788126 4.697929 21 C 5.639355 6.724296 5.656186 5.575320 5.360001 22 C 4.632192 5.824954 4.581404 5.325018 5.096279 23 C 3.347883 4.437040 3.269290 4.189578 4.078772 24 H 2.733751 3.910693 2.536560 4.454858 4.344617 25 H 5.056811 6.357377 4.962930 6.232767 5.941309 26 H 6.634152 7.780081 6.651569 6.610723 6.340982 27 H 6.634929 7.421356 6.733709 5.401375 5.324622 28 H 5.096292 5.479034 5.218226 3.186914 3.449316 29 C 5.978107 4.364659 5.602927 4.886697 5.875775 30 H 5.838040 4.196152 5.652911 5.042065 5.915671 31 H 6.856322 5.327163 6.581141 5.316649 6.317012 32 H 6.409770 4.718977 5.746924 5.681780 6.686016 33 H 4.652944 3.482303 4.700097 2.750522 3.772698 34 H 5.257292 3.847052 4.207234 4.790642 5.795389 16 17 18 19 20 16 H 0.000000 17 H 1.770005 0.000000 18 C 3.348342 4.020649 0.000000 19 C 3.339115 4.553663 1.408643 0.000000 20 C 4.607823 5.874784 2.447430 1.394939 0.000000 21 C 5.620900 6.634922 2.831071 2.417300 1.396672 22 C 5.635123 6.294865 2.446368 2.782491 2.412648 23 C 4.650322 5.081281 1.406047 2.402937 2.783942 24 H 5.117215 5.182509 2.162673 3.396266 3.871086 25 H 6.631509 7.151900 3.425830 3.869748 3.400152 26 H 6.609059 7.679627 3.918157 3.403613 2.158499 27 H 5.022307 6.484205 3.427555 2.154521 1.087367 28 H 2.719766 4.212127 2.168487 1.089613 2.140703 29 C 5.073190 4.207868 6.665640 7.261283 8.634036 30 H 5.388195 4.197811 7.046712 7.758964 9.147191 31 H 5.306077 4.624365 7.287685 7.713622 9.076736 32 H 5.895440 5.099790 7.071165 7.718352 9.053568 33 H 2.877274 2.165589 4.917186 5.392025 6.783068 34 H 5.011499 4.659290 5.207417 5.869746 7.105796 21 22 23 24 25 21 C 0.000000 22 C 1.394959 0.000000 23 C 2.418396 1.397090 0.000000 24 H 3.394387 2.142980 1.087330 0.000000 25 H 2.156166 1.087278 2.155746 2.460549 0.000000 26 H 1.087086 2.157406 3.405088 4.290618 2.487357 27 H 2.157771 3.399956 3.871290 4.958452 4.301538 28 H 3.394508 3.871862 3.398953 4.310968 4.959136 29 C 9.414755 8.984300 7.670408 7.567138 9.786428 30 H 9.858661 9.330222 7.970821 7.761549 10.082111 31 H 9.975124 9.670548 8.399329 8.398078 10.532528 32 H 9.765842 9.283961 7.983553 7.821785 10.035455 33 H 7.646592 7.337173 6.069918 6.144978 8.224883 34 H 7.718966 7.245198 6.034058 5.947173 7.980440 26 27 28 29 30 26 H 0.000000 27 H 2.488405 0.000000 28 H 4.289644 2.457128 0.000000 29 C 10.482030 9.207703 6.806374 0.000000 30 H 10.941052 9.779120 7.367741 1.098953 0.000000 31 H 11.026232 9.544465 7.122541 1.098822 1.760589 32 H 10.819176 9.653336 7.330815 1.095613 1.774727 33 H 8.711908 7.328593 4.882279 2.205994 2.577862 34 H 8.735582 7.754075 5.647367 2.695451 3.475195 31 32 33 34 31 H 0.000000 32 H 1.774009 0.000000 33 H 2.575339 3.106628 0.000000 34 H 3.457432 2.376739 3.053695 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2682480 0.3020486 0.2984787 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1139284089 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000683 0.000139 0.000231 Rot= 1.000000 0.000256 0.000250 0.000479 Ang= 0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937609550 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001982731 -0.000937646 -0.000766017 2 6 -0.002813457 0.001031119 0.001779832 3 6 0.001367587 -0.002169228 -0.001112146 4 1 -0.000555742 0.002029673 0.000248449 5 6 0.000130379 0.000122582 -0.000030750 6 1 0.000038316 0.000011144 -0.000048634 7 1 0.000021664 0.000018316 -0.000070210 8 1 -0.000230087 -0.000057021 0.000073705 9 14 -0.000192654 -0.000120518 -0.000233567 10 6 0.000180449 0.000123219 0.000054029 11 1 -0.000011733 -0.000005535 -0.000075384 12 1 -0.000146984 -0.000062606 -0.000100189 13 1 0.000017535 -0.000111064 0.000099680 14 6 0.000186408 -0.000376070 -0.000017028 15 1 -0.000029812 0.000050120 0.000091916 16 1 -0.000023366 0.000059974 -0.000035792 17 1 -0.000113219 0.000142117 0.000057666 18 6 -0.000193918 0.000314814 -0.000283258 19 6 0.000028515 0.000025009 -0.000455690 20 6 0.000169965 -0.000029032 0.000115127 21 6 0.000108794 0.000082586 -0.000076601 22 6 -0.000153215 -0.000072198 -0.000066208 23 6 0.000322379 -0.000088785 0.000244120 24 1 -0.000161130 -0.000012316 0.000026716 25 1 0.000038253 -0.000001794 0.000048687 26 1 0.000006812 0.000001320 -0.000006116 27 1 0.000011163 0.000020491 0.000087144 28 1 -0.000129711 -0.000146039 0.000434347 29 6 0.000082046 -0.000029302 0.000136441 30 1 0.000097120 -0.000025399 -0.000012091 31 1 0.000016119 0.000029878 -0.000051233 32 1 -0.000038396 0.000000051 0.000003187 33 1 0.000058282 0.000182868 -0.000038388 34 1 -0.000071093 -0.000000729 -0.000021742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813457 RMS 0.000555287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001602296 RMS 0.000233908 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 DE= -8.10D-06 DEPred=-3.53D-05 R= 2.29D-01 Trust test= 2.29D-01 RLast= 2.64D-01 DXMaxT set to 3.10D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00004 0.00113 0.00129 0.00192 0.00252 Eigenvalues --- 0.00313 0.00915 0.01143 0.01971 0.02008 Eigenvalues --- 0.02051 0.02140 0.02175 0.02348 0.02433 Eigenvalues --- 0.02514 0.02595 0.02679 0.02737 0.02980 Eigenvalues --- 0.03170 0.03399 0.03795 0.03903 0.04380 Eigenvalues --- 0.04745 0.05030 0.05166 0.05251 0.05421 Eigenvalues --- 0.06945 0.07099 0.08268 0.08928 0.11018 Eigenvalues --- 0.11697 0.11879 0.12225 0.12325 0.12716 Eigenvalues --- 0.13097 0.13287 0.13338 0.14025 0.14478 Eigenvalues --- 0.14657 0.14799 0.15232 0.15379 0.15877 Eigenvalues --- 0.15939 0.16028 0.16100 0.16299 0.16642 Eigenvalues --- 0.17069 0.18348 0.18801 0.19055 0.19588 Eigenvalues --- 0.19807 0.21491 0.21885 0.22302 0.24622 Eigenvalues --- 0.28377 0.31693 0.32518 0.32826 0.33495 Eigenvalues --- 0.33689 0.33788 0.33815 0.33928 0.33966 Eigenvalues --- 0.34025 0.34097 0.34170 0.34238 0.34363 Eigenvalues --- 0.34591 0.35058 0.35138 0.35144 0.35166 Eigenvalues --- 0.35349 0.35409 0.36730 0.37840 0.41364 Eigenvalues --- 0.41861 0.46092 0.47037 0.50810 0.62742 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is 3.54D-05 Eigenvector: D58 D54 D56 D57 D53 1 0.35638 0.35395 0.34865 0.33606 0.33364 D55 D48 D51 D45 D49 1 0.32833 0.15383 0.15044 0.14568 0.14197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.79790582D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59220 0.40780 Iteration 1 RMS(Cart)= 0.08853675 RMS(Int)= 0.00261623 Iteration 2 RMS(Cart)= 0.00435525 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53075 -0.00139 0.00041 -0.00270 -0.00229 2.52846 R2 2.84142 -0.00015 -0.00005 -0.00024 -0.00029 2.84113 R3 2.05792 0.00018 0.00057 -0.00022 0.00035 2.05827 R4 2.87183 -0.00023 -0.00057 0.00009 -0.00047 2.87136 R5 2.06727 0.00002 0.00007 -0.00004 0.00003 2.06730 R6 2.08412 0.00006 0.00007 0.00022 0.00030 2.08441 R7 2.92508 -0.00011 -0.00007 0.00054 0.00046 2.92555 R8 3.64052 -0.00021 -0.00130 -0.00084 -0.00214 3.63838 R9 2.07466 0.00003 0.00005 0.00008 0.00013 2.07480 R10 2.06793 -0.00003 -0.00001 0.00000 -0.00001 2.06792 R11 2.07271 0.00024 0.00043 -0.00016 0.00027 2.07298 R12 3.57656 -0.00004 -0.00022 0.00003 -0.00019 3.57637 R13 3.58831 -0.00015 -0.00037 -0.00075 -0.00112 3.58719 R14 3.58657 0.00009 0.00036 0.00054 0.00089 3.58746 R15 2.07199 -0.00005 -0.00009 -0.00003 -0.00012 2.07186 R16 2.07029 0.00018 0.00050 0.00022 0.00072 2.07101 R17 2.07096 0.00014 0.00017 -0.00016 0.00001 2.07097 R18 2.07202 0.00010 0.00017 0.00044 0.00061 2.07263 R19 2.07208 0.00003 0.00007 -0.00010 -0.00003 2.07205 R20 2.06908 0.00008 0.00047 -0.00030 0.00017 2.06924 R21 2.66195 0.00003 0.00002 0.00031 0.00033 2.66228 R22 2.65704 0.00027 0.00055 -0.00037 0.00017 2.65722 R23 2.63605 0.00024 0.00041 -0.00012 0.00029 2.63635 R24 2.05907 -0.00047 -0.00084 0.00005 -0.00079 2.05828 R25 2.63933 -0.00010 -0.00022 0.00033 0.00011 2.63944 R26 2.05483 -0.00001 -0.00003 -0.00002 -0.00005 2.05478 R27 2.63609 0.00010 0.00022 -0.00027 -0.00005 2.63604 R28 2.05429 0.00000 -0.00001 0.00003 0.00002 2.05432 R29 2.64012 -0.00003 -0.00017 0.00015 -0.00002 2.64010 R30 2.05466 0.00004 0.00008 0.00004 0.00012 2.05478 R31 2.05476 0.00015 0.00031 -0.00016 0.00014 2.05490 R32 2.07672 -0.00010 -0.00020 -0.00009 -0.00029 2.07643 R33 2.07647 0.00006 0.00008 0.00017 0.00025 2.07672 R34 2.07041 0.00000 0.00002 -0.00004 -0.00002 2.07039 A1 2.17224 -0.00008 0.00008 -0.00053 -0.00046 2.17178 A2 2.09137 0.00006 0.00007 0.00084 0.00091 2.09228 A3 2.01915 0.00002 -0.00022 -0.00031 -0.00053 2.01862 A4 2.24776 -0.00015 -0.00142 0.00181 0.00039 2.24815 A5 2.03774 0.00001 0.00062 -0.00127 -0.00065 2.03709 A6 1.99766 0.00014 0.00077 -0.00054 0.00023 1.99789 A7 1.88896 0.00005 0.00121 -0.00038 0.00082 1.88978 A8 1.91253 0.00009 -0.00053 -0.00110 -0.00163 1.91090 A9 2.02367 -0.00005 0.00079 0.00122 0.00201 2.02568 A10 1.85059 0.00060 -0.00175 0.00068 -0.00107 1.84952 A11 1.86083 -0.00058 0.00145 0.00014 0.00159 1.86243 A12 1.91858 -0.00005 -0.00132 -0.00053 -0.00185 1.91674 A13 1.93349 -0.00003 -0.00022 -0.00013 -0.00035 1.93314 A14 1.95191 -0.00002 0.00016 0.00014 0.00030 1.95221 A15 1.94547 -0.00009 -0.00052 0.00003 -0.00049 1.94498 A16 1.88012 0.00001 -0.00025 -0.00045 -0.00070 1.87942 A17 1.86934 0.00005 0.00023 0.00022 0.00046 1.86980 A18 1.87997 0.00008 0.00062 0.00019 0.00081 1.88079 A19 1.91704 0.00004 0.00002 0.00253 0.00256 1.91960 A20 1.97123 0.00007 0.00252 0.00137 0.00389 1.97512 A21 1.87761 -0.00010 -0.00214 -0.00201 -0.00415 1.87346 A22 1.90871 -0.00004 -0.00171 -0.00051 -0.00223 1.90648 A23 1.92086 0.00004 0.00116 0.00070 0.00186 1.92272 A24 1.86738 -0.00001 0.00018 -0.00222 -0.00204 1.86534 A25 1.94424 -0.00004 -0.00014 -0.00028 -0.00042 1.94382 A26 1.92044 0.00003 -0.00054 -0.00041 -0.00095 1.91948 A27 1.96043 0.00003 0.00100 0.00099 0.00199 1.96243 A28 1.88103 -0.00001 -0.00044 -0.00150 -0.00194 1.87908 A29 1.87987 0.00001 0.00014 0.00013 0.00026 1.88013 A30 1.87463 -0.00002 -0.00007 0.00104 0.00097 1.87560 A31 1.91346 -0.00008 -0.00108 -0.00383 -0.00491 1.90855 A32 1.95573 0.00009 0.00208 -0.00212 -0.00006 1.95567 A33 1.95886 0.00014 -0.00058 0.00622 0.00563 1.96449 A34 1.87420 -0.00001 -0.00015 -0.00169 -0.00185 1.87235 A35 1.87749 -0.00008 -0.00068 0.00004 -0.00063 1.87686 A36 1.88049 -0.00006 0.00035 0.00122 0.00155 1.88204 A37 2.10305 0.00004 -0.00030 -0.00293 -0.00323 2.09982 A38 2.13397 0.00010 0.00067 0.00223 0.00291 2.13688 A39 2.04615 -0.00014 -0.00037 0.00068 0.00030 2.04645 A40 2.12248 0.00007 0.00020 -0.00025 -0.00005 2.12243 A41 2.09286 -0.00012 -0.00043 -0.00078 -0.00122 2.09165 A42 2.06784 0.00006 0.00023 0.00104 0.00127 2.06911 A43 2.09396 -0.00001 -0.00002 -0.00040 -0.00042 2.09354 A44 2.09323 0.00009 0.00037 0.00048 0.00085 2.09407 A45 2.09600 -0.00008 -0.00035 -0.00008 -0.00043 2.09557 A46 2.08729 0.00000 -0.00002 0.00046 0.00043 2.08772 A47 2.09758 -0.00001 -0.00001 -0.00016 -0.00017 2.09741 A48 2.09832 0.00001 0.00003 -0.00030 -0.00026 2.09805 A49 2.09498 0.00003 0.00004 0.00003 0.00007 2.09505 A50 2.09602 -0.00006 -0.00025 -0.00026 -0.00050 2.09552 A51 2.09219 0.00003 0.00021 0.00023 0.00043 2.09262 A52 2.12151 0.00005 0.00017 -0.00051 -0.00033 2.12117 A53 2.09027 -0.00007 -0.00034 -0.00035 -0.00069 2.08958 A54 2.07141 0.00002 0.00017 0.00086 0.00103 2.07243 A55 1.94520 -0.00004 -0.00017 -0.00010 -0.00027 1.94493 A56 1.94481 -0.00001 0.00012 -0.00017 -0.00005 1.94477 A57 1.94511 0.00005 0.00019 0.00022 0.00041 1.94552 A58 1.85819 0.00001 -0.00005 -0.00020 -0.00026 1.85793 A59 1.88385 -0.00001 -0.00020 0.00024 0.00005 1.88389 A60 1.88290 0.00000 0.00010 0.00000 0.00010 1.88300 D1 3.12615 -0.00039 0.00219 -0.00259 -0.00040 3.12575 D2 -0.02468 0.00040 -0.00141 -0.00243 -0.00384 -0.02852 D3 0.01734 -0.00034 0.00462 -0.00215 0.00247 0.01982 D4 -3.13349 0.00045 0.00101 -0.00198 -0.00097 -3.13446 D5 2.13347 0.00004 0.00259 0.00935 0.01194 2.14541 D6 -2.07668 0.00002 0.00249 0.00891 0.01140 -2.06528 D7 0.02766 0.00005 0.00283 0.00895 0.01178 0.03944 D8 -1.03968 -0.00001 0.00026 0.00893 0.00920 -1.03048 D9 1.03335 -0.00003 0.00016 0.00850 0.00866 1.04202 D10 3.13769 0.00001 0.00050 0.00854 0.00904 -3.13646 D11 -1.30900 0.00160 0.00000 0.00000 0.00000 -1.30899 D12 2.96362 0.00082 0.00170 -0.00001 0.00168 2.96530 D13 0.77977 0.00085 0.00332 0.00069 0.00401 0.78378 D14 1.84166 0.00083 0.00354 -0.00016 0.00338 1.84504 D15 -0.16891 0.00004 0.00523 -0.00017 0.00507 -0.16385 D16 -2.35276 0.00008 0.00685 0.00054 0.00739 -2.34537 D17 0.96608 0.00016 0.00152 -0.00192 -0.00041 0.96567 D18 3.06374 0.00014 0.00115 -0.00250 -0.00134 3.06240 D19 -1.11368 0.00017 0.00170 -0.00213 -0.00043 -1.11412 D20 -1.06886 -0.00027 0.00130 -0.00129 0.00001 -1.06884 D21 1.02881 -0.00029 0.00094 -0.00186 -0.00092 1.02789 D22 3.13456 -0.00026 0.00149 -0.00150 -0.00001 3.13456 D23 -3.07384 0.00012 0.00117 -0.00156 -0.00039 -3.07423 D24 -0.97618 0.00010 0.00081 -0.00213 -0.00132 -0.97750 D25 1.12958 0.00013 0.00136 -0.00177 -0.00041 1.12917 D26 1.02624 0.00016 0.01252 -0.00164 0.01089 1.03713 D27 -1.10958 0.00013 0.01296 -0.00378 0.00918 -1.10040 D28 3.11689 0.00017 0.01266 -0.00054 0.01212 3.12901 D29 3.13023 -0.00024 0.01566 -0.00125 0.01442 -3.13854 D30 0.99441 -0.00027 0.01610 -0.00340 0.01270 1.00711 D31 -1.06231 -0.00023 0.01580 -0.00016 0.01564 -1.04666 D32 -1.15450 0.00013 0.01374 -0.00064 0.01310 -1.14140 D33 2.99286 0.00010 0.01418 -0.00278 0.01139 3.00425 D34 0.93615 0.00014 0.01388 0.00045 0.01433 0.95048 D35 3.12066 -0.00002 0.02259 0.03770 0.06030 -3.10223 D36 -1.07751 -0.00003 0.02160 0.03537 0.05698 -1.02053 D37 1.00995 -0.00002 0.02181 0.03705 0.05886 1.06880 D38 -0.99005 0.00007 0.02461 0.04079 0.06540 -0.92465 D39 1.09498 0.00005 0.02362 0.03846 0.06208 1.15705 D40 -3.10076 0.00007 0.02382 0.04014 0.06396 -3.03680 D41 1.05657 0.00005 0.02449 0.03820 0.06269 1.11926 D42 -3.14159 0.00004 0.02351 0.03586 0.05937 -3.08222 D43 -1.05414 0.00005 0.02371 0.03754 0.06125 -0.99289 D44 -2.93865 0.00006 0.01835 -0.04173 -0.02339 -2.96204 D45 -0.85944 0.00005 0.01876 -0.04774 -0.02898 -0.88842 D46 1.25922 0.00013 0.02030 -0.04320 -0.02289 1.23633 D47 1.20406 -0.00001 0.01783 -0.04556 -0.02773 1.17633 D48 -2.99991 -0.00002 0.01824 -0.05156 -0.03332 -3.03324 D49 -0.88125 0.00006 0.01978 -0.04703 -0.02724 -0.90849 D50 -0.87595 -0.00003 0.01728 -0.04484 -0.02758 -0.90353 D51 1.20326 -0.00004 0.01769 -0.05085 -0.03316 1.17009 D52 -2.96127 0.00004 0.01923 -0.04631 -0.02708 -2.98835 D53 1.19868 -0.00006 -0.01538 -0.12153 -0.13690 1.06178 D54 -1.94955 0.00002 -0.01443 -0.12528 -0.13970 -2.08925 D55 -2.99628 -0.00004 -0.01597 -0.11927 -0.13524 -3.13152 D56 0.13868 0.00003 -0.01502 -0.12302 -0.13804 0.00063 D57 -0.92413 -0.00008 -0.01727 -0.12080 -0.13808 -1.06221 D58 2.21083 0.00000 -0.01633 -0.12455 -0.14088 2.06994 D59 3.13829 0.00006 0.00040 -0.00604 -0.00563 3.13266 D60 -0.00078 0.00006 0.00080 -0.00827 -0.00747 -0.00825 D61 0.00301 -0.00002 -0.00050 -0.00248 -0.00298 0.00003 D62 -3.13606 -0.00001 -0.00011 -0.00472 -0.00482 -3.14088 D63 -3.13585 -0.00006 -0.00059 0.00593 0.00535 -3.13050 D64 0.00424 -0.00007 -0.00094 0.00608 0.00515 0.00938 D65 -0.00069 0.00001 0.00033 0.00228 0.00261 0.00193 D66 3.13940 0.00000 -0.00002 0.00243 0.00241 -3.14137 D67 -0.00299 0.00001 0.00024 0.00105 0.00129 -0.00171 D68 3.14031 0.00002 0.00039 0.00042 0.00080 3.14111 D69 3.13611 0.00001 -0.00015 0.00325 0.00310 3.13921 D70 -0.00377 0.00001 0.00000 0.00262 0.00262 -0.00116 D71 0.00057 0.00000 0.00021 0.00067 0.00088 0.00145 D72 -3.13967 0.00000 -0.00023 -0.00051 -0.00074 -3.14041 D73 3.14045 -0.00001 0.00006 0.00131 0.00137 -3.14136 D74 0.00021 -0.00001 -0.00037 0.00012 -0.00025 -0.00004 D75 0.00171 -0.00001 -0.00038 -0.00086 -0.00124 0.00046 D76 -3.13974 0.00000 -0.00030 -0.00183 -0.00213 3.14131 D77 -3.14124 0.00000 0.00006 0.00032 0.00038 -3.14086 D78 0.00050 0.00000 0.00014 -0.00065 -0.00051 -0.00001 D79 -0.00165 0.00000 0.00011 -0.00066 -0.00056 -0.00220 D80 3.14144 0.00001 0.00045 -0.00081 -0.00036 3.14108 D81 3.13980 -0.00001 0.00002 0.00031 0.00033 3.14013 D82 -0.00030 0.00000 0.00037 0.00016 0.00053 0.00023 Item Value Threshold Converged? Maximum Force 0.001393 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.445194 0.001800 NO RMS Displacement 0.089005 0.001200 NO Predicted change in Energy=-2.388993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324382 0.720766 0.285361 2 6 0 0.442897 -0.155483 0.943938 3 6 0 1.534603 0.114332 1.965763 4 1 0 2.425562 0.483844 1.430678 5 6 0 1.959357 -1.217246 2.631494 6 1 0 2.264184 -1.951210 1.873973 7 1 0 2.800274 -1.079350 3.318027 8 1 0 1.133392 -1.662984 3.199341 9 14 0 1.121729 1.418854 3.320279 10 6 0 -0.399242 0.870638 4.304047 11 1 0 -0.678740 1.617300 5.056663 12 1 0 -1.254092 0.741181 3.630590 13 1 0 -0.241322 -0.082174 4.821957 14 6 0 0.818712 3.155667 2.616685 15 1 0 0.772630 3.878498 3.440295 16 1 0 1.626355 3.475436 1.947558 17 1 0 -0.123270 3.226051 2.062850 18 6 0 2.631271 1.543486 4.464690 19 6 0 3.880020 1.947852 3.952945 20 6 0 5.004354 2.058818 4.771387 21 6 0 4.906516 1.767634 6.133921 22 6 0 3.681733 1.365238 6.666670 23 6 0 2.561596 1.254661 5.839083 24 1 0 1.617477 0.938738 6.276442 25 1 0 3.597407 1.136502 7.726329 26 1 0 5.780071 1.853955 6.775192 27 1 0 5.955511 2.372916 4.348359 28 1 0 3.981591 2.182669 2.894224 29 6 0 -1.369942 0.342718 -0.726704 30 1 0 -2.358392 0.733456 -0.448047 31 1 0 -1.138790 0.758690 -1.717278 32 1 0 -1.453734 -0.744817 -0.829610 33 1 0 -0.187740 1.789398 0.445634 34 1 0 0.266278 -1.215405 0.738677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338003 0.000000 3 C 2.578243 1.519456 0.000000 4 H 2.988322 2.139302 1.103024 0.000000 5 C 3.804693 2.504962 1.548132 2.133779 0.000000 6 H 4.045221 2.721522 2.192528 2.480331 1.097935 7 H 4.711789 3.470886 2.203501 2.479127 1.094296 8 H 4.037158 2.799318 2.200349 3.067041 1.096973 9 Si 3.433554 2.930247 1.925347 2.478874 2.850451 10 C 4.022176 3.612818 3.127192 4.047885 3.566466 11 H 4.867717 4.616854 4.087966 4.906035 4.568988 12 H 3.472080 3.301799 3.307780 4.294844 3.893570 13 H 4.607854 3.938599 3.369031 4.351255 3.305980 14 C 3.559561 3.728677 3.191538 3.335748 4.519254 15 H 4.596555 4.755368 4.113854 4.277198 5.294250 16 H 3.762510 3.948594 3.362406 3.139350 4.753937 17 H 3.078371 3.606561 3.527147 3.796826 4.939998 18 C 5.184549 4.480086 3.080552 3.220309 3.381378 19 C 5.712610 5.029111 3.579340 3.258927 3.931034 20 C 7.092971 6.352903 4.867415 4.504559 4.958199 21 C 7.916051 7.110428 5.610414 5.470260 5.464636 22 C 7.562103 6.749245 5.317279 5.456229 5.091016 23 C 6.281539 5.517230 4.166254 4.477354 4.094099 24 H 6.301697 5.568892 4.389587 4.933697 4.248623 25 H 8.421477 7.590849 6.203557 6.436957 5.846425 26 H 8.981446 8.156395 6.646871 6.457071 6.418751 27 H 7.659934 6.954983 5.506577 4.953988 5.639692 28 H 5.242588 4.668289 3.335837 2.729322 3.964578 29 C 1.503460 2.515082 3.967105 4.368073 4.979479 30 H 2.162231 3.251931 4.622250 5.145690 5.650820 31 H 2.162235 3.227928 4.596413 4.763378 5.693386 32 H 2.160215 2.662705 4.181197 4.654830 4.883812 33 H 1.089189 2.104418 2.843080 3.082877 4.292775 34 H 2.074399 1.093965 2.209658 2.833517 2.539543 6 7 8 9 10 6 H 0.000000 7 H 1.769979 0.000000 8 H 1.765889 1.770087 0.000000 9 Si 3.841138 3.009742 3.084232 0.000000 10 C 4.578419 3.874480 3.160472 1.892536 0.000000 11 H 5.614676 4.732686 4.182551 2.509202 1.096383 12 H 4.765809 4.455324 3.415562 2.489991 1.095934 13 H 4.296681 3.536590 2.649846 2.523099 1.095911 14 C 5.359217 4.727984 4.863939 1.898257 3.090625 15 H 6.218006 5.357850 5.558438 2.487191 3.341643 16 H 5.464497 4.899219 5.311622 2.523597 4.054757 17 H 5.704353 5.353416 5.174309 2.529251 3.262989 18 C 4.365715 2.867519 3.758483 1.898402 3.108463 19 C 4.704864 3.276115 4.598915 2.878937 4.426709 20 C 5.655428 4.101015 5.595309 4.194049 5.552390 21 C 6.241705 4.524470 5.883652 4.728936 5.683670 22 C 5.998184 4.238678 5.261800 4.213648 4.741410 23 C 5.107657 3.443879 4.185769 2.905951 3.357138 24 H 5.305824 3.771460 4.058553 3.035651 2.821726 25 H 6.749928 4.997855 5.865332 5.061816 5.268388 26 H 7.131809 5.425446 6.837192 5.816003 6.727361 27 H 6.200528 4.789075 6.392304 5.033153 6.530060 28 H 4.591226 3.495124 4.795245 2.990611 4.785471 29 C 5.023196 5.981039 5.069847 4.872840 5.150671 30 H 5.828157 6.639383 5.589178 5.175064 5.141934 31 H 5.640999 6.651985 5.932997 5.560822 6.067604 32 H 4.752648 5.950747 4.875315 5.341916 5.484167 33 H 4.695129 5.040693 4.609472 3.180503 3.971927 34 H 2.412868 3.618383 2.647089 3.786263 4.184059 11 12 13 14 15 11 H 0.000000 12 H 1.769830 0.000000 13 H 1.770490 1.767194 0.000000 14 C 3.249989 3.339800 4.058388 0.000000 15 H 3.135623 3.739862 4.315555 1.096787 0.000000 16 H 4.293328 4.313435 4.940342 1.096481 1.766230 17 H 3.443768 3.148197 4.309404 1.094997 1.767959 18 C 3.363340 4.054067 3.319970 3.049528 3.155347 19 C 4.702100 5.283850 4.675644 3.551903 3.694060 20 C 5.707353 6.496593 5.665997 4.833779 4.794844 21 C 5.690181 6.728548 5.625235 5.568457 5.366598 22 C 4.655038 5.828344 4.570374 5.273035 5.018850 23 C 3.353127 4.438533 3.267724 4.127386 3.979837 24 H 2.687177 3.909663 2.571560 4.352771 4.171293 25 H 5.063963 6.361478 4.965520 6.156836 5.819622 26 H 6.687719 7.785001 6.619735 6.603235 6.347817 27 H 6.714605 7.426716 6.682252 5.477051 5.472989 28 H 5.168604 5.480192 5.165140 3.320777 3.670350 29 C 5.962353 4.377009 5.678200 4.886833 5.869944 30 H 5.822735 4.225496 5.737611 5.035244 5.900321 31 H 6.843620 5.349139 6.653878 5.325462 6.323550 32 H 6.389713 4.705469 5.818011 5.679325 6.675615 33 H 4.640290 3.518496 4.760028 2.755558 3.775533 34 H 5.249979 3.808269 4.267909 4.789401 5.788176 16 17 18 19 20 16 H 0.000000 17 H 1.771066 0.000000 18 C 3.328400 4.023352 0.000000 19 C 3.381435 4.607883 1.408818 0.000000 20 C 4.625116 5.915331 2.447683 1.395094 0.000000 21 C 5.585846 6.633200 2.830779 2.417194 1.396731 22 C 5.563051 6.255864 2.446212 2.782635 2.412981 23 C 4.577170 5.035357 1.406139 2.403387 2.784548 24 H 5.017385 5.100623 2.162393 3.396476 3.871783 25 H 6.538338 7.091167 3.425980 3.869959 3.400272 26 H 6.571805 7.677126 3.917876 3.403540 2.158458 27 H 5.071586 6.550036 3.428127 2.155155 1.087341 28 H 2.848607 4.316216 2.167553 1.089196 2.141290 29 C 5.093466 4.201120 6.663492 7.213715 8.591022 30 H 5.397739 4.184901 7.048963 7.730542 9.121902 31 H 5.334581 4.626934 7.283268 7.665115 9.029470 32 H 5.916937 5.089622 7.067759 7.653250 8.996579 33 H 2.896453 2.164144 4.915294 5.373362 6.763326 34 H 5.031420 4.650990 5.204599 5.779001 7.030836 21 22 23 24 25 21 C 0.000000 22 C 1.394933 0.000000 23 C 2.418412 1.397080 0.000000 24 H 3.394872 2.143672 1.087406 0.000000 25 H 2.155889 1.087340 2.156053 2.461993 0.000000 26 H 1.087097 2.157231 3.405001 4.291103 2.486649 27 H 2.157542 3.400007 3.871874 4.959124 4.301169 28 H 3.394610 3.871622 3.398497 4.309966 4.958962 29 C 9.407044 9.012599 7.707022 7.637013 9.836586 30 H 9.857520 9.354221 8.000371 7.814629 10.121977 31 H 9.960171 9.689991 8.428370 8.457481 10.571472 32 H 9.759916 9.328428 8.036931 7.922290 10.112245 33 H 7.636002 7.338530 6.077342 6.162853 8.231777 34 H 7.716151 7.312055 6.114234 6.093678 8.090437 26 27 28 29 30 26 H 0.000000 27 H 2.487895 0.000000 28 H 4.290046 2.459077 0.000000 29 C 10.473059 9.140034 6.718292 0.000000 30 H 10.939163 9.737264 7.312071 1.098799 0.000000 31 H 11.008737 9.472422 7.036474 1.098954 1.760401 32 H 10.812704 9.561827 7.209707 1.095601 1.774623 33 H 8.699555 7.301458 4.851142 2.205643 2.573987 34 H 8.732834 7.633689 5.476937 2.693010 3.477824 31 32 33 34 31 H 0.000000 32 H 1.774169 0.000000 33 H 2.577798 3.106643 0.000000 34 H 3.450069 2.374746 3.053006 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2655642 0.3033013 0.2977400 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1999539096 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004022 0.000250 0.001900 Rot= 1.000000 0.000253 0.000056 0.000615 Ang= 0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937610915 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001379169 0.000153225 -0.001597689 2 6 -0.002357223 0.000262592 0.002589139 3 6 0.001641996 -0.002580049 -0.001085842 4 1 -0.000758472 0.002065260 0.000192007 5 6 0.000127153 0.000004606 0.000027921 6 1 -0.000013312 0.000009766 -0.000021533 7 1 -0.000030086 0.000017740 -0.000028074 8 1 -0.000056656 -0.000006952 0.000021890 9 14 -0.000073238 0.000019303 0.000062822 10 6 -0.000069720 -0.000027528 -0.000104801 11 1 0.000030548 -0.000009747 0.000053456 12 1 -0.000041543 0.000048313 -0.000000584 13 1 0.000100216 -0.000070103 -0.000036712 14 6 0.000065910 0.000033707 0.000012908 15 1 -0.000022231 0.000034048 -0.000020180 16 1 -0.000002356 -0.000100056 -0.000071888 17 1 -0.000101229 0.000020552 0.000123176 18 6 0.000058050 -0.000022548 -0.000308863 19 6 -0.000032678 0.000023012 0.000054554 20 6 0.000015866 0.000021527 0.000049349 21 6 0.000132450 0.000032159 -0.000040293 22 6 -0.000133421 -0.000021452 0.000008779 23 6 0.000026092 0.000078764 -0.000032150 24 1 -0.000043689 -0.000043027 0.000062014 25 1 -0.000003072 -0.000003298 0.000001870 26 1 0.000005905 0.000005789 -0.000012296 27 1 0.000000152 0.000001512 0.000014672 28 1 0.000010916 -0.000003699 0.000095625 29 6 -0.000047975 0.000036798 0.000034757 30 1 0.000014871 -0.000029580 0.000005493 31 1 0.000008324 0.000005382 0.000002854 32 1 0.000009805 -0.000007816 -0.000017217 33 1 0.000094545 0.000058536 -0.000020924 34 1 0.000064932 -0.000006738 -0.000014242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589139 RMS 0.000564766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001715862 RMS 0.000213827 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.36D-06 DEPred=-2.39D-05 R= 5.71D-02 Trust test= 5.71D-02 RLast= 3.98D-01 DXMaxT set to 1.55D-01 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00024 0.00090 0.00164 0.00206 0.00254 Eigenvalues --- 0.00313 0.00872 0.01116 0.01753 0.02011 Eigenvalues --- 0.02046 0.02137 0.02156 0.02309 0.02338 Eigenvalues --- 0.02452 0.02517 0.02650 0.02733 0.02962 Eigenvalues --- 0.03127 0.03439 0.03810 0.03867 0.04354 Eigenvalues --- 0.04631 0.05016 0.05151 0.05245 0.05424 Eigenvalues --- 0.06940 0.07100 0.07883 0.08885 0.10785 Eigenvalues --- 0.11719 0.11870 0.12250 0.12355 0.12529 Eigenvalues --- 0.13180 0.13292 0.13346 0.14071 0.14490 Eigenvalues --- 0.14657 0.14743 0.15230 0.15415 0.15846 Eigenvalues --- 0.15952 0.16057 0.16095 0.16275 0.16621 Eigenvalues --- 0.17062 0.18213 0.18792 0.18911 0.19624 Eigenvalues --- 0.19817 0.21487 0.21877 0.22299 0.24233 Eigenvalues --- 0.28298 0.31667 0.32435 0.32817 0.33475 Eigenvalues --- 0.33686 0.33774 0.33813 0.33921 0.33958 Eigenvalues --- 0.34027 0.34103 0.34168 0.34238 0.34365 Eigenvalues --- 0.34587 0.35049 0.35137 0.35145 0.35165 Eigenvalues --- 0.35351 0.35407 0.36576 0.37897 0.41312 Eigenvalues --- 0.41858 0.46057 0.47033 0.50801 0.59334 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.37457638D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37679 0.35125 0.27196 Iteration 1 RMS(Cart)= 0.03946184 RMS(Int)= 0.00054587 Iteration 2 RMS(Cart)= 0.00086260 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52846 0.00009 0.00170 -0.00205 -0.00035 2.52811 R2 2.84113 -0.00001 0.00015 -0.00033 -0.00018 2.84095 R3 2.05827 0.00007 0.00016 -0.00002 0.00014 2.05841 R4 2.87136 -0.00015 -0.00008 -0.00008 -0.00016 2.87120 R5 2.06730 0.00000 0.00003 -0.00003 0.00000 2.06730 R6 2.08441 -0.00002 -0.00014 -0.00010 -0.00024 2.08417 R7 2.92555 -0.00001 -0.00034 -0.00008 -0.00042 2.92513 R8 3.63838 -0.00005 0.00047 -0.00094 -0.00047 3.63791 R9 2.07480 0.00000 -0.00005 -0.00005 -0.00010 2.07470 R10 2.06792 -0.00004 0.00000 0.00005 0.00005 2.06797 R11 2.07298 0.00006 0.00012 0.00010 0.00022 2.07320 R12 3.57637 -0.00005 -0.00003 -0.00034 -0.00037 3.57600 R13 3.58719 -0.00001 0.00045 -0.00044 0.00001 3.58720 R14 3.58746 -0.00003 -0.00032 -0.00026 -0.00058 3.58688 R15 2.07186 0.00003 0.00001 0.00011 0.00012 2.07198 R16 2.07101 0.00003 -0.00012 0.00002 -0.00010 2.07092 R17 2.07097 0.00005 0.00011 0.00008 0.00018 2.07116 R18 2.07263 0.00001 -0.00027 0.00009 -0.00018 2.07245 R19 2.07205 0.00002 0.00007 0.00014 0.00021 2.07226 R20 2.06924 0.00002 0.00021 -0.00015 0.00005 2.06930 R21 2.66228 -0.00001 -0.00019 0.00008 -0.00012 2.66216 R22 2.65722 0.00004 0.00026 -0.00017 0.00009 2.65730 R23 2.63635 0.00006 0.00009 -0.00003 0.00006 2.63640 R24 2.05828 -0.00009 -0.00007 0.00001 -0.00006 2.05822 R25 2.63944 -0.00005 -0.00022 0.00000 -0.00021 2.63923 R26 2.05478 -0.00001 0.00001 -0.00002 -0.00001 2.05477 R27 2.63604 0.00009 0.00018 0.00013 0.00031 2.63635 R28 2.05432 0.00000 -0.00002 0.00001 -0.00001 2.05430 R29 2.64010 -0.00003 -0.00010 -0.00002 -0.00012 2.63998 R30 2.05478 0.00000 -0.00002 0.00001 -0.00001 2.05476 R31 2.05490 0.00008 0.00012 0.00012 0.00023 2.05513 R32 2.07643 -0.00002 0.00005 -0.00004 0.00001 2.07644 R33 2.07672 0.00000 -0.00010 0.00003 -0.00007 2.07665 R34 2.07039 0.00001 0.00003 0.00008 0.00010 2.07049 A1 2.17178 0.00005 0.00034 0.00024 0.00058 2.17237 A2 2.09228 -0.00007 -0.00052 -0.00025 -0.00077 2.09151 A3 2.01862 0.00002 0.00019 0.00001 0.00020 2.01882 A4 2.24815 -0.00021 -0.00119 -0.00056 -0.00175 2.24640 A5 2.03709 0.00016 0.00082 0.00013 0.00095 2.03804 A6 1.99789 0.00007 0.00037 0.00042 0.00079 1.99868 A7 1.88978 -0.00002 0.00029 0.00069 0.00099 1.89077 A8 1.91090 0.00030 0.00066 -0.00011 0.00055 1.91145 A9 2.02568 -0.00027 -0.00072 -0.00051 -0.00123 2.02445 A10 1.84952 0.00059 -0.00050 0.00110 0.00059 1.85011 A11 1.86243 -0.00052 -0.00003 -0.00125 -0.00127 1.86116 A12 1.91674 -0.00002 0.00027 0.00022 0.00049 1.91723 A13 1.93314 -0.00001 0.00007 0.00009 0.00017 1.93331 A14 1.95221 -0.00001 -0.00008 -0.00025 -0.00033 1.95188 A15 1.94498 -0.00003 -0.00004 -0.00046 -0.00049 1.94449 A16 1.87942 0.00003 0.00027 0.00009 0.00036 1.87978 A17 1.86980 0.00002 -0.00013 0.00020 0.00007 1.86986 A18 1.88079 0.00002 -0.00009 0.00037 0.00027 1.88106 A19 1.91960 -0.00006 -0.00158 0.00050 -0.00108 1.91852 A20 1.97512 0.00002 -0.00074 -0.00124 -0.00199 1.97313 A21 1.87346 0.00002 0.00116 -0.00076 0.00040 1.87386 A22 1.90648 0.00003 0.00025 0.00178 0.00203 1.90851 A23 1.92272 0.00000 -0.00039 -0.00075 -0.00114 1.92158 A24 1.86534 -0.00001 0.00139 0.00040 0.00179 1.86713 A25 1.94382 0.00001 0.00017 0.00026 0.00043 1.94425 A26 1.91948 0.00005 0.00024 0.00107 0.00130 1.92079 A27 1.96243 -0.00016 -0.00057 -0.00149 -0.00207 1.96036 A28 1.87908 -0.00001 0.00092 -0.00020 0.00072 1.87980 A29 1.88013 0.00006 -0.00007 0.00017 0.00010 1.88023 A30 1.87560 0.00006 -0.00065 0.00023 -0.00042 1.87518 A31 1.90855 0.00009 0.00234 0.00021 0.00256 1.91110 A32 1.95567 -0.00010 0.00142 -0.00096 0.00047 1.95613 A33 1.96449 -0.00003 -0.00390 0.00129 -0.00261 1.96189 A34 1.87235 0.00004 0.00105 -0.00042 0.00064 1.87299 A35 1.87686 -0.00006 -0.00006 -0.00003 -0.00009 1.87677 A36 1.88204 0.00007 -0.00074 -0.00015 -0.00088 1.88116 A37 2.09982 0.00033 0.00181 -0.00005 0.00177 2.10158 A38 2.13688 -0.00025 -0.00136 0.00006 -0.00130 2.13558 A39 2.04645 -0.00008 -0.00044 -0.00001 -0.00044 2.04601 A40 2.12243 0.00004 0.00017 0.00006 0.00023 2.12266 A41 2.09165 0.00000 0.00047 -0.00024 0.00023 2.09188 A42 2.06911 -0.00005 -0.00064 0.00018 -0.00046 2.06864 A43 2.09354 0.00002 0.00025 -0.00006 0.00018 2.09372 A44 2.09407 0.00001 -0.00028 0.00033 0.00005 2.09412 A45 2.09557 -0.00003 0.00004 -0.00026 -0.00023 2.09534 A46 2.08772 -0.00005 -0.00029 -0.00001 -0.00029 2.08743 A47 2.09741 0.00001 0.00010 0.00000 0.00010 2.09751 A48 2.09805 0.00004 0.00019 0.00001 0.00019 2.09825 A49 2.09505 0.00001 -0.00002 0.00000 -0.00002 2.09504 A50 2.09552 0.00000 0.00015 -0.00019 -0.00004 2.09548 A51 2.09262 -0.00001 -0.00013 0.00019 0.00005 2.09267 A52 2.12117 0.00005 0.00032 0.00002 0.00034 2.12152 A53 2.08958 0.00001 0.00020 -0.00043 -0.00023 2.08935 A54 2.07243 -0.00006 -0.00053 0.00041 -0.00012 2.07232 A55 1.94493 0.00001 0.00005 -0.00008 -0.00003 1.94490 A56 1.94477 -0.00002 0.00011 -0.00001 0.00011 1.94487 A57 1.94552 0.00001 -0.00013 0.00023 0.00010 1.94562 A58 1.85793 0.00001 0.00013 -0.00002 0.00010 1.85803 A59 1.88389 0.00000 -0.00016 -0.00011 -0.00027 1.88363 A60 1.88300 0.00000 0.00000 -0.00003 -0.00003 1.88297 D1 3.12575 -0.00040 0.00171 -0.00038 0.00134 3.12709 D2 -0.02852 0.00046 0.00145 -0.00081 0.00064 -0.02788 D3 0.01982 -0.00039 0.00154 -0.00062 0.00092 0.02074 D4 -3.13446 0.00048 0.00128 -0.00106 0.00022 -3.13423 D5 2.14541 0.00000 -0.00571 0.00070 -0.00501 2.14040 D6 -2.06528 0.00001 -0.00544 0.00062 -0.00483 -2.07010 D7 0.03944 -0.00001 -0.00545 0.00073 -0.00472 0.03472 D8 -1.03048 -0.00002 -0.00556 0.00093 -0.00463 -1.03511 D9 1.04202 -0.00001 -0.00529 0.00084 -0.00444 1.03757 D10 -3.13646 -0.00003 -0.00530 0.00096 -0.00434 -3.14079 D11 -1.30899 0.00172 0.00000 0.00000 0.00000 -1.30899 D12 2.96530 0.00086 0.00008 -0.00162 -0.00154 2.96376 D13 0.78378 0.00085 -0.00029 -0.00143 -0.00172 0.78206 D14 1.84504 0.00086 0.00025 0.00043 0.00068 1.84573 D15 -0.16385 0.00001 0.00033 -0.00119 -0.00085 -0.16470 D16 -2.34537 -0.00001 -0.00004 -0.00100 -0.00103 -2.34641 D17 0.96567 0.00018 0.00127 0.00101 0.00227 0.96794 D18 3.06240 0.00020 0.00161 0.00102 0.00263 3.06503 D19 -1.11412 0.00019 0.00140 0.00100 0.00240 -1.11171 D20 -1.06884 -0.00026 0.00086 -0.00034 0.00052 -1.06832 D21 1.02789 -0.00024 0.00120 -0.00033 0.00087 1.02876 D22 3.13456 -0.00025 0.00100 -0.00035 0.00065 3.13521 D23 -3.07423 0.00004 0.00102 0.00043 0.00146 -3.07277 D24 -0.97750 0.00006 0.00136 0.00044 0.00181 -0.97569 D25 1.12917 0.00005 0.00116 0.00042 0.00158 1.13076 D26 1.03713 0.00029 0.00156 0.00248 0.00404 1.04117 D27 -1.10040 0.00028 0.00292 0.00068 0.00360 -1.09680 D28 3.12901 0.00027 0.00089 0.00140 0.00229 3.13130 D29 -3.13854 -0.00030 0.00146 0.00211 0.00357 -3.13497 D30 1.00711 -0.00031 0.00282 0.00031 0.00313 1.01024 D31 -1.04666 -0.00032 0.00079 0.00103 0.00182 -1.04484 D32 -1.14140 0.00011 0.00100 0.00284 0.00383 -1.13757 D33 3.00425 0.00010 0.00236 0.00104 0.00339 3.00765 D34 0.95048 0.00009 0.00032 0.00176 0.00208 0.95256 D35 -3.10223 -0.00006 -0.02251 -0.00831 -0.03082 -3.13305 D36 -1.02053 -0.00003 -0.02110 -0.00770 -0.02880 -1.04933 D37 1.06880 -0.00002 -0.02214 -0.00765 -0.02979 1.03901 D38 -0.92465 -0.00005 -0.02435 -0.00832 -0.03266 -0.95731 D39 1.15705 -0.00002 -0.02293 -0.00771 -0.03065 1.12641 D40 -3.03680 -0.00002 -0.02397 -0.00767 -0.03164 -3.06844 D41 1.11926 -0.00005 -0.02273 -0.00722 -0.02995 1.08930 D42 -3.08222 -0.00002 -0.02132 -0.00661 -0.02794 -3.11016 D43 -0.99289 -0.00001 -0.02236 -0.00657 -0.02893 -1.02182 D44 -2.96204 0.00000 0.02681 0.00927 0.03609 -2.92595 D45 -0.88842 0.00004 0.03057 0.00829 0.03885 -0.84957 D46 1.23633 0.00004 0.02780 0.00833 0.03614 1.27246 D47 1.17633 0.00004 0.02918 0.00818 0.03736 1.21369 D48 -3.03324 0.00008 0.03293 0.00720 0.04013 -2.99311 D49 -0.90849 0.00008 0.03017 0.00724 0.03741 -0.87108 D50 -0.90353 0.00003 0.02871 0.00788 0.03659 -0.86693 D51 1.17009 0.00008 0.03246 0.00690 0.03936 1.20945 D52 -2.98835 0.00007 0.02970 0.00695 0.03664 -2.95170 D53 1.06178 0.00005 0.07506 -0.01747 0.05760 1.11937 D54 -2.08925 0.00001 0.07744 -0.01595 0.06149 -2.02776 D55 -3.13152 -0.00001 0.07363 -0.01775 0.05588 -3.07564 D56 0.00063 -0.00005 0.07601 -0.01623 0.05978 0.06041 D57 -1.06221 0.00001 0.07453 -0.01580 0.05873 -1.00348 D58 2.06994 -0.00002 0.07691 -0.01428 0.06263 2.13257 D59 3.13266 -0.00002 0.00378 0.00114 0.00492 3.13758 D60 -0.00825 -0.00002 0.00519 0.00162 0.00681 -0.00144 D61 0.00003 0.00001 0.00152 -0.00030 0.00122 0.00125 D62 -3.14088 0.00001 0.00293 0.00018 0.00311 -3.13777 D63 -3.13050 0.00002 -0.00373 -0.00128 -0.00501 -3.13551 D64 0.00938 0.00002 -0.00383 -0.00096 -0.00479 0.00460 D65 0.00193 -0.00001 -0.00141 0.00019 -0.00122 0.00071 D66 -3.14137 -0.00001 -0.00152 0.00052 -0.00100 3.14082 D67 -0.00171 0.00000 -0.00064 0.00038 -0.00026 -0.00197 D68 3.14111 -0.00001 -0.00024 0.00047 0.00023 3.14133 D69 3.13921 0.00000 -0.00203 -0.00009 -0.00213 3.13709 D70 -0.00116 -0.00001 -0.00163 -0.00001 -0.00164 -0.00280 D71 0.00145 -0.00001 -0.00041 -0.00034 -0.00075 0.00070 D72 -3.14041 0.00000 0.00031 -0.00022 0.00009 -3.14032 D73 -3.14136 0.00000 -0.00081 -0.00043 -0.00124 3.14058 D74 -0.00004 0.00000 -0.00009 -0.00030 -0.00040 -0.00044 D75 0.00046 0.00001 0.00052 0.00023 0.00075 0.00122 D76 3.14131 0.00001 0.00113 0.00010 0.00123 -3.14065 D77 -3.14086 0.00000 -0.00020 0.00011 -0.00009 -3.14095 D78 -0.00001 0.00000 0.00041 -0.00003 0.00038 0.00038 D79 -0.00220 0.00000 0.00042 -0.00016 0.00026 -0.00194 D80 3.14108 0.00000 0.00052 -0.00048 0.00004 3.14112 D81 3.14013 0.00000 -0.00019 -0.00002 -0.00022 3.13992 D82 0.00023 0.00000 -0.00009 -0.00035 -0.00043 -0.00020 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.200432 0.001800 NO RMS Displacement 0.039469 0.001200 NO Predicted change in Energy=-1.338442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318833 0.713688 0.286617 2 6 0 0.439002 -0.165336 0.952019 3 6 0 1.530832 0.103398 1.973871 4 1 0 2.426141 0.461856 1.438788 5 6 0 1.942666 -1.225574 2.652290 6 1 0 2.244955 -1.968216 1.902325 7 1 0 2.781631 -1.087924 3.341295 8 1 0 1.110597 -1.659966 3.220245 9 14 0 1.124839 1.423518 3.314935 10 6 0 -0.399454 0.892003 4.302342 11 1 0 -0.657755 1.632351 5.068737 12 1 0 -1.262320 0.788490 3.634731 13 1 0 -0.255055 -0.071537 4.804314 14 6 0 0.833079 3.153677 2.590483 15 1 0 0.826966 3.893309 3.400203 16 1 0 1.623273 3.445105 1.888220 17 1 0 -0.125243 3.230557 2.066282 18 6 0 2.632867 1.549441 4.460692 19 6 0 3.869427 2.006709 3.964284 20 6 0 4.992598 2.113645 4.784906 21 6 0 4.906026 1.765230 6.134592 22 6 0 3.692982 1.310756 6.652541 23 6 0 2.574144 1.204751 5.822711 24 1 0 1.639325 0.847651 6.248519 25 1 0 3.616911 1.038304 7.702436 26 1 0 5.778694 1.848310 6.777489 27 1 0 5.934133 2.469620 4.373692 28 1 0 3.962167 2.288733 2.916363 29 6 0 -1.367250 0.339764 -0.723883 30 1 0 -2.352863 0.738259 -0.446142 31 1 0 -1.133530 0.750782 -1.715881 32 1 0 -1.458928 -0.747523 -0.823210 33 1 0 -0.171405 1.781921 0.440361 34 1 0 0.253253 -1.225121 0.754246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337818 0.000000 3 C 2.576924 1.519372 0.000000 4 H 2.987607 2.139868 1.102898 0.000000 5 C 3.804146 2.505201 1.547911 2.133953 0.000000 6 H 4.046743 2.723036 2.192413 2.480513 1.097882 7 H 4.710599 3.470983 2.203088 2.479461 1.094321 8 H 4.035303 2.798179 2.199886 3.066981 1.097091 9 Si 3.429104 2.928856 1.925097 2.477520 2.850548 10 C 4.020490 3.611874 3.125649 4.045856 3.562629 11 H 4.881340 4.624059 4.087274 4.904794 4.557317 12 H 3.479314 3.316809 3.321070 4.305066 3.910700 13 H 4.585873 3.915442 3.351328 4.335906 3.285268 14 C 3.547992 3.722326 3.189244 3.333189 4.518058 15 H 4.595352 4.755704 4.110143 4.263728 5.292176 16 H 3.714505 3.913342 3.344082 3.121916 4.743528 17 H 3.088578 3.618292 3.539809 3.816937 4.947399 18 C 5.180146 4.479317 3.080552 3.218304 3.383401 19 C 5.721771 5.055624 3.612944 3.293596 3.985146 20 C 7.099703 6.373383 4.891506 4.528975 5.000052 21 C 7.912251 7.109181 5.609387 5.468016 5.463775 22 C 7.548254 6.727792 5.293634 5.432195 5.049612 23 C 6.265684 5.491776 4.137034 4.448885 4.044355 24 H 6.276671 5.524475 4.340311 4.888909 4.162107 25 H 8.401775 7.557512 6.167839 6.401837 5.782060 26 H 8.977673 8.154948 6.645584 6.454734 6.417253 27 H 7.673791 6.989085 5.545017 4.995077 5.705217 28 H 5.265291 4.721630 3.402260 2.807149 4.061831 29 C 1.503366 2.515218 3.966437 4.368280 4.980399 30 H 2.162133 3.250515 4.619805 5.144729 5.648760 31 H 2.162199 3.229523 4.596977 4.765151 5.696480 32 H 2.160248 2.663178 4.181673 4.655426 4.886561 33 H 1.089263 2.103853 2.840194 3.080044 4.290332 34 H 2.074835 1.093966 2.210125 2.834771 2.541001 6 7 8 9 10 6 H 0.000000 7 H 1.770189 0.000000 8 H 1.765984 1.770379 0.000000 9 Si 3.841092 3.008820 3.084970 0.000000 10 C 4.575350 3.868207 3.156538 1.892340 0.000000 11 H 5.604995 4.713102 4.169333 2.509398 1.096447 12 H 4.785565 4.467726 3.434744 2.490795 1.095882 13 H 4.274223 3.520644 2.626288 2.521417 1.096009 14 C 5.357308 4.727765 4.862590 1.898264 3.092696 15 H 6.213840 5.351343 5.563425 2.489150 3.365383 16 H 5.448920 4.899140 5.300837 2.524038 4.054348 17 H 5.715939 5.359558 5.174567 2.527297 3.247151 18 C 4.366878 2.868950 3.762487 1.898095 3.106810 19 C 4.763467 3.338888 4.648574 2.880022 4.424951 20 C 5.702667 4.149992 5.635445 4.194836 5.549730 21 C 6.239552 4.522837 5.884783 4.729124 5.680474 22 C 5.950882 4.189103 5.222505 4.212800 4.737808 23 C 5.054257 3.384795 4.137802 2.904700 3.354343 24 H 5.213952 3.674679 3.967132 3.033518 2.818899 25 H 6.675531 4.923220 5.801061 5.060531 5.264336 26 H 7.128843 5.423217 6.837625 5.816192 6.723867 27 H 6.277905 4.864179 6.453714 5.034343 6.527503 28 H 4.700926 3.602228 4.880166 2.992973 4.784927 29 C 5.027103 5.981403 5.069003 4.867965 5.148256 30 H 5.829256 6.636464 5.584750 5.168142 5.136881 31 H 5.647877 6.654649 5.934066 5.555350 6.064471 32 H 4.757875 5.953261 4.876939 5.339805 5.484689 33 H 4.694641 5.037048 4.606286 3.173622 3.969742 34 H 2.416019 3.619991 2.646748 3.785773 4.182968 11 12 13 14 15 11 H 0.000000 12 H 1.770303 0.000000 13 H 1.770683 1.766961 0.000000 14 C 3.267838 3.327951 4.060429 0.000000 15 H 3.178102 3.749670 4.343075 1.096694 0.000000 16 H 4.313335 4.293548 4.939482 1.096591 1.766659 17 H 3.442756 3.117157 4.291560 1.095024 1.767849 18 C 3.347356 4.053855 3.329525 3.051310 3.143189 19 C 4.674969 5.284646 4.694263 3.524525 3.624088 20 C 5.677913 6.496379 5.684475 4.816509 4.736781 21 C 5.666513 6.726947 5.637385 5.574711 5.352041 22 C 4.641204 5.825372 4.573147 5.298653 5.045922 23 C 3.346116 4.436100 3.266559 4.156551 4.018647 24 H 2.698929 3.905756 2.553294 4.398752 4.248396 25 H 5.055891 6.357320 4.962154 6.193269 5.868906 26 H 6.662908 7.783060 6.632145 6.610152 6.333063 27 H 6.681101 7.427059 6.704399 5.446882 5.390522 28 H 5.138797 5.482886 5.188467 3.262747 3.555032 29 C 5.977342 4.382908 5.653946 4.872841 5.869443 30 H 5.838380 4.224374 5.711730 5.020514 5.904238 31 H 6.858175 5.352294 6.630299 5.309070 6.316117 32 H 6.404742 4.719240 5.794419 5.667977 6.678312 33 H 4.656262 3.518664 4.741981 2.741118 3.770328 34 H 5.254513 3.827372 4.241719 4.783497 5.790385 16 17 18 19 20 16 H 0.000000 17 H 1.770606 0.000000 18 C 3.351184 4.020761 0.000000 19 C 3.379975 4.588856 1.408756 0.000000 20 C 4.638526 5.901754 2.447809 1.395123 0.000000 21 C 5.624067 6.634155 2.831212 2.417248 1.396618 22 C 5.615861 6.268832 2.446430 2.782482 2.412819 23 C 4.626398 5.049885 1.406185 2.403049 2.784250 24 H 5.075355 5.126700 2.162397 3.396247 3.871607 25 H 6.600938 7.111675 3.426151 3.869800 3.400126 26 H 6.612278 7.678708 3.918303 3.403603 2.158411 27 H 5.070765 6.528339 3.428215 2.155207 1.087338 28 H 2.804407 4.279789 2.167612 1.089163 2.141003 29 C 5.040779 4.205269 6.659135 7.223601 8.598900 30 H 5.346580 4.181640 7.042197 7.731605 9.122025 31 H 5.277204 4.633646 7.278300 7.672757 9.035876 32 H 5.867703 5.094408 7.066714 7.674455 9.014401 33 H 2.843123 2.178140 4.907244 5.366273 6.756629 34 H 4.997385 4.660232 5.205621 5.815993 7.060805 21 22 23 24 25 21 C 0.000000 22 C 1.395096 0.000000 23 C 2.418487 1.397016 0.000000 24 H 3.395036 2.143644 1.087529 0.000000 25 H 2.156009 1.087334 2.156023 2.461924 0.000000 26 H 1.087091 2.157491 3.405130 4.291329 2.486954 27 H 2.157299 3.399835 3.871573 4.958945 4.301014 28 H 3.394396 3.871424 3.398305 4.309939 4.958756 29 C 9.403438 8.997801 7.690298 7.609982 9.814921 30 H 9.851508 9.341911 7.986960 7.795384 10.105818 31 H 9.956670 9.676739 8.413281 8.433846 10.552443 32 H 9.758974 9.309433 8.015317 7.883724 10.081664 33 H 7.629211 7.331212 6.069667 6.155185 8.224478 34 H 7.716127 7.283700 6.081130 6.033623 8.044540 26 27 28 29 30 26 H 0.000000 27 H 2.487655 0.000000 28 H 4.289759 2.458695 0.000000 29 C 10.469518 9.155969 6.741852 0.000000 30 H 10.933219 9.741803 7.320520 1.098804 0.000000 31 H 11.005486 9.486262 7.056140 1.098918 1.760445 32 H 10.811667 9.592453 7.252002 1.095657 1.774500 33 H 8.692944 7.295315 4.844983 2.205749 2.575631 34 H 8.732463 7.682701 5.547789 2.694395 3.476728 31 32 33 34 31 H 0.000000 32 H 1.774165 0.000000 33 H 2.576492 3.106833 0.000000 34 H 3.453822 2.376559 3.053057 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2649482 0.3027547 0.2987090 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.3464412773 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002122 -0.000541 -0.001225 Rot= 1.000000 -0.000160 -0.000038 -0.000455 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937624085 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287886 0.000263050 -0.001699331 2 6 -0.002224384 0.000228461 0.002637537 3 6 0.001532150 -0.002584671 -0.001086775 4 1 -0.000678197 0.002053177 0.000129312 5 6 0.000068841 0.000045643 0.000055093 6 1 0.000006211 -0.000010738 -0.000025753 7 1 -0.000018221 -0.000023575 -0.000013890 8 1 0.000016655 -0.000035250 0.000008673 9 14 -0.000044970 -0.000020043 -0.000014647 10 6 -0.000035898 -0.000006683 0.000007127 11 1 0.000005814 -0.000034825 -0.000012600 12 1 -0.000002478 0.000012354 -0.000027408 13 1 0.000010014 -0.000011545 0.000038838 14 6 0.000110147 0.000125986 0.000008659 15 1 -0.000040762 0.000001112 0.000010013 16 1 -0.000025006 -0.000028353 0.000017448 17 1 -0.000088452 -0.000018542 0.000031019 18 6 0.000086880 0.000015917 -0.000146628 19 6 -0.000032325 0.000074352 -0.000071438 20 6 0.000025022 0.000011888 0.000045208 21 6 -0.000020861 0.000018058 0.000005297 22 6 -0.000000819 -0.000005397 -0.000002195 23 6 -0.000012925 -0.000027538 0.000061657 24 1 0.000027874 -0.000008924 0.000043023 25 1 -0.000008885 -0.000013122 0.000003285 26 1 -0.000001472 0.000003637 -0.000003245 27 1 -0.000005685 0.000005290 -0.000015515 28 1 0.000008802 -0.000042076 0.000078972 29 6 -0.000059369 -0.000038995 0.000000212 30 1 0.000007911 -0.000002695 -0.000004047 31 1 0.000008083 0.000008120 -0.000009306 32 1 0.000018557 0.000019646 0.000000475 33 1 0.000022937 0.000025776 -0.000027487 34 1 0.000056927 0.000000503 -0.000021583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002637537 RMS 0.000556672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680978 RMS 0.000205548 Search for a local minimum. Step number 7 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.32D-05 DEPred=-1.34D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.6080D-01 6.1895D-01 Trust test= 9.84D-01 RLast= 2.06D-01 DXMaxT set to 2.61D-01 ITU= 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00024 0.00115 0.00157 0.00192 0.00252 Eigenvalues --- 0.00314 0.00899 0.01143 0.01987 0.01993 Eigenvalues --- 0.02055 0.02140 0.02176 0.02294 0.02436 Eigenvalues --- 0.02515 0.02629 0.02722 0.02789 0.02956 Eigenvalues --- 0.03197 0.03423 0.03832 0.03915 0.04396 Eigenvalues --- 0.04762 0.05024 0.05171 0.05259 0.05427 Eigenvalues --- 0.06948 0.07099 0.08358 0.08975 0.11348 Eigenvalues --- 0.11696 0.11889 0.12261 0.12341 0.12999 Eigenvalues --- 0.13141 0.13287 0.13369 0.14023 0.14485 Eigenvalues --- 0.14682 0.14834 0.15232 0.15412 0.15901 Eigenvalues --- 0.15945 0.16043 0.16106 0.16300 0.16657 Eigenvalues --- 0.17063 0.18358 0.18791 0.19157 0.19640 Eigenvalues --- 0.19822 0.21465 0.21888 0.22291 0.24884 Eigenvalues --- 0.28385 0.31692 0.32242 0.32824 0.33526 Eigenvalues --- 0.33685 0.33804 0.33829 0.33927 0.33968 Eigenvalues --- 0.34041 0.34096 0.34186 0.34232 0.34363 Eigenvalues --- 0.34577 0.35050 0.35136 0.35145 0.35163 Eigenvalues --- 0.35356 0.35409 0.36353 0.37928 0.41360 Eigenvalues --- 0.41853 0.46128 0.47041 0.50794 0.61699 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.06830409D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81233 0.03850 0.03086 0.11832 Iteration 1 RMS(Cart)= 0.00466295 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52811 0.00032 0.00053 -0.00019 0.00034 2.52845 R2 2.84095 0.00003 0.00006 0.00000 0.00006 2.84101 R3 2.05841 0.00002 0.00009 0.00000 0.00009 2.05850 R4 2.87120 -0.00004 -0.00006 -0.00026 -0.00033 2.87087 R5 2.06730 0.00000 0.00002 -0.00002 -0.00001 2.06729 R6 2.08417 0.00005 0.00002 0.00024 0.00026 2.08444 R7 2.92513 0.00006 -0.00001 0.00003 0.00002 2.92515 R8 3.63791 0.00007 0.00003 0.00009 0.00012 3.63803 R9 2.07470 0.00002 0.00001 0.00008 0.00010 2.07479 R10 2.06797 -0.00003 -0.00001 -0.00006 -0.00007 2.06790 R11 2.07320 0.00002 0.00004 0.00005 0.00010 2.07330 R12 3.57600 0.00002 0.00003 0.00012 0.00015 3.57616 R13 3.58720 0.00006 0.00006 0.00030 0.00035 3.58755 R14 3.58688 0.00006 0.00008 0.00031 0.00039 3.58727 R15 2.07198 -0.00003 -0.00003 -0.00005 -0.00008 2.07191 R16 2.07092 0.00002 0.00006 0.00008 0.00014 2.07106 R17 2.07116 0.00002 0.00001 0.00004 0.00005 2.07121 R18 2.07245 0.00000 -0.00001 0.00004 0.00003 2.07248 R19 2.07226 -0.00003 -0.00001 -0.00014 -0.00015 2.07210 R20 2.06930 0.00006 0.00010 0.00014 0.00024 2.06954 R21 2.66216 0.00000 -0.00002 -0.00006 -0.00008 2.66208 R22 2.65730 0.00011 0.00012 0.00026 0.00038 2.65768 R23 2.63640 0.00004 0.00006 0.00011 0.00017 2.63657 R24 2.05822 -0.00009 -0.00011 -0.00025 -0.00036 2.05786 R25 2.63923 0.00000 -0.00004 -0.00003 -0.00007 2.63915 R26 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R27 2.63635 -0.00001 0.00001 -0.00001 0.00001 2.63636 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63998 -0.00002 -0.00002 -0.00006 -0.00009 2.63989 R30 2.05476 0.00001 0.00001 0.00003 0.00004 2.05480 R31 2.05513 0.00000 0.00002 -0.00001 0.00001 2.05515 R32 2.07644 -0.00001 -0.00002 -0.00006 -0.00007 2.07637 R33 2.07665 0.00001 0.00000 0.00008 0.00008 2.07673 R34 2.07049 -0.00002 -0.00001 -0.00007 -0.00008 2.07041 A1 2.17237 -0.00002 -0.00002 -0.00022 -0.00023 2.17213 A2 2.09151 0.00002 0.00003 0.00005 0.00008 2.09159 A3 2.01882 0.00001 -0.00002 0.00016 0.00014 2.01896 A4 2.24640 0.00004 -0.00014 0.00020 0.00005 2.24645 A5 2.03804 0.00001 0.00010 -0.00003 0.00006 2.03810 A6 1.99868 -0.00005 0.00004 -0.00015 -0.00011 1.99857 A7 1.89077 -0.00004 0.00004 -0.00087 -0.00083 1.88994 A8 1.91145 0.00024 -0.00001 0.00059 0.00058 1.91203 A9 2.02445 -0.00015 0.00016 0.00044 0.00060 2.02505 A10 1.85011 0.00059 -0.00046 0.00039 -0.00007 1.85004 A11 1.86116 -0.00053 0.00042 -0.00080 -0.00037 1.86078 A12 1.91723 -0.00005 -0.00020 0.00019 -0.00001 1.91722 A13 1.93331 -0.00002 -0.00004 -0.00007 -0.00011 1.93320 A14 1.95188 0.00003 0.00006 0.00007 0.00013 1.95202 A15 1.94449 0.00004 0.00002 0.00027 0.00029 1.94477 A16 1.87978 -0.00001 -0.00004 -0.00003 -0.00007 1.87971 A17 1.86986 -0.00002 -0.00001 -0.00012 -0.00013 1.86973 A18 1.88106 -0.00003 0.00001 -0.00014 -0.00013 1.88093 A19 1.91852 -0.00001 -0.00017 0.00036 0.00018 1.91870 A20 1.97313 0.00006 0.00052 0.00043 0.00096 1.97409 A21 1.87386 -0.00003 -0.00008 -0.00027 -0.00035 1.87351 A22 1.90851 -0.00005 -0.00054 -0.00048 -0.00102 1.90749 A23 1.92158 0.00004 0.00027 0.00006 0.00034 1.92192 A24 1.86713 -0.00002 0.00002 -0.00011 -0.00009 1.86704 A25 1.94425 0.00000 -0.00006 -0.00019 -0.00025 1.94400 A26 1.92079 -0.00004 -0.00026 -0.00033 -0.00058 1.92020 A27 1.96036 0.00002 0.00038 0.00028 0.00066 1.96102 A28 1.87980 0.00001 0.00003 -0.00015 -0.00012 1.87968 A29 1.88023 -0.00002 -0.00002 -0.00014 -0.00016 1.88007 A30 1.87518 0.00002 -0.00009 0.00054 0.00045 1.87563 A31 1.91110 0.00002 -0.00006 -0.00020 -0.00026 1.91084 A32 1.95613 -0.00001 0.00052 -0.00007 0.00046 1.95659 A33 1.96189 -0.00005 -0.00052 -0.00033 -0.00085 1.96104 A34 1.87299 0.00002 0.00011 0.00032 0.00043 1.87342 A35 1.87677 -0.00001 -0.00009 -0.00018 -0.00026 1.87650 A36 1.88116 0.00004 0.00004 0.00048 0.00051 1.88167 A37 2.10158 0.00006 0.00006 0.00048 0.00055 2.10213 A38 2.13558 -0.00003 0.00001 -0.00036 -0.00035 2.13523 A39 2.04601 -0.00003 -0.00007 -0.00013 -0.00020 2.04581 A40 2.12266 0.00000 0.00002 0.00004 0.00006 2.12272 A41 2.09188 0.00001 0.00001 0.00005 0.00006 2.09194 A42 2.06864 -0.00001 -0.00004 -0.00008 -0.00012 2.06853 A43 2.09372 0.00001 0.00002 0.00005 0.00007 2.09379 A44 2.09412 -0.00002 -0.00003 -0.00018 -0.00020 2.09391 A45 2.09534 0.00001 0.00001 0.00012 0.00013 2.09548 A46 2.08743 0.00001 -0.00002 -0.00004 -0.00006 2.08737 A47 2.09751 0.00000 0.00000 0.00001 0.00001 2.09752 A48 2.09825 0.00000 0.00001 0.00003 0.00005 2.09830 A49 2.09504 0.00000 0.00000 0.00002 0.00002 2.09506 A50 2.09548 0.00001 0.00001 0.00009 0.00010 2.09558 A51 2.09267 -0.00001 -0.00001 -0.00011 -0.00013 2.09254 A52 2.12152 0.00001 0.00004 0.00007 0.00010 2.12162 A53 2.08935 0.00005 0.00005 0.00030 0.00035 2.08970 A54 2.07232 -0.00006 -0.00008 -0.00037 -0.00045 2.07187 A55 1.94490 0.00001 0.00000 0.00006 0.00006 1.94496 A56 1.94487 -0.00001 0.00002 -0.00013 -0.00011 1.94476 A57 1.94562 -0.00001 -0.00003 -0.00009 -0.00011 1.94551 A58 1.85803 0.00000 0.00000 0.00001 0.00001 1.85804 A59 1.88363 0.00001 -0.00001 0.00018 0.00016 1.88379 A60 1.88297 0.00000 0.00002 -0.00002 0.00000 1.88297 D1 3.12709 -0.00042 0.00045 -0.00110 -0.00066 3.12643 D2 -0.02788 0.00045 0.00004 0.00039 0.00044 -0.02744 D3 0.02074 -0.00041 0.00080 -0.00086 -0.00006 0.02068 D4 -3.13423 0.00046 0.00040 0.00064 0.00104 -3.13319 D5 2.14040 0.00001 -0.00009 0.00097 0.00088 2.14128 D6 -2.07010 0.00001 -0.00007 0.00093 0.00086 -2.06925 D7 0.03472 0.00000 -0.00005 0.00076 0.00071 0.03542 D8 -1.03511 0.00000 -0.00043 0.00073 0.00030 -1.03481 D9 1.03757 0.00000 -0.00041 0.00069 0.00028 1.03785 D10 -3.14079 -0.00001 -0.00039 0.00052 0.00013 -3.14067 D11 -1.30899 0.00168 0.00000 0.00000 0.00000 -1.30899 D12 2.96376 0.00088 0.00053 -0.00030 0.00023 2.96399 D13 0.78206 0.00086 0.00069 -0.00139 -0.00071 0.78135 D14 1.84573 0.00082 0.00039 -0.00147 -0.00108 1.84465 D15 -0.16470 0.00002 0.00092 -0.00177 -0.00085 -0.16555 D16 -2.34641 0.00000 0.00108 -0.00286 -0.00178 -2.34819 D17 0.96794 0.00015 0.00007 -0.00054 -0.00046 0.96748 D18 3.06503 0.00015 0.00004 -0.00057 -0.00053 3.06449 D19 -1.11171 0.00015 0.00011 -0.00052 -0.00041 -1.11213 D20 -1.06832 -0.00024 0.00028 -0.00002 0.00026 -1.06806 D21 1.02876 -0.00024 0.00025 -0.00006 0.00019 1.02896 D22 3.13521 -0.00024 0.00031 0.00000 0.00031 3.13552 D23 -3.07277 0.00009 0.00012 0.00061 0.00074 -3.07203 D24 -0.97569 0.00009 0.00009 0.00058 0.00067 -0.97502 D25 1.13076 0.00010 0.00016 0.00063 0.00079 1.13155 D26 1.04117 0.00022 0.00125 0.00211 0.00336 1.04454 D27 -1.09680 0.00025 0.00172 0.00216 0.00388 -1.09292 D28 3.13130 0.00025 0.00144 0.00223 0.00366 3.13496 D29 -3.13497 -0.00032 0.00172 0.00068 0.00240 -3.13257 D30 1.01024 -0.00030 0.00219 0.00073 0.00292 1.01316 D31 -1.04484 -0.00029 0.00191 0.00080 0.00271 -1.04214 D32 -1.13757 0.00006 0.00131 0.00081 0.00212 -1.13545 D33 3.00765 0.00008 0.00178 0.00086 0.00263 3.01028 D34 0.95256 0.00009 0.00150 0.00092 0.00242 0.95498 D35 -3.13305 -0.00001 0.00334 -0.00016 0.00319 -3.12986 D36 -1.04933 -0.00003 0.00317 -0.00068 0.00249 -1.04684 D37 1.03901 -0.00001 0.00314 -0.00004 0.00310 1.04211 D38 -0.95731 0.00003 0.00351 0.00030 0.00382 -0.95349 D39 1.12641 0.00001 0.00334 -0.00022 0.00312 1.12953 D40 -3.06844 0.00003 0.00331 0.00042 0.00373 -3.06471 D41 1.08930 0.00000 0.00338 -0.00008 0.00330 1.09260 D42 -3.11016 -0.00001 0.00321 -0.00060 0.00260 -3.10756 D43 -1.02182 0.00001 0.00317 0.00004 0.00321 -1.01861 D44 -2.92595 -0.00001 0.00204 0.00035 0.00240 -2.92356 D45 -0.84957 0.00002 0.00247 0.00058 0.00305 -0.84651 D46 1.27246 0.00002 0.00252 0.00092 0.00344 1.27590 D47 1.21369 -0.00001 0.00230 -0.00005 0.00225 1.21594 D48 -2.99311 0.00002 0.00273 0.00017 0.00290 -2.99021 D49 -0.87108 0.00002 0.00278 0.00051 0.00329 -0.86779 D50 -0.86693 -0.00002 0.00226 0.00020 0.00246 -0.86448 D51 1.20945 0.00001 0.00269 0.00042 0.00311 1.21257 D52 -2.95170 0.00001 0.00274 0.00076 0.00350 -2.94820 D53 1.11937 0.00002 0.00515 -0.00864 -0.00348 1.11589 D54 -2.02776 0.00001 0.00511 -0.00970 -0.00458 -2.03234 D55 -3.07564 0.00002 0.00505 -0.00833 -0.00328 -3.07892 D56 0.06041 0.00001 0.00501 -0.00939 -0.00438 0.05603 D57 -1.00348 -0.00003 0.00456 -0.00894 -0.00437 -1.00785 D58 2.13257 -0.00004 0.00453 -0.01000 -0.00547 2.12710 D59 3.13758 -0.00001 0.00003 -0.00125 -0.00122 3.13636 D60 -0.00144 -0.00003 0.00007 -0.00201 -0.00194 -0.00338 D61 0.00125 0.00000 0.00007 -0.00024 -0.00017 0.00107 D62 -3.13777 -0.00002 0.00010 -0.00100 -0.00090 -3.13867 D63 -3.13551 0.00001 -0.00003 0.00126 0.00123 -3.13428 D64 0.00460 0.00001 -0.00014 0.00124 0.00110 0.00570 D65 0.00071 0.00000 -0.00007 0.00023 0.00017 0.00088 D66 3.14082 0.00000 -0.00018 0.00021 0.00003 3.14085 D67 -0.00197 0.00000 -0.00007 0.00004 -0.00003 -0.00200 D68 3.14133 -0.00001 -0.00005 -0.00021 -0.00026 3.14107 D69 3.13709 0.00001 -0.00011 0.00079 0.00068 3.13776 D70 -0.00280 0.00001 -0.00008 0.00053 0.00045 -0.00235 D71 0.00070 0.00001 0.00007 0.00018 0.00025 0.00095 D72 -3.14032 0.00000 0.00003 -0.00007 -0.00004 -3.14036 D73 3.14058 0.00001 0.00005 0.00043 0.00048 3.14106 D74 -0.00044 0.00000 0.00000 0.00019 0.00019 -0.00025 D75 0.00122 -0.00001 -0.00007 -0.00019 -0.00026 0.00096 D76 -3.14065 -0.00001 0.00000 -0.00030 -0.00030 -3.14094 D77 -3.14095 0.00000 -0.00002 0.00006 0.00003 -3.14091 D78 0.00038 0.00000 0.00004 -0.00005 -0.00001 0.00037 D79 -0.00194 0.00000 0.00007 -0.00002 0.00004 -0.00190 D80 3.14112 0.00001 0.00018 0.00000 0.00018 3.14129 D81 3.13992 0.00000 0.00000 0.00009 0.00008 3.14000 D82 -0.00020 0.00001 0.00011 0.00011 0.00022 0.00001 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.017359 0.001800 NO RMS Displacement 0.004664 0.001200 NO Predicted change in Energy=-9.432197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316979 0.715547 0.285234 2 6 0 0.439212 -0.164834 0.951074 3 6 0 1.529411 0.101936 1.974923 4 1 0 2.425552 0.460265 1.440860 5 6 0 1.939936 -1.227700 2.652860 6 1 0 2.242784 -1.969876 1.902585 7 1 0 2.778177 -1.091044 3.342886 8 1 0 1.107168 -1.662455 3.219612 9 14 0 1.123672 1.421672 3.316532 10 6 0 -0.399336 0.889186 4.305555 11 1 0 -0.659023 1.631040 5.069964 12 1 0 -1.261910 0.782814 3.637894 13 1 0 -0.253360 -0.072747 4.810208 14 6 0 0.828727 3.152310 2.594026 15 1 0 0.825422 3.891303 3.404366 16 1 0 1.615617 3.444494 1.888502 17 1 0 -0.132290 3.228617 2.074430 18 6 0 2.633365 1.548569 4.460331 19 6 0 3.870235 2.002779 3.962014 20 6 0 4.993842 2.111486 4.781958 21 6 0 4.907424 1.768031 6.132886 22 6 0 3.694150 1.316393 6.652784 23 6 0 2.574951 1.208577 5.823750 24 1 0 1.640139 0.853861 6.251582 25 1 0 3.618098 1.047490 7.703615 26 1 0 5.780421 1.852489 6.775152 27 1 0 5.935585 2.464821 4.368937 28 1 0 3.963223 2.280320 2.913119 29 6 0 -1.363360 0.343118 -0.727971 30 1 0 -2.349285 0.742195 -0.452335 31 1 0 -1.126896 0.754667 -1.719145 32 1 0 -1.455473 -0.744000 -0.828249 33 1 0 -0.169133 1.783574 0.440333 34 1 0 0.253806 -1.224271 0.751140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337997 0.000000 3 C 2.576960 1.519199 0.000000 4 H 2.986991 2.139202 1.103037 0.000000 5 C 3.804671 2.505580 1.547921 2.134008 0.000000 6 H 4.047184 2.723311 2.192382 2.480358 1.097933 7 H 4.710944 3.471223 2.203166 2.479638 1.094285 8 H 4.036540 2.799160 2.200139 3.067251 1.097142 9 Si 3.429702 2.929314 1.925161 2.477366 2.850599 10 C 4.024912 3.614784 3.125968 4.046040 3.561572 11 H 4.883519 4.625638 4.087380 4.904661 4.557341 12 H 3.483927 3.318261 3.319720 4.304459 3.906951 13 H 4.593565 3.921868 3.353748 4.337415 3.286124 14 C 3.546968 3.722158 3.190460 3.335678 4.519152 15 H 4.595594 4.756053 4.110743 4.264715 5.292550 16 H 3.708443 3.910236 3.344786 3.124420 4.745400 17 H 3.090446 3.619952 3.542216 3.822008 4.948481 18 C 5.179758 4.479391 3.080377 3.216333 3.384592 19 C 5.719129 5.053338 3.611260 3.289784 3.984461 20 C 7.097464 6.371967 4.890811 4.526100 5.000957 21 C 7.911836 7.109998 5.610304 5.466722 5.467263 22 C 7.549560 6.730390 5.295601 5.431983 5.054608 23 C 6.267495 5.494598 4.138995 4.448822 4.048855 24 H 6.280664 5.529498 4.343670 4.890279 4.168162 25 H 8.404010 7.561207 6.170462 6.402272 5.788164 26 H 8.977191 8.155856 6.646633 6.453534 6.421073 27 H 7.670147 6.986200 5.543366 4.991214 5.704809 28 H 5.260649 4.716678 3.398384 2.800818 4.058033 29 C 1.503397 2.515248 3.966349 4.367311 4.980889 30 H 2.162172 3.250842 4.620151 5.144195 5.649791 31 H 2.162182 3.229279 4.596537 4.763632 5.696460 32 H 2.160160 2.662941 4.181257 4.654188 4.886808 33 H 1.089310 2.104099 2.840409 3.079707 4.290829 34 H 2.075031 1.093963 2.209895 2.833700 2.541572 6 7 8 9 10 6 H 0.000000 7 H 1.770158 0.000000 8 H 1.765981 1.770304 0.000000 9 Si 3.841127 3.008625 3.085693 0.000000 10 C 4.574855 3.865829 3.155898 1.892422 0.000000 11 H 5.605298 4.712418 4.170172 2.509254 1.096405 12 H 4.782413 4.463258 3.430281 2.490464 1.095956 13 H 4.275992 3.518548 2.628346 2.522017 1.096037 14 C 5.358586 4.729398 4.863214 1.898451 3.091797 15 H 6.214312 5.351711 5.563968 2.489125 3.365246 16 H 5.450591 4.902844 5.302009 2.524498 4.053614 17 H 5.717940 5.360903 5.174001 2.526917 3.243790 18 C 4.367388 2.870054 3.765546 1.898303 3.107413 19 C 4.761495 3.338810 4.649692 2.880615 4.425760 20 C 5.702336 4.151663 5.638244 4.195419 5.550437 21 C 6.242412 4.526821 5.890445 4.729545 5.680952 22 C 5.955705 4.194065 5.229979 4.212958 4.737997 23 C 5.058502 3.388841 4.144725 2.904783 3.354595 24 H 5.220196 3.679443 3.976022 3.033754 2.819171 25 H 6.681911 4.928971 5.809893 5.060501 5.264185 26 H 7.132129 5.427551 6.843683 5.816612 6.724304 27 H 6.275844 4.864791 6.455151 5.034901 6.528237 28 H 4.695238 3.599324 4.878162 2.993839 4.786027 29 C 5.027329 5.981725 5.070428 4.868944 5.154020 30 H 5.829929 6.637419 5.586824 5.169862 5.144067 31 H 5.647548 6.654352 5.935051 5.555897 6.069963 32 H 4.757870 5.953369 4.878100 5.340537 5.489870 33 H 4.695094 5.037348 4.607434 3.174089 3.974024 34 H 2.416151 3.620407 2.648317 3.786676 4.186545 11 12 13 14 15 11 H 0.000000 12 H 1.770249 0.000000 13 H 1.770571 1.767335 0.000000 14 C 3.264649 3.327903 4.059972 0.000000 15 H 3.175937 3.751559 4.342102 1.096709 0.000000 16 H 4.310951 4.292444 4.939679 1.096509 1.766887 17 H 3.435538 3.114870 4.289306 1.095152 1.767793 18 C 3.349369 4.054127 3.329303 3.051524 3.141994 19 C 4.677598 5.285100 4.693749 3.527547 3.626070 20 C 5.680551 6.496821 5.683732 4.818563 4.737218 21 C 5.668677 6.727282 5.636633 5.574543 5.349379 22 C 4.642675 5.825529 4.572486 5.296674 5.041030 23 C 3.347425 4.436298 3.266252 4.154337 4.013887 24 H 2.699328 3.906187 2.553723 4.395335 4.242223 25 H 5.056719 6.357249 4.961343 6.190214 5.862581 26 H 6.665069 7.783381 6.631294 6.609888 6.330164 27 H 6.683972 7.427483 6.703508 5.450041 5.392497 28 H 5.141858 5.483597 5.188010 3.269136 3.561234 29 C 5.980876 4.389124 5.663610 4.871599 5.869974 30 H 5.843185 4.232495 5.722883 5.018838 5.905064 31 H 6.861408 5.358814 6.639286 5.308163 6.316675 32 H 6.408125 4.723882 5.804124 5.666637 6.678588 33 H 4.657976 3.524214 4.748561 2.739992 3.770563 34 H 5.257213 3.828725 4.249619 4.783432 5.790979 16 17 18 19 20 16 H 0.000000 17 H 1.770975 0.000000 18 C 3.353304 4.020440 0.000000 19 C 3.385454 4.591935 1.408714 0.000000 20 C 4.643426 5.903891 2.447892 1.395213 0.000000 21 C 5.626839 6.633484 2.831422 2.417344 1.396580 22 C 5.616716 6.265746 2.446634 2.782512 2.412750 23 C 4.626643 5.046496 1.406385 2.403036 2.784172 24 H 5.074293 5.121481 2.162798 3.396390 3.871529 25 H 6.600840 7.107070 3.426320 3.869848 3.400123 26 H 6.615090 7.677934 3.918510 3.403695 2.158380 27 H 5.076854 6.532019 3.428196 2.155166 1.087342 28 H 2.813609 4.286712 2.167452 1.088970 2.140850 29 C 5.033763 4.206554 6.659235 7.220870 8.596538 30 H 5.338762 4.181136 7.043531 7.730329 9.121091 31 H 5.269882 4.636904 7.277071 7.668420 9.031541 32 H 5.861383 5.094904 7.067075 7.671674 9.012319 33 H 2.835697 2.181692 4.906079 5.363467 6.753780 34 H 4.994545 4.661371 5.206635 5.813959 7.059937 21 22 23 24 25 21 C 0.000000 22 C 1.395100 0.000000 23 C 2.418468 1.396971 0.000000 24 H 3.394841 2.143329 1.087537 0.000000 25 H 2.156091 1.087354 2.155921 2.461344 0.000000 26 H 1.087089 2.157522 3.405118 4.291075 2.487109 27 H 2.157348 3.399835 3.871498 4.958871 4.301122 28 H 3.394239 3.871259 3.398192 4.310086 4.958612 29 C 9.403429 9.000068 7.693138 7.615512 9.818488 30 H 9.852782 9.345348 7.990923 7.801953 10.110508 31 H 9.954613 9.677149 8.414569 8.437938 10.554104 32 H 9.759824 9.312878 8.019100 7.890499 10.086787 33 H 7.627374 7.330604 6.069744 6.156983 8.224366 34 H 7.718369 7.288370 6.085872 6.041144 8.050855 26 27 28 29 30 26 H 0.000000 27 H 2.487749 0.000000 28 H 4.289586 2.458386 0.000000 29 C 10.469416 9.151760 6.736674 0.000000 30 H 10.934415 9.739157 7.317094 1.098766 0.000000 31 H 11.003150 9.479874 7.049454 1.098959 1.760454 32 H 10.812568 9.588276 7.246145 1.095613 1.774539 33 H 8.690907 7.291475 4.841260 2.205907 2.575731 34 H 8.734910 7.679875 5.542210 2.694384 3.477272 31 32 33 34 31 H 0.000000 32 H 1.774165 0.000000 33 H 2.576685 3.106864 0.000000 34 H 3.453236 2.376292 3.053295 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639922 0.3027322 0.2986510 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2649062706 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000315 -0.000384 0.000279 Rot= 1.000000 0.000009 -0.000036 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937625103 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001408266 0.000138327 -0.001613360 2 6 -0.002372177 0.000301516 0.002521999 3 6 0.001668615 -0.002434996 -0.001118760 4 1 -0.000698210 0.002025458 0.000205758 5 6 0.000002920 -0.000016999 0.000014053 6 1 0.000003722 0.000009230 -0.000004716 7 1 0.000005490 0.000002733 -0.000006422 8 1 0.000021975 0.000003565 -0.000015677 9 14 0.000017198 -0.000004735 0.000028978 10 6 -0.000015825 -0.000022412 -0.000018187 11 1 -0.000003659 -0.000009841 0.000006926 12 1 0.000016204 -0.000011514 0.000014582 13 1 0.000004236 -0.000001298 -0.000013340 14 6 -0.000020460 0.000022297 0.000021590 15 1 -0.000007739 -0.000006186 -0.000004805 16 1 -0.000009220 0.000001942 -0.000001344 17 1 -0.000005731 -0.000010257 0.000010477 18 6 0.000013871 -0.000027329 0.000030318 19 6 -0.000000769 0.000002070 0.000041249 20 6 -0.000016449 0.000008151 -0.000011355 21 6 -0.000005220 0.000006509 0.000004236 22 6 0.000008363 -0.000001936 0.000005948 23 6 -0.000025745 0.000005562 -0.000021259 24 1 0.000009366 -0.000005260 -0.000007333 25 1 0.000003007 -0.000004058 -0.000006726 26 1 -0.000001323 0.000005593 -0.000000728 27 1 -0.000004145 0.000010715 0.000000285 28 1 0.000003084 0.000017783 -0.000046271 29 6 -0.000002032 0.000008556 -0.000016253 30 1 -0.000011983 -0.000004171 0.000003600 31 1 -0.000004714 -0.000000469 0.000007856 32 1 0.000003476 -0.000003177 -0.000004037 33 1 -0.000000457 -0.000005943 -0.000000501 34 1 0.000016067 0.000000572 -0.000006781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521999 RMS 0.000553925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660356 RMS 0.000200313 Search for a local minimum. Step number 8 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.02D-06 DEPred=-9.43D-07 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 4.3861D-01 5.9470D-02 Trust test= 1.08D+00 RLast= 1.98D-02 DXMaxT set to 2.61D-01 ITU= 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00020 0.00111 0.00141 0.00195 0.00254 Eigenvalues --- 0.00313 0.00898 0.01165 0.02001 0.02013 Eigenvalues --- 0.02053 0.02140 0.02177 0.02336 0.02441 Eigenvalues --- 0.02515 0.02624 0.02714 0.02744 0.03045 Eigenvalues --- 0.03219 0.03500 0.03859 0.03916 0.04378 Eigenvalues --- 0.04774 0.05082 0.05178 0.05258 0.05426 Eigenvalues --- 0.06949 0.07101 0.08325 0.08982 0.11518 Eigenvalues --- 0.11722 0.11879 0.12262 0.12365 0.12938 Eigenvalues --- 0.13145 0.13287 0.13408 0.14046 0.14490 Eigenvalues --- 0.14679 0.14833 0.15229 0.15398 0.15923 Eigenvalues --- 0.15960 0.16051 0.16128 0.16334 0.16676 Eigenvalues --- 0.17067 0.18463 0.18798 0.19177 0.19638 Eigenvalues --- 0.19844 0.21552 0.21885 0.22313 0.25353 Eigenvalues --- 0.28340 0.31737 0.32605 0.32971 0.33570 Eigenvalues --- 0.33704 0.33813 0.33824 0.33947 0.33974 Eigenvalues --- 0.34045 0.34107 0.34177 0.34242 0.34363 Eigenvalues --- 0.34602 0.35053 0.35136 0.35145 0.35169 Eigenvalues --- 0.35357 0.35408 0.37626 0.37916 0.41610 Eigenvalues --- 0.41985 0.46446 0.47045 0.50881 0.64722 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.56495717D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13102 -0.07530 0.00366 -0.06257 0.00319 Iteration 1 RMS(Cart)= 0.01295961 RMS(Int)= 0.00005704 Iteration 2 RMS(Cart)= 0.00009488 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52845 0.00011 -0.00011 0.00021 0.00011 2.52855 R2 2.84101 0.00002 -0.00002 0.00005 0.00003 2.84104 R3 2.05850 -0.00001 0.00004 -0.00006 -0.00002 2.05848 R4 2.87087 0.00001 -0.00008 0.00005 -0.00003 2.87084 R5 2.06729 0.00000 0.00000 -0.00001 -0.00001 2.06728 R6 2.08444 -0.00001 0.00004 0.00001 0.00005 2.08449 R7 2.92515 0.00002 0.00001 0.00006 0.00007 2.92521 R8 3.63803 0.00000 -0.00015 0.00000 -0.00015 3.63788 R9 2.07479 -0.00001 0.00002 0.00000 0.00001 2.07481 R10 2.06790 0.00000 -0.00001 -0.00001 -0.00002 2.06788 R11 2.07330 -0.00002 0.00004 -0.00008 -0.00004 2.07326 R12 3.57616 0.00000 -0.00001 -0.00001 -0.00002 3.57614 R13 3.58755 0.00001 -0.00002 0.00015 0.00012 3.58768 R14 3.58727 -0.00001 0.00007 -0.00007 0.00001 3.58728 R15 2.07191 0.00001 -0.00001 0.00002 0.00000 2.07191 R16 2.07106 -0.00002 0.00006 -0.00006 0.00000 2.07106 R17 2.07121 -0.00001 0.00002 -0.00004 -0.00002 2.07119 R18 2.07248 -0.00001 0.00003 -0.00004 -0.00001 2.07247 R19 2.07210 0.00000 -0.00001 -0.00001 -0.00002 2.07209 R20 2.06954 0.00000 0.00005 0.00001 0.00006 2.06960 R21 2.66208 0.00000 0.00000 0.00002 0.00002 2.66210 R22 2.65768 -0.00003 0.00007 -0.00009 -0.00002 2.65766 R23 2.63657 -0.00002 0.00005 -0.00006 -0.00001 2.63656 R24 2.05786 0.00005 -0.00010 0.00015 0.00005 2.05790 R25 2.63915 0.00001 -0.00002 0.00006 0.00004 2.63919 R26 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R27 2.63636 0.00000 0.00002 -0.00004 -0.00002 2.63634 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63989 0.00000 -0.00002 0.00003 0.00001 2.63991 R30 2.05480 -0.00001 0.00001 -0.00001 0.00000 2.05480 R31 2.05515 -0.00001 0.00003 -0.00005 -0.00002 2.05512 R32 2.07637 0.00001 -0.00003 0.00003 0.00000 2.07637 R33 2.07673 -0.00001 0.00002 -0.00002 0.00001 2.07674 R34 2.07041 0.00000 -0.00001 -0.00001 -0.00001 2.07040 A1 2.17213 0.00001 -0.00002 -0.00002 -0.00005 2.17208 A2 2.09159 -0.00001 0.00002 -0.00001 0.00001 2.09160 A3 2.01896 0.00000 0.00000 0.00004 0.00003 2.01899 A4 2.24645 0.00000 -0.00008 0.00009 0.00002 2.24647 A5 2.03810 0.00002 0.00003 0.00000 0.00003 2.03813 A6 1.99857 -0.00001 0.00005 -0.00009 -0.00004 1.99853 A7 1.88994 0.00001 0.00000 -0.00034 -0.00034 1.88960 A8 1.91203 0.00021 0.00001 0.00013 0.00014 1.91216 A9 2.02505 -0.00019 0.00014 0.00008 0.00021 2.02526 A10 1.85004 0.00058 -0.00005 0.00013 0.00008 1.85012 A11 1.86078 -0.00054 -0.00001 -0.00004 -0.00005 1.86074 A12 1.91722 -0.00002 -0.00009 0.00003 -0.00006 1.91715 A13 1.93320 0.00000 -0.00003 0.00000 -0.00003 1.93316 A14 1.95202 0.00000 0.00002 0.00002 0.00003 1.95205 A15 1.94477 0.00000 -0.00002 0.00004 0.00001 1.94478 A16 1.87971 0.00000 -0.00003 0.00002 -0.00002 1.87970 A17 1.86973 0.00000 0.00002 -0.00003 -0.00002 1.86972 A18 1.88093 0.00000 0.00005 -0.00003 0.00002 1.88094 A19 1.91870 0.00000 0.00012 0.00006 0.00018 1.91888 A20 1.97409 0.00000 0.00027 0.00000 0.00027 1.97436 A21 1.87351 0.00000 -0.00029 -0.00017 -0.00046 1.87305 A22 1.90749 0.00000 -0.00017 -0.00013 -0.00029 1.90720 A23 1.92192 0.00001 0.00010 0.00013 0.00023 1.92214 A24 1.86704 0.00000 -0.00003 0.00011 0.00008 1.86712 A25 1.94400 0.00000 -0.00003 0.00023 0.00019 1.94419 A26 1.92020 0.00000 -0.00006 -0.00013 -0.00020 1.92001 A27 1.96102 -0.00001 0.00010 -0.00017 -0.00007 1.96095 A28 1.87968 0.00000 -0.00010 -0.00014 -0.00024 1.87944 A29 1.88007 0.00000 0.00000 0.00004 0.00004 1.88011 A30 1.87563 0.00000 0.00009 0.00018 0.00027 1.87591 A31 1.91084 0.00001 -0.00019 0.00011 -0.00008 1.91076 A32 1.95659 0.00000 0.00010 -0.00028 -0.00018 1.95641 A33 1.96104 -0.00001 0.00007 -0.00004 0.00003 1.96107 A34 1.87342 0.00000 -0.00002 0.00000 -0.00002 1.87340 A35 1.87650 0.00000 -0.00008 0.00006 -0.00003 1.87648 A36 1.88167 0.00000 0.00011 0.00017 0.00029 1.88196 A37 2.10213 -0.00001 -0.00002 -0.00002 -0.00004 2.10209 A38 2.13523 -0.00001 0.00006 -0.00011 -0.00006 2.13517 A39 2.04581 0.00002 -0.00004 0.00012 0.00009 2.04589 A40 2.12272 -0.00001 0.00002 -0.00007 -0.00005 2.12267 A41 2.09194 0.00001 -0.00005 0.00003 -0.00003 2.09191 A42 2.06853 0.00000 0.00004 0.00004 0.00008 2.06860 A43 2.09379 0.00000 -0.00001 -0.00001 -0.00002 2.09378 A44 2.09391 0.00000 0.00003 0.00000 0.00003 2.09395 A45 2.09548 0.00000 -0.00002 0.00001 -0.00001 2.09546 A46 2.08737 0.00000 0.00000 0.00004 0.00004 2.08741 A47 2.09752 0.00000 0.00000 -0.00002 -0.00003 2.09749 A48 2.09830 0.00000 0.00000 -0.00002 -0.00001 2.09828 A49 2.09506 0.00000 0.00001 -0.00001 -0.00001 2.09505 A50 2.09558 0.00000 -0.00002 0.00001 -0.00001 2.09557 A51 2.09254 0.00000 0.00001 0.00000 0.00002 2.09256 A52 2.12162 -0.00001 0.00001 -0.00006 -0.00005 2.12157 A53 2.08970 0.00000 -0.00001 0.00002 0.00001 2.08971 A54 2.07187 0.00001 0.00000 0.00005 0.00004 2.07191 A55 1.94496 0.00000 -0.00001 0.00004 0.00003 1.94498 A56 1.94476 0.00000 -0.00001 -0.00002 -0.00003 1.94473 A57 1.94551 0.00000 0.00002 -0.00003 -0.00001 1.94550 A58 1.85804 0.00000 -0.00001 0.00000 -0.00001 1.85804 A59 1.88379 0.00000 0.00001 0.00001 0.00002 1.88381 A60 1.88297 0.00000 0.00001 0.00000 0.00000 1.88297 D1 3.12643 -0.00042 -0.00002 -0.00023 -0.00024 3.12619 D2 -0.02744 0.00043 -0.00015 0.00021 0.00006 -0.02738 D3 0.02068 -0.00042 0.00023 -0.00028 -0.00006 0.02062 D4 -3.13319 0.00043 0.00010 0.00015 0.00025 -3.13294 D5 2.14128 0.00000 0.00056 -0.00015 0.00042 2.14169 D6 -2.06925 0.00000 0.00054 -0.00013 0.00041 -2.06884 D7 0.03542 0.00000 0.00055 -0.00017 0.00038 0.03580 D8 -1.03481 0.00000 0.00033 -0.00009 0.00024 -1.03458 D9 1.03785 0.00000 0.00030 -0.00008 0.00023 1.03808 D10 -3.14067 0.00000 0.00032 -0.00012 0.00020 -3.14046 D11 -1.30899 0.00166 0.00000 0.00000 0.00000 -1.30899 D12 2.96399 0.00085 0.00006 -0.00004 0.00002 2.96401 D13 0.78135 0.00085 0.00008 -0.00025 -0.00018 0.78118 D14 1.84465 0.00083 0.00013 -0.00043 -0.00030 1.84435 D15 -0.16555 0.00002 0.00018 -0.00047 -0.00028 -0.16583 D16 -2.34819 0.00001 0.00020 -0.00068 -0.00048 -2.34867 D17 0.96748 0.00017 0.00005 -0.00046 -0.00041 0.96707 D18 3.06449 0.00018 0.00001 -0.00043 -0.00043 3.06407 D19 -1.11213 0.00018 0.00007 -0.00044 -0.00037 -1.11250 D20 -1.06806 -0.00025 0.00007 -0.00020 -0.00013 -1.06818 D21 1.02896 -0.00025 0.00003 -0.00017 -0.00015 1.02881 D22 3.13552 -0.00025 0.00009 -0.00018 -0.00009 3.13543 D23 -3.07203 0.00007 0.00016 -0.00024 -0.00008 -3.07211 D24 -0.97502 0.00008 0.00012 -0.00022 -0.00010 -0.97512 D25 1.13155 0.00008 0.00018 -0.00022 -0.00005 1.13150 D26 1.04454 0.00021 0.00141 0.00089 0.00231 1.04684 D27 -1.09292 0.00022 0.00136 0.00101 0.00236 -1.09056 D28 3.13496 0.00022 0.00143 0.00098 0.00241 3.13737 D29 -3.13257 -0.00030 0.00149 0.00048 0.00197 -3.13059 D30 1.01316 -0.00029 0.00144 0.00060 0.00203 1.01519 D31 -1.04214 -0.00029 0.00151 0.00057 0.00208 -1.04006 D32 -1.13545 0.00008 0.00138 0.00063 0.00201 -1.13344 D33 3.01028 0.00009 0.00132 0.00075 0.00207 3.01235 D34 0.95498 0.00009 0.00139 0.00072 0.00211 0.95709 D35 -3.12986 0.00000 0.00246 0.00031 0.00276 -3.12710 D36 -1.04684 0.00000 0.00227 0.00019 0.00246 -1.04438 D37 1.04211 0.00000 0.00241 0.00021 0.00263 1.04473 D38 -0.95349 0.00000 0.00276 0.00027 0.00302 -0.95047 D39 1.12953 0.00000 0.00257 0.00015 0.00272 1.13225 D40 -3.06471 -0.00001 0.00271 0.00018 0.00289 -3.06182 D41 1.09260 0.00000 0.00268 0.00040 0.00307 1.09568 D42 -3.10756 0.00000 0.00249 0.00028 0.00277 -3.10478 D43 -1.01861 0.00000 0.00263 0.00031 0.00294 -1.01567 D44 -2.92356 0.00000 0.00108 0.00013 0.00120 -2.92235 D45 -0.84651 0.00000 0.00099 0.00002 0.00101 -0.84551 D46 1.27590 0.00000 0.00126 0.00001 0.00127 1.27717 D47 1.21594 0.00001 0.00087 0.00013 0.00100 1.21694 D48 -2.99021 0.00001 0.00078 0.00002 0.00080 -2.98940 D49 -0.86779 0.00001 0.00105 0.00001 0.00107 -0.86672 D50 -0.86448 0.00000 0.00086 -0.00001 0.00085 -0.86363 D51 1.21257 0.00000 0.00077 -0.00012 0.00065 1.21322 D52 -2.94820 0.00000 0.00104 -0.00013 0.00092 -2.94729 D53 1.11589 0.00000 -0.00550 -0.01382 -0.01932 1.09657 D54 -2.03234 -0.00001 -0.00558 -0.01532 -0.02090 -2.05324 D55 -3.07892 0.00000 -0.00547 -0.01378 -0.01925 -3.09817 D56 0.05603 -0.00001 -0.00556 -0.01527 -0.02083 0.03521 D57 -1.00785 0.00000 -0.00563 -0.01380 -0.01943 -1.02728 D58 2.12710 -0.00001 -0.00572 -0.01529 -0.02101 2.10609 D59 3.13636 -0.00001 -0.00022 -0.00162 -0.00184 3.13452 D60 -0.00338 -0.00001 -0.00031 -0.00200 -0.00231 -0.00569 D61 0.00107 0.00000 -0.00014 -0.00020 -0.00034 0.00074 D62 -3.13867 0.00000 -0.00023 -0.00058 -0.00081 -3.13947 D63 -3.13428 0.00001 0.00020 0.00163 0.00182 -3.13246 D64 0.00570 0.00000 0.00018 0.00178 0.00195 0.00765 D65 0.00088 0.00000 0.00011 0.00018 0.00029 0.00117 D66 3.14085 0.00000 0.00009 0.00033 0.00042 3.14127 D67 -0.00200 0.00000 0.00006 0.00004 0.00010 -0.00190 D68 3.14107 0.00000 0.00003 -0.00012 -0.00009 3.14098 D69 3.13776 0.00000 0.00015 0.00041 0.00057 3.13833 D70 -0.00235 0.00000 0.00012 0.00025 0.00037 -0.00198 D71 0.00095 0.00000 0.00005 0.00015 0.00019 0.00114 D72 -3.14036 0.00000 -0.00005 -0.00006 -0.00010 -3.14046 D73 3.14106 0.00000 0.00008 0.00031 0.00039 3.14145 D74 -0.00025 0.00000 -0.00001 0.00011 0.00009 -0.00016 D75 0.00096 0.00000 -0.00007 -0.00017 -0.00024 0.00072 D76 -3.14094 0.00000 -0.00010 -0.00028 -0.00038 -3.14133 D77 -3.14091 0.00000 0.00002 0.00003 0.00006 -3.14086 D78 0.00037 0.00000 -0.00001 -0.00008 -0.00009 0.00028 D79 -0.00190 0.00000 -0.00001 0.00000 -0.00001 -0.00191 D80 3.14129 0.00000 0.00001 -0.00015 -0.00014 3.14115 D81 3.14000 0.00000 0.00002 0.00012 0.00013 3.14014 D82 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.067352 0.001800 NO RMS Displacement 0.012963 0.001200 NO Predicted change in Energy=-3.455938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315917 0.719456 0.284588 2 6 0 0.441255 -0.161761 0.948315 3 6 0 1.530260 0.103624 1.973770 4 1 0 2.426049 0.465023 1.441136 5 6 0 1.942612 -1.227351 2.648038 6 1 0 2.246874 -1.966874 1.895707 7 1 0 2.780397 -1.091428 3.338745 8 1 0 1.110330 -1.665046 3.213197 9 14 0 1.121899 1.418679 3.319061 10 6 0 -0.398523 0.879423 4.308375 11 1 0 -0.661364 1.619871 5.073072 12 1 0 -1.260763 0.769828 3.640804 13 1 0 -0.248243 -0.082036 4.812640 14 6 0 0.820895 3.150475 2.601674 15 1 0 0.817440 3.887283 3.413995 16 1 0 1.605689 3.446438 1.895402 17 1 0 -0.141488 3.225687 2.084386 18 6 0 2.632794 1.546718 4.461151 19 6 0 3.873557 1.983629 3.957049 20 6 0 4.997624 2.094847 4.776012 21 6 0 4.907766 1.771331 6.131651 22 6 0 3.690699 1.336778 6.657190 23 6 0 2.571013 1.226331 5.829148 24 1 0 1.633226 0.885043 6.261336 25 1 0 3.612100 1.083132 7.711620 26 1 0 5.781152 1.857726 6.773128 27 1 0 5.942459 2.434439 4.358550 28 1 0 3.969338 2.244945 2.904219 29 6 0 -1.360735 0.348364 -0.730742 30 1 0 -2.347549 0.745150 -0.454970 31 1 0 -1.123881 0.763140 -1.720479 32 1 0 -1.451074 -0.738594 -0.834255 33 1 0 -0.169975 1.787236 0.443095 34 1 0 0.257953 -1.220877 0.744804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338053 0.000000 3 C 2.577005 1.519183 0.000000 4 H 2.986758 2.138958 1.103062 0.000000 5 C 3.804853 2.505716 1.547956 2.134117 0.000000 6 H 4.047217 2.723278 2.192394 2.480496 1.097940 7 H 4.711086 3.471314 2.203213 2.479722 1.094274 8 H 4.036927 2.799503 2.200163 3.067330 1.097121 9 Si 3.429906 2.929420 1.925081 2.477271 2.850494 10 C 4.027813 3.616531 3.126092 4.046108 3.560355 11 H 4.884635 4.626402 4.087529 4.904768 4.557209 12 H 3.487041 3.318768 3.318529 4.303955 3.903321 13 H 4.598937 3.926164 3.355104 4.337989 3.285893 14 C 3.545572 3.721375 3.190731 3.336917 4.519487 15 H 4.594869 4.755613 4.110771 4.265168 5.292654 16 H 3.704554 3.907938 3.344583 3.125409 4.745975 17 H 3.090452 3.620090 3.543199 3.824564 4.948811 18 C 5.179087 4.479035 3.079799 3.214544 3.385142 19 C 5.712862 5.043399 3.599841 3.275860 3.968936 20 C 7.092131 6.364279 4.882638 4.515609 4.989828 21 C 7.910844 7.110101 5.610416 5.465005 5.469899 22 C 7.552755 6.737637 5.303073 5.437509 5.069898 23 C 6.271638 5.503199 4.148202 4.455923 4.066314 24 H 6.288727 5.544798 4.359408 4.902989 4.196886 25 H 8.409660 7.572734 6.181942 6.411531 5.810799 26 H 8.976139 8.156058 6.646864 6.451858 6.424054 27 H 7.661958 6.973751 5.530586 4.975443 5.686241 28 H 5.249094 4.697356 3.376402 2.773169 4.028658 29 C 1.503412 2.515279 3.966375 4.366967 4.981077 30 H 2.162206 3.251019 4.620361 5.144019 5.650212 31 H 2.162176 3.229172 4.596400 4.763054 5.696435 32 H 2.160162 2.662931 4.181230 4.653835 4.886957 33 H 1.089301 2.104148 2.840478 3.079558 4.290983 34 H 2.075094 1.093957 2.209847 2.833334 2.541735 6 7 8 9 10 6 H 0.000000 7 H 1.770145 0.000000 8 H 1.765960 1.770290 0.000000 9 Si 3.841025 3.008594 3.085564 0.000000 10 C 4.573893 3.863932 3.154421 1.892411 0.000000 11 H 5.605197 4.712192 4.169978 2.509394 1.096408 12 H 4.778955 4.459427 3.425425 2.490301 1.095956 13 H 4.276297 3.516234 2.628661 2.521945 1.096024 14 C 5.359017 4.730397 4.862816 1.898517 3.091519 15 H 6.214470 5.352236 5.563674 2.489119 3.365369 16 H 5.451152 4.904630 5.301814 2.524413 4.053254 17 H 5.718616 5.361745 5.173059 2.527024 3.243016 18 C 4.367581 2.870782 3.767056 1.898307 3.107653 19 C 4.743596 3.321637 4.636979 2.880594 4.426439 20 C 5.688618 4.139346 5.629409 4.195374 5.551067 21 C 6.244818 4.530056 5.894623 4.729463 5.681244 22 C 5.972476 4.211521 5.246936 4.212902 4.737915 23 C 5.076770 3.408512 4.163755 2.904732 3.354287 24 H 5.250591 3.709983 4.008432 3.033678 2.818171 25 H 6.707550 4.954036 5.834993 5.060461 5.263902 26 H 7.134980 5.431117 6.848330 5.816527 6.724617 27 H 6.252560 4.844623 6.439494 5.034889 6.529061 28 H 4.660836 3.568441 4.853599 2.993780 4.786910 29 C 5.027265 5.981864 5.070960 4.869286 5.157575 30 H 5.830049 6.637855 5.587613 5.170495 5.148417 31 H 5.647279 6.654213 5.935397 5.556097 6.073446 32 H 4.757749 5.953467 4.878624 5.340791 5.492949 33 H 4.695166 5.037479 4.607700 3.174265 3.977028 34 H 2.415966 3.620499 2.648924 3.786880 4.188229 11 12 13 14 15 11 H 0.000000 12 H 1.770097 0.000000 13 H 1.770588 1.767503 0.000000 14 C 3.263074 3.328750 4.059625 0.000000 15 H 3.174989 3.753518 4.341357 1.096706 0.000000 16 H 4.309693 4.292693 4.939379 1.096501 1.766863 17 H 3.432369 3.115519 4.289032 1.095183 1.767799 18 C 3.351310 4.054172 3.328176 3.051667 3.141702 19 C 4.684371 5.285316 4.689162 3.537982 3.641244 20 C 5.686650 6.497059 5.679726 4.825677 4.747826 21 C 5.670868 6.727412 5.635529 5.573625 5.347306 22 C 4.640046 5.825546 4.575004 5.288902 5.027823 23 C 3.342871 4.436186 3.270064 4.145098 3.998581 24 H 2.686464 3.905846 2.563959 4.380090 4.217381 25 H 5.050992 6.357239 4.966281 6.178696 5.843198 26 H 6.667292 7.783543 6.630218 6.608811 6.327821 27 H 6.692125 7.427819 6.698032 5.461661 5.410061 28 H 5.151508 5.483838 5.181205 3.290016 3.590488 29 C 5.982483 4.392953 5.670270 4.869942 5.869177 30 H 5.845306 4.237580 5.730536 5.016742 5.904155 31 H 6.862961 5.363034 6.645502 5.306838 6.315997 32 H 6.409564 4.726278 5.810791 5.665007 6.677764 33 H 4.658987 3.528496 4.753233 2.738560 3.769806 34 H 5.258222 3.828344 4.254466 4.782634 5.790588 16 17 18 19 20 16 H 0.000000 17 H 1.771178 0.000000 18 C 3.353647 4.020522 0.000000 19 C 3.396090 4.601105 1.408724 0.000000 20 C 4.650800 5.910510 2.447857 1.395205 0.000000 21 C 5.626323 6.632532 2.831346 2.417344 1.396601 22 C 5.610040 6.258129 2.446594 2.782555 2.412789 23 C 4.618992 5.037691 1.406372 2.403097 2.784216 24 H 5.061904 5.106382 2.162779 3.396426 3.871561 25 H 6.590849 7.095473 3.426295 3.869891 3.400152 26 H 6.614432 7.676802 3.918434 3.403685 2.158382 27 H 5.089088 6.543112 3.428186 2.155177 1.087341 28 H 2.836923 4.304982 2.167465 1.088996 2.140914 29 C 5.029350 4.206007 6.658834 7.214380 8.590883 30 H 5.333788 4.179485 7.043761 7.726701 9.117918 31 H 5.265475 4.637481 7.275929 7.661482 9.025002 32 H 5.857415 5.094017 7.066962 7.662818 9.004954 33 H 2.831100 2.182611 4.904910 5.360653 6.750769 34 H 4.992403 4.661112 5.206792 5.801721 7.050472 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418460 1.396978 0.000000 24 H 3.394840 2.143353 1.087524 0.000000 25 H 2.156077 1.087353 2.155937 2.461403 0.000000 26 H 1.087088 2.157504 3.405107 4.291076 2.487077 27 H 2.157357 3.399856 3.871541 4.958902 4.301125 28 H 3.394301 3.871330 3.398249 4.310102 4.958682 29 C 9.402732 9.004192 7.698157 7.625023 9.825601 30 H 9.852727 9.348437 7.994619 7.808643 10.115574 31 H 9.952545 9.679595 8.418055 8.445464 10.559185 32 H 9.760042 9.320233 8.027394 7.905473 10.098831 33 H 7.625181 7.329577 6.069366 6.157712 8.223826 34 H 7.719598 7.299428 6.098330 6.062871 8.068165 26 27 28 29 30 26 H 0.000000 27 H 2.487731 0.000000 28 H 4.289647 2.458495 0.000000 29 C 10.468658 9.142715 6.724554 0.000000 30 H 10.934305 9.733854 7.310033 1.098768 0.000000 31 H 11.000862 9.470005 7.037361 1.098962 1.760454 32 H 10.812874 9.575891 7.229007 1.095606 1.774548 33 H 8.688510 7.287765 4.837410 2.205936 2.575712 34 H 8.736374 7.663818 5.518094 2.694420 3.477551 31 32 33 34 31 H 0.000000 32 H 1.774163 0.000000 33 H 2.576773 3.106872 0.000000 34 H 3.453028 2.376299 3.053341 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636955 0.3029398 0.2984659 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2600414602 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000251 -0.000405 0.000385 Rot= 1.000000 0.000067 0.000026 0.000082 Ang= 0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937625828 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001440376 0.000101903 -0.001592967 2 6 -0.002411452 0.000321223 0.002501730 3 6 0.001686563 -0.002411170 -0.001127718 4 1 -0.000696124 0.002006826 0.000219515 5 6 -0.000009385 -0.000014619 -0.000012977 6 1 0.000007241 0.000010102 -0.000002144 7 1 0.000009517 0.000006588 -0.000006350 8 1 0.000018467 0.000009257 -0.000014167 9 14 0.000015859 0.000007273 0.000025918 10 6 -0.000007280 -0.000021640 -0.000010111 11 1 -0.000004071 -0.000006366 0.000004848 12 1 0.000007055 -0.000015634 0.000015502 13 1 0.000005720 -0.000001429 -0.000017160 14 6 -0.000040562 0.000005206 0.000016444 15 1 -0.000002434 -0.000005309 -0.000000512 16 1 -0.000006878 0.000005107 -0.000000283 17 1 0.000008773 -0.000010427 0.000005576 18 6 0.000013503 -0.000026765 0.000031299 19 6 -0.000002748 -0.000001072 0.000045363 20 6 -0.000011359 0.000009980 -0.000009777 21 6 0.000000864 -0.000000438 0.000003197 22 6 0.000006545 0.000002770 0.000006373 23 6 -0.000025184 0.000013763 -0.000032213 24 1 0.000007364 -0.000007755 -0.000001154 25 1 0.000002813 -0.000003343 -0.000006207 26 1 -0.000000779 0.000007028 -0.000000148 27 1 -0.000005319 0.000011858 0.000000406 28 1 -0.000000797 0.000015013 -0.000041199 29 6 0.000003590 0.000014996 -0.000010950 30 1 -0.000008539 -0.000005935 0.000005159 31 1 -0.000005716 -0.000000715 0.000008215 32 1 0.000002180 -0.000006479 -0.000004811 33 1 -0.000005490 -0.000007873 0.000004228 34 1 0.000007687 -0.000001923 -0.000002930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002501730 RMS 0.000553999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652126 RMS 0.000199192 Search for a local minimum. Step number 9 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -7.25D-07 DEPred=-3.46D-07 R= 2.10D+00 Trust test= 2.10D+00 RLast= 5.08D-02 DXMaxT set to 2.61D-01 ITU= 0 1 1 -1 0 0 -1 1 0 Eigenvalues --- -0.00064 0.00017 0.00118 0.00185 0.00250 Eigenvalues --- 0.00305 0.00841 0.01142 0.01786 0.02020 Eigenvalues --- 0.02055 0.02139 0.02151 0.02195 0.02431 Eigenvalues --- 0.02516 0.02586 0.02649 0.02734 0.03018 Eigenvalues --- 0.03168 0.03489 0.03753 0.03922 0.04382 Eigenvalues --- 0.04526 0.05052 0.05175 0.05265 0.05419 Eigenvalues --- 0.06946 0.07100 0.07827 0.08712 0.11205 Eigenvalues --- 0.11449 0.11753 0.12157 0.12360 0.12934 Eigenvalues --- 0.13139 0.13159 0.13312 0.14040 0.14461 Eigenvalues --- 0.14677 0.14868 0.15221 0.15388 0.15875 Eigenvalues --- 0.15963 0.16052 0.16064 0.16240 0.16674 Eigenvalues --- 0.17012 0.18350 0.18700 0.19175 0.19664 Eigenvalues --- 0.19747 0.21350 0.21877 0.22272 0.25028 Eigenvalues --- 0.27831 0.31716 0.32378 0.32878 0.33520 Eigenvalues --- 0.33691 0.33775 0.33813 0.33928 0.33963 Eigenvalues --- 0.34018 0.34084 0.34164 0.34225 0.34363 Eigenvalues --- 0.34587 0.35046 0.35136 0.35145 0.35166 Eigenvalues --- 0.35357 0.35397 0.36677 0.37889 0.41523 Eigenvalues --- 0.41898 0.46233 0.46997 0.50842 0.60676 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-6.39736756D-04 EMin=-6.39513239D-04 I= 1 Eig= -6.40D-04 Dot1= -7.14D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.14D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.72D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13528087 RMS(Int)= 0.00476773 Iteration 2 RMS(Cart)= 0.00764740 RMS(Int)= 0.00006119 Iteration 3 RMS(Cart)= 0.00002623 RMS(Int)= 0.00005925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005925 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000415 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000454 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52855 0.00005 0.00000 -0.01206 -0.01206 2.51649 R2 2.84104 0.00001 0.00000 -0.00451 -0.00451 2.83653 R3 2.05848 -0.00001 0.00000 0.00050 0.00050 2.05899 R4 2.87084 0.00002 0.00000 0.00168 0.00168 2.87252 R5 2.06728 0.00000 0.00000 0.00099 0.00099 2.06827 R6 2.08449 -0.00002 0.00000 -0.00068 -0.00068 2.08381 R7 2.92521 -0.00001 0.00000 -0.00631 -0.00631 2.91890 R8 3.63788 0.00000 0.00000 0.00779 0.00779 3.64567 R9 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07478 R10 2.06788 0.00000 0.00000 0.00120 0.00120 2.06908 R11 2.07326 -0.00002 0.00000 0.00064 0.00064 2.07390 R12 3.57614 0.00000 0.00000 0.00371 0.00371 3.57985 R13 3.58768 0.00000 0.00000 -0.00778 -0.00778 3.57990 R14 3.58728 -0.00001 0.00000 0.00705 0.00705 3.59433 R15 2.07191 0.00001 0.00000 -0.00040 -0.00040 2.07151 R16 2.07106 -0.00001 0.00000 0.00277 0.00277 2.07382 R17 2.07119 -0.00001 0.00000 0.00091 0.00091 2.07210 R18 2.07247 -0.00001 0.00000 0.00249 0.00249 2.07497 R19 2.07209 0.00001 0.00000 0.00047 0.00047 2.07256 R20 2.06960 -0.00001 0.00000 -0.00336 -0.00336 2.06623 R21 2.66210 0.00000 0.00000 -0.00158 -0.00156 2.66054 R22 2.65766 -0.00003 0.00000 0.00211 0.00213 2.65979 R23 2.63656 -0.00001 0.00000 0.00221 0.00222 2.63877 R24 2.05790 0.00004 0.00000 -0.00471 -0.00471 2.05320 R25 2.63919 0.00000 0.00000 -0.00046 -0.00047 2.63872 R26 2.05478 0.00000 0.00000 -0.00039 -0.00039 2.05439 R27 2.63634 0.00000 0.00000 0.00018 0.00016 2.63650 R28 2.05430 0.00000 0.00000 0.00021 0.00021 2.05451 R29 2.63991 0.00001 0.00000 0.00041 0.00041 2.64032 R30 2.05480 -0.00001 0.00000 0.00058 0.00058 2.05538 R31 2.05512 0.00000 0.00000 0.00160 0.00160 2.05672 R32 2.07637 0.00001 0.00000 -0.00180 -0.00180 2.07457 R33 2.07674 -0.00001 0.00000 0.00054 0.00054 2.07728 R34 2.07040 0.00001 0.00000 0.00075 0.00075 2.07115 A1 2.17208 0.00001 0.00000 0.00325 0.00324 2.17532 A2 2.09160 -0.00001 0.00000 -0.00150 -0.00151 2.09009 A3 2.01899 -0.00001 0.00000 -0.00154 -0.00155 2.01744 A4 2.24647 0.00000 0.00000 0.00182 0.00181 2.24828 A5 2.03813 0.00001 0.00000 -0.00093 -0.00094 2.03720 A6 1.99853 0.00000 0.00000 -0.00098 -0.00099 1.99754 A7 1.88960 0.00002 0.00000 0.00719 0.00711 1.89672 A8 1.91216 0.00020 0.00000 -0.01143 -0.01149 1.90067 A9 2.02526 -0.00020 0.00000 -0.01546 -0.01545 2.00981 A10 1.85012 0.00057 0.00000 -0.01795 -0.01806 1.83206 A11 1.86074 -0.00053 0.00000 0.03031 0.03039 1.89113 A12 1.91715 -0.00001 0.00000 0.00788 0.00772 1.92488 A13 1.93316 0.00000 0.00000 0.00234 0.00234 1.93550 A14 1.95205 0.00000 0.00000 -0.00511 -0.00512 1.94694 A15 1.94478 -0.00001 0.00000 0.00084 0.00083 1.94562 A16 1.87970 0.00000 0.00000 -0.00293 -0.00293 1.87676 A17 1.86972 0.00000 0.00000 0.00572 0.00571 1.87542 A18 1.88094 0.00000 0.00000 -0.00061 -0.00061 1.88033 A19 1.91888 -0.00001 0.00000 -0.00127 -0.00118 1.91770 A20 1.97436 -0.00001 0.00000 -0.00284 -0.00285 1.97151 A21 1.87305 0.00001 0.00000 0.02288 0.02289 1.89594 A22 1.90720 0.00000 0.00000 0.01285 0.01275 1.91995 A23 1.92214 0.00000 0.00000 -0.02463 -0.02459 1.89756 A24 1.86712 0.00000 0.00000 -0.00820 -0.00820 1.85892 A25 1.94419 0.00000 0.00000 -0.00642 -0.00647 1.93772 A26 1.92001 0.00001 0.00000 0.01866 0.01870 1.93870 A27 1.96095 -0.00001 0.00000 -0.01314 -0.01317 1.94778 A28 1.87944 0.00000 0.00000 -0.00138 -0.00138 1.87806 A29 1.88011 0.00001 0.00000 0.00184 0.00173 1.88185 A30 1.87591 0.00000 0.00000 0.00076 0.00082 1.87673 A31 1.91076 0.00001 0.00000 -0.01035 -0.01047 1.90029 A32 1.95641 0.00000 0.00000 -0.01395 -0.01403 1.94238 A33 1.96107 -0.00001 0.00000 0.02244 0.02247 1.98354 A34 1.87340 0.00000 0.00000 -0.00548 -0.00571 1.86769 A35 1.87648 0.00001 0.00000 0.00691 0.00690 1.88338 A36 1.88196 0.00000 0.00000 0.00021 0.00028 1.88224 A37 2.10209 0.00000 0.00000 0.01182 0.01166 2.11375 A38 2.13517 -0.00001 0.00000 -0.00559 -0.00574 2.12943 A39 2.04589 0.00001 0.00000 -0.00644 -0.00651 2.03939 A40 2.12267 0.00000 0.00000 0.00558 0.00561 2.12828 A41 2.09191 0.00000 0.00000 -0.00381 -0.00383 2.08809 A42 2.06860 0.00000 0.00000 -0.00177 -0.00179 2.06682 A43 2.09378 0.00000 0.00000 -0.00049 -0.00049 2.09329 A44 2.09395 0.00000 0.00000 -0.00198 -0.00198 2.09197 A45 2.09546 0.00000 0.00000 0.00247 0.00247 2.09793 A46 2.08741 0.00000 0.00000 -0.00353 -0.00356 2.08386 A47 2.09749 0.00000 0.00000 0.00183 0.00183 2.09932 A48 2.09828 0.00000 0.00000 0.00170 0.00169 2.09997 A49 2.09505 0.00000 0.00000 0.00268 0.00268 2.09773 A50 2.09557 0.00000 0.00000 0.00062 0.00061 2.09619 A51 2.09256 0.00000 0.00000 -0.00330 -0.00331 2.08925 A52 2.12157 -0.00001 0.00000 0.00220 0.00223 2.12380 A53 2.08971 0.00000 0.00000 0.00779 0.00777 2.09747 A54 2.07191 0.00000 0.00000 -0.00998 -0.01000 2.06191 A55 1.94498 0.00000 0.00000 -0.00185 -0.00185 1.94313 A56 1.94473 0.00000 0.00000 -0.00006 -0.00006 1.94468 A57 1.94550 0.00000 0.00000 0.00169 0.00169 1.94719 A58 1.85804 0.00000 0.00000 0.00045 0.00045 1.85848 A59 1.88381 0.00000 0.00000 0.00019 0.00019 1.88400 A60 1.88297 0.00000 0.00000 -0.00044 -0.00044 1.88253 D1 3.12619 -0.00042 0.00000 0.00325 0.00324 3.12943 D2 -0.02738 0.00042 0.00000 -0.00561 -0.00560 -0.03298 D3 0.02062 -0.00043 0.00000 -0.00388 -0.00390 0.01673 D4 -3.13294 0.00042 0.00000 -0.01275 -0.01273 3.13751 D5 2.14169 0.00000 0.00000 -0.02603 -0.02603 2.11567 D6 -2.06884 0.00000 0.00000 -0.02673 -0.02673 -2.09557 D7 0.03580 0.00000 0.00000 -0.02616 -0.02616 0.00964 D8 -1.03458 0.00000 0.00000 -0.01916 -0.01916 -1.05374 D9 1.03808 0.00000 0.00000 -0.01986 -0.01986 1.01821 D10 -3.14046 0.00000 0.00000 -0.01929 -0.01929 3.12343 D11 -1.30899 0.00165 0.00000 0.00000 -0.00001 -1.30900 D12 2.96401 0.00086 0.00000 0.02344 0.02359 2.98760 D13 0.78118 0.00085 0.00000 0.03443 0.03439 0.81557 D14 1.84435 0.00082 0.00000 0.00870 0.00867 1.85301 D15 -0.16583 0.00003 0.00000 0.03214 0.03226 -0.13358 D16 -2.34867 0.00002 0.00000 0.04312 0.04307 -2.30560 D17 0.96707 0.00018 0.00000 0.00827 0.00835 0.97542 D18 3.06407 0.00018 0.00000 0.00272 0.00280 3.06686 D19 -1.11250 0.00018 0.00000 -0.00102 -0.00095 -1.11345 D20 -1.06818 -0.00025 0.00000 0.01525 0.01513 -1.05305 D21 1.02881 -0.00025 0.00000 0.00970 0.00958 1.03839 D22 3.13543 -0.00025 0.00000 0.00596 0.00584 3.14127 D23 -3.07211 0.00007 0.00000 -0.01444 -0.01440 -3.08651 D24 -0.97512 0.00007 0.00000 -0.01999 -0.01995 -0.99507 D25 1.13150 0.00007 0.00000 -0.02373 -0.02370 1.10780 D26 1.04684 0.00020 0.00000 -0.06411 -0.06412 0.98272 D27 -1.09056 0.00021 0.00000 -0.07781 -0.07775 -1.16831 D28 3.13737 0.00020 0.00000 -0.08087 -0.08086 3.05652 D29 -3.13059 -0.00029 0.00000 -0.04215 -0.04228 3.11031 D30 1.01519 -0.00029 0.00000 -0.05585 -0.05591 0.95928 D31 -1.04006 -0.00029 0.00000 -0.05891 -0.05901 -1.09908 D32 -1.13344 0.00009 0.00000 -0.04317 -0.04313 -1.17657 D33 3.01235 0.00009 0.00000 -0.05688 -0.05676 2.95559 D34 0.95709 0.00009 0.00000 -0.05993 -0.05986 0.89723 D35 -3.12710 0.00001 0.00000 0.01767 0.01771 -3.10939 D36 -1.04438 0.00001 0.00000 0.02406 0.02408 -1.02030 D37 1.04473 0.00000 0.00000 0.02913 0.02910 1.07384 D38 -0.95047 -0.00001 0.00000 0.02202 0.02208 -0.92839 D39 1.13225 0.00000 0.00000 0.02840 0.02845 1.16071 D40 -3.06182 -0.00001 0.00000 0.03348 0.03347 -3.02835 D41 1.09568 0.00000 0.00000 0.00534 0.00532 1.10100 D42 -3.10478 0.00000 0.00000 0.01172 0.01169 -3.09310 D43 -1.01567 0.00000 0.00000 0.01680 0.01671 -0.99896 D44 -2.92235 0.00000 0.00000 -0.12585 -0.12588 -3.04823 D45 -0.84551 0.00000 0.00000 -0.14830 -0.14820 -0.99370 D46 1.27717 -0.00001 0.00000 -0.14188 -0.14187 1.13531 D47 1.21694 0.00001 0.00000 -0.13168 -0.13177 1.08516 D48 -2.98940 0.00001 0.00000 -0.15413 -0.15409 3.13970 D49 -0.86672 0.00000 0.00000 -0.14771 -0.14776 -1.01448 D50 -0.86363 0.00000 0.00000 -0.10465 -0.10470 -0.96833 D51 1.21322 0.00000 0.00000 -0.12711 -0.12702 1.08620 D52 -2.94729 0.00000 0.00000 -0.12068 -0.12069 -3.06798 D53 1.09657 0.00000 0.00000 -0.13470 -0.13460 0.96197 D54 -2.05324 -0.00001 0.00000 -0.16524 -0.16522 -2.21846 D55 -3.09817 -0.00001 0.00000 -0.13650 -0.13662 3.04840 D56 0.03521 -0.00001 0.00000 -0.16703 -0.16724 -0.13203 D57 -1.02728 0.00000 0.00000 -0.13940 -0.13926 -1.16654 D58 2.10609 -0.00001 0.00000 -0.16993 -0.16988 1.93622 D59 3.13452 0.00000 0.00000 -0.02515 -0.02525 3.10927 D60 -0.00569 -0.00001 0.00000 -0.02824 -0.02831 -0.03400 D61 0.00074 0.00000 0.00000 0.00386 0.00385 0.00459 D62 -3.13947 0.00000 0.00000 0.00078 0.00079 -3.13868 D63 -3.13246 0.00001 0.00000 0.02662 0.02644 -3.10602 D64 0.00765 0.00001 0.00000 0.03130 0.03116 0.03881 D65 0.00117 0.00000 0.00000 -0.00290 -0.00286 -0.00169 D66 3.14127 0.00000 0.00000 0.00178 0.00186 -3.14005 D67 -0.00190 0.00000 0.00000 0.00111 0.00109 -0.00080 D68 3.14098 0.00000 0.00000 0.00060 0.00060 3.14158 D69 3.13833 0.00000 0.00000 0.00415 0.00411 -3.14074 D70 -0.00198 0.00000 0.00000 0.00364 0.00362 0.00165 D71 0.00114 0.00000 0.00000 -0.00715 -0.00713 -0.00599 D72 -3.14046 0.00000 0.00000 0.00190 0.00191 -3.13855 D73 3.14145 0.00000 0.00000 -0.00664 -0.00664 3.13481 D74 -0.00016 0.00000 0.00000 0.00241 0.00240 0.00224 D75 0.00072 0.00000 0.00000 0.00809 0.00810 0.00883 D76 -3.14133 0.00000 0.00000 0.00304 0.00302 -3.13831 D77 -3.14086 0.00000 0.00000 -0.00096 -0.00094 3.14139 D78 0.00028 0.00000 0.00000 -0.00601 -0.00603 -0.00575 D79 -0.00191 0.00000 0.00000 -0.00304 -0.00308 -0.00499 D80 3.14115 0.00000 0.00000 -0.00769 -0.00772 3.13343 D81 3.14014 0.00000 0.00000 0.00200 0.00199 -3.14106 D82 0.00002 0.00000 0.00000 -0.00264 -0.00266 -0.00264 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.516639 0.001800 NO RMS Displacement 0.135075 0.001200 NO Predicted change in Energy=-1.223791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381108 0.710703 0.303110 2 6 0 0.426088 -0.146555 0.925112 3 6 0 1.563684 0.144791 1.890315 4 1 0 2.425673 0.523294 1.316151 5 6 0 2.048762 -1.185234 2.508033 6 1 0 2.338144 -1.898212 1.724858 7 1 0 2.919286 -1.034455 3.154777 8 1 0 1.262919 -1.658771 3.110220 9 14 0 1.153689 1.417831 3.280674 10 6 0 -0.358883 0.835629 4.261403 11 1 0 -0.628504 1.562311 5.036572 12 1 0 -1.230170 0.710844 3.605951 13 1 0 -0.175022 -0.127004 4.753197 14 6 0 0.861552 3.168075 2.617308 15 1 0 0.729934 3.852296 3.465942 16 1 0 1.726611 3.527234 2.046746 17 1 0 -0.020729 3.252862 1.977057 18 6 0 2.641047 1.528476 4.461043 19 6 0 3.929790 1.829956 3.981016 20 6 0 5.026680 1.952912 4.836344 21 6 0 4.861208 1.776302 6.211561 22 6 0 3.593898 1.484749 6.716970 23 6 0 2.503876 1.360637 5.851750 24 1 0 1.531952 1.124958 6.281132 25 1 0 3.451359 1.347952 7.786535 26 1 0 5.710803 1.873528 6.882928 27 1 0 6.007142 2.186719 4.429042 28 1 0 4.086682 1.971551 2.915263 29 6 0 -1.472564 0.317250 -0.649253 30 1 0 -2.451471 0.675449 -0.304821 31 1 0 -1.313256 0.754373 -1.645191 32 1 0 -1.532921 -0.770903 -0.765474 33 1 0 -0.251525 1.781995 0.453780 34 1 0 0.249248 -1.210913 0.741365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331669 0.000000 3 C 2.573265 1.520074 0.000000 4 H 2.989882 2.144749 1.102703 0.000000 5 C 3.789529 2.493504 1.544616 2.117005 0.000000 6 H 4.027671 2.713642 2.191124 2.457314 1.097927 7 H 4.697892 3.460608 2.197076 2.459834 1.094909 8 H 4.024561 2.785997 2.198058 3.054846 1.097459 9 Si 3.423670 2.919824 1.929203 2.505492 2.859034 10 C 3.960326 3.565347 3.129789 4.065195 3.599298 11 H 4.815818 4.575641 4.088274 4.924336 4.594591 12 H 3.410230 3.265765 3.327078 4.317818 3.943593 13 H 4.532935 3.875041 3.360515 4.358874 3.332541 14 C 3.596997 3.746989 3.187751 3.336818 4.513613 15 H 4.594293 4.747520 4.113799 4.310382 5.294677 16 H 3.926270 4.055385 3.389977 3.169561 4.745937 17 H 3.065052 3.586401 3.489699 3.724543 4.925589 18 C 5.204861 4.496063 3.111903 3.308644 3.395478 19 C 5.776120 5.051839 3.579004 3.327347 3.846988 20 C 7.165016 6.393038 4.892926 4.604432 4.912941 21 C 7.970394 7.163394 5.675267 5.609536 5.513318 22 C 7.585343 6.800132 5.404984 5.608742 5.218372 23 C 6.287523 5.555231 4.249142 4.612907 4.227178 24 H 6.290322 5.614858 4.499001 5.080529 4.454251 25 H 8.431817 7.646236 6.306847 6.602875 6.020539 26 H 9.041988 8.216114 6.716644 6.603349 6.473506 27 H 7.746721 6.990698 5.509893 5.028319 5.543385 28 H 5.326747 4.674080 3.279191 2.722785 3.779451 29 C 1.501025 2.509705 3.962064 4.370529 4.962423 30 H 2.158061 3.235548 4.606701 5.141715 5.623734 31 H 2.160251 3.231632 4.598715 4.775201 5.684585 32 H 2.159561 2.661881 4.180990 4.656026 4.869904 33 H 1.089568 2.097765 2.835323 3.081461 4.279686 34 H 2.069305 1.094483 2.210376 2.841598 2.521909 6 7 8 9 10 6 H 0.000000 7 H 1.768749 0.000000 8 H 1.769935 1.770680 0.000000 9 Si 3.849628 3.024383 3.083255 0.000000 10 C 4.602380 3.932967 3.190218 1.894376 0.000000 11 H 5.634152 4.782381 4.202818 2.506046 1.096198 12 H 4.804014 4.524115 3.475099 2.507672 1.097420 13 H 4.315555 3.599049 2.667088 2.514023 1.096507 14 C 5.352014 4.710032 4.868521 1.894400 3.103677 15 H 6.219812 5.363807 5.548195 2.478006 3.304325 16 H 5.469283 4.843472 5.314192 2.510060 4.061863 17 H 5.671107 5.330273 5.201533 2.538900 3.342993 18 C 4.395526 2.890046 3.725923 1.902038 3.085364 19 C 4.639270 3.147799 4.476796 2.892588 4.411352 20 C 5.633891 4.024070 5.494511 4.207907 5.530205 21 C 6.324430 4.584250 5.862229 4.739652 5.651313 22 C 6.159751 4.414828 5.322014 4.215120 4.698473 23 C 5.261065 3.630798 4.262955 2.904601 3.316659 24 H 5.527127 4.044979 4.228026 3.038356 2.781776 25 H 6.965684 5.235661 5.974744 5.058355 5.216030 26 H 7.225410 5.490724 6.818661 5.826765 6.692587 27 H 6.120525 4.640536 6.247779 5.046380 6.509979 28 H 4.410161 3.233613 4.603356 3.007089 4.781784 29 C 5.006613 5.965409 5.051847 4.853123 5.061970 30 H 5.803769 6.613443 5.559476 5.138490 5.025433 31 H 5.632598 6.644849 5.922320 5.548886 5.983751 32 H 4.738958 5.938012 4.860662 5.327264 5.406367 33 H 4.676104 5.028103 4.603159 3.177824 3.924936 34 H 2.408968 3.603443 2.615259 3.765155 4.116895 11 12 13 14 15 11 H 0.000000 12 H 1.770219 0.000000 13 H 1.771929 1.769604 0.000000 14 C 3.263676 3.375011 4.061287 0.000000 15 H 3.091321 3.705447 4.279112 1.098026 0.000000 16 H 4.283287 4.371010 4.928949 1.096752 1.764411 17 H 3.547955 3.252369 4.376557 1.093402 1.771890 18 C 3.319991 4.047966 3.279666 3.042080 3.169026 19 C 4.686564 5.293230 4.612531 3.614464 3.820242 20 C 5.672193 6.496520 5.602738 4.873298 4.893638 21 C 5.618126 6.710387 5.577905 5.554542 5.377324 22 C 4.545155 5.792150 4.545208 5.206394 4.937283 23 C 3.242991 4.405558 3.255210 4.052860 3.879087 24 H 2.531359 3.867480 2.610700 4.248220 4.000864 25 H 4.924787 6.308716 4.952502 6.061423 5.687304 26 H 6.610046 7.763216 6.571212 6.586851 6.356130 27 H 6.692592 7.431984 6.608899 5.542792 5.616996 28 H 5.186560 5.507754 5.093531 3.452813 3.886928 29 C 5.881430 4.280237 5.573817 4.923994 5.855115 30 H 5.713161 4.097190 5.604435 5.072291 5.867908 31 H 6.765176 5.251980 6.558336 5.359537 6.316283 32 H 6.318671 4.625645 5.719635 5.717715 6.663285 33 H 4.603516 3.470057 4.704797 2.800180 3.784512 34 H 5.187487 3.753356 4.177279 4.803084 5.769789 16 17 18 19 20 16 H 0.000000 17 H 1.770122 0.000000 18 C 3.264975 4.028492 0.000000 19 C 3.387647 4.652646 1.407898 0.000000 20 C 4.599000 5.944891 2.451987 1.396378 0.000000 21 C 5.498831 6.629070 2.838106 2.417799 1.396351 22 C 5.428582 6.217599 2.449294 2.778028 2.410145 23 C 4.447059 4.996738 1.407498 2.398570 2.783232 24 H 4.872253 5.046173 2.169249 3.396643 3.871181 25 H 6.377241 7.030939 3.427548 3.865643 3.398712 26 H 6.480523 7.669459 3.925301 3.405143 2.159360 27 H 5.078904 6.594249 3.430001 2.154855 1.087137 28 H 2.957095 4.403727 2.162317 1.086505 2.138806 29 C 5.273247 4.197993 6.671131 7.274139 8.660677 30 H 5.578433 4.214087 7.026724 7.773145 9.164400 31 H 5.528106 4.586257 7.315863 7.765348 9.145577 32 H 6.083348 5.098911 7.072881 7.689919 9.045877 33 H 3.081627 2.130045 4.948677 5.470566 6.862618 34 H 5.131926 4.639516 5.202015 5.769629 7.042904 21 22 23 24 25 21 C 0.000000 22 C 1.395176 0.000000 23 C 2.420590 1.397197 0.000000 24 H 3.393087 2.137996 1.088370 0.000000 25 H 2.156781 1.087658 2.154362 2.449507 0.000000 26 H 1.087197 2.158698 3.407458 4.287810 2.489543 27 H 2.158467 3.398695 3.870321 4.958316 4.302129 28 H 3.391694 3.864296 3.391378 4.309575 4.951949 29 C 9.450729 9.016282 7.691798 7.596693 9.821908 30 H 9.856490 9.300914 7.932736 7.710026 10.038212 31 H 10.044745 9.723135 8.434582 8.429659 10.583541 32 H 9.800621 9.346615 8.039082 7.914695 10.122719 33 H 7.700137 7.355487 6.075183 6.129480 8.226119 34 H 7.753495 7.359425 6.149167 6.147409 8.150811 26 27 28 29 30 26 H 0.000000 27 H 2.491478 0.000000 28 H 4.288326 2.454789 0.000000 29 C 10.524092 9.232010 6.807915 0.000000 30 H 10.941748 9.810277 7.402450 1.097815 0.000000 31 H 11.104897 9.619572 7.172071 1.099249 1.760214 32 H 10.861060 9.622011 7.255951 1.096005 1.774224 33 H 8.768790 7.425458 4.991480 2.202974 2.576758 34 H 8.778449 7.635196 5.438733 2.689560 3.456407 31 32 33 34 31 H 0.000000 32 H 1.774436 0.000000 33 H 2.566897 3.105776 0.000000 34 H 3.464018 2.374931 3.048110 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2906945 0.3029717 0.2937388 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7831219317 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 5.00D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.011344 -0.000017 -0.008772 Rot= 0.999997 0.000859 0.001486 0.001590 Ang= 0.27 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937176365 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001970058 0.005420503 -0.003964434 2 6 0.001721690 -0.003814357 0.005121759 3 6 0.001728529 -0.003855291 -0.001184919 4 1 -0.001922377 0.004321470 0.000017432 5 6 0.001265342 -0.000712758 0.003045894 6 1 -0.000567257 -0.000059278 -0.000045013 7 1 -0.000304279 -0.000414200 0.000154829 8 1 0.000400864 -0.000357492 -0.000269442 9 14 0.000516881 -0.001834740 0.000610131 10 6 -0.000746445 -0.000318895 -0.001429360 11 1 -0.000152995 -0.000149042 0.000244484 12 1 0.001275476 0.000307041 0.000305936 13 1 -0.000314060 0.000270098 0.000083191 14 6 0.001522827 0.001334272 0.000921727 15 1 -0.000395563 -0.000067018 -0.000851748 16 1 -0.000115658 -0.000087332 -0.000282489 17 1 -0.000984342 -0.000003302 0.000223862 18 6 -0.000129542 0.000437699 0.001081221 19 6 0.000475667 -0.000098461 0.000450575 20 6 -0.000833275 -0.000356411 -0.000392232 21 6 -0.000437591 0.000826750 -0.000249135 22 6 0.000044501 -0.000554959 0.000107056 23 6 -0.000358624 -0.000641127 0.000674013 24 1 0.000225786 0.000306084 -0.000991529 25 1 0.000161594 0.000053904 -0.000159669 26 1 -0.000066947 -0.000154690 -0.000077077 27 1 0.000153767 -0.000106136 0.000051489 28 1 0.000445709 0.000260410 -0.001816736 29 6 -0.000542724 -0.000524190 -0.001121910 30 1 -0.000703143 0.000176950 -0.000005783 31 1 -0.000036834 -0.000125410 0.000225854 32 1 0.000012502 0.000201289 0.000145902 33 1 0.000101771 0.000050148 -0.000459043 34 1 0.000528807 0.000268471 -0.000164834 ------------------------------------------------------------------- Cartesian Forces: Max 0.005420503 RMS 0.001311442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007681039 RMS 0.000876475 Search for a local minimum. Step number 10 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 10 9 ITU= 0 0 1 1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99178. Iteration 1 RMS(Cart)= 0.13250939 RMS(Int)= 0.00468958 Iteration 2 RMS(Cart)= 0.00770486 RMS(Int)= 0.00001585 Iteration 3 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51649 0.00768 0.01197 0.00000 0.01197 2.52846 R2 2.83653 0.00147 0.00447 0.00000 0.00447 2.84100 R3 2.05899 0.00000 -0.00050 0.00000 -0.00050 2.05849 R4 2.87252 0.00049 -0.00167 0.00000 -0.00167 2.87085 R5 2.06827 -0.00032 -0.00099 0.00000 -0.00099 2.06729 R6 2.08381 -0.00003 0.00067 0.00000 0.00067 2.08448 R7 2.91890 0.00274 0.00626 0.00000 0.00626 2.92516 R8 3.64567 -0.00154 -0.00773 0.00000 -0.00773 3.63794 R9 2.07478 -0.00008 0.00002 0.00000 0.00002 2.07481 R10 2.06908 -0.00021 -0.00119 0.00000 -0.00119 2.06789 R11 2.07390 -0.00028 -0.00063 0.00000 -0.00063 2.07326 R12 3.57985 -0.00050 -0.00368 0.00000 -0.00368 3.57617 R13 3.57990 0.00108 0.00771 0.00000 0.00771 3.58761 R14 3.59433 -0.00107 -0.00699 0.00000 -0.00699 3.58734 R15 2.07151 0.00012 0.00039 0.00000 0.00039 2.07191 R16 2.07382 -0.00123 -0.00274 0.00000 -0.00274 2.07108 R17 2.07210 -0.00026 -0.00090 0.00000 -0.00090 2.07119 R18 2.07497 -0.00065 -0.00247 0.00000 -0.00247 2.07249 R19 2.07256 0.00003 -0.00047 0.00000 -0.00047 2.07209 R20 2.06623 0.00066 0.00334 0.00000 0.00334 2.06957 R21 2.66054 0.00050 0.00155 0.00000 0.00155 2.66209 R22 2.65979 -0.00070 -0.00211 0.00000 -0.00211 2.65767 R23 2.63877 -0.00095 -0.00220 0.00000 -0.00220 2.63657 R24 2.05320 0.00188 0.00467 0.00000 0.00467 2.05786 R25 2.63872 0.00008 0.00047 0.00000 0.00047 2.63919 R26 2.05439 0.00010 0.00038 0.00000 0.00038 2.05477 R27 2.63650 0.00005 -0.00016 0.00000 -0.00016 2.63634 R28 2.05451 -0.00011 -0.00020 0.00000 -0.00020 2.05430 R29 2.64032 -0.00029 -0.00041 0.00000 -0.00041 2.63991 R30 2.05538 -0.00019 -0.00057 0.00000 -0.00057 2.05480 R31 2.05672 -0.00066 -0.00159 0.00000 -0.00159 2.05514 R32 2.07457 0.00069 0.00179 0.00000 0.00179 2.07636 R33 2.07728 -0.00026 -0.00054 0.00000 -0.00054 2.07674 R34 2.07115 -0.00022 -0.00075 0.00000 -0.00075 2.07040 A1 2.17532 -0.00013 -0.00321 0.00000 -0.00321 2.17211 A2 2.09009 0.00028 0.00149 0.00000 0.00149 2.09159 A3 2.01744 -0.00015 0.00153 0.00000 0.00153 2.01898 A4 2.24828 0.00007 -0.00180 0.00000 -0.00180 2.24648 A5 2.03720 0.00023 0.00093 0.00000 0.00093 2.03812 A6 1.99754 -0.00028 0.00098 0.00000 0.00098 1.99852 A7 1.89672 -0.00084 -0.00706 0.00000 -0.00706 1.88966 A8 1.90067 0.00149 0.01140 0.00000 0.01140 1.91207 A9 2.00981 0.00041 0.01532 0.00000 0.01532 2.02513 A10 1.83206 0.00192 0.01791 0.00000 0.01791 1.84998 A11 1.89113 -0.00117 -0.03014 0.00000 -0.03014 1.86099 A12 1.92488 -0.00168 -0.00766 0.00000 -0.00766 1.91722 A13 1.93550 -0.00042 -0.00232 0.00000 -0.00232 1.93318 A14 1.94694 0.00067 0.00507 0.00000 0.00507 1.95201 A15 1.94562 0.00049 -0.00083 0.00000 -0.00083 1.94479 A16 1.87676 0.00007 0.00291 0.00000 0.00291 1.87967 A17 1.87542 -0.00038 -0.00566 0.00000 -0.00566 1.86976 A18 1.88033 -0.00048 0.00061 0.00000 0.00061 1.88094 A19 1.91770 -0.00013 0.00117 0.00000 0.00117 1.91887 A20 1.97151 0.00077 0.00283 0.00000 0.00283 1.97434 A21 1.89594 -0.00117 -0.02270 0.00000 -0.02270 1.87324 A22 1.91995 -0.00066 -0.01264 0.00000 -0.01264 1.90730 A23 1.89756 0.00129 0.02438 0.00000 0.02438 1.92194 A24 1.85892 -0.00006 0.00813 0.00000 0.00813 1.86705 A25 1.93772 0.00044 0.00642 0.00000 0.00642 1.94414 A26 1.93870 -0.00095 -0.01854 0.00000 -0.01854 1.92016 A27 1.94778 0.00055 0.01306 0.00000 0.01306 1.96084 A28 1.87806 0.00020 0.00136 0.00000 0.00136 1.87943 A29 1.88185 -0.00040 -0.00172 0.00000 -0.00172 1.88013 A30 1.87673 0.00016 -0.00081 0.00000 -0.00081 1.87591 A31 1.90029 0.00079 0.01038 0.00000 0.01039 1.91068 A32 1.94238 0.00013 0.01391 0.00000 0.01391 1.95629 A33 1.98354 -0.00056 -0.02228 0.00000 -0.02228 1.96126 A34 1.86769 -0.00010 0.00566 0.00000 0.00566 1.87335 A35 1.88338 -0.00050 -0.00684 0.00000 -0.00684 1.87654 A36 1.88224 0.00022 -0.00028 0.00000 -0.00028 1.88196 A37 2.11375 -0.00144 -0.01156 0.00000 -0.01156 2.10219 A38 2.12943 0.00030 0.00569 0.00000 0.00569 2.13513 A39 2.03939 0.00115 0.00645 0.00000 0.00645 2.04584 A40 2.12828 -0.00088 -0.00557 0.00000 -0.00557 2.12271 A41 2.08809 0.00062 0.00379 0.00000 0.00379 2.09188 A42 2.06682 0.00026 0.00177 0.00000 0.00177 2.06859 A43 2.09329 0.00004 0.00049 0.00000 0.00049 2.09377 A44 2.09197 0.00009 0.00196 0.00000 0.00196 2.09393 A45 2.09793 -0.00013 -0.00245 0.00000 -0.00245 2.09548 A46 2.08386 0.00054 0.00353 0.00000 0.00353 2.08738 A47 2.09932 -0.00026 -0.00182 0.00000 -0.00182 2.09751 A48 2.09997 -0.00028 -0.00168 0.00000 -0.00168 2.09830 A49 2.09773 -0.00036 -0.00266 0.00000 -0.00266 2.09507 A50 2.09619 0.00003 -0.00061 0.00000 -0.00061 2.09558 A51 2.08925 0.00032 0.00328 0.00000 0.00328 2.09253 A52 2.12380 -0.00049 -0.00221 0.00000 -0.00221 2.12158 A53 2.09747 -0.00059 -0.00770 0.00000 -0.00770 2.08977 A54 2.06191 0.00109 0.00992 0.00000 0.00992 2.07183 A55 1.94313 0.00036 0.00184 0.00000 0.00184 1.94497 A56 1.94468 -0.00002 0.00006 0.00000 0.00006 1.94473 A57 1.94719 -0.00018 -0.00168 0.00000 -0.00168 1.94551 A58 1.85848 -0.00014 -0.00044 0.00000 -0.00044 1.85804 A59 1.88400 -0.00009 -0.00019 0.00000 -0.00019 1.88381 A60 1.88253 0.00006 0.00043 0.00000 0.00043 1.88297 D1 3.12943 -0.00025 -0.00321 0.00000 -0.00321 3.12621 D2 -0.03298 0.00077 0.00555 0.00000 0.00555 -0.02743 D3 0.01673 -0.00013 0.00386 0.00000 0.00386 0.02059 D4 3.13751 0.00089 0.01263 0.00000 0.01263 -3.13305 D5 2.11567 0.00010 0.02581 0.00000 0.02581 2.14148 D6 -2.09557 0.00015 0.02651 0.00000 0.02651 -2.06906 D7 0.00964 0.00009 0.02594 0.00000 0.02594 0.03559 D8 -1.05374 -0.00001 0.01900 0.00000 0.01900 -1.03473 D9 1.01821 0.00004 0.01970 0.00000 0.01970 1.03791 D10 3.12343 -0.00002 0.01913 0.00000 0.01913 -3.14062 D11 -1.30900 0.00276 0.00001 0.00000 0.00001 -1.30900 D12 2.98760 0.00016 -0.02339 0.00000 -0.02339 2.96420 D13 0.81557 0.00089 -0.03411 0.00000 -0.03411 0.78146 D14 1.85301 0.00176 -0.00859 0.00000 -0.00859 1.84442 D15 -0.13358 -0.00084 -0.03199 0.00000 -0.03199 -0.16557 D16 -2.30560 -0.00011 -0.04271 0.00000 -0.04271 -2.34831 D17 0.97542 -0.00014 -0.00828 0.00000 -0.00828 0.96714 D18 3.06686 0.00012 -0.00277 0.00000 -0.00277 3.06409 D19 -1.11345 0.00030 0.00094 0.00000 0.00094 -1.11251 D20 -1.05305 -0.00086 -0.01501 0.00000 -0.01501 -1.06806 D21 1.03839 -0.00060 -0.00950 0.00000 -0.00950 1.02889 D22 3.14127 -0.00042 -0.00579 0.00000 -0.00579 3.13548 D23 -3.08651 0.00027 0.01428 0.00000 0.01428 -3.07223 D24 -0.99507 0.00053 0.01979 0.00000 0.01979 -0.97528 D25 1.10780 0.00071 0.02350 0.00000 0.02350 1.13130 D26 0.98272 0.00050 0.06359 0.00000 0.06359 1.04631 D27 -1.16831 0.00091 0.07711 0.00000 0.07711 -1.09120 D28 3.05652 0.00129 0.08019 0.00000 0.08019 3.13671 D29 3.11031 -0.00119 0.04193 0.00000 0.04193 -3.13094 D30 0.95928 -0.00078 0.05545 0.00000 0.05545 1.01473 D31 -1.09908 -0.00040 0.05853 0.00000 0.05853 -1.04055 D32 -1.17657 -0.00045 0.04277 0.00000 0.04277 -1.13379 D33 2.95559 -0.00004 0.05629 0.00000 0.05629 3.01188 D34 0.89723 0.00034 0.05937 0.00000 0.05937 0.95660 D35 -3.10939 -0.00031 -0.01757 0.00000 -0.01757 -3.12696 D36 -1.02030 -0.00040 -0.02389 0.00000 -0.02389 -1.04418 D37 1.07384 -0.00047 -0.02886 0.00000 -0.02886 1.04497 D38 -0.92839 0.00011 -0.02190 0.00000 -0.02190 -0.95029 D39 1.16071 0.00002 -0.02822 0.00000 -0.02822 1.13249 D40 -3.02835 -0.00005 -0.03320 0.00000 -0.03320 -3.06155 D41 1.10100 0.00041 -0.00527 0.00000 -0.00527 1.09572 D42 -3.09310 0.00032 -0.01159 0.00000 -0.01159 -3.10469 D43 -0.99896 0.00025 -0.01657 0.00000 -0.01657 -1.01553 D44 -3.04823 0.00014 0.12485 0.00000 0.12485 -2.92339 D45 -0.99370 0.00059 0.14698 0.00000 0.14698 -0.84672 D46 1.13531 0.00058 0.14070 0.00000 0.14070 1.27601 D47 1.08516 0.00026 0.13069 0.00000 0.13069 1.21586 D48 3.13970 0.00071 0.15282 0.00000 0.15282 -2.99067 D49 -1.01448 0.00069 0.14655 0.00000 0.14655 -0.86794 D50 -0.96833 -0.00089 0.10384 0.00000 0.10384 -0.86449 D51 1.08620 -0.00044 0.12597 0.00000 0.12597 1.21217 D52 -3.06798 -0.00045 0.11970 0.00000 0.11970 -2.94828 D53 0.96197 -0.00002 0.13349 0.00000 0.13349 1.09546 D54 -2.21846 0.00026 0.16386 0.00000 0.16386 -2.05460 D55 3.04840 -0.00011 0.13550 0.00000 0.13550 -3.09929 D56 -0.13203 0.00018 0.16586 0.00000 0.16587 0.03384 D57 -1.16654 -0.00025 0.13811 0.00000 0.13811 -1.02843 D58 1.93622 0.00004 0.16848 0.00000 0.16848 2.10470 D59 3.10927 0.00014 0.02504 0.00000 0.02504 3.13431 D60 -0.03400 0.00010 0.02808 0.00000 0.02808 -0.00592 D61 0.00459 -0.00012 -0.00382 0.00000 -0.00382 0.00077 D62 -3.13868 -0.00015 -0.00079 0.00000 -0.00079 -3.13947 D63 -3.10602 -0.00012 -0.02622 0.00000 -0.02622 -3.13224 D64 0.03881 -0.00018 -0.03091 0.00000 -0.03091 0.00791 D65 -0.00169 0.00010 0.00284 0.00000 0.00284 0.00114 D66 -3.14005 0.00004 -0.00185 0.00000 -0.00185 3.14129 D67 -0.00080 -0.00004 -0.00108 0.00000 -0.00108 -0.00189 D68 3.14158 -0.00005 -0.00060 0.00000 -0.00060 3.14099 D69 -3.14074 0.00000 -0.00408 0.00000 -0.00408 3.13837 D70 0.00165 -0.00001 -0.00359 0.00000 -0.00359 -0.00195 D71 -0.00599 0.00021 0.00707 0.00000 0.00707 0.00108 D72 -3.13855 -0.00005 -0.00190 0.00000 -0.00190 -3.14045 D73 3.13481 0.00022 0.00659 0.00000 0.00659 3.14140 D74 0.00224 -0.00004 -0.00238 0.00000 -0.00238 -0.00014 D75 0.00883 -0.00022 -0.00804 0.00000 -0.00804 0.00079 D76 -3.13831 -0.00013 -0.00299 0.00000 -0.00299 -3.14130 D77 3.14139 0.00004 0.00093 0.00000 0.00093 -3.14086 D78 -0.00575 0.00014 0.00598 0.00000 0.00598 0.00023 D79 -0.00499 0.00007 0.00305 0.00000 0.00305 -0.00194 D80 3.13343 0.00012 0.00766 0.00000 0.00766 3.14109 D81 -3.14106 -0.00003 -0.00197 0.00000 -0.00197 3.14015 D82 -0.00264 0.00003 0.00264 0.00000 0.00264 -0.00001 Item Value Threshold Converged? Maximum Force 0.007681 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.512495 0.001800 NO RMS Displacement 0.133959 0.001200 NO Predicted change in Energy=-4.711892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316477 0.719404 0.284729 2 6 0 0.441118 -0.161631 0.948110 3 6 0 1.530548 0.103949 1.973073 4 1 0 2.426068 0.465488 1.440087 5 6 0 1.943513 -1.227036 2.646884 6 1 0 2.247655 -1.966340 1.894290 7 1 0 2.781584 -1.091003 3.337231 8 1 0 1.111602 -1.665028 3.212365 9 14 0 1.122170 1.418665 3.318739 10 6 0 -0.398183 0.879049 4.307992 11 1 0 -0.661081 1.619385 5.072776 12 1 0 -1.260502 0.769328 3.640525 13 1 0 -0.247620 -0.082423 4.812155 14 6 0 0.821232 3.150617 2.601792 15 1 0 0.816729 3.887025 3.414485 16 1 0 1.606761 3.447129 1.896566 17 1 0 -0.140565 3.225845 2.083447 18 6 0 2.632878 1.546577 4.461142 19 6 0 3.874076 1.982398 3.957188 20 6 0 4.997911 2.093710 4.776473 21 6 0 4.907385 1.771371 6.132346 22 6 0 3.689861 1.337968 6.657776 23 6 0 2.570427 1.227414 5.829405 24 1 0 1.632333 0.886967 6.261606 25 1 0 3.610698 1.085256 7.712391 26 1 0 5.780568 1.857852 6.774088 27 1 0 5.943068 2.432454 4.359056 28 1 0 3.970399 2.242752 2.904190 29 6 0 -1.361707 0.348146 -0.730088 30 1 0 -2.348476 0.744620 -0.453738 31 1 0 -1.125491 0.763121 -1.719897 32 1 0 -1.451801 -0.738826 -0.833702 33 1 0 -0.170659 1.787212 0.443173 34 1 0 0.257853 -1.220787 0.744755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338001 0.000000 3 C 2.576974 1.519191 0.000000 4 H 2.986784 2.139006 1.103059 0.000000 5 C 3.804729 2.505616 1.547928 2.133977 0.000000 6 H 4.047059 2.723199 2.192384 2.480307 1.097940 7 H 4.710979 3.471226 2.203163 2.479559 1.094279 8 H 4.036828 2.799393 2.200146 3.067229 1.097124 9 Si 3.429853 2.929342 1.925115 2.477504 2.850566 10 C 4.027259 3.616109 3.126121 4.046271 3.560676 11 H 4.884068 4.625984 4.087535 4.904936 4.557518 12 H 3.486408 3.318326 3.318597 4.304073 3.903652 13 H 4.598397 3.925745 3.355146 4.338163 3.286275 14 C 3.545979 3.721577 3.190706 3.336911 4.519447 15 H 4.594928 4.755597 4.110824 4.265576 5.292682 16 H 3.706393 3.909148 3.344924 3.125671 4.745967 17 H 3.090079 3.619715 3.542745 3.823753 4.948636 18 C 5.179319 4.479194 3.080064 3.215323 3.385216 19 C 5.713392 5.043471 3.599639 3.276208 3.967926 20 C 7.092758 6.364534 4.882705 4.516299 4.989174 21 C 7.911384 7.110579 5.610960 5.466219 5.470231 22 C 7.553086 6.738206 5.303949 5.438996 5.071118 23 C 6.271820 5.503675 4.149074 4.457295 4.067651 24 H 6.288800 5.545429 4.360618 4.904560 4.199054 25 H 8.409918 7.573405 6.183022 6.413210 5.812535 26 H 8.976738 8.156596 6.647450 6.453133 6.424433 27 H 7.662675 6.973900 5.530387 4.975804 5.685055 28 H 5.249711 4.697140 3.375548 2.772583 4.026649 29 C 1.503392 2.515233 3.966340 4.366997 4.980925 30 H 2.162172 3.250892 4.620249 5.144002 5.649996 31 H 2.162160 3.229194 4.596420 4.763156 5.696340 32 H 2.160157 2.662921 4.181227 4.653853 4.886817 33 H 1.089304 2.104096 2.840436 3.079574 4.290892 34 H 2.075047 1.093962 2.209852 2.833402 2.541571 6 7 8 9 10 6 H 0.000000 7 H 1.770134 0.000000 8 H 1.765992 1.770293 0.000000 9 Si 3.841098 3.008726 3.085545 0.000000 10 C 4.574130 3.864506 3.154707 1.892427 0.000000 11 H 5.605439 4.712777 4.170240 2.509367 1.096406 12 H 4.779162 4.459964 3.425826 2.490444 1.095968 13 H 4.276621 3.516919 2.628964 2.521881 1.096028 14 C 5.358964 4.730243 4.862875 1.898483 3.091620 15 H 6.214534 5.352326 5.563551 2.489029 3.364860 16 H 5.451275 4.904118 5.301949 2.524296 4.053370 17 H 5.718232 5.361540 5.173299 2.527123 3.243828 18 C 4.367805 2.870910 3.766714 1.898337 3.107471 19 C 4.742713 3.320193 4.635703 2.880694 4.426357 20 C 5.688136 4.138348 5.628317 4.195479 5.550920 21 C 6.245459 4.530440 5.894328 4.729549 5.680981 22 C 5.974045 4.213181 5.247501 4.212923 4.737530 23 C 5.078324 3.410363 4.164528 2.904732 3.353908 24 H 5.252945 3.712831 4.010201 3.033716 2.817741 25 H 6.709727 4.956366 5.836076 5.060446 5.263419 26 H 7.135709 5.431541 6.848051 5.816614 6.724333 27 H 6.251443 4.842918 6.437960 5.034986 6.528946 28 H 4.658776 3.565772 4.851643 2.993890 4.786946 29 C 5.027097 5.981730 5.070805 4.869153 5.156790 30 H 5.829834 6.637656 5.587383 5.170232 5.147406 31 H 5.647160 6.654138 5.935293 5.556039 6.072715 32 H 4.757595 5.953340 4.878477 5.340679 5.492235 33 H 4.695012 5.037403 4.607665 3.174289 3.976601 34 H 2.415904 3.620358 2.648648 3.786706 4.187643 11 12 13 14 15 11 H 0.000000 12 H 1.770098 0.000000 13 H 1.770599 1.767520 0.000000 14 C 3.263080 3.329133 4.059643 0.000000 15 H 3.174279 3.753135 4.340834 1.096717 0.000000 16 H 4.309532 4.293392 4.939345 1.096503 1.766844 17 H 3.433328 3.116605 4.289749 1.095169 1.767833 18 C 3.351054 4.054126 3.327780 3.051588 3.141908 19 C 4.684438 5.285424 4.688586 3.538600 3.642733 20 C 5.686561 6.497084 5.679122 4.826069 4.749029 21 C 5.670414 6.727265 5.635027 5.573488 5.347543 22 C 4.639193 5.825225 4.574668 5.288264 5.027078 23 C 3.341971 4.435883 3.269841 4.144380 3.997603 24 H 2.685051 3.905432 2.564147 4.379068 4.215644 25 H 5.049847 6.356768 4.966031 6.177788 5.841932 26 H 6.666796 7.783365 6.629699 6.608655 6.328047 27 H 6.692179 7.427900 6.697353 5.462320 5.411778 28 H 5.151889 5.484113 5.180584 3.291340 3.593003 29 C 5.981651 4.392026 5.669483 4.870368 5.869134 30 H 5.844217 4.236423 5.729505 5.017183 5.903929 31 H 6.862162 5.362125 6.644795 5.307246 6.316081 32 H 6.408812 4.725445 5.810044 5.665427 6.677711 33 H 4.658530 3.528017 4.752837 2.739043 3.769993 34 H 5.257640 3.827720 4.253836 4.782798 5.790471 16 17 18 19 20 16 H 0.000000 17 H 1.771169 0.000000 18 C 3.352919 4.020617 0.000000 19 C 3.395926 4.601566 1.408717 0.000000 20 C 4.650323 5.910842 2.447891 1.395215 0.000000 21 C 5.625310 6.632561 2.831401 2.417348 1.396599 22 C 5.608653 6.257853 2.446616 2.782518 2.412767 23 C 4.617684 5.037401 1.406381 2.403060 2.784208 24 H 5.060500 5.105931 2.162833 3.396428 3.871559 25 H 6.589236 7.095006 3.426305 3.869856 3.400141 26 H 6.613372 7.676806 3.918490 3.403697 2.158391 27 H 5.088908 6.543582 3.428201 2.155175 1.087339 28 H 2.837713 4.305824 2.167423 1.088975 2.140897 29 C 5.031382 4.205748 6.658965 7.214898 8.591504 30 H 5.335858 4.179552 7.043654 7.727128 9.118363 31 H 5.267628 4.636865 7.276289 7.662349 9.026037 32 H 5.859299 5.093890 7.067039 7.663070 9.005337 33 H 2.833178 2.181988 4.905283 5.361555 6.751707 34 H 4.993562 4.660834 5.206783 5.801481 7.050446 21 22 23 24 25 21 C 0.000000 22 C 1.395091 0.000000 23 C 2.418477 1.396980 0.000000 24 H 3.394826 2.143309 1.087531 0.000000 25 H 2.156083 1.087356 2.155925 2.461306 0.000000 26 H 1.087089 2.157514 3.405126 4.291050 2.487097 27 H 2.157366 3.399847 3.871532 4.958898 4.301134 28 H 3.394279 3.871272 3.398193 4.310098 4.958627 29 C 9.403194 9.004367 7.698164 7.624853 9.825660 30 H 9.852828 9.348112 7.994159 7.807877 10.115011 31 H 9.953385 9.680055 8.418274 8.445432 10.559513 32 H 9.760438 9.320515 8.027540 7.905598 10.099103 33 H 7.625841 7.329851 6.069466 6.157547 8.223924 34 H 7.719928 7.299981 6.098799 6.063618 8.068913 26 27 28 29 30 26 H 0.000000 27 H 2.487762 0.000000 28 H 4.289636 2.458464 0.000000 29 C 10.469191 9.143493 6.725240 0.000000 30 H 10.934446 9.734550 7.310831 1.098760 0.000000 31 H 11.001812 9.471265 7.038436 1.098965 1.760452 32 H 10.813342 9.576316 7.229238 1.095610 1.774545 33 H 8.689222 7.288905 4.838644 2.205912 2.575720 34 H 8.736776 7.663616 5.517450 2.694380 3.477378 31 32 33 34 31 H 0.000000 32 H 1.774165 0.000000 33 H 2.576692 3.106863 0.000000 34 H 3.453120 2.376285 3.053298 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639440 0.3029357 0.2984261 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2552183502 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000096 0.000022 -0.000077 Rot= 1.000000 0.000005 0.000012 0.000013 Ang= 0.00 deg. B after Tr= -0.011222 -0.000010 0.008727 Rot= 0.999997 -0.000854 -0.001474 -0.001577 Ang= -0.27 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937625855 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001414569 0.000145587 -0.001613290 2 6 -0.002379372 0.000286699 0.002524347 3 6 0.001686418 -0.002421991 -0.001128250 4 1 -0.000705262 0.002025593 0.000217311 5 6 -0.000000554 -0.000019797 0.000013013 6 1 0.000002511 0.000009767 -0.000002705 7 1 0.000006598 0.000002960 -0.000005723 8 1 0.000021810 0.000006134 -0.000016436 9 14 0.000019737 -0.000007242 0.000031729 10 6 -0.000012815 -0.000023853 -0.000021832 11 1 -0.000005083 -0.000007304 0.000007021 12 1 0.000017688 -0.000013084 0.000017980 13 1 0.000002829 0.000000717 -0.000016404 14 6 -0.000026994 0.000015778 0.000022007 15 1 -0.000006526 -0.000006519 -0.000007097 16 1 -0.000008375 0.000004299 -0.000002919 17 1 0.000000795 -0.000009809 0.000009112 18 6 0.000013629 -0.000026458 0.000040981 19 6 0.000002022 -0.000001888 0.000047598 20 6 -0.000018024 0.000006821 -0.000013829 21 6 -0.000004160 0.000006599 0.000002682 22 6 0.000007335 -0.000001744 0.000006855 23 6 -0.000028224 0.000007763 -0.000026090 24 1 0.000008944 -0.000003872 -0.000009786 25 1 0.000004135 -0.000002772 -0.000007543 26 1 -0.000001206 0.000005787 -0.000000851 27 1 -0.000003951 0.000010900 0.000000761 28 1 0.000001513 0.000018563 -0.000055551 29 6 -0.000000502 0.000010520 -0.000020082 30 1 -0.000014160 -0.000004193 0.000004504 31 1 -0.000005950 -0.000001735 0.000009995 32 1 0.000002246 -0.000004754 -0.000003642 33 1 -0.000003636 -0.000007731 0.000000177 34 1 0.000012016 0.000000259 -0.000004041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524347 RMS 0.000554756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661549 RMS 0.000200515 Search for a local minimum. Step number 11 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 ITU= 0 0 0 1 1 -1 0 0 -1 1 0 Eigenvalues --- -0.00008 0.00110 0.00122 0.00174 0.00252 Eigenvalues --- 0.00310 0.00816 0.01181 0.01984 0.02021 Eigenvalues --- 0.02054 0.02140 0.02180 0.02356 0.02441 Eigenvalues --- 0.02514 0.02632 0.02717 0.02733 0.03033 Eigenvalues --- 0.03181 0.03520 0.03884 0.03982 0.04306 Eigenvalues --- 0.04768 0.05006 0.05178 0.05265 0.05421 Eigenvalues --- 0.06947 0.07100 0.08328 0.08678 0.11184 Eigenvalues --- 0.11676 0.11872 0.12083 0.12338 0.12626 Eigenvalues --- 0.13124 0.13209 0.13310 0.14064 0.14457 Eigenvalues --- 0.14682 0.14833 0.15203 0.15396 0.15884 Eigenvalues --- 0.15952 0.16055 0.16088 0.16322 0.16672 Eigenvalues --- 0.17097 0.18407 0.18778 0.19266 0.19724 Eigenvalues --- 0.19886 0.21468 0.21892 0.22292 0.24903 Eigenvalues --- 0.28404 0.31574 0.32217 0.32792 0.33531 Eigenvalues --- 0.33663 0.33778 0.33812 0.33950 0.33967 Eigenvalues --- 0.34030 0.34103 0.34167 0.34262 0.34363 Eigenvalues --- 0.34558 0.35040 0.35136 0.35143 0.35156 Eigenvalues --- 0.35356 0.35418 0.36124 0.37887 0.41423 Eigenvalues --- 0.41859 0.46215 0.47030 0.50794 0.65133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 is -8.09D-05 should be greater than 0.000000 Eigenvector: D58 D54 D56 D57 D53 1 0.41349 0.41314 0.41164 0.38478 0.38443 D55 D41 D38 D43 D40 1 0.38292 -0.06254 -0.06086 -0.05957 -0.05789 Use linear search instead of GDIIS. RFO step: Lambda=-1.02613664D-04 EMin=-1.00000000D-04 I= 1 Eig= -1.00D-04 Dot1= -9.82D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.82D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.32D-07. Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.12638130 RMS(Int)= 0.00971854 Iteration 2 RMS(Cart)= 0.02928438 RMS(Int)= 0.00028266 Iteration 3 RMS(Cart)= 0.00053073 RMS(Int)= 0.00000609 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000609 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52846 0.00011 0.00001 0.00102 0.00103 2.52948 R2 2.84100 0.00002 0.00000 0.00038 0.00039 2.84139 R3 2.05849 -0.00001 0.00000 -0.00021 -0.00021 2.05827 R4 2.87085 0.00002 0.00000 0.00001 0.00001 2.87086 R5 2.06729 0.00000 0.00000 -0.00013 -0.00013 2.06716 R6 2.08448 -0.00002 0.00000 0.00028 0.00028 2.08476 R7 2.92516 0.00001 0.00000 0.00079 0.00079 2.92595 R8 3.63794 -0.00001 0.00000 -0.00209 -0.00209 3.63585 R9 2.07481 -0.00001 0.00000 0.00008 0.00008 2.07488 R10 2.06789 0.00000 0.00000 -0.00024 -0.00024 2.06765 R11 2.07326 -0.00002 0.00000 -0.00051 -0.00051 2.07276 R12 3.57617 -0.00001 0.00000 -0.00040 -0.00040 3.57577 R13 3.58761 0.00001 0.00000 0.00117 0.00117 3.58879 R14 3.58734 -0.00002 0.00000 -0.00019 -0.00019 3.58715 R15 2.07191 0.00001 0.00000 0.00010 0.00010 2.07201 R16 2.07108 -0.00002 0.00000 -0.00010 -0.00010 2.07098 R17 2.07119 -0.00002 0.00000 -0.00032 -0.00032 2.07087 R18 2.07249 -0.00001 0.00000 -0.00007 -0.00007 2.07242 R19 2.07209 0.00001 0.00000 -0.00004 -0.00004 2.07205 R20 2.06957 -0.00001 0.00000 0.00043 0.00043 2.07000 R21 2.66209 0.00000 0.00000 0.00023 0.00023 2.66232 R22 2.65767 -0.00004 0.00000 -0.00058 -0.00057 2.65710 R23 2.63657 -0.00002 0.00000 -0.00025 -0.00025 2.63632 R24 2.05786 0.00006 0.00000 0.00082 0.00082 2.05868 R25 2.63919 0.00001 0.00000 0.00050 0.00050 2.63968 R26 2.05477 0.00000 0.00000 -0.00004 -0.00004 2.05473 R27 2.63634 0.00000 0.00000 -0.00019 -0.00019 2.63615 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63991 0.00000 0.00000 0.00020 0.00020 2.64011 R30 2.05480 -0.00001 0.00000 -0.00005 -0.00005 2.05476 R31 2.05514 -0.00001 0.00000 -0.00030 -0.00030 2.05484 R32 2.07636 0.00001 0.00000 0.00012 0.00012 2.07648 R33 2.07674 -0.00001 0.00000 -0.00004 -0.00004 2.07670 R34 2.07040 0.00000 0.00000 -0.00007 -0.00007 2.07034 A1 2.17211 0.00001 0.00000 -0.00030 -0.00030 2.17181 A2 2.09159 -0.00001 0.00000 0.00027 0.00027 2.09185 A3 2.01898 -0.00001 0.00000 -0.00001 -0.00001 2.01897 A4 2.24648 0.00000 0.00000 0.00024 0.00023 2.24672 A5 2.03812 0.00001 0.00000 0.00019 0.00019 2.03831 A6 1.99852 -0.00001 0.00000 -0.00042 -0.00042 1.99811 A7 1.88966 0.00001 0.00000 -0.00307 -0.00308 1.88659 A8 1.91207 0.00021 0.00001 0.00080 0.00081 1.91288 A9 2.02513 -0.00019 0.00001 0.00116 0.00117 2.02631 A10 1.84998 0.00058 0.00001 0.00098 0.00099 1.85097 A11 1.86099 -0.00054 -0.00002 0.00049 0.00048 1.86146 A12 1.91722 -0.00002 0.00000 -0.00044 -0.00044 1.91678 A13 1.93318 0.00000 0.00000 -0.00037 -0.00037 1.93281 A14 1.95201 0.00000 0.00000 0.00044 0.00044 1.95245 A15 1.94479 0.00000 0.00000 -0.00017 -0.00017 1.94462 A16 1.87967 0.00000 0.00000 -0.00013 -0.00013 1.87954 A17 1.86976 0.00000 0.00000 -0.00012 -0.00012 1.86964 A18 1.88094 0.00000 0.00000 0.00036 0.00036 1.88130 A19 1.91887 -0.00001 0.00000 0.00173 0.00173 1.92060 A20 1.97434 0.00000 0.00000 0.00196 0.00196 1.97630 A21 1.87324 0.00000 -0.00001 -0.00459 -0.00460 1.86864 A22 1.90730 0.00000 -0.00001 -0.00256 -0.00257 1.90474 A23 1.92194 0.00001 0.00001 0.00276 0.00278 1.92472 A24 1.86705 0.00000 0.00000 0.00075 0.00076 1.86781 A25 1.94414 0.00000 0.00000 0.00253 0.00253 1.94667 A26 1.92016 0.00001 -0.00001 -0.00190 -0.00191 1.91825 A27 1.96084 -0.00001 0.00001 -0.00115 -0.00115 1.95970 A28 1.87943 0.00000 0.00000 -0.00282 -0.00282 1.87661 A29 1.88013 0.00000 0.00000 0.00061 0.00061 1.88074 A30 1.87591 0.00000 0.00000 0.00271 0.00271 1.87862 A31 1.91068 0.00001 0.00001 -0.00082 -0.00082 1.90986 A32 1.95629 0.00000 0.00001 -0.00243 -0.00242 1.95387 A33 1.96126 -0.00001 -0.00001 0.00142 0.00141 1.96266 A34 1.87335 0.00000 0.00000 -0.00070 -0.00070 1.87265 A35 1.87654 0.00000 0.00000 -0.00030 -0.00031 1.87623 A36 1.88196 0.00000 0.00000 0.00285 0.00285 1.88481 A37 2.10219 -0.00002 -0.00001 -0.00095 -0.00100 2.10119 A38 2.13513 -0.00001 0.00000 -0.00049 -0.00053 2.13460 A39 2.04584 0.00002 0.00000 0.00131 0.00129 2.04713 A40 2.12271 -0.00001 0.00000 -0.00071 -0.00071 2.12201 A41 2.09188 0.00000 0.00000 -0.00066 -0.00066 2.09122 A42 2.06859 0.00001 0.00000 0.00137 0.00136 2.06995 A43 2.09377 0.00000 0.00000 -0.00031 -0.00031 2.09346 A44 2.09393 0.00000 0.00000 0.00061 0.00061 2.09454 A45 2.09548 0.00000 0.00000 -0.00030 -0.00030 2.09518 A46 2.08738 0.00000 0.00000 0.00060 0.00060 2.08798 A47 2.09751 0.00000 0.00000 -0.00035 -0.00035 2.09715 A48 2.09830 0.00000 0.00000 -0.00025 -0.00025 2.09805 A49 2.09507 0.00000 0.00000 -0.00012 -0.00012 2.09495 A50 2.09558 0.00000 0.00000 -0.00026 -0.00026 2.09532 A51 2.09253 0.00000 0.00000 0.00037 0.00038 2.09291 A52 2.12158 -0.00001 0.00000 -0.00077 -0.00076 2.12082 A53 2.08977 0.00000 0.00000 -0.00014 -0.00015 2.08962 A54 2.07183 0.00001 0.00000 0.00091 0.00091 2.07274 A55 1.94497 0.00000 0.00000 0.00013 0.00013 1.94510 A56 1.94473 0.00000 0.00000 -0.00025 -0.00025 1.94448 A57 1.94551 0.00000 0.00000 0.00004 0.00004 1.94555 A58 1.85804 0.00000 0.00000 -0.00005 -0.00005 1.85799 A59 1.88381 0.00000 0.00000 0.00006 0.00006 1.88387 A60 1.88297 0.00000 0.00000 0.00007 0.00007 1.88304 D1 3.12621 -0.00042 0.00000 -0.00105 -0.00105 3.12516 D2 -0.02743 0.00043 0.00000 -0.00032 -0.00031 -0.02774 D3 0.02059 -0.00042 0.00000 0.00056 0.00056 0.02116 D4 -3.13305 0.00043 0.00001 0.00130 0.00130 -3.13175 D5 2.14148 0.00000 0.00001 0.00355 0.00356 2.14504 D6 -2.06906 0.00000 0.00001 0.00341 0.00342 -2.06564 D7 0.03559 0.00000 0.00001 0.00335 0.00337 0.03896 D8 -1.03473 0.00000 0.00001 0.00200 0.00201 -1.03272 D9 1.03791 0.00000 0.00001 0.00186 0.00187 1.03978 D10 -3.14062 0.00000 0.00001 0.00181 0.00182 -3.13881 D11 -1.30900 0.00166 0.00000 0.00000 0.00000 -1.30900 D12 2.96420 0.00085 -0.00001 0.00009 0.00008 2.96428 D13 0.78146 0.00085 -0.00002 -0.00090 -0.00092 0.78054 D14 1.84442 0.00083 0.00000 -0.00072 -0.00073 1.84369 D15 -0.16557 0.00002 -0.00002 -0.00064 -0.00065 -0.16622 D16 -2.34831 0.00002 -0.00002 -0.00163 -0.00165 -2.34996 D17 0.96714 0.00018 0.00000 -0.00558 -0.00559 0.96155 D18 3.06409 0.00018 0.00000 -0.00571 -0.00571 3.05837 D19 -1.11251 0.00018 0.00000 -0.00507 -0.00507 -1.11758 D20 -1.06806 -0.00026 -0.00001 -0.00291 -0.00292 -1.07098 D21 1.02889 -0.00025 0.00000 -0.00304 -0.00305 1.02584 D22 3.13548 -0.00025 0.00000 -0.00240 -0.00240 3.13307 D23 -3.07223 0.00007 0.00001 -0.00380 -0.00379 -3.07602 D24 -0.97528 0.00007 0.00001 -0.00393 -0.00392 -0.97920 D25 1.13130 0.00007 0.00001 -0.00329 -0.00328 1.12803 D26 1.04631 0.00021 0.00003 0.01925 0.01928 1.06560 D27 -1.09120 0.00021 0.00004 0.01992 0.01995 -1.07124 D28 3.13671 0.00021 0.00004 0.02082 0.02086 -3.12561 D29 -3.13094 -0.00030 0.00002 0.01642 0.01644 -3.11450 D30 1.01473 -0.00029 0.00003 0.01708 0.01711 1.03185 D31 -1.04055 -0.00029 0.00003 0.01799 0.01802 -1.02252 D32 -1.13379 0.00009 0.00002 0.01762 0.01764 -1.11615 D33 3.01188 0.00009 0.00003 0.01828 0.01831 3.03019 D34 0.95660 0.00009 0.00003 0.01919 0.01922 0.97582 D35 -3.12696 0.00000 -0.00001 0.03463 0.03462 -3.09234 D36 -1.04418 0.00001 -0.00001 0.03147 0.03146 -1.01272 D37 1.04497 0.00000 -0.00001 0.03285 0.03283 1.07781 D38 -0.95029 -0.00001 -0.00001 0.03652 0.03651 -0.91378 D39 1.13249 0.00000 -0.00001 0.03336 0.03335 1.16583 D40 -3.06155 -0.00001 -0.00002 0.03473 0.03472 -3.02683 D41 1.09572 0.00000 0.00000 0.03752 0.03752 1.13324 D42 -3.10469 0.00000 -0.00001 0.03437 0.03436 -3.07033 D43 -1.01553 0.00000 -0.00001 0.03574 0.03573 -0.97980 D44 -2.92339 0.00000 0.00006 0.00828 0.00834 -2.91505 D45 -0.84672 0.00000 0.00007 0.00533 0.00541 -0.84131 D46 1.27601 0.00000 0.00007 0.00831 0.00838 1.28439 D47 1.21586 0.00001 0.00007 0.00658 0.00664 1.22250 D48 -2.99067 0.00001 0.00008 0.00363 0.00371 -2.98696 D49 -0.86794 0.00000 0.00007 0.00661 0.00668 -0.86126 D50 -0.86449 0.00000 0.00005 0.00425 0.00430 -0.86019 D51 1.21217 0.00000 0.00006 0.00131 0.00137 1.21354 D52 -2.94828 -0.00001 0.00006 0.00428 0.00434 -2.94394 D53 1.09546 0.00000 0.00007 -0.23066 -0.23059 0.86487 D54 -2.05460 -0.00001 0.00008 -0.24789 -0.24780 -2.30240 D55 -3.09929 -0.00001 0.00007 -0.22975 -0.22969 2.95420 D56 0.03384 -0.00001 0.00008 -0.24698 -0.24690 -0.21306 D57 -1.02843 0.00000 0.00007 -0.23087 -0.23080 -1.25923 D58 2.10470 -0.00001 0.00008 -0.24810 -0.24801 1.85669 D59 3.13431 0.00000 0.00001 -0.02028 -0.02027 3.11404 D60 -0.00592 -0.00001 0.00001 -0.02565 -0.02564 -0.03156 D61 0.00077 0.00000 0.00000 -0.00390 -0.00390 -0.00313 D62 -3.13947 0.00000 0.00000 -0.00928 -0.00927 3.13445 D63 -3.13224 0.00000 -0.00001 0.02013 0.02012 -3.11211 D64 0.00791 0.00000 -0.00002 0.02155 0.02154 0.02945 D65 0.00114 0.00000 0.00000 0.00342 0.00342 0.00456 D66 3.14129 0.00000 0.00000 0.00484 0.00483 -3.13706 D67 -0.00189 0.00000 0.00000 0.00123 0.00123 -0.00066 D68 3.14099 0.00000 0.00000 -0.00081 -0.00082 3.14017 D69 3.13837 0.00000 0.00000 0.00654 0.00654 -3.13828 D70 -0.00195 0.00000 0.00000 0.00449 0.00449 0.00254 D71 0.00108 0.00000 0.00000 0.00206 0.00206 0.00315 D72 -3.14045 0.00000 0.00000 -0.00123 -0.00123 3.14151 D73 3.14140 0.00000 0.00000 0.00411 0.00411 -3.13768 D74 -0.00014 0.00000 0.00000 0.00082 0.00082 0.00068 D75 0.00079 0.00000 0.00000 -0.00253 -0.00253 -0.00175 D76 -3.14130 0.00000 0.00000 -0.00426 -0.00426 3.13762 D77 -3.14086 0.00000 0.00000 0.00076 0.00075 -3.14011 D78 0.00023 0.00000 0.00000 -0.00098 -0.00097 -0.00074 D79 -0.00194 0.00000 0.00000 -0.00027 -0.00027 -0.00220 D80 3.14109 0.00000 0.00000 -0.00167 -0.00167 3.13942 D81 3.14015 0.00000 0.00000 0.00146 0.00146 -3.14157 D82 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.815061 0.001800 NO RMS Displacement 0.152625 0.001200 NO Predicted change in Energy=-2.425096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308386 0.764118 0.281261 2 6 0 0.465734 -0.123703 0.917043 3 6 0 1.544130 0.128360 1.956984 4 1 0 2.432478 0.528323 1.439360 5 6 0 1.984141 -1.216567 2.585432 6 1 0 2.303040 -1.923215 1.807927 7 1 0 2.819345 -1.087734 3.280417 8 1 0 1.161266 -1.690323 3.134544 9 14 0 1.103290 1.384410 3.346158 10 6 0 -0.388484 0.764482 4.331441 11 1 0 -0.692089 1.486313 5.098911 12 1 0 -1.242903 0.616432 3.661308 13 1 0 -0.188892 -0.190304 4.830889 14 6 0 0.734967 3.128161 2.690212 15 1 0 0.721441 3.837227 3.526721 16 1 0 1.501123 3.470942 1.984679 17 1 0 -0.237599 3.190205 2.190053 18 6 0 2.624069 1.524663 4.473485 19 6 0 3.901370 1.748061 3.922646 20 6 0 5.030835 1.887523 4.729562 21 6 0 4.909535 1.807107 6.118821 22 6 0 3.656628 1.583527 6.689990 23 6 0 2.531198 1.443384 5.874136 24 1 0 1.565073 1.267671 6.341154 25 1 0 3.554937 1.516033 7.770449 26 1 0 5.787376 1.915206 6.750848 27 1 0 6.004733 2.057957 4.277086 28 1 0 4.021636 1.811440 2.841753 29 6 0 -1.339361 0.406353 -0.753099 30 1 0 -2.335939 0.773031 -0.470624 31 1 0 -1.105222 0.859673 -1.726420 32 1 0 -1.406313 -0.678025 -0.894256 33 1 0 -0.186967 1.828457 0.478180 34 1 0 0.307683 -1.178562 0.674361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338546 0.000000 3 C 2.577606 1.519195 0.000000 4 H 2.984816 2.136828 1.103208 0.000000 5 C 3.806310 2.506679 1.548348 2.135212 0.000000 6 H 4.046234 2.721693 2.192515 2.482466 1.097982 7 H 4.712430 3.471942 2.203754 2.480080 1.094152 8 H 4.040467 2.802744 2.200190 3.067901 1.096855 9 Si 3.430916 2.929417 1.924008 2.476995 2.849505 10 C 4.050971 3.629969 3.126930 4.046940 3.549993 11 H 4.886568 4.628253 4.088571 4.906421 4.559094 12 H 3.509964 3.316358 3.303103 4.295723 3.864092 13 H 4.650196 3.968774 3.371090 4.346318 3.288977 14 C 3.532751 3.713655 3.192362 3.347436 4.521954 15 H 4.586672 4.750240 4.110547 4.270079 5.293512 16 H 3.674623 3.890161 3.342974 3.134294 4.750468 17 H 3.087782 3.619008 3.550180 3.844277 4.950969 18 C 5.172278 4.474796 3.073875 3.199267 3.389482 19 C 5.652422 4.933634 3.470424 3.132430 3.775305 20 C 7.039652 6.278573 4.789463 4.407302 4.849228 21 C 7.898837 7.108719 5.609369 5.446876 5.494121 22 C 7.580539 6.813469 5.383447 5.493734 5.242626 23 C 6.309111 5.594165 4.248255 4.529273 4.264995 24 H 6.362839 5.706615 4.529836 5.032555 4.522444 25 H 8.460412 7.694224 6.305977 6.505242 6.067857 26 H 8.963195 8.155385 6.646735 6.433560 6.451611 27 H 7.582618 6.835937 5.385461 4.811805 5.454297 28 H 5.138297 4.482603 3.123077 2.477603 3.658676 29 C 1.503597 2.515690 3.966907 4.364461 4.982502 30 H 2.162495 3.252556 4.622101 5.142540 5.653413 31 H 2.162143 3.228440 4.595797 4.758915 5.696227 32 H 2.160338 2.663200 4.181500 4.651597 4.888092 33 H 1.089191 2.104648 2.841459 3.078263 4.292597 34 H 2.075590 1.093894 2.209518 2.830801 2.542470 6 7 8 9 10 6 H 0.000000 7 H 1.769980 0.000000 8 H 1.765729 1.770203 0.000000 9 Si 3.840044 3.010093 3.082551 0.000000 10 C 4.564662 3.850392 3.140120 1.892215 0.000000 11 H 5.605912 4.718347 4.169493 2.511157 1.096461 12 H 4.739044 4.421665 3.373222 2.488720 1.095914 13 H 4.283808 3.501262 2.636394 2.520691 1.095857 14 C 5.362246 4.739909 4.857669 1.899104 3.089134 15 H 6.215980 5.358835 5.558872 2.488921 3.364709 16 H 5.456303 4.919163 5.298711 2.522997 4.050040 17 H 5.722581 5.369783 5.164149 2.528925 3.239203 18 C 4.369911 2.878569 3.777392 1.898237 3.110229 19 C 4.528241 3.102413 4.466739 2.879902 4.420112 20 C 5.522549 3.980309 5.506235 4.194346 5.548760 21 C 6.268407 4.561308 5.931900 4.727984 5.687776 22 C 6.161492 4.411560 5.439312 4.211935 4.753579 23 C 5.283948 3.635514 4.382031 2.903975 3.371255 24 H 5.592540 4.060695 4.381226 3.032635 2.847548 25 H 6.996238 5.242240 6.123887 5.059866 5.286036 26 H 7.162859 5.465413 6.890456 5.815009 6.731935 27 H 5.970679 4.586438 6.230102 5.034326 6.522978 28 H 4.239106 3.169091 4.530980 2.992244 4.771210 29 C 5.025218 5.983008 5.075721 4.871041 5.185071 30 H 5.829379 6.641514 5.594264 5.173964 5.181938 31 H 5.643786 6.653047 5.938721 5.557330 6.100856 32 H 4.755165 5.954154 4.883487 5.341616 5.515860 33 H 4.695040 5.039307 4.610402 3.176041 4.002533 34 H 2.412660 3.620529 2.653866 3.786861 4.199322 11 12 13 14 15 11 H 0.000000 12 H 1.768273 0.000000 13 H 1.770900 1.769091 0.000000 14 C 3.245610 3.341223 4.055641 0.000000 15 H 3.161747 3.774954 4.330193 1.096679 0.000000 16 H 4.295040 4.299882 4.935766 1.096481 1.766342 17 H 3.401656 3.130420 4.290015 1.095397 1.767789 18 C 3.374838 4.054378 3.313850 3.052863 3.140750 19 C 4.748892 5.273749 4.616537 3.667380 3.825353 20 C 5.748847 6.489732 5.619002 4.914531 4.880477 21 C 5.702746 6.731238 5.625156 5.561255 5.327336 22 C 4.631665 5.840684 4.625014 5.188470 4.868342 23 C 3.315478 4.452448 3.340089 4.025206 3.809995 24 H 2.585682 3.935786 2.735505 4.180894 3.903251 25 H 5.017492 6.380720 5.056565 6.029925 5.605878 26 H 6.700471 7.788254 6.620816 6.594457 6.304987 27 H 6.771233 7.415214 6.612289 5.606597 5.625124 28 H 5.236379 5.460319 5.068747 3.543856 3.932466 29 C 5.985924 4.420455 5.732408 4.854633 5.859578 30 H 5.850704 4.276928 5.800334 4.996798 5.891998 31 H 6.866476 5.394973 6.703761 5.295184 6.308567 32 H 6.411905 4.738722 5.873438 5.649827 6.667824 33 H 4.660833 3.565993 4.798070 2.726221 3.762176 34 H 5.260965 3.814207 4.301160 4.774316 5.784920 16 17 18 19 20 16 H 0.000000 17 H 1.773175 0.000000 18 C 3.353082 4.022093 0.000000 19 C 3.533443 4.713038 1.408839 0.000000 20 C 4.743465 5.991868 2.447400 1.395082 0.000000 21 C 5.610414 6.621267 2.830241 2.417244 1.396861 22 C 5.508946 6.164078 2.445923 2.783013 2.413325 23 C 4.505543 4.928498 1.406078 2.403853 2.784868 24 H 4.882352 4.917052 2.162338 3.396799 3.872073 25 H 6.443209 6.951762 3.425867 3.870328 3.400481 26 H 6.596108 7.663342 3.917323 3.403481 2.158406 27 H 5.247299 6.678653 3.428099 2.155411 1.087318 28 H 3.137118 4.524024 2.167483 1.089408 2.141984 29 C 4.995546 4.198315 6.654064 7.150387 8.534215 30 H 5.294364 4.162327 7.043496 7.691263 9.085889 31 H 5.232974 4.639279 7.265579 7.600470 8.965901 32 H 5.827125 5.083508 7.064592 7.567030 8.924474 33 H 2.795880 2.188020 4.894555 5.346523 6.730765 34 H 4.975854 4.656263 5.206382 5.659600 6.939287 21 22 23 24 25 21 C 0.000000 22 C 1.394990 0.000000 23 C 2.418398 1.397086 0.000000 24 H 3.394974 2.143841 1.087373 0.000000 25 H 2.155814 1.087331 2.156229 2.462545 0.000000 26 H 1.087083 2.157268 3.404987 4.291270 2.486506 27 H 2.157400 3.400116 3.872171 4.959386 4.301019 28 H 3.395226 3.872222 3.398855 4.310011 4.959548 29 C 9.393300 9.041306 7.744475 7.714015 9.891228 30 H 9.848197 9.372415 8.024611 7.865296 10.157251 31 H 9.930898 9.697171 8.445870 8.507801 10.598981 32 H 9.759563 9.395146 8.112675 8.060151 10.222769 33 H 7.602080 7.308884 6.054175 6.144802 8.202233 34 H 7.728739 7.418380 6.233481 6.299019 8.255905 26 27 28 29 30 26 H 0.000000 27 H 2.487393 0.000000 28 H 4.290644 2.460411 0.000000 29 C 10.458309 9.053522 6.605870 0.000000 30 H 10.928974 9.682902 7.243542 1.098824 0.000000 31 H 10.976617 9.382399 6.932441 1.098942 1.760452 32 H 10.813031 9.442032 7.043993 1.095574 1.774607 33 H 8.662948 7.267840 4.826915 2.206000 2.575313 34 H 8.747693 7.477370 5.237475 2.694875 3.479719 31 32 33 34 31 H 0.000000 32 H 1.774166 0.000000 33 H 2.577207 3.106901 0.000000 34 H 3.451731 2.376737 3.053740 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2616059 0.3064843 0.2954691 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.4429432419 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002352 -0.002949 0.003788 Rot= 0.999999 0.000596 0.000342 0.000882 Ang= 0.13 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937518413 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001712865 -0.000176064 -0.001476974 2 6 -0.002836238 0.000482004 0.002432572 3 6 0.001715219 -0.002345032 -0.001142217 4 1 -0.000841635 0.001710623 0.000149055 5 6 -0.000087414 0.000030890 -0.000312563 6 1 0.000041626 -0.000006229 0.000010589 7 1 -0.000025038 0.000028504 0.000056179 8 1 -0.000023725 0.000020519 0.000040684 9 14 0.000147235 0.000134839 -0.000116896 10 6 -0.000065899 -0.000025191 0.000103151 11 1 0.000050788 -0.000020372 0.000000548 12 1 -0.000149401 -0.000038891 -0.000027134 13 1 0.000114661 0.000063127 -0.000000627 14 6 -0.000169104 -0.000102139 -0.000038574 15 1 0.000036205 0.000011160 0.000084536 16 1 -0.000024317 -0.000029123 0.000010192 17 1 0.000095252 -0.000034118 -0.000005965 18 6 0.000140553 0.000091101 -0.000646879 19 6 -0.000052665 0.000087587 0.000150343 20 6 0.000072473 0.000090658 0.000334132 21 6 0.000195920 -0.000156784 -0.000164306 22 6 -0.000141089 0.000022049 -0.000052890 23 6 0.000200144 0.000102187 -0.000165918 24 1 -0.000231535 -0.000139190 0.000235851 25 1 -0.000027749 0.000018193 0.000012950 26 1 -0.000001882 0.000009166 0.000004944 27 1 -0.000006840 0.000025014 -0.000031788 28 1 0.000119094 0.000194489 0.000454332 29 6 0.000037434 0.000040645 0.000087104 30 1 0.000046136 -0.000025100 0.000013752 31 1 -0.000004529 0.000002787 -0.000009498 32 1 0.000003122 -0.000024036 -0.000012177 33 1 -0.000020828 -0.000023751 0.000022394 34 1 -0.000018837 -0.000019524 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836238 RMS 0.000579348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001577227 RMS 0.000272480 Search for a local minimum. Step number 12 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 12 11 ITU= 0 0 0 0 1 1 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88375. Iteration 1 RMS(Cart)= 0.12610501 RMS(Int)= 0.00620964 Iteration 2 RMS(Cart)= 0.01353349 RMS(Int)= 0.00005122 Iteration 3 RMS(Cart)= 0.00012693 RMS(Int)= 0.00000062 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52948 -0.00049 -0.00091 0.00000 -0.00091 2.52858 R2 2.84139 -0.00011 -0.00034 0.00000 -0.00034 2.84104 R3 2.05827 -0.00002 0.00019 0.00000 0.00019 2.05846 R4 2.87086 0.00000 -0.00001 0.00000 -0.00001 2.87086 R5 2.06716 0.00002 0.00011 0.00000 0.00011 2.06727 R6 2.08476 -0.00013 -0.00025 0.00000 -0.00025 2.08451 R7 2.92595 -0.00017 -0.00070 0.00000 -0.00070 2.92525 R8 3.63585 0.00020 0.00185 0.00000 0.00185 3.63770 R9 2.07488 0.00001 -0.00007 0.00000 -0.00007 2.07481 R10 2.06765 0.00002 0.00021 0.00000 0.00021 2.06786 R11 2.07276 0.00003 0.00045 0.00000 0.00045 2.07321 R12 3.57577 0.00008 0.00035 0.00000 0.00035 3.57612 R13 3.58879 -0.00014 -0.00104 0.00000 -0.00104 3.58775 R14 3.58715 0.00032 0.00017 0.00000 0.00017 3.58732 R15 2.07201 -0.00002 -0.00009 0.00000 -0.00009 2.07192 R16 2.07098 0.00014 0.00009 0.00000 0.00009 2.07107 R17 2.07087 -0.00004 0.00029 0.00000 0.00029 2.07116 R18 2.07242 0.00007 0.00006 0.00000 0.00006 2.07249 R19 2.07205 -0.00003 0.00004 0.00000 0.00004 2.07209 R20 2.07000 -0.00009 -0.00038 0.00000 -0.00038 2.06962 R21 2.66232 0.00007 -0.00020 0.00000 -0.00021 2.66212 R22 2.65710 0.00015 0.00051 0.00000 0.00051 2.65761 R23 2.63632 0.00021 0.00022 0.00000 0.00022 2.63654 R24 2.05868 -0.00043 -0.00072 0.00000 -0.00072 2.05796 R25 2.63968 -0.00027 -0.00044 0.00000 -0.00044 2.63925 R26 2.05473 0.00001 0.00004 0.00000 0.00004 2.05477 R27 2.63615 -0.00002 0.00017 0.00000 0.00017 2.63632 R28 2.05429 0.00000 0.00001 0.00000 0.00001 2.05430 R29 2.64011 -0.00007 -0.00018 0.00000 -0.00018 2.63993 R30 2.05476 0.00001 0.00004 0.00000 0.00004 2.05480 R31 2.05484 0.00033 0.00026 0.00000 0.00026 2.05510 R32 2.07648 -0.00004 -0.00011 0.00000 -0.00011 2.07637 R33 2.07670 0.00001 0.00004 0.00000 0.00004 2.07674 R34 2.07034 0.00002 0.00006 0.00000 0.00006 2.07039 A1 2.17181 0.00000 0.00027 0.00000 0.00027 2.17207 A2 2.09185 -0.00001 -0.00024 0.00000 -0.00024 2.09162 A3 2.01897 0.00000 0.00001 0.00000 0.00001 2.01898 A4 2.24672 0.00003 -0.00021 0.00000 -0.00021 2.24651 A5 2.03831 -0.00002 -0.00017 0.00000 -0.00017 2.03815 A6 1.99811 -0.00001 0.00037 0.00000 0.00037 1.99847 A7 1.88659 0.00003 0.00272 0.00000 0.00272 1.88930 A8 1.91288 0.00014 -0.00071 0.00000 -0.00071 1.91216 A9 2.02631 -0.00034 -0.00104 0.00000 -0.00104 2.02527 A10 1.85097 0.00051 -0.00088 0.00000 -0.00088 1.85009 A11 1.86146 -0.00035 -0.00042 0.00000 -0.00042 1.86104 A12 1.91678 0.00008 0.00039 0.00000 0.00039 1.91717 A13 1.93281 0.00006 0.00033 0.00000 0.00033 1.93314 A14 1.95245 -0.00003 -0.00039 0.00000 -0.00039 1.95206 A15 1.94462 -0.00004 0.00015 0.00000 0.00015 1.94477 A16 1.87954 0.00000 0.00012 0.00000 0.00012 1.87966 A17 1.86964 0.00002 0.00011 0.00000 0.00011 1.86975 A18 1.88130 0.00000 -0.00032 0.00000 -0.00032 1.88098 A19 1.92060 -0.00031 -0.00153 0.00000 -0.00153 1.91907 A20 1.97630 -0.00002 -0.00173 0.00000 -0.00173 1.97456 A21 1.86864 0.00054 0.00406 0.00000 0.00406 1.87271 A22 1.90474 0.00020 0.00227 0.00000 0.00227 1.90701 A23 1.92472 -0.00033 -0.00246 0.00000 -0.00246 1.92226 A24 1.86781 -0.00010 -0.00067 0.00000 -0.00067 1.86714 A25 1.94667 -0.00005 -0.00224 0.00000 -0.00224 1.94443 A26 1.91825 0.00016 0.00169 0.00000 0.00169 1.91994 A27 1.95970 -0.00017 0.00101 0.00000 0.00101 1.96071 A28 1.87661 -0.00002 0.00249 0.00000 0.00249 1.87910 A29 1.88074 0.00005 -0.00054 0.00000 -0.00054 1.88020 A30 1.87862 0.00003 -0.00239 0.00000 -0.00239 1.87623 A31 1.90986 -0.00006 0.00072 0.00000 0.00072 1.91058 A32 1.95387 -0.00002 0.00214 0.00000 0.00214 1.95601 A33 1.96266 0.00000 -0.00124 0.00000 -0.00124 1.96142 A34 1.87265 0.00003 0.00062 0.00000 0.00062 1.87327 A35 1.87623 0.00006 0.00027 0.00000 0.00027 1.87650 A36 1.88481 0.00000 -0.00252 0.00000 -0.00252 1.88229 A37 2.10119 0.00146 0.00089 0.00000 0.00089 2.10208 A38 2.13460 -0.00106 0.00047 0.00000 0.00048 2.13507 A39 2.04713 -0.00041 -0.00114 0.00000 -0.00114 2.04599 A40 2.12201 0.00015 0.00062 0.00000 0.00062 2.12263 A41 2.09122 0.00013 0.00059 0.00000 0.00059 2.09181 A42 2.06995 -0.00028 -0.00121 0.00000 -0.00120 2.06875 A43 2.09346 0.00009 0.00027 0.00000 0.00027 2.09374 A44 2.09454 -0.00008 -0.00054 0.00000 -0.00054 2.09400 A45 2.09518 -0.00002 0.00027 0.00000 0.00027 2.09545 A46 2.08798 -0.00014 -0.00053 0.00000 -0.00053 2.08745 A47 2.09715 0.00007 0.00031 0.00000 0.00031 2.09746 A48 2.09805 0.00007 0.00022 0.00000 0.00022 2.09827 A49 2.09495 0.00006 0.00011 0.00000 0.00011 2.09506 A50 2.09532 -0.00001 0.00023 0.00000 0.00023 2.09555 A51 2.09291 -0.00006 -0.00033 0.00000 -0.00033 2.09258 A52 2.12082 0.00024 0.00067 0.00000 0.00067 2.12149 A53 2.08962 -0.00001 0.00013 0.00000 0.00013 2.08975 A54 2.07274 -0.00023 -0.00081 0.00000 -0.00080 2.07194 A55 1.94510 -0.00004 -0.00012 0.00000 -0.00012 1.94498 A56 1.94448 0.00001 0.00022 0.00000 0.00022 1.94470 A57 1.94555 0.00001 -0.00003 0.00000 -0.00003 1.94552 A58 1.85799 0.00001 0.00004 0.00000 0.00004 1.85803 A59 1.88387 0.00001 -0.00005 0.00000 -0.00005 1.88382 A60 1.88304 -0.00001 -0.00007 0.00000 -0.00007 1.88297 D1 3.12516 -0.00042 0.00093 0.00000 0.00093 3.12609 D2 -0.02774 0.00043 0.00028 0.00000 0.00028 -0.02746 D3 0.02116 -0.00045 -0.00050 0.00000 -0.00050 0.02066 D4 -3.13175 0.00040 -0.00115 0.00000 -0.00115 -3.13290 D5 2.14504 -0.00002 -0.00315 0.00000 -0.00315 2.14189 D6 -2.06564 -0.00002 -0.00302 0.00000 -0.00302 -2.06866 D7 0.03896 -0.00001 -0.00298 0.00000 -0.00298 0.03598 D8 -1.03272 0.00000 -0.00178 0.00000 -0.00178 -1.03450 D9 1.03978 0.00000 -0.00165 0.00000 -0.00165 1.03813 D10 -3.13881 0.00001 -0.00160 0.00000 -0.00160 -3.14041 D11 -1.30900 0.00158 0.00000 0.00000 0.00000 -1.30900 D12 2.96428 0.00089 -0.00007 0.00000 -0.00007 2.96421 D13 0.78054 0.00092 0.00081 0.00000 0.00081 0.78135 D14 1.84369 0.00074 0.00064 0.00000 0.00064 1.84433 D15 -0.16622 0.00005 0.00058 0.00000 0.00058 -0.16564 D16 -2.34996 0.00009 0.00146 0.00000 0.00146 -2.34850 D17 0.96155 0.00023 0.00494 0.00000 0.00494 0.96649 D18 3.05837 0.00026 0.00505 0.00000 0.00505 3.06342 D19 -1.11758 0.00020 0.00448 0.00000 0.00448 -1.11310 D20 -1.07098 -0.00015 0.00258 0.00000 0.00258 -1.06840 D21 1.02584 -0.00012 0.00269 0.00000 0.00269 1.02854 D22 3.13307 -0.00018 0.00212 0.00000 0.00212 3.13520 D23 -3.07602 -0.00004 0.00335 0.00000 0.00335 -3.07267 D24 -0.97920 -0.00001 0.00346 0.00000 0.00346 -0.97574 D25 1.12803 -0.00007 0.00290 0.00000 0.00290 1.13092 D26 1.06560 0.00022 -0.01704 0.00000 -0.01704 1.04856 D27 -1.07124 0.00020 -0.01763 0.00000 -0.01763 -1.08888 D28 -3.12561 -0.00002 -0.01844 0.00000 -0.01844 3.13913 D29 -3.11450 -0.00022 -0.01453 0.00000 -0.01453 -3.12903 D30 1.03185 -0.00024 -0.01512 0.00000 -0.01512 1.01672 D31 -1.02252 -0.00047 -0.01593 0.00000 -0.01593 -1.03845 D32 -1.11615 0.00022 -0.01559 0.00000 -0.01559 -1.13174 D33 3.03019 0.00020 -0.01618 0.00000 -0.01618 3.01401 D34 0.97582 -0.00002 -0.01699 0.00000 -0.01699 0.95883 D35 -3.09234 0.00008 -0.03060 0.00000 -0.03060 -3.12293 D36 -1.01272 0.00013 -0.02780 0.00000 -0.02780 -1.04052 D37 1.07781 0.00017 -0.02902 0.00000 -0.02902 1.04879 D38 -0.91378 -0.00001 -0.03226 0.00000 -0.03226 -0.94605 D39 1.16583 0.00004 -0.02947 0.00000 -0.02947 1.13636 D40 -3.02683 0.00008 -0.03068 0.00000 -0.03068 -3.05751 D41 1.13324 -0.00020 -0.03316 0.00000 -0.03316 1.10008 D42 -3.07033 -0.00015 -0.03036 0.00000 -0.03036 -3.10069 D43 -0.97980 -0.00011 -0.03158 0.00000 -0.03158 -1.01138 D44 -2.91505 -0.00027 -0.00737 0.00000 -0.00737 -2.92242 D45 -0.84131 -0.00028 -0.00478 0.00000 -0.00478 -0.84609 D46 1.28439 -0.00030 -0.00740 0.00000 -0.00740 1.27698 D47 1.22250 -0.00001 -0.00587 0.00000 -0.00587 1.21663 D48 -2.98696 -0.00003 -0.00328 0.00000 -0.00328 -2.99024 D49 -0.86126 -0.00005 -0.00590 0.00000 -0.00590 -0.86716 D50 -0.86019 0.00033 -0.00380 0.00000 -0.00380 -0.86399 D51 1.21354 0.00031 -0.00121 0.00000 -0.00121 1.21233 D52 -2.94394 0.00029 -0.00383 0.00000 -0.00383 -2.94778 D53 0.86487 0.00039 0.20379 0.00000 0.20379 1.06866 D54 -2.30240 0.00036 0.21899 0.00000 0.21899 -2.08341 D55 2.95420 0.00016 0.20299 0.00000 0.20299 -3.12599 D56 -0.21306 0.00012 0.21820 0.00000 0.21819 0.00513 D57 -1.25923 0.00017 0.20397 0.00000 0.20397 -1.05526 D58 1.85669 0.00013 0.21918 0.00000 0.21918 2.07587 D59 3.11404 0.00002 0.01791 0.00000 0.01791 3.13196 D60 -0.03156 0.00009 0.02266 0.00000 0.02266 -0.00890 D61 -0.00313 0.00007 0.00345 0.00000 0.00345 0.00031 D62 3.13445 0.00013 0.00819 0.00000 0.00819 -3.14055 D63 -3.11211 -0.00008 -0.01779 0.00000 -0.01779 -3.12990 D64 0.02945 0.00002 -0.01904 0.00000 -0.01904 0.01041 D65 0.00456 -0.00009 -0.00302 0.00000 -0.00302 0.00154 D66 -3.13706 0.00001 -0.00427 0.00000 -0.00427 -3.14133 D67 -0.00066 0.00001 -0.00109 0.00000 -0.00109 -0.00174 D68 3.14017 0.00000 0.00072 0.00000 0.00072 3.14089 D69 -3.13828 -0.00005 -0.00578 0.00000 -0.00578 3.13913 D70 0.00254 -0.00006 -0.00397 0.00000 -0.00397 -0.00142 D71 0.00315 -0.00008 -0.00182 0.00000 -0.00182 0.00132 D72 3.14151 -0.00002 0.00108 0.00000 0.00108 -3.14059 D73 -3.13768 -0.00007 -0.00363 0.00000 -0.00363 -3.14131 D74 0.00068 -0.00001 -0.00073 0.00000 -0.00073 -0.00004 D75 -0.00175 0.00007 0.00224 0.00000 0.00224 0.00049 D76 3.13762 0.00005 0.00377 0.00000 0.00377 3.14139 D77 -3.14011 0.00000 -0.00067 0.00000 -0.00067 -3.14078 D78 -0.00074 -0.00002 0.00086 0.00000 0.00086 0.00012 D79 -0.00220 0.00002 0.00024 0.00000 0.00024 -0.00197 D80 3.13942 -0.00008 0.00147 0.00000 0.00147 3.14090 D81 -3.14157 0.00004 -0.00129 0.00000 -0.00129 3.14032 D82 0.00005 -0.00005 -0.00005 0.00000 -0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.722252 0.001800 NO RMS Displacement 0.134939 0.001200 NO Predicted change in Energy=-5.789587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315554 0.724591 0.284205 2 6 0 0.443969 -0.157291 0.944374 3 6 0 1.532154 0.106774 1.971051 4 1 0 2.426865 0.472793 1.439733 5 6 0 1.948253 -1.225932 2.639622 6 1 0 2.254100 -1.961520 1.884076 7 1 0 2.786016 -1.090725 3.330482 8 1 0 1.117373 -1.668096 3.203308 9 14 0 1.120018 1.414821 3.321877 10 6 0 -0.397096 0.865871 4.310920 11 1 0 -0.664643 1.604201 5.076040 12 1 0 -1.258692 0.751678 3.643278 13 1 0 -0.240775 -0.094945 4.814538 14 6 0 0.811247 3.148376 2.611978 15 1 0 0.805717 3.881654 3.427485 16 1 0 1.594564 3.450268 1.906577 17 1 0 -0.151868 3.222168 2.095822 18 6 0 2.632008 1.544066 4.462413 19 6 0 3.878513 1.955676 3.951215 20 6 0 5.002863 2.070119 4.769336 21 6 0 4.907507 1.775284 6.131157 22 6 0 3.684788 1.365812 6.663643 23 6 0 2.564803 1.251954 5.836444 24 1 0 1.622607 0.930309 6.274045 25 1 0 3.602065 1.134176 7.722811 26 1 0 5.781129 1.864172 6.771971 27 1 0 5.952246 2.389664 4.346415 28 1 0 3.978668 2.193639 2.893236 29 6 0 -1.359166 0.354829 -0.732855 30 1 0 -2.347091 0.747872 -0.455705 31 1 0 -1.123188 0.774264 -1.720836 32 1 0 -1.446590 -0.731934 -0.840813 33 1 0 -0.172550 1.792096 0.447101 34 1 0 0.263612 -1.216055 0.736468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338064 0.000000 3 C 2.577048 1.519191 0.000000 4 H 2.986556 2.138753 1.103077 0.000000 5 C 3.804913 2.505740 1.547977 2.134121 0.000000 6 H 4.046962 2.723023 2.192399 2.480558 1.097945 7 H 4.711149 3.471310 2.203232 2.479619 1.094264 8 H 4.037251 2.799783 2.200151 3.067307 1.097093 9 Si 3.429977 2.929351 1.924986 2.477445 2.850443 10 C 4.030018 3.617718 3.126215 4.046355 3.559431 11 H 4.884389 4.626287 4.087683 4.905123 4.557742 12 H 3.489071 3.318035 3.316784 4.303105 3.899072 13 H 4.604470 3.930766 3.356990 4.339117 3.286523 14 C 3.544425 3.720649 3.190899 3.338132 4.519748 15 H 4.593964 4.754974 4.110794 4.266101 5.292783 16 H 3.702696 3.906941 3.344697 3.126664 4.746504 17 H 3.089764 3.619613 3.543610 3.826145 4.948922 18 C 5.178522 4.478697 3.079346 3.213457 3.385702 19 C 5.705501 5.030091 3.583977 3.257878 3.945733 20 C 7.086072 6.354148 4.871442 4.502607 4.972954 21 C 7.910194 7.110606 5.611008 5.464386 5.473143 22 C 7.557191 6.747798 5.314078 5.446933 5.091702 23 C 6.277096 5.515093 4.161618 4.467347 4.091421 24 H 6.298967 5.565739 4.382025 4.922065 4.238449 25 H 8.417147 7.588719 6.198615 6.426164 5.843288 26 H 8.975484 8.156744 6.647637 6.451340 6.427752 27 H 7.652408 6.957153 5.512817 4.954947 5.658413 28 H 5.235026 4.671085 3.345275 2.735338 3.985019 29 C 1.503416 2.515286 3.966406 4.366703 4.981108 30 H 2.162209 3.251086 4.620464 5.143833 5.650393 31 H 2.162158 3.229106 4.596348 4.762664 5.696327 32 H 2.160178 2.662954 4.181259 4.653591 4.886965 33 H 1.089291 2.104160 2.840555 3.079422 4.291090 34 H 2.075110 1.093954 2.209813 2.833100 2.541675 6 7 8 9 10 6 H 0.000000 7 H 1.770116 0.000000 8 H 1.765962 1.770283 0.000000 9 Si 3.840976 3.008885 3.085197 0.000000 10 C 4.573025 3.862866 3.153000 1.892403 0.000000 11 H 5.605539 4.713454 4.170208 2.509575 1.096412 12 H 4.774510 4.455553 3.419731 2.490244 1.095962 13 H 4.277396 3.515034 2.629721 2.521743 1.096009 14 C 5.359357 4.731379 4.862282 1.898555 3.091332 15 H 6.214709 5.353088 5.563013 2.489017 3.364843 16 H 5.451875 4.905882 5.301591 2.524146 4.052984 17 H 5.718753 5.362518 5.172251 2.527332 3.243290 18 C 4.368039 2.871778 3.767950 1.898326 3.107792 19 C 4.717648 3.295363 4.616815 2.880605 4.426952 20 C 5.668733 4.120151 5.614599 4.195359 5.551569 21 C 6.248357 4.534149 5.898668 4.729382 5.681470 22 C 5.996855 4.237018 5.269738 4.212819 4.737829 23 C 5.103348 3.437575 4.189887 2.904648 3.353973 24 H 5.294647 3.755351 4.054183 3.033586 2.817306 25 H 6.744714 4.990859 5.869611 5.060389 5.263675 26 H 7.139144 5.435620 6.852948 5.816444 6.724868 27 H 6.218697 4.813548 6.414679 5.034921 6.529729 28 H 4.610627 3.521456 4.816238 2.993689 4.787495 29 C 5.026878 5.981879 5.071376 4.869373 5.160079 30 H 5.829781 6.638105 5.588183 5.170666 5.151419 31 H 5.646768 6.654013 5.935691 5.556190 6.075993 32 H 4.757311 5.953435 4.879059 5.340788 5.494977 33 H 4.695015 5.037625 4.607983 3.174493 3.979624 34 H 2.415526 3.620379 2.649255 3.786724 4.188993 11 12 13 14 15 11 H 0.000000 12 H 1.769886 0.000000 13 H 1.770634 1.767703 0.000000 14 C 3.261032 3.330524 4.059206 0.000000 15 H 3.172772 3.755676 4.339632 1.096713 0.000000 16 H 4.307838 4.294134 4.938951 1.096500 1.766786 17 H 3.429643 3.118173 4.289820 1.095195 1.767828 18 C 3.353813 4.054183 3.326143 3.051736 3.141773 19 C 4.693510 5.285386 4.681763 3.553057 3.664118 20 C 5.694890 6.497181 5.673208 4.835957 4.764269 21 C 5.673746 6.727504 5.633476 5.572194 5.345214 22 C 4.636256 5.825612 4.578542 5.277382 5.009115 23 C 3.336408 4.436143 3.275622 4.131412 3.976530 24 H 2.668494 3.905730 2.579438 4.357622 4.180987 25 H 5.042928 6.357346 4.973551 6.161679 5.815327 26 H 6.670214 7.783665 6.628199 6.607152 6.325389 27 H 6.703173 7.427989 6.689240 5.478484 5.436656 28 H 5.164533 5.483772 5.170369 3.320118 3.633515 29 C 5.982186 4.395239 5.676853 4.868522 5.868019 30 H 5.845009 4.241024 5.737801 5.014798 5.902537 31 H 6.862695 5.365873 6.651713 5.305820 6.315200 32 H 6.409221 4.726889 5.817451 5.663603 6.676559 33 H 4.658812 3.532381 4.758159 2.737525 3.769077 34 H 5.258078 3.826085 4.259337 4.781810 5.789826 16 17 18 19 20 16 H 0.000000 17 H 1.771403 0.000000 18 C 3.352938 4.020789 0.000000 19 C 3.410392 4.614158 1.408731 0.000000 20 C 4.660118 5.919978 2.447833 1.395199 0.000000 21 C 5.623898 6.631340 2.831265 2.417336 1.396630 22 C 5.598541 6.247477 2.446535 2.782576 2.412833 23 C 4.606278 5.025365 1.406345 2.403154 2.784286 24 H 5.042395 5.085167 2.162775 3.396473 3.871620 25 H 6.574414 7.079175 3.426254 3.869912 3.400182 26 H 6.611738 7.675348 3.918353 3.403672 2.158393 27 H 5.105593 6.558844 3.428188 2.155202 1.087337 28 H 2.869941 4.330712 2.167430 1.089025 2.141024 29 C 5.027213 4.204833 6.658421 7.206699 8.584390 30 H 5.331038 4.177492 7.043666 7.722557 9.114341 31 H 5.263583 4.637087 7.275071 7.654079 9.018319 32 H 5.855560 5.092647 7.066777 7.651373 8.995594 33 H 2.828833 2.182616 4.904059 5.358795 6.748623 34 H 4.991509 4.660289 5.206749 5.784634 7.037291 21 22 23 24 25 21 C 0.000000 22 C 1.395080 0.000000 23 C 2.418468 1.396992 0.000000 24 H 3.394844 2.143371 1.087512 0.000000 25 H 2.156052 1.087353 2.155960 2.461450 0.000000 26 H 1.087088 2.157485 3.405110 4.291076 2.487029 27 H 2.157370 3.399880 3.871607 4.958956 4.301122 28 H 3.394391 3.871385 3.398273 4.310092 4.958738 29 C 9.402316 9.009536 7.704418 7.636675 9.834607 30 H 9.852487 9.351499 7.998246 7.815454 10.120761 31 H 9.951136 9.683287 8.422705 8.454695 10.565984 32 H 9.760586 9.329975 8.038212 7.924912 10.114689 33 H 7.623368 7.328449 6.068762 6.157803 8.222927 34 H 7.721175 7.314499 6.115252 6.092496 8.091838 26 27 28 29 30 26 H 0.000000 27 H 2.487719 0.000000 28 H 4.289755 2.458692 0.000000 29 C 10.468255 9.132157 6.709861 0.000000 30 H 10.934047 9.728043 7.302114 1.098768 0.000000 31 H 10.999331 9.459536 7.023762 1.098962 1.760452 32 H 10.813611 9.560046 7.206631 1.095606 1.774552 33 H 8.686511 7.285250 4.835021 2.205922 2.575673 34 H 8.738312 7.641563 5.484461 2.694438 3.477651 31 32 33 34 31 H 0.000000 32 H 1.774165 0.000000 33 H 2.576752 3.106868 0.000000 34 H 3.452959 2.376337 3.053350 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637726 0.3032772 0.2981247 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2635804859 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000245 -0.000311 0.000417 Rot= 1.000000 0.000081 0.000049 0.000129 Ang= 0.02 deg. B after Tr= 0.002136 0.002794 -0.003437 Rot= 1.000000 -0.000539 -0.000297 -0.000777 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937626699 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001447092 0.000108024 -0.001598055 2 6 -0.002429444 0.000310937 0.002513402 3 6 0.001699424 -0.002412584 -0.001137807 4 1 -0.000702296 0.001996045 0.000221032 5 6 -0.000012423 -0.000012297 -0.000021475 6 1 0.000007737 0.000008754 -0.000001012 7 1 0.000007343 0.000006931 -0.000003367 8 1 0.000018040 0.000009758 -0.000011576 9 14 0.000018683 0.000014496 0.000019941 10 6 -0.000008665 -0.000021892 -0.000005902 11 1 -0.000003049 -0.000005802 0.000003860 12 1 0.000003423 -0.000014685 0.000014392 13 1 0.000011514 0.000000742 -0.000017220 14 6 -0.000045492 0.000004822 0.000013650 15 1 -0.000001663 -0.000003623 0.000000827 16 1 -0.000004537 -0.000000248 -0.000000796 17 1 0.000010173 -0.000011475 0.000004856 18 6 0.000018973 -0.000018875 0.000008713 19 6 -0.000005721 -0.000001529 0.000048868 20 6 -0.000007716 0.000011783 -0.000002171 21 6 0.000005398 -0.000006625 0.000000438 22 6 0.000002935 0.000007258 0.000006050 23 6 -0.000023464 0.000018591 -0.000034845 24 1 0.000004697 -0.000009201 0.000007413 25 1 0.000001638 -0.000002092 -0.000005496 26 1 -0.000000819 0.000007382 -0.000000213 27 1 -0.000005746 0.000011553 -0.000001615 28 1 -0.000001636 0.000016856 -0.000023686 29 6 0.000003546 0.000014245 -0.000007474 30 1 -0.000007198 -0.000006525 0.000005246 31 1 -0.000005695 -0.000001347 0.000007572 32 1 0.000002313 -0.000007046 -0.000004439 33 1 -0.000005513 -0.000009764 0.000004475 34 1 0.000008149 -0.000002566 -0.000003586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513402 RMS 0.000555890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652785 RMS 0.000199347 Search for a local minimum. Step number 13 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00079 0.00113 0.00138 0.00180 0.00252 Eigenvalues --- 0.00312 0.00918 0.01252 0.01994 0.02031 Eigenvalues --- 0.02054 0.02141 0.02181 0.02417 0.02476 Eigenvalues --- 0.02518 0.02639 0.02729 0.02769 0.03060 Eigenvalues --- 0.03203 0.03550 0.03908 0.04040 0.04397 Eigenvalues --- 0.04850 0.05039 0.05189 0.05267 0.05425 Eigenvalues --- 0.06959 0.07100 0.08346 0.08786 0.11564 Eigenvalues --- 0.11694 0.11972 0.12118 0.12446 0.12946 Eigenvalues --- 0.13148 0.13287 0.13456 0.14079 0.14474 Eigenvalues --- 0.14771 0.14878 0.15214 0.15407 0.15891 Eigenvalues --- 0.15967 0.16080 0.16171 0.16326 0.16691 Eigenvalues --- 0.17107 0.18432 0.18802 0.19285 0.19755 Eigenvalues --- 0.19889 0.21534 0.21901 0.22310 0.25120 Eigenvalues --- 0.28536 0.31598 0.32366 0.32853 0.33540 Eigenvalues --- 0.33679 0.33793 0.33825 0.33959 0.33968 Eigenvalues --- 0.34033 0.34113 0.34179 0.34272 0.34363 Eigenvalues --- 0.34579 0.35066 0.35139 0.35145 0.35158 Eigenvalues --- 0.35366 0.35423 0.36681 0.37885 0.41569 Eigenvalues --- 0.41882 0.46278 0.47055 0.50847 0.70144 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.65044273D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99105 0.00895 Iteration 1 RMS(Cart)= 0.00346310 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52858 0.00004 0.00001 0.00002 0.00002 2.52860 R2 2.84104 0.00000 0.00000 -0.00002 -0.00001 2.84103 R3 2.05846 -0.00001 0.00000 -0.00004 -0.00004 2.05842 R4 2.87086 0.00002 0.00000 0.00012 0.00013 2.87098 R5 2.06727 0.00000 0.00000 0.00001 0.00001 2.06728 R6 2.08451 -0.00002 0.00000 -0.00007 -0.00007 2.08444 R7 2.92525 -0.00001 0.00001 -0.00003 -0.00003 2.92522 R8 3.63770 0.00001 -0.00002 0.00016 0.00014 3.63784 R9 2.07481 -0.00001 0.00000 -0.00002 -0.00002 2.07479 R10 2.06786 0.00000 0.00000 0.00001 0.00001 2.06787 R11 2.07321 -0.00002 0.00000 -0.00006 -0.00006 2.07314 R12 3.57612 0.00000 0.00000 0.00006 0.00006 3.57618 R13 3.58775 0.00000 0.00001 0.00001 0.00002 3.58776 R14 3.58732 0.00000 0.00000 0.00002 0.00002 3.58734 R15 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R16 2.07107 -0.00001 0.00000 -0.00004 -0.00004 2.07103 R17 2.07116 -0.00001 0.00000 -0.00003 -0.00004 2.07112 R18 2.07249 0.00000 0.00000 -0.00002 -0.00002 2.07247 R19 2.07209 0.00001 0.00000 0.00003 0.00003 2.07212 R20 2.06962 -0.00002 0.00000 -0.00006 -0.00005 2.06957 R21 2.66212 -0.00001 0.00000 -0.00004 -0.00004 2.66208 R22 2.65761 -0.00002 0.00000 -0.00002 -0.00003 2.65758 R23 2.63654 -0.00001 0.00000 0.00000 -0.00001 2.63654 R24 2.05796 0.00003 0.00001 0.00006 0.00006 2.05802 R25 2.63925 0.00000 0.00000 -0.00001 0.00000 2.63924 R26 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R27 2.63632 0.00000 0.00000 0.00000 0.00000 2.63631 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63993 0.00001 0.00000 0.00002 0.00002 2.63996 R30 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R31 2.05510 0.00000 0.00000 0.00001 0.00001 2.05511 R32 2.07637 0.00001 0.00000 0.00002 0.00002 2.07639 R33 2.07674 -0.00001 0.00000 -0.00003 -0.00003 2.07671 R34 2.07039 0.00001 0.00000 0.00002 0.00002 2.07042 A1 2.17207 0.00002 0.00000 0.00008 0.00008 2.17215 A2 2.09162 -0.00001 0.00000 -0.00005 -0.00005 2.09157 A3 2.01898 -0.00001 0.00000 -0.00002 -0.00003 2.01895 A4 2.24651 0.00000 0.00000 0.00005 0.00006 2.24657 A5 2.03815 0.00001 0.00000 0.00000 0.00000 2.03815 A6 1.99847 0.00000 0.00000 -0.00006 -0.00006 1.99842 A7 1.88930 0.00002 -0.00002 0.00000 -0.00003 1.88928 A8 1.91216 0.00020 0.00001 -0.00012 -0.00011 1.91205 A9 2.02527 -0.00021 0.00001 -0.00051 -0.00050 2.02477 A10 1.85009 0.00057 0.00001 0.00002 0.00003 1.85012 A11 1.86104 -0.00052 0.00000 0.00055 0.00055 1.86159 A12 1.91717 0.00000 0.00000 0.00012 0.00012 1.91728 A13 1.93314 0.00000 0.00000 0.00004 0.00003 1.93317 A14 1.95206 0.00000 0.00000 -0.00005 -0.00005 1.95201 A15 1.94477 -0.00001 0.00000 -0.00003 -0.00003 1.94474 A16 1.87966 0.00000 0.00000 0.00001 0.00001 1.87967 A17 1.86975 0.00000 0.00000 0.00006 0.00006 1.86981 A18 1.88098 0.00000 0.00000 -0.00002 -0.00002 1.88096 A19 1.91907 -0.00001 0.00001 -0.00043 -0.00042 1.91866 A20 1.97456 -0.00001 0.00002 -0.00022 -0.00021 1.97436 A21 1.87271 0.00003 -0.00004 0.00067 0.00064 1.87335 A22 1.90701 0.00001 -0.00002 0.00017 0.00015 1.90715 A23 1.92226 -0.00001 0.00002 -0.00034 -0.00032 1.92195 A24 1.86714 0.00000 0.00001 0.00016 0.00017 1.86730 A25 1.94443 0.00000 0.00002 0.00011 0.00013 1.94456 A26 1.91994 0.00002 -0.00002 0.00024 0.00022 1.92016 A27 1.96071 -0.00002 -0.00001 -0.00038 -0.00039 1.96032 A28 1.87910 -0.00001 -0.00002 0.00002 -0.00001 1.87909 A29 1.88020 0.00001 0.00000 0.00004 0.00005 1.88024 A30 1.87623 0.00000 0.00002 -0.00001 0.00001 1.87624 A31 1.91058 0.00001 -0.00001 0.00018 0.00018 1.91076 A32 1.95601 -0.00001 -0.00002 -0.00019 -0.00021 1.95581 A33 1.96142 -0.00001 0.00001 -0.00005 -0.00004 1.96138 A34 1.87327 0.00000 -0.00001 -0.00002 -0.00003 1.87325 A35 1.87650 0.00001 0.00000 0.00013 0.00013 1.87663 A36 1.88229 0.00000 0.00002 -0.00005 -0.00003 1.88227 A37 2.10208 0.00003 -0.00001 0.00044 0.00043 2.10250 A38 2.13507 -0.00003 0.00000 -0.00039 -0.00039 2.13468 A39 2.04599 0.00000 0.00001 -0.00005 -0.00004 2.04595 A40 2.12263 0.00001 -0.00001 0.00006 0.00005 2.12268 A41 2.09181 0.00000 -0.00001 -0.00002 -0.00003 2.09178 A42 2.06875 0.00000 0.00001 -0.00004 -0.00003 2.06872 A43 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A44 2.09400 0.00000 0.00000 -0.00004 -0.00004 2.09396 A45 2.09545 0.00000 0.00000 0.00004 0.00004 2.09548 A46 2.08745 -0.00001 0.00000 -0.00005 -0.00005 2.08741 A47 2.09746 0.00000 0.00000 0.00003 0.00002 2.09749 A48 2.09827 0.00000 0.00000 0.00003 0.00002 2.09829 A49 2.09506 0.00000 0.00000 0.00003 0.00003 2.09509 A50 2.09555 0.00000 0.00000 0.00001 0.00000 2.09555 A51 2.09258 0.00000 0.00000 -0.00004 -0.00004 2.09254 A52 2.12149 0.00000 -0.00001 0.00001 0.00000 2.12150 A53 2.08975 0.00001 0.00000 0.00015 0.00015 2.08990 A54 2.07194 -0.00001 0.00001 -0.00016 -0.00016 2.07178 A55 1.94498 0.00000 0.00000 -0.00003 -0.00003 1.94496 A56 1.94470 0.00000 0.00000 0.00002 0.00002 1.94472 A57 1.94552 0.00000 0.00000 0.00002 0.00002 1.94554 A58 1.85803 0.00000 0.00000 0.00002 0.00002 1.85805 A59 1.88382 0.00000 0.00000 -0.00004 -0.00004 1.88378 A60 1.88297 0.00000 0.00000 0.00000 0.00000 1.88298 D1 3.12609 -0.00042 -0.00001 0.00017 0.00017 3.12626 D2 -0.02746 0.00043 0.00000 0.00028 0.00027 -0.02719 D3 0.02066 -0.00043 0.00000 -0.00009 -0.00008 0.02057 D4 -3.13290 0.00042 0.00001 0.00001 0.00002 -3.13287 D5 2.14189 -0.00001 0.00003 -0.00103 -0.00100 2.14089 D6 -2.06866 0.00000 0.00003 -0.00101 -0.00098 -2.06965 D7 0.03598 0.00000 0.00003 -0.00098 -0.00095 0.03503 D8 -1.03450 0.00000 0.00002 -0.00078 -0.00076 -1.03526 D9 1.03813 0.00000 0.00001 -0.00076 -0.00074 1.03739 D10 -3.14041 0.00000 0.00001 -0.00073 -0.00072 -3.14113 D11 -1.30900 0.00165 0.00000 0.00000 0.00000 -1.30900 D12 2.96421 0.00086 0.00000 0.00004 0.00004 2.96425 D13 0.78135 0.00085 -0.00001 0.00037 0.00036 0.78172 D14 1.84433 0.00082 -0.00001 -0.00010 -0.00010 1.84423 D15 -0.16564 0.00003 -0.00001 -0.00006 -0.00006 -0.16571 D16 -2.34850 0.00002 -0.00001 0.00027 0.00026 -2.34824 D17 0.96649 0.00018 -0.00004 0.00023 0.00019 0.96668 D18 3.06342 0.00019 -0.00005 0.00023 0.00019 3.06361 D19 -1.11310 0.00018 -0.00004 0.00015 0.00011 -1.11299 D20 -1.06840 -0.00025 -0.00002 0.00028 0.00026 -1.06814 D21 1.02854 -0.00025 -0.00002 0.00028 0.00026 1.02880 D22 3.13520 -0.00025 -0.00002 0.00020 0.00018 3.13538 D23 -3.07267 0.00006 -0.00003 -0.00043 -0.00046 -3.07313 D24 -0.97574 0.00006 -0.00003 -0.00042 -0.00046 -0.97619 D25 1.13092 0.00006 -0.00003 -0.00051 -0.00053 1.13039 D26 1.04856 0.00021 0.00015 -0.00111 -0.00096 1.04760 D27 -1.08888 0.00021 0.00016 -0.00086 -0.00070 -1.08958 D28 3.13913 0.00020 0.00016 -0.00136 -0.00120 3.13794 D29 -3.12903 -0.00029 0.00013 -0.00103 -0.00090 -3.12993 D30 1.01672 -0.00029 0.00014 -0.00078 -0.00064 1.01608 D31 -1.03845 -0.00030 0.00014 -0.00128 -0.00114 -1.03959 D32 -1.13174 0.00009 0.00014 -0.00066 -0.00052 -1.13226 D33 3.01401 0.00010 0.00014 -0.00040 -0.00026 3.01375 D34 0.95883 0.00008 0.00015 -0.00091 -0.00076 0.95808 D35 -3.12293 0.00001 0.00027 0.00081 0.00108 -3.12185 D36 -1.04052 0.00001 0.00025 0.00106 0.00130 -1.03922 D37 1.04879 0.00001 0.00026 0.00095 0.00121 1.05000 D38 -0.94605 -0.00001 0.00029 0.00036 0.00064 -0.94540 D39 1.13636 0.00000 0.00026 0.00060 0.00086 1.13723 D40 -3.05751 -0.00001 0.00027 0.00049 0.00077 -3.05674 D41 1.10008 -0.00001 0.00030 0.00045 0.00075 1.10083 D42 -3.10069 0.00000 0.00027 0.00070 0.00097 -3.09973 D43 -1.01138 -0.00001 0.00028 0.00059 0.00087 -1.01051 D44 -2.92242 -0.00001 0.00007 0.00032 0.00039 -2.92203 D45 -0.84609 -0.00001 0.00004 0.00030 0.00034 -0.84575 D46 1.27698 -0.00002 0.00007 0.00006 0.00013 1.27711 D47 1.21663 0.00001 0.00005 0.00090 0.00096 1.21758 D48 -2.99024 0.00000 0.00003 0.00088 0.00091 -2.98932 D49 -0.86716 0.00000 0.00005 0.00064 0.00070 -0.86646 D50 -0.86399 0.00002 0.00003 0.00112 0.00116 -0.86283 D51 1.21233 0.00001 0.00001 0.00110 0.00111 1.21345 D52 -2.94778 0.00001 0.00003 0.00087 0.00090 -2.94688 D53 1.06866 0.00000 -0.00182 -0.00218 -0.00400 1.06465 D54 -2.08341 0.00000 -0.00196 -0.00287 -0.00483 -2.08823 D55 -3.12599 0.00000 -0.00182 -0.00249 -0.00430 -3.13029 D56 0.00513 -0.00001 -0.00195 -0.00317 -0.00513 0.00001 D57 -1.05526 0.00000 -0.00182 -0.00238 -0.00420 -1.05946 D58 2.07587 0.00000 -0.00196 -0.00306 -0.00503 2.07084 D59 3.13196 0.00000 -0.00016 -0.00047 -0.00063 3.13132 D60 -0.00890 0.00000 -0.00020 -0.00052 -0.00072 -0.00963 D61 0.00031 0.00000 -0.00003 0.00018 0.00015 0.00047 D62 -3.14055 0.00001 -0.00007 0.00013 0.00006 -3.14049 D63 -3.12990 0.00000 0.00016 0.00049 0.00064 -3.12926 D64 0.01041 0.00000 0.00017 0.00062 0.00079 0.01120 D65 0.00154 0.00000 0.00003 -0.00018 -0.00015 0.00139 D66 -3.14133 0.00000 0.00004 -0.00005 -0.00001 -3.14134 D67 -0.00174 0.00000 0.00001 -0.00001 0.00000 -0.00174 D68 3.14089 0.00000 -0.00001 -0.00005 -0.00006 3.14083 D69 3.13913 0.00000 0.00005 0.00004 0.00010 3.13922 D70 -0.00142 0.00000 0.00004 0.00000 0.00003 -0.00139 D71 0.00132 0.00000 0.00002 -0.00019 -0.00017 0.00116 D72 -3.14059 0.00000 -0.00001 -0.00003 -0.00004 -3.14063 D73 -3.14131 0.00000 0.00003 -0.00014 -0.00010 -3.14142 D74 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D75 0.00049 0.00000 -0.00002 0.00019 0.00017 0.00066 D76 3.14139 0.00000 -0.00003 0.00010 0.00007 3.14145 D77 -3.14078 0.00000 0.00001 0.00003 0.00004 -3.14074 D78 0.00012 0.00000 -0.00001 -0.00006 -0.00007 0.00005 D79 -0.00197 0.00000 0.00000 -0.00001 -0.00001 -0.00197 D80 3.14090 0.00000 -0.00001 -0.00014 -0.00015 3.14075 D81 3.14032 0.00000 0.00001 0.00009 0.00010 3.14042 D82 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.015757 0.001800 NO RMS Displacement 0.003463 0.001200 NO Predicted change in Energy=-1.548961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316788 0.725141 0.284780 2 6 0 0.443874 -0.156696 0.943725 3 6 0 1.533207 0.107341 1.969288 4 1 0 2.427118 0.473903 1.437074 5 6 0 1.950503 -1.225579 2.636652 6 1 0 2.255889 -1.960618 1.880401 7 1 0 2.788907 -1.090393 3.326746 8 1 0 1.120392 -1.668328 3.200949 9 14 0 1.121052 1.414384 3.321184 10 6 0 -0.395790 0.863721 4.309750 11 1 0 -0.664458 1.601618 5.074898 12 1 0 -1.257133 0.748387 3.642011 13 1 0 -0.238153 -0.096915 4.813260 14 6 0 0.811346 3.148146 2.612176 15 1 0 0.806176 3.881240 3.427838 16 1 0 1.594230 3.450334 1.906397 17 1 0 -0.152021 3.221783 2.096528 18 6 0 2.632540 1.543693 4.462398 19 6 0 3.880422 1.951421 3.951500 20 6 0 5.003985 2.066394 4.770622 21 6 0 4.906446 1.776008 6.133241 22 6 0 3.682269 1.370626 6.665499 23 6 0 2.563083 1.256204 5.837277 24 1 0 1.619836 0.937651 6.274881 25 1 0 3.597775 1.142514 7.725286 26 1 0 5.779447 1.865282 6.774847 27 1 0 5.954453 2.382833 4.347808 28 1 0 3.982341 2.185808 2.892857 29 6 0 -1.361596 0.355454 -0.731067 30 1 0 -2.349466 0.747283 -0.451972 31 1 0 -1.127535 0.776115 -1.718966 32 1 0 -1.448206 -0.731287 -0.840011 33 1 0 -0.174049 1.792611 0.448015 34 1 0 0.263780 -1.215453 0.735540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338077 0.000000 3 C 2.577154 1.519257 0.000000 4 H 2.986623 2.138763 1.103039 0.000000 5 C 3.804894 2.505682 1.547962 2.134101 0.000000 6 H 4.046971 2.723030 2.192401 2.480474 1.097934 7 H 4.711163 3.471277 2.203189 2.479672 1.094270 8 H 4.037106 2.799602 2.200093 3.067238 1.097061 9 Si 3.429604 2.929023 1.925060 2.477940 2.850610 10 C 4.028130 3.616132 3.125845 4.046361 3.559427 11 H 4.882040 4.624571 4.087470 4.905440 4.558081 12 H 3.486515 3.315622 3.315862 4.302417 3.898232 13 H 4.603160 3.929635 3.356727 4.339140 3.286596 14 C 3.544067 3.720316 3.190750 3.338137 4.519707 15 H 4.593562 4.754682 4.110748 4.266209 5.292925 16 H 3.702472 3.906497 3.344141 3.126197 4.745984 17 H 3.089142 3.619139 3.543435 3.825922 4.948875 18 C 5.178904 4.479134 3.080136 3.215468 3.386354 19 C 5.706590 5.029984 3.583185 3.258450 3.942936 20 C 7.087479 6.354674 4.871515 4.504311 4.971385 21 C 7.911446 7.112030 5.612637 5.467772 5.474784 22 C 7.557954 6.749712 5.316837 5.451233 5.096166 23 C 6.277412 5.516719 4.164358 4.471272 4.096157 24 H 6.298966 5.567918 4.385779 4.926576 4.245658 25 H 8.417786 7.591088 6.202059 6.431104 5.849408 26 H 8.976913 8.158353 6.649384 6.454911 6.429533 27 H 7.654057 6.957260 5.512044 4.955651 5.655113 28 H 5.236232 4.669817 3.342344 2.732882 3.978891 29 C 1.503409 2.515342 3.966530 4.366832 4.981084 30 H 2.162192 3.250830 4.620301 5.143830 5.649913 31 H 2.162154 3.229456 4.596741 4.763137 5.696710 32 H 2.160196 2.663050 4.181421 4.653572 4.886996 33 H 1.089271 2.104128 2.840621 3.079496 4.291074 34 H 2.075127 1.093957 2.209834 2.833039 2.541528 6 7 8 9 10 6 H 0.000000 7 H 1.770117 0.000000 8 H 1.765966 1.770248 0.000000 9 Si 3.841138 3.009265 3.085056 0.000000 10 C 4.572749 3.863568 3.152701 1.892433 0.000000 11 H 5.605601 4.714730 4.170123 2.509704 1.096415 12 H 4.773185 4.455439 3.418724 2.490430 1.095941 13 H 4.277299 3.515652 2.629549 2.521458 1.095990 14 C 5.359260 4.731445 4.862159 1.898563 3.091526 15 H 6.214783 5.353370 5.563085 2.489157 3.365696 16 H 5.451317 4.905389 5.301046 2.524007 4.053005 17 H 5.718568 5.362588 5.172231 2.527289 3.243183 18 C 4.369069 2.872728 3.767616 1.898337 3.107482 19 C 4.715147 3.291558 4.613424 2.880943 4.426898 20 C 5.667648 4.117845 5.611980 4.195612 5.551252 21 C 6.250957 4.536148 5.898813 4.729444 5.680766 22 C 6.002408 4.242874 5.272719 4.212622 4.736779 23 C 5.108736 3.443876 4.193385 2.904341 3.352956 24 H 5.302450 3.764464 4.060742 3.033214 2.816017 25 H 6.752242 4.998729 5.874342 5.060058 5.262335 26 H 7.142029 5.437715 6.853171 5.816506 6.724090 27 H 6.215548 4.809006 6.410565 5.035237 6.529528 28 H 4.604188 3.513693 4.810410 2.994251 4.787853 29 C 5.026943 5.981889 5.071165 4.868841 5.157611 30 H 5.829407 6.637668 5.587390 5.169741 5.148243 31 H 5.647363 6.654441 5.935827 5.555776 6.073594 32 H 4.757333 5.953482 4.879047 5.340462 5.492874 33 H 4.695003 5.037649 4.607854 3.174184 3.978065 34 H 2.415466 3.620257 2.648985 3.786359 4.187240 11 12 13 14 15 11 H 0.000000 12 H 1.769868 0.000000 13 H 1.770652 1.767676 0.000000 14 C 3.261096 3.331367 4.059143 0.000000 15 H 3.173680 3.757376 4.340015 1.096703 0.000000 16 H 4.307995 4.294548 4.938669 1.096516 1.766774 17 H 3.429025 3.118891 4.289733 1.095167 1.767883 18 C 3.353909 4.054022 3.324993 3.051940 3.141662 19 C 4.694711 5.285598 4.679847 3.556004 3.667344 20 C 5.695599 6.497115 5.671132 4.838109 4.766376 21 C 5.673224 6.726956 5.631793 5.572298 5.344476 22 C 4.634372 5.824633 4.577573 5.275529 5.005751 23 C 3.334299 4.435213 3.275129 4.129080 3.972774 24 H 2.664359 3.904455 2.580462 4.353775 4.175214 25 H 5.040036 6.355989 4.972969 6.158785 5.810482 26 H 6.669577 7.783031 6.626428 6.607239 6.324554 27 H 6.704396 7.428090 6.686865 5.481758 5.440250 28 H 5.166752 5.484478 5.168302 3.325671 3.639879 29 C 5.978976 4.391938 5.675061 4.868068 5.867443 30 H 5.840842 4.237203 5.735240 5.014367 5.901922 31 H 6.859481 5.362615 6.650049 5.305147 6.314319 32 H 6.406470 4.723819 5.816023 5.663318 6.676239 33 H 4.656718 3.530593 4.757077 2.737165 3.768628 34 H 5.256191 3.823274 4.258035 4.781485 5.789555 16 17 18 19 20 16 H 0.000000 17 H 1.771377 0.000000 18 C 3.353581 4.020834 0.000000 19 C 3.414068 4.616854 1.408712 0.000000 20 C 4.663208 5.922002 2.447850 1.395196 0.000000 21 C 5.624976 6.631245 2.831314 2.417331 1.396628 22 C 5.597691 6.245323 2.446536 2.782512 2.412796 23 C 4.604856 5.022798 1.406331 2.403095 2.784271 24 H 5.039632 5.080883 2.162858 3.396481 3.871605 25 H 6.572648 7.075821 3.426232 3.869842 3.400150 26 H 6.612885 7.675225 3.918401 3.403675 2.158404 27 H 5.109950 6.562097 3.428176 2.155175 1.087333 28 H 2.876666 4.335935 2.167426 1.089059 2.141032 29 C 5.027067 4.204070 6.658612 7.207795 8.585833 30 H 5.331146 4.176933 7.043130 7.723472 9.115305 31 H 5.263336 4.635829 7.275754 7.656054 9.020815 32 H 5.855350 5.092162 7.067076 7.651783 8.996499 33 H 2.828733 2.181883 4.904505 5.360818 6.750698 34 H 4.991049 4.659855 5.207052 5.783736 7.037184 21 22 23 24 25 21 C 0.000000 22 C 1.395078 0.000000 23 C 2.418500 1.397004 0.000000 24 H 3.394807 2.143288 1.087515 0.000000 25 H 2.156048 1.087347 2.155943 2.461277 0.000000 26 H 1.087088 2.157498 3.405145 4.291018 2.487051 27 H 2.157389 3.399863 3.871589 4.958938 4.301126 28 H 3.394406 3.871355 3.398245 4.310153 4.958702 29 C 9.403459 9.010013 7.704389 7.636177 9.834873 30 H 9.852490 9.350336 7.996674 7.812947 10.118964 31 H 9.953184 9.684364 8.423061 8.454332 10.566773 32 H 9.761884 9.331264 8.039076 7.925902 10.116193 33 H 7.624533 7.328463 6.068259 6.156407 8.222406 34 H 7.722588 7.316987 6.117485 6.095822 8.095190 26 27 28 29 30 26 H 0.000000 27 H 2.487771 0.000000 28 H 4.289776 2.458643 0.000000 29 C 10.469615 9.133992 6.711236 0.000000 30 H 10.934170 9.729747 7.304041 1.098778 0.000000 31 H 11.001707 9.462655 7.026164 1.098947 1.760460 32 H 10.815138 9.560887 7.206566 1.095617 1.774546 33 H 8.687819 7.288023 4.838123 2.205883 2.575874 34 H 8.739952 7.640675 5.481815 2.694537 3.477294 31 32 33 34 31 H 0.000000 32 H 1.774163 0.000000 33 H 2.576471 3.106855 0.000000 34 H 3.453505 2.376483 3.053328 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2645059 0.3032756 0.2980111 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2541170919 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000524 -0.000013 -0.000124 Rot= 1.000000 0.000023 0.000041 0.000034 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937626874 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001451378 0.000098204 -0.001579267 2 6 -0.002406955 0.000312211 0.002495696 3 6 0.001657795 -0.002417211 -0.001134361 4 1 -0.000690300 0.002014356 0.000220508 5 6 0.000009114 0.000008565 -0.000007444 6 1 0.000007353 0.000003510 -0.000005341 7 1 0.000007123 0.000003450 -0.000003968 8 1 0.000007221 -0.000001548 -0.000004462 9 14 -0.000006806 -0.000002550 0.000001864 10 6 0.000004992 -0.000009461 -0.000000235 11 1 -0.000001641 -0.000009722 0.000003812 12 1 0.000003537 -0.000008099 0.000001050 13 1 0.000003577 -0.000009284 -0.000001846 14 6 -0.000006121 0.000001905 0.000005259 15 1 -0.000008704 -0.000004371 0.000005182 16 1 -0.000007724 0.000002416 0.000004439 17 1 -0.000007113 -0.000003810 0.000005641 18 6 0.000001060 -0.000007553 0.000007444 19 6 -0.000000671 0.000002833 -0.000001475 20 6 -0.000005445 0.000006353 -0.000005973 21 6 -0.000005018 0.000005747 0.000002714 22 6 0.000003928 0.000000957 0.000001026 23 6 -0.000004619 0.000000059 0.000002250 24 1 0.000003954 -0.000003718 -0.000006302 25 1 0.000002844 -0.000002402 -0.000001111 26 1 -0.000000826 0.000006372 -0.000000352 27 1 -0.000003140 0.000010661 0.000000066 28 1 -0.000005210 0.000009707 -0.000002735 29 6 -0.000001503 -0.000002959 -0.000003421 30 1 -0.000002413 -0.000004544 0.000001562 31 1 -0.000002628 0.000001011 0.000001782 32 1 0.000003142 -0.000001101 -0.000001489 33 1 -0.000004596 0.000000529 0.000001125 34 1 0.000004414 -0.000000511 -0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495696 RMS 0.000553000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657413 RMS 0.000199700 Search for a local minimum. Step number 14 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.75D-07 DEPred=-1.55D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.26D-02 DXMaxT set to 2.61D-01 ITU= 0 0 0 0 0 0 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00057 0.00113 0.00134 0.00189 0.00253 Eigenvalues --- 0.00315 0.00938 0.01267 0.02002 0.02028 Eigenvalues --- 0.02057 0.02142 0.02182 0.02425 0.02494 Eigenvalues --- 0.02516 0.02642 0.02736 0.02762 0.03047 Eigenvalues --- 0.03202 0.03571 0.03907 0.04028 0.04452 Eigenvalues --- 0.04930 0.05109 0.05190 0.05280 0.05425 Eigenvalues --- 0.06963 0.07101 0.08380 0.09031 0.11589 Eigenvalues --- 0.11723 0.12064 0.12203 0.12556 0.13068 Eigenvalues --- 0.13193 0.13303 0.13774 0.14096 0.14534 Eigenvalues --- 0.14785 0.14915 0.15237 0.15433 0.15899 Eigenvalues --- 0.15976 0.16101 0.16212 0.16352 0.16698 Eigenvalues --- 0.17124 0.18441 0.18783 0.19313 0.19773 Eigenvalues --- 0.19937 0.21636 0.21924 0.22341 0.25079 Eigenvalues --- 0.28434 0.31592 0.32305 0.32820 0.33549 Eigenvalues --- 0.33678 0.33795 0.33826 0.33963 0.33971 Eigenvalues --- 0.34032 0.34121 0.34180 0.34277 0.34369 Eigenvalues --- 0.34578 0.35085 0.35140 0.35151 0.35163 Eigenvalues --- 0.35377 0.35426 0.36464 0.37888 0.41556 Eigenvalues --- 0.41866 0.46236 0.47089 0.50841 0.66774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.24716912D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04180 -0.05265 0.01085 Iteration 1 RMS(Cart)= 0.00169272 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52860 0.00002 0.00001 0.00003 0.00004 2.52864 R2 2.84103 0.00000 0.00000 0.00001 0.00001 2.84104 R3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R4 2.87098 0.00000 0.00001 0.00000 0.00001 2.87099 R5 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R6 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 R7 2.92522 -0.00001 0.00001 -0.00001 0.00000 2.92522 R8 3.63784 0.00000 -0.00001 -0.00004 -0.00005 3.63779 R9 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R10 2.06787 0.00000 0.00000 0.00001 0.00000 2.06787 R11 2.07314 0.00000 -0.00001 0.00001 0.00000 2.07314 R12 3.57618 0.00000 0.00000 -0.00001 -0.00001 3.57617 R13 3.58776 0.00000 0.00001 -0.00002 -0.00001 3.58776 R14 3.58734 -0.00001 0.00000 -0.00001 -0.00001 3.58733 R15 2.07192 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R17 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 R18 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R19 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R20 2.06957 0.00000 0.00000 0.00000 0.00000 2.06956 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65758 -0.00001 -0.00001 0.00000 -0.00001 2.65757 R23 2.63654 0.00000 0.00000 0.00000 -0.00001 2.63653 R24 2.05802 0.00000 0.00001 0.00000 0.00001 2.05803 R25 2.63924 0.00000 0.00000 0.00000 0.00001 2.63925 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63631 0.00000 0.00000 0.00000 0.00000 2.63631 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63996 0.00000 0.00000 0.00000 0.00000 2.63996 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05511 0.00000 0.00000 0.00000 -0.00001 2.05510 R32 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R33 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R34 2.07042 0.00000 0.00000 0.00000 0.00000 2.07041 A1 2.17215 0.00000 0.00000 0.00001 0.00001 2.17216 A2 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A3 2.01895 0.00000 0.00000 -0.00001 -0.00001 2.01894 A4 2.24657 0.00000 0.00000 -0.00003 -0.00003 2.24654 A5 2.03815 0.00001 0.00000 0.00001 0.00002 2.03817 A6 1.99842 0.00000 -0.00001 0.00002 0.00001 1.99843 A7 1.88928 0.00001 -0.00003 0.00003 0.00000 1.88928 A8 1.91205 0.00021 0.00000 0.00000 0.00000 1.91205 A9 2.02477 -0.00018 -0.00001 0.00001 0.00000 2.02478 A10 1.85012 0.00058 0.00001 -0.00009 -0.00008 1.85004 A11 1.86159 -0.00053 0.00003 0.00012 0.00015 1.86174 A12 1.91728 -0.00002 0.00000 -0.00008 -0.00008 1.91721 A13 1.93317 0.00000 0.00000 0.00001 0.00000 1.93318 A14 1.95201 0.00000 0.00000 0.00000 0.00000 1.95202 A15 1.94474 0.00000 0.00000 0.00000 0.00000 1.94474 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.86981 0.00000 0.00000 -0.00001 -0.00001 1.86980 A18 1.88096 0.00000 0.00000 -0.00001 0.00000 1.88096 A19 1.91866 0.00000 0.00000 -0.00005 -0.00005 1.91861 A20 1.97436 0.00000 0.00001 0.00011 0.00012 1.97448 A21 1.87335 0.00000 -0.00002 -0.00001 -0.00003 1.87332 A22 1.90715 0.00000 -0.00002 -0.00001 -0.00003 1.90712 A23 1.92195 0.00000 0.00001 -0.00003 -0.00002 1.92193 A24 1.86730 0.00000 0.00001 -0.00001 0.00000 1.86730 A25 1.94456 0.00000 0.00003 0.00001 0.00004 1.94461 A26 1.92016 0.00000 -0.00001 -0.00001 -0.00002 1.92013 A27 1.96032 0.00000 -0.00003 0.00000 -0.00003 1.96029 A28 1.87909 0.00000 -0.00003 -0.00001 -0.00003 1.87906 A29 1.88024 0.00000 0.00001 0.00000 0.00001 1.88025 A30 1.87624 0.00000 0.00003 0.00001 0.00003 1.87627 A31 1.91076 0.00000 0.00000 -0.00005 -0.00005 1.91071 A32 1.95581 0.00000 -0.00003 0.00001 -0.00002 1.95579 A33 1.96138 0.00000 0.00001 0.00000 0.00001 1.96139 A34 1.87325 0.00000 -0.00001 0.00000 -0.00001 1.87324 A35 1.87663 0.00000 0.00000 0.00001 0.00002 1.87665 A36 1.88227 0.00000 0.00003 0.00002 0.00005 1.88232 A37 2.10250 -0.00001 0.00001 0.00003 0.00003 2.10254 A38 2.13468 0.00000 -0.00002 -0.00003 -0.00005 2.13462 A39 2.04595 0.00001 0.00001 0.00001 0.00002 2.04597 A40 2.12268 0.00000 0.00000 -0.00001 -0.00001 2.12267 A41 2.09178 0.00000 -0.00001 0.00001 0.00000 2.09178 A42 2.06872 0.00000 0.00001 0.00000 0.00001 2.06873 A43 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A44 2.09396 0.00000 0.00000 0.00000 0.00001 2.09397 A45 2.09548 0.00000 0.00000 0.00000 -0.00001 2.09548 A46 2.08741 0.00000 0.00000 0.00000 0.00001 2.08742 A47 2.09749 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09829 0.00000 0.00000 0.00000 -0.00001 2.09829 A49 2.09509 0.00000 0.00000 -0.00001 -0.00001 2.09508 A50 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A51 2.09254 0.00000 0.00000 0.00001 0.00001 2.09255 A52 2.12150 0.00000 -0.00001 0.00000 0.00000 2.12150 A53 2.08990 0.00000 0.00000 -0.00004 -0.00003 2.08987 A54 2.07178 0.00001 0.00000 0.00003 0.00004 2.07182 A55 1.94496 0.00000 0.00000 0.00000 0.00000 1.94496 A56 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A57 1.94554 0.00000 0.00000 0.00000 0.00001 1.94555 A58 1.85805 0.00000 0.00000 -0.00001 -0.00001 1.85805 A59 1.88378 0.00000 0.00000 0.00000 0.00000 1.88378 A60 1.88298 0.00000 0.00000 0.00001 0.00001 1.88298 D1 3.12626 -0.00042 0.00000 0.00005 0.00004 3.12630 D2 -0.02719 0.00043 0.00001 -0.00005 -0.00004 -0.02723 D3 0.02057 -0.00042 0.00000 0.00006 0.00007 0.02064 D4 -3.13287 0.00043 0.00001 -0.00003 -0.00001 -3.13289 D5 2.14089 0.00000 -0.00001 -0.00002 -0.00002 2.14087 D6 -2.06965 0.00000 -0.00001 -0.00003 -0.00004 -2.06968 D7 0.03503 0.00000 -0.00001 -0.00002 -0.00002 0.03500 D8 -1.03526 0.00000 -0.00001 -0.00003 -0.00005 -1.03531 D9 1.03739 0.00000 -0.00001 -0.00004 -0.00006 1.03733 D10 -3.14113 0.00000 -0.00001 -0.00003 -0.00005 -3.14117 D11 -1.30900 0.00166 0.00000 0.00000 0.00000 -1.30900 D12 2.96425 0.00086 0.00000 0.00009 0.00009 2.96435 D13 0.78172 0.00086 0.00001 0.00019 0.00020 0.78191 D14 1.84423 0.00082 -0.00001 0.00009 0.00008 1.84431 D15 -0.16571 0.00003 -0.00001 0.00018 0.00017 -0.16553 D16 -2.34824 0.00002 0.00000 0.00028 0.00027 -2.34797 D17 0.96668 0.00017 -0.00005 0.00004 -0.00001 0.96667 D18 3.06361 0.00017 -0.00005 0.00005 0.00000 3.06361 D19 -1.11299 0.00017 -0.00004 0.00004 0.00000 -1.11299 D20 -1.06814 -0.00025 -0.00002 0.00005 0.00004 -1.06810 D21 1.02880 -0.00025 -0.00002 0.00006 0.00004 1.02884 D22 3.13538 -0.00025 -0.00002 0.00006 0.00004 3.13542 D23 -3.07313 0.00008 -0.00006 0.00000 -0.00006 -3.07319 D24 -0.97619 0.00008 -0.00006 0.00000 -0.00005 -0.97625 D25 1.13039 0.00008 -0.00005 0.00000 -0.00005 1.13034 D26 1.04760 0.00021 0.00014 0.00031 0.00046 1.04805 D27 -1.08958 0.00021 0.00016 0.00029 0.00045 -1.08913 D28 3.13794 0.00021 0.00015 0.00025 0.00039 3.13833 D29 -3.12993 -0.00029 0.00012 0.00045 0.00057 -3.12936 D30 1.01608 -0.00029 0.00014 0.00043 0.00056 1.01664 D31 -1.03959 -0.00029 0.00013 0.00038 0.00051 -1.03908 D32 -1.13226 0.00009 0.00015 0.00037 0.00052 -1.13174 D33 3.01375 0.00009 0.00016 0.00035 0.00051 3.01426 D34 0.95808 0.00009 0.00015 0.00031 0.00046 0.95854 D35 -3.12185 0.00000 0.00038 -0.00037 0.00001 -3.12184 D36 -1.03922 0.00000 0.00036 -0.00037 -0.00002 -1.03924 D37 1.05000 0.00000 0.00037 -0.00038 -0.00001 1.04999 D38 -0.94540 0.00000 0.00038 -0.00027 0.00011 -0.94529 D39 1.13723 0.00000 0.00036 -0.00027 0.00008 1.13731 D40 -3.05674 0.00000 0.00036 -0.00028 0.00009 -3.05665 D41 1.10083 0.00000 0.00039 -0.00031 0.00009 1.10092 D42 -3.09973 0.00000 0.00037 -0.00031 0.00006 -3.09967 D43 -1.01051 0.00000 0.00038 -0.00032 0.00006 -1.01044 D44 -2.92203 0.00000 0.00010 -0.00018 -0.00009 -2.92212 D45 -0.84575 0.00000 0.00007 -0.00021 -0.00014 -0.84590 D46 1.27711 0.00000 0.00009 -0.00017 -0.00008 1.27703 D47 1.21758 0.00000 0.00010 -0.00019 -0.00008 1.21750 D48 -2.98932 0.00000 0.00007 -0.00021 -0.00014 -2.98947 D49 -0.86646 0.00000 0.00009 -0.00017 -0.00008 -0.86654 D50 -0.86283 0.00000 0.00009 -0.00014 -0.00005 -0.86288 D51 1.21345 0.00000 0.00006 -0.00017 -0.00011 1.21334 D52 -2.94688 0.00000 0.00008 -0.00013 -0.00005 -2.94692 D53 1.06465 0.00000 -0.00238 -0.00001 -0.00239 1.06226 D54 -2.08823 0.00000 -0.00258 -0.00012 -0.00270 -2.09093 D55 -3.13029 0.00000 -0.00238 -0.00009 -0.00248 -3.13277 D56 0.00001 0.00000 -0.00258 -0.00020 -0.00278 -0.00277 D57 -1.05946 0.00000 -0.00239 -0.00013 -0.00252 -1.06198 D58 2.07084 0.00000 -0.00259 -0.00024 -0.00283 2.06802 D59 3.13132 0.00000 -0.00022 -0.00008 -0.00030 3.13103 D60 -0.00963 0.00000 -0.00028 -0.00001 -0.00028 -0.00991 D61 0.00047 0.00000 -0.00003 0.00002 -0.00001 0.00046 D62 -3.14049 0.00000 -0.00009 0.00009 0.00001 -3.14048 D63 -3.12926 0.00000 0.00022 0.00009 0.00031 -3.12894 D64 0.01120 0.00000 0.00024 0.00011 0.00035 0.01155 D65 0.00139 0.00000 0.00003 -0.00001 0.00002 0.00141 D66 -3.14134 0.00000 0.00005 0.00001 0.00006 -3.14129 D67 -0.00174 0.00000 0.00001 -0.00002 -0.00001 -0.00175 D68 3.14083 0.00000 -0.00001 0.00000 -0.00001 3.14082 D69 3.13922 0.00000 0.00007 -0.00009 -0.00003 3.13919 D70 -0.00139 0.00000 0.00004 -0.00007 -0.00003 -0.00142 D71 0.00116 0.00000 0.00001 0.00001 0.00003 0.00118 D72 -3.14063 0.00000 -0.00001 0.00002 0.00000 -3.14062 D73 -3.14142 0.00000 0.00004 -0.00001 0.00003 -3.14139 D74 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 D75 0.00066 0.00000 -0.00002 0.00000 -0.00002 0.00065 D76 3.14145 0.00000 -0.00004 -0.00001 -0.00005 3.14141 D77 -3.14074 0.00000 0.00001 -0.00001 0.00000 -3.14073 D78 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D79 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00198 D80 3.14075 0.00000 -0.00002 -0.00002 -0.00004 3.14071 D81 3.14042 0.00000 0.00002 0.00001 0.00002 3.14044 D82 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009103 0.001800 NO RMS Displacement 0.001693 0.001200 NO Predicted change in Energy=-2.702149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316456 0.725717 0.284536 2 6 0 0.444099 -0.156331 0.943362 3 6 0 1.533306 0.107444 1.969132 4 1 0 2.427290 0.474118 1.437122 5 6 0 1.950587 -1.225663 2.636133 6 1 0 2.256088 -1.960460 1.879694 7 1 0 2.788908 -1.090655 3.326366 8 1 0 1.120432 -1.668623 3.200200 9 14 0 1.120881 1.413906 3.321469 10 6 0 -0.395507 0.862231 4.310154 11 1 0 -0.664413 1.599744 5.075591 12 1 0 -1.256913 0.746728 3.642529 13 1 0 -0.237297 -0.098493 4.813312 14 6 0 0.810245 3.147815 2.613236 15 1 0 0.804867 3.880528 3.429237 16 1 0 1.592914 3.450669 1.907505 17 1 0 -0.153237 3.221228 2.097771 18 6 0 2.632539 1.543431 4.462425 19 6 0 3.880856 1.949010 3.950883 20 6 0 5.004447 2.064416 4.769900 21 6 0 4.906490 1.776659 6.133052 22 6 0 3.681882 1.373427 6.665943 23 6 0 2.562668 1.258543 5.837820 24 1 0 1.619070 0.941661 6.275872 25 1 0 3.597084 1.147331 7.726138 26 1 0 5.779515 1.866284 6.774578 27 1 0 5.955266 2.379144 4.346599 28 1 0 3.983093 2.181351 2.891816 29 6 0 -1.361189 0.356337 -0.731509 30 1 0 -2.349068 0.748144 -0.452404 31 1 0 -1.127021 0.777249 -1.719274 32 1 0 -1.447845 -0.730370 -0.840743 33 1 0 -0.173658 1.793140 0.448018 34 1 0 0.263953 -1.215034 0.734949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338097 0.000000 3 C 2.577158 1.519260 0.000000 4 H 2.986620 2.138764 1.103038 0.000000 5 C 3.804914 2.505684 1.547962 2.134040 0.000000 6 H 4.046980 2.723032 2.192405 2.480392 1.097934 7 H 4.711180 3.471282 2.203194 2.479622 1.094272 8 H 4.037153 2.799603 2.200093 3.067191 1.097061 9 Si 3.429651 2.929006 1.925034 2.478038 2.850513 10 C 4.028707 3.616309 3.125765 4.046372 3.558904 11 H 4.882540 4.624707 4.087421 4.905519 4.557642 12 H 3.487265 3.315790 3.315760 4.302498 3.897591 13 H 4.603845 3.929906 3.356606 4.338959 3.285948 14 C 3.543847 3.720204 3.190853 3.338673 4.519758 15 H 4.593402 4.754572 4.110802 4.266662 5.292908 16 H 3.702038 3.906379 3.344325 3.126868 4.746252 17 H 3.089019 3.619029 3.543533 3.826512 4.948812 18 C 5.178801 4.479092 3.080079 3.215278 3.386485 19 C 5.705784 5.028811 3.581857 3.256863 3.941200 20 C 7.086791 6.353809 4.870612 4.503131 4.970276 21 C 7.911307 7.112121 5.612743 5.467614 5.475376 22 C 7.558345 6.750655 5.317813 5.451910 5.098237 23 C 6.277915 5.517783 4.165497 4.472113 4.098380 24 H 6.299920 5.569723 4.387629 4.928014 4.249105 25 H 8.418491 7.592556 6.203521 6.432212 5.852367 26 H 8.976769 8.158475 6.649520 6.454763 6.430206 27 H 7.653017 6.955834 5.510600 4.953867 5.653122 28 H 5.234778 4.667516 3.339745 2.729707 3.975449 29 C 1.503415 2.515370 3.966549 4.366854 4.981124 30 H 2.162197 3.250849 4.620299 5.143831 5.649956 31 H 2.162158 3.229492 4.596772 4.763177 5.696745 32 H 2.160205 2.663082 4.181458 4.653615 4.887057 33 H 1.089270 2.104145 2.840613 3.079461 4.291088 34 H 2.075153 1.093957 2.209844 2.833074 2.541525 6 7 8 9 10 6 H 0.000000 7 H 1.770119 0.000000 8 H 1.765962 1.770248 0.000000 9 Si 3.841062 3.009180 3.084914 0.000000 10 C 4.572272 3.862913 3.152029 1.892426 0.000000 11 H 5.605188 4.714176 4.169530 2.509731 1.096417 12 H 4.772592 4.454729 3.417799 2.490404 1.095940 13 H 4.276681 3.514727 2.628853 2.521427 1.095987 14 C 5.359386 4.731627 4.861977 1.898560 3.091482 15 H 6.214842 5.353472 5.562834 2.489116 3.365565 16 H 5.451687 4.905833 5.301081 2.523987 4.052968 17 H 5.718591 5.362648 5.171869 2.527296 3.243177 18 C 4.369149 2.872889 3.767887 1.898332 3.107456 19 C 4.713136 3.289671 4.612021 2.880965 4.426900 20 C 5.666250 4.116658 5.611159 4.195616 5.551226 21 C 6.251540 4.536863 5.899646 4.729421 5.680696 22 C 6.004655 4.245218 5.275080 4.212585 4.736683 23 C 5.111040 3.446348 4.195877 2.904291 3.352853 24 H 5.306080 3.768078 4.064724 3.033101 2.815826 25 H 6.755557 5.001972 5.877714 5.060015 5.262225 26 H 7.142716 5.438509 6.854108 5.816483 6.724017 27 H 6.213027 4.806891 6.408921 5.035261 6.529523 28 H 4.600166 3.510119 4.807518 2.994300 4.787890 29 C 5.026989 5.981927 5.071218 4.868856 5.158181 30 H 5.829466 6.637702 5.587460 5.169711 5.148920 31 H 5.647393 6.654476 5.935871 5.555852 6.074235 32 H 4.757417 5.953544 4.879097 5.340439 5.493226 33 H 4.694983 5.037654 4.607926 3.174330 3.978932 34 H 2.415513 3.620264 2.648918 3.786257 4.187124 11 12 13 14 15 11 H 0.000000 12 H 1.769847 0.000000 13 H 1.770657 1.767696 0.000000 14 C 3.261032 3.331337 4.059088 0.000000 15 H 3.173522 3.757277 4.339859 1.096702 0.000000 16 H 4.307925 4.294545 4.938617 1.096516 1.766767 17 H 3.428982 3.118898 4.289729 1.095166 1.767891 18 C 3.353958 4.053986 3.324906 3.051935 3.141637 19 C 4.695362 5.285569 4.679235 3.557399 3.669412 20 C 5.696081 6.497068 5.670621 4.839038 4.767821 21 C 5.673138 6.726887 5.631737 5.572110 5.344174 22 C 4.633651 5.824559 4.578074 5.274390 5.003902 23 C 3.333386 4.435139 3.275816 4.127745 3.970635 24 H 2.662338 3.904328 2.582073 4.351577 4.171714 25 H 5.038892 6.355913 4.973843 6.157124 5.807771 26 H 6.669468 7.782959 6.626382 6.607022 6.324208 27 H 6.705151 7.428057 6.686131 5.483306 5.442639 28 H 5.167828 5.484467 5.167352 3.328457 3.643782 29 C 5.979462 4.392663 5.675830 4.867729 5.867157 30 H 5.841405 4.238075 5.736212 5.013763 5.901379 31 H 6.860079 5.363463 6.650805 5.305019 6.314245 32 H 6.406731 4.724193 5.816617 5.662973 6.675913 33 H 4.657539 3.531758 4.757953 2.737037 3.768602 34 H 5.256045 3.823031 4.258046 4.781302 5.789346 16 17 18 19 20 16 H 0.000000 17 H 1.771408 0.000000 18 C 3.353505 4.020838 0.000000 19 C 3.415414 4.618059 1.408711 0.000000 20 C 4.664071 5.922853 2.447838 1.395193 0.000000 21 C 5.624708 6.631072 2.831297 2.417331 1.396632 22 C 5.596557 6.244253 2.446531 2.782524 2.412804 23 C 4.603609 5.021577 1.406327 2.403102 2.784272 24 H 5.037702 5.078782 2.162831 3.396470 3.871603 25 H 6.571039 7.074211 3.426232 3.869854 3.400156 26 H 6.612586 7.675020 3.918385 3.403674 2.158407 27 H 5.111503 6.563546 3.428170 2.155176 1.087334 28 H 2.879756 4.338327 2.167430 1.089063 2.141037 29 C 5.026531 4.203757 6.658529 7.206972 8.585124 30 H 5.330294 4.176268 7.043042 7.722886 9.114780 31 H 5.262960 4.635852 7.275626 7.655230 9.020038 32 H 5.854927 5.091758 7.067057 7.650740 8.995678 33 H 2.828123 2.182094 4.904341 5.360358 6.750187 34 H 4.990973 4.659587 5.207054 5.782335 7.036186 21 22 23 24 25 21 C 0.000000 22 C 1.395075 0.000000 23 C 2.418493 1.397006 0.000000 24 H 3.394813 2.143309 1.087512 0.000000 25 H 2.156044 1.087347 2.155952 2.461323 0.000000 26 H 1.087088 2.157492 3.405138 4.291030 2.487040 27 H 2.157390 3.399868 3.871590 4.958937 4.301124 28 H 3.394414 3.871370 3.398253 4.310136 4.958717 29 C 9.403367 9.010513 7.704980 7.637273 9.835748 30 H 9.852370 9.350626 7.997036 7.813659 10.119517 31 H 9.952945 9.684671 8.423486 8.455200 10.567400 32 H 9.761997 9.332224 8.040099 7.927665 10.117733 33 H 7.624158 7.328297 6.068215 6.156523 8.222322 34 H 7.722882 7.318406 6.118984 6.098320 8.097361 26 27 28 29 30 26 H 0.000000 27 H 2.487769 0.000000 28 H 4.289783 2.458655 0.000000 29 C 10.469524 9.132877 6.709732 0.000000 30 H 10.934046 9.728955 7.303024 1.098780 0.000000 31 H 11.001443 9.461484 7.024736 1.098945 1.760456 32 H 10.815288 9.559480 7.204527 1.095616 1.774546 33 H 8.687403 7.287389 4.837503 2.205883 2.575886 34 H 8.740313 7.638925 5.479006 2.694586 3.477320 31 32 33 34 31 H 0.000000 32 H 1.774165 0.000000 33 H 2.576450 3.106857 0.000000 34 H 3.453579 2.376543 3.053350 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2644749 0.3033038 0.2979852 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2555237873 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000018 -0.000079 0.000013 Rot= 1.000000 0.000008 0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937626912 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001462015 0.000084538 -0.001575056 2 6 -0.002422637 0.000327980 0.002491567 3 6 0.001662551 -0.002426556 -0.001141122 4 1 -0.000693975 0.002022544 0.000219451 5 6 0.000005600 0.000002304 -0.000004318 6 1 0.000008271 0.000004079 -0.000005525 7 1 0.000006535 0.000003628 -0.000004832 8 1 0.000008432 -0.000001699 -0.000004729 9 14 -0.000003346 -0.000000373 0.000002671 10 6 0.000002648 -0.000008332 0.000001046 11 1 -0.000001480 -0.000009848 0.000001803 12 1 0.000001084 -0.000009330 0.000000958 13 1 0.000004011 -0.000008492 -0.000001129 14 6 -0.000005458 0.000000194 0.000003884 15 1 -0.000009272 -0.000003039 0.000005364 16 1 -0.000008068 0.000001904 0.000004045 17 1 -0.000007280 -0.000003046 0.000004450 18 6 0.000001113 -0.000001188 0.000004559 19 6 -0.000002077 0.000005480 -0.000001046 20 6 -0.000002545 0.000007788 -0.000002424 21 6 -0.000003048 0.000004282 0.000001390 22 6 0.000002197 0.000000526 0.000000101 23 6 -0.000002699 -0.000002906 0.000000191 24 1 0.000004063 -0.000003837 -0.000000250 25 1 0.000002023 -0.000001980 -0.000000922 26 1 -0.000000478 0.000006224 -0.000000631 27 1 -0.000003689 0.000010745 0.000000108 28 1 -0.000005550 0.000006373 -0.000000824 29 6 -0.000000620 -0.000002263 0.000000083 30 1 -0.000001139 -0.000005044 0.000001823 31 1 -0.000001739 0.000000740 0.000001218 32 1 0.000003397 -0.000001585 -0.000001464 33 1 -0.000003912 -0.000000165 0.000002487 34 1 0.000005072 0.000000352 -0.000002930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491567 RMS 0.000554718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661504 RMS 0.000200179 Search for a local minimum. Step number 15 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.75D-08 DEPred=-2.70D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 6.65D-03 DXMaxT set to 2.61D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00025 0.00112 0.00141 0.00194 0.00254 Eigenvalues --- 0.00316 0.00954 0.01309 0.02002 0.02041 Eigenvalues --- 0.02060 0.02141 0.02187 0.02429 0.02512 Eigenvalues --- 0.02595 0.02659 0.02730 0.02753 0.03045 Eigenvalues --- 0.03203 0.03564 0.03943 0.04003 0.04400 Eigenvalues --- 0.04918 0.05065 0.05199 0.05281 0.05438 Eigenvalues --- 0.06963 0.07100 0.08387 0.08911 0.11530 Eigenvalues --- 0.11719 0.12033 0.12143 0.12482 0.13032 Eigenvalues --- 0.13168 0.13287 0.13509 0.14070 0.14494 Eigenvalues --- 0.14808 0.14925 0.15219 0.15427 0.15893 Eigenvalues --- 0.15977 0.16091 0.16255 0.16493 0.16715 Eigenvalues --- 0.17129 0.18447 0.18769 0.19329 0.19805 Eigenvalues --- 0.19960 0.21506 0.21914 0.22305 0.25109 Eigenvalues --- 0.28323 0.31611 0.32404 0.32833 0.33544 Eigenvalues --- 0.33677 0.33795 0.33824 0.33967 0.33975 Eigenvalues --- 0.34037 0.34115 0.34190 0.34280 0.34369 Eigenvalues --- 0.34576 0.35061 0.35139 0.35146 0.35162 Eigenvalues --- 0.35367 0.35431 0.36398 0.37896 0.41524 Eigenvalues --- 0.41884 0.46241 0.47058 0.50832 0.68388 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.23748149D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92236 0.12641 -0.05690 0.00812 Iteration 1 RMS(Cart)= 0.00112996 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52864 0.00000 0.00001 0.00000 0.00000 2.52864 R2 2.84104 0.00000 0.00000 0.00000 0.00000 2.84104 R3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R4 2.87099 0.00000 0.00001 -0.00001 0.00000 2.87099 R5 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R6 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 R7 2.92522 0.00000 0.00000 0.00000 0.00000 2.92523 R8 3.63779 0.00000 0.00000 0.00001 0.00000 3.63779 R9 2.07479 0.00000 0.00000 0.00000 0.00000 2.07480 R10 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 R11 2.07314 0.00000 -0.00001 0.00000 0.00000 2.07314 R12 3.57617 0.00000 0.00000 0.00000 0.00000 3.57617 R13 3.58776 0.00000 0.00001 0.00000 0.00001 3.58777 R14 3.58733 0.00000 0.00000 0.00001 0.00001 3.58734 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R17 2.07112 0.00000 0.00000 0.00000 0.00000 2.07111 R18 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R19 2.07212 0.00000 0.00000 0.00000 0.00000 2.07211 R20 2.06956 0.00000 0.00000 0.00000 0.00000 2.06957 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66207 R22 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R23 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R24 2.05803 0.00000 0.00001 -0.00001 0.00000 2.05803 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63631 0.00000 0.00000 0.00000 0.00000 2.63631 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63996 0.00000 0.00000 0.00000 0.00000 2.63996 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R32 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R33 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R34 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A1 2.17216 0.00000 0.00000 0.00000 0.00000 2.17216 A2 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A3 2.01894 0.00000 0.00000 0.00000 0.00000 2.01894 A4 2.24654 0.00000 0.00001 0.00000 0.00001 2.24655 A5 2.03817 0.00001 0.00000 0.00000 0.00000 2.03816 A6 1.99843 0.00000 -0.00001 0.00000 -0.00001 1.99842 A7 1.88928 0.00001 -0.00002 0.00000 -0.00002 1.88926 A8 1.91205 0.00021 0.00000 0.00000 0.00000 1.91205 A9 2.02478 -0.00018 -0.00002 0.00000 -0.00002 2.02476 A10 1.85004 0.00058 0.00001 -0.00002 -0.00001 1.85003 A11 1.86174 -0.00054 0.00002 0.00002 0.00004 1.86178 A12 1.91721 -0.00002 0.00001 0.00000 0.00001 1.91721 A13 1.93318 0.00000 0.00000 0.00000 0.00000 1.93318 A14 1.95202 0.00000 0.00000 0.00000 0.00000 1.95202 A15 1.94474 0.00000 0.00000 0.00001 0.00000 1.94474 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87966 A17 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A18 1.88096 0.00000 0.00000 0.00000 0.00000 1.88096 A19 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A20 1.97448 0.00000 -0.00001 0.00001 0.00000 1.97448 A21 1.87332 0.00000 0.00000 0.00001 0.00001 1.87332 A22 1.90712 0.00000 -0.00001 0.00001 0.00000 1.90712 A23 1.92193 0.00000 0.00001 -0.00001 -0.00001 1.92192 A24 1.86730 0.00000 0.00001 -0.00001 0.00000 1.86731 A25 1.94461 0.00000 0.00002 0.00000 0.00002 1.94462 A26 1.92013 0.00000 0.00000 0.00000 0.00000 1.92014 A27 1.96029 0.00000 -0.00003 0.00000 -0.00003 1.96026 A28 1.87906 0.00000 -0.00002 0.00000 -0.00002 1.87904 A29 1.88025 0.00000 0.00001 0.00000 0.00000 1.88026 A30 1.87627 0.00000 0.00002 0.00001 0.00002 1.87629 A31 1.91071 0.00000 0.00001 -0.00001 -0.00001 1.91071 A32 1.95579 0.00000 -0.00003 0.00000 -0.00003 1.95576 A33 1.96139 0.00000 0.00001 0.00001 0.00002 1.96142 A34 1.87324 0.00000 -0.00001 0.00001 0.00000 1.87324 A35 1.87665 0.00000 0.00000 0.00000 0.00000 1.87665 A36 1.88232 0.00000 0.00002 0.00000 0.00002 1.88234 A37 2.10254 -0.00001 0.00001 0.00000 0.00001 2.10255 A38 2.13462 0.00001 -0.00002 0.00000 -0.00002 2.13461 A39 2.04597 0.00000 0.00001 0.00000 0.00001 2.04597 A40 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A41 2.09178 0.00000 -0.00001 -0.00001 -0.00001 2.09177 A42 2.06873 0.00000 0.00001 0.00000 0.00001 2.06874 A43 2.09374 0.00000 0.00000 0.00000 0.00000 2.09373 A44 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A45 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A46 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A51 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A52 2.12150 0.00000 0.00000 0.00000 -0.00001 2.12149 A53 2.08987 0.00000 0.00001 0.00001 0.00001 2.08989 A54 2.07182 0.00000 0.00000 0.00000 -0.00001 2.07181 A55 1.94496 0.00000 0.00000 0.00000 0.00000 1.94495 A56 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A57 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A58 1.85805 0.00000 0.00000 0.00000 0.00000 1.85805 A59 1.88378 0.00000 0.00000 0.00000 0.00000 1.88378 A60 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 D1 3.12630 -0.00043 0.00000 0.00002 0.00002 3.12632 D2 -0.02723 0.00043 0.00001 -0.00002 0.00000 -0.02723 D3 0.02064 -0.00043 -0.00001 0.00002 0.00002 0.02066 D4 -3.13289 0.00043 0.00001 -0.00002 -0.00001 -3.13289 D5 2.14087 0.00000 -0.00002 0.00000 -0.00002 2.14084 D6 -2.06968 0.00000 -0.00002 -0.00001 -0.00003 -2.06971 D7 0.03500 0.00000 -0.00002 -0.00001 -0.00003 0.03498 D8 -1.03531 0.00000 -0.00002 0.00000 -0.00002 -1.03533 D9 1.03733 0.00000 -0.00002 -0.00001 -0.00002 1.03730 D10 -3.14117 0.00000 -0.00002 -0.00001 -0.00002 -3.14120 D11 -1.30900 0.00166 0.00000 0.00000 0.00000 -1.30900 D12 2.96435 0.00086 0.00000 0.00002 0.00002 2.96437 D13 0.78191 0.00085 0.00000 0.00003 0.00003 0.78194 D14 1.84431 0.00083 -0.00002 0.00004 0.00002 1.84433 D15 -0.16553 0.00002 -0.00002 0.00006 0.00004 -0.16549 D16 -2.34797 0.00002 -0.00002 0.00007 0.00005 -2.34792 D17 0.96667 0.00018 -0.00003 0.00002 -0.00001 0.96666 D18 3.06361 0.00017 -0.00003 0.00001 -0.00002 3.06359 D19 -1.11299 0.00018 -0.00003 0.00001 -0.00002 -1.11301 D20 -1.06810 -0.00025 -0.00001 0.00002 0.00001 -1.06809 D21 1.02884 -0.00025 -0.00001 0.00002 0.00001 1.02885 D22 3.13542 -0.00025 -0.00001 0.00002 0.00001 3.13543 D23 -3.07319 0.00008 -0.00004 0.00001 -0.00004 -3.07322 D24 -0.97625 0.00008 -0.00005 0.00001 -0.00004 -0.97629 D25 1.13034 0.00008 -0.00005 0.00000 -0.00004 1.13029 D26 1.04805 0.00021 0.00006 0.00001 0.00007 1.04812 D27 -1.08913 0.00021 0.00007 -0.00001 0.00007 -1.08906 D28 3.13833 0.00021 0.00006 0.00000 0.00006 3.13839 D29 -3.12936 -0.00030 0.00003 0.00003 0.00006 -3.12930 D30 1.01664 -0.00030 0.00005 0.00001 0.00006 1.01671 D31 -1.03908 -0.00029 0.00003 0.00002 0.00006 -1.03903 D32 -1.13174 0.00009 0.00006 0.00002 0.00008 -1.13166 D33 3.01426 0.00009 0.00008 0.00000 0.00008 3.01434 D34 0.95854 0.00009 0.00007 0.00001 0.00007 0.95861 D35 -3.12184 0.00000 0.00030 0.00008 0.00038 -3.12146 D36 -1.03924 0.00000 0.00029 0.00007 0.00036 -1.03887 D37 1.04999 0.00000 0.00030 0.00008 0.00038 1.05037 D38 -0.94529 0.00000 0.00028 0.00009 0.00038 -0.94491 D39 1.13731 0.00000 0.00028 0.00009 0.00037 1.13767 D40 -3.05665 0.00000 0.00028 0.00010 0.00038 -3.05627 D41 1.10092 0.00000 0.00030 0.00008 0.00038 1.10130 D42 -3.09967 0.00000 0.00029 0.00007 0.00036 -3.09931 D43 -1.01044 0.00000 0.00029 0.00008 0.00038 -1.01007 D44 -2.92212 0.00000 0.00009 -0.00012 -0.00004 -2.92215 D45 -0.84590 0.00000 0.00007 -0.00013 -0.00006 -0.84596 D46 1.27703 0.00000 0.00007 -0.00012 -0.00004 1.27698 D47 1.21750 0.00000 0.00010 -0.00013 -0.00003 1.21747 D48 -2.98947 0.00000 0.00008 -0.00014 -0.00006 -2.98952 D49 -0.86654 0.00000 0.00009 -0.00013 -0.00004 -0.86658 D50 -0.86288 0.00000 0.00009 -0.00012 -0.00003 -0.86291 D51 1.21334 0.00000 0.00007 -0.00012 -0.00005 1.21329 D52 -2.94692 0.00000 0.00008 -0.00011 -0.00004 -2.94696 D53 1.06226 0.00000 -0.00167 -0.00003 -0.00170 1.06057 D54 -2.09093 0.00000 -0.00181 -0.00004 -0.00184 -2.09277 D55 -3.13277 0.00000 -0.00167 -0.00003 -0.00170 -3.13447 D56 -0.00277 0.00000 -0.00181 -0.00004 -0.00185 -0.00462 D57 -1.06198 0.00000 -0.00167 -0.00004 -0.00170 -1.06368 D58 2.06802 0.00000 -0.00181 -0.00004 -0.00185 2.06616 D59 3.13103 0.00000 -0.00015 0.00000 -0.00015 3.13087 D60 -0.00991 0.00000 -0.00020 0.00000 -0.00020 -0.01011 D61 0.00046 0.00000 -0.00002 0.00001 -0.00001 0.00044 D62 -3.14048 0.00000 -0.00006 0.00001 -0.00005 -3.14053 D63 -3.12894 0.00000 0.00015 0.00001 0.00016 -3.12879 D64 0.01155 0.00000 0.00017 0.00000 0.00017 0.01171 D65 0.00141 0.00000 0.00002 0.00000 0.00001 0.00142 D66 -3.14129 0.00000 0.00003 -0.00001 0.00002 -3.14127 D67 -0.00175 0.00000 0.00001 0.00000 0.00001 -0.00174 D68 3.14082 0.00000 -0.00001 -0.00001 -0.00001 3.14081 D69 3.13919 0.00000 0.00005 -0.00001 0.00004 3.13924 D70 -0.00142 0.00000 0.00004 -0.00001 0.00003 -0.00140 D71 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D72 -3.14062 0.00000 -0.00001 0.00000 -0.00001 -3.14063 D73 -3.14139 0.00000 0.00002 0.00000 0.00002 -3.14137 D74 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D75 0.00065 0.00000 -0.00001 0.00001 0.00000 0.00065 D76 3.14141 0.00000 -0.00002 0.00001 -0.00002 3.14139 D77 -3.14073 0.00000 0.00001 0.00000 0.00001 -3.14072 D78 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D79 -0.00198 0.00000 0.00000 0.00000 -0.00001 -0.00198 D80 3.14071 0.00000 -0.00002 0.00000 -0.00001 3.14069 D81 3.14044 0.00000 0.00001 0.00000 0.00001 3.14045 D82 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005969 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-1.666190D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316468 0.726026 0.284529 2 6 0 0.444252 -0.156057 0.943117 3 6 0 1.533449 0.107636 1.968918 4 1 0 2.427350 0.474581 1.436953 5 6 0 1.950978 -1.225575 2.635557 6 1 0 2.256564 -1.960130 1.878915 7 1 0 2.789311 -1.090606 3.325782 8 1 0 1.120926 -1.668816 3.199552 9 14 0 1.120809 1.413673 3.321603 10 6 0 -0.395382 0.861394 4.310252 11 1 0 -0.664657 1.598823 5.075639 12 1 0 -1.256714 0.745491 3.642599 13 1 0 -0.236751 -0.099232 4.813461 14 6 0 0.809715 3.147686 2.613815 15 1 0 0.804186 3.880186 3.430006 16 1 0 1.592312 3.450893 1.908156 17 1 0 -0.153795 3.221008 2.098391 18 6 0 2.632508 1.543274 4.462503 19 6 0 3.881175 1.947304 3.950593 20 6 0 5.004761 2.062907 4.769589 21 6 0 4.906443 1.776909 6.133087 22 6 0 3.681485 1.375226 6.666342 23 6 0 2.562276 1.260129 5.838240 24 1 0 1.618409 0.944462 6.276586 25 1 0 3.596412 1.150490 7.726804 26 1 0 5.779465 1.866684 6.774596 27 1 0 5.955858 2.376402 4.346000 28 1 0 3.983692 2.178215 2.891242 29 6 0 -1.361190 0.356720 -0.731555 30 1 0 -2.349120 0.748291 -0.452299 31 1 0 -1.127144 0.777918 -1.719226 32 1 0 -1.447667 -0.729975 -0.841054 33 1 0 -0.173830 1.793433 0.448249 34 1 0 0.264255 -1.214740 0.734471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338098 0.000000 3 C 2.577163 1.519260 0.000000 4 H 2.986611 2.138751 1.103039 0.000000 5 C 3.804916 2.505682 1.547963 2.134037 0.000000 6 H 4.046974 2.723026 2.192407 2.480386 1.097934 7 H 4.711182 3.471278 2.203191 2.479617 1.094272 8 H 4.037169 2.799611 2.200094 3.067189 1.097059 9 Si 3.429642 2.928989 1.925035 2.478073 2.850520 10 C 4.028771 3.616322 3.125761 4.046391 3.558855 11 H 4.882392 4.624611 4.087423 4.905555 4.557716 12 H 3.487273 3.315611 3.315581 4.302394 3.897245 13 H 4.604198 3.930211 3.356759 4.339067 3.286042 14 C 3.543769 3.720150 3.190860 3.338747 4.519775 15 H 4.593324 4.754517 4.110808 4.266740 5.292927 16 H 3.701960 3.906332 3.344328 3.126940 4.746273 17 H 3.088931 3.618962 3.543535 3.826574 4.948810 18 C 5.178786 4.479092 3.080089 3.215299 3.386553 19 C 5.705415 5.028069 3.580954 3.255904 3.939816 20 C 7.086501 6.353261 4.869995 4.502476 4.969286 21 C 7.911308 7.112193 5.612830 5.467690 5.475619 22 C 7.558613 6.751282 5.318518 5.452570 5.099613 23 C 6.278228 5.518499 4.166338 4.472875 4.099950 24 H 6.300494 5.570967 4.389021 4.929222 4.251677 25 H 8.418922 7.593522 6.204563 6.433178 5.854394 26 H 8.976774 8.158561 6.649619 6.454847 6.430476 27 H 7.652540 6.954910 5.509585 4.952762 5.651454 28 H 5.234041 4.666010 3.337914 2.727549 3.972794 29 C 1.503415 2.515371 3.966552 4.366847 4.981120 30 H 2.162194 3.250840 4.620290 5.143817 5.649942 31 H 2.162156 3.229500 4.596786 4.763182 5.696749 32 H 2.160204 2.663082 4.181457 4.653603 4.887046 33 H 1.089270 2.104147 2.840625 3.079455 4.291099 34 H 2.075153 1.093957 2.209840 2.833067 2.541511 6 7 8 9 10 6 H 0.000000 7 H 1.770117 0.000000 8 H 1.765962 1.770245 0.000000 9 Si 3.841071 3.009207 3.084904 0.000000 10 C 4.572222 3.862868 3.151952 1.892425 0.000000 11 H 5.605241 4.714332 4.169589 2.509744 1.096417 12 H 4.772221 4.454430 3.417359 2.490406 1.095942 13 H 4.276812 3.514693 2.628989 2.521407 1.095986 14 C 5.359406 4.731682 4.861957 1.898564 3.091486 15 H 6.214868 5.353537 5.562810 2.489115 3.365546 16 H 5.451721 4.905883 5.301069 2.523968 4.052962 17 H 5.718583 5.362683 5.171832 2.527316 3.243219 18 C 4.369221 2.872985 3.767949 1.898337 3.107452 19 C 4.711608 3.288078 4.610788 2.880974 4.426906 20 C 5.665104 4.115512 5.610253 4.195622 5.551231 21 C 6.251823 4.537163 5.899897 4.729419 5.680690 22 C 6.006201 4.246839 5.276484 4.212578 4.736668 23 C 5.112707 3.448180 4.197485 2.904284 3.352831 24 H 5.308805 3.770909 4.067536 3.033100 2.815799 25 H 6.757880 5.004290 5.879840 5.060006 5.262206 26 H 7.143040 5.438833 6.854391 5.816481 6.724011 27 H 6.211022 4.804999 6.407395 5.035269 6.529531 28 H 4.597137 3.507215 4.805219 2.994300 4.787890 29 C 5.026977 5.981922 5.071222 4.868835 5.158226 30 H 5.829446 6.637689 5.587454 5.169669 5.148959 31 H 5.647390 6.654480 5.935883 5.555847 6.074294 32 H 4.757399 5.953533 4.879097 5.340412 5.493242 33 H 4.694982 5.037666 4.607953 3.174346 3.979051 34 H 2.415503 3.620250 2.648905 3.786224 4.187083 11 12 13 14 15 11 H 0.000000 12 H 1.769834 0.000000 13 H 1.770659 1.767711 0.000000 14 C 3.260878 3.331526 4.059066 0.000000 15 H 3.173361 3.757501 4.339731 1.096702 0.000000 16 H 4.307787 4.294699 4.938589 1.096516 1.766767 17 H 3.428771 3.119165 4.289812 1.095167 1.767892 18 C 3.354150 4.053980 3.324703 3.051944 3.141651 19 C 4.695930 5.285558 4.678693 3.558336 3.670818 20 C 5.696608 6.497058 5.670116 4.839681 4.768838 21 C 5.673365 6.726876 5.631498 5.572027 5.344056 22 C 4.633496 5.824552 4.578184 5.273675 5.002754 23 C 3.333072 4.435130 3.276063 4.126894 3.969278 24 H 2.661363 3.904333 2.582954 4.350181 4.169467 25 H 5.038490 6.355909 4.974184 6.156064 5.806051 26 H 6.669701 7.782949 6.626140 6.606926 6.324071 27 H 6.705835 7.428045 6.685484 5.484354 5.444276 28 H 5.168601 5.484441 5.166608 3.330310 3.646400 29 C 5.979254 4.392639 5.676219 4.867630 5.867049 30 H 5.841141 4.238106 5.736605 5.013620 5.901220 31 H 6.859881 5.363488 6.651180 5.304947 6.314166 32 H 6.406533 4.724045 5.817017 5.662874 6.675805 33 H 4.657416 3.531953 4.758279 2.736976 3.768544 34 H 5.255926 3.822703 4.258348 4.781237 5.789276 16 17 18 19 20 16 H 0.000000 17 H 1.771420 0.000000 18 C 3.353462 4.020859 0.000000 19 C 3.416318 4.618870 1.408709 0.000000 20 C 4.664667 5.923445 2.447836 1.395193 0.000000 21 C 5.624565 6.631003 2.831292 2.417330 1.396634 22 C 5.595835 6.243594 2.446528 2.782524 2.412806 23 C 4.602808 5.020813 1.406327 2.403105 2.784277 24 H 5.036474 5.077469 2.162839 3.396476 3.871607 25 H 6.570003 7.073198 3.426229 3.869854 3.400157 26 H 6.612428 7.674937 3.918380 3.403673 2.158407 27 H 5.112549 6.564524 3.428168 2.155176 1.087333 28 H 2.881817 4.339911 2.167420 1.089062 2.141043 29 C 5.026446 4.203634 6.658511 7.206585 8.584812 30 H 5.330168 4.176098 7.043003 7.722673 9.114598 31 H 5.262901 4.635762 7.275612 7.654905 9.019766 32 H 5.854851 5.091630 7.067050 7.650115 8.995183 33 H 2.828030 2.182049 4.904319 5.360332 6.750140 34 H 4.990932 4.659496 5.207061 5.781357 7.035449 21 22 23 24 25 21 C 0.000000 22 C 1.395074 0.000000 23 C 2.418494 1.397007 0.000000 24 H 3.394809 2.143304 1.087511 0.000000 25 H 2.156042 1.087347 2.155952 2.461315 0.000000 26 H 1.087088 2.157491 3.405139 4.291025 2.487037 27 H 2.157393 3.399870 3.871595 4.958940 4.301126 28 H 3.394418 3.871369 3.398250 4.310136 4.958716 29 C 9.403375 9.010816 7.705319 7.637899 9.836245 30 H 9.852338 9.350738 7.997166 7.813941 10.119725 31 H 9.952938 9.684907 8.423754 8.455697 10.567794 32 H 9.762060 9.332794 8.040716 7.928768 10.118649 33 H 7.624095 7.328235 6.068170 6.156492 8.222253 34 H 7.723013 7.319322 6.119995 6.100076 8.098784 26 27 28 29 30 26 H 0.000000 27 H 2.487771 0.000000 28 H 4.289789 2.458666 0.000000 29 C 10.469539 9.132354 6.708969 0.000000 30 H 10.934016 9.728674 7.302633 1.098780 0.000000 31 H 11.001439 9.461028 7.024093 1.098945 1.760457 32 H 10.815368 9.558624 7.203281 1.095615 1.774547 33 H 8.687332 7.287345 4.837485 2.205880 2.575888 34 H 8.740471 7.637657 5.477045 2.694585 3.477304 31 32 33 34 31 H 0.000000 32 H 1.774165 0.000000 33 H 2.576437 3.106855 0.000000 34 H 3.453593 2.376542 3.053350 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2645014 0.3033241 0.2979610 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2552915445 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000010 -0.000021 0.000016 Rot= 1.000000 0.000006 0.000005 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937626929 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001462877 0.000085037 -0.001574980 2 6 -0.002425241 0.000326748 0.002492308 3 6 0.001663699 -0.002426004 -0.001141230 4 1 -0.000694717 0.002022541 0.000219932 5 6 0.000006182 0.000002160 -0.000003653 6 1 0.000008104 0.000004383 -0.000005553 7 1 0.000006466 0.000003432 -0.000004537 8 1 0.000008157 -0.000001336 -0.000004650 9 14 -0.000002298 -0.000000450 0.000001550 10 6 0.000001775 -0.000007962 0.000000814 11 1 -0.000001078 -0.000009897 0.000002071 12 1 0.000001445 -0.000009186 0.000001159 13 1 0.000004054 -0.000008605 -0.000001367 14 6 -0.000006388 -0.000000867 0.000003909 15 1 -0.000008729 -0.000002876 0.000005248 16 1 -0.000007650 0.000001981 0.000004183 17 1 -0.000007311 -0.000003113 0.000004699 18 6 -0.000001002 -0.000000652 0.000003235 19 6 -0.000002084 0.000004830 0.000000138 20 6 -0.000002481 0.000007450 -0.000001724 21 6 -0.000001791 0.000004549 0.000000747 22 6 0.000001533 0.000000594 -0.000000091 23 6 -0.000001088 -0.000002273 0.000000019 24 1 0.000003056 -0.000004163 -0.000000569 25 1 0.000002043 -0.000001986 -0.000000836 26 1 -0.000000658 0.000006218 -0.000000688 27 1 -0.000003567 0.000010869 0.000000265 28 1 -0.000004805 0.000007059 -0.000000779 29 6 -0.000000142 -0.000002078 0.000000122 30 1 -0.000001221 -0.000005167 0.000001592 31 1 -0.000001834 0.000000606 0.000001068 32 1 0.000003120 -0.000001839 -0.000001496 33 1 -0.000003770 -0.000000511 0.000002383 34 1 0.000005341 0.000000506 -0.000003288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492308 RMS 0.000554898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662059 RMS 0.000200245 Search for a local minimum. Step number 16 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.72D-08 DEPred=-1.67D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.51D-03 DXMaxT set to 2.61D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00024 0.00109 0.00138 0.00194 0.00254 Eigenvalues --- 0.00316 0.00953 0.01319 0.02004 0.02034 Eigenvalues --- 0.02059 0.02141 0.02186 0.02426 0.02509 Eigenvalues --- 0.02559 0.02641 0.02730 0.02749 0.03053 Eigenvalues --- 0.03198 0.03555 0.03909 0.04015 0.04387 Eigenvalues --- 0.04896 0.05071 0.05195 0.05277 0.05432 Eigenvalues --- 0.06964 0.07100 0.08398 0.08887 0.11478 Eigenvalues --- 0.11718 0.12055 0.12140 0.12445 0.13026 Eigenvalues --- 0.13147 0.13280 0.13422 0.14067 0.14479 Eigenvalues --- 0.14824 0.14890 0.15222 0.15403 0.15892 Eigenvalues --- 0.15976 0.16091 0.16265 0.16370 0.16718 Eigenvalues --- 0.17101 0.18467 0.18754 0.19302 0.19807 Eigenvalues --- 0.19996 0.21435 0.21910 0.22300 0.25071 Eigenvalues --- 0.28225 0.31612 0.32383 0.32808 0.33551 Eigenvalues --- 0.33676 0.33796 0.33821 0.33966 0.33977 Eigenvalues --- 0.34039 0.34116 0.34184 0.34287 0.34369 Eigenvalues --- 0.34577 0.35050 0.35138 0.35145 0.35162 Eigenvalues --- 0.35363 0.35427 0.36408 0.37918 0.41510 Eigenvalues --- 0.41877 0.46228 0.47040 0.50809 0.68144 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.23418873D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14342 -0.11964 0.01055 -0.03984 0.00551 Iteration 1 RMS(Cart)= 0.00105608 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52864 0.00000 0.00001 -0.00001 0.00000 2.52864 R2 2.84104 0.00000 0.00000 0.00000 0.00000 2.84104 R3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R4 2.87099 0.00000 0.00000 0.00000 0.00000 2.87099 R5 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R6 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 R7 2.92523 0.00000 0.00000 0.00000 0.00000 2.92523 R8 3.63779 0.00000 -0.00001 0.00000 0.00000 3.63779 R9 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 R10 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 R11 2.07314 0.00000 0.00000 0.00000 0.00000 2.07314 R12 3.57617 0.00000 0.00000 0.00000 0.00000 3.57617 R13 3.58777 0.00000 0.00001 0.00000 0.00000 3.58777 R14 3.58734 0.00000 0.00000 0.00000 0.00000 3.58734 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R17 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R18 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R19 2.07211 0.00000 0.00000 0.00000 0.00000 2.07212 R20 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 R21 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R22 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R23 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R24 2.05803 0.00000 0.00001 -0.00001 0.00000 2.05803 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63631 0.00000 0.00000 0.00000 0.00000 2.63631 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63996 0.00000 0.00000 0.00000 0.00000 2.63996 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R32 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R33 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R34 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A1 2.17216 0.00000 0.00000 0.00000 0.00000 2.17216 A2 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A3 2.01894 0.00000 0.00000 0.00000 0.00000 2.01894 A4 2.24655 0.00000 0.00000 0.00000 0.00000 2.24655 A5 2.03816 0.00001 0.00000 0.00000 0.00000 2.03816 A6 1.99842 0.00000 0.00000 0.00000 0.00000 1.99842 A7 1.88926 0.00001 -0.00002 0.00000 -0.00002 1.88924 A8 1.91205 0.00021 0.00000 0.00000 0.00000 1.91205 A9 2.02476 -0.00018 -0.00001 0.00000 -0.00002 2.02474 A10 1.85003 0.00058 0.00000 -0.00001 0.00000 1.85003 A11 1.86178 -0.00054 0.00003 0.00001 0.00004 1.86182 A12 1.91721 -0.00002 0.00000 0.00000 0.00000 1.91721 A13 1.93318 0.00000 0.00000 0.00000 0.00000 1.93318 A14 1.95202 0.00000 0.00000 0.00000 0.00000 1.95201 A15 1.94474 0.00000 0.00000 0.00000 0.00000 1.94475 A16 1.87966 0.00000 0.00000 0.00000 0.00000 1.87966 A17 1.86980 0.00000 0.00000 0.00000 0.00000 1.86981 A18 1.88096 0.00000 0.00000 0.00000 0.00000 1.88096 A19 1.91861 0.00000 -0.00001 0.00000 -0.00001 1.91860 A20 1.97448 0.00000 0.00001 0.00000 0.00001 1.97449 A21 1.87332 0.00000 0.00000 0.00000 0.00000 1.87332 A22 1.90712 0.00000 -0.00001 0.00001 0.00000 1.90713 A23 1.92192 0.00000 0.00000 -0.00001 -0.00001 1.92191 A24 1.86731 0.00000 0.00001 0.00000 0.00001 1.86731 A25 1.94462 0.00000 0.00002 0.00000 0.00002 1.94464 A26 1.92014 0.00000 0.00000 0.00001 0.00000 1.92014 A27 1.96026 0.00000 -0.00002 -0.00001 -0.00003 1.96023 A28 1.87904 0.00000 -0.00002 0.00000 -0.00002 1.87902 A29 1.88026 0.00000 0.00001 0.00000 0.00000 1.88026 A30 1.87629 0.00000 0.00002 0.00000 0.00002 1.87631 A31 1.91071 0.00000 0.00000 -0.00001 -0.00001 1.91070 A32 1.95576 0.00000 -0.00002 -0.00001 -0.00003 1.95572 A33 1.96142 0.00000 0.00001 0.00001 0.00002 1.96143 A34 1.87324 0.00000 0.00000 0.00000 0.00000 1.87323 A35 1.87665 0.00000 0.00000 0.00000 0.00000 1.87665 A36 1.88234 0.00000 0.00002 0.00000 0.00002 1.88236 A37 2.10255 -0.00001 0.00001 0.00000 0.00001 2.10256 A38 2.13461 0.00001 -0.00002 0.00000 -0.00002 2.13459 A39 2.04597 0.00000 0.00001 0.00000 0.00000 2.04598 A40 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A41 2.09177 0.00000 -0.00001 0.00000 -0.00001 2.09176 A42 2.06874 0.00000 0.00001 0.00000 0.00001 2.06875 A43 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A44 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A45 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A46 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09509 A50 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A51 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A52 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 A53 2.08989 0.00000 0.00001 0.00000 0.00001 2.08990 A54 2.07181 0.00000 0.00000 0.00000 0.00000 2.07180 A55 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A56 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A57 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A58 1.85805 0.00000 0.00000 0.00000 0.00000 1.85805 A59 1.88378 0.00000 0.00000 0.00000 0.00000 1.88378 A60 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 D1 3.12632 -0.00043 0.00000 0.00000 0.00000 3.12632 D2 -0.02723 0.00043 0.00001 0.00000 0.00000 -0.02723 D3 0.02066 -0.00043 0.00000 0.00000 0.00000 0.02066 D4 -3.13289 0.00043 0.00001 0.00000 0.00000 -3.13289 D5 2.14084 0.00000 -0.00002 0.00001 -0.00001 2.14083 D6 -2.06971 0.00000 -0.00002 0.00001 -0.00001 -2.06972 D7 0.03498 0.00000 -0.00002 0.00001 -0.00001 0.03497 D8 -1.03533 0.00000 -0.00002 0.00001 -0.00001 -1.03534 D9 1.03730 0.00000 -0.00002 0.00001 -0.00001 1.03729 D10 -3.14120 0.00000 -0.00002 0.00001 -0.00001 -3.14121 D11 -1.30900 0.00166 0.00000 0.00000 0.00000 -1.30900 D12 2.96437 0.00086 0.00001 0.00001 0.00001 2.96438 D13 0.78194 0.00085 0.00002 0.00001 0.00003 0.78197 D14 1.84433 0.00083 0.00000 0.00000 0.00000 1.84433 D15 -0.16549 0.00002 0.00000 0.00001 0.00001 -0.16548 D16 -2.34792 0.00002 0.00001 0.00001 0.00003 -2.34789 D17 0.96666 0.00018 -0.00002 0.00001 -0.00001 0.96664 D18 3.06359 0.00017 -0.00002 0.00001 -0.00002 3.06358 D19 -1.11301 0.00018 -0.00002 0.00001 -0.00002 -1.11303 D20 -1.06809 -0.00025 0.00000 0.00001 0.00001 -1.06808 D21 1.02885 -0.00025 0.00000 0.00001 0.00001 1.02885 D22 3.13543 -0.00025 0.00000 0.00001 0.00001 3.13543 D23 -3.07322 0.00008 -0.00004 0.00000 -0.00004 -3.07326 D24 -0.97629 0.00008 -0.00004 0.00000 -0.00004 -0.97633 D25 1.13029 0.00008 -0.00004 0.00000 -0.00004 1.13025 D26 1.04812 0.00021 0.00008 0.00001 0.00009 1.04821 D27 -1.08906 0.00021 0.00009 -0.00001 0.00008 -1.08898 D28 3.13839 0.00021 0.00008 -0.00001 0.00007 3.13846 D29 -3.12930 -0.00030 0.00007 0.00001 0.00008 -3.12921 D30 1.01671 -0.00030 0.00008 -0.00001 0.00008 1.01679 D31 -1.03903 -0.00029 0.00007 -0.00001 0.00006 -1.03896 D32 -1.13166 0.00009 0.00009 0.00001 0.00010 -1.13156 D33 3.01434 0.00009 0.00010 -0.00001 0.00010 3.01444 D34 0.95861 0.00009 0.00009 -0.00001 0.00008 0.95869 D35 -3.12146 0.00000 0.00026 -0.00004 0.00022 -3.12124 D36 -1.03887 0.00000 0.00025 -0.00004 0.00021 -1.03866 D37 1.05037 0.00000 0.00026 -0.00003 0.00022 1.05059 D38 -0.94491 0.00000 0.00026 -0.00003 0.00023 -0.94468 D39 1.13767 0.00000 0.00025 -0.00003 0.00022 1.13789 D40 -3.05627 0.00000 0.00025 -0.00002 0.00023 -3.05604 D41 1.10130 0.00000 0.00026 -0.00003 0.00023 1.10153 D42 -3.09931 0.00000 0.00025 -0.00003 0.00023 -3.09908 D43 -1.01007 0.00000 0.00026 -0.00003 0.00023 -1.00983 D44 -2.92215 0.00000 0.00005 -0.00005 0.00000 -2.92215 D45 -0.84596 0.00000 0.00003 -0.00006 -0.00003 -0.84598 D46 1.27698 0.00000 0.00004 -0.00005 -0.00001 1.27697 D47 1.21747 0.00000 0.00006 -0.00006 0.00000 1.21747 D48 -2.98952 0.00000 0.00004 -0.00006 -0.00003 -2.98955 D49 -0.86658 0.00000 0.00005 -0.00006 -0.00001 -0.86659 D50 -0.86291 0.00000 0.00006 -0.00005 0.00001 -0.86290 D51 1.21329 0.00000 0.00004 -0.00005 -0.00002 1.21327 D52 -2.94696 0.00000 0.00005 -0.00005 0.00000 -2.94696 D53 1.06057 0.00000 -0.00156 -0.00003 -0.00159 1.05898 D54 -2.09277 0.00000 -0.00170 -0.00002 -0.00172 -2.09449 D55 -3.13447 0.00000 -0.00157 -0.00004 -0.00161 -3.13608 D56 -0.00462 0.00000 -0.00171 -0.00003 -0.00173 -0.00636 D57 -1.06368 0.00000 -0.00157 -0.00003 -0.00161 -1.06529 D58 2.06616 0.00000 -0.00171 -0.00002 -0.00173 2.06443 D59 3.13087 0.00000 -0.00015 0.00002 -0.00013 3.13074 D60 -0.01011 0.00000 -0.00018 0.00002 -0.00016 -0.01027 D61 0.00044 0.00000 -0.00002 0.00000 -0.00001 0.00043 D62 -3.14053 0.00000 -0.00005 0.00001 -0.00004 -3.14057 D63 -3.12879 0.00000 0.00015 -0.00002 0.00013 -3.12865 D64 0.01171 0.00000 0.00016 -0.00002 0.00014 0.01186 D65 0.00142 0.00000 0.00001 0.00000 0.00001 0.00143 D66 -3.14127 0.00000 0.00003 -0.00001 0.00002 -3.14124 D67 -0.00174 0.00000 0.00001 0.00000 0.00001 -0.00174 D68 3.14081 0.00000 -0.00001 0.00000 -0.00001 3.14080 D69 3.13924 0.00000 0.00004 0.00000 0.00004 3.13927 D70 -0.00140 0.00000 0.00003 -0.00001 0.00002 -0.00137 D71 0.00118 0.00000 0.00001 -0.00001 0.00000 0.00118 D72 -3.14063 0.00000 -0.00001 0.00000 -0.00001 -3.14064 D73 -3.14137 0.00000 0.00002 -0.00001 0.00001 -3.14136 D74 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D75 0.00065 0.00000 -0.00001 0.00001 0.00000 0.00065 D76 3.14139 0.00000 -0.00002 0.00000 -0.00002 3.14137 D77 -3.14072 0.00000 0.00001 0.00000 0.00001 -3.14071 D78 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D79 -0.00198 0.00000 0.00000 0.00000 -0.00001 -0.00199 D80 3.14069 0.00000 -0.00002 0.00000 -0.00002 3.14067 D81 3.14045 0.00000 0.00001 0.00000 0.00001 3.14046 D82 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005580 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-1.145409D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316468 0.726314 0.284519 2 6 0 0.444395 -0.155805 0.942896 3 6 0 1.533579 0.107814 1.968733 4 1 0 2.427406 0.475005 1.436811 5 6 0 1.951326 -1.225489 2.635050 6 1 0 2.256993 -1.959825 1.878228 7 1 0 2.789666 -1.090555 3.325273 8 1 0 1.121362 -1.668979 3.198975 9 14 0 1.120734 1.413460 3.321730 10 6 0 -0.395258 0.860601 4.310360 11 1 0 -0.664807 1.597887 5.075788 12 1 0 -1.256556 0.744430 3.642709 13 1 0 -0.236255 -0.099993 4.813512 14 6 0 0.809188 3.147564 2.614357 15 1 0 0.803549 3.879872 3.430721 16 1 0 1.591696 3.451094 1.908737 17 1 0 -0.154367 3.220797 2.099005 18 6 0 2.632474 1.543140 4.462569 19 6 0 3.881469 1.945715 3.950314 20 6 0 5.005055 2.061491 4.769284 21 6 0 4.906406 1.777134 6.133102 22 6 0 3.681121 1.376911 6.666700 23 6 0 2.561912 1.261626 5.838623 24 1 0 1.617792 0.947099 6.277243 25 1 0 3.595795 1.153443 7.727410 26 1 0 5.779429 1.867042 6.774591 27 1 0 5.956412 2.373830 4.345424 28 1 0 3.984245 2.175296 2.890698 29 6 0 -1.361161 0.357083 -0.731621 30 1 0 -2.349142 0.748446 -0.452250 31 1 0 -1.127203 0.778542 -1.719202 32 1 0 -1.447480 -0.729599 -0.841365 33 1 0 -0.173979 1.793705 0.448471 34 1 0 0.264547 -1.214467 0.734018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338098 0.000000 3 C 2.577167 1.519262 0.000000 4 H 2.986599 2.138739 1.103039 0.000000 5 C 3.804920 2.505684 1.547963 2.134035 0.000000 6 H 4.046969 2.723022 2.192408 2.480380 1.097935 7 H 4.711185 3.471279 2.203190 2.479617 1.094271 8 H 4.037182 2.799620 2.200094 3.067187 1.097057 9 Si 3.429631 2.928972 1.925033 2.478106 2.850520 10 C 4.028850 3.616339 3.125750 4.046405 3.558776 11 H 4.882340 4.624561 4.087422 4.905589 4.557720 12 H 3.487338 3.315516 3.315468 4.302342 3.896982 13 H 4.604454 3.930403 3.356824 4.339103 3.286024 14 C 3.543684 3.720094 3.190870 3.338834 4.519790 15 H 4.593250 4.754466 4.110812 4.266815 5.292938 16 H 3.701837 3.906260 3.344323 3.127016 4.746292 17 H 3.088864 3.618915 3.543557 3.826673 4.948813 18 C 5.178761 4.479085 3.080090 3.215303 3.386606 19 C 5.705055 5.027367 3.580102 3.254993 3.938516 20 C 7.086213 6.352737 4.869403 4.501843 4.968345 21 C 7.911293 7.112246 5.612893 5.467736 5.475821 22 C 7.558851 6.751855 5.319158 5.453162 5.100871 23 C 6.278510 5.519160 4.167109 4.473568 4.101394 24 H 6.301020 5.572120 4.390303 4.930327 4.254052 25 H 8.419315 7.594411 6.205517 6.434053 5.856255 26 H 8.976762 8.158625 6.649692 6.454899 6.430702 27 H 7.652076 6.954033 5.508624 4.951712 5.649884 28 H 5.233340 4.664601 3.336205 2.725532 3.970322 29 C 1.503415 2.515372 3.966556 4.366835 4.981122 30 H 2.162194 3.250838 4.620290 5.143805 5.649943 31 H 2.162155 3.229503 4.596791 4.763170 5.696752 32 H 2.160206 2.663085 4.181462 4.653590 4.887049 33 H 1.089269 2.104147 2.840630 3.079447 4.291106 34 H 2.075153 1.093957 2.209839 2.833053 2.541508 6 7 8 9 10 6 H 0.000000 7 H 1.770116 0.000000 8 H 1.765962 1.770244 0.000000 9 Si 3.841072 3.009225 3.084882 0.000000 10 C 4.572144 3.862789 3.151838 1.892425 0.000000 11 H 5.605232 4.714383 4.169562 2.509759 1.096417 12 H 4.771940 4.454194 3.417007 2.490408 1.095942 13 H 4.276816 3.514579 2.628987 2.521383 1.095986 14 C 5.359426 4.731738 4.861925 1.898566 3.091491 15 H 6.214885 5.353590 5.562774 2.489111 3.365546 16 H 5.451752 4.905943 5.301044 2.523946 4.052953 17 H 5.718588 5.362725 5.171782 2.527332 3.243246 18 C 4.369276 2.873065 3.768002 1.898338 3.107441 19 C 4.710170 3.286585 4.609632 2.880984 4.426906 20 C 5.664012 4.114427 5.609398 4.195629 5.551227 21 C 6.252057 4.537415 5.900115 4.729417 5.680675 22 C 6.007613 4.248319 5.277777 4.212570 4.736642 23 C 5.114240 3.449862 4.198972 2.904272 3.352799 24 H 5.311320 3.773519 4.070140 3.033087 2.815756 25 H 6.760011 5.006413 5.881803 5.059995 5.262175 26 H 7.143307 5.439104 6.854638 5.816479 6.723996 27 H 6.209132 4.803223 6.405962 5.035280 6.529533 28 H 4.594315 3.504520 4.803080 2.994308 4.787892 29 C 5.026969 5.981924 5.071236 4.868818 5.158301 30 H 5.829437 6.637692 5.587466 5.169643 5.149048 31 H 5.647383 6.654480 5.935896 5.555838 6.074380 32 H 4.757390 5.953534 4.879112 5.340392 5.493285 33 H 4.694979 5.037673 4.607968 3.174349 3.979175 34 H 2.415495 3.620246 2.648910 3.786200 4.187059 11 12 13 14 15 11 H 0.000000 12 H 1.769823 0.000000 13 H 1.770662 1.767723 0.000000 14 C 3.260798 3.331645 4.059046 0.000000 15 H 3.173290 3.757654 4.339657 1.096702 0.000000 16 H 4.307713 4.294790 4.938556 1.096516 1.766765 17 H 3.428648 3.119332 4.289860 1.095167 1.767894 18 C 3.354266 4.053969 3.324553 3.051955 3.141654 19 C 4.696414 5.285546 4.678213 3.559231 3.672129 20 C 5.697035 6.497044 5.669682 4.840305 4.769792 21 C 5.673488 6.726860 5.631331 5.571969 5.343951 22 C 4.633241 5.824535 4.578360 5.273015 5.001679 23 C 3.332672 4.435113 3.276369 4.126098 3.968003 24 H 2.660316 3.904321 2.583873 4.348864 4.167354 25 H 5.037992 6.355894 4.974586 6.155079 5.804446 26 H 6.669825 7.782932 6.625972 6.606858 6.323950 27 H 6.706420 7.428032 6.684911 5.485359 5.445810 28 H 5.169304 5.484423 5.165924 3.332064 3.648840 29 C 5.979173 4.392692 5.676516 4.867522 5.866950 30 H 5.841040 4.238213 5.736932 5.013472 5.901080 31 H 6.859812 5.363579 6.651463 5.304866 6.314091 32 H 6.406440 4.723996 5.817311 5.662770 6.675708 33 H 4.657395 3.532153 4.758525 2.736899 3.768484 34 H 5.255854 3.822501 4.258536 4.781174 5.789215 16 17 18 19 20 16 H 0.000000 17 H 1.771433 0.000000 18 C 3.353440 4.020877 0.000000 19 C 3.417201 4.619649 1.408708 0.000000 20 C 4.665270 5.924020 2.447836 1.395192 0.000000 21 C 5.624474 6.630953 2.831290 2.417329 1.396635 22 C 5.595189 6.242974 2.446526 2.782522 2.412807 23 C 4.602074 5.020086 1.406326 2.403106 2.784280 24 H 5.035327 5.076213 2.162843 3.396479 3.871609 25 H 6.569061 7.072243 3.426228 3.869852 3.400158 26 H 6.612327 7.674875 3.918378 3.403672 2.158408 27 H 5.113579 6.565468 3.428167 2.155176 1.087333 28 H 2.883782 4.341424 2.167414 1.089062 2.141048 29 C 5.026307 4.203529 6.658488 7.206208 8.584502 30 H 5.329988 4.175938 7.042974 7.722469 9.114423 31 H 5.262783 4.635700 7.275580 7.654573 9.019478 32 H 5.854729 5.091517 7.067042 7.649522 8.994708 33 H 2.827883 2.182026 4.904279 5.360287 6.750076 34 H 4.990866 4.659425 5.207069 5.780435 7.034748 21 22 23 24 25 21 C 0.000000 22 C 1.395073 0.000000 23 C 2.418496 1.397008 0.000000 24 H 3.394808 2.143301 1.087510 0.000000 25 H 2.156040 1.087347 2.155953 2.461312 0.000000 26 H 1.087088 2.157491 3.405141 4.291022 2.487035 27 H 2.157394 3.399871 3.871598 4.958942 4.301126 28 H 3.394422 3.871369 3.398247 4.310134 4.958715 29 C 9.403371 9.011094 7.705635 7.638486 9.836707 30 H 9.852312 9.350855 7.997305 7.814225 10.119937 31 H 9.952904 9.685111 8.423992 8.456154 10.568147 32 H 9.762109 9.333326 8.041296 7.929805 10.119505 33 H 7.624017 7.328158 6.068109 6.156442 8.222171 34 H 7.723124 7.320173 6.120940 6.101720 8.100107 26 27 28 29 30 26 H 0.000000 27 H 2.487772 0.000000 28 H 4.289794 2.458675 0.000000 29 C 10.469538 9.131842 6.708239 0.000000 30 H 10.933991 9.728400 7.302259 1.098780 0.000000 31 H 11.001405 9.460561 7.023460 1.098945 1.760456 32 H 10.815431 9.557806 7.202107 1.095615 1.774548 33 H 8.687247 7.287283 4.837449 2.205879 2.575887 34 H 8.740603 7.636455 5.475209 2.694587 3.477302 31 32 33 34 31 H 0.000000 32 H 1.774166 0.000000 33 H 2.576430 3.106855 0.000000 34 H 3.453598 2.376545 3.053350 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2645224 0.3033440 0.2979392 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2557048589 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000006 -0.000023 0.000016 Rot= 1.000000 0.000006 0.000004 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.937626940 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001462888 0.000085567 -0.001575286 2 6 -0.002425445 0.000325414 0.002492880 3 6 0.001663697 -0.002425642 -0.001141618 4 1 -0.000695283 0.002022433 0.000220279 5 6 0.000006324 0.000002257 -0.000003768 6 1 0.000008120 0.000004317 -0.000005515 7 1 0.000006367 0.000003348 -0.000004421 8 1 0.000007932 -0.000001354 -0.000004507 9 14 -0.000001949 -0.000000973 0.000001078 10 6 0.000001499 -0.000007714 0.000000913 11 1 -0.000000942 -0.000009844 0.000001992 12 1 0.000001236 -0.000009190 0.000001016 13 1 0.000004055 -0.000008415 -0.000001206 14 6 -0.000006412 -0.000001221 0.000003934 15 1 -0.000008552 -0.000002698 0.000005244 16 1 -0.000007659 0.000002099 0.000004152 17 1 -0.000007259 -0.000003095 0.000004691 18 6 -0.000001186 0.000000130 0.000001852 19 6 -0.000002262 0.000005043 0.000000172 20 6 -0.000002295 0.000007393 -0.000001077 21 6 -0.000001383 0.000004630 0.000000417 22 6 0.000001030 0.000000470 -0.000000291 23 6 -0.000000103 -0.000002098 0.000000216 24 1 0.000002521 -0.000004433 -0.000000350 25 1 0.000001978 -0.000001884 -0.000000783 26 1 -0.000000689 0.000006228 -0.000000654 27 1 -0.000003488 0.000010878 0.000000264 28 1 -0.000004401 0.000007120 0.000000006 29 6 -0.000000052 -0.000002002 0.000000268 30 1 -0.000001113 -0.000005271 0.000001530 31 1 -0.000001791 0.000000511 0.000000996 32 1 0.000003078 -0.000001941 -0.000001459 33 1 -0.000003747 -0.000000448 0.000002247 34 1 0.000005286 0.000000387 -0.000003210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492880 RMS 0.000554930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662212 RMS 0.000200262 Search for a local minimum. Step number 17 out of a maximum of 186 on scan point 58 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.14D-08 DEPred=-1.15D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 4.16D-03 DXMaxT set to 2.61D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 0 0 -1 1 0 Eigenvalues --- 0.00024 0.00108 0.00136 0.00195 0.00254 Eigenvalues --- 0.00316 0.00946 0.01337 0.02005 0.02027 Eigenvalues --- 0.02058 0.02142 0.02185 0.02426 0.02510 Eigenvalues --- 0.02563 0.02640 0.02734 0.02754 0.03058 Eigenvalues --- 0.03197 0.03556 0.03917 0.04031 0.04399 Eigenvalues --- 0.04902 0.05075 0.05194 0.05277 0.05433 Eigenvalues --- 0.06965 0.07100 0.08417 0.08881 0.11490 Eigenvalues --- 0.11714 0.12068 0.12148 0.12462 0.13027 Eigenvalues --- 0.13139 0.13283 0.13434 0.14066 0.14484 Eigenvalues --- 0.14844 0.14890 0.15220 0.15413 0.15894 Eigenvalues --- 0.15977 0.16094 0.16292 0.16366 0.16739 Eigenvalues --- 0.17106 0.18469 0.18767 0.19310 0.19818 Eigenvalues --- 0.19991 0.21504 0.21912 0.22310 0.25076 Eigenvalues --- 0.28287 0.31613 0.32394 0.32816 0.33553 Eigenvalues --- 0.33677 0.33795 0.33820 0.33965 0.33980 Eigenvalues --- 0.34037 0.34117 0.34180 0.34294 0.34371 Eigenvalues --- 0.34574 0.35055 0.35138 0.35146 0.35162 Eigenvalues --- 0.35362 0.35427 0.36429 0.37936 0.41525 Eigenvalues --- 0.41885 0.46222 0.47052 0.50813 0.67740 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.23172589D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.85803 -1.68722 -0.18819 0.01948 -0.00210 Iteration 1 RMS(Cart)= 0.00214785 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52864 0.00000 0.00000 0.00000 0.00000 2.52864 R2 2.84104 0.00000 0.00000 0.00000 0.00000 2.84104 R3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R4 2.87099 0.00000 0.00001 0.00000 0.00001 2.87099 R5 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R6 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 R7 2.92523 0.00000 0.00000 0.00000 0.00000 2.92523 R8 3.63779 0.00000 0.00000 0.00000 -0.00001 3.63778 R9 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 R10 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 R11 2.07314 0.00000 -0.00001 0.00000 -0.00001 2.07313 R12 3.57617 0.00000 0.00000 0.00000 0.00000 3.57616 R13 3.58777 0.00000 0.00001 0.00000 0.00001 3.58778 R14 3.58734 0.00000 0.00001 0.00000 0.00001 3.58735 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R17 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 R18 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R19 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R20 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 R21 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R22 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R23 2.63653 0.00000 0.00000 0.00000 0.00000 2.63653 R24 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R25 2.63926 0.00000 0.00001 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63631 0.00000 0.00000 0.00000 0.00000 2.63630 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63996 0.00000 0.00000 0.00000 0.00000 2.63997 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05510 0.00000 0.00000 0.00000 0.00000 2.05509 R32 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R33 2.07671 0.00000 0.00000 0.00000 0.00000 2.07670 R34 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A1 2.17216 0.00000 0.00000 0.00000 0.00000 2.17216 A2 2.09157 0.00000 0.00000 0.00000 0.00000 2.09158 A3 2.01894 0.00000 0.00000 0.00000 0.00000 2.01893 A4 2.24655 0.00000 0.00001 0.00000 0.00000 2.24655 A5 2.03816 0.00001 0.00000 0.00000 0.00000 2.03817 A6 1.99842 0.00000 -0.00001 0.00000 -0.00001 1.99841 A7 1.88924 0.00001 -0.00004 0.00000 -0.00004 1.88920 A8 1.91205 0.00021 0.00000 0.00000 0.00000 1.91204 A9 2.02474 -0.00018 -0.00004 0.00000 -0.00004 2.02470 A10 1.85003 0.00058 -0.00001 0.00000 -0.00001 1.85002 A11 1.86182 -0.00054 0.00008 0.00000 0.00009 1.86191 A12 1.91721 -0.00002 0.00000 0.00000 0.00001 1.91722 A13 1.93318 0.00000 0.00000 0.00000 0.00000 1.93318 A14 1.95201 0.00000 0.00000 0.00000 0.00000 1.95201 A15 1.94475 0.00000 0.00000 0.00000 0.00000 1.94474 A16 1.87966 0.00000 0.00000 0.00000 0.00000 1.87966 A17 1.86981 0.00000 0.00000 0.00000 0.00001 1.86981 A18 1.88096 0.00000 0.00000 0.00000 0.00000 1.88096 A19 1.91860 0.00000 -0.00002 0.00000 -0.00002 1.91858 A20 1.97449 0.00000 0.00001 0.00000 0.00002 1.97451 A21 1.87332 0.00000 0.00000 0.00000 0.00000 1.87333 A22 1.90713 0.00000 0.00001 0.00000 0.00000 1.90713 A23 1.92191 0.00000 -0.00002 0.00000 -0.00002 1.92189 A24 1.86731 0.00000 0.00002 0.00000 0.00002 1.86733 A25 1.94464 0.00000 0.00004 0.00000 0.00004 1.94468 A26 1.92014 0.00000 0.00001 0.00000 0.00001 1.92015 A27 1.96023 0.00000 -0.00006 0.00000 -0.00006 1.96017 A28 1.87902 0.00000 -0.00004 0.00000 -0.00004 1.87898 A29 1.88026 0.00000 0.00001 0.00000 0.00001 1.88027 A30 1.87631 0.00000 0.00004 0.00000 0.00004 1.87636 A31 1.91070 0.00000 -0.00001 0.00000 -0.00001 1.91068 A32 1.95572 0.00000 -0.00006 0.00000 -0.00006 1.95566 A33 1.96143 0.00000 0.00004 0.00000 0.00004 1.96147 A34 1.87323 0.00000 -0.00001 0.00000 -0.00001 1.87323 A35 1.87665 0.00000 0.00000 0.00000 0.00000 1.87665 A36 1.88236 0.00000 0.00004 0.00000 0.00004 1.88240 A37 2.10256 0.00000 0.00002 0.00001 0.00003 2.10259 A38 2.13459 0.00000 -0.00003 0.00000 -0.00003 2.13456 A39 2.04598 0.00000 0.00001 0.00000 0.00000 2.04598 A40 2.12267 0.00000 0.00000 0.00000 0.00000 2.12268 A41 2.09176 0.00000 -0.00002 0.00000 -0.00002 2.09174 A42 2.06875 0.00000 0.00002 0.00000 0.00002 2.06877 A43 2.09373 0.00000 -0.00001 0.00000 -0.00001 2.09372 A44 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A46 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A47 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 A48 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A49 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A50 2.09555 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09255 0.00000 0.00000 0.00000 0.00000 2.09255 A52 2.12149 0.00000 -0.00001 0.00000 -0.00001 2.12148 A53 2.08990 0.00000 0.00002 0.00000 0.00002 2.08991 A54 2.07180 0.00000 -0.00001 0.00000 -0.00001 2.07179 A55 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A56 1.94472 0.00000 0.00000 0.00000 0.00000 1.94472 A57 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A58 1.85805 0.00000 0.00000 0.00000 0.00000 1.85805 A59 1.88378 0.00000 0.00000 0.00000 0.00000 1.88379 A60 1.88298 0.00000 0.00000 0.00000 0.00000 1.88299 D1 3.12632 -0.00043 0.00001 0.00000 0.00001 3.12633 D2 -0.02723 0.00043 0.00001 0.00000 0.00000 -0.02722 D3 0.02066 -0.00043 0.00001 0.00001 0.00001 0.02067 D4 -3.13289 0.00043 0.00001 0.00000 0.00001 -3.13288 D5 2.14083 0.00000 -0.00002 0.00001 -0.00001 2.14083 D6 -2.06972 0.00000 -0.00003 0.00001 -0.00001 -2.06973 D7 0.03497 0.00000 -0.00002 0.00001 -0.00001 0.03496 D8 -1.03534 0.00000 -0.00002 0.00001 -0.00001 -1.03535 D9 1.03729 0.00000 -0.00002 0.00001 -0.00002 1.03728 D10 -3.14121 0.00000 -0.00002 0.00001 -0.00001 -3.14122 D11 -1.30900 0.00166 0.00000 0.00000 0.00000 -1.30900 D12 2.96438 0.00086 0.00003 0.00001 0.00003 2.96441 D13 0.78197 0.00085 0.00005 0.00001 0.00006 0.78202 D14 1.84433 0.00083 0.00000 0.00001 0.00000 1.84433 D15 -0.16548 0.00002 0.00003 0.00001 0.00004 -0.16544 D16 -2.34789 0.00002 0.00005 0.00001 0.00006 -2.34783 D17 0.96664 0.00017 -0.00003 0.00000 -0.00002 0.96662 D18 3.06358 0.00017 -0.00003 0.00000 -0.00003 3.06355 D19 -1.11303 0.00017 -0.00003 0.00001 -0.00003 -1.11306 D20 -1.06808 -0.00025 0.00002 0.00001 0.00003 -1.06805 D21 1.02885 -0.00025 0.00002 0.00001 0.00002 1.02888 D22 3.13543 -0.00025 0.00001 0.00001 0.00002 3.13546 D23 -3.07326 0.00008 -0.00007 0.00000 -0.00007 -3.07333 D24 -0.97633 0.00008 -0.00008 0.00000 -0.00008 -0.97640 D25 1.13025 0.00008 -0.00008 0.00000 -0.00008 1.13018 D26 1.04821 0.00021 0.00016 -0.00001 0.00015 1.04836 D27 -1.08898 0.00021 0.00016 -0.00001 0.00015 -1.08883 D28 3.13846 0.00021 0.00013 -0.00002 0.00011 3.13857 D29 -3.12921 -0.00030 0.00015 -0.00001 0.00014 -3.12907 D30 1.01679 -0.00030 0.00014 -0.00001 0.00014 1.01692 D31 -1.03896 -0.00030 0.00012 -0.00001 0.00010 -1.03886 D32 -1.13156 0.00009 0.00019 -0.00001 0.00018 -1.13138 D33 3.01444 0.00009 0.00018 -0.00001 0.00017 3.01462 D34 0.95869 0.00009 0.00016 -0.00001 0.00014 0.95884 D35 -3.12124 0.00000 0.00048 0.00002 0.00049 -3.12074 D36 -1.03866 0.00000 0.00046 0.00002 0.00048 -1.03818 D37 1.05059 0.00000 0.00048 0.00002 0.00050 1.05108 D38 -0.94468 0.00000 0.00049 0.00002 0.00051 -0.94417 D39 1.13789 0.00000 0.00047 0.00002 0.00049 1.13839 D40 -3.05604 0.00000 0.00049 0.00002 0.00051 -3.05553 D41 1.10153 0.00000 0.00050 0.00002 0.00052 1.10204 D42 -3.09908 0.00000 0.00048 0.00002 0.00050 -3.09858 D43 -1.00983 0.00000 0.00050 0.00002 0.00052 -1.00932 D44 -2.92215 0.00000 -0.00001 0.00003 0.00002 -2.92213 D45 -0.84598 0.00000 -0.00006 0.00003 -0.00003 -0.84602 D46 1.27697 0.00000 -0.00003 0.00003 0.00000 1.27698 D47 1.21747 0.00000 0.00000 0.00003 0.00003 1.21750 D48 -2.98955 0.00000 -0.00005 0.00003 -0.00003 -2.98958 D49 -0.86659 0.00000 -0.00002 0.00003 0.00001 -0.86658 D50 -0.86290 0.00000 0.00002 0.00003 0.00005 -0.86285 D51 1.21327 0.00000 -0.00004 0.00003 -0.00001 1.21326 D52 -2.94696 0.00000 -0.00001 0.00003 0.00003 -2.94693 D53 1.05898 0.00000 -0.00321 -0.00003 -0.00324 1.05574 D54 -2.09449 0.00000 -0.00347 -0.00002 -0.00349 -2.09798 D55 -3.13608 0.00000 -0.00324 -0.00003 -0.00327 -3.13935 D56 -0.00636 0.00000 -0.00350 -0.00002 -0.00352 -0.00988 D57 -1.06529 0.00000 -0.00324 -0.00003 -0.00327 -1.06856 D58 2.06443 0.00000 -0.00350 -0.00003 -0.00352 2.06091 D59 3.13074 0.00000 -0.00027 0.00001 -0.00026 3.13048 D60 -0.01027 0.00000 -0.00033 0.00000 -0.00033 -0.01059 D61 0.00043 0.00000 -0.00002 0.00000 -0.00002 0.00041 D62 -3.14057 0.00000 -0.00009 0.00000 -0.00009 -3.14066 D63 -3.12865 0.00000 0.00027 -0.00001 0.00027 -3.12838 D64 0.01186 0.00000 0.00029 -0.00001 0.00029 0.01214 D65 0.00143 0.00000 0.00002 0.00000 0.00002 0.00146 D66 -3.14124 0.00000 0.00004 0.00000 0.00004 -3.14120 D67 -0.00174 0.00000 0.00001 0.00000 0.00001 -0.00173 D68 3.14080 0.00000 -0.00002 0.00000 -0.00002 3.14078 D69 3.13927 0.00000 0.00008 0.00000 0.00008 3.13935 D70 -0.00137 0.00000 0.00004 0.00000 0.00005 -0.00133 D71 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D72 -3.14064 0.00000 -0.00002 0.00000 -0.00002 -3.14066 D73 -3.14136 0.00000 0.00003 0.00000 0.00003 -3.14133 D74 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D75 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D76 3.14137 0.00000 -0.00003 0.00000 -0.00003 3.14134 D77 -3.14071 0.00000 0.00002 0.00000 0.00002 -3.14069 D78 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 D79 -0.00199 0.00000 -0.00001 0.00000 -0.00001 -0.00201 D80 3.14067 0.00000 -0.00003 0.00000 -0.00003 3.14064 D81 3.14046 0.00000 0.00002 0.00000 0.00002 3.14049 D82 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.011320 0.001800 NO RMS Displacement 0.002148 0.001200 NO Predicted change in Energy=-9.476485D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3381 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5034 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5193 -DE/DX = 0.0 ! ! R5 R(2,34) 1.094 -DE/DX = 0.0 ! ! R6 R(3,4) 1.103 -DE/DX = 0.0 ! ! R7 R(3,5) 1.548 -DE/DX = 0.0 ! ! R8 R(3,9) 1.925 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0943 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0971 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8924 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8986 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8983 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0959 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0952 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4063 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0891 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.4557 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.8383 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.6766 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.7178 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.7782 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.5008 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2455 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5522 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 116.0089 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 105.999 -DE/DX = 0.0006 ! ! A11 A(4,3,9) 106.6747 -DE/DX = -0.0005 ! ! A12 A(5,3,9) 109.8483 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.763 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.8422 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4257 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.6967 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.132 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7709 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9276 -DE/DX = 0.0 ! ! A20 A(3,9,14) 113.1299 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.3335 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.2703 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1175 -DE/DX = 0.0 ! ! A24 A(14,9,18) 106.9892 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.4198 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0159 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3131 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6599 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7311 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5049 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.475 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.0547 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.3819 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3284 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5241 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.851 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4677 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3032 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2258 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6201 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8491 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5307 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9619 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9758 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0623 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6003 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1768 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2229 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0396 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.066 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8944 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5522 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7422 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7056 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4374 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4242 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4716 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4583 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9329 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8871 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.1252 -DE/DX = -0.0004 ! ! D2 D(29,1,2,34) -1.56 -DE/DX = 0.0004 ! ! D3 D(33,1,2,3) 1.1838 -DE/DX = -0.0004 ! ! D4 D(33,1,2,34) -179.5014 -DE/DX = 0.0004 ! ! D5 D(2,1,29,30) 122.6608 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.5861 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.0035 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.3206 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.4325 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) -179.9778 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -74.9999 -DE/DX = 0.0017 ! ! D12 D(1,2,3,5) 169.8465 -DE/DX = 0.0009 ! ! D13 D(1,2,3,9) 44.8034 -DE/DX = 0.0009 ! ! D14 D(34,2,3,4) 105.6723 -DE/DX = 0.0008 ! ! D15 D(34,2,3,5) -9.4813 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -134.5244 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 55.3846 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 175.5301 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -63.7718 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -61.1964 -DE/DX = -0.0003 ! ! D21 D(4,3,5,7) 58.949 -DE/DX = -0.0003 ! ! D22 D(4,3,5,8) 179.6472 -DE/DX = -0.0003 ! ! D23 D(9,3,5,6) -176.0848 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -55.9394 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.7588 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 60.058 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -62.3938 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) 179.8206 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) -179.2907 -DE/DX = -0.0003 ! ! D30 D(4,3,9,14) 58.2575 -DE/DX = -0.0003 ! ! D31 D(4,3,9,18) -59.5281 -DE/DX = -0.0003 ! ! D32 D(5,3,9,10) -64.8335 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 172.7148 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 54.9291 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -178.8336 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.5108 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.1943 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -54.1263 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 65.1965 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -175.0984 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.1129 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.5642 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.8592 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -167.4271 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -48.4713 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 73.1651 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 69.7557 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -171.2885 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -49.6521 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -49.4405 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 69.5152 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -168.8484 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 60.6748 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -120.0055 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -179.6839 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) -0.3642 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -61.0365 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 118.2832 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.3781 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.5883 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0247 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9417 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.2585 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.6794 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0821 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.98 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0996 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9544 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8672 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0788 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0677 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9456 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) -179.9864 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) 0.0003 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.037 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) 179.9875 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9496 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0008 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1141 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9474 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9353 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00966502 RMS(Int)= 0.00513146 Iteration 2 RMS(Cart)= 0.00011847 RMS(Int)= 0.00513127 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00513127 Iteration 1 RMS(Cart)= 0.00582075 RMS(Int)= 0.00312234 Iteration 2 RMS(Cart)= 0.00352012 RMS(Int)= 0.00347422 Iteration 3 RMS(Cart)= 0.00213384 RMS(Int)= 0.00396940 Iteration 4 RMS(Cart)= 0.00129538 RMS(Int)= 0.00434059 Iteration 5 RMS(Cart)= 0.00078707 RMS(Int)= 0.00458578 Iteration 6 RMS(Cart)= 0.00047849 RMS(Int)= 0.00474093 Iteration 7 RMS(Cart)= 0.00029098 RMS(Int)= 0.00483732 Iteration 8 RMS(Cart)= 0.00017699 RMS(Int)= 0.00489665 Iteration 9 RMS(Cart)= 0.00010767 RMS(Int)= 0.00493300 Iteration 10 RMS(Cart)= 0.00006550 RMS(Int)= 0.00495520 Iteration 11 RMS(Cart)= 0.00003985 RMS(Int)= 0.00496874 Iteration 12 RMS(Cart)= 0.00002425 RMS(Int)= 0.00497699 Iteration 13 RMS(Cart)= 0.00001475 RMS(Int)= 0.00498201 Iteration 14 RMS(Cart)= 0.00000898 RMS(Int)= 0.00498507 Iteration 15 RMS(Cart)= 0.00000546 RMS(Int)= 0.00498693 Iteration 16 RMS(Cart)= 0.00000332 RMS(Int)= 0.00498807 Iteration 17 RMS(Cart)= 0.00000202 RMS(Int)= 0.00498876 Iteration 18 RMS(Cart)= 0.00000123 RMS(Int)= 0.00498918 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00498943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298829 0.736177 0.273223 2 6 0 0.425463 -0.156104 0.958747 3 6 0 1.522785 0.093832 1.979338 4 1 0 2.402658 0.495990 1.449323 5 6 0 1.942978 -1.237699 2.647662 6 1 0 2.251097 -1.972225 1.892019 7 1 0 2.780325 -1.099989 3.338541 8 1 0 1.113497 -1.682440 3.211305 9 14 0 1.112731 1.401516 3.331211 10 6 0 -0.395236 0.845354 4.330213 11 1 0 -0.663549 1.583851 5.094910 12 1 0 -1.259849 0.723499 3.667876 13 1 0 -0.229241 -0.112995 4.835384 14 6 0 0.790184 3.132466 2.621033 15 1 0 0.786470 3.866943 3.435458 16 1 0 1.567378 3.437123 1.910044 17 1 0 -0.176661 3.200551 2.111155 18 6 0 2.630599 1.540211 4.462831 19 6 0 3.875907 1.942524 3.941475 20 6 0 5.003752 2.065135 4.753574 21 6 0 4.913219 1.788091 6.119465 22 6 0 3.691734 1.388283 6.662016 23 6 0 2.568215 1.266122 5.840781 24 1 0 1.627202 0.952036 6.286342 25 1 0 3.612736 1.170455 7.724390 26 1 0 5.789581 1.883317 6.755615 27 1 0 5.952109 2.377073 4.322748 28 1 0 3.972355 2.166403 2.880044 29 6 0 -1.336674 0.379808 -0.754476 30 1 0 -2.317607 0.803662 -0.498376 31 1 0 -1.074352 0.777956 -1.744663 32 1 0 -1.452221 -0.705722 -0.848016 33 1 0 -0.128589 1.801737 0.422211 34 1 0 0.233707 -1.212311 0.748008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338173 0.000000 3 C 2.577152 1.519273 0.000000 4 H 2.956169 2.138970 1.103097 0.000000 5 C 3.815736 2.514981 1.547964 2.157080 0.000000 6 H 4.056854 2.739020 2.192409 2.512177 1.097936 7 H 4.716870 3.478464 2.203190 2.501784 1.094271 8 H 4.059150 2.806619 2.200092 3.084165 1.097054 9 Si 3.433142 2.920120 1.925029 2.454667 2.849912 10 C 4.059604 3.611544 3.125732 4.031103 3.554902 11 H 4.909198 4.617492 4.087419 4.886243 4.554574 12 H 3.528086 3.309586 3.315222 4.288088 3.891688 13 H 4.641039 3.931769 3.356988 4.331647 3.281710 14 C 3.527088 3.702824 3.190888 3.305145 4.519732 15 H 4.580316 4.738073 4.110816 4.233217 5.292967 16 H 3.668381 3.888473 3.344306 3.091961 4.747538 17 H 3.076696 3.599686 3.543613 3.795466 4.947603 18 C 5.175020 4.474228 3.080097 3.197434 3.388871 19 C 5.686806 5.020605 3.578383 3.236317 3.940050 20 C 7.068029 6.347862 4.868218 4.488428 4.971108 21 C 7.902563 7.110053 5.613038 5.457349 5.480069 22 C 7.560853 6.751365 5.320471 5.443351 5.105778 23 C 6.284781 5.518004 4.168683 4.461548 4.105612 24 H 6.317736 5.572739 4.392915 4.919966 4.258480 25 H 8.426673 7.595551 6.207466 6.426170 5.861780 26 H 8.966943 8.157002 6.649859 6.446135 6.435245 27 H 7.626625 6.948187 5.506692 4.938992 5.652046 28 H 5.204236 4.654661 3.332749 2.702072 3.969923 29 C 1.503425 2.515445 3.966362 4.341985 4.994695 30 H 2.162264 3.250968 4.625099 5.115575 5.676028 31 H 2.162186 3.229604 4.591442 4.729763 5.697338 32 H 2.160223 2.663113 4.181373 4.645640 4.902054 33 H 1.089310 2.104279 2.840532 3.027730 4.299092 34 H 2.075000 1.093963 2.209957 2.848593 2.555569 6 7 8 9 10 6 H 0.000000 7 H 1.770115 0.000000 8 H 1.765963 1.770241 0.000000 9 Si 3.840479 3.006401 3.086286 0.000000 10 C 4.570188 3.853824 3.149282 1.892429 0.000000 11 H 5.603512 4.706176 4.168275 2.509791 1.096417 12 H 4.769417 4.444837 3.410246 2.490419 1.095945 13 H 4.274601 3.503167 2.627496 2.521343 1.095986 14 C 5.359440 4.731718 4.861715 1.898573 3.091504 15 H 6.214759 5.353061 5.563528 2.489106 3.365563 16 H 5.452417 4.908893 5.301813 2.523909 4.052943 17 H 5.718360 5.361426 5.168989 2.527370 3.243293 18 C 4.369246 2.873517 3.775367 1.898347 3.107425 19 C 4.708030 3.289486 4.615672 2.881016 4.426914 20 C 5.662675 4.118733 5.617562 4.195659 5.551231 21 C 6.252853 4.541341 5.910995 4.729430 5.680657 22 C 6.010102 4.250605 5.289995 4.212563 4.736601 23 C 5.116657 3.450315 4.210031 2.904256 3.352745 24 H 5.315132 3.772272 4.081692 3.033070 2.815684 25 H 6.763657 5.008343 5.895180 5.059984 5.262125 26 H 7.144274 5.443540 6.866041 5.816494 6.723979 27 H 6.206636 4.808205 6.413043 5.035318 6.529548 28 H 4.589899 3.507203 4.805871 2.994337 4.787903 29 C 5.040644 5.991015 5.097414 4.871992 5.192023 30 H 5.855988 6.658433 5.631600 5.175943 5.197358 31 H 5.643364 6.650126 5.949946 5.562073 6.113090 32 H 4.777696 5.966335 4.900507 5.337168 5.507914 33 H 4.697449 5.038529 4.632636 3.187998 4.032152 34 H 2.440510 3.634383 2.657608 3.778586 4.178726 11 12 13 14 15 11 H 0.000000 12 H 1.769803 0.000000 13 H 1.770668 1.767753 0.000000 14 C 3.260616 3.331912 4.059014 0.000000 15 H 3.173144 3.758015 4.339513 1.096704 0.000000 16 H 4.307555 4.294991 4.938502 1.096519 1.766763 17 H 3.428348 3.119690 4.289963 1.095171 1.767902 18 C 3.354525 4.053956 3.324240 3.051987 3.141654 19 C 4.697416 5.285534 4.677229 3.561070 3.674788 20 C 5.697933 6.497032 5.668788 4.841600 4.771731 21 C 5.673779 6.726843 5.630975 5.571875 5.343742 22 C 4.632770 5.824515 4.578696 5.271690 4.999499 23 C 3.331902 4.435090 3.276971 4.124489 3.965409 24 H 2.658240 3.904312 2.585720 4.346190 4.163059 25 H 5.037031 6.355876 4.975378 6.153092 5.801187 26 H 6.670121 7.782916 6.625614 6.606748 6.323713 27 H 6.707635 7.428021 6.683735 5.487433 5.448929 28 H 5.170745 5.484397 5.164535 3.335653 3.653791 29 C 6.009836 4.436353 5.719773 4.847134 5.850077 30 H 5.884679 4.299179 5.800908 4.981205 5.873162 31 H 6.899129 5.415991 6.693656 5.299010 6.311748 32 H 6.417360 4.740565 5.843632 5.638649 6.653507 33 H 4.708266 3.602317 4.811697 2.729432 3.765908 34 H 5.245869 3.808373 4.257870 4.763924 5.772933 16 17 18 19 20 16 H 0.000000 17 H 1.771464 0.000000 18 C 3.353422 4.020923 0.000000 19 C 3.419042 4.621257 1.408709 0.000000 20 C 4.666549 5.925220 2.447842 1.395196 0.000000 21 C 5.624338 6.630872 2.831295 2.417334 1.396641 22 C 5.593914 6.241725 2.446529 2.782525 2.412814 23 C 4.600611 5.018612 1.406329 2.403111 2.784292 24 H 5.033014 5.073651 2.162857 3.396491 3.871622 25 H 6.567183 7.070306 3.426234 3.869857 3.400165 26 H 6.612176 7.674774 3.918386 3.403680 2.158414 27 H 5.115731 6.567425 3.428176 2.155183 1.087335 28 H 2.887827 4.344535 2.167405 1.089064 2.141063 29 C 4.988022 4.184981 6.656282 7.187840 8.566210 30 H 5.275293 4.139853 7.045625 7.705122 9.098165 31 H 5.235150 4.641353 7.269160 7.628464 8.990399 32 H 5.821343 5.063864 7.065319 7.638153 8.985268 33 H 2.786475 2.193519 4.899809 5.333014 6.720939 34 H 4.974560 4.636802 5.207819 5.780730 7.038433 21 22 23 24 25 21 C 0.000000 22 C 1.395075 0.000000 23 C 2.418504 1.397013 0.000000 24 H 3.394812 2.143300 1.087511 0.000000 25 H 2.156042 1.087349 2.155959 2.461308 0.000000 26 H 1.087091 2.157495 3.405151 4.291026 2.487037 27 H 2.157402 3.399879 3.871612 4.958957 4.301135 28 H 3.394436 3.871374 3.398247 4.310140 4.958723 29 C 9.396568 9.016998 7.715641 7.660622 9.849515 30 H 9.851384 9.366172 8.016860 7.849582 10.144821 31 H 9.935587 9.682992 8.428853 8.475007 10.572882 32 H 9.761338 9.340541 8.049352 7.945443 10.132126 33 H 7.607806 7.328095 6.076227 6.180035 8.229086 34 H 7.729993 7.327791 6.126083 6.107321 8.109582 26 27 28 29 30 26 H 0.000000 27 H 2.487781 0.000000 28 H 4.289814 2.458699 0.000000 29 C 10.461621 9.104593 6.677383 0.000000 30 H 10.932180 9.700879 7.268728 1.098849 0.000000 31 H 10.981354 9.420287 6.984623 1.099002 1.760561 32 H 10.814898 9.542773 7.181473 1.095662 1.774649 33 H 8.668529 7.247074 4.794963 2.205888 2.575934 34 H 8.748828 7.639539 5.471634 2.694142 3.482360 31 32 33 34 31 H 0.000000 32 H 1.774278 0.000000 33 H 2.576420 3.106900 0.000000 34 H 3.447549 2.376190 3.053177 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2600783 0.3033749 0.2983509 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.2872954754 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004150 -0.003819 0.002980 Rot= 1.000000 -0.000077 -0.000304 -0.000332 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.937821540 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001240993 0.000060243 -0.001201200 2 6 0.000121034 -0.000681470 0.000444910 3 6 -0.000608344 0.001003300 0.000559151 4 1 0.000257863 -0.001127190 0.000061947 5 6 0.000884862 0.000842556 -0.001963412 6 1 0.000054509 -0.000165840 0.000028957 7 1 -0.000001974 0.000034941 -0.000070647 8 1 -0.000089608 0.000360083 -0.000181792 9 14 -0.000782830 -0.000380975 0.000871715 10 6 0.000005004 0.000202655 0.000191825 11 1 -0.000098031 -0.000054554 0.000048891 12 1 -0.000006041 0.000015612 -0.000044409 13 1 0.000026689 -0.000002215 0.000003240 14 6 -0.000034891 -0.000034557 -0.000089055 15 1 0.000034675 -0.000046407 0.000025067 16 1 0.000026109 0.000067810 0.000008456 17 1 0.000012471 -0.000091195 0.000019573 18 6 0.000010926 0.000059673 -0.000008144 19 6 -0.000001027 -0.000013290 0.000046382 20 6 0.000010365 0.000007693 -0.000007835 21 6 0.000005112 0.000007574 -0.000009940 22 6 -0.000003001 -0.000008017 -0.000004155 23 6 0.000021059 -0.000018269 0.000010106 24 1 0.000000381 0.000001948 0.000004219 25 1 0.000002137 -0.000000268 -0.000000730 26 1 -0.000002189 0.000007752 -0.000003322 27 1 -0.000002472 0.000009993 0.000002128 28 1 0.000017367 0.000035711 -0.000001412 29 6 -0.000120907 -0.000012370 0.000130224 30 1 0.000000422 -0.000047539 -0.000045324 31 1 0.000014759 0.000004387 0.000046516 32 1 0.000000509 0.000031800 -0.000002437 33 1 -0.000105390 0.000008212 0.000132642 34 1 -0.000890543 -0.000077788 0.000997865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963412 RMS 0.000393133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001628735 RMS 0.000276607 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00024 0.00108 0.00136 0.00195 0.00254 Eigenvalues --- 0.00316 0.00946 0.01337 0.02005 0.02027 Eigenvalues --- 0.02058 0.02142 0.02185 0.02425 0.02510 Eigenvalues --- 0.02561 0.02640 0.02734 0.02753 0.03060 Eigenvalues --- 0.03192 0.03556 0.03917 0.04027 0.04402 Eigenvalues --- 0.04903 0.05076 0.05192 0.05277 0.05432 Eigenvalues --- 0.06965 0.07100 0.08418 0.08881 0.11492 Eigenvalues --- 0.11709 0.12068 0.12146 0.12466 0.13025 Eigenvalues --- 0.13137 0.13280 0.13433 0.14066 0.14483 Eigenvalues --- 0.14850 0.14885 0.15219 0.15414 0.15894 Eigenvalues --- 0.15977 0.16094 0.16290 0.16366 0.16738 Eigenvalues --- 0.17107 0.18464 0.18769 0.19310 0.19816 Eigenvalues --- 0.19988 0.21504 0.21912 0.22310 0.25069 Eigenvalues --- 0.28292 0.31613 0.32394 0.32814 0.33553 Eigenvalues --- 0.33677 0.33795 0.33820 0.33965 0.33980 Eigenvalues --- 0.34037 0.34117 0.34180 0.34293 0.34371 Eigenvalues --- 0.34574 0.35056 0.35138 0.35146 0.35162 Eigenvalues --- 0.35362 0.35427 0.36429 0.37932 0.41525 Eigenvalues --- 0.41885 0.46222 0.47052 0.50813 0.67738 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.59795170D-04 EMin= 2.41509239D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02972886 RMS(Int)= 0.00091150 Iteration 2 RMS(Cart)= 0.00111048 RMS(Int)= 0.00006963 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00006963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006963 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52878 -0.00004 0.00000 -0.00051 -0.00051 2.52827 R2 2.84106 -0.00001 0.00000 -0.00026 -0.00026 2.84081 R3 2.05850 0.00001 0.00000 0.00095 0.00095 2.05944 R4 2.87101 -0.00041 0.00000 -0.00041 -0.00041 2.87060 R5 2.06729 0.00004 0.00000 -0.00056 -0.00056 2.06673 R6 2.08455 -0.00024 0.00000 -0.00076 -0.00076 2.08379 R7 2.92523 -0.00163 0.00000 -0.00066 -0.00066 2.92456 R8 3.63778 0.00073 0.00000 -0.00095 -0.00095 3.63683 R9 2.07480 0.00010 0.00000 0.00004 0.00004 2.07484 R10 2.06787 -0.00004 0.00000 0.00013 0.00013 2.06800 R11 2.07313 -0.00016 0.00000 0.00054 0.00054 2.07367 R12 3.57617 0.00011 0.00000 -0.00022 -0.00022 3.57595 R13 3.58778 -0.00008 0.00000 -0.00188 -0.00188 3.58590 R14 3.58736 0.00008 0.00000 0.00047 0.00047 3.58783 R15 2.07193 0.00003 0.00000 -0.00012 -0.00012 2.07181 R16 2.07104 0.00003 0.00000 0.00055 0.00055 2.07158 R17 2.07111 0.00000 0.00000 0.00023 0.00023 2.07134 R18 2.07247 -0.00001 0.00000 0.00026 0.00026 2.07274 R19 2.07212 0.00004 0.00000 -0.00009 -0.00009 2.07203 R20 2.06957 -0.00003 0.00000 0.00017 0.00017 2.06974 R21 2.66207 0.00003 0.00000 0.00000 0.00000 2.66208 R22 2.65758 0.00002 0.00000 0.00075 0.00075 2.65833 R23 2.63654 0.00000 0.00000 0.00033 0.00033 2.63687 R24 2.05803 0.00001 0.00000 -0.00083 -0.00083 2.05720 R25 2.63927 -0.00002 0.00000 -0.00017 -0.00017 2.63910 R26 2.05477 0.00000 0.00000 -0.00002 -0.00002 2.05474 R27 2.63631 0.00000 0.00000 0.00014 0.00014 2.63645 R28 2.05430 0.00000 0.00000 -0.00003 -0.00003 2.05427 R29 2.63997 0.00000 0.00000 -0.00024 -0.00024 2.63973 R30 2.05479 0.00000 0.00000 0.00011 0.00011 2.05490 R31 2.05510 0.00000 0.00000 0.00022 0.00022 2.05532 R32 2.07652 -0.00003 0.00000 -0.00028 -0.00028 2.07625 R33 2.07681 -0.00004 0.00000 0.00004 0.00004 2.07685 R34 2.07050 -0.00003 0.00000 -0.00017 -0.00017 2.07034 A1 2.17216 -0.00003 0.00000 0.00032 0.00031 2.17247 A2 2.09162 0.00000 0.00000 -0.00165 -0.00165 2.08997 A3 2.01889 0.00003 0.00000 0.00121 0.00121 2.02010 A4 2.24640 -0.00016 0.00000 -0.00537 -0.00579 2.24061 A5 2.03781 0.00011 0.00000 0.00282 0.00240 2.04021 A6 1.99857 0.00005 0.00000 0.00399 0.00357 2.00214 A7 1.88948 0.00016 0.00000 0.00460 0.00414 1.89362 A8 1.92259 -0.00047 0.00000 -0.00816 -0.00821 1.91437 A9 2.01491 0.00003 0.00000 -0.00072 -0.00080 2.01411 A10 1.88023 -0.00094 0.00000 -0.03241 -0.03242 1.84781 A11 1.83348 0.00062 0.00000 0.03452 0.03451 1.86799 A12 1.91660 0.00055 0.00000 0.00131 0.00137 1.91797 A13 1.93318 0.00032 0.00000 0.00053 0.00053 1.93371 A14 1.95201 0.00000 0.00000 -0.00047 -0.00047 1.95154 A15 1.94474 -0.00059 0.00000 0.00019 0.00019 1.94494 A16 1.87966 -0.00008 0.00000 -0.00014 -0.00014 1.87952 A17 1.86981 0.00012 0.00000 0.00031 0.00031 1.87012 A18 1.88096 0.00025 0.00000 -0.00042 -0.00042 1.88054 A19 1.91858 0.00022 0.00000 -0.00110 -0.00110 1.91748 A20 1.97451 -0.00015 0.00000 -0.00077 -0.00077 1.97373 A21 1.87333 -0.00003 0.00000 0.00084 0.00084 1.87416 A22 1.90713 -0.00006 0.00000 -0.00196 -0.00197 1.90516 A23 1.92189 -0.00007 0.00000 0.00119 0.00119 1.92308 A24 1.86733 0.00007 0.00000 0.00201 0.00202 1.86935 A25 1.94468 0.00018 0.00000 -0.00088 -0.00088 1.94379 A26 1.92015 -0.00008 0.00000 -0.00106 -0.00106 1.91908 A27 1.96018 -0.00005 0.00000 0.00218 0.00218 1.96236 A28 1.87898 -0.00005 0.00000 -0.00061 -0.00061 1.87837 A29 1.88027 -0.00006 0.00000 -0.00020 -0.00020 1.88007 A30 1.87636 0.00004 0.00000 0.00054 0.00054 1.87689 A31 1.91068 -0.00007 0.00000 -0.00052 -0.00052 1.91016 A32 1.95567 0.00009 0.00000 0.00105 0.00105 1.95672 A33 1.96147 -0.00011 0.00000 -0.00185 -0.00185 1.95962 A34 1.87323 -0.00002 0.00000 -0.00039 -0.00039 1.87283 A35 1.87665 0.00009 0.00000 0.00049 0.00049 1.87714 A36 1.88240 0.00003 0.00000 0.00127 0.00127 1.88367 A37 2.10259 0.00005 0.00000 -0.00108 -0.00108 2.10150 A38 2.13456 -0.00001 0.00000 0.00169 0.00168 2.13624 A39 2.04598 -0.00004 0.00000 -0.00057 -0.00057 2.04541 A40 2.12268 0.00002 0.00000 0.00030 0.00030 2.12297 A41 2.09174 0.00002 0.00000 -0.00022 -0.00022 2.09153 A42 2.06877 -0.00004 0.00000 -0.00008 -0.00008 2.06868 A43 2.09372 0.00000 0.00000 0.00001 0.00001 2.09374 A44 2.09398 0.00000 0.00000 0.00001 0.00001 2.09398 A45 2.09548 0.00000 0.00000 -0.00002 -0.00002 2.09546 A46 2.08742 0.00000 0.00000 -0.00007 -0.00007 2.08735 A47 2.09748 0.00000 0.00000 0.00007 0.00007 2.09755 A48 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A49 2.09509 0.00001 0.00000 0.00005 0.00005 2.09513 A50 2.09554 0.00000 0.00000 -0.00002 -0.00002 2.09552 A51 2.09255 0.00000 0.00000 -0.00002 -0.00002 2.09253 A52 2.12148 0.00001 0.00000 0.00028 0.00028 2.12176 A53 2.08991 0.00000 0.00000 0.00018 0.00018 2.09009 A54 2.07179 -0.00001 0.00000 -0.00046 -0.00046 2.07133 A55 1.94496 0.00009 0.00000 0.00004 0.00004 1.94500 A56 1.94469 -0.00007 0.00000 0.00035 0.00035 1.94504 A57 1.94551 0.00000 0.00000 -0.00027 -0.00027 1.94523 A58 1.85805 -0.00001 0.00000 -0.00018 -0.00018 1.85787 A59 1.88380 -0.00004 0.00000 -0.00004 -0.00004 1.88375 A60 1.88303 0.00001 0.00000 0.00010 0.00010 1.88313 D1 3.10396 0.00005 0.00000 0.03049 0.03047 3.13443 D2 -0.00486 0.00004 0.00000 -0.02691 -0.02689 -0.03174 D3 -0.00169 -0.00007 0.00000 0.03480 0.03478 0.03309 D4 -3.11051 -0.00007 0.00000 -0.02259 -0.02258 -3.13309 D5 2.14082 -0.00006 0.00000 0.00235 0.00235 2.14317 D6 -2.06974 -0.00005 0.00000 0.00238 0.00238 -2.06736 D7 0.03496 -0.00007 0.00000 0.00257 0.00257 0.03753 D8 -1.03536 0.00006 0.00000 -0.00186 -0.00186 -1.03721 D9 1.03727 0.00006 0.00000 -0.00183 -0.00183 1.03544 D10 -3.14122 0.00004 0.00000 -0.00164 -0.00164 3.14033 D11 -1.22173 0.00009 0.00000 0.00000 0.00000 -1.22174 D12 3.00962 0.00138 0.00000 0.04096 0.04101 3.05063 D13 0.82683 0.00101 0.00000 0.04659 0.04660 0.87343 D14 1.88770 0.00009 0.00000 0.05631 0.05630 1.94399 D15 -0.16413 0.00139 0.00000 0.09727 0.09730 -0.06682 D16 -2.34692 0.00101 0.00000 0.10290 0.10290 -2.24402 D17 0.97601 -0.00030 0.00000 -0.00221 -0.00212 0.97389 D18 3.07294 -0.00018 0.00000 -0.00234 -0.00225 3.07069 D19 -1.10367 -0.00028 0.00000 -0.00307 -0.00298 -1.10664 D20 -1.08153 0.00032 0.00000 0.01574 0.01561 -1.06592 D21 1.01540 0.00044 0.00000 0.01561 0.01548 1.03088 D22 3.12198 0.00034 0.00000 0.01488 0.01475 3.13673 D23 -3.06926 -0.00020 0.00000 -0.00826 -0.00822 -3.07748 D24 -0.97233 -0.00008 0.00000 -0.00839 -0.00835 -0.98069 D25 1.13425 -0.00017 0.00000 -0.00912 -0.00909 1.12516 D26 1.05909 -0.00028 0.00000 -0.00442 -0.00447 1.05461 D27 -1.07810 -0.00026 0.00000 -0.00053 -0.00059 -1.07869 D28 -3.13388 -0.00025 0.00000 -0.00311 -0.00316 -3.13705 D29 3.13882 0.00036 0.00000 0.02489 0.02493 -3.11943 D30 1.00162 0.00038 0.00000 0.02878 0.02882 1.03045 D31 -1.05415 0.00040 0.00000 0.02621 0.02625 -1.02791 D32 -1.12680 -0.00014 0.00000 0.00607 0.00609 -1.12071 D33 3.01920 -0.00012 0.00000 0.00996 0.00998 3.02917 D34 0.96342 -0.00011 0.00000 0.00738 0.00740 0.97081 D35 -3.12074 0.00005 0.00000 0.01236 0.01236 -3.10838 D36 -1.03818 0.00006 0.00000 0.01034 0.01034 -1.02784 D37 1.05109 0.00003 0.00000 0.01172 0.01172 1.06280 D38 -0.94418 -0.00002 0.00000 0.00931 0.00931 -0.93487 D39 1.13838 -0.00002 0.00000 0.00729 0.00729 1.14567 D40 -3.05553 -0.00005 0.00000 0.00866 0.00867 -3.04687 D41 1.10204 -0.00001 0.00000 0.01128 0.01128 1.11333 D42 -3.09858 0.00000 0.00000 0.00926 0.00926 -3.08932 D43 -1.00931 -0.00003 0.00000 0.01064 0.01064 -0.99868 D44 -2.92213 0.00006 0.00000 -0.02158 -0.02158 -2.94371 D45 -0.84602 0.00005 0.00000 -0.02175 -0.02175 -0.86776 D46 1.27698 0.00007 0.00000 -0.02066 -0.02066 1.25631 D47 1.21750 -0.00008 0.00000 -0.01819 -0.01819 1.19931 D48 -2.98958 -0.00009 0.00000 -0.01836 -0.01836 -3.00794 D49 -0.86658 -0.00007 0.00000 -0.01728 -0.01728 -0.88386 D50 -0.86285 -0.00001 0.00000 -0.01969 -0.01969 -0.88254 D51 1.21326 -0.00002 0.00000 -0.01986 -0.01986 1.19340 D52 -2.94693 0.00000 0.00000 -0.01877 -0.01877 -2.96571 D53 1.05574 -0.00011 0.00000 -0.00475 -0.00475 1.05099 D54 -2.09798 -0.00011 0.00000 -0.00095 -0.00095 -2.09893 D55 -3.13935 0.00010 0.00000 -0.00490 -0.00490 3.13894 D56 -0.00988 0.00011 0.00000 -0.00110 -0.00110 -0.01098 D57 -1.06856 0.00003 0.00000 -0.00542 -0.00542 -1.07398 D58 2.06091 0.00004 0.00000 -0.00162 -0.00162 2.05929 D59 3.13048 0.00001 0.00000 0.00269 0.00269 3.13316 D60 -0.01059 0.00002 0.00000 0.00231 0.00231 -0.00829 D61 0.00041 0.00000 0.00000 -0.00094 -0.00094 -0.00053 D62 -3.14066 0.00001 0.00000 -0.00132 -0.00132 3.14120 D63 -3.12838 -0.00001 0.00000 -0.00292 -0.00293 -3.13131 D64 0.01214 -0.00001 0.00000 -0.00297 -0.00297 0.00917 D65 0.00146 0.00000 0.00000 0.00076 0.00076 0.00221 D66 -3.14120 0.00000 0.00000 0.00071 0.00071 -3.14049 D67 -0.00173 0.00000 0.00000 0.00041 0.00041 -0.00132 D68 3.14078 0.00000 0.00000 0.00032 0.00032 3.14110 D69 3.13935 -0.00001 0.00000 0.00079 0.00079 3.14014 D70 -0.00133 -0.00001 0.00000 0.00070 0.00070 -0.00063 D71 0.00118 0.00000 0.00000 0.00033 0.00033 0.00151 D72 -3.14066 0.00000 0.00000 -0.00020 -0.00020 -3.14086 D73 -3.14133 0.00000 0.00000 0.00042 0.00042 -3.14091 D74 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D75 0.00065 0.00000 0.00000 -0.00051 -0.00051 0.00014 D76 3.14134 0.00000 0.00000 -0.00044 -0.00044 3.14090 D77 -3.14069 0.00000 0.00000 0.00002 0.00002 -3.14067 D78 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D79 -0.00201 0.00000 0.00000 -0.00005 -0.00005 -0.00206 D80 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D81 3.14049 0.00000 0.00000 -0.00012 -0.00012 3.14037 D82 -0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00012 Item Value Threshold Converged? Maximum Force 0.001629 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.162243 0.001800 NO RMS Displacement 0.029855 0.001200 NO Predicted change in Energy=-2.393848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266682 0.740352 0.246883 2 6 0 0.428485 -0.153743 0.959150 3 6 0 1.527320 0.100102 1.976821 4 1 0 2.420924 0.464393 1.443248 5 6 0 1.944311 -1.235628 2.637918 6 1 0 2.247407 -1.968443 1.878558 7 1 0 2.784429 -1.103657 3.326661 8 1 0 1.115005 -1.679468 3.203083 9 14 0 1.111770 1.400455 3.333364 10 6 0 -0.394327 0.832692 4.328434 11 1 0 -0.673599 1.572635 5.087698 12 1 0 -1.254624 0.699997 3.662092 13 1 0 -0.222359 -0.121443 4.839805 14 6 0 0.776404 3.129994 2.628360 15 1 0 0.747734 3.858922 3.447451 16 1 0 1.560836 3.451465 1.932967 17 1 0 -0.183116 3.185408 2.103149 18 6 0 2.629034 1.543516 4.465671 19 6 0 3.872899 1.948891 3.943243 20 6 0 5.002040 2.072238 4.753729 21 6 0 4.914469 1.792365 6.119144 22 6 0 3.694740 1.388602 6.662911 23 6 0 2.570110 1.265968 5.843486 24 1 0 1.630706 0.948716 6.290486 25 1 0 3.618088 1.168120 7.724971 26 1 0 5.791736 1.887947 6.753966 27 1 0 5.949022 2.386872 4.321866 28 1 0 3.967274 2.174248 2.882390 29 6 0 -1.336296 0.388533 -0.749123 30 1 0 -2.292214 0.868582 -0.498285 31 1 0 -1.072250 0.730191 -1.759765 32 1 0 -1.503295 -0.693373 -0.792413 33 1 0 -0.042734 1.802318 0.345693 34 1 0 0.170627 -1.207137 0.817802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337904 0.000000 3 C 2.573140 1.519056 0.000000 4 H 2.954771 2.141555 1.102694 0.000000 5 C 3.809204 2.507283 1.547613 2.131776 0.000000 6 H 4.039873 2.728906 2.192500 2.477558 1.097958 7 H 4.711123 3.472452 2.202595 2.477531 1.094340 8 H 4.062475 2.798997 2.200135 3.065711 1.097339 9 Si 3.444158 2.918785 1.924529 2.482466 2.850562 10 C 4.084589 3.605849 3.124020 4.047910 3.550355 11 H 4.928668 4.608674 4.085335 4.907778 4.554252 12 H 3.555462 3.296608 3.307451 4.299817 3.876695 13 H 4.673284 3.934988 3.362609 4.343587 3.283926 14 C 3.531267 3.700032 3.188828 3.348785 4.519154 15 H 4.582373 4.732340 4.110868 4.282431 5.295430 16 H 3.678700 3.902315 3.351818 3.146772 4.755297 17 H 3.070994 3.582279 3.529968 3.823666 4.935331 18 C 5.179615 4.474237 3.080843 3.216031 3.396051 19 C 5.679769 5.018952 3.575833 3.249914 3.945185 20 C 7.060100 6.345962 4.865616 4.495176 4.976780 21 C 7.901551 7.108933 5.612074 5.463083 5.487213 22 C 7.568256 6.751307 5.321408 5.451757 5.113820 23 C 6.296476 5.518956 4.171061 4.475139 4.114033 24 H 6.337872 5.575293 4.397561 4.935051 4.267430 25 H 8.437785 7.595869 6.209122 6.433387 5.870063 26 H 8.964571 8.155542 6.648515 6.449233 6.442146 27 H 7.612588 6.945424 5.502727 4.942655 5.656491 28 H 5.189252 4.652035 3.327990 2.717707 3.972330 29 C 1.503289 2.515295 3.964121 4.350741 4.987216 30 H 2.162059 3.251379 4.615794 5.113374 5.675528 31 H 2.162333 3.228938 4.595308 4.746811 5.683635 32 H 2.159842 2.662883 4.181254 4.662413 4.893588 33 H 1.089810 2.103461 2.832523 3.010695 4.293223 34 H 2.076030 1.093668 2.211971 2.872113 2.541573 6 7 8 9 10 6 H 0.000000 7 H 1.770099 0.000000 8 H 1.766410 1.770256 0.000000 9 Si 3.841303 3.011380 3.082680 0.000000 10 C 4.563661 3.854541 3.139339 1.892313 0.000000 11 H 5.600900 4.713995 4.162578 2.508959 1.096354 12 H 4.750346 4.436173 3.389349 2.489683 1.096234 13 H 4.275527 3.506440 2.625804 2.522982 1.096106 14 C 5.359114 4.737466 4.855500 1.897578 3.088439 15 H 6.218410 5.365622 5.555931 2.487889 3.352387 16 H 5.463492 4.918201 5.304567 2.523769 4.052024 17 H 5.702637 5.357181 5.153834 2.525117 3.245270 18 C 4.378658 2.886003 3.778100 1.898599 3.108829 19 C 4.717060 3.298938 4.617230 2.880377 4.427583 20 C 5.672893 4.128030 5.620396 4.195585 5.553209 21 C 6.264141 4.552139 5.915485 4.730189 5.684271 22 C 6.021176 4.262697 5.295140 4.213996 4.741233 23 C 5.127007 3.463446 4.214814 2.906124 3.357231 24 H 5.324964 3.785178 4.087219 3.036105 2.822033 25 H 6.774757 5.020068 5.900988 5.061800 5.267680 26 H 7.155671 5.453440 6.870738 5.817238 6.727864 27 H 6.216147 4.815483 6.415179 5.034796 6.530972 28 H 4.596467 3.512999 4.805145 2.992665 4.786897 29 C 5.030205 5.984899 5.089738 4.866591 5.183257 30 H 5.857154 6.655242 5.639311 5.152818 5.186567 31 H 5.616061 6.641438 5.934678 5.582039 6.126684 32 H 4.777829 5.959839 4.877690 5.314575 5.457266 33 H 4.670445 5.032267 4.650578 3.228088 4.114124 34 H 2.453122 3.624506 2.608546 3.743440 4.099343 11 12 13 14 15 11 H 0.000000 12 H 1.769587 0.000000 13 H 1.770584 1.768430 0.000000 14 C 3.252110 3.331450 4.057075 0.000000 15 H 3.152413 3.746240 4.327012 1.096844 0.000000 16 H 4.298259 4.299682 4.939146 1.096471 1.766583 17 H 3.427703 3.123412 4.292563 1.095261 1.768403 18 C 3.360826 4.054634 3.323026 3.053664 3.152327 19 C 4.703402 5.284910 4.675601 3.565417 3.696036 20 C 5.707366 6.497735 5.666921 4.846859 4.795594 21 C 5.686710 6.729642 5.629065 5.576594 5.363793 22 C 4.647316 5.828833 4.576856 5.275105 5.012635 23 C 3.344683 4.439300 3.275693 4.126621 3.973090 24 H 2.673162 3.910939 2.585259 4.347294 4.163146 25 H 5.053455 6.361559 4.973548 6.156261 5.811757 26 H 6.684042 7.786019 6.623518 6.611872 6.345056 27 H 6.716293 7.427877 6.681755 5.493284 5.475849 28 H 5.173300 5.481749 5.162819 3.340604 3.677344 29 C 5.992474 4.422951 5.721630 4.835959 5.830781 30 H 5.858227 4.291125 5.810307 4.930143 5.809669 31 H 6.910600 5.425008 6.708348 5.332187 6.341640 32 H 6.356012 4.673963 5.804290 5.613987 6.615660 33 H 4.789297 3.698958 4.891847 2.764830 3.804650 34 H 5.164481 3.709244 4.184457 4.738754 5.736990 16 17 18 19 20 16 H 0.000000 17 H 1.772320 0.000000 18 C 3.346029 4.023122 0.000000 19 C 3.412415 4.622357 1.408710 0.000000 20 C 4.658417 5.928792 2.448200 1.395372 0.000000 21 C 5.614584 6.637331 2.831804 2.417419 1.396552 22 C 5.584024 6.249617 2.446955 2.782492 2.412752 23 C 4.592079 5.025398 1.406725 2.403033 2.784228 24 H 5.025595 5.081981 2.163421 3.396665 3.871669 25 H 6.556924 7.079794 3.426686 3.869883 3.400152 26 H 6.602055 7.681950 3.918879 3.403794 2.158363 27 H 5.108461 6.569893 3.428447 2.155335 1.087324 28 H 2.885071 4.342281 2.166909 1.088624 2.140808 29 C 4.996852 4.157859 6.652210 7.182529 8.561001 30 H 5.237200 4.072277 7.022470 7.674820 9.068550 31 H 5.289115 4.662699 7.288145 7.646178 9.006870 32 H 5.830632 5.017180 7.051756 7.636194 8.984858 33 H 2.794739 2.240826 4.917270 5.319402 6.704729 34 H 4.987870 4.590393 5.188141 5.782363 7.041902 21 22 23 24 25 21 C 0.000000 22 C 1.395151 0.000000 23 C 2.418491 1.396886 0.000000 24 H 3.394731 2.142997 1.087629 0.000000 25 H 2.156146 1.087409 2.155880 2.460807 0.000000 26 H 1.087075 2.157552 3.405100 4.290820 2.487116 27 H 2.157300 3.399827 3.871537 4.958993 4.301131 28 H 3.394052 3.870899 3.397813 4.310058 4.958308 29 C 9.392332 9.013862 7.713130 7.659830 9.847026 30 H 9.827514 9.348624 8.001136 7.841119 10.131304 31 H 9.952197 9.700473 8.447678 8.494720 10.590149 32 H 9.753779 9.323950 8.029121 7.917441 10.111357 33 H 7.609646 7.351675 6.110675 6.234549 8.261814 34 H 7.720446 7.302228 6.093543 6.060512 8.076869 26 27 28 29 30 26 H 0.000000 27 H 2.487725 0.000000 28 H 4.289491 2.458582 0.000000 29 C 10.457219 9.098579 6.671171 0.000000 30 H 10.908002 9.667318 7.232906 1.098702 0.000000 31 H 10.997196 9.435523 7.002265 1.099022 1.760340 32 H 10.808724 9.548863 7.187110 1.095574 1.774432 33 H 8.666853 7.214763 4.759552 2.206968 2.577658 34 H 8.741537 7.654098 5.487333 2.696707 3.479408 31 32 33 34 31 H 0.000000 32 H 1.774290 0.000000 33 H 2.577268 3.107570 0.000000 34 H 3.455696 2.378815 3.053723 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2586886 0.3033567 0.2984327 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1972859550 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.008002 0.006266 -0.005514 Rot= 0.999999 -0.000782 0.000181 -0.000877 Ang= -0.14 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938054326 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001664729 0.000204989 -0.002269681 2 6 -0.002691846 0.000595689 0.003320929 3 6 0.002130267 -0.003198812 -0.001432857 4 1 -0.001026030 0.002616278 0.000240623 5 6 -0.000075566 -0.000201300 0.000074028 6 1 -0.000036145 0.000030069 0.000023453 7 1 -0.000006954 0.000011201 0.000008910 8 1 0.000130691 0.000034684 -0.000078997 9 14 0.000274833 0.000062929 0.000220059 10 6 -0.000121514 -0.000147725 -0.000027419 11 1 -0.000003822 0.000008798 0.000052241 12 1 0.000066393 0.000016766 0.000092461 13 1 0.000019697 0.000075457 -0.000098350 14 6 -0.000224624 0.000099891 -0.000028798 15 1 -0.000012023 -0.000059839 -0.000039010 16 1 0.000003217 -0.000022140 -0.000024332 17 1 0.000100544 -0.000117485 -0.000077140 18 6 0.000097689 -0.000171182 0.000275515 19 6 0.000029385 -0.000026193 0.000313062 20 6 -0.000109205 0.000018469 -0.000064467 21 6 -0.000028344 -0.000033318 0.000009966 22 6 0.000063952 0.000037027 0.000032770 23 6 -0.000197708 0.000030800 -0.000217560 24 1 0.000023801 0.000020369 -0.000067869 25 1 0.000002400 0.000006813 -0.000041599 26 1 0.000006192 0.000010812 0.000004322 27 1 -0.000001607 0.000008791 -0.000013032 28 1 0.000033207 0.000099359 -0.000291346 29 6 0.000025299 0.000101478 -0.000099749 30 1 -0.000063884 0.000005172 0.000021692 31 1 -0.000021008 -0.000024353 0.000036837 32 1 -0.000006565 -0.000026460 -0.000014759 33 1 -0.000017992 -0.000049849 0.000060880 34 1 -0.000027461 -0.000017183 0.000099219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003320929 RMS 0.000715539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155625 RMS 0.000272807 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-04 DEPred=-2.39D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 4.3861D-01 6.0543D-01 Trust test= 9.72D-01 RLast= 2.02D-01 DXMaxT set to 4.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00107 0.00138 0.00194 0.00254 Eigenvalues --- 0.00316 0.00940 0.01339 0.02005 0.02025 Eigenvalues --- 0.02058 0.02142 0.02185 0.02427 0.02510 Eigenvalues --- 0.02560 0.02641 0.02735 0.02753 0.03061 Eigenvalues --- 0.03168 0.03556 0.03947 0.04046 0.04452 Eigenvalues --- 0.04903 0.05097 0.05192 0.05291 0.05430 Eigenvalues --- 0.06964 0.07099 0.08400 0.08902 0.11492 Eigenvalues --- 0.11715 0.12059 0.12140 0.12465 0.13025 Eigenvalues --- 0.13136 0.13281 0.13432 0.14065 0.14486 Eigenvalues --- 0.14840 0.14891 0.15232 0.15426 0.15890 Eigenvalues --- 0.15976 0.16094 0.16305 0.16333 0.16760 Eigenvalues --- 0.17103 0.18458 0.18767 0.19308 0.19814 Eigenvalues --- 0.19994 0.21512 0.21911 0.22312 0.25076 Eigenvalues --- 0.28574 0.31617 0.32391 0.32773 0.33540 Eigenvalues --- 0.33679 0.33795 0.33821 0.33961 0.33980 Eigenvalues --- 0.34033 0.34116 0.34181 0.34289 0.34371 Eigenvalues --- 0.34576 0.35056 0.35138 0.35146 0.35162 Eigenvalues --- 0.35362 0.35427 0.36430 0.37935 0.41534 Eigenvalues --- 0.41889 0.46230 0.47053 0.50816 0.67812 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.28200067D-05 EMin= 2.41811761D-04 Quartic linear search produced a step of 0.01609. Iteration 1 RMS(Cart)= 0.00811970 RMS(Int)= 0.00003937 Iteration 2 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52827 0.00054 -0.00001 0.00072 0.00071 2.52898 R2 2.84081 0.00007 0.00000 0.00012 0.00012 2.84092 R3 2.05944 -0.00005 0.00002 -0.00050 -0.00048 2.05896 R4 2.87060 -0.00008 -0.00001 0.00019 0.00018 2.87078 R5 2.06673 0.00001 -0.00001 0.00001 0.00000 2.06673 R6 2.08379 -0.00009 -0.00001 -0.00025 -0.00027 2.08352 R7 2.92456 0.00013 -0.00001 0.00050 0.00048 2.92505 R8 3.63683 -0.00008 -0.00002 0.00013 0.00011 3.63694 R9 2.07484 -0.00005 0.00000 -0.00020 -0.00020 2.07464 R10 2.06800 0.00000 0.00000 0.00004 0.00004 2.06804 R11 2.07367 -0.00015 0.00001 -0.00049 -0.00048 2.07319 R12 3.57595 0.00005 0.00000 0.00027 0.00027 3.57622 R13 3.58590 0.00000 -0.00003 -0.00026 -0.00029 3.58562 R14 3.58783 -0.00009 0.00001 -0.00080 -0.00080 3.58704 R15 2.07181 0.00005 0.00000 0.00014 0.00013 2.07194 R16 2.07158 -0.00011 0.00001 -0.00043 -0.00042 2.07116 R17 2.07134 -0.00012 0.00000 -0.00029 -0.00029 2.07105 R18 2.07274 -0.00007 0.00000 -0.00026 -0.00026 2.07248 R19 2.07203 0.00002 0.00000 0.00014 0.00014 2.07217 R20 2.06974 -0.00006 0.00000 -0.00043 -0.00043 2.06932 R21 2.66208 -0.00001 0.00000 0.00003 0.00003 2.66210 R22 2.65833 -0.00030 0.00001 -0.00082 -0.00080 2.65752 R23 2.63687 -0.00013 0.00001 -0.00043 -0.00043 2.63644 R24 2.05720 0.00031 -0.00001 0.00096 0.00094 2.05814 R25 2.63910 0.00002 0.00000 0.00014 0.00014 2.63924 R26 2.05474 0.00001 0.00000 0.00002 0.00002 2.05476 R27 2.63645 -0.00001 0.00000 -0.00010 -0.00009 2.63636 R28 2.05427 0.00001 0.00000 0.00003 0.00003 2.05430 R29 2.63973 0.00004 0.00000 0.00020 0.00019 2.63992 R30 2.05490 -0.00004 0.00000 -0.00012 -0.00012 2.05478 R31 2.05532 -0.00005 0.00000 -0.00024 -0.00024 2.05508 R32 2.07625 0.00006 0.00000 0.00023 0.00022 2.07647 R33 2.07685 -0.00005 0.00000 -0.00015 -0.00015 2.07670 R34 2.07034 0.00002 0.00000 0.00010 0.00010 2.07043 A1 2.17247 0.00019 0.00001 0.00064 0.00065 2.17312 A2 2.08997 -0.00014 -0.00003 -0.00049 -0.00052 2.08945 A3 2.02010 -0.00005 0.00002 -0.00015 -0.00013 2.01997 A4 2.24061 -0.00017 -0.00009 0.00053 0.00043 2.24104 A5 2.04021 0.00016 0.00004 0.00000 0.00003 2.04024 A6 2.00214 0.00003 0.00006 -0.00061 -0.00056 2.00158 A7 1.89362 -0.00002 0.00007 -0.00102 -0.00096 1.89265 A8 1.91437 0.00036 -0.00013 -0.00042 -0.00055 1.91382 A9 2.01411 -0.00043 -0.00001 0.00091 0.00090 2.01501 A10 1.84781 0.00075 -0.00052 0.00010 -0.00042 1.84739 A11 1.86799 -0.00065 0.00056 0.00026 0.00082 1.86881 A12 1.91797 0.00008 0.00002 0.00010 0.00012 1.91810 A13 1.93371 -0.00001 0.00001 -0.00009 -0.00008 1.93363 A14 1.95154 -0.00001 -0.00001 -0.00007 -0.00007 1.95147 A15 1.94494 0.00003 0.00000 0.00005 0.00005 1.94499 A16 1.87952 0.00002 0.00000 0.00032 0.00032 1.87984 A17 1.87012 -0.00002 0.00000 -0.00015 -0.00014 1.86998 A18 1.88054 -0.00001 -0.00001 -0.00006 -0.00006 1.88047 A19 1.91748 0.00004 -0.00002 -0.00043 -0.00044 1.91704 A20 1.97373 -0.00024 -0.00001 -0.00215 -0.00216 1.97157 A21 1.87416 0.00012 0.00001 0.00069 0.00071 1.87487 A22 1.90516 0.00007 -0.00003 0.00044 0.00040 1.90557 A23 1.92308 -0.00011 0.00002 -0.00081 -0.00079 1.92229 A24 1.86935 0.00013 0.00003 0.00231 0.00234 1.87169 A25 1.94379 0.00002 -0.00001 0.00055 0.00053 1.94433 A26 1.91908 0.00005 -0.00002 0.00074 0.00072 1.91980 A27 1.96236 -0.00008 0.00004 -0.00127 -0.00123 1.96112 A28 1.87837 -0.00002 -0.00001 0.00008 0.00007 1.87844 A29 1.88007 0.00003 0.00000 0.00004 0.00004 1.88011 A30 1.87689 0.00001 0.00001 -0.00012 -0.00012 1.87678 A31 1.91016 0.00003 -0.00001 0.00147 0.00146 1.91163 A32 1.95672 -0.00003 0.00002 -0.00097 -0.00096 1.95576 A33 1.95962 -0.00011 -0.00003 -0.00109 -0.00112 1.95850 A34 1.87283 0.00002 -0.00001 0.00039 0.00038 1.87322 A35 1.87714 0.00008 0.00001 0.00081 0.00082 1.87796 A36 1.88367 0.00001 0.00002 -0.00050 -0.00048 1.88319 A37 2.10150 0.00005 -0.00002 0.00035 0.00033 2.10184 A38 2.13624 -0.00018 0.00003 -0.00096 -0.00093 2.13531 A39 2.04541 0.00013 -0.00001 0.00061 0.00060 2.04601 A40 2.12297 -0.00004 0.00000 -0.00030 -0.00029 2.12268 A41 2.09153 0.00004 0.00000 0.00028 0.00027 2.09180 A42 2.06868 0.00000 0.00000 0.00002 0.00002 2.06870 A43 2.09374 -0.00002 0.00000 -0.00004 -0.00004 2.09370 A44 2.09398 0.00000 0.00000 0.00003 0.00003 2.09401 A45 2.09546 0.00002 0.00000 0.00001 0.00001 2.09547 A46 2.08735 0.00000 0.00000 0.00011 0.00011 2.08746 A47 2.09755 0.00000 0.00000 -0.00008 -0.00008 2.09747 A48 2.09829 0.00000 0.00000 -0.00003 -0.00003 2.09826 A49 2.09513 -0.00001 0.00000 -0.00007 -0.00007 2.09506 A50 2.09552 0.00001 0.00000 0.00002 0.00002 2.09554 A51 2.09253 0.00000 0.00000 0.00006 0.00006 2.09259 A52 2.12176 -0.00005 0.00000 -0.00030 -0.00029 2.12147 A53 2.09009 -0.00003 0.00000 -0.00032 -0.00032 2.08977 A54 2.07133 0.00008 -0.00001 0.00062 0.00061 2.07195 A55 1.94500 0.00000 0.00000 0.00001 0.00001 1.94501 A56 1.94504 0.00002 0.00001 0.00013 0.00013 1.94518 A57 1.94523 0.00001 0.00000 0.00010 0.00010 1.94534 A58 1.85787 0.00000 0.00000 0.00006 0.00006 1.85793 A59 1.88375 -0.00001 0.00000 -0.00017 -0.00017 1.88358 A60 1.88313 -0.00002 0.00000 -0.00015 -0.00015 1.88299 D1 3.13443 -0.00052 0.00049 0.00208 0.00257 3.13701 D2 -0.03174 0.00051 -0.00043 -0.00165 -0.00209 -0.03383 D3 0.03309 -0.00055 0.00056 0.00192 0.00248 0.03557 D4 -3.13309 0.00048 -0.00036 -0.00181 -0.00218 -3.13527 D5 2.14317 -0.00003 0.00004 -0.00105 -0.00101 2.14216 D6 -2.06736 -0.00001 0.00004 -0.00087 -0.00083 -2.06819 D7 0.03753 -0.00002 0.00004 -0.00090 -0.00086 0.03666 D8 -1.03721 0.00000 -0.00003 -0.00090 -0.00093 -1.03815 D9 1.03544 0.00001 -0.00003 -0.00073 -0.00076 1.03468 D10 3.14033 0.00001 -0.00003 -0.00076 -0.00079 3.13954 D11 -1.22174 0.00216 0.00000 0.00000 0.00000 -1.22173 D12 3.05063 0.00109 0.00066 0.00068 0.00134 3.05197 D13 0.87343 0.00101 0.00075 0.00019 0.00094 0.87437 D14 1.94399 0.00114 0.00091 0.00366 0.00457 1.94856 D15 -0.06682 0.00007 0.00157 0.00434 0.00590 -0.06092 D16 -2.24402 -0.00001 0.00166 0.00385 0.00550 -2.23852 D17 0.97389 0.00025 -0.00003 0.00013 0.00010 0.97399 D18 3.07069 0.00027 -0.00004 0.00043 0.00039 3.07108 D19 -1.10664 0.00027 -0.00005 0.00034 0.00029 -1.10635 D20 -1.06592 -0.00030 0.00025 0.00148 0.00173 -1.06419 D21 1.03088 -0.00029 0.00025 0.00178 0.00203 1.03291 D22 3.13673 -0.00029 0.00024 0.00170 0.00193 3.13866 D23 -3.07748 0.00002 -0.00013 0.00107 0.00094 -3.07654 D24 -0.98069 0.00003 -0.00013 0.00137 0.00124 -0.97945 D25 1.12516 0.00003 -0.00015 0.00129 0.00114 1.12630 D26 1.05461 0.00037 -0.00007 0.00319 0.00312 1.05773 D27 -1.07869 0.00042 -0.00001 0.00444 0.00443 -1.07426 D28 -3.13705 0.00032 -0.00005 0.00239 0.00234 -3.13471 D29 -3.11943 -0.00042 0.00040 0.00267 0.00307 -3.11636 D30 1.03045 -0.00037 0.00046 0.00391 0.00437 1.03482 D31 -1.02791 -0.00047 0.00042 0.00187 0.00229 -1.02562 D32 -1.12071 0.00015 0.00010 0.00298 0.00307 -1.11764 D33 3.02917 0.00020 0.00016 0.00422 0.00438 3.03355 D34 0.97081 0.00010 0.00012 0.00217 0.00229 0.97311 D35 -3.10838 0.00008 0.00020 -0.01607 -0.01587 -3.12425 D36 -1.02784 0.00010 0.00017 -0.01514 -0.01497 -1.04281 D37 1.06280 0.00009 0.00019 -0.01562 -0.01543 1.04737 D38 -0.93487 -0.00015 0.00015 -0.01876 -0.01861 -0.95347 D39 1.14567 -0.00013 0.00012 -0.01783 -0.01771 1.12796 D40 -3.04687 -0.00014 0.00014 -0.01831 -0.01817 -3.06504 D41 1.11333 -0.00002 0.00018 -0.01617 -0.01599 1.09734 D42 -3.08932 0.00001 0.00015 -0.01523 -0.01509 -3.10441 D43 -0.99868 0.00000 0.00017 -0.01572 -0.01555 -1.01422 D44 -2.94371 -0.00007 -0.00035 -0.01523 -0.01558 -2.95928 D45 -0.86776 -0.00004 -0.00035 -0.01438 -0.01473 -0.88250 D46 1.25631 -0.00013 -0.00033 -0.01654 -0.01687 1.23944 D47 1.19931 -0.00001 -0.00029 -0.01353 -0.01382 1.18549 D48 -3.00794 0.00003 -0.00030 -0.01268 -0.01298 -3.02091 D49 -0.88386 -0.00006 -0.00028 -0.01484 -0.01512 -0.89898 D50 -0.88254 0.00002 -0.00032 -0.01412 -0.01444 -0.89698 D51 1.19340 0.00005 -0.00032 -0.01328 -0.01360 1.17981 D52 -2.96571 -0.00004 -0.00030 -0.01544 -0.01574 -2.98144 D53 1.05099 -0.00005 -0.00008 0.00816 0.00809 1.05907 D54 -2.09893 -0.00008 -0.00002 0.00817 0.00815 -2.09078 D55 3.13894 0.00000 -0.00008 0.00760 0.00752 -3.13672 D56 -0.01098 -0.00003 -0.00002 0.00761 0.00759 -0.00339 D57 -1.07398 0.00010 -0.00009 0.00904 0.00895 -1.06503 D58 2.05929 0.00007 -0.00003 0.00904 0.00901 2.06831 D59 3.13316 -0.00001 0.00004 0.00061 0.00065 3.13382 D60 -0.00829 0.00000 0.00004 0.00115 0.00119 -0.00710 D61 -0.00053 0.00002 -0.00002 0.00061 0.00060 0.00007 D62 3.14120 0.00003 -0.00002 0.00116 0.00113 -3.14085 D63 -3.13131 0.00001 -0.00005 -0.00055 -0.00060 -3.13191 D64 0.00917 0.00001 -0.00005 -0.00063 -0.00067 0.00850 D65 0.00221 -0.00002 0.00001 -0.00055 -0.00054 0.00168 D66 -3.14049 -0.00002 0.00001 -0.00062 -0.00061 -3.14111 D67 -0.00132 0.00000 0.00001 -0.00013 -0.00012 -0.00144 D68 3.14110 -0.00001 0.00001 -0.00022 -0.00021 3.14089 D69 3.14014 -0.00001 0.00001 -0.00067 -0.00065 3.13949 D70 -0.00063 -0.00001 0.00001 -0.00075 -0.00074 -0.00137 D71 0.00151 -0.00001 0.00001 -0.00044 -0.00043 0.00108 D72 -3.14086 0.00000 0.00000 -0.00004 -0.00005 -3.14091 D73 -3.14091 -0.00001 0.00001 -0.00035 -0.00035 -3.14125 D74 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D75 0.00014 0.00001 -0.00001 0.00050 0.00049 0.00064 D76 3.14090 0.00001 -0.00001 0.00048 0.00047 3.14137 D77 -3.14067 0.00000 0.00000 0.00011 0.00011 -3.14057 D78 0.00008 0.00000 0.00000 0.00009 0.00009 0.00017 D79 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D80 3.14064 0.00000 0.00000 0.00008 0.00008 3.14072 D81 3.14037 0.00000 0.00000 0.00003 0.00002 3.14039 D82 -0.00012 0.00001 0.00000 0.00010 0.00010 -0.00002 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.033458 0.001800 NO RMS Displacement 0.008120 0.001200 NO Predicted change in Energy=-6.518095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263910 0.740397 0.244549 2 6 0 0.428181 -0.154173 0.959916 3 6 0 1.526179 0.098460 1.978935 4 1 0 2.420976 0.459259 1.445282 5 6 0 1.939313 -1.238156 2.641263 6 1 0 2.241900 -1.971785 1.882638 7 1 0 2.778506 -1.107637 3.331444 8 1 0 1.108351 -1.680010 3.205060 9 14 0 1.113003 1.400934 3.334252 10 6 0 -0.392158 0.834475 4.331752 11 1 0 -0.661125 1.567670 5.101317 12 1 0 -1.257465 0.715668 3.669658 13 1 0 -0.223969 -0.126612 4.830892 14 6 0 0.775890 3.127551 2.623355 15 1 0 0.732301 3.858177 3.440088 16 1 0 1.567066 3.451902 1.936884 17 1 0 -0.176737 3.175034 2.085443 18 6 0 2.630361 1.544790 4.465626 19 6 0 3.872212 1.958011 3.944509 20 6 0 5.001105 2.081119 4.754989 21 6 0 4.915239 1.793255 6.118926 22 6 0 3.697295 1.382307 6.661184 23 6 0 2.572665 1.259882 5.841554 24 1 0 1.634400 0.937094 6.286669 25 1 0 3.621978 1.156050 7.722057 26 1 0 5.792500 1.888608 6.753812 27 1 0 5.946701 2.401703 4.324442 28 1 0 3.965056 2.190351 2.884516 29 6 0 -1.335202 0.390212 -0.750319 30 1 0 -2.289400 0.874294 -0.500173 31 1 0 -1.070379 0.728451 -1.761824 32 1 0 -1.506295 -0.691204 -0.791127 33 1 0 -0.035623 1.801470 0.340155 34 1 0 0.164962 -1.206917 0.823688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338280 0.000000 3 C 2.573829 1.519152 0.000000 4 H 2.954557 2.140820 1.102553 0.000000 5 C 3.809606 2.507084 1.547869 2.131570 0.000000 6 H 4.039597 2.728499 2.192588 2.476555 1.097854 7 H 4.711734 3.472357 2.202786 2.478023 1.094362 8 H 4.062769 2.798479 2.200209 3.065335 1.097087 9 Si 3.446514 2.919727 1.924587 2.483094 2.850933 10 C 4.090297 3.608276 3.123697 4.047990 3.548142 11 H 4.942707 4.615466 4.085602 4.908616 4.548275 12 H 3.566389 3.307677 3.314840 4.306335 3.885153 13 H 4.667745 3.925623 3.353705 4.336051 3.272583 14 C 3.526812 3.695625 3.186472 3.348723 4.518105 15 H 4.574326 4.726806 4.111044 4.287600 5.297887 16 H 3.683575 3.905803 3.353955 3.150673 4.757243 17 H 3.053514 3.566000 3.518036 3.812263 4.925733 18 C 5.180863 4.475051 3.081351 3.216318 3.398623 19 C 5.681530 5.022993 3.581240 3.255530 3.956011 20 C 7.061301 6.349074 4.869550 4.499073 4.985979 21 C 7.901923 7.109258 5.612270 5.462951 5.489965 22 C 7.568117 6.749247 5.318407 5.448545 5.110488 23 C 6.296227 5.516226 4.166996 4.471153 4.108915 24 H 6.336362 5.569571 4.389942 4.928089 4.256016 25 H 8.437180 7.592337 6.204379 6.428517 5.863280 26 H 8.964875 8.155864 6.648727 6.449086 6.444902 27 H 7.614272 6.950295 5.508842 4.949079 5.669287 28 H 5.191911 4.659438 3.338293 2.729882 3.989670 29 C 1.503350 2.516104 3.965029 4.351357 4.987672 30 H 2.162210 3.251900 4.615902 5.113188 5.675658 31 H 2.162422 3.229950 4.596987 4.748426 5.684450 32 H 2.160006 2.663973 4.182429 4.663534 4.894147 33 H 1.089556 2.103273 2.832856 3.009604 4.293577 34 H 2.076382 1.093669 2.211678 2.872651 2.540252 6 7 8 9 10 6 H 0.000000 7 H 1.770236 0.000000 8 H 1.766031 1.770028 0.000000 9 Si 3.841461 3.011118 3.083655 0.000000 10 C 4.561964 3.850392 3.137451 1.892456 0.000000 11 H 5.595998 4.703273 4.156232 2.509551 1.096425 12 H 4.760399 4.441609 3.398855 2.490221 1.096011 13 H 4.263494 3.496514 2.613705 2.522067 1.095955 14 C 5.357338 4.738003 4.854025 1.897426 3.088875 15 H 6.220370 5.371970 5.555913 2.488811 3.346975 16 H 5.465777 4.919529 5.306148 2.522951 4.052761 17 H 5.690402 5.350443 5.145527 2.523962 3.251234 18 C 4.380529 2.888544 3.782179 1.898178 3.107747 19 C 4.727845 3.312135 4.628272 2.880275 4.426865 20 C 5.682397 4.139395 5.630444 4.195055 5.551624 21 C 6.266450 4.555310 5.920015 4.729199 5.681699 22 C 6.016860 4.258070 5.293884 4.212765 4.738142 23 C 5.121141 3.456612 4.211683 2.904663 3.354197 24 H 5.312827 3.771374 4.077042 3.033772 2.817652 25 H 6.766593 5.011308 5.896170 5.060411 5.264111 26 H 7.158054 5.456579 6.875313 5.816263 6.725144 27 H 6.230197 4.831042 6.428299 5.034546 6.529731 28 H 4.614802 3.533322 4.821121 2.993267 4.787296 29 C 5.030621 5.985560 5.089381 4.868161 5.187886 30 H 5.857528 6.655299 5.638966 5.153301 5.191206 31 H 5.616455 6.642779 5.934433 5.584745 6.132120 32 H 4.778899 5.960581 4.876846 5.315686 5.460119 33 H 4.669456 5.032895 4.651566 3.231778 4.122505 34 H 2.453583 3.623439 2.604752 3.742004 4.096850 11 12 13 14 15 11 H 0.000000 12 H 1.769513 0.000000 13 H 1.770544 1.768054 0.000000 14 C 3.261676 3.323621 4.057402 0.000000 15 H 3.154004 3.726558 4.327509 1.096708 0.000000 16 H 4.304509 4.297378 4.938507 1.096543 1.766781 17 H 3.451629 3.118683 4.294250 1.095035 1.768643 18 C 3.352388 4.054159 3.327794 3.055840 3.163245 19 C 4.694860 5.285124 4.680815 3.563773 3.704607 20 C 5.696000 6.497083 5.672851 4.846785 4.807243 21 C 5.672939 6.727732 5.635280 5.579746 5.379316 22 C 4.632857 5.826086 4.582916 5.280582 5.029571 23 C 3.331678 4.436574 3.281000 4.131995 3.988121 24 H 2.659345 3.906489 2.589265 4.353735 4.177264 25 H 5.038122 6.358053 4.979495 6.163099 5.829835 26 H 6.669559 7.783945 6.629981 6.615288 6.361257 27 H 6.705409 7.427749 6.687753 5.491615 5.485742 28 H 5.167541 5.483234 5.167652 3.334265 3.679811 29 C 6.006866 4.432625 5.714182 4.830261 5.819009 30 H 5.874414 4.298551 5.804143 4.922357 5.793090 31 H 6.926362 5.434718 6.701601 5.328619 6.332829 32 H 6.366924 4.683995 5.793982 5.608025 6.603890 33 H 4.807763 3.709104 4.890777 2.762254 3.798597 34 H 5.165158 3.717415 4.168454 4.732826 5.729101 16 17 18 19 20 16 H 0.000000 17 H 1.771885 0.000000 18 C 3.340989 4.025266 0.000000 19 C 3.402346 4.618577 1.408725 0.000000 20 C 4.649019 5.927324 2.447816 1.395146 0.000000 21 C 5.608105 6.641273 2.831219 2.417259 1.396626 22 C 5.580332 6.257747 2.446471 2.782509 2.412849 23 C 4.589403 5.033426 1.406300 2.403120 2.784309 24 H 5.024880 5.093024 2.162738 3.396438 3.871633 25 H 6.554527 7.090694 3.426188 3.869836 3.400182 26 H 6.595527 7.686375 3.918307 3.403603 2.158394 27 H 5.097504 6.565642 3.428169 2.155161 1.087334 28 H 2.870517 4.331578 2.167503 1.089122 2.141028 29 C 5.001817 4.139907 6.653182 7.184467 8.562498 30 H 5.239813 4.054893 7.022306 7.674314 9.067779 31 H 5.296578 4.646055 7.289926 7.648742 9.008966 32 H 5.835488 4.999017 7.053017 7.640217 8.988405 33 H 2.800372 2.225449 4.918625 5.318557 6.703551 34 H 4.990961 4.572775 5.187851 5.787918 7.046601 21 22 23 24 25 21 C 0.000000 22 C 1.395102 0.000000 23 C 2.418486 1.396988 0.000000 24 H 3.394857 2.143365 1.087502 0.000000 25 H 2.156057 1.087344 2.155953 2.461452 0.000000 26 H 1.087088 2.157500 3.405122 4.291084 2.487028 27 H 2.157382 3.399906 3.871628 4.958968 4.301137 28 H 3.394399 3.871415 3.398323 4.310135 4.958759 29 C 9.392714 9.013360 7.712363 7.657469 9.845878 30 H 9.826687 9.347921 8.000366 7.839731 10.130590 31 H 9.953273 9.700789 8.447812 8.493386 10.589856 32 H 9.754869 9.322754 8.027272 7.912681 10.108701 33 H 7.609553 7.352944 6.112436 6.236759 8.263601 34 H 7.720473 7.297795 6.087783 6.049809 8.069825 26 27 28 29 30 26 H 0.000000 27 H 2.487747 0.000000 28 H 4.289762 2.458653 0.000000 29 C 10.457597 9.100847 6.674224 0.000000 30 H 10.907165 9.666605 7.232312 1.098819 0.000000 31 H 10.998233 9.438316 7.005799 1.098945 1.760411 32 H 10.809901 9.554175 7.193705 1.095627 1.774456 33 H 8.666581 7.212699 4.757146 2.206737 2.577851 34 H 8.741730 7.661979 5.498104 2.697927 3.479647 31 32 33 34 31 H 0.000000 32 H 1.774175 0.000000 33 H 2.576898 3.107426 0.000000 34 H 3.457830 2.380481 3.053593 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2584397 0.3031554 0.2985470 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1755317528 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000648 0.000220 0.000251 Rot= 1.000000 -0.000031 -0.000033 -0.000096 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938060652 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001913406 -0.000148133 -0.002118501 2 6 -0.003226561 0.000819709 0.003399068 3 6 0.002196642 -0.003436822 -0.001579903 4 1 -0.000917938 0.002736538 0.000304127 5 6 0.000000834 -0.000014957 0.000017481 6 1 0.000012765 0.000001086 -0.000004640 7 1 0.000010956 0.000001989 -0.000005468 8 1 0.000000928 -0.000013514 0.000002723 9 14 0.000016722 0.000015864 0.000004356 10 6 -0.000002039 -0.000036238 0.000002852 11 1 -0.000001159 -0.000000660 -0.000015079 12 1 -0.000016375 -0.000013127 -0.000007825 13 1 0.000003961 -0.000001561 0.000008733 14 6 -0.000001516 0.000025888 -0.000018021 15 1 -0.000010468 -0.000002881 0.000013293 16 1 -0.000017122 -0.000000993 0.000011608 17 1 -0.000015398 -0.000028424 0.000005438 18 6 0.000038462 -0.000019554 -0.000048650 19 6 -0.000011908 0.000033153 -0.000027802 20 6 0.000013983 0.000009706 0.000006033 21 6 -0.000012580 -0.000004925 0.000015077 22 6 0.000020143 0.000007790 0.000005950 23 6 -0.000020067 0.000017632 0.000004132 24 1 -0.000000598 -0.000015113 0.000022831 25 1 0.000001283 -0.000003425 0.000000599 26 1 -0.000002650 0.000010289 0.000000792 27 1 -0.000004322 0.000013140 0.000000743 28 1 -0.000013581 -0.000003623 0.000027767 29 6 0.000005808 0.000007690 -0.000025270 30 1 0.000009380 -0.000011062 0.000014510 31 1 -0.000005338 0.000001850 0.000002129 32 1 0.000001910 -0.000002485 -0.000000248 33 1 0.000022128 0.000066078 -0.000005871 34 1 0.000010311 -0.000010907 -0.000012964 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436822 RMS 0.000756589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254609 RMS 0.000272014 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.33D-06 DEPred=-6.52D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 7.3766D-01 2.1380D-01 Trust test= 9.71D-01 RLast= 7.13D-02 DXMaxT set to 4.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00024 0.00118 0.00147 0.00180 0.00253 Eigenvalues --- 0.00314 0.00925 0.01338 0.02009 0.02026 Eigenvalues --- 0.02057 0.02142 0.02185 0.02431 0.02500 Eigenvalues --- 0.02538 0.02641 0.02716 0.02737 0.03063 Eigenvalues --- 0.03222 0.03560 0.03931 0.04047 0.04427 Eigenvalues --- 0.04901 0.05079 0.05193 0.05280 0.05431 Eigenvalues --- 0.06969 0.07099 0.08491 0.08874 0.11483 Eigenvalues --- 0.11684 0.12063 0.12150 0.12469 0.13022 Eigenvalues --- 0.13160 0.13290 0.13428 0.14059 0.14486 Eigenvalues --- 0.14834 0.14890 0.15222 0.15386 0.15890 Eigenvalues --- 0.15978 0.16091 0.16316 0.16357 0.16750 Eigenvalues --- 0.17100 0.18434 0.18767 0.19314 0.19799 Eigenvalues --- 0.20001 0.21525 0.21910 0.22316 0.24846 Eigenvalues --- 0.28293 0.31632 0.32413 0.32737 0.33521 Eigenvalues --- 0.33678 0.33794 0.33819 0.33959 0.33980 Eigenvalues --- 0.34031 0.34122 0.34184 0.34289 0.34371 Eigenvalues --- 0.34578 0.35044 0.35137 0.35146 0.35163 Eigenvalues --- 0.35362 0.35427 0.36596 0.37561 0.41553 Eigenvalues --- 0.41921 0.46340 0.47048 0.50856 0.67203 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.37060109D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97204 0.02796 Iteration 1 RMS(Cart)= 0.00509188 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52898 0.00009 -0.00002 0.00029 0.00027 2.52925 R2 2.84092 0.00000 0.00000 0.00002 0.00002 2.84094 R3 2.05896 0.00007 0.00001 0.00011 0.00012 2.05908 R4 2.87078 -0.00004 -0.00001 -0.00010 -0.00010 2.87068 R5 2.06673 0.00001 0.00000 0.00003 0.00003 2.06677 R6 2.08352 0.00000 0.00001 -0.00002 -0.00001 2.08351 R7 2.92505 0.00004 -0.00001 0.00024 0.00023 2.92528 R8 3.63694 -0.00001 0.00000 -0.00009 -0.00009 3.63685 R9 2.07464 0.00000 0.00001 -0.00001 0.00000 2.07464 R10 2.06804 0.00000 0.00000 0.00004 0.00004 2.06808 R11 2.07319 0.00001 0.00001 -0.00001 0.00001 2.07320 R12 3.57622 0.00001 -0.00001 0.00015 0.00014 3.57636 R13 3.58562 0.00000 0.00001 0.00002 0.00003 3.58565 R14 3.58704 0.00002 0.00002 0.00005 0.00007 3.58711 R15 2.07194 -0.00001 0.00000 -0.00001 -0.00001 2.07193 R16 2.07116 0.00002 0.00001 0.00006 0.00007 2.07123 R17 2.07105 0.00000 0.00001 -0.00006 -0.00005 2.07100 R18 2.07248 0.00001 0.00001 -0.00001 -0.00001 2.07247 R19 2.07217 -0.00001 0.00000 -0.00004 -0.00004 2.07212 R20 2.06932 0.00001 0.00001 -0.00002 -0.00001 2.06931 R21 2.66210 0.00000 0.00000 -0.00002 -0.00002 2.66208 R22 2.65752 0.00004 0.00002 0.00006 0.00008 2.65760 R23 2.63644 0.00002 0.00001 0.00003 0.00004 2.63649 R24 2.05814 -0.00003 -0.00003 -0.00002 -0.00004 2.05810 R25 2.63924 0.00001 0.00000 0.00002 0.00001 2.63925 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63636 -0.00001 0.00000 -0.00003 -0.00003 2.63634 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63992 0.00001 -0.00001 0.00003 0.00002 2.63995 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05508 0.00001 0.00001 0.00002 0.00003 2.05511 R32 2.07647 -0.00001 -0.00001 0.00000 0.00000 2.07646 R33 2.07670 0.00000 0.00000 -0.00003 -0.00003 2.07668 R34 2.07043 0.00000 0.00000 0.00001 0.00000 2.07044 A1 2.17312 0.00002 -0.00002 0.00013 0.00012 2.17324 A2 2.08945 -0.00001 0.00001 -0.00004 -0.00002 2.08943 A3 2.01997 -0.00001 0.00000 -0.00011 -0.00010 2.01987 A4 2.24104 -0.00005 -0.00001 -0.00009 -0.00010 2.24094 A5 2.04024 0.00005 0.00000 0.00001 0.00001 2.04025 A6 2.00158 0.00002 0.00002 0.00006 0.00008 2.00165 A7 1.89265 0.00002 0.00003 -0.00004 -0.00001 1.89264 A8 1.91382 0.00032 0.00002 0.00004 0.00006 1.91387 A9 2.01501 -0.00031 -0.00003 0.00006 0.00004 2.01505 A10 1.84739 0.00077 0.00001 -0.00018 -0.00017 1.84722 A11 1.86881 -0.00071 -0.00002 0.00059 0.00057 1.86937 A12 1.91810 -0.00001 0.00000 -0.00048 -0.00049 1.91761 A13 1.93363 0.00000 0.00000 -0.00003 -0.00003 1.93359 A14 1.95147 0.00000 0.00000 -0.00001 -0.00001 1.95146 A15 1.94499 0.00001 0.00000 0.00006 0.00005 1.94504 A16 1.87984 0.00000 -0.00001 -0.00007 -0.00008 1.87976 A17 1.86998 0.00000 0.00000 0.00001 0.00002 1.86999 A18 1.88047 0.00000 0.00000 0.00005 0.00005 1.88052 A19 1.91704 -0.00002 0.00001 -0.00055 -0.00054 1.91650 A20 1.97157 0.00000 0.00006 0.00049 0.00055 1.97212 A21 1.87487 0.00002 -0.00002 0.00010 0.00008 1.87495 A22 1.90557 0.00000 -0.00001 -0.00069 -0.00071 1.90486 A23 1.92229 0.00001 0.00002 0.00029 0.00031 1.92260 A24 1.87169 0.00000 -0.00007 0.00042 0.00035 1.87204 A25 1.94433 -0.00002 -0.00001 -0.00015 -0.00016 1.94417 A26 1.91980 0.00001 -0.00002 -0.00016 -0.00018 1.91962 A27 1.96112 0.00001 0.00003 0.00030 0.00033 1.96146 A28 1.87844 0.00000 0.00000 -0.00013 -0.00013 1.87831 A29 1.88011 0.00000 0.00000 0.00005 0.00005 1.88015 A30 1.87678 0.00000 0.00000 0.00008 0.00009 1.87686 A31 1.91163 0.00000 -0.00004 -0.00005 -0.00009 1.91154 A32 1.95576 0.00001 0.00003 0.00041 0.00043 1.95620 A33 1.95850 -0.00004 0.00003 -0.00076 -0.00073 1.95778 A34 1.87322 0.00000 -0.00001 0.00014 0.00013 1.87335 A35 1.87796 0.00002 -0.00002 0.00013 0.00010 1.87807 A36 1.88319 0.00001 0.00001 0.00017 0.00018 1.88337 A37 2.10184 0.00001 -0.00001 0.00008 0.00007 2.10190 A38 2.13531 0.00000 0.00003 -0.00007 -0.00004 2.13527 A39 2.04601 -0.00001 -0.00002 -0.00001 -0.00003 2.04598 A40 2.12268 0.00000 0.00001 0.00001 0.00002 2.12270 A41 2.09180 -0.00001 -0.00001 -0.00006 -0.00007 2.09174 A42 2.06870 0.00001 0.00000 0.00004 0.00004 2.06875 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09401 0.00000 0.00000 0.00001 0.00001 2.09402 A45 2.09547 0.00000 0.00000 -0.00001 -0.00001 2.09547 A46 2.08746 0.00000 0.00000 0.00000 -0.00001 2.08745 A47 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09506 0.00000 0.00000 0.00002 0.00002 2.09508 A50 2.09554 0.00000 0.00000 -0.00002 -0.00002 2.09552 A51 2.09259 0.00000 0.00000 0.00000 0.00000 2.09258 A52 2.12147 0.00000 0.00001 -0.00001 -0.00001 2.12146 A53 2.08977 0.00002 0.00001 0.00011 0.00012 2.08990 A54 2.07195 -0.00002 -0.00002 -0.00010 -0.00012 2.07183 A55 1.94501 -0.00002 0.00000 -0.00018 -0.00018 1.94483 A56 1.94518 0.00001 0.00000 0.00008 0.00008 1.94525 A57 1.94534 0.00000 0.00000 0.00004 0.00004 1.94538 A58 1.85793 0.00001 0.00000 0.00005 0.00005 1.85798 A59 1.88358 0.00000 0.00000 -0.00007 -0.00006 1.88351 A60 1.88299 0.00000 0.00000 0.00007 0.00008 1.88306 D1 3.13701 -0.00057 -0.00007 0.00047 0.00040 3.13741 D2 -0.03383 0.00058 0.00006 -0.00017 -0.00011 -0.03394 D3 0.03557 -0.00057 -0.00007 0.00086 0.00079 0.03636 D4 -3.13527 0.00058 0.00006 0.00021 0.00027 -3.13499 D5 2.14216 0.00000 0.00003 -0.00107 -0.00104 2.14113 D6 -2.06819 0.00000 0.00002 -0.00107 -0.00104 -2.06923 D7 0.03666 0.00001 0.00002 -0.00089 -0.00086 0.03580 D8 -1.03815 -0.00001 0.00003 -0.00144 -0.00141 -1.03956 D9 1.03468 -0.00001 0.00002 -0.00144 -0.00141 1.03327 D10 3.13954 0.00000 0.00002 -0.00126 -0.00123 3.13831 D11 -1.22173 0.00225 0.00000 0.00000 0.00000 -1.22173 D12 3.05197 0.00116 -0.00004 0.00021 0.00018 3.05214 D13 0.87437 0.00114 -0.00003 0.00078 0.00075 0.87513 D14 1.94856 0.00112 -0.00013 0.00063 0.00051 1.94907 D15 -0.06092 0.00003 -0.00016 0.00085 0.00068 -0.06024 D16 -2.23852 0.00001 -0.00015 0.00141 0.00126 -2.23726 D17 0.97399 0.00026 0.00000 0.00078 0.00078 0.97477 D18 3.07108 0.00025 -0.00001 0.00066 0.00065 3.07173 D19 -1.10635 0.00026 -0.00001 0.00075 0.00074 -1.10561 D20 -1.06419 -0.00034 -0.00005 0.00090 0.00085 -1.06334 D21 1.03291 -0.00034 -0.00006 0.00078 0.00072 1.03363 D22 3.13866 -0.00034 -0.00005 0.00087 0.00081 3.13947 D23 -3.07654 0.00009 -0.00003 0.00054 0.00051 -3.07603 D24 -0.97945 0.00008 -0.00003 0.00042 0.00039 -0.97906 D25 1.12630 0.00008 -0.00003 0.00051 0.00048 1.12678 D26 1.05773 0.00029 -0.00009 0.00420 0.00411 1.06185 D27 -1.07426 0.00032 -0.00012 0.00516 0.00503 -1.06923 D28 -3.13471 0.00031 -0.00007 0.00429 0.00423 -3.13048 D29 -3.11636 -0.00041 -0.00009 0.00463 0.00455 -3.11182 D30 1.03482 -0.00039 -0.00012 0.00559 0.00546 1.04029 D31 -1.02562 -0.00040 -0.00006 0.00472 0.00466 -1.02096 D32 -1.11764 0.00011 -0.00009 0.00449 0.00441 -1.11323 D33 3.03355 0.00013 -0.00012 0.00545 0.00533 3.03888 D34 0.97311 0.00013 -0.00006 0.00459 0.00452 0.97763 D35 -3.12425 0.00002 0.00044 0.00452 0.00496 -3.11929 D36 -1.04281 0.00001 0.00042 0.00416 0.00457 -1.03824 D37 1.04737 0.00002 0.00043 0.00435 0.00478 1.05215 D38 -0.95347 0.00000 0.00052 0.00430 0.00482 -0.94866 D39 1.12796 -0.00001 0.00050 0.00393 0.00443 1.13239 D40 -3.06504 0.00000 0.00051 0.00413 0.00464 -3.06040 D41 1.09734 0.00000 0.00045 0.00456 0.00500 1.10234 D42 -3.10441 -0.00001 0.00042 0.00419 0.00462 -3.09979 D43 -1.01422 0.00000 0.00043 0.00439 0.00482 -1.00940 D44 -2.95928 -0.00002 0.00044 -0.00052 -0.00008 -2.95936 D45 -0.88250 -0.00001 0.00041 -0.00012 0.00029 -0.88220 D46 1.23944 -0.00002 0.00047 -0.00016 0.00031 1.23975 D47 1.18549 0.00001 0.00039 0.00036 0.00074 1.18623 D48 -3.02091 0.00001 0.00036 0.00075 0.00112 -3.01979 D49 -0.89898 0.00001 0.00042 0.00072 0.00114 -0.89784 D50 -0.89698 0.00000 0.00040 0.00016 0.00057 -0.89641 D51 1.17981 0.00001 0.00038 0.00056 0.00094 1.18074 D52 -2.98144 0.00000 0.00044 0.00052 0.00096 -2.98048 D53 1.05907 0.00001 -0.00023 -0.00108 -0.00131 1.05777 D54 -2.09078 0.00000 -0.00023 -0.00169 -0.00192 -2.09270 D55 -3.13672 0.00001 -0.00021 -0.00152 -0.00173 -3.13845 D56 -0.00339 0.00000 -0.00021 -0.00213 -0.00235 -0.00573 D57 -1.06503 0.00001 -0.00025 -0.00195 -0.00220 -1.06723 D58 2.06831 -0.00001 -0.00025 -0.00256 -0.00282 2.06549 D59 3.13382 -0.00001 -0.00002 -0.00041 -0.00043 3.13339 D60 -0.00710 -0.00001 -0.00003 -0.00052 -0.00056 -0.00766 D61 0.00007 0.00000 -0.00002 0.00017 0.00015 0.00022 D62 -3.14085 0.00000 -0.00003 0.00006 0.00002 -3.14082 D63 -3.13191 0.00001 0.00002 0.00040 0.00042 -3.13149 D64 0.00850 0.00001 0.00002 0.00049 0.00051 0.00901 D65 0.00168 0.00000 0.00002 -0.00019 -0.00018 0.00150 D66 -3.14111 0.00000 0.00002 -0.00010 -0.00008 -3.14119 D67 -0.00144 0.00000 0.00000 -0.00005 -0.00004 -0.00148 D68 3.14089 0.00000 0.00001 -0.00004 -0.00004 3.14085 D69 3.13949 0.00000 0.00002 0.00007 0.00008 3.13957 D70 -0.00137 0.00000 0.00002 0.00007 0.00009 -0.00128 D71 0.00108 0.00000 0.00001 -0.00006 -0.00005 0.00103 D72 -3.14091 0.00000 0.00000 0.00001 0.00001 -3.14090 D73 -3.14125 0.00000 0.00001 -0.00006 -0.00005 -3.14131 D74 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00005 D75 0.00064 0.00000 -0.00001 0.00004 0.00003 0.00066 D76 3.14137 0.00000 -0.00001 0.00001 0.00000 3.14137 D77 -3.14057 0.00000 0.00000 -0.00003 -0.00003 -3.14060 D78 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00011 D79 -0.00205 0.00000 0.00000 0.00009 0.00009 -0.00196 D80 3.14072 0.00000 0.00000 0.00000 0.00000 3.14071 D81 3.14039 0.00000 0.00000 0.00012 0.00012 3.14051 D82 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.017952 0.001800 NO RMS Displacement 0.005093 0.001200 NO Predicted change in Energy=-4.797059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259880 0.742823 0.242725 2 6 0 0.428600 -0.153681 0.959416 3 6 0 1.525277 0.096176 1.980460 4 1 0 2.421976 0.454703 1.448483 5 6 0 1.934049 -1.241571 2.643494 6 1 0 2.237039 -1.975577 1.885396 7 1 0 2.771865 -1.112967 3.335734 8 1 0 1.100815 -1.681915 3.205120 9 14 0 1.112436 1.398721 3.335745 10 6 0 -0.391308 0.830457 4.334493 11 1 0 -0.663463 1.565756 5.100912 12 1 0 -1.255720 0.706169 3.672172 13 1 0 -0.220215 -0.128053 4.837524 14 6 0 0.771382 3.124835 2.625458 15 1 0 0.728075 3.855302 3.442344 16 1 0 1.560426 3.450687 1.937281 17 1 0 -0.182555 3.170165 2.089698 18 6 0 2.630899 1.544500 4.465457 19 6 0 3.872188 1.957204 3.942631 20 6 0 5.001707 2.082165 4.751992 21 6 0 4.917022 1.796776 6.116531 22 6 0 3.699638 1.386495 6.660514 23 6 0 2.574367 1.262224 5.842020 24 1 0 1.636600 0.939983 6.288617 25 1 0 3.625251 1.162165 7.721861 26 1 0 5.794755 1.893583 6.750543 27 1 0 5.946858 2.402265 4.320112 28 1 0 3.964082 2.187537 2.882141 29 6 0 -1.330575 0.395676 -0.753867 30 1 0 -2.283959 0.881785 -0.504558 31 1 0 -1.063683 0.733975 -1.764793 32 1 0 -1.504161 -0.685311 -0.795544 33 1 0 -0.028483 1.803290 0.338299 34 1 0 0.162568 -1.205712 0.823003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338421 0.000000 3 C 2.573843 1.519099 0.000000 4 H 2.954525 2.140763 1.102547 0.000000 5 C 3.809834 2.507190 1.547990 2.131542 0.000000 6 H 4.040133 2.728956 2.192671 2.476158 1.097853 7 H 4.711915 3.472464 2.202901 2.478251 1.094382 8 H 4.062836 2.798314 2.200357 3.065352 1.097090 9 Si 3.446770 2.919679 1.924541 2.483510 2.850509 10 C 4.094816 3.609975 3.123129 4.047816 3.544017 11 H 4.943894 4.615307 4.085030 4.908626 4.546103 12 H 3.571295 3.306860 3.311786 4.305053 3.876402 13 H 4.676770 3.932091 3.355567 4.336632 3.270251 14 C 3.523479 3.693489 3.187029 3.352512 4.518586 15 H 4.571777 4.725099 4.111406 4.290554 5.298174 16 H 3.676623 3.902399 3.354972 3.155489 4.759791 17 H 3.051111 3.563565 3.518242 3.816867 4.924440 18 C 5.179841 4.475071 3.081436 3.214566 3.401079 19 C 5.677854 5.021326 3.580717 3.252906 3.959331 20 C 7.057736 6.347910 4.869405 4.496312 4.990342 21 C 7.900173 7.109575 5.612758 5.460502 5.494694 22 C 7.568363 6.750878 5.319367 5.446643 5.114732 23 C 6.297209 5.518055 4.167961 4.469730 4.112125 24 H 6.339427 5.572769 4.391425 4.927394 4.258471 25 H 8.438458 7.594781 6.205635 6.426792 5.867532 26 H 8.962955 8.156229 6.649271 6.446539 6.449969 27 H 7.609365 6.948260 5.508393 4.946114 5.673732 28 H 5.186094 4.655943 3.336853 2.726935 3.992088 29 C 1.503361 2.516312 3.965115 4.351490 4.988026 30 H 2.162091 3.251674 4.615493 5.112983 5.675426 31 H 2.162477 3.230504 4.597437 4.748995 5.685259 32 H 2.160047 2.664222 4.182633 4.663672 4.894660 33 H 1.089618 2.103436 2.832861 3.009310 4.293790 34 H 2.076529 1.093687 2.211696 2.872826 2.540397 6 7 8 9 10 6 H 0.000000 7 H 1.770202 0.000000 8 H 1.766045 1.770077 0.000000 9 Si 3.841111 3.010363 3.083427 0.000000 10 C 4.558521 3.844487 3.132719 1.892530 0.000000 11 H 5.594059 4.700308 4.153802 2.509489 1.096418 12 H 4.752231 4.432142 3.387379 2.490176 1.096049 13 H 4.262218 3.489695 2.612345 2.522368 1.095926 14 C 5.358176 4.739767 4.852771 1.897444 3.088174 15 H 6.220949 5.373280 5.554816 2.488751 3.346437 16 H 5.468532 4.924448 5.306813 2.523283 4.052344 17 H 5.689889 5.350366 5.141390 2.523419 3.249141 18 C 4.382098 2.891068 3.786735 1.898218 3.108174 19 C 4.729979 3.317376 4.633317 2.880356 4.427247 20 C 5.685600 4.145703 5.637205 4.195150 5.552090 21 C 6.270204 4.560826 5.927988 4.729281 5.682236 22 C 6.020338 4.261717 5.301770 4.212820 4.738712 23 C 5.123673 3.458614 4.218122 2.904701 3.354742 24 H 5.315014 3.771333 4.082814 3.033916 2.818335 25 H 6.770295 5.014241 5.904450 5.060456 5.264698 26 H 7.162221 5.462429 6.883843 5.816344 6.725691 27 H 6.233467 4.838020 6.434895 5.034652 6.530172 28 H 4.616026 3.538425 4.824446 2.993304 4.787527 29 C 5.031543 5.985888 5.089364 4.868195 5.192558 30 H 5.857971 6.654940 5.638347 5.152732 5.196265 31 H 5.617857 6.643644 5.934780 5.585057 6.136993 32 H 4.780042 5.961103 4.876929 5.315761 5.463815 33 H 4.669683 5.033003 4.651950 3.232654 4.128876 34 H 2.454548 3.623652 2.604143 3.741550 4.096745 11 12 13 14 15 11 H 0.000000 12 H 1.769451 0.000000 13 H 1.770546 1.768118 0.000000 14 C 3.258433 3.324861 4.056819 0.000000 15 H 3.151071 3.728982 4.325841 1.096704 0.000000 16 H 4.302000 4.298011 4.938570 1.096520 1.766843 17 H 3.445695 3.118843 4.293042 1.095030 1.768703 18 C 3.355156 4.054368 3.326367 3.056281 3.163432 19 C 4.697551 5.285233 4.679412 3.565572 3.706549 20 C 5.699349 6.497290 5.671054 4.848191 4.808651 21 C 5.676853 6.728080 5.633119 5.580113 5.379227 22 C 4.636932 5.826543 4.580655 5.279979 5.028102 23 C 3.335403 4.437004 3.278959 4.131143 3.986388 24 H 2.663180 3.907169 2.587303 4.352116 4.174419 25 H 5.042353 6.358600 4.977115 6.161977 5.827597 26 H 6.673630 7.784313 6.627709 6.615632 6.361114 27 H 6.708632 7.427900 6.686032 5.493588 5.487940 28 H 5.169500 5.483150 5.166607 3.337326 3.683341 29 C 6.007709 4.437548 5.724582 4.825595 5.815087 30 H 5.874957 4.305019 5.815208 4.915627 5.787244 31 H 6.927478 5.440427 6.711566 5.325221 6.329878 32 H 6.367282 4.685982 5.804353 5.603442 6.599980 33 H 4.810625 3.718131 4.899987 2.759957 3.797135 34 H 5.163707 3.712761 4.174236 4.730025 5.726657 16 17 18 19 20 16 H 0.000000 17 H 1.771978 0.000000 18 C 3.342325 4.025238 0.000000 19 C 3.405314 4.620127 1.408713 0.000000 20 C 4.651652 5.928586 2.447840 1.395168 0.000000 21 C 5.609660 6.641330 2.831263 2.417283 1.396633 22 C 5.580864 6.256617 2.446517 2.782511 2.412840 23 C 4.589600 5.031975 1.406343 2.403127 2.784322 24 H 5.024297 5.090576 2.162865 3.396505 3.871659 25 H 6.554556 7.088915 3.426235 3.869838 3.400170 26 H 6.597091 7.686441 3.918350 3.403628 2.158401 27 H 5.100771 6.567658 3.428188 2.155186 1.087334 28 H 2.875042 4.334526 2.167433 1.089099 2.141055 29 C 4.993321 4.135408 6.652399 7.180822 8.559003 30 H 5.228875 4.047561 7.021116 7.670213 9.063839 31 H 5.288839 4.644191 7.288546 7.644201 9.004170 32 H 5.828079 4.993592 7.053290 7.637953 8.986679 33 H 2.792005 2.226990 4.916576 5.313204 6.697856 34 H 4.987752 4.568580 5.188814 5.787694 7.047295 21 22 23 24 25 21 C 0.000000 22 C 1.395089 0.000000 23 C 2.418499 1.397000 0.000000 24 H 3.394831 2.143316 1.087518 0.000000 25 H 2.156036 1.087344 2.155962 2.461358 0.000000 26 H 1.087088 2.157489 3.405133 4.291035 2.487002 27 H 2.157382 3.399892 3.871640 4.958992 4.301117 28 H 3.394417 3.871395 3.398293 4.310179 4.958739 29 C 9.391374 9.014311 7.713962 7.661396 9.848131 30 H 9.824976 9.348605 8.001695 7.843558 10.132687 31 H 9.950560 9.700557 8.448554 8.496552 10.590848 32 H 9.755466 9.325487 8.030227 7.917784 10.112875 33 H 7.605658 7.351395 6.112162 6.238918 8.263039 34 H 7.722772 7.301160 6.090814 6.053901 8.074111 26 27 28 29 30 26 H 0.000000 27 H 2.487748 0.000000 28 H 4.289792 2.458714 0.000000 29 C 10.456110 9.095752 6.668186 0.000000 30 H 10.905313 9.661038 7.225838 1.098816 0.000000 31 H 10.995173 9.431699 6.998947 1.098931 1.760430 32 H 10.810565 9.550956 7.188901 1.095629 1.774414 33 H 8.662283 7.205437 4.749669 2.206727 2.578129 34 H 8.744307 7.661938 5.495971 2.698229 3.479303 31 32 33 34 31 H 0.000000 32 H 1.774214 0.000000 33 H 2.576445 3.107468 0.000000 34 H 3.458723 2.380860 3.053773 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2574858 0.3031339 0.2985962 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1476124510 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000176 -0.000274 0.000125 Rot= 1.000000 -0.000018 -0.000044 -0.000079 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938061179 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002032166 -0.000208954 -0.002081903 2 6 -0.003358851 0.000907127 0.003331728 3 6 0.002233914 -0.003485096 -0.001569438 4 1 -0.000916237 0.002762541 0.000316296 5 6 -0.000003702 0.000007302 -0.000010316 6 1 0.000012671 0.000001174 -0.000003384 7 1 0.000010931 0.000008849 -0.000003420 8 1 0.000002988 -0.000002253 0.000000661 9 14 -0.000004567 0.000015011 0.000003343 10 6 0.000006872 -0.000014345 -0.000000078 11 1 0.000000686 -0.000005397 0.000001819 12 1 -0.000005855 -0.000008688 -0.000001716 13 1 0.000006274 -0.000010614 0.000001858 14 6 -0.000003855 -0.000008160 -0.000007798 15 1 -0.000007334 -0.000000093 0.000011105 16 1 -0.000010687 0.000002136 0.000010238 17 1 -0.000010122 -0.000006355 -0.000001718 18 6 0.000009837 -0.000012836 -0.000003854 19 6 -0.000001926 0.000015743 -0.000018549 20 6 -0.000000134 0.000008955 0.000005039 21 6 -0.000005804 0.000003966 -0.000000969 22 6 0.000004736 0.000003580 0.000002900 23 6 -0.000009452 0.000006102 -0.000004064 24 1 0.000000524 -0.000008868 0.000007663 25 1 -0.000001125 -0.000002185 0.000000948 26 1 -0.000001391 0.000008730 0.000000151 27 1 -0.000005258 0.000012139 -0.000001510 28 1 -0.000006681 0.000003537 0.000013241 29 6 0.000007441 -0.000005814 0.000005180 30 1 0.000001674 -0.000006467 0.000003677 31 1 -0.000000389 0.000000668 0.000000353 32 1 0.000004435 -0.000002061 -0.000000540 33 1 0.000005243 0.000018801 0.000006285 34 1 0.000012980 0.000001828 -0.000013227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485096 RMS 0.000766251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268163 RMS 0.000273276 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.27D-07 DEPred=-4.80D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.13D-02 DXMaxT set to 4.39D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00024 0.00118 0.00144 0.00168 0.00252 Eigenvalues --- 0.00312 0.00954 0.01310 0.02007 0.02025 Eigenvalues --- 0.02058 0.02142 0.02186 0.02428 0.02471 Eigenvalues --- 0.02525 0.02638 0.02736 0.02775 0.03064 Eigenvalues --- 0.03208 0.03554 0.03939 0.04043 0.04424 Eigenvalues --- 0.04905 0.05086 0.05191 0.05293 0.05429 Eigenvalues --- 0.06964 0.07099 0.08483 0.08853 0.11469 Eigenvalues --- 0.11691 0.12070 0.12147 0.12462 0.12966 Eigenvalues --- 0.13138 0.13275 0.13398 0.14039 0.14492 Eigenvalues --- 0.14817 0.14895 0.15255 0.15373 0.15902 Eigenvalues --- 0.15977 0.16086 0.16308 0.16353 0.16754 Eigenvalues --- 0.17092 0.18420 0.18772 0.19330 0.19789 Eigenvalues --- 0.19993 0.21551 0.21908 0.22318 0.24520 Eigenvalues --- 0.28302 0.31627 0.32230 0.32746 0.33507 Eigenvalues --- 0.33678 0.33775 0.33818 0.33957 0.33979 Eigenvalues --- 0.34027 0.34124 0.34184 0.34288 0.34371 Eigenvalues --- 0.34579 0.35026 0.35134 0.35146 0.35160 Eigenvalues --- 0.35362 0.35425 0.36451 0.36911 0.41554 Eigenvalues --- 0.41915 0.46321 0.47059 0.50847 0.70145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.33176335D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11698 -0.10971 -0.00727 Iteration 1 RMS(Cart)= 0.00119979 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52925 -0.00007 0.00004 -0.00012 -0.00008 2.52917 R2 2.84094 -0.00001 0.00000 -0.00004 -0.00003 2.84091 R3 2.05908 0.00002 0.00001 0.00004 0.00005 2.05913 R4 2.87068 -0.00002 -0.00001 -0.00005 -0.00006 2.87062 R5 2.06677 0.00000 0.00000 -0.00001 0.00000 2.06677 R6 2.08351 0.00000 0.00000 -0.00001 -0.00001 2.08350 R7 2.92528 -0.00001 0.00003 -0.00004 -0.00001 2.92527 R8 3.63685 0.00000 -0.00001 0.00006 0.00005 3.63690 R9 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R10 2.06808 0.00000 0.00000 0.00002 0.00003 2.06811 R11 2.07320 0.00001 0.00000 0.00002 0.00002 2.07322 R12 3.57636 0.00000 0.00002 0.00000 0.00002 3.57638 R13 3.58565 0.00000 0.00000 -0.00004 -0.00004 3.58561 R14 3.58711 0.00000 0.00000 0.00000 0.00001 3.58712 R15 2.07193 0.00000 0.00000 0.00001 0.00001 2.07194 R16 2.07123 0.00001 0.00001 0.00002 0.00002 2.07126 R17 2.07100 0.00000 -0.00001 0.00001 0.00000 2.07100 R18 2.07247 0.00001 0.00000 0.00003 0.00002 2.07249 R19 2.07212 -0.00001 0.00000 -0.00002 -0.00002 2.07210 R20 2.06931 0.00001 0.00000 0.00000 0.00000 2.06930 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65760 0.00000 0.00000 0.00002 0.00002 2.65762 R23 2.63649 0.00000 0.00000 0.00000 0.00000 2.63649 R24 2.05810 -0.00001 0.00000 -0.00004 -0.00004 2.05806 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63634 0.00000 0.00000 0.00000 -0.00001 2.63633 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63995 0.00000 0.00000 0.00000 0.00001 2.63996 R30 2.05478 0.00000 0.00000 0.00001 0.00001 2.05479 R31 2.05511 0.00001 0.00000 0.00001 0.00002 2.05513 R32 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R33 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R34 2.07044 0.00000 0.00000 -0.00001 -0.00001 2.07043 A1 2.17324 0.00000 0.00002 -0.00001 0.00001 2.17325 A2 2.08943 0.00000 -0.00001 -0.00001 -0.00002 2.08941 A3 2.01987 0.00001 -0.00001 0.00002 0.00001 2.01988 A4 2.24094 -0.00002 -0.00001 -0.00010 -0.00011 2.24084 A5 2.04025 0.00004 0.00000 0.00004 0.00004 2.04029 A6 2.00165 0.00001 0.00000 0.00007 0.00007 2.00173 A7 1.89264 0.00002 -0.00001 0.00009 0.00008 1.89273 A8 1.91387 0.00030 0.00000 0.00008 0.00008 1.91395 A9 2.01505 -0.00027 0.00001 -0.00004 -0.00003 2.01502 A10 1.84722 0.00078 -0.00002 0.00002 -0.00001 1.84721 A11 1.86937 -0.00073 0.00007 0.00002 0.00009 1.86946 A12 1.91761 -0.00003 -0.00006 -0.00015 -0.00021 1.91740 A13 1.93359 0.00001 0.00000 0.00007 0.00006 1.93366 A14 1.95146 -0.00001 0.00000 -0.00007 -0.00007 1.95139 A15 1.94504 0.00000 0.00001 0.00000 0.00001 1.94505 A16 1.87976 0.00000 -0.00001 -0.00003 -0.00004 1.87972 A17 1.86999 0.00000 0.00000 0.00002 0.00003 1.87002 A18 1.88052 0.00000 0.00001 0.00001 0.00001 1.88053 A19 1.91650 0.00000 -0.00007 -0.00002 -0.00008 1.91642 A20 1.97212 -0.00001 0.00005 0.00016 0.00021 1.97233 A21 1.87495 0.00001 0.00001 -0.00001 0.00000 1.87495 A22 1.90486 0.00000 -0.00008 0.00004 -0.00004 1.90482 A23 1.92260 0.00000 0.00003 -0.00010 -0.00006 1.92254 A24 1.87204 0.00000 0.00006 -0.00008 -0.00003 1.87201 A25 1.94417 -0.00001 -0.00002 -0.00008 -0.00010 1.94407 A26 1.91962 0.00000 -0.00002 0.00010 0.00009 1.91971 A27 1.96146 0.00000 0.00003 -0.00003 0.00000 1.96146 A28 1.87831 0.00000 -0.00002 -0.00001 -0.00003 1.87828 A29 1.88015 0.00000 0.00001 0.00000 0.00001 1.88017 A30 1.87686 0.00000 0.00001 0.00002 0.00003 1.87689 A31 1.91154 0.00000 0.00000 -0.00010 -0.00010 1.91144 A32 1.95620 0.00000 0.00004 -0.00002 0.00003 1.95622 A33 1.95778 0.00000 -0.00009 0.00011 0.00002 1.95779 A34 1.87335 0.00000 0.00002 -0.00005 -0.00003 1.87332 A35 1.87807 0.00000 0.00002 0.00002 0.00004 1.87811 A36 1.88337 0.00000 0.00002 0.00003 0.00004 1.88341 A37 2.10190 0.00000 0.00001 -0.00003 -0.00001 2.10189 A38 2.13527 0.00000 -0.00001 0.00002 0.00001 2.13527 A39 2.04598 0.00001 0.00000 0.00001 0.00001 2.04599 A40 2.12270 0.00000 0.00000 -0.00001 -0.00001 2.12270 A41 2.09174 0.00000 -0.00001 -0.00001 -0.00001 2.09172 A42 2.06875 0.00000 0.00001 0.00001 0.00002 2.06877 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09402 0.00000 0.00000 -0.00001 -0.00001 2.09401 A45 2.09547 0.00000 0.00000 0.00001 0.00001 2.09548 A46 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 A47 2.09747 0.00000 0.00000 -0.00001 -0.00001 2.09747 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09552 0.00000 0.00000 0.00002 0.00002 2.09554 A51 2.09258 0.00000 0.00000 -0.00001 -0.00001 2.09257 A52 2.12146 0.00000 0.00000 0.00000 -0.00001 2.12145 A53 2.08990 0.00001 0.00001 0.00005 0.00006 2.08995 A54 2.07183 -0.00001 -0.00001 -0.00004 -0.00005 2.07178 A55 1.94483 0.00000 -0.00002 -0.00002 -0.00004 1.94480 A56 1.94525 0.00000 0.00001 0.00001 0.00002 1.94527 A57 1.94538 0.00000 0.00001 -0.00001 0.00000 1.94537 A58 1.85798 0.00000 0.00001 0.00000 0.00001 1.85799 A59 1.88351 0.00000 -0.00001 0.00000 -0.00001 1.88351 A60 1.88306 0.00000 0.00001 0.00002 0.00003 1.88309 D1 3.13741 -0.00058 0.00007 -0.00017 -0.00010 3.13730 D2 -0.03394 0.00058 -0.00003 0.00027 0.00024 -0.03370 D3 0.03636 -0.00058 0.00011 -0.00024 -0.00013 0.03623 D4 -3.13499 0.00058 0.00002 0.00020 0.00022 -3.13478 D5 2.14113 0.00000 -0.00013 -0.00015 -0.00028 2.14085 D6 -2.06923 0.00000 -0.00013 -0.00015 -0.00028 -2.06952 D7 0.03580 0.00000 -0.00011 -0.00013 -0.00024 0.03556 D8 -1.03956 0.00000 -0.00017 -0.00008 -0.00025 -1.03981 D9 1.03327 0.00000 -0.00017 -0.00008 -0.00026 1.03301 D10 3.13831 0.00000 -0.00015 -0.00006 -0.00021 3.13809 D11 -1.22173 0.00227 0.00000 0.00000 0.00000 -1.22173 D12 3.05214 0.00117 0.00003 -0.00011 -0.00008 3.05206 D13 0.87513 0.00116 0.00009 0.00007 0.00016 0.87529 D14 1.94907 0.00112 0.00009 -0.00043 -0.00034 1.94873 D15 -0.06024 0.00002 0.00012 -0.00054 -0.00042 -0.06066 D16 -2.23726 0.00002 0.00019 -0.00037 -0.00018 -2.23744 D17 0.97477 0.00025 0.00009 0.00012 0.00022 0.97498 D18 3.07173 0.00025 0.00008 0.00009 0.00016 3.07190 D19 -1.10561 0.00025 0.00009 0.00005 0.00014 -1.10547 D20 -1.06334 -0.00035 0.00011 -0.00003 0.00008 -1.06325 D21 1.03363 -0.00035 0.00010 -0.00007 0.00003 1.03366 D22 3.13947 -0.00035 0.00011 -0.00010 0.00000 3.13948 D23 -3.07603 0.00010 0.00007 0.00002 0.00008 -3.07595 D24 -0.97906 0.00010 0.00005 -0.00002 0.00003 -0.97903 D25 1.12678 0.00010 0.00006 -0.00006 0.00000 1.12678 D26 1.06185 0.00029 0.00050 0.00057 0.00107 1.06292 D27 -1.06923 0.00029 0.00062 0.00042 0.00104 -1.06819 D28 -3.13048 0.00029 0.00051 0.00044 0.00095 -3.12953 D29 -3.11182 -0.00040 0.00055 0.00067 0.00123 -3.11059 D30 1.04029 -0.00040 0.00067 0.00052 0.00120 1.04148 D31 -1.02096 -0.00040 0.00056 0.00054 0.00110 -1.01986 D32 -1.11323 0.00012 0.00054 0.00062 0.00116 -1.11207 D33 3.03888 0.00012 0.00066 0.00048 0.00113 3.04001 D34 0.97763 0.00012 0.00055 0.00049 0.00104 0.97867 D35 -3.11929 0.00000 0.00046 -0.00024 0.00023 -3.11906 D36 -1.03824 0.00000 0.00043 -0.00024 0.00019 -1.03805 D37 1.05215 0.00000 0.00045 -0.00016 0.00028 1.05244 D38 -0.94866 0.00000 0.00043 -0.00002 0.00041 -0.94825 D39 1.13239 0.00000 0.00039 -0.00002 0.00037 1.13276 D40 -3.06040 0.00000 0.00041 0.00006 0.00047 -3.05994 D41 1.10234 0.00000 0.00047 -0.00016 0.00031 1.10266 D42 -3.09979 0.00000 0.00043 -0.00016 0.00027 -3.09952 D43 -1.00940 0.00000 0.00045 -0.00008 0.00037 -1.00903 D44 -2.95936 0.00000 -0.00012 -0.00074 -0.00086 -2.96022 D45 -0.88220 0.00000 -0.00007 -0.00087 -0.00094 -0.88315 D46 1.23975 0.00000 -0.00009 -0.00077 -0.00086 1.23890 D47 1.18623 0.00000 -0.00001 -0.00085 -0.00087 1.18537 D48 -3.01979 0.00000 0.00004 -0.00099 -0.00095 -3.02074 D49 -0.89784 0.00000 0.00002 -0.00089 -0.00086 -0.89870 D50 -0.89641 0.00000 -0.00004 -0.00071 -0.00075 -0.89716 D51 1.18074 0.00000 0.00001 -0.00084 -0.00083 1.17991 D52 -2.98048 0.00000 0.00000 -0.00074 -0.00075 -2.98123 D53 1.05777 0.00000 -0.00009 0.00026 0.00016 1.05793 D54 -2.09270 0.00000 -0.00017 0.00000 -0.00017 -2.09287 D55 -3.13845 0.00000 -0.00015 0.00017 0.00003 -3.13843 D56 -0.00573 0.00000 -0.00022 -0.00009 -0.00031 -0.00604 D57 -1.06723 0.00000 -0.00019 0.00012 -0.00008 -1.06731 D58 2.06549 0.00000 -0.00026 -0.00014 -0.00041 2.06508 D59 3.13339 0.00000 -0.00005 -0.00023 -0.00027 3.13311 D60 -0.00766 0.00000 -0.00006 -0.00022 -0.00028 -0.00793 D61 0.00022 0.00000 0.00002 0.00002 0.00004 0.00027 D62 -3.14082 0.00000 0.00001 0.00003 0.00004 -3.14078 D63 -3.13149 0.00000 0.00004 0.00022 0.00027 -3.13122 D64 0.00901 0.00000 0.00005 0.00027 0.00032 0.00933 D65 0.00150 0.00000 -0.00002 -0.00003 -0.00006 0.00144 D66 -3.14119 0.00000 -0.00001 0.00002 0.00000 -3.14119 D67 -0.00148 0.00000 -0.00001 0.00000 -0.00001 -0.00149 D68 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14084 D69 3.13957 0.00000 0.00001 -0.00001 -0.00001 3.13956 D70 -0.00128 0.00000 0.00000 -0.00001 -0.00001 -0.00129 D71 0.00103 0.00000 -0.00001 0.00000 -0.00001 0.00101 D72 -3.14090 0.00000 0.00000 0.00002 0.00002 -3.14088 D73 -3.14131 0.00000 -0.00001 0.00000 -0.00001 -3.14132 D74 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D75 0.00066 0.00000 0.00001 -0.00001 0.00000 0.00066 D76 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D77 -3.14060 0.00000 0.00000 -0.00003 -0.00003 -3.14063 D78 0.00011 0.00000 -0.00001 -0.00002 -0.00003 0.00008 D79 -0.00196 0.00000 0.00001 0.00003 0.00004 -0.00193 D80 3.14071 0.00000 0.00000 -0.00002 -0.00002 3.14069 D81 3.14051 0.00000 0.00001 0.00002 0.00003 3.14054 D82 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003848 0.001800 NO RMS Displacement 0.001200 0.001200 YES Predicted change in Energy=-4.682182D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258968 0.743268 0.242387 2 6 0 0.428534 -0.153732 0.959315 3 6 0 1.524948 0.095444 1.980765 4 1 0 2.422135 0.453353 1.449209 5 6 0 1.932569 -1.242460 2.644177 6 1 0 2.235603 -1.976767 1.886382 7 1 0 2.770098 -1.114188 3.336849 8 1 0 1.098778 -1.682244 3.205435 9 14 0 1.112270 1.398156 3.335975 10 6 0 -0.391035 0.829609 4.335240 11 1 0 -0.663223 1.565102 5.101467 12 1 0 -1.255619 0.704792 3.673224 13 1 0 -0.219433 -0.128652 4.838572 14 6 0 0.770599 3.124204 2.625881 15 1 0 0.726576 3.854422 3.442967 16 1 0 1.559779 3.450665 1.938166 17 1 0 -0.183134 3.169146 2.089726 18 6 0 2.630995 1.544305 4.465292 19 6 0 3.872046 1.957283 3.942117 20 6 0 5.001678 2.082831 4.751234 21 6 0 4.917341 1.797783 6.115869 22 6 0 3.700197 1.387269 6.660202 23 6 0 2.574801 1.262423 5.841960 24 1 0 1.637245 0.939983 6.288876 25 1 0 3.626072 1.163203 7.721627 26 1 0 5.795161 1.895066 6.749688 27 1 0 5.946639 2.403120 4.319081 28 1 0 3.963643 2.187355 2.881564 29 6 0 -1.329417 0.396948 -0.754728 30 1 0 -2.282638 0.883490 -0.505643 31 1 0 -1.061956 0.735390 -1.765455 32 1 0 -1.503561 -0.683933 -0.796748 33 1 0 -0.026886 1.803594 0.338184 34 1 0 0.162038 -1.205598 0.822554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338377 0.000000 3 C 2.573710 1.519069 0.000000 4 H 2.954451 2.140792 1.102540 0.000000 5 C 3.809796 2.507232 1.547985 2.131526 0.000000 6 H 4.040321 2.729177 2.192715 2.476166 1.097857 7 H 4.711801 3.472472 2.202856 2.478195 1.094395 8 H 4.062786 2.798326 2.200366 3.065351 1.097100 9 Si 3.446658 2.919651 1.924566 2.483603 2.850321 10 C 4.095893 3.610474 3.123066 4.047797 3.542922 11 H 4.944642 4.615599 4.084944 4.908605 4.545197 12 H 3.572875 3.307377 3.311688 4.305269 3.874955 13 H 4.678324 3.933081 3.355614 4.336403 3.269105 14 C 3.522769 3.693144 3.187256 3.353441 4.518657 15 H 4.571027 4.724686 4.111611 4.291533 5.298178 16 H 3.676072 3.902504 3.355671 3.156994 4.760550 17 H 3.050130 3.562792 3.518104 3.817488 4.924010 18 C 5.179428 4.475047 3.081463 3.214118 3.401517 19 C 5.676893 5.021083 3.580813 3.252482 3.960375 20 C 7.056807 6.347796 4.869585 4.495844 4.991660 21 C 7.899617 7.109701 5.612965 5.459968 5.495869 22 C 7.568227 6.751190 5.319554 5.446107 5.115509 23 C 6.297220 5.518349 4.168076 4.469246 4.112507 24 H 6.339901 5.573277 4.391547 4.926991 4.258416 25 H 8.438536 7.595224 6.205830 6.426241 5.868190 26 H 8.962370 8.156389 6.649511 6.446001 6.451272 27 H 7.608160 6.948021 5.508579 4.945694 5.675237 28 H 5.184697 4.655397 3.336879 2.726655 3.993149 29 C 1.503342 2.516264 3.965000 4.351398 4.988063 30 H 2.162049 3.251521 4.615295 5.112862 5.675298 31 H 2.162472 3.230553 4.597365 4.748948 5.685414 32 H 2.160027 2.664181 4.182568 4.663564 4.894784 33 H 1.089647 2.103410 2.832672 3.009191 4.293659 34 H 2.076516 1.093685 2.211716 2.872778 2.540561 6 7 8 9 10 6 H 0.000000 7 H 1.770192 0.000000 8 H 1.766073 1.770103 0.000000 9 Si 3.841003 3.010028 3.083195 0.000000 10 C 4.557618 3.842902 3.131359 1.892538 0.000000 11 H 5.593282 4.698954 4.152691 2.509424 1.096422 12 H 4.751020 4.430377 3.385256 2.490259 1.096061 13 H 4.261239 3.487657 2.611219 2.522375 1.095927 14 C 5.358451 4.739983 4.852373 1.897422 3.088117 15 H 6.221164 5.373484 5.554244 2.488664 3.345848 16 H 5.469592 4.925349 5.307093 2.523276 4.052353 17 H 5.689644 5.350126 5.140436 2.523412 3.249459 18 C 4.382358 2.891422 3.787552 1.898222 3.108114 19 C 4.730829 3.318822 4.634639 2.880347 4.427195 20 C 5.686729 4.147453 5.638964 4.195144 5.552024 21 C 6.271165 4.562147 5.929809 4.729279 5.682153 22 C 6.020891 4.262282 5.303273 4.212834 4.738630 23 C 5.123867 3.458613 4.219120 2.904718 3.354656 24 H 5.314830 3.770603 4.083336 3.033999 2.818297 25 H 6.770738 5.014527 5.905910 5.060469 5.264603 26 H 7.163330 5.463890 6.885848 5.816342 6.725607 27 H 6.234840 4.840109 6.436782 5.034638 6.530108 28 H 4.616971 3.540060 4.825571 2.993268 4.787470 29 C 5.031834 5.985863 5.089407 4.868069 5.193797 30 H 5.858102 6.654743 5.638179 5.152505 5.197616 31 H 5.618327 6.643725 5.934936 5.584899 6.138199 32 H 4.780371 5.961200 4.877116 5.315737 5.464963 33 H 4.669786 5.032749 4.651807 3.232461 4.130097 34 H 2.454812 3.623812 2.604380 3.741625 4.097184 11 12 13 14 15 11 H 0.000000 12 H 1.769448 0.000000 13 H 1.770556 1.768148 0.000000 14 C 3.258093 3.325063 4.056753 0.000000 15 H 3.150104 3.728577 4.325220 1.096716 0.000000 16 H 4.301576 4.298455 4.938569 1.096509 1.766825 17 H 3.445871 3.119412 4.293360 1.095029 1.768739 18 C 3.355149 4.054372 3.326119 3.056238 3.163638 19 C 4.697507 5.285262 4.679205 3.565551 3.707057 20 C 5.699282 6.497297 5.670828 4.848053 4.809012 21 C 5.676782 6.728045 5.632858 5.579864 5.379283 22 C 4.636886 5.826485 4.580377 5.279700 5.027909 23 C 3.335378 4.436946 3.278662 4.130925 3.986172 24 H 2.663244 3.907124 2.587010 4.351946 4.174024 25 H 5.042302 6.358507 4.976827 6.161645 5.827235 26 H 6.673548 7.784272 6.627455 6.615345 6.361135 27 H 6.708553 7.427919 6.685820 5.493476 5.488434 28 H 5.169435 5.483194 5.166420 3.337453 3.684140 29 C 6.008612 4.439253 5.726545 4.824573 5.813938 30 H 5.875950 4.306928 5.817377 4.914214 5.785614 31 H 6.928350 5.442212 6.713388 5.324333 6.328892 32 H 6.368145 4.687289 5.806388 5.602508 6.598891 33 H 4.811514 3.720167 4.901442 2.759266 3.796482 34 H 5.164004 3.712905 4.175372 4.729643 5.726174 16 17 18 19 20 16 H 0.000000 17 H 1.771996 0.000000 18 C 3.341867 4.025263 0.000000 19 C 3.404789 4.620005 1.408712 0.000000 20 C 4.650913 5.928405 2.447838 1.395170 0.000000 21 C 5.608782 6.641182 2.831259 2.417287 1.396636 22 C 5.580019 6.256564 2.446524 2.782523 2.412844 23 C 4.588930 5.032003 1.406353 2.403140 2.784328 24 H 5.023764 5.090757 2.162916 3.396545 3.871673 25 H 6.553660 7.088875 3.426241 3.869852 3.400182 26 H 6.596142 7.686256 3.918347 3.403630 2.158400 27 H 5.100063 6.567414 3.428182 2.155182 1.087333 28 H 2.874806 4.334360 2.167408 1.089081 2.141053 29 C 4.992426 4.134001 6.652060 7.179848 8.558072 30 H 5.227501 4.045749 7.020732 7.669143 9.062806 31 H 5.288008 4.643051 7.287966 7.642891 9.002805 32 H 5.827410 4.992142 7.053274 7.637409 8.986280 33 H 2.791109 2.226442 4.915749 5.311650 6.696226 34 H 4.987891 4.567631 5.189148 5.787889 7.047724 21 22 23 24 25 21 C 0.000000 22 C 1.395085 0.000000 23 C 2.418498 1.397005 0.000000 24 H 3.394817 2.143296 1.087526 0.000000 25 H 2.156044 1.087346 2.155959 2.461307 0.000000 26 H 1.087088 2.157486 3.405133 4.291014 2.487014 27 H 2.157391 3.399898 3.871646 4.959006 4.301133 28 H 3.394412 3.871388 3.398283 4.310202 4.958735 29 C 9.390922 9.014374 7.714160 7.662136 9.848482 30 H 9.824462 9.348660 8.001898 7.844372 10.133068 31 H 9.949670 9.700245 8.448463 8.497047 10.590814 32 H 9.755571 9.326043 8.030802 7.918828 10.113740 33 H 7.604410 7.350672 6.111726 6.239062 8.262531 34 H 7.723496 7.302031 6.091551 6.054786 8.075144 26 27 28 29 30 26 H 0.000000 27 H 2.487753 0.000000 28 H 4.289788 2.458716 0.000000 29 C 10.455632 9.094463 6.666683 0.000000 30 H 10.904768 9.659619 7.224214 1.098816 0.000000 31 H 10.994207 9.429916 6.997117 1.098930 1.760433 32 H 10.810702 9.550240 7.187809 1.095626 1.774406 33 H 8.660946 7.203469 4.747671 2.206739 2.578188 34 H 8.745120 7.662256 5.495804 2.698224 3.479201 31 32 33 34 31 H 0.000000 32 H 1.774228 0.000000 33 H 2.576379 3.107480 0.000000 34 H 3.458813 2.380860 3.053775 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572660 0.3031302 0.2986236 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1502602732 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000035 -0.000176 0.000003 Rot= 1.000000 0.000001 -0.000013 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938061229 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002013453 -0.000163472 -0.002103701 2 6 -0.003318955 0.000881444 0.003331766 3 6 0.002228184 -0.003478249 -0.001541948 4 1 -0.000916151 0.002765205 0.000310491 5 6 0.000003017 0.000003170 -0.000003871 6 1 0.000009078 0.000004232 -0.000004708 7 1 0.000006631 0.000004315 -0.000004421 8 1 0.000009124 -0.000000996 -0.000004401 9 14 -0.000002254 -0.000001080 0.000004306 10 6 0.000002392 -0.000008622 -0.000002563 11 1 -0.000001110 -0.000009125 0.000002708 12 1 0.000000852 -0.000008770 0.000000868 13 1 0.000003918 -0.000008061 -0.000000144 14 6 -0.000006102 -0.000003814 0.000001164 15 1 -0.000008902 -0.000002961 0.000005324 16 1 -0.000007898 0.000002322 0.000003652 17 1 -0.000007791 -0.000002346 0.000004400 18 6 0.000002079 -0.000000469 0.000005931 19 6 -0.000002670 0.000007705 -0.000002835 20 6 -0.000002242 0.000006952 0.000003902 21 6 -0.000001222 0.000007569 -0.000002924 22 6 -0.000000527 0.000001530 0.000000711 23 6 -0.000004350 -0.000001425 -0.000004256 24 1 0.000002287 -0.000004276 0.000000160 25 1 0.000000582 -0.000001052 -0.000000638 26 1 -0.000001116 0.000007834 -0.000000025 27 1 -0.000004471 0.000012138 -0.000000249 28 1 -0.000003951 0.000006997 0.000001209 29 6 0.000000178 -0.000003527 0.000002033 30 1 -0.000000901 -0.000006111 0.000000740 31 1 -0.000000252 -0.000000891 0.000000642 32 1 0.000003971 -0.000003646 -0.000001859 33 1 -0.000002592 -0.000002998 0.000002341 34 1 0.000007713 0.000000480 -0.000003806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478249 RMS 0.000763274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265090 RMS 0.000272796 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 59 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.99D-08 DEPred=-4.68D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.52D-03 DXMaxT set to 4.39D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00024 0.00124 0.00143 0.00160 0.00254 Eigenvalues --- 0.00310 0.00936 0.01271 0.02008 0.02028 Eigenvalues --- 0.02057 0.02142 0.02185 0.02424 0.02489 Eigenvalues --- 0.02522 0.02641 0.02736 0.02762 0.03064 Eigenvalues --- 0.03199 0.03556 0.03938 0.04050 0.04439 Eigenvalues --- 0.04926 0.05084 0.05182 0.05297 0.05423 Eigenvalues --- 0.06974 0.07100 0.08487 0.08871 0.11474 Eigenvalues --- 0.11707 0.12050 0.12153 0.12459 0.13006 Eigenvalues --- 0.13143 0.13285 0.13409 0.14027 0.14488 Eigenvalues --- 0.14793 0.14896 0.15246 0.15362 0.15890 Eigenvalues --- 0.15977 0.16089 0.16302 0.16355 0.16760 Eigenvalues --- 0.17107 0.18410 0.18765 0.19329 0.19780 Eigenvalues --- 0.19984 0.21492 0.21915 0.22319 0.24433 Eigenvalues --- 0.28408 0.31620 0.32194 0.32754 0.33495 Eigenvalues --- 0.33678 0.33790 0.33814 0.33949 0.33979 Eigenvalues --- 0.34018 0.34125 0.34186 0.34282 0.34374 Eigenvalues --- 0.34579 0.35015 0.35132 0.35146 0.35161 Eigenvalues --- 0.35362 0.35416 0.36542 0.37042 0.41564 Eigenvalues --- 0.41937 0.46439 0.47068 0.50863 0.67812 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.14493491D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10540 -0.11402 0.00549 0.00312 Iteration 1 RMS(Cart)= 0.00022875 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52917 -0.00002 -0.00001 -0.00002 -0.00003 2.52914 R2 2.84091 0.00000 0.00000 0.00000 0.00000 2.84090 R3 2.05913 0.00000 0.00001 -0.00001 -0.00001 2.05913 R4 2.87062 0.00000 -0.00001 0.00000 -0.00001 2.87062 R5 2.06677 0.00000 0.00000 0.00000 0.00000 2.06676 R6 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 R7 2.92527 0.00000 0.00000 -0.00001 -0.00002 2.92525 R8 3.63690 0.00000 0.00001 -0.00001 0.00000 3.63690 R9 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R10 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 R11 2.07322 0.00000 0.00000 -0.00001 0.00000 2.07321 R12 3.57638 0.00000 0.00000 -0.00001 -0.00001 3.57637 R13 3.58561 0.00000 0.00000 0.00001 0.00000 3.58561 R14 3.58712 0.00000 0.00000 -0.00001 -0.00001 3.58711 R15 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R16 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R17 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R18 2.07249 0.00000 0.00000 0.00000 0.00000 2.07250 R19 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 R20 2.06930 0.00000 0.00000 0.00000 0.00000 2.06931 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65762 0.00000 0.00000 -0.00001 -0.00001 2.65761 R23 2.63649 0.00000 0.00000 0.00000 0.00000 2.63649 R24 2.05806 0.00000 -0.00001 0.00001 0.00000 2.05806 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63996 0.00000 0.00000 0.00000 0.00000 2.63996 R30 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R31 2.05513 0.00000 0.00000 0.00000 0.00000 2.05512 R32 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R33 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R34 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 A1 2.17325 0.00000 0.00000 0.00000 0.00000 2.17324 A2 2.08941 0.00000 0.00000 -0.00001 -0.00001 2.08940 A3 2.01988 0.00000 0.00000 0.00001 0.00001 2.01989 A4 2.24084 0.00001 -0.00001 0.00000 -0.00002 2.24082 A5 2.04029 0.00003 0.00000 0.00001 0.00001 2.04031 A6 2.00173 -0.00001 0.00001 -0.00001 0.00000 2.00173 A7 1.89273 0.00001 0.00001 -0.00001 0.00001 1.89273 A8 1.91395 0.00028 0.00001 0.00000 0.00001 1.91396 A9 2.01502 -0.00025 -0.00001 0.00002 0.00001 2.01503 A10 1.84721 0.00079 0.00000 0.00001 0.00001 1.84722 A11 1.86946 -0.00073 0.00000 -0.00002 -0.00002 1.86945 A12 1.91740 -0.00003 -0.00002 0.00000 -0.00002 1.91739 A13 1.93366 0.00000 0.00001 0.00000 0.00001 1.93366 A14 1.95139 0.00000 -0.00001 0.00000 -0.00001 1.95138 A15 1.94505 0.00000 0.00000 0.00000 0.00000 1.94506 A16 1.87972 0.00000 0.00000 0.00000 -0.00001 1.87971 A17 1.87002 0.00000 0.00000 0.00000 0.00000 1.87002 A18 1.88053 0.00000 0.00000 0.00000 0.00000 1.88054 A19 1.91642 0.00000 0.00000 0.00002 0.00001 1.91643 A20 1.97233 0.00000 0.00002 -0.00001 0.00001 1.97235 A21 1.87495 0.00000 0.00000 -0.00001 -0.00001 1.87494 A22 1.90482 0.00000 0.00000 -0.00002 -0.00002 1.90480 A23 1.92254 0.00000 -0.00001 0.00001 0.00000 1.92254 A24 1.87201 0.00000 -0.00001 0.00001 0.00000 1.87201 A25 1.94407 0.00000 -0.00001 0.00000 -0.00001 1.94405 A26 1.91971 0.00000 0.00001 0.00000 0.00001 1.91972 A27 1.96146 0.00000 0.00000 0.00001 0.00001 1.96147 A28 1.87828 0.00000 0.00000 -0.00001 -0.00001 1.87828 A29 1.88017 0.00000 0.00000 -0.00001 -0.00001 1.88016 A30 1.87689 0.00000 0.00000 0.00000 0.00001 1.87690 A31 1.91144 0.00000 -0.00001 -0.00001 -0.00002 1.91142 A32 1.95622 0.00000 0.00000 0.00001 0.00002 1.95624 A33 1.95779 0.00000 0.00001 0.00000 0.00001 1.95780 A34 1.87332 0.00000 -0.00001 0.00000 0.00000 1.87331 A35 1.87811 0.00000 0.00000 -0.00001 -0.00001 1.87810 A36 1.88341 0.00000 0.00000 0.00000 0.00001 1.88342 A37 2.10189 0.00000 0.00000 -0.00001 -0.00001 2.10188 A38 2.13527 0.00000 0.00000 -0.00001 -0.00001 2.13527 A39 2.04599 0.00000 0.00000 0.00002 0.00001 2.04600 A40 2.12270 0.00000 0.00000 -0.00001 -0.00001 2.12269 A41 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A42 2.06877 0.00000 0.00000 0.00001 0.00001 2.06877 A43 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A44 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A45 2.09548 0.00000 0.00000 0.00000 0.00001 2.09548 A46 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A47 2.09747 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12145 0.00000 0.00000 -0.00001 -0.00001 2.12144 A53 2.08995 0.00000 0.00001 0.00000 0.00001 2.08996 A54 2.07178 0.00000 -0.00001 0.00001 0.00000 2.07178 A55 1.94480 0.00000 0.00000 0.00001 0.00001 1.94481 A56 1.94527 0.00000 0.00000 -0.00001 -0.00001 1.94526 A57 1.94537 0.00000 0.00000 0.00000 0.00000 1.94537 A58 1.85799 0.00000 0.00000 0.00000 0.00000 1.85799 A59 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A60 1.88309 0.00000 0.00000 -0.00001 0.00000 1.88308 D1 3.13730 -0.00058 -0.00002 -0.00001 -0.00003 3.13727 D2 -0.03370 0.00058 0.00003 0.00000 0.00003 -0.03367 D3 0.03623 -0.00058 -0.00003 0.00000 -0.00003 0.03620 D4 -3.13478 0.00058 0.00003 0.00001 0.00003 -3.13474 D5 2.14085 0.00000 -0.00002 0.00009 0.00007 2.14092 D6 -2.06952 0.00000 -0.00002 0.00009 0.00007 -2.06945 D7 0.03556 0.00000 -0.00002 0.00008 0.00006 0.03562 D8 -1.03981 0.00000 -0.00001 0.00008 0.00006 -1.03974 D9 1.03301 0.00000 -0.00001 0.00008 0.00007 1.03308 D10 3.13809 0.00000 -0.00001 0.00006 0.00006 3.13815 D11 -1.22173 0.00227 0.00000 0.00000 0.00000 -1.22173 D12 3.05206 0.00117 -0.00001 0.00000 -0.00002 3.05205 D13 0.87529 0.00116 0.00001 -0.00002 -0.00001 0.87528 D14 1.94873 0.00113 -0.00005 0.00000 -0.00006 1.94867 D15 -0.06066 0.00003 -0.00007 -0.00001 -0.00008 -0.06074 D16 -2.23744 0.00003 -0.00005 -0.00002 -0.00007 -2.23751 D17 0.97498 0.00024 0.00002 0.00001 0.00003 0.97501 D18 3.07190 0.00024 0.00001 0.00000 0.00001 3.07191 D19 -1.10547 0.00024 0.00001 0.00001 0.00002 -1.10546 D20 -1.06325 -0.00034 0.00000 0.00002 0.00001 -1.06324 D21 1.03366 -0.00035 -0.00001 0.00001 0.00000 1.03366 D22 3.13948 -0.00035 -0.00001 0.00001 0.00000 3.13948 D23 -3.07595 0.00011 0.00000 0.00003 0.00003 -3.07591 D24 -0.97903 0.00011 0.00000 0.00003 0.00002 -0.97901 D25 1.12678 0.00011 -0.00001 0.00003 0.00002 1.12681 D26 1.06292 0.00028 0.00007 0.00012 0.00019 1.06311 D27 -1.06819 0.00028 0.00005 0.00014 0.00019 -1.06800 D28 -3.12953 0.00028 0.00006 0.00014 0.00020 -3.12933 D29 -3.11059 -0.00040 0.00008 0.00011 0.00019 -3.11040 D30 1.04148 -0.00040 0.00007 0.00013 0.00019 1.04168 D31 -1.01986 -0.00040 0.00007 0.00013 0.00020 -1.01966 D32 -1.11207 0.00012 0.00007 0.00011 0.00019 -1.11188 D33 3.04001 0.00012 0.00006 0.00013 0.00019 3.04020 D34 0.97867 0.00012 0.00006 0.00013 0.00019 0.97886 D35 -3.11906 0.00000 0.00003 -0.00007 -0.00004 -3.11910 D36 -1.03805 0.00000 0.00003 -0.00008 -0.00005 -1.03810 D37 1.05244 0.00000 0.00004 -0.00006 -0.00003 1.05241 D38 -0.94825 0.00000 0.00006 -0.00008 -0.00002 -0.94827 D39 1.13276 0.00000 0.00006 -0.00009 -0.00003 1.13273 D40 -3.05994 0.00000 0.00007 -0.00008 -0.00001 -3.05995 D41 1.10266 0.00000 0.00004 -0.00007 -0.00003 1.10262 D42 -3.09952 0.00000 0.00004 -0.00008 -0.00005 -3.09956 D43 -1.00903 0.00000 0.00005 -0.00007 -0.00002 -1.00905 D44 -2.96022 0.00000 -0.00004 0.00018 0.00014 -2.96008 D45 -0.88315 0.00000 -0.00006 0.00019 0.00013 -0.88301 D46 1.23890 0.00000 -0.00004 0.00020 0.00016 1.23906 D47 1.18537 0.00000 -0.00005 0.00018 0.00012 1.18549 D48 -3.02074 0.00000 -0.00007 0.00019 0.00012 -3.02063 D49 -0.89870 0.00000 -0.00005 0.00020 0.00014 -0.89856 D50 -0.89716 0.00000 -0.00004 0.00017 0.00013 -0.89703 D51 1.17991 0.00000 -0.00005 0.00018 0.00012 1.18004 D52 -2.98123 0.00000 -0.00004 0.00019 0.00015 -2.98108 D53 1.05793 0.00000 0.00000 0.00000 0.00000 1.05793 D54 -2.09287 0.00000 -0.00003 -0.00003 -0.00005 -2.09292 D55 -3.13843 0.00000 -0.00001 0.00002 0.00001 -3.13841 D56 -0.00604 0.00000 -0.00004 -0.00001 -0.00004 -0.00608 D57 -1.06731 0.00000 -0.00002 0.00001 -0.00001 -1.06732 D58 2.06508 0.00000 -0.00005 -0.00001 -0.00006 2.06502 D59 3.13311 0.00000 -0.00003 -0.00004 -0.00006 3.13305 D60 -0.00793 0.00000 -0.00003 -0.00004 -0.00007 -0.00800 D61 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00025 D62 -3.14078 0.00000 0.00000 -0.00002 -0.00002 -3.14080 D63 -3.13122 0.00000 0.00003 0.00004 0.00006 -3.13116 D64 0.00933 0.00000 0.00003 0.00003 0.00006 0.00939 D65 0.00144 0.00000 0.00000 0.00001 0.00001 0.00146 D66 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14118 D67 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D68 3.14084 0.00000 0.00000 0.00001 0.00001 3.14085 D69 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D70 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 D71 0.00101 0.00000 0.00000 0.00002 0.00002 0.00103 D72 -3.14088 0.00000 0.00000 0.00000 0.00001 -3.14087 D73 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D74 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 D75 0.00066 0.00000 0.00000 -0.00002 -0.00002 0.00065 D76 3.14138 0.00000 0.00000 -0.00002 -0.00002 3.14136 D77 -3.14063 0.00000 0.00000 0.00000 -0.00001 -3.14064 D78 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D79 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D80 3.14069 0.00000 0.00000 0.00001 0.00001 3.14070 D81 3.14054 0.00000 0.00000 0.00000 0.00000 3.14055 D82 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-5.919437D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3384 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5191 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1025 -DE/DX = 0.0 ! ! R7 R(3,5) 1.548 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9246 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0979 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0944 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0971 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8925 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8974 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8982 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0961 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0959 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.095 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4064 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3952 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0891 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.5178 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.7145 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7304 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.3904 -DE/DX = 0.0 ! ! A5 A(1,2,34) 116.9001 -DE/DX = 0.0 ! ! A6 A(3,2,34) 114.6904 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.4452 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6615 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 115.4522 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 105.8373 -DE/DX = 0.0008 ! ! A11 A(4,3,9) 107.1124 -DE/DX = -0.0007 ! ! A12 A(5,3,9) 109.8591 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.7904 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.8062 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4433 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7001 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1442 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7465 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.8025 -DE/DX = 0.0 ! ! A20 A(3,9,14) 113.0064 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.4269 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.1381 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1532 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.2584 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3869 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9913 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.3832 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.6178 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7255 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5381 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.5174 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.0833 -DE/DX = 0.0 ! ! A33 A(9,14,17) 112.1733 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3332 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6077 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.9114 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4294 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3422 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2264 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6216 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8468 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5316 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9599 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9781 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0619 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6025 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.176 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2215 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0392 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0655 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8953 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5503 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7455 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7042 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4287 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4558 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4618 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4547 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9169 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8929 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.7543 -DE/DX = -0.0006 ! ! D2 D(29,1,2,34) -1.9309 -DE/DX = 0.0006 ! ! D3 D(33,1,2,3) 2.0757 -DE/DX = -0.0006 ! ! D4 D(33,1,2,34) -179.6095 -DE/DX = 0.0006 ! ! D5 D(2,1,29,30) 122.6616 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.5746 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.0375 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.5765 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1874 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7995 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -70.0 -DE/DX = 0.0023 ! ! D12 D(1,2,3,5) 174.8704 -DE/DX = 0.0012 ! ! D13 D(1,2,3,9) 50.1502 -DE/DX = 0.0012 ! ! D14 D(34,2,3,4) 111.6541 -DE/DX = 0.0011 ! ! D15 D(34,2,3,5) -3.4755 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -128.1958 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 55.8623 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 176.0067 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -63.339 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -60.9198 -DE/DX = -0.0003 ! ! D21 D(4,3,5,7) 59.2246 -DE/DX = -0.0003 ! ! D22 D(4,3,5,8) 179.8789 -DE/DX = -0.0003 ! ! D23 D(9,3,5,6) -176.2387 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.0944 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.5599 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 60.9008 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -61.2027 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -179.3089 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) -178.2238 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 59.6727 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -58.4335 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -63.7168 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 174.1797 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 56.0735 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -178.709 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.4758 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.3002 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -54.3307 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.9025 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -175.3215 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.1776 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.5892 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.8132 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -169.6082 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -50.6006 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 70.9835 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 67.9165 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -173.0759 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -51.4917 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -51.4037 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 67.6039 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -170.8119 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 60.6148 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -119.9125 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -179.8186 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) -0.3459 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -61.1523 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 118.3204 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.5143 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.4546 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0153 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9536 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.4059 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.5345 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0827 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9768 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0855 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9569 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8838 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0738 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0581 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9591 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) -179.9844 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0016 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.038 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) 179.9875 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9448 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0047 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1105 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9484 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9398 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00944489 RMS(Int)= 0.00513025 Iteration 2 RMS(Cart)= 0.00012176 RMS(Int)= 0.00513007 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00513007 Iteration 1 RMS(Cart)= 0.00567961 RMS(Int)= 0.00312006 Iteration 2 RMS(Cart)= 0.00343099 RMS(Int)= 0.00347180 Iteration 3 RMS(Cart)= 0.00207806 RMS(Int)= 0.00396645 Iteration 4 RMS(Cart)= 0.00126064 RMS(Int)= 0.00433704 Iteration 5 RMS(Cart)= 0.00076551 RMS(Int)= 0.00458170 Iteration 6 RMS(Cart)= 0.00046512 RMS(Int)= 0.00473644 Iteration 7 RMS(Cart)= 0.00028271 RMS(Int)= 0.00483253 Iteration 8 RMS(Cart)= 0.00017188 RMS(Int)= 0.00489165 Iteration 9 RMS(Cart)= 0.00010451 RMS(Int)= 0.00492784 Iteration 10 RMS(Cart)= 0.00006355 RMS(Int)= 0.00494994 Iteration 11 RMS(Cart)= 0.00003865 RMS(Int)= 0.00496342 Iteration 12 RMS(Cart)= 0.00002350 RMS(Int)= 0.00497162 Iteration 13 RMS(Cart)= 0.00001429 RMS(Int)= 0.00497662 Iteration 14 RMS(Cart)= 0.00000869 RMS(Int)= 0.00497966 Iteration 15 RMS(Cart)= 0.00000529 RMS(Int)= 0.00498150 Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.00498263 Iteration 17 RMS(Cart)= 0.00000196 RMS(Int)= 0.00498331 Iteration 18 RMS(Cart)= 0.00000119 RMS(Int)= 0.00498373 Iteration 19 RMS(Cart)= 0.00000072 RMS(Int)= 0.00498398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241288 0.750743 0.230963 2 6 0 0.408964 -0.151883 0.975169 3 6 0 1.513441 0.082754 1.991369 4 1 0 2.397422 0.475215 1.461967 5 6 0 1.922613 -1.253647 2.656834 6 1 0 2.227740 -1.988348 1.900261 7 1 0 2.759163 -1.123105 3.350265 8 1 0 1.088961 -1.694182 3.217707 9 14 0 1.104412 1.387711 3.345525 10 6 0 -0.391171 0.816951 4.355062 11 1 0 -0.661246 1.553590 5.120940 12 1 0 -1.259213 0.687608 3.698458 13 1 0 -0.213531 -0.139417 4.859902 14 6 0 0.752958 3.110757 2.632910 15 1 0 0.711461 3.842993 3.448322 16 1 0 1.536965 3.437928 1.939635 17 1 0 -0.204104 3.151225 2.102354 18 6 0 2.629225 1.541795 4.465550 19 6 0 3.865839 1.957421 3.934024 20 6 0 4.999746 2.088862 4.736200 21 6 0 4.924297 1.807239 6.102065 22 6 0 3.711704 1.394196 6.654594 23 6 0 2.581973 1.263446 5.843270 24 1 0 1.648104 0.939142 6.296514 25 1 0 3.644504 1.172750 7.717031 26 1 0 5.805472 1.909123 6.730490 27 1 0 5.941112 2.411085 4.297677 28 1 0 3.950493 2.184912 2.872336 29 6 0 -1.304518 0.416222 -0.777851 30 1 0 -2.247737 0.933514 -0.553598 31 1 0 -1.011045 0.728715 -1.789775 32 1 0 -1.508194 -0.660045 -0.803645 33 1 0 0.018806 1.805833 0.311910 34 1 0 0.130545 -1.200474 0.836978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338434 0.000000 3 C 2.573775 1.519075 0.000000 4 H 2.924736 2.141072 1.102595 0.000000 5 C 3.819018 2.516548 1.547977 2.154558 0.000000 6 H 4.047873 2.745240 2.192713 2.507995 1.097858 7 H 4.716361 3.479625 2.202843 2.500231 1.094396 8 H 4.082629 2.805362 2.200361 3.082365 1.097098 9 Si 3.452121 2.910771 1.924566 2.460146 2.849652 10 C 4.127353 3.605903 3.123081 4.032746 3.539061 11 H 4.973209 4.608840 4.084952 4.889420 4.541885 12 H 3.614372 3.302100 3.311739 4.291619 3.870074 13 H 4.713835 3.934311 3.355633 4.329066 3.264678 14 C 3.511060 3.675766 3.187273 3.319857 4.518483 15 H 4.563019 4.708187 4.111603 4.257934 5.298026 16 H 3.647288 3.884498 3.355655 3.121894 4.761720 17 H 3.043978 3.543575 3.518209 3.786696 4.922731 18 C 5.176615 4.469996 3.081452 3.195753 3.403712 19 C 5.660144 5.015373 3.580790 3.234849 3.964631 20 C 7.039614 6.343625 4.869588 4.482918 4.996487 21 C 7.891090 7.107141 5.612986 5.448844 5.499887 22 C 7.569889 6.749394 5.319577 5.434634 5.118008 23 C 6.303306 5.515753 4.168085 4.455467 4.113865 24 H 6.355802 5.571581 4.391561 4.914220 4.258045 25 H 8.445040 7.594477 6.205862 6.416198 5.870086 26 H 8.952598 8.154371 6.649542 6.436477 6.455570 27 H 7.583995 6.943525 5.508580 4.934226 5.680754 28 H 5.157976 4.647825 3.336823 2.706332 3.997803 29 C 1.503351 2.516315 3.964930 4.327195 4.999990 30 H 2.162124 3.251658 4.620294 5.084294 5.699331 31 H 2.162497 3.230603 4.592097 4.717599 5.684052 32 H 2.160043 2.664189 4.182599 4.655711 4.908942 33 H 1.089686 2.103518 2.832581 2.958207 4.299252 34 H 2.076718 1.093689 2.211718 2.887434 2.554645 6 7 8 9 10 6 H 0.000000 7 H 1.770189 0.000000 8 H 1.766073 1.770106 0.000000 9 Si 3.840368 3.007061 3.084580 0.000000 10 C 4.555705 3.833802 3.128922 1.892538 0.000000 11 H 5.591452 4.690328 4.151330 2.509415 1.096424 12 H 4.749010 4.421229 3.379048 2.490267 1.096064 13 H 4.258852 3.476140 2.609709 2.522386 1.095929 14 C 5.358416 4.739730 4.852042 1.897427 3.088104 15 H 6.220943 5.372599 5.554817 2.488652 3.345879 16 H 5.470210 4.928150 5.307798 2.523296 4.052347 17 H 5.689457 5.348657 5.137509 2.523425 3.249389 18 C 4.382215 2.891788 3.794874 1.898223 3.108118 19 C 4.731665 3.324928 4.643098 2.880343 4.427198 20 C 5.687725 4.154246 5.649025 4.195142 5.552028 21 C 6.271608 4.565865 5.940478 4.729274 5.682156 22 C 6.020585 4.261775 5.313102 4.212831 4.738633 23 C 5.123179 3.455733 4.227319 2.904713 3.354654 24 H 5.313494 3.764000 4.089754 3.033999 2.818299 25 H 6.770124 5.012327 5.915574 5.060468 5.264609 26 H 7.163907 5.468119 6.897023 5.816340 6.725614 27 H 6.236325 4.849009 6.446931 5.034636 6.530113 28 H 4.618323 3.548332 4.832702 2.993261 4.787467 29 C 5.042924 5.993694 5.113416 4.873291 5.228918 30 H 5.881208 6.673746 5.679884 5.162012 5.249321 31 H 5.611464 6.638051 5.946035 5.592920 6.176654 32 H 4.799239 5.973251 4.897543 5.313627 5.481014 33 H 4.668839 5.031882 4.673220 3.249029 4.182469 34 H 2.479827 3.637613 2.613461 3.733621 4.088900 11 12 13 14 15 11 H 0.000000 12 H 1.769447 0.000000 13 H 1.770554 1.768156 0.000000 14 C 3.258072 3.325038 4.056751 0.000000 15 H 3.150133 3.728616 4.325247 1.096718 0.000000 16 H 4.301577 4.298410 4.938582 1.096512 1.766826 17 H 3.445763 3.119329 4.293308 1.095032 1.768738 18 C 3.355127 4.054383 3.326146 3.056237 3.163555 19 C 4.697483 5.285270 4.679235 3.565545 3.706938 20 C 5.699243 6.497307 5.670872 4.848021 4.808846 21 C 5.676727 6.728053 5.632914 5.579809 5.379092 22 C 4.636830 5.826493 4.580432 5.279650 5.027747 23 C 3.335328 4.436949 3.278701 4.130891 3.986058 24 H 2.663197 3.907129 2.587050 4.351918 4.173949 25 H 5.042243 6.358517 4.976887 6.161591 5.827076 26 H 6.673492 7.784285 6.627519 6.615284 6.360930 27 H 6.708517 7.427929 6.685865 5.493445 5.488262 28 H 5.169422 5.483196 5.166432 3.337475 3.684063 29 C 6.041783 4.484757 5.769163 4.809055 5.802367 30 H 5.924680 4.372372 5.881765 4.888598 5.765179 31 H 6.968555 5.493995 6.753361 5.324094 6.332726 32 H 6.381082 4.706070 5.832921 5.580471 6.579015 33 H 4.863422 3.788465 4.951991 2.762037 3.803535 34 H 5.154040 3.699237 4.174703 4.711632 5.709040 16 17 18 19 20 16 H 0.000000 17 H 1.772004 0.000000 18 C 3.341945 4.025260 0.000000 19 C 3.404870 4.620024 1.408715 0.000000 20 C 4.650979 5.928391 2.447837 1.395173 0.000000 21 C 5.608831 6.641121 2.831254 2.417290 1.396636 22 C 5.580069 6.256484 2.446520 2.782532 2.412852 23 C 4.588984 5.031937 1.406351 2.403151 2.784339 24 H 5.023811 5.090675 2.162919 3.396557 3.871685 25 H 6.553706 7.088777 3.426239 3.869863 3.400191 26 H 6.596187 7.686187 3.918345 3.403635 2.158401 27 H 5.100126 6.567415 3.428184 2.155183 1.087336 28 H 2.874908 4.334433 2.167413 1.089082 2.141062 29 C 4.958776 4.121496 6.650902 7.163075 8.540856 30 H 5.178057 4.018552 7.024715 7.652643 9.046702 31 H 5.266944 4.654931 7.282978 7.619422 8.975966 32 H 5.795857 4.967017 7.052003 7.627376 8.977731 33 H 2.760078 2.250658 4.912915 5.286053 6.668149 34 H 4.970779 4.544277 5.189410 5.789336 7.052147 21 22 23 24 25 21 C 0.000000 22 C 1.395090 0.000000 23 C 2.418505 1.397009 0.000000 24 H 3.394826 2.143301 1.087527 0.000000 25 H 2.156052 1.087348 2.155964 2.461312 0.000000 26 H 1.087091 2.157492 3.405143 4.291026 2.487024 27 H 2.157396 3.399909 3.871659 4.959021 4.301147 28 H 3.394420 3.871399 3.398293 4.310213 4.958747 29 C 9.384365 9.019986 7.724107 7.683623 9.860435 30 H 9.823407 9.364038 8.022149 7.880460 10.157709 31 H 9.933411 9.698175 8.453348 8.514895 10.594842 32 H 9.754654 9.332340 8.038082 7.932961 10.124789 33 H 7.588791 7.350958 6.120454 6.262688 8.269359 34 H 7.729653 7.307644 6.094535 6.057019 8.081784 26 27 28 29 30 26 H 0.000000 27 H 2.487758 0.000000 28 H 4.289798 2.458723 0.000000 29 C 10.447769 9.068606 6.638317 0.000000 30 H 10.902474 9.631996 7.191736 1.098883 0.000000 31 H 10.975117 9.392547 6.962230 1.098985 1.760535 32 H 10.809881 9.536640 7.169649 1.095674 1.774508 33 H 8.642589 7.164244 4.707190 2.206758 2.578228 34 H 8.752592 7.666974 5.495045 2.698293 3.484801 31 32 33 34 31 H 0.000000 32 H 1.774335 0.000000 33 H 2.576404 3.107530 0.000000 34 H 3.453234 2.381002 3.053860 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2523891 0.3031072 0.2990420 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.1498846007 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004322 -0.003187 0.002919 Rot= 1.000000 -0.000101 -0.000314 -0.000326 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938390147 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001779916 -0.000230898 -0.001678156 2 6 -0.000642166 -0.000370305 0.001327768 3 6 -0.000084267 0.000037855 0.000107403 4 1 -0.000027788 -0.000384332 0.000152684 5 6 0.000868420 0.000809042 -0.001965201 6 1 0.000061861 -0.000168500 0.000037901 7 1 -0.000001068 0.000047077 -0.000071030 8 1 -0.000082124 0.000359378 -0.000182683 9 14 -0.000783529 -0.000336799 0.000897157 10 6 0.000005675 0.000205363 0.000194134 11 1 -0.000098123 -0.000055677 0.000048480 12 1 -0.000006849 0.000005477 -0.000033646 13 1 0.000020967 -0.000004185 0.000001942 14 6 -0.000027375 -0.000060543 -0.000103504 15 1 0.000033071 -0.000051826 0.000026900 16 1 0.000014933 0.000066709 0.000005009 17 1 0.000011762 -0.000111512 -0.000040217 18 6 0.000009694 0.000052969 -0.000008604 19 6 -0.000003176 -0.000012916 0.000048293 20 6 0.000009908 0.000008609 -0.000006639 21 6 0.000004579 0.000008085 -0.000009084 22 6 -0.000002777 -0.000006159 -0.000004163 23 6 0.000020365 -0.000016516 0.000006668 24 1 0.000000824 0.000001056 0.000007208 25 1 0.000001125 0.000000860 -0.000000320 26 1 -0.000002987 0.000009017 -0.000002644 27 1 -0.000003162 0.000011265 0.000002279 28 1 0.000019079 0.000035964 -0.000001809 29 6 -0.000154473 0.000029620 0.000157803 30 1 -0.000006193 -0.000052285 -0.000051135 31 1 0.000030042 -0.000002486 0.000047473 32 1 0.000000666 0.000029133 -0.000000944 33 1 -0.000073201 0.000055841 0.000128451 34 1 -0.000893630 0.000091620 0.000962225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965201 RMS 0.000414395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001677647 RMS 0.000288365 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 60 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00024 0.00124 0.00143 0.00160 0.00254 Eigenvalues --- 0.00310 0.00936 0.01271 0.02008 0.02028 Eigenvalues --- 0.02057 0.02142 0.02185 0.02423 0.02487 Eigenvalues --- 0.02522 0.02641 0.02736 0.02761 0.03065 Eigenvalues --- 0.03194 0.03557 0.03937 0.04045 0.04447 Eigenvalues --- 0.04926 0.05086 0.05180 0.05297 0.05422 Eigenvalues --- 0.06974 0.07100 0.08488 0.08872 0.11476 Eigenvalues --- 0.11701 0.12052 0.12151 0.12463 0.13004 Eigenvalues --- 0.13141 0.13282 0.13409 0.14028 0.14490 Eigenvalues --- 0.14798 0.14893 0.15244 0.15363 0.15890 Eigenvalues --- 0.15977 0.16089 0.16300 0.16355 0.16759 Eigenvalues --- 0.17108 0.18406 0.18766 0.19329 0.19780 Eigenvalues --- 0.19980 0.21492 0.21915 0.22319 0.24423 Eigenvalues --- 0.28413 0.31620 0.32191 0.32754 0.33495 Eigenvalues --- 0.33678 0.33790 0.33814 0.33949 0.33979 Eigenvalues --- 0.34018 0.34125 0.34187 0.34282 0.34374 Eigenvalues --- 0.34578 0.35016 0.35132 0.35146 0.35161 Eigenvalues --- 0.35362 0.35416 0.36542 0.37040 0.41563 Eigenvalues --- 0.41937 0.46439 0.47068 0.50863 0.67811 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.64343472D-04 EMin= 2.44583926D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03278092 RMS(Int)= 0.00101389 Iteration 2 RMS(Cart)= 0.00125817 RMS(Int)= 0.00007336 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00007336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007336 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52927 -0.00009 0.00000 0.00047 0.00047 2.52975 R2 2.84092 -0.00001 0.00000 -0.00017 -0.00017 2.84075 R3 2.05921 0.00005 0.00000 0.00070 0.00070 2.05991 R4 2.87063 -0.00056 0.00000 -0.00070 -0.00070 2.86994 R5 2.06677 0.00002 0.00000 -0.00053 -0.00053 2.06624 R6 2.08360 -0.00024 0.00000 -0.00102 -0.00102 2.08258 R7 2.92525 -0.00161 0.00000 -0.00016 -0.00016 2.92509 R8 3.63690 0.00069 0.00000 -0.00065 -0.00065 3.63625 R9 2.07465 0.00010 0.00000 -0.00013 -0.00013 2.07452 R10 2.06811 -0.00004 0.00000 0.00023 0.00023 2.06834 R11 2.07321 -0.00017 0.00000 0.00007 0.00007 2.07329 R12 3.57638 0.00012 0.00000 0.00030 0.00030 3.57668 R13 3.58562 -0.00010 0.00000 -0.00208 -0.00208 3.58354 R14 3.58712 0.00008 0.00000 -0.00029 -0.00029 3.58683 R15 2.07194 0.00003 0.00000 0.00000 0.00000 2.07194 R16 2.07126 0.00003 0.00000 0.00016 0.00016 2.07142 R17 2.07101 0.00000 0.00000 -0.00010 -0.00010 2.07091 R18 2.07250 -0.00002 0.00000 -0.00004 -0.00004 2.07245 R19 2.07211 0.00004 0.00000 -0.00002 -0.00002 2.07209 R20 2.06931 0.00000 0.00000 -0.00021 -0.00021 2.06910 R21 2.66209 0.00003 0.00000 -0.00001 -0.00001 2.66208 R22 2.65762 0.00002 0.00000 0.00006 0.00006 2.65768 R23 2.63650 0.00000 0.00000 -0.00006 -0.00006 2.63643 R24 2.05807 0.00001 0.00000 0.00009 0.00009 2.05816 R25 2.63926 -0.00002 0.00000 0.00003 0.00003 2.63929 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63634 0.00000 0.00000 -0.00002 -0.00002 2.63631 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05430 R29 2.63996 0.00000 0.00000 0.00000 0.00000 2.63997 R30 2.05479 0.00000 0.00000 -0.00002 -0.00002 2.05478 R31 2.05513 0.00000 0.00000 0.00002 0.00002 2.05515 R32 2.07659 -0.00003 0.00000 -0.00006 -0.00006 2.07653 R33 2.07678 -0.00004 0.00000 -0.00013 -0.00013 2.07666 R34 2.07052 -0.00003 0.00000 -0.00007 -0.00007 2.07045 A1 2.17324 0.00001 0.00000 0.00131 0.00131 2.17454 A2 2.08945 -0.00003 0.00000 -0.00227 -0.00227 2.08718 A3 2.01985 0.00003 0.00000 0.00083 0.00083 2.02067 A4 2.24085 -0.00030 0.00000 -0.00537 -0.00583 2.23502 A5 2.04053 0.00016 0.00000 0.00268 0.00223 2.04275 A6 2.00172 0.00013 0.00000 0.00340 0.00294 2.00465 A7 1.89304 0.00017 0.00000 0.00301 0.00255 1.89560 A8 1.92454 -0.00033 0.00000 -0.00794 -0.00800 1.91655 A9 2.00523 -0.00017 0.00000 -0.00058 -0.00064 2.00459 A10 1.87736 -0.00074 0.00000 -0.03156 -0.03159 1.84577 A11 1.84095 0.00043 0.00000 0.03473 0.03474 1.87569 A12 1.91673 0.00061 0.00000 0.00158 0.00165 1.91838 A13 1.93366 0.00034 0.00000 0.00081 0.00081 1.93447 A14 1.95138 -0.00002 0.00000 -0.00078 -0.00078 1.95060 A15 1.94506 -0.00059 0.00000 0.00020 0.00020 1.94526 A16 1.87971 -0.00008 0.00000 0.00007 0.00007 1.87978 A17 1.87002 0.00011 0.00000 0.00015 0.00015 1.87017 A18 1.88054 0.00025 0.00000 -0.00045 -0.00045 1.88009 A19 1.91643 0.00025 0.00000 -0.00196 -0.00197 1.91446 A20 1.97235 -0.00024 0.00000 -0.00393 -0.00394 1.96841 A21 1.87494 0.00000 0.00000 0.00208 0.00209 1.87703 A22 1.90480 -0.00003 0.00000 -0.00154 -0.00156 1.90325 A23 1.92254 -0.00010 0.00000 0.00036 0.00036 1.92290 A24 1.87201 0.00012 0.00000 0.00528 0.00529 1.87729 A25 1.94405 0.00018 0.00000 -0.00044 -0.00044 1.94361 A26 1.91972 -0.00006 0.00000 -0.00027 -0.00027 1.91945 A27 1.96147 -0.00004 0.00000 0.00094 0.00094 1.96241 A28 1.87828 -0.00005 0.00000 -0.00053 -0.00053 1.87775 A29 1.88016 -0.00006 0.00000 -0.00010 -0.00010 1.88006 A30 1.87690 0.00003 0.00000 0.00037 0.00037 1.87728 A31 1.91142 -0.00007 0.00000 0.00158 0.00158 1.91299 A32 1.95624 0.00009 0.00000 0.00033 0.00033 1.95657 A33 1.95780 -0.00013 0.00000 -0.00418 -0.00418 1.95362 A34 1.87331 -0.00001 0.00000 0.00025 0.00024 1.87356 A35 1.87810 0.00011 0.00000 0.00172 0.00172 1.87982 A36 1.88342 0.00002 0.00000 0.00053 0.00053 1.88394 A37 2.10188 0.00005 0.00000 -0.00050 -0.00050 2.10138 A38 2.13527 -0.00001 0.00000 0.00052 0.00052 2.13578 A39 2.04600 -0.00004 0.00000 0.00000 0.00000 2.04600 A40 2.12269 0.00002 0.00000 0.00002 0.00002 2.12271 A41 2.09172 0.00002 0.00000 -0.00002 -0.00002 2.09171 A42 2.06877 -0.00004 0.00000 0.00000 0.00000 2.06877 A43 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A44 2.09401 0.00000 0.00000 0.00004 0.00004 2.09405 A45 2.09548 0.00000 0.00000 -0.00002 -0.00002 2.09546 A46 2.08746 0.00000 0.00000 0.00004 0.00004 2.08750 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09826 0.00000 0.00000 -0.00003 -0.00003 2.09823 A49 2.09508 0.00001 0.00000 -0.00002 -0.00002 2.09506 A50 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09257 0.00000 0.00000 0.00002 0.00002 2.09259 A52 2.12144 0.00001 0.00000 -0.00001 -0.00001 2.12143 A53 2.08996 0.00000 0.00000 0.00008 0.00008 2.09004 A54 2.07178 -0.00001 0.00000 -0.00006 -0.00006 2.07172 A55 1.94482 0.00011 0.00000 -0.00015 -0.00015 1.94467 A56 1.94524 -0.00008 0.00000 0.00053 0.00053 1.94576 A57 1.94533 0.00000 0.00000 -0.00012 -0.00012 1.94521 A58 1.85799 -0.00001 0.00000 -0.00001 -0.00001 1.85799 A59 1.88352 -0.00004 0.00000 -0.00030 -0.00030 1.88322 A60 1.88312 0.00002 0.00000 0.00005 0.00005 1.88317 D1 3.11492 -0.00006 0.00000 0.03302 0.03301 -3.13526 D2 -0.01132 0.00022 0.00000 -0.02673 -0.02672 -0.03804 D3 0.01385 -0.00018 0.00000 0.03711 0.03710 0.05095 D4 -3.11239 0.00010 0.00000 -0.02264 -0.02263 -3.13502 D5 2.14091 -0.00005 0.00000 0.00098 0.00098 2.14189 D6 -2.06945 -0.00004 0.00000 0.00122 0.00122 -2.06823 D7 0.03562 -0.00007 0.00000 0.00155 0.00156 0.03718 D8 -1.03975 0.00006 0.00000 -0.00304 -0.00304 -1.04278 D9 1.03308 0.00007 0.00000 -0.00280 -0.00280 1.03028 D10 3.13815 0.00004 0.00000 -0.00246 -0.00246 3.13569 D11 -1.13447 0.00069 0.00000 0.00000 0.00000 -1.13447 D12 3.09715 0.00168 0.00000 0.04087 0.04091 3.13806 D13 0.92007 0.00125 0.00000 0.04570 0.04571 0.96578 D14 1.99206 0.00042 0.00000 0.05864 0.05863 2.05068 D15 -0.05951 0.00140 0.00000 0.09951 0.09953 0.04003 D16 -2.23659 0.00098 0.00000 0.10434 0.10433 -2.13225 D17 0.98445 -0.00019 0.00000 -0.00159 -0.00150 0.98295 D18 3.08135 -0.00008 0.00000 -0.00148 -0.00139 3.07997 D19 -1.09601 -0.00018 0.00000 -0.00245 -0.00236 -1.09837 D20 -1.07677 0.00023 0.00000 0.01774 0.01762 -1.05916 D21 1.02013 0.00034 0.00000 0.01785 0.01773 1.03786 D22 3.12594 0.00024 0.00000 0.01688 0.01676 -3.14048 D23 -3.07183 -0.00019 0.00000 -0.00703 -0.00700 -3.07883 D24 -0.97493 -0.00008 0.00000 -0.00691 -0.00688 -0.98181 D25 1.13088 -0.00018 0.00000 -0.00788 -0.00785 1.12303 D26 1.07382 -0.00017 0.00000 0.00126 0.00121 1.07502 D27 -1.05729 -0.00014 0.00000 0.00739 0.00733 -1.04996 D28 -3.11863 -0.00015 0.00000 0.00182 0.00177 -3.11686 D29 -3.12561 0.00024 0.00000 0.02860 0.02864 -3.09697 D30 1.02647 0.00026 0.00000 0.03473 0.03477 1.06123 D31 -1.03487 0.00026 0.00000 0.02916 0.02920 -1.00567 D32 -1.10736 -0.00010 0.00000 0.01105 0.01107 -1.09629 D33 3.04472 -0.00008 0.00000 0.01718 0.01719 3.06191 D34 0.98338 -0.00008 0.00000 0.01161 0.01163 0.99501 D35 -3.11910 0.00009 0.00000 0.00299 0.00299 -3.11610 D36 -1.03810 0.00010 0.00000 0.00188 0.00188 -1.03622 D37 1.05241 0.00006 0.00000 0.00278 0.00278 1.05519 D38 -0.94827 -0.00007 0.00000 -0.00428 -0.00428 -0.95256 D39 1.13273 -0.00006 0.00000 -0.00540 -0.00540 1.12733 D40 -3.05995 -0.00009 0.00000 -0.00450 -0.00450 -3.06444 D41 1.10262 0.00000 0.00000 0.00142 0.00142 1.10404 D42 -3.09956 0.00001 0.00000 0.00030 0.00030 -3.09926 D43 -1.00905 -0.00002 0.00000 0.00121 0.00121 -1.00785 D44 -2.96008 0.00006 0.00000 -0.03293 -0.03292 -2.99301 D45 -0.88301 0.00005 0.00000 -0.03137 -0.03137 -0.91438 D46 1.23906 0.00005 0.00000 -0.03347 -0.03347 1.20559 D47 1.18549 -0.00008 0.00000 -0.02662 -0.02662 1.15887 D48 -3.02063 -0.00009 0.00000 -0.02506 -0.02506 -3.04569 D49 -0.89856 -0.00009 0.00000 -0.02716 -0.02716 -0.92572 D50 -0.89703 -0.00001 0.00000 -0.02922 -0.02922 -0.92626 D51 1.18003 -0.00002 0.00000 -0.02766 -0.02767 1.15237 D52 -2.98108 -0.00002 0.00000 -0.02977 -0.02977 -3.01085 D53 1.05793 -0.00015 0.00000 0.00255 0.00255 1.06048 D54 -2.09292 -0.00014 0.00000 0.00528 0.00529 -2.08764 D55 -3.13841 0.00010 0.00000 0.00163 0.00163 -3.13678 D56 -0.00608 0.00011 0.00000 0.00437 0.00437 -0.00171 D57 -1.06732 0.00007 0.00000 0.00309 0.00308 -1.06423 D58 2.06502 0.00009 0.00000 0.00582 0.00582 2.07084 D59 3.13305 0.00002 0.00000 0.00268 0.00268 3.13573 D60 -0.00800 0.00002 0.00000 0.00267 0.00267 -0.00533 D61 0.00025 0.00000 0.00000 0.00008 0.00008 0.00033 D62 -3.14080 0.00001 0.00000 0.00007 0.00007 -3.14072 D63 -3.13116 -0.00002 0.00000 -0.00290 -0.00290 -3.13406 D64 0.00939 -0.00001 0.00000 -0.00263 -0.00263 0.00675 D65 0.00146 0.00000 0.00000 -0.00025 -0.00025 0.00120 D66 -3.14118 0.00000 0.00000 0.00001 0.00001 -3.14117 D67 -0.00149 0.00000 0.00000 0.00018 0.00018 -0.00131 D68 3.14085 0.00000 0.00000 -0.00006 -0.00006 3.14079 D69 3.13957 0.00000 0.00000 0.00019 0.00019 3.13976 D70 -0.00128 0.00000 0.00000 -0.00005 -0.00005 -0.00133 D71 0.00103 0.00000 0.00000 -0.00028 -0.00028 0.00075 D72 -3.14087 0.00000 0.00000 -0.00029 -0.00029 -3.14116 D73 -3.14131 0.00000 0.00000 -0.00004 -0.00004 -3.14135 D74 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D75 0.00065 0.00000 0.00000 0.00011 0.00011 0.00075 D76 3.14136 0.00000 0.00000 0.00007 0.00007 3.14142 D77 -3.14064 0.00000 0.00000 0.00012 0.00012 -3.14052 D78 0.00007 0.00000 0.00000 0.00007 0.00007 0.00015 D79 -0.00193 0.00000 0.00000 0.00016 0.00016 -0.00176 D80 3.14070 0.00000 0.00000 -0.00010 -0.00010 3.14060 D81 3.14055 0.00000 0.00000 0.00021 0.00021 3.14075 D82 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.179303 0.001800 NO RMS Displacement 0.032988 0.001200 NO Predicted change in Energy=-2.431624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205050 0.752793 0.204208 2 6 0 0.411455 -0.150188 0.976620 3 6 0 1.516482 0.084581 1.991640 4 1 0 2.414832 0.435804 1.458598 5 6 0 1.916836 -1.257372 2.651072 6 1 0 2.216377 -1.991519 1.891837 7 1 0 2.754861 -1.134731 3.344357 8 1 0 1.080930 -1.694221 3.211548 9 14 0 1.104941 1.384852 3.349050 10 6 0 -0.387007 0.803106 4.357990 11 1 0 -0.661682 1.537470 5.124414 12 1 0 -1.254328 0.669787 3.701087 13 1 0 -0.204066 -0.152579 4.862117 14 6 0 0.736626 3.101934 2.633488 15 1 0 0.659739 3.831562 3.448639 16 1 0 1.529870 3.446938 1.959655 17 1 0 -0.207867 3.120346 2.079911 18 6 0 2.629472 1.545794 4.468235 19 6 0 3.862425 1.971809 3.936441 20 6 0 4.997208 2.105646 4.736924 21 6 0 4.926408 1.815796 6.101333 22 6 0 3.717503 1.392502 6.654155 23 6 0 2.586798 1.259626 5.844534 24 1 0 1.655893 0.927172 6.297999 25 1 0 3.653962 1.164680 7.715460 26 1 0 5.808350 1.919253 6.728415 27 1 0 5.935705 2.435913 4.298240 28 1 0 3.943441 2.205685 2.875809 29 6 0 -1.300819 0.433146 -0.774009 30 1 0 -2.211859 1.008381 -0.558183 31 1 0 -1.008781 0.686951 -1.802561 32 1 0 -1.560959 -0.630903 -0.750689 33 1 0 0.113689 1.794752 0.235127 34 1 0 0.062490 -1.184136 0.907951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338684 0.000000 3 C 2.570038 1.518705 0.000000 4 H 2.921944 2.142243 1.102054 0.000000 5 C 3.811864 2.509146 1.547893 2.129986 0.000000 6 H 4.030217 2.736030 2.193173 2.473657 1.097786 7 H 4.710028 3.473766 2.202305 2.477557 1.094519 8 H 4.084815 2.797702 2.200459 3.064170 1.097137 9 Si 3.464910 2.909586 1.924222 2.488035 2.850911 10 C 4.158070 3.602773 3.120763 4.048665 3.530840 11 H 5.003265 4.604781 4.082837 4.910887 4.536223 12 H 3.651854 3.296955 3.307879 4.306535 3.856521 13 H 4.745083 3.933949 3.355021 4.334601 3.256918 14 C 3.508079 3.664321 3.181912 3.362290 4.516277 15 H 4.555547 4.693278 4.110562 4.309500 5.302232 16 H 3.653759 3.893138 3.362535 3.178230 4.770570 17 H 3.020526 3.506737 3.492425 3.804122 4.899490 18 C 5.181244 4.470718 3.083409 3.214975 3.415797 19 C 5.653310 5.017230 3.584317 3.254926 3.983102 20 C 7.031302 6.344903 4.872036 4.494937 5.014913 21 C 7.889101 7.107219 5.613757 5.455949 5.514180 22 C 7.576112 6.748648 5.319229 5.441143 5.127271 23 C 6.313840 5.515095 4.167865 4.465948 4.120962 24 H 6.373995 5.570135 4.390231 4.923133 4.259155 25 H 8.454616 7.593068 6.204639 6.419894 5.876391 26 H 8.949127 8.154275 6.650051 6.441084 6.469896 27 H 7.569865 6.945388 5.511687 4.945761 5.701300 28 H 5.143765 4.651019 3.342299 2.734522 4.018756 29 C 1.503260 2.517313 3.963268 4.334812 4.994230 30 H 2.161908 3.252642 4.610372 5.079519 5.699042 31 H 2.162739 3.231366 4.597365 4.734908 5.672255 32 H 2.159845 2.665540 4.183650 4.671800 4.905048 33 H 1.090059 2.102681 2.824509 2.939197 4.289941 34 H 2.078107 1.093408 2.213169 2.908768 2.546062 6 7 8 9 10 6 H 0.000000 7 H 1.770273 0.000000 8 H 1.766144 1.769948 0.000000 9 Si 3.841698 3.011736 3.082235 0.000000 10 C 4.546367 3.828055 3.115415 1.892696 0.000000 11 H 5.584491 4.688499 4.139998 2.509216 1.096422 12 H 4.733047 4.411025 3.358811 2.490261 1.096148 13 H 4.250036 3.467487 2.598510 2.523205 1.095876 14 C 5.355649 4.746361 4.843120 1.896328 3.085623 15 H 6.225354 5.391148 5.546882 2.488878 3.330787 16 H 5.482035 4.940617 5.310396 2.522535 4.051701 17 H 5.660697 5.336877 5.110935 2.519150 3.254433 18 C 4.395573 2.909302 3.804595 1.898070 3.108518 19 C 4.753719 3.350798 4.658537 2.879803 4.427329 20 C 5.710893 4.179402 5.665950 4.194697 5.552474 21 C 6.289656 4.584990 5.954728 4.729100 5.683059 22 C 6.031970 4.274149 5.322680 4.212987 4.739912 23 C 5.131371 3.465844 4.233848 2.904999 3.355851 24 H 5.314806 3.766056 4.090045 3.034687 2.820012 25 H 6.778114 5.020181 5.922756 5.060783 5.266191 26 H 7.182541 5.486571 6.911878 5.816163 6.726600 27 H 6.263093 4.876182 6.465891 5.034081 6.530415 28 H 4.644079 3.576400 4.849325 2.992458 4.787156 29 C 5.035514 5.988966 5.107159 4.867549 5.225834 30 H 5.883134 6.670162 5.688355 5.139004 5.247950 31 H 5.587882 6.631312 5.931118 5.611950 6.192939 32 H 4.806504 5.970724 4.879502 5.289437 5.434441 33 H 4.637006 5.022447 4.686957 3.293496 4.269902 34 H 2.501825 3.631443 2.569818 3.693963 4.006738 11 12 13 14 15 11 H 0.000000 12 H 1.769170 0.000000 13 H 1.770445 1.768425 0.000000 14 C 3.256920 3.319489 4.055064 0.000000 15 H 3.133247 3.704619 4.314795 1.096695 0.000000 16 H 4.297054 4.300804 4.938354 1.096501 1.766957 17 H 3.461278 3.119060 4.295663 1.094921 1.769741 18 C 3.355940 4.054603 3.326943 3.061165 3.184990 19 C 4.697603 5.285056 4.680411 3.570083 3.735483 20 C 5.700526 6.497411 5.671728 4.854852 4.842737 21 C 5.679664 6.728745 5.633109 5.588773 5.413369 22 C 4.640946 5.827695 4.580106 5.289003 5.057101 23 C 3.338920 4.438077 3.278473 4.138605 4.008581 24 H 2.668505 3.908911 2.585936 4.359276 4.188874 25 H 5.047501 6.360143 4.976054 6.171730 5.855203 26 H 6.676817 7.785069 6.627571 6.624919 6.397035 27 H 6.709342 7.427810 6.686930 5.499583 5.523177 28 H 5.168161 5.482414 5.168040 3.338509 3.708680 29 C 6.034851 4.481590 5.771642 4.783790 5.764006 30 H 5.913958 4.378686 5.895652 4.823203 5.680761 31 H 6.987621 5.509150 6.765376 5.343886 6.344103 32 H 6.326719 4.648024 5.794268 5.537655 6.517626 33 H 4.957069 3.892287 5.030120 2.801591 3.843622 34 H 5.070515 3.601756 4.095191 4.669297 5.654116 16 17 18 19 20 16 H 0.000000 17 H 1.772245 0.000000 18 C 3.334133 4.029118 0.000000 19 C 3.394776 4.618779 1.408711 0.000000 20 C 4.640552 5.931453 2.447816 1.395140 0.000000 21 C 5.599160 6.650899 2.831224 2.417262 1.396653 22 C 5.571784 6.270381 2.446540 2.782547 2.412881 23 C 4.581890 5.044285 1.406383 2.403174 2.784353 24 H 5.018599 5.106455 2.163005 3.396617 3.871711 25 H 6.545973 7.106178 3.426267 3.869871 3.400207 26 H 6.586371 7.697147 3.918310 3.403601 2.158409 27 H 5.089453 6.567565 3.428176 2.155175 1.087335 28 H 2.864502 4.324744 2.167438 1.089129 2.141070 29 C 4.956678 4.069453 6.645772 7.156459 8.534212 30 H 5.127046 3.928857 6.999440 7.617530 9.011813 31 H 5.311925 4.651501 7.300505 7.636469 8.991633 32 H 5.790334 4.890299 7.038102 7.626033 8.978426 33 H 2.776560 2.294303 4.930552 5.271062 6.649179 34 H 4.970526 4.469356 5.168900 5.794070 7.059400 21 22 23 24 25 21 C 0.000000 22 C 1.395077 0.000000 23 C 2.418480 1.397010 0.000000 24 H 3.394790 2.143272 1.087539 0.000000 25 H 2.156033 1.087340 2.155973 2.461277 0.000000 26 H 1.087086 2.157457 3.405106 4.290965 2.486972 27 H 2.157399 3.399921 3.871673 4.959045 4.301137 28 H 3.394443 3.871461 3.398357 4.310320 4.958802 29 C 9.378720 9.015627 7.720216 7.681113 9.856778 30 H 9.795709 9.344661 8.005311 7.872314 10.143247 31 H 9.948482 9.713476 8.469605 8.530960 10.609530 32 H 9.747946 9.316010 8.017166 7.903147 10.104217 33 H 7.587825 7.372463 6.153704 6.315815 8.299754 34 H 7.721949 7.281280 6.059204 6.004096 8.047222 26 27 28 29 30 26 H 0.000000 27 H 2.487751 0.000000 28 H 4.289813 2.458746 0.000000 29 C 10.441990 9.061239 6.630635 0.000000 30 H 10.874187 9.591949 7.149374 1.098850 0.000000 31 H 10.989513 9.407685 6.979843 1.098919 1.760452 32 H 10.804952 9.544475 7.176080 1.095635 1.774256 33 H 8.637560 7.128523 4.670018 2.207523 2.579902 34 H 8.747784 7.687227 5.515898 2.702444 3.482721 31 32 33 34 31 H 0.000000 32 H 1.774281 0.000000 33 H 2.576690 3.108067 0.000000 34 H 3.463447 2.385946 3.054355 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504081 0.3029067 0.2992812 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0436779457 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.008943 0.004937 -0.004683 Rot= 0.999999 -0.000752 0.000141 -0.001022 Ang= -0.15 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938625635 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002491574 -0.000616487 -0.002465660 2 6 -0.003838168 0.001717832 0.003923583 3 6 0.002531756 -0.004457662 -0.001871144 4 1 -0.001085870 0.003385503 0.000387549 5 6 0.000014101 -0.000025506 -0.000054164 6 1 0.000012363 0.000000402 -0.000012489 7 1 0.000009925 0.000005304 -0.000001874 8 1 0.000007720 -0.000000491 -0.000010545 9 14 -0.000020497 -0.000010004 0.000032929 10 6 0.000024665 0.000005564 0.000001895 11 1 -0.000009141 -0.000009433 0.000001717 12 1 -0.000009212 -0.000015950 0.000002700 13 1 -0.000005354 -0.000012648 0.000000046 14 6 0.000030833 -0.000047673 -0.000031711 15 1 -0.000024575 -0.000014953 0.000008623 16 1 -0.000011470 0.000031031 0.000005643 17 1 -0.000022937 0.000003663 -0.000070105 18 6 -0.000009338 0.000014881 0.000014641 19 6 -0.000001161 0.000012816 -0.000027921 20 6 0.000003287 0.000001466 0.000019555 21 6 0.000008290 0.000018494 -0.000017686 22 6 -0.000012866 0.000001446 -0.000008494 23 6 0.000003022 -0.000021235 -0.000008461 24 1 0.000002148 0.000001021 0.000000947 25 1 -0.000003056 0.000001225 0.000002800 26 1 0.000000147 0.000010732 -0.000000506 27 1 -0.000006707 0.000015198 0.000000233 28 1 -0.000001396 -0.000003474 0.000024056 29 6 -0.000018386 0.000004746 0.000017979 30 1 0.000006403 -0.000002595 -0.000015256 31 1 0.000008898 -0.000004568 -0.000004758 32 1 0.000010985 -0.000007504 0.000005650 33 1 -0.000038861 0.000052471 0.000087909 34 1 -0.000047121 -0.000033613 0.000062319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457662 RMS 0.000930744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730839 RMS 0.000330866 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 60 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-2.43D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 7.3766D-01 6.4824D-01 Trust test= 9.68D-01 RLast= 2.16D-01 DXMaxT set to 6.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00124 0.00144 0.00162 0.00254 Eigenvalues --- 0.00310 0.00962 0.01272 0.02000 0.02027 Eigenvalues --- 0.02057 0.02142 0.02185 0.02426 0.02503 Eigenvalues --- 0.02523 0.02642 0.02736 0.02764 0.03063 Eigenvalues --- 0.03193 0.03554 0.03937 0.04056 0.04446 Eigenvalues --- 0.04919 0.05097 0.05183 0.05305 0.05420 Eigenvalues --- 0.06972 0.07101 0.08480 0.08877 0.11471 Eigenvalues --- 0.11704 0.12034 0.12151 0.12465 0.13009 Eigenvalues --- 0.13135 0.13278 0.13414 0.14023 0.14491 Eigenvalues --- 0.14791 0.14897 0.15248 0.15361 0.15886 Eigenvalues --- 0.15977 0.16089 0.16292 0.16342 0.16758 Eigenvalues --- 0.17105 0.18401 0.18764 0.19332 0.19777 Eigenvalues --- 0.19972 0.21491 0.21914 0.22319 0.24426 Eigenvalues --- 0.28449 0.31614 0.32168 0.32730 0.33487 Eigenvalues --- 0.33678 0.33790 0.33814 0.33946 0.33980 Eigenvalues --- 0.34018 0.34123 0.34186 0.34275 0.34374 Eigenvalues --- 0.34579 0.35014 0.35131 0.35146 0.35161 Eigenvalues --- 0.35362 0.35416 0.36546 0.37029 0.41563 Eigenvalues --- 0.41937 0.46439 0.47068 0.50863 0.67808 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.59618480D-06 EMin= 2.44647029D-04 Quartic linear search produced a step of 0.00547. Iteration 1 RMS(Cart)= 0.01024063 RMS(Int)= 0.00002572 Iteration 2 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52975 -0.00014 0.00000 -0.00020 -0.00020 2.52955 R2 2.84075 -0.00001 0.00000 0.00000 0.00000 2.84075 R3 2.05991 0.00004 0.00000 0.00000 0.00000 2.05991 R4 2.86994 -0.00021 0.00000 -0.00041 -0.00041 2.86953 R5 2.06624 0.00004 0.00000 0.00016 0.00015 2.06639 R6 2.08258 0.00000 -0.00001 0.00004 0.00004 2.08262 R7 2.92509 0.00000 0.00000 -0.00020 -0.00020 2.92489 R8 3.63625 -0.00006 0.00000 0.00003 0.00003 3.63628 R9 2.07452 0.00001 0.00000 0.00002 0.00002 2.07453 R10 2.06834 0.00000 0.00000 -0.00002 -0.00002 2.06832 R11 2.07329 0.00000 0.00000 -0.00001 -0.00001 2.07328 R12 3.57668 0.00000 0.00000 -0.00002 -0.00002 3.57665 R13 3.58354 0.00002 -0.00001 0.00009 0.00008 3.58362 R14 3.58683 0.00000 0.00000 0.00008 0.00008 3.58691 R15 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R16 2.07142 0.00001 0.00000 -0.00001 -0.00001 2.07141 R17 2.07091 0.00000 0.00000 0.00003 0.00003 2.07093 R18 2.07245 0.00000 0.00000 0.00004 0.00004 2.07249 R19 2.07209 0.00001 0.00000 0.00003 0.00003 2.07211 R20 2.06910 0.00005 0.00000 0.00002 0.00001 2.06911 R21 2.66208 0.00001 0.00000 -0.00002 -0.00002 2.66206 R22 2.65768 -0.00001 0.00000 -0.00003 -0.00003 2.65765 R23 2.63643 0.00000 0.00000 0.00004 0.00004 2.63647 R24 2.05816 -0.00002 0.00000 -0.00008 -0.00008 2.05807 R25 2.63929 -0.00002 0.00000 -0.00005 -0.00005 2.63924 R26 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05476 R27 2.63631 0.00002 0.00000 0.00002 0.00002 2.63633 R28 2.05430 0.00000 0.00000 0.00001 0.00001 2.05430 R29 2.63997 0.00000 0.00000 0.00000 0.00000 2.63997 R30 2.05478 0.00000 0.00000 0.00001 0.00001 2.05478 R31 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07653 -0.00001 0.00000 -0.00005 -0.00005 2.07647 R33 2.07666 0.00001 0.00000 0.00004 0.00004 2.07669 R34 2.07045 0.00000 0.00000 0.00001 0.00001 2.07046 A1 2.17454 0.00001 0.00001 0.00002 0.00003 2.17457 A2 2.08718 -0.00003 -0.00001 0.00006 0.00004 2.08722 A3 2.02067 0.00002 0.00000 -0.00005 -0.00004 2.02063 A4 2.23502 -0.00007 -0.00003 0.00051 0.00048 2.23549 A5 2.04275 0.00011 0.00001 -0.00018 -0.00017 2.04258 A6 2.00465 0.00001 0.00002 -0.00038 -0.00037 2.00428 A7 1.89560 0.00006 0.00001 -0.00033 -0.00032 1.89528 A8 1.91655 0.00035 -0.00004 -0.00015 -0.00020 1.91635 A9 2.00459 -0.00047 0.00000 -0.00088 -0.00089 2.00370 A10 1.84577 0.00091 -0.00017 0.00009 -0.00008 1.84569 A11 1.87569 -0.00091 0.00019 -0.00046 -0.00027 1.87542 A12 1.91838 0.00015 0.00001 0.00177 0.00178 1.92015 A13 1.93447 0.00000 0.00000 -0.00005 -0.00004 1.93443 A14 1.95060 0.00000 0.00000 0.00007 0.00007 1.95066 A15 1.94526 0.00000 0.00000 -0.00007 -0.00007 1.94519 A16 1.87978 0.00000 0.00000 0.00008 0.00008 1.87986 A17 1.87017 0.00000 0.00000 0.00002 0.00002 1.87019 A18 1.88009 0.00000 0.00000 -0.00005 -0.00005 1.88004 A19 1.91446 0.00003 -0.00001 0.00055 0.00054 1.91500 A20 1.96841 -0.00011 -0.00002 -0.00131 -0.00133 1.96708 A21 1.87703 0.00004 0.00001 0.00079 0.00080 1.87783 A22 1.90325 0.00004 -0.00001 0.00068 0.00068 1.90392 A23 1.92290 -0.00003 0.00000 -0.00015 -0.00015 1.92276 A24 1.87729 0.00003 0.00003 -0.00059 -0.00056 1.87674 A25 1.94361 0.00000 0.00000 0.00012 0.00012 1.94373 A26 1.91945 0.00001 0.00000 0.00023 0.00023 1.91968 A27 1.96241 0.00001 0.00001 -0.00030 -0.00029 1.96211 A28 1.87775 -0.00001 0.00000 -0.00008 -0.00008 1.87767 A29 1.88006 -0.00001 0.00000 0.00002 0.00002 1.88007 A30 1.87728 -0.00001 0.00000 0.00000 0.00000 1.87728 A31 1.91299 -0.00002 0.00001 -0.00038 -0.00037 1.91262 A32 1.95657 0.00003 0.00000 -0.00049 -0.00049 1.95608 A33 1.95362 0.00002 -0.00002 0.00128 0.00126 1.95488 A34 1.87356 -0.00001 0.00000 -0.00015 -0.00015 1.87340 A35 1.87982 0.00000 0.00001 -0.00012 -0.00012 1.87970 A36 1.88394 -0.00004 0.00000 -0.00017 -0.00017 1.88377 A37 2.10138 -0.00001 0.00000 0.00031 0.00031 2.10169 A38 2.13578 0.00001 0.00000 -0.00029 -0.00028 2.13550 A39 2.04600 0.00000 0.00000 -0.00003 -0.00003 2.04597 A40 2.12271 0.00000 0.00000 0.00005 0.00005 2.12276 A41 2.09171 0.00000 0.00000 -0.00005 -0.00005 2.09165 A42 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 A43 2.09368 0.00000 0.00000 -0.00001 -0.00001 2.09366 A44 2.09405 0.00000 0.00000 -0.00004 -0.00004 2.09400 A45 2.09546 0.00000 0.00000 0.00006 0.00006 2.09552 A46 2.08750 0.00000 0.00000 -0.00004 -0.00004 2.08745 A47 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 A48 2.09823 0.00000 0.00000 0.00003 0.00003 2.09826 A49 2.09506 0.00001 0.00000 0.00006 0.00006 2.09511 A50 2.09554 0.00000 0.00000 -0.00001 -0.00001 2.09553 A51 2.09259 -0.00001 0.00000 -0.00005 -0.00005 2.09254 A52 2.12143 -0.00001 0.00000 -0.00002 -0.00002 2.12142 A53 2.09004 0.00000 0.00000 0.00012 0.00012 2.09015 A54 2.07172 0.00000 0.00000 -0.00010 -0.00010 2.07162 A55 1.94467 0.00002 0.00000 0.00012 0.00012 1.94479 A56 1.94576 -0.00001 0.00000 -0.00011 -0.00011 1.94565 A57 1.94521 -0.00001 0.00000 -0.00007 -0.00007 1.94514 A58 1.85799 0.00000 0.00000 -0.00002 -0.00002 1.85797 A59 1.88322 0.00001 0.00000 0.00017 0.00016 1.88338 A60 1.88317 0.00001 0.00000 -0.00008 -0.00008 1.88309 D1 -3.13526 -0.00070 0.00018 0.00009 0.00027 -3.13498 D2 -0.03804 0.00065 -0.00015 -0.00152 -0.00167 -0.03971 D3 0.05095 -0.00073 0.00020 -0.00075 -0.00055 0.05041 D4 -3.13502 0.00062 -0.00012 -0.00236 -0.00248 -3.13750 D5 2.14189 0.00000 0.00001 0.00261 0.00262 2.14451 D6 -2.06823 0.00000 0.00001 0.00259 0.00260 -2.06563 D7 0.03718 -0.00001 0.00001 0.00236 0.00237 0.03955 D8 -1.04278 0.00002 -0.00002 0.00342 0.00341 -1.03938 D9 1.03028 0.00002 -0.00002 0.00341 0.00339 1.03367 D10 3.13569 0.00001 -0.00001 0.00318 0.00316 3.13885 D11 -1.13447 0.00273 0.00000 0.00000 0.00000 -1.13447 D12 3.13806 0.00142 0.00022 0.00015 0.00038 3.13844 D13 0.96578 0.00130 0.00025 -0.00142 -0.00117 0.96461 D14 2.05068 0.00140 0.00032 0.00158 0.00190 2.05258 D15 0.04003 0.00009 0.00054 0.00173 0.00228 0.04231 D16 -2.13225 -0.00004 0.00057 0.00016 0.00073 -2.13152 D17 0.98295 0.00033 -0.00001 -0.00058 -0.00059 0.98236 D18 3.07997 0.00033 -0.00001 -0.00047 -0.00047 3.07950 D19 -1.09837 0.00033 -0.00001 -0.00053 -0.00054 -1.09891 D20 -1.05916 -0.00042 0.00010 -0.00017 -0.00007 -1.05923 D21 1.03786 -0.00042 0.00010 -0.00005 0.00004 1.03790 D22 -3.14048 -0.00041 0.00009 -0.00012 -0.00003 -3.14051 D23 -3.07883 0.00009 -0.00004 -0.00054 -0.00058 -3.07941 D24 -0.98181 0.00009 -0.00004 -0.00043 -0.00047 -0.98228 D25 1.12303 0.00009 -0.00004 -0.00049 -0.00054 1.12250 D26 1.07502 0.00037 0.00001 -0.00597 -0.00596 1.06906 D27 -1.04996 0.00037 0.00004 -0.00634 -0.00630 -1.05626 D28 -3.11686 0.00037 0.00001 -0.00537 -0.00536 -3.12222 D29 -3.09697 -0.00052 0.00016 -0.00729 -0.00714 -3.10411 D30 1.06123 -0.00052 0.00019 -0.00767 -0.00748 1.05375 D31 -1.00567 -0.00051 0.00016 -0.00669 -0.00653 -1.01220 D32 -1.09629 0.00014 0.00006 -0.00652 -0.00646 -1.10275 D33 3.06191 0.00014 0.00009 -0.00690 -0.00681 3.05510 D34 0.99501 0.00015 0.00006 -0.00592 -0.00586 0.98915 D35 -3.11610 0.00005 0.00002 0.00190 0.00191 -3.11419 D36 -1.03622 0.00005 0.00001 0.00203 0.00204 -1.03418 D37 1.05519 0.00004 0.00002 0.00200 0.00201 1.05721 D38 -0.95256 -0.00004 -0.00002 0.00108 0.00105 -0.95150 D39 1.12733 -0.00004 -0.00003 0.00121 0.00118 1.12851 D40 -3.06444 -0.00004 -0.00002 0.00118 0.00116 -3.06329 D41 1.10404 0.00000 0.00001 0.00069 0.00069 1.10474 D42 -3.09926 0.00000 0.00000 0.00082 0.00082 -3.09844 D43 -1.00785 0.00000 0.00001 0.00079 0.00079 -1.00705 D44 -2.99301 -0.00001 -0.00018 -0.00909 -0.00928 -3.00228 D45 -0.91438 -0.00002 -0.00017 -0.00985 -0.01002 -0.92440 D46 1.20559 -0.00002 -0.00018 -0.00950 -0.00969 1.19590 D47 1.15887 -0.00001 -0.00015 -0.00940 -0.00955 1.14932 D48 -3.04569 -0.00001 -0.00014 -0.01016 -0.01030 -3.05599 D49 -0.92572 -0.00002 -0.00015 -0.00981 -0.00996 -0.93568 D50 -0.92626 -0.00002 -0.00016 -0.00927 -0.00943 -0.93568 D51 1.15237 -0.00002 -0.00015 -0.01003 -0.01018 1.14219 D52 -3.01085 -0.00002 -0.00016 -0.00968 -0.00984 -3.02069 D53 1.06048 -0.00005 0.00001 -0.01022 -0.01021 1.05027 D54 -2.08764 -0.00005 0.00003 -0.01132 -0.01129 -2.09893 D55 -3.13678 0.00000 0.00001 -0.00917 -0.00916 3.13724 D56 -0.00171 0.00000 0.00002 -0.01027 -0.01025 -0.01196 D57 -1.06423 0.00004 0.00002 -0.00878 -0.00876 -1.07299 D58 2.07084 0.00004 0.00003 -0.00988 -0.00985 2.06099 D59 3.13573 0.00000 0.00001 -0.00123 -0.00122 3.13451 D60 -0.00533 0.00000 0.00001 -0.00152 -0.00150 -0.00683 D61 0.00033 0.00000 0.00000 -0.00019 -0.00019 0.00015 D62 -3.14072 -0.00001 0.00000 -0.00047 -0.00047 -3.14119 D63 -3.13406 0.00000 -0.00002 0.00136 0.00135 -3.13272 D64 0.00675 0.00000 -0.00001 0.00118 0.00116 0.00792 D65 0.00120 0.00001 0.00000 0.00030 0.00030 0.00150 D66 -3.14117 0.00000 0.00000 0.00011 0.00011 -3.14106 D67 -0.00131 0.00000 0.00000 -0.00003 -0.00002 -0.00133 D68 3.14079 0.00000 0.00000 0.00005 0.00005 3.14084 D69 3.13976 0.00000 0.00000 0.00025 0.00026 3.14001 D70 -0.00133 0.00000 0.00000 0.00033 0.00033 -0.00100 D71 0.00075 0.00000 0.00000 0.00014 0.00013 0.00089 D72 -3.14116 0.00000 0.00000 0.00011 0.00011 -3.14105 D73 -3.14135 0.00000 0.00000 0.00006 0.00006 -3.14129 D74 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D75 0.00075 0.00000 0.00000 -0.00003 -0.00003 0.00073 D76 3.14142 0.00000 0.00000 -0.00014 -0.00013 3.14129 D77 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D78 0.00015 0.00000 0.00000 -0.00011 -0.00011 0.00004 D79 -0.00176 0.00000 0.00000 -0.00019 -0.00019 -0.00196 D80 3.14060 0.00000 0.00000 -0.00001 -0.00001 3.14059 D81 3.14075 -0.00001 0.00000 -0.00009 -0.00009 3.14066 D82 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.037249 0.001800 NO RMS Displacement 0.010237 0.001200 NO Predicted change in Energy=-1.827428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211622 0.752669 0.207581 2 6 0 0.411710 -0.149037 0.975809 3 6 0 1.519305 0.087870 1.987201 4 1 0 2.414093 0.444018 1.451403 5 6 0 1.927712 -1.254092 2.641404 6 1 0 2.226972 -1.985045 1.878969 7 1 0 2.768057 -1.129968 3.331591 8 1 0 1.095849 -1.695677 3.204170 9 14 0 1.106601 1.384990 3.347293 10 6 0 -0.386703 0.802175 4.353585 11 1 0 -0.662883 1.535916 5.120065 12 1 0 -1.253074 0.668779 3.695452 13 1 0 -0.203899 -0.153726 4.857384 14 6 0 0.740722 3.103238 2.633173 15 1 0 0.653589 3.829890 3.449974 16 1 0 1.540418 3.452361 1.969136 17 1 0 -0.197764 3.121936 2.069470 18 6 0 2.629537 1.544484 4.468920 19 6 0 3.866165 1.960402 3.937690 20 6 0 4.999362 2.094233 4.740452 21 6 0 4.923203 1.814584 6.106675 22 6 0 3.710588 1.401284 6.658959 23 6 0 2.581548 1.268207 5.847049 24 1 0 1.647761 0.943628 6.300292 25 1 0 3.642857 1.181304 7.721662 26 1 0 5.803847 1.918163 6.735564 27 1 0 5.940731 2.416621 4.302070 28 1 0 3.951431 2.185973 2.875638 29 6 0 -1.309820 0.430203 -0.766977 30 1 0 -2.221649 1.003022 -0.548216 31 1 0 -1.021765 0.684814 -1.796472 32 1 0 -1.566923 -0.634574 -0.742922 33 1 0 0.102224 1.796074 0.239776 34 1 0 0.065695 -1.184091 0.907593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338579 0.000000 3 C 2.570042 1.518487 0.000000 4 H 2.921770 2.141831 1.102074 0.000000 5 C 3.811475 2.508708 1.547786 2.129847 0.000000 6 H 4.029313 2.735288 2.193054 2.473494 1.097796 7 H 4.709804 3.473371 2.202248 2.477464 1.094507 8 H 4.084535 2.797451 2.200311 3.064026 1.097131 9 Si 3.463428 2.908615 1.924238 2.487843 2.852588 10 C 4.149995 3.598839 3.121357 4.049123 3.537840 11 H 4.994959 4.600943 4.083335 4.911121 4.543026 12 H 3.641004 3.291928 3.307819 4.305159 3.863399 13 H 4.737328 3.930091 3.356449 4.337267 3.265752 14 C 3.509363 3.665023 3.180552 3.356814 4.516120 15 H 4.553130 4.691680 4.109974 4.307876 5.303212 16 H 3.668931 3.902659 3.364605 3.175135 4.769973 17 H 3.013345 3.502402 3.487212 3.791444 4.898406 18 C 5.182487 4.470861 3.084359 3.219139 3.415319 19 C 5.656915 5.015549 3.580298 3.254160 3.971263 20 C 7.035700 6.344395 4.869977 4.497185 5.005229 21 C 7.892617 7.108809 5.615882 5.463117 5.513424 22 C 7.577910 6.751613 5.324669 5.451229 5.135213 23 C 6.314363 5.517767 4.173726 4.475381 4.131060 24 H 6.372982 5.574213 4.399043 4.934430 4.277359 25 H 8.455895 7.597148 6.212014 6.431921 5.889134 26 H 8.953145 8.156177 6.652385 6.448712 6.469139 27 H 7.575291 6.943823 5.507332 4.945163 5.686499 28 H 5.148194 4.646638 3.332655 2.725116 3.998044 29 C 1.503258 2.517238 3.963159 4.334619 4.993548 30 H 2.161970 3.253379 4.610920 5.079475 5.699600 31 H 2.162675 3.230434 4.596690 4.734110 5.670408 32 H 2.159800 2.665478 4.183336 4.671928 4.904074 33 H 1.090059 2.102614 2.824813 2.939530 4.289958 34 H 2.077971 1.093488 2.212786 2.908856 2.545213 6 7 8 9 10 6 H 0.000000 7 H 1.770322 0.000000 8 H 1.766163 1.769899 0.000000 9 Si 3.842960 3.014249 3.084008 0.000000 10 C 4.552320 3.837989 3.123841 1.892684 0.000000 11 H 5.590451 4.698609 4.148130 2.509298 1.096423 12 H 4.738472 4.420112 3.368894 2.490429 1.096145 13 H 4.258382 3.480462 2.607695 2.522980 1.095891 14 C 5.354286 4.745303 4.845795 1.896367 3.086388 15 H 6.225518 5.393068 5.548685 2.488635 3.326526 16 H 5.481320 4.935698 5.312743 2.522209 4.052515 17 H 5.656580 5.335516 5.115699 2.520155 3.261008 18 C 4.396304 2.909536 3.801373 1.898111 3.108380 19 C 4.742556 3.335203 4.645386 2.880081 4.427340 20 C 5.702170 4.166423 5.653405 4.194939 5.552366 21 C 6.291291 4.584336 5.949379 4.729186 5.682728 22 C 6.042901 4.285672 5.325748 4.212856 4.739353 23 C 5.143446 3.480454 4.239896 2.904805 3.355314 24 H 5.334858 3.790521 4.105668 3.034445 2.819347 25 H 6.794672 5.037855 5.930599 5.060553 5.265456 26 H 7.184398 5.485814 6.906216 5.816251 6.726229 27 H 6.248047 4.856540 6.448973 5.034350 6.530352 28 H 4.622175 3.550173 4.830061 2.992840 4.787340 29 C 5.034218 5.988445 5.106526 4.865996 5.216384 30 H 5.883027 6.670811 5.689391 5.137912 5.237845 31 H 5.584918 6.629722 5.929372 5.610571 6.183873 32 H 4.805385 5.969851 4.878097 5.287364 5.425086 33 H 4.636633 5.022719 4.686923 3.291568 4.260318 34 H 2.501243 3.630628 2.568502 3.692668 4.003097 11 12 13 14 15 11 H 0.000000 12 H 1.769117 0.000000 13 H 1.770468 1.768437 0.000000 14 C 3.257490 3.321182 4.055519 0.000000 15 H 3.128038 3.699764 4.311065 1.096713 0.000000 16 H 4.296004 4.304892 4.938469 1.096515 1.766883 17 H 3.469572 3.126576 4.301449 1.094928 1.769687 18 C 3.356202 4.054601 3.326136 3.060605 3.188370 19 C 4.700051 5.285223 4.677691 3.574386 3.748800 20 C 5.702354 6.497454 5.669295 4.857440 4.854234 21 C 5.679385 6.728541 5.632242 5.587396 5.417483 22 C 4.638272 5.827253 4.581150 5.284289 5.053807 23 C 3.335641 4.437681 3.280250 4.133398 4.003151 24 H 2.661355 3.908398 2.591295 4.351367 4.176505 25 H 5.043159 6.359496 4.978346 6.165139 5.847910 26 H 6.676417 7.784817 6.626710 6.623386 6.401169 27 H 6.712113 7.427905 6.683676 5.504248 5.538706 28 H 5.172226 5.482777 5.164133 3.347956 3.729355 29 C 6.024815 4.469162 5.761724 4.786529 5.761556 30 H 5.902808 4.365613 5.884717 4.827814 5.678354 31 H 6.977941 5.496817 6.756172 5.345736 6.342201 32 H 6.316877 4.636420 5.783812 5.540260 6.514790 33 H 4.946746 3.879346 5.021726 2.800840 3.840024 34 H 5.066971 3.597838 4.090866 4.670597 5.652374 16 17 18 19 20 16 H 0.000000 17 H 1.772153 0.000000 18 C 3.327927 4.029808 0.000000 19 C 3.392676 4.621140 1.408702 0.000000 20 C 4.635623 5.932996 2.447861 1.395160 0.000000 21 C 5.589703 6.650752 2.831271 2.417248 1.396628 22 C 5.559766 6.268914 2.446518 2.782467 2.412838 23 C 4.570853 5.042915 1.406368 2.403129 2.784367 24 H 5.006413 5.104003 2.163061 3.396621 3.871721 25 H 6.532190 7.103781 3.426229 3.869794 3.400171 26 H 6.576429 7.696807 3.918360 3.403599 2.158394 27 H 5.087051 6.569863 3.428186 2.155164 1.087330 28 H 2.870273 4.329175 2.167362 1.089086 2.141053 29 C 4.974294 4.065406 6.646411 7.160043 8.538533 30 H 5.146793 3.929146 6.999918 7.622429 9.016860 31 H 5.329531 4.643710 7.302478 7.641964 8.998434 32 H 5.806363 4.888303 7.037178 7.626301 8.979414 33 H 2.793273 2.279404 4.933181 5.279094 6.657848 34 H 4.979796 4.467800 5.167346 5.789033 7.055444 21 22 23 24 25 21 C 0.000000 22 C 1.395088 0.000000 23 C 2.418529 1.397011 0.000000 24 H 3.394786 2.143210 1.087538 0.000000 25 H 2.156041 1.087344 2.155946 2.461137 0.000000 26 H 1.087089 2.157491 3.405159 4.290948 2.487012 27 H 2.157408 3.399908 3.871682 4.959051 4.301144 28 H 3.394389 3.871339 3.398259 4.310287 4.958683 29 C 9.381587 9.016209 7.719478 7.678357 9.856478 30 H 9.797710 9.343095 8.002528 7.866252 10.139779 31 H 9.953832 9.716111 8.470398 8.529416 10.611319 32 H 9.748697 9.315830 8.016115 7.901378 10.103881 33 H 7.593595 7.374420 6.153634 6.312305 8.300160 34 H 7.721263 7.283380 6.061478 6.009270 8.051256 26 27 28 29 30 26 H 0.000000 27 H 2.487788 0.000000 28 H 4.289778 2.458703 0.000000 29 C 10.445400 9.067060 6.635671 0.000000 30 H 10.876558 9.599374 7.157448 1.098823 0.000000 31 H 10.995716 9.416354 6.986757 1.098937 1.760432 32 H 10.806130 9.546025 7.176467 1.095641 1.774344 33 H 8.643996 7.139711 4.681472 2.207492 2.578808 34 H 8.747320 7.681383 5.507220 2.702252 3.483502 31 32 33 34 31 H 0.000000 32 H 1.774246 0.000000 33 H 2.577704 3.108021 0.000000 34 H 3.462274 2.385709 3.054292 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2524874 0.3030225 0.2989713 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0539599176 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000277 0.000075 0.000020 Rot= 1.000000 0.000054 0.000087 0.000148 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.938626970 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002400509 -0.000479654 -0.002516086 2 6 -0.003972851 0.001532656 0.004012264 3 6 0.002664077 -0.004399289 -0.001901927 4 1 -0.001089387 0.003382854 0.000404389 5 6 0.000009412 -0.000011461 0.000024520 6 1 0.000005912 0.000004283 -0.000005902 7 1 0.000003768 0.000006688 -0.000002820 8 1 0.000005435 -0.000004920 -0.000000666 9 14 -0.000001054 -0.000005238 -0.000005005 10 6 0.000006743 -0.000007177 -0.000011618 11 1 -0.000001076 -0.000012515 0.000005014 12 1 0.000004120 -0.000006431 0.000000038 13 1 0.000003334 -0.000015750 -0.000000164 14 6 0.000007394 -0.000011880 -0.000006565 15 1 -0.000012347 0.000002972 0.000000601 16 1 -0.000000695 0.000003708 0.000003967 17 1 -0.000029425 -0.000005007 0.000017498 18 6 -0.000019355 0.000002904 0.000013158 19 6 0.000006377 0.000004149 -0.000017637 20 6 -0.000011616 0.000008880 -0.000007259 21 6 -0.000004648 0.000012312 0.000001266 22 6 -0.000005000 -0.000006551 0.000000229 23 6 0.000007434 -0.000007166 0.000018821 24 1 -0.000001154 -0.000000078 -0.000010789 25 1 0.000000032 0.000002236 0.000001478 26 1 -0.000003161 0.000008175 0.000000201 27 1 -0.000002740 0.000010898 0.000001623 28 1 -0.000004705 0.000012799 0.000000087 29 6 0.000000017 -0.000009700 0.000003423 30 1 -0.000001209 -0.000007422 -0.000001973 31 1 0.000001991 -0.000001413 -0.000002288 32 1 0.000005839 -0.000003718 -0.000001522 33 1 0.000017761 0.000003838 -0.000008834 34 1 0.000010265 -0.000003981 -0.000007522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399289 RMS 0.000936321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002768709 RMS 0.000333393 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 60 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-06 DEPred=-1.83D-06 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 1.0902D+00 1.3235D-01 Trust test= 7.31D-01 RLast= 4.41D-02 DXMaxT set to 6.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00025 0.00127 0.00145 0.00195 0.00252 Eigenvalues --- 0.00317 0.00950 0.01274 0.02013 0.02028 Eigenvalues --- 0.02057 0.02142 0.02186 0.02429 0.02511 Eigenvalues --- 0.02532 0.02643 0.02736 0.02765 0.03078 Eigenvalues --- 0.03190 0.03572 0.03943 0.04051 0.04444 Eigenvalues --- 0.04894 0.05104 0.05175 0.05312 0.05418 Eigenvalues --- 0.06972 0.07100 0.08486 0.08897 0.11450 Eigenvalues --- 0.11748 0.12133 0.12206 0.12444 0.13006 Eigenvalues --- 0.13122 0.13275 0.13407 0.14023 0.14504 Eigenvalues --- 0.14791 0.14894 0.15253 0.15361 0.15894 Eigenvalues --- 0.15977 0.16088 0.16283 0.16345 0.16757 Eigenvalues --- 0.17110 0.18406 0.18761 0.19325 0.19768 Eigenvalues --- 0.20009 0.21524 0.21914 0.22323 0.24348 Eigenvalues --- 0.28350 0.31456 0.31864 0.32702 0.33486 Eigenvalues --- 0.33678 0.33778 0.33816 0.33946 0.33972 Eigenvalues --- 0.34018 0.34071 0.34177 0.34269 0.34369 Eigenvalues --- 0.34579 0.34988 0.35130 0.35146 0.35161 Eigenvalues --- 0.35358 0.35414 0.36431 0.36766 0.41563 Eigenvalues --- 0.41935 0.46436 0.47073 0.50864 0.67680 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.46893753D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78642 0.21358 Iteration 1 RMS(Cart)= 0.00389409 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52955 0.00000 0.00004 -0.00003 0.00001 2.52956 R2 2.84075 0.00000 0.00000 0.00001 0.00001 2.84075 R3 2.05991 0.00001 0.00000 0.00002 0.00002 2.05993 R4 2.86953 -0.00002 0.00009 -0.00018 -0.00010 2.86943 R5 2.06639 0.00000 -0.00003 0.00004 0.00001 2.06640 R6 2.08262 0.00001 -0.00001 0.00001 0.00000 2.08262 R7 2.92489 0.00002 0.00004 0.00007 0.00011 2.92501 R8 3.63628 -0.00002 -0.00001 -0.00010 -0.00011 3.63618 R9 2.07453 0.00000 0.00000 0.00000 -0.00001 2.07453 R10 2.06832 0.00000 0.00000 0.00002 0.00002 2.06834 R11 2.07328 0.00001 0.00000 0.00000 0.00000 2.07328 R12 3.57665 -0.00001 0.00000 -0.00004 -0.00003 3.57662 R13 3.58362 0.00000 -0.00002 0.00000 -0.00002 3.58360 R14 3.58691 -0.00002 -0.00002 -0.00009 -0.00011 3.58680 R15 2.07194 0.00000 0.00000 0.00001 0.00001 2.07195 R16 2.07141 0.00000 0.00000 0.00000 0.00000 2.07141 R17 2.07093 0.00001 -0.00001 0.00001 0.00000 2.07093 R18 2.07249 0.00000 -0.00001 0.00001 0.00000 2.07249 R19 2.07211 0.00001 -0.00001 0.00001 0.00001 2.07212 R20 2.06911 0.00001 0.00000 0.00004 0.00004 2.06915 R21 2.66206 0.00001 0.00000 0.00002 0.00003 2.66209 R22 2.65765 0.00000 0.00001 -0.00002 -0.00001 2.65764 R23 2.63647 -0.00001 -0.00001 -0.00002 -0.00003 2.63644 R24 2.05807 0.00000 0.00002 0.00000 0.00002 2.05810 R25 2.63924 0.00001 0.00001 0.00000 0.00001 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63633 0.00001 0.00000 0.00002 0.00001 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63997 -0.00001 0.00000 -0.00001 -0.00001 2.63996 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05515 0.00000 0.00000 -0.00001 -0.00001 2.05514 R32 2.07647 0.00000 0.00001 -0.00001 0.00000 2.07648 R33 2.07669 0.00000 -0.00001 0.00001 0.00001 2.07670 R34 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A1 2.17457 -0.00001 -0.00001 -0.00003 -0.00003 2.17454 A2 2.08722 0.00000 -0.00001 -0.00006 -0.00006 2.08716 A3 2.02063 0.00001 0.00001 0.00008 0.00009 2.02071 A4 2.23549 0.00000 -0.00010 -0.00003 -0.00013 2.23536 A5 2.04258 0.00006 0.00004 0.00002 0.00006 2.04264 A6 2.00428 -0.00001 0.00008 -0.00001 0.00007 2.00435 A7 1.89528 0.00001 0.00007 0.00004 0.00011 1.89539 A8 1.91635 0.00036 0.00004 0.00003 0.00007 1.91642 A9 2.00370 -0.00030 0.00019 -0.00004 0.00015 2.00385 A10 1.84569 0.00097 0.00002 -0.00004 -0.00002 1.84567 A11 1.87542 -0.00089 0.00006 0.00004 0.00010 1.87551 A12 1.92015 -0.00006 -0.00038 -0.00003 -0.00041 1.91974 A13 1.93443 0.00000 0.00001 -0.00001 0.00000 1.93443 A14 1.95066 0.00000 -0.00001 -0.00002 -0.00004 1.95063 A15 1.94519 0.00000 0.00001 -0.00001 0.00000 1.94519 A16 1.87986 0.00000 -0.00002 0.00003 0.00001 1.87987 A17 1.87019 0.00000 -0.00001 0.00000 0.00000 1.87019 A18 1.88004 0.00000 0.00001 0.00002 0.00003 1.88007 A19 1.91500 0.00000 -0.00011 -0.00006 -0.00017 1.91483 A20 1.96708 0.00001 0.00028 0.00004 0.00033 1.96741 A21 1.87783 -0.00001 -0.00017 -0.00020 -0.00037 1.87746 A22 1.90392 0.00000 -0.00014 -0.00005 -0.00019 1.90373 A23 1.92276 0.00001 0.00003 0.00012 0.00015 1.92290 A24 1.87674 0.00000 0.00012 0.00015 0.00027 1.87700 A25 1.94373 0.00000 -0.00003 0.00006 0.00003 1.94376 A26 1.91968 0.00000 -0.00005 0.00001 -0.00004 1.91964 A27 1.96211 0.00000 0.00006 0.00001 0.00007 1.96219 A28 1.87767 0.00000 0.00002 -0.00005 -0.00003 1.87764 A29 1.88007 0.00000 0.00000 -0.00001 -0.00002 1.88006 A30 1.87728 0.00000 0.00000 -0.00002 -0.00002 1.87726 A31 1.91262 0.00001 0.00008 -0.00004 0.00004 1.91266 A32 1.95608 0.00000 0.00010 0.00016 0.00027 1.95635 A33 1.95488 -0.00001 -0.00027 -0.00008 -0.00035 1.95453 A34 1.87340 0.00000 0.00003 -0.00004 0.00000 1.87340 A35 1.87970 -0.00001 0.00002 -0.00008 -0.00006 1.87965 A36 1.88377 0.00001 0.00004 0.00007 0.00011 1.88388 A37 2.10169 -0.00003 -0.00007 -0.00020 -0.00026 2.10143 A38 2.13550 0.00001 0.00006 0.00014 0.00020 2.13570 A39 2.04597 0.00001 0.00001 0.00006 0.00007 2.04603 A40 2.12276 -0.00001 -0.00001 -0.00004 -0.00006 2.12270 A41 2.09165 0.00000 0.00001 0.00003 0.00004 2.09170 A42 2.06877 0.00000 0.00000 0.00001 0.00001 2.06879 A43 2.09366 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09400 0.00000 0.00001 0.00001 0.00002 2.09403 A45 2.09552 0.00000 -0.00001 -0.00001 -0.00003 2.09549 A46 2.08745 0.00001 0.00001 0.00003 0.00004 2.08749 A47 2.09747 0.00000 0.00000 -0.00002 -0.00002 2.09745 A48 2.09826 0.00000 -0.00001 -0.00001 -0.00002 2.09824 A49 2.09511 -0.00001 -0.00001 -0.00002 -0.00003 2.09508 A50 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A51 2.09254 0.00000 0.00001 0.00002 0.00003 2.09257 A52 2.12142 0.00000 0.00000 -0.00002 -0.00002 2.12140 A53 2.09015 -0.00001 -0.00002 -0.00007 -0.00009 2.09006 A54 2.07162 0.00001 0.00002 0.00009 0.00011 2.07173 A55 1.94479 0.00000 -0.00003 0.00006 0.00004 1.94482 A56 1.94565 0.00000 0.00002 -0.00002 0.00000 1.94565 A57 1.94514 0.00000 0.00001 -0.00004 -0.00003 1.94511 A58 1.85797 0.00000 0.00000 -0.00001 -0.00001 1.85796 A59 1.88338 0.00000 -0.00003 0.00004 0.00000 1.88338 A60 1.88309 0.00000 0.00002 -0.00002 0.00000 1.88309 D1 -3.13498 -0.00070 -0.00006 0.00008 0.00002 -3.13496 D2 -0.03971 0.00071 0.00036 -0.00047 -0.00012 -0.03982 D3 0.05041 -0.00069 0.00012 0.00029 0.00041 0.05081 D4 -3.13750 0.00072 0.00053 -0.00026 0.00027 -3.13724 D5 2.14451 0.00001 -0.00056 0.00100 0.00044 2.14495 D6 -2.06563 0.00001 -0.00056 0.00101 0.00046 -2.06518 D7 0.03955 0.00000 -0.00051 0.00094 0.00043 0.03998 D8 -1.03938 0.00000 -0.00073 0.00079 0.00007 -1.03931 D9 1.03367 0.00000 -0.00072 0.00081 0.00008 1.03375 D10 3.13885 -0.00001 -0.00068 0.00074 0.00006 3.13891 D11 -1.13447 0.00277 0.00000 0.00000 0.00000 -1.13447 D12 3.13844 0.00141 -0.00008 0.00001 -0.00007 3.13836 D13 0.96461 0.00143 0.00025 0.00006 0.00031 0.96492 D14 2.05258 0.00138 -0.00041 0.00055 0.00014 2.05272 D15 0.04231 0.00002 -0.00049 0.00055 0.00006 0.04237 D16 -2.13152 0.00004 -0.00016 0.00060 0.00045 -2.13107 D17 0.98236 0.00030 0.00013 0.00036 0.00049 0.98285 D18 3.07950 0.00030 0.00010 0.00037 0.00047 3.07997 D19 -1.09891 0.00030 0.00012 0.00038 0.00049 -1.09842 D20 -1.05923 -0.00042 0.00002 0.00032 0.00033 -1.05890 D21 1.03790 -0.00042 -0.00001 0.00033 0.00032 1.03822 D22 -3.14051 -0.00042 0.00001 0.00033 0.00034 -3.14017 D23 -3.07941 0.00013 0.00012 0.00031 0.00043 -3.07898 D24 -0.98228 0.00013 0.00010 0.00032 0.00042 -0.98186 D25 1.12250 0.00013 0.00011 0.00032 0.00044 1.12293 D26 1.06906 0.00035 0.00127 0.00177 0.00304 1.07211 D27 -1.05626 0.00035 0.00135 0.00184 0.00319 -1.05307 D28 -3.12222 0.00035 0.00114 0.00176 0.00291 -3.11931 D29 -3.10411 -0.00048 0.00152 0.00183 0.00335 -3.10075 D30 1.05375 -0.00048 0.00160 0.00190 0.00350 1.05725 D31 -1.01220 -0.00048 0.00140 0.00182 0.00322 -1.00899 D32 -1.10275 0.00015 0.00138 0.00179 0.00317 -1.09958 D33 3.05510 0.00015 0.00145 0.00186 0.00332 3.05842 D34 0.98915 0.00015 0.00125 0.00178 0.00303 0.99218 D35 -3.11419 -0.00001 -0.00041 -0.00101 -0.00142 -3.11561 D36 -1.03418 -0.00001 -0.00044 -0.00103 -0.00147 -1.03564 D37 1.05721 -0.00001 -0.00043 -0.00104 -0.00147 1.05574 D38 -0.95150 0.00000 -0.00023 -0.00102 -0.00125 -0.95275 D39 1.12851 0.00000 -0.00025 -0.00104 -0.00130 1.12721 D40 -3.06329 0.00000 -0.00025 -0.00106 -0.00130 -3.06459 D41 1.10474 0.00000 -0.00015 -0.00080 -0.00095 1.10378 D42 -3.09844 0.00000 -0.00018 -0.00082 -0.00100 -3.09944 D43 -1.00705 0.00000 -0.00017 -0.00084 -0.00100 -1.00806 D44 -3.00228 0.00000 0.00198 -0.00044 0.00154 -3.00074 D45 -0.92440 0.00000 0.00214 -0.00041 0.00173 -0.92267 D46 1.19590 0.00001 0.00207 -0.00026 0.00181 1.19771 D47 1.14932 0.00000 0.00204 -0.00037 0.00167 1.15100 D48 -3.05599 0.00000 0.00220 -0.00034 0.00186 -3.05412 D49 -0.93568 0.00001 0.00213 -0.00019 0.00194 -0.93374 D50 -0.93568 -0.00001 0.00201 -0.00056 0.00145 -0.93424 D51 1.14219 0.00000 0.00217 -0.00053 0.00164 1.14383 D52 -3.02069 0.00000 0.00210 -0.00038 0.00172 -3.01897 D53 1.05027 0.00000 0.00218 0.00020 0.00238 1.05265 D54 -2.09893 0.00001 0.00241 0.00046 0.00287 -2.09606 D55 3.13724 0.00000 0.00196 0.00008 0.00204 3.13928 D56 -0.01196 0.00000 0.00219 0.00034 0.00253 -0.00943 D57 -1.07299 0.00000 0.00187 0.00018 0.00205 -1.07095 D58 2.06099 0.00000 0.00210 0.00044 0.00254 2.06353 D59 3.13451 0.00000 0.00026 0.00017 0.00043 3.13494 D60 -0.00683 0.00000 0.00032 0.00025 0.00057 -0.00626 D61 0.00015 0.00000 0.00004 -0.00008 -0.00004 0.00011 D62 -3.14119 0.00000 0.00010 0.00000 0.00010 -3.14109 D63 -3.13272 0.00000 -0.00029 -0.00018 -0.00047 -3.13318 D64 0.00792 0.00000 -0.00025 -0.00025 -0.00050 0.00742 D65 0.00150 0.00000 -0.00006 0.00007 0.00001 0.00151 D66 -3.14106 0.00000 -0.00002 0.00000 -0.00002 -3.14108 D67 -0.00133 0.00000 0.00001 0.00002 0.00002 -0.00131 D68 3.14084 0.00000 -0.00001 0.00002 0.00001 3.14085 D69 3.14001 0.00000 -0.00005 -0.00006 -0.00012 3.13989 D70 -0.00100 0.00000 -0.00007 -0.00006 -0.00013 -0.00113 D71 0.00089 0.00000 -0.00003 0.00006 0.00003 0.00091 D72 -3.14105 0.00000 -0.00002 0.00001 -0.00002 -3.14107 D73 -3.14129 0.00000 -0.00001 0.00006 0.00004 -3.14125 D74 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 D75 0.00073 0.00000 0.00001 -0.00006 -0.00006 0.00067 D76 3.14129 0.00000 0.00003 0.00000 0.00003 3.14132 D77 -3.14052 0.00000 0.00000 -0.00001 -0.00001 -3.14054 D78 0.00004 0.00000 0.00002 0.00005 0.00008 0.00012 D79 -0.00196 0.00000 0.00004 0.00000 0.00004 -0.00192 D80 3.14059 0.00000 0.00000 0.00007 0.00007 3.14066 D81 3.14066 0.00000 0.00002 -0.00007 -0.00005 3.14061 D82 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.012545 0.001800 NO RMS Displacement 0.003895 0.001200 NO Predicted change in Energy=-2.012553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208374 0.753482 0.206480 2 6 0 0.412000 -0.149088 0.976100 3 6 0 1.518282 0.086344 1.989195 4 1 0 2.414646 0.440684 1.454833 5 6 0 1.923259 -1.256013 2.644861 6 1 0 2.222982 -1.987757 1.883372 7 1 0 2.762367 -1.132846 3.336740 8 1 0 1.089538 -1.696067 3.206073 9 14 0 1.105659 1.384348 3.348389 10 6 0 -0.386801 0.801341 4.355790 11 1 0 -0.662224 1.534802 5.122819 12 1 0 -1.253771 0.668372 3.698358 13 1 0 -0.203762 -0.154804 4.859040 14 6 0 0.738167 3.101962 2.633596 15 1 0 0.652707 3.829330 3.449935 16 1 0 1.536202 3.450739 1.967376 17 1 0 -0.201714 3.119818 2.072155 18 6 0 2.629325 1.544899 4.468779 19 6 0 3.864650 1.963493 3.936587 20 6 0 4.998635 2.097753 4.738139 21 6 0 4.924604 1.815831 6.104019 22 6 0 3.713327 1.399803 6.657206 23 6 0 2.583462 1.266349 5.846515 24 1 0 1.650673 0.939701 6.300315 25 1 0 3.647287 1.178083 7.719654 26 1 0 5.805892 1.919726 6.731951 27 1 0 5.938988 2.422230 4.299114 28 1 0 3.948210 2.190977 2.874795 29 6 0 -1.305538 0.432628 -0.769778 30 1 0 -2.216555 1.007519 -0.553070 31 1 0 -1.015127 0.685861 -1.798954 32 1 0 -1.564911 -0.631589 -0.745381 33 1 0 0.107646 1.796243 0.238581 34 1 0 0.064144 -1.183524 0.907829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338586 0.000000 3 C 2.569920 1.518437 0.000000 4 H 2.921722 2.141870 1.102074 0.000000 5 C 3.811514 2.508775 1.547846 2.129885 0.000000 6 H 4.029622 2.735600 2.193103 2.473400 1.097793 7 H 4.709784 3.473417 2.202283 2.477596 1.094517 8 H 4.084412 2.797317 2.200364 3.064059 1.097131 9 Si 3.463563 2.908667 1.924183 2.487871 2.852179 10 C 4.153420 3.600514 3.121111 4.048917 3.535019 11 H 4.998683 4.602686 4.083165 4.911043 4.540225 12 H 3.645999 3.294499 3.308213 4.306103 3.860911 13 H 4.740392 3.931465 3.355532 4.335814 3.261819 14 C 3.507447 3.663741 3.180845 3.358937 4.516250 15 H 4.552175 4.691013 4.110100 4.309034 5.303127 16 H 3.663263 3.899386 3.364514 3.177231 4.770987 17 H 3.013359 3.501960 3.488156 3.795284 4.898102 18 C 5.181319 4.470451 3.083851 3.217025 3.416184 19 C 5.653968 5.014806 3.580708 3.252777 3.975270 20 C 7.032492 6.343379 4.869837 4.494772 5.008742 21 C 7.890311 7.107746 5.614796 5.459473 5.514532 22 C 7.576895 6.750763 5.322944 5.447125 5.133870 23 C 6.314062 5.517214 4.172042 4.471811 4.129015 24 H 6.373818 5.573782 4.396761 4.930656 4.272916 25 H 8.455424 7.596314 6.209889 6.427375 5.886478 26 H 8.950603 8.154991 6.651212 6.444850 6.470275 27 H 7.571290 6.942744 5.507697 4.943424 5.691406 28 H 5.144267 4.646044 3.334414 2.726103 4.004377 29 C 1.503261 2.517224 3.963054 4.334596 4.993636 30 H 2.162000 3.253522 4.610931 5.079468 5.699860 31 H 2.162681 3.230287 4.596483 4.733982 5.670316 32 H 2.159781 2.665423 4.183230 4.672000 4.904180 33 H 1.090069 2.102589 2.824588 2.939227 4.289861 34 H 2.078016 1.093491 2.212789 2.908973 2.545357 6 7 8 9 10 6 H 0.000000 7 H 1.770335 0.000000 8 H 1.766159 1.769929 0.000000 9 Si 3.842627 3.013484 3.083742 0.000000 10 C 4.550043 3.833641 3.120652 1.892667 0.000000 11 H 5.588100 4.694066 4.145009 2.509312 1.096429 12 H 4.736772 4.416392 3.365117 2.490383 1.096145 13 H 4.254809 3.474462 2.603923 2.523021 1.095891 14 C 5.354694 4.746093 4.844818 1.896359 3.086157 15 H 6.225623 5.393206 5.547999 2.488657 3.327141 16 H 5.482333 4.938410 5.312578 2.522407 4.052378 17 H 5.657041 5.335738 5.113301 2.519891 3.259537 18 C 4.396488 2.910247 3.803844 1.898054 3.108482 19 C 4.745856 3.340982 4.650514 2.879830 4.427321 20 C 5.704852 4.171521 5.658740 4.194713 5.552459 21 C 6.291256 4.585608 5.953088 4.729061 5.683003 22 C 6.040380 4.283006 5.327195 4.212890 4.739802 23 C 5.140589 3.476653 4.240242 2.904903 3.355735 24 H 5.329816 3.783398 4.103228 3.034571 2.819862 25 H 6.790683 5.033231 5.930871 5.060670 5.266060 26 H 7.184316 5.487140 6.910121 5.816125 6.726542 27 H 6.252399 4.863708 6.455407 5.034099 6.530399 28 H 4.628299 3.559131 4.836410 2.992497 4.787145 29 C 5.034672 5.988493 5.106380 4.866101 5.220294 30 H 5.883657 6.670941 5.689533 5.138141 5.242844 31 H 5.585079 6.629669 5.929037 5.610771 6.187811 32 H 4.806004 5.969950 4.877827 5.287239 5.427999 33 H 4.636663 5.022519 4.686827 3.291898 4.264472 34 H 2.501811 3.630783 2.568279 3.692567 4.003933 11 12 13 14 15 11 H 0.000000 12 H 1.769101 0.000000 13 H 1.770462 1.768423 0.000000 14 C 3.257809 3.320225 4.055410 0.000000 15 H 3.129288 3.699733 4.311895 1.096713 0.000000 16 H 4.296593 4.303698 4.938535 1.096518 1.766883 17 H 3.468558 3.124251 4.299986 1.094948 1.769667 18 C 3.355915 4.054662 3.326811 3.060853 3.188053 19 C 4.699310 5.285105 4.678683 3.573345 3.746299 20 C 5.701773 6.497450 5.670411 4.856864 4.852311 21 C 5.679294 6.728758 5.633251 5.587864 5.417328 22 C 4.638752 5.827679 4.581898 5.285675 5.055352 23 C 3.336207 4.438075 3.280762 4.134905 4.005032 24 H 2.662731 3.908912 2.591167 4.353489 4.179779 25 H 5.044074 6.360110 4.978984 6.167032 5.850395 26 H 6.676376 7.785076 6.627775 6.623898 6.401057 27 H 6.711335 7.427834 6.684908 5.503138 5.535865 28 H 5.171100 5.482444 5.165151 3.345511 3.724960 29 C 6.029207 4.474650 5.765637 4.783829 5.760059 30 H 5.908442 4.372255 5.890099 4.824097 5.676208 31 H 6.982563 5.502517 6.759727 5.344069 6.341443 32 H 6.320116 4.640423 5.787019 5.537242 6.512934 33 H 4.951448 3.885307 5.025157 2.799741 3.839704 34 H 5.067845 3.599094 4.091712 4.668829 5.651320 16 17 18 19 20 16 H 0.000000 17 H 1.772241 0.000000 18 C 3.329289 4.029759 0.000000 19 C 3.392840 4.620445 1.408715 0.000000 20 C 4.636394 5.932598 2.447822 1.395146 0.000000 21 C 5.591602 6.650973 2.831205 2.417244 1.396635 22 C 5.562438 6.269664 2.446493 2.782520 2.412876 23 C 4.573405 5.043644 1.406361 2.403181 2.784384 24 H 5.009269 5.105055 2.162995 3.396624 3.871735 25 H 6.535316 7.104885 3.426221 3.869847 3.400201 26 H 6.578406 7.697093 3.918293 3.403586 2.158390 27 H 5.087176 6.569185 3.428173 2.155167 1.087333 28 H 2.868483 4.327684 2.167409 1.089097 2.141059 29 C 4.967544 4.063988 6.645508 7.157113 8.535361 30 H 5.138595 3.925965 6.999307 7.619184 9.013572 31 H 5.323445 4.644488 7.300990 7.638128 8.994018 32 H 5.800117 4.885680 7.036774 7.624658 8.977663 33 H 2.786909 2.282443 4.931188 5.274306 6.652722 34 H 4.976544 4.465992 5.167670 5.789727 7.056008 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418509 1.397006 0.000000 24 H 3.394814 2.143270 1.087533 0.000000 25 H 2.156047 1.087344 2.155960 2.461263 0.000000 26 H 1.087088 2.157483 3.405136 4.290991 2.486999 27 H 2.157400 3.399930 3.871701 4.959067 4.301150 28 H 3.394402 3.871403 3.398323 4.310285 4.958747 29 C 9.379605 9.015793 7.719763 7.680008 9.856806 30 H 9.796242 9.343740 8.003865 7.869495 10.141583 31 H 9.950589 9.714661 8.469947 8.530480 10.610574 32 H 9.747715 9.315828 8.016499 7.902580 10.104392 33 H 7.589916 7.372710 6.152998 6.313416 8.299255 34 H 7.721437 7.283231 6.061309 6.008666 8.050905 26 27 28 29 30 26 H 0.000000 27 H 2.487755 0.000000 28 H 4.289780 2.458731 0.000000 29 C 10.443171 9.062855 6.631483 0.000000 30 H 10.874894 9.594685 7.152284 1.098824 0.000000 31 H 10.992046 9.410692 6.981692 1.098940 1.760432 32 H 10.805019 9.543649 7.174054 1.095640 1.774344 33 H 8.639972 7.133326 4.674973 2.207560 2.578897 34 H 8.747470 7.682191 5.508374 2.702284 3.483746 31 32 33 34 31 H 0.000000 32 H 1.774247 0.000000 33 H 2.577812 3.108054 0.000000 34 H 3.462095 2.385698 3.054308 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2514966 0.3030281 0.2991150 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0698827261 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000156 -0.000127 0.000086 Rot= 1.000000 -0.000021 -0.000042 -0.000071 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.938627174 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002423537 -0.000498868 -0.002530422 2 6 -0.003997634 0.001541901 0.004006488 3 6 0.002667756 -0.004428236 -0.001885209 4 1 -0.001088901 0.003387483 0.000405277 5 6 0.000009335 0.000002700 0.000002379 6 1 0.000009772 0.000004457 -0.000005285 7 1 0.000006388 0.000003881 -0.000004359 8 1 0.000006922 -0.000002865 -0.000002139 9 14 -0.000005582 -0.000001541 -0.000004787 10 6 0.000003478 -0.000004202 0.000003273 11 1 -0.000001121 -0.000011393 -0.000000349 12 1 -0.000000239 -0.000010856 -0.000002892 13 1 0.000003845 -0.000010105 0.000000447 14 6 -0.000003292 -0.000008070 -0.000001867 15 1 -0.000010357 -0.000000932 0.000005680 16 1 -0.000008516 0.000002013 0.000005288 17 1 -0.000009512 -0.000003854 0.000003473 18 6 -0.000005300 0.000004897 -0.000003307 19 6 -0.000002169 0.000008231 -0.000004290 20 6 -0.000002606 0.000009123 0.000001873 21 6 -0.000002751 0.000006198 0.000001292 22 6 -0.000001172 0.000001372 -0.000001027 23 6 0.000004485 -0.000002198 0.000004739 24 1 -0.000000377 -0.000003946 0.000001261 25 1 -0.000000350 0.000000588 0.000000675 26 1 -0.000002672 0.000008907 0.000000540 27 1 -0.000004396 0.000012759 0.000001610 28 1 -0.000005095 0.000005997 0.000006784 29 6 0.000001043 -0.000004222 0.000003487 30 1 0.000000575 -0.000007785 -0.000000324 31 1 0.000001113 -0.000000909 -0.000001756 32 1 0.000005273 -0.000003902 -0.000002025 33 1 0.000000613 0.000003991 0.000000815 34 1 0.000007906 -0.000000615 -0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428236 RMS 0.000939563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002767151 RMS 0.000333136 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 60 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.03D-07 DEPred=-2.01D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.31D-02 DXMaxT set to 6.48D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00025 0.00128 0.00145 0.00202 0.00252 Eigenvalues --- 0.00314 0.00961 0.01261 0.02004 0.02027 Eigenvalues --- 0.02057 0.02142 0.02185 0.02429 0.02508 Eigenvalues --- 0.02536 0.02643 0.02737 0.02764 0.03073 Eigenvalues --- 0.03192 0.03566 0.03940 0.04031 0.04443 Eigenvalues --- 0.04884 0.05098 0.05165 0.05308 0.05416 Eigenvalues --- 0.06971 0.07100 0.08491 0.08888 0.11455 Eigenvalues --- 0.11733 0.12109 0.12198 0.12430 0.13005 Eigenvalues --- 0.13122 0.13274 0.13364 0.14025 0.14490 Eigenvalues --- 0.14783 0.14893 0.15251 0.15361 0.15891 Eigenvalues --- 0.15977 0.16087 0.16286 0.16343 0.16757 Eigenvalues --- 0.17094 0.18404 0.18764 0.19314 0.19772 Eigenvalues --- 0.19979 0.21534 0.21916 0.22336 0.24291 Eigenvalues --- 0.28220 0.31347 0.31818 0.32734 0.33487 Eigenvalues --- 0.33676 0.33773 0.33815 0.33947 0.33955 Eigenvalues --- 0.34015 0.34077 0.34176 0.34270 0.34369 Eigenvalues --- 0.34580 0.34962 0.35129 0.35146 0.35162 Eigenvalues --- 0.35358 0.35412 0.36285 0.36762 0.41566 Eigenvalues --- 0.41936 0.46455 0.47059 0.50861 0.67648 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.18147984D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01260 -0.01186 -0.00075 Iteration 1 RMS(Cart)= 0.00023301 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52956 0.00000 0.00000 0.00000 0.00000 2.52956 R2 2.84075 0.00000 0.00000 -0.00001 -0.00001 2.84075 R3 2.05993 0.00001 0.00000 0.00001 0.00001 2.05994 R4 2.86943 0.00000 0.00000 -0.00001 -0.00001 2.86942 R5 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R6 2.08262 0.00000 0.00000 0.00001 0.00001 2.08263 R7 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R8 3.63618 0.00000 0.00000 0.00000 0.00000 3.63617 R9 2.07453 0.00000 0.00000 0.00000 0.00000 2.07453 R10 2.06834 0.00000 0.00000 -0.00001 -0.00001 2.06833 R11 2.07328 0.00000 0.00000 0.00001 0.00001 2.07328 R12 3.57662 0.00000 0.00000 0.00000 0.00000 3.57662 R13 3.58360 0.00000 0.00000 -0.00001 -0.00001 3.58359 R14 3.58680 0.00000 0.00000 0.00001 0.00001 3.58681 R15 2.07195 0.00000 0.00000 -0.00001 0.00000 2.07195 R16 2.07141 0.00000 0.00000 0.00001 0.00001 2.07142 R17 2.07093 0.00000 0.00000 0.00001 0.00001 2.07094 R18 2.07249 0.00000 0.00000 0.00001 0.00001 2.07250 R19 2.07212 0.00000 0.00000 0.00000 0.00000 2.07212 R20 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 R21 2.66209 0.00000 0.00000 0.00000 0.00000 2.66209 R22 2.65764 0.00001 0.00000 0.00001 0.00001 2.65765 R23 2.63644 0.00000 0.00000 0.00000 0.00000 2.63645 R24 2.05810 -0.00001 0.00000 -0.00001 -0.00001 2.05808 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63996 0.00000 0.00000 0.00000 0.00000 2.63995 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05514 R32 2.07648 0.00000 0.00000 0.00000 0.00000 2.07647 R33 2.07670 0.00000 0.00000 0.00001 0.00001 2.07670 R34 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A1 2.17454 0.00000 0.00000 0.00000 0.00000 2.17454 A2 2.08716 0.00000 0.00000 -0.00001 -0.00001 2.08715 A3 2.02071 0.00000 0.00000 0.00000 0.00001 2.02072 A4 2.23536 0.00001 0.00000 -0.00003 -0.00003 2.23533 A5 2.04264 0.00005 0.00000 0.00001 0.00001 2.04265 A6 2.00435 -0.00001 0.00000 0.00002 0.00003 2.00438 A7 1.89539 0.00002 0.00000 0.00000 0.00000 1.89539 A8 1.91642 0.00035 0.00000 0.00003 0.00003 1.91645 A9 2.00385 -0.00031 0.00000 -0.00003 -0.00003 2.00383 A10 1.84567 0.00096 0.00000 0.00003 0.00003 1.84570 A11 1.87551 -0.00090 0.00000 0.00000 0.00000 1.87551 A12 1.91974 -0.00004 0.00000 -0.00002 -0.00003 1.91971 A13 1.93443 0.00000 0.00000 -0.00001 -0.00001 1.93442 A14 1.95063 0.00000 0.00000 -0.00001 -0.00001 1.95062 A15 1.94519 0.00000 0.00000 0.00001 0.00001 1.94520 A16 1.87987 0.00000 0.00000 0.00000 0.00000 1.87987 A17 1.87019 0.00000 0.00000 0.00000 0.00000 1.87020 A18 1.88007 0.00000 0.00000 0.00000 0.00000 1.88007 A19 1.91483 0.00000 0.00000 0.00001 0.00001 1.91483 A20 1.96741 0.00000 0.00000 0.00001 0.00001 1.96741 A21 1.87746 0.00000 0.00000 -0.00003 -0.00004 1.87742 A22 1.90373 0.00000 0.00000 0.00000 0.00000 1.90373 A23 1.92290 0.00000 0.00000 -0.00001 -0.00001 1.92290 A24 1.87700 0.00000 0.00000 0.00002 0.00003 1.87703 A25 1.94376 0.00000 0.00000 0.00000 0.00000 1.94376 A26 1.91964 0.00000 0.00000 -0.00001 -0.00001 1.91963 A27 1.96219 0.00000 0.00000 0.00001 0.00001 1.96219 A28 1.87764 0.00000 0.00000 0.00000 0.00000 1.87764 A29 1.88006 0.00000 0.00000 0.00000 0.00000 1.88005 A30 1.87726 0.00000 0.00000 0.00000 0.00000 1.87726 A31 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A32 1.95635 0.00000 0.00000 0.00000 0.00001 1.95636 A33 1.95453 0.00000 0.00000 0.00001 0.00000 1.95453 A34 1.87340 0.00000 0.00000 -0.00001 -0.00001 1.87339 A35 1.87965 0.00000 0.00000 -0.00002 -0.00002 1.87963 A36 1.88388 0.00000 0.00000 0.00002 0.00002 1.88390 A37 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A38 2.13570 0.00000 0.00000 0.00002 0.00002 2.13572 A39 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 A40 2.12270 0.00000 0.00000 0.00000 0.00000 2.12270 A41 2.09170 0.00000 0.00000 -0.00001 -0.00001 2.09169 A42 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A43 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A44 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A45 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A46 2.08749 0.00000 0.00000 0.00000 0.00000 2.08749 A47 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09824 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09553 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 A53 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A54 2.07173 0.00000 0.00000 -0.00001 -0.00001 2.07172 A55 1.94482 0.00000 0.00000 0.00001 0.00001 1.94483 A56 1.94565 0.00000 0.00000 -0.00001 -0.00001 1.94565 A57 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A58 1.85796 0.00000 0.00000 0.00000 0.00000 1.85796 A59 1.88338 0.00000 0.00000 0.00000 0.00000 1.88339 A60 1.88309 0.00000 0.00000 0.00000 0.00000 1.88308 D1 -3.13496 -0.00071 0.00000 -0.00004 -0.00004 -3.13500 D2 -0.03982 0.00071 0.00000 0.00002 0.00001 -0.03981 D3 0.05081 -0.00071 0.00000 0.00002 0.00002 0.05083 D4 -3.13724 0.00071 0.00000 0.00007 0.00007 -3.13716 D5 2.14495 0.00000 0.00001 0.00003 0.00003 2.14498 D6 -2.06518 0.00000 0.00001 0.00003 0.00003 -2.06515 D7 0.03998 0.00000 0.00001 0.00002 0.00002 0.04001 D8 -1.03931 0.00000 0.00000 -0.00003 -0.00002 -1.03934 D9 1.03375 0.00000 0.00000 -0.00003 -0.00003 1.03372 D10 3.13891 0.00000 0.00000 -0.00004 -0.00003 3.13887 D11 -1.13447 0.00277 0.00000 0.00000 0.00000 -1.13446 D12 3.13836 0.00142 0.00000 -0.00005 -0.00005 3.13832 D13 0.96492 0.00142 0.00000 -0.00002 -0.00002 0.96491 D14 2.05272 0.00138 0.00000 -0.00005 -0.00005 2.05268 D15 0.04237 0.00003 0.00000 -0.00010 -0.00010 0.04227 D16 -2.13107 0.00003 0.00001 -0.00007 -0.00006 -2.13114 D17 0.98285 0.00030 0.00001 -0.00005 -0.00004 0.98281 D18 3.07997 0.00030 0.00001 -0.00006 -0.00005 3.07992 D19 -1.09842 0.00030 0.00001 -0.00005 -0.00004 -1.09847 D20 -1.05890 -0.00042 0.00000 -0.00008 -0.00007 -1.05897 D21 1.03822 -0.00043 0.00000 -0.00009 -0.00008 1.03814 D22 -3.14017 -0.00042 0.00000 -0.00008 -0.00008 -3.14025 D23 -3.07898 0.00013 0.00001 -0.00008 -0.00008 -3.07905 D24 -0.98186 0.00013 0.00000 -0.00009 -0.00009 -0.98194 D25 1.12293 0.00013 0.00001 -0.00008 -0.00008 1.12285 D26 1.07211 0.00035 0.00003 0.00004 0.00007 1.07218 D27 -1.05307 0.00035 0.00004 0.00002 0.00006 -1.05302 D28 -3.11931 0.00034 0.00003 0.00001 0.00004 -3.11927 D29 -3.10075 -0.00049 0.00004 0.00002 0.00005 -3.10070 D30 1.05725 -0.00049 0.00004 0.00000 0.00004 1.05729 D31 -1.00899 -0.00049 0.00004 -0.00001 0.00003 -1.00896 D32 -1.09958 0.00014 0.00004 0.00004 0.00007 -1.09951 D33 3.05842 0.00014 0.00004 0.00002 0.00006 3.05848 D34 0.99218 0.00014 0.00003 0.00001 0.00005 0.99223 D35 -3.11561 0.00000 -0.00002 0.00022 0.00021 -3.11540 D36 -1.03564 0.00000 -0.00002 0.00022 0.00020 -1.03544 D37 1.05574 0.00000 -0.00002 0.00022 0.00020 1.05594 D38 -0.95275 0.00000 -0.00001 0.00024 0.00022 -0.95253 D39 1.12721 0.00000 -0.00002 0.00024 0.00022 1.12743 D40 -3.06459 0.00000 -0.00002 0.00023 0.00022 -3.06437 D41 1.10378 0.00000 -0.00001 0.00026 0.00025 1.10403 D42 -3.09944 0.00000 -0.00001 0.00026 0.00025 -3.09919 D43 -1.00806 0.00000 -0.00001 0.00026 0.00025 -1.00781 D44 -3.00074 0.00000 0.00001 0.00002 0.00003 -3.00071 D45 -0.92267 0.00000 0.00001 0.00001 0.00002 -0.92265 D46 1.19771 0.00000 0.00002 0.00004 0.00005 1.19776 D47 1.15100 0.00000 0.00001 0.00000 0.00001 1.15101 D48 -3.05412 0.00000 0.00002 -0.00001 0.00000 -3.05412 D49 -0.93374 0.00000 0.00002 0.00002 0.00004 -0.93370 D50 -0.93424 0.00000 0.00001 0.00000 0.00001 -0.93423 D51 1.14383 0.00000 0.00001 -0.00001 0.00000 1.14383 D52 -3.01897 0.00000 0.00001 0.00002 0.00003 -3.01894 D53 1.05265 0.00000 0.00002 -0.00037 -0.00035 1.05230 D54 -2.09606 0.00000 0.00003 -0.00030 -0.00027 -2.09632 D55 3.13928 0.00000 0.00002 -0.00038 -0.00037 3.13891 D56 -0.00943 0.00000 0.00002 -0.00031 -0.00028 -0.00971 D57 -1.07095 0.00000 0.00002 -0.00037 -0.00035 -1.07130 D58 2.06353 0.00000 0.00002 -0.00030 -0.00027 2.06326 D59 3.13494 0.00000 0.00000 0.00007 0.00008 3.13502 D60 -0.00626 0.00000 0.00001 0.00004 0.00004 -0.00622 D61 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D62 -3.14109 0.00000 0.00000 -0.00004 -0.00004 -3.14113 D63 -3.13318 0.00000 0.00000 -0.00007 -0.00008 -3.13326 D64 0.00742 0.00000 -0.00001 -0.00007 -0.00008 0.00734 D65 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D66 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D67 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D68 3.14085 0.00000 0.00000 -0.00001 -0.00001 3.14084 D69 3.13989 0.00000 0.00000 0.00004 0.00004 3.13993 D70 -0.00113 0.00000 0.00000 0.00002 0.00002 -0.00111 D71 0.00091 0.00000 0.00000 -0.00001 -0.00001 0.00091 D72 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D73 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14124 D74 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D75 0.00067 0.00000 0.00000 0.00001 0.00001 0.00068 D76 3.14132 0.00000 0.00000 0.00001 0.00001 3.14133 D77 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D78 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D79 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D80 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D81 3.14061 0.00000 0.00000 0.00000 0.00000 3.14061 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-1.345465D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3386 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5184 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0935 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1021 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5478 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9242 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0978 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0945 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0971 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8927 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8964 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8981 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0961 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0959 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4064 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0891 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.5919 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.5853 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.7784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.0768 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.0346 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 114.8408 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.5978 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8026 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 114.8124 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 105.7491 -DE/DX = 0.001 ! ! A11 A(4,3,9) 107.459 -DE/DX = -0.0009 ! ! A12 A(5,3,9) 109.993 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8345 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.7627 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.451 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7086 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1541 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.7201 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7115 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.724 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.5705 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.0756 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1743 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.5444 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3694 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9875 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4249 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5806 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7193 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.559 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.5874 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.0907 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.9864 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3379 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.696 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.9384 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4031 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3668 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.229 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6218 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8453 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5328 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9582 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9788 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.063 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6045 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1751 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2204 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0393 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0652 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8954 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5471 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7517 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.7012 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.43 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4778 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4468 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4534 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9099 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8929 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.62 -DE/DX = -0.0007 ! ! D2 D(29,1,2,34) -2.2817 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) 2.9113 -DE/DX = -0.0007 ! ! D4 D(33,1,2,34) -179.7504 -DE/DX = 0.0007 ! ! D5 D(2,1,29,30) 122.8964 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.3261 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.2907 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.5481 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.2294 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.8462 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -65.0001 -DE/DX = 0.0028 ! ! D12 D(1,2,3,5) 179.815 -DE/DX = 0.0014 ! ! D13 D(1,2,3,9) 55.286 -DE/DX = 0.0014 ! ! D14 D(34,2,3,4) 117.6124 -DE/DX = 0.0014 ! ! D15 D(34,2,3,5) 2.4275 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -122.1015 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 56.3131 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 176.4692 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -62.9351 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -60.6703 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 59.4858 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) -179.9185 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -176.4125 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.2564 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.3394 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 61.4272 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -60.3367 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) -178.7235 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) -177.66 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 60.5761 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -57.8107 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -63.0014 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 175.2346 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 56.8479 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -178.5112 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.3381 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.4892 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -54.5886 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.5846 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -175.5881 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.2422 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.5846 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.7574 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -171.9298 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -52.8654 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 68.6237 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 65.9472 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -174.9883 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -53.4993 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -53.5278 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 65.5367 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -172.9743 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 60.3126 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -120.0951 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) 179.8675 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) -0.5402 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -61.3607 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 118.2316 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.6188 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.3586 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0061 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9713 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.5182 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.4249 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0863 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9706 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0751 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9574 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.9027 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0648 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0523 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.97 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) -179.9803 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0025 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0383 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) 179.9845 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9394 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0067 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1098 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9465 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9439 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00920348 RMS(Int)= 0.00512916 Iteration 2 RMS(Cart)= 0.00012497 RMS(Int)= 0.00512898 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00512898 Iteration 1 RMS(Cart)= 0.00552635 RMS(Int)= 0.00311796 Iteration 2 RMS(Cart)= 0.00333489 RMS(Int)= 0.00346957 Iteration 3 RMS(Cart)= 0.00201824 RMS(Int)= 0.00396375 Iteration 4 RMS(Cart)= 0.00122356 RMS(Int)= 0.00433379 Iteration 5 RMS(Cart)= 0.00074258 RMS(Int)= 0.00457796 Iteration 6 RMS(Cart)= 0.00045097 RMS(Int)= 0.00473233 Iteration 7 RMS(Cart)= 0.00027398 RMS(Int)= 0.00482814 Iteration 8 RMS(Cart)= 0.00016650 RMS(Int)= 0.00488706 Iteration 9 RMS(Cart)= 0.00010119 RMS(Int)= 0.00492312 Iteration 10 RMS(Cart)= 0.00006151 RMS(Int)= 0.00494513 Iteration 11 RMS(Cart)= 0.00003739 RMS(Int)= 0.00495855 Iteration 12 RMS(Cart)= 0.00002273 RMS(Int)= 0.00496671 Iteration 13 RMS(Cart)= 0.00001382 RMS(Int)= 0.00497168 Iteration 14 RMS(Cart)= 0.00000840 RMS(Int)= 0.00497470 Iteration 15 RMS(Cart)= 0.00000511 RMS(Int)= 0.00497654 Iteration 16 RMS(Cart)= 0.00000310 RMS(Int)= 0.00497766 Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.00497833 Iteration 18 RMS(Cart)= 0.00000115 RMS(Int)= 0.00497875 Iteration 19 RMS(Cart)= 0.00000070 RMS(Int)= 0.00497900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191239 0.759202 0.195077 2 6 0 0.392425 -0.144697 0.991504 3 6 0 1.506763 0.075537 1.999181 4 1 0 2.390178 0.464707 1.467364 5 6 0 1.913261 -1.265700 2.656201 6 1 0 2.214885 -1.997504 1.895518 7 1 0 2.751512 -1.140686 3.348783 8 1 0 1.079711 -1.706692 3.216936 9 14 0 1.097956 1.375125 3.358012 10 6 0 -0.386843 0.789637 4.375251 11 1 0 -0.660239 1.523955 5.142181 12 1 0 -1.257121 0.652397 3.723077 13 1 0 -0.197867 -0.164772 4.879611 14 6 0 0.721023 3.090085 2.641772 15 1 0 0.638048 3.818906 3.457078 16 1 0 1.514103 3.439923 1.970214 17 1 0 -0.222160 3.103872 2.085772 18 6 0 2.627580 1.542685 4.469234 19 6 0 3.858615 1.963540 3.928937 20 6 0 4.996838 2.102859 4.723597 21 6 0 4.931516 1.823883 6.090528 22 6 0 3.724645 1.405715 6.651680 23 6 0 2.590490 1.267192 5.847858 24 1 0 1.661275 0.938956 6.307813 25 1 0 3.665381 1.186266 7.715002 26 1 0 5.816129 1.931715 6.713103 27 1 0 5.933713 2.428967 4.278383 28 1 0 3.935385 2.188771 2.866158 29 6 0 -1.281018 0.448988 -0.792831 30 1 0 -2.179641 1.051946 -0.601857 31 1 0 -0.967576 0.674702 -1.821714 32 1 0 -1.569230 -0.607352 -0.752752 33 1 0 0.152151 1.793670 0.212789 34 1 0 0.033227 -1.175169 0.921949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338653 0.000000 3 C 2.570097 1.518442 0.000000 4 H 2.892950 2.142157 1.102136 0.000000 5 C 3.819199 2.518096 1.547848 2.152926 0.000000 6 H 4.034893 2.751635 2.193099 2.505300 1.097794 7 H 4.713303 3.480525 2.202278 2.499517 1.094515 8 H 4.102143 2.804414 2.200373 3.081119 1.097134 9 Si 3.470669 2.899654 1.924181 2.464396 2.851529 10 C 4.184859 3.595828 3.121120 4.034009 3.531292 11 H 5.027787 4.595717 4.083168 4.891966 4.537089 12 H 3.687044 3.289050 3.308117 4.292582 3.855988 13 H 4.774792 3.932712 3.355651 4.328701 3.257677 14 C 3.500222 3.646255 3.180850 3.325346 4.516028 15 H 4.548644 4.674349 4.110102 4.275462 5.302904 16 H 3.639447 3.881435 3.364518 3.142018 4.772085 17 H 3.012169 3.482576 3.488192 3.764563 4.896792 18 C 5.179576 4.465175 3.083816 3.198378 3.418241 19 C 5.638569 5.008757 3.580464 3.234524 3.978976 20 C 7.016342 6.338820 4.869609 4.481212 5.012959 21 C 7.882418 7.104837 5.614693 5.447881 5.518151 22 C 7.578909 6.748708 5.322981 5.435387 5.136285 23 C 6.320601 5.514444 4.172148 4.457895 4.130479 24 H 6.389809 5.572022 4.397008 4.917942 4.272971 25 H 8.461984 7.595336 6.209989 6.417146 5.888424 26 H 8.941360 8.152591 6.651097 6.434828 6.474124 27 H 7.548281 6.937809 5.507384 4.931205 5.696145 28 H 5.119314 4.638100 3.334008 2.704937 4.008296 29 C 1.503267 2.517285 3.963145 4.311196 5.003938 30 H 2.162070 3.253656 4.616096 5.050721 5.721737 31 H 2.162703 3.230358 4.591360 4.704960 5.667108 32 H 2.159793 2.665440 4.183444 4.664241 4.917533 33 H 1.090117 2.102711 2.824562 2.889441 4.293194 34 H 2.078586 1.093496 2.212691 2.922651 2.559366 6 7 8 9 10 6 H 0.000000 7 H 1.770335 0.000000 8 H 1.766165 1.769933 0.000000 9 Si 3.842011 3.010587 3.085098 0.000000 10 C 4.548210 3.824794 3.118354 1.892670 0.000000 11 H 5.586397 4.685791 4.143800 2.509314 1.096427 12 H 4.734635 4.407310 3.358908 2.490380 1.096152 13 H 4.252657 3.463333 2.602731 2.523035 1.095895 14 C 5.354632 4.745753 4.844434 1.896356 3.086159 15 H 6.225393 5.392218 5.548420 2.488654 3.327148 16 H 5.482909 4.941014 5.313253 2.522410 4.052384 17 H 5.656803 5.334247 5.110374 2.519894 3.259527 18 C 4.396280 2.910542 3.810853 1.898062 3.108482 19 C 4.746211 3.346413 4.658310 2.879831 4.427320 20 C 5.705284 4.177581 5.668031 4.194722 5.552469 21 C 6.291359 4.588928 5.963128 4.729081 5.683026 22 C 6.040062 4.282555 5.336686 4.212918 4.739833 23 C 5.140069 3.474072 4.248315 2.904933 3.355762 24 H 5.328943 3.777484 4.109889 3.034616 2.819908 25 H 6.790194 5.031275 5.940327 5.060702 5.266097 26 H 7.184486 5.490917 6.920609 5.816148 6.726570 27 H 6.253109 4.871651 6.464648 5.034105 6.530407 28 H 4.628948 3.566478 4.842783 2.992481 4.787128 29 C 5.043201 5.995109 5.128180 4.873063 5.255917 30 H 5.903210 6.688158 5.728581 5.150500 5.296653 31 H 5.575532 6.622786 5.937206 5.620194 6.225177 32 H 4.823420 5.981291 4.897332 5.286065 5.444817 33 H 4.632434 5.020118 4.705082 3.310915 4.315633 34 H 2.526599 3.644144 2.577714 3.684026 3.995273 11 12 13 14 15 11 H 0.000000 12 H 1.769106 0.000000 13 H 1.770461 1.768433 0.000000 14 C 3.257713 3.320330 4.055413 0.000000 15 H 3.129204 3.699891 4.311849 1.096718 0.000000 16 H 4.296518 4.303778 4.938548 1.096519 1.766881 17 H 3.468383 3.124362 4.300018 1.094952 1.769664 18 C 3.356033 4.054659 3.326705 3.060886 3.188084 19 C 4.699493 5.285095 4.678519 3.573567 3.746610 20 C 5.702005 6.497451 5.670224 4.857078 4.852622 21 C 5.679529 6.728776 5.633084 5.587973 5.417476 22 C 4.638941 5.827709 4.581785 5.285661 5.055300 23 C 3.336337 4.438104 3.280694 4.134832 4.004885 24 H 2.662771 3.908966 2.591213 4.353307 4.179449 25 H 5.044248 6.360150 4.978899 6.166963 5.850252 26 H 6.676631 7.785099 6.627601 6.624021 6.401227 27 H 6.711587 7.427830 6.684701 5.503427 5.536293 28 H 5.171269 5.482415 5.164972 3.345869 3.725448 29 C 6.063439 4.520550 5.807454 4.772846 5.753337 30 H 5.960314 4.440240 5.954353 4.805100 5.663073 31 H 7.022216 5.552390 6.797421 5.348658 6.350566 32 H 6.333954 4.660196 5.813780 5.517163 6.495114 33 H 5.003162 3.951034 5.073188 2.811453 3.855268 34 H 5.057323 3.584873 4.091136 4.650080 5.633247 16 17 18 19 20 16 H 0.000000 17 H 1.772257 0.000000 18 C 3.329331 4.029790 0.000000 19 C 3.393087 4.620643 1.408719 0.000000 20 C 4.636626 5.932797 2.447831 1.395150 0.000000 21 C 5.591716 6.651077 2.831217 2.417250 1.396637 22 C 5.562430 6.269651 2.446504 2.782526 2.412880 23 C 4.573346 5.043578 1.406370 2.403186 2.784387 24 H 5.009118 5.104881 2.163008 3.396634 3.871742 25 H 6.535255 7.104816 3.426233 3.869855 3.400209 26 H 6.578534 7.697212 3.918307 3.403594 2.158393 27 H 5.087497 6.569460 3.428183 2.155172 1.087335 28 H 2.868921 4.328001 2.167403 1.089092 2.141061 29 C 4.938908 4.056593 6.645498 7.141764 8.519257 30 H 5.095266 3.907107 7.004724 7.603922 8.998151 31 H 5.308851 4.661004 7.297573 7.617297 8.969669 32 H 5.770782 4.862613 7.035980 7.615064 8.969330 33 H 2.766515 2.316205 4.930321 5.251332 6.626762 34 H 4.958924 4.441835 5.167265 5.790256 7.059420 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418512 1.397006 0.000000 24 H 3.394817 2.143269 1.087537 0.000000 25 H 2.156053 1.087347 2.155961 2.461257 0.000000 26 H 1.087090 2.157488 3.405141 4.290995 2.487008 27 H 2.157405 3.399936 3.871707 4.959077 4.301160 28 H 3.394405 3.871404 3.398321 4.310290 4.958750 29 C 9.373716 9.021792 7.730251 7.701708 9.868823 30 H 9.795533 9.359463 8.024917 7.906260 10.166242 31 H 9.935969 9.713379 8.475447 8.548093 10.614845 32 H 9.746850 9.322187 8.024041 7.916995 10.115388 33 H 7.575689 7.373774 6.162522 6.336979 8.306319 34 H 7.726691 7.288164 6.063769 6.010623 8.056952 26 27 28 29 30 26 H 0.000000 27 H 2.487759 0.000000 28 H 4.289785 2.458737 0.000000 29 C 10.435852 9.038245 6.604991 0.000000 30 H 10.872670 9.567625 7.121310 1.098888 0.000000 31 H 10.974599 9.376376 6.950366 1.098996 1.760530 32 H 10.804137 9.530252 7.156508 1.095685 1.774441 33 H 8.622864 7.096416 4.637816 2.207581 2.578964 34 H 8.753978 7.685777 5.506621 2.702887 3.489815 31 32 33 34 31 H 0.000000 32 H 1.774353 0.000000 33 H 2.577805 3.108107 0.000000 34 H 3.457068 2.386401 3.054677 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2465273 0.3030156 0.2994516 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0422049534 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004380 -0.002547 0.002859 Rot= 1.000000 -0.000111 -0.000308 -0.000293 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939062799 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002202809 -0.000608572 -0.002049578 2 6 -0.001246948 0.000047229 0.002030244 3 6 0.000318844 -0.000865007 -0.000264936 4 1 -0.000245188 0.000233597 0.000225516 5 6 0.000844846 0.000789918 -0.001956380 6 1 0.000069730 -0.000167305 0.000043297 7 1 -0.000001803 0.000057564 -0.000069803 8 1 -0.000078424 0.000357697 -0.000181391 9 14 -0.000779884 -0.000320429 0.000876415 10 6 0.000004105 0.000209366 0.000195123 11 1 -0.000097954 -0.000057068 0.000047189 12 1 -0.000005107 0.000000612 -0.000028208 13 1 0.000017192 -0.000006517 -0.000000313 14 6 -0.000001503 -0.000086198 -0.000112958 15 1 0.000031823 -0.000053678 0.000026218 16 1 0.000004020 0.000072726 0.000004598 17 1 0.000010474 -0.000105307 -0.000082879 18 6 0.000007036 0.000050286 -0.000010903 19 6 -0.000003882 -0.000012667 0.000049652 20 6 0.000009409 0.000009255 -0.000005660 21 6 0.000004021 0.000009039 -0.000007955 22 6 -0.000003889 -0.000005319 -0.000004838 23 6 0.000020882 -0.000015749 0.000006563 24 1 -0.000000825 0.000000406 0.000007964 25 1 0.000000070 0.000002019 0.000000353 26 1 -0.000003857 0.000010217 -0.000001747 27 1 -0.000003625 0.000012519 0.000003648 28 1 0.000019568 0.000036764 0.000000264 29 6 -0.000173962 0.000055405 0.000178144 30 1 -0.000017268 -0.000058693 -0.000056926 31 1 0.000032936 0.000004814 0.000049541 32 1 0.000011533 0.000032522 -0.000004005 33 1 -0.000066506 0.000120825 0.000183059 34 1 -0.000878674 0.000249730 0.000910693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202809 RMS 0.000494978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869558 RMS 0.000306730 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00025 0.00127 0.00145 0.00202 0.00252 Eigenvalues --- 0.00314 0.00961 0.01261 0.02004 0.02027 Eigenvalues --- 0.02057 0.02142 0.02185 0.02428 0.02507 Eigenvalues --- 0.02534 0.02643 0.02737 0.02763 0.03074 Eigenvalues --- 0.03187 0.03567 0.03939 0.04026 0.04450 Eigenvalues --- 0.04885 0.05098 0.05163 0.05309 0.05416 Eigenvalues --- 0.06972 0.07100 0.08493 0.08888 0.11457 Eigenvalues --- 0.11729 0.12107 0.12200 0.12435 0.13003 Eigenvalues --- 0.13120 0.13273 0.13362 0.14026 0.14494 Eigenvalues --- 0.14788 0.14892 0.15250 0.15362 0.15893 Eigenvalues --- 0.15977 0.16087 0.16286 0.16343 0.16757 Eigenvalues --- 0.17094 0.18400 0.18766 0.19314 0.19771 Eigenvalues --- 0.19975 0.21534 0.21916 0.22336 0.24280 Eigenvalues --- 0.28223 0.31346 0.31817 0.32735 0.33487 Eigenvalues --- 0.33676 0.33774 0.33815 0.33947 0.33956 Eigenvalues --- 0.34015 0.34077 0.34177 0.34270 0.34369 Eigenvalues --- 0.34579 0.34963 0.35129 0.35146 0.35162 Eigenvalues --- 0.35358 0.35412 0.36285 0.36762 0.41566 Eigenvalues --- 0.41936 0.46455 0.47059 0.50861 0.67648 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.20334443D-04 EMin= 2.49564810D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02866351 RMS(Int)= 0.00076994 Iteration 2 RMS(Cart)= 0.00093208 RMS(Int)= 0.00006516 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00006516 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000221 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52969 -0.00015 0.00000 0.00012 0.00012 2.52981 R2 2.84076 -0.00001 0.00000 -0.00020 -0.00020 2.84057 R3 2.06002 0.00010 0.00000 0.00080 0.00080 2.06082 R4 2.86944 -0.00070 0.00000 -0.00149 -0.00149 2.86795 R5 2.06641 0.00000 0.00000 -0.00042 -0.00042 2.06599 R6 2.08274 -0.00023 0.00000 -0.00085 -0.00085 2.08189 R7 2.92501 -0.00159 0.00000 -0.00087 -0.00087 2.92414 R8 3.63618 0.00065 0.00000 -0.00048 -0.00048 3.63570 R9 2.07453 0.00010 0.00000 -0.00008 -0.00008 2.07445 R10 2.06833 -0.00004 0.00000 0.00014 0.00014 2.06848 R11 2.07328 -0.00017 0.00000 0.00011 0.00011 2.07339 R12 3.57663 0.00013 0.00000 0.00014 0.00014 3.57677 R13 3.58359 -0.00010 0.00000 -0.00166 -0.00166 3.58194 R14 3.58682 0.00008 0.00000 -0.00027 -0.00027 3.58655 R15 2.07195 0.00003 0.00000 -0.00001 -0.00001 2.07193 R16 2.07143 0.00002 0.00000 0.00010 0.00010 2.07153 R17 2.07094 0.00000 0.00000 0.00002 0.00002 2.07096 R18 2.07250 -0.00002 0.00000 -0.00003 -0.00003 2.07247 R19 2.07212 0.00003 0.00000 0.00001 0.00001 2.07213 R20 2.06916 0.00003 0.00000 -0.00005 -0.00005 2.06911 R21 2.66209 0.00003 0.00000 -0.00001 -0.00001 2.66208 R22 2.65765 0.00002 0.00000 0.00008 0.00008 2.65773 R23 2.63645 0.00000 0.00000 -0.00001 -0.00001 2.63644 R24 2.05809 0.00001 0.00000 -0.00002 -0.00002 2.05806 R25 2.63926 -0.00002 0.00000 -0.00001 -0.00001 2.63926 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05430 R29 2.63996 0.00000 0.00000 -0.00003 -0.00003 2.63993 R30 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05478 R31 2.05515 0.00000 0.00000 0.00002 0.00002 2.05516 R32 2.07660 -0.00003 0.00000 -0.00010 -0.00010 2.07649 R33 2.07680 -0.00004 0.00000 -0.00007 -0.00007 2.07673 R34 2.07055 -0.00004 0.00000 -0.00010 -0.00010 2.07044 A1 2.17453 0.00003 0.00000 0.00134 0.00134 2.17587 A2 2.08719 -0.00007 0.00000 -0.00237 -0.00237 2.08483 A3 2.02068 0.00005 0.00000 0.00098 0.00098 2.02166 A4 2.23554 -0.00045 0.00000 -0.00544 -0.00586 2.22969 A5 2.04345 0.00021 0.00000 0.00234 0.00193 2.04537 A6 2.00419 0.00023 0.00000 0.00302 0.00260 2.00680 A7 1.89571 0.00019 0.00000 0.00200 0.00165 1.89736 A8 1.92702 -0.00021 0.00000 -0.00701 -0.00706 1.91996 A9 1.99400 -0.00037 0.00000 -0.00260 -0.00262 1.99138 A10 1.87579 -0.00059 0.00000 -0.02931 -0.02938 1.84641 A11 1.84686 0.00026 0.00000 0.03177 0.03181 1.87867 A12 1.91908 0.00070 0.00000 0.00463 0.00468 1.92375 A13 1.93442 0.00035 0.00000 0.00107 0.00107 1.93549 A14 1.95062 -0.00004 0.00000 -0.00081 -0.00081 1.94981 A15 1.94519 -0.00058 0.00000 -0.00005 -0.00005 1.94514 A16 1.87987 -0.00008 0.00000 0.00022 0.00022 1.88009 A17 1.87020 0.00011 0.00000 0.00012 0.00012 1.87031 A18 1.88007 0.00025 0.00000 -0.00053 -0.00054 1.87954 A19 1.91483 0.00027 0.00000 -0.00070 -0.00071 1.91413 A20 1.96741 -0.00032 0.00000 -0.00678 -0.00678 1.96063 A21 1.87742 0.00004 0.00000 0.00321 0.00322 1.88065 A22 1.90373 0.00001 0.00000 0.00011 0.00010 1.90383 A23 1.92290 -0.00013 0.00000 -0.00004 -0.00004 1.92286 A24 1.87703 0.00013 0.00000 0.00437 0.00438 1.88141 A25 1.94376 0.00018 0.00000 -0.00011 -0.00011 1.94365 A26 1.91963 -0.00006 0.00000 -0.00008 -0.00008 1.91955 A27 1.96220 -0.00004 0.00000 0.00044 0.00044 1.96263 A28 1.87764 -0.00005 0.00000 -0.00037 -0.00037 1.87726 A29 1.88005 -0.00006 0.00000 -0.00013 -0.00013 1.87992 A30 1.87726 0.00003 0.00000 0.00024 0.00024 1.87750 A31 1.91266 -0.00007 0.00000 0.00160 0.00160 1.91426 A32 1.95636 0.00010 0.00000 -0.00023 -0.00023 1.95613 A33 1.95453 -0.00011 0.00000 -0.00268 -0.00268 1.95185 A34 1.87339 -0.00002 0.00000 0.00005 0.00005 1.87344 A35 1.87963 0.00011 0.00000 0.00139 0.00139 1.88103 A36 1.88390 -0.00001 0.00000 0.00002 0.00002 1.88392 A37 2.10142 0.00006 0.00000 -0.00018 -0.00018 2.10124 A38 2.13572 -0.00002 0.00000 0.00022 0.00022 2.13594 A39 2.04602 -0.00004 0.00000 -0.00003 -0.00003 2.04599 A40 2.12271 0.00002 0.00000 0.00002 0.00002 2.12273 A41 2.09169 0.00002 0.00000 -0.00003 -0.00003 2.09166 A42 2.06879 -0.00004 0.00000 0.00001 0.00001 2.06880 A43 2.09367 0.00000 0.00000 -0.00001 -0.00001 2.09365 A44 2.09403 0.00000 0.00000 -0.00001 -0.00001 2.09401 A45 2.09549 0.00000 0.00000 0.00002 0.00002 2.09552 A46 2.08749 0.00000 0.00000 0.00002 0.00002 2.08751 A47 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A48 2.09824 0.00000 0.00000 -0.00002 -0.00002 2.09822 A49 2.09508 0.00001 0.00000 -0.00001 -0.00001 2.09508 A50 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A51 2.09257 0.00000 0.00000 -0.00001 -0.00001 2.09256 A52 2.12140 0.00001 0.00000 0.00001 0.00001 2.12141 A53 2.09006 0.00000 0.00000 0.00009 0.00009 2.09015 A54 2.07172 -0.00001 0.00000 -0.00010 -0.00010 2.07162 A55 1.94484 0.00013 0.00000 0.00022 0.00022 1.94506 A56 1.94562 -0.00009 0.00000 0.00028 0.00028 1.94589 A57 1.94507 -0.00001 0.00000 -0.00027 -0.00027 1.94480 A58 1.85797 -0.00001 0.00000 -0.00009 -0.00009 1.85788 A59 1.88340 -0.00004 0.00000 -0.00010 -0.00010 1.88330 A60 1.88312 0.00002 0.00000 -0.00004 -0.00004 1.88308 D1 3.12585 -0.00017 0.00000 0.03111 0.03110 -3.12623 D2 -0.01748 0.00032 0.00000 -0.02570 -0.02569 -0.04316 D3 0.02850 -0.00032 0.00000 0.03254 0.03252 0.06103 D4 -3.11483 0.00017 0.00000 -0.02428 -0.02426 -3.13909 D5 2.14498 -0.00007 0.00000 0.00133 0.00133 2.14630 D6 -2.06515 -0.00006 0.00000 0.00154 0.00154 -2.06361 D7 0.04001 -0.00010 0.00000 0.00149 0.00149 0.04150 D8 -1.03934 0.00008 0.00000 -0.00013 -0.00013 -1.03946 D9 1.03372 0.00009 0.00000 0.00009 0.00009 1.03380 D10 3.13887 0.00005 0.00000 0.00004 0.00004 3.13891 D11 -1.04720 0.00115 0.00000 0.00000 0.00000 -1.04720 D12 -3.09987 0.00187 0.00000 0.03835 0.03840 -3.06147 D13 1.00968 0.00137 0.00000 0.03977 0.03979 1.04947 D14 2.09610 0.00067 0.00000 0.05574 0.05572 2.15182 D15 0.04343 0.00138 0.00000 0.09409 0.09412 0.13755 D16 -2.13020 0.00089 0.00000 0.09551 0.09551 -2.03470 D17 0.99231 -0.00009 0.00000 -0.00295 -0.00286 0.98945 D18 3.08942 0.00002 0.00000 -0.00249 -0.00240 3.08702 D19 -1.08897 -0.00008 0.00000 -0.00377 -0.00369 -1.09265 D20 -1.07258 0.00015 0.00000 0.01591 0.01578 -1.05680 D21 1.02453 0.00026 0.00000 0.01637 0.01624 1.04077 D22 3.12933 0.00015 0.00000 0.01508 0.01496 -3.13890 D23 -3.07496 -0.00020 0.00000 -0.00804 -0.00800 -3.08296 D24 -0.97785 -0.00008 0.00000 -0.00758 -0.00754 -0.98539 D25 1.12695 -0.00019 0.00000 -0.00886 -0.00882 1.11813 D26 1.08281 -0.00007 0.00000 -0.00995 -0.00997 1.07283 D27 -1.04239 -0.00006 0.00000 -0.00498 -0.00502 -1.04741 D28 -3.10864 -0.00005 0.00000 -0.00848 -0.00851 -3.11715 D29 -3.11578 0.00012 0.00000 0.01254 0.01254 -3.10324 D30 1.04221 0.00013 0.00000 0.01750 0.01749 1.05971 D31 -1.02404 0.00014 0.00000 0.01400 0.01400 -1.01003 D32 -1.09505 -0.00009 0.00000 -0.00237 -0.00233 -1.09738 D33 3.06294 -0.00007 0.00000 0.00260 0.00262 3.06556 D34 0.99669 -0.00007 0.00000 -0.00090 -0.00086 0.99582 D35 -3.11540 0.00012 0.00000 0.00415 0.00415 -3.11125 D36 -1.03544 0.00013 0.00000 0.00355 0.00356 -1.03189 D37 1.05594 0.00010 0.00000 0.00409 0.00409 1.06003 D38 -0.95253 -0.00009 0.00000 -0.00470 -0.00470 -0.95723 D39 1.12743 -0.00008 0.00000 -0.00529 -0.00530 1.12214 D40 -3.06437 -0.00012 0.00000 -0.00476 -0.00476 -3.06913 D41 1.10403 -0.00001 0.00000 0.00066 0.00066 1.10469 D42 -3.09919 0.00000 0.00000 0.00007 0.00007 -3.09912 D43 -1.00781 -0.00003 0.00000 0.00060 0.00060 -1.00721 D44 -3.00071 0.00005 0.00000 -0.03087 -0.03087 -3.03158 D45 -0.92265 0.00004 0.00000 -0.02990 -0.02989 -0.95255 D46 1.19776 0.00003 0.00000 -0.03197 -0.03197 1.16579 D47 1.15101 -0.00009 0.00000 -0.02552 -0.02552 1.12549 D48 -3.05412 -0.00009 0.00000 -0.02454 -0.02454 -3.07866 D49 -0.93370 -0.00011 0.00000 -0.02662 -0.02662 -0.96032 D50 -0.93423 -0.00001 0.00000 -0.02806 -0.02806 -0.96229 D51 1.14383 -0.00001 0.00000 -0.02708 -0.02708 1.11675 D52 -3.01894 -0.00003 0.00000 -0.02916 -0.02916 -3.04810 D53 1.05230 -0.00018 0.00000 -0.00513 -0.00512 1.04718 D54 -2.09632 -0.00017 0.00000 -0.00342 -0.00341 -2.09973 D55 3.13891 0.00010 0.00000 -0.00406 -0.00406 3.13486 D56 -0.00971 0.00010 0.00000 -0.00235 -0.00235 -0.01206 D57 -1.07130 0.00011 0.00000 -0.00135 -0.00136 -1.07265 D58 2.06326 0.00011 0.00000 0.00036 0.00036 2.06361 D59 3.13502 0.00001 0.00000 0.00150 0.00150 3.13652 D60 -0.00622 0.00002 0.00000 0.00131 0.00131 -0.00491 D61 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D62 -3.14113 0.00001 0.00000 -0.00031 -0.00031 -3.14144 D63 -3.13326 -0.00001 0.00000 -0.00157 -0.00157 -3.13483 D64 0.00734 -0.00001 0.00000 -0.00159 -0.00159 0.00575 D65 0.00151 0.00000 0.00000 0.00009 0.00009 0.00160 D66 -3.14108 0.00000 0.00000 0.00007 0.00007 -3.14101 D67 -0.00131 0.00000 0.00000 0.00010 0.00010 -0.00120 D68 3.14084 0.00000 0.00000 -0.00001 -0.00001 3.14082 D69 3.13993 -0.00001 0.00000 0.00029 0.00029 3.14022 D70 -0.00111 -0.00001 0.00000 0.00018 0.00018 -0.00093 D71 0.00091 0.00000 0.00000 -0.00005 -0.00005 0.00086 D72 -3.14108 0.00000 0.00000 -0.00011 -0.00011 -3.14119 D73 -3.14124 0.00000 0.00000 0.00007 0.00007 -3.14117 D74 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D75 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D76 3.14133 0.00000 0.00000 0.00000 0.00000 3.14132 D77 -3.14053 0.00000 0.00000 0.00008 0.00008 -3.14045 D78 0.00013 0.00000 0.00000 0.00006 0.00006 0.00019 D79 -0.00192 0.00000 0.00000 -0.00004 -0.00004 -0.00196 D80 3.14066 0.00000 0.00000 -0.00002 -0.00002 3.14063 D81 3.14061 0.00000 0.00000 -0.00002 -0.00002 3.14059 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.128484 0.001800 NO RMS Displacement 0.028710 0.001200 NO Predicted change in Energy=-2.185173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169028 0.755641 0.177780 2 6 0 0.394113 -0.143861 0.993830 3 6 0 1.513810 0.081023 1.993322 4 1 0 2.404011 0.439239 1.452082 5 6 0 1.925895 -1.263911 2.638111 6 1 0 2.221001 -1.991679 1.871087 7 1 0 2.769978 -1.142277 3.324301 8 1 0 1.097460 -1.708008 3.204069 9 14 0 1.101382 1.373724 3.357262 10 6 0 -0.383684 0.780128 4.369538 11 1 0 -0.662266 1.512082 5.136853 12 1 0 -1.251736 0.640766 3.714760 13 1 0 -0.192399 -0.174294 4.873026 14 6 0 0.716050 3.083785 2.636111 15 1 0 0.598557 3.809761 3.449689 16 1 0 1.520960 3.448132 1.986695 17 1 0 -0.211483 3.080769 2.054274 18 6 0 2.627363 1.544979 4.472678 19 6 0 3.859187 1.967216 3.935279 20 6 0 4.995440 2.107640 4.732548 21 6 0 4.927315 1.828287 6.099263 22 6 0 3.719634 1.408690 6.657599 23 6 0 2.587466 1.269106 5.851188 24 1 0 1.657614 0.939737 6.309059 25 1 0 3.658197 1.188937 7.720732 26 1 0 5.810405 1.936874 6.723857 27 1 0 5.932974 2.434797 4.289502 28 1 0 3.938176 2.192497 2.872687 29 6 0 -1.292311 0.459493 -0.776174 30 1 0 -2.159660 1.107672 -0.589087 31 1 0 -0.991965 0.634774 -1.818659 32 1 0 -1.625022 -0.581010 -0.692126 33 1 0 0.220142 1.774052 0.152140 34 1 0 -0.023703 -1.154133 0.988134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338719 0.000000 3 C 2.565783 1.517656 0.000000 4 H 2.888682 2.142357 1.101688 0.000000 5 C 3.810580 2.510882 1.547390 2.129784 0.000000 6 H 4.015880 2.742541 2.193435 2.473544 1.097752 7 H 4.705363 3.474574 2.201347 2.477968 1.094591 8 H 4.102680 2.797572 2.199974 3.063854 1.097193 9 Si 3.479235 2.896396 1.923930 2.489943 2.855542 10 C 4.197322 3.585266 3.120198 4.049568 3.536961 11 H 5.040624 4.585054 4.082281 4.912289 4.544053 12 H 3.700767 3.275350 3.305284 4.304045 3.858018 13 H 4.786508 3.923402 3.356937 4.338274 3.266386 14 C 3.499573 3.635716 3.172724 3.353321 4.512891 15 H 4.541170 4.658773 4.106358 4.313991 5.306848 16 H 3.657560 3.893325 3.367123 3.181042 4.774062 17 H 2.988185 3.448119 3.461044 3.765784 4.877038 18 C 5.185461 4.465643 3.087130 3.224368 3.427471 19 C 5.640322 5.011538 3.581859 3.258607 3.982518 20 C 7.017517 6.341883 4.871579 4.501169 5.017582 21 C 7.885888 7.106668 5.618158 5.467431 5.527186 22 C 7.585263 6.748910 5.327649 5.456016 5.149425 23 C 6.328465 5.513728 4.177010 4.480454 4.144601 24 H 6.400242 5.569765 4.402688 4.939416 4.289977 25 H 8.469446 7.594854 6.215231 6.436691 5.903420 26 H 8.944274 8.154685 6.654537 6.452754 6.482882 27 H 7.547202 6.941896 5.508331 4.948412 5.697738 28 H 5.118223 4.642096 3.333040 2.728680 4.006378 29 C 1.503162 2.518129 3.960765 4.316055 4.998431 30 H 2.162089 3.254799 4.606216 5.043835 5.721099 31 H 2.162777 3.230724 4.595296 4.718966 5.655238 32 H 2.159465 2.666543 4.183561 4.676713 4.915876 33 H 1.090538 2.101690 2.816003 2.870690 4.280055 34 H 2.079670 1.093275 2.213585 2.940727 2.556444 6 7 8 9 10 6 H 0.000000 7 H 1.770506 0.000000 8 H 1.766254 1.769696 0.000000 9 Si 3.845543 3.019198 3.085540 0.000000 10 C 4.550776 3.838457 3.121367 1.892745 0.000000 11 H 5.590598 4.702261 4.147441 2.509291 1.096419 12 H 4.731680 4.416546 3.360992 2.490421 1.096207 13 H 4.258993 3.480117 2.607956 2.523444 1.095907 14 C 5.348876 4.748876 4.840385 1.895480 3.085615 15 H 6.227440 5.408647 5.545720 2.489106 3.315056 16 H 5.485888 4.941770 5.314803 2.521441 4.052636 17 H 5.628522 5.323175 5.095856 2.517021 3.268494 18 C 4.409235 2.925825 3.812072 1.897919 3.108382 19 C 4.755775 3.350912 4.655005 2.879553 4.427157 20 C 5.717507 4.183037 5.664774 4.194488 5.552391 21 C 6.308228 4.602039 5.962828 4.728948 5.683071 22 C 6.059629 4.303505 5.340082 4.212919 4.739993 23 C 5.158315 3.497604 4.253300 2.905005 3.355908 24 H 5.348477 3.805380 4.118895 3.034937 2.820305 25 H 6.811769 5.054908 5.945579 5.060762 5.266348 26 H 7.201855 5.502939 6.919965 5.816011 6.726635 27 H 6.262680 4.871510 6.459349 5.033808 6.530277 28 H 4.632410 3.562212 4.836674 2.992090 4.786839 29 C 5.035831 5.990138 5.123612 4.863218 5.235147 30 H 5.903273 6.684176 5.738024 5.126291 5.277248 31 H 5.552984 6.615147 5.923017 5.631901 6.219720 32 H 4.832384 5.980195 4.884912 5.258499 5.386470 33 H 4.597711 5.006920 4.712611 3.348083 4.374807 34 H 2.553387 3.641768 2.544436 3.642616 3.912141 11 12 13 14 15 11 H 0.000000 12 H 1.768902 0.000000 13 H 1.770379 1.768642 0.000000 14 C 3.259404 3.317229 4.055138 0.000000 15 H 3.116974 3.679181 4.303974 1.096702 0.000000 16 H 4.293979 4.307593 4.938468 1.096526 1.766905 17 H 3.488019 3.129370 4.305945 1.094926 1.770531 18 C 3.356168 4.054559 3.326745 3.064966 3.208082 19 C 4.700475 5.284849 4.677690 3.579647 3.776569 20 C 5.703314 6.497293 5.669270 4.864266 4.886258 21 C 5.680636 6.728798 5.632535 5.595037 5.448359 22 C 4.639440 5.827909 4.581980 5.291486 5.079069 23 C 3.336176 4.438311 3.281440 4.139079 4.022174 24 H 2.661483 3.909487 2.593416 4.355919 4.187437 25 H 5.044527 6.360482 4.979449 6.172523 5.871279 26 H 6.677911 7.785139 6.626934 6.631554 6.433601 27 H 6.713166 7.427579 6.683416 5.511006 5.572415 28 H 5.172377 5.481983 5.163788 3.351486 3.755200 29 C 6.038940 4.494775 5.790074 4.750170 5.714683 30 H 5.932295 4.423283 5.945438 4.751488 5.587555 31 H 7.018370 5.539517 6.787676 5.362830 6.353408 32 H 6.267769 4.588325 5.760967 5.476176 6.432559 33 H 5.068988 4.017838 5.123769 2.851568 3.893731 34 H 4.972759 3.487723 4.010103 4.606844 5.575545 16 17 18 19 20 16 H 0.000000 17 H 1.772253 0.000000 18 C 3.320576 4.033160 0.000000 19 C 3.384878 4.620448 1.408713 0.000000 20 C 4.626947 5.935670 2.447838 1.395144 0.000000 21 C 5.580355 6.658670 2.831222 2.417235 1.396635 22 C 5.550751 6.280138 2.446531 2.782527 2.412889 23 C 4.562882 5.052999 1.406410 2.403194 2.784391 24 H 4.999355 5.116712 2.163106 3.396685 3.871752 25 H 6.523106 7.117738 3.426257 3.869854 3.400217 26 H 6.566881 7.705623 3.918309 3.403577 2.158388 27 H 5.078940 6.570227 3.428177 2.155156 1.087333 28 H 2.864356 4.321863 2.167368 1.089079 2.141049 29 C 4.947717 4.006334 6.640224 7.142055 8.520459 30 H 5.065508 3.830909 6.980565 7.578603 8.973026 31 H 5.358218 4.646682 7.314980 7.643094 8.996481 32 H 5.771245 4.790556 7.019815 7.614649 8.971424 33 H 2.803617 2.347748 4.951185 5.252819 6.625322 34 H 4.956203 4.371076 5.143482 5.788378 7.060566 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418495 1.396992 0.000000 24 H 3.394772 2.143203 1.087545 0.000000 25 H 2.156059 1.087344 2.155942 2.461148 0.000000 26 H 1.087086 2.157473 3.405114 4.290921 2.487000 27 H 2.157415 3.399950 3.871709 4.959085 4.301177 28 H 3.394383 3.871392 3.398314 4.310339 4.958736 29 C 9.371711 9.015628 7.722051 7.689813 9.860884 30 H 9.771311 9.336551 8.002401 7.885697 10.144316 31 H 9.957702 9.728570 8.487712 8.554127 10.626904 32 H 9.739650 9.302834 7.998934 7.880671 10.090653 33 H 7.584767 7.396008 6.191797 6.377309 8.333437 34 H 7.715636 7.261093 6.028232 5.960148 8.023356 26 27 28 29 30 26 H 0.000000 27 H 2.487777 0.000000 28 H 4.289766 2.458718 0.000000 29 C 10.434639 9.042546 6.608743 0.000000 30 H 10.848440 9.542150 7.095374 1.098832 0.000000 31 H 10.997376 9.407683 6.981513 1.098957 1.760395 32 H 10.799172 9.541227 7.165850 1.095631 1.774289 33 H 8.629311 7.084547 4.626041 2.208472 2.580104 34 H 8.745836 7.698146 5.517967 2.706647 3.487936 31 32 33 34 31 H 0.000000 32 H 1.774252 0.000000 33 H 2.578993 3.108655 0.000000 34 H 3.466382 2.390808 3.054933 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2482413 0.3029922 0.2993553 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0223435797 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.008948 0.003735 -0.004236 Rot= 0.999999 -0.000590 0.000297 -0.000753 Ang= -0.11 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939270994 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002608877 -0.000865057 -0.002766647 2 6 -0.004116631 0.002212608 0.004362805 3 6 0.002817556 -0.005069887 -0.002088421 4 1 -0.001218332 0.003731729 0.000460306 5 6 -0.000003127 -0.000051706 -0.000012653 6 1 -0.000002680 0.000011677 -0.000013648 7 1 0.000011411 0.000006279 0.000004317 8 1 0.000011380 0.000000916 -0.000010316 9 14 0.000016677 -0.000015850 -0.000036889 10 6 -0.000004636 -0.000019949 -0.000002109 11 1 -0.000008564 -0.000010104 -0.000000262 12 1 -0.000010199 -0.000000552 0.000021372 13 1 0.000002843 -0.000004833 -0.000014977 14 6 0.000013217 0.000011266 0.000017817 15 1 -0.000020455 -0.000005728 -0.000001710 16 1 -0.000002371 0.000003622 0.000005000 17 1 -0.000022546 0.000009036 -0.000030406 18 6 0.000006011 -0.000008301 0.000015237 19 6 0.000006653 0.000003544 0.000008398 20 6 -0.000010182 0.000010075 -0.000004346 21 6 -0.000000437 0.000007956 0.000000437 22 6 -0.000002168 0.000004736 -0.000004760 23 6 -0.000013268 -0.000002099 -0.000009369 24 1 0.000001727 -0.000002750 -0.000005453 25 1 0.000000365 0.000000847 -0.000000461 26 1 -0.000001391 0.000010379 0.000000753 27 1 -0.000004615 0.000013182 0.000004287 28 1 -0.000003226 0.000013421 -0.000006031 29 6 0.000011815 0.000003601 -0.000010518 30 1 -0.000001529 -0.000010398 0.000004568 31 1 -0.000005393 0.000005700 0.000003142 32 1 0.000001958 -0.000010856 -0.000013555 33 1 -0.000026529 0.000063920 0.000078357 34 1 -0.000032210 -0.000046422 0.000045736 ------------------------------------------------------------------- Cartesian Forces: Max 0.005069887 RMS 0.001037244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003009906 RMS 0.000363136 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.08D-04 DEPred=-2.19D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.0902D+00 5.9060D-01 Trust test= 9.53D-01 RLast= 1.97D-01 DXMaxT set to 6.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00129 0.00145 0.00202 0.00252 Eigenvalues --- 0.00314 0.01003 0.01264 0.01994 0.02027 Eigenvalues --- 0.02057 0.02142 0.02185 0.02429 0.02514 Eigenvalues --- 0.02542 0.02644 0.02737 0.02767 0.03068 Eigenvalues --- 0.03187 0.03563 0.03940 0.04036 0.04460 Eigenvalues --- 0.04875 0.05106 0.05160 0.05317 0.05412 Eigenvalues --- 0.06972 0.07098 0.08493 0.08889 0.11453 Eigenvalues --- 0.11734 0.12097 0.12199 0.12435 0.13010 Eigenvalues --- 0.13125 0.13273 0.13365 0.14019 0.14492 Eigenvalues --- 0.14778 0.14894 0.15254 0.15361 0.15887 Eigenvalues --- 0.15977 0.16086 0.16280 0.16332 0.16757 Eigenvalues --- 0.17090 0.18394 0.18764 0.19315 0.19767 Eigenvalues --- 0.19965 0.21533 0.21916 0.22336 0.24282 Eigenvalues --- 0.28262 0.31286 0.31802 0.32713 0.33479 Eigenvalues --- 0.33676 0.33774 0.33815 0.33945 0.33956 Eigenvalues --- 0.34015 0.34074 0.34177 0.34268 0.34369 Eigenvalues --- 0.34580 0.34961 0.35129 0.35146 0.35162 Eigenvalues --- 0.35359 0.35412 0.36280 0.36752 0.41566 Eigenvalues --- 0.41936 0.46455 0.47059 0.50861 0.67650 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.61168316D-06 EMin= 2.49627073D-04 Quartic linear search produced a step of -0.01534. Iteration 1 RMS(Cart)= 0.00454674 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52981 0.00002 0.00000 0.00003 0.00003 2.52984 R2 2.84057 0.00001 0.00000 0.00001 0.00002 2.84058 R3 2.06082 0.00005 -0.00001 0.00010 0.00009 2.06090 R4 2.86795 -0.00017 0.00002 -0.00044 -0.00042 2.86754 R5 2.06599 0.00006 0.00001 0.00017 0.00018 2.06617 R6 2.08189 0.00000 0.00001 0.00003 0.00005 2.08193 R7 2.92414 0.00003 0.00001 -0.00013 -0.00012 2.92403 R8 3.63570 -0.00003 0.00001 -0.00007 -0.00006 3.63564 R9 2.07445 0.00000 0.00000 -0.00002 -0.00001 2.07444 R10 2.06848 0.00001 0.00000 0.00000 0.00000 2.06848 R11 2.07339 -0.00001 0.00000 0.00001 0.00001 2.07340 R12 3.57677 0.00002 0.00000 0.00005 0.00005 3.57682 R13 3.58194 0.00003 0.00003 0.00019 0.00021 3.58215 R14 3.58655 -0.00001 0.00000 0.00002 0.00002 3.58657 R15 2.07193 0.00000 0.00000 0.00001 0.00001 2.07194 R16 2.07153 -0.00001 0.00000 -0.00004 -0.00004 2.07149 R17 2.07096 -0.00001 0.00000 0.00001 0.00001 2.07097 R18 2.07247 -0.00001 0.00000 -0.00001 -0.00001 2.07246 R19 2.07213 0.00000 0.00000 0.00003 0.00003 2.07216 R20 2.06911 0.00003 0.00000 0.00006 0.00006 2.06917 R21 2.66208 0.00001 0.00000 0.00002 0.00002 2.66210 R22 2.65773 -0.00002 0.00000 -0.00004 -0.00004 2.65769 R23 2.63644 -0.00001 0.00000 0.00000 0.00000 2.63644 R24 2.05806 0.00001 0.00000 0.00000 0.00000 2.05806 R25 2.63926 0.00000 0.00000 -0.00001 -0.00001 2.63925 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63635 0.00000 0.00000 0.00001 0.00001 2.63636 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63993 0.00000 0.00000 0.00000 0.00000 2.63994 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05516 0.00000 0.00000 -0.00001 -0.00001 2.05516 R32 2.07649 0.00000 0.00000 0.00001 0.00001 2.07650 R33 2.07673 0.00000 0.00000 -0.00004 -0.00003 2.07669 R34 2.07044 0.00001 0.00000 0.00002 0.00002 2.07046 A1 2.17587 0.00003 -0.00002 0.00016 0.00014 2.17601 A2 2.08483 -0.00004 0.00004 -0.00016 -0.00012 2.08470 A3 2.02166 0.00001 -0.00001 0.00005 0.00004 2.02170 A4 2.22969 -0.00005 0.00009 -0.00004 0.00005 2.22974 A5 2.04537 0.00013 -0.00003 0.00007 0.00005 2.04542 A6 2.00680 0.00000 -0.00004 -0.00006 -0.00010 2.00670 A7 1.89736 0.00003 -0.00003 -0.00048 -0.00050 1.89685 A8 1.91996 0.00036 0.00011 -0.00005 0.00006 1.92002 A9 1.99138 -0.00042 0.00004 -0.00049 -0.00045 1.99093 A10 1.84641 0.00105 0.00045 0.00025 0.00070 1.84711 A11 1.87867 -0.00102 -0.00049 -0.00036 -0.00085 1.87782 A12 1.92375 0.00008 -0.00007 0.00115 0.00108 1.92484 A13 1.93549 -0.00002 -0.00002 -0.00013 -0.00014 1.93534 A14 1.94981 0.00000 0.00001 0.00011 0.00012 1.94993 A15 1.94514 0.00000 0.00000 -0.00017 -0.00016 1.94498 A16 1.88009 0.00001 0.00000 0.00021 0.00021 1.88030 A17 1.87031 0.00000 0.00000 -0.00001 -0.00001 1.87030 A18 1.87954 0.00000 0.00001 -0.00001 0.00000 1.87954 A19 1.91413 0.00000 0.00001 0.00040 0.00041 1.91454 A20 1.96063 -0.00003 0.00010 -0.00040 -0.00029 1.96034 A21 1.88065 0.00002 -0.00005 0.00038 0.00033 1.88098 A22 1.90383 0.00002 0.00000 0.00040 0.00040 1.90423 A23 1.92286 0.00000 0.00000 -0.00010 -0.00010 1.92276 A24 1.88141 -0.00001 -0.00007 -0.00071 -0.00077 1.88063 A25 1.94365 0.00000 0.00000 -0.00002 -0.00002 1.94364 A26 1.91955 0.00003 0.00000 0.00035 0.00035 1.91990 A27 1.96263 -0.00001 -0.00001 -0.00024 -0.00024 1.96239 A28 1.87726 -0.00002 0.00001 -0.00014 -0.00014 1.87713 A29 1.87992 0.00000 0.00000 0.00002 0.00002 1.87994 A30 1.87750 -0.00001 0.00000 0.00003 0.00003 1.87753 A31 1.91426 0.00001 -0.00002 -0.00013 -0.00015 1.91410 A32 1.95613 -0.00001 0.00000 -0.00040 -0.00039 1.95574 A33 1.95185 0.00002 0.00004 0.00072 0.00076 1.95261 A34 1.87344 0.00000 0.00000 -0.00003 -0.00003 1.87340 A35 1.88103 -0.00001 -0.00002 -0.00013 -0.00015 1.88087 A36 1.88392 -0.00001 0.00000 -0.00004 -0.00004 1.88387 A37 2.10124 0.00000 0.00000 0.00008 0.00008 2.10132 A38 2.13594 -0.00001 0.00000 -0.00010 -0.00010 2.13584 A39 2.04599 0.00001 0.00000 0.00001 0.00001 2.04601 A40 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A41 2.09166 0.00000 0.00000 0.00001 0.00001 2.09167 A42 2.06880 0.00000 0.00000 -0.00001 -0.00001 2.06879 A43 2.09365 0.00000 0.00000 -0.00001 0.00000 2.09365 A44 2.09401 0.00000 0.00000 0.00003 0.00003 2.09404 A45 2.09552 0.00000 0.00000 -0.00002 -0.00002 2.09550 A46 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A47 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A48 2.09822 0.00000 0.00000 0.00001 0.00001 2.09823 A49 2.09508 0.00000 0.00000 0.00001 0.00001 2.09508 A50 2.09555 0.00000 0.00000 -0.00002 -0.00002 2.09553 A51 2.09256 0.00000 0.00000 0.00001 0.00001 2.09257 A52 2.12141 -0.00001 0.00000 -0.00001 -0.00001 2.12139 A53 2.09015 0.00000 0.00000 -0.00006 -0.00006 2.09009 A54 2.07162 0.00001 0.00000 0.00007 0.00007 2.07170 A55 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A56 1.94589 0.00000 0.00000 -0.00003 -0.00003 1.94586 A57 1.94480 0.00001 0.00000 0.00009 0.00010 1.94490 A58 1.85788 0.00000 0.00000 -0.00003 -0.00003 1.85785 A59 1.88330 0.00000 0.00000 -0.00002 -0.00002 1.88328 A60 1.88308 -0.00001 0.00000 -0.00002 -0.00002 1.88306 D1 -3.12623 -0.00079 -0.00048 -0.00019 -0.00067 -3.12690 D2 -0.04316 0.00072 0.00039 -0.00090 -0.00050 -0.04367 D3 0.06103 -0.00082 -0.00050 -0.00168 -0.00218 0.05884 D4 -3.13909 0.00069 0.00037 -0.00239 -0.00201 -3.14111 D5 2.14630 -0.00002 -0.00002 -0.00283 -0.00285 2.14345 D6 -2.06361 -0.00002 -0.00002 -0.00289 -0.00291 -2.06652 D7 0.04150 -0.00002 -0.00002 -0.00287 -0.00289 0.03861 D8 -1.03946 0.00001 0.00000 -0.00140 -0.00139 -1.04086 D9 1.03380 0.00001 0.00000 -0.00145 -0.00145 1.03235 D10 3.13891 0.00001 0.00000 -0.00143 -0.00143 3.13748 D11 -1.04720 0.00301 0.00000 0.00000 0.00000 -1.04720 D12 -3.06147 0.00154 -0.00059 0.00000 -0.00059 -3.06206 D13 1.04947 0.00146 -0.00061 -0.00113 -0.00174 1.04773 D14 2.15182 0.00152 -0.00086 0.00069 -0.00017 2.15165 D15 0.13755 0.00005 -0.00144 0.00068 -0.00076 0.13679 D16 -2.03470 -0.00003 -0.00147 -0.00044 -0.00191 -2.03660 D17 0.98945 0.00034 0.00004 -0.00085 -0.00081 0.98864 D18 3.08702 0.00034 0.00004 -0.00059 -0.00056 3.08646 D19 -1.09265 0.00034 0.00006 -0.00064 -0.00059 -1.09324 D20 -1.05680 -0.00046 -0.00024 -0.00040 -0.00064 -1.05744 D21 1.04077 -0.00046 -0.00025 -0.00014 -0.00039 1.04038 D22 -3.13890 -0.00046 -0.00023 -0.00019 -0.00042 -3.13932 D23 -3.08296 0.00012 0.00012 -0.00068 -0.00056 -3.08352 D24 -0.98539 0.00012 0.00012 -0.00043 -0.00031 -0.98570 D25 1.11813 0.00012 0.00014 -0.00048 -0.00034 1.11778 D26 1.07283 0.00039 0.00015 -0.00337 -0.00322 1.06961 D27 -1.04741 0.00038 0.00008 -0.00389 -0.00382 -1.05122 D28 -3.11715 0.00040 0.00013 -0.00304 -0.00290 -3.12005 D29 -3.10324 -0.00056 -0.00019 -0.00455 -0.00475 -3.10798 D30 1.05971 -0.00057 -0.00027 -0.00507 -0.00534 1.05437 D31 -1.01003 -0.00055 -0.00021 -0.00422 -0.00443 -1.01446 D32 -1.09738 0.00016 0.00004 -0.00385 -0.00382 -1.10120 D33 3.06556 0.00016 -0.00004 -0.00438 -0.00442 3.06115 D34 0.99582 0.00017 0.00001 -0.00352 -0.00350 0.99232 D35 -3.11125 0.00001 -0.00006 -0.00329 -0.00336 -3.11461 D36 -1.03189 0.00001 -0.00005 -0.00326 -0.00331 -1.03520 D37 1.06003 0.00001 -0.00006 -0.00314 -0.00320 1.05683 D38 -0.95723 -0.00001 0.00007 -0.00327 -0.00319 -0.96043 D39 1.12214 -0.00001 0.00008 -0.00323 -0.00315 1.11899 D40 -3.06913 -0.00001 0.00007 -0.00311 -0.00303 -3.07217 D41 1.10469 -0.00002 -0.00001 -0.00395 -0.00396 1.10074 D42 -3.09912 -0.00002 0.00000 -0.00391 -0.00391 -3.10303 D43 -1.00721 -0.00002 -0.00001 -0.00379 -0.00380 -1.01101 D44 -3.03158 -0.00001 0.00047 -0.00220 -0.00173 -3.03331 D45 -0.95255 -0.00001 0.00046 -0.00258 -0.00212 -0.95467 D46 1.16579 -0.00001 0.00049 -0.00241 -0.00192 1.16388 D47 1.12549 0.00000 0.00039 -0.00272 -0.00233 1.12316 D48 -3.07866 -0.00001 0.00038 -0.00310 -0.00273 -3.08139 D49 -0.96032 -0.00001 0.00041 -0.00293 -0.00252 -0.96284 D50 -0.96229 0.00000 0.00043 -0.00242 -0.00199 -0.96428 D51 1.11675 0.00000 0.00042 -0.00280 -0.00238 1.11436 D52 -3.04810 -0.00001 0.00045 -0.00263 -0.00218 -3.05028 D53 1.04718 -0.00001 0.00008 -0.00119 -0.00111 1.04607 D54 -2.09973 -0.00002 0.00005 -0.00204 -0.00199 -2.10172 D55 3.13486 0.00001 0.00006 -0.00053 -0.00047 3.13439 D56 -0.01206 0.00000 0.00004 -0.00138 -0.00135 -0.01341 D57 -1.07265 0.00002 0.00002 -0.00053 -0.00051 -1.07316 D58 2.06361 0.00000 -0.00001 -0.00138 -0.00138 2.06223 D59 3.13652 -0.00001 -0.00002 -0.00094 -0.00096 3.13556 D60 -0.00491 -0.00001 -0.00002 -0.00071 -0.00073 -0.00564 D61 -0.00002 0.00000 0.00000 -0.00013 -0.00012 -0.00014 D62 -3.14144 0.00000 0.00000 0.00010 0.00010 -3.14134 D63 -3.13483 0.00001 0.00002 0.00099 0.00101 -3.13382 D64 0.00575 0.00001 0.00002 0.00081 0.00083 0.00658 D65 0.00160 0.00000 0.00000 0.00016 0.00016 0.00176 D66 -3.14101 0.00000 0.00000 -0.00002 -0.00002 -3.14103 D67 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00121 D68 3.14082 0.00000 0.00000 0.00014 0.00014 3.14097 D69 3.14022 -0.00001 0.00000 -0.00022 -0.00023 3.14000 D70 -0.00093 0.00000 0.00000 -0.00008 -0.00008 -0.00101 D71 0.00086 0.00000 0.00000 0.00010 0.00010 0.00096 D72 -3.14119 0.00000 0.00000 0.00015 0.00015 -3.14103 D73 -3.14117 0.00000 0.00000 -0.00005 -0.00005 -3.14122 D74 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D75 0.00069 0.00000 0.00000 -0.00007 -0.00007 0.00062 D76 3.14132 0.00000 0.00000 0.00002 0.00002 3.14134 D77 -3.14045 0.00000 0.00000 -0.00012 -0.00012 -3.14057 D78 0.00019 0.00000 0.00000 -0.00003 -0.00004 0.00015 D79 -0.00196 0.00000 0.00000 -0.00007 -0.00007 -0.00203 D80 3.14063 0.00000 0.00000 0.00011 0.00011 3.14075 D81 3.14059 0.00000 0.00000 -0.00015 -0.00015 3.14044 D82 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.014333 0.001800 NO RMS Displacement 0.004546 0.001200 NO Predicted change in Energy=-8.697250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172827 0.754603 0.180159 2 6 0 0.393911 -0.144597 0.994072 3 6 0 1.514809 0.081534 1.991600 4 1 0 2.402926 0.442402 1.448652 5 6 0 1.930590 -1.263049 2.634598 6 1 0 2.224887 -1.989826 1.866335 7 1 0 2.776029 -1.140554 3.318963 8 1 0 1.104092 -1.708720 3.202154 9 14 0 1.102375 1.373938 3.355776 10 6 0 -0.384103 0.781852 4.366914 11 1 0 -0.660217 1.512444 5.136422 12 1 0 -1.252978 0.646791 3.712368 13 1 0 -0.195168 -0.174503 4.867625 14 6 0 0.720317 3.084856 2.634619 15 1 0 0.600995 3.810241 3.448452 16 1 0 1.527776 3.448891 1.988177 17 1 0 -0.205349 3.083647 2.049746 18 6 0 2.627437 1.544102 4.472635 19 6 0 3.860344 1.964597 3.936329 20 6 0 4.995610 2.105238 4.734962 21 6 0 4.925372 1.827874 6.101971 22 6 0 3.716607 1.409919 6.659209 23 6 0 2.585446 1.270062 5.851429 24 1 0 1.654664 0.942104 6.308414 25 1 0 3.653538 1.191740 7.722569 26 1 0 5.807654 1.936776 6.727654 27 1 0 5.933994 2.431146 4.292797 28 1 0 3.940930 2.188519 2.873568 29 6 0 -1.296682 0.457042 -0.772694 30 1 0 -2.166510 1.100697 -0.581503 31 1 0 -0.999158 0.637570 -1.815073 32 1 0 -1.624694 -0.585226 -0.691963 33 1 0 0.212758 1.774477 0.156613 34 1 0 -0.021503 -1.155958 0.987863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338733 0.000000 3 C 2.565629 1.517435 0.000000 4 H 2.888088 2.141811 1.101712 0.000000 5 C 3.810454 2.510706 1.547329 2.130290 0.000000 6 H 4.015484 2.741932 2.193271 2.474246 1.097745 7 H 4.705259 3.474412 2.201379 2.478512 1.094590 8 H 4.102553 2.797582 2.199805 3.064158 1.097196 9 Si 3.477680 2.895775 1.923899 2.489240 2.856525 10 C 4.192171 3.583249 3.120646 4.049569 3.541234 11 H 5.037501 4.584324 4.082664 4.911973 4.546951 12 H 3.695247 3.275312 3.307749 4.304861 3.865771 13 H 4.778710 3.918203 3.355756 4.338207 3.269585 14 C 3.500308 3.636935 3.172480 3.349664 4.513207 15 H 4.540645 4.659142 4.106181 4.311437 5.307396 16 H 3.663354 3.897056 3.367383 3.177412 4.773102 17 H 2.986780 3.448929 3.460492 3.760397 4.878325 18 C 5.185570 4.465506 3.087488 3.226239 3.426963 19 C 5.642638 5.012159 3.581819 3.260319 3.979467 20 C 7.020199 6.342843 4.872103 4.504094 5.015101 21 C 7.887421 7.107420 5.619323 5.471347 5.526771 22 C 7.585197 6.749119 5.329080 5.460013 5.150932 23 C 6.327485 5.513438 4.178175 4.483612 4.146503 24 H 6.397686 5.568900 4.403978 4.942356 4.293688 25 H 8.468773 7.594975 6.216971 6.441085 5.906098 26 H 8.946137 8.155653 6.655873 6.457025 6.482562 27 H 7.551016 6.943238 5.508663 4.951030 5.694202 28 H 5.121871 4.642981 3.332163 2.728509 4.001487 29 C 1.503171 2.518240 3.960657 4.315286 4.998364 30 H 2.162101 3.254066 4.605612 5.043276 5.719863 31 H 2.162746 3.231674 4.595646 4.718492 5.656443 32 H 2.159550 2.666764 4.183606 4.675466 4.915842 33 H 1.090583 2.101666 2.815772 2.870649 4.279945 34 H 2.079791 1.093370 2.213397 2.940227 2.556144 6 7 8 9 10 6 H 0.000000 7 H 1.770635 0.000000 8 H 1.766243 1.769698 0.000000 9 Si 3.846215 3.020784 3.086483 0.000000 10 C 4.554330 3.844512 3.126394 1.892771 0.000000 11 H 5.593137 4.706308 4.150913 2.509306 1.096424 12 H 4.738685 4.425186 3.371132 2.490701 1.096183 13 H 4.261432 3.487064 2.610688 2.523287 1.095912 14 C 5.348494 4.748512 4.842287 1.895594 3.086165 15 H 6.227431 5.409058 5.547314 2.489085 3.314383 16 H 5.484565 4.938839 5.315468 2.521255 4.052995 17 H 5.628482 5.323851 5.099947 2.517730 3.271006 18 C 4.409478 2.925818 3.809928 1.897931 3.108308 19 C 4.753636 3.346467 4.650720 2.879637 4.427146 20 C 5.716247 4.179325 5.660361 4.194547 5.552307 21 C 6.309363 4.601779 5.959750 4.728948 5.682879 22 C 6.062601 4.306604 5.338761 4.212857 4.739715 23 C 5.161186 3.501538 4.252788 2.904922 3.355645 24 H 5.352890 3.812051 4.120540 3.034728 2.819871 25 H 6.816076 5.059779 5.945292 5.060683 5.266021 26 H 7.203252 5.502715 6.916811 5.816011 6.726424 27 H 6.260206 4.866018 6.454141 5.033908 6.530238 28 H 4.627946 3.555009 4.831571 2.992233 4.786930 29 C 5.035185 5.990071 5.123832 4.862144 5.230093 30 H 5.901492 6.683228 5.736351 5.124689 5.269295 31 H 5.554317 6.616048 5.924635 5.629952 6.214183 32 H 4.830845 5.980157 4.885966 5.259223 5.385184 33 H 4.598020 5.006818 4.711949 3.344622 4.366714 34 H 2.552120 3.641490 2.544719 3.642867 3.912105 11 12 13 14 15 11 H 0.000000 12 H 1.768799 0.000000 13 H 1.770399 1.768645 0.000000 14 C 3.261498 3.316564 4.055595 0.000000 15 H 3.117655 3.676178 4.304198 1.096697 0.000000 16 H 4.295182 4.307806 4.938496 1.096540 1.766890 17 H 3.493301 3.130512 4.307678 1.094959 1.770454 18 C 3.354145 4.054726 3.328171 3.064202 3.207928 19 C 4.698951 5.285153 4.678701 3.578994 3.777272 20 C 5.700961 6.497509 5.670890 4.863046 4.886183 21 C 5.677199 6.728832 5.634985 5.593302 5.447126 22 C 4.635297 5.827780 4.584992 5.289658 5.077159 23 C 3.332313 4.438192 3.284274 4.137638 4.020554 24 H 2.656601 3.909099 2.597030 4.354441 4.185190 25 H 5.039791 6.360235 4.982958 6.170487 5.868786 26 H 6.674236 7.785148 6.629561 6.629631 6.432132 27 H 6.711135 7.427879 6.684793 5.509929 5.572763 28 H 5.171860 5.482444 5.164053 3.351546 3.757078 29 C 6.036274 4.489286 5.781468 4.752207 5.715172 30 H 5.927320 4.413377 5.933407 4.755428 5.589387 31 H 7.014525 5.533273 6.779698 5.361489 6.350671 32 H 6.269011 4.588482 5.755107 5.480395 6.435593 33 H 5.062534 4.007924 5.114544 2.848723 3.889893 34 H 4.973817 3.491326 4.005741 4.609403 5.577197 16 17 18 19 20 16 H 0.000000 17 H 1.772263 0.000000 18 C 3.318133 4.033022 0.000000 19 C 3.382203 4.619667 1.408722 0.000000 20 C 4.623430 5.934445 2.447842 1.395143 0.000000 21 C 5.576258 6.657461 2.831213 2.417226 1.396630 22 C 5.546794 6.279351 2.446508 2.782517 2.412890 23 C 4.559680 5.052763 1.406390 2.403196 2.784404 24 H 4.996452 5.116845 2.163047 3.396660 3.871763 25 H 6.518961 7.116968 3.426239 3.869844 3.400210 26 H 6.562506 7.704176 3.918300 3.403569 2.158382 27 H 5.075611 6.568756 3.428192 2.155170 1.087332 28 H 2.862825 4.321060 2.167383 1.089080 2.141045 29 C 4.954910 4.007022 6.640323 7.144406 8.523131 30 H 5.075925 3.834281 6.980176 7.581563 8.976072 31 H 5.362241 4.642225 7.315003 7.645547 8.999681 32 H 5.778868 4.795012 7.020522 7.616320 8.973212 33 H 2.808481 2.339379 4.950939 5.256167 6.629205 34 H 4.960395 4.374430 5.143038 5.787922 7.060281 21 22 23 24 25 21 C 0.000000 22 C 1.395103 0.000000 23 C 2.418508 1.396994 0.000000 24 H 3.394811 2.143249 1.087541 0.000000 25 H 2.156054 1.087343 2.155950 2.461229 0.000000 26 H 1.087087 2.157484 3.405128 4.290973 2.486996 27 H 2.157398 3.399943 3.871721 4.959094 4.301156 28 H 3.394374 3.871384 3.398316 4.310305 4.958727 29 C 9.373055 9.015221 7.720811 7.686860 9.859714 30 H 9.772022 9.334591 7.999524 7.880195 10.140950 31 H 9.959742 9.728741 8.486736 8.551406 10.626444 32 H 9.740840 9.303216 7.998959 7.879861 10.090674 33 H 7.586756 7.395513 6.189913 6.373115 8.332002 34 H 7.715499 7.260947 6.027937 5.959837 8.023333 26 27 28 29 30 26 H 0.000000 27 H 2.487748 0.000000 28 H 4.289756 2.458736 0.000000 29 C 10.436303 9.046489 6.612550 0.000000 30 H 10.849428 9.547096 7.100823 1.098839 0.000000 31 H 10.999945 9.412310 6.985217 1.098939 1.760367 32 H 10.800509 9.543589 7.168182 1.095642 1.774289 33 H 8.631789 7.090259 4.631689 2.208541 2.580641 34 H 8.745814 7.697911 5.517452 2.706919 3.486611 31 32 33 34 31 H 0.000000 32 H 1.774233 0.000000 33 H 2.578534 3.108779 0.000000 34 H 3.468285 2.391187 3.055046 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2492239 0.3030110 0.2992734 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0348134462 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000131 -0.000576 0.000012 Rot= 1.000000 0.000062 0.000048 0.000076 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939271805 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002555680 -0.000810102 -0.002696699 2 6 -0.004226479 0.002105543 0.004262854 3 6 0.002864230 -0.004933261 -0.002065930 4 1 -0.001185609 0.003650878 0.000490837 5 6 -0.000008655 -0.000006069 0.000002255 6 1 0.000009651 0.000004622 -0.000005668 7 1 0.000005730 0.000005365 -0.000006578 8 1 0.000015035 -0.000001967 -0.000006849 9 14 0.000006960 -0.000003362 0.000003037 10 6 -0.000000557 -0.000006356 -0.000001004 11 1 -0.000003536 -0.000011838 0.000001339 12 1 0.000001782 -0.000011806 0.000000638 13 1 0.000003313 -0.000006873 -0.000003294 14 6 -0.000012788 0.000000122 0.000004482 15 1 -0.000010420 0.000000523 0.000003594 16 1 -0.000005910 0.000003608 0.000005772 17 1 -0.000005909 -0.000006050 0.000008721 18 6 0.000006138 -0.000002646 0.000007923 19 6 0.000000341 0.000009684 0.000007864 20 6 -0.000009654 0.000010947 -0.000005178 21 6 -0.000007808 0.000001923 0.000007241 22 6 0.000002453 0.000002487 -0.000001682 23 6 -0.000009909 0.000001768 -0.000002817 24 1 0.000004938 -0.000006247 0.000001279 25 1 0.000000008 -0.000001752 -0.000000393 26 1 -0.000002215 0.000007727 0.000000905 27 1 -0.000004711 0.000010597 0.000000716 28 1 -0.000004049 0.000008676 -0.000005520 29 6 0.000004659 0.000001989 0.000005695 30 1 -0.000003996 -0.000005413 -0.000000014 31 1 0.000002333 -0.000000502 -0.000000704 32 1 0.000005775 -0.000003367 -0.000002438 33 1 0.000001274 -0.000005841 -0.000004509 34 1 0.000011902 -0.000003004 -0.000005876 ------------------------------------------------------------------- Cartesian Forces: Max 0.004933261 RMS 0.001022856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002991726 RMS 0.000360052 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.12D-07 DEPred=-8.70D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.93D-02 DXMaxT set to 6.48D-01 ITU= 0 1 0 Eigenvalues --- 0.00025 0.00128 0.00151 0.00208 0.00252 Eigenvalues --- 0.00315 0.01004 0.01254 0.02004 0.02027 Eigenvalues --- 0.02058 0.02142 0.02185 0.02434 0.02522 Eigenvalues --- 0.02586 0.02653 0.02737 0.02768 0.03095 Eigenvalues --- 0.03194 0.03571 0.03941 0.04042 0.04428 Eigenvalues --- 0.04858 0.05075 0.05160 0.05294 0.05413 Eigenvalues --- 0.06974 0.07098 0.08488 0.08879 0.11448 Eigenvalues --- 0.11741 0.12105 0.12212 0.12435 0.13023 Eigenvalues --- 0.13119 0.13272 0.13361 0.14018 0.14492 Eigenvalues --- 0.14769 0.14888 0.15253 0.15349 0.15893 Eigenvalues --- 0.15977 0.16086 0.16278 0.16342 0.16760 Eigenvalues --- 0.17096 0.18330 0.18753 0.19324 0.19726 Eigenvalues --- 0.19945 0.21534 0.21917 0.22335 0.24262 Eigenvalues --- 0.28192 0.31343 0.31729 0.32685 0.33462 Eigenvalues --- 0.33677 0.33773 0.33815 0.33941 0.33957 Eigenvalues --- 0.34016 0.34077 0.34176 0.34267 0.34369 Eigenvalues --- 0.34581 0.34965 0.35129 0.35146 0.35161 Eigenvalues --- 0.35355 0.35411 0.36358 0.36675 0.41566 Eigenvalues --- 0.41935 0.46455 0.47061 0.50859 0.67637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.24923477D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93686 0.06314 Iteration 1 RMS(Cart)= 0.00123128 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52984 0.00001 0.00000 0.00001 0.00001 2.52985 R2 2.84058 -0.00001 0.00000 -0.00002 -0.00002 2.84056 R3 2.06090 0.00000 -0.00001 -0.00001 -0.00001 2.06089 R4 2.86754 0.00001 0.00003 0.00000 0.00003 2.86757 R5 2.06617 0.00000 -0.00001 0.00001 0.00000 2.06617 R6 2.08193 -0.00001 0.00000 -0.00002 -0.00002 2.08191 R7 2.92403 0.00000 0.00001 0.00001 0.00002 2.92405 R8 3.63564 0.00001 0.00000 0.00003 0.00003 3.63567 R9 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 R10 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 R11 2.07340 -0.00001 0.00000 -0.00002 -0.00002 2.07338 R12 3.57682 0.00000 0.00000 0.00002 0.00002 3.57683 R13 3.58215 0.00000 -0.00001 0.00003 0.00001 3.58217 R14 3.58657 0.00000 0.00000 -0.00001 -0.00001 3.58656 R15 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R16 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R17 2.07097 0.00000 0.00000 -0.00001 -0.00001 2.07096 R18 2.07246 0.00000 0.00000 0.00001 0.00001 2.07246 R19 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R20 2.06917 0.00000 0.00000 0.00000 -0.00001 2.06916 R21 2.66210 0.00000 0.00000 0.00000 0.00000 2.66210 R22 2.65769 0.00000 0.00000 -0.00001 -0.00001 2.65768 R23 2.63644 -0.00001 0.00000 -0.00002 -0.00002 2.63642 R24 2.05806 0.00001 0.00000 0.00002 0.00002 2.05808 R25 2.63925 0.00001 0.00000 0.00001 0.00001 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63636 0.00000 0.00000 -0.00001 -0.00001 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63994 0.00000 0.00000 0.00000 0.00000 2.63994 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05516 0.00000 0.00000 -0.00001 -0.00001 2.05515 R32 2.07650 0.00000 0.00000 0.00001 0.00001 2.07651 R33 2.07669 0.00000 0.00000 0.00000 0.00000 2.07670 R34 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A1 2.17601 0.00000 -0.00001 0.00001 0.00000 2.17601 A2 2.08470 0.00000 0.00001 -0.00002 -0.00001 2.08469 A3 2.02170 0.00000 0.00000 0.00001 0.00001 2.02170 A4 2.22974 0.00001 0.00000 -0.00004 -0.00004 2.22970 A5 2.04542 0.00007 0.00000 0.00005 0.00005 2.04547 A6 2.00670 -0.00002 0.00001 -0.00001 0.00000 2.00670 A7 1.89685 0.00001 0.00003 -0.00010 -0.00006 1.89679 A8 1.92002 0.00037 0.00000 -0.00002 -0.00003 1.91999 A9 1.99093 -0.00033 0.00003 -0.00004 -0.00001 1.99092 A10 1.84711 0.00104 -0.00004 0.00009 0.00005 1.84716 A11 1.87782 -0.00098 0.00005 0.00011 0.00017 1.87798 A12 1.92484 -0.00003 -0.00007 -0.00003 -0.00010 1.92473 A13 1.93534 0.00000 0.00001 -0.00001 0.00000 1.93534 A14 1.94993 0.00000 -0.00001 -0.00002 -0.00003 1.94990 A15 1.94498 0.00001 0.00001 0.00002 0.00003 1.94501 A16 1.88030 0.00000 -0.00001 0.00000 -0.00002 1.88029 A17 1.87030 0.00000 0.00000 0.00001 0.00001 1.87031 A18 1.87954 0.00000 0.00000 0.00001 0.00001 1.87955 A19 1.91454 0.00000 -0.00003 -0.00009 -0.00011 1.91442 A20 1.96034 0.00000 0.00002 0.00014 0.00016 1.96050 A21 1.88098 0.00000 -0.00002 0.00005 0.00003 1.88101 A22 1.90423 0.00000 -0.00003 -0.00011 -0.00013 1.90409 A23 1.92276 0.00000 0.00001 0.00004 0.00005 1.92281 A24 1.88063 0.00000 0.00005 -0.00003 0.00002 1.88065 A25 1.94364 0.00000 0.00000 0.00004 0.00004 1.94368 A26 1.91990 0.00000 -0.00002 0.00001 -0.00002 1.91988 A27 1.96239 0.00000 0.00002 -0.00001 0.00000 1.96239 A28 1.87713 0.00000 0.00001 -0.00004 -0.00003 1.87710 A29 1.87994 0.00000 0.00000 0.00000 0.00000 1.87994 A30 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A31 1.91410 0.00001 0.00001 -0.00001 0.00000 1.91410 A32 1.95574 0.00000 0.00002 0.00001 0.00004 1.95578 A33 1.95261 -0.00001 -0.00005 -0.00001 -0.00005 1.95256 A34 1.87340 0.00000 0.00000 -0.00002 -0.00002 1.87338 A35 1.88087 0.00000 0.00001 -0.00002 -0.00001 1.88086 A36 1.88387 0.00000 0.00000 0.00005 0.00005 1.88392 A37 2.10132 -0.00001 -0.00001 -0.00002 -0.00003 2.10129 A38 2.13584 0.00000 0.00001 0.00000 0.00000 2.13584 A39 2.04601 0.00001 0.00000 0.00003 0.00003 2.04603 A40 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12271 A41 2.09167 0.00000 0.00000 -0.00001 -0.00001 2.09166 A42 2.06879 0.00000 0.00000 0.00002 0.00002 2.06881 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A46 2.08751 0.00000 0.00000 0.00001 0.00001 2.08751 A47 2.09745 0.00000 0.00000 -0.00001 -0.00001 2.09744 A48 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09509 A50 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12139 0.00000 0.00000 -0.00002 -0.00002 2.12138 A53 2.09009 0.00001 0.00000 0.00003 0.00004 2.09013 A54 2.07170 0.00000 0.00000 -0.00001 -0.00002 2.07168 A55 1.94506 0.00000 0.00000 0.00003 0.00003 1.94509 A56 1.94586 0.00000 0.00000 -0.00001 -0.00001 1.94585 A57 1.94490 0.00000 -0.00001 -0.00001 -0.00002 1.94488 A58 1.85785 0.00000 0.00000 0.00001 0.00001 1.85786 A59 1.88328 0.00000 0.00000 0.00000 0.00000 1.88328 A60 1.88306 0.00000 0.00000 -0.00001 -0.00001 1.88306 D1 -3.12690 -0.00076 0.00004 -0.00004 0.00000 -3.12690 D2 -0.04367 0.00077 0.00003 0.00000 0.00003 -0.04363 D3 0.05884 -0.00076 0.00014 0.00002 0.00016 0.05900 D4 -3.14111 0.00077 0.00013 0.00006 0.00019 -3.14091 D5 2.14345 0.00000 0.00018 -0.00007 0.00011 2.14357 D6 -2.06652 0.00000 0.00018 -0.00005 0.00014 -2.06638 D7 0.03861 0.00000 0.00018 -0.00008 0.00011 0.03871 D8 -1.04086 0.00000 0.00009 -0.00013 -0.00004 -1.04090 D9 1.03235 0.00000 0.00009 -0.00011 -0.00002 1.03233 D10 3.13748 0.00000 0.00009 -0.00014 -0.00005 3.13743 D11 -1.04720 0.00299 0.00000 0.00000 0.00000 -1.04720 D12 -3.06206 0.00154 0.00004 -0.00004 0.00000 -3.06207 D13 1.04773 0.00154 0.00011 0.00005 0.00016 1.04789 D14 2.15165 0.00149 0.00001 -0.00004 -0.00003 2.15162 D15 0.13679 0.00003 0.00005 -0.00008 -0.00003 0.13676 D16 -2.03660 0.00003 0.00012 0.00001 0.00013 -2.03647 D17 0.98864 0.00032 0.00005 0.00006 0.00011 0.98875 D18 3.08646 0.00032 0.00004 0.00003 0.00007 3.08653 D19 -1.09324 0.00032 0.00004 0.00005 0.00008 -1.09316 D20 -1.05744 -0.00046 0.00004 0.00014 0.00018 -1.05726 D21 1.04038 -0.00046 0.00002 0.00011 0.00013 1.04052 D22 -3.13932 -0.00046 0.00003 0.00012 0.00015 -3.13917 D23 -3.08352 0.00014 0.00004 -0.00003 0.00001 -3.08351 D24 -0.98570 0.00014 0.00002 -0.00006 -0.00004 -0.98574 D25 1.11778 0.00014 0.00002 -0.00004 -0.00002 1.11776 D26 1.06961 0.00037 0.00020 0.00057 0.00077 1.07039 D27 -1.05122 0.00037 0.00024 0.00067 0.00092 -1.05031 D28 -3.12005 0.00037 0.00018 0.00060 0.00078 -3.11927 D29 -3.10798 -0.00052 0.00030 0.00050 0.00080 -3.10718 D30 1.05437 -0.00052 0.00034 0.00061 0.00095 1.05531 D31 -1.01446 -0.00052 0.00028 0.00053 0.00081 -1.01365 D32 -1.10120 0.00015 0.00024 0.00066 0.00090 -1.10030 D33 3.06115 0.00016 0.00028 0.00076 0.00104 3.06219 D34 0.99232 0.00016 0.00022 0.00069 0.00091 0.99323 D35 -3.11461 0.00000 0.00021 0.00035 0.00057 -3.11405 D36 -1.03520 0.00000 0.00021 0.00033 0.00054 -1.03465 D37 1.05683 0.00000 0.00020 0.00033 0.00053 1.05737 D38 -0.96043 0.00000 0.00020 0.00040 0.00060 -0.95982 D39 1.11899 0.00000 0.00020 0.00038 0.00058 1.11957 D40 -3.07217 0.00000 0.00019 0.00038 0.00057 -3.07160 D41 1.10074 0.00000 0.00025 0.00032 0.00057 1.10131 D42 -3.10303 0.00000 0.00025 0.00030 0.00055 -3.10248 D43 -1.01101 0.00000 0.00024 0.00030 0.00054 -1.01047 D44 -3.03331 0.00000 0.00011 -0.00047 -0.00036 -3.03366 D45 -0.95467 0.00000 0.00013 -0.00050 -0.00036 -0.95503 D46 1.16388 0.00000 0.00012 -0.00043 -0.00031 1.16357 D47 1.12316 0.00000 0.00015 -0.00037 -0.00022 1.12293 D48 -3.08139 0.00000 0.00017 -0.00040 -0.00023 -3.08162 D49 -0.96284 0.00000 0.00016 -0.00034 -0.00018 -0.96302 D50 -0.96428 0.00000 0.00013 -0.00034 -0.00022 -0.96449 D51 1.11436 0.00000 0.00015 -0.00037 -0.00022 1.11414 D52 -3.05028 0.00000 0.00014 -0.00030 -0.00017 -3.05044 D53 1.04607 0.00000 0.00007 -0.00118 -0.00111 1.04496 D54 -2.10172 0.00000 0.00013 -0.00143 -0.00131 -2.10303 D55 3.13439 0.00000 0.00003 -0.00123 -0.00120 3.13319 D56 -0.01341 0.00000 0.00009 -0.00149 -0.00140 -0.01481 D57 -1.07316 0.00000 0.00003 -0.00136 -0.00133 -1.07449 D58 2.06223 0.00000 0.00009 -0.00161 -0.00153 2.06070 D59 3.13556 0.00000 0.00006 -0.00024 -0.00018 3.13539 D60 -0.00564 0.00000 0.00005 -0.00028 -0.00023 -0.00587 D61 -0.00014 0.00000 0.00001 0.00001 0.00001 -0.00013 D62 -3.14134 0.00000 -0.00001 -0.00004 -0.00004 -3.14138 D63 -3.13382 0.00000 -0.00006 0.00024 0.00018 -3.13364 D64 0.00658 0.00000 -0.00005 0.00027 0.00022 0.00680 D65 0.00176 0.00000 -0.00001 -0.00001 -0.00002 0.00174 D66 -3.14103 0.00000 0.00000 0.00003 0.00003 -3.14100 D67 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D68 3.14097 0.00000 -0.00001 -0.00004 -0.00005 3.14092 D69 3.14000 0.00000 0.00001 0.00004 0.00006 3.14005 D70 -0.00101 0.00000 0.00001 0.00000 0.00001 -0.00101 D71 0.00096 0.00000 -0.00001 0.00000 -0.00001 0.00095 D72 -3.14103 0.00000 -0.00001 -0.00001 -0.00002 -3.14105 D73 -3.14122 0.00000 0.00000 0.00004 0.00004 -3.14117 D74 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D75 0.00062 0.00000 0.00000 0.00000 0.00001 0.00063 D76 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D77 -3.14057 0.00000 0.00001 0.00001 0.00001 -3.14055 D78 0.00015 0.00000 0.00000 -0.00002 -0.00001 0.00014 D79 -0.00203 0.00000 0.00000 0.00000 0.00001 -0.00202 D80 3.14075 0.00000 -0.00001 -0.00003 -0.00004 3.14071 D81 3.14044 0.00000 0.00001 0.00003 0.00004 3.14047 D82 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005305 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-3.131198D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172103 0.755170 0.179892 2 6 0 0.394011 -0.144385 0.993854 3 6 0 1.514710 0.081202 1.991752 4 1 0 2.403083 0.441783 1.449055 5 6 0 1.929750 -1.263645 2.634703 6 1 0 2.224094 -1.990400 1.866437 7 1 0 2.774990 -1.141539 3.319387 8 1 0 1.102903 -1.709118 3.201882 9 14 0 1.102245 1.373415 3.356123 10 6 0 -0.383848 0.780675 4.367460 11 1 0 -0.660462 1.511300 5.136757 12 1 0 -1.252639 0.644875 3.712952 13 1 0 -0.194305 -0.175413 4.868438 14 6 0 0.719259 3.084329 2.635431 15 1 0 0.599602 3.809439 3.449465 16 1 0 1.526476 3.448992 1.989039 17 1 0 -0.206466 3.082747 2.050660 18 6 0 2.627500 1.543972 4.472645 19 6 0 3.860472 1.963582 3.935798 20 6 0 4.995840 2.104693 4.734186 21 6 0 4.925639 1.828709 6.101482 22 6 0 3.716808 1.411668 6.659246 23 6 0 2.585529 1.271331 5.851711 24 1 0 1.654714 0.944069 6.309119 25 1 0 3.653779 1.194547 7.722825 26 1 0 5.808015 1.937967 6.726970 27 1 0 5.934289 2.429846 4.291604 28 1 0 3.941022 2.186367 2.872787 29 6 0 -1.295783 0.458211 -0.773341 30 1 0 -2.165377 1.102269 -0.582422 31 1 0 -0.997809 0.638634 -1.815611 32 1 0 -1.624313 -0.583905 -0.692768 33 1 0 0.214017 1.774836 0.156508 34 1 0 -0.021768 -1.155592 0.987386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338737 0.000000 3 C 2.565621 1.517450 0.000000 4 H 2.888005 2.141768 1.101701 0.000000 5 C 3.810446 2.510702 1.547339 2.130326 0.000000 6 H 4.015513 2.741965 2.193276 2.474219 1.097744 7 H 4.705241 3.474404 2.201367 2.478581 1.094593 8 H 4.102534 2.797554 2.199829 3.064188 1.097185 9 Si 3.477734 2.895795 1.923915 2.489382 2.856448 10 C 4.192996 3.583576 3.120540 4.049557 3.540399 11 H 5.037930 4.584414 4.082599 4.912059 4.546404 12 H 3.696246 3.275344 3.307337 4.304739 3.864281 13 H 4.780056 3.919117 3.355876 4.338149 3.268858 14 C 3.499884 3.636641 3.172671 3.350493 4.513332 15 H 4.540286 4.658864 4.106349 4.312225 5.307477 16 H 3.662631 3.896822 3.367812 3.178573 4.773726 17 H 2.986398 3.448448 3.460519 3.761165 4.878078 18 C 5.185337 4.465536 3.087528 3.226032 3.427477 19 C 5.641698 5.011477 3.581238 3.259408 3.979387 20 C 7.019290 6.342338 4.871727 4.503303 5.015419 21 C 7.886996 7.107504 5.619440 5.471008 5.527799 22 C 7.585291 6.749736 5.329622 5.460095 5.152457 23 C 6.327755 5.514143 4.178797 4.483839 4.147925 24 H 6.398466 5.570112 4.404975 4.942931 4.295460 25 H 8.469137 7.595912 6.217745 6.441357 5.907958 26 H 8.945673 8.155749 6.656000 6.456664 6.483665 27 H 7.549751 6.942370 5.508006 4.949939 5.694166 28 H 5.120333 4.641560 3.330906 2.726874 4.000560 29 C 1.503161 2.518234 3.960650 4.315197 4.998362 30 H 2.162115 3.254114 4.605648 5.043210 5.719922 31 H 2.162730 3.231621 4.595595 4.718354 5.656374 32 H 2.159530 2.666740 4.183597 4.675400 4.915839 33 H 1.090576 2.101656 2.815728 2.870491 4.279902 34 H 2.079822 1.093369 2.213408 2.940179 2.556120 6 7 8 9 10 6 H 0.000000 7 H 1.770626 0.000000 8 H 1.766239 1.769698 0.000000 9 Si 3.846161 3.020665 3.086390 0.000000 10 C 4.553605 3.843386 3.125391 1.892779 0.000000 11 H 5.592634 4.705605 4.150216 2.509344 1.096425 12 H 4.737294 4.423569 3.369133 2.490698 1.096185 13 H 4.260849 3.485638 2.610059 2.523293 1.095906 14 C 5.348715 4.748872 4.842023 1.895601 3.086031 15 H 6.227606 5.409382 5.546989 2.489091 3.314106 16 H 5.485315 4.939796 5.315685 2.521292 4.052917 17 H 5.628354 5.323846 5.099189 2.517692 3.270866 18 C 4.409857 2.926384 3.810752 1.897924 3.108360 19 C 4.753310 3.346641 4.650972 2.879607 4.427171 20 C 5.716322 4.179934 5.661101 4.194509 5.552346 21 C 6.310273 4.603011 5.961310 4.728915 5.682945 22 C 6.064097 4.308194 5.340896 4.212840 4.739811 23 C 5.162550 3.502927 4.254744 2.904911 3.355733 24 H 5.354692 3.813565 4.122963 3.034756 2.820013 25 H 6.818003 5.061604 5.947871 5.060673 5.266137 26 H 7.204258 5.504018 6.918494 5.815978 6.726498 27 H 6.259836 4.866329 6.454518 5.033867 6.530265 28 H 4.626658 3.554439 4.830945 2.992183 4.786911 29 C 5.035241 5.990060 5.123808 4.862161 5.231008 30 H 5.901607 6.683264 5.736420 5.124745 5.270541 31 H 5.554273 6.615984 5.924540 5.630006 6.215102 32 H 4.830941 5.980152 4.885910 5.259157 5.385790 33 H 4.597963 5.006759 4.711938 3.344791 4.367828 34 H 2.552161 3.641467 2.544655 3.642828 3.912177 11 12 13 14 15 11 H 0.000000 12 H 1.768781 0.000000 13 H 1.770395 1.768641 0.000000 14 C 3.261086 3.316680 4.055470 0.000000 15 H 3.117075 3.676232 4.303814 1.096701 0.000000 16 H 4.294821 4.307949 4.938455 1.096541 1.766880 17 H 3.492786 3.130640 4.307624 1.094955 1.770446 18 C 3.354521 4.054749 3.327991 3.064219 3.208054 19 C 4.699543 5.285125 4.678283 3.579700 3.778489 20 C 5.701573 6.497497 5.670495 4.863497 4.887082 21 C 5.677673 6.728868 5.634780 5.593186 5.447117 22 C 4.635557 5.827866 4.585044 5.289062 5.076315 23 C 3.332447 4.438273 3.284414 4.136953 4.019538 24 H 2.656355 3.909259 2.597629 4.353363 4.183446 25 H 5.039917 6.360359 4.983179 6.169624 5.867475 26 H 6.674730 7.785193 6.629357 6.629501 6.432108 27 H 6.711837 7.427845 6.684294 5.510698 5.574169 28 H 5.172517 5.482352 5.163483 3.352974 3.759256 29 C 6.036712 4.490381 5.783113 4.751486 5.714481 30 H 5.927992 4.415035 5.935442 4.754394 5.588380 31 H 7.015039 5.534436 6.781209 5.361112 6.350335 32 H 6.269151 4.588944 5.756630 5.479523 6.434699 33 H 5.063305 4.009512 5.115905 2.848702 3.889968 34 H 4.973683 3.490764 4.006629 4.608916 5.576689 16 17 18 19 20 16 H 0.000000 17 H 1.772292 0.000000 18 C 3.318080 4.033014 0.000000 19 C 3.382876 4.620201 1.408721 0.000000 20 C 4.623792 5.934802 2.447824 1.395133 0.000000 21 C 5.576004 6.657347 2.831189 2.417222 1.396637 22 C 5.546087 6.278825 2.446491 2.782520 2.412895 23 C 4.558951 5.052173 1.406385 2.403209 2.784412 24 H 4.995416 5.115897 2.163061 3.396679 3.871768 25 H 6.517994 7.116196 3.426225 3.869846 3.400214 26 H 6.562223 7.704049 3.918276 3.403560 2.158383 27 H 5.076345 6.569397 3.428177 2.155161 1.087331 28 H 2.864483 4.322157 2.167385 1.089089 2.141055 29 C 4.953853 4.006218 6.640135 7.143465 8.522222 30 H 5.074376 3.833112 6.980005 7.580701 8.975199 31 H 5.361482 4.641979 7.314689 7.644415 8.998499 32 H 5.777873 4.793852 7.020489 7.615522 8.972558 33 H 2.807760 2.339925 4.950479 5.255025 6.627953 34 H 4.960097 4.373578 5.143277 5.787414 7.060053 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418506 1.396996 0.000000 24 H 3.394798 2.143238 1.087538 0.000000 25 H 2.156048 1.087343 2.155951 2.461212 0.000000 26 H 1.087088 2.157481 3.405128 4.290961 2.486992 27 H 2.157405 3.399946 3.871729 4.959099 4.301158 28 H 3.394387 3.871395 3.398329 4.310323 4.958738 29 C 9.372703 9.015458 7.721208 7.687830 9.860284 30 H 9.771633 9.334751 7.999860 7.881083 10.141412 31 H 9.959111 9.728740 8.486957 8.552217 10.626762 32 H 9.740863 9.303869 7.999679 7.881189 10.091747 33 H 7.585843 7.395068 6.189744 6.373414 8.331738 34 H 7.716014 7.262077 6.029063 5.961544 8.024895 26 27 28 29 30 26 H 0.000000 27 H 2.487749 0.000000 28 H 4.289766 2.458747 0.000000 29 C 10.435913 9.045162 6.610968 0.000000 30 H 10.848990 9.545846 7.099425 1.098842 0.000000 31 H 10.999236 9.410659 6.983452 1.098940 1.760377 32 H 10.800549 9.542490 7.166627 1.095641 1.774290 33 H 8.630782 7.088693 4.630129 2.208533 2.580674 34 H 8.746388 7.697262 5.516079 2.706961 3.486731 31 32 33 34 31 H 0.000000 32 H 1.774228 0.000000 33 H 2.578513 3.108760 0.000000 34 H 3.468241 2.391212 3.055056 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2490270 0.3030240 0.2992716 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 969.0315982744 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000009 -0.000083 0.000046 Rot= 1.000000 0.000001 -0.000007 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939271836 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002564402 -0.000822920 -0.002697653 2 6 -0.004224952 0.002114203 0.004267225 3 6 0.002844701 -0.004938641 -0.002069705 4 1 -0.001176461 0.003653458 0.000496226 5 6 0.000006650 0.000001644 -0.000003952 6 1 0.000009654 0.000004392 -0.000005660 7 1 0.000006553 0.000003897 -0.000004284 8 1 0.000009888 -0.000001239 -0.000004882 9 14 -0.000002428 -0.000001435 0.000000276 10 6 0.000000235 -0.000007078 0.000001381 11 1 -0.000001412 -0.000011384 0.000000838 12 1 0.000001073 -0.000010732 -0.000000327 13 1 0.000003996 -0.000008973 -0.000002002 14 6 -0.000007048 -0.000001853 0.000002878 15 1 -0.000008533 -0.000003334 0.000005090 16 1 -0.000008346 0.000002440 0.000004161 17 1 -0.000006373 -0.000004455 0.000004238 18 6 -0.000000317 -0.000001101 0.000003128 19 6 -0.000002740 0.000006340 0.000002295 20 6 -0.000003598 0.000009247 0.000000563 21 6 -0.000003333 0.000004639 0.000002637 22 6 0.000000504 0.000001092 -0.000000013 23 6 -0.000002274 -0.000000799 -0.000000678 24 1 0.000000919 -0.000005489 -0.000000143 25 1 -0.000000007 -0.000001192 0.000000089 26 1 -0.000002657 0.000007593 0.000001103 27 1 -0.000004409 0.000011902 0.000001702 28 1 -0.000004328 0.000009041 0.000000518 29 6 0.000002032 -0.000000869 0.000000906 30 1 -0.000001074 -0.000005945 0.000000388 31 1 0.000000598 0.000000573 -0.000000771 32 1 0.000004341 -0.000003813 -0.000002743 33 1 -0.000001943 0.000001495 0.000001672 34 1 0.000006690 -0.000000707 -0.000004501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004938641 RMS 0.001023288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002991337 RMS 0.000360000 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 61 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.04D-08 DEPred=-3.13D-08 R= 9.71D-01 Trust test= 9.71D-01 RLast= 4.63D-03 DXMaxT set to 6.48D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00029 0.00133 0.00147 0.00210 0.00251 Eigenvalues --- 0.00314 0.01005 0.01238 0.01988 0.02030 Eigenvalues --- 0.02059 0.02141 0.02185 0.02436 0.02518 Eigenvalues --- 0.02523 0.02640 0.02737 0.02770 0.03085 Eigenvalues --- 0.03216 0.03565 0.03936 0.04030 0.04434 Eigenvalues --- 0.04835 0.05052 0.05149 0.05287 0.05407 Eigenvalues --- 0.06965 0.07098 0.08495 0.08876 0.11443 Eigenvalues --- 0.11744 0.12101 0.12207 0.12438 0.12949 Eigenvalues --- 0.13137 0.13270 0.13359 0.14036 0.14489 Eigenvalues --- 0.14713 0.14885 0.15255 0.15335 0.15903 Eigenvalues --- 0.15977 0.16086 0.16276 0.16334 0.16729 Eigenvalues --- 0.17047 0.18224 0.18720 0.19292 0.19628 Eigenvalues --- 0.19898 0.21532 0.21919 0.22328 0.24277 Eigenvalues --- 0.28155 0.31291 0.31690 0.32677 0.33453 Eigenvalues --- 0.33673 0.33773 0.33816 0.33937 0.33955 Eigenvalues --- 0.34017 0.34074 0.34177 0.34222 0.34369 Eigenvalues --- 0.34582 0.34976 0.35129 0.35145 0.35158 Eigenvalues --- 0.35358 0.35404 0.36386 0.36619 0.41557 Eigenvalues --- 0.41918 0.46455 0.47069 0.50853 0.67497 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.20751857D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91727 0.07361 0.00912 Iteration 1 RMS(Cart)= 0.00057846 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52985 0.00000 0.00000 0.00000 0.00000 2.52985 R2 2.84056 0.00000 0.00000 0.00000 0.00000 2.84056 R3 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R4 2.86757 0.00000 0.00000 0.00001 0.00001 2.86758 R5 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R6 2.08191 0.00000 0.00000 -0.00001 0.00000 2.08191 R7 2.92405 0.00000 0.00000 0.00000 0.00000 2.92404 R8 3.63567 0.00000 0.00000 0.00001 0.00001 3.63568 R9 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 R10 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 R11 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 R12 3.57683 0.00000 0.00000 0.00001 0.00000 3.57684 R13 3.58217 0.00000 0.00000 0.00001 0.00000 3.58217 R14 3.58656 0.00000 0.00000 0.00000 0.00000 3.58655 R15 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R16 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R17 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R18 2.07246 0.00000 0.00000 0.00000 0.00000 2.07246 R19 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R20 2.06916 0.00000 0.00000 0.00000 0.00000 2.06916 R21 2.66210 0.00000 0.00000 0.00000 0.00000 2.66210 R22 2.65768 0.00000 0.00000 0.00000 0.00000 2.65768 R23 2.63642 0.00000 0.00000 0.00000 0.00000 2.63642 R24 2.05808 0.00000 0.00000 0.00001 0.00000 2.05808 R25 2.63926 0.00000 0.00000 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63994 0.00000 0.00000 0.00000 0.00000 2.63994 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 R33 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 R34 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A1 2.17601 0.00000 0.00000 0.00000 0.00000 2.17601 A2 2.08469 0.00000 0.00000 -0.00001 -0.00001 2.08468 A3 2.02170 0.00000 0.00000 0.00000 0.00000 2.02171 A4 2.22970 0.00002 0.00000 -0.00002 -0.00002 2.22968 A5 2.04547 0.00007 0.00000 0.00001 0.00000 2.04547 A6 2.00670 -0.00002 0.00000 0.00001 0.00002 2.00671 A7 1.89679 0.00002 0.00001 -0.00001 0.00000 1.89679 A8 1.91999 0.00037 0.00000 0.00000 0.00001 1.92000 A9 1.99092 -0.00033 0.00000 -0.00002 -0.00001 1.99091 A10 1.84716 0.00104 -0.00001 0.00001 0.00000 1.84716 A11 1.87798 -0.00098 -0.00001 0.00000 0.00000 1.87798 A12 1.92473 -0.00003 0.00000 0.00001 0.00001 1.92474 A13 1.93534 0.00000 0.00000 0.00000 0.00000 1.93534 A14 1.94990 0.00000 0.00000 -0.00001 -0.00001 1.94989 A15 1.94501 0.00000 0.00000 0.00001 0.00001 1.94502 A16 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A17 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A18 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A19 1.91442 0.00000 0.00001 0.00000 0.00000 1.91443 A20 1.96050 0.00000 -0.00001 -0.00001 -0.00002 1.96048 A21 1.88101 0.00000 -0.00001 0.00001 0.00001 1.88101 A22 1.90409 0.00000 0.00001 0.00000 0.00001 1.90410 A23 1.92281 0.00000 0.00000 0.00001 0.00001 1.92281 A24 1.88065 0.00000 0.00001 -0.00001 0.00000 1.88065 A25 1.94368 0.00000 0.00000 0.00000 0.00000 1.94367 A26 1.91988 0.00000 0.00000 0.00000 0.00000 1.91988 A27 1.96239 0.00000 0.00000 0.00001 0.00001 1.96240 A28 1.87710 0.00000 0.00000 0.00001 0.00001 1.87711 A29 1.87994 0.00000 0.00000 0.00000 0.00000 1.87994 A30 1.87753 0.00000 0.00000 -0.00002 -0.00002 1.87751 A31 1.91410 0.00000 0.00000 0.00001 0.00001 1.91411 A32 1.95578 0.00000 0.00000 0.00002 0.00002 1.95580 A33 1.95256 0.00000 0.00000 -0.00002 -0.00003 1.95253 A34 1.87338 0.00000 0.00000 0.00000 0.00000 1.87338 A35 1.88086 0.00000 0.00000 0.00000 0.00000 1.88086 A36 1.88392 0.00000 0.00000 -0.00001 -0.00001 1.88391 A37 2.10129 0.00000 0.00000 -0.00003 -0.00002 2.10127 A38 2.13584 0.00000 0.00000 0.00002 0.00002 2.13586 A39 2.04603 0.00000 0.00000 0.00001 0.00000 2.04604 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A42 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A46 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A47 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 A48 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A49 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A50 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12138 0.00000 0.00000 0.00000 0.00000 2.12137 A53 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A54 2.07168 0.00000 0.00000 0.00000 0.00000 2.07169 A55 1.94509 0.00000 0.00000 0.00001 0.00001 1.94510 A56 1.94585 0.00000 0.00000 0.00000 0.00000 1.94585 A57 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A58 1.85786 0.00000 0.00000 0.00000 0.00000 1.85786 A59 1.88328 0.00000 0.00000 0.00000 0.00000 1.88327 A60 1.88306 0.00000 0.00000 0.00000 0.00000 1.88305 D1 -3.12690 -0.00076 0.00001 -0.00002 -0.00001 -3.12692 D2 -0.04363 0.00076 0.00000 0.00000 0.00000 -0.04364 D3 0.05900 -0.00076 0.00001 0.00000 0.00000 0.05901 D4 -3.14091 0.00076 0.00000 0.00002 0.00002 -3.14090 D5 2.14357 0.00000 0.00002 -0.00003 -0.00001 2.14355 D6 -2.06638 0.00000 0.00002 -0.00003 -0.00001 -2.06640 D7 0.03871 0.00000 0.00002 -0.00003 -0.00002 0.03870 D8 -1.04090 0.00000 0.00002 -0.00005 -0.00003 -1.04093 D9 1.03233 0.00000 0.00001 -0.00004 -0.00003 1.03231 D10 3.13743 0.00000 0.00002 -0.00005 -0.00004 3.13740 D11 -1.04720 0.00299 0.00000 0.00000 0.00000 -1.04720 D12 -3.06207 0.00154 0.00001 -0.00001 0.00000 -3.06207 D13 1.04789 0.00154 0.00000 -0.00001 -0.00001 1.04789 D14 2.15162 0.00149 0.00000 -0.00002 -0.00001 2.15161 D15 0.13676 0.00004 0.00001 -0.00002 -0.00001 0.13674 D16 -2.03647 0.00003 0.00001 -0.00003 -0.00002 -2.03649 D17 0.98875 0.00032 0.00000 -0.00001 -0.00001 0.98874 D18 3.08653 0.00032 0.00000 -0.00001 -0.00001 3.08652 D19 -1.09316 0.00032 0.00000 -0.00001 -0.00002 -1.09317 D20 -1.05726 -0.00046 -0.00001 -0.00001 -0.00001 -1.05728 D21 1.04052 -0.00046 -0.00001 -0.00001 -0.00002 1.04050 D22 -3.13917 -0.00046 -0.00001 -0.00001 -0.00002 -3.13919 D23 -3.08351 0.00014 0.00000 -0.00002 -0.00001 -3.08353 D24 -0.98574 0.00014 0.00001 -0.00002 -0.00002 -0.98575 D25 1.11776 0.00014 0.00000 -0.00002 -0.00002 1.11774 D26 1.07039 0.00037 -0.00003 -0.00001 -0.00004 1.07035 D27 -1.05031 0.00037 -0.00004 0.00000 -0.00004 -1.05034 D28 -3.11927 0.00037 -0.00004 0.00001 -0.00003 -3.11930 D29 -3.10718 -0.00052 -0.00002 -0.00002 -0.00005 -3.10723 D30 1.05531 -0.00052 -0.00003 -0.00001 -0.00004 1.05527 D31 -1.01365 -0.00052 -0.00003 -0.00001 -0.00003 -1.01368 D32 -1.10030 0.00015 -0.00004 -0.00001 -0.00005 -1.10035 D33 3.06219 0.00015 -0.00005 0.00000 -0.00004 3.06215 D34 0.99323 0.00015 -0.00004 0.00001 -0.00003 0.99319 D35 -3.11405 0.00000 -0.00002 -0.00003 -0.00005 -3.11409 D36 -1.03465 0.00000 -0.00001 -0.00002 -0.00003 -1.03469 D37 1.05737 0.00000 -0.00002 -0.00003 -0.00005 1.05732 D38 -0.95982 0.00000 -0.00002 -0.00005 -0.00007 -0.95989 D39 1.11957 0.00000 -0.00002 -0.00003 -0.00005 1.11952 D40 -3.07160 0.00000 -0.00002 -0.00005 -0.00007 -3.07167 D41 1.10131 0.00000 -0.00001 -0.00005 -0.00006 1.10124 D42 -3.10248 0.00000 -0.00001 -0.00004 -0.00005 -3.10253 D43 -1.01047 0.00000 -0.00001 -0.00005 -0.00007 -1.01053 D44 -3.03366 0.00000 0.00005 0.00005 0.00009 -3.03357 D45 -0.95503 0.00000 0.00005 0.00007 0.00012 -0.95491 D46 1.16357 0.00000 0.00004 0.00005 0.00010 1.16367 D47 1.12293 0.00000 0.00004 0.00006 0.00010 1.12303 D48 -3.08162 0.00000 0.00004 0.00008 0.00012 -3.08150 D49 -0.96302 0.00000 0.00004 0.00006 0.00010 -0.96291 D50 -0.96449 0.00000 0.00004 0.00005 0.00009 -0.96440 D51 1.11414 0.00000 0.00004 0.00007 0.00011 1.11425 D52 -3.05044 0.00000 0.00003 0.00006 0.00009 -3.05035 D53 1.04496 0.00000 0.00010 0.00079 0.00090 1.04586 D54 -2.10303 0.00000 0.00013 0.00080 0.00093 -2.10211 D55 3.13319 0.00000 0.00010 0.00080 0.00091 3.13410 D56 -0.01481 0.00000 0.00013 0.00081 0.00094 -0.01387 D57 -1.07449 0.00000 0.00011 0.00080 0.00092 -1.07357 D58 2.06070 0.00000 0.00014 0.00081 0.00095 2.06165 D59 3.13539 0.00000 0.00002 0.00002 0.00005 3.13543 D60 -0.00587 0.00000 0.00003 0.00004 0.00007 -0.00580 D61 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D62 -3.14138 0.00000 0.00000 0.00004 0.00004 -3.14134 D63 -3.13364 0.00000 -0.00002 -0.00002 -0.00005 -3.13369 D64 0.00680 0.00000 -0.00003 -0.00002 -0.00005 0.00676 D65 0.00174 0.00000 0.00000 -0.00002 -0.00002 0.00172 D66 -3.14100 0.00000 0.00000 -0.00002 -0.00002 -3.14102 D67 -0.00121 0.00000 0.00000 -0.00001 -0.00001 -0.00122 D68 3.14092 0.00000 0.00000 -0.00001 -0.00001 3.14091 D69 3.14005 0.00000 0.00000 -0.00002 -0.00003 3.14003 D70 -0.00101 0.00000 0.00000 -0.00003 -0.00003 -0.00104 D71 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D72 -3.14105 0.00000 0.00000 0.00001 0.00001 -3.14104 D73 -3.14117 0.00000 0.00000 0.00000 -0.00001 -3.14118 D74 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D75 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D76 3.14132 0.00000 0.00000 0.00001 0.00002 3.14134 D77 -3.14055 0.00000 0.00000 -0.00001 -0.00001 -3.14056 D78 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D79 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 D80 3.14071 0.00000 0.00000 0.00000 0.00001 3.14072 D81 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D82 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003010 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-9.852844D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5032 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5175 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1017 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5473 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9239 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0946 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0972 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8928 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8956 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8979 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0962 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0959 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0965 -DE/DX = 0.0 ! ! R20 R(14,17) 1.095 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4064 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0891 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0988 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.6762 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.4439 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.8351 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.7524 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.1966 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 114.9753 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.678 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.0075 -DE/DX = 0.0004 ! ! A9 A(2,3,9) 114.0712 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 105.8345 -DE/DX = 0.001 ! ! A11 A(4,3,9) 107.6005 -DE/DX = -0.001 ! ! A12 A(5,3,9) 110.2791 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.8867 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.7208 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.441 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7325 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1608 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6903 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.6884 -DE/DX = 0.0 ! ! A20 A(3,9,14) 112.3285 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.7737 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.0965 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1686 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.7533 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3644 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.001 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4369 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5498 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7126 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5744 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.6699 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.0578 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.8732 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3368 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7655 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.9408 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3952 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3747 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2291 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6225 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8432 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5342 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9572 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9795 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0633 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6056 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1744 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.22 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0396 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.065 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8954 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5459 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7555 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6986 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4453 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4889 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4336 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4474 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.9037 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8911 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.1582 -DE/DX = -0.0008 ! ! D2 D(29,1,2,34) -2.5001 -DE/DX = 0.0008 ! ! D3 D(33,1,2,3) 3.3807 -DE/DX = -0.0008 ! ! D4 D(33,1,2,34) -179.9612 -DE/DX = 0.0008 ! ! D5 D(2,1,29,30) 122.8173 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.3951 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.2181 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6392 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1484 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7616 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -60.0 -DE/DX = 0.003 ! ! D12 D(1,2,3,5) -175.4434 -DE/DX = 0.0015 ! ! D13 D(1,2,3,9) 60.04 -DE/DX = 0.0015 ! ! D14 D(34,2,3,4) 123.2789 -DE/DX = 0.0015 ! ! D15 D(34,2,3,5) 7.8355 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -116.6811 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 56.6513 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 176.8451 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -62.6332 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -60.5767 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 59.6171 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -179.8612 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -176.6724 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.4786 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.0431 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 61.3287 -DE/DX = 0.0004 ! ! D27 D(2,3,9,14) -60.1782 -DE/DX = 0.0004 ! ! D28 D(2,3,9,18) -178.7209 -DE/DX = 0.0004 ! ! D29 D(4,3,9,10) -178.0283 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 60.4649 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -58.0778 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -63.0427 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 175.4505 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 56.9078 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) -178.4217 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.2813 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.5826 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -54.9938 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 64.1466 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -175.9896 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 63.1003 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -177.7593 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -57.8954 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -173.8161 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -54.7192 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 66.6677 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 64.3394 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -176.5637 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -55.1768 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -55.2614 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 63.8355 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -174.7776 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 59.872 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -120.4949 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) 179.5184 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) -0.8485 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -61.5635 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 118.0696 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.6444 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.3364 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) -0.0072 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9879 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.5445 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.3898 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0996 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9661 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0692 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9612 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.9118 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0578 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0545 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9689 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) -179.976 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) 0.0006 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0361 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) 179.9845 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9405 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0079 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1156 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9494 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9359 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00894628 RMS(Int)= 0.00512802 Iteration 2 RMS(Cart)= 0.00012787 RMS(Int)= 0.00512784 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00512784 Iteration 1 RMS(Cart)= 0.00536496 RMS(Int)= 0.00311605 Iteration 2 RMS(Cart)= 0.00323446 RMS(Int)= 0.00346755 Iteration 3 RMS(Cart)= 0.00195609 RMS(Int)= 0.00396130 Iteration 4 RMS(Cart)= 0.00118522 RMS(Int)= 0.00433085 Iteration 5 RMS(Cart)= 0.00071897 RMS(Int)= 0.00457460 Iteration 6 RMS(Cart)= 0.00043644 RMS(Int)= 0.00472864 Iteration 7 RMS(Cart)= 0.00026505 RMS(Int)= 0.00482421 Iteration 8 RMS(Cart)= 0.00016101 RMS(Int)= 0.00488296 Iteration 9 RMS(Cart)= 0.00009782 RMS(Int)= 0.00491891 Iteration 10 RMS(Cart)= 0.00005944 RMS(Int)= 0.00494084 Iteration 11 RMS(Cart)= 0.00003612 RMS(Int)= 0.00495420 Iteration 12 RMS(Cart)= 0.00002195 RMS(Int)= 0.00496233 Iteration 13 RMS(Cart)= 0.00001334 RMS(Int)= 0.00496727 Iteration 14 RMS(Cart)= 0.00000810 RMS(Int)= 0.00497028 Iteration 15 RMS(Cart)= 0.00000493 RMS(Int)= 0.00497211 Iteration 16 RMS(Cart)= 0.00000299 RMS(Int)= 0.00497322 Iteration 17 RMS(Cart)= 0.00000182 RMS(Int)= 0.00497389 Iteration 18 RMS(Cart)= 0.00000111 RMS(Int)= 0.00497430 Iteration 19 RMS(Cart)= 0.00000067 RMS(Int)= 0.00497455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155705 0.759117 0.168426 2 6 0 0.374464 -0.137962 1.009005 3 6 0 1.503223 0.071783 2.001284 4 1 0 2.378750 0.467080 1.461786 5 6 0 1.919361 -1.272379 2.644956 6 1 0 2.215431 -1.998921 1.877152 7 1 0 2.763749 -1.149011 3.330465 8 1 0 1.092529 -1.718808 3.211403 9 14 0 1.094957 1.365313 3.365676 10 6 0 -0.383832 0.770396 4.386407 11 1 0 -0.658046 1.501626 5.155988 12 1 0 -1.255932 0.631138 3.737043 13 1 0 -0.188933 -0.184312 4.887964 14 6 0 0.703323 3.073897 2.644092 15 1 0 0.586380 3.800178 3.457476 16 1 0 1.505849 3.439530 1.992424 17 1 0 -0.225719 3.068775 2.064626 18 6 0 2.626001 1.541973 4.473293 19 6 0 3.854517 1.964984 3.928944 20 6 0 4.993991 2.110558 4.720654 21 6 0 4.932525 1.835766 6.088616 22 6 0 3.728258 1.415437 6.653739 23 6 0 2.592815 1.270639 5.852857 24 1 0 1.665691 0.940881 6.315936 25 1 0 3.672030 1.199232 7.717888 26 1 0 5.818121 1.948506 6.708916 27 1 0 5.928838 2.438259 4.272360 28 1 0 3.928241 2.186950 2.865262 29 6 0 -1.272022 0.471703 -0.796324 30 1 0 -2.127530 1.141554 -0.632004 31 1 0 -0.953563 0.623275 -1.837185 32 1 0 -1.628593 -0.559873 -0.700196 33 1 0 0.257003 1.767931 0.130804 34 1 0 -0.052295 -1.144584 1.001678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338807 0.000000 3 C 2.565899 1.517467 0.000000 4 H 2.860337 2.142019 1.101756 0.000000 5 C 3.816553 2.519909 1.547338 2.153287 0.000000 6 H 4.018557 2.757898 2.193276 2.506065 1.097745 7 H 4.707723 3.481390 2.201360 2.500387 1.094593 8 H 4.117999 2.804505 2.199835 3.081174 1.097184 9 Si 3.486264 2.886666 1.923920 2.465714 2.855958 10 C 4.224161 3.578683 3.120552 4.034509 3.536987 11 H 5.067489 4.577313 4.082608 4.892805 4.543502 12 H 3.736564 3.269847 3.307366 4.291226 3.859860 13 H 4.813025 3.919935 3.355875 4.330820 3.264947 14 C 3.496436 3.619074 3.172654 3.316685 4.513188 15 H 4.540550 4.642076 4.106340 4.278424 5.307340 16 H 3.643123 3.878865 3.367760 3.143087 4.774817 17 H 2.989147 3.428953 3.460523 3.730348 4.876861 18 C 5.184847 4.460145 3.087543 3.207134 3.429685 19 C 5.628276 5.005916 3.581713 3.241677 3.984215 20 C 7.004894 6.338155 4.872068 4.490070 5.020572 21 C 7.880222 7.104503 5.619433 5.459178 5.531592 22 C 7.587833 6.747148 5.329308 5.447654 5.154300 23 C 6.334728 5.510730 4.178406 4.469120 4.148627 24 H 6.414234 5.567287 4.404310 4.929068 4.294061 25 H 8.475826 7.594152 6.217268 6.430197 5.908921 26 H 8.937520 8.153265 6.655992 6.446416 6.487696 27 H 7.528841 6.938117 5.508545 4.938421 5.700279 28 H 5.098063 4.634677 3.331832 2.707143 4.006381 29 C 1.503168 2.518297 3.960875 4.292693 5.006911 30 H 2.162184 3.254235 4.610963 5.014522 5.739587 31 H 2.162754 3.231707 4.590619 4.691685 5.651263 32 H 2.159546 2.666761 4.183928 4.667718 4.928051 33 H 1.090619 2.101776 2.815791 2.822328 4.281107 34 H 2.080644 1.093373 2.213232 2.952819 2.569849 6 7 8 9 10 6 H 0.000000 7 H 1.770626 0.000000 8 H 1.766238 1.769695 0.000000 9 Si 3.845677 3.017936 3.087979 0.000000 10 C 4.552103 3.834893 3.123526 1.892785 0.000000 11 H 5.591195 4.697563 4.149352 2.509346 1.096424 12 H 4.735690 4.414983 3.363601 2.490704 1.096186 13 H 4.258963 3.474879 2.609153 2.523306 1.095908 14 C 5.348659 4.748623 4.841833 1.895605 3.086046 15 H 6.227421 5.408470 5.547608 2.489105 3.314182 16 H 5.485758 4.942406 5.316503 2.521315 4.052940 17 H 5.628135 5.322499 5.096453 2.517677 3.270812 18 C 4.409813 2.926847 3.817931 1.897926 3.108372 19 C 4.754892 3.353344 4.659803 2.879592 4.427179 20 C 5.717843 4.187052 5.671269 4.194499 5.552363 21 C 6.310614 4.606504 5.971509 4.728917 5.682973 22 C 6.063190 4.307067 5.349788 4.212855 4.739848 23 C 5.161267 3.499484 4.262034 2.904929 3.355763 24 H 5.352332 3.806103 4.128025 3.034784 2.820052 25 H 6.816456 5.058528 5.956273 5.060696 5.266183 26 H 7.204686 5.507970 6.929142 5.815982 6.726530 27 H 6.262186 4.875804 6.465038 5.033855 6.530281 28 H 4.629427 3.563859 4.839011 2.992156 4.786907 29 C 5.041208 5.995377 5.143084 4.870664 5.266763 30 H 5.917748 6.698691 5.772541 5.139643 5.325663 31 H 5.542086 6.607874 5.929594 5.640639 6.251346 32 H 4.846658 5.990491 4.903901 5.258838 5.403015 33 H 4.590680 5.003015 4.727108 3.365808 4.417681 34 H 2.576611 3.654227 2.554064 3.633767 3.903007 11 12 13 14 15 11 H 0.000000 12 H 1.768791 0.000000 13 H 1.770393 1.768634 0.000000 14 C 3.261132 3.316669 4.055491 0.000000 15 H 3.117191 3.676287 4.303902 1.096701 0.000000 16 H 4.294887 4.307923 4.938489 1.096544 1.766881 17 H 3.492761 3.130558 4.307571 1.094955 1.770448 18 C 3.354499 4.054761 3.328043 3.064222 3.208025 19 C 4.699315 5.285136 4.678534 3.579184 3.777690 20 C 5.701389 6.497516 5.670726 4.863123 4.886458 21 C 5.677669 6.728895 5.634857 5.593197 5.447089 22 C 4.635769 5.827898 4.584926 5.289422 5.076858 23 C 3.332729 4.438298 3.284209 4.137401 4.020224 24 H 2.657004 3.909285 2.597074 4.354118 4.184648 25 H 5.040271 6.360398 4.982941 6.170170 5.868327 26 H 6.674731 7.785224 6.629440 6.629514 6.432081 27 H 6.711567 7.427865 6.684607 5.510109 5.573214 28 H 5.172149 5.482354 5.163849 3.351967 3.757826 29 C 6.071879 4.536198 5.823621 4.744456 5.712024 30 H 5.982465 4.484282 5.998844 4.741359 5.581885 31 H 7.054310 5.582428 6.816486 5.369606 6.363770 32 H 6.283838 4.609389 5.782836 5.461353 6.418908 33 H 5.114754 4.072620 5.161462 2.867293 3.912194 34 H 4.962626 3.476227 4.005498 4.589561 5.557835 16 17 18 19 20 16 H 0.000000 17 H 1.772287 0.000000 18 C 3.318158 4.033003 0.000000 19 C 3.382401 4.619780 1.408725 0.000000 20 C 4.623477 5.934479 2.447826 1.395134 0.000000 21 C 5.576105 6.657348 2.831189 2.417226 1.396641 22 C 5.546523 6.279126 2.446492 2.782526 2.412901 23 C 4.559444 5.052536 1.406385 2.403216 2.784419 24 H 4.996154 5.116542 2.163062 3.396686 3.871776 25 H 6.518605 7.116671 3.426229 3.869855 3.400222 26 H 6.562328 7.704054 3.918279 3.403566 2.158388 27 H 5.075774 6.568882 3.428182 2.155164 1.087334 28 H 2.863352 4.321344 2.167392 1.089093 2.141061 29 C 4.929673 4.003070 6.641455 7.130178 8.507985 30 H 5.036840 3.821372 6.987163 7.567375 8.961360 31 H 5.352187 4.662012 7.312962 7.626667 8.977230 32 H 5.750666 4.772775 7.020279 7.607124 8.965235 33 H 2.796335 2.380102 4.951810 5.235151 6.604784 34 H 4.942014 4.348832 5.142273 5.788046 7.063409 21 22 23 24 25 21 C 0.000000 22 C 1.395099 0.000000 23 C 2.418510 1.397000 0.000000 24 H 3.394804 2.143244 1.087539 0.000000 25 H 2.156050 1.087345 2.155956 2.461221 0.000000 26 H 1.087090 2.157483 3.405134 4.290969 2.486994 27 H 2.157411 3.399954 3.871738 4.959109 4.301167 28 H 3.394396 3.871406 3.398339 4.310333 4.958751 29 C 9.368002 9.022021 7.732197 7.709379 9.872424 30 H 9.772054 9.351327 8.021954 7.918501 10.166559 31 H 9.946581 9.728450 8.493092 8.569407 10.631427 32 H 9.740396 9.310105 8.007095 7.894978 10.102237 33 H 7.573680 7.397469 6.200420 6.397208 8.339645 34 H 7.720612 7.265816 6.030245 5.961710 8.029418 26 27 28 29 30 26 H 0.000000 27 H 2.487755 0.000000 28 H 4.289777 2.458754 0.000000 29 C 10.429751 9.022820 6.587261 0.000000 30 H 10.847749 9.520467 7.070790 1.098906 0.000000 31 H 10.983978 9.380199 6.956298 1.098991 1.760475 32 H 10.800021 9.530471 7.150939 1.095688 1.774384 33 H 8.615695 7.054894 4.596827 2.208549 2.580741 34 H 8.752232 7.701174 5.515137 2.707938 3.493128 31 32 33 34 31 H 0.000000 32 H 1.774331 0.000000 33 H 2.578504 3.108811 0.000000 34 H 3.463632 2.392274 3.055623 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2441893 0.3029838 0.2995268 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.9748029071 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004292 -0.002006 0.002811 Rot= 1.000000 -0.000123 -0.000302 -0.000275 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939752415 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002317359 -0.000951122 -0.002173070 2 6 -0.001418405 0.000410038 0.002293904 3 6 0.000422296 -0.001321070 -0.000456149 4 1 -0.000312123 0.000489063 0.000265130 5 6 0.000811875 0.000783207 -0.001933656 6 1 0.000070022 -0.000158429 0.000043264 7 1 -0.000004074 0.000066242 -0.000068438 8 1 -0.000077904 0.000355241 -0.000177450 9 14 -0.000763053 -0.000317822 0.000890284 10 6 0.000001578 0.000212456 0.000195795 11 1 -0.000097957 -0.000058580 0.000047981 12 1 -0.000006443 0.000003946 -0.000024584 13 1 0.000015914 -0.000008862 -0.000002064 14 6 0.000020313 -0.000093244 -0.000112916 15 1 0.000032868 -0.000053599 0.000026428 16 1 -0.000005760 0.000060396 -0.000000119 17 1 0.000010981 -0.000092981 -0.000090436 18 6 0.000007736 0.000047703 -0.000009940 19 6 -0.000004184 -0.000012790 0.000050165 20 6 0.000009186 0.000008294 -0.000005353 21 6 0.000004080 0.000007614 -0.000006958 22 6 -0.000003229 -0.000006557 -0.000004979 23 6 0.000019040 -0.000015931 0.000005409 24 1 -0.000000456 -0.000001560 0.000007553 25 1 -0.000000151 0.000000181 0.000000468 26 1 -0.000003711 0.000008769 -0.000001279 27 1 -0.000003610 0.000011933 0.000003801 28 1 0.000020245 0.000036714 0.000000484 29 6 -0.000183916 0.000094163 0.000192701 30 1 -0.000026610 -0.000062593 -0.000052279 31 1 0.000039889 0.000006536 0.000053285 32 1 0.000006487 0.000029185 -0.000011204 33 1 -0.000057366 0.000152907 0.000195147 34 1 -0.000840917 0.000370551 0.000859075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317359 RMS 0.000538378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929779 RMS 0.000314730 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00029 0.00133 0.00147 0.00210 0.00251 Eigenvalues --- 0.00314 0.01004 0.01238 0.01989 0.02030 Eigenvalues --- 0.02059 0.02141 0.02185 0.02436 0.02515 Eigenvalues --- 0.02523 0.02640 0.02737 0.02769 0.03086 Eigenvalues --- 0.03211 0.03566 0.03936 0.04023 0.04441 Eigenvalues --- 0.04837 0.05051 0.05148 0.05286 0.05406 Eigenvalues --- 0.06965 0.07098 0.08497 0.08876 0.11445 Eigenvalues --- 0.11741 0.12099 0.12209 0.12441 0.12947 Eigenvalues --- 0.13135 0.13269 0.13357 0.14036 0.14493 Eigenvalues --- 0.14719 0.14886 0.15254 0.15337 0.15905 Eigenvalues --- 0.15977 0.16086 0.16274 0.16334 0.16729 Eigenvalues --- 0.17048 0.18219 0.18721 0.19292 0.19628 Eigenvalues --- 0.19891 0.21533 0.21920 0.22328 0.24265 Eigenvalues --- 0.28157 0.31287 0.31689 0.32678 0.33453 Eigenvalues --- 0.33673 0.33773 0.33816 0.33937 0.33956 Eigenvalues --- 0.34017 0.34074 0.34177 0.34221 0.34368 Eigenvalues --- 0.34581 0.34977 0.35129 0.35145 0.35158 Eigenvalues --- 0.35358 0.35404 0.36385 0.36618 0.41556 Eigenvalues --- 0.41918 0.46455 0.47069 0.50853 0.67496 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.82424898D-04 EMin= 2.88907408D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02732903 RMS(Int)= 0.00059270 Iteration 2 RMS(Cart)= 0.00073051 RMS(Int)= 0.00005691 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00005691 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000212 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52998 -0.00019 0.00000 0.00003 0.00003 2.53001 R2 2.84058 -0.00001 0.00000 -0.00018 -0.00018 2.84039 R3 2.06097 0.00011 0.00000 0.00088 0.00088 2.06185 R4 2.86760 -0.00077 0.00000 -0.00213 -0.00213 2.86546 R5 2.06618 -0.00002 0.00000 -0.00026 -0.00026 2.06592 R6 2.08202 -0.00021 0.00000 -0.00068 -0.00068 2.08133 R7 2.92404 -0.00157 0.00000 -0.00131 -0.00131 2.92274 R8 3.63568 0.00065 0.00000 -0.00034 -0.00034 3.63534 R9 2.07444 0.00009 0.00000 -0.00009 -0.00009 2.07435 R10 2.06848 -0.00004 0.00000 0.00013 0.00013 2.06861 R11 2.07338 -0.00017 0.00000 0.00015 0.00015 2.07352 R12 3.57684 0.00013 0.00000 0.00010 0.00010 3.57695 R13 3.58217 -0.00010 0.00000 -0.00125 -0.00125 3.58092 R14 3.58656 0.00007 0.00000 -0.00025 -0.00025 3.58631 R15 2.07194 0.00003 0.00000 0.00000 0.00000 2.07195 R16 2.07149 0.00002 0.00000 0.00004 0.00004 2.07153 R17 2.07097 0.00000 0.00000 0.00006 0.00006 2.07103 R18 2.07246 -0.00002 0.00000 -0.00008 -0.00008 2.07238 R19 2.07217 0.00002 0.00000 0.00003 0.00003 2.07220 R20 2.06917 0.00004 0.00000 0.00011 0.00011 2.06927 R21 2.66210 0.00003 0.00000 0.00000 0.00000 2.66210 R22 2.65768 0.00002 0.00000 0.00006 0.00006 2.65774 R23 2.63642 0.00000 0.00000 0.00001 0.00001 2.63643 R24 2.05809 0.00001 0.00000 -0.00004 -0.00004 2.05805 R25 2.63927 -0.00002 0.00000 -0.00003 -0.00003 2.63924 R26 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05476 R27 2.63635 0.00000 0.00000 0.00003 0.00003 2.63639 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05430 R29 2.63995 0.00000 0.00000 -0.00003 -0.00003 2.63992 R30 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05478 R31 2.05515 0.00000 0.00000 0.00001 0.00001 2.05516 R32 2.07663 -0.00002 0.00000 -0.00008 -0.00008 2.07655 R33 2.07679 -0.00004 0.00000 -0.00011 -0.00011 2.07668 R34 2.07055 -0.00003 0.00000 -0.00008 -0.00008 2.07047 A1 2.17601 0.00004 0.00000 0.00146 0.00146 2.17747 A2 2.08473 -0.00009 0.00000 -0.00244 -0.00244 2.08229 A3 2.02167 0.00005 0.00000 0.00103 0.00103 2.02270 A4 2.23002 -0.00046 0.00000 -0.00530 -0.00566 2.22436 A5 2.04668 0.00021 0.00000 0.00218 0.00182 2.04850 A6 2.00641 0.00025 0.00000 0.00256 0.00219 2.00861 A7 1.89705 0.00019 0.00000 0.00122 0.00093 1.89799 A8 1.93050 -0.00015 0.00000 -0.00621 -0.00626 1.92423 A9 1.98102 -0.00041 0.00000 -0.00314 -0.00315 1.97787 A10 1.87723 -0.00052 0.00000 -0.02714 -0.02723 1.85000 A11 1.84904 0.00018 0.00000 0.02897 0.02903 1.87807 A12 1.92423 0.00070 0.00000 0.00608 0.00611 1.93034 A13 1.93534 0.00035 0.00000 0.00113 0.00113 1.93647 A14 1.94989 -0.00005 0.00000 -0.00072 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0.00001 0.00000 0.00003 0.00003 2.12140 A53 2.09013 0.00000 0.00000 -0.00002 -0.00002 2.09011 A54 2.07169 -0.00001 0.00000 -0.00002 -0.00002 2.07167 A55 1.94511 0.00013 0.00000 0.00025 0.00025 1.94535 A56 1.94582 -0.00011 0.00000 0.00017 0.00017 1.94599 A57 1.94485 0.00001 0.00000 -0.00012 -0.00012 1.94473 A58 1.85787 -0.00001 0.00000 -0.00010 -0.00010 1.85777 A59 1.88328 -0.00005 0.00000 -0.00015 -0.00015 1.88314 A60 1.88309 0.00002 0.00000 -0.00006 -0.00006 1.88303 D1 3.13395 -0.00020 0.00000 0.02916 0.02915 -3.12009 D2 -0.02132 0.00038 0.00000 -0.02372 -0.02371 -0.04503 D3 0.03670 -0.00037 0.00000 0.02752 0.02751 0.06421 D4 -3.11858 0.00021 0.00000 -0.02536 -0.02535 3.13926 D5 2.14355 -0.00008 0.00000 -0.00251 -0.00251 2.14104 D6 -2.06640 -0.00006 0.00000 -0.00235 -0.00236 -2.06876 D7 0.03870 -0.00011 0.00000 -0.00240 -0.00241 0.03629 D8 -1.04094 0.00008 0.00000 -0.00100 -0.00100 -1.04194 D9 1.03230 0.00009 0.00000 -0.00085 -0.00085 1.03145 D10 3.13740 0.00005 0.00000 -0.00090 -0.00090 3.13650 D11 -0.95994 0.00133 0.00000 0.00000 0.00000 -0.95993 D12 -3.01716 0.00193 0.00000 0.03589 0.03593 -2.98123 D13 1.09263 0.00143 0.00000 0.03509 0.03510 1.12773 D14 2.19507 0.00076 0.00000 0.05185 0.05183 2.24690 D15 0.13785 0.00136 0.00000 0.08773 0.08776 0.22561 D16 -2.03555 0.00086 0.00000 0.08693 0.08693 -1.94862 D17 0.99833 -0.00006 0.00000 -0.00412 -0.00404 0.99429 D18 3.09610 0.00005 0.00000 -0.00327 -0.00319 3.09291 D19 -1.08359 -0.00005 0.00000 -0.00470 -0.00462 -1.08821 D20 -1.07099 0.00011 0.00000 0.01421 0.01409 -1.05690 D21 1.02678 0.00022 0.00000 0.01506 0.01494 1.04172 D22 3.13028 0.00011 0.00000 0.01363 0.01351 -3.13939 D23 -3.07941 -0.00018 0.00000 -0.00827 -0.00823 -3.08764 D24 -0.98164 -0.00007 0.00000 -0.00742 -0.00738 -0.98902 D25 1.12186 -0.00018 0.00000 -0.00885 -0.00881 1.11305 D26 1.08083 -0.00004 0.00000 -0.01542 -0.01543 1.06540 D27 -1.03986 -0.00003 0.00000 -0.01152 -0.01154 -1.05140 D28 -3.10881 -0.00002 0.00000 -0.01337 -0.01338 -3.12220 D29 -3.12210 0.00007 0.00000 0.00335 0.00333 -3.11877 D30 1.04040 0.00008 0.00000 0.00724 0.00722 1.04761 D31 -1.02855 0.00009 0.00000 0.00539 0.00538 -1.02318 D32 -1.09595 -0.00008 0.00000 -0.00960 -0.00956 -1.10552 D33 3.06654 -0.00008 0.00000 -0.00571 -0.00568 3.06087 D34 0.99759 -0.00006 0.00000 -0.00756 -0.00752 0.99007 D35 -3.11409 0.00014 0.00000 0.00089 0.00089 -3.11321 D36 -1.03469 0.00014 0.00000 0.00046 0.00046 -1.03422 D37 1.05732 0.00011 0.00000 0.00097 0.00098 1.05830 D38 -0.95989 -0.00010 0.00000 -0.00823 -0.00824 -0.96813 D39 1.11951 -0.00009 0.00000 -0.00866 -0.00866 1.11085 D40 -3.07167 -0.00013 0.00000 -0.00815 -0.00815 -3.07981 D41 1.10124 -0.00002 0.00000 -0.00368 -0.00368 1.09756 D42 -3.10253 -0.00001 0.00000 -0.00411 -0.00410 -3.10664 D43 -1.01053 -0.00004 0.00000 -0.00359 -0.00359 -1.01412 D44 -3.03357 0.00005 0.00000 -0.02288 -0.02287 -3.05644 D45 -0.95492 0.00005 0.00000 -0.02200 -0.02200 -0.97691 D46 1.16367 0.00003 0.00000 -0.02437 -0.02437 1.13930 D47 1.12303 -0.00009 0.00000 -0.01862 -0.01862 1.10442 D48 -3.08150 -0.00009 0.00000 -0.01774 -0.01774 -3.09924 D49 -0.96291 -0.00011 0.00000 -0.02011 -0.02011 -0.98302 D50 -0.96440 0.00000 0.00000 -0.02081 -0.02082 -0.98522 D51 1.11425 -0.00001 0.00000 -0.01994 -0.01994 1.09431 D52 -3.05035 -0.00003 0.00000 -0.02231 -0.02231 -3.07266 D53 1.04586 -0.00019 0.00000 -0.00462 -0.00462 1.04124 D54 -2.10211 -0.00019 0.00000 -0.00398 -0.00397 -2.10608 D55 3.13410 0.00010 0.00000 -0.00221 -0.00221 3.13188 D56 -0.01387 0.00010 0.00000 -0.00157 -0.00157 -0.01544 D57 -1.07357 0.00012 0.00000 0.00087 0.00086 -1.07270 D58 2.06165 0.00012 0.00000 0.00151 0.00151 2.06316 D59 3.13543 0.00000 0.00000 0.00028 0.00028 3.13572 D60 -0.00580 0.00001 0.00000 0.00042 0.00042 -0.00539 D61 -0.00011 0.00000 0.00000 -0.00033 -0.00033 -0.00044 D62 -3.14134 0.00001 0.00000 -0.00019 -0.00019 -3.14154 D63 -3.13369 0.00000 0.00000 -0.00031 -0.00031 -3.13400 D64 0.00676 -0.00001 0.00000 -0.00055 -0.00055 0.00621 D65 0.00172 0.00000 0.00000 0.00032 0.00032 0.00204 D66 -3.14102 0.00000 0.00000 0.00008 0.00008 -3.14094 D67 -0.00122 0.00000 0.00000 0.00011 0.00011 -0.00110 D68 3.14091 0.00000 0.00000 0.00024 0.00024 3.14115 D69 3.14003 -0.00001 0.00000 -0.00002 -0.00002 3.14000 D70 -0.00103 -0.00001 0.00000 0.00010 0.00010 -0.00093 D71 0.00095 0.00000 0.00000 0.00013 0.00013 0.00107 D72 -3.14104 0.00000 0.00000 0.00008 0.00008 -3.14096 D73 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D74 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D75 0.00063 0.00000 0.00000 -0.00014 -0.00014 0.00050 D76 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14132 D77 -3.14056 0.00000 0.00000 -0.00009 -0.00009 -3.14065 D78 0.00014 0.00000 0.00000 0.00003 0.00003 0.00018 D79 -0.00201 0.00000 0.00000 -0.00009 -0.00009 -0.00210 D80 3.14072 0.00000 0.00000 0.00015 0.00015 3.14086 D81 3.14047 0.00000 0.00000 -0.00022 -0.00022 3.14025 D82 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.117826 0.001800 NO RMS Displacement 0.027270 0.001200 NO Predicted change in Energy=-1.973623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141902 0.750999 0.156019 2 6 0 0.375269 -0.138809 1.012303 3 6 0 1.511214 0.078028 1.993066 4 1 0 2.389542 0.448213 1.441185 5 6 0 1.939541 -1.268343 2.622299 6 1 0 2.228218 -1.989763 1.846953 7 1 0 2.791787 -1.145813 3.298273 8 1 0 1.121316 -1.720494 3.196800 9 14 0 1.099817 1.364785 3.362655 10 6 0 -0.381794 0.765627 4.376890 11 1 0 -0.658114 1.493722 5.148691 12 1 0 -1.252339 0.629366 3.724773 13 1 0 -0.188341 -0.191108 4.875208 14 6 0 0.706293 3.069367 2.634402 15 1 0 0.562880 3.794750 3.444282 16 1 0 1.519414 3.443316 2.000808 17 1 0 -0.208801 3.052631 2.033259 18 6 0 2.625765 1.542986 4.476817 19 6 0 3.856424 1.966541 3.937760 20 6 0 4.992358 2.112909 4.734408 21 6 0 4.925113 1.838262 6.102109 22 6 0 3.718683 1.417122 6.662034 23 6 0 2.586841 1.271550 5.856241 24 1 0 1.657903 0.941304 6.315338 25 1 0 3.657964 1.201010 7.725951 26 1 0 5.807907 1.951689 6.726261 27 1 0 5.928916 2.441229 4.290164 28 1 0 3.934661 2.188434 2.874407 29 6 0 -1.290063 0.477463 -0.774640 30 1 0 -2.117251 1.181960 -0.610500 31 1 0 -0.991181 0.588257 -1.826328 32 1 0 -1.680628 -0.537427 -0.640872 33 1 0 0.306913 1.742620 0.080367 34 1 0 -0.100452 -1.121755 1.064029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338823 0.000000 3 C 2.561332 1.516339 0.000000 4 H 2.855090 2.141454 1.101394 0.000000 5 C 3.806926 2.512943 1.546646 2.131688 0.000000 6 H 3.998562 2.748834 2.193445 2.476772 1.097699 7 H 4.698744 3.475525 2.200278 2.480221 1.094659 8 H 4.117080 2.798275 2.199017 3.064942 1.097262 9 Si 3.493009 2.882693 1.923738 2.489084 2.861228 10 C 4.227708 3.565333 3.120720 4.049620 3.550243 11 H 5.073942 4.565385 4.082664 4.911913 4.556256 12 H 3.739502 3.255257 3.307569 4.302428 3.873609 13 H 4.812533 3.904155 3.356735 4.341282 3.280841 14 C 3.498091 3.610148 3.163434 3.335796 4.509631 15 H 4.535836 4.628455 4.101145 4.306785 5.310909 16 H 3.662210 3.888165 3.365307 3.168744 4.771005 17 H 2.970861 3.401291 3.436326 3.726249 4.861395 18 C 5.191967 4.460495 3.091496 3.235644 3.437108 19 C 5.636108 5.010911 3.584456 3.269549 3.983635 20 C 7.012636 6.343643 4.875866 4.515660 5.021311 21 C 7.887507 7.107461 5.624710 5.485031 5.538385 22 C 7.594476 6.746762 5.335294 5.473816 5.166868 23 C 6.341099 5.508529 4.183968 4.495501 4.162743 24 H 6.419714 5.561832 4.410080 4.953363 4.312818 25 H 8.482062 7.592383 6.223793 6.455532 5.924352 26 H 8.944829 8.156779 6.661480 6.471298 6.494256 27 H 7.536767 6.945787 5.511576 4.961448 5.697175 28 H 5.106292 4.642495 3.332217 2.733110 3.999171 29 C 1.503071 2.519184 3.958143 4.295373 5.001738 30 H 2.162241 3.254317 4.600324 5.005894 5.736945 31 H 2.162743 3.233209 4.594571 4.703779 5.641487 32 H 2.159341 2.668070 4.183810 4.676828 4.928300 33 H 1.091086 2.100702 2.807066 2.804399 4.265300 34 H 2.081684 1.093238 2.213607 2.967678 2.571238 6 7 8 9 10 6 H 0.000000 7 H 1.770930 0.000000 8 H 1.766302 1.769471 0.000000 9 Si 3.850147 3.028203 3.089808 0.000000 10 C 4.561241 3.858580 3.135722 1.892838 0.000000 11 H 5.600629 4.721547 4.160220 2.509357 1.096426 12 H 4.743450 4.437130 3.381543 2.490906 1.096208 13 H 4.271446 3.504191 2.621312 2.523484 1.095941 14 C 5.341453 4.749500 4.840589 1.894944 3.086651 15 H 6.227792 5.422039 5.548965 2.489918 3.307227 16 H 5.481279 4.935834 5.315431 2.520115 4.053440 17 H 5.603527 5.313260 5.089771 2.515671 3.279165 18 C 4.422052 2.940437 3.814723 1.897796 3.108004 19 C 4.761814 3.350991 4.650168 2.879538 4.426909 20 C 5.727983 4.186199 5.660758 4.194433 5.551982 21 C 6.327193 4.617064 5.964430 4.728813 5.682446 22 C 6.083861 4.329279 5.347784 4.212731 4.739224 23 C 5.180653 3.525457 4.262946 2.904807 3.355179 24 H 5.374280 3.839848 4.135018 3.034655 2.819363 25 H 6.840163 5.085487 5.956759 5.060562 5.265493 26 H 7.221971 5.517481 6.921427 5.815876 6.725971 27 H 6.268822 4.867473 6.452007 5.033806 6.529948 28 H 4.628708 3.550075 4.826859 2.992177 4.786817 29 C 5.033712 5.990422 5.139855 4.859638 5.238918 30 H 5.914558 6.692959 5.779974 5.115556 5.297094 31 H 5.523016 6.601469 5.918175 5.648080 6.235601 32 H 4.855679 5.990784 4.896760 5.232352 5.344423 33 H 4.554439 4.987240 4.729542 3.397774 4.459702 34 H 2.605592 3.654788 2.529806 3.592661 3.823142 11 12 13 14 15 11 H 0.000000 12 H 1.768547 0.000000 13 H 1.770348 1.768833 0.000000 14 C 3.265871 3.313421 4.056141 0.000000 15 H 3.112968 3.659693 4.301040 1.096656 0.000000 16 H 4.295546 4.309639 4.938385 1.096560 1.766941 17 H 3.512548 3.134072 4.312649 1.095012 1.771218 18 C 3.352269 4.054623 3.329413 3.067361 3.223672 19 C 4.697974 5.285155 4.679143 3.583056 3.799119 20 C 5.699373 6.497423 5.671681 4.867770 4.910529 21 C 5.674516 6.728601 5.636580 5.598129 5.470006 22 C 4.631677 5.827446 4.587373 5.293980 5.095698 23 C 3.328621 4.437889 3.286856 4.141117 4.034911 24 H 2.651446 3.908688 2.600951 4.357006 4.193351 25 H 5.035522 6.359818 4.985859 6.174706 5.885553 26 H 6.671423 7.784892 6.631211 6.634680 6.455895 27 H 6.709978 7.427849 6.685230 5.514698 5.598382 28 H 5.171902 5.482589 5.163775 3.354996 3.778083 29 C 6.043012 4.502135 5.794961 4.724931 5.677771 30 H 5.949333 4.455112 5.974865 4.697244 5.518245 31 H 7.041426 5.557393 6.794303 5.379166 6.362077 32 H 6.220140 4.539129 5.724858 5.425290 6.363141 33 H 5.165378 4.117317 5.193754 2.905658 3.948756 34 H 4.882230 3.387157 3.924146 4.547792 5.502511 16 17 18 19 20 16 H 0.000000 17 H 1.772122 0.000000 18 C 3.311478 4.035439 0.000000 19 C 3.375539 4.618741 1.408723 0.000000 20 C 4.615614 5.935599 2.447841 1.395141 0.000000 21 C 5.567374 6.662380 2.831212 2.417221 1.396624 22 C 5.537985 6.286937 2.446525 2.782535 2.412904 23 C 4.551959 5.059946 1.406415 2.403211 2.784405 24 H 4.989430 5.126255 2.163086 3.396687 3.871768 25 H 6.509885 7.126508 3.426260 3.869860 3.400220 26 H 6.553323 7.709547 3.918299 3.403564 2.158377 27 H 5.068436 6.568029 3.428190 2.155166 1.087331 28 H 2.858552 4.315396 2.167378 1.089072 2.141035 29 C 4.938882 3.960419 6.636780 7.135152 8.514289 30 H 5.015774 3.759130 6.964721 7.548976 8.943224 31 H 5.394573 4.645608 7.329628 7.656608 9.009471 32 H 5.750222 4.712300 7.004561 7.608723 8.969206 33 H 2.837360 2.407463 4.974504 5.246775 6.614424 34 H 4.933700 4.286800 5.116662 5.783837 7.061972 21 22 23 24 25 21 C 0.000000 22 C 1.395116 0.000000 23 C 2.418498 1.396983 0.000000 24 H 3.394799 2.143225 1.087546 0.000000 25 H 2.156066 1.087342 2.155945 2.461203 0.000000 26 H 1.087087 2.157485 3.405113 4.290952 2.486997 27 H 2.157391 3.399955 3.871720 4.959098 4.301163 28 H 3.394359 3.871394 3.398328 4.310333 4.958735 29 C 9.368557 9.015244 7.722017 7.692428 9.862381 30 H 9.751141 9.327550 7.997202 7.891574 10.141494 31 H 9.971216 9.742799 8.502411 8.569073 10.641243 32 H 9.733832 9.290062 7.980987 7.856290 10.076034 33 H 7.589353 7.420543 6.227414 6.429785 8.365276 34 H 7.707156 7.236667 5.992891 5.909677 7.993882 26 27 28 29 30 26 H 0.000000 27 H 2.487743 0.000000 28 H 4.289742 2.458725 0.000000 29 C 10.431589 9.034505 6.598538 0.000000 30 H 10.827220 9.504897 7.055722 1.098862 0.000000 31 H 11.010601 9.419805 6.994383 1.098932 1.760328 32 H 10.795763 9.544247 7.163726 1.095644 1.774219 33 H 8.629748 7.058141 4.600647 2.209524 2.582288 34 H 8.741604 7.710777 5.524215 2.711711 3.489789 31 32 33 34 31 H 0.000000 32 H 1.774206 0.000000 33 H 2.579358 3.109521 0.000000 34 H 3.474435 2.396890 3.055844 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2476777 0.3029503 0.2992945 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.9774705631 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.008745 0.002439 -0.003850 Rot= 1.000000 -0.000475 0.000372 -0.000613 Ang= -0.10 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939945951 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002528293 -0.001119707 -0.002731669 2 6 -0.004025154 0.002639518 0.004290916 3 6 0.002801126 -0.005137808 -0.002147590 4 1 -0.001233246 0.003710021 0.000528540 5 6 -0.000022771 -0.000053499 -0.000001009 6 1 0.000001249 0.000015367 -0.000017285 7 1 0.000005050 0.000009969 -0.000001240 8 1 0.000025905 -0.000010543 -0.000012335 9 14 0.000027941 0.000005721 0.000023570 10 6 -0.000009064 -0.000006405 0.000006960 11 1 -0.000005256 -0.000015812 -0.000000874 12 1 -0.000004436 -0.000004603 0.000011547 13 1 0.000000292 -0.000005936 -0.000010365 14 6 -0.000010340 0.000030761 0.000018985 15 1 -0.000017312 0.000007102 0.000003238 16 1 0.000001673 -0.000002582 0.000011311 17 1 -0.000001812 -0.000003842 -0.000000732 18 6 0.000017662 -0.000017233 0.000011543 19 6 0.000006927 0.000014896 0.000012063 20 6 -0.000014507 0.000014020 -0.000013662 21 6 -0.000013397 -0.000008483 0.000016020 22 6 0.000008581 0.000006652 -0.000008884 23 6 -0.000020193 0.000000538 -0.000005152 24 1 0.000009578 -0.000006692 0.000001831 25 1 -0.000000072 -0.000003900 -0.000000735 26 1 -0.000001856 0.000006993 0.000000096 27 1 -0.000004117 0.000007732 -0.000000106 28 1 -0.000004806 0.000010855 -0.000009685 29 6 0.000013065 0.000019425 -0.000000494 30 1 -0.000000860 -0.000003981 0.000004988 31 1 0.000003940 -0.000004465 -0.000000395 32 1 -0.000006724 -0.000009996 -0.000005279 33 1 -0.000027234 -0.000041880 0.000015783 34 1 -0.000028126 -0.000042205 0.000010098 ------------------------------------------------------------------- Cartesian Forces: Max 0.005137808 RMS 0.001043785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003039813 RMS 0.000366138 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-04 DEPred=-1.97D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.0902D+00 5.2910D-01 Trust test= 9.81D-01 RLast= 1.76D-01 DXMaxT set to 6.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00133 0.00147 0.00209 0.00251 Eigenvalues --- 0.00314 0.01031 0.01239 0.01987 0.02029 Eigenvalues --- 0.02059 0.02141 0.02185 0.02436 0.02517 Eigenvalues --- 0.02524 0.02640 0.02737 0.02772 0.03086 Eigenvalues --- 0.03206 0.03563 0.03936 0.04011 0.04443 Eigenvalues --- 0.04828 0.05051 0.05148 0.05290 0.05404 Eigenvalues --- 0.06964 0.07096 0.08494 0.08874 0.11443 Eigenvalues --- 0.11746 0.12096 0.12211 0.12441 0.12954 Eigenvalues --- 0.13145 0.13268 0.13362 0.14030 0.14489 Eigenvalues --- 0.14708 0.14885 0.15258 0.15334 0.15901 Eigenvalues --- 0.15978 0.16085 0.16280 0.16338 0.16728 Eigenvalues --- 0.17046 0.18217 0.18719 0.19291 0.19621 Eigenvalues --- 0.19892 0.21529 0.21922 0.22328 0.24316 Eigenvalues --- 0.28148 0.31279 0.31685 0.32664 0.33450 Eigenvalues --- 0.33673 0.33773 0.33816 0.33936 0.33956 Eigenvalues --- 0.34017 0.34073 0.34177 0.34220 0.34368 Eigenvalues --- 0.34582 0.34978 0.35129 0.35145 0.35158 Eigenvalues --- 0.35358 0.35408 0.36394 0.36622 0.41557 Eigenvalues --- 0.41919 0.46455 0.47069 0.50853 0.67495 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13436478D-06 EMin= 2.88930423D-04 Quartic linear search produced a step of 0.00927. Iteration 1 RMS(Cart)= 0.01016775 RMS(Int)= 0.00003259 Iteration 2 RMS(Cart)= 0.00005416 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53001 0.00000 0.00000 0.00002 0.00002 2.53003 R2 2.84039 -0.00001 0.00000 -0.00004 -0.00004 2.84036 R3 2.06185 -0.00005 0.00001 -0.00009 -0.00008 2.06178 R4 2.86546 -0.00007 -0.00002 -0.00023 -0.00025 2.86522 R5 2.06592 0.00005 0.00000 0.00017 0.00017 2.06609 R6 2.08133 0.00000 -0.00001 0.00000 0.00000 2.08133 R7 2.92274 0.00003 -0.00001 0.00020 0.00019 2.92293 R8 3.63534 0.00006 0.00000 0.00028 0.00028 3.63561 R9 2.07435 0.00000 0.00000 -0.00002 -0.00003 2.07433 R10 2.06861 0.00000 0.00000 -0.00001 -0.00001 2.06860 R11 2.07352 -0.00001 0.00000 0.00000 0.00000 2.07353 R12 3.57695 0.00002 0.00000 0.00007 0.00007 3.57702 R13 3.58092 0.00003 -0.00001 0.00004 0.00003 3.58095 R14 3.58631 0.00000 0.00000 -0.00006 -0.00007 3.58625 R15 2.07195 0.00000 0.00000 -0.00002 -0.00002 2.07193 R16 2.07153 0.00000 0.00000 -0.00002 -0.00002 2.07152 R17 2.07103 -0.00001 0.00000 0.00002 0.00002 2.07105 R18 2.07238 0.00001 0.00000 0.00002 0.00002 2.07239 R19 2.07220 0.00000 0.00000 0.00001 0.00001 2.07221 R20 2.06927 0.00000 0.00000 0.00001 0.00001 2.06928 R21 2.66210 0.00000 0.00000 0.00002 0.00002 2.66212 R22 2.65774 -0.00001 0.00000 -0.00003 -0.00003 2.65771 R23 2.63643 -0.00002 0.00000 -0.00004 -0.00004 2.63640 R24 2.05805 0.00001 0.00000 0.00001 0.00001 2.05806 R25 2.63924 0.00001 0.00000 0.00001 0.00001 2.63925 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63639 -0.00001 0.00000 -0.00002 -0.00002 2.63637 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63992 0.00000 0.00000 -0.00001 -0.00001 2.63991 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05516 -0.00001 0.00000 -0.00001 -0.00001 2.05516 R32 2.07655 0.00000 0.00000 -0.00001 -0.00001 2.07654 R33 2.07668 0.00000 0.00000 0.00002 0.00001 2.07670 R34 2.07047 0.00001 0.00000 0.00004 0.00004 2.07050 A1 2.17747 0.00002 0.00001 0.00013 0.00015 2.17761 A2 2.08229 -0.00002 -0.00002 -0.00008 -0.00010 2.08219 A3 2.02270 -0.00001 0.00001 -0.00005 -0.00004 2.02266 A4 2.22436 0.00009 -0.00005 0.00030 0.00025 2.22461 A5 2.04850 0.00004 0.00002 -0.00017 -0.00015 2.04834 A6 2.00861 -0.00006 0.00002 -0.00014 -0.00012 2.00849 A7 1.89799 -0.00001 0.00001 -0.00034 -0.00033 1.89765 A8 1.92423 0.00029 -0.00006 -0.00045 -0.00050 1.92373 A9 1.97787 -0.00026 -0.00003 0.00065 0.00062 1.97850 A10 1.85000 0.00108 -0.00025 0.00024 -0.00001 1.84999 A11 1.87807 -0.00103 0.00027 -0.00034 -0.00007 1.87800 A12 1.93034 -0.00002 0.00006 0.00019 0.00025 1.93059 A13 1.93647 -0.00003 0.00001 -0.00030 -0.00029 1.93617 A14 1.94916 -0.00001 -0.00001 0.00006 0.00005 1.94921 A15 1.94466 0.00003 0.00000 0.00013 0.00013 1.94478 A16 1.88073 0.00002 0.00000 0.00012 0.00013 1.88086 A17 1.87037 0.00000 0.00000 -0.00003 -0.00003 1.87033 A18 1.87902 -0.00001 0.00000 0.00003 0.00003 1.87905 A19 1.91468 -0.00001 0.00000 0.00003 0.00003 1.91471 A20 1.95249 0.00002 -0.00007 0.00002 -0.00005 1.95244 A21 1.88475 -0.00001 0.00003 -0.00004 -0.00001 1.88474 A22 1.90510 -0.00001 0.00001 0.00008 0.00008 1.90519 A23 1.92253 0.00001 0.00000 0.00024 0.00024 1.92277 A24 1.88403 -0.00001 0.00003 -0.00033 -0.00030 1.88373 A25 1.94362 0.00001 0.00000 -0.00004 -0.00004 1.94358 A26 1.92006 0.00001 0.00000 0.00005 0.00005 1.92010 A27 1.96254 0.00000 0.00000 0.00017 0.00017 1.96271 A28 1.87670 -0.00001 0.00000 0.00009 0.00009 1.87679 A29 1.87982 0.00000 0.00000 -0.00003 -0.00003 1.87979 A30 1.87775 -0.00001 0.00000 -0.00024 -0.00024 1.87751 A31 1.91595 0.00002 0.00002 0.00027 0.00028 1.91624 A32 1.95501 -0.00002 -0.00001 -0.00010 -0.00010 1.95490 A33 1.95065 0.00000 -0.00002 0.00006 0.00005 1.95069 A34 1.87351 0.00000 0.00000 0.00004 0.00004 1.87355 A35 1.88204 -0.00001 0.00001 -0.00009 -0.00008 1.88196 A36 1.88356 0.00001 0.00000 -0.00019 -0.00019 1.88337 A37 2.10135 -0.00001 0.00000 -0.00028 -0.00028 2.10107 A38 2.13582 0.00000 0.00000 0.00024 0.00024 2.13606 A39 2.04600 0.00001 0.00000 0.00005 0.00005 2.04605 A40 2.12273 0.00000 0.00000 -0.00004 -0.00004 2.12268 A41 2.09167 0.00000 0.00000 0.00004 0.00004 2.09171 A42 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A43 2.09365 0.00000 0.00000 0.00001 0.00001 2.09366 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09550 0.00000 0.00000 -0.00001 -0.00001 2.09549 A46 2.08752 0.00000 0.00000 0.00002 0.00002 2.08754 A47 2.09745 0.00000 0.00000 -0.00002 -0.00002 2.09743 A48 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A49 2.09507 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A52 2.12140 -0.00001 0.00000 -0.00003 -0.00003 2.12138 A53 2.09011 0.00001 0.00000 -0.00002 -0.00002 2.09009 A54 2.07167 0.00000 0.00000 0.00005 0.00005 2.07172 A55 1.94535 0.00000 0.00000 -0.00002 -0.00002 1.94534 A56 1.94599 0.00000 0.00000 -0.00001 -0.00001 1.94598 A57 1.94473 0.00001 0.00000 0.00006 0.00005 1.94478 A58 1.85777 0.00001 0.00000 0.00006 0.00006 1.85782 A59 1.88314 0.00000 0.00000 -0.00002 -0.00002 1.88312 A60 1.88303 0.00000 0.00000 -0.00007 -0.00007 1.88296 D1 -3.12009 -0.00078 0.00027 -0.00013 0.00014 -3.11995 D2 -0.04503 0.00078 -0.00022 -0.00013 -0.00035 -0.04538 D3 0.06421 -0.00078 0.00025 -0.00013 0.00013 0.06433 D4 3.13926 0.00077 -0.00023 -0.00013 -0.00036 3.13890 D5 2.14104 0.00000 -0.00002 0.00094 0.00092 2.14196 D6 -2.06876 0.00000 -0.00002 0.00099 0.00097 -2.06779 D7 0.03629 0.00000 -0.00002 0.00094 0.00091 0.03720 D8 -1.04194 0.00000 -0.00001 0.00093 0.00092 -1.04102 D9 1.03145 0.00000 -0.00001 0.00098 0.00098 1.03242 D10 3.13650 0.00000 -0.00001 0.00093 0.00092 3.13742 D11 -0.95993 0.00304 0.00000 0.00000 0.00000 -0.95993 D12 -2.98123 0.00158 0.00033 0.00015 0.00048 -2.98074 D13 1.12773 0.00158 0.00033 -0.00024 0.00008 1.12781 D14 2.24690 0.00151 0.00048 0.00000 0.00048 2.24738 D15 0.22561 0.00005 0.00081 0.00015 0.00096 0.22657 D16 -1.94862 0.00005 0.00081 -0.00024 0.00056 -1.94806 D17 0.99429 0.00030 -0.00004 0.00004 0.00001 0.99430 D18 3.09291 0.00029 -0.00003 0.00003 0.00000 3.09291 D19 -1.08821 0.00030 -0.00004 0.00020 0.00016 -1.08805 D20 -1.05690 -0.00045 0.00013 0.00054 0.00066 -1.05623 D21 1.04172 -0.00046 0.00014 0.00052 0.00066 1.04238 D22 -3.13939 -0.00045 0.00013 0.00069 0.00082 -3.13858 D23 -3.08764 0.00016 -0.00008 0.00070 0.00062 -3.08702 D24 -0.98902 0.00016 -0.00007 0.00069 0.00062 -0.98840 D25 1.11305 0.00017 -0.00008 0.00086 0.00078 1.11382 D26 1.06540 0.00034 -0.00014 -0.00307 -0.00321 1.06219 D27 -1.05140 0.00034 -0.00011 -0.00320 -0.00331 -1.05471 D28 -3.12220 0.00035 -0.00012 -0.00278 -0.00290 -3.12510 D29 -3.11877 -0.00053 0.00003 -0.00332 -0.00329 -3.12205 D30 1.04761 -0.00053 0.00007 -0.00345 -0.00338 1.04423 D31 -1.02318 -0.00053 0.00005 -0.00303 -0.00298 -1.02616 D32 -1.10552 0.00016 -0.00009 -0.00312 -0.00320 -1.10872 D33 3.06087 0.00016 -0.00005 -0.00325 -0.00330 3.05757 D34 0.99007 0.00017 -0.00007 -0.00283 -0.00290 0.98718 D35 -3.11321 -0.00001 0.00001 -0.00429 -0.00428 -3.11749 D36 -1.03422 -0.00001 0.00000 -0.00417 -0.00416 -1.03839 D37 1.05830 -0.00001 0.00001 -0.00433 -0.00432 1.05397 D38 -0.96813 0.00001 -0.00008 -0.00419 -0.00427 -0.97240 D39 1.11085 0.00001 -0.00008 -0.00407 -0.00415 1.10670 D40 -3.07981 0.00001 -0.00008 -0.00424 -0.00431 -3.08413 D41 1.09756 0.00000 -0.00003 -0.00440 -0.00443 1.09313 D42 -3.10664 0.00000 -0.00004 -0.00428 -0.00432 -3.11096 D43 -1.01412 0.00000 -0.00003 -0.00445 -0.00448 -1.01860 D44 -3.05644 0.00000 -0.00021 -0.00419 -0.00440 -3.06084 D45 -0.97691 0.00000 -0.00020 -0.00402 -0.00423 -0.98114 D46 1.13930 0.00000 -0.00023 -0.00429 -0.00452 1.13479 D47 1.10442 0.00000 -0.00017 -0.00429 -0.00447 1.09995 D48 -3.09924 0.00000 -0.00016 -0.00413 -0.00429 -3.10353 D49 -0.98302 -0.00001 -0.00019 -0.00440 -0.00458 -0.98761 D50 -0.98522 -0.00001 -0.00019 -0.00444 -0.00463 -0.98985 D51 1.09431 -0.00001 -0.00018 -0.00427 -0.00446 1.08985 D52 -3.07266 -0.00001 -0.00021 -0.00454 -0.00475 -3.07741 D53 1.04124 0.00001 -0.00004 0.01448 0.01444 1.05568 D54 -2.10608 0.00001 -0.00004 0.01547 0.01543 -2.09065 D55 3.13188 0.00001 -0.00002 0.01463 0.01461 -3.13669 D56 -0.01544 0.00000 -0.00001 0.01562 0.01561 0.00017 D57 -1.07270 0.00000 0.00001 0.01467 0.01468 -1.05803 D58 2.06316 -0.00001 0.00001 0.01566 0.01567 2.07883 D59 3.13572 0.00000 0.00000 0.00113 0.00114 3.13685 D60 -0.00539 0.00000 0.00000 0.00134 0.00135 -0.00404 D61 -0.00044 0.00000 0.00000 0.00019 0.00019 -0.00025 D62 -3.14154 0.00000 0.00000 0.00040 0.00040 -3.14114 D63 -3.13400 0.00000 0.00000 -0.00114 -0.00115 -3.13514 D64 0.00621 0.00000 -0.00001 -0.00115 -0.00116 0.00505 D65 0.00204 0.00000 0.00000 -0.00018 -0.00018 0.00186 D66 -3.14094 0.00000 0.00000 -0.00019 -0.00019 -3.14113 D67 -0.00110 0.00000 0.00000 -0.00008 -0.00008 -0.00119 D68 3.14115 0.00000 0.00000 -0.00002 -0.00001 3.14113 D69 3.14000 0.00000 0.00000 -0.00029 -0.00029 3.13972 D70 -0.00093 0.00000 0.00000 -0.00022 -0.00022 -0.00115 D71 0.00107 0.00000 0.00000 -0.00004 -0.00004 0.00103 D72 -3.14096 0.00000 0.00000 0.00007 0.00007 -3.14089 D73 -3.14118 0.00000 0.00000 -0.00011 -0.00011 -3.14129 D74 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D75 0.00050 0.00000 0.00000 0.00005 0.00005 0.00055 D76 3.14132 0.00000 0.00000 0.00014 0.00014 3.14146 D77 -3.14065 0.00000 0.00000 -0.00006 -0.00006 -3.14072 D78 0.00018 0.00000 0.00000 0.00002 0.00002 0.00020 D79 -0.00210 0.00000 0.00000 0.00006 0.00006 -0.00204 D80 3.14086 0.00000 0.00000 0.00007 0.00007 3.14094 D81 3.14025 0.00000 0.00000 -0.00002 -0.00002 3.14023 D82 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.053334 0.001800 NO RMS Displacement 0.010167 0.001200 NO Predicted change in Energy=-6.017107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143719 0.746530 0.156077 2 6 0 0.373968 -0.141010 1.014416 3 6 0 1.510311 0.078081 1.994013 4 1 0 2.388228 0.446782 1.440493 5 6 0 1.938721 -1.267343 2.625461 6 1 0 2.226833 -1.989957 1.851036 7 1 0 2.791308 -1.143828 3.300819 8 1 0 1.120720 -1.718513 3.201053 9 14 0 1.100733 1.368091 3.361290 10 6 0 -0.383747 0.774513 4.374686 11 1 0 -0.656244 1.502588 5.147850 12 1 0 -1.255056 0.643704 3.722489 13 1 0 -0.195213 -0.184125 4.871254 14 6 0 0.712891 3.072664 2.629937 15 1 0 0.565976 3.798931 3.438407 16 1 0 1.529721 3.445167 2.000260 17 1 0 -0.198994 3.056578 2.023908 18 6 0 2.625990 1.544201 4.476670 19 6 0 3.853732 1.980536 3.941137 20 6 0 4.989578 2.124497 4.738313 21 6 0 4.925163 1.834569 6.103001 22 6 0 3.721626 1.400707 6.659400 23 6 0 2.589834 1.257644 5.853095 24 1 0 1.663137 0.917369 6.309374 25 1 0 3.663102 1.172787 7.720975 26 1 0 5.807907 1.946143 6.727560 27 1 0 5.923866 2.462898 4.296863 28 1 0 3.929660 2.214718 2.880250 29 6 0 -1.292460 0.470757 -0.773175 30 1 0 -2.119063 1.176381 -0.610982 31 1 0 -0.993927 0.577836 -1.825354 32 1 0 -1.683732 -0.543418 -0.635948 33 1 0 0.305140 1.737863 0.077570 34 1 0 -0.102116 -1.123713 1.069211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338832 0.000000 3 C 2.561376 1.516208 0.000000 4 H 2.854878 2.141094 1.101393 0.000000 5 C 3.806586 2.512478 1.546747 2.131767 0.000000 6 H 3.997595 2.748026 2.193314 2.476346 1.097686 7 H 4.698642 3.475171 2.200399 2.480591 1.094655 8 H 4.116688 2.797774 2.199198 3.065070 1.097263 9 Si 3.494051 2.883296 1.923884 2.489161 2.861675 10 C 4.225525 3.564230 3.120909 4.049784 3.552861 11 H 5.074653 4.565964 4.082875 4.912030 4.557281 12 H 3.736969 3.256249 3.309806 4.303465 3.880178 13 H 4.806418 3.898849 3.355007 4.340776 3.281862 14 C 3.502094 3.612821 3.163512 3.334185 4.509805 15 H 4.538118 4.629874 4.101557 4.306875 5.311539 16 H 3.672064 3.894652 3.367148 3.168704 4.771363 17 H 2.971224 3.401754 3.434249 3.720904 4.860862 18 C 5.193755 4.460801 3.091575 3.237164 3.435708 19 C 5.641725 5.017510 3.591970 3.279226 3.993368 20 C 7.017579 6.348526 4.881014 4.522982 5.027569 21 C 7.889442 7.107038 5.624077 5.486435 5.534797 22 C 7.593554 6.741629 5.329643 5.470368 5.154601 23 C 6.339524 5.502646 4.177230 4.491013 4.149352 24 H 6.415370 5.551460 4.398875 4.945019 4.291868 25 H 8.479461 7.584352 6.215383 6.449562 5.906944 26 H 8.946804 8.156219 6.660740 6.472663 6.490324 27 H 7.543714 6.953860 5.519959 4.972355 5.708736 28 H 5.115576 4.655506 3.347221 2.752183 4.019142 29 C 1.503052 2.519270 3.958162 4.295156 5.001225 30 H 2.162206 3.254634 4.600502 5.005651 5.736895 31 H 2.162725 3.232982 4.594402 4.703393 5.640467 32 H 2.159377 2.668289 4.183882 4.676854 4.927781 33 H 1.091045 2.100614 2.807146 2.804230 4.265161 34 H 2.081670 1.093327 2.213478 2.967510 2.570517 6 7 8 9 10 6 H 0.000000 7 H 1.770999 0.000000 8 H 1.766272 1.769486 0.000000 9 Si 3.850384 3.028439 3.090825 0.000000 10 C 4.563577 3.861890 3.139429 1.892878 0.000000 11 H 5.601695 4.722357 4.162104 2.509353 1.096417 12 H 4.749954 4.443663 3.390616 2.490973 1.096199 13 H 4.271891 3.508076 2.622135 2.523656 1.095952 14 C 5.341239 4.748548 4.842300 1.894958 3.086789 15 H 6.228115 5.422352 5.550339 2.490159 3.305405 16 H 5.481679 4.933754 5.317215 2.520055 4.053597 17 H 5.601967 5.311856 5.092034 2.515724 3.281480 18 C 4.420809 2.938615 3.812917 1.897761 3.108269 19 C 4.772854 3.361607 4.658331 2.879291 4.427040 20 C 5.735665 4.192938 5.665682 4.194217 5.552233 21 C 6.323542 4.612636 5.959822 4.728725 5.682896 22 C 6.070533 4.315115 5.334268 4.212799 4.739844 23 C 5.166735 3.510238 4.248427 2.904946 3.355785 24 H 5.352296 3.817421 4.111417 3.034904 2.820134 25 H 6.820703 5.066015 5.937425 5.060704 5.266237 26 H 7.217856 5.512744 6.916334 5.815789 6.726463 27 H 6.283155 4.879908 6.461827 5.033539 6.530137 28 H 4.651687 3.571072 4.843900 2.991823 4.786754 29 C 5.032596 5.990115 5.139147 4.860698 5.236268 30 H 5.913886 6.693079 5.779984 5.116912 5.294309 31 H 5.521114 6.600741 5.916901 5.649193 6.233098 32 H 4.854903 5.990377 4.895751 5.233071 5.341663 33 H 4.553540 4.987435 4.729466 3.398900 4.457333 34 H 2.604925 3.654091 2.528609 3.592988 3.822139 11 12 13 14 15 11 H 0.000000 12 H 1.768590 0.000000 13 H 1.770327 1.768680 0.000000 14 C 3.267960 3.311546 4.056455 0.000000 15 H 3.112750 3.654083 4.300837 1.096664 0.000000 16 H 4.296438 4.309206 4.938599 1.096568 1.766980 17 H 3.518945 3.134072 4.313878 1.095018 1.771179 18 C 3.350414 4.054899 3.331965 3.067013 3.225749 19 C 4.693025 5.285324 4.684531 3.574475 3.790598 20 C 5.694717 6.497700 5.677100 4.861514 4.905276 21 C 5.672269 6.729049 5.640087 5.598061 5.473690 22 C 4.632593 5.828025 4.588114 5.299482 5.107290 23 C 3.330825 4.438422 3.286213 4.148007 4.047821 24 H 2.659163 3.909311 2.595177 4.368812 4.213029 25 H 5.038501 6.360511 4.984849 6.183198 5.901628 26 H 6.669143 7.785387 6.634859 6.634663 6.459813 27 H 6.704046 7.428076 6.691770 5.504972 5.588284 28 H 5.165236 5.482585 5.170408 3.338612 3.759739 29 C 6.043838 4.499145 5.787261 4.729960 5.680488 30 H 5.950663 4.450756 5.967167 4.703127 5.521300 31 H 7.042356 5.554376 6.786979 5.383959 6.365213 32 H 6.220466 4.537511 5.716122 5.430088 6.365340 33 H 5.165981 4.113008 5.188814 2.909043 3.951109 34 H 4.882603 3.390121 3.917527 4.550789 5.503804 16 17 18 19 20 16 H 0.000000 17 H 1.772009 0.000000 18 C 3.308789 4.035326 0.000000 19 C 3.363506 4.610663 1.408735 0.000000 20 C 4.605618 5.929422 2.447805 1.395120 0.000000 21 C 5.563770 6.662528 2.831159 2.417215 1.396631 22 C 5.540023 6.292929 2.446492 2.782555 2.412913 23 C 4.555593 5.067188 1.406402 2.403247 2.784410 24 H 4.997602 5.138965 2.163055 3.396701 3.871769 25 H 6.514722 7.135896 3.426232 3.869880 3.400229 26 H 6.549604 7.709751 3.918247 3.403548 2.158373 27 H 5.054478 6.558063 3.428166 2.155150 1.087331 28 H 2.836917 4.299748 2.167419 1.089076 2.141019 29 C 4.950127 3.963056 6.638328 7.140550 8.519117 30 H 5.027882 3.763569 6.966708 7.552664 8.946880 31 H 5.406081 4.646817 7.331655 7.662884 9.015332 32 H 5.760615 4.715852 7.005050 7.614694 8.974047 33 H 2.848021 2.404453 4.977543 5.251528 6.619364 34 H 4.940081 4.289017 5.115770 5.790773 7.066719 21 22 23 24 25 21 C 0.000000 22 C 1.395105 0.000000 23 C 2.418482 1.396979 0.000000 24 H 3.394799 2.143248 1.087541 0.000000 25 H 2.156060 1.087342 2.155941 2.461243 0.000000 26 H 1.087088 2.157478 3.405101 4.290964 2.486994 27 H 2.157392 3.399955 3.871726 4.959100 4.301161 28 H 3.394357 3.871417 3.398372 4.310352 4.958759 29 C 9.370198 9.013825 7.720029 7.687491 9.859058 30 H 9.753558 9.328582 7.997787 7.890719 10.141743 31 H 9.973656 9.741900 8.500827 8.564407 10.638340 32 H 9.733743 9.285453 7.975893 7.846842 10.068374 33 H 7.593404 7.423379 6.229537 6.430610 8.367608 34 H 7.704804 7.227995 5.983560 5.894187 7.981024 26 27 28 29 30 26 H 0.000000 27 H 2.487724 0.000000 28 H 4.289724 2.458708 0.000000 29 C 10.433264 9.041531 6.607530 0.000000 30 H 10.829754 9.509510 7.060730 1.098856 0.000000 31 H 11.013153 9.428195 7.004556 1.098940 1.760366 32 H 10.795546 9.552283 7.175036 1.095663 1.774218 33 H 8.634014 7.063866 4.606469 2.209445 2.581884 34 H 8.738953 7.719713 5.538971 2.711759 3.490209 31 32 33 34 31 H 0.000000 32 H 1.774184 0.000000 33 H 2.579604 3.109496 0.000000 34 H 3.474062 2.397044 3.055785 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2479413 0.3027149 0.2994319 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.9436023393 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000160 0.000394 -0.000007 Rot= 1.000000 -0.000035 -0.000024 -0.000021 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.939946451 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002543519 -0.001128977 -0.002705825 2 6 -0.004178729 0.002619009 0.004280915 3 6 0.002849576 -0.005193511 -0.002149254 4 1 -0.001206692 0.003726897 0.000568984 5 6 0.000005275 0.000000706 -0.000003906 6 1 0.000008900 0.000003186 -0.000008065 7 1 0.000008146 0.000000855 -0.000007934 8 1 0.000014514 0.000003732 -0.000009933 9 14 -0.000004528 -0.000001438 0.000018163 10 6 0.000001236 -0.000017854 0.000000314 11 1 0.000000833 -0.000007666 0.000001233 12 1 0.000004317 -0.000007225 -0.000001983 13 1 0.000001664 -0.000008520 -0.000001457 14 6 -0.000006686 0.000015334 -0.000009531 15 1 -0.000006090 -0.000006803 0.000003487 16 1 -0.000005941 0.000002169 0.000005552 17 1 -0.000008839 -0.000006396 0.000016440 18 6 -0.000000743 -0.000000405 -0.000000687 19 6 -0.000001864 0.000003201 0.000019632 20 6 -0.000006680 0.000008199 -0.000006683 21 6 -0.000004038 -0.000000942 0.000009468 22 6 0.000007073 0.000002298 -0.000002223 23 6 -0.000011733 -0.000001883 -0.000011751 24 1 0.000006460 -0.000007580 0.000003046 25 1 -0.000000441 -0.000002827 -0.000000457 26 1 -0.000002688 0.000006367 0.000000276 27 1 -0.000003974 0.000011118 0.000000523 28 1 -0.000000514 0.000005197 -0.000003971 29 6 0.000005185 -0.000004194 -0.000005637 30 1 -0.000001046 -0.000003074 0.000002947 31 1 -0.000000239 0.000002178 0.000001504 32 1 0.000001968 -0.000002316 -0.000003288 33 1 -0.000005080 -0.000009601 0.000003527 34 1 -0.000002119 0.000000769 -0.000003426 ------------------------------------------------------------------- Cartesian Forces: Max 0.005193511 RMS 0.001053000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003060784 RMS 0.000368271 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-07 DEPred=-6.02D-07 R= 8.31D-01 Trust test= 8.31D-01 RLast= 4.27D-02 DXMaxT set to 6.48D-01 ITU= 0 1 0 Eigenvalues --- 0.00035 0.00138 0.00150 0.00203 0.00251 Eigenvalues --- 0.00316 0.01022 0.01239 0.01987 0.02033 Eigenvalues --- 0.02059 0.02141 0.02185 0.02435 0.02517 Eigenvalues --- 0.02523 0.02641 0.02734 0.02760 0.03075 Eigenvalues --- 0.03189 0.03559 0.03924 0.03993 0.04453 Eigenvalues --- 0.04822 0.05055 0.05150 0.05291 0.05403 Eigenvalues --- 0.06965 0.07096 0.08480 0.08872 0.11457 Eigenvalues --- 0.11751 0.12098 0.12213 0.12398 0.12965 Eigenvalues --- 0.13136 0.13269 0.13365 0.14040 0.14491 Eigenvalues --- 0.14710 0.14885 0.15180 0.15350 0.15896 Eigenvalues --- 0.15978 0.16086 0.16284 0.16337 0.16728 Eigenvalues --- 0.17047 0.18208 0.18722 0.19295 0.19632 Eigenvalues --- 0.19890 0.21465 0.21887 0.22328 0.23439 Eigenvalues --- 0.28154 0.31329 0.31684 0.32601 0.33450 Eigenvalues --- 0.33672 0.33774 0.33815 0.33931 0.33962 Eigenvalues --- 0.34018 0.34074 0.34173 0.34216 0.34368 Eigenvalues --- 0.34582 0.34927 0.35118 0.35142 0.35150 Eigenvalues --- 0.35343 0.35371 0.36185 0.36614 0.41553 Eigenvalues --- 0.41914 0.46455 0.47065 0.50843 0.67490 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.62162158D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87091 0.12909 Iteration 1 RMS(Cart)= 0.00290240 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53003 -0.00001 0.00000 -0.00001 -0.00001 2.53002 R2 2.84036 0.00000 0.00000 0.00000 0.00000 2.84036 R3 2.06178 -0.00001 0.00001 -0.00004 -0.00003 2.06175 R4 2.86522 0.00000 0.00003 -0.00005 -0.00002 2.86520 R5 2.06609 0.00000 -0.00002 0.00004 0.00002 2.06610 R6 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 R7 2.92293 0.00000 -0.00002 0.00004 0.00001 2.92294 R8 3.63561 0.00001 -0.00004 0.00002 -0.00001 3.63560 R9 2.07433 0.00000 0.00000 0.00000 0.00001 2.07433 R10 2.06860 0.00000 0.00000 -0.00001 -0.00001 2.06859 R11 2.07353 -0.00001 0.00000 -0.00002 -0.00002 2.07350 R12 3.57702 0.00000 -0.00001 0.00000 -0.00001 3.57701 R13 3.58095 0.00001 0.00000 0.00009 0.00008 3.58104 R14 3.58625 0.00000 0.00001 -0.00002 -0.00001 3.58624 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07152 0.00000 0.00000 -0.00001 -0.00001 2.07151 R17 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 R18 2.07239 0.00000 0.00000 -0.00001 -0.00002 2.07238 R19 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R20 2.06928 0.00000 0.00000 0.00001 0.00001 2.06929 R21 2.66212 0.00000 0.00000 0.00000 -0.00001 2.66212 R22 2.65771 -0.00001 0.00000 -0.00001 -0.00001 2.65770 R23 2.63640 -0.00001 0.00001 -0.00002 -0.00001 2.63638 R24 2.05806 0.00001 0.00000 0.00001 0.00001 2.05806 R25 2.63925 0.00000 0.00000 0.00001 0.00001 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63637 -0.00001 0.00000 -0.00002 -0.00002 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63991 0.00000 0.00000 0.00001 0.00001 2.63992 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05516 0.00000 0.00000 -0.00001 -0.00001 2.05515 R32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 R33 2.07670 0.00000 0.00000 0.00000 -0.00001 2.07669 R34 2.07050 0.00000 0.00000 0.00001 0.00000 2.07051 A1 2.17761 0.00000 -0.00002 0.00003 0.00001 2.17762 A2 2.08219 0.00000 0.00001 -0.00003 -0.00002 2.08217 A3 2.02266 0.00000 0.00001 0.00001 0.00001 2.02267 A4 2.22461 0.00005 -0.00003 0.00012 0.00009 2.22470 A5 2.04834 0.00006 0.00002 -0.00010 -0.00008 2.04826 A6 2.00849 -0.00003 0.00002 -0.00003 -0.00001 2.00847 A7 1.89765 0.00001 0.00004 -0.00014 -0.00010 1.89755 A8 1.92373 0.00036 0.00007 -0.00010 -0.00003 1.92369 A9 1.97850 -0.00033 -0.00008 0.00007 -0.00001 1.97849 A10 1.84999 0.00106 0.00000 -0.00012 -0.00011 1.84987 A11 1.87800 -0.00102 0.00001 0.00007 0.00008 1.87809 A12 1.93059 -0.00003 -0.00003 0.00019 0.00016 1.93075 A13 1.93617 0.00000 0.00004 -0.00007 -0.00003 1.93615 A14 1.94921 0.00000 -0.00001 0.00002 0.00001 1.94922 A15 1.94478 0.00000 -0.00002 0.00003 0.00002 1.94480 A16 1.88086 0.00000 -0.00002 0.00002 0.00000 1.88086 A17 1.87033 0.00000 0.00000 -0.00001 0.00000 1.87033 A18 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A19 1.91471 0.00000 0.00000 0.00004 0.00003 1.91475 A20 1.95244 0.00000 0.00001 -0.00019 -0.00019 1.95225 A21 1.88474 0.00000 0.00000 0.00004 0.00004 1.88479 A22 1.90519 0.00000 -0.00001 0.00005 0.00004 1.90522 A23 1.92277 0.00000 -0.00003 -0.00002 -0.00005 1.92272 A24 1.88373 0.00000 0.00004 0.00009 0.00013 1.88386 A25 1.94358 0.00000 0.00001 0.00001 0.00001 1.94359 A26 1.92010 -0.00001 -0.00001 -0.00005 -0.00006 1.92005 A27 1.96271 0.00001 -0.00002 -0.00001 -0.00003 1.96268 A28 1.87679 0.00000 -0.00001 -0.00002 -0.00003 1.87677 A29 1.87979 0.00000 0.00000 0.00002 0.00002 1.87981 A30 1.87751 0.00000 0.00003 0.00005 0.00008 1.87759 A31 1.91624 0.00000 -0.00004 0.00009 0.00005 1.91629 A32 1.95490 0.00000 0.00001 -0.00008 -0.00007 1.95484 A33 1.95069 -0.00001 -0.00001 -0.00009 -0.00010 1.95060 A34 1.87355 0.00000 -0.00001 0.00003 0.00003 1.87358 A35 1.88196 0.00000 0.00001 -0.00001 0.00000 1.88196 A36 1.88337 0.00001 0.00002 0.00007 0.00009 1.88346 A37 2.10107 0.00001 0.00004 0.00011 0.00014 2.10121 A38 2.13606 0.00000 -0.00003 -0.00010 -0.00013 2.13593 A39 2.04605 0.00000 -0.00001 0.00000 -0.00001 2.04604 A40 2.12268 0.00001 0.00001 0.00002 0.00002 2.12271 A41 2.09171 0.00000 -0.00001 -0.00001 -0.00001 2.09170 A42 2.06879 0.00000 0.00000 -0.00001 -0.00001 2.06878 A43 2.09366 0.00000 0.00000 -0.00001 -0.00001 2.09365 A44 2.09404 0.00000 0.00000 -0.00001 -0.00001 2.09403 A45 2.09549 0.00000 0.00000 0.00001 0.00001 2.09550 A46 2.08754 0.00000 0.00000 -0.00001 -0.00001 2.08752 A47 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A48 2.09822 0.00000 0.00000 0.00001 0.00001 2.09823 A49 2.09506 0.00000 0.00000 0.00002 0.00002 2.09508 A50 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09258 0.00000 0.00000 -0.00002 -0.00002 2.09257 A52 2.12138 0.00000 0.00000 -0.00001 -0.00001 2.12137 A53 2.09009 0.00001 0.00000 0.00005 0.00006 2.09014 A54 2.07172 -0.00001 -0.00001 -0.00004 -0.00005 2.07167 A55 1.94534 0.00000 0.00000 -0.00002 -0.00002 1.94532 A56 1.94598 0.00000 0.00000 -0.00001 -0.00001 1.94597 A57 1.94478 0.00000 -0.00001 0.00003 0.00003 1.94481 A58 1.85782 0.00000 -0.00001 0.00001 0.00001 1.85783 A59 1.88312 0.00000 0.00000 0.00000 0.00000 1.88311 A60 1.88296 0.00000 0.00001 -0.00001 0.00000 1.88296 D1 -3.11995 -0.00079 -0.00002 -0.00002 -0.00004 -3.11999 D2 -0.04538 0.00078 0.00005 -0.00024 -0.00020 -0.04558 D3 0.06433 -0.00078 -0.00002 0.00003 0.00001 0.06434 D4 3.13890 0.00078 0.00005 -0.00020 -0.00015 3.13875 D5 2.14196 0.00000 -0.00012 0.00020 0.00008 2.14204 D6 -2.06779 0.00000 -0.00012 0.00019 0.00006 -2.06772 D7 0.03720 0.00000 -0.00012 0.00019 0.00008 0.03728 D8 -1.04102 0.00000 -0.00012 0.00015 0.00003 -1.04098 D9 1.03242 0.00000 -0.00013 0.00015 0.00002 1.03244 D10 3.13742 0.00000 -0.00012 0.00015 0.00003 3.13745 D11 -0.95993 0.00306 0.00000 0.00000 0.00000 -0.95993 D12 -2.98074 0.00158 -0.00006 0.00028 0.00022 -2.98053 D13 1.12781 0.00158 -0.00001 0.00005 0.00003 1.12785 D14 2.24738 0.00152 -0.00006 0.00022 0.00016 2.24754 D15 0.22657 0.00004 -0.00012 0.00050 0.00037 0.22694 D16 -1.94806 0.00004 -0.00007 0.00027 0.00019 -1.94787 D17 0.99430 0.00032 0.00000 -0.00047 -0.00047 0.99383 D18 3.09291 0.00032 0.00000 -0.00047 -0.00048 3.09244 D19 -1.08805 0.00033 -0.00002 -0.00044 -0.00046 -1.08851 D20 -1.05623 -0.00048 -0.00009 -0.00018 -0.00027 -1.05650 D21 1.04238 -0.00048 -0.00009 -0.00019 -0.00027 1.04211 D22 -3.13858 -0.00048 -0.00011 -0.00015 -0.00026 -3.13883 D23 -3.08702 0.00015 -0.00008 -0.00030 -0.00039 -3.08740 D24 -0.98840 0.00015 -0.00008 -0.00031 -0.00039 -0.98879 D25 1.11382 0.00015 -0.00010 -0.00027 -0.00037 1.11345 D26 1.06219 0.00036 0.00041 -0.00103 -0.00062 1.06157 D27 -1.05471 0.00036 0.00043 -0.00099 -0.00056 -1.05527 D28 -3.12510 0.00036 0.00037 -0.00101 -0.00063 -3.12573 D29 -3.12205 -0.00052 0.00042 -0.00111 -0.00069 -3.12274 D30 1.04423 -0.00052 0.00044 -0.00107 -0.00063 1.04360 D31 -1.02616 -0.00052 0.00038 -0.00109 -0.00071 -1.02686 D32 -1.10872 0.00015 0.00041 -0.00110 -0.00069 -1.10941 D33 3.05757 0.00015 0.00043 -0.00106 -0.00064 3.05693 D34 0.98718 0.00015 0.00037 -0.00108 -0.00071 0.98647 D35 -3.11749 0.00000 0.00055 -0.00021 0.00034 -3.11714 D36 -1.03839 0.00000 0.00054 -0.00025 0.00028 -1.03810 D37 1.05397 0.00000 0.00056 -0.00023 0.00033 1.05430 D38 -0.97240 0.00000 0.00055 -0.00039 0.00016 -0.97224 D39 1.10670 0.00000 0.00054 -0.00044 0.00010 1.10680 D40 -3.08413 0.00000 0.00056 -0.00042 0.00014 -3.08399 D41 1.09313 0.00000 0.00057 -0.00027 0.00030 1.09343 D42 -3.11096 0.00000 0.00056 -0.00032 0.00024 -3.11072 D43 -1.01860 0.00000 0.00058 -0.00030 0.00028 -1.01832 D44 -3.06084 0.00000 0.00057 0.00054 0.00111 -3.05974 D45 -0.98114 0.00000 0.00055 0.00059 0.00113 -0.98001 D46 1.13479 0.00001 0.00058 0.00055 0.00114 1.13592 D47 1.09995 0.00000 0.00058 0.00058 0.00116 1.10111 D48 -3.10353 0.00000 0.00055 0.00063 0.00119 -3.10235 D49 -0.98761 0.00000 0.00059 0.00060 0.00119 -0.98642 D50 -0.98985 0.00000 0.00060 0.00053 0.00113 -0.98872 D51 1.08985 0.00000 0.00058 0.00058 0.00116 1.09101 D52 -3.07741 0.00000 0.00061 0.00055 0.00116 -3.07625 D53 1.05568 0.00000 -0.00186 -0.00236 -0.00423 1.05145 D54 -2.09065 0.00000 -0.00199 -0.00252 -0.00452 -2.09516 D55 -3.13669 0.00000 -0.00189 -0.00230 -0.00419 -3.14088 D56 0.00017 0.00000 -0.00201 -0.00246 -0.00448 -0.00431 D57 -1.05803 0.00000 -0.00189 -0.00221 -0.00410 -1.06213 D58 2.07883 0.00000 -0.00202 -0.00237 -0.00439 2.07444 D59 3.13685 0.00000 -0.00015 -0.00019 -0.00034 3.13651 D60 -0.00404 0.00000 -0.00017 -0.00029 -0.00046 -0.00450 D61 -0.00025 0.00000 -0.00002 -0.00004 -0.00006 -0.00031 D62 -3.14114 0.00000 -0.00005 -0.00014 -0.00019 -3.14133 D63 -3.13514 0.00000 0.00015 0.00019 0.00034 -3.13480 D64 0.00505 0.00000 0.00015 0.00025 0.00039 0.00545 D65 0.00186 0.00000 0.00002 0.00004 0.00006 0.00192 D66 -3.14113 0.00000 0.00002 0.00009 0.00012 -3.14102 D67 -0.00119 0.00000 0.00001 0.00002 0.00003 -0.00115 D68 3.14113 0.00000 0.00000 -0.00001 -0.00001 3.14112 D69 3.13972 0.00000 0.00004 0.00012 0.00016 3.13987 D70 -0.00115 0.00000 0.00003 0.00009 0.00011 -0.00104 D71 0.00103 0.00000 0.00001 0.00000 0.00000 0.00103 D72 -3.14089 0.00000 -0.00001 0.00000 -0.00001 -3.14090 D73 -3.14129 0.00000 0.00001 0.00003 0.00004 -3.14124 D74 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D75 0.00055 0.00000 -0.00001 0.00001 0.00000 0.00055 D76 3.14146 0.00000 -0.00002 -0.00003 -0.00005 3.14141 D77 -3.14072 0.00000 0.00001 0.00000 0.00001 -3.14070 D78 0.00020 0.00000 0.00000 -0.00003 -0.00004 0.00016 D79 -0.00204 0.00000 -0.00001 -0.00003 -0.00003 -0.00207 D80 3.14094 0.00000 -0.00001 -0.00008 -0.00008 3.14085 D81 3.14023 0.00000 0.00000 0.00001 0.00001 3.14025 D82 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.014590 0.001800 NO RMS Displacement 0.002902 0.001200 NO Predicted change in Energy=-6.455295D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144580 0.747100 0.156282 2 6 0 0.374281 -0.140410 1.013934 3 6 0 1.510866 0.079057 1.993151 4 1 0 2.388184 0.448780 1.439357 5 6 0 1.940820 -1.266441 2.623403 6 1 0 2.228783 -1.988349 1.848259 7 1 0 2.793903 -1.142728 3.298088 8 1 0 1.123669 -1.718579 3.199420 9 14 0 1.100804 1.367925 3.361352 10 6 0 -0.383404 0.773082 4.374396 11 1 0 -0.656378 1.500669 5.147853 12 1 0 -1.254575 0.642133 3.722050 13 1 0 -0.194339 -0.185667 4.870544 14 6 0 0.712209 3.072751 2.630875 15 1 0 0.566101 3.798813 3.439664 16 1 0 1.528424 3.445370 2.000474 17 1 0 -0.200321 3.056742 2.025807 18 6 0 2.625963 1.543886 4.476883 19 6 0 3.854905 1.976219 3.940867 20 6 0 4.990527 2.120309 4.738330 21 6 0 4.924685 1.834509 6.103826 22 6 0 3.719955 1.404627 6.660709 23 6 0 2.588386 1.261400 5.854106 24 1 0 1.660789 0.924190 6.310824 25 1 0 3.660316 1.179890 7.722900 26 1 0 5.807250 1.946187 6.728617 27 1 0 5.925756 2.455557 4.296464 28 1 0 3.931998 2.206998 2.879316 29 6 0 -1.293482 0.470782 -0.772613 30 1 0 -2.120600 1.175643 -0.609730 31 1 0 -0.995477 0.578612 -1.824863 32 1 0 -1.683858 -0.543784 -0.635709 33 1 0 0.303389 1.738844 0.078071 34 1 0 -0.101075 -1.123488 1.068507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338827 0.000000 3 C 2.561420 1.516198 0.000000 4 H 2.854851 2.141013 1.101394 0.000000 5 C 3.806564 2.512445 1.546753 2.131685 0.000000 6 H 3.997289 2.747755 2.193300 2.476329 1.097689 7 H 4.698625 3.475136 2.200410 2.480400 1.094649 8 H 4.116882 2.797954 2.199205 3.065006 1.097251 9 Si 3.494121 2.883276 1.923877 2.489224 2.861831 10 C 4.224950 3.563883 3.120939 4.049856 3.553541 11 H 5.074011 4.565598 4.082900 4.912105 4.557980 12 H 3.736015 3.255678 3.309655 4.303227 3.880751 13 H 4.805913 3.898567 3.355175 4.341082 3.282776 14 C 3.502335 3.612907 3.163345 3.333742 4.509782 15 H 4.538570 4.630167 4.101411 4.306267 5.311585 16 H 3.671601 3.893986 3.366367 3.167585 4.770669 17 H 2.971983 3.402329 3.434507 3.720988 4.861226 18 C 5.194071 4.460824 3.091617 3.237648 3.435514 19 C 5.641782 5.016154 3.589894 3.277483 3.989271 20 C 7.017848 6.347574 4.879626 4.522103 5.024311 21 C 7.890069 7.107284 5.624360 5.487381 5.534681 22 C 7.594376 6.742903 5.331352 5.472639 5.157497 23 C 6.340253 5.504053 4.179229 4.493377 4.152923 24 H 6.416315 5.553874 4.402162 4.948364 4.298180 25 H 8.480463 7.586267 6.217877 6.452577 5.911521 26 H 8.947496 8.156509 6.661060 6.473678 6.490227 27 H 7.543799 6.952188 5.517631 4.970375 5.703694 28 H 5.115145 4.652669 3.342948 2.747394 4.011865 29 C 1.503054 2.519273 3.958189 4.295109 5.001157 30 H 2.162193 3.254645 4.600548 5.005620 5.736903 31 H 2.162718 3.232955 4.594403 4.703313 5.640313 32 H 2.159400 2.668327 4.183909 4.676816 4.927711 33 H 1.091031 2.100586 2.807209 2.804236 4.265165 34 H 2.081621 1.093336 2.213467 2.967485 2.570500 6 7 8 9 10 6 H 0.000000 7 H 1.771000 0.000000 8 H 1.766263 1.769470 0.000000 9 Si 3.850501 3.028855 3.090834 0.000000 10 C 4.564033 3.863166 3.140099 1.892874 0.000000 11 H 5.602207 4.723729 4.162754 2.509362 1.096418 12 H 4.750191 4.444733 3.391482 2.490921 1.096195 13 H 4.272633 3.509726 2.622904 2.523629 1.095951 14 C 5.341088 4.748567 4.842457 1.895003 3.086861 15 H 6.228028 5.422359 5.550696 2.490233 3.306106 16 H 5.480783 4.933141 5.316735 2.520045 4.053606 17 H 5.602233 5.312214 5.092545 2.515693 3.280929 18 C 4.420871 2.938649 3.812150 1.897757 3.108204 19 C 4.768761 3.356593 4.654130 2.879398 4.427048 20 C 5.732435 4.188897 5.661969 4.194293 5.552171 21 C 6.323922 4.612628 5.958837 4.728734 5.682725 22 C 6.074171 4.319006 5.336258 4.212725 4.739581 23 C 5.170782 3.515010 4.251239 2.904835 3.355522 24 H 5.359103 3.825268 4.117471 3.034776 2.819807 25 H 6.826304 5.071902 5.941177 5.060589 5.265894 26 H 7.218302 5.512729 6.915322 5.815797 6.726272 27 H 6.277708 4.873695 6.456544 5.033640 6.530107 28 H 4.643808 3.562484 4.837286 2.992000 4.786865 29 C 5.032161 5.990053 5.139354 4.860775 5.235583 30 H 5.913518 6.693148 5.780262 5.117022 5.293527 31 H 5.520595 6.600533 5.917033 5.649268 6.232437 32 H 4.854444 5.990312 4.895974 5.233113 5.341018 33 H 4.553315 4.987447 4.729636 3.399027 4.456769 34 H 2.604657 3.654080 2.528818 3.592880 3.821726 11 12 13 14 15 11 H 0.000000 12 H 1.768570 0.000000 13 H 1.770341 1.768726 0.000000 14 C 3.267974 3.311616 4.056505 0.000000 15 H 3.113493 3.655029 4.301368 1.096655 0.000000 16 H 4.296652 4.308950 4.938587 1.096567 1.766990 17 H 3.518029 3.133533 4.313442 1.095022 1.771175 18 C 3.350497 4.054813 3.331730 3.067186 3.225454 19 C 4.694107 5.285306 4.683421 3.577011 3.793322 20 C 5.695542 6.497625 5.676076 4.863386 4.907082 21 C 5.672177 6.728884 5.639726 5.598177 5.472979 22 C 4.631441 5.827784 4.588619 5.297994 5.104317 23 C 3.329344 4.438187 3.287089 4.146113 4.044457 24 H 2.655953 3.909048 2.597631 4.365563 4.207774 25 H 5.036627 6.360200 4.985885 6.180856 5.897375 26 H 6.669017 7.785203 6.634479 6.634763 6.459031 27 H 6.705308 7.428029 6.690381 5.507830 5.591452 28 H 5.167046 5.482659 5.168800 3.343396 3.765253 29 C 6.043053 4.498096 5.786559 4.730409 5.681295 30 H 5.949736 4.449601 5.966327 4.703759 5.522407 31 H 7.041587 5.553324 6.786341 5.384285 6.365805 32 H 6.219734 4.536600 5.715395 5.430565 6.366249 33 H 5.165324 4.112007 5.188379 2.909166 3.951303 34 H 4.882174 3.389582 3.917103 4.550917 5.504231 16 17 18 19 20 16 H 0.000000 17 H 1.772070 0.000000 18 C 3.309507 4.035392 0.000000 19 C 3.366905 4.613008 1.408731 0.000000 20 C 4.608448 5.931238 2.447811 1.395114 0.000000 21 C 5.564796 6.662565 2.831171 2.417209 1.396638 22 C 5.539425 6.291292 2.446489 2.782529 2.412902 23 C 4.554527 5.065176 1.406397 2.403231 2.784414 24 H 4.995296 5.135453 2.163082 3.396705 3.871769 25 H 6.513334 7.133299 3.426223 3.869854 3.400221 26 H 6.550667 7.709777 3.918257 3.403542 2.158378 27 H 5.058441 6.560954 3.428167 2.155142 1.087332 28 H 2.843079 4.304254 2.167410 1.089080 2.141012 29 C 4.949883 3.964006 6.638585 7.140667 8.519401 30 H 5.027943 3.764581 6.967001 7.553511 8.947752 31 H 5.405699 4.647695 7.332025 7.663104 9.015796 32 H 5.760344 4.716815 7.005107 7.614024 8.973578 33 H 2.847556 2.405048 4.978143 5.252696 6.620634 34 H 4.939463 4.289591 5.115530 5.788645 7.065000 21 22 23 24 25 21 C 0.000000 22 C 1.395096 0.000000 23 C 2.418493 1.396986 0.000000 24 H 3.394782 2.143223 1.087538 0.000000 25 H 2.156051 1.087342 2.155938 2.461189 0.000000 26 H 1.087086 2.157476 3.405112 4.290941 2.486993 27 H 2.157406 3.399951 3.871730 4.959100 4.301163 28 H 3.394354 3.871395 3.398356 4.310364 4.958737 29 C 9.370740 9.014482 7.720581 7.688196 9.859852 30 H 9.754076 9.328655 7.997692 7.890260 10.141585 31 H 9.974453 9.742819 8.501578 8.565312 10.639442 32 H 9.733984 9.286292 7.976745 7.848307 10.069637 33 H 7.594422 7.423998 6.229907 6.430661 8.368082 34 H 7.704703 7.229409 5.985219 5.897375 7.983393 26 27 28 29 30 26 H 0.000000 27 H 2.487744 0.000000 28 H 4.289721 2.458690 0.000000 29 C 10.433871 9.041695 6.607319 0.000000 30 H 10.830323 9.510666 7.061946 1.098856 0.000000 31 H 11.014053 9.428522 7.004352 1.098938 1.760368 32 H 10.795830 9.551366 7.173565 1.095664 1.774217 33 H 8.635116 7.065375 4.607922 2.209443 2.581858 34 H 8.738882 7.716991 5.535056 2.711688 3.490124 31 32 33 34 31 H 0.000000 32 H 1.774183 0.000000 33 H 2.579603 3.109505 0.000000 34 H 3.474001 2.397000 3.055732 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2482415 0.3027652 0.2993370 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.9398591636 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000109 0.000087 -0.000001 Rot= 1.000000 0.000013 0.000025 0.000036 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939946509 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002549154 -0.001124620 -0.002707994 2 6 -0.004206395 0.002601003 0.004293309 3 6 0.002872684 -0.005201061 -0.002159012 4 1 -0.001209369 0.003734426 0.000571635 5 6 0.000001864 0.000001935 -0.000004020 6 1 0.000009152 0.000004148 -0.000006291 7 1 0.000006558 0.000003862 -0.000005120 8 1 0.000009158 -0.000000251 -0.000005658 9 14 -0.000001493 -0.000000404 0.000001190 10 6 0.000002777 -0.000010364 -0.000000951 11 1 -0.000001656 -0.000009450 0.000001544 12 1 0.000000830 -0.000009896 0.000000304 13 1 0.000003066 -0.000007545 -0.000002142 14 6 -0.000008858 -0.000001955 0.000000064 15 1 -0.000007637 -0.000003011 0.000006498 16 1 -0.000006758 0.000002679 0.000006680 17 1 -0.000004404 -0.000002762 0.000008698 18 6 -0.000001447 -0.000005252 0.000003349 19 6 -0.000002129 0.000005823 0.000004580 20 6 -0.000003838 0.000007671 -0.000001122 21 6 -0.000001835 0.000004001 0.000003506 22 6 0.000000697 -0.000001035 0.000000216 23 6 -0.000002530 -0.000001157 -0.000001502 24 1 0.000002365 -0.000005927 -0.000000984 25 1 0.000000189 -0.000003028 -0.000000080 26 1 -0.000002167 0.000005883 0.000001005 27 1 -0.000004206 0.000010008 0.000001657 28 1 -0.000004319 0.000008791 -0.000002564 29 6 0.000002986 -0.000001011 -0.000000346 30 1 -0.000001964 -0.000003459 0.000001335 31 1 -0.000000170 0.000002498 0.000000152 32 1 0.000004320 -0.000001734 -0.000002096 33 1 -0.000001911 0.000000798 -0.000000560 34 1 0.000007288 0.000000398 -0.000005280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005201061 RMS 0.001055747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003065807 RMS 0.000368854 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.80D-08 DEPred=-6.46D-08 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.14D-02 DXMaxT set to 6.48D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00037 0.00140 0.00161 0.00218 0.00252 Eigenvalues --- 0.00316 0.01011 0.01244 0.01988 0.02033 Eigenvalues --- 0.02059 0.02142 0.02185 0.02435 0.02515 Eigenvalues --- 0.02524 0.02641 0.02738 0.02797 0.03069 Eigenvalues --- 0.03199 0.03554 0.03940 0.03979 0.04422 Eigenvalues --- 0.04813 0.05013 0.05149 0.05289 0.05407 Eigenvalues --- 0.06964 0.07096 0.08483 0.08870 0.11493 Eigenvalues --- 0.11751 0.12102 0.12213 0.12453 0.12962 Eigenvalues --- 0.13126 0.13266 0.13380 0.14053 0.14491 Eigenvalues --- 0.14710 0.14888 0.15174 0.15352 0.15875 Eigenvalues --- 0.15979 0.16088 0.16265 0.16335 0.16727 Eigenvalues --- 0.17053 0.18216 0.18721 0.19307 0.19631 Eigenvalues --- 0.19892 0.21360 0.21814 0.22327 0.22814 Eigenvalues --- 0.28090 0.31183 0.31684 0.32571 0.33451 Eigenvalues --- 0.33670 0.33762 0.33816 0.33917 0.33950 Eigenvalues --- 0.34012 0.34085 0.34158 0.34205 0.34370 Eigenvalues --- 0.34583 0.34882 0.35099 0.35139 0.35148 Eigenvalues --- 0.35323 0.35364 0.35934 0.36626 0.41527 Eigenvalues --- 0.41908 0.46456 0.47064 0.50837 0.67453 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.57344060D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83028 0.13802 0.03170 Iteration 1 RMS(Cart)= 0.00055904 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53002 0.00000 0.00000 0.00000 0.00000 2.53002 R2 2.84036 0.00000 0.00000 -0.00001 0.00000 2.84036 R3 2.06175 0.00000 0.00001 -0.00001 0.00000 2.06175 R4 2.86520 0.00000 0.00001 0.00000 0.00001 2.86521 R5 2.06610 0.00000 -0.00001 0.00000 0.00000 2.06610 R6 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 R7 2.92294 0.00000 -0.00001 0.00000 0.00000 2.92294 R8 3.63560 0.00000 -0.00001 -0.00001 -0.00001 3.63559 R9 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 R10 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 R11 2.07350 0.00000 0.00000 -0.00001 0.00000 2.07350 R12 3.57701 0.00000 0.00000 0.00000 0.00000 3.57701 R13 3.58104 0.00000 -0.00002 0.00001 0.00000 3.58103 R14 3.58624 0.00000 0.00000 -0.00001 -0.00001 3.58623 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R17 2.07105 0.00000 0.00000 -0.00001 -0.00001 2.07104 R18 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R19 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R20 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 R21 2.66212 0.00000 0.00000 0.00000 0.00000 2.66212 R22 2.65770 0.00000 0.00000 -0.00001 -0.00001 2.65770 R23 2.63638 0.00000 0.00000 -0.00001 -0.00001 2.63638 R24 2.05806 0.00000 0.00000 0.00001 0.00001 2.05807 R25 2.63926 0.00000 0.00000 0.00001 0.00001 2.63927 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63992 0.00000 0.00000 0.00001 0.00000 2.63993 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 R33 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R34 2.07051 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17762 0.00000 -0.00001 -0.00001 -0.00001 2.17761 A2 2.08217 0.00000 0.00001 0.00000 0.00000 2.08217 A3 2.02267 0.00000 0.00000 0.00001 0.00001 2.02268 A4 2.22470 0.00003 -0.00002 0.00002 0.00000 2.22470 A5 2.04826 0.00008 0.00002 -0.00002 0.00000 2.04826 A6 2.00847 -0.00003 0.00001 0.00000 0.00000 2.00848 A7 1.89755 0.00002 0.00003 0.00000 0.00003 1.89758 A8 1.92369 0.00037 0.00002 -0.00002 0.00000 1.92370 A9 1.97849 -0.00034 -0.00002 0.00005 0.00004 1.97852 A10 1.84987 0.00106 0.00002 -0.00001 0.00001 1.84988 A11 1.87809 -0.00102 -0.00001 -0.00002 -0.00003 1.87806 A12 1.93075 -0.00003 -0.00004 -0.00001 -0.00005 1.93071 A13 1.93615 0.00000 0.00001 -0.00001 0.00001 1.93615 A14 1.94922 0.00000 0.00000 -0.00001 -0.00001 1.94921 A15 1.94480 0.00000 -0.00001 0.00001 0.00000 1.94480 A16 1.88086 0.00000 0.00000 0.00000 -0.00001 1.88086 A17 1.87033 0.00000 0.00000 0.00001 0.00001 1.87034 A18 1.87905 0.00000 0.00000 0.00001 0.00000 1.87905 A19 1.91475 0.00000 -0.00001 0.00002 0.00001 1.91475 A20 1.95225 0.00000 0.00003 0.00002 0.00005 1.95230 A21 1.88479 0.00000 -0.00001 -0.00004 -0.00005 1.88474 A22 1.90522 0.00000 -0.00001 -0.00002 -0.00003 1.90519 A23 1.92272 0.00000 0.00000 0.00003 0.00003 1.92275 A24 1.88386 0.00000 -0.00001 -0.00001 -0.00002 1.88384 A25 1.94359 0.00000 0.00000 -0.00002 -0.00002 1.94357 A26 1.92005 0.00000 0.00001 -0.00001 0.00000 1.92005 A27 1.96268 0.00000 0.00000 0.00003 0.00003 1.96271 A28 1.87677 0.00000 0.00000 -0.00001 -0.00001 1.87676 A29 1.87981 0.00000 0.00000 0.00000 0.00000 1.87981 A30 1.87759 0.00000 -0.00001 0.00000 -0.00001 1.87758 A31 1.91629 0.00000 -0.00002 -0.00001 -0.00003 1.91626 A32 1.95484 0.00000 0.00001 0.00002 0.00003 1.95487 A33 1.95060 0.00000 0.00002 -0.00003 -0.00001 1.95059 A34 1.87358 0.00000 -0.00001 0.00000 -0.00001 1.87357 A35 1.88196 0.00000 0.00000 0.00000 0.00000 1.88196 A36 1.88346 0.00000 -0.00001 0.00003 0.00002 1.88348 A37 2.10121 -0.00001 -0.00002 -0.00003 -0.00005 2.10117 A38 2.13593 0.00000 0.00002 0.00003 0.00004 2.13597 A39 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09170 0.00000 0.00000 0.00000 0.00000 2.09170 A42 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A46 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A47 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A48 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A52 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A53 2.09014 0.00000 -0.00001 0.00001 0.00000 2.09014 A54 2.07167 0.00000 0.00001 0.00000 0.00000 2.07168 A55 1.94532 0.00000 0.00000 0.00000 0.00001 1.94532 A56 1.94597 0.00000 0.00000 0.00000 0.00000 1.94597 A57 1.94481 0.00000 -0.00001 0.00000 -0.00001 1.94480 A58 1.85783 0.00000 0.00000 0.00000 0.00000 1.85783 A59 1.88311 0.00000 0.00000 0.00000 0.00000 1.88311 A60 1.88296 0.00000 0.00000 0.00000 0.00000 1.88296 D1 -3.11999 -0.00078 0.00000 -0.00004 -0.00003 -3.12002 D2 -0.04558 0.00078 0.00004 -0.00004 0.00001 -0.04557 D3 0.06434 -0.00078 -0.00001 0.00001 0.00000 0.06435 D4 3.13875 0.00078 0.00004 0.00001 0.00004 3.13880 D5 2.14204 0.00000 -0.00004 0.00000 -0.00004 2.14199 D6 -2.06772 0.00000 -0.00004 0.00000 -0.00004 -2.06776 D7 0.03728 0.00000 -0.00004 0.00000 -0.00004 0.03724 D8 -1.04098 0.00000 -0.00003 -0.00005 -0.00008 -1.04107 D9 1.03244 0.00000 -0.00003 -0.00004 -0.00008 1.03237 D10 3.13745 0.00000 -0.00003 -0.00004 -0.00008 3.13737 D11 -0.95993 0.00307 0.00000 0.00000 0.00000 -0.95993 D12 -2.98053 0.00157 -0.00005 0.00003 -0.00002 -2.98055 D13 1.12785 0.00157 -0.00001 0.00002 0.00001 1.12786 D14 2.24754 0.00153 -0.00004 0.00001 -0.00004 2.24750 D15 0.22694 0.00003 -0.00009 0.00003 -0.00006 0.22688 D16 -1.94787 0.00004 -0.00005 0.00002 -0.00003 -1.94790 D17 0.99383 0.00033 0.00008 -0.00007 0.00001 0.99384 D18 3.09244 0.00033 0.00008 -0.00008 0.00000 3.09244 D19 -1.08851 0.00033 0.00007 -0.00007 0.00000 -1.08851 D20 -1.05650 -0.00048 0.00002 -0.00005 -0.00003 -1.05652 D21 1.04211 -0.00048 0.00003 -0.00006 -0.00004 1.04207 D22 -3.13883 -0.00048 0.00002 -0.00006 -0.00004 -3.13887 D23 -3.08740 0.00015 0.00005 -0.00002 0.00003 -3.08737 D24 -0.98879 0.00015 0.00005 -0.00003 0.00002 -0.98878 D25 1.11345 0.00015 0.00004 -0.00002 0.00001 1.11346 D26 1.06157 0.00037 0.00021 0.00015 0.00036 1.06193 D27 -1.05527 0.00037 0.00020 0.00015 0.00035 -1.05492 D28 -3.12573 0.00037 0.00020 0.00017 0.00037 -3.12536 D29 -3.12274 -0.00052 0.00022 0.00017 0.00040 -3.12235 D30 1.04360 -0.00052 0.00021 0.00018 0.00039 1.04399 D31 -1.02686 -0.00052 0.00021 0.00019 0.00041 -1.02645 D32 -1.10941 0.00015 0.00022 0.00014 0.00036 -1.10905 D33 3.05693 0.00015 0.00021 0.00014 0.00036 3.05729 D34 0.98647 0.00016 0.00021 0.00016 0.00038 0.98684 D35 -3.11714 0.00000 0.00008 0.00008 0.00016 -3.11698 D36 -1.03810 0.00000 0.00008 0.00005 0.00014 -1.03797 D37 1.05430 0.00000 0.00008 0.00007 0.00015 1.05445 D38 -0.97224 0.00000 0.00011 0.00010 0.00021 -0.97203 D39 1.10680 0.00000 0.00011 0.00008 0.00019 1.10699 D40 -3.08399 0.00000 0.00011 0.00009 0.00020 -3.08378 D41 1.09343 0.00000 0.00009 0.00010 0.00019 1.09362 D42 -3.11072 0.00000 0.00010 0.00007 0.00017 -3.11055 D43 -1.01832 0.00000 0.00009 0.00009 0.00018 -1.01813 D44 -3.05974 0.00000 -0.00005 0.00015 0.00010 -3.05964 D45 -0.98001 0.00000 -0.00006 0.00015 0.00009 -0.97992 D46 1.13592 0.00000 -0.00005 0.00017 0.00012 1.13605 D47 1.10111 0.00000 -0.00006 0.00013 0.00007 1.10118 D48 -3.10235 0.00000 -0.00007 0.00013 0.00006 -3.10229 D49 -0.98642 0.00000 -0.00006 0.00015 0.00010 -0.98632 D50 -0.98872 0.00000 -0.00005 0.00011 0.00006 -0.98866 D51 1.09101 0.00000 -0.00006 0.00010 0.00005 1.09106 D52 -3.07625 0.00000 -0.00005 0.00013 0.00009 -3.07616 D53 1.05145 0.00000 0.00026 0.00029 0.00055 1.05200 D54 -2.09516 0.00000 0.00028 0.00024 0.00052 -2.09464 D55 -3.14088 0.00000 0.00025 0.00031 0.00055 -3.14032 D56 -0.00431 0.00000 0.00027 0.00026 0.00052 -0.00378 D57 -1.06213 0.00000 0.00023 0.00030 0.00053 -1.06160 D58 2.07444 0.00000 0.00025 0.00025 0.00049 2.07494 D59 3.13651 0.00000 0.00002 -0.00004 -0.00002 3.13649 D60 -0.00450 0.00000 0.00004 -0.00004 0.00000 -0.00451 D61 -0.00031 0.00000 0.00000 0.00000 0.00001 -0.00030 D62 -3.14133 0.00000 0.00002 0.00001 0.00003 -3.14130 D63 -3.13480 0.00000 -0.00002 0.00004 0.00002 -3.13478 D64 0.00545 0.00000 -0.00003 0.00005 0.00002 0.00546 D65 0.00192 0.00000 -0.00001 0.00000 -0.00001 0.00191 D66 -3.14102 0.00000 -0.00001 0.00000 -0.00001 -3.14103 D67 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D68 3.14112 0.00000 0.00000 -0.00001 -0.00001 3.14112 D69 3.13987 0.00000 -0.00002 -0.00001 -0.00003 3.13985 D70 -0.00104 0.00000 -0.00001 -0.00001 -0.00002 -0.00106 D71 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D72 -3.14090 0.00000 0.00000 0.00002 0.00002 -3.14088 D73 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14124 D74 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 D75 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D76 3.14141 0.00000 0.00000 0.00000 0.00001 3.14142 D77 -3.14070 0.00000 0.00000 -0.00002 -0.00002 -3.14072 D78 0.00016 0.00000 0.00001 -0.00001 0.00000 0.00016 D79 -0.00207 0.00000 0.00000 0.00001 0.00001 -0.00206 D80 3.14085 0.00000 0.00001 0.00000 0.00001 3.14087 D81 3.14025 0.00000 0.00000 -0.00001 -0.00001 3.14024 D82 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002095 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.209376D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144207 0.747153 0.156149 2 6 0 0.374260 -0.140436 1.013957 3 6 0 1.510688 0.078814 1.993412 4 1 0 2.388227 0.448304 1.439820 5 6 0 1.940167 -1.266747 2.623850 6 1 0 2.228137 -1.988780 1.848825 7 1 0 2.793134 -1.143188 3.298714 8 1 0 1.122780 -1.718642 3.199717 9 14 0 1.100691 1.367821 3.361492 10 6 0 -0.383465 0.773098 4.374681 11 1 0 -0.656475 1.500861 5.147961 12 1 0 -1.254635 0.641945 3.722371 13 1 0 -0.194356 -0.185519 4.871060 14 6 0 0.712049 3.072606 2.630948 15 1 0 0.566090 3.798712 3.439725 16 1 0 1.528171 3.445184 2.000403 17 1 0 -0.200580 3.056579 2.026041 18 6 0 2.625952 1.543863 4.476863 19 6 0 3.854658 1.976770 3.940764 20 6 0 4.990374 2.120975 4.738065 21 6 0 4.924868 1.834724 6.103486 22 6 0 3.720378 1.404269 6.660445 23 6 0 2.588710 1.260932 5.853998 24 1 0 1.661301 0.923284 6.310772 25 1 0 3.660999 1.179186 7.722577 26 1 0 5.807505 1.946505 6.728157 27 1 0 5.925416 2.456666 4.296139 28 1 0 3.931477 2.207932 2.879269 29 6 0 -1.292944 0.471028 -0.773002 30 1 0 -2.119980 1.176034 -0.610319 31 1 0 -0.994684 0.578786 -1.825186 32 1 0 -1.683529 -0.543466 -0.636166 33 1 0 0.304011 1.738786 0.077980 34 1 0 -0.101316 -1.123409 1.068446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338827 0.000000 3 C 2.561423 1.516203 0.000000 4 H 2.854881 2.141037 1.101392 0.000000 5 C 3.806568 2.512448 1.546751 2.131686 0.000000 6 H 3.997311 2.747770 2.193304 2.476347 1.097690 7 H 4.698625 3.475137 2.200402 2.480380 1.094651 8 H 4.116881 2.797957 2.199203 3.065004 1.097248 9 Si 3.494170 2.883307 1.923871 2.489194 2.861780 10 C 4.225391 3.564148 3.120943 4.049836 3.553258 11 H 5.074316 4.565770 4.082890 4.912067 4.557778 12 H 3.736584 3.255906 3.309596 4.303252 3.880285 13 H 4.806535 3.899051 3.355280 4.341068 3.282559 14 C 3.502219 3.612811 3.163395 3.333964 4.509802 15 H 4.538548 4.630123 4.101431 4.306395 5.311555 16 H 3.671171 3.893746 3.366423 3.167844 4.770820 17 H 2.972058 3.402303 3.434616 3.721381 4.861206 18 C 5.193949 4.460796 3.091555 3.237343 3.435620 19 C 5.641471 5.016167 3.590072 3.277399 3.989980 20 C 7.017498 6.347556 4.879730 4.521882 5.024970 21 C 7.889813 7.107221 5.624283 5.486938 5.534928 22 C 7.594254 6.742807 5.331113 5.472059 5.157284 23 C 6.340212 5.503964 4.178954 4.492831 4.152544 24 H 6.416407 5.553758 4.401751 4.947747 4.297371 25 H 8.480394 7.586148 6.217555 6.451912 5.911080 26 H 8.947213 8.156442 6.660985 6.473220 6.490502 27 H 7.543360 6.952193 5.517840 4.970290 5.704609 28 H 5.114730 4.652743 3.343368 2.747712 4.012972 29 C 1.503052 2.519262 3.958186 4.295128 5.001148 30 H 2.162196 3.254627 4.600549 5.005656 5.736883 31 H 2.162717 3.232959 4.594404 4.703337 5.640325 32 H 2.159392 2.668302 4.183890 4.676807 4.927679 33 H 1.091030 2.100587 2.807216 2.804267 4.265173 34 H 2.081617 1.093333 2.213472 2.967495 2.570502 6 7 8 9 10 6 H 0.000000 7 H 1.770996 0.000000 8 H 1.766266 1.769472 0.000000 9 Si 3.850464 3.028774 3.090780 0.000000 10 C 4.563812 3.862724 3.139759 1.892872 0.000000 11 H 5.602043 4.723401 4.162524 2.509343 1.096420 12 H 4.749799 4.444167 3.390817 2.490921 1.096196 13 H 4.272484 3.509202 2.622728 2.523650 1.095948 14 C 5.341149 4.748657 4.842341 1.895001 3.086826 15 H 6.228036 5.422360 5.550560 2.490211 3.306076 16 H 5.480957 4.933447 5.316747 2.520067 4.053590 17 H 5.602296 5.312256 5.092302 2.515678 3.280829 18 C 4.420906 2.938746 3.812423 1.897753 3.108233 19 C 4.769420 3.357558 4.654931 2.879359 4.427052 20 C 5.733040 4.189792 5.662814 4.194262 5.552204 21 C 6.324056 4.612916 5.959376 4.728728 5.682800 22 C 6.073818 4.318629 5.336359 4.212741 4.739686 23 C 5.170305 3.514408 4.251120 2.904860 3.355620 24 H 5.358208 3.824114 4.116849 3.034823 2.819942 25 H 6.825692 5.071211 5.941063 5.060615 5.266024 26 H 7.218464 5.513049 6.915912 5.815790 6.726354 27 H 6.278632 4.874935 6.457604 5.033599 6.530126 28 H 4.644952 3.563953 4.838331 2.991935 4.786828 29 C 5.032161 5.990042 5.139346 4.860840 5.236128 30 H 5.913506 6.693132 5.780227 5.117106 5.294154 31 H 5.520627 6.600539 5.917050 5.649318 6.232952 32 H 4.854404 5.990281 4.895958 5.233180 5.341544 33 H 4.553340 4.987448 4.729634 3.399083 4.457221 34 H 2.604651 3.654083 2.528839 3.592924 3.821980 11 12 13 14 15 11 H 0.000000 12 H 1.768569 0.000000 13 H 1.770341 1.768721 0.000000 14 C 3.267812 3.311671 4.056483 0.000000 15 H 3.113335 3.655148 4.301290 1.096656 0.000000 16 H 4.296533 4.308983 4.938601 1.096566 1.766984 17 H 3.517738 3.133532 4.313394 1.095016 1.771171 18 C 3.350605 4.054833 3.331710 3.067162 3.225373 19 C 4.694053 5.285293 4.683531 3.576655 3.792781 20 C 5.695566 6.497638 5.676181 4.863087 4.906605 21 C 5.672380 6.728944 5.639744 5.598099 5.472825 22 C 4.631823 5.827879 4.588515 5.298136 5.104501 23 C 3.329757 4.438274 3.286920 4.146332 4.044754 24 H 2.656655 3.909176 2.597245 4.365979 4.208383 25 H 5.037133 6.360325 4.985713 6.181103 5.897728 26 H 6.669232 7.785271 6.634506 6.634674 6.458861 27 H 6.705256 7.428025 6.690537 5.507399 5.590788 28 H 5.166838 5.482599 5.168978 3.342759 3.764375 29 C 6.043464 4.498784 5.787347 4.730231 5.681247 30 H 5.950222 4.450424 5.967191 4.703529 5.522343 31 H 7.041973 5.554003 6.787075 5.384162 6.365786 32 H 6.220148 4.537179 5.716231 5.430360 6.366176 33 H 5.165641 4.112666 5.188925 2.909161 3.951369 34 H 4.882360 3.389681 3.917673 4.550771 5.504151 16 17 18 19 20 16 H 0.000000 17 H 1.772076 0.000000 18 C 3.309531 4.035359 0.000000 19 C 3.366568 4.612711 1.408733 0.000000 20 C 4.608164 5.930973 2.447810 1.395112 0.000000 21 C 5.564748 6.662485 2.831169 2.417208 1.396640 22 C 5.539594 6.291402 2.446485 2.782527 2.412903 23 C 4.554766 5.065347 1.406392 2.403230 2.784416 24 H 4.995697 5.135803 2.163075 3.396702 3.871769 25 H 6.513599 7.133507 3.426218 3.869852 3.400223 26 H 6.550602 7.709685 3.918255 3.403541 2.158381 27 H 5.057997 6.560569 3.428167 2.155141 1.087332 28 H 2.842371 4.303730 2.167415 1.089085 2.141015 29 C 4.949351 3.963960 6.638510 7.140354 8.519054 30 H 5.027317 3.764431 6.966964 7.553133 8.947360 31 H 5.405198 4.647796 7.331862 7.662679 9.015294 32 H 5.759848 4.716653 7.005115 7.613895 8.973438 33 H 2.847117 2.405438 4.977909 5.252126 6.620005 34 H 4.939212 4.289422 5.115627 5.788873 7.065227 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418495 1.396988 0.000000 24 H 3.394784 2.143226 1.087536 0.000000 25 H 2.156050 1.087342 2.155939 2.461193 0.000000 26 H 1.087086 2.157476 3.405115 4.290944 2.486993 27 H 2.157408 3.399952 3.871733 4.959101 4.301164 28 H 3.394360 3.871399 3.398359 4.310363 4.958740 29 C 9.370536 9.014460 7.720643 7.688430 9.859914 30 H 9.753919 9.328766 7.997897 7.890720 10.141838 31 H 9.974082 9.742647 8.501523 8.565439 10.639344 32 H 9.733941 9.286357 7.976848 7.848516 10.069762 33 H 7.593962 7.423767 6.229814 6.430784 8.367938 34 H 7.704849 7.229451 5.985217 5.897266 7.983384 26 27 28 29 30 26 H 0.000000 27 H 2.487745 0.000000 28 H 4.289727 2.458695 0.000000 29 C 10.433638 9.041221 6.606853 0.000000 30 H 10.830137 9.510086 7.061315 1.098857 0.000000 31 H 11.013632 9.427876 7.003790 1.098936 1.760368 32 H 10.795777 9.551151 7.173338 1.095664 1.774215 33 H 8.634608 7.064589 4.607150 2.209445 2.581894 34 H 8.739042 7.717282 5.535371 2.711668 3.490085 31 32 33 34 31 H 0.000000 32 H 1.774184 0.000000 33 H 2.579583 3.109501 0.000000 34 H 3.474001 2.396964 3.055729 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2481086 0.3027604 0.2993550 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.9397059698 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000038 -0.000029 0.000016 Rot= 1.000000 -0.000003 -0.000007 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.939946521 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002551275 -0.001127061 -0.002707887 2 6 -0.004201473 0.002603263 0.004292297 3 6 0.002865520 -0.005200892 -0.002158604 4 1 -0.001208735 0.003733963 0.000568554 5 6 0.000005550 0.000001985 -0.000004933 6 1 0.000008686 0.000004537 -0.000006156 7 1 0.000006426 0.000003399 -0.000004813 8 1 0.000008150 -0.000001201 -0.000005360 9 14 -0.000000358 -0.000000881 0.000001932 10 6 0.000001409 -0.000008183 -0.000000264 11 1 -0.000001204 -0.000010610 0.000001648 12 1 0.000000908 -0.000009687 0.000000160 13 1 0.000003617 -0.000008845 -0.000002068 14 6 -0.000006526 -0.000001417 0.000003887 15 1 -0.000008106 -0.000003300 0.000006254 16 1 -0.000007518 0.000002056 0.000005348 17 1 -0.000006042 -0.000002657 0.000004858 18 6 -0.000001409 -0.000000645 0.000001313 19 6 -0.000002727 0.000005536 0.000001318 20 6 -0.000002778 0.000007030 0.000001314 21 6 -0.000002097 0.000003955 0.000001448 22 6 -0.000000109 -0.000000623 0.000000382 23 6 -0.000000841 -0.000002111 -0.000000197 24 1 0.000001327 -0.000006196 0.000000093 25 1 0.000000196 -0.000003211 -0.000000067 26 1 -0.000002008 0.000005404 0.000001003 27 1 -0.000004298 0.000010519 0.000001698 28 1 -0.000003744 0.000007595 0.000001265 29 6 0.000000825 -0.000000125 0.000000048 30 1 -0.000001431 -0.000003397 0.000001109 31 1 0.000000138 0.000002449 -0.000000275 32 1 0.000003864 -0.000002035 -0.000002376 33 1 -0.000002933 0.000002239 0.000001075 34 1 0.000006447 -0.000000851 -0.000004006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005200892 RMS 0.001055395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003064424 RMS 0.000368685 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 62 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.23D-08 DEPred=-1.21D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.83D-03 DXMaxT set to 6.48D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00037 0.00146 0.00162 0.00218 0.00251 Eigenvalues --- 0.00312 0.01028 0.01211 0.01982 0.02033 Eigenvalues --- 0.02058 0.02142 0.02186 0.02435 0.02510 Eigenvalues --- 0.02527 0.02641 0.02737 0.02776 0.03074 Eigenvalues --- 0.03204 0.03543 0.03933 0.03982 0.04428 Eigenvalues --- 0.04807 0.05014 0.05146 0.05291 0.05403 Eigenvalues --- 0.06967 0.07094 0.08478 0.08858 0.11451 Eigenvalues --- 0.11751 0.12109 0.12163 0.12438 0.12976 Eigenvalues --- 0.13095 0.13268 0.13335 0.14051 0.14464 Eigenvalues --- 0.14711 0.14839 0.15150 0.15228 0.15877 Eigenvalues --- 0.15969 0.16054 0.16195 0.16318 0.16729 Eigenvalues --- 0.17058 0.18214 0.18724 0.19292 0.19642 Eigenvalues --- 0.19890 0.20931 0.21625 0.22201 0.22421 Eigenvalues --- 0.27950 0.30944 0.31693 0.32581 0.33442 Eigenvalues --- 0.33663 0.33739 0.33815 0.33919 0.33947 Eigenvalues --- 0.34002 0.34055 0.34143 0.34206 0.34370 Eigenvalues --- 0.34582 0.34846 0.35088 0.35136 0.35148 Eigenvalues --- 0.35309 0.35361 0.35776 0.36632 0.41507 Eigenvalues --- 0.41886 0.46456 0.47059 0.50838 0.67423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.55879250D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14112 -0.11613 -0.02022 -0.00477 Iteration 1 RMS(Cart)= 0.00006985 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53002 0.00000 0.00000 0.00000 0.00000 2.53001 R2 2.84036 0.00000 0.00000 0.00000 0.00000 2.84035 R3 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R4 2.86521 0.00000 0.00000 0.00000 0.00000 2.86521 R5 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R6 2.08133 0.00000 0.00000 0.00000 0.00000 2.08133 R7 2.92294 0.00000 0.00000 0.00000 0.00000 2.92294 R8 3.63559 0.00000 0.00000 0.00000 0.00000 3.63559 R9 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 R10 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 R11 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 R12 3.57701 0.00000 0.00000 0.00000 0.00000 3.57701 R13 3.58103 0.00000 0.00000 0.00000 0.00000 3.58103 R14 3.58623 0.00000 0.00000 0.00000 0.00000 3.58623 R15 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R16 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R17 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 R18 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R19 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R20 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 R21 2.66212 0.00000 0.00000 0.00000 0.00000 2.66212 R22 2.65770 0.00000 0.00000 0.00000 0.00000 2.65769 R23 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R24 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R25 2.63927 0.00000 0.00000 0.00000 0.00000 2.63927 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R29 2.63993 0.00000 0.00000 0.00000 0.00000 2.63993 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07654 0.00000 0.00000 0.00000 0.00000 2.07654 R33 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R34 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17761 0.00000 0.00000 0.00000 0.00000 2.17760 A2 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A3 2.02268 0.00000 0.00000 0.00000 0.00000 2.02268 A4 2.22470 0.00003 0.00000 0.00001 0.00001 2.22471 A5 2.04826 0.00008 0.00000 0.00000 0.00000 2.04826 A6 2.00848 -0.00003 0.00000 -0.00001 -0.00001 2.00847 A7 1.89758 0.00001 0.00000 0.00000 0.00000 1.89759 A8 1.92370 0.00037 0.00000 0.00000 -0.00001 1.92369 A9 1.97852 -0.00034 0.00001 0.00001 0.00002 1.97854 A10 1.84988 0.00106 0.00000 0.00001 0.00001 1.84988 A11 1.87806 -0.00102 0.00000 -0.00001 -0.00001 1.87805 A12 1.93071 -0.00003 0.00000 -0.00001 -0.00001 1.93070 A13 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A14 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 A15 1.94480 0.00000 0.00000 0.00000 0.00000 1.94480 A16 1.88086 0.00000 0.00000 0.00000 0.00000 1.88085 A17 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A18 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A19 1.91475 0.00000 0.00000 0.00000 0.00000 1.91476 A20 1.95230 0.00000 0.00000 0.00001 0.00001 1.95231 A21 1.88474 0.00000 -0.00001 0.00000 -0.00001 1.88473 A22 1.90519 0.00000 0.00000 0.00001 0.00000 1.90520 A23 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A24 1.88384 0.00000 0.00000 -0.00001 -0.00001 1.88383 A25 1.94357 0.00000 0.00000 0.00000 0.00000 1.94357 A26 1.92005 0.00000 0.00000 0.00001 0.00001 1.92005 A27 1.96271 0.00000 0.00000 -0.00001 0.00000 1.96271 A28 1.87676 0.00000 0.00000 0.00000 0.00000 1.87676 A29 1.87981 0.00000 0.00000 0.00000 0.00000 1.87981 A30 1.87758 0.00000 0.00000 0.00000 0.00000 1.87758 A31 1.91626 0.00000 0.00000 0.00000 0.00000 1.91625 A32 1.95487 0.00000 0.00000 -0.00001 -0.00001 1.95486 A33 1.95059 0.00000 0.00000 0.00001 0.00001 1.95060 A34 1.87357 0.00000 0.00000 0.00000 0.00000 1.87356 A35 1.88196 0.00000 0.00000 0.00000 0.00000 1.88197 A36 1.88348 0.00000 0.00000 0.00000 0.00000 1.88348 A37 2.10117 0.00000 0.00000 0.00000 -0.00001 2.10116 A38 2.13597 0.00000 0.00000 0.00000 0.00001 2.13598 A39 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A40 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A41 2.09170 0.00000 0.00000 0.00000 0.00000 2.09169 A42 2.06878 0.00000 0.00000 0.00000 0.00000 2.06879 A43 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09403 A45 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A46 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A47 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A48 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A49 2.09508 0.00000 0.00000 0.00000 0.00000 2.09508 A50 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A51 2.09257 0.00000 0.00000 0.00000 0.00000 2.09256 A52 2.12137 0.00000 0.00000 0.00000 0.00000 2.12137 A53 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A54 2.07168 0.00000 0.00000 0.00000 0.00000 2.07167 A55 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A56 1.94597 0.00000 0.00000 0.00000 0.00000 1.94597 A57 1.94480 0.00000 0.00000 0.00000 0.00000 1.94480 A58 1.85783 0.00000 0.00000 0.00000 0.00000 1.85783 A59 1.88311 0.00000 0.00000 0.00000 0.00000 1.88311 A60 1.88296 0.00000 0.00000 0.00000 0.00000 1.88296 D1 -3.12002 -0.00078 -0.00001 0.00000 0.00000 -3.12002 D2 -0.04557 0.00078 -0.00001 0.00002 0.00001 -0.04556 D3 0.06435 -0.00078 0.00000 0.00000 0.00000 0.06435 D4 3.13880 0.00078 0.00000 0.00002 0.00002 3.13881 D5 2.14199 0.00000 0.00000 -0.00001 -0.00001 2.14198 D6 -2.06776 0.00000 0.00000 -0.00001 -0.00001 -2.06777 D7 0.03724 0.00000 0.00000 -0.00001 -0.00001 0.03723 D8 -1.04107 0.00000 -0.00001 -0.00001 -0.00002 -1.04108 D9 1.03237 0.00000 -0.00001 -0.00001 -0.00001 1.03235 D10 3.13737 0.00000 -0.00001 -0.00001 -0.00002 3.13736 D11 -0.95993 0.00306 0.00000 0.00000 0.00000 -0.95993 D12 -2.98055 0.00157 0.00000 -0.00001 0.00000 -2.98055 D13 1.12786 0.00157 0.00000 0.00000 0.00000 1.12786 D14 2.24750 0.00153 0.00000 -0.00001 -0.00001 2.24749 D15 0.22688 0.00003 0.00001 -0.00002 -0.00002 0.22686 D16 -1.94790 0.00004 0.00000 -0.00002 -0.00001 -1.94791 D17 0.99384 0.00033 -0.00001 0.00000 -0.00001 0.99383 D18 3.09244 0.00033 -0.00001 0.00000 -0.00002 3.09242 D19 -1.08851 0.00033 -0.00001 0.00000 -0.00002 -1.08852 D20 -1.05652 -0.00048 -0.00001 -0.00001 -0.00002 -1.05654 D21 1.04207 -0.00048 -0.00001 -0.00001 -0.00002 1.04205 D22 -3.13887 -0.00048 -0.00001 -0.00001 -0.00002 -3.13889 D23 -3.08737 0.00015 0.00000 0.00000 0.00000 -3.08738 D24 -0.98878 0.00015 0.00000 0.00000 -0.00001 -0.98878 D25 1.11346 0.00015 0.00000 0.00000 -0.00001 1.11346 D26 1.06193 0.00037 0.00002 0.00001 0.00003 1.06196 D27 -1.05492 0.00037 0.00002 0.00000 0.00002 -1.05490 D28 -3.12536 0.00037 0.00002 0.00001 0.00003 -3.12533 D29 -3.12235 -0.00052 0.00002 0.00002 0.00004 -3.12231 D30 1.04399 -0.00052 0.00002 0.00000 0.00003 1.04402 D31 -1.02645 -0.00052 0.00003 0.00001 0.00004 -1.02641 D32 -1.10905 0.00015 0.00002 0.00002 0.00004 -1.10901 D33 3.05729 0.00015 0.00002 0.00001 0.00002 3.05731 D34 0.98684 0.00015 0.00002 0.00002 0.00004 0.98688 D35 -3.11698 0.00000 0.00001 -0.00002 -0.00001 -3.11699 D36 -1.03797 0.00000 0.00001 -0.00001 -0.00001 -1.03797 D37 1.05445 0.00000 0.00001 -0.00001 -0.00001 1.05444 D38 -0.97203 0.00000 0.00001 0.00000 0.00001 -0.97202 D39 1.10699 0.00000 0.00001 0.00000 0.00001 1.10700 D40 -3.08378 0.00000 0.00001 0.00000 0.00001 -3.08377 D41 1.09362 0.00000 0.00001 -0.00001 0.00000 1.09362 D42 -3.11055 0.00000 0.00001 -0.00001 0.00000 -3.11055 D43 -1.01813 0.00000 0.00001 -0.00001 0.00000 -1.01813 D44 -3.05964 0.00000 0.00002 -0.00003 -0.00001 -3.05965 D45 -0.97992 0.00000 0.00002 -0.00004 -0.00002 -0.97994 D46 1.13605 0.00000 0.00002 -0.00004 -0.00001 1.13603 D47 1.10118 0.00000 0.00002 -0.00004 -0.00002 1.10116 D48 -3.10229 0.00000 0.00002 -0.00005 -0.00003 -3.10232 D49 -0.98632 0.00000 0.00002 -0.00005 -0.00003 -0.98635 D50 -0.98866 0.00000 0.00001 -0.00004 -0.00002 -0.98868 D51 1.09106 0.00000 0.00001 -0.00005 -0.00003 1.09102 D52 -3.07616 0.00000 0.00002 -0.00005 -0.00003 -3.07619 D53 1.05200 0.00000 0.00004 -0.00012 -0.00007 1.05193 D54 -2.09464 0.00000 0.00003 -0.00013 -0.00010 -2.09474 D55 -3.14032 0.00000 0.00004 -0.00012 -0.00007 -3.14040 D56 -0.00378 0.00000 0.00004 -0.00014 -0.00010 -0.00388 D57 -1.06160 0.00000 0.00004 -0.00011 -0.00007 -1.06168 D58 2.07494 0.00000 0.00003 -0.00013 -0.00010 2.07484 D59 3.13649 0.00000 -0.00001 -0.00002 -0.00003 3.13647 D60 -0.00451 0.00000 -0.00001 -0.00002 -0.00003 -0.00453 D61 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D62 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D63 -3.13478 0.00000 0.00001 0.00002 0.00003 -3.13475 D64 0.00546 0.00000 0.00001 0.00002 0.00003 0.00549 D65 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D66 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D67 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D68 3.14112 0.00000 0.00000 0.00000 0.00000 3.14111 D69 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D70 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D71 0.00104 0.00000 0.00000 0.00000 0.00000 0.00105 D72 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D73 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D75 0.00054 0.00000 0.00000 0.00000 0.00000 0.00053 D76 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D77 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14073 D78 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D79 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D80 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D81 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D82 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-8.080504D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5031 -DE/DX = 0.0 ! ! R3 R(1,33) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5162 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0933 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1014 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5468 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9239 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0947 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0972 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8929 -DE/DX = 0.0 ! ! R13 R(9,14) 1.895 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8978 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0962 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0959 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0967 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.095 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4064 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0891 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.7677 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.2995 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.891 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4657 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.3565 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.0772 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7236 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.2197 -DE/DX = 0.0004 ! ! A9 A(2,3,9) 113.3611 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 105.9903 -DE/DX = 0.0011 ! ! A11 A(4,3,9) 107.6048 -DE/DX = -0.001 ! ! A12 A(5,3,9) 110.6214 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9333 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.6817 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4287 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7651 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1626 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6616 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7073 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.8588 -DE/DX = 0.0 ! ! A21 A(3,9,18) 107.9877 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.1595 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1653 -DE/DX = 0.0 ! ! A24 A(14,9,18) 107.9363 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3583 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0106 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.4551 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5306 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7052 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5777 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.7935 -DE/DX = 0.0 ! ! A32 A(9,14,16) 112.0058 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.7603 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3474 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8285 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.9154 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.3879 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.382 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2295 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6221 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8453 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5326 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9573 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9794 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0633 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6062 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.174 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2198 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0394 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0655 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8951 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5454 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7563 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6983 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4587 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4958 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4288 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4458 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8943 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8858 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.7639 -DE/DX = -0.0008 ! ! D2 D(29,1,2,34) -2.611 -DE/DX = 0.0008 ! ! D3 D(33,1,2,3) 3.6868 -DE/DX = -0.0008 ! ! D4 D(33,1,2,34) 179.8398 -DE/DX = 0.0008 ! ! D5 D(2,1,29,30) 122.727 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.474 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.1339 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6487 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1503 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7582 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -55.0 -DE/DX = 0.0031 ! ! D12 D(1,2,3,5) -170.773 -DE/DX = 0.0016 ! ! D13 D(1,2,3,9) 64.6214 -DE/DX = 0.0016 ! ! D14 D(34,2,3,4) 128.7724 -DE/DX = 0.0015 ! ! D15 D(34,2,3,5) 12.9993 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -111.6063 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 56.943 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 177.1837 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -62.3668 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -60.5344 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 59.7063 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -179.8441 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -176.8934 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.6527 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 63.7968 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 60.8441 -DE/DX = 0.0004 ! ! D27 D(2,3,9,14) -60.4425 -DE/DX = 0.0004 ! ! D28 D(2,3,9,18) -179.0702 -DE/DX = 0.0004 ! ! D29 D(4,3,9,10) -178.8972 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 59.8162 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -58.8115 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -63.5438 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 175.1695 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 56.5419 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) -178.59 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.4711 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 60.4154 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -55.6931 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 63.4258 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -176.6877 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 62.6599 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -178.2212 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -58.3347 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -175.3043 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -56.1452 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 65.0906 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 63.093 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -177.7479 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -56.5121 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -56.6462 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 62.513 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -176.2512 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 60.2754 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -120.0141 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -179.9273 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) -0.2168 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -60.8255 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 118.8851 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.7078 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) -0.2583 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) -0.0173 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9833 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.6096 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.3131 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.1096 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9677 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0666 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9727 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8999 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0607 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0597 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9594 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) -179.9796 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) 0.0013 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0308 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) 179.9901 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9501 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0092 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1181 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9584 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9225 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00867834 RMS(Int)= 0.00512702 Iteration 2 RMS(Cart)= 0.00013053 RMS(Int)= 0.00512684 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00512684 Iteration 1 RMS(Cart)= 0.00519822 RMS(Int)= 0.00311439 Iteration 2 RMS(Cart)= 0.00313135 RMS(Int)= 0.00346579 Iteration 3 RMS(Cart)= 0.00189257 RMS(Int)= 0.00395916 Iteration 4 RMS(Cart)= 0.00114618 RMS(Int)= 0.00432829 Iteration 5 RMS(Cart)= 0.00069501 RMS(Int)= 0.00457167 Iteration 6 RMS(Cart)= 0.00042174 RMS(Int)= 0.00472543 Iteration 7 RMS(Cart)= 0.00025604 RMS(Int)= 0.00482079 Iteration 8 RMS(Cart)= 0.00015548 RMS(Int)= 0.00487941 Iteration 9 RMS(Cart)= 0.00009444 RMS(Int)= 0.00491525 Iteration 10 RMS(Cart)= 0.00005736 RMS(Int)= 0.00493712 Iteration 11 RMS(Cart)= 0.00003485 RMS(Int)= 0.00495043 Iteration 12 RMS(Cart)= 0.00002117 RMS(Int)= 0.00495853 Iteration 13 RMS(Cart)= 0.00001286 RMS(Int)= 0.00496346 Iteration 14 RMS(Cart)= 0.00000781 RMS(Int)= 0.00496645 Iteration 15 RMS(Cart)= 0.00000475 RMS(Int)= 0.00496827 Iteration 16 RMS(Cart)= 0.00000288 RMS(Int)= 0.00496938 Iteration 17 RMS(Cart)= 0.00000175 RMS(Int)= 0.00497005 Iteration 18 RMS(Cart)= 0.00000106 RMS(Int)= 0.00497046 Iteration 19 RMS(Cart)= 0.00000065 RMS(Int)= 0.00497070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128652 0.749857 0.144636 2 6 0 0.355151 -0.131772 1.028544 3 6 0 1.499529 0.071015 2.002290 4 1 0 2.364174 0.475454 1.452737 5 6 0 1.929912 -1.274367 2.632492 6 1 0 2.219602 -1.995647 1.857406 7 1 0 2.781983 -1.150150 3.308366 8 1 0 1.112425 -1.727539 3.207213 9 14 0 1.093709 1.360611 3.371064 10 6 0 -0.383262 0.763240 4.393161 11 1 0 -0.653902 1.491227 5.167065 12 1 0 -1.257683 0.629015 3.745842 13 1 0 -0.188899 -0.194276 4.889640 14 6 0 0.696581 3.063492 2.640640 15 1 0 0.553178 3.790185 3.449349 16 1 0 1.508248 3.437440 2.005173 17 1 0 -0.219319 3.044359 2.040785 18 6 0 2.624652 1.541997 4.477764 19 6 0 3.849253 1.977382 3.934323 20 6 0 4.988982 2.125556 4.725149 21 6 0 4.931761 1.840912 6.091281 22 6 0 3.731484 1.408068 6.655443 23 6 0 2.595750 1.260759 5.855448 24 1 0 1.671758 0.921306 6.317778 25 1 0 3.678556 1.184210 7.718177 26 1 0 5.817544 1.955787 6.710921 27 1 0 5.920696 2.463086 4.277627 28 1 0 3.919606 2.207361 2.872122 29 6 0 -1.270065 0.482134 -0.795941 30 1 0 -2.081853 1.210345 -0.660547 31 1 0 -0.953771 0.560344 -1.845518 32 1 0 -1.687463 -0.519496 -0.643966 33 1 0 0.344941 1.728472 0.052652 34 1 0 -0.130732 -1.109737 1.082296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338890 0.000000 3 C 2.561772 1.516214 0.000000 4 H 2.828534 2.141223 1.101449 0.000000 5 C 3.811115 2.521517 1.546751 2.154596 0.000000 6 H 3.998209 2.763552 2.193305 2.508186 1.097690 7 H 4.700108 3.481982 2.200401 2.502102 1.094651 8 H 4.130029 2.804735 2.199201 3.081922 1.097248 9 Si 3.503858 2.874035 1.923874 2.465271 2.861439 10 C 4.256169 3.559066 3.120952 4.034516 3.550010 11 H 5.103950 4.558472 4.082899 4.892526 4.555070 12 H 3.775976 3.250191 3.309615 4.289494 3.875973 13 H 4.838396 3.899739 3.355288 4.333477 3.278822 14 C 3.501992 3.595154 3.163405 3.299988 4.509788 15 H 4.541983 4.613161 4.101437 4.272424 5.311529 16 H 3.655700 3.875914 3.366438 3.132277 4.772050 17 H 2.977976 3.382670 3.434632 3.690462 4.860114 18 C 5.194629 4.455251 3.091547 3.218098 3.437965 19 C 5.629589 5.010073 3.590013 3.258761 3.994059 20 C 7.004557 6.342934 4.879691 4.507897 5.029573 21 C 7.884210 7.104094 5.624287 5.474768 5.538889 22 C 7.597664 6.740381 5.331151 5.459621 5.159967 23 C 6.347973 5.500767 4.178998 4.478192 4.154233 24 H 6.432616 5.551435 4.401829 4.934253 4.297552 25 H 8.487757 7.584723 6.217614 6.440938 5.913252 26 H 8.940224 8.153836 6.660993 6.462635 6.494702 27 H 7.524054 6.947311 5.517779 4.957776 5.709763 28 H 5.094299 4.644961 3.343255 2.726449 4.017305 29 C 1.503058 2.519315 3.958505 4.273674 5.007924 30 H 2.162258 3.254734 4.605982 4.977267 5.754316 31 H 2.162741 3.233037 4.589526 4.679150 5.633326 32 H 2.159408 2.668312 4.184290 4.669244 4.938664 33 H 1.091072 2.100709 2.807370 2.758187 4.264359 34 H 2.082619 1.093338 2.213214 2.979029 2.583885 6 7 8 9 10 6 H 0.000000 7 H 1.770995 0.000000 8 H 1.766267 1.769473 0.000000 9 Si 3.850098 3.026238 3.092550 0.000000 10 C 4.562500 3.854428 3.138078 1.892876 0.000000 11 H 5.600817 4.715605 4.161896 2.509347 1.096420 12 H 4.748320 4.435731 3.385392 2.490931 1.096199 13 H 4.270861 3.498608 2.622003 2.523654 1.095949 14 C 5.341154 4.748635 4.842304 1.895002 3.086835 15 H 6.227929 5.421656 5.551276 2.490208 3.306070 16 H 5.481450 4.936263 5.317762 2.520064 4.053597 17 H 5.602109 5.311165 5.089706 2.515689 3.280862 18 C 4.421003 2.939371 3.819817 1.897754 3.108241 19 C 4.770147 3.363382 4.663192 2.879356 4.427059 20 C 5.733910 4.196232 5.672580 4.194262 5.552218 21 C 6.324610 4.616559 5.969843 4.728733 5.682821 22 C 6.073897 4.318443 5.346194 4.212749 4.739711 23 C 5.170107 3.512092 4.259499 2.904869 3.355640 24 H 5.357580 3.818388 4.123694 3.034840 2.819972 25 H 6.825589 5.069468 5.950807 5.060627 5.266052 26 H 7.219115 5.517142 6.926832 5.815797 6.726378 27 H 6.279798 4.883284 6.467349 5.033598 6.530139 28 H 4.645959 3.571747 4.845203 2.991926 4.786827 29 C 5.035615 5.994062 5.155982 4.870635 5.271833 30 H 5.926296 6.706795 5.813272 5.134263 5.350241 31 H 5.505908 6.591219 5.918924 5.660859 6.267996 32 H 4.868371 5.999550 4.912262 5.233563 5.359011 33 H 4.543188 4.982501 4.741761 3.421671 4.505771 34 H 2.628631 3.666187 2.538186 3.583341 3.812302 11 12 13 14 15 11 H 0.000000 12 H 1.768569 0.000000 13 H 1.770342 1.768723 0.000000 14 C 3.267819 3.311691 4.056492 0.000000 15 H 3.113327 3.655151 4.301284 1.096658 0.000000 16 H 4.296534 4.309009 4.938605 1.096567 1.766984 17 H 3.517771 3.133578 4.313427 1.095018 1.771175 18 C 3.350616 4.054845 3.331719 3.067153 3.225367 19 C 4.694082 5.285302 4.683524 3.576674 3.792831 20 C 5.695595 6.497653 5.676189 4.863086 4.906629 21 C 5.672397 6.728967 5.639777 5.598069 5.472793 22 C 4.631824 5.827906 4.588569 5.298086 5.104425 23 C 3.329749 4.438298 3.286972 4.146285 4.044677 24 H 2.656622 3.909209 2.597334 4.365922 4.208275 25 H 5.037124 6.360357 4.985785 6.181040 5.897626 26 H 6.669251 7.785297 6.634545 6.634641 6.458825 27 H 6.705293 7.428037 6.690537 5.507413 5.590840 28 H 5.166874 5.482598 5.168950 3.342818 3.764486 29 C 6.079093 4.544174 5.826859 4.726647 5.682421 30 H 6.006579 4.520339 6.029992 4.695921 5.521793 31 H 7.080451 5.600034 6.820325 5.395834 6.382663 32 H 6.235329 4.557872 5.742147 5.413880 6.352090 33 H 5.216435 4.173351 5.232437 2.933191 3.978891 34 H 4.870735 3.374575 3.916290 4.530863 5.484516 16 17 18 19 20 16 H 0.000000 17 H 1.772080 0.000000 18 C 3.309497 4.035359 0.000000 19 C 3.366556 4.612722 1.408736 0.000000 20 C 4.608125 5.930970 2.447815 1.395114 0.000000 21 C 5.564677 6.662464 2.831173 2.417212 1.396644 22 C 5.539508 6.291372 2.446487 2.782531 2.412908 23 C 4.554692 5.065323 1.406393 2.403234 2.784422 24 H 4.995621 5.135776 2.163080 3.396710 3.871777 25 H 6.513501 7.133468 3.426222 3.869859 3.400230 26 H 6.550526 7.709661 3.918261 3.403546 2.158385 27 H 5.057975 6.560574 3.428173 2.155143 1.087333 28 H 2.842418 4.303763 2.167418 1.089088 2.141020 29 C 4.929411 3.964351 6.641092 7.128715 8.506406 30 H 4.995482 3.758967 6.975917 7.541830 8.935325 31 H 5.400652 4.670450 7.331620 7.647457 8.996658 32 H 5.734793 4.697276 7.005441 7.605942 8.966527 33 H 2.843623 2.450024 4.981313 5.235412 6.599774 34 H 4.920852 4.264161 5.114005 5.788320 7.067459 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418500 1.396991 0.000000 24 H 3.394790 2.143228 1.087538 0.000000 25 H 2.156054 1.087344 2.155942 2.461193 0.000000 26 H 1.087088 2.157480 3.405121 4.290950 2.486999 27 H 2.157414 3.399959 3.871740 4.959110 4.301174 28 H 3.394368 3.871406 3.398365 4.310372 4.958749 29 C 9.367110 9.021972 7.732513 7.710525 9.872789 30 H 9.755797 9.346534 8.021265 7.929070 10.167891 31 H 9.963540 9.743541 8.508499 8.582721 10.644807 32 H 9.733920 9.293108 7.984836 7.862961 10.080784 33 H 7.583971 7.427529 6.241582 6.454748 8.376723 34 H 7.708768 7.232982 5.986313 5.897829 7.987978 26 27 28 29 30 26 H 0.000000 27 H 2.487752 0.000000 28 H 4.289737 2.458700 0.000000 29 C 10.428750 9.020660 6.585117 0.000000 30 H 10.830267 9.486607 7.035005 1.098919 0.000000 31 H 11.000482 9.400619 6.979870 1.098986 1.760463 32 H 10.795671 9.539495 7.158061 1.095710 1.774308 33 H 8.621694 7.034140 4.577879 2.209460 2.581944 34 H 8.744189 7.719779 5.532798 2.712915 3.496735 31 32 33 34 31 H 0.000000 32 H 1.774284 0.000000 33 H 2.579578 3.109550 0.000000 34 H 3.469677 2.398286 3.056447 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2435293 0.3027243 0.2994987 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8615299059 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004179 -0.001471 0.002763 Rot= 1.000000 -0.000130 -0.000292 -0.000246 Ang= -0.05 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940440100 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002284495 -0.001230069 -0.002163833 2 6 -0.001361738 0.000694180 0.002317168 3 6 0.000378138 -0.001507165 -0.000538773 4 1 -0.000316999 0.000564492 0.000291137 5 6 0.000772624 0.000780215 -0.001907605 6 1 0.000071757 -0.000150590 0.000042806 7 1 -0.000008003 0.000073266 -0.000065739 8 1 -0.000079300 0.000350638 -0.000175018 9 14 -0.000741918 -0.000322538 0.000938460 10 6 -0.000000801 0.000215781 0.000196499 11 1 -0.000097971 -0.000058477 0.000049152 12 1 -0.000007461 0.000004085 -0.000023276 13 1 0.000016451 -0.000009398 -0.000003462 14 6 0.000030972 -0.000088389 -0.000108222 15 1 0.000034715 -0.000050787 0.000026947 16 1 -0.000007941 0.000056505 -0.000004556 17 1 0.000015562 -0.000078990 -0.000083184 18 6 0.000007509 0.000048977 -0.000010704 19 6 -0.000003739 -0.000013707 0.000048700 20 6 0.000009159 0.000006174 -0.000004737 21 6 0.000004538 0.000006155 -0.000006477 22 6 -0.000002982 -0.000007879 -0.000005453 23 6 0.000019090 -0.000016530 0.000006281 24 1 0.000000189 -0.000002386 0.000007729 25 1 0.000000198 -0.000001584 0.000000370 26 1 -0.000003082 0.000006687 -0.000001210 27 1 -0.000003159 0.000010407 0.000003603 28 1 0.000021055 0.000033435 -0.000002027 29 6 -0.000198355 0.000128403 0.000206190 30 1 -0.000035473 -0.000060503 -0.000050493 31 1 0.000049305 0.000005800 0.000055701 32 1 0.000006627 0.000030485 -0.000013336 33 1 -0.000057855 0.000112954 0.000167172 34 1 -0.000795604 0.000470355 0.000810189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317168 RMS 0.000548848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001940560 RMS 0.000314629 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00037 0.00146 0.00162 0.00218 0.00251 Eigenvalues --- 0.00312 0.01027 0.01211 0.01982 0.02033 Eigenvalues --- 0.02058 0.02142 0.02186 0.02434 0.02507 Eigenvalues --- 0.02527 0.02641 0.02737 0.02775 0.03074 Eigenvalues --- 0.03199 0.03545 0.03932 0.03975 0.04436 Eigenvalues --- 0.04810 0.05014 0.05144 0.05290 0.05403 Eigenvalues --- 0.06967 0.07094 0.08480 0.08858 0.11453 Eigenvalues --- 0.11748 0.12107 0.12167 0.12441 0.12973 Eigenvalues --- 0.13094 0.13267 0.13332 0.14052 0.14468 Eigenvalues --- 0.14716 0.14843 0.15147 0.15231 0.15878 Eigenvalues --- 0.15969 0.16054 0.16194 0.16317 0.16729 Eigenvalues --- 0.17059 0.18208 0.18725 0.19291 0.19643 Eigenvalues --- 0.19882 0.20929 0.21626 0.22199 0.22418 Eigenvalues --- 0.27953 0.30944 0.31693 0.32582 0.33442 Eigenvalues --- 0.33663 0.33739 0.33815 0.33919 0.33947 Eigenvalues --- 0.34002 0.34055 0.34143 0.34206 0.34370 Eigenvalues --- 0.34582 0.34847 0.35088 0.35136 0.35148 Eigenvalues --- 0.35309 0.35361 0.35776 0.36631 0.41507 Eigenvalues --- 0.41886 0.46456 0.47059 0.50838 0.67423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.73135816D-04 EMin= 3.72540826D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02869686 RMS(Int)= 0.00058194 Iteration 2 RMS(Cart)= 0.00072628 RMS(Int)= 0.00005499 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00005499 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53014 -0.00022 0.00000 0.00002 0.00002 2.53015 R2 2.84037 -0.00001 0.00000 -0.00025 -0.00025 2.84012 R3 2.06183 0.00006 0.00000 0.00058 0.00058 2.06240 R4 2.86523 -0.00079 0.00000 -0.00269 -0.00269 2.86254 R5 2.06611 -0.00003 0.00000 0.00001 0.00001 2.06612 R6 2.08144 -0.00019 0.00000 -0.00065 -0.00065 2.08078 R7 2.92294 -0.00156 0.00000 -0.00106 -0.00106 2.92188 R8 3.63559 0.00069 0.00000 0.00009 0.00009 3.63569 R9 2.07433 0.00008 0.00000 -0.00011 -0.00011 2.07422 R10 2.06859 -0.00004 0.00000 0.00010 0.00010 2.06869 R11 2.07350 -0.00017 0.00000 0.00009 0.00009 2.07359 R12 3.57702 0.00013 0.00000 0.00016 0.00016 3.57718 R13 3.58104 -0.00009 0.00000 -0.00099 -0.00099 3.58005 R14 3.58624 0.00007 0.00000 -0.00025 -0.00025 3.58598 R15 2.07193 0.00003 0.00000 -0.00002 -0.00002 2.07191 R16 2.07151 0.00002 0.00000 0.00002 0.00002 2.07154 R17 2.07104 0.00000 0.00000 0.00006 0.00006 2.07110 R18 2.07238 -0.00002 0.00000 -0.00012 -0.00012 2.07226 R19 2.07221 0.00002 0.00000 0.00006 0.00006 2.07227 R20 2.06928 0.00003 0.00000 0.00017 0.00017 2.06946 R21 2.66212 0.00003 0.00000 0.00001 0.00001 2.66213 R22 2.65770 0.00002 0.00000 -0.00001 -0.00001 2.65769 R23 2.63638 0.00000 0.00000 -0.00006 -0.00006 2.63632 R24 2.05808 0.00001 0.00000 0.00000 0.00000 2.05808 R25 2.63927 -0.00002 0.00000 -0.00001 -0.00001 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63635 0.00000 0.00000 -0.00001 -0.00001 2.63634 R28 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63993 0.00000 0.00000 -0.00002 -0.00002 2.63991 R30 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05477 R31 2.05515 0.00000 0.00000 -0.00002 -0.00002 2.05513 R32 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R33 2.07678 -0.00004 0.00000 -0.00009 -0.00009 2.07669 R34 2.07059 -0.00003 0.00000 -0.00004 -0.00004 2.07055 A1 2.17759 0.00004 0.00000 0.00173 0.00173 2.17933 A2 2.08222 -0.00008 0.00000 -0.00268 -0.00268 2.07954 A3 2.02264 0.00004 0.00000 0.00101 0.00101 2.02365 A4 2.22515 -0.00036 0.00000 -0.00477 -0.00511 2.22004 A5 2.04977 0.00016 0.00000 0.00172 0.00137 2.05114 A6 2.00808 0.00021 0.00000 0.00215 0.00181 2.00989 A7 1.89776 0.00017 0.00000 0.00056 0.00026 1.89802 A8 1.93408 -0.00015 0.00000 -0.00658 -0.00663 1.92744 A9 1.96857 -0.00033 0.00000 -0.00175 -0.00176 1.96681 A10 1.87994 -0.00047 0.00000 -0.02649 -0.02659 1.85335 A11 1.84880 0.00015 0.00000 0.02816 0.02822 1.87702 A12 1.93036 0.00063 0.00000 0.00614 0.00618 1.93653 A13 1.93615 0.00034 0.00000 0.00072 0.00072 1.93687 A14 1.94921 -0.00006 0.00000 -0.00070 -0.00070 1.94852 A15 1.94480 -0.00056 0.00000 -0.00019 -0.00019 1.94460 A16 1.88085 -0.00007 0.00000 0.00064 0.00064 1.88149 A17 1.87034 0.00011 0.00000 0.00000 0.00000 1.87034 A18 1.87905 0.00025 0.00000 -0.00044 -0.00044 1.87861 A19 1.91476 0.00028 0.00000 0.00046 0.00045 1.91521 A20 1.95231 -0.00033 0.00000 -0.00831 -0.00831 1.94400 A21 1.88473 0.00004 0.00000 0.00346 0.00346 1.88819 A22 1.90520 0.00002 0.00000 0.00120 0.00119 1.90639 A23 1.92275 -0.00014 0.00000 -0.00001 -0.00001 1.92274 A24 1.88383 0.00012 0.00000 0.00328 0.00329 1.88712 A25 1.94357 0.00018 0.00000 -0.00002 -0.00002 1.94355 A26 1.92005 -0.00005 0.00000 0.00002 0.00002 1.92008 A27 1.96271 -0.00004 0.00000 0.00028 0.00028 1.96300 A28 1.87676 -0.00006 0.00000 -0.00028 -0.00028 1.87648 A29 1.87981 -0.00006 0.00000 -0.00010 -0.00010 1.87971 A30 1.87758 0.00002 0.00000 0.00007 0.00007 1.87765 A31 1.91625 -0.00007 0.00000 0.00252 0.00252 1.91877 A32 1.95486 0.00008 0.00000 -0.00087 -0.00088 1.95399 A33 1.95060 -0.00008 0.00000 -0.00221 -0.00221 1.94838 A34 1.87356 -0.00001 0.00000 0.00026 0.00026 1.87382 A35 1.88197 0.00010 0.00000 0.00100 0.00100 1.88297 A36 1.88348 -0.00002 0.00000 -0.00058 -0.00058 1.88290 A37 2.10116 0.00006 0.00000 -0.00005 -0.00005 2.10111 A38 2.13598 -0.00002 0.00000 0.00004 0.00004 2.13602 A39 2.04604 -0.00004 0.00000 0.00001 0.00001 2.04605 A40 2.12271 0.00002 0.00000 -0.00001 -0.00001 2.12269 A41 2.09169 0.00002 0.00000 0.00003 0.00003 2.09173 A42 2.06878 -0.00004 0.00000 -0.00002 -0.00002 2.06876 A43 2.09365 0.00000 0.00000 0.00001 0.00001 2.09366 A44 2.09403 0.00000 0.00000 0.00004 0.00004 2.09408 A45 2.09550 0.00000 0.00000 -0.00005 -0.00005 2.09545 A46 2.08752 0.00000 0.00000 0.00000 0.00000 2.08753 A47 2.09743 0.00000 0.00000 -0.00001 -0.00001 2.09742 A48 2.09823 0.00000 0.00000 0.00001 0.00001 2.09824 A49 2.09508 0.00001 0.00000 0.00000 0.00000 2.09508 A50 2.09554 0.00000 0.00000 -0.00003 -0.00003 2.09551 A51 2.09256 0.00000 0.00000 0.00004 0.00004 2.09260 A52 2.12137 0.00001 0.00000 -0.00001 -0.00001 2.12135 A53 2.09014 0.00000 0.00000 -0.00004 -0.00004 2.09010 A54 2.07167 -0.00001 0.00000 0.00006 0.00006 2.07173 A55 1.94533 0.00014 0.00000 0.00020 0.00020 1.94554 A56 1.94594 -0.00012 0.00000 0.00006 0.00006 1.94601 A57 1.94476 0.00001 0.00000 0.00004 0.00004 1.94480 A58 1.85784 0.00000 0.00000 0.00001 0.00001 1.85785 A59 1.88312 -0.00005 0.00000 -0.00019 -0.00019 1.88293 A60 1.88300 0.00002 0.00000 -0.00015 -0.00015 1.88285 D1 3.14086 -0.00019 0.00000 0.02852 0.02851 -3.11381 D2 -0.02326 0.00042 0.00000 -0.02272 -0.02271 -0.04596 D3 0.04205 -0.00036 0.00000 0.02654 0.02653 0.06858 D4 -3.12207 0.00025 0.00000 -0.02470 -0.02468 3.13643 D5 2.14197 -0.00007 0.00000 -0.00098 -0.00098 2.14100 D6 -2.06778 -0.00006 0.00000 -0.00078 -0.00078 -2.06856 D7 0.03723 -0.00011 0.00000 -0.00090 -0.00090 0.03633 D8 -1.04109 0.00009 0.00000 0.00086 0.00086 -1.04023 D9 1.03235 0.00010 0.00000 0.00105 0.00105 1.03340 D10 3.13736 0.00005 0.00000 0.00094 0.00094 3.13829 D11 -0.87267 0.00138 0.00000 0.00000 0.00000 -0.87267 D12 -2.93572 0.00194 0.00000 0.03588 0.03592 -2.89981 D13 1.17255 0.00148 0.00000 0.03418 0.03420 1.20675 D14 2.29099 0.00078 0.00000 0.05020 0.05018 2.34117 D15 0.22794 0.00134 0.00000 0.08608 0.08610 0.31403 D16 -1.94698 0.00088 0.00000 0.08438 0.08438 -1.86260 D17 1.00350 -0.00007 0.00000 -0.00410 -0.00403 0.99948 D18 3.10210 0.00004 0.00000 -0.00328 -0.00320 3.09890 D19 -1.07885 -0.00007 0.00000 -0.00446 -0.00438 -1.08322 D20 -1.07036 0.00010 0.00000 0.01515 0.01503 -1.05533 D21 1.02824 0.00020 0.00000 0.01598 0.01586 1.04409 D22 3.13048 0.00010 0.00000 0.01480 0.01468 -3.13803 D23 -3.08324 -0.00015 0.00000 -0.00669 -0.00665 -3.08989 D24 -0.98465 -0.00004 0.00000 -0.00586 -0.00582 -0.99047 D25 1.11759 -0.00015 0.00000 -0.00704 -0.00700 1.11059 D26 1.07228 -0.00005 0.00000 -0.01924 -0.01925 1.05302 D27 -1.04459 -0.00005 0.00000 -0.01556 -0.01559 -1.06018 D28 -3.11501 -0.00003 0.00000 -0.01689 -0.01691 -3.13193 D29 -3.13695 0.00007 0.00000 -0.00160 -0.00162 -3.13857 D30 1.02937 0.00007 0.00000 0.00207 0.00205 1.03141 D31 -1.04106 0.00010 0.00000 0.00074 0.00072 -1.04034 D32 -1.10467 -0.00008 0.00000 -0.01399 -0.01395 -1.11862 D33 3.06165 -0.00008 0.00000 -0.01032 -0.01029 3.05136 D34 0.99122 -0.00006 0.00000 -0.01165 -0.01161 0.97961 D35 -3.11699 0.00012 0.00000 -0.00142 -0.00142 -3.11841 D36 -1.03797 0.00013 0.00000 -0.00177 -0.00176 -1.03974 D37 1.05444 0.00010 0.00000 -0.00147 -0.00147 1.05297 D38 -0.97202 -0.00009 0.00000 -0.01067 -0.01068 -0.98269 D39 1.10700 -0.00008 0.00000 -0.01102 -0.01102 1.09598 D40 -3.08377 -0.00012 0.00000 -0.01073 -0.01073 -3.09450 D41 1.09362 -0.00001 0.00000 -0.00594 -0.00594 1.08768 D42 -3.11055 -0.00001 0.00000 -0.00629 -0.00629 -3.11684 D43 -1.01813 -0.00004 0.00000 -0.00600 -0.00600 -1.02413 D44 -3.05965 0.00007 0.00000 -0.02128 -0.02127 -3.08092 D45 -0.97994 0.00006 0.00000 -0.01984 -0.01984 -0.99977 D46 1.13603 0.00004 0.00000 -0.02279 -0.02278 1.11325 D47 1.10116 -0.00009 0.00000 -0.01724 -0.01724 1.08392 D48 -3.10232 -0.00009 0.00000 -0.01580 -0.01580 -3.11812 D49 -0.98635 -0.00011 0.00000 -0.01875 -0.01875 -1.00510 D50 -0.98868 0.00000 0.00000 -0.01984 -0.01984 -1.00853 D51 1.09102 -0.00001 0.00000 -0.01840 -0.01841 1.07262 D52 -3.07619 -0.00003 0.00000 -0.02135 -0.02135 -3.09754 D53 1.05193 -0.00019 0.00000 0.00770 0.00770 1.05963 D54 -2.09474 -0.00018 0.00000 0.00918 0.00918 -2.08556 D55 -3.14040 0.00010 0.00000 0.01036 0.01036 -3.13003 D56 -0.00388 0.00010 0.00000 0.01184 0.01184 0.00796 D57 -1.06168 0.00012 0.00000 0.01379 0.01379 -1.04789 D58 2.07484 0.00012 0.00000 0.01526 0.01526 2.09010 D59 3.13647 0.00001 0.00000 0.00129 0.00129 3.13776 D60 -0.00453 0.00001 0.00000 0.00157 0.00157 -0.00296 D61 -0.00030 0.00000 0.00000 -0.00011 -0.00011 -0.00041 D62 -3.14130 0.00001 0.00000 0.00017 0.00017 -3.14113 D63 -3.13475 -0.00001 0.00000 -0.00137 -0.00137 -3.13612 D64 0.00549 -0.00001 0.00000 -0.00147 -0.00147 0.00403 D65 0.00191 0.00000 0.00000 0.00006 0.00006 0.00198 D66 -3.14103 0.00000 0.00000 -0.00004 -0.00004 -3.14106 D67 -0.00116 0.00000 0.00000 0.00008 0.00008 -0.00108 D68 3.14111 0.00000 0.00000 0.00016 0.00016 3.14127 D69 3.13985 -0.00001 0.00000 -0.00020 -0.00020 3.13965 D70 -0.00106 0.00000 0.00000 -0.00012 -0.00012 -0.00118 D71 0.00105 0.00000 0.00000 0.00000 0.00000 0.00104 D72 -3.14088 0.00000 0.00000 0.00009 0.00009 -3.14079 D73 -3.14123 0.00000 0.00000 -0.00008 -0.00008 -3.14131 D74 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D75 0.00053 0.00000 0.00000 -0.00005 -0.00005 0.00049 D76 3.14142 0.00000 0.00000 0.00013 0.00013 3.14155 D77 -3.14073 0.00000 0.00000 -0.00014 -0.00014 -3.14086 D78 0.00016 0.00000 0.00000 0.00004 0.00004 0.00020 D79 -0.00206 0.00000 0.00000 0.00001 0.00001 -0.00205 D80 3.14087 0.00000 0.00000 0.00011 0.00011 3.14098 D81 3.14024 0.00000 0.00000 -0.00016 -0.00016 3.14008 D82 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00008 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.122049 0.001800 NO RMS Displacement 0.028572 0.001200 NO Predicted change in Energy=-1.924863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119133 0.734825 0.132711 2 6 0 0.354613 -0.134552 1.034043 3 6 0 1.506034 0.078702 1.994952 4 1 0 2.372070 0.458442 1.430852 5 6 0 1.950330 -1.267467 2.612318 6 1 0 2.232848 -1.984101 1.830388 7 1 0 2.810339 -1.142087 3.277932 8 1 0 1.142470 -1.726709 3.195857 9 14 0 1.098961 1.364072 3.367391 10 6 0 -0.383535 0.767692 4.382197 11 1 0 -0.653590 1.493036 5.158765 12 1 0 -1.256639 0.640408 3.731683 13 1 0 -0.194798 -0.193016 4.874736 14 6 0 0.705701 3.063242 2.627649 15 1 0 0.538365 3.791030 3.430670 16 1 0 1.528525 3.441613 2.009323 17 1 0 -0.195844 3.034378 2.006645 18 6 0 2.624494 1.544036 4.481540 19 6 0 3.848864 1.990460 3.946586 20 6 0 4.985103 2.136432 4.742769 21 6 0 4.924566 1.838284 6.105869 22 6 0 3.724474 1.394225 6.661631 23 6 0 2.592214 1.249275 5.856312 24 1 0 1.668244 0.901025 6.312077 25 1 0 3.668985 1.159948 7.721979 26 1 0 5.807626 1.951487 6.729682 27 1 0 5.916712 2.482827 4.301848 28 1 0 3.921740 2.231251 2.886951 29 6 0 -1.290168 0.479694 -0.774139 30 1 0 -2.072904 1.239877 -0.643850 31 1 0 -0.995329 0.514859 -1.832201 32 1 0 -1.738705 -0.501409 -0.582346 33 1 0 0.386376 1.693158 0.001712 34 1 0 -0.175133 -1.084309 1.146881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338899 0.000000 3 C 2.557265 1.514791 0.000000 4 H 2.822703 2.139914 1.101104 0.000000 5 C 3.800040 2.514112 1.546192 2.133656 0.000000 6 H 3.975737 2.753682 2.193284 2.478917 1.097632 7 H 4.690098 3.475738 2.199448 2.483037 1.094704 8 H 4.127185 2.798057 2.198604 3.066276 1.097297 9 Si 3.513240 2.871314 1.923922 2.488203 2.867047 10 C 4.257831 3.545285 3.121558 4.049621 3.566689 11 H 5.110943 4.547400 4.083385 4.911449 4.570029 12 H 3.775637 3.236350 3.311210 4.300519 3.895845 13 H 4.832537 3.880232 3.355566 4.344369 3.297659 14 C 3.510924 3.590088 3.154096 3.315734 4.506037 15 H 4.544142 4.603019 4.096225 4.297428 5.315236 16 H 3.682818 3.888213 3.363018 3.153650 4.766231 17 H 2.967398 3.360220 3.410652 3.682549 4.845490 18 C 5.205249 4.455923 3.095364 3.247911 3.442823 19 C 5.645110 5.020794 3.598965 3.294984 3.999849 20 C 7.019286 6.352438 4.887605 4.540087 5.033408 21 C 7.895261 7.106333 5.628688 5.502271 5.540457 22 C 7.604927 6.735196 5.331977 5.483223 5.160341 23 C 6.354185 5.493279 4.178533 4.500953 4.155659 24 H 6.434819 5.536758 4.397738 4.951525 4.297690 25 H 8.492794 7.575572 6.216614 6.461608 5.912255 26 H 8.951356 8.156422 6.665485 6.489208 6.495620 27 H 7.541130 6.961765 5.527719 4.990515 5.714141 28 H 5.114077 4.664192 3.356303 2.768493 4.025283 29 C 1.502927 2.520342 3.955680 4.274859 5.002148 30 H 2.162255 3.255337 4.595694 4.967175 5.751158 31 H 2.162634 3.234105 4.592837 4.689358 5.622041 32 H 2.159304 2.670071 4.184175 4.676832 4.939808 33 H 1.091377 2.099343 2.798769 2.740428 4.245765 34 H 2.083489 1.093345 2.213174 2.991482 2.588174 6 7 8 9 10 6 H 0.000000 7 H 1.771403 0.000000 8 H 1.766262 1.769268 0.000000 9 Si 3.854652 3.036058 3.095843 0.000000 10 C 4.574883 3.881686 3.155651 1.892960 0.000000 11 H 5.612495 4.741330 4.176793 2.509400 1.096408 12 H 4.762299 4.463573 3.412634 2.491034 1.096212 13 H 4.285967 3.532898 2.638018 2.523970 1.095981 14 C 5.333243 4.747332 4.843270 1.894479 3.087787 15 H 6.227706 5.433308 5.555676 2.491666 3.300891 16 H 5.474164 4.925720 5.316809 2.518939 4.054179 17 H 5.578060 5.300581 5.086577 2.513578 3.288821 18 C 4.430546 2.949316 3.814073 1.897621 3.108186 19 C 4.784030 3.367266 4.658918 2.879200 4.426977 20 C 5.747666 4.198099 5.664153 4.194080 5.552094 21 C 6.335275 4.620584 5.956643 4.728572 5.682706 22 C 6.081031 4.326423 5.330907 4.212629 4.739631 23 C 5.176092 3.523384 4.246912 2.904774 3.355596 24 H 5.359875 3.832065 4.110018 3.034744 2.819931 25 H 6.830694 5.078011 5.933115 5.060546 5.266016 26 H 7.229867 5.519829 6.912361 5.815633 6.726257 27 H 6.295429 4.882414 6.460403 5.033443 6.530028 28 H 4.662390 3.573162 4.846155 2.991806 4.786770 29 C 5.026479 5.988623 5.152360 4.862338 5.243351 30 H 5.920760 6.700760 5.820877 5.115292 5.323352 31 H 5.484569 6.583467 5.905606 5.669478 6.249557 32 H 4.877796 6.000501 4.906867 5.208914 5.300357 33 H 4.502861 4.964658 4.740225 3.455991 4.542896 34 H 2.659921 3.668482 2.519337 3.542393 3.733713 11 12 13 14 15 11 H 0.000000 12 H 1.768391 0.000000 13 H 1.770292 1.768805 0.000000 14 C 3.274105 3.307536 4.057525 0.000000 15 H 3.112530 3.638554 4.300637 1.096595 0.000000 16 H 4.298554 4.309340 4.938721 1.096600 1.767127 17 H 3.538520 3.135624 4.317640 1.095108 1.771845 18 C 3.347696 4.054876 3.334720 3.070288 3.241179 19 C 4.689232 5.285355 4.688308 3.573504 3.803633 20 C 5.690508 6.497671 5.681120 4.862715 4.922680 21 C 5.668512 6.728964 5.643559 5.603335 5.496241 22 C 4.629883 5.827891 4.590536 5.307694 5.131771 23 C 3.328849 4.438292 3.288029 4.156161 4.069711 24 H 2.659233 3.909129 2.594956 4.379119 4.234532 25 H 5.036434 6.360358 4.986594 6.193204 5.927791 26 H 6.665229 7.785292 6.638435 6.640205 6.483248 27 H 6.699468 7.428093 6.696186 5.504041 5.603299 28 H 5.161370 5.482697 5.174384 3.332020 3.765072 29 C 6.052391 4.508812 5.793286 4.714909 5.655873 30 H 5.979037 4.491207 6.002937 4.663476 5.470724 31 H 7.067335 5.571432 6.791535 5.410917 6.386183 32 H 6.173786 4.488538 5.679656 5.383858 6.301935 33 H 5.264672 4.209569 5.257545 2.979034 4.022676 34 H 4.792373 3.290214 3.832975 4.491183 5.430811 16 17 18 19 20 16 H 0.000000 17 H 1.771806 0.000000 18 C 3.303605 4.037392 0.000000 19 C 3.353030 4.605736 1.408741 0.000000 20 C 4.595994 5.927470 2.447785 1.395083 0.000000 21 C 5.557468 6.667300 2.831141 2.417188 1.396638 22 C 5.536963 6.303007 2.446466 2.782524 2.412901 23 C 4.553801 5.077381 1.406387 2.403243 2.784411 24 H 4.998780 5.153908 2.163041 3.396693 3.871759 25 H 6.513218 7.149506 3.426212 3.869845 3.400203 26 H 6.543163 7.715011 3.918226 3.403511 2.158372 27 H 5.042929 6.552520 3.428166 2.155141 1.087335 28 H 2.821823 4.286543 2.167447 1.089090 2.140980 29 C 4.946276 3.931502 6.639244 7.139839 8.518221 30 H 4.985705 3.710621 6.959000 7.530127 8.923842 31 H 5.449132 4.660889 7.350214 7.683618 9.034673 32 H 5.739247 4.645975 6.990299 7.611936 8.973553 33 H 2.896912 2.481452 5.010016 5.257304 6.619850 34 H 4.912253 4.207518 5.085868 5.786632 7.066232 21 22 23 24 25 21 C 0.000000 22 C 1.395092 0.000000 23 C 2.418486 1.396983 0.000000 24 H 3.394792 2.143249 1.087530 0.000000 25 H 2.156023 1.087337 2.155952 2.461266 0.000000 26 H 1.087084 2.157475 3.405107 4.290962 2.486961 27 H 2.157379 3.399933 3.871731 4.959093 4.301114 28 H 3.394336 3.871400 3.398385 4.310364 4.958737 29 C 9.370336 9.015191 7.721918 7.690525 9.861033 30 H 9.740708 9.327565 8.000970 7.905436 10.147057 31 H 9.990474 9.756793 8.516048 8.577471 10.651494 32 H 9.726539 9.269032 7.954751 7.817108 10.048136 33 H 7.607691 7.455654 6.272089 6.487786 8.406090 34 H 7.690256 7.194618 5.939913 5.832567 7.940142 26 27 28 29 30 26 H 0.000000 27 H 2.487689 0.000000 28 H 4.289687 2.458687 0.000000 29 C 10.433225 9.039763 6.605718 0.000000 30 H 10.815642 9.478335 7.027456 1.098877 0.000000 31 H 11.029503 9.448586 7.028084 1.098937 1.760397 32 H 10.790253 9.558579 7.179422 1.095689 1.774134 33 H 8.644204 7.049778 4.594883 2.210258 2.582687 34 H 8.727951 7.732326 5.550239 2.716565 3.494295 31 32 33 34 31 H 0.000000 32 H 1.774133 0.000000 33 H 2.580840 3.110180 0.000000 34 H 3.479223 2.403072 3.056310 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473617 0.3024604 0.2992931 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.8037732918 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.008007 0.002632 -0.003379 Rot= 1.000000 -0.000474 0.000349 -0.000571 Ang= -0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940630693 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002474335 -0.001420345 -0.002608575 2 6 -0.003989954 0.003035601 0.004145502 3 6 0.002731201 -0.005327635 -0.002165394 4 1 -0.001213051 0.003706341 0.000612274 5 6 0.000002473 0.000000311 -0.000026564 6 1 0.000018939 -0.000001222 -0.000003714 7 1 0.000012343 0.000000024 -0.000002832 8 1 0.000002339 -0.000008236 0.000000435 9 14 0.000023057 0.000021918 0.000038006 10 6 0.000005581 -0.000004956 -0.000006774 11 1 0.000000383 -0.000008482 0.000006078 12 1 -0.000006061 -0.000009457 0.000002193 13 1 -0.000002051 -0.000016612 -0.000005639 14 6 0.000001506 0.000009712 0.000000233 15 1 -0.000007441 0.000000489 0.000013899 16 1 -0.000009406 0.000008975 0.000016255 17 1 0.000011996 -0.000006019 0.000002191 18 6 -0.000014024 0.000008389 -0.000021729 19 6 -0.000006717 0.000013317 -0.000014761 20 6 0.000009870 0.000001380 0.000004660 21 6 -0.000005594 0.000004232 0.000002521 22 6 0.000000239 0.000000091 0.000002512 23 6 0.000003416 -0.000010487 0.000001216 24 1 0.000001604 -0.000006323 0.000010777 25 1 -0.000005002 -0.000006493 0.000001589 26 1 -0.000002309 0.000003527 0.000001623 27 1 -0.000008818 0.000010515 -0.000002667 28 1 -0.000002623 0.000003446 0.000014581 29 6 -0.000020130 -0.000016316 0.000004478 30 1 0.000003021 -0.000000150 -0.000000632 31 1 -0.000000398 0.000007965 -0.000003075 32 1 0.000017053 0.000007109 -0.000004890 33 1 -0.000035968 -0.000012780 -0.000038201 34 1 0.000010192 0.000012168 0.000024421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005327635 RMS 0.001054366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003047330 RMS 0.000367122 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-04 DEPred=-1.92D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.0902D+00 5.2700D-01 Trust test= 9.90D-01 RLast= 1.76D-01 DXMaxT set to 6.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00146 0.00162 0.00217 0.00251 Eigenvalues --- 0.00312 0.01048 0.01211 0.01983 0.02033 Eigenvalues --- 0.02058 0.02142 0.02186 0.02434 0.02507 Eigenvalues --- 0.02528 0.02641 0.02737 0.02777 0.03074 Eigenvalues --- 0.03197 0.03542 0.03933 0.03973 0.04428 Eigenvalues --- 0.04803 0.05011 0.05146 0.05292 0.05402 Eigenvalues --- 0.06967 0.07092 0.08478 0.08857 0.11450 Eigenvalues --- 0.11753 0.12105 0.12166 0.12441 0.12981 Eigenvalues --- 0.13099 0.13267 0.13329 0.14046 0.14466 Eigenvalues --- 0.14713 0.14845 0.15150 0.15224 0.15875 Eigenvalues --- 0.15970 0.16055 0.16194 0.16324 0.16728 Eigenvalues --- 0.17050 0.18217 0.18724 0.19291 0.19642 Eigenvalues --- 0.19888 0.20948 0.21638 0.22208 0.22421 Eigenvalues --- 0.27937 0.30953 0.31696 0.32583 0.33445 Eigenvalues --- 0.33663 0.33738 0.33815 0.33919 0.33947 Eigenvalues --- 0.34001 0.34056 0.34143 0.34208 0.34371 Eigenvalues --- 0.34582 0.34848 0.35088 0.35136 0.35148 Eigenvalues --- 0.35309 0.35361 0.35777 0.36638 0.41507 Eigenvalues --- 0.41886 0.46456 0.47059 0.50838 0.67422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76474192D-06 EMin= 3.72409473D-04 Quartic linear search produced a step of 0.01733. Iteration 1 RMS(Cart)= 0.01135168 RMS(Int)= 0.00002925 Iteration 2 RMS(Cart)= 0.00005020 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53015 -0.00001 0.00000 -0.00004 -0.00004 2.53011 R2 2.84012 0.00000 0.00000 0.00005 0.00005 2.84017 R3 2.06240 -0.00002 0.00001 -0.00002 -0.00001 2.06239 R4 2.86254 -0.00002 -0.00005 -0.00008 -0.00013 2.86241 R5 2.06612 -0.00001 0.00000 0.00001 0.00001 2.06613 R6 2.08078 0.00001 -0.00001 0.00003 0.00002 2.08080 R7 2.92188 0.00001 -0.00002 0.00017 0.00015 2.92203 R8 3.63569 0.00005 0.00000 0.00026 0.00026 3.63594 R9 2.07422 0.00001 0.00000 0.00002 0.00001 2.07424 R10 2.06869 0.00001 0.00000 -0.00004 -0.00004 2.06866 R11 2.07359 0.00001 0.00000 0.00006 0.00006 2.07365 R12 3.57718 0.00001 0.00000 0.00000 0.00000 3.57718 R13 3.58005 0.00001 -0.00002 -0.00001 -0.00002 3.58002 R14 3.58598 -0.00002 0.00000 -0.00014 -0.00014 3.58584 R15 2.07191 0.00000 0.00000 0.00001 0.00001 2.07192 R16 2.07154 0.00000 0.00000 -0.00001 -0.00001 2.07153 R17 2.07110 0.00001 0.00000 0.00005 0.00005 2.07116 R18 2.07226 0.00001 0.00000 0.00001 0.00001 2.07227 R19 2.07227 -0.00001 0.00000 -0.00001 -0.00001 2.07227 R20 2.06946 -0.00001 0.00000 -0.00003 -0.00002 2.06943 R21 2.66213 0.00000 0.00000 0.00000 0.00000 2.66214 R22 2.65769 0.00001 0.00000 0.00005 0.00005 2.65773 R23 2.63632 0.00001 0.00000 0.00002 0.00001 2.63634 R24 2.05808 -0.00001 0.00000 -0.00005 -0.00005 2.05803 R25 2.63926 0.00001 0.00000 0.00000 0.00000 2.63926 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63991 -0.00001 0.00000 -0.00002 -0.00002 2.63989 R30 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R31 2.05513 0.00000 0.00000 0.00001 0.00001 2.05514 R32 2.07658 0.00000 0.00000 0.00000 0.00000 2.07657 R33 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R34 2.07055 -0.00001 0.00000 -0.00004 -0.00004 2.07051 A1 2.17933 -0.00003 0.00003 -0.00019 -0.00016 2.17917 A2 2.07954 0.00006 -0.00005 0.00045 0.00041 2.07995 A3 2.02365 -0.00003 0.00002 -0.00027 -0.00025 2.02340 A4 2.22004 0.00018 -0.00009 0.00082 0.00073 2.22076 A5 2.05114 0.00003 0.00002 -0.00033 -0.00031 2.05083 A6 2.00989 -0.00013 0.00003 -0.00050 -0.00047 2.00941 A7 1.89802 0.00000 0.00000 -0.00002 -0.00002 1.89800 A8 1.92744 0.00031 -0.00011 -0.00034 -0.00045 1.92699 A9 1.96681 -0.00026 -0.00003 0.00030 0.00027 1.96708 A10 1.85335 0.00107 -0.00046 0.00013 -0.00033 1.85302 A11 1.87702 -0.00103 0.00049 -0.00030 0.00019 1.87721 A12 1.93653 -0.00005 0.00011 0.00022 0.00032 1.93686 A13 1.93687 0.00001 0.00001 -0.00010 -0.00009 1.93678 A14 1.94852 0.00000 -0.00001 0.00011 0.00010 1.94862 A15 1.94460 0.00000 0.00000 0.00004 0.00004 1.94464 A16 1.88149 -0.00001 0.00001 -0.00002 -0.00001 1.88148 A17 1.87034 0.00000 0.00000 -0.00003 -0.00003 1.87031 A18 1.87861 0.00000 -0.00001 0.00000 -0.00001 1.87860 A19 1.91521 -0.00002 0.00001 -0.00013 -0.00012 1.91509 A20 1.94400 0.00003 -0.00014 -0.00024 -0.00038 1.94362 A21 1.88819 0.00000 0.00006 0.00026 0.00032 1.88851 A22 1.90639 0.00000 0.00002 0.00024 0.00026 1.90665 A23 1.92274 0.00001 0.00000 0.00013 0.00013 1.92287 A24 1.88712 -0.00002 0.00006 -0.00026 -0.00020 1.88692 A25 1.94355 0.00000 0.00000 -0.00008 -0.00008 1.94346 A26 1.92008 0.00001 0.00000 -0.00006 -0.00006 1.92001 A27 1.96300 0.00000 0.00000 0.00021 0.00022 1.96321 A28 1.87648 0.00000 0.00000 0.00019 0.00019 1.87667 A29 1.87971 0.00000 0.00000 -0.00002 -0.00002 1.87969 A30 1.87765 -0.00001 0.00000 -0.00024 -0.00024 1.87741 A31 1.91877 -0.00001 0.00004 0.00009 0.00013 1.91891 A32 1.95399 0.00001 -0.00002 0.00007 0.00006 1.95405 A33 1.94838 0.00000 -0.00004 -0.00003 -0.00006 1.94832 A34 1.87382 0.00000 0.00000 0.00002 0.00003 1.87385 A35 1.88297 0.00001 0.00002 -0.00003 -0.00001 1.88295 A36 1.88290 0.00000 -0.00001 -0.00014 -0.00015 1.88276 A37 2.10111 0.00001 0.00000 -0.00003 -0.00003 2.10107 A38 2.13602 -0.00001 0.00000 0.00008 0.00008 2.13610 A39 2.04605 0.00000 0.00000 -0.00005 -0.00005 2.04601 A40 2.12269 0.00000 0.00000 0.00002 0.00002 2.12272 A41 2.09173 0.00000 0.00000 0.00005 0.00005 2.09178 A42 2.06876 0.00000 0.00000 -0.00007 -0.00007 2.06869 A43 2.09366 0.00000 0.00000 0.00001 0.00001 2.09367 A44 2.09408 -0.00001 0.00000 -0.00004 -0.00004 2.09404 A45 2.09545 0.00001 0.00000 0.00003 0.00003 2.09548 A46 2.08753 0.00000 0.00000 -0.00001 -0.00001 2.08751 A47 2.09742 0.00000 0.00000 0.00002 0.00002 2.09744 A48 2.09824 0.00000 0.00000 0.00000 0.00000 2.09823 A49 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A50 2.09551 0.00001 0.00000 0.00003 0.00003 2.09553 A51 2.09260 -0.00001 0.00000 -0.00003 -0.00003 2.09257 A52 2.12135 0.00000 0.00000 0.00003 0.00003 2.12138 A53 2.09010 0.00001 0.00000 0.00000 0.00000 2.09010 A54 2.07173 -0.00001 0.00000 -0.00003 -0.00003 2.07170 A55 1.94554 0.00000 0.00000 -0.00006 -0.00006 1.94548 A56 1.94601 0.00000 0.00000 0.00002 0.00002 1.94602 A57 1.94480 -0.00001 0.00000 -0.00003 -0.00003 1.94477 A58 1.85785 0.00000 0.00000 -0.00001 -0.00001 1.85784 A59 1.88293 0.00001 0.00000 0.00006 0.00005 1.88298 A60 1.88285 0.00000 0.00000 0.00003 0.00003 1.88288 D1 -3.11381 -0.00078 0.00049 0.00008 0.00058 -3.11324 D2 -0.04596 0.00078 -0.00039 -0.00013 -0.00053 -0.04649 D3 0.06858 -0.00077 0.00046 0.00045 0.00091 0.06949 D4 3.13643 0.00078 -0.00043 0.00023 -0.00020 3.13623 D5 2.14100 0.00000 -0.00002 -0.00074 -0.00075 2.14024 D6 -2.06856 0.00000 -0.00001 -0.00077 -0.00079 -2.06935 D7 0.03633 0.00000 -0.00002 -0.00074 -0.00076 0.03557 D8 -1.04023 0.00000 0.00001 -0.00107 -0.00106 -1.04129 D9 1.03340 0.00000 0.00002 -0.00111 -0.00109 1.03231 D10 3.13829 -0.00001 0.00002 -0.00108 -0.00107 3.13723 D11 -0.87267 0.00305 0.00000 0.00000 0.00000 -0.87267 D12 -2.89981 0.00158 0.00062 0.00005 0.00067 -2.89914 D13 1.20675 0.00160 0.00059 -0.00020 0.00039 1.20714 D14 2.34117 0.00152 0.00087 0.00021 0.00108 2.34225 D15 0.31403 0.00005 0.00149 0.00025 0.00175 0.31578 D16 -1.86260 0.00007 0.00146 0.00001 0.00147 -1.86112 D17 0.99948 0.00031 -0.00007 -0.00031 -0.00037 0.99910 D18 3.09890 0.00031 -0.00006 -0.00033 -0.00038 3.09852 D19 -1.08322 0.00031 -0.00008 -0.00022 -0.00030 -1.08352 D20 -1.05533 -0.00047 0.00026 -0.00018 0.00008 -1.05525 D21 1.04409 -0.00047 0.00027 -0.00020 0.00007 1.04417 D22 -3.13803 -0.00047 0.00025 -0.00010 0.00016 -3.13787 D23 -3.08989 0.00017 -0.00012 -0.00001 -0.00013 -3.09002 D24 -0.99047 0.00016 -0.00010 -0.00003 -0.00013 -0.99060 D25 1.11059 0.00016 -0.00012 0.00007 -0.00005 1.11054 D26 1.05302 0.00033 -0.00033 -0.00631 -0.00664 1.04639 D27 -1.06018 0.00032 -0.00027 -0.00636 -0.00663 -1.06681 D28 -3.13193 0.00032 -0.00029 -0.00607 -0.00636 -3.13828 D29 -3.13857 -0.00051 -0.00003 -0.00635 -0.00638 3.13824 D30 1.03141 -0.00052 0.00004 -0.00641 -0.00637 1.02504 D31 -1.04034 -0.00051 0.00001 -0.00611 -0.00610 -1.04643 D32 -1.11862 0.00015 -0.00024 -0.00625 -0.00649 -1.12511 D33 3.05136 0.00014 -0.00018 -0.00631 -0.00648 3.04488 D34 0.97961 0.00014 -0.00020 -0.00601 -0.00621 0.97340 D35 -3.11841 -0.00002 -0.00002 -0.00430 -0.00433 -3.12274 D36 -1.03974 -0.00001 -0.00003 -0.00416 -0.00419 -1.04393 D37 1.05297 -0.00002 -0.00003 -0.00437 -0.00439 1.04858 D38 -0.98269 0.00001 -0.00018 -0.00453 -0.00471 -0.98741 D39 1.09598 0.00001 -0.00019 -0.00438 -0.00457 1.09140 D40 -3.09450 0.00001 -0.00019 -0.00459 -0.00478 -3.09928 D41 1.08768 0.00000 -0.00010 -0.00462 -0.00472 1.08296 D42 -3.11684 0.00000 -0.00011 -0.00448 -0.00458 -3.12142 D43 -1.02413 0.00000 -0.00010 -0.00468 -0.00479 -1.02892 D44 -3.08092 -0.00001 -0.00037 -0.00380 -0.00417 -3.08508 D45 -0.99977 -0.00001 -0.00034 -0.00366 -0.00400 -1.00378 D46 1.11325 -0.00001 -0.00039 -0.00380 -0.00419 1.10906 D47 1.08392 0.00000 -0.00030 -0.00364 -0.00394 1.07998 D48 -3.11812 0.00000 -0.00027 -0.00350 -0.00378 -3.12190 D49 -1.00510 0.00000 -0.00032 -0.00364 -0.00397 -1.00907 D50 -1.00853 0.00000 -0.00034 -0.00379 -0.00413 -1.01266 D51 1.07262 -0.00001 -0.00032 -0.00365 -0.00397 1.06865 D52 -3.09754 -0.00001 -0.00037 -0.00379 -0.00416 -3.10170 D53 1.05963 0.00002 0.00013 0.01288 0.01301 1.07264 D54 -2.08556 0.00002 0.00016 0.01436 0.01452 -2.07104 D55 -3.13003 -0.00001 0.00018 0.01295 0.01313 -3.11690 D56 0.00796 0.00000 0.00021 0.01444 0.01465 0.02260 D57 -1.04789 -0.00001 0.00024 0.01316 0.01340 -1.03449 D58 2.09010 0.00000 0.00026 0.01465 0.01492 2.10502 D59 3.13776 0.00000 0.00002 0.00149 0.00151 3.13927 D60 -0.00296 0.00000 0.00003 0.00157 0.00159 -0.00137 D61 -0.00041 0.00000 0.00000 0.00008 0.00007 -0.00034 D62 -3.14113 0.00000 0.00000 0.00015 0.00015 -3.14098 D63 -3.13612 0.00000 -0.00002 -0.00145 -0.00147 -3.13759 D64 0.00403 0.00000 -0.00003 -0.00155 -0.00157 0.00245 D65 0.00198 0.00000 0.00000 -0.00001 0.00000 0.00197 D66 -3.14106 0.00000 0.00000 -0.00010 -0.00010 -3.14117 D67 -0.00108 0.00000 0.00000 -0.00012 -0.00012 -0.00120 D68 3.14127 0.00000 0.00000 0.00008 0.00008 3.14136 D69 3.13965 0.00000 0.00000 -0.00019 -0.00019 3.13946 D70 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D71 0.00104 0.00000 0.00000 0.00008 0.00008 0.00113 D72 -3.14079 0.00000 0.00000 0.00011 0.00011 -3.14068 D73 -3.14131 0.00000 0.00000 -0.00011 -0.00011 -3.14142 D74 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D75 0.00049 0.00000 0.00000 -0.00001 -0.00001 0.00047 D76 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14157 D77 -3.14086 0.00000 0.00000 -0.00004 -0.00004 -3.14091 D78 0.00020 0.00000 0.00000 0.00004 0.00004 0.00024 D79 -0.00205 0.00000 0.00000 -0.00003 -0.00002 -0.00207 D80 3.14098 0.00000 0.00000 0.00007 0.00007 3.14105 D81 3.14008 0.00000 0.00000 -0.00010 -0.00011 3.13997 D82 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.053939 0.001800 NO RMS Displacement 0.011350 0.001200 NO Predicted change in Energy=-9.756706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124121 0.729319 0.133330 2 6 0 0.353416 -0.136371 1.036179 3 6 0 1.506619 0.080938 1.993931 4 1 0 2.370903 0.460318 1.426890 5 6 0 1.954207 -1.263530 2.612823 6 1 0 2.235595 -1.981283 1.831501 7 1 0 2.815752 -1.135881 3.275983 8 1 0 1.148399 -1.722718 3.199297 9 14 0 1.101073 1.368933 3.364553 10 6 0 -0.385419 0.778169 4.376796 11 1 0 -0.651903 1.503037 5.155048 12 1 0 -1.258688 0.657327 3.725287 13 1 0 -0.202606 -0.184905 4.867006 14 6 0 0.715029 3.068480 2.621913 15 1 0 0.544252 3.796966 3.423582 16 1 0 1.541975 3.445188 2.008095 17 1 0 -0.182922 3.040847 1.995689 18 6 0 2.624808 1.545560 4.481563 19 6 0 3.847459 2.002768 3.951808 20 6 0 4.982894 2.144906 4.749844 21 6 0 4.923233 1.832045 6.109680 22 6 0 3.724842 1.377114 6.660299 23 6 0 2.593424 1.236036 5.853132 24 1 0 1.670780 0.879182 6.304919 25 1 0 3.669984 1.131405 7.718095 26 1 0 5.805627 1.942308 6.734957 27 1 0 5.913125 2.499945 4.312913 28 1 0 3.919648 2.255291 2.894887 29 6 0 -1.297407 0.469290 -0.769252 30 1 0 -2.081219 1.228314 -0.638698 31 1 0 -1.005871 0.502065 -1.828304 32 1 0 -1.743372 -0.512141 -0.573304 33 1 0 0.379534 1.687903 -0.002820 34 1 0 -0.175175 -1.086196 1.153795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338879 0.000000 3 C 2.557645 1.514724 0.000000 4 H 2.823261 2.139847 1.101113 0.000000 5 C 3.799839 2.513727 1.546272 2.133477 0.000000 6 H 3.974846 2.752968 2.193295 2.478595 1.097639 7 H 4.690212 3.475462 2.199576 2.482918 1.094685 8 H 4.126978 2.797780 2.198728 3.066201 1.097330 9 Si 3.514400 2.871630 1.924059 2.488490 2.867542 10 C 4.251785 3.541467 3.121537 4.049727 3.571273 11 H 5.108311 4.545702 4.083411 4.911596 4.572593 12 H 3.767570 3.234214 3.313117 4.300625 3.905120 13 H 4.821790 3.871273 3.353608 4.344382 3.301002 14 C 3.516944 3.593938 3.153789 3.312478 4.505769 15 H 4.547850 4.605134 4.096208 4.296121 5.315443 16 H 3.696831 3.896775 3.364466 3.151884 4.765255 17 H 2.969006 3.361998 3.408169 3.674872 4.845187 18 C 5.208645 4.456320 3.095768 3.251652 3.439896 19 C 5.654723 5.028434 3.606417 3.306748 4.005745 20 C 7.028349 6.358271 4.892802 4.549985 5.035598 21 C 7.899908 7.106215 5.628411 5.506772 5.534050 22 C 7.604964 6.729627 5.326873 5.482904 5.146865 23 C 6.352790 5.486727 4.172389 4.499208 4.141985 24 H 6.429047 5.525072 4.387341 4.945784 4.278215 25 H 8.490321 7.566695 6.208839 6.458887 5.894354 26 H 8.956268 8.156199 6.665095 6.493782 6.488670 27 H 7.553302 6.971192 5.535934 5.003653 5.720760 28 H 5.129021 4.678980 3.370793 2.788469 4.040375 29 C 1.502954 2.520243 3.955826 4.275467 5.001408 30 H 2.162235 3.255001 4.595628 4.967682 5.750334 31 H 2.162669 3.234274 4.593412 4.690484 5.621654 32 H 2.159290 2.669862 4.183884 4.676934 4.938429 33 H 1.091370 2.099565 2.799941 2.741639 4.246426 34 H 2.083278 1.093348 2.212795 2.991454 2.587368 6 7 8 9 10 6 H 0.000000 7 H 1.771388 0.000000 8 H 1.766272 1.769272 0.000000 9 Si 3.855040 3.036784 3.096426 0.000000 10 C 4.578517 3.888814 3.161256 1.892961 0.000000 11 H 5.614632 4.745461 4.179898 2.509339 1.096413 12 H 4.770608 4.474207 3.425689 2.490981 1.096205 13 H 4.287900 3.542061 2.640329 2.524155 1.096009 14 C 5.332634 4.745260 4.845283 1.894467 3.088062 15 H 6.227642 5.432723 5.557177 2.491763 3.299401 16 H 5.473471 4.921000 5.318000 2.518970 4.054453 17 H 5.576555 5.298703 5.090446 2.513509 3.290956 18 C 4.428650 2.946186 3.808626 1.897545 3.108269 19 C 4.792335 3.372281 4.661593 2.879106 4.426909 20 C 5.752375 4.199088 5.662691 4.194008 5.552110 21 C 6.329904 4.613014 5.946094 4.728541 5.682898 22 C 6.067453 4.312214 5.312773 4.212621 4.739975 23 C 5.162626 3.509575 4.229086 2.904789 3.355997 24 H 5.339733 3.813908 4.085052 3.034827 2.820606 25 H 6.811629 5.059907 5.909648 5.060538 5.266436 26 H 7.223821 5.511725 6.900948 5.815601 6.726455 27 H 6.305794 4.887553 6.463253 5.033331 6.529951 28 H 4.681388 3.586624 4.857679 2.991752 4.786601 29 C 5.025069 5.988203 5.151334 4.863169 5.235355 30 H 5.919314 6.700334 5.819728 5.115934 5.313526 31 H 5.483456 6.583420 5.904855 5.670665 6.242153 32 H 4.875823 5.999306 4.905136 5.209225 5.292677 33 H 4.502512 4.965829 4.740996 3.458549 4.538040 34 H 2.659375 3.667669 2.518152 3.541739 3.729316 11 12 13 14 15 11 H 0.000000 12 H 1.768511 0.000000 13 H 1.770306 1.768668 0.000000 14 C 3.276566 3.305549 4.057956 0.000000 15 H 3.113017 3.633037 4.300764 1.096599 0.000000 16 H 4.299810 4.308670 4.939080 1.096596 1.767145 17 H 3.544905 3.135275 4.318602 1.095096 1.771829 18 C 3.345478 4.054930 3.337266 3.069990 3.242972 19 C 4.684205 5.285288 4.693243 3.566018 3.795965 20 C 5.685695 6.497689 5.686050 4.857546 4.918314 21 C 5.665837 6.729149 5.646817 5.603773 5.500137 22 C 4.630068 5.828204 4.591367 5.313027 5.142779 23 C 3.330279 4.438626 3.287750 4.162571 4.081689 24 H 2.665756 3.909668 2.590260 4.389877 4.252603 25 H 5.038455 6.360745 4.985813 6.201217 5.942916 26 H 6.662490 7.785489 6.641772 6.640752 6.487452 27 H 6.693476 7.428019 6.702060 5.495718 5.594459 28 H 5.154929 5.482538 5.180424 3.317435 3.748277 29 C 6.048358 4.498638 5.778751 4.722890 5.660830 30 H 5.973769 4.477382 5.986581 4.672986 5.476604 31 H 7.063600 5.561511 6.778226 5.417787 6.390741 32 H 6.169787 4.481123 5.663746 5.392031 6.306880 33 H 5.263234 4.200552 5.249905 2.984589 4.026849 34 H 4.789720 3.290356 3.821128 4.495461 5.432751 16 17 18 19 20 16 H 0.000000 17 H 1.771698 0.000000 18 C 3.301387 4.037177 0.000000 19 C 3.342732 4.598693 1.408743 0.000000 20 C 4.587794 5.922308 2.447808 1.395091 0.000000 21 C 5.555010 6.667754 2.831183 2.417198 1.396637 22 C 5.539390 6.308503 2.446496 2.782517 2.412890 23 C 4.557435 5.083828 1.406411 2.403230 2.784395 24 H 5.006364 5.165121 2.163067 3.396691 3.871746 25 H 6.518137 7.157987 3.426231 3.869843 3.400210 26 H 6.540689 7.715580 3.918266 3.403527 2.158381 27 H 5.031166 6.543997 3.428166 2.155124 1.087332 28 H 2.802782 4.272790 2.167457 1.089064 2.140921 29 C 4.963035 3.936989 6.641776 7.149099 8.527033 30 H 5.004755 3.718710 6.961639 7.538021 8.931866 31 H 5.465478 4.663216 7.354260 7.695234 9.046340 32 H 5.754787 4.653864 6.990480 7.619633 8.979893 33 H 2.912576 2.478074 5.017091 5.269224 6.632314 34 H 4.920556 4.212045 5.083314 5.792423 7.069460 21 22 23 24 25 21 C 0.000000 22 C 1.395093 0.000000 23 C 2.418481 1.396971 0.000000 24 H 3.394777 2.143222 1.087534 0.000000 25 H 2.156044 1.087342 2.155925 2.461199 0.000000 26 H 1.087083 2.157472 3.405097 4.290936 2.486985 27 H 2.157395 3.399935 3.871712 4.959079 4.301145 28 H 3.394292 3.871366 3.398377 4.310384 4.958708 29 C 9.374069 9.013621 7.718966 7.682580 9.856390 30 H 9.745124 9.327800 7.999763 7.900203 10.145034 31 H 9.996735 9.757138 8.514582 8.570648 10.648635 32 H 9.726310 9.262595 7.947516 7.803984 10.037578 33 H 7.617652 7.462227 6.276756 6.489138 8.411259 34 H 7.685746 7.183287 5.928041 5.814150 7.924206 26 27 28 29 30 26 H 0.000000 27 H 2.487733 0.000000 28 H 4.289640 2.458578 0.000000 29 C 10.437243 9.052278 6.620678 0.000000 30 H 10.820486 9.489207 7.039270 1.098874 0.000000 31 H 11.036315 9.464596 7.045784 1.098936 1.760390 32 H 10.789921 9.569208 7.194222 1.095667 1.774148 33 H 8.654758 7.064389 4.609885 2.210106 2.582803 34 H 8.723027 7.740015 5.564577 2.716072 3.493278 31 32 33 34 31 H 0.000000 32 H 1.774133 0.000000 33 H 2.580301 3.110044 0.000000 34 H 3.479302 2.402427 3.056318 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2488770 0.3022058 0.2993223 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7767041173 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000241 0.000935 -0.000304 Rot= 1.000000 -0.000027 0.000033 0.000059 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940631863 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002478300 -0.001396668 -0.002662411 2 6 -0.004068065 0.003041686 0.004227437 3 6 0.002824648 -0.005384225 -0.002200789 4 1 -0.001222195 0.003745360 0.000629626 5 6 -0.000007716 0.000006351 -0.000011956 6 1 0.000009892 0.000002302 -0.000001323 7 1 0.000010628 0.000004185 -0.000002619 8 1 0.000010921 -0.000003708 -0.000002379 9 14 0.000008804 0.000013729 0.000001979 10 6 0.000000788 -0.000010522 -0.000003145 11 1 0.000001362 -0.000011488 0.000002997 12 1 0.000004249 -0.000008421 -0.000002823 13 1 0.000002954 -0.000009202 0.000000633 14 6 0.000000576 -0.000003527 -0.000000828 15 1 -0.000009050 -0.000000924 0.000006358 16 1 -0.000009214 0.000004340 0.000007601 17 1 -0.000007502 -0.000001708 0.000008790 18 6 0.000000217 -0.000006359 -0.000004366 19 6 0.000000449 0.000005830 -0.000000397 20 6 -0.000004568 0.000005413 0.000008666 21 6 -0.000002678 0.000001856 -0.000002586 22 6 0.000000555 0.000002039 0.000005957 23 6 -0.000004243 -0.000000905 -0.000009084 24 1 -0.000001394 -0.000006199 0.000002469 25 1 -0.000002424 -0.000004556 -0.000001404 26 1 -0.000000961 0.000004236 0.000001034 27 1 -0.000005383 0.000009927 -0.000001038 28 1 -0.000004298 0.000008935 0.000009320 29 6 -0.000010378 -0.000007355 0.000005176 30 1 -0.000002339 -0.000000516 -0.000002420 31 1 0.000001217 0.000004678 -0.000000961 32 1 0.000006333 -0.000001347 -0.000003195 33 1 -0.000008301 -0.000004795 -0.000008335 34 1 0.000008818 0.000001559 0.000004017 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384225 RMS 0.001069113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003081611 RMS 0.000370715 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-06 DEPred=-9.76D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 1.0902D+00 1.3075D-01 Trust test= 1.20D+00 RLast= 4.36D-02 DXMaxT set to 6.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00031 0.00153 0.00161 0.00199 0.00251 Eigenvalues --- 0.00311 0.01041 0.01210 0.01983 0.02035 Eigenvalues --- 0.02058 0.02142 0.02186 0.02434 0.02505 Eigenvalues --- 0.02531 0.02641 0.02737 0.02776 0.03075 Eigenvalues --- 0.03214 0.03565 0.03936 0.03986 0.04442 Eigenvalues --- 0.04792 0.05001 0.05147 0.05292 0.05402 Eigenvalues --- 0.06967 0.07091 0.08482 0.08858 0.11486 Eigenvalues --- 0.11765 0.12101 0.12164 0.12435 0.12996 Eigenvalues --- 0.13109 0.13266 0.13284 0.14041 0.14452 Eigenvalues --- 0.14671 0.14836 0.15155 0.15209 0.15874 Eigenvalues --- 0.15971 0.16056 0.16204 0.16329 0.16736 Eigenvalues --- 0.17068 0.18192 0.18727 0.19293 0.19640 Eigenvalues --- 0.19875 0.20608 0.21559 0.22106 0.22370 Eigenvalues --- 0.27939 0.30948 0.31692 0.32591 0.33440 Eigenvalues --- 0.33663 0.33734 0.33815 0.33919 0.33948 Eigenvalues --- 0.34000 0.34054 0.34144 0.34205 0.34368 Eigenvalues --- 0.34589 0.34845 0.35087 0.35136 0.35148 Eigenvalues --- 0.35308 0.35356 0.35771 0.36602 0.41512 Eigenvalues --- 0.41886 0.46464 0.47061 0.50843 0.67449 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.82294872D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30507 -0.30507 Iteration 1 RMS(Cart)= 0.00588633 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53011 0.00001 -0.00001 0.00002 0.00001 2.53013 R2 2.84017 0.00001 0.00002 0.00002 0.00004 2.84021 R3 2.06239 -0.00001 0.00000 -0.00001 -0.00001 2.06238 R4 2.86241 0.00000 -0.00004 -0.00001 -0.00005 2.86236 R5 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R6 2.08080 0.00000 0.00001 0.00000 0.00001 2.08081 R7 2.92203 0.00000 0.00005 -0.00004 0.00000 2.92203 R8 3.63594 0.00001 0.00008 0.00006 0.00014 3.63608 R9 2.07424 0.00000 0.00000 -0.00001 0.00000 2.07424 R10 2.06866 0.00000 -0.00001 0.00001 0.00000 2.06866 R11 2.07365 0.00000 0.00002 0.00000 0.00002 2.07367 R12 3.57718 0.00000 0.00000 0.00001 0.00001 3.57719 R13 3.58002 0.00000 -0.00001 0.00002 0.00001 3.58004 R14 3.58584 -0.00001 -0.00004 -0.00004 -0.00008 3.58576 R15 2.07192 0.00000 0.00000 -0.00001 -0.00001 2.07192 R16 2.07153 0.00000 0.00000 -0.00001 -0.00001 2.07151 R17 2.07116 0.00000 0.00002 0.00001 0.00003 2.07118 R18 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R19 2.07227 0.00000 0.00000 -0.00001 -0.00001 2.07225 R20 2.06943 0.00000 -0.00001 0.00002 0.00001 2.06944 R21 2.66214 0.00000 0.00000 -0.00001 -0.00001 2.66213 R22 2.65773 0.00000 0.00001 -0.00001 0.00000 2.65774 R23 2.63634 0.00000 0.00000 -0.00001 0.00000 2.63634 R24 2.05803 -0.00001 -0.00001 -0.00002 -0.00003 2.05800 R25 2.63926 0.00000 0.00000 -0.00001 -0.00001 2.63925 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63989 0.00000 -0.00001 0.00001 0.00000 2.63989 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05514 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07657 0.00000 0.00000 0.00001 0.00000 2.07658 R33 2.07669 0.00000 0.00000 0.00001 0.00001 2.07669 R34 2.07051 0.00000 -0.00001 0.00000 -0.00001 2.07050 A1 2.17917 -0.00001 -0.00005 -0.00005 -0.00010 2.17907 A2 2.07995 0.00002 0.00012 0.00001 0.00014 2.08008 A3 2.02340 0.00000 -0.00008 0.00003 -0.00004 2.02335 A4 2.22076 0.00007 0.00022 0.00004 0.00026 2.22102 A5 2.05083 0.00008 -0.00010 0.00001 -0.00009 2.05074 A6 2.00941 -0.00005 -0.00014 -0.00005 -0.00020 2.00921 A7 1.89800 0.00001 -0.00001 0.00012 0.00012 1.89812 A8 1.92699 0.00037 -0.00014 0.00007 -0.00007 1.92692 A9 1.96708 -0.00034 0.00008 -0.00022 -0.00014 1.96693 A10 1.85302 0.00107 -0.00010 0.00004 -0.00006 1.85296 A11 1.87721 -0.00103 0.00006 0.00003 0.00009 1.87730 A12 1.93686 -0.00003 0.00010 -0.00002 0.00008 1.93693 A13 1.93678 0.00001 -0.00003 0.00005 0.00003 1.93680 A14 1.94862 0.00000 0.00003 -0.00006 -0.00003 1.94858 A15 1.94464 0.00001 0.00001 0.00008 0.00009 1.94473 A16 1.88148 0.00000 0.00000 -0.00002 -0.00002 1.88146 A17 1.87031 0.00000 -0.00001 -0.00002 -0.00003 1.87028 A18 1.87860 0.00000 0.00000 -0.00003 -0.00003 1.87857 A19 1.91509 -0.00001 -0.00004 -0.00019 -0.00023 1.91486 A20 1.94362 0.00001 -0.00012 -0.00002 -0.00014 1.94348 A21 1.88851 0.00001 0.00010 0.00020 0.00029 1.88880 A22 1.90665 0.00000 0.00008 -0.00006 0.00002 1.90667 A23 1.92287 0.00000 0.00004 -0.00011 -0.00007 1.92280 A24 1.88692 0.00000 -0.00006 0.00019 0.00013 1.88705 A25 1.94346 0.00000 -0.00003 0.00001 -0.00002 1.94344 A26 1.92001 -0.00001 -0.00002 -0.00010 -0.00012 1.91989 A27 1.96321 0.00000 0.00007 0.00008 0.00014 1.96336 A28 1.87667 0.00000 0.00006 0.00009 0.00015 1.87682 A29 1.87969 0.00000 -0.00001 -0.00005 -0.00005 1.87963 A30 1.87741 0.00000 -0.00007 -0.00003 -0.00010 1.87732 A31 1.91891 0.00000 0.00004 0.00005 0.00009 1.91900 A32 1.95405 0.00000 0.00002 0.00019 0.00021 1.95426 A33 1.94832 0.00000 -0.00002 -0.00018 -0.00020 1.94812 A34 1.87385 0.00000 0.00001 0.00002 0.00003 1.87388 A35 1.88295 0.00000 0.00000 -0.00006 -0.00006 1.88289 A36 1.88276 0.00000 -0.00004 -0.00003 -0.00007 1.88269 A37 2.10107 0.00002 -0.00001 0.00015 0.00014 2.10122 A38 2.13610 -0.00002 0.00003 -0.00015 -0.00013 2.13597 A39 2.04601 0.00000 -0.00001 0.00000 -0.00001 2.04600 A40 2.12272 0.00000 0.00001 -0.00001 -0.00001 2.12271 A41 2.09178 0.00000 0.00002 0.00001 0.00003 2.09181 A42 2.06869 0.00000 -0.00002 0.00000 -0.00002 2.06867 A43 2.09367 0.00000 0.00000 0.00002 0.00002 2.09369 A44 2.09404 0.00000 -0.00001 -0.00003 -0.00004 2.09399 A45 2.09548 0.00000 0.00001 0.00001 0.00002 2.09550 A46 2.08751 0.00000 0.00000 0.00000 -0.00001 2.08750 A47 2.09744 0.00000 0.00001 -0.00001 -0.00001 2.09744 A48 2.09823 0.00000 0.00000 0.00001 0.00001 2.09825 A49 2.09509 0.00000 0.00000 -0.00002 -0.00001 2.09507 A50 2.09553 0.00000 0.00001 0.00003 0.00004 2.09557 A51 2.09257 0.00000 -0.00001 -0.00002 -0.00003 2.09254 A52 2.12138 0.00000 0.00001 0.00001 0.00002 2.12140 A53 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A54 2.07170 0.00000 -0.00001 -0.00002 -0.00003 2.07167 A55 1.94548 0.00000 -0.00002 0.00003 0.00001 1.94549 A56 1.94602 0.00000 0.00001 -0.00002 -0.00001 1.94601 A57 1.94477 0.00000 -0.00001 0.00000 -0.00001 1.94476 A58 1.85784 0.00000 0.00000 -0.00002 -0.00002 1.85782 A59 1.88298 0.00000 0.00002 0.00002 0.00003 1.88301 A60 1.88288 0.00000 0.00001 0.00000 0.00001 1.88289 D1 -3.11324 -0.00078 0.00018 0.00023 0.00040 -3.11283 D2 -0.04649 0.00079 -0.00016 0.00001 -0.00015 -0.04664 D3 0.06949 -0.00078 0.00028 0.00025 0.00053 0.07002 D4 3.13623 0.00079 -0.00006 0.00004 -0.00002 3.13621 D5 2.14024 0.00000 -0.00023 0.00016 -0.00007 2.14017 D6 -2.06935 0.00000 -0.00024 0.00014 -0.00010 -2.06945 D7 0.03557 0.00000 -0.00023 0.00012 -0.00011 0.03546 D8 -1.04129 0.00000 -0.00032 0.00014 -0.00019 -1.04147 D9 1.03231 0.00000 -0.00033 0.00011 -0.00022 1.03209 D10 3.13723 0.00000 -0.00033 0.00010 -0.00023 3.13700 D11 -0.87267 0.00308 0.00000 0.00000 0.00000 -0.87267 D12 -2.89914 0.00158 0.00020 -0.00016 0.00004 -2.89910 D13 1.20714 0.00159 0.00012 -0.00002 0.00010 1.20724 D14 2.34225 0.00154 0.00033 0.00021 0.00054 2.34279 D15 0.31578 0.00003 0.00053 0.00005 0.00058 0.31636 D16 -1.86112 0.00004 0.00045 0.00019 0.00064 -1.86049 D17 0.99910 0.00034 -0.00011 -0.00021 -0.00033 0.99878 D18 3.09852 0.00034 -0.00012 -0.00025 -0.00036 3.09816 D19 -1.08352 0.00034 -0.00009 -0.00027 -0.00036 -1.08388 D20 -1.05525 -0.00048 0.00002 -0.00042 -0.00040 -1.05564 D21 1.04417 -0.00049 0.00002 -0.00045 -0.00043 1.04374 D22 -3.13787 -0.00049 0.00005 -0.00048 -0.00043 -3.13830 D23 -3.09002 0.00015 -0.00004 -0.00047 -0.00050 -3.09052 D24 -0.99060 0.00015 -0.00004 -0.00050 -0.00054 -0.99114 D25 1.11054 0.00014 -0.00002 -0.00052 -0.00054 1.11000 D26 1.04639 0.00036 -0.00203 -0.00078 -0.00280 1.04358 D27 -1.06681 0.00036 -0.00202 -0.00056 -0.00258 -1.06939 D28 -3.13828 0.00035 -0.00194 -0.00090 -0.00284 -3.14113 D29 3.13824 -0.00051 -0.00195 -0.00074 -0.00269 3.13555 D30 1.02504 -0.00052 -0.00194 -0.00053 -0.00247 1.02257 D31 -1.04643 -0.00052 -0.00186 -0.00087 -0.00273 -1.04916 D32 -1.12511 0.00015 -0.00198 -0.00069 -0.00267 -1.12778 D33 3.04488 0.00015 -0.00198 -0.00047 -0.00245 3.04243 D34 0.97340 0.00014 -0.00189 -0.00081 -0.00270 0.97070 D35 -3.12274 0.00000 -0.00132 -0.00007 -0.00139 -3.12412 D36 -1.04393 0.00000 -0.00128 -0.00002 -0.00129 -1.04522 D37 1.04858 0.00000 -0.00134 -0.00007 -0.00141 1.04717 D38 -0.98741 0.00000 -0.00144 -0.00026 -0.00169 -0.98910 D39 1.09140 0.00000 -0.00140 -0.00020 -0.00160 1.08980 D40 -3.09928 0.00000 -0.00146 -0.00026 -0.00171 -3.10099 D41 1.08296 0.00000 -0.00144 -0.00013 -0.00157 1.08139 D42 -3.12142 0.00000 -0.00140 -0.00008 -0.00148 -3.12290 D43 -1.02892 0.00000 -0.00146 -0.00013 -0.00159 -1.03051 D44 -3.08508 -0.00001 -0.00127 0.00076 -0.00051 -3.08559 D45 -1.00378 -0.00001 -0.00122 0.00095 -0.00027 -1.00405 D46 1.10906 0.00000 -0.00128 0.00092 -0.00036 1.10870 D47 1.07998 0.00000 -0.00120 0.00106 -0.00015 1.07983 D48 -3.12190 0.00000 -0.00115 0.00124 0.00009 -3.12181 D49 -1.00907 0.00000 -0.00121 0.00121 0.00000 -1.00906 D50 -1.01266 0.00000 -0.00126 0.00111 -0.00015 -1.01281 D51 1.06865 0.00000 -0.00121 0.00129 0.00008 1.06873 D52 -3.10170 0.00001 -0.00127 0.00127 0.00000 -3.10170 D53 1.07264 0.00001 0.00397 0.00366 0.00763 1.08027 D54 -2.07104 0.00001 0.00443 0.00384 0.00827 -2.06276 D55 -3.11690 0.00000 0.00401 0.00349 0.00750 -3.10940 D56 0.02260 0.00000 0.00447 0.00367 0.00814 0.03074 D57 -1.03449 0.00000 0.00409 0.00347 0.00756 -1.02693 D58 2.10502 0.00000 0.00455 0.00365 0.00820 2.11321 D59 3.13927 0.00000 0.00046 0.00028 0.00074 3.14001 D60 -0.00137 0.00000 0.00049 0.00038 0.00087 -0.00050 D61 -0.00034 0.00000 0.00002 0.00010 0.00013 -0.00021 D62 -3.14098 0.00000 0.00005 0.00021 0.00026 -3.14072 D63 -3.13759 0.00000 -0.00045 -0.00028 -0.00073 -3.13832 D64 0.00245 0.00000 -0.00048 -0.00030 -0.00078 0.00167 D65 0.00197 0.00000 0.00000 -0.00010 -0.00010 0.00187 D66 -3.14117 0.00000 -0.00003 -0.00013 -0.00016 -3.14133 D67 -0.00120 0.00000 -0.00004 -0.00001 -0.00005 -0.00124 D68 3.14136 0.00000 0.00002 -0.00001 0.00001 3.14137 D69 3.13946 0.00000 -0.00006 -0.00012 -0.00018 3.13928 D70 -0.00118 0.00000 0.00000 -0.00012 -0.00012 -0.00130 D71 0.00113 0.00000 0.00003 -0.00009 -0.00006 0.00106 D72 -3.14068 0.00000 0.00003 -0.00004 0.00000 -3.14068 D73 -3.14142 0.00000 -0.00003 -0.00009 -0.00012 -3.14155 D74 -0.00004 0.00000 -0.00003 -0.00004 -0.00006 -0.00011 D75 0.00047 0.00000 0.00000 0.00009 0.00009 0.00056 D76 -3.14157 0.00000 0.00002 0.00006 0.00008 -3.14149 D77 -3.14091 0.00000 -0.00001 0.00004 0.00003 -3.14088 D78 0.00024 0.00000 0.00001 0.00001 0.00003 0.00026 D79 -0.00207 0.00000 -0.00001 0.00000 0.00000 -0.00207 D80 3.14105 0.00000 0.00002 0.00003 0.00005 3.14111 D81 3.13997 0.00000 -0.00003 0.00003 0.00000 3.13997 D82 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.029148 0.001800 NO RMS Displacement 0.005886 0.001200 NO Predicted change in Energy=-1.464044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126207 0.726735 0.133748 2 6 0 0.352757 -0.137414 1.037325 3 6 0 1.506991 0.081400 1.993449 4 1 0 2.370628 0.460177 1.425015 5 6 0 1.955499 -1.262205 2.613554 6 1 0 2.235804 -1.981042 1.832841 7 1 0 2.818004 -1.133590 3.275278 8 1 0 1.150602 -1.720672 3.201858 9 14 0 1.102444 1.371133 3.362833 10 6 0 -0.385897 0.783243 4.374046 11 1 0 -0.651112 1.508344 5.152510 12 1 0 -1.259006 0.664647 3.721922 13 1 0 -0.205665 -0.180500 4.863927 14 6 0 0.719508 3.070585 2.618350 15 1 0 0.548742 3.800023 3.419156 16 1 0 1.547448 3.445784 2.004959 17 1 0 -0.177859 3.043443 1.991259 18 6 0 2.625217 1.546373 4.481297 19 6 0 3.846770 2.009993 3.954601 20 6 0 4.981618 2.150389 4.753777 21 6 0 4.922460 1.829317 6.111715 22 6 0 3.725121 1.368038 6.659329 23 6 0 2.594298 1.228738 5.851023 24 1 0 1.672465 0.866880 6.300487 25 1 0 3.670587 1.115981 7.715646 26 1 0 5.804417 1.938204 6.737854 27 1 0 5.910986 2.510523 4.319182 28 1 0 3.918541 2.269131 2.899272 29 6 0 -1.300849 0.464968 -0.766598 30 1 0 -2.084618 1.224053 -0.636110 31 1 0 -1.010947 0.496069 -1.826152 32 1 0 -1.746279 -0.516235 -0.568345 33 1 0 0.377126 1.685117 -0.004937 34 1 0 -0.175722 -1.087001 1.157343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338885 0.000000 3 C 2.557788 1.514697 0.000000 4 H 2.823580 2.139911 1.101116 0.000000 5 C 3.799844 2.513649 1.546274 2.133437 0.000000 6 H 3.974679 2.752758 2.193315 2.478720 1.097639 7 H 4.690245 3.475376 2.199555 2.482683 1.094685 8 H 4.127147 2.797940 2.198803 3.066226 1.097340 9 Si 3.514516 2.871538 1.924132 2.488628 2.867680 10 C 4.248619 3.539340 3.121355 4.049641 3.572860 11 H 5.106311 4.544339 4.083289 4.911597 4.573473 12 H 3.763254 3.232359 3.313388 4.300213 3.908233 13 H 4.817051 3.867373 3.352824 4.344406 3.302256 14 C 3.518822 3.595191 3.153705 3.311264 4.505637 15 H 4.549128 4.605968 4.096223 4.295398 5.315460 16 H 3.700780 3.899090 3.364646 3.150842 4.764666 17 H 2.969874 3.362945 3.407701 3.672694 4.845314 18 C 5.209925 4.456473 3.096121 3.253536 3.438764 19 C 5.659524 5.032890 3.611115 3.313568 4.010310 20 C 7.032875 6.361793 4.896240 4.555738 5.038229 21 C 7.901950 7.106310 5.628567 5.509224 5.531501 22 C 7.604420 6.726526 5.324094 5.482418 5.139848 23 C 6.351409 5.482934 4.168873 4.497807 4.134498 24 H 6.425226 5.518252 4.381203 4.941969 4.266917 25 H 8.488365 7.561677 6.204438 6.456935 5.884610 26 H 8.958469 8.156274 6.665206 6.496285 6.485879 27 H 7.559594 6.976823 5.541195 5.011413 5.726126 28 H 5.136837 4.687549 3.379683 2.800318 4.050371 29 C 1.502974 2.520202 3.955876 4.275855 5.001236 30 H 2.162263 3.254962 4.595639 4.967994 5.750160 31 H 2.162679 3.234268 4.593616 4.691100 5.621593 32 H 2.159292 2.669763 4.183745 4.677156 4.938027 33 H 1.091363 2.099648 2.800366 2.742133 4.246700 34 H 2.083228 1.093348 2.212636 2.991539 2.587151 6 7 8 9 10 6 H 0.000000 7 H 1.771372 0.000000 8 H 1.766257 1.769261 0.000000 9 Si 3.855186 3.037177 3.096368 0.000000 10 C 4.579554 3.891853 3.162981 1.892968 0.000000 11 H 5.615185 4.747481 4.180641 2.509329 1.096410 12 H 4.773049 4.478299 3.430223 2.490886 1.096198 13 H 4.288381 3.546091 2.640845 2.524282 1.096023 14 C 5.332459 4.744505 4.845872 1.894474 3.088094 15 H 6.227623 5.432383 5.557656 2.491840 3.299444 16 H 5.473015 4.919216 5.318113 2.519132 4.054568 17 H 5.576407 5.298255 5.091872 2.513367 3.290815 18 C 4.428162 2.945139 3.805922 1.897501 3.108164 19 C 4.798483 3.376677 4.664097 2.879176 4.426773 20 C 5.756743 4.201393 5.663061 4.194038 5.551892 21 C 6.328169 4.610090 5.941095 4.728510 5.682643 22 C 6.060478 4.304974 5.303055 4.212521 4.739723 23 C 5.155289 3.502157 4.219166 2.904651 3.355814 24 H 5.328027 3.803422 4.070536 3.034634 2.820465 25 H 6.801290 5.050181 5.896712 5.060380 5.266125 26 H 7.221817 5.508539 6.895552 5.815572 6.726181 27 H 6.313716 4.892426 6.466273 5.033377 6.529720 28 H 4.693916 3.595980 4.865345 2.991938 4.786545 29 C 5.024736 5.988080 5.151241 4.863040 5.231125 30 H 5.918987 6.700235 5.819627 5.115716 5.308638 31 H 5.483220 6.583407 5.904839 5.670778 6.238238 32 H 4.875278 5.998937 4.904795 5.208794 5.288337 33 H 4.502537 4.966166 4.741435 3.459270 4.535535 34 H 2.659147 3.667453 2.518078 3.541231 3.726818 11 12 13 14 15 11 H 0.000000 12 H 1.768599 0.000000 13 H 1.770281 1.768609 0.000000 14 C 3.277372 3.304683 4.058093 0.000000 15 H 3.113833 3.631832 4.301285 1.096601 0.000000 16 H 4.300514 4.308000 4.939336 1.096589 1.767160 17 H 3.545985 3.134126 4.318195 1.095101 1.771794 18 C 3.344593 4.054785 3.338022 3.070101 3.243275 19 C 4.681621 5.285172 4.695461 3.562329 3.790501 20 C 5.683208 6.497503 5.687977 4.855141 4.914560 21 C 5.664610 6.728900 5.647478 5.604387 5.501179 22 C 4.630508 5.827919 4.590481 5.316192 5.148074 23 C 3.331483 4.438381 3.286351 4.166223 4.087760 24 H 2.669894 3.909401 2.586132 4.395745 4.262411 25 H 5.039910 6.360379 4.983823 6.205786 5.950616 26 H 6.661226 7.785225 6.642408 6.641453 6.488624 27 H 6.690286 7.427837 6.704608 5.491625 5.588070 28 H 5.151466 5.482528 5.183593 3.309843 3.737574 29 C 6.045382 4.493155 5.772251 4.725352 5.662519 30 H 5.970251 4.470684 5.979435 4.675930 5.478631 31 H 7.060872 5.556175 6.772251 5.419982 6.392340 32 H 6.166563 4.476417 5.656482 5.394479 6.308516 33 H 5.261919 4.196161 5.246524 2.986366 4.028238 34 H 4.787815 3.289202 3.815942 4.496832 5.433568 16 17 18 19 20 16 H 0.000000 17 H 1.771652 0.000000 18 C 3.301757 4.037170 0.000000 19 C 3.339084 4.595690 1.408738 0.000000 20 C 4.585583 5.920241 2.447796 1.395089 0.000000 21 C 5.555998 6.668247 2.831192 2.417208 1.396633 22 C 5.542784 6.311190 2.446511 2.782527 2.412880 23 C 4.561074 5.086825 1.406413 2.403219 2.784365 24 H 5.011780 5.170161 2.163076 3.396688 3.871719 25 H 6.522856 7.162001 3.426230 3.869852 3.400216 26 H 6.541779 7.716174 3.918276 3.403532 2.158374 27 H 5.027007 6.540433 3.428140 2.155096 1.087333 28 H 2.793992 4.266678 2.167457 1.089047 2.140893 29 C 4.967855 3.938962 6.642578 7.153657 8.531388 30 H 5.010314 3.721422 6.962349 7.541466 8.935362 31 H 5.470248 4.664310 7.355865 7.701071 9.052242 32 H 5.759177 4.656482 6.990223 7.623717 8.983344 33 H 2.917068 2.477470 5.019907 5.274649 6.638011 34 H 4.922795 4.213786 5.082184 5.796246 7.072001 21 22 23 24 25 21 C 0.000000 22 C 1.395092 0.000000 23 C 2.418470 1.396970 0.000000 24 H 3.394760 2.143205 1.087536 0.000000 25 H 2.156068 1.087341 2.155906 2.461142 0.000000 26 H 1.087085 2.157481 3.405095 4.290927 2.487038 27 H 2.157405 3.399936 3.871683 4.959052 4.301174 28 H 3.394272 3.871358 3.398364 4.310386 4.958699 29 C 9.375619 9.012232 7.716763 7.677618 9.853297 30 H 9.746725 9.327232 7.998449 7.896811 10.143269 31 H 9.999630 9.756745 8.513144 8.566239 10.646453 32 H 9.726094 9.258832 7.943162 7.796259 10.031504 33 H 7.621961 7.464721 6.278249 6.488897 8.412979 34 H 7.683891 7.177440 5.921680 5.803910 7.915716 26 27 28 29 30 26 H 0.000000 27 H 2.487746 0.000000 28 H 4.289609 2.458506 0.000000 29 C 10.438967 9.058699 6.628397 0.000000 30 H 10.822303 9.494189 7.044788 1.098877 0.000000 31 H 11.039526 9.472925 7.055015 1.098938 1.760378 32 H 10.789709 9.575118 7.202279 1.095661 1.774166 33 H 8.659375 7.071274 4.617047 2.210088 2.582856 34 H 8.721010 7.745154 5.573233 2.715893 3.493040 31 32 33 34 31 H 0.000000 32 H 1.774134 0.000000 33 H 2.580195 3.110020 0.000000 34 H 3.479217 2.402170 3.056334 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2496471 0.3020665 0.2993723 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7739865272 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000330 0.000434 -0.000277 Rot= 1.000000 -0.000023 0.000017 0.000009 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940632045 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002475641 -0.001408612 -0.002674229 2 6 -0.004090253 0.003052376 0.004251898 3 6 0.002849860 -0.005386205 -0.002206898 4 1 -0.001227297 0.003752741 0.000629259 5 6 0.000002978 0.000002627 -0.000002658 6 1 0.000007508 0.000004789 -0.000005890 7 1 0.000006683 0.000003101 -0.000003281 8 1 0.000009132 -0.000000318 -0.000005013 9 14 -0.000003081 0.000002135 -0.000007643 10 6 0.000002070 -0.000012494 -0.000001228 11 1 -0.000000424 -0.000009298 0.000001815 12 1 0.000002067 -0.000007691 -0.000001390 13 1 0.000004035 -0.000007246 -0.000001873 14 6 -0.000006496 -0.000007489 0.000003496 15 1 -0.000008491 -0.000003940 0.000005825 16 1 -0.000006519 0.000001301 0.000004054 17 1 -0.000004951 -0.000000345 0.000007618 18 6 -0.000001229 0.000000418 -0.000004234 19 6 -0.000001251 0.000003199 0.000006575 20 6 -0.000003832 0.000005214 0.000003092 21 6 0.000000627 0.000003683 0.000000215 22 6 -0.000002386 -0.000001888 0.000000058 23 6 -0.000000391 -0.000000110 0.000000111 24 1 -0.000001278 -0.000005673 -0.000002103 25 1 0.000000775 -0.000002310 -0.000000343 26 1 -0.000002479 0.000005101 0.000001328 27 1 -0.000003696 0.000009910 0.000002363 28 1 -0.000003720 0.000010019 0.000005326 29 6 0.000000799 -0.000001329 -0.000001244 30 1 -0.000001459 -0.000002523 0.000000609 31 1 0.000000242 0.000002773 -0.000000282 32 1 0.000003221 -0.000002504 -0.000002629 33 1 -0.000001605 0.000001611 0.000001762 34 1 0.000005198 -0.000001023 -0.000004463 ------------------------------------------------------------------- Cartesian Forces: Max 0.005386205 RMS 0.001072749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003091182 RMS 0.000371820 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.82D-07 DEPred=-1.46D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.16D-02 DXMaxT set to 6.48D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00021 0.00154 0.00161 0.00211 0.00251 Eigenvalues --- 0.00316 0.01036 0.01209 0.01980 0.02031 Eigenvalues --- 0.02058 0.02142 0.02185 0.02434 0.02473 Eigenvalues --- 0.02526 0.02640 0.02738 0.02795 0.03075 Eigenvalues --- 0.03206 0.03525 0.03920 0.03967 0.04426 Eigenvalues --- 0.04744 0.05007 0.05146 0.05291 0.05402 Eigenvalues --- 0.06968 0.07092 0.08479 0.08852 0.11439 Eigenvalues --- 0.11770 0.12024 0.12118 0.12425 0.12997 Eigenvalues --- 0.13096 0.13203 0.13290 0.14036 0.14408 Eigenvalues --- 0.14657 0.14867 0.15157 0.15294 0.15871 Eigenvalues --- 0.15977 0.16068 0.16180 0.16323 0.16719 Eigenvalues --- 0.17059 0.18170 0.18724 0.19288 0.19589 Eigenvalues --- 0.19876 0.21250 0.21674 0.22261 0.22581 Eigenvalues --- 0.27936 0.30951 0.31699 0.32601 0.33440 Eigenvalues --- 0.33663 0.33737 0.33815 0.33923 0.33950 Eigenvalues --- 0.34001 0.34053 0.34144 0.34204 0.34371 Eigenvalues --- 0.34588 0.34850 0.35085 0.35134 0.35148 Eigenvalues --- 0.35308 0.35362 0.35804 0.36605 0.41512 Eigenvalues --- 0.41885 0.46463 0.47070 0.50841 0.67405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.71962928D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65280 -0.73518 0.08238 Iteration 1 RMS(Cart)= 0.00423415 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53013 0.00001 0.00001 0.00001 0.00002 2.53014 R2 2.84021 0.00000 0.00002 0.00000 0.00002 2.84022 R3 2.06238 0.00000 -0.00001 0.00000 0.00000 2.06237 R4 2.86236 0.00000 -0.00002 0.00001 -0.00001 2.86235 R5 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R6 2.08081 0.00000 0.00000 -0.00001 -0.00001 2.08080 R7 2.92203 0.00000 -0.00001 0.00000 -0.00001 2.92203 R8 3.63608 -0.00001 0.00007 -0.00003 0.00004 3.63612 R9 2.07424 0.00000 0.00000 0.00000 0.00000 2.07423 R10 2.06866 0.00000 0.00000 0.00000 0.00001 2.06866 R11 2.07367 0.00000 0.00001 0.00000 0.00000 2.07368 R12 3.57719 0.00000 0.00001 -0.00001 0.00000 3.57719 R13 3.58004 -0.00001 0.00001 -0.00004 -0.00003 3.58000 R14 3.58576 0.00000 -0.00004 0.00002 -0.00003 3.58573 R15 2.07192 0.00000 0.00000 0.00001 0.00000 2.07192 R16 2.07151 0.00000 -0.00001 0.00000 -0.00001 2.07150 R17 2.07118 0.00000 0.00001 0.00000 0.00001 2.07119 R18 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R19 2.07225 0.00000 -0.00001 0.00001 0.00000 2.07225 R20 2.06944 0.00000 0.00001 -0.00002 -0.00001 2.06943 R21 2.66213 0.00000 -0.00001 0.00000 -0.00001 2.66212 R22 2.65774 0.00000 0.00000 0.00001 0.00001 2.65775 R23 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R24 2.05800 0.00000 -0.00002 0.00000 -0.00002 2.05798 R25 2.63925 0.00000 -0.00001 -0.00001 -0.00001 2.63924 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63634 0.00000 0.00000 0.00001 0.00000 2.63635 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63989 0.00000 0.00000 -0.00001 0.00000 2.63989 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R33 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R34 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17907 0.00000 -0.00005 0.00002 -0.00003 2.17904 A2 2.08008 0.00000 0.00006 -0.00003 0.00003 2.08011 A3 2.02335 0.00000 -0.00001 0.00001 0.00000 2.02335 A4 2.22102 0.00003 0.00011 -0.00002 0.00009 2.22111 A5 2.05074 0.00009 -0.00003 -0.00001 -0.00004 2.05070 A6 2.00921 -0.00003 -0.00009 0.00004 -0.00006 2.00916 A7 1.89812 0.00002 0.00008 0.00005 0.00013 1.89824 A8 1.92692 0.00038 -0.00001 0.00002 0.00002 1.92694 A9 1.96693 -0.00036 -0.00011 -0.00009 -0.00020 1.96673 A10 1.85296 0.00107 -0.00001 0.00000 -0.00001 1.85295 A11 1.87730 -0.00104 0.00004 0.00002 0.00006 1.87736 A12 1.93693 -0.00002 0.00002 0.00001 0.00003 1.93696 A13 1.93680 0.00000 0.00002 -0.00003 -0.00001 1.93680 A14 1.94858 0.00000 -0.00003 0.00002 -0.00001 1.94857 A15 1.94473 0.00000 0.00006 -0.00001 0.00004 1.94478 A16 1.88146 0.00000 -0.00002 0.00001 0.00000 1.88146 A17 1.87028 0.00000 -0.00002 0.00001 -0.00001 1.87026 A18 1.87857 0.00000 -0.00002 0.00000 -0.00002 1.87855 A19 1.91486 -0.00001 -0.00014 -0.00003 -0.00017 1.91469 A20 1.94348 0.00000 -0.00006 0.00003 -0.00003 1.94345 A21 1.88880 0.00001 0.00017 0.00006 0.00023 1.88903 A22 1.90667 0.00000 -0.00001 0.00001 0.00000 1.90667 A23 1.92280 0.00000 -0.00006 0.00000 -0.00005 1.92275 A24 1.88705 0.00000 0.00010 -0.00008 0.00002 1.88707 A25 1.94344 0.00000 -0.00001 -0.00004 -0.00005 1.94340 A26 1.91989 0.00000 -0.00008 0.00000 -0.00008 1.91981 A27 1.96336 0.00000 0.00008 0.00004 0.00012 1.96347 A28 1.87682 0.00000 0.00008 0.00001 0.00009 1.87691 A29 1.87963 0.00000 -0.00003 0.00001 -0.00003 1.87961 A30 1.87732 0.00000 -0.00004 -0.00002 -0.00006 1.87726 A31 1.91900 0.00000 0.00005 -0.00003 0.00001 1.91901 A32 1.95426 0.00000 0.00013 0.00000 0.00013 1.95439 A33 1.94812 0.00000 -0.00012 0.00005 -0.00008 1.94804 A34 1.87388 0.00000 0.00002 0.00001 0.00003 1.87391 A35 1.88289 0.00000 -0.00004 0.00000 -0.00004 1.88285 A36 1.88269 0.00000 -0.00003 -0.00003 -0.00006 1.88262 A37 2.10122 0.00002 0.00010 0.00003 0.00013 2.10135 A38 2.13597 -0.00001 -0.00009 0.00000 -0.00010 2.13588 A39 2.04600 0.00000 0.00000 -0.00003 -0.00003 2.04596 A40 2.12271 0.00000 -0.00001 0.00002 0.00001 2.12272 A41 2.09181 0.00000 0.00002 0.00001 0.00003 2.09183 A42 2.06867 0.00000 -0.00001 -0.00003 -0.00004 2.06863 A43 2.09369 0.00000 0.00001 0.00000 0.00001 2.09370 A44 2.09399 0.00000 -0.00003 0.00001 -0.00002 2.09397 A45 2.09550 0.00000 0.00001 -0.00001 0.00000 2.09551 A46 2.08750 0.00000 0.00000 -0.00001 -0.00002 2.08749 A47 2.09744 0.00000 -0.00001 0.00001 0.00000 2.09744 A48 2.09825 0.00000 0.00001 0.00000 0.00001 2.09826 A49 2.09507 0.00000 -0.00001 0.00001 0.00000 2.09507 A50 2.09557 0.00000 0.00003 -0.00002 0.00001 2.09558 A51 2.09254 0.00000 -0.00002 0.00001 0.00000 2.09253 A52 2.12140 0.00000 0.00001 0.00001 0.00002 2.12143 A53 2.09011 0.00000 0.00001 -0.00003 -0.00003 2.09008 A54 2.07167 0.00000 -0.00002 0.00002 0.00000 2.07167 A55 1.94549 0.00000 0.00001 -0.00001 0.00000 1.94549 A56 1.94601 0.00000 -0.00001 0.00001 0.00000 1.94601 A57 1.94476 0.00000 -0.00001 0.00000 0.00000 1.94475 A58 1.85782 0.00000 -0.00002 0.00001 -0.00001 1.85781 A59 1.88301 0.00000 0.00002 -0.00001 0.00001 1.88302 A60 1.88289 0.00000 0.00000 0.00000 0.00000 1.88289 D1 -3.11283 -0.00079 0.00022 -0.00007 0.00015 -3.11269 D2 -0.04664 0.00079 -0.00005 0.00002 -0.00003 -0.04667 D3 0.07002 -0.00079 0.00027 -0.00010 0.00017 0.07019 D4 3.13621 0.00079 0.00000 -0.00001 -0.00001 3.13621 D5 2.14017 0.00000 0.00002 -0.00007 -0.00005 2.14012 D6 -2.06945 0.00000 0.00000 -0.00006 -0.00006 -2.06951 D7 0.03546 0.00000 -0.00001 -0.00005 -0.00006 0.03540 D8 -1.04147 0.00000 -0.00004 -0.00004 -0.00007 -1.04155 D9 1.03209 0.00000 -0.00005 -0.00003 -0.00008 1.03201 D10 3.13700 0.00000 -0.00006 -0.00002 -0.00008 3.13692 D11 -0.87267 0.00309 0.00000 0.00000 0.00000 -0.87266 D12 -2.89910 0.00158 -0.00003 -0.00004 -0.00006 -2.89916 D13 1.20724 0.00158 0.00003 0.00000 0.00003 1.20727 D14 2.34279 0.00154 0.00026 -0.00009 0.00018 2.34297 D15 0.31636 0.00003 0.00023 -0.00013 0.00011 0.31647 D16 -1.86049 0.00004 0.00029 -0.00009 0.00021 -1.86028 D17 0.99878 0.00034 -0.00018 0.00008 -0.00010 0.99867 D18 3.09816 0.00034 -0.00020 0.00009 -0.00012 3.09804 D19 -1.08388 0.00034 -0.00021 0.00010 -0.00011 -1.08399 D20 -1.05564 -0.00049 -0.00026 0.00001 -0.00025 -1.05590 D21 1.04374 -0.00049 -0.00029 0.00002 -0.00027 1.04347 D22 -3.13830 -0.00049 -0.00029 0.00003 -0.00026 -3.13857 D23 -3.09052 0.00014 -0.00032 -0.00001 -0.00033 -3.09086 D24 -0.99114 0.00014 -0.00034 0.00000 -0.00034 -0.99149 D25 1.11000 0.00014 -0.00035 0.00001 -0.00034 1.10966 D26 1.04358 0.00037 -0.00128 0.00005 -0.00123 1.04235 D27 -1.06939 0.00037 -0.00114 0.00003 -0.00111 -1.07050 D28 -3.14113 0.00036 -0.00133 0.00007 -0.00126 3.14080 D29 3.13555 -0.00052 -0.00123 0.00007 -0.00116 3.13439 D30 1.02257 -0.00052 -0.00109 0.00005 -0.00103 1.02154 D31 -1.04916 -0.00052 -0.00128 0.00009 -0.00119 -1.05035 D32 -1.12778 0.00015 -0.00121 0.00008 -0.00113 -1.12891 D33 3.04243 0.00015 -0.00106 0.00006 -0.00100 3.04143 D34 0.97070 0.00015 -0.00125 0.00010 -0.00116 0.96954 D35 -3.12412 0.00000 -0.00055 -0.00047 -0.00102 -3.12514 D36 -1.04522 0.00000 -0.00050 -0.00048 -0.00098 -1.04620 D37 1.04717 0.00000 -0.00056 -0.00048 -0.00104 1.04613 D38 -0.98910 0.00000 -0.00072 -0.00044 -0.00116 -0.99026 D39 1.08980 0.00000 -0.00067 -0.00046 -0.00112 1.08868 D40 -3.10099 0.00000 -0.00073 -0.00045 -0.00118 -3.10217 D41 1.08139 0.00000 -0.00063 -0.00053 -0.00116 1.08022 D42 -3.12290 0.00000 -0.00059 -0.00054 -0.00113 -3.12402 D43 -1.03051 0.00000 -0.00064 -0.00054 -0.00118 -1.03169 D44 -3.08559 0.00000 0.00001 0.00015 0.00016 -3.08543 D45 -1.00405 0.00000 0.00015 0.00015 0.00030 -1.00376 D46 1.10870 0.00000 0.00011 0.00014 0.00026 1.10895 D47 1.07983 0.00000 0.00023 0.00017 0.00039 1.08023 D48 -3.12181 0.00000 0.00037 0.00016 0.00053 -3.12129 D49 -1.00906 0.00000 0.00033 0.00016 0.00049 -1.00858 D50 -1.01281 0.00000 0.00024 0.00020 0.00044 -1.01236 D51 1.06873 0.00000 0.00038 0.00020 0.00058 1.06931 D52 -3.10170 0.00000 0.00034 0.00019 0.00054 -3.10117 D53 1.08027 0.00000 0.00391 0.00222 0.00613 1.08640 D54 -2.06276 0.00000 0.00420 0.00241 0.00662 -2.05615 D55 -3.10940 0.00000 0.00381 0.00222 0.00603 -3.10338 D56 0.03074 0.00000 0.00411 0.00241 0.00652 0.03726 D57 -1.02693 0.00000 0.00383 0.00219 0.00602 -1.02092 D58 2.11321 0.00000 0.00412 0.00238 0.00650 2.11972 D59 3.14001 0.00000 0.00036 0.00021 0.00057 3.14058 D60 -0.00050 0.00000 0.00044 0.00029 0.00073 0.00022 D61 -0.00021 0.00000 0.00008 0.00003 0.00011 -0.00010 D62 -3.14072 0.00000 0.00016 0.00011 0.00026 -3.14046 D63 -3.13832 0.00000 -0.00035 -0.00021 -0.00057 -3.13889 D64 0.00167 0.00000 -0.00038 -0.00022 -0.00061 0.00106 D65 0.00187 0.00000 -0.00007 -0.00003 -0.00010 0.00177 D66 -3.14133 0.00000 -0.00010 -0.00004 -0.00014 -3.14146 D67 -0.00124 0.00000 -0.00002 -0.00003 -0.00005 -0.00129 D68 3.14137 0.00000 0.00000 0.00003 0.00003 3.14140 D69 3.13928 0.00000 -0.00010 -0.00010 -0.00020 3.13908 D70 -0.00130 0.00000 -0.00008 -0.00004 -0.00012 -0.00142 D71 0.00106 0.00000 -0.00005 0.00002 -0.00003 0.00103 D72 -3.14068 0.00000 -0.00001 0.00005 0.00004 -3.14065 D73 -3.14155 0.00000 -0.00007 -0.00004 -0.00011 3.14153 D74 -0.00011 0.00000 -0.00003 -0.00001 -0.00004 -0.00015 D75 0.00056 0.00000 0.00006 -0.00001 0.00004 0.00060 D76 -3.14149 0.00000 0.00005 0.00005 0.00010 -3.14139 D77 -3.14088 0.00000 0.00002 -0.00004 -0.00002 -3.14090 D78 0.00026 0.00000 0.00001 0.00002 0.00003 0.00029 D79 -0.00207 0.00000 0.00000 0.00002 0.00002 -0.00205 D80 3.14111 0.00000 0.00003 0.00003 0.00006 3.14117 D81 3.13997 0.00000 0.00001 -0.00004 -0.00003 3.13994 D82 -0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.021689 0.001800 NO RMS Displacement 0.004234 0.001200 NO Predicted change in Energy=-4.887771D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127042 0.725104 0.134020 2 6 0 0.352184 -0.138258 1.038223 3 6 0 1.507007 0.081080 1.993506 4 1 0 2.370543 0.458999 1.424356 5 6 0 1.955327 -1.262048 2.614768 6 1 0 2.234840 -1.981834 1.834647 7 1 0 2.818308 -1.133082 3.275808 8 1 0 1.150631 -1.719577 3.204082 9 14 0 1.103278 1.372315 3.361743 10 6 0 -0.386161 0.786562 4.372579 11 1 0 -0.650381 1.511987 5.151080 12 1 0 -1.259262 0.669386 3.720196 13 1 0 -0.207624 -0.177534 4.862396 14 6 0 0.722316 3.071526 2.615741 15 1 0 0.552164 3.801837 3.415881 16 1 0 1.550651 3.445379 2.002064 17 1 0 -0.175009 3.044746 1.988584 18 6 0 2.625520 1.547001 4.480993 19 6 0 3.845944 2.015965 3.956428 20 6 0 4.980480 2.155400 4.756216 21 6 0 4.922141 1.827999 6.112670 22 6 0 3.725901 1.361423 6.658202 23 6 0 2.595397 1.223123 5.849281 24 1 0 1.674409 0.857115 6.297115 25 1 0 3.671961 1.104503 7.713375 26 1 0 5.803851 1.936151 6.739283 27 1 0 5.908952 2.519787 4.323251 28 1 0 3.917060 2.280277 2.902348 29 6 0 -1.302397 0.462779 -0.765248 30 1 0 -2.085816 1.222272 -0.635033 31 1 0 -1.013213 0.492658 -1.825033 32 1 0 -1.748019 -0.518062 -0.565644 33 1 0 0.376568 1.683132 -0.006081 34 1 0 -0.176638 -1.087481 1.159613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338893 0.000000 3 C 2.557845 1.514691 0.000000 4 H 2.823776 2.139997 1.101113 0.000000 5 C 3.799887 2.513656 1.546270 2.133421 0.000000 6 H 3.974687 2.752718 2.193307 2.478794 1.097638 7 H 4.690285 3.475375 2.199545 2.482557 1.094688 8 H 4.127251 2.798041 2.198833 3.066236 1.097342 9 Si 3.514366 2.871362 1.924151 2.488690 2.867722 10 C 4.246917 3.538132 3.121182 4.049535 3.573411 11 H 5.105288 4.543571 4.083147 4.911541 4.573604 12 H 3.761075 3.231412 3.313578 4.300073 3.909730 13 H 4.814436 3.865130 3.352218 4.344219 3.302477 14 C 3.519382 3.595591 3.153677 3.310793 4.505572 15 H 4.549530 4.606256 4.096206 4.295025 5.315409 16 H 3.701910 3.899713 3.364593 3.150307 4.764350 17 H 2.970261 3.363426 3.407714 3.672094 4.845504 18 C 5.210402 4.456548 3.096383 3.254503 3.438417 19 C 5.662310 5.036165 3.614896 3.318485 4.014954 20 C 7.035427 6.364390 4.899019 4.559697 5.041458 21 C 7.902841 7.106384 5.628711 5.510454 5.530434 22 C 7.603619 6.724223 5.321857 5.481287 5.134870 23 C 6.350111 5.480114 4.166036 4.496044 4.128903 24 H 6.422336 5.513166 4.376221 4.938307 4.257869 25 H 8.486637 7.557978 6.200914 6.454621 5.877346 26 H 8.959444 8.156343 6.665325 6.497541 6.484693 27 H 7.563317 6.980994 5.545460 5.017049 5.731696 28 H 5.141689 4.693891 3.386860 2.809489 4.059453 29 C 1.502982 2.520197 3.955902 4.276081 5.001230 30 H 2.162271 3.254946 4.595641 4.968180 5.750121 31 H 2.162688 3.234285 4.593707 4.691425 5.621659 32 H 2.159295 2.669737 4.183708 4.677318 4.937946 33 H 1.091361 2.099673 2.800502 2.742370 4.246812 34 H 2.083210 1.093350 2.212594 2.991625 2.587126 6 7 8 9 10 6 H 0.000000 7 H 1.771372 0.000000 8 H 1.766250 1.769256 0.000000 9 Si 3.855227 3.037389 3.096272 0.000000 10 C 4.579821 3.893143 3.163518 1.892968 0.000000 11 H 5.615159 4.748141 4.180604 2.509294 1.096411 12 H 4.774202 4.480284 3.432361 2.490822 1.096193 13 H 4.288168 3.547759 2.640598 2.524372 1.096028 14 C 5.332381 4.744218 4.846057 1.894457 3.088084 15 H 6.227564 5.432169 5.557790 2.491833 3.299638 16 H 5.472731 4.918504 5.318048 2.519219 4.054614 17 H 5.576520 5.298221 5.092498 2.513286 3.290504 18 C 4.428144 2.944908 3.804777 1.897487 3.108094 19 C 4.804166 3.381683 4.667442 2.879263 4.426662 20 C 5.761147 4.204844 5.665007 4.194100 5.551733 21 C 6.327551 4.608894 5.938810 4.728527 5.682481 22 C 6.055354 4.299636 5.296746 4.212471 4.739578 23 C 5.149664 3.496307 4.212352 2.904570 3.355731 24 H 5.318584 3.794429 4.059623 3.034474 2.820420 25 H 6.793397 5.042571 5.887806 5.060293 5.265963 26 H 7.221074 5.507207 6.893072 5.815589 6.726002 27 H 6.321142 4.898231 6.470422 5.033457 6.529545 28 H 4.704832 3.605239 4.872679 2.992124 4.786489 29 C 5.024702 5.988081 5.151272 4.862775 5.228918 30 H 5.918926 6.700209 5.819611 5.115374 5.306114 31 H 5.483267 6.583476 5.904930 5.670624 6.236182 32 H 4.875161 5.998862 4.904758 5.208434 5.286090 33 H 4.502603 4.966282 4.741598 3.459329 4.534122 34 H 2.659090 3.667432 2.518143 3.540927 3.725465 11 12 13 14 15 11 H 0.000000 12 H 1.768656 0.000000 13 H 1.770269 1.768569 0.000000 14 C 3.277866 3.304050 4.058157 0.000000 15 H 3.114554 3.631270 4.301753 1.096599 0.000000 16 H 4.301029 4.307404 4.939487 1.096588 1.767178 17 H 3.546366 3.133117 4.317748 1.095096 1.771763 18 C 3.343915 4.054695 3.338591 3.070102 3.243078 19 C 4.679544 5.285093 4.697194 3.559313 3.785567 20 C 5.681240 6.497380 5.689488 4.853131 4.910930 21 C 5.663702 6.728749 5.647994 5.604766 5.501401 22 C 4.630975 5.827748 4.589763 5.318596 5.151783 23 C 3.332567 4.438246 3.285226 4.169029 4.092188 24 H 2.673369 3.909243 2.582821 4.400297 4.269933 25 H 5.041234 6.360171 4.982257 6.209304 5.956274 26 H 6.660286 7.785059 6.642906 6.641888 6.488914 27 H 6.687736 7.427715 6.706617 5.488278 5.582307 28 H 5.148649 5.482532 5.186101 3.303727 3.728456 29 C 6.043914 4.490406 5.768787 4.726109 5.663086 30 H 5.968544 4.467314 5.975683 4.676845 5.479325 31 H 7.059521 5.553497 6.769035 5.420618 6.392828 32 H 6.164969 4.474074 5.652645 5.395267 6.309113 33 H 5.261200 4.193895 5.244562 2.986827 4.028594 34 H 4.786803 3.288653 3.813078 4.497307 5.433906 16 17 18 19 20 16 H 0.000000 17 H 1.771607 0.000000 18 C 3.302162 4.037116 0.000000 19 C 3.336336 4.593350 1.408734 0.000000 20 C 4.584008 5.918597 2.447802 1.395089 0.000000 21 C 5.556973 6.668546 2.831219 2.417211 1.396625 22 C 5.545647 6.313161 2.446531 2.782519 2.412864 23 C 4.564099 5.089051 1.406420 2.403197 2.784340 24 H 5.016163 5.173926 2.163066 3.396662 3.871694 25 H 6.526771 7.164981 3.426243 3.869843 3.400205 26 H 6.542838 7.716533 3.918303 3.403535 2.158371 27 H 5.023884 6.537647 3.428136 2.155086 1.087335 28 H 2.787089 4.261972 2.167461 1.089038 2.140860 29 C 4.969285 3.939689 6.642824 7.156258 8.533819 30 H 5.012023 3.722360 6.962461 7.543027 8.936937 31 H 5.471621 4.664699 7.356493 7.704360 9.055490 32 H 5.760487 4.657472 6.990055 7.626458 8.985671 33 H 2.918327 2.477281 5.020972 5.277200 6.640672 34 H 4.923421 4.214558 5.081747 5.799545 7.074439 21 22 23 24 25 21 C 0.000000 22 C 1.395094 0.000000 23 C 2.418468 1.396967 0.000000 24 H 3.394761 2.143205 1.087537 0.000000 25 H 2.156073 1.087340 2.155901 2.461140 0.000000 26 H 1.087084 2.157490 3.405097 4.290935 2.487056 27 H 2.157403 3.399928 3.871659 4.959029 4.301174 28 H 3.394247 3.871339 3.398349 4.310373 4.958679 29 C 9.376271 9.011046 7.715110 7.674233 9.851046 30 H 9.747301 9.326666 7.997505 7.894765 10.142080 31 H 10.000935 9.755984 8.511800 8.563027 10.644550 32 H 9.725992 9.256361 7.940293 7.791122 10.027515 33 H 7.623802 7.465534 6.278541 6.488219 8.413349 34 H 7.683121 7.173662 5.917437 5.796702 7.910014 26 27 28 29 30 26 H 0.000000 27 H 2.487748 0.000000 28 H 4.289577 2.458447 0.000000 29 C 10.439711 9.062431 6.633045 0.000000 30 H 10.822985 9.496549 7.047479 1.098878 0.000000 31 H 11.040994 9.477711 7.060546 1.098938 1.760374 32 H 10.789618 9.579093 7.207690 1.095660 1.774171 33 H 8.661372 7.074630 4.620675 2.210094 2.582887 34 H 8.720167 7.749541 5.580079 2.715830 3.492947 31 32 33 34 31 H 0.000000 32 H 1.774135 0.000000 33 H 2.580175 3.110021 0.000000 34 H 3.479196 2.402080 3.056334 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2499931 0.3019630 0.2994422 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7760525124 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000211 0.000167 -0.000174 Rot= 1.000000 -0.000018 0.000001 -0.000017 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.940632108 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002476754 -0.001418973 -0.002672935 2 6 -0.004090836 0.003056690 0.004248864 3 6 0.002850135 -0.005384468 -0.002203362 4 1 -0.001229668 0.003755948 0.000623892 5 6 0.000007444 0.000000933 -0.000002353 6 1 0.000007657 0.000004511 -0.000006878 7 1 0.000004669 0.000003410 -0.000005114 8 1 0.000007032 -0.000000467 -0.000006030 9 14 -0.000002308 -0.000002370 -0.000002019 10 6 0.000001337 -0.000008381 0.000001266 11 1 -0.000001244 -0.000010024 0.000000981 12 1 0.000000488 -0.000008752 -0.000001086 13 1 0.000004098 -0.000007839 -0.000002231 14 6 -0.000006237 -0.000003202 0.000005266 15 1 -0.000008050 -0.000003580 0.000005651 16 1 -0.000006874 0.000001218 0.000003510 17 1 -0.000005672 -0.000002127 0.000004161 18 6 0.000000348 0.000002554 -0.000001969 19 6 -0.000002449 0.000003985 0.000004447 20 6 -0.000002978 0.000007035 0.000001142 21 6 -0.000001618 0.000002708 0.000001723 22 6 -0.000002191 -0.000000517 -0.000001186 23 6 -0.000000302 -0.000002726 0.000001685 24 1 -0.000000285 -0.000005642 -0.000000676 25 1 0.000000799 -0.000002599 0.000000512 26 1 -0.000002646 0.000004643 0.000001724 27 1 -0.000004027 0.000009481 0.000003085 28 1 -0.000003820 0.000008368 0.000003803 29 6 0.000004460 0.000001003 -0.000001266 30 1 -0.000001381 -0.000003026 0.000001108 31 1 0.000000503 0.000002216 -0.000000501 32 1 0.000002840 -0.000002350 -0.000002582 33 1 -0.000000481 0.000003834 0.000003065 34 1 0.000004504 -0.000001493 -0.000005698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384468 RMS 0.001072856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003092980 RMS 0.000372025 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.28D-08 DEPred=-4.89D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.63D-02 DXMaxT set to 6.48D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00014 0.00150 0.00162 0.00217 0.00251 Eigenvalues --- 0.00312 0.01026 0.01208 0.01980 0.02019 Eigenvalues --- 0.02059 0.02142 0.02185 0.02409 0.02435 Eigenvalues --- 0.02522 0.02640 0.02738 0.02784 0.03078 Eigenvalues --- 0.03179 0.03511 0.03909 0.03972 0.04400 Eigenvalues --- 0.04738 0.05031 0.05153 0.05293 0.05409 Eigenvalues --- 0.06968 0.07096 0.08406 0.08819 0.11324 Eigenvalues --- 0.11768 0.11939 0.12113 0.12428 0.13001 Eigenvalues --- 0.13098 0.13175 0.13287 0.14032 0.14414 Eigenvalues --- 0.14666 0.14887 0.15159 0.15293 0.15853 Eigenvalues --- 0.15974 0.16055 0.16120 0.16312 0.16704 Eigenvalues --- 0.17059 0.18251 0.18734 0.19303 0.19590 Eigenvalues --- 0.19909 0.21201 0.21747 0.22301 0.22689 Eigenvalues --- 0.27924 0.30987 0.31721 0.32598 0.33456 Eigenvalues --- 0.33665 0.33740 0.33816 0.33924 0.33949 Eigenvalues --- 0.33999 0.34058 0.34144 0.34216 0.34379 Eigenvalues --- 0.34599 0.34857 0.35084 0.35136 0.35148 Eigenvalues --- 0.35308 0.35364 0.35818 0.36641 0.41516 Eigenvalues --- 0.41884 0.46464 0.47064 0.50837 0.67381 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.70253046D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68355 -0.79341 0.09828 0.01158 Iteration 1 RMS(Cart)= 0.00249829 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53014 0.00000 0.00001 0.00000 0.00001 2.53015 R2 2.84022 0.00000 0.00001 -0.00001 0.00000 2.84022 R3 2.06237 0.00000 0.00000 0.00000 0.00000 2.06238 R4 2.86235 0.00000 0.00000 0.00000 0.00000 2.86235 R5 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R6 2.08080 0.00000 -0.00001 0.00000 -0.00001 2.08079 R7 2.92203 0.00000 -0.00001 0.00000 -0.00001 2.92202 R8 3.63612 0.00000 0.00001 0.00002 0.00002 3.63614 R9 2.07423 0.00000 0.00000 0.00000 0.00000 2.07424 R10 2.06866 0.00000 0.00000 -0.00001 0.00000 2.06866 R11 2.07368 0.00000 0.00000 0.00000 0.00000 2.07368 R12 3.57719 0.00000 0.00000 0.00001 0.00000 3.57719 R13 3.58000 0.00000 -0.00002 0.00001 -0.00002 3.57999 R14 3.58573 0.00000 -0.00001 0.00000 -0.00001 3.58572 R15 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R16 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R17 2.07119 0.00000 0.00000 0.00000 0.00000 2.07120 R18 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R19 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R20 2.06943 0.00000 -0.00001 0.00000 0.00000 2.06943 R21 2.66212 0.00000 0.00000 0.00000 -0.00001 2.66211 R22 2.65775 0.00000 0.00001 0.00001 0.00001 2.65776 R23 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R24 2.05798 0.00000 -0.00001 0.00000 -0.00001 2.05797 R25 2.63924 0.00000 -0.00001 0.00000 -0.00001 2.63923 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63989 0.00000 0.00000 0.00000 -0.00001 2.63988 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R33 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R34 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17904 0.00000 -0.00001 0.00001 0.00001 2.17905 A2 2.08011 0.00000 0.00000 -0.00001 -0.00001 2.08010 A3 2.02335 0.00000 0.00001 0.00000 0.00001 2.02336 A4 2.22111 0.00002 0.00002 -0.00003 -0.00001 2.22110 A5 2.05070 0.00009 -0.00001 0.00001 0.00000 2.05069 A6 2.00916 -0.00002 -0.00001 0.00002 0.00001 2.00917 A7 1.89824 0.00001 0.00007 -0.00003 0.00004 1.89829 A8 1.92694 0.00037 0.00002 -0.00002 0.00000 1.92694 A9 1.96673 -0.00035 -0.00013 0.00003 -0.00010 1.96663 A10 1.85295 0.00107 0.00000 0.00001 0.00001 1.85295 A11 1.87736 -0.00104 0.00003 -0.00001 0.00002 1.87738 A12 1.93696 -0.00002 0.00001 0.00002 0.00003 1.93700 A13 1.93680 0.00000 -0.00001 0.00000 -0.00001 1.93679 A14 1.94857 0.00000 0.00000 0.00000 0.00000 1.94857 A15 1.94478 0.00000 0.00002 -0.00002 0.00000 1.94478 A16 1.88146 0.00000 0.00000 0.00000 0.00001 1.88146 A17 1.87026 0.00000 0.00000 0.00000 -0.00001 1.87026 A18 1.87855 0.00000 -0.00001 0.00001 0.00001 1.87856 A19 1.91469 0.00000 -0.00009 0.00001 -0.00008 1.91461 A20 1.94345 0.00000 0.00000 -0.00005 -0.00004 1.94340 A21 1.88903 0.00000 0.00012 0.00003 0.00015 1.88918 A22 1.90667 0.00000 0.00000 0.00000 0.00000 1.90668 A23 1.92275 0.00000 -0.00003 -0.00001 -0.00004 1.92270 A24 1.88707 0.00000 0.00000 0.00002 0.00002 1.88709 A25 1.94340 0.00000 -0.00003 0.00000 -0.00003 1.94337 A26 1.91981 0.00000 -0.00004 0.00000 -0.00003 1.91978 A27 1.96347 0.00000 0.00006 0.00000 0.00006 1.96353 A28 1.87691 0.00000 0.00005 0.00001 0.00005 1.87696 A29 1.87961 0.00000 -0.00001 0.00000 -0.00001 1.87960 A30 1.87726 0.00000 -0.00003 -0.00001 -0.00004 1.87722 A31 1.91901 0.00000 0.00000 0.00004 0.00003 1.91904 A32 1.95439 0.00000 0.00007 0.00000 0.00007 1.95446 A33 1.94804 0.00000 -0.00003 -0.00003 -0.00006 1.94798 A34 1.87391 0.00000 0.00002 0.00001 0.00003 1.87394 A35 1.88285 0.00000 -0.00002 0.00001 -0.00001 1.88284 A36 1.88262 0.00000 -0.00003 -0.00002 -0.00006 1.88257 A37 2.10135 0.00001 0.00007 0.00002 0.00009 2.10143 A38 2.13588 -0.00001 -0.00005 -0.00002 -0.00007 2.13580 A39 2.04596 0.00000 -0.00002 0.00001 -0.00001 2.04595 A40 2.12272 0.00000 0.00001 0.00000 0.00001 2.12273 A41 2.09183 0.00000 0.00001 0.00000 0.00002 2.09185 A42 2.06863 0.00000 -0.00002 0.00000 -0.00002 2.06861 A43 2.09370 0.00000 0.00001 0.00000 0.00001 2.09371 A44 2.09397 0.00000 -0.00001 0.00000 -0.00001 2.09397 A45 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A46 2.08749 0.00000 -0.00001 0.00000 -0.00001 2.08748 A47 2.09744 0.00000 0.00000 0.00000 0.00001 2.09745 A48 2.09826 0.00000 0.00001 -0.00001 0.00000 2.09826 A49 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A51 2.09253 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12143 0.00000 0.00001 0.00000 0.00001 2.12144 A53 2.09008 0.00000 -0.00002 0.00001 -0.00001 2.09008 A54 2.07167 0.00000 0.00001 -0.00001 0.00000 2.07167 A55 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A56 1.94601 0.00000 0.00000 0.00001 0.00001 1.94602 A57 1.94475 0.00000 0.00000 0.00000 0.00000 1.94476 A58 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A59 1.88302 0.00000 0.00000 -0.00001 -0.00001 1.88301 A60 1.88289 0.00000 0.00000 0.00000 0.00000 1.88289 D1 -3.11269 -0.00079 0.00005 0.00001 0.00006 -3.11263 D2 -0.04667 0.00079 0.00000 0.00000 0.00000 -0.04667 D3 0.07019 -0.00079 0.00005 0.00000 0.00005 0.07024 D4 3.13621 0.00079 0.00000 0.00000 0.00000 3.13620 D5 2.14012 0.00000 -0.00002 0.00003 0.00001 2.14013 D6 -2.06951 0.00000 -0.00002 0.00004 0.00002 -2.06949 D7 0.03540 0.00000 -0.00002 0.00003 0.00002 0.03542 D8 -1.04155 0.00000 -0.00002 0.00003 0.00001 -1.04154 D9 1.03201 0.00000 -0.00002 0.00004 0.00002 1.03202 D10 3.13692 0.00000 -0.00002 0.00004 0.00002 3.13694 D11 -0.87266 0.00309 0.00000 0.00000 0.00000 -0.87266 D12 -2.89916 0.00158 -0.00006 0.00002 -0.00003 -2.89919 D13 1.20727 0.00158 0.00001 -0.00001 0.00000 1.20727 D14 2.34297 0.00154 0.00005 0.00001 0.00006 2.34302 D15 0.31647 0.00003 -0.00001 0.00003 0.00002 0.31649 D16 -1.86028 0.00003 0.00005 0.00000 0.00005 -1.86023 D17 0.99867 0.00034 -0.00003 0.00005 0.00002 0.99870 D18 3.09804 0.00034 -0.00004 0.00006 0.00002 3.09806 D19 -1.08399 0.00034 -0.00003 0.00006 0.00003 -1.08396 D20 -1.05590 -0.00048 -0.00013 0.00010 -0.00003 -1.05593 D21 1.04347 -0.00048 -0.00014 0.00010 -0.00003 1.04343 D22 -3.13857 -0.00048 -0.00014 0.00011 -0.00003 -3.13859 D23 -3.09086 0.00014 -0.00017 0.00009 -0.00008 -3.09094 D24 -0.99149 0.00015 -0.00017 0.00009 -0.00008 -0.99157 D25 1.10966 0.00015 -0.00017 0.00010 -0.00008 1.10959 D26 1.04235 0.00037 -0.00046 0.00000 -0.00046 1.04189 D27 -1.07050 0.00037 -0.00040 0.00002 -0.00038 -1.07088 D28 3.14080 0.00037 -0.00048 0.00001 -0.00047 3.14033 D29 3.13439 -0.00052 -0.00042 -0.00003 -0.00045 3.13394 D30 1.02154 -0.00052 -0.00036 -0.00001 -0.00037 1.02117 D31 -1.05035 -0.00052 -0.00044 -0.00002 -0.00046 -1.05081 D32 -1.12891 0.00015 -0.00040 -0.00001 -0.00041 -1.12932 D33 3.04143 0.00015 -0.00034 0.00001 -0.00033 3.04110 D34 0.96954 0.00015 -0.00042 0.00000 -0.00042 0.96912 D35 -3.12514 0.00000 -0.00049 0.00001 -0.00049 -3.12563 D36 -1.04620 0.00000 -0.00048 0.00002 -0.00046 -1.04667 D37 1.04613 0.00000 -0.00050 0.00001 -0.00049 1.04564 D38 -0.99026 0.00000 -0.00055 -0.00004 -0.00059 -0.99086 D39 1.08868 0.00000 -0.00054 -0.00003 -0.00057 1.08811 D40 -3.10217 0.00000 -0.00056 -0.00004 -0.00060 -3.10277 D41 1.08022 0.00000 -0.00057 -0.00003 -0.00060 1.07963 D42 -3.12402 0.00000 -0.00055 -0.00001 -0.00057 -3.12459 D43 -1.03169 0.00000 -0.00058 -0.00003 -0.00060 -1.03229 D44 -3.08543 0.00000 0.00022 0.00004 0.00026 -3.08517 D45 -1.00376 0.00000 0.00028 0.00008 0.00036 -1.00340 D46 1.10895 0.00000 0.00026 0.00003 0.00029 1.10924 D47 1.08023 0.00000 0.00033 0.00005 0.00038 1.08061 D48 -3.12129 0.00000 0.00039 0.00009 0.00048 -3.12080 D49 -1.00858 0.00000 0.00038 0.00004 0.00042 -1.00816 D50 -1.01236 0.00000 0.00037 0.00006 0.00042 -1.01194 D51 1.06931 0.00000 0.00043 0.00010 0.00053 1.06983 D52 -3.10117 0.00000 0.00041 0.00004 0.00046 -3.10071 D53 1.08640 0.00000 0.00320 0.00055 0.00375 1.09015 D54 -2.05615 0.00000 0.00344 0.00058 0.00403 -2.05212 D55 -3.10338 0.00000 0.00315 0.00057 0.00372 -3.09966 D56 0.03726 0.00000 0.00339 0.00061 0.00400 0.04125 D57 -1.02092 0.00000 0.00313 0.00058 0.00371 -1.01721 D58 2.11972 0.00000 0.00337 0.00061 0.00399 2.12370 D59 3.14058 0.00000 0.00029 0.00005 0.00034 3.14092 D60 0.00022 0.00000 0.00038 0.00005 0.00044 0.00066 D61 -0.00010 0.00000 0.00006 0.00002 0.00008 -0.00003 D62 -3.14046 0.00000 0.00015 0.00002 0.00017 -3.14029 D63 -3.13889 0.00000 -0.00029 -0.00004 -0.00033 -3.13922 D64 0.00106 0.00000 -0.00031 -0.00006 -0.00037 0.00069 D65 0.00177 0.00000 -0.00005 -0.00001 -0.00006 0.00171 D66 -3.14146 0.00000 -0.00007 -0.00002 -0.00010 -3.14156 D67 -0.00129 0.00000 -0.00003 -0.00001 -0.00003 -0.00132 D68 3.14140 0.00000 0.00002 -0.00001 0.00000 3.14140 D69 3.13908 0.00000 -0.00012 -0.00001 -0.00013 3.13895 D70 -0.00142 0.00000 -0.00007 -0.00002 -0.00009 -0.00151 D71 0.00103 0.00000 -0.00002 -0.00002 -0.00003 0.00100 D72 -3.14065 0.00000 0.00002 -0.00001 0.00002 -3.14063 D73 3.14153 0.00000 -0.00006 -0.00001 -0.00007 3.14146 D74 -0.00015 0.00000 -0.00002 0.00000 -0.00002 -0.00017 D75 0.00060 0.00000 0.00002 0.00003 0.00005 0.00065 D76 -3.14139 0.00000 0.00006 0.00002 0.00007 -3.14131 D77 -3.14090 0.00000 -0.00002 0.00002 0.00000 -3.14090 D78 0.00029 0.00000 0.00002 0.00001 0.00003 0.00032 D79 -0.00205 0.00000 0.00001 -0.00002 0.00000 -0.00205 D80 3.14117 0.00000 0.00003 0.00000 0.00004 3.14120 D81 3.13994 0.00000 -0.00002 0.00000 -0.00003 3.13991 D82 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.012905 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-1.650005D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127303 0.724223 0.134165 2 6 0 0.351811 -0.138799 1.038758 3 6 0 1.506901 0.080694 1.993681 4 1 0 2.370468 0.458003 1.424184 5 6 0 1.954867 -1.262222 2.615645 6 1 0 2.233987 -1.982557 1.835890 7 1 0 2.818011 -1.133167 3.276453 8 1 0 1.150118 -1.719136 3.205367 9 14 0 1.103707 1.372873 3.361203 10 6 0 -0.386276 0.788405 4.371986 11 1 0 -0.649933 1.514117 5.150410 12 1 0 -1.259401 0.671879 3.719520 13 1 0 -0.208616 -0.175804 4.861905 14 6 0 0.723782 3.071862 2.614193 15 1 0 0.554176 3.802801 3.413873 16 1 0 1.552222 3.444817 2.000108 17 1 0 -0.173645 3.045221 1.987179 18 6 0 2.625708 1.547381 4.480802 19 6 0 3.845360 2.019677 3.957442 20 6 0 4.979752 2.158646 4.757514 21 6 0 4.922040 1.827438 6.113066 22 6 0 3.726549 1.357578 6.657423 23 6 0 2.596195 1.219758 5.848217 24 1 0 1.675787 0.851180 6.295136 25 1 0 3.673078 1.097747 7.711907 26 1 0 5.803634 1.935228 6.739903 27 1 0 5.907616 2.525668 4.325473 28 1 0 3.915970 2.287106 2.904120 29 6 0 -1.302968 0.461831 -0.764674 30 1 0 -2.086064 1.221704 -0.634719 31 1 0 -1.014027 0.490971 -1.824545 32 1 0 -1.748930 -0.518718 -0.564389 33 1 0 0.376644 1.681977 -0.006598 34 1 0 -0.177345 -1.087752 1.160818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338897 0.000000 3 C 2.557841 1.514690 0.000000 4 H 2.823806 2.140024 1.101108 0.000000 5 C 3.799886 2.513651 1.546266 2.133420 0.000000 6 H 3.974697 2.752717 2.193298 2.478803 1.097638 7 H 4.690281 3.475369 2.199539 2.482542 1.094687 8 H 4.127237 2.798027 2.198832 3.066236 1.097343 9 Si 3.514243 2.871280 1.924164 2.488717 2.867761 10 C 4.246211 3.537639 3.121107 4.049487 3.573619 11 H 5.104878 4.543270 4.083084 4.911513 4.573628 12 H 3.760207 3.231051 3.313676 4.300031 3.910346 13 H 4.813334 3.864182 3.351939 4.344112 3.302521 14 C 3.519417 3.595651 3.153633 3.310582 4.505537 15 H 4.549565 4.606337 4.096183 4.294817 5.315408 16 H 3.701915 3.899677 3.364434 3.149963 4.764161 17 H 2.970327 3.363568 3.407741 3.671944 4.845575 18 C 5.210557 4.456622 3.096558 3.254966 3.438416 19 C 5.663717 5.038117 3.617237 3.321374 4.018115 20 C 7.036685 6.365944 4.900751 4.561977 5.043795 21 C 7.903177 7.106454 5.628821 5.511033 5.530106 22 C 7.603039 6.722901 5.320504 5.480418 5.132074 23 C 6.349283 5.478489 4.164311 4.494807 4.125658 24 H 6.420655 5.510217 4.373179 4.935924 4.252412 25 H 8.485552 7.555845 6.198777 6.453025 5.873125 26 H 8.959817 8.156410 6.665421 6.498129 6.484304 27 H 7.565218 6.983470 5.548103 5.020371 5.735491 28 H 5.144250 4.697640 3.391279 2.815032 4.065326 29 C 1.502980 2.520202 3.955900 4.276125 5.001240 30 H 2.162271 3.254954 4.595626 4.968199 5.750120 31 H 2.162691 3.234289 4.593719 4.691496 5.621682 32 H 2.159295 2.669744 4.183713 4.677377 4.937968 33 H 1.091362 2.099669 2.800482 2.742368 4.246793 34 H 2.083212 1.093351 2.212603 2.991667 2.587139 6 7 8 9 10 6 H 0.000000 7 H 1.771375 0.000000 8 H 1.766248 1.769260 0.000000 9 Si 3.855259 3.037475 3.096281 0.000000 10 C 4.579934 3.893596 3.163743 1.892970 0.000000 11 H 5.615137 4.748311 4.180586 2.509276 1.096410 12 H 4.774710 4.481048 3.433233 2.490796 1.096192 13 H 4.288057 3.548333 2.640482 2.524420 1.096030 14 C 5.332319 4.744118 4.846123 1.894448 3.088081 15 H 6.227533 5.432091 5.557914 2.491849 3.299851 16 H 5.472491 4.918253 5.317964 2.519265 4.054640 17 H 5.576570 5.298222 5.092683 2.513229 3.290249 18 C 4.428257 2.944957 3.804501 1.897483 3.108043 19 C 4.807846 3.385205 4.669975 2.879326 4.426581 20 C 5.764085 4.207458 5.666785 4.194145 5.551617 21 C 6.327395 4.608524 5.938038 4.728536 5.682356 22 C 6.052390 4.296535 5.293473 4.212434 4.739463 23 C 5.146338 3.492769 4.208669 2.904515 3.355661 24 H 5.312865 3.788767 4.053335 3.034370 2.820381 25 H 6.788729 5.037993 5.882947 5.060236 5.265845 26 H 7.220856 5.506767 6.892208 5.815598 6.725862 27 H 6.325952 4.902365 6.473546 5.033518 6.529420 28 H 4.711709 3.611428 4.877567 2.992252 4.786445 29 C 5.024741 5.988087 5.151259 4.862606 5.228026 30 H 5.918956 6.700196 5.819593 5.115162 5.305103 31 H 5.483313 6.583503 5.904922 5.670496 6.235346 32 H 4.875223 5.998880 4.904747 5.208256 5.285187 33 H 4.502587 4.966258 4.741576 3.459226 4.533488 34 H 2.659121 3.667442 2.518131 3.540828 3.724946 11 12 13 14 15 11 H 0.000000 12 H 1.768689 0.000000 13 H 1.770262 1.768547 0.000000 14 C 3.278119 3.303738 4.058191 0.000000 15 H 3.115047 3.631137 4.302087 1.096597 0.000000 16 H 4.301336 4.307062 4.939567 1.096589 1.767195 17 H 3.546429 3.132511 4.317439 1.095094 1.771753 18 C 3.343547 4.054643 3.338861 3.070113 3.242916 19 C 4.678293 5.285050 4.698181 3.557480 3.782445 20 C 5.680065 6.497303 5.690317 4.851914 4.908599 21 C 5.663194 6.728640 5.648186 5.605005 5.501449 22 C 4.631327 5.827620 4.589190 5.320065 5.153997 23 C 3.333307 4.438147 3.284413 4.170748 4.094873 24 H 2.675604 3.909127 2.580663 4.403077 4.274548 25 H 5.042129 6.360021 4.981164 6.211455 5.959696 26 H 6.659757 7.784936 6.643078 6.642162 6.489000 27 H 6.686196 7.427641 6.707757 5.486251 5.578656 28 H 5.146922 5.482546 5.187587 3.299995 3.722746 29 C 6.043341 4.489323 5.767372 4.726174 5.663154 30 H 5.967888 4.465991 5.974170 4.676938 5.479418 31 H 7.058993 5.552441 6.767709 5.420643 6.392848 32 H 6.164344 4.473147 5.651091 5.395364 6.309231 33 H 5.260871 4.192958 5.243681 2.986775 4.028527 34 H 4.786429 3.288481 3.811912 4.497413 5.434049 16 17 18 19 20 16 H 0.000000 17 H 1.771570 0.000000 18 C 3.302496 4.037085 0.000000 19 C 3.334766 4.591958 1.408730 0.000000 20 C 4.583175 5.917624 2.447803 1.395089 0.000000 21 C 5.557699 6.668729 2.831229 2.417212 1.396621 22 C 5.547508 6.314335 2.446540 2.782515 2.412857 23 C 4.566039 5.090378 1.406426 2.403189 2.784329 24 H 5.018913 5.176168 2.163066 3.396653 3.871684 25 H 6.529275 7.166760 3.426252 3.869838 3.400198 26 H 6.543625 7.716757 3.918313 3.403536 2.158370 27 H 5.022113 6.536000 3.428133 2.155081 1.087335 28 H 2.782955 4.259163 2.167463 1.089032 2.140842 29 C 4.969339 3.939793 6.642885 7.157551 8.535005 30 H 5.012152 3.722487 6.962428 7.543639 8.937549 31 H 5.471636 4.664726 7.356702 7.705969 9.057043 32 H 5.760543 4.657648 6.990005 7.628007 8.986996 33 H 2.918296 2.477175 5.021270 5.278223 6.641730 34 H 4.923412 4.214778 5.081665 5.801670 7.076085 21 22 23 24 25 21 C 0.000000 22 C 1.395095 0.000000 23 C 2.418465 1.396964 0.000000 24 H 3.394759 2.143202 1.087538 0.000000 25 H 2.156072 1.087341 2.155900 2.461140 0.000000 26 H 1.087084 2.157491 3.405094 4.290933 2.487054 27 H 2.157401 3.399924 3.871648 4.959019 4.301170 28 H 3.394231 3.871328 3.398345 4.310371 4.958668 29 C 9.376509 9.010323 7.714160 7.672385 9.849764 30 H 9.747463 9.326321 7.997001 7.893776 10.141462 31 H 10.001435 9.755401 8.510941 8.561196 10.643357 32 H 9.725981 9.255049 7.938762 7.788350 10.025379 33 H 7.624438 7.465672 6.278448 6.487668 8.413270 34 H 7.682892 7.171659 5.915137 5.792649 7.906892 26 27 28 29 30 26 H 0.000000 27 H 2.487751 0.000000 28 H 4.289560 2.458416 0.000000 29 C 10.439989 9.064300 6.635435 0.000000 30 H 10.823193 9.497513 7.048608 1.098878 0.000000 31 H 11.041564 9.480077 7.063373 1.098937 1.760375 32 H 10.789614 9.581323 7.210707 1.095661 1.774168 33 H 8.662079 7.076037 4.622260 2.210098 2.582890 34 H 8.719903 7.752329 5.584263 2.715834 3.492957 31 32 33 34 31 H 0.000000 32 H 1.774133 0.000000 33 H 2.580193 3.110025 0.000000 34 H 3.479194 2.402086 3.056331 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2501139 0.3019007 0.2994913 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.7764043925 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000111 0.000055 -0.000077 Rot= 1.000000 -0.000012 -0.000003 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.940632127 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002478663 -0.001423031 -0.002670898 2 6 -0.004090119 0.003062997 0.004243901 3 6 0.002845651 -0.005387956 -0.002200336 4 1 -0.001227750 0.003757841 0.000621819 5 6 0.000008019 0.000001558 -0.000003696 6 1 0.000007955 0.000004492 -0.000006289 7 1 0.000005561 0.000003028 -0.000004488 8 1 0.000007012 -0.000001159 -0.000005507 9 14 -0.000001926 -0.000002912 0.000000667 10 6 0.000000574 -0.000007600 0.000000436 11 1 -0.000001218 -0.000010130 0.000000922 12 1 0.000000723 -0.000009141 -0.000000453 13 1 0.000003500 -0.000008363 -0.000002502 14 6 -0.000006068 -0.000000803 0.000004197 15 1 -0.000007721 -0.000003647 0.000005712 16 1 -0.000007080 0.000001952 0.000004737 17 1 -0.000005493 -0.000002859 0.000003862 18 6 -0.000001893 0.000002156 -0.000000232 19 6 -0.000002745 0.000004326 0.000002663 20 6 -0.000002785 0.000006654 0.000001228 21 6 -0.000001914 0.000003208 0.000002172 22 6 -0.000000914 -0.000000845 -0.000000022 23 6 0.000000109 -0.000002872 0.000001115 24 1 0.000000144 -0.000005785 -0.000000280 25 1 0.000000250 -0.000002897 0.000000278 26 1 -0.000002505 0.000004763 0.000001645 27 1 -0.000004056 0.000009748 0.000003248 28 1 -0.000003795 0.000007306 0.000003160 29 6 0.000002646 -0.000000470 -0.000001444 30 1 -0.000000792 -0.000002828 0.000000882 31 1 0.000000833 0.000002655 -0.000000927 32 1 0.000003648 -0.000001904 -0.000002715 33 1 -0.000001718 0.000003540 0.000001975 34 1 0.000005205 -0.000001023 -0.000004826 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387956 RMS 0.001072885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003093511 RMS 0.000372084 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 63 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.90D-08 DEPred=-1.65D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.82D-03 DXMaxT set to 6.48D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00011 0.00145 0.00162 0.00197 0.00251 Eigenvalues --- 0.00310 0.01013 0.01208 0.01977 0.02011 Eigenvalues --- 0.02059 0.02142 0.02185 0.02383 0.02435 Eigenvalues --- 0.02521 0.02640 0.02738 0.02778 0.03084 Eigenvalues --- 0.03191 0.03534 0.03921 0.03981 0.04389 Eigenvalues --- 0.04746 0.05016 0.05151 0.05291 0.05407 Eigenvalues --- 0.06970 0.07095 0.08381 0.08771 0.11281 Eigenvalues --- 0.11759 0.11949 0.12109 0.12401 0.13006 Eigenvalues --- 0.13121 0.13162 0.13287 0.14023 0.14426 Eigenvalues --- 0.14663 0.14797 0.15121 0.15161 0.15844 Eigenvalues --- 0.15947 0.16015 0.16120 0.16311 0.16712 Eigenvalues --- 0.17070 0.18235 0.18730 0.19304 0.19597 Eigenvalues --- 0.19914 0.20549 0.21623 0.22119 0.22367 Eigenvalues --- 0.27915 0.30978 0.31707 0.32597 0.33447 Eigenvalues --- 0.33664 0.33735 0.33817 0.33920 0.33950 Eigenvalues --- 0.33999 0.34057 0.34144 0.34212 0.34369 Eigenvalues --- 0.34600 0.34847 0.35083 0.35137 0.35148 Eigenvalues --- 0.35307 0.35361 0.35740 0.36611 0.41519 Eigenvalues --- 0.41888 0.46476 0.47063 0.50846 0.67434 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.69656896D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29994 -0.30641 -0.06839 0.09392 -0.01906 Iteration 1 RMS(Cart)= 0.00052516 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53015 0.00000 0.00000 0.00000 0.00000 2.53015 R2 2.84022 0.00000 0.00000 0.00000 0.00000 2.84022 R3 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R4 2.86235 0.00000 0.00000 0.00000 0.00000 2.86235 R5 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R6 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 R7 2.92202 0.00000 0.00000 0.00000 0.00000 2.92202 R8 3.63614 0.00000 0.00000 0.00001 0.00001 3.63615 R9 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 R10 2.06866 0.00000 0.00000 0.00000 0.00000 2.06866 R11 2.07368 0.00000 0.00000 0.00000 0.00000 2.07368 R12 3.57719 0.00000 0.00000 0.00000 0.00000 3.57720 R13 3.57999 0.00000 -0.00001 0.00000 0.00000 3.57999 R14 3.58572 0.00000 0.00000 0.00000 0.00000 3.58573 R15 2.07192 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 R17 2.07120 0.00000 0.00000 0.00000 0.00000 2.07120 R18 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R19 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R20 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R21 2.66211 0.00000 0.00000 0.00000 0.00000 2.66211 R22 2.65776 0.00000 0.00000 0.00000 0.00000 2.65776 R23 2.63634 0.00000 0.00000 0.00000 0.00000 2.63634 R24 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63988 0.00000 0.00000 0.00000 0.00000 2.63988 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R32 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R33 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R34 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 A1 2.17905 0.00000 0.00001 0.00000 0.00000 2.17905 A2 2.08010 0.00000 -0.00001 0.00000 -0.00001 2.08009 A3 2.02336 0.00000 0.00000 0.00000 0.00000 2.02336 A4 2.22110 0.00003 -0.00001 0.00000 -0.00001 2.22108 A5 2.05069 0.00009 0.00000 0.00000 0.00000 2.05069 A6 2.00917 -0.00002 0.00001 0.00000 0.00001 2.00918 A7 1.89829 0.00001 0.00000 -0.00001 0.00000 1.89828 A8 1.92694 0.00037 0.00000 0.00000 0.00000 1.92694 A9 1.96663 -0.00035 -0.00001 0.00001 -0.00001 1.96663 A10 1.85295 0.00107 0.00000 0.00000 0.00000 1.85295 A11 1.87738 -0.00104 0.00000 0.00001 0.00001 1.87739 A12 1.93700 -0.00002 0.00001 -0.00001 0.00000 1.93700 A13 1.93679 0.00000 -0.00001 0.00000 -0.00001 1.93679 A14 1.94857 0.00000 0.00000 0.00000 0.00000 1.94857 A15 1.94478 0.00000 -0.00001 0.00000 0.00000 1.94478 A16 1.88146 0.00000 0.00000 0.00000 0.00000 1.88146 A17 1.87026 0.00000 0.00000 0.00000 0.00000 1.87026 A18 1.87856 0.00000 0.00000 0.00000 0.00000 1.87856 A19 1.91461 0.00000 -0.00001 0.00000 -0.00001 1.91460 A20 1.94340 0.00000 -0.00001 0.00000 -0.00001 1.94340 A21 1.88918 0.00000 0.00003 0.00000 0.00003 1.88921 A22 1.90668 0.00000 0.00000 0.00000 0.00000 1.90668 A23 1.92270 0.00000 -0.00001 0.00000 -0.00001 1.92269 A24 1.88709 0.00000 -0.00001 0.00001 0.00000 1.88709 A25 1.94337 0.00000 -0.00001 0.00000 -0.00001 1.94336 A26 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A27 1.96353 0.00000 0.00001 0.00000 0.00001 1.96354 A28 1.87696 0.00000 0.00001 0.00000 0.00001 1.87697 A29 1.87960 0.00000 0.00000 0.00000 0.00000 1.87960 A30 1.87722 0.00000 -0.00001 0.00000 -0.00001 1.87721 A31 1.91904 0.00000 0.00001 0.00000 0.00000 1.91905 A32 1.95446 0.00000 0.00001 0.00001 0.00001 1.95447 A33 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94796 A34 1.87394 0.00000 0.00001 0.00000 0.00001 1.87394 A35 1.88284 0.00000 0.00000 0.00000 0.00000 1.88284 A36 1.88257 0.00000 -0.00001 0.00000 -0.00001 1.88255 A37 2.10143 0.00000 0.00001 0.00000 0.00002 2.10145 A38 2.13580 0.00000 -0.00001 0.00000 -0.00001 2.13579 A39 2.04595 0.00000 0.00000 0.00000 -0.00001 2.04594 A40 2.12273 0.00000 0.00000 0.00000 0.00001 2.12273 A41 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A42 2.06861 0.00000 -0.00001 0.00000 -0.00001 2.06860 A43 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A44 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A45 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A46 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A47 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A50 2.09558 0.00000 0.00000 0.00000 0.00000 2.09557 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12144 0.00000 0.00000 0.00000 0.00000 2.12144 A53 2.09008 0.00000 0.00000 0.00000 0.00000 2.09007 A54 2.07167 0.00000 0.00000 0.00000 0.00000 2.07167 A55 1.94549 0.00000 0.00000 0.00000 0.00000 1.94549 A56 1.94602 0.00000 0.00000 0.00000 0.00000 1.94602 A57 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A58 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A59 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A60 1.88289 0.00000 0.00000 0.00000 0.00000 1.88289 D1 -3.11263 -0.00079 0.00000 -0.00001 -0.00001 -3.11264 D2 -0.04667 0.00079 0.00000 0.00000 0.00000 -0.04666 D3 0.07024 -0.00079 -0.00001 -0.00001 -0.00002 0.07022 D4 3.13620 0.00079 0.00000 0.00000 0.00000 3.13620 D5 2.14013 0.00000 -0.00001 0.00000 0.00000 2.14013 D6 -2.06949 0.00000 0.00000 0.00000 0.00000 -2.06950 D7 0.03542 0.00000 0.00000 0.00000 0.00000 0.03542 D8 -1.04154 0.00000 0.00000 0.00000 0.00000 -1.04154 D9 1.03202 0.00000 0.00000 0.00000 0.00000 1.03203 D10 3.13694 0.00000 0.00000 0.00000 0.00001 3.13694 D11 -0.87266 0.00309 0.00000 0.00000 0.00000 -0.87266 D12 -2.89919 0.00159 0.00000 0.00001 0.00001 -2.89919 D13 1.20727 0.00159 0.00000 0.00001 0.00001 1.20728 D14 2.34302 0.00154 0.00000 -0.00001 -0.00002 2.34301 D15 0.31649 0.00003 0.00000 0.00000 -0.00001 0.31648 D16 -1.86023 0.00003 -0.00001 0.00000 -0.00001 -1.86024 D17 0.99870 0.00034 0.00002 -0.00002 0.00000 0.99870 D18 3.09806 0.00034 0.00003 -0.00002 0.00000 3.09807 D19 -1.08396 0.00034 0.00003 -0.00002 0.00001 -1.08395 D20 -1.05593 -0.00049 0.00002 -0.00001 0.00001 -1.05593 D21 1.04343 -0.00048 0.00003 -0.00001 0.00001 1.04345 D22 -3.13859 -0.00048 0.00003 -0.00001 0.00002 -3.13858 D23 -3.09094 0.00015 0.00001 -0.00002 0.00000 -3.09094 D24 -0.99157 0.00015 0.00002 -0.00002 0.00000 -0.99157 D25 1.10959 0.00015 0.00002 -0.00001 0.00000 1.10959 D26 1.04189 0.00037 -0.00005 0.00002 -0.00003 1.04186 D27 -1.07088 0.00037 -0.00004 0.00003 -0.00001 -1.07089 D28 3.14033 0.00037 -0.00004 0.00002 -0.00003 3.14030 D29 3.13394 -0.00052 -0.00005 0.00002 -0.00002 3.13391 D30 1.02117 -0.00052 -0.00004 0.00003 -0.00001 1.02116 D31 -1.05081 -0.00052 -0.00004 0.00002 -0.00003 -1.05083 D32 -1.12932 0.00015 -0.00004 0.00002 -0.00002 -1.12934 D33 3.04110 0.00015 -0.00003 0.00002 -0.00001 3.04109 D34 0.96912 0.00015 -0.00003 0.00001 -0.00002 0.96910 D35 -3.12563 0.00000 -0.00012 -0.00001 -0.00013 -3.12576 D36 -1.04667 0.00000 -0.00012 -0.00001 -0.00012 -1.04679 D37 1.04564 0.00000 -0.00012 -0.00001 -0.00013 1.04551 D38 -0.99086 0.00000 -0.00013 -0.00001 -0.00014 -0.99100 D39 1.08811 0.00000 -0.00013 -0.00001 -0.00014 1.08797 D40 -3.10277 0.00000 -0.00013 -0.00001 -0.00014 -3.10291 D41 1.07963 0.00000 -0.00014 0.00000 -0.00015 1.07948 D42 -3.12459 0.00000 -0.00014 0.00000 -0.00014 -3.12473 D43 -1.03229 0.00000 -0.00014 0.00000 -0.00015 -1.03243 D44 -3.08517 0.00000 0.00003 -0.00003 0.00001 -3.08516 D45 -1.00340 0.00000 0.00005 -0.00002 0.00003 -1.00337 D46 1.10924 0.00000 0.00003 -0.00002 0.00001 1.10925 D47 1.08061 0.00000 0.00005 -0.00002 0.00003 1.08064 D48 -3.12080 0.00000 0.00006 -0.00002 0.00004 -3.12076 D49 -1.00816 0.00000 0.00005 -0.00002 0.00003 -1.00813 D50 -1.01194 0.00000 0.00006 -0.00002 0.00004 -1.01190 D51 1.06983 0.00000 0.00007 -0.00002 0.00005 1.06989 D52 -3.10071 0.00000 0.00005 -0.00002 0.00004 -3.10067 D53 1.09015 0.00000 0.00076 0.00003 0.00079 1.09094 D54 -2.05212 0.00000 0.00082 0.00005 0.00087 -2.05125 D55 -3.09966 0.00000 0.00077 0.00002 0.00079 -3.09887 D56 0.04125 0.00000 0.00083 0.00004 0.00087 0.04212 D57 -1.01721 0.00000 0.00076 0.00002 0.00078 -1.01643 D58 2.12370 0.00000 0.00082 0.00004 0.00087 2.12457 D59 3.14092 0.00000 0.00007 0.00002 0.00010 3.14102 D60 0.00066 0.00000 0.00009 0.00003 0.00012 0.00078 D61 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 D62 -3.14029 0.00000 0.00003 0.00000 0.00004 -3.14025 D63 -3.13922 0.00000 -0.00007 -0.00002 -0.00009 -3.13931 D64 0.00069 0.00000 -0.00008 -0.00003 -0.00010 0.00059 D65 0.00171 0.00000 -0.00001 0.00000 -0.00001 0.00170 D66 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D67 -0.00132 0.00000 -0.00001 0.00000 -0.00001 -0.00133 D68 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D69 3.13895 0.00000 -0.00003 0.00000 -0.00003 3.13893 D70 -0.00151 0.00000 -0.00002 0.00000 -0.00002 -0.00153 D71 0.00100 0.00000 0.00000 -0.00001 -0.00001 0.00099 D72 -3.14063 0.00000 0.00001 0.00000 0.00000 -3.14063 D73 3.14146 0.00000 -0.00001 0.00000 -0.00002 3.14145 D74 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D75 0.00065 0.00000 0.00001 0.00001 0.00001 0.00066 D76 -3.14131 0.00000 0.00002 0.00000 0.00002 -3.14129 D77 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D78 0.00032 0.00000 0.00001 0.00000 0.00001 0.00033 D79 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00206 D80 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D81 3.13991 0.00000 -0.00001 0.00000 -0.00001 3.13990 D82 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002802 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-7.647513D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3389 -DE/DX = 0.0 ! ! R2 R(1,29) 1.503 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5463 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9242 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0947 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0973 -DE/DX = 0.0 ! ! R12 R(9,10) 1.893 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8944 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8975 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0962 -DE/DX = 0.0 ! ! R17 R(10,13) 1.096 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0951 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4064 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.397 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.8501 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.181 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.93 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.2594 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.496 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.1169 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7638 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.4056 -DE/DX = 0.0004 ! ! A9 A(2,3,9) 112.6797 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.1664 -DE/DX = 0.0011 ! ! A11 A(4,3,9) 107.5659 -DE/DX = -0.001 ! ! A12 A(5,3,9) 110.9817 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.97 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.6448 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4277 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.7998 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1579 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6334 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.6992 -DE/DX = 0.0 ! ! A20 A(3,9,14) 111.3488 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.2422 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.2445 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1628 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.1222 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3471 -DE/DX = 0.0 ! ! A26 A(9,10,12) 109.9951 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.502 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5421 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6929 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5567 -DE/DX = 0.0 ! ! A31 A(9,14,15) 109.953 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9824 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.6109 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3686 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.8788 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.8632 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4032 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3726 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2242 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6233 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8542 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5225 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9606 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9755 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0639 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6038 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1748 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2214 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0387 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0677 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8936 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5493 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7525 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6981 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4685 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4988 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4263 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4448 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8888 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8815 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.3406 -DE/DX = -0.0008 ! ! D2 D(29,1,2,34) -2.6739 -DE/DX = 0.0008 ! ! D3 D(33,1,2,3) 4.0246 -DE/DX = -0.0008 ! ! D4 D(33,1,2,34) 179.6912 -DE/DX = 0.0008 ! ! D5 D(2,1,29,30) 122.6204 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.5732 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 2.0293 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6757 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1306 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7332 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -49.9998 -DE/DX = 0.0031 ! ! D12 D(1,2,3,5) -166.1116 -DE/DX = 0.0016 ! ! D13 D(1,2,3,9) 69.1716 -DE/DX = 0.0016 ! ! D14 D(34,2,3,4) 134.2453 -DE/DX = 0.0015 ! ! D15 D(34,2,3,5) 18.1335 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -106.5834 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 57.2211 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 177.506 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -62.1065 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -60.5005 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 59.7844 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -179.8281 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -177.0978 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.8128 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 63.5747 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 59.6958 -DE/DX = 0.0004 ! ! D27 D(2,3,9,14) -61.3568 -DE/DX = 0.0004 ! ! D28 D(2,3,9,18) 179.9275 -DE/DX = 0.0004 ! ! D29 D(4,3,9,10) 179.5614 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 58.5087 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -60.2069 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -64.7051 -DE/DX = 0.0002 ! ! D33 D(5,3,9,14) 174.2423 -DE/DX = 0.0002 ! ! D34 D(5,3,9,18) 55.5266 -DE/DX = 0.0002 ! ! D35 D(3,9,10,11) -179.0856 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -59.9696 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.9106 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -56.7719 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 62.3441 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -177.7757 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.8582 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.0258 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.1457 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -176.7673 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -57.4905 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 63.5549 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 61.9144 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -178.8088 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -57.7634 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -57.9798 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 61.297 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -177.6576 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 62.4612 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -117.5778 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -177.5973 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 2.3637 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -58.2818 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 121.6792 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) 179.9614 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.0379 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) -0.0015 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.9251 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) -179.8639 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) 0.0396 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0982 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) -179.9982 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0758 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.9891 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.8488 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.0864 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0574 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9448 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9925 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0097 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0374 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.984 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9604 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0182 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1176 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9778 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.9037 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) -0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839824 RMS(Int)= 0.00512603 Iteration 2 RMS(Cart)= 0.00013305 RMS(Int)= 0.00512585 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00512585 Iteration 1 RMS(Cart)= 0.00502509 RMS(Int)= 0.00311289 Iteration 2 RMS(Cart)= 0.00302476 RMS(Int)= 0.00346422 Iteration 3 RMS(Cart)= 0.00182714 RMS(Int)= 0.00395726 Iteration 4 RMS(Cart)= 0.00110608 RMS(Int)= 0.00432600 Iteration 5 RMS(Cart)= 0.00067045 RMS(Int)= 0.00456907 Iteration 6 RMS(Cart)= 0.00040671 RMS(Int)= 0.00472258 Iteration 7 RMS(Cart)= 0.00024684 RMS(Int)= 0.00481776 Iteration 8 RMS(Cart)= 0.00014986 RMS(Int)= 0.00487625 Iteration 9 RMS(Cart)= 0.00009100 RMS(Int)= 0.00491201 Iteration 10 RMS(Cart)= 0.00005526 RMS(Int)= 0.00493382 Iteration 11 RMS(Cart)= 0.00003356 RMS(Int)= 0.00494709 Iteration 12 RMS(Cart)= 0.00002038 RMS(Int)= 0.00495517 Iteration 13 RMS(Cart)= 0.00001238 RMS(Int)= 0.00496008 Iteration 14 RMS(Cart)= 0.00000752 RMS(Int)= 0.00496306 Iteration 15 RMS(Cart)= 0.00000457 RMS(Int)= 0.00496487 Iteration 16 RMS(Cart)= 0.00000277 RMS(Int)= 0.00496597 Iteration 17 RMS(Cart)= 0.00000168 RMS(Int)= 0.00496664 Iteration 18 RMS(Cart)= 0.00000102 RMS(Int)= 0.00496705 Iteration 19 RMS(Cart)= 0.00000062 RMS(Int)= 0.00496729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112782 0.725330 0.122684 2 6 0 0.333096 -0.128223 1.052980 3 6 0 1.496069 0.074227 2.002104 4 1 0 2.346753 0.486361 1.437265 5 6 0 1.944455 -1.268910 2.623294 6 1 0 2.225154 -1.988229 1.843167 7 1 0 2.806678 -1.139754 3.285282 8 1 0 1.139384 -1.727110 3.211578 9 14 0 1.097233 1.366803 3.370534 10 6 0 -0.386054 0.779941 4.389750 11 1 0 -0.647129 1.505738 5.168963 12 1 0 -1.262392 0.660954 3.742051 13 1 0 -0.203683 -0.183465 4.879522 14 6 0 0.709518 3.064214 2.623938 15 1 0 0.542520 3.795542 3.423810 16 1 0 1.533825 3.438439 2.005081 17 1 0 -0.191172 3.034939 2.001736 18 6 0 2.624735 1.545822 4.481907 19 6 0 3.840285 2.021262 3.951890 20 6 0 4.978590 2.163470 4.745817 21 6 0 4.929059 1.832444 6.101739 22 6 0 3.737772 1.359527 6.652629 23 6 0 2.603456 1.218472 5.849546 24 1 0 1.686450 0.847554 6.301501 25 1 0 3.690667 1.099831 7.707452 26 1 0 5.813721 1.942754 6.723801 27 1 0 5.903130 2.532878 4.308706 28 1 0 3.904511 2.288646 2.898149 29 6 0 -1.281402 0.470238 -0.787383 30 1 0 -2.048286 1.250756 -0.685656 31 1 0 -0.976806 0.469088 -1.843313 32 1 0 -1.753025 -0.495078 -0.572185 33 1 0 0.415422 1.667849 -0.031655 34 1 0 -0.205878 -1.071681 1.174727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338958 0.000000 3 C 2.558233 1.514704 0.000000 4 H 2.799026 2.140142 1.101164 0.000000 5 C 3.802929 2.522605 1.546268 2.156267 0.000000 6 H 3.973589 2.768376 2.193296 2.510605 1.097638 7 H 4.690822 3.482094 2.199543 2.504186 1.094686 8 H 4.138073 2.804655 2.198833 3.083080 1.097344 9 Si 3.524792 2.861829 1.924169 2.464550 2.867601 10 C 4.276156 3.532134 3.121101 4.033806 3.570634 11 H 5.134150 4.535635 4.083077 4.891628 4.571150 12 H 3.798100 3.224823 3.313724 4.285843 3.906387 13 H 4.843726 3.864402 3.351879 4.336187 3.298977 14 C 3.521765 3.577884 3.153627 3.276287 4.505667 15 H 4.555553 4.589186 4.096180 4.260551 5.315536 16 H 3.689945 3.881923 3.364425 3.114166 4.765495 17 H 2.978469 3.343738 3.407726 3.640733 4.844621 18 C 5.212488 4.451020 3.096595 3.235672 3.440921 19 C 5.654114 5.032330 3.617729 3.303013 4.023006 20 C 7.025929 6.361566 4.901107 4.548161 5.048991 21 C 7.899048 7.103314 5.628833 5.498869 5.534062 22 C 7.607178 6.720215 5.320208 5.467848 5.134219 23 C 6.357522 5.474958 4.163942 4.479967 4.126749 24 H 6.436610 5.507330 4.372538 4.922118 4.251493 25 H 8.493244 7.554032 6.198316 6.441870 5.874424 26 H 8.954345 8.153797 6.665428 6.487557 6.488464 27 H 7.548590 6.979004 5.548654 5.008115 5.741543 28 H 5.126968 4.690512 3.392218 2.794462 4.071065 29 C 1.502986 2.520257 3.956313 4.255918 5.006347 30 H 2.162328 3.255060 4.601166 4.940391 5.765401 31 H 2.162716 3.234367 4.588927 4.669961 5.612930 32 H 2.159314 2.669764 4.184218 4.670042 4.947854 33 H 1.091404 2.099782 2.800644 2.698830 4.243967 34 H 2.084397 1.093356 2.212302 3.002057 2.600227 6 7 8 9 10 6 H 0.000000 7 H 1.771377 0.000000 8 H 1.766248 1.769263 0.000000 9 Si 3.855035 3.035177 3.098280 0.000000 10 C 4.578892 3.885694 3.162333 1.892973 0.000000 11 H 5.614155 4.740851 4.180226 2.509272 1.096410 12 H 4.773563 4.473089 3.428232 2.490799 1.096194 13 H 4.286709 3.538130 2.639830 2.524431 1.096032 14 C 5.332348 4.744345 4.846327 1.894448 3.088086 15 H 6.227495 5.431644 5.558865 2.491851 3.299870 16 H 5.472922 4.921272 5.319221 2.519276 4.054651 17 H 5.576377 5.297419 5.090305 2.513219 3.290229 18 C 4.428558 2.945731 3.812097 1.897488 3.108041 19 C 4.809509 3.391863 4.679019 2.879345 4.426573 20 C 5.765708 4.214457 5.677148 4.194165 5.551608 21 C 6.328039 4.612038 5.948537 4.728551 5.682350 22 C 6.051975 4.295622 5.302808 4.212439 4.739460 23 C 5.145592 3.489696 4.216495 2.904515 3.355665 24 H 5.311177 3.781783 4.059039 3.034363 2.820396 25 H 6.787760 5.035153 5.891818 5.060240 5.265846 26 H 7.221567 5.510678 6.903118 5.815615 6.725856 27 H 6.328253 4.911581 6.484170 5.033542 6.529410 28 H 4.714327 3.620639 4.885740 2.992282 4.786440 29 C 5.025912 5.990916 5.165291 4.873398 5.263105 30 H 5.928596 6.712195 5.849560 5.134241 5.361383 31 H 5.466359 6.573097 5.903682 5.682581 6.268707 32 H 4.887671 6.007208 4.919430 5.209185 5.302365 33 H 4.489654 4.960122 4.750624 3.482870 4.580346 34 H 2.682683 3.678936 2.527465 3.530704 3.714477 11 12 13 14 15 11 H 0.000000 12 H 1.768697 0.000000 13 H 1.770262 1.768544 0.000000 14 C 3.278184 3.303674 4.058203 0.000000 15 H 3.115129 3.631065 4.302141 1.096597 0.000000 16 H 4.301400 4.307008 4.939588 1.096591 1.767201 17 H 3.546502 3.132413 4.317398 1.095095 1.771755 18 C 3.343463 4.054644 3.338933 3.070117 3.242904 19 C 4.678025 5.285054 4.698404 3.557093 3.781824 20 C 5.679822 6.497305 5.690513 4.851669 4.908165 21 C 5.663098 6.728640 5.648252 5.605077 5.501526 22 C 4.631415 5.827617 4.589096 5.320398 5.154520 23 C 3.333469 4.438147 3.284266 4.171129 4.095479 24 H 2.676087 3.909127 2.580238 4.403686 4.275549 25 H 5.042337 6.360017 4.980964 6.211938 5.960477 26 H 6.659661 7.784935 6.643141 6.642246 6.489092 27 H 6.685877 7.427645 6.708018 5.485834 5.577948 28 H 5.146549 5.482558 5.187911 3.299194 3.721564 29 C 6.078867 4.533487 5.805395 4.725419 5.667318 30 H 6.025348 4.535425 6.035789 4.674133 5.484152 31 H 7.096150 5.595950 6.798533 5.434583 6.412194 32 H 6.179567 4.493301 5.676149 5.380323 6.296581 33 H 5.310529 4.250853 5.284913 3.014714 4.059984 34 H 4.774067 3.272522 3.809782 4.477029 5.413718 16 17 18 19 20 16 H 0.000000 17 H 1.771564 0.000000 18 C 3.302537 4.037084 0.000000 19 C 3.334399 4.591654 1.408732 0.000000 20 C 4.582967 5.917422 2.447810 1.395092 0.000000 21 C 5.557827 6.668792 2.831240 2.417215 1.396623 22 C 5.547879 6.314619 2.446547 2.782515 2.412858 23 C 4.566429 5.090691 1.406431 2.403189 2.784331 24 H 5.019482 5.176687 2.163071 3.396655 3.871689 25 H 6.529785 7.167183 3.426261 3.869841 3.400200 26 H 6.543768 7.716832 3.918325 3.403542 2.158374 27 H 5.021708 6.535647 3.428141 2.155086 1.087337 28 H 2.782040 4.258536 2.167465 1.089032 2.140839 29 C 4.953138 3.942776 6.646819 7.148292 8.524720 30 H 4.985734 3.722131 6.973370 7.534971 8.928098 31 H 5.470873 4.688839 7.357911 7.694023 9.041809 32 H 5.737442 4.639555 6.990987 7.621309 8.981295 33 H 2.921319 2.524197 5.026748 5.265285 6.625133 34 H 4.904818 4.189091 5.079482 5.800894 7.077966 21 22 23 24 25 21 C 0.000000 22 C 1.395097 0.000000 23 C 2.418469 1.396965 0.000000 24 H 3.394765 2.143205 1.087540 0.000000 25 H 2.156074 1.087343 2.155903 2.461144 0.000000 26 H 1.087086 2.157494 3.405100 4.290940 2.487056 27 H 2.157403 3.399926 3.871653 4.959026 4.301173 28 H 3.394232 3.871328 3.398347 4.310376 4.958670 29 C 9.374723 9.018688 7.726630 7.694335 9.863067 30 H 9.751432 9.345626 8.021758 7.932918 10.168708 31 H 9.993089 9.757108 8.518211 8.577538 10.648956 32 H 9.726709 9.262092 7.946937 7.802577 10.036429 33 H 7.616990 7.470791 6.291101 6.511317 8.422806 34 H 7.686155 7.174299 5.915327 5.792079 7.910438 26 27 28 29 30 26 H 0.000000 27 H 2.487755 0.000000 28 H 4.289561 2.458414 0.000000 29 C 10.436808 9.046663 6.616906 0.000000 30 H 10.825436 9.476946 7.025429 1.098939 0.000000 31 H 11.030792 9.457276 7.044111 1.098985 1.760467 32 H 10.790277 9.571223 7.197225 1.095707 1.774258 33 H 8.651785 7.049961 4.598139 2.210116 2.582933 34 H 8.724369 7.754653 5.581870 2.717377 3.499886 31 32 33 34 31 H 0.000000 32 H 1.774232 0.000000 33 H 2.580200 3.110079 0.000000 34 H 3.475178 2.403713 3.057187 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2459684 0.3018160 0.2995596 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.6795562538 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.004000 -0.000886 0.002692 Rot= 1.000000 -0.000146 -0.000285 -0.000226 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941130173 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002209907 -0.001486377 -0.002124048 2 6 -0.001275124 0.000920321 0.002318243 3 6 0.000318933 -0.001642820 -0.000571249 4 1 -0.000297322 0.000595810 0.000307525 5 6 0.000726250 0.000771750 -0.001884540 6 1 0.000072893 -0.000143062 0.000042117 7 1 -0.000013085 0.000077565 -0.000061487 8 1 -0.000085844 0.000349292 -0.000173029 9 14 -0.000725348 -0.000325937 0.000963944 10 6 -0.000002423 0.000218389 0.000196528 11 1 -0.000098432 -0.000056386 0.000047888 12 1 -0.000009656 0.000002509 -0.000020285 13 1 0.000017045 -0.000008981 -0.000005973 14 6 0.000038167 -0.000098036 -0.000114797 15 1 0.000036631 -0.000048097 0.000026705 16 1 -0.000009901 0.000067853 -0.000006819 17 1 0.000024006 -0.000077032 -0.000067079 18 6 0.000006550 0.000055281 -0.000014454 19 6 -0.000003093 -0.000016447 0.000046514 20 6 0.000008886 0.000004687 -0.000004760 21 6 0.000003569 0.000005984 -0.000002824 22 6 -0.000003357 -0.000006865 -0.000006158 23 6 0.000017835 -0.000015685 0.000007675 24 1 0.000000751 -0.000001894 0.000009230 25 1 -0.000000343 -0.000001679 0.000001059 26 1 -0.000003445 0.000006245 -0.000000191 27 1 -0.000003204 0.000009719 0.000004592 28 1 0.000023704 0.000022660 -0.000008714 29 6 -0.000200211 0.000154705 0.000220382 30 1 -0.000043810 -0.000063051 -0.000051525 31 1 0.000054873 0.000013262 0.000055487 32 1 0.000011562 0.000035315 -0.000022369 33 1 -0.000062466 0.000118619 0.000144256 34 1 -0.000734496 0.000562382 0.000748154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318243 RMS 0.000553845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922838 RMS 0.000311840 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00011 0.00145 0.00161 0.00197 0.00251 Eigenvalues --- 0.00310 0.01012 0.01208 0.01978 0.02011 Eigenvalues --- 0.02059 0.02142 0.02185 0.02381 0.02434 Eigenvalues --- 0.02521 0.02640 0.02738 0.02777 0.03084 Eigenvalues --- 0.03185 0.03535 0.03920 0.03976 0.04394 Eigenvalues --- 0.04750 0.05016 0.05149 0.05290 0.05407 Eigenvalues --- 0.06970 0.07095 0.08383 0.08772 0.11280 Eigenvalues --- 0.11756 0.11954 0.12108 0.12406 0.13004 Eigenvalues --- 0.13118 0.13161 0.13286 0.14023 0.14427 Eigenvalues --- 0.14673 0.14804 0.15120 0.15160 0.15845 Eigenvalues --- 0.15946 0.16015 0.16120 0.16310 0.16712 Eigenvalues --- 0.17072 0.18228 0.18731 0.19303 0.19598 Eigenvalues --- 0.19906 0.20544 0.21623 0.22116 0.22365 Eigenvalues --- 0.27917 0.30977 0.31706 0.32598 0.33447 Eigenvalues --- 0.33664 0.33736 0.33817 0.33920 0.33950 Eigenvalues --- 0.33999 0.34057 0.34144 0.34212 0.34369 Eigenvalues --- 0.34599 0.34847 0.35083 0.35137 0.35148 Eigenvalues --- 0.35307 0.35361 0.35740 0.36610 0.41519 Eigenvalues --- 0.41888 0.46476 0.47063 0.50846 0.67433 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.82799986D-04 EMin= 1.06603004D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04248130 RMS(Int)= 0.00067453 Iteration 2 RMS(Cart)= 0.00090209 RMS(Int)= 0.00006101 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00006101 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53026 -0.00021 0.00000 -0.00002 -0.00002 2.53024 R2 2.84023 -0.00001 0.00000 0.00000 0.00000 2.84023 R3 2.06245 0.00005 0.00000 0.00046 0.00046 2.06292 R4 2.86238 -0.00081 0.00000 -0.00340 -0.00340 2.85898 R5 2.06614 -0.00004 0.00000 -0.00004 -0.00004 2.06611 R6 2.08090 -0.00017 0.00000 -0.00049 -0.00049 2.08041 R7 2.92202 -0.00154 0.00000 -0.00091 -0.00091 2.92111 R8 3.63615 0.00070 0.00000 0.00089 0.00089 3.63704 R9 2.07424 0.00008 0.00000 -0.00008 -0.00008 2.07416 R10 2.06866 -0.00004 0.00000 0.00009 0.00009 2.06875 R11 2.07368 -0.00017 0.00000 0.00021 0.00021 2.07389 R12 3.57720 0.00014 0.00000 0.00023 0.00023 3.57743 R13 3.57999 -0.00009 0.00000 -0.00108 -0.00108 3.57891 R14 3.58573 0.00007 0.00000 -0.00071 -0.00071 3.58502 R15 2.07192 0.00003 0.00000 -0.00001 -0.00001 2.07191 R16 2.07151 0.00002 0.00000 0.00003 0.00003 2.07153 R17 2.07120 0.00000 0.00000 0.00020 0.00020 2.07140 R18 2.07227 -0.00002 0.00000 -0.00004 -0.00004 2.07223 R19 2.07226 0.00003 0.00000 -0.00001 -0.00001 2.07224 R20 2.06943 0.00002 0.00000 0.00015 0.00015 2.06958 R21 2.66212 0.00003 0.00000 -0.00003 -0.00003 2.66209 R22 2.65777 0.00002 0.00000 0.00005 0.00005 2.65782 R23 2.63634 0.00000 0.00000 0.00003 0.00003 2.63637 R24 2.05797 0.00002 0.00000 -0.00019 -0.00019 2.05778 R25 2.63923 -0.00001 0.00000 -0.00002 -0.00002 2.63921 R26 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R27 2.63635 0.00000 0.00000 0.00001 0.00001 2.63636 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63988 0.00000 0.00000 -0.00002 -0.00002 2.63986 R30 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R31 2.05515 0.00000 0.00000 0.00003 0.00003 2.05518 R32 2.07669 -0.00002 0.00000 -0.00007 -0.00007 2.07662 R33 2.07678 -0.00004 0.00000 -0.00008 -0.00008 2.07670 R34 2.07059 -0.00004 0.00000 -0.00021 -0.00021 2.07037 A1 2.17904 0.00004 0.00000 0.00098 0.00098 2.18002 A2 2.08014 -0.00006 0.00000 -0.00110 -0.00110 2.07904 A3 2.02333 0.00002 0.00000 0.00018 0.00018 2.02351 A4 2.22161 -0.00032 0.00000 -0.00204 -0.00241 2.21920 A5 2.05250 0.00014 0.00000 0.00064 0.00027 2.05277 A6 2.00870 0.00020 0.00000 0.00010 -0.00028 2.00842 A7 1.89837 0.00016 0.00000 0.00076 0.00041 1.89879 A8 1.93722 -0.00015 0.00000 -0.00750 -0.00756 1.92965 A9 1.95656 -0.00028 0.00000 -0.00133 -0.00134 1.95522 A10 1.88300 -0.00044 0.00000 -0.02759 -0.02770 1.85530 A11 1.84783 0.00013 0.00000 0.02971 0.02977 1.87760 A12 1.93683 0.00057 0.00000 0.00635 0.00640 1.94323 A13 1.93679 0.00033 0.00000 0.00086 0.00086 1.93765 A14 1.94857 -0.00007 0.00000 -0.00072 -0.00072 1.94786 A15 1.94478 -0.00055 0.00000 0.00004 0.00003 1.94481 A16 1.88146 -0.00006 0.00000 0.00044 0.00044 1.88190 A17 1.87026 0.00011 0.00000 -0.00003 -0.00003 1.87023 A18 1.87856 0.00025 0.00000 -0.00059 -0.00059 1.87797 A19 1.91460 0.00029 0.00000 -0.00067 -0.00068 1.91392 A20 1.94340 -0.00033 0.00000 -0.00886 -0.00886 1.93453 A21 1.88921 0.00003 0.00000 0.00457 0.00458 1.89379 A22 1.90668 0.00002 0.00000 0.00187 0.00185 1.90853 A23 1.92269 -0.00013 0.00000 -0.00027 -0.00028 1.92241 A24 1.88709 0.00011 0.00000 0.00344 0.00345 1.89054 A25 1.94336 0.00018 0.00000 0.00022 0.00022 1.94358 A26 1.91978 -0.00005 0.00000 -0.00025 -0.00025 1.91952 A27 1.96354 -0.00005 0.00000 0.00041 0.00041 1.96394 A28 1.87697 -0.00006 0.00000 0.00006 0.00006 1.87704 A29 1.87959 -0.00005 0.00000 -0.00022 -0.00022 1.87937 A30 1.87721 0.00002 0.00000 -0.00023 -0.00023 1.87698 A31 1.91904 -0.00007 0.00000 0.00265 0.00265 1.92170 A32 1.95447 0.00010 0.00000 -0.00041 -0.00042 1.95406 A33 1.94796 -0.00008 0.00000 -0.00258 -0.00258 1.94538 A34 1.87394 -0.00002 0.00000 0.00015 0.00015 1.87410 A35 1.88284 0.00009 0.00000 0.00088 0.00088 1.88373 A36 1.88256 -0.00002 0.00000 -0.00060 -0.00060 1.88195 A37 2.10145 0.00005 0.00000 0.00075 0.00075 2.10220 A38 2.13579 -0.00001 0.00000 -0.00064 -0.00064 2.13515 A39 2.04594 -0.00004 0.00000 -0.00011 -0.00011 2.04583 A40 2.12273 0.00002 0.00000 0.00003 0.00003 2.12276 A41 2.09185 0.00002 0.00000 0.00005 0.00005 2.09190 A42 2.06860 -0.00004 0.00000 -0.00009 -0.00009 2.06852 A43 2.09371 0.00000 0.00000 0.00007 0.00007 2.09377 A44 2.09397 0.00000 0.00000 -0.00020 -0.00020 2.09377 A45 2.09551 0.00000 0.00000 0.00014 0.00014 2.09565 A46 2.08748 0.00000 0.00000 -0.00008 -0.00008 2.08740 A47 2.09745 0.00000 0.00000 0.00001 0.00001 2.09745 A48 2.09826 0.00000 0.00000 0.00007 0.00007 2.09833 A49 2.09507 0.00001 0.00000 0.00000 0.00000 2.09507 A50 2.09557 0.00000 0.00000 0.00017 0.00017 2.09575 A51 2.09254 0.00000 0.00000 -0.00017 -0.00017 2.09237 A52 2.12144 0.00001 0.00000 0.00009 0.00009 2.12153 A53 2.09007 0.00000 0.00000 0.00011 0.00011 2.09019 A54 2.07167 -0.00001 0.00000 -0.00020 -0.00021 2.07147 A55 1.94550 0.00015 0.00000 0.00021 0.00021 1.94571 A56 1.94600 -0.00013 0.00000 -0.00007 -0.00007 1.94593 A57 1.94473 0.00001 0.00000 0.00001 0.00001 1.94474 A58 1.85782 0.00000 0.00000 -0.00020 -0.00020 1.85762 A59 1.88302 -0.00006 0.00000 0.00005 0.00005 1.88307 A60 1.88292 0.00003 0.00000 -0.00001 -0.00001 1.88291 D1 -3.13493 -0.00019 0.00000 0.03085 0.03085 -3.10409 D2 -0.02438 0.00044 0.00000 -0.02278 -0.02278 -0.04715 D3 0.04794 -0.00037 0.00000 0.02889 0.02888 0.07682 D4 -3.12469 0.00026 0.00000 -0.02474 -0.02474 3.13376 D5 2.14012 -0.00008 0.00000 -0.00507 -0.00507 2.13506 D6 -2.06950 -0.00007 0.00000 -0.00523 -0.00523 -2.07473 D7 0.03542 -0.00012 0.00000 -0.00528 -0.00528 0.03014 D8 -1.04154 0.00009 0.00000 -0.00319 -0.00319 -1.04473 D9 1.03202 0.00010 0.00000 -0.00335 -0.00335 1.02867 D10 3.13694 0.00005 0.00000 -0.00340 -0.00340 3.13354 D11 -0.78540 0.00139 0.00000 0.00000 0.00000 -0.78540 D12 -2.85443 0.00192 0.00000 0.03781 0.03785 -2.81659 D13 1.25192 0.00149 0.00000 0.03616 0.03619 1.28810 D14 2.38656 0.00077 0.00000 0.05247 0.05244 2.43900 D15 0.31753 0.00131 0.00000 0.09028 0.09029 0.40782 D16 -1.85930 0.00087 0.00000 0.08863 0.08863 -1.77067 D17 1.00845 -0.00008 0.00000 -0.00532 -0.00523 1.00322 D18 3.10782 0.00003 0.00000 -0.00466 -0.00457 3.10325 D19 -1.07420 -0.00008 0.00000 -0.00588 -0.00579 -1.07999 D20 -1.06984 0.00009 0.00000 0.01519 0.01506 -1.05478 D21 1.02953 0.00019 0.00000 0.01585 0.01572 1.04525 D22 3.13069 0.00009 0.00000 0.01463 0.01450 -3.13799 D23 -3.08679 -0.00012 0.00000 -0.00791 -0.00787 -3.09466 D24 -0.98742 -0.00002 0.00000 -0.00725 -0.00720 -0.99463 D25 1.11374 -0.00012 0.00000 -0.00847 -0.00842 1.10532 D26 1.05200 -0.00005 0.00000 -0.03532 -0.03534 1.01666 D27 -1.06075 -0.00005 0.00000 -0.03143 -0.03146 -1.09221 D28 -3.13274 -0.00002 0.00000 -0.03328 -0.03330 3.11714 D29 3.11949 0.00008 0.00000 -0.01683 -0.01684 3.10264 D30 1.00673 0.00007 0.00000 -0.01294 -0.01296 0.99377 D31 -1.06526 0.00011 0.00000 -0.01479 -0.01480 -1.08006 D32 -1.12504 -0.00008 0.00000 -0.02930 -0.02926 -1.15430 D33 3.04539 -0.00009 0.00000 -0.02541 -0.02538 3.02001 D34 0.97339 -0.00005 0.00000 -0.02726 -0.02722 0.94618 D35 -3.12576 0.00012 0.00000 -0.00626 -0.00625 -3.13202 D36 -1.04679 0.00013 0.00000 -0.00621 -0.00620 -1.05299 D37 1.04551 0.00009 0.00000 -0.00641 -0.00641 1.03910 D38 -0.99100 -0.00009 0.00000 -0.01647 -0.01648 -1.00748 D39 1.08797 -0.00008 0.00000 -0.01642 -0.01643 1.07154 D40 -3.10291 -0.00011 0.00000 -0.01663 -0.01663 -3.11955 D41 1.07948 -0.00002 0.00000 -0.01129 -0.01129 1.06819 D42 -3.12473 -0.00001 0.00000 -0.01124 -0.01124 -3.13597 D43 -1.03243 -0.00004 0.00000 -0.01145 -0.01145 -1.04388 D44 -3.08516 0.00007 0.00000 -0.02719 -0.02719 -3.11235 D45 -1.00337 0.00007 0.00000 -0.02550 -0.02549 -1.02887 D46 1.10925 0.00006 0.00000 -0.02839 -0.02839 1.08086 D47 1.08064 -0.00009 0.00000 -0.02187 -0.02187 1.05877 D48 -3.12076 -0.00009 0.00000 -0.02018 -0.02017 -3.14093 D49 -1.00813 -0.00011 0.00000 -0.02307 -0.02307 -1.03120 D50 -1.01190 -0.00001 0.00000 -0.02465 -0.02466 -1.03656 D51 1.06989 -0.00001 0.00000 -0.02296 -0.02296 1.04692 D52 -3.10067 -0.00003 0.00000 -0.02586 -0.02586 -3.12653 D53 1.09094 -0.00020 0.00000 0.01743 0.01743 1.10837 D54 -2.05125 -0.00020 0.00000 0.02019 0.02019 -2.03106 D55 -3.09887 0.00009 0.00000 0.01925 0.01925 -3.07962 D56 0.04212 0.00010 0.00000 0.02201 0.02201 0.06414 D57 -1.01643 0.00011 0.00000 0.02344 0.02343 -0.99299 D58 2.12457 0.00011 0.00000 0.02620 0.02619 2.15076 D59 3.14102 0.00000 0.00000 0.00273 0.00273 -3.13944 D60 0.00078 0.00001 0.00000 0.00300 0.00300 0.00378 D61 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00009 D62 -3.14025 0.00000 0.00000 0.00038 0.00038 -3.13986 D63 -3.13931 0.00000 0.00000 -0.00270 -0.00269 3.14118 D64 0.00059 -0.00001 0.00000 -0.00284 -0.00284 -0.00225 D65 0.00170 0.00000 0.00000 -0.00002 -0.00002 0.00168 D66 -3.14158 0.00000 0.00000 -0.00016 -0.00016 3.14144 D67 -0.00133 0.00000 0.00000 -0.00011 -0.00011 -0.00144 D68 3.14140 0.00000 0.00000 0.00024 0.00024 -3.14155 D69 3.13893 0.00000 0.00000 -0.00038 -0.00038 3.13854 D70 -0.00153 0.00000 0.00000 -0.00004 -0.00004 -0.00157 D71 0.00099 0.00000 0.00000 0.00003 0.00003 0.00102 D72 -3.14063 0.00000 0.00000 0.00012 0.00012 -3.14050 D73 3.14145 0.00000 0.00000 -0.00032 -0.00032 3.14113 D74 -0.00017 0.00000 0.00000 -0.00022 -0.00022 -0.00040 D75 0.00066 0.00000 0.00000 0.00006 0.00006 0.00072 D76 -3.14129 0.00000 0.00000 0.00008 0.00008 -3.14122 D77 -3.14090 0.00000 0.00000 -0.00004 -0.00004 -3.14094 D78 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D79 -0.00206 0.00000 0.00000 -0.00006 -0.00006 -0.00212 D80 3.14121 0.00000 0.00000 0.00008 0.00008 3.14130 D81 3.13990 0.00000 0.00000 -0.00008 -0.00008 3.13982 D82 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.155197 0.001800 NO RMS Displacement 0.042233 0.001200 NO Predicted change in Energy=-1.998262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118206 0.698671 0.111832 2 6 0 0.331826 -0.131819 1.060798 3 6 0 1.506376 0.091053 1.987969 4 1 0 2.352440 0.480745 1.401189 5 6 0 1.980370 -1.248994 2.595475 6 1 0 2.251359 -1.964176 1.808202 7 1 0 2.854867 -1.112549 3.239742 8 1 0 1.192494 -1.716149 3.199983 9 14 0 1.108085 1.380228 3.360421 10 6 0 -0.387393 0.799232 4.365312 11 1 0 -0.645027 1.519606 5.150675 12 1 0 -1.261170 0.696715 3.711342 13 1 0 -0.218853 -0.171318 4.846090 14 6 0 0.735451 3.076105 2.604173 15 1 0 0.539645 3.807680 3.397229 16 1 0 1.576308 3.453990 2.010324 17 1 0 -0.144966 3.040124 1.953806 18 6 0 2.625733 1.549726 4.486056 19 6 0 3.842614 2.041594 3.974440 20 6 0 4.974393 2.173947 4.779347 21 6 0 4.916809 1.816293 6.128158 22 6 0 3.723993 1.326743 6.660930 23 6 0 2.596319 1.195654 5.846897 24 1 0 1.678041 0.811443 6.284983 25 1 0 3.670356 1.046287 7.710111 26 1 0 5.796357 1.918975 6.758720 27 1 0 5.899981 2.556747 4.356216 28 1 0 3.913093 2.330157 2.926808 29 6 0 -1.321437 0.445581 -0.752547 30 1 0 -2.063816 1.249825 -0.654331 31 1 0 -1.050545 0.400781 -1.816636 32 1 0 -1.811313 -0.498583 -0.490058 33 1 0 0.431742 1.619167 -0.092961 34 1 0 -0.242053 -1.042851 1.250720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338947 0.000000 3 C 2.555066 1.512907 0.000000 4 H 2.795358 2.138687 1.100906 0.000000 5 C 3.790238 2.514163 1.545787 2.134655 0.000000 6 H 3.947564 2.756946 2.193463 2.480627 1.097597 7 H 4.680118 3.474962 2.198640 2.484209 1.094733 8 H 4.133518 2.797672 2.198517 3.067161 1.097457 9 Si 3.538594 2.859569 1.924639 2.489193 2.873818 10 C 4.263175 3.507698 3.120839 4.048968 3.596366 11 H 5.132388 4.517581 4.083137 4.911485 4.592047 12 H 3.776618 3.201482 3.316044 4.294371 3.941893 13 H 4.814584 3.825343 3.348747 4.347882 3.326144 14 C 3.548618 3.582694 3.143974 3.285989 4.500709 15 H 4.570836 4.584948 4.090709 4.282394 5.318689 16 H 3.750659 3.912591 3.363739 3.132669 4.756440 17 H 2.979259 3.329567 3.380107 3.618403 4.829630 18 C 5.233291 4.452190 3.101794 3.276251 3.438549 19 C 5.693090 5.053579 3.634375 3.358346 4.024607 20 C 7.063760 6.379467 4.915016 4.599297 5.044799 21 C 7.924433 7.106008 5.634596 5.541112 5.522545 22 C 7.618902 6.707882 5.318018 5.501068 5.118844 23 C 6.364481 5.458650 4.159260 4.509423 4.114297 24 H 6.430165 5.476692 4.360362 4.941217 4.236658 25 H 8.497523 7.533066 6.191784 6.469872 5.855242 26 H 8.980664 8.156787 6.671229 6.529335 6.475368 27 H 7.595118 7.006605 5.567046 5.062314 5.739967 28 H 5.180465 4.729566 3.418668 2.860678 4.081117 29 C 1.502987 2.520890 3.953815 4.258777 4.998277 30 H 2.162446 3.254182 4.590291 4.931527 5.758539 31 H 2.162633 3.236393 4.594432 4.684132 5.601333 32 H 2.159235 2.670713 4.182744 4.676829 4.945755 33 H 1.091649 2.099308 2.796470 2.686554 4.225197 34 H 2.084539 1.093338 2.210493 3.012537 2.605768 6 7 8 9 10 6 H 0.000000 7 H 1.771665 0.000000 8 H 1.766286 1.769010 0.000000 9 Si 3.860246 3.046267 3.101680 0.000000 10 C 4.597635 3.928621 3.190796 1.893097 0.000000 11 H 5.630089 4.777987 4.201404 2.509549 1.096407 12 H 4.800014 4.520796 3.479061 2.490723 1.096208 13 H 4.306396 3.593608 2.662343 2.524930 1.096140 14 C 5.323155 4.737161 4.850730 1.893876 3.089747 15 H 6.226499 5.440010 5.565771 2.493392 3.293530 16 H 5.463796 4.898924 5.319111 2.518429 4.055839 17 H 5.550368 5.281791 5.095478 2.510769 3.300868 18 C 4.433798 2.948476 3.791319 1.897113 3.107531 19 C 4.823988 3.385859 4.662998 2.879595 4.425969 20 C 5.776390 4.202836 5.650664 4.194243 5.550677 21 C 6.329185 4.601377 5.909558 4.728308 5.681250 22 C 6.045475 4.290694 5.257931 4.211792 4.738315 23 C 5.139511 3.491691 4.177975 2.903699 3.354814 24 H 5.298521 3.789480 4.017674 3.033385 2.819806 25 H 6.775616 5.030884 5.840557 5.059303 5.264413 26 H 7.221738 5.497791 6.861071 5.815374 6.724655 27 H 6.343781 4.897241 6.461807 5.033693 6.528400 28 H 4.738558 3.615244 4.883531 2.993068 4.786147 29 C 5.012907 5.983950 5.159014 4.867510 5.214402 30 H 5.917314 6.703585 5.852887 5.118222 5.311331 31 H 5.443808 6.565772 5.888895 5.693938 6.230170 32 H 4.892368 6.005130 4.911387 5.184497 5.223646 33 H 4.445872 4.943755 4.748322 3.527093 4.606460 34 H 2.716014 3.681301 2.512147 3.484972 3.621474 11 12 13 14 15 11 H 0.000000 12 H 1.768745 0.000000 13 H 1.770203 1.768491 0.000000 14 C 3.288325 3.297546 4.059883 0.000000 15 H 3.116617 3.608282 4.301970 1.096576 0.000000 16 H 4.305575 4.306658 4.940347 1.096583 1.767278 17 H 3.575193 3.134710 4.322514 1.095174 1.772373 18 C 3.337738 4.054112 3.344143 3.073188 3.261237 19 C 4.668503 5.284555 4.706619 3.549972 3.789701 20 C 5.669562 6.496545 5.698643 4.849114 4.924056 21 C 5.654867 6.727695 5.654142 5.611537 5.530205 22 C 4.626706 5.826565 4.591717 5.333754 5.191037 23 C 3.331065 4.437314 3.285638 4.184995 4.129583 24 H 2.680446 3.908420 2.575740 4.423294 4.314221 25 H 5.039571 6.358640 4.981076 6.229320 6.002299 26 H 6.651070 7.783901 6.649077 6.649209 6.519191 27 H 6.674126 7.426820 6.717324 5.478299 5.587280 28 H 5.136053 5.482392 5.197499 3.279931 3.712752 29 C 6.038136 4.471354 5.739425 4.734767 5.655791 30 H 5.981959 4.473172 5.973120 4.667874 5.453051 31 H 7.068213 5.539899 6.738764 5.467239 6.428068 32 H 6.103373 4.402630 5.578307 5.370164 6.259544 33 H 5.353976 4.264925 5.293708 3.080494 4.121002 34 H 4.683825 3.181092 3.699567 4.444452 5.361549 16 17 18 19 20 16 H 0.000000 17 H 1.771233 0.000000 18 C 3.294960 4.038608 0.000000 19 C 3.314929 4.580482 1.408716 0.000000 20 C 4.566506 5.911158 2.447831 1.395105 0.000000 21 C 5.549554 6.674170 2.831358 2.417263 1.396612 22 C 5.546698 6.329419 2.446625 2.782501 2.412801 23 C 4.567252 5.106160 1.406457 2.403115 2.784234 24 H 5.026541 5.200911 2.163174 3.396654 3.871602 25 H 6.532200 7.187984 3.426254 3.869826 3.400222 26 H 6.535468 7.722920 3.918443 3.403581 2.158368 27 H 5.000240 6.522776 3.428067 2.154970 1.087331 28 H 2.750183 4.233041 2.167400 1.088930 2.140715 29 C 5.008085 3.929387 6.651485 7.180465 8.557253 30 H 5.020880 3.699937 6.964581 7.545749 8.939533 31 H 5.555904 4.690676 7.386408 7.757050 9.107744 32 H 5.775008 4.612117 6.974572 7.638790 8.997491 33 H 3.016690 2.557531 5.077974 5.325058 6.684523 34 H 4.909686 4.144206 5.041136 5.798013 7.071797 21 22 23 24 25 21 C 0.000000 22 C 1.395104 0.000000 23 C 2.418466 1.396955 0.000000 24 H 3.394693 2.143080 1.087554 0.000000 25 H 2.156184 1.087343 2.155791 2.460785 0.000000 26 H 1.087086 2.157543 3.405122 4.290872 2.487289 27 H 2.157470 3.399932 3.871548 4.958933 4.301318 28 H 3.394134 3.871210 3.398222 4.310371 4.958551 29 C 9.388220 9.010686 7.711296 7.658822 9.843548 30 H 9.749470 9.328327 7.999109 7.896059 10.143276 31 H 10.036570 9.773574 8.524153 8.558625 10.651878 32 H 9.717358 9.225403 7.902825 7.732589 9.983891 33 H 7.671833 7.519274 6.336140 6.548577 8.467866 34 H 7.653625 7.114413 5.847402 5.698155 7.835508 26 27 28 29 30 26 H 0.000000 27 H 2.487874 0.000000 28 H 4.289441 2.458103 0.000000 29 C 10.452417 9.094248 6.670051 0.000000 30 H 10.825128 9.499246 7.050895 1.098900 0.000000 31 H 11.077983 9.542646 7.131652 1.098943 1.760269 32 H 10.782671 9.606532 7.241931 1.095593 1.774168 33 H 8.707153 7.111672 4.663081 2.210428 2.584445 34 H 8.693266 7.766968 5.608181 2.719114 3.493480 31 32 33 34 31 H 0.000000 32 H 1.774101 0.000000 33 H 2.579282 3.110280 0.000000 34 H 3.485170 2.406057 3.057094 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2544236 0.3011982 0.2989862 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5539788889 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.009126 0.004763 -0.004253 Rot= 1.000000 -0.000450 0.000525 -0.000267 Ang= -0.08 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941302501 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002329466 -0.001679159 -0.002586430 2 6 -0.004006329 0.003533334 0.004233429 3 6 0.002940202 -0.005549522 -0.002282586 4 1 -0.001286891 0.003797663 0.000660110 5 6 -0.000002845 -0.000072721 0.000135829 6 1 -0.000023585 0.000026415 -0.000026048 7 1 -0.000008989 0.000007323 0.000005683 8 1 0.000021405 -0.000012515 0.000006432 9 14 0.000016325 -0.000044101 -0.000118880 10 6 -0.000020863 -0.000009651 0.000007072 11 1 0.000000727 -0.000007704 -0.000007865 12 1 -0.000003143 -0.000000372 0.000027437 13 1 0.000012458 0.000008458 -0.000015992 14 6 -0.000012797 0.000014674 0.000035216 15 1 -0.000022826 -0.000003227 -0.000019863 16 1 0.000005431 -0.000010490 -0.000004074 17 1 -0.000005540 -0.000023542 -0.000009273 18 6 0.000028678 0.000002556 0.000035749 19 6 0.000007583 0.000008682 0.000034258 20 6 -0.000030283 0.000015518 -0.000016590 21 6 -0.000003932 -0.000002702 -0.000000030 22 6 -0.000014679 -0.000007117 -0.000014091 23 6 0.000004502 -0.000015716 0.000033998 24 1 -0.000003566 0.000002905 -0.000026576 25 1 0.000015127 0.000008122 0.000000329 26 1 -0.000006865 0.000004567 0.000002774 27 1 0.000005948 0.000004025 0.000015463 28 1 -0.000011207 0.000021796 -0.000028406 29 6 0.000057603 0.000003615 -0.000049094 30 1 -0.000005928 -0.000006954 0.000015071 31 1 -0.000003802 -0.000003845 0.000006298 32 1 -0.000023755 -0.000007382 -0.000004524 33 1 0.000002065 0.000083286 0.000059127 34 1 0.000050304 -0.000086217 -0.000103950 ------------------------------------------------------------------- Cartesian Forces: Max 0.005549522 RMS 0.001096584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003081992 RMS 0.000372238 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.72D-04 DEPred=-2.00D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.0902D+00 6.2371D-01 Trust test= 8.62D-01 RLast= 2.08D-01 DXMaxT set to 6.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00147 0.00161 0.00200 0.00251 Eigenvalues --- 0.00311 0.01119 0.01212 0.01979 0.02011 Eigenvalues --- 0.02059 0.02142 0.02185 0.02390 0.02434 Eigenvalues --- 0.02521 0.02640 0.02738 0.02779 0.03083 Eigenvalues --- 0.03186 0.03530 0.03911 0.03991 0.04408 Eigenvalues --- 0.04741 0.05016 0.05150 0.05293 0.05404 Eigenvalues --- 0.06971 0.07094 0.08375 0.08767 0.11281 Eigenvalues --- 0.11760 0.11953 0.12108 0.12404 0.13008 Eigenvalues --- 0.13122 0.13164 0.13286 0.14016 0.14428 Eigenvalues --- 0.14655 0.14783 0.15130 0.15162 0.15841 Eigenvalues --- 0.15945 0.16015 0.16119 0.16314 0.16711 Eigenvalues --- 0.17074 0.18225 0.18730 0.19302 0.19590 Eigenvalues --- 0.19904 0.20551 0.21616 0.22120 0.22370 Eigenvalues --- 0.27931 0.30945 0.31698 0.32585 0.33443 Eigenvalues --- 0.33664 0.33737 0.33817 0.33920 0.33950 Eigenvalues --- 0.34000 0.34055 0.34144 0.34211 0.34368 Eigenvalues --- 0.34600 0.34843 0.35083 0.35137 0.35148 Eigenvalues --- 0.35307 0.35361 0.35739 0.36603 0.41519 Eigenvalues --- 0.41888 0.46476 0.47063 0.50846 0.67434 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.34611819D-06 EMin= 1.07279670D-04 Quartic linear search produced a step of -0.09560. Iteration 1 RMS(Cart)= 0.02114537 RMS(Int)= 0.00015448 Iteration 2 RMS(Cart)= 0.00025702 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000516 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53024 0.00002 0.00000 0.00006 0.00006 2.53030 R2 2.84023 0.00000 0.00000 0.00002 0.00002 2.84025 R3 2.06292 0.00006 -0.00004 0.00007 0.00002 2.06294 R4 2.85898 0.00002 0.00032 -0.00010 0.00022 2.85921 R5 2.06611 0.00003 0.00000 0.00007 0.00007 2.06618 R6 2.08041 0.00000 0.00005 -0.00007 -0.00003 2.08038 R7 2.92111 0.00010 0.00009 -0.00024 -0.00015 2.92096 R8 3.63704 -0.00009 -0.00008 0.00014 0.00005 3.63709 R9 2.07416 -0.00001 0.00001 -0.00002 -0.00001 2.07414 R10 2.06875 -0.00001 -0.00001 -0.00002 -0.00002 2.06872 R11 2.07389 0.00000 -0.00002 0.00001 -0.00001 2.07388 R12 3.57743 0.00001 -0.00002 0.00003 0.00001 3.57744 R13 3.57891 -0.00001 0.00010 -0.00015 -0.00004 3.57886 R14 3.58502 0.00003 0.00007 0.00003 0.00010 3.58512 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07153 -0.00001 0.00000 -0.00009 -0.00009 2.07144 R17 2.07140 -0.00002 -0.00002 0.00000 -0.00002 2.07139 R18 2.07223 -0.00002 0.00000 -0.00009 -0.00009 2.07214 R19 2.07224 0.00001 0.00000 0.00004 0.00004 2.07228 R20 2.06958 0.00001 -0.00001 -0.00005 -0.00006 2.06952 R21 2.66209 0.00000 0.00000 -0.00003 -0.00002 2.66206 R22 2.65782 -0.00001 0.00000 0.00005 0.00005 2.65787 R23 2.63637 -0.00002 0.00000 -0.00006 -0.00007 2.63630 R24 2.05778 0.00003 0.00002 0.00003 0.00004 2.05782 R25 2.63921 0.00000 0.00000 -0.00005 -0.00005 2.63916 R26 2.05476 0.00000 0.00000 0.00002 0.00002 2.05478 R27 2.63636 -0.00001 0.00000 0.00000 0.00000 2.63636 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05429 R29 2.63986 -0.00001 0.00000 -0.00005 -0.00005 2.63981 R30 2.05478 0.00000 0.00000 -0.00002 -0.00002 2.05476 R31 2.05518 -0.00001 0.00000 -0.00002 -0.00003 2.05515 R32 2.07662 0.00000 0.00001 0.00003 0.00004 2.07666 R33 2.07670 -0.00001 0.00001 -0.00004 -0.00003 2.07667 R34 2.07037 0.00002 0.00002 0.00002 0.00004 2.07041 A1 2.18002 0.00004 -0.00009 0.00015 0.00006 2.18008 A2 2.07904 -0.00005 0.00010 -0.00021 -0.00011 2.07894 A3 2.02351 0.00000 -0.00002 0.00011 0.00009 2.02359 A4 2.21920 -0.00012 0.00023 -0.00043 -0.00017 2.21903 A5 2.05277 0.00015 -0.00003 0.00000 0.00001 2.05278 A6 2.00842 0.00008 0.00003 0.00049 0.00055 2.00898 A7 1.89879 -0.00001 -0.00004 -0.00018 -0.00019 1.89859 A8 1.92965 0.00043 0.00072 0.00021 0.00094 1.93059 A9 1.95522 -0.00043 0.00013 -0.00021 -0.00008 1.95514 A10 1.85530 0.00112 0.00265 -0.00042 0.00224 1.85754 A11 1.87760 -0.00109 -0.00285 -0.00015 -0.00300 1.87460 A12 1.94323 0.00001 -0.00061 0.00071 0.00009 1.94332 A13 1.93765 -0.00005 -0.00008 -0.00008 -0.00016 1.93749 A14 1.94786 0.00000 0.00007 -0.00009 -0.00002 1.94784 A15 1.94481 0.00003 0.00000 0.00003 0.00002 1.94484 A16 1.88190 0.00003 -0.00004 0.00029 0.00025 1.88215 A17 1.87023 0.00001 0.00000 -0.00008 -0.00008 1.87014 A18 1.87797 -0.00002 0.00006 -0.00006 0.00000 1.87797 A19 1.91392 0.00005 0.00007 0.00052 0.00058 1.91450 A20 1.93453 -0.00006 0.00085 -0.00104 -0.00019 1.93434 A21 1.89379 0.00001 -0.00044 0.00068 0.00024 1.89403 A22 1.90853 0.00000 -0.00018 -0.00003 -0.00021 1.90832 A23 1.92241 -0.00002 0.00003 -0.00029 -0.00027 1.92215 A24 1.89054 0.00003 -0.00033 0.00016 -0.00017 1.89038 A25 1.94358 -0.00001 -0.00002 -0.00051 -0.00053 1.94305 A26 1.91952 0.00004 0.00002 0.00014 0.00016 1.91969 A27 1.96394 -0.00002 -0.00004 0.00044 0.00041 1.96435 A28 1.87704 -0.00001 -0.00001 0.00035 0.00035 1.87738 A29 1.87937 0.00001 0.00002 -0.00013 -0.00011 1.87926 A30 1.87698 0.00000 0.00002 -0.00029 -0.00027 1.87671 A31 1.92170 0.00004 -0.00025 0.00071 0.00046 1.92215 A32 1.95406 -0.00002 0.00004 0.00050 0.00054 1.95459 A33 1.94538 -0.00003 0.00025 -0.00089 -0.00064 1.94474 A34 1.87410 0.00000 -0.00001 0.00030 0.00028 1.87438 A35 1.88373 0.00000 -0.00008 -0.00016 -0.00025 1.88348 A36 1.88195 0.00001 0.00006 -0.00045 -0.00040 1.88156 A37 2.10220 -0.00002 -0.00007 0.00017 0.00009 2.10229 A38 2.13515 0.00000 0.00006 -0.00016 -0.00010 2.13505 A39 2.04583 0.00002 0.00001 -0.00001 0.00000 2.04583 A40 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A41 2.09190 0.00000 -0.00001 0.00016 0.00016 2.09206 A42 2.06852 0.00001 0.00001 -0.00013 -0.00012 2.06839 A43 2.09377 0.00000 -0.00001 0.00004 0.00004 2.09381 A44 2.09377 0.00002 0.00002 0.00004 0.00006 2.09382 A45 2.09565 -0.00001 -0.00001 -0.00008 -0.00009 2.09555 A46 2.08740 0.00001 0.00001 0.00002 0.00003 2.08743 A47 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746 A48 2.09833 -0.00001 -0.00001 -0.00003 -0.00004 2.09829 A49 2.09507 0.00000 0.00000 -0.00005 -0.00005 2.09502 A50 2.09575 -0.00002 -0.00002 -0.00008 -0.00010 2.09565 A51 2.09237 0.00002 0.00002 0.00013 0.00015 2.09252 A52 2.12153 -0.00001 -0.00001 0.00003 0.00002 2.12155 A53 2.09019 -0.00002 -0.00001 -0.00025 -0.00026 2.08992 A54 2.07147 0.00003 0.00002 0.00022 0.00024 2.07171 A55 1.94571 -0.00002 -0.00002 0.00005 0.00003 1.94574 A56 1.94593 0.00001 0.00001 -0.00002 -0.00001 1.94591 A57 1.94474 0.00003 0.00000 0.00011 0.00011 1.94485 A58 1.85762 0.00001 0.00002 0.00004 0.00006 1.85768 A59 1.88307 -0.00002 0.00000 -0.00016 -0.00017 1.88291 A60 1.88291 -0.00001 0.00000 -0.00003 -0.00003 1.88289 D1 -3.10409 -0.00084 -0.00295 -0.00061 -0.00355 -3.10764 D2 -0.04715 0.00077 0.00218 0.00037 0.00254 -0.04461 D3 0.07682 -0.00086 -0.00276 -0.00210 -0.00486 0.07196 D4 3.13376 0.00075 0.00236 -0.00113 0.00124 3.13500 D5 2.13506 -0.00001 0.00048 -0.00036 0.00012 2.13518 D6 -2.07473 -0.00001 0.00050 -0.00029 0.00021 -2.07452 D7 0.03014 0.00000 0.00051 -0.00026 0.00024 0.03038 D8 -1.04473 0.00000 0.00030 0.00108 0.00139 -1.04334 D9 1.02867 0.00001 0.00032 0.00115 0.00147 1.03014 D10 3.13354 0.00002 0.00033 0.00118 0.00150 3.13504 D11 -0.78540 0.00308 0.00000 0.00000 0.00000 -0.78540 D12 -2.81659 0.00149 -0.00362 0.00049 -0.00313 -2.81971 D13 1.28810 0.00146 -0.00346 -0.00043 -0.00389 1.28421 D14 2.43900 0.00151 -0.00501 -0.00093 -0.00594 2.43306 D15 0.40782 -0.00009 -0.00863 -0.00044 -0.00907 0.39875 D16 -1.77067 -0.00011 -0.00847 -0.00136 -0.00984 -1.78051 D17 1.00322 0.00036 0.00050 -0.00177 -0.00128 1.00194 D18 3.10325 0.00036 0.00044 -0.00152 -0.00109 3.10216 D19 -1.07999 0.00036 0.00055 -0.00163 -0.00109 -1.08108 D20 -1.05478 -0.00051 -0.00144 -0.00142 -0.00285 -1.05763 D21 1.04525 -0.00051 -0.00150 -0.00117 -0.00266 1.04259 D22 -3.13799 -0.00050 -0.00139 -0.00129 -0.00266 -3.14065 D23 -3.09466 0.00013 0.00075 -0.00138 -0.00063 -3.09529 D24 -0.99463 0.00014 0.00069 -0.00112 -0.00044 -0.99506 D25 1.10532 0.00014 0.00081 -0.00124 -0.00043 1.10488 D26 1.01666 0.00042 0.00338 -0.00258 0.00080 1.01747 D27 -1.09221 0.00042 0.00301 -0.00220 0.00081 -1.09140 D28 3.11714 0.00042 0.00318 -0.00221 0.00098 3.11812 D29 3.10264 -0.00056 0.00161 -0.00302 -0.00141 3.10123 D30 0.99377 -0.00055 0.00124 -0.00265 -0.00141 0.99236 D31 -1.08006 -0.00055 0.00142 -0.00265 -0.00124 -1.08130 D32 -1.15430 0.00016 0.00280 -0.00322 -0.00043 -1.15473 D33 3.02001 0.00016 0.00243 -0.00285 -0.00043 3.01958 D34 0.94618 0.00016 0.00260 -0.00286 -0.00026 0.94592 D35 -3.13202 0.00002 0.00060 -0.00650 -0.00590 -3.13792 D36 -1.05299 0.00002 0.00059 -0.00629 -0.00570 -1.05869 D37 1.03910 0.00003 0.00061 -0.00627 -0.00566 1.03344 D38 -1.00748 -0.00002 0.00158 -0.00748 -0.00591 -1.01339 D39 1.07154 -0.00003 0.00157 -0.00728 -0.00570 1.06584 D40 -3.11955 -0.00002 0.00159 -0.00726 -0.00567 -3.12521 D41 1.06819 -0.00001 0.00108 -0.00748 -0.00640 1.06179 D42 -3.13597 -0.00001 0.00107 -0.00727 -0.00620 3.14101 D43 -1.04388 0.00000 0.00109 -0.00725 -0.00616 -1.05004 D44 -3.11235 0.00000 0.00260 -0.00031 0.00229 -3.11007 D45 -1.02887 0.00002 0.00244 0.00086 0.00330 -1.02557 D46 1.08086 0.00000 0.00271 0.00000 0.00271 1.08357 D47 1.05877 -0.00002 0.00209 -0.00027 0.00182 1.06059 D48 -3.14093 -0.00001 0.00193 0.00091 0.00284 -3.13810 D49 -1.03120 -0.00003 0.00221 0.00004 0.00225 -1.02896 D50 -1.03656 -0.00001 0.00236 0.00001 0.00237 -1.03419 D51 1.04692 0.00001 0.00220 0.00118 0.00338 1.05030 D52 -3.12653 -0.00001 0.00247 0.00032 0.00279 -3.12374 D53 1.10837 -0.00003 -0.00167 0.03382 0.03215 1.14052 D54 -2.03106 -0.00003 -0.00193 0.03672 0.03479 -1.99627 D55 -3.07962 0.00002 -0.00184 0.03469 0.03285 -3.04677 D56 0.06414 0.00002 -0.00210 0.03759 0.03549 0.09962 D57 -0.99299 0.00003 -0.00224 0.03458 0.03234 -0.96066 D58 2.15076 0.00002 -0.00250 0.03748 0.03497 2.18573 D59 -3.13944 0.00000 -0.00026 0.00336 0.00310 -3.13635 D60 0.00378 0.00000 -0.00029 0.00412 0.00383 0.00762 D61 0.00009 0.00000 -0.00001 0.00060 0.00059 0.00069 D62 -3.13986 0.00000 -0.00004 0.00136 0.00133 -3.13854 D63 3.14118 0.00000 0.00026 -0.00332 -0.00306 3.13812 D64 -0.00225 0.00000 0.00027 -0.00365 -0.00338 -0.00563 D65 0.00168 0.00000 0.00000 -0.00051 -0.00051 0.00118 D66 3.14144 0.00000 0.00002 -0.00084 -0.00082 3.14061 D67 -0.00144 0.00000 0.00001 -0.00023 -0.00022 -0.00166 D68 -3.14155 0.00000 -0.00002 -0.00004 -0.00006 3.14158 D69 3.13854 0.00000 0.00004 -0.00098 -0.00094 3.13760 D70 -0.00157 0.00000 0.00000 -0.00079 -0.00079 -0.00235 D71 0.00102 0.00000 0.00000 -0.00026 -0.00026 0.00076 D72 -3.14050 0.00000 -0.00001 0.00012 0.00011 -3.14039 D73 3.14113 0.00000 0.00003 -0.00045 -0.00042 3.14071 D74 -0.00040 0.00000 0.00002 -0.00007 -0.00005 -0.00044 D75 0.00072 0.00000 -0.00001 0.00035 0.00034 0.00107 D76 -3.14122 0.00001 -0.00001 0.00070 0.00069 -3.14053 D77 -3.14094 0.00000 0.00000 -0.00003 -0.00003 -3.14097 D78 0.00031 0.00000 0.00000 0.00031 0.00031 0.00062 D79 -0.00212 0.00000 0.00001 0.00004 0.00005 -0.00207 D80 3.14130 0.00000 -0.00001 0.00037 0.00036 -3.14153 D81 3.13982 0.00000 0.00001 -0.00030 -0.00029 3.13953 D82 0.00005 0.00000 -0.00001 0.00002 0.00002 0.00007 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.108077 0.001800 NO RMS Displacement 0.021152 0.001200 NO Predicted change in Energy=-3.118758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118385 0.693775 0.114240 2 6 0 0.328554 -0.136232 1.065134 3 6 0 1.502990 0.085398 1.992943 4 1 0 2.350416 0.471781 1.405968 5 6 0 1.971179 -1.253352 2.607565 6 1 0 2.239106 -1.973737 1.824006 7 1 0 2.846087 -1.117189 3.251310 8 1 0 1.181228 -1.714026 3.214325 9 14 0 1.109032 1.383316 3.358426 10 6 0 -0.389810 0.814870 4.365487 11 1 0 -0.640443 1.538206 5.150391 12 1 0 -1.265121 0.718443 3.712725 13 1 0 -0.228658 -0.156450 4.847225 14 6 0 0.744511 3.076739 2.592838 15 1 0 0.553359 3.814203 3.381498 16 1 0 1.586021 3.446801 1.994964 17 1 0 -0.137094 3.041074 1.944117 18 6 0 2.626292 1.552531 4.484710 19 6 0 3.834669 2.072970 3.981305 20 6 0 4.966918 2.202352 4.785976 21 6 0 4.918345 1.813058 6.126325 22 6 0 3.733905 1.295308 6.651058 23 6 0 2.605730 1.167356 5.837267 24 1 0 1.693848 0.761158 6.268794 25 1 0 3.687253 0.990753 7.693826 26 1 0 5.798277 1.913426 6.756717 27 1 0 5.885892 2.607612 4.369365 28 1 0 3.897906 2.387349 2.940638 29 6 0 -1.318950 0.440434 -0.753780 30 1 0 -2.061441 1.244950 -0.658476 31 1 0 -1.044678 0.394758 -1.816947 32 1 0 -1.810082 -0.503359 -0.492210 33 1 0 0.431750 1.614634 -0.088471 34 1 0 -0.244734 -1.048282 1.252154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338979 0.000000 3 C 2.555094 1.513026 0.000000 4 H 2.795142 2.138638 1.100892 0.000000 5 C 3.791339 2.515009 1.545708 2.136291 0.000000 6 H 3.949264 2.757267 2.193272 2.483486 1.097590 7 H 4.680694 3.475574 2.198548 2.485116 1.094720 8 H 4.134854 2.799197 2.198460 3.068372 1.097452 9 Si 3.536490 2.859608 1.924666 2.486770 2.873867 10 C 4.261623 3.508984 3.121503 4.047876 3.597513 11 H 5.133072 4.520180 4.083434 4.909502 4.591224 12 H 3.776864 3.206245 3.319764 4.295821 3.947530 13 H 4.810009 3.822971 3.347240 4.346095 3.325441 14 C 3.544934 3.581910 3.143769 3.282285 4.500513 15 H 4.567635 4.584978 4.090706 4.278308 5.318769 16 H 3.744500 3.909467 3.362429 3.127613 4.755530 17 H 2.976343 3.329372 3.380574 3.616432 4.829811 18 C 5.231799 4.452530 3.102127 3.274566 3.438870 19 C 5.699387 5.067294 3.652500 3.376267 4.052675 20 C 7.068326 6.389684 4.927609 4.611444 5.065749 21 C 7.922538 7.105038 5.633321 5.538507 5.519994 22 C 7.611306 6.696885 5.304611 5.486640 5.094380 23 C 6.355952 5.445927 4.143127 4.492819 4.085763 24 H 6.416173 5.454119 4.333126 4.915476 4.188051 25 H 8.486530 7.516017 6.171770 6.449312 5.818159 26 H 8.978694 8.155555 6.669687 6.526607 6.472296 27 H 7.603960 7.023576 5.587377 5.083610 5.773730 28 H 5.194931 4.756705 3.454378 2.901610 4.132543 29 C 1.502996 2.520964 3.953970 4.257903 4.999250 30 H 2.162488 3.254316 4.591269 4.931957 5.759390 31 H 2.162617 3.236373 4.593646 4.681856 5.602497 32 H 2.159340 2.670930 4.183188 4.675865 4.946618 33 H 1.091660 2.099283 2.796141 2.687143 4.226559 34 H 2.084603 1.093375 2.211003 3.011486 2.605660 6 7 8 9 10 6 H 0.000000 7 H 1.771807 0.000000 8 H 1.766222 1.768994 0.000000 9 Si 3.860222 3.046532 3.101532 0.000000 10 C 4.598549 3.930047 3.191966 1.893100 0.000000 11 H 5.629422 4.776351 4.200458 2.509142 1.096407 12 H 4.805694 4.525978 3.485675 2.490820 1.096159 13 H 4.304909 3.594999 2.660861 2.525235 1.096131 14 C 5.322802 4.737007 4.850607 1.893854 3.089501 15 H 6.226378 5.439869 5.566281 2.493696 3.294511 16 H 5.462415 4.898589 5.318348 2.518832 4.055902 17 H 5.550593 5.281976 5.095329 2.510231 3.298921 18 C 4.434392 2.949066 3.791106 1.897164 3.107287 19 C 4.855471 3.418669 4.687253 2.879705 4.424549 20 C 5.801202 4.227585 5.669175 4.194283 5.549455 21 C 6.326776 4.598512 5.906447 4.728299 5.680972 22 C 6.018431 4.262235 5.232914 4.211785 4.739165 23 C 5.109515 3.458914 4.148661 2.903687 3.356136 24 H 5.247200 3.736449 3.964732 3.033040 2.822604 25 H 6.733507 4.988680 5.801889 5.059350 5.266044 26 H 7.218682 5.494354 6.857411 5.815361 6.724376 27 H 6.384877 4.936051 6.491882 5.033815 6.526743 28 H 4.797661 3.672141 4.927120 2.993400 4.784076 29 C 5.013279 5.984519 5.161244 4.867685 5.216358 30 H 5.917548 6.704474 5.853975 5.119233 5.312205 31 H 5.445140 6.565917 5.891971 5.692117 6.231198 32 H 4.891093 6.005884 4.914473 5.187308 5.229925 33 H 4.449777 4.944292 4.748700 3.520415 4.599166 34 H 2.711631 3.681651 2.515293 3.490234 3.631146 11 12 13 14 15 11 H 0.000000 12 H 1.768932 0.000000 13 H 1.770123 1.768271 0.000000 14 C 3.290328 3.294590 4.059904 0.000000 15 H 3.119986 3.605595 4.304183 1.096530 0.000000 16 H 4.307737 4.303910 4.940836 1.096603 1.767442 17 H 3.576614 3.129702 4.319789 1.095143 1.772150 18 C 3.333901 4.053981 3.347054 3.073026 3.260259 19 C 4.656111 5.283440 4.714950 3.533337 3.762799 20 C 5.658303 6.495550 5.706287 4.837678 4.904092 21 C 5.650497 6.727474 5.657446 5.612781 5.530982 22 C 4.630974 5.827250 4.589479 5.345944 5.210636 23 C 3.338708 4.438321 3.281219 4.199548 4.153171 24 H 2.702507 3.910347 2.561033 4.447000 4.354111 25 H 5.049526 6.359978 4.975296 6.247491 6.032357 26 H 6.646668 7.783667 6.652405 6.650694 6.520293 27 H 6.659331 7.425437 6.727266 5.459847 5.555866 28 H 5.118658 5.480712 5.209079 3.246555 3.662822 29 C 6.043568 4.475472 5.737270 4.733691 5.655828 30 H 5.987335 4.474230 5.969570 4.669033 5.455240 31 H 7.072106 5.543522 6.736535 5.462639 6.424186 32 H 6.113509 4.412625 5.579499 5.372203 6.263610 33 H 5.348002 4.258124 5.285260 3.070015 4.110180 34 H 4.694972 3.196391 3.704074 4.448801 5.367944 16 17 18 19 20 16 H 0.000000 17 H 1.770967 0.000000 18 C 3.296855 4.038152 0.000000 19 C 3.299906 4.567522 1.408704 0.000000 20 C 4.557287 5.901741 2.447766 1.395071 0.000000 21 C 5.553525 6.675054 2.831304 2.417234 1.396584 22 C 5.560714 6.339371 2.446637 2.782533 2.412796 23 C 4.582463 5.117668 1.406483 2.403128 2.784177 24 H 5.048755 5.220459 2.163026 3.396553 3.871535 25 H 6.551669 7.203374 3.426318 3.869850 3.400163 26 H 6.539773 7.724075 3.918386 3.403545 2.158346 27 H 4.983062 6.507386 3.428045 2.154982 1.087342 28 H 2.713218 4.207331 2.167505 1.088954 2.140626 29 C 5.003268 3.929219 6.651577 7.186515 8.561856 30 H 5.019251 3.701712 6.965760 7.548331 8.941841 31 H 5.546730 4.687463 7.384263 7.761711 9.110723 32 H 5.772635 4.614931 6.976950 7.649380 9.005989 33 H 3.004976 2.547495 5.072855 5.324755 6.683816 34 H 4.910112 4.148883 5.045438 5.816529 7.086313 21 22 23 24 25 21 C 0.000000 22 C 1.395102 0.000000 23 C 2.418403 1.396927 0.000000 24 H 3.394728 2.143193 1.087539 0.000000 25 H 2.156116 1.087334 2.155850 2.461116 0.000000 26 H 1.087082 2.157514 3.405050 4.290936 2.487152 27 H 2.157399 3.399899 3.871503 4.958877 4.301196 28 H 3.394069 3.871261 3.398317 4.310335 4.958593 29 C 9.387427 9.005208 7.705416 7.648292 9.834987 30 H 9.750574 9.328337 7.998950 7.894513 10.142635 31 H 10.033185 9.764884 8.515244 8.544764 10.639605 32 H 9.718154 9.219396 7.896389 7.719307 9.973176 33 H 7.667633 7.511821 6.327766 6.537289 8.458822 34 H 7.655207 7.104235 5.835877 5.674404 7.817501 26 27 28 29 30 26 H 0.000000 27 H 2.487774 0.000000 28 H 4.289344 2.458021 0.000000 29 C 10.451420 9.102363 6.682423 0.000000 30 H 10.826224 9.502428 7.054964 1.098919 0.000000 31 H 11.074299 9.549868 7.143821 1.098924 1.760309 32 H 10.783085 9.619826 7.260975 1.095616 1.774094 33 H 8.703189 7.113788 4.667636 2.210505 2.584101 34 H 8.694246 7.788911 5.640567 2.719188 3.494258 31 32 33 34 31 H 0.000000 32 H 1.774087 0.000000 33 H 2.579839 3.110419 0.000000 34 H 3.484487 2.406254 3.057127 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2535749 0.3007891 0.2995265 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5697356725 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000709 -0.000253 0.000260 Rot= 1.000000 -0.000058 -0.000115 -0.000142 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941305124 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002255918 -0.001635949 -0.002442932 2 6 -0.003756895 0.003267487 0.003926322 3 6 0.002676363 -0.005194260 -0.002106690 4 1 -0.001177794 0.003541949 0.000635975 5 6 0.000009691 -0.000004927 -0.000014852 6 1 0.000011702 0.000009197 -0.000012872 7 1 0.000002276 0.000002063 -0.000008614 8 1 0.000002810 0.000002066 -0.000006768 9 14 -0.000008029 -0.000011871 0.000015067 10 6 -0.000003951 -0.000000975 0.000016586 11 1 -0.000001891 -0.000012657 -0.000003967 12 1 -0.000012078 -0.000017429 -0.000001532 13 1 0.000011465 -0.000012411 -0.000006431 14 6 -0.000011653 0.000007509 0.000008730 15 1 -0.000005713 0.000000585 0.000007870 16 1 -0.000013780 0.000003686 -0.000000074 17 1 -0.000005689 -0.000020789 -0.000017380 18 6 0.000015687 0.000027895 -0.000031645 19 6 -0.000003052 0.000013049 0.000005565 20 6 0.000012026 0.000008535 0.000007411 21 6 0.000006577 -0.000000785 0.000006128 22 6 -0.000020097 0.000000548 -0.000007733 23 6 0.000004023 -0.000013762 0.000004512 24 1 -0.000012838 -0.000003731 0.000010121 25 1 0.000001622 -0.000001792 0.000003777 26 1 -0.000003588 0.000005722 0.000003679 27 1 -0.000005045 0.000009981 0.000012246 28 1 -0.000010965 -0.000005106 0.000013524 29 6 0.000019886 0.000019543 -0.000003662 30 1 0.000003276 -0.000009462 0.000003637 31 1 0.000002442 0.000000362 -0.000002863 32 1 -0.000001092 -0.000004705 -0.000005161 33 1 0.000009437 0.000031275 0.000002993 34 1 0.000008947 -0.000000841 -0.000010966 ------------------------------------------------------------------- Cartesian Forces: Max 0.005194260 RMS 0.001023589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002928841 RMS 0.000352465 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-06 DEPred=-3.12D-06 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 1.0902D+00 2.6199D-01 Trust test= 8.41D-01 RLast= 8.73D-02 DXMaxT set to 6.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00017 0.00147 0.00161 0.00196 0.00251 Eigenvalues --- 0.00310 0.01009 0.01216 0.01981 0.02011 Eigenvalues --- 0.02060 0.02142 0.02186 0.02384 0.02431 Eigenvalues --- 0.02522 0.02639 0.02738 0.02782 0.03086 Eigenvalues --- 0.03191 0.03533 0.03866 0.03968 0.04362 Eigenvalues --- 0.04746 0.04961 0.05149 0.05288 0.05404 Eigenvalues --- 0.06970 0.07092 0.08352 0.08682 0.11295 Eigenvalues --- 0.11761 0.11984 0.12125 0.12435 0.13008 Eigenvalues --- 0.13126 0.13188 0.13311 0.14020 0.14429 Eigenvalues --- 0.14614 0.14685 0.14970 0.15161 0.15840 Eigenvalues --- 0.15939 0.16009 0.16119 0.16308 0.16713 Eigenvalues --- 0.17064 0.18192 0.18702 0.19309 0.19570 Eigenvalues --- 0.19821 0.20061 0.21600 0.22055 0.22356 Eigenvalues --- 0.27902 0.30940 0.31693 0.32589 0.33438 Eigenvalues --- 0.33664 0.33726 0.33816 0.33921 0.33951 Eigenvalues --- 0.33999 0.34055 0.34144 0.34216 0.34366 Eigenvalues --- 0.34600 0.34836 0.35087 0.35136 0.35148 Eigenvalues --- 0.35311 0.35359 0.35699 0.36557 0.41522 Eigenvalues --- 0.41888 0.46478 0.47065 0.50855 0.67450 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.98758504D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83097 0.16903 Iteration 1 RMS(Cart)= 0.02802108 RMS(Int)= 0.00025294 Iteration 2 RMS(Cart)= 0.00042248 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53030 -0.00002 -0.00001 -0.00003 -0.00004 2.53026 R2 2.84025 -0.00001 0.00000 -0.00004 -0.00005 2.84020 R3 2.06294 0.00003 0.00000 0.00005 0.00004 2.06298 R4 2.85921 0.00000 -0.00004 0.00017 0.00013 2.85933 R5 2.06618 0.00000 -0.00001 -0.00001 -0.00002 2.06616 R6 2.08038 -0.00001 0.00000 0.00005 0.00005 2.08043 R7 2.92096 -0.00001 0.00003 -0.00013 -0.00010 2.92086 R8 3.63709 0.00000 -0.00001 -0.00035 -0.00036 3.63673 R9 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 R10 2.06872 -0.00001 0.00000 0.00000 0.00000 2.06872 R11 2.07388 0.00000 0.00000 -0.00007 -0.00007 2.07381 R12 3.57744 0.00001 0.00000 0.00006 0.00006 3.57750 R13 3.57886 0.00001 0.00001 0.00010 0.00010 3.57897 R14 3.58512 0.00002 -0.00002 0.00026 0.00024 3.58536 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07144 0.00001 0.00002 0.00001 0.00003 2.07147 R17 2.07139 0.00000 0.00000 -0.00007 -0.00007 2.07132 R18 2.07214 0.00000 0.00001 0.00000 0.00001 2.07216 R19 2.07228 0.00000 -0.00001 0.00003 0.00002 2.07230 R20 2.06952 0.00001 0.00001 0.00003 0.00004 2.06956 R21 2.66206 0.00000 0.00000 0.00001 0.00001 2.66208 R22 2.65787 0.00001 -0.00001 -0.00005 -0.00006 2.65781 R23 2.63630 0.00002 0.00001 0.00002 0.00003 2.63633 R24 2.05782 -0.00001 -0.00001 0.00012 0.00011 2.05793 R25 2.63916 0.00000 0.00001 0.00003 0.00004 2.63920 R26 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05477 R27 2.63636 0.00000 0.00000 0.00001 0.00001 2.63637 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63981 -0.00001 0.00001 0.00000 0.00001 2.63982 R30 2.05476 0.00000 0.00000 -0.00001 0.00000 2.05476 R31 2.05515 0.00001 0.00000 -0.00001 -0.00001 2.05514 R32 2.07666 -0.00001 -0.00001 -0.00001 -0.00002 2.07664 R33 2.07667 0.00000 0.00001 -0.00001 -0.00001 2.07666 R34 2.07041 0.00000 -0.00001 0.00004 0.00003 2.07044 A1 2.18008 0.00002 -0.00001 0.00022 0.00021 2.18029 A2 2.07894 -0.00001 0.00002 -0.00018 -0.00016 2.07878 A3 2.02359 -0.00001 -0.00001 -0.00001 -0.00003 2.02357 A4 2.21903 -0.00005 0.00003 -0.00060 -0.00057 2.21846 A5 2.05278 0.00013 0.00000 0.00031 0.00031 2.05309 A6 2.00898 0.00002 -0.00009 0.00050 0.00041 2.00939 A7 1.89859 0.00001 0.00003 -0.00070 -0.00067 1.89793 A8 1.93059 0.00034 -0.00016 0.00045 0.00029 1.93088 A9 1.95514 -0.00036 0.00001 0.00057 0.00058 1.95572 A10 1.85754 0.00101 -0.00038 0.00098 0.00060 1.85814 A11 1.87460 -0.00100 0.00051 -0.00123 -0.00073 1.87388 A12 1.94332 0.00003 -0.00002 -0.00011 -0.00013 1.94319 A13 1.93749 -0.00001 0.00003 -0.00002 0.00001 1.93750 A14 1.94784 0.00000 0.00000 -0.00001 -0.00001 1.94783 A15 1.94484 -0.00001 0.00000 -0.00016 -0.00016 1.94467 A16 1.88215 0.00000 -0.00004 0.00009 0.00005 1.88220 A17 1.87014 0.00001 0.00001 0.00012 0.00013 1.87028 A18 1.87797 0.00000 0.00000 -0.00001 -0.00001 1.87796 A19 1.91450 0.00001 -0.00010 0.00102 0.00092 1.91542 A20 1.93434 -0.00004 0.00003 0.00019 0.00022 1.93456 A21 1.89403 0.00002 -0.00004 -0.00112 -0.00116 1.89287 A22 1.90832 0.00001 0.00004 -0.00008 -0.00004 1.90828 A23 1.92215 -0.00002 0.00004 -0.00012 -0.00008 1.92207 A24 1.89038 0.00002 0.00003 0.00009 0.00012 1.89050 A25 1.94305 0.00000 0.00009 0.00018 0.00027 1.94332 A26 1.91969 0.00002 -0.00003 0.00068 0.00065 1.92034 A27 1.96435 -0.00002 -0.00007 -0.00087 -0.00094 1.96341 A28 1.87738 0.00000 -0.00006 -0.00053 -0.00059 1.87679 A29 1.87926 0.00001 0.00002 0.00011 0.00012 1.87938 A30 1.87671 0.00000 0.00005 0.00044 0.00049 1.87720 A31 1.92215 0.00001 -0.00008 0.00007 -0.00001 1.92214 A32 1.95459 0.00001 -0.00009 -0.00068 -0.00077 1.95382 A33 1.94474 -0.00002 0.00011 0.00027 0.00038 1.94512 A34 1.87438 0.00000 -0.00005 -0.00012 -0.00017 1.87421 A35 1.88348 0.00001 0.00004 0.00013 0.00017 1.88365 A36 1.88156 0.00000 0.00007 0.00036 0.00042 1.88198 A37 2.10229 0.00005 -0.00002 -0.00018 -0.00020 2.10210 A38 2.13505 -0.00005 0.00002 0.00000 0.00002 2.13507 A39 2.04583 -0.00001 0.00000 0.00019 0.00019 2.04602 A40 2.12273 0.00000 0.00001 -0.00010 -0.00009 2.12264 A41 2.09206 -0.00001 -0.00003 -0.00017 -0.00019 2.09187 A42 2.06839 0.00001 0.00002 0.00027 0.00029 2.06868 A43 2.09381 0.00000 -0.00001 -0.00005 -0.00006 2.09375 A44 2.09382 0.00001 -0.00001 0.00012 0.00011 2.09393 A45 2.09555 -0.00001 0.00002 -0.00007 -0.00005 2.09550 A46 2.08743 0.00000 0.00000 0.00009 0.00008 2.08751 A47 2.09746 0.00000 0.00000 -0.00004 -0.00004 2.09742 A48 2.09829 0.00000 0.00001 -0.00005 -0.00004 2.09825 A49 2.09502 0.00001 0.00001 -0.00001 0.00000 2.09502 A50 2.09565 -0.00001 0.00002 -0.00008 -0.00006 2.09559 A51 2.09252 0.00000 -0.00003 0.00009 0.00006 2.09258 A52 2.12155 0.00000 0.00000 -0.00012 -0.00012 2.12143 A53 2.08992 0.00000 0.00004 0.00005 0.00009 2.09001 A54 2.07171 -0.00001 -0.00004 0.00007 0.00003 2.07174 A55 1.94574 0.00000 0.00000 0.00001 0.00000 1.94574 A56 1.94591 0.00000 0.00000 -0.00006 -0.00006 1.94585 A57 1.94485 0.00001 -0.00002 0.00011 0.00010 1.94494 A58 1.85768 0.00000 -0.00001 0.00007 0.00006 1.85774 A59 1.88291 0.00000 0.00003 -0.00010 -0.00007 1.88283 A60 1.88289 0.00000 0.00000 -0.00003 -0.00002 1.88287 D1 -3.10764 -0.00075 0.00060 -0.00213 -0.00153 -3.10917 D2 -0.04461 0.00075 -0.00043 0.00147 0.00104 -0.04356 D3 0.07196 -0.00075 0.00082 -0.00311 -0.00228 0.06968 D4 3.13500 0.00074 -0.00021 0.00050 0.00029 3.13529 D5 2.13518 0.00000 -0.00002 -0.00015 -0.00017 2.13501 D6 -2.07452 0.00000 -0.00004 -0.00010 -0.00014 -2.07466 D7 0.03038 0.00000 -0.00004 -0.00010 -0.00014 0.03024 D8 -1.04334 0.00000 -0.00023 0.00079 0.00056 -1.04278 D9 1.03014 0.00000 -0.00025 0.00084 0.00059 1.03073 D10 3.13504 0.00000 -0.00025 0.00084 0.00059 3.13563 D11 -0.78540 0.00293 0.00000 0.00000 0.00000 -0.78540 D12 -2.81971 0.00151 0.00053 -0.00102 -0.00049 -2.82020 D13 1.28421 0.00148 0.00066 -0.00163 -0.00098 1.28324 D14 2.43306 0.00146 0.00100 -0.00352 -0.00252 2.43055 D15 0.39875 0.00004 0.00153 -0.00454 -0.00301 0.39574 D16 -1.78051 0.00001 0.00166 -0.00516 -0.00349 -1.78400 D17 1.00194 0.00033 0.00022 0.00002 0.00024 1.00218 D18 3.10216 0.00033 0.00018 0.00012 0.00030 3.10247 D19 -1.08108 0.00033 0.00018 -0.00001 0.00017 -1.08091 D20 -1.05763 -0.00046 0.00048 0.00005 0.00053 -1.05710 D21 1.04259 -0.00046 0.00045 0.00015 0.00060 1.04319 D22 -3.14065 -0.00046 0.00045 0.00002 0.00047 -3.14019 D23 -3.09529 0.00013 0.00011 0.00101 0.00112 -3.09417 D24 -0.99506 0.00013 0.00007 0.00111 0.00118 -0.99388 D25 1.10488 0.00013 0.00007 0.00098 0.00105 1.10594 D26 1.01747 0.00035 -0.00014 0.00840 0.00827 1.02573 D27 -1.09140 0.00035 -0.00014 0.00771 0.00757 -1.08383 D28 3.11812 0.00034 -0.00016 0.00818 0.00801 3.12613 D29 3.10123 -0.00048 0.00024 0.00708 0.00732 3.10855 D30 0.99236 -0.00048 0.00024 0.00639 0.00663 0.99899 D31 -1.08130 -0.00049 0.00021 0.00686 0.00707 -1.07424 D32 -1.15473 0.00015 0.00007 0.00747 0.00754 -1.14719 D33 3.01958 0.00015 0.00007 0.00677 0.00685 3.02643 D34 0.94592 0.00014 0.00004 0.00724 0.00729 0.95320 D35 -3.13792 0.00001 0.00100 0.00546 0.00645 -3.13147 D36 -1.05869 0.00002 0.00096 0.00535 0.00631 -1.05238 D37 1.03344 0.00002 0.00096 0.00580 0.00676 1.04020 D38 -1.01339 -0.00002 0.00100 0.00629 0.00728 -1.00610 D39 1.06584 -0.00001 0.00096 0.00618 0.00714 1.07298 D40 -3.12521 -0.00001 0.00096 0.00663 0.00759 -3.11762 D41 1.06179 0.00000 0.00108 0.00628 0.00736 1.06915 D42 3.14101 0.00000 0.00105 0.00617 0.00722 -3.13495 D43 -1.05004 0.00000 0.00104 0.00663 0.00767 -1.04237 D44 -3.11007 0.00000 -0.00039 -0.00010 -0.00049 -3.11055 D45 -1.02557 0.00000 -0.00056 -0.00065 -0.00121 -1.02678 D46 1.08357 -0.00001 -0.00046 -0.00048 -0.00094 1.08264 D47 1.06059 -0.00001 -0.00031 -0.00144 -0.00175 1.05884 D48 -3.13810 0.00000 -0.00048 -0.00199 -0.00247 -3.14056 D49 -1.02896 -0.00001 -0.00038 -0.00182 -0.00220 -1.03115 D50 -1.03419 0.00000 -0.00040 -0.00130 -0.00170 -1.03590 D51 1.05030 0.00001 -0.00057 -0.00185 -0.00242 1.04788 D52 -3.12374 0.00000 -0.00047 -0.00168 -0.00215 -3.12590 D53 1.14052 -0.00002 -0.00543 -0.03514 -0.04058 1.09995 D54 -1.99627 -0.00002 -0.00588 -0.03806 -0.04394 -2.04021 D55 -3.04677 -0.00001 -0.00555 -0.03467 -0.04022 -3.08699 D56 0.09962 0.00000 -0.00600 -0.03759 -0.04358 0.05604 D57 -0.96066 0.00000 -0.00547 -0.03477 -0.04024 -1.00090 D58 2.18573 0.00001 -0.00591 -0.03769 -0.04360 2.14213 D59 -3.13635 0.00001 -0.00052 -0.00314 -0.00366 -3.14001 D60 0.00762 0.00000 -0.00065 -0.00400 -0.00465 0.00296 D61 0.00069 0.00000 -0.00010 -0.00036 -0.00046 0.00023 D62 -3.13854 0.00000 -0.00022 -0.00123 -0.00145 -3.13999 D63 3.13812 0.00000 0.00052 0.00314 0.00366 -3.14141 D64 -0.00563 -0.00001 0.00057 0.00328 0.00385 -0.00178 D65 0.00118 0.00000 0.00009 0.00031 0.00039 0.00157 D66 3.14061 0.00000 0.00014 0.00045 0.00059 3.14120 D67 -0.00166 0.00000 0.00004 0.00018 0.00022 -0.00144 D68 3.14158 0.00000 0.00001 -0.00026 -0.00025 3.14133 D69 3.13760 0.00000 0.00016 0.00104 0.00120 3.13880 D70 -0.00235 0.00000 0.00013 0.00059 0.00073 -0.00162 D71 0.00076 0.00000 0.00004 0.00007 0.00011 0.00087 D72 -3.14039 0.00000 -0.00002 -0.00018 -0.00020 -3.14060 D73 3.14071 0.00000 0.00007 0.00051 0.00058 3.14129 D74 -0.00044 0.00000 0.00001 0.00026 0.00027 -0.00018 D75 0.00107 0.00000 -0.00006 -0.00012 -0.00018 0.00089 D76 -3.14053 0.00000 -0.00012 -0.00035 -0.00047 -3.14100 D77 -3.14097 0.00000 0.00001 0.00013 0.00014 -3.14083 D78 0.00062 0.00000 -0.00005 -0.00010 -0.00016 0.00047 D79 -0.00207 0.00000 -0.00001 -0.00007 -0.00008 -0.00215 D80 -3.14153 0.00000 -0.00006 -0.00021 -0.00027 3.14138 D81 3.13953 0.00000 0.00005 0.00016 0.00021 3.13974 D82 0.00007 0.00000 0.00000 0.00002 0.00002 0.00008 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.143221 0.001800 NO RMS Displacement 0.028048 0.001200 NO Predicted change in Energy=-1.124140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113836 0.705165 0.113208 2 6 0 0.332011 -0.130898 1.059263 3 6 0 1.503493 0.087033 1.991782 4 1 0 2.351157 0.479526 1.409169 5 6 0 1.973118 -1.254519 2.599019 6 1 0 2.245057 -1.969146 1.811581 7 1 0 2.845785 -1.120432 3.246233 8 1 0 1.182466 -1.720843 3.200461 9 14 0 1.104441 1.375428 3.364514 10 6 0 -0.386898 0.792669 4.374585 11 1 0 -0.643821 1.513965 5.159332 12 1 0 -1.262695 0.686654 3.723939 13 1 0 -0.214013 -0.176369 4.856767 14 6 0 0.726215 3.070237 2.608564 15 1 0 0.531725 3.802233 3.401501 16 1 0 1.564429 3.448948 2.011454 17 1 0 -0.156337 3.032027 1.961245 18 6 0 2.625023 1.548625 4.485919 19 6 0 3.842030 2.033852 3.968316 20 6 0 4.975617 2.169326 4.770120 21 6 0 4.919684 1.821612 6.121591 22 6 0 3.726706 1.338974 6.660285 23 6 0 2.597190 1.204651 5.849378 24 1 0 1.678658 0.826083 6.291774 25 1 0 3.674575 1.066543 7.711643 26 1 0 5.800684 1.926681 6.749724 27 1 0 5.901488 2.546527 4.342588 28 1 0 3.911130 2.314375 2.918326 29 6 0 -1.310187 0.455240 -0.761552 30 1 0 -2.055510 1.256685 -0.662653 31 1 0 -1.031545 0.419017 -1.823942 32 1 0 -1.799531 -0.492120 -0.509638 33 1 0 0.433929 1.629601 -0.079523 34 1 0 -0.238364 -1.046719 1.236440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338956 0.000000 3 C 2.554776 1.513094 0.000000 4 H 2.794033 2.138224 1.100919 0.000000 5 C 3.791437 2.515274 1.545654 2.136719 0.000000 6 H 3.949783 2.757695 2.193230 2.483785 1.097589 7 H 4.680600 3.475784 2.198492 2.485825 1.094721 8 H 4.134858 2.799273 2.198267 3.068580 1.097415 9 Si 3.536162 2.860043 1.924474 2.486023 2.873535 10 C 4.271014 3.515846 3.122380 4.048295 3.593506 11 H 5.137938 4.524200 4.084173 4.909549 4.589997 12 H 3.789143 3.211227 3.318390 4.296625 3.937522 13 H 4.825815 3.836827 3.350723 4.346978 3.323157 14 C 3.539216 3.578127 3.143897 3.284930 4.500929 15 H 4.563053 4.582083 4.090765 4.280198 5.319053 16 H 3.734736 3.903949 3.362525 3.130360 4.757611 17 H 2.971756 3.325079 3.380674 3.620438 4.828645 18 C 5.228134 4.452041 3.100775 3.268694 3.441364 19 C 5.681210 5.046678 3.628436 3.344826 4.022585 20 C 7.052173 6.373740 4.910271 4.586852 5.044938 21 C 7.917288 7.105365 5.633334 5.532219 5.527509 22 C 7.616804 6.712371 5.320240 5.495907 5.127880 23 C 6.364181 5.464424 4.162486 4.505751 4.123326 24 H 6.434465 5.487116 4.366556 4.940869 4.248770 25 H 8.498169 7.540608 6.195955 6.466622 5.866959 26 H 8.973127 8.156063 6.669945 6.520354 6.480636 27 H 7.580395 6.997706 5.560374 5.047998 5.737601 28 H 5.163196 4.716520 3.408263 2.842137 4.073678 29 C 1.502971 2.521059 3.953886 4.256531 4.999680 30 H 2.162459 3.254326 4.591363 4.931038 5.759730 31 H 2.162549 3.236442 4.593079 4.679673 5.602794 32 H 2.159397 2.671218 4.183598 4.674840 4.947513 33 H 1.091684 2.099185 2.795315 2.686008 4.226327 34 H 2.084768 1.093365 2.211334 3.010793 2.605849 6 7 8 9 10 6 H 0.000000 7 H 1.771840 0.000000 8 H 1.766279 1.768959 0.000000 9 Si 3.859894 3.045585 3.101595 0.000000 10 C 4.596064 3.922165 3.187352 1.893131 0.000000 11 H 5.628953 4.772562 4.199581 2.509379 1.096405 12 H 4.797365 4.513687 3.471150 2.491371 1.096175 13 H 4.305140 3.584332 2.660620 2.524522 1.096094 14 C 5.323292 4.739293 4.849015 1.893909 3.089526 15 H 6.226730 5.441655 5.564912 2.493743 3.293666 16 H 5.464334 4.903650 5.318493 2.518302 4.055600 17 H 5.549849 5.282693 5.090955 2.510586 3.300317 18 C 4.435219 2.951173 3.797735 1.897292 3.107336 19 C 4.819318 3.385766 4.664827 2.879669 4.425995 20 C 5.773722 4.204869 5.655549 4.194283 5.550514 21 C 6.332430 4.606991 5.920201 4.728280 5.680719 22 C 6.053831 4.298889 5.273140 4.211853 4.737575 23 C 5.147892 3.499167 4.192459 2.903793 3.354031 24 H 5.310955 3.798213 4.035994 3.033209 2.818377 25 H 6.787464 5.040798 5.859257 5.059499 5.263699 26 H 7.225317 5.503705 6.872381 5.815344 6.724094 27 H 6.337727 4.897539 6.464058 5.033861 6.528464 28 H 4.727498 3.611147 4.879363 2.993026 4.786369 29 C 5.013822 5.984746 5.161996 4.868428 5.229362 30 H 5.917997 6.704683 5.854384 5.120299 5.326664 31 H 5.445774 6.565840 5.892832 5.691856 6.243150 32 H 4.891662 6.006689 4.915985 5.189397 5.244221 33 H 4.450555 4.943722 4.748060 3.517894 4.605789 34 H 2.710910 3.681939 2.516064 3.492652 3.640517 11 12 13 14 15 11 H 0.000000 12 H 1.768559 0.000000 13 H 1.770173 1.768571 0.000000 14 C 3.287156 3.298680 4.059420 0.000000 15 H 3.115774 3.609812 4.301534 1.096538 0.000000 16 H 4.304609 4.307610 4.939796 1.096615 1.767348 17 H 3.573501 3.135584 4.322173 1.095162 1.772282 18 C 3.337668 4.054375 3.342642 3.073311 3.261381 19 C 4.670296 5.285157 4.703818 3.554057 3.795599 20 C 5.670897 6.496872 5.695792 4.851946 4.928253 21 C 5.654483 6.727457 5.652128 5.611204 5.529551 22 C 4.624391 5.825956 4.591101 5.330728 5.186060 23 C 3.328061 4.436724 3.285629 4.181367 4.123794 24 H 2.673857 3.907015 2.578053 4.416946 4.304254 25 H 5.036172 6.357887 4.981593 6.224872 5.994900 26 H 6.650663 7.783595 6.647005 6.648847 6.518452 27 H 6.676400 7.427473 6.714006 5.483115 5.594353 28 H 5.139099 5.483334 5.194050 3.288002 3.723916 29 C 6.051595 4.491708 5.758996 4.726819 5.650311 30 H 5.996213 4.493961 5.992391 4.661311 5.448940 31 H 7.079220 5.559141 6.756827 5.455803 6.418350 32 H 6.123501 4.427288 5.604629 5.365907 6.258853 33 H 5.349815 4.270130 5.296066 3.063767 4.104561 34 H 4.702189 3.200233 3.723556 4.445499 5.365898 16 17 18 19 20 16 H 0.000000 17 H 1.771265 0.000000 18 C 3.295310 4.038617 0.000000 19 C 3.319529 4.583844 1.408710 0.000000 20 C 4.569888 5.913627 2.447719 1.395085 0.000000 21 C 5.549702 6.673798 2.831150 2.417225 1.396606 22 C 5.544282 6.326565 2.446533 2.782598 2.412879 23 C 4.564332 5.102822 1.406454 2.403247 2.784297 24 H 5.021316 5.194889 2.163051 3.396667 3.871650 25 H 6.528456 7.183738 3.426260 3.869913 3.400206 26 H 6.535623 7.722527 3.918234 3.403534 2.158343 27 H 5.005859 6.527154 3.428056 2.155059 1.087336 28 H 2.759833 4.239731 2.167439 1.089012 2.140868 29 C 4.991519 3.922349 6.649611 7.170007 8.546860 30 H 5.006078 3.693716 6.964224 7.538623 8.932227 31 H 5.534421 4.682035 7.379759 7.740134 9.090172 32 H 5.762304 4.607056 6.978318 7.632812 8.992318 33 H 2.993365 2.545574 5.064653 5.306936 6.666129 34 H 4.905275 4.143457 5.049149 5.796782 7.072159 21 22 23 24 25 21 C 0.000000 22 C 1.395108 0.000000 23 C 2.418412 1.396932 0.000000 24 H 3.394745 2.143213 1.087534 0.000000 25 H 2.156082 1.087332 2.155891 2.461207 0.000000 26 H 1.087084 2.157494 3.405043 4.290936 2.487059 27 H 2.157381 3.399938 3.871618 4.958987 4.301166 28 H 3.394246 3.871392 3.398380 4.310348 4.958723 29 C 9.383812 9.013042 7.715802 7.669427 9.849699 30 H 9.746715 9.330928 8.003554 7.905282 10.148836 31 H 10.025761 9.770843 8.524363 8.565964 10.653367 32 H 9.719795 9.235800 7.915003 7.752074 9.999237 33 H 7.655892 7.506787 6.325515 6.541285 8.457014 34 H 7.661428 7.129614 5.864147 5.721779 7.855267 26 27 28 29 30 26 H 0.000000 27 H 2.487705 0.000000 28 H 4.289561 2.458443 0.000000 29 C 10.447434 9.079315 6.652821 0.000000 30 H 10.821830 9.488411 7.038672 1.098910 0.000000 31 H 11.066171 9.519418 7.107145 1.098920 1.760336 32 H 10.784814 9.595997 7.227655 1.095632 1.774051 33 H 8.690738 7.091545 4.641868 2.210482 2.583876 34 H 8.701006 7.762560 5.598570 2.719679 3.494888 31 32 33 34 31 H 0.000000 32 H 1.774082 0.000000 33 H 2.579947 3.110474 0.000000 34 H 3.484746 2.406993 3.057192 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2519154 0.3014262 0.2990757 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5722408850 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001070 -0.001135 0.000931 Rot= 1.000000 0.000135 0.000009 0.000131 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941304990 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002215714 -0.001562761 -0.002419130 2 6 -0.003665014 0.003155434 0.003845995 3 6 0.002607025 -0.005073939 -0.002100127 4 1 -0.001156617 0.003467745 0.000652778 5 6 0.000011500 0.000009960 -0.000034030 6 1 0.000017671 0.000001041 -0.000005686 7 1 0.000009597 0.000002392 -0.000008747 8 1 -0.000003365 0.000000214 -0.000006938 9 14 -0.000011050 -0.000001540 0.000035279 10 6 0.000019923 -0.000007410 0.000003278 11 1 -0.000004020 -0.000005546 -0.000001250 12 1 -0.000000350 -0.000011350 -0.000014758 13 1 -0.000009039 -0.000014833 -0.000003901 14 6 -0.000009042 0.000008807 -0.000005878 15 1 0.000000746 -0.000006389 0.000015042 16 1 -0.000007956 0.000005025 0.000012262 17 1 -0.000004647 -0.000000584 0.000000478 18 6 -0.000038458 0.000002884 0.000003516 19 6 -0.000004917 -0.000007334 0.000003367 20 6 0.000001958 0.000005292 -0.000015669 21 6 -0.000004503 0.000005481 0.000018150 22 6 0.000011683 0.000002715 -0.000008815 23 6 0.000009047 0.000005435 -0.000001864 24 1 0.000009252 -0.000013180 0.000003856 25 1 -0.000000871 -0.000005658 0.000004183 26 1 -0.000003189 0.000006273 0.000001784 27 1 -0.000005602 0.000012722 0.000005071 28 1 -0.000001534 0.000010545 0.000016376 29 6 0.000007928 0.000006507 0.000009600 30 1 0.000002756 -0.000002994 -0.000001106 31 1 0.000000788 0.000002441 -0.000005648 32 1 0.000008257 -0.000004166 -0.000003748 33 1 0.000006935 -0.000014061 -0.000012630 34 1 -0.000010608 0.000020831 0.000018909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005073939 RMS 0.001000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002885119 RMS 0.000347178 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.35D-07 DEPred=-1.12D-06 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.08D-01 DXMaxT set to 3.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00026 0.00146 0.00161 0.00195 0.00251 Eigenvalues --- 0.00313 0.01059 0.01215 0.01945 0.02011 Eigenvalues --- 0.02062 0.02142 0.02187 0.02405 0.02438 Eigenvalues --- 0.02521 0.02642 0.02740 0.02771 0.03097 Eigenvalues --- 0.03168 0.03536 0.03876 0.03970 0.04379 Eigenvalues --- 0.04741 0.04955 0.05147 0.05282 0.05402 Eigenvalues --- 0.06969 0.07091 0.08357 0.08767 0.11330 Eigenvalues --- 0.11759 0.12057 0.12112 0.12420 0.13011 Eigenvalues --- 0.13111 0.13211 0.13297 0.14028 0.14393 Eigenvalues --- 0.14539 0.14719 0.15010 0.15189 0.15840 Eigenvalues --- 0.15934 0.16021 0.16127 0.16260 0.16702 Eigenvalues --- 0.17060 0.17953 0.18684 0.19254 0.19486 Eigenvalues --- 0.19653 0.20148 0.21581 0.22038 0.22387 Eigenvalues --- 0.27861 0.30828 0.31673 0.32583 0.33422 Eigenvalues --- 0.33664 0.33718 0.33816 0.33920 0.33950 Eigenvalues --- 0.34000 0.34051 0.34144 0.34208 0.34361 Eigenvalues --- 0.34599 0.34810 0.35088 0.35137 0.35148 Eigenvalues --- 0.35305 0.35358 0.35660 0.36573 0.41518 Eigenvalues --- 0.41901 0.46481 0.47064 0.50855 0.67438 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.70910437D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50725 0.38780 0.10495 Iteration 1 RMS(Cart)= 0.01187486 RMS(Int)= 0.00004549 Iteration 2 RMS(Cart)= 0.00007570 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53026 -0.00001 0.00002 -0.00002 0.00000 2.53026 R2 2.84020 -0.00001 0.00002 -0.00004 -0.00002 2.84019 R3 2.06298 -0.00001 -0.00002 0.00003 0.00001 2.06299 R4 2.85933 0.00000 -0.00009 0.00004 -0.00004 2.85929 R5 2.06616 -0.00001 0.00000 -0.00001 -0.00001 2.06615 R6 2.08043 0.00000 -0.00002 -0.00002 -0.00004 2.08040 R7 2.92086 -0.00002 0.00007 0.00003 0.00009 2.92095 R8 3.63673 0.00003 0.00017 0.00003 0.00020 3.63693 R9 2.07414 0.00000 0.00000 0.00000 0.00000 2.07415 R10 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 R11 2.07381 0.00001 0.00004 0.00001 0.00005 2.07386 R12 3.57750 -0.00001 -0.00003 0.00000 -0.00003 3.57747 R13 3.57897 0.00001 -0.00005 0.00003 -0.00002 3.57895 R14 3.58536 0.00001 -0.00013 0.00004 -0.00009 3.58527 R15 2.07191 0.00000 0.00000 -0.00001 0.00000 2.07190 R16 2.07147 0.00001 0.00000 0.00002 0.00002 2.07149 R17 2.07132 0.00000 0.00004 0.00000 0.00003 2.07135 R18 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R19 2.07230 0.00000 -0.00002 0.00000 -0.00001 2.07229 R20 2.06956 0.00000 -0.00001 0.00001 0.00000 2.06955 R21 2.66208 0.00000 0.00000 0.00000 0.00000 2.66208 R22 2.65781 0.00001 0.00002 0.00002 0.00004 2.65785 R23 2.63633 0.00000 -0.00001 0.00001 0.00000 2.63633 R24 2.05793 -0.00001 -0.00006 -0.00002 -0.00008 2.05786 R25 2.63920 0.00000 -0.00002 0.00000 -0.00002 2.63919 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63637 -0.00001 -0.00001 0.00000 -0.00001 2.63637 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63982 0.00001 0.00000 0.00000 0.00000 2.63982 R30 2.05476 0.00000 0.00000 0.00001 0.00001 2.05477 R31 2.05514 0.00000 0.00001 0.00001 0.00002 2.05516 R32 2.07664 0.00000 0.00000 -0.00001 0.00000 2.07663 R33 2.07666 0.00000 0.00001 0.00000 0.00001 2.07667 R34 2.07044 0.00000 -0.00002 0.00002 0.00000 2.07044 A1 2.18029 0.00000 -0.00011 0.00011 0.00000 2.18029 A2 2.07878 0.00000 0.00009 -0.00009 0.00000 2.07878 A3 2.02357 0.00000 0.00001 -0.00002 -0.00002 2.02355 A4 2.21846 0.00003 0.00030 -0.00024 0.00005 2.21851 A5 2.05309 0.00009 -0.00015 0.00012 -0.00004 2.05305 A6 2.00939 -0.00003 -0.00026 0.00013 -0.00013 2.00925 A7 1.89793 0.00001 0.00035 -0.00002 0.00033 1.89825 A8 1.93088 0.00031 -0.00024 -0.00011 -0.00035 1.93053 A9 1.95572 -0.00030 -0.00028 0.00006 -0.00022 1.95551 A10 1.85814 0.00099 -0.00053 -0.00005 -0.00058 1.85756 A11 1.87388 -0.00097 0.00067 0.00010 0.00077 1.87465 A12 1.94319 -0.00002 0.00005 0.00003 0.00008 1.94327 A13 1.93750 0.00001 0.00001 -0.00005 -0.00003 1.93746 A14 1.94783 0.00000 0.00001 0.00003 0.00003 1.94786 A15 1.94467 -0.00001 0.00008 -0.00003 0.00004 1.94472 A16 1.88220 -0.00001 -0.00005 0.00000 -0.00005 1.88215 A17 1.87028 0.00000 -0.00006 0.00003 -0.00003 1.87025 A18 1.87796 0.00001 0.00000 0.00003 0.00003 1.87799 A19 1.91542 -0.00002 -0.00051 -0.00001 -0.00053 1.91489 A20 1.93456 0.00002 -0.00009 -0.00006 -0.00015 1.93441 A21 1.89287 0.00000 0.00055 0.00002 0.00057 1.89344 A22 1.90828 0.00000 0.00004 -0.00002 0.00003 1.90830 A23 1.92207 0.00002 0.00007 0.00006 0.00013 1.92220 A24 1.89050 -0.00002 -0.00004 0.00001 -0.00004 1.89046 A25 1.94332 0.00000 -0.00008 0.00000 -0.00008 1.94324 A26 1.92034 -0.00002 -0.00034 -0.00002 -0.00036 1.91998 A27 1.96341 0.00002 0.00042 0.00002 0.00044 1.96385 A28 1.87679 0.00001 0.00026 -0.00001 0.00025 1.87704 A29 1.87938 0.00000 -0.00005 0.00005 0.00000 1.87939 A30 1.87720 0.00000 -0.00021 -0.00004 -0.00025 1.87695 A31 1.92214 -0.00002 -0.00004 0.00004 -0.00001 1.92213 A32 1.95382 0.00000 0.00032 -0.00001 0.00031 1.95413 A33 1.94512 0.00001 -0.00012 -0.00006 -0.00018 1.94494 A34 1.87421 0.00000 0.00005 -0.00001 0.00005 1.87426 A35 1.88365 0.00001 -0.00006 0.00009 0.00003 1.88368 A36 1.88198 0.00000 -0.00017 -0.00004 -0.00021 1.88177 A37 2.10210 -0.00004 0.00009 -0.00003 0.00006 2.10216 A38 2.13507 0.00006 0.00000 0.00006 0.00006 2.13513 A39 2.04602 -0.00002 -0.00009 -0.00004 -0.00013 2.04589 A40 2.12264 0.00002 0.00005 0.00004 0.00009 2.12273 A41 2.09187 -0.00001 0.00008 -0.00003 0.00005 2.09192 A42 2.06868 -0.00002 -0.00013 -0.00001 -0.00014 2.06854 A43 2.09375 0.00000 0.00002 -0.00002 0.00001 2.09376 A44 2.09393 0.00000 -0.00006 0.00003 -0.00003 2.09391 A45 2.09550 0.00000 0.00004 -0.00002 0.00002 2.09552 A46 2.08751 -0.00001 -0.00004 -0.00002 -0.00006 2.08746 A47 2.09742 0.00000 0.00002 0.00001 0.00003 2.09745 A48 2.09825 0.00000 0.00003 0.00001 0.00003 2.09828 A49 2.09502 0.00001 0.00001 0.00003 0.00003 2.09505 A50 2.09559 0.00000 0.00004 -0.00004 0.00000 2.09559 A51 2.09258 0.00000 -0.00005 0.00001 -0.00004 2.09254 A52 2.12143 0.00000 0.00006 0.00000 0.00006 2.12149 A53 2.09001 0.00001 -0.00002 0.00002 0.00000 2.09001 A54 2.07174 -0.00001 -0.00004 -0.00002 -0.00006 2.07168 A55 1.94574 0.00000 0.00000 -0.00002 -0.00002 1.94571 A56 1.94585 0.00000 0.00003 0.00002 0.00005 1.94590 A57 1.94494 0.00000 -0.00006 0.00003 -0.00002 1.94492 A58 1.85774 0.00000 -0.00003 0.00001 -0.00002 1.85772 A59 1.88283 0.00000 0.00005 -0.00003 0.00002 1.88285 A60 1.88287 0.00000 0.00001 -0.00002 -0.00001 1.88286 D1 -3.10917 -0.00073 0.00113 0.00000 0.00113 -3.10804 D2 -0.04356 0.00074 -0.00078 -0.00004 -0.00082 -0.04438 D3 0.06968 -0.00072 0.00164 0.00001 0.00165 0.07133 D4 3.13529 0.00075 -0.00027 -0.00002 -0.00030 3.13499 D5 2.13501 0.00000 0.00007 -0.00006 0.00001 2.13502 D6 -2.07466 0.00000 0.00005 -0.00004 0.00000 -2.07466 D7 0.03024 0.00000 0.00005 -0.00003 0.00001 0.03025 D8 -1.04278 0.00000 -0.00042 -0.00008 -0.00050 -1.04328 D9 1.03073 0.00000 -0.00045 -0.00006 -0.00050 1.03023 D10 3.13563 -0.00001 -0.00045 -0.00005 -0.00049 3.13514 D11 -0.78540 0.00289 0.00000 0.00000 0.00000 -0.78540 D12 -2.82020 0.00150 0.00057 0.00014 0.00071 -2.81949 D13 1.28324 0.00151 0.00089 0.00015 0.00103 1.28427 D14 2.43055 0.00145 0.00186 0.00004 0.00190 2.43245 D15 0.39574 0.00006 0.00243 0.00018 0.00261 0.39835 D16 -1.78400 0.00007 0.00275 0.00018 0.00294 -1.78107 D17 1.00218 0.00031 0.00002 0.00019 0.00021 1.00239 D18 3.10247 0.00031 -0.00003 0.00017 0.00014 3.10261 D19 -1.08091 0.00031 0.00003 0.00021 0.00024 -1.08067 D20 -1.05710 -0.00045 0.00004 0.00031 0.00034 -1.05676 D21 1.04319 -0.00045 -0.00001 0.00029 0.00027 1.04346 D22 -3.14019 -0.00045 0.00005 0.00032 0.00037 -3.13982 D23 -3.09417 0.00014 -0.00049 0.00021 -0.00028 -3.09445 D24 -0.99388 0.00014 -0.00054 0.00019 -0.00035 -0.99423 D25 1.10594 0.00014 -0.00047 0.00022 -0.00025 1.10568 D26 1.02573 0.00031 -0.00416 0.00044 -0.00371 1.02202 D27 -1.08383 0.00031 -0.00382 0.00051 -0.00330 -1.08714 D28 3.12613 0.00032 -0.00405 0.00053 -0.00352 3.12260 D29 3.10855 -0.00047 -0.00346 0.00051 -0.00295 3.10561 D30 0.99899 -0.00047 -0.00312 0.00058 -0.00253 0.99645 D31 -1.07424 -0.00046 -0.00335 0.00060 -0.00275 -1.07699 D32 -1.14719 0.00014 -0.00367 0.00052 -0.00315 -1.15034 D33 3.02643 0.00014 -0.00333 0.00059 -0.00274 3.02369 D34 0.95320 0.00015 -0.00356 0.00061 -0.00296 0.95025 D35 -3.13147 0.00000 -0.00256 0.00019 -0.00238 -3.13384 D36 -1.05238 -0.00001 -0.00251 0.00016 -0.00235 -1.05473 D37 1.04020 -0.00001 -0.00274 0.00011 -0.00263 1.03757 D38 -1.00610 0.00001 -0.00297 0.00009 -0.00288 -1.00898 D39 1.07298 0.00001 -0.00292 0.00007 -0.00285 1.07013 D40 -3.11762 0.00000 -0.00315 0.00002 -0.00313 -3.12075 D41 1.06915 0.00000 -0.00296 0.00013 -0.00283 1.06632 D42 -3.13495 0.00000 -0.00291 0.00010 -0.00281 -3.13776 D43 -1.04237 -0.00001 -0.00313 0.00005 -0.00308 -1.04545 D44 -3.11055 0.00000 0.00000 -0.00067 -0.00067 -3.11123 D45 -1.02678 -0.00001 0.00025 -0.00067 -0.00042 -1.02719 D46 1.08264 0.00000 0.00018 -0.00077 -0.00059 1.08204 D47 1.05884 0.00001 0.00067 -0.00061 0.00006 1.05891 D48 -3.14056 0.00000 0.00092 -0.00060 0.00032 -3.14024 D49 -1.03115 0.00001 0.00085 -0.00070 0.00015 -1.03101 D50 -1.03590 0.00000 0.00059 -0.00068 -0.00008 -1.03598 D51 1.04788 -0.00001 0.00084 -0.00067 0.00017 1.04805 D52 -3.12590 -0.00001 0.00077 -0.00077 0.00000 -3.12590 D53 1.09995 0.00001 0.01662 0.00045 0.01707 1.11701 D54 -2.04021 0.00002 0.01800 0.00057 0.01857 -2.02164 D55 -3.08699 0.00000 0.01637 0.00048 0.01685 -3.07013 D56 0.05604 0.00000 0.01775 0.00061 0.01836 0.07440 D57 -1.00090 0.00000 0.01643 0.00050 0.01694 -0.98396 D58 2.14213 0.00000 0.01782 0.00063 0.01844 2.16057 D59 -3.14001 0.00000 0.00148 0.00010 0.00158 -3.13843 D60 0.00296 0.00000 0.00189 0.00012 0.00201 0.00497 D61 0.00023 0.00000 0.00017 -0.00002 0.00015 0.00037 D62 -3.13999 0.00000 0.00058 0.00000 0.00058 -3.13941 D63 -3.14141 0.00000 -0.00148 -0.00009 -0.00157 3.14020 D64 -0.00178 0.00000 -0.00154 -0.00011 -0.00165 -0.00343 D65 0.00157 0.00000 -0.00014 0.00003 -0.00011 0.00146 D66 3.14120 0.00001 -0.00020 0.00001 -0.00019 3.14101 D67 -0.00144 0.00000 -0.00008 -0.00001 -0.00010 -0.00154 D68 3.14133 0.00000 0.00013 0.00004 0.00017 3.14150 D69 3.13880 0.00000 -0.00049 -0.00003 -0.00052 3.13828 D70 -0.00162 0.00000 -0.00028 0.00002 -0.00025 -0.00188 D71 0.00087 0.00000 -0.00003 0.00002 0.00000 0.00087 D72 -3.14060 0.00000 0.00009 0.00004 0.00012 -3.14047 D73 3.14129 0.00000 -0.00024 -0.00003 -0.00027 3.14102 D74 -0.00018 0.00000 -0.00013 -0.00002 -0.00014 -0.00032 D75 0.00089 0.00000 0.00005 -0.00001 0.00004 0.00093 D76 -3.14100 0.00000 0.00016 0.00000 0.00016 -3.14084 D77 -3.14083 0.00000 -0.00006 -0.00002 -0.00008 -3.14091 D78 0.00047 0.00000 0.00004 -0.00001 0.00003 0.00050 D79 -0.00215 0.00000 0.00004 -0.00002 0.00001 -0.00214 D80 3.14138 0.00000 0.00010 0.00000 0.00009 3.14148 D81 3.13974 0.00000 -0.00007 -0.00003 -0.00010 3.13963 D82 0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.060566 0.001800 NO RMS Displacement 0.011875 0.001200 NO Predicted change in Energy=-5.145523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115463 0.700075 0.113402 2 6 0 0.330491 -0.133251 1.061819 3 6 0 1.503301 0.086408 1.992221 4 1 0 2.350963 0.475853 1.407604 5 6 0 1.972234 -1.254077 2.602465 6 1 0 2.242642 -1.970986 1.816573 7 1 0 2.845745 -1.119230 3.248384 8 1 0 1.181743 -1.718115 3.205928 9 14 0 1.106413 1.378762 3.362006 10 6 0 -0.388148 0.801798 4.370610 11 1 0 -0.642756 1.523975 5.155298 12 1 0 -1.263583 0.699604 3.718852 13 1 0 -0.220153 -0.168179 4.852673 14 6 0 0.733841 3.072995 2.601989 15 1 0 0.539884 3.807089 3.393117 16 1 0 1.573763 3.448503 2.005270 17 1 0 -0.147769 3.035570 1.953344 18 6 0 2.625578 1.550355 4.485498 19 6 0 3.838999 2.050540 3.973747 20 6 0 4.972058 2.183485 4.776720 21 6 0 4.919219 1.818160 6.123654 22 6 0 3.729812 1.320563 6.656594 23 6 0 2.600840 1.188876 5.844502 24 1 0 1.685127 0.798510 6.282490 25 1 0 3.679993 1.034493 7.704442 26 1 0 5.799769 1.921301 6.752734 27 1 0 5.895028 2.572661 4.353673 28 1 0 3.905637 2.345414 2.927579 29 6 0 -1.313951 0.449206 -0.758140 30 1 0 -2.057461 1.252535 -0.660908 31 1 0 -1.037439 0.408340 -1.820923 32 1 0 -1.804706 -0.496192 -0.501649 33 1 0 0.434065 1.622431 -0.084243 34 1 0 -0.241843 -1.046843 1.244087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338956 0.000000 3 C 2.554789 1.513070 0.000000 4 H 2.794368 2.138430 1.100898 0.000000 5 C 3.791125 2.514987 1.545702 2.136302 0.000000 6 H 3.949180 2.757398 2.193250 2.483145 1.097591 7 H 4.680464 3.475590 2.198559 2.485472 1.094722 8 H 4.134502 2.798862 2.198360 3.068312 1.097440 9 Si 3.536527 2.859913 1.924580 2.486732 2.873741 10 C 4.267145 3.512672 3.121874 4.048256 3.595047 11 H 5.135910 4.522188 4.083775 4.909799 4.590501 12 H 3.783841 3.208512 3.318572 4.296147 3.941282 13 H 4.819285 3.830797 3.349222 4.346713 3.324029 14 C 3.541911 3.579781 3.143818 3.284324 4.500796 15 H 4.565035 4.583130 4.090740 4.280118 5.319037 16 H 3.739854 3.907018 3.362859 3.130159 4.757066 17 H 2.973377 3.326406 3.380104 3.618515 4.828752 18 C 5.229867 4.452362 3.101463 3.271605 3.440568 19 C 5.688919 5.055482 3.638646 3.358420 4.035557 20 C 7.059031 6.380588 4.917666 4.597509 5.054024 21 C 7.919676 7.105393 5.633489 5.535238 5.524684 22 C 7.614756 6.706003 5.313837 5.492418 5.114080 23 C 6.361033 5.456791 4.154527 4.500768 4.107793 24 H 6.427244 5.473447 4.352764 4.930716 4.223520 25 H 8.493598 7.530420 6.185977 6.459765 5.846721 26 H 8.975640 8.156023 6.670004 6.523343 6.477483 27 H 7.590289 7.008732 5.571819 5.063232 5.753170 28 H 5.176483 4.733551 3.427713 2.867507 4.098790 29 C 1.502962 2.521051 3.953862 4.257083 4.999386 30 H 2.162434 3.254306 4.591076 4.931144 5.759440 31 H 2.162582 3.236472 4.593372 4.680728 5.602511 32 H 2.159371 2.671184 4.183506 4.675436 4.947240 33 H 1.091689 2.099191 2.795414 2.686028 4.225951 34 H 2.084741 1.093361 2.211219 3.011309 2.605815 6 7 8 9 10 6 H 0.000000 7 H 1.771808 0.000000 8 H 1.766284 1.769001 0.000000 9 Si 3.860076 3.046006 3.101723 0.000000 10 C 4.597009 3.925277 3.189202 1.893115 0.000000 11 H 5.629153 4.774148 4.199999 2.509298 1.096403 12 H 4.800452 4.518415 3.476792 2.491080 1.096184 13 H 4.305041 3.588588 2.660711 2.524855 1.096113 14 C 5.323072 4.738430 4.849752 1.893901 3.089533 15 H 6.226638 5.441191 5.565510 2.493731 3.293707 16 H 5.463869 4.901781 5.318759 2.518526 4.055733 17 H 5.549628 5.282104 5.092553 2.510441 3.300105 18 C 4.435046 2.950527 3.795372 1.897245 3.107423 19 C 4.834711 3.400023 4.674753 2.879677 4.425566 20 C 5.785483 4.214849 5.661833 4.194306 5.550296 21 C 6.330295 4.603774 5.914989 4.728346 5.681047 22 C 6.039186 4.283697 5.256740 4.211879 4.738400 23 C 5.131983 3.482408 4.174507 2.903817 3.355031 24 H 5.284443 3.772341 4.006498 3.033287 2.820242 25 H 6.765048 5.019058 5.835643 5.059504 5.264822 26 H 7.222793 5.500142 6.866684 5.815409 6.724442 27 H 6.357792 4.914250 6.476351 5.033848 6.527981 28 H 4.757225 3.637313 4.899933 2.993124 4.785569 29 C 5.013565 5.984589 5.161358 4.868043 5.223554 30 H 5.917760 6.704421 5.854027 5.119557 5.320333 31 H 5.445319 6.565856 5.892013 5.692150 6.237906 32 H 4.891850 6.006464 4.915089 5.188246 5.237397 33 H 4.449348 4.943613 4.747999 3.519667 4.603823 34 H 2.711908 3.681799 2.515159 3.490979 3.635110 11 12 13 14 15 11 H 0.000000 12 H 1.768726 0.000000 13 H 1.770186 1.768430 0.000000 14 C 3.288445 3.296979 4.059666 0.000000 15 H 3.117134 3.607638 4.302407 1.096539 0.000000 16 H 4.305745 4.306198 4.940265 1.096607 1.767374 17 H 3.575254 3.133496 4.321499 1.095161 1.772302 18 C 3.336365 4.054269 3.344601 3.073224 3.261328 19 C 4.664704 5.284539 4.708709 3.545298 3.782427 20 C 5.666075 6.496477 5.700451 4.845943 4.918802 21 C 5.653301 6.727651 5.654562 5.611962 5.530845 22 C 4.627593 5.826656 4.590502 5.337292 5.196993 23 C 3.332897 4.437515 3.283797 4.189210 4.136649 24 H 2.686242 3.908569 2.570788 4.429934 4.325691 25 H 5.042210 6.358932 4.978970 6.234607 6.011247 26 H 6.649496 7.783825 6.649483 6.649715 6.519940 27 H 6.669705 7.426780 6.719869 5.473260 5.578893 28 H 5.130825 5.482302 5.200603 3.270423 3.698853 29 C 6.047676 4.484272 5.749677 4.729502 5.651992 30 H 5.991939 4.485340 5.982784 4.663897 5.450419 31 H 7.075880 5.552034 6.748126 5.458934 6.420720 32 H 6.118191 4.419884 5.593493 5.368043 6.259755 33 H 5.349956 4.265812 5.292204 3.067547 4.108036 34 H 4.697596 3.196638 3.714083 4.446226 5.365639 16 17 18 19 20 16 H 0.000000 17 H 1.771125 0.000000 18 C 3.295574 4.038455 0.000000 19 C 3.310663 4.576749 1.408711 0.000000 20 C 4.563946 5.908479 2.447781 1.395085 0.000000 21 C 5.550781 6.674424 2.831266 2.417225 1.396598 22 C 5.550810 6.332255 2.446589 2.782527 2.412827 23 C 4.571706 5.109427 1.406475 2.403171 2.784256 24 H 5.032839 5.206289 2.163077 3.396622 3.871617 25 H 6.537905 7.192440 3.426296 3.869847 3.400172 26 H 6.536810 7.723274 3.918348 3.403541 2.158351 27 H 4.995540 6.518532 3.428089 2.155042 1.087336 28 H 2.739542 4.225582 2.167436 1.088971 2.140747 29 C 4.997111 3.924463 6.650425 7.176902 8.553147 30 H 5.011644 3.696005 6.964556 7.542220 8.935805 31 H 5.540823 4.683902 7.381926 7.749495 9.099126 32 H 5.767089 4.609314 6.977635 7.639792 8.998132 33 H 2.999920 2.547009 5.068575 5.314522 6.673614 34 H 4.907541 4.144634 5.047205 5.805006 7.078084 21 22 23 24 25 21 C 0.000000 22 C 1.395104 0.000000 23 C 2.418430 1.396930 0.000000 24 H 3.394741 2.143183 1.087543 0.000000 25 H 2.156086 1.087337 2.155871 2.461123 0.000000 26 H 1.087083 2.157510 3.405067 4.290929 2.487092 27 H 2.157385 3.399905 3.871577 4.958953 4.301162 28 H 3.394148 3.871277 3.398311 4.310337 4.958613 29 C 9.385390 9.009833 7.711523 7.660741 9.843644 30 H 9.748039 9.329684 8.001511 7.900878 10.146181 31 H 10.029240 9.768681 8.520860 8.557447 10.647948 32 H 9.719158 9.228864 7.907080 7.738199 9.988235 33 H 7.661129 7.509458 6.327156 6.540588 8.458447 34 H 7.658653 7.118559 5.851761 5.701231 7.838937 26 27 28 29 30 26 H 0.000000 27 H 2.487738 0.000000 28 H 4.289455 2.458264 0.000000 29 C 10.449178 9.088953 6.665150 0.000000 30 H 10.823373 9.493726 7.044867 1.098908 0.000000 31 H 11.069962 9.532524 7.122817 1.098925 1.760325 32 H 10.784173 9.606139 7.241708 1.095630 1.774062 33 H 8.696227 7.100715 4.652482 2.210464 2.584002 34 H 8.698054 7.773771 5.616328 2.719650 3.494656 31 32 33 34 31 H 0.000000 32 H 1.774080 0.000000 33 H 2.579805 3.110447 0.000000 34 H 3.484942 2.406938 3.057177 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2526178 0.3011382 0.2992666 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5625055441 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000526 0.000486 -0.000379 Rot= 1.000000 -0.000062 -0.000005 -0.000067 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941305615 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002247827 -0.001594072 -0.002458160 2 6 -0.003723264 0.003268616 0.003922357 3 6 0.002657445 -0.005208653 -0.002116204 4 1 -0.001177412 0.003540018 0.000646659 5 6 0.000008108 0.000002396 -0.000004727 6 1 0.000009773 0.000004673 -0.000006752 7 1 0.000006518 0.000003266 -0.000005409 8 1 0.000007302 -0.000000928 -0.000007267 9 14 -0.000000814 -0.000001478 0.000003221 10 6 0.000002734 -0.000009046 0.000000208 11 1 -0.000001855 -0.000010139 0.000000266 12 1 -0.000000103 -0.000009679 -0.000002472 13 1 0.000001126 -0.000009615 -0.000002807 14 6 -0.000006214 0.000001629 0.000002679 15 1 -0.000007309 -0.000004150 0.000006434 16 1 -0.000007101 0.000002464 0.000006207 17 1 -0.000004960 -0.000005496 0.000002399 18 6 -0.000008305 0.000002540 0.000001410 19 6 -0.000003784 0.000002408 0.000004597 20 6 -0.000004190 0.000007930 -0.000001775 21 6 -0.000003680 0.000002465 0.000006845 22 6 0.000001104 0.000000103 -0.000000592 23 6 0.000001002 -0.000002446 -0.000000729 24 1 0.000000765 -0.000006540 0.000000864 25 1 -0.000001224 -0.000003487 0.000001421 26 1 -0.000003672 0.000005080 0.000002717 27 1 -0.000004984 0.000010270 0.000004568 28 1 -0.000004265 0.000009720 0.000006138 29 6 0.000006688 -0.000000877 -0.000002109 30 1 0.000000278 -0.000002776 0.000000175 31 1 0.000001989 0.000002799 -0.000002386 32 1 0.000005107 -0.000001792 -0.000003948 33 1 -0.000000139 0.000004426 0.000001571 34 1 0.000005508 0.000000371 -0.000005400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005208653 RMS 0.001022187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002927691 RMS 0.000352088 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.26D-07 DEPred=-5.15D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.56D-02 DXMaxT set to 3.24D-01 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00021 0.00145 0.00159 0.00196 0.00251 Eigenvalues --- 0.00313 0.01184 0.01232 0.01989 0.02013 Eigenvalues --- 0.02061 0.02143 0.02187 0.02408 0.02442 Eigenvalues --- 0.02523 0.02641 0.02740 0.02768 0.03115 Eigenvalues --- 0.03175 0.03507 0.03914 0.04010 0.04441 Eigenvalues --- 0.04736 0.04940 0.05148 0.05296 0.05400 Eigenvalues --- 0.06971 0.07090 0.08355 0.08793 0.11329 Eigenvalues --- 0.11753 0.12048 0.12129 0.12371 0.13015 Eigenvalues --- 0.13141 0.13204 0.13295 0.14011 0.14302 Eigenvalues --- 0.14479 0.14706 0.14983 0.15190 0.15840 Eigenvalues --- 0.15924 0.16018 0.16126 0.16341 0.16693 Eigenvalues --- 0.17076 0.17538 0.18665 0.19135 0.19425 Eigenvalues --- 0.19634 0.20184 0.21518 0.22035 0.22392 Eigenvalues --- 0.27968 0.30827 0.31661 0.32624 0.33408 Eigenvalues --- 0.33662 0.33714 0.33815 0.33917 0.33949 Eigenvalues --- 0.34000 0.34053 0.34144 0.34202 0.34357 Eigenvalues --- 0.34595 0.34780 0.35088 0.35135 0.35148 Eigenvalues --- 0.35301 0.35359 0.35623 0.36588 0.41517 Eigenvalues --- 0.41900 0.46466 0.47064 0.50852 0.67413 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.90527910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22117 -0.22501 0.05943 -0.05559 Iteration 1 RMS(Cart)= 0.00421028 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53026 0.00000 0.00000 0.00000 0.00000 2.53026 R2 2.84019 0.00000 0.00000 0.00000 -0.00001 2.84018 R3 2.06299 0.00000 0.00000 0.00000 0.00001 2.06300 R4 2.85929 0.00000 0.00000 0.00000 0.00001 2.85930 R5 2.06615 0.00000 0.00000 -0.00001 0.00000 2.06615 R6 2.08040 0.00000 -0.00001 0.00000 -0.00002 2.08038 R7 2.92095 0.00000 0.00001 -0.00001 0.00000 2.92095 R8 3.63693 0.00000 0.00005 0.00002 0.00007 3.63700 R9 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R10 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 R11 2.07386 0.00000 0.00001 0.00000 0.00001 2.07387 R12 3.57747 0.00000 -0.00001 0.00001 0.00001 3.57748 R13 3.57895 0.00000 -0.00001 -0.00001 -0.00002 3.57894 R14 3.58527 0.00000 -0.00002 -0.00001 -0.00003 3.58525 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R17 2.07135 0.00000 0.00001 0.00000 0.00001 2.07136 R18 2.07216 0.00000 0.00000 0.00000 -0.00001 2.07215 R19 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R20 2.06955 0.00000 0.00000 0.00000 -0.00001 2.06955 R21 2.66208 0.00000 0.00000 -0.00001 -0.00001 2.66207 R22 2.65785 0.00000 0.00001 0.00001 0.00002 2.65787 R23 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R24 2.05786 0.00000 -0.00001 -0.00001 -0.00002 2.05783 R25 2.63919 0.00000 -0.00001 0.00000 0.00000 2.63918 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63982 0.00000 0.00000 0.00000 0.00000 2.63981 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05516 0.00000 0.00000 0.00000 0.00001 2.05516 R32 2.07663 0.00000 0.00000 0.00000 0.00000 2.07664 R33 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R34 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 A1 2.18029 0.00000 0.00000 0.00001 0.00001 2.18030 A2 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 A3 2.02355 0.00000 0.00000 -0.00001 -0.00001 2.02354 A4 2.21851 0.00002 0.00000 -0.00001 -0.00001 2.21850 A5 2.05305 0.00009 -0.00001 0.00000 -0.00001 2.05304 A6 2.00925 -0.00002 0.00000 0.00001 0.00001 2.00927 A7 1.89825 0.00001 0.00006 -0.00004 0.00002 1.89828 A8 1.93053 0.00035 -0.00003 0.00000 -0.00003 1.93050 A9 1.95551 -0.00033 -0.00005 -0.00004 -0.00010 1.95541 A10 1.85756 0.00101 -0.00001 -0.00004 -0.00005 1.85751 A11 1.87465 -0.00099 0.00001 0.00005 0.00006 1.87470 A12 1.94327 -0.00001 0.00002 0.00007 0.00010 1.94336 A13 1.93746 0.00000 -0.00002 0.00000 -0.00002 1.93744 A14 1.94786 0.00000 0.00001 0.00000 0.00001 1.94787 A15 1.94472 0.00000 0.00001 0.00000 0.00001 1.94473 A16 1.88215 0.00000 0.00000 0.00000 0.00000 1.88214 A17 1.87025 0.00000 -0.00001 0.00000 -0.00001 1.87024 A18 1.87799 0.00000 0.00001 0.00001 0.00001 1.87801 A19 1.91489 0.00000 -0.00009 -0.00002 -0.00011 1.91478 A20 1.93441 0.00000 -0.00004 -0.00009 -0.00014 1.93428 A21 1.89344 0.00000 0.00014 0.00008 0.00023 1.89366 A22 1.90830 0.00000 -0.00001 0.00003 0.00003 1.90833 A23 1.92220 0.00000 0.00001 -0.00005 -0.00004 1.92216 A24 1.89046 0.00000 -0.00002 0.00005 0.00004 1.89050 A25 1.94324 0.00000 -0.00005 -0.00001 -0.00005 1.94318 A26 1.91998 0.00000 -0.00007 0.00002 -0.00005 1.91993 A27 1.96385 0.00000 0.00012 -0.00001 0.00011 1.96396 A28 1.87704 0.00000 0.00008 0.00001 0.00009 1.87713 A29 1.87939 0.00000 -0.00001 -0.00001 -0.00002 1.87937 A30 1.87695 0.00000 -0.00007 0.00000 -0.00007 1.87687 A31 1.92213 0.00000 0.00002 0.00005 0.00007 1.92221 A32 1.95413 0.00000 0.00010 0.00001 0.00011 1.95424 A33 1.94494 0.00000 -0.00008 -0.00007 -0.00015 1.94479 A34 1.87426 0.00000 0.00003 0.00001 0.00004 1.87430 A35 1.88368 0.00000 -0.00001 0.00002 0.00001 1.88369 A36 1.88177 0.00000 -0.00007 -0.00002 -0.00009 1.88169 A37 2.10216 -0.00001 0.00002 0.00006 0.00008 2.10224 A38 2.13513 0.00001 0.00001 -0.00006 -0.00005 2.13508 A39 2.04589 0.00000 -0.00003 -0.00001 -0.00004 2.04585 A40 2.12273 0.00000 0.00002 0.00000 0.00002 2.12275 A41 2.09192 0.00000 0.00002 0.00000 0.00002 2.09194 A42 2.06854 0.00000 -0.00004 0.00000 -0.00004 2.06850 A43 2.09376 0.00000 0.00000 0.00000 0.00001 2.09377 A44 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09390 A45 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A46 2.08746 0.00000 -0.00001 0.00000 -0.00002 2.08744 A47 2.09745 0.00000 0.00001 0.00000 0.00001 2.09746 A48 2.09828 0.00000 0.00001 0.00000 0.00001 2.09829 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09559 0.00000 0.00000 0.00001 0.00000 2.09559 A51 2.09254 0.00000 0.00000 -0.00001 -0.00001 2.09254 A52 2.12149 0.00000 0.00001 0.00001 0.00002 2.12151 A53 2.09001 0.00000 -0.00001 0.00001 0.00000 2.09001 A54 2.07168 0.00000 0.00000 -0.00002 -0.00002 2.07167 A55 1.94571 0.00000 0.00000 0.00000 -0.00001 1.94571 A56 1.94590 0.00000 0.00001 0.00000 0.00002 1.94592 A57 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A58 1.85772 0.00000 0.00000 0.00000 0.00000 1.85771 A59 1.88285 0.00000 0.00000 0.00000 -0.00001 1.88284 A60 1.88286 0.00000 0.00000 0.00000 0.00000 1.88286 D1 -3.10804 -0.00075 0.00006 0.00000 0.00005 -3.10799 D2 -0.04438 0.00075 -0.00004 -0.00001 -0.00006 -0.04444 D3 0.07133 -0.00075 0.00010 -0.00001 0.00009 0.07142 D4 3.13499 0.00075 0.00000 -0.00002 -0.00002 3.13497 D5 2.13502 0.00000 0.00001 -0.00001 0.00000 2.13501 D6 -2.07466 0.00000 0.00001 -0.00001 0.00000 -2.07466 D7 0.03025 0.00000 0.00002 -0.00001 0.00001 0.03026 D8 -1.04328 0.00000 -0.00004 -0.00001 -0.00004 -1.04332 D9 1.03023 0.00000 -0.00003 -0.00001 -0.00004 1.03019 D10 3.13514 0.00000 -0.00003 0.00000 -0.00003 3.13511 D11 -0.78540 0.00293 0.00000 0.00000 0.00000 -0.78540 D12 -2.81949 0.00150 -0.00002 0.00008 0.00006 -2.81943 D13 1.28427 0.00150 0.00002 0.00001 0.00003 1.28430 D14 2.43245 0.00146 0.00010 0.00001 0.00011 2.43256 D15 0.39835 0.00003 0.00008 0.00009 0.00017 0.39852 D16 -1.78107 0.00003 0.00012 0.00002 0.00014 -1.78093 D17 1.00239 0.00032 -0.00003 0.00001 -0.00002 1.00237 D18 3.10261 0.00032 -0.00003 0.00000 -0.00003 3.10258 D19 -1.08067 0.00032 -0.00001 0.00001 0.00000 -1.08067 D20 -1.05676 -0.00046 -0.00008 0.00008 0.00000 -1.05676 D21 1.04346 -0.00046 -0.00009 0.00007 -0.00001 1.04345 D22 -3.13982 -0.00046 -0.00007 0.00009 0.00002 -3.13980 D23 -3.09445 0.00014 -0.00010 0.00001 -0.00009 -3.09454 D24 -0.99423 0.00014 -0.00011 0.00000 -0.00010 -0.99433 D25 1.10568 0.00014 -0.00008 0.00001 -0.00007 1.10561 D26 1.02202 0.00034 -0.00081 -0.00021 -0.00102 1.02100 D27 -1.08714 0.00034 -0.00071 -0.00017 -0.00089 -1.08802 D28 3.12260 0.00034 -0.00076 -0.00024 -0.00099 3.12161 D29 3.10561 -0.00048 -0.00076 -0.00025 -0.00101 3.10460 D30 0.99645 -0.00048 -0.00066 -0.00021 -0.00088 0.99558 D31 -1.07699 -0.00048 -0.00071 -0.00028 -0.00098 -1.07797 D32 -1.15034 0.00014 -0.00075 -0.00023 -0.00098 -1.15132 D33 3.02369 0.00014 -0.00066 -0.00020 -0.00085 3.02284 D34 0.95025 0.00014 -0.00070 -0.00026 -0.00095 0.94929 D35 -3.13384 0.00000 -0.00088 -0.00010 -0.00098 -3.13482 D36 -1.05473 0.00000 -0.00086 -0.00008 -0.00094 -1.05567 D37 1.03757 0.00000 -0.00092 -0.00008 -0.00100 1.03658 D38 -1.00898 0.00000 -0.00099 -0.00021 -0.00120 -1.01018 D39 1.07013 0.00000 -0.00098 -0.00019 -0.00116 1.06897 D40 -3.12075 0.00000 -0.00104 -0.00018 -0.00122 -3.12197 D41 1.06632 0.00000 -0.00101 -0.00016 -0.00117 1.06515 D42 -3.13776 0.00000 -0.00099 -0.00013 -0.00112 -3.13888 D43 -1.04545 0.00000 -0.00105 -0.00013 -0.00118 -1.04663 D44 -3.11123 0.00000 -0.00002 -0.00015 -0.00017 -3.11140 D45 -1.02719 0.00000 0.00010 -0.00010 0.00000 -1.02719 D46 1.08204 0.00000 0.00002 -0.00016 -0.00014 1.08191 D47 1.05891 0.00000 0.00012 -0.00008 0.00004 1.05894 D48 -3.14024 0.00000 0.00024 -0.00003 0.00021 -3.14004 D49 -1.03101 0.00000 0.00017 -0.00010 0.00007 -1.03094 D50 -1.03598 0.00000 0.00012 -0.00007 0.00005 -1.03594 D51 1.04805 0.00000 0.00024 -0.00002 0.00022 1.04827 D52 -3.12590 0.00000 0.00016 -0.00008 0.00008 -3.12582 D53 1.11701 0.00000 0.00572 0.00046 0.00617 1.12319 D54 -2.02164 0.00000 0.00621 0.00056 0.00677 -2.01487 D55 -3.07013 0.00000 0.00571 0.00045 0.00615 -3.06398 D56 0.07440 0.00000 0.00620 0.00055 0.00675 0.08115 D57 -0.98396 0.00000 0.00570 0.00049 0.00619 -0.97777 D58 2.16057 0.00000 0.00619 0.00060 0.00679 2.16736 D59 -3.13843 0.00000 0.00054 0.00015 0.00069 -3.13774 D60 0.00497 0.00000 0.00068 0.00017 0.00084 0.00581 D61 0.00037 0.00000 0.00007 0.00005 0.00012 0.00049 D62 -3.13941 0.00000 0.00021 0.00006 0.00027 -3.13914 D63 3.14020 0.00000 -0.00053 -0.00014 -0.00067 3.13953 D64 -0.00343 0.00000 -0.00057 -0.00018 -0.00074 -0.00417 D65 0.00146 0.00000 -0.00005 -0.00004 -0.00009 0.00137 D66 3.14101 0.00000 -0.00009 -0.00007 -0.00016 3.14085 D67 -0.00154 0.00000 -0.00003 -0.00002 -0.00005 -0.00159 D68 3.14150 0.00000 0.00004 -0.00003 0.00001 3.14151 D69 3.13828 0.00000 -0.00017 -0.00003 -0.00020 3.13808 D70 -0.00188 0.00000 -0.00010 -0.00004 -0.00014 -0.00202 D71 0.00087 0.00000 -0.00002 -0.00004 -0.00005 0.00081 D72 -3.14047 0.00000 0.00003 -0.00001 0.00002 -3.14045 D73 3.14102 0.00000 -0.00009 -0.00003 -0.00011 3.14091 D74 -0.00032 0.00000 -0.00004 0.00000 -0.00004 -0.00036 D75 0.00093 0.00000 0.00003 0.00005 0.00008 0.00101 D76 -3.14084 0.00000 0.00008 0.00004 0.00011 -3.14072 D77 -3.14091 0.00000 -0.00002 0.00003 0.00001 -3.14091 D78 0.00050 0.00000 0.00003 0.00002 0.00004 0.00055 D79 -0.00214 0.00000 0.00001 -0.00001 -0.00001 -0.00214 D80 3.14148 0.00000 0.00004 0.00002 0.00006 3.14154 D81 3.13963 0.00000 -0.00004 0.00000 -0.00004 3.13959 D82 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.021586 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-4.434589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116073 0.698463 0.113696 2 6 0 0.329872 -0.134116 1.062775 3 6 0 1.503114 0.085978 1.992536 4 1 0 2.350734 0.474489 1.407252 5 6 0 1.971735 -1.254127 2.603850 6 1 0 2.241545 -1.971865 1.818509 7 1 0 2.845553 -1.119045 3.249301 8 1 0 1.181286 -1.717303 3.208035 9 14 0 1.107065 1.379865 3.361168 10 6 0 -0.388516 0.805117 4.369534 11 1 0 -0.642094 1.527674 5.154205 12 1 0 -1.263970 0.704260 3.717594 13 1 0 -0.222177 -0.165146 4.851609 14 6 0 0.736409 3.073731 2.599418 15 1 0 0.542726 3.808782 3.389720 16 1 0 1.576836 3.447946 2.002599 17 1 0 -0.144953 3.036366 1.950439 18 6 0 2.625774 1.551054 4.485312 19 6 0 3.837850 2.056627 3.975685 20 6 0 4.970751 2.188624 4.779037 21 6 0 4.919104 1.816934 6.124272 22 6 0 3.731011 1.314018 6.655142 23 6 0 2.602206 1.183304 5.842665 24 1 0 1.687517 0.788769 6.279062 25 1 0 3.682074 1.023070 7.701689 26 1 0 5.799527 1.919331 6.753651 27 1 0 5.892654 2.582070 4.357615 28 1 0 3.903530 2.356695 2.930948 29 6 0 -1.315014 0.447284 -0.757128 30 1 0 -2.058109 1.251059 -0.660402 31 1 0 -1.038952 0.405225 -1.819980 32 1 0 -1.806118 -0.497622 -0.499497 33 1 0 0.433826 1.620350 -0.085116 34 1 0 -0.242849 -1.047229 1.246216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338957 0.000000 3 C 2.554789 1.513074 0.000000 4 H 2.794385 2.138445 1.100890 0.000000 5 C 3.791098 2.514965 1.545701 2.136259 0.000000 6 H 3.949102 2.757345 2.193236 2.483083 1.097592 7 H 4.680447 3.475577 2.198563 2.485426 1.094720 8 H 4.134490 2.798845 2.198371 3.068286 1.097443 9 Si 3.536446 2.859856 1.924618 2.486807 2.873865 10 C 4.265883 3.511822 3.121785 4.048199 3.595679 11 H 5.135272 4.521732 4.083694 4.909773 4.590732 12 H 3.782299 3.208001 3.318863 4.296110 3.942777 13 H 4.817147 3.828966 3.348730 4.346562 3.324387 14 C 3.542237 3.580060 3.143694 3.283803 4.500711 15 H 4.565133 4.583277 4.090690 4.279788 5.319089 16 H 3.740796 3.907602 3.362791 3.129665 4.756778 17 H 2.973255 3.326464 3.379747 3.617557 4.828628 18 C 5.230265 4.452497 3.101733 3.272475 3.440451 19 C 5.691492 5.058687 3.642436 3.363261 4.040472 20 C 7.061287 6.383062 4.920388 4.601270 5.057477 21 C 7.920291 7.105378 5.633511 5.536150 5.523746 22 C 7.613770 6.703686 5.311451 5.490932 5.109148 23 C 6.359654 5.454030 4.151581 4.498727 4.102254 24 H 6.424394 5.468507 4.347669 4.926780 4.214426 25 H 8.491698 7.526720 6.182268 6.457039 5.839422 26 H 8.976294 8.155970 6.669975 6.524242 6.476394 27 H 7.593658 7.012716 5.576033 5.068702 5.758968 28 H 5.181105 4.739751 3.434934 2.876721 4.108146 29 C 1.502959 2.521056 3.953864 4.257111 4.999370 30 H 2.162427 3.254305 4.591057 4.931141 5.759422 31 H 2.162590 3.236487 4.593397 4.680790 5.602496 32 H 2.159369 2.671195 4.183519 4.675479 4.947245 33 H 1.091692 2.099193 2.795409 2.686018 4.225911 34 H 2.084734 1.093360 2.211230 3.011350 2.605832 6 7 8 9 10 6 H 0.000000 7 H 1.771805 0.000000 8 H 1.766277 1.769011 0.000000 9 Si 3.860174 3.046212 3.101840 0.000000 10 C 4.597454 3.926388 3.189979 1.893118 0.000000 11 H 5.629300 4.774669 4.200258 2.509259 1.096402 12 H 4.801751 4.520169 3.478922 2.491042 1.096183 13 H 4.305097 3.590025 2.660871 2.524947 1.096119 14 C 5.322903 4.738165 4.849984 1.893893 3.089559 15 H 6.226603 5.441160 5.565824 2.493779 3.293820 16 H 5.463522 4.901155 5.318772 2.518601 4.055802 17 H 5.549339 5.281819 5.092920 2.510319 3.299972 18 C 4.435136 2.950501 3.794752 1.897231 3.107374 19 C 4.840491 3.405464 4.678587 2.879727 4.425332 20 C 5.789902 4.218677 5.664306 4.194343 5.550092 21 C 6.329607 4.602722 5.913252 4.728363 5.680995 22 C 6.033951 4.278270 5.250957 4.211852 4.738511 23 C 5.126305 3.476430 4.168190 2.903775 3.355228 24 H 5.274902 3.763012 3.995982 3.033220 2.820723 25 H 6.756965 5.011206 5.827221 5.059456 5.265023 26 H 7.221930 5.498924 6.864739 5.815425 6.724386 27 H 6.365217 4.920512 6.480982 5.033892 6.527695 28 H 4.768244 3.647113 4.907632 2.993243 4.785246 29 C 5.013512 5.984579 5.161345 4.867909 5.221983 30 H 5.917708 6.704407 5.854030 5.119369 5.318520 31 H 5.445257 6.565850 5.891989 5.692066 6.236431 32 H 4.891842 6.006471 4.915079 5.188095 5.235856 33 H 4.449230 4.943587 4.747997 3.519653 4.602690 34 H 2.711952 3.681811 2.515133 3.490856 3.634215 11 12 13 14 15 11 H 0.000000 12 H 1.768782 0.000000 13 H 1.770179 1.768386 0.000000 14 C 3.288996 3.296396 4.059751 0.000000 15 H 3.117798 3.606898 4.302825 1.096536 0.000000 16 H 4.306241 4.305717 4.940419 1.096607 1.767397 17 H 3.575950 3.132691 4.321161 1.095158 1.772304 18 C 3.335705 4.054203 3.345197 3.073246 3.261404 19 C 4.662467 5.284324 4.710344 3.542251 3.777731 20 C 5.664065 6.496287 5.701930 4.843945 4.915539 21 C 5.652576 6.727596 5.655182 5.612403 5.531539 22 C 4.628445 5.826734 4.590027 5.339768 5.201153 23 C 3.334374 4.437649 3.282933 4.192083 4.141442 24 H 2.690422 3.908905 2.567977 4.434573 4.333513 25 H 5.044079 6.359089 4.977749 6.238214 6.017374 26 H 6.648767 7.783767 6.650092 6.650222 6.520738 27 H 6.667026 7.426512 6.721784 5.469904 5.573453 28 H 5.127654 5.482008 5.202891 3.264155 3.689720 29 C 6.046811 4.482386 5.746938 4.730007 5.652187 30 H 5.990932 4.482912 5.979845 4.664536 5.450667 31 H 7.075072 5.550206 6.745558 5.459296 6.420816 32 H 6.117280 4.418405 5.590505 5.368639 6.260047 33 H 5.349456 4.264076 5.290519 3.067670 4.107990 34 H 4.697009 3.196578 3.711786 4.446618 5.365872 16 17 18 19 20 16 H 0.000000 17 H 1.771067 0.000000 18 C 3.295806 4.038399 0.000000 19 C 3.307722 4.574302 1.408706 0.000000 20 C 4.562144 5.906781 2.447792 1.395085 0.000000 21 C 5.551499 6.674772 2.831297 2.417227 1.396595 22 C 5.553402 6.334336 2.446609 2.782512 2.412813 23 C 4.574505 5.111766 1.406486 2.403149 2.784238 24 H 5.037024 5.210242 2.163087 3.396608 3.871602 25 H 6.541535 7.195581 3.426312 3.869834 3.400162 26 H 6.537605 7.723695 3.918379 3.403545 2.158354 27 H 4.992207 6.515642 3.428091 2.155036 1.087337 28 H 2.732429 4.220612 2.167433 1.088958 2.140710 29 C 4.998286 3.924704 6.650662 7.179242 8.555246 30 H 5.013054 3.696481 6.964706 7.543512 8.937080 31 H 5.541895 4.683822 7.382402 7.752423 9.101871 32 H 5.768220 4.609850 6.977612 7.642370 9.000266 33 H 3.000855 2.546286 5.069345 5.316750 6.675823 34 H 4.908153 4.145028 5.046961 5.808273 7.080480 21 22 23 24 25 21 C 0.000000 22 C 1.395103 0.000000 23 C 2.418431 1.396928 0.000000 24 H 3.394737 2.143173 1.087546 0.000000 25 H 2.156086 1.087339 2.155867 2.461102 0.000000 26 H 1.087082 2.157514 3.405069 4.290924 2.487100 27 H 2.157385 3.399895 3.871559 4.958938 4.301160 28 H 3.394120 3.871248 3.398292 4.310333 4.958585 29 C 9.385832 9.008627 7.709968 7.657662 9.841444 30 H 9.748513 9.329258 8.000813 7.899341 10.145258 31 H 10.030079 9.767607 8.519364 8.554252 10.645751 32 H 9.719058 9.226630 7.904546 7.733638 9.984599 33 H 7.662432 7.509751 6.327043 6.539575 8.458262 34 H 7.657977 7.115022 5.847816 5.694448 7.833536 26 27 28 29 30 26 H 0.000000 27 H 2.487747 0.000000 28 H 4.289423 2.458208 0.000000 29 C 10.449662 9.092216 6.669405 0.000000 30 H 10.823919 9.495616 7.047082 1.098908 0.000000 31 H 11.070884 9.536692 7.127950 1.098925 1.760323 32 H 10.784046 9.609742 7.246734 1.095630 1.774057 33 H 8.697636 7.103631 4.655931 2.210458 2.584003 34 H 8.697277 7.777983 5.622942 2.719650 3.494638 31 32 33 34 31 H 0.000000 32 H 1.774079 0.000000 33 H 2.579798 3.110445 0.000000 34 H 3.484963 2.406947 3.057174 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2528105 0.3010399 0.2993407 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.5609801790 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000118 0.000135 -0.000079 Rot= 1.000000 -0.000018 -0.000005 -0.000021 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941305655 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002251095 -0.001597902 -0.002460495 2 6 -0.003722058 0.003282377 0.003923030 3 6 0.002656403 -0.005221452 -0.002114667 4 1 -0.001174665 0.003548061 0.000646183 5 6 0.000006549 0.000002439 -0.000004339 6 1 0.000009468 0.000004857 -0.000006249 7 1 0.000006644 0.000003476 -0.000004202 8 1 0.000008055 -0.000001388 -0.000005794 9 14 -0.000002281 -0.000001339 0.000000850 10 6 0.000000345 -0.000008706 -0.000000368 11 1 -0.000001956 -0.000011072 0.000000426 12 1 0.000000524 -0.000010237 -0.000001242 13 1 0.000003123 -0.000009137 -0.000003149 14 6 -0.000005914 -0.000000575 0.000003900 15 1 -0.000008587 -0.000003598 0.000005822 16 1 -0.000007411 0.000002645 0.000005672 17 1 -0.000006107 -0.000003537 0.000003564 18 6 -0.000002471 0.000000455 0.000001189 19 6 -0.000002619 0.000005268 0.000003471 20 6 -0.000003936 0.000007040 0.000003476 21 6 -0.000003069 0.000003625 0.000002956 22 6 -0.000001989 -0.000001092 0.000001462 23 6 -0.000001075 -0.000002812 0.000000173 24 1 -0.000000596 -0.000006482 -0.000000268 25 1 -0.000001486 -0.000003277 0.000000575 26 1 -0.000003743 0.000005223 0.000003024 27 1 -0.000005172 0.000010592 0.000004777 28 1 -0.000004332 0.000007285 0.000002748 29 6 0.000002822 -0.000001271 -0.000002176 30 1 0.000000124 -0.000002702 -0.000000398 31 1 0.000002973 0.000002973 -0.000001920 32 1 0.000005388 -0.000002232 -0.000003883 33 1 -0.000000771 0.000004082 0.000001073 34 1 0.000006725 -0.000001590 -0.000005222 ------------------------------------------------------------------- Cartesian Forces: Max 0.005221452 RMS 0.001023606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002931069 RMS 0.000352489 Search for a local minimum. Step number 6 out of a maximum of 186 on scan point 64 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.93D-08 DEPred=-4.43D-08 R= 8.85D-01 Trust test= 8.85D-01 RLast= 1.66D-02 DXMaxT set to 3.24D-01 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00025 0.00142 0.00159 0.00196 0.00251 Eigenvalues --- 0.00313 0.01167 0.01227 0.01993 0.02014 Eigenvalues --- 0.02062 0.02143 0.02188 0.02404 0.02443 Eigenvalues --- 0.02523 0.02641 0.02741 0.02754 0.03118 Eigenvalues --- 0.03164 0.03508 0.03920 0.04027 0.04424 Eigenvalues --- 0.04735 0.04905 0.05148 0.05286 0.05397 Eigenvalues --- 0.06969 0.07089 0.08359 0.08723 0.11339 Eigenvalues --- 0.11731 0.12068 0.12140 0.12269 0.12994 Eigenvalues --- 0.13098 0.13198 0.13332 0.13944 0.14226 Eigenvalues --- 0.14453 0.14716 0.14959 0.15211 0.15839 Eigenvalues --- 0.15910 0.16013 0.16135 0.16374 0.16680 Eigenvalues --- 0.17082 0.17168 0.18651 0.19067 0.19410 Eigenvalues --- 0.19630 0.20174 0.21525 0.22031 0.22397 Eigenvalues --- 0.27971 0.30809 0.31650 0.32640 0.33398 Eigenvalues --- 0.33660 0.33712 0.33815 0.33914 0.33948 Eigenvalues --- 0.33999 0.34053 0.34143 0.34194 0.34356 Eigenvalues --- 0.34591 0.34753 0.35087 0.35136 0.35148 Eigenvalues --- 0.35294 0.35358 0.35591 0.36599 0.41516 Eigenvalues --- 0.41909 0.46455 0.47062 0.50845 0.67390 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.90821060D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95084 0.07010 -0.00409 -0.01490 -0.00195 Iteration 1 RMS(Cart)= 0.00038504 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53026 0.00000 0.00000 0.00000 0.00000 2.53026 R2 2.84018 0.00000 0.00000 0.00000 0.00000 2.84018 R3 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R4 2.85930 0.00000 0.00000 0.00000 0.00000 2.85929 R5 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R6 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 R7 2.92095 0.00000 0.00000 0.00000 0.00000 2.92095 R8 3.63700 0.00000 -0.00001 0.00000 0.00000 3.63700 R9 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R10 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 R11 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R12 3.57748 0.00000 0.00000 0.00000 0.00000 3.57748 R13 3.57894 0.00000 0.00000 0.00000 0.00000 3.57894 R14 3.58525 0.00000 0.00000 0.00000 0.00000 3.58525 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R17 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 R18 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R19 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R20 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 R21 2.66207 0.00000 0.00000 0.00000 0.00000 2.66207 R22 2.65787 0.00000 0.00000 0.00000 0.00000 2.65787 R23 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R24 2.05783 0.00000 0.00000 0.00000 0.00000 2.05784 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63918 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63981 0.00000 0.00000 0.00000 0.00000 2.63981 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05516 0.00000 0.00000 0.00000 0.00000 2.05516 R32 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R33 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R34 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 A1 2.18030 0.00000 0.00000 0.00000 0.00000 2.18030 A2 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 A3 2.02354 0.00000 0.00000 0.00000 0.00000 2.02354 A4 2.21850 0.00003 -0.00001 0.00000 -0.00001 2.21850 A5 2.05304 0.00009 0.00001 0.00000 0.00000 2.05304 A6 2.00927 -0.00003 0.00000 0.00000 0.00001 2.00927 A7 1.89828 0.00001 -0.00001 0.00001 0.00000 1.89828 A8 1.93050 0.00035 0.00000 0.00000 0.00000 1.93050 A9 1.95541 -0.00033 0.00001 0.00000 0.00001 1.95542 A10 1.85751 0.00102 0.00000 0.00000 0.00001 1.85751 A11 1.87470 -0.00100 0.00000 0.00000 -0.00001 1.87469 A12 1.94336 -0.00001 -0.00001 0.00000 -0.00001 1.94335 A13 1.93744 0.00000 0.00000 0.00000 0.00000 1.93744 A14 1.94787 0.00000 0.00000 0.00000 0.00000 1.94787 A15 1.94473 0.00000 0.00000 0.00000 0.00000 1.94473 A16 1.88214 0.00000 0.00000 0.00000 0.00000 1.88214 A17 1.87024 0.00000 0.00000 0.00000 0.00000 1.87024 A18 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A19 1.91478 0.00000 0.00001 0.00000 0.00001 1.91479 A20 1.93428 0.00000 0.00001 0.00000 0.00001 1.93428 A21 1.89366 0.00000 -0.00002 -0.00001 -0.00003 1.89364 A22 1.90833 0.00000 0.00000 0.00001 0.00000 1.90833 A23 1.92216 0.00000 0.00000 0.00000 0.00000 1.92216 A24 1.89050 0.00000 0.00000 0.00001 0.00001 1.89050 A25 1.94318 0.00000 0.00000 0.00000 0.00000 1.94319 A26 1.91993 0.00000 0.00001 0.00000 0.00001 1.91994 A27 1.96396 0.00000 -0.00001 0.00000 -0.00001 1.96395 A28 1.87713 0.00000 -0.00001 0.00000 -0.00001 1.87712 A29 1.87937 0.00000 0.00000 0.00000 0.00000 1.87937 A30 1.87687 0.00000 0.00001 0.00000 0.00000 1.87688 A31 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A32 1.95424 0.00000 -0.00001 0.00000 -0.00001 1.95423 A33 1.94479 0.00000 0.00001 -0.00001 0.00000 1.94479 A34 1.87430 0.00000 0.00000 0.00000 0.00000 1.87430 A35 1.88369 0.00000 0.00000 0.00000 0.00000 1.88370 A36 1.88169 0.00000 0.00001 0.00000 0.00001 1.88170 A37 2.10224 0.00000 -0.00001 0.00000 0.00000 2.10224 A38 2.13508 0.00000 0.00000 0.00000 0.00000 2.13509 A39 2.04585 0.00000 0.00000 0.00000 0.00000 2.04585 A40 2.12275 0.00000 0.00000 0.00000 0.00000 2.12275 A41 2.09194 0.00000 0.00000 0.00000 0.00000 2.09193 A42 2.06850 0.00000 0.00000 0.00000 0.00000 2.06850 A43 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A44 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A45 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A46 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A49 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A50 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12151 0.00000 0.00000 0.00000 0.00000 2.12151 A53 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A54 2.07167 0.00000 0.00000 0.00000 0.00000 2.07167 A55 1.94571 0.00000 0.00000 0.00000 0.00000 1.94571 A56 1.94592 0.00000 0.00000 0.00000 0.00000 1.94592 A57 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A58 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A59 1.88284 0.00000 0.00000 0.00000 0.00000 1.88284 A60 1.88286 0.00000 0.00000 0.00000 0.00000 1.88286 D1 -3.10799 -0.00075 -0.00001 0.00000 -0.00001 -3.10800 D2 -0.04444 0.00075 0.00001 0.00000 0.00000 -0.04443 D3 0.07142 -0.00075 -0.00002 0.00000 -0.00001 0.07141 D4 3.13497 0.00075 0.00000 0.00000 0.00001 3.13498 D5 2.13501 0.00000 0.00000 0.00002 0.00001 2.13503 D6 -2.07466 0.00000 0.00000 0.00001 0.00001 -2.07465 D7 0.03026 0.00000 0.00000 0.00002 0.00002 0.03027 D8 -1.04332 0.00000 0.00000 0.00001 0.00001 -1.04331 D9 1.03019 0.00000 0.00000 0.00001 0.00001 1.03020 D10 3.13511 0.00000 0.00000 0.00001 0.00001 3.13512 D11 -0.78540 0.00293 0.00000 0.00000 0.00000 -0.78540 D12 -2.81943 0.00150 0.00000 0.00000 -0.00001 -2.81944 D13 1.28430 0.00150 0.00000 0.00000 0.00000 1.28430 D14 2.43256 0.00146 -0.00002 0.00000 -0.00002 2.43254 D15 0.39852 0.00003 -0.00002 0.00000 -0.00002 0.39850 D16 -1.78093 0.00003 -0.00002 0.00000 -0.00002 -1.78095 D17 1.00237 0.00032 0.00001 -0.00001 0.00000 1.00237 D18 3.10258 0.00032 0.00001 -0.00001 0.00000 3.10257 D19 -1.08067 0.00032 0.00001 -0.00001 0.00000 -1.08067 D20 -1.05676 -0.00046 0.00001 -0.00002 0.00000 -1.05677 D21 1.04345 -0.00046 0.00001 -0.00002 0.00000 1.04344 D22 -3.13980 -0.00046 0.00001 -0.00001 0.00000 -3.13980 D23 -3.09454 0.00014 0.00002 -0.00001 0.00001 -3.09453 D24 -0.99433 0.00014 0.00002 -0.00001 0.00001 -0.99432 D25 1.10561 0.00014 0.00002 -0.00001 0.00001 1.10562 D26 1.02100 0.00034 0.00011 -0.00001 0.00010 1.02110 D27 -1.08802 0.00034 0.00010 -0.00002 0.00008 -1.08794 D28 3.12161 0.00034 0.00011 -0.00002 0.00009 3.12170 D29 3.10460 -0.00048 0.00011 -0.00001 0.00010 3.10470 D30 0.99558 -0.00048 0.00010 -0.00001 0.00009 0.99566 D31 -1.07797 -0.00048 0.00011 -0.00002 0.00009 -1.07788 D32 -1.15132 0.00014 0.00011 -0.00001 0.00010 -1.15122 D33 3.02284 0.00014 0.00010 -0.00002 0.00008 3.02292 D34 0.94929 0.00014 0.00011 -0.00002 0.00009 0.94938 D35 -3.13482 0.00000 0.00010 -0.00002 0.00008 -3.13474 D36 -1.05567 0.00000 0.00009 -0.00001 0.00008 -1.05559 D37 1.03658 0.00000 0.00010 -0.00001 0.00008 1.03666 D38 -1.01018 0.00000 0.00011 -0.00001 0.00010 -1.01008 D39 1.06897 0.00000 0.00011 -0.00001 0.00010 1.06906 D40 -3.12197 0.00000 0.00011 -0.00001 0.00010 -3.12187 D41 1.06515 0.00000 0.00011 0.00000 0.00011 1.06526 D42 -3.13888 0.00000 0.00011 0.00000 0.00011 -3.13877 D43 -1.04663 0.00000 0.00011 0.00000 0.00011 -1.04652 D44 -3.11140 0.00000 -0.00001 -0.00007 -0.00008 -3.11148 D45 -1.02719 0.00000 -0.00002 -0.00007 -0.00009 -1.02729 D46 1.08191 0.00000 -0.00002 -0.00007 -0.00008 1.08182 D47 1.05894 0.00000 -0.00003 -0.00007 -0.00010 1.05885 D48 -3.14004 0.00000 -0.00004 -0.00007 -0.00011 -3.14015 D49 -1.03094 0.00000 -0.00003 -0.00007 -0.00010 -1.03104 D50 -1.03594 0.00000 -0.00003 -0.00008 -0.00010 -1.03604 D51 1.04827 0.00000 -0.00004 -0.00008 -0.00012 1.04815 D52 -3.12582 0.00000 -0.00003 -0.00007 -0.00011 -3.12593 D53 1.12319 0.00000 -0.00057 0.00000 -0.00057 1.12262 D54 -2.01487 0.00000 -0.00062 0.00001 -0.00061 -2.01547 D55 -3.06398 0.00000 -0.00056 -0.00001 -0.00058 -3.06456 D56 0.08115 0.00000 -0.00061 0.00000 -0.00061 0.08054 D57 -0.97777 0.00000 -0.00056 0.00000 -0.00057 -0.97834 D58 2.16736 0.00000 -0.00061 0.00001 -0.00060 2.16676 D59 -3.13774 0.00000 -0.00006 0.00001 -0.00005 -3.13778 D60 0.00581 0.00000 -0.00007 0.00001 -0.00006 0.00575 D61 0.00049 0.00000 -0.00001 0.00000 -0.00001 0.00048 D62 -3.13914 0.00000 -0.00002 -0.00001 -0.00003 -3.13917 D63 3.13953 0.00000 0.00006 -0.00001 0.00004 3.13958 D64 -0.00417 0.00000 0.00006 -0.00001 0.00005 -0.00413 D65 0.00137 0.00000 0.00001 0.00000 0.00001 0.00138 D66 3.14085 0.00000 0.00001 0.00000 0.00002 3.14087 D67 -0.00159 0.00000 0.00000 0.00000 0.00001 -0.00158 D68 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D69 3.13808 0.00000 0.00002 0.00001 0.00002 3.13810 D70 -0.00202 0.00000 0.00001 0.00000 0.00002 -0.00200 D71 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D72 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D73 3.14091 0.00000 0.00001 0.00000 0.00001 3.14092 D74 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 D75 0.00101 0.00000 -0.00001 0.00000 -0.00001 0.00101 D76 -3.14072 0.00000 -0.00001 0.00000 -0.00001 -3.14073 D77 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D78 0.00055 0.00000 0.00000 0.00000 0.00000 0.00054 D79 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D80 3.14154 0.00000 -0.00001 0.00000 -0.00001 3.14154 D81 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D82 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.649899D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.339 -DE/DX = 0.0 ! ! R2 R(1,29) 1.503 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5131 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1009 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5457 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9246 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0947 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0974 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8931 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8939 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8972 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0962 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0961 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0952 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0875 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.9219 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.1052 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.9402 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.1109 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.6304 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.1224 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7634 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.6094 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 112.0367 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.4274 -DE/DX = 0.001 ! ! A11 A(4,3,9) 107.4125 -DE/DX = -0.001 ! ! A12 A(5,3,9) 111.3464 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0074 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.6048 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4248 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8389 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1567 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.6019 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7088 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.8259 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.4989 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.3391 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1319 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.3175 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3362 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0037 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5267 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5516 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6798 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5368 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.1344 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9698 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.4283 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3895 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9276 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.8126 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4497 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3313 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2187 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6245 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8591 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5163 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.964 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9715 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0645 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6014 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1756 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.223 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0378 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0685 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8937 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5534 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7488 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6977 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4808 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4929 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4357 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4391 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.879 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8798 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.0746 -DE/DX = -0.0007 ! ! D2 D(29,1,2,34) -2.5462 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) 4.0923 -DE/DX = -0.0007 ! ! D4 D(33,1,2,34) 179.6207 -DE/DX = 0.0007 ! ! D5 D(2,1,29,30) 122.3273 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -118.8693 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.7337 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.778 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.0254 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.6284 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -44.9999 -DE/DX = 0.0029 ! ! D12 D(1,2,3,5) -161.5416 -DE/DX = 0.0015 ! ! D13 D(1,2,3,9) 73.585 -DE/DX = 0.0015 ! ! D14 D(34,2,3,4) 139.3754 -DE/DX = 0.0015 ! ! D15 D(34,2,3,5) 22.8337 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -102.0396 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 57.4314 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 177.7646 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -61.9177 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -60.5481 -DE/DX = -0.0005 ! ! D21 D(4,3,5,7) 59.7851 -DE/DX = -0.0005 ! ! D22 D(4,3,5,8) -179.8972 -DE/DX = -0.0005 ! ! D23 D(9,3,5,6) -177.3041 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.9709 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 63.3468 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 58.4991 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -62.3392 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) 178.8552 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) 177.8806 -DE/DX = -0.0005 ! ! D30 D(4,3,9,14) 57.0423 -DE/DX = -0.0005 ! ! D31 D(4,3,9,18) -61.7633 -DE/DX = -0.0005 ! ! D32 D(5,3,9,10) -65.9657 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 173.196 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 54.3905 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -179.6121 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.4857 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.3914 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -57.8792 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 61.2472 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -178.8757 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 61.0288 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) -179.8447 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -59.9676 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -178.27 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -58.8539 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 61.9886 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 60.6731 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) -179.9109 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -59.0684 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -59.3549 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 60.0612 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) -179.0963 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 64.3539 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -115.4433 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -175.5531 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 4.6497 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -56.0223 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 124.1806 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.7791 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.3331 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0282 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8597 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.882 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.2392 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0786 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9575 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0908 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) 179.995 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7985 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1156 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0467 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9346 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9607 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0206 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.058 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.95 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9607 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0312 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1228 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) 179.9971 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8852 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00811260 RMS(Int)= 0.00512564 Iteration 2 RMS(Cart)= 0.00013520 RMS(Int)= 0.00512546 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00512546 Iteration 1 RMS(Cart)= 0.00485030 RMS(Int)= 0.00311210 Iteration 2 RMS(Cart)= 0.00291806 RMS(Int)= 0.00346338 Iteration 3 RMS(Cart)= 0.00176207 RMS(Int)= 0.00395625 Iteration 4 RMS(Cart)= 0.00106641 RMS(Int)= 0.00432480 Iteration 5 RMS(Cart)= 0.00064628 RMS(Int)= 0.00456769 Iteration 6 RMS(Cart)= 0.00039198 RMS(Int)= 0.00472107 Iteration 7 RMS(Cart)= 0.00023787 RMS(Int)= 0.00481617 Iteration 8 RMS(Cart)= 0.00014439 RMS(Int)= 0.00487459 Iteration 9 RMS(Cart)= 0.00008766 RMS(Int)= 0.00491031 Iteration 10 RMS(Cart)= 0.00005323 RMS(Int)= 0.00493208 Iteration 11 RMS(Cart)= 0.00003232 RMS(Int)= 0.00494534 Iteration 12 RMS(Cart)= 0.00001963 RMS(Int)= 0.00495340 Iteration 13 RMS(Cart)= 0.00001192 RMS(Int)= 0.00495830 Iteration 14 RMS(Cart)= 0.00000724 RMS(Int)= 0.00496128 Iteration 15 RMS(Cart)= 0.00000440 RMS(Int)= 0.00496309 Iteration 16 RMS(Cart)= 0.00000267 RMS(Int)= 0.00496419 Iteration 17 RMS(Cart)= 0.00000162 RMS(Int)= 0.00496485 Iteration 18 RMS(Cart)= 0.00000098 RMS(Int)= 0.00496526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102541 0.698614 0.102319 2 6 0 0.311908 -0.121513 1.076275 3 6 0 1.492844 0.080986 2.000293 4 1 0 2.327479 0.504582 1.420604 5 6 0 1.961639 -1.259838 2.609897 6 1 0 2.233109 -1.975978 1.823668 7 1 0 2.834443 -1.125229 3.256816 8 1 0 1.170696 -1.724689 3.212146 9 14 0 1.100948 1.374559 3.370415 10 6 0 -0.388164 0.796931 4.386683 11 1 0 -0.639361 1.519293 5.172298 12 1 0 -1.266715 0.693783 3.739280 13 1 0 -0.217162 -0.172720 4.868359 14 6 0 0.722659 3.067295 2.609905 15 1 0 0.531322 3.802218 3.400898 16 1 0 1.559232 3.443155 2.008719 17 1 0 -0.161882 3.027706 1.965392 18 6 0 2.625040 1.549532 4.486670 19 6 0 3.833566 2.056916 3.970444 20 6 0 4.970281 2.191759 4.767916 21 6 0 4.926160 1.821178 6.113728 22 6 0 3.741724 1.316505 6.651070 23 6 0 2.609055 1.182947 5.844450 24 1 0 1.697338 0.787079 6.285834 25 1 0 3.698649 1.026396 7.698108 26 1 0 5.809574 1.925788 6.738538 27 1 0 5.889296 2.586549 4.341471 28 1 0 3.893379 2.356149 2.925112 29 6 0 -1.294695 0.453634 -0.779529 30 1 0 -2.021182 1.275419 -0.711590 31 1 0 -1.005056 0.381209 -1.837169 32 1 0 -1.810002 -0.474254 -0.507528 33 1 0 0.470222 1.603572 -0.109518 34 1 0 -0.269930 -1.028905 1.259440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339017 0.000000 3 C 2.555195 1.513085 0.000000 4 H 2.771375 2.138477 1.100948 0.000000 5 C 3.792667 2.523766 1.545702 2.159035 0.000000 6 H 3.946105 2.772842 2.193237 2.514864 1.097592 7 H 4.680079 3.482154 2.198566 2.506984 1.094720 8 H 4.143013 2.805288 2.198370 3.085031 1.097443 9 Si 3.547639 2.850245 1.924616 2.462316 2.873887 10 C 4.294999 3.506058 3.121798 4.032096 3.592887 11 H 5.163950 4.513819 4.083704 4.889476 4.588537 12 H 3.818744 3.201305 3.318849 4.281387 3.938833 13 H 4.846391 3.829157 3.348775 4.338311 3.321092 14 C 3.546772 3.562195 3.143701 3.249213 4.501017 15 H 4.573266 4.565926 4.090695 4.245250 5.319389 16 H 3.732071 3.890003 3.362835 3.093751 4.758307 17 H 2.983158 3.306446 3.379718 3.586066 4.827812 18 C 5.233192 4.446771 3.101705 3.252880 3.443101 19 C 5.683336 5.052113 3.642084 3.343609 4.044262 20 C 7.052007 6.378078 4.920129 4.586444 5.061867 21 C 7.917388 7.102205 5.633496 5.523765 5.527918 22 C 7.618812 6.701483 5.311657 5.478784 5.112468 23 C 6.368626 5.451054 4.151841 4.484403 4.104714 24 H 6.440749 5.466668 4.348131 4.913994 4.215713 25 H 8.500147 7.525715 6.182594 6.446662 5.842428 26 H 8.972094 8.153343 6.669964 6.513466 6.480780 27 H 7.578708 7.007308 5.575639 5.054957 5.763639 28 H 5.165555 4.731167 3.434272 2.853750 4.111733 29 C 1.502965 2.521106 3.954321 4.238317 5.002790 30 H 2.162483 3.254410 4.596668 4.904212 5.772579 31 H 2.162612 3.236553 4.588654 4.661984 5.592021 32 H 2.159388 2.671209 4.184047 4.668464 4.955881 33 H 1.091733 2.099306 2.795591 2.645460 4.221216 34 H 2.085970 1.093364 2.210903 3.020610 2.618580 6 7 8 9 10 6 H 0.000000 7 H 1.771805 0.000000 8 H 1.766278 1.769012 0.000000 9 Si 3.860092 3.044150 3.104071 0.000000 10 C 4.596645 3.918736 3.188754 1.893121 0.000000 11 H 5.628617 4.767587 4.200229 2.509264 1.096403 12 H 4.800621 4.512324 3.473881 2.491053 1.096185 13 H 4.304151 3.580033 2.660414 2.524940 1.096119 14 C 5.322991 4.738712 4.850418 1.893894 3.089567 15 H 6.226659 5.441034 5.566968 2.493778 3.293778 16 H 5.464005 4.904491 5.320320 2.518596 4.055806 17 H 5.549137 5.281346 5.090720 2.510324 3.300032 18 C 4.435585 2.951396 3.802638 1.897235 3.107379 19 C 4.840903 3.410800 4.686836 2.879730 4.425361 20 C 5.790573 4.224645 5.674137 4.194349 5.550118 21 C 6.330524 4.606358 5.924176 4.728370 5.681004 22 C 6.034913 4.278572 5.261677 4.211860 4.738500 23 C 5.127069 3.474812 4.177589 2.903782 3.355207 24 H 5.275648 3.758307 4.004234 3.033229 2.820672 25 H 6.758040 5.010131 5.838054 5.059466 5.265000 26 H 7.222938 5.502953 6.876090 5.815434 6.724396 27 H 6.365822 4.928072 6.490557 5.033899 6.527731 28 H 4.768333 3.653952 4.914126 2.993240 4.785285 29 C 5.012490 5.986208 5.172690 4.879472 5.256367 30 H 5.924366 6.714794 5.880854 5.140067 5.374763 31 H 5.426211 6.554372 5.887638 5.704465 6.268150 32 H 4.902693 6.013728 4.927893 5.189430 5.252698 33 H 4.433752 4.936406 4.754097 3.544037 4.647937 34 H 2.735051 3.692685 2.524397 3.480253 3.623162 11 12 13 14 15 11 H 0.000000 12 H 1.768779 0.000000 13 H 1.770180 1.768391 0.000000 14 C 3.288961 3.296461 4.059751 0.000000 15 H 3.117707 3.606911 4.302766 1.096536 0.000000 16 H 4.306191 4.305794 4.940411 1.096608 1.767396 17 H 3.575967 3.132816 4.321227 1.095160 1.772308 18 C 3.335763 4.054215 3.345139 3.073257 3.261464 19 C 4.662678 5.284357 4.710193 3.542552 3.778263 20 C 5.664258 6.496317 5.701790 4.844159 4.915961 21 C 5.652650 6.727609 5.655115 5.612398 5.531597 22 C 4.628369 5.826728 4.590057 5.339573 5.200871 23 C 3.334235 4.437636 3.283000 4.191842 4.141074 24 H 2.690031 3.908868 2.568221 4.434168 4.332841 25 H 5.043907 6.359071 4.977844 6.237917 6.016906 26 H 6.648843 7.783781 6.650027 6.650215 6.520796 27 H 6.667283 7.426553 6.721607 5.470245 5.574084 28 H 5.127953 5.482052 5.202685 3.264743 3.690652 29 C 6.081886 4.525272 5.783774 4.731723 5.658915 30 H 6.048887 4.551677 6.040482 4.666027 5.460086 31 H 7.110667 5.591328 6.774343 5.475082 6.442135 32 H 6.132296 4.437888 5.615000 5.354935 6.248664 33 H 5.397764 4.319480 5.329819 3.098624 4.142559 34 H 4.684042 3.179754 3.709466 4.425816 5.344866 16 17 18 19 20 16 H 0.000000 17 H 1.771075 0.000000 18 C 3.295754 4.038413 0.000000 19 C 3.307962 4.574524 1.408709 0.000000 20 C 4.562281 5.906949 2.447796 1.395086 0.000000 21 C 5.551406 6.674772 2.831300 2.417231 1.396598 22 C 5.553136 6.334187 2.446612 2.782517 2.412817 23 C 4.574220 5.111586 1.406486 2.403153 2.784243 24 H 5.036618 5.209926 2.163089 3.396614 3.871608 25 H 6.541175 7.195344 3.426316 3.869839 3.400168 26 H 6.537507 7.723693 3.918384 3.403550 2.158357 27 H 4.992489 6.515913 3.428097 2.155040 1.087338 28 H 2.733056 4.221041 2.167436 1.088961 2.140718 29 C 4.985626 3.929848 6.655688 7.171598 8.546646 30 H 4.991846 3.700505 6.977423 7.537257 8.930018 31 H 5.544541 4.708966 7.384681 7.742649 9.088998 32 H 5.747115 4.592969 6.979064 7.636027 8.995008 33 H 3.009475 2.594796 5.076526 5.306948 6.662272 34 H 4.889435 4.118997 5.044225 5.806075 7.081094 21 22 23 24 25 21 C 0.000000 22 C 1.395105 0.000000 23 C 2.418434 1.396930 0.000000 24 H 3.394742 2.143176 1.087547 0.000000 25 H 2.156090 1.087340 2.155869 2.461104 0.000000 26 H 1.087084 2.157517 3.405074 4.290931 2.487105 27 H 2.157387 3.399900 3.871566 4.958946 4.301166 28 H 3.394128 3.871256 3.398297 4.310340 4.958594 29 C 9.385426 9.017975 7.723229 7.680027 9.855551 30 H 9.754403 9.349948 8.026786 7.939131 10.173568 31 H 10.023452 9.770204 8.527124 8.570346 10.651883 32 H 9.720387 9.234393 7.913407 7.748688 9.996482 33 H 7.657123 7.516028 6.340447 6.563003 8.468465 34 H 7.660708 7.117864 5.848347 5.694961 7.837750 26 27 28 29 30 26 H 0.000000 27 H 2.487748 0.000000 28 H 4.289433 2.458219 0.000000 29 C 10.447929 9.076547 6.652822 0.000000 30 H 10.828118 9.477771 7.026777 1.098967 0.000000 31 H 11.061991 9.516890 7.111565 1.098971 1.760413 32 H 10.785343 9.600026 7.233447 1.095674 1.774146 33 H 8.689556 7.081236 4.636093 2.210476 2.584041 34 H 8.701213 7.778591 5.618380 2.721298 3.501678 31 32 33 34 31 H 0.000000 32 H 1.774176 0.000000 33 H 2.579804 3.110497 0.000000 34 H 3.481065 2.408658 3.058072 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2490906 0.3009395 0.2993222 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.4532874860 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003818 -0.000374 0.002619 Rot= 1.000000 -0.000154 -0.000274 -0.000199 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941763616 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001981983 -0.001613436 -0.001923927 2 6 -0.000969221 0.000915445 0.002030317 3 6 0.000084811 -0.001396122 -0.000457555 4 1 -0.000165282 0.000370667 0.000266339 5 6 0.000685638 0.000770431 -0.001852575 6 1 0.000071249 -0.000132641 0.000038862 7 1 -0.000016163 0.000081027 -0.000056854 8 1 -0.000091268 0.000347628 -0.000169873 9 14 -0.000696164 -0.000341016 0.000985499 10 6 -0.000004558 0.000220578 0.000196550 11 1 -0.000099387 -0.000055909 0.000047271 12 1 -0.000010758 0.000000320 -0.000015430 13 1 0.000017169 -0.000010500 -0.000008629 14 6 0.000044702 -0.000105586 -0.000118761 15 1 0.000036829 -0.000046423 0.000026882 16 1 -0.000014472 0.000061795 -0.000011305 17 1 0.000022331 -0.000063018 -0.000050118 18 6 0.000006562 0.000059220 -0.000016085 19 6 -0.000002326 -0.000016976 0.000042928 20 6 0.000008024 0.000004353 -0.000003058 21 6 0.000001569 0.000006866 0.000000038 22 6 -0.000003936 -0.000006203 -0.000005536 23 6 0.000015703 -0.000015278 0.000010039 24 1 -0.000000308 -0.000001816 0.000008639 25 1 -0.000001572 -0.000002067 0.000001817 26 1 -0.000004633 0.000006814 0.000001525 27 1 -0.000003982 0.000010491 0.000006193 28 1 0.000020196 0.000021526 -0.000004354 29 6 -0.000185948 0.000187720 0.000222161 30 1 -0.000052087 -0.000065931 -0.000050675 31 1 0.000062601 0.000014972 0.000057605 32 1 0.000003708 0.000033791 -0.000026854 33 1 -0.000066761 0.000133251 0.000142442 34 1 -0.000674251 0.000626026 0.000686479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030317 RMS 0.000509194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001800888 RMS 0.000296663 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00025 0.00142 0.00159 0.00196 0.00251 Eigenvalues --- 0.00313 0.01166 0.01227 0.01994 0.02014 Eigenvalues --- 0.02062 0.02143 0.02188 0.02401 0.02442 Eigenvalues --- 0.02523 0.02641 0.02740 0.02753 0.03119 Eigenvalues --- 0.03159 0.03509 0.03918 0.04021 0.04431 Eigenvalues --- 0.04741 0.04904 0.05146 0.05286 0.05396 Eigenvalues --- 0.06970 0.07089 0.08361 0.08723 0.11340 Eigenvalues --- 0.11728 0.12069 0.12142 0.12270 0.12996 Eigenvalues --- 0.13095 0.13198 0.13329 0.13947 0.14223 Eigenvalues --- 0.14457 0.14729 0.14960 0.15207 0.15839 Eigenvalues --- 0.15909 0.16013 0.16135 0.16374 0.16677 Eigenvalues --- 0.17083 0.17160 0.18648 0.19065 0.19410 Eigenvalues --- 0.19635 0.20164 0.21525 0.22030 0.22395 Eigenvalues --- 0.27974 0.30809 0.31650 0.32641 0.33398 Eigenvalues --- 0.33660 0.33713 0.33815 0.33914 0.33948 Eigenvalues --- 0.34000 0.34053 0.34143 0.34194 0.34356 Eigenvalues --- 0.34591 0.34753 0.35087 0.35136 0.35148 Eigenvalues --- 0.35294 0.35358 0.35591 0.36598 0.41517 Eigenvalues --- 0.41909 0.46455 0.47062 0.50845 0.67390 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.94699037D-04 EMin= 2.47977278D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02414828 RMS(Int)= 0.00032824 Iteration 2 RMS(Cart)= 0.00042988 RMS(Int)= 0.00003482 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003482 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53038 -0.00020 0.00000 0.00000 0.00000 2.53037 R2 2.84019 -0.00001 0.00000 -0.00003 -0.00003 2.84016 R3 2.06308 0.00005 0.00000 0.00045 0.00045 2.06353 R4 2.85932 -0.00080 0.00000 -0.00299 -0.00299 2.85632 R5 2.06616 -0.00004 0.00000 0.00001 0.00001 2.06617 R6 2.08049 -0.00013 0.00000 -0.00032 -0.00032 2.08017 R7 2.92095 -0.00153 0.00000 -0.00128 -0.00128 2.91967 R8 3.63700 0.00071 0.00000 0.00054 0.00054 3.63754 R9 2.07415 0.00007 0.00000 -0.00008 -0.00008 2.07407 R10 2.06872 -0.00004 0.00000 0.00010 0.00010 2.06882 R11 2.07387 -0.00017 0.00000 0.00008 0.00008 2.07395 R12 3.57748 0.00014 0.00000 0.00026 0.00026 3.57774 R13 3.57894 -0.00009 0.00000 -0.00098 -0.00098 3.57796 R14 3.58525 0.00007 0.00000 -0.00038 -0.00038 3.58488 R15 2.07190 0.00003 0.00000 0.00001 0.00001 2.07191 R16 2.07149 0.00002 0.00000 -0.00004 -0.00004 2.07145 R17 2.07136 0.00000 0.00000 0.00008 0.00008 2.07144 R18 2.07215 -0.00002 0.00000 -0.00014 -0.00014 2.07201 R19 2.07229 0.00002 0.00000 0.00002 0.00002 2.07231 R20 2.06955 0.00001 0.00000 0.00012 0.00012 2.06967 R21 2.66207 0.00003 0.00000 -0.00002 -0.00002 2.66206 R22 2.65787 0.00002 0.00000 -0.00004 -0.00004 2.65783 R23 2.63633 0.00000 0.00000 -0.00005 -0.00005 2.63628 R24 2.05784 0.00001 0.00000 0.00006 0.00006 2.05790 R25 2.63919 -0.00001 0.00000 0.00001 0.00001 2.63920 R26 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R27 2.63637 0.00000 0.00000 0.00001 0.00001 2.63638 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63981 0.00000 0.00000 -0.00001 -0.00001 2.63980 R30 2.05478 0.00000 0.00000 -0.00003 -0.00003 2.05474 R31 2.05517 0.00000 0.00000 -0.00002 -0.00002 2.05515 R32 2.07675 -0.00002 0.00000 -0.00002 -0.00002 2.07673 R33 2.07675 -0.00004 0.00000 -0.00012 -0.00012 2.07664 R34 2.07052 -0.00003 0.00000 -0.00016 -0.00016 2.07037 A1 2.18029 0.00005 0.00000 0.00108 0.00108 2.18137 A2 2.07882 -0.00006 0.00000 -0.00130 -0.00130 2.07752 A3 2.02351 0.00001 0.00000 0.00037 0.00037 2.02387 A4 2.21905 -0.00030 0.00000 -0.00263 -0.00283 2.21622 A5 2.05494 0.00012 0.00000 0.00092 0.00073 2.05566 A6 2.00876 0.00020 0.00000 0.00071 0.00051 2.00928 A7 1.89825 0.00015 0.00000 -0.00027 -0.00049 1.89776 A8 1.94064 -0.00015 0.00000 -0.00522 -0.00527 1.93537 A9 1.94526 -0.00022 0.00000 -0.00007 -0.00007 1.94518 A10 1.88756 -0.00050 0.00000 -0.02271 -0.02278 1.86477 A11 1.84482 0.00020 0.00000 0.02352 0.02356 1.86838 A12 1.94339 0.00051 0.00000 0.00520 0.00524 1.94862 A13 1.93744 0.00032 0.00000 0.00086 0.00086 1.93830 A14 1.94787 -0.00007 0.00000 -0.00074 -0.00074 1.94713 A15 1.94473 -0.00055 0.00000 -0.00021 -0.00021 1.94452 A16 1.88214 -0.00005 0.00000 0.00066 0.00066 1.88280 A17 1.87024 0.00012 0.00000 -0.00004 -0.00004 1.87020 A18 1.87801 0.00025 0.00000 -0.00051 -0.00051 1.87750 A19 1.91479 0.00029 0.00000 0.00133 0.00133 1.91612 A20 1.93428 -0.00032 0.00000 -0.00815 -0.00814 1.92614 A21 1.89364 0.00003 0.00000 0.00278 0.00279 1.89642 A22 1.90833 0.00002 0.00000 0.00155 0.00155 1.90988 A23 1.92216 -0.00013 0.00000 -0.00065 -0.00066 1.92150 A24 1.89050 0.00010 0.00000 0.00313 0.00314 1.89364 A25 1.94319 0.00018 0.00000 -0.00016 -0.00016 1.94302 A26 1.91994 -0.00004 0.00000 0.00075 0.00075 1.92069 A27 1.96395 -0.00005 0.00000 -0.00014 -0.00014 1.96381 A28 1.87712 -0.00006 0.00000 -0.00027 -0.00027 1.87685 A29 1.87937 -0.00005 0.00000 -0.00024 -0.00024 1.87913 A30 1.87688 0.00002 0.00000 0.00005 0.00005 1.87692 A31 1.92221 -0.00007 0.00000 0.00298 0.00298 1.92518 A32 1.95423 0.00010 0.00000 -0.00058 -0.00058 1.95365 A33 1.94479 -0.00007 0.00000 -0.00283 -0.00283 1.94196 A34 1.87430 -0.00002 0.00000 0.00027 0.00027 1.87456 A35 1.88370 0.00008 0.00000 0.00071 0.00071 1.88441 A36 1.88170 -0.00002 0.00000 -0.00046 -0.00046 1.88123 A37 2.10224 0.00004 0.00000 0.00024 0.00024 2.10248 A38 2.13509 -0.00001 0.00000 -0.00037 -0.00037 2.13472 A39 2.04585 -0.00004 0.00000 0.00012 0.00012 2.04598 A40 2.12275 0.00002 0.00000 -0.00013 -0.00013 2.12262 A41 2.09193 0.00002 0.00000 0.00001 0.00001 2.09195 A42 2.06850 -0.00004 0.00000 0.00012 0.00012 2.06862 A43 2.09377 0.00000 0.00000 0.00005 0.00005 2.09382 A44 2.09390 0.00000 0.00000 -0.00005 -0.00005 2.09385 A45 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A46 2.08744 0.00000 0.00000 0.00005 0.00005 2.08749 A47 2.09746 0.00000 0.00000 -0.00004 -0.00004 2.09742 A48 2.09829 0.00000 0.00000 -0.00001 -0.00001 2.09827 A49 2.09506 0.00001 0.00000 -0.00009 -0.00009 2.09497 A50 2.09559 0.00000 0.00000 0.00007 0.00007 2.09567 A51 2.09254 0.00000 0.00000 0.00001 0.00001 2.09255 A52 2.12151 0.00001 0.00000 0.00000 0.00000 2.12150 A53 2.09001 0.00000 0.00000 -0.00009 -0.00009 2.08992 A54 2.07167 -0.00001 0.00000 0.00009 0.00009 2.07176 A55 1.94572 0.00016 0.00000 0.00033 0.00033 1.94605 A56 1.94589 -0.00014 0.00000 -0.00023 -0.00023 1.94566 A57 1.94489 0.00003 0.00000 0.00026 0.00025 1.94515 A58 1.85772 0.00000 0.00000 -0.00015 -0.00015 1.85757 A59 1.88285 -0.00007 0.00000 -0.00024 -0.00024 1.88261 A60 1.88289 0.00003 0.00000 0.00001 0.00001 1.88290 D1 -3.13029 -0.00015 0.00000 0.02241 0.02240 -3.10788 D2 -0.02215 0.00040 0.00000 -0.01620 -0.01619 -0.03834 D3 0.04913 -0.00033 0.00000 0.01738 0.01738 0.06651 D4 -3.12592 0.00022 0.00000 -0.02122 -0.02122 3.13605 D5 2.13503 -0.00008 0.00000 -0.00428 -0.00428 2.13074 D6 -2.07465 -0.00007 0.00000 -0.00441 -0.00441 -2.07906 D7 0.03027 -0.00012 0.00000 -0.00438 -0.00439 0.02589 D8 -1.04331 0.00010 0.00000 0.00056 0.00057 -1.04275 D9 1.03019 0.00010 0.00000 0.00044 0.00044 1.03063 D10 3.13512 0.00005 0.00000 0.00046 0.00046 3.13558 D11 -0.69814 0.00120 0.00000 0.00000 0.00000 -0.69814 D12 -2.77474 0.00180 0.00000 0.03126 0.03128 -2.74346 D13 1.32888 0.00140 0.00000 0.02842 0.02843 1.35732 D14 2.47615 0.00066 0.00000 0.03772 0.03771 2.51386 D15 0.39955 0.00127 0.00000 0.06898 0.06899 0.46854 D16 -1.78001 0.00087 0.00000 0.06614 0.06614 -1.71387 D17 1.01221 -0.00010 0.00000 -0.00618 -0.00612 1.00609 D18 3.11242 0.00000 0.00000 -0.00526 -0.00520 3.10722 D19 -1.07082 -0.00010 0.00000 -0.00656 -0.00650 -1.07733 D20 -1.07079 0.00011 0.00000 0.01153 0.01145 -1.05934 D21 1.02942 0.00022 0.00000 0.01246 0.01237 1.04179 D22 3.12936 0.00011 0.00000 0.01116 0.01107 3.14043 D23 -3.09037 -0.00012 0.00000 -0.00630 -0.00627 -3.09663 D24 -0.99016 -0.00001 0.00000 -0.00537 -0.00534 -0.99550 D25 1.10979 -0.00012 0.00000 -0.00667 -0.00665 1.10314 D26 1.03105 -0.00007 0.00000 -0.01889 -0.01891 1.01215 D27 -1.07799 -0.00007 0.00000 -0.01646 -0.01648 -1.09447 D28 3.13165 -0.00003 0.00000 -0.01719 -0.01721 3.11445 D29 3.09051 0.00012 0.00000 -0.00526 -0.00527 3.08523 D30 0.98147 0.00011 0.00000 -0.00283 -0.00284 0.97862 D31 -1.09208 0.00015 0.00000 -0.00356 -0.00357 -1.09565 D32 -1.14697 -0.00009 0.00000 -0.01590 -0.01588 -1.16285 D33 3.02717 -0.00010 0.00000 -0.01347 -0.01345 3.01373 D34 0.95363 -0.00006 0.00000 -0.01420 -0.01418 0.93946 D35 -3.13474 0.00012 0.00000 -0.00338 -0.00338 -3.13812 D36 -1.05559 0.00013 0.00000 -0.00333 -0.00333 -1.05893 D37 1.03666 0.00009 0.00000 -0.00285 -0.00285 1.03381 D38 -1.01009 -0.00008 0.00000 -0.01162 -0.01162 -1.02171 D39 1.06906 -0.00007 0.00000 -0.01157 -0.01158 1.05749 D40 -3.12187 -0.00011 0.00000 -0.01109 -0.01109 -3.13296 D41 1.06526 -0.00002 0.00000 -0.00723 -0.00723 1.05803 D42 -3.13877 -0.00001 0.00000 -0.00719 -0.00719 3.13722 D43 -1.04652 -0.00004 0.00000 -0.00670 -0.00670 -1.05322 D44 -3.11148 0.00008 0.00000 -0.01750 -0.01750 -3.12897 D45 -1.02729 0.00008 0.00000 -0.01554 -0.01554 -1.04283 D46 1.08182 0.00007 0.00000 -0.01853 -0.01853 1.06329 D47 1.05885 -0.00009 0.00000 -0.01497 -0.01497 1.04387 D48 -3.14015 -0.00009 0.00000 -0.01302 -0.01302 3.13002 D49 -1.03104 -0.00010 0.00000 -0.01601 -0.01601 -1.04705 D50 -1.03604 -0.00001 0.00000 -0.01696 -0.01696 -1.05301 D51 1.04815 -0.00001 0.00000 -0.01500 -0.01501 1.03314 D52 -3.12593 -0.00002 0.00000 -0.01799 -0.01799 3.13926 D53 1.12261 -0.00020 0.00000 0.00417 0.00417 1.12678 D54 -2.01547 -0.00020 0.00000 0.00543 0.00543 -2.01004 D55 -3.06456 0.00010 0.00000 0.00713 0.00713 -3.05743 D56 0.08054 0.00010 0.00000 0.00839 0.00839 0.08893 D57 -0.97834 0.00011 0.00000 0.01053 0.01053 -0.96781 D58 2.16676 0.00011 0.00000 0.01180 0.01180 2.17855 D59 -3.13778 0.00000 0.00000 0.00131 0.00131 -3.13647 D60 0.00575 0.00000 0.00000 0.00146 0.00146 0.00721 D61 0.00048 0.00000 0.00000 0.00011 0.00011 0.00059 D62 -3.13917 0.00000 0.00000 0.00026 0.00026 -3.13891 D63 3.13958 0.00000 0.00000 -0.00134 -0.00134 3.13824 D64 -0.00413 0.00000 0.00000 -0.00151 -0.00151 -0.00563 D65 0.00138 0.00000 0.00000 -0.00011 -0.00011 0.00127 D66 3.14087 0.00000 0.00000 -0.00028 -0.00028 3.14058 D67 -0.00158 0.00000 0.00000 0.00002 0.00002 -0.00155 D68 3.14151 0.00000 0.00000 -0.00012 -0.00012 3.14139 D69 3.13810 0.00000 0.00000 -0.00012 -0.00012 3.13797 D70 -0.00200 0.00000 0.00000 -0.00027 -0.00027 -0.00227 D71 0.00082 0.00000 0.00000 -0.00016 -0.00016 0.00066 D72 -3.14045 0.00000 0.00000 -0.00005 -0.00005 -3.14051 D73 3.14092 0.00000 0.00000 -0.00001 -0.00001 3.14090 D74 -0.00035 0.00000 0.00000 0.00009 0.00009 -0.00026 D75 0.00101 0.00000 0.00000 0.00015 0.00015 0.00116 D76 -3.14073 0.00000 0.00000 0.00028 0.00028 -3.14045 D77 -3.14091 0.00000 0.00000 0.00005 0.00005 -3.14086 D78 0.00054 0.00000 0.00000 0.00018 0.00018 0.00072 D79 -0.00214 0.00000 0.00000 -0.00002 -0.00002 -0.00216 D80 3.14154 0.00000 0.00000 0.00015 0.00015 -3.14150 D81 3.13959 0.00000 0.00000 -0.00015 -0.00015 3.13944 D82 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.095176 0.001800 NO RMS Displacement 0.024018 0.001200 NO Predicted change in Energy=-1.505184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100328 0.681405 0.092756 2 6 0 0.311315 -0.122730 1.081126 3 6 0 1.497623 0.091322 1.992987 4 1 0 2.331320 0.496503 1.399275 5 6 0 1.982695 -1.248763 2.589626 6 1 0 2.246930 -1.960605 1.797115 7 1 0 2.863556 -1.110937 3.224934 8 1 0 1.203262 -1.720359 3.201635 9 14 0 1.105178 1.380095 3.367869 10 6 0 -0.388797 0.804395 4.378328 11 1 0 -0.636981 1.523279 5.168087 12 1 0 -1.267358 0.710010 3.729639 13 1 0 -0.223630 -0.169029 4.854488 14 6 0 0.732480 3.070013 2.599660 15 1 0 0.521673 3.806446 3.384171 16 1 0 1.577972 3.448730 2.012895 17 1 0 -0.139090 3.022154 1.938158 18 6 0 2.624593 1.551303 4.490727 19 6 0 3.833949 2.064800 3.982578 20 6 0 4.967573 2.195443 4.785087 21 6 0 4.919424 1.814359 6.127830 22 6 0 3.734002 1.303602 6.657205 23 6 0 2.604427 1.174316 5.845575 24 1 0 1.691751 0.773710 6.280628 25 1 0 3.687694 1.005551 7.701855 26 1 0 5.800495 1.915656 6.756478 27 1 0 5.887401 2.595033 4.364902 28 1 0 3.896770 2.372335 2.939801 29 6 0 -1.313729 0.444639 -0.761906 30 1 0 -2.019920 1.284401 -0.700229 31 1 0 -1.045009 0.341740 -1.822473 32 1 0 -1.845336 -0.464457 -0.459820 33 1 0 0.489266 1.568058 -0.149380 34 1 0 -0.297300 -1.001792 1.309805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339014 0.000000 3 C 2.551965 1.511501 0.000000 4 H 2.766603 2.136607 1.100780 0.000000 5 C 3.781388 2.517346 1.545025 2.141129 0.000000 6 H 3.923605 2.763517 2.193224 2.490538 1.097548 7 H 4.669865 3.476550 2.197474 2.490015 1.094773 8 H 4.139196 2.800811 2.197650 3.071725 1.097485 9 Si 3.559182 2.849192 1.924902 2.481838 2.878645 10 C 4.297030 3.495892 3.123605 4.045812 3.610940 11 H 5.172594 4.506868 4.085131 4.906019 4.603844 12 H 3.819646 3.193789 3.323230 4.292630 3.962231 13 H 4.838650 3.811374 3.349430 4.348472 3.341152 14 C 3.561402 3.560469 3.134661 3.258860 4.496106 15 H 4.581067 4.559243 4.085342 4.262670 5.321751 16 H 3.763205 3.902299 3.358428 3.108006 4.750038 17 H 2.980959 3.290542 3.357322 3.573826 4.813223 18 C 5.246338 4.447361 3.104885 3.279587 3.444792 19 C 5.702896 5.060895 3.648493 3.375041 4.043162 20 C 7.070637 6.385452 4.925820 4.615187 5.058864 21 C 7.931179 7.103253 5.636887 5.549257 5.525032 22 C 7.627660 6.696407 5.312809 5.501341 5.111442 23 C 6.376016 5.444324 4.152147 4.505952 4.105980 24 H 6.442812 5.453809 4.345941 4.930873 4.218832 25 H 8.506032 7.517115 6.182508 6.466947 5.841562 26 H 8.986005 8.154492 6.673361 6.538256 6.477021 27 H 7.600401 7.018700 5.582535 5.083747 5.759610 28 H 5.190539 4.747158 3.443164 2.888355 4.110798 29 C 1.502947 2.521794 3.951958 4.237898 4.996678 30 H 2.162698 3.253906 4.588024 4.895099 5.767235 31 H 2.162383 3.238246 4.591887 4.669391 5.582411 32 H 2.159489 2.672533 4.183363 4.671631 4.956619 33 H 1.091973 2.098709 2.790568 2.634336 4.203209 34 H 2.086422 1.093369 2.209838 3.026968 2.626274 6 7 8 9 10 6 H 0.000000 7 H 1.772239 0.000000 8 H 1.766250 1.768760 0.000000 9 Si 3.864083 3.052468 3.106456 0.000000 10 C 4.610309 3.946722 3.208371 1.893257 0.000000 11 H 5.640731 4.792566 4.215995 2.509264 1.096407 12 H 4.818408 4.542579 3.505631 2.491751 1.096164 13 H 4.319832 3.615709 2.678539 2.524986 1.096159 14 C 5.314580 4.734216 4.850946 1.893376 3.090946 15 H 6.225282 5.448893 5.571666 2.495581 3.290838 16 H 5.454811 4.890023 5.317235 2.517685 4.056595 17 H 5.526380 5.268218 5.088193 2.507715 3.306847 18 C 4.442035 2.957508 3.792850 1.897036 3.106610 19 C 4.847552 3.406023 4.675234 2.879736 4.424571 20 C 5.796776 4.218189 5.657814 4.194210 5.548979 21 C 6.336219 4.605513 5.904803 4.728048 5.679612 22 C 6.040439 4.285809 5.243086 4.211448 4.737084 23 C 5.132793 3.486730 4.163271 2.903295 3.353960 24 H 5.280776 3.776544 3.992393 3.032481 2.819285 25 H 6.763124 5.020115 5.818503 5.058964 5.263467 26 H 7.228313 5.500698 6.855076 5.815110 6.722934 27 H 6.371844 4.917050 6.474330 5.033866 6.526655 28 H 4.775151 3.644450 4.906494 2.993454 4.784755 29 C 5.001208 5.980337 5.170311 4.876600 5.235163 30 H 5.913781 6.707674 5.885748 5.130772 5.355624 31 H 5.407316 6.547020 5.877809 5.713242 6.252568 32 H 4.907021 6.014068 4.927219 5.172920 5.209526 33 H 4.396554 4.919377 4.748977 3.575713 4.674861 34 H 2.762228 3.697383 2.519334 3.446151 3.561813 11 12 13 14 15 11 H 0.000000 12 H 1.768591 0.000000 13 H 1.770059 1.768436 0.000000 14 C 3.296153 3.293300 4.060763 0.000000 15 H 3.120527 3.592757 4.303686 1.096463 0.000000 16 H 4.309131 4.306240 4.940506 1.096621 1.767520 17 H 3.595408 3.135029 4.323862 1.095221 1.772759 18 C 3.331286 4.053926 3.347273 3.076152 3.276036 19 C 4.657026 5.284200 4.713191 3.541472 3.789802 20 C 5.657696 6.495757 5.704746 4.845305 4.931929 21 C 5.646190 6.726602 5.657404 5.617397 5.553043 22 C 4.622902 5.825513 4.591435 5.347244 5.224561 23 C 3.329789 4.436608 3.284012 4.199264 4.162269 24 H 2.687488 3.907420 2.567355 4.443280 4.353853 25 H 5.038933 6.357546 4.978513 6.247215 6.042442 26 H 6.642142 7.782666 6.652335 6.655559 6.543203 27 H 6.660430 7.426133 6.724911 5.469451 5.587521 28 H 5.122602 5.482279 5.205982 3.258095 3.693970 29 C 6.065168 4.499617 5.754024 4.730718 5.644502 30 H 6.033797 4.529901 6.016145 4.653320 5.431641 31 H 7.101440 5.568753 6.746656 5.491649 6.447311 32 H 6.089708 4.389191 5.564088 5.338355 6.214467 33 H 5.435614 4.343820 5.344567 3.142013 4.182991 34 H 4.623603 3.118794 3.641936 4.393605 5.300270 16 17 18 19 20 16 H 0.000000 17 H 1.770835 0.000000 18 C 3.291701 4.039425 0.000000 19 C 3.299143 4.569597 1.408700 0.000000 20 C 4.554687 5.904783 2.447676 1.395060 0.000000 21 C 5.546995 6.678374 2.831175 2.417247 1.396604 22 C 5.551545 6.342213 2.446583 2.782632 2.412862 23 C 4.573401 5.119501 1.406463 2.403215 2.784204 24 H 5.038077 5.221544 2.163005 3.396611 3.871561 25 H 6.540972 7.206328 3.426277 3.869939 3.400216 26 H 6.533115 7.727821 3.918256 3.403538 2.158338 27 H 4.983163 6.510769 3.427990 2.154990 1.087341 28 H 2.719301 4.208766 2.167464 1.088994 2.140793 29 C 5.008594 3.913273 6.657721 7.185655 8.560912 30 H 4.999019 3.676737 6.970564 7.536941 8.929936 31 H 5.589585 4.706130 7.401724 7.776360 9.123991 32 H 5.757290 4.562678 6.967888 7.641094 8.999991 33 H 3.065557 2.620505 5.107886 5.339170 6.693117 34 H 4.880381 4.075782 5.017372 5.797837 7.072396 21 22 23 24 25 21 C 0.000000 22 C 1.395111 0.000000 23 C 2.418373 1.396924 0.000000 24 H 3.394727 2.143219 1.087536 0.000000 25 H 2.156127 1.087324 2.155859 2.461184 0.000000 26 H 1.087082 2.157512 3.405023 4.290951 2.487159 27 H 2.157394 3.399937 3.871530 4.958902 4.301212 28 H 3.394214 3.871405 3.398370 4.310318 4.958727 29 C 9.391315 9.014467 7.716423 7.664104 9.847036 30 H 9.749756 9.340226 8.015251 7.922732 10.161183 31 H 10.047407 9.781056 8.532909 8.563685 10.656076 32 H 9.713501 9.214504 7.889485 7.712177 9.969367 33 H 7.687023 7.545055 6.369335 6.589535 8.496367 34 H 7.639259 7.082437 5.807639 5.640728 7.795378 26 27 28 29 30 26 H 0.000000 27 H 2.487718 0.000000 28 H 4.289494 2.458276 0.000000 29 C 10.454769 9.097507 6.675923 0.000000 30 H 10.824041 9.481510 7.031403 1.098958 0.000000 31 H 11.087675 9.561341 7.157076 1.098909 1.760254 32 H 10.779547 9.614241 7.250971 1.095590 1.773917 33 H 8.718994 7.111489 4.669152 2.210894 2.584553 34 H 8.681063 7.779543 5.624219 2.723468 3.497761 31 32 33 34 31 H 0.000000 32 H 1.774064 0.000000 33 H 2.580135 3.110926 0.000000 34 H 3.489314 2.411787 3.058110 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2529240 0.3006890 0.2989040 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.3514553709 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005891 0.002397 -0.002225 Rot= 1.000000 -0.000330 0.000329 -0.000306 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941924787 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001932518 -0.001665046 -0.002048817 2 6 -0.003035839 0.003024012 0.003240194 3 6 0.002170175 -0.004399821 -0.001802905 4 1 -0.000992173 0.002953093 0.000609543 5 6 0.000033960 0.000006839 -0.000131096 6 1 0.000023782 0.000010811 -0.000016761 7 1 0.000004326 0.000010758 -0.000011433 8 1 -0.000013378 0.000012023 -0.000005736 9 14 -0.000001160 -0.000029004 0.000110102 10 6 0.000012988 0.000013448 0.000017767 11 1 -0.000009831 -0.000009544 -0.000001465 12 1 -0.000004851 -0.000015722 -0.000008175 13 1 -0.000003001 -0.000021876 -0.000017752 14 6 -0.000023150 0.000030260 0.000012480 15 1 -0.000003491 0.000003056 0.000023689 16 1 -0.000012782 0.000003927 0.000009586 17 1 0.000002824 0.000013664 -0.000015369 18 6 -0.000021343 0.000031310 -0.000035123 19 6 -0.000009434 0.000010213 -0.000004901 20 6 0.000020342 -0.000004394 -0.000005651 21 6 -0.000002073 0.000005973 0.000012240 22 6 -0.000008152 0.000007922 -0.000024839 23 6 0.000012307 -0.000006931 0.000016117 24 1 0.000004362 -0.000013267 0.000014464 25 1 0.000003440 -0.000007590 0.000007505 26 1 -0.000004286 0.000007207 0.000003680 27 1 -0.000007685 0.000015909 0.000012354 28 1 0.000001383 -0.000007167 0.000040940 29 6 0.000005719 0.000048545 0.000005003 30 1 0.000010565 -0.000013504 0.000004304 31 1 0.000005733 -0.000007156 -0.000003722 32 1 -0.000004627 -0.000013725 -0.000000064 33 1 -0.000008206 -0.000045002 -0.000018985 34 1 -0.000078963 0.000050778 0.000012826 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399821 RMS 0.000868961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523506 RMS 0.000305227 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.61D-04 DEPred=-1.51D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.4510D-01 4.3256D-01 Trust test= 1.07D+00 RLast= 1.44D-01 DXMaxT set to 4.33D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00142 0.00159 0.00197 0.00251 Eigenvalues --- 0.00313 0.01132 0.01213 0.01982 0.02015 Eigenvalues --- 0.02062 0.02143 0.02188 0.02393 0.02440 Eigenvalues --- 0.02523 0.02641 0.02741 0.02753 0.03120 Eigenvalues --- 0.03149 0.03510 0.03922 0.03964 0.04387 Eigenvalues --- 0.04734 0.04901 0.05142 0.05284 0.05394 Eigenvalues --- 0.06968 0.07087 0.08361 0.08732 0.11338 Eigenvalues --- 0.11732 0.12065 0.12144 0.12268 0.12995 Eigenvalues --- 0.13098 0.13201 0.13358 0.13945 0.14236 Eigenvalues --- 0.14459 0.14717 0.14950 0.15215 0.15839 Eigenvalues --- 0.15910 0.16013 0.16133 0.16397 0.16674 Eigenvalues --- 0.17069 0.17177 0.18649 0.19081 0.19410 Eigenvalues --- 0.19624 0.20156 0.21518 0.22029 0.22391 Eigenvalues --- 0.27899 0.30833 0.31658 0.32654 0.33399 Eigenvalues --- 0.33660 0.33712 0.33815 0.33913 0.33948 Eigenvalues --- 0.33999 0.34056 0.34142 0.34194 0.34357 Eigenvalues --- 0.34591 0.34757 0.35087 0.35136 0.35148 Eigenvalues --- 0.35296 0.35358 0.35590 0.36611 0.41516 Eigenvalues --- 0.41909 0.46455 0.47062 0.50846 0.67377 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.61968052D-06 EMin= 2.47939982D-04 Quartic linear search produced a step of 0.10125. Iteration 1 RMS(Cart)= 0.01035650 RMS(Int)= 0.00003515 Iteration 2 RMS(Cart)= 0.00005615 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53037 -0.00010 0.00000 -0.00009 -0.00009 2.53028 R2 2.84016 -0.00001 0.00000 -0.00002 -0.00002 2.84014 R3 2.06353 -0.00004 0.00005 -0.00005 0.00000 2.06353 R4 2.85632 0.00002 -0.00030 0.00015 -0.00015 2.85617 R5 2.06617 0.00001 0.00000 0.00004 0.00004 2.06620 R6 2.08017 0.00000 -0.00003 0.00003 -0.00001 2.08017 R7 2.91967 -0.00008 -0.00013 0.00041 0.00028 2.91995 R8 3.63754 0.00012 0.00005 0.00024 0.00030 3.63784 R9 2.07407 0.00001 -0.00001 -0.00002 -0.00002 2.07404 R10 2.06882 0.00000 0.00001 0.00001 0.00002 2.06884 R11 2.07395 0.00001 0.00001 0.00005 0.00006 2.07400 R12 3.57774 0.00000 0.00003 0.00003 0.00006 3.57779 R13 3.57796 0.00005 -0.00010 0.00015 0.00005 3.57801 R14 3.58488 0.00002 -0.00004 0.00000 -0.00003 3.58484 R15 2.07191 0.00000 0.00000 -0.00003 -0.00003 2.07188 R16 2.07145 0.00001 0.00000 0.00004 0.00003 2.07148 R17 2.07144 0.00000 0.00001 0.00004 0.00004 2.07148 R18 2.07201 0.00002 -0.00001 0.00006 0.00005 2.07206 R19 2.07231 -0.00001 0.00000 -0.00003 -0.00003 2.07229 R20 2.06967 0.00000 0.00001 0.00002 0.00003 2.06970 R21 2.66206 0.00001 0.00000 0.00001 0.00001 2.66206 R22 2.65783 0.00003 0.00000 0.00009 0.00008 2.65791 R23 2.63628 0.00001 -0.00001 0.00004 0.00003 2.63631 R24 2.05790 -0.00004 0.00001 -0.00014 -0.00014 2.05776 R25 2.63920 -0.00001 0.00000 -0.00004 -0.00004 2.63916 R26 2.05478 0.00000 0.00000 -0.00001 -0.00001 2.05477 R27 2.63638 -0.00001 0.00000 -0.00001 -0.00001 2.63637 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63980 0.00000 0.00000 -0.00002 -0.00002 2.63979 R30 2.05474 0.00001 0.00000 0.00002 0.00002 2.05476 R31 2.05515 0.00000 0.00000 0.00004 0.00003 2.05518 R32 2.07673 -0.00001 0.00000 -0.00005 -0.00005 2.07668 R33 2.07664 0.00000 -0.00001 0.00003 0.00002 2.07665 R34 2.07037 0.00002 -0.00002 0.00006 0.00005 2.07041 A1 2.18137 0.00001 0.00011 0.00005 0.00016 2.18153 A2 2.07752 0.00000 -0.00013 0.00005 -0.00008 2.07744 A3 2.02387 -0.00001 0.00004 -0.00013 -0.00009 2.02378 A4 2.21622 0.00004 -0.00029 0.00009 -0.00022 2.21600 A5 2.05566 0.00001 0.00007 -0.00034 -0.00029 2.05537 A6 2.00928 0.00002 0.00005 0.00024 0.00027 2.00954 A7 1.89776 0.00000 -0.00005 0.00023 0.00015 1.89791 A8 1.93537 0.00017 -0.00053 -0.00064 -0.00118 1.93419 A9 1.94518 -0.00016 -0.00001 0.00072 0.00071 1.94589 A10 1.86477 0.00084 -0.00231 -0.00010 -0.00241 1.86236 A11 1.86838 -0.00083 0.00239 0.00032 0.00271 1.87108 A12 1.94862 -0.00001 0.00053 -0.00051 0.00002 1.94865 A13 1.93830 -0.00001 0.00009 -0.00039 -0.00030 1.93800 A14 1.94713 -0.00001 -0.00008 0.00004 -0.00003 1.94710 A15 1.94452 -0.00003 -0.00002 0.00017 0.00015 1.94466 A16 1.88280 0.00000 0.00007 -0.00007 0.00000 1.88280 A17 1.87020 0.00002 0.00000 0.00015 0.00015 1.87035 A18 1.87750 0.00002 -0.00005 0.00011 0.00005 1.87756 A19 1.91612 -0.00004 0.00013 -0.00109 -0.00096 1.91517 A20 1.92614 0.00006 -0.00082 0.00100 0.00017 1.92631 A21 1.89642 -0.00001 0.00028 0.00021 0.00049 1.89692 A22 1.90988 -0.00001 0.00016 -0.00008 0.00007 1.90995 A23 1.92150 0.00003 -0.00007 0.00015 0.00008 1.92159 A24 1.89364 -0.00003 0.00032 -0.00017 0.00015 1.89379 A25 1.94302 0.00001 -0.00002 0.00014 0.00012 1.94314 A26 1.92069 0.00000 0.00008 -0.00029 -0.00021 1.92047 A27 1.96381 0.00000 -0.00001 0.00014 0.00013 1.96394 A28 1.87685 0.00000 -0.00003 0.00020 0.00017 1.87702 A29 1.87913 0.00000 -0.00002 0.00011 0.00009 1.87921 A30 1.87692 -0.00001 0.00000 -0.00030 -0.00030 1.87662 A31 1.92518 -0.00002 0.00030 -0.00024 0.00006 1.92524 A32 1.95365 0.00000 -0.00006 0.00016 0.00010 1.95375 A33 1.94196 0.00003 -0.00029 0.00023 -0.00006 1.94191 A34 1.87456 0.00000 0.00003 0.00000 0.00003 1.87459 A35 1.88441 0.00000 0.00007 0.00005 0.00012 1.88453 A36 1.88123 -0.00002 -0.00005 -0.00020 -0.00025 1.88098 A37 2.10248 0.00001 0.00002 0.00028 0.00031 2.10279 A38 2.13472 0.00003 -0.00004 -0.00012 -0.00016 2.13456 A39 2.04598 -0.00003 0.00001 -0.00016 -0.00015 2.04582 A40 2.12262 0.00002 -0.00001 0.00013 0.00012 2.12273 A41 2.09195 -0.00001 0.00000 0.00000 0.00000 2.09195 A42 2.06862 -0.00002 0.00001 -0.00013 -0.00012 2.06850 A43 2.09382 -0.00001 0.00000 -0.00001 0.00000 2.09381 A44 2.09385 0.00001 0.00000 -0.00001 -0.00002 2.09384 A45 2.09552 0.00000 0.00000 0.00002 0.00002 2.09554 A46 2.08749 -0.00001 0.00001 -0.00008 -0.00007 2.08742 A47 2.09742 0.00000 0.00000 0.00002 0.00002 2.09744 A48 2.09827 0.00000 0.00000 0.00006 0.00006 2.09833 A49 2.09497 0.00002 -0.00001 0.00009 0.00008 2.09505 A50 2.09567 -0.00001 0.00001 -0.00003 -0.00002 2.09565 A51 2.09255 0.00000 0.00000 -0.00006 -0.00006 2.09249 A52 2.12150 0.00000 0.00000 0.00003 0.00003 2.12153 A53 2.08992 0.00002 -0.00001 0.00013 0.00012 2.09004 A54 2.07176 -0.00002 0.00001 -0.00016 -0.00015 2.07161 A55 1.94605 -0.00001 0.00003 -0.00017 -0.00013 1.94592 A56 1.94566 0.00000 -0.00002 0.00014 0.00012 1.94577 A57 1.94515 0.00000 0.00003 0.00002 0.00005 1.94519 A58 1.85757 0.00001 -0.00002 0.00007 0.00005 1.85762 A59 1.88261 0.00000 -0.00002 -0.00002 -0.00005 1.88257 A60 1.88290 0.00000 0.00000 -0.00004 -0.00004 1.88287 D1 -3.10788 -0.00062 0.00227 0.00039 0.00265 -3.10523 D2 -0.03834 0.00067 -0.00164 0.00011 -0.00153 -0.03988 D3 0.06651 -0.00062 0.00176 0.00133 0.00309 0.06960 D4 3.13605 0.00068 -0.00215 0.00105 -0.00110 3.13495 D5 2.13074 0.00000 -0.00043 0.00123 0.00080 2.13154 D6 -2.07906 0.00001 -0.00045 0.00130 0.00085 -2.07821 D7 0.02589 0.00001 -0.00044 0.00136 0.00092 0.02681 D8 -1.04275 0.00000 0.00006 0.00032 0.00038 -1.04237 D9 1.03063 0.00000 0.00004 0.00039 0.00043 1.03106 D10 3.13558 0.00000 0.00005 0.00045 0.00050 3.13608 D11 -0.69814 0.00252 0.00000 0.00000 0.00000 -0.69813 D12 -2.74346 0.00141 0.00317 0.00035 0.00352 -2.73994 D13 1.35732 0.00141 0.00288 0.00096 0.00384 1.36115 D14 2.51386 0.00126 0.00382 0.00030 0.00411 2.51797 D15 0.46854 0.00014 0.00699 0.00064 0.00763 0.47617 D16 -1.71387 0.00015 0.00670 0.00125 0.00795 -1.70592 D17 1.00609 0.00023 -0.00062 0.00099 0.00038 1.00647 D18 3.10722 0.00023 -0.00053 0.00067 0.00015 3.10737 D19 -1.07733 0.00023 -0.00066 0.00095 0.00030 -1.07703 D20 -1.05934 -0.00036 0.00116 0.00113 0.00228 -1.05707 D21 1.04179 -0.00037 0.00125 0.00080 0.00204 1.04384 D22 3.14043 -0.00037 0.00112 0.00108 0.00219 -3.14056 D23 -3.09663 0.00015 -0.00063 0.00108 0.00044 -3.09619 D24 -0.99550 0.00014 -0.00054 0.00075 0.00021 -0.99529 D25 1.10314 0.00014 -0.00067 0.00103 0.00036 1.10350 D26 1.01215 0.00023 -0.00191 -0.00123 -0.00315 1.00900 D27 -1.09447 0.00023 -0.00167 -0.00106 -0.00273 -1.09720 D28 3.11445 0.00024 -0.00174 -0.00157 -0.00332 3.11113 D29 3.08523 -0.00037 -0.00053 -0.00035 -0.00088 3.08435 D30 0.97862 -0.00037 -0.00029 -0.00018 -0.00047 0.97815 D31 -1.09565 -0.00036 -0.00036 -0.00069 -0.00106 -1.09670 D32 -1.16285 0.00013 -0.00161 -0.00055 -0.00216 -1.16500 D33 3.01373 0.00013 -0.00136 -0.00038 -0.00174 3.01199 D34 0.93946 0.00014 -0.00144 -0.00090 -0.00233 0.93713 D35 -3.13812 -0.00002 -0.00034 -0.00340 -0.00375 3.14132 D36 -1.05893 -0.00002 -0.00034 -0.00326 -0.00360 -1.06252 D37 1.03381 -0.00003 -0.00029 -0.00375 -0.00404 1.02977 D38 -1.02171 0.00003 -0.00118 -0.00291 -0.00409 -1.02580 D39 1.05749 0.00003 -0.00117 -0.00277 -0.00394 1.05355 D40 -3.13296 0.00001 -0.00112 -0.00326 -0.00438 -3.13734 D41 1.05803 0.00000 -0.00073 -0.00308 -0.00381 1.05422 D42 3.13722 0.00000 -0.00073 -0.00293 -0.00366 3.13357 D43 -1.05322 -0.00002 -0.00068 -0.00342 -0.00410 -1.05732 D44 -3.12897 0.00000 -0.00177 -0.00332 -0.00510 -3.13407 D45 -1.04283 -0.00001 -0.00157 -0.00338 -0.00496 -1.04778 D46 1.06329 -0.00001 -0.00188 -0.00337 -0.00525 1.05805 D47 1.04387 0.00001 -0.00152 -0.00255 -0.00407 1.03981 D48 3.13002 0.00000 -0.00132 -0.00261 -0.00393 3.12609 D49 -1.04705 0.00000 -0.00162 -0.00260 -0.00422 -1.05126 D50 -1.05301 0.00000 -0.00172 -0.00258 -0.00430 -1.05731 D51 1.03314 -0.00001 -0.00152 -0.00264 -0.00416 1.02898 D52 3.13926 -0.00001 -0.00182 -0.00263 -0.00445 3.13481 D53 1.12678 0.00003 0.00042 0.01377 0.01420 1.14098 D54 -2.01004 0.00003 0.00055 0.01504 0.01559 -1.99445 D55 -3.05743 0.00000 0.00072 0.01266 0.01338 -3.04405 D56 0.08893 0.00000 0.00085 0.01392 0.01477 0.10370 D57 -0.96781 -0.00002 0.00107 0.01255 0.01362 -0.95419 D58 2.17855 -0.00002 0.00119 0.01381 0.01500 2.19356 D59 -3.13647 0.00000 0.00013 0.00129 0.00142 -3.13505 D60 0.00721 0.00000 0.00015 0.00137 0.00152 0.00873 D61 0.00059 0.00000 0.00001 0.00009 0.00010 0.00069 D62 -3.13891 0.00000 0.00003 0.00018 0.00020 -3.13871 D63 3.13824 0.00000 -0.00014 -0.00124 -0.00138 3.13686 D64 -0.00563 0.00000 -0.00015 -0.00132 -0.00147 -0.00710 D65 0.00127 0.00000 -0.00001 -0.00002 -0.00003 0.00124 D66 3.14058 0.00000 -0.00003 -0.00010 -0.00013 3.14046 D67 -0.00155 0.00000 0.00000 -0.00011 -0.00011 -0.00167 D68 3.14139 0.00001 -0.00001 0.00023 0.00022 -3.14158 D69 3.13797 0.00000 -0.00001 -0.00020 -0.00021 3.13776 D70 -0.00227 0.00001 -0.00003 0.00014 0.00011 -0.00216 D71 0.00066 0.00000 -0.00002 0.00007 0.00005 0.00071 D72 -3.14051 0.00000 -0.00001 0.00018 0.00018 -3.14033 D73 3.14090 0.00000 0.00000 -0.00027 -0.00027 3.14063 D74 -0.00026 0.00000 0.00001 -0.00016 -0.00015 -0.00041 D75 0.00116 0.00000 0.00002 0.00000 0.00001 0.00117 D76 -3.14045 0.00000 0.00003 0.00003 0.00006 -3.14039 D77 -3.14086 0.00000 0.00001 -0.00012 -0.00011 -3.14097 D78 0.00072 0.00000 0.00002 -0.00008 -0.00006 0.00066 D79 -0.00216 0.00000 0.00000 -0.00002 -0.00002 -0.00218 D80 -3.14150 0.00000 0.00002 0.00006 0.00007 -3.14143 D81 3.13944 0.00000 -0.00001 -0.00006 -0.00007 3.13937 D82 0.00011 0.00000 0.00000 0.00002 0.00003 0.00013 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.051396 0.001800 NO RMS Displacement 0.010355 0.001200 NO Predicted change in Energy=-2.221891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100491 0.675330 0.090911 2 6 0 0.309701 -0.124535 1.083279 3 6 0 1.496804 0.091905 1.993409 4 1 0 2.331159 0.492190 1.397311 5 6 0 1.981243 -1.247625 2.592185 6 1 0 2.244503 -1.960788 1.800556 7 1 0 2.862654 -1.109335 3.226647 8 1 0 1.201869 -1.717697 3.205495 9 14 0 1.106652 1.383728 3.366302 10 6 0 -0.389461 0.811631 4.375701 11 1 0 -0.634925 1.529719 5.167009 12 1 0 -1.268277 0.721887 3.726670 13 1 0 -0.228219 -0.163560 4.849639 14 6 0 0.737746 3.073405 2.595668 15 1 0 0.523189 3.810201 3.378854 16 1 0 1.585959 3.451878 2.012711 17 1 0 -0.130556 3.025251 1.929875 18 6 0 2.625241 1.553281 4.490497 19 6 0 3.831483 2.079096 3.987561 20 6 0 4.964847 2.207203 4.790875 21 6 0 4.919577 1.811170 6.129363 22 6 0 3.737276 1.288054 6.653609 23 6 0 2.607991 1.161356 5.841184 24 1 0 1.697847 0.750962 6.272450 25 1 0 3.693145 0.978354 7.694971 26 1 0 5.800380 1.910584 6.758687 27 1 0 5.882110 2.616735 4.374685 28 1 0 3.892062 2.398584 2.948328 29 6 0 -1.316475 0.438710 -0.760096 30 1 0 -2.018469 1.282244 -0.702651 31 1 0 -1.050203 0.327500 -1.820452 32 1 0 -1.851963 -0.465798 -0.451081 33 1 0 0.492600 1.557791 -0.157900 34 1 0 -0.303123 -0.998780 1.319163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338968 0.000000 3 C 2.551711 1.511422 0.000000 4 H 2.766431 2.136647 1.100777 0.000000 5 C 3.779913 2.516382 1.545172 2.139420 0.000000 6 H 3.920586 2.762203 2.193125 2.487411 1.097535 7 H 4.668843 3.475834 2.197590 2.488743 1.094783 8 H 4.138037 2.799630 2.197908 3.070574 1.097516 9 Si 3.561910 2.849944 1.925061 2.484187 2.878920 10 C 4.296686 3.493605 3.122710 4.046558 3.611330 11 H 5.175169 4.506187 4.084521 4.907621 4.603009 12 H 3.818983 3.192798 3.323664 4.293555 3.965528 13 H 4.833791 3.804779 3.346493 4.347297 3.339613 14 C 3.567523 3.563336 3.135000 3.261549 4.496398 15 H 4.585517 4.560416 4.085720 4.266670 5.322253 16 H 3.774473 3.909400 3.361210 3.113486 4.751564 17 H 2.984095 3.291155 3.355123 3.572123 4.812049 18 C 5.249454 4.448137 3.105550 3.283321 3.444328 19 C 5.710943 5.068905 3.657363 3.388015 4.054323 20 C 7.077707 6.391686 4.932304 4.625349 5.066750 21 C 7.934363 7.103582 5.637142 5.552651 5.522831 22 C 7.627116 6.691207 5.307349 5.499022 5.099852 23 C 6.374773 5.438135 4.145339 4.502491 4.092920 24 H 6.438258 5.442512 4.334163 4.922909 4.197501 25 H 8.503248 7.508564 6.173939 6.461570 5.824433 26 H 8.989181 8.154724 6.673548 6.541536 6.474552 27 H 7.609946 7.028488 5.592508 5.097813 5.772983 28 H 5.203356 4.762126 3.459754 2.911427 4.131937 29 C 1.502937 2.521849 3.951784 4.238219 4.995644 30 H 2.162574 3.254066 4.587242 4.894210 5.766617 31 H 2.162463 3.238105 4.592197 4.670624 5.580505 32 H 2.159533 2.672735 4.183396 4.672559 4.956429 33 H 1.091971 2.098619 2.790229 2.633342 4.201117 34 H 2.086218 1.093388 2.209963 3.027960 2.626944 6 7 8 9 10 6 H 0.000000 7 H 1.772235 0.000000 8 H 1.766362 1.768829 0.000000 9 Si 3.864201 3.052607 3.107050 0.000000 10 C 4.610363 3.947998 3.209239 1.893287 0.000000 11 H 5.639836 4.791938 4.215099 2.509372 1.096390 12 H 4.821440 4.546205 3.510671 2.491623 1.096181 13 H 4.317556 3.616917 2.676509 2.525127 1.096182 14 C 5.314661 4.733781 4.852006 1.893404 3.091074 15 H 6.225614 5.449597 5.572102 2.495669 3.289081 16 H 5.456706 4.889607 5.319282 2.517775 4.056712 17 H 5.524329 5.266472 5.089020 2.507709 3.308959 18 C 4.441782 2.956891 3.791637 1.897018 3.106711 19 C 4.860264 3.418145 4.684243 2.879967 4.424194 20 C 5.806412 4.226754 5.663767 4.194424 5.548748 21 C 6.334214 4.602830 5.901123 4.728172 5.679814 22 C 6.027891 4.272764 5.229944 4.211381 4.737700 23 C 5.119236 3.472275 4.148852 2.903190 3.354797 24 H 5.258352 3.754251 3.968184 3.032425 2.821027 25 H 6.743979 5.001408 5.799184 5.058819 5.264316 26 H 7.225984 5.497768 6.850977 5.815233 6.723128 27 H 6.388430 4.931400 6.485287 5.034098 6.526178 28 H 4.799578 3.666420 4.924128 2.993851 4.784062 29 C 4.999509 5.979605 5.168952 4.877680 5.232097 30 H 5.912379 6.707040 5.885901 5.131574 5.353952 31 H 5.403983 6.545849 5.874930 5.715772 6.250062 32 H 4.907738 6.013937 4.925819 5.171707 5.202746 33 H 4.391482 4.917914 4.748085 3.581530 4.678496 34 H 2.765428 3.697683 2.517954 3.443048 3.553515 11 12 13 14 15 11 H 0.000000 12 H 1.768702 0.000000 13 H 1.770121 1.768275 0.000000 14 C 3.298331 3.291342 4.060963 0.000000 15 H 3.120789 3.587201 4.303324 1.096487 0.000000 16 H 4.310060 4.305481 4.940728 1.096606 1.767548 17 H 3.601395 3.135023 4.324705 1.095239 1.772871 18 C 3.329701 4.053903 3.349442 3.076328 3.278424 19 C 4.652065 5.283714 4.717400 3.535141 3.783128 20 C 5.653132 6.495424 5.708932 4.841241 4.928665 21 C 5.644274 6.726738 5.660128 5.618536 5.557846 22 C 4.624340 5.826069 4.592020 5.352714 5.235992 23 C 3.332672 4.437314 3.283694 4.205606 4.174428 24 H 2.696346 3.908930 2.563293 4.453567 4.371689 25 H 5.042498 6.358372 4.977648 6.255119 6.057792 26 H 6.640154 7.782804 6.655114 6.656811 6.548325 27 H 6.654406 7.425523 6.729913 5.462410 5.579792 28 H 5.115768 5.481444 5.211169 3.244913 3.677951 29 C 6.065096 4.495952 5.745969 4.735251 5.646435 30 H 6.035591 4.527215 6.010263 4.656597 5.432245 31 H 7.102281 5.565398 6.738464 5.498988 6.452717 32 H 6.084917 4.382338 5.552074 5.339966 6.212401 33 H 5.443047 4.346183 5.343975 3.152669 4.193199 34 H 4.616202 3.112604 3.628699 4.392672 5.296359 16 17 18 19 20 16 H 0.000000 17 H 1.770677 0.000000 18 C 3.290015 4.039542 0.000000 19 C 3.290432 4.563665 1.408703 0.000000 20 C 4.547999 5.900649 2.447773 1.395076 0.000000 21 C 5.545426 6.679336 2.831318 2.417240 1.396583 22 C 5.554119 6.347570 2.446635 2.782523 2.412788 23 C 4.576925 5.125630 1.406506 2.403143 2.784191 24 H 5.045081 5.231960 2.163130 3.396625 3.871562 25 H 6.545734 7.214348 3.426312 3.869839 3.400157 26 H 6.531556 7.728901 3.918400 3.403540 2.158329 27 H 4.973258 6.503547 3.428051 2.154991 1.087337 28 H 2.702391 4.196595 2.167408 1.088921 2.140671 29 C 5.019140 3.915679 6.659439 7.192537 8.567138 30 H 5.007235 3.678652 6.971821 7.540226 8.933145 31 H 5.603947 4.710473 7.405370 7.786653 9.133660 32 H 5.765220 4.562852 6.967154 7.647195 9.005106 33 H 3.081323 2.626893 5.114272 5.348341 6.701724 34 H 4.884465 4.073767 5.014548 5.804191 7.076907 21 22 23 24 25 21 C 0.000000 22 C 1.395106 0.000000 23 C 2.418416 1.396916 0.000000 24 H 3.394710 2.143134 1.087555 0.000000 25 H 2.156118 1.087334 2.155824 2.460993 0.000000 26 H 1.087081 2.157541 3.405070 4.290912 2.487191 27 H 2.157383 3.399882 3.871512 4.958899 4.301181 28 H 3.394087 3.871220 3.398263 4.310339 4.958552 29 C 9.393436 9.012481 7.713660 7.657698 9.842544 30 H 9.751546 9.340407 8.015018 7.921193 10.160460 31 H 10.051821 9.780201 8.531023 8.557228 10.652053 32 H 9.712908 9.208269 7.882348 7.699839 9.959516 33 H 7.693634 7.549659 6.373464 6.591889 8.499813 34 H 7.636127 7.071828 5.795640 5.621435 7.780112 26 27 28 29 30 26 H 0.000000 27 H 2.487729 0.000000 28 H 4.289366 2.458124 0.000000 29 C 10.456966 9.106557 6.687479 0.000000 30 H 10.825931 9.485744 7.036351 1.098929 0.000000 31 H 11.092261 9.574824 7.173327 1.098918 1.760271 32 H 10.778975 9.623196 7.263229 1.095616 1.773884 33 H 8.725604 7.121271 4.681018 2.210822 2.584211 34 H 8.677878 7.788790 5.638779 2.723340 3.497602 31 32 33 34 31 H 0.000000 32 H 1.774068 0.000000 33 H 2.580297 3.110924 0.000000 34 H 3.489173 2.411792 3.057932 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2532407 0.3003959 0.2989955 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.2867425702 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000544 0.000632 -0.000320 Rot= 1.000000 -0.000062 -0.000009 -0.000078 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941927004 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001960852 -0.001674428 -0.002137936 2 6 -0.003249298 0.003316853 0.003414495 3 6 0.002378883 -0.004827970 -0.001927441 4 1 -0.001082966 0.003217278 0.000640703 5 6 0.000010649 -0.000001064 0.000005738 6 1 0.000008039 0.000002945 -0.000007069 7 1 0.000003800 -0.000002848 -0.000005247 8 1 0.000006938 -0.000001185 -0.000010186 9 14 0.000004843 -0.000018021 0.000008952 10 6 0.000004380 -0.000007198 -0.000002101 11 1 -0.000004156 -0.000007328 0.000001658 12 1 0.000001304 -0.000012144 0.000000985 13 1 0.000002991 -0.000007501 -0.000004926 14 6 -0.000006187 0.000007780 0.000013712 15 1 -0.000008554 -0.000003422 0.000003119 16 1 -0.000009593 0.000004411 0.000000707 17 1 -0.000003103 0.000002561 0.000001789 18 6 0.000003873 0.000017836 -0.000016395 19 6 -0.000010861 0.000001129 0.000002082 20 6 -0.000001711 0.000006011 0.000000228 21 6 -0.000001710 0.000005957 0.000004192 22 6 -0.000015858 -0.000002081 -0.000001464 23 6 0.000006050 -0.000005848 0.000019044 24 1 -0.000002729 -0.000004383 -0.000002594 25 1 0.000002738 -0.000003141 0.000002688 26 1 -0.000005987 0.000003221 0.000006007 27 1 -0.000005422 0.000010263 0.000007822 28 1 -0.000001224 0.000003866 0.000006026 29 6 0.000011954 -0.000001201 -0.000012210 30 1 0.000002243 -0.000001093 0.000002829 31 1 0.000003429 -0.000000515 -0.000000608 32 1 0.000006087 -0.000002990 -0.000001095 33 1 -0.000006480 -0.000015563 -0.000002823 34 1 -0.000003213 -0.000000189 -0.000010682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004827970 RMS 0.000934417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002670153 RMS 0.000321152 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.22D-06 DEPred=-2.22D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 7.2748D-01 1.2897D-01 Trust test= 9.98D-01 RLast= 4.30D-02 DXMaxT set to 4.33D-01 ITU= 1 1 0 Eigenvalues --- 0.00027 0.00141 0.00159 0.00197 0.00251 Eigenvalues --- 0.00313 0.01089 0.01208 0.01989 0.02017 Eigenvalues --- 0.02062 0.02143 0.02188 0.02392 0.02438 Eigenvalues --- 0.02522 0.02641 0.02740 0.02752 0.03116 Eigenvalues --- 0.03146 0.03512 0.03890 0.03937 0.04381 Eigenvalues --- 0.04733 0.04901 0.05124 0.05285 0.05394 Eigenvalues --- 0.06967 0.07086 0.08362 0.08727 0.11340 Eigenvalues --- 0.11733 0.12059 0.12143 0.12232 0.12996 Eigenvalues --- 0.13080 0.13203 0.13357 0.13942 0.14228 Eigenvalues --- 0.14452 0.14697 0.14952 0.15215 0.15838 Eigenvalues --- 0.15910 0.16014 0.16132 0.16399 0.16681 Eigenvalues --- 0.17029 0.17177 0.18643 0.19037 0.19360 Eigenvalues --- 0.19610 0.20014 0.21482 0.22012 0.22355 Eigenvalues --- 0.27867 0.30873 0.31653 0.32659 0.33400 Eigenvalues --- 0.33660 0.33712 0.33815 0.33912 0.33948 Eigenvalues --- 0.34000 0.34056 0.34143 0.34194 0.34355 Eigenvalues --- 0.34591 0.34743 0.35086 0.35136 0.35148 Eigenvalues --- 0.35295 0.35359 0.35589 0.36580 0.41508 Eigenvalues --- 0.41911 0.46449 0.47064 0.50845 0.67271 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.89258900D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99886 0.00114 Iteration 1 RMS(Cart)= 0.00583250 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53028 -0.00003 0.00000 -0.00004 -0.00004 2.53024 R2 2.84014 -0.00001 0.00000 -0.00002 -0.00002 2.84012 R3 2.06353 -0.00002 0.00000 -0.00004 -0.00004 2.06348 R4 2.85617 0.00003 0.00000 0.00006 0.00006 2.85623 R5 2.06620 0.00000 0.00000 0.00001 0.00001 2.06621 R6 2.08017 0.00000 0.00000 0.00001 0.00001 2.08018 R7 2.91995 0.00001 0.00000 0.00007 0.00007 2.92002 R8 3.63784 0.00001 0.00000 -0.00009 -0.00009 3.63775 R9 2.07404 0.00000 0.00000 0.00000 0.00000 2.07404 R10 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R11 2.07400 0.00000 0.00000 -0.00002 -0.00002 2.07398 R12 3.57779 0.00000 0.00000 -0.00002 -0.00002 3.57778 R13 3.57801 0.00001 0.00000 0.00008 0.00008 3.57809 R14 3.58484 0.00000 0.00000 0.00003 0.00003 3.58488 R15 2.07188 0.00000 0.00000 0.00001 0.00001 2.07189 R16 2.07148 0.00000 0.00000 0.00001 0.00001 2.07149 R17 2.07148 0.00000 0.00000 -0.00002 -0.00002 2.07146 R18 2.07206 0.00000 0.00000 0.00001 0.00001 2.07207 R19 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R20 2.06970 0.00000 0.00000 0.00001 0.00001 2.06971 R21 2.66206 0.00000 0.00000 -0.00001 -0.00001 2.66205 R22 2.65791 0.00001 0.00000 0.00001 0.00001 2.65792 R23 2.63631 0.00000 0.00000 0.00001 0.00001 2.63632 R24 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R25 2.63916 0.00000 0.00000 0.00001 0.00001 2.63917 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63979 -0.00001 0.00000 -0.00001 -0.00001 2.63978 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R32 2.07668 0.00000 0.00000 -0.00001 -0.00001 2.07667 R33 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 R34 2.07041 0.00000 0.00000 0.00001 0.00001 2.07042 A1 2.18153 0.00000 0.00000 0.00001 0.00001 2.18154 A2 2.07744 0.00000 0.00000 -0.00001 -0.00001 2.07743 A3 2.02378 0.00000 0.00000 0.00000 0.00000 2.02378 A4 2.21600 0.00004 0.00000 -0.00002 -0.00002 2.21597 A5 2.05537 0.00006 0.00000 -0.00005 -0.00005 2.05532 A6 2.00954 -0.00002 0.00000 0.00007 0.00007 2.00961 A7 1.89791 0.00000 0.00000 -0.00015 -0.00015 1.89776 A8 1.93419 0.00029 0.00000 -0.00016 -0.00016 1.93403 A9 1.94589 -0.00027 0.00000 0.00043 0.00043 1.94632 A10 1.86236 0.00093 0.00000 -0.00014 -0.00014 1.86223 A11 1.87108 -0.00092 0.00000 0.00016 0.00016 1.87124 A12 1.94865 -0.00001 0.00000 -0.00015 -0.00015 1.94850 A13 1.93800 0.00000 0.00000 -0.00004 -0.00004 1.93796 A14 1.94710 0.00001 0.00000 0.00007 0.00007 1.94717 A15 1.94466 0.00000 0.00000 -0.00005 -0.00005 1.94461 A16 1.88280 0.00000 0.00000 -0.00002 -0.00002 1.88278 A17 1.87035 0.00000 0.00000 0.00001 0.00001 1.87036 A18 1.87756 0.00000 0.00000 0.00002 0.00002 1.87758 A19 1.91517 0.00000 0.00000 0.00009 0.00009 1.91526 A20 1.92631 0.00001 0.00000 0.00026 0.00026 1.92657 A21 1.89692 0.00000 0.00000 -0.00026 -0.00026 1.89665 A22 1.90995 0.00000 0.00000 -0.00005 -0.00005 1.90990 A23 1.92159 0.00000 0.00000 0.00006 0.00006 1.92165 A24 1.89379 0.00000 0.00000 -0.00009 -0.00009 1.89370 A25 1.94314 0.00000 0.00000 0.00008 0.00008 1.94322 A26 1.92047 0.00000 0.00000 0.00007 0.00007 1.92055 A27 1.96394 0.00000 0.00000 -0.00012 -0.00012 1.96381 A28 1.87702 0.00000 0.00000 -0.00014 -0.00014 1.87688 A29 1.87921 0.00000 0.00000 0.00004 0.00004 1.87926 A30 1.87662 0.00000 0.00000 0.00006 0.00006 1.87669 A31 1.92524 0.00000 0.00000 -0.00011 -0.00011 1.92514 A32 1.95375 0.00000 0.00000 -0.00014 -0.00014 1.95361 A33 1.94191 0.00001 0.00000 0.00020 0.00020 1.94211 A34 1.87459 0.00000 0.00000 -0.00005 -0.00005 1.87454 A35 1.88453 0.00000 0.00000 0.00002 0.00002 1.88455 A36 1.88098 -0.00001 0.00000 0.00007 0.00007 1.88105 A37 2.10279 0.00001 0.00000 -0.00010 -0.00010 2.10269 A38 2.13456 -0.00001 0.00000 0.00007 0.00007 2.13463 A39 2.04582 0.00000 0.00000 0.00003 0.00003 2.04585 A40 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A41 2.09195 0.00000 0.00000 -0.00001 -0.00001 2.09194 A42 2.06850 0.00000 0.00000 0.00002 0.00002 2.06852 A43 2.09381 0.00000 0.00000 -0.00001 -0.00001 2.09380 A44 2.09384 0.00000 0.00000 0.00002 0.00002 2.09386 A45 2.09554 0.00000 0.00000 -0.00001 -0.00001 2.09553 A46 2.08742 0.00000 0.00000 0.00001 0.00001 2.08743 A47 2.09744 0.00000 0.00000 0.00001 0.00001 2.09745 A48 2.09833 0.00000 0.00000 -0.00003 -0.00003 2.09830 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A50 2.09565 0.00000 0.00000 -0.00004 -0.00004 2.09561 A51 2.09249 0.00001 0.00000 0.00003 0.00003 2.09253 A52 2.12153 0.00000 0.00000 -0.00002 -0.00002 2.12151 A53 2.09004 0.00000 0.00000 0.00001 0.00001 2.09005 A54 2.07161 0.00000 0.00000 0.00001 0.00001 2.07162 A55 1.94592 -0.00001 0.00000 -0.00003 -0.00003 1.94589 A56 1.94577 0.00000 0.00000 0.00002 0.00002 1.94579 A57 1.94519 0.00000 0.00000 -0.00002 -0.00002 1.94517 A58 1.85762 0.00000 0.00000 0.00004 0.00004 1.85766 A59 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A60 1.88287 0.00000 0.00000 0.00000 0.00000 1.88286 D1 -3.10523 -0.00068 0.00000 0.00000 0.00000 -3.10523 D2 -0.03988 0.00068 0.00000 -0.00020 -0.00020 -0.04008 D3 0.06960 -0.00068 0.00000 0.00022 0.00021 0.06981 D4 3.13495 0.00069 0.00000 0.00002 0.00002 3.13497 D5 2.13154 0.00000 0.00000 0.00043 0.00043 2.13197 D6 -2.07821 0.00000 0.00000 0.00047 0.00047 -2.07774 D7 0.02681 0.00000 0.00000 0.00046 0.00046 0.02727 D8 -1.04237 0.00000 0.00000 0.00021 0.00021 -1.04215 D9 1.03106 0.00000 0.00000 0.00026 0.00026 1.03132 D10 3.13608 0.00000 0.00000 0.00025 0.00025 3.13633 D11 -0.69813 0.00267 0.00000 0.00000 0.00000 -0.69813 D12 -2.73994 0.00137 0.00000 0.00036 0.00035 -2.73959 D13 1.36115 0.00137 0.00000 0.00036 0.00035 1.36151 D14 2.51797 0.00133 0.00000 0.00020 0.00020 2.51817 D15 0.47617 0.00003 -0.00001 0.00056 0.00055 0.47671 D16 -1.70592 0.00004 -0.00001 0.00056 0.00055 -1.70537 D17 1.00647 0.00028 0.00000 0.00016 0.00016 1.00663 D18 3.10737 0.00029 0.00000 0.00016 0.00016 3.10753 D19 -1.07703 0.00029 0.00000 0.00021 0.00021 -1.07682 D20 -1.05707 -0.00042 0.00000 0.00052 0.00051 -1.05655 D21 1.04384 -0.00042 0.00000 0.00052 0.00052 1.04435 D22 -3.14056 -0.00042 0.00000 0.00056 0.00056 -3.14000 D23 -3.09619 0.00013 0.00000 0.00049 0.00049 -3.09570 D24 -0.99529 0.00014 0.00000 0.00049 0.00049 -0.99479 D25 1.10350 0.00014 0.00000 0.00053 0.00053 1.10404 D26 1.00900 0.00030 0.00000 0.00189 0.00189 1.01089 D27 -1.09720 0.00030 0.00000 0.00174 0.00174 -1.09546 D28 3.11113 0.00030 0.00000 0.00186 0.00186 3.11299 D29 3.08435 -0.00043 0.00000 0.00205 0.00205 3.08640 D30 0.97815 -0.00043 0.00000 0.00190 0.00190 0.98005 D31 -1.09670 -0.00043 0.00000 0.00202 0.00202 -1.09469 D32 -1.16500 0.00014 0.00000 0.00189 0.00189 -1.16311 D33 3.01199 0.00013 0.00000 0.00174 0.00174 3.01373 D34 0.93713 0.00013 0.00000 0.00186 0.00186 0.93899 D35 3.14132 0.00000 0.00000 0.00157 0.00157 -3.14029 D36 -1.06252 0.00000 0.00000 0.00149 0.00150 -1.06102 D37 1.02977 0.00000 0.00000 0.00154 0.00155 1.03132 D38 -1.02580 0.00000 0.00000 0.00191 0.00191 -1.02389 D39 1.05355 0.00001 0.00000 0.00183 0.00184 1.05539 D40 -3.13734 0.00000 0.00000 0.00188 0.00189 -3.13545 D41 1.05422 0.00000 0.00000 0.00180 0.00181 1.05602 D42 3.13357 0.00000 0.00000 0.00173 0.00173 3.13530 D43 -1.05732 0.00000 0.00000 0.00178 0.00178 -1.05554 D44 -3.13407 0.00000 0.00001 -0.00049 -0.00048 -3.13455 D45 -1.04778 0.00000 0.00001 -0.00072 -0.00071 -1.04849 D46 1.05805 0.00000 0.00001 -0.00058 -0.00057 1.05748 D47 1.03981 0.00000 0.00000 -0.00072 -0.00072 1.03909 D48 3.12609 0.00000 0.00000 -0.00095 -0.00095 3.12514 D49 -1.05126 0.00000 0.00000 -0.00081 -0.00081 -1.05207 D50 -1.05731 0.00000 0.00000 -0.00071 -0.00070 -1.05801 D51 1.02898 0.00000 0.00000 -0.00094 -0.00093 1.02805 D52 3.13481 0.00000 0.00001 -0.00080 -0.00080 3.13401 D53 1.14098 0.00000 -0.00002 -0.00832 -0.00834 1.13265 D54 -1.99445 0.00000 -0.00002 -0.00908 -0.00909 -2.00355 D55 -3.04405 0.00000 -0.00002 -0.00834 -0.00835 -3.05240 D56 0.10370 0.00000 -0.00002 -0.00909 -0.00911 0.09459 D57 -0.95419 -0.00001 -0.00002 -0.00842 -0.00844 -0.96263 D58 2.19356 -0.00001 -0.00002 -0.00918 -0.00920 2.18436 D59 -3.13505 0.00000 0.00000 -0.00091 -0.00091 -3.13597 D60 0.00873 0.00000 0.00000 -0.00109 -0.00109 0.00765 D61 0.00069 0.00000 0.00000 -0.00019 -0.00019 0.00049 D62 -3.13871 0.00000 0.00000 -0.00037 -0.00037 -3.13908 D63 3.13686 0.00000 0.00000 0.00088 0.00088 3.13774 D64 -0.00710 0.00000 0.00000 0.00098 0.00098 -0.00613 D65 0.00124 0.00000 0.00000 0.00015 0.00015 0.00139 D66 3.14046 0.00000 0.00000 0.00025 0.00025 3.14070 D67 -0.00167 0.00000 0.00000 0.00008 0.00008 -0.00158 D68 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D69 3.13776 0.00000 0.00000 0.00025 0.00025 3.13802 D70 -0.00216 0.00000 0.00000 0.00020 0.00020 -0.00196 D71 0.00071 0.00000 0.00000 0.00008 0.00008 0.00079 D72 -3.14033 0.00000 0.00000 -0.00004 -0.00004 -3.14037 D73 3.14063 0.00000 0.00000 0.00013 0.00013 3.14077 D74 -0.00041 0.00000 0.00000 0.00002 0.00002 -0.00040 D75 0.00117 0.00000 0.00000 -0.00013 -0.00013 0.00105 D76 -3.14039 0.00000 0.00000 -0.00021 -0.00021 -3.14059 D77 -3.14097 0.00000 0.00000 -0.00001 -0.00001 -3.14098 D78 0.00066 0.00000 0.00000 -0.00009 -0.00009 0.00057 D79 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D80 -3.14143 0.00000 0.00000 -0.00009 -0.00009 -3.14151 D81 3.13937 0.00000 0.00000 0.00009 0.00009 3.13947 D82 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.029122 0.001800 NO RMS Displacement 0.005833 0.001200 NO Predicted change in Energy=-1.147906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099107 0.677493 0.090001 2 6 0 0.310364 -0.123322 1.081868 3 6 0 1.496655 0.092429 1.993268 4 1 0 2.331348 0.493511 1.398171 5 6 0 1.981012 -1.247834 2.590565 6 1 0 2.245296 -1.959712 1.798121 7 1 0 2.861754 -1.110230 3.226107 8 1 0 1.201171 -1.719064 3.202371 9 14 0 1.105602 1.382154 3.367812 10 6 0 -0.388844 0.806840 4.377835 11 1 0 -0.635764 1.524494 5.169092 12 1 0 -1.267733 0.714972 3.729193 13 1 0 -0.225081 -0.167878 4.851860 14 6 0 0.733719 3.072382 2.599717 15 1 0 0.518215 3.807615 3.384116 16 1 0 1.581307 3.453052 2.017282 17 1 0 -0.134630 3.023978 1.933993 18 6 0 2.625030 1.552436 4.490793 19 6 0 3.832989 2.071152 3.984630 20 6 0 4.966720 2.200652 4.787208 21 6 0 4.920101 1.813127 6.128145 22 6 0 3.736137 1.296982 6.655542 23 6 0 2.606478 1.168872 5.843866 24 1 0 1.695053 0.763943 6.277573 25 1 0 3.691060 0.993765 7.698772 26 1 0 5.801181 1.913614 6.756910 27 1 0 5.885330 2.604595 4.368540 28 1 0 3.894688 2.383720 2.943350 29 6 0 -1.314281 0.441543 -0.762328 30 1 0 -2.016265 1.285083 -0.704926 31 1 0 -1.047017 0.331032 -1.822505 32 1 0 -1.850112 -0.463148 -0.454427 33 1 0 0.494131 1.560201 -0.157478 34 1 0 -0.302632 -0.997821 1.316374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338945 0.000000 3 C 2.551702 1.511451 0.000000 4 H 2.766274 2.136564 1.100782 0.000000 5 C 3.779762 2.516298 1.545209 2.139351 0.000000 6 H 3.920299 2.762120 2.193132 2.487100 1.097536 7 H 4.668812 3.475821 2.197675 2.488908 1.094785 8 H 4.137760 2.799368 2.197896 3.070493 1.097504 9 Si 3.562571 2.850333 1.925015 2.484276 2.878766 10 C 4.299558 3.495353 3.122763 4.046730 3.610019 11 H 5.177120 4.507311 4.084590 4.907803 4.602403 12 H 3.822409 3.193972 3.323077 4.293728 3.962755 13 H 4.837956 3.808086 3.347190 4.347497 3.338653 14 C 3.567600 3.563091 3.135278 3.262930 4.496675 15 H 4.585842 4.560243 4.085879 4.267870 5.322317 16 H 3.773848 3.909059 3.361775 3.115244 4.752552 17 H 2.984554 3.290841 3.355381 3.573713 4.812007 18 C 5.249135 4.448214 3.105234 3.282055 3.444871 19 C 5.707171 5.064645 3.652303 3.381368 4.048321 20 C 7.074346 6.388431 4.928697 4.620075 5.062781 21 C 7.933555 7.103831 5.637197 5.551187 5.524689 22 C 7.628840 6.694701 5.310652 5.500814 5.106916 23 C 6.377195 5.442291 4.149403 4.505110 4.100688 24 H 6.443022 5.449766 4.341147 4.928141 4.209875 25 H 8.506397 7.514013 6.179044 6.465033 5.834621 26 H 8.988274 8.155016 6.673675 6.540071 6.476641 27 H 7.604808 7.023103 5.586892 5.090241 5.765943 28 H 5.196461 4.753709 3.450106 2.899051 4.120048 29 C 1.502925 2.521825 3.951778 4.238049 4.995482 30 H 2.162538 3.254143 4.587296 4.894011 5.766642 31 H 2.162463 3.237947 4.592093 4.670385 5.580050 32 H 2.159510 2.672703 4.183387 4.672465 4.956332 33 H 1.091948 2.098571 2.790182 2.633104 4.200907 34 H 2.086167 1.093392 2.210037 3.027972 2.626994 6 7 8 9 10 6 H 0.000000 7 H 1.772226 0.000000 8 H 1.766360 1.768835 0.000000 9 Si 3.864053 3.052234 3.107098 0.000000 10 C 4.609493 3.945633 3.207812 1.893278 0.000000 11 H 5.639472 4.790573 4.214616 2.509427 1.096395 12 H 4.819165 4.542810 3.506788 2.491676 1.096186 13 H 4.317262 3.613814 2.676039 2.525017 1.096172 14 C 5.315016 4.734463 4.851768 1.893445 3.091040 15 H 6.225773 5.449985 5.571682 2.495626 3.288599 16 H 5.457740 4.891252 5.319748 2.517706 4.056617 17 H 5.524462 5.266835 5.088182 2.507907 3.309484 18 C 4.441831 2.957238 3.793430 1.897036 3.106784 19 C 4.852778 3.411721 4.680184 2.879900 4.424586 20 C 5.800812 4.222542 5.661734 4.194384 5.549087 21 C 6.335456 4.604848 5.904825 4.728169 5.679885 22 C 6.035164 4.280215 5.238986 4.211430 4.737473 23 C 5.127041 3.480249 4.158432 2.903268 3.354440 24 H 5.271296 3.766319 3.983228 3.032548 2.820190 25 H 6.755068 5.011913 5.811764 5.058918 5.263950 26 H 7.227487 5.500040 6.855011 5.815230 6.723195 27 H 6.378856 4.924133 6.480379 5.034046 6.526658 28 H 4.785127 3.654393 4.914769 2.993711 4.784657 29 C 4.999250 5.979538 5.168613 4.878384 5.235566 30 H 5.912262 6.707132 5.885896 5.132511 5.358328 31 H 5.403310 6.545548 5.874234 5.716468 6.253303 32 H 4.907753 6.013878 4.925427 5.172127 5.205664 33 H 4.390983 4.917874 4.747849 3.582355 4.681480 34 H 2.765727 3.697709 2.517657 3.443226 3.554825 11 12 13 14 15 11 H 0.000000 12 H 1.768620 0.000000 13 H 1.770146 1.768312 0.000000 14 C 3.297443 3.292250 4.060877 0.000000 15 H 3.119367 3.587915 4.302477 1.096490 0.000000 16 H 4.309136 4.306362 4.940547 1.096607 1.767516 17 H 3.600757 3.136587 4.325514 1.095245 1.772893 18 C 3.330713 4.054009 3.348579 3.076274 3.278603 19 C 4.655270 5.284112 4.715217 3.539198 3.789940 20 C 5.656046 6.495772 5.706918 4.843896 4.933578 21 C 5.645417 6.726827 5.659168 5.617946 5.557363 22 C 4.623291 5.825888 4.592421 5.349418 5.230729 23 C 3.330755 4.437047 3.284616 4.201795 4.168235 24 H 2.690702 3.908291 2.566683 4.447435 4.361305 25 H 5.040076 6.358059 4.979004 6.250350 6.049872 26 H 6.641299 7.782889 6.654146 6.656138 6.547726 27 H 6.658241 7.426019 6.727356 5.466869 5.587689 28 H 5.120273 5.482049 5.208220 3.253316 3.690843 29 C 6.067528 4.500077 5.751247 4.734866 5.646368 30 H 6.038807 4.532852 6.016420 4.655912 5.432037 31 H 7.104639 5.569334 6.743265 5.499279 6.453331 32 H 6.086816 4.385181 5.557391 5.338909 6.211506 33 H 5.445207 4.350263 5.347615 3.153762 4.194560 34 H 4.616977 3.112359 3.632420 4.391759 5.295429 16 17 18 19 20 16 H 0.000000 17 H 1.770729 0.000000 18 C 3.289371 4.039603 0.000000 19 C 3.293961 4.566726 1.408699 0.000000 20 C 4.549947 5.902752 2.447766 1.395080 0.000000 21 C 5.544015 6.678875 2.831295 2.417239 1.396589 22 C 5.550260 6.344949 2.446621 2.782533 2.412805 23 C 4.572877 5.122714 1.406510 2.403164 2.784212 24 H 5.039279 5.227063 2.163137 3.396639 3.871579 25 H 6.540526 7.210433 3.426319 3.869853 3.400160 26 H 6.530030 7.728343 3.918376 3.403548 2.158343 27 H 4.977239 6.507136 3.428052 2.155006 1.087335 28 H 2.711606 4.202872 2.167405 1.088931 2.140696 29 C 5.017952 3.915443 6.659394 7.189131 8.564040 30 H 5.005300 3.678070 6.971987 7.538144 8.931063 31 H 5.603486 4.711230 7.404964 7.782370 9.129557 32 H 5.763732 4.561522 6.967401 7.643660 9.002209 33 H 3.081301 2.629113 5.113435 5.344726 6.698071 34 H 4.883725 4.072413 5.015172 5.800133 7.074107 21 22 23 24 25 21 C 0.000000 22 C 1.395107 0.000000 23 C 2.418414 1.396910 0.000000 24 H 3.394709 2.143132 1.087550 0.000000 25 H 2.156100 1.087337 2.155842 2.461030 0.000000 26 H 1.087081 2.157526 3.405057 4.290896 2.487134 27 H 2.157382 3.399891 3.871531 4.958914 4.301167 28 H 3.394108 3.871242 3.398284 4.310350 4.958577 29 C 9.392942 9.014615 7.716421 7.662913 9.846247 30 H 9.751044 9.341668 8.016854 7.924693 10.162705 31 H 10.050668 9.782070 8.533654 8.562571 10.655670 32 H 9.713262 9.211726 7.886266 7.706736 9.965031 33 H 7.691699 7.549644 6.374267 6.594401 8.500698 34 H 7.637506 7.077040 5.801350 5.630990 7.787874 26 27 28 29 30 26 H 0.000000 27 H 2.487740 0.000000 28 H 4.289401 2.458172 0.000000 29 C 10.456372 9.101592 6.681126 0.000000 30 H 10.825272 9.482424 7.032516 1.098926 0.000000 31 H 11.090931 9.568466 7.165706 1.098917 1.760295 32 H 10.779363 9.618166 7.256188 1.095621 1.773886 33 H 8.723442 7.116222 4.675158 2.210790 2.584082 34 H 8.679425 7.783571 5.630219 2.723271 3.497692 31 32 33 34 31 H 0.000000 32 H 1.774069 0.000000 33 H 2.580370 3.110883 0.000000 34 H 3.488914 2.411703 3.057867 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2527809 0.3005120 0.2988806 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.2688925124 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000211 -0.000160 0.000175 Rot= 1.000000 0.000019 -0.000003 0.000016 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.941927062 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001968158 -0.001673615 -0.002160562 2 6 -0.003268270 0.003324351 0.003462250 3 6 0.002391966 -0.004864723 -0.001955943 4 1 -0.001086246 0.003230265 0.000646036 5 6 0.000009341 0.000000872 0.000005612 6 1 0.000007334 0.000003041 -0.000005176 7 1 0.000004033 0.000002276 -0.000004282 8 1 0.000005282 -0.000003348 -0.000005437 9 14 0.000001410 -0.000006759 -0.000003404 10 6 0.000002196 -0.000007019 -0.000001438 11 1 -0.000002479 -0.000009272 -0.000000011 12 1 0.000001134 -0.000008706 -0.000001970 13 1 0.000001617 -0.000007239 -0.000003226 14 6 -0.000003696 -0.000001533 0.000006708 15 1 -0.000007114 -0.000004045 0.000003892 16 1 -0.000006507 0.000002223 0.000002872 17 1 -0.000004295 -0.000000233 0.000004116 18 6 -0.000005985 0.000005014 0.000000058 19 6 -0.000005076 0.000002359 0.000003772 20 6 -0.000005867 0.000006700 0.000000586 21 6 -0.000004060 0.000003630 0.000003352 22 6 -0.000003309 -0.000000636 0.000001188 23 6 0.000003085 -0.000003551 0.000005712 24 1 -0.000001210 -0.000004648 -0.000001928 25 1 -0.000001049 -0.000002116 0.000001168 26 1 -0.000004509 0.000004147 0.000003825 27 1 -0.000004307 0.000009291 0.000005653 28 1 -0.000003577 0.000009558 0.000006867 29 6 0.000006405 -0.000005143 -0.000005091 30 1 0.000000562 -0.000001369 -0.000000401 31 1 0.000003120 0.000002826 -0.000002022 32 1 0.000005755 -0.000001417 -0.000004381 33 1 -0.000001249 0.000003195 -0.000000673 34 1 0.000007408 -0.000004376 -0.000007728 ------------------------------------------------------------------- Cartesian Forces: Max 0.004864723 RMS 0.000940949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678429 RMS 0.000322093 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.85D-08 DEPred=-1.15D-07 R= 5.09D-01 Trust test= 5.09D-01 RLast= 2.31D-02 DXMaxT set to 4.33D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00045 0.00144 0.00157 0.00193 0.00251 Eigenvalues --- 0.00313 0.01107 0.01207 0.01991 0.02017 Eigenvalues --- 0.02062 0.02143 0.02188 0.02396 0.02438 Eigenvalues --- 0.02524 0.02641 0.02740 0.02756 0.03127 Eigenvalues --- 0.03146 0.03512 0.03836 0.03936 0.04381 Eigenvalues --- 0.04741 0.04909 0.05080 0.05284 0.05379 Eigenvalues --- 0.06969 0.07081 0.08370 0.08726 0.11341 Eigenvalues --- 0.11727 0.12012 0.12100 0.12203 0.12896 Eigenvalues --- 0.13057 0.13206 0.13355 0.13924 0.14095 Eigenvalues --- 0.14436 0.14622 0.14960 0.15215 0.15837 Eigenvalues --- 0.15912 0.16015 0.16133 0.16370 0.16678 Eigenvalues --- 0.16897 0.17129 0.18604 0.18792 0.19300 Eigenvalues --- 0.19615 0.19878 0.21448 0.21984 0.22311 Eigenvalues --- 0.27873 0.30649 0.31620 0.32598 0.33396 Eigenvalues --- 0.33659 0.33712 0.33815 0.33914 0.33948 Eigenvalues --- 0.33999 0.34056 0.34142 0.34196 0.34353 Eigenvalues --- 0.34583 0.34659 0.35084 0.35136 0.35148 Eigenvalues --- 0.35289 0.35356 0.35579 0.36525 0.41498 Eigenvalues --- 0.41916 0.46413 0.47052 0.50847 0.67074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.78996508D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65492 0.35315 -0.00807 Iteration 1 RMS(Cart)= 0.00241291 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53024 0.00000 0.00001 -0.00002 0.00000 2.53024 R2 2.84012 0.00000 0.00001 -0.00001 0.00000 2.84012 R3 2.06348 0.00000 0.00002 -0.00002 0.00000 2.06348 R4 2.85623 0.00001 -0.00002 0.00004 0.00001 2.85624 R5 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R6 2.08018 0.00000 0.00000 0.00000 -0.00001 2.08017 R7 2.92002 0.00001 -0.00002 0.00003 0.00000 2.92003 R8 3.63775 0.00000 0.00003 -0.00001 0.00003 3.63778 R9 2.07404 0.00000 0.00000 0.00000 0.00000 2.07404 R10 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R11 2.07398 0.00000 0.00001 0.00000 0.00000 2.07399 R12 3.57778 0.00000 0.00001 -0.00001 0.00000 3.57777 R13 3.57809 0.00000 -0.00003 0.00002 0.00000 3.57809 R14 3.58488 0.00000 -0.00001 0.00000 -0.00001 3.58487 R15 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R16 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R17 2.07146 0.00000 0.00001 0.00000 0.00000 2.07147 R18 2.07207 0.00000 0.00000 0.00000 -0.00001 2.07206 R19 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R20 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R21 2.66205 0.00000 0.00000 -0.00001 -0.00001 2.66205 R22 2.65792 0.00000 0.00000 0.00002 0.00002 2.65794 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05778 0.00000 -0.00001 0.00000 -0.00001 2.05777 R25 2.63917 0.00000 0.00000 0.00000 -0.00001 2.63916 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63978 0.00000 0.00000 -0.00001 -0.00001 2.63977 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 R32 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R33 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 R34 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A1 2.18154 0.00000 0.00000 -0.00001 -0.00001 2.18153 A2 2.07743 0.00000 0.00000 0.00002 0.00002 2.07744 A3 2.02378 0.00000 0.00000 -0.00001 -0.00001 2.02377 A4 2.21597 0.00003 0.00001 0.00002 0.00003 2.21600 A5 2.05532 0.00008 0.00002 -0.00003 -0.00002 2.05530 A6 2.00961 -0.00002 -0.00002 0.00002 0.00000 2.00961 A7 1.89776 0.00000 0.00005 -0.00004 0.00001 1.89777 A8 1.93403 0.00031 0.00005 -0.00004 0.00000 1.93403 A9 1.94632 -0.00030 -0.00014 0.00013 -0.00001 1.94631 A10 1.86223 0.00093 0.00003 0.00006 0.00009 1.86231 A11 1.87124 -0.00092 -0.00003 -0.00007 -0.00010 1.87114 A12 1.94850 -0.00001 0.00005 -0.00004 0.00001 1.94851 A13 1.93796 0.00000 0.00001 -0.00001 0.00000 1.93796 A14 1.94717 0.00000 -0.00002 0.00005 0.00002 1.94719 A15 1.94461 0.00000 0.00002 -0.00003 -0.00001 1.94460 A16 1.88278 0.00000 0.00001 -0.00001 0.00000 1.88278 A17 1.87036 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1.88455 A36 1.88105 0.00000 -0.00003 -0.00004 -0.00006 1.88099 A37 2.10269 0.00000 0.00004 0.00002 0.00006 2.10275 A38 2.13463 0.00000 -0.00003 -0.00002 -0.00005 2.13459 A39 2.04585 0.00000 -0.00001 -0.00001 -0.00002 2.04583 A40 2.12272 0.00000 0.00000 0.00000 0.00001 2.12273 A41 2.09194 0.00000 0.00000 0.00001 0.00002 2.09196 A42 2.06852 0.00000 -0.00001 -0.00002 -0.00002 2.06850 A43 2.09380 0.00000 0.00000 0.00000 0.00001 2.09380 A44 2.09386 0.00000 -0.00001 0.00000 0.00000 2.09385 A45 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A46 2.08743 0.00000 -0.00001 0.00000 -0.00001 2.08743 A47 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746 A48 2.09830 0.00000 0.00001 -0.00001 0.00000 2.09830 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A50 2.09561 0.00000 0.00001 -0.00002 0.00000 2.09561 A51 2.09253 0.00000 -0.00001 0.00002 0.00001 2.09253 A52 2.12151 0.00000 0.00001 0.00001 0.00001 2.12153 A53 2.09005 0.00000 0.00000 -0.00001 -0.00002 2.09003 A54 2.07162 0.00000 0.00000 0.00001 0.00000 2.07162 A55 1.94589 0.00000 0.00001 -0.00002 -0.00001 1.94588 A56 1.94579 0.00000 0.00000 0.00001 0.00001 1.94580 A57 1.94517 0.00000 0.00001 -0.00001 0.00000 1.94517 A58 1.85766 0.00000 -0.00001 0.00001 0.00000 1.85766 A59 1.88257 0.00000 0.00000 0.00000 0.00000 1.88256 A60 1.88286 0.00000 0.00000 0.00000 0.00000 1.88287 D1 -3.10523 -0.00069 0.00002 -0.00009 -0.00007 -3.10530 D2 -0.04008 0.00068 0.00006 -0.00001 0.00005 -0.04003 D3 0.06981 -0.00068 -0.00005 0.00000 -0.00005 0.06976 D4 3.13497 0.00068 -0.00002 0.00008 0.00006 3.13503 D5 2.13197 0.00000 -0.00014 0.00013 -0.00001 2.13195 D6 -2.07774 0.00000 -0.00016 0.00014 -0.00001 -2.07775 D7 0.02727 0.00000 -0.00015 0.00015 0.00000 0.02727 D8 -1.04215 0.00000 -0.00007 0.00004 -0.00003 -1.04219 D9 1.03132 0.00000 -0.00009 0.00005 -0.00003 1.03129 D10 3.13633 0.00000 -0.00008 0.00006 -0.00002 3.13631 D11 -0.69813 0.00268 0.00000 0.00000 0.00000 -0.69813 D12 -2.73959 0.00137 -0.00009 -0.00002 -0.00012 -2.73971 D13 1.36151 0.00137 -0.00009 -0.00003 -0.00012 1.36138 D14 2.51817 0.00134 -0.00004 -0.00007 -0.00011 2.51806 D15 0.47671 0.00002 -0.00013 -0.00010 -0.00023 0.47649 D16 -1.70537 0.00003 -0.00013 -0.00011 -0.00024 -1.70561 D17 1.00663 0.00030 -0.00005 0.00005 0.00000 1.00663 D18 3.10753 0.00030 -0.00006 0.00007 0.00001 3.10754 D19 -1.07682 0.00030 -0.00007 0.00010 0.00004 -1.07679 D20 -1.05655 -0.00043 -0.00016 0.00009 -0.00007 -1.05662 D21 1.04435 -0.00043 -0.00016 0.00010 -0.00006 1.04429 D22 -3.14000 -0.00043 -0.00017 0.00014 -0.00004 -3.14004 D23 -3.09570 0.00013 -0.00017 0.00016 -0.00001 -3.09570 D24 -0.99479 0.00013 -0.00017 0.00017 0.00000 -0.99479 D25 1.10404 0.00013 -0.00018 0.00021 0.00003 1.10406 D26 1.01089 0.00031 -0.00068 0.00035 -0.00033 1.01056 D27 -1.09546 0.00031 -0.00062 0.00033 -0.00029 -1.09575 D28 3.11299 0.00031 -0.00067 0.00033 -0.00033 3.11266 D29 3.08640 -0.00044 -0.00071 0.00033 -0.00038 3.08602 D30 0.98005 -0.00044 -0.00066 0.00031 -0.00035 0.97970 D31 -1.09469 -0.00044 -0.00070 0.00031 -0.00039 -1.09508 D32 -1.16311 0.00013 -0.00067 0.00034 -0.00033 -1.16344 D33 3.01373 0.00013 -0.00061 0.00032 -0.00030 3.01343 D34 0.93899 0.00013 -0.00066 0.00032 -0.00034 0.93865 D35 -3.14029 0.00000 -0.00057 0.00014 -0.00044 -3.14073 D36 -1.06102 0.00000 -0.00055 0.00015 -0.00040 -1.06142 D37 1.03132 0.00000 -0.00057 0.00013 -0.00043 1.03089 D38 -1.02389 0.00000 -0.00069 0.00020 -0.00050 -1.02438 D39 1.05539 0.00000 -0.00067 0.00021 -0.00046 1.05493 D40 -3.13545 0.00000 -0.00069 0.00019 -0.00049 -3.13595 D41 1.05602 0.00000 -0.00065 0.00013 -0.00052 1.05550 D42 3.13530 0.00000 -0.00063 0.00014 -0.00048 3.13481 D43 -1.05554 0.00000 -0.00065 0.00013 -0.00052 -1.05606 D44 -3.13455 0.00000 0.00012 0.00020 0.00033 -3.13422 D45 -1.04849 0.00000 0.00020 0.00022 0.00043 -1.04806 D46 1.05748 0.00000 0.00015 0.00020 0.00036 1.05784 D47 1.03909 0.00000 0.00022 0.00018 0.00039 1.03948 D48 3.12514 0.00000 0.00030 0.00020 0.00049 3.12564 D49 -1.05207 0.00000 0.00025 0.00018 0.00043 -1.05165 D50 -1.05801 0.00000 0.00021 0.00023 0.00044 -1.05758 D51 1.02805 0.00000 0.00029 0.00025 0.00054 1.02858 D52 3.13401 0.00000 0.00024 0.00023 0.00047 3.13448 D53 1.13265 0.00000 0.00299 0.00063 0.00362 1.13626 D54 -2.00355 0.00000 0.00326 0.00068 0.00395 -1.99960 D55 -3.05240 0.00000 0.00299 0.00062 0.00361 -3.04879 D56 0.09459 0.00000 0.00326 0.00068 0.00394 0.09853 D57 -0.96263 0.00000 0.00302 0.00058 0.00360 -0.95904 D58 2.18436 0.00000 0.00330 0.00063 0.00393 2.18829 D59 -3.13597 0.00000 0.00033 0.00006 0.00038 -3.13558 D60 0.00765 0.00000 0.00039 0.00009 0.00047 0.00812 D61 0.00049 0.00000 0.00007 0.00000 0.00007 0.00056 D62 -3.13908 0.00000 0.00013 0.00003 0.00016 -3.13892 D63 3.13774 0.00000 -0.00032 -0.00006 -0.00037 3.13737 D64 -0.00613 0.00000 -0.00035 -0.00007 -0.00042 -0.00655 D65 0.00139 0.00000 -0.00005 0.00000 -0.00006 0.00133 D66 3.14070 0.00000 -0.00009 -0.00002 -0.00010 3.14060 D67 -0.00158 0.00000 -0.00003 0.00000 -0.00003 -0.00161 D68 -3.14155 0.00000 -0.00001 0.00001 0.00000 -3.14155 D69 3.13802 0.00000 -0.00009 -0.00003 -0.00012 3.13790 D70 -0.00196 0.00000 -0.00007 -0.00002 -0.00008 -0.00204 D71 0.00079 0.00000 -0.00003 -0.00001 -0.00003 0.00076 D72 -3.14037 0.00000 0.00001 -0.00001 0.00000 -3.14036 D73 3.14077 0.00000 -0.00005 -0.00002 -0.00007 3.14070 D74 -0.00040 0.00000 -0.00001 -0.00002 -0.00003 -0.00042 D75 0.00105 0.00000 0.00004 0.00001 0.00005 0.00110 D76 -3.14059 0.00000 0.00007 0.00000 0.00007 -3.14052 D77 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14097 D78 0.00057 0.00000 0.00003 0.00000 0.00003 0.00060 D79 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00218 D80 -3.14151 0.00000 0.00003 0.00001 0.00004 -3.14147 D81 3.13947 0.00000 -0.00003 0.00001 -0.00002 3.13944 D82 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.012375 0.001800 NO RMS Displacement 0.002413 0.001200 NO Predicted change in Energy=-3.185854D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099346 0.676665 0.090139 2 6 0 0.310028 -0.123777 1.082346 3 6 0 1.496461 0.092082 1.993548 4 1 0 2.331214 0.492669 1.398207 5 6 0 1.980415 -1.248011 2.591559 6 1 0 2.244408 -1.960417 1.799490 7 1 0 2.861239 -1.110366 3.226974 8 1 0 1.200442 -1.718652 3.203653 9 14 0 1.105912 1.382721 3.367397 10 6 0 -0.389025 0.808687 4.377419 11 1 0 -0.635408 1.526649 5.168563 12 1 0 -1.267932 0.717385 3.728722 13 1 0 -0.226089 -0.166095 4.851601 14 6 0 0.735060 3.072736 2.598342 15 1 0 0.520163 3.808604 3.382307 16 1 0 1.582737 3.452511 2.015452 17 1 0 -0.133444 3.024460 1.932814 18 6 0 2.625147 1.552832 4.490658 19 6 0 3.832247 2.074707 3.985708 20 6 0 4.965925 2.203716 4.788442 21 6 0 4.920112 1.812524 6.128339 22 6 0 3.736983 1.293265 6.654557 23 6 0 2.607387 1.165661 5.842723 24 1 0 1.696605 0.758300 6.275507 25 1 0 3.692515 0.987242 7.696993 26 1 0 5.801148 1.912619 6.757227 27 1 0 5.883859 2.610158 4.370711 28 1 0 3.893302 2.390269 2.945299 29 6 0 -1.314620 0.440551 -0.762001 30 1 0 -2.016445 1.284249 -0.704928 31 1 0 -1.047458 0.329512 -1.822148 32 1 0 -1.850599 -0.463897 -0.453649 33 1 0 0.494046 1.559137 -0.157805 34 1 0 -0.303115 -0.998069 1.317246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338944 0.000000 3 C 2.551726 1.511459 0.000000 4 H 2.766319 2.136579 1.100779 0.000000 5 C 3.779800 2.516311 1.545211 2.139419 0.000000 6 H 3.920366 2.762131 2.193134 2.487206 1.097537 7 H 4.668862 3.475840 2.197690 2.488982 1.094782 8 H 4.137748 2.799358 2.197894 3.070541 1.097507 9 Si 3.562525 2.850338 1.925029 2.484204 2.878789 10 C 4.299083 3.495092 3.122726 4.046637 3.610201 11 H 5.176894 4.507208 4.084552 4.907703 4.602414 12 H 3.821851 3.193872 3.323206 4.293676 3.963291 13 H 4.837131 3.807426 3.346983 4.347378 3.338711 14 C 3.567699 3.563227 3.135251 3.262634 4.496644 15 H 4.585979 4.560438 4.085871 4.267550 5.322309 16 H 3.773799 3.909004 3.361607 3.114783 4.752363 17 H 2.984754 3.291103 3.355460 3.573557 4.812104 18 C 5.249295 4.448301 3.105363 3.282315 3.444848 19 C 5.708538 5.066446 3.654504 3.383948 4.051343 20 C 7.075515 6.389816 4.930275 4.622021 5.064976 21 C 7.933788 7.103814 5.637180 5.551446 5.524264 22 C 7.628185 6.693397 5.309217 5.499668 5.104073 23 C 6.376343 5.440744 4.147635 4.503655 4.097435 24 H 6.441342 5.446978 4.338095 4.925580 4.204438 25 H 8.505228 7.511933 6.176831 6.463161 5.830360 26 H 8.988519 8.154973 6.673629 6.540321 6.476138 27 H 7.606605 7.025335 5.589353 5.093213 5.769551 28 H 5.199002 4.757192 3.454322 2.904221 4.125693 29 C 1.502925 2.521818 3.951792 4.238080 4.995485 30 H 2.162535 3.254130 4.587324 4.894069 5.766633 31 H 2.162468 3.237950 4.592105 4.670410 5.580090 32 H 2.159508 2.672690 4.183383 4.672467 4.956289 33 H 1.091947 2.098580 2.790234 2.633195 4.200997 34 H 2.086156 1.093393 2.210042 3.027960 2.626948 6 7 8 9 10 6 H 0.000000 7 H 1.772224 0.000000 8 H 1.766349 1.768843 0.000000 9 Si 3.864075 3.052273 3.107131 0.000000 10 C 4.609623 3.945948 3.208048 1.893276 0.000000 11 H 5.639470 4.790632 4.214641 2.509404 1.096396 12 H 4.819657 4.543399 3.507541 2.491658 1.096185 13 H 4.317213 3.614229 2.676034 2.525058 1.096174 14 C 5.314971 4.734359 4.851843 1.893443 3.091051 15 H 6.225748 5.449865 5.571827 2.495643 3.288825 16 H 5.457493 4.891032 5.319671 2.517767 4.056666 17 H 5.524577 5.266855 5.088359 2.507856 3.309239 18 C 4.441876 2.957239 3.793254 1.897031 3.106736 19 C 4.856233 3.415146 4.682690 2.879941 4.424408 20 C 5.803489 4.225047 5.663514 4.194413 5.548922 21 C 6.335093 4.604363 5.904146 4.728176 5.679819 22 C 6.032072 4.276996 5.235879 4.211408 4.737522 23 C 5.123656 3.476620 4.154931 2.903236 3.354554 24 H 5.265571 3.760563 3.977155 3.032477 2.820484 25 H 6.750277 5.007200 5.807099 5.058885 5.264069 26 H 7.227030 5.499472 6.854234 5.815237 6.723124 27 H 6.383332 4.928150 6.483442 5.034086 6.526440 28 H 4.791680 3.660456 4.919500 2.993805 4.784422 29 C 4.999257 5.979554 5.168569 4.878380 5.235064 30 H 5.912261 6.707147 5.885811 5.132508 5.357695 31 H 5.403371 6.545593 5.874240 5.716435 6.252821 32 H 4.907677 6.013844 4.925354 5.172171 5.205275 33 H 4.391131 4.917985 4.747873 3.582256 4.680945 34 H 2.765601 3.697676 2.517629 3.443347 3.554773 11 12 13 14 15 11 H 0.000000 12 H 1.768654 0.000000 13 H 1.770139 1.768285 0.000000 14 C 3.297666 3.292023 4.060912 0.000000 15 H 3.119836 3.587886 4.302784 1.096487 0.000000 16 H 4.309435 4.306104 4.940638 1.096608 1.767530 17 H 3.600761 3.136072 4.325222 1.095243 1.772883 18 C 3.330384 4.053959 3.348811 3.076263 3.278400 19 C 4.653972 5.283956 4.716043 3.537430 3.786871 20 C 5.654896 6.495626 5.707627 4.842722 4.931297 21 C 5.645059 6.726765 5.659362 5.618155 5.557389 22 C 4.623900 5.825918 4.591985 5.350788 5.232827 23 C 3.331745 4.437121 3.283974 4.203397 4.170767 24 H 2.693320 3.908486 2.564911 4.450025 4.365659 25 H 5.041313 6.358147 4.978142 6.252364 6.053133 26 H 6.640940 7.782822 6.654326 6.656384 6.547798 27 H 6.656681 7.425823 6.728321 5.464924 5.584125 28 H 5.118394 5.481846 5.209450 3.249713 3.685203 29 C 6.067333 4.499491 5.750257 4.735134 5.646725 30 H 6.038536 4.531982 6.015304 4.656292 5.432516 31 H 7.104432 5.568771 6.742343 5.499398 6.453515 32 H 6.086726 4.384879 5.556384 5.339294 6.212032 33 H 5.444899 4.349507 5.346884 3.153635 4.194422 34 H 4.617063 3.112695 3.631774 4.392091 5.295882 16 17 18 19 20 16 H 0.000000 17 H 1.770688 0.000000 18 C 3.289687 4.039564 0.000000 19 C 3.292498 4.565425 1.408694 0.000000 20 C 4.549167 5.901847 2.447768 1.395081 0.000000 21 C 5.544679 6.679045 2.831308 2.417241 1.396586 22 C 5.551974 6.346030 2.446633 2.782531 2.412799 23 C 4.574669 5.123932 1.406520 2.403155 2.784200 24 H 5.041806 5.229105 2.163136 3.396626 3.871568 25 H 6.542830 7.212072 3.426332 3.869850 3.400154 26 H 6.530749 7.728553 3.918389 3.403551 2.158344 27 H 4.975585 6.505606 3.428050 2.155005 1.087335 28 H 2.707709 4.200239 2.167406 1.088924 2.140677 29 C 5.018050 3.915838 6.659531 7.190372 8.565128 30 H 5.005590 3.678546 6.972131 7.538838 8.931742 31 H 5.603411 4.711464 7.405136 7.783856 9.130899 32 H 5.763897 4.562068 6.967472 7.645073 9.003371 33 H 3.081097 2.628992 5.113691 5.345849 6.699145 34 H 4.883809 4.072892 5.015213 5.802057 7.075551 21 22 23 24 25 21 C 0.000000 22 C 1.395109 0.000000 23 C 2.418409 1.396906 0.000000 24 H 3.394708 2.143131 1.087551 0.000000 25 H 2.156099 1.087337 2.155842 2.461035 0.000000 26 H 1.087081 2.157526 3.405052 4.290895 2.487130 27 H 2.157379 3.399887 3.871519 4.958903 4.301162 28 H 3.394092 3.871233 3.398280 4.310346 4.958567 29 C 9.393134 9.013942 7.715588 7.661264 9.845042 30 H 9.751329 9.341521 8.016583 7.924003 10.162318 31 H 10.050942 9.781320 8.532718 8.560709 10.654294 32 H 9.713248 9.210607 7.885011 7.704412 9.963176 33 H 7.692195 7.549543 6.373960 6.593557 8.500301 34 H 7.637287 7.075274 5.799370 5.627439 7.785095 26 27 28 29 30 26 H 0.000000 27 H 2.487742 0.000000 28 H 4.289384 2.458142 0.000000 29 C 10.456574 9.103297 6.683407 0.000000 30 H 10.825588 9.483403 7.033672 1.098928 0.000000 31 H 11.091226 9.570579 7.168429 1.098915 1.760295 32 H 10.779323 9.620088 7.258892 1.095619 1.773883 33 H 8.723987 7.117737 4.677070 2.210783 2.584080 34 H 8.679144 7.785987 5.633943 2.723240 3.497665 31 32 33 34 31 H 0.000000 32 H 1.774070 0.000000 33 H 2.580358 3.110876 0.000000 34 H 3.488883 2.411662 3.057866 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2528283 0.3004533 0.2989294 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.2674429636 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000041 0.000063 -0.000040 Rot= 1.000000 -0.000010 -0.000005 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.941927097 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001967954 -0.001674037 -0.002160966 2 6 -0.003260319 0.003319349 0.003459122 3 6 0.002384144 -0.004857672 -0.001950005 4 1 -0.001080605 0.003222250 0.000645466 5 6 0.000008578 0.000002007 -0.000002728 6 1 0.000008104 0.000003828 -0.000005092 7 1 0.000004790 0.000003179 -0.000003717 8 1 0.000006211 -0.000001739 -0.000005142 9 14 -0.000001338 -0.000004195 -0.000000558 10 6 -0.000000177 -0.000006610 -0.000000550 11 1 -0.000002451 -0.000009928 -0.000000252 12 1 0.000000625 -0.000008880 -0.000001669 13 1 0.000002708 -0.000007795 -0.000003535 14 6 -0.000004712 -0.000002729 0.000004785 15 1 -0.000007693 -0.000003375 0.000004625 16 1 -0.000006549 0.000002226 0.000003823 17 1 -0.000004911 -0.000000648 0.000003568 18 6 -0.000002718 0.000003245 -0.000000107 19 6 -0.000003127 0.000004534 0.000002946 20 6 -0.000004725 0.000006272 0.000002969 21 6 -0.000004069 0.000003540 0.000003117 22 6 -0.000003132 -0.000000710 0.000001655 23 6 -0.000000213 -0.000003077 0.000003572 24 1 -0.000001653 -0.000005003 -0.000000887 25 1 -0.000001808 -0.000002299 0.000001026 26 1 -0.000004362 0.000004650 0.000003756 27 1 -0.000004687 0.000009460 0.000005642 28 1 -0.000003778 0.000007019 0.000004980 29 6 0.000003806 -0.000002533 -0.000003110 30 1 0.000000867 -0.000002218 -0.000001046 31 1 0.000003961 0.000002518 -0.000002408 32 1 0.000005522 -0.000002167 -0.000004399 33 1 -0.000000239 0.000003709 0.000000097 34 1 0.000005996 -0.000002172 -0.000004977 ------------------------------------------------------------------- Cartesian Forces: Max 0.004857672 RMS 0.000939393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002674145 RMS 0.000321573 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 65 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.51D-08 DEPred=-3.19D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.56D-03 DXMaxT set to 4.33D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00042 0.00140 0.00154 0.00187 0.00251 Eigenvalues --- 0.00313 0.01115 0.01210 0.01985 0.02016 Eigenvalues --- 0.02062 0.02143 0.02188 0.02392 0.02439 Eigenvalues --- 0.02522 0.02641 0.02740 0.02748 0.03118 Eigenvalues --- 0.03148 0.03513 0.03849 0.03935 0.04386 Eigenvalues --- 0.04741 0.04898 0.05041 0.05285 0.05364 Eigenvalues --- 0.06966 0.07081 0.08354 0.08731 0.11336 Eigenvalues --- 0.11684 0.11887 0.12075 0.12215 0.12759 Eigenvalues --- 0.13054 0.13204 0.13348 0.13890 0.14055 Eigenvalues --- 0.14431 0.14599 0.14954 0.15231 0.15828 Eigenvalues --- 0.15912 0.16014 0.16135 0.16340 0.16666 Eigenvalues --- 0.16836 0.17109 0.18561 0.18724 0.19282 Eigenvalues --- 0.19616 0.19834 0.21447 0.21978 0.22295 Eigenvalues --- 0.27881 0.30520 0.31600 0.32571 0.33394 Eigenvalues --- 0.33660 0.33712 0.33813 0.33912 0.33947 Eigenvalues --- 0.33999 0.34058 0.34141 0.34192 0.34351 Eigenvalues --- 0.34550 0.34657 0.35082 0.35135 0.35148 Eigenvalues --- 0.35289 0.35349 0.35585 0.36512 0.41491 Eigenvalues --- 0.41906 0.46384 0.47040 0.50848 0.67030 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.75223013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31253 -0.23414 -0.08157 0.00318 Iteration 1 RMS(Cart)= 0.00031303 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53024 0.00000 0.00000 0.00000 0.00000 2.53023 R2 2.84012 0.00000 0.00000 0.00000 0.00000 2.84012 R3 2.06348 0.00000 0.00000 0.00001 0.00000 2.06348 R4 2.85624 0.00000 0.00001 0.00000 0.00000 2.85625 R5 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R6 2.08017 0.00000 0.00000 0.00000 0.00000 2.08017 R7 2.92003 0.00000 0.00001 0.00000 0.00000 2.92003 R8 3.63778 0.00000 0.00000 0.00000 0.00000 3.63777 R9 2.07404 0.00000 0.00000 0.00000 0.00000 2.07405 R10 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R11 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 R12 3.57777 0.00000 0.00000 0.00000 0.00000 3.57777 R13 3.57809 0.00000 0.00000 0.00000 0.00000 3.57809 R14 3.58487 0.00000 0.00000 0.00001 0.00001 3.58487 R15 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R16 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R17 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R18 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 R19 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R20 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R21 2.66205 0.00000 0.00000 0.00000 0.00000 2.66204 R22 2.65794 0.00000 0.00001 0.00000 0.00001 2.65795 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05777 0.00000 0.00000 0.00000 0.00000 2.05776 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63977 0.00000 0.00000 0.00000 0.00000 2.63977 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05517 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07667 0.00000 0.00000 0.00000 0.00000 2.07667 R33 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 R34 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A1 2.18153 0.00000 0.00000 0.00000 0.00000 2.18153 A2 2.07744 0.00000 0.00001 0.00000 0.00001 2.07745 A3 2.02377 0.00000 0.00000 0.00000 0.00000 2.02376 A4 2.21600 0.00003 0.00001 -0.00001 0.00000 2.21600 A5 2.05530 0.00008 -0.00001 0.00001 0.00000 2.05530 A6 2.00961 -0.00002 0.00000 0.00000 0.00001 2.00961 A7 1.89777 0.00000 -0.00001 0.00000 -0.00001 1.89776 A8 1.93403 0.00031 -0.00001 0.00000 -0.00001 1.93403 A9 1.94631 -0.00030 0.00003 0.00000 0.00003 1.94634 A10 1.86231 0.00093 0.00002 -0.00001 0.00001 1.86233 A11 1.87114 -0.00092 -0.00003 0.00000 -0.00002 1.87111 A12 1.94851 -0.00001 -0.00001 0.00000 -0.00001 1.94850 A13 1.93796 0.00000 0.00000 0.00000 0.00000 1.93796 A14 1.94719 0.00000 0.00001 0.00000 0.00001 1.94720 A15 1.94460 0.00000 -0.00001 0.00000 -0.00001 1.94459 A16 1.88278 0.00000 0.00000 0.00000 0.00000 1.88278 A17 1.87034 0.00000 -0.00001 0.00000 -0.00001 1.87033 A18 1.87759 0.00000 0.00001 0.00000 0.00001 1.87760 A19 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 A20 1.92654 0.00000 0.00001 0.00001 0.00002 1.92656 A21 1.89676 0.00000 0.00001 0.00000 0.00001 1.89678 A22 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A23 1.92161 0.00000 -0.00001 0.00000 -0.00001 1.92160 A24 1.89369 0.00000 -0.00001 -0.00002 -0.00002 1.89367 A25 1.94319 0.00000 0.00000 0.00000 0.00000 1.94319 A26 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A27 1.96386 0.00000 0.00001 -0.00001 -0.00001 1.96386 A28 1.87694 0.00000 0.00001 0.00000 0.00001 1.87694 A29 1.87924 0.00000 0.00000 0.00000 0.00000 1.87925 A30 1.87664 0.00000 -0.00001 0.00000 -0.00001 1.87664 A31 1.92516 0.00000 0.00000 -0.00001 -0.00001 1.92515 A32 1.95369 0.00000 0.00001 0.00000 0.00001 1.95370 A33 1.94205 0.00000 0.00000 0.00002 0.00002 1.94206 A34 1.87456 0.00000 0.00000 0.00000 0.00000 1.87456 A35 1.88455 0.00000 0.00000 0.00000 0.00000 1.88454 A36 1.88099 0.00000 -0.00001 0.00000 -0.00002 1.88098 A37 2.10275 0.00000 0.00001 0.00000 0.00001 2.10276 A38 2.13459 0.00000 -0.00001 0.00000 -0.00001 2.13458 A39 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A40 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A41 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A42 2.06850 0.00000 -0.00001 0.00000 0.00000 2.06849 A43 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A44 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A45 2.09553 0.00000 0.00000 0.00000 0.00000 2.09552 A46 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A49 2.09505 0.00000 0.00000 0.00000 0.00000 2.09504 A50 2.09561 0.00000 0.00000 0.00000 0.00000 2.09560 A51 2.09253 0.00000 0.00000 0.00000 0.00001 2.09254 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09003 0.00000 0.00000 0.00000 -0.00001 2.09003 A54 2.07162 0.00000 0.00000 0.00000 0.00000 2.07163 A55 1.94588 0.00000 0.00000 0.00000 -0.00001 1.94587 A56 1.94580 0.00000 0.00000 0.00000 0.00000 1.94580 A57 1.94517 0.00000 0.00000 0.00001 0.00000 1.94517 A58 1.85766 0.00000 0.00000 -0.00001 0.00000 1.85766 A59 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 A60 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 D1 -3.10530 -0.00068 -0.00003 0.00001 -0.00002 -3.10533 D2 -0.04003 0.00068 0.00000 0.00001 0.00001 -0.04002 D3 0.06976 -0.00068 -0.00001 -0.00003 -0.00003 0.06973 D4 3.13503 0.00068 0.00003 -0.00002 0.00000 3.13504 D5 2.13195 0.00000 0.00003 -0.00005 -0.00002 2.13194 D6 -2.07775 0.00000 0.00003 -0.00005 -0.00002 -2.07778 D7 0.02727 0.00000 0.00003 -0.00005 -0.00001 0.02725 D8 -1.04219 0.00000 0.00001 -0.00001 -0.00001 -1.04220 D9 1.03129 0.00000 0.00001 -0.00002 -0.00001 1.03128 D10 3.13631 0.00000 0.00001 -0.00002 0.00000 3.13631 D11 -0.69813 0.00267 0.00000 0.00000 0.00000 -0.69813 D12 -2.73971 0.00137 -0.00002 0.00001 -0.00001 -2.73971 D13 1.36138 0.00137 -0.00002 0.00001 -0.00002 1.36137 D14 2.51806 0.00134 -0.00003 0.00000 -0.00003 2.51803 D15 0.47649 0.00003 -0.00005 0.00001 -0.00004 0.47644 D16 -1.70561 0.00003 -0.00006 0.00000 -0.00005 -1.70566 D17 1.00663 0.00030 0.00001 0.00000 0.00001 1.00664 D18 3.10754 0.00030 0.00002 0.00000 0.00002 3.10756 D19 -1.07679 0.00030 0.00003 0.00000 0.00003 -1.07676 D20 -1.05662 -0.00043 0.00001 0.00001 0.00002 -1.05660 D21 1.04429 -0.00043 0.00002 0.00001 0.00003 1.04432 D22 -3.14004 -0.00043 0.00003 0.00001 0.00003 -3.14000 D23 -3.09570 0.00013 0.00004 0.00001 0.00004 -3.09566 D24 -0.99479 0.00013 0.00004 0.00001 0.00005 -0.99474 D25 1.10406 0.00013 0.00005 0.00001 0.00006 1.10412 D26 1.01056 0.00031 0.00006 0.00007 0.00013 1.01069 D27 -1.09575 0.00031 0.00005 0.00006 0.00011 -1.09564 D28 3.11266 0.00031 0.00005 0.00007 0.00012 3.11278 D29 3.08602 -0.00044 0.00004 0.00007 0.00012 3.08613 D30 0.97970 -0.00044 0.00004 0.00006 0.00010 0.97980 D31 -1.09508 -0.00043 0.00004 0.00007 0.00011 -1.09497 D32 -1.16344 0.00013 0.00005 0.00006 0.00012 -1.16332 D33 3.01343 0.00013 0.00005 0.00005 0.00010 3.01353 D34 0.93865 0.00013 0.00005 0.00006 0.00011 0.93876 D35 -3.14073 0.00000 0.00000 -0.00005 -0.00005 -3.14078 D36 -1.06142 0.00000 0.00000 -0.00004 -0.00004 -1.06146 D37 1.03089 0.00000 0.00000 -0.00004 -0.00005 1.03084 D38 -1.02438 0.00000 0.00001 -0.00003 -0.00002 -1.02440 D39 1.05493 0.00000 0.00001 -0.00002 -0.00001 1.05492 D40 -3.13595 0.00000 0.00001 -0.00003 -0.00002 -3.13597 D41 1.05550 0.00000 -0.00001 -0.00005 -0.00006 1.05545 D42 3.13481 0.00000 0.00000 -0.00004 -0.00005 3.13477 D43 -1.05606 0.00000 -0.00001 -0.00005 -0.00005 -1.05611 D44 -3.13422 0.00000 0.00008 0.00017 0.00025 -3.13397 D45 -1.04806 0.00000 0.00009 0.00016 0.00025 -1.04781 D46 1.05784 0.00000 0.00008 0.00017 0.00025 1.05809 D47 1.03948 0.00000 0.00008 0.00015 0.00023 1.03971 D48 3.12564 0.00000 0.00009 0.00014 0.00023 3.12587 D49 -1.05165 0.00000 0.00008 0.00015 0.00024 -1.05141 D50 -1.05758 0.00000 0.00009 0.00017 0.00026 -1.05732 D51 1.02858 0.00000 0.00011 0.00015 0.00026 1.02885 D52 3.13448 0.00000 0.00010 0.00017 0.00026 3.13475 D53 1.13626 0.00000 0.00043 -0.00001 0.00042 1.13668 D54 -1.99960 0.00000 0.00047 -0.00001 0.00046 -1.99914 D55 -3.04879 0.00000 0.00043 -0.00001 0.00042 -3.04837 D56 0.09853 0.00000 0.00047 -0.00001 0.00046 0.09899 D57 -0.95904 0.00000 0.00042 -0.00002 0.00040 -0.95863 D58 2.18829 0.00000 0.00046 -0.00002 0.00044 2.18873 D59 -3.13558 0.00000 0.00004 0.00001 0.00005 -3.13553 D60 0.00812 0.00000 0.00006 0.00001 0.00007 0.00819 D61 0.00056 0.00000 0.00001 0.00001 0.00001 0.00058 D62 -3.13892 0.00000 0.00002 0.00001 0.00003 -3.13889 D63 3.13737 0.00000 -0.00004 0.00000 -0.00005 3.13732 D64 -0.00655 0.00000 -0.00005 -0.00001 -0.00006 -0.00661 D65 0.00133 0.00000 -0.00001 0.00000 -0.00001 0.00132 D66 3.14060 0.00000 -0.00001 -0.00001 -0.00002 3.14057 D67 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D68 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D69 3.13790 0.00000 -0.00002 0.00000 -0.00002 3.13788 D70 -0.00204 0.00000 -0.00001 0.00000 -0.00001 -0.00206 D71 0.00076 0.00000 0.00000 0.00000 -0.00001 0.00075 D72 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14037 D73 3.14070 0.00000 -0.00001 0.00000 -0.00001 3.14069 D74 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D75 0.00110 0.00000 0.00001 0.00001 0.00001 0.00111 D76 -3.14052 0.00000 0.00001 0.00001 0.00002 -3.14051 D77 -3.14097 0.00000 0.00000 0.00000 0.00001 -3.14096 D78 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D79 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D80 -3.14147 0.00000 0.00001 0.00000 0.00001 -3.14146 D81 3.13944 0.00000 0.00000 -0.00001 -0.00001 3.13943 D82 0.00015 0.00000 0.00001 0.00000 0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-9.647569D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3389 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5115 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5452 -DE/DX = 0.0 ! ! R8 R(3,9) 1.925 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0948 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0975 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8933 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8934 -DE/DX = 0.0 ! ! R14 R(9,18) 1.897 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0962 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0952 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4065 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 124.9923 -DE/DX = 0.0 ! ! A2 A(2,1,33) 119.0288 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.9533 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.9676 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.7601 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.142 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7343 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.812 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 111.5152 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.7028 -DE/DX = 0.0009 ! ! A11 A(4,3,9) 107.2083 -DE/DX = -0.0009 ! ! A12 A(5,3,9) 111.6413 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0369 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5658 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4175 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.8755 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1623 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.578 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7336 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.3823 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.6765 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4297 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.1001 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.5006 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3366 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0383 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5211 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5406 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6728 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5238 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.3037 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9381 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.2711 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4046 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.9765 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7729 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.4787 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.3029 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2177 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6236 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8602 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5161 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9661 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9689 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0649 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6007 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1755 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2238 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0373 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0694 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8934 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5545 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7501 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6952 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4907 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4861 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.45 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.436 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.863 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8804 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.9207 -DE/DX = -0.0007 ! ! D2 D(29,1,2,34) -2.2935 -DE/DX = 0.0007 ! ! D3 D(33,1,2,3) 3.997 -DE/DX = -0.0007 ! ! D4 D(33,1,2,34) 179.6242 -DE/DX = 0.0007 ! ! D5 D(2,1,29,30) 122.152 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.0466 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.5622 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.7129 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.0886 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.6974 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -40.0 -DE/DX = 0.0027 ! ! D12 D(1,2,3,5) -156.9737 -DE/DX = 0.0014 ! ! D13 D(1,2,3,9) 78.0015 -DE/DX = 0.0014 ! ! D14 D(34,2,3,4) 144.2743 -DE/DX = 0.0013 ! ! D15 D(34,2,3,5) 27.3006 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -97.7242 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 57.6757 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 178.0491 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -61.6953 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -60.5399 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 59.8335 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) -179.911 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -177.3708 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.9973 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 63.2582 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 57.901 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -62.7819 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) 178.342 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) 176.8158 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 56.1328 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -62.7433 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -66.6602 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 172.6568 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 53.7808 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) -179.9506 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -60.815 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 59.0656 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -58.6928 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 60.4428 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -179.6766 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.476 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.6115 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.5078 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) -179.5777 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -60.0496 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 60.6095 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 59.5578 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 179.0859 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -60.255 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -60.5946 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.9335 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 179.5926 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.1031 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -114.5686 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -174.6829 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 5.6454 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -54.9487 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 125.3796 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.6557 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.4653 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0323 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8467 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.7581 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.3752 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0762 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.943 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0922 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9976 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7884 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.117 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0435 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9295 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9488 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0242 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0628 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9387 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9642 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0343 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1248 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9929 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8767 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00783407 RMS(Int)= 0.00512556 Iteration 2 RMS(Cart)= 0.00013704 RMS(Int)= 0.00512539 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00512539 Iteration 1 RMS(Cart)= 0.00468145 RMS(Int)= 0.00311188 Iteration 2 RMS(Cart)= 0.00281571 RMS(Int)= 0.00346316 Iteration 3 RMS(Cart)= 0.00170001 RMS(Int)= 0.00395598 Iteration 4 RMS(Cart)= 0.00102876 RMS(Int)= 0.00432448 Iteration 5 RMS(Cart)= 0.00062342 RMS(Int)= 0.00456733 Iteration 6 RMS(Cart)= 0.00037811 RMS(Int)= 0.00472069 Iteration 7 RMS(Cart)= 0.00022944 RMS(Int)= 0.00481577 Iteration 8 RMS(Cart)= 0.00013927 RMS(Int)= 0.00487418 Iteration 9 RMS(Cart)= 0.00008456 RMS(Int)= 0.00490989 Iteration 10 RMS(Cart)= 0.00005134 RMS(Int)= 0.00493166 Iteration 11 RMS(Cart)= 0.00003118 RMS(Int)= 0.00494492 Iteration 12 RMS(Cart)= 0.00001893 RMS(Int)= 0.00495298 Iteration 13 RMS(Cart)= 0.00001150 RMS(Int)= 0.00495788 Iteration 14 RMS(Cart)= 0.00000698 RMS(Int)= 0.00496085 Iteration 15 RMS(Cart)= 0.00000424 RMS(Int)= 0.00496266 Iteration 16 RMS(Cart)= 0.00000257 RMS(Int)= 0.00496376 Iteration 17 RMS(Cart)= 0.00000156 RMS(Int)= 0.00496443 Iteration 18 RMS(Cart)= 0.00000095 RMS(Int)= 0.00496483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086736 0.675425 0.079070 2 6 0 0.292641 -0.109562 1.095331 3 6 0 1.486619 0.088187 2.000794 4 1 0 2.308455 0.523675 1.411912 5 6 0 1.970126 -1.253029 2.596651 6 1 0 2.235703 -1.963587 1.803452 7 1 0 2.849845 -1.116442 3.233820 8 1 0 1.189323 -1.725325 3.206412 9 14 0 1.100337 1.378392 3.376254 10 6 0 -0.388599 0.801787 4.393648 11 1 0 -0.632449 1.519436 5.185861 12 1 0 -1.270489 0.708735 3.749260 13 1 0 -0.221549 -0.172606 4.867199 14 6 0 0.722616 3.067565 2.608690 15 1 0 0.510408 3.803237 3.393572 16 1 0 1.566649 3.448700 2.021411 17 1 0 -0.149168 3.017620 1.947586 18 6 0 2.624679 1.551597 4.492106 19 6 0 3.828200 2.076083 3.981350 20 6 0 4.965519 2.207341 4.778554 21 6 0 4.927079 1.815844 6.118594 22 6 0 3.747624 1.294033 6.650510 23 6 0 2.614342 1.164186 5.844187 24 1 0 1.706534 0.754867 6.281351 25 1 0 3.708896 0.987768 7.693105 26 1 0 5.810970 1.917683 6.743183 27 1 0 5.880547 2.615775 4.356411 28 1 0 3.883506 2.391953 2.940715 29 6 0 -1.295505 0.444444 -0.783674 30 1 0 -1.980074 1.303727 -0.755966 31 1 0 -1.016897 0.302684 -1.837237 32 1 0 -1.854456 -0.441099 -0.461395 33 1 0 0.528355 1.539245 -0.181535 34 1 0 -0.329177 -0.977712 1.330228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338999 0.000000 3 C 2.552121 1.511474 0.000000 4 H 2.745257 2.136520 1.100838 0.000000 5 C 3.779925 2.524962 1.545214 2.162117 0.000000 6 H 3.915559 2.777469 2.193137 2.518942 1.097538 7 H 4.667627 3.482274 2.197696 2.510465 1.094781 8 H 4.143935 2.805600 2.197891 3.087181 1.097509 9 Si 3.574175 2.840597 1.925028 2.459416 2.879009 10 C 4.326971 3.489061 3.122727 4.030161 3.607639 11 H 5.204755 4.499096 4.084553 4.887038 4.600431 12 H 3.856511 3.186899 3.323230 4.278584 3.959623 13 H 4.864515 3.807276 3.346958 4.338747 3.335587 14 C 3.574404 3.545317 3.135272 3.227777 4.497106 15 H 4.596271 4.543053 4.085880 4.232668 5.322752 16 H 3.767947 3.891266 3.361529 3.078561 4.753941 17 H 2.996853 3.271208 3.355624 3.542121 4.811563 18 C 5.253032 4.442514 3.105380 3.262548 3.447770 19 C 5.702312 5.060270 3.654769 3.364760 4.056208 20 C 7.068041 6.385136 4.930467 4.607494 5.070231 21 C 7.931882 7.100589 5.637183 5.538930 5.528620 22 C 7.633401 6.690814 5.309054 5.487036 5.106936 23 C 6.385239 5.437312 4.147433 4.488750 4.099321 24 H 6.456812 5.444367 4.337740 4.911944 4.204539 25 H 8.513396 7.510363 6.176582 6.452131 5.832524 26 H 8.985352 8.152295 6.673629 6.529420 6.480681 27 H 7.594016 7.020456 5.589654 5.080040 5.775448 28 H 5.186358 4.749456 3.454831 2.882445 4.131017 29 C 1.502931 2.521862 3.952265 4.220829 4.997235 30 H 2.162586 3.254216 4.592954 4.868230 5.777640 31 H 2.162491 3.238023 4.587384 4.654436 5.567936 32 H 2.159528 2.672703 4.183934 4.665822 4.963699 33 H 1.091988 2.098693 2.790412 2.595999 4.194498 34 H 2.087352 1.093398 2.209732 3.036106 2.639398 6 7 8 9 10 6 H 0.000000 7 H 1.772224 0.000000 8 H 1.766346 1.768848 0.000000 9 Si 3.864142 3.050453 3.109634 0.000000 10 C 4.609054 3.938569 3.207127 1.893276 0.000000 11 H 5.639011 4.783794 4.214919 2.509406 1.096395 12 H 4.818803 4.535868 3.502857 2.491663 1.096186 13 H 4.316509 3.604471 2.675763 2.525053 1.096175 14 C 5.315105 4.735167 4.852513 1.893445 3.091056 15 H 6.225865 5.449930 5.573235 2.495634 3.288931 16 H 5.457838 4.894594 5.321385 2.517781 4.056680 17 H 5.524565 5.266778 5.086426 2.507872 3.309148 18 C 4.442599 2.958449 3.801509 1.897036 3.106727 19 C 4.857801 3.421725 4.692004 2.879957 4.424389 20 C 5.805151 4.231999 5.674253 4.194429 5.548902 21 C 6.336249 4.608158 5.915361 4.728186 5.679805 22 C 6.032575 4.276700 5.246259 4.211413 4.737518 23 C 5.123854 3.474297 4.163869 2.903238 3.354557 24 H 5.265130 3.754518 3.984232 3.032466 2.820498 25 H 6.750468 5.005087 5.817175 5.058890 5.264074 26 H 7.228260 5.503618 6.865849 5.815249 6.723110 27 H 6.385378 4.937085 6.494246 5.034108 6.526419 28 H 4.793679 3.669224 4.927595 2.993832 4.784405 29 C 4.996125 5.980012 5.177167 4.890533 5.268286 30 H 5.915973 6.715931 5.909372 5.154585 5.413249 31 H 5.382379 6.533088 5.866739 5.728902 6.282340 32 H 4.917002 6.020063 4.936258 5.173867 5.221585 33 H 4.373219 4.909851 4.751051 3.607062 4.724082 34 H 2.788280 3.707977 2.526823 3.432340 3.543260 11 12 13 14 15 11 H 0.000000 12 H 1.768658 0.000000 13 H 1.770139 1.768282 0.000000 14 C 3.297683 3.292028 4.060914 0.000000 15 H 3.119963 3.588042 4.302868 1.096487 0.000000 16 H 4.309505 4.306068 4.940649 1.096609 1.767531 17 H 3.600631 3.135975 4.325150 1.095244 1.772881 18 C 3.330347 4.053957 3.348819 3.076241 3.278232 19 C 4.653826 5.283951 4.716122 3.537214 3.786330 20 C 5.654764 6.495618 5.707687 4.842574 4.930829 21 C 5.645015 6.726758 5.659355 5.618161 5.557199 22 C 4.623964 5.825914 4.591902 5.350925 5.232908 23 C 3.331854 4.437123 3.283870 4.203560 4.170928 24 H 2.693605 3.908488 2.564671 4.450293 4.366068 25 H 5.041450 6.358148 4.978013 6.252575 6.053361 26 H 6.640897 7.782814 6.654316 6.656396 6.547609 27 H 6.656506 7.425816 6.728414 5.464696 5.583505 28 H 5.118185 5.481846 5.209586 3.249295 3.684372 29 C 6.101688 4.540701 5.785023 4.739379 5.656164 30 H 6.096551 4.599412 6.073874 4.662250 5.446900 31 H 7.138081 5.606973 6.768156 5.516951 6.476719 32 H 6.101516 4.403721 5.579640 5.327049 6.202237 33 H 5.491521 4.401902 5.383540 3.187296 4.231710 34 H 4.603653 3.095462 3.629041 4.370927 5.274444 16 17 18 19 20 16 H 0.000000 17 H 1.770680 0.000000 18 C 3.289796 4.039558 0.000000 19 C 3.292423 4.565320 1.408695 0.000000 20 C 4.549190 5.901776 2.447771 1.395083 0.000000 21 C 5.544873 6.679061 2.831313 2.417244 1.396586 22 C 5.552278 6.346119 2.446641 2.782536 2.412802 23 C 4.574962 5.124031 1.406526 2.403158 2.784201 24 H 5.042162 5.229264 2.163138 3.396629 3.871571 25 H 6.543204 7.212208 3.426342 3.869856 3.400156 26 H 6.530958 7.728574 3.918395 3.403555 2.158346 27 H 4.975511 6.505489 3.428056 2.155010 1.087336 28 H 2.707334 4.200026 2.167408 1.088924 2.140674 29 C 5.008590 3.923660 6.665395 7.184710 8.558423 30 H 4.989387 3.687661 6.986233 7.534902 8.926853 31 H 5.609037 4.738009 7.408202 7.776624 9.120620 32 H 5.744460 4.546861 6.969266 7.639816 8.999076 33 H 3.094680 2.679140 5.122270 5.339175 6.688592 34 H 4.864670 4.046754 5.012000 5.799819 7.075968 21 22 23 24 25 21 C 0.000000 22 C 1.395111 0.000000 23 C 2.418410 1.396906 0.000000 24 H 3.394712 2.143135 1.087553 0.000000 25 H 2.156099 1.087338 2.155846 2.461046 0.000000 26 H 1.087082 2.157528 3.405053 4.290901 2.487129 27 H 2.157378 3.399890 3.871522 4.958907 4.301163 28 H 3.394092 3.871236 3.398284 4.310349 4.958572 29 C 9.393752 9.023416 7.728743 7.682655 9.858753 30 H 9.758617 9.362826 8.043019 7.963427 10.190732 31 H 10.045683 9.783930 8.540044 8.575140 10.659732 32 H 9.714899 9.218090 7.893508 7.718524 9.974389 33 H 7.688751 7.556497 6.387592 6.616060 8.510577 34 H 7.639413 7.077184 5.798953 5.626684 7.788154 26 27 28 29 30 26 H 0.000000 27 H 2.487741 0.000000 28 H 4.289384 2.458143 0.000000 29 C 10.455908 9.090153 6.669784 0.000000 30 H 10.831185 9.468223 7.016499 1.098986 0.000000 31 H 11.083845 9.554392 7.155964 1.098960 1.760382 32 H 10.780936 9.611765 7.247396 1.095663 1.773970 33 H 8.717853 7.099143 4.661823 2.210797 2.584117 34 H 8.682443 7.786631 5.629833 2.724867 3.504658 31 32 33 34 31 H 0.000000 32 H 1.774165 0.000000 33 H 2.580356 3.110928 0.000000 34 H 3.484998 2.413368 3.058736 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2494273 0.3003439 0.2988407 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 968.1515885478 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003585 0.000098 0.002478 Rot= 1.000000 -0.000168 -0.000265 -0.000188 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942328205 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001683749 -0.001612464 -0.001644549 2 6 -0.000564699 0.000738685 0.001592266 3 6 -0.000217126 -0.000948784 -0.000256245 4 1 -0.000016800 0.000057850 0.000195344 5 6 0.000655806 0.000775599 -0.001815620 6 1 0.000067976 -0.000124220 0.000036105 7 1 -0.000018940 0.000083869 -0.000051879 8 1 -0.000094301 0.000343265 -0.000165312 9 14 -0.000665475 -0.000365739 0.001006772 10 6 -0.000008143 0.000224662 0.000197815 11 1 -0.000099016 -0.000054237 0.000047570 12 1 -0.000006419 -0.000002238 -0.000015818 13 1 0.000016913 -0.000010311 -0.000009309 14 6 0.000040832 -0.000087099 -0.000103599 15 1 0.000039080 -0.000043795 0.000026702 16 1 -0.000013711 0.000053144 -0.000016802 17 1 0.000017845 -0.000035622 -0.000035392 18 6 0.000006712 0.000062996 -0.000015889 19 6 -0.000000995 -0.000016988 0.000040333 20 6 0.000007807 0.000003276 -0.000002761 21 6 0.000000643 0.000006949 0.000001249 22 6 -0.000004750 -0.000005955 -0.000004936 23 6 0.000014201 -0.000014644 0.000011380 24 1 -0.000001616 -0.000000395 0.000007904 25 1 -0.000002414 -0.000001391 0.000002413 26 1 -0.000004958 0.000006635 0.000002528 27 1 -0.000003529 0.000009373 0.000006807 28 1 0.000016121 0.000022481 -0.000000571 29 6 -0.000184693 0.000216024 0.000215403 30 1 -0.000054050 -0.000063595 -0.000048142 31 1 0.000070962 0.000010810 0.000060039 32 1 0.000000205 0.000029142 -0.000021513 33 1 -0.000042666 0.000065231 0.000122503 34 1 -0.000634551 0.000677486 0.000635203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815620 RMS 0.000445836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670804 RMS 0.000282870 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 66 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00042 0.00140 0.00154 0.00187 0.00251 Eigenvalues --- 0.00313 0.01114 0.01210 0.01985 0.02016 Eigenvalues --- 0.02062 0.02143 0.02188 0.02389 0.02437 Eigenvalues --- 0.02522 0.02641 0.02740 0.02747 0.03119 Eigenvalues --- 0.03142 0.03514 0.03844 0.03934 0.04391 Eigenvalues --- 0.04746 0.04897 0.05039 0.05284 0.05364 Eigenvalues --- 0.06966 0.07081 0.08356 0.08731 0.11336 Eigenvalues --- 0.11676 0.11896 0.12075 0.12213 0.12757 Eigenvalues --- 0.13055 0.13204 0.13345 0.13893 0.14052 Eigenvalues --- 0.14437 0.14609 0.14956 0.15225 0.15829 Eigenvalues --- 0.15911 0.16014 0.16134 0.16341 0.16662 Eigenvalues --- 0.16838 0.17104 0.18554 0.18725 0.19280 Eigenvalues --- 0.19620 0.19826 0.21447 0.21977 0.22294 Eigenvalues --- 0.27883 0.30520 0.31599 0.32572 0.33394 Eigenvalues --- 0.33660 0.33712 0.33813 0.33912 0.33947 Eigenvalues --- 0.33999 0.34058 0.34141 0.34191 0.34351 Eigenvalues --- 0.34550 0.34656 0.35082 0.35135 0.35148 Eigenvalues --- 0.35289 0.35349 0.35585 0.36512 0.41491 Eigenvalues --- 0.41906 0.46384 0.47040 0.50848 0.67030 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.29958141D-04 EMin= 4.24646432D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02489064 RMS(Int)= 0.00045889 Iteration 2 RMS(Cart)= 0.00058288 RMS(Int)= 0.00004407 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004407 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53034 -0.00022 0.00000 -0.00033 -0.00033 2.53001 R2 2.84013 -0.00001 0.00000 -0.00022 -0.00022 2.83991 R3 2.06356 0.00000 0.00000 0.00012 0.00012 2.06368 R4 2.85627 -0.00076 0.00000 -0.00282 -0.00282 2.85346 R5 2.06622 -0.00004 0.00000 0.00010 0.00010 2.06632 R6 2.08028 -0.00010 0.00000 -0.00026 -0.00026 2.08002 R7 2.92003 -0.00151 0.00000 -0.00061 -0.00061 2.91942 R8 3.63778 0.00076 0.00000 0.00081 0.00081 3.63858 R9 2.07405 0.00007 0.00000 -0.00008 -0.00008 2.07396 R10 2.06884 -0.00004 0.00000 0.00013 0.00013 2.06897 R11 2.07399 -0.00017 0.00000 0.00005 0.00005 2.07404 R12 3.57777 0.00014 0.00000 0.00022 0.00022 3.57800 R13 3.57809 -0.00006 0.00000 -0.00047 -0.00047 3.57763 R14 3.58488 0.00006 0.00000 -0.00040 -0.00040 3.58448 R15 2.07189 0.00003 0.00000 0.00004 0.00004 2.07193 R16 2.07149 0.00001 0.00000 0.00004 0.00004 2.07153 R17 2.07147 0.00000 0.00000 0.00008 0.00008 2.07155 R18 2.07206 -0.00002 0.00000 -0.00012 -0.00012 2.07194 R19 2.07229 0.00002 0.00000 -0.00001 -0.00001 2.07228 R20 2.06971 0.00001 0.00000 0.00023 0.00023 2.06994 R21 2.66205 0.00002 0.00000 -0.00013 -0.00013 2.66192 R22 2.65795 0.00002 0.00000 0.00013 0.00013 2.65808 R23 2.63632 0.00000 0.00000 0.00004 0.00004 2.63636 R24 2.05777 0.00001 0.00000 -0.00005 -0.00005 2.05772 R25 2.63917 -0.00001 0.00000 -0.00001 -0.00001 2.63916 R26 2.05477 0.00000 0.00000 -0.00002 -0.00002 2.05475 R27 2.63638 0.00000 0.00000 0.00005 0.00005 2.63643 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63977 0.00000 0.00000 -0.00011 -0.00011 2.63965 R30 2.05477 0.00000 0.00000 0.00002 0.00002 2.05479 R31 2.05518 0.00000 0.00000 -0.00002 -0.00002 2.05516 R32 2.07678 -0.00002 0.00000 -0.00009 -0.00009 2.07670 R33 2.07673 -0.00004 0.00000 -0.00012 -0.00012 2.07662 R34 2.07050 -0.00003 0.00000 -0.00008 -0.00008 2.07042 A1 2.18151 0.00005 0.00000 0.00126 0.00125 2.18277 A2 2.07749 -0.00008 0.00000 -0.00161 -0.00161 2.07588 A3 2.02373 0.00003 0.00000 0.00044 0.00043 2.02417 A4 2.21653 -0.00025 0.00000 -0.00260 -0.00283 2.21370 A5 2.05714 0.00008 0.00000 0.00051 0.00028 2.05742 A6 2.00912 0.00018 0.00000 0.00104 0.00081 2.00993 A7 1.89761 0.00014 0.00000 -0.00035 -0.00069 1.89692 A8 1.94403 -0.00020 0.00000 -0.00696 -0.00703 1.93700 A9 1.93608 -0.00007 0.00000 0.00300 0.00298 1.93905 A10 1.89236 -0.00056 0.00000 -0.02500 -0.02508 1.86727 A11 1.84096 0.00030 0.00000 0.02668 0.02671 1.86767 A12 1.94874 0.00040 0.00000 0.00353 0.00358 1.95232 A13 1.93796 0.00031 0.00000 0.00039 0.00039 1.93835 A14 1.94720 -0.00007 0.00000 -0.00031 -0.00031 1.94689 A15 1.94459 -0.00054 0.00000 -0.00031 -0.00031 1.94429 A16 1.88278 -0.00004 0.00000 0.00051 0.00051 1.88329 A17 1.87033 0.00012 0.00000 -0.00003 -0.00003 1.87030 A18 1.87760 0.00025 0.00000 -0.00024 -0.00024 1.87736 A19 1.91521 0.00027 0.00000 0.00017 0.00017 1.91539 A20 1.92655 -0.00026 0.00000 -0.00653 -0.00653 1.92003 A21 1.89677 0.00001 0.00000 0.00249 0.00249 1.89927 A22 1.90991 0.00001 0.00000 0.00142 0.00141 1.91132 A23 1.92160 -0.00011 0.00000 -0.00055 -0.00056 1.92104 A24 1.89367 0.00008 0.00000 0.00301 0.00301 1.89668 A25 1.94319 0.00018 0.00000 0.00005 0.00005 1.94325 A26 1.92053 -0.00004 0.00000 0.00057 0.00057 1.92110 A27 1.96386 -0.00005 0.00000 0.00006 0.00006 1.96391 A28 1.87694 -0.00006 0.00000 -0.00024 -0.00024 1.87671 A29 1.87924 -0.00005 0.00000 -0.00011 -0.00011 1.87913 A30 1.87664 0.00002 0.00000 -0.00037 -0.00037 1.87627 A31 1.92515 -0.00008 0.00000 0.00283 0.00283 1.92798 A32 1.95370 0.00009 0.00000 -0.00044 -0.00044 1.95326 A33 1.94206 -0.00003 0.00000 -0.00255 -0.00255 1.93951 A34 1.87457 -0.00001 0.00000 0.00029 0.00028 1.87485 A35 1.88454 0.00006 0.00000 0.00086 0.00086 1.88540 A36 1.88098 -0.00003 0.00000 -0.00092 -0.00092 1.88005 A37 2.10276 0.00004 0.00000 0.00037 0.00037 2.10313 A38 2.13458 -0.00001 0.00000 -0.00035 -0.00035 2.13423 A39 2.04583 -0.00003 0.00000 -0.00003 -0.00003 2.04580 A40 2.12273 0.00002 0.00000 0.00000 0.00000 2.12273 A41 2.09196 0.00001 0.00000 0.00010 0.00010 2.09206 A42 2.06849 -0.00003 0.00000 -0.00009 -0.00009 2.06840 A43 2.09380 0.00000 0.00000 0.00003 0.00003 2.09384 A44 2.09386 0.00000 0.00000 -0.00007 -0.00007 2.09379 A45 2.09552 0.00000 0.00000 0.00003 0.00003 2.09556 A46 2.08743 0.00000 0.00000 -0.00003 -0.00003 2.08740 A47 2.09746 0.00000 0.00000 0.00011 0.00011 2.09757 A48 2.09830 0.00000 0.00000 -0.00009 -0.00009 2.09821 A49 2.09504 0.00001 0.00000 -0.00002 -0.00002 2.09503 A50 2.09560 0.00000 0.00000 -0.00008 -0.00008 2.09552 A51 2.09254 0.00000 0.00000 0.00010 0.00010 2.09264 A52 2.12153 0.00001 0.00000 0.00004 0.00004 2.12157 A53 2.09003 0.00000 0.00000 0.00000 0.00000 2.09003 A54 2.07163 -0.00001 0.00000 -0.00004 -0.00004 2.07158 A55 1.94588 0.00016 0.00000 0.00003 0.00003 1.94591 A56 1.94578 -0.00015 0.00000 0.00001 0.00001 1.94579 A57 1.94514 0.00002 0.00000 0.00009 0.00009 1.94523 A58 1.85767 0.00000 0.00000 0.00012 0.00012 1.85778 A59 1.88257 -0.00007 0.00000 -0.00027 -0.00027 1.88230 A60 1.88290 0.00003 0.00000 0.00002 0.00002 1.88292 D1 -3.12761 -0.00006 0.00000 0.02488 0.02487 -3.10274 D2 -0.01773 0.00037 0.00000 -0.01720 -0.01719 -0.03492 D3 0.04744 -0.00022 0.00000 0.02194 0.02194 0.06938 D4 -3.12586 0.00021 0.00000 -0.02014 -0.02013 3.13720 D5 2.13193 -0.00007 0.00000 -0.00057 -0.00057 2.13137 D6 -2.07778 -0.00006 0.00000 -0.00039 -0.00039 -2.07817 D7 0.02725 -0.00011 0.00000 -0.00030 -0.00030 0.02696 D8 -1.04220 0.00009 0.00000 0.00225 0.00225 -1.03994 D9 1.03127 0.00010 0.00000 0.00243 0.00243 1.03371 D10 3.13631 0.00005 0.00000 0.00252 0.00252 3.13883 D11 -0.61087 0.00094 0.00000 0.00000 0.00000 -0.61087 D12 -2.69505 0.00167 0.00000 0.03536 0.03537 -2.65968 D13 1.40591 0.00135 0.00000 0.03368 0.03369 1.43961 D14 2.56168 0.00053 0.00000 0.04109 0.04108 2.60276 D15 0.47750 0.00125 0.00000 0.07645 0.07645 0.55395 D16 -1.70472 0.00093 0.00000 0.07477 0.07477 -1.62995 D17 1.01657 -0.00016 0.00000 -0.00520 -0.00513 1.01144 D18 3.11749 -0.00005 0.00000 -0.00450 -0.00443 3.11306 D19 -1.06683 -0.00016 0.00000 -0.00523 -0.00515 -1.07199 D20 -1.07072 0.00015 0.00000 0.01544 0.01535 -1.05538 D21 1.03020 0.00025 0.00000 0.01614 0.01604 1.04624 D22 3.12906 0.00015 0.00000 0.01542 0.01532 -3.13881 D23 -3.09148 -0.00010 0.00000 -0.00387 -0.00384 -3.09532 D24 -0.99056 0.00000 0.00000 -0.00317 -0.00314 -0.99370 D25 1.10831 -0.00010 0.00000 -0.00389 -0.00387 1.10444 D26 1.02047 -0.00011 0.00000 -0.01471 -0.01474 1.00573 D27 -1.08586 -0.00013 0.00000 -0.01242 -0.01246 -1.09833 D28 3.12255 -0.00009 0.00000 -0.01375 -0.01378 3.10877 D29 3.07214 0.00019 0.00000 0.00177 0.00178 3.07393 D30 0.96581 0.00017 0.00000 0.00405 0.00407 0.96987 D31 -1.10896 0.00022 0.00000 0.00272 0.00274 -1.10622 D32 -1.15910 -0.00010 0.00000 -0.01047 -0.01045 -1.16956 D33 3.01775 -0.00012 0.00000 -0.00819 -0.00817 3.00958 D34 0.94298 -0.00007 0.00000 -0.00951 -0.00950 0.93349 D35 -3.14078 0.00009 0.00000 -0.00157 -0.00157 3.14084 D36 -1.06146 0.00010 0.00000 -0.00146 -0.00146 -1.06292 D37 1.03085 0.00006 0.00000 -0.00150 -0.00150 1.02935 D38 -1.02440 -0.00006 0.00000 -0.00862 -0.00862 -1.03303 D39 1.05491 -0.00004 0.00000 -0.00851 -0.00851 1.04640 D40 -3.13597 -0.00008 0.00000 -0.00855 -0.00855 3.13866 D41 1.05545 -0.00002 0.00000 -0.00440 -0.00440 1.05105 D42 3.13477 0.00000 0.00000 -0.00429 -0.00429 3.13048 D43 -1.05611 -0.00004 0.00000 -0.00433 -0.00433 -1.06044 D44 -3.13397 0.00009 0.00000 -0.01790 -0.01790 3.13131 D45 -1.04781 0.00008 0.00000 -0.01593 -0.01592 -1.06374 D46 1.05809 0.00008 0.00000 -0.01919 -0.01919 1.03890 D47 1.03971 -0.00008 0.00000 -0.01490 -0.01490 1.02482 D48 3.12587 -0.00009 0.00000 -0.01292 -0.01292 3.11295 D49 -1.05141 -0.00009 0.00000 -0.01619 -0.01619 -1.06760 D50 -1.05732 0.00000 0.00000 -0.01687 -0.01688 -1.07419 D51 1.02884 -0.00001 0.00000 -0.01490 -0.01490 1.01394 D52 3.13475 -0.00001 0.00000 -0.01817 -0.01817 3.11658 D53 1.13668 -0.00017 0.00000 0.01053 0.01053 1.14721 D54 -1.99914 -0.00017 0.00000 0.01234 0.01234 -1.98680 D55 -3.04837 0.00010 0.00000 0.01195 0.01195 -3.03642 D56 0.09899 0.00010 0.00000 0.01376 0.01376 0.11275 D57 -0.95863 0.00009 0.00000 0.01520 0.01519 -0.94344 D58 2.18873 0.00009 0.00000 0.01700 0.01700 2.20573 D59 -3.13553 0.00000 0.00000 0.00162 0.00162 -3.13391 D60 0.00819 0.00001 0.00000 0.00187 0.00187 0.01005 D61 0.00058 0.00000 0.00000 -0.00009 -0.00009 0.00048 D62 -3.13889 0.00000 0.00000 0.00015 0.00015 -3.13874 D63 3.13732 0.00000 0.00000 -0.00176 -0.00176 3.13556 D64 -0.00661 0.00000 0.00000 -0.00171 -0.00171 -0.00832 D65 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 D66 3.14057 0.00000 0.00000 0.00004 0.00004 3.14061 D67 -0.00161 0.00000 0.00000 0.00011 0.00011 -0.00150 D68 -3.14155 0.00000 0.00000 0.00024 0.00024 -3.14131 D69 3.13788 0.00000 0.00000 -0.00013 -0.00013 3.13775 D70 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D71 0.00075 0.00000 0.00000 -0.00001 -0.00001 0.00074 D72 -3.14037 0.00000 0.00000 -0.00006 -0.00006 -3.14043 D73 3.14069 0.00000 0.00000 -0.00015 -0.00015 3.14054 D74 -0.00043 0.00000 0.00000 -0.00019 -0.00019 -0.00062 D75 0.00111 0.00000 0.00000 -0.00009 -0.00009 0.00101 D76 -3.14051 0.00000 0.00000 -0.00015 -0.00015 -3.14066 D77 -3.14096 0.00000 0.00000 -0.00005 -0.00005 -3.14101 D78 0.00061 0.00000 0.00000 -0.00010 -0.00010 0.00050 D79 -0.00218 0.00000 0.00000 0.00011 0.00011 -0.00207 D80 -3.14146 0.00000 0.00000 0.00006 0.00006 -3.14140 D81 3.13943 0.00000 0.00000 0.00017 0.00017 3.13960 D82 0.00016 0.00000 0.00000 0.00011 0.00011 0.00027 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.097592 0.001800 NO RMS Displacement 0.024776 0.001200 NO Predicted change in Energy=-1.690637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079560 0.653365 0.064084 2 6 0 0.290831 -0.110234 1.099545 3 6 0 1.487543 0.099028 1.996284 4 1 0 2.312034 0.509967 1.393885 5 6 0 1.981439 -1.242613 2.581740 6 1 0 2.241180 -1.949484 1.783392 7 1 0 2.866897 -1.105169 3.210843 8 1 0 1.208315 -1.719568 3.197675 9 14 0 1.102960 1.385275 3.376519 10 6 0 -0.388708 0.808916 4.390265 11 1 0 -0.630524 1.523486 5.185904 12 1 0 -1.270871 0.721889 3.745377 13 1 0 -0.225425 -0.168394 4.859192 14 6 0 0.728370 3.072421 2.603589 15 1 0 0.497947 3.808446 3.382892 16 1 0 1.579593 3.457660 2.029520 17 1 0 -0.131196 3.014662 1.927101 18 6 0 2.624616 1.554686 4.496258 19 6 0 3.825943 2.091676 3.993587 20 6 0 4.961747 2.218551 4.793690 21 6 0 4.923949 1.809766 6.128569 22 6 0 3.746608 1.275160 6.652466 23 6 0 2.614879 1.149966 5.843335 24 1 0 1.708730 0.730498 6.274256 25 1 0 3.708486 0.955278 7.690995 26 1 0 5.806617 1.908046 6.755451 27 1 0 5.875032 2.637155 4.377802 28 1 0 3.880784 2.421247 2.957213 29 6 0 -1.307438 0.434590 -0.774312 30 1 0 -1.964185 1.315640 -0.764081 31 1 0 -1.048949 0.251504 -1.826567 32 1 0 -1.889325 -0.422147 -0.416831 33 1 0 0.557657 1.490016 -0.230099 34 1 0 -0.362102 -0.940655 1.381872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338825 0.000000 3 C 2.548823 1.509984 0.000000 4 H 2.740192 2.134607 1.100701 0.000000 5 C 3.765772 2.517407 1.544893 2.142856 0.000000 6 H 3.888017 2.766649 2.193102 2.491111 1.097493 7 H 4.655764 3.476146 2.197240 2.493566 1.094850 8 H 4.136281 2.798907 2.197407 3.072894 1.097534 9 Si 3.592530 2.842660 1.925456 2.481706 2.882567 10 C 4.340000 3.483597 3.123363 4.044957 3.618996 11 H 5.224338 4.496251 4.085213 4.905638 4.610350 12 H 3.869862 3.183044 3.325075 4.290878 3.973769 13 H 4.867198 3.795372 3.346941 4.348244 3.348280 14 C 3.599120 3.547236 3.128294 3.246159 4.493348 15 H 4.615466 4.540113 4.081881 4.257584 5.325015 16 H 3.805233 3.905846 3.360057 3.103127 4.749631 17 H 3.008192 3.260051 3.335569 3.539377 4.797517 18 C 5.269640 4.444791 3.108334 3.288444 3.450208 19 C 5.723870 5.071578 3.664421 3.398849 4.063618 20 C 7.087577 6.394326 4.938416 4.636692 5.074900 21 C 7.946719 7.102343 5.640150 5.561368 5.527692 22 C 7.644145 6.685555 5.307230 5.504198 5.101549 23 C 6.395808 5.430732 4.144292 4.505433 4.094347 24 H 6.462984 5.430921 4.329979 4.922462 4.195499 25 H 8.521163 7.500860 6.172154 6.465445 5.823908 26 H 8.999761 8.153933 6.676572 6.550811 6.479082 27 H 7.615822 7.034089 5.600337 5.111130 5.782603 28 H 5.213437 4.769391 3.470401 2.925400 4.143955 29 C 1.502816 2.522427 3.949775 4.219874 4.989269 30 H 2.162470 3.254430 4.584123 4.857157 5.771232 31 H 2.162353 3.238518 4.590341 4.662008 5.554171 32 H 2.159457 2.673905 4.183059 4.668934 4.964616 33 H 1.092050 2.097606 2.785017 2.583730 4.171434 34 H 2.087414 1.093449 2.208989 3.042278 2.650103 6 7 8 9 10 6 H 0.000000 7 H 1.772570 0.000000 8 H 1.766314 1.768771 0.000000 9 Si 3.867068 3.056343 3.111773 0.000000 10 C 4.617452 3.956479 3.219625 1.893395 0.000000 11 H 5.646706 4.800276 4.225137 2.509571 1.096416 12 H 4.829091 4.554667 3.522365 2.492230 1.096205 13 H 4.326311 3.627266 2.687450 2.525235 1.096216 14 C 5.308563 4.732263 4.852467 1.893198 3.092495 15 H 6.225031 5.457576 5.576545 2.497566 3.286052 16 H 5.453025 4.885907 5.320350 2.517214 4.057483 17 H 5.503777 5.254480 5.081494 2.505765 3.316445 18 C 4.448131 2.964089 3.796441 1.896826 3.106048 19 C 4.871079 3.428160 4.691592 2.880002 4.423360 20 C 5.816863 4.235672 5.669593 4.194396 5.547720 21 C 6.341118 4.608843 5.903581 4.727994 5.678709 22 C 6.030963 4.276053 5.229426 4.211036 4.736642 23 C 5.121462 3.475509 4.148754 2.902835 3.353993 24 H 5.256773 3.754401 3.964667 3.031925 2.820429 25 H 6.744658 5.002548 5.796169 5.058494 5.263387 26 H 7.232859 5.503241 6.852863 5.815054 6.721923 27 H 6.401024 4.941220 6.492455 5.034127 6.525110 28 H 4.813465 3.678030 4.934192 2.994221 4.783494 29 C 4.981802 5.973055 5.171662 4.893181 5.258996 30 H 5.902181 6.708180 5.913776 5.153329 5.413517 31 H 5.357341 6.523030 5.850075 5.743541 6.276594 32 H 4.922887 6.020647 4.933896 5.158493 5.184162 33 H 4.326495 4.889546 4.740719 3.649112 4.765214 34 H 2.820644 3.714652 2.523897 3.396318 3.480249 11 12 13 14 15 11 H 0.000000 12 H 1.768536 0.000000 13 H 1.770115 1.768091 0.000000 14 C 3.303656 3.290234 4.062062 0.000000 15 H 3.121753 3.575883 4.303253 1.096422 0.000000 16 H 4.311427 4.307406 4.940992 1.096606 1.767660 17 H 3.618388 3.140349 4.328728 1.095366 1.773483 18 C 3.327540 4.053664 3.350144 3.079198 3.292679 19 C 4.648071 5.283507 4.719193 3.533965 3.794180 20 C 5.648933 6.494958 5.710390 4.842221 4.944049 21 C 5.641166 6.725986 5.660432 5.623403 5.578796 22 C 4.622960 5.825150 4.590940 5.360346 5.259415 23 C 3.332323 4.436636 3.282368 4.213158 4.195557 24 H 2.699158 3.908111 2.559565 4.463127 4.393147 25 H 5.042356 6.357387 4.975681 6.264589 6.083410 26 H 6.636879 7.781925 6.655294 6.662005 6.570210 27 H 6.649477 7.425102 6.731896 5.461265 5.592389 28 H 5.111257 5.481658 5.213897 3.238331 3.680912 29 C 6.096563 4.528959 5.768077 4.744774 5.650191 30 H 6.101161 4.600916 6.070159 4.655892 5.428955 31 H 7.139172 5.596166 6.749362 5.544612 6.494859 32 H 6.063061 4.360651 5.537993 5.309168 6.167242 33 H 5.544906 4.442740 5.409660 3.250067 4.293295 34 H 4.540342 3.029203 3.564663 4.334340 5.224722 16 17 18 19 20 16 H 0.000000 17 H 1.770179 0.000000 18 C 3.286058 4.040618 0.000000 19 C 3.281701 4.558642 1.408625 0.000000 20 C 4.540374 5.898236 2.447726 1.395103 0.000000 21 C 5.540982 6.682710 2.831332 2.417280 1.396581 22 C 5.552557 6.355494 2.446678 2.782559 2.412799 23 C 4.576293 5.133704 1.406596 2.403136 2.784137 24 H 5.046967 5.244091 2.163195 3.396594 3.871498 25 H 6.545716 7.225420 3.426428 3.869887 3.400133 26 H 6.527133 7.732735 3.918412 3.403628 2.158408 27 H 4.963714 6.497940 3.427969 2.154978 1.087328 28 H 2.688912 4.184406 2.167382 1.088896 2.140611 29 C 5.033426 3.916369 6.670425 7.199333 8.572505 30 H 4.995079 3.672735 6.984654 7.534137 8.925950 31 H 5.661986 4.750509 7.427751 7.811850 9.155629 32 H 5.750733 4.516269 6.958590 7.644304 9.003333 33 H 3.165731 2.729940 5.158968 5.374311 6.720508 34 H 4.851268 3.999391 4.984638 5.792738 7.068554 21 22 23 24 25 21 C 0.000000 22 C 1.395136 0.000000 23 C 2.418367 1.396845 0.000000 24 H 3.394654 2.143045 1.087544 0.000000 25 H 2.156079 1.087346 2.155858 2.461036 0.000000 26 H 1.087080 2.157497 3.404972 4.290786 2.487000 27 H 2.157387 3.399900 3.871449 4.958825 4.301149 28 H 3.394055 3.871229 3.398290 4.310363 4.958573 29 C 9.400589 9.022581 7.725904 7.672493 9.853529 30 H 9.757007 9.360553 8.040723 7.960583 10.188099 31 H 10.069156 9.794858 8.547414 8.570739 10.663606 32 H 9.707956 9.198888 7.870774 7.684090 9.948348 33 H 7.720066 7.588496 6.421402 6.648945 8.541511 34 H 7.618287 7.040632 5.756541 5.569248 7.743984 26 27 28 29 30 26 H 0.000000 27 H 2.487869 0.000000 28 H 4.289385 2.457990 0.000000 29 C 10.463182 9.109525 6.692438 0.000000 30 H 10.829573 9.467770 7.016698 1.098941 0.000000 31 H 11.108283 9.598283 7.203791 1.098898 1.760375 32 H 10.774922 9.624608 7.263829 1.095620 1.773722 33 H 8.747814 7.129036 4.697800 2.211034 2.583646 34 H 8.662768 7.789619 5.637922 2.726552 3.501806 31 32 33 34 31 H 0.000000 32 H 1.774090 0.000000 33 H 2.581435 3.111102 0.000000 34 H 3.491001 2.415904 3.058197 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2513366 0.2998603 0.2984092 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8929545308 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005394 0.002771 -0.001926 Rot= 1.000000 -0.000397 0.000229 -0.000452 Ang= -0.07 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942497670 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001736064 -0.001672420 -0.001932879 2 6 -0.002761016 0.003236870 0.003078696 3 6 0.002077665 -0.004483756 -0.001780396 4 1 -0.000957021 0.002881764 0.000630128 5 6 0.000009912 -0.000019483 -0.000035476 6 1 0.000008909 0.000019962 -0.000006658 7 1 0.000002040 0.000024372 0.000003251 8 1 0.000001355 -0.000006905 0.000009179 9 14 -0.000000005 0.000017278 -0.000044530 10 6 -0.000036324 0.000002785 0.000010179 11 1 0.000004954 -0.000021893 -0.000011366 12 1 0.000004465 0.000003399 0.000003841 13 1 0.000013820 -0.000002592 -0.000012497 14 6 -0.000022117 -0.000018264 -0.000003154 15 1 -0.000011639 0.000003608 0.000012341 16 1 0.000007561 -0.000000338 0.000018114 17 1 -0.000000702 0.000015344 0.000022230 18 6 -0.000008268 -0.000012881 0.000020281 19 6 0.000041851 0.000037417 0.000000796 20 6 -0.000011160 0.000004401 0.000016159 21 6 -0.000016462 -0.000009679 -0.000004127 22 6 0.000032371 0.000005149 0.000010074 23 6 -0.000025106 -0.000014041 -0.000028842 24 1 -0.000011513 0.000000045 0.000007463 25 1 -0.000015940 0.000006585 -0.000005011 26 1 0.000000223 0.000011511 -0.000004473 27 1 0.000000164 0.000006581 0.000006169 28 1 -0.000010277 0.000000279 0.000003244 29 6 -0.000034991 -0.000027830 0.000009430 30 1 0.000009710 -0.000004592 -0.000008048 31 1 0.000007938 0.000009574 -0.000011188 32 1 -0.000000075 -0.000012230 -0.000004241 33 1 0.000011428 0.000010343 0.000019457 34 1 -0.000047815 0.000009638 0.000011853 ------------------------------------------------------------------- Cartesian Forces: Max 0.004483756 RMS 0.000853815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418635 RMS 0.000291234 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 66 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.69D-04 DEPred=-1.69D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 7.2748D-01 4.6843D-01 Trust test= 1.00D+00 RLast= 1.56D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00141 0.00154 0.00187 0.00251 Eigenvalues --- 0.00313 0.01118 0.01211 0.01979 0.02015 Eigenvalues --- 0.02062 0.02143 0.02188 0.02388 0.02438 Eigenvalues --- 0.02522 0.02642 0.02741 0.02753 0.03118 Eigenvalues --- 0.03147 0.03520 0.03823 0.03936 0.04381 Eigenvalues --- 0.04738 0.04894 0.05040 0.05284 0.05364 Eigenvalues --- 0.06967 0.07081 0.08359 0.08736 0.11336 Eigenvalues --- 0.11686 0.11890 0.12074 0.12212 0.12758 Eigenvalues --- 0.13056 0.13207 0.13363 0.13890 0.14053 Eigenvalues --- 0.14431 0.14600 0.14953 0.15229 0.15828 Eigenvalues --- 0.15912 0.16014 0.16135 0.16336 0.16674 Eigenvalues --- 0.16827 0.17119 0.18559 0.18724 0.19277 Eigenvalues --- 0.19615 0.19830 0.21447 0.21978 0.22295 Eigenvalues --- 0.27871 0.30493 0.31599 0.32561 0.33393 Eigenvalues --- 0.33660 0.33712 0.33813 0.33913 0.33947 Eigenvalues --- 0.34000 0.34061 0.34141 0.34194 0.34351 Eigenvalues --- 0.34550 0.34656 0.35083 0.35135 0.35148 Eigenvalues --- 0.35289 0.35349 0.35587 0.36512 0.41491 Eigenvalues --- 0.41906 0.46385 0.47040 0.50848 0.67037 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.65998973D-07 EMin= 4.25034511D-04 Quartic linear search produced a step of 0.02221. Iteration 1 RMS(Cart)= 0.00441932 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53001 0.00004 -0.00001 0.00012 0.00011 2.53012 R2 2.83991 0.00003 0.00000 0.00012 0.00011 2.84002 R3 2.06368 0.00001 0.00000 0.00004 0.00004 2.06371 R4 2.85346 -0.00004 -0.00006 -0.00018 -0.00024 2.85321 R5 2.06632 0.00003 0.00000 0.00008 0.00008 2.06640 R6 2.08002 0.00001 -0.00001 0.00005 0.00004 2.08006 R7 2.91942 -0.00002 -0.00001 0.00009 0.00008 2.91951 R8 3.63858 0.00002 0.00002 0.00003 0.00004 3.63863 R9 2.07396 -0.00001 0.00000 -0.00004 -0.00004 2.07392 R10 2.06897 0.00000 0.00000 0.00000 0.00001 2.06897 R11 2.07404 0.00001 0.00000 0.00004 0.00005 2.07408 R12 3.57800 0.00001 0.00000 0.00009 0.00010 3.57810 R13 3.57763 -0.00001 -0.00001 -0.00012 -0.00013 3.57749 R14 3.58448 0.00001 -0.00001 0.00007 0.00006 3.58454 R15 2.07193 -0.00002 0.00000 -0.00007 -0.00007 2.07186 R16 2.07153 -0.00001 0.00000 -0.00003 -0.00003 2.07150 R17 2.07155 0.00000 0.00000 0.00000 0.00000 2.07154 R18 2.07194 0.00001 0.00000 0.00005 0.00005 2.07199 R19 2.07228 0.00000 0.00000 -0.00002 -0.00002 2.07226 R20 2.06994 -0.00002 0.00001 -0.00004 -0.00004 2.06990 R21 2.66192 0.00004 0.00000 0.00009 0.00009 2.66200 R22 2.65808 -0.00002 0.00000 -0.00003 -0.00002 2.65806 R23 2.63636 -0.00001 0.00000 -0.00003 -0.00003 2.63634 R24 2.05772 0.00000 0.00000 -0.00004 -0.00004 2.05768 R25 2.63916 -0.00001 0.00000 -0.00003 -0.00003 2.63913 R26 2.05475 0.00000 0.00000 0.00001 0.00001 2.05476 R27 2.63643 0.00000 0.00000 -0.00004 -0.00003 2.63639 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63965 0.00002 0.00000 0.00006 0.00006 2.63971 R30 2.05479 -0.00001 0.00000 -0.00002 -0.00002 2.05476 R31 2.05516 0.00001 0.00000 0.00004 0.00004 2.05520 R32 2.07670 -0.00001 0.00000 -0.00001 -0.00001 2.07669 R33 2.07662 0.00001 0.00000 0.00002 0.00002 2.07663 R34 2.07042 0.00001 0.00000 0.00002 0.00002 2.07044 A1 2.18277 -0.00003 0.00003 -0.00018 -0.00015 2.18262 A2 2.07588 -0.00001 -0.00004 -0.00006 -0.00009 2.07579 A3 2.02417 0.00003 0.00001 0.00024 0.00025 2.02442 A4 2.21370 0.00000 -0.00006 -0.00018 -0.00024 2.21346 A5 2.05742 0.00006 0.00001 -0.00015 -0.00015 2.05728 A6 2.00993 0.00001 0.00002 0.00031 0.00032 2.01025 A7 1.89692 0.00000 -0.00002 0.00017 0.00014 1.89707 A8 1.93700 0.00028 -0.00016 0.00013 -0.00002 1.93697 A9 1.93905 -0.00027 0.00007 -0.00011 -0.00004 1.93901 A10 1.86727 0.00082 -0.00056 -0.00019 -0.00075 1.86653 A11 1.86767 -0.00082 0.00059 0.00018 0.00078 1.86844 A12 1.95232 -0.00001 0.00008 -0.00018 -0.00010 1.95223 A13 1.93835 -0.00002 0.00001 -0.00023 -0.00022 1.93813 A14 1.94689 -0.00003 -0.00001 -0.00020 -0.00021 1.94668 A15 1.94429 0.00002 -0.00001 0.00022 0.00022 1.94451 A16 1.88329 0.00002 0.00001 0.00009 0.00010 1.88339 A17 1.87030 0.00001 0.00000 0.00013 0.00013 1.87043 A18 1.87736 0.00000 -0.00001 0.00001 0.00001 1.87737 A19 1.91539 -0.00003 0.00000 -0.00055 -0.00055 1.91484 A20 1.92003 0.00006 -0.00014 0.00117 0.00102 1.92105 A21 1.89927 -0.00002 0.00006 -0.00003 0.00002 1.89929 A22 1.91132 -0.00002 0.00003 -0.00018 -0.00015 1.91118 A23 1.92104 0.00002 -0.00001 -0.00014 -0.00015 1.92089 A24 1.89668 -0.00002 0.00007 -0.00026 -0.00019 1.89649 A25 1.94325 0.00000 0.00000 0.00001 0.00002 1.94326 A26 1.92110 0.00000 0.00001 0.00004 0.00005 1.92115 A27 1.96391 -0.00002 0.00000 -0.00019 -0.00019 1.96372 A28 1.87671 0.00000 -0.00001 0.00010 0.00010 1.87680 A29 1.87913 0.00001 0.00000 0.00000 -0.00001 1.87912 A30 1.87627 0.00001 -0.00001 0.00006 0.00005 1.87632 A31 1.92798 -0.00001 0.00006 -0.00053 -0.00047 1.92751 A32 1.95326 -0.00002 -0.00001 0.00015 0.00014 1.95340 A33 1.93951 0.00002 -0.00006 0.00039 0.00034 1.93985 A34 1.87485 0.00000 0.00001 -0.00004 -0.00004 1.87481 A35 1.88540 -0.00001 0.00002 -0.00016 -0.00014 1.88527 A36 1.88005 0.00001 -0.00002 0.00018 0.00016 1.88021 A37 2.10313 0.00002 0.00001 0.00028 0.00028 2.10341 A38 2.13423 -0.00002 -0.00001 -0.00027 -0.00027 2.13396 A39 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A40 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A41 2.09206 -0.00001 0.00000 -0.00004 -0.00003 2.09202 A42 2.06840 0.00001 0.00000 0.00005 0.00004 2.06844 A43 2.09384 0.00000 0.00000 0.00002 0.00002 2.09386 A44 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A45 2.09556 0.00000 0.00000 -0.00002 -0.00002 2.09553 A46 2.08740 0.00001 0.00000 0.00001 0.00000 2.08740 A47 2.09757 -0.00002 0.00000 -0.00010 -0.00010 2.09747 A48 2.09821 0.00001 0.00000 0.00010 0.00010 2.09831 A49 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A50 2.09552 0.00001 0.00000 0.00011 0.00011 2.09563 A51 2.09264 -0.00001 0.00000 -0.00012 -0.00011 2.09252 A52 2.12157 -0.00001 0.00000 -0.00001 -0.00001 2.12157 A53 2.09003 0.00001 0.00000 0.00004 0.00004 2.09006 A54 2.07158 0.00000 0.00000 -0.00003 -0.00003 2.07155 A55 1.94591 0.00000 0.00000 -0.00005 -0.00005 1.94586 A56 1.94579 -0.00001 0.00000 0.00000 0.00000 1.94579 A57 1.94523 0.00001 0.00000 0.00005 0.00005 1.94528 A58 1.85778 -0.00001 0.00000 -0.00012 -0.00011 1.85767 A59 1.88230 0.00000 -0.00001 0.00005 0.00005 1.88234 A60 1.88292 0.00000 0.00000 0.00006 0.00006 1.88298 D1 -3.10274 -0.00062 0.00055 -0.00008 0.00047 -3.10227 D2 -0.03492 0.00061 -0.00038 -0.00037 -0.00075 -0.03567 D3 0.06938 -0.00063 0.00049 -0.00023 0.00026 0.06964 D4 3.13720 0.00061 -0.00045 -0.00051 -0.00096 3.13624 D5 2.13137 0.00000 -0.00001 -0.00061 -0.00062 2.13075 D6 -2.07817 -0.00001 -0.00001 -0.00079 -0.00079 -2.07896 D7 0.02696 -0.00001 -0.00001 -0.00067 -0.00068 0.02628 D8 -1.03994 0.00001 0.00005 -0.00047 -0.00042 -1.04037 D9 1.03371 -0.00001 0.00005 -0.00065 -0.00060 1.03311 D10 3.13883 0.00000 0.00006 -0.00054 -0.00048 3.13835 D11 -0.61087 0.00242 0.00000 0.00000 0.00000 -0.61087 D12 -2.65968 0.00126 0.00079 0.00005 0.00084 -2.65883 D13 1.43961 0.00126 0.00075 0.00026 0.00101 1.44062 D14 2.60276 0.00121 0.00091 0.00030 0.00121 2.60397 D15 0.55395 0.00005 0.00170 0.00035 0.00205 0.55601 D16 -1.62995 0.00006 0.00166 0.00056 0.00222 -1.62773 D17 1.01144 0.00028 -0.00011 0.00075 0.00064 1.01208 D18 3.11306 0.00027 -0.00010 0.00056 0.00046 3.11353 D19 -1.07199 0.00026 -0.00011 0.00059 0.00048 -1.07150 D20 -1.05538 -0.00038 0.00034 0.00059 0.00093 -1.05445 D21 1.04624 -0.00038 0.00036 0.00040 0.00076 1.04700 D22 -3.13881 -0.00039 0.00034 0.00043 0.00077 -3.13803 D23 -3.09532 0.00013 -0.00009 0.00058 0.00049 -3.09482 D24 -0.99370 0.00012 -0.00007 0.00039 0.00032 -0.99338 D25 1.10444 0.00011 -0.00009 0.00042 0.00034 1.10478 D26 1.00573 0.00026 -0.00033 -0.00008 -0.00041 1.00532 D27 -1.09833 0.00026 -0.00028 -0.00024 -0.00052 -1.09885 D28 3.10877 0.00026 -0.00031 -0.00060 -0.00091 3.10786 D29 3.07393 -0.00038 0.00004 0.00017 0.00021 3.07414 D30 0.96987 -0.00038 0.00009 0.00001 0.00010 0.96997 D31 -1.10622 -0.00038 0.00006 -0.00035 -0.00029 -1.10650 D32 -1.16956 0.00011 -0.00023 -0.00004 -0.00027 -1.16983 D33 3.00958 0.00011 -0.00018 -0.00021 -0.00039 3.00919 D34 0.93349 0.00011 -0.00021 -0.00056 -0.00078 0.93271 D35 3.14084 -0.00003 -0.00003 -0.00384 -0.00387 3.13697 D36 -1.06292 -0.00003 -0.00003 -0.00368 -0.00371 -1.06663 D37 1.02935 -0.00003 -0.00003 -0.00371 -0.00374 1.02561 D38 -1.03303 0.00002 -0.00019 -0.00286 -0.00305 -1.03608 D39 1.04640 0.00002 -0.00019 -0.00270 -0.00289 1.04351 D40 3.13866 0.00002 -0.00019 -0.00273 -0.00292 3.13575 D41 1.05105 -0.00001 -0.00010 -0.00337 -0.00347 1.04758 D42 3.13048 0.00000 -0.00010 -0.00321 -0.00330 3.12717 D43 -1.06044 0.00000 -0.00010 -0.00324 -0.00333 -1.06378 D44 3.13131 0.00000 -0.00040 -0.00101 -0.00141 3.12991 D45 -1.06374 -0.00001 -0.00035 -0.00132 -0.00168 -1.06542 D46 1.03890 0.00000 -0.00043 -0.00072 -0.00115 1.03776 D47 1.02482 0.00000 -0.00033 -0.00095 -0.00128 1.02354 D48 3.11295 -0.00001 -0.00029 -0.00126 -0.00155 3.11140 D49 -1.06760 0.00001 -0.00036 -0.00066 -0.00102 -1.06862 D50 -1.07419 0.00000 -0.00037 -0.00052 -0.00089 -1.07509 D51 1.01394 -0.00001 -0.00033 -0.00083 -0.00116 1.01278 D52 3.11658 0.00001 -0.00040 -0.00023 -0.00063 3.11595 D53 1.14721 0.00003 0.00023 0.00650 0.00674 1.15395 D54 -1.98680 0.00003 0.00027 0.00697 0.00724 -1.97956 D55 -3.03642 0.00000 0.00027 0.00573 0.00599 -3.03043 D56 0.11275 0.00000 0.00031 0.00619 0.00650 0.11925 D57 -0.94344 -0.00002 0.00034 0.00526 0.00560 -0.93784 D58 2.20573 -0.00002 0.00038 0.00573 0.00611 2.21184 D59 -3.13391 0.00000 0.00004 0.00067 0.00071 -3.13320 D60 0.01005 0.00000 0.00004 0.00059 0.00064 0.01069 D61 0.00048 0.00000 0.00000 0.00023 0.00022 0.00071 D62 -3.13874 0.00000 0.00000 0.00015 0.00015 -3.13859 D63 3.13556 0.00000 -0.00004 -0.00058 -0.00062 3.13494 D64 -0.00832 0.00000 -0.00004 -0.00088 -0.00092 -0.00924 D65 0.00131 0.00000 0.00000 -0.00013 -0.00013 0.00117 D66 3.14061 -0.00001 0.00000 -0.00043 -0.00043 3.14018 D67 -0.00150 0.00000 0.00000 -0.00009 -0.00009 -0.00160 D68 -3.14131 0.00000 0.00001 -0.00010 -0.00010 -3.14141 D69 3.13775 0.00000 0.00000 -0.00002 -0.00002 3.13773 D70 -0.00205 0.00000 0.00000 -0.00003 -0.00003 -0.00208 D71 0.00074 0.00000 0.00000 -0.00014 -0.00014 0.00060 D72 -3.14043 0.00000 0.00000 0.00011 0.00010 -3.14032 D73 3.14054 0.00000 0.00000 -0.00013 -0.00013 3.14041 D74 -0.00062 0.00000 0.00000 0.00011 0.00011 -0.00052 D75 0.00101 0.00000 0.00000 0.00023 0.00023 0.00124 D76 -3.14066 0.00001 0.00000 0.00041 0.00041 -3.14026 D77 -3.14101 0.00000 0.00000 -0.00001 -0.00002 -3.14102 D78 0.00050 0.00000 0.00000 0.00016 0.00016 0.00067 D79 -0.00207 0.00000 0.00000 -0.00009 -0.00009 -0.00216 D80 -3.14140 0.00000 0.00000 0.00020 0.00020 -3.14120 D81 3.13960 -0.00001 0.00000 -0.00027 -0.00027 3.13934 D82 0.00027 0.00000 0.00000 0.00002 0.00002 0.00030 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.022065 0.001800 NO RMS Displacement 0.004419 0.001200 NO Predicted change in Energy=-4.359321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079289 0.650876 0.063585 2 6 0 0.290114 -0.111228 1.100575 3 6 0 1.487071 0.098506 1.996660 4 1 0 2.312067 0.507264 1.393428 5 6 0 1.980227 -1.242684 2.583883 6 1 0 2.239856 -1.950433 1.786307 7 1 0 2.865643 -1.104665 3.212925 8 1 0 1.206892 -1.718696 3.200323 9 14 0 1.103471 1.386737 3.375349 10 6 0 -0.388820 0.811943 4.389164 11 1 0 -0.628133 1.525353 5.186551 12 1 0 -1.271738 0.728394 3.744878 13 1 0 -0.227373 -0.166748 4.855837 14 6 0 0.730219 3.073989 2.602176 15 1 0 0.499174 3.809664 3.381664 16 1 0 1.582198 3.459301 2.029299 17 1 0 -0.128712 3.016938 1.924854 18 6 0 2.624908 1.555635 4.495517 19 6 0 3.824818 2.098135 3.995258 20 6 0 4.960463 2.223847 4.795746 21 6 0 4.923966 1.808432 6.128599 22 6 0 3.748020 1.268547 6.650163 23 6 0 2.616418 1.144451 5.840631 24 1 0 1.711301 0.720949 6.269819 25 1 0 3.710691 0.943806 7.687200 26 1 0 5.806558 1.905926 6.755708 27 1 0 5.872647 2.646712 4.381741 28 1 0 3.878589 2.432923 2.960523 29 6 0 -1.307841 0.432214 -0.773959 30 1 0 -1.963474 1.314101 -0.764859 31 1 0 -1.050036 0.247261 -1.826065 32 1 0 -1.890627 -0.423263 -0.414897 33 1 0 0.559216 1.485973 -0.232293 34 1 0 -0.364612 -0.939532 1.385124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338883 0.000000 3 C 2.548602 1.509855 0.000000 4 H 2.740016 2.134616 1.100722 0.000000 5 C 3.765512 2.517316 1.544936 2.142340 0.000000 6 H 3.887546 2.766659 2.192963 2.489949 1.097471 7 H 4.655415 3.475959 2.197130 2.493056 1.094854 8 H 4.136214 2.798818 2.197620 3.072651 1.097558 9 Si 3.592797 2.842542 1.925480 2.482376 2.882530 10 C 4.339629 3.482529 3.122825 4.045003 3.618414 11 H 5.225966 4.496306 4.084775 4.906023 4.608628 12 H 3.870382 3.183815 3.326267 4.292071 3.975970 13 H 4.863755 3.791156 3.344335 4.346415 3.345581 14 C 3.601558 3.548817 3.129373 3.248291 4.494054 15 H 4.617597 4.540976 4.082508 4.259755 5.325054 16 H 3.809438 3.909051 3.362299 3.106696 4.751279 17 H 3.010816 3.261943 3.336638 3.540943 4.798576 18 C 5.270037 4.444696 3.108406 3.289363 3.449718 19 C 5.726662 5.074899 3.668511 3.404234 4.068854 20 C 7.089900 6.396798 4.941296 4.640736 5.078482 21 C 7.947130 7.102020 5.639948 5.562095 5.526293 22 C 7.642828 6.682725 5.304336 5.502253 5.095685 23 C 6.394116 5.427389 4.140718 4.502917 4.087733 24 H 6.459757 5.425254 4.324073 4.917904 4.185010 25 H 8.518759 7.496471 6.167760 6.462066 5.815418 26 H 9.000158 8.153563 6.676322 6.551471 6.477552 27 H 7.619407 7.038249 5.604930 5.117126 5.788836 28 H 5.218499 4.775904 3.478203 2.935633 4.154001 29 C 1.502875 2.522433 3.949585 4.219826 4.989166 30 H 2.162485 3.254238 4.583658 4.856896 5.770962 31 H 2.162414 3.238787 4.590454 4.662239 5.554285 32 H 2.159552 2.673883 4.182905 4.668892 4.964639 33 H 1.092071 2.097618 2.784638 2.583278 4.170814 34 H 2.087408 1.093491 2.209124 3.042679 2.650886 6 7 8 9 10 6 H 0.000000 7 H 1.772617 0.000000 8 H 1.766397 1.768799 0.000000 9 Si 3.866928 3.055931 3.112081 0.000000 10 C 4.616874 3.955813 3.219282 1.893447 0.000000 11 H 5.645185 4.797777 4.223301 2.509605 1.096381 12 H 4.831502 4.556424 3.525393 2.492305 1.096188 13 H 4.323282 3.625686 2.684471 2.525135 1.096214 14 C 5.309375 4.732251 4.853332 1.893128 3.092317 15 H 6.225260 5.457039 5.576426 2.497157 3.284802 16 H 5.454978 4.886510 5.322012 2.517251 4.057385 17 H 5.504915 5.254798 5.083001 2.505946 3.316999 18 C 4.447539 2.963139 3.795991 1.896859 3.105953 19 C 4.876728 3.433655 4.696133 2.880296 4.423144 20 C 5.820914 4.239408 5.672594 4.194600 5.547397 21 C 6.339480 4.606949 5.901870 4.728043 5.678408 22 C 6.024408 4.269114 5.223251 4.210940 4.736460 23 C 5.114455 3.467777 4.141932 2.902642 3.353920 24 H 5.245716 3.742991 3.953240 3.031615 2.820577 25 H 6.735022 4.992943 5.787054 5.058246 5.263120 26 H 7.231031 5.501268 6.850954 5.815102 6.721610 27 H 6.408369 4.947830 6.497831 5.034422 6.524753 28 H 4.824732 3.688400 4.942815 2.994640 4.783239 29 C 4.981779 5.972873 5.171578 4.893086 5.258006 30 H 5.902001 6.707724 5.913692 5.152936 5.412545 31 H 5.357470 6.523164 5.850068 5.743754 6.275758 32 H 4.923255 6.020590 4.933821 5.158166 5.182678 33 H 4.325296 4.888817 4.740490 3.649814 4.765600 34 H 2.822432 3.715195 2.524217 3.395260 3.477428 11 12 13 14 15 11 H 0.000000 12 H 1.768557 0.000000 13 H 1.770080 1.768108 0.000000 14 C 3.304904 3.288680 4.061816 0.000000 15 H 3.121942 3.572433 4.302664 1.096449 0.000000 16 H 4.312071 4.306508 4.940860 1.096595 1.767650 17 H 3.621176 3.139495 4.328540 1.095346 1.773401 18 C 3.325765 4.053595 3.351409 3.078958 3.292424 19 C 4.645001 5.283348 4.721287 3.531219 3.790216 20 C 5.645620 6.494692 5.712460 4.840398 4.941411 21 C 5.638562 6.725723 5.661939 5.623593 5.579369 22 C 4.621561 5.824982 4.591670 5.362177 5.262639 23 C 3.331669 4.436558 3.282714 4.215265 4.199120 24 H 2.700645 3.908185 2.558478 4.466646 4.398961 25 H 5.041511 6.357115 4.975771 6.267245 6.088073 26 H 6.634179 7.781642 6.656862 6.662238 6.570899 27 H 6.645698 7.424808 6.734283 5.458386 5.588096 28 H 5.107781 5.481469 5.216267 3.232895 3.673312 29 C 6.097920 4.528676 5.763746 4.746678 5.651696 30 H 6.103036 4.599921 6.066233 4.657265 5.430113 31 H 7.140610 5.596074 6.745072 5.546983 6.497015 32 H 6.063597 4.360397 5.532888 5.310587 6.167876 33 H 5.547541 4.443445 5.407335 3.253499 4.296956 34 H 4.538275 3.028744 3.558353 4.334538 5.223712 16 17 18 19 20 16 H 0.000000 17 H 1.770256 0.000000 18 C 3.285334 4.040561 0.000000 19 C 3.278278 4.556443 1.408670 0.000000 20 C 4.537868 5.896670 2.447747 1.395089 0.000000 21 C 5.540490 6.682926 2.831347 2.417271 1.396567 22 C 5.553609 6.357238 2.446692 2.782560 2.412775 23 C 4.577597 5.135685 1.406583 2.403154 2.784139 24 H 5.049480 5.247470 2.163221 3.396650 3.871518 25 H 6.547522 7.227969 3.426383 3.869876 3.400139 26 H 6.526648 7.732977 3.918426 3.403575 2.158333 27 H 4.960064 6.495357 3.428003 2.154973 1.087333 28 H 2.682171 4.179969 2.167386 1.088876 2.140609 29 C 5.037245 3.918512 6.670530 7.201730 8.574567 30 H 4.998099 3.674311 6.984493 7.535101 8.926862 31 H 5.666541 4.752825 7.428288 7.815225 9.158678 32 H 5.754034 4.518159 6.958323 7.646778 9.005299 33 H 3.171012 2.733200 5.159857 5.376903 6.722842 34 H 4.853325 4.000077 4.983737 5.795821 7.070766 21 22 23 24 25 21 C 0.000000 22 C 1.395118 0.000000 23 C 2.418382 1.396877 0.000000 24 H 3.394669 2.143070 1.087563 0.000000 25 H 2.156120 1.087334 2.155808 2.460934 0.000000 26 H 1.087079 2.157538 3.405026 4.290850 2.487169 27 H 2.157364 3.399871 3.871457 4.958851 4.301163 28 H 3.394040 3.871211 3.398274 4.310387 4.958542 29 C 9.400781 9.021018 7.723982 7.668989 9.850817 30 H 9.757097 9.359797 8.039695 7.958800 10.186784 31 H 10.069887 9.793407 8.545529 8.566955 10.660765 32 H 9.707547 9.196283 7.867834 7.679097 9.944225 33 H 7.721137 7.588409 6.420991 6.647558 8.540733 34 H 7.617146 7.036334 5.751614 5.561192 7.737649 26 27 28 29 30 26 H 0.000000 27 H 2.487740 0.000000 28 H 4.289315 2.458014 0.000000 29 C 10.463383 9.112883 6.696883 0.000000 30 H 10.829708 9.469326 7.018542 1.098937 0.000000 31 H 11.109045 9.603008 7.209708 1.098908 1.760305 32 H 10.774477 9.628130 7.268776 1.095630 1.773757 33 H 8.748892 7.132263 4.702024 2.211269 2.584014 34 H 8.661590 7.793860 5.644474 2.726355 3.501093 31 32 33 34 31 H 0.000000 32 H 1.774145 0.000000 33 H 2.581513 3.111310 0.000000 34 H 3.491421 2.415643 3.058197 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2512684 0.2997668 0.2985082 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8901855475 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000126 -0.000065 -0.000301 Rot= 1.000000 -0.000001 -0.000008 -0.000026 Ang= 0.00 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942498066 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001716517 -0.001731609 -0.001890545 2 6 -0.002863535 0.003341569 0.003016011 3 6 0.002154222 -0.004545157 -0.001778017 4 1 -0.000998323 0.002947014 0.000639397 5 6 -0.000002353 -0.000000624 0.000003236 6 1 0.000007609 0.000001863 -0.000001742 7 1 0.000006278 0.000001602 -0.000000284 8 1 0.000009595 0.000001239 -0.000007403 9 14 0.000004124 -0.000011830 0.000000855 10 6 -0.000005284 0.000001376 -0.000001468 11 1 -0.000003468 -0.000005583 -0.000000745 12 1 0.000000147 -0.000008965 -0.000000689 13 1 0.000001071 -0.000005987 -0.000003961 14 6 -0.000010440 -0.000005698 0.000001819 15 1 -0.000005547 -0.000000202 0.000000706 16 1 -0.000002377 0.000003900 0.000001407 17 1 -0.000000426 0.000000116 0.000003690 18 6 0.000005382 0.000000783 0.000002465 19 6 0.000002071 0.000004195 0.000005512 20 6 -0.000004953 0.000003261 0.000000959 21 6 -0.000006869 0.000005508 0.000006186 22 6 -0.000005984 -0.000000842 0.000001849 23 6 -0.000006222 0.000002256 0.000002357 24 1 -0.000000372 -0.000003591 -0.000002121 25 1 -0.000001708 -0.000000297 0.000001817 26 1 -0.000004209 0.000004798 0.000004565 27 1 -0.000004318 0.000007516 0.000006802 28 1 -0.000006033 0.000004538 -0.000004445 29 6 -0.000000088 0.000003812 0.000001465 30 1 0.000001154 -0.000003011 -0.000003241 31 1 0.000008323 -0.000001028 -0.000002436 32 1 0.000009364 -0.000003366 -0.000003088 33 1 -0.000001121 -0.000006904 0.000000248 34 1 0.000007770 -0.000000653 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004545157 RMS 0.000866217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454643 RMS 0.000295187 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 66 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.96D-07 DEPred=-4.36D-07 R= 9.08D-01 Trust test= 9.08D-01 RLast= 1.97D-02 DXMaxT set to 4.68D-01 ITU= 0 1 0 Eigenvalues --- 0.00047 0.00142 0.00154 0.00188 0.00250 Eigenvalues --- 0.00312 0.01083 0.01218 0.01979 0.02018 Eigenvalues --- 0.02062 0.02143 0.02189 0.02396 0.02438 Eigenvalues --- 0.02522 0.02641 0.02743 0.02747 0.03120 Eigenvalues --- 0.03165 0.03516 0.03801 0.03927 0.04384 Eigenvalues --- 0.04758 0.04915 0.05040 0.05289 0.05366 Eigenvalues --- 0.06975 0.07080 0.08380 0.08670 0.11336 Eigenvalues --- 0.11659 0.11890 0.12074 0.12203 0.12758 Eigenvalues --- 0.13063 0.13204 0.13341 0.13880 0.14049 Eigenvalues --- 0.14464 0.14599 0.14946 0.15213 0.15826 Eigenvalues --- 0.15909 0.16015 0.16136 0.16324 0.16670 Eigenvalues --- 0.16816 0.17095 0.18565 0.18717 0.19282 Eigenvalues --- 0.19606 0.19835 0.21446 0.21981 0.22293 Eigenvalues --- 0.27860 0.30693 0.31600 0.32560 0.33393 Eigenvalues --- 0.33660 0.33708 0.33814 0.33922 0.33941 Eigenvalues --- 0.34000 0.34052 0.34131 0.34203 0.34359 Eigenvalues --- 0.34550 0.34672 0.35082 0.35136 0.35148 Eigenvalues --- 0.35287 0.35349 0.35625 0.36511 0.41487 Eigenvalues --- 0.41920 0.46373 0.47041 0.50847 0.67024 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.87132234D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91879 0.08121 Iteration 1 RMS(Cart)= 0.00147978 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53012 0.00000 -0.00001 0.00001 0.00000 2.53012 R2 2.84002 0.00000 -0.00001 0.00000 -0.00001 2.84001 R3 2.06371 -0.00001 0.00000 -0.00002 -0.00002 2.06369 R4 2.85321 0.00002 0.00002 0.00003 0.00005 2.85326 R5 2.06640 0.00000 -0.00001 0.00000 0.00000 2.06639 R6 2.08006 -0.00001 0.00000 -0.00001 -0.00002 2.08005 R7 2.91951 0.00000 -0.00001 0.00001 0.00000 2.91950 R8 3.63863 0.00000 0.00000 -0.00004 -0.00005 3.63858 R9 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 R10 2.06897 0.00000 0.00000 0.00001 0.00001 2.06898 R11 2.07408 -0.00001 0.00000 -0.00001 -0.00002 2.07407 R12 3.57810 0.00000 -0.00001 0.00001 0.00001 3.57810 R13 3.57749 0.00000 0.00001 0.00001 0.00002 3.57751 R14 3.58454 0.00000 -0.00001 0.00001 0.00001 3.58455 R15 2.07186 0.00000 0.00001 0.00000 0.00000 2.07186 R16 2.07150 0.00000 0.00000 -0.00001 0.00000 2.07149 R17 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R18 2.07199 0.00000 0.00000 0.00001 0.00000 2.07199 R19 2.07226 0.00000 0.00000 0.00001 0.00001 2.07227 R20 2.06990 0.00000 0.00000 -0.00001 -0.00001 2.06990 R21 2.66200 0.00000 -0.00001 0.00001 0.00001 2.66201 R22 2.65806 0.00000 0.00000 -0.00002 -0.00002 2.65804 R23 2.63634 0.00000 0.00000 -0.00001 -0.00001 2.63633 R24 2.05768 0.00001 0.00000 0.00002 0.00003 2.05770 R25 2.63913 0.00000 0.00000 0.00001 0.00001 2.63914 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63639 0.00000 0.00000 -0.00001 0.00000 2.63639 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63971 0.00000 0.00000 0.00001 0.00000 2.63972 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05520 0.00000 0.00000 0.00000 -0.00001 2.05519 R32 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R33 2.07663 0.00000 0.00000 0.00000 0.00000 2.07664 R34 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 A1 2.18262 0.00000 0.00001 -0.00002 -0.00001 2.18261 A2 2.07579 0.00000 0.00001 -0.00001 0.00000 2.07578 A3 2.02442 0.00000 -0.00002 0.00003 0.00001 2.02443 A4 2.21346 0.00003 0.00002 0.00000 0.00002 2.21347 A5 2.05728 0.00007 0.00001 0.00000 0.00001 2.05729 A6 2.01025 -0.00003 -0.00003 -0.00001 -0.00004 2.01022 A7 1.89707 0.00000 -0.00001 -0.00003 -0.00004 1.89703 A8 1.93697 0.00028 0.00000 -0.00001 -0.00001 1.93697 A9 1.93901 -0.00028 0.00000 0.00002 0.00002 1.93904 A10 1.86653 0.00085 0.00006 -0.00002 0.00004 1.86656 A11 1.86844 -0.00085 -0.00006 0.00005 -0.00001 1.86843 A12 1.95223 0.00000 0.00001 -0.00001 0.00000 1.95222 A13 1.93813 0.00000 0.00002 -0.00001 0.00001 1.93814 A14 1.94668 0.00000 0.00002 -0.00001 0.00000 1.94668 A15 1.94451 0.00000 -0.00002 0.00001 -0.00001 1.94450 A16 1.88339 0.00000 -0.00001 0.00000 -0.00001 1.88338 A17 1.87043 0.00000 -0.00001 0.00001 0.00000 1.87043 A18 1.87737 0.00000 0.00000 0.00000 0.00000 1.87737 A19 1.91484 0.00000 0.00004 0.00003 0.00008 1.91492 A20 1.92105 0.00000 -0.00008 0.00010 0.00001 1.92106 A21 1.89929 0.00000 0.00000 -0.00003 -0.00003 1.89926 A22 1.91118 0.00000 0.00001 -0.00006 -0.00005 1.91113 A23 1.92089 0.00000 0.00001 0.00003 0.00005 1.92093 A24 1.89649 0.00000 0.00002 -0.00007 -0.00006 1.89643 A25 1.94326 0.00000 0.00000 0.00002 0.00001 1.94328 A26 1.92115 0.00000 0.00000 0.00002 0.00002 1.92117 A27 1.96372 0.00000 0.00002 -0.00004 -0.00002 1.96370 A28 1.87680 0.00000 -0.00001 -0.00002 -0.00003 1.87678 A29 1.87912 0.00000 0.00000 0.00001 0.00001 1.87914 A30 1.87632 0.00000 0.00000 0.00001 0.00000 1.87632 A31 1.92751 0.00000 0.00004 -0.00005 -0.00001 1.92749 A32 1.95340 0.00000 -0.00001 -0.00003 -0.00004 1.95336 A33 1.93985 0.00000 -0.00003 0.00010 0.00008 1.93992 A34 1.87481 0.00000 0.00000 -0.00004 -0.00004 1.87478 A35 1.88527 0.00000 0.00001 -0.00003 -0.00002 1.88525 A36 1.88021 0.00000 -0.00001 0.00004 0.00003 1.88024 A37 2.10341 0.00000 -0.00002 -0.00001 -0.00004 2.10338 A38 2.13396 -0.00001 0.00002 -0.00002 0.00001 2.13396 A39 2.04579 0.00000 0.00000 0.00003 0.00003 2.04582 A40 2.12272 0.00000 0.00000 -0.00002 -0.00002 2.12270 A41 2.09202 0.00000 0.00000 -0.00003 -0.00002 2.09200 A42 2.06844 0.00001 0.00000 0.00005 0.00005 2.06849 A43 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A44 2.09379 0.00000 0.00000 0.00002 0.00001 2.09381 A45 2.09553 0.00000 0.00000 -0.00002 -0.00001 2.09552 A46 2.08740 0.00000 0.00000 0.00001 0.00001 2.08742 A47 2.09747 0.00000 0.00001 -0.00002 -0.00001 2.09746 A48 2.09831 0.00000 -0.00001 0.00000 0.00000 2.09831 A49 2.09503 0.00000 0.00000 -0.00001 -0.00001 2.09502 A50 2.09563 0.00000 -0.00001 0.00000 -0.00001 2.09562 A51 2.09252 0.00000 0.00001 0.00000 0.00001 2.09254 A52 2.12157 0.00000 0.00000 -0.00001 -0.00001 2.12156 A53 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A54 2.07155 0.00000 0.00000 0.00001 0.00001 2.07156 A55 1.94586 0.00000 0.00000 0.00002 0.00003 1.94589 A56 1.94579 0.00000 0.00000 -0.00003 -0.00003 1.94577 A57 1.94528 0.00000 0.00000 -0.00003 -0.00003 1.94525 A58 1.85767 0.00000 0.00001 0.00000 0.00001 1.85768 A59 1.88234 0.00000 0.00000 0.00002 0.00002 1.88236 A60 1.88298 0.00000 0.00000 0.00001 0.00000 1.88298 D1 -3.10227 -0.00062 -0.00004 0.00013 0.00009 -3.10218 D2 -0.03567 0.00063 0.00006 -0.00009 -0.00003 -0.03570 D3 0.06964 -0.00062 -0.00002 0.00015 0.00013 0.06977 D4 3.13624 0.00063 0.00008 -0.00007 0.00001 3.13625 D5 2.13075 0.00000 0.00005 -0.00008 -0.00003 2.13071 D6 -2.07896 0.00000 0.00006 -0.00008 -0.00002 -2.07898 D7 0.02628 0.00000 0.00006 -0.00011 -0.00006 0.02622 D8 -1.04037 0.00000 0.00003 -0.00011 -0.00007 -1.04044 D9 1.03311 0.00000 0.00005 -0.00011 -0.00006 1.03305 D10 3.13835 0.00000 0.00004 -0.00013 -0.00009 3.13825 D11 -0.61087 0.00245 0.00000 0.00000 0.00000 -0.61087 D12 -2.65883 0.00125 -0.00007 0.00005 -0.00001 -2.65885 D13 1.44062 0.00125 -0.00008 0.00006 -0.00002 1.44060 D14 2.60397 0.00123 -0.00010 0.00022 0.00012 2.60409 D15 0.55601 0.00003 -0.00017 0.00027 0.00010 0.55611 D16 -1.62773 0.00003 -0.00018 0.00028 0.00010 -1.62763 D17 1.01208 0.00028 -0.00005 0.00010 0.00004 1.01212 D18 3.11353 0.00027 -0.00004 0.00008 0.00004 3.11357 D19 -1.07150 0.00028 -0.00004 0.00008 0.00004 -1.07146 D20 -1.05445 -0.00039 -0.00008 0.00015 0.00007 -1.05438 D21 1.04700 -0.00039 -0.00006 0.00013 0.00007 1.04707 D22 -3.13803 -0.00039 -0.00006 0.00013 0.00007 -3.13796 D23 -3.09482 0.00012 -0.00004 0.00011 0.00007 -3.09476 D24 -0.99338 0.00012 -0.00003 0.00009 0.00006 -0.99331 D25 1.10478 0.00012 -0.00003 0.00009 0.00006 1.10484 D26 1.00532 0.00028 0.00003 -0.00001 0.00003 1.00534 D27 -1.09885 0.00028 0.00004 -0.00001 0.00003 -1.09882 D28 3.10786 0.00028 0.00007 0.00004 0.00011 3.10797 D29 3.07414 -0.00040 -0.00002 0.00000 -0.00001 3.07412 D30 0.96997 -0.00040 -0.00001 0.00000 -0.00001 0.96996 D31 -1.10650 -0.00040 0.00002 0.00005 0.00007 -1.10643 D32 -1.16983 0.00012 0.00002 0.00000 0.00002 -1.16981 D33 3.00919 0.00012 0.00003 -0.00001 0.00002 3.00922 D34 0.93271 0.00012 0.00006 0.00004 0.00011 0.93282 D35 3.13697 0.00000 0.00031 0.00016 0.00047 3.13744 D36 -1.06663 0.00000 0.00030 0.00016 0.00046 -1.06617 D37 1.02561 0.00000 0.00030 0.00016 0.00046 1.02607 D38 -1.03608 0.00000 0.00025 0.00026 0.00050 -1.03557 D39 1.04351 0.00000 0.00023 0.00026 0.00049 1.04401 D40 3.13575 0.00000 0.00024 0.00026 0.00049 3.13624 D41 1.04758 0.00000 0.00028 0.00015 0.00043 1.04801 D42 3.12717 0.00000 0.00027 0.00015 0.00042 3.12759 D43 -1.06378 0.00000 0.00027 0.00015 0.00042 -1.06336 D44 3.12991 0.00000 0.00011 -0.00007 0.00005 3.12995 D45 -1.06542 0.00000 0.00014 -0.00017 -0.00003 -1.06545 D46 1.03776 0.00000 0.00009 -0.00007 0.00003 1.03778 D47 1.02354 0.00000 0.00010 -0.00013 -0.00003 1.02351 D48 3.11140 0.00000 0.00013 -0.00023 -0.00011 3.11129 D49 -1.06862 0.00000 0.00008 -0.00013 -0.00005 -1.06866 D50 -1.07509 0.00000 0.00007 -0.00009 -0.00002 -1.07510 D51 1.01278 0.00000 0.00009 -0.00019 -0.00010 1.01268 D52 3.11595 0.00000 0.00005 -0.00009 -0.00004 3.11591 D53 1.15395 0.00000 -0.00055 -0.00165 -0.00220 1.15175 D54 -1.97956 0.00000 -0.00059 -0.00192 -0.00251 -1.98207 D55 -3.03043 0.00000 -0.00049 -0.00161 -0.00209 -3.03252 D56 0.11925 0.00000 -0.00053 -0.00188 -0.00241 0.11684 D57 -0.93784 0.00000 -0.00045 -0.00171 -0.00216 -0.94000 D58 2.21184 0.00000 -0.00050 -0.00198 -0.00247 2.20936 D59 -3.13320 0.00000 -0.00006 -0.00030 -0.00036 -3.13356 D60 0.01069 0.00000 -0.00005 -0.00034 -0.00039 0.01030 D61 0.00071 0.00000 -0.00002 -0.00004 -0.00006 0.00064 D62 -3.13859 0.00000 -0.00001 -0.00008 -0.00010 -3.13869 D63 3.13494 0.00000 0.00005 0.00030 0.00035 3.13529 D64 -0.00924 0.00000 0.00007 0.00033 0.00040 -0.00883 D65 0.00117 0.00000 0.00001 0.00004 0.00005 0.00122 D66 3.14018 0.00000 0.00003 0.00007 0.00010 3.14029 D67 -0.00160 0.00000 0.00001 0.00000 0.00001 -0.00159 D68 -3.14141 0.00000 0.00001 0.00001 0.00002 -3.14139 D69 3.13773 0.00000 0.00000 0.00004 0.00004 3.13777 D70 -0.00208 0.00000 0.00000 0.00005 0.00005 -0.00203 D71 0.00060 0.00000 0.00001 0.00005 0.00006 0.00066 D72 -3.14032 0.00000 -0.00001 0.00002 0.00001 -3.14031 D73 3.14041 0.00000 0.00001 0.00004 0.00005 3.14046 D74 -0.00052 0.00000 -0.00001 0.00001 0.00000 -0.00052 D75 0.00124 0.00000 -0.00002 -0.00005 -0.00007 0.00117 D76 -3.14026 0.00000 -0.00003 -0.00004 -0.00008 -3.14033 D77 -3.14102 0.00000 0.00000 -0.00002 -0.00002 -3.14104 D78 0.00067 0.00000 -0.00001 -0.00001 -0.00003 0.00064 D79 -0.00216 0.00000 0.00001 0.00001 0.00002 -0.00215 D80 -3.14120 0.00000 -0.00002 -0.00002 -0.00004 -3.14124 D81 3.13934 0.00000 0.00002 0.00000 0.00002 3.13936 D82 0.00030 0.00000 0.00000 -0.00003 -0.00003 0.00026 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007769 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-2.744088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079317 0.651379 0.063515 2 6 0 0.290316 -0.111004 1.100217 3 6 0 1.487247 0.098712 1.996382 4 1 0 2.312096 0.507914 1.393266 5 6 0 1.980743 -1.242572 2.583105 6 1 0 2.240588 -1.949953 1.785272 7 1 0 2.866107 -1.104561 3.212228 8 1 0 1.207520 -1.719017 3.199335 9 14 0 1.103379 1.386328 3.375536 10 6 0 -0.388714 0.810905 4.389291 11 1 0 -0.628417 1.524241 5.186629 12 1 0 -1.271565 0.726919 3.744974 13 1 0 -0.226826 -0.167691 4.856010 14 6 0 0.729650 3.073782 2.603007 15 1 0 0.498500 3.809109 3.382795 16 1 0 1.581542 3.459510 2.030271 17 1 0 -0.129304 3.016849 1.925712 18 6 0 2.624903 1.555285 4.495582 19 6 0 3.825374 2.095888 3.994604 20 6 0 4.960964 2.221987 4.795102 21 6 0 4.923840 1.808881 6.128661 22 6 0 3.747355 1.270838 6.650907 23 6 0 2.615800 1.146347 5.841368 24 1 0 1.710259 0.724280 6.271065 25 1 0 3.709578 0.947842 7.688472 26 1 0 5.806394 1.906695 6.755776 27 1 0 5.873600 2.643361 4.380575 28 1 0 3.879605 2.428812 2.959277 29 6 0 -1.307884 0.432742 -0.774005 30 1 0 -1.963736 1.314463 -0.764547 31 1 0 -1.050094 0.248220 -1.826191 32 1 0 -1.890410 -0.423015 -0.415197 33 1 0 0.559009 1.486674 -0.232142 34 1 0 -0.364225 -0.939522 1.384560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338883 0.000000 3 C 2.548635 1.509879 0.000000 4 H 2.740014 2.134604 1.100714 0.000000 5 C 3.765532 2.517329 1.544935 2.142361 0.000000 6 H 3.887587 2.766694 2.192970 2.489958 1.097472 7 H 4.655453 3.475981 2.197135 2.493115 1.094857 8 H 4.136192 2.798797 2.197608 3.072652 1.097548 9 Si 3.592826 2.842560 1.925454 2.482338 2.882504 10 C 4.339759 3.482672 3.122893 4.045040 3.618481 11 H 5.225867 4.496316 4.084830 4.906031 4.608829 12 H 3.870439 3.183760 3.326148 4.291984 3.975719 13 H 4.864220 3.791652 3.344620 4.346626 3.345867 14 C 3.601595 3.548839 3.129375 3.248275 4.494056 15 H 4.617657 4.541012 4.082500 4.259724 5.325038 16 H 3.809486 3.909071 3.362291 3.106671 4.751270 17 H 3.010934 3.262052 3.336728 3.541001 4.798659 18 C 5.270016 4.444695 3.108354 3.289254 3.449712 19 C 5.725965 5.073902 3.667211 3.402738 4.066977 20 C 7.089370 6.396091 4.940429 4.639723 5.077186 21 C 7.947162 7.102165 5.640086 5.562165 5.526676 22 C 7.643355 6.683618 5.305333 5.503163 5.097563 23 C 6.394704 5.428381 4.141870 4.503936 4.089805 24 H 6.460771 5.426933 4.325966 4.919547 4.188402 25 H 8.519600 7.497840 6.169251 6.463444 5.818209 26 H 9.000209 8.153746 6.676501 6.551581 6.478014 27 H 7.618544 7.037068 5.603544 5.115511 5.786683 28 H 5.217065 4.773863 3.475616 2.932460 4.150451 29 C 1.502870 2.522422 3.949605 4.219831 4.989182 30 H 2.162499 3.254236 4.583673 4.856894 5.770972 31 H 2.162391 3.238766 4.590482 4.662261 5.554307 32 H 2.159525 2.673836 4.182880 4.668858 4.964607 33 H 1.092059 2.097607 2.784670 2.583261 4.170819 34 H 2.087414 1.093489 2.209119 3.042670 2.650892 6 7 8 9 10 6 H 0.000000 7 H 1.772615 0.000000 8 H 1.766390 1.768794 0.000000 9 Si 3.866905 3.055881 3.112083 0.000000 10 C 4.616977 3.955799 3.219388 1.893450 0.000000 11 H 5.645391 4.797974 4.223591 2.509621 1.096382 12 H 4.831283 4.556146 3.525080 2.492321 1.096186 13 H 4.323657 3.625738 2.684870 2.525119 1.096213 14 C 5.309382 4.732246 4.853338 1.893139 3.092275 15 H 6.225251 5.456996 5.576428 2.497158 3.284725 16 H 5.454966 4.886499 5.322006 2.517233 4.057339 17 H 5.505019 5.254867 5.083074 2.506011 3.317033 18 C 4.447490 2.963099 3.796087 1.896862 3.106008 19 C 4.874579 3.431498 4.694583 2.880274 4.423290 20 C 5.819330 4.237905 5.671536 4.194575 5.547513 21 C 6.339850 4.607384 5.902376 4.728020 5.678432 22 C 6.026461 4.271256 5.225259 4.210938 4.736402 23 C 5.116617 3.470103 4.144140 2.902644 3.353827 24 H 5.249295 3.746615 3.957015 3.031617 2.820330 25 H 6.738168 4.996054 5.790059 5.058257 5.263016 26 H 7.231501 5.501789 6.851547 5.815080 6.721635 27 H 6.405693 4.945398 6.495996 5.034406 6.524917 28 H 4.820606 3.684547 4.939853 2.994574 4.783420 29 C 4.981846 5.972902 5.171533 4.893077 5.258090 30 H 5.902062 6.707742 5.913647 5.152925 5.412607 31 H 5.357539 6.523214 5.850022 5.743753 6.275847 32 H 4.923287 6.020563 4.933724 5.158115 5.182737 33 H 4.325283 4.888853 4.740470 3.649897 4.765762 34 H 2.822515 3.715192 2.524164 3.395206 3.477500 11 12 13 14 15 11 H 0.000000 12 H 1.768539 0.000000 13 H 1.770090 1.768108 0.000000 14 C 3.304622 3.288878 4.061775 0.000000 15 H 3.121600 3.572703 4.302488 1.096451 0.000000 16 H 4.311819 4.306679 4.940808 1.096600 1.767631 17 H 3.620853 3.139786 4.328678 1.095342 1.773389 18 C 3.326049 4.053649 3.351255 3.078905 3.292356 19 C 4.645854 5.283482 4.720819 3.532183 3.791771 20 C 5.646356 6.494800 5.712043 4.840956 4.942384 21 C 5.638795 6.725745 5.661787 5.623294 5.578918 22 C 4.621223 5.824933 4.591855 5.361216 5.261029 23 C 3.331131 4.436485 3.283009 4.214208 4.197362 24 H 2.699138 3.907994 2.559354 4.465020 4.396207 25 H 5.040799 6.357025 4.976197 6.265903 6.085780 26 H 6.634402 7.781665 6.656721 6.661899 6.570382 27 H 6.646682 7.424966 6.733739 5.459416 5.589833 28 H 5.108973 5.481634 5.215572 3.234985 3.676473 29 C 6.097721 4.528690 5.764223 4.746668 5.651714 30 H 6.102751 4.600009 6.066654 4.657247 5.430130 31 H 7.140426 5.596078 6.745558 5.546990 6.497047 32 H 6.063406 4.360315 5.533383 5.310544 6.167862 33 H 5.547474 4.443612 5.407749 3.253629 4.297108 34 H 4.538244 3.028506 3.558871 4.334489 5.223671 16 17 18 19 20 16 H 0.000000 17 H 1.770276 0.000000 18 C 3.285184 4.040552 0.000000 19 C 3.279154 4.557188 1.408673 0.000000 20 C 4.538309 5.897121 2.447731 1.395086 0.000000 21 C 5.540066 6.682682 2.831319 2.417272 1.396573 22 C 5.552594 6.356454 2.446678 2.782578 2.412788 23 C 4.576557 5.134856 1.406575 2.403172 2.784146 24 H 5.048008 5.246137 2.163211 3.396659 3.871522 25 H 6.546163 7.226839 3.426376 3.869894 3.400148 26 H 6.526178 7.732688 3.918399 3.403573 2.158333 27 H 4.961027 6.496207 3.427998 2.154978 1.087332 28 H 2.684489 4.181554 2.167385 1.088890 2.140646 29 C 5.037268 3.918562 6.670492 7.201112 8.574078 30 H 4.998122 3.674336 6.984451 7.534847 8.926632 31 H 5.666586 4.752887 7.428246 7.814456 9.158062 32 H 5.754022 4.518187 6.958267 7.646006 9.004698 33 H 3.171146 2.733412 5.159845 5.376398 6.722431 34 H 4.853292 4.000113 4.983714 5.794720 7.069977 21 22 23 24 25 21 C 0.000000 22 C 1.395116 0.000000 23 C 2.418375 1.396877 0.000000 24 H 3.394664 2.143074 1.087559 0.000000 25 H 2.156114 1.087334 2.155817 2.460955 0.000000 26 H 1.087080 2.157535 3.405020 4.290848 2.487159 27 H 2.157361 3.399874 3.871463 4.958854 4.301158 28 H 3.394074 3.871243 3.398289 4.310386 4.958575 29 C 9.400795 9.021483 7.724487 7.669888 9.851587 30 H 9.757021 9.359883 8.039809 7.959044 10.186973 31 H 10.069917 9.794001 8.546162 8.568065 10.661743 32 H 9.707598 9.196921 7.868510 7.680313 9.945279 33 H 7.721100 7.588708 6.421350 6.648182 8.541226 34 H 7.617339 7.037413 5.752786 5.563241 7.739336 26 27 28 29 30 26 H 0.000000 27 H 2.487724 0.000000 28 H 4.289350 2.458075 0.000000 29 C 10.463417 9.112093 6.695650 0.000000 30 H 10.829631 9.469006 7.018067 1.098937 0.000000 31 H 11.109101 9.601989 7.208164 1.098909 1.760314 32 H 10.774563 9.627147 7.267260 1.095628 1.773768 33 H 8.748855 7.131617 4.700972 2.211262 2.584058 34 H 8.661839 7.792536 5.642296 2.726354 3.501078 31 32 33 34 31 H 0.000000 32 H 1.774145 0.000000 33 H 2.581468 3.111283 0.000000 34 H 3.491428 2.415605 3.058188 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2512990 0.2997977 0.2984713 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.8890725240 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000009 -0.000058 0.000007 Rot= 1.000000 0.000006 0.000006 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942498092 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001718428 -0.001735880 -0.001887903 2 6 -0.002860264 0.003345935 0.003033770 3 6 0.002142810 -0.004550031 -0.001790147 4 1 -0.000992428 0.002945500 0.000637386 5 6 0.000004927 0.000000845 0.000000199 6 1 0.000007011 0.000002294 -0.000002201 7 1 0.000004374 0.000002234 -0.000000973 8 1 0.000005449 -0.000000712 -0.000003351 9 14 -0.000000004 -0.000003091 -0.000000820 10 6 -0.000001163 -0.000002824 -0.000000483 11 1 -0.000002672 -0.000006360 -0.000001157 12 1 0.000000145 -0.000006872 -0.000002779 13 1 0.000000798 -0.000005906 -0.000002668 14 6 -0.000004902 -0.000001800 0.000001615 15 1 -0.000005197 -0.000002167 0.000002004 16 1 -0.000003971 0.000001591 0.000002052 17 1 -0.000002918 -0.000001782 0.000000882 18 6 -0.000002150 0.000001692 0.000001970 19 6 -0.000002506 0.000002935 0.000002901 20 6 -0.000004145 0.000005256 0.000002484 21 6 -0.000004185 0.000003775 0.000003870 22 6 -0.000003766 0.000000945 0.000001669 23 6 -0.000002169 -0.000000255 0.000001527 24 1 -0.000001805 -0.000002823 -0.000000468 25 1 -0.000002596 -0.000000167 0.000001902 26 1 -0.000004467 0.000004677 0.000004153 27 1 -0.000003957 0.000007324 0.000005493 28 1 -0.000003790 0.000005123 0.000004188 29 6 0.000003487 -0.000000048 -0.000002015 30 1 0.000002386 -0.000003688 -0.000002390 31 1 0.000005534 -0.000000500 -0.000002841 32 1 0.000005843 -0.000003226 -0.000004068 33 1 0.000001732 0.000000768 -0.000000200 34 1 0.000006132 -0.000002760 -0.000003603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004550031 RMS 0.000867031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454763 RMS 0.000295194 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 66 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.54D-08 DEPred=-2.74D-08 R= 9.26D-01 Trust test= 9.26D-01 RLast= 5.91D-03 DXMaxT set to 4.68D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00059 0.00141 0.00155 0.00187 0.00250 Eigenvalues --- 0.00310 0.01110 0.01216 0.01983 0.02023 Eigenvalues --- 0.02061 0.02143 0.02187 0.02405 0.02435 Eigenvalues --- 0.02520 0.02642 0.02735 0.02743 0.03108 Eigenvalues --- 0.03132 0.03507 0.03800 0.03917 0.04387 Eigenvalues --- 0.04738 0.04877 0.05041 0.05285 0.05365 Eigenvalues --- 0.06948 0.07079 0.08367 0.08652 0.11322 Eigenvalues --- 0.11640 0.11885 0.12076 0.12234 0.12754 Eigenvalues --- 0.13055 0.13219 0.13312 0.13895 0.14047 Eigenvalues --- 0.14435 0.14604 0.14956 0.15105 0.15826 Eigenvalues --- 0.15908 0.16017 0.16125 0.16326 0.16664 Eigenvalues --- 0.16800 0.17030 0.18558 0.18728 0.19278 Eigenvalues --- 0.19589 0.19833 0.21468 0.21985 0.22297 Eigenvalues --- 0.27884 0.30108 0.31615 0.32563 0.33392 Eigenvalues --- 0.33660 0.33708 0.33811 0.33889 0.33936 Eigenvalues --- 0.34001 0.34046 0.34125 0.34191 0.34329 Eigenvalues --- 0.34550 0.34631 0.35082 0.35136 0.35148 Eigenvalues --- 0.35281 0.35351 0.35601 0.36529 0.41491 Eigenvalues --- 0.41931 0.46381 0.47040 0.50848 0.67029 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.84721515D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83460 0.15231 0.01309 Iteration 1 RMS(Cart)= 0.00031570 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R2 2.84001 0.00000 0.00000 0.00000 0.00000 2.84001 R3 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R4 2.85326 0.00000 0.00000 0.00002 0.00001 2.85327 R5 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R6 2.08005 0.00000 0.00000 -0.00001 0.00000 2.08004 R7 2.91950 0.00000 0.00000 0.00000 0.00000 2.91951 R8 3.63858 0.00000 0.00001 0.00000 0.00000 3.63858 R9 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 R10 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R11 2.07407 0.00000 0.00000 0.00000 0.00000 2.07406 R12 3.57810 0.00000 0.00000 0.00000 0.00000 3.57810 R13 3.57751 0.00000 0.00000 0.00001 0.00000 3.57752 R14 3.58455 0.00000 0.00000 0.00000 0.00000 3.58455 R15 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R16 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 R17 2.07154 0.00000 0.00000 0.00000 0.00000 2.07155 R18 2.07199 0.00000 0.00000 0.00000 0.00000 2.07199 R19 2.07227 0.00000 0.00000 0.00000 0.00000 2.07228 R20 2.06990 0.00000 0.00000 0.00000 0.00000 2.06989 R21 2.66201 0.00000 0.00000 0.00000 0.00000 2.66200 R22 2.65804 0.00000 0.00000 0.00000 0.00000 2.65804 R23 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R24 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R25 2.63914 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63972 0.00000 0.00000 0.00000 0.00000 2.63971 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R33 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R34 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 A1 2.18261 0.00000 0.00000 0.00000 0.00000 2.18261 A2 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A3 2.02443 0.00000 0.00000 0.00000 0.00000 2.02442 A4 2.21347 0.00002 0.00000 0.00001 0.00001 2.21348 A5 2.05729 0.00007 0.00000 0.00000 0.00000 2.05729 A6 2.01022 -0.00002 0.00000 -0.00001 -0.00001 2.01021 A7 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 A8 1.93697 0.00029 0.00000 0.00000 0.00001 1.93697 A9 1.93904 -0.00028 0.00000 -0.00001 -0.00002 1.93902 A10 1.86656 0.00085 0.00000 0.00001 0.00001 1.86658 A11 1.86843 -0.00085 -0.00001 0.00001 0.00000 1.86843 A12 1.95222 0.00000 0.00000 0.00000 0.00000 1.95223 A13 1.93814 0.00000 0.00000 0.00000 0.00000 1.93814 A14 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A15 1.94450 0.00000 0.00000 0.00000 0.00000 1.94450 A16 1.88338 0.00000 0.00000 0.00000 0.00000 1.88338 A17 1.87043 0.00000 0.00000 0.00000 0.00000 1.87042 A18 1.87737 0.00000 0.00000 0.00000 0.00000 1.87737 A19 1.91492 0.00000 -0.00001 0.00000 0.00000 1.91491 A20 1.92106 0.00000 -0.00002 0.00000 -0.00001 1.92105 A21 1.89926 0.00000 0.00000 0.00002 0.00003 1.89929 A22 1.91113 0.00000 0.00001 -0.00001 0.00000 1.91112 A23 1.92093 0.00000 -0.00001 0.00000 -0.00001 1.92093 A24 1.89643 0.00000 0.00001 -0.00001 0.00000 1.89643 A25 1.94328 0.00000 0.00000 0.00000 0.00000 1.94328 A26 1.92117 0.00000 0.00000 0.00000 -0.00001 1.92117 A27 1.96370 0.00000 0.00001 0.00000 0.00001 1.96370 A28 1.87678 0.00000 0.00000 0.00001 0.00001 1.87679 A29 1.87914 0.00000 0.00000 0.00000 0.00000 1.87914 A30 1.87632 0.00000 0.00000 -0.00001 -0.00001 1.87631 A31 1.92749 0.00000 0.00001 0.00000 0.00001 1.92750 A32 1.95336 0.00000 0.00000 0.00001 0.00001 1.95337 A33 1.93992 0.00000 -0.00002 0.00001 -0.00001 1.93992 A34 1.87478 0.00000 0.00001 -0.00001 0.00000 1.87477 A35 1.88525 0.00000 0.00000 0.00000 0.00000 1.88525 A36 1.88024 0.00000 -0.00001 0.00000 -0.00001 1.88023 A37 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A38 2.13396 0.00000 0.00000 -0.00001 0.00000 2.13396 A39 2.04582 0.00000 0.00000 0.00000 0.00000 2.04582 A40 2.12270 0.00000 0.00000 0.00000 0.00000 2.12270 A41 2.09200 0.00000 0.00000 -0.00001 0.00000 2.09199 A42 2.06849 0.00000 -0.00001 0.00001 0.00000 2.06849 A43 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A44 2.09381 0.00000 0.00000 0.00001 0.00000 2.09381 A45 2.09552 0.00000 0.00000 -0.00001 0.00000 2.09552 A46 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A51 2.09254 0.00000 0.00000 0.00001 0.00001 2.09254 A52 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A53 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A54 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A55 1.94589 0.00000 0.00000 0.00001 0.00000 1.94589 A56 1.94577 0.00000 0.00000 -0.00001 0.00000 1.94576 A57 1.94525 0.00000 0.00000 -0.00001 0.00000 1.94525 A58 1.85768 0.00000 0.00000 0.00000 0.00000 1.85769 A59 1.88236 0.00000 0.00000 0.00001 0.00000 1.88236 A60 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 D1 -3.10218 -0.00063 -0.00002 0.00002 0.00000 -3.10218 D2 -0.03570 0.00063 0.00002 0.00001 0.00002 -0.03568 D3 0.06977 -0.00063 -0.00003 0.00003 0.00000 0.06977 D4 3.13625 0.00063 0.00001 0.00001 0.00003 3.13627 D5 2.13071 0.00000 0.00001 -0.00002 0.00000 2.13071 D6 -2.07898 0.00000 0.00001 -0.00001 0.00000 -2.07898 D7 0.02622 0.00000 0.00002 -0.00002 -0.00001 0.02621 D8 -1.04044 0.00000 0.00002 -0.00003 -0.00001 -1.04045 D9 1.03305 0.00000 0.00002 -0.00002 -0.00001 1.03305 D10 3.13825 0.00000 0.00002 -0.00003 -0.00001 3.13824 D11 -0.61087 0.00245 0.00000 0.00000 0.00000 -0.61087 D12 -2.65885 0.00125 -0.00001 -0.00001 -0.00002 -2.65887 D13 1.44060 0.00125 -0.00001 0.00000 -0.00001 1.44058 D14 2.60409 0.00123 -0.00004 0.00002 -0.00002 2.60407 D15 0.55611 0.00003 -0.00004 0.00001 -0.00004 0.55607 D16 -1.62763 0.00003 -0.00005 0.00001 -0.00004 -1.62766 D17 1.01212 0.00028 -0.00002 0.00002 0.00001 1.01213 D18 3.11357 0.00028 -0.00001 0.00002 0.00001 3.11358 D19 -1.07146 0.00028 -0.00001 0.00002 0.00001 -1.07145 D20 -1.05438 -0.00039 -0.00002 0.00003 0.00000 -1.05438 D21 1.04707 -0.00039 -0.00002 0.00002 0.00000 1.04707 D22 -3.13796 -0.00039 -0.00002 0.00003 0.00001 -3.13796 D23 -3.09476 0.00012 -0.00002 0.00001 -0.00001 -3.09476 D24 -0.99331 0.00012 -0.00001 0.00001 -0.00001 -0.99332 D25 1.10484 0.00012 -0.00001 0.00001 0.00000 1.10484 D26 1.00534 0.00028 0.00000 -0.00007 -0.00007 1.00528 D27 -1.09882 0.00028 0.00000 -0.00005 -0.00005 -1.09887 D28 3.10797 0.00028 -0.00001 -0.00005 -0.00006 3.10791 D29 3.07412 -0.00040 0.00000 -0.00008 -0.00008 3.07404 D30 0.96996 -0.00040 0.00000 -0.00007 -0.00007 0.96989 D31 -1.10643 -0.00040 -0.00001 -0.00007 -0.00008 -1.10651 D32 -1.16981 0.00012 0.00000 -0.00007 -0.00007 -1.16987 D33 3.00922 0.00012 0.00000 -0.00005 -0.00005 3.00917 D34 0.93282 0.00012 -0.00001 -0.00005 -0.00006 0.93276 D35 3.13744 0.00000 -0.00003 0.00002 0.00000 3.13744 D36 -1.06617 0.00000 -0.00003 0.00003 0.00001 -1.06616 D37 1.02607 0.00000 -0.00003 0.00002 -0.00001 1.02606 D38 -1.03557 0.00000 -0.00004 0.00002 -0.00003 -1.03560 D39 1.04401 0.00000 -0.00004 0.00003 -0.00002 1.04399 D40 3.13624 0.00000 -0.00004 0.00001 -0.00003 3.13621 D41 1.04801 0.00000 -0.00003 -0.00001 -0.00003 1.04798 D42 3.12759 0.00000 -0.00003 0.00000 -0.00002 3.12757 D43 -1.06336 0.00000 -0.00003 -0.00001 -0.00004 -1.06340 D44 3.12995 0.00000 0.00001 0.00011 0.00012 3.13008 D45 -1.06545 0.00000 0.00003 0.00010 0.00013 -1.06532 D46 1.03778 0.00000 0.00001 0.00011 0.00012 1.03790 D47 1.02351 0.00000 0.00002 0.00012 0.00014 1.02365 D48 3.11129 0.00000 0.00004 0.00011 0.00015 3.11144 D49 -1.06866 0.00000 0.00002 0.00012 0.00014 -1.06852 D50 -1.07510 0.00000 0.00001 0.00013 0.00015 -1.07496 D51 1.01268 0.00000 0.00003 0.00013 0.00016 1.01284 D52 3.11591 0.00000 0.00001 0.00013 0.00015 3.11606 D53 1.15175 0.00000 0.00028 0.00019 0.00046 1.15221 D54 -1.98207 0.00000 0.00032 0.00018 0.00050 -1.98156 D55 -3.03252 0.00000 0.00027 0.00020 0.00047 -3.03205 D56 0.11684 0.00000 0.00031 0.00020 0.00051 0.11736 D57 -0.94000 0.00000 0.00028 0.00018 0.00046 -0.93954 D58 2.20936 0.00000 0.00033 0.00018 0.00050 2.20987 D59 -3.13356 0.00000 0.00005 0.00000 0.00005 -3.13351 D60 0.01030 0.00000 0.00006 0.00001 0.00007 0.01037 D61 0.00064 0.00000 0.00001 0.00000 0.00001 0.00065 D62 -3.13869 0.00000 0.00001 0.00002 0.00003 -3.13866 D63 3.13529 0.00000 -0.00005 0.00000 -0.00005 3.13524 D64 -0.00883 0.00000 -0.00005 0.00001 -0.00005 -0.00888 D65 0.00122 0.00000 -0.00001 0.00000 -0.00001 0.00121 D66 3.14029 0.00000 -0.00001 0.00000 -0.00001 3.14028 D67 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D68 -3.14139 0.00000 0.00000 0.00001 0.00000 -3.14138 D69 3.13777 0.00000 -0.00001 -0.00002 -0.00002 3.13775 D70 -0.00203 0.00000 -0.00001 -0.00001 -0.00002 -0.00204 D71 0.00066 0.00000 -0.00001 0.00000 0.00000 0.00065 D72 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14032 D73 3.14046 0.00000 -0.00001 0.00000 -0.00001 3.14045 D74 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D75 0.00117 0.00000 0.00001 0.00000 0.00000 0.00118 D76 -3.14033 0.00000 0.00001 0.00000 0.00000 -3.14033 D77 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D78 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D79 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00214 D80 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D81 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D82 0.00026 0.00000 0.00000 0.00000 0.00000 0.00027 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-8.547807D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3389 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0935 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5449 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9255 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0975 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8935 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8931 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8969 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0962 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0953 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.0543 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.9336 -DE/DX = 0.0 ! ! A3 A(29,1,33) 115.991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.8227 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.874 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.177 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.6917 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.98 -DE/DX = 0.0003 ! ! A9 A(2,3,9) 111.0986 -DE/DX = -0.0003 ! ! A10 A(4,3,5) 106.9461 -DE/DX = 0.0009 ! ! A11 A(4,3,9) 107.0532 -DE/DX = -0.0008 ! ! A12 A(5,3,9) 111.8541 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0472 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5365 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.4116 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9096 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1676 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5654 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7167 -DE/DX = 0.0 ! ! A20 A(3,9,14) 110.0687 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.8196 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.4994 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.0614 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.6574 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3416 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.0751 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5115 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5313 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6666 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.5053 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.4373 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.9193 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.1495 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4167 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.017 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7298 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5147 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2671 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2167 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6217 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8627 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5155 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9692 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9663 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0645 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6001 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1757 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2241 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0359 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0704 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8936 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5562 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7518 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6918 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4911 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4842 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4547 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4374 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8515 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.887 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.742 -DE/DX = -0.0006 ! ! D2 D(29,1,2,34) -2.0457 -DE/DX = 0.0006 ! ! D3 D(33,1,2,3) 3.9975 -DE/DX = -0.0006 ! ! D4 D(33,1,2,34) 179.6937 -DE/DX = 0.0006 ! ! D5 D(2,1,29,30) 122.0809 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.1169 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.5023 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6127 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1895 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.8087 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -35.0001 -DE/DX = 0.0025 ! ! D12 D(1,2,3,5) -152.3408 -DE/DX = 0.0013 ! ! D13 D(1,2,3,9) 82.5402 -DE/DX = 0.0013 ! ! D14 D(34,2,3,4) 149.2035 -DE/DX = 0.0012 ! ! D15 D(34,2,3,5) 31.8628 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -93.2562 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 57.9904 -DE/DX = 0.0003 ! ! D18 D(2,3,5,7) 178.3943 -DE/DX = 0.0003 ! ! D19 D(2,3,5,8) -61.3903 -DE/DX = 0.0003 ! ! D20 D(4,3,5,6) -60.4114 -DE/DX = -0.0004 ! ! D21 D(4,3,5,7) 59.9926 -DE/DX = -0.0004 ! ! D22 D(4,3,5,8) -179.7921 -DE/DX = -0.0004 ! ! D23 D(9,3,5,6) -177.3166 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.9126 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 63.3027 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 57.602 -DE/DX = 0.0003 ! ! D27 D(2,3,9,14) -62.9576 -DE/DX = 0.0003 ! ! D28 D(2,3,9,18) 178.0736 -DE/DX = 0.0003 ! ! D29 D(4,3,9,10) 176.1344 -DE/DX = -0.0004 ! ! D30 D(4,3,9,14) 55.5748 -DE/DX = -0.0004 ! ! D31 D(4,3,9,18) -63.394 -DE/DX = -0.0004 ! ! D32 D(5,3,9,10) -67.0251 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 172.4153 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 53.4466 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) 179.7621 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.0869 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.7894 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.3339 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.8172 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.6934 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 60.0468 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 179.1978 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -60.9259 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 179.3332 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.0458 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 59.4606 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 58.6428 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 178.2638 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -61.2298 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -61.5989 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 58.0221 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 178.5285 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.9906 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.5641 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.7507 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.6946 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.8581 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 126.5872 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.5396 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.59 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0369 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8335 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6386 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5062 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.07 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9252 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0909 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9882 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7811 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1161 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0377 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9268 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9349 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0296 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0671 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9277 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9685 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0367 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1229 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9796 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8719 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00756507 RMS(Int)= 0.00512570 Iteration 2 RMS(Cart)= 0.00013876 RMS(Int)= 0.00512553 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00512553 Iteration 1 RMS(Cart)= 0.00451951 RMS(Int)= 0.00311208 Iteration 2 RMS(Cart)= 0.00271802 RMS(Int)= 0.00346339 Iteration 3 RMS(Cart)= 0.00164099 RMS(Int)= 0.00395627 Iteration 4 RMS(Cart)= 0.00099306 RMS(Int)= 0.00432482 Iteration 5 RMS(Cart)= 0.00060181 RMS(Int)= 0.00456773 Iteration 6 RMS(Cart)= 0.00036502 RMS(Int)= 0.00472113 Iteration 7 RMS(Cart)= 0.00022152 RMS(Int)= 0.00481624 Iteration 8 RMS(Cart)= 0.00013447 RMS(Int)= 0.00487468 Iteration 9 RMS(Cart)= 0.00008164 RMS(Int)= 0.00491041 Iteration 10 RMS(Cart)= 0.00004958 RMS(Int)= 0.00493219 Iteration 11 RMS(Cart)= 0.00003011 RMS(Int)= 0.00494545 Iteration 12 RMS(Cart)= 0.00001828 RMS(Int)= 0.00495352 Iteration 13 RMS(Cart)= 0.00001110 RMS(Int)= 0.00495842 Iteration 14 RMS(Cart)= 0.00000674 RMS(Int)= 0.00496140 Iteration 15 RMS(Cart)= 0.00000410 RMS(Int)= 0.00496321 Iteration 16 RMS(Cart)= 0.00000249 RMS(Int)= 0.00496431 Iteration 17 RMS(Cart)= 0.00000151 RMS(Int)= 0.00496498 Iteration 18 RMS(Cart)= 0.00000092 RMS(Int)= 0.00496539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067850 0.648911 0.052943 2 6 0 0.273715 -0.095046 1.112477 3 6 0 1.478067 0.096152 2.002856 4 1 0 2.290044 0.540329 1.406955 5 6 0 1.970820 -1.246604 2.586834 6 1 0 2.232218 -1.951785 1.787561 7 1 0 2.855049 -1.110105 3.217881 8 1 0 1.196617 -1.724868 3.200418 9 14 0 1.098375 1.382942 3.383938 10 6 0 -0.388197 0.804967 4.404336 11 1 0 -0.625437 1.517791 5.202868 12 1 0 -1.273812 0.719659 3.763995 13 1 0 -0.222640 -0.173445 4.870156 14 6 0 0.718428 3.069897 2.613347 15 1 0 0.489745 3.804779 3.394281 16 1 0 1.567041 3.457028 2.036699 17 1 0 -0.143569 3.011687 1.940036 18 6 0 2.624657 1.554213 4.497143 19 6 0 3.821813 2.097349 3.990997 20 6 0 4.960807 2.225138 4.786377 21 6 0 4.930542 1.811227 6.119861 22 6 0 3.757461 1.270693 6.647170 23 6 0 2.622459 1.144523 5.842732 24 1 0 1.719677 0.720526 6.276318 25 1 0 3.725029 0.947059 7.684719 26 1 0 5.815766 1.910349 6.742998 27 1 0 5.870751 2.648458 4.367931 28 1 0 3.870685 2.430964 2.955626 29 6 0 -1.290285 0.434214 -0.794515 30 1 0 -1.928362 1.328771 -0.814762 31 1 0 -1.023430 0.218876 -1.838602 32 1 0 -1.894244 -0.400814 -0.422417 33 1 0 0.590721 1.463919 -0.254830 34 1 0 -0.388787 -0.917125 1.397087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338936 0.000000 3 C 2.549032 1.509899 0.000000 4 H 2.721176 2.134479 1.100771 0.000000 5 C 3.764274 2.525862 1.544937 2.164983 0.000000 6 H 3.881086 2.781897 2.192976 2.521674 1.097473 7 H 4.653419 3.482292 2.197139 2.514481 1.094858 8 H 4.140084 2.804918 2.197608 3.089208 1.097548 9 Si 3.604776 2.832675 1.925456 2.457343 2.882889 10 C 4.365959 3.476275 3.122895 4.028313 3.616245 11 H 5.252388 4.487875 4.084833 4.885122 4.607176 12 H 3.902724 3.176340 3.326141 4.276549 3.972347 13 H 4.889352 3.791130 3.344622 4.337835 3.343127 14 C 3.610412 3.530899 3.129362 3.213110 4.494594 15 H 4.629790 4.523487 4.082494 4.224592 5.325601 16 H 3.807055 3.891543 3.362223 3.070251 4.752877 17 H 3.024825 3.242032 3.336764 3.509168 4.798128 18 C 5.274474 4.438800 3.108388 3.269433 3.452732 19 C 5.721513 5.067689 3.667511 3.383475 4.071838 20 C 7.083592 6.391371 4.940652 4.625154 5.082421 21 C 7.946219 7.098860 5.640106 5.549676 5.531055 22 C 7.648754 6.680910 5.305170 5.490592 5.100509 23 C 6.403518 5.424799 4.141662 4.489062 4.091821 24 H 6.475397 5.424133 4.325586 4.905965 4.188671 25 H 8.527533 7.496127 6.168991 6.452514 5.820467 26 H 8.998055 8.150994 6.676517 6.540721 6.482566 27 H 7.608173 7.032184 5.603884 5.102260 5.792519 28 H 5.207047 4.766143 3.476167 2.910552 4.155719 29 C 1.502874 2.522466 3.950107 4.204342 4.989337 30 H 2.162551 3.254328 4.589345 4.832454 5.779882 31 H 2.162408 3.238827 4.585777 4.649309 5.540546 32 H 2.159538 2.673844 4.183469 4.662684 4.970883 33 H 1.092098 2.097711 2.784837 2.549950 4.162531 34 H 2.088586 1.093492 2.208808 3.049656 2.663043 6 7 8 9 10 6 H 0.000000 7 H 1.772615 0.000000 8 H 1.766388 1.768795 0.000000 9 Si 3.867095 3.054302 3.114773 0.000000 10 C 4.616684 3.948901 3.218869 1.893454 0.000000 11 H 5.645217 4.791638 4.224278 2.509625 1.096382 12 H 4.830647 4.549041 3.520845 2.492320 1.096188 13 H 4.323333 3.616561 2.685000 2.525127 1.096215 14 C 5.309498 4.733183 4.854182 1.893142 3.092276 15 H 6.225415 5.457276 5.578014 2.497164 3.284793 16 H 5.455253 4.890077 5.323861 2.517247 4.057350 17 H 5.504877 5.254880 5.081300 2.506010 3.316961 18 C 4.448356 2.964487 3.804361 1.896864 3.106006 19 C 4.876210 3.438037 4.703829 2.880279 4.423266 20 C 5.821064 4.244789 5.682160 4.194581 5.547494 21 C 6.341139 4.611219 5.913486 4.728024 5.678431 22 C 6.027150 4.271131 5.235590 4.210941 4.736421 23 C 5.117014 3.468038 4.153102 2.902644 3.353854 24 H 5.249084 3.740897 3.964177 3.031612 2.820386 25 H 6.738565 4.994139 5.800088 5.058263 5.263054 26 H 7.232860 5.505945 6.863032 5.815085 6.721634 27 H 6.407767 4.954177 6.506658 5.034416 6.524892 28 H 4.822597 3.693164 4.947878 2.994579 4.783378 29 C 4.976760 5.972273 5.177433 4.905635 5.289544 30 H 5.902928 6.715009 5.933960 5.176210 5.466760 31 H 5.334798 6.509747 5.839390 5.756043 6.302484 32 H 4.931247 6.025832 4.942821 5.160028 5.198041 33 H 4.304986 4.879806 4.740697 3.674901 4.806280 34 H 2.844759 3.724917 2.533368 3.383716 3.465422 11 12 13 14 15 11 H 0.000000 12 H 1.768548 0.000000 13 H 1.770092 1.768103 0.000000 14 C 3.304636 3.288865 4.061781 0.000000 15 H 3.121687 3.572784 4.302553 1.096451 0.000000 16 H 4.311870 4.306644 4.940827 1.096602 1.767633 17 H 3.620772 3.139693 4.328616 1.095342 1.773389 18 C 3.326031 4.053646 3.351275 3.078910 3.292293 19 C 4.645702 5.283460 4.720913 3.531963 3.791314 20 C 5.646231 6.494783 5.712122 4.840812 4.942023 21 C 5.638784 6.725745 5.661799 5.623326 5.578864 22 C 4.621348 5.824950 4.591787 5.361397 5.261259 23 C 3.331303 4.436506 3.282915 4.214418 4.197659 24 H 2.699534 3.908035 2.559115 4.465355 4.396759 25 H 5.041019 6.357059 4.976081 6.266171 6.086171 26 H 6.634395 7.781665 6.656732 6.661938 6.570332 27 H 6.646501 7.424943 6.733853 5.459176 5.589302 28 H 5.108727 5.481594 5.215715 3.234519 3.675669 29 C 6.130642 4.567469 5.796345 4.753449 5.663500 30 H 6.159969 4.665241 6.122454 4.667864 5.449211 31 H 7.171323 5.630504 6.767763 5.566169 6.521615 32 H 6.077397 4.377950 5.554933 5.299788 6.159351 33 H 5.591816 4.492367 5.441323 3.289667 4.336569 34 H 4.524245 3.010745 3.555682 4.312952 5.201633 16 17 18 19 20 16 H 0.000000 17 H 1.770270 0.000000 18 C 3.285276 4.040556 0.000000 19 C 3.279025 4.557050 1.408674 0.000000 20 C 4.538275 5.897031 2.447733 1.395087 0.000000 21 C 5.540219 6.682713 2.831321 2.417274 1.396574 22 C 5.552878 6.356587 2.446681 2.782581 2.412791 23 C 4.576841 5.135002 1.406578 2.403175 2.784149 24 H 5.048377 5.246374 2.163213 3.396661 3.871525 25 H 6.546525 7.227041 3.426383 3.869899 3.400150 26 H 6.526342 7.732726 3.918402 3.403576 2.158336 27 H 4.960882 6.496049 3.428001 2.154982 1.087334 28 H 2.684029 4.181255 2.167383 1.088890 2.140649 29 C 5.031648 3.928880 6.677036 7.197270 8.569126 30 H 4.987799 3.688714 6.999796 7.533295 8.923950 31 H 5.675748 4.780382 7.431912 7.809562 9.150220 32 H 5.736783 4.504577 6.960220 7.641488 9.001049 33 H 3.190107 2.784278 5.169747 5.372916 6.714974 34 H 4.834002 3.973725 4.979830 5.791767 7.069601 21 22 23 24 25 21 C 0.000000 22 C 1.395117 0.000000 23 C 2.418376 1.396878 0.000000 24 H 3.394667 2.143077 1.087560 0.000000 25 H 2.156114 1.087335 2.155822 2.460965 0.000000 26 H 1.087081 2.157536 3.405022 4.290852 2.487156 27 H 2.157362 3.399877 3.871467 4.958859 4.301159 28 H 3.394077 3.871246 3.398291 4.310386 4.958579 29 C 9.402312 9.030953 7.737387 7.690158 9.864776 30 H 9.765569 9.381492 8.066359 7.997598 10.215073 31 H 10.065908 9.796508 8.552907 8.580688 10.666384 32 H 9.709389 9.204062 7.876596 7.693561 9.955835 33 H 7.719544 7.596261 6.435078 6.669562 8.551460 34 H 7.618646 7.038557 5.751674 5.561871 7.741639 26 27 28 29 30 26 H 0.000000 27 H 2.487724 0.000000 28 H 4.289355 2.458083 0.000000 29 C 10.463701 9.101328 6.684773 0.000000 30 H 10.836489 9.456640 7.004256 1.098992 0.000000 31 H 11.103132 9.589247 7.199327 1.098954 1.760402 32 H 10.776312 9.619805 7.257034 1.095671 1.773855 33 H 8.744712 7.117006 4.690455 2.211275 2.584099 34 H 8.664286 7.792375 5.637539 2.727992 3.508079 31 32 33 34 31 H 0.000000 32 H 1.774236 0.000000 33 H 2.581463 3.111329 0.000000 34 H 3.487543 2.417349 3.059025 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2482670 0.2997103 0.2982947 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.7715366889 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003337 0.000598 0.002304 Rot= 1.000000 -0.000180 -0.000251 -0.000168 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942846959 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001422760 -0.001596321 -0.001401625 2 6 -0.000245834 0.000540798 0.001224932 3 6 -0.000455606 -0.000572304 -0.000058113 4 1 0.000116440 -0.000216886 0.000124856 5 6 0.000632729 0.000780534 -0.001780317 6 1 0.000063727 -0.000118599 0.000034745 7 1 -0.000021948 0.000085247 -0.000046100 8 1 -0.000100749 0.000341561 -0.000160751 9 14 -0.000634688 -0.000388776 0.001008908 10 6 -0.000010746 0.000228971 0.000199632 11 1 -0.000097774 -0.000050597 0.000047492 12 1 -0.000002529 -0.000002332 -0.000014934 13 1 0.000015644 -0.000008257 -0.000006502 14 6 0.000035853 -0.000078529 -0.000102950 15 1 0.000042494 -0.000040670 0.000024039 16 1 -0.000008479 0.000055985 -0.000016899 17 1 0.000029129 -0.000028802 -0.000032005 18 6 0.000005811 0.000065849 -0.000015485 19 6 0.000001290 -0.000016826 0.000037376 20 6 0.000008411 0.000002243 -0.000003040 21 6 0.000000116 0.000007194 0.000001760 22 6 -0.000005121 -0.000004764 -0.000004424 23 6 0.000013018 -0.000013062 0.000012218 24 1 -0.000003404 0.000002481 0.000007423 25 1 -0.000003242 0.000000977 0.000003105 26 1 -0.000005114 0.000006825 0.000003089 27 1 -0.000002364 0.000007175 0.000006703 28 1 0.000011354 0.000023237 0.000002903 29 6 -0.000196631 0.000231608 0.000208079 30 1 -0.000052143 -0.000063249 -0.000045336 31 1 0.000075617 0.000014532 0.000058450 32 1 0.000014011 0.000021406 -0.000021071 33 1 -0.000057176 0.000067319 0.000133186 34 1 -0.000584855 0.000716032 0.000570656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780317 RMS 0.000401496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001515075 RMS 0.000267237 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 67 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00059 0.00141 0.00155 0.00187 0.00250 Eigenvalues --- 0.00310 0.01109 0.01216 0.01984 0.02023 Eigenvalues --- 0.02061 0.02143 0.02187 0.02402 0.02434 Eigenvalues --- 0.02520 0.02642 0.02734 0.02742 0.03105 Eigenvalues --- 0.03130 0.03508 0.03795 0.03916 0.04392 Eigenvalues --- 0.04744 0.04876 0.05040 0.05284 0.05364 Eigenvalues --- 0.06948 0.07079 0.08369 0.08652 0.11321 Eigenvalues --- 0.11633 0.11893 0.12076 0.12233 0.12752 Eigenvalues --- 0.13056 0.13219 0.13309 0.13898 0.14043 Eigenvalues --- 0.14439 0.14613 0.14958 0.15101 0.15827 Eigenvalues --- 0.15906 0.16017 0.16124 0.16328 0.16660 Eigenvalues --- 0.16802 0.17026 0.18551 0.18729 0.19276 Eigenvalues --- 0.19592 0.19825 0.21468 0.21984 0.22297 Eigenvalues --- 0.27887 0.30107 0.31615 0.32564 0.33392 Eigenvalues --- 0.33660 0.33708 0.33811 0.33889 0.33936 Eigenvalues --- 0.34001 0.34046 0.34125 0.34191 0.34329 Eigenvalues --- 0.34549 0.34631 0.35082 0.35136 0.35148 Eigenvalues --- 0.35281 0.35350 0.35601 0.36528 0.41491 Eigenvalues --- 0.41931 0.46381 0.47040 0.50848 0.67028 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.10451737D-04 EMin= 5.88547004D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350158 RMS(Int)= 0.00038908 Iteration 2 RMS(Cart)= 0.00051149 RMS(Int)= 0.00004072 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004072 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53022 -0.00020 0.00000 -0.00028 -0.00028 2.52994 R2 2.84002 -0.00001 0.00000 -0.00019 -0.00019 2.83983 R3 2.06377 -0.00002 0.00000 -0.00004 -0.00004 2.06373 R4 2.85330 -0.00071 0.00000 -0.00246 -0.00246 2.85084 R5 2.06640 -0.00003 0.00000 0.00014 0.00014 2.06654 R6 2.08016 -0.00007 0.00000 -0.00027 -0.00027 2.07989 R7 2.91951 -0.00150 0.00000 -0.00063 -0.00063 2.91888 R8 3.63858 0.00077 0.00000 0.00074 0.00074 3.63933 R9 2.07392 0.00006 0.00000 -0.00009 -0.00009 2.07383 R10 2.06898 -0.00004 0.00000 0.00016 0.00016 2.06914 R11 2.07407 -0.00016 0.00000 -0.00001 -0.00001 2.07405 R12 3.57811 0.00014 0.00000 0.00031 0.00031 3.57841 R13 3.57752 -0.00005 0.00000 -0.00031 -0.00031 3.57720 R14 3.58455 0.00006 0.00000 -0.00026 -0.00026 3.58430 R15 2.07186 0.00003 0.00000 0.00000 0.00000 2.07186 R16 2.07149 0.00001 0.00000 -0.00001 -0.00001 2.07148 R17 2.07155 0.00000 0.00000 0.00010 0.00010 2.07165 R18 2.07199 -0.00002 0.00000 -0.00006 -0.00006 2.07193 R19 2.07228 0.00003 0.00000 0.00007 0.00007 2.07235 R20 2.06990 0.00000 0.00000 0.00013 0.00013 2.07003 R21 2.66201 0.00002 0.00000 -0.00005 -0.00005 2.66195 R22 2.65805 0.00002 0.00000 0.00004 0.00004 2.65808 R23 2.63633 0.00000 0.00000 -0.00001 -0.00001 2.63632 R24 2.05770 0.00001 0.00000 0.00002 0.00002 2.05772 R25 2.63914 -0.00001 0.00000 0.00003 0.00003 2.63918 R26 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63639 0.00000 0.00000 0.00001 0.00001 2.63640 R28 2.05429 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.63972 0.00000 0.00000 -0.00005 -0.00005 2.63967 R30 2.05477 0.00000 0.00000 0.00000 0.00000 2.05477 R31 2.05519 0.00000 0.00000 -0.00003 -0.00003 2.05516 R32 2.07679 -0.00002 0.00000 -0.00010 -0.00010 2.07670 R33 2.07672 -0.00004 0.00000 -0.00009 -0.00009 2.07663 R34 2.07052 -0.00003 0.00000 -0.00013 -0.00013 2.07039 A1 2.18260 0.00003 0.00000 0.00092 0.00092 2.18352 A2 2.07582 -0.00007 0.00000 -0.00166 -0.00166 2.07416 A3 2.02439 0.00004 0.00000 0.00083 0.00082 2.02522 A4 2.21400 -0.00019 0.00000 -0.00217 -0.00238 2.21162 A5 2.05910 0.00004 0.00000 0.00046 0.00025 2.05935 A6 2.00973 0.00015 0.00000 0.00076 0.00056 2.01028 A7 1.89678 0.00015 0.00000 -0.00040 -0.00072 1.89606 A8 1.94684 -0.00024 0.00000 -0.00667 -0.00673 1.94011 A9 1.92870 0.00001 0.00000 0.00308 0.00306 1.93175 A10 1.89659 -0.00063 0.00000 -0.02418 -0.02425 1.87234 A11 1.83805 0.00037 0.00000 0.02621 0.02623 1.86429 A12 1.95262 0.00036 0.00000 0.00308 0.00314 1.95576 A13 1.93814 0.00030 0.00000 0.00041 0.00041 1.93855 A14 1.94668 -0.00007 0.00000 -0.00040 -0.00040 1.94628 A15 1.94450 -0.00054 0.00000 -0.00031 -0.00031 1.94419 A16 1.88338 -0.00004 0.00000 0.00052 0.00052 1.88390 A17 1.87042 0.00012 0.00000 0.00000 0.00000 1.87042 A18 1.87737 0.00025 0.00000 -0.00020 -0.00020 1.87717 A19 1.91492 0.00027 0.00000 0.00035 0.00035 1.91527 A20 1.92105 -0.00025 0.00000 -0.00561 -0.00561 1.91544 A21 1.89929 0.00001 0.00000 0.00261 0.00261 1.90190 A22 1.91112 0.00001 0.00000 0.00111 0.00111 1.91223 A23 1.92093 -0.00012 0.00000 -0.00054 -0.00054 1.92039 A24 1.89643 0.00007 0.00000 0.00206 0.00206 1.89849 A25 1.94328 0.00018 0.00000 0.00019 0.00019 1.94347 A26 1.92117 -0.00004 0.00000 0.00051 0.00051 1.92168 A27 1.96370 -0.00005 0.00000 -0.00017 -0.00017 1.96353 A28 1.87679 -0.00006 0.00000 -0.00011 -0.00011 1.87667 A29 1.87914 -0.00005 0.00000 -0.00003 -0.00003 1.87911 A30 1.87631 0.00002 0.00000 -0.00042 -0.00042 1.87589 A31 1.92750 -0.00008 0.00000 0.00227 0.00227 1.92977 A32 1.95337 0.00008 0.00000 -0.00055 -0.00055 1.95282 A33 1.93992 -0.00002 0.00000 -0.00150 -0.00150 1.93842 A34 1.87477 -0.00001 0.00000 -0.00005 -0.00005 1.87473 A35 1.88525 0.00006 0.00000 0.00061 0.00061 1.88586 A36 1.88023 -0.00003 0.00000 -0.00076 -0.00076 1.87947 A37 2.10338 0.00004 0.00000 0.00037 0.00037 2.10376 A38 2.13396 -0.00001 0.00000 -0.00049 -0.00049 2.13347 A39 2.04582 -0.00003 0.00000 0.00011 0.00011 2.04593 A40 2.12270 0.00002 0.00000 -0.00010 -0.00010 2.12259 A41 2.09199 0.00001 0.00000 -0.00014 -0.00014 2.09186 A42 2.06849 -0.00003 0.00000 0.00024 0.00024 2.06873 A43 2.09386 0.00000 0.00000 0.00002 0.00002 2.09388 A44 2.09381 0.00000 0.00000 0.00007 0.00007 2.09388 A45 2.09552 0.00000 0.00000 -0.00009 -0.00009 2.09543 A46 2.08742 0.00000 0.00000 0.00006 0.00006 2.08747 A47 2.09746 0.00000 0.00000 -0.00002 -0.00002 2.09744 A48 2.09831 0.00000 0.00000 -0.00004 -0.00004 2.09827 A49 2.09502 0.00001 0.00000 -0.00006 -0.00006 2.09496 A50 2.09562 0.00000 0.00000 -0.00007 -0.00007 2.09555 A51 2.09254 0.00000 0.00000 0.00014 0.00014 2.09268 A52 2.12156 0.00001 0.00000 -0.00002 -0.00002 2.12154 A53 2.09006 0.00000 0.00000 -0.00002 -0.00002 2.09004 A54 2.07156 -0.00001 0.00000 0.00004 0.00004 2.07160 A55 1.94590 0.00016 0.00000 0.00025 0.00025 1.94615 A56 1.94574 -0.00015 0.00000 -0.00027 -0.00027 1.94547 A57 1.94522 0.00001 0.00000 -0.00018 -0.00018 1.94504 A58 1.85770 0.00000 0.00000 0.00009 0.00009 1.85778 A59 1.88238 -0.00006 0.00000 0.00000 0.00000 1.88238 A60 1.88301 0.00004 0.00000 0.00012 0.00012 1.88313 D1 -3.12448 -0.00001 0.00000 0.02401 0.02400 -3.10048 D2 -0.01339 0.00031 0.00000 -0.01594 -0.01593 -0.02932 D3 0.04748 -0.00018 0.00000 0.02036 0.02036 0.06784 D4 -3.12462 0.00014 0.00000 -0.01958 -0.01957 3.13900 D5 2.13071 -0.00007 0.00000 -0.00325 -0.00325 2.12745 D6 -2.07898 -0.00007 0.00000 -0.00315 -0.00315 -2.08214 D7 0.02621 -0.00012 0.00000 -0.00331 -0.00331 0.02290 D8 -1.04045 0.00009 0.00000 0.00026 0.00026 -1.04019 D9 1.03304 0.00010 0.00000 0.00036 0.00036 1.03340 D10 3.13824 0.00005 0.00000 0.00020 0.00020 3.13844 D11 -0.52361 0.00069 0.00000 0.00000 0.00000 -0.52360 D12 -2.61421 0.00152 0.00000 0.03432 0.03433 -2.57988 D13 1.48511 0.00122 0.00000 0.03292 0.03293 1.51804 D14 2.64775 0.00038 0.00000 0.03897 0.03897 2.68671 D15 0.55715 0.00121 0.00000 0.07329 0.07329 0.63044 D16 -1.62672 0.00091 0.00000 0.07189 0.07189 -1.55483 D17 1.02213 -0.00019 0.00000 -0.00457 -0.00451 1.01762 D18 3.12357 -0.00009 0.00000 -0.00390 -0.00384 3.11974 D19 -1.06146 -0.00019 0.00000 -0.00464 -0.00458 -1.06603 D20 -1.06858 0.00018 0.00000 0.01570 0.01561 -1.05298 D21 1.03287 0.00028 0.00000 0.01637 0.01628 1.04914 D22 3.13102 0.00018 0.00000 0.01563 0.01554 -3.13663 D23 -3.09056 -0.00009 0.00000 -0.00326 -0.00323 -3.09380 D24 -0.98912 0.00001 0.00000 -0.00259 -0.00257 -0.99168 D25 1.10904 -0.00009 0.00000 -0.00333 -0.00330 1.10573 D26 1.01491 -0.00016 0.00000 -0.01669 -0.01673 0.99818 D27 -1.08923 -0.00018 0.00000 -0.01476 -0.01479 -1.10402 D28 3.11755 -0.00013 0.00000 -0.01553 -0.01556 3.10199 D29 3.06021 0.00023 0.00000 -0.00092 -0.00090 3.05931 D30 0.95606 0.00020 0.00000 0.00102 0.00104 0.95710 D31 -1.12034 0.00026 0.00000 0.00025 0.00026 -1.12008 D32 -1.16567 -0.00011 0.00000 -0.01256 -0.01255 -1.17822 D33 3.01337 -0.00014 0.00000 -0.01062 -0.01061 3.00276 D34 0.93696 -0.00008 0.00000 -0.01140 -0.01138 0.92558 D35 3.13744 0.00008 0.00000 -0.00042 -0.00042 3.13702 D36 -1.06616 0.00010 0.00000 -0.00011 -0.00011 -1.06627 D37 1.02606 0.00006 0.00000 -0.00040 -0.00040 1.02566 D38 -1.03560 -0.00005 0.00000 -0.00641 -0.00641 -1.04201 D39 1.04399 -0.00003 0.00000 -0.00610 -0.00610 1.03789 D40 3.13621 -0.00007 0.00000 -0.00639 -0.00639 3.12982 D41 1.04798 -0.00003 0.00000 -0.00352 -0.00352 1.04446 D42 3.12757 -0.00001 0.00000 -0.00321 -0.00321 3.12436 D43 -1.06340 -0.00005 0.00000 -0.00350 -0.00350 -1.06690 D44 3.13008 0.00010 0.00000 -0.01404 -0.01404 3.11604 D45 -1.06532 0.00008 0.00000 -0.01293 -0.01293 -1.07825 D46 1.03790 0.00008 0.00000 -0.01532 -0.01532 1.02258 D47 1.02365 -0.00009 0.00000 -0.01166 -0.01166 1.01199 D48 3.11144 -0.00010 0.00000 -0.01055 -0.01055 3.10089 D49 -1.06852 -0.00010 0.00000 -0.01294 -0.01294 -1.08147 D50 -1.07496 0.00000 0.00000 -0.01292 -0.01292 -1.08788 D51 1.01283 -0.00001 0.00000 -0.01181 -0.01181 1.00102 D52 3.11606 -0.00001 0.00000 -0.01420 -0.01420 3.10185 D53 1.15221 -0.00017 0.00000 0.00580 0.00581 1.15802 D54 -1.98157 -0.00017 0.00000 0.00637 0.00637 -1.97519 D55 -3.03205 0.00010 0.00000 0.00753 0.00753 -3.02452 D56 0.11736 0.00010 0.00000 0.00810 0.00810 0.12546 D57 -0.93954 0.00008 0.00000 0.00984 0.00984 -0.92970 D58 2.20987 0.00009 0.00000 0.01041 0.01041 2.22027 D59 -3.13351 0.00000 0.00000 0.00049 0.00049 -3.13302 D60 0.01037 0.00001 0.00000 0.00076 0.00076 0.01112 D61 0.00065 0.00000 0.00000 -0.00006 -0.00006 0.00060 D62 -3.13866 0.00001 0.00000 0.00021 0.00021 -3.13844 D63 3.13524 0.00000 0.00000 -0.00055 -0.00055 3.13469 D64 -0.00888 -0.00001 0.00000 -0.00039 -0.00039 -0.00927 D65 0.00121 0.00000 0.00000 0.00000 0.00000 0.00122 D66 3.14028 0.00000 0.00000 0.00016 0.00016 3.14044 D67 -0.00159 0.00000 0.00000 -0.00002 -0.00002 -0.00161 D68 -3.14138 0.00000 0.00000 0.00022 0.00022 -3.14116 D69 3.13775 -0.00001 0.00000 -0.00029 -0.00029 3.13746 D70 -0.00204 0.00000 0.00000 -0.00005 -0.00005 -0.00209 D71 0.00065 0.00000 0.00000 0.00015 0.00015 0.00081 D72 -3.14032 0.00000 0.00000 0.00002 0.00002 -3.14030 D73 3.14045 0.00000 0.00000 -0.00009 -0.00009 3.14036 D74 -0.00053 0.00000 0.00000 -0.00023 -0.00023 -0.00075 D75 0.00118 0.00000 0.00000 -0.00021 -0.00021 0.00097 D76 -3.14033 0.00000 0.00000 -0.00018 -0.00018 -3.14050 D77 -3.14104 0.00000 0.00000 -0.00007 -0.00007 -3.14111 D78 0.00064 0.00000 0.00000 -0.00004 -0.00004 0.00061 D79 -0.00214 0.00000 0.00000 0.00013 0.00013 -0.00201 D80 -3.14124 0.00000 0.00000 -0.00003 -0.00003 -3.14126 D81 3.13936 0.00000 0.00000 0.00010 0.00010 3.13946 D82 0.00027 0.00000 0.00000 -0.00006 -0.00006 0.00021 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.095530 0.001800 NO RMS Displacement 0.023361 0.001200 NO Predicted change in Energy=-1.586145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064316 0.625613 0.038977 2 6 0 0.271970 -0.095443 1.115706 3 6 0 1.479708 0.108391 1.996440 4 1 0 2.292778 0.530318 1.386291 5 6 0 1.985145 -1.234142 2.569100 6 1 0 2.241435 -1.934861 1.764335 7 1 0 2.875114 -1.095496 3.191700 8 1 0 1.219760 -1.718543 3.188889 9 14 0 1.101511 1.389731 3.383533 10 6 0 -0.388204 0.811402 4.399439 11 1 0 -0.624221 1.520867 5.201317 12 1 0 -1.273581 0.731673 3.758061 13 1 0 -0.226132 -0.169899 4.860509 14 6 0 0.725489 3.076433 2.610876 15 1 0 0.482579 3.810617 3.388115 16 1 0 1.580451 3.467122 2.046060 17 1 0 -0.126146 3.014103 1.924756 18 6 0 2.624883 1.556188 4.501213 19 6 0 3.821628 2.107077 4.002610 20 6 0 4.958442 2.230788 4.801734 21 6 0 4.926266 1.804867 6.131405 22 6 0 3.753544 1.256299 6.651176 23 6 0 2.620728 1.134357 5.843062 24 1 0 1.718156 0.703923 6.270659 25 1 0 3.719816 0.923188 7.685681 26 1 0 5.809807 1.900807 6.757427 27 1 0 5.868155 2.660476 4.389339 28 1 0 3.871638 2.450270 2.970417 29 6 0 -1.304724 0.421966 -0.784581 30 1 0 -1.918515 1.332812 -0.820483 31 1 0 -1.059356 0.170969 -1.825923 32 1 0 -1.925388 -0.385605 -0.380904 33 1 0 0.611974 1.413367 -0.299711 34 1 0 -0.416519 -0.879008 1.444186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338789 0.000000 3 C 2.546210 1.508599 0.000000 4 H 2.716657 2.132711 1.100630 0.000000 5 C 3.749733 2.518722 1.544604 2.146391 0.000000 6 H 3.853489 2.771817 2.192938 2.494526 1.097424 7 H 4.641350 3.476524 2.196623 2.498377 1.094943 8 H 4.131085 2.798365 2.197088 3.075403 1.097541 9 Si 3.623407 2.834946 1.925849 2.479250 2.885969 10 C 4.376420 3.470029 3.123736 4.042985 3.628660 11 H 5.269224 4.484175 4.085688 4.903518 4.618163 12 H 3.912181 3.170944 3.327521 4.287745 3.987148 13 H 4.889396 3.778518 3.345180 4.348034 3.357516 14 C 3.639364 3.535818 3.123404 3.230898 4.491050 15 H 4.654037 4.523881 4.078909 4.247879 5.327108 16 H 3.848091 3.907627 3.360608 3.093141 4.747550 17 H 3.043825 3.237644 3.320704 3.508607 4.787517 18 C 5.292382 4.441367 3.111500 3.296277 3.453732 19 C 5.745057 5.077931 3.674786 3.415944 4.073250 20 C 7.105528 6.400092 4.947306 4.654311 5.082409 21 C 7.963304 7.101470 5.643999 5.574570 5.529537 22 C 7.661266 6.677574 5.306090 5.511796 5.098321 23 C 6.415269 5.420052 4.141381 4.509459 4.090547 24 H 6.482067 5.413315 4.322090 4.921115 4.186754 25 H 8.536994 7.489313 6.168423 6.470942 5.817435 26 H 9.014932 8.153629 6.680532 6.564817 6.480588 27 H 7.632858 7.044789 5.612270 5.132173 5.793021 28 H 5.235880 4.783118 3.486310 2.947621 4.158701 29 C 1.502775 2.522849 3.947843 4.203147 4.981275 30 H 2.162604 3.253762 4.580631 4.821704 5.772096 31 H 2.162096 3.239843 4.589250 4.656635 5.528069 32 H 2.159271 2.674400 4.182161 4.664206 4.971399 33 H 1.092078 2.096549 2.779970 2.539189 4.138234 34 H 2.088671 1.093567 2.208080 3.054479 2.675732 6 7 8 9 10 6 H 0.000000 7 H 1.772979 0.000000 8 H 1.766343 1.768727 0.000000 9 Si 3.869644 3.059219 3.116607 0.000000 10 C 4.626093 3.967889 3.232894 1.893615 0.000000 11 H 5.653927 4.809289 4.236025 2.509917 1.096381 12 H 4.841558 4.568478 3.541788 2.492865 1.096182 13 H 4.334775 3.641343 2.698744 2.525181 1.096269 14 C 5.303564 4.728979 4.854915 1.892975 3.093483 15 H 6.224207 5.461936 5.581643 2.498757 3.282732 16 H 5.449559 4.879153 5.322338 2.516699 4.057936 17 H 5.488481 5.244189 5.080102 2.504747 3.323345 18 C 4.452523 2.967974 3.797425 1.896729 3.105440 19 C 4.883047 3.436559 4.697577 2.880430 4.422548 20 C 5.827568 4.242243 5.672410 4.194591 5.546451 21 C 6.345485 4.610986 5.900086 4.727778 5.677171 22 C 6.029195 4.274407 5.220842 4.210532 4.735222 23 C 5.118591 3.473712 4.140819 2.902157 3.352911 24 H 5.248234 3.749192 3.951461 3.030854 2.819533 25 H 6.739169 4.998446 5.783612 5.057831 5.261911 26 H 7.237167 5.504966 6.848554 5.814844 6.720286 27 H 6.415674 4.949743 6.498036 5.034614 6.523895 28 H 4.831311 3.689780 4.945623 2.994831 4.782703 29 C 4.962544 5.965279 5.171388 4.909145 5.278800 30 H 5.887627 6.706204 5.935874 5.176634 5.464550 31 H 5.312221 6.500810 5.823483 5.770022 6.294103 32 H 4.936057 6.025967 4.940860 5.146350 5.162116 33 H 4.257471 4.858616 4.727430 3.715709 4.841976 34 H 2.877853 3.733031 2.534998 3.348531 3.404675 11 12 13 14 15 11 H 0.000000 12 H 1.768469 0.000000 13 H 1.770117 1.767873 0.000000 14 C 3.309363 3.287889 4.062647 0.000000 15 H 3.123406 3.563827 4.302874 1.096417 0.000000 16 H 4.313251 4.308031 4.940930 1.096639 1.767604 17 H 3.635063 3.144377 4.332034 1.095412 1.773809 18 C 3.323864 4.053409 3.352127 3.080944 3.303165 19 C 4.641779 5.283247 4.722814 3.530248 3.798539 20 C 5.641789 6.494207 5.713717 4.840751 4.952527 21 C 5.635036 6.724776 5.662339 5.626503 5.594195 22 C 4.619190 5.823860 4.591117 5.367125 5.279330 23 C 3.330303 4.435654 3.281935 4.220263 4.214358 24 H 2.701411 3.906969 2.555844 4.473053 4.414438 25 H 5.039835 6.355855 4.974629 6.273444 6.106228 26 H 6.630426 7.780582 6.657227 6.665303 6.586273 27 H 6.641458 7.424500 6.735975 5.457378 5.597294 28 H 5.104259 5.481537 5.218185 3.227941 3.675695 29 C 6.123858 4.553294 5.777604 4.764146 5.664697 30 H 6.162194 4.662658 6.115225 4.669603 5.442156 31 H 7.168938 5.616152 6.746765 5.595764 6.542996 32 H 6.040601 4.336381 5.514201 5.288062 6.132869 33 H 5.639242 4.526096 5.462328 3.354130 4.400410 34 H 4.463023 2.946671 3.494331 4.279120 5.155562 16 17 18 19 20 16 H 0.000000 17 H 1.769863 0.000000 18 C 3.281811 4.041263 0.000000 19 C 3.271190 4.552482 1.408646 0.000000 20 C 4.531345 5.894372 2.447631 1.395081 0.000000 21 C 5.536029 6.684685 2.831206 2.417297 1.396592 22 C 5.551321 6.362462 2.446661 2.782690 2.412850 23 C 4.576155 5.141195 1.406598 2.403250 2.784140 24 H 5.049898 5.255973 2.163203 3.396687 3.871500 25 H 6.546282 7.235441 3.426427 3.870009 3.400171 26 H 6.522099 7.734964 3.918291 3.403589 2.158343 27 H 4.952378 6.490830 3.427942 2.155014 1.087327 28 H 2.671697 4.170563 2.167283 1.088901 2.140803 29 C 5.060606 3.930487 6.683404 7.213617 8.585220 30 H 5.001510 3.684516 7.000915 7.537304 8.927946 31 H 5.729350 4.798113 7.451517 7.845018 9.185999 32 H 5.746700 4.484568 6.950582 7.645708 9.005130 33 H 3.264735 2.838209 5.207790 5.412308 6.751644 34 H 4.820683 3.933393 4.952345 5.781360 7.059332 21 22 23 24 25 21 C 0.000000 22 C 1.395122 0.000000 23 C 2.418312 1.396851 0.000000 24 H 3.394619 2.143063 1.087542 0.000000 25 H 2.156074 1.087336 2.155883 2.461099 0.000000 26 H 1.087084 2.157520 3.404957 4.290813 2.487058 27 H 2.157316 3.399882 3.871451 4.958826 4.301093 28 H 3.394205 3.871369 3.398307 4.310314 4.958703 29 C 9.411084 9.031759 7.735781 7.680736 9.861164 30 H 9.767425 9.381034 8.065168 7.994071 10.213392 31 H 10.090409 9.808321 8.560634 8.576319 10.671313 32 H 9.703272 9.186744 7.855902 7.661969 9.932324 33 H 7.754072 7.629480 6.468894 6.700501 8.582857 34 H 7.597273 7.004407 5.712146 5.509750 7.701522 26 27 28 29 30 26 H 0.000000 27 H 2.487637 0.000000 28 H 4.289505 2.458375 0.000000 29 C 10.473079 9.123079 6.708855 0.000000 30 H 10.838555 9.462408 7.010385 1.098940 0.000000 31 H 11.128864 9.634186 7.246709 1.098908 1.760382 32 H 10.771104 9.631882 7.271798 1.095605 1.773763 33 H 8.778283 7.153315 4.732263 2.211720 2.584776 34 H 8.644364 7.790957 5.639305 2.729257 3.503836 31 32 33 34 31 H 0.000000 32 H 1.774222 0.000000 33 H 2.581903 3.111446 0.000000 34 H 3.494181 2.418902 3.058424 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2508877 0.2992279 0.2977143 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4960818693 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.005174 0.002253 -0.001867 Rot= 1.000000 -0.000326 0.000259 -0.000351 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942998275 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001444843 -0.001630143 -0.001558532 2 6 -0.002267551 0.003044608 0.002617446 3 6 0.001685817 -0.003958238 -0.001568884 4 1 -0.000789982 0.002466963 0.000580557 5 6 0.000036986 -0.000005010 -0.000039945 6 1 -0.000000002 0.000022901 -0.000013481 7 1 -0.000008263 0.000012709 -0.000001569 8 1 -0.000021820 -0.000002662 0.000016819 9 14 0.000008501 0.000037721 -0.000005401 10 6 0.000004447 -0.000038330 -0.000000561 11 1 0.000004337 -0.000011889 -0.000007458 12 1 -0.000011446 0.000022586 0.000016479 13 1 0.000004057 0.000006994 0.000002763 14 6 0.000015722 0.000040275 0.000003083 15 1 -0.000014062 -0.000007107 0.000007613 16 1 -0.000006102 -0.000008926 0.000019606 17 1 0.000002800 -0.000027918 -0.000009895 18 6 -0.000032761 -0.000002309 -0.000006403 19 6 -0.000011972 0.000019038 -0.000009123 20 6 0.000000440 0.000015417 0.000023490 21 6 0.000005130 -0.000010804 -0.000012274 22 6 0.000012633 0.000011154 0.000000476 23 6 0.000011094 -0.000022499 -0.000010285 24 1 -0.000011596 0.000003763 0.000013834 25 1 -0.000016576 0.000003781 -0.000001108 26 1 -0.000006806 0.000008126 0.000000815 27 1 -0.000004375 0.000004721 -0.000004525 28 1 0.000019738 -0.000004750 0.000026092 29 6 0.000018027 -0.000049047 -0.000035218 30 1 0.000017394 -0.000005981 0.000009188 31 1 -0.000013607 0.000008376 -0.000005635 32 1 -0.000011309 -0.000021432 -0.000012522 33 1 -0.000046376 0.000090970 0.000023876 34 1 -0.000017362 -0.000013057 -0.000059319 ------------------------------------------------------------------- Cartesian Forces: Max 0.003958238 RMS 0.000744213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048967 RMS 0.000247513 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 67 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.51D-04 DEPred=-1.59D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 7.8780D-01 4.3938D-01 Trust test= 9.54D-01 RLast= 1.46D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00141 0.00154 0.00187 0.00250 Eigenvalues --- 0.00311 0.01168 0.01248 0.01977 0.02023 Eigenvalues --- 0.02062 0.02143 0.02187 0.02414 0.02437 Eigenvalues --- 0.02519 0.02643 0.02729 0.02744 0.03087 Eigenvalues --- 0.03128 0.03501 0.03805 0.03907 0.04368 Eigenvalues --- 0.04734 0.04874 0.05041 0.05281 0.05365 Eigenvalues --- 0.06952 0.07078 0.08358 0.08650 0.11321 Eigenvalues --- 0.11639 0.11890 0.12082 0.12232 0.12756 Eigenvalues --- 0.13055 0.13223 0.13310 0.13897 0.14051 Eigenvalues --- 0.14431 0.14604 0.14951 0.15110 0.15825 Eigenvalues --- 0.15908 0.16017 0.16126 0.16331 0.16668 Eigenvalues --- 0.16785 0.17010 0.18555 0.18730 0.19265 Eigenvalues --- 0.19582 0.19827 0.21466 0.21984 0.22296 Eigenvalues --- 0.27829 0.30047 0.31615 0.32557 0.33392 Eigenvalues --- 0.33659 0.33708 0.33811 0.33890 0.33936 Eigenvalues --- 0.34001 0.34047 0.34125 0.34193 0.34330 Eigenvalues --- 0.34550 0.34631 0.35082 0.35136 0.35148 Eigenvalues --- 0.35280 0.35350 0.35602 0.36529 0.41491 Eigenvalues --- 0.41931 0.46381 0.47040 0.50848 0.67034 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.68968588D-06 EMin= 5.90395742D-04 Quartic linear search produced a step of -0.03354. Iteration 1 RMS(Cart)= 0.00702084 RMS(Int)= 0.00001582 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52994 0.00005 0.00001 0.00009 0.00010 2.53005 R2 2.83983 0.00003 0.00001 0.00011 0.00011 2.83995 R3 2.06373 0.00003 0.00000 0.00008 0.00008 2.06381 R4 2.85084 -0.00005 0.00008 -0.00043 -0.00035 2.85049 R5 2.06654 0.00001 0.00000 0.00001 0.00001 2.06655 R6 2.07989 0.00004 0.00001 0.00017 0.00018 2.08007 R7 2.91888 -0.00003 0.00002 -0.00016 -0.00013 2.91874 R8 3.63933 0.00004 -0.00002 0.00016 0.00013 3.63946 R9 2.07383 -0.00001 0.00000 -0.00003 -0.00003 2.07380 R10 2.06914 -0.00001 -0.00001 -0.00003 -0.00004 2.06910 R11 2.07405 0.00003 0.00000 0.00009 0.00009 2.07414 R12 3.57841 0.00001 -0.00001 -0.00004 -0.00005 3.57837 R13 3.57720 -0.00001 0.00001 -0.00014 -0.00012 3.57708 R14 3.58430 0.00000 0.00001 0.00004 0.00005 3.58435 R15 2.07186 -0.00001 0.00000 0.00000 0.00000 2.07186 R16 2.07148 0.00000 0.00000 0.00001 0.00001 2.07150 R17 2.07165 -0.00001 0.00000 -0.00005 -0.00005 2.07160 R18 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R19 2.07235 -0.00001 0.00000 -0.00006 -0.00006 2.07229 R20 2.07003 0.00000 0.00000 0.00001 0.00001 2.07003 R21 2.66195 0.00002 0.00000 0.00005 0.00005 2.66200 R22 2.65808 0.00000 0.00000 -0.00003 -0.00003 2.65805 R23 2.63632 0.00000 0.00000 -0.00001 -0.00001 2.63632 R24 2.05772 -0.00002 0.00000 -0.00008 -0.00008 2.05765 R25 2.63918 -0.00002 0.00000 -0.00004 -0.00004 2.63914 R26 2.05475 0.00000 0.00000 0.00001 0.00001 2.05476 R27 2.63640 0.00000 0.00000 -0.00001 -0.00001 2.63639 R28 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R29 2.63967 0.00001 0.00000 0.00005 0.00006 2.63972 R30 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05516 0.00001 0.00000 0.00003 0.00003 2.05519 R32 2.07670 -0.00001 0.00000 -0.00002 -0.00001 2.07668 R33 2.07663 0.00000 0.00000 -0.00004 -0.00004 2.07660 R34 2.07039 0.00002 0.00000 0.00006 0.00007 2.07046 A1 2.18352 -0.00006 -0.00003 -0.00024 -0.00027 2.18325 A2 2.07416 0.00006 0.00006 0.00031 0.00037 2.07453 A3 2.02522 0.00000 -0.00003 -0.00004 -0.00007 2.02515 A4 2.21162 0.00004 0.00008 -0.00001 0.00008 2.21169 A5 2.05935 -0.00001 -0.00001 -0.00049 -0.00049 2.05885 A6 2.01028 0.00004 -0.00002 0.00063 0.00062 2.01090 A7 1.89606 0.00001 0.00002 -0.00016 -0.00012 1.89594 A8 1.94011 0.00017 0.00023 -0.00037 -0.00014 1.93997 A9 1.93175 -0.00016 -0.00010 0.00138 0.00127 1.93303 A10 1.87234 0.00072 0.00081 -0.00096 -0.00014 1.87220 A11 1.86429 -0.00077 -0.00088 -0.00023 -0.00112 1.86317 A12 1.95576 0.00002 -0.00011 0.00025 0.00015 1.95590 A13 1.93855 -0.00003 -0.00001 -0.00015 -0.00017 1.93838 A14 1.94628 -0.00001 0.00001 -0.00003 -0.00002 1.94626 A15 1.94419 -0.00001 0.00001 -0.00013 -0.00012 1.94407 A16 1.88390 0.00002 -0.00002 0.00015 0.00013 1.88403 A17 1.87042 0.00002 0.00000 0.00019 0.00019 1.87061 A18 1.87717 0.00001 0.00001 0.00000 0.00001 1.87718 A19 1.91527 0.00003 -0.00001 0.00086 0.00084 1.91611 A20 1.91544 -0.00001 0.00019 -0.00007 0.00012 1.91556 A21 1.90190 -0.00001 -0.00009 -0.00079 -0.00088 1.90102 A22 1.91223 0.00000 -0.00004 0.00013 0.00010 1.91233 A23 1.92039 -0.00001 0.00002 -0.00003 -0.00001 1.92037 A24 1.89849 0.00000 -0.00007 -0.00011 -0.00018 1.89831 A25 1.94347 -0.00002 -0.00001 -0.00029 -0.00030 1.94317 A26 1.92168 0.00002 -0.00002 0.00027 0.00026 1.92194 A27 1.96353 0.00000 0.00001 0.00002 0.00002 1.96355 A28 1.87667 -0.00001 0.00000 -0.00037 -0.00037 1.87630 A29 1.87911 0.00000 0.00000 -0.00002 -0.00002 1.87909 A30 1.87589 0.00001 0.00001 0.00039 0.00041 1.87630 A31 1.92977 0.00000 -0.00008 -0.00004 -0.00012 1.92966 A32 1.95282 -0.00001 0.00002 -0.00041 -0.00040 1.95243 A33 1.93842 -0.00003 0.00005 -0.00005 0.00001 1.93842 A34 1.87473 0.00001 0.00000 0.00007 0.00007 1.87480 A35 1.88586 0.00002 -0.00002 0.00014 0.00012 1.88598 A36 1.87947 0.00002 0.00003 0.00031 0.00034 1.87980 A37 2.10376 0.00001 -0.00001 -0.00028 -0.00029 2.10347 A38 2.13347 0.00001 0.00002 0.00037 0.00039 2.13386 A39 2.04593 -0.00002 0.00000 -0.00010 -0.00010 2.04583 A40 2.12259 0.00001 0.00000 0.00012 0.00012 2.12271 A41 2.09186 0.00002 0.00000 0.00010 0.00011 2.09197 A42 2.06873 -0.00003 -0.00001 -0.00022 -0.00023 2.06850 A43 2.09388 0.00000 0.00000 -0.00004 -0.00004 2.09384 A44 2.09388 -0.00001 0.00000 -0.00005 -0.00006 2.09382 A45 2.09543 0.00001 0.00000 0.00009 0.00009 2.09552 A46 2.08747 0.00000 0.00000 -0.00005 -0.00005 2.08742 A47 2.09744 0.00000 0.00000 0.00001 0.00001 2.09746 A48 2.09827 0.00000 0.00000 0.00004 0.00004 2.09831 A49 2.09496 0.00001 0.00000 0.00008 0.00008 2.09504 A50 2.09555 0.00001 0.00000 0.00005 0.00006 2.09560 A51 2.09268 -0.00002 0.00000 -0.00013 -0.00014 2.09254 A52 2.12154 0.00000 0.00000 -0.00002 -0.00001 2.12152 A53 2.09004 0.00001 0.00000 0.00007 0.00007 2.09011 A54 2.07160 -0.00001 0.00000 -0.00005 -0.00005 2.07155 A55 1.94615 -0.00003 -0.00001 -0.00007 -0.00008 1.94607 A56 1.94547 0.00003 0.00001 0.00003 0.00004 1.94551 A57 1.94504 0.00002 0.00001 0.00020 0.00020 1.94524 A58 1.85778 0.00000 0.00000 -0.00007 -0.00007 1.85771 A59 1.88238 0.00000 0.00000 -0.00004 -0.00004 1.88234 A60 1.88313 -0.00002 0.00000 -0.00006 -0.00007 1.88307 D1 -3.10048 -0.00061 -0.00081 -0.00247 -0.00327 -3.10375 D2 -0.02932 0.00049 0.00053 0.00001 0.00054 -0.02878 D3 0.06784 -0.00063 -0.00068 -0.00421 -0.00489 0.06295 D4 3.13900 0.00047 0.00066 -0.00173 -0.00108 3.13792 D5 2.12745 -0.00001 0.00011 -0.00289 -0.00278 2.12467 D6 -2.08214 -0.00002 0.00011 -0.00301 -0.00290 -2.08504 D7 0.02290 -0.00001 0.00011 -0.00293 -0.00282 0.02008 D8 -1.04019 0.00001 -0.00001 -0.00119 -0.00120 -1.04139 D9 1.03340 0.00000 -0.00001 -0.00130 -0.00132 1.03209 D10 3.13844 0.00001 -0.00001 -0.00123 -0.00124 3.13721 D11 -0.52360 0.00205 0.00000 0.00000 0.00000 -0.52360 D12 -2.57988 0.00106 -0.00115 0.00148 0.00033 -2.57954 D13 1.51804 0.00103 -0.00110 0.00041 -0.00070 1.51734 D14 2.68671 0.00098 -0.00131 -0.00237 -0.00368 2.68303 D15 0.63044 -0.00001 -0.00246 -0.00089 -0.00335 0.62709 D16 -1.55483 -0.00004 -0.00241 -0.00197 -0.00438 -1.55921 D17 1.01762 0.00020 0.00015 -0.00054 -0.00039 1.01723 D18 3.11974 0.00021 0.00013 -0.00047 -0.00034 3.11939 D19 -1.06603 0.00020 0.00015 -0.00059 -0.00043 -1.06647 D20 -1.05298 -0.00034 -0.00052 0.00045 -0.00007 -1.05305 D21 1.04914 -0.00034 -0.00055 0.00051 -0.00003 1.04911 D22 -3.13663 -0.00034 -0.00052 0.00040 -0.00012 -3.13675 D23 -3.09380 0.00013 0.00011 0.00118 0.00129 -3.09251 D24 -0.99168 0.00014 0.00009 0.00124 0.00133 -0.99035 D25 1.10573 0.00013 0.00011 0.00113 0.00124 1.10697 D26 0.99818 0.00022 0.00056 0.00117 0.00173 0.99992 D27 -1.10402 0.00021 0.00050 0.00051 0.00101 -1.10302 D28 3.10199 0.00021 0.00052 0.00116 0.00168 3.10367 D29 3.05931 -0.00032 0.00003 0.00159 0.00162 3.06093 D30 0.95710 -0.00033 -0.00003 0.00093 0.00089 0.95799 D31 -1.12008 -0.00032 -0.00001 0.00158 0.00157 -1.11851 D32 -1.17822 0.00011 0.00042 0.00043 0.00085 -1.17737 D33 3.00276 0.00009 0.00036 -0.00023 0.00012 3.00288 D34 0.92558 0.00010 0.00038 0.00042 0.00080 0.92638 D35 3.13702 -0.00001 0.00001 -0.00270 -0.00269 3.13433 D36 -1.06627 -0.00002 0.00000 -0.00318 -0.00317 -1.06944 D37 1.02566 0.00000 0.00001 -0.00248 -0.00247 1.02320 D38 -1.04201 0.00000 0.00022 -0.00217 -0.00195 -1.04397 D39 1.03789 -0.00001 0.00020 -0.00264 -0.00244 1.03545 D40 3.12982 0.00001 0.00021 -0.00194 -0.00173 3.12809 D41 1.04446 0.00000 0.00012 -0.00224 -0.00212 1.04234 D42 3.12436 -0.00002 0.00011 -0.00271 -0.00261 3.12175 D43 -1.06690 0.00001 0.00012 -0.00202 -0.00190 -1.06880 D44 3.11604 0.00001 0.00047 -0.00535 -0.00488 3.11116 D45 -1.07825 0.00001 0.00043 -0.00556 -0.00512 -1.08337 D46 1.02258 0.00001 0.00051 -0.00547 -0.00496 1.01763 D47 1.01199 -0.00002 0.00039 -0.00644 -0.00605 1.00593 D48 3.10089 -0.00002 0.00035 -0.00665 -0.00630 3.09459 D49 -1.08147 -0.00003 0.00043 -0.00657 -0.00614 -1.08760 D50 -1.08788 -0.00001 0.00043 -0.00642 -0.00598 -1.09386 D51 1.00102 -0.00001 0.00040 -0.00663 -0.00623 0.99479 D52 3.10185 -0.00001 0.00048 -0.00654 -0.00607 3.09579 D53 1.15802 -0.00002 -0.00019 -0.00886 -0.00905 1.14897 D54 -1.97519 -0.00002 -0.00021 -0.00916 -0.00937 -1.98456 D55 -3.02452 0.00000 -0.00025 -0.00832 -0.00857 -3.03309 D56 0.12546 0.00000 -0.00027 -0.00862 -0.00890 0.11656 D57 -0.92970 0.00000 -0.00033 -0.00825 -0.00858 -0.93828 D58 2.22027 0.00000 -0.00035 -0.00855 -0.00890 2.21138 D59 -3.13302 0.00000 -0.00002 -0.00035 -0.00037 -3.13339 D60 0.01112 0.00000 -0.00003 -0.00069 -0.00072 0.01041 D61 0.00060 0.00000 0.00000 -0.00006 -0.00006 0.00054 D62 -3.13844 0.00000 -0.00001 -0.00040 -0.00041 -3.13885 D63 3.13469 0.00000 0.00002 0.00042 0.00044 3.13513 D64 -0.00927 -0.00001 0.00001 0.00020 0.00021 -0.00906 D65 0.00122 0.00000 0.00000 0.00013 0.00013 0.00134 D66 3.14044 -0.00001 -0.00001 -0.00009 -0.00010 3.14034 D67 -0.00161 0.00000 0.00000 0.00006 0.00006 -0.00155 D68 -3.14116 0.00000 -0.00001 -0.00020 -0.00021 -3.14137 D69 3.13746 0.00001 0.00001 0.00040 0.00041 3.13787 D70 -0.00209 0.00000 0.00000 0.00013 0.00014 -0.00195 D71 0.00081 0.00000 -0.00001 -0.00013 -0.00013 0.00068 D72 -3.14030 0.00000 0.00000 0.00005 0.00004 -3.14026 D73 3.14036 0.00000 0.00000 0.00014 0.00014 3.14050 D74 -0.00075 0.00001 0.00001 0.00031 0.00032 -0.00044 D75 0.00097 0.00001 0.00001 0.00019 0.00020 0.00116 D76 -3.14050 0.00001 0.00001 0.00020 0.00021 -3.14030 D77 -3.14111 0.00000 0.00000 0.00002 0.00002 -3.14109 D78 0.00061 0.00000 0.00000 0.00003 0.00003 0.00064 D79 -0.00201 -0.00001 0.00000 -0.00020 -0.00020 -0.00221 D80 -3.14126 0.00000 0.00000 0.00002 0.00002 -3.14124 D81 3.13946 -0.00001 0.00000 -0.00021 -0.00021 3.13925 D82 0.00021 0.00000 0.00000 0.00001 0.00002 0.00022 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.029882 0.001800 NO RMS Displacement 0.007023 0.001200 NO Predicted change in Energy=-1.545911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063859 0.628292 0.038621 2 6 0 0.272129 -0.094023 1.114666 3 6 0 1.478315 0.109996 1.997163 4 1 0 2.291578 0.534053 1.388576 5 6 0 1.984948 -1.232874 2.567780 6 1 0 2.242829 -1.931636 1.761844 7 1 0 2.874127 -1.094201 3.191465 8 1 0 1.219527 -1.719307 3.186017 9 14 0 1.099266 1.389282 3.386015 10 6 0 -0.388744 0.808984 4.403249 11 1 0 -0.622565 1.516583 5.207415 12 1 0 -1.275690 0.731853 3.763712 13 1 0 -0.226230 -0.173526 4.861515 14 6 0 0.721497 3.076642 2.615814 15 1 0 0.473302 3.808196 3.393865 16 1 0 1.577900 3.470890 2.055735 17 1 0 -0.127100 3.013446 1.926014 18 6 0 2.624003 1.555494 4.501912 19 6 0 3.822752 2.098204 3.999095 20 6 0 4.960699 2.222148 4.796563 21 6 0 4.927755 1.804634 6.128857 22 6 0 3.753076 1.264359 6.652862 23 6 0 2.619127 1.142035 5.846343 24 1 0 1.715079 0.718155 6.277396 25 1 0 3.718573 0.937969 7.689478 26 1 0 5.812138 1.900804 6.753643 27 1 0 5.871918 2.645248 4.380680 28 1 0 3.873720 2.434457 2.964711 29 6 0 -1.301127 0.421321 -0.788931 30 1 0 -1.919971 1.328836 -0.822141 31 1 0 -1.051845 0.176610 -1.830819 32 1 0 -1.918288 -0.391637 -0.390636 33 1 0 0.609291 1.420708 -0.295554 34 1 0 -0.414258 -0.881366 1.438489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338843 0.000000 3 C 2.546138 1.508413 0.000000 4 H 2.716495 2.132530 1.100726 0.000000 5 C 3.749426 2.518387 1.544532 2.146293 0.000000 6 H 3.852732 2.771159 2.192742 2.494259 1.097407 7 H 4.641031 3.476183 2.196528 2.498196 1.094921 8 H 4.130908 2.798143 2.196974 3.075340 1.097590 9 Si 3.624501 2.836084 1.925918 2.478464 2.886112 10 C 4.380431 3.473751 3.124699 4.043261 3.629400 11 H 5.274243 4.488331 4.086307 4.903175 4.618042 12 H 3.918617 3.177303 3.330457 4.290197 3.990259 13 H 4.891788 3.780683 3.345202 4.347567 3.357492 14 C 3.640484 3.536735 3.123539 3.230484 4.491163 15 H 4.653815 4.523553 4.078911 4.248214 5.327277 16 H 3.852854 3.911426 3.362879 3.095068 4.749029 17 H 3.042238 3.236361 3.318500 3.505172 4.785796 18 C 5.292000 4.441357 3.110600 3.293434 3.453152 19 C 5.740360 5.072742 3.668390 3.406738 4.064759 20 C 7.101026 6.395600 4.942148 4.646315 5.075406 21 C 7.961844 7.100836 5.642812 5.570822 5.528819 22 C 7.663012 6.680854 5.308731 5.511989 5.103954 23 C 6.418098 5.424483 4.145208 4.510944 4.097726 24 H 6.488066 5.421763 4.329701 4.926134 4.200071 25 H 8.540393 7.494741 6.173067 6.473085 5.826647 26 H 9.013220 8.152858 6.679305 6.560967 6.479874 27 H 7.625944 7.037620 5.604677 5.121392 5.782298 28 H 5.227692 4.773609 3.475232 2.932389 4.144192 29 C 1.502835 2.522775 3.947726 4.202592 4.980177 30 H 2.162596 3.252852 4.580654 4.822457 5.770815 31 H 2.162161 3.240684 4.589074 4.655186 5.527787 32 H 2.159496 2.674403 4.182120 4.663204 4.969422 33 H 1.092120 2.096857 2.780238 2.540186 4.139156 34 H 2.088415 1.093570 2.208336 3.054088 2.674892 6 7 8 9 10 6 H 0.000000 7 H 1.773035 0.000000 8 H 1.766493 1.768753 0.000000 9 Si 3.869646 3.058703 3.117336 0.000000 10 C 4.627439 3.966971 3.234261 1.893590 0.000000 11 H 5.654437 4.806984 4.236784 2.509662 1.096381 12 H 4.845784 4.569783 3.545141 2.493047 1.096189 13 H 4.335339 3.639907 2.699435 2.525156 1.096242 14 C 5.303449 4.728755 4.855337 1.892909 3.093514 15 H 6.224178 5.462456 5.581518 2.498608 3.279824 16 H 5.451219 4.879563 5.323919 2.516312 4.057616 17 H 5.486106 5.242279 5.079366 2.504693 3.326379 18 C 4.451218 2.966600 3.798481 1.896754 3.105423 19 C 4.872480 3.426894 4.691616 2.880245 4.422909 20 C 5.818097 4.234181 5.667918 4.194518 5.546915 21 C 6.343449 4.609653 5.901646 4.727899 5.677517 22 C 6.034674 4.279792 5.228781 4.210772 4.735271 23 C 5.125640 3.480539 4.150120 2.902469 3.352720 24 H 5.262140 3.761780 3.967797 3.031455 2.818998 25 H 6.749023 5.007487 5.795474 5.058088 5.261748 26 H 7.235027 5.503732 6.850199 5.814958 6.720666 27 H 6.401285 4.938062 6.490092 5.034383 6.524435 28 H 4.813467 3.674511 4.934316 2.994576 4.783320 29 C 4.960089 5.964320 5.170706 4.912129 5.285968 30 H 5.885283 6.705484 5.934050 5.179577 5.469881 31 H 5.311009 6.500120 5.824284 5.771760 6.301048 32 H 4.931497 6.024308 4.939740 5.151737 5.173232 33 H 4.259055 4.859378 4.727941 3.714164 4.842420 34 H 2.875367 3.732519 2.534808 3.352529 3.412878 11 12 13 14 15 11 H 0.000000 12 H 1.768234 0.000000 13 H 1.770084 1.768120 0.000000 14 C 3.310088 3.287014 4.062629 0.000000 15 H 3.121118 3.558040 4.300867 1.096419 0.000000 16 H 4.312128 4.308420 4.940553 1.096607 1.767627 17 H 3.640560 3.146754 4.334027 1.095415 1.773893 18 C 3.322567 4.053508 3.353007 3.080712 3.305745 19 C 4.643184 5.283600 4.722159 3.533920 3.809093 20 C 5.642647 6.494637 5.713818 4.843208 4.961839 21 C 5.633656 6.725139 5.664172 5.626018 5.597910 22 C 4.615102 5.824022 4.594705 5.364010 5.277224 23 C 3.325219 4.435674 3.285825 4.216637 4.210420 24 H 2.692012 3.906852 2.562908 4.467309 4.405124 25 H 5.033976 6.355847 4.979385 6.268848 6.101007 26 H 6.629016 7.780966 6.659195 6.664747 6.590101 27 H 6.643469 7.424959 6.735288 5.461473 5.609929 28 H 5.107719 5.482125 5.216229 3.235838 3.692449 29 C 6.133205 4.563292 5.782456 4.768022 5.667037 30 H 6.170417 4.669211 6.117990 4.674582 5.445153 31 H 7.177503 5.626471 6.752154 5.597096 6.543074 32 H 6.054616 4.351295 5.522294 5.294919 6.138464 33 H 5.639976 4.528279 5.462147 3.351235 4.396636 34 H 4.471952 2.958243 3.500501 4.282740 5.157834 16 17 18 19 20 16 H 0.000000 17 H 1.770059 0.000000 18 C 3.278239 4.040970 0.000000 19 C 3.271127 4.553752 1.408672 0.000000 20 C 4.529329 5.895075 2.447733 1.395078 0.000000 21 C 5.530665 6.684061 2.831306 2.417251 1.396571 22 C 5.543803 6.360673 2.446662 2.782559 2.412792 23 C 4.569073 5.139351 1.406581 2.403185 2.784177 24 H 5.041705 5.253238 2.163243 3.396686 3.871551 25 H 6.537372 7.232865 3.426369 3.869875 3.400140 26 H 6.516462 7.734243 3.918384 3.403551 2.158326 27 H 4.952336 6.492239 3.428004 2.154982 1.087332 28 H 2.677913 4.173809 2.167339 1.088859 2.140626 29 C 5.067623 3.932986 6.684760 7.210497 8.582027 30 H 5.010556 3.688449 7.003185 7.537579 8.928127 31 H 5.733511 4.797561 7.450951 7.838502 9.179167 32 H 5.755621 4.491081 6.954189 7.643859 9.003297 33 H 3.266498 2.830981 5.205085 5.406417 6.745867 34 H 4.826160 3.935696 4.955187 5.778130 7.056814 21 22 23 24 25 21 C 0.000000 22 C 1.395117 0.000000 23 C 2.418391 1.396880 0.000000 24 H 3.394670 2.143068 1.087558 0.000000 25 H 2.156101 1.087333 2.155823 2.460952 0.000000 26 H 1.087078 2.157535 3.405032 4.290846 2.487137 27 H 2.157359 3.399877 3.871494 4.958883 4.301144 28 H 3.394037 3.871195 3.398259 4.310372 4.958526 29 C 9.411074 9.035263 7.740458 7.688861 9.866496 30 H 9.769038 9.384204 8.068890 7.999371 10.217320 31 H 10.087741 9.810368 8.564281 8.584422 10.675797 32 H 9.705447 9.193343 7.863854 7.674350 9.941343 33 H 7.750458 7.628127 6.468385 6.702240 8.582623 34 H 7.599424 7.011454 5.720556 5.523365 7.711365 26 27 28 29 30 26 H 0.000000 27 H 2.487715 0.000000 28 H 4.289319 2.458087 0.000000 29 C 10.472719 9.117198 6.702357 0.000000 30 H 10.839979 9.461279 7.009244 1.098933 0.000000 31 H 11.125651 9.623689 7.235757 1.098888 1.760312 32 H 10.772905 9.626808 7.265846 1.095640 1.773760 33 H 8.774468 7.145761 4.723719 2.211762 2.585130 34 H 8.646348 7.785210 5.631234 2.728540 3.501801 31 32 33 34 31 H 0.000000 32 H 1.774191 0.000000 33 H 2.581509 3.111637 0.000000 34 H 3.494883 2.418189 3.058448 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500161 0.2993860 0.2975503 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4608860460 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001269 -0.000094 0.000723 Rot= 1.000000 0.000070 -0.000025 0.000116 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.942999719 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001351421 -0.001563646 -0.001454137 2 6 -0.002269245 0.002939200 0.002337240 3 6 0.001759926 -0.003773127 -0.001472493 4 1 -0.000838084 0.002419045 0.000579143 5 6 -0.000006515 -0.000009001 0.000003832 6 1 0.000002129 0.000001650 -0.000005298 7 1 0.000004895 0.000005046 -0.000002147 8 1 0.000006009 -0.000003225 -0.000004210 9 14 0.000035731 -0.000025753 0.000025491 10 6 -0.000004918 0.000003296 -0.000012421 11 1 -0.000001757 -0.000006682 0.000003112 12 1 0.000003048 -0.000015411 0.000001240 13 1 -0.000002623 -0.000005670 -0.000003905 14 6 -0.000002290 0.000011496 0.000003422 15 1 -0.000009342 0.000001095 -0.000002669 16 1 -0.000006032 0.000006471 0.000002424 17 1 -0.000004169 -0.000005006 -0.000007912 18 6 -0.000005924 0.000004158 0.000001752 19 6 -0.000001105 0.000003250 0.000008446 20 6 -0.000007015 -0.000000558 0.000001342 21 6 -0.000008689 0.000004779 0.000009154 22 6 -0.000005730 0.000000787 0.000001861 23 6 0.000006685 0.000002156 0.000003039 24 1 0.000000609 -0.000004306 0.000000780 25 1 -0.000004342 -0.000002407 0.000000898 26 1 -0.000004459 0.000003122 0.000004797 27 1 -0.000006383 0.000007371 0.000004466 28 1 -0.000002476 0.000010828 -0.000008230 29 6 -0.000000784 -0.000000742 -0.000001261 30 1 -0.000000587 0.000002403 -0.000003226 31 1 0.000006404 -0.000002027 -0.000003152 32 1 0.000011746 -0.000000039 -0.000002051 33 1 -0.000008386 -0.000006314 -0.000011076 34 1 0.000012250 -0.000002236 0.000001745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773127 RMS 0.000714238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019684 RMS 0.000242970 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 67 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.44D-06 DEPred=-1.55D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 7.8780D-01 9.3126D-02 Trust test= 9.34D-01 RLast= 3.10D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00063 0.00129 0.00154 0.00191 0.00253 Eigenvalues --- 0.00311 0.01174 0.01258 0.01979 0.02024 Eigenvalues --- 0.02062 0.02143 0.02188 0.02424 0.02453 Eigenvalues --- 0.02519 0.02642 0.02705 0.02747 0.03103 Eigenvalues --- 0.03277 0.03491 0.03794 0.03898 0.04377 Eigenvalues --- 0.04737 0.04889 0.05046 0.05285 0.05366 Eigenvalues --- 0.06955 0.07078 0.08340 0.08640 0.11317 Eigenvalues --- 0.11638 0.11847 0.12051 0.12225 0.12758 Eigenvalues --- 0.13058 0.13211 0.13310 0.13849 0.14002 Eigenvalues --- 0.14490 0.14625 0.14957 0.15098 0.15827 Eigenvalues --- 0.15908 0.16018 0.16124 0.16324 0.16666 Eigenvalues --- 0.16793 0.17040 0.18555 0.18668 0.19249 Eigenvalues --- 0.19573 0.19816 0.21467 0.21990 0.22295 Eigenvalues --- 0.27800 0.30260 0.31614 0.32565 0.33393 Eigenvalues --- 0.33660 0.33708 0.33810 0.33886 0.33944 Eigenvalues --- 0.34001 0.34048 0.34126 0.34192 0.34340 Eigenvalues --- 0.34550 0.34644 0.35082 0.35136 0.35148 Eigenvalues --- 0.35282 0.35351 0.35613 0.36532 0.41484 Eigenvalues --- 0.41944 0.46386 0.47042 0.50849 0.67037 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.48710933D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94324 0.05676 Iteration 1 RMS(Cart)= 0.00248835 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53005 -0.00001 -0.00001 0.00000 -0.00001 2.53004 R2 2.83995 0.00000 -0.00001 0.00003 0.00002 2.83997 R3 2.06381 -0.00001 0.00000 -0.00002 -0.00003 2.06378 R4 2.85049 0.00004 0.00002 0.00011 0.00013 2.85062 R5 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06654 R6 2.08007 -0.00001 -0.00001 -0.00002 -0.00004 2.08004 R7 2.91874 0.00001 0.00001 0.00002 0.00002 2.91877 R8 3.63946 0.00000 -0.00001 0.00005 0.00004 3.63950 R9 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R10 2.06910 0.00000 0.00000 -0.00001 -0.00001 2.06910 R11 2.07414 0.00000 -0.00001 0.00001 0.00000 2.07415 R12 3.57837 0.00000 0.00000 0.00001 0.00002 3.57838 R13 3.57708 0.00002 0.00001 0.00008 0.00009 3.57717 R14 3.58435 0.00000 0.00000 -0.00005 -0.00006 3.58429 R15 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R16 2.07150 0.00000 0.00000 -0.00002 -0.00002 2.07148 R17 2.07160 0.00000 0.00000 0.00001 0.00001 2.07161 R18 2.07193 0.00000 0.00000 -0.00001 -0.00001 2.07193 R19 2.07229 0.00000 0.00000 0.00000 0.00001 2.07229 R20 2.07003 0.00001 0.00000 0.00001 0.00001 2.07005 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66200 R22 2.65805 0.00000 0.00000 0.00001 0.00001 2.65806 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05765 0.00001 0.00000 0.00002 0.00003 2.05767 R25 2.63914 0.00001 0.00000 0.00001 0.00001 2.63915 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63639 -0.00001 0.00000 -0.00001 -0.00001 2.63638 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63972 -0.00001 0.00000 -0.00002 -0.00002 2.63970 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05519 0.00000 0.00000 0.00000 -0.00001 2.05518 R32 2.07668 0.00001 0.00000 0.00001 0.00001 2.07669 R33 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R34 2.07046 -0.00001 0.00000 -0.00001 -0.00001 2.07045 A1 2.18325 -0.00001 0.00002 -0.00010 -0.00008 2.18317 A2 2.07453 0.00002 -0.00002 0.00018 0.00016 2.07469 A3 2.02515 -0.00001 0.00000 -0.00008 -0.00008 2.02507 A4 2.21169 0.00004 0.00000 0.00019 0.00018 2.21188 A5 2.05885 0.00005 0.00003 -0.00006 -0.00003 2.05882 A6 2.01090 -0.00004 -0.00004 -0.00012 -0.00016 2.01074 A7 1.89594 0.00000 0.00001 0.00002 0.00003 1.89596 A8 1.93997 0.00021 0.00001 -0.00021 -0.00020 1.93977 A9 1.93303 -0.00022 -0.00007 0.00007 0.00000 1.93303 A10 1.87220 0.00071 0.00001 0.00013 0.00014 1.87234 A11 1.86317 -0.00071 0.00006 -0.00010 -0.00004 1.86313 A12 1.95590 0.00001 -0.00001 0.00009 0.00008 1.95599 A13 1.93838 0.00000 0.00001 -0.00005 -0.00004 1.93835 A14 1.94626 0.00000 0.00000 0.00000 0.00000 1.94627 A15 1.94407 0.00000 0.00001 -0.00001 0.00000 1.94407 A16 1.88403 0.00000 -0.00001 0.00005 0.00004 1.88407 A17 1.87061 0.00000 -0.00001 -0.00001 -0.00002 1.87059 A18 1.87718 0.00000 0.00000 0.00002 0.00001 1.87719 A19 1.91611 -0.00001 -0.00005 -0.00006 -0.00011 1.91600 A20 1.91556 -0.00001 -0.00001 -0.00030 -0.00030 1.91526 A21 1.90102 0.00001 0.00005 0.00029 0.00034 1.90136 A22 1.91233 0.00001 -0.00001 0.00002 0.00001 1.91234 A23 1.92037 0.00000 0.00000 -0.00004 -0.00004 1.92034 A24 1.89831 0.00000 0.00001 0.00009 0.00010 1.89841 A25 1.94317 0.00000 0.00002 0.00000 0.00001 1.94318 A26 1.92194 0.00000 -0.00001 0.00005 0.00003 1.92197 A27 1.96355 0.00000 0.00000 0.00001 0.00001 1.96356 A28 1.87630 0.00000 0.00002 0.00006 0.00008 1.87639 A29 1.87909 0.00000 0.00000 -0.00004 -0.00004 1.87906 A30 1.87630 -0.00001 -0.00002 -0.00008 -0.00010 1.87620 A31 1.92966 0.00001 0.00001 0.00019 0.00020 1.92985 A32 1.95243 0.00001 0.00002 0.00003 0.00005 1.95248 A33 1.93842 -0.00001 0.00000 -0.00015 -0.00015 1.93827 A34 1.87480 -0.00001 0.00000 0.00002 0.00001 1.87481 A35 1.88598 0.00000 -0.00001 -0.00003 -0.00004 1.88595 A36 1.87980 0.00000 -0.00002 -0.00006 -0.00008 1.87973 A37 2.10347 0.00001 0.00002 0.00014 0.00015 2.10362 A38 2.13386 -0.00001 -0.00002 -0.00013 -0.00015 2.13371 A39 2.04583 0.00000 0.00001 -0.00001 0.00000 2.04583 A40 2.12271 -0.00001 -0.00001 -0.00002 -0.00003 2.12268 A41 2.09197 0.00000 -0.00001 0.00003 0.00003 2.09199 A42 2.06850 0.00000 0.00001 -0.00001 0.00000 2.06851 A43 2.09384 0.00000 0.00000 0.00002 0.00003 2.09386 A44 2.09382 0.00000 0.00000 -0.00003 -0.00003 2.09380 A45 2.09552 0.00000 -0.00001 0.00000 0.00000 2.09552 A46 2.08742 0.00000 0.00000 -0.00001 0.00000 2.08742 A47 2.09746 0.00000 0.00000 0.00001 0.00001 2.09746 A48 2.09831 0.00000 0.00000 0.00000 0.00000 2.09830 A49 2.09504 0.00000 0.00000 -0.00001 -0.00002 2.09502 A50 2.09560 0.00000 0.00000 0.00002 0.00002 2.09562 A51 2.09254 0.00000 0.00001 -0.00001 0.00000 2.09254 A52 2.12152 0.00001 0.00000 0.00002 0.00003 2.12155 A53 2.09011 0.00000 0.00000 0.00001 0.00001 2.09012 A54 2.07155 -0.00001 0.00000 -0.00003 -0.00003 2.07152 A55 1.94607 0.00000 0.00000 -0.00001 0.00000 1.94607 A56 1.94551 0.00000 0.00000 0.00001 0.00001 1.94552 A57 1.94524 -0.00001 -0.00001 -0.00003 -0.00004 1.94520 A58 1.85771 0.00000 0.00000 0.00001 0.00002 1.85773 A59 1.88234 0.00000 0.00000 0.00002 0.00002 1.88236 A60 1.88307 0.00000 0.00000 0.00000 0.00001 1.88307 D1 -3.10375 -0.00051 0.00019 -0.00004 0.00014 -3.10360 D2 -0.02878 0.00052 -0.00003 0.00002 -0.00001 -0.02879 D3 0.06295 -0.00051 0.00028 -0.00001 0.00027 0.06321 D4 3.13792 0.00052 0.00006 0.00005 0.00011 3.13803 D5 2.12467 0.00000 0.00016 0.00011 0.00027 2.12494 D6 -2.08504 0.00000 0.00016 0.00013 0.00030 -2.08474 D7 0.02008 0.00000 0.00016 0.00012 0.00028 0.02036 D8 -1.04139 0.00000 0.00007 0.00009 0.00016 -1.04123 D9 1.03209 0.00000 0.00007 0.00011 0.00018 1.03227 D10 3.13721 0.00000 0.00007 0.00009 0.00016 3.13737 D11 -0.52360 0.00202 0.00000 0.00000 0.00000 -0.52360 D12 -2.57954 0.00103 -0.00002 -0.00005 -0.00006 -2.57961 D13 1.51734 0.00103 0.00004 -0.00007 -0.00003 1.51731 D14 2.68303 0.00101 0.00021 -0.00006 0.00014 2.68318 D15 0.62709 0.00002 0.00019 -0.00011 0.00008 0.62717 D16 -1.55921 0.00002 0.00025 -0.00013 0.00011 -1.55910 D17 1.01723 0.00022 0.00002 -0.00041 -0.00039 1.01685 D18 3.11939 0.00022 0.00002 -0.00038 -0.00036 3.11903 D19 -1.06647 0.00023 0.00002 -0.00036 -0.00033 -1.06680 D20 -1.05305 -0.00033 0.00000 -0.00039 -0.00039 -1.05344 D21 1.04911 -0.00033 0.00000 -0.00036 -0.00036 1.04875 D22 -3.13675 -0.00033 0.00001 -0.00034 -0.00034 -3.13708 D23 -3.09251 0.00010 -0.00007 -0.00040 -0.00047 -3.09298 D24 -0.99035 0.00010 -0.00008 -0.00037 -0.00044 -0.99080 D25 1.10697 0.00010 -0.00007 -0.00035 -0.00042 1.10655 D26 0.99992 0.00021 -0.00010 -0.00168 -0.00177 0.99814 D27 -1.10302 0.00022 -0.00006 -0.00147 -0.00152 -1.10454 D28 3.10367 0.00021 -0.00010 -0.00158 -0.00167 3.10200 D29 3.06093 -0.00033 -0.00009 -0.00167 -0.00176 3.05916 D30 0.95799 -0.00032 -0.00005 -0.00147 -0.00152 0.95648 D31 -1.11851 -0.00033 -0.00009 -0.00157 -0.00166 -1.12017 D32 -1.17737 0.00010 -0.00005 -0.00153 -0.00158 -1.17895 D33 3.00288 0.00011 -0.00001 -0.00132 -0.00133 3.00155 D34 0.92638 0.00010 -0.00005 -0.00143 -0.00148 0.92490 D35 3.13433 0.00001 0.00015 -0.00028 -0.00013 3.13420 D36 -1.06944 0.00001 0.00018 -0.00017 0.00001 -1.06944 D37 1.02320 0.00001 0.00014 -0.00024 -0.00010 1.02310 D38 -1.04397 -0.00001 0.00011 -0.00068 -0.00057 -1.04453 D39 1.03545 0.00000 0.00014 -0.00057 -0.00043 1.03502 D40 3.12809 -0.00001 0.00010 -0.00063 -0.00054 3.12755 D41 1.04234 0.00000 0.00012 -0.00058 -0.00046 1.04188 D42 3.12175 0.00000 0.00015 -0.00047 -0.00033 3.12143 D43 -1.06880 0.00000 0.00011 -0.00054 -0.00043 -1.06923 D44 3.11116 -0.00001 0.00028 -0.00199 -0.00172 3.10944 D45 -1.08337 -0.00001 0.00029 -0.00182 -0.00153 -1.08490 D46 1.01763 -0.00001 0.00028 -0.00198 -0.00170 1.01592 D47 1.00593 0.00000 0.00034 -0.00174 -0.00140 1.00454 D48 3.09459 0.00000 0.00036 -0.00157 -0.00121 3.09338 D49 -1.08760 0.00000 0.00035 -0.00173 -0.00138 -1.08898 D50 -1.09386 0.00000 0.00034 -0.00176 -0.00142 -1.09528 D51 0.99479 0.00000 0.00035 -0.00159 -0.00124 0.99356 D52 3.09579 0.00000 0.00034 -0.00175 -0.00140 3.09438 D53 1.14897 0.00000 0.00051 0.00177 0.00228 1.15125 D54 -1.98456 0.00000 0.00053 0.00193 0.00247 -1.98210 D55 -3.03309 0.00000 0.00049 0.00185 0.00234 -3.03075 D56 0.11656 0.00000 0.00050 0.00202 0.00252 0.11909 D57 -0.93828 0.00000 0.00049 0.00190 0.00239 -0.93589 D58 2.21138 0.00000 0.00050 0.00207 0.00257 2.21395 D59 -3.13339 0.00000 0.00002 0.00022 0.00024 -3.13315 D60 0.01041 0.00000 0.00004 0.00022 0.00027 0.01067 D61 0.00054 0.00000 0.00000 0.00007 0.00007 0.00061 D62 -3.13885 0.00000 0.00002 0.00007 0.00009 -3.13876 D63 3.13513 0.00000 -0.00002 -0.00017 -0.00019 3.13493 D64 -0.00906 0.00000 -0.00001 -0.00021 -0.00023 -0.00929 D65 0.00134 0.00000 -0.00001 -0.00001 -0.00002 0.00133 D66 3.14034 0.00000 0.00001 -0.00005 -0.00005 3.14029 D67 -0.00155 0.00000 0.00000 -0.00008 -0.00008 -0.00163 D68 -3.14137 0.00000 0.00001 -0.00003 -0.00002 -3.14138 D69 3.13787 0.00000 -0.00002 -0.00008 -0.00010 3.13777 D70 -0.00195 0.00000 -0.00001 -0.00003 -0.00004 -0.00199 D71 0.00068 0.00000 0.00001 0.00003 0.00004 0.00071 D72 -3.14026 0.00000 0.00000 0.00002 0.00002 -3.14023 D73 3.14050 0.00000 -0.00001 -0.00002 -0.00003 3.14047 D74 -0.00044 0.00000 -0.00002 -0.00002 -0.00004 -0.00048 D75 0.00116 0.00000 -0.00001 0.00003 0.00001 0.00118 D76 -3.14030 0.00000 -0.00001 0.00002 0.00001 -3.14029 D77 -3.14109 0.00000 0.00000 0.00003 0.00003 -3.14106 D78 0.00064 0.00000 0.00000 0.00002 0.00002 0.00066 D79 -0.00221 0.00000 0.00001 -0.00003 -0.00002 -0.00224 D80 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D81 3.13925 0.00000 0.00001 -0.00003 -0.00001 3.13923 D82 0.00022 0.00000 0.00000 0.00002 0.00002 0.00024 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009252 0.001800 NO RMS Displacement 0.002488 0.001200 NO Predicted change in Energy=-8.770861D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065473 0.627271 0.038935 2 6 0 0.271916 -0.094356 1.114997 3 6 0 1.478756 0.110573 1.996510 4 1 0 2.291334 0.534808 1.387167 5 6 0 1.986222 -1.231995 2.567131 6 1 0 2.243315 -1.931024 1.761173 7 1 0 2.876042 -1.092930 3.189809 8 1 0 1.221534 -1.718316 3.186364 9 14 0 1.100188 1.390216 3.385195 10 6 0 -0.388711 0.810971 4.401743 11 1 0 -0.622302 1.518635 5.205920 12 1 0 -1.275436 0.734505 3.761838 13 1 0 -0.227174 -0.171727 4.859967 14 6 0 0.723723 3.077574 2.614238 15 1 0 0.474034 3.809285 3.391658 16 1 0 1.581037 3.471821 2.055545 17 1 0 -0.123635 3.014147 1.922926 18 6 0 2.624345 1.555798 4.501928 19 6 0 3.822934 2.100289 4.000665 20 6 0 4.960440 2.223459 4.798882 21 6 0 4.927185 1.803447 6.130389 22 6 0 3.752638 1.261415 6.652860 23 6 0 2.619160 1.139828 5.845591 24 1 0 1.715210 0.714550 6.275464 25 1 0 3.717868 0.933073 7.688850 26 1 0 5.811226 1.899031 6.755748 27 1 0 5.871549 2.647964 4.384200 28 1 0 3.874133 2.438597 2.966946 29 6 0 -1.303495 0.419207 -0.787234 30 1 0 -1.922718 1.326468 -0.820507 31 1 0 -1.055167 0.173783 -1.829184 32 1 0 -1.919916 -0.393683 -0.387676 33 1 0 0.606905 1.419800 -0.296480 34 1 0 -0.413794 -0.881855 1.439851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338838 0.000000 3 C 2.546315 1.508484 0.000000 4 H 2.716765 2.132597 1.100708 0.000000 5 C 3.749413 2.518285 1.544545 2.146393 0.000000 6 H 3.852464 2.770795 2.192727 2.494497 1.097409 7 H 4.641078 3.476128 2.196541 2.498187 1.094918 8 H 4.130917 2.798139 2.196987 3.075411 1.097591 9 Si 3.624680 2.836158 1.925941 2.478440 2.886222 10 C 4.378621 3.472570 3.124602 4.043090 3.630402 11 H 5.272791 4.487429 4.086245 4.903067 4.618828 12 H 3.916059 3.176016 3.330353 4.289614 3.991599 13 H 4.889468 3.778873 3.345038 4.347691 3.358629 14 C 3.641290 3.537371 3.123261 3.229359 4.490936 15 H 4.653711 4.523544 4.078771 4.247677 5.327388 16 H 3.856056 3.913572 3.363322 3.094720 4.748872 17 H 3.041378 3.236048 3.317200 3.502318 4.785000 18 C 5.292976 4.441648 3.110976 3.294701 3.452888 19 C 5.743239 5.074769 3.670256 3.409824 4.066036 20 C 7.103852 6.397307 4.943653 4.649244 5.076106 21 C 7.963406 7.101221 5.643265 5.572729 5.528108 22 C 7.663166 6.679931 5.308161 5.512794 5.102010 23 C 6.417727 5.423217 4.144311 4.511216 4.095663 24 H 6.486350 5.419211 4.327834 4.925411 4.196930 25 H 8.539811 7.493046 6.171942 6.473394 5.823927 26 H 9.014907 8.153259 6.679763 6.562958 6.479081 27 H 7.629728 7.040163 5.606786 5.124995 5.783735 28 H 5.232078 4.777189 3.478401 2.936898 4.146964 29 C 1.502846 2.522726 3.947835 4.202877 4.980007 30 H 2.162608 3.252896 4.580830 4.822735 5.770757 31 H 2.162178 3.240563 4.589193 4.655568 5.527553 32 H 2.159468 2.674276 4.182056 4.663345 4.969061 33 H 1.092107 2.096939 2.780648 2.540704 4.139421 34 H 2.088385 1.093564 2.208286 3.054083 2.674591 6 7 8 9 10 6 H 0.000000 7 H 1.773061 0.000000 8 H 1.766481 1.768761 0.000000 9 Si 3.869732 3.059060 3.117248 0.000000 10 C 4.628035 3.968908 3.235325 1.893599 0.000000 11 H 5.654927 4.808678 4.237475 2.509682 1.096383 12 H 4.846578 4.571816 3.547162 2.493072 1.096178 13 H 4.336008 3.642525 2.700303 2.525175 1.096248 14 C 5.303106 4.728304 4.855482 1.892955 3.093570 15 H 6.224145 5.462792 5.581691 2.498801 3.279404 16 H 5.451238 4.878580 5.324051 2.516399 4.057669 17 H 5.484828 5.241292 5.079564 2.504621 3.326978 18 C 4.451387 2.966609 3.797159 1.896725 3.105369 19 C 4.874629 3.427936 4.691707 2.880338 4.422800 20 C 5.819808 4.234651 5.667206 4.194562 5.546734 21 C 6.343459 4.609034 5.899318 4.727870 5.677322 22 C 6.033102 4.278327 5.225120 4.210667 4.735104 23 C 5.123852 3.479135 4.146545 2.902330 3.352631 24 H 5.258971 3.759758 3.962965 3.031242 2.818974 25 H 6.746459 5.005470 5.790849 5.057931 5.261556 26 H 7.234991 5.503005 6.847699 5.814929 6.720449 27 H 6.404020 4.939020 6.490135 5.034463 6.524240 28 H 4.817368 3.676620 4.936026 2.994796 4.783268 29 C 4.959619 5.964223 5.170518 4.912201 5.283539 30 H 5.884909 6.705536 5.933974 5.179764 5.467248 31 H 5.310448 6.499942 5.824013 5.771916 6.298779 32 H 4.930869 6.023999 4.939345 5.151494 5.170524 33 H 4.259084 4.859733 4.728187 3.714692 4.840994 34 H 2.874758 3.732282 2.534615 3.352434 3.411612 11 12 13 14 15 11 H 0.000000 12 H 1.768281 0.000000 13 H 1.770066 1.768049 0.000000 14 C 3.310422 3.286883 4.062691 0.000000 15 H 3.120990 3.556958 4.300707 1.096416 0.000000 16 H 4.312134 4.308570 4.940633 1.096611 1.767635 17 H 3.641878 3.147223 4.334365 1.095423 1.773873 18 C 3.322304 4.053462 3.353162 3.080835 3.306772 19 C 4.642315 5.283539 4.722693 3.533040 3.808764 20 C 5.641761 6.494505 5.714191 4.842722 4.962153 21 C 5.633167 6.724967 5.664159 5.626350 5.599517 22 C 4.615182 5.823845 4.594264 5.365001 5.279804 23 C 3.325620 4.435560 3.285307 4.217723 4.212998 24 H 2.693407 3.906748 2.561635 4.468949 4.408429 25 H 5.034372 6.355622 4.978605 6.270206 6.104172 26 H 6.628496 7.780771 6.659151 6.665115 6.591798 27 H 6.642342 7.424827 6.735832 5.460535 5.609543 28 H 5.106591 5.482139 5.217091 3.233849 3.690507 29 C 6.131122 4.560072 5.779148 4.769333 5.667043 30 H 6.168130 4.665542 6.114511 4.676269 5.445285 31 H 7.175562 5.623385 6.749051 5.598254 6.543127 32 H 6.052197 4.348176 5.518370 5.296219 6.138347 33 H 5.638894 4.525791 5.460549 3.351737 4.396550 34 H 4.470918 2.957477 3.498043 4.283714 5.157963 16 17 18 19 20 16 H 0.000000 17 H 1.770017 0.000000 18 C 3.277869 4.040969 0.000000 19 C 3.269662 4.552751 1.408670 0.000000 20 C 4.528209 5.894416 2.447711 1.395078 0.000000 21 C 5.530329 6.684260 2.831305 2.417273 1.396576 22 C 5.544101 6.361592 2.446674 2.782587 2.412788 23 C 4.569501 5.140360 1.406587 2.403188 2.784142 24 H 5.042644 5.254911 2.163251 3.396687 3.871513 25 H 6.537998 7.234217 3.426375 3.869902 3.400146 26 H 6.516140 7.734484 3.918383 3.403571 2.158336 27 H 4.950744 6.491086 3.427976 2.154964 1.087330 28 H 2.675163 4.171737 2.167366 1.088874 2.140639 29 C 5.071525 3.933287 6.685432 7.213202 8.584690 30 H 5.015028 3.689361 7.004048 7.540226 8.930845 31 H 5.737398 4.797264 7.451963 7.841838 9.182590 32 H 5.759177 4.492083 6.954065 7.645768 9.004950 33 H 3.269823 2.828674 5.207042 5.410302 6.749952 34 H 4.828346 3.936545 4.954671 5.779344 7.057511 21 22 23 24 25 21 C 0.000000 22 C 1.395111 0.000000 23 C 2.418363 1.396868 0.000000 24 H 3.394632 2.143036 1.087555 0.000000 25 H 2.156108 1.087333 2.155808 2.460904 0.000000 26 H 1.087078 2.157527 3.405006 4.290806 2.487147 27 H 2.157361 3.399871 3.871456 4.958843 4.301152 28 H 3.394069 3.871238 3.398287 4.310403 4.958568 29 C 9.412279 9.034866 7.739566 7.686450 9.865198 30 H 9.770549 9.384302 8.068479 7.997610 10.216659 31 H 10.089556 9.810352 8.563649 8.582117 10.674800 32 H 9.705429 9.191647 7.861838 7.670708 9.938570 33 H 7.753493 7.629814 6.469358 6.701953 8.583734 34 H 7.598556 7.009153 5.718091 5.519450 7.708086 26 27 28 29 30 26 H 0.000000 27 H 2.487726 0.000000 28 H 4.289345 2.458071 0.000000 29 C 10.474050 9.120983 6.706686 0.000000 30 H 10.841649 9.464984 7.013210 1.098939 0.000000 31 H 11.127663 9.628452 7.240873 1.098890 1.760329 32 H 10.772911 9.629608 7.269547 1.095633 1.773773 33 H 8.777730 7.150778 4.728920 2.211708 2.585015 34 H 8.645402 7.786806 5.634158 2.728412 3.501822 31 32 33 34 31 H 0.000000 32 H 1.774190 0.000000 33 H 2.581515 3.111569 0.000000 34 H 3.494612 2.417968 3.058478 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2505775 0.2993067 0.2975351 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4498774028 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000231 0.000242 -0.000073 Rot= 1.000000 -0.000004 0.000015 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942999820 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001344416 -0.001566640 -0.001468574 2 6 -0.002244549 0.002960517 0.002380341 3 6 0.001735077 -0.003795795 -0.001490694 4 1 -0.000825599 0.002411765 0.000573251 5 6 0.000003301 0.000001384 -0.000003686 6 1 0.000006556 0.000001515 -0.000002593 7 1 0.000004139 0.000002744 -0.000000659 8 1 0.000006084 -0.000001668 -0.000002337 9 14 -0.000000230 -0.000002982 0.000000393 10 6 0.000000293 -0.000004625 -0.000001593 11 1 -0.000002385 -0.000006702 0.000000288 12 1 0.000000835 -0.000007788 -0.000002365 13 1 0.000000840 -0.000006641 -0.000002499 14 6 -0.000000529 0.000004917 -0.000000145 15 1 -0.000007214 -0.000001265 0.000001391 16 1 -0.000004879 0.000003891 0.000005712 17 1 -0.000006676 -0.000006201 -0.000002782 18 6 -0.000004439 -0.000001068 0.000003695 19 6 -0.000001471 0.000002994 0.000000107 20 6 -0.000004484 0.000004329 0.000005795 21 6 -0.000003064 0.000004445 0.000002195 22 6 -0.000004118 0.000000157 0.000002907 23 6 0.000000795 0.000000602 0.000002443 24 1 -0.000002889 -0.000004196 -0.000002039 25 1 -0.000003299 -0.000001228 0.000001220 26 1 -0.000003874 0.000004572 0.000003618 27 1 -0.000004039 0.000007878 0.000005211 28 1 -0.000003905 0.000004582 0.000003089 29 6 0.000001742 -0.000001158 -0.000001805 30 1 0.000002190 -0.000002539 -0.000002404 31 1 0.000005628 -0.000000261 -0.000003106 32 1 0.000006530 -0.000002665 -0.000003402 33 1 0.000003535 -0.000000273 0.000000054 34 1 0.000005685 -0.000002598 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795795 RMS 0.000716445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020357 RMS 0.000242969 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 67 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.02D-07 DEPred=-8.77D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.02D-03 DXMaxT set to 4.68D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00062 0.00102 0.00155 0.00192 0.00251 Eigenvalues --- 0.00311 0.01175 0.01266 0.01979 0.02025 Eigenvalues --- 0.02062 0.02143 0.02187 0.02416 0.02442 Eigenvalues --- 0.02518 0.02645 0.02694 0.02748 0.03106 Eigenvalues --- 0.03202 0.03528 0.03763 0.03899 0.04373 Eigenvalues --- 0.04737 0.04947 0.05046 0.05291 0.05382 Eigenvalues --- 0.06953 0.07078 0.08306 0.08631 0.11320 Eigenvalues --- 0.11639 0.11866 0.12090 0.12306 0.12855 Eigenvalues --- 0.13063 0.13265 0.13315 0.13950 0.14126 Eigenvalues --- 0.14441 0.14631 0.14927 0.15112 0.15828 Eigenvalues --- 0.15908 0.16015 0.16117 0.16372 0.16668 Eigenvalues --- 0.16796 0.17054 0.18539 0.18641 0.19324 Eigenvalues --- 0.19584 0.19848 0.21467 0.21954 0.22295 Eigenvalues --- 0.27879 0.30600 0.31615 0.32568 0.33392 Eigenvalues --- 0.33661 0.33704 0.33811 0.33873 0.33922 Eigenvalues --- 0.34001 0.34048 0.34127 0.34195 0.34338 Eigenvalues --- 0.34553 0.34641 0.35082 0.35137 0.35148 Eigenvalues --- 0.35283 0.35350 0.35630 0.36534 0.41492 Eigenvalues --- 0.41945 0.46396 0.47049 0.50854 0.67059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.29646901D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22581 -0.21715 -0.00866 Iteration 1 RMS(Cart)= 0.00056208 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53004 -0.00001 0.00000 0.00000 -0.00001 2.53003 R2 2.83997 0.00000 0.00001 0.00000 0.00001 2.83997 R3 2.06378 0.00000 -0.00001 0.00000 0.00000 2.06378 R4 2.85062 0.00000 0.00003 -0.00003 0.00000 2.85062 R5 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R6 2.08004 0.00000 -0.00001 0.00000 0.00000 2.08003 R7 2.91877 0.00000 0.00000 0.00001 0.00002 2.91878 R8 3.63950 0.00000 0.00001 0.00002 0.00003 3.63953 R9 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R10 2.06910 0.00000 0.00000 0.00000 0.00000 2.06909 R11 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R12 3.57838 0.00000 0.00000 0.00001 0.00001 3.57839 R13 3.57717 0.00001 0.00002 0.00001 0.00003 3.57720 R14 3.58429 0.00000 -0.00001 0.00000 -0.00001 3.58428 R15 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R16 2.07148 0.00000 0.00000 0.00000 0.00000 2.07147 R17 2.07161 0.00000 0.00000 0.00000 0.00001 2.07161 R18 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R19 2.07229 0.00000 0.00000 -0.00001 -0.00001 2.07229 R20 2.07005 0.00001 0.00000 0.00001 0.00002 2.07007 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66200 R22 2.65806 0.00000 0.00000 0.00000 0.00000 2.65807 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05767 0.00000 0.00001 -0.00001 0.00000 2.05767 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63638 0.00000 0.00000 0.00001 0.00000 2.63638 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63970 0.00000 0.00000 0.00000 -0.00001 2.63969 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R33 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R34 2.07045 0.00000 0.00000 0.00000 0.00000 2.07044 A1 2.18317 0.00000 -0.00002 0.00002 0.00000 2.18317 A2 2.07469 0.00000 0.00004 -0.00004 0.00000 2.07469 A3 2.02507 0.00000 -0.00002 0.00002 0.00000 2.02508 A4 2.21188 0.00001 0.00004 -0.00004 0.00000 2.21188 A5 2.05882 0.00006 -0.00001 0.00003 0.00002 2.05884 A6 2.01074 -0.00002 -0.00003 0.00000 -0.00003 2.01072 A7 1.89596 0.00000 0.00000 0.00001 0.00002 1.89598 A8 1.93977 0.00023 -0.00005 0.00000 -0.00005 1.93973 A9 1.93303 -0.00024 0.00001 -0.00002 -0.00001 1.93302 A10 1.87234 0.00070 0.00003 -0.00003 0.00000 1.87234 A11 1.86313 -0.00070 -0.00002 0.00007 0.00005 1.86319 A12 1.95599 0.00001 0.00002 -0.00003 -0.00001 1.95598 A13 1.93835 0.00000 -0.00001 0.00001 0.00000 1.93835 A14 1.94627 0.00000 0.00000 0.00000 0.00000 1.94627 A15 1.94407 0.00000 0.00000 0.00001 0.00001 1.94408 A16 1.88407 0.00000 0.00001 0.00000 0.00002 1.88409 A17 1.87059 0.00000 0.00000 -0.00001 -0.00001 1.87058 A18 1.87719 0.00000 0.00000 -0.00002 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0.00000 0.00000 0.00000 1.94552 A57 1.94520 0.00000 -0.00001 0.00000 -0.00001 1.94519 A58 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A59 1.88236 0.00000 0.00000 0.00000 0.00001 1.88237 A60 1.88307 0.00000 0.00000 0.00000 0.00000 1.88307 D1 -3.10360 -0.00051 0.00000 0.00003 0.00003 -3.10357 D2 -0.02879 0.00052 0.00000 -0.00004 -0.00004 -0.02882 D3 0.06321 -0.00051 0.00002 0.00009 0.00011 0.06332 D4 3.13803 0.00052 0.00002 0.00002 0.00004 3.13807 D5 2.12494 0.00000 0.00004 0.00009 0.00013 2.12507 D6 -2.08474 0.00000 0.00004 0.00009 0.00013 -2.08461 D7 0.02036 0.00000 0.00004 0.00009 0.00013 0.02049 D8 -1.04123 0.00000 0.00002 0.00003 0.00005 -1.04118 D9 1.03227 0.00000 0.00003 0.00003 0.00006 1.03233 D10 3.13737 0.00000 0.00003 0.00002 0.00005 3.13742 D11 -0.52360 0.00202 0.00000 0.00000 0.00000 -0.52360 D12 -2.57961 0.00103 -0.00001 0.00003 0.00001 -2.57959 D13 1.51731 0.00103 -0.00001 0.00008 0.00007 1.51738 D14 2.68318 0.00101 0.00000 0.00007 0.00007 2.68325 D15 0.62717 0.00002 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0.00010 -0.00030 0.00012 -0.00018 3.00137 D34 0.92490 0.00010 -0.00033 0.00002 -0.00030 0.92460 D35 3.13420 0.00000 -0.00005 -0.00016 -0.00021 3.13399 D36 -1.06944 0.00000 -0.00003 -0.00014 -0.00016 -1.06960 D37 1.02310 0.00000 -0.00004 -0.00015 -0.00019 1.02291 D38 -1.04453 0.00000 -0.00014 -0.00014 -0.00029 -1.04482 D39 1.03502 0.00000 -0.00012 -0.00012 -0.00024 1.03478 D40 3.12755 0.00000 -0.00014 -0.00013 -0.00027 3.12728 D41 1.04188 0.00000 -0.00012 -0.00006 -0.00018 1.04169 D42 3.12143 0.00000 -0.00010 -0.00004 -0.00014 3.12129 D43 -1.06923 0.00000 -0.00011 -0.00005 -0.00016 -1.06939 D44 3.10944 0.00000 -0.00043 -0.00091 -0.00134 3.10810 D45 -1.08490 0.00000 -0.00039 -0.00089 -0.00128 -1.08618 D46 1.01592 0.00000 -0.00043 -0.00087 -0.00130 1.01463 D47 1.00454 0.00000 -0.00037 -0.00088 -0.00125 1.00329 D48 3.09338 0.00000 -0.00033 -0.00086 -0.00119 3.09219 D49 -1.08898 0.00000 -0.00036 -0.00084 -0.00121 -1.09019 D50 -1.09528 0.00000 -0.00037 -0.00089 -0.00126 -1.09654 D51 0.99356 0.00000 -0.00033 -0.00087 -0.00120 0.99236 D52 3.09438 0.00000 -0.00037 -0.00085 -0.00122 3.09316 D53 1.15125 0.00000 0.00044 -0.00009 0.00035 1.15160 D54 -1.98210 0.00000 0.00048 0.00000 0.00048 -1.98162 D55 -3.03075 0.00000 0.00045 -0.00018 0.00027 -3.03048 D56 0.11909 0.00000 0.00049 -0.00009 0.00040 0.11949 D57 -0.93589 0.00000 0.00047 -0.00015 0.00031 -0.93558 D58 2.21395 0.00000 0.00050 -0.00006 0.00044 2.21440 D59 -3.13315 0.00000 0.00005 0.00007 0.00013 -3.13302 D60 0.01067 0.00000 0.00005 0.00007 0.00013 0.01080 D61 0.00061 0.00000 0.00001 -0.00002 0.00000 0.00060 D62 -3.13876 0.00000 0.00002 -0.00002 0.00000 -3.13876 D63 3.13493 0.00000 -0.00004 -0.00009 -0.00013 3.13480 D64 -0.00929 0.00000 -0.00005 -0.00006 -0.00011 -0.00940 D65 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D66 3.14029 0.00000 -0.00001 0.00003 0.00002 3.14031 D67 -0.00163 0.00000 -0.00002 0.00002 0.00001 -0.00162 D68 -3.14138 0.00000 -0.00001 0.00001 0.00000 -3.14138 D69 3.13777 0.00000 -0.00002 0.00002 0.00000 3.13777 D70 -0.00199 0.00000 -0.00001 0.00001 0.00000 -0.00199 D71 0.00071 0.00000 0.00001 -0.00002 -0.00001 0.00070 D72 -3.14023 0.00000 0.00001 -0.00002 -0.00002 -3.14025 D73 3.14047 0.00000 -0.00001 0.00000 -0.00001 3.14046 D74 -0.00048 0.00000 -0.00001 -0.00001 -0.00002 -0.00049 D75 0.00118 0.00000 0.00000 0.00000 0.00001 0.00119 D76 -3.14029 0.00000 0.00000 -0.00001 -0.00001 -3.14030 D77 -3.14106 0.00000 0.00001 0.00001 0.00002 -3.14104 D78 0.00066 0.00000 0.00000 -0.00001 0.00000 0.00065 D79 -0.00224 0.00000 -0.00001 0.00000 0.00000 -0.00224 D80 -3.14123 0.00000 0.00000 -0.00003 -0.00002 -3.14125 D81 3.13923 0.00000 -0.00001 0.00002 0.00002 3.13925 D82 0.00024 0.00000 0.00000 -0.00001 0.00000 0.00024 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-1.798984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065741 0.627046 0.039002 2 6 0 0.271885 -0.094391 1.115113 3 6 0 1.478850 0.110772 1.996397 4 1 0 2.291302 0.534985 1.386875 5 6 0 1.986487 -1.231713 2.567088 6 1 0 2.243375 -1.930859 1.761165 7 1 0 2.876459 -1.092540 3.189523 8 1 0 1.221971 -1.717961 3.186596 9 14 0 1.100338 1.390509 3.385031 10 6 0 -0.388673 0.811350 4.401474 11 1 0 -0.622156 1.518917 5.205769 12 1 0 -1.275403 0.735090 3.761556 13 1 0 -0.227283 -0.171446 4.859548 14 6 0 0.723973 3.077840 2.613926 15 1 0 0.472980 3.809324 3.391141 16 1 0 1.581721 3.472622 2.056284 17 1 0 -0.122561 3.014023 1.921628 18 6 0 2.624388 1.555937 4.501925 19 6 0 3.822985 2.100644 4.000919 20 6 0 4.960443 2.223556 4.799248 21 6 0 4.927134 1.803055 6.130598 22 6 0 3.752573 1.260803 6.652814 23 6 0 2.619146 1.139481 5.845438 24 1 0 1.715184 0.714006 6.275090 25 1 0 3.717752 0.932070 7.688678 26 1 0 5.811147 1.898425 6.756030 27 1 0 5.871562 2.648240 4.384770 28 1 0 3.874228 2.439328 2.967325 29 6 0 -1.303905 0.418774 -0.786909 30 1 0 -1.923124 1.326032 -0.820322 31 1 0 -1.055751 0.173065 -1.828835 32 1 0 -1.920257 -0.394005 -0.387026 33 1 0 0.606566 1.419511 -0.296703 34 1 0 -0.413723 -0.881860 1.440256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338835 0.000000 3 C 2.546311 1.508482 0.000000 4 H 2.716780 2.132608 1.100706 0.000000 5 C 3.749379 2.518252 1.544554 2.146401 0.000000 6 H 3.852368 2.770699 2.192735 2.494550 1.097410 7 H 4.641045 3.476102 2.196547 2.498156 1.094917 8 H 4.130933 2.798157 2.197003 3.075424 1.097594 9 Si 3.624711 2.836158 1.925956 2.478497 2.886233 10 C 4.378289 3.472300 3.124555 4.043074 3.630490 11 H 5.272619 4.487263 4.086216 4.903092 4.618833 12 H 3.915657 3.175814 3.330386 4.289585 3.991866 13 H 4.888901 3.778346 3.344873 4.347618 3.358619 14 C 3.641467 3.537495 3.123248 3.229286 4.490922 15 H 4.653381 4.523243 4.078771 4.247902 5.327459 16 H 3.857572 3.914723 3.363957 3.095372 4.749266 17 H 3.040587 3.235474 3.316471 3.501189 4.784452 18 C 5.293139 4.441660 3.111018 3.294970 3.452752 19 C 5.743733 5.075073 3.670514 3.410361 4.066103 20 C 7.104317 6.397523 4.943817 4.649718 5.076005 21 C 7.963626 7.101178 5.643235 5.573017 5.527732 22 C 7.663138 6.679661 5.307976 5.512916 5.101456 23 C 6.417625 5.422918 4.144108 4.511283 4.095167 24 H 6.485989 5.418669 4.327466 4.925303 4.196273 25 H 8.539637 7.492621 6.171651 6.473419 5.823222 26 H 9.015137 8.153201 6.679716 6.563239 6.478658 27 H 7.630367 7.040530 5.607048 5.125571 5.783754 28 H 5.232858 4.777792 3.478895 2.937686 4.147323 29 C 1.502849 2.522725 3.947833 4.202899 4.979968 30 H 2.162612 3.252933 4.580851 4.822745 5.770760 31 H 2.162182 3.240522 4.589170 4.655593 5.527455 32 H 2.159462 2.674262 4.182038 4.663366 4.969024 33 H 1.092106 2.096934 2.780644 2.540700 4.139380 34 H 2.088396 1.093564 2.208267 3.054089 2.674539 6 7 8 9 10 6 H 0.000000 7 H 1.773071 0.000000 8 H 1.766477 1.768754 0.000000 9 Si 3.869750 3.059144 3.117171 0.000000 10 C 4.628025 3.969220 3.235354 1.893604 0.000000 11 H 5.654866 4.808873 4.237363 2.509693 1.096383 12 H 4.846715 4.572244 3.547523 2.493089 1.096175 13 H 4.335858 3.642886 2.700152 2.525169 1.096251 14 C 5.303098 4.728274 4.855478 1.892971 3.093588 15 H 6.224213 5.463115 5.581551 2.498856 3.278882 16 H 5.451834 4.878656 5.324395 2.516445 4.057677 17 H 5.484092 5.240757 5.079329 2.504562 3.327495 18 C 4.451368 2.966541 3.796744 1.896720 3.105324 19 C 4.874903 3.427929 4.691497 2.880350 4.422758 20 C 5.819929 4.234465 5.666778 4.194566 5.546674 21 C 6.343234 4.608650 5.898553 4.727864 5.677249 22 C 6.032629 4.277872 5.224141 4.210650 4.735025 23 C 5.123424 3.478794 4.145662 2.902308 3.352563 24 H 5.258309 3.759374 3.961883 3.031193 2.818888 25 H 6.745781 5.004919 5.789674 5.057904 5.261465 26 H 7.234714 5.502566 6.846871 5.814923 6.720375 27 H 6.404311 4.938896 6.489840 5.034475 6.524185 28 H 4.817991 3.676820 4.936152 2.994823 4.783244 29 C 4.959501 5.964187 5.170535 4.912203 5.283094 30 H 5.884822 6.705546 5.934047 5.179815 5.466863 31 H 5.310257 6.499842 5.823963 5.771940 6.298345 32 H 4.930769 6.023964 4.939356 5.151399 5.169948 33 H 4.258984 4.859689 4.728194 3.714811 4.840787 34 H 2.874639 3.732241 2.534614 3.352341 3.411216 11 12 13 14 15 11 H 0.000000 12 H 1.768295 0.000000 13 H 1.770062 1.768035 0.000000 14 C 3.310582 3.286798 4.062704 0.000000 15 H 3.120603 3.555976 4.300362 1.096416 0.000000 16 H 4.311994 4.308735 4.940650 1.096608 1.767631 17 H 3.642872 3.147685 4.334692 1.095431 1.773877 18 C 3.322169 4.053431 3.353173 3.080958 3.307590 19 C 4.642128 5.283522 4.722744 3.533063 3.809718 20 C 5.641559 6.494468 5.714208 4.842841 4.963341 21 C 5.632998 6.724907 5.664119 5.626599 5.600824 22 C 4.615064 5.823769 4.594170 5.365319 5.281022 23 C 3.325535 4.435494 3.285219 4.218007 4.213984 24 H 2.693415 3.906649 2.561437 4.469265 4.409221 25 H 5.034285 6.355524 4.978456 6.270578 6.105404 26 H 6.628327 7.780708 6.659103 6.665387 6.593181 27 H 6.642121 7.424800 6.735871 5.460596 5.610713 28 H 5.106393 5.482147 5.217187 3.233681 3.691205 29 C 6.130846 4.559540 5.778404 4.769550 5.666502 30 H 6.167941 4.665015 6.113857 4.676540 5.444674 31 H 7.175303 5.622863 6.748297 5.598506 6.542748 32 H 6.051751 4.347577 5.517449 5.296356 6.137598 33 H 5.638868 4.525451 5.460162 3.351955 4.396503 34 H 4.470599 2.957271 3.497286 4.283816 5.157461 16 17 18 19 20 16 H 0.000000 17 H 1.770035 0.000000 18 C 3.277499 4.040999 0.000000 19 C 3.269127 4.552477 1.408670 0.000000 20 C 4.527669 5.894274 2.447707 1.395080 0.000000 21 C 5.529853 6.684406 2.831304 2.417279 1.396575 22 C 5.543720 6.361962 2.446677 2.782596 2.412789 23 C 4.569189 5.140734 1.406588 2.403188 2.784134 24 H 5.042431 5.255475 2.163242 3.396682 3.871506 25 H 6.537652 7.234736 3.426375 3.869911 3.400150 26 H 6.515655 7.734655 3.918383 3.403574 2.158333 27 H 4.950170 6.490791 3.427972 2.154964 1.087330 28 H 2.674562 4.171100 2.167366 1.088874 2.140645 29 C 5.073123 3.932819 6.685536 7.213666 8.585129 30 H 5.016638 3.689124 7.004216 7.540700 8.931328 31 H 5.739119 4.796651 7.452133 7.842427 9.183169 32 H 5.760593 4.491799 6.953986 7.646056 9.005171 33 H 3.271504 2.827558 5.207403 5.410993 6.750663 34 H 4.829369 3.936293 4.954471 5.779448 7.057485 21 22 23 24 25 21 C 0.000000 22 C 1.395113 0.000000 23 C 2.418358 1.396865 0.000000 24 H 3.394633 2.143039 1.087556 0.000000 25 H 2.156115 1.087332 2.155804 2.460907 0.000000 26 H 1.087079 2.157531 3.405003 4.290812 2.487162 27 H 2.157358 3.399871 3.871448 4.958836 4.301156 28 H 3.394075 3.871246 3.398288 4.310396 4.958576 29 C 9.412437 9.034736 7.739365 7.685954 9.864891 30 H 9.770818 9.384325 8.068419 7.997296 10.216544 31 H 10.089814 9.810277 8.563486 8.581626 10.674524 32 H 9.705322 9.191232 7.861385 7.669936 9.937939 33 H 7.754006 7.630094 6.469527 6.701883 8.583902 34 H 7.598212 7.008551 5.717494 5.518574 7.707283 26 27 28 29 30 26 H 0.000000 27 H 2.487719 0.000000 28 H 4.289349 2.458076 0.000000 29 C 10.474219 9.121629 6.707457 0.000000 30 H 10.841942 9.465641 7.013914 1.098938 0.000000 31 H 11.127941 9.629281 7.241809 1.098892 1.760331 32 H 10.772795 9.630044 7.270180 1.095631 1.773776 33 H 8.778272 7.151653 4.729854 2.211713 2.585005 34 H 8.645024 7.786949 5.634603 2.728431 3.501898 31 32 33 34 31 H 0.000000 32 H 1.774190 0.000000 33 H 2.581542 3.111565 0.000000 34 H 3.494570 2.417976 3.058483 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2506684 0.2992976 0.2975350 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.4501545015 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000007 0.000083 -0.000008 Rot= 1.000000 0.000001 0.000001 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.942999840 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001343341 -0.001568794 -0.001476087 2 6 -0.002244128 0.002965799 0.002388506 3 6 0.001736990 -0.003805003 -0.001489058 4 1 -0.000825627 0.002412840 0.000573038 5 6 0.000003854 0.000003101 -0.000002185 6 1 0.000007785 0.000002961 -0.000002045 7 1 0.000004894 0.000002244 -0.000001234 8 1 0.000006162 -0.000000552 -0.000003750 9 14 -0.000006136 0.000000023 -0.000001780 10 6 0.000001266 -0.000007191 -0.000000607 11 1 -0.000003112 -0.000006263 -0.000001142 12 1 -0.000000213 -0.000006039 -0.000002477 13 1 0.000001153 -0.000005526 -0.000002649 14 6 -0.000003029 -0.000000999 0.000000500 15 1 -0.000006161 -0.000002386 0.000002249 16 1 -0.000004407 0.000001923 0.000003728 17 1 -0.000003377 -0.000003384 0.000001083 18 6 -0.000001371 -0.000000529 0.000000535 19 6 -0.000002099 0.000003767 0.000003057 20 6 -0.000004124 0.000005347 0.000002976 21 6 -0.000003785 0.000003869 0.000003524 22 6 -0.000002720 -0.000000102 0.000001956 23 6 -0.000002913 -0.000000584 0.000001503 24 1 -0.000001843 -0.000003320 -0.000000927 25 1 -0.000002683 -0.000000497 0.000001518 26 1 -0.000004372 0.000004975 0.000003907 27 1 -0.000004070 0.000007600 0.000005326 28 1 -0.000003440 0.000004410 0.000003371 29 6 0.000004202 -0.000001509 -0.000002346 30 1 0.000001991 -0.000002969 -0.000001931 31 1 0.000005326 0.000000307 -0.000002434 32 1 0.000005309 -0.000003132 -0.000003609 33 1 0.000002746 0.000001327 0.000000956 34 1 0.000004592 -0.000001710 -0.000003473 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805003 RMS 0.000717614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021989 RMS 0.000243162 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 67 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.97D-08 DEPred=-1.80D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.05D-03 DXMaxT set to 4.68D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00063 0.00085 0.00155 0.00191 0.00251 Eigenvalues --- 0.00311 0.01174 0.01261 0.01978 0.02025 Eigenvalues --- 0.02062 0.02143 0.02188 0.02427 0.02488 Eigenvalues --- 0.02517 0.02643 0.02702 0.02747 0.03097 Eigenvalues --- 0.03178 0.03532 0.03733 0.03902 0.04369 Eigenvalues --- 0.04745 0.04969 0.05051 0.05298 0.05391 Eigenvalues --- 0.06955 0.07078 0.08302 0.08637 0.11320 Eigenvalues --- 0.11646 0.11933 0.12093 0.12304 0.12829 Eigenvalues --- 0.13064 0.13269 0.13304 0.13941 0.14167 Eigenvalues --- 0.14419 0.14650 0.14889 0.15113 0.15842 Eigenvalues --- 0.15909 0.16018 0.16128 0.16393 0.16667 Eigenvalues --- 0.16735 0.17055 0.18631 0.18855 0.19337 Eigenvalues --- 0.19661 0.19902 0.21467 0.22051 0.22308 Eigenvalues --- 0.27886 0.30588 0.31625 0.32573 0.33392 Eigenvalues --- 0.33664 0.33705 0.33812 0.33892 0.33935 Eigenvalues --- 0.34001 0.34047 0.34127 0.34195 0.34336 Eigenvalues --- 0.34559 0.34641 0.35082 0.35137 0.35148 Eigenvalues --- 0.35283 0.35352 0.35628 0.36535 0.41500 Eigenvalues --- 0.41963 0.46396 0.47049 0.50854 0.67033 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.29077163D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25601 -0.30010 0.04428 -0.00020 Iteration 1 RMS(Cart)= 0.00011773 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53003 0.00000 0.00000 0.00000 0.00000 2.53003 R2 2.83997 0.00000 0.00000 0.00000 0.00000 2.83997 R3 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R4 2.85062 0.00000 -0.00001 0.00000 -0.00001 2.85061 R5 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R6 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 R7 2.91878 0.00000 0.00000 -0.00001 -0.00001 2.91878 R8 3.63953 0.00000 0.00001 -0.00001 0.00000 3.63952 R9 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R10 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R11 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R12 3.57839 0.00000 0.00000 0.00000 0.00000 3.57839 R13 3.57720 0.00000 0.00000 -0.00001 0.00000 3.57719 R14 3.58428 0.00000 0.00000 0.00000 0.00000 3.58428 R15 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R16 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R17 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R18 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R19 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R20 2.07007 0.00000 0.00000 0.00000 0.00000 2.07006 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66200 R22 2.65807 0.00000 0.00000 0.00000 0.00000 2.65806 R23 2.63632 0.00000 0.00000 0.00000 0.00000 2.63632 R24 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R25 2.63914 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63969 0.00000 0.00000 0.00000 0.00000 2.63969 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R32 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R33 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R34 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 A1 2.18317 0.00000 0.00000 0.00000 0.00000 2.18317 A2 2.07469 0.00000 -0.00001 0.00000 -0.00001 2.07468 A3 2.02508 0.00000 0.00000 0.00001 0.00001 2.02509 A4 2.21188 0.00002 -0.00001 0.00001 0.00000 2.21187 A5 2.05884 0.00005 0.00001 -0.00001 0.00000 2.05884 A6 2.01072 -0.00001 0.00000 0.00000 0.00000 2.01072 A7 1.89598 0.00000 0.00000 0.00000 0.00000 1.89599 A8 1.93973 0.00023 0.00000 0.00002 0.00002 1.93974 A9 1.93302 -0.00024 0.00000 -0.00002 -0.00003 1.93299 A10 1.87234 0.00070 -0.00001 0.00001 0.00000 1.87234 A11 1.86319 -0.00070 0.00002 -0.00002 0.00000 1.86318 A12 1.95598 0.00000 -0.00001 0.00001 0.00001 1.95599 A13 1.93835 0.00000 0.00000 0.00000 0.00001 1.93835 A14 1.94627 0.00000 0.00000 0.00000 0.00000 1.94627 A15 1.94408 0.00000 0.00000 0.00000 0.00000 1.94408 A16 1.88409 0.00000 0.00000 -0.00001 -0.00001 1.88408 A17 1.87058 0.00000 0.00000 0.00000 0.00000 1.87058 A18 1.87718 0.00000 0.00000 0.00000 0.00000 1.87717 A19 1.91594 0.00000 -0.00001 0.00001 0.00000 1.91594 A20 1.91522 0.00000 0.00000 -0.00002 -0.00001 1.91521 A21 1.90139 0.00000 -0.00001 -0.00002 -0.00003 1.90137 A22 1.91234 0.00000 0.00000 0.00002 0.00002 1.91236 A23 1.92030 0.00000 -0.00001 0.00001 0.00000 1.92030 A24 1.89852 0.00000 0.00002 0.00000 0.00002 1.89854 A25 1.94319 0.00000 0.00000 0.00000 0.00000 1.94319 A26 1.92199 0.00000 0.00000 0.00000 0.00000 1.92198 A27 1.96354 0.00000 0.00000 0.00000 0.00000 1.96354 A28 1.87641 0.00000 0.00000 -0.00001 -0.00001 1.87641 A29 1.87905 0.00000 0.00000 0.00001 0.00000 1.87905 A30 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A31 1.92990 0.00000 0.00000 0.00001 0.00001 1.92992 A32 1.95252 0.00000 0.00001 0.00000 0.00000 1.95253 A33 1.93816 0.00000 -0.00002 0.00000 -0.00002 1.93814 A34 1.87481 0.00000 0.00000 0.00000 0.00000 1.87480 A35 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A36 1.87974 0.00000 0.00001 0.00000 0.00001 1.87976 A37 2.10364 0.00000 0.00000 0.00000 0.00000 2.10364 A38 2.13369 0.00000 0.00000 0.00000 0.00000 2.13369 A39 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A40 2.12268 0.00000 0.00000 0.00000 0.00000 2.12268 A41 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A42 2.06851 0.00000 0.00000 0.00000 0.00000 2.06852 A43 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A44 2.09379 0.00000 0.00000 0.00000 0.00000 2.09380 A45 2.09552 0.00000 0.00000 0.00000 0.00000 2.09551 A46 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A49 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A50 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A51 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A52 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A53 2.09010 0.00000 0.00000 0.00000 -0.00001 2.09009 A54 2.07153 0.00000 0.00000 0.00000 0.00001 2.07153 A55 1.94607 0.00000 0.00000 0.00000 0.00000 1.94607 A56 1.94552 0.00000 0.00000 0.00000 0.00000 1.94552 A57 1.94519 0.00000 0.00000 0.00000 0.00000 1.94518 A58 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A59 1.88237 0.00000 0.00000 0.00000 0.00000 1.88237 A60 1.88307 0.00000 0.00000 0.00000 0.00000 1.88307 D1 -3.10357 -0.00052 0.00000 0.00002 0.00002 -3.10355 D2 -0.02882 0.00052 -0.00001 -0.00001 -0.00001 -0.02884 D3 0.06332 -0.00052 0.00002 0.00002 0.00004 0.06336 D4 3.13807 0.00052 0.00001 0.00000 0.00000 3.13808 D5 2.12507 0.00000 0.00002 0.00000 0.00002 2.12509 D6 -2.08461 0.00000 0.00002 0.00000 0.00002 -2.08459 D7 0.02049 0.00000 0.00002 0.00000 0.00002 0.02051 D8 -1.04118 0.00000 0.00001 -0.00001 0.00000 -1.04118 D9 1.03233 0.00000 0.00001 -0.00001 0.00000 1.03232 D10 3.13742 0.00000 0.00001 -0.00001 0.00000 3.13742 D11 -0.52360 0.00202 0.00000 0.00000 0.00000 -0.52360 D12 -2.57959 0.00103 0.00001 -0.00002 -0.00001 -2.57961 D13 1.51738 0.00103 0.00002 -0.00003 -0.00002 1.51737 D14 2.68325 0.00101 0.00001 0.00003 0.00004 2.68328 D15 0.62725 0.00002 0.00002 0.00001 0.00002 0.62727 D16 -1.55896 0.00002 0.00003 -0.00001 0.00002 -1.55894 D17 1.01673 0.00023 -0.00001 0.00004 0.00003 1.01675 D18 3.11893 0.00023 -0.00001 0.00003 0.00002 3.11896 D19 -1.06692 0.00023 -0.00001 0.00004 0.00002 -1.06689 D20 -1.05356 -0.00033 -0.00001 0.00003 0.00001 -1.05354 D21 1.04865 -0.00033 -0.00001 0.00002 0.00001 1.04866 D22 -3.13720 -0.00033 -0.00001 0.00002 0.00001 -3.13719 D23 -3.09316 0.00010 -0.00002 0.00004 0.00001 -3.09315 D24 -0.99096 0.00010 -0.00002 0.00003 0.00001 -0.99095 D25 1.10638 0.00010 -0.00003 0.00003 0.00001 1.10639 D26 0.99783 0.00023 0.00000 -0.00004 -0.00005 0.99778 D27 -1.10480 0.00023 0.00000 -0.00006 -0.00006 -1.10486 D28 3.10161 0.00023 -0.00002 -0.00004 -0.00006 3.10155 D29 3.05889 -0.00032 0.00001 -0.00007 -0.00006 3.05884 D30 0.95627 -0.00032 0.00001 -0.00009 -0.00007 0.95619 D31 -1.12050 -0.00032 -0.00001 -0.00006 -0.00007 -1.12057 D32 -1.17919 0.00010 0.00001 -0.00006 -0.00005 -1.17924 D33 3.00137 0.00010 0.00001 -0.00008 -0.00007 3.00130 D34 0.92460 0.00010 -0.00001 -0.00005 -0.00007 0.92453 D35 3.13399 0.00000 -0.00005 0.00003 -0.00002 3.13397 D36 -1.06960 0.00000 -0.00004 0.00002 -0.00002 -1.06962 D37 1.02291 0.00000 -0.00004 0.00002 -0.00002 1.02289 D38 -1.04482 0.00000 -0.00005 0.00003 -0.00002 -1.04484 D39 1.03478 0.00000 -0.00004 0.00002 -0.00003 1.03475 D40 3.12728 0.00000 -0.00005 0.00002 -0.00002 3.12726 D41 1.04169 0.00000 -0.00003 0.00004 0.00002 1.04171 D42 3.12129 0.00000 -0.00002 0.00003 0.00001 3.12129 D43 -1.06939 0.00000 -0.00002 0.00004 0.00001 -1.06938 D44 3.10810 0.00000 -0.00027 -0.00005 -0.00032 3.10778 D45 -1.08618 0.00000 -0.00026 -0.00006 -0.00032 -1.08650 D46 1.01463 0.00000 -0.00026 -0.00006 -0.00032 1.01431 D47 1.00329 0.00000 -0.00026 -0.00007 -0.00033 1.00296 D48 3.09219 0.00000 -0.00025 -0.00007 -0.00032 3.09187 D49 -1.09019 0.00000 -0.00025 -0.00007 -0.00032 -1.09051 D50 -1.09654 0.00000 -0.00026 -0.00009 -0.00035 -1.09689 D51 0.99236 0.00000 -0.00025 -0.00009 -0.00035 0.99201 D52 3.09316 0.00000 -0.00025 -0.00009 -0.00034 3.09282 D53 1.15160 0.00000 -0.00001 -0.00004 -0.00005 1.15155 D54 -1.98162 0.00000 0.00001 -0.00005 -0.00003 -1.98165 D55 -3.03048 0.00000 -0.00004 -0.00003 -0.00007 -3.03055 D56 0.11949 0.00000 -0.00001 -0.00004 -0.00005 0.11944 D57 -0.93558 0.00000 -0.00003 -0.00001 -0.00003 -0.93561 D58 2.21440 0.00000 0.00000 -0.00001 -0.00002 2.21438 D59 -3.13302 0.00000 0.00002 -0.00001 0.00001 -3.13301 D60 0.01080 0.00000 0.00002 -0.00002 0.00000 0.01080 D61 0.00060 0.00000 0.00000 0.00000 -0.00001 0.00060 D62 -3.13876 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D63 3.13480 0.00000 -0.00002 0.00001 -0.00002 3.13479 D64 -0.00940 0.00000 -0.00002 0.00001 -0.00001 -0.00940 D65 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D66 3.14031 0.00000 0.00001 0.00000 0.00001 3.14032 D67 -0.00162 0.00000 0.00001 0.00000 0.00001 -0.00161 D68 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D69 3.13777 0.00000 0.00001 0.00001 0.00001 3.13778 D70 -0.00199 0.00000 0.00000 0.00001 0.00001 -0.00198 D71 0.00070 0.00000 0.00000 0.00001 0.00000 0.00071 D72 -3.14025 0.00000 -0.00001 0.00001 0.00000 -3.14025 D73 3.14046 0.00000 0.00000 0.00001 0.00001 3.14047 D74 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D75 0.00119 0.00000 0.00000 -0.00001 -0.00001 0.00118 D76 -3.14030 0.00000 0.00000 0.00000 -0.00001 -3.14031 D77 -3.14104 0.00000 0.00000 -0.00001 -0.00001 -3.14105 D78 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D79 -0.00224 0.00000 0.00000 0.00001 0.00001 -0.00223 D80 -3.14125 0.00000 -0.00001 0.00000 0.00000 -3.14125 D81 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D82 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00023 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-5.057386D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5028 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5085 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0936 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5446 -DE/DX = 0.0 ! ! R8 R(3,9) 1.926 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0974 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8936 -DE/DX = 0.0 ! ! R13 R(9,14) 1.893 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8967 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0962 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0954 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.0862 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.8709 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0283 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.7312 -DE/DX = 0.0 ! ! A5 A(1,2,34) 117.963 -DE/DX = 0.0001 ! ! A6 A(3,2,34) 115.2056 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.6318 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.1381 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 110.7536 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 107.2771 -DE/DX = 0.0007 ! ! A11 A(4,3,9) 106.7526 -DE/DX = -0.0007 ! ! A12 A(5,3,9) 112.0693 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.059 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.5128 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3876 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9503 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1765 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5543 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.7754 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.7341 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9418 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5689 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.0249 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.777 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3365 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1216 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5027 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5104 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6614 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4969 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.5754 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8714 -DE/DX = 0.0 ! ! A33 A(9,14,17) 111.0486 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4186 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0565 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7014 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5297 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2512 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2174 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6204 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8624 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5171 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.97 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9656 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0643 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6002 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1757 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2241 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0356 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0709 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8935 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5562 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7539 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6898 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5017 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4699 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4509 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.44 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8519 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.892 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -177.8216 -DE/DX = -0.0005 ! ! D2 D(29,1,2,34) -1.6515 -DE/DX = 0.0005 ! ! D3 D(33,1,2,3) 3.6282 -DE/DX = -0.0005 ! ! D4 D(33,1,2,34) 179.7983 -DE/DX = 0.0005 ! ! D5 D(2,1,29,30) 121.7578 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.4391 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 1.1739 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6552 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1479 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.761 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.0 -DE/DX = 0.002 ! ! D12 D(1,2,3,5) -147.7999 -DE/DX = 0.001 ! ! D13 D(1,2,3,9) 86.9396 -DE/DX = 0.001 ! ! D14 D(34,2,3,4) 153.7386 -DE/DX = 0.001 ! ! D15 D(34,2,3,5) 35.9388 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -89.3218 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.2541 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 178.7017 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -61.1297 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -60.3643 -DE/DX = -0.0003 ! ! D21 D(4,3,5,7) 60.0833 -DE/DX = -0.0003 ! ! D22 D(4,3,5,8) -179.748 -DE/DX = -0.0003 ! ! D23 D(9,3,5,6) -177.2252 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.7776 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 63.391 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 57.1713 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -63.3005 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) 177.7094 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) 175.2618 -DE/DX = -0.0003 ! ! D30 D(4,3,9,14) 54.79 -DE/DX = -0.0003 ! ! D31 D(4,3,9,18) -64.2001 -DE/DX = -0.0003 ! ! D32 D(5,3,9,10) -67.5625 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 171.9657 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 52.9756 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) 179.5644 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.2835 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.6084 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -59.8638 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 59.2883 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 179.1802 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.6845 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.8365 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.2715 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.0813 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.2337 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 58.1338 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.4844 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.1694 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.4631 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.8272 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.8578 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 177.2253 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.9817 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.5383 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.6338 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.8463 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.6045 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 126.8756 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.5088 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.6189 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0346 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8377 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.6109 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5384 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0759 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9266 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0928 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9879 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7812 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1139 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0403 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9232 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9352 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0283 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0681 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.926 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9684 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0375 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1283 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9805 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8658 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00730112 RMS(Int)= 0.00512574 Iteration 2 RMS(Cart)= 0.00014006 RMS(Int)= 0.00512557 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00512557 Iteration 1 RMS(Cart)= 0.00436209 RMS(Int)= 0.00311235 Iteration 2 RMS(Cart)= 0.00262365 RMS(Int)= 0.00346368 Iteration 3 RMS(Cart)= 0.00158421 RMS(Int)= 0.00395662 Iteration 4 RMS(Cart)= 0.00095881 RMS(Int)= 0.00432527 Iteration 5 RMS(Cart)= 0.00058112 RMS(Int)= 0.00456826 Iteration 6 RMS(Cart)= 0.00035251 RMS(Int)= 0.00472172 Iteration 7 RMS(Cart)= 0.00021394 RMS(Int)= 0.00481688 Iteration 8 RMS(Cart)= 0.00012989 RMS(Int)= 0.00487535 Iteration 9 RMS(Cart)= 0.00007887 RMS(Int)= 0.00491111 Iteration 10 RMS(Cart)= 0.00004790 RMS(Int)= 0.00493291 Iteration 11 RMS(Cart)= 0.00002909 RMS(Int)= 0.00494618 Iteration 12 RMS(Cart)= 0.00001767 RMS(Int)= 0.00495426 Iteration 13 RMS(Cart)= 0.00001073 RMS(Int)= 0.00495916 Iteration 14 RMS(Cart)= 0.00000652 RMS(Int)= 0.00496215 Iteration 15 RMS(Cart)= 0.00000396 RMS(Int)= 0.00496396 Iteration 16 RMS(Cart)= 0.00000240 RMS(Int)= 0.00496506 Iteration 17 RMS(Cart)= 0.00000146 RMS(Int)= 0.00496573 Iteration 18 RMS(Cart)= 0.00000089 RMS(Int)= 0.00496614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055190 0.623697 0.028956 2 6 0 0.256186 -0.076889 1.126612 3 6 0 1.470388 0.109402 2.002145 4 1 0 2.269937 0.568623 1.400877 5 6 0 1.976961 -1.234909 2.569462 6 1 0 2.235507 -1.931409 1.761780 7 1 0 2.865679 -1.097723 3.194127 8 1 0 1.211240 -1.723221 3.185849 9 14 0 1.095796 1.387862 3.393015 10 6 0 -0.388036 0.805934 4.415433 11 1 0 -0.619187 1.512734 5.221076 12 1 0 -1.277346 0.728674 3.779224 13 1 0 -0.223234 -0.176855 4.872306 14 6 0 0.713654 3.075004 2.624345 15 1 0 0.464509 3.805650 3.402942 16 1 0 1.568561 3.471504 2.063566 17 1 0 -0.135486 3.010166 1.935340 18 6 0 2.624307 1.554986 4.503546 19 6 0 3.819981 2.101683 3.997740 20 6 0 4.960625 2.225869 4.791314 21 6 0 4.933561 1.804674 6.122586 22 6 0 3.762012 1.260447 6.649499 23 6 0 2.625355 1.137868 5.846864 24 1 0 1.723838 0.710858 6.280118 25 1 0 3.732056 0.931157 7.685339 26 1 0 5.820072 1.901034 6.744320 27 1 0 5.869365 2.652085 4.373198 28 1 0 3.866355 2.440932 2.964102 29 6 0 -1.287611 0.418299 -0.806217 30 1 0 -1.888882 1.336042 -0.869505 31 1 0 -1.032296 0.141920 -1.838732 32 1 0 -1.924011 -0.372432 -0.393617 33 1 0 0.636038 1.394666 -0.318307 34 1 0 -0.436829 -0.857703 1.452111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338889 0.000000 3 C 2.546637 1.508492 0.000000 4 H 2.700262 2.132393 1.100766 0.000000 5 C 3.746761 2.526637 1.544551 2.168906 0.000000 6 H 3.844286 2.785749 2.192737 2.526183 1.097410 7 H 4.638218 3.482266 2.196545 2.519398 1.094918 8 H 4.132534 2.804103 2.197003 3.091846 1.097594 9 Si 3.636703 2.826132 1.925954 2.453238 2.886801 10 C 4.402859 3.465651 3.124557 4.026001 3.628479 11 H 5.297790 4.478595 4.086218 4.881834 4.617422 12 H 3.945782 3.168123 3.330399 4.273801 3.988697 13 H 4.911940 3.777573 3.344865 4.338486 3.356104 14 C 3.651859 3.519504 3.123232 3.193875 4.491582 15 H 4.666764 4.505462 4.078759 4.212622 5.328174 16 H 3.858265 3.897602 3.364096 3.059053 4.751110 17 H 3.055484 3.215176 3.316282 3.468839 4.783849 18 C 5.298014 4.435616 3.110988 3.274911 3.455901 19 C 5.740439 5.068549 3.670445 3.390665 4.070571 20 C 7.099676 6.392533 4.943748 4.634796 5.080931 21 C 7.963332 7.097737 5.643186 5.560328 5.532200 22 C 7.668642 6.676943 5.307951 5.500268 5.104891 23 C 6.426332 5.419352 4.144099 4.496350 4.097786 24 H 6.499966 5.416011 4.327475 4.911767 4.197506 25 H 8.547394 7.490976 6.171638 6.462483 5.826182 26 H 9.013679 8.150316 6.679665 6.552188 6.483293 27 H 7.621492 7.035296 5.606971 5.111887 5.789041 28 H 5.224552 4.769603 3.478800 2.915093 4.151790 29 C 1.502852 2.522766 3.948274 4.189272 4.978527 30 H 2.162659 3.253025 4.586471 4.799931 5.777631 31 H 2.162200 3.240576 4.584411 4.645631 5.512120 32 H 2.159476 2.674267 4.182558 4.657789 4.974062 33 H 1.092145 2.097034 2.780745 2.511487 4.129400 34 H 2.089393 1.093568 2.208010 3.060002 2.686474 6 7 8 9 10 6 H 0.000000 7 H 1.773067 0.000000 8 H 1.766477 1.768752 0.000000 9 Si 3.870069 3.057806 3.120109 0.000000 10 C 4.627948 3.962595 3.235148 1.893604 0.000000 11 H 5.654921 4.802842 4.238397 2.509694 1.096384 12 H 4.846263 4.565383 3.543578 2.493088 1.096176 13 H 4.335810 3.633960 2.700574 2.525169 1.096251 14 C 5.303229 4.729431 4.856526 1.892970 3.093606 15 H 6.224444 5.463725 5.583292 2.498864 3.278760 16 H 5.452281 4.882471 5.326571 2.516447 4.057686 17 H 5.483694 5.240829 5.077637 2.504545 3.327654 18 C 4.452348 2.968114 3.805223 1.896722 3.105327 19 C 4.876055 3.434048 4.700488 2.880350 4.422764 20 C 5.821281 4.240999 5.677210 4.194568 5.546682 21 C 6.344639 4.612582 5.909834 4.727867 5.677257 22 C 6.033902 4.278315 5.235034 4.210657 4.735033 23 C 5.124486 3.477446 4.155304 2.902313 3.352567 24 H 5.259160 3.754745 3.970138 3.031193 2.818883 25 H 6.747036 5.003793 5.800486 5.057914 5.261476 26 H 7.236190 5.506801 6.858519 5.814928 6.720385 27 H 6.405689 4.947060 6.500095 5.034479 6.524195 28 H 4.818985 3.684610 4.943580 2.994816 4.783245 29 C 4.952585 5.962456 5.173679 4.924858 5.312732 30 H 5.883067 6.711346 5.951112 5.203851 5.519431 31 H 5.285917 6.485414 5.810217 5.783799 6.322228 32 H 4.937382 6.028191 4.946413 5.153295 5.184084 33 H 4.236489 4.849793 4.725588 3.739697 4.878896 34 H 2.896571 3.741496 2.543836 3.340451 3.398727 11 12 13 14 15 11 H 0.000000 12 H 1.768293 0.000000 13 H 1.770065 1.768039 0.000000 14 C 3.310614 3.286806 4.062718 0.000000 15 H 3.120492 3.555760 4.300275 1.096417 0.000000 16 H 4.311947 4.308803 4.940655 1.096609 1.767629 17 H 3.643121 3.147850 4.334809 1.095432 1.773878 18 C 3.322181 4.053434 3.353170 3.080981 3.307801 19 C 4.642157 5.283526 4.722731 3.533106 3.810051 20 C 5.641592 6.494475 5.714196 4.842886 4.963703 21 C 5.633024 6.724915 5.664114 5.626637 5.601143 22 C 4.615078 5.823778 4.594175 5.365349 5.281261 23 C 3.325536 4.435499 3.285228 4.218024 4.214152 24 H 2.693388 3.906647 2.561457 4.469265 4.409285 25 H 5.034296 6.355536 4.978470 6.270605 6.105613 26 H 6.628357 7.780718 6.659100 6.665427 6.593515 27 H 6.642162 7.424809 6.735857 5.460650 5.611112 28 H 5.106425 5.482145 5.217163 3.233730 3.691558 29 C 6.162210 4.595945 5.807988 4.778273 5.679884 30 H 6.224027 4.727955 6.166979 4.690861 5.467286 31 H 7.203519 5.653828 6.767143 5.618753 6.567990 32 H 6.064750 4.363853 5.537222 5.286794 6.129866 33 H 5.681046 4.571033 5.490946 3.389508 4.437337 34 H 4.456155 2.939136 3.493839 4.261917 5.134687 16 17 18 19 20 16 H 0.000000 17 H 1.770043 0.000000 18 C 3.277368 4.041001 0.000000 19 C 3.268996 4.552424 1.408671 0.000000 20 C 4.527506 5.894239 2.447709 1.395080 0.000000 21 C 5.529665 6.684421 2.831305 2.417280 1.396576 22 C 5.543535 6.362020 2.446679 2.782600 2.412792 23 C 4.569028 5.140794 1.406589 2.403191 2.784137 24 H 5.042280 5.255568 2.163239 3.396683 3.871510 25 H 6.537461 7.234822 3.426380 3.869915 3.400153 26 H 6.515457 7.734672 3.918385 3.403576 2.158333 27 H 4.950026 6.490733 3.427976 2.154967 1.087331 28 H 2.674491 4.170985 2.167366 1.088875 2.140650 29 C 5.071038 3.944781 6.692438 7.211052 8.581381 30 H 5.011688 3.707323 7.020433 7.541048 8.930420 31 H 5.751393 4.824389 7.456004 7.838985 9.176898 32 H 5.745577 4.479379 6.955885 7.641905 9.001827 33 H 3.294871 2.878197 5.218159 5.409772 6.745456 34 H 4.810146 3.909569 4.950038 5.775693 7.056288 21 22 23 24 25 21 C 0.000000 22 C 1.395115 0.000000 23 C 2.418360 1.396867 0.000000 24 H 3.394638 2.143046 1.087557 0.000000 25 H 2.156117 1.087333 2.155808 2.460918 0.000000 26 H 1.087079 2.157535 3.405006 4.290820 2.487165 27 H 2.157358 3.399873 3.871452 4.958841 4.301158 28 H 3.394079 3.871251 3.398290 4.310394 4.958582 29 C 9.414527 9.044092 7.751939 7.705229 9.877580 30 H 9.780321 9.406048 8.094889 8.034906 10.244229 31 H 10.086565 9.812572 8.569639 8.592770 10.678477 32 H 9.707059 9.197969 7.869012 7.682386 9.947862 33 H 7.753832 7.638066 6.483260 6.722359 8.594098 34 H 7.598860 7.009256 5.716041 5.517112 7.709264 26 27 28 29 30 26 H 0.000000 27 H 2.487716 0.000000 28 H 4.289353 2.458085 0.000000 29 C 10.475126 9.112543 6.698486 0.000000 30 H 10.849771 9.455596 7.002863 1.098992 0.000000 31 H 11.122870 9.618832 7.235293 1.098936 1.760417 32 H 10.774490 9.623250 7.260692 1.095674 1.773862 33 H 8.775610 7.139960 4.722693 2.211735 2.585049 34 H 8.646787 7.785849 5.628900 2.729845 3.508685 31 32 33 34 31 H 0.000000 32 H 1.774281 0.000000 33 H 2.581551 3.111617 0.000000 34 H 3.490484 2.419485 3.059181 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2479655 0.2992196 0.2973119 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.3389028109 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.003094 0.001007 0.002127 Rot= 1.000000 -0.000187 -0.000237 -0.000151 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943247219 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001072371 -0.001369609 -0.001049551 2 6 0.000229288 -0.000024363 0.000655352 3 6 -0.000864810 0.000244171 0.000311419 4 1 0.000363796 -0.000767118 -0.000021001 5 6 0.000611128 0.000796839 -0.001742543 6 1 0.000059756 -0.000111953 0.000029699 7 1 -0.000022450 0.000086151 -0.000042939 8 1 -0.000107910 0.000342339 -0.000156746 9 14 -0.000605443 -0.000422573 0.001021589 10 6 -0.000012392 0.000230148 0.000203501 11 1 -0.000096682 -0.000050475 0.000048858 12 1 -0.000003285 0.000000072 -0.000008656 13 1 0.000017009 -0.000009233 -0.000005484 14 6 0.000032018 -0.000077005 -0.000107889 15 1 0.000042259 -0.000039920 0.000023823 16 1 -0.000008178 0.000049329 -0.000017465 17 1 0.000036979 -0.000026667 -0.000023462 18 6 0.000004551 0.000069865 -0.000013335 19 6 0.000001739 -0.000015961 0.000036799 20 6 0.000008900 0.000002032 -0.000003281 21 6 0.000000295 0.000007282 0.000001893 22 6 -0.000004725 -0.000005701 -0.000004574 23 6 0.000012801 -0.000013261 0.000012497 24 1 -0.000003501 0.000002467 0.000006565 25 1 -0.000002765 0.000000412 0.000003160 26 1 -0.000004869 0.000006905 0.000003269 27 1 -0.000002306 0.000007515 0.000006520 28 1 0.000010341 0.000023846 0.000002315 29 6 -0.000193639 0.000248301 0.000191965 30 1 -0.000054457 -0.000063992 -0.000039359 31 1 0.000078079 0.000017418 0.000060384 32 1 0.000017954 0.000017162 -0.000024545 33 1 -0.000091901 0.000114754 0.000130407 34 1 -0.000519951 0.000730824 0.000510814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742543 RMS 0.000363198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490970 RMS 0.000251009 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 68 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00085 0.00155 0.00191 0.00251 Eigenvalues --- 0.00311 0.01174 0.01261 0.01978 0.02025 Eigenvalues --- 0.02062 0.02143 0.02188 0.02427 0.02484 Eigenvalues --- 0.02517 0.02643 0.02701 0.02747 0.03095 Eigenvalues --- 0.03175 0.03534 0.03728 0.03901 0.04374 Eigenvalues --- 0.04751 0.04969 0.05049 0.05297 0.05391 Eigenvalues --- 0.06955 0.07079 0.08304 0.08637 0.11319 Eigenvalues --- 0.11640 0.11940 0.12091 0.12305 0.12826 Eigenvalues --- 0.13064 0.13268 0.13302 0.13943 0.14163 Eigenvalues --- 0.14420 0.14659 0.14891 0.15107 0.15843 Eigenvalues --- 0.15907 0.16018 0.16127 0.16393 0.16664 Eigenvalues --- 0.16736 0.17049 0.18629 0.18853 0.19333 Eigenvalues --- 0.19666 0.19894 0.21466 0.22050 0.22308 Eigenvalues --- 0.27888 0.30586 0.31625 0.32574 0.33391 Eigenvalues --- 0.33664 0.33705 0.33812 0.33892 0.33935 Eigenvalues --- 0.34001 0.34046 0.34127 0.34195 0.34336 Eigenvalues --- 0.34559 0.34641 0.35083 0.35137 0.35148 Eigenvalues --- 0.35283 0.35352 0.35629 0.36535 0.41500 Eigenvalues --- 0.41963 0.46396 0.47049 0.50854 0.67033 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.75483279D-04 EMin= 6.29069203D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01789656 RMS(Int)= 0.00022795 Iteration 2 RMS(Cart)= 0.00032455 RMS(Int)= 0.00003323 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003323 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53013 -0.00014 0.00000 -0.00010 -0.00010 2.53003 R2 2.83998 0.00000 0.00000 -0.00009 -0.00009 2.83989 R3 2.06386 -0.00002 0.00000 0.00003 0.00003 2.06388 R4 2.85064 -0.00063 0.00000 -0.00260 -0.00260 2.84804 R5 2.06654 -0.00004 0.00000 0.00011 0.00011 2.06666 R6 2.08015 -0.00005 0.00000 0.00001 0.00001 2.08015 R7 2.91878 -0.00149 0.00000 -0.00100 -0.00100 2.91778 R8 3.63953 0.00077 0.00000 0.00075 0.00075 3.64028 R9 2.07380 0.00006 0.00000 -0.00013 -0.00013 2.07367 R10 2.06910 -0.00003 0.00000 0.00013 0.00013 2.06923 R11 2.07415 -0.00016 0.00000 0.00007 0.00007 2.07422 R12 3.57839 0.00015 0.00000 0.00013 0.00013 3.57853 R13 3.57720 -0.00005 0.00000 -0.00053 -0.00053 3.57667 R14 3.58429 0.00006 0.00000 -0.00014 -0.00014 3.58414 R15 2.07187 0.00003 0.00000 0.00003 0.00003 2.07189 R16 2.07147 0.00001 0.00000 0.00002 0.00002 2.07150 R17 2.07161 0.00000 0.00000 0.00001 0.00001 2.07162 R18 2.07193 -0.00002 0.00000 -0.00008 -0.00008 2.07185 R19 2.07229 0.00002 0.00000 0.00001 0.00001 2.07230 R20 2.07007 -0.00001 0.00000 0.00008 0.00008 2.07015 R21 2.66200 0.00002 0.00000 0.00000 0.00000 2.66201 R22 2.65807 0.00002 0.00000 -0.00002 -0.00002 2.65805 R23 2.63632 0.00000 0.00000 -0.00003 -0.00003 2.63628 R24 2.05768 0.00001 0.00000 -0.00004 -0.00004 2.05764 R25 2.63915 -0.00001 0.00000 0.00001 0.00001 2.63915 R26 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R27 2.63639 0.00000 0.00000 0.00000 0.00000 2.63639 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63970 0.00000 0.00000 0.00004 0.00004 2.63974 R30 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R32 2.07679 -0.00002 0.00000 -0.00010 -0.00010 2.07669 R33 2.07669 -0.00005 0.00000 -0.00015 -0.00015 2.07653 R34 2.07052 -0.00003 0.00000 -0.00006 -0.00006 2.07046 A1 2.18315 0.00000 0.00000 0.00037 0.00037 2.18352 A2 2.07472 -0.00002 0.00000 -0.00095 -0.00096 2.07376 A3 2.02506 0.00002 0.00000 0.00072 0.00071 2.02577 A4 2.21230 -0.00010 0.00000 -0.00153 -0.00166 2.21064 A5 2.06037 0.00000 0.00000 -0.00024 -0.00037 2.06000 A6 2.01032 0.00011 0.00000 0.00122 0.00109 2.01141 A7 1.89562 0.00016 0.00000 -0.00023 -0.00054 1.89508 A8 1.94947 -0.00030 0.00000 -0.00642 -0.00648 1.94299 A9 1.92258 0.00012 0.00000 0.00487 0.00485 1.92743 A10 1.90234 -0.00077 0.00000 -0.02336 -0.02342 1.87892 A11 1.83259 0.00052 0.00000 0.02348 0.02350 1.85609 A12 1.95658 0.00031 0.00000 0.00287 0.00293 1.95951 A13 1.93835 0.00029 0.00000 0.00037 0.00037 1.93872 A14 1.94627 -0.00007 0.00000 -0.00036 -0.00036 1.94591 A15 1.94408 -0.00054 0.00000 -0.00058 -0.00058 1.94350 A16 1.88408 -0.00003 0.00000 0.00054 0.00054 1.88462 A17 1.87058 0.00013 0.00000 0.00019 0.00019 1.87077 A18 1.87717 0.00025 0.00000 -0.00012 -0.00012 1.87706 A19 1.91594 0.00029 0.00000 0.00198 0.00198 1.91792 A20 1.91521 -0.00027 0.00000 -0.00576 -0.00576 1.90945 A21 1.90137 0.00001 0.00000 0.00104 0.00104 1.90241 A22 1.91236 0.00001 0.00000 0.00148 0.00148 1.91384 A23 1.92030 -0.00012 0.00000 -0.00039 -0.00039 1.91990 A24 1.89854 0.00007 0.00000 0.00161 0.00161 1.90014 A25 1.94319 0.00017 0.00000 -0.00026 -0.00026 1.94293 A26 1.92198 -0.00003 0.00000 0.00075 0.00075 1.92273 A27 1.96354 -0.00005 0.00000 -0.00003 -0.00003 1.96351 A28 1.87641 -0.00006 0.00000 -0.00066 -0.00066 1.87574 A29 1.87905 -0.00005 0.00000 0.00002 0.00002 1.87907 A30 1.87618 0.00002 0.00000 0.00014 0.00014 1.87632 A31 1.92992 -0.00007 0.00000 0.00231 0.00231 1.93222 A32 1.95253 0.00007 0.00000 -0.00119 -0.00119 1.95134 A33 1.93814 -0.00002 0.00000 -0.00143 -0.00143 1.93671 A34 1.87480 -0.00001 0.00000 0.00003 0.00003 1.87483 A35 1.88594 0.00006 0.00000 0.00075 0.00075 1.88670 A36 1.87976 -0.00003 0.00000 -0.00043 -0.00044 1.87932 A37 2.10364 0.00004 0.00000 -0.00015 -0.00015 2.10349 A38 2.13369 -0.00001 0.00000 0.00016 0.00016 2.13385 A39 2.04583 -0.00003 0.00000 -0.00001 -0.00001 2.04582 A40 2.12268 0.00002 0.00000 0.00006 0.00006 2.12274 A41 2.09199 0.00001 0.00000 -0.00004 -0.00004 2.09195 A42 2.06852 -0.00003 0.00000 -0.00002 -0.00002 2.06850 A43 2.09387 0.00000 0.00000 -0.00004 -0.00004 2.09383 A44 2.09380 0.00000 0.00000 0.00005 0.00005 2.09384 A45 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A46 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09831 0.00000 0.00000 0.00000 0.00000 2.09830 A49 2.09502 0.00001 0.00000 0.00004 0.00004 2.09505 A50 2.09563 0.00000 0.00000 -0.00006 -0.00006 2.09557 A51 2.09254 0.00000 0.00000 0.00002 0.00002 2.09256 A52 2.12156 0.00001 0.00000 -0.00005 -0.00005 2.12151 A53 2.09009 0.00000 0.00000 0.00003 0.00003 2.09013 A54 2.07153 -0.00001 0.00000 0.00001 0.00001 2.07155 A55 1.94608 0.00016 0.00000 0.00024 0.00024 1.94632 A56 1.94549 -0.00016 0.00000 -0.00032 -0.00032 1.94517 A57 1.94516 0.00001 0.00000 0.00001 0.00001 1.94517 A58 1.85774 0.00000 0.00000 0.00002 0.00002 1.85776 A59 1.88238 -0.00005 0.00000 -0.00003 -0.00003 1.88235 A60 1.88310 0.00004 0.00000 0.00008 0.00008 1.88318 D1 -3.12585 0.00008 0.00000 0.01813 0.01812 -3.10774 D2 -0.00653 0.00019 0.00000 -0.01347 -0.01346 -0.01999 D3 0.04106 -0.00011 0.00000 0.01152 0.01151 0.05257 D4 -3.12280 0.00000 0.00000 -0.02008 -0.02007 3.14032 D5 2.12509 -0.00008 0.00000 -0.00746 -0.00746 2.11763 D6 -2.08459 -0.00008 0.00000 -0.00748 -0.00749 -2.09208 D7 0.02051 -0.00013 0.00000 -0.00760 -0.00760 0.01291 D8 -1.04118 0.00010 0.00000 -0.00104 -0.00104 -1.04222 D9 1.03232 0.00010 0.00000 -0.00106 -0.00106 1.03126 D10 3.13742 0.00005 0.00000 -0.00118 -0.00117 3.13624 D11 -0.43634 0.00021 0.00000 0.00000 0.00000 -0.43634 D12 -2.53494 0.00125 0.00000 0.03318 0.03319 -2.50175 D13 1.56187 0.00099 0.00000 0.03050 0.03051 1.59238 D14 2.72697 0.00010 0.00000 0.03083 0.03083 2.75780 D15 0.62837 0.00115 0.00000 0.06401 0.06402 0.69240 D16 -1.55800 0.00088 0.00000 0.06133 0.06134 -1.49666 D17 1.02682 -0.00026 0.00000 -0.00475 -0.00469 1.02213 D18 3.12903 -0.00015 0.00000 -0.00406 -0.00400 3.12503 D19 -1.05682 -0.00025 0.00000 -0.00485 -0.00479 -1.06161 D20 -1.06783 0.00024 0.00000 0.01495 0.01486 -1.05297 D21 1.03437 0.00035 0.00000 0.01564 0.01556 1.04993 D22 3.13171 0.00025 0.00000 0.01485 0.01476 -3.13671 D23 -3.08894 -0.00010 0.00000 -0.00105 -0.00103 -3.08997 D24 -0.98674 0.00001 0.00000 -0.00036 -0.00034 -0.98707 D25 1.11060 -0.00009 0.00000 -0.00115 -0.00113 1.10947 D26 1.00727 -0.00022 0.00000 -0.01264 -0.01267 0.99460 D27 -1.09538 -0.00025 0.00000 -0.01209 -0.01212 -1.10750 D28 3.11104 -0.00018 0.00000 -0.01126 -0.01130 3.09974 D29 3.04517 0.00032 0.00000 0.00228 0.00230 3.04747 D30 0.94253 0.00028 0.00000 0.00282 0.00285 0.94537 D31 -1.13424 0.00035 0.00000 0.00365 0.00367 -1.13057 D32 -1.17505 -0.00013 0.00000 -0.01004 -0.01003 -1.18508 D33 3.00549 -0.00017 0.00000 -0.00949 -0.00948 2.99601 D34 0.92872 -0.00010 0.00000 -0.00866 -0.00865 0.92007 D35 3.13397 0.00009 0.00000 -0.00171 -0.00171 3.13226 D36 -1.06962 0.00010 0.00000 -0.00221 -0.00221 -1.07183 D37 1.02289 0.00007 0.00000 -0.00154 -0.00154 1.02136 D38 -1.04484 -0.00005 0.00000 -0.00665 -0.00665 -1.05149 D39 1.03475 -0.00004 0.00000 -0.00715 -0.00715 1.02760 D40 3.12726 -0.00007 0.00000 -0.00647 -0.00647 3.12079 D41 1.04171 -0.00003 0.00000 -0.00399 -0.00399 1.03772 D42 3.12129 -0.00001 0.00000 -0.00449 -0.00449 3.11680 D43 -1.06938 -0.00005 0.00000 -0.00381 -0.00381 -1.07319 D44 3.10778 0.00011 0.00000 -0.01534 -0.01534 3.09244 D45 -1.08650 0.00009 0.00000 -0.01453 -0.01453 -1.10103 D46 1.01431 0.00009 0.00000 -0.01688 -0.01688 0.99743 D47 1.00296 -0.00009 0.00000 -0.01511 -0.01511 0.98785 D48 3.09187 -0.00011 0.00000 -0.01430 -0.01430 3.07757 D49 -1.09051 -0.00011 0.00000 -0.01664 -0.01664 -1.10715 D50 -1.09689 0.00001 0.00000 -0.01651 -0.01651 -1.11340 D51 0.99201 -0.00001 0.00000 -0.01569 -0.01569 0.97632 D52 3.09282 -0.00001 0.00000 -0.01804 -0.01804 3.07478 D53 1.15155 -0.00019 0.00000 -0.00692 -0.00692 1.14462 D54 -1.98165 -0.00018 0.00000 -0.00707 -0.00707 -1.98872 D55 -3.03055 0.00010 0.00000 -0.00408 -0.00408 -3.03463 D56 0.11944 0.00010 0.00000 -0.00423 -0.00423 0.11521 D57 -0.93561 0.00009 0.00000 -0.00151 -0.00151 -0.93712 D58 2.21438 0.00009 0.00000 -0.00166 -0.00166 2.21272 D59 -3.13301 0.00000 0.00000 -0.00035 -0.00035 -3.13336 D60 0.01080 0.00001 0.00000 -0.00052 -0.00052 0.01028 D61 0.00060 0.00000 0.00000 -0.00021 -0.00021 0.00039 D62 -3.13877 0.00001 0.00000 -0.00038 -0.00038 -3.13916 D63 3.13479 0.00000 0.00000 0.00031 0.00031 3.13509 D64 -0.00940 -0.00001 0.00000 0.00027 0.00027 -0.00913 D65 0.00133 0.00000 0.00000 0.00017 0.00017 0.00149 D66 3.14032 0.00000 0.00000 0.00013 0.00013 3.14046 D67 -0.00161 0.00000 0.00000 0.00005 0.00005 -0.00156 D68 -3.14138 0.00000 0.00000 0.00001 0.00001 -3.14137 D69 3.13778 -0.00001 0.00000 0.00023 0.00023 3.13801 D70 -0.00198 0.00000 0.00000 0.00018 0.00018 -0.00180 D71 0.00071 0.00000 0.00000 0.00015 0.00015 0.00085 D72 -3.14025 0.00000 0.00000 0.00014 0.00014 -3.14011 D73 3.14047 0.00000 0.00000 0.00019 0.00019 3.14066 D74 -0.00049 0.00000 0.00000 0.00019 0.00019 -0.00030 D75 0.00118 0.00000 0.00000 -0.00018 -0.00018 0.00099 D76 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D77 -3.14105 0.00000 0.00000 -0.00018 -0.00018 -3.14123 D78 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D79 -0.00223 0.00000 0.00000 0.00002 0.00002 -0.00221 D80 -3.14125 0.00000 0.00000 0.00006 0.00006 -3.14120 D81 3.13925 0.00000 0.00000 -0.00016 -0.00016 3.13909 D82 0.00023 0.00000 0.00000 -0.00012 -0.00012 0.00011 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.074090 0.001800 NO RMS Displacement 0.017815 0.001200 NO Predicted change in Energy=-1.402013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051132 0.604743 0.015417 2 6 0 0.254806 -0.074551 1.127818 3 6 0 1.469573 0.123394 1.997621 4 1 0 2.271158 0.564366 1.385496 5 6 0 1.988942 -1.221166 2.551176 6 1 0 2.245253 -1.910647 1.736879 7 1 0 2.881526 -1.082288 3.170049 8 1 0 1.230959 -1.718012 3.170367 9 14 0 1.095091 1.393232 3.396944 10 6 0 -0.389129 0.808426 4.417286 11 1 0 -0.617260 1.510651 5.227795 12 1 0 -1.279953 0.737961 3.782387 13 1 0 -0.226282 -0.177727 4.867575 14 6 0 0.714607 3.080878 2.629243 15 1 0 0.449196 3.808728 3.405018 16 1 0 1.575899 3.483154 2.082517 17 1 0 -0.122860 3.011947 1.926418 18 6 0 2.623161 1.555505 4.508672 19 6 0 3.820748 2.098849 4.003776 20 6 0 4.961144 2.219923 4.798153 21 6 0 4.931915 1.798803 6.129408 22 6 0 3.758526 1.257638 6.655383 23 6 0 2.622088 1.138205 5.851925 24 1 0 1.719111 0.713598 6.284491 25 1 0 3.726939 0.928446 7.691203 26 1 0 5.818172 1.892845 6.751852 27 1 0 5.871382 2.643596 4.380715 28 1 0 3.868875 2.437759 2.970126 29 6 0 -1.295081 0.405965 -0.804034 30 1 0 -1.880497 1.332937 -0.879366 31 1 0 -1.054515 0.105522 -1.833278 32 1 0 -1.941471 -0.365187 -0.370518 33 1 0 0.651385 1.355459 -0.352969 34 1 0 -0.458400 -0.822321 1.485868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338833 0.000000 3 C 2.544283 1.507117 0.000000 4 H 2.696624 2.130796 1.100769 0.000000 5 C 3.731745 2.519504 1.544023 2.150949 0.000000 6 H 3.816281 2.775623 2.192484 2.499965 1.097341 7 H 4.625826 3.476479 2.195875 2.503727 1.094988 8 H 4.122215 2.797471 2.196143 3.078478 1.097629 9 Si 3.656537 2.830088 1.926351 2.473071 2.889528 10 C 4.419522 3.466251 3.127111 4.040847 3.640993 11 H 5.320719 4.481426 4.088200 4.899151 4.628110 12 H 3.964569 3.172128 3.335113 4.287845 4.004964 13 H 4.917964 3.771985 3.347123 4.348884 3.370711 14 C 3.680989 3.524546 3.116991 3.209765 4.487495 15 H 4.690974 4.505917 4.074755 4.233663 5.329137 16 H 3.899407 3.913311 3.362514 3.080349 4.745616 17 H 3.074362 3.210431 3.299190 3.466205 4.771717 18 C 5.314615 4.438058 3.112408 3.295526 3.455999 19 C 5.755937 5.070577 3.668120 3.407530 4.060550 20 C 7.113809 6.394185 4.942619 4.650067 5.071882 21 C 7.977307 7.099346 5.645039 5.577469 5.530375 22 C 7.683028 6.678680 5.312303 5.519475 5.110814 23 C 6.441701 5.421438 4.148950 4.516794 4.106391 24 H 6.515129 5.418177 4.334497 4.932260 4.213522 25 H 8.561325 7.492645 6.177433 6.481805 5.836210 26 H 9.027043 8.151776 6.681615 6.568405 6.481185 27 H 7.634718 7.036732 5.604148 5.124075 5.775547 28 H 5.239915 4.771509 3.472564 2.928029 4.134901 29 C 1.502805 2.522915 3.946193 4.187744 4.968883 30 H 2.162748 3.251051 4.578540 4.791299 5.767549 31 H 2.161868 3.242659 4.587715 4.650930 5.499652 32 H 2.159420 2.674531 4.181151 4.657671 4.971634 33 H 1.092160 2.096410 2.777173 2.504347 4.106350 34 H 2.089164 1.093627 2.207566 3.063244 2.698785 6 7 8 9 10 6 H 0.000000 7 H 1.773414 0.000000 8 H 1.766575 1.768761 0.000000 9 Si 3.872248 3.061214 3.122440 0.000000 10 C 4.638740 3.978390 3.249982 1.893674 0.000000 11 H 5.664429 4.816550 4.251257 2.509571 1.096398 12 H 4.860689 4.583250 3.565256 2.493748 1.096189 13 H 4.348880 3.654901 2.715980 2.525212 1.096256 14 C 5.296650 4.724401 4.856828 1.892692 3.095055 15 H 6.222520 5.467493 5.586687 2.500374 3.275559 16 H 5.446153 4.871411 5.324896 2.515287 4.057912 17 H 5.465877 5.228357 5.074716 2.503216 3.336289 18 C 4.454195 2.969279 3.800683 1.896647 3.104894 19 C 4.867963 3.420069 4.687217 2.880165 4.422584 20 C 5.814557 4.228491 5.663152 4.194422 5.546423 21 C 6.346060 4.611137 5.900930 4.727797 5.676770 22 C 6.043154 4.288582 5.233395 4.210665 4.734333 23 C 5.135280 3.491469 4.157398 2.902359 3.351771 24 H 5.276766 3.778381 3.981053 3.031375 2.817823 25 H 6.760904 5.019821 5.802724 5.057995 5.260699 26 H 7.237559 5.504964 6.848930 5.814854 6.719877 27 H 6.393732 4.928201 6.482444 5.034299 6.524046 28 H 4.802674 3.661360 4.926370 2.994510 4.783262 29 C 4.935270 5.954182 5.166045 4.933137 5.314594 30 H 5.864076 6.701339 5.948932 5.210047 5.527551 31 H 5.263024 6.475847 5.795268 5.799502 6.325058 32 H 4.935406 6.025874 4.942906 5.148448 5.168191 33 H 4.192293 4.829886 4.711266 3.776261 4.912967 34 H 2.925268 3.749554 2.548281 3.312736 3.355197 11 12 13 14 15 11 H 0.000000 12 H 1.767885 0.000000 13 H 1.770096 1.768146 0.000000 14 C 3.315412 3.285920 4.063731 0.000000 15 H 3.121058 3.544287 4.299670 1.096374 0.000000 16 H 4.312017 4.310630 4.940289 1.096613 1.767617 17 H 3.660247 3.155074 4.339945 1.095475 1.774363 18 C 3.319559 4.053414 3.354434 3.082466 3.319818 19 C 4.641132 5.283766 4.723071 3.535793 3.827475 20 C 5.639703 6.494558 5.715149 4.845461 4.982249 21 C 5.629323 6.724671 5.666205 5.628549 5.617551 22 C 4.609720 5.823268 4.597306 5.366512 5.293827 23 C 3.319883 4.434986 3.288439 4.218784 4.223802 24 H 2.685243 3.905830 2.566450 4.469215 4.414055 25 H 5.027863 6.354849 4.982414 6.271407 6.116454 26 H 6.624470 7.780416 6.661321 6.667361 6.610433 27 H 6.641052 7.425027 6.736349 5.463625 5.631130 28 H 5.107054 5.482655 5.216454 3.237160 3.709837 29 C 6.169501 4.598446 5.800878 4.793892 5.686600 30 H 6.238972 4.737783 6.168134 4.701085 5.469274 31 H 7.212789 5.655660 6.757783 5.647710 6.588977 32 H 6.050902 4.347547 5.514947 5.284759 6.114861 33 H 5.725249 4.605707 5.511355 3.445962 4.492424 34 H 4.412484 2.895415 3.450409 4.232991 5.094456 16 17 18 19 20 16 H 0.000000 17 H 1.769799 0.000000 18 C 3.270905 4.041026 0.000000 19 C 3.262956 4.549858 1.408673 0.000000 20 C 4.519991 5.892475 2.447737 1.395062 0.000000 21 C 5.520617 6.684878 2.831312 2.417237 1.396580 22 C 5.534247 6.364422 2.446661 2.782540 2.412796 23 C 4.560891 5.143467 1.406580 2.403181 2.784193 24 H 5.034634 5.260044 2.163249 3.396684 3.871562 25 H 6.527700 7.238417 3.426373 3.869853 3.400134 26 H 6.506047 7.735184 3.918387 3.403537 2.158337 27 H 4.943454 6.487695 3.428011 2.154978 1.087330 28 H 2.671785 4.165689 2.167326 1.088856 2.140605 29 C 5.103313 3.952293 6.700665 7.221676 8.591584 30 H 5.034169 3.712248 7.025911 7.545588 8.934709 31 H 5.801804 4.842582 7.473157 7.862108 9.199714 32 H 5.761858 4.470827 6.952080 7.642584 9.002448 33 H 3.363540 2.922159 5.250092 5.438632 6.771660 34 H 4.799112 3.874052 4.928226 5.760573 7.042580 21 22 23 24 25 21 C 0.000000 22 C 1.395117 0.000000 23 C 2.418406 1.396890 0.000000 24 H 3.394676 2.143071 1.087553 0.000000 25 H 2.156082 1.087330 2.155839 2.460970 0.000000 26 H 1.087075 2.157530 3.405042 4.290845 2.487107 27 H 2.157360 3.399876 3.871508 4.958892 4.301128 28 H 3.394022 3.871174 3.398247 4.310364 4.958502 29 C 9.422744 9.050260 7.757718 7.708903 9.882446 30 H 9.785137 9.411520 8.100708 8.041245 10.249957 31 H 10.104896 9.825991 8.581735 8.600054 10.689024 32 H 9.704398 9.191671 7.861619 7.671557 9.939603 33 H 7.780790 7.666870 6.513952 6.753362 8.622649 34 H 7.582100 6.988031 5.691706 5.488842 7.686900 26 27 28 29 30 26 H 0.000000 27 H 2.487720 0.000000 28 H 4.289306 2.458081 0.000000 29 C 10.483349 9.123969 6.711104 0.000000 30 H 10.854423 9.459276 7.006747 1.098938 0.000000 31 H 11.141491 9.644873 7.263043 1.098854 1.760324 32 H 10.772137 9.626405 7.264746 1.095642 1.773773 33 H 8.801304 7.163478 4.750429 2.212178 2.586122 34 H 8.631227 7.775529 5.617513 2.729904 3.501690 31 32 33 34 31 H 0.000000 32 H 1.774239 0.000000 33 H 2.581425 3.111886 0.000000 34 H 3.497567 2.419637 3.058704 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2490641 0.2989760 0.2965357 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.0335459795 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002880 0.001925 -0.000516 Rot= 1.000000 -0.000224 0.000196 -0.000191 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943387364 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000986236 -0.001252289 -0.000962840 2 6 -0.001612489 0.002233969 0.001579285 3 6 0.001215928 -0.002635551 -0.001043067 4 1 -0.000605984 0.001688957 0.000446125 5 6 0.000006637 -0.000039771 -0.000007370 6 1 -0.000008228 0.000005161 -0.000020334 7 1 -0.000000804 0.000011126 -0.000000684 8 1 0.000007860 -0.000003107 -0.000003319 9 14 0.000122455 -0.000069331 0.000054028 10 6 -0.000032680 0.000039871 -0.000007869 11 1 0.000005155 -0.000017183 0.000008745 12 1 0.000000382 -0.000018993 0.000012440 13 1 -0.000001731 -0.000012272 -0.000005377 14 6 -0.000022737 0.000047860 0.000020381 15 1 -0.000013945 0.000005234 0.000000391 16 1 -0.000003667 -0.000001323 0.000001419 17 1 -0.000016377 0.000006636 -0.000000938 18 6 -0.000014499 0.000016651 0.000014472 19 6 0.000003586 0.000003348 -0.000006027 20 6 -0.000006472 -0.000003398 0.000012470 21 6 -0.000013663 -0.000000984 0.000005149 22 6 -0.000012388 0.000011933 0.000000619 23 6 0.000015863 0.000002401 0.000003927 24 1 0.000000913 -0.000006413 0.000005238 25 1 -0.000006591 -0.000007002 0.000000512 26 1 -0.000002608 0.000000516 0.000004194 27 1 -0.000008170 0.000009040 0.000003102 28 1 -0.000004822 0.000015111 -0.000003260 29 6 -0.000004761 0.000010812 -0.000014072 30 1 0.000001424 0.000000911 -0.000001846 31 1 0.000003765 -0.000009090 -0.000006053 32 1 0.000008676 -0.000001647 -0.000009289 33 1 -0.000025762 -0.000019323 -0.000043813 34 1 0.000039499 -0.000011859 -0.000036340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635551 RMS 0.000509959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454661 RMS 0.000176836 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 68 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-04 DEPred=-1.40D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 7.8780D-01 3.9572D-01 Trust test= 1.00D+00 RLast= 1.32D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00086 0.00155 0.00191 0.00251 Eigenvalues --- 0.00312 0.01181 0.01277 0.01986 0.02025 Eigenvalues --- 0.02062 0.02143 0.02188 0.02427 0.02481 Eigenvalues --- 0.02516 0.02643 0.02697 0.02747 0.03096 Eigenvalues --- 0.03168 0.03533 0.03665 0.03892 0.04344 Eigenvalues --- 0.04745 0.04967 0.05049 0.05292 0.05394 Eigenvalues --- 0.06954 0.07078 0.08290 0.08642 0.11318 Eigenvalues --- 0.11651 0.11941 0.12093 0.12304 0.12833 Eigenvalues --- 0.13068 0.13268 0.13319 0.13941 0.14171 Eigenvalues --- 0.14415 0.14656 0.14884 0.15109 0.15841 Eigenvalues --- 0.15909 0.16018 0.16128 0.16425 0.16663 Eigenvalues --- 0.16721 0.17075 0.18630 0.18871 0.19333 Eigenvalues --- 0.19643 0.19885 0.21463 0.22047 0.22306 Eigenvalues --- 0.27846 0.30642 0.31630 0.32579 0.33392 Eigenvalues --- 0.33664 0.33705 0.33812 0.33892 0.33934 Eigenvalues --- 0.34001 0.34047 0.34128 0.34196 0.34336 Eigenvalues --- 0.34559 0.34641 0.35082 0.35137 0.35148 Eigenvalues --- 0.35283 0.35352 0.35626 0.36536 0.41499 Eigenvalues --- 0.41963 0.46395 0.47049 0.50854 0.67033 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.41029746D-06 EMin= 6.29109572D-04 Quartic linear search produced a step of 0.01608. Iteration 1 RMS(Cart)= 0.00563424 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53003 -0.00001 0.00000 -0.00006 -0.00007 2.52996 R2 2.83989 0.00002 0.00000 0.00004 0.00004 2.83993 R3 2.06388 -0.00002 0.00000 -0.00004 -0.00004 2.06385 R4 2.84804 0.00008 -0.00004 0.00028 0.00024 2.84827 R5 2.06666 -0.00003 0.00000 -0.00009 -0.00009 2.06657 R6 2.08015 -0.00002 0.00000 -0.00004 -0.00004 2.08011 R7 2.91778 0.00002 -0.00002 0.00037 0.00035 2.91813 R8 3.64028 0.00008 0.00001 -0.00003 -0.00002 3.64025 R9 2.07367 0.00001 0.00000 0.00001 0.00001 2.07368 R10 2.06923 0.00000 0.00000 0.00002 0.00002 2.06925 R11 2.07422 0.00000 0.00000 -0.00003 -0.00003 2.07419 R12 3.57853 0.00002 0.00000 0.00011 0.00011 3.57864 R13 3.57667 0.00006 -0.00001 0.00029 0.00028 3.57695 R14 3.58414 0.00000 0.00000 -0.00005 -0.00006 3.58409 R15 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R16 2.07150 -0.00001 0.00000 0.00002 0.00002 2.07152 R17 2.07162 0.00000 0.00000 0.00001 0.00001 2.07163 R18 2.07185 0.00001 0.00000 0.00001 0.00001 2.07186 R19 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R20 2.07015 0.00001 0.00000 0.00005 0.00006 2.07020 R21 2.66201 0.00000 0.00000 -0.00001 -0.00001 2.66200 R22 2.65805 0.00000 0.00000 0.00002 0.00002 2.65808 R23 2.63628 0.00000 0.00000 0.00000 0.00000 2.63628 R24 2.05764 0.00001 0.00000 0.00002 0.00002 2.05766 R25 2.63915 0.00000 0.00000 0.00002 0.00002 2.63917 R26 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05475 R27 2.63639 -0.00001 0.00000 -0.00003 -0.00003 2.63636 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63974 -0.00002 0.00000 -0.00004 -0.00004 2.63970 R30 2.05476 0.00000 0.00000 0.00001 0.00001 2.05476 R31 2.05518 0.00000 0.00000 0.00000 0.00000 2.05517 R32 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R33 2.07653 0.00001 0.00000 0.00001 0.00001 2.07654 R34 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A1 2.18352 -0.00001 0.00001 -0.00002 -0.00001 2.18351 A2 2.07376 0.00005 -0.00002 0.00028 0.00026 2.07402 A3 2.02577 -0.00004 0.00001 -0.00027 -0.00026 2.02551 A4 2.21064 0.00005 -0.00003 -0.00005 -0.00008 2.21056 A5 2.06000 0.00001 -0.00001 -0.00003 -0.00004 2.05996 A6 2.01141 -0.00003 0.00002 0.00014 0.00016 2.01157 A7 1.89508 -0.00003 -0.00001 -0.00030 -0.00032 1.89476 A8 1.94299 0.00005 -0.00010 -0.00073 -0.00083 1.94216 A9 1.92743 0.00000 0.00008 0.00196 0.00204 1.92947 A10 1.87892 0.00053 -0.00038 -0.00039 -0.00076 1.87815 A11 1.85609 -0.00052 0.00038 0.00008 0.00045 1.85654 A12 1.95951 -0.00005 0.00005 -0.00065 -0.00060 1.95891 A13 1.93872 -0.00002 0.00001 -0.00027 -0.00027 1.93845 A14 1.94591 -0.00001 -0.00001 0.00007 0.00006 1.94597 A15 1.94350 0.00001 -0.00001 0.00002 0.00001 1.94351 A16 1.88462 0.00002 0.00001 0.00008 0.00009 1.88471 A17 1.87077 0.00000 0.00000 0.00000 0.00001 1.87078 A18 1.87706 0.00000 0.00000 0.00012 0.00011 1.87717 A19 1.91792 0.00001 0.00003 0.00016 0.00019 1.91811 A20 1.90945 0.00003 -0.00009 0.00066 0.00057 1.91002 A21 1.90241 -0.00001 0.00002 -0.00034 -0.00033 1.90208 A22 1.91384 -0.00003 0.00002 -0.00061 -0.00059 1.91325 A23 1.91990 0.00000 -0.00001 0.00002 0.00002 1.91992 A24 1.90014 0.00000 0.00003 0.00013 0.00015 1.90030 A25 1.94293 0.00000 0.00000 -0.00008 -0.00009 1.94285 A26 1.92273 0.00002 0.00001 0.00025 0.00026 1.92299 A27 1.96351 -0.00001 0.00000 0.00005 0.00005 1.96356 A28 1.87574 0.00000 -0.00001 -0.00001 -0.00002 1.87572 A29 1.87907 0.00000 0.00000 -0.00005 -0.00005 1.87902 A30 1.87632 -0.00001 0.00000 -0.00017 -0.00017 1.87615 A31 1.93222 0.00001 0.00004 -0.00001 0.00003 1.93225 A32 1.95134 -0.00001 -0.00002 0.00014 0.00012 1.95146 A33 1.93671 0.00001 -0.00002 -0.00009 -0.00011 1.93660 A34 1.87483 0.00000 0.00000 0.00005 0.00005 1.87488 A35 1.88670 -0.00001 0.00001 -0.00003 -0.00001 1.88668 A36 1.87932 0.00000 -0.00001 -0.00006 -0.00007 1.87925 A37 2.10349 0.00000 0.00000 -0.00004 -0.00004 2.10344 A38 2.13385 0.00000 0.00000 0.00001 0.00001 2.13386 A39 2.04582 0.00000 0.00000 0.00003 0.00003 2.04585 A40 2.12274 -0.00001 0.00000 -0.00004 -0.00004 2.12270 A41 2.09195 0.00001 0.00000 0.00004 0.00004 2.09199 A42 2.06850 0.00001 0.00000 0.00000 0.00000 2.06850 A43 2.09383 0.00001 0.00000 0.00002 0.00001 2.09384 A44 2.09384 -0.00001 0.00000 -0.00004 -0.00004 2.09381 A45 2.09551 0.00000 0.00000 0.00002 0.00002 2.09553 A46 2.08742 0.00000 0.00000 0.00001 0.00001 2.08743 A47 2.09746 0.00000 0.00000 0.00001 0.00001 2.09747 A48 2.09830 0.00000 0.00000 -0.00002 -0.00002 2.09828 A49 2.09505 0.00000 0.00000 -0.00001 -0.00001 2.09504 A50 2.09557 0.00001 0.00000 0.00001 0.00001 2.09559 A51 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A52 2.12151 0.00001 0.00000 0.00000 0.00000 2.12151 A53 2.09013 0.00000 0.00000 0.00008 0.00008 2.09020 A54 2.07155 -0.00001 0.00000 -0.00008 -0.00008 2.07147 A55 1.94632 0.00000 0.00000 -0.00003 -0.00002 1.94629 A56 1.94517 0.00000 -0.00001 0.00003 0.00003 1.94520 A57 1.94517 0.00000 0.00000 0.00001 0.00001 1.94518 A58 1.85776 0.00000 0.00000 0.00007 0.00007 1.85783 A59 1.88235 0.00000 0.00000 -0.00003 -0.00003 1.88233 A60 1.88318 -0.00001 0.00000 -0.00006 -0.00006 1.88312 D1 -3.10774 -0.00039 0.00029 -0.00088 -0.00059 -3.10833 D2 -0.01999 0.00040 -0.00022 0.00071 0.00049 -0.01950 D3 0.05257 -0.00037 0.00019 -0.00048 -0.00029 0.05228 D4 3.14032 0.00041 -0.00032 0.00112 0.00079 3.14111 D5 2.11763 0.00001 -0.00012 0.00088 0.00076 2.11839 D6 -2.09208 0.00001 -0.00012 0.00097 0.00085 -2.09122 D7 0.01291 0.00001 -0.00012 0.00093 0.00080 0.01371 D8 -1.04222 0.00000 -0.00002 0.00049 0.00047 -1.04175 D9 1.03126 0.00000 -0.00002 0.00058 0.00057 1.03183 D10 3.13624 -0.00001 -0.00002 0.00053 0.00052 3.13676 D11 -0.43634 0.00145 0.00000 0.00000 0.00000 -0.43634 D12 -2.50175 0.00079 0.00053 0.00110 0.00163 -2.50012 D13 1.59238 0.00081 0.00049 0.00101 0.00150 1.59388 D14 2.75780 0.00069 0.00050 -0.00155 -0.00105 2.75675 D15 0.69240 0.00002 0.00103 -0.00045 0.00058 0.69297 D16 -1.49666 0.00004 0.00099 -0.00054 0.00045 -1.49621 D17 1.02213 0.00010 -0.00008 -0.00067 -0.00074 1.02139 D18 3.12503 0.00010 -0.00006 -0.00071 -0.00077 3.12425 D19 -1.06161 0.00011 -0.00008 -0.00050 -0.00058 -1.06219 D20 -1.05297 -0.00022 0.00024 0.00037 0.00060 -1.05237 D21 1.04993 -0.00022 0.00025 0.00032 0.00057 1.05050 D22 -3.13671 -0.00022 0.00024 0.00053 0.00077 -3.13595 D23 -3.08997 0.00011 -0.00002 0.00087 0.00086 -3.08911 D24 -0.98707 0.00011 -0.00001 0.00083 0.00083 -0.98625 D25 1.10947 0.00011 -0.00002 0.00104 0.00102 1.11049 D26 0.99460 0.00012 -0.00020 0.00445 0.00424 0.99884 D27 -1.10750 0.00013 -0.00019 0.00469 0.00450 -1.10300 D28 3.09974 0.00012 -0.00018 0.00436 0.00417 3.10392 D29 3.04747 -0.00021 0.00004 0.00516 0.00520 3.05267 D30 0.94537 -0.00020 0.00005 0.00541 0.00545 0.95083 D31 -1.13057 -0.00021 0.00006 0.00507 0.00513 -1.12544 D32 -1.18508 0.00009 -0.00016 0.00439 0.00423 -1.18085 D33 2.99601 0.00010 -0.00015 0.00463 0.00448 3.00049 D34 0.92007 0.00009 -0.00014 0.00430 0.00416 0.92423 D35 3.13226 -0.00002 -0.00003 -0.00132 -0.00135 3.13092 D36 -1.07183 -0.00001 -0.00004 -0.00122 -0.00126 -1.07309 D37 1.02136 -0.00001 -0.00002 -0.00124 -0.00126 1.02010 D38 -1.05149 0.00000 -0.00011 -0.00079 -0.00090 -1.05239 D39 1.02760 0.00002 -0.00011 -0.00070 -0.00081 1.02679 D40 3.12079 0.00001 -0.00010 -0.00071 -0.00081 3.11998 D41 1.03772 -0.00001 -0.00006 -0.00101 -0.00107 1.03665 D42 3.11680 0.00000 -0.00007 -0.00091 -0.00098 3.11582 D43 -1.07319 -0.00001 -0.00006 -0.00092 -0.00098 -1.07418 D44 3.09244 0.00000 -0.00025 0.00011 -0.00014 3.09230 D45 -1.10103 0.00000 -0.00023 0.00026 0.00002 -1.10101 D46 0.99743 0.00000 -0.00027 0.00021 -0.00006 0.99737 D47 0.98785 -0.00001 -0.00024 -0.00011 -0.00036 0.98750 D48 3.07757 -0.00001 -0.00023 0.00003 -0.00020 3.07737 D49 -1.10715 -0.00001 -0.00027 -0.00001 -0.00028 -1.10743 D50 -1.11340 0.00001 -0.00027 0.00015 -0.00011 -1.11351 D51 0.97632 0.00001 -0.00025 0.00030 0.00005 0.97636 D52 3.07478 0.00001 -0.00029 0.00025 -0.00004 3.07474 D53 1.14462 0.00001 -0.00011 0.00141 0.00130 1.14592 D54 -1.98872 0.00001 -0.00011 0.00169 0.00157 -1.98715 D55 -3.03463 0.00001 -0.00007 0.00140 0.00133 -3.03330 D56 0.11521 0.00002 -0.00007 0.00167 0.00161 0.11682 D57 -0.93712 -0.00002 -0.00002 0.00074 0.00072 -0.93640 D58 2.21272 -0.00002 -0.00003 0.00102 0.00099 2.21371 D59 -3.13336 0.00001 -0.00001 0.00033 0.00033 -3.13303 D60 0.01028 0.00001 -0.00001 0.00042 0.00041 0.01069 D61 0.00039 0.00000 0.00000 0.00007 0.00007 0.00046 D62 -3.13916 0.00000 -0.00001 0.00015 0.00015 -3.13901 D63 3.13509 0.00000 0.00000 -0.00030 -0.00029 3.13480 D64 -0.00913 0.00000 0.00000 -0.00021 -0.00021 -0.00934 D65 0.00149 0.00000 0.00000 -0.00003 -0.00003 0.00147 D66 3.14046 0.00000 0.00000 0.00005 0.00006 3.14051 D67 -0.00156 0.00000 0.00000 -0.00003 -0.00003 -0.00159 D68 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D69 3.13801 0.00000 0.00000 -0.00011 -0.00011 3.13790 D70 -0.00180 0.00000 0.00000 -0.00007 -0.00007 -0.00187 D71 0.00085 0.00000 0.00000 -0.00005 -0.00005 0.00080 D72 -3.14011 0.00000 0.00000 -0.00010 -0.00010 -3.14021 D73 3.14066 0.00000 0.00000 -0.00009 -0.00009 3.14057 D74 -0.00030 0.00000 0.00000 -0.00014 -0.00014 -0.00044 D75 0.00099 0.00000 0.00000 0.00009 0.00009 0.00108 D76 -3.14031 0.00000 0.00000 -0.00010 -0.00010 -3.14041 D77 -3.14123 0.00000 0.00000 0.00014 0.00014 -3.14109 D78 0.00065 0.00000 0.00000 -0.00006 -0.00006 0.00060 D79 -0.00221 0.00000 0.00000 -0.00005 -0.00005 -0.00226 D80 -3.14120 0.00000 0.00000 -0.00013 -0.00013 -3.14133 D81 3.13909 0.00000 0.00000 0.00015 0.00014 3.13924 D82 0.00011 0.00000 0.00000 0.00006 0.00006 0.00017 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.019813 0.001800 NO RMS Displacement 0.005635 0.001200 NO Predicted change in Energy=-7.503005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046894 0.604759 0.012693 2 6 0 0.254087 -0.073714 1.126904 3 6 0 1.466687 0.122867 2.000252 4 1 0 2.270851 0.561316 1.389739 5 6 0 1.982022 -1.223052 2.554788 6 1 0 2.238688 -1.912700 1.740740 7 1 0 2.873496 -1.086237 3.175737 8 1 0 1.221538 -1.718516 3.171983 9 14 0 1.093401 1.392934 3.399670 10 6 0 -0.389003 0.807800 4.422570 11 1 0 -0.615345 1.509637 5.233913 12 1 0 -1.281213 0.737723 3.789556 13 1 0 -0.225503 -0.178619 4.872048 14 6 0 0.710132 3.080512 2.632843 15 1 0 0.445311 3.808000 3.409166 16 1 0 1.570058 3.483699 2.084640 17 1 0 -0.128485 3.010850 1.931418 18 6 0 2.623189 1.556046 4.508859 19 6 0 3.819239 2.101202 4.002285 20 6 0 4.960986 2.222580 4.794669 21 6 0 4.934686 1.799987 6.125528 22 6 0 3.762842 1.257107 6.653140 23 6 0 2.625051 1.137334 5.851685 24 1 0 1.723388 0.711252 6.285533 25 1 0 3.733563 0.926672 7.688635 26 1 0 5.822036 1.894177 6.746394 27 1 0 5.869979 2.647675 4.375973 28 1 0 3.865065 2.441382 2.968935 29 6 0 -1.288371 0.407062 -0.810794 30 1 0 -1.871579 1.335116 -0.889851 31 1 0 -1.044832 0.104164 -1.838624 32 1 0 -1.937909 -0.361933 -0.378157 33 1 0 0.658071 1.353720 -0.354530 34 1 0 -0.461358 -0.820173 1.483070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338799 0.000000 3 C 2.544315 1.507242 0.000000 4 H 2.696310 2.130653 1.100747 0.000000 5 C 3.730904 2.519045 1.544208 2.150518 0.000000 6 H 3.814136 2.774402 2.192456 2.498998 1.097344 7 H 4.625256 3.476237 2.196090 2.503477 1.094999 8 H 4.121607 2.797085 2.196302 3.078163 1.097612 9 Si 3.659660 2.832131 1.926339 2.473419 2.889093 10 C 4.427786 3.471606 3.127354 4.041491 3.637958 11 H 5.329455 4.486696 4.088344 4.899706 4.625108 12 H 3.975666 3.178882 3.336257 4.290384 4.002249 13 H 4.925334 3.777184 3.346881 4.348076 3.366557 14 C 3.683427 3.524907 3.117725 3.213643 4.488259 15 H 4.694577 4.506993 4.075347 4.236938 5.329440 16 H 3.898178 3.912061 3.363480 3.084530 4.748080 17 H 3.078545 3.210629 3.299963 3.471376 4.771662 18 C 5.315055 4.439187 3.112011 3.292802 3.457294 19 C 5.753535 5.070343 3.668303 3.405018 4.064638 20 C 7.110802 6.393775 4.942438 4.646523 5.075793 21 C 7.975680 7.099648 5.644259 5.572972 5.532375 22 C 7.683436 6.679950 5.311139 5.514849 5.110676 23 C 6.443350 5.423252 4.147829 4.512894 4.105416 24 H 6.518725 5.420929 4.333097 4.928590 4.210331 25 H 8.562452 7.494254 6.175965 6.476813 5.834861 26 H 9.024947 8.151890 6.680754 6.563626 6.483239 27 H 7.630276 7.035670 5.604257 5.120958 5.780610 28 H 5.236027 4.770529 3.473626 2.927461 4.140706 29 C 1.502824 2.522894 3.946275 4.187386 4.967885 30 H 2.162749 3.251240 4.578893 4.791140 5.767149 31 H 2.161909 3.242405 4.587488 4.650276 5.497765 32 H 2.159443 2.674533 4.181284 4.657414 4.970871 33 H 1.092140 2.096525 2.777383 2.504284 4.105695 34 H 2.089072 1.093580 2.207749 3.063035 2.698332 6 7 8 9 10 6 H 0.000000 7 H 1.773482 0.000000 8 H 1.766567 1.768830 0.000000 9 Si 3.871814 3.060257 3.122400 0.000000 10 C 4.636604 3.973144 3.246549 1.893734 0.000000 11 H 5.662169 4.811098 4.248137 2.509558 1.096396 12 H 4.859228 4.578778 3.560655 2.494013 1.096200 13 H 4.345615 3.647607 2.712090 2.525309 1.096259 14 C 5.297594 4.726169 4.856221 1.892839 3.094583 15 H 6.223042 5.468466 5.585800 2.500531 3.274793 16 H 5.448528 4.875834 5.326051 2.515513 4.057620 17 H 5.466371 5.229373 5.072323 2.503282 3.335737 18 C 4.454495 2.970105 3.804553 1.896617 3.104935 19 C 4.870743 3.425986 4.693367 2.880100 4.422537 20 C 5.817038 4.234008 5.669993 4.194347 5.546391 21 C 6.346559 4.613031 5.906840 4.727733 5.676810 22 C 6.041722 4.286552 5.237463 4.210633 4.734463 23 C 5.133405 3.488078 4.160112 2.902354 3.351938 24 H 5.273121 3.771545 3.981184 3.031465 2.818182 25 H 6.758265 5.015752 5.805811 5.057972 5.260881 26 H 7.238043 5.506936 6.855111 5.814791 6.719924 27 H 6.397480 4.935745 6.490087 5.034207 6.523969 28 H 4.807452 3.670159 4.932972 2.994478 4.783173 29 C 4.932724 5.953445 5.165291 4.936880 5.325181 30 H 5.861963 6.701320 5.948994 5.214829 5.540570 31 H 5.259381 6.474115 5.793512 5.802818 6.334648 32 H 4.933414 6.025313 4.942258 5.151735 5.178259 33 H 4.190227 4.829522 4.710883 3.779559 4.920882 34 H 2.924082 3.749288 2.547859 3.314886 3.360981 11 12 13 14 15 11 H 0.000000 12 H 1.767880 0.000000 13 H 1.770066 1.768048 0.000000 14 C 3.315132 3.285133 4.063421 0.000000 15 H 3.120442 3.542905 4.299202 1.096379 0.000000 16 H 4.311708 4.310089 4.940269 1.096612 1.767653 17 H 3.660212 3.154134 4.339289 1.095504 1.774381 18 C 3.319030 4.053566 3.354999 3.082729 3.320207 19 C 4.640301 5.283837 4.723771 3.535670 3.827315 20 C 5.638856 6.494620 5.715892 4.845544 4.982419 21 C 5.628688 6.724772 5.666891 5.628983 5.618294 22 C 4.609392 5.823432 4.597880 5.367181 5.294944 23 C 3.319702 4.435195 3.288933 4.219454 4.224881 24 H 2.685702 3.906178 2.566708 4.470148 4.415519 25 H 5.027774 6.355037 4.982875 6.272256 6.117884 26 H 6.623847 7.780515 6.662011 6.667852 6.611277 27 H 6.640077 7.425048 6.737131 5.463503 5.630994 28 H 5.106109 5.482704 5.217183 3.236518 3.708931 29 C 6.181191 4.612224 5.810972 4.795830 5.690351 30 H 6.253725 4.754184 6.180650 4.703299 5.474001 31 H 7.223614 5.668658 6.766416 5.650891 6.593802 32 H 6.061954 4.360083 5.525449 5.284759 6.116526 33 H 5.733812 4.616679 5.517779 3.450931 4.498240 34 H 4.418207 2.901565 3.457222 4.231987 5.094298 16 17 18 19 20 16 H 0.000000 17 H 1.769777 0.000000 18 C 3.271356 4.041209 0.000000 19 C 3.263047 4.549777 1.408669 0.000000 20 C 4.520295 5.892562 2.447703 1.395060 0.000000 21 C 5.521267 6.685241 2.831279 2.417254 1.396590 22 C 5.535089 6.364959 2.446653 2.782573 2.412800 23 C 4.561696 5.143978 1.406593 2.403208 2.784176 24 H 5.035621 5.260789 2.163305 3.396730 3.871541 25 H 6.528699 7.239114 3.426371 3.869889 3.400145 26 H 6.506754 7.735609 3.918356 3.403556 2.158353 27 H 4.943528 6.487628 3.427967 2.154951 1.087327 28 H 2.671228 4.165234 2.167359 1.088868 2.140612 29 C 5.100966 3.955347 6.702177 7.219662 8.589050 30 H 5.030793 3.715645 7.028359 7.543559 8.932262 31 H 5.800940 4.847858 7.473479 7.858980 9.195548 32 H 5.758480 4.470326 6.954509 7.641993 9.001810 33 H 3.364236 2.930923 5.249303 5.434478 6.766406 34 H 4.797067 3.871506 4.931150 5.762324 7.044632 21 22 23 24 25 21 C 0.000000 22 C 1.395103 0.000000 23 C 2.418370 1.396870 0.000000 24 H 3.394611 2.143004 1.087551 0.000000 25 H 2.156080 1.087334 2.155821 2.460875 0.000000 26 H 1.087077 2.157507 3.405001 4.290760 2.487087 27 H 2.157380 3.399882 3.871487 4.958868 4.301145 28 H 3.394047 3.871217 3.398297 4.310447 4.958549 29 C 9.422274 9.052494 7.761236 7.714991 9.885854 30 H 9.785545 9.415386 8.105992 8.049791 10.255480 31 H 10.102384 9.826142 8.583492 8.604274 10.690101 32 H 9.705894 9.195596 7.866342 7.678645 9.944810 33 H 7.776872 7.665271 6.514057 6.755598 8.621690 34 H 7.585179 6.992037 5.695836 5.493817 7.691415 26 27 28 29 30 26 H 0.000000 27 H 2.487761 0.000000 28 H 4.289332 2.458047 0.000000 29 C 10.482389 9.119478 6.706915 0.000000 30 H 10.854331 9.454282 7.001653 1.098939 0.000000 31 H 11.138248 9.638738 7.258257 1.098860 1.760375 32 H 10.773394 9.624064 7.261963 1.095640 1.773754 33 H 8.796690 7.156533 4.744812 2.212007 2.585738 34 H 8.634310 7.776933 5.618137 2.729811 3.502106 31 32 33 34 31 H 0.000000 32 H 1.774203 0.000000 33 H 2.581434 3.111773 0.000000 34 H 3.496927 2.419578 3.058710 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472732 0.2989355 0.2965107 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.9379105767 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000619 0.000108 0.000435 Rot= 1.000000 -0.000023 -0.000073 -0.000068 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943388196 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000955992 -0.001249768 -0.001003801 2 6 -0.001574077 0.002321139 0.001638034 3 6 0.001251194 -0.002814537 -0.001094662 4 1 -0.000606485 0.001764365 0.000458115 5 6 0.000002851 -0.000003508 -0.000009641 6 1 0.000003037 0.000003935 -0.000003649 7 1 -0.000000270 0.000003517 -0.000002843 8 1 0.000005032 -0.000004161 0.000001656 9 14 0.000018992 -0.000014046 0.000004844 10 6 -0.000018670 0.000000504 -0.000008609 11 1 0.000001837 -0.000011062 0.000004764 12 1 0.000007134 -0.000010831 -0.000005289 13 1 0.000003744 -0.000007448 0.000000955 14 6 -0.000005142 0.000003786 0.000006583 15 1 -0.000006059 -0.000001965 0.000002595 16 1 -0.000006665 0.000002670 0.000000795 17 1 -0.000002095 0.000002836 0.000006792 18 6 -0.000013696 0.000000708 0.000002072 19 6 0.000002448 0.000008211 -0.000001688 20 6 -0.000006046 0.000001198 0.000018920 21 6 0.000000127 0.000005140 -0.000003719 22 6 -0.000004475 0.000000063 0.000006853 23 6 0.000007098 0.000001185 -0.000003885 24 1 -0.000007180 -0.000004110 0.000000401 25 1 -0.000007484 -0.000000730 -0.000000468 26 1 -0.000002858 0.000004713 0.000002267 27 1 -0.000003822 0.000007687 0.000005666 28 1 -0.000006177 0.000006999 0.000005168 29 6 -0.000008546 -0.000002990 -0.000006091 30 1 0.000006763 -0.000001403 -0.000002862 31 1 0.000005450 0.000000812 -0.000005810 32 1 0.000007569 -0.000004380 -0.000006736 33 1 -0.000007738 -0.000000130 -0.000012412 34 1 0.000008218 -0.000008400 0.000005684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814537 RMS 0.000527777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001485890 RMS 0.000178809 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 68 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.32D-07 DEPred=-7.50D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.54D-02 DXMaxT set to 4.68D-01 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00085 0.00154 0.00199 0.00251 Eigenvalues --- 0.00309 0.01181 0.01275 0.01987 0.02022 Eigenvalues --- 0.02062 0.02143 0.02189 0.02418 0.02451 Eigenvalues --- 0.02518 0.02643 0.02714 0.02749 0.03097 Eigenvalues --- 0.03160 0.03526 0.03619 0.03928 0.04289 Eigenvalues --- 0.04737 0.04964 0.05045 0.05281 0.05393 Eigenvalues --- 0.06955 0.07082 0.08395 0.08549 0.11320 Eigenvalues --- 0.11588 0.11765 0.12090 0.12298 0.12740 Eigenvalues --- 0.13101 0.13267 0.13326 0.13813 0.14070 Eigenvalues --- 0.14494 0.14643 0.14881 0.15114 0.15797 Eigenvalues --- 0.15911 0.16019 0.16126 0.16338 0.16604 Eigenvalues --- 0.16690 0.17041 0.18473 0.18649 0.19181 Eigenvalues --- 0.19568 0.19815 0.21450 0.21964 0.22291 Eigenvalues --- 0.27819 0.30589 0.31597 0.32576 0.33391 Eigenvalues --- 0.33663 0.33709 0.33812 0.33892 0.33937 Eigenvalues --- 0.34003 0.34046 0.34133 0.34198 0.34339 Eigenvalues --- 0.34557 0.34640 0.35082 0.35137 0.35148 Eigenvalues --- 0.35283 0.35351 0.35643 0.36535 0.41490 Eigenvalues --- 0.41961 0.46409 0.47062 0.50854 0.67038 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.95440982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12548 -0.12548 Iteration 1 RMS(Cart)= 0.00080546 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 0.00000 -0.00001 0.00000 -0.00001 2.52995 R2 2.83993 0.00001 0.00000 0.00004 0.00005 2.83997 R3 2.06385 0.00000 0.00000 -0.00001 -0.00001 2.06383 R4 2.84827 0.00001 0.00003 0.00001 0.00004 2.84831 R5 2.06657 0.00001 -0.00001 0.00003 0.00002 2.06659 R6 2.08011 0.00000 -0.00001 0.00001 0.00001 2.08012 R7 2.91813 0.00000 0.00004 0.00003 0.00007 2.91820 R8 3.64025 0.00001 0.00000 -0.00002 -0.00003 3.64023 R9 2.07368 0.00000 0.00000 -0.00001 0.00000 2.07368 R10 2.06925 0.00000 0.00000 -0.00001 -0.00001 2.06924 R11 2.07419 0.00001 0.00000 0.00001 0.00001 2.07419 R12 3.57864 0.00000 0.00001 0.00002 0.00003 3.57867 R13 3.57695 0.00001 0.00003 0.00000 0.00004 3.57699 R14 3.58409 0.00000 -0.00001 -0.00001 -0.00002 3.58407 R15 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R16 2.07152 0.00000 0.00000 -0.00001 -0.00001 2.07151 R17 2.07163 0.00000 0.00000 0.00001 0.00001 2.07164 R18 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R19 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R20 2.07020 0.00000 0.00001 -0.00002 -0.00001 2.07019 R21 2.66200 0.00000 0.00000 0.00001 0.00001 2.66200 R22 2.65808 0.00000 0.00000 0.00000 0.00000 2.65807 R23 2.63628 0.00001 0.00000 0.00001 0.00001 2.63629 R24 2.05766 0.00000 0.00000 -0.00001 -0.00001 2.05765 R25 2.63917 -0.00001 0.00000 -0.00002 -0.00002 2.63915 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63636 0.00000 0.00000 0.00001 0.00001 2.63637 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63970 0.00000 0.00000 0.00000 0.00000 2.63970 R30 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05476 R31 2.05517 0.00000 0.00000 0.00001 0.00001 2.05519 R32 2.07669 0.00000 0.00000 -0.00001 -0.00001 2.07669 R33 2.07654 0.00000 0.00000 0.00000 0.00001 2.07655 R34 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 A1 2.18351 -0.00001 0.00000 -0.00003 -0.00003 2.18347 A2 2.07402 0.00002 0.00003 0.00010 0.00013 2.07415 A3 2.02551 -0.00001 -0.00003 -0.00006 -0.00010 2.02541 A4 2.21056 0.00003 -0.00001 0.00013 0.00012 2.21067 A5 2.05996 0.00003 0.00000 0.00001 0.00000 2.05997 A6 2.01157 -0.00003 0.00002 -0.00014 -0.00012 2.01146 A7 1.89476 0.00000 -0.00004 0.00009 0.00005 1.89481 A8 1.94216 0.00014 -0.00010 -0.00010 -0.00021 1.94195 A9 1.92947 -0.00014 0.00026 0.00000 0.00026 1.92973 A10 1.87815 0.00052 -0.00010 0.00001 -0.00009 1.87807 A11 1.85654 -0.00052 0.00006 0.00010 0.00016 1.85670 A12 1.95891 0.00000 -0.00008 -0.00008 -0.00016 1.95875 A13 1.93845 0.00000 -0.00003 0.00000 -0.00004 1.93841 A14 1.94597 0.00000 0.00001 0.00001 0.00001 1.94598 A15 1.94351 0.00000 0.00000 0.00002 0.00002 1.94353 A16 1.88471 0.00000 0.00001 0.00001 0.00002 1.88473 A17 1.87078 0.00000 0.00000 -0.00001 -0.00001 1.87077 A18 1.87717 0.00000 0.00001 -0.00002 -0.00001 1.87716 A19 1.91811 -0.00001 0.00002 -0.00013 -0.00011 1.91800 A20 1.91002 0.00001 0.00007 0.00015 0.00022 1.91023 A21 1.90208 0.00000 -0.00004 0.00010 0.00006 1.90214 A22 1.91325 0.00000 -0.00007 -0.00001 -0.00008 1.91317 A23 1.91992 0.00000 0.00000 0.00001 0.00001 1.91993 A24 1.90030 -0.00001 0.00002 -0.00011 -0.00009 1.90020 A25 1.94285 0.00000 -0.00001 0.00004 0.00003 1.94288 A26 1.92299 -0.00001 0.00003 -0.00008 -0.00005 1.92294 A27 1.96356 0.00000 0.00001 -0.00002 -0.00002 1.96354 A28 1.87572 0.00001 0.00000 0.00010 0.00009 1.87582 A29 1.87902 0.00000 -0.00001 -0.00004 -0.00005 1.87898 A30 1.87615 0.00000 -0.00002 0.00002 0.00000 1.87615 A31 1.93225 0.00000 0.00000 -0.00009 -0.00008 1.93217 A32 1.95146 0.00000 0.00002 0.00006 0.00007 1.95153 A33 1.93660 0.00000 -0.00001 0.00009 0.00008 1.93667 A34 1.87488 0.00000 0.00001 0.00000 0.00000 1.87489 A35 1.88668 0.00000 0.00000 -0.00002 -0.00003 1.88665 A36 1.87925 0.00000 -0.00001 -0.00004 -0.00005 1.87920 A37 2.10344 0.00001 -0.00001 0.00007 0.00007 2.10351 A38 2.13386 0.00000 0.00000 -0.00005 -0.00005 2.13381 A39 2.04585 0.00000 0.00000 -0.00002 -0.00001 2.04584 A40 2.12270 0.00000 -0.00001 0.00000 -0.00001 2.12269 A41 2.09199 0.00000 0.00001 -0.00002 -0.00001 2.09198 A42 2.06850 0.00000 0.00000 0.00002 0.00002 2.06852 A43 2.09384 0.00000 0.00000 0.00002 0.00002 2.09386 A44 2.09381 0.00000 0.00000 0.00000 -0.00001 2.09380 A45 2.09553 0.00000 0.00000 -0.00002 -0.00001 2.09552 A46 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 A47 2.09747 0.00000 0.00000 -0.00001 -0.00001 2.09746 A48 2.09828 0.00000 0.00000 0.00003 0.00002 2.09831 A49 2.09504 0.00000 0.00000 -0.00001 -0.00001 2.09503 A50 2.09559 0.00000 0.00000 0.00002 0.00003 2.09561 A51 2.09256 0.00000 0.00000 -0.00002 -0.00002 2.09254 A52 2.12151 0.00001 0.00000 0.00002 0.00002 2.12153 A53 2.09020 0.00000 0.00001 -0.00002 -0.00002 2.09019 A54 2.07147 0.00000 -0.00001 0.00000 0.00000 2.07147 A55 1.94629 0.00000 0.00000 -0.00003 -0.00004 1.94626 A56 1.94520 0.00000 0.00000 -0.00002 -0.00001 1.94518 A57 1.94518 0.00000 0.00000 0.00002 0.00002 1.94520 A58 1.85783 0.00000 0.00001 -0.00001 0.00000 1.85783 A59 1.88233 0.00000 0.00000 0.00004 0.00004 1.88236 A60 1.88312 0.00000 -0.00001 0.00001 0.00000 1.88312 D1 -3.10833 -0.00038 -0.00007 -0.00004 -0.00011 -3.10844 D2 -0.01950 0.00038 0.00006 -0.00009 -0.00003 -0.01953 D3 0.05228 -0.00038 -0.00004 0.00002 -0.00002 0.05226 D4 3.14111 0.00038 0.00010 -0.00004 0.00006 3.14117 D5 2.11839 0.00000 0.00010 -0.00008 0.00002 2.11841 D6 -2.09122 0.00000 0.00011 -0.00013 -0.00002 -2.09124 D7 0.01371 0.00000 0.00010 -0.00012 -0.00002 0.01369 D8 -1.04175 0.00000 0.00006 -0.00013 -0.00007 -1.04181 D9 1.03183 0.00000 0.00007 -0.00018 -0.00011 1.03172 D10 3.13676 0.00000 0.00006 -0.00017 -0.00010 3.13666 D11 -0.43634 0.00149 0.00000 0.00000 0.00000 -0.43633 D12 -2.50012 0.00076 0.00020 -0.00001 0.00020 -2.49992 D13 1.59388 0.00077 0.00019 0.00018 0.00037 1.59425 D14 2.75675 0.00074 -0.00013 0.00005 -0.00008 2.75667 D15 0.69297 0.00002 0.00007 0.00004 0.00012 0.69309 D16 -1.49621 0.00002 0.00006 0.00023 0.00028 -1.49593 D17 1.02139 0.00016 -0.00009 -0.00018 -0.00027 1.02112 D18 3.12425 0.00016 -0.00010 -0.00016 -0.00026 3.12400 D19 -1.06219 0.00016 -0.00007 -0.00017 -0.00024 -1.06244 D20 -1.05237 -0.00024 0.00008 -0.00023 -0.00016 -1.05252 D21 1.05050 -0.00024 0.00007 -0.00022 -0.00015 1.05035 D22 -3.13595 -0.00024 0.00010 -0.00023 -0.00013 -3.13608 D23 -3.08911 0.00008 0.00011 -0.00032 -0.00021 -3.08932 D24 -0.98625 0.00008 0.00010 -0.00030 -0.00020 -0.98644 D25 1.11049 0.00008 0.00013 -0.00031 -0.00018 1.11031 D26 0.99884 0.00015 0.00053 -0.00024 0.00029 0.99914 D27 -1.10300 0.00015 0.00056 -0.00024 0.00033 -1.10267 D28 3.10392 0.00015 0.00052 -0.00025 0.00028 3.10420 D29 3.05267 -0.00023 0.00065 -0.00007 0.00058 3.05325 D30 0.95083 -0.00023 0.00068 -0.00007 0.00062 0.95144 D31 -1.12544 -0.00023 0.00064 -0.00008 0.00057 -1.12488 D32 -1.18085 0.00008 0.00053 -0.00004 0.00049 -1.18036 D33 3.00049 0.00008 0.00056 -0.00004 0.00052 3.00102 D34 0.92423 0.00008 0.00052 -0.00005 0.00047 0.92470 D35 3.13092 -0.00001 -0.00017 0.00036 0.00019 3.13111 D36 -1.07309 0.00000 -0.00016 0.00046 0.00030 -1.07279 D37 1.02010 0.00000 -0.00016 0.00040 0.00025 1.02034 D38 -1.05239 0.00000 -0.00011 0.00045 0.00034 -1.05204 D39 1.02679 0.00001 -0.00010 0.00055 0.00045 1.02724 D40 3.11998 0.00001 -0.00010 0.00050 0.00039 3.12037 D41 1.03665 -0.00001 -0.00013 0.00032 0.00018 1.03683 D42 3.11582 0.00000 -0.00012 0.00041 0.00029 3.11611 D43 -1.07418 0.00000 -0.00012 0.00036 0.00024 -1.07394 D44 3.09230 0.00000 -0.00002 0.00141 0.00139 3.09369 D45 -1.10101 0.00000 0.00000 0.00138 0.00139 -1.09962 D46 0.99737 0.00000 -0.00001 0.00144 0.00143 0.99880 D47 0.98750 0.00000 -0.00004 0.00149 0.00144 0.98894 D48 3.07737 0.00000 -0.00002 0.00146 0.00144 3.07881 D49 -1.10743 0.00000 -0.00004 0.00152 0.00148 -1.10595 D50 -1.11351 0.00000 -0.00001 0.00155 0.00153 -1.11198 D51 0.97636 0.00000 0.00001 0.00152 0.00153 0.97789 D52 3.07474 0.00001 0.00000 0.00158 0.00157 3.07632 D53 1.14592 0.00001 0.00016 0.00052 0.00069 1.14661 D54 -1.98715 0.00001 0.00020 0.00042 0.00062 -1.98653 D55 -3.03330 0.00000 0.00017 0.00043 0.00059 -3.03270 D56 0.11682 0.00000 0.00020 0.00032 0.00053 0.11734 D57 -0.93640 0.00000 0.00009 0.00035 0.00044 -0.93596 D58 2.21371 -0.00001 0.00012 0.00025 0.00038 2.21409 D59 -3.13303 0.00000 0.00004 -0.00002 0.00002 -3.13302 D60 0.01069 0.00000 0.00005 -0.00001 0.00004 0.01073 D61 0.00046 0.00000 0.00001 0.00007 0.00008 0.00054 D62 -3.13901 0.00000 0.00002 0.00008 0.00010 -3.13891 D63 3.13480 0.00000 -0.00004 0.00005 0.00002 3.13482 D64 -0.00934 0.00000 -0.00003 -0.00001 -0.00004 -0.00937 D65 0.00147 0.00000 0.00000 -0.00005 -0.00005 0.00142 D66 3.14051 0.00000 0.00001 -0.00011 -0.00010 3.14041 D67 -0.00159 0.00000 0.00000 -0.00003 -0.00003 -0.00162 D68 -3.14136 0.00000 0.00000 -0.00004 -0.00004 -3.14140 D69 3.13790 0.00000 -0.00001 -0.00004 -0.00006 3.13785 D70 -0.00187 0.00000 -0.00001 -0.00005 -0.00006 -0.00193 D71 0.00080 0.00000 -0.00001 -0.00004 -0.00005 0.00075 D72 -3.14021 0.00000 -0.00001 -0.00001 -0.00002 -3.14023 D73 3.14057 0.00000 -0.00001 -0.00003 -0.00005 3.14053 D74 -0.00044 0.00000 -0.00002 0.00000 -0.00002 -0.00045 D75 0.00108 0.00000 0.00001 0.00007 0.00008 0.00116 D76 -3.14041 0.00000 -0.00001 0.00009 0.00007 -3.14034 D77 -3.14109 0.00000 0.00002 0.00003 0.00005 -3.14104 D78 0.00060 0.00000 -0.00001 0.00005 0.00004 0.00064 D79 -0.00226 0.00000 -0.00001 -0.00002 -0.00003 -0.00229 D80 -3.14133 0.00000 -0.00002 0.00004 0.00002 -3.14131 D81 3.13924 0.00000 0.00002 -0.00004 -0.00003 3.13921 D82 0.00017 0.00000 0.00001 0.00002 0.00003 0.00019 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003304 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-5.118178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046589 0.604528 0.012200 2 6 0 0.253984 -0.073566 1.126745 3 6 0 1.466420 0.122918 2.000375 4 1 0 2.270939 0.560886 1.389979 5 6 0 1.981095 -1.223195 2.555156 6 1 0 2.237450 -1.913065 1.741202 7 1 0 2.872599 -1.086727 3.176130 8 1 0 1.220346 -1.718224 3.172384 9 14 0 1.093431 1.393047 3.399796 10 6 0 -0.388883 0.807866 4.422833 11 1 0 -0.615296 1.509754 5.234112 12 1 0 -1.281053 0.737531 3.789799 13 1 0 -0.225217 -0.178464 4.872459 14 6 0 0.710029 3.080786 2.633335 15 1 0 0.446789 3.808453 3.410029 16 1 0 1.569346 3.483471 2.083808 17 1 0 -0.129673 3.011630 1.933166 18 6 0 2.623331 1.556153 4.508816 19 6 0 3.819146 2.101983 4.002404 20 6 0 4.960938 2.223316 4.794744 21 6 0 4.934925 1.800046 6.125383 22 6 0 3.763286 1.256578 6.652861 23 6 0 2.625466 1.136820 5.851446 24 1 0 1.723957 0.710292 6.285193 25 1 0 3.734174 0.925665 7.688205 26 1 0 5.822328 1.894196 6.746180 27 1 0 5.869755 2.648910 4.376171 28 1 0 3.864730 2.442746 2.969241 29 6 0 -1.287926 0.406694 -0.811511 30 1 0 -1.870928 1.334830 -0.891070 31 1 0 -1.044182 0.103364 -1.839167 32 1 0 -1.937690 -0.362031 -0.378741 33 1 0 0.658553 1.353186 -0.355284 34 1 0 -0.461704 -0.819748 1.483035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338793 0.000000 3 C 2.544403 1.507261 0.000000 4 H 2.696500 2.130711 1.100749 0.000000 5 C 3.730778 2.518912 1.544245 2.150487 0.000000 6 H 3.813733 2.774068 2.192460 2.498983 1.097342 7 H 4.625198 3.476150 2.196128 2.503389 1.094994 8 H 4.121537 2.797033 2.196352 3.078158 1.097616 9 Si 3.660220 2.832381 1.926326 2.473537 2.888960 10 C 4.428566 3.471944 3.127237 4.041517 3.637337 11 H 5.330219 4.486983 4.088266 4.899803 4.624615 12 H 3.976412 3.179005 3.335926 4.290337 4.001300 13 H 4.926165 3.777699 3.346839 4.347999 3.365882 14 C 3.684382 3.525298 3.117972 3.214385 4.488426 15 H 4.696147 4.507841 4.075530 4.237313 5.329389 16 H 3.897579 3.911350 3.363165 3.084662 4.748096 17 H 3.080772 3.211844 3.301014 3.473347 4.772416 18 C 5.315413 4.439391 3.112054 3.292701 3.457459 19 C 5.753956 5.070780 3.668806 3.405392 4.065682 20 C 7.111155 6.394161 4.942856 4.646740 5.076776 21 C 7.975948 7.099860 5.644375 5.572826 5.532776 22 C 7.683664 6.680003 5.310970 5.514437 5.110446 23 C 6.443602 5.423261 4.147546 4.512437 4.104925 24 H 6.518931 5.420778 4.332551 4.927944 4.209236 25 H 8.562614 7.494194 6.175639 6.476247 5.834301 26 H 9.025182 8.152091 6.680870 6.563457 6.483662 27 H 7.630652 7.036158 5.604854 5.121392 5.781952 28 H 5.236559 4.771174 3.474506 2.928418 4.142302 29 C 1.502849 2.522889 3.946347 4.187583 4.967644 30 H 2.162741 3.251216 4.578982 4.791371 5.766979 31 H 2.161925 3.242403 4.587547 4.650455 5.497467 32 H 2.159476 2.674534 4.181308 4.657543 4.970536 33 H 1.092134 2.096594 2.777649 2.504689 4.105791 34 H 2.089077 1.093590 2.207696 3.063029 2.698051 6 7 8 9 10 6 H 0.000000 7 H 1.773490 0.000000 8 H 1.766562 1.768825 0.000000 9 Si 3.871704 3.060187 3.122152 0.000000 10 C 4.635972 3.972533 3.245670 1.893752 0.000000 11 H 5.661649 4.810657 4.247370 2.509599 1.096396 12 H 4.858217 4.577918 3.559345 2.493988 1.096197 13 H 4.344920 3.646771 2.711230 2.525315 1.096265 14 C 5.297873 4.726467 4.856078 1.892860 3.094523 15 H 6.223120 5.468277 5.585609 2.500487 3.275308 16 H 5.448518 4.876305 5.325827 2.515590 4.057655 17 H 5.467426 5.230213 5.072448 2.503356 3.334997 18 C 4.454667 2.970353 3.804728 1.896608 3.104957 19 C 4.871900 3.427324 4.694324 2.880148 4.422556 20 C 5.818175 4.235263 5.670962 4.194382 5.546386 21 C 6.347015 4.613539 5.907327 4.727743 5.676797 22 C 6.041457 4.286264 5.237338 4.210604 4.734435 23 C 5.132881 3.487485 4.159689 2.902305 3.351932 24 H 5.271957 3.770269 3.980062 3.031375 2.818155 25 H 6.757619 5.015063 5.805352 5.057907 5.260811 26 H 7.238535 5.507455 6.855642 5.814801 6.719910 27 H 6.399087 4.937410 6.491375 5.034260 6.523968 28 H 4.809283 3.672098 4.934339 2.994552 4.783198 29 C 4.932129 5.953281 5.165087 4.937494 5.326121 30 H 5.861437 6.701276 5.948846 5.215586 5.541814 31 H 5.258720 6.473847 5.793265 5.803396 6.335486 32 H 4.932713 6.025045 4.941957 5.152216 5.179052 33 H 4.190055 4.829705 4.711009 3.780388 4.921879 34 H 2.923597 3.749056 2.547636 3.314948 3.361077 11 12 13 14 15 11 H 0.000000 12 H 1.767937 0.000000 13 H 1.770039 1.768047 0.000000 14 C 3.314916 3.285218 4.063381 0.000000 15 H 3.120789 3.544041 4.299512 1.096380 0.000000 16 H 4.311918 4.309915 4.940324 1.096614 1.767656 17 H 3.658921 3.153456 4.338810 1.095499 1.774361 18 C 3.319173 4.053559 3.354900 3.082638 3.319266 19 C 4.640271 5.283840 4.723802 3.535394 3.825669 20 C 5.638847 6.494607 5.715836 4.845324 4.980726 21 C 5.628818 6.724751 5.666690 5.628893 5.616958 22 C 4.609656 5.823392 4.597535 5.367187 5.294070 23 C 3.320048 4.435168 3.288583 4.219495 4.224308 24 H 2.686264 3.906126 2.566122 4.470274 4.415465 25 H 5.028084 6.354956 4.982399 6.272297 6.117202 26 H 6.623983 7.780494 6.661797 6.667765 6.609895 27 H 6.640002 7.425042 6.737137 5.463219 5.629079 28 H 5.105952 5.482714 5.217340 3.236057 3.706989 29 C 6.182129 4.613193 5.811994 4.796827 5.692328 30 H 6.255003 4.755549 6.181964 4.704373 5.476319 31 H 7.224483 5.669527 6.767278 5.652042 6.595812 32 H 6.062708 4.360841 5.526424 5.285452 6.118289 33 H 5.734854 4.617663 5.518722 3.452404 4.500085 34 H 4.418229 2.901312 3.457653 4.232058 5.094989 16 17 18 19 20 16 H 0.000000 17 H 1.769744 0.000000 18 C 3.272018 4.041214 0.000000 19 C 3.263606 4.549986 1.408672 0.000000 20 C 4.521068 5.892740 2.447707 1.395067 0.000000 21 C 5.522261 6.685265 2.831297 2.417264 1.396579 22 C 5.536124 6.364814 2.446666 2.782580 2.412789 23 C 4.562594 5.143795 1.406592 2.403200 2.784155 24 H 5.036473 5.260440 2.163301 3.396726 3.871528 25 H 6.529787 7.238856 3.426369 3.869893 3.400141 26 H 6.507793 7.735637 3.918374 3.403560 2.158336 27 H 4.944182 6.487909 3.427970 2.154954 1.087328 28 H 2.671308 4.165613 2.167351 1.088863 2.140627 29 C 5.100336 3.957334 6.702615 7.220108 8.589441 30 H 5.030113 3.717517 7.028948 7.543975 8.932652 31 H 5.800465 4.850241 7.473830 7.859414 9.195892 32 H 5.757720 4.471625 6.954894 7.642445 9.002224 33 H 3.364050 2.934066 5.249858 5.435025 6.766863 34 H 4.796227 3.871992 4.931297 5.762760 7.045048 21 22 23 24 25 21 C 0.000000 22 C 1.395108 0.000000 23 C 2.418369 1.396868 0.000000 24 H 3.394616 2.143005 1.087558 0.000000 25 H 2.156097 1.087331 2.155807 2.460854 0.000000 26 H 1.087077 2.157526 3.405010 4.290779 2.487137 27 H 2.157364 3.399870 3.871468 4.958855 4.301145 28 H 3.394055 3.871219 3.398283 4.310434 4.958548 29 C 9.422621 9.052838 7.761618 7.715362 9.886151 30 H 9.786044 9.416017 8.106682 8.050589 10.256146 31 H 10.102599 9.826301 8.583699 8.604428 10.690168 32 H 9.706237 9.195893 7.866650 7.678903 9.945040 33 H 7.777280 7.665689 6.514527 6.756059 8.622061 34 H 7.585401 6.992050 5.695770 5.493528 7.691293 26 27 28 29 30 26 H 0.000000 27 H 2.487727 0.000000 28 H 4.289332 2.458064 0.000000 29 C 10.482703 9.119866 6.707417 0.000000 30 H 10.854799 9.454565 7.001946 1.098934 0.000000 31 H 11.138412 9.639126 7.258850 1.098863 1.760372 32 H 10.773715 9.624507 7.262495 1.095638 1.773775 33 H 8.797048 7.156968 4.745438 2.211960 2.585667 34 H 8.634537 7.777479 5.618781 2.729789 3.502070 31 32 33 34 31 H 0.000000 32 H 1.774203 0.000000 33 H 2.581331 3.111751 0.000000 34 H 3.496920 2.419556 3.058763 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2471666 0.2989036 0.2964987 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.9192070720 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000056 0.000073 -0.000030 Rot= 1.000000 -0.000006 -0.000003 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943388252 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000942284 -0.001255706 -0.001016779 2 6 -0.001575933 0.002332319 0.001657334 3 6 0.001259495 -0.002842580 -0.001103361 4 1 -0.000612835 0.001772594 0.000459271 5 6 0.000002011 0.000001309 -0.000008546 6 1 0.000006415 0.000003658 -0.000002960 7 1 0.000003799 0.000003934 -0.000001134 8 1 0.000005790 -0.000001476 -0.000002081 9 14 0.000003855 -0.000003343 -0.000001004 10 6 -0.000004314 -0.000006073 -0.000003602 11 1 -0.000002284 -0.000008307 -0.000000438 12 1 0.000001939 -0.000007347 -0.000001843 13 1 0.000002223 -0.000005925 -0.000002835 14 6 -0.000003385 -0.000000783 0.000003545 15 1 -0.000006103 -0.000002785 0.000002517 16 1 -0.000004891 0.000001678 0.000003434 17 1 -0.000004791 -0.000001593 0.000001744 18 6 -0.000006129 0.000001331 0.000003141 19 6 -0.000000290 0.000004156 0.000002514 20 6 -0.000006643 0.000003551 0.000006457 21 6 -0.000005232 0.000003309 0.000003310 22 6 -0.000002522 -0.000000367 0.000003079 23 6 0.000000748 -0.000000099 0.000001882 24 1 -0.000002402 -0.000004542 -0.000000522 25 1 -0.000004942 -0.000001525 0.000001257 26 1 -0.000004617 0.000004647 0.000003984 27 1 -0.000004679 0.000008031 0.000005150 28 1 -0.000003306 0.000006555 0.000002409 29 6 0.000004273 -0.000001489 -0.000002211 30 1 0.000002607 -0.000001323 -0.000002428 31 1 0.000005661 0.000001002 -0.000003722 32 1 0.000005993 -0.000003163 -0.000005035 33 1 0.000000743 0.000002623 -0.000001355 34 1 0.000007462 -0.000002271 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842580 RMS 0.000531208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491317 RMS 0.000179360 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 68 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.61D-08 DEPred=-5.12D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.02D-03 DXMaxT set to 4.68D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00063 0.00079 0.00155 0.00201 0.00251 Eigenvalues --- 0.00307 0.01181 0.01272 0.01984 0.02023 Eigenvalues --- 0.02063 0.02143 0.02190 0.02427 0.02457 Eigenvalues --- 0.02517 0.02643 0.02708 0.02749 0.03097 Eigenvalues --- 0.03165 0.03523 0.03668 0.03925 0.04281 Eigenvalues --- 0.04726 0.04957 0.05068 0.05268 0.05395 Eigenvalues --- 0.06954 0.07080 0.08383 0.08621 0.11278 Eigenvalues --- 0.11457 0.11712 0.12099 0.12274 0.12685 Eigenvalues --- 0.13071 0.13268 0.13332 0.13663 0.14085 Eigenvalues --- 0.14453 0.14570 0.14884 0.15107 0.15794 Eigenvalues --- 0.15908 0.16019 0.16072 0.16364 0.16619 Eigenvalues --- 0.16707 0.17012 0.18152 0.18654 0.19119 Eigenvalues --- 0.19560 0.19804 0.21486 0.21876 0.22289 Eigenvalues --- 0.27776 0.30685 0.31649 0.32584 0.33399 Eigenvalues --- 0.33664 0.33707 0.33813 0.33889 0.33938 Eigenvalues --- 0.34001 0.34047 0.34132 0.34177 0.34338 Eigenvalues --- 0.34555 0.34639 0.35083 0.35136 0.35148 Eigenvalues --- 0.35285 0.35348 0.35647 0.36552 0.41474 Eigenvalues --- 0.41960 0.46410 0.47094 0.50855 0.67058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.79482534D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17406 -0.19232 0.01825 Iteration 1 RMS(Cart)= 0.00012021 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52995 0.00000 0.00000 0.00000 0.00000 2.52995 R2 2.83997 0.00000 0.00001 -0.00001 0.00000 2.83997 R3 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R4 2.84831 0.00000 0.00000 0.00000 0.00000 2.84831 R5 2.06659 0.00000 0.00000 -0.00001 0.00000 2.06658 R6 2.08012 0.00000 0.00000 0.00000 0.00000 2.08011 R7 2.91820 0.00000 0.00001 -0.00001 -0.00001 2.91819 R8 3.64023 0.00000 0.00000 -0.00001 -0.00001 3.64022 R9 2.07368 0.00000 0.00000 0.00000 0.00000 2.07367 R10 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R11 2.07419 0.00000 0.00000 0.00000 0.00000 2.07420 R12 3.57867 0.00000 0.00000 0.00000 0.00000 3.57867 R13 3.57699 0.00000 0.00000 0.00000 0.00001 3.57699 R14 3.58407 0.00000 0.00000 -0.00001 -0.00001 3.58406 R15 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 R16 2.07151 0.00000 0.00000 -0.00001 -0.00001 2.07150 R17 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R18 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R19 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R20 2.07019 0.00000 0.00000 0.00001 0.00000 2.07020 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66201 R22 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R23 2.63629 0.00000 0.00000 -0.00001 0.00000 2.63629 R24 2.05765 0.00000 0.00000 0.00001 0.00000 2.05766 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63915 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63970 0.00000 0.00000 0.00000 0.00000 2.63970 R30 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 R31 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R32 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R33 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R34 2.07046 0.00000 0.00000 0.00000 0.00000 2.07045 A1 2.18347 0.00000 -0.00001 0.00000 0.00000 2.18347 A2 2.07415 0.00000 0.00002 0.00000 0.00001 2.07417 A3 2.02541 0.00000 -0.00001 0.00000 -0.00001 2.02540 A4 2.21067 0.00001 0.00002 0.00000 0.00002 2.21069 A5 2.05997 0.00003 0.00000 0.00002 0.00002 2.05999 A6 2.01146 -0.00001 -0.00002 -0.00001 -0.00004 2.01142 A7 1.89481 0.00000 0.00002 0.00002 0.00003 1.89484 A8 1.94195 0.00016 -0.00002 -0.00002 -0.00004 1.94191 A9 1.92973 -0.00017 0.00001 0.00001 0.00002 1.92974 A10 1.87807 0.00052 0.00000 0.00003 0.00002 1.87809 A11 1.85670 -0.00052 0.00002 -0.00005 -0.00003 1.85666 A12 1.95875 0.00001 -0.00002 0.00002 0.00000 1.95875 A13 1.93841 0.00000 0.00000 0.00001 0.00001 1.93842 A14 1.94598 0.00000 0.00000 -0.00001 -0.00001 1.94597 A15 1.94353 0.00000 0.00000 0.00000 0.00000 1.94353 A16 1.88473 0.00000 0.00000 0.00001 0.00001 1.88474 A17 1.87077 0.00000 0.00000 0.00000 0.00000 1.87077 A18 1.87716 0.00000 0.00000 -0.00001 -0.00001 1.87715 A19 1.91800 0.00000 -0.00002 0.00001 -0.00001 1.91799 A20 1.91023 0.00000 0.00003 -0.00002 0.00001 1.91025 A21 1.90214 0.00000 0.00002 0.00001 0.00003 1.90217 A22 1.91317 0.00000 0.00000 0.00000 0.00000 1.91317 A23 1.91993 0.00000 0.00000 -0.00001 -0.00001 1.91992 A24 1.90020 0.00000 -0.00002 0.00000 -0.00002 1.90018 A25 1.94288 0.00000 0.00001 0.00000 0.00001 1.94289 A26 1.92294 0.00000 -0.00001 0.00002 0.00000 1.92295 A27 1.96354 0.00000 0.00000 -0.00002 -0.00002 1.96352 A28 1.87582 0.00000 0.00002 0.00000 0.00001 1.87583 A29 1.87898 0.00000 -0.00001 0.00000 -0.00001 1.87897 A30 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A31 1.93217 0.00000 -0.00001 0.00001 -0.00001 1.93216 A32 1.95153 0.00000 0.00001 0.00000 0.00001 1.95154 A33 1.93667 0.00000 0.00002 0.00000 0.00001 1.93669 A34 1.87489 0.00000 0.00000 0.00000 0.00000 1.87488 A35 1.88665 0.00000 0.00000 0.00000 -0.00001 1.88665 A36 1.87920 0.00000 -0.00001 0.00000 -0.00001 1.87920 A37 2.10351 0.00000 0.00001 -0.00001 0.00000 2.10351 A38 2.13381 0.00000 -0.00001 0.00001 0.00000 2.13381 A39 2.04584 0.00000 0.00000 0.00000 0.00000 2.04584 A40 2.12269 0.00000 0.00000 -0.00001 -0.00001 2.12268 A41 2.09198 0.00000 0.00000 0.00001 0.00000 2.09198 A42 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A43 2.09386 0.00000 0.00000 0.00001 0.00001 2.09387 A44 2.09380 0.00000 0.00000 -0.00001 -0.00001 2.09379 A45 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A46 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A47 2.09746 0.00000 0.00000 0.00000 -0.00001 2.09745 A48 2.09831 0.00000 0.00000 0.00000 0.00001 2.09831 A49 2.09503 0.00000 0.00000 -0.00001 -0.00001 2.09503 A50 2.09561 0.00000 0.00000 0.00001 0.00001 2.09563 A51 2.09254 0.00000 0.00000 0.00000 -0.00001 2.09253 A52 2.12153 0.00000 0.00000 0.00000 0.00001 2.12154 A53 2.09019 0.00000 0.00000 0.00000 -0.00001 2.09018 A54 2.07147 0.00000 0.00000 0.00000 0.00000 2.07146 A55 1.94626 0.00000 -0.00001 0.00000 0.00000 1.94625 A56 1.94518 0.00000 0.00000 0.00000 0.00000 1.94518 A57 1.94520 0.00000 0.00000 0.00000 0.00000 1.94520 A58 1.85783 0.00000 0.00000 0.00000 0.00000 1.85783 A59 1.88236 0.00000 0.00001 0.00000 0.00001 1.88237 A60 1.88312 0.00000 0.00000 0.00000 0.00000 1.88311 D1 -3.10844 -0.00038 -0.00001 -0.00001 -0.00002 -3.10846 D2 -0.01953 0.00038 -0.00001 -0.00001 -0.00003 -0.01955 D3 0.05226 -0.00038 0.00000 0.00001 0.00001 0.05227 D4 3.14117 0.00038 0.00000 0.00000 0.00000 3.14117 D5 2.11841 0.00000 -0.00001 0.00004 0.00003 2.11843 D6 -2.09124 0.00000 -0.00002 0.00004 0.00002 -2.09122 D7 0.01369 0.00000 -0.00002 0.00003 0.00002 0.01371 D8 -1.04181 0.00000 -0.00002 0.00002 0.00000 -1.04181 D9 1.03172 0.00000 -0.00003 0.00002 0.00000 1.03172 D10 3.13666 0.00000 -0.00003 0.00002 -0.00001 3.13665 D11 -0.43633 0.00149 0.00000 0.00000 0.00000 -0.43633 D12 -2.49992 0.00076 0.00000 -0.00003 -0.00002 -2.49994 D13 1.59425 0.00076 0.00004 -0.00005 -0.00001 1.59424 D14 2.75667 0.00075 0.00001 0.00000 0.00001 2.75668 D15 0.69309 0.00002 0.00001 -0.00003 -0.00002 0.69307 D16 -1.49593 0.00002 0.00004 -0.00005 0.00000 -1.49594 D17 1.02112 0.00017 -0.00003 -0.00002 -0.00006 1.02106 D18 3.12400 0.00017 -0.00003 -0.00001 -0.00004 3.12395 D19 -1.06244 0.00017 -0.00003 -0.00003 -0.00006 -1.06250 D20 -1.05252 -0.00024 -0.00004 -0.00005 -0.00009 -1.05261 D21 1.05035 -0.00024 -0.00004 -0.00004 -0.00007 1.05028 D22 -3.13608 -0.00024 -0.00004 -0.00006 -0.00009 -3.13618 D23 -3.08932 0.00007 -0.00005 -0.00001 -0.00006 -3.08938 D24 -0.98644 0.00007 -0.00005 0.00000 -0.00005 -0.98649 D25 1.11031 0.00007 -0.00005 -0.00002 -0.00007 1.11024 D26 0.99914 0.00016 -0.00003 0.00002 -0.00001 0.99913 D27 -1.10267 0.00016 -0.00002 0.00002 -0.00001 -1.10268 D28 3.10420 0.00016 -0.00003 0.00002 -0.00001 3.10419 D29 3.05325 -0.00023 0.00001 0.00001 0.00002 3.05327 D30 0.95144 -0.00024 0.00001 0.00001 0.00002 0.95146 D31 -1.12488 -0.00024 0.00001 0.00001 0.00002 -1.12486 D32 -1.18036 0.00007 0.00001 0.00002 0.00003 -1.18034 D33 3.00102 0.00007 0.00001 0.00002 0.00003 3.00105 D34 0.92470 0.00007 0.00001 0.00002 0.00003 0.92473 D35 3.13111 0.00000 0.00006 -0.00002 0.00004 3.13115 D36 -1.07279 0.00000 0.00007 -0.00001 0.00006 -1.07273 D37 1.02034 0.00000 0.00007 -0.00001 0.00005 1.02040 D38 -1.05204 0.00000 0.00008 -0.00003 0.00004 -1.05200 D39 1.02724 0.00000 0.00009 -0.00003 0.00007 1.02730 D40 3.12037 0.00000 0.00008 -0.00002 0.00006 3.12043 D41 1.03683 0.00000 0.00005 -0.00004 0.00001 1.03684 D42 3.11611 0.00000 0.00007 -0.00003 0.00004 3.11615 D43 -1.07394 0.00000 0.00006 -0.00003 0.00003 -1.07391 D44 3.09369 0.00000 0.00024 0.00013 0.00038 3.09407 D45 -1.09962 0.00000 0.00024 0.00013 0.00037 -1.09925 D46 0.99880 0.00000 0.00025 0.00013 0.00038 0.99918 D47 0.98894 0.00000 0.00026 0.00013 0.00038 0.98932 D48 3.07881 0.00000 0.00025 0.00012 0.00038 3.07919 D49 -1.10595 0.00000 0.00026 0.00012 0.00039 -1.10556 D50 -1.11198 0.00000 0.00027 0.00014 0.00041 -1.11157 D51 0.97789 0.00000 0.00027 0.00014 0.00040 0.97829 D52 3.07632 0.00000 0.00027 0.00014 0.00041 3.07673 D53 1.14661 0.00000 0.00010 -0.00002 0.00008 1.14669 D54 -1.98653 0.00000 0.00008 0.00000 0.00007 -1.98645 D55 -3.03270 0.00000 0.00008 0.00000 0.00008 -3.03263 D56 0.11734 0.00000 0.00006 0.00001 0.00007 0.11742 D57 -0.93596 0.00000 0.00006 -0.00001 0.00006 -0.93590 D58 2.21409 0.00000 0.00005 0.00001 0.00005 2.21414 D59 -3.13302 0.00000 0.00000 0.00000 0.00000 -3.13302 D60 0.01073 0.00000 0.00000 0.00002 0.00002 0.01074 D61 0.00054 0.00000 0.00001 -0.00001 0.00000 0.00054 D62 -3.13891 0.00000 0.00002 0.00000 0.00002 -3.13889 D63 3.13482 0.00000 0.00001 0.00000 0.00001 3.13483 D64 -0.00937 0.00000 0.00000 0.00001 0.00001 -0.00936 D65 0.00142 0.00000 -0.00001 0.00001 0.00000 0.00142 D66 3.14041 0.00000 -0.00002 0.00002 0.00001 3.14042 D67 -0.00162 0.00000 -0.00001 0.00000 -0.00001 -0.00163 D68 -3.14140 0.00000 -0.00001 0.00001 0.00000 -3.14140 D69 3.13785 0.00000 -0.00001 -0.00001 -0.00002 3.13783 D70 -0.00193 0.00000 -0.00001 -0.00001 -0.00002 -0.00194 D71 0.00075 0.00000 -0.00001 0.00001 0.00000 0.00076 D72 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D73 3.14053 0.00000 -0.00001 0.00000 0.00000 3.14052 D74 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00046 D75 0.00116 0.00000 0.00001 -0.00001 0.00000 0.00117 D76 -3.14034 0.00000 0.00001 -0.00001 0.00001 -3.14033 D77 -3.14104 0.00000 0.00001 0.00000 0.00000 -3.14104 D78 0.00064 0.00000 0.00001 0.00000 0.00001 0.00065 D79 -0.00229 0.00000 0.00000 0.00000 -0.00001 -0.00229 D80 -3.14131 0.00000 0.00001 -0.00002 -0.00001 -3.14132 D81 3.13921 0.00000 -0.00001 0.00000 -0.00001 3.13920 D82 0.00019 0.00000 0.00000 -0.00002 -0.00001 0.00018 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000862 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-7.378928D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5028 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5073 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0936 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5442 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9263 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R10 R(5,7) 1.095 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8938 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8929 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8966 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0962 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0963 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0955 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.1039 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.8402 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0476 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.6623 -DE/DX = 0.0 ! ! A5 A(1,2,34) 118.0274 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.248 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.5647 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.2656 -DE/DX = 0.0002 ! ! A9 A(2,3,9) 110.5651 -DE/DX = -0.0002 ! ! A10 A(4,3,5) 107.6053 -DE/DX = 0.0005 ! ! A11 A(4,3,9) 106.381 -DE/DX = -0.0005 ! ! A12 A(5,3,9) 112.2284 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0629 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4966 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3561 -DE/DX = 0.0 ! ! A16 A(6,5,7) 107.9869 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1872 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5536 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.8932 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.4484 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9843 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6164 -DE/DX = 0.0 ! ! A23 A(10,9,18) 110.004 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.8737 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.3188 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.1766 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5027 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4764 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6574 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4954 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.705 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.8147 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9632 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.423 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.0973 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6705 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5223 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2582 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2178 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6211 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8616 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5172 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9694 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9659 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0646 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6003 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1756 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2241 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0366 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0697 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8936 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5546 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7589 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6863 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5123 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4509 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4516 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4458 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8515 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8947 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.1005 -DE/DX = -0.0004 ! ! D2 D(29,1,2,34) -1.1188 -DE/DX = 0.0004 ! ! D3 D(33,1,2,3) 2.9943 -DE/DX = -0.0004 ! ! D4 D(33,1,2,34) 179.9759 -DE/DX = 0.0004 ! ! D5 D(2,1,29,30) 121.3758 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -119.8194 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.7846 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6916 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1133 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7172 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -25.0001 -DE/DX = 0.0015 ! ! D12 D(1,2,3,5) -143.2348 -DE/DX = 0.0008 ! ! D13 D(1,2,3,9) 91.3438 -DE/DX = 0.0008 ! ! D14 D(34,2,3,4) 157.9456 -DE/DX = 0.0007 ! ! D15 D(34,2,3,5) 39.7109 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -85.7105 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.5059 -DE/DX = 0.0002 ! ! D18 D(2,3,5,7) 178.9918 -DE/DX = 0.0002 ! ! D19 D(2,3,5,8) -60.8732 -DE/DX = 0.0002 ! ! D20 D(4,3,5,6) -60.3052 -DE/DX = -0.0002 ! ! D21 D(4,3,5,7) 60.1806 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) -179.6843 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) -177.0049 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.5191 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 63.616 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 57.2463 -DE/DX = 0.0002 ! ! D27 D(2,3,9,14) -63.1783 -DE/DX = 0.0002 ! ! D28 D(2,3,9,18) 177.8574 -DE/DX = 0.0002 ! ! D29 D(4,3,9,10) 174.9383 -DE/DX = -0.0002 ! ! D30 D(4,3,9,14) 54.5137 -DE/DX = -0.0002 ! ! D31 D(4,3,9,18) -64.4506 -DE/DX = -0.0002 ! ! D32 D(5,3,9,10) -67.6297 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 171.9457 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 52.9813 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) 179.3994 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.4665 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.4613 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.2777 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.8564 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.7842 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.406 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.5401 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.5321 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.2555 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -63.0037 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.2271 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.6621 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.403 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.3662 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.7117 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.0291 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.2599 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.6959 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.8196 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.7612 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 6.7233 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.6266 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 126.8579 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.5086 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.6147 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0307 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.846 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.612 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5371 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0813 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9322 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0929 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9888 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7854 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1105 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0431 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9218 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9389 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0261 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0667 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9281 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9684 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0369 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1311 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9836 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8636 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00705258 RMS(Int)= 0.00512612 Iteration 2 RMS(Cart)= 0.00014100 RMS(Int)= 0.00512596 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00512596 Iteration 1 RMS(Cart)= 0.00421515 RMS(Int)= 0.00311285 Iteration 2 RMS(Cart)= 0.00253613 RMS(Int)= 0.00346421 Iteration 3 RMS(Cart)= 0.00153177 RMS(Int)= 0.00395727 Iteration 4 RMS(Cart)= 0.00092727 RMS(Int)= 0.00432605 Iteration 5 RMS(Cart)= 0.00056210 RMS(Int)= 0.00456915 Iteration 6 RMS(Cart)= 0.00034102 RMS(Int)= 0.00472271 Iteration 7 RMS(Cart)= 0.00020700 RMS(Int)= 0.00481794 Iteration 8 RMS(Cart)= 0.00012569 RMS(Int)= 0.00487646 Iteration 9 RMS(Cart)= 0.00007633 RMS(Int)= 0.00491225 Iteration 10 RMS(Cart)= 0.00004636 RMS(Int)= 0.00493407 Iteration 11 RMS(Cart)= 0.00002816 RMS(Int)= 0.00494736 Iteration 12 RMS(Cart)= 0.00001710 RMS(Int)= 0.00495545 Iteration 13 RMS(Cart)= 0.00001039 RMS(Int)= 0.00496036 Iteration 14 RMS(Cart)= 0.00000631 RMS(Int)= 0.00496335 Iteration 15 RMS(Cart)= 0.00000383 RMS(Int)= 0.00496516 Iteration 16 RMS(Cart)= 0.00000233 RMS(Int)= 0.00496627 Iteration 17 RMS(Cart)= 0.00000141 RMS(Int)= 0.00496694 Iteration 18 RMS(Cart)= 0.00000086 RMS(Int)= 0.00496734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036849 0.600266 0.002741 2 6 0 0.239179 -0.054638 1.137381 3 6 0 1.458636 0.122554 2.005373 4 1 0 2.250382 0.595413 1.404272 5 6 0 1.971679 -1.225764 2.556289 6 1 0 2.229651 -1.912683 1.740354 7 1 0 2.861828 -1.091861 3.179763 8 1 0 1.209414 -1.722857 3.169981 9 14 0 1.089452 1.391072 3.407256 10 6 0 -0.388074 0.803100 4.435609 11 1 0 -0.612275 1.504050 5.248313 12 1 0 -1.282605 0.732026 3.806002 13 1 0 -0.221301 -0.183349 4.883831 14 6 0 0.700817 3.078921 2.643669 15 1 0 0.440033 3.805706 3.422015 16 1 0 1.557314 3.483025 2.090789 17 1 0 -0.141778 3.009306 1.947026 18 6 0 2.623438 1.555360 4.510438 19 6 0 3.816517 2.103278 3.999836 20 6 0 4.961213 2.225515 4.787834 21 6 0 4.940969 1.801086 6.118204 22 6 0 3.772147 1.255552 6.649780 23 6 0 2.631386 1.134895 5.852694 24 1 0 1.732162 0.706746 6.289579 25 1 0 3.747509 0.923728 7.684949 26 1 0 5.830657 1.895944 6.735615 27 1 0 5.867804 2.652723 4.366088 28 1 0 3.857603 2.444996 2.966796 29 6 0 -1.272814 0.404267 -0.829450 30 1 0 -1.837603 1.340642 -0.938943 31 1 0 -1.023787 0.070411 -1.846369 32 1 0 -1.941336 -0.341181 -0.384591 33 1 0 0.685965 1.326300 -0.375748 34 1 0 -0.483461 -0.793919 1.494036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338843 0.000000 3 C 2.544645 1.507276 0.000000 4 H 2.682488 2.130431 1.100809 0.000000 5 C 3.726819 2.527131 1.544242 2.172902 0.000000 6 H 3.804108 2.788886 2.192462 2.530598 1.097341 7 H 4.621590 3.482160 2.196120 2.524505 1.094995 8 H 4.120859 2.802814 2.196353 3.094466 1.097619 9 Si 3.672145 2.822299 1.926321 2.448015 2.889688 10 C 4.451384 3.465179 3.127224 4.024126 3.635460 11 H 5.353873 4.478196 4.088259 4.878224 4.623385 12 H 4.004255 3.171152 3.335884 4.274221 3.998135 13 H 4.947031 3.776837 3.346833 4.338551 3.363516 14 C 3.696266 3.507307 3.117983 3.178847 4.489213 15 H 4.711019 4.490229 4.075542 4.201742 5.330207 16 H 3.900205 3.893781 3.363005 3.047942 4.749851 17 H 3.097535 3.191928 3.301222 3.441495 4.772181 18 C 5.320588 4.433316 3.112080 3.272450 3.460944 19 C 5.751890 5.064345 3.668890 3.385762 4.070598 20 C 7.107684 6.389249 4.942932 4.631881 5.082167 21 C 7.976185 7.096417 5.644421 5.560041 5.537666 22 C 7.689017 6.677200 5.310983 5.501537 5.114223 23 C 6.451919 5.419577 4.147536 4.497184 4.107823 24 H 6.531851 5.417919 4.332496 4.913977 4.210631 25 H 8.569849 7.492411 6.175630 6.464989 5.837554 26 H 9.024301 8.149209 6.680918 6.552325 6.488723 27 H 7.623405 7.031057 5.604952 5.107898 5.787730 28 H 5.230239 4.763184 3.474638 2.906131 4.147252 29 C 1.502853 2.522924 3.946695 4.175998 4.964571 30 H 2.162785 3.251300 4.584531 4.770497 5.771803 31 H 2.161944 3.242451 4.582691 4.643542 5.480537 32 H 2.159495 2.674538 4.181721 4.652714 4.974229 33 H 1.092172 2.096704 2.777726 2.479933 4.094256 34 H 2.089779 1.093594 2.207516 3.067931 2.709720 6 7 8 9 10 6 H 0.000000 7 H 1.773497 0.000000 8 H 1.766564 1.768820 0.000000 9 Si 3.872133 3.059089 3.125259 0.000000 10 C 4.635986 3.966093 3.245650 1.893754 0.000000 11 H 5.661835 4.804898 4.248640 2.509607 1.096396 12 H 4.857708 4.571112 3.555437 2.493992 1.096194 13 H 4.345021 3.637984 2.711884 2.525302 1.096266 14 C 5.298058 4.727873 4.857236 1.892864 3.094526 15 H 6.223399 5.468998 5.587529 2.500484 3.275481 16 H 5.448717 4.880287 5.327936 2.515600 4.057673 17 H 5.467391 5.230761 5.070966 2.503373 3.334824 18 C 4.455979 2.972424 3.813528 1.896606 3.104948 19 C 4.873535 3.434074 4.703717 2.880151 4.422550 20 C 5.820073 4.242440 5.681821 4.194380 5.546368 21 C 6.348929 4.618053 5.919012 4.727741 5.676778 22 C 6.043134 4.287196 5.248574 4.210603 4.734417 23 C 5.134244 3.486561 4.169617 2.902301 3.351919 24 H 5.272983 3.765912 3.988500 3.031364 2.818137 25 H 6.759240 5.014353 5.816466 5.057899 5.260781 26 H 7.240547 5.512260 6.867704 5.814800 6.719892 27 H 6.401060 4.946228 6.502075 5.034260 6.523952 28 H 4.810795 3.680528 4.942185 2.994565 4.783201 29 C 4.923354 5.950416 5.165419 4.950127 5.353754 30 H 5.857074 6.705629 5.962599 5.240194 5.592485 31 H 5.232791 6.458396 5.776397 5.814680 6.356431 32 H 4.937828 6.028144 4.946841 5.154074 5.191948 33 H 4.165557 4.819081 4.705693 3.805011 4.957464 34 H 2.945043 3.757845 2.556861 3.302824 3.348495 11 12 13 14 15 11 H 0.000000 12 H 1.767943 0.000000 13 H 1.770034 1.768048 0.000000 14 C 3.314905 3.285254 4.063376 0.000000 15 H 3.120951 3.544352 4.299631 1.096380 0.000000 16 H 4.312008 4.309883 4.940329 1.096615 1.767655 17 H 3.658642 3.153297 4.338686 1.095502 1.774359 18 C 3.319176 4.053551 3.354857 3.082618 3.319033 19 C 4.640255 5.283839 4.723779 3.535344 3.825282 20 C 5.638822 6.494595 5.715793 4.845277 4.980314 21 C 5.628806 6.724734 5.666629 5.628867 5.616615 22 C 4.609665 5.823373 4.597460 5.367184 5.293839 23 C 3.320073 4.435152 3.288508 4.219499 4.224151 24 H 2.686320 3.906100 2.566011 4.470296 4.415436 25 H 5.028090 6.354922 4.982302 6.272296 6.117009 26 H 6.623973 7.780477 6.661738 6.667736 6.609536 27 H 6.639970 7.425034 6.737103 5.463161 5.628618 28 H 5.105929 5.482725 5.217344 3.235981 3.706554 29 C 6.211685 4.647036 5.838883 4.807447 5.707766 30 H 6.309537 4.815905 6.232149 4.722319 5.502919 31 H 7.249770 5.696843 6.782623 5.673256 6.622014 32 H 6.074610 4.375702 5.544340 5.277161 6.112106 33 H 5.774693 4.659985 5.546651 3.491243 4.542130 34 H 4.403617 2.883110 3.454307 4.209876 5.072129 16 17 18 19 20 16 H 0.000000 17 H 1.769743 0.000000 18 C 3.272188 4.041220 0.000000 19 C 3.263765 4.550056 1.408676 0.000000 20 C 4.521272 5.892794 2.447702 1.395066 0.000000 21 C 5.522509 6.685270 2.831297 2.417270 1.396580 22 C 5.536381 6.364774 2.446672 2.782591 2.412789 23 C 4.562814 5.143743 1.406593 2.403203 2.784146 24 H 5.036679 5.260343 2.163299 3.396728 3.871520 25 H 6.530052 7.238781 3.426371 3.869905 3.400148 26 H 6.508048 7.735640 3.918375 3.403562 2.158333 27 H 4.944361 6.487996 3.427967 2.154950 1.087329 28 H 2.671371 4.165744 2.167359 1.088867 2.140632 29 C 5.100605 3.971686 6.709709 7.218721 8.586845 30 H 5.029368 3.740197 7.045760 7.546007 8.933245 31 H 5.814571 4.879026 7.477721 7.857430 9.191155 32 H 5.743920 4.461010 6.956676 7.638812 8.999283 33 H 3.390357 2.985455 5.261281 5.435971 6.763794 34 H 4.776309 3.845317 4.926521 5.758697 7.043476 21 22 23 24 25 21 C 0.000000 22 C 1.395108 0.000000 23 C 2.418363 1.396868 0.000000 24 H 3.394612 2.143005 1.087559 0.000000 25 H 2.156106 1.087331 2.155802 2.460846 0.000000 26 H 1.087078 2.157529 3.405008 4.290780 2.487155 27 H 2.157364 3.399871 3.871460 4.958849 4.301153 28 H 3.394065 3.871234 3.398291 4.310441 4.958563 29 C 9.425078 9.061744 7.773522 7.733173 9.897903 30 H 9.796140 9.437439 8.132682 8.086815 10.282938 31 H 10.099900 9.828026 8.588887 8.613584 10.692962 32 H 9.707821 9.201947 7.873520 7.690078 9.953916 33 H 7.778296 7.673824 6.528000 6.775320 8.631915 34 H 7.585606 6.992297 5.693899 5.491649 7.692777 26 27 28 29 30 26 H 0.000000 27 H 2.487721 0.000000 28 H 4.289336 2.458064 0.000000 29 C 10.484017 9.112497 6.700540 0.000000 30 H 10.863213 9.446597 6.993551 1.098988 0.000000 31 H 11.134021 9.631043 7.254872 1.098908 1.760456 32 H 10.775247 9.618476 7.254121 1.095680 1.773865 33 H 8.795671 7.148137 4.741663 2.211968 2.585689 34 H 8.635832 7.776026 5.612880 2.730809 3.508481 31 32 33 34 31 H 0.000000 32 H 1.774289 0.000000 33 H 2.581324 3.111797 0.000000 34 H 3.492467 2.420664 3.059244 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2447301 0.2988277 0.2962432 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.8130405353 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002774 0.001372 0.001899 Rot= 1.000000 -0.000197 -0.000221 -0.000143 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943520660 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000695629 -0.000981160 -0.000660389 2 6 0.000750035 -0.000831077 0.000021029 3 6 -0.001325460 0.001270470 0.000780134 4 1 0.000610394 -0.001388258 -0.000223939 5 6 0.000603068 0.000817094 -0.001708653 6 1 0.000055156 -0.000106572 0.000023909 7 1 -0.000022664 0.000086958 -0.000040570 8 1 -0.000108130 0.000339683 -0.000151988 9 14 -0.000580893 -0.000459071 0.001026164 10 6 -0.000016050 0.000231897 0.000207322 11 1 -0.000095182 -0.000051452 0.000050704 12 1 -0.000002055 0.000001566 -0.000006335 13 1 0.000018902 -0.000010651 -0.000008411 14 6 0.000026145 -0.000067138 -0.000105469 15 1 0.000040741 -0.000039391 0.000024394 16 1 -0.000007934 0.000045191 -0.000018333 17 1 0.000017670 -0.000000883 0.000000535 18 6 0.000001671 0.000072734 -0.000011577 19 6 0.000002104 -0.000014971 0.000037327 20 6 0.000009013 0.000001783 -0.000001566 21 6 0.000000287 0.000007142 0.000001609 22 6 -0.000005017 -0.000007090 -0.000004165 23 6 0.000013302 -0.000013463 0.000012700 24 1 -0.000004600 0.000001862 0.000005817 25 1 -0.000003497 -0.000000677 0.000003320 26 1 -0.000004973 0.000006793 0.000003833 27 1 -0.000002397 0.000007827 0.000007131 28 1 0.000010922 0.000023964 0.000000621 29 6 -0.000186666 0.000264413 0.000170061 30 1 -0.000054574 -0.000061587 -0.000034627 31 1 0.000081901 0.000014059 0.000064654 32 1 0.000015555 0.000016645 -0.000024605 33 1 -0.000062243 0.000070692 0.000089362 34 1 -0.000470156 0.000752668 0.000470001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708653 RMS 0.000402389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486041 RMS 0.000255990 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 69 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00079 0.00155 0.00201 0.00251 Eigenvalues --- 0.00307 0.01181 0.01272 0.01984 0.02022 Eigenvalues --- 0.02063 0.02143 0.02190 0.02427 0.02452 Eigenvalues --- 0.02517 0.02643 0.02707 0.02748 0.03094 Eigenvalues --- 0.03163 0.03523 0.03667 0.03924 0.04287 Eigenvalues --- 0.04730 0.04957 0.05066 0.05266 0.05395 Eigenvalues --- 0.06955 0.07081 0.08385 0.08621 0.11272 Eigenvalues --- 0.11456 0.11716 0.12096 0.12276 0.12684 Eigenvalues --- 0.13071 0.13268 0.13331 0.13664 0.14081 Eigenvalues --- 0.14455 0.14575 0.14886 0.15100 0.15794 Eigenvalues --- 0.15906 0.16018 0.16071 0.16363 0.16616 Eigenvalues --- 0.16708 0.17010 0.18135 0.18654 0.19115 Eigenvalues --- 0.19561 0.19797 0.21486 0.21876 0.22289 Eigenvalues --- 0.27778 0.30684 0.31649 0.32585 0.33399 Eigenvalues --- 0.33664 0.33708 0.33813 0.33889 0.33938 Eigenvalues --- 0.34001 0.34047 0.34131 0.34177 0.34338 Eigenvalues --- 0.34555 0.34639 0.35083 0.35136 0.35148 Eigenvalues --- 0.35285 0.35349 0.35647 0.36552 0.41474 Eigenvalues --- 0.41960 0.46410 0.47094 0.50855 0.67058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.97657853D-04 EMin= 6.29166643D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01993260 RMS(Int)= 0.00029848 Iteration 2 RMS(Cart)= 0.00039519 RMS(Int)= 0.00004138 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004138 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53005 -0.00010 0.00000 -0.00026 -0.00026 2.52979 R2 2.83998 0.00000 0.00000 -0.00003 -0.00003 2.83995 R3 2.06391 -0.00003 0.00000 -0.00007 -0.00007 2.06383 R4 2.84834 -0.00057 0.00000 -0.00213 -0.00213 2.84621 R5 2.06659 -0.00004 0.00000 0.00000 0.00000 2.06660 R6 2.08023 -0.00004 0.00000 -0.00006 -0.00006 2.08017 R7 2.91819 -0.00149 0.00000 -0.00046 -0.00046 2.91773 R8 3.64022 0.00080 0.00000 0.00033 0.00033 3.64055 R9 2.07367 0.00006 0.00000 -0.00018 -0.00018 2.07350 R10 2.06924 -0.00003 0.00000 0.00020 0.00020 2.06944 R11 2.07420 -0.00016 0.00000 0.00009 0.00009 2.07429 R12 3.57868 0.00015 0.00000 0.00035 0.00035 3.57903 R13 3.57699 -0.00003 0.00000 -0.00003 -0.00003 3.57696 R14 3.58407 0.00006 0.00000 -0.00029 -0.00029 3.58377 R15 2.07189 0.00003 0.00000 -0.00001 -0.00001 2.07188 R16 2.07151 0.00000 0.00000 -0.00002 -0.00002 2.07149 R17 2.07164 0.00001 0.00000 0.00001 0.00001 2.07165 R18 2.07186 -0.00002 0.00000 -0.00008 -0.00008 2.07177 R19 2.07230 0.00002 0.00000 0.00002 0.00002 2.07233 R20 2.07020 -0.00002 0.00000 0.00021 0.00021 2.07041 R21 2.66201 0.00002 0.00000 0.00007 0.00007 2.66208 R22 2.65808 0.00002 0.00000 0.00003 0.00003 2.65810 R23 2.63629 0.00000 0.00000 -0.00009 -0.00009 2.63621 R24 2.05766 0.00001 0.00000 0.00009 0.00009 2.05775 R25 2.63915 -0.00001 0.00000 0.00000 0.00000 2.63916 R26 2.05475 0.00000 0.00000 0.00001 0.00001 2.05477 R27 2.63637 0.00000 0.00000 -0.00006 -0.00006 2.63631 R28 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R29 2.63970 0.00000 0.00000 -0.00005 -0.00005 2.63965 R30 2.05476 0.00000 0.00000 -0.00002 -0.00002 2.05474 R31 2.05519 0.00000 0.00000 0.00003 0.00003 2.05522 R32 2.07679 -0.00002 0.00000 -0.00009 -0.00009 2.07669 R33 2.07663 -0.00005 0.00000 -0.00011 -0.00011 2.07652 R34 2.07054 -0.00003 0.00000 -0.00008 -0.00008 2.07046 A1 2.18346 0.00000 0.00000 0.00033 0.00032 2.18378 A2 2.07421 -0.00002 0.00000 -0.00045 -0.00045 2.07376 A3 2.02537 0.00002 0.00000 0.00020 0.00020 2.02557 A4 2.21097 -0.00008 0.00000 -0.00138 -0.00150 2.20947 A5 2.06103 -0.00001 0.00000 0.00034 0.00022 2.06125 A6 2.01117 0.00009 0.00000 0.00085 0.00073 2.01190 A7 1.89435 0.00014 0.00000 0.00002 -0.00041 1.89394 A8 1.95152 -0.00038 0.00000 -0.00857 -0.00864 1.94287 A9 1.91925 0.00032 0.00000 0.00961 0.00956 1.92882 A10 1.90807 -0.00093 0.00000 -0.02473 -0.02478 1.88329 A11 1.82592 0.00073 0.00000 0.02468 0.02466 1.85058 A12 1.95953 0.00018 0.00000 0.00066 0.00075 1.96028 A13 1.93842 0.00027 0.00000 0.00004 0.00004 1.93846 A14 1.94597 -0.00007 0.00000 -0.00031 -0.00031 1.94566 A15 1.94353 -0.00053 0.00000 -0.00056 -0.00056 1.94298 A16 1.88474 -0.00003 0.00000 0.00078 0.00078 1.88552 A17 1.87077 0.00013 0.00000 0.00014 0.00014 1.87091 A18 1.87715 0.00025 0.00000 -0.00004 -0.00004 1.87711 A19 1.91799 0.00029 0.00000 0.00190 0.00190 1.91989 A20 1.91024 -0.00020 0.00000 -0.00317 -0.00317 1.90708 A21 1.90216 -0.00004 0.00000 0.00027 0.00027 1.90244 A22 1.91316 -0.00002 0.00000 0.00015 0.00015 1.91332 A23 1.91992 -0.00010 0.00000 -0.00038 -0.00038 1.91954 A24 1.90018 0.00007 0.00000 0.00120 0.00120 1.90139 A25 1.94289 0.00017 0.00000 -0.00027 -0.00027 1.94262 A26 1.92295 -0.00003 0.00000 0.00110 0.00110 1.92405 A27 1.96352 -0.00006 0.00000 -0.00024 -0.00024 1.96328 A28 1.87583 -0.00006 0.00000 -0.00040 -0.00040 1.87543 A29 1.87897 -0.00005 0.00000 -0.00017 -0.00017 1.87880 A30 1.87615 0.00002 0.00000 -0.00005 -0.00005 1.87610 A31 1.93216 -0.00008 0.00000 0.00157 0.00157 1.93373 A32 1.95154 0.00007 0.00000 -0.00056 -0.00056 1.95098 A33 1.93669 0.00001 0.00000 -0.00075 -0.00075 1.93594 A34 1.87488 -0.00001 0.00000 0.00004 0.00004 1.87492 A35 1.88665 0.00004 0.00000 0.00048 0.00048 1.88713 A36 1.87920 -0.00003 0.00000 -0.00079 -0.00079 1.87841 A37 2.10351 0.00003 0.00000 -0.00020 -0.00020 2.10332 A38 2.13381 0.00000 0.00000 0.00021 0.00021 2.13401 A39 2.04584 -0.00003 0.00000 -0.00001 -0.00001 2.04583 A40 2.12268 0.00002 0.00000 -0.00015 -0.00015 2.12253 A41 2.09198 0.00001 0.00000 0.00012 0.00012 2.09210 A42 2.06852 -0.00003 0.00000 0.00003 0.00003 2.06855 A43 2.09387 0.00000 0.00000 0.00015 0.00015 2.09402 A44 2.09379 0.00000 0.00000 -0.00014 -0.00014 2.09365 A45 2.09552 0.00000 0.00000 -0.00001 -0.00001 2.09551 A46 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A47 2.09745 0.00000 0.00000 -0.00008 -0.00008 2.09737 A48 2.09831 0.00000 0.00000 0.00008 0.00008 2.09839 A49 2.09503 0.00001 0.00000 -0.00011 -0.00011 2.09491 A50 2.09563 0.00000 0.00000 0.00023 0.00023 2.09586 A51 2.09253 0.00000 0.00000 -0.00012 -0.00012 2.09242 A52 2.12154 0.00001 0.00000 0.00012 0.00012 2.12166 A53 2.09018 0.00000 0.00000 0.00005 0.00005 2.09024 A54 2.07146 -0.00001 0.00000 -0.00017 -0.00017 2.07129 A55 1.94626 0.00015 0.00000 0.00005 0.00005 1.94630 A56 1.94516 -0.00016 0.00000 -0.00031 -0.00031 1.94485 A57 1.94518 0.00001 0.00000 0.00011 0.00011 1.94529 A58 1.85784 0.00001 0.00000 0.00010 0.00010 1.85794 A59 1.88238 -0.00005 0.00000 0.00008 0.00008 1.88246 A60 1.88314 0.00004 0.00000 -0.00003 -0.00003 1.88311 D1 -3.13077 0.00022 0.00000 0.01724 0.01723 -3.11354 D2 0.00277 0.00010 0.00000 -0.01277 -0.01276 -0.01000 D3 0.02995 0.00006 0.00000 0.01220 0.01219 0.04215 D4 -3.11969 -0.00007 0.00000 -0.01781 -0.01780 -3.13750 D5 2.11843 -0.00007 0.00000 -0.00516 -0.00516 2.11328 D6 -2.09122 -0.00006 0.00000 -0.00520 -0.00520 -2.09642 D7 0.01371 -0.00012 0.00000 -0.00537 -0.00537 0.00834 D8 -1.04181 0.00009 0.00000 -0.00025 -0.00025 -1.04206 D9 1.03172 0.00009 0.00000 -0.00029 -0.00029 1.03143 D10 3.13665 0.00004 0.00000 -0.00046 -0.00046 3.13619 D11 -0.34907 -0.00029 0.00000 0.00000 0.00000 -0.34907 D12 -2.45524 0.00101 0.00000 0.03619 0.03619 -2.41906 D13 1.63872 0.00082 0.00000 0.03439 0.03440 1.67313 D14 2.80037 -0.00017 0.00000 0.02927 0.02927 2.82964 D15 0.69420 0.00114 0.00000 0.06545 0.06545 0.75965 D16 -1.49501 0.00095 0.00000 0.06365 0.06367 -1.43135 D17 1.03120 -0.00036 0.00000 -0.00706 -0.00699 1.02421 D18 3.13408 -0.00025 0.00000 -0.00625 -0.00618 3.12790 D19 -1.05237 -0.00035 0.00000 -0.00690 -0.00682 -1.05919 D20 -1.06697 0.00033 0.00000 0.01490 0.01481 -1.05216 D21 1.03592 0.00044 0.00000 0.01571 0.01562 1.05154 D22 3.13265 0.00034 0.00000 0.01506 0.01498 -3.13556 D23 -3.08516 -0.00009 0.00000 -0.00043 -0.00042 -3.08558 D24 -0.98227 0.00001 0.00000 0.00038 0.00039 -0.98188 D25 1.11446 -0.00008 0.00000 -0.00026 -0.00025 1.11421 D26 1.00849 -0.00028 0.00000 -0.00032 -0.00038 1.00812 D27 -1.09331 -0.00031 0.00000 0.00030 0.00025 -1.09306 D28 3.11355 -0.00026 0.00000 0.00055 0.00049 3.11404 D29 3.03972 0.00042 0.00000 0.01743 0.01749 3.05720 D30 0.93791 0.00040 0.00000 0.01805 0.01811 0.95602 D31 -1.13841 0.00045 0.00000 0.01829 0.01835 -1.12005 D32 -1.17615 -0.00015 0.00000 0.00312 0.00312 -1.17303 D33 3.00523 -0.00018 0.00000 0.00374 0.00374 3.00897 D34 0.92891 -0.00013 0.00000 0.00399 0.00398 0.93290 D35 3.13115 0.00005 0.00000 -0.00206 -0.00206 3.12909 D36 -1.07273 0.00006 0.00000 -0.00200 -0.00200 -1.07474 D37 1.02040 0.00003 0.00000 -0.00147 -0.00147 1.01893 D38 -1.05200 -0.00003 0.00000 -0.00468 -0.00468 -1.05669 D39 1.02730 -0.00001 0.00000 -0.00463 -0.00463 1.02267 D40 3.12043 -0.00005 0.00000 -0.00410 -0.00410 3.11633 D41 1.03684 -0.00002 0.00000 -0.00335 -0.00335 1.03350 D42 3.11615 0.00000 0.00000 -0.00329 -0.00329 3.11286 D43 -1.07391 -0.00004 0.00000 -0.00276 -0.00276 -1.07667 D44 3.09407 0.00012 0.00000 0.00078 0.00078 3.09485 D45 -1.09925 0.00011 0.00000 0.00153 0.00153 -1.09773 D46 0.99918 0.00012 0.00000 -0.00037 -0.00037 0.99881 D47 0.98932 -0.00009 0.00000 0.00032 0.00032 0.98965 D48 3.07919 -0.00011 0.00000 0.00107 0.00107 3.08026 D49 -1.10556 -0.00009 0.00000 -0.00083 -0.00083 -1.10639 D50 -1.11157 0.00000 0.00000 -0.00004 -0.00004 -1.11161 D51 0.97829 -0.00002 0.00000 0.00071 0.00071 0.97900 D52 3.07673 0.00000 0.00000 -0.00119 -0.00119 3.07554 D53 1.14669 -0.00016 0.00000 -0.00101 -0.00101 1.14567 D54 -1.98645 -0.00015 0.00000 -0.00068 -0.00068 -1.98713 D55 -3.03263 0.00010 0.00000 0.00125 0.00125 -3.03137 D56 0.11742 0.00011 0.00000 0.00159 0.00159 0.11900 D57 -0.93590 0.00006 0.00000 0.00195 0.00195 -0.93395 D58 2.21414 0.00007 0.00000 0.00229 0.00229 2.21643 D59 -3.13302 0.00001 0.00000 0.00038 0.00038 -3.13264 D60 0.01074 0.00001 0.00000 0.00057 0.00057 0.01131 D61 0.00054 0.00000 0.00000 0.00006 0.00006 0.00060 D62 -3.13889 0.00000 0.00000 0.00025 0.00025 -3.13864 D63 3.13483 -0.00001 0.00000 -0.00030 -0.00030 3.13452 D64 -0.00936 -0.00001 0.00000 -0.00012 -0.00012 -0.00948 D65 0.00142 0.00000 0.00000 0.00002 0.00002 0.00144 D66 3.14042 0.00000 0.00000 0.00020 0.00020 3.14062 D67 -0.00163 0.00000 0.00000 -0.00009 -0.00009 -0.00172 D68 -3.14140 0.00000 0.00000 -0.00004 -0.00004 -3.14144 D69 3.13783 0.00000 0.00000 -0.00028 -0.00028 3.13755 D70 -0.00194 0.00000 0.00000 -0.00023 -0.00023 -0.00217 D71 0.00076 0.00000 0.00000 0.00004 0.00004 0.00079 D72 -3.14023 0.00000 0.00000 -0.00004 -0.00004 -3.14027 D73 3.14052 0.00000 0.00000 -0.00001 -0.00001 3.14051 D74 -0.00046 0.00000 0.00000 -0.00009 -0.00009 -0.00055 D75 0.00117 0.00000 0.00000 0.00004 0.00004 0.00121 D76 -3.14033 0.00000 0.00000 0.00002 0.00002 -3.14031 D77 -3.14104 0.00000 0.00000 0.00012 0.00012 -3.14092 D78 0.00065 0.00000 0.00000 0.00010 0.00010 0.00075 D79 -0.00229 0.00000 0.00000 -0.00007 -0.00007 -0.00236 D80 -3.14132 0.00000 0.00000 -0.00025 -0.00025 -3.14157 D81 3.13920 0.00000 0.00000 -0.00005 -0.00005 3.13915 D82 0.00018 0.00000 0.00000 -0.00023 -0.00023 -0.00005 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.091298 0.001800 NO RMS Displacement 0.019946 0.001200 NO Predicted change in Energy=-1.512444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021086 0.580042 -0.017241 2 6 0 0.236504 -0.049828 1.135601 3 6 0 1.450759 0.134263 2.007488 4 1 0 2.252538 0.581619 1.400254 5 6 0 1.963393 -1.217853 2.548707 6 1 0 2.218959 -1.899827 1.728007 7 1 0 2.854544 -1.088417 3.171874 8 1 0 1.201367 -1.717655 3.160578 9 14 0 1.084648 1.395096 3.417325 10 6 0 -0.388340 0.802580 4.449915 11 1 0 -0.607593 1.499323 5.267564 12 1 0 -1.286714 0.735378 3.825394 13 1 0 -0.219707 -0.186266 4.892127 14 6 0 0.690717 3.083767 2.658325 15 1 0 0.431648 3.809940 3.437752 16 1 0 1.544619 3.489266 2.102434 17 1 0 -0.153824 3.013191 1.963966 18 6 0 2.622371 1.557308 4.515332 19 6 0 3.812559 2.109283 4.002261 20 6 0 4.960132 2.229740 4.786256 21 6 0 4.945922 1.799582 6.114865 22 6 0 3.780112 1.250018 6.648818 23 6 0 2.636419 1.131076 5.855733 24 1 0 1.739710 0.699464 6.294414 25 1 0 3.759931 0.913675 7.682612 26 1 0 5.838027 1.893106 6.728975 27 1 0 5.864373 2.660132 4.362690 28 1 0 3.848988 2.455778 2.970590 29 6 0 -1.261924 0.395564 -0.844769 30 1 0 -1.802839 1.343002 -0.976826 31 1 0 -1.021509 0.031284 -1.853217 32 1 0 -1.948927 -0.321930 -0.382542 33 1 0 0.719971 1.277987 -0.412797 34 1 0 -0.511874 -0.749061 1.518945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338707 0.000000 3 C 2.542553 1.506151 0.000000 4 H 2.679303 2.129121 1.100777 0.000000 5 C 3.708730 2.518590 1.543998 2.154217 0.000000 6 H 3.770072 2.775530 2.192205 2.503223 1.097247 7 H 4.606893 3.475515 2.195758 2.508001 1.095098 8 H 4.107596 2.795200 2.195772 3.080644 1.097667 9 Si 3.699082 2.830798 1.926494 2.468662 2.890362 10 C 4.487748 3.478751 3.129598 4.040235 3.636948 11 H 5.396131 4.492826 4.090024 4.896797 4.624413 12 H 4.048677 3.189314 3.340640 4.293163 4.001029 13 H 4.972784 3.786586 3.348782 4.346818 3.364776 14 C 3.732821 3.513461 3.114615 3.206676 4.487277 15 H 4.751230 4.498420 4.073676 4.229550 5.330604 16 H 3.925307 3.895011 3.357658 3.073860 4.746736 17 H 3.140544 3.196972 3.296180 3.467116 4.767207 18 C 5.337334 4.438223 3.112397 3.285188 3.464590 19 C 5.761234 5.066326 3.668504 3.396743 4.074563 20 C 7.113904 6.390334 4.942497 4.638144 5.086548 21 C 7.985060 7.098732 5.644466 5.564648 5.542371 22 C 7.702878 6.681490 5.311567 5.507056 5.118766 23 C 6.469761 5.425290 4.148303 4.505615 4.111794 24 H 6.553752 5.425349 4.333668 4.922366 4.213841 25 H 8.584588 7.497081 6.176309 6.469198 5.841912 26 H 9.031322 8.150943 6.680875 6.555227 6.493496 27 H 7.625562 7.030710 5.604193 5.112885 5.791972 28 H 5.236696 4.763956 3.473974 2.920116 4.150784 29 C 1.502835 2.523000 3.944908 4.174469 4.951915 30 H 2.162765 3.249807 4.577453 4.761964 5.759502 31 H 2.161664 3.243796 4.585603 4.648368 5.463234 32 H 2.159529 2.674866 4.180696 4.652641 4.970025 33 H 1.092134 2.096275 2.774875 2.474034 4.067656 34 H 2.089798 1.093595 2.207004 3.070305 2.721603 6 7 8 9 10 6 H 0.000000 7 H 1.774009 0.000000 8 H 1.766619 1.768916 0.000000 9 Si 3.872593 3.059512 3.125502 0.000000 10 C 4.637865 3.965546 3.246712 1.893940 0.000000 11 H 5.663222 4.803614 4.249785 2.509567 1.096391 12 H 4.861386 4.572016 3.556669 2.495016 1.096183 13 H 4.346842 3.636505 2.713460 2.525290 1.096268 14 C 5.295018 4.727896 4.854552 1.892848 3.094831 15 H 6.222471 5.471290 5.587808 2.501659 3.277357 16 H 5.444010 4.880039 5.324427 2.515166 4.057744 17 H 5.461091 5.228050 5.064517 2.502857 3.334928 18 C 4.459115 2.976347 3.818376 1.896451 3.104557 19 C 4.876962 3.439858 4.708738 2.879881 4.422151 20 C 5.824109 4.248517 5.687976 4.194041 5.545815 21 C 6.353462 4.623375 5.926252 4.727554 5.676303 22 C 6.047571 4.291165 5.255933 4.210596 4.734064 23 C 5.137973 3.489531 4.175943 2.902333 3.351627 24 H 5.276180 3.766913 3.994146 3.031609 2.818050 25 H 6.763706 5.017455 5.823997 5.057823 5.260306 26 H 7.245252 5.517573 6.875294 5.814607 6.719450 27 H 6.404984 4.952649 6.507974 5.033866 6.523383 28 H 4.813761 3.686563 4.946062 2.994360 4.782929 29 C 4.899442 5.939775 5.155221 4.966982 5.381681 30 H 5.831545 6.694380 5.959110 5.258218 5.634038 31 H 5.201441 6.444305 5.756571 5.837337 6.381636 32 H 4.931069 6.024509 4.942277 5.156524 5.201211 33 H 4.114426 4.796471 4.687710 3.849226 5.010023 34 H 2.970760 3.765649 2.562875 3.278741 3.318650 11 12 13 14 15 11 H 0.000000 12 H 1.767674 0.000000 13 H 1.769921 1.768007 0.000000 14 C 3.317258 3.284389 4.063479 0.000000 15 H 3.125249 3.543440 4.302224 1.096335 0.000000 16 H 4.313924 4.309169 4.940119 1.096628 1.767657 17 H 3.662166 3.152267 4.337625 1.095611 1.774720 18 C 3.316909 4.053705 3.355508 3.083803 3.321867 19 C 4.637972 5.284078 4.724466 3.535771 3.826416 20 C 5.636021 6.494571 5.716558 4.846170 4.982235 21 C 5.625798 6.724578 5.667663 5.630592 5.620244 22 C 4.606731 5.823169 4.598633 5.369454 5.298712 23 C 3.317403 4.435068 3.289587 4.221633 4.228944 24 H 2.684032 3.905969 2.567147 4.472855 4.421154 25 H 5.025008 6.354411 4.983392 6.274778 6.122471 26 H 6.620937 7.780299 6.662878 6.669533 6.613269 27 H 6.637215 7.425053 6.737828 5.463611 5.629571 28 H 5.104117 5.483237 5.217948 3.235205 3.705429 29 C 6.245562 4.682575 5.859754 4.828137 5.732899 30 H 6.359674 4.867947 6.268140 4.739452 5.528762 31 H 7.282307 5.728238 6.796314 5.709937 6.662151 32 H 6.086036 4.388981 5.552543 5.273838 6.110166 33 H 5.837629 4.720537 5.582943 3.562792 4.617428 34 H 4.372247 2.850201 3.432267 4.175522 5.035528 16 17 18 19 20 16 H 0.000000 17 H 1.769330 0.000000 18 C 3.273544 4.041822 0.000000 19 C 3.264544 4.550152 1.408711 0.000000 20 C 4.522724 5.893357 2.447589 1.395021 0.000000 21 C 5.524807 6.686570 2.831270 2.417338 1.396581 22 C 5.539067 6.366511 2.446743 2.782742 2.412766 23 C 4.565123 5.145257 1.406608 2.403238 2.783970 24 H 5.039222 5.262279 2.163358 3.396801 3.871357 25 H 6.532967 7.240742 3.426363 3.870043 3.400204 26 H 6.510450 7.737065 3.918344 3.403560 2.158281 27 H 4.945350 6.488237 3.427842 2.154828 1.087335 28 H 2.670563 4.164913 2.167502 1.088913 2.140650 29 C 5.112111 3.996104 6.720720 7.223636 8.589915 30 H 5.029291 3.762585 7.056360 7.543951 8.929569 31 H 5.847207 4.920929 7.494334 7.872288 9.203035 32 H 5.736304 4.455505 6.958266 7.637540 8.997922 33 H 3.449085 3.069764 5.289953 5.454163 6.776058 34 H 4.746898 3.805363 4.911331 5.747844 7.035015 21 22 23 24 25 21 C 0.000000 22 C 1.395077 0.000000 23 C 2.418233 1.396840 0.000000 24 H 3.394450 2.142884 1.087574 0.000000 25 H 2.156208 1.087319 2.155696 2.460543 0.000000 26 H 1.087074 2.157545 3.404928 4.290667 2.487407 27 H 2.157364 3.399846 3.871289 4.958692 4.301241 28 H 3.394161 3.871430 3.398413 4.310626 4.958747 29 C 9.431072 9.072269 7.786834 7.750490 9.909778 30 H 9.800323 9.451372 8.150816 8.113860 10.301194 31 H 10.110759 9.839994 8.603366 8.628713 10.703870 32 H 9.708556 9.205049 7.877354 7.696170 9.958137 33 H 7.793658 7.696210 6.556587 6.808909 8.655041 34 H 7.576649 6.980907 5.679296 5.474757 7.681394 26 27 28 29 30 26 H 0.000000 27 H 2.487635 0.000000 28 H 4.289328 2.457943 0.000000 29 C 10.488734 9.112080 6.702452 0.000000 30 H 10.865764 9.435645 6.983087 1.098939 0.000000 31 H 11.143323 9.641769 7.271109 1.098848 1.760438 32 H 10.775746 9.615486 7.250859 1.095639 1.773841 33 H 8.807825 7.154053 4.756600 2.212052 2.585909 34 H 8.628251 7.769557 5.603158 2.731279 3.503168 31 32 33 34 31 H 0.000000 32 H 1.774189 0.000000 33 H 2.581052 3.111858 0.000000 34 H 3.498591 2.421407 3.059083 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2411947 0.2984874 0.2955002 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.3197107955 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001831 0.001861 0.000052 Rot= 1.000000 -0.000307 0.000021 -0.000452 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943675807 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591210 -0.000933501 -0.000659813 2 6 -0.001010514 0.001750937 0.001101070 3 6 0.000829832 -0.001926954 -0.000714329 4 1 -0.000414998 0.001170557 0.000287593 5 6 0.000039849 -0.000017020 0.000101110 6 1 0.000023047 0.000014694 -0.000014427 7 1 0.000015091 -0.000021298 -0.000009922 8 1 0.000028005 -0.000001097 -0.000028494 9 14 -0.000064715 0.000021673 -0.000013341 10 6 0.000046997 -0.000030598 0.000018913 11 1 -0.000009732 0.000003817 -0.000003015 12 1 -0.000020879 0.000001459 -0.000019816 13 1 -0.000009157 -0.000010727 -0.000005034 14 6 -0.000028769 0.000005797 -0.000022405 15 1 -0.000012787 -0.000000480 0.000015072 16 1 -0.000001229 -0.000003471 0.000006815 17 1 0.000006161 0.000006406 0.000036446 18 6 0.000038301 -0.000009611 -0.000037177 19 6 -0.000043121 0.000004885 0.000004660 20 6 0.000038140 0.000031452 -0.000006713 21 6 0.000018604 0.000004198 0.000002913 22 6 -0.000012405 0.000004918 -0.000011477 23 6 -0.000051590 -0.000026383 -0.000008314 24 1 -0.000004522 0.000006082 0.000000554 25 1 0.000013930 0.000000504 0.000006481 26 1 -0.000006482 0.000005123 0.000011118 27 1 -0.000002480 0.000005916 0.000016834 28 1 -0.000006590 -0.000017490 0.000040124 29 6 0.000007305 -0.000017227 -0.000035925 30 1 0.000005593 -0.000009590 0.000006791 31 1 0.000004276 0.000000391 0.000001477 32 1 -0.000002029 0.000002227 -0.000000854 33 1 0.000033286 -0.000039463 -0.000010847 34 1 -0.000037626 0.000023875 -0.000056067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926954 RMS 0.000364408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048894 RMS 0.000128481 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 69 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.55D-04 DEPred=-1.51D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 7.8780D-01 3.8030D-01 Trust test= 1.03D+00 RLast= 1.27D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00079 0.00155 0.00200 0.00251 Eigenvalues --- 0.00307 0.01180 0.01260 0.01993 0.02024 Eigenvalues --- 0.02064 0.02143 0.02190 0.02423 0.02447 Eigenvalues --- 0.02516 0.02643 0.02709 0.02749 0.03095 Eigenvalues --- 0.03159 0.03524 0.03607 0.03923 0.04286 Eigenvalues --- 0.04726 0.04952 0.05063 0.05272 0.05397 Eigenvalues --- 0.06956 0.07081 0.08389 0.08625 0.11278 Eigenvalues --- 0.11457 0.11714 0.12102 0.12279 0.12685 Eigenvalues --- 0.13074 0.13268 0.13344 0.13661 0.14084 Eigenvalues --- 0.14441 0.14570 0.14886 0.15102 0.15794 Eigenvalues --- 0.15908 0.16019 0.16070 0.16385 0.16619 Eigenvalues --- 0.16691 0.17015 0.18170 0.18655 0.19133 Eigenvalues --- 0.19571 0.19805 0.21482 0.21882 0.22290 Eigenvalues --- 0.27833 0.30735 0.31656 0.32595 0.33401 Eigenvalues --- 0.33664 0.33708 0.33813 0.33887 0.33938 Eigenvalues --- 0.34001 0.34048 0.34133 0.34176 0.34338 Eigenvalues --- 0.34555 0.34639 0.35082 0.35136 0.35148 Eigenvalues --- 0.35285 0.35349 0.35648 0.36556 0.41475 Eigenvalues --- 0.41960 0.46410 0.47096 0.50855 0.67058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.22207974D-06 EMin= 6.29206955D-04 Quartic linear search produced a step of 0.04257. Iteration 1 RMS(Cart)= 0.00949640 RMS(Int)= 0.00001586 Iteration 2 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52979 0.00000 -0.00001 0.00000 -0.00001 2.52978 R2 2.83995 0.00002 0.00000 0.00004 0.00004 2.83998 R3 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R4 2.84621 0.00005 -0.00009 0.00021 0.00012 2.84633 R5 2.06660 -0.00001 0.00000 -0.00001 -0.00001 2.06658 R6 2.08017 0.00001 0.00000 0.00002 0.00002 2.08019 R7 2.91773 0.00007 -0.00002 0.00054 0.00052 2.91826 R8 3.64055 0.00001 0.00001 -0.00034 -0.00033 3.64022 R9 2.07350 0.00001 -0.00001 0.00000 -0.00001 2.07349 R10 2.06944 0.00000 0.00001 0.00002 0.00002 2.06946 R11 2.07429 -0.00003 0.00000 -0.00011 -0.00011 2.07418 R12 3.57903 0.00000 0.00001 0.00002 0.00003 3.57906 R13 3.57696 0.00000 0.00000 -0.00002 -0.00002 3.57694 R14 3.58377 0.00001 -0.00001 0.00005 0.00004 3.58381 R15 2.07188 0.00001 0.00000 0.00002 0.00002 2.07190 R16 2.07149 0.00003 0.00000 0.00011 0.00011 2.07160 R17 2.07165 0.00000 0.00000 -0.00003 -0.00003 2.07162 R18 2.07177 0.00001 0.00000 0.00004 0.00004 2.07181 R19 2.07233 0.00000 0.00000 -0.00003 -0.00003 2.07230 R20 2.07041 -0.00003 0.00001 -0.00010 -0.00010 2.07031 R21 2.66208 -0.00001 0.00000 -0.00006 -0.00006 2.66202 R22 2.65810 0.00000 0.00000 0.00004 0.00004 2.65814 R23 2.63621 0.00003 0.00000 0.00007 0.00007 2.63628 R24 2.05775 -0.00004 0.00000 -0.00010 -0.00010 2.05765 R25 2.63916 -0.00001 0.00000 -0.00002 -0.00002 2.63913 R26 2.05477 0.00000 0.00000 -0.00001 -0.00001 2.05476 R27 2.63631 0.00002 0.00000 0.00004 0.00004 2.63636 R28 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63965 0.00003 0.00000 0.00004 0.00004 2.63968 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R31 2.05522 0.00000 0.00000 0.00001 0.00001 2.05523 R32 2.07669 -0.00001 0.00000 -0.00001 -0.00002 2.07667 R33 2.07652 -0.00001 0.00000 -0.00001 -0.00002 2.07650 R34 2.07046 0.00000 0.00000 0.00002 0.00001 2.07047 A1 2.18378 0.00000 0.00001 0.00006 0.00007 2.18385 A2 2.07376 -0.00002 -0.00002 -0.00008 -0.00010 2.07365 A3 2.02557 0.00002 0.00001 0.00001 0.00002 2.02559 A4 2.20947 -0.00001 -0.00006 -0.00034 -0.00041 2.20906 A5 2.06125 -0.00005 0.00001 -0.00033 -0.00032 2.06093 A6 2.01190 0.00008 0.00003 0.00068 0.00070 2.01260 A7 1.89394 -0.00005 -0.00002 -0.00048 -0.00052 1.89342 A8 1.94287 0.00018 -0.00037 0.00027 -0.00010 1.94277 A9 1.92882 -0.00009 0.00041 0.00097 0.00138 1.93019 A10 1.88329 0.00033 -0.00105 -0.00046 -0.00152 1.88177 A11 1.85058 -0.00030 0.00105 0.00067 0.00172 1.85230 A12 1.96028 -0.00008 0.00003 -0.00099 -0.00095 1.95933 A13 1.93846 -0.00003 0.00000 -0.00048 -0.00048 1.93798 A14 1.94566 0.00003 -0.00001 0.00019 0.00018 1.94584 A15 1.94298 0.00002 -0.00002 0.00028 0.00025 1.94323 A16 1.88552 -0.00001 0.00003 -0.00023 -0.00019 1.88533 A17 1.87091 0.00000 0.00001 0.00003 0.00003 1.87094 A18 1.87711 -0.00001 0.00000 0.00022 0.00021 1.87732 A19 1.91989 -0.00001 0.00008 -0.00054 -0.00045 1.91943 A20 1.90708 0.00007 -0.00013 0.00188 0.00175 1.90882 A21 1.90244 -0.00006 0.00001 -0.00095 -0.00094 1.90150 A22 1.91332 -0.00004 0.00001 -0.00061 -0.00060 1.91272 A23 1.91954 0.00003 -0.00002 0.00028 0.00026 1.91980 A24 1.90139 0.00000 0.00005 -0.00005 0.00000 1.90139 A25 1.94262 0.00000 -0.00001 -0.00003 -0.00004 1.94257 A26 1.92405 -0.00001 0.00005 -0.00026 -0.00021 1.92384 A27 1.96328 0.00002 -0.00001 0.00032 0.00031 1.96359 A28 1.87543 0.00000 -0.00002 -0.00011 -0.00012 1.87531 A29 1.87880 0.00000 -0.00001 0.00007 0.00006 1.87886 A30 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A31 1.93373 -0.00001 0.00007 -0.00065 -0.00059 1.93315 A32 1.95098 0.00000 -0.00002 0.00031 0.00029 1.95127 A33 1.93594 0.00001 -0.00003 0.00023 0.00020 1.93614 A34 1.87492 0.00001 0.00000 0.00009 0.00009 1.87501 A35 1.88713 -0.00001 0.00002 -0.00003 -0.00001 1.88712 A36 1.87841 0.00001 -0.00003 0.00005 0.00002 1.87843 A37 2.10332 0.00000 -0.00001 0.00000 -0.00001 2.10331 A38 2.13401 0.00000 0.00001 0.00001 0.00001 2.13403 A39 2.04583 0.00000 0.00000 -0.00001 -0.00001 2.04582 A40 2.12253 0.00003 -0.00001 0.00012 0.00012 2.12264 A41 2.09210 -0.00002 0.00001 -0.00006 -0.00006 2.09204 A42 2.06855 -0.00001 0.00000 -0.00006 -0.00006 2.06850 A43 2.09402 -0.00003 0.00001 -0.00010 -0.00009 2.09393 A44 2.09365 0.00002 -0.00001 0.00008 0.00007 2.09373 A45 2.09551 0.00000 0.00000 0.00002 0.00002 2.09553 A46 2.08742 -0.00001 0.00000 -0.00002 -0.00002 2.08740 A47 2.09737 0.00001 0.00000 0.00005 0.00004 2.09742 A48 2.09839 0.00000 0.00000 -0.00003 -0.00002 2.09837 A49 2.09491 0.00002 0.00000 0.00010 0.00010 2.09501 A50 2.09586 -0.00003 0.00001 -0.00016 -0.00015 2.09571 A51 2.09242 0.00001 0.00000 0.00005 0.00005 2.09246 A52 2.12166 -0.00002 0.00001 -0.00010 -0.00010 2.12156 A53 2.09024 0.00001 0.00000 0.00008 0.00009 2.09032 A54 2.07129 0.00001 -0.00001 0.00002 0.00001 2.07130 A55 1.94630 -0.00001 0.00000 -0.00015 -0.00014 1.94616 A56 1.94485 0.00001 -0.00001 0.00011 0.00009 1.94495 A57 1.94529 0.00000 0.00000 0.00003 0.00003 1.94532 A58 1.85794 0.00000 0.00000 0.00006 0.00006 1.85800 A59 1.88246 -0.00001 0.00000 -0.00009 -0.00009 1.88238 A60 1.88311 0.00000 0.00000 0.00004 0.00004 1.88316 D1 -3.11354 -0.00026 0.00073 -0.00045 0.00028 -3.11326 D2 -0.01000 0.00028 -0.00054 -0.00018 -0.00072 -0.01072 D3 0.04215 -0.00024 0.00052 0.00074 0.00126 0.04340 D4 -3.13750 0.00030 -0.00076 0.00102 0.00026 -3.13724 D5 2.11328 0.00001 -0.00022 0.00104 0.00082 2.11409 D6 -2.09642 0.00001 -0.00022 0.00109 0.00086 -2.09556 D7 0.00834 0.00002 -0.00023 0.00123 0.00101 0.00935 D8 -1.04206 -0.00001 -0.00001 -0.00012 -0.00013 -1.04220 D9 1.03143 -0.00001 -0.00001 -0.00008 -0.00009 1.03133 D10 3.13619 0.00000 -0.00002 0.00007 0.00005 3.13624 D11 -0.34907 0.00105 0.00000 0.00000 0.00000 -0.34907 D12 -2.41906 0.00057 0.00154 0.00071 0.00225 -2.41681 D13 1.67313 0.00061 0.00146 0.00107 0.00253 1.67566 D14 2.82964 0.00052 0.00125 -0.00025 0.00100 2.83064 D15 0.75965 0.00004 0.00279 0.00046 0.00324 0.76290 D16 -1.43135 0.00008 0.00271 0.00082 0.00353 -1.42782 D17 1.02421 0.00010 -0.00030 0.00141 0.00111 1.02532 D18 3.12790 0.00009 -0.00026 0.00092 0.00066 3.12856 D19 -1.05919 0.00011 -0.00029 0.00151 0.00122 -1.05797 D20 -1.05216 -0.00014 0.00063 0.00213 0.00275 -1.04940 D21 1.05154 -0.00016 0.00067 0.00164 0.00230 1.05384 D22 -3.13556 -0.00014 0.00064 0.00223 0.00287 -3.13269 D23 -3.08558 0.00006 -0.00002 0.00215 0.00213 -3.08345 D24 -0.98188 0.00004 0.00002 0.00166 0.00168 -0.98020 D25 1.11421 0.00007 -0.00001 0.00225 0.00224 1.11645 D26 1.00812 0.00014 -0.00002 0.00800 0.00798 1.01610 D27 -1.09306 0.00014 0.00001 0.00790 0.00791 -1.08516 D28 3.11404 0.00013 0.00002 0.00742 0.00744 3.12148 D29 3.05720 -0.00014 0.00074 0.00831 0.00906 3.06626 D30 0.95602 -0.00014 0.00077 0.00821 0.00899 0.96501 D31 -1.12005 -0.00015 0.00078 0.00773 0.00851 -1.11154 D32 -1.17303 0.00003 0.00013 0.00764 0.00777 -1.16526 D33 3.00897 0.00004 0.00016 0.00754 0.00770 3.01667 D34 0.93290 0.00003 0.00017 0.00706 0.00723 0.94012 D35 3.12909 -0.00003 -0.00009 -0.00022 -0.00031 3.12878 D36 -1.07474 -0.00005 -0.00009 -0.00055 -0.00063 -1.07537 D37 1.01893 -0.00004 -0.00006 -0.00051 -0.00058 1.01835 D38 -1.05669 0.00002 -0.00020 0.00138 0.00118 -1.05550 D39 1.02267 0.00001 -0.00020 0.00106 0.00086 1.02353 D40 3.11633 0.00002 -0.00017 0.00109 0.00092 3.11725 D41 1.03350 0.00003 -0.00014 0.00111 0.00097 1.03447 D42 3.11286 0.00002 -0.00014 0.00079 0.00065 3.11351 D43 -1.07667 0.00002 -0.00012 0.00082 0.00071 -1.07596 D44 3.09485 0.00001 0.00003 0.00530 0.00534 3.10018 D45 -1.09773 0.00001 0.00006 0.00518 0.00524 -1.09248 D46 0.99881 0.00003 -0.00002 0.00562 0.00560 1.00441 D47 0.98965 0.00000 0.00001 0.00517 0.00518 0.99483 D48 3.08026 0.00000 0.00005 0.00504 0.00509 3.08535 D49 -1.10639 0.00001 -0.00004 0.00548 0.00545 -1.10094 D50 -1.11161 -0.00002 0.00000 0.00523 0.00522 -1.10639 D51 0.97900 -0.00002 0.00003 0.00510 0.00513 0.98413 D52 3.07554 -0.00001 -0.00005 0.00554 0.00549 3.08103 D53 1.14567 0.00003 -0.00004 0.00335 0.00331 1.14898 D54 -1.98713 0.00003 -0.00003 0.00346 0.00343 -1.98370 D55 -3.03137 0.00000 0.00005 0.00227 0.00232 -3.02905 D56 0.11900 0.00000 0.00007 0.00238 0.00245 0.12145 D57 -0.93395 -0.00002 0.00008 0.00166 0.00175 -0.93221 D58 2.21643 -0.00002 0.00010 0.00178 0.00187 2.21830 D59 -3.13264 0.00000 0.00002 0.00017 0.00019 -3.13245 D60 0.01131 0.00000 0.00002 0.00006 0.00008 0.01139 D61 0.00060 0.00000 0.00000 0.00007 0.00007 0.00067 D62 -3.13864 0.00000 0.00001 -0.00005 -0.00004 -3.13867 D63 3.13452 0.00000 -0.00001 -0.00028 -0.00029 3.13423 D64 -0.00948 -0.00001 -0.00001 -0.00044 -0.00045 -0.00993 D65 0.00144 0.00000 0.00000 -0.00017 -0.00017 0.00127 D66 3.14062 0.00000 0.00001 -0.00033 -0.00032 3.14030 D67 -0.00172 0.00000 0.00000 0.00011 0.00010 -0.00162 D68 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D69 3.13755 0.00001 -0.00001 0.00022 0.00021 3.13776 D70 -0.00217 0.00000 -0.00001 0.00012 0.00011 -0.00207 D71 0.00079 0.00000 0.00000 -0.00018 -0.00017 0.00062 D72 -3.14027 0.00000 0.00000 -0.00008 -0.00008 -3.14035 D73 3.14051 0.00000 0.00000 -0.00007 -0.00007 3.14044 D74 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D75 0.00121 0.00000 0.00000 0.00007 0.00007 0.00128 D76 -3.14031 0.00000 0.00000 0.00005 0.00005 -3.14025 D77 -3.14092 0.00000 0.00001 -0.00002 -0.00002 -3.14094 D78 0.00075 0.00000 0.00000 -0.00004 -0.00003 0.00072 D79 -0.00236 0.00000 0.00000 0.00011 0.00010 -0.00226 D80 -3.14157 0.00000 -0.00001 0.00027 0.00026 -3.14131 D81 3.13915 0.00000 0.00000 0.00012 0.00012 3.13927 D82 -0.00005 0.00000 -0.00001 0.00028 0.00027 0.00022 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.032746 0.001800 NO RMS Displacement 0.009497 0.001200 NO Predicted change in Energy=-1.379964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013016 0.580140 -0.020530 2 6 0 0.235795 -0.048555 1.134873 3 6 0 1.447062 0.131598 2.011833 4 1 0 2.253426 0.573578 1.406717 5 6 0 1.952462 -1.222396 2.555943 6 1 0 2.209901 -1.904936 1.736303 7 1 0 2.841063 -1.096092 3.183402 8 1 0 1.185771 -1.719836 3.163797 9 14 0 1.081908 1.393696 3.420550 10 6 0 -0.388108 0.799605 4.456497 11 1 0 -0.606913 1.496720 5.273962 12 1 0 -1.287572 0.730749 3.833625 13 1 0 -0.217386 -0.188667 4.899148 14 6 0 0.683486 3.081981 2.663064 15 1 0 0.430522 3.808480 3.444219 16 1 0 1.533446 3.486849 2.100736 17 1 0 -0.166183 3.011609 1.975050 18 6 0 2.622175 1.557927 4.514723 19 6 0 3.809551 2.113785 3.999419 20 6 0 4.959094 2.235677 4.780365 21 6 0 4.949686 1.802900 6.108153 22 6 0 3.786674 1.249531 6.644330 23 6 0 2.640966 1.129298 5.854322 24 1 0 1.746493 0.694921 6.294849 25 1 0 3.770350 0.911210 7.677553 26 1 0 5.843268 1.897398 6.719967 27 1 0 5.861071 2.669097 4.355075 28 1 0 3.842240 2.462173 2.968316 29 6 0 -1.250933 0.400581 -0.853533 30 1 0 -1.785510 1.350861 -0.990791 31 1 0 -1.007918 0.031980 -1.859774 32 1 0 -1.944473 -0.311407 -0.392536 33 1 0 0.734098 1.272489 -0.414520 34 1 0 -0.518623 -0.742314 1.516306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338702 0.000000 3 C 2.542345 1.506214 0.000000 4 H 2.678402 2.128798 1.100788 0.000000 5 C 3.708160 2.518787 1.544275 2.153328 0.000000 6 H 3.768743 2.775781 2.192102 2.500710 1.097244 7 H 4.606593 3.475805 2.196141 2.507932 1.095111 8 H 4.106936 2.795025 2.196156 3.080091 1.097610 9 Si 3.701589 2.832016 1.926320 2.469933 2.889524 10 C 4.498070 3.484511 3.128971 4.041033 3.630271 11 H 5.405967 4.497787 4.089481 4.897888 4.618617 12 H 4.062227 3.195500 3.340079 4.295724 3.993128 13 H 4.983579 3.794044 3.348065 4.345457 3.356702 14 C 3.734434 3.512271 3.116393 3.214841 4.488813 15 H 4.756406 4.499747 4.074867 4.235444 5.330577 16 H 3.916666 3.887914 3.357540 3.080127 4.749713 17 H 3.149261 3.198764 3.301269 3.481595 4.770000 18 C 5.335618 4.438353 3.111231 3.280947 3.466342 19 C 5.755352 5.064886 3.668912 3.393503 4.081974 20 C 7.107129 6.388809 4.942296 4.633002 5.093737 21 C 7.980246 7.098040 5.642825 5.557388 5.545627 22 C 7.701045 6.681907 5.308822 5.499123 5.117585 23 C 6.469860 5.426360 4.145544 4.498911 4.108991 24 H 6.556909 5.427735 4.330267 4.915845 4.206892 25 H 8.583936 7.498059 6.172993 6.460529 5.838483 26 H 9.025826 8.150077 6.679162 6.547526 6.496968 27 H 7.616729 7.028447 5.604745 5.108730 5.801536 28 H 5.228600 4.761483 3.476107 2.920567 4.161414 29 C 1.502855 2.523062 3.944851 4.173630 4.951800 30 H 2.162673 3.249999 4.577322 4.760801 5.759637 31 H 2.161742 3.243643 4.585432 4.647543 5.462222 32 H 2.159576 2.675003 4.180879 4.652189 4.970868 33 H 1.092133 2.096207 2.774372 2.472597 4.066019 34 H 2.089590 1.093590 2.207529 3.070478 2.723524 6 7 8 9 10 6 H 0.000000 7 H 1.773892 0.000000 8 H 1.766591 1.769019 0.000000 9 Si 3.871696 3.057762 3.125826 0.000000 10 C 4.632888 3.954995 3.239715 1.893958 0.000000 11 H 5.658687 4.793918 4.244142 2.509555 1.096400 12 H 4.855709 4.561333 3.545626 2.494908 1.096242 13 H 4.340609 3.622335 2.706431 2.525527 1.096252 14 C 5.296996 4.730981 4.853913 1.892837 3.094180 15 H 6.223045 5.471157 5.586709 2.501209 3.278443 16 H 5.446260 4.887267 5.325462 2.515370 4.057494 17 H 5.465820 5.232290 5.062359 2.502968 3.331635 18 C 4.458812 2.977271 3.825178 1.896473 3.104875 19 C 4.881669 3.450676 4.720078 2.879870 4.422254 20 C 5.828298 4.258760 5.700644 4.194115 5.546149 21 C 6.353547 4.626513 5.936831 4.727618 5.676850 22 C 6.043643 4.286508 5.262694 4.210618 4.734750 23 C 5.133272 3.482271 4.180201 2.902381 3.352298 24 H 5.268239 3.753253 3.993612 3.031758 2.819046 25 H 6.757525 5.009015 5.828932 5.057924 5.261220 26 H 7.245414 5.521007 6.886436 5.814673 6.720007 27 H 6.411770 4.966882 6.522293 5.033923 6.523613 28 H 4.822243 3.702684 4.958249 2.994260 4.782746 29 C 4.898982 5.939807 5.154865 4.969528 5.394451 30 H 5.831000 6.694524 5.959723 5.261545 5.650625 31 H 5.199785 6.443666 5.754772 5.839817 6.392863 32 H 4.932556 6.025315 4.942632 5.158098 5.212460 33 H 4.110968 4.795260 4.686403 3.852716 5.020933 34 H 2.974042 3.767208 2.564125 3.278777 3.322540 11 12 13 14 15 11 H 0.000000 12 H 1.767648 0.000000 13 H 1.769957 1.768039 0.000000 14 C 3.315866 3.283835 4.063099 0.000000 15 H 3.125455 3.546254 4.302765 1.096356 0.000000 16 H 4.314060 4.307800 4.940236 1.096615 1.767720 17 H 3.656768 3.148673 4.335290 1.095561 1.774689 18 C 3.317710 4.053917 3.355813 3.083813 3.318782 19 C 4.637928 5.284027 4.725147 3.534902 3.820742 20 C 5.636500 6.494765 5.717298 4.845619 4.976641 21 C 5.627203 6.725056 5.668039 5.630733 5.616203 22 C 4.608971 5.823845 4.598540 5.370115 5.296478 23 C 3.319719 4.435704 3.289310 4.222420 4.227609 24 H 2.687678 3.906976 2.566229 4.474137 4.421778 25 H 5.027972 6.355386 4.983102 6.275833 6.121253 26 H 6.622410 7.780805 6.663226 6.669712 6.609128 27 H 6.637291 7.425106 6.738729 5.462670 5.623052 28 H 5.103241 5.482843 5.218776 3.233431 3.698493 29 C 6.257993 4.698915 5.874416 4.826835 5.736876 30 H 6.376323 4.889527 6.286537 4.737444 5.533535 31 H 7.293590 5.742933 6.808572 5.711341 6.668089 32 H 6.096523 4.402050 5.567748 5.268580 6.110218 33 H 5.848710 4.735754 5.592438 3.570482 4.627448 34 H 4.375048 2.851520 3.441059 4.169574 5.032639 16 17 18 19 20 16 H 0.000000 17 H 1.769291 0.000000 18 C 3.276187 4.042039 0.000000 19 C 3.266642 4.550893 1.408679 0.000000 20 C 4.525583 5.894093 2.447673 1.395057 0.000000 21 C 5.528632 6.686976 2.831314 2.417296 1.396570 22 C 5.543182 6.366489 2.446711 2.782627 2.412762 23 C 4.568813 5.145089 1.406628 2.403221 2.784094 24 H 5.042899 5.261753 2.163434 3.396819 3.871485 25 H 6.537472 7.240616 3.426375 3.869934 3.400151 26 H 6.514462 7.737520 3.918390 3.403559 2.158299 27 H 4.947635 6.489193 3.427919 2.154901 1.087330 28 H 2.670803 4.166044 2.167393 1.088860 2.140603 29 C 5.099561 3.999379 6.720014 7.217666 8.583287 30 H 5.013528 3.765172 7.055583 7.535845 8.920697 31 H 5.837833 4.928750 7.492683 7.865880 9.195268 32 H 5.721807 4.450866 6.959157 7.634109 8.994764 33 H 3.445121 3.089512 5.286184 5.445094 6.764994 34 H 4.736915 3.798236 4.913881 5.749456 7.037606 21 22 23 24 25 21 C 0.000000 22 C 1.395099 0.000000 23 C 2.418339 1.396859 0.000000 24 H 3.394543 2.142911 1.087579 0.000000 25 H 2.156145 1.087326 2.155747 2.460620 0.000000 26 H 1.087076 2.157553 3.405005 4.290716 2.487273 27 H 2.157360 3.399850 3.871408 4.958815 4.301179 28 H 3.394061 3.871262 3.398330 4.310586 4.958585 29 C 9.427580 9.072825 7.789302 7.756968 9.912288 30 H 9.796032 9.452756 8.154653 8.123168 10.305391 31 H 10.105299 9.838208 8.603821 8.632737 10.703528 32 H 9.708691 9.208695 7.881949 7.704352 9.963952 33 H 7.784458 7.690651 6.554008 6.809857 8.650491 34 H 7.580606 6.985675 5.683689 5.480042 7.687028 26 27 28 29 30 26 H 0.000000 27 H 2.487680 0.000000 28 H 4.289285 2.457965 0.000000 29 C 10.484563 9.102547 6.693064 0.000000 30 H 10.860606 9.422645 6.970016 1.098929 0.000000 31 H 11.136898 9.631290 7.262254 1.098838 1.760462 32 H 10.775687 9.609876 7.243902 1.095646 1.773784 33 H 8.797445 7.140406 4.745469 2.212082 2.585857 34 H 8.632487 7.771540 5.603052 2.731048 3.503130 31 32 33 34 31 H 0.000000 32 H 1.774214 0.000000 33 H 2.581132 3.111905 0.000000 34 H 3.498122 2.421241 3.058893 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2382671 0.2985569 0.2956136 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.2665881773 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000665 -0.000264 0.000233 Rot= 1.000000 -0.000056 -0.000116 -0.000184 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943677372 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000631165 -0.001005247 -0.000703674 2 6 -0.001079129 0.001867278 0.001149987 3 6 0.000914956 -0.002160185 -0.000814243 4 1 -0.000452216 0.001320270 0.000353710 5 6 0.000000742 0.000005061 0.000035982 6 1 0.000016624 -0.000001091 -0.000000194 7 1 0.000009236 -0.000003766 -0.000002947 8 1 0.000011702 0.000000401 -0.000010821 9 14 -0.000039590 0.000012267 -0.000008011 10 6 0.000022650 -0.000013531 0.000007548 11 1 -0.000007884 -0.000001739 -0.000004865 12 1 -0.000008594 -0.000005142 -0.000005134 13 1 -0.000002619 -0.000004578 -0.000007767 14 6 -0.000005012 -0.000009343 -0.000001069 15 1 -0.000007202 -0.000000217 0.000002665 16 1 -0.000003424 0.000001582 0.000003126 17 1 -0.000000859 0.000000810 0.000005490 18 6 0.000015683 -0.000009712 -0.000011926 19 6 -0.000007254 0.000002545 0.000007933 20 6 0.000003316 0.000010575 -0.000006646 21 6 -0.000002285 0.000005412 0.000005554 22 6 -0.000007670 -0.000001430 0.000001517 23 6 -0.000019510 -0.000003326 0.000001730 24 1 -0.000001343 -0.000001446 0.000000145 25 1 0.000003013 0.000000735 0.000004060 26 1 -0.000007881 0.000004493 0.000009759 27 1 -0.000004617 0.000007513 0.000010688 28 1 -0.000006784 0.000002443 0.000007871 29 6 0.000005883 0.000000516 -0.000002322 30 1 0.000002199 -0.000004645 -0.000002591 31 1 0.000008904 0.000000591 -0.000001331 32 1 0.000006138 -0.000004231 -0.000003818 33 1 0.000015862 -0.000010394 -0.000000463 34 1 -0.000004199 -0.000002470 -0.000019942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160185 RMS 0.000397601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001114559 RMS 0.000134228 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 69 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-06 DEPred=-1.38D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 7.8780D-01 9.3987D-02 Trust test= 1.13D+00 RLast= 3.13D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00063 0.00077 0.00152 0.00191 0.00251 Eigenvalues --- 0.00307 0.01181 0.01256 0.01999 0.02026 Eigenvalues --- 0.02063 0.02143 0.02190 0.02430 0.02500 Eigenvalues --- 0.02517 0.02642 0.02712 0.02749 0.03084 Eigenvalues --- 0.03187 0.03517 0.03667 0.03930 0.04293 Eigenvalues --- 0.04725 0.04849 0.05025 0.05270 0.05395 Eigenvalues --- 0.06957 0.07081 0.08394 0.08502 0.11265 Eigenvalues --- 0.11463 0.11692 0.12101 0.12228 0.12676 Eigenvalues --- 0.13037 0.13257 0.13340 0.13656 0.14085 Eigenvalues --- 0.14324 0.14562 0.14887 0.15094 0.15797 Eigenvalues --- 0.15908 0.16019 0.16067 0.16379 0.16609 Eigenvalues --- 0.16678 0.17017 0.18070 0.18656 0.19087 Eigenvalues --- 0.19558 0.19802 0.21486 0.21831 0.22289 Eigenvalues --- 0.27810 0.30655 0.31652 0.32588 0.33395 Eigenvalues --- 0.33664 0.33709 0.33810 0.33867 0.33931 Eigenvalues --- 0.34001 0.34047 0.34127 0.34174 0.34338 Eigenvalues --- 0.34555 0.34639 0.35082 0.35137 0.35148 Eigenvalues --- 0.35285 0.35346 0.35647 0.36547 0.41468 Eigenvalues --- 0.41958 0.46412 0.47094 0.50846 0.67058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.22449861D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14891 -0.14891 Iteration 1 RMS(Cart)= 0.00198224 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52978 0.00000 0.00000 0.00002 0.00002 2.52980 R2 2.83998 0.00000 0.00001 -0.00002 -0.00001 2.83997 R3 2.06383 0.00000 0.00000 0.00000 0.00000 2.06383 R4 2.84633 0.00001 0.00002 -0.00004 -0.00003 2.84631 R5 2.06658 0.00000 0.00000 0.00001 0.00001 2.06659 R6 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 R7 2.91826 0.00002 0.00008 -0.00001 0.00007 2.91833 R8 3.64022 -0.00001 -0.00005 0.00003 -0.00002 3.64020 R9 2.07349 0.00000 0.00000 0.00001 0.00001 2.07351 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.07418 -0.00001 -0.00002 -0.00002 -0.00004 2.07415 R12 3.57906 -0.00001 0.00001 -0.00004 -0.00003 3.57903 R13 3.57694 0.00000 0.00000 -0.00005 -0.00006 3.57689 R14 3.58381 0.00000 0.00001 0.00004 0.00004 3.58386 R15 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R16 2.07160 0.00001 0.00002 0.00002 0.00003 2.07163 R17 2.07162 0.00000 0.00000 -0.00002 -0.00002 2.07159 R18 2.07181 0.00000 0.00001 0.00001 0.00001 2.07182 R19 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R20 2.07031 -0.00001 -0.00001 -0.00001 -0.00002 2.07029 R21 2.66202 0.00000 -0.00001 0.00000 -0.00001 2.66200 R22 2.65814 0.00000 0.00001 0.00001 0.00001 2.65815 R23 2.63628 0.00000 0.00001 0.00000 0.00001 2.63628 R24 2.05765 0.00000 -0.00002 0.00000 -0.00001 2.05764 R25 2.63913 0.00000 0.00000 0.00001 0.00001 2.63914 R26 2.05476 0.00000 0.00000 0.00000 -0.00001 2.05475 R27 2.63636 0.00000 0.00001 0.00000 0.00001 2.63636 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63968 0.00001 0.00001 0.00000 0.00001 2.63969 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05523 0.00000 0.00000 0.00000 0.00000 2.05522 R32 2.07667 0.00000 0.00000 0.00000 0.00000 2.07668 R33 2.07650 0.00000 0.00000 -0.00001 -0.00001 2.07649 R34 2.07047 0.00000 0.00000 0.00000 0.00000 2.07048 A1 2.18385 0.00000 0.00001 -0.00002 -0.00001 2.18385 A2 2.07365 -0.00001 -0.00002 -0.00005 -0.00007 2.07358 A3 2.02559 0.00001 0.00000 0.00007 0.00008 2.02566 A4 2.20906 0.00001 -0.00006 0.00004 -0.00002 2.20904 A5 2.06093 0.00000 -0.00005 -0.00010 -0.00015 2.06078 A6 2.01260 0.00001 0.00010 0.00005 0.00016 2.01275 A7 1.89342 -0.00001 -0.00008 0.00009 0.00001 1.89343 A8 1.94277 0.00015 -0.00001 0.00019 0.00018 1.94295 A9 1.93019 -0.00013 0.00020 -0.00006 0.00014 1.93033 A10 1.88177 0.00039 -0.00023 0.00020 -0.00002 1.88175 A11 1.85230 -0.00038 0.00026 -0.00027 -0.00002 1.85228 A12 1.95933 -0.00002 -0.00014 -0.00015 -0.00029 1.95903 A13 1.93798 0.00001 -0.00007 0.00009 0.00002 1.93800 A14 1.94584 0.00001 0.00003 0.00002 0.00005 1.94588 A15 1.94323 0.00000 0.00004 -0.00003 0.00000 1.94323 A16 1.88533 -0.00001 -0.00003 -0.00009 -0.00012 1.88521 A17 1.87094 0.00000 0.00000 -0.00002 -0.00002 1.87093 A18 1.87732 0.00000 0.00003 0.00003 0.00006 1.87739 A19 1.91943 0.00001 -0.00007 0.00014 0.00007 1.91950 A20 1.90882 0.00001 0.00026 0.00008 0.00034 1.90917 A21 1.90150 -0.00002 -0.00014 -0.00033 -0.00047 1.90103 A22 1.91272 -0.00001 -0.00009 0.00008 -0.00001 1.91271 A23 1.91980 0.00001 0.00004 0.00000 0.00004 1.91984 A24 1.90139 0.00001 0.00000 0.00002 0.00002 1.90141 A25 1.94257 0.00000 -0.00001 -0.00004 -0.00004 1.94253 A26 1.92384 0.00000 -0.00003 0.00005 0.00001 1.92385 A27 1.96359 0.00000 0.00005 0.00002 0.00007 1.96365 A28 1.87531 0.00000 -0.00002 -0.00006 -0.00007 1.87524 A29 1.87886 0.00000 0.00001 0.00004 0.00005 1.87891 A30 1.87610 0.00000 0.00000 -0.00002 -0.00002 1.87608 A31 1.93315 0.00000 -0.00009 0.00001 -0.00008 1.93307 A32 1.95127 0.00000 0.00004 0.00000 0.00004 1.95131 A33 1.93614 0.00000 0.00003 0.00005 0.00008 1.93623 A34 1.87501 0.00000 0.00001 -0.00002 -0.00001 1.87500 A35 1.88712 0.00000 0.00000 -0.00002 -0.00002 1.88709 A36 1.87843 0.00000 0.00000 -0.00002 -0.00002 1.87841 A37 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A38 2.13403 0.00000 0.00000 0.00001 0.00001 2.13404 A39 2.04582 0.00000 0.00000 0.00001 0.00001 2.04583 A40 2.12264 0.00001 0.00002 0.00001 0.00003 2.12267 A41 2.09204 -0.00001 -0.00001 -0.00002 -0.00003 2.09201 A42 2.06850 0.00000 -0.00001 0.00001 0.00000 2.06850 A43 2.09393 -0.00001 -0.00001 -0.00002 -0.00003 2.09390 A44 2.09373 0.00001 0.00001 0.00003 0.00004 2.09376 A45 2.09553 0.00000 0.00000 0.00000 0.00000 2.09553 A46 2.08740 0.00000 0.00000 0.00001 0.00001 2.08742 A47 2.09742 0.00000 0.00001 0.00002 0.00003 2.09744 A48 2.09837 -0.00001 0.00000 -0.00004 -0.00004 2.09833 A49 2.09501 0.00000 0.00001 0.00000 0.00002 2.09503 A50 2.09571 -0.00001 -0.00002 -0.00004 -0.00006 2.09565 A51 2.09246 0.00001 0.00001 0.00004 0.00005 2.09251 A52 2.12156 -0.00001 -0.00001 -0.00002 -0.00003 2.12153 A53 2.09032 0.00000 0.00001 0.00001 0.00003 2.09035 A54 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 A55 1.94616 0.00000 -0.00002 0.00003 0.00001 1.94617 A56 1.94495 0.00000 0.00001 -0.00001 0.00001 1.94495 A57 1.94532 0.00000 0.00000 -0.00002 -0.00002 1.94530 A58 1.85800 0.00000 0.00001 0.00000 0.00001 1.85801 A59 1.88238 0.00000 -0.00001 -0.00001 -0.00002 1.88235 A60 1.88316 0.00000 0.00001 0.00001 0.00002 1.88317 D1 -3.11326 -0.00028 0.00004 0.00029 0.00033 -3.11293 D2 -0.01072 0.00029 -0.00011 0.00013 0.00003 -0.01069 D3 0.04340 -0.00027 0.00019 0.00036 0.00055 0.04395 D4 -3.13724 0.00029 0.00004 0.00021 0.00025 -3.13699 D5 2.11409 0.00000 0.00012 -0.00030 -0.00018 2.11392 D6 -2.09556 0.00000 0.00013 -0.00028 -0.00015 -2.09571 D7 0.00935 0.00000 0.00015 -0.00029 -0.00014 0.00921 D8 -1.04220 0.00000 -0.00002 -0.00037 -0.00039 -1.04259 D9 1.03133 0.00000 -0.00001 -0.00036 -0.00037 1.03096 D10 3.13624 0.00000 0.00001 -0.00037 -0.00036 3.13588 D11 -0.34907 0.00111 0.00000 0.00000 0.00000 -0.34907 D12 -2.41681 0.00056 0.00033 -0.00042 -0.00008 -2.41689 D13 1.67566 0.00057 0.00038 -0.00031 0.00007 1.67573 D14 2.83064 0.00056 0.00015 0.00015 0.00030 2.83094 D15 0.76290 0.00001 0.00048 -0.00027 0.00022 0.76311 D16 -1.42782 0.00002 0.00053 -0.00016 0.00037 -1.42746 D17 1.02532 0.00013 0.00017 0.00039 0.00055 1.02587 D18 3.12856 0.00013 0.00010 0.00035 0.00045 3.12901 D19 -1.05797 0.00013 0.00018 0.00038 0.00056 -1.05741 D20 -1.04940 -0.00018 0.00041 0.00004 0.00045 -1.04895 D21 1.05384 -0.00019 0.00034 0.00001 0.00035 1.05419 D22 -3.13269 -0.00018 0.00043 0.00003 0.00046 -3.13223 D23 -3.08345 0.00006 0.00032 0.00033 0.00065 -3.08279 D24 -0.98020 0.00005 0.00025 0.00030 0.00055 -0.97966 D25 1.11645 0.00006 0.00033 0.00032 0.00066 1.11711 D26 1.01610 0.00013 0.00119 0.00049 0.00168 1.01778 D27 -1.08516 0.00013 0.00118 0.00025 0.00143 -1.08373 D28 3.12148 0.00013 0.00111 0.00038 0.00148 3.12296 D29 3.06626 -0.00017 0.00135 0.00041 0.00176 3.06802 D30 0.96501 -0.00017 0.00134 0.00017 0.00151 0.96651 D31 -1.11154 -0.00018 0.00127 0.00029 0.00156 -1.10998 D32 -1.16526 0.00005 0.00116 0.00040 0.00156 -1.16370 D33 3.01667 0.00005 0.00115 0.00016 0.00131 3.01798 D34 0.94012 0.00005 0.00108 0.00029 0.00136 0.94149 D35 3.12878 -0.00001 -0.00005 -0.00022 -0.00027 3.12851 D36 -1.07537 -0.00001 -0.00009 -0.00028 -0.00038 -1.07575 D37 1.01835 -0.00001 -0.00009 -0.00026 -0.00035 1.01800 D38 -1.05550 0.00001 0.00018 0.00002 0.00019 -1.05531 D39 1.02353 0.00000 0.00013 -0.00005 0.00008 1.02362 D40 3.11725 0.00000 0.00014 -0.00003 0.00011 3.11736 D41 1.03447 0.00001 0.00014 0.00009 0.00024 1.03471 D42 3.11351 0.00001 0.00010 0.00003 0.00013 3.11363 D43 -1.07596 0.00001 0.00010 0.00005 0.00016 -1.07581 D44 3.10018 0.00001 0.00079 0.00034 0.00113 3.10132 D45 -1.09248 0.00001 0.00078 0.00032 0.00110 -1.09138 D46 1.00441 0.00001 0.00083 0.00033 0.00116 1.00557 D47 0.99483 0.00000 0.00077 0.00007 0.00084 0.99567 D48 3.08535 0.00000 0.00076 0.00004 0.00080 3.08615 D49 -1.10094 0.00000 0.00081 0.00005 0.00086 -1.10008 D50 -1.10639 -0.00001 0.00078 0.00000 0.00078 -1.10561 D51 0.98413 -0.00001 0.00076 -0.00002 0.00074 0.98488 D52 3.08103 -0.00001 0.00082 -0.00001 0.00081 3.08183 D53 1.14898 0.00000 0.00049 0.00077 0.00126 1.15024 D54 -1.98370 0.00000 0.00051 0.00085 0.00136 -1.98234 D55 -3.02905 0.00000 0.00035 0.00073 0.00108 -3.02797 D56 0.12145 0.00000 0.00036 0.00082 0.00118 0.12264 D57 -0.93221 0.00000 0.00026 0.00085 0.00111 -0.93110 D58 2.21830 0.00000 0.00028 0.00093 0.00121 2.21951 D59 -3.13245 0.00000 0.00003 0.00010 0.00013 -3.13232 D60 0.01139 0.00000 0.00001 0.00013 0.00014 0.01153 D61 0.00067 0.00000 0.00001 0.00002 0.00003 0.00070 D62 -3.13867 0.00000 -0.00001 0.00005 0.00004 -3.13863 D63 3.13423 0.00000 -0.00004 -0.00014 -0.00018 3.13405 D64 -0.00993 0.00000 -0.00007 -0.00009 -0.00016 -0.01009 D65 0.00127 0.00000 -0.00003 -0.00005 -0.00008 0.00119 D66 3.14030 0.00000 -0.00005 -0.00001 -0.00006 3.14024 D67 -0.00162 0.00000 0.00002 0.00000 0.00002 -0.00160 D68 -3.14144 0.00000 0.00000 0.00003 0.00003 -3.14141 D69 3.13776 0.00000 0.00003 -0.00002 0.00001 3.13776 D70 -0.00207 0.00000 0.00002 0.00001 0.00002 -0.00204 D71 0.00062 0.00000 -0.00003 0.00000 -0.00002 0.00060 D72 -3.14035 0.00000 -0.00001 0.00001 0.00000 -3.14035 D73 3.14044 0.00000 -0.00001 -0.00002 -0.00003 3.14041 D74 -0.00053 0.00000 0.00000 -0.00002 -0.00002 -0.00055 D75 0.00128 0.00000 0.00001 -0.00003 -0.00002 0.00126 D76 -3.14025 0.00000 0.00001 -0.00002 -0.00001 -3.14027 D77 -3.14094 0.00000 0.00000 -0.00004 -0.00004 -3.14098 D78 0.00072 0.00000 -0.00001 -0.00002 -0.00003 0.00068 D79 -0.00226 0.00000 0.00002 0.00006 0.00007 -0.00218 D80 -3.14131 0.00000 0.00004 0.00002 0.00006 -3.14126 D81 3.13927 0.00000 0.00002 0.00004 0.00006 3.13934 D82 0.00022 0.00000 0.00004 0.00000 0.00004 0.00026 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006061 0.001800 NO RMS Displacement 0.001983 0.001200 NO Predicted change in Energy=-7.082021D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011305 0.580137 -0.021026 2 6 0 0.235907 -0.048494 1.134766 3 6 0 1.446466 0.130938 2.012828 4 1 0 2.253749 0.572162 1.408384 5 6 0 1.950457 -1.223207 2.557975 6 1 0 2.208750 -1.906073 1.738865 7 1 0 2.838284 -1.097245 3.186598 8 1 0 1.182676 -1.720144 3.164831 9 14 0 1.081152 1.393515 3.421059 10 6 0 -0.388318 0.799393 4.457732 11 1 0 -0.606936 1.496727 5.275066 12 1 0 -1.288053 0.730248 3.835251 13 1 0 -0.217300 -0.188734 4.900565 14 6 0 0.682176 3.081615 2.663527 15 1 0 0.430303 3.808359 3.444817 16 1 0 1.531537 3.486184 2.100079 17 1 0 -0.168328 3.011296 1.976559 18 6 0 2.621962 1.558043 4.514464 19 6 0 3.808604 2.115164 3.998857 20 6 0 4.958604 2.237191 4.779118 21 6 0 4.950372 1.803239 6.106534 22 6 0 3.788094 1.248608 6.643012 23 6 0 2.641911 1.128301 5.853696 24 1 0 1.748024 0.692976 6.294472 25 1 0 3.772768 0.909379 7.675955 26 1 0 5.844277 1.897806 6.717867 27 1 0 5.859993 2.671624 4.353623 28 1 0 3.840338 2.464462 2.968038 29 6 0 -1.248734 0.401639 -0.854968 30 1 0 -1.782303 1.352405 -0.992789 31 1 0 -1.005294 0.032639 -1.860955 32 1 0 -1.943317 -0.309596 -0.394377 33 1 0 0.736996 1.271410 -0.414654 34 1 0 -0.519636 -0.741338 1.515646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338711 0.000000 3 C 2.542330 1.506201 0.000000 4 H 2.678385 2.128794 1.100789 0.000000 5 C 3.708343 2.518959 1.544313 2.153345 0.000000 6 H 3.769230 2.776264 2.192155 2.500578 1.097252 7 H 4.606802 3.475954 2.196207 2.508116 1.095112 8 H 4.106892 2.794985 2.196178 3.080092 1.097591 9 Si 3.701756 2.832130 1.926309 2.469911 2.889263 10 C 4.499943 3.485781 3.129028 4.041122 3.629029 11 H 5.407726 4.498908 4.089503 4.897914 4.617455 12 H 4.064909 3.197109 3.340357 4.296397 3.991912 13 H 4.985545 3.795564 3.348033 4.345155 3.355150 14 C 3.734319 3.511958 3.116736 3.215988 4.489006 15 H 4.756943 4.499938 4.075120 4.236152 5.330480 16 H 3.914660 3.886443 3.357459 3.080837 4.750109 17 H 3.150483 3.199116 3.302323 3.484057 4.770568 18 C 5.334891 4.438082 3.110723 3.279523 3.466139 19 C 5.753909 5.064444 3.668946 3.392488 4.083329 20 C 7.105435 6.388232 4.942041 4.631458 5.094779 21 C 7.978797 7.097433 5.642018 5.555172 5.545370 22 C 7.700110 6.681413 5.307637 5.496646 5.116083 23 C 6.469343 5.426048 4.144404 4.496749 4.107247 24 H 6.556942 5.427599 4.328890 4.913675 4.204063 25 H 8.583189 7.497603 6.171601 6.457830 5.836305 26 H 9.024232 8.149411 6.678319 6.545214 6.496711 27 H 7.614724 7.027832 5.604786 5.107560 5.803321 28 H 5.226886 4.761067 3.476836 2.920717 4.163978 29 C 1.502848 2.523058 3.944824 4.173635 4.952084 30 H 2.162673 3.249951 4.577190 4.760686 5.759792 31 H 2.161737 3.243688 4.585519 4.647690 5.462651 32 H 2.159557 2.674972 4.180830 4.652183 4.971172 33 H 1.092134 2.096173 2.774292 2.472440 4.065972 34 H 2.089512 1.093594 2.207626 3.070578 2.723969 6 7 8 9 10 6 H 0.000000 7 H 1.773822 0.000000 8 H 1.766571 1.769044 0.000000 9 Si 3.871502 3.057183 3.125832 0.000000 10 C 4.632120 3.952718 3.238468 1.893941 0.000000 11 H 5.657902 4.791653 4.243119 2.509509 1.096405 12 H 4.855167 4.559291 3.543780 2.494916 1.096260 13 H 4.339506 3.619347 2.705166 2.525554 1.096240 14 C 5.297401 4.731308 4.853730 1.892807 3.094134 15 H 6.223172 5.470832 5.586483 2.501128 3.278721 16 H 5.446607 4.888347 5.325528 2.515373 4.057489 17 H 5.466948 5.232974 5.061988 2.502997 3.331236 18 C 4.458115 2.976673 3.826168 1.896496 3.104924 19 C 4.882361 3.452660 4.722360 2.879866 4.422214 20 C 5.828505 4.260321 5.702986 4.194132 5.546181 21 C 6.352324 4.625986 5.938297 4.727633 5.676959 22 C 6.041274 4.283919 5.263025 4.210643 4.734940 23 C 5.130973 3.479229 4.180072 2.902418 3.352489 24 H 5.265062 3.748658 3.992169 3.031827 2.819378 25 H 6.754403 5.005410 5.828654 5.057996 5.261530 26 H 7.244102 5.520524 6.887971 5.814689 6.720116 27 H 6.412788 4.969612 6.525193 5.033941 6.523609 28 H 4.824368 3.706432 4.961131 2.994205 4.782591 29 C 4.899765 5.940087 5.154852 4.969567 5.396601 30 H 5.831648 6.694617 5.959652 5.261475 5.653070 31 H 5.200710 6.444185 5.754822 5.839941 6.394871 32 H 4.933469 6.025569 4.942614 5.158057 5.214484 33 H 4.110974 4.795306 4.686228 3.853057 5.022875 34 H 2.974983 3.767543 2.564320 3.278828 3.323697 11 12 13 14 15 11 H 0.000000 12 H 1.767619 0.000000 13 H 1.769985 1.768031 0.000000 14 C 3.315692 3.283849 4.063075 0.000000 15 H 3.125591 3.546823 4.302946 1.096362 0.000000 16 H 4.314110 4.307678 4.940260 1.096614 1.767719 17 H 3.656014 3.148285 4.335020 1.095549 1.774669 18 C 3.317839 4.053984 3.355847 3.083829 3.318348 19 C 4.637691 5.284002 4.725350 3.534358 3.819265 20 C 5.636443 6.494804 5.717503 4.845266 4.975383 21 C 5.627518 6.725175 5.668081 5.630811 5.615715 22 C 4.609678 5.824044 4.598397 5.370562 5.296748 23 C 3.320475 4.435896 3.289092 4.222933 4.228074 24 H 2.689060 3.907290 2.565714 4.474973 4.422955 25 H 5.029022 6.355706 4.982899 6.276527 6.121983 26 H 6.622740 7.780925 6.663253 6.669809 6.608644 27 H 6.637064 7.425107 6.739012 5.462079 5.621355 28 H 5.102660 5.482695 5.219055 3.232273 3.696175 29 C 6.260067 4.701881 5.876952 4.826023 5.736991 30 H 6.378740 4.892988 6.289353 4.736294 5.533506 31 H 7.295549 5.745726 6.810881 5.710933 6.668450 32 H 6.098467 4.404589 5.570472 5.267287 6.109914 33 H 5.850627 4.738709 5.594127 3.571421 4.628789 34 H 4.376047 2.852471 3.443029 4.168567 5.032278 16 17 18 19 20 16 H 0.000000 17 H 1.769269 0.000000 18 C 3.276585 4.042105 0.000000 19 C 3.266510 4.550684 1.408672 0.000000 20 C 4.525707 5.893980 2.447689 1.395061 0.000000 21 C 5.529233 6.687090 2.831307 2.417278 1.396573 22 C 5.544099 6.366799 2.446698 2.782606 2.412777 23 C 4.569702 5.145415 1.406634 2.403227 2.784138 24 H 5.043987 5.262260 2.163455 3.396831 3.871527 25 H 6.538611 7.241091 3.426390 3.869917 3.400141 26 H 6.515108 7.737652 3.918385 3.403560 2.158320 27 H 4.947475 6.488949 3.427941 2.154925 1.087327 28 H 2.669800 4.165508 2.167365 1.088854 2.140603 29 C 5.096728 3.999392 6.719401 7.216125 8.581563 30 H 5.010029 3.764820 7.054762 7.533696 8.918385 31 H 5.835433 4.929445 7.491983 7.864345 9.193405 32 H 5.718818 4.449748 6.958920 7.633123 8.993758 33 H 3.443894 3.092688 5.285022 5.442957 6.762394 34 H 4.735062 3.797120 4.914234 5.749748 7.037968 21 22 23 24 25 21 C 0.000000 22 C 1.395103 0.000000 23 C 2.418359 1.396865 0.000000 24 H 3.394560 2.142917 1.087578 0.000000 25 H 2.156112 1.087328 2.155782 2.460674 0.000000 26 H 1.087077 2.157533 3.405008 4.290707 2.487181 27 H 2.157359 3.399859 3.871449 4.958854 4.301151 28 H 3.394046 3.871236 3.398319 4.310580 4.958561 29 C 9.426341 9.072304 7.789180 7.757572 9.912111 30 H 9.794516 9.452278 8.154646 8.124175 10.305446 31 H 10.103754 9.837307 8.603396 8.632948 10.702860 32 H 9.708185 9.208796 7.882276 7.705313 9.964427 33 H 7.782112 7.688977 6.552968 6.809488 8.648985 34 H 7.581036 6.986151 5.684154 5.480576 7.687588 26 27 28 29 30 26 H 0.000000 27 H 2.487707 0.000000 28 H 4.289299 2.458001 0.000000 29 C 10.483184 9.100344 6.690984 0.000000 30 H 10.858932 9.419616 6.966988 1.098930 0.000000 31 H 11.135154 9.628987 7.260378 1.098833 1.760465 32 H 10.775122 9.608477 7.242369 1.095649 1.773773 33 H 8.794859 7.137378 4.743070 2.212126 2.586053 34 H 8.632935 7.771878 5.603211 2.730896 3.502904 31 32 33 34 31 H 0.000000 32 H 1.774222 0.000000 33 H 2.581068 3.111924 0.000000 34 H 3.498048 2.421045 3.058813 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2376115 0.2985981 0.2956758 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.2748665786 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000213 -0.000080 -0.000028 Rot= 1.000000 -0.000012 -0.000024 -0.000035 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943677448 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656326 -0.001021813 -0.000698548 2 6 -0.001101779 0.001872465 0.001143402 3 6 0.000911538 -0.002171741 -0.000809544 4 1 -0.000452844 0.001322728 0.000355903 5 6 0.000003451 0.000004161 0.000001773 6 1 0.000008957 0.000002124 -0.000001234 7 1 0.000006085 0.000002179 0.000000586 8 1 0.000006265 -0.000000755 -0.000003500 9 14 -0.000007330 -0.000001909 -0.000000245 10 6 0.000001831 -0.000002997 -0.000000645 11 1 -0.000004070 -0.000006637 -0.000002941 12 1 -0.000000952 -0.000007424 -0.000003848 13 1 0.000000406 -0.000006021 -0.000004197 14 6 -0.000003600 -0.000000236 0.000002085 15 1 -0.000005945 -0.000002448 0.000001176 16 1 -0.000004417 0.000000867 0.000002569 17 1 -0.000003067 -0.000003105 -0.000000781 18 6 0.000000450 0.000000824 -0.000001766 19 6 -0.000001659 0.000004068 0.000004627 20 6 -0.000004579 0.000005570 0.000002776 21 6 -0.000004695 0.000004805 0.000005071 22 6 -0.000005362 -0.000000021 0.000003024 23 6 -0.000006339 -0.000001251 0.000001839 24 1 -0.000003429 -0.000002393 0.000000737 25 1 -0.000003221 0.000000812 0.000002849 26 1 -0.000006533 0.000005119 0.000006600 27 1 -0.000004685 0.000007718 0.000007702 28 1 -0.000004911 0.000004895 0.000004926 29 6 0.000006405 -0.000000213 -0.000001769 30 1 0.000003811 -0.000003446 -0.000003545 31 1 0.000007826 -0.000000575 -0.000004101 32 1 0.000006579 -0.000004285 -0.000005294 33 1 0.000004658 0.000002479 -0.000000371 34 1 0.000004829 -0.000003546 -0.000005318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171741 RMS 0.000399459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115853 RMS 0.000134225 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 69 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.58D-08 DEPred=-7.08D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.50D-03 DXMaxT set to 4.68D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00062 0.00078 0.00150 0.00195 0.00250 Eigenvalues --- 0.00307 0.01186 0.01260 0.01991 0.02025 Eigenvalues --- 0.02063 0.02143 0.02190 0.02430 0.02472 Eigenvalues --- 0.02516 0.02642 0.02703 0.02749 0.03082 Eigenvalues --- 0.03162 0.03519 0.03648 0.03919 0.04286 Eigenvalues --- 0.04722 0.04830 0.05020 0.05266 0.05388 Eigenvalues --- 0.06959 0.07082 0.08402 0.08499 0.11178 Eigenvalues --- 0.11423 0.11638 0.12102 0.12198 0.12664 Eigenvalues --- 0.13004 0.13248 0.13362 0.13657 0.14086 Eigenvalues --- 0.14280 0.14564 0.14891 0.15041 0.15797 Eigenvalues --- 0.15907 0.16019 0.16043 0.16392 0.16567 Eigenvalues --- 0.16672 0.17013 0.17865 0.18657 0.18983 Eigenvalues --- 0.19542 0.19797 0.21491 0.21807 0.22289 Eigenvalues --- 0.27800 0.30618 0.31661 0.32578 0.33401 Eigenvalues --- 0.33665 0.33704 0.33812 0.33861 0.33934 Eigenvalues --- 0.34001 0.34048 0.34125 0.34174 0.34337 Eigenvalues --- 0.34553 0.34639 0.35081 0.35137 0.35148 Eigenvalues --- 0.35286 0.35348 0.35646 0.36546 0.41467 Eigenvalues --- 0.41952 0.46408 0.47102 0.50835 0.67060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.00872771D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15582 -0.18213 0.02630 Iteration 1 RMS(Cart)= 0.00019402 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52980 0.00000 0.00000 0.00000 0.00000 2.52980 R2 2.83997 0.00000 0.00000 0.00000 -0.00001 2.83996 R3 2.06383 0.00000 0.00000 0.00000 0.00000 2.06384 R4 2.84631 0.00000 -0.00001 0.00000 -0.00001 2.84630 R5 2.06659 0.00000 0.00000 0.00000 0.00000 2.06660 R6 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 R7 2.91833 0.00000 0.00000 -0.00001 -0.00001 2.91832 R8 3.64020 0.00000 0.00001 0.00001 0.00002 3.64021 R9 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R10 2.06946 0.00000 0.00000 0.00001 0.00000 2.06947 R11 2.07415 0.00000 0.00000 0.00000 0.00000 2.07414 R12 3.57903 0.00000 -0.00001 -0.00001 -0.00001 3.57902 R13 3.57689 0.00000 -0.00001 0.00000 0.00000 3.57688 R14 3.58386 0.00000 0.00001 0.00000 0.00001 3.58387 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07163 0.00000 0.00000 0.00000 0.00000 2.07164 R17 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R18 2.07182 0.00000 0.00000 0.00000 0.00000 2.07182 R19 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R20 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R21 2.66200 0.00000 0.00000 0.00000 0.00000 2.66200 R22 2.65815 0.00000 0.00000 0.00001 0.00001 2.65816 R23 2.63628 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05764 0.00000 0.00000 0.00000 0.00000 2.05763 R25 2.63914 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63636 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63969 0.00000 0.00000 0.00000 0.00000 2.63969 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R32 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R33 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R34 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A1 2.18385 0.00000 0.00000 0.00000 0.00000 2.18384 A2 2.07358 0.00000 -0.00001 0.00000 0.00000 2.07358 A3 2.02566 0.00000 0.00001 0.00000 0.00001 2.02567 A4 2.20904 0.00001 0.00001 0.00000 0.00001 2.20905 A5 2.06078 0.00002 -0.00001 0.00000 -0.00002 2.06076 A6 2.01275 0.00000 0.00001 0.00000 0.00001 2.01276 A7 1.89343 -0.00001 0.00002 -0.00003 -0.00001 1.89342 A8 1.94295 0.00013 0.00003 0.00004 0.00007 1.94302 A9 1.93033 -0.00013 -0.00001 -0.00003 -0.00004 1.93029 A10 1.88175 0.00039 0.00004 0.00000 0.00003 1.88178 A11 1.85228 -0.00039 -0.00005 0.00002 -0.00002 1.85226 A12 1.95903 0.00000 -0.00002 0.00000 -0.00002 1.95901 A13 1.93800 0.00000 0.00002 0.00000 0.00002 1.93802 A14 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A15 1.94323 0.00000 -0.00001 0.00001 0.00000 1.94323 A16 1.88521 0.00000 -0.00001 0.00000 -0.00002 1.88519 A17 1.87093 0.00000 0.00000 0.00000 0.00000 1.87092 A18 1.87739 0.00000 0.00000 0.00000 0.00000 1.87738 A19 1.91950 0.00000 0.00002 -0.00003 0.00000 1.91950 A20 1.90917 0.00000 0.00001 0.00000 0.00001 1.90917 A21 1.90103 0.00000 -0.00005 0.00001 -0.00004 1.90099 A22 1.91271 0.00000 0.00001 0.00000 0.00002 1.91273 A23 1.91984 0.00000 0.00000 0.00000 0.00000 1.91984 A24 1.90141 0.00000 0.00000 0.00002 0.00002 1.90143 A25 1.94253 0.00000 -0.00001 0.00002 0.00001 1.94254 A26 1.92385 0.00000 0.00001 -0.00001 0.00000 1.92385 A27 1.96365 0.00000 0.00000 -0.00001 -0.00001 1.96365 A28 1.87524 0.00000 -0.00001 0.00001 0.00000 1.87524 A29 1.87891 0.00000 0.00001 0.00000 0.00001 1.87892 A30 1.87608 0.00000 0.00000 -0.00001 -0.00001 1.87606 A31 1.93307 0.00000 0.00000 0.00001 0.00001 1.93308 A32 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A33 1.93623 0.00000 0.00001 -0.00002 -0.00001 1.93621 A34 1.87500 0.00000 0.00000 0.00000 0.00000 1.87500 A35 1.88709 0.00000 0.00000 0.00001 0.00000 1.88710 A36 1.87841 0.00000 0.00000 0.00000 -0.00001 1.87840 A37 2.10329 0.00000 0.00000 0.00001 0.00001 2.10329 A38 2.13404 0.00000 0.00000 -0.00002 -0.00001 2.13403 A39 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 A40 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A41 2.09201 0.00000 0.00000 -0.00001 -0.00001 2.09200 A42 2.06850 0.00000 0.00000 0.00001 0.00001 2.06851 A43 2.09390 0.00000 0.00000 0.00000 -0.00001 2.09389 A44 2.09376 0.00000 0.00000 0.00000 0.00001 2.09377 A45 2.09553 0.00000 0.00000 0.00000 0.00000 2.09552 A46 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A47 2.09744 0.00000 0.00000 0.00000 0.00001 2.09745 A48 2.09833 0.00000 -0.00001 0.00000 -0.00001 2.09832 A49 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A50 2.09565 0.00000 -0.00001 -0.00001 -0.00002 2.09563 A51 2.09251 0.00000 0.00001 0.00001 0.00001 2.09252 A52 2.12153 0.00000 0.00000 0.00000 -0.00001 2.12152 A53 2.09035 0.00000 0.00000 0.00000 0.00001 2.09036 A54 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 A55 1.94617 0.00000 0.00001 0.00000 0.00001 1.94618 A56 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A57 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A58 1.85801 0.00000 0.00000 0.00000 0.00000 1.85801 A59 1.88235 0.00000 0.00000 0.00000 0.00000 1.88235 A60 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 D1 -3.11293 -0.00028 0.00004 -0.00002 0.00002 -3.11291 D2 -0.01069 0.00029 0.00002 0.00002 0.00004 -0.01065 D3 0.04395 -0.00028 0.00005 -0.00005 0.00000 0.04396 D4 -3.13699 0.00028 0.00003 -0.00001 0.00002 -3.13697 D5 2.11392 0.00000 -0.00005 -0.00002 -0.00006 2.11386 D6 -2.09571 0.00000 -0.00005 -0.00002 -0.00006 -2.09577 D7 0.00921 0.00000 -0.00005 -0.00002 -0.00007 0.00914 D8 -1.04259 0.00000 -0.00006 0.00001 -0.00005 -1.04264 D9 1.03096 0.00000 -0.00006 0.00001 -0.00004 1.03092 D10 3.13588 0.00000 -0.00006 0.00001 -0.00005 3.13583 D11 -0.34907 0.00112 0.00000 0.00000 0.00000 -0.34907 D12 -2.41689 0.00057 -0.00007 0.00000 -0.00007 -2.41696 D13 1.67573 0.00057 -0.00006 0.00000 -0.00006 1.67567 D14 2.83094 0.00056 0.00002 -0.00004 -0.00002 2.83092 D15 0.76311 0.00001 -0.00005 -0.00004 -0.00009 0.76302 D16 -1.42746 0.00001 -0.00004 -0.00004 -0.00008 -1.42753 D17 1.02587 0.00013 0.00006 0.00004 0.00009 1.02597 D18 3.12901 0.00013 0.00005 0.00003 0.00008 3.12910 D19 -1.05741 0.00013 0.00005 0.00003 0.00008 -1.05733 D20 -1.04895 -0.00018 0.00000 0.00005 0.00005 -1.04890 D21 1.05419 -0.00018 -0.00001 0.00004 0.00004 1.05423 D22 -3.13223 -0.00018 0.00000 0.00004 0.00004 -3.13220 D23 -3.08279 0.00005 0.00005 0.00002 0.00007 -3.08273 D24 -0.97966 0.00005 0.00004 0.00002 0.00006 -0.97960 D25 1.11711 0.00005 0.00004 0.00002 0.00006 1.11717 D26 1.01778 0.00012 0.00005 -0.00001 0.00004 1.01782 D27 -1.08373 0.00012 0.00001 0.00000 0.00002 -1.08371 D28 3.12296 0.00012 0.00004 -0.00002 0.00001 3.12298 D29 3.06802 -0.00018 0.00004 -0.00004 -0.00001 3.06801 D30 0.96651 -0.00018 0.00000 -0.00003 -0.00003 0.96648 D31 -1.10998 -0.00018 0.00002 -0.00006 -0.00004 -1.11002 D32 -1.16370 0.00005 0.00004 -0.00003 0.00001 -1.16369 D33 3.01798 0.00005 0.00000 -0.00002 -0.00002 3.01796 D34 0.94149 0.00005 0.00002 -0.00005 -0.00002 0.94146 D35 3.12851 0.00000 -0.00003 0.00004 0.00000 3.12851 D36 -1.07575 0.00000 -0.00004 0.00005 0.00001 -1.07574 D37 1.01800 0.00000 -0.00004 0.00003 -0.00001 1.01798 D38 -1.05531 0.00000 0.00000 0.00002 0.00002 -1.05529 D39 1.02362 0.00000 -0.00001 0.00004 0.00003 1.02364 D40 3.11736 0.00000 -0.00001 0.00001 0.00001 3.11737 D41 1.03471 0.00000 0.00001 0.00004 0.00005 1.03476 D42 3.11363 0.00000 0.00000 0.00006 0.00006 3.11369 D43 -1.07581 0.00000 0.00001 0.00003 0.00004 -1.07577 D44 3.10132 0.00000 0.00004 -0.00008 -0.00004 3.10127 D45 -1.09138 0.00000 0.00003 -0.00006 -0.00003 -1.09141 D46 1.00557 0.00000 0.00003 -0.00008 -0.00005 1.00552 D47 0.99567 0.00000 -0.00001 -0.00005 -0.00005 0.99561 D48 3.08615 0.00000 -0.00001 -0.00003 -0.00004 3.08611 D49 -1.10008 0.00000 -0.00001 -0.00005 -0.00006 -1.10014 D50 -1.10561 0.00000 -0.00002 -0.00006 -0.00007 -1.10568 D51 0.98488 0.00000 -0.00002 -0.00004 -0.00006 0.98482 D52 3.08183 0.00000 -0.00002 -0.00006 -0.00008 3.08176 D53 1.15024 0.00000 0.00011 0.00016 0.00027 1.15051 D54 -1.98234 0.00000 0.00012 0.00020 0.00032 -1.98202 D55 -3.02797 0.00000 0.00011 0.00013 0.00024 -3.02773 D56 0.12264 0.00000 0.00012 0.00017 0.00029 0.12293 D57 -0.93110 0.00000 0.00013 0.00014 0.00027 -0.93083 D58 2.21951 0.00000 0.00014 0.00018 0.00032 2.21983 D59 -3.13232 0.00000 0.00002 0.00005 0.00006 -3.13225 D60 0.01153 0.00000 0.00002 0.00005 0.00007 0.01161 D61 0.00070 0.00000 0.00000 0.00001 0.00002 0.00072 D62 -3.13863 0.00000 0.00001 0.00002 0.00003 -3.13861 D63 3.13405 0.00000 -0.00002 -0.00005 -0.00007 3.13398 D64 -0.01009 0.00000 -0.00001 -0.00006 -0.00007 -0.01017 D65 0.00119 0.00000 -0.00001 -0.00001 -0.00002 0.00117 D66 3.14024 0.00000 0.00000 -0.00003 -0.00003 3.14021 D67 -0.00160 0.00000 0.00000 -0.00001 -0.00001 -0.00161 D68 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D69 3.13776 0.00000 0.00000 -0.00001 -0.00001 3.13775 D70 -0.00204 0.00000 0.00000 -0.00001 0.00000 -0.00205 D71 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D72 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D73 3.14041 0.00000 0.00000 -0.00001 -0.00001 3.14039 D74 -0.00055 0.00000 0.00000 -0.00001 -0.00001 -0.00055 D75 0.00126 0.00000 -0.00001 0.00001 0.00000 0.00126 D76 -3.14027 0.00000 0.00000 0.00001 0.00001 -3.14026 D77 -3.14098 0.00000 -0.00001 0.00000 0.00000 -3.14098 D78 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D79 -0.00218 0.00000 0.00001 0.00000 0.00001 -0.00217 D80 -3.14126 0.00000 0.00000 0.00002 0.00002 -3.14124 D81 3.13934 0.00000 0.00001 0.00000 0.00000 3.13934 D82 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-4.248725D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5028 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5062 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0936 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5443 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9263 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0973 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8939 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8928 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8965 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0955 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4066 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0889 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.1251 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.8076 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.5688 -DE/DX = 0.0 ! ! A5 A(1,2,34) 118.0741 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.3223 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.4854 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.323 -DE/DX = 0.0001 ! ! A9 A(2,3,9) 110.5998 -DE/DX = -0.0001 ! ! A10 A(4,3,5) 107.8162 -DE/DX = 0.0004 ! ! A11 A(4,3,9) 106.1279 -DE/DX = -0.0004 ! ! A12 A(5,3,9) 112.2442 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0394 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.491 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.339 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0145 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.1961 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5662 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.9794 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.3871 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.921 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5901 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9989 -DE/DX = 0.0 ! ! A24 A(14,9,18) 108.9426 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2988 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.2288 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.509 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4431 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6538 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4912 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.7568 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.802 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9376 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4298 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1224 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6249 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5094 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2715 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2173 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.62 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8636 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5162 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9714 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9638 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0648 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6001 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1747 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2252 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0364 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0717 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8919 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5546 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7682 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.677 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5072 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4377 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4576 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4564 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.851 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.8978 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.3579 -DE/DX = -0.0003 ! ! D2 D(29,1,2,34) -0.6125 -DE/DX = 0.0003 ! ! D3 D(33,1,2,3) 2.5184 -DE/DX = -0.0003 ! ! D4 D(33,1,2,34) -179.7362 -DE/DX = 0.0003 ! ! D5 D(2,1,29,30) 121.1187 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.0753 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.5276 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.7361 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.0699 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.6728 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -20.0001 -DE/DX = 0.0011 ! ! D12 D(1,2,3,5) -138.4776 -DE/DX = 0.0006 ! ! D13 D(1,2,3,9) 96.012 -DE/DX = 0.0006 ! ! D14 D(34,2,3,4) 162.2007 -DE/DX = 0.0006 ! ! D15 D(34,2,3,5) 43.7232 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -81.7872 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.7782 -DE/DX = 0.0001 ! ! D18 D(2,3,5,7) 179.2792 -DE/DX = 0.0001 ! ! D19 D(2,3,5,8) -60.5851 -DE/DX = 0.0001 ! ! D20 D(4,3,5,6) -60.1004 -DE/DX = -0.0002 ! ! D21 D(4,3,5,7) 60.4006 -DE/DX = -0.0002 ! ! D22 D(4,3,5,8) -179.4637 -DE/DX = -0.0002 ! ! D23 D(9,3,5,6) -176.6311 -DE/DX = 0.0001 ! ! D24 D(9,3,5,7) -56.1301 -DE/DX = 0.0001 ! ! D25 D(9,3,5,8) 64.0056 -DE/DX = 0.0001 ! ! D26 D(2,3,9,10) 58.3145 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -62.0929 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) 178.9326 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) 175.7846 -DE/DX = -0.0002 ! ! D30 D(4,3,9,14) 55.3772 -DE/DX = -0.0002 ! ! D31 D(4,3,9,18) -63.5973 -DE/DX = -0.0002 ! ! D32 D(5,3,9,10) -66.675 -DE/DX = 0.0001 ! ! D33 D(5,3,9,14) 172.9176 -DE/DX = 0.0001 ! ! D34 D(5,3,9,18) 53.9432 -DE/DX = 0.0001 ! ! D35 D(3,9,10,11) 179.2506 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.6357 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.327 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.4648 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.649 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.6117 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 59.2843 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.3981 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.6392 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.6923 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.5316 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.615 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.0474 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.8235 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.0299 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.3466 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.4294 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.5761 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 65.9039 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.5795 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.4899 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.0267 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.3479 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.1687 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.4685 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.6608 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0403 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8304 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.5677 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5782 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0682 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9223 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0918 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9895 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7806 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1171 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0344 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9289 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.932 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0313 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0719 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.924 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9648 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0392 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1252 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9809 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8708 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00682966 RMS(Int)= 0.00512654 Iteration 2 RMS(Cart)= 0.00014183 RMS(Int)= 0.00512638 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00512638 Iteration 1 RMS(Cart)= 0.00408479 RMS(Int)= 0.00311370 Iteration 2 RMS(Cart)= 0.00245906 RMS(Int)= 0.00346511 Iteration 3 RMS(Cart)= 0.00148585 RMS(Int)= 0.00395836 Iteration 4 RMS(Cart)= 0.00089977 RMS(Int)= 0.00432736 Iteration 5 RMS(Cart)= 0.00054558 RMS(Int)= 0.00457067 Iteration 6 RMS(Cart)= 0.00033108 RMS(Int)= 0.00472438 Iteration 7 RMS(Cart)= 0.00020100 RMS(Int)= 0.00481971 Iteration 8 RMS(Cart)= 0.00012207 RMS(Int)= 0.00487831 Iteration 9 RMS(Cart)= 0.00007414 RMS(Int)= 0.00491415 Iteration 10 RMS(Cart)= 0.00004504 RMS(Int)= 0.00493601 Iteration 11 RMS(Cart)= 0.00002736 RMS(Int)= 0.00494933 Iteration 12 RMS(Cart)= 0.00001662 RMS(Int)= 0.00495743 Iteration 13 RMS(Cart)= 0.00001010 RMS(Int)= 0.00496236 Iteration 14 RMS(Cart)= 0.00000614 RMS(Int)= 0.00496535 Iteration 15 RMS(Cart)= 0.00000373 RMS(Int)= 0.00496717 Iteration 16 RMS(Cart)= 0.00000226 RMS(Int)= 0.00496827 Iteration 17 RMS(Cart)= 0.00000138 RMS(Int)= 0.00496895 Iteration 18 RMS(Cart)= 0.00000084 RMS(Int)= 0.00496936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002345 0.574916 -0.029638 2 6 0 0.222206 -0.028011 1.144389 3 6 0 1.439427 0.131638 2.017061 4 1 0 2.234315 0.607761 1.422646 5 6 0 1.941400 -1.224907 2.558072 6 1 0 2.201623 -1.904574 1.736912 7 1 0 2.827593 -1.101860 3.189578 8 1 0 1.171794 -1.723974 3.160852 9 14 0 1.077616 1.392288 3.427932 10 6 0 -0.387436 0.795299 4.469189 11 1 0 -0.603991 1.491494 5.288041 12 1 0 -1.289295 0.725725 3.849833 13 1 0 -0.213655 -0.193098 4.910343 14 6 0 0.673964 3.080725 2.673638 15 1 0 0.423964 3.806330 3.456586 16 1 0 1.520853 3.486918 2.107644 17 1 0 -0.178859 3.010114 1.989580 18 6 0 2.622133 1.557422 4.516011 19 6 0 3.806191 2.116768 3.996882 20 6 0 4.958846 2.239220 4.773150 21 6 0 4.955959 1.803466 6.099999 22 6 0 3.796334 1.246621 6.639920 23 6 0 2.647458 1.125910 5.854587 24 1 0 1.755721 0.688861 6.298006 25 1 0 3.785188 0.905994 7.672457 26 1 0 5.851939 1.898353 6.708237 27 1 0 5.858137 2.675391 4.345001 28 1 0 3.833738 2.467505 2.966433 29 6 0 -1.234770 0.397267 -0.871137 30 1 0 -1.749575 1.353654 -1.038648 31 1 0 -0.988436 -0.001910 -1.864871 32 1 0 -1.946618 -0.289256 -0.399439 33 1 0 0.762231 1.242210 -0.433356 34 1 0 -0.539778 -0.713633 1.525523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338762 0.000000 3 C 2.542475 1.506211 0.000000 4 H 2.666993 2.128431 1.100849 0.000000 5 C 3.703209 2.527190 1.544308 2.175699 0.000000 6 H 3.758463 2.791176 2.192165 2.532125 1.097254 7 H 4.602551 3.481952 2.196205 2.529195 1.095115 8 H 4.103989 2.800738 2.196174 3.096336 1.097591 9 Si 3.713382 2.821975 1.926318 2.444301 2.890068 10 C 4.520654 3.479051 3.129026 4.023701 3.627269 11 H 5.429531 4.490139 4.089508 4.876294 4.616339 12 H 4.090145 3.189386 3.340347 4.280302 3.988860 13 H 5.003790 3.794685 3.348017 4.335662 3.352920 14 C 3.747556 3.493842 3.116752 3.180445 4.489791 15 H 4.772582 4.482091 4.075139 4.200611 5.331350 16 H 3.920186 3.868989 3.357490 3.044306 4.751952 17 H 3.168373 3.178900 3.302307 3.451974 4.770125 18 C 5.340049 4.431826 3.110692 3.259013 3.469622 19 C 5.752835 5.057840 3.669060 3.372623 4.088326 20 C 7.102823 6.383103 4.942088 4.616341 5.100169 21 C 7.979133 7.093715 5.641931 5.542083 5.550122 22 C 7.704814 6.678319 5.307450 5.483430 5.119641 23 C 6.476817 5.422117 4.144216 4.481213 4.109973 24 H 6.568322 5.424513 4.328629 4.899466 4.205246 25 H 8.589371 7.495524 6.171364 6.446262 5.839284 26 H 9.023475 8.146238 6.678224 6.533782 6.501611 27 H 7.608857 7.022537 5.604907 5.093853 5.809154 28 H 5.222438 4.752958 3.477111 2.898289 4.169126 29 C 1.502847 2.523090 3.945069 4.164168 4.947624 30 H 2.162717 3.250010 4.582621 4.741909 5.762696 31 H 2.161755 3.243760 4.580584 4.643876 5.444455 32 H 2.159570 2.674967 4.181139 4.648100 4.973832 33 H 1.092175 2.096275 2.774258 2.452407 4.052869 34 H 2.089909 1.093599 2.207566 3.074452 2.735655 6 7 8 9 10 6 H 0.000000 7 H 1.773817 0.000000 8 H 1.766571 1.769045 0.000000 9 Si 3.871981 3.056142 3.129103 0.000000 10 C 4.632265 3.946267 3.238777 1.893935 0.000000 11 H 5.658203 4.785896 4.244711 2.509512 1.096404 12 H 4.854835 4.552446 3.540152 2.494910 1.096263 13 H 4.339745 3.610550 2.706246 2.525544 1.096241 14 C 5.297585 4.732687 4.854930 1.892806 3.094148 15 H 6.223486 5.471659 5.588468 2.501136 3.278727 16 H 5.446933 4.892344 5.327709 2.515371 4.057496 17 H 5.466690 5.233266 5.060408 2.502988 3.331272 18 C 4.459331 2.978828 3.835035 1.896501 3.104921 19 C 4.883983 3.459618 4.731837 2.879877 4.422201 20 C 5.830269 4.267640 5.713857 4.194144 5.546173 21 C 6.353932 4.630487 5.949900 4.727637 5.676954 22 C 6.042568 4.284704 5.274141 4.210643 4.734945 23 C 5.132042 3.478172 4.189944 2.902416 3.352494 24 H 5.265768 3.744051 4.000559 3.031825 2.819401 25 H 6.755566 5.004466 5.839618 5.058006 5.261556 26 H 7.245767 5.525298 6.899924 5.814694 6.720109 27 H 6.414694 4.978637 6.535934 5.033959 6.523599 28 H 4.826033 3.715170 4.969128 2.994207 4.782558 29 C 4.889702 5.936293 5.152489 4.981886 5.421760 30 H 5.825096 6.697604 5.970091 5.286288 5.701180 31 H 5.173920 6.428018 5.734980 5.850310 6.412259 32 H 4.937727 6.027807 4.945562 5.159685 5.225978 33 H 4.084625 4.783935 4.678068 3.877053 5.055335 34 H 2.996383 3.776107 2.573824 3.266501 3.311382 11 12 13 14 15 11 H 0.000000 12 H 1.767621 0.000000 13 H 1.769991 1.768026 0.000000 14 C 3.315709 3.283877 4.063082 0.000000 15 H 3.125601 3.546834 4.302952 1.096362 0.000000 16 H 4.314116 4.307707 4.940259 1.096614 1.767720 17 H 3.656062 3.148340 4.335047 1.095549 1.774672 18 C 3.317869 4.053984 3.355818 3.083854 3.318421 19 C 4.637646 5.283994 4.725363 3.534265 3.819162 20 C 5.636432 6.494801 5.717496 4.845234 4.975372 21 C 5.627579 6.725174 5.668021 5.630881 5.615877 22 C 4.609816 5.824049 4.598288 5.370710 5.297038 23 C 3.320625 4.435900 3.288974 4.223081 4.228355 24 H 2.689329 3.907305 2.565522 4.475182 4.423331 25 H 5.029229 6.355732 4.982773 6.276732 6.122364 26 H 6.622804 7.780923 6.663185 6.669889 6.608822 27 H 6.637020 7.425104 6.739028 5.461995 5.621258 28 H 5.102538 5.482669 5.219098 3.232017 3.695844 29 C 6.287343 4.732696 5.900569 4.838351 5.753459 30 H 6.431046 4.950091 6.335770 4.757876 5.563005 31 H 7.317254 5.768693 6.822050 5.732738 6.694436 32 H 6.109104 4.417983 5.586250 5.260041 6.104295 33 H 5.887537 4.777157 5.618504 3.611280 4.671273 34 H 4.361565 2.834774 3.440104 4.145901 5.008779 16 17 18 19 20 16 H 0.000000 17 H 1.769266 0.000000 18 C 3.276584 4.042119 0.000000 19 C 3.266389 4.550599 1.408671 0.000000 20 C 4.525645 5.893942 2.447692 1.395063 0.000000 21 C 5.529273 6.687144 2.831307 2.417277 1.396574 22 C 5.544210 6.366925 2.446699 2.782607 2.412782 23 C 4.569812 5.145539 1.406638 2.403233 2.784148 24 H 5.044147 5.262447 2.163464 3.396839 3.871538 25 H 6.538771 7.241276 3.426399 3.869918 3.400139 26 H 6.515159 7.737717 3.918385 3.403563 2.158326 27 H 4.947360 6.488865 3.427947 2.154932 1.087327 28 H 2.669486 4.165285 2.167355 1.088853 2.140610 29 C 5.100248 4.015672 6.726293 7.215647 8.579722 30 H 5.014546 3.792252 7.071604 7.536938 8.919873 31 H 5.852293 4.958276 7.495557 7.863675 9.190002 32 H 5.706865 4.440521 6.960270 7.629639 8.990789 33 H 3.474321 3.143526 5.296681 5.445875 6.761162 34 H 4.714838 3.769868 4.909011 5.745105 7.035715 21 22 23 24 25 21 C 0.000000 22 C 1.395105 0.000000 23 C 2.418364 1.396866 0.000000 24 H 3.394565 2.142920 1.087579 0.000000 25 H 2.156104 1.087329 2.155793 2.460691 0.000000 26 H 1.087078 2.157529 3.405009 4.290707 2.487159 27 H 2.157359 3.399862 3.871460 4.958865 4.301145 28 H 3.394049 3.871236 3.398319 4.310581 4.958562 29 C 9.428640 9.080164 7.799870 7.773330 9.922287 30 H 9.804427 9.472538 8.179392 8.158158 10.330409 31 H 10.101206 9.837903 8.607075 8.639451 10.703850 32 H 9.709158 9.213740 7.888034 7.714907 9.971847 33 H 7.783771 7.696560 6.565504 6.826745 8.657686 34 H 7.580550 6.985809 5.681830 5.478403 7.688519 26 27 28 29 30 26 H 0.000000 27 H 2.487712 0.000000 28 H 4.289309 2.458019 0.000000 29 C 10.484351 9.094353 6.686000 0.000000 30 H 10.867104 9.413179 6.960942 1.098981 0.000000 31 H 11.131034 9.623202 7.258985 1.098877 1.760549 32 H 10.776001 9.602762 7.234731 1.095692 1.773857 33 H 8.794203 7.131267 4.742791 2.212147 2.586110 34 H 8.633484 7.769701 5.596740 2.731499 3.508882 31 32 33 34 31 H 0.000000 32 H 1.774309 0.000000 33 H 2.581066 3.111977 0.000000 34 H 3.493224 2.421729 3.059045 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2353371 0.2985578 0.2954037 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 966.1848413545 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002531 0.001750 0.001638 Rot= 1.000000 -0.000205 -0.000206 -0.000130 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943723315 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412809 -0.000667750 -0.000378562 2 6 0.001057962 -0.001508065 -0.000404558 3 6 -0.001607444 0.002023673 0.001142050 4 1 0.000793296 -0.001848778 -0.000388214 5 6 0.000619436 0.000832731 -0.001679696 6 1 0.000050502 -0.000105359 0.000020233 7 1 -0.000021909 0.000087371 -0.000037154 8 1 -0.000101728 0.000335763 -0.000147118 9 14 -0.000567373 -0.000486382 0.001006912 10 6 -0.000017381 0.000233703 0.000209662 11 1 -0.000093854 -0.000050764 0.000051030 12 1 0.000000945 0.000000661 -0.000006223 13 1 0.000018827 -0.000009537 -0.000011728 14 6 0.000023249 -0.000059233 -0.000104255 15 1 0.000038776 -0.000037783 0.000020485 16 1 -0.000007723 0.000044930 -0.000020099 17 1 0.000026675 0.000001470 -0.000002118 18 6 0.000000449 0.000072117 -0.000011496 19 6 0.000004502 -0.000013895 0.000039168 20 6 0.000008598 0.000002743 -0.000002741 21 6 -0.000001619 0.000007942 0.000002372 22 6 -0.000006367 -0.000006622 -0.000003346 23 6 0.000011019 -0.000012303 0.000012997 24 1 -0.000005898 0.000003451 0.000005668 25 1 -0.000004403 0.000001089 0.000004308 26 1 -0.000006328 0.000007805 0.000005503 27 1 -0.000002320 0.000007674 0.000008374 28 1 0.000009797 0.000025057 -0.000001089 29 6 -0.000182600 0.000273748 0.000158363 30 1 -0.000051939 -0.000057886 -0.000034732 31 1 0.000086039 0.000014559 0.000062221 32 1 0.000021490 0.000013042 -0.000027436 33 1 -0.000075707 0.000097159 0.000082753 34 1 -0.000429778 0.000777668 0.000428465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023673 RMS 0.000479274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478851 RMS 0.000263205 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 70 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.00078 0.00150 0.00195 0.00250 Eigenvalues --- 0.00307 0.01185 0.01260 0.01992 0.02025 Eigenvalues --- 0.02063 0.02143 0.02190 0.02430 0.02468 Eigenvalues --- 0.02516 0.02642 0.02702 0.02749 0.03079 Eigenvalues --- 0.03160 0.03519 0.03647 0.03918 0.04292 Eigenvalues --- 0.04725 0.04829 0.05019 0.05265 0.05388 Eigenvalues --- 0.06959 0.07082 0.08403 0.08499 0.11174 Eigenvalues --- 0.11426 0.11635 0.12099 0.12200 0.12663 Eigenvalues --- 0.13005 0.13246 0.13361 0.13657 0.14082 Eigenvalues --- 0.14281 0.14568 0.14893 0.15031 0.15797 Eigenvalues --- 0.15904 0.16019 0.16043 0.16391 0.16566 Eigenvalues --- 0.16672 0.17010 0.17845 0.18657 0.18982 Eigenvalues --- 0.19542 0.19791 0.21491 0.21807 0.22289 Eigenvalues --- 0.27802 0.30617 0.31661 0.32579 0.33401 Eigenvalues --- 0.33665 0.33704 0.33812 0.33861 0.33934 Eigenvalues --- 0.34001 0.34048 0.34125 0.34174 0.34336 Eigenvalues --- 0.34553 0.34639 0.35081 0.35137 0.35148 Eigenvalues --- 0.35286 0.35348 0.35646 0.36546 0.41467 Eigenvalues --- 0.41952 0.46408 0.47102 0.50835 0.67059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.88223213D-04 EMin= 6.23958548D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01984293 RMS(Int)= 0.00029312 Iteration 2 RMS(Cart)= 0.00038453 RMS(Int)= 0.00003998 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003998 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52989 -0.00007 0.00000 -0.00019 -0.00019 2.52970 R2 2.83997 0.00000 0.00000 -0.00003 -0.00003 2.83994 R3 2.06391 -0.00003 0.00000 -0.00004 -0.00004 2.06387 R4 2.84633 -0.00048 0.00000 -0.00181 -0.00181 2.84451 R5 2.06660 -0.00004 0.00000 0.00002 0.00002 2.06662 R6 2.08030 -0.00002 0.00000 0.00000 0.00000 2.08030 R7 2.91832 -0.00148 0.00000 -0.00037 -0.00037 2.91795 R8 3.64021 0.00078 0.00000 0.00031 0.00031 3.64052 R9 2.07351 0.00006 0.00000 -0.00013 -0.00013 2.07337 R10 2.06947 -0.00003 0.00000 0.00020 0.00020 2.06967 R11 2.07415 -0.00016 0.00000 0.00002 0.00002 2.07417 R12 3.57902 0.00014 0.00000 0.00023 0.00023 3.57925 R13 3.57688 -0.00002 0.00000 -0.00004 -0.00004 3.57685 R14 3.58387 0.00006 0.00000 -0.00021 -0.00021 3.58366 R15 2.07190 0.00003 0.00000 -0.00001 -0.00001 2.07190 R16 2.07164 0.00000 0.00000 0.00004 0.00004 2.07167 R17 2.07159 0.00000 0.00000 0.00001 0.00001 2.07160 R18 2.07182 -0.00002 0.00000 -0.00006 -0.00006 2.07176 R19 2.07230 0.00002 0.00000 0.00000 0.00000 2.07230 R20 2.07029 -0.00002 0.00000 0.00014 0.00014 2.07043 R21 2.66200 0.00003 0.00000 0.00001 0.00001 2.66201 R22 2.65816 0.00002 0.00000 0.00008 0.00008 2.65824 R23 2.63629 0.00001 0.00000 -0.00003 -0.00003 2.63626 R24 2.05763 0.00001 0.00000 0.00001 0.00001 2.05764 R25 2.63914 -0.00001 0.00000 0.00001 0.00001 2.63915 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63637 0.00000 0.00000 -0.00001 -0.00001 2.63636 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63970 0.00000 0.00000 -0.00001 -0.00001 2.63969 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05523 0.00000 0.00000 0.00003 0.00003 2.05526 R32 2.07677 -0.00002 0.00000 -0.00010 -0.00010 2.07667 R33 2.07658 -0.00005 0.00000 -0.00012 -0.00012 2.07646 R34 2.07056 -0.00003 0.00000 -0.00010 -0.00010 2.07046 A1 2.18383 -0.00001 0.00000 0.00022 0.00022 2.18405 A2 2.07362 0.00000 0.00000 -0.00045 -0.00045 2.07317 A3 2.02565 0.00001 0.00000 0.00028 0.00028 2.02592 A4 2.20918 -0.00003 0.00000 -0.00106 -0.00117 2.20801 A5 2.06135 -0.00002 0.00000 0.00003 -0.00008 2.06127 A6 2.01264 0.00005 0.00000 0.00116 0.00105 2.01369 A7 1.89286 0.00016 0.00000 -0.00029 -0.00070 1.89216 A8 1.95255 -0.00042 0.00000 -0.00783 -0.00789 1.94466 A9 1.91976 0.00035 0.00000 0.00919 0.00915 1.92891 A10 1.91174 -0.00107 0.00000 -0.02478 -0.02483 1.88690 A11 1.82147 0.00087 0.00000 0.02518 0.02516 1.84663 A12 1.95987 0.00018 0.00000 0.00028 0.00036 1.96023 A13 1.93802 0.00026 0.00000 -0.00006 -0.00006 1.93796 A14 1.94588 -0.00007 0.00000 -0.00022 -0.00022 1.94567 A15 1.94323 -0.00052 0.00000 -0.00033 -0.00033 1.94291 A16 1.88519 -0.00002 0.00000 0.00058 0.00058 1.88577 A17 1.87092 0.00013 0.00000 0.00005 0.00005 1.87097 A18 1.87738 0.00024 0.00000 0.00001 0.00001 1.87740 A19 1.91950 0.00028 0.00000 0.00164 0.00164 1.92114 A20 1.90917 -0.00020 0.00000 -0.00250 -0.00250 1.90667 A21 1.90099 -0.00002 0.00000 -0.00017 -0.00017 1.90082 A22 1.91273 -0.00001 0.00000 0.00023 0.00023 1.91296 A23 1.91984 -0.00011 0.00000 -0.00044 -0.00044 1.91940 A24 1.90143 0.00007 0.00000 0.00122 0.00122 1.90264 A25 1.94254 0.00017 0.00000 -0.00022 -0.00022 1.94232 A26 1.92385 -0.00003 0.00000 0.00087 0.00087 1.92472 A27 1.96365 -0.00006 0.00000 -0.00014 -0.00014 1.96351 A28 1.87524 -0.00006 0.00000 -0.00037 -0.00037 1.87487 A29 1.87892 -0.00005 0.00000 -0.00004 -0.00004 1.87888 A30 1.87606 0.00002 0.00000 -0.00013 -0.00013 1.87594 A31 1.93308 -0.00008 0.00000 0.00142 0.00142 1.93450 A32 1.95131 0.00007 0.00000 -0.00055 -0.00055 1.95077 A33 1.93621 0.00001 0.00000 -0.00058 -0.00058 1.93564 A34 1.87501 -0.00001 0.00000 0.00009 0.00009 1.87510 A35 1.88710 0.00004 0.00000 0.00036 0.00036 1.88746 A36 1.87840 -0.00003 0.00000 -0.00075 -0.00076 1.87765 A37 2.10329 0.00005 0.00000 0.00003 0.00003 2.10333 A38 2.13403 -0.00002 0.00000 -0.00004 -0.00004 2.13398 A39 2.04583 -0.00003 0.00000 0.00000 0.00000 2.04583 A40 2.12267 0.00002 0.00000 -0.00006 -0.00006 2.12262 A41 2.09200 0.00001 0.00000 -0.00001 -0.00001 2.09199 A42 2.06851 -0.00003 0.00000 0.00007 0.00007 2.06858 A43 2.09389 0.00000 0.00000 0.00006 0.00006 2.09395 A44 2.09377 0.00000 0.00000 -0.00003 -0.00003 2.09374 A45 2.09552 0.00000 0.00000 -0.00003 -0.00003 2.09549 A46 2.08742 0.00000 0.00000 0.00001 0.00001 2.08743 A47 2.09745 0.00000 0.00000 -0.00001 -0.00001 2.09744 A48 2.09832 0.00000 0.00000 -0.00001 -0.00001 2.09831 A49 2.09503 0.00001 0.00000 -0.00005 -0.00005 2.09499 A50 2.09563 0.00000 0.00000 0.00004 0.00004 2.09567 A51 2.09252 0.00000 0.00000 0.00001 0.00001 2.09253 A52 2.12152 0.00001 0.00000 0.00003 0.00003 2.12155 A53 2.09036 0.00000 0.00000 0.00010 0.00010 2.09045 A54 2.07130 -0.00001 0.00000 -0.00012 -0.00012 2.07118 A55 1.94617 0.00015 0.00000 0.00002 0.00002 1.94620 A56 1.94493 -0.00017 0.00000 -0.00035 -0.00035 1.94458 A57 1.94528 0.00002 0.00000 0.00010 0.00010 1.94538 A58 1.85802 0.00001 0.00000 0.00010 0.00010 1.85812 A59 1.88237 -0.00005 0.00000 0.00011 0.00011 1.88247 A60 1.88320 0.00004 0.00000 0.00004 0.00004 1.88323 D1 -3.13524 0.00031 0.00000 0.01665 0.01664 -3.11859 D2 0.01168 -0.00002 0.00000 -0.01220 -0.01219 -0.00052 D3 0.02163 0.00014 0.00000 0.01187 0.01186 0.03349 D4 -3.11464 -0.00018 0.00000 -0.01698 -0.01698 -3.13162 D5 2.11385 -0.00007 0.00000 -0.00526 -0.00526 2.10859 D6 -2.09577 -0.00007 0.00000 -0.00536 -0.00536 -2.10113 D7 0.00914 -0.00012 0.00000 -0.00548 -0.00548 0.00366 D8 -1.04264 0.00009 0.00000 -0.00060 -0.00060 -1.04324 D9 1.03092 0.00009 0.00000 -0.00070 -0.00070 1.03022 D10 3.13583 0.00004 0.00000 -0.00082 -0.00082 3.13501 D11 -0.26181 -0.00070 0.00000 0.00000 0.00000 -0.26181 D12 -2.37221 0.00079 0.00000 0.03604 0.03604 -2.33617 D13 1.72016 0.00060 0.00000 0.03450 0.03451 1.75467 D14 2.87459 -0.00038 0.00000 0.02815 0.02815 2.90274 D15 0.76419 0.00111 0.00000 0.06419 0.06419 0.82838 D16 -1.42662 0.00092 0.00000 0.06265 0.06266 -1.36396 D17 1.03612 -0.00039 0.00000 -0.00664 -0.00657 1.02955 D18 3.13925 -0.00029 0.00000 -0.00609 -0.00603 3.13323 D19 -1.04717 -0.00038 0.00000 -0.00645 -0.00638 -1.05355 D20 -1.06330 0.00039 0.00000 0.01543 0.01535 -1.04795 D21 1.03983 0.00050 0.00000 0.01597 0.01589 1.05573 D22 3.13660 0.00040 0.00000 0.01562 0.01554 -3.13105 D23 -3.07850 -0.00011 0.00000 -0.00028 -0.00027 -3.07877 D24 -0.97537 -0.00001 0.00000 0.00026 0.00028 -0.97509 D25 1.12140 -0.00011 0.00000 -0.00009 -0.00008 1.12132 D26 1.02714 -0.00033 0.00000 -0.00125 -0.00131 1.02583 D27 -1.07439 -0.00036 0.00000 -0.00099 -0.00104 -1.07543 D28 3.13229 -0.00031 0.00000 -0.00089 -0.00095 3.13134 D29 3.05450 0.00048 0.00000 0.01605 0.01611 3.07061 D30 0.95297 0.00045 0.00000 0.01632 0.01638 0.96935 D31 -1.12353 0.00050 0.00000 0.01641 0.01647 -1.10706 D32 -1.15949 -0.00018 0.00000 0.00180 0.00179 -1.15770 D33 3.02216 -0.00021 0.00000 0.00206 0.00206 3.02422 D34 0.94566 -0.00016 0.00000 0.00216 0.00215 0.94782 D35 3.12851 0.00005 0.00000 -0.00254 -0.00254 3.12597 D36 -1.07574 0.00007 0.00000 -0.00258 -0.00258 -1.07832 D37 1.01798 0.00003 0.00000 -0.00223 -0.00223 1.01575 D38 -1.05529 -0.00003 0.00000 -0.00446 -0.00446 -1.05975 D39 1.02364 -0.00001 0.00000 -0.00449 -0.00449 1.01915 D40 3.11737 -0.00005 0.00000 -0.00415 -0.00415 3.11322 D41 1.03476 -0.00003 0.00000 -0.00308 -0.00308 1.03168 D42 3.11369 -0.00001 0.00000 -0.00312 -0.00312 3.11057 D43 -1.07577 -0.00004 0.00000 -0.00278 -0.00278 -1.07854 D44 3.10127 0.00012 0.00000 0.00063 0.00063 3.10190 D45 -1.09141 0.00010 0.00000 0.00134 0.00134 -1.09007 D46 1.00553 0.00011 0.00000 -0.00038 -0.00038 1.00514 D47 0.99561 -0.00009 0.00000 0.00002 0.00002 0.99564 D48 3.08611 -0.00011 0.00000 0.00074 0.00074 3.08684 D49 -1.10014 -0.00010 0.00000 -0.00099 -0.00099 -1.10112 D50 -1.10568 0.00001 0.00000 -0.00033 -0.00033 -1.10601 D51 0.98482 -0.00001 0.00000 0.00038 0.00038 0.98520 D52 3.08176 0.00000 0.00000 -0.00134 -0.00134 3.08042 D53 1.15051 -0.00016 0.00000 0.00135 0.00135 1.15186 D54 -1.98202 -0.00015 0.00000 0.00187 0.00187 -1.98015 D55 -3.02773 0.00010 0.00000 0.00299 0.00299 -3.02474 D56 0.12293 0.00011 0.00000 0.00350 0.00350 0.12643 D57 -0.93083 0.00006 0.00000 0.00376 0.00376 -0.92706 D58 2.21983 0.00007 0.00000 0.00428 0.00428 2.22411 D59 -3.13225 0.00001 0.00000 0.00070 0.00070 -3.13155 D60 0.01161 0.00001 0.00000 0.00087 0.00087 0.01248 D61 0.00072 0.00000 0.00000 0.00021 0.00021 0.00093 D62 -3.13861 0.00001 0.00000 0.00038 0.00038 -3.13822 D63 3.13398 -0.00001 0.00000 -0.00072 -0.00072 3.13326 D64 -0.01017 -0.00001 0.00000 -0.00062 -0.00062 -0.01079 D65 0.00117 0.00000 0.00000 -0.00022 -0.00022 0.00095 D66 3.14021 0.00000 0.00000 -0.00012 -0.00012 3.14009 D67 -0.00161 0.00000 0.00000 -0.00009 -0.00009 -0.00169 D68 -3.14141 0.00000 0.00000 -0.00003 -0.00003 -3.14144 D69 3.13775 -0.00001 0.00000 -0.00025 -0.00025 3.13750 D70 -0.00205 0.00000 0.00000 -0.00020 -0.00020 -0.00225 D71 0.00060 0.00000 0.00000 -0.00004 -0.00004 0.00055 D72 -3.14035 0.00000 0.00000 -0.00006 -0.00006 -3.14041 D73 3.14039 0.00000 0.00000 -0.00010 -0.00010 3.14030 D74 -0.00055 0.00000 0.00000 -0.00011 -0.00011 -0.00067 D75 0.00126 0.00000 0.00000 0.00003 0.00003 0.00129 D76 -3.14026 0.00000 0.00000 0.00008 0.00008 -3.14017 D77 -3.14098 0.00000 0.00000 0.00005 0.00005 -3.14093 D78 0.00069 0.00000 0.00000 0.00010 0.00010 0.00079 D79 -0.00217 0.00000 0.00000 0.00010 0.00010 -0.00207 D80 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D81 3.13934 0.00000 0.00000 0.00006 0.00006 3.13939 D82 0.00027 0.00000 0.00000 -0.00004 -0.00004 0.00023 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.098459 0.001800 NO RMS Displacement 0.019843 0.001200 NO Predicted change in Energy=-1.463709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011440 0.552522 -0.047838 2 6 0 0.219319 -0.022839 1.142857 3 6 0 1.432021 0.144306 2.018756 4 1 0 2.236239 0.594712 1.416899 5 6 0 1.934776 -1.215109 2.551212 6 1 0 2.192903 -1.890304 1.725808 7 1 0 2.822190 -1.095417 3.181831 8 1 0 1.166101 -1.717038 3.152823 9 14 0 1.073098 1.397831 3.436918 10 6 0 -0.387881 0.796604 4.481678 11 1 0 -0.599534 1.488483 5.305450 12 1 0 -1.293242 0.731424 3.866936 13 1 0 -0.212994 -0.194398 4.916510 14 6 0 0.665300 3.087497 2.687670 15 1 0 0.416853 3.812184 3.471916 16 1 0 1.510029 3.495002 2.119393 17 1 0 -0.189100 3.016700 2.005482 18 6 0 2.621058 1.559772 4.520381 19 6 0 3.802111 2.124655 4.000395 20 6 0 4.957454 2.244132 4.773097 21 6 0 4.960401 1.799843 6.097116 22 6 0 3.803827 1.237510 6.637879 23 6 0 2.652199 1.119833 5.856132 24 1 0 1.762954 0.678368 6.300221 25 1 0 3.797175 0.890289 7.668250 26 1 0 5.858548 1.892366 6.702513 27 1 0 5.854334 2.684698 4.344390 28 1 0 3.825022 2.482283 2.972197 29 6 0 -1.225462 0.385645 -0.884934 30 1 0 -1.716284 1.350259 -1.075343 31 1 0 -0.989319 -0.043137 -1.868691 32 1 0 -1.953944 -0.271514 -0.397202 33 1 0 0.792643 1.190108 -0.467367 34 1 0 -0.566362 -0.666641 1.548078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338659 0.000000 3 C 2.540768 1.505251 0.000000 4 H 2.664013 2.127072 1.100846 0.000000 5 C 3.684943 2.519478 1.544113 2.157081 0.000000 6 H 3.724513 2.778901 2.191894 2.504518 1.097182 7 H 4.587677 3.476029 2.195957 2.512938 1.095221 8 H 4.090034 2.794042 2.195774 3.082664 1.097602 9 Si 3.739678 2.830187 1.926482 2.465435 2.890402 10 C 4.553630 3.491118 3.131057 4.039756 3.628832 11 H 5.468730 4.503531 4.091013 4.895024 4.617138 12 H 4.130334 3.205832 3.344777 4.298675 3.992521 13 H 5.025238 3.802208 3.349295 4.343813 3.354013 14 C 3.786375 3.501361 3.114109 3.208844 4.488052 15 H 4.814397 4.491206 4.073765 4.229111 5.331553 16 H 3.949791 3.872307 3.353114 3.071247 4.748897 17 H 3.213800 3.185863 3.298311 3.477746 4.766223 18 C 5.356612 4.436291 3.110544 3.272770 3.471106 19 C 5.764458 5.060993 3.669605 3.386315 4.091588 20 C 7.110979 6.384961 4.942099 4.624896 5.102912 21 C 7.988021 7.095400 5.641213 5.547776 5.551376 22 C 7.716879 6.680752 5.306304 5.489003 5.119526 23 C 6.492482 5.425824 4.143181 4.489495 4.109641 24 H 6.586463 5.428896 4.327319 4.906916 4.203552 25 H 8.601389 7.497707 6.169865 6.450060 5.838263 26 H 9.030564 8.147312 6.677383 6.537793 6.502745 27 H 7.614279 7.023814 5.605267 5.101848 5.812651 28 H 5.233354 4.756387 3.478741 2.916523 4.173844 29 C 1.502832 2.523130 3.943586 4.162393 4.935242 30 H 2.162679 3.248440 4.575980 4.733345 5.750065 31 H 2.161442 3.245094 4.583695 4.648245 5.427651 32 H 2.159590 2.675200 4.180253 4.647467 4.970479 33 H 1.092152 2.095891 2.771879 2.447228 4.025091 34 H 2.089776 1.093609 2.207420 3.076165 2.750052 6 7 8 9 10 6 H 0.000000 7 H 1.774218 0.000000 8 H 1.766555 1.769148 0.000000 9 Si 3.872169 3.056253 3.129180 0.000000 10 C 4.634084 3.946378 3.240233 1.894058 0.000000 11 H 5.659306 4.784819 4.245778 2.509447 1.096400 12 H 4.859125 4.554503 3.543063 2.495712 1.096283 13 H 4.341085 3.610165 2.707568 2.525553 1.096244 14 C 5.295021 4.732139 4.852909 1.892786 3.094485 15 H 6.222669 5.473056 5.588871 2.502195 3.280386 16 H 5.442678 4.891062 5.324624 2.514936 4.057561 17 H 5.461761 5.230790 5.055812 2.502576 3.331648 18 C 4.460491 2.980302 3.837264 1.896391 3.104454 19 C 4.887043 3.463980 4.735560 2.879808 4.421694 20 C 5.832862 4.271308 5.717562 4.194022 5.545526 21 C 6.354885 4.631777 5.952648 4.727514 5.676287 22 C 6.042081 4.283740 5.275658 4.210551 4.734344 23 C 5.131419 3.476797 4.190967 2.902317 3.351967 24 H 5.263857 3.740675 4.000039 3.031837 2.819073 25 H 6.754111 5.002158 5.840358 5.057902 5.260961 26 H 7.246595 5.526438 6.902692 5.814569 6.719425 27 H 6.418231 4.983443 6.540232 5.033860 6.522958 28 H 4.830820 3.721499 4.973609 2.994176 4.782112 29 C 4.866326 5.925842 5.142405 4.998629 5.447104 30 H 5.799089 6.686000 5.966057 5.305036 5.740354 31 H 5.143829 6.414255 5.715189 5.871919 6.433823 32 H 4.931936 6.024927 4.942358 5.162380 5.234205 33 H 4.032329 4.760182 4.657976 3.919852 5.103089 34 H 3.023653 3.786196 2.584563 3.243083 3.283131 11 12 13 14 15 11 H 0.000000 12 H 1.767397 0.000000 13 H 1.769965 1.767962 0.000000 14 C 3.318045 3.282930 4.063245 0.000000 15 H 3.129612 3.545637 4.305375 1.096330 0.000000 16 H 4.315939 4.306924 4.940075 1.096616 1.767754 17 H 3.659739 3.147479 4.334259 1.095624 1.774937 18 C 3.315664 4.053998 3.356469 3.085087 3.321319 19 C 4.634906 5.284082 4.726345 3.534104 3.819294 20 C 5.633340 6.494660 5.718438 4.845911 4.976837 21 C 5.624638 6.724825 5.668760 5.632962 5.620054 22 C 4.607379 5.823604 4.598731 5.373728 5.303193 23 C 3.318571 4.435568 3.289289 4.225946 4.234384 24 H 2.688346 3.906921 2.565297 4.478758 4.430813 25 H 5.027097 6.355122 4.982979 6.280330 6.129703 26 H 6.619798 7.780513 6.663934 6.672115 6.613206 27 H 6.633775 7.425031 6.740102 5.461963 5.621266 28 H 5.099843 5.482946 5.220206 3.229719 3.692420 29 C 6.318930 4.764915 5.917625 4.861941 5.781047 30 H 6.479256 4.998804 6.367743 4.780188 5.593649 31 H 7.346161 5.795664 6.831142 5.770533 6.735199 32 H 6.119825 4.430043 5.592172 5.259261 6.104698 33 H 5.945805 4.831924 5.649274 3.683824 4.747047 34 H 4.331685 2.803576 3.419680 4.112081 4.972699 16 17 18 19 20 16 H 0.000000 17 H 1.768838 0.000000 18 C 3.277841 4.042814 0.000000 19 C 3.266444 4.550295 1.408674 0.000000 20 C 4.526760 5.894367 2.447644 1.395049 0.000000 21 C 5.531808 6.688764 2.831298 2.417308 1.396577 22 C 5.547476 6.369308 2.446751 2.782688 2.412790 23 C 4.572658 5.147678 1.406680 2.403274 2.784101 24 H 5.047447 5.265273 2.163573 3.396926 3.871506 25 H 6.542582 7.244236 3.426447 3.869993 3.400154 26 H 6.517901 7.739526 3.918374 3.403577 2.158322 27 H 4.947746 6.488744 3.427900 2.154901 1.087327 28 H 2.666846 4.163330 2.167355 1.088859 2.140644 29 C 5.116345 4.043636 6.737338 7.222678 8.584622 30 H 5.021490 3.821099 7.082977 7.537604 8.918634 31 H 5.888123 5.001217 7.511616 7.880564 9.203752 32 H 5.702544 4.438459 6.961816 7.629722 8.990433 33 H 3.538151 3.227265 5.325165 5.467282 6.776362 34 H 4.685837 3.730756 4.893990 5.734870 7.027509 21 22 23 24 25 21 C 0.000000 22 C 1.395100 0.000000 23 C 2.418322 1.396862 0.000000 24 H 3.394499 2.142852 1.087594 0.000000 25 H 2.156118 1.087323 2.155790 2.460583 0.000000 26 H 1.087076 2.157520 3.404973 4.290631 2.487180 27 H 2.157343 3.399856 3.871413 4.958832 4.301145 28 H 3.394102 3.871322 3.398363 4.310682 4.958642 29 C 9.434716 9.089122 7.811354 7.787347 9.931692 30 H 9.809404 9.485680 8.196468 8.182633 10.346991 31 H 10.111865 9.847641 8.618935 8.650243 10.711445 32 H 9.709524 9.215284 7.890284 7.718360 9.973799 33 H 7.799642 7.717124 6.591626 6.855920 8.677867 34 H 7.571155 6.973551 5.666564 5.460551 7.676001 26 27 28 29 30 26 H 0.000000 27 H 2.487679 0.000000 28 H 4.289345 2.458046 0.000000 29 C 10.489173 9.096976 6.691841 0.000000 30 H 10.870464 9.405769 6.954864 1.098927 0.000000 31 H 11.140242 9.637378 7.279411 1.098816 1.760520 32 H 10.776055 9.601619 7.234135 1.095640 1.773839 33 H 8.807028 7.141955 4.763995 2.212299 2.586502 34 H 8.625322 7.763772 5.588210 2.731532 3.503219 31 32 33 34 31 H 0.000000 32 H 1.774243 0.000000 33 H 2.580695 3.112073 0.000000 34 H 3.498851 2.421906 3.058828 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2320366 0.2982180 0.2947170 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.7250418794 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.001493 0.001924 0.000051 Rot= 1.000000 -0.000280 0.000020 -0.000401 Ang= -0.06 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943869079 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338540 -0.000616433 -0.000303171 2 6 -0.000605273 0.001015857 0.000505181 3 6 0.000493442 -0.001082438 -0.000384865 4 1 -0.000206041 0.000670266 0.000201937 5 6 0.000024980 -0.000041638 0.000026107 6 1 0.000005219 0.000023176 -0.000016921 7 1 0.000001227 -0.000003239 -0.000007531 8 1 0.000019561 -0.000004353 -0.000008776 9 14 0.000050183 -0.000022762 -0.000001658 10 6 0.000001262 -0.000026582 -0.000003409 11 1 -0.000004502 -0.000002542 0.000000159 12 1 0.000000671 -0.000001206 -0.000006664 13 1 -0.000004714 -0.000001410 -0.000003704 14 6 -0.000025021 0.000012111 -0.000005688 15 1 -0.000011586 -0.000002752 0.000007403 16 1 0.000001190 -0.000002032 0.000001570 17 1 0.000017766 0.000000613 0.000005893 18 6 -0.000002812 0.000007619 0.000012661 19 6 -0.000018658 0.000007935 0.000003652 20 6 0.000008336 0.000017864 0.000006451 21 6 -0.000003305 -0.000001368 0.000002232 22 6 -0.000008136 0.000011148 -0.000008625 23 6 -0.000009707 -0.000010593 -0.000003404 24 1 0.000000202 0.000001379 -0.000003673 25 1 -0.000003992 -0.000000019 0.000004056 26 1 -0.000005508 0.000007925 0.000006287 27 1 -0.000005056 0.000007690 0.000008366 28 1 0.000001759 -0.000003997 0.000012042 29 6 0.000014286 -0.000029444 -0.000028439 30 1 0.000007035 -0.000002796 0.000004361 31 1 0.000002641 0.000001459 -0.000007378 32 1 0.000005092 0.000000897 -0.000007177 33 1 -0.000040281 0.000034306 0.000001484 34 1 -0.000038803 0.000035360 -0.000008758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082438 RMS 0.000206637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576051 RMS 0.000071368 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 70 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-04 DEPred=-1.46D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 7.8780D-01 3.7380D-01 Trust test= 9.96D-01 RLast= 1.25D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00078 0.00150 0.00196 0.00250 Eigenvalues --- 0.00307 0.01181 0.01276 0.01985 0.02024 Eigenvalues --- 0.02063 0.02143 0.02190 0.02429 0.02455 Eigenvalues --- 0.02517 0.02642 0.02700 0.02749 0.03090 Eigenvalues --- 0.03139 0.03519 0.03646 0.03922 0.04280 Eigenvalues --- 0.04723 0.04829 0.05020 0.05270 0.05391 Eigenvalues --- 0.06961 0.07082 0.08409 0.08500 0.11178 Eigenvalues --- 0.11424 0.11638 0.12107 0.12199 0.12667 Eigenvalues --- 0.13005 0.13247 0.13359 0.13656 0.14087 Eigenvalues --- 0.14281 0.14565 0.14900 0.15045 0.15799 Eigenvalues --- 0.15909 0.16019 0.16045 0.16400 0.16567 Eigenvalues --- 0.16675 0.17010 0.17853 0.18657 0.18985 Eigenvalues --- 0.19544 0.19796 0.21490 0.21808 0.22289 Eigenvalues --- 0.27790 0.30679 0.31666 0.32590 0.33402 Eigenvalues --- 0.33665 0.33704 0.33812 0.33861 0.33934 Eigenvalues --- 0.34002 0.34049 0.34125 0.34174 0.34337 Eigenvalues --- 0.34553 0.34639 0.35081 0.35137 0.35148 Eigenvalues --- 0.35287 0.35348 0.35646 0.36547 0.41467 Eigenvalues --- 0.41952 0.46409 0.47102 0.50835 0.67059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.34206838D-06 EMin= 6.23973700D-04 Quartic linear search produced a step of 0.01096. Iteration 1 RMS(Cart)= 0.00778583 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52970 -0.00002 0.00000 -0.00003 -0.00003 2.52967 R2 2.83994 0.00001 0.00000 0.00009 0.00009 2.84003 R3 2.06387 -0.00001 0.00000 -0.00003 -0.00003 2.06384 R4 2.84451 0.00013 -0.00002 0.00042 0.00040 2.84491 R5 2.06662 0.00001 0.00000 0.00000 0.00000 2.06662 R6 2.08030 0.00001 0.00000 0.00002 0.00002 2.08032 R7 2.91795 0.00004 0.00000 0.00021 0.00021 2.91816 R8 3.64052 0.00000 0.00000 -0.00011 -0.00011 3.64042 R9 2.07337 0.00000 0.00000 -0.00002 -0.00002 2.07335 R10 2.06967 -0.00001 0.00000 -0.00005 -0.00004 2.06962 R11 2.07417 -0.00001 0.00000 -0.00001 -0.00001 2.07415 R12 3.57925 0.00000 0.00000 0.00006 0.00006 3.57931 R13 3.57685 0.00001 0.00000 0.00011 0.00011 3.57696 R14 3.58366 0.00000 0.00000 -0.00007 -0.00008 3.58358 R15 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R16 2.07167 0.00000 0.00000 -0.00005 -0.00005 2.07162 R17 2.07160 -0.00001 0.00000 0.00002 0.00002 2.07162 R18 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R19 2.07230 0.00000 0.00000 0.00001 0.00001 2.07231 R20 2.07043 -0.00002 0.00000 -0.00005 -0.00005 2.07038 R21 2.66201 0.00000 0.00000 0.00000 0.00000 2.66201 R22 2.65824 -0.00001 0.00000 -0.00003 -0.00003 2.65821 R23 2.63626 0.00001 0.00000 0.00002 0.00002 2.63628 R24 2.05764 -0.00001 0.00000 -0.00003 -0.00003 2.05761 R25 2.63915 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R27 2.63636 0.00000 0.00000 0.00000 0.00000 2.63635 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63969 -0.00001 0.00000 -0.00001 -0.00001 2.63968 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05526 0.00000 0.00000 -0.00002 -0.00002 2.05523 R32 2.07667 0.00000 0.00000 -0.00001 -0.00001 2.07666 R33 2.07646 0.00000 0.00000 0.00000 -0.00001 2.07646 R34 2.07046 0.00000 0.00000 -0.00002 -0.00003 2.07043 A1 2.18405 0.00000 0.00000 -0.00006 -0.00006 2.18398 A2 2.07317 0.00003 0.00000 0.00032 0.00032 2.07349 A3 2.02592 -0.00003 0.00000 -0.00026 -0.00025 2.02567 A4 2.20801 0.00004 -0.00001 0.00029 0.00028 2.20829 A5 2.06127 -0.00005 0.00000 -0.00033 -0.00034 2.06093 A6 2.01369 0.00001 0.00001 0.00004 0.00005 2.01374 A7 1.89216 0.00002 -0.00001 0.00014 0.00013 1.89229 A8 1.94466 0.00004 -0.00009 -0.00027 -0.00036 1.94430 A9 1.92891 -0.00008 0.00010 -0.00071 -0.00061 1.92830 A10 1.88690 0.00017 -0.00027 -0.00029 -0.00057 1.88634 A11 1.84663 -0.00020 0.00028 0.00047 0.00075 1.84738 A12 1.96023 0.00004 0.00000 0.00069 0.00069 1.96093 A13 1.93796 -0.00004 0.00000 -0.00042 -0.00042 1.93754 A14 1.94567 0.00001 0.00000 0.00000 0.00000 1.94566 A15 1.94291 0.00002 0.00000 0.00031 0.00031 1.94322 A16 1.88577 0.00001 0.00001 0.00011 0.00012 1.88589 A17 1.87097 0.00001 0.00000 0.00006 0.00007 1.87104 A18 1.87740 -0.00001 0.00000 -0.00007 -0.00007 1.87733 A19 1.92114 -0.00003 0.00002 -0.00045 -0.00044 1.92070 A20 1.90667 0.00000 -0.00003 -0.00057 -0.00059 1.90608 A21 1.90082 0.00004 0.00000 0.00127 0.00127 1.90209 A22 1.91296 0.00002 0.00000 0.00014 0.00014 1.91310 A23 1.91940 -0.00001 0.00000 -0.00021 -0.00021 1.91919 A24 1.90264 -0.00002 0.00001 -0.00018 -0.00016 1.90248 A25 1.94232 0.00000 0.00000 -0.00001 -0.00002 1.94230 A26 1.92472 -0.00001 0.00001 -0.00022 -0.00021 1.92450 A27 1.96351 0.00001 0.00000 0.00011 0.00011 1.96362 A28 1.87487 0.00000 0.00000 0.00008 0.00008 1.87495 A29 1.87888 0.00000 0.00000 -0.00001 -0.00001 1.87887 A30 1.87594 0.00000 0.00000 0.00006 0.00006 1.87600 A31 1.93450 0.00000 0.00002 0.00012 0.00013 1.93463 A32 1.95077 -0.00001 -0.00001 -0.00022 -0.00023 1.95054 A33 1.93564 0.00001 -0.00001 -0.00004 -0.00004 1.93560 A34 1.87510 0.00001 0.00000 0.00006 0.00006 1.87515 A35 1.88746 0.00000 0.00000 -0.00004 -0.00004 1.88742 A36 1.87765 0.00000 -0.00001 0.00014 0.00013 1.87777 A37 2.10333 0.00002 0.00000 0.00032 0.00032 2.10365 A38 2.13398 -0.00002 0.00000 -0.00031 -0.00031 2.13367 A39 2.04583 0.00000 0.00000 -0.00001 -0.00001 2.04583 A40 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A41 2.09199 0.00000 0.00000 0.00002 0.00002 2.09201 A42 2.06858 0.00000 0.00000 -0.00002 -0.00002 2.06856 A43 2.09395 -0.00001 0.00000 -0.00001 0.00000 2.09394 A44 2.09374 0.00001 0.00000 0.00001 0.00001 2.09375 A45 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A46 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 A47 2.09744 0.00000 0.00000 -0.00002 -0.00002 2.09742 A48 2.09831 0.00000 0.00000 0.00004 0.00004 2.09835 A49 2.09499 0.00001 0.00000 0.00001 0.00001 2.09500 A50 2.09567 0.00000 0.00000 0.00003 0.00003 2.09570 A51 2.09253 0.00000 0.00000 -0.00004 -0.00004 2.09249 A52 2.12155 0.00000 0.00000 0.00001 0.00001 2.12156 A53 2.09045 0.00000 0.00000 -0.00008 -0.00007 2.09038 A54 2.07118 0.00000 0.00000 0.00007 0.00007 2.07125 A55 1.94620 -0.00001 0.00000 -0.00009 -0.00009 1.94611 A56 1.94458 0.00001 0.00000 -0.00004 -0.00004 1.94454 A57 1.94538 0.00001 0.00000 0.00005 0.00005 1.94543 A58 1.85812 0.00000 0.00000 0.00001 0.00002 1.85814 A59 1.88247 0.00000 0.00000 0.00002 0.00002 1.88249 A60 1.88323 0.00000 0.00000 0.00004 0.00004 1.88327 D1 -3.11859 -0.00018 0.00018 -0.00116 -0.00098 -3.11958 D2 -0.00052 0.00012 -0.00013 -0.00108 -0.00121 -0.00173 D3 0.03349 -0.00019 0.00013 -0.00125 -0.00112 0.03237 D4 -3.13162 0.00011 -0.00019 -0.00116 -0.00135 -3.13296 D5 2.10859 0.00000 -0.00006 0.00014 0.00008 2.10868 D6 -2.10113 -0.00001 -0.00006 0.00008 0.00002 -2.10111 D7 0.00366 0.00000 -0.00006 0.00014 0.00008 0.00374 D8 -1.04324 0.00000 -0.00001 0.00023 0.00022 -1.04302 D9 1.03022 0.00000 -0.00001 0.00016 0.00015 1.03037 D10 3.13501 0.00001 -0.00001 0.00022 0.00021 3.13522 D11 -0.26181 0.00058 0.00000 0.00000 0.00000 -0.26180 D12 -2.33617 0.00032 0.00039 0.00043 0.00083 -2.33535 D13 1.75467 0.00030 0.00038 0.00026 0.00064 1.75532 D14 2.90274 0.00028 0.00031 -0.00008 0.00023 2.90297 D15 0.82838 0.00003 0.00070 0.00035 0.00105 0.82943 D16 -1.36396 0.00001 0.00069 0.00018 0.00087 -1.36309 D17 1.02955 0.00007 -0.00007 -0.00055 -0.00062 1.02893 D18 3.13323 0.00006 -0.00007 -0.00069 -0.00076 3.13247 D19 -1.05355 0.00007 -0.00007 -0.00056 -0.00063 -1.05418 D20 -1.04795 -0.00009 0.00017 -0.00038 -0.00021 -1.04816 D21 1.05573 -0.00010 0.00017 -0.00052 -0.00035 1.05538 D22 -3.13105 -0.00009 0.00017 -0.00039 -0.00022 -3.13127 D23 -3.07877 0.00003 0.00000 -0.00117 -0.00117 -3.07994 D24 -0.97509 0.00002 0.00000 -0.00131 -0.00131 -0.97640 D25 1.12132 0.00003 0.00000 -0.00118 -0.00118 1.12014 D26 1.02583 0.00004 -0.00001 -0.00709 -0.00711 1.01872 D27 -1.07543 0.00004 -0.00001 -0.00663 -0.00664 -1.08207 D28 3.13134 0.00004 -0.00001 -0.00683 -0.00684 3.12450 D29 3.07061 -0.00009 0.00018 -0.00702 -0.00684 3.06377 D30 0.96935 -0.00009 0.00018 -0.00655 -0.00637 0.96298 D31 -1.10706 -0.00009 0.00018 -0.00676 -0.00658 -1.11364 D32 -1.15770 0.00002 0.00002 -0.00672 -0.00670 -1.16439 D33 3.02422 0.00002 0.00002 -0.00625 -0.00622 3.01800 D34 0.94782 0.00002 0.00002 -0.00645 -0.00643 0.94139 D35 3.12597 0.00002 -0.00003 -0.00110 -0.00113 3.12484 D36 -1.07832 0.00001 -0.00003 -0.00116 -0.00119 -1.07950 D37 1.01575 0.00001 -0.00002 -0.00115 -0.00118 1.01457 D38 -1.05975 0.00001 -0.00005 -0.00200 -0.00205 -1.06179 D39 1.01915 0.00000 -0.00005 -0.00205 -0.00210 1.01705 D40 3.11322 0.00000 -0.00005 -0.00205 -0.00210 3.11112 D41 1.03168 -0.00001 -0.00003 -0.00226 -0.00229 1.02938 D42 3.11057 -0.00002 -0.00003 -0.00231 -0.00235 3.10823 D43 -1.07854 -0.00002 -0.00003 -0.00231 -0.00234 -1.08089 D44 3.10190 -0.00002 0.00001 -0.00556 -0.00555 3.09635 D45 -1.09007 -0.00002 0.00001 -0.00556 -0.00554 -1.09562 D46 1.00514 -0.00003 0.00000 -0.00556 -0.00556 0.99958 D47 0.99564 0.00000 0.00000 -0.00473 -0.00473 0.99090 D48 3.08684 0.00000 0.00001 -0.00473 -0.00472 3.08212 D49 -1.10112 0.00000 -0.00001 -0.00473 -0.00474 -1.10587 D50 -1.10601 0.00001 0.00000 -0.00445 -0.00445 -1.11046 D51 0.98520 0.00001 0.00000 -0.00445 -0.00445 0.98075 D52 3.08042 0.00001 -0.00001 -0.00445 -0.00447 3.07595 D53 1.15186 0.00001 0.00001 0.00033 0.00035 1.15221 D54 -1.98015 0.00000 0.00002 -0.00024 -0.00022 -1.98037 D55 -3.02474 0.00000 0.00003 0.00044 0.00048 -3.02427 D56 0.12643 -0.00001 0.00004 -0.00013 -0.00009 0.12634 D57 -0.92706 0.00000 0.00004 0.00037 0.00042 -0.92665 D58 2.22411 -0.00001 0.00005 -0.00020 -0.00015 2.22395 D59 -3.13155 -0.00001 0.00001 -0.00071 -0.00070 -3.13225 D60 0.01248 -0.00001 0.00001 -0.00078 -0.00077 0.01171 D61 0.00093 0.00000 0.00000 -0.00016 -0.00016 0.00077 D62 -3.13822 0.00000 0.00000 -0.00024 -0.00023 -3.13845 D63 3.13326 0.00001 -0.00001 0.00074 0.00073 3.13399 D64 -0.01079 0.00001 -0.00001 0.00057 0.00056 -0.01022 D65 0.00095 0.00000 0.00000 0.00018 0.00018 0.00113 D66 3.14009 0.00000 0.00000 0.00001 0.00001 3.14010 D67 -0.00169 0.00000 0.00000 0.00006 0.00006 -0.00164 D68 -3.14144 0.00000 0.00000 0.00004 0.00004 -3.14140 D69 3.13750 0.00000 0.00000 0.00013 0.00013 3.13762 D70 -0.00225 0.00000 0.00000 0.00011 0.00011 -0.00214 D71 0.00055 0.00000 0.00000 0.00003 0.00003 0.00059 D72 -3.14041 0.00000 0.00000 0.00011 0.00011 -3.14031 D73 3.14030 0.00000 0.00000 0.00006 0.00006 3.14035 D74 -0.00067 0.00000 0.00000 0.00013 0.00013 -0.00054 D75 0.00129 0.00000 0.00000 -0.00002 -0.00002 0.00127 D76 -3.14017 0.00000 0.00000 0.00002 0.00002 -3.14015 D77 -3.14093 0.00000 0.00000 -0.00009 -0.00009 -3.14102 D78 0.00079 0.00000 0.00000 -0.00005 -0.00005 0.00074 D79 -0.00207 0.00000 0.00000 -0.00009 -0.00009 -0.00216 D80 -3.14124 0.00000 0.00000 0.00007 0.00007 -3.14116 D81 3.13939 0.00000 0.00000 -0.00013 -0.00013 3.13926 D82 0.00023 0.00000 0.00000 0.00003 0.00003 0.00026 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.025404 0.001800 NO RMS Displacement 0.007784 0.001200 NO Predicted change in Energy=-6.927878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004383 0.550499 -0.046489 2 6 0 0.218486 -0.023449 1.143768 3 6 0 1.434240 0.147215 2.015107 4 1 0 2.235174 0.599223 1.410060 5 6 0 1.942653 -1.211108 2.545293 6 1 0 2.198678 -1.885291 1.718424 7 1 0 2.832588 -1.089316 3.171904 8 1 0 1.178060 -1.715191 3.150282 9 14 0 1.076161 1.399960 3.434095 10 6 0 -0.387442 0.799983 4.475956 11 1 0 -0.598306 1.490579 5.301012 12 1 0 -1.292152 0.738479 3.859927 13 1 0 -0.215566 -0.192417 4.908819 14 6 0 0.672088 3.090669 2.685036 15 1 0 0.418557 3.814110 3.468810 16 1 0 1.520173 3.499248 2.122552 17 1 0 -0.178126 3.020509 1.997611 18 6 0 2.622086 1.559513 4.520744 19 6 0 3.804897 2.123677 4.003987 20 6 0 4.958367 2.241978 4.779683 21 6 0 4.957609 1.797132 6.103516 22 6 0 3.799249 1.235396 6.641062 23 6 0 2.649542 1.118880 5.856330 24 1 0 1.758804 0.677937 6.297907 25 1 0 3.789661 0.887754 7.671270 26 1 0 5.854260 1.888836 6.711250 27 1 0 5.856669 2.682040 4.353446 28 1 0 3.830745 2.481607 2.975982 29 6 0 -1.234990 0.378819 -0.879032 30 1 0 -1.729727 1.341658 -1.068253 31 1 0 -1.000877 -0.049752 -1.863363 32 1 0 -1.959478 -0.280495 -0.388297 33 1 0 0.781621 1.190679 -0.469374 34 1 0 -0.564212 -0.668736 1.552388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338644 0.000000 3 C 2.541123 1.505462 0.000000 4 H 2.664645 2.127360 1.100859 0.000000 5 C 3.684763 2.519436 1.544222 2.156762 0.000000 6 H 3.723294 2.778101 2.191681 2.503843 1.097171 7 H 4.587569 3.476052 2.196034 2.512402 1.095198 8 H 4.090258 2.794436 2.196088 3.082592 1.097594 9 Si 3.739620 2.829717 1.926426 2.466011 2.891099 10 C 4.546237 3.485493 3.130560 4.039571 3.633357 11 H 5.462852 4.499123 4.090604 4.895164 4.620560 12 H 4.120245 3.200013 3.344572 4.296890 3.999139 13 H 5.015514 3.793753 3.348250 4.344437 3.358853 14 C 3.789395 3.504139 3.113455 3.205636 4.487666 15 H 4.814563 4.491404 4.073203 4.227771 5.331844 16 H 3.962004 3.880954 3.354856 3.070671 4.748121 17 H 3.211324 3.186225 3.294821 3.468697 4.764896 18 C 5.360046 4.437007 3.111877 3.278447 3.469924 19 C 5.772793 5.064913 3.671792 3.393589 4.088585 20 C 7.120042 6.388936 4.944733 4.633442 5.100082 21 C 7.994442 7.097387 5.643708 5.556543 5.549812 22 C 7.719678 6.680329 5.308188 5.496766 5.119341 23 C 6.493319 5.424315 4.144404 4.495672 4.109927 24 H 6.583736 5.424912 4.327745 4.911636 4.205282 25 H 8.602666 7.496123 6.171595 6.457742 5.838861 26 H 9.037657 8.149579 6.680088 6.547023 6.501194 27 H 7.625755 7.029282 5.608123 5.110467 5.809091 28 H 5.244574 4.762429 3.480791 2.922556 4.169716 29 C 1.502880 2.523119 3.943915 4.162998 4.934701 30 H 2.162654 3.248398 4.576515 4.734309 5.749844 31 H 2.161454 3.245054 4.583789 4.648493 5.426727 32 H 2.159660 2.675224 4.180503 4.647912 4.969770 33 H 1.092137 2.096057 2.772612 2.448450 4.025518 34 H 2.089555 1.093609 2.207644 3.076449 2.750345 6 7 8 9 10 6 H 0.000000 7 H 1.774267 0.000000 8 H 1.766582 1.769081 0.000000 9 Si 3.872525 3.057823 3.129712 0.000000 10 C 4.637100 3.954566 3.245659 1.894090 0.000000 11 H 5.661675 4.791659 4.249480 2.509468 1.096405 12 H 4.863753 4.563736 3.553313 2.495555 1.096255 13 H 4.344308 3.621124 2.711731 2.525675 1.096253 14 C 5.293864 4.730442 4.854765 1.892845 3.094711 15 H 6.222206 5.473508 5.590301 2.502352 3.278557 16 H 5.442146 4.886563 5.325753 2.514817 4.057528 17 H 5.458389 5.228195 5.059125 2.502579 3.334178 18 C 4.460824 2.979929 3.832370 1.896351 3.104215 19 C 4.886262 3.458478 4.729269 2.880025 4.421608 20 C 5.832799 4.266311 5.710066 4.194177 5.545202 21 C 6.356176 4.630512 5.944997 4.727493 5.675634 22 C 6.044244 4.286464 5.268979 4.210336 4.733461 23 C 5.133283 3.480773 4.185679 2.902026 3.351179 24 H 5.266430 3.748078 3.996481 3.031293 2.817937 25 H 6.757025 5.006904 5.833962 5.057577 5.259841 26 H 7.248147 5.525112 6.894660 5.814548 6.718703 27 H 6.417535 4.976368 6.532428 5.034103 6.522734 28 H 4.828550 3.712977 4.967920 2.994589 4.782351 29 C 4.864467 5.925428 5.142281 4.998721 5.437978 30 H 5.797511 6.686052 5.966204 5.305426 5.730043 31 H 5.141552 6.413273 5.714726 5.871867 6.425365 32 H 4.929898 6.024377 4.942068 5.162336 5.224910 33 H 4.031886 4.760646 4.658665 3.920156 5.096630 34 H 3.023431 3.786551 2.585313 3.242090 3.276527 11 12 13 14 15 11 H 0.000000 12 H 1.767428 0.000000 13 H 1.769967 1.767987 0.000000 14 C 3.319265 3.281982 4.063471 0.000000 15 H 3.128861 3.541046 4.304416 1.096333 0.000000 16 H 4.315705 4.306912 4.940088 1.096619 1.767797 17 H 3.664655 3.149117 4.335831 1.095599 1.774897 18 C 3.314287 4.053645 3.357399 3.084924 3.323449 19 C 4.633712 5.283884 4.727275 3.534006 3.822470 20 C 5.631430 6.494262 5.719487 4.845618 4.979946 21 C 5.621938 6.724132 5.669863 5.632489 5.622532 22 C 4.604275 5.822714 4.599789 5.373204 5.304906 23 C 3.315880 4.434781 3.290307 4.225563 4.235777 24 H 2.685173 3.905860 2.566167 4.478288 4.431211 25 H 5.023523 6.354010 4.983949 6.279700 6.130952 26 H 6.616872 7.779753 6.665070 6.671560 6.615660 27 H 6.632056 7.424731 6.741141 5.461726 5.624698 28 H 5.099450 5.483058 5.221005 3.229972 3.696142 29 C 6.311443 4.752931 5.904638 4.867613 5.782661 30 H 6.470690 4.984201 6.353854 4.786954 5.595809 31 H 7.339138 5.784652 6.819056 5.774858 6.736193 32 H 6.112097 4.419393 5.577493 5.266427 6.107218 33 H 5.940664 4.821604 5.642012 3.684055 4.745892 34 H 4.326198 2.799087 3.407941 4.116364 4.973370 16 17 18 19 20 16 H 0.000000 17 H 1.768903 0.000000 18 C 3.275380 4.042511 0.000000 19 C 3.263734 4.549101 1.408673 0.000000 20 C 4.523522 5.893181 2.447655 1.395060 0.000000 21 C 5.528222 6.688114 2.831306 2.417313 1.396575 22 C 5.544020 6.369284 2.446735 2.782668 2.412777 23 C 4.569762 5.147971 1.406663 2.403255 2.784095 24 H 5.044832 5.266107 2.163502 3.396871 3.871490 25 H 6.539018 7.244472 3.426413 3.869975 3.400157 26 H 6.514130 7.738782 3.918382 3.403574 2.158306 27 H 4.944686 6.487161 3.427912 2.154916 1.087327 28 H 2.665086 4.161570 2.167349 1.088841 2.140628 29 C 5.132008 4.046056 6.740078 7.231103 8.593607 30 H 5.039670 3.824334 7.086792 7.547928 8.929699 31 H 5.902425 5.001055 7.514813 7.889553 9.213831 32 H 5.718286 4.445492 6.962402 7.635457 8.995969 33 H 3.548666 3.217982 5.331475 5.479200 6.789922 34 H 4.694874 3.736016 4.891700 5.735592 7.027558 21 22 23 24 25 21 C 0.000000 22 C 1.395098 0.000000 23 C 2.418325 1.396856 0.000000 24 H 3.394516 2.142880 1.087583 0.000000 25 H 2.156136 1.087325 2.155759 2.460596 0.000000 26 H 1.087076 2.157540 3.404987 4.290675 2.487241 27 H 2.157341 3.399845 3.871407 4.958816 4.301156 28 H 3.394082 3.871285 3.398333 4.310609 4.958607 29 C 9.440120 9.090055 7.810402 7.782077 9.930448 30 H 9.816424 9.487592 8.196187 8.177449 10.346445 31 H 10.118582 9.849775 8.618870 8.645906 10.711555 32 H 9.711141 9.212641 7.886487 7.710352 9.968652 33 H 7.810861 7.724402 6.596121 6.856667 8.683902 34 H 7.568604 6.968509 5.661069 5.452511 7.669393 26 27 28 29 30 26 H 0.000000 27 H 2.487654 0.000000 28 H 4.289314 2.458037 0.000000 29 C 10.495237 9.109077 6.704068 0.000000 30 H 10.878278 9.420448 6.969517 1.098922 0.000000 31 H 11.147871 9.650769 7.291887 1.098813 1.760524 32 H 10.777943 9.610041 7.243912 1.095627 1.773840 33 H 8.819323 7.158202 4.778507 2.212161 2.586178 34 H 8.622750 7.765393 5.591684 2.731138 3.502552 31 32 33 34 31 H 0.000000 32 H 1.774254 0.000000 33 H 2.580538 3.112001 0.000000 34 H 3.498739 2.421519 3.058793 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2346325 0.2979874 0.2945458 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.6922931330 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000740 0.000413 -0.000127 Rot= 1.000000 0.000040 0.000086 0.000135 Ang= 0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943869725 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323824 -0.000585472 -0.000340969 2 6 -0.000557765 0.001044447 0.000550593 3 6 0.000480174 -0.001165655 -0.000427788 4 1 -0.000248574 0.000708087 0.000203334 5 6 0.000003889 -0.000005961 0.000013666 6 1 0.000009164 0.000001339 -0.000005043 7 1 0.000005868 0.000004459 -0.000005076 8 1 0.000002801 0.000002478 -0.000007657 9 14 0.000013162 0.000000021 -0.000007575 10 6 0.000013316 -0.000006596 0.000001814 11 1 -0.000007887 -0.000005961 -0.000003000 12 1 -0.000009078 -0.000006146 -0.000002817 13 1 -0.000003554 -0.000004544 -0.000004995 14 6 -0.000007417 -0.000004218 0.000012560 15 1 -0.000004508 -0.000000791 0.000002021 16 1 -0.000005825 0.000004788 0.000000705 17 1 -0.000006897 -0.000002855 -0.000001967 18 6 0.000008959 0.000001930 0.000005839 19 6 -0.000010870 0.000001931 0.000006857 20 6 0.000001475 0.000007621 -0.000000400 21 6 -0.000003945 0.000004927 0.000001397 22 6 -0.000010774 0.000002183 0.000000735 23 6 -0.000006239 -0.000001797 0.000001070 24 1 0.000001117 -0.000002292 0.000000367 25 1 0.000001111 -0.000000344 0.000002980 26 1 -0.000006438 0.000004469 0.000008341 27 1 -0.000006031 0.000008003 0.000007300 28 1 -0.000003108 0.000005596 0.000002696 29 6 0.000018447 0.000005185 -0.000002306 30 1 -0.000001371 -0.000004262 -0.000002795 31 1 0.000006019 -0.000001486 -0.000002533 32 1 0.000002356 -0.000003868 -0.000002867 33 1 0.000003592 0.000000024 0.000000096 34 1 0.000005006 -0.000005240 -0.000004579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165655 RMS 0.000213490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598232 RMS 0.000072044 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 70 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.46D-07 DEPred=-6.93D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 2.59D-02 DXMaxT set to 4.68D-01 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00082 0.00153 0.00201 0.00250 Eigenvalues --- 0.00308 0.01167 0.01277 0.01981 0.02023 Eigenvalues --- 0.02063 0.02143 0.02191 0.02403 0.02432 Eigenvalues --- 0.02516 0.02642 0.02695 0.02748 0.03055 Eigenvalues --- 0.03169 0.03522 0.03642 0.03921 0.04284 Eigenvalues --- 0.04702 0.04836 0.05024 0.05270 0.05386 Eigenvalues --- 0.06963 0.07083 0.08404 0.08575 0.11187 Eigenvalues --- 0.11415 0.11688 0.12090 0.12301 0.12674 Eigenvalues --- 0.13051 0.13239 0.13375 0.13661 0.14090 Eigenvalues --- 0.14286 0.14565 0.14918 0.15084 0.15796 Eigenvalues --- 0.15927 0.16018 0.16056 0.16392 0.16566 Eigenvalues --- 0.16676 0.17018 0.17828 0.18657 0.18986 Eigenvalues --- 0.19548 0.19796 0.21488 0.21798 0.22289 Eigenvalues --- 0.27784 0.30436 0.31658 0.32559 0.33407 Eigenvalues --- 0.33665 0.33710 0.33812 0.33857 0.33936 Eigenvalues --- 0.34002 0.34050 0.34116 0.34176 0.34337 Eigenvalues --- 0.34550 0.34637 0.35082 0.35136 0.35148 Eigenvalues --- 0.35282 0.35347 0.35647 0.36541 0.41467 Eigenvalues --- 0.41944 0.46412 0.47100 0.50835 0.67055 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.47036997D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93788 0.06212 Iteration 1 RMS(Cart)= 0.00107909 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52967 0.00000 0.00000 -0.00001 -0.00001 2.52966 R2 2.84003 -0.00001 -0.00001 -0.00003 -0.00003 2.84000 R3 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R4 2.84491 0.00001 -0.00002 0.00006 0.00004 2.84495 R5 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R6 2.08032 0.00000 0.00000 -0.00001 -0.00002 2.08031 R7 2.91816 0.00000 -0.00001 0.00004 0.00002 2.91818 R8 3.64042 0.00001 0.00001 -0.00002 -0.00001 3.64041 R9 2.07335 0.00000 0.00000 0.00001 0.00001 2.07336 R10 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 R11 2.07415 0.00000 0.00000 -0.00001 -0.00001 2.07414 R12 3.57931 0.00000 0.00000 0.00003 0.00002 3.57933 R13 3.57696 0.00000 -0.00001 0.00001 0.00000 3.57696 R14 3.58358 0.00001 0.00000 0.00002 0.00002 3.58361 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07162 0.00001 0.00000 0.00003 0.00003 2.07165 R17 2.07162 0.00000 0.00000 -0.00001 -0.00001 2.07161 R18 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 R20 2.07038 0.00000 0.00000 0.00001 0.00001 2.07040 R21 2.66201 0.00000 0.00000 -0.00001 -0.00001 2.66199 R22 2.65821 0.00000 0.00000 0.00001 0.00001 2.65822 R23 2.63628 0.00000 0.00000 0.00001 0.00001 2.63629 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63914 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R27 2.63635 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63968 0.00000 0.00000 -0.00001 -0.00001 2.63966 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05523 0.00000 0.00000 -0.00001 0.00000 2.05523 R32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R33 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R34 2.07043 0.00000 0.00000 0.00001 0.00001 2.07045 A1 2.18398 0.00000 0.00000 0.00002 0.00003 2.18401 A2 2.07349 0.00000 -0.00002 0.00000 -0.00002 2.07347 A3 2.02567 0.00000 0.00002 -0.00002 -0.00001 2.02566 A4 2.20829 -0.00001 -0.00002 -0.00005 -0.00007 2.20822 A5 2.06093 0.00001 0.00002 0.00000 0.00002 2.06095 A6 2.01374 0.00000 0.00000 0.00005 0.00004 2.01379 A7 1.89229 -0.00001 -0.00001 -0.00002 -0.00003 1.89226 A8 1.94430 0.00006 0.00002 -0.00007 -0.00004 1.94426 A9 1.92830 -0.00005 0.00004 0.00014 0.00018 1.92848 A10 1.88634 0.00021 0.00004 0.00000 0.00003 1.88637 A11 1.84738 -0.00021 -0.00005 0.00002 -0.00003 1.84735 A12 1.96093 -0.00001 -0.00004 -0.00007 -0.00011 1.96082 A13 1.93754 0.00000 0.00003 -0.00003 -0.00001 1.93753 A14 1.94566 0.00000 0.00000 0.00001 0.00001 1.94568 A15 1.94322 -0.00001 -0.00002 -0.00003 -0.00005 1.94316 A16 1.88589 0.00000 -0.00001 -0.00002 -0.00002 1.88587 A17 1.87104 0.00000 0.00000 0.00001 0.00001 1.87105 A18 1.87733 0.00001 0.00000 0.00006 0.00006 1.87740 A19 1.92070 0.00000 0.00003 -0.00007 -0.00004 1.92066 A20 1.90608 0.00001 0.00004 0.00013 0.00017 1.90625 A21 1.90209 0.00000 -0.00008 0.00010 0.00002 1.90211 A22 1.91310 -0.00001 -0.00001 -0.00017 -0.00018 1.91292 A23 1.91919 0.00000 0.00001 0.00000 0.00001 1.91920 A24 1.90248 0.00000 0.00001 0.00001 0.00002 1.90250 A25 1.94230 0.00000 0.00000 0.00001 0.00001 1.94231 A26 1.92450 0.00000 0.00001 -0.00004 -0.00003 1.92448 A27 1.96362 0.00000 -0.00001 0.00010 0.00009 1.96371 A28 1.87495 -0.00001 0.00000 -0.00005 -0.00005 1.87489 A29 1.87887 0.00000 0.00000 0.00001 0.00001 1.87888 A30 1.87600 0.00000 0.00000 -0.00004 -0.00005 1.87595 A31 1.93463 0.00000 -0.00001 -0.00003 -0.00003 1.93460 A32 1.95054 0.00001 0.00001 0.00012 0.00013 1.95067 A33 1.93560 0.00000 0.00000 -0.00005 -0.00005 1.93555 A34 1.87515 0.00000 0.00000 -0.00001 -0.00001 1.87514 A35 1.88742 0.00000 0.00000 0.00000 0.00000 1.88742 A36 1.87777 0.00000 -0.00001 -0.00004 -0.00004 1.87773 A37 2.10365 0.00000 -0.00002 0.00006 0.00004 2.10368 A38 2.13367 0.00000 0.00002 -0.00007 -0.00005 2.13362 A39 2.04583 0.00000 0.00000 0.00001 0.00001 2.04584 A40 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A41 2.09201 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A43 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09393 A44 2.09375 0.00000 0.00000 0.00001 0.00001 2.09376 A45 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A46 2.08742 0.00000 0.00000 0.00001 0.00001 2.08743 A47 2.09742 0.00000 0.00000 0.00002 0.00002 2.09744 A48 2.09835 0.00000 0.00000 -0.00003 -0.00003 2.09831 A49 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A50 2.09570 -0.00001 0.00000 -0.00003 -0.00003 2.09566 A51 2.09249 0.00000 0.00000 0.00003 0.00003 2.09252 A52 2.12156 0.00000 0.00000 -0.00001 -0.00001 2.12154 A53 2.09038 0.00000 0.00000 0.00002 0.00002 2.09040 A54 2.07125 0.00000 0.00000 0.00000 -0.00001 2.07124 A55 1.94611 0.00001 0.00001 0.00002 0.00003 1.94614 A56 1.94454 0.00000 0.00000 0.00001 0.00001 1.94455 A57 1.94543 0.00000 0.00000 0.00001 0.00000 1.94544 A58 1.85814 0.00000 0.00000 0.00001 0.00001 1.85814 A59 1.88249 0.00000 0.00000 -0.00003 -0.00004 1.88246 A60 1.88327 0.00000 0.00000 -0.00001 -0.00001 1.88326 D1 -3.11958 -0.00015 0.00006 -0.00006 0.00000 -3.11958 D2 -0.00173 0.00015 0.00008 -0.00009 -0.00001 -0.00174 D3 0.03237 -0.00015 0.00007 -0.00005 0.00002 0.03239 D4 -3.13296 0.00016 0.00008 -0.00007 0.00001 -3.13295 D5 2.10868 0.00000 -0.00001 0.00014 0.00014 2.10881 D6 -2.10111 0.00000 0.00000 0.00017 0.00017 -2.10094 D7 0.00374 0.00000 0.00000 0.00017 0.00016 0.00390 D8 -1.04302 0.00000 -0.00001 0.00013 0.00012 -1.04290 D9 1.03037 0.00000 -0.00001 0.00016 0.00015 1.03052 D10 3.13522 0.00000 -0.00001 0.00015 0.00014 3.13536 D11 -0.26180 0.00060 0.00000 0.00000 0.00000 -0.26180 D12 -2.33535 0.00030 -0.00005 0.00006 0.00001 -2.33534 D13 1.75532 0.00031 -0.00004 0.00009 0.00005 1.75536 D14 2.90297 0.00030 -0.00001 0.00002 0.00001 2.90298 D15 0.82943 0.00000 -0.00007 0.00008 0.00001 0.82944 D16 -1.36309 0.00001 -0.00005 0.00011 0.00005 -1.36304 D17 1.02893 0.00006 0.00004 0.00005 0.00008 1.02901 D18 3.13247 0.00006 0.00005 0.00001 0.00006 3.13253 D19 -1.05418 0.00006 0.00004 0.00007 0.00011 -1.05407 D20 -1.04816 -0.00010 0.00001 0.00011 0.00013 -1.04804 D21 1.05538 -0.00010 0.00002 0.00008 0.00010 1.05548 D22 -3.13127 -0.00010 0.00001 0.00014 0.00015 -3.13112 D23 -3.07994 0.00003 0.00007 0.00013 0.00021 -3.07974 D24 -0.97640 0.00003 0.00008 0.00010 0.00018 -0.97622 D25 1.12014 0.00003 0.00007 0.00016 0.00023 1.12037 D26 1.01872 0.00006 0.00044 0.00001 0.00045 1.01917 D27 -1.08207 0.00007 0.00041 0.00017 0.00059 -1.08149 D28 3.12450 0.00006 0.00043 0.00003 0.00045 3.12495 D29 3.06377 -0.00010 0.00043 0.00006 0.00048 3.06425 D30 0.96298 -0.00009 0.00040 0.00023 0.00062 0.96360 D31 -1.11364 -0.00009 0.00041 0.00008 0.00049 -1.11315 D32 -1.16439 0.00003 0.00042 0.00003 0.00045 -1.16394 D33 3.01800 0.00003 0.00039 0.00020 0.00059 3.01859 D34 0.94139 0.00003 0.00040 0.00005 0.00045 0.94184 D35 3.12484 0.00000 0.00007 -0.00019 -0.00012 3.12473 D36 -1.07950 0.00000 0.00007 -0.00027 -0.00019 -1.07970 D37 1.01457 0.00000 0.00007 -0.00028 -0.00021 1.01436 D38 -1.06179 0.00000 0.00013 -0.00018 -0.00005 -1.06184 D39 1.01705 0.00000 0.00013 -0.00026 -0.00013 1.01692 D40 3.11112 0.00000 0.00013 -0.00027 -0.00014 3.11098 D41 1.02938 0.00000 0.00014 -0.00027 -0.00012 1.02926 D42 3.10823 0.00000 0.00015 -0.00035 -0.00020 3.10802 D43 -1.08089 0.00000 0.00015 -0.00036 -0.00022 -1.08110 D44 3.09635 0.00000 0.00034 0.00030 0.00064 3.09700 D45 -1.09562 0.00000 0.00034 0.00035 0.00069 -1.09492 D46 0.99958 0.00000 0.00035 0.00035 0.00070 1.00028 D47 0.99090 0.00000 0.00029 0.00041 0.00070 0.99161 D48 3.08212 0.00000 0.00029 0.00046 0.00075 3.08288 D49 -1.10587 0.00000 0.00029 0.00046 0.00076 -1.10511 D50 -1.11046 0.00000 0.00028 0.00051 0.00078 -1.10968 D51 0.98075 0.00000 0.00028 0.00056 0.00083 0.98159 D52 3.07595 0.00000 0.00028 0.00056 0.00083 3.07678 D53 1.15221 0.00001 -0.00002 0.00141 0.00138 1.15359 D54 -1.98037 0.00000 0.00001 0.00135 0.00137 -1.97901 D55 -3.02427 0.00000 -0.00003 0.00138 0.00135 -3.02291 D56 0.12634 0.00000 0.00001 0.00133 0.00133 0.12767 D57 -0.92665 0.00000 -0.00003 0.00118 0.00116 -0.92549 D58 2.22395 -0.00001 0.00001 0.00113 0.00114 2.22509 D59 -3.13225 0.00000 0.00004 -0.00005 0.00000 -3.13225 D60 0.01171 0.00000 0.00005 -0.00002 0.00002 0.01173 D61 0.00077 0.00000 0.00001 0.00001 0.00002 0.00079 D62 -3.13845 0.00000 0.00001 0.00003 0.00004 -3.13841 D63 3.13399 0.00000 -0.00005 0.00005 0.00001 3.13400 D64 -0.01022 0.00000 -0.00004 0.00001 -0.00002 -0.01025 D65 0.00113 0.00000 -0.00001 0.00000 -0.00001 0.00111 D66 3.14010 0.00000 0.00000 -0.00004 -0.00004 3.14005 D67 -0.00164 0.00000 0.00000 0.00000 -0.00001 -0.00164 D68 -3.14140 0.00000 0.00000 0.00003 0.00003 -3.14138 D69 3.13762 0.00000 -0.00001 -0.00003 -0.00003 3.13759 D70 -0.00214 0.00000 -0.00001 0.00001 0.00000 -0.00214 D71 0.00059 0.00000 0.00000 0.00000 0.00000 0.00058 D72 -3.14031 0.00000 -0.00001 0.00003 0.00002 -3.14028 D73 3.14035 0.00000 0.00000 -0.00004 -0.00004 3.14031 D74 -0.00054 0.00000 -0.00001 -0.00001 -0.00001 -0.00056 D75 0.00127 0.00000 0.00000 0.00001 0.00001 0.00128 D76 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D77 -3.14102 0.00000 0.00001 -0.00002 -0.00002 -3.14104 D78 0.00074 0.00000 0.00000 -0.00003 -0.00003 0.00072 D79 -0.00216 0.00000 0.00001 -0.00001 0.00000 -0.00216 D80 -3.14116 0.00000 0.00000 0.00004 0.00003 -3.14113 D81 3.13926 0.00000 0.00001 0.00000 0.00001 3.13927 D82 0.00026 0.00000 0.00000 0.00004 0.00004 0.00030 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004527 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-2.120860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004862 0.550226 -0.046684 2 6 0 0.218304 -0.023560 1.143765 3 6 0 1.433877 0.146847 2.015439 4 1 0 2.235139 0.598401 1.410501 5 6 0 1.941568 -1.211586 2.546069 6 1 0 2.197643 -1.886018 1.719411 7 1 0 2.831330 -1.090041 3.172973 8 1 0 1.176509 -1.715228 3.150826 9 14 0 1.076155 1.399962 3.434184 10 6 0 -0.387407 0.800346 4.476332 11 1 0 -0.598043 1.491063 5.301346 12 1 0 -1.292234 0.739013 3.860429 13 1 0 -0.215769 -0.192068 4.909248 14 6 0 0.671928 3.090613 2.685073 15 1 0 0.419264 3.814281 3.468919 16 1 0 1.519562 3.498920 2.121708 17 1 0 -0.178924 3.020494 1.998423 18 6 0 2.622235 1.559590 4.520622 19 6 0 3.804561 2.125004 4.004141 20 6 0 4.958112 2.243373 4.779717 21 6 0 4.957893 1.797338 6.103147 22 6 0 3.800006 1.234360 6.640420 23 6 0 2.650226 1.117784 5.855814 24 1 0 1.759862 0.675888 6.297188 25 1 0 3.790885 0.885800 7.670323 26 1 0 5.854581 1.889092 6.710822 27 1 0 5.856033 2.684436 4.353717 28 1 0 3.829956 2.483898 2.976461 29 6 0 -1.234256 0.378912 -0.879652 30 1 0 -1.728457 1.341927 -1.069386 31 1 0 -0.999984 -0.050113 -1.863748 32 1 0 -1.959285 -0.279870 -0.388988 33 1 0 0.782537 1.189977 -0.469416 34 1 0 -0.564795 -0.668435 1.552269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338640 0.000000 3 C 2.541093 1.505481 0.000000 4 H 2.664553 2.127347 1.100850 0.000000 5 C 3.684722 2.519425 1.544234 2.156792 0.000000 6 H 3.723260 2.778111 2.191691 2.503831 1.097176 7 H 4.587547 3.476056 2.196053 2.512487 1.095198 8 H 4.090124 2.794314 2.196057 3.082582 1.097589 9 Si 3.739808 2.829901 1.926421 2.465976 2.890998 10 C 4.546879 3.485930 3.130516 4.039536 3.632894 11 H 5.463524 4.499553 4.090574 4.895144 4.620118 12 H 4.121120 3.200548 3.344597 4.297008 3.998732 13 H 5.016068 3.794163 3.348182 4.344309 3.358294 14 C 3.789596 3.504208 3.113637 3.206132 4.487786 15 H 4.815106 4.491742 4.073342 4.228046 5.331829 16 H 3.961191 3.880401 3.354851 3.070973 4.748372 17 H 3.212237 3.186612 3.295340 3.469854 4.765176 18 C 5.360013 4.437163 3.111909 3.278198 3.470099 19 C 5.772939 5.065502 3.672626 3.394197 4.090177 20 C 7.120083 6.389437 4.945390 4.633803 5.101516 21 C 7.994263 7.097524 5.643772 5.556237 5.550194 22 C 7.719360 6.680132 5.307701 5.495936 5.118609 23 C 6.493039 5.424049 4.143754 4.494760 4.108841 24 H 6.583352 5.424333 4.326606 4.910357 4.203150 25 H 8.602254 7.495747 6.170839 6.456650 5.837550 26 H 9.037459 8.149723 6.680169 6.546728 6.501619 27 H 7.625915 7.030008 5.609131 5.111256 5.811163 28 H 5.244982 4.763418 3.482321 2.924170 4.172271 29 C 1.502863 2.523120 3.943900 4.162893 4.934684 30 H 2.162661 3.248457 4.576540 4.734212 5.749872 31 H 2.161445 3.245007 4.583729 4.648365 5.426623 32 H 2.159653 2.675242 4.180539 4.647871 4.969840 33 H 1.092137 2.096041 2.772521 2.448285 4.025420 34 H 2.089568 1.093610 2.207692 3.076459 2.750365 6 7 8 9 10 6 H 0.000000 7 H 1.774255 0.000000 8 H 1.766588 1.769118 0.000000 9 Si 3.872447 3.057611 3.129660 0.000000 10 C 4.636772 3.953805 3.245138 1.894102 0.000000 11 H 5.661342 4.790894 4.249009 2.509488 1.096405 12 H 4.863537 4.563092 3.552679 2.495556 1.096271 13 H 4.343856 3.620196 2.711182 2.525755 1.096249 14 C 5.294069 4.730637 4.854651 1.892847 3.094531 15 H 6.222284 5.473392 5.590177 2.502329 3.278628 16 H 5.442351 4.887172 5.325796 2.514921 4.057473 17 H 5.458917 5.228546 5.058883 2.502550 3.333550 18 C 4.460861 2.980004 3.832871 1.896363 3.104249 19 C 4.887788 3.460423 4.730981 2.880059 4.421570 20 C 5.834169 4.268076 5.711771 4.194209 5.545173 21 C 6.356354 4.630891 5.945854 4.727491 5.675629 22 C 6.043232 4.285366 5.268783 4.210313 4.733506 23 C 5.132006 3.479213 4.185064 2.902002 3.351261 24 H 5.264129 3.745299 3.994662 3.031258 2.818115 25 H 6.755350 5.005083 5.833195 5.057568 5.259944 26 H 7.248368 5.525546 6.895582 5.814548 6.718686 27 H 6.419690 4.978921 6.534671 5.034148 6.522681 28 H 4.831230 3.716034 4.970296 2.994637 4.782271 29 C 4.864460 5.925418 5.142176 4.998973 5.438872 30 H 5.797524 6.686085 5.966173 5.305786 5.731205 31 H 5.141440 6.413188 5.714516 5.872066 6.426131 32 H 4.930021 6.024444 4.942038 5.162594 5.225802 33 H 4.031778 4.760571 4.658496 3.920256 5.097157 34 H 3.023493 3.786568 2.585209 3.242312 3.277031 11 12 13 14 15 11 H 0.000000 12 H 1.767405 0.000000 13 H 1.769972 1.767967 0.000000 14 C 3.319077 3.281679 4.063367 0.000000 15 H 3.128904 3.541155 4.304491 1.096335 0.000000 16 H 4.315766 4.306557 4.940156 1.096621 1.767792 17 H 3.663894 3.148282 4.335298 1.095606 1.774904 18 C 3.314274 4.053673 3.357619 3.084958 3.323069 19 C 4.633308 5.283838 4.727695 3.533516 3.821042 20 C 5.631068 6.494229 5.719895 4.845278 4.978663 21 C 5.621843 6.724130 5.670090 5.632521 5.621955 22 C 4.604547 5.822768 4.599794 5.373576 5.305075 23 C 3.316327 4.434864 3.290232 4.226028 4.236219 24 H 2.686248 3.906029 2.565705 4.479048 4.432360 25 H 5.024051 6.354127 4.983835 6.280272 6.131527 26 H 6.616752 7.779742 6.665287 6.671597 6.615055 27 H 6.631533 7.424669 6.741637 5.461162 5.622977 28 H 5.098822 5.482960 5.221528 3.228955 3.693948 29 C 6.312399 4.754094 5.905481 4.867661 5.783249 30 H 6.471963 4.985667 6.354953 4.787036 5.596557 31 H 7.339983 5.785701 6.819723 5.775052 6.736850 32 H 6.113026 4.420478 5.578428 5.266240 6.107619 33 H 5.941242 4.822407 5.642401 3.684488 4.746517 34 H 4.326675 2.799586 3.408527 4.116208 4.973597 16 17 18 19 20 16 H 0.000000 17 H 1.768882 0.000000 18 C 3.275923 4.042551 0.000000 19 C 3.263804 4.548951 1.408666 0.000000 20 C 4.523829 5.893101 2.447654 1.395066 0.000000 21 C 5.528957 6.688181 2.831291 2.417306 1.396573 22 C 5.545035 6.369481 2.446725 2.782666 2.412785 23 C 4.570750 5.148190 1.406667 2.403263 2.784111 24 H 5.045977 5.266445 2.163516 3.396880 3.871502 25 H 6.540216 7.244774 3.426420 3.869975 3.400151 26 H 6.514898 7.738860 3.918368 3.403580 2.158319 27 H 4.944716 6.486990 3.427912 2.154925 1.087324 28 H 2.664355 4.161203 2.167342 1.088842 2.140635 29 C 5.130899 4.046604 6.740140 7.231179 8.593608 30 H 5.038386 3.824931 7.086896 7.547727 8.929435 31 H 5.901492 5.001913 7.514772 7.889671 9.213827 32 H 5.717099 4.445427 6.962629 7.635766 8.996257 33 H 3.548006 3.219539 5.331190 5.479016 6.789585 34 H 4.694215 3.735793 4.892073 5.736397 7.028339 21 22 23 24 25 21 C 0.000000 22 C 1.395101 0.000000 23 C 2.418325 1.396850 0.000000 24 H 3.394511 2.142869 1.087580 0.000000 25 H 2.156119 1.087327 2.155774 2.460613 0.000000 26 H 1.087077 2.157524 3.404974 4.290651 2.487183 27 H 2.157338 3.399849 3.871420 4.958826 4.301140 28 H 3.394080 3.871283 3.398338 4.310617 4.958607 29 C 9.440028 9.089944 7.810355 7.782029 9.930310 30 H 9.816309 9.487707 8.196432 8.177921 10.346676 31 H 10.118340 9.849399 8.618565 8.645502 10.711064 32 H 9.711332 9.212758 7.886607 7.710413 9.968738 33 H 7.810319 7.723785 6.595606 6.856120 8.683205 34 H 7.569057 6.968601 5.661046 5.452109 7.669302 26 27 28 29 30 26 H 0.000000 27 H 2.487673 0.000000 28 H 4.289330 2.458055 0.000000 29 C 10.495121 9.109104 6.704239 0.000000 30 H 10.878120 9.420024 6.969141 1.098923 0.000000 31 H 11.147594 9.650886 7.292267 1.098813 1.760528 32 H 10.778135 9.610387 7.244306 1.095633 1.773823 33 H 8.818742 7.157959 4.778605 2.212142 2.586145 34 H 8.623225 7.766395 5.592796 2.731182 3.502675 31 32 33 34 31 H 0.000000 32 H 1.774250 0.000000 33 H 2.580575 3.111994 0.000000 34 H 3.498698 2.421582 3.058792 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2344366 0.2979678 0.2945599 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.6829822818 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000000 -0.000040 0.000002 Rot= 1.000000 -0.000006 -0.000011 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943869749 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328330 -0.000582817 -0.000341119 2 6 -0.000552202 0.001056281 0.000561248 3 6 0.000475209 -0.001174205 -0.000430026 4 1 -0.000241865 0.000706937 0.000202010 5 6 0.000006910 -0.000000696 0.000001187 6 1 0.000007184 0.000002549 -0.000002685 7 1 0.000004489 0.000003134 -0.000001359 8 1 0.000005935 -0.000000734 -0.000003927 9 14 -0.000000544 0.000000512 -0.000000638 10 6 0.000001606 -0.000006004 -0.000002690 11 1 -0.000003659 -0.000006382 -0.000000819 12 1 -0.000001011 -0.000006744 -0.000002463 13 1 -0.000000058 -0.000005637 -0.000002811 14 6 -0.000005015 -0.000003471 0.000003587 15 1 -0.000006091 -0.000002902 0.000001989 16 1 -0.000005070 0.000001901 0.000002314 17 1 -0.000003381 -0.000002096 0.000000236 18 6 -0.000000286 0.000000592 0.000002617 19 6 -0.000006179 0.000002850 0.000004038 20 6 -0.000003266 0.000006595 0.000001988 21 6 -0.000003447 0.000004949 0.000003814 22 6 -0.000004824 0.000001049 0.000002556 23 6 -0.000003809 -0.000000186 0.000001479 24 1 -0.000001518 -0.000002867 -0.000000687 25 1 -0.000002415 -0.000000142 0.000001877 26 1 -0.000005530 0.000005186 0.000005531 27 1 -0.000004856 0.000008006 0.000005722 28 1 -0.000003126 0.000005763 0.000003969 29 6 0.000004663 -0.000001533 -0.000003243 30 1 0.000002251 -0.000002940 -0.000002549 31 1 0.000006427 -0.000000202 -0.000003344 32 1 0.000005705 -0.000003768 -0.000004051 33 1 0.000003017 0.000001029 -0.000000169 34 1 0.000006428 -0.000004008 -0.000003582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174205 RMS 0.000214416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598288 RMS 0.000071971 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 70 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.39D-08 DEPred=-2.12D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.26D-03 DXMaxT set to 4.68D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00051 0.00084 0.00153 0.00204 0.00251 Eigenvalues --- 0.00308 0.01179 0.01273 0.01987 0.02021 Eigenvalues --- 0.02063 0.02141 0.02187 0.02383 0.02431 Eigenvalues --- 0.02518 0.02642 0.02706 0.02748 0.03026 Eigenvalues --- 0.03151 0.03524 0.03627 0.03920 0.04284 Eigenvalues --- 0.04707 0.04826 0.05016 0.05270 0.05383 Eigenvalues --- 0.06963 0.07082 0.08392 0.08509 0.11252 Eigenvalues --- 0.11540 0.11694 0.12082 0.12204 0.12697 Eigenvalues --- 0.13213 0.13235 0.13357 0.13651 0.14101 Eigenvalues --- 0.14316 0.14566 0.14884 0.15031 0.15796 Eigenvalues --- 0.15913 0.16019 0.16035 0.16377 0.16608 Eigenvalues --- 0.16668 0.17012 0.17834 0.18657 0.18980 Eigenvalues --- 0.19551 0.19762 0.21477 0.21758 0.22285 Eigenvalues --- 0.27837 0.30223 0.31658 0.32551 0.33418 Eigenvalues --- 0.33667 0.33706 0.33815 0.33856 0.33937 Eigenvalues --- 0.34002 0.34049 0.34102 0.34187 0.34338 Eigenvalues --- 0.34549 0.34640 0.35082 0.35137 0.35148 Eigenvalues --- 0.35279 0.35347 0.35646 0.36539 0.41460 Eigenvalues --- 0.41948 0.46404 0.47100 0.50837 0.67063 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.90336268D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20468 -0.19419 -0.01049 Iteration 1 RMS(Cart)= 0.00060248 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52966 0.00000 0.00000 0.00000 0.00000 2.52966 R2 2.84000 0.00000 -0.00001 0.00001 0.00000 2.84000 R3 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R4 2.84495 0.00000 0.00001 0.00000 0.00001 2.84496 R5 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R6 2.08031 0.00000 0.00000 0.00000 0.00000 2.08030 R7 2.91818 0.00000 0.00001 0.00001 0.00001 2.91819 R8 3.64041 0.00000 0.00000 0.00002 0.00001 3.64042 R9 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 R10 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 R11 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 R12 3.57933 0.00000 0.00001 0.00000 0.00000 3.57934 R13 3.57696 0.00000 0.00000 -0.00001 -0.00001 3.57695 R14 3.58361 0.00000 0.00000 0.00000 0.00000 3.58361 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07165 0.00000 0.00001 0.00000 0.00000 2.07166 R17 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R18 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R19 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 R20 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 R21 2.66199 0.00000 0.00000 0.00000 -0.00001 2.66199 R22 2.65822 0.00000 0.00000 0.00000 0.00000 2.65822 R23 2.63629 0.00000 0.00000 0.00000 0.00000 2.63629 R24 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R25 2.63914 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63636 0.00000 0.00000 0.00000 0.00000 2.63636 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63966 0.00000 0.00000 0.00000 0.00000 2.63966 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 R32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R33 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 R34 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A1 2.18401 0.00000 0.00001 -0.00001 0.00000 2.18401 A2 2.07347 0.00000 0.00000 0.00000 0.00000 2.07346 A3 2.02566 0.00000 0.00000 0.00001 0.00001 2.02567 A4 2.20822 0.00000 -0.00001 0.00002 0.00001 2.20823 A5 2.06095 0.00001 0.00000 0.00000 0.00000 2.06096 A6 2.01379 0.00000 0.00001 -0.00002 -0.00001 2.01378 A7 1.89226 0.00000 -0.00001 0.00001 0.00000 1.89226 A8 1.94426 0.00007 -0.00001 0.00002 0.00001 1.94426 A9 1.92848 -0.00007 0.00003 -0.00003 0.00000 1.92849 A10 1.88637 0.00021 0.00000 0.00000 0.00000 1.88638 A11 1.84735 -0.00021 0.00000 0.00000 0.00000 1.84735 A12 1.96082 0.00000 -0.00002 0.00000 -0.00001 1.96080 A13 1.93753 0.00000 -0.00001 0.00000 0.00000 1.93753 A14 1.94568 0.00000 0.00000 0.00000 0.00000 1.94568 A15 1.94316 0.00000 -0.00001 0.00000 0.00000 1.94316 A16 1.88587 0.00000 0.00000 0.00000 0.00000 1.88587 A17 1.87105 0.00000 0.00000 -0.00001 -0.00001 1.87104 A18 1.87740 0.00000 0.00001 0.00000 0.00001 1.87741 A19 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A20 1.90625 0.00000 0.00003 0.00000 0.00003 1.90627 A21 1.90211 0.00000 0.00002 0.00000 0.00002 1.90213 A22 1.91292 0.00000 -0.00003 -0.00001 -0.00004 1.91288 A23 1.91920 0.00000 0.00000 -0.00001 0.00000 1.91920 A24 1.90250 0.00000 0.00000 0.00001 0.00001 1.90251 A25 1.94231 0.00000 0.00000 -0.00001 -0.00001 1.94230 A26 1.92448 0.00000 -0.00001 0.00000 -0.00001 1.92447 A27 1.96371 0.00000 0.00002 0.00002 0.00004 1.96376 A28 1.87489 0.00000 -0.00001 0.00000 -0.00001 1.87489 A29 1.87888 0.00000 0.00000 -0.00001 0.00000 1.87888 A30 1.87595 0.00000 -0.00001 -0.00001 -0.00002 1.87594 A31 1.93460 0.00000 -0.00001 0.00000 -0.00001 1.93459 A32 1.95067 0.00000 0.00002 0.00002 0.00005 1.95072 A33 1.93555 0.00000 -0.00001 -0.00001 -0.00002 1.93553 A34 1.87514 0.00000 0.00000 0.00000 0.00000 1.87514 A35 1.88742 0.00000 0.00000 0.00000 0.00000 1.88742 A36 1.87773 0.00000 -0.00001 -0.00001 -0.00002 1.87771 A37 2.10368 0.00000 0.00001 0.00000 0.00001 2.10369 A38 2.13362 0.00000 -0.00001 0.00000 -0.00001 2.13361 A39 2.04584 0.00000 0.00000 0.00000 0.00000 2.04585 A40 2.12262 0.00000 0.00000 0.00000 0.00000 2.12262 A41 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06856 0.00000 0.00000 -0.00001 -0.00001 2.06855 A43 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A44 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A45 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A46 2.08743 0.00000 0.00000 0.00000 0.00000 2.08743 A47 2.09744 0.00000 0.00000 0.00001 0.00001 2.09745 A48 2.09831 0.00000 -0.00001 -0.00001 -0.00001 2.09830 A49 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A50 2.09566 0.00000 -0.00001 -0.00001 -0.00001 2.09565 A51 2.09252 0.00000 0.00001 0.00001 0.00001 2.09253 A52 2.12154 0.00000 0.00000 0.00000 0.00000 2.12154 A53 2.09040 0.00000 0.00000 -0.00001 0.00000 2.09039 A54 2.07124 0.00000 0.00000 0.00001 0.00001 2.07125 A55 1.94614 0.00000 0.00001 0.00000 0.00001 1.94615 A56 1.94455 0.00000 0.00000 0.00000 0.00000 1.94455 A57 1.94544 0.00000 0.00000 -0.00001 -0.00001 1.94543 A58 1.85814 0.00000 0.00000 0.00000 0.00000 1.85814 A59 1.88246 0.00000 -0.00001 0.00000 -0.00001 1.88245 A60 1.88326 0.00000 0.00000 0.00000 0.00000 1.88326 D1 -3.11958 -0.00015 -0.00001 0.00001 0.00000 -3.11958 D2 -0.00174 0.00015 -0.00001 0.00003 0.00001 -0.00172 D3 0.03239 -0.00015 -0.00001 0.00003 0.00002 0.03241 D4 -3.13295 0.00015 -0.00001 0.00005 0.00004 -3.13291 D5 2.10881 0.00000 0.00003 -0.00002 0.00001 2.10883 D6 -2.10094 0.00000 0.00004 -0.00002 0.00002 -2.10092 D7 0.00390 0.00000 0.00003 -0.00001 0.00002 0.00392 D8 -1.04290 0.00000 0.00003 -0.00004 -0.00001 -1.04291 D9 1.03052 0.00000 0.00003 -0.00004 0.00000 1.03052 D10 3.13536 0.00000 0.00003 -0.00003 0.00000 3.13536 D11 -0.26180 0.00060 0.00000 0.00000 0.00000 -0.26180 D12 -2.33534 0.00031 0.00001 -0.00002 -0.00001 -2.33535 D13 1.75536 0.00031 0.00002 -0.00001 0.00000 1.75537 D14 2.90298 0.00030 0.00000 -0.00002 -0.00002 2.90297 D15 0.82944 0.00001 0.00001 -0.00004 -0.00003 0.82942 D16 -1.36304 0.00001 0.00002 -0.00003 -0.00001 -1.36305 D17 1.02901 0.00007 0.00001 -0.00002 -0.00001 1.02900 D18 3.13253 0.00007 0.00000 -0.00001 -0.00001 3.13252 D19 -1.05407 0.00007 0.00002 -0.00002 0.00000 -1.05407 D20 -1.04804 -0.00010 0.00002 -0.00004 -0.00002 -1.04806 D21 1.05548 -0.00010 0.00002 -0.00004 -0.00002 1.05546 D22 -3.13112 -0.00010 0.00003 -0.00004 -0.00001 -3.13113 D23 -3.07974 0.00003 0.00003 -0.00004 -0.00001 -3.07975 D24 -0.97622 0.00003 0.00002 -0.00004 -0.00001 -0.97623 D25 1.12037 0.00003 0.00004 -0.00004 0.00000 1.12037 D26 1.01917 0.00006 0.00002 -0.00011 -0.00010 1.01907 D27 -1.08149 0.00007 0.00005 -0.00011 -0.00006 -1.08154 D28 3.12495 0.00006 0.00002 -0.00012 -0.00010 3.12485 D29 3.06425 -0.00009 0.00003 -0.00012 -0.00009 3.06416 D30 0.96360 -0.00009 0.00006 -0.00011 -0.00005 0.96355 D31 -1.11315 -0.00009 0.00003 -0.00012 -0.00009 -1.11324 D32 -1.16394 0.00003 0.00002 -0.00012 -0.00010 -1.16404 D33 3.01859 0.00003 0.00006 -0.00011 -0.00005 3.01853 D34 0.94184 0.00003 0.00002 -0.00012 -0.00010 0.94174 D35 3.12473 0.00000 -0.00004 -0.00016 -0.00019 3.12453 D36 -1.07970 0.00000 -0.00005 -0.00016 -0.00021 -1.07991 D37 1.01436 0.00000 -0.00005 -0.00016 -0.00021 1.01415 D38 -1.06184 0.00000 -0.00003 -0.00016 -0.00019 -1.06204 D39 1.01692 0.00000 -0.00005 -0.00016 -0.00021 1.01671 D40 3.11098 0.00000 -0.00005 -0.00016 -0.00021 3.11077 D41 1.02926 0.00000 -0.00005 -0.00016 -0.00021 1.02905 D42 3.10802 0.00000 -0.00007 -0.00016 -0.00023 3.10779 D43 -1.08110 0.00000 -0.00007 -0.00016 -0.00022 -1.08133 D44 3.09700 0.00000 0.00007 -0.00007 0.00000 3.09700 D45 -1.09492 0.00000 0.00008 -0.00006 0.00002 -1.09490 D46 1.00028 0.00000 0.00008 -0.00006 0.00002 1.00030 D47 0.99161 0.00000 0.00009 -0.00007 0.00002 0.99163 D48 3.08288 0.00000 0.00010 -0.00006 0.00005 3.08292 D49 -1.10511 0.00000 0.00011 -0.00006 0.00004 -1.10507 D50 -1.10968 0.00000 0.00011 -0.00007 0.00004 -1.10964 D51 0.98159 0.00000 0.00012 -0.00005 0.00007 0.98166 D52 3.07678 0.00000 0.00012 -0.00006 0.00007 3.07685 D53 1.15359 0.00000 0.00029 0.00062 0.00090 1.15450 D54 -1.97901 0.00000 0.00028 0.00069 0.00097 -1.97804 D55 -3.02291 0.00000 0.00028 0.00062 0.00090 -3.02201 D56 0.12767 0.00000 0.00027 0.00069 0.00097 0.12864 D57 -0.92549 0.00000 0.00024 0.00061 0.00086 -0.92464 D58 2.22509 0.00000 0.00023 0.00069 0.00092 2.22601 D59 -3.13225 0.00000 -0.00001 0.00009 0.00008 -3.13217 D60 0.01173 0.00000 0.00000 0.00010 0.00010 0.01183 D61 0.00079 0.00000 0.00000 0.00001 0.00002 0.00081 D62 -3.13841 0.00000 0.00001 0.00003 0.00003 -3.13838 D63 3.13400 0.00000 0.00001 -0.00009 -0.00008 3.13392 D64 -0.01025 0.00000 0.00000 -0.00008 -0.00008 -0.01033 D65 0.00111 0.00000 0.00000 -0.00002 -0.00002 0.00109 D66 3.14005 0.00000 -0.00001 -0.00001 -0.00002 3.14004 D67 -0.00164 0.00000 0.00000 0.00000 -0.00001 -0.00165 D68 -3.14138 0.00000 0.00001 0.00000 0.00000 -3.14137 D69 3.13759 0.00000 -0.00001 -0.00002 -0.00002 3.13757 D70 -0.00214 0.00000 0.00000 -0.00002 -0.00002 -0.00216 D71 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D72 -3.14028 0.00000 0.00001 0.00000 0.00000 -3.14028 D73 3.14031 0.00000 -0.00001 -0.00001 -0.00001 3.14030 D74 -0.00056 0.00000 0.00000 -0.00001 -0.00001 -0.00056 D75 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D76 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D77 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D78 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D79 -0.00216 0.00000 0.00000 0.00001 0.00001 -0.00215 D80 -3.14113 0.00000 0.00001 0.00000 0.00001 -3.14113 D81 3.13927 0.00000 0.00000 0.00001 0.00001 3.13928 D82 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-4.228451D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3386 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5055 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0936 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1009 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5442 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9264 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0972 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0952 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8941 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8928 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8964 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0956 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3969 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.1347 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.8009 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.5218 -DE/DX = 0.0 ! ! A5 A(1,2,34) 118.084 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.3816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.4183 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.3977 -DE/DX = 0.0001 ! ! A9 A(2,3,9) 110.494 -DE/DX = -0.0001 ! ! A10 A(4,3,5) 108.0812 -DE/DX = 0.0002 ! ! A11 A(4,3,9) 105.8452 -DE/DX = -0.0002 ! ! A12 A(5,3,9) 112.3465 -DE/DX = 0.0 ! ! A13 A(3,5,6) 111.0126 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.479 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.335 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0522 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2031 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5669 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0456 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.2199 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9831 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.6023 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9621 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0054 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2862 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.2644 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5125 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4235 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.652 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4842 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8443 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7652 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.8988 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4376 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1412 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.586 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5322 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2477 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2182 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6172 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8629 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5198 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9734 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9636 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0629 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6009 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1745 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2245 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0348 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0727 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8925 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5554 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7709 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6735 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5056 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.4143 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4652 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4637 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.857 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9028 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -178.7388 -DE/DX = -0.0002 ! ! D2 D(29,1,2,34) -0.0995 -DE/DX = 0.0002 ! ! D3 D(33,1,2,3) 1.8559 -DE/DX = -0.0002 ! ! D4 D(33,1,2,34) -179.5048 -DE/DX = 0.0002 ! ! D5 D(2,1,29,30) 120.8262 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.3752 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) 0.2233 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.7539 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.0447 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.6432 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -15.0002 -DE/DX = 0.0006 ! ! D12 D(1,2,3,5) -133.8051 -DE/DX = 0.0003 ! ! D13 D(1,2,3,9) 100.5749 -DE/DX = 0.0003 ! ! D14 D(34,2,3,4) 166.3286 -DE/DX = 0.0003 ! ! D15 D(34,2,3,5) 47.5236 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -78.0963 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 58.9582 -DE/DX = 0.0001 ! ! D18 D(2,3,5,7) 179.4807 -DE/DX = 0.0001 ! ! D19 D(2,3,5,8) -60.3935 -DE/DX = 0.0001 ! ! D20 D(4,3,5,6) -60.0481 -DE/DX = -0.0001 ! ! D21 D(4,3,5,7) 60.4745 -DE/DX = -0.0001 ! ! D22 D(4,3,5,8) -179.3998 -DE/DX = -0.0001 ! ! D23 D(9,3,5,6) -176.4559 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.9333 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 64.1924 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 58.394 -DE/DX = 0.0001 ! ! D27 D(2,3,9,14) -61.9646 -DE/DX = 0.0001 ! ! D28 D(2,3,9,18) 179.0465 -DE/DX = 0.0001 ! ! D29 D(4,3,9,10) 175.5687 -DE/DX = -0.0001 ! ! D30 D(4,3,9,14) 55.2102 -DE/DX = -0.0001 ! ! D31 D(4,3,9,18) -63.7787 -DE/DX = -0.0001 ! ! D32 D(5,3,9,10) -66.6891 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 172.9524 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 53.9634 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 179.0336 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.862 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.1188 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -60.839 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.2654 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.2462 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.9721 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 178.0765 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -61.9427 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.4449 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.7343 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.3116 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.815 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.6358 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.3182 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.58 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.2408 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.2868 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.0961 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -113.3888 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -173.2002 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.3149 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -53.0267 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 127.4884 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.4648 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.6721 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0453 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.8178 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.5648 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5871 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0638 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.9118 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0942 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9875 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7707 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1226 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0334 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.925 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9267 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0318 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0734 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9174 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9681 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0411 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1239 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9736 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8669 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00661399 RMS(Int)= 0.00512679 Iteration 2 RMS(Cart)= 0.00014243 RMS(Int)= 0.00512663 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00512663 Iteration 1 RMS(Cart)= 0.00395923 RMS(Int)= 0.00311397 Iteration 2 RMS(Cart)= 0.00238498 RMS(Int)= 0.00346539 Iteration 3 RMS(Cart)= 0.00144170 RMS(Int)= 0.00395870 Iteration 4 RMS(Cart)= 0.00087329 RMS(Int)= 0.00432777 Iteration 5 RMS(Cart)= 0.00052962 RMS(Int)= 0.00457113 Iteration 6 RMS(Cart)= 0.00032143 RMS(Int)= 0.00472488 Iteration 7 RMS(Cart)= 0.00019517 RMS(Int)= 0.00482025 Iteration 8 RMS(Cart)= 0.00011853 RMS(Int)= 0.00487887 Iteration 9 RMS(Cart)= 0.00007200 RMS(Int)= 0.00491473 Iteration 10 RMS(Cart)= 0.00004374 RMS(Int)= 0.00493660 Iteration 11 RMS(Cart)= 0.00002657 RMS(Int)= 0.00494992 Iteration 12 RMS(Cart)= 0.00001615 RMS(Int)= 0.00495803 Iteration 13 RMS(Cart)= 0.00000981 RMS(Int)= 0.00496296 Iteration 14 RMS(Cart)= 0.00000596 RMS(Int)= 0.00496595 Iteration 15 RMS(Cart)= 0.00000362 RMS(Int)= 0.00496777 Iteration 16 RMS(Cart)= 0.00000220 RMS(Int)= 0.00496888 Iteration 17 RMS(Cart)= 0.00000134 RMS(Int)= 0.00496955 Iteration 18 RMS(Cart)= 0.00000081 RMS(Int)= 0.00496996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012850 0.544010 -0.054595 2 6 0 0.205669 -0.001839 1.152450 3 6 0 1.427649 0.148501 2.018876 4 1 0 2.216739 0.634764 1.424832 5 6 0 1.932829 -1.212606 2.545054 6 1 0 2.190820 -1.883617 1.716208 7 1 0 2.820854 -1.094440 3.175059 8 1 0 1.165652 -1.718323 3.145380 9 14 0 1.073268 1.399463 3.440366 10 6 0 -0.386443 0.797145 4.486352 11 1 0 -0.594975 1.486506 5.313035 12 1 0 -1.293201 0.735979 3.873274 13 1 0 -0.212651 -0.195758 4.917284 14 6 0 0.665049 3.090702 2.694762 15 1 0 0.414207 3.813100 3.480363 16 1 0 1.510456 3.500580 2.129195 17 1 0 -0.187942 3.020656 2.010763 18 6 0 2.622614 1.559139 4.522137 19 6 0 3.802455 2.127303 4.003007 20 6 0 4.958354 2.245691 4.775079 21 6 0 4.963058 1.796900 6.097571 22 6 0 3.807712 1.231171 6.637424 23 6 0 2.655555 1.114604 5.856313 24 1 0 1.767246 0.670541 6.299647 25 1 0 3.802439 0.880456 7.666624 26 1 0 5.861579 1.888653 6.702534 27 1 0 5.854263 2.688917 4.347092 28 1 0 3.824003 2.488394 2.976008 29 6 0 -1.221814 0.372521 -0.894117 30 1 0 -1.697175 1.338752 -1.113603 31 1 0 -0.986613 -0.086408 -1.864453 32 1 0 -1.962697 -0.260280 -0.392957 33 1 0 0.805448 1.158653 -0.486855 34 1 0 -0.583383 -0.639200 1.561300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338689 0.000000 3 C 2.541134 1.505500 0.000000 4 H 2.655949 2.126936 1.100910 0.000000 5 C 3.678341 2.527525 1.544241 2.179055 0.000000 6 H 3.711154 2.792800 2.191697 2.535313 1.097178 7 H 4.582583 3.481941 2.196060 2.533455 1.095198 8 H 4.084966 2.799939 2.196062 3.098724 1.097589 9 Si 3.751138 2.819740 1.926429 2.440219 2.891943 10 C 4.565492 3.479062 3.130513 4.021919 3.631358 11 H 5.483539 4.490731 4.090569 4.873327 4.619169 12 H 4.143764 3.192784 3.344690 4.280747 3.996051 13 H 5.031668 3.792963 3.348114 4.334619 3.356269 14 C 3.803941 3.486196 3.113668 3.170504 4.488668 15 H 4.831559 4.473972 4.073365 4.192392 5.332798 16 H 3.969013 3.863087 3.354916 3.034446 4.750312 17 H 3.231067 3.166560 3.295372 3.437773 4.764834 18 C 5.365429 4.430922 3.111938 3.257684 3.473793 19 C 5.773392 5.059228 3.673165 3.374782 4.095867 20 C 7.118952 6.384579 4.945780 4.619058 5.107508 21 C 7.995214 7.093831 5.643766 5.543223 5.555160 22 C 7.723748 6.676823 5.307341 5.482519 5.121985 23 C 6.499868 5.419844 4.143311 4.478931 4.111286 24 H 6.593201 5.420724 4.325836 4.895625 4.203645 25 H 8.607636 7.493307 6.170287 6.444747 5.840106 26 H 9.037394 8.146576 6.680159 6.535383 6.506730 27 H 7.622176 7.025134 5.609742 5.098110 5.817806 28 H 5.243097 4.755940 3.483348 2.902652 4.178476 29 C 1.502865 2.523151 3.944030 4.155713 4.928722 30 H 2.162706 3.248537 4.581882 4.717836 5.750836 31 H 2.161467 3.245057 4.578656 4.647682 5.406959 32 H 2.159667 2.675236 4.180728 4.644690 4.971313 33 H 1.092174 2.096139 2.772405 2.433259 4.010776 34 H 2.089640 1.093613 2.207736 3.079333 2.761863 6 7 8 9 10 6 H 0.000000 7 H 1.774258 0.000000 8 H 1.766585 1.769125 0.000000 9 Si 3.873016 3.056795 3.133072 0.000000 10 C 4.637075 3.947700 3.245734 1.894104 0.000000 11 H 5.661762 4.785405 4.250820 2.509482 1.096407 12 H 4.863499 4.556685 3.549562 2.495555 1.096273 13 H 4.344241 3.611804 2.712484 2.525787 1.096249 14 C 5.294279 4.732186 4.855963 1.892843 3.094485 15 H 6.222634 5.474404 5.592274 2.502320 3.278573 16 H 5.442704 4.891337 5.328084 2.514955 4.057460 17 H 5.458677 5.229000 5.057420 2.502535 3.333459 18 C 4.462315 2.982516 3.841869 1.896365 3.104246 19 C 4.890225 3.468237 4.741002 2.880066 4.421518 20 C 5.836705 4.276149 5.723104 4.194217 5.545134 21 C 6.358290 4.635727 5.957560 4.727490 5.675624 22 C 6.044387 4.286062 5.279619 4.210307 4.733543 23 C 5.132813 3.477976 4.194573 2.901995 3.351317 24 H 5.264129 3.740093 4.002248 3.031241 2.818234 25 H 6.756098 5.003786 5.843624 5.057568 5.260019 26 H 7.250375 5.530636 6.907630 5.814548 6.718678 27 H 6.422649 4.988889 6.546063 5.034159 6.522623 28 H 4.834135 3.725939 4.979155 2.994653 4.782188 29 C 4.852837 5.920586 5.137039 5.010964 5.461465 30 H 5.788609 6.687722 5.973309 5.330823 5.776751 31 H 5.113430 6.396062 5.691557 5.881499 6.440000 32 H 4.933103 6.025688 4.942903 5.163932 5.235493 33 H 4.003517 4.748463 4.647566 3.943702 5.126801 34 H 3.044466 3.794771 2.594792 3.229788 3.264629 11 12 13 14 15 11 H 0.000000 12 H 1.767405 0.000000 13 H 1.769972 1.767959 0.000000 14 C 3.319105 3.281517 4.063346 0.000000 15 H 3.128926 3.540946 4.304490 1.096335 0.000000 16 H 4.315805 4.306428 4.940188 1.096622 1.767791 17 H 3.663917 3.148062 4.335181 1.095607 1.774902 18 C 3.314163 4.053668 3.357757 3.084971 3.323055 19 C 4.632946 5.283779 4.727959 3.533123 3.820378 20 C 5.630739 6.494184 5.720156 4.845021 4.978186 21 C 5.621706 6.724123 5.670249 5.632576 5.622000 22 C 4.604656 5.822805 4.599818 5.373897 5.305588 23 C 3.316535 4.434915 3.290201 4.226402 4.236821 24 H 2.686874 3.906136 2.565422 4.479644 4.433368 25 H 5.024333 6.354205 4.983779 6.280749 6.132315 26 H 6.616609 7.779733 6.665445 6.671662 6.615115 27 H 6.631101 7.424601 6.741951 5.460729 5.622207 28 H 5.098317 5.482866 5.221858 3.228136 3.692686 29 C 6.337399 4.781759 5.925685 4.881477 5.800882 30 H 6.522143 5.039392 6.397666 4.811765 5.628931 31 H 7.358245 5.804467 6.826634 5.797280 6.762804 32 H 6.122113 4.431872 5.591555 5.260051 6.102844 33 H 5.975567 4.857336 5.663539 3.724945 4.789361 34 H 4.312108 2.782119 3.405395 4.093346 4.949845 16 17 18 19 20 16 H 0.000000 17 H 1.768872 0.000000 18 C 3.276013 4.042556 0.000000 19 C 3.263483 4.548668 1.408663 0.000000 20 C 4.523655 5.892909 2.447655 1.395068 0.000000 21 C 5.529105 6.688227 2.831289 2.417306 1.396575 22 C 5.545424 6.369733 2.446724 2.782667 2.412790 23 C 4.571164 5.148471 1.406670 2.403265 2.784117 24 H 5.046557 5.266909 2.163517 3.396880 3.871509 25 H 6.540746 7.245161 3.426426 3.869977 3.400152 26 H 6.515060 7.738918 3.918367 3.403585 2.158327 27 H 4.944342 6.486657 3.427913 2.154929 1.087324 28 H 2.663478 4.160614 2.167340 1.088842 2.140634 29 C 5.137166 4.064461 6.747111 7.232176 8.593197 30 H 5.047587 3.855937 7.104275 7.552976 8.932815 31 H 5.920394 5.030807 7.518170 7.890676 9.212204 32 H 5.706848 4.437586 6.963729 7.632957 8.993856 33 H 3.581254 3.269859 5.343453 5.484450 6.790894 34 H 4.673804 3.708495 4.886479 5.731583 7.025797 21 22 23 24 25 21 C 0.000000 22 C 1.395104 0.000000 23 C 2.418327 1.396850 0.000000 24 H 3.394516 2.142873 1.087580 0.000000 25 H 2.156115 1.087327 2.155782 2.460630 0.000000 26 H 1.087078 2.157519 3.404972 4.290650 2.487164 27 H 2.157340 3.399855 3.871426 4.958832 4.301139 28 H 3.394078 3.871284 3.398341 4.310616 4.958609 29 C 9.442734 9.097117 7.820037 7.795739 9.939185 30 H 9.826985 9.507564 8.220476 8.210054 10.370543 31 H 10.116287 9.849035 8.620791 8.649234 10.710335 32 H 9.712108 9.216741 7.891256 7.718151 9.974714 33 H 7.813306 7.731378 6.607618 6.871675 8.691293 34 H 7.568048 6.967571 5.658063 5.449111 7.669405 26 27 28 29 30 26 H 0.000000 27 H 2.487686 0.000000 28 H 4.289335 2.458055 0.000000 29 C 10.496773 9.105319 6.701870 0.000000 30 H 10.887110 9.416281 6.966348 1.098974 0.000000 31 H 11.144141 9.647969 7.293949 1.098857 1.760612 32 H 10.778831 9.605763 7.238165 1.095676 1.773903 33 H 8.819562 7.155367 4.782396 2.212162 2.586188 34 H 8.623217 7.764037 5.586438 2.731345 3.508266 31 32 33 34 31 H 0.000000 32 H 1.774337 0.000000 33 H 2.580588 3.112043 0.000000 34 H 3.493416 2.421819 3.058768 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2325100 0.2979015 0.2942879 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.6018447507 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.002173 0.002096 0.001380 Rot= 1.000000 -0.000214 -0.000189 -0.000122 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943797629 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109357 -0.000173405 -0.000076462 2 6 0.001395659 -0.002470489 -0.000924184 3 6 -0.001970653 0.003060521 0.001605587 4 1 0.001053090 -0.002466099 -0.000615141 5 6 0.000619844 0.000856290 -0.001656323 6 1 0.000045894 -0.000104182 0.000014992 7 1 -0.000021294 0.000084974 -0.000036359 8 1 -0.000102732 0.000335591 -0.000143775 9 14 -0.000542775 -0.000517703 0.001000198 10 6 -0.000018491 0.000230058 0.000209272 11 1 -0.000091622 -0.000050954 0.000052822 12 1 0.000005057 -0.000000414 -0.000004492 13 1 0.000020134 -0.000009422 -0.000008175 14 6 0.000023582 -0.000054687 -0.000102333 15 1 0.000035584 -0.000038117 0.000020070 16 1 -0.000010555 0.000042751 -0.000020985 17 1 0.000027506 0.000016954 0.000001116 18 6 -0.000001168 0.000074538 -0.000009181 19 6 0.000004390 -0.000013010 0.000038429 20 6 0.000009779 0.000003113 -0.000002941 21 6 -0.000000056 0.000008466 0.000000673 22 6 -0.000004918 -0.000007557 -0.000003865 23 6 0.000012403 -0.000012266 0.000012506 24 1 -0.000005489 0.000003578 0.000004316 25 1 -0.000003109 0.000000786 0.000003686 26 1 -0.000005064 0.000008230 0.000004400 27 1 -0.000001971 0.000008093 0.000006994 28 1 0.000008541 0.000025980 -0.000001330 29 6 -0.000169307 0.000277084 0.000143992 30 1 -0.000053485 -0.000055740 -0.000033976 31 1 0.000086273 0.000020773 0.000057878 32 1 0.000025087 0.000013862 -0.000024999 33 1 -0.000087050 0.000118694 0.000083896 34 1 -0.000392443 0.000783708 0.000403693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060521 RMS 0.000619830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475602 RMS 0.000288908 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 71 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00051 0.00084 0.00153 0.00204 0.00251 Eigenvalues --- 0.00308 0.01178 0.01275 0.01988 0.02021 Eigenvalues --- 0.02063 0.02141 0.02187 0.02380 0.02431 Eigenvalues --- 0.02517 0.02642 0.02705 0.02747 0.03023 Eigenvalues --- 0.03148 0.03524 0.03627 0.03919 0.04290 Eigenvalues --- 0.04711 0.04825 0.05016 0.05269 0.05383 Eigenvalues --- 0.06963 0.07082 0.08394 0.08509 0.11249 Eigenvalues --- 0.11545 0.11684 0.12080 0.12206 0.12697 Eigenvalues --- 0.13211 0.13234 0.13355 0.13651 0.14096 Eigenvalues --- 0.14315 0.14570 0.14885 0.15020 0.15795 Eigenvalues --- 0.15910 0.16019 0.16034 0.16378 0.16606 Eigenvalues --- 0.16668 0.17010 0.17813 0.18657 0.18979 Eigenvalues --- 0.19552 0.19757 0.21477 0.21758 0.22285 Eigenvalues --- 0.27839 0.30222 0.31658 0.32552 0.33418 Eigenvalues --- 0.33667 0.33706 0.33815 0.33856 0.33936 Eigenvalues --- 0.34002 0.34049 0.34102 0.34186 0.34338 Eigenvalues --- 0.34549 0.34640 0.35082 0.35137 0.35149 Eigenvalues --- 0.35279 0.35347 0.35646 0.36538 0.41460 Eigenvalues --- 0.41948 0.46404 0.47100 0.50837 0.67062 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.82241311D-04 EMin= 5.07827319D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01962898 RMS(Int)= 0.00026073 Iteration 2 RMS(Cart)= 0.00034062 RMS(Int)= 0.00003974 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003974 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52976 -0.00005 0.00000 -0.00024 -0.00024 2.52951 R2 2.84000 -0.00001 0.00000 0.00000 0.00000 2.84001 R3 2.06391 -0.00003 0.00000 -0.00009 -0.00009 2.06382 R4 2.84498 -0.00037 0.00000 -0.00094 -0.00094 2.84404 R5 2.06663 -0.00002 0.00000 0.00004 0.00004 2.06667 R6 2.08042 -0.00001 0.00000 0.00001 0.00001 2.08043 R7 2.91819 -0.00148 0.00000 -0.00017 -0.00017 2.91802 R8 3.64042 0.00077 0.00000 0.00024 0.00024 3.64066 R9 2.07337 0.00006 0.00000 -0.00012 -0.00012 2.07324 R10 2.06962 -0.00003 0.00000 0.00015 0.00015 2.06978 R11 2.07414 -0.00016 0.00000 0.00000 0.00000 2.07415 R12 3.57934 0.00014 0.00000 0.00027 0.00027 3.57961 R13 3.57696 0.00000 0.00000 0.00013 0.00013 3.57709 R14 3.58361 0.00006 0.00000 -0.00022 -0.00022 3.58339 R15 2.07191 0.00003 0.00000 0.00001 0.00001 2.07192 R16 2.07166 0.00000 0.00000 0.00002 0.00002 2.07167 R17 2.07161 0.00000 0.00000 0.00002 0.00002 2.07163 R18 2.07177 -0.00002 0.00000 -0.00006 -0.00006 2.07172 R19 2.07231 0.00002 0.00000 0.00002 0.00002 2.07233 R20 2.07040 -0.00003 0.00000 0.00010 0.00010 2.07050 R21 2.66199 0.00002 0.00000 -0.00004 -0.00004 2.66195 R22 2.65822 0.00002 0.00000 0.00005 0.00005 2.65827 R23 2.63630 0.00001 0.00000 0.00002 0.00002 2.63631 R24 2.05761 0.00001 0.00000 -0.00001 -0.00001 2.05760 R25 2.63914 -0.00001 0.00000 0.00001 0.00001 2.63916 R26 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05474 R27 2.63636 0.00000 0.00000 0.00002 0.00002 2.63638 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63966 0.00000 0.00000 -0.00003 -0.00003 2.63964 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 R32 2.07676 -0.00002 0.00000 -0.00010 -0.00010 2.07666 R33 2.07654 -0.00004 0.00000 -0.00011 -0.00011 2.07643 R34 2.07053 -0.00003 0.00000 -0.00013 -0.00013 2.07039 A1 2.18399 0.00000 0.00000 0.00020 0.00020 2.18419 A2 2.07350 0.00000 0.00000 -0.00019 -0.00020 2.07331 A3 2.02564 0.00000 0.00000 0.00004 0.00003 2.02568 A4 2.20819 -0.00001 0.00000 -0.00065 -0.00075 2.20745 A5 2.06100 -0.00001 0.00000 0.00002 -0.00008 2.06092 A6 2.01382 0.00002 0.00000 0.00108 0.00098 2.01481 A7 1.89162 0.00018 0.00000 0.00009 -0.00033 1.89129 A8 1.95369 -0.00048 0.00000 -0.00812 -0.00819 1.94551 A9 1.91792 0.00043 0.00000 0.00876 0.00872 1.92663 A10 1.91632 -0.00126 0.00000 -0.02493 -0.02498 1.89134 A11 1.81645 0.00106 0.00000 0.02561 0.02559 1.84204 A12 1.96180 0.00015 0.00000 0.00058 0.00066 1.96246 A13 1.93753 0.00026 0.00000 -0.00041 -0.00041 1.93712 A14 1.94568 -0.00006 0.00000 -0.00018 -0.00018 1.94550 A15 1.94316 -0.00052 0.00000 -0.00012 -0.00012 1.94304 A16 1.88587 -0.00002 0.00000 0.00070 0.00070 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0.00000 -0.00003 -0.00003 2.07121 A55 1.94615 0.00015 0.00000 0.00001 0.00001 1.94616 A56 1.94453 -0.00016 0.00000 -0.00044 -0.00044 1.94409 A57 1.94541 0.00001 0.00000 0.00013 0.00013 1.94554 A58 1.85815 0.00001 0.00000 0.00006 0.00006 1.85821 A59 1.88247 -0.00005 0.00000 0.00013 0.00013 1.88259 A60 1.88328 0.00005 0.00000 0.00013 0.00013 1.88341 D1 3.14127 0.00043 0.00000 0.01426 0.01425 -3.12766 D2 0.02061 -0.00016 0.00000 -0.01245 -0.01244 0.00817 D3 0.01008 0.00026 0.00000 0.00908 0.00907 0.01915 D4 -3.11058 -0.00033 0.00000 -0.01763 -0.01762 -3.12821 D5 2.10883 -0.00007 0.00000 -0.00505 -0.00505 2.10378 D6 -2.10092 -0.00007 0.00000 -0.00526 -0.00526 -2.10618 D7 0.00392 -0.00012 0.00000 -0.00531 -0.00531 -0.00139 D8 -1.04291 0.00010 0.00000 0.00001 0.00001 -1.04291 D9 1.03052 0.00009 0.00000 -0.00020 -0.00020 1.03032 D10 3.13536 0.00004 0.00000 -0.00025 -0.00025 3.13511 D11 -0.17454 -0.00124 0.00000 0.00000 0.00000 -0.17454 D12 -2.29055 0.00051 0.00000 0.03624 0.03624 -2.25431 D13 1.79987 0.00033 0.00000 0.03483 0.03485 1.83471 D14 2.94662 -0.00067 0.00000 0.02607 0.02607 2.97269 D15 0.83060 0.00108 0.00000 0.06231 0.06231 0.89291 D16 -1.36216 0.00090 0.00000 0.06091 0.06092 -1.30124 D17 1.03920 -0.00046 0.00000 -0.00780 -0.00772 1.03148 D18 -3.14047 -0.00035 0.00000 -0.00731 -0.00724 3.13547 D19 -1.04387 -0.00045 0.00000 -0.00748 -0.00740 -1.05127 D20 -1.06249 0.00048 0.00000 0.01431 0.01422 -1.04827 D21 1.04102 0.00058 0.00000 0.01479 0.01470 1.05572 D22 3.13763 0.00049 0.00000 0.01462 0.01454 -3.13102 D23 -3.07552 -0.00014 0.00000 -0.00201 -0.00200 -3.07751 D24 -0.97200 -0.00003 0.00000 -0.00153 -0.00151 -0.97351 D25 1.12460 -0.00012 0.00000 -0.00169 -0.00168 1.12292 D26 1.02830 -0.00039 0.00000 -0.00804 -0.00810 1.02020 D27 -1.07231 -0.00043 0.00000 -0.00723 -0.00729 -1.07960 D28 3.13409 -0.00037 0.00000 -0.00732 -0.00738 3.12671 D29 3.05073 0.00057 0.00000 0.00945 0.00951 3.06023 D30 0.95011 0.00054 0.00000 0.01026 0.01032 0.96043 D31 -1.12668 0.00059 0.00000 0.01018 0.01023 -1.11644 D32 -1.15983 -0.00021 0.00000 -0.00452 -0.00452 -1.16436 D33 3.02274 -0.00024 0.00000 -0.00371 -0.00371 3.01903 D34 0.94595 -0.00019 0.00000 -0.00380 -0.00380 0.94215 D35 3.12453 0.00005 0.00000 -0.00257 -0.00257 3.12196 D36 -1.07991 0.00007 0.00000 -0.00277 -0.00277 -1.08268 D37 1.01415 0.00004 0.00000 -0.00244 -0.00244 1.01171 D38 -1.06204 -0.00002 0.00000 -0.00501 -0.00501 -1.06704 D39 1.01671 -0.00001 0.00000 -0.00520 -0.00521 1.01150 D40 3.11077 -0.00004 0.00000 -0.00488 -0.00488 3.10589 D41 1.02905 -0.00003 0.00000 -0.00450 -0.00450 1.02455 D42 3.10779 -0.00001 0.00000 -0.00470 -0.00470 3.10310 D43 -1.08133 -0.00005 0.00000 -0.00437 -0.00437 -1.08570 D44 3.09700 0.00012 0.00000 -0.00220 -0.00220 3.09480 D45 -1.09490 0.00010 0.00000 -0.00159 -0.00159 -1.09648 D46 1.00030 0.00011 0.00000 -0.00315 -0.00315 0.99715 D47 0.99163 -0.00009 0.00000 -0.00208 -0.00208 0.98955 D48 3.08292 -0.00011 0.00000 -0.00147 -0.00147 3.08146 D49 -1.10507 -0.00010 0.00000 -0.00302 -0.00302 -1.10809 D50 -1.10964 0.00001 0.00000 -0.00175 -0.00175 -1.11138 D51 0.98166 0.00000 0.00000 -0.00113 -0.00113 0.98052 D52 3.07685 0.00001 0.00000 -0.00269 -0.00269 3.07416 D53 1.15450 -0.00015 0.00000 0.00411 0.00411 1.15861 D54 -1.97804 -0.00015 0.00000 0.00382 0.00382 -1.97422 D55 -3.02201 0.00010 0.00000 0.00597 0.00597 -3.01604 D56 0.12864 0.00011 0.00000 0.00567 0.00567 0.13431 D57 -0.92464 0.00006 0.00000 0.00610 0.00610 -0.91854 D58 2.22601 0.00006 0.00000 0.00580 0.00580 2.23182 D59 -3.13217 0.00000 0.00000 -0.00015 -0.00015 -3.13232 D60 0.01183 0.00001 0.00000 0.00012 0.00012 0.01195 D61 0.00081 0.00000 0.00000 0.00013 0.00013 0.00094 D62 -3.13838 0.00001 0.00000 0.00040 0.00040 -3.13798 D63 3.13392 0.00000 0.00000 0.00017 0.00017 3.13409 D64 -0.01033 -0.00001 0.00000 0.00010 0.00010 -0.01023 D65 0.00109 0.00000 0.00000 -0.00011 -0.00011 0.00098 D66 3.14004 0.00000 0.00000 -0.00019 -0.00019 3.13985 D67 -0.00165 0.00000 0.00000 -0.00008 -0.00008 -0.00173 D68 -3.14137 0.00000 0.00000 0.00003 0.00003 -3.14134 D69 3.13757 -0.00001 0.00000 -0.00035 -0.00035 3.13722 D70 -0.00216 0.00000 0.00000 -0.00024 -0.00024 -0.00239 D71 0.00058 0.00000 0.00000 0.00001 0.00001 0.00059 D72 -3.14028 0.00000 0.00000 0.00007 0.00007 -3.14021 D73 3.14030 0.00000 0.00000 -0.00010 -0.00010 3.14020 D74 -0.00056 0.00000 0.00000 -0.00004 -0.00004 -0.00060 D75 0.00128 0.00000 0.00000 0.00001 0.00001 0.00129 D76 -3.14015 0.00000 0.00000 0.00007 0.00007 -3.14008 D77 -3.14104 0.00000 0.00000 -0.00006 -0.00006 -3.14109 D78 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D79 -0.00215 0.00000 0.00000 0.00005 0.00005 -0.00210 D80 -3.14113 0.00000 0.00000 0.00012 0.00012 -3.14100 D81 3.13928 0.00000 0.00000 -0.00001 -0.00001 3.13927 D82 0.00031 0.00000 0.00000 0.00006 0.00006 0.00037 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.099744 0.001800 NO RMS Displacement 0.019590 0.001200 NO Predicted change in Energy=-1.432053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018705 0.518671 -0.070330 2 6 0 0.201431 0.003058 1.151348 3 6 0 1.422035 0.163839 2.016973 4 1 0 2.217646 0.625787 1.412302 5 6 0 1.932394 -1.199085 2.533084 6 1 0 2.185396 -1.865409 1.699023 7 1 0 2.824328 -1.082615 3.158005 8 1 0 1.169736 -1.708679 3.135886 9 14 0 1.072125 1.407273 3.446326 10 6 0 -0.386359 0.802828 4.493060 11 1 0 -0.589465 1.487369 5.325090 12 1 0 -1.295710 0.749109 3.883116 13 1 0 -0.214825 -0.193590 4.916747 14 6 0 0.664051 3.101169 2.706520 15 1 0 0.412896 3.821797 3.493603 16 1 0 1.509689 3.512226 2.142135 17 1 0 -0.188282 3.033093 2.021413 18 6 0 2.622920 1.561179 4.526650 19 6 0 3.800796 2.136266 4.010750 20 6 0 4.957492 2.250587 4.782257 21 6 0 4.964957 1.790697 6.100925 22 6 0 3.811547 1.217988 6.637572 23 6 0 2.658605 1.105558 5.857039 24 1 0 1.771813 0.655998 6.297863 25 1 0 3.808406 0.858677 7.663808 26 1 0 5.864071 1.879303 6.705474 27 1 0 5.851854 2.699380 4.356855 28 1 0 3.820086 2.506326 2.986910 29 6 0 -1.221548 0.352800 -0.902718 30 1 0 -1.677182 1.323124 -1.144569 31 1 0 -0.998132 -0.134161 -1.862046 32 1 0 -1.974076 -0.252154 -0.384953 33 1 0 0.822787 1.105870 -0.519090 34 1 0 -0.606316 -0.593651 1.584387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338560 0.000000 3 C 2.540094 1.505002 0.000000 4 H 2.654244 2.126266 1.100918 0.000000 5 C 3.659324 2.520034 1.544149 2.160480 0.000000 6 H 3.675459 2.779791 2.191270 2.507849 1.097112 7 H 4.567033 3.476341 2.195911 2.516780 1.095280 8 H 4.070109 2.793931 2.195893 3.085221 1.097591 9 Si 3.777059 2.827870 1.926555 2.461746 2.892607 10 C 4.590136 3.485995 3.132028 4.037729 3.636726 11 H 5.515325 4.499868 4.091638 4.892045 4.622998 12 H 4.172592 3.203214 3.348308 4.296952 4.004835 13 H 5.043093 3.793437 3.348993 4.343895 3.362056 14 C 3.846643 3.497265 3.110936 3.196275 4.486754 15 H 4.875207 4.484823 4.071787 4.219410 5.332985 16 H 4.009913 3.873945 3.351871 3.060293 4.746364 17 H 3.277278 3.176476 3.290252 3.457546 4.761344 18 C 5.385256 4.436666 3.113384 3.276945 3.474218 19 C 5.794484 5.067759 3.677515 3.397035 4.098657 20 C 7.137139 6.391792 4.949825 4.637169 5.109818 21 C 8.010484 7.098249 5.646027 5.557691 5.555604 22 C 7.737612 6.678895 5.307629 5.494968 5.120574 23 C 6.515153 5.421875 4.142709 4.492250 4.109433 24 H 6.606522 5.420244 4.323260 4.905954 4.200081 25 H 8.619416 7.493629 6.169628 6.454927 5.837648 26 H 9.051583 8.150711 6.682555 6.548694 6.507180 27 H 7.640752 7.033684 5.614919 5.116410 5.821197 28 H 5.267636 4.767630 3.489795 2.929784 4.183229 29 C 1.502868 2.523169 3.943202 4.154744 4.915326 30 H 2.162676 3.246998 4.576509 4.711003 5.737221 31 H 2.161110 3.246279 4.581791 4.651893 5.388804 32 H 2.159707 2.675479 4.180415 4.644506 4.967104 33 H 1.092125 2.095863 2.770946 2.430306 3.982438 34 H 2.089498 1.093636 2.207970 3.080812 2.776982 6 7 8 9 10 6 H 0.000000 7 H 1.774719 0.000000 8 H 1.766552 1.769215 0.000000 9 Si 3.873357 3.058250 3.132900 0.000000 10 C 4.641126 3.955475 3.251310 1.894249 0.000000 11 H 5.664746 4.791144 4.254660 2.509392 1.096414 12 H 4.870736 4.566806 3.560548 2.496118 1.096283 13 H 4.348539 3.622153 2.717346 2.526092 1.096258 14 C 5.291167 4.730189 4.855380 1.892913 3.094747 15 H 6.221462 5.475481 5.593473 2.503347 3.279009 16 H 5.438004 4.885983 5.325501 2.514598 4.057423 17 H 5.452853 5.225583 5.056745 2.502457 3.335019 18 C 4.464125 2.983857 3.839003 1.896247 3.103544 19 C 4.895611 3.470139 4.740408 2.880218 4.420741 20 C 5.842283 4.277712 5.721313 4.194278 5.544040 21 C 6.361589 4.636701 5.953218 4.727373 5.674302 22 C 6.044913 4.286579 5.273173 4.210026 4.732199 23 C 5.132219 3.478556 4.188238 2.901636 3.350208 24 H 5.260976 3.740224 3.994032 3.030716 2.817194 25 H 6.755255 5.003927 5.835750 5.057208 5.258595 26 H 7.253969 5.531504 6.903069 5.814431 6.717251 27 H 6.429952 4.990656 6.545532 5.034324 6.521562 28 H 4.841790 3.728445 4.981247 2.995041 4.781691 29 C 4.826674 5.909230 5.126233 5.028621 5.478548 30 H 5.759537 6.675576 5.968171 5.351830 5.806874 31 H 5.080678 6.380571 5.670810 5.902609 6.452874 32 H 4.924100 6.022201 4.939770 5.168340 5.237255 33 H 3.950346 4.724052 4.626112 3.984663 5.164834 34 H 3.069881 3.805875 2.608601 3.207441 3.234024 11 12 13 14 15 11 H 0.000000 12 H 1.767229 0.000000 13 H 1.769950 1.767876 0.000000 14 C 3.321530 3.279821 4.063614 0.000000 15 H 3.131873 3.537296 4.306124 1.096304 0.000000 16 H 4.317140 4.305356 4.940191 1.096632 1.767839 17 H 3.669399 3.147843 4.335336 1.095662 1.775053 18 C 3.310947 4.053301 3.359194 3.085710 3.325926 19 C 4.628493 5.283453 4.730146 3.531462 3.819205 20 C 5.625469 6.493491 5.722321 4.844153 4.978221 21 C 5.616541 6.723060 5.671844 5.633571 5.625367 22 C 4.600444 5.821594 4.600594 5.376456 5.311797 23 C 3.313413 4.433964 3.290674 4.229241 4.243465 24 H 2.685721 3.905044 2.564374 4.483720 4.442163 25 H 5.020570 6.352766 4.983974 6.284143 6.140047 26 H 6.611142 7.778529 6.667039 6.672691 6.618513 27 H 6.625484 7.423992 6.744431 5.458786 5.620257 28 H 5.094065 5.482916 5.224397 3.223820 3.687295 29 C 6.361790 4.802788 5.931122 4.912801 5.833780 30 H 6.562514 5.074704 6.417044 4.844966 5.667842 31 H 7.379112 5.820275 6.824158 5.839693 6.806143 32 H 6.127616 4.436115 5.586270 5.268936 6.110475 33 H 6.024487 4.898441 5.684502 3.796179 4.862713 34 H 4.280629 2.749986 3.379043 4.065059 4.917325 16 17 18 19 20 16 H 0.000000 17 H 1.768402 0.000000 18 C 3.275939 4.042968 0.000000 19 C 3.261006 4.546922 1.408642 0.000000 20 C 4.522093 5.891822 2.447620 1.395076 0.000000 21 C 5.529426 6.688934 2.831283 2.417338 1.396582 22 C 5.547164 6.371982 2.446754 2.782722 2.412808 23 C 4.573026 5.150940 1.406698 2.403278 2.784085 24 H 5.049438 5.270728 2.163546 3.396889 3.871476 25 H 6.543263 7.248325 3.426463 3.870030 3.400169 26 H 6.515454 7.739679 3.918360 3.403626 2.158356 27 H 4.941670 6.484512 3.427878 2.154930 1.087320 28 H 2.657708 4.156523 2.167327 1.088836 2.140646 29 C 5.168439 4.099043 6.761520 7.248922 8.608198 30 H 5.074518 3.894131 7.121114 7.566159 8.944627 31 H 5.968147 5.076279 7.536686 7.916710 9.235976 32 H 5.717810 4.446628 6.967380 7.640413 9.000578 33 H 3.653012 3.345236 5.376548 5.518125 6.819856 34 H 4.652611 3.676821 4.871157 5.723838 7.019404 21 22 23 24 25 21 C 0.000000 22 C 1.395112 0.000000 23 C 2.418296 1.396835 0.000000 24 H 3.394480 2.142837 1.087580 0.000000 25 H 2.156125 1.087325 2.155785 2.460608 0.000000 26 H 1.087077 2.157499 3.404928 4.290594 2.487136 27 H 2.157330 3.399859 3.871390 4.958796 4.301140 28 H 3.394104 3.871332 3.398356 4.310631 4.958655 29 C 9.454704 9.106952 7.830489 7.803878 9.946945 30 H 9.840418 9.523598 8.238258 8.229849 10.387246 31 H 10.132741 9.859251 8.630927 8.653385 10.715896 32 H 9.715454 9.216865 7.890981 7.714691 9.972642 33 H 7.839079 7.756485 6.635152 6.897382 8.714060 34 H 7.557997 6.952282 5.639377 5.425309 7.652345 26 27 28 29 30 26 H 0.000000 27 H 2.487707 0.000000 28 H 4.289376 2.458069 0.000000 29 C 10.508130 9.121544 6.721976 0.000000 30 H 10.899679 9.425823 6.977753 1.098919 0.000000 31 H 11.160030 9.676053 7.328013 1.098797 1.760558 32 H 10.782106 9.614650 7.249206 1.095605 1.773883 33 H 8.843476 7.183706 4.820489 2.212147 2.586169 34 H 8.614345 7.761353 5.583007 2.731295 3.502567 31 32 33 34 31 H 0.000000 32 H 1.774315 0.000000 33 H 2.580108 3.112020 0.000000 34 H 3.498936 2.421918 3.058648 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317070 0.2972683 0.2934439 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.0974256808 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.002010 0.002233 0.000045 Rot= 1.000000 -0.000235 0.000083 -0.000270 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943942933 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037060 -0.000046766 0.000006576 2 6 -0.000079554 0.000008289 -0.000047325 3 6 0.000024739 0.000000655 0.000033705 4 1 0.000006111 0.000017541 0.000005101 5 6 0.000008626 -0.000004717 -0.000014929 6 1 0.000008517 0.000015835 -0.000007358 7 1 0.000004423 0.000001347 -0.000004604 8 1 0.000009104 0.000007432 -0.000006292 9 14 0.000026573 -0.000024223 -0.000000935 10 6 -0.000007049 -0.000017040 -0.000007322 11 1 -0.000001432 -0.000010035 -0.000001827 12 1 0.000006612 -0.000003788 -0.000001205 13 1 0.000004403 -0.000003909 0.000002542 14 6 -0.000004345 0.000013199 -0.000003874 15 1 -0.000010789 0.000000553 0.000005767 16 1 -0.000001973 -0.000002939 0.000006925 17 1 -0.000014342 0.000010161 0.000015063 18 6 -0.000007773 0.000002556 -0.000001663 19 6 0.000009413 0.000016025 -0.000003197 20 6 -0.000003697 0.000004789 0.000014086 21 6 -0.000009716 -0.000001307 -0.000001623 22 6 0.000002842 0.000003499 -0.000005054 23 6 -0.000002514 -0.000008402 0.000001010 24 1 -0.000001407 -0.000002848 0.000001443 25 1 -0.000004914 0.000000732 0.000001308 26 1 -0.000002115 0.000008082 0.000000482 27 1 -0.000004582 0.000008909 0.000004512 28 1 -0.000004546 -0.000000385 0.000004322 29 6 0.000026667 -0.000007505 -0.000016773 30 1 0.000002512 -0.000001799 0.000003532 31 1 0.000000285 -0.000001034 -0.000004267 32 1 -0.000000867 -0.000004308 -0.000002780 33 1 0.000007118 0.000001116 0.000010118 34 1 -0.000023389 0.000020285 0.000014534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079554 RMS 0.000014592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079374 RMS 0.000014786 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 71 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-04 DEPred=-1.43D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 7.8780D-01 3.6467D-01 Trust test= 1.01D+00 RLast= 1.22D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00084 0.00153 0.00203 0.00251 Eigenvalues --- 0.00308 0.01174 0.01272 0.01988 0.02021 Eigenvalues --- 0.02063 0.02141 0.02187 0.02376 0.02431 Eigenvalues --- 0.02518 0.02642 0.02706 0.02748 0.03028 Eigenvalues --- 0.03132 0.03523 0.03602 0.03919 0.04281 Eigenvalues --- 0.04707 0.04822 0.05017 0.05270 0.05385 Eigenvalues --- 0.06964 0.07084 0.08402 0.08506 0.11251 Eigenvalues --- 0.11540 0.11696 0.12080 0.12206 0.12697 Eigenvalues --- 0.13211 0.13235 0.13376 0.13649 0.14099 Eigenvalues --- 0.14315 0.14568 0.14886 0.15030 0.15796 Eigenvalues --- 0.15911 0.16019 0.16037 0.16382 0.16611 Eigenvalues --- 0.16688 0.17016 0.17824 0.18657 0.18980 Eigenvalues --- 0.19553 0.19761 0.21477 0.21758 0.22285 Eigenvalues --- 0.27806 0.30243 0.31659 0.32553 0.33418 Eigenvalues --- 0.33667 0.33706 0.33814 0.33857 0.33936 Eigenvalues --- 0.34003 0.34051 0.34102 0.34187 0.34338 Eigenvalues --- 0.34549 0.34640 0.35082 0.35137 0.35149 Eigenvalues --- 0.35280 0.35347 0.35647 0.36539 0.41460 Eigenvalues --- 0.41948 0.46404 0.47100 0.50837 0.67061 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.53690989D-07 EMin= 5.07977841D-04 Quartic linear search produced a step of 0.02929. Iteration 1 RMS(Cart)= 0.00612862 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52951 -0.00004 -0.00001 -0.00007 -0.00008 2.52943 R2 2.84001 0.00000 0.00000 -0.00004 -0.00004 2.83997 R3 2.06382 0.00000 0.00000 0.00000 0.00000 2.06381 R4 2.84404 0.00006 -0.00003 0.00029 0.00027 2.84431 R5 2.06667 0.00001 0.00000 0.00003 0.00003 2.06670 R6 2.08043 0.00001 0.00000 0.00002 0.00002 2.08045 R7 2.91802 -0.00002 -0.00001 0.00018 0.00017 2.91819 R8 3.64066 0.00000 0.00001 -0.00030 -0.00029 3.64037 R9 2.07324 0.00000 0.00000 -0.00003 -0.00003 2.07321 R10 2.06978 0.00000 0.00000 0.00003 0.00003 2.06981 R11 2.07415 -0.00001 0.00000 -0.00004 -0.00004 2.07410 R12 3.57961 0.00000 0.00001 -0.00002 -0.00002 3.57960 R13 3.57709 0.00002 0.00000 0.00010 0.00010 3.57719 R14 3.58339 0.00000 -0.00001 0.00001 0.00000 3.58339 R15 2.07192 0.00000 0.00000 -0.00001 -0.00001 2.07191 R16 2.07167 -0.00001 0.00000 0.00001 0.00001 2.07168 R17 2.07163 0.00000 0.00000 -0.00002 -0.00002 2.07161 R18 2.07172 0.00001 0.00000 0.00002 0.00001 2.07173 R19 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R20 2.07050 0.00000 0.00000 -0.00002 -0.00002 2.07048 R21 2.66195 0.00001 0.00000 0.00001 0.00001 2.66195 R22 2.65827 0.00000 0.00000 0.00003 0.00003 2.65830 R23 2.63631 0.00000 0.00000 -0.00001 -0.00001 2.63631 R24 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05759 R25 2.63916 -0.00001 0.00000 -0.00001 -0.00001 2.63915 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63638 0.00000 0.00000 -0.00001 -0.00001 2.63637 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63964 0.00000 0.00000 0.00000 0.00000 2.63963 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05523 0.00000 0.00000 0.00001 0.00001 2.05524 R32 2.07666 0.00000 0.00000 0.00000 0.00000 2.07665 R33 2.07643 0.00000 0.00000 0.00000 0.00000 2.07642 R34 2.07039 0.00000 0.00000 0.00002 0.00002 2.07041 A1 2.18419 0.00003 0.00001 0.00020 0.00020 2.18439 A2 2.07331 -0.00003 -0.00001 -0.00020 -0.00021 2.07310 A3 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 A4 2.20745 -0.00008 -0.00002 -0.00058 -0.00061 2.20684 A5 2.06092 0.00004 0.00000 0.00025 0.00024 2.06116 A6 2.01481 0.00004 0.00003 0.00034 0.00036 2.01517 A7 1.89129 -0.00001 -0.00001 -0.00015 -0.00017 1.89112 A8 1.94551 -0.00002 -0.00024 -0.00007 -0.00031 1.94520 A9 1.92663 0.00006 0.00026 0.00092 0.00117 1.92781 A10 1.89134 0.00001 -0.00073 -0.00021 -0.00095 1.89039 A11 1.84204 0.00000 0.00075 0.00005 0.00080 1.84284 A12 1.96246 -0.00003 0.00002 -0.00055 -0.00052 1.96193 A13 1.93712 -0.00002 -0.00001 -0.00020 -0.00022 1.93690 A14 1.94550 0.00000 -0.00001 0.00006 0.00005 1.94555 A15 1.94304 0.00000 0.00000 0.00009 0.00008 1.94312 A16 1.88656 0.00000 0.00002 -0.00007 -0.00004 1.88652 A17 1.87107 0.00001 0.00000 0.00007 0.00007 1.87114 A18 1.87744 0.00000 0.00000 0.00006 0.00006 1.87750 A19 1.92183 -0.00002 0.00003 -0.00030 -0.00027 1.92156 A20 1.90366 0.00004 -0.00008 0.00107 0.00099 1.90465 A21 1.90343 -0.00001 0.00004 -0.00033 -0.00029 1.90314 A22 1.91296 -0.00001 0.00000 -0.00023 -0.00023 1.91273 A23 1.91853 0.00001 -0.00002 0.00014 0.00012 1.91865 A24 1.90322 -0.00002 0.00002 -0.00034 -0.00032 1.90291 A25 1.94201 0.00000 -0.00001 0.00001 0.00000 1.94200 A26 1.92501 -0.00001 0.00002 -0.00009 -0.00007 1.92494 A27 1.96397 0.00000 0.00001 0.00005 0.00006 1.96403 A28 1.87460 0.00000 -0.00001 0.00002 0.00001 1.87461 A29 1.87882 0.00000 0.00000 0.00000 -0.00001 1.87882 A30 1.87579 0.00000 0.00000 0.00002 0.00001 1.87580 A31 1.93586 0.00000 0.00004 -0.00038 -0.00034 1.93552 A32 1.95016 -0.00001 -0.00002 0.00005 0.00004 1.95020 A33 1.93530 0.00001 -0.00001 0.00038 0.00038 1.93567 A34 1.87524 0.00000 0.00000 0.00001 0.00001 1.87525 A35 1.88762 -0.00001 0.00001 -0.00004 -0.00004 1.88758 A36 1.87691 0.00000 -0.00002 -0.00002 -0.00005 1.87686 A37 2.10404 0.00000 0.00001 -0.00004 -0.00003 2.10401 A38 2.13326 0.00000 -0.00001 0.00003 0.00002 2.13328 A39 2.04586 0.00000 0.00000 0.00001 0.00001 2.04586 A40 2.12259 0.00000 0.00000 0.00000 0.00000 2.12259 A41 2.09202 0.00000 0.00000 -0.00003 -0.00003 2.09199 A42 2.06857 0.00000 0.00000 0.00003 0.00003 2.06860 A43 2.09395 0.00000 0.00000 -0.00001 0.00000 2.09395 A44 2.09376 0.00000 0.00000 0.00002 0.00002 2.09378 A45 2.09547 0.00000 0.00000 -0.00002 -0.00002 2.09546 A46 2.08744 0.00000 0.00000 0.00001 0.00001 2.08745 A47 2.09749 -0.00001 0.00000 -0.00001 -0.00001 2.09748 A48 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A49 2.09497 0.00000 0.00000 0.00001 0.00001 2.09498 A50 2.09566 0.00000 0.00000 -0.00002 -0.00002 2.09564 A51 2.09256 0.00000 0.00000 0.00001 0.00001 2.09257 A52 2.12157 0.00000 0.00000 -0.00002 -0.00002 2.12154 A53 2.09040 0.00000 0.00000 0.00004 0.00004 2.09044 A54 2.07121 0.00000 0.00000 -0.00002 -0.00002 2.07119 A55 1.94616 -0.00001 0.00000 -0.00008 -0.00008 1.94608 A56 1.94409 0.00001 -0.00001 0.00006 0.00005 1.94414 A57 1.94554 0.00000 0.00000 0.00004 0.00004 1.94558 A58 1.85821 0.00000 0.00000 0.00002 0.00002 1.85823 A59 1.88259 0.00000 0.00000 -0.00002 -0.00002 1.88257 A60 1.88341 0.00000 0.00000 -0.00002 -0.00002 1.88340 D1 -3.12766 -0.00002 0.00042 -0.00059 -0.00017 -3.12783 D2 0.00817 0.00000 -0.00036 -0.00052 -0.00089 0.00728 D3 0.01915 -0.00001 0.00027 -0.00017 0.00009 0.01924 D4 -3.12821 0.00000 -0.00052 -0.00011 -0.00062 -3.12883 D5 2.10378 0.00000 -0.00015 0.00027 0.00013 2.10391 D6 -2.10618 0.00000 -0.00015 0.00029 0.00014 -2.10605 D7 -0.00139 0.00000 -0.00016 0.00033 0.00018 -0.00122 D8 -1.04291 0.00000 0.00000 -0.00013 -0.00013 -1.04304 D9 1.03032 0.00000 -0.00001 -0.00011 -0.00012 1.03020 D10 3.13511 0.00000 -0.00001 -0.00007 -0.00008 3.13503 D11 -0.17454 0.00003 0.00000 0.00000 0.00000 -0.17454 D12 -2.25431 0.00004 0.00106 0.00040 0.00146 -2.25285 D13 1.83471 0.00005 0.00102 0.00047 0.00149 1.83621 D14 2.97269 0.00001 0.00076 -0.00006 0.00070 2.97339 D15 0.89291 0.00003 0.00183 0.00034 0.00216 0.89508 D16 -1.30124 0.00003 0.00178 0.00041 0.00219 -1.29905 D17 1.03148 -0.00002 -0.00023 0.00045 0.00022 1.03170 D18 3.13547 -0.00002 -0.00021 0.00027 0.00006 3.13553 D19 -1.05127 -0.00002 -0.00022 0.00044 0.00022 -1.05105 D20 -1.04827 0.00001 0.00042 0.00081 0.00123 -1.04705 D21 1.05572 0.00000 0.00043 0.00063 0.00106 1.05678 D22 -3.13102 0.00000 0.00043 0.00080 0.00123 -3.12980 D23 -3.07751 0.00002 -0.00006 0.00120 0.00114 -3.07637 D24 -0.97351 0.00002 -0.00004 0.00102 0.00097 -0.97254 D25 1.12292 0.00002 -0.00005 0.00119 0.00114 1.12406 D26 1.02020 0.00000 -0.00024 0.00508 0.00484 1.02504 D27 -1.07960 0.00000 -0.00021 0.00488 0.00467 -1.07493 D28 3.12671 0.00000 -0.00022 0.00486 0.00464 3.13135 D29 3.06023 0.00001 0.00028 0.00539 0.00567 3.06590 D30 0.96043 0.00001 0.00030 0.00520 0.00550 0.96593 D31 -1.11644 0.00001 0.00030 0.00517 0.00547 -1.11097 D32 -1.16436 0.00001 -0.00013 0.00487 0.00474 -1.15962 D33 3.01903 0.00000 -0.00011 0.00468 0.00457 3.02360 D34 0.94215 0.00001 -0.00011 0.00465 0.00454 0.94669 D35 3.12196 -0.00001 -0.00008 0.00097 0.00089 3.12286 D36 -1.08268 -0.00001 -0.00008 0.00094 0.00086 -1.08182 D37 1.01171 -0.00001 -0.00007 0.00093 0.00086 1.01258 D38 -1.06704 0.00001 -0.00015 0.00195 0.00181 -1.06524 D39 1.01150 0.00001 -0.00015 0.00192 0.00177 1.01328 D40 3.10589 0.00002 -0.00014 0.00192 0.00177 3.10767 D41 1.02455 0.00000 -0.00013 0.00148 0.00135 1.02590 D42 3.10310 0.00000 -0.00014 0.00145 0.00131 3.10441 D43 -1.08570 0.00000 -0.00013 0.00144 0.00131 -1.08438 D44 3.09480 0.00000 -0.00006 0.00423 0.00417 3.09897 D45 -1.09648 0.00000 -0.00005 0.00402 0.00398 -1.09251 D46 0.99715 0.00001 -0.00009 0.00429 0.00420 1.00135 D47 0.98955 0.00001 -0.00006 0.00408 0.00402 0.99357 D48 3.08146 0.00000 -0.00004 0.00387 0.00383 3.08529 D49 -1.10809 0.00001 -0.00009 0.00414 0.00405 -1.10404 D50 -1.11138 0.00000 -0.00005 0.00426 0.00421 -1.10717 D51 0.98052 0.00000 -0.00003 0.00405 0.00402 0.98454 D52 3.07416 0.00001 -0.00008 0.00432 0.00424 3.07840 D53 1.15861 0.00002 0.00012 0.00260 0.00272 1.16134 D54 -1.97422 0.00002 0.00011 0.00235 0.00247 -1.97176 D55 -3.01604 0.00000 0.00017 0.00211 0.00229 -3.01376 D56 0.13431 0.00000 0.00017 0.00186 0.00203 0.13634 D57 -0.91854 -0.00001 0.00018 0.00170 0.00188 -0.91666 D58 2.23182 -0.00001 0.00017 0.00145 0.00162 2.23344 D59 -3.13232 0.00000 0.00000 -0.00020 -0.00021 -3.13253 D60 0.01195 0.00000 0.00000 -0.00018 -0.00017 0.01177 D61 0.00094 0.00000 0.00000 0.00004 0.00004 0.00098 D62 -3.13798 0.00000 0.00001 0.00006 0.00007 -3.13791 D63 3.13409 0.00000 0.00001 0.00019 0.00020 3.13428 D64 -0.01023 0.00000 0.00000 0.00007 0.00007 -0.01015 D65 0.00098 0.00000 0.00000 -0.00005 -0.00006 0.00093 D66 3.13985 0.00000 -0.00001 -0.00017 -0.00018 3.13967 D67 -0.00173 0.00000 0.00000 0.00001 0.00000 -0.00173 D68 -3.14134 0.00000 0.00000 0.00004 0.00004 -3.14131 D69 3.13722 0.00000 -0.00001 -0.00002 -0.00003 3.13719 D70 -0.00239 0.00000 -0.00001 0.00001 0.00001 -0.00239 D71 0.00059 0.00000 0.00000 -0.00003 -0.00003 0.00056 D72 -3.14021 0.00000 0.00000 0.00005 0.00005 -3.14016 D73 3.14020 0.00000 0.00000 -0.00006 -0.00007 3.14013 D74 -0.00060 0.00000 0.00000 0.00002 0.00002 -0.00058 D75 0.00129 0.00000 0.00000 0.00002 0.00002 0.00131 D76 -3.14008 0.00000 0.00000 0.00011 0.00011 -3.13998 D77 -3.14109 0.00000 0.00000 -0.00006 -0.00007 -3.14116 D78 0.00072 0.00000 0.00000 0.00002 0.00002 0.00074 D79 -0.00210 0.00000 0.00000 0.00003 0.00003 -0.00208 D80 -3.14100 0.00000 0.00000 0.00014 0.00015 -3.14086 D81 3.13927 0.00000 0.00000 -0.00006 -0.00006 3.13921 D82 0.00037 0.00000 0.00000 0.00006 0.00006 0.00043 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.021122 0.001800 NO RMS Displacement 0.006128 0.001200 NO Predicted change in Energy=-5.459304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023332 0.518399 -0.072047 2 6 0 0.200361 0.003712 1.150814 3 6 0 1.419208 0.161974 2.019618 4 1 0 2.217800 0.620544 1.416287 5 6 0 1.924790 -1.202261 2.537236 6 1 0 2.178423 -1.869063 1.703770 7 1 0 2.815368 -1.088033 3.164530 8 1 0 1.159265 -1.710009 3.137916 9 14 0 1.070578 1.406201 3.448387 10 6 0 -0.386050 0.801234 4.497386 11 1 0 -0.589193 1.486591 5.328728 12 1 0 -1.295920 0.745606 3.888383 13 1 0 -0.212868 -0.194412 4.922190 14 6 0 0.660421 3.100082 2.709562 15 1 0 0.414279 3.821262 3.497733 16 1 0 1.503548 3.509949 2.140576 17 1 0 -0.195585 3.032876 2.028982 18 6 0 2.622970 1.561315 4.526242 19 6 0 3.798847 2.139434 4.009160 20 6 0 4.956615 2.254945 4.778876 21 6 0 4.967202 1.793224 6.096877 22 6 0 3.815820 1.217536 6.634681 23 6 0 2.661770 1.103942 5.855959 24 1 0 1.776570 0.652172 6.297737 25 1 0 3.815113 0.856883 7.660451 26 1 0 5.867149 1.882793 6.700041 27 1 0 5.849377 2.706113 4.352628 28 1 0 3.815644 2.510978 2.985820 29 6 0 -1.214552 0.355671 -0.908536 30 1 0 -1.666005 1.327259 -1.153130 31 1 0 -0.989498 -0.133244 -1.866485 32 1 0 -1.970970 -0.246055 -0.392659 33 1 0 0.830997 1.102217 -0.518776 34 1 0 -0.610930 -0.589206 1.582474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338517 0.000000 3 C 2.539797 1.505143 0.000000 4 H 2.653537 2.126269 1.100929 0.000000 5 C 3.658493 2.519959 1.544241 2.159861 0.000000 6 H 3.673951 2.779528 2.191183 2.506460 1.097096 7 H 4.566346 3.476381 2.196043 2.516482 1.095296 8 H 4.069399 2.793728 2.196016 3.084799 1.097567 9 Si 3.778673 2.828975 1.926402 2.462277 2.892049 10 C 4.596445 3.489909 3.131604 4.038051 3.632652 11 H 5.520955 4.503032 4.091271 4.892488 4.619791 12 H 4.180556 3.206797 3.347361 4.298037 3.999095 13 H 5.050375 3.799117 3.348972 4.343231 3.357581 14 C 3.848157 3.496979 3.111954 3.200952 4.487592 15 H 4.879044 4.486366 4.072480 4.222523 5.332915 16 H 4.004511 3.869319 3.351220 3.063235 4.747600 17 H 3.284028 3.178646 3.293892 3.466867 4.763476 18 C 5.384241 4.437194 3.112935 3.274300 3.475766 19 C 5.791245 5.067599 3.678493 3.395546 4.104336 20 C 7.133324 6.391623 4.950483 4.634585 5.115582 21 C 8.007661 7.098498 5.645642 5.553586 5.558798 22 C 7.736404 6.679649 5.306295 5.490146 5.120592 23 C 6.515019 5.422863 4.141109 4.487926 4.107997 24 H 6.608016 5.421786 4.320915 4.901453 4.195504 25 H 8.618799 7.494646 6.167841 6.449562 5.836157 26 H 9.048367 8.150912 6.682197 6.544393 6.510660 27 H 7.635878 7.033205 5.616224 5.114690 5.828672 28 H 5.263321 4.766960 3.492030 2.930918 4.191026 29 C 1.502848 2.523247 3.943132 4.154034 4.914872 30 H 2.162604 3.247038 4.576326 4.710126 5.736819 31 H 2.161127 3.246322 4.581573 4.650972 5.387822 32 H 2.159727 2.675699 4.180774 4.644251 4.967450 33 H 1.092123 2.095697 2.770107 2.428929 3.980730 34 H 2.089621 1.093652 2.208353 3.081043 2.778000 6 7 8 9 10 6 H 0.000000 7 H 1.774690 0.000000 8 H 1.766566 1.769248 0.000000 9 Si 3.872772 3.057134 3.132893 0.000000 10 C 4.638027 3.949040 3.246921 1.894241 0.000000 11 H 5.662193 4.785758 4.251472 2.509379 1.096408 12 H 4.866219 4.559483 3.552630 2.496056 1.096286 13 H 4.345222 3.613605 2.713561 2.526121 1.096249 14 C 5.292291 4.731923 4.854823 1.892967 3.094530 15 H 6.221761 5.475165 5.592802 2.503135 3.280305 16 H 5.438752 4.889866 5.325522 2.514675 4.057373 17 H 5.456252 5.228499 5.055721 2.502789 3.333095 18 C 4.464467 2.985016 3.843364 1.896248 3.103669 19 C 4.899862 3.478099 4.748123 2.880200 4.420692 20 C 5.846543 4.285621 5.730050 4.194264 5.544058 21 C 6.363098 4.640117 5.960576 4.727363 5.674480 22 C 6.043347 4.284682 5.277799 4.210038 4.732552 23 C 5.129626 3.474498 4.190895 2.901665 3.350607 24 H 5.255725 3.731541 3.993173 3.030805 2.817873 25 H 6.752154 4.999549 5.839160 5.057243 5.259074 26 H 7.255746 5.535252 6.910943 5.814421 6.717437 27 H 6.436194 5.001233 6.555518 5.034317 6.521509 28 H 4.848598 3.739702 4.989610 2.994977 4.781453 29 C 4.825543 5.908841 5.125994 5.030727 5.487161 30 H 5.758297 6.675218 5.968269 5.354351 5.817501 31 H 5.078928 6.379634 5.669868 5.904377 6.460360 32 H 4.924087 6.022587 4.940293 5.170551 5.246077 33 H 3.947629 4.722464 4.624692 3.985999 5.170462 34 H 3.071358 3.806737 2.609443 3.207919 3.237376 11 12 13 14 15 11 H 0.000000 12 H 1.767234 0.000000 13 H 1.769934 1.767879 0.000000 14 C 3.320379 3.280312 4.063502 0.000000 15 H 3.132121 3.540769 4.306742 1.096312 0.000000 16 H 4.317158 4.305049 4.940218 1.096631 1.767852 17 H 3.665276 3.146381 4.334322 1.095652 1.775026 18 C 3.311731 4.053388 3.358769 3.085406 3.323178 19 C 4.628430 5.283370 4.730150 3.530088 3.813844 20 C 5.625717 6.493480 5.722188 4.842891 4.972675 21 C 5.617615 6.723217 5.671306 5.632951 5.621174 22 C 4.602396 5.821921 4.599625 5.376530 5.309455 23 C 3.315593 4.434307 3.289558 4.229632 4.242202 24 H 2.689251 3.905626 2.562557 4.484757 4.442858 25 H 5.023085 6.353231 4.982763 6.284531 6.138521 26 H 6.612249 7.778701 6.666494 6.672011 6.614094 27 H 6.625345 7.423906 6.744499 5.457118 5.613795 28 H 5.093248 5.482631 5.224708 3.221613 3.680786 29 C 6.369734 4.813429 5.941661 4.913039 5.837689 30 H 6.572625 5.088431 6.429356 4.845158 5.672580 31 H 7.386149 5.829646 6.833228 5.840962 6.810546 32 H 6.135604 4.445942 5.598322 5.267317 6.112906 33 H 6.029758 4.906526 5.689905 3.800359 4.868183 34 H 4.282969 2.751026 3.386446 4.061712 4.916451 16 17 18 19 20 16 H 0.000000 17 H 1.768362 0.000000 18 C 3.277451 4.043026 0.000000 19 C 3.261644 4.546959 1.408646 0.000000 20 C 4.523199 5.891711 2.447620 1.395073 0.000000 21 C 5.531398 6.688713 2.831271 2.417328 1.396576 22 C 5.549661 6.371758 2.446750 2.782722 2.412808 23 C 4.575415 5.150827 1.406713 2.403301 2.784103 24 H 5.052071 5.270618 2.163591 3.396931 3.871499 25 H 6.546076 7.248041 3.426470 3.870029 3.400159 26 H 6.517467 7.739395 3.918347 3.403612 2.158343 27 H 4.942222 6.484418 3.427886 2.154940 1.087320 28 H 2.656722 4.156667 2.167309 1.088830 2.140657 29 C 5.160874 4.103015 6.761433 7.245669 8.604487 30 H 5.065442 3.898346 7.120770 7.561315 8.939149 31 H 5.961935 5.082251 7.535809 7.913060 9.231496 32 H 5.709388 4.446091 6.968964 7.639199 8.999511 33 H 3.649884 3.357438 5.373467 5.512365 6.812828 34 H 4.646026 3.673058 4.873256 5.725418 7.021661 21 22 23 24 25 21 C 0.000000 22 C 1.395109 0.000000 23 C 2.418298 1.396833 0.000000 24 H 3.394477 2.142827 1.087586 0.000000 25 H 2.156109 1.087325 2.155790 2.460601 0.000000 26 H 1.087076 2.157496 3.404928 4.290585 2.487113 27 H 2.157314 3.399850 3.871407 4.958819 4.301113 28 H 3.394102 3.871327 3.398363 4.310658 4.958649 29 C 9.452854 9.107556 7.832253 7.808015 9.948683 30 H 9.837640 9.524308 8.240561 8.235441 10.389568 31 H 10.129594 9.858271 8.631253 8.655780 10.715743 32 H 9.716530 9.220224 7.894935 7.720898 9.977365 33 H 7.832787 7.752059 6.632419 6.896485 8.710046 34 H 7.561174 6.955949 5.642694 5.429077 7.656555 26 27 28 29 30 26 H 0.000000 27 H 2.487674 0.000000 28 H 4.289373 2.458111 0.000000 29 C 10.505857 9.116113 6.716713 0.000000 30 H 10.896299 9.417833 6.969977 1.098918 0.000000 31 H 11.156315 9.670032 7.322988 1.098797 1.760570 32 H 10.783065 9.612017 7.245705 1.095614 1.773876 33 H 8.836484 7.175458 4.814034 2.212129 2.586130 34 H 8.617759 7.763275 5.583464 2.731718 3.502792 31 32 33 34 31 H 0.000000 32 H 1.774310 0.000000 33 H 2.580093 3.112034 0.000000 34 H 3.499505 2.422522 3.058646 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298951 0.2972861 0.2934917 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.0536530364 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000512 -0.000274 0.000204 Rot= 1.000000 -0.000037 -0.000080 -0.000125 Ang= -0.02 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943943568 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034044 -0.000071496 -0.000035772 2 6 -0.000052190 0.000123875 0.000054155 3 6 0.000054020 -0.000139360 -0.000044397 4 1 -0.000033541 0.000096297 0.000027154 5 6 -0.000002242 -0.000001353 -0.000000426 6 1 0.000009369 0.000002757 -0.000003781 7 1 0.000003817 0.000002336 -0.000003720 8 1 0.000005373 -0.000000555 -0.000001648 9 14 0.000009105 -0.000001398 -0.000003472 10 6 0.000001143 -0.000015033 -0.000001803 11 1 -0.000004290 -0.000007653 -0.000000336 12 1 -0.000002313 -0.000006414 -0.000001276 13 1 0.000002607 -0.000003901 -0.000002443 14 6 0.000006144 -0.000003678 -0.000001869 15 1 -0.000011087 -0.000000012 0.000002589 16 1 -0.000004855 -0.000000378 0.000005184 17 1 -0.000010144 0.000000596 0.000006026 18 6 -0.000007958 0.000000812 0.000003539 19 6 0.000002177 0.000007426 -0.000004568 20 6 -0.000001582 0.000003747 0.000013168 21 6 -0.000008165 0.000002472 -0.000000799 22 6 0.000002507 0.000002790 0.000000795 23 6 -0.000001931 -0.000001555 -0.000001377 24 1 0.000000650 -0.000004122 -0.000000567 25 1 -0.000005806 -0.000001968 0.000000795 26 1 -0.000001615 0.000006163 0.000001379 27 1 -0.000005128 0.000008533 0.000002235 28 1 -0.000003190 0.000003891 0.000003495 29 6 0.000007616 -0.000000032 -0.000002364 30 1 -0.000000202 -0.000001532 -0.000001370 31 1 0.000004642 0.000000419 -0.000002370 32 1 0.000003773 -0.000002208 -0.000002954 33 1 0.000004804 -0.000000325 -0.000001952 34 1 0.000004446 0.000000861 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139360 RMS 0.000025416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076386 RMS 0.000009542 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 71 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.36D-07 DEPred=-5.46D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.12D-02 DXMaxT set to 4.68D-01 ITU= 0 1 0 Eigenvalues --- 0.00051 0.00078 0.00144 0.00194 0.00251 Eigenvalues --- 0.00305 0.01169 0.01261 0.01998 0.02027 Eigenvalues --- 0.02063 0.02141 0.02187 0.02402 0.02432 Eigenvalues --- 0.02518 0.02642 0.02705 0.02748 0.03029 Eigenvalues --- 0.03206 0.03506 0.03630 0.03921 0.04303 Eigenvalues --- 0.04712 0.04816 0.05023 0.05273 0.05385 Eigenvalues --- 0.06964 0.07083 0.08369 0.08525 0.11237 Eigenvalues --- 0.11487 0.11624 0.12083 0.12197 0.12699 Eigenvalues --- 0.13183 0.13225 0.13334 0.13693 0.14118 Eigenvalues --- 0.14314 0.14570 0.14889 0.15025 0.15785 Eigenvalues --- 0.15917 0.16020 0.16035 0.16384 0.16620 Eigenvalues --- 0.16670 0.17019 0.17834 0.18670 0.18985 Eigenvalues --- 0.19554 0.19766 0.21479 0.21759 0.22285 Eigenvalues --- 0.27866 0.30292 0.31667 0.32553 0.33419 Eigenvalues --- 0.33667 0.33710 0.33816 0.33857 0.33936 Eigenvalues --- 0.34006 0.34050 0.34102 0.34187 0.34337 Eigenvalues --- 0.34550 0.34649 0.35082 0.35137 0.35149 Eigenvalues --- 0.35281 0.35349 0.35656 0.36539 0.41451 Eigenvalues --- 0.41949 0.46399 0.47099 0.50837 0.67078 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.59624810D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20103 -0.20103 Iteration 1 RMS(Cart)= 0.00208250 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52943 0.00000 -0.00002 0.00001 -0.00001 2.52943 R2 2.83997 0.00000 -0.00001 0.00000 -0.00001 2.83996 R3 2.06381 0.00000 0.00000 0.00000 0.00000 2.06382 R4 2.84431 0.00000 0.00005 -0.00006 -0.00001 2.84430 R5 2.06670 0.00000 0.00001 -0.00001 0.00000 2.06670 R6 2.08045 0.00000 0.00000 -0.00001 0.00000 2.08045 R7 2.91819 0.00000 0.00003 0.00000 0.00003 2.91822 R8 3.64037 -0.00001 -0.00006 -0.00003 -0.00009 3.64028 R9 2.07321 0.00000 -0.00001 0.00001 0.00000 2.07321 R10 2.06981 0.00000 0.00001 0.00000 0.00001 2.06982 R11 2.07410 0.00000 -0.00001 0.00000 -0.00001 2.07410 R12 3.57960 0.00000 0.00000 0.00002 0.00002 3.57962 R13 3.57719 0.00000 0.00002 -0.00003 -0.00001 3.57718 R14 3.58339 0.00000 0.00000 -0.00001 -0.00001 3.58338 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07168 0.00000 0.00000 0.00001 0.00001 2.07169 R17 2.07161 0.00000 0.00000 -0.00001 -0.00001 2.07160 R18 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 R19 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R20 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 R21 2.66195 0.00001 0.00000 0.00001 0.00001 2.66197 R22 2.65830 0.00000 0.00001 -0.00001 0.00000 2.65830 R23 2.63631 0.00000 0.00000 0.00000 0.00000 2.63631 R24 2.05759 0.00000 0.00000 0.00000 -0.00001 2.05758 R25 2.63915 0.00000 0.00000 -0.00001 -0.00001 2.63914 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63963 0.00000 0.00000 0.00000 0.00000 2.63963 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R32 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 R33 2.07642 0.00000 0.00000 0.00000 0.00000 2.07643 R34 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A1 2.18439 0.00000 0.00004 -0.00001 0.00003 2.18442 A2 2.07310 0.00000 -0.00004 0.00001 -0.00003 2.07307 A3 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 A4 2.20684 -0.00001 -0.00012 0.00007 -0.00005 2.20679 A5 2.06116 0.00000 0.00005 -0.00003 0.00002 2.06118 A6 2.01517 0.00000 0.00007 -0.00004 0.00003 2.01520 A7 1.89112 0.00000 -0.00003 -0.00001 -0.00004 1.89108 A8 1.94520 0.00000 -0.00006 0.00003 -0.00003 1.94516 A9 1.92781 0.00000 0.00024 0.00005 0.00029 1.92810 A10 1.89039 0.00003 -0.00019 0.00015 -0.00004 1.89035 A11 1.84284 -0.00003 0.00016 -0.00016 0.00000 1.84284 A12 1.96193 -0.00001 -0.00011 -0.00007 -0.00017 1.96176 A13 1.93690 0.00000 -0.00004 0.00005 0.00000 1.93691 A14 1.94555 0.00000 0.00001 -0.00001 0.00000 1.94555 A15 1.94312 0.00000 0.00002 -0.00002 0.00000 1.94312 A16 1.88652 0.00000 -0.00001 -0.00003 -0.00004 1.88648 A17 1.87114 0.00000 0.00001 0.00001 0.00002 1.87116 A18 1.87750 0.00000 0.00001 0.00000 0.00002 1.87752 A19 1.92156 -0.00001 -0.00005 -0.00005 -0.00010 1.92146 A20 1.90465 0.00001 0.00020 0.00003 0.00023 1.90488 A21 1.90314 0.00000 -0.00006 -0.00008 -0.00014 1.90300 A22 1.91273 0.00000 -0.00005 0.00005 0.00001 1.91273 A23 1.91865 0.00000 0.00002 0.00004 0.00006 1.91871 A24 1.90291 0.00000 -0.00006 0.00001 -0.00006 1.90285 A25 1.94200 0.00000 0.00000 0.00004 0.00004 1.94204 A26 1.92494 0.00000 -0.00001 0.00003 0.00002 1.92496 A27 1.96403 0.00000 0.00001 -0.00004 -0.00002 1.96401 A28 1.87461 0.00000 0.00000 -0.00003 -0.00003 1.87458 A29 1.87882 0.00000 0.00000 0.00000 -0.00001 1.87881 A30 1.87580 0.00000 0.00000 0.00000 0.00000 1.87580 A31 1.93552 0.00000 -0.00007 0.00003 -0.00004 1.93548 A32 1.95020 0.00000 0.00001 0.00002 0.00003 1.95023 A33 1.93567 0.00000 0.00008 -0.00002 0.00006 1.93573 A34 1.87525 0.00000 0.00000 0.00000 0.00001 1.87526 A35 1.88758 -0.00001 -0.00001 -0.00004 -0.00005 1.88753 A36 1.87686 0.00000 -0.00001 0.00000 -0.00001 1.87685 A37 2.10401 0.00000 -0.00001 -0.00001 -0.00001 2.10400 A38 2.13328 0.00000 0.00000 0.00001 0.00001 2.13329 A39 2.04586 0.00000 0.00000 0.00000 0.00000 2.04586 A40 2.12259 0.00000 0.00000 -0.00001 -0.00001 2.12258 A41 2.09199 0.00000 -0.00001 0.00000 0.00000 2.09199 A42 2.06860 0.00000 0.00001 0.00000 0.00001 2.06861 A43 2.09395 0.00000 0.00000 0.00001 0.00001 2.09395 A44 2.09378 0.00000 0.00000 -0.00002 -0.00001 2.09377 A45 2.09546 0.00000 0.00000 0.00001 0.00001 2.09546 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09748 0.00000 0.00000 -0.00002 -0.00002 2.09746 A48 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A49 2.09498 0.00000 0.00000 0.00000 0.00000 2.09497 A50 2.09564 0.00000 0.00000 0.00003 0.00003 2.09566 A51 2.09257 0.00000 0.00000 -0.00003 -0.00002 2.09255 A52 2.12154 0.00000 0.00000 0.00001 0.00000 2.12155 A53 2.09044 0.00000 0.00001 0.00000 0.00001 2.09046 A54 2.07119 0.00000 0.00000 -0.00001 -0.00002 2.07118 A55 1.94608 0.00000 -0.00002 0.00001 0.00000 1.94608 A56 1.94414 0.00000 0.00001 0.00000 0.00001 1.94415 A57 1.94558 0.00000 0.00001 0.00000 0.00000 1.94558 A58 1.85823 0.00000 0.00000 0.00000 0.00000 1.85823 A59 1.88257 0.00000 0.00000 -0.00001 -0.00001 1.88256 A60 1.88340 0.00000 0.00000 0.00000 0.00000 1.88339 D1 -3.12783 -0.00002 -0.00003 0.00016 0.00012 -3.12771 D2 0.00728 0.00002 -0.00018 0.00004 -0.00014 0.00714 D3 0.01924 -0.00001 0.00002 0.00025 0.00027 0.01951 D4 -3.12883 0.00002 -0.00013 0.00013 0.00000 -3.12883 D5 2.10391 0.00000 0.00003 0.00015 0.00018 2.10408 D6 -2.10605 0.00000 0.00003 0.00016 0.00019 -2.10586 D7 -0.00122 0.00000 0.00004 0.00016 0.00020 -0.00102 D8 -1.04304 0.00000 -0.00003 0.00006 0.00004 -1.04300 D9 1.03020 0.00000 -0.00002 0.00007 0.00005 1.03024 D10 3.13503 0.00000 -0.00002 0.00007 0.00006 3.13508 D11 -0.17454 0.00008 0.00000 0.00000 0.00000 -0.17454 D12 -2.25285 0.00004 0.00029 -0.00019 0.00010 -2.25275 D13 1.83621 0.00004 0.00030 -0.00017 0.00013 1.83634 D14 2.97339 0.00004 0.00014 0.00012 0.00026 2.97365 D15 0.89508 0.00000 0.00043 -0.00007 0.00036 0.89544 D16 -1.29905 0.00001 0.00044 -0.00005 0.00039 -1.29866 D17 1.03170 0.00001 0.00005 0.00013 0.00017 1.03187 D18 3.13553 0.00000 0.00001 0.00011 0.00012 3.13565 D19 -1.05105 0.00000 0.00005 0.00010 0.00014 -1.05091 D20 -1.04705 -0.00001 0.00025 0.00002 0.00027 -1.04678 D21 1.05678 -0.00001 0.00021 0.00001 0.00022 1.05700 D22 -3.12980 -0.00001 0.00025 -0.00001 0.00024 -3.12956 D23 -3.07637 0.00001 0.00023 0.00017 0.00040 -3.07597 D24 -0.97254 0.00001 0.00020 0.00015 0.00035 -0.97219 D25 1.12406 0.00001 0.00023 0.00014 0.00037 1.12443 D26 1.02504 0.00001 0.00097 0.00083 0.00180 1.02685 D27 -1.07493 0.00001 0.00094 0.00078 0.00172 -1.07321 D28 3.13135 0.00001 0.00093 0.00080 0.00173 3.13308 D29 3.06590 -0.00001 0.00114 0.00076 0.00190 3.06780 D30 0.96593 -0.00001 0.00111 0.00071 0.00181 0.96774 D31 -1.11097 -0.00001 0.00110 0.00073 0.00183 -1.10915 D32 -1.15962 0.00001 0.00095 0.00080 0.00175 -1.15786 D33 3.02360 0.00001 0.00092 0.00075 0.00167 3.02526 D34 0.94669 0.00001 0.00091 0.00077 0.00168 0.94837 D35 3.12286 0.00000 0.00018 0.00012 0.00030 3.12316 D36 -1.08182 0.00000 0.00017 0.00013 0.00030 -1.08152 D37 1.01258 0.00000 0.00017 0.00012 0.00029 1.01287 D38 -1.06524 0.00000 0.00036 0.00016 0.00052 -1.06472 D39 1.01328 0.00000 0.00036 0.00017 0.00052 1.01380 D40 3.10767 0.00000 0.00036 0.00016 0.00052 3.10818 D41 1.02590 0.00000 0.00027 0.00022 0.00049 1.02639 D42 3.10441 0.00000 0.00026 0.00023 0.00050 3.10491 D43 -1.08438 0.00000 0.00026 0.00023 0.00049 -1.08389 D44 3.09897 0.00000 0.00084 0.00037 0.00121 3.10018 D45 -1.09251 0.00000 0.00080 0.00041 0.00121 -1.09129 D46 1.00135 0.00000 0.00084 0.00042 0.00126 1.00261 D47 0.99357 0.00000 0.00081 0.00039 0.00119 0.99477 D48 3.08529 0.00000 0.00077 0.00043 0.00120 3.08648 D49 -1.10404 0.00001 0.00081 0.00043 0.00125 -1.10279 D50 -1.10717 0.00000 0.00085 0.00030 0.00115 -1.10602 D51 0.98454 0.00000 0.00081 0.00034 0.00115 0.98569 D52 3.07840 0.00000 0.00085 0.00035 0.00120 3.07960 D53 1.16134 0.00000 0.00055 0.00048 0.00103 1.16236 D54 -1.97176 0.00000 0.00050 0.00057 0.00106 -1.97069 D55 -3.01376 0.00000 0.00046 0.00039 0.00085 -3.01291 D56 0.13634 0.00000 0.00041 0.00048 0.00089 0.13723 D57 -0.91666 0.00000 0.00038 0.00048 0.00086 -0.91580 D58 2.23344 0.00000 0.00033 0.00057 0.00090 2.23433 D59 -3.13253 0.00000 -0.00004 0.00006 0.00002 -3.13250 D60 0.01177 0.00000 -0.00004 0.00008 0.00004 0.01181 D61 0.00098 0.00000 0.00001 -0.00002 -0.00001 0.00097 D62 -3.13791 0.00000 0.00001 -0.00001 0.00001 -3.13790 D63 3.13428 0.00000 0.00004 -0.00007 -0.00003 3.13425 D64 -0.01015 0.00000 0.00001 -0.00005 -0.00004 -0.01019 D65 0.00093 0.00000 -0.00001 0.00001 0.00000 0.00093 D66 3.13967 0.00000 -0.00004 0.00003 0.00000 3.13967 D67 -0.00173 0.00000 0.00000 0.00002 0.00002 -0.00171 D68 -3.14131 0.00000 0.00001 0.00001 0.00001 -3.14129 D69 3.13719 0.00000 -0.00001 0.00001 0.00000 3.13719 D70 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D71 0.00056 0.00000 -0.00001 -0.00001 -0.00001 0.00054 D72 -3.14016 0.00000 0.00001 -0.00001 0.00000 -3.14017 D73 3.14013 0.00000 -0.00001 0.00000 -0.00001 3.14012 D74 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00059 D75 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D76 -3.13998 0.00000 0.00002 -0.00001 0.00001 -3.13996 D77 -3.14116 0.00000 -0.00001 0.00001 -0.00001 -3.14116 D78 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D79 -0.00208 0.00000 0.00001 0.00000 0.00000 -0.00207 D80 -3.14086 0.00000 0.00003 -0.00002 0.00001 -3.14085 D81 3.13921 0.00000 -0.00001 0.00001 -0.00001 3.13920 D82 0.00043 0.00000 0.00001 -0.00001 0.00000 0.00043 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007058 0.001800 NO RMS Displacement 0.002083 0.001200 NO Predicted change in Energy=-3.311055D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024977 0.518518 -0.072510 2 6 0 0.200252 0.003905 1.150630 3 6 0 1.418407 0.161174 2.020580 4 1 0 2.218002 0.618832 1.417888 5 6 0 1.922208 -1.203489 2.538857 6 1 0 2.176180 -1.870574 1.705721 7 1 0 2.812218 -1.090017 3.167099 8 1 0 1.155573 -1.710500 3.138739 9 14 0 1.070059 1.405780 3.449024 10 6 0 -0.385983 0.800628 4.498748 11 1 0 -0.589269 1.486289 5.329806 12 1 0 -1.296010 0.744224 3.890037 13 1 0 -0.212167 -0.194709 4.924000 14 6 0 0.659230 3.099485 2.710182 15 1 0 0.414473 3.821002 3.498483 16 1 0 1.501584 3.508941 2.139760 17 1 0 -0.197851 3.032321 2.030950 18 6 0 2.622943 1.561425 4.526082 19 6 0 3.798110 2.140677 4.008634 20 6 0 4.956241 2.256580 4.777747 21 6 0 4.967932 1.794110 6.095470 22 6 0 3.817281 1.217293 6.633622 23 6 0 2.662854 1.103323 5.855514 24 1 0 1.778242 0.650672 6.297569 25 1 0 3.817408 0.856052 7.659186 26 1 0 5.868180 1.883990 6.698142 27 1 0 5.848425 2.708639 4.351231 28 1 0 3.814037 2.512819 2.985502 29 6 0 -1.212253 0.357003 -0.910190 30 1 0 -1.662270 1.329056 -1.155585 31 1 0 -0.986843 -0.132536 -1.867737 32 1 0 -1.969936 -0.243600 -0.394860 33 1 0 0.833793 1.101222 -0.518616 34 1 0 -0.612153 -0.587906 1.581708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338514 0.000000 3 C 2.539758 1.505140 0.000000 4 H 2.653433 2.126235 1.100927 0.000000 5 C 3.658419 2.519941 1.544258 2.159842 0.000000 6 H 3.673900 2.779584 2.191200 2.506340 1.097096 7 H 4.566308 3.476374 2.196064 2.516545 1.095300 8 H 4.069262 2.793635 2.196025 3.084780 1.097564 9 Si 3.778973 2.829210 1.926354 2.462230 2.891858 10 C 4.598356 3.491179 3.131460 4.038005 3.631171 11 H 5.522581 4.504033 4.091169 4.892479 4.618638 12 H 4.183029 3.207993 3.347069 4.298316 3.997023 13 H 5.052727 3.801034 3.348921 4.342855 3.355905 14 C 3.847993 3.496495 3.112165 3.202099 4.487767 15 H 4.879560 4.486483 4.072643 4.223208 5.332884 16 H 4.002142 3.867443 3.350920 3.063835 4.747968 17 H 3.285332 3.178797 3.294826 3.469455 4.763896 18 C 5.383692 4.437226 3.112740 3.273122 3.476326 19 C 5.789964 5.067402 3.678828 3.394808 4.106422 20 C 7.131846 6.391396 4.950653 4.633447 5.117623 21 C 8.006493 7.098383 5.645382 5.551862 5.559815 22 C 7.735765 6.679701 5.305670 5.488144 5.120409 23 C 6.514742 5.423011 4.140411 4.486106 4.107329 24 H 6.608277 5.422116 4.319922 4.899560 4.193633 25 H 8.618328 7.494749 6.167003 6.447338 5.835346 26 H 9.047059 8.150767 6.681928 6.542592 6.511749 27 H 7.634046 7.032871 5.616633 5.113880 5.831348 28 H 5.261715 4.766638 3.492900 2.931199 4.193979 29 C 1.502842 2.523258 3.943113 4.153932 4.914866 30 H 2.162597 3.247098 4.576302 4.709956 5.736825 31 H 2.161132 3.246284 4.581540 4.650905 5.387726 32 H 2.159725 2.675727 4.180797 4.644208 4.967581 33 H 1.092125 2.095677 2.770015 2.428741 3.980513 34 H 2.089628 1.093650 2.208372 3.081044 2.778140 6 7 8 9 10 6 H 0.000000 7 H 1.774666 0.000000 8 H 1.766579 1.769259 0.000000 9 Si 3.872609 3.056731 3.132856 0.000000 10 C 4.636917 3.946685 3.245271 1.894251 0.000000 11 H 5.661292 4.783803 4.250260 2.509420 1.096410 12 H 4.864617 4.556821 3.549701 2.496083 1.096293 13 H 4.343966 3.610427 2.712101 2.526108 1.096242 14 C 5.292596 4.732448 4.854480 1.892963 3.094541 15 H 6.221868 5.475136 5.592509 2.503106 3.280841 16 H 5.438993 4.891176 5.325434 2.514692 4.057424 17 H 5.457122 5.229247 5.055028 2.502832 3.332548 18 C 4.464600 2.985432 3.844917 1.896241 3.103740 19 C 4.901449 3.481028 4.750925 2.880191 4.420699 20 C 5.848033 4.288442 5.733162 4.194255 5.544096 21 C 6.363465 4.641191 5.963106 4.727356 5.674588 22 C 6.042544 4.283762 5.279287 4.210038 4.732730 23 C 5.128518 3.472841 4.191701 2.901666 3.350798 24 H 5.253580 3.728130 3.992626 3.030828 2.818177 25 H 6.750693 4.997643 5.840119 5.057231 5.259272 26 H 7.256162 5.536415 6.913637 5.814415 6.717557 27 H 6.438424 5.005048 6.559099 5.034302 6.521512 28 H 4.851242 3.743935 4.992729 2.994963 4.781389 29 C 4.825616 5.908851 5.125914 5.031066 5.489638 30 H 5.758333 6.675219 5.968279 5.354805 5.820620 31 H 5.078887 6.379594 5.669632 5.904678 6.462504 32 H 4.924405 6.022705 4.940336 5.170829 5.248496 33 H 3.947309 4.722308 4.624454 3.986320 5.172248 34 H 3.071712 3.806823 2.609486 3.208035 3.238564 11 12 13 14 15 11 H 0.000000 12 H 1.767223 0.000000 13 H 1.769926 1.767877 0.000000 14 C 3.320178 3.280591 4.063501 0.000000 15 H 3.132431 3.541981 4.307053 1.096317 0.000000 16 H 4.317312 4.305074 4.940239 1.096629 1.767858 17 H 3.664133 3.146037 4.334013 1.095652 1.774996 18 C 3.312088 4.053463 3.358600 3.085336 3.322498 19 C 4.628479 5.283390 4.730142 3.529570 3.812184 20 C 5.625904 6.493527 5.722119 4.842481 4.971075 21 C 5.618139 6.723330 5.671082 5.632859 5.620198 22 C 4.603257 5.822096 4.599240 5.376738 5.309190 23 C 3.316525 4.434485 3.289126 4.229928 4.242239 24 H 2.690712 3.905892 2.561853 4.485334 4.443618 25 H 5.024143 6.353427 4.982250 6.284880 6.138594 26 H 6.612803 7.778826 6.666273 6.671913 6.613074 27 H 6.625379 7.423919 6.744499 5.456514 5.611806 28 H 5.092998 5.482581 5.224826 3.220681 3.678522 29 C 6.371887 4.816547 5.944942 4.912306 5.837972 30 H 6.575435 5.092590 6.433196 4.844371 5.673006 31 H 7.388050 5.832346 6.836058 5.840622 6.811055 32 H 6.137634 4.448630 5.602001 5.265930 6.112652 33 H 6.031370 4.909147 5.691708 3.801140 4.869304 34 H 4.283812 2.751474 3.389028 4.060384 4.915939 16 17 18 19 20 16 H 0.000000 17 H 1.768356 0.000000 18 C 3.277926 4.043031 0.000000 19 C 3.261728 4.546864 1.408653 0.000000 20 C 4.523498 5.891632 2.447622 1.395075 0.000000 21 C 5.532076 6.688707 2.831271 2.417328 1.396571 22 C 5.550576 6.371828 2.446751 2.782726 2.412803 23 C 4.576284 5.150918 1.406712 2.403305 2.784099 24 H 5.053080 5.270791 2.163598 3.396941 3.871495 25 H 6.547131 7.248137 3.426461 3.870033 3.400163 26 H 6.518165 7.739385 3.918348 3.403605 2.158326 27 H 4.942278 6.484282 3.427886 2.154934 1.087320 28 H 2.656120 4.156476 2.167313 1.088827 2.140662 29 C 5.157695 4.103248 6.761096 7.244313 8.602984 30 H 5.061735 3.898671 7.120280 7.559341 8.936969 31 H 5.959250 5.083168 7.535316 7.911702 9.229875 32 H 5.705902 4.444829 6.969098 7.638449 8.998816 33 H 3.648290 3.360613 5.372321 5.510322 6.810352 34 H 4.643647 3.671445 4.873890 5.725868 7.022306 21 22 23 24 25 21 C 0.000000 22 C 1.395107 0.000000 23 C 2.418295 1.396833 0.000000 24 H 3.394469 2.142818 1.087586 0.000000 25 H 2.156123 1.087325 2.155776 2.460564 0.000000 26 H 1.087078 2.157507 3.404935 4.290585 2.487153 27 H 2.157314 3.399848 3.871404 4.958815 4.301125 28 H 3.394101 3.871328 3.398363 4.310666 4.958650 29 C 9.451944 9.107437 7.832509 7.809039 9.948906 30 H 9.836344 9.524164 8.240944 8.236919 10.389936 31 H 10.128376 9.857726 8.631121 8.656290 10.715428 32 H 9.716515 9.220935 7.895829 7.722511 9.978489 33 H 7.830539 7.750431 6.631365 6.896040 8.708531 34 H 7.562103 6.957044 5.643699 5.430231 7.657791 26 27 28 29 30 26 H 0.000000 27 H 2.487655 0.000000 28 H 4.289362 2.458108 0.000000 29 C 10.504806 9.114050 6.714726 0.000000 30 H 10.894799 9.414818 6.967053 1.098918 0.000000 31 H 11.154910 9.667923 7.321222 1.098797 1.760572 32 H 10.783014 9.610820 7.244242 1.095615 1.773869 33 H 8.833990 7.172568 4.811788 2.212124 2.586110 34 H 8.618752 7.763796 5.583573 2.731763 3.502893 31 32 33 34 31 H 0.000000 32 H 1.774310 0.000000 33 H 2.580117 3.112034 0.000000 34 H 3.499490 2.422590 3.058639 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2292906 0.2973040 0.2935258 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.0494022496 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000137 -0.000089 0.000047 Rot= 1.000000 -0.000014 -0.000027 -0.000045 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943943604 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042859 -0.000082986 -0.000041723 2 6 -0.000065283 0.000150087 0.000071187 3 6 0.000064602 -0.000160035 -0.000061742 4 1 -0.000031127 0.000099373 0.000027972 5 6 0.000004247 0.000001802 -0.000002068 6 1 0.000006843 0.000002612 -0.000003191 7 1 0.000004376 0.000002314 -0.000001842 8 1 0.000005985 -0.000001268 -0.000003220 9 14 -0.000002934 -0.000001778 0.000001613 10 6 0.000000276 -0.000006296 0.000000579 11 1 -0.000002166 -0.000007651 -0.000000592 12 1 0.000000120 -0.000007448 -0.000002290 13 1 0.000001959 -0.000006197 -0.000002828 14 6 -0.000000981 -0.000000714 -0.000000071 15 1 -0.000007769 -0.000002678 0.000003014 16 1 -0.000005495 -0.000000010 0.000004045 17 1 -0.000004929 -0.000001897 0.000002534 18 6 -0.000002301 0.000000546 0.000000001 19 6 -0.000002716 0.000004869 0.000000535 20 6 -0.000003348 0.000004655 0.000005046 21 6 -0.000004478 0.000003375 0.000002732 22 6 -0.000000940 0.000000888 0.000001998 23 6 -0.000000926 -0.000001178 0.000001576 24 1 -0.000000743 -0.000003536 -0.000000059 25 1 -0.000002983 -0.000001270 0.000000673 26 1 -0.000003365 0.000005123 0.000002927 27 1 -0.000004863 0.000008049 0.000003268 28 1 -0.000003299 0.000005533 0.000002925 29 6 0.000003270 -0.000001254 -0.000001659 30 1 0.000000863 -0.000001213 -0.000001272 31 1 0.000005044 0.000001047 -0.000002448 32 1 0.000004468 -0.000002872 -0.000003183 33 1 0.000001798 0.000003488 -0.000000685 34 1 0.000003934 -0.000003482 -0.000003748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160035 RMS 0.000029474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081221 RMS 0.000009791 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 71 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.52D-08 DEPred=-3.31D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.05D-03 DXMaxT set to 4.68D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00049 0.00077 0.00138 0.00193 0.00251 Eigenvalues --- 0.00304 0.01170 0.01272 0.01985 0.02022 Eigenvalues --- 0.02063 0.02141 0.02187 0.02390 0.02431 Eigenvalues --- 0.02518 0.02642 0.02709 0.02747 0.03029 Eigenvalues --- 0.03191 0.03521 0.03605 0.03919 0.04281 Eigenvalues --- 0.04705 0.04827 0.05025 0.05271 0.05384 Eigenvalues --- 0.06964 0.07084 0.08349 0.08543 0.11293 Eigenvalues --- 0.11527 0.11621 0.12081 0.12220 0.12698 Eigenvalues --- 0.13175 0.13239 0.13346 0.13703 0.14121 Eigenvalues --- 0.14313 0.14570 0.14895 0.15015 0.15772 Eigenvalues --- 0.15918 0.16021 0.16033 0.16390 0.16617 Eigenvalues --- 0.16681 0.17008 0.17830 0.18677 0.18978 Eigenvalues --- 0.19560 0.19759 0.21473 0.21763 0.22284 Eigenvalues --- 0.27822 0.30349 0.31671 0.32556 0.33421 Eigenvalues --- 0.33667 0.33711 0.33816 0.33857 0.33936 Eigenvalues --- 0.34003 0.34051 0.34099 0.34188 0.34337 Eigenvalues --- 0.34550 0.34651 0.35082 0.35137 0.35149 Eigenvalues --- 0.35282 0.35350 0.35661 0.36542 0.41442 Eigenvalues --- 0.41948 0.46411 0.47108 0.50838 0.67082 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.26428649D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.11173 -0.12754 0.01581 Iteration 1 RMS(Cart)= 0.00028845 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52943 0.00000 0.00000 0.00000 0.00000 2.52943 R2 2.83996 0.00000 0.00000 0.00000 0.00000 2.83996 R3 2.06382 0.00000 0.00000 0.00000 0.00000 2.06382 R4 2.84430 0.00000 0.00000 0.00000 -0.00001 2.84430 R5 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 R6 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 R7 2.91822 0.00000 0.00000 0.00000 0.00000 2.91823 R8 3.64028 0.00000 -0.00001 0.00001 0.00001 3.64029 R9 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 R10 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 R11 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R12 3.57962 0.00000 0.00000 0.00000 0.00000 3.57961 R13 3.57718 0.00000 0.00000 0.00000 0.00000 3.57718 R14 3.58338 0.00000 0.00000 0.00000 0.00000 3.58337 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07169 0.00000 0.00000 0.00000 0.00000 2.07170 R17 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R18 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R19 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R20 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 R21 2.66197 0.00000 0.00000 0.00000 0.00000 2.66197 R22 2.65830 0.00000 0.00000 0.00001 0.00000 2.65831 R23 2.63631 0.00000 0.00000 0.00000 0.00000 2.63631 R24 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 R25 2.63914 0.00000 0.00000 0.00000 0.00000 2.63914 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63963 0.00000 0.00000 0.00000 0.00000 2.63963 R30 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 R31 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R32 2.07665 0.00000 0.00000 0.00000 0.00000 2.07666 R33 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 R34 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A1 2.18442 0.00000 0.00000 0.00000 0.00000 2.18443 A2 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 A3 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 A4 2.20679 0.00000 0.00000 -0.00002 -0.00002 2.20677 A5 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 A6 2.01520 0.00000 0.00000 0.00002 0.00002 2.01522 A7 1.89108 0.00000 0.00000 0.00001 0.00001 1.89108 A8 1.94516 0.00001 0.00000 0.00001 0.00001 1.94517 A9 1.92810 -0.00001 0.00001 -0.00003 -0.00001 1.92809 A10 1.89035 0.00003 0.00001 0.00001 0.00002 1.89036 A11 1.84284 -0.00003 -0.00001 0.00001 0.00000 1.84283 A12 1.96176 0.00000 -0.00001 -0.00001 -0.00002 1.96175 A13 1.93691 0.00000 0.00000 0.00000 0.00001 1.93691 A14 1.94555 0.00000 0.00000 0.00000 0.00000 1.94556 A15 1.94312 0.00000 0.00000 0.00000 0.00000 1.94312 A16 1.88648 0.00000 0.00000 0.00000 0.00000 1.88647 A17 1.87116 0.00000 0.00000 -0.00001 0.00000 1.87116 A18 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A19 1.92146 0.00000 -0.00001 -0.00001 -0.00002 1.92144 A20 1.90488 0.00000 0.00001 -0.00001 0.00000 1.90489 A21 1.90300 0.00000 -0.00001 0.00001 0.00000 1.90300 A22 1.91273 0.00000 0.00000 0.00002 0.00003 1.91276 A23 1.91871 0.00000 0.00001 0.00000 0.00000 1.91871 A24 1.90285 0.00000 0.00000 -0.00001 -0.00001 1.90284 A25 1.94204 0.00000 0.00000 0.00000 0.00001 1.94205 A26 1.92496 0.00000 0.00000 -0.00001 0.00000 1.92495 A27 1.96401 0.00000 0.00000 -0.00001 -0.00001 1.96400 A28 1.87458 0.00000 0.00000 0.00001 0.00001 1.87459 A29 1.87881 0.00000 0.00000 0.00001 0.00000 1.87882 A30 1.87580 0.00000 0.00000 -0.00001 -0.00001 1.87579 A31 1.93548 0.00000 0.00000 0.00001 0.00001 1.93549 A32 1.95023 0.00000 0.00000 -0.00001 -0.00001 1.95022 A33 1.93573 0.00000 0.00000 0.00000 0.00000 1.93574 A34 1.87526 0.00000 0.00000 0.00001 0.00001 1.87526 A35 1.88753 0.00000 -0.00001 -0.00001 -0.00001 1.88752 A36 1.87685 0.00000 0.00000 0.00000 0.00000 1.87685 A37 2.10400 0.00000 0.00000 0.00001 0.00001 2.10401 A38 2.13329 0.00000 0.00000 -0.00001 -0.00001 2.13328 A39 2.04586 0.00000 0.00000 0.00000 0.00000 2.04586 A40 2.12258 0.00000 0.00000 0.00000 0.00000 2.12257 A41 2.09199 0.00000 0.00000 0.00000 0.00000 2.09200 A42 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 A43 2.09395 0.00000 0.00000 0.00000 0.00000 2.09396 A44 2.09377 0.00000 0.00000 -0.00001 -0.00001 2.09376 A45 2.09546 0.00000 0.00000 0.00000 0.00000 2.09547 A46 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A47 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A48 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A49 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A50 2.09566 0.00000 0.00000 0.00001 0.00001 2.09567 A51 2.09255 0.00000 0.00000 0.00000 -0.00001 2.09254 A52 2.12155 0.00000 0.00000 0.00000 0.00000 2.12155 A53 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A54 2.07118 0.00000 0.00000 0.00000 0.00000 2.07117 A55 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A56 1.94415 0.00000 0.00000 0.00000 0.00000 1.94415 A57 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A58 1.85823 0.00000 0.00000 0.00000 0.00000 1.85823 A59 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 A60 1.88339 0.00000 0.00000 0.00000 0.00000 1.88340 D1 -3.12771 -0.00002 0.00002 -0.00001 0.00001 -3.12770 D2 0.00714 0.00002 0.00000 0.00002 0.00002 0.00716 D3 0.01951 -0.00002 0.00003 -0.00003 0.00000 0.01951 D4 -3.12883 0.00002 0.00001 0.00001 0.00002 -3.12881 D5 2.10408 0.00000 0.00002 -0.00001 0.00000 2.10409 D6 -2.10586 0.00000 0.00002 -0.00001 0.00000 -2.10585 D7 -0.00102 0.00000 0.00002 -0.00001 0.00001 -0.00101 D8 -1.04300 0.00000 0.00001 0.00000 0.00001 -1.04299 D9 1.03024 0.00000 0.00001 0.00000 0.00001 1.03025 D10 3.13508 0.00000 0.00001 0.00000 0.00001 3.13509 D11 -0.17454 0.00008 0.00000 0.00000 0.00000 -0.17453 D12 -2.25275 0.00004 -0.00001 -0.00002 -0.00003 -2.25278 D13 1.83634 0.00004 -0.00001 0.00000 0.00000 1.83634 D14 2.97365 0.00004 0.00002 -0.00003 -0.00002 2.97364 D15 0.89544 0.00000 0.00001 -0.00005 -0.00005 0.89539 D16 -1.29866 0.00000 0.00001 -0.00003 -0.00002 -1.29868 D17 1.03187 0.00001 0.00002 0.00001 0.00003 1.03190 D18 3.13565 0.00001 0.00001 0.00002 0.00003 3.13568 D19 -1.05091 0.00001 0.00001 0.00002 0.00003 -1.05088 D20 -1.04678 -0.00001 0.00001 -0.00001 0.00000 -1.04677 D21 1.05700 -0.00001 0.00001 0.00000 0.00001 1.05701 D22 -3.12956 -0.00001 0.00001 0.00000 0.00001 -3.12955 D23 -3.07597 0.00000 0.00003 -0.00002 0.00001 -3.07596 D24 -0.97219 0.00000 0.00002 -0.00002 0.00001 -0.97218 D25 1.12443 0.00000 0.00002 -0.00002 0.00001 1.12444 D26 1.02685 0.00001 0.00012 0.00003 0.00016 1.02701 D27 -1.07321 0.00001 0.00012 0.00002 0.00014 -1.07308 D28 3.13308 0.00001 0.00012 0.00003 0.00015 3.13323 D29 3.06780 -0.00001 0.00012 0.00004 0.00016 3.06796 D30 0.96774 -0.00001 0.00012 0.00002 0.00014 0.96788 D31 -1.10915 -0.00001 0.00012 0.00003 0.00015 -1.10900 D32 -1.15786 0.00000 0.00012 0.00005 0.00017 -1.15769 D33 3.02526 0.00000 0.00011 0.00003 0.00015 3.02541 D34 0.94837 0.00000 0.00012 0.00004 0.00016 0.94853 D35 3.12316 0.00000 0.00002 -0.00002 0.00000 3.12315 D36 -1.08152 0.00000 0.00002 -0.00001 0.00001 -1.08151 D37 1.01287 0.00000 0.00002 -0.00003 -0.00001 1.01286 D38 -1.06472 0.00000 0.00003 -0.00002 0.00001 -1.06471 D39 1.01380 0.00000 0.00003 -0.00001 0.00002 1.01382 D40 3.10818 0.00000 0.00003 -0.00003 0.00000 3.10819 D41 1.02639 0.00000 0.00003 -0.00002 0.00001 1.02640 D42 3.10491 0.00000 0.00003 -0.00001 0.00002 3.10493 D43 -1.08389 0.00000 0.00003 -0.00003 0.00001 -1.08389 D44 3.10018 0.00000 0.00007 0.00001 0.00008 3.10025 D45 -1.09129 0.00000 0.00007 0.00001 0.00009 -1.09121 D46 1.00261 0.00000 0.00007 0.00001 0.00009 1.00270 D47 0.99477 0.00000 0.00007 0.00001 0.00008 0.99485 D48 3.08648 0.00000 0.00007 0.00002 0.00009 3.08657 D49 -1.10279 0.00000 0.00008 0.00001 0.00009 -1.10271 D50 -1.10602 0.00000 0.00006 0.00001 0.00007 -1.10596 D51 0.98569 0.00000 0.00007 0.00001 0.00008 0.98577 D52 3.07960 0.00000 0.00007 0.00001 0.00008 3.07967 D53 1.16236 0.00000 0.00007 0.00029 0.00036 1.16272 D54 -1.97069 0.00000 0.00008 0.00030 0.00038 -1.97031 D55 -3.01291 0.00000 0.00006 0.00028 0.00034 -3.01256 D56 0.13723 0.00000 0.00007 0.00029 0.00036 0.13758 D57 -0.91580 0.00000 0.00007 0.00030 0.00037 -0.91543 D58 2.23433 0.00000 0.00007 0.00031 0.00038 2.23472 D59 -3.13250 0.00000 0.00001 0.00002 0.00003 -3.13248 D60 0.01181 0.00000 0.00001 0.00002 0.00003 0.01185 D61 0.00097 0.00000 0.00000 0.00001 0.00001 0.00097 D62 -3.13790 0.00000 0.00000 0.00002 0.00002 -3.13789 D63 3.13425 0.00000 -0.00001 -0.00002 -0.00002 3.13423 D64 -0.01019 0.00000 -0.00001 -0.00002 -0.00003 -0.01022 D65 0.00093 0.00000 0.00000 -0.00001 -0.00001 0.00092 D66 3.13967 0.00000 0.00000 -0.00002 -0.00001 3.13966 D67 -0.00171 0.00000 0.00000 -0.00001 0.00000 -0.00171 D68 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D69 3.13719 0.00000 0.00000 -0.00001 -0.00001 3.13718 D70 -0.00239 0.00000 0.00000 -0.00001 -0.00001 -0.00240 D71 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D72 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D73 3.14012 0.00000 0.00000 -0.00001 -0.00001 3.14012 D74 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D75 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D76 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D77 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14117 D78 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D79 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D80 -3.14085 0.00000 0.00000 0.00001 0.00001 -3.14084 D81 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D82 0.00043 0.00000 0.00000 0.00001 0.00001 0.00043 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001255 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-9.028995D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3385 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5028 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5051 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1009 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5443 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9264 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0953 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0976 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8943 -DE/DX = 0.0 ! ! R13 R(9,14) 1.893 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8962 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0963 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0957 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4087 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4067 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.1582 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.7782 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0628 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.4395 -DE/DX = 0.0 ! ! A5 A(1,2,34) 118.0969 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.4626 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.3507 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.4495 -DE/DX = 0.0 ! ! A9 A(2,3,9) 110.4719 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.3089 -DE/DX = 0.0 ! ! A11 A(4,3,9) 105.5868 -DE/DX = 0.0 ! ! A12 A(5,3,9) 112.4007 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9767 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.472 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3323 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.0872 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2097 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5738 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0915 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1417 -DE/DX = 0.0 ! ! A21 A(3,9,18) 109.0339 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5915 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9342 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0253 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2709 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.292 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5292 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.4055 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6481 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4752 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.8948 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7397 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9094 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4442 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1474 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.5356 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5505 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2285 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2194 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6148 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8624 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5225 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9747 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.964 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0612 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6021 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1754 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2224 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0332 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0727 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8942 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5556 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7744 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6698 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5022 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3916 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4737 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.469 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8627 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9105 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.2044 -DE/DX = 0.0 ! ! D2 D(29,1,2,34) 0.409 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 1.1179 -DE/DX = 0.0 ! ! D4 D(33,1,2,34) -179.2687 -DE/DX = 0.0 ! ! D5 D(2,1,29,30) 120.5551 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.6569 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.0585 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.7594 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.0286 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.627 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -10.0001 -DE/DX = 0.0001 ! ! D12 D(1,2,3,5) -129.073 -DE/DX = 0.0 ! ! D13 D(1,2,3,9) 105.2145 -DE/DX = 0.0 ! ! D14 D(34,2,3,4) 170.3776 -DE/DX = 0.0 ! ! D15 D(34,2,3,5) 51.3047 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -74.4078 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.122 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 179.6596 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -60.2125 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -59.9759 -DE/DX = 0.0 ! ! D21 D(4,3,5,7) 60.5618 -DE/DX = 0.0 ! ! D22 D(4,3,5,8) -179.3104 -DE/DX = 0.0 ! ! D23 D(9,3,5,6) -176.2402 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.7025 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 64.4253 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 58.834 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -61.4905 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) 179.5124 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 175.7722 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) 55.4477 -DE/DX = 0.0 ! ! D31 D(4,3,9,18) -63.5494 -DE/DX = 0.0 ! ! D32 D(5,3,9,10) -66.3406 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 173.3349 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 54.3378 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 178.9436 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -61.9663 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 58.0332 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.0037 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.0864 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.0859 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.808 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.8981 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.1025 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 177.6271 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.5265 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.4456 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 56.9961 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 176.8424 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -63.1855 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -63.3704 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.4759 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.448 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 66.5984 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -112.9124 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -172.6268 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 7.8624 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -52.4712 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 128.0179 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.4793 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.6768 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0553 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7885 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.5793 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.5839 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0531 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8898 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0979 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9828 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7479 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1369 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0311 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9183 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.9159 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0336 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0751 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.9067 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9755 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0427 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.1188 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.9573 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.863 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642483 RMS(Int)= 0.00512691 Iteration 2 RMS(Cart)= 0.00014284 RMS(Int)= 0.00512675 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00512675 Iteration 1 RMS(Cart)= 0.00385076 RMS(Int)= 0.00311426 Iteration 2 RMS(Cart)= 0.00232161 RMS(Int)= 0.00346569 Iteration 3 RMS(Cart)= 0.00140418 RMS(Int)= 0.00395906 Iteration 4 RMS(Cart)= 0.00085086 RMS(Int)= 0.00432820 Iteration 5 RMS(Cart)= 0.00051615 RMS(Int)= 0.00457162 Iteration 6 RMS(Cart)= 0.00031331 RMS(Int)= 0.00472542 Iteration 7 RMS(Cart)= 0.00019025 RMS(Int)= 0.00482082 Iteration 8 RMS(Cart)= 0.00011556 RMS(Int)= 0.00487946 Iteration 9 RMS(Cart)= 0.00007020 RMS(Int)= 0.00491533 Iteration 10 RMS(Cart)= 0.00004265 RMS(Int)= 0.00493721 Iteration 11 RMS(Cart)= 0.00002591 RMS(Int)= 0.00495054 Iteration 12 RMS(Cart)= 0.00001574 RMS(Int)= 0.00495865 Iteration 13 RMS(Cart)= 0.00000957 RMS(Int)= 0.00496358 Iteration 14 RMS(Cart)= 0.00000581 RMS(Int)= 0.00496658 Iteration 15 RMS(Cart)= 0.00000353 RMS(Int)= 0.00496840 Iteration 16 RMS(Cart)= 0.00000215 RMS(Int)= 0.00496951 Iteration 17 RMS(Cart)= 0.00000130 RMS(Int)= 0.00497018 Iteration 18 RMS(Cart)= 0.00000079 RMS(Int)= 0.00497059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032239 0.511811 -0.079636 2 6 0 0.188937 0.027004 1.158168 3 6 0 1.413058 0.163700 2.023223 4 1 0 2.200893 0.656065 1.432404 5 6 0 1.913815 -1.203922 2.536637 6 1 0 2.169975 -1.867248 1.701171 7 1 0 2.801803 -1.094326 3.168422 8 1 0 1.144677 -1.713073 3.131483 9 14 0 1.067614 1.405674 3.454665 10 6 0 -0.384857 0.797428 4.507542 11 1 0 -0.586434 1.481538 5.340293 12 1 0 -1.296557 0.741135 3.901327 13 1 0 -0.208877 -0.198434 4.930669 14 6 0 0.653122 3.100193 2.719739 15 1 0 0.410011 3.820230 3.509902 16 1 0 1.493445 3.511309 2.147522 17 1 0 -0.205875 3.033351 2.042901 18 6 0 2.623416 1.561033 4.527544 19 6 0 3.796432 2.142615 4.007833 20 6 0 4.956644 2.258337 4.773832 21 6 0 4.972657 1.793336 6.090619 22 6 0 3.824211 1.214184 6.630970 23 6 0 2.667676 1.100414 5.855971 24 1 0 1.784850 0.645920 6.299703 25 1 0 3.827693 0.850963 7.655829 26 1 0 5.874539 1.883070 6.690865 27 1 0 5.847082 2.712231 4.345617 28 1 0 3.808989 2.516761 2.985384 29 6 0 -1.201026 0.349354 -0.922961 30 1 0 -1.632119 1.322171 -1.197766 31 1 0 -0.976665 -0.169355 -1.865328 32 1 0 -1.973084 -0.224196 -0.398146 33 1 0 0.854563 1.068444 -0.534352 34 1 0 -0.628975 -0.557091 1.589367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338563 0.000000 3 C 2.539657 1.505151 0.000000 4 H 2.647665 2.125769 1.100988 0.000000 5 C 3.650883 2.527956 1.544260 2.182040 0.000000 6 H 3.660752 2.794200 2.191207 2.537775 1.097098 7 H 4.560706 3.482179 2.196070 2.537463 1.095302 8 H 4.061885 2.799157 2.196030 3.100852 1.097566 9 Si 3.789759 2.818989 1.926358 2.436345 2.892891 10 C 4.614948 3.484408 3.131446 4.020270 3.629568 11 H 5.540645 4.495224 4.091163 4.870544 4.617729 12 H 4.203136 3.200249 3.347046 4.281936 3.994009 13 H 5.066136 3.800111 3.348889 4.333016 3.353836 14 C 3.862864 3.478284 3.112174 3.166479 4.488683 15 H 4.896236 4.468567 4.072656 4.187505 5.333926 16 H 4.011526 3.849798 3.350880 3.027259 4.749897 17 H 3.304545 3.158599 3.294879 3.437547 4.763542 18 C 5.388985 4.430872 3.112736 3.252289 3.480261 19 C 5.791033 5.060674 3.679029 3.374672 4.111930 20 C 7.131358 6.386150 4.950793 4.618071 5.123581 21 C 8.007626 7.094574 5.645367 5.538504 5.565146 22 C 7.739807 6.676539 5.305516 5.474646 5.124491 23 C 6.520997 5.419013 4.140224 4.470266 4.110504 24 H 6.617068 5.418983 4.319611 4.885058 4.195141 25 H 8.623103 7.492600 6.166769 6.435486 5.838801 26 H 9.047237 8.147502 6.681911 6.530898 6.517244 27 H 7.631324 7.027437 5.616857 5.099933 5.837743 28 H 5.260989 4.758402 3.493298 2.908592 4.199588 29 C 1.502842 2.523292 3.943083 4.149081 4.907517 30 H 2.162634 3.247172 4.581477 4.696112 5.735901 31 H 2.161151 3.246339 4.576301 4.653303 5.366796 32 H 2.159740 2.675733 4.180843 4.641967 4.967977 33 H 1.092164 2.095776 2.769778 2.418840 3.964421 34 H 2.089336 1.093654 2.208545 3.082944 2.789533 6 7 8 9 10 6 H 0.000000 7 H 1.774666 0.000000 8 H 1.766579 1.769260 0.000000 9 Si 3.873236 3.056034 3.136393 0.000000 10 C 4.637174 3.940404 3.245863 1.894251 0.000000 11 H 5.661746 4.778310 4.252190 2.509427 1.096409 12 H 4.864277 4.550013 3.546183 2.496082 1.096294 13 H 4.344368 3.601713 2.713541 2.526100 1.096242 14 C 5.292805 4.734145 4.855788 1.892964 3.094570 15 H 6.222249 5.476325 5.594674 2.503113 3.280920 16 H 5.439283 4.895499 5.327662 2.514688 4.057446 17 H 5.456859 5.229784 5.053468 2.502835 3.332543 18 C 4.466218 2.988305 3.854273 1.896239 3.103740 19 C 4.903575 3.488794 4.760895 2.880195 4.420681 20 C 5.850403 4.296630 5.744606 4.194257 5.544078 21 C 6.365701 4.646551 5.975351 4.727356 5.674586 22 C 6.044389 4.285297 5.291043 4.210037 4.732747 23 C 5.130018 3.472433 4.202150 2.901663 3.350824 24 H 5.254600 3.723919 4.001535 3.030824 2.818231 25 H 6.752381 4.997341 5.851714 5.057224 5.259292 26 H 7.258493 5.542039 6.926257 5.814416 6.717557 27 H 6.440949 5.014916 6.570391 5.034302 6.521484 28 H 4.853360 3.753382 5.001140 2.994975 4.781362 29 C 4.812800 5.903073 5.118051 5.042435 5.509743 30 H 5.747360 6.675531 5.972076 5.379651 5.863579 31 H 5.050158 6.361685 5.643694 5.912877 6.472896 32 H 4.926631 6.023046 4.939177 5.171699 5.256611 33 H 3.917417 4.709549 4.610786 4.008911 5.199068 34 H 3.092432 3.814745 2.619210 3.195340 3.226463 11 12 13 14 15 11 H 0.000000 12 H 1.767228 0.000000 13 H 1.769928 1.767875 0.000000 14 C 3.320217 3.280632 4.063520 0.000000 15 H 3.132525 3.542092 4.307118 1.096318 0.000000 16 H 4.317366 4.305091 4.940243 1.096628 1.767863 17 H 3.664115 3.146043 4.334010 1.095653 1.774989 18 C 3.312101 4.053463 3.358589 3.085324 3.322458 19 C 4.628389 5.283373 4.730184 3.529382 3.811846 20 C 5.625834 6.493511 5.722144 4.842346 4.970805 21 C 5.618158 6.723330 5.671061 5.632858 5.620155 22 C 4.603381 5.822112 4.599165 5.376854 5.309360 23 C 3.316686 4.434507 3.289035 4.230069 4.242463 24 H 2.691042 3.905936 2.561666 4.485577 4.444032 25 H 5.024325 6.353447 4.982131 6.285055 6.138877 26 H 6.612824 7.778828 6.666252 6.671913 6.613031 27 H 6.625263 7.423893 6.744546 5.456300 5.611401 28 H 5.092841 5.482554 5.224909 3.220319 3.677934 29 C 6.394366 4.841113 5.962333 4.926890 5.855997 30 H 6.623071 5.143049 6.472679 4.871400 5.707252 31 H 7.402615 5.846848 6.839292 5.862508 6.836136 32 H 6.145080 4.458141 5.613320 5.260202 6.108139 33 H 6.062884 4.940616 5.709846 3.841574 4.911816 34 H 4.269340 2.734267 3.386653 4.036984 4.891716 16 17 18 19 20 16 H 0.000000 17 H 1.768355 0.000000 18 C 3.277943 4.043025 0.000000 19 C 3.261568 4.546738 1.408653 0.000000 20 C 4.523405 5.891539 2.447620 1.395076 0.000000 21 C 5.532121 6.688711 2.831273 2.417334 1.396571 22 C 5.550726 6.371918 2.446756 2.782733 2.412804 23 C 4.576442 5.151023 1.406715 2.403308 2.784095 24 H 5.053314 5.270975 2.163602 3.396944 3.871492 25 H 6.547335 7.248272 3.426464 3.870041 3.400167 26 H 6.518214 7.739390 3.918351 3.403609 2.158326 27 H 4.942095 6.484127 3.427882 2.154930 1.087321 28 H 2.655726 4.156233 2.167316 1.088827 2.140664 29 C 5.165850 4.121954 6.767756 7.245902 8.603172 30 H 5.074685 3.932458 7.137633 7.565749 8.941375 31 H 5.979273 5.111330 7.538145 7.913386 9.229101 32 H 5.696600 4.437719 6.969740 7.635559 8.996303 33 H 3.683505 3.409929 5.384633 5.517235 6.813203 34 H 4.622562 3.643621 4.867995 5.720281 7.019017 21 22 23 24 25 21 C 0.000000 22 C 1.395107 0.000000 23 C 2.418292 1.396833 0.000000 24 H 3.394465 2.142816 1.087587 0.000000 25 H 2.156128 1.087326 2.155772 2.460555 0.000000 26 H 1.087078 2.157508 3.404934 4.290584 2.487163 27 H 2.157318 3.399851 3.871401 4.958812 4.301134 28 H 3.394106 3.871335 3.398368 4.310673 4.958658 29 C 9.454615 9.113880 7.841228 7.821143 9.956669 30 H 9.847112 9.543181 8.263934 8.267105 10.412383 31 H 10.126386 9.856453 8.632033 8.657850 10.713325 32 H 9.716884 9.224209 7.899697 7.729188 9.983561 33 H 7.834182 7.757699 6.642637 6.910012 8.715840 34 H 7.560692 6.956008 5.640846 5.427803 7.658098 26 27 28 29 30 26 H 0.000000 27 H 2.487659 0.000000 28 H 4.289365 2.458102 0.000000 29 C 10.506486 9.111362 6.713648 0.000000 30 H 10.903899 9.412747 6.966451 1.098969 0.000000 31 H 11.151677 9.666587 7.324419 1.098841 1.760656 32 H 10.783313 9.606294 7.238335 1.095657 1.773951 33 H 8.835584 7.172264 4.818173 2.212138 2.586132 34 H 8.618316 7.760457 5.576106 2.731424 3.507995 31 32 33 34 31 H 0.000000 32 H 1.774396 0.000000 33 H 2.580124 3.112083 0.000000 34 H 3.493729 2.422324 3.058338 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276443 0.2972473 0.2932560 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.9866995187 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001854 0.002391 0.001122 Rot= 1.000000 -0.000221 -0.000172 -0.000115 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943757478 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119626 0.000389200 0.000135954 2 6 0.001617743 -0.003541692 -0.001319644 3 6 -0.002286126 0.004130912 0.002056168 4 1 0.001280001 -0.003059708 -0.000851613 5 6 0.000629805 0.000880637 -0.001635713 6 1 0.000041530 -0.000106308 0.000010087 7 1 -0.000019455 0.000081360 -0.000036765 8 1 -0.000106331 0.000342651 -0.000142793 9 14 -0.000523361 -0.000548923 0.000986011 10 6 -0.000017672 0.000228546 0.000209952 11 1 -0.000090096 -0.000051153 0.000054053 12 1 0.000006949 -0.000001112 -0.000001715 13 1 0.000021030 -0.000009385 -0.000005277 14 6 0.000027008 -0.000051225 -0.000103095 15 1 0.000031903 -0.000038429 0.000019259 16 1 -0.000011141 0.000043637 -0.000019367 17 1 0.000018205 0.000019824 0.000006529 18 6 -0.000003270 0.000075952 -0.000006222 19 6 0.000005767 -0.000012971 0.000038325 20 6 0.000010950 0.000002712 -0.000003597 21 6 0.000001117 0.000008201 -0.000001172 22 6 -0.000002892 -0.000008932 -0.000004722 23 6 0.000013618 -0.000012434 0.000011475 24 1 -0.000004121 0.000003288 0.000002691 25 1 -0.000001387 -0.000000426 0.000002746 26 1 -0.000003414 0.000007762 0.000002936 27 1 -0.000001366 0.000007955 0.000005427 28 1 0.000006872 0.000026954 -0.000001885 29 6 -0.000142546 0.000289283 0.000121731 30 1 -0.000055332 -0.000052885 -0.000031668 31 1 0.000084038 0.000018691 0.000059558 32 1 0.000019208 0.000011884 -0.000020775 33 1 -0.000063973 0.000123297 0.000086386 34 1 -0.000363635 0.000802839 0.000376735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130912 RMS 0.000780394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001751838 RMS 0.000325527 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 72 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00049 0.00077 0.00138 0.00193 0.00251 Eigenvalues --- 0.00304 0.01170 0.01274 0.01986 0.02022 Eigenvalues --- 0.02063 0.02141 0.02187 0.02387 0.02431 Eigenvalues --- 0.02518 0.02642 0.02708 0.02747 0.03025 Eigenvalues --- 0.03189 0.03521 0.03606 0.03918 0.04288 Eigenvalues --- 0.04709 0.04827 0.05025 0.05269 0.05384 Eigenvalues --- 0.06965 0.07084 0.08351 0.08543 0.11291 Eigenvalues --- 0.11528 0.11614 0.12078 0.12222 0.12697 Eigenvalues --- 0.13173 0.13238 0.13345 0.13702 0.14117 Eigenvalues --- 0.14309 0.14573 0.14896 0.15002 0.15771 Eigenvalues --- 0.15914 0.16021 0.16032 0.16389 0.16616 Eigenvalues --- 0.16680 0.17005 0.17808 0.18677 0.18976 Eigenvalues --- 0.19561 0.19753 0.21473 0.21763 0.22284 Eigenvalues --- 0.27824 0.30348 0.31671 0.32557 0.33421 Eigenvalues --- 0.33667 0.33712 0.33816 0.33857 0.33936 Eigenvalues --- 0.34004 0.34051 0.34099 0.34187 0.34337 Eigenvalues --- 0.34549 0.34651 0.35082 0.35137 0.35149 Eigenvalues --- 0.35282 0.35351 0.35661 0.36542 0.41442 Eigenvalues --- 0.41948 0.46411 0.47108 0.50838 0.67081 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.97195049D-04 EMin= 4.93175893D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02877254 RMS(Int)= 0.00041416 Iteration 2 RMS(Cart)= 0.00051275 RMS(Int)= 0.00004548 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00004548 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52952 -0.00002 0.00000 -0.00030 -0.00030 2.52921 R2 2.83996 -0.00002 0.00000 -0.00015 -0.00015 2.83981 R3 2.06389 -0.00002 0.00000 -0.00003 -0.00003 2.06386 R4 2.84432 -0.00026 0.00000 -0.00053 -0.00053 2.84379 R5 2.06671 -0.00001 0.00000 0.00008 0.00008 2.06679 R6 2.08057 0.00000 0.00000 0.00004 0.00004 2.08061 R7 2.91823 -0.00148 0.00000 0.00007 0.00007 2.91830 R8 3.64029 0.00075 0.00000 -0.00027 -0.00027 3.64002 R9 2.07321 0.00006 0.00000 -0.00013 -0.00013 2.07309 R10 2.06982 -0.00003 0.00000 0.00025 0.00025 2.07007 R11 2.07410 -0.00016 0.00000 -0.00004 -0.00004 2.07406 R12 3.57962 0.00015 0.00000 0.00023 0.00023 3.57985 R13 3.57718 0.00000 0.00000 0.00020 0.00020 3.57738 R14 3.58337 0.00006 0.00000 -0.00029 -0.00029 3.58308 R15 2.07191 0.00003 0.00000 -0.00002 -0.00002 2.07189 R16 2.07170 -0.00001 0.00000 0.00012 0.00012 2.07181 R17 2.07160 0.00001 0.00000 -0.00006 -0.00006 2.07153 R18 2.07174 -0.00002 0.00000 0.00000 0.00000 2.07174 R19 2.07233 0.00002 0.00000 -0.00007 -0.00007 2.07226 R20 2.07048 -0.00002 0.00000 0.00008 0.00008 2.07057 R21 2.66197 0.00003 0.00000 0.00000 0.00000 2.66196 R22 2.65831 0.00002 0.00000 0.00015 0.00015 2.65846 R23 2.63631 0.00001 0.00000 0.00004 0.00004 2.63635 R24 2.05759 0.00001 0.00000 -0.00002 -0.00002 2.05757 R25 2.63914 -0.00001 0.00000 -0.00001 -0.00001 2.63913 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R27 2.63637 0.00000 0.00000 -0.00001 -0.00001 2.63636 R28 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R29 2.63963 0.00000 0.00000 -0.00005 -0.00005 2.63958 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05524 0.00000 0.00000 0.00004 0.00004 2.05528 R32 2.07675 -0.00002 0.00000 -0.00008 -0.00008 2.07667 R33 2.07651 -0.00005 0.00000 -0.00012 -0.00012 2.07639 R34 2.07049 -0.00003 0.00000 -0.00011 -0.00011 2.07038 A1 2.18441 0.00001 0.00000 0.00063 0.00063 2.18504 A2 2.07311 -0.00003 0.00000 -0.00078 -0.00078 2.07233 A3 2.02565 0.00001 0.00000 0.00016 0.00016 2.02581 A4 2.20655 -0.00008 0.00000 -0.00206 -0.00215 2.20439 A5 2.06063 0.00006 0.00000 0.00075 0.00065 2.06128 A6 2.01544 0.00005 0.00000 0.00211 0.00202 2.01746 A7 1.89037 0.00018 0.00000 0.00001 -0.00048 1.88989 A8 1.95452 -0.00053 0.00000 -0.00845 -0.00851 1.94600 A9 1.91748 0.00055 0.00000 0.01130 0.01124 1.92872 A10 1.92029 -0.00142 0.00000 -0.02605 -0.02609 1.89420 A11 1.81188 0.00125 0.00000 0.02670 0.02665 1.83853 A12 1.96284 0.00010 0.00000 -0.00125 -0.00115 1.96169 A13 1.93691 0.00026 0.00000 -0.00037 -0.00037 1.93654 A14 1.94556 -0.00005 0.00000 0.00002 0.00002 1.94557 A15 1.94312 -0.00053 0.00000 -0.00018 -0.00018 1.94294 A16 1.88647 -0.00002 0.00000 0.00043 0.00043 1.88690 A17 1.87116 0.00013 0.00000 0.00000 0.00000 1.87116 A18 1.87751 0.00024 0.00000 0.00013 0.00013 1.87765 A19 1.92144 0.00028 0.00000 0.00056 0.00056 1.92201 A20 1.90489 -0.00018 0.00000 -0.00060 -0.00060 1.90429 A21 1.90300 -0.00003 0.00000 -0.00009 -0.00009 1.90290 A22 1.91276 -0.00002 0.00000 0.00031 0.00031 1.91306 A23 1.91871 -0.00010 0.00000 -0.00018 -0.00018 1.91854 A24 1.90284 0.00006 0.00000 -0.00001 -0.00001 1.90283 A25 1.94205 0.00017 0.00000 -0.00006 -0.00006 1.94199 A26 1.92495 -0.00003 0.00000 0.00053 0.00053 1.92548 A27 1.96400 -0.00006 0.00000 -0.00004 -0.00004 1.96396 A28 1.87459 -0.00006 0.00000 -0.00023 -0.00023 1.87435 A29 1.87882 -0.00005 0.00000 0.00004 0.00004 1.87886 A30 1.87579 0.00002 0.00000 -0.00027 -0.00027 1.87552 A31 1.93549 -0.00008 0.00000 0.00085 0.00085 1.93634 A32 1.95022 0.00007 0.00000 -0.00050 -0.00050 1.94972 A33 1.93574 0.00004 0.00000 0.00045 0.00045 1.93619 A34 1.87526 -0.00001 0.00000 0.00027 0.00027 1.87553 A35 1.88752 0.00002 0.00000 -0.00024 -0.00024 1.88728 A36 1.87685 -0.00004 0.00000 -0.00089 -0.00089 1.87596 A37 2.10401 0.00003 0.00000 0.00009 0.00009 2.10410 A38 2.13328 0.00000 0.00000 -0.00007 -0.00007 2.13321 A39 2.04586 -0.00003 0.00000 -0.00002 -0.00002 2.04585 A40 2.12257 0.00002 0.00000 -0.00011 -0.00011 2.12246 A41 2.09200 0.00001 0.00000 0.00005 0.00005 2.09205 A42 2.06861 -0.00003 0.00000 0.00006 0.00006 2.06867 A43 2.09396 0.00000 0.00000 0.00011 0.00011 2.09407 A44 2.09376 0.00000 0.00000 -0.00018 -0.00018 2.09358 A45 2.09547 0.00000 0.00000 0.00006 0.00006 2.09553 A46 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 A47 2.09746 0.00000 0.00000 -0.00006 -0.00006 2.09739 A48 2.09828 0.00000 0.00000 0.00005 0.00005 2.09833 A49 2.09497 0.00001 0.00000 -0.00008 -0.00008 2.09489 A50 2.09567 0.00000 0.00000 0.00021 0.00021 2.09589 A51 2.09254 0.00000 0.00000 -0.00013 -0.00013 2.09241 A52 2.12155 0.00001 0.00000 0.00009 0.00009 2.12164 A53 2.09046 0.00000 0.00000 0.00009 0.00009 2.09055 A54 2.07117 0.00000 0.00000 -0.00018 -0.00018 2.07099 A55 1.94608 0.00015 0.00000 -0.00003 -0.00003 1.94605 A56 1.94413 -0.00016 0.00000 -0.00039 -0.00039 1.94374 A57 1.94556 0.00001 0.00000 0.00018 0.00018 1.94574 A58 1.85825 0.00001 0.00000 0.00006 0.00006 1.85831 A59 1.88257 -0.00005 0.00000 0.00003 0.00003 1.88260 A60 1.88342 0.00004 0.00000 0.00016 0.00016 1.88358 D1 3.13316 0.00055 0.00000 0.01413 0.01413 -3.13590 D2 0.02948 -0.00028 0.00000 -0.01280 -0.01279 0.01669 D3 -0.00281 0.00039 0.00000 0.00948 0.00947 0.00666 D4 -3.10649 -0.00045 0.00000 -0.01746 -0.01745 -3.12394 D5 2.10409 -0.00007 0.00000 -0.00356 -0.00356 2.10053 D6 -2.10586 -0.00007 0.00000 -0.00376 -0.00376 -2.10962 D7 -0.00101 -0.00012 0.00000 -0.00371 -0.00371 -0.00472 D8 -1.04299 0.00009 0.00000 0.00098 0.00098 -1.04201 D9 1.03025 0.00009 0.00000 0.00078 0.00078 1.03103 D10 3.13509 0.00004 0.00000 0.00084 0.00084 3.13593 D11 -0.08727 -0.00175 0.00000 0.00000 0.00000 -0.08727 D12 -2.20794 0.00025 0.00000 0.03797 0.03796 -2.16998 D13 1.88084 0.00010 0.00000 0.03726 0.03727 1.91811 D14 3.01726 -0.00094 0.00000 0.02630 0.02630 3.04356 D15 0.89659 0.00107 0.00000 0.06427 0.06427 0.96086 D16 -1.29781 0.00091 0.00000 0.06356 0.06357 -1.23424 D17 1.04212 -0.00054 0.00000 -0.00741 -0.00733 1.03479 D18 -3.13728 -0.00043 0.00000 -0.00710 -0.00703 3.13887 D19 -1.04065 -0.00053 0.00000 -0.00704 -0.00697 -1.04762 D20 -1.06124 0.00056 0.00000 0.01597 0.01589 -1.04535 D21 1.04254 0.00067 0.00000 0.01627 0.01619 1.05873 D22 3.13917 0.00058 0.00000 0.01633 0.01625 -3.12777 D23 -3.07173 -0.00015 0.00000 0.00009 0.00009 -3.07163 D24 -0.96795 -0.00004 0.00000 0.00039 0.00040 -0.96755 D25 1.12868 -0.00013 0.00000 0.00045 0.00046 1.12914 D26 1.03618 -0.00043 0.00000 0.00874 0.00866 1.04484 D27 -1.06391 -0.00046 0.00000 0.00839 0.00831 -1.05559 D28 -3.14078 -0.00041 0.00000 0.00881 0.00873 -3.13205 D29 3.05458 0.00067 0.00000 0.02764 0.02772 3.08230 D30 0.95450 0.00063 0.00000 0.02729 0.02737 0.98187 D31 -1.12238 0.00069 0.00000 0.02771 0.02779 -1.09459 D32 -1.15348 -0.00023 0.00000 0.01208 0.01207 -1.14140 D33 3.02963 -0.00026 0.00000 0.01173 0.01173 3.04135 D34 0.95275 -0.00020 0.00000 0.01215 0.01214 0.96489 D35 3.12315 0.00004 0.00000 0.00023 0.00023 3.12338 D36 -1.08151 0.00006 0.00000 0.00025 0.00025 -1.08126 D37 1.01286 0.00003 0.00000 0.00025 0.00025 1.01311 D38 -1.06471 -0.00002 0.00000 0.00004 0.00004 -1.06467 D39 1.01382 0.00000 0.00000 0.00005 0.00005 1.01387 D40 3.10819 -0.00003 0.00000 0.00006 0.00006 3.10824 D41 1.02640 -0.00003 0.00000 0.00010 0.00010 1.02651 D42 3.10493 -0.00001 0.00000 0.00012 0.00012 3.10505 D43 -1.08389 -0.00004 0.00000 0.00012 0.00012 -1.08376 D44 3.10025 0.00012 0.00000 0.00588 0.00588 3.10614 D45 -1.09121 0.00010 0.00000 0.00647 0.00647 -1.08474 D46 1.00270 0.00012 0.00000 0.00531 0.00531 1.00801 D47 0.99485 -0.00010 0.00000 0.00538 0.00538 1.00022 D48 3.08657 -0.00011 0.00000 0.00596 0.00596 3.09253 D49 -1.10271 -0.00009 0.00000 0.00480 0.00480 -1.09790 D50 -1.10596 0.00001 0.00000 0.00541 0.00541 -1.10054 D51 0.98577 -0.00001 0.00000 0.00600 0.00600 0.99177 D52 3.07967 0.00001 0.00000 0.00484 0.00484 3.08452 D53 1.16272 -0.00015 0.00000 0.01341 0.01341 1.17613 D54 -1.97031 -0.00014 0.00000 0.01335 0.01335 -1.95697 D55 -3.01256 0.00011 0.00000 0.01393 0.01393 -2.99863 D56 0.13758 0.00011 0.00000 0.01387 0.01387 0.15145 D57 -0.91543 0.00006 0.00000 0.01419 0.01419 -0.90124 D58 2.23472 0.00006 0.00000 0.01413 0.01413 2.24885 D59 -3.13248 0.00001 0.00000 0.00029 0.00029 -3.13219 D60 0.01185 0.00001 0.00000 0.00078 0.00078 0.01263 D61 0.00097 0.00000 0.00000 0.00035 0.00035 0.00133 D62 -3.13789 0.00001 0.00000 0.00084 0.00084 -3.13704 D63 3.13423 -0.00001 0.00000 -0.00033 -0.00033 3.13390 D64 -0.01022 -0.00001 0.00000 -0.00049 -0.00049 -0.01071 D65 0.00092 0.00000 0.00000 -0.00039 -0.00039 0.00053 D66 3.13966 0.00000 0.00000 -0.00055 -0.00055 3.13911 D67 -0.00171 0.00000 0.00000 -0.00011 -0.00011 -0.00183 D68 -3.14129 0.00000 0.00000 0.00006 0.00006 -3.14123 D69 3.13718 -0.00001 0.00000 -0.00060 -0.00060 3.13658 D70 -0.00240 0.00000 0.00000 -0.00043 -0.00043 -0.00282 D71 0.00054 0.00000 0.00000 -0.00010 -0.00010 0.00044 D72 -3.14016 0.00000 0.00000 0.00005 0.00005 -3.14011 D73 3.14012 0.00000 0.00000 -0.00027 -0.00027 3.13985 D74 -0.00059 0.00000 0.00000 -0.00012 -0.00012 -0.00071 D75 0.00131 0.00000 0.00000 0.00006 0.00006 0.00138 D76 -3.13996 0.00000 0.00000 0.00020 0.00020 -3.13976 D77 -3.14117 0.00000 0.00000 -0.00009 -0.00009 -3.14126 D78 0.00075 0.00000 0.00000 0.00004 0.00004 0.00079 D79 -0.00207 0.00000 0.00000 0.00019 0.00019 -0.00188 D80 -3.14084 0.00000 0.00000 0.00035 0.00035 -3.14049 D81 3.13920 0.00000 0.00000 0.00005 0.00005 3.13926 D82 0.00043 0.00000 0.00000 0.00021 0.00021 0.00065 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.121076 0.001800 NO RMS Displacement 0.028805 0.001200 NO Predicted change in Energy=-1.514714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052649 0.486444 -0.097721 2 6 0 0.182885 0.034580 1.155348 3 6 0 1.399603 0.172224 2.030153 4 1 0 2.203577 0.630892 1.433938 5 6 0 1.888736 -1.201168 2.539470 6 1 0 2.141583 -1.862920 1.701836 7 1 0 2.776034 -1.100756 3.173975 8 1 0 1.114147 -1.706673 3.130302 9 14 0 1.061220 1.409771 3.466912 10 6 0 -0.384168 0.797659 4.527486 11 1 0 -0.581248 1.479765 5.362939 12 1 0 -1.299883 0.741524 3.927227 13 1 0 -0.204502 -0.198903 4.947315 14 6 0 0.640948 3.105593 2.738032 15 1 0 0.407240 3.825880 3.530798 16 1 0 1.475590 3.515426 2.156718 17 1 0 -0.225094 3.040864 2.069949 18 6 0 2.623213 1.564126 4.530627 19 6 0 3.787353 2.163127 4.010748 20 6 0 4.952026 2.278146 4.770091 21 6 0 4.981606 1.795032 6.080102 22 6 0 3.842097 1.198614 6.620574 23 6 0 2.681016 1.085721 5.852317 24 1 0 1.805274 0.617833 6.296218 25 1 0 3.855882 0.821320 7.640244 26 1 0 5.887058 1.884285 6.675031 27 1 0 5.835322 2.745793 4.341886 28 1 0 3.789141 2.552076 2.993774 29 6 0 -1.178323 0.340965 -0.947329 30 1 0 -1.575231 1.319317 -1.252177 31 1 0 -0.962911 -0.210118 -1.873193 32 1 0 -1.972891 -0.192849 -0.414377 33 1 0 0.896065 1.004374 -0.559443 34 1 0 -0.662138 -0.497333 1.601641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338403 0.000000 3 C 2.537886 1.504869 0.000000 4 H 2.644491 2.125182 1.101010 0.000000 5 C 3.629604 2.520475 1.544300 2.162815 0.000000 6 H 3.622369 2.781304 2.190921 2.508926 1.097030 7 H 4.543129 3.476818 2.196217 2.520723 1.095435 8 H 4.044338 2.792787 2.195921 3.086862 1.097546 9 Si 3.817899 2.829479 1.926214 2.458580 2.891702 10 C 4.656200 3.503592 3.132041 4.036618 3.621272 11 H 5.586351 4.514010 4.091564 4.890081 4.610879 12 H 4.253776 3.222062 3.348166 4.301508 3.983368 13 H 5.097864 3.818848 3.349735 4.339496 3.344234 14 C 3.904808 3.485086 3.111479 3.204156 4.488273 15 H 4.944059 4.479627 4.072582 4.222748 5.333740 16 H 4.035094 3.845792 3.346459 3.061521 4.750100 17 H 3.361696 3.168704 3.297017 3.480075 4.762727 18 C 5.402851 4.437028 3.112392 3.261365 3.485831 19 C 5.799897 5.067170 3.686164 3.390582 4.133751 20 C 7.135102 6.390983 4.955994 4.625726 5.144419 21 C 8.010775 7.097895 5.645028 5.537103 5.574867 22 C 7.746134 6.679334 5.300115 5.468844 5.121522 23 C 6.532258 5.422829 4.133453 4.467314 4.102746 24 H 6.631094 5.422258 4.308416 4.878585 4.174792 25 H 8.628605 7.494248 6.158552 6.425311 5.829068 26 H 9.047897 8.150209 6.681564 6.527487 6.527593 27 H 7.632436 7.032407 5.625209 5.110631 5.865386 28 H 5.271200 4.766831 3.507443 2.939056 4.231404 29 C 1.502761 2.523491 3.942026 4.146292 4.893137 30 H 2.162508 3.246181 4.575931 4.687060 5.720882 31 H 2.160755 3.247273 4.578620 4.655218 5.346556 32 H 2.159750 2.676402 4.181233 4.640872 4.965287 33 H 1.092149 2.095145 2.766230 2.413015 3.931040 34 H 2.089633 1.093697 2.209684 3.084370 2.807465 6 7 8 9 10 6 H 0.000000 7 H 1.774997 0.000000 8 H 1.766509 1.769438 0.000000 9 Si 3.872103 3.054365 3.135017 0.000000 10 C 4.630593 3.927194 3.235544 1.894373 0.000000 11 H 5.656061 4.766759 4.244104 2.509486 1.096399 12 H 4.855840 4.535911 3.529348 2.496648 1.096356 13 H 4.336612 3.583527 2.704393 2.526159 1.096208 14 C 5.292610 4.737300 4.851360 1.893068 3.095088 15 H 6.222177 5.478162 5.591892 2.503868 3.284789 16 H 5.438480 4.902561 5.324361 2.514376 4.057770 17 H 5.457450 5.232462 5.045495 2.503312 3.331181 18 C 4.469750 2.994237 3.864753 1.896085 3.103518 19 C 4.924296 3.517939 4.785036 2.880123 4.419628 20 C 5.870366 4.324293 5.770356 4.194130 5.543074 21 C 6.373033 4.657866 5.993371 4.727221 5.674232 22 C 6.038106 4.278159 5.297584 4.209923 4.733191 23 C 5.119762 3.458790 4.202607 2.901535 3.351643 24 H 5.232168 3.693823 3.987983 3.030802 2.820356 25 H 6.738595 4.980764 5.852131 5.056987 5.260024 26 H 7.266553 5.553948 6.945557 5.814285 6.717216 27 H 6.469452 5.051654 6.601658 5.034143 6.520103 28 H 4.886281 3.795003 5.031022 2.995042 4.779829 29 C 4.785076 5.890725 5.106399 5.063933 5.550932 30 H 5.715551 6.661912 5.966196 5.406371 5.924125 31 H 5.015024 6.344040 5.620392 5.936149 6.505325 32 H 4.918982 6.021033 4.938240 5.180600 5.284614 33 H 3.858247 4.680199 4.583836 4.050081 5.249626 34 H 3.120211 3.828495 2.637138 3.175884 3.211672 11 12 13 14 15 11 H 0.000000 12 H 1.767118 0.000000 13 H 1.769917 1.767723 0.000000 14 C 3.320725 3.281742 4.063916 0.000000 15 H 3.136576 3.547489 4.310410 1.096318 0.000000 16 H 4.319068 4.304937 4.940281 1.096593 1.768007 17 H 3.661647 3.145094 4.333100 1.095697 1.774874 18 C 3.311862 4.053572 3.358254 3.085270 3.320501 19 C 4.623860 5.282793 4.731940 3.522487 3.797403 20 C 5.621922 6.492919 5.723370 4.837286 4.958469 21 C 5.617745 6.723233 5.670511 5.632790 5.616772 22 C 4.607241 5.822629 4.596500 5.381269 5.314836 23 C 3.322217 4.435313 3.285651 4.235627 4.250645 24 H 2.703595 3.907611 2.554564 4.495030 4.460226 25 H 5.030685 6.354115 4.977895 6.291692 6.148826 26 H 6.612428 7.778718 6.665716 6.671823 6.609417 27 H 6.619498 7.422951 6.746648 5.448242 5.593616 28 H 5.085577 5.481569 5.228135 3.206697 3.653523 29 C 6.439941 4.892496 5.998884 4.953261 5.891712 30 H 6.691300 5.218801 6.528215 4.901427 5.752382 31 H 7.440630 5.887618 6.862554 5.901669 6.882566 32 H 6.173466 4.491716 5.645793 5.258283 6.113886 33 H 6.122341 5.002148 5.743127 3.918360 4.992987 34 H 4.250038 2.711058 3.389989 3.996309 4.853389 16 17 18 19 20 16 H 0.000000 17 H 1.767785 0.000000 18 C 3.280252 4.043333 0.000000 19 C 3.257359 4.542781 1.408651 0.000000 20 C 4.521746 5.888555 2.447558 1.395096 0.000000 21 C 5.535779 6.689032 2.831291 2.417428 1.396568 22 C 5.558235 6.375274 2.446867 2.782889 2.412803 23 C 4.584099 5.155033 1.406797 2.403364 2.783986 24 H 5.063615 5.277767 2.163749 3.397049 3.871402 25 H 6.556909 7.253201 3.426508 3.870192 3.400243 26 H 6.522026 7.739694 3.918374 3.403662 2.158288 27 H 4.937060 6.478998 3.427770 2.154839 1.087320 28 H 2.642200 4.148066 2.167337 1.088817 2.140711 29 C 5.172578 4.159575 6.779070 7.249879 8.603647 30 H 5.074541 3.977827 7.150362 7.560933 8.932645 31 H 6.005510 5.163490 7.550969 7.925785 9.236404 32 H 5.679247 4.436616 6.975972 7.636279 8.996610 33 H 3.744164 3.509700 5.404181 5.530724 6.817422 34 H 4.580417 3.595714 4.860257 5.716626 7.018632 21 22 23 24 25 21 C 0.000000 22 C 1.395101 0.000000 23 C 2.418207 1.396808 0.000000 24 H 3.394347 2.142699 1.087608 0.000000 25 H 2.156250 1.087321 2.155668 2.460245 0.000000 26 H 1.087083 2.157539 3.404889 4.290496 2.487410 27 H 2.157353 3.399872 3.871290 4.958721 4.301272 28 H 3.394188 3.871478 3.398442 4.310819 4.958796 29 C 9.457474 9.122134 7.853938 7.838844 9.965961 30 H 9.847879 9.557312 8.285169 8.300491 10.431689 31 H 10.129798 9.859853 8.639497 8.665312 10.714015 32 H 9.720851 9.232593 7.909806 7.743630 9.994001 33 H 7.835837 7.763342 6.656075 6.926483 8.719455 34 H 7.560648 6.953708 5.634801 5.419481 7.656114 26 27 28 29 30 26 H 0.000000 27 H 2.487657 0.000000 28 H 4.289388 2.458006 0.000000 29 C 10.507226 9.107701 6.715430 0.000000 30 H 10.901631 9.393864 6.951566 1.098928 0.000000 31 H 11.152611 9.673707 7.341600 1.098780 1.760616 32 H 10.786703 9.603429 7.235407 1.095597 1.773891 33 H 8.832999 7.172993 4.836385 2.212160 2.585802 34 H 8.619939 7.761688 5.572326 2.732478 3.504031 31 32 33 34 31 H 0.000000 32 H 1.774402 0.000000 33 H 2.580062 3.112120 0.000000 34 H 3.499632 2.423863 3.058333 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2209062 0.2968229 0.2927372 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.4534481922 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000053 0.001313 0.000879 Rot= 1.000000 -0.000348 -0.000195 -0.000675 Ang= -0.09 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943910096 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143644 0.000471499 0.000169722 2 6 0.000235216 -0.000853212 -0.000390500 3 6 -0.000280820 0.000872058 0.000382380 4 1 0.000179408 -0.000506606 -0.000143643 5 6 0.000019158 -0.000022407 0.000012452 6 1 0.000004663 0.000025518 -0.000012906 7 1 0.000006078 0.000007014 -0.000001490 8 1 0.000010149 0.000012248 -0.000015069 9 14 0.000053743 -0.000020835 -0.000026522 10 6 -0.000014604 0.000002930 -0.000029123 11 1 0.000001740 -0.000005382 0.000001237 12 1 0.000004572 -0.000004437 0.000013095 13 1 -0.000001592 -0.000005966 0.000004694 14 6 -0.000065448 0.000003341 0.000027273 15 1 0.000014422 -0.000008077 0.000008046 16 1 0.000004849 0.000016586 -0.000004396 17 1 0.000005238 -0.000024516 -0.000011840 18 6 0.000008214 -0.000000190 0.000030024 19 6 -0.000003235 -0.000001778 0.000030363 20 6 -0.000006195 0.000016718 -0.000020954 21 6 0.000018460 0.000010661 -0.000008288 22 6 -0.000018022 -0.000007344 -0.000009803 23 6 -0.000021702 -0.000008805 -0.000016613 24 1 0.000002162 -0.000002256 -0.000006001 25 1 0.000017131 0.000006821 0.000003172 26 1 -0.000007885 0.000002655 0.000006236 27 1 0.000003487 0.000005459 0.000017881 28 1 -0.000006884 -0.000002982 0.000006439 29 6 0.000019191 0.000000055 -0.000023236 30 1 0.000011003 -0.000005097 0.000006779 31 1 -0.000009828 -0.000011411 -0.000005843 32 1 -0.000008901 -0.000018336 -0.000001498 33 1 -0.000013083 0.000013987 0.000021058 34 1 -0.000017040 0.000042087 -0.000013125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872058 RMS 0.000157403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417951 RMS 0.000053070 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 72 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.53D-04 DEPred=-1.51D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 7.8780D-01 4.1787D-01 Trust test= 1.01D+00 RLast= 1.39D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00077 0.00137 0.00192 0.00251 Eigenvalues --- 0.00304 0.01171 0.01277 0.01988 0.02024 Eigenvalues --- 0.02063 0.02141 0.02187 0.02391 0.02431 Eigenvalues --- 0.02518 0.02642 0.02703 0.02747 0.03039 Eigenvalues --- 0.03170 0.03520 0.03607 0.03911 0.04283 Eigenvalues --- 0.04705 0.04825 0.05025 0.05272 0.05387 Eigenvalues --- 0.06965 0.07085 0.08344 0.08542 0.11292 Eigenvalues --- 0.11528 0.11621 0.12085 0.12220 0.12698 Eigenvalues --- 0.13175 0.13239 0.13359 0.13701 0.14120 Eigenvalues --- 0.14310 0.14571 0.14901 0.15012 0.15773 Eigenvalues --- 0.15916 0.16021 0.16033 0.16395 0.16620 Eigenvalues --- 0.16709 0.17007 0.17838 0.18677 0.18972 Eigenvalues --- 0.19564 0.19759 0.21471 0.21766 0.22284 Eigenvalues --- 0.27771 0.30393 0.31674 0.32557 0.33421 Eigenvalues --- 0.33667 0.33712 0.33815 0.33858 0.33936 Eigenvalues --- 0.34004 0.34052 0.34099 0.34188 0.34337 Eigenvalues --- 0.34549 0.34651 0.35082 0.35137 0.35149 Eigenvalues --- 0.35282 0.35350 0.35661 0.36543 0.41443 Eigenvalues --- 0.41948 0.46411 0.47108 0.50838 0.67082 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.15562512D-06 EMin= 4.92824453D-04 Quartic linear search produced a step of 0.02654. Iteration 1 RMS(Cart)= 0.01359331 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00006595 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52921 0.00000 -0.00001 -0.00002 -0.00003 2.52919 R2 2.83981 0.00001 0.00000 0.00001 0.00001 2.83981 R3 2.06386 -0.00002 0.00000 -0.00006 -0.00006 2.06380 R4 2.84379 0.00012 -0.00001 0.00042 0.00040 2.84419 R5 2.06679 -0.00001 0.00000 -0.00003 -0.00003 2.06676 R6 2.08061 0.00000 0.00000 -0.00002 -0.00002 2.08059 R7 2.91830 -0.00001 0.00000 0.00019 0.00019 2.91849 R8 3.64002 -0.00003 -0.00001 -0.00046 -0.00047 3.63955 R9 2.07309 -0.00001 0.00000 -0.00003 -0.00004 2.07305 R10 2.07007 0.00000 0.00001 0.00006 0.00006 2.07014 R11 2.07406 -0.00002 0.00000 -0.00010 -0.00010 2.07396 R12 3.57985 0.00000 0.00001 0.00000 0.00000 3.57985 R13 3.57738 -0.00001 0.00001 -0.00010 -0.00010 3.57728 R14 3.58308 0.00002 -0.00001 0.00004 0.00003 3.58311 R15 2.07189 0.00000 0.00000 0.00003 0.00003 2.07192 R16 2.07181 -0.00001 0.00000 0.00004 0.00004 2.07185 R17 2.07153 0.00000 0.00000 -0.00004 -0.00004 2.07149 R18 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R19 2.07226 0.00002 0.00000 0.00001 0.00001 2.07227 R20 2.07057 0.00000 0.00000 -0.00003 -0.00003 2.07054 R21 2.66196 0.00000 0.00000 -0.00002 -0.00002 2.66194 R22 2.65846 -0.00002 0.00000 -0.00001 -0.00001 2.65845 R23 2.63635 -0.00001 0.00000 -0.00001 -0.00001 2.63634 R24 2.05757 -0.00001 0.00000 -0.00002 -0.00002 2.05755 R25 2.63913 -0.00002 0.00000 -0.00004 -0.00004 2.63909 R26 2.05474 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63636 0.00001 0.00000 0.00005 0.00005 2.63641 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63958 0.00002 0.00000 0.00002 0.00002 2.63960 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05528 -0.00001 0.00000 0.00000 0.00001 2.05529 R32 2.07667 -0.00001 0.00000 -0.00001 -0.00001 2.07666 R33 2.07639 0.00001 0.00000 0.00001 0.00000 2.07640 R34 2.07038 0.00002 0.00000 0.00007 0.00007 2.07045 A1 2.18504 -0.00001 0.00002 -0.00001 0.00000 2.18505 A2 2.07233 -0.00001 -0.00002 -0.00006 -0.00008 2.07225 A3 2.02581 0.00001 0.00000 0.00007 0.00008 2.02589 A4 2.20439 -0.00004 -0.00006 -0.00041 -0.00047 2.20392 A5 2.06128 0.00000 0.00002 -0.00007 -0.00006 2.06122 A6 2.01746 0.00005 0.00005 0.00049 0.00054 2.01800 A7 1.88989 -0.00002 -0.00001 -0.00022 -0.00024 1.88964 A8 1.94600 -0.00005 -0.00023 0.00006 -0.00016 1.94584 A9 1.92872 0.00010 0.00030 0.00164 0.00194 1.93066 A10 1.89420 -0.00015 -0.00069 -0.00031 -0.00101 1.89319 A11 1.83853 0.00015 0.00071 -0.00051 0.00020 1.83873 A12 1.96169 -0.00003 -0.00003 -0.00073 -0.00076 1.96093 A13 1.93654 -0.00003 -0.00001 -0.00027 -0.00028 1.93626 A14 1.94557 0.00000 0.00000 0.00005 0.00005 1.94562 A15 1.94294 -0.00001 0.00000 0.00001 0.00001 1.94295 A16 1.88690 0.00001 0.00001 -0.00010 -0.00009 1.88681 A17 1.87116 0.00002 0.00000 0.00014 0.00014 1.87130 A18 1.87765 0.00001 0.00000 0.00019 0.00020 1.87784 A19 1.92201 0.00001 0.00001 -0.00012 -0.00011 1.92190 A20 1.90429 0.00001 -0.00002 0.00104 0.00102 1.90531 A21 1.90290 -0.00002 0.00000 -0.00074 -0.00074 1.90216 A22 1.91306 -0.00003 0.00001 -0.00065 -0.00064 1.91242 A23 1.91854 0.00001 0.00000 0.00028 0.00028 1.91881 A24 1.90283 0.00001 0.00000 0.00020 0.00020 1.90303 A25 1.94199 -0.00001 0.00000 -0.00020 -0.00021 1.94179 A26 1.92548 0.00001 0.00001 0.00008 0.00010 1.92558 A27 1.96396 0.00001 0.00000 0.00031 0.00031 1.96427 A28 1.87435 0.00000 -0.00001 -0.00007 -0.00008 1.87427 A29 1.87886 0.00000 0.00000 -0.00003 -0.00002 1.87883 A30 1.87552 -0.00001 -0.00001 -0.00011 -0.00011 1.87541 A31 1.93634 -0.00001 0.00002 -0.00025 -0.00022 1.93612 A32 1.94972 0.00002 -0.00001 0.00057 0.00055 1.95028 A33 1.93619 -0.00002 0.00001 -0.00036 -0.00035 1.93584 A34 1.87553 -0.00001 0.00001 0.00003 0.00004 1.87557 A35 1.88728 0.00003 -0.00001 0.00022 0.00021 1.88749 A36 1.87596 0.00000 -0.00002 -0.00019 -0.00022 1.87574 A37 2.10410 -0.00003 0.00000 -0.00021 -0.00021 2.10389 A38 2.13321 0.00003 0.00000 0.00017 0.00017 2.13338 A39 2.04585 0.00000 0.00000 0.00003 0.00003 2.04588 A40 2.12246 0.00002 0.00000 0.00008 0.00008 2.12254 A41 2.09205 -0.00002 0.00000 -0.00005 -0.00005 2.09200 A42 2.06867 -0.00001 0.00000 -0.00003 -0.00003 2.06864 A43 2.09407 -0.00002 0.00000 -0.00009 -0.00008 2.09399 A44 2.09358 0.00002 0.00000 0.00013 0.00012 2.09370 A45 2.09553 -0.00001 0.00000 -0.00004 -0.00004 2.09549 A46 2.08746 0.00000 0.00000 0.00001 0.00001 2.08748 A47 2.09739 0.00001 0.00000 0.00005 0.00005 2.09744 A48 2.09833 0.00000 0.00000 -0.00007 -0.00007 2.09826 A49 2.09489 0.00001 0.00000 0.00007 0.00006 2.09495 A50 2.09589 -0.00003 0.00001 -0.00019 -0.00018 2.09571 A51 2.09241 0.00001 0.00000 0.00012 0.00012 2.09253 A52 2.12164 -0.00002 0.00000 -0.00011 -0.00010 2.12153 A53 2.09055 0.00001 0.00000 0.00006 0.00006 2.09061 A54 2.07099 0.00001 0.00000 0.00005 0.00004 2.07104 A55 1.94605 -0.00001 0.00000 -0.00007 -0.00007 1.94598 A56 1.94374 0.00002 -0.00001 0.00014 0.00013 1.94386 A57 1.94574 0.00000 0.00000 0.00002 0.00003 1.94577 A58 1.85831 0.00000 0.00000 0.00006 0.00007 1.85838 A59 1.88260 0.00000 0.00000 -0.00002 -0.00002 1.88258 A60 1.88358 -0.00002 0.00000 -0.00014 -0.00014 1.88344 D1 -3.13590 0.00008 0.00037 -0.00083 -0.00045 -3.13635 D2 0.01669 -0.00013 -0.00034 -0.00108 -0.00142 0.01527 D3 0.00666 0.00009 0.00025 -0.00032 -0.00007 0.00658 D4 -3.12394 -0.00013 -0.00046 -0.00058 -0.00104 -3.12498 D5 2.10053 0.00000 -0.00009 0.00116 0.00106 2.10159 D6 -2.10962 0.00001 -0.00010 0.00129 0.00119 -2.10843 D7 -0.00472 0.00000 -0.00010 0.00122 0.00112 -0.00360 D8 -1.04201 0.00000 0.00003 0.00067 0.00069 -1.04132 D9 1.03103 0.00000 0.00002 0.00079 0.00082 1.03184 D10 3.13593 0.00000 0.00002 0.00072 0.00075 3.13668 D11 -0.08727 -0.00042 0.00000 0.00000 0.00000 -0.08727 D12 -2.16998 -0.00019 0.00101 0.00049 0.00149 -2.16848 D13 1.91811 -0.00020 0.00099 0.00015 0.00114 1.91925 D14 3.04356 -0.00021 0.00070 0.00025 0.00095 3.04451 D15 0.96086 0.00001 0.00171 0.00073 0.00244 0.96329 D16 -1.23424 0.00001 0.00169 0.00040 0.00208 -1.23215 D17 1.03479 -0.00007 -0.00019 0.00122 0.00103 1.03582 D18 3.13887 -0.00008 -0.00019 0.00093 0.00075 3.13962 D19 -1.04762 -0.00007 -0.00018 0.00122 0.00103 -1.04659 D20 -1.04535 0.00007 0.00042 0.00165 0.00207 -1.04329 D21 1.05873 0.00007 0.00043 0.00136 0.00179 1.06052 D22 -3.12777 0.00008 0.00043 0.00164 0.00207 -3.12569 D23 -3.07163 0.00001 0.00000 0.00289 0.00289 -3.06874 D24 -0.96755 0.00000 0.00001 0.00260 0.00261 -0.96494 D25 1.12914 0.00001 0.00001 0.00288 0.00290 1.13203 D26 1.04484 -0.00004 0.00023 0.00995 0.01018 1.05502 D27 -1.05559 -0.00002 0.00022 0.01017 0.01039 -1.04520 D28 -3.13205 -0.00003 0.00023 0.00976 0.00999 -3.12207 D29 3.08230 0.00007 0.00074 0.01022 0.01096 3.09326 D30 0.98187 0.00010 0.00073 0.01045 0.01118 0.99305 D31 -1.09459 0.00009 0.00074 0.01003 0.01077 -1.08382 D32 -1.14140 -0.00003 0.00032 0.00915 0.00947 -1.13193 D33 3.04135 -0.00001 0.00031 0.00937 0.00968 3.05104 D34 0.96489 -0.00002 0.00032 0.00896 0.00928 0.97417 D35 3.12338 -0.00001 0.00001 -0.00029 -0.00028 3.12310 D36 -1.08126 -0.00001 0.00001 -0.00045 -0.00045 -1.08171 D37 1.01311 0.00000 0.00001 -0.00032 -0.00032 1.01279 D38 -1.06467 0.00000 0.00000 0.00051 0.00051 -1.06416 D39 1.01387 0.00000 0.00000 0.00034 0.00034 1.01421 D40 3.10824 0.00000 0.00000 0.00047 0.00047 3.10872 D41 1.02651 0.00000 0.00000 0.00053 0.00053 1.02704 D42 3.10505 0.00000 0.00000 0.00036 0.00036 3.10541 D43 -1.08376 0.00001 0.00000 0.00049 0.00049 -1.08327 D44 3.10614 0.00001 0.00016 0.00165 0.00181 3.10795 D45 -1.08474 0.00000 0.00017 0.00190 0.00207 -1.08267 D46 1.00801 0.00000 0.00014 0.00179 0.00193 1.00994 D47 1.00022 0.00000 0.00014 0.00156 0.00170 1.00192 D48 3.09253 0.00000 0.00016 0.00181 0.00197 3.09450 D49 -1.09790 -0.00001 0.00013 0.00169 0.00182 -1.09608 D50 -1.10054 0.00000 0.00014 0.00148 0.00163 -1.09891 D51 0.99177 -0.00001 0.00016 0.00173 0.00189 0.99366 D52 3.08452 -0.00001 0.00013 0.00162 0.00175 3.08627 D53 1.17613 0.00000 0.00036 0.01096 0.01132 1.18746 D54 -1.95697 0.00001 0.00035 0.01182 0.01217 -1.94479 D55 -2.99863 0.00001 0.00037 0.01053 0.01090 -2.98773 D56 0.15145 0.00002 0.00037 0.01138 0.01175 0.16320 D57 -0.90124 -0.00001 0.00038 0.01003 0.01040 -0.89083 D58 2.24885 0.00000 0.00038 0.01088 0.01125 2.26010 D59 -3.13219 0.00000 0.00001 0.00088 0.00089 -3.13130 D60 0.01263 0.00000 0.00002 0.00099 0.00101 0.01364 D61 0.00133 0.00000 0.00001 0.00007 0.00008 0.00140 D62 -3.13704 0.00000 0.00002 0.00018 0.00020 -3.13684 D63 3.13390 0.00000 -0.00001 -0.00098 -0.00099 3.13291 D64 -0.01071 0.00000 -0.00001 -0.00111 -0.00112 -0.01183 D65 0.00053 0.00000 -0.00001 -0.00015 -0.00016 0.00037 D66 3.13911 0.00000 -0.00001 -0.00028 -0.00030 3.13881 D67 -0.00183 0.00000 0.00000 0.00004 0.00004 -0.00179 D68 -3.14123 0.00000 0.00000 0.00010 0.00010 -3.14113 D69 3.13658 0.00000 -0.00002 -0.00006 -0.00008 3.13650 D70 -0.00282 0.00000 -0.00001 0.00000 -0.00001 -0.00284 D71 0.00044 0.00000 0.00000 -0.00008 -0.00008 0.00036 D72 -3.14011 0.00000 0.00000 0.00006 0.00006 -3.14005 D73 3.13985 0.00000 -0.00001 -0.00014 -0.00015 3.13970 D74 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D75 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D76 -3.13976 0.00000 0.00001 0.00017 0.00017 -3.13959 D77 -3.14126 0.00000 0.00000 -0.00014 -0.00014 -3.14140 D78 0.00079 0.00000 0.00000 0.00003 0.00003 0.00082 D79 -0.00188 0.00000 0.00001 0.00012 0.00012 -0.00176 D80 -3.14049 0.00000 0.00001 0.00025 0.00026 -3.14023 D81 3.13926 0.00000 0.00000 -0.00005 -0.00005 3.13921 D82 0.00065 0.00000 0.00001 0.00008 0.00009 0.00073 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.043700 0.001800 NO RMS Displacement 0.013600 0.001200 NO Predicted change in Energy=-1.181219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062218 0.485685 -0.099991 2 6 0 0.181510 0.035777 1.154855 3 6 0 1.394122 0.167520 2.036610 4 1 0 2.204428 0.619444 1.443849 5 6 0 1.872279 -1.208239 2.550247 6 1 0 2.126973 -1.871799 1.714632 7 1 0 2.756058 -1.112302 3.190389 8 1 0 1.091022 -1.708980 3.136238 9 14 0 1.058306 1.408474 3.470698 10 6 0 -0.384409 0.798196 4.535962 11 1 0 -0.579739 1.482302 5.370207 12 1 0 -1.301563 0.740385 3.938024 13 1 0 -0.203670 -0.197291 4.957817 14 6 0 0.634927 3.102738 2.740127 15 1 0 0.404603 3.824481 3.532557 16 1 0 1.466670 3.511759 2.154092 17 1 0 -0.234021 3.036266 2.076027 18 6 0 2.623141 1.565268 4.529897 19 6 0 3.781456 2.175270 4.009828 20 6 0 4.948621 2.291590 4.765123 21 6 0 4.986597 1.798623 6.071220 22 6 0 3.852946 1.191225 6.611845 23 6 0 2.689281 1.077207 5.847656 24 1 0 1.818166 0.600883 6.291697 25 1 0 3.873424 0.806410 7.628588 26 1 0 5.893925 1.888838 6.663136 27 1 0 5.827274 2.767923 4.336946 28 1 0 3.776559 2.572067 2.995910 29 6 0 -1.164157 0.346136 -0.957212 30 1 0 -1.552191 1.326302 -1.267583 31 1 0 -0.946697 -0.209370 -1.879952 32 1 0 -1.965953 -0.180476 -0.427856 33 1 0 0.912005 0.996896 -0.557421 34 1 0 -0.670237 -0.488581 1.597248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338390 0.000000 3 C 2.537767 1.505083 0.000000 4 H 2.643936 2.125178 1.100998 0.000000 5 C 3.628975 2.520594 1.544399 2.162144 0.000000 6 H 3.621297 2.781550 2.190790 2.507113 1.097011 7 H 4.542789 3.477036 2.196365 2.520643 1.095469 8 H 4.043287 2.792358 2.195974 3.086327 1.097493 9 Si 3.820150 2.831288 1.925966 2.458511 2.890842 10 C 4.667890 3.511898 3.131722 4.036730 3.614068 11 H 5.597180 4.521186 4.091167 4.890030 4.604734 12 H 4.269700 3.231409 3.348173 4.304359 3.974460 13 H 5.110633 3.829517 3.349549 4.337506 3.335862 14 C 3.904258 3.482086 3.112365 3.210983 4.489055 15 H 4.945725 4.478562 4.073128 4.227805 5.333599 16 H 4.026227 3.838302 3.347089 3.068260 4.753929 17 H 3.365751 3.166095 3.298804 3.490946 4.762059 18 C 5.399971 4.437545 3.111377 3.254780 3.489291 19 C 5.794656 5.068324 3.691072 3.389964 4.150116 20 C 7.127942 6.391249 4.958923 4.621420 5.159298 21 C 8.003572 7.096980 5.643089 5.526616 5.580094 22 C 7.740552 6.677817 5.294012 5.454606 5.116351 23 C 6.528848 5.421796 4.126625 4.454003 4.094345 24 H 6.629502 5.420806 4.298067 4.863247 4.156237 25 H 8.623172 7.492218 6.150231 6.408705 5.818328 26 H 9.039774 8.149029 6.679514 6.516494 6.533099 27 H 7.624362 7.033135 5.630851 5.109891 5.885928 28 H 5.266301 4.769343 3.518254 2.948428 4.256244 29 C 1.502764 2.523484 3.942039 4.145740 4.892678 30 H 2.162458 3.246441 4.576159 4.686544 5.720727 31 H 2.160850 3.246999 4.578311 4.654479 5.345187 32 H 2.159802 2.676442 4.181483 4.640607 4.965624 33 H 1.092115 2.095057 2.765737 2.412034 3.929675 34 H 2.089570 1.093680 2.210223 3.084632 2.809004 6 7 8 9 10 6 H 0.000000 7 H 1.774949 0.000000 8 H 1.766542 1.769549 0.000000 9 Si 3.871176 3.052089 3.135514 0.000000 10 C 4.625561 3.914473 3.228320 1.894374 0.000000 11 H 5.651505 4.755115 4.238672 2.509338 1.096412 12 H 4.849932 4.522798 3.516633 2.496741 1.096378 13 H 4.330604 3.566657 2.698070 2.526378 1.096185 14 C 5.293756 4.740094 4.849490 1.893017 3.094347 15 H 6.222461 5.478891 5.589940 2.503646 3.284473 16 H 5.441675 4.911046 5.325583 2.514760 4.057489 17 H 5.458388 5.233831 5.039558 2.502982 3.329092 18 C 4.470496 2.996887 3.874322 1.896100 3.103835 19 C 4.938016 3.539922 4.805100 2.879963 4.419002 20 C 5.882261 4.344375 5.791277 4.194041 5.542918 21 C 6.374113 4.663472 6.007737 4.727199 5.674996 22 C 6.028582 4.267992 5.302759 4.209990 4.734864 23 C 5.108299 3.443759 4.203458 2.901680 3.353499 24 H 5.211434 3.665073 3.977578 3.031111 2.823628 25 H 6.722930 4.962618 5.852363 5.057216 5.262466 26 H 7.267738 5.559948 6.960688 5.814260 6.718024 27 H 6.488127 5.079676 6.626949 5.034039 6.519543 28 H 4.910270 3.828031 5.055607 2.994707 4.778287 29 C 4.784299 5.890478 5.105455 5.066980 5.566626 30 H 5.714691 6.661930 5.966000 5.410429 5.943378 31 H 5.013197 6.343030 5.618121 5.938594 6.518842 32 H 4.919641 6.021411 4.938035 5.183592 5.300809 33 H 3.855876 4.679244 4.582240 4.051733 5.259536 34 H 3.122732 3.829703 2.638162 3.177498 3.220797 11 12 13 14 15 11 H 0.000000 12 H 1.767094 0.000000 13 H 1.769894 1.767649 0.000000 14 C 3.319420 3.281107 4.063445 0.000000 15 H 3.135553 3.547824 4.309990 1.096316 0.000000 16 H 4.318551 4.304188 4.940441 1.096600 1.768034 17 H 3.658681 3.142888 4.331457 1.095681 1.774994 18 C 3.312317 4.053893 3.358659 3.085463 3.319735 19 C 4.620699 5.282152 4.733810 3.517525 3.788248 20 C 5.619950 6.492698 5.725186 4.833893 4.951472 21 C 5.619215 6.723939 5.671174 5.633287 5.616368 22 C 4.612492 5.824220 4.595641 5.385140 5.320444 23 C 3.328445 4.437001 3.284101 4.240269 4.257576 24 H 2.715878 3.910492 2.550321 4.502553 4.472427 25 H 5.038628 6.356502 4.976257 6.297463 6.157836 26 H 6.614020 7.779475 6.666386 6.672376 6.609077 27 H 6.615910 7.422289 6.749093 5.442647 5.582896 28 H 5.079587 5.479960 5.230740 3.196386 3.636842 29 C 6.455126 4.913008 6.017094 4.950341 5.892192 30 H 6.710459 5.244469 6.549462 4.899076 5.754240 31 H 7.453940 5.905659 6.878032 5.900569 6.884273 32 H 6.189020 4.511132 5.666693 5.251685 6.110981 33 H 6.131696 5.017440 5.752274 3.922392 4.998061 34 H 4.257674 2.718117 3.405284 3.988383 4.848011 16 17 18 19 20 16 H 0.000000 17 H 1.767636 0.000000 18 C 3.281874 4.043350 0.000000 19 C 3.253951 4.539268 1.408640 0.000000 20 C 4.519986 5.886047 2.447597 1.395089 0.000000 21 C 5.537925 6.689408 2.831264 2.417347 1.396548 22 C 5.563340 6.378175 2.446802 2.782796 2.412818 23 C 4.589579 5.158370 1.406793 2.403373 2.784101 24 H 5.071146 5.283411 2.163785 3.397077 3.871519 25 H 6.563649 7.257706 3.426509 3.870099 3.400183 26 H 6.524257 7.740147 3.918346 3.403617 2.158301 27 H 4.932851 6.474802 3.427839 2.154905 1.087318 28 H 2.631970 4.140823 2.167286 1.088807 2.140679 29 C 5.159713 4.159627 6.777778 7.244053 8.596276 30 H 5.059407 3.980110 7.148515 7.551132 8.921091 31 H 5.995386 5.166414 7.548459 7.920318 9.228574 32 H 5.664094 4.429046 6.977587 7.633826 8.993857 33 H 3.739585 3.522421 5.397391 5.521057 6.804408 34 H 4.569373 3.583861 4.864675 5.721382 7.023983 21 22 23 24 25 21 C 0.000000 22 C 1.395126 0.000000 23 C 2.418282 1.396818 0.000000 24 H 3.394429 2.142738 1.087611 0.000000 25 H 2.156163 1.087322 2.155748 2.460407 0.000000 26 H 1.087082 2.157520 3.404922 4.290525 2.487202 27 H 2.157309 3.399870 3.871404 4.958837 4.301159 28 H 3.394103 3.871375 3.398416 4.310810 4.958693 29 C 9.452003 9.120095 7.854278 7.842566 9.965192 30 H 9.840572 9.556105 8.287264 8.308325 10.433094 31 H 10.122111 9.854382 8.636639 8.664688 10.708768 32 H 9.720740 9.235721 7.914229 7.751289 9.998929 33 H 7.822017 7.751469 6.647568 6.920142 8.707298 34 H 7.566208 6.958959 5.639505 5.423738 7.661523 26 27 28 29 30 26 H 0.000000 27 H 2.487647 0.000000 28 H 4.289357 2.458083 0.000000 29 C 10.500769 9.097982 6.707654 0.000000 30 H 10.892997 9.377927 6.937210 1.098920 0.000000 31 H 11.143649 9.664408 7.336182 1.098783 1.760655 32 H 10.786191 9.598479 7.230153 1.095634 1.773900 33 H 8.817683 7.158997 4.828354 2.212187 2.585555 34 H 8.625750 7.767137 5.576542 2.732394 3.504126 31 32 33 34 31 H 0.000000 32 H 1.774345 0.000000 33 H 2.580491 3.112175 0.000000 34 H 3.499329 2.423810 3.058223 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2169125 0.2968932 0.2929587 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.4041439378 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001132 -0.000294 0.000489 Rot= 1.000000 -0.000096 -0.000186 -0.000263 Ang= -0.04 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943911438 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153038 0.000411270 0.000159453 2 6 0.000280173 -0.000714916 -0.000264844 3 6 -0.000263369 0.000743205 0.000239075 4 1 0.000156471 -0.000430471 -0.000135914 5 6 0.000008164 0.000000595 -0.000008347 6 1 0.000006485 0.000003227 -0.000001586 7 1 0.000002631 0.000005839 0.000003554 8 1 0.000004358 -0.000004228 -0.000001591 9 14 0.000000310 -0.000012038 -0.000001457 10 6 -0.000020632 0.000014491 -0.000001864 11 1 0.000003618 -0.000012139 0.000000963 12 1 0.000004959 -0.000012515 -0.000001534 13 1 0.000000910 -0.000009379 -0.000001829 14 6 -0.000023789 0.000001837 0.000016926 15 1 0.000002453 -0.000003501 0.000001335 16 1 -0.000003162 0.000007167 -0.000001554 17 1 -0.000000032 -0.000006652 -0.000009086 18 6 0.000001357 -0.000001261 -0.000006510 19 6 0.000004961 0.000007880 0.000000520 20 6 -0.000006223 0.000008948 -0.000002529 21 6 0.000000181 0.000006653 0.000001989 22 6 -0.000009185 -0.000005067 0.000000970 23 6 0.000000882 -0.000001875 0.000006257 24 1 0.000001292 -0.000006906 -0.000002151 25 1 0.000002429 0.000000168 0.000001675 26 1 -0.000005008 0.000001808 0.000004192 27 1 -0.000002028 0.000006181 0.000008109 28 1 -0.000011188 -0.000000351 0.000007254 29 6 -0.000012393 0.000012100 0.000003604 30 1 0.000007049 -0.000004558 -0.000002271 31 1 0.000004005 -0.000003277 -0.000006914 32 1 0.000008482 -0.000007388 -0.000005483 33 1 0.000004079 0.000006130 -0.000000076 34 1 0.000004799 -0.000000979 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743205 RMS 0.000132436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371192 RMS 0.000044831 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 72 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-06 DEPred=-1.18D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 7.8780D-01 1.2790D-01 Trust test= 1.14D+00 RLast= 4.26D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00040 0.00079 0.00134 0.00193 0.00251 Eigenvalues --- 0.00307 0.01173 0.01286 0.01992 0.02024 Eigenvalues --- 0.02063 0.02141 0.02187 0.02393 0.02433 Eigenvalues --- 0.02518 0.02641 0.02713 0.02748 0.03042 Eigenvalues --- 0.03212 0.03528 0.03628 0.03929 0.04281 Eigenvalues --- 0.04706 0.04831 0.05027 0.05273 0.05391 Eigenvalues --- 0.06964 0.07090 0.08335 0.08473 0.11284 Eigenvalues --- 0.11540 0.11623 0.12088 0.12235 0.12696 Eigenvalues --- 0.13179 0.13250 0.13369 0.13702 0.14117 Eigenvalues --- 0.14318 0.14571 0.14897 0.15020 0.15769 Eigenvalues --- 0.15923 0.16021 0.16033 0.16401 0.16630 Eigenvalues --- 0.16690 0.17007 0.17827 0.18671 0.18994 Eigenvalues --- 0.19569 0.19777 0.21463 0.21769 0.22284 Eigenvalues --- 0.27833 0.30587 0.31667 0.32557 0.33421 Eigenvalues --- 0.33666 0.33711 0.33819 0.33860 0.33936 Eigenvalues --- 0.33991 0.34051 0.34099 0.34188 0.34340 Eigenvalues --- 0.34546 0.34655 0.35082 0.35137 0.35149 Eigenvalues --- 0.35283 0.35350 0.35662 0.36539 0.41442 Eigenvalues --- 0.41946 0.46422 0.47120 0.50839 0.67081 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.98455701D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15343 -0.15343 Iteration 1 RMS(Cart)= 0.00563470 RMS(Int)= 0.00001068 Iteration 2 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52919 0.00000 0.00000 0.00001 0.00001 2.52920 R2 2.83981 0.00001 0.00000 0.00002 0.00002 2.83983 R3 2.06380 0.00000 -0.00001 0.00001 0.00000 2.06380 R4 2.84419 -0.00001 0.00006 -0.00007 -0.00001 2.84419 R5 2.06676 0.00000 0.00000 0.00000 0.00000 2.06675 R6 2.08059 0.00001 0.00000 0.00001 0.00001 2.08059 R7 2.91849 0.00000 0.00003 0.00001 0.00004 2.91853 R8 3.63955 -0.00001 -0.00007 0.00004 -0.00003 3.63952 R9 2.07305 0.00000 -0.00001 0.00000 0.00000 2.07305 R10 2.07014 0.00000 0.00001 0.00000 0.00001 2.07015 R11 2.07396 0.00000 -0.00002 0.00001 -0.00001 2.07395 R12 3.57985 0.00001 0.00000 0.00005 0.00005 3.57990 R13 3.57728 0.00001 -0.00001 0.00001 0.00000 3.57728 R14 3.58311 0.00000 0.00000 0.00001 0.00001 3.58312 R15 2.07192 0.00000 0.00000 -0.00001 -0.00001 2.07191 R16 2.07185 0.00000 0.00001 0.00000 0.00001 2.07186 R17 2.07149 0.00000 -0.00001 0.00001 0.00000 2.07149 R18 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 R19 2.07227 0.00001 0.00000 0.00001 0.00002 2.07229 R20 2.07054 0.00000 0.00000 0.00001 0.00001 2.07055 R21 2.66194 0.00000 0.00000 -0.00002 -0.00002 2.66193 R22 2.65845 0.00000 0.00000 0.00004 0.00003 2.65849 R23 2.63634 0.00000 0.00000 0.00002 0.00001 2.63635 R24 2.05755 -0.00001 0.00000 -0.00003 -0.00003 2.05752 R25 2.63909 0.00000 -0.00001 0.00000 -0.00001 2.63908 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63641 0.00000 0.00001 0.00002 0.00003 2.63643 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63960 0.00000 0.00000 -0.00003 -0.00002 2.63958 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05529 0.00000 0.00000 0.00000 0.00000 2.05529 R32 2.07666 -0.00001 0.00000 -0.00001 -0.00001 2.07664 R33 2.07640 0.00001 0.00000 0.00002 0.00002 2.07641 R34 2.07045 0.00000 0.00001 -0.00001 0.00000 2.07045 A1 2.18505 0.00000 0.00000 -0.00003 -0.00003 2.18502 A2 2.07225 0.00000 -0.00001 0.00001 0.00000 2.07225 A3 2.02589 0.00000 0.00001 0.00002 0.00003 2.02592 A4 2.20392 0.00000 -0.00007 0.00002 -0.00005 2.20387 A5 2.06122 0.00000 -0.00001 0.00000 -0.00001 2.06121 A6 2.01800 0.00000 0.00008 -0.00001 0.00007 2.01807 A7 1.88964 0.00001 -0.00004 0.00016 0.00012 1.88977 A8 1.94584 -0.00003 -0.00003 0.00006 0.00004 1.94587 A9 1.93066 0.00003 0.00030 -0.00014 0.00016 1.93082 A10 1.89319 -0.00013 -0.00015 0.00007 -0.00008 1.89311 A11 1.83873 0.00013 0.00003 -0.00011 -0.00008 1.83865 A12 1.96093 0.00000 -0.00012 -0.00005 -0.00016 1.96077 A13 1.93626 0.00000 -0.00004 0.00004 0.00000 1.93625 A14 1.94562 0.00000 0.00001 0.00000 0.00000 1.94562 A15 1.94295 0.00000 0.00000 -0.00002 -0.00002 1.94293 A16 1.88681 0.00000 -0.00001 0.00000 -0.00001 1.88680 A17 1.87130 0.00000 0.00002 -0.00002 0.00000 1.87130 A18 1.87784 0.00000 0.00003 0.00000 0.00003 1.87787 A19 1.92190 0.00001 -0.00002 -0.00001 -0.00003 1.92187 A20 1.90531 0.00000 0.00016 0.00001 0.00017 1.90548 A21 1.90216 -0.00001 -0.00011 -0.00004 -0.00015 1.90201 A22 1.91242 -0.00001 -0.00010 -0.00013 -0.00023 1.91219 A23 1.91881 0.00001 0.00004 0.00002 0.00007 1.91888 A24 1.90303 0.00000 0.00003 0.00014 0.00017 1.90320 A25 1.94179 0.00000 -0.00003 -0.00005 -0.00008 1.94171 A26 1.92558 0.00000 0.00002 -0.00002 0.00000 1.92558 A27 1.96427 0.00000 0.00005 0.00010 0.00014 1.96441 A28 1.87427 0.00000 -0.00001 0.00012 0.00010 1.87438 A29 1.87883 0.00000 0.00000 -0.00003 -0.00003 1.87880 A30 1.87541 0.00000 -0.00002 -0.00012 -0.00014 1.87527 A31 1.93612 0.00000 -0.00003 0.00009 0.00006 1.93617 A32 1.95028 0.00001 0.00009 0.00023 0.00031 1.95059 A33 1.93584 0.00000 -0.00005 -0.00019 -0.00025 1.93559 A34 1.87557 0.00000 0.00001 -0.00001 -0.00001 1.87556 A35 1.88749 0.00001 0.00003 0.00004 0.00007 1.88756 A36 1.87574 0.00000 -0.00003 -0.00016 -0.00019 1.87554 A37 2.10389 -0.00001 -0.00003 0.00010 0.00007 2.10396 A38 2.13338 0.00001 0.00003 -0.00012 -0.00010 2.13329 A39 2.04588 0.00000 0.00000 0.00002 0.00002 2.04590 A40 2.12254 0.00000 0.00001 -0.00001 0.00000 2.12254 A41 2.09200 -0.00001 -0.00001 -0.00004 -0.00005 2.09194 A42 2.06864 0.00001 0.00000 0.00006 0.00005 2.06869 A43 2.09399 0.00000 -0.00001 -0.00001 -0.00002 2.09397 A44 2.09370 0.00001 0.00002 0.00003 0.00005 2.09375 A45 2.09549 0.00000 -0.00001 -0.00002 -0.00003 2.09547 A46 2.08748 0.00000 0.00000 0.00002 0.00002 2.08750 A47 2.09744 0.00000 0.00001 0.00003 0.00003 2.09748 A48 2.09826 0.00000 -0.00001 -0.00005 -0.00006 2.09821 A49 2.09495 0.00000 0.00001 -0.00001 0.00000 2.09495 A50 2.09571 0.00000 -0.00003 -0.00004 -0.00007 2.09564 A51 2.09253 0.00000 0.00002 0.00005 0.00007 2.09260 A52 2.12153 0.00000 -0.00002 0.00000 -0.00002 2.12151 A53 2.09061 0.00000 0.00001 -0.00001 0.00000 2.09061 A54 2.07104 0.00000 0.00001 0.00001 0.00002 2.07106 A55 1.94598 0.00000 -0.00001 0.00003 0.00002 1.94600 A56 1.94386 0.00000 0.00002 -0.00001 0.00001 1.94388 A57 1.94577 0.00000 0.00000 -0.00002 -0.00002 1.94575 A58 1.85838 0.00000 0.00001 -0.00001 0.00000 1.85838 A59 1.88258 0.00001 0.00000 0.00004 0.00004 1.88262 A60 1.88344 0.00000 -0.00002 -0.00003 -0.00005 1.88339 D1 -3.13635 0.00009 -0.00007 0.00012 0.00005 -3.13630 D2 0.01527 -0.00010 -0.00022 -0.00003 -0.00025 0.01502 D3 0.00658 0.00009 -0.00001 0.00019 0.00018 0.00676 D4 -3.12498 -0.00010 -0.00016 0.00004 -0.00012 -3.12509 D5 2.10159 0.00000 0.00016 0.00017 0.00033 2.10192 D6 -2.10843 0.00000 0.00018 0.00018 0.00036 -2.10808 D7 -0.00360 0.00000 0.00017 0.00011 0.00029 -0.00332 D8 -1.04132 0.00000 0.00011 0.00010 0.00021 -1.04111 D9 1.03184 0.00000 0.00013 0.00010 0.00023 1.03207 D10 3.13668 0.00000 0.00011 0.00004 0.00016 3.13683 D11 -0.08727 -0.00037 0.00000 0.00000 0.00000 -0.08727 D12 -2.16848 -0.00020 0.00023 -0.00023 0.00000 -2.16848 D13 1.91925 -0.00019 0.00018 -0.00011 0.00006 1.91932 D14 3.04451 -0.00018 0.00015 0.00015 0.00029 3.04480 D15 0.96329 -0.00001 0.00037 -0.00008 0.00029 0.96358 D16 -1.23215 0.00000 0.00032 0.00003 0.00035 -1.23180 D17 1.03582 -0.00004 0.00016 0.00056 0.00072 1.03653 D18 3.13962 -0.00003 0.00011 0.00059 0.00070 3.14033 D19 -1.04659 -0.00004 0.00016 0.00057 0.00073 -1.04586 D20 -1.04329 0.00006 0.00032 0.00028 0.00059 -1.04269 D21 1.06052 0.00006 0.00027 0.00031 0.00058 1.06110 D22 -3.12569 0.00006 0.00032 0.00029 0.00061 -3.12508 D23 -3.06874 -0.00002 0.00044 0.00039 0.00083 -3.06791 D24 -0.96494 -0.00002 0.00040 0.00042 0.00082 -0.96412 D25 1.13203 -0.00002 0.00044 0.00040 0.00085 1.13288 D26 1.05502 -0.00004 0.00156 -0.00037 0.00119 1.05621 D27 -1.04520 -0.00003 0.00159 -0.00021 0.00138 -1.04382 D28 -3.12207 -0.00004 0.00153 -0.00037 0.00116 -3.12090 D29 3.09326 0.00005 0.00168 -0.00031 0.00137 3.09464 D30 0.99305 0.00006 0.00171 -0.00015 0.00156 0.99461 D31 -1.08382 0.00006 0.00165 -0.00031 0.00134 -1.08248 D32 -1.13193 -0.00002 0.00145 -0.00031 0.00114 -1.13079 D33 3.05104 -0.00002 0.00149 -0.00015 0.00134 3.05237 D34 0.97417 -0.00002 0.00142 -0.00031 0.00111 0.97528 D35 3.12310 0.00000 -0.00004 -0.00135 -0.00139 3.12171 D36 -1.08171 0.00000 -0.00007 -0.00125 -0.00132 -1.08302 D37 1.01279 0.00000 -0.00005 -0.00135 -0.00140 1.01140 D38 -1.06416 0.00000 0.00008 -0.00142 -0.00134 -1.06550 D39 1.01421 0.00000 0.00005 -0.00132 -0.00126 1.01295 D40 3.10872 0.00000 0.00007 -0.00142 -0.00135 3.10737 D41 1.02704 0.00000 0.00008 -0.00131 -0.00123 1.02581 D42 3.10541 0.00001 0.00006 -0.00121 -0.00115 3.10426 D43 -1.08327 0.00000 0.00008 -0.00131 -0.00123 -1.08450 D44 3.10795 0.00001 0.00028 -0.00032 -0.00004 3.10791 D45 -1.08267 0.00000 0.00032 -0.00012 0.00020 -1.08246 D46 1.00994 0.00000 0.00030 -0.00030 0.00000 1.00994 D47 1.00192 0.00000 0.00026 -0.00023 0.00003 1.00195 D48 3.09450 0.00000 0.00030 -0.00003 0.00027 3.09477 D49 -1.09608 0.00000 0.00028 -0.00022 0.00006 -1.09602 D50 -1.09891 0.00000 0.00025 -0.00027 -0.00002 -1.09893 D51 0.99366 0.00000 0.00029 -0.00007 0.00022 0.99388 D52 3.08627 -0.00001 0.00027 -0.00025 0.00002 3.08628 D53 1.18746 0.00000 0.00174 0.00645 0.00819 1.19564 D54 -1.94479 0.00000 0.00187 0.00700 0.00887 -1.93592 D55 -2.98773 0.00001 0.00167 0.00643 0.00810 -2.97963 D56 0.16320 0.00001 0.00180 0.00698 0.00878 0.17199 D57 -0.89083 0.00000 0.00160 0.00637 0.00797 -0.88286 D58 2.26010 0.00000 0.00173 0.00692 0.00865 2.26876 D59 -3.13130 0.00000 0.00014 0.00055 0.00069 -3.13062 D60 0.01364 0.00000 0.00015 0.00059 0.00075 0.01439 D61 0.00140 0.00000 0.00001 0.00002 0.00003 0.00144 D62 -3.13684 0.00000 0.00003 0.00007 0.00010 -3.13674 D63 3.13291 0.00000 -0.00015 -0.00059 -0.00074 3.13218 D64 -0.01183 0.00000 -0.00017 -0.00059 -0.00076 -0.01259 D65 0.00037 0.00000 -0.00002 -0.00005 -0.00007 0.00030 D66 3.13881 0.00000 -0.00005 -0.00005 -0.00010 3.13871 D67 -0.00179 0.00000 0.00001 0.00001 0.00002 -0.00177 D68 -3.14113 0.00000 0.00002 0.00003 0.00005 -3.14108 D69 3.13650 0.00000 -0.00001 -0.00003 -0.00005 3.13646 D70 -0.00284 0.00000 0.00000 -0.00001 -0.00001 -0.00285 D71 0.00036 0.00000 -0.00001 -0.00002 -0.00003 0.00033 D72 -3.14005 0.00000 0.00001 -0.00001 0.00000 -3.14005 D73 3.13970 0.00000 -0.00002 -0.00004 -0.00006 3.13964 D74 -0.00071 0.00000 0.00000 -0.00003 -0.00003 -0.00074 D75 0.00138 0.00000 0.00000 -0.00001 -0.00001 0.00137 D76 -3.13959 0.00000 0.00003 0.00004 0.00006 -3.13953 D77 -3.14140 0.00000 -0.00002 -0.00001 -0.00004 -3.14143 D78 0.00082 0.00000 0.00000 0.00003 0.00004 0.00085 D79 -0.00176 0.00000 0.00002 0.00004 0.00006 -0.00170 D80 -3.14023 0.00000 0.00004 0.00005 0.00008 -3.14015 D81 3.13921 0.00000 -0.00001 0.00000 -0.00001 3.13920 D82 0.00073 0.00000 0.00001 0.00000 0.00001 0.00075 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.026686 0.001800 NO RMS Displacement 0.005635 0.001200 NO Predicted change in Energy=-1.092267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063647 0.483928 -0.099981 2 6 0 0.181050 0.035331 1.155516 3 6 0 1.393084 0.166227 2.038185 4 1 0 2.204714 0.616147 1.445702 5 6 0 1.868655 -1.209655 2.553949 6 1 0 2.123746 -1.874394 1.719394 7 1 0 2.751598 -1.114234 3.195333 8 1 0 1.085835 -1.708761 3.139240 9 14 0 1.058211 1.409310 3.470628 10 6 0 -0.384975 0.801468 4.536694 11 1 0 -0.578831 1.486119 5.370832 12 1 0 -1.302466 0.744831 3.939152 13 1 0 -0.205701 -0.194189 4.958776 14 6 0 0.635730 3.102960 2.738126 15 1 0 0.405933 3.825811 3.529692 16 1 0 1.467362 3.510977 2.151220 17 1 0 -0.233393 3.035960 2.074301 18 6 0 2.623298 1.566097 4.529470 19 6 0 3.778970 2.183224 4.011961 20 6 0 4.946509 2.298966 4.766778 21 6 0 4.987499 1.798179 6.069800 22 6 0 3.856479 1.183617 6.607875 23 6 0 2.692425 1.070288 5.844200 24 1 0 1.823366 0.588365 6.286226 25 1 0 3.879380 0.792763 7.622261 26 1 0 5.895093 1.887885 6.661384 27 1 0 5.823090 2.780944 4.340683 28 1 0 3.771597 2.586189 3.000510 29 6 0 -1.162199 0.345346 -0.958131 30 1 0 -1.548168 1.325743 -1.270318 31 1 0 -0.944924 -0.211948 -1.879845 32 1 0 -1.965417 -0.179061 -0.428736 33 1 0 0.914734 0.993080 -0.557286 34 1 0 -0.672056 -0.486883 1.597825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338392 0.000000 3 C 2.537733 1.505080 0.000000 4 H 2.644009 2.125269 1.101003 0.000000 5 C 3.628997 2.520638 1.544419 2.162105 0.000000 6 H 3.621577 2.781919 2.190805 2.506842 1.097010 7 H 4.542939 3.477078 2.196390 2.520814 1.095475 8 H 4.042933 2.792070 2.195974 3.086285 1.097488 9 Si 3.820306 2.831427 1.925952 2.458434 2.890691 10 C 4.669137 3.512793 3.131704 4.036714 3.613134 11 H 5.598835 4.522289 4.091100 4.889950 4.603500 12 H 4.271876 3.233085 3.348798 4.305132 3.974269 13 H 5.111107 3.829758 3.349010 4.336869 3.334264 14 C 3.904031 3.481629 3.112540 3.211901 4.489173 15 H 4.945691 4.478283 4.073281 4.228542 5.333624 16 H 4.025090 3.837466 3.347484 3.069444 4.754744 17 H 3.365799 3.165392 3.298804 3.492134 4.761714 18 C 5.399511 4.437498 3.111200 3.253804 3.489551 19 C 5.796490 5.071267 3.695473 3.394068 4.157731 20 C 7.128958 6.393345 4.961918 4.623729 5.165290 21 C 8.002360 7.096462 5.642429 5.524796 5.579915 22 C 7.737601 6.674996 5.290129 5.449622 5.110138 23 C 6.525916 5.418662 4.122058 4.448695 4.086868 24 H 6.625040 5.415463 4.290594 4.855601 4.143044 25 H 8.619061 7.488000 6.144601 6.401998 5.808655 26 H 9.038413 8.148425 6.678784 6.514564 6.532838 27 H 7.626727 7.036782 5.635885 5.114676 5.895325 28 H 5.270810 4.775239 3.526983 2.958651 4.269547 29 C 1.502773 2.523476 3.942013 4.145823 4.892731 30 H 2.162473 3.246541 4.576203 4.686620 5.720834 31 H 2.160874 3.246903 4.578238 4.654592 5.345109 32 H 2.159799 2.676404 4.181441 4.640675 4.965747 33 H 1.092114 2.095058 2.765678 2.412071 3.929605 34 H 2.089564 1.093679 2.210265 3.084740 2.809232 6 7 8 9 10 6 H 0.000000 7 H 1.774946 0.000000 8 H 1.766538 1.769570 0.000000 9 Si 3.871033 3.051494 3.135753 0.000000 10 C 4.625051 3.912448 3.227601 1.894401 0.000000 11 H 5.650660 4.752514 4.237732 2.509299 1.096409 12 H 4.850422 4.521596 3.516242 2.496767 1.096383 13 H 4.329319 3.563963 2.696796 2.526513 1.096187 14 C 5.293964 4.740323 4.849346 1.893014 3.094115 15 H 6.222571 5.478867 5.589831 2.503684 3.284240 16 H 5.442383 4.912434 5.326107 2.515005 4.057472 17 H 5.458355 5.233641 5.038536 2.502791 3.328560 18 C 4.470241 2.996758 3.875723 1.896107 3.103935 19 C 4.945694 3.549029 4.812709 2.880019 4.418487 20 C 5.888248 4.351667 5.797893 4.194085 5.542577 21 C 6.372981 4.663042 6.009142 4.727178 5.675149 22 C 6.020883 4.259850 5.298467 4.209936 4.735585 23 C 5.099859 3.433968 4.197744 2.901626 3.354434 24 H 5.197245 3.648846 3.965383 3.031007 2.825429 25 H 6.711170 4.950376 5.844570 5.057191 5.263604 26 H 7.266433 5.559477 6.962063 5.814239 6.718174 27 H 6.498344 5.091002 6.636453 5.034128 6.518958 28 H 4.924781 3.843368 5.067461 2.994748 4.777256 29 C 4.784749 5.890623 5.105043 5.067164 5.568233 30 H 5.715086 6.662095 5.965768 5.410801 5.945525 31 H 5.013481 6.343172 5.617442 5.938737 6.520163 32 H 4.920353 6.021515 4.937668 5.183656 5.302332 33 H 3.855826 4.679422 4.581869 4.051904 5.260664 34 H 3.123536 3.829753 2.638016 3.177541 3.221679 11 12 13 14 15 11 H 0.000000 12 H 1.767163 0.000000 13 H 1.769873 1.767566 0.000000 14 C 3.319710 3.280219 4.063310 0.000000 15 H 3.135876 3.546649 4.310079 1.096310 0.000000 16 H 4.318896 4.303512 4.940625 1.096608 1.768032 17 H 3.659023 3.141633 4.330685 1.095686 1.775039 18 C 3.311784 4.053958 3.359486 3.085658 3.320026 19 C 4.617674 5.281597 4.735627 3.514047 3.782599 20 C 5.617382 6.492302 5.726950 4.831630 4.947572 21 C 5.618715 6.724051 5.672145 5.633862 5.617311 22 C 4.614516 5.824890 4.595562 5.388141 5.325662 23 C 3.331382 4.437825 3.283598 4.243754 4.263555 24 H 2.722950 3.912042 2.547868 4.508068 4.482037 25 H 5.042353 6.357604 4.975552 6.301830 6.165496 26 H 6.613518 7.779587 6.667353 6.673025 6.610139 27 H 6.612290 7.421627 6.751281 5.438804 5.576294 28 H 5.074919 5.478847 5.232992 3.188974 3.625519 29 C 6.457357 4.915551 6.017955 4.949677 5.891793 30 H 6.713435 5.247514 6.550880 4.898524 5.754037 31 H 7.455855 5.907960 6.878482 5.900232 6.884141 32 H 6.191158 4.513483 5.667638 5.250395 6.109946 33 H 6.133222 5.019518 5.752559 3.922904 4.998663 34 H 4.258757 2.719623 3.405753 3.987175 4.847009 16 17 18 19 20 16 H 0.000000 17 H 1.767520 0.000000 18 C 3.282502 4.043394 0.000000 19 C 3.250971 4.536600 1.408631 0.000000 20 C 4.518249 5.884214 2.447595 1.395096 0.000000 21 C 5.538980 6.689830 2.831240 2.417334 1.396543 22 C 5.566530 6.380559 2.446793 2.782803 2.412842 23 C 4.593021 5.161048 1.406812 2.403395 2.784130 24 H 5.076088 5.287844 2.163802 3.397093 3.871549 25 H 6.568014 7.261316 3.426536 3.870108 3.400176 26 H 6.525397 7.740655 3.918322 3.403622 2.158316 27 H 4.929408 6.471670 3.427852 2.154938 1.087316 28 H 2.624123 4.135227 2.167232 1.088791 2.140705 29 C 5.157895 4.159054 6.777462 7.245327 8.596949 30 H 5.057232 3.979944 7.148177 7.550903 8.920455 31 H 5.994063 5.166281 7.548045 7.922462 9.229912 32 H 5.661848 4.427354 6.977513 7.635323 8.994926 33 H 3.739146 3.523749 5.396539 5.522527 6.804866 34 H 4.567959 3.581883 4.865042 5.724435 7.026485 21 22 23 24 25 21 C 0.000000 22 C 1.395140 0.000000 23 C 2.418281 1.396805 0.000000 24 H 3.394440 2.142739 1.087612 0.000000 25 H 2.156137 1.087323 2.155779 2.460480 0.000000 26 H 1.087081 2.157499 3.404898 4.290507 2.487102 27 H 2.157287 3.399879 3.871430 4.958864 4.301120 28 H 3.394100 3.871368 3.398402 4.310780 4.958687 29 C 9.450996 9.117800 7.852094 7.839220 9.961969 30 H 9.839485 9.554912 8.286390 8.307366 10.431697 31 H 10.120825 9.851014 8.633384 8.659599 10.703896 32 H 9.720261 9.233919 7.912401 7.748195 9.996232 33 H 7.820093 7.747884 6.644183 6.915422 8.702543 34 H 7.566414 6.956925 5.637040 5.418893 7.658126 26 27 28 29 30 26 H 0.000000 27 H 2.487648 0.000000 28 H 4.289389 2.458174 0.000000 29 C 10.499610 9.099661 6.710779 0.000000 30 H 10.891741 9.377440 6.937477 1.098913 0.000000 31 H 11.142160 9.667388 7.341186 1.098791 1.760658 32 H 10.785623 9.600512 7.233233 1.095637 1.773920 33 H 8.815545 7.160902 4.832967 2.212214 2.585530 34 H 8.625926 7.771029 5.581877 2.732354 3.504202 31 32 33 34 31 H 0.000000 32 H 1.774318 0.000000 33 H 2.580617 3.112187 0.000000 34 H 3.499176 2.423734 3.058218 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2161818 0.2968396 0.2930913 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.4041731985 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000150 0.000037 -0.000001 Rot= 1.000000 -0.000030 -0.000043 -0.000066 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943911565 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155499 0.000398974 0.000153499 2 6 0.000281405 -0.000693587 -0.000262085 3 6 -0.000257782 0.000724839 0.000233580 4 1 0.000147389 -0.000424688 -0.000133898 5 6 0.000006385 0.000009421 -0.000014925 6 1 0.000005633 0.000002074 -0.000000337 7 1 0.000003330 0.000003297 0.000002829 8 1 0.000004412 -0.000005109 -0.000000212 9 14 -0.000004671 -0.000004918 0.000005902 10 6 -0.000015893 0.000003375 -0.000000111 11 1 0.000001646 -0.000011532 0.000000183 12 1 0.000004391 -0.000008551 -0.000003068 13 1 0.000005247 -0.000008190 -0.000000853 14 6 -0.000008164 0.000002008 0.000001936 15 1 -0.000004333 -0.000003929 0.000002934 16 1 -0.000005558 0.000000664 0.000003836 17 1 -0.000001202 -0.000002759 0.000000651 18 6 -0.000007705 0.000000070 -0.000008853 19 6 0.000004930 0.000007230 -0.000002595 20 6 -0.000006673 0.000003540 0.000007131 21 6 -0.000002378 0.000005424 0.000003869 22 6 -0.000000371 -0.000003163 0.000002932 23 6 0.000003898 0.000000613 0.000006021 24 1 -0.000001994 -0.000006225 -0.000001035 25 1 -0.000003997 -0.000001787 0.000000179 26 1 -0.000002963 0.000004775 0.000001600 27 1 -0.000003725 0.000007247 0.000003799 28 1 -0.000007858 0.000002467 0.000004648 29 6 -0.000007289 0.000004697 0.000003142 30 1 0.000004372 -0.000001675 -0.000001860 31 1 0.000006408 0.000001146 -0.000004575 32 1 0.000007333 -0.000003640 -0.000004902 33 1 0.000003194 0.000005416 -0.000000488 34 1 0.000008079 -0.000007525 0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724839 RMS 0.000129279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365444 RMS 0.000044044 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 72 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-07 DEPred=-1.09D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.16D-02 DXMaxT set to 4.68D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00037 0.00078 0.00135 0.00194 0.00251 Eigenvalues --- 0.00307 0.01174 0.01293 0.01987 0.02022 Eigenvalues --- 0.02063 0.02140 0.02187 0.02393 0.02429 Eigenvalues --- 0.02518 0.02640 0.02721 0.02748 0.03053 Eigenvalues --- 0.03206 0.03517 0.03599 0.03921 0.04283 Eigenvalues --- 0.04711 0.04822 0.05025 0.05272 0.05392 Eigenvalues --- 0.06955 0.07087 0.08348 0.08403 0.11303 Eigenvalues --- 0.11415 0.11613 0.12112 0.12254 0.12694 Eigenvalues --- 0.13178 0.13236 0.13405 0.13731 0.14109 Eigenvalues --- 0.14331 0.14564 0.14907 0.14983 0.15798 Eigenvalues --- 0.15924 0.16022 0.16035 0.16405 0.16635 Eigenvalues --- 0.16747 0.17007 0.17810 0.18693 0.18990 Eigenvalues --- 0.19575 0.19787 0.21460 0.21814 0.22284 Eigenvalues --- 0.27792 0.30718 0.31678 0.32557 0.33423 Eigenvalues --- 0.33666 0.33725 0.33819 0.33846 0.33934 Eigenvalues --- 0.33983 0.34051 0.34090 0.34191 0.34340 Eigenvalues --- 0.34544 0.34654 0.35082 0.35137 0.35149 Eigenvalues --- 0.35282 0.35350 0.35661 0.36540 0.41448 Eigenvalues --- 0.41942 0.46424 0.47119 0.50840 0.67079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.39803573D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22928 -0.28943 0.06015 Iteration 1 RMS(Cart)= 0.00074935 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52920 0.00000 0.00000 0.00000 0.00000 2.52920 R2 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R3 2.06380 0.00000 0.00000 0.00000 0.00001 2.06380 R4 2.84419 -0.00002 -0.00003 -0.00002 -0.00005 2.84414 R5 2.06675 0.00000 0.00000 0.00000 0.00000 2.06676 R6 2.08059 0.00000 0.00000 0.00001 0.00001 2.08060 R7 2.91853 0.00000 0.00000 -0.00004 -0.00004 2.91849 R8 3.63952 0.00000 0.00002 0.00002 0.00004 3.63956 R9 2.07305 0.00000 0.00000 -0.00001 0.00000 2.07304 R10 2.07015 0.00000 0.00000 0.00001 0.00001 2.07016 R11 2.07395 0.00000 0.00000 0.00001 0.00002 2.07397 R12 3.57990 0.00000 0.00001 0.00000 0.00001 3.57991 R13 3.57728 0.00000 0.00000 0.00000 0.00001 3.57729 R14 3.58312 0.00000 0.00000 -0.00001 -0.00001 3.58311 R15 2.07191 0.00000 0.00000 -0.00001 -0.00001 2.07190 R16 2.07186 0.00000 0.00000 -0.00001 -0.00001 2.07185 R17 2.07149 0.00000 0.00000 0.00001 0.00001 2.07150 R18 2.07173 0.00000 0.00000 0.00000 -0.00001 2.07172 R19 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R20 2.07055 0.00000 0.00000 -0.00001 -0.00001 2.07054 R21 2.66193 0.00000 0.00000 0.00001 0.00000 2.66193 R22 2.65849 0.00001 0.00001 0.00001 0.00002 2.65850 R23 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R24 2.05752 0.00000 -0.00001 0.00000 -0.00001 2.05751 R25 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63643 0.00000 0.00000 0.00001 0.00001 2.63644 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63958 0.00000 -0.00001 0.00000 -0.00001 2.63957 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05529 0.00000 0.00000 0.00001 0.00001 2.05530 R32 2.07664 0.00000 0.00000 0.00000 -0.00001 2.07664 R33 2.07641 0.00000 0.00000 0.00000 0.00001 2.07642 R34 2.07045 0.00000 0.00000 -0.00001 -0.00001 2.07044 A1 2.18502 0.00000 -0.00001 0.00001 0.00001 2.18502 A2 2.07225 0.00000 0.00000 -0.00001 -0.00001 2.07224 A3 2.02592 0.00000 0.00000 0.00000 0.00000 2.02592 A4 2.20387 0.00000 0.00002 0.00001 0.00003 2.20390 A5 2.06121 0.00001 0.00000 0.00003 0.00003 2.06124 A6 2.01807 -0.00001 -0.00002 -0.00004 -0.00006 2.01801 A7 1.88977 0.00000 0.00004 0.00001 0.00006 1.88982 A8 1.94587 -0.00003 0.00002 0.00005 0.00007 1.94594 A9 1.93082 0.00003 -0.00008 -0.00004 -0.00012 1.93070 A10 1.89311 -0.00013 0.00004 0.00003 0.00007 1.89318 A11 1.83865 0.00013 -0.00003 -0.00005 -0.00008 1.83857 A12 1.96077 0.00000 0.00001 0.00000 0.00000 1.96077 A13 1.93625 0.00000 0.00002 0.00004 0.00005 1.93631 A14 1.94562 0.00000 0.00000 0.00000 0.00000 1.94562 A15 1.94293 0.00000 0.00000 0.00000 0.00000 1.94292 A16 1.88680 0.00000 0.00000 0.00001 0.00002 1.88682 A17 1.87130 0.00000 -0.00001 -0.00001 -0.00002 1.87128 A18 1.87787 0.00000 0.00000 -0.00004 -0.00005 1.87783 A19 1.92187 0.00000 0.00000 0.00004 0.00004 1.92192 A20 1.90548 0.00000 -0.00002 -0.00002 -0.00004 1.90544 A21 1.90201 0.00000 0.00001 -0.00007 -0.00006 1.90195 A22 1.91219 0.00000 -0.00001 0.00003 0.00001 1.91221 A23 1.91888 0.00000 0.00000 0.00004 0.00004 1.91892 A24 1.90320 0.00000 0.00003 -0.00003 0.00000 1.90320 A25 1.94171 0.00000 -0.00001 0.00000 0.00000 1.94171 A26 1.92558 0.00000 -0.00001 0.00000 0.00000 1.92558 A27 1.96441 0.00000 0.00001 -0.00006 -0.00004 1.96437 A28 1.87438 0.00000 0.00003 0.00004 0.00007 1.87445 A29 1.87880 0.00000 -0.00001 -0.00001 -0.00002 1.87878 A30 1.87527 0.00000 -0.00002 0.00003 0.00000 1.87527 A31 1.93617 0.00000 0.00003 -0.00001 0.00002 1.93619 A32 1.95059 0.00000 0.00004 -0.00003 0.00001 1.95060 A33 1.93559 0.00000 -0.00004 0.00002 -0.00002 1.93557 A34 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A35 1.88756 0.00000 0.00000 0.00002 0.00003 1.88759 A36 1.87554 0.00000 -0.00003 0.00000 -0.00003 1.87551 A37 2.10396 0.00000 0.00003 -0.00003 0.00000 2.10396 A38 2.13329 0.00000 -0.00003 0.00004 0.00000 2.13329 A39 2.04590 0.00000 0.00000 -0.00001 -0.00001 2.04589 A40 2.12254 0.00000 0.00000 0.00000 -0.00001 2.12253 A41 2.09194 0.00000 -0.00001 -0.00002 -0.00003 2.09191 A42 2.06869 0.00001 0.00001 0.00003 0.00004 2.06874 A43 2.09397 0.00000 0.00000 0.00001 0.00001 2.09398 A44 2.09375 0.00000 0.00000 -0.00001 -0.00001 2.09374 A45 2.09547 0.00000 0.00000 0.00000 -0.00001 2.09546 A46 2.08750 0.00000 0.00000 -0.00001 0.00000 2.08750 A47 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 A48 2.09821 0.00000 -0.00001 0.00002 0.00001 2.09822 A49 2.09495 0.00000 0.00000 0.00000 -0.00001 2.09494 A50 2.09564 0.00000 0.00000 0.00002 0.00002 2.09566 A51 2.09260 0.00000 0.00001 -0.00002 -0.00001 2.09259 A52 2.12151 0.00000 0.00000 0.00001 0.00001 2.12153 A53 2.09061 0.00000 0.00000 -0.00001 -0.00001 2.09059 A54 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A55 1.94600 0.00000 0.00001 -0.00001 0.00000 1.94599 A56 1.94388 0.00000 0.00000 -0.00002 -0.00002 1.94386 A57 1.94575 0.00000 -0.00001 0.00001 0.00000 1.94575 A58 1.85838 0.00000 0.00000 -0.00001 -0.00001 1.85837 A59 1.88262 0.00000 0.00001 0.00003 0.00004 1.88266 A60 1.88339 0.00000 0.00000 0.00000 -0.00001 1.88338 D1 -3.13630 0.00009 0.00004 -0.00003 0.00001 -3.13630 D2 0.01502 -0.00009 0.00003 0.00009 0.00012 0.01515 D3 0.00676 0.00009 0.00005 -0.00010 -0.00006 0.00671 D4 -3.12509 -0.00009 0.00004 0.00002 0.00006 -3.12503 D5 2.10192 0.00000 0.00001 -0.00009 -0.00008 2.10184 D6 -2.10808 0.00000 0.00001 -0.00012 -0.00011 -2.10818 D7 -0.00332 0.00000 0.00000 -0.00013 -0.00013 -0.00345 D8 -1.04111 0.00000 0.00001 -0.00002 -0.00001 -1.04113 D9 1.03207 0.00000 0.00000 -0.00005 -0.00004 1.03203 D10 3.13683 0.00000 -0.00001 -0.00006 -0.00006 3.13677 D11 -0.08727 -0.00037 0.00000 0.00000 0.00000 -0.08727 D12 -2.16848 -0.00019 -0.00009 -0.00007 -0.00016 -2.16864 D13 1.91932 -0.00019 -0.00005 -0.00007 -0.00013 1.91919 D14 3.04480 -0.00018 0.00001 -0.00012 -0.00011 3.04469 D15 0.96358 -0.00001 -0.00008 -0.00019 -0.00027 0.96331 D16 -1.23180 -0.00001 -0.00004 -0.00019 -0.00024 -1.23204 D17 1.03653 -0.00004 0.00010 0.00019 0.00029 1.03682 D18 3.14033 -0.00004 0.00012 0.00023 0.00034 3.14067 D19 -1.04586 -0.00004 0.00011 0.00018 0.00028 -1.04558 D20 -1.04269 0.00006 0.00001 0.00012 0.00013 -1.04256 D21 1.06110 0.00006 0.00003 0.00016 0.00019 1.06129 D22 -3.12508 0.00006 0.00001 0.00011 0.00013 -3.12496 D23 -3.06791 -0.00002 0.00002 0.00016 0.00018 -3.06773 D24 -0.96412 -0.00002 0.00003 0.00021 0.00024 -0.96388 D25 1.13288 -0.00002 0.00002 0.00016 0.00018 1.13306 D26 1.05621 -0.00004 -0.00034 0.00029 -0.00004 1.05616 D27 -1.04382 -0.00004 -0.00031 0.00024 -0.00007 -1.04388 D28 -3.12090 -0.00004 -0.00033 0.00033 -0.00001 -3.12091 D29 3.09464 0.00006 -0.00034 0.00026 -0.00008 3.09455 D30 0.99461 0.00006 -0.00031 0.00021 -0.00010 0.99451 D31 -1.08248 0.00006 -0.00034 0.00029 -0.00005 -1.08252 D32 -1.13079 -0.00002 -0.00031 0.00027 -0.00004 -1.13083 D33 3.05237 -0.00002 -0.00028 0.00021 -0.00006 3.05231 D34 0.97528 -0.00002 -0.00030 0.00030 0.00000 0.97528 D35 3.12171 0.00000 -0.00030 0.00004 -0.00026 3.12145 D36 -1.08302 0.00000 -0.00027 0.00010 -0.00018 -1.08320 D37 1.01140 0.00000 -0.00030 0.00010 -0.00020 1.01120 D38 -1.06550 0.00000 -0.00034 0.00007 -0.00027 -1.06577 D39 1.01295 0.00000 -0.00031 0.00012 -0.00019 1.01276 D40 3.10737 0.00000 -0.00034 0.00012 -0.00021 3.10716 D41 1.02581 0.00000 -0.00031 0.00007 -0.00024 1.02557 D42 3.10426 0.00000 -0.00029 0.00013 -0.00016 3.10410 D43 -1.08450 0.00000 -0.00031 0.00013 -0.00018 -1.08469 D44 3.10791 0.00000 -0.00012 0.00000 -0.00012 3.10779 D45 -1.08246 0.00000 -0.00008 -0.00003 -0.00011 -1.08257 D46 1.00994 0.00000 -0.00012 -0.00004 -0.00016 1.00978 D47 1.00195 0.00000 -0.00010 -0.00007 -0.00016 1.00179 D48 3.09477 0.00000 -0.00006 -0.00009 -0.00015 3.09462 D49 -1.09602 0.00000 -0.00009 -0.00010 -0.00020 -1.09622 D50 -1.09893 0.00000 -0.00010 -0.00011 -0.00021 -1.09915 D51 0.99388 0.00000 -0.00006 -0.00014 -0.00020 0.99368 D52 3.08628 0.00000 -0.00010 -0.00015 -0.00025 3.08603 D53 1.19564 0.00000 0.00120 -0.00011 0.00109 1.19673 D54 -1.93592 0.00000 0.00130 -0.00010 0.00120 -1.93472 D55 -2.97963 0.00000 0.00120 -0.00007 0.00113 -2.97850 D56 0.17199 0.00000 0.00131 -0.00006 0.00124 0.17323 D57 -0.88286 0.00000 0.00120 -0.00003 0.00117 -0.88170 D58 2.26876 0.00000 0.00131 -0.00003 0.00128 2.27004 D59 -3.13062 0.00000 0.00010 -0.00003 0.00007 -3.13054 D60 0.01439 0.00000 0.00011 -0.00003 0.00008 0.01447 D61 0.00144 0.00000 0.00000 -0.00004 -0.00004 0.00140 D62 -3.13674 0.00000 0.00001 -0.00004 -0.00003 -3.13677 D63 3.13218 0.00000 -0.00011 0.00001 -0.00010 3.13208 D64 -0.01259 0.00000 -0.00011 0.00003 -0.00008 -0.01267 D65 0.00030 0.00000 -0.00001 0.00002 0.00001 0.00031 D66 3.13871 0.00000 0.00000 0.00004 0.00004 3.13875 D67 -0.00177 0.00000 0.00000 0.00002 0.00002 -0.00175 D68 -3.14108 0.00000 0.00000 0.00001 0.00001 -3.14107 D69 3.13646 0.00000 -0.00001 0.00002 0.00001 3.13647 D70 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D71 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 D72 -3.14005 0.00000 0.00000 0.00000 -0.00001 -3.14006 D73 3.13964 0.00000 -0.00001 0.00004 0.00003 3.13967 D74 -0.00074 0.00000 -0.00001 0.00001 0.00000 -0.00074 D75 0.00137 0.00000 0.00000 -0.00005 -0.00005 0.00132 D76 -3.13953 0.00000 0.00000 -0.00002 -0.00001 -3.13954 D77 -3.14143 0.00000 0.00000 -0.00002 -0.00002 -3.14146 D78 0.00085 0.00000 0.00001 0.00001 0.00002 0.00087 D79 -0.00170 0.00000 0.00001 0.00002 0.00003 -0.00167 D80 -3.14015 0.00000 0.00000 0.00000 0.00001 -3.14014 D81 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13919 D82 0.00075 0.00000 0.00000 -0.00003 -0.00003 0.00072 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003611 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-7.738300D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063644 0.483752 -0.099827 2 6 0 0.181064 0.035208 1.155689 3 6 0 1.393105 0.166031 2.038313 4 1 0 2.204805 0.615855 1.445843 5 6 0 1.868496 -1.209785 2.554356 6 1 0 2.123783 -1.874677 1.719986 7 1 0 2.751253 -1.114308 3.195993 8 1 0 1.085508 -1.708792 3.139524 9 14 0 1.058225 1.409422 3.470516 10 6 0 -0.385155 0.802016 4.536581 11 1 0 -0.578808 1.486729 5.370707 12 1 0 -1.302634 0.745569 3.939011 13 1 0 -0.206116 -0.193675 4.958700 14 6 0 0.636081 3.102983 2.737602 15 1 0 0.406157 3.826012 3.528964 16 1 0 1.467886 3.510815 2.150812 17 1 0 -0.232864 3.035921 2.073555 18 6 0 2.623277 1.566177 4.529401 19 6 0 3.778634 2.184234 4.012295 20 6 0 4.946173 2.299897 4.767127 21 6 0 4.987499 1.798076 6.069739 22 6 0 3.856811 1.182530 6.607397 23 6 0 2.692747 1.069316 5.843724 24 1 0 1.823940 0.586621 6.285413 25 1 0 3.879957 0.790851 7.621459 26 1 0 5.895104 1.887722 6.661314 27 1 0 5.822505 2.782618 4.341355 28 1 0 3.770968 2.587993 3.001169 29 6 0 -1.162251 0.345237 -0.957923 30 1 0 -1.548188 1.325653 -1.270077 31 1 0 -0.945013 -0.212033 -1.879666 32 1 0 -1.965449 -0.179184 -0.428522 33 1 0 0.914741 0.992861 -0.557169 34 1 0 -0.672010 -0.487017 1.598052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338394 0.000000 3 C 2.537728 1.505053 0.000000 4 H 2.644073 2.125292 1.101008 0.000000 5 C 3.629084 2.520655 1.544398 2.162144 0.000000 6 H 3.621889 2.782130 2.190824 2.506884 1.097008 7 H 4.543068 3.477082 2.196373 2.520931 1.095479 8 H 4.042877 2.791981 2.195960 3.086319 1.097497 9 Si 3.820132 2.831307 1.925973 2.458393 2.890698 10 C 4.668939 3.512695 3.131777 4.036733 3.613239 11 H 5.598701 4.522245 4.091153 4.889937 4.603511 12 H 4.271707 3.233088 3.348960 4.305212 3.974512 13 H 5.110810 3.829516 3.348963 4.336824 3.334271 14 C 3.903724 3.481484 3.112520 3.211751 4.489142 15 H 4.945315 4.478090 4.073275 4.228432 5.333625 16 H 4.024970 3.837450 3.347511 3.069337 4.754724 17 H 3.365275 3.165137 3.298680 3.491844 4.761607 18 C 5.399363 4.437365 3.111150 3.253700 3.489479 19 C 5.796753 5.071589 3.696011 3.394617 4.158555 20 C 7.129146 6.393557 4.962268 4.624070 5.165881 21 C 8.002209 7.096295 5.642307 5.524621 5.579724 22 C 7.737136 6.674472 5.289579 5.449026 5.109179 23 C 6.525402 5.418081 4.121425 4.448041 4.085785 24 H 6.624237 5.414533 4.289565 4.854621 4.141237 25 H 8.618400 7.487255 6.143805 6.401171 5.807242 26 H 9.038258 8.148249 6.678649 6.514376 6.532628 27 H 7.627147 7.037228 5.636498 5.115330 5.896341 28 H 5.271457 4.775972 3.528062 2.959938 4.271084 29 C 1.502775 2.523484 3.942004 4.145889 4.892814 30 H 2.162471 3.246521 4.576175 4.686683 5.720879 31 H 2.160863 3.246930 4.578241 4.654650 5.345268 32 H 2.159801 2.676417 4.181427 4.640727 4.965766 33 H 1.092117 2.095057 2.765685 2.412148 3.929744 34 H 2.089586 1.093682 2.210204 3.084730 2.809107 6 7 8 9 10 6 H 0.000000 7 H 1.774958 0.000000 8 H 1.766528 1.769550 0.000000 9 Si 3.871056 3.051380 3.135850 0.000000 10 C 4.625220 3.912356 3.227812 1.894408 0.000000 11 H 5.650735 4.752272 4.237862 2.509299 1.096404 12 H 4.850783 4.521639 3.516573 2.496767 1.096377 13 H 4.329372 3.563809 2.696901 2.526493 1.096193 14 C 5.293949 4.740213 4.849403 1.893018 3.094139 15 H 6.222579 5.478787 5.589923 2.503701 3.284208 16 H 5.442365 4.912351 5.326168 2.515013 4.057492 17 H 5.458275 5.233471 5.038521 2.502781 3.328667 18 C 4.470099 2.996558 3.875812 1.896100 3.103975 19 C 4.946511 3.549963 4.813555 2.880014 4.418432 20 C 5.888805 4.352348 5.798571 4.194078 5.542550 21 C 6.372624 4.662745 6.009144 4.727177 5.675220 22 C 6.019692 4.258568 5.297736 4.209938 4.735752 23 C 5.098630 3.432509 4.196880 2.901629 3.354632 24 H 5.195287 3.646585 3.963687 3.031000 2.825758 25 H 6.709439 4.948571 5.843364 5.057185 5.263818 26 H 7.266033 5.559176 6.962050 5.814238 6.718252 27 H 6.499424 5.092197 6.637492 5.034123 6.518891 28 H 4.926466 3.845102 5.068846 2.994710 4.777087 29 C 4.785106 5.890739 5.104952 5.066960 5.567953 30 H 5.715414 6.662160 5.965634 5.410511 5.945091 31 H 5.013920 6.343406 5.617435 5.938563 6.519966 32 H 4.920630 6.021531 4.937508 5.183509 5.302105 33 H 3.856163 4.679654 4.581881 4.051711 5.260460 34 H 3.123607 3.829574 2.637753 3.177470 3.221621 11 12 13 14 15 11 H 0.000000 12 H 1.767200 0.000000 13 H 1.769860 1.767567 0.000000 14 C 3.319861 3.280153 4.063314 0.000000 15 H 3.135988 3.546440 4.310094 1.096307 0.000000 16 H 4.318982 4.303489 4.940623 1.096607 1.768027 17 H 3.659356 3.141664 4.330712 1.095683 1.775051 18 C 3.311715 4.053978 3.359590 3.085655 3.320143 19 C 4.617261 5.281517 4.735860 3.513486 3.781884 20 C 5.617025 6.492250 5.727189 4.831233 4.947103 21 C 5.618662 6.724102 5.672311 5.633894 5.617541 22 C 4.614830 5.825040 4.595598 5.388558 5.326515 23 C 3.331824 4.437997 3.283568 4.244251 4.264503 24 H 2.723982 3.912331 2.547579 4.508885 4.483500 25 H 5.042887 6.357808 4.975497 6.302439 6.166685 26 H 6.613471 7.779645 6.667533 6.673058 6.610380 27 H 6.611786 7.421527 6.751571 5.438167 5.575436 28 H 5.074253 5.478642 5.233240 3.187820 3.623978 29 C 6.457165 4.915277 6.017562 4.949351 5.891337 30 H 6.713096 5.247037 6.550357 4.898104 5.753438 31 H 7.455723 5.907783 6.878194 5.899860 6.883657 32 H 6.191049 4.513295 5.667241 5.250230 6.109648 33 H 6.133051 5.019317 5.752304 3.922472 4.998188 34 H 4.258790 2.719751 3.405446 3.987201 4.846967 16 17 18 19 20 16 H 0.000000 17 H 1.767495 0.000000 18 C 3.282412 4.043373 0.000000 19 C 3.250307 4.536099 1.408632 0.000000 20 C 4.517733 5.883833 2.447592 1.395098 0.000000 21 C 5.538875 6.689838 2.831247 2.417343 1.396542 22 C 5.566778 6.380926 2.446806 2.782818 2.412843 23 C 4.593343 5.161483 1.406820 2.403399 2.784119 24 H 5.076672 5.288597 2.163804 3.397096 3.871543 25 H 6.568429 7.261878 3.426543 3.870122 3.400183 26 H 6.525283 7.740664 3.918328 3.403626 2.158310 27 H 4.928637 6.471057 3.427849 2.154937 1.087317 28 H 2.622765 4.134220 2.167209 1.088786 2.140728 29 C 5.157785 4.158534 6.777289 7.245504 8.597078 30 H 5.057086 3.979318 7.147931 7.550870 8.920410 31 H 5.993866 5.165686 7.547905 7.922761 9.230153 32 H 5.661876 4.427091 6.977370 7.635515 8.995062 33 H 3.738880 3.523039 5.396386 5.522794 6.805066 34 H 4.568080 3.581905 4.864908 5.724717 7.026657 21 22 23 24 25 21 C 0.000000 22 C 1.395145 0.000000 23 C 2.418276 1.396803 0.000000 24 H 3.394443 2.142742 1.087616 0.000000 25 H 2.156151 1.087322 2.155771 2.460474 0.000000 26 H 1.087081 2.157508 3.404898 4.290517 2.487131 27 H 2.157283 3.399880 3.871421 4.958859 4.301129 28 H 3.394118 3.871379 3.398391 4.310761 4.958697 29 C 9.450831 9.117353 7.851606 7.838464 9.961337 30 H 9.839272 9.554532 8.285976 8.306795 10.431212 31 H 10.120685 9.850511 8.632839 8.658721 10.703153 32 H 9.720104 9.233479 7.911928 7.747441 9.995595 33 H 7.819951 7.747436 6.643688 6.914666 8.701912 34 H 7.566219 6.956374 5.636444 5.417916 7.657335 26 27 28 29 30 26 H 0.000000 27 H 2.487633 0.000000 28 H 4.289405 2.458207 0.000000 29 C 10.499443 9.100000 6.711261 0.000000 30 H 10.891532 9.377528 6.937612 1.098910 0.000000 31 H 11.142016 9.667903 7.341878 1.098795 1.760652 32 H 10.785461 9.600845 7.233707 1.095632 1.773938 33 H 8.815401 7.161349 4.833658 2.212220 2.585538 34 H 8.625717 7.771419 5.582515 2.732397 3.504229 31 32 33 34 31 H 0.000000 32 H 1.774313 0.000000 33 H 2.580591 3.112191 0.000000 34 H 3.499238 2.423787 3.058234 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2161548 0.2968366 0.2931169 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.4105971548 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000025 -0.000004 -0.000008 Rot= 1.000000 -0.000002 -0.000004 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943911574 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157579 0.000404114 0.000156691 2 6 0.000279977 -0.000713562 -0.000274419 3 6 -0.000259138 0.000745313 0.000244981 4 1 0.000145424 -0.000430529 -0.000132984 5 6 0.000005319 0.000002659 -0.000004699 6 1 0.000006621 0.000003335 -0.000003222 7 1 0.000004404 0.000002482 -0.000002190 8 1 0.000005543 -0.000001467 -0.000003612 9 14 0.000000290 -0.000002314 0.000002257 10 6 -0.000003177 -0.000005414 -0.000001181 11 1 -0.000001549 -0.000008319 0.000000007 12 1 0.000000937 -0.000007294 -0.000001713 13 1 0.000002542 -0.000006699 -0.000002121 14 6 -0.000004684 -0.000000257 0.000001572 15 1 -0.000006180 -0.000003213 0.000003613 16 1 -0.000004921 0.000000928 0.000004008 17 1 -0.000003968 -0.000002525 0.000002407 18 6 -0.000003753 -0.000000516 -0.000000844 19 6 -0.000000854 0.000004561 0.000002425 20 6 -0.000004521 0.000004507 0.000003870 21 6 -0.000004117 0.000002439 0.000003007 22 6 -0.000000505 0.000000549 0.000001584 23 6 -0.000000639 -0.000000983 0.000001726 24 1 -0.000000732 -0.000004027 -0.000000492 25 1 -0.000002367 -0.000001767 0.000000491 26 1 -0.000003238 0.000004712 0.000002587 27 1 -0.000004231 0.000007434 0.000004144 28 1 -0.000003716 0.000005232 0.000003640 29 6 0.000001854 0.000000346 -0.000001673 30 1 0.000001373 -0.000000436 -0.000000889 31 1 0.000005047 0.000001934 -0.000002953 32 1 0.000004360 -0.000002381 -0.000003290 33 1 0.000001696 0.000003870 -0.000000344 34 1 0.000004483 -0.000002713 -0.000002383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745313 RMS 0.000132231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369422 RMS 0.000044445 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 72 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.20D-09 DEPred=-7.74D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.16D-03 DXMaxT set to 4.68D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00039 0.00078 0.00136 0.00194 0.00250 Eigenvalues --- 0.00303 0.01177 0.01276 0.01998 0.02032 Eigenvalues --- 0.02063 0.02142 0.02188 0.02385 0.02436 Eigenvalues --- 0.02518 0.02640 0.02707 0.02748 0.03048 Eigenvalues --- 0.03198 0.03500 0.03609 0.03915 0.04291 Eigenvalues --- 0.04712 0.04750 0.04998 0.05274 0.05389 Eigenvalues --- 0.06954 0.07062 0.08333 0.08484 0.11189 Eigenvalues --- 0.11369 0.11605 0.12059 0.12220 0.12690 Eigenvalues --- 0.13129 0.13180 0.13354 0.13674 0.14109 Eigenvalues --- 0.14250 0.14544 0.14905 0.14991 0.15766 Eigenvalues --- 0.15906 0.16023 0.16036 0.16399 0.16581 Eigenvalues --- 0.16725 0.17012 0.17827 0.18670 0.18956 Eigenvalues --- 0.19574 0.19646 0.21462 0.21739 0.22284 Eigenvalues --- 0.27845 0.30390 0.31672 0.32561 0.33423 Eigenvalues --- 0.33665 0.33702 0.33809 0.33835 0.33933 Eigenvalues --- 0.33985 0.34050 0.34062 0.34183 0.34331 Eigenvalues --- 0.34542 0.34647 0.35083 0.35135 0.35149 Eigenvalues --- 0.35277 0.35353 0.35662 0.36539 0.41439 Eigenvalues --- 0.41931 0.46415 0.47097 0.50841 0.67060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.10649837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04331 -0.03312 -0.01773 0.00753 Iteration 1 RMS(Cart)= 0.00009096 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52920 0.00000 0.00000 0.00000 0.00000 2.52920 R2 2.83983 0.00000 0.00000 0.00000 0.00000 2.83983 R3 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R4 2.84414 0.00000 -0.00001 0.00000 0.00000 2.84413 R5 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 R6 2.08060 0.00000 0.00000 0.00000 0.00000 2.08060 R7 2.91849 0.00000 0.00000 0.00000 -0.00001 2.91848 R8 3.63956 0.00000 0.00001 0.00000 0.00001 3.63957 R9 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R10 2.07016 0.00000 0.00000 0.00000 0.00000 2.07016 R11 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 R12 3.57991 0.00000 0.00000 0.00000 0.00000 3.57992 R13 3.57729 0.00000 0.00000 0.00000 0.00000 3.57729 R14 3.58311 0.00000 0.00000 0.00000 -0.00001 3.58310 R15 2.07190 0.00000 0.00000 0.00000 0.00000 2.07190 R16 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 R17 2.07150 0.00000 0.00000 0.00000 0.00000 2.07151 R18 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R19 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R20 2.07054 0.00000 0.00000 0.00000 0.00000 2.07054 R21 2.66193 0.00000 0.00000 0.00000 0.00000 2.66193 R22 2.65850 0.00000 0.00000 0.00000 0.00000 2.65851 R23 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R24 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R25 2.63908 0.00000 0.00000 0.00000 0.00000 2.63908 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63644 0.00000 0.00000 0.00000 0.00000 2.63644 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R29 2.63957 0.00000 0.00000 0.00000 0.00000 2.63957 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05530 0.00000 0.00000 0.00000 0.00000 2.05530 R32 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R33 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 R34 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 A1 2.18502 0.00000 0.00000 0.00000 0.00000 2.18502 A2 2.07224 0.00000 0.00000 0.00000 0.00000 2.07224 A3 2.02592 0.00000 0.00000 0.00000 0.00000 2.02592 A4 2.20390 0.00000 0.00000 0.00001 0.00001 2.20391 A5 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A6 2.01801 0.00000 -0.00001 -0.00001 -0.00001 2.01799 A7 1.88982 0.00000 0.00001 0.00000 0.00001 1.88983 A8 1.94594 -0.00004 0.00000 0.00000 0.00001 1.94595 A9 1.93070 0.00004 -0.00002 0.00000 -0.00002 1.93068 A10 1.89318 -0.00013 0.00001 -0.00001 0.00000 1.89319 A11 1.83857 0.00013 -0.00001 0.00000 0.00000 1.83857 A12 1.96077 0.00000 0.00000 0.00000 0.00001 1.96078 A13 1.93631 0.00000 0.00000 0.00000 0.00001 1.93631 A14 1.94562 0.00000 0.00000 0.00000 0.00000 1.94562 A15 1.94292 0.00000 0.00000 0.00000 0.00000 1.94293 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.87128 0.00000 0.00000 0.00000 0.00000 1.87127 A18 1.87783 0.00000 0.00000 0.00000 -0.00001 1.87782 A19 1.92192 0.00000 0.00000 -0.00001 0.00000 1.92191 A20 1.90544 0.00000 -0.00001 0.00000 -0.00001 1.90543 A21 1.90195 0.00000 0.00000 0.00001 0.00001 1.90196 A22 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A23 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A24 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A25 1.94171 0.00000 0.00000 0.00000 0.00000 1.94171 A26 1.92558 0.00000 0.00000 0.00000 0.00000 1.92557 A27 1.96437 0.00000 0.00000 -0.00001 -0.00001 1.96436 A28 1.87445 0.00000 0.00000 0.00000 0.00001 1.87446 A29 1.87878 0.00000 0.00000 0.00000 0.00000 1.87878 A30 1.87527 0.00000 0.00000 0.00001 0.00000 1.87528 A31 1.93619 0.00000 0.00000 0.00000 0.00000 1.93619 A32 1.95060 0.00000 0.00000 0.00000 0.00000 1.95060 A33 1.93557 0.00000 0.00000 0.00000 0.00000 1.93557 A34 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A35 1.88759 0.00000 0.00000 0.00000 0.00000 1.88759 A36 1.87551 0.00000 0.00000 0.00001 0.00000 1.87551 A37 2.10396 0.00000 0.00000 0.00001 0.00001 2.10397 A38 2.13329 0.00000 0.00000 0.00000 -0.00001 2.13328 A39 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A40 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A41 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A42 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 A43 2.09398 0.00000 0.00000 0.00000 0.00000 2.09399 A44 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A45 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A46 2.08750 0.00000 0.00000 0.00000 0.00000 2.08750 A47 2.09747 0.00000 0.00000 -0.00001 -0.00001 2.09746 A48 2.09822 0.00000 0.00000 0.00001 0.00001 2.09822 A49 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A50 2.09566 0.00000 0.00000 0.00001 0.00001 2.09567 A51 2.09259 0.00000 0.00000 -0.00001 -0.00001 2.09258 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A54 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 A55 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A56 1.94386 0.00000 0.00000 0.00000 0.00000 1.94385 A57 1.94575 0.00000 0.00000 0.00000 0.00000 1.94575 A58 1.85837 0.00000 0.00000 0.00000 0.00000 1.85837 A59 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 A60 1.88338 0.00000 0.00000 0.00000 0.00000 1.88338 D1 -3.13630 0.00009 0.00000 0.00001 0.00001 -3.13628 D2 0.01515 -0.00009 0.00001 0.00000 0.00001 0.01516 D3 0.00671 0.00009 0.00000 0.00001 0.00001 0.00671 D4 -3.12503 -0.00009 0.00001 0.00000 0.00001 -3.12503 D5 2.10184 0.00000 -0.00001 -0.00001 -0.00002 2.10182 D6 -2.10818 0.00000 -0.00001 -0.00001 -0.00002 -2.10821 D7 -0.00345 0.00000 -0.00001 -0.00001 -0.00002 -0.00347 D8 -1.04113 0.00000 0.00000 -0.00001 -0.00002 -1.04114 D9 1.03203 0.00000 -0.00001 -0.00001 -0.00002 1.03201 D10 3.13677 0.00000 -0.00001 -0.00001 -0.00002 3.13675 D11 -0.08727 -0.00037 0.00000 0.00000 0.00000 -0.08727 D12 -2.16864 -0.00019 -0.00002 0.00001 -0.00001 -2.16866 D13 1.91919 -0.00019 -0.00001 0.00000 -0.00001 1.91918 D14 3.04469 -0.00018 -0.00001 0.00001 0.00000 3.04469 D15 0.96331 0.00000 -0.00003 0.00001 -0.00001 0.96330 D16 -1.23204 0.00000 -0.00002 0.00001 -0.00001 -1.23205 D17 1.03682 -0.00004 0.00001 0.00000 0.00001 1.03684 D18 3.14067 -0.00004 0.00002 0.00000 0.00002 3.14069 D19 -1.04558 -0.00004 0.00001 0.00000 0.00001 -1.04556 D20 -1.04256 0.00006 0.00000 0.00000 0.00000 -1.04256 D21 1.06129 0.00006 0.00000 0.00000 0.00000 1.06129 D22 -3.12496 0.00006 0.00000 0.00000 0.00000 -3.12496 D23 -3.06773 -0.00002 -0.00001 0.00000 0.00000 -3.06773 D24 -0.96388 -0.00002 0.00000 0.00000 0.00000 -0.96388 D25 1.13306 -0.00002 -0.00001 0.00000 0.00000 1.13305 D26 1.05616 -0.00004 -0.00007 0.00001 -0.00006 1.05610 D27 -1.04388 -0.00004 -0.00007 0.00001 -0.00005 -1.04394 D28 -3.12091 -0.00004 -0.00006 0.00001 -0.00005 -3.12096 D29 3.09455 0.00006 -0.00007 0.00001 -0.00006 3.09449 D30 0.99451 0.00006 -0.00007 0.00002 -0.00006 0.99445 D31 -1.08252 0.00006 -0.00007 0.00001 -0.00006 -1.08258 D32 -1.13083 -0.00002 -0.00006 0.00000 -0.00006 -1.13089 D33 3.05231 -0.00002 -0.00006 0.00001 -0.00005 3.05226 D34 0.97528 -0.00002 -0.00006 0.00001 -0.00005 0.97523 D35 3.12145 0.00000 -0.00002 0.00000 -0.00003 3.12142 D36 -1.08320 0.00000 -0.00002 0.00000 -0.00002 -1.08321 D37 1.01120 0.00000 -0.00002 0.00000 -0.00002 1.01118 D38 -1.06577 0.00000 -0.00003 -0.00001 -0.00004 -1.06581 D39 1.01276 0.00000 -0.00002 -0.00001 -0.00003 1.01273 D40 3.10716 0.00000 -0.00003 0.00000 -0.00003 3.10713 D41 1.02557 0.00000 -0.00003 -0.00001 -0.00004 1.02553 D42 3.10410 0.00000 -0.00002 -0.00001 -0.00003 3.10407 D43 -1.08469 0.00000 -0.00002 -0.00001 -0.00003 -1.08472 D44 3.10779 0.00000 -0.00002 0.00000 -0.00002 3.10777 D45 -1.08257 0.00000 -0.00002 0.00000 -0.00002 -1.08259 D46 1.00978 0.00000 -0.00002 0.00000 -0.00002 1.00976 D47 1.00179 0.00000 -0.00002 0.00001 -0.00001 1.00178 D48 3.09462 0.00000 -0.00002 0.00001 -0.00001 3.09461 D49 -1.09622 0.00000 -0.00002 0.00001 -0.00001 -1.09622 D50 -1.09915 0.00000 -0.00002 0.00001 -0.00001 -1.09916 D51 0.99368 0.00000 -0.00002 0.00001 -0.00001 0.99367 D52 3.08603 0.00000 -0.00002 0.00001 -0.00001 3.08602 D53 1.19673 0.00000 0.00005 0.00004 0.00008 1.19681 D54 -1.93472 0.00000 0.00005 0.00002 0.00007 -1.93465 D55 -2.97850 0.00000 0.00005 0.00004 0.00009 -2.97842 D56 0.17323 0.00000 0.00005 0.00002 0.00008 0.17331 D57 -0.88170 0.00000 0.00005 0.00004 0.00009 -0.88161 D58 2.27004 0.00000 0.00006 0.00002 0.00008 2.27012 D59 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D60 0.01447 0.00000 0.00000 0.00000 0.00001 0.01448 D61 0.00140 0.00000 0.00000 0.00001 0.00001 0.00141 D62 -3.13677 0.00000 0.00000 0.00002 0.00001 -3.13676 D63 3.13208 0.00000 0.00000 0.00001 0.00000 3.13208 D64 -0.01267 0.00000 0.00000 0.00001 0.00000 -0.01266 D65 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D66 3.13875 0.00000 0.00000 -0.00001 -0.00001 3.13874 D67 -0.00175 0.00000 0.00000 -0.00001 -0.00001 -0.00175 D68 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D69 3.13647 0.00000 0.00000 -0.00001 -0.00001 3.13646 D70 -0.00285 0.00000 0.00000 -0.00001 -0.00001 -0.00286 D71 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D72 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14005 D73 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D74 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D75 0.00132 0.00000 0.00000 0.00001 0.00000 0.00133 D76 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13953 D77 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D78 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D79 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D80 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D81 3.13919 0.00000 0.00000 0.00000 0.00000 3.13920 D82 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-3.596500D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3384 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5028 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5051 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.101 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5444 -DE/DX = 0.0 ! ! R8 R(3,9) 1.926 -DE/DX = 0.0 ! ! R9 R(5,6) 1.097 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0975 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8944 -DE/DX = 0.0 ! ! R13 R(9,14) 1.893 -DE/DX = 0.0 ! ! R14 R(9,18) 1.8961 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0964 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0957 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4068 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3951 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.1926 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.7307 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0767 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.274 -DE/DX = 0.0 ! ! A5 A(1,2,34) 118.1004 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.6234 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.279 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.4942 -DE/DX = 0.0 ! ! A9 A(2,3,9) 110.6209 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.4715 -DE/DX = -0.0001 ! ! A11 A(4,3,9) 105.3422 -DE/DX = 0.0001 ! ! A12 A(5,3,9) 112.3441 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9423 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.476 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.3213 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1066 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2163 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.5916 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.1179 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1739 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9738 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5613 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9458 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0455 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.2515 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.3274 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5501 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3979 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6462 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4453 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9357 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.7611 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.9003 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4613 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.1508 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.4589 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5482 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2285 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2209 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6122 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8577 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5298 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9764 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9626 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0609 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6048 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1761 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2191 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0311 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.0723 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8966 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5545 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7822 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.663 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.4973 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3748 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.4835 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4767 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8682 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9097 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.6966 -DE/DX = 0.0001 ! ! D2 D(29,1,2,34) 0.8679 -DE/DX = -0.0001 ! ! D3 D(33,1,2,3) 0.3843 -DE/DX = 0.0001 ! ! D4 D(33,1,2,34) -179.0512 -DE/DX = -0.0001 ! ! D5 D(2,1,29,30) 120.4267 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.79 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.1974 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6522 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.131 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7237 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -5.0001 -DE/DX = -0.0004 ! ! D12 D(1,2,3,5) -124.2542 -DE/DX = -0.0002 ! ! D13 D(1,2,3,9) 109.9616 -DE/DX = -0.0002 ! ! D14 D(34,2,3,4) 174.4477 -DE/DX = -0.0002 ! ! D15 D(34,2,3,5) 55.1936 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -70.5906 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.4055 -DE/DX = 0.0 ! ! D18 D(2,3,5,7) 179.9471 -DE/DX = 0.0 ! ! D19 D(2,3,5,8) -59.9071 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) -59.7342 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 60.8075 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) -179.0468 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -175.7679 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -55.2263 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 64.9194 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 60.5138 -DE/DX = 0.0 ! ! D27 D(2,3,9,14) -59.81 -DE/DX = 0.0 ! ! D28 D(2,3,9,18) -178.815 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 177.3048 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 56.9811 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -62.024 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -64.7918 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 174.8845 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 55.8794 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 178.846 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.0627 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.9372 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.0642 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 58.0271 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 178.027 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.7608 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.852 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.148 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.063 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -62.0268 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.8562 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.3983 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.3085 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.8085 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.9765 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 56.9337 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.8166 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 68.5676 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -110.8513 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -170.6557 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 9.9254 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -50.5176 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 130.0635 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.3669 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.829 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0802 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7238 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.4548 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.7257 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0176 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8371 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.1001 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9699 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.7064 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1633 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0201 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.912 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8897 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0424 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0758 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8822 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9921 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0499 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0955 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.917 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8625 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00627065 RMS(Int)= 0.00512703 Iteration 2 RMS(Cart)= 0.00014305 RMS(Int)= 0.00512687 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00512687 Iteration 1 RMS(Cart)= 0.00376430 RMS(Int)= 0.00311449 Iteration 2 RMS(Cart)= 0.00227186 RMS(Int)= 0.00346591 Iteration 3 RMS(Cart)= 0.00137500 RMS(Int)= 0.00395933 Iteration 4 RMS(Cart)= 0.00083353 RMS(Int)= 0.00432852 Iteration 5 RMS(Cart)= 0.00050577 RMS(Int)= 0.00457198 Iteration 6 RMS(Cart)= 0.00030706 RMS(Int)= 0.00472580 Iteration 7 RMS(Cart)= 0.00018648 RMS(Int)= 0.00482123 Iteration 8 RMS(Cart)= 0.00011327 RMS(Int)= 0.00487988 Iteration 9 RMS(Cart)= 0.00006881 RMS(Int)= 0.00491576 Iteration 10 RMS(Cart)= 0.00004181 RMS(Int)= 0.00493765 Iteration 11 RMS(Cart)= 0.00002540 RMS(Int)= 0.00495098 Iteration 12 RMS(Cart)= 0.00001543 RMS(Int)= 0.00495909 Iteration 13 RMS(Cart)= 0.00000938 RMS(Int)= 0.00496402 Iteration 14 RMS(Cart)= 0.00000570 RMS(Int)= 0.00496702 Iteration 15 RMS(Cart)= 0.00000346 RMS(Int)= 0.00496884 Iteration 16 RMS(Cart)= 0.00000210 RMS(Int)= 0.00496995 Iteration 17 RMS(Cart)= 0.00000128 RMS(Int)= 0.00497062 Iteration 18 RMS(Cart)= 0.00000078 RMS(Int)= 0.00497103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069733 0.476329 -0.106011 2 6 0 0.171402 0.059714 1.161871 3 6 0 1.388868 0.169640 2.039887 4 1 0 2.189384 0.654458 1.459817 5 6 0 1.861093 -1.209245 2.550612 6 1 0 2.118874 -1.870083 1.713792 7 1 0 2.741548 -1.117877 3.196003 8 1 0 1.075488 -1.710529 3.130306 9 14 0 1.056393 1.409880 3.475386 10 6 0 -0.383912 0.799117 4.543695 11 1 0 -0.576118 1.481975 5.379675 12 1 0 -1.302779 0.743110 3.948222 13 1 0 -0.203020 -0.197276 4.963364 14 6 0 0.631062 3.104543 2.746866 15 1 0 0.402417 3.825795 3.540218 16 1 0 1.461118 3.514251 2.158909 17 1 0 -0.239410 3.038063 2.084764 18 6 0 2.623846 1.565855 4.530825 19 6 0 3.777409 2.186018 4.012232 20 6 0 4.946650 2.301163 4.764504 21 6 0 4.991548 1.796688 6.065972 22 6 0 3.862701 1.179024 6.605066 23 6 0 2.696912 1.066346 5.843951 24 1 0 1.829596 0.581962 6.286721 25 1 0 3.888620 0.785270 7.618257 26 1 0 5.900492 1.885929 6.655551 27 1 0 5.821529 2.785547 4.337632 28 1 0 3.766955 2.591867 3.001969 29 6 0 -1.152881 0.335731 -0.968442 30 1 0 -1.519901 1.313893 -1.309328 31 1 0 -0.939373 -0.249723 -1.873488 32 1 0 -1.968353 -0.160554 -0.430664 33 1 0 0.932380 0.958412 -0.571027 34 1 0 -0.686394 -0.454663 1.604306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338443 0.000000 3 C 2.537530 1.505065 0.000000 4 H 2.641301 2.124793 1.101070 0.000000 5 C 3.620467 2.528619 1.544396 2.184261 0.000000 6 H 3.607812 2.796672 2.190826 2.538263 1.097008 7 H 4.536892 3.482824 2.196371 2.541732 1.095481 8 H 4.033316 2.797475 2.195964 3.102332 1.097500 9 Si 3.830330 2.821084 1.925978 2.432458 2.891810 10 C 4.682922 3.505970 3.131780 4.019090 3.611917 11 H 5.614374 4.513478 4.091158 4.868066 4.602853 12 H 4.288563 3.225523 3.348966 4.288965 3.971787 13 H 5.121201 3.828523 3.348947 4.327111 3.332568 14 C 3.919376 3.463305 3.112514 3.176126 4.490017 15 H 4.962317 4.460188 4.073272 4.192695 5.334668 16 H 4.036680 3.819853 3.347507 3.032740 4.756555 17 H 3.384900 3.145006 3.298659 3.459938 4.761171 18 C 5.404703 4.430891 3.111166 3.232722 3.493453 19 C 5.799123 5.064486 3.696086 3.373770 4.163701 20 C 7.129956 6.387962 4.962332 4.608157 5.171551 21 C 8.003811 7.092327 5.642335 5.511214 5.585081 22 C 7.740734 6.671351 5.289571 5.435876 5.113595 23 C 6.530868 5.414183 4.121402 4.432591 4.089374 24 H 6.631388 5.411695 4.289504 4.840837 4.143419 25 H 8.622278 7.485257 6.143775 6.389906 5.811195 26 H 9.038996 8.144817 6.678678 6.502652 6.538146 27 H 7.626376 7.031327 5.636584 5.100572 5.902275 28 H 5.272997 4.767155 3.528183 2.936071 4.276036 29 C 1.502777 2.523518 3.941842 4.143521 4.884131 30 H 2.162504 3.246583 4.581212 4.675663 5.718085 31 H 2.160884 3.246994 4.572863 4.660213 5.323153 32 H 2.159818 2.676422 4.181338 4.639498 4.965120 33 H 1.092156 2.095156 2.765396 2.407650 3.912273 34 H 2.088937 1.093685 2.210476 3.085633 2.820387 6 7 8 9 10 6 H 0.000000 7 H 1.774961 0.000000 8 H 1.766529 1.769551 0.000000 9 Si 3.871722 3.050796 3.139490 0.000000 10 C 4.625680 3.906359 3.228907 1.894411 0.000000 11 H 5.651369 4.747058 4.240229 2.509304 1.096403 12 H 4.850687 4.515051 3.513615 2.496768 1.096376 13 H 4.330034 3.555496 2.699004 2.526489 1.096195 14 C 5.294122 4.741804 4.850717 1.893021 3.094148 15 H 6.222948 5.479956 5.592132 2.503704 3.284214 16 H 5.442593 4.916469 5.328288 2.515013 4.057498 17 H 5.457931 5.233813 5.036988 2.502782 3.328679 18 C 4.471727 2.999670 3.885043 1.896098 3.103975 19 C 4.948285 3.557381 4.822992 2.880021 4.418432 20 C 5.890879 4.360333 5.809491 4.194081 5.542544 21 C 6.374868 4.668395 6.021149 4.727177 5.675214 22 C 6.021839 4.260804 5.309618 4.209936 4.735748 23 C 5.100486 3.432848 4.207603 2.901623 3.354631 24 H 5.196912 3.643302 3.973306 3.030989 2.825759 25 H 6.711603 4.949149 5.855292 5.057176 5.263807 26 H 7.268372 5.565092 6.974420 5.814238 6.718246 27 H 6.501467 5.101599 6.648101 5.034128 6.518885 28 H 4.927937 3.853740 5.076523 2.994723 4.777088 29 C 4.771202 5.884059 5.094364 5.077627 5.584773 30 H 5.702424 6.661191 5.966031 5.435071 5.984425 31 H 4.984678 6.324762 5.588521 5.945403 6.526012 32 H 4.922053 6.020992 4.934359 5.183877 5.308076 33 H 3.824728 4.666324 4.565478 4.073410 5.283785 34 H 3.144031 3.837205 2.647660 3.164612 3.209902 11 12 13 14 15 11 H 0.000000 12 H 1.767205 0.000000 13 H 1.769859 1.767571 0.000000 14 C 3.319893 3.280146 4.063319 0.000000 15 H 3.136021 3.546423 4.310105 1.096307 0.000000 16 H 4.319005 4.303486 4.940622 1.096607 1.768027 17 H 3.659402 3.141662 4.330714 1.095682 1.775052 18 C 3.311699 4.053976 3.359597 3.085653 3.320147 19 C 4.617226 5.281514 4.735880 3.513451 3.781830 20 C 5.616981 6.492243 5.727202 4.831209 4.947063 21 C 5.618626 6.724094 5.672316 5.633896 5.617547 22 C 4.614811 5.825035 4.595593 5.388583 5.326562 23 C 3.331820 4.437994 3.283561 4.244280 4.264558 24 H 2.724007 3.912329 2.547551 4.508932 4.483589 25 H 5.042870 6.357796 4.975478 6.302473 6.166751 26 H 6.613434 7.779638 6.667540 6.673059 6.610386 27 H 6.611735 7.421520 6.751589 5.438129 5.575371 28 H 5.074212 5.478640 5.233267 3.187748 3.623866 29 C 6.476505 4.935789 6.030974 4.965107 5.909950 30 H 6.757347 5.292899 6.585171 4.928061 5.789910 31 H 7.465862 5.916932 6.876591 5.921574 6.907855 32 H 6.196471 4.520425 5.675675 5.245428 6.105689 33 H 6.161212 5.046376 5.766648 3.962965 5.040346 34 H 4.244542 2.703430 3.403406 3.963469 4.822405 16 17 18 19 20 16 H 0.000000 17 H 1.767497 0.000000 18 C 3.282402 4.043370 0.000000 19 C 3.250264 4.536072 1.408634 0.000000 20 C 4.517703 5.883812 2.447592 1.395097 0.000000 21 C 5.538872 6.689840 2.831250 2.417345 1.396543 22 C 5.566794 6.380946 2.446810 2.782822 2.412843 23 C 4.593360 5.161505 1.406822 2.403400 2.784116 24 H 5.076704 5.288635 2.163804 3.397097 3.871540 25 H 6.568454 7.261905 3.426545 3.870127 3.400187 26 H 6.525278 7.740665 3.918331 3.403625 2.158307 27 H 4.928593 6.471024 3.427849 2.154935 1.087318 28 H 2.622675 4.134164 2.167210 1.088786 2.140729 29 C 5.168781 4.178408 6.783716 7.248340 8.598481 30 H 5.075108 4.016501 7.165299 7.559174 8.926502 31 H 6.015819 5.192999 7.550369 7.926069 9.231210 32 H 5.654321 4.421286 6.977475 7.632792 8.992613 33 H 3.776828 3.570891 5.409153 5.532402 6.810671 34 H 4.546611 3.553839 4.858467 5.718116 7.022295 21 22 23 24 25 21 C 0.000000 22 C 1.395144 0.000000 23 C 2.418274 1.396803 0.000000 24 H 3.394441 2.142742 1.087617 0.000000 25 H 2.156155 1.087322 2.155769 2.460468 0.000000 26 H 1.087081 2.157511 3.404899 4.290519 2.487143 27 H 2.157283 3.399880 3.871418 4.958857 4.301133 28 H 3.394121 3.871383 3.398392 4.310763 4.958701 29 C 9.453644 9.122787 7.858969 7.848133 9.967458 30 H 9.850235 9.572264 8.307358 8.333956 10.451476 31 H 10.119222 9.848204 8.632118 8.657246 10.699250 32 H 9.719944 9.235646 7.914592 7.752355 9.999193 33 H 7.824916 7.754468 6.654109 6.926430 8.708256 34 H 7.563999 6.954913 5.633366 5.415701 7.657402 26 27 28 29 30 26 H 0.000000 27 H 2.487628 0.000000 28 H 4.289404 2.458207 0.000000 29 C 10.501354 9.099363 6.712607 0.000000 30 H 10.900860 9.378194 6.940558 1.098958 0.000000 31 H 11.139536 9.669574 7.348077 1.098840 1.760734 32 H 10.785233 9.596792 7.228592 1.095673 1.774022 33 H 8.818495 7.164994 4.844512 2.212234 2.585564 34 H 8.624414 7.766795 5.573790 2.731550 3.508816 31 32 33 34 31 H 0.000000 32 H 1.774399 0.000000 33 H 2.580592 3.112240 0.000000 34 H 3.493000 2.423019 3.057660 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2148939 0.2967813 0.2928468 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.3654199660 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001450 0.002703 0.000805 Rot= 1.000000 -0.000225 -0.000146 -0.000098 Ang= -0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943623256 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276926 0.000935290 0.000254238 2 6 0.001684516 -0.004558574 -0.001526931 3 6 -0.002471649 0.005129093 0.002398375 4 1 0.001459867 -0.003619475 -0.001034614 5 6 0.000671330 0.000894535 -0.001618952 6 1 0.000036780 -0.000111051 0.000005122 7 1 -0.000015291 0.000078578 -0.000037387 8 1 -0.000106010 0.000352569 -0.000145579 9 14 -0.000517436 -0.000567559 0.000965673 10 6 -0.000018702 0.000231206 0.000212766 11 1 -0.000089806 -0.000051023 0.000055011 12 1 0.000004001 -0.000002186 0.000001331 13 1 0.000021829 -0.000010065 -0.000010650 14 6 0.000031789 -0.000047190 -0.000101400 15 1 0.000028540 -0.000038161 0.000018119 16 1 -0.000011190 0.000044007 -0.000018040 17 1 0.000017653 0.000012767 -0.000000602 18 6 -0.000007020 0.000076499 -0.000004160 19 6 0.000006694 -0.000015502 0.000039783 20 6 0.000011236 0.000003109 -0.000004378 21 6 0.000002010 0.000008394 -0.000001502 22 6 -0.000002597 -0.000009950 -0.000005753 23 6 0.000014696 -0.000013171 0.000009775 24 1 -0.000004003 0.000003064 0.000001162 25 1 -0.000000722 -0.000001320 0.000002767 26 1 -0.000003233 0.000007143 0.000003174 27 1 -0.000001148 0.000007622 0.000005727 28 1 0.000001740 0.000030167 0.000002195 29 6 -0.000122710 0.000302058 0.000108044 30 1 -0.000053330 -0.000050385 -0.000033743 31 1 0.000081591 0.000018709 0.000058615 32 1 0.000021330 0.000003559 -0.000021672 33 1 -0.000070289 0.000139713 0.000075898 34 1 -0.000323540 0.000817531 0.000347589 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129093 RMS 0.000929957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221957 RMS 0.000364362 Search for a local minimum. Step number 1 out of a maximum of 186 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00039 0.00078 0.00136 0.00194 0.00250 Eigenvalues --- 0.00303 0.01177 0.01278 0.01998 0.02032 Eigenvalues --- 0.02063 0.02142 0.02188 0.02382 0.02436 Eigenvalues --- 0.02518 0.02640 0.02706 0.02748 0.03045 Eigenvalues --- 0.03197 0.03498 0.03612 0.03914 0.04298 Eigenvalues --- 0.04716 0.04748 0.04999 0.05272 0.05389 Eigenvalues --- 0.06954 0.07062 0.08335 0.08484 0.11183 Eigenvalues --- 0.11370 0.11606 0.12053 0.12222 0.12689 Eigenvalues --- 0.13129 0.13178 0.13353 0.13671 0.14103 Eigenvalues --- 0.14245 0.14547 0.14905 0.14978 0.15764 Eigenvalues --- 0.15901 0.16023 0.16034 0.16400 0.16579 Eigenvalues --- 0.16725 0.17009 0.17806 0.18670 0.18955 Eigenvalues --- 0.19575 0.19643 0.21462 0.21739 0.22284 Eigenvalues --- 0.27847 0.30389 0.31672 0.32562 0.33423 Eigenvalues --- 0.33665 0.33702 0.33810 0.33834 0.33933 Eigenvalues --- 0.33985 0.34050 0.34062 0.34183 0.34331 Eigenvalues --- 0.34542 0.34647 0.35083 0.35135 0.35149 Eigenvalues --- 0.35277 0.35353 0.35662 0.36539 0.41439 Eigenvalues --- 0.41931 0.46415 0.47096 0.50841 0.67059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.88161706D-04 EMin= 3.86630783D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03404034 RMS(Int)= 0.00046864 Iteration 2 RMS(Cart)= 0.00060554 RMS(Int)= 0.00004531 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00004531 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52929 0.00002 0.00000 -0.00029 -0.00029 2.52900 R2 2.83984 -0.00002 0.00000 -0.00014 -0.00014 2.83969 R3 2.06388 -0.00003 0.00000 -0.00012 -0.00012 2.06376 R4 2.84416 -0.00014 0.00000 0.00037 0.00037 2.84453 R5 2.06677 0.00001 0.00000 0.00008 0.00008 2.06685 R6 2.08072 0.00001 0.00000 0.00000 0.00000 2.08072 R7 2.91849 -0.00150 0.00000 0.00036 0.00036 2.91885 R8 3.63957 0.00072 0.00000 -0.00095 -0.00095 3.63862 R9 2.07304 0.00007 0.00000 -0.00005 -0.00005 2.07300 R10 2.07016 -0.00003 0.00000 0.00022 0.00022 2.07038 R11 2.07397 -0.00016 0.00000 -0.00021 -0.00021 2.07377 R12 3.57992 0.00015 0.00000 0.00010 0.00010 3.58002 R13 3.57729 0.00000 0.00000 -0.00005 -0.00005 3.57724 R14 3.58311 0.00006 0.00000 0.00000 0.00000 3.58311 R15 2.07190 0.00003 0.00000 0.00006 0.00006 2.07196 R16 2.07185 -0.00001 0.00000 0.00024 0.00024 2.07209 R17 2.07151 0.00000 0.00000 -0.00016 -0.00016 2.07135 R18 2.07172 -0.00002 0.00000 0.00000 0.00000 2.07172 R19 2.07229 0.00002 0.00000 0.00001 0.00001 2.07230 R20 2.07054 -0.00002 0.00000 0.00017 0.00017 2.07071 R21 2.66193 0.00002 0.00000 -0.00017 -0.00017 2.66176 R22 2.65851 0.00002 0.00000 0.00004 0.00004 2.65854 R23 2.63635 0.00001 0.00000 0.00010 0.00010 2.63645 R24 2.05751 0.00001 0.00000 0.00001 0.00001 2.05752 R25 2.63908 -0.00001 0.00000 -0.00002 -0.00002 2.63907 R26 2.05473 0.00000 0.00000 -0.00004 -0.00004 2.05469 R27 2.63644 0.00000 0.00000 0.00013 0.00013 2.63657 R28 2.05429 0.00000 0.00000 0.00002 0.00002 2.05430 R29 2.63958 0.00001 0.00000 -0.00007 -0.00007 2.63951 R30 2.05474 0.00000 0.00000 0.00001 0.00001 2.05475 R31 2.05530 0.00000 0.00000 -0.00001 -0.00001 2.05529 R32 2.07673 -0.00002 0.00000 -0.00007 -0.00007 2.07666 R33 2.07651 -0.00004 0.00000 -0.00013 -0.00013 2.07638 R34 2.07052 -0.00002 0.00000 0.00000 0.00000 2.07052 A1 2.18501 0.00001 0.00000 0.00037 0.00037 2.18537 A2 2.07228 -0.00002 0.00000 -0.00062 -0.00062 2.07166 A3 2.02589 0.00001 0.00000 0.00026 0.00026 2.02615 A4 2.20350 -0.00004 0.00000 -0.00241 -0.00249 2.20101 A5 2.06012 0.00007 0.00000 0.00066 0.00057 2.06069 A6 2.01839 0.00001 0.00000 0.00285 0.00276 2.02115 A7 1.88907 0.00021 0.00000 0.00011 -0.00038 1.88869 A8 1.95524 -0.00059 0.00000 -0.00866 -0.00872 1.94652 A9 1.92006 0.00060 0.00000 0.01244 0.01238 1.93244 A10 1.92308 -0.00159 0.00000 -0.02559 -0.02563 1.89745 A11 1.80763 0.00141 0.00000 0.02565 0.02559 1.83322 A12 1.96194 0.00009 0.00000 -0.00167 -0.00157 1.96037 A13 1.93631 0.00026 0.00000 -0.00078 -0.00078 1.93553 A14 1.94562 -0.00005 0.00000 0.00014 0.00014 1.94576 A15 1.94293 -0.00055 0.00000 -0.00043 -0.00043 1.94249 A16 1.88682 -0.00002 0.00000 0.00038 0.00038 1.88720 A17 1.87127 0.00014 0.00000 0.00017 0.00016 1.87144 A18 1.87782 0.00025 0.00000 0.00059 0.00059 1.87841 A19 1.92192 0.00028 0.00000 0.00061 0.00061 1.92252 A20 1.90543 -0.00018 0.00000 0.00010 0.00010 1.90553 A21 1.90196 -0.00003 0.00000 -0.00070 -0.00070 1.90126 A22 1.91221 -0.00002 0.00000 -0.00055 -0.00055 1.91166 A23 1.91892 -0.00010 0.00000 -0.00014 -0.00014 1.91877 A24 1.90320 0.00006 0.00000 0.00070 0.00070 1.90390 A25 1.94171 0.00017 0.00000 -0.00039 -0.00039 1.94132 A26 1.92557 -0.00002 0.00000 0.00067 0.00067 1.92625 A27 1.96436 -0.00006 0.00000 0.00081 0.00081 1.96517 A28 1.87446 -0.00006 0.00000 -0.00061 -0.00061 1.87385 A29 1.87878 -0.00005 0.00000 0.00017 0.00017 1.87895 A30 1.87528 0.00002 0.00000 -0.00074 -0.00074 1.87454 A31 1.93619 -0.00008 0.00000 0.00092 0.00092 1.93712 A32 1.95060 0.00007 0.00000 0.00046 0.00046 1.95106 A33 1.93557 0.00003 0.00000 -0.00026 -0.00026 1.93531 A34 1.87555 -0.00001 0.00000 0.00023 0.00023 1.87578 A35 1.88759 0.00002 0.00000 -0.00016 -0.00016 1.88743 A36 1.87551 -0.00004 0.00000 -0.00126 -0.00126 1.87426 A37 2.10397 0.00003 0.00000 -0.00028 -0.00028 2.10370 A38 2.13328 0.00000 0.00000 0.00012 0.00012 2.13340 A39 2.04589 -0.00003 0.00000 0.00014 0.00014 2.04603 A40 2.12253 0.00002 0.00000 0.00004 0.00004 2.12257 A41 2.09191 0.00000 0.00000 0.00005 0.00005 2.09196 A42 2.06874 -0.00002 0.00000 -0.00009 -0.00009 2.06865 A43 2.09399 0.00000 0.00000 -0.00013 -0.00013 2.09385 A44 2.09374 0.00001 0.00000 0.00011 0.00011 2.09384 A45 2.09546 0.00000 0.00000 0.00003 0.00003 2.09548 A46 2.08750 0.00000 0.00000 0.00005 0.00005 2.08755 A47 2.09746 0.00000 0.00000 0.00027 0.00027 2.09774 A48 2.09822 0.00000 0.00000 -0.00033 -0.00033 2.09790 A49 2.09494 0.00001 0.00000 0.00005 0.00005 2.09498 A50 2.09567 0.00000 0.00000 -0.00036 -0.00036 2.09531 A51 2.09258 0.00000 0.00000 0.00031 0.00031 2.09290 A52 2.12153 0.00001 0.00000 -0.00015 -0.00015 2.12138 A53 2.09059 -0.00001 0.00000 0.00018 0.00018 2.09077 A54 2.07106 0.00000 0.00000 -0.00003 -0.00003 2.07103 A55 1.94599 0.00014 0.00000 0.00006 0.00006 1.94605 A56 1.94384 -0.00016 0.00000 -0.00016 -0.00016 1.94367 A57 1.94573 0.00001 0.00000 0.00010 0.00010 1.94583 A58 1.85838 0.00000 0.00000 0.00014 0.00014 1.85852 A59 1.88267 -0.00004 0.00000 -0.00005 -0.00005 1.88263 A60 1.88340 0.00004 0.00000 -0.00009 -0.00009 1.88331 D1 3.12459 0.00065 0.00000 0.01188 0.01187 3.13646 D2 0.03747 -0.00041 0.00000 -0.01358 -0.01357 0.02390 D3 -0.01560 0.00049 0.00000 0.00802 0.00801 -0.00759 D4 -3.10271 -0.00057 0.00000 -0.01744 -0.01743 -3.12014 D5 2.10182 -0.00006 0.00000 -0.00151 -0.00151 2.10031 D6 -2.10821 -0.00007 0.00000 -0.00140 -0.00140 -2.10960 D7 -0.00347 -0.00012 0.00000 -0.00156 -0.00156 -0.00503 D8 -1.04114 0.00010 0.00000 0.00226 0.00226 -1.03888 D9 1.03201 0.00009 0.00000 0.00237 0.00237 1.03438 D10 3.13675 0.00004 0.00000 0.00221 0.00221 3.13896 D11 -0.00001 -0.00222 0.00000 0.00000 0.00000 -0.00001 D12 -2.12375 0.00001 0.00000 0.03750 0.03749 -2.08626 D13 1.96372 -0.00014 0.00000 0.03661 0.03663 2.00035 D14 3.08825 -0.00118 0.00000 0.02487 0.02488 3.11313 D15 0.96451 0.00105 0.00000 0.06237 0.06237 1.02687 D16 -1.23121 0.00090 0.00000 0.06149 0.06151 -1.16971 D17 1.04707 -0.00059 0.00000 -0.00798 -0.00790 1.03917 D18 -3.13226 -0.00048 0.00000 -0.00793 -0.00786 -3.14012 D19 -1.03533 -0.00057 0.00000 -0.00738 -0.00731 -1.04264 D20 -1.05704 0.00063 0.00000 0.01523 0.01515 -1.04189 D21 1.04681 0.00074 0.00000 0.01527 0.01519 1.06200 D22 -3.13944 0.00065 0.00000 0.01582 0.01574 -3.12370 D23 -3.06349 -0.00018 0.00000 0.00055 0.00055 -3.06293 D24 -0.95964 -0.00006 0.00000 0.00059 0.00060 -0.95904 D25 1.13730 -0.00015 0.00000 0.00114 0.00115 1.13845 D26 1.06526 -0.00049 0.00000 0.01178 0.01170 1.07696 D27 -1.03478 -0.00052 0.00000 0.01202 0.01195 -1.02284 D28 -3.11181 -0.00047 0.00000 0.01153 0.01146 -3.10035 D29 3.08111 0.00075 0.00000 0.03070 0.03078 3.11189 D30 0.98106 0.00071 0.00000 0.03094 0.03102 1.01209 D31 -1.09596 0.00077 0.00000 0.03045 0.03053 -1.06543 D32 -1.12665 -0.00025 0.00000 0.01482 0.01481 -1.11184 D33 3.05649 -0.00028 0.00000 0.01507 0.01506 3.07155 D34 0.97946 -0.00023 0.00000 0.01458 0.01457 0.99403 D35 3.12142 0.00004 0.00000 -0.00138 -0.00138 3.12005 D36 -1.08321 0.00006 0.00000 -0.00195 -0.00195 -1.08517 D37 1.01118 0.00003 0.00000 -0.00189 -0.00189 1.00929 D38 -1.06581 -0.00002 0.00000 -0.00122 -0.00122 -1.06704 D39 1.01273 0.00000 0.00000 -0.00180 -0.00180 1.01094 D40 3.10713 -0.00004 0.00000 -0.00173 -0.00173 3.10539 D41 1.02553 -0.00003 0.00000 -0.00080 -0.00080 1.02473 D42 3.10407 -0.00001 0.00000 -0.00137 -0.00137 3.10270 D43 -1.08472 -0.00004 0.00000 -0.00131 -0.00131 -1.08603 D44 3.10777 0.00012 0.00000 0.00199 0.00199 3.10976 D45 -1.08259 0.00010 0.00000 0.00322 0.00322 -1.07937 D46 1.00976 0.00012 0.00000 0.00175 0.00175 1.01151 D47 1.00178 -0.00010 0.00000 0.00152 0.00152 1.00330 D48 3.09461 -0.00011 0.00000 0.00275 0.00275 3.09736 D49 -1.09623 -0.00010 0.00000 0.00129 0.00129 -1.09494 D50 -1.09916 0.00000 0.00000 0.00160 0.00160 -1.09755 D51 0.99367 -0.00001 0.00000 0.00283 0.00283 0.99650 D52 3.08602 0.00001 0.00000 0.00137 0.00137 3.08739 D53 1.19681 -0.00014 0.00000 0.02211 0.02211 1.21893 D54 -1.93465 -0.00014 0.00000 0.02371 0.02371 -1.91093 D55 -2.97842 0.00011 0.00000 0.02233 0.02233 -2.95609 D56 0.17331 0.00012 0.00000 0.02393 0.02393 0.19724 D57 -0.88161 0.00006 0.00000 0.02199 0.02199 -0.85961 D58 2.27012 0.00007 0.00000 0.02359 0.02359 2.29371 D59 -3.13054 0.00001 0.00000 0.00169 0.00169 -3.12885 D60 0.01448 0.00002 0.00000 0.00209 0.00209 0.01656 D61 0.00141 0.00000 0.00000 0.00017 0.00017 0.00158 D62 -3.13676 0.00001 0.00000 0.00057 0.00057 -3.13619 D63 3.13208 -0.00001 0.00000 -0.00187 -0.00187 3.13021 D64 -0.01266 -0.00001 0.00000 -0.00211 -0.00211 -0.01478 D65 0.00030 0.00000 0.00000 -0.00032 -0.00032 -0.00002 D66 3.13874 0.00000 0.00000 -0.00056 -0.00056 3.13818 D67 -0.00175 0.00000 0.00000 0.00007 0.00007 -0.00168 D68 -3.14107 0.00000 0.00000 0.00029 0.00029 -3.14078 D69 3.13646 -0.00001 0.00000 -0.00032 -0.00032 3.13614 D70 -0.00286 0.00000 0.00000 -0.00010 -0.00010 -0.00296 D71 0.00035 0.00000 0.00000 -0.00018 -0.00018 0.00017 D72 -3.14005 0.00000 0.00000 -0.00006 -0.00006 -3.14011 D73 3.13967 0.00000 0.00000 -0.00040 -0.00040 3.13927 D74 -0.00074 0.00000 0.00000 -0.00028 -0.00028 -0.00102 D75 0.00133 0.00000 0.00000 0.00003 0.00003 0.00136 D76 -3.13953 0.00000 0.00000 0.00027 0.00027 -3.13926 D77 -3.14146 0.00000 0.00000 -0.00008 -0.00008 -3.14154 D78 0.00087 0.00000 0.00000 0.00015 0.00015 0.00102 D79 -0.00167 0.00000 0.00000 0.00022 0.00022 -0.00144 D80 -3.14014 0.00000 0.00000 0.00046 0.00046 -3.13968 D81 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13918 D82 0.00072 0.00000 0.00000 0.00023 0.00023 0.00094 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.129438 0.001800 NO RMS Displacement 0.034077 0.001200 NO Predicted change in Energy=-1.471608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092169 0.449063 -0.122058 2 6 0 0.164854 0.068373 1.158885 3 6 0 1.373292 0.177922 2.049663 4 1 0 2.191759 0.626746 1.465691 5 6 0 1.829432 -1.207108 2.558960 6 1 0 2.083853 -1.867810 1.721036 7 1 0 2.708093 -1.126398 3.208400 8 1 0 1.035934 -1.701677 3.133441 9 14 0 1.049089 1.415752 3.488456 10 6 0 -0.383987 0.803528 4.565703 11 1 0 -0.569686 1.485106 5.404233 12 1 0 -1.307643 0.749400 3.977272 13 1 0 -0.201625 -0.193875 4.982107 14 6 0 0.617612 3.111004 2.765009 15 1 0 0.395277 3.832233 3.560176 16 1 0 1.442020 3.521189 2.169476 17 1 0 -0.258228 3.044703 2.109855 18 6 0 2.623520 1.570232 4.533683 19 6 0 3.764640 2.214861 4.017650 20 6 0 4.939681 2.328052 4.761230 21 6 0 5.002867 1.796671 6.051172 22 6 0 3.886430 1.154451 6.587581 23 6 0 2.714764 1.044135 5.835258 24 1 0 1.857322 0.540679 6.275966 25 1 0 3.926942 0.740001 7.592008 26 1 0 5.916166 1.884024 6.634282 27 1 0 5.804624 2.831942 4.336755 28 1 0 3.739672 2.642136 3.016509 29 6 0 -1.124374 0.324455 -0.995329 30 1 0 -1.453954 1.303926 -1.369014 31 1 0 -0.920309 -0.294268 -1.880112 32 1 0 -1.962490 -0.128112 -0.453811 33 1 0 0.975483 0.889916 -0.589041 34 1 0 -0.719326 -0.390624 1.610318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338291 0.000000 3 C 2.535974 1.505260 0.000000 4 H 2.638332 2.124678 1.101070 0.000000 5 C 3.598450 2.521484 1.544589 2.165534 0.000000 6 H 3.568151 2.783411 2.190413 2.509911 1.096984 7 H 4.518527 3.477938 2.196729 2.525302 1.095596 8 H 4.014305 2.791187 2.195741 3.088507 1.097391 9 Si 3.858237 2.832703 1.925476 2.453529 2.890033 10 C 4.725195 3.528185 3.132071 4.034327 3.601236 11 H 5.661389 4.535379 4.091092 4.886152 4.593404 12 H 4.342140 3.251976 3.351071 4.309165 3.959896 13 H 5.152880 3.849688 3.349302 4.332077 3.320162 14 C 3.961967 3.470192 3.112193 3.215230 4.489661 15 H 5.009647 4.470563 4.073347 4.229582 5.334247 16 H 4.063396 3.817641 3.346119 3.071681 4.760102 17 H 3.441156 3.153075 3.299077 3.501985 4.757931 18 C 5.416704 4.437329 3.109977 3.238697 3.499104 19 C 5.808809 5.073303 3.706837 3.392426 4.193170 20 C 7.132705 6.393905 4.969385 4.615853 5.198173 21 C 8.002485 7.094213 5.639702 5.504333 5.593650 22 C 7.740364 6.670864 5.278463 5.420714 5.102743 23 C 6.536186 5.415037 4.108602 4.420505 4.072596 24 H 6.637685 5.410364 4.269369 4.822655 4.107513 25 H 8.619568 7.482611 6.128185 6.368316 5.789849 26 H 9.034721 8.145806 6.675869 6.493557 6.547117 27 H 7.628320 7.038692 5.649010 5.114556 5.939413 28 H 5.288143 4.780622 3.550619 2.977057 4.321463 29 C 1.502700 2.523555 3.941039 4.140621 4.868637 30 H 2.162449 3.246137 4.576960 4.667478 5.702184 31 H 2.160649 3.247243 4.574571 4.661291 5.300916 32 H 2.159818 2.676750 4.181923 4.638113 4.961824 33 H 1.092094 2.094588 2.761873 2.402188 3.877711 34 H 2.089192 1.093729 2.212536 3.087130 2.839495 6 7 8 9 10 6 H 0.000000 7 H 1.775280 0.000000 8 H 1.766529 1.769938 0.000000 9 Si 3.869921 3.048484 3.137606 0.000000 10 C 4.617186 3.889454 3.216147 1.894463 0.000000 11 H 5.643515 4.731330 4.229668 2.509073 1.096433 12 H 4.841760 4.498436 3.494593 2.497430 1.096505 13 H 4.319728 3.533001 2.687486 2.527089 1.096111 14 C 5.294179 4.745765 4.844857 1.892995 3.093566 15 H 6.222878 5.482781 5.587191 2.504395 3.285026 16 H 5.445581 4.927714 5.326580 2.515346 4.057325 17 H 5.456125 5.234878 5.025008 2.502618 3.327142 18 C 4.474635 3.005885 3.896986 1.896100 3.103862 19 C 4.976714 3.596553 4.854579 2.879728 4.416258 20 C 5.916401 4.395964 5.841888 4.193918 5.541106 21 C 6.379588 4.678854 6.040542 4.727046 5.675487 22 C 6.005548 4.243774 5.311673 4.209911 4.737890 23 C 5.079793 3.407587 4.202115 2.901733 3.357369 24 H 5.157472 3.593455 3.946935 3.031370 2.831529 25 H 6.683261 4.917831 5.847952 5.057452 5.267511 26 H 7.273436 5.575935 6.994984 5.814115 6.718514 27 H 6.540167 5.150742 6.688951 5.033916 6.516578 28 H 4.975902 3.911883 5.117869 2.994326 4.773369 29 C 4.741032 5.870615 5.081229 5.100902 5.630521 30 H 5.667839 6.646942 5.958632 5.465597 6.051124 31 H 4.946644 6.304815 5.562679 5.968603 6.560589 32 H 4.912169 6.018531 4.933055 5.195633 5.343702 33 H 3.764304 4.635516 4.536174 4.111922 5.331698 34 H 3.170512 3.852587 2.668276 3.149236 3.205113 11 12 13 14 15 11 H 0.000000 12 H 1.766936 0.000000 13 H 1.769926 1.767127 0.000000 14 C 3.319447 3.279232 4.063115 0.000000 15 H 3.136990 3.546514 4.311349 1.096309 0.000000 16 H 4.319288 4.302509 4.941069 1.096612 1.768181 17 H 3.658180 3.139575 4.329136 1.095773 1.775022 18 C 3.310841 4.054307 3.360745 3.086398 3.321059 19 C 4.608854 5.279892 4.739562 3.503707 3.765339 20 C 5.610449 6.491209 5.730789 4.824748 4.935251 21 C 5.618625 6.724610 5.673792 5.635317 5.619471 22 C 4.622403 5.827193 4.594315 5.396788 5.340772 23 C 3.341834 4.440580 3.281138 4.253989 4.281298 24 H 2.746312 3.917214 2.540257 4.524408 4.510812 25 H 5.055810 6.361391 4.972805 6.314527 6.187910 26 H 6.613504 7.780135 6.668937 6.674686 6.612554 27 H 6.601917 7.419606 6.756262 5.427094 5.555600 28 H 5.060683 5.475482 5.238354 3.167073 3.591223 29 C 6.527572 4.994089 6.070409 4.993949 5.946972 30 H 6.833128 5.376958 6.644432 4.964581 5.840283 31 H 7.506716 5.962232 6.900480 5.961395 6.953812 32 H 6.233704 4.564356 5.714383 5.244960 6.111914 33 H 6.217808 5.107212 5.796367 4.038682 5.119557 34 H 4.234920 2.692256 3.416969 3.922004 4.782970 16 17 18 19 20 16 H 0.000000 17 H 1.766758 0.000000 18 C 3.285064 4.043943 0.000000 19 C 3.242961 4.528993 1.408542 0.000000 20 C 4.513801 5.878915 2.447585 1.395151 0.000000 21 C 5.542667 6.691089 2.831137 2.417292 1.396534 22 C 5.576400 6.387587 2.446694 2.782777 2.412931 23 C 4.603654 5.169099 1.406841 2.403443 2.784283 24 H 5.091087 5.301148 2.163929 3.397166 3.871700 25 H 6.581314 7.271953 3.426594 3.870090 3.400125 26 H 6.529379 7.742142 3.918227 3.403716 2.158473 27 H 4.919804 6.462393 3.427844 2.155030 1.087295 28 H 2.601808 4.119136 2.167162 1.088792 2.140729 29 C 5.178946 4.218072 6.794752 7.253003 8.597974 30 H 5.081716 4.069717 7.179036 7.555109 8.916687 31 H 6.044623 5.244703 7.561207 7.939021 9.237070 32 H 5.638237 4.420820 6.985053 7.634363 8.992740 33 H 3.840660 3.667313 5.424127 5.545851 6.812378 34 H 4.504037 3.501945 4.854445 5.717494 7.024515 21 22 23 24 25 21 C 0.000000 22 C 1.395211 0.000000 23 C 2.418335 1.396767 0.000000 24 H 3.394481 2.142685 1.087611 0.000000 25 H 2.156001 1.087329 2.155932 2.460696 0.000000 26 H 1.087090 2.157380 3.404824 4.290359 2.486572 27 H 2.157273 3.399950 3.871563 4.958994 4.300998 28 H 3.394061 3.871343 3.398439 4.310849 4.958667 29 C 9.453237 9.126751 7.868536 7.861870 9.971502 30 H 9.848477 9.583812 8.327500 8.366171 10.467664 31 H 10.117376 9.844051 8.633193 8.656441 10.690492 32 H 9.722952 9.243162 7.924851 7.767120 10.008709 33 H 7.818852 7.749031 6.657364 6.930218 8.698457 34 H 7.566302 6.955098 5.630420 5.410610 7.658116 26 27 28 29 30 26 H 0.000000 27 H 2.487895 0.000000 28 H 4.289538 2.458272 0.000000 29 C 10.498211 9.095583 6.717547 0.000000 30 H 10.895317 9.358290 6.928014 1.098921 0.000000 31 H 11.134507 9.677155 7.369857 1.098772 1.760745 32 H 10.787168 9.593722 7.227174 1.095672 1.773961 33 H 8.807666 7.166277 4.869395 2.212288 2.584943 34 H 8.628093 7.770477 5.572940 2.732179 3.505368 31 32 33 34 31 H 0.000000 32 H 1.774284 0.000000 33 H 2.581314 3.112291 0.000000 34 H 3.497539 2.423840 3.057669 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2062178 0.2964204 0.2925031 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.8491247062 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.001010 0.001631 0.001309 Rot= 1.000000 -0.000364 -0.000296 -0.000705 Ang= -0.10 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943770745 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372533 0.000970456 0.000316335 2 6 0.000640850 -0.001767452 -0.000652062 3 6 -0.000650575 0.001844066 0.000655508 4 1 0.000401237 -0.001154159 -0.000318631 5 6 0.000048888 0.000087371 -0.000169161 6 1 -0.000000618 0.000013685 0.000022295 7 1 0.000004694 0.000004132 0.000025393 8 1 -0.000007618 -0.000002237 0.000009003 9 14 0.000032468 -0.000081000 0.000110593 10 6 -0.000142520 0.000048597 -0.000000453 11 1 0.000015289 -0.000034539 0.000008609 12 1 0.000026672 -0.000002295 0.000004888 13 1 0.000050510 -0.000015959 0.000003124 14 6 -0.000026552 0.000055817 -0.000060620 15 1 0.000001989 -0.000015733 0.000006108 16 1 -0.000003435 -0.000013193 0.000021117 17 1 -0.000006630 -0.000006236 0.000018718 18 6 -0.000088125 0.000003223 -0.000083994 19 6 0.000086907 0.000050872 -0.000016644 20 6 -0.000036346 -0.000021824 0.000046013 21 6 -0.000025349 -0.000005313 0.000006664 22 6 0.000052671 0.000007323 0.000005387 23 6 0.000027440 0.000007008 0.000035436 24 1 -0.000014454 -0.000011653 0.000004378 25 1 -0.000034285 -0.000013165 -0.000007219 26 1 0.000003838 0.000022853 -0.000020024 27 1 0.000003333 0.000008932 -0.000008787 28 1 -0.000016742 -0.000013315 0.000021650 29 6 -0.000053564 0.000032424 0.000030292 30 1 0.000016942 -0.000014616 -0.000007349 31 1 0.000017440 0.000002070 -0.000017579 32 1 0.000023655 -0.000014868 -0.000019886 33 1 -0.000012331 0.000022275 -0.000023469 34 1 0.000036854 0.000006455 0.000054368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844066 RMS 0.000330425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937277 RMS 0.000115934 Search for a local minimum. Step number 2 out of a maximum of 186 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-04 DEPred=-1.47D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 7.8780D-01 4.3849D-01 Trust test= 1.00D+00 RLast= 1.46D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00078 0.00137 0.00194 0.00250 Eigenvalues --- 0.00303 0.01181 0.01283 0.01993 0.02033 Eigenvalues --- 0.02062 0.02142 0.02188 0.02383 0.02436 Eigenvalues --- 0.02517 0.02640 0.02706 0.02748 0.03039 Eigenvalues --- 0.03180 0.03502 0.03607 0.03909 0.04251 Eigenvalues --- 0.04713 0.04750 0.04996 0.05269 0.05391 Eigenvalues --- 0.06953 0.07062 0.08328 0.08484 0.11188 Eigenvalues --- 0.11369 0.11604 0.12039 0.12226 0.12692 Eigenvalues --- 0.13128 0.13182 0.13341 0.13683 0.14108 Eigenvalues --- 0.14255 0.14546 0.14903 0.14987 0.15766 Eigenvalues --- 0.15909 0.16023 0.16035 0.16402 0.16573 Eigenvalues --- 0.16683 0.17002 0.17809 0.18671 0.18967 Eigenvalues --- 0.19568 0.19646 0.21460 0.21735 0.22283 Eigenvalues --- 0.27740 0.30390 0.31673 0.32560 0.33423 Eigenvalues --- 0.33665 0.33701 0.33810 0.33835 0.33933 Eigenvalues --- 0.33985 0.34051 0.34062 0.34185 0.34331 Eigenvalues --- 0.34542 0.34647 0.35083 0.35135 0.35149 Eigenvalues --- 0.35277 0.35353 0.35662 0.36540 0.41439 Eigenvalues --- 0.41931 0.46415 0.47096 0.50841 0.67060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.09261044D-06 EMin= 3.92237150D-04 Quartic linear search produced a step of 0.01824. Iteration 1 RMS(Cart)= 0.01236117 RMS(Int)= 0.00004360 Iteration 2 RMS(Cart)= 0.00007447 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52900 0.00003 -0.00001 -0.00002 -0.00002 2.52898 R2 2.83969 0.00001 0.00000 0.00009 0.00008 2.83977 R3 2.06376 0.00001 0.00000 0.00002 0.00002 2.06378 R4 2.84453 0.00001 0.00001 0.00003 0.00004 2.84457 R5 2.06685 -0.00001 0.00000 0.00003 0.00003 2.06688 R6 2.08072 -0.00001 0.00000 0.00000 0.00000 2.08072 R7 2.91885 -0.00011 0.00001 -0.00032 -0.00031 2.91854 R8 3.63862 0.00005 -0.00002 0.00014 0.00012 3.63875 R9 2.07300 -0.00003 0.00000 -0.00007 -0.00007 2.07293 R10 2.07038 0.00002 0.00000 0.00002 0.00002 2.07040 R11 2.07377 0.00002 0.00000 0.00010 0.00009 2.07386 R12 3.58002 0.00004 0.00000 0.00010 0.00010 3.58012 R13 3.57724 0.00004 0.00000 0.00030 0.00030 3.57754 R14 3.58311 -0.00003 0.00000 -0.00018 -0.00018 3.58293 R15 2.07196 -0.00001 0.00000 -0.00004 -0.00004 2.07192 R16 2.07209 -0.00003 0.00000 -0.00015 -0.00015 2.07194 R17 2.07135 0.00002 0.00000 0.00007 0.00006 2.07141 R18 2.07172 -0.00001 0.00000 -0.00002 -0.00002 2.07170 R19 2.07230 -0.00001 0.00000 -0.00002 -0.00002 2.07227 R20 2.07071 -0.00001 0.00000 0.00000 0.00000 2.07071 R21 2.66176 0.00004 0.00000 0.00013 0.00013 2.66189 R22 2.65854 0.00004 0.00000 -0.00001 -0.00001 2.65854 R23 2.63645 -0.00002 0.00000 -0.00009 -0.00008 2.63637 R24 2.05752 -0.00002 0.00000 -0.00002 -0.00002 2.05750 R25 2.63907 -0.00002 0.00000 -0.00002 -0.00002 2.63905 R26 2.05469 0.00001 0.00000 0.00004 0.00004 2.05473 R27 2.63657 -0.00001 0.00000 -0.00008 -0.00008 2.63649 R28 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R29 2.63951 0.00000 0.00000 0.00005 0.00005 2.63956 R30 2.05475 0.00000 0.00000 -0.00001 -0.00001 2.05474 R31 2.05529 0.00002 0.00000 0.00002 0.00002 2.05531 R32 2.07666 -0.00002 0.00000 -0.00003 -0.00003 2.07663 R33 2.07638 0.00001 0.00000 0.00003 0.00002 2.07640 R34 2.07052 -0.00002 0.00000 -0.00008 -0.00008 2.07044 A1 2.18537 0.00001 0.00001 -0.00006 -0.00005 2.18533 A2 2.07166 0.00002 -0.00001 0.00035 0.00034 2.07200 A3 2.02615 -0.00004 0.00000 -0.00030 -0.00029 2.02586 A4 2.20101 0.00018 -0.00005 0.00119 0.00114 2.20215 A5 2.06069 -0.00001 0.00001 -0.00006 -0.00005 2.06063 A6 2.02115 -0.00016 0.00005 -0.00114 -0.00109 2.02006 A7 1.88869 0.00005 -0.00001 0.00039 0.00037 1.88906 A8 1.94652 -0.00012 -0.00016 -0.00036 -0.00052 1.94601 A9 1.93244 0.00010 0.00023 -0.00063 -0.00041 1.93203 A10 1.89745 -0.00038 -0.00047 -0.00052 -0.00099 1.89646 A11 1.83322 0.00035 0.00047 0.00039 0.00085 1.83407 A12 1.96037 0.00002 -0.00003 0.00077 0.00074 1.96112 A13 1.93553 0.00002 -0.00001 0.00011 0.00009 1.93563 A14 1.94576 0.00000 0.00000 0.00000 0.00000 1.94576 A15 1.94249 -0.00002 -0.00001 0.00001 0.00000 1.94250 A16 1.88720 0.00000 0.00001 0.00022 0.00023 1.88743 A17 1.87144 0.00000 0.00000 -0.00004 -0.00003 1.87140 A18 1.87841 -0.00001 0.00001 -0.00031 -0.00030 1.87812 A19 1.92252 0.00003 0.00001 0.00058 0.00060 1.92312 A20 1.90553 -0.00002 0.00000 -0.00101 -0.00101 1.90452 A21 1.90126 -0.00001 -0.00001 0.00019 0.00018 1.90144 A22 1.91166 -0.00001 -0.00001 0.00029 0.00028 1.91194 A23 1.91877 0.00000 0.00000 0.00000 0.00000 1.91877 A24 1.90390 0.00001 0.00001 -0.00007 -0.00005 1.90384 A25 1.94132 0.00002 -0.00001 0.00017 0.00017 1.94149 A26 1.92625 0.00000 0.00001 0.00018 0.00020 1.92644 A27 1.96517 -0.00006 0.00001 -0.00085 -0.00083 1.96433 A28 1.87385 0.00001 -0.00001 0.00016 0.00014 1.87399 A29 1.87895 0.00001 0.00000 -0.00008 -0.00008 1.87887 A30 1.87454 0.00003 -0.00001 0.00047 0.00045 1.87499 A31 1.93712 -0.00001 0.00002 -0.00008 -0.00006 1.93705 A32 1.95106 -0.00002 0.00001 -0.00072 -0.00071 1.95035 A33 1.93531 0.00000 0.00000 0.00036 0.00036 1.93567 A34 1.87578 0.00001 0.00000 -0.00002 -0.00002 1.87577 A35 1.88743 0.00001 0.00000 0.00003 0.00003 1.88745 A36 1.87426 0.00002 -0.00002 0.00045 0.00043 1.87469 A37 2.10370 0.00005 -0.00001 0.00001 0.00000 2.10370 A38 2.13340 -0.00002 0.00000 0.00012 0.00012 2.13352 A39 2.04603 -0.00003 0.00000 -0.00012 -0.00011 2.04592 A40 2.12257 -0.00001 0.00000 -0.00002 -0.00002 2.12255 A41 2.09196 -0.00001 0.00000 -0.00004 -0.00004 2.09191 A42 2.06865 0.00002 0.00000 0.00007 0.00007 2.06872 A43 2.09385 0.00003 0.00000 0.00011 0.00011 2.09396 A44 2.09384 -0.00002 0.00000 -0.00014 -0.00014 2.09371 A45 2.09548 -0.00001 0.00000 0.00003 0.00003 2.09551 A46 2.08755 0.00000 0.00000 -0.00005 -0.00004 2.08751 A47 2.09774 -0.00003 0.00000 -0.00019 -0.00019 2.09755 A48 2.09790 0.00003 -0.00001 0.00024 0.00023 2.09813 A49 2.09498 -0.00001 0.00000 -0.00003 -0.00003 2.09495 A50 2.09531 0.00004 -0.00001 0.00032 0.00031 2.09562 A51 2.09290 -0.00003 0.00001 -0.00029 -0.00028 2.09262 A52 2.12138 0.00002 0.00000 0.00010 0.00010 2.12148 A53 2.09077 -0.00001 0.00000 -0.00003 -0.00003 2.09075 A54 2.07103 -0.00001 0.00000 -0.00007 -0.00008 2.07095 A55 1.94605 0.00000 0.00000 -0.00002 -0.00001 1.94603 A56 1.94367 -0.00002 0.00000 -0.00025 -0.00025 1.94342 A57 1.94583 0.00001 0.00000 0.00012 0.00012 1.94595 A58 1.85852 0.00000 0.00000 -0.00011 -0.00011 1.85842 A59 1.88263 0.00001 0.00000 0.00026 0.00026 1.88288 A60 1.88331 0.00000 0.00000 0.00000 0.00000 1.88331 D1 3.13646 0.00022 0.00022 -0.00060 -0.00038 3.13607 D2 0.02390 -0.00024 -0.00025 0.00015 -0.00010 0.02381 D3 -0.00759 0.00021 0.00015 -0.00101 -0.00087 -0.00845 D4 -3.12014 -0.00024 -0.00032 -0.00026 -0.00058 -3.12072 D5 2.10031 0.00001 -0.00003 -0.00186 -0.00189 2.09842 D6 -2.10960 -0.00001 -0.00003 -0.00217 -0.00220 -2.11180 D7 -0.00503 -0.00002 -0.00003 -0.00226 -0.00229 -0.00732 D8 -1.03888 0.00001 0.00004 -0.00146 -0.00142 -1.04030 D9 1.03438 -0.00001 0.00004 -0.00177 -0.00173 1.03265 D10 3.13896 -0.00001 0.00004 -0.00186 -0.00182 3.13714 D11 -0.00001 -0.00094 0.00000 0.00000 0.00000 0.00000 D12 -2.08626 -0.00043 0.00068 0.00061 0.00129 -2.08497 D13 2.00035 -0.00044 0.00067 0.00035 0.00101 2.00136 D14 3.11313 -0.00049 0.00045 -0.00072 -0.00027 3.11286 D15 1.02687 0.00002 0.00114 -0.00011 0.00103 1.02790 D16 -1.16971 0.00001 0.00112 -0.00037 0.00075 -1.16896 D17 1.03917 -0.00011 -0.00014 -0.00036 -0.00050 1.03866 D18 -3.14012 -0.00009 -0.00014 -0.00001 -0.00015 -3.14027 D19 -1.04264 -0.00011 -0.00013 -0.00039 -0.00052 -1.04316 D20 -1.04189 0.00015 0.00028 -0.00029 -0.00001 -1.04191 D21 1.06200 0.00017 0.00028 0.00006 0.00034 1.06234 D22 -3.12370 0.00015 0.00029 -0.00032 -0.00004 -3.12374 D23 -3.06293 -0.00005 0.00001 -0.00088 -0.00087 -3.06381 D24 -0.95904 -0.00004 0.00001 -0.00053 -0.00052 -0.95956 D25 1.13845 -0.00005 0.00002 -0.00091 -0.00089 1.13755 D26 1.07696 -0.00013 0.00021 -0.00575 -0.00553 1.07143 D27 -1.02284 -0.00013 0.00022 -0.00582 -0.00561 -1.02844 D28 -3.10035 -0.00012 0.00021 -0.00526 -0.00506 -3.10541 D29 3.11189 0.00016 0.00056 -0.00538 -0.00482 3.10707 D30 1.01209 0.00017 0.00057 -0.00546 -0.00489 1.00719 D31 -1.06543 0.00017 0.00056 -0.00490 -0.00434 -1.06977 D32 -1.11184 -0.00007 0.00027 -0.00537 -0.00510 -1.11694 D33 3.07155 -0.00006 0.00027 -0.00545 -0.00517 3.06637 D34 0.99403 -0.00006 0.00027 -0.00489 -0.00462 0.98941 D35 3.12005 -0.00001 -0.00003 0.00002 0.00000 3.12004 D36 -1.08517 0.00001 -0.00004 0.00045 0.00041 -1.08476 D37 1.00929 0.00001 -0.00003 0.00060 0.00057 1.00986 D38 -1.06704 -0.00002 -0.00002 -0.00069 -0.00071 -1.06774 D39 1.01094 0.00000 -0.00003 -0.00026 -0.00029 1.01064 D40 3.10539 0.00000 -0.00003 -0.00011 -0.00014 3.10526 D41 1.02473 -0.00002 -0.00001 -0.00058 -0.00060 1.02413 D42 3.10270 0.00001 -0.00003 -0.00016 -0.00018 3.10252 D43 -1.08603 0.00001 -0.00002 -0.00001 -0.00003 -1.08606 D44 3.10976 0.00002 0.00004 0.00066 0.00070 3.11045 D45 -1.07937 0.00001 0.00006 0.00010 0.00016 -1.07922 D46 1.01151 0.00002 0.00003 0.00044 0.00047 1.01198 D47 1.00330 0.00000 0.00003 0.00040 0.00042 1.00373 D48 3.09736 -0.00001 0.00005 -0.00017 -0.00012 3.09724 D49 -1.09494 0.00000 0.00002 0.00017 0.00019 -1.09475 D50 -1.09755 0.00000 0.00003 0.00026 0.00029 -1.09727 D51 0.99650 -0.00001 0.00005 -0.00031 -0.00026 0.99625 D52 3.08739 0.00000 0.00002 0.00003 0.00006 3.08745 D53 1.21893 -0.00003 0.00040 -0.01726 -0.01685 1.20207 D54 -1.91093 -0.00003 0.00043 -0.01813 -0.01770 -1.92863 D55 -2.95609 0.00000 0.00041 -0.01642 -0.01601 -2.97210 D56 0.19724 0.00001 0.00044 -0.01729 -0.01686 0.18038 D57 -0.85961 0.00000 0.00040 -0.01610 -0.01570 -0.87531 D58 2.29371 0.00000 0.00043 -0.01698 -0.01655 2.27717 D59 -3.12885 0.00000 0.00003 -0.00101 -0.00098 -3.12983 D60 0.01656 0.00000 0.00004 -0.00134 -0.00131 0.01526 D61 0.00158 0.00000 0.00000 -0.00018 -0.00018 0.00141 D62 -3.13619 0.00000 0.00001 -0.00051 -0.00050 -3.13669 D63 3.13021 0.00000 -0.00003 0.00104 0.00101 3.13122 D64 -0.01478 0.00000 -0.00004 0.00128 0.00125 -0.01353 D65 -0.00002 0.00000 -0.00001 0.00019 0.00019 0.00017 D66 3.13818 0.00000 -0.00001 0.00044 0.00043 3.13861 D67 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D68 -3.14078 0.00000 0.00001 -0.00021 -0.00021 -3.14099 D69 3.13614 0.00000 -0.00001 0.00033 0.00032 3.13646 D70 -0.00296 0.00000 0.00000 0.00012 0.00012 -0.00285 D71 0.00017 0.00000 0.00000 0.00017 0.00016 0.00033 D72 -3.14011 0.00000 0.00000 -0.00001 -0.00001 -3.14013 D73 3.13927 0.00001 -0.00001 0.00038 0.00037 3.13964 D74 -0.00102 0.00000 -0.00001 0.00020 0.00020 -0.00082 D75 0.00136 0.00000 0.00000 -0.00015 -0.00015 0.00121 D76 -3.13926 0.00000 0.00000 -0.00027 -0.00027 -3.13953 D77 -3.14154 0.00000 0.00000 0.00003 0.00002 -3.14151 D78 0.00102 0.00000 0.00000 -0.00009 -0.00009 0.00093 D79 -0.00144 0.00000 0.00000 -0.00003 -0.00003 -0.00147 D80 -3.13968 0.00000 0.00001 -0.00027 -0.00026 -3.13995 D81 3.13918 0.00000 0.00000 0.00009 0.00009 3.13927 D82 0.00094 0.00000 0.00000 -0.00015 -0.00015 0.00079 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.052327 0.001800 NO RMS Displacement 0.012358 0.001200 NO Predicted change in Energy=-1.077077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087094 0.451605 -0.122377 2 6 0 0.166369 0.069534 1.157750 3 6 0 1.376778 0.182747 2.045420 4 1 0 2.191965 0.636029 1.460307 5 6 0 1.840680 -1.201547 2.549174 6 1 0 2.095341 -1.858741 1.708619 7 1 0 2.720867 -1.118755 3.196301 8 1 0 1.051231 -1.701323 3.124822 9 14 0 1.049872 1.415549 3.488003 10 6 0 -0.383669 0.799281 4.562418 11 1 0 -0.570546 1.478172 5.402839 12 1 0 -1.306801 0.745836 3.973248 13 1 0 -0.199937 -0.199040 4.976101 14 6 0 0.617803 3.112241 2.767873 15 1 0 0.394453 3.831539 3.564486 16 1 0 1.442996 3.523847 2.174437 17 1 0 -0.257358 3.047152 2.111693 18 6 0 2.623093 1.568943 4.535038 19 6 0 3.770451 2.198981 4.014645 20 6 0 4.944293 2.311974 4.760065 21 6 0 5.000183 1.795207 6.056255 22 6 0 3.877653 1.167492 6.596996 23 6 0 2.707154 1.057206 5.842803 24 1 0 1.844954 0.564973 6.286919 25 1 0 3.912194 0.764147 7.606148 26 1 0 5.912699 1.882611 6.640565 27 1 0 5.814139 2.804252 4.331949 28 1 0 3.751398 2.614474 3.008441 29 6 0 -1.132083 0.322108 -0.991329 30 1 0 -1.469037 1.300619 -1.360877 31 1 0 -0.927349 -0.292592 -1.878773 32 1 0 -1.965245 -0.137452 -0.448141 33 1 0 0.966167 0.897944 -0.592169 34 1 0 -0.713929 -0.394386 1.611764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338278 0.000000 3 C 2.536714 1.505280 0.000000 4 H 2.639959 2.124970 1.101069 0.000000 5 C 3.597939 2.520918 1.544423 2.164652 0.000000 6 H 3.566974 2.782559 2.190306 2.508958 1.096945 7 H 4.518452 3.477525 2.196590 2.524416 1.095608 8 H 4.013597 2.790750 2.195634 3.087895 1.097440 9 Si 3.858882 2.832386 1.925542 2.454299 2.890669 10 C 4.721208 3.525171 3.132821 4.035299 3.606133 11 H 5.658122 4.532999 4.091755 4.887150 4.597642 12 H 4.336320 3.248791 3.351893 4.309095 3.965719 13 H 5.147835 3.845272 3.349728 4.333514 3.325525 14 C 3.964112 3.471937 3.111256 3.212374 4.489101 15 H 5.011126 4.471809 4.072616 4.227281 5.334266 16 H 4.068476 3.820433 3.344246 3.067643 4.756883 17 H 3.441886 3.155274 3.298425 3.498143 4.758634 18 C 5.419525 4.437318 3.110150 3.241940 3.497348 19 C 5.808218 5.068116 3.697664 3.385127 4.175550 20 C 7.133835 6.390131 4.962869 4.612213 5.183173 21 C 8.007447 7.095002 5.640557 5.509312 5.591298 22 C 7.747955 6.675667 5.285918 5.432271 5.113361 23 C 6.543305 5.420406 4.117607 4.432728 4.086653 24 H 6.646954 5.419546 4.284343 4.839592 4.134168 25 H 8.628973 7.489695 6.139060 6.383335 5.807591 26 H 9.040069 8.146706 6.676786 6.498685 6.544681 27 H 7.627254 7.032178 5.638322 5.105650 5.917186 28 H 5.282722 4.770137 3.532637 2.956822 4.292294 29 C 1.502744 2.523551 3.941529 4.142265 4.867649 30 H 2.162464 3.245551 4.577244 4.669443 5.701190 31 H 2.160521 3.247742 4.575395 4.662822 5.300462 32 H 2.159909 2.676846 4.182044 4.639272 4.959966 33 H 1.092105 2.094793 2.763510 2.404961 3.878231 34 H 2.089159 1.093743 2.211831 3.086894 2.838358 6 7 8 9 10 6 H 0.000000 7 H 1.775404 0.000000 8 H 1.766515 1.769796 0.000000 9 Si 3.870424 3.049591 3.137960 0.000000 10 C 4.621118 3.896573 3.221590 1.894517 0.000000 11 H 5.647053 4.737746 4.234231 2.509237 1.096415 12 H 4.846333 4.505825 3.502675 2.497576 1.096426 13 H 4.324274 3.541844 2.692492 2.526530 1.096145 14 C 5.292995 4.744233 4.846201 1.893155 3.094046 15 H 6.222262 5.482077 5.589027 2.504483 3.285717 16 H 5.441948 4.922491 5.325328 2.514941 4.057391 17 H 5.455772 5.234594 5.028603 2.503040 3.327902 18 C 4.473945 3.004247 3.892827 1.896005 3.103828 19 C 4.958715 3.574729 4.837180 2.879699 4.417684 20 C 5.901077 4.377086 5.825505 4.193833 5.542065 21 C 6.378979 4.676087 6.034339 4.727052 5.675322 22 C 6.019215 4.257911 5.317401 4.209954 4.736449 23 C 5.095933 3.426217 4.211767 2.901737 3.355458 24 H 5.186320 3.626856 3.970510 3.031429 2.827643 25 H 6.705322 4.940783 5.860541 5.057305 5.264976 26 H 7.272828 5.573055 6.988484 5.814111 6.718374 27 H 6.515736 5.123281 6.666532 5.033784 6.518117 28 H 4.943856 3.877407 5.092205 2.994269 4.775830 29 C 4.739418 5.870055 5.079747 5.101074 5.624226 30 H 5.666406 6.646543 5.956920 5.465323 6.042747 31 H 4.945590 6.304633 5.561947 5.969039 6.555662 32 H 4.909461 6.017022 4.930606 5.195765 5.337092 33 H 3.764037 4.636653 4.536457 4.113724 5.329312 34 H 3.169498 3.851401 2.667062 3.147559 3.200042 11 12 13 14 15 11 H 0.000000 12 H 1.766952 0.000000 13 H 1.769886 1.767385 0.000000 14 C 3.320451 3.279771 4.063194 0.000000 15 H 3.138328 3.547241 4.311789 1.096297 0.000000 16 H 4.319921 4.302842 4.940490 1.096599 1.768149 17 H 3.659430 3.140505 4.329653 1.095772 1.775030 18 C 3.310686 4.054279 3.360030 3.086394 3.320865 19 C 4.614206 5.281272 4.736970 3.511079 3.776936 20 C 5.614430 6.492153 5.728435 4.829883 4.943635 21 C 5.617872 6.724444 5.673183 5.635006 5.618568 22 C 4.616167 5.825839 4.595808 5.391739 5.331598 23 C 3.333781 4.438921 3.283368 4.247793 4.270391 24 H 2.729499 3.913993 2.546279 4.514217 4.492889 25 H 5.045726 6.358947 4.975389 6.306779 6.174012 26 H 6.612715 7.779976 6.668436 6.674253 6.611476 27 H 6.608290 7.421154 6.753059 5.435357 5.569319 28 H 5.069864 5.477959 5.234558 3.181990 3.613794 29 C 6.522055 4.985690 6.062236 4.997854 5.949947 30 H 6.825443 5.365352 6.634522 4.968245 5.842718 31 H 7.502319 5.955541 6.893995 5.964201 6.955910 32 H 6.228114 4.556582 5.704604 5.251227 6.117372 33 H 6.215970 5.102211 5.793859 4.039103 5.119631 34 H 4.230755 2.688534 3.408975 3.925115 4.785402 16 17 18 19 20 16 H 0.000000 17 H 1.767025 0.000000 18 C 3.284314 4.044095 0.000000 19 C 3.249413 4.534740 1.408612 0.000000 20 C 4.518097 5.883157 2.447591 1.395107 0.000000 21 C 5.541687 6.690940 2.831229 2.417322 1.396524 22 C 5.571265 6.383524 2.446784 2.782803 2.412856 23 C 4.597752 5.164243 1.406837 2.403416 2.784161 24 H 5.082226 5.292773 2.163919 3.397168 3.871589 25 H 6.573916 7.265419 3.426543 3.870108 3.400175 26 H 6.528263 7.741864 3.918309 3.403641 2.158343 27 H 4.927431 6.469283 3.427829 2.154924 1.087315 28 H 2.617488 4.130556 2.167188 1.088781 2.140722 29 C 5.186929 4.221345 6.796814 7.253776 8.600026 30 H 5.091279 4.071521 7.181876 7.560128 8.922981 31 H 6.050806 5.246579 7.563592 7.937861 9.237647 32 H 5.647932 4.428468 6.985464 7.633714 8.992598 33 H 3.844066 3.664284 5.429908 5.547923 6.816992 34 H 4.507935 3.507501 4.851382 5.710434 7.017953 21 22 23 24 25 21 C 0.000000 22 C 1.395170 0.000000 23 C 2.418303 1.396795 0.000000 24 H 3.394430 2.142672 1.087622 0.000000 25 H 2.156148 1.087322 2.155781 2.460390 0.000000 26 H 1.087080 2.157477 3.404884 4.290430 2.487033 27 H 2.157296 3.399911 3.871460 4.958902 4.301140 28 H 3.394088 3.871359 3.398402 4.310847 4.958677 29 C 9.457439 9.132075 7.873085 7.867314 9.977812 30 H 9.854404 9.588147 8.330236 8.367347 10.471533 31 H 10.122213 9.851829 8.640272 8.666003 10.700542 32 H 9.724172 9.245339 7.926821 7.769945 10.011431 33 H 7.828148 7.761024 6.668228 6.942981 8.712599 34 H 7.562995 6.955187 5.631396 5.415286 7.660017 26 27 28 29 30 26 H 0.000000 27 H 2.487739 0.000000 28 H 4.289426 2.458168 0.000000 29 C 10.502854 9.096611 6.715764 0.000000 30 H 10.901919 9.365567 6.933260 1.098903 0.000000 31 H 11.139878 9.675286 7.363869 1.098785 1.760671 32 H 10.788532 9.592794 7.225030 1.095631 1.774079 33 H 8.817607 7.168248 4.865016 2.212141 2.585204 34 H 8.624718 7.761853 5.562651 2.732089 3.504258 31 32 33 34 31 H 0.000000 32 H 1.774261 0.000000 33 H 2.580335 3.112228 0.000000 34 H 3.498536 2.423843 3.057804 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085326 0.2964426 0.2921835 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.8311152939 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= 0.000610 0.000404 -0.000079 Rot= 1.000000 0.000071 0.000137 0.000203 Ang= 0.03 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943771467 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348462 0.001024918 0.000321539 2 6 0.000574182 -0.001798975 -0.000583155 3 6 -0.000603148 0.001834540 0.000572585 4 1 0.000357047 -0.001053325 -0.000335450 5 6 0.000004883 -0.000000560 -0.000001107 6 1 0.000008765 0.000008456 0.000003110 7 1 0.000006174 0.000000815 -0.000003899 8 1 0.000002925 -0.000007696 -0.000000611 9 14 0.000015798 -0.000001042 0.000003027 10 6 -0.000024192 0.000000469 -0.000003257 11 1 0.000005946 -0.000012827 0.000001411 12 1 0.000003541 -0.000008265 -0.000002267 13 1 0.000008548 -0.000013913 0.000005158 14 6 -0.000015375 0.000012281 -0.000002477 15 1 -0.000004344 -0.000002547 0.000005581 16 1 0.000000174 -0.000000097 0.000009872 17 1 -0.000002082 -0.000010113 0.000006556 18 6 -0.000018291 -0.000012217 -0.000029717 19 6 0.000018687 0.000016107 0.000002597 20 6 -0.000011112 0.000008998 -0.000002154 21 6 -0.000013574 -0.000012695 0.000012874 22 6 0.000012001 0.000009736 0.000000829 23 6 0.000005184 -0.000000232 0.000013973 24 1 -0.000005108 -0.000004944 -0.000005142 25 1 -0.000004749 -0.000002757 -0.000000544 26 1 0.000000255 0.000010199 -0.000001797 27 1 -0.000001619 0.000006761 0.000007306 28 1 -0.000012420 0.000009904 0.000007000 29 6 0.000012494 0.000005251 0.000003975 30 1 0.000000775 -0.000003340 -0.000000286 31 1 0.000005348 -0.000000689 -0.000007712 32 1 0.000002364 -0.000003069 -0.000001723 33 1 0.000007128 0.000004445 0.000006865 34 1 0.000012259 -0.000003579 -0.000002959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834540 RMS 0.000322290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901856 RMS 0.000108599 Search for a local minimum. Step number 3 out of a maximum of 186 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.22D-07 DEPred=-1.08D-06 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 7.8780D-01 1.3195D-01 Trust test= 6.70D-01 RLast= 4.40D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00052 0.00078 0.00148 0.00195 0.00250 Eigenvalues --- 0.00304 0.01181 0.01290 0.01997 0.02032 Eigenvalues --- 0.02061 0.02142 0.02189 0.02376 0.02436 Eigenvalues --- 0.02517 0.02640 0.02710 0.02749 0.03001 Eigenvalues --- 0.03135 0.03504 0.03604 0.03908 0.04156 Eigenvalues --- 0.04712 0.04737 0.04975 0.05265 0.05392 Eigenvalues --- 0.06948 0.07051 0.08349 0.08480 0.11151 Eigenvalues --- 0.11373 0.11562 0.11933 0.12238 0.12697 Eigenvalues --- 0.13084 0.13256 0.13315 0.13539 0.14123 Eigenvalues --- 0.14223 0.14530 0.14923 0.14986 0.15737 Eigenvalues --- 0.15910 0.16015 0.16043 0.16374 0.16409 Eigenvalues --- 0.16682 0.17002 0.17777 0.18639 0.18953 Eigenvalues --- 0.19541 0.19612 0.21450 0.21713 0.22280 Eigenvalues --- 0.27666 0.30397 0.31675 0.32564 0.33420 Eigenvalues --- 0.33663 0.33679 0.33810 0.33831 0.33934 Eigenvalues --- 0.33980 0.34051 0.34058 0.34183 0.34328 Eigenvalues --- 0.34535 0.34642 0.35084 0.35132 0.35149 Eigenvalues --- 0.35274 0.35348 0.35663 0.36522 0.41359 Eigenvalues --- 0.41918 0.46416 0.47093 0.50840 0.67061 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.94461843D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76779 0.23221 Iteration 1 RMS(Cart)= 0.00565274 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52898 -0.00001 0.00001 -0.00001 -0.00001 2.52897 R2 2.83977 -0.00001 -0.00002 -0.00001 -0.00003 2.83974 R3 2.06378 0.00000 0.00000 0.00001 0.00001 2.06378 R4 2.84457 0.00001 -0.00001 0.00001 0.00000 2.84457 R5 2.06688 -0.00001 -0.00001 -0.00001 -0.00001 2.06686 R6 2.08072 0.00001 0.00000 0.00001 0.00001 2.08073 R7 2.91854 0.00001 0.00007 -0.00007 0.00000 2.91854 R8 3.63875 0.00000 -0.00003 0.00008 0.00005 3.63879 R9 2.07293 -0.00001 0.00002 -0.00005 -0.00003 2.07290 R10 2.07040 0.00000 -0.00001 0.00003 0.00002 2.07042 R11 2.07386 0.00001 -0.00002 0.00004 0.00002 2.07388 R12 3.58012 0.00001 -0.00002 0.00012 0.00009 3.58021 R13 3.57754 0.00000 -0.00007 0.00008 0.00001 3.57756 R14 3.58293 -0.00001 0.00004 -0.00011 -0.00007 3.58286 R15 2.07192 0.00000 0.00001 -0.00002 -0.00002 2.07191 R16 2.07194 0.00000 0.00003 -0.00004 -0.00001 2.07194 R17 2.07141 0.00001 -0.00001 0.00004 0.00003 2.07144 R18 2.07170 0.00000 0.00001 -0.00001 0.00000 2.07170 R19 2.07227 0.00000 0.00001 -0.00001 -0.00001 2.07227 R20 2.07071 0.00000 0.00000 -0.00003 -0.00002 2.07068 R21 2.66189 0.00001 -0.00003 0.00005 0.00002 2.66191 R22 2.65854 0.00001 0.00000 0.00007 0.00007 2.65860 R23 2.63637 0.00000 0.00002 -0.00002 0.00000 2.63637 R24 2.05750 0.00000 0.00000 -0.00004 -0.00003 2.05747 R25 2.63905 0.00001 0.00000 -0.00001 -0.00001 2.63904 R26 2.05473 0.00000 -0.00001 0.00001 0.00000 2.05473 R27 2.63649 -0.00001 0.00002 -0.00003 -0.00001 2.63648 R28 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63956 0.00000 -0.00001 0.00000 -0.00001 2.63955 R30 2.05474 0.00000 0.00000 -0.00001 0.00000 2.05474 R31 2.05531 0.00000 0.00000 0.00002 0.00002 2.05533 R32 2.07663 0.00000 0.00001 -0.00002 -0.00001 2.07661 R33 2.07640 0.00001 -0.00001 0.00003 0.00002 2.07642 R34 2.07044 0.00000 0.00002 -0.00002 0.00000 2.07044 A1 2.18533 0.00001 0.00001 0.00006 0.00007 2.18539 A2 2.07200 -0.00002 -0.00008 0.00000 -0.00008 2.07191 A3 2.02586 0.00000 0.00007 -0.00005 0.00002 2.02588 A4 2.20215 -0.00001 -0.00027 0.00025 -0.00002 2.20213 A5 2.06063 0.00002 0.00001 0.00006 0.00007 2.06070 A6 2.02006 0.00000 0.00025 -0.00030 -0.00005 2.02001 A7 1.88906 0.00000 -0.00009 0.00027 0.00018 1.88925 A8 1.94601 -0.00009 0.00012 -0.00010 0.00002 1.94603 A9 1.93203 0.00011 0.00009 0.00012 0.00021 1.93225 A10 1.89646 -0.00031 0.00023 -0.00033 -0.00009 1.89637 A11 1.83407 0.00032 -0.00020 0.00011 -0.00009 1.83399 A12 1.96112 -0.00002 -0.00017 -0.00006 -0.00024 1.96088 A13 1.93563 0.00000 -0.00002 0.00005 0.00003 1.93566 A14 1.94576 0.00000 0.00000 0.00004 0.00004 1.94580 A15 1.94250 0.00001 0.00000 0.00002 0.00002 1.94252 A16 1.88743 0.00000 -0.00005 0.00000 -0.00006 1.88737 A17 1.87140 0.00000 0.00001 -0.00004 -0.00003 1.87138 A18 1.87812 0.00000 0.00007 -0.00008 -0.00001 1.87811 A19 1.92312 -0.00001 -0.00014 0.00004 -0.00010 1.92301 A20 1.90452 0.00001 0.00024 0.00001 0.00025 1.90477 A21 1.90144 0.00000 -0.00004 -0.00004 -0.00009 1.90135 A22 1.91194 0.00000 -0.00006 -0.00001 -0.00008 1.91186 A23 1.91877 0.00000 0.00000 0.00001 0.00001 1.91878 A24 1.90384 -0.00001 0.00001 0.00000 0.00002 1.90386 A25 1.94149 0.00000 -0.00004 -0.00004 -0.00008 1.94141 A26 1.92644 0.00000 -0.00005 0.00009 0.00004 1.92648 A27 1.96433 0.00000 0.00019 -0.00022 -0.00003 1.96431 A28 1.87399 0.00001 -0.00003 0.00020 0.00017 1.87416 A29 1.87887 0.00000 0.00002 -0.00009 -0.00007 1.87879 A30 1.87499 0.00000 -0.00011 0.00009 -0.00002 1.87497 A31 1.93705 0.00000 0.00001 -0.00002 -0.00001 1.93704 A32 1.95035 -0.00001 0.00016 0.00000 0.00017 1.95052 A33 1.93567 -0.00001 -0.00008 -0.00008 -0.00017 1.93550 A34 1.87577 0.00000 0.00000 0.00001 0.00002 1.87578 A35 1.88745 0.00001 -0.00001 0.00006 0.00005 1.88751 A36 1.87469 0.00001 -0.00010 0.00004 -0.00006 1.87463 A37 2.10370 0.00001 0.00000 0.00023 0.00023 2.10393 A38 2.13352 -0.00001 -0.00003 -0.00017 -0.00020 2.13332 A39 2.04592 0.00000 0.00003 -0.00006 -0.00004 2.04588 A40 2.12255 0.00000 0.00001 -0.00002 -0.00002 2.12253 A41 2.09191 0.00000 0.00001 -0.00006 -0.00005 2.09186 A42 2.06872 0.00001 -0.00002 0.00009 0.00007 2.06879 A43 2.09396 0.00000 -0.00003 0.00006 0.00004 2.09400 A44 2.09371 0.00000 0.00003 -0.00003 0.00000 2.09371 A45 2.09551 -0.00001 -0.00001 -0.00003 -0.00004 2.09547 A46 2.08751 0.00000 0.00001 -0.00001 0.00000 2.08751 A47 2.09755 -0.00001 0.00004 -0.00010 -0.00006 2.09749 A48 2.09813 0.00001 -0.00005 0.00011 0.00005 2.09818 A49 2.09495 0.00000 0.00001 -0.00003 -0.00003 2.09493 A50 2.09562 0.00001 -0.00007 0.00013 0.00006 2.09567 A51 2.09262 0.00000 0.00006 -0.00010 -0.00003 2.09259 A52 2.12148 0.00000 -0.00002 0.00007 0.00004 2.12152 A53 2.09075 -0.00001 0.00001 -0.00005 -0.00004 2.09070 A54 2.07095 0.00000 0.00002 -0.00002 0.00000 2.07095 A55 1.94603 0.00000 0.00000 0.00001 0.00001 1.94604 A56 1.94342 0.00000 0.00006 -0.00008 -0.00002 1.94340 A57 1.94595 0.00000 -0.00003 0.00004 0.00001 1.94596 A58 1.85842 0.00000 0.00002 -0.00004 -0.00002 1.85840 A59 1.88288 0.00000 -0.00006 0.00008 0.00002 1.88291 A60 1.88331 0.00000 0.00000 -0.00001 -0.00001 1.88330 D1 3.13607 0.00023 0.00009 -0.00018 -0.00009 3.13599 D2 0.02381 -0.00023 0.00002 -0.00007 -0.00005 0.02376 D3 -0.00845 0.00023 0.00020 -0.00022 -0.00002 -0.00847 D4 -3.12072 -0.00023 0.00013 -0.00011 0.00003 -3.12070 D5 2.09842 0.00000 0.00044 -0.00042 0.00002 2.09844 D6 -2.11180 0.00000 0.00051 -0.00052 -0.00001 -2.11181 D7 -0.00732 0.00000 0.00053 -0.00056 -0.00003 -0.00735 D8 -1.04030 0.00000 0.00033 -0.00038 -0.00005 -1.04035 D9 1.03265 0.00000 0.00040 -0.00048 -0.00008 1.03257 D10 3.13714 0.00000 0.00042 -0.00052 -0.00010 3.13704 D11 0.00000 -0.00090 0.00000 0.00000 0.00000 0.00000 D12 -2.08497 -0.00047 -0.00030 0.00028 -0.00001 -2.08498 D13 2.00136 -0.00046 -0.00024 0.00035 0.00012 2.00148 D14 3.11286 -0.00045 0.00006 -0.00010 -0.00004 3.11282 D15 1.02790 -0.00002 -0.00024 0.00018 -0.00006 1.02784 D16 -1.16896 -0.00001 -0.00017 0.00025 0.00008 -1.16888 D17 1.03866 -0.00010 0.00012 0.00061 0.00072 1.03939 D18 -3.14027 -0.00011 0.00003 0.00066 0.00070 -3.13957 D19 -1.04316 -0.00010 0.00012 0.00061 0.00073 -1.04244 D20 -1.04191 0.00015 0.00000 0.00054 0.00054 -1.04136 D21 1.06234 0.00014 -0.00008 0.00060 0.00052 1.06286 D22 -3.12374 0.00015 0.00001 0.00054 0.00055 -3.12319 D23 -3.06381 -0.00004 0.00020 0.00064 0.00085 -3.06296 D24 -0.95956 -0.00004 0.00012 0.00070 0.00082 -0.95874 D25 1.13755 -0.00004 0.00021 0.00064 0.00085 1.13840 D26 1.07143 -0.00009 0.00128 0.00037 0.00166 1.07309 D27 -1.02844 -0.00010 0.00130 0.00036 0.00166 -1.02678 D28 -3.10541 -0.00009 0.00117 0.00037 0.00155 -3.10386 D29 3.10707 0.00015 0.00112 0.00081 0.00193 3.10900 D30 1.00719 0.00014 0.00114 0.00080 0.00193 1.00913 D31 -1.06977 0.00015 0.00101 0.00081 0.00182 -1.06795 D32 -1.11694 -0.00004 0.00118 0.00046 0.00164 -1.11530 D33 3.06637 -0.00004 0.00120 0.00044 0.00164 3.06802 D34 0.98941 -0.00004 0.00107 0.00046 0.00153 0.99094 D35 3.12004 -0.00001 0.00000 -0.00132 -0.00132 3.11872 D36 -1.08476 0.00000 -0.00010 -0.00104 -0.00114 -1.08590 D37 1.00986 0.00000 -0.00013 -0.00102 -0.00115 1.00870 D38 -1.06774 0.00000 0.00016 -0.00130 -0.00113 -1.06888 D39 1.01064 0.00000 0.00007 -0.00101 -0.00095 1.00970 D40 3.10526 0.00001 0.00003 -0.00099 -0.00096 3.10430 D41 1.02413 0.00000 0.00014 -0.00130 -0.00116 1.02297 D42 3.10252 0.00000 0.00004 -0.00101 -0.00097 3.10154 D43 -1.08606 0.00000 0.00001 -0.00099 -0.00099 -1.08704 D44 3.11045 0.00000 -0.00016 0.00035 0.00019 3.11064 D45 -1.07922 0.00000 -0.00004 0.00035 0.00031 -1.07891 D46 1.01198 0.00000 -0.00011 0.00034 0.00024 1.01222 D47 1.00373 0.00000 -0.00010 0.00030 0.00021 1.00393 D48 3.09724 0.00000 0.00003 0.00030 0.00033 3.09757 D49 -1.09475 0.00000 -0.00004 0.00030 0.00026 -1.09449 D50 -1.09727 0.00000 -0.00007 0.00030 0.00024 -1.09703 D51 0.99625 0.00000 0.00006 0.00030 0.00036 0.99661 D52 3.08745 0.00000 -0.00001 0.00030 0.00029 3.08773 D53 1.20207 0.00001 0.00391 0.00434 0.00825 1.21032 D54 -1.92863 0.00001 0.00411 0.00453 0.00864 -1.91999 D55 -2.97210 0.00001 0.00372 0.00436 0.00807 -2.96403 D56 0.18038 0.00000 0.00391 0.00455 0.00847 0.18885 D57 -0.87531 0.00000 0.00365 0.00435 0.00799 -0.86732 D58 2.27717 0.00000 0.00384 0.00454 0.00839 2.28555 D59 -3.12983 0.00000 0.00023 0.00034 0.00056 -3.12927 D60 0.01526 0.00000 0.00030 0.00042 0.00072 0.01598 D61 0.00141 0.00000 0.00004 0.00015 0.00019 0.00159 D62 -3.13669 0.00001 0.00012 0.00023 0.00034 -3.13635 D63 3.13122 0.00000 -0.00023 -0.00033 -0.00057 3.13065 D64 -0.01353 0.00000 -0.00029 -0.00032 -0.00061 -0.01414 D65 0.00017 0.00000 -0.00004 -0.00014 -0.00019 -0.00001 D66 3.13861 0.00000 -0.00010 -0.00013 -0.00023 3.13838 D67 -0.00168 0.00000 0.00000 -0.00006 -0.00006 -0.00173 D68 -3.14099 0.00000 0.00005 -0.00006 -0.00001 -3.14100 D69 3.13646 0.00000 -0.00008 -0.00014 -0.00021 3.13625 D70 -0.00285 0.00000 -0.00003 -0.00014 -0.00017 -0.00301 D71 0.00033 0.00000 -0.00004 -0.00004 -0.00008 0.00025 D72 -3.14013 0.00000 0.00000 0.00006 0.00006 -3.14006 D73 3.13964 0.00000 -0.00009 -0.00004 -0.00013 3.13952 D74 -0.00082 0.00000 -0.00005 0.00006 0.00002 -0.00080 D75 0.00121 0.00000 0.00003 0.00005 0.00008 0.00129 D76 -3.13953 0.00000 0.00006 0.00007 0.00014 -3.13940 D77 -3.14151 0.00000 -0.00001 -0.00006 -0.00006 -3.14158 D78 0.00093 0.00000 0.00002 -0.00003 -0.00001 0.00092 D79 -0.00147 0.00000 0.00001 0.00005 0.00005 -0.00142 D80 -3.13995 0.00000 0.00006 0.00004 0.00010 -3.13985 D81 3.13927 0.00000 -0.00002 0.00002 0.00000 3.13927 D82 0.00079 0.00000 0.00003 0.00001 0.00005 0.00084 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.026631 0.001800 NO RMS Displacement 0.005653 0.001200 NO Predicted change in Energy=-1.590689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088540 0.449850 -0.122459 2 6 0 0.165810 0.069205 1.158211 3 6 0 1.375546 0.181274 2.046948 4 1 0 2.192275 0.632317 1.462248 5 6 0 1.836402 -1.203237 2.552903 6 1 0 2.091395 -1.861728 1.713484 7 1 0 2.715681 -1.121220 3.201381 8 1 0 1.045213 -1.701173 3.127777 9 14 0 1.049791 1.416246 3.487967 10 6 0 -0.383957 0.802198 4.563463 11 1 0 -0.569333 1.481620 5.403777 12 1 0 -1.307502 0.749646 3.974867 13 1 0 -0.201217 -0.196199 4.977441 14 6 0 0.618617 3.112429 2.766088 15 1 0 0.396164 3.832796 3.561984 16 1 0 1.443681 3.522845 2.171655 17 1 0 -0.256929 3.047055 2.110471 18 6 0 2.623346 1.569753 4.534419 19 6 0 3.768021 2.206930 4.016788 20 6 0 4.942166 2.319454 4.761802 21 6 0 5.001093 1.795085 6.054797 22 6 0 3.881232 1.160343 6.592847 23 6 0 2.710410 1.050578 5.839091 24 1 0 1.850263 0.552859 6.281093 25 1 0 3.918042 0.751141 7.599558 26 1 0 5.913877 1.882197 6.638733 27 1 0 5.809906 2.817331 4.335885 28 1 0 3.746461 2.628566 3.013212 29 6 0 -1.129898 0.321492 -0.992587 30 1 0 -1.464691 1.300146 -1.363699 31 1 0 -0.925262 -0.294638 -1.879074 32 1 0 -1.964477 -0.135952 -0.449788 33 1 0 0.968958 0.893989 -0.591824 34 1 0 -0.715749 -0.392568 1.611951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338274 0.000000 3 C 2.536699 1.505282 0.000000 4 H 2.640130 2.125111 1.101073 0.000000 5 C 3.597955 2.520943 1.544426 2.164586 0.000000 6 H 3.567283 2.782932 2.190318 2.508696 1.096930 7 H 4.518632 3.477570 2.196626 2.524565 1.095618 8 H 4.013247 2.790479 2.195659 3.087866 1.097452 9 Si 3.859158 2.832614 1.925567 2.454252 2.890466 10 C 4.722845 3.526367 3.132770 4.035265 3.604736 11 H 5.660091 4.534334 4.091669 4.887069 4.596031 12 H 4.338996 3.250722 3.352411 4.309925 3.964829 13 H 5.148816 3.845993 3.349097 4.332646 3.323312 14 C 3.964091 3.471530 3.111555 3.213620 4.489257 15 H 5.011394 4.471666 4.072853 4.228234 5.334244 16 H 4.067267 3.819379 3.344591 3.069006 4.757671 17 H 3.442499 3.154853 3.298744 3.499964 4.758441 18 C 5.419034 4.437331 3.110047 3.240809 3.497879 19 C 5.810273 5.071219 3.702363 3.389404 4.183700 20 C 7.135062 6.392423 4.966189 4.614693 5.189832 21 C 8.006330 7.094729 5.640198 5.507540 5.591821 22 C 7.744975 6.673096 5.282257 5.427194 5.107737 23 C 6.540271 5.417445 4.113137 4.427206 4.079534 24 H 6.642270 5.414353 4.276847 4.831620 4.121100 25 H 8.624697 7.485668 6.133556 6.376438 5.798408 26 H 9.038799 8.146370 6.676383 6.496809 6.545205 27 H 7.629929 7.036023 5.643720 5.110707 5.927286 28 H 5.287686 4.776236 3.541772 2.967490 4.306150 29 C 1.502728 2.523577 3.941533 4.142422 4.867673 30 H 2.162454 3.245579 4.577263 4.669622 5.701221 31 H 2.160499 3.247757 4.575353 4.662909 5.300450 32 H 2.159904 2.676915 4.182113 4.639472 4.960034 33 H 1.092108 2.094741 2.763403 2.405034 3.878160 34 H 2.089192 1.093736 2.211794 3.086973 2.838319 6 7 8 9 10 6 H 0.000000 7 H 1.775364 0.000000 8 H 1.766493 1.769809 0.000000 9 Si 3.870251 3.048944 3.138162 0.000000 10 C 4.620200 3.893914 3.220340 1.894566 0.000000 11 H 5.645858 4.734621 4.232861 2.509216 1.096406 12 H 4.846197 4.503822 3.501334 2.497650 1.096422 13 H 4.322438 3.538127 2.690686 2.526565 1.096161 14 C 5.293325 4.744570 4.845985 1.893161 3.094007 15 H 6.222408 5.482013 5.588793 2.504479 3.285737 16 H 5.442708 4.923988 5.325722 2.515071 4.057453 17 H 5.456040 5.234597 5.027540 2.502908 3.327565 18 C 4.473891 3.004472 3.894625 1.895970 3.103845 19 C 4.966916 3.584535 4.845338 2.879863 4.417132 20 C 5.907742 4.385247 5.832815 4.193927 5.541570 21 C 6.378528 4.676530 6.036577 4.727042 5.675268 22 C 6.012038 4.250421 5.313943 4.209848 4.736930 23 C 5.087763 3.416760 4.206690 2.901577 3.356192 24 H 5.172178 3.610557 3.958810 3.031130 2.829163 25 H 6.693996 4.929034 5.853531 5.057115 5.265708 26 H 7.272305 5.573542 6.990798 5.814101 6.718323 27 H 6.526706 5.135515 6.676728 5.033954 6.517399 28 H 4.958960 3.893433 5.104558 2.994519 4.774857 29 C 4.739831 5.870201 5.079338 5.101460 5.626473 30 H 5.666767 6.646689 5.956584 5.465781 6.045427 31 H 4.945955 6.304817 5.561445 5.969346 6.557618 32 H 4.910005 6.017114 4.930225 5.196253 5.339556 33 H 3.764079 4.636864 4.536090 4.113876 5.330646 34 H 3.169984 3.851225 2.666677 3.147758 3.201403 11 12 13 14 15 11 H 0.000000 12 H 1.767049 0.000000 13 H 1.769844 1.767383 0.000000 14 C 3.320868 3.279303 4.063155 0.000000 15 H 3.138856 3.546655 4.311981 1.096295 0.000000 16 H 4.320352 4.302466 4.940588 1.096596 1.768156 17 H 3.659788 3.139707 4.329124 1.095759 1.775051 18 C 3.310098 4.054286 3.360507 3.086387 3.320743 19 C 4.611123 5.280754 4.738431 3.507553 3.770903 20 C 5.611659 6.491680 5.729695 4.827501 4.939221 21 C 5.617092 6.724390 5.673618 5.635344 5.618875 22 C 4.617860 5.826272 4.595229 5.394384 5.336088 23 C 3.336466 4.439538 3.282448 4.250903 4.275709 24 H 2.736188 3.915211 2.543456 4.519249 4.501771 25 H 5.048919 6.359614 4.974057 6.310651 6.180795 26 H 6.611927 7.779920 6.668883 6.674626 6.611836 27 H 6.604483 7.420454 6.754743 5.431466 5.562256 28 H 5.065211 5.477012 5.236569 3.174682 3.602195 29 C 6.524845 4.989034 6.063966 4.997427 5.949977 30 H 6.828860 5.369176 6.636676 4.967865 5.842897 31 H 7.504779 5.958630 6.895341 5.963992 6.956076 32 H 6.231147 4.559986 5.706797 5.250354 6.117017 33 H 6.217627 5.104681 5.794353 4.039776 5.120429 34 H 4.232253 2.690390 3.410253 3.923974 4.784629 16 17 18 19 20 16 H 0.000000 17 H 1.766974 0.000000 18 C 3.284635 4.043999 0.000000 19 C 3.246337 4.532117 1.408623 0.000000 20 C 4.516238 5.881288 2.447588 1.395107 0.000000 21 C 5.542483 6.691183 2.831255 2.417346 1.396521 22 C 5.574048 6.385589 2.446839 2.782847 2.412851 23 C 4.600738 5.166587 1.406873 2.403430 2.784122 24 H 5.086610 5.296731 2.163932 3.397179 3.871559 25 H 6.577760 7.268540 3.426578 3.870150 3.400190 26 H 6.529101 7.742151 3.918336 3.403637 2.158307 27 H 4.923977 6.466198 3.427832 2.154925 1.087317 28 H 2.609741 4.125192 2.167151 1.088764 2.140754 29 C 5.185016 4.221343 6.796527 7.255228 8.600861 30 H 5.088983 4.071884 7.181401 7.559972 8.922363 31 H 6.049254 5.246909 7.563165 7.940148 9.239125 32 H 5.645733 4.427435 6.985690 7.635505 8.993965 33 H 3.843573 3.666182 5.428814 5.549583 6.817598 34 H 4.506314 3.505716 4.851915 5.713566 7.020587 21 22 23 24 25 21 C 0.000000 22 C 1.395165 0.000000 23 C 2.418274 1.396789 0.000000 24 H 3.394417 2.142676 1.087632 0.000000 25 H 2.156178 1.087321 2.155756 2.460361 0.000000 26 H 1.087081 2.157505 3.404882 4.290455 2.487132 27 H 2.157272 3.399893 3.871423 4.958875 4.301145 28 H 3.394117 3.871386 3.398388 4.310821 4.958702 29 C 9.456540 9.129836 7.870918 7.863925 9.974530 30 H 9.853193 9.586712 8.329101 8.366015 10.469727 31 H 10.121015 9.848492 8.637001 8.660838 10.695593 32 H 9.724078 9.243992 7.925428 7.767333 10.009142 33 H 7.826088 7.757047 6.664370 6.937583 8.707252 34 H 7.563531 6.953639 5.629383 5.411021 7.657123 26 27 28 29 30 26 H 0.000000 27 H 2.487649 0.000000 28 H 4.289424 2.458230 0.000000 29 C 10.501791 9.098500 6.719219 0.000000 30 H 10.900503 9.365194 6.933842 1.098897 0.000000 31 H 11.138468 9.678458 7.369165 1.098796 1.760663 32 H 10.788351 9.595080 7.228399 1.095631 1.774090 33 H 8.815312 7.170518 4.870274 2.212140 2.585228 34 H 8.625256 7.765786 5.567954 2.732218 3.504381 31 32 33 34 31 H 0.000000 32 H 1.774262 0.000000 33 H 2.580294 3.112233 0.000000 34 H 3.498677 2.424033 3.057792 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2077476 0.2963805 0.2923055 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.8244599478 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000179 -0.000002 -0.000021 Rot= 1.000000 -0.000027 -0.000047 -0.000071 Ang= -0.01 deg. ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.943771625 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332828 0.001027414 0.000322682 2 6 0.000585486 -0.001800993 -0.000570720 3 6 -0.000593208 0.001837062 0.000573408 4 1 0.000343450 -0.001046667 -0.000335500 5 6 0.000000849 -0.000006139 0.000007703 6 1 0.000009105 0.000003904 -0.000005781 7 1 0.000006475 0.000002931 -0.000004875 8 1 0.000007010 -0.000000731 -0.000005412 9 14 -0.000000812 0.000002318 -0.000004826 10 6 0.000003911 -0.000010002 -0.000000191 11 1 -0.000001476 -0.000008290 0.000000224 12 1 -0.000001207 -0.000009317 -0.000001582 13 1 0.000001024 -0.000007616 -0.000002995 14 6 -0.000002527 0.000000448 0.000003495 15 1 -0.000008266 -0.000002484 0.000004980 16 1 -0.000006032 0.000001192 0.000004698 17 1 -0.000005611 -0.000004529 0.000003771 18 6 -0.000002414 -0.000000571 0.000000583 19 6 -0.000003835 0.000003451 0.000004549 20 6 -0.000004180 0.000008940 -0.000001524 21 6 -0.000003665 0.000000882 0.000006765 22 6 -0.000000632 0.000001132 -0.000000723 23 6 0.000000725 -0.000002427 0.000002119 24 1 -0.000000775 -0.000004114 -0.000002741 25 1 -0.000000075 -0.000001385 0.000000511 26 1 -0.000001995 0.000005882 0.000001988 27 1 -0.000004286 0.000007944 0.000006243 28 1 -0.000004623 0.000004272 0.000001217 29 6 0.000010544 -0.000003050 -0.000002576 30 1 -0.000001821 0.000000429 -0.000000120 31 1 0.000003618 0.000002265 -0.000002449 32 1 0.000001446 -0.000001554 -0.000001473 33 1 0.000003284 0.000004763 0.000002245 34 1 0.000003338 -0.000005363 -0.000003692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837062 RMS 0.000321848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898688 RMS 0.000108120 Search for a local minimum. Step number 4 out of a maximum of 186 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-07 DEPred=-1.59D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 2.14D-02 DXMaxT set to 4.68D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00056 0.00078 0.00145 0.00192 0.00250 Eigenvalues --- 0.00303 0.01178 0.01278 0.01994 0.02041 Eigenvalues --- 0.02064 0.02142 0.02190 0.02377 0.02439 Eigenvalues --- 0.02517 0.02640 0.02708 0.02748 0.03005 Eigenvalues --- 0.03145 0.03501 0.03605 0.03911 0.04175 Eigenvalues --- 0.04709 0.04749 0.04979 0.05268 0.05392 Eigenvalues --- 0.06954 0.07056 0.08340 0.08476 0.11186 Eigenvalues --- 0.11344 0.11582 0.11962 0.12232 0.12663 Eigenvalues --- 0.13097 0.13202 0.13347 0.13532 0.14074 Eigenvalues --- 0.14204 0.14522 0.14898 0.14987 0.15728 Eigenvalues --- 0.15909 0.15987 0.16027 0.16387 0.16423 Eigenvalues --- 0.16687 0.17004 0.17785 0.18633 0.18943 Eigenvalues --- 0.19544 0.19584 0.21447 0.21713 0.22281 Eigenvalues --- 0.27735 0.30389 0.31673 0.32561 0.33423 Eigenvalues --- 0.33665 0.33686 0.33810 0.33830 0.33934 Eigenvalues --- 0.33985 0.34045 0.34059 0.34181 0.34329 Eigenvalues --- 0.34528 0.34643 0.35084 0.35133 0.35149 Eigenvalues --- 0.35276 0.35345 0.35661 0.36528 0.41361 Eigenvalues --- 0.41922 0.46404 0.47093 0.50836 0.67062 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.63136853D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89088 0.06897 0.04016 Iteration 1 RMS(Cart)= 0.00041057 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R2 2.83974 0.00000 0.00000 -0.00001 -0.00001 2.83973 R3 2.06378 0.00000 0.00000 0.00000 0.00000 2.06379 R4 2.84457 0.00000 0.00000 -0.00001 -0.00001 2.84456 R5 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R6 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 R7 2.91854 0.00001 0.00001 0.00001 0.00003 2.91857 R8 3.63879 0.00000 -0.00001 0.00000 -0.00001 3.63878 R9 2.07290 0.00000 0.00001 0.00000 0.00000 2.07290 R10 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R11 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07388 R12 3.58021 0.00000 -0.00001 0.00001 0.00000 3.58021 R13 3.57756 0.00000 -0.00001 0.00001 0.00000 3.57755 R14 3.58286 0.00000 0.00001 -0.00001 0.00000 3.58287 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07194 0.00000 0.00001 0.00000 0.00001 2.07194 R17 2.07144 0.00000 -0.00001 0.00000 0.00000 2.07144 R18 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R19 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R20 2.07068 0.00000 0.00000 0.00000 0.00000 2.07069 R21 2.66191 0.00000 -0.00001 0.00001 0.00000 2.66191 R22 2.65860 0.00000 -0.00001 0.00000 0.00000 2.65860 R23 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R24 2.05747 0.00000 0.00000 0.00000 0.00001 2.05747 R25 2.63904 0.00000 0.00000 0.00001 0.00001 2.63905 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63648 0.00000 0.00000 -0.00001 0.00000 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R32 2.07661 0.00000 0.00000 0.00000 0.00000 2.07662 R33 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 R34 2.07044 0.00000 0.00000 0.00000 0.00001 2.07045 A1 2.18539 0.00000 -0.00001 0.00002 0.00001 2.18540 A2 2.07191 0.00000 0.00000 -0.00003 -0.00003 2.07188 A3 2.02588 0.00000 0.00001 0.00001 0.00002 2.02589 A4 2.20213 -0.00001 -0.00004 -0.00002 -0.00006 2.20207 A5 2.06070 0.00001 -0.00001 0.00003 0.00002 2.06072 A6 2.02001 0.00000 0.00005 -0.00001 0.00004 2.02005 A7 1.88925 0.00000 -0.00003 0.00002 -0.00002 1.88923 A8 1.94603 -0.00010 0.00002 0.00000 0.00002 1.94605 A9 1.93225 0.00011 -0.00001 0.00003 0.00002 1.93227 A10 1.89637 -0.00031 0.00005 0.00001 0.00006 1.89643 A11 1.83399 0.00032 -0.00002 -0.00001 -0.00004 1.83395 A12 1.96088 -0.00001 0.00000 -0.00004 -0.00005 1.96083 A13 1.93566 0.00000 -0.00001 0.00000 -0.00001 1.93565 A14 1.94580 0.00000 0.00000 0.00000 0.00000 1.94579 A15 1.94252 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.88737 0.00000 0.00000 -0.00001 -0.00002 1.88735 A17 1.87138 0.00000 0.00000 0.00001 0.00001 1.87139 A18 1.87811 0.00000 0.00001 0.00001 0.00002 1.87813 A19 1.92301 0.00000 -0.00001 -0.00002 -0.00003 1.92299 A20 1.90477 0.00000 0.00001 0.00004 0.00005 1.90482 A21 1.90135 0.00000 0.00000 -0.00003 -0.00003 1.90132 A22 1.91186 0.00000 0.00000 0.00002 0.00002 1.91188 A23 1.91878 0.00000 0.00000 0.00000 0.00000 1.91878 A24 1.90386 0.00000 0.00000 -0.00001 -0.00001 1.90385 A25 1.94141 0.00000 0.00000 0.00001 0.00001 1.94142 A26 1.92648 0.00000 -0.00001 0.00001 0.00000 1.92648 A27 1.96431 0.00000 0.00004 -0.00004 0.00000 1.96431 A28 1.87416 0.00000 -0.00002 0.00001 -0.00001 1.87415 A29 1.87879 0.00000 0.00001 0.00000 0.00001 1.87880 A30 1.87497 0.00000 -0.00002 0.00001 -0.00001 1.87496 A31 1.93704 0.00000 0.00000 0.00000 0.00000 1.93704 A32 1.95052 0.00000 0.00001 -0.00002 -0.00001 1.95051 A33 1.93550 0.00000 0.00000 -0.00001 -0.00001 1.93549 A34 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A35 1.88751 0.00000 -0.00001 0.00000 0.00000 1.88750 A36 1.87463 0.00000 -0.00001 0.00003 0.00002 1.87464 A37 2.10393 0.00000 -0.00003 0.00001 -0.00002 2.10391 A38 2.13332 0.00000 0.00002 0.00000 0.00002 2.13334 A39 2.04588 0.00000 0.00001 -0.00001 0.00000 2.04588 A40 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A41 2.09186 0.00000 0.00001 -0.00002 -0.00001 2.09185 A42 2.06879 0.00000 -0.00001 0.00002 0.00001 2.06880 A43 2.09400 0.00000 -0.00001 0.00001 0.00000 2.09400 A44 2.09371 0.00000 0.00001 0.00001 0.00002 2.09373 A45 2.09547 0.00000 0.00000 -0.00002 -0.00001 2.09546 A46 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A47 2.09749 0.00000 0.00001 -0.00002 -0.00001 2.09749 A48 2.09818 0.00000 -0.00002 0.00002 0.00001 2.09819 A49 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A50 2.09567 0.00000 -0.00002 0.00001 -0.00001 2.09567 A51 2.09259 0.00000 0.00001 -0.00001 0.00000 2.09259 A52 2.12152 0.00000 -0.00001 0.00001 0.00000 2.12152 A53 2.09070 0.00000 0.00001 -0.00002 -0.00001 2.09069 A54 2.07095 0.00000 0.00000 0.00001 0.00001 2.07097 A55 1.94604 0.00000 0.00000 0.00001 0.00001 1.94605 A56 1.94340 0.00000 0.00001 0.00000 0.00001 1.94341 A57 1.94596 0.00000 -0.00001 0.00000 0.00000 1.94596 A58 1.85840 0.00000 0.00001 0.00000 0.00000 1.85840 A59 1.88291 0.00000 -0.00001 -0.00001 -0.00002 1.88289 A60 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 D1 3.13599 0.00023 0.00003 -0.00008 -0.00006 3.13593 D2 0.02376 -0.00023 0.00001 0.00000 0.00001 0.02377 D3 -0.00847 0.00023 0.00004 -0.00007 -0.00003 -0.00850 D4 -3.12070 -0.00023 0.00002 0.00001 0.00004 -3.12066 D5 2.09844 0.00000 0.00007 0.00005 0.00013 2.09857 D6 -2.11181 0.00000 0.00009 0.00006 0.00014 -2.11167 D7 -0.00735 0.00000 0.00010 0.00006 0.00015 -0.00719 D8 -1.04035 0.00000 0.00006 0.00004 0.00010 -1.04025 D9 1.03257 0.00000 0.00008 0.00004 0.00012 1.03269 D10 3.13704 0.00000 0.00008 0.00004 0.00013 3.13717 D11 0.00000 -0.00090 0.00000 0.00000 0.00000 0.00000 D12 -2.08498 -0.00047 -0.00005 -0.00003 -0.00008 -2.08506 D13 2.00148 -0.00046 -0.00005 0.00001 -0.00004 2.00144 D14 3.11282 -0.00045 0.00002 -0.00008 -0.00006 3.11276 D15 1.02784 -0.00002 -0.00004 -0.00011 -0.00014 1.02770 D16 -1.16888 -0.00001 -0.00004 -0.00007 -0.00011 -1.16899 D17 1.03939 -0.00010 -0.00006 0.00007 0.00001 1.03940 D18 -3.13957 -0.00010 -0.00007 0.00005 -0.00002 -3.13959 D19 -1.04244 -0.00010 -0.00006 0.00006 0.00000 -1.04243 D20 -1.04136 0.00015 -0.00006 0.00004 -0.00002 -1.04138 D21 1.06286 0.00015 -0.00007 0.00002 -0.00005 1.06281 D22 -3.12319 0.00015 -0.00006 0.00003 -0.00003 -3.12321 D23 -3.06296 -0.00004 -0.00006 0.00007 0.00001 -3.06295 D24 -0.95874 -0.00004 -0.00007 0.00005 -0.00002 -0.95875 D25 1.13840 -0.00004 -0.00006 0.00006 0.00000 1.13841 D26 1.07309 -0.00009 0.00004 0.00016 0.00020 1.07329 D27 -1.02678 -0.00010 0.00004 0.00012 0.00017 -1.02662 D28 -3.10386 -0.00010 0.00003 0.00013 0.00017 -3.10369 D29 3.10900 0.00014 -0.00002 0.00019 0.00017 3.10917 D30 1.00913 0.00014 -0.00001 0.00015 0.00014 1.00926 D31 -1.06795 0.00014 -0.00002 0.00016 0.00014 -1.06781 D32 -1.11530 -0.00004 0.00003 0.00018 0.00020 -1.11510 D33 3.06802 -0.00004 0.00003 0.00014 0.00017 3.06818 D34 0.99094 -0.00004 0.00002 0.00015 0.00017 0.99111 D35 3.11872 0.00000 0.00014 -0.00007 0.00007 3.11879 D36 -1.08590 0.00000 0.00011 -0.00004 0.00007 -1.08583 D37 1.00870 0.00000 0.00010 -0.00005 0.00006 1.00876 D38 -1.06888 0.00000 0.00015 -0.00003 0.00013 -1.06875 D39 1.00970 0.00000 0.00012 0.00001 0.00012 1.00982 D40 3.10430 0.00000 0.00011 0.00000 0.00011 3.10441 D41 1.02297 0.00000 0.00015 -0.00003 0.00012 1.02310 D42 3.10154 0.00000 0.00011 0.00001 0.00012 3.10166 D43 -1.08704 0.00000 0.00011 0.00000 0.00011 -1.08693 D44 3.11064 0.00000 -0.00005 -0.00004 -0.00008 3.11055 D45 -1.07891 0.00000 -0.00004 -0.00004 -0.00008 -1.07899 D46 1.01222 0.00000 -0.00004 -0.00003 -0.00007 1.01214 D47 1.00393 0.00000 -0.00004 -0.00005 -0.00009 1.00384 D48 3.09757 0.00000 -0.00003 -0.00006 -0.00009 3.09748 D49 -1.09449 0.00000 -0.00004 -0.00005 -0.00008 -1.09457 D50 -1.09703 0.00000 -0.00004 -0.00006 -0.00009 -1.09712 D51 0.99661 0.00000 -0.00003 -0.00007 -0.00009 0.99652 D52 3.08773 0.00000 -0.00003 -0.00005 -0.00008 3.08765 D53 1.21032 0.00000 -0.00022 -0.00026 -0.00048 1.20984 D54 -1.91999 0.00000 -0.00023 -0.00032 -0.00055 -1.92054 D55 -2.96403 0.00000 -0.00024 -0.00029 -0.00053 -2.96456 D56 0.18885 0.00000 -0.00025 -0.00036 -0.00060 0.18824 D57 -0.86732 0.00000 -0.00024 -0.00028 -0.00052 -0.86784 D58 2.28555 0.00000 -0.00025 -0.00034 -0.00059 2.28496 D59 -3.12927 0.00000 -0.00002 -0.00007 -0.00009 -3.12936 D60 0.01598 0.00000 -0.00003 -0.00009 -0.00012 0.01586 D61 0.00159 0.00000 -0.00001 -0.00001 -0.00002 0.00157 D62 -3.13635 0.00000 -0.00002 -0.00003 -0.00005 -3.13639 D63 3.13065 0.00000 0.00002 0.00007 0.00009 3.13074 D64 -0.01414 0.00000 0.00002 0.00007 0.00008 -0.01406 D65 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 D66 3.13838 0.00000 0.00001 0.00000 0.00001 3.13839 D67 -0.00173 0.00000 0.00001 0.00001 0.00002 -0.00172 D68 -3.14100 0.00000 0.00001 -0.00001 0.00000 -3.14100 D69 3.13625 0.00000 0.00001 0.00003 0.00004 3.13629 D70 -0.00301 0.00000 0.00001 0.00001 0.00002 -0.00299 D71 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D72 -3.14006 0.00000 -0.00001 0.00000 0.00000 -3.14007 D73 3.13952 0.00000 0.00000 0.00002 0.00002 3.13953 D74 -0.00080 0.00000 -0.00001 0.00002 0.00001 -0.00079 D75 0.00129 0.00000 0.00000 0.00000 -0.00001 0.00128 D76 -3.13940 0.00000 0.00000 0.00000 -0.00001 -3.13940 D77 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14158 D78 0.00092 0.00000 0.00000 -0.00001 0.00000 0.00092 D79 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D80 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D81 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001854 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.787806D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088682 0.450062 -0.122473 2 6 0 0.165790 0.069268 1.158162 3 6 0 1.375472 0.181238 2.046979 4 1 0 2.192231 0.632330 1.462355 5 6 0 1.836240 -1.203319 2.552932 6 1 0 2.091265 -1.861791 1.713506 7 1 0 2.715491 -1.121356 3.201452 8 1 0 1.044990 -1.701232 3.127737 9 14 0 1.049706 1.416121 3.488063 10 6 0 -0.383895 0.801841 4.563620 11 1 0 -0.569351 1.481227 5.403946 12 1 0 -1.307461 0.749142 3.975065 13 1 0 -0.200982 -0.196532 4.977576 14 6 0 0.618346 3.112334 2.766369 15 1 0 0.395809 3.832591 3.562342 16 1 0 1.443370 3.522901 2.171985 17 1 0 -0.257197 3.046925 2.110751 18 6 0 2.623336 1.569675 4.534398 19 6 0 3.768106 2.206446 4.016476 20 6 0 4.942281 2.319105 4.761422 21 6 0 5.001147 1.795262 6.054638 22 6 0 3.881199 1.160914 6.592968 23 6 0 2.710345 1.051021 5.839279 24 1 0 1.850122 0.553620 6.281490 25 1 0 3.917969 0.752122 7.599847 26 1 0 5.913958 1.882479 6.638519 27 1 0 5.810100 2.816657 4.335294 28 1 0 3.746596 2.627635 3.012707 29 6 0 -1.129625 0.321783 -0.992788 30 1 0 -1.464319 1.300457 -1.363941 31 1 0 -0.924901 -0.294355 -1.879249 32 1 0 -1.964317 -0.135606 -0.450113 33 1 0 0.969177 0.894253 -0.591648 34 1 0 -0.715804 -0.392590 1.611746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338274 0.000000 3 C 2.536655 1.505278 0.000000 4 H 2.640042 2.125096 1.101074 0.000000 5 C 3.597974 2.520964 1.544439 2.164647 0.000000 6 H 3.567327 2.782957 2.190327 2.508767 1.096932 7 H 4.518623 3.477584 2.196636 2.524614 1.095618 8 H 4.013285 2.790499 2.195666 3.087907 1.097449 9 Si 3.859120 2.832624 1.925561 2.454217 2.890427 10 C 4.722981 3.526466 3.132732 4.035221 3.604515 11 H 5.660178 4.534395 4.091643 4.887034 4.595861 12 H 4.339180 3.250791 3.352337 4.309896 3.964520 13 H 5.149028 3.846179 3.349077 4.332581 3.323070 14 C 3.964044 3.471511 3.111605 3.213718 4.489285 15 H 5.011356 4.471643 4.072892 4.228327 5.334242 16 H 4.067193 3.819376 3.344690 3.069164 4.757796 17 H 3.442472 3.154804 3.298763 3.500054 4.758421 18 C 5.418898 4.437311 3.110013 3.240666 3.497889 19 C 5.809814 5.070914 3.702038 3.388916 4.183368 20 C 7.134646 6.392191 4.965964 4.614307 5.189642 21 C 8.006159 7.094731 5.640206 5.507402 5.591965 22 C 7.745040 6.673310 5.282466 5.427264 5.108164 23 C 6.540394 5.417698 4.113386 4.427325 4.079973 24 H 6.642600 5.414800 4.277271 4.831904 4.121793 25 H 8.624901 7.486017 6.133885 6.376624 5.799026 26 H 9.038621 8.146378 6.676400 6.496675 6.545377 27 H 7.629357 7.035663 5.643381 5.110190 5.926938 28 H 5.286919 4.775641 3.541147 2.966628 4.305469 29 C 1.502722 2.523579 3.941503 4.142329 4.867691 30 H 2.162458 3.245626 4.577274 4.669550 5.701270 31 H 2.160502 3.247722 4.575278 4.662786 5.300410 32 H 2.159898 2.676916 4.182111 4.639413 4.960093 33 H 1.092109 2.094723 2.763298 2.404869 3.878143 34 H 2.089205 1.093736 2.211818 3.086980 2.838316 6 7 8 9 10 6 H 0.000000 7 H 1.775355 0.000000 8 H 1.766500 1.769820 0.000000 9 Si 3.870221 3.048897 3.138112 0.000000 10 C 4.620012 3.893634 3.220069 1.894565 0.000000 11 H 5.645707 4.734407 4.232643 2.509222 1.096406 12 H 4.845923 4.503486 3.500903 2.497652 1.096425 13 H 4.322226 3.537758 2.690441 2.526563 1.096159 14 C 5.293386 4.744622 4.845929 1.893159 3.094023 15 H 6.222440 5.482040 5.588695 2.504482 3.285719 16 H 5.442875 4.924146 5.325762 2.515066 4.057461 17 H 5.456058 5.234603 5.027419 2.502899 3.327615 18 C 4.473868 3.004478 3.894702 1.895972 3.103847 19 C 4.966490 3.584206 4.845118 2.879849 4.417170 20 C 5.907451 4.385074 5.832744 4.193920 5.541603 21 C 6.378627 4.676704 6.036837 4.727044 5.675271 22 C 6.012467 4.250884 5.314488 4.209859 4.736899 23 C 5.088196 3.417218 4.207227 2.901592 3.356146 24 H 5.172895 3.611239 3.959640 3.031140 2.829050 25 H 6.694655 4.929681 5.854291 5.057133 5.265661 26 H 7.272434 5.573746 6.991096 5.814104 6.718328 27 H 6.526208 5.135188 6.676511 5.033951 6.517454 28 H 4.958124 3.892780 5.104018 2.994486 4.774915 29 C 4.739847 5.870197 5.079396 5.101478 5.626743 30 H 5.666804 6.646713 5.956672 5.465861 6.045818 31 H 4.945907 6.304753 5.561447 5.969325 6.557812 32 H 4.910062 6.017161 4.930327 5.196289 5.339856 33 H 3.764119 4.636798 4.536090 4.113742 5.330679 34 H 3.169944 3.851240 2.666677 3.147860 3.201623 11 12 13 14 15 11 H 0.000000 12 H 1.767047 0.000000 13 H 1.769849 1.767378 0.000000 14 C 3.320835 3.279383 4.063167 0.000000 15 H 3.138782 3.546707 4.311947 1.096297 0.000000 16 H 4.320307 4.302547 4.940589 1.096596 1.768158 17 H 3.659779 3.139829 4.329187 1.095759 1.775051 18 C 3.310165 4.054294 3.360457 3.086374 3.320777 19 C 4.611350 5.280798 4.738320 3.507760 3.771335 20 C 5.611859 6.491719 5.729599 4.827614 4.939518 21 C 5.617158 6.724398 5.673575 5.635276 5.618842 22 C 4.617767 5.826247 4.595253 5.394173 5.335775 23 C 3.336315 4.439503 3.282490 4.250675 4.275354 24 H 2.735761 3.915118 2.543609 4.518890 4.501160 25 H 5.048725 6.359573 4.974134 6.310358 6.180320 26 H 6.611994 7.779931 6.668846 6.674547 6.611790 27 H 6.604756 7.420516 6.754624 5.431690 5.562745 28 H 5.065538 5.477076 5.236411 3.175148 3.603025 29 C 6.525061 4.989371 6.064345 4.997383 5.949952 30 H 6.829197 5.369687 6.637155 4.967882 5.842948 31 H 7.504934 5.958879 6.895628 5.963967 6.956067 32 H 6.231379 4.560311 5.707265 5.250240 6.116909 33 H 6.217616 5.104802 5.794423 4.039708 5.120373 34 H 4.232424 2.690518 3.410614 3.923977 4.784628 16 17 18 19 20 16 H 0.000000 17 H 1.766984 0.000000 18 C 3.284571 4.043983 0.000000 19 C 3.246474 4.532245 1.408623 0.000000 20 C 4.516269 5.881356 2.447588 1.395107 0.000000 21 C 5.542337 6.691120 2.831254 2.417347 1.396525 22 C 5.573785 6.385423 2.446838 2.782848 2.412853 23 C 4.600484 5.166416 1.406871 2.403430 2.784125 24 H 5.086266 5.296454 2.163922 3.397174 3.871562 25 H 6.577426 7.268308 3.426579 3.870151 3.400192 26 H 6.528940 7.742077 3.918336 3.403637 2.158307 27 H 4.924126 6.466352 3.427838 2.154935 1.087316 28 H 2.610204 4.125492 2.167149 1.088767 2.140761 29 C 5.184906 4.221313 6.796450 7.254822 8.600480 30 H 5.088879 4.071950 7.181351 7.559627 8.922008 31 H 6.049186 5.246911 7.563033 7.939640 9.238642 32 H 5.645566 4.427278 6.985692 7.635201 8.993709 33 H 3.843478 3.666190 5.428516 5.548933 6.816973 34 H 4.506326 3.505651 4.852034 5.713419 7.020517 21 22 23 24 25 21 C 0.000000 22 C 1.395164 0.000000 23 C 2.418274 1.396790 0.000000 24 H 3.394421 2.142685 1.087631 0.000000 25 H 2.156174 1.087322 2.155759 2.460378 0.000000 26 H 1.087082 2.157508 3.404885 4.290466 2.487133 27 H 2.157266 3.399889 3.871425 4.958876 4.301136 28 H 3.394125 3.871390 3.398387 4.310811 4.958706 29 C 9.456411 9.129961 7.871105 7.864335 9.974807 30 H 9.853040 9.586784 8.329250 8.366355 10.469918 31 H 10.120825 9.848597 8.637171 8.661263 10.695876 32 H 9.724080 9.244242 7.925717 7.767848 10.009556 33 H 7.825709 7.756912 6.664312 6.937732 8.707248 34 H 7.563697 6.954018 5.629790 5.411635 7.657648 26 27 28 29 30 26 H 0.000000 27 H 2.487633 0.000000 28 H 4.289431 2.458254 0.000000 29 C 10.501651 9.097947 6.718517 0.000000 30 H 10.900324 9.364684 6.933259 1.098899 0.000000 31 H 11.138266 9.677767 7.368320 1.098795 1.760665 32 H 10.788354 9.594662 7.227804 1.095634 1.774079 33 H 8.814917 7.169724 4.869296 2.212149 2.585216 34 H 8.625434 7.765591 5.567536 2.732247 3.504482 31 32 33 34 31 H 0.000000 32 H 1.774266 0.000000 33 H 2.580355 3.112239 0.000000 34 H 3.498632 2.424065 3.057788 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076981 0.2963925 0.2923024 Standard basis: 6-31G(d) (6D, 7F) 254 basis functions, 496 primitive gaussians, 254 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.8256952421 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 254 RedAO= T EigKep= 4.98D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-13362/153723/Gau-11369.chk" B after Tr= -0.000040 -0.000013 0.000011 Rot= 1.000000 0.000000 -0.000003 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -796.943771626 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332613 0.001026422 0.000322519 2 6 0.000590567 -0.001803979 -0.000575839 3 6 -0.000595872 0.001838809 0.000582726 4 1 0.000345167 -0.001053741 -0.000335685 5 6 0.000004598 0.000000732 -0.000002908 6 1 0.000007729 0.000003871 -0.000004735 7 1 0.000005488 0.000003091 -0.000003225 8 1 0.000006955 -0.000000774 -0.000004873 9 14 -0.000000400 -0.000001708 0.000000525 10 6 0.000000213 -0.000007417 -0.000000774 11 1 -0.000001759 -0.000008926 0.000000401 12 1 0.000000173 -0.000008442 -0.000001109 13 1 0.000002330 -0.000007514 -0.000002463 14 6 -0.000004796 -0.000000499 0.000002763 15 1 -0.000007208 -0.000003813 0.000004575 16 1 -0.000006057 0.000001048 0.000004453 17 1 -0.000005248 -0.000003259 0.000003015 18 6 -0.000002586 0.000000193 0.000001001 19 6 -0.000002212 0.000003930 0.000003178 20 6 -0.000004374 0.000006054 0.000001237 21 6 -0.000003676 0.000002672 0.000003558 22 6 -0.000000558 0.000000752 0.000000443 23 6 -0.000000485 -0.000001660 0.000001381 24 1 0.000000085 -0.000004410 -0.000001269 25 1 -0.000000628 -0.000001676 0.000000185 26 1 -0.000002910 0.000005471 0.000002078 27 1 -0.000004629 0.000008579 0.000004557 28 1 -0.000004062 0.000005796 0.000003293 29 6 0.000004102 -0.000000082 -0.000001592 30 1 -0.000000087 -0.000000167 -0.000000200 31 1 0.000004265 0.000002130 -0.000002652 32 1 0.000003219 -0.000002740 -0.000002578 33 1 0.000001244 0.000004392 0.000000199 34 1 0.000004023 -0.000003136 -0.000002185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838809 RMS 0.000322706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901747 RMS 0.000108476 Search for a local minimum. Step number 5 out of a maximum of 186 on scan point 73 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.59D-09 DEPred=-1.79D-09 R= 8.90D-01 Trust test= 8.90D-01 RLast= 1.56D-03 DXMaxT set to 4.68D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00059 0.00078 0.00149 0.00191 0.00249 Eigenvalues --- 0.00305 0.01180 0.01295 0.01980 0.02036 Eigenvalues --- 0.02064 0.02142 0.02196 0.02377 0.02440 Eigenvalues --- 0.02515 0.02641 0.02710 0.02750 0.02988 Eigenvalues --- 0.03140 0.03488 0.03590 0.03909 0.04148 Eigenvalues --- 0.04702 0.04730 0.04985 0.05258 0.05392 Eigenvalues --- 0.06942 0.07045 0.08343 0.08467 0.11131 Eigenvalues --- 0.11298 0.11567 0.11957 0.12157 0.12628 Eigenvalues --- 0.13096 0.13199 0.13290 0.13641 0.13987 Eigenvalues --- 0.14260 0.14515 0.14871 0.14985 0.15716 Eigenvalues --- 0.15855 0.15930 0.16037 0.16381 0.16637 Eigenvalues --- 0.16838 0.16982 0.17787 0.18632 0.18941 Eigenvalues --- 0.19533 0.19596 0.21443 0.21708 0.22285 Eigenvalues --- 0.27807 0.30412 0.31652 0.32575 0.33423 Eigenvalues --- 0.33660 0.33681 0.33806 0.33830 0.33935 Eigenvalues --- 0.33983 0.34052 0.34058 0.34183 0.34329 Eigenvalues --- 0.34518 0.34641 0.35079 0.35132 0.35148 Eigenvalues --- 0.35274 0.35343 0.35655 0.36537 0.41361 Eigenvalues --- 0.41927 0.46374 0.47111 0.50846 0.67080 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.54761549D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99075 0.02194 -0.01122 -0.00147 Iteration 1 RMS(Cart)= 0.00008912 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52897 0.00000 0.00000 0.00000 0.00000 2.52897 R2 2.83973 0.00000 0.00000 0.00000 0.00000 2.83973 R3 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R4 2.84456 0.00000 0.00000 0.00000 0.00000 2.84457 R5 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R6 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 R7 2.91857 0.00000 0.00000 0.00000 0.00000 2.91857 R8 3.63878 0.00000 0.00000 0.00000 0.00000 3.63878 R9 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 R10 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R11 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 R12 3.58021 0.00000 0.00000 0.00000 0.00000 3.58021 R13 3.57755 0.00000 0.00000 0.00000 0.00000 3.57755 R14 3.58287 0.00000 0.00000 0.00000 0.00000 3.58287 R15 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R16 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 R17 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 R18 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R19 2.07227 0.00000 0.00000 0.00000 0.00000 2.07226 R20 2.07069 0.00000 0.00000 0.00000 0.00000 2.07069 R21 2.66191 0.00000 0.00000 0.00000 0.00000 2.66191 R22 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R23 2.63637 0.00000 0.00000 0.00000 0.00000 2.63637 R24 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R27 2.63648 0.00000 0.00000 0.00000 0.00000 2.63648 R28 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R29 2.63955 0.00000 0.00000 0.00000 0.00000 2.63955 R30 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R31 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R32 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 R33 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 R34 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 A1 2.18540 0.00000 0.00000 0.00000 0.00000 2.18540 A2 2.07188 0.00000 0.00000 0.00000 0.00000 2.07188 A3 2.02589 0.00000 0.00000 0.00001 0.00000 2.02590 A4 2.20207 0.00001 0.00000 0.00001 0.00001 2.20208 A5 2.06072 0.00001 0.00000 0.00000 0.00000 2.06072 A6 2.02005 0.00000 0.00000 -0.00001 -0.00001 2.02004 A7 1.88923 0.00001 0.00000 0.00000 0.00000 1.88923 A8 1.94605 -0.00010 0.00000 0.00000 0.00000 1.94605 A9 1.93227 0.00011 0.00000 0.00000 0.00000 1.93227 A10 1.89643 -0.00031 0.00000 0.00001 0.00000 1.89643 A11 1.83395 0.00032 0.00000 -0.00001 -0.00001 1.83394 A12 1.96083 -0.00001 0.00000 0.00000 0.00000 1.96083 A13 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A14 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A15 1.94251 0.00000 0.00000 0.00000 0.00000 1.94251 A16 1.88735 0.00000 0.00000 0.00000 0.00000 1.88735 A17 1.87139 0.00000 0.00000 0.00000 0.00000 1.87139 A18 1.87813 0.00000 0.00000 0.00000 0.00000 1.87813 A19 1.92299 0.00000 0.00000 0.00000 0.00000 1.92298 A20 1.90482 0.00000 0.00000 0.00000 0.00000 1.90482 A21 1.90132 0.00000 0.00000 0.00000 0.00000 1.90133 A22 1.91188 0.00000 0.00000 0.00000 0.00000 1.91187 A23 1.91878 0.00000 0.00000 0.00000 0.00000 1.91878 A24 1.90385 0.00000 0.00000 0.00000 0.00001 1.90385 A25 1.94142 0.00000 0.00000 0.00000 0.00000 1.94142 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.96431 0.00000 0.00000 0.00000 0.00000 1.96431 A28 1.87415 0.00000 0.00000 0.00000 0.00000 1.87415 A29 1.87880 0.00000 0.00000 0.00000 0.00000 1.87880 A30 1.87496 0.00000 0.00000 0.00000 0.00000 1.87496 A31 1.93704 0.00000 0.00000 0.00000 0.00000 1.93704 A32 1.95051 0.00000 0.00000 0.00000 0.00000 1.95051 A33 1.93549 0.00000 0.00000 -0.00001 -0.00001 1.93548 A34 1.87578 0.00000 0.00000 0.00000 0.00000 1.87579 A35 1.88750 0.00000 0.00000 0.00000 0.00000 1.88750 A36 1.87464 0.00000 0.00000 0.00000 0.00000 1.87465 A37 2.10391 0.00000 0.00000 0.00000 0.00000 2.10392 A38 2.13334 0.00000 0.00000 0.00000 0.00000 2.13333 A39 2.04588 0.00000 0.00000 0.00000 0.00000 2.04588 A40 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A41 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A42 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A43 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A44 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A45 2.09546 0.00000 0.00000 0.00000 0.00000 2.09545 A46 2.08751 0.00000 0.00000 0.00000 0.00000 2.08751 A47 2.09749 0.00000 0.00000 0.00000 -0.00001 2.09748 A48 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A49 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A50 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A51 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09069 0.00000 0.00000 0.00000 -0.00001 2.09069 A54 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A55 1.94605 0.00000 0.00000 0.00000 0.00000 1.94606 A56 1.94341 0.00000 0.00000 0.00000 0.00000 1.94342 A57 1.94596 0.00000 0.00000 0.00000 0.00000 1.94595 A58 1.85840 0.00000 0.00000 0.00000 0.00000 1.85840 A59 1.88289 0.00000 0.00000 0.00000 0.00000 1.88288 A60 1.88330 0.00000 0.00000 0.00000 0.00000 1.88330 D1 3.13593 0.00023 0.00000 -0.00001 -0.00001 3.13592 D2 0.02377 -0.00023 0.00000 -0.00001 -0.00001 0.02376 D3 -0.00850 0.00023 0.00000 0.00001 0.00000 -0.00850 D4 -3.12066 -0.00023 0.00000 0.00000 0.00000 -3.12066 D5 2.09857 0.00000 0.00000 0.00002 0.00002 2.09859 D6 -2.11167 0.00000 0.00000 0.00002 0.00002 -2.11165 D7 -0.00719 0.00000 -0.00001 0.00003 0.00002 -0.00717 D8 -1.04025 0.00000 0.00000 0.00001 0.00001 -1.04025 D9 1.03269 0.00000 0.00000 0.00001 0.00001 1.03270 D10 3.13717 0.00000 -0.00001 0.00001 0.00001 3.13718 D11 0.00000 -0.00090 0.00000 0.00000 0.00000 0.00000 D12 -2.08506 -0.00046 0.00000 -0.00001 0.00000 -2.08506 D13 2.00144 -0.00046 0.00000 -0.00001 -0.00001 2.00143 D14 3.11276 -0.00045 0.00000 0.00000 0.00000 3.11276 D15 1.02770 -0.00001 0.00000 0.00000 0.00000 1.02771 D16 -1.16899 -0.00001 0.00000 0.00000 0.00000 -1.16899 D17 1.03940 -0.00010 0.00001 0.00000 0.00001 1.03941 D18 -3.13959 -0.00010 0.00001 0.00000 0.00001 -3.13959 D19 -1.04243 -0.00010 0.00001 0.00000 0.00001 -1.04242 D20 -1.04138 0.00015 0.00001 0.00000 0.00001 -1.04137 D21 1.06281 0.00015 0.00001 0.00000 0.00001 1.06282 D22 -3.12321 0.00015 0.00001 0.00000 0.00001 -3.12321 D23 -3.06295 -0.00004 0.00001 0.00001 0.00002 -3.06293 D24 -0.95875 -0.00004 0.00001 0.00000 0.00001 -0.95874 D25 1.13841 -0.00004 0.00001 0.00000 0.00001 1.13842 D26 1.07329 -0.00010 0.00001 -0.00004 -0.00003 1.07326 D27 -1.02662 -0.00010 0.00001 -0.00004 -0.00003 -1.02664 D28 -3.10369 -0.00010 0.00001 -0.00004 -0.00003 -3.10373 D29 3.10917 0.00014 0.00002 -0.00005 -0.00003 3.10914 D30 1.00926 0.00014 0.00002 -0.00004 -0.00003 1.00924 D31 -1.06781 0.00014 0.00002 -0.00005 -0.00004 -1.06785 D32 -1.11510 -0.00004 0.00001 -0.00005 -0.00003 -1.11513 D33 3.06818 -0.00004 0.00001 -0.00004 -0.00003 3.06816 D34 0.99111 -0.00004 0.00001 -0.00005 -0.00004 0.99107 D35 3.11879 0.00000 -0.00002 -0.00005 -0.00007 3.11872 D36 -1.08583 0.00000 -0.00001 -0.00006 -0.00007 -1.08590 D37 1.00876 0.00000 -0.00001 -0.00006 -0.00007 1.00869 D38 -1.06875 0.00000 -0.00002 -0.00006 -0.00007 -1.06882 D39 1.00982 0.00000 -0.00001 -0.00006 -0.00007 1.00975 D40 3.10441 0.00000 -0.00001 -0.00006 -0.00007 3.10433 D41 1.02310 0.00000 -0.00002 -0.00005 -0.00007 1.02303 D42 3.10166 0.00000 -0.00001 -0.00006 -0.00007 3.10159 D43 -1.08693 0.00000 -0.00001 -0.00006 -0.00007 -1.08701 D44 3.11055 0.00000 0.00000 -0.00003 -0.00003 3.11053 D45 -1.07899 0.00000 0.00000 -0.00003 -0.00002 -1.07901 D46 1.01214 0.00000 0.00000 -0.00003 -0.00002 1.01212 D47 1.00384 0.00000 0.00000 -0.00003 -0.00002 1.00382 D48 3.09748 0.00000 0.00000 -0.00002 -0.00002 3.09746 D49 -1.09457 0.00000 0.00000 -0.00002 -0.00002 -1.09459 D50 -1.09712 0.00000 0.00000 -0.00003 -0.00002 -1.09715 D51 0.99652 0.00000 0.00001 -0.00002 -0.00002 0.99650 D52 3.08765 0.00000 0.00000 -0.00002 -0.00002 3.08763 D53 1.20984 0.00000 0.00008 0.00003 0.00012 1.20996 D54 -1.92054 0.00000 0.00009 0.00004 0.00013 -1.92041 D55 -2.96456 0.00000 0.00008 0.00003 0.00011 -2.96445 D56 0.18824 0.00000 0.00009 0.00003 0.00012 0.18837 D57 -0.86784 0.00000 0.00008 0.00003 0.00011 -0.86773 D58 2.28496 0.00000 0.00009 0.00003 0.00012 2.28508 D59 -3.12936 0.00000 0.00001 0.00000 0.00001 -3.12935 D60 0.01586 0.00000 0.00001 0.00000 0.00001 0.01587 D61 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D62 -3.13639 0.00000 0.00000 0.00000 0.00000 -3.13639 D63 3.13074 0.00000 -0.00001 0.00000 -0.00001 3.13073 D64 -0.01406 0.00000 -0.00001 0.00000 -0.00001 -0.01407 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D67 -0.00172 0.00000 0.00000 0.00000 0.00000 -0.00172 D68 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 D69 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D70 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D71 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D72 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D73 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D74 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D75 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D76 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D77 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D78 0.00092 0.00000 0.00000 -0.00001 -0.00001 0.00091 D79 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D80 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13985 D81 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D82 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.108375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 -DE/DX = 0.0 ! ! R2 R(1,29) 1.5027 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5053 -DE/DX = 0.0 ! ! R5 R(2,34) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1011 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5444 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9256 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0974 -DE/DX = 0.0 ! ! R12 R(9,10) 1.8946 -DE/DX = 0.0 ! ! R13 R(9,14) 1.8932 -DE/DX = 0.0 ! ! R14 R(9,18) 1.896 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0964 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0964 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0962 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0963 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0966 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0958 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4086 -DE/DX = 0.0 ! ! R22 R(18,23) 1.4069 -DE/DX = 0.0 ! ! R23 R(19,20) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0888 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3965 -DE/DX = 0.0 ! ! R26 R(20,27) 1.0873 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3952 -DE/DX = 0.0 ! ! R28 R(21,26) 1.0871 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3968 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0873 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0876 -DE/DX = 0.0 ! ! R32 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R33 R(29,31) 1.0988 -DE/DX = 0.0 ! ! R34 R(29,32) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,29) 125.2144 -DE/DX = 0.0 ! ! A2 A(2,1,33) 118.7102 -DE/DX = 0.0 ! ! A3 A(29,1,33) 116.0752 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.1693 -DE/DX = 0.0 ! ! A5 A(1,2,34) 118.0708 -DE/DX = 0.0 ! ! A6 A(3,2,34) 115.7403 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2449 -DE/DX = 0.0 ! ! A8 A(2,3,5) 111.5002 -DE/DX = -0.0001 ! ! A9 A(2,3,9) 110.7107 -DE/DX = 0.0001 ! ! A10 A(4,3,5) 108.6574 -DE/DX = -0.0003 ! ! A11 A(4,3,9) 105.0776 -DE/DX = 0.0003 ! ! A12 A(5,3,9) 112.3474 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.9044 -DE/DX = 0.0 ! ! A14 A(3,5,7) 111.4857 -DE/DX = 0.0 ! ! A15 A(3,5,8) 111.2979 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.1375 -DE/DX = 0.0 ! ! A17 A(6,5,8) 107.2225 -DE/DX = 0.0 ! ! A18 A(7,5,8) 107.609 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.1789 -DE/DX = 0.0 ! ! A20 A(3,9,14) 109.1381 -DE/DX = 0.0 ! ! A21 A(3,9,18) 108.9379 -DE/DX = 0.0 ! ! A22 A(10,9,14) 109.5425 -DE/DX = 0.0 ! ! A23 A(10,9,18) 109.9379 -DE/DX = 0.0 ! ! A24 A(14,9,18) 109.0825 -DE/DX = 0.0 ! ! A25 A(9,10,11) 111.235 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.3794 -DE/DX = 0.0 ! ! A27 A(9,10,13) 112.5464 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.3807 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.6474 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.4275 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9845 -DE/DX = 0.0 ! ! A32 A(9,14,16) 111.756 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.8955 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.4745 -DE/DX = 0.0 ! ! A35 A(15,14,17) 108.146 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.409 -DE/DX = 0.0 ! ! A37 A(9,18,19) 120.5452 -DE/DX = 0.0 ! ! A38 A(9,18,23) 122.2313 -DE/DX = 0.0 ! ! A39 A(19,18,23) 117.2206 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.6118 -DE/DX = 0.0 ! ! A41 A(18,19,28) 119.8543 -DE/DX = 0.0 ! ! A42 A(20,19,28) 118.5335 -DE/DX = 0.0 ! ! A43 A(19,20,21) 119.9772 -DE/DX = 0.0 ! ! A44 A(19,20,27) 119.9617 -DE/DX = 0.0 ! ! A45 A(21,20,27) 120.0609 -DE/DX = 0.0 ! ! A46 A(20,21,22) 119.6055 -DE/DX = 0.0 ! ! A47 A(20,21,26) 120.1771 -DE/DX = 0.0 ! ! A48 A(22,21,26) 120.2174 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.0305 -DE/DX = 0.0 ! ! A50 A(21,22,25) 120.073 -DE/DX = 0.0 ! ! A51 A(23,22,25) 119.8965 -DE/DX = 0.0 ! ! A52 A(18,23,22) 121.5543 -DE/DX = 0.0 ! ! A53 A(18,23,24) 119.7878 -DE/DX = 0.0 ! ! A54 A(22,23,24) 118.6576 -DE/DX = 0.0 ! ! A55 A(1,29,30) 111.5007 -DE/DX = 0.0 ! ! A56 A(1,29,31) 111.3494 -DE/DX = 0.0 ! ! A57 A(1,29,32) 111.495 -DE/DX = 0.0 ! ! A58 A(30,29,31) 106.4786 -DE/DX = 0.0 ! ! A59 A(30,29,32) 107.8814 -DE/DX = 0.0 ! ! A60 A(31,29,32) 107.9054 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 179.6754 -DE/DX = 0.0002 ! ! D2 D(29,1,2,34) 1.3619 -DE/DX = -0.0002 ! ! D3 D(33,1,2,3) -0.4871 -DE/DX = 0.0002 ! ! D4 D(33,1,2,34) -178.8007 -DE/DX = -0.0002 ! ! D5 D(2,1,29,30) 120.2392 -DE/DX = 0.0 ! ! D6 D(2,1,29,31) -120.9898 -DE/DX = 0.0 ! ! D7 D(2,1,29,32) -0.4122 -DE/DX = 0.0 ! ! D8 D(33,1,29,30) -59.6021 -DE/DX = 0.0 ! ! D9 D(33,1,29,31) 59.1689 -DE/DX = 0.0 ! ! D10 D(33,1,29,32) 179.7465 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0001 -DE/DX = -0.0009 ! ! D12 D(1,2,3,5) -119.465 -DE/DX = -0.0005 ! ! D13 D(1,2,3,9) 114.6739 -DE/DX = -0.0005 ! ! D14 D(34,2,3,4) 178.3479 -DE/DX = -0.0004 ! ! D15 D(34,2,3,5) 58.8831 -DE/DX = 0.0 ! ! D16 D(34,2,3,9) -66.9781 -DE/DX = 0.0 ! ! D17 D(2,3,5,6) 59.5532 -DE/DX = -0.0001 ! ! D18 D(2,3,5,7) -179.8853 -DE/DX = -0.0001 ! ! D19 D(2,3,5,8) -59.7269 -DE/DX = -0.0001 ! ! D20 D(4,3,5,6) -59.6668 -DE/DX = 0.0001 ! ! D21 D(4,3,5,7) 60.8947 -DE/DX = 0.0001 ! ! D22 D(4,3,5,8) -178.9469 -DE/DX = 0.0001 ! ! D23 D(9,3,5,6) -175.4941 -DE/DX = 0.0 ! ! D24 D(9,3,5,7) -54.9326 -DE/DX = 0.0 ! ! D25 D(9,3,5,8) 65.2259 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 61.4949 -DE/DX = -0.0001 ! ! D27 D(2,3,9,14) -58.8208 -DE/DX = -0.0001 ! ! D28 D(2,3,9,18) -177.8286 -DE/DX = -0.0001 ! ! D29 D(4,3,9,10) 178.1423 -DE/DX = 0.0001 ! ! D30 D(4,3,9,14) 57.8266 -DE/DX = 0.0001 ! ! D31 D(4,3,9,18) -61.1812 -DE/DX = 0.0001 ! ! D32 D(5,3,9,10) -63.8903 -DE/DX = 0.0 ! ! D33 D(5,3,9,14) 175.794 -DE/DX = 0.0 ! ! D34 D(5,3,9,18) 56.7862 -DE/DX = 0.0 ! ! D35 D(3,9,10,11) 178.6934 -DE/DX = 0.0 ! ! D36 D(3,9,10,12) -62.2134 -DE/DX = 0.0 ! ! D37 D(3,9,10,13) 57.7976 -DE/DX = 0.0 ! ! D38 D(14,9,10,11) -61.2348 -DE/DX = 0.0 ! ! D39 D(14,9,10,12) 57.8584 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) 177.8694 -DE/DX = 0.0 ! ! D41 D(18,9,10,11) 58.6191 -DE/DX = 0.0 ! ! D42 D(18,9,10,12) 177.7122 -DE/DX = 0.0 ! ! D43 D(18,9,10,13) -62.2768 -DE/DX = 0.0 ! ! D44 D(3,9,14,15) 178.2217 -DE/DX = 0.0 ! ! D45 D(3,9,14,16) -61.8216 -DE/DX = 0.0 ! ! D46 D(3,9,14,17) 57.9915 -DE/DX = 0.0 ! ! D47 D(10,9,14,15) 57.5158 -DE/DX = 0.0 ! ! D48 D(10,9,14,16) 177.4725 -DE/DX = 0.0 ! ! D49 D(10,9,14,17) -62.7143 -DE/DX = 0.0 ! ! D50 D(18,9,14,15) -62.8606 -DE/DX = 0.0 ! ! D51 D(18,9,14,16) 57.0962 -DE/DX = 0.0 ! ! D52 D(18,9,14,17) 176.9093 -DE/DX = 0.0 ! ! D53 D(3,9,18,19) 69.3189 -DE/DX = 0.0 ! ! D54 D(3,9,18,23) -110.0388 -DE/DX = 0.0 ! ! D55 D(10,9,18,19) -169.8567 -DE/DX = 0.0 ! ! D56 D(10,9,18,23) 10.7856 -DE/DX = 0.0 ! ! D57 D(14,9,18,19) -49.7236 -DE/DX = 0.0 ! ! D58 D(14,9,18,23) 130.9187 -DE/DX = 0.0 ! ! D59 D(9,18,19,20) -179.2992 -DE/DX = 0.0 ! ! D60 D(9,18,19,28) 0.9088 -DE/DX = 0.0 ! ! D61 D(23,18,19,20) 0.0898 -DE/DX = 0.0 ! ! D62 D(23,18,19,28) -179.7022 -DE/DX = 0.0 ! ! D63 D(9,18,23,22) 179.378 -DE/DX = 0.0 ! ! D64 D(9,18,23,24) -0.8056 -DE/DX = 0.0 ! ! D65 D(19,18,23,22) 0.0001 -DE/DX = 0.0 ! ! D66 D(19,18,23,24) 179.8165 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -0.0984 -DE/DX = 0.0 ! ! D68 D(18,19,20,27) -179.9659 -DE/DX = 0.0 ! ! D69 D(28,19,20,21) 179.6962 -DE/DX = 0.0 ! ! D70 D(28,19,20,27) -0.1712 -DE/DX = 0.0 ! ! D71 D(19,20,21,22) 0.0146 -DE/DX = 0.0 ! ! D72 D(19,20,21,26) -179.9126 -DE/DX = 0.0 ! ! D73 D(27,20,21,22) 179.8819 -DE/DX = 0.0 ! ! D74 D(27,20,21,26) -0.0453 -DE/DX = 0.0 ! ! D75 D(20,21,22,23) 0.0736 -DE/DX = 0.0 ! ! D76 D(20,21,22,25) -179.8744 -DE/DX = 0.0 ! ! D77 D(26,21,22,23) -179.9993 -DE/DX = 0.0 ! ! D78 D(26,21,22,25) 0.0527 -DE/DX = 0.0 ! ! D79 D(21,22,23,18) -0.0814 -DE/DX = 0.0 ! ! D80 D(21,22,23,24) -179.8998 -DE/DX = 0.0 ! ! D81 D(25,22,23,18) 179.8667 -DE/DX = 0.0 ! ! D82 D(25,22,23,24) 0.0483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -796.94375-796.94350-796.94315-796.94270-796.94215 R1 1.33829 1.33815 1.33803 1.33794 1.33785 R2 1.50272 1.50267 1.50263 1.50261 1.50256 R3 1.09214 1.09218 1.09221 1.09224 1.09232 R4 1.50543 1.50602 1.50688 1.50801 1.50939 R5 1.09374 1.09378 1.09380 1.09375 1.09367 R6 1.10112 1.10120 1.10130 1.10136 1.10142 R7 1.54446 1.54459 1.54457 1.54459 1.54459 R8 1.92522 1.92460 1.92397 1.92321 1.92240 R9 1.09695 1.09689 1.09685 1.09679 1.09674 R10 1.09555 1.09572 1.09584 1.09596 1.09607 R11 1.09739 1.09731 1.09725 1.09718 1.09710 R12 1.89537 1.89558 1.89572 1.89581 1.89586 R13 1.89282 1.89300 1.89321 1.89347 1.89378 R14 1.89654 1.89639 1.89628 1.89617 1.89608 R15 1.09639 1.09640 1.09642 1.09643 1.09645 R16 1.09640 1.09645 1.09649 1.09654 1.09657 R17 1.09625 1.09622 1.09620 1.09618 1.09617 R18 1.09624 1.09624 1.09623 1.09625 1.09626 R19 1.09654 1.09654 1.09654 1.09654 1.09654 R20 1.09580 1.09585 1.09595 1.09602 1.09609 R21 1.40844 1.40844 1.40845 1.40848 1.40850 R22 1.40696 1.40693 1.40689 1.40684 1.40679 R23 1.39524 1.39522 1.39520 1.39518 1.39516 R24 1.08861 1.08862 1.08865 1.08867 1.08870 R25 1.39639 1.39642 1.39644 1.39647 1.39649 R26 1.08732 1.08732 1.08732 1.08732 1.08732 R27 1.39526 1.39523 1.39521 1.39519 1.39517 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39666 1.39668 1.39670 1.39673 1.39676 R30 1.08733 1.08733 1.08733 1.08733 1.08733 R31 1.08756 1.08756 1.08754 1.08753 1.08752 R32 1.09890 1.09889 1.09889 1.09887 1.09886 R33 1.09880 1.09879 1.09877 1.09876 1.09874 R34 1.09557 1.09559 1.09561 1.09560 1.09558 A1 125.24926 125.26380 125.26592 125.28168 125.30623 A2 118.72099 118.69403 118.67464 118.66386 118.64967 A3 116.02969 116.04166 116.05773 116.05107 116.03913 A4 126.18483 126.04238 125.89892 125.72528 125.53030 A5 118.11226 118.07210 118.00503 117.92278 117.83869 A6 115.68079 115.83174 115.99394 116.19167 116.40927 A7 108.22263 108.17328 108.13573 108.09338 108.05242 A8 111.42164 111.42169 111.42044 111.43729 111.46103 A9 110.68535 110.81036 110.92913 111.06568 111.20016 A10 108.61931 108.73179 108.86692 108.98065 109.05561 A11 104.98948 104.81597 104.58870 104.36059 104.15508 A12 112.58998 112.56430 112.56293 112.55026 112.54666 A13 110.86786 110.82156 110.78678 110.75891 110.73745 A14 111.52766 111.53444 111.54170 111.53943 111.53829 A15 111.30885 111.29968 111.28178 111.25815 111.23536 A16 108.13485 108.15814 108.18646 108.21500 108.23615 A17 107.20577 107.20454 107.20096 107.20264 107.20185 A18 107.61053 107.63978 107.66280 107.68925 107.71664 A19 110.33378 110.38019 110.45697 110.51645 110.56106 A20 108.96179 108.96731 108.92132 108.90925 108.91354 A21 109.09697 109.05928 109.02312 108.96890 108.92606 A22 109.49177 109.47639 109.46485 109.45829 109.45545 A23 109.71376 109.68732 109.67107 109.67856 109.68363 A24 109.22114 109.24889 109.28168 109.28690 109.27795 A25 111.08049 111.06618 111.05297 111.05246 111.05655 A26 110.51376 110.58388 110.64368 110.69285 110.73421 A27 112.59760 112.57191 112.55022 112.52243 112.49332 A28 107.42812 107.39610 107.36778 107.34658 107.33182 A29 107.61824 107.62029 107.62368 107.63069 107.63727 A30 107.37814 107.37619 107.37467 107.36681 107.35785 A31 111.08250 111.11200 111.15065 111.16473 111.17077 A32 111.85541 111.82983 111.80182 111.77052 111.74099 A33 110.70418 110.72341 110.73280 110.77789 110.83875 A34 107.51236 107.52884 107.53953 107.54214 107.54236 A35 108.13747 108.13394 108.12177 108.09904 108.06754 A36 107.37294 107.33513 107.31499 107.30534 107.29677 A37 120.67882 120.68094 120.67202 120.64909 120.62841 A38 122.11781 122.11429 122.12149 122.14298 122.16274 A39 117.19884 117.20087 117.20296 117.20463 117.20563 A40 121.62876 121.62639 121.62447 121.62392 121.62417 A41 119.84143 119.84341 119.84664 119.84921 119.85075 A42 118.52937 118.52975 118.52847 118.52649 118.52473 A43 119.97718 119.97814 119.97816 119.97724 119.97609 A44 119.95179 119.95136 119.95222 119.95329 119.95398 A45 120.07080 120.07027 120.06941 120.06927 120.06975 A46 119.59336 119.59403 119.59496 119.59572 119.59626 A47 120.18893 120.18708 120.18585 120.18387 120.18218 A48 120.21764 120.21882 120.21913 120.22037 120.22150 A49 120.03559 120.03342 120.03204 120.03162 120.03172 A50 120.07224 120.07338 120.07423 120.07446 120.07430 A51 119.89208 119.89310 119.89364 119.89385 119.89392 A52 121.56624 121.56711 121.56738 121.56685 121.56610 A53 119.78581 119.77850 119.77288 119.76886 119.76658 A54 118.64770 118.65412 118.65949 118.66407 118.66713 A55 111.50460 111.51157 111.52053 111.51740 111.50894 A56 111.32224 111.30031 111.27905 111.25817 111.24398 A57 111.52241 111.52199 111.51508 111.51862 111.52272 A58 106.46823 106.47569 106.48275 106.48584 106.49063 A59 107.88395 107.89057 107.90259 107.91708 107.92564 A60 107.90820 107.91051 107.91195 107.91599 107.92223 D1 179.51845 178.91882 178.26419 177.66823 177.16348 D2 1.30971 1.70699 2.09881 2.46119 2.78669 D3 -0.57043 -1.35284 -2.23229 -3.03031 -3.68192 D4 -178.77917-178.56468-178.39767-178.23736-178.05870 D5 120.23505 120.12269 119.94586 119.87814 119.71405 D6 -121.02242-121.13531-121.31142-121.39116-121.56419 D7 -0.44116 -0.56650 -0.76013 -0.84666 -1.01869 D8 -59.67821 -59.61207 -59.56926 -59.43961 -59.46025 D9 59.06432 59.12992 59.17346 59.29109 59.26152 D10 179.64558 179.69873 179.72475 179.83559 179.80702 D11 -0.00002 4.99993 9.99988 14.99983 19.99980 D12 -119.35667-114.46369-109.60529-104.72838 -99.80876 D13 114.54243 119.37381 124.14405 128.91978 133.72190 D14 178.24689-177.73329-173.76666-169.71955-165.55178 D15 58.89024 62.80309 66.62816 70.55224 74.63966 D16 -67.21066 -63.35942 -59.62250 -55.79961 -51.82967 D17 59.43079 59.69060 59.76207 59.76718 59.74516 D18 179.99234-179.74532-179.65677-179.63600-179.64662 D19 -59.81122 -59.51332 -59.40276 -59.36604 -59.35817 D20 -59.68983 -59.44090 -59.40866 -59.43442 -59.46851 D21 60.87172 61.12318 61.17250 61.16240 61.13971 D22 -178.93184-178.64481-178.57349-178.56765-178.57184 D23 -175.52477-175.11849-174.89094-174.70036-174.52686 D24 -54.96323 -54.55441 -54.30978 -54.10353 -53.91864 D25 65.23322 65.67759 65.94423 66.16642 66.36981 D26 59.78796 61.20240 62.03677 62.97029 63.68785 D27 -60.44978 -59.04839 -58.21796 -57.30530 -56.61442 D28 -179.61527-178.22858-177.38961-176.44450-175.72034 D29 176.34763 177.66841 178.38962 179.21194 179.83092 D30 56.10989 57.41762 58.13489 58.93635 59.52866 D31 -63.05560 -61.76257 -61.03677 -60.20285 -59.57726 D32 -65.65759 -64.32124 -63.57723 -62.76380 -62.18139 D33 174.10466 175.42796 176.16804 176.96062 177.51634 D34 54.93918 56.24777 56.99639 57.82141 58.41042 D35 177.57955 177.70897 177.87705 178.36248 178.71764 D36 -63.27992 -63.15417 -62.99114 -62.50055 -62.13428 D37 56.79596 56.95084 57.13904 57.63513 57.99912 D38 -62.50184 -62.34647 -62.19473 -61.69132 -61.30484 D39 56.63869 56.79040 56.93709 57.44565 57.84324 D40 176.71457 176.89540 177.06727 177.58133 177.97665 D41 57.35293 57.51666 57.69153 58.20189 58.57877 D42 176.49346 176.65352 176.82335 177.33886 177.72685 D43 -63.43066 -63.24148 -63.04647 -62.52546 -62.13975 D44 177.20223 177.80884 177.96724 178.06746 178.21604 D45 -62.65867 -62.02815 -61.84859 -61.75666 -61.62373 D46 57.04525 57.62398 57.76583 57.85523 57.99881 D47 56.44660 57.00239 57.10223 57.14111 57.23416 D48 176.58570 177.16540 177.28640 177.31698 177.39438 D49 -63.71038 -63.18248 -63.09918 -63.07112 -62.98308 D50 -63.70971 -63.12920 -63.02250 -62.99198 -62.89792 D51 56.42939 57.03382 57.16167 57.18390 57.26230 D52 176.13331 176.68594 176.77609 176.79580 176.88484 D53 72.93668 72.63635 71.93897 71.15005 70.56695 D54 -106.26743-106.62524-107.35875-108.17040-108.76194 D55 -166.08728-166.37049-167.00617-167.75130-168.30323 D56 14.70860 14.36792 13.69610 12.92826 12.36787 D57 -46.06742 -46.36852 -47.00809 -47.75347 -48.31130 D58 134.72846 134.36989 133.69418 132.92608 132.35981 D59 -179.20557-179.26267-179.29822-179.31707-179.32447 D60 1.04018 0.98739 0.94255 0.90957 0.89451 D61 0.03655 0.03414 0.03304 0.03597 0.03675 D62 -179.71770-179.71581-179.72620-179.73739-179.74427 D63 179.24947 179.30231 179.33769 179.35640 179.36126 D64 -0.93690 -0.88493 -0.84310 -0.81655 -0.80319 D65 0.01906 0.01633 0.01684 0.01374 0.01058 D66 179.83269 179.82909 179.83605 179.84080 179.84612 D67 -0.06639 -0.06213 -0.06097 -0.06115 -0.05782 D68 -179.89345-179.88788-179.89307-179.90070-179.90424 D69 179.69099 179.69099 179.70134 179.71512 179.72602 D70 -0.13607 -0.13476 -0.13076 -0.12444 -0.12041 D71 0.03964 0.03873 0.03814 0.03563 0.03054 D72 -179.86927-179.86983-179.87427-179.88102-179.88915 D73 179.86650 179.86427 179.87004 179.87499 179.87678 D74 -0.04242 -0.04429 -0.04237 -0.04166 -0.04290 D75 0.01482 0.01070 0.01072 0.01305 0.01581 D76 -179.87164-179.87650-179.88232-179.88745-179.89242 D77 179.92371 179.91922 179.92309 179.92967 179.93546 D78 0.03725 0.03203 0.03006 0.02917 0.02723 D79 -0.04478 -0.03875 -0.03874 -0.03821 -0.03678 D80 -179.86047-179.85355-179.85990-179.86712-179.87407 D81 179.84189 179.84865 179.85449 179.86247 179.87162 D82 0.02620 0.03385 0.03333 0.03356 0.03432 6 7 8 9 10 Eigenvalues -- -796.94152-796.94084-796.94014-796.93943-796.93874 R1 1.33773 1.33762 1.33752 1.33737 1.33722 R2 1.50253 1.50250 1.50244 1.50240 1.50240 R3 1.09242 1.09251 1.09260 1.09265 1.09268 R4 1.51104 1.51299 1.51509 1.51723 1.51932 R5 1.09361 1.09357 1.09349 1.09339 1.09330 R6 1.10149 1.10156 1.10163 1.10175 1.10190 R7 1.54464 1.54482 1.54497 1.54509 1.54530 R8 1.92167 1.92080 1.91992 1.91907 1.91834 R9 1.09673 1.09669 1.09668 1.09667 1.09664 R10 1.09615 1.09621 1.09632 1.09635 1.09637 R11 1.09707 1.09699 1.09689 1.09682 1.09675 R12 1.89590 1.89592 1.89584 1.89569 1.89546 R13 1.89403 1.89422 1.89443 1.89473 1.89502 R14 1.89605 1.89597 1.89582 1.89576 1.89570 R15 1.09644 1.09645 1.09645 1.09645 1.09644 R16 1.09659 1.09659 1.09660 1.09659 1.09658 R17 1.09617 1.09616 1.09614 1.09613 1.09611 R18 1.09628 1.09629 1.09628 1.09630 1.09630 R19 1.09652 1.09651 1.09650 1.09650 1.09653 R20 1.09616 1.09623 1.09632 1.09638 1.09642 R21 1.40849 1.40849 1.40850 1.40851 1.40852 R22 1.40679 1.40679 1.40675 1.40671 1.40669 R23 1.39516 1.39517 1.39515 1.39514 1.39513 R24 1.08871 1.08872 1.08874 1.08877 1.08878 R25 1.39649 1.39650 1.39652 1.39653 1.39654 R26 1.08732 1.08731 1.08731 1.08731 1.08731 R27 1.39516 1.39515 1.39513 1.39512 1.39511 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39676 1.39676 1.39678 1.39679 1.39681 R30 1.08733 1.08733 1.08733 1.08733 1.08732 R31 1.08753 1.08753 1.08753 1.08752 1.08753 R32 1.09885 1.09883 1.09880 1.09879 1.09879 R33 1.09872 1.09873 1.09874 1.09873 1.09874 R34 1.09559 1.09558 1.09558 1.09559 1.09559 A1 125.31796 125.32178 125.33171 125.32434 125.29342 A2 118.64837 118.65752 118.66114 118.69439 118.74487 A3 116.02716 116.01315 115.99957 115.97369 115.95499 A4 125.35893 125.18685 124.99034 124.87063 124.80520 A5 117.74434 117.63948 117.53813 117.43477 117.31603 A6 116.61744 116.85795 117.15566 117.39752 117.62392 A7 108.03780 108.03520 108.02047 108.03667 108.05855 A8 111.48622 111.50933 111.59574 111.69303 111.77373 A9 111.31713 111.44583 111.59640 111.68138 111.78810 A10 109.08523 109.03910 108.92944 108.81413 108.62708 A11 104.01364 103.93810 103.87886 103.81218 103.85632 A12 112.51879 112.48123 112.41092 112.37699 112.29977 A13 110.72907 110.72857 110.75988 110.81472 110.88875 A14 111.54570 111.54513 111.53548 111.51592 111.50455 A15 111.22057 111.20114 111.18932 111.16587 111.14090 A16 108.24369 108.24458 108.21567 108.18055 108.12431 A17 107.18483 107.17330 107.15841 107.14705 107.13005 A18 107.74231 107.77426 107.80752 107.84155 107.87494 A19 110.57251 110.57028 110.56765 110.57112 110.50932 A20 108.95221 108.96607 108.96142 108.96607 109.01380 A21 108.92494 108.93787 108.92426 108.90883 108.89224 A22 109.43919 109.41387 109.40261 109.41263 109.46430 A23 109.67069 109.65513 109.66962 109.68734 109.72220 A24 109.25818 109.27515 109.29299 109.27202 109.21554 A25 111.07084 111.08204 111.10774 111.14483 111.20036 A26 110.77136 110.80286 110.82179 110.83658 110.82390 A27 112.45747 112.43103 112.39808 112.35091 112.29600 A28 107.31890 107.30653 107.30106 107.30507 107.32091 A29 107.64386 107.65019 107.65998 107.66786 107.67864 A30 107.34791 107.33685 107.32038 107.30400 107.29075 A31 111.13998 111.14002 111.14888 111.11809 111.09847 A32 111.73778 111.74154 111.73673 111.71803 111.65014 A33 110.90627 110.92576 110.93941 111.01983 111.15170 A34 107.54254 107.54564 107.55198 107.54391 107.52722 A35 108.02791 107.99598 107.96831 107.93203 107.89373 A36 107.30065 107.30461 107.30697 107.31847 107.32617 A37 120.63021 120.63994 120.62419 120.60701 120.59697 A38 122.16137 122.15079 122.16307 122.17832 122.18755 A39 117.20538 117.20638 117.21026 117.21243 117.21333 A40 121.62408 121.62293 121.62111 121.62044 121.62078 A41 119.85254 119.85305 119.85316 119.85442 119.85562 A42 118.52307 118.52372 118.52545 118.52491 118.52339 A43 119.97621 119.97640 119.97519 119.97376 119.97291 A44 119.95401 119.95436 119.95590 119.95755 119.95820 A45 120.06961 120.06908 120.06876 120.06856 120.06878 A46 119.59615 119.59672 119.59845 119.59947 119.59958 A47 120.18252 120.18251 120.18111 120.18086 120.17996 A48 120.22129 120.22073 120.22040 120.21963 120.22043 A49 120.03147 120.03067 120.03021 120.03057 120.03125 A50 120.07466 120.07572 120.07568 120.07561 120.07630 A51 119.89382 119.89357 119.89408 119.89380 119.89243 A52 121.56668 121.56687 121.56476 121.56330 121.56211 A53 119.76745 119.76850 119.76639 119.76697 119.76948 A54 118.66569 118.66446 118.66871 118.66961 118.66831 A55 111.50953 111.50771 111.49398 111.48327 111.47557 A56 111.23504 111.22778 111.23162 111.24436 111.26451 A57 111.51677 111.50731 111.50424 111.49314 111.47385 A58 106.49601 106.49703 106.49810 106.49906 106.49454 A59 107.93409 107.95038 107.95983 107.96293 107.97316 A60 107.92370 107.92617 107.92945 107.93525 107.93713 D1 176.71207 176.39127 176.31311 176.38300 176.61376 D2 3.00748 3.06715 2.97049 2.82459 2.56846 D3 -4.25586 -4.65104 -4.73112 -4.66064 -4.36944 D4 -177.96044-177.97516-178.07374-178.21905-178.41473 D5 119.55541 119.67003 119.83259 119.83107 119.81598 D6 -121.72157-121.61168-121.45427-121.45320-121.46573 D7 -1.18441 -1.08282 -0.92070 -0.91107 -0.92057 D8 -59.49929 -59.31225 -59.14796 -59.15060 -59.22529 D9 59.22372 59.40605 59.56517 59.56513 59.49300 D10 179.76088 179.93491-179.90125-179.89275-179.96184 D11 24.99982 29.99977 34.99981 39.99976 44.99981 D12 -94.85098 -89.80645 -84.71382 -79.64063 -74.47254 D13 138.60615 143.58201 148.58208 153.55631 158.67852 D14 -161.23208-156.62917-151.63452-146.43964-140.97161 D15 78.91712 83.56461 88.65185 93.91997 99.55604 D16 -47.62575 -43.04693 -38.05226 -32.88309 -27.29290 D17 59.66583 59.51916 59.29956 59.03313 58.67120 D18 -179.71710-179.86337 179.89523 179.60848 179.21802 D19 -59.40106 -59.52037 -59.73411 -60.00693 -60.37972 D20 -59.56433 -59.69229 -59.87607 -60.14778 -60.46532 D21 61.05273 60.92518 60.71960 60.42757 60.08150 D22 -178.63123-178.73181-178.90974-179.18784-179.51623 D23 -174.45163-174.43719-174.44146-174.54260-174.75773 D24 -53.83457 -53.81972 -53.84579 -53.96725 -54.21090 D25 66.48147 66.52328 66.52487 66.41734 66.19136 D26 63.83314 64.08752 65.00820 65.27904 65.35416 D27 -56.48070 -56.20252 -55.26337 -55.00998 -54.99075 D28 -175.58465-175.34262-174.41435-174.12933-174.06003 D29 179.93540-179.79505-178.85421-178.56200-178.38597 D30 59.62157 59.91492 60.87423 61.14897 61.26911 D31 -59.48239 -59.22519 -58.27676 -57.97037 -57.80017 D32 -62.14086 -61.99045 -61.25043 -61.15150 -61.20918 D33 177.54531 177.71952 178.47801 178.55948 178.44591 D34 58.44135 58.57942 59.32702 59.44013 59.37663 D35 178.72930 178.78077 179.19815 179.54974 179.88369 D36 -62.10530 -62.04148 -61.60185 -61.21133 -60.82957 D37 58.01704 58.07077 58.48021 58.82814 59.14706 D38 -61.24854 -61.19745 -60.79463 -60.42875 -60.04143 D39 57.91686 57.98030 58.40537 58.81018 59.24531 D40 178.03920 178.09255 178.48743 178.84965 179.22194 D41 58.59290 58.63971 59.06634 59.42352 59.79473 D42 177.75830 177.81746 178.26634 178.66244 179.08147 D43 -62.11936 -62.07029 -61.65161 -61.29809 -60.94190 D44 178.31301 178.31016 178.36492 178.43754 178.61500 D45 -61.54983 -61.54616 -61.48052 -61.45195 -61.35500 D46 58.12111 58.14550 58.22015 58.30531 58.45593 D47 57.30317 57.30999 57.37774 57.43710 57.62906 D48 177.44033 177.45367 177.53230 177.54761 177.65906 D49 -62.88874 -62.85467 -62.76703 -62.69513 -62.53001 D50 -62.79111 -62.76022 -62.71422 -62.66982 -62.51743 D51 57.34604 57.38347 57.44034 57.44069 57.51257 D52 177.01698 177.07513 177.14102 177.19795 177.32350 D53 70.23719 69.95759 69.33618 68.61262 68.05579 D54 -109.11080-109.40629-110.07473-110.82683-111.39672 D55 -168.62762-168.91147-169.53568-170.25370-170.87531 D56 12.02438 11.72464 11.05342 10.30685 9.67218 D57 -48.67563 -48.98955 -49.60776 -50.31558 -50.88739 D58 131.97637 131.64656 130.98134 130.24497 129.66010 D59 -179.33330-179.34113-179.38400-179.40505-179.41571 D60 0.87351 0.86112 0.80937 0.77514 0.74924 D61 0.04609 0.05331 0.05526 0.06145 0.06327 D62 -179.74710-179.74444-179.75138-179.75836-179.77178 D63 179.37162 179.37742 179.42023 179.44529 179.45706 D64 -0.78483 -0.77189 -0.72009 -0.68422 -0.65805 D65 0.00244 -0.00719 -0.00976 -0.01220 -0.01302 D66 179.84599 179.84349 179.84992 179.85829 179.87187 D67 -0.06295 -0.06381 -0.06334 -0.06645 -0.06825 D68 -179.91309-179.91591-179.92224-179.93416-179.94500 D69 179.73291 179.73654 179.74579 179.75569 179.76893 D70 -0.11723 -0.11556 -0.11311 -0.11202 -0.10782 D71 0.02988 0.02650 0.02415 0.02025 0.02097 D72 -179.89283-179.89842-179.90388-179.90823-179.91825 D73 179.87985 179.87843 179.88289 179.88781 179.89758 D74 -0.04286 -0.04649 -0.04513 -0.04067 -0.04165 D75 0.01765 0.01866 0.02041 0.02798 0.02824 D76 -179.89784-179.90263-179.90830-179.90862-179.91928 D77 179.94033 179.94355 179.94840 179.95643 179.96744 D78 0.02484 0.02227 0.01969 0.01983 0.01992 D79 -0.03405 -0.02835 -0.02759 -0.03197 -0.03217 D80 -179.87927-179.88063-179.88876-179.90383-179.91829 D81 179.88159 179.89308 179.90126 179.90475 179.91545 D82 0.03637 0.04080 0.04008 0.03288 0.02933 11 12 13 14 15 Eigenvalues -- -796.93812-796.93762-796.93727-796.93707-796.93705 R1 1.33707 1.33696 1.33693 1.33692 1.33698 R2 1.50242 1.50251 1.50264 1.50271 1.50280 R3 1.09264 1.09247 1.09224 1.09192 1.09146 R4 1.52140 1.52309 1.52421 1.52487 1.52471 R5 1.09320 1.09310 1.09300 1.09293 1.09288 R6 1.10208 1.10234 1.10265 1.10302 1.10341 R7 1.54570 1.54604 1.54631 1.54639 1.54647 R8 1.91748 1.91686 1.91652 1.91635 1.91639 R9 1.09657 1.09648 1.09636 1.09628 1.09629 R10 1.09635 1.09631 1.09620 1.09604 1.09589 R11 1.09664 1.09653 1.09643 1.09635 1.09624 R12 1.89517 1.89488 1.89457 1.89424 1.89394 R13 1.89531 1.89561 1.89591 1.89620 1.89641 R14 1.89555 1.89547 1.89539 1.89532 1.89528 R15 1.09643 1.09641 1.09640 1.09638 1.09639 R16 1.09658 1.09658 1.09656 1.09654 1.09654 R17 1.09609 1.09608 1.09607 1.09606 1.09605 R18 1.09633 1.09633 1.09635 1.09636 1.09638 R19 1.09652 1.09652 1.09653 1.09655 1.09655 R20 1.09643 1.09642 1.09640 1.09639 1.09637 R21 1.40854 1.40854 1.40857 1.40855 1.40859 R22 1.40663 1.40660 1.40655 1.40655 1.40650 R23 1.39511 1.39510 1.39509 1.39510 1.39509 R24 1.08881 1.08884 1.08886 1.08889 1.08891 R25 1.39656 1.39657 1.39659 1.39658 1.39659 R26 1.08731 1.08731 1.08731 1.08731 1.08731 R27 1.39509 1.39509 1.39508 1.39510 1.39509 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39684 1.39685 1.39688 1.39688 1.39690 R30 1.08732 1.08732 1.08732 1.08732 1.08732 R31 1.08754 1.08755 1.08757 1.08758 1.08760 R32 1.09878 1.09877 1.09878 1.09880 1.09880 R33 1.09876 1.09878 1.09880 1.09881 1.09884 R34 1.09559 1.09561 1.09563 1.09566 1.09567 A1 125.25765 125.17193 125.05879 124.95921 124.87544 A2 118.81647 118.95282 119.11851 119.28086 119.44245 A3 115.92117 115.87193 115.82067 115.75914 115.68207 A4 124.79458 124.94415 125.19166 125.49064 125.84513 A5 117.18423 117.02812 116.87054 116.72923 116.60423 A6 117.84458 117.93193 117.90206 117.77606 117.54441 A7 108.06298 108.06914 108.06085 108.00154 107.89177 A8 111.89740 112.07135 112.25921 112.45768 112.67549 A9 111.91812 111.97887 112.00357 112.02913 112.09110 A10 108.32576 107.99786 107.65185 107.30636 106.87767 A11 104.02810 104.25362 104.52496 104.77972 105.11631 A12 112.16029 112.01111 111.87181 111.78140 111.68254 A13 110.99499 111.16000 111.32967 111.50625 111.66998 A14 111.45967 111.39719 111.32486 111.25554 111.17768 A15 111.13015 111.11629 111.10767 111.10399 111.12251 A16 108.03452 107.90301 107.76356 107.60823 107.42865 A17 107.12495 107.12478 107.13098 107.14293 107.17564 A18 107.91704 107.95604 107.99662 108.03145 108.06871 A19 110.42405 110.34358 110.25611 110.20147 110.17413 A20 109.12340 109.18923 109.29318 109.37891 109.49369 A21 108.86405 108.86190 108.85246 108.82100 108.73991 A22 109.44342 109.48407 109.51071 109.52357 109.53422 A23 109.80339 109.86312 109.92761 110.00279 110.06849 A24 109.15927 109.07512 108.97669 108.88853 108.80518 A25 111.27031 111.35063 111.42234 111.49848 111.55136 A26 110.75880 110.71913 110.66118 110.57084 110.50521 A27 112.26777 112.20000 112.15308 112.11966 112.08834 A28 107.34797 107.37938 107.40886 107.43534 107.45999 A29 107.69273 107.70411 107.71500 107.73470 107.74660 A30 107.27443 107.26087 107.25573 107.25958 107.26953 A31 111.01714 110.95901 110.87041 110.79048 110.69498 A32 111.65635 111.62373 111.59984 111.57043 111.56906 A33 111.26534 111.39449 111.55204 111.69831 111.82585 A34 107.51356 107.49945 107.47902 107.46148 107.44647 A35 107.84371 107.79883 107.74838 107.69772 107.64823 A36 107.34879 107.36656 107.38876 107.41662 107.44717 A37 120.56452 120.53781 120.50445 120.49808 120.46590 A38 122.21390 122.23616 122.26496 122.26620 122.29348 A39 117.21982 117.22489 117.22978 117.23516 117.24016 A40 121.61874 121.61846 121.61735 121.61581 121.61456 A41 119.85383 119.85210 119.85080 119.84994 119.84834 A42 118.52726 118.52929 118.53174 118.53417 118.53705 A43 119.97030 119.96717 119.96430 119.96258 119.96000 A44 119.96063 119.96210 119.96534 119.96586 119.96885 A45 120.06896 120.07064 120.07028 120.07150 120.07111 A46 119.60207 119.60404 119.60611 119.60781 119.60977 A47 120.17764 120.17706 120.17578 120.17605 120.17444 A48 120.22026 120.21888 120.21809 120.21614 120.21579 A49 120.03193 120.03345 120.03493 120.03617 120.03769 A50 120.07558 120.07362 120.07338 120.07191 120.07119 A51 119.89248 119.89292 119.89168 119.89192 119.89112 A52 121.55710 121.55195 121.54749 121.54242 121.53778 A53 119.77015 119.77220 119.77561 119.78043 119.78308 A54 118.67267 118.67579 118.67685 118.67710 118.67911 A55 111.45522 111.43236 111.40108 111.37095 111.33331 A56 111.28497 111.31631 111.35759 111.39130 111.41762 A57 111.46970 111.45952 111.44826 111.46402 111.49728 A58 106.49571 106.49615 106.49255 106.48345 106.47839 A59 107.97702 107.97226 107.96999 107.96309 107.94713 A60 107.93651 107.94290 107.95033 107.94545 107.94251 D1 177.12182 177.82014 178.64816 179.50086-179.52722 D2 2.07063 1.46449 0.87642 0.25476 -0.46256 D3 -3.70117 -2.87136 -1.89144 -0.83811 0.39728 D4 -178.75236-179.22701-179.66317 179.91578 179.46194 D5 119.99984 120.37915 120.38053 120.43291 120.76833 D6 -121.28028-120.89477-120.89129-120.84801-120.52647 D7 -0.72470 -0.31650 -0.28289 -0.21180 0.14706 D8 -59.19843 -58.94838 -59.09579 -59.23881 -59.15872 D9 59.52145 59.77771 59.63239 59.48027 59.54649 D10 -179.92297-179.64402-179.75921-179.88352-179.77998 D11 49.99984 54.99982 59.99989 65.00000 70.00001 D12 -69.17801 -63.88166 -58.56146 -53.21479 -47.74404 D13 163.95702 169.26499 174.60101 179.88760-174.73700 D14 -134.97885-128.67460-122.24926-115.76102-109.05677 D15 105.84330 112.44392 119.18939 126.02418 133.19918 D16 -21.02167 -14.40943 -7.64814 -0.87342 6.20621 D17 58.33550 58.16978 58.06952 58.17348 58.64842 D18 178.81047 178.54786 178.33676 178.31607 178.62059 D19 -60.77159 -61.03648 -61.25091 -61.27680 -60.96511 D20 -60.68718 -60.75374 -60.73267 -60.45017 -59.69172 D21 59.78778 59.62434 59.53458 59.69242 60.28044 D22 -179.79427-179.96000 179.94691-179.90045-179.30526 D23 -174.93058-174.99425-175.02220-174.79655-174.14160 D24 -54.45562 -54.61617 -54.75495 -54.65396 -54.16944 D25 65.96233 65.79950 65.65738 65.75317 66.24486 D26 65.67948 65.84379 65.54513 64.97776 64.80691 D27 -54.65646 -54.53415 -54.87717 -55.48067 -55.72040 D28 -173.70518-173.51829-173.79740-174.32571-174.48361 D29 -177.89561-177.56482-177.70360-178.17964-178.25146 D30 61.76845 62.05725 61.87409 61.36193 61.22123 D31 -57.28027 -56.92689 -57.04613 -57.48312 -57.54198 D32 -61.04327 -61.04208 -61.50124 -62.28357 -62.71822 D33 178.62079 178.57998 178.07646 177.25800 176.75447 D34 59.57206 59.59584 59.15623 58.41296 57.99126 D35 -179.66726-179.27908-179.16325-179.16351-179.18727 D36 -60.34369 -59.88971 -59.72828 -59.70542 -59.70725 D37 59.54812 59.91204 59.99588 59.93973 59.88512 D38 -59.52339 -59.07828 -58.87175 -58.79210 -58.68434 D39 59.80018 60.31109 60.56321 60.66599 60.79568 D40 179.69199-179.88715-179.71263-179.68887-179.61194 D41 60.28065 60.68422 60.82598 60.85149 60.90382 D42 179.60422-179.92641-179.73906-179.69042-179.61616 D43 -60.50397 -60.12465 -60.01489 -60.04527 -60.02378 D44 178.86836 179.03552 179.27265 179.59433-179.96218 D45 -61.17016 -61.08223 -60.94678 -60.72060 -60.36097 D46 58.75105 58.92765 59.18307 59.52524 60.01118 D47 57.93192 58.13193 58.39541 58.72287 59.12169 D48 177.89340 178.01418 178.17597 178.40794 178.72290 D49 -62.18539 -61.97594 -61.69418 -61.34621 -60.90496 D50 -62.26675 -62.11301 -61.88430 -61.60254 -61.23942 D51 57.69473 57.76925 57.89627 58.08254 58.36179 D52 177.61594 177.77913 178.02612 178.32838 178.73394 D53 67.36014 66.54272 65.82654 64.81256 63.92546 D54 -112.14220-113.05817-113.83531-114.90586-115.82010 D55 -171.64332-172.52419-173.31408-174.36873-175.29998 D56 8.85434 7.87492 7.02407 5.91285 4.95446 D57 -51.66616 -52.51278 -53.29163 -54.33943 -55.26944 D58 128.83150 127.88633 127.04652 125.94214 124.98500 D59 -179.46104-179.56180-179.62242-179.68254-179.71368 D60 0.69245 0.58061 0.50619 0.41960 0.36939 D61 0.06547 0.05855 0.05601 0.04968 0.04441 D62 -179.78104-179.79904-179.81539-179.84819-179.87253 D63 179.50476 179.60911 179.67373 179.74361 179.77632 D64 -0.60017 -0.48626 -0.41095 -0.33189 -0.28468 D65 -0.01336 -0.00431 0.00138 0.01648 0.02299 D66 179.88170 179.90031 179.91671 179.94098 179.96199 D67 -0.06861 -0.06720 -0.06814 -0.07233 -0.06858 D68 -179.95265-179.95922-179.96765-179.98508-179.99851 D69 179.77987 179.79222 179.80490 179.82684 179.84941 D70 -0.10417 -0.09980 -0.09461 -0.08591 -0.08053 D71 0.01760 0.01986 0.02127 0.02756 0.02434 D72 -179.92428-179.92510-179.92654-179.93474-179.94735 D73 179.90151 179.91176 179.92067 179.94021 179.95420 D74 -0.04037 -0.03319 -0.02714 -0.02208 -0.01749 D75 0.03343 0.03326 0.03495 0.03726 0.04170 D76 -179.92376-179.93004-179.93585-179.94864-179.95705 D77 179.97529 179.97820 179.98273 179.99954-179.98662 D78 0.01809 0.01490 0.01194 0.01364 0.01462 D79 -0.03552 -0.04120 -0.04657 -0.05992 -0.06616 D80 -179.93170-179.94684-179.96280-179.98523 179.99419 D81 179.92176 179.92217 179.92428 179.92600 179.93260 D82 0.02557 0.01653 0.00805 0.00070 -0.00706 16 17 18 19 20 Eigenvalues -- -796.93725-796.93767-796.93824-796.93892-796.93967 R1 1.33712 1.33731 1.33749 1.33770 1.33788 R2 1.50293 1.50304 1.50317 1.50322 1.50328 R3 1.09097 1.09058 1.09025 1.09002 1.08982 R4 1.52380 1.52232 1.52039 1.51834 1.51633 R5 1.09287 1.09293 1.09296 1.09296 1.09296 R6 1.10375 1.10403 1.10431 1.10446 1.10457 R7 1.54652 1.54617 1.54552 1.54472 1.54372 R8 1.91667 1.91719 1.91784 1.91857 1.91939 R9 1.09636 1.09644 1.09656 1.09671 1.09687 R10 1.09573 1.09559 1.09545 1.09534 1.09522 R11 1.09613 1.09610 1.09613 1.09621 1.09630 R12 1.89362 1.89326 1.89299 1.89282 1.89268 R13 1.89657 1.89669 1.89671 1.89670 1.89663 R14 1.89527 1.89520 1.89522 1.89526 1.89530 R15 1.09639 1.09638 1.09636 1.09635 1.09634 R16 1.09653 1.09652 1.09650 1.09648 1.09643 R17 1.09603 1.09600 1.09600 1.09599 1.09600 R18 1.09640 1.09642 1.09643 1.09644 1.09644 R19 1.09655 1.09655 1.09656 1.09656 1.09658 R20 1.09635 1.09631 1.09630 1.09627 1.09625 R21 1.40858 1.40861 1.40859 1.40859 1.40861 R22 1.40651 1.40649 1.40650 1.40652 1.40651 R23 1.39509 1.39508 1.39508 1.39508 1.39508 R24 1.08892 1.08893 1.08895 1.08895 1.08896 R25 1.39659 1.39661 1.39660 1.39659 1.39660 R26 1.08730 1.08730 1.08730 1.08730 1.08730 R27 1.39510 1.39508 1.39509 1.39509 1.39509 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39691 1.39693 1.39693 1.39693 1.39694 R30 1.08732 1.08731 1.08731 1.08731 1.08731 R31 1.08762 1.08764 1.08765 1.08766 1.08766 R32 1.09881 1.09883 1.09884 1.09883 1.09884 R33 1.09885 1.09886 1.09886 1.09889 1.09891 R34 1.09567 1.09569 1.09570 1.09570 1.09570 A1 124.79995 124.72057 124.66938 124.62962 124.60822 A2 119.57600 119.66905 119.73835 119.75468 119.75622 A3 115.62348 115.60778 115.58758 115.60883 115.62776 A4 126.21135 126.55217 126.83086 127.02949 127.18369 A5 116.53324 116.50895 116.53277 116.60518 116.70805 A6 117.20446 116.82337 116.46644 116.15993 115.89575 A7 107.74716 107.57201 107.40152 107.27054 107.15247 A8 112.87024 113.05526 113.21467 113.33727 113.47080 A9 112.14452 112.13830 112.11324 112.06390 111.93423 A10 106.39168 106.03772 105.82739 105.70554 105.73292 A11 105.58859 105.97162 106.18127 106.35748 106.39224 A12 111.57821 111.53225 111.55225 111.54935 111.59697 A13 111.76558 111.79992 111.77020 111.71059 111.62584 A14 111.10780 111.06442 111.03362 111.02617 111.01665 A15 111.17073 111.22525 111.28598 111.34901 111.41601 A16 107.26526 107.15090 107.10972 107.12069 107.18512 A17 107.22632 107.27568 107.31821 107.33173 107.33647 A18 108.10342 108.11989 108.11775 108.09689 108.05616 A19 110.09713 109.99590 109.96472 109.92074 109.90074 A20 109.65176 109.78267 109.84973 109.92065 109.92346 A21 108.69696 108.68899 108.65078 108.62953 108.63175 A22 109.52556 109.50628 109.50582 109.51001 109.52049 A23 110.12823 110.20681 110.26081 110.26681 110.27707 A24 108.71667 108.63702 108.58592 108.57081 108.56520 A25 111.59347 111.65144 111.69447 111.70350 111.70188 A26 110.41876 110.28253 110.18777 110.14258 110.10323 A27 112.08012 112.09591 112.10543 112.11544 112.13173 A28 107.49550 107.53379 107.56502 107.58956 107.61547 A29 107.75951 107.77713 107.78772 107.78997 107.78791 A30 107.27639 107.28543 107.28738 107.28804 107.29029 A31 110.59140 110.49157 110.43855 110.38856 110.38240 A32 111.59811 111.64328 111.67423 111.72181 111.74258 A33 111.93481 112.00751 112.03609 112.02717 111.99740 A34 107.43312 107.41862 107.40194 107.39173 107.38346 A35 107.59517 107.55155 107.52485 107.51540 107.51785 A36 107.47534 107.51248 107.54761 107.57836 107.60007 A37 120.45606 120.44670 120.45140 120.45348 120.45132 A38 122.30070 122.30641 122.29926 122.29841 122.30132 A39 117.24289 117.24674 117.24930 117.24808 117.24735 A40 121.61459 121.61333 121.61180 121.61395 121.61444 A41 119.84780 119.84683 119.84955 119.84968 119.85149 A42 118.53757 118.53979 118.53861 118.53633 118.53402 A43 119.95845 119.95714 119.95722 119.95631 119.95629 A44 119.96918 119.97100 119.97057 119.97069 119.97142 A45 120.07234 120.07183 120.07219 120.07298 120.07227 A46 119.61059 119.61211 119.61306 119.61253 119.61211 A47 120.17430 120.17241 120.17240 120.17309 120.17338 A48 120.21510 120.21548 120.21454 120.21439 120.21451 A49 120.03927 120.04023 120.04011 120.04171 120.04255 A50 120.06977 120.07063 120.06963 120.06937 120.07020 A51 119.89096 119.88914 119.89026 119.88892 119.88725 A52 121.53414 121.53039 121.52846 121.52738 121.52721 A53 119.78762 119.79190 119.79301 119.79796 119.80220 A54 118.67822 118.67768 118.67850 118.67463 118.67055 A55 111.29465 111.26711 111.24479 111.24437 111.24405 A56 111.43936 111.46727 111.48673 111.49881 111.50987 A57 111.52998 111.54712 111.56386 111.57220 111.57756 A58 106.47050 106.46279 106.46260 106.45932 106.45543 A59 107.93377 107.91981 107.90694 107.89905 107.88946 A60 107.94624 107.94887 107.94681 107.93659 107.93285 D1 -178.51827-177.71051-177.20785-176.94174-176.90301 D2 -1.20018 -1.76393 -2.14148 -2.38175 -2.45072 D3 1.76838 2.90143 3.61633 4.05509 4.15845 D4 179.08646 178.84801 178.68269 178.61508 178.61074 D5 121.02111 121.22050 121.34123 121.49542 121.50596 D6 -120.29485-120.10499-119.98642-119.82871-119.81599 D7 0.42105 0.64546 0.78651 0.94532 0.96465 D8 -59.25538 -59.36913 -59.45221 -59.46426 -59.51608 D9 59.42866 59.30538 59.22013 59.21161 59.16197 D10 -179.85544-179.94417 179.99306 179.98564 179.94261 D11 75.00019 80.00014 85.00010 90.00017 95.00016 D12 -42.16653 -36.72634 -31.45041 -26.28679 -21.31996 D13 -169.22255-163.86798-158.73140-153.62459-148.72464 D14 -102.30192 -95.93523 -90.06911 -84.58081 -79.49099 D15 140.53136 147.33829 153.48038 159.13222 164.18889 D16 13.47534 20.19665 26.19939 31.79443 36.78421 D17 59.40917 60.21595 60.74547 61.03342 60.92292 D18 179.19064 179.84583-179.71764-179.46063-179.55247 D19 -60.36571 -59.68217 -59.22822 -58.96012 -59.06480 D20 -58.55488 -57.41304 -56.63038 -56.17272 -56.22891 D21 61.22659 62.21684 62.90650 63.33323 63.29569 D22 -178.32976-177.31116-176.60407-176.16627-176.21664 D23 -173.23552-172.32365-171.67987-171.36021-171.49686 D24 -53.45406 -52.69376 -52.14298 -51.85426 -51.97226 D25 66.98960 67.77824 68.34644 68.64625 68.51541 D26 64.71112 64.73351 64.87178 65.13651 65.32757 D27 -55.85748 -55.83046 -55.71447 -55.47208 -55.28308 D28 -174.58010-174.52807-174.36642-174.13432-173.94148 D29 -178.21116-178.17194-178.12554-177.93845-177.93777 D30 61.22024 61.26409 61.28822 61.45296 61.45158 D31 -57.50237 -57.43351 -57.36374 -57.20929 -57.20681 D32 -63.03537 -63.22055 -63.29432 -63.15295 -63.07572 D33 176.39604 176.21548 176.11944 176.23846 176.31363 D34 57.67342 57.51788 57.46748 57.57622 57.65523 D35 -179.18248-178.84895-178.52494-178.30114-177.98990 D36 -59.68784 -59.35910 -59.03099 -58.80057 -58.48401 D37 59.84916 60.10756 60.38044 60.58778 60.89127 D38 -58.53796 -58.11847 -57.73148 -57.44503 -57.13626 D39 60.95667 61.37137 61.76248 62.05554 62.36962 D40 -179.50632-179.16196-178.82610-178.55611-178.25510 D41 60.97272 61.33056 61.68758 61.96174 62.27644 D42 -179.53265-179.17960-178.81847-178.53770-178.21768 D43 -59.99564 -59.71294 -59.40704 -59.14935 -58.84239 D44 -179.38425-178.63008-178.00769-177.56179-177.19483 D45 -59.85001 -59.15116 -58.56492 -58.13419 -57.76823 D46 60.65425 61.48335 62.15670 62.65442 63.04208 D47 59.70094 60.51001 61.12908 61.58205 61.96531 D48 179.23518 179.98893-179.42815-178.99036-178.60808 D49 -60.26056 -59.37656 -58.70654 -58.20175 -57.79777 D50 -60.67382 -59.90044 -59.31577 -58.86342 -58.49549 D51 58.86042 59.57848 60.12700 60.56418 60.93111 D52 179.36468-179.78700-179.15138-178.64721-178.25858 D53 63.61571 63.23001 62.68724 62.66317 62.49853 D54 -116.16460-116.62410-117.24032-117.26946-117.46698 D55 -175.69469-176.16170-176.73379-176.82154-177.00311 D56 4.52500 3.98419 3.33865 3.24583 3.03138 D57 -55.69346 -56.18606 -56.75791 -56.84629 -57.01235 D58 124.52623 123.95983 123.31453 123.22108 123.02214 D59 -179.74875-179.82270-179.89853-179.89890-179.92988 D60 0.32746 0.25849 0.17876 0.18103 0.15364 D61 0.04240 0.03861 0.03260 0.03705 0.03733 D62 -179.88140-179.88021-179.89012-179.88302-179.87916 D63 179.81435 179.89176 179.96921 179.97089-179.99614 D64 -0.24337 -0.17329 -0.09346 -0.09816 -0.07410 D65 0.02735 0.03323 0.03945 0.03621 0.03731 D66 179.96963 179.96818 179.97678 179.96716 179.95934 D67 -0.06730 -0.06816 -0.06657 -0.06611 -0.06518 D68 179.99691 179.99633 179.99181 179.99120 179.99286 D69 179.85746 179.85168 179.85713 179.85498 179.85237 D70 -0.07833 -0.08383 -0.08449 -0.08770 -0.08959 D71 0.02156 0.02514 0.02798 0.02129 0.01780 D72 -179.95226-179.95291-179.95364-179.95869-179.95862 D73 179.95729 179.96059 179.96955 179.96391 179.95970 D74 -0.01654 -0.01747 -0.01207 -0.01607 -0.01672 D75 0.04678 0.04526 0.04263 0.05051 0.05536 D76 -179.96193-179.96258-179.96528-179.96440-179.96101 D77 -179.97941-179.97670-179.97575-179.96952-179.96824 D78 0.01189 0.01547 0.01634 0.01557 0.01540 D79 -0.07214 -0.07547 -0.07750 -0.08037 -0.08406 D80 179.98496 179.98887 179.98449 179.98793 179.99305 D81 179.93655 179.93235 179.93039 179.93451 179.93228 D82 -0.00635 -0.00331 -0.00761 0.00281 0.00938 21 22 23 24 25 Eigenvalues -- -796.94042-796.94113-796.94178-796.94234-796.94280 R1 1.33807 1.33823 1.33838 1.33855 1.33871 R2 1.50330 1.50337 1.50339 1.50343 1.50342 R3 1.08965 1.08959 1.08957 1.08957 1.08959 R4 1.51432 1.51265 1.51113 1.50978 1.50861 R5 1.09295 1.09291 1.09283 1.09276 1.09269 R6 1.10464 1.10457 1.10444 1.10424 1.10396 R7 1.54265 1.54159 1.54060 1.53976 1.53913 R8 1.92031 1.92124 1.92227 1.92331 1.92438 R9 1.09703 1.09716 1.09728 1.09737 1.09742 R10 1.09511 1.09507 1.09503 1.09497 1.09495 R11 1.09639 1.09647 1.09651 1.09653 1.09651 R12 1.89256 1.89247 1.89238 1.89224 1.89213 R13 1.89661 1.89645 1.89633 1.89622 1.89610 R14 1.89535 1.89541 1.89546 1.89554 1.89561 R15 1.09634 1.09634 1.09634 1.09634 1.09632 R16 1.09640 1.09634 1.09630 1.09626 1.09620 R17 1.09600 1.09599 1.09598 1.09598 1.09598 R18 1.09642 1.09641 1.09641 1.09640 1.09639 R19 1.09661 1.09663 1.09665 1.09668 1.09669 R20 1.09621 1.09621 1.09619 1.09616 1.09615 R21 1.40859 1.40861 1.40864 1.40866 1.40865 R22 1.40654 1.40653 1.40653 1.40653 1.40654 R23 1.39509 1.39508 1.39506 1.39505 1.39506 R24 1.08898 1.08898 1.08899 1.08900 1.08901 R25 1.39658 1.39659 1.39660 1.39661 1.39659 R26 1.08730 1.08730 1.08730 1.08730 1.08730 R27 1.39511 1.39509 1.39508 1.39508 1.39510 R28 1.08708 1.08707 1.08707 1.08707 1.08707 R29 1.39691 1.39693 1.39694 1.39694 1.39692 R30 1.08731 1.08732 1.08732 1.08732 1.08732 R31 1.08765 1.08765 1.08764 1.08763 1.08761 R32 1.09887 1.09885 1.09885 1.09886 1.09886 R33 1.09891 1.09893 1.09895 1.09895 1.09896 R34 1.09570 1.09571 1.09571 1.09571 1.09573 A1 124.59866 124.59253 124.59260 124.59943 124.61476 A2 119.74904 119.73062 119.70412 119.68042 119.65123 A3 115.64535 115.67106 115.69929 115.71792 115.73322 A4 127.30295 127.37653 127.41440 127.43287 127.45027 A5 116.82147 116.95201 117.08397 117.20387 117.30651 A6 115.68170 115.51095 115.38645 115.29247 115.20746 A7 107.07171 107.02995 107.03198 107.06255 107.10924 A8 113.62252 113.75453 113.87847 114.00523 114.14550 A9 111.77669 111.58756 111.37191 111.11735 110.84646 A10 105.86930 106.06114 106.32010 106.61962 106.91976 A11 106.28370 106.17417 106.00469 105.77442 105.52377 A12 111.64865 111.66729 111.67185 111.70057 111.73091 A13 111.53549 111.44617 111.36771 111.28100 111.18994 A14 110.99689 110.98686 110.97805 110.96708 110.95001 A15 111.48913 111.56259 111.62518 111.69202 111.77435 A16 107.27929 107.39043 107.50631 107.63390 107.76029 A17 107.34092 107.33080 107.31605 107.30292 107.29003 A18 107.99655 107.92296 107.84829 107.76702 107.68152 A19 109.92865 109.91557 109.90093 109.90671 109.90671 A20 109.89296 109.87891 109.86297 109.82326 109.77313 A21 108.63229 108.63022 108.63117 108.63748 108.65372 A22 109.51936 109.50928 109.48867 109.48060 109.49250 A23 110.28115 110.28484 110.29433 110.30518 110.31199 A24 108.56370 108.59986 108.64134 108.66616 108.68105 A25 111.68746 111.66633 111.65335 111.62573 111.60739 A26 110.06447 110.02789 109.97506 109.92961 109.89786 A27 112.17128 112.20546 112.24758 112.29355 112.31500 A28 107.62852 107.64771 107.66402 107.68241 107.70051 A29 107.78784 107.77654 107.76989 107.76209 107.75482 A30 107.29139 107.30862 107.32382 107.34195 107.36172 A31 110.38102 110.39683 110.40760 110.42343 110.44745 A32 111.74199 111.78043 111.81513 111.83224 111.85015 A33 111.96528 111.88482 111.80742 111.74708 111.67782 A34 107.37664 107.37003 107.36476 107.35604 107.35489 A35 107.53374 107.55167 107.57450 107.60181 107.62791 A36 107.62720 107.64419 107.66100 107.67201 107.67683 A37 120.46049 120.46085 120.46100 120.45983 120.45408 A38 122.29290 122.29310 122.29469 122.29799 122.30517 A39 117.24660 117.24604 117.24430 117.24218 117.24075 A40 121.61538 121.61564 121.61712 121.61876 121.62051 A41 119.85512 119.85498 119.85508 119.85678 119.85972 A42 118.52945 118.52932 118.52774 118.52438 118.51968 A43 119.95587 119.95601 119.95557 119.95543 119.95470 A44 119.96965 119.97173 119.97292 119.97339 119.97219 A45 120.07447 120.07224 120.07149 120.07115 120.07308 A46 119.61186 119.61163 119.61131 119.61023 119.60976 A47 120.17658 120.17461 120.17387 120.17382 120.17594 A48 120.21156 120.21375 120.21481 120.21594 120.21429 A49 120.04358 120.04380 120.04456 120.04568 120.04651 A50 120.06802 120.07035 120.07147 120.07179 120.06979 A51 119.88839 119.88584 119.88397 119.88253 119.88371 A52 121.52663 121.52681 121.52707 121.52765 121.52771 A53 119.80202 119.80517 119.80754 119.80784 119.80652 A54 118.67130 118.66797 118.66532 118.66443 118.66568 A55 111.24827 111.26202 111.28328 111.30583 111.32931 A56 111.52121 111.51955 111.51887 111.51482 111.50815 A57 111.58145 111.58163 111.58013 111.57617 111.57359 A58 106.45156 106.45246 106.44848 106.44570 106.44507 A59 107.88024 107.87974 107.87552 107.87218 107.87034 A60 107.92520 107.91186 107.89987 107.89067 107.87814 D1 -177.08238-177.40662-177.88437-178.44744-179.03508 D2 -2.39295 -2.24736 -1.99054 -1.66994 -1.32740 D3 3.91971 3.50768 2.87463 2.12000 1.30365 D4 178.60915 178.66694 178.76846 178.89749 179.01134 D5 121.41882 121.43770 121.36188 121.18319 121.04895 D6 -119.89775-119.86972-119.93692-120.10684-120.23070 D7 0.88368 0.89361 0.80955 0.62229 0.47598 D8 -59.54628 -59.44320 -59.36975 -59.36400 -59.27783 D9 59.13715 59.24939 59.33145 59.34597 59.44251 D10 179.91859-179.98728-179.92208-179.92490-179.85080 D11 100.00015 105.00014 110.00005 114.99989 119.99996 D12 -16.52058 -11.80378 -7.19475 -2.65841 1.85588 D13 -143.98879-139.24600-134.56174-129.95207-125.36349 D14 -74.74128 -70.21889 -65.95341 -61.83024 -57.74881 D15 168.73799 172.97719 176.85179-179.48854-175.89288 D16 41.26978 45.53498 49.48480 53.21779 56.88774 D17 60.47409 59.83456 59.05459 58.20615 57.27703 D18 -179.95564 179.47917 178.78751 178.03518 177.19364 D19 -59.50765 -60.12345 -60.87368 -61.69159 -62.59787 D20 -56.74824 -57.53216 -58.55161 -59.70660 -60.97519 D21 62.82203 62.11245 61.18130 60.12243 58.94142 D22 -176.72998-177.49018-178.47988-179.60434 179.14991 D23 -171.99126-172.76453-173.73375-174.80207-175.96109 D24 -52.42099 -53.11992 -54.00083 -54.97304 -56.04449 D25 68.02700 67.27745 66.33798 65.30019 64.16400 D26 65.67366 66.23921 66.66301 66.94730 67.37066 D27 -54.93395 -54.33868 -53.87000 -53.55424 -53.11390 D28 -173.57309-173.01225-172.58514-172.28012-171.83830 D29 -177.83656-177.48413-177.26726-177.20697-177.00338 D30 61.55584 61.93798 62.19973 62.29149 62.51206 D31 -57.08331 -56.73559 -56.51541 -56.43438 -56.21234 D32 -62.84831 -62.32117 -61.89156 -61.59340 -61.16262 D33 176.54409 177.10094 177.57544 177.90506 178.35283 D34 57.90495 58.42736 58.86029 59.17919 59.62842 D35 -177.57148-177.14268-176.81035-176.52856-176.26158 D36 -58.08426 -57.66923 -57.35976 -57.10267 -56.84570 D37 61.29200 61.72625 62.04656 62.32559 62.59991 D38 -56.73869 -56.34187 -56.05144 -55.82015 -55.60754 D39 62.74853 63.13158 63.39915 63.60574 63.80835 D40 -177.87521-177.47294-177.19454-176.96600-176.74605 D41 62.67396 63.11129 63.44575 63.70924 63.95183 D42 -177.83881-177.41526-177.10367-176.86487-176.63228 D43 -58.46255 -58.01978 -57.69735 -57.43661 -57.18667 D44 -176.79393-176.42278-176.22921-176.21164-176.28679 D45 -57.37720 -56.97875 -56.76195 -56.73356 -56.78231 D46 63.44501 63.83578 64.04415 64.05626 63.97755 D47 62.35163 62.75417 62.98883 63.02924 62.97798 D48 -178.23164-177.80181-177.54390-177.49268-177.51755 D49 -57.40943 -56.98728 -56.73781 -56.70286 -56.75769 D50 -58.11256 -57.73051 -57.52033 -57.50344 -57.57924 D51 61.30417 61.71352 61.94694 61.97464 61.92524 D52 -177.87362-177.47195-177.24697-177.23554-177.31491 D53 62.09964 61.94635 61.92654 61.90690 61.93155 D54 -117.90837-118.08989-118.09528-118.10259-118.07993 D55 -177.36490-177.53331-177.56472-177.56668-177.52767 D56 2.62710 2.43045 2.41346 2.42384 2.46086 D57 -57.37401 -57.53009 -57.55524 -57.54509 -57.47811 D58 122.61799 122.43367 122.42294 122.44542 122.51041 D59 -179.97169-179.99710-179.98132-179.96814-179.97231 D60 0.11004 0.09350 0.11244 0.13321 0.13369 D61 0.03591 0.03735 0.03943 0.04088 0.03860 D62 -179.88235-179.87205-179.86681-179.85777-179.85540 D63 -179.94741-179.92711-179.94515-179.96368-179.95858 D64 -0.03541 -0.01806 -0.04108 -0.06467 -0.07106 D65 0.04483 0.03775 0.03369 0.02712 0.03029 D66 179.95684 179.94681 179.93776 179.92613 179.91781 D67 -0.06262 -0.06296 -0.05909 -0.05882 -0.05683 D68 179.99019 179.99384 179.99656-179.99855-179.99218 D69 179.85669 179.84760 179.84836 179.84113 179.83855 D70 -0.09049 -0.09560 -0.09600 -0.09860 -0.09679 D71 0.00817 0.01290 0.00500 0.00800 0.00550 D72 -179.95966-179.95995-179.96421-179.96453-179.96209 D73 179.95530 179.95604 179.94929 179.94767 179.94078 D74 -0.01253 -0.01681 -0.01992 -0.02486 -0.02681 D75 0.07099 0.06072 0.06668 0.05865 0.06203 D76 -179.95285-179.95518-179.95178-179.95081-179.94662 D77 -179.96120-179.96644-179.96413-179.96883-179.97039 D78 0.01497 0.01766 0.01742 0.02170 0.02096 D79 -0.09886 -0.08722 -0.08712 -0.07714 -0.08094 D80 179.98817-179.99728-179.99226-179.97727-179.96970 D81 179.92494 179.92865 179.93130 179.93231 179.92769 D82 0.01196 0.01859 0.02616 0.03217 0.03893 26 27 28 29 30 Eigenvalues -- -796.94313-796.94334-796.94340-796.94333-796.94315 R1 1.33890 1.33911 1.33930 1.33944 1.33959 R2 1.50342 1.50339 1.50340 1.50338 1.50339 R3 1.08960 1.08963 1.08970 1.08987 1.09012 R4 1.50777 1.50717 1.50682 1.50678 1.50717 R5 1.09262 1.09253 1.09246 1.09239 1.09234 R6 1.10362 1.10323 1.10282 1.10240 1.10188 R7 1.53861 1.53830 1.53813 1.53812 1.53839 R8 1.92535 1.92626 1.92714 1.92787 1.92829 R9 1.09745 1.09745 1.09742 1.09737 1.09726 R10 1.09495 1.09496 1.09495 1.09499 1.09508 R11 1.09648 1.09645 1.09639 1.09631 1.09617 R12 1.89206 1.89198 1.89190 1.89179 1.89182 R13 1.89595 1.89580 1.89566 1.89556 1.89533 R14 1.89574 1.89586 1.89606 1.89614 1.89634 R15 1.09633 1.09632 1.09633 1.09636 1.09637 R16 1.09614 1.09608 1.09601 1.09595 1.09588 R17 1.09597 1.09599 1.09598 1.09601 1.09599 R18 1.09638 1.09637 1.09636 1.09635 1.09635 R19 1.09672 1.09673 1.09675 1.09675 1.09674 R20 1.09613 1.09611 1.09611 1.09607 1.09607 R21 1.40867 1.40868 1.40870 1.40870 1.40873 R22 1.40654 1.40655 1.40655 1.40658 1.40659 R23 1.39505 1.39505 1.39505 1.39506 1.39505 R24 1.08901 1.08902 1.08903 1.08903 1.08903 R25 1.39660 1.39659 1.39660 1.39659 1.39661 R26 1.08730 1.08730 1.08730 1.08730 1.08730 R27 1.39509 1.39510 1.39509 1.39510 1.39509 R28 1.08707 1.08707 1.08707 1.08707 1.08707 R29 1.39692 1.39691 1.39691 1.39689 1.39690 R30 1.08732 1.08732 1.08732 1.08733 1.08733 R31 1.08759 1.08757 1.08754 1.08751 1.08749 R32 1.09886 1.09888 1.09888 1.09891 1.09892 R33 1.09896 1.09897 1.09896 1.09896 1.09895 R34 1.09575 1.09577 1.09580 1.09583 1.09580 A1 124.62441 124.64073 124.66114 124.67686 124.67817 A2 119.61598 119.57155 119.54175 119.52498 119.52751 A3 115.75959 115.78725 115.79473 115.79281 115.78585 A4 127.43874 127.39260 127.34865 127.30471 127.29106 A5 117.39248 117.46463 117.51446 117.54676 117.52133 A6 115.15782 115.14254 115.13107 115.12353 115.13799 A7 107.17295 107.24867 107.32669 107.38407 107.43489 A8 114.27483 114.39801 114.51365 114.59344 114.65198 A9 110.57297 110.30970 110.07251 109.89257 109.73321 A10 107.24348 107.57622 107.90384 108.17107 108.33884 A11 105.25455 104.97138 104.64471 104.34322 104.16292 A12 111.75051 111.75513 111.77793 111.83139 111.87913 A13 111.12146 111.07310 111.03786 110.99815 110.96338 A14 110.93849 110.92473 110.91899 110.92333 110.92421 A15 111.84370 111.90151 111.94411 111.98571 112.02610 A16 107.86974 107.97291 108.06190 108.13438 108.17982 A17 107.27926 107.27007 107.26052 107.25312 107.25520 A18 107.59483 107.50625 107.42585 107.35482 107.30091 A19 109.93376 109.94133 110.01324 110.09775 110.13582 A20 109.71604 109.64870 109.57673 109.50439 109.45009 A21 108.66455 108.66428 108.63864 108.63438 108.65679 A22 109.50478 109.54400 109.56708 109.56679 109.58278 A23 110.29488 110.28215 110.25712 110.21608 110.17709 A24 108.70446 108.73731 108.76345 108.79570 108.81192 A25 111.55660 111.53079 111.46426 111.40703 111.34514 A26 109.89090 109.87760 109.88173 109.91060 109.91730 A27 112.35181 112.37004 112.40168 112.44724 112.46802 A28 107.70938 107.72421 107.73189 107.71347 107.71184 A29 107.74360 107.73306 107.72495 107.70889 107.70755 A30 107.38683 107.40514 107.43889 107.45540 107.49522 A31 110.47609 110.51522 110.55748 110.59316 110.63481 A32 111.85139 111.83348 111.81834 111.81510 111.81141 A33 111.61475 111.55507 111.49900 111.43084 111.35832 A34 107.35134 107.35172 107.35627 107.35413 107.36149 A35 107.66431 107.70010 107.73127 107.76745 107.79601 A36 107.68009 107.68572 107.68170 107.68640 107.68801 A37 120.45711 120.46124 120.46446 120.47507 120.48332 A38 122.30533 122.30461 122.30584 122.30101 122.29725 A39 117.23756 117.23415 117.22967 117.22382 117.21935 A40 121.62241 121.62409 121.62610 121.62851 121.62964 A41 119.86081 119.86358 119.86528 119.86753 119.86889 A42 118.51670 118.51226 118.50855 118.50389 118.50139 A43 119.95485 119.95504 119.95570 119.95695 119.95840 A44 119.97318 119.97275 119.97370 119.97194 119.97317 A45 120.07194 120.07217 120.07058 120.07108 120.06839 A46 119.60876 119.60778 119.60630 119.60434 119.60333 A47 120.17561 120.17709 120.17724 120.17940 120.17797 A48 120.21562 120.21512 120.21645 120.21625 120.21869 A49 120.04671 120.04680 120.04656 120.04679 120.04535 A50 120.07053 120.07013 120.07103 120.07025 120.07279 A51 119.88277 119.88307 119.88241 119.88296 119.88186 A52 121.52966 121.53208 121.53561 121.53953 121.54387 A53 119.80448 119.79903 119.79594 119.79084 119.78906 A54 118.66576 118.66879 118.66834 118.66952 118.66694 A55 111.35454 111.37725 111.39491 111.42000 111.43684 A56 111.50492 111.50591 111.50289 111.50608 111.50402 A57 111.56403 111.55735 111.55222 111.54415 111.52523 A58 106.44454 106.44039 106.44064 106.43523 106.43369 A59 107.86915 107.86231 107.85635 107.84658 107.85209 A60 107.86689 107.85993 107.85568 107.84952 107.85032 D1 -179.65250 179.74789 179.16399 178.69430 178.35191 D2 -0.92220 -0.43405 0.08898 0.61206 1.05301 D3 0.39882 -0.51307 -1.42187 -2.18431 -2.75387 D4 179.12912 179.30499 179.50312 179.73346 179.94722 D5 120.88903 120.63826 120.40267 120.01553 119.62455 D6 -120.37669-120.61696-120.84253-121.21770-121.60081 D7 0.30673 0.05362 -0.18302 -0.56945 -0.96605 D8 -59.16051 -59.10968 -59.03123 -59.13537 -59.30689 D9 59.57377 59.63510 59.72358 59.63141 59.46775 D10 -179.74281-179.69432-179.61692-179.72035-179.89749 D11 124.99994 129.99993 134.99982 139.99986 144.99989 D12 6.33222 10.78884 15.25077 19.82258 24.53657 D13 -120.78668-116.21265-111.67389-107.08641-102.34927 D14 -53.75459 -49.82174 -45.90632 -41.87815 -37.64612 D15 -172.42230-169.03283-165.65537-162.05543-158.10944 D16 60.45880 63.96568 67.41997 71.03558 75.00472 D17 56.38756 55.49564 54.72912 54.13687 53.97203 D18 176.38905 175.58592 174.90438 174.37999 174.24991 D19 -63.47372 -64.35989 -65.11887 -65.70256 -65.87341 D20 -62.24017 -63.53103 -64.69718 -65.60262 -65.99029 D21 57.76131 56.55925 55.47807 54.64051 54.28759 D22 177.89855 176.61345 175.45482 174.55795 174.16427 D23 -177.10256-178.25052-179.22805-179.95614 179.74899 D24 -57.10108 -58.16024 -59.05279 -59.71301 -59.97314 D25 63.03616 61.89395 60.92396 60.20444 59.90355 D26 67.83524 68.14605 68.21772 68.23228 68.36519 D27 -52.64548 -52.34535 -52.30185 -52.29415 -52.17043 D28 -171.37147-171.07181-171.00302-170.98994-170.86757 D29 -176.74494-176.62372-176.74477-176.90274-176.87511 D30 62.77435 62.88488 62.73566 62.57083 62.58926 D31 -55.95165 -55.84158 -55.96551 -56.12495 -56.10788 D32 -60.66555 -60.31096 -60.22124 -60.21083 -60.06570 D33 178.85373 179.19764 179.25918 179.26273 179.39867 D34 60.12773 60.47117 60.55801 60.56695 60.70153 D35 -175.91612-175.42672-175.39471-175.77598-175.75992 D36 -56.52614 -56.04340 -56.04143 -56.46321 -56.48411 D37 62.97025 63.47889 63.54677 63.19515 63.24270 D38 -55.30785 -54.87210 -54.86931 -55.28712 -55.30415 D39 64.08213 64.51123 64.48396 64.02565 63.97166 D40 -176.42148-175.96649-175.92783-176.31599-176.30152 D41 64.27751 64.77046 64.80444 64.40079 64.38962 D42 -176.33251-175.84622-175.84229-176.28644-176.33457 D43 -56.83612 -56.32393 -56.25408 -56.62808 -56.60775 D44 -176.43842-176.61934-176.86284-177.23393-177.79507 D45 -56.91836 -57.08425 -57.30354 -57.65545 -58.18165 D46 63.80224 63.58924 63.31505 62.91938 62.34221 D47 62.82098 62.64825 62.34671 61.91697 61.33293 D48 -177.65896-177.81666-178.09399-178.50455-179.05365 D49 -56.93836 -57.14318 -57.47540 -57.92973 -58.52979 D50 -57.73707 -57.93802 -58.23896 -58.63820 -59.19423 D51 61.78300 61.59707 61.32034 60.94028 60.41919 D52 -177.49640-177.72945-178.06107-178.48489-179.05695 D53 61.83633 61.61172 61.56704 61.89387 61.96005 D54 -118.17706-118.37686-118.36993-117.98989-117.92676 D55 -177.59328-177.81653-177.80428-177.40138-177.29817 D56 2.39333 2.19490 2.25876 2.71486 2.81501 D57 -57.52442 -57.68680 -57.64512 -57.24738 -57.13814 D58 122.46219 122.32462 122.41792 122.86886 122.97504 D59 -179.97697-179.95147-179.90062-179.85805-179.86961 D60 0.13129 0.15323 0.19631 0.24043 0.23299 D61 0.03576 0.03767 0.03946 0.03146 0.02280 D62 -179.85598-179.85763-179.86360-179.87007-179.87460 D63 -179.95462-179.97948 179.97079 179.92336 179.93291 D64 -0.07272 -0.09881 -0.14775 -0.19683 -0.19551 D65 0.03240 0.03159 0.03190 0.03602 0.04260 D66 179.91430 179.91227 179.91335 179.91583 179.91418 D67 -0.05431 -0.05486 -0.05619 -0.05161 -0.05022 D68 -179.98866-179.99249-179.99644-179.98811-179.97950 D69 179.83884 179.84181 179.84814 179.85122 179.84854 D70 -0.09551 -0.09582 -0.09210 -0.08529 -0.08074 D71 0.00415 0.00219 0.00093 0.00388 0.01212 D72 -179.96017-179.96320-179.96503-179.95998-179.95340 D73 179.93843 179.93976 179.94112 179.94032 179.94133 D74 -0.02588 -0.02564 -0.02485 -0.02353 -0.02419 D75 0.06267 0.06570 0.06901 0.06227 0.05198 D76 -179.94391-179.94069-179.93934-179.93904-179.94031 D77 -179.97303-179.96892-179.96504-179.97389-179.98251 D78 0.02039 0.02469 0.02661 0.02480 0.02519 D79 -0.08200 -0.08364 -0.08650 -0.08335 -0.08058 D80 -179.96520-179.96562-179.96925-179.96447-179.95356 D81 179.92457 179.92274 179.92183 179.91796 179.91173 D82 0.04137 0.04076 0.03908 0.03684 0.03875 31 32 33 34 35 Eigenvalues -- -796.94286-796.94248-796.94204-796.94156-796.94105 R1 1.33971 1.33983 1.33984 1.33979 1.33969 R2 1.50338 1.50335 1.50327 1.50315 1.50310 R3 1.09038 1.09067 1.09086 1.09097 1.09116 R4 1.50776 1.50877 1.51029 1.51175 1.51337 R5 1.09232 1.09232 1.09227 1.09221 1.09222 R6 1.10144 1.10100 1.10059 1.10033 1.10013 R7 1.53870 1.53930 1.54023 1.54103 1.54204 R8 1.92847 1.92837 1.92786 1.92724 1.92637 R9 1.09715 1.09704 1.09696 1.09689 1.09687 R10 1.09518 1.09533 1.09549 1.09561 1.09577 R11 1.09607 1.09599 1.09592 1.09589 1.09587 R12 1.89185 1.89190 1.89209 1.89247 1.89285 R13 1.89513 1.89485 1.89461 1.89438 1.89414 R14 1.89655 1.89673 1.89696 1.89728 1.89753 R15 1.09639 1.09640 1.09642 1.09649 1.09651 R16 1.09584 1.09580 1.09571 1.09563 1.09555 R17 1.09601 1.09602 1.09605 1.09608 1.09610 R18 1.09633 1.09633 1.09632 1.09633 1.09633 R19 1.09673 1.09671 1.09668 1.09666 1.09662 R20 1.09604 1.09600 1.09598 1.09596 1.09591 R21 1.40874 1.40876 1.40875 1.40879 1.40877 R22 1.40659 1.40663 1.40669 1.40669 1.40675 R23 1.39504 1.39504 1.39506 1.39503 1.39505 R24 1.08904 1.08903 1.08902 1.08900 1.08897 R25 1.39661 1.39660 1.39659 1.39661 1.39659 R26 1.08730 1.08731 1.08731 1.08732 1.08732 R27 1.39509 1.39509 1.39509 1.39505 1.39506 R28 1.08707 1.08707 1.08708 1.08708 1.08708 R29 1.39690 1.39689 1.39688 1.39691 1.39690 R30 1.08733 1.08733 1.08734 1.08734 1.08734 R31 1.08748 1.08748 1.08747 1.08747 1.08749 R32 1.09892 1.09892 1.09893 1.09894 1.09894 R33 1.09894 1.09894 1.09893 1.09892 1.09890 R34 1.09578 1.09578 1.09576 1.09574 1.09572 A1 124.67868 124.67497 124.70450 124.75222 124.75443 A2 119.53302 119.54417 119.50811 119.44498 119.45570 A3 115.77537 115.76513 115.77037 115.78123 115.76696 A4 127.27072 127.22190 127.10541 126.96505 126.89596 A5 117.47279 117.40976 117.37506 117.35360 117.31086 A6 115.17560 115.26155 115.40746 115.56734 115.69616 A7 107.46703 107.49731 107.49332 107.46246 107.38764 A8 114.67626 114.62904 114.48570 114.28333 114.01603 A9 109.68050 109.73466 109.90879 110.28811 110.81697 A10 108.50900 108.58325 108.52077 108.52251 108.40076 A11 103.87352 103.68194 103.58580 103.26187 103.04557 A12 111.96594 112.03039 112.15589 112.30194 112.42917 A13 110.94664 110.94194 110.92451 110.92921 110.94518 A14 110.94849 110.98416 111.02584 111.09285 111.15587 A15 112.02196 111.99250 111.97692 111.87580 111.76800 A16 108.20148 108.19759 108.17881 108.16057 108.11447 A17 107.25827 107.25849 107.24158 107.23256 107.22474 A18 107.27272 107.27460 107.30079 107.35855 107.44208 A19 110.27417 110.37169 110.52764 110.90856 111.19844 A20 109.37001 109.32464 109.27019 109.20305 109.19663 A21 108.60609 108.57523 108.56194 108.38612 108.23810 A22 109.60856 109.61205 109.60435 109.57675 109.53998 A23 110.12541 110.07119 109.96009 109.81337 109.68524 A24 108.82768 108.85591 108.88507 108.91582 108.94102 A25 111.28026 111.22620 111.15206 111.01450 110.93711 A26 109.97892 110.00462 110.08030 110.26542 110.36655 A27 112.47691 112.49934 112.51039 112.52326 112.52825 A28 107.68115 107.65969 107.62820 107.55624 107.51527 A29 107.69911 107.69648 107.69146 107.66996 107.66660 A30 107.52883 107.55911 107.58247 107.61208 107.62568 A31 110.68303 110.73049 110.77552 110.82172 110.84997 A32 111.79199 111.79661 111.80476 111.81067 111.84535 A33 111.27957 111.18460 111.08943 111.01206 110.91918 A34 107.36613 107.37673 107.39235 107.39918 107.41455 A35 107.83833 107.87553 107.90864 107.93538 107.96621 A36 107.69498 107.69359 107.69018 107.68400 107.67007 A37 120.46954 120.46851 120.48648 120.48655 120.49241 A38 122.31816 122.32772 122.31897 122.33045 122.33251 A39 117.21222 117.20363 117.19431 117.18237 117.17398 A40 121.63566 121.64082 121.64442 121.65133 121.65644 A41 119.86823 119.86856 119.86963 119.86656 119.86534 A42 118.49603 118.49053 118.48585 118.48200 118.47807 A43 119.95707 119.95769 119.96003 119.96137 119.96207 A44 119.97315 119.97197 119.97029 119.97150 119.96903 A45 120.06974 120.07029 120.06962 120.06706 120.06880 A46 119.60142 119.59899 119.59636 119.59254 119.59051 A47 120.17944 120.17985 120.18184 120.17926 120.18041 A48 120.21913 120.22116 120.22178 120.22820 120.22907 A49 120.04662 120.04697 120.04594 120.04628 120.04606 A50 120.07060 120.06995 120.06943 120.07140 120.06793 A51 119.88278 119.88308 119.88462 119.88231 119.88600 A52 121.54695 121.55186 121.55890 121.56607 121.57092 A53 119.78537 119.78448 119.78331 119.78781 119.78872 A54 118.66756 118.66352 118.65764 118.64598 118.64024 A55 111.46239 111.49085 111.50082 111.50220 111.49396 A56 111.49012 111.47843 111.47739 111.47141 111.47657 A57 111.50581 111.48319 111.47071 111.46582 111.44332 A58 106.43633 106.43725 106.43400 106.43563 106.43949 A59 107.85640 107.86236 107.86291 107.85753 107.86082 A60 107.85202 107.85179 107.85846 107.87240 107.89289 D1 178.00317 177.81481 177.95572 178.15699 178.60118 D2 1.45021 1.77138 2.00284 2.23199 2.35594 D3 -3.36219 -3.69126 -3.61145 -3.60703 -3.21683 D4 -179.91516-179.73470-179.56432-179.53202-179.46207 D5 119.44968 119.30188 119.04159 118.91520 118.75280 D6 -121.76458-121.90005-122.15851-122.28590-122.44548 D7 -1.15067 -1.31012 -1.56938 -1.68647 -1.83186 D8 -59.23111 -59.24324 -59.44391 -59.37886 -59.48943 D9 59.55463 59.55483 59.35599 59.42004 59.31229 D10 -179.83146-179.85524 179.94512-179.98053 179.92591 D11 149.99988 154.99988 159.99986 164.99986 169.99988 D12 29.28166 34.19551 39.36926 44.51719 49.89059 D13 -97.69673 -92.87860 -87.90834 -83.11893 -78.15419 D14 -33.37936 -28.88381 -23.97876 -19.01229 -13.70240 D15 -154.09759-149.68818-144.60936-139.49497-133.81168 D16 78.92403 83.23771 88.11303 92.86891 98.14353 D17 54.12771 54.63347 55.24621 55.71078 56.15430 D18 174.43794 174.95944 175.56466 176.05413 176.49230 D19 -65.70736 -65.17884 -64.52221 -63.98163 -63.46699 D20 -66.01455 -65.57055 -64.81388 -64.18004 -63.38436 D21 54.29567 54.75543 55.50457 56.16331 56.95365 D22 174.15038 174.61714 175.41770 176.12755 176.99435 D23 179.92652-179.47696-178.63557-177.69042-176.62990 D24 -59.76326 -59.15099 -58.31712 -57.34707 -56.29189 D25 60.09145 60.71073 61.59601 62.61717 63.74881 D26 68.77628 69.15494 69.23787 69.36211 69.70668 D27 -51.82702 -51.48490 -51.45547 -51.49397 -51.28387 D28 -170.46728-170.11510-170.08182-170.01716-169.74844 D29 -176.59756-176.25767-176.15291-176.06677-175.69396 D30 62.79914 63.10250 63.15375 63.07715 63.31548 D31 -55.84112 -55.52771 -55.47260 -55.44603 -55.14908 D32 -59.71226 -59.36439 -59.32901 -59.35892 -59.19493 D33 179.68444 179.99578 179.97765 179.78500 179.81451 D34 61.04418 61.36558 61.35131 61.26182 61.34995 D35 -175.95213-176.33315-177.18829-178.73935 179.71417 D36 -56.71568 -57.14106 -58.03344 -59.64197 -61.22359 D37 63.10162 62.74694 61.94354 60.50921 59.01856 D38 -55.49197 -55.86542 -56.69439 -58.10439 -59.49703 D39 63.74447 63.32666 62.46046 60.99299 59.56521 D40 -176.43822-176.78533-177.56256-178.85582 179.80736 D41 64.20534 63.83528 62.96878 61.48923 60.02649 D42 -176.55821-176.97263-177.87638-179.41338 179.08873 D43 -56.74091 -57.08462 -57.89939 -59.26220 -60.66912 D44 -178.27492-178.78507-179.26091-179.50442-179.76122 D45 -58.63594 -59.09758 -59.51776 -59.71735 -59.91229 D46 61.82880 61.30285 60.81820 60.56148 60.30849 D47 60.71677 60.11278 59.48388 58.83045 58.24308 D48 -179.64426 179.80028 179.22703 178.61752 178.09201 D49 -59.17952 -59.79930 -60.43701 -61.10365 -61.68721 D50 -59.77252 -60.32969 -60.83606 -61.31248 -61.73675 D51 59.86645 59.35780 58.90709 58.47459 58.11218 D52 -179.66880 179.75823 179.24305 178.75342 178.33296 D53 61.68394 62.15770 62.87910 63.36683 64.52919 D54 -118.21072-117.70263-116.94094-116.33638-115.07830 D55 -177.46782-176.92682-176.09023-175.33489-173.98774 D56 2.63752 3.21285 4.08973 4.96190 6.40477 D57 -57.29776 -56.76786 -55.99005 -55.33825 -54.09781 D58 122.80758 123.37181 124.18992 124.95854 126.29470 D59 -179.88224-179.85601-179.82837-179.71757-179.62320 D60 0.21945 0.25318 0.29203 0.40565 0.52049 D61 0.01765 0.01129 0.00064 0.00052 0.00400 D62 -179.88065-179.87952-179.87895-179.87627-179.85231 D63 179.94848 179.91536 179.87827 179.76106 179.65579 D64 -0.18164 -0.22237 -0.26610 -0.37293 -0.47673 D65 0.05057 0.05072 0.05263 0.04857 0.03598 D66 179.92046 179.91299 179.90825 179.91458 179.90346 D67 -0.05185 -0.04778 -0.04247 -0.04195 -0.04210 D68 -179.98242-179.96963-179.95180-179.94785-179.93182 D69 179.84780 179.84448 179.83874 179.83648 179.81614 D70 -0.08276 -0.07737 -0.07059 -0.06942 -0.07359 D71 0.01791 0.02251 0.03153 0.03474 0.04038 D72 -179.94903-179.94233-179.93230-179.93287-179.92595 D73 179.94841 179.94429 179.94077 179.94055 179.92999 D74 -0.01853 -0.02055 -0.02306 -0.02706 -0.03634 D75 0.04895 0.03826 0.02067 0.01336 -0.00123 D76 -179.93996-179.94052-179.94481-179.95027-179.95477 D77 -179.98411-179.99692 179.98448 179.98095 179.96508 D78 0.02697 0.02430 0.01901 0.01732 0.01155 D79 -0.08461 -0.07624 -0.06409 -0.05624 -0.03783 D80 -179.95591-179.94001-179.92129-179.92373-179.90679 D81 179.90433 179.90258 179.90145 179.90746 179.91579 D82 0.03303 0.03881 0.04425 0.03997 0.04683 36 37 38 39 40 Eigenvalues -- -796.94054-796.94000-796.93953-796.93913-796.93879 R1 1.33961 1.33943 1.33905 1.33872 1.33833 R2 1.50302 1.50299 1.50293 1.50292 1.50296 R3 1.09133 1.09121 1.09100 1.09103 1.09082 R4 1.51495 1.51619 1.51707 1.51739 1.51722 R5 1.09225 1.09231 1.09251 1.09276 1.09309 R6 1.10005 1.10016 1.10033 1.10065 1.10104 R7 1.54299 1.54391 1.54546 1.54627 1.54752 R8 1.92576 1.92507 1.92415 1.92363 1.92300 R9 1.09687 1.09692 1.09701 1.09711 1.09725 R10 1.09587 1.09595 1.09614 1.09619 1.09628 R11 1.09588 1.09596 1.09598 1.09602 1.09599 R12 1.89343 1.89414 1.89526 1.89607 1.89679 R13 1.89391 1.89371 1.89338 1.89322 1.89316 R14 1.89783 1.89815 1.89841 1.89866 1.89884 R15 1.09652 1.09657 1.09661 1.09666 1.09668 R16 1.09541 1.09537 1.09544 1.09549 1.09561 R17 1.09612 1.09615 1.09615 1.09615 1.09613 R18 1.09632 1.09631 1.09631 1.09630 1.09632 R19 1.09657 1.09654 1.09650 1.09649 1.09647 R20 1.09587 1.09583 1.09572 1.09565 1.09553 R21 1.40863 1.40858 1.40852 1.40848 1.40845 R22 1.40696 1.40703 1.40706 1.40705 1.40701 R23 1.39517 1.39522 1.39526 1.39528 1.39528 R24 1.08880 1.08877 1.08873 1.08873 1.08871 R25 1.39647 1.39641 1.39636 1.39634 1.39633 R26 1.08733 1.08734 1.08734 1.08734 1.08735 R27 1.39514 1.39518 1.39522 1.39522 1.39523 R28 1.08709 1.08709 1.08710 1.08710 1.08710 R29 1.39680 1.39677 1.39676 1.39677 1.39679 R30 1.08734 1.08734 1.08734 1.08735 1.08735 R31 1.08758 1.08763 1.08768 1.08769 1.08770 R32 1.09893 1.09892 1.09890 1.09889 1.09886 R33 1.09886 1.09884 1.09879 1.09875 1.09875 R34 1.09569 1.09566 1.09566 1.09563 1.09561 A1 124.76150 124.78118 124.79212 124.80863 124.79149 A2 119.44558 119.42285 119.39442 119.39607 119.47401 A3 115.76713 115.76552 115.79243 115.77436 115.71913 A4 126.80217 126.74966 126.77917 126.88628 127.14917 A5 117.28622 117.26188 117.24388 117.22824 117.16404 A6 115.83958 115.94473 115.96870 115.88526 115.67786 A7 107.34137 107.23482 107.08900 106.96807 106.81735 A8 113.62632 113.19535 112.66863 112.19014 111.67033 A9 111.47289 112.32037 113.39294 114.31681 115.34789 A10 108.31232 108.21726 107.76908 107.60569 107.16994 A11 102.77451 102.38253 102.40208 102.15896 102.25632 A12 112.54772 112.67890 112.67258 112.70419 112.62715 A13 110.97674 111.02089 111.03653 111.08483 111.08882 A14 111.25161 111.33890 111.37009 111.42857 111.43734 A15 111.57844 111.37587 111.28719 111.10017 111.05761 A16 108.08570 108.04582 107.97018 107.92729 107.85912 A17 107.20432 107.19449 107.18199 107.18757 107.18526 A18 107.55588 107.67946 107.81112 107.93236 108.03410 A19 111.56224 112.08478 112.46689 112.93297 113.12807 A20 109.19059 109.15072 109.27056 109.29722 109.51921 A21 108.13918 107.84453 107.53992 107.22076 106.92266 A22 109.44476 109.41184 109.40985 109.41672 109.47493 A23 109.47420 109.27583 109.04168 108.82659 108.68351 A24 108.98450 109.01677 109.04442 109.06321 109.01178 A25 110.78219 110.65217 110.53506 110.44775 110.44166 A26 110.45376 110.61152 110.84488 111.00783 111.16461 A27 112.61231 112.63146 112.62603 112.62822 112.58785 A28 107.53929 107.49723 107.42442 107.35362 107.28682 A29 107.64966 107.63372 107.60984 107.59708 107.59137 A30 107.60128 107.60890 107.58708 107.58640 107.54142 A31 110.88834 110.93635 110.97313 110.99374 110.96254 A32 111.96196 111.96870 111.96848 111.92750 111.87539 A33 110.79338 110.72846 110.66122 110.66223 110.76109 A34 107.44933 107.46710 107.49313 107.50631 107.51611 A35 107.97331 108.00323 108.05946 108.09601 108.12122 A36 107.59752 107.56094 107.51160 107.48264 107.43141 A37 120.60613 120.63993 120.64617 120.67063 120.65899 A38 122.22149 122.19076 122.18523 122.16424 122.17580 A39 117.16854 117.16319 117.16084 117.15696 117.15708 A40 121.65218 121.65356 121.65645 121.65884 121.66158 A41 119.84750 119.83756 119.82344 119.82225 119.81944 A42 118.49991 118.50840 118.51957 118.51839 118.51847 A43 119.97007 119.97254 119.97261 119.97337 119.97176 A44 119.96571 119.96499 119.96418 119.96302 119.96153 A45 120.06403 120.06227 120.06301 120.06342 120.06653 A46 119.59160 119.59057 119.58958 119.58726 119.58605 A47 120.18361 120.18695 120.18957 120.19202 120.19212 A48 120.22475 120.22241 120.22075 120.22063 120.22174 A49 120.03762 120.03492 120.03462 120.03409 120.03513 A50 120.06871 120.06890 120.06731 120.06790 120.06570 A51 119.89361 119.89611 119.89798 119.89793 119.89909 A52 121.57995 121.58512 121.58576 121.58935 121.58825 A53 119.79176 119.79701 119.80527 119.80505 119.80279 A54 118.62808 118.61765 118.60873 118.60540 118.60878 A55 111.49622 111.48834 111.45983 111.45009 111.42502 A56 111.47307 111.45347 111.45959 111.44004 111.44079 A57 111.42672 111.42939 111.41571 111.42521 111.43108 A58 106.44410 106.45034 106.46520 106.47067 106.47614 A59 107.86881 107.87538 107.87960 107.88735 107.89801 A60 107.89956 107.91309 107.93265 107.94029 107.94364 D1 179.10228 179.67245-179.32532-178.75612-178.01268 D2 2.33322 2.18779 1.76709 1.42317 0.84705 D3 -2.82635 -2.42339 -1.06663 -0.49406 0.49759 D4 -179.59541-179.90806-179.97421 179.68522 179.35732 D5 118.55388 118.51325 118.66739 118.65988 119.12308 D6 -122.63939-122.69042-122.53239-122.55245-122.09848 D7 -2.03110 -2.07653 -1.89874 -1.91598 -1.45316 D8 -59.58121 -59.45974 -59.64763 -59.65868 -59.43739 D9 59.22552 59.33659 59.15259 59.12900 59.34105 D10 179.83381 179.95049 179.78624 179.76547 179.98637 D11 174.99987 179.99987-175.00008-169.99997-164.99997 D12 55.27301 60.72285 66.67898 72.22622 78.13129 D13 -73.17641 -68.28070 -62.80225 -57.69571 -52.13400 D14 -8.19049 -2.48665 3.91962 9.82283 16.12570 D15 -127.91735-121.76366-114.40132-107.95098-100.74304 D16 103.63323 109.23278 116.11745 122.12709 128.99167 D17 56.59309 56.55893 56.22117 55.70000 55.03699 D18 176.98022 176.98424 176.58222 176.07898 175.33807 D19 -62.89744 -62.81444 -63.08826 -63.52515 -64.15990 D20 -62.58077 -62.15141 -61.70027 -61.69397 -61.61808 D21 57.80637 58.27390 58.66078 58.68500 58.68300 D22 177.92871 178.47522 178.99030 179.08088 179.18503 D23 -175.51017-174.62148-173.92826-173.55183-173.30301 D24 -55.12303 -54.19617 -53.56721 -53.17285 -53.00193 D25 64.99931 66.00514 66.76231 67.22302 67.50010 D26 69.26045 69.42887 70.99836 71.56529 72.78818 D27 -51.84048 -51.94297 -50.70646 -50.48049 -49.62678 D28 -170.29701-170.24775-168.93734-168.56805-167.60439 D29 -176.05570-175.85978-173.98054-173.28666-171.71125 D30 62.84337 62.76838 64.31463 64.66756 65.87379 D31 -55.61315 -55.53640 -53.91624 -53.41999 -52.10382 D32 -59.76214 -59.84326 -58.48086 -58.10169 -57.01349 D33 179.13693 178.78491 179.81431 179.85253-179.42845 D34 60.68041 60.48012 61.58344 61.76497 62.59394 D35 177.36267 175.18306 173.08293 171.26546 169.79541 D36 -63.58788 -65.80180 -67.91849 -69.77635 -71.23346 D37 56.74072 54.66040 52.67704 50.93569 49.50445 D38 -61.68452 -63.59537 -65.29151 -66.75591 -67.76495 D39 57.36493 55.41977 53.70707 52.20228 51.20618 D40 177.69353 175.88198 174.30260 172.91432 171.94409 D41 57.70605 55.69528 53.89148 52.32601 51.20397 D42 176.75551 174.71041 172.89006 171.28420 170.17510 D43 -62.91590 -64.82738 -66.51441 -68.00376 -69.08699 D44 -179.81079-179.80124-179.70556-179.55780-179.16100 D45 -59.81318 -59.74353 -59.58956 -59.43858 -59.08597 D46 60.30762 60.29082 60.33607 60.42371 60.74393 D47 57.80814 57.21731 56.76162 56.30584 56.27083 D48 177.80574 177.27503 176.87763 176.42506 176.34586 D49 -62.07345 -62.69063 -63.19675 -63.71265 -63.82424 D50 -61.88385 -62.23315 -62.41967 -62.62961 -62.49483 D51 58.11376 57.82457 57.69634 57.48961 57.58020 D52 178.23457 177.85891 177.62196 177.35190 177.41010 D53 69.37322 70.93062 72.72211 72.74138 73.10618 D54 -109.89399-108.14328-106.23575-106.18878-105.82658 D55 -168.88825-166.99493-165.06478-164.80098-164.46223 D56 11.84454 13.93116 15.97736 16.26887 16.60501 D57 -49.21452 -47.46006 -45.65465 -45.49822 -45.20299 D58 131.51827 133.46604 135.38750 135.57163 135.86425 D59 -179.22290-179.00682-178.88016-178.85478-178.86511 D60 1.01464 1.24948 1.39124 1.41338 1.39828 D61 0.08028 0.11229 0.12854 0.12736 0.11964 D62 -179.68218-179.63141-179.60007-179.60448-179.61697 D63 179.24712 179.02160 178.87094 178.83676 178.83165 D64 -0.92152 -1.14873 -1.30941 -1.32610 -1.32192 D65 -0.04396 -0.08283 -0.12136 -0.12904 -0.13655 D66 179.78740 179.74684 179.69829 179.70809 179.70987 D67 -0.06930 -0.06962 -0.05184 -0.04287 -0.02642 D68 -179.91194-179.91005-179.89003-179.88721-179.87559 D69 179.69625 179.67738 179.68019 179.69236 179.71351 D70 -0.14639 -0.16306 -0.15800 -0.15198 -0.13566 D71 0.01909 -0.00671 -0.03704 -0.04498 -0.05477 D72 -179.90748-179.91555-179.92447-179.93237-179.94136 D73 179.86157 179.83356 179.80099 179.79921 179.79424 D74 -0.06500 -0.07528 -0.08644 -0.08819 -0.09235 D75 0.01643 0.03551 0.04401 0.04327 0.03815 D76 -179.89934-179.87316-179.84845-179.85202-179.85648 D77 179.94297 179.94432 179.93140 179.93063 179.92470 D78 0.02720 0.03564 0.03894 0.03534 0.03008 D79 -0.00321 0.01085 0.03766 0.04640 0.06040 D80 -179.83647-179.82077-179.78409-179.79263-179.78780 D81 179.91271 179.91969 179.93030 179.94187 179.95520 D82 0.07945 0.08807 0.10856 0.10284 0.10700 41 42 43 44 45 Eigenvalues -- -796.93859-796.93848-796.93843-796.93842-796.93841 R1 1.33799 1.33761 1.33735 1.33708 1.33688 R2 1.50291 1.50296 1.50302 1.50307 1.50314 R3 1.09066 1.09062 1.09049 1.09026 1.09008 R4 1.51677 1.51599 1.51529 1.51466 1.51419 R5 1.09342 1.09384 1.09418 1.09452 1.09481 R6 1.10147 1.10191 1.10244 1.10293 1.10342 R7 1.54850 1.54930 1.54969 1.55003 1.55009 R8 1.92262 1.92218 1.92183 1.92144 1.92116 R9 1.09739 1.09754 1.09768 1.09780 1.09791 R10 1.09633 1.09639 1.09631 1.09621 1.09606 R11 1.09597 1.09590 1.09592 1.09594 1.09600 R12 1.89737 1.89751 1.89750 1.89729 1.89692 R13 1.89322 1.89332 1.89360 1.89409 1.89466 R14 1.89898 1.89888 1.89886 1.89887 1.89888 R15 1.09672 1.09674 1.09673 1.09673 1.09670 R16 1.09567 1.09574 1.09571 1.09567 1.09560 R17 1.09613 1.09613 1.09615 1.09619 1.09624 R18 1.09633 1.09635 1.09637 1.09639 1.09643 R19 1.09646 1.09645 1.09645 1.09646 1.09648 R20 1.09543 1.09540 1.09535 1.09520 1.09507 R21 1.40845 1.40845 1.40844 1.40847 1.40850 R22 1.40694 1.40684 1.40680 1.40673 1.40667 R23 1.39527 1.39523 1.39523 1.39521 1.39519 R24 1.08873 1.08875 1.08875 1.08877 1.08878 R25 1.39635 1.39638 1.39639 1.39640 1.39641 R26 1.08734 1.08734 1.08734 1.08734 1.08734 R27 1.39520 1.39517 1.39515 1.39513 1.39512 R28 1.08710 1.08710 1.08710 1.08709 1.08709 R29 1.39681 1.39685 1.39686 1.39688 1.39689 R30 1.08735 1.08734 1.08734 1.08734 1.08734 R31 1.08766 1.08763 1.08760 1.08755 1.08752 R32 1.09884 1.09883 1.09881 1.09880 1.09878 R33 1.09874 1.09872 1.09872 1.09871 1.09870 R34 1.09557 1.09554 1.09552 1.09550 1.09549 A1 124.82361 124.82672 124.80545 124.79052 124.75676 A2 119.45171 119.52070 119.58427 119.65002 119.72931 A3 115.71549 115.64806 115.60738 115.55806 115.51309 A4 127.31807 127.63337 127.94354 128.26756 128.60045 A5 117.16818 117.14556 117.11475 117.07948 117.03215 A6 115.48065 115.16091 114.86762 114.57516 114.30112 A7 106.75508 106.67964 106.61999 106.56462 106.51489 A8 111.15393 110.71388 110.35838 110.06217 109.85255 A9 116.17099 116.88917 117.41070 117.86867 118.19157 A10 106.82980 106.50623 106.33789 106.19969 106.17202 A11 102.48762 102.74081 102.87795 103.05648 103.16781 A12 112.47014 112.30747 112.21024 112.04901 111.89988 A13 111.09753 111.09275 111.07905 111.06025 111.04603 A14 111.45758 111.46861 111.48714 111.50016 111.51991 A15 110.99072 110.96923 110.96305 110.98516 111.00213 A16 107.80608 107.74697 107.71296 107.68507 107.66712 A17 107.19343 107.20460 107.20536 107.20407 107.20258 A18 108.11879 108.18272 108.21707 108.22868 108.22403 A19 113.22737 113.14561 113.07276 112.89460 112.69629 A20 109.72892 109.93585 110.08070 110.31785 110.54217 A21 106.72216 106.53989 106.46547 106.43003 106.42577 A22 109.57233 109.64365 109.74822 109.90393 110.03995 A23 108.52705 108.51167 108.48778 108.52465 108.61056 A24 108.94453 108.93762 108.84821 108.61487 108.35659 A25 110.42192 110.46862 110.52392 110.59931 110.70123 A26 111.37267 111.50752 111.59016 111.67433 111.66412 A27 112.51952 112.43422 112.33309 112.19694 112.08419 A28 107.23596 107.23001 107.25374 107.30809 107.38327 A29 107.58005 107.57622 107.58155 107.57801 107.58164 A30 107.47649 107.38588 107.31998 107.24710 107.19306 A31 110.92745 110.91023 110.87476 110.78483 110.68085 A32 111.78477 111.73222 111.66902 111.56527 111.47590 A33 110.89099 110.96812 111.09984 111.35449 111.62431 A34 107.51961 107.52916 107.52099 107.49426 107.46142 A35 108.14576 108.16888 108.16845 108.14897 108.11710 A36 107.39907 107.35861 107.33195 107.31259 107.29451 A37 120.65050 120.61602 120.62381 120.58711 120.55653 A38 122.18689 122.21642 122.20859 122.24418 122.27523 A39 117.15624 117.16156 117.16265 117.16569 117.16640 A40 121.66233 121.66028 121.65821 121.65686 121.65699 A41 119.82151 119.82299 119.82634 119.83199 119.83701 A42 118.51565 118.51628 118.51503 118.51073 118.50559 A43 119.97185 119.97113 119.97280 119.97158 119.97077 A44 119.96088 119.96161 119.96045 119.96168 119.96068 A45 120.06710 120.06712 120.06661 120.06659 120.06840 A46 119.58418 119.58412 119.58293 119.58342 119.58282 A47 120.19305 120.19066 120.19126 120.19023 120.19014 A48 120.22268 120.22514 120.22574 120.22629 120.22698 A49 120.03537 120.03574 120.03512 120.03550 120.03659 A50 120.06764 120.06827 120.07100 120.07065 120.07103 A51 119.89691 119.89592 119.89382 119.89380 119.89234 A52 121.58990 121.58704 121.58819 121.58687 121.58635 A53 119.80019 119.79434 119.79195 119.78483 119.77993 A54 118.60975 118.61849 118.61974 118.62817 118.63358 A55 111.40547 111.38918 111.37362 111.36152 111.36457 A56 111.44523 111.44384 111.44360 111.44155 111.43203 A57 111.43823 111.43923 111.43999 111.44242 111.43912 A58 106.48094 106.49101 106.49643 106.51023 106.51875 A59 107.89785 107.90413 107.91576 107.91331 107.92068 A60 107.94733 107.94872 107.94766 107.94880 107.94342 D1 -177.42333-177.06271-176.99444-177.06687-177.39388 D2 0.37691 -0.03827 -0.30707 -0.47226 -0.54721 D3 1.42427 2.12821 2.35658 2.48274 2.25660 D4 179.22451 179.15266 179.04395 179.07735 179.10327 D5 119.32999 119.49732 119.77030 119.99195 120.14062 D6 -121.89553-121.72722-121.45788-121.22819-121.07304 D7 -1.23751 -1.06769 -0.79936 -0.56794 -0.42850 D8 -59.55623 -59.72169 -59.60386 -59.57418 -59.52306 D9 59.21825 59.05377 59.16796 59.20568 59.26328 D10 179.87627 179.71330 179.82648 179.86593 179.90782 D11 -159.99998-154.99998-149.99998-144.99997-139.99996 D12 83.85084 89.50711 94.91980 100.26053 105.42309 D13 -46.44919 -40.79041 -35.36710 -29.91935 -24.62692 D14 22.16794 27.92534 33.24983 38.33404 43.08188 D15 -93.98123 -87.56757 -81.83039 -76.40546 -71.49507 D16 135.71873 142.13491 147.88271 153.41466 158.45492 D17 54.49022 54.09929 53.69167 53.36500 53.07889 D18 174.74359 174.28183 173.83426 173.46822 173.16299 D19 -64.67873 -65.06648 -65.46204 -65.78929 -66.07533 D20 -61.61298 -61.50173 -61.56614 -61.60609 -61.71680 D21 58.64039 58.68081 58.57644 58.49714 58.36730 D22 179.21807 179.33250 179.28015 179.23963 179.12898 D23 -173.30228-173.23014-173.31604-173.41317-173.56906 D24 -53.04891 -53.04760 -53.17345 -53.30995 -53.48496 D25 67.52876 67.60409 67.53026 67.43254 67.27672 D26 73.59983 74.81802 74.59272 74.27164 73.39197 D27 -49.16452 -48.13483 -48.55222 -49.12565 -50.20737 D28 -167.06065-166.02899-166.37430-166.77510-167.66518 D29 -170.43462-168.78454-168.72315-168.74806-169.43784 D30 66.80103 68.26261 68.13191 67.85465 66.96281 D31 -51.09510 -49.63156 -49.69018 -49.79479 -50.49500 D32 -56.07210 -54.72889 -54.82992 -54.98749 -55.71335 D33 -178.83644-177.68174-177.97486-178.38478-179.31270 D34 63.26743 64.42410 64.20306 63.96577 63.22949 D35 169.13684 169.46808 169.56168 170.96328 172.48654 D36 -71.83497 -71.39353 -71.17993 -69.60476 -67.92511 D37 48.92011 49.28107 49.39748 50.84290 52.36705 D38 -68.01208 -67.41738 -67.10956 -65.41054 -63.63609 D39 51.01611 51.72101 52.14882 54.02142 55.95226 D40 171.77120 172.39561 172.72623 174.46908 176.24443 D41 50.83959 51.45811 51.70417 53.23283 54.82443 D42 169.86778 170.59650 170.96255 172.66480 174.41279 D43 -69.37714 -68.72890 -68.46004 -66.88755 -65.29505 D44 -178.86452-178.49418-178.30572-177.70065-177.03946 D45 -58.87010 -58.53466 -58.42295 -57.98139 -57.49015 D46 60.94657 61.24792 61.37282 61.89280 62.48407 D47 56.23366 56.51624 56.62415 57.18100 57.84084 D48 176.22807 176.47575 176.50693 176.90027 177.39015 D49 -63.95525 -63.74167 -63.69731 -63.22555 -62.63563 D50 -62.35961 -62.09602 -61.96717 -61.40682 -60.77579 D51 57.63480 57.86350 57.91560 58.31245 58.77352 D52 177.45148 177.64608 177.71136 178.18663 178.74774 D53 72.56494 72.04132 71.77370 71.06556 70.61864 D54 -106.49148-107.04176-107.39407-108.28407-108.87411 D55 -165.09212-165.82872-166.23984-167.16034-167.79842 D56 15.85146 15.08819 14.59238 13.49003 12.70883 D57 -45.84555 -46.50919 -46.85982 -47.70604 -48.27996 D58 135.09803 134.40772 133.97240 132.94433 132.22729 D59 -178.99481-179.02126-179.10689-179.28402-179.41895 D60 1.26705 1.22369 1.13422 0.95513 0.81815 D61 0.10769 0.10685 0.10167 0.09770 0.09900 D62 -179.63045-179.64821-179.65722-179.66314-179.66390 D63 178.96057 178.98330 179.07406 179.26779 179.42008 D64 -1.18659 -1.15108 -1.05492 -0.86587 -0.71506 D65 -0.12710 -0.12980 -0.12101 -0.10291 -0.08896 D66 179.72573 179.73582 179.75001 179.76343 179.77591 D67 -0.02216 -0.01840 -0.02033 -0.03270 -0.04711 D68 -179.87332-179.88029-179.88333-179.89523-179.90761 D69 179.71929 179.73976 179.74161 179.73120 179.71884 D70 -0.13187 -0.12213 -0.12139 -0.13133 -0.14166 D71 -0.04840 -0.05151 -0.04584 -0.03099 -0.01865 D72 -179.93941-179.95249-179.95009-179.94095-179.93173 D73 179.80261 179.81023 179.81701 179.83139 179.84170 D74 -0.08841 -0.09075 -0.08723 -0.07856 -0.07138 D75 0.02933 0.02897 0.02683 0.02583 0.02843 D76 -179.86849-179.88049-179.88757-179.89307-179.89585 D77 179.92031 179.92991 179.93105 179.93575 179.94148 D78 0.02249 0.02045 0.01665 0.01685 0.01720 D79 0.06114 0.06447 0.05918 0.04328 0.02718 D80 -179.79339-179.80268-179.81331-179.82456-179.83919 D81 179.95913 179.97409 179.97373 179.96233 179.95159 D82 0.10460 0.10694 0.10124 0.09448 0.08522 46 47 48 49 50 Eigenvalues -- -796.93839-796.93835-796.93826-796.93813-796.93798 R1 1.33679 1.33673 1.33667 1.33666 1.33666 R2 1.50327 1.50334 1.50337 1.50341 1.50350 R3 1.08996 1.08980 1.08962 1.08945 1.08936 R4 1.51402 1.51399 1.51407 1.51422 1.51449 R5 1.09506 1.09528 1.09546 1.09557 1.09559 R6 1.10387 1.10427 1.10460 1.10490 1.10509 R7 1.55001 1.54976 1.54940 1.54909 1.54878 R8 1.92083 1.92077 1.92099 1.92125 1.92180 R9 1.09800 1.09808 1.09814 1.09821 1.09825 R10 1.09588 1.09567 1.09546 1.09523 1.09497 R11 1.09608 1.09618 1.09632 1.09640 1.09651 R12 1.89639 1.89588 1.89540 1.89487 1.89446 R13 1.89525 1.89587 1.89653 1.89726 1.89783 R14 1.89883 1.89879 1.89875 1.89863 1.89855 R15 1.09665 1.09661 1.09657 1.09657 1.09654 R16 1.09550 1.09542 1.09537 1.09532 1.09529 R17 1.09626 1.09627 1.09628 1.09627 1.09627 R18 1.09645 1.09649 1.09652 1.09659 1.09662 R19 1.09651 1.09655 1.09659 1.09666 1.09669 R20 1.09494 1.09484 1.09477 1.09476 1.09477 R21 1.40853 1.40855 1.40858 1.40867 1.40867 R22 1.40661 1.40657 1.40653 1.40635 1.40633 R23 1.39519 1.39519 1.39519 1.39513 1.39515 R24 1.08880 1.08882 1.08884 1.08899 1.08899 R25 1.39642 1.39642 1.39643 1.39657 1.39657 R26 1.08734 1.08734 1.08734 1.08733 1.08733 R27 1.39511 1.39511 1.39511 1.39504 1.39503 R28 1.08709 1.08709 1.08709 1.08709 1.08709 R29 1.39690 1.39690 1.39690 1.39698 1.39698 R30 1.08734 1.08733 1.08733 1.08733 1.08733 R31 1.08749 1.08748 1.08747 1.08743 1.08743 R32 1.09875 1.09874 1.09873 1.09872 1.09871 R33 1.09870 1.09871 1.09872 1.09873 1.09875 R34 1.09545 1.09544 1.09545 1.09545 1.09543 A1 124.69018 124.64141 124.61113 124.57893 124.53216 A2 119.84737 119.93170 119.98775 120.03998 120.09895 A3 115.46209 115.42666 115.40087 115.38098 115.36887 A4 128.95370 129.23041 129.43236 129.59545 129.73119 A5 116.95963 116.90288 116.85722 116.80648 116.74583 A6 114.03773 113.83779 113.69842 113.59541 113.52291 A7 106.46717 106.45066 106.46909 106.46311 106.51855 A8 109.69535 109.58130 109.49435 109.45243 109.42996 A9 118.40251 118.50635 118.54167 118.50571 118.40321 A10 106.17170 106.25340 106.39434 106.47896 106.54895 A11 103.29645 103.37035 103.43041 103.60347 103.75515 A12 111.77251 111.66609 111.53650 111.40059 111.28915 A13 111.02443 110.99827 110.97534 110.95125 110.92184 A14 111.54096 111.58312 111.64229 111.67029 111.70940 A15 111.04338 111.07140 111.07215 111.10217 111.15202 A16 107.66088 107.66356 107.67364 107.68194 107.69249 A17 107.19130 107.17564 107.16242 107.15015 107.12761 A18 108.19808 108.16382 108.12700 108.09459 108.04285 A19 112.43801 112.21557 111.99788 111.83748 111.64170 A20 110.71790 110.88480 111.06932 111.21576 111.34753 A21 106.50282 106.57061 106.63235 106.68125 106.82395 A22 110.16729 110.28157 110.37859 110.46371 110.47175 A23 108.74810 108.87739 109.01218 109.17348 109.29013 A24 108.09006 107.82739 107.56121 107.27323 107.07482 A25 110.84388 110.96548 111.07607 111.20046 111.26662 A26 111.55913 111.44836 111.33318 111.21891 111.08211 A27 111.99028 111.91896 111.85845 111.78911 111.78953 A28 107.46474 107.53025 107.59045 107.58838 107.63269 A29 107.59599 107.60960 107.62439 107.63546 107.64969 A30 107.15887 107.14498 107.13960 107.19321 107.20911 A31 110.59175 110.49306 110.38308 110.25421 110.16085 A32 111.39111 111.30968 111.23474 111.05856 111.03354 A33 111.86344 112.11798 112.37797 112.69063 112.86866 A34 107.42865 107.39318 107.35862 107.31082 107.29291 A35 108.08913 108.04858 108.00278 107.96432 107.91025 A36 107.28386 107.27792 107.27487 107.34619 107.35137 A37 120.52928 120.51615 120.50119 120.44553 120.46230 A38 122.30042 122.31123 122.32286 122.35904 122.33728 A39 117.16956 117.17239 117.17593 117.19373 117.19791 A40 121.65479 121.65241 121.64979 121.64488 121.64144 A41 119.84353 119.85034 119.85582 119.85202 119.85376 A42 118.50126 118.49683 118.49399 118.50292 118.50466 A43 119.97009 119.96996 119.96939 119.96059 119.96100 A44 119.96167 119.96104 119.96166 119.96978 119.96962 A45 120.06809 120.06884 120.06878 120.06950 120.06926 A46 119.58350 119.58383 119.58471 119.58972 119.58968 A47 120.18874 120.18855 120.18767 120.18139 120.18149 A48 120.22771 120.22757 120.22757 120.22889 120.22883 A49 120.03695 120.03752 120.03827 120.04318 120.04444 A50 120.07103 120.07159 120.07131 120.06722 120.06673 A51 119.89198 119.89086 119.89040 119.88960 119.88883 A52 121.58504 121.58381 121.58180 121.56780 121.56540 A53 119.77451 119.77150 119.76844 119.76907 119.77001 A54 118.64030 118.64454 118.64962 118.66305 118.66452 A55 111.36579 111.37283 111.38353 111.39119 111.40597 A56 111.42053 111.40582 111.38870 111.37393 111.35909 A57 111.43356 111.43727 111.44504 111.45039 111.44774 A58 106.52175 106.52500 106.52835 106.52592 106.52080 A59 107.93682 107.94467 107.94963 107.95792 107.96824 A60 107.94121 107.93427 107.92443 107.92028 107.91793 D1 -177.85545-178.43790-179.09627-179.73301 179.59561 D2 -0.57395 -0.53296 -0.44840 -0.37130 -0.30186 D3 1.91249 1.38206 0.71466 0.14395 -0.45102 D4 179.19399 179.28700 179.36253 179.50566 179.65151 D5 120.33223 120.43210 120.55763 120.75422 120.97139 D6 -120.88446-120.78556-120.66005-120.47124-120.26057 D7 -0.25449 -0.17201 -0.06550 0.11155 0.30720 D8 -59.44484 -59.39514 -59.26108 -59.12788 -58.98396 D9 59.33848 59.38720 59.52124 59.64666 59.78408 D10 179.96845-179.99925-179.88421-179.77056-179.64815 D11 -134.99989-129.99995-124.99995-120.00004-115.00007 D12 110.52577 115.49453 120.36265 125.28736 130.18746 D13 -19.37438 -14.23095 -9.11926 -3.92302 1.25216 D14 47.65322 52.04259 56.31742 60.62163 64.90008 D15 -66.82112 -62.46293 -58.31999 -54.09097 -49.91239 D16 163.27873 167.81159 172.19810 176.69865-178.84769 D17 52.83860 52.68939 52.61499 52.43502 52.47544 D18 172.91430 172.77908 172.74171 172.57470 172.63480 D19 -66.31432 -66.44507 -66.48836 -66.65677 -66.60133 D20 -61.82495 -61.94273 -62.07042 -62.26740 -62.31750 D21 58.25074 58.14697 58.05630 57.87229 57.84185 D22 179.02212 178.92281 178.82623 178.64081 178.60573 D23 -173.76809-173.96700-174.18055-174.56215-174.77519 D24 -53.69239 -53.87730 -54.05383 -54.42246 -54.61584 D25 67.07898 66.89854 66.71610 66.34606 66.14804 D26 72.05602 70.37606 68.55581 66.52528 64.33335 D27 -51.65307 -53.44431 -55.36912 -57.50173 -59.65751 D28 -168.93043-170.53579-172.27626-174.17063-176.24257 D29 -170.62610-172.21591-173.94919-175.87945-177.94624 D30 65.66481 63.96372 62.12589 60.09355 58.06290 D31 -51.61256 -53.12775 -54.78125 -56.57536 -58.52216 D32 -56.88754 -58.38886 -59.98272 -61.78131 -63.73458 D33 179.40337 177.79077 176.09236 174.19168 172.27457 D34 62.12600 60.69929 59.18522 57.52278 55.68950 D35 174.30425 175.40161 176.39841 177.82982 178.42155 D36 -65.97817 -64.78995 -63.71960 -62.28383 -61.68351 D37 54.13158 55.17613 56.11896 57.49773 58.02530 D38 -61.68080 -60.44202 -59.29093 -57.72252 -57.09592 D39 58.03679 59.36642 60.59106 62.16383 62.79902 D40 178.14653 179.33250-179.57038-178.05461-177.49216 D41 56.61273 57.67673 58.64197 60.00696 60.46684 D42 176.33032 177.48516 178.52395 179.89331-179.63821 D43 -63.55994 -62.54876 -61.63749 -60.32514 -59.92940 D44 -176.51874-175.95706-175.28064-174.97999-174.35569 D45 -57.12528 -56.72598 -56.21293 -56.16747 -55.64108 D46 62.94059 63.45047 64.08627 64.31494 64.95378 D47 58.47681 59.12296 59.87710 60.21719 60.99365 D48 177.87027 178.35404 178.94481 179.02971 179.70826 D49 -62.06386 -61.46951 -60.75598 -60.48787 -59.69688 D50 -60.22041 -59.63892 -58.94348 -58.67378 -57.92392 D51 59.17305 59.59216 60.12423 60.13874 60.79069 D52 179.23892 179.76861-179.57657-179.37884-178.61445 D53 69.99683 69.39537 68.68424 63.39473 62.71856 D54 -109.68089-110.42796-111.27002-117.09346-117.87452 D55 -168.60745-169.36333-170.22365-175.58650-176.34804 D56 11.71483 10.81334 9.82210 3.92531 3.05888 D57 -49.01112 -49.70810 -50.52991 -55.86710 -56.66898 D58 131.31116 130.46857 129.51584 123.64471 122.73794 D59 -179.59024-179.72378-179.84110 179.59503 179.49711 D60 0.64990 0.51610 0.39269 -0.24669 -0.36705 D61 0.10356 0.10838 0.11544 0.05865 0.06050 D62 -179.65630-179.65174-179.65076-179.78307-179.80366 D63 179.61538 179.77087 179.90906-179.48998-179.37711 D64 -0.52648 -0.37217 -0.22908 0.40709 0.52310 D65 -0.07259 -0.05805 -0.04663 0.03685 0.04813 D66 179.78555 179.79890 179.81523 179.93391 179.94834 D67 -0.06830 -0.08700 -0.10654 -0.11596 -0.12674 D68 -179.92367-179.93984-179.95836-179.98986 179.99757 D69 179.69468 179.67626 179.66275 179.72783 179.73920 D70 -0.16068 -0.17658 -0.18906 -0.14607 -0.13649 D71 -0.00176 0.01146 0.02489 0.07623 0.08287 D72 -179.91724-179.90560-179.89771-179.89247-179.88902 D73 179.85345 179.86414 179.87654 179.95000 179.95843 D74 -0.06203 -0.05292 -0.04606 -0.01869 -0.01345 D75 0.03204 0.03778 0.04245 0.01728 0.02350 D76 -179.89732-179.89690-179.90080-179.97301-179.97684 D77 179.94749 179.95481 179.96502 179.98596 179.99538 D78 0.01812 0.02013 0.02177 -0.00433 -0.00497 D79 0.00651 -0.01350 -0.03091 -0.07495 -0.09043 D80 -179.85319-179.87202-179.89427-179.97311-179.99171 D81 179.93600 179.92130 179.91245 179.91536 179.90991 D82 0.07630 0.06278 0.04908 0.01719 0.00863 51 52 53 54 55 Eigenvalues -- -796.93781-796.93763-796.93746-796.93731-796.93721 R1 1.33671 1.33679 1.33689 1.33703 1.33721 R2 1.50357 1.50359 1.50354 1.50347 1.50343 R3 1.08932 1.08928 1.08918 1.08905 1.08899 R4 1.51491 1.51550 1.51623 1.51708 1.51796 R5 1.09554 1.09546 1.09532 1.09511 1.09484 R6 1.10517 1.10515 1.10499 1.10475 1.10443 R7 1.54847 1.54810 1.54773 1.54741 1.54719 R8 1.92253 1.92345 1.92446 1.92551 1.92638 R9 1.09827 1.09828 1.09826 1.09823 1.09819 R10 1.09470 1.09446 1.09427 1.09411 1.09401 R11 1.09661 1.09670 1.09679 1.09689 1.09697 R12 1.89408 1.89374 1.89337 1.89298 1.89258 R13 1.89833 1.89881 1.89928 1.89972 1.90001 R14 1.89846 1.89838 1.89829 1.89821 1.89812 R15 1.09650 1.09648 1.09646 1.09644 1.09640 R16 1.09525 1.09521 1.09526 1.09536 1.09548 R17 1.09627 1.09627 1.09627 1.09626 1.09625 R18 1.09664 1.09666 1.09669 1.09672 1.09672 R19 1.09673 1.09675 1.09677 1.09676 1.09674 R20 1.09481 1.09487 1.09494 1.09503 1.09515 R21 1.40868 1.40870 1.40872 1.40873 1.40875 R22 1.40633 1.40632 1.40628 1.40627 1.40624 R23 1.39518 1.39519 1.39519 1.39519 1.39518 R24 1.08899 1.08898 1.08900 1.08900 1.08901 R25 1.39658 1.39660 1.39662 1.39662 1.39664 R26 1.08732 1.08732 1.08732 1.08733 1.08733 R27 1.39503 1.39501 1.39500 1.39501 1.39501 R28 1.08709 1.08708 1.08708 1.08708 1.08708 R29 1.39697 1.39698 1.39699 1.39701 1.39703 R30 1.08733 1.08734 1.08734 1.08734 1.08734 R31 1.08743 1.08743 1.08744 1.08745 1.08747 R32 1.09870 1.09869 1.09870 1.09872 1.09874 R33 1.09878 1.09881 1.09884 1.09886 1.09887 R34 1.09543 1.09544 1.09546 1.09550 1.09555 A1 124.48925 124.46347 124.45884 124.46311 124.45943 A2 120.14878 120.17331 120.15844 120.09551 120.02322 A3 115.36196 115.36313 115.38226 115.44005 115.51417 A4 129.80988 129.81209 129.72681 129.57247 129.39113 A5 116.68981 116.64883 116.62954 116.63427 116.64754 A6 113.49652 113.52793 113.62609 113.77356 113.94382 A7 106.61894 106.74389 106.92629 107.15947 107.41694 A8 109.42354 109.43979 109.45344 109.46493 109.47723 A9 118.21201 117.94277 117.62802 117.27891 116.91403 A10 106.60678 106.67134 106.73062 106.75366 106.72874 A11 103.91827 104.10652 104.35670 104.64689 104.99011 A12 111.21148 111.13978 111.01248 110.86746 110.70368 A13 110.88452 110.85025 110.82263 110.79595 110.77557 A14 111.74783 111.78250 111.81731 111.85183 111.87648 A15 111.21177 111.26100 111.29120 111.31370 111.33265 A16 107.70496 107.71955 107.72989 107.73944 107.74496 A17 107.10718 107.09077 107.08271 107.07836 107.08067 A18 107.98569 107.93438 107.89203 107.85426 107.82164 A19 111.46307 111.30057 111.11547 110.90920 110.67215 A20 111.43634 111.51996 111.69520 111.91967 112.15794 A21 106.99584 107.17146 107.30194 107.40740 107.48750 A22 110.46214 110.43374 110.36372 110.23854 110.06531 A23 109.38784 109.47883 109.59821 109.74273 109.90739 A24 106.91270 106.76204 106.60113 106.47086 106.41663 A25 111.31316 111.34499 111.37986 111.40977 111.45916 A26 110.94587 110.82165 110.69471 110.53739 110.32387 A27 111.81336 111.84338 111.87620 111.93449 112.01537 A28 107.67742 107.71432 107.73934 107.76615 107.78911 A29 107.66512 107.68138 107.69849 107.71887 107.74175 A30 107.21858 107.23122 107.25132 107.27648 107.31714 A31 110.08641 110.00913 109.89550 109.77003 109.65892 A32 111.02703 111.03226 111.09248 111.22207 111.40534 A33 113.01310 113.13688 113.24138 113.28657 113.22342 A34 107.27738 107.26733 107.26497 107.27012 107.28249 A35 107.85746 107.80173 107.72085 107.62625 107.53553 A36 107.34938 107.35750 107.38378 107.41880 107.48630 A37 120.49443 120.52530 120.52777 120.51567 120.50211 A38 122.30213 122.26945 122.26356 122.27108 122.27737 A39 117.20080 117.20237 117.20500 117.20914 117.21569 A40 121.63675 121.63416 121.63300 121.63125 121.62821 A41 119.85756 119.85749 119.85754 119.85629 119.85336 A42 118.50561 118.50832 118.50945 118.51245 118.51843 A43 119.96308 119.96455 119.96392 119.96307 119.96161 A44 119.96906 119.96950 119.96885 119.96854 119.97026 A45 120.06775 120.06584 120.06715 120.06830 120.06803 A46 119.58939 119.58861 119.58819 119.58916 119.59154 A47 120.18192 120.18212 120.18146 120.18051 120.17816 A48 120.22869 120.22927 120.23035 120.23033 120.23030 A49 120.04440 120.04490 120.04674 120.04799 120.04837 A50 120.06798 120.06835 120.06781 120.06596 120.06383 A51 119.88761 119.88674 119.88544 119.88604 119.88779 A52 121.56542 121.56522 121.56294 121.55917 121.55434 A53 119.76791 119.76772 119.76646 119.76381 119.75865 A54 118.66661 118.66701 118.67056 118.67698 118.68696 A55 111.41966 111.42942 111.43607 111.43830 111.43899 A56 111.35206 111.34954 111.35388 111.37048 111.38436 A57 111.44384 111.44465 111.45249 111.45530 111.45640 A58 106.51705 106.51358 106.50406 106.49473 106.48951 A59 107.97156 107.97151 107.96886 107.96296 107.95525 A60 107.91545 107.91040 107.90235 107.89455 107.89081 D1 178.98831 178.47387 178.12577 177.96703 177.95402 D2 -0.25024 -0.21989 -0.23651 -0.30151 -0.41651 D3 -0.97904 -1.41135 -1.61508 -1.59452 -1.36641 D4 179.78241 179.89490-179.97736-179.86306-179.73694 D5 121.17834 121.42824 121.61726 121.66861 121.80174 D6 -120.05394-119.80365-119.61935-119.56732-119.43110 D7 0.50315 0.74583 0.92824 0.98365 1.12540 D8 -58.85291 -58.68158 -58.63075 -58.75147 -58.85022 D9 59.91481 60.08653 60.13264 60.01261 59.91693 D10 -179.52810-179.36399-179.31977-179.43642-179.52657 D11 -110.00008-105.00009-100.00007 -95.00009 -90.00004 D12 135.07015 139.92043 144.74703 149.58912 154.47323 D13 6.42224 11.59509 16.86101 22.19253 27.59748 D14 69.25809 73.72657 78.40201 83.30868 88.40645 D15 -45.67168 -41.35291 -36.85089 -32.10210 -27.12029 D16 -174.31958-169.67825-164.73691-159.49870-153.99604 D17 52.54028 52.58967 52.73656 53.00695 53.37526 D18 172.71586 172.78370 172.94825 173.23574 173.61368 D19 -66.52535 -66.46497 -66.30950 -66.03077 -65.66429 D20 -62.39729 -62.53629 -62.64145 -62.66277 -62.58975 D21 57.77829 57.65774 57.57023 57.56602 57.64867 D22 178.53707 178.40908 178.31249 178.29951 178.37069 D23 -175.04089-175.40191-175.77188-176.07637-176.31324 D24 -54.86531 -55.20788 -55.56020 -55.84758 -56.07482 D25 65.89347 65.54346 65.18206 64.88590 64.64721 D26 61.94660 59.64220 57.79981 56.28113 55.31986 D27 -61.96557 -64.17480 -65.91809 -67.28555 -68.01955 D28 -178.50503 179.31761 177.59500 176.19826 175.34920 D29 179.80722 177.64744 176.04013 174.82769 174.22979 D30 55.89505 53.83044 52.32222 51.26102 50.89038 D31 -60.64441 -62.67715 -64.16468 -65.25517 -65.74087 D32 -65.86083 -67.87639 -69.33761 -70.43327 -70.95126 D33 170.22700 168.30661 166.94449 166.00006 165.70933 D34 53.68754 51.79902 50.45758 49.48386 49.07808 D35 178.73089 179.04118 179.41768 179.54196 179.84902 D36 -61.37792 -61.08307 -60.73681 -60.66403 -60.43785 D37 58.26632 58.51301 58.82062 58.85744 59.04404 D38 -56.80785 -56.52726 -56.10822 -55.93230 -55.61091 D39 63.08334 63.34848 63.73729 63.86170 64.10223 D40 -177.27242-177.05543-176.70528-176.61682-176.41588 D41 60.61048 60.74539 60.99861 61.02830 61.27922 D42 -179.49833-179.37887-179.15588-179.17770-179.00764 D43 -59.85409 -59.78278 -59.59845 -59.65623 -59.52575 D44 -173.98366-173.47815-172.29760-170.84920-169.10421 D45 -55.33997 -54.89288 -53.75003 -52.29465 -50.49163 D46 65.34839 65.89649 67.19097 68.81913 70.80026 D47 61.53978 62.21608 63.56136 65.20745 67.21610 D48 -179.81653-179.19865-177.89108-176.23800-174.17132 D49 -59.12817 -58.40929 -56.95008 -55.12422 -52.87943 D50 -57.39350 -56.72146 -55.38596 -53.76827 -51.83099 D51 61.25019 61.86380 63.16161 64.78628 66.78159 D52 -178.06145-177.34683-175.89739-174.09994-171.92652 D53 62.61800 62.21609 61.57353 61.70720 61.56619 D54 -117.98955-118.41906-119.14357-119.05150-119.25544 D55 -176.50634-176.94763-177.66698-177.63584-177.92007 D56 2.88610 2.41722 1.61592 1.60546 1.25830 D57 -56.87856 -57.39087 -58.22156 -58.33656 -58.76979 D58 122.51389 121.97398 121.06133 120.90474 120.40859 D59 179.49171 179.47191 179.39371 179.36005 179.29787 D60 -0.39996 -0.45665 -0.56411 -0.60326 -0.66840 D61 0.06909 0.07574 0.07552 0.08137 0.07901 D62 -179.82258-179.85281-179.88230-179.88194-179.88726 D63 -179.36141-179.32967-179.24059-179.20318-179.13833 D64 0.54765 0.59170 0.68655 0.71854 0.77890 D65 0.04998 0.05517 0.06488 0.06188 0.06562 D66 179.95904 179.97654 179.99202 179.98360 179.98285 D67 -0.13834 -0.14916 -0.15538 -0.15963 -0.15898 D68 179.98446 179.96827 179.95447 179.95120 179.94841 D69 179.75475 179.78033 179.80299 179.80416 179.80772 D70 -0.12246 -0.10224 -0.08716 -0.08501 -0.08489 D71 0.08682 0.08984 0.09314 0.09273 0.09255 D72 -179.88875-179.89116-179.89344-179.89346-179.89475 D73 179.96390 179.97230 179.98318 179.98179 179.98505 D74 -0.01167 -0.00870 -0.00340 -0.00440 -0.00225 D75 0.02978 0.03836 0.04436 0.04758 0.04911 D76 -179.97947-179.98476-179.99000-179.98769-179.98781 D77 -179.99466-179.98065-179.96906-179.96624-179.96360 D78 -0.00390 -0.00377 -0.00342 -0.00151 -0.00052 D79 -0.09969 -0.11255 -0.12531 -0.12678 -0.13017 D80 179.99028 179.96524 179.94677 179.95068 179.95174 D81 179.90953 179.91052 179.90898 179.90843 179.90669 D82 -0.00050 -0.01169 -0.01894 -0.01412 -0.01141 56 57 58 59 60 Eigenvalues -- -796.93718-796.93698-796.93763-796.93806-796.93863 R1 1.33742 1.32856 1.33810 1.33838 1.33859 R2 1.50343 1.50295 1.50342 1.50334 1.50326 R3 1.08896 1.08874 1.08927 1.08965 1.09007 R4 1.51868 1.51834 1.51926 1.51907 1.51844 R5 1.09457 1.09397 1.09396 1.09368 1.09349 R6 1.10404 1.10347 1.10304 1.10254 1.10207 R7 1.54735 1.54802 1.54796 1.54799 1.54785 R8 1.92648 1.92582 1.92503 1.92457 1.92418 R9 1.09811 1.09798 1.09793 1.09786 1.09779 R10 1.09399 1.09423 1.09427 1.09440 1.09452 R11 1.09702 1.09717 1.09706 1.09710 1.09713 R12 1.89233 1.89242 1.89243 1.89254 1.89267 R13 1.89990 1.89904 1.89857 1.89742 1.89636 R14 1.89817 1.89856 1.89834 1.89822 1.89805 R15 1.09639 1.09634 1.09642 1.09642 1.09643 R16 1.09562 1.09588 1.09594 1.09606 1.09615 R17 1.09621 1.09604 1.09599 1.09593 1.09589 R18 1.09671 1.09668 1.09670 1.09672 1.09671 R19 1.09668 1.09649 1.09652 1.09651 1.09652 R20 1.09524 1.09515 1.09517 1.09503 1.09495 R21 1.40875 1.40864 1.40871 1.40871 1.40872 R22 1.40624 1.40655 1.40633 1.40635 1.40636 R23 1.39518 1.39529 1.39519 1.39517 1.39515 R24 1.08902 1.08887 1.08906 1.08908 1.08910 R25 1.39664 1.39643 1.39664 1.39664 1.39663 R26 1.08733 1.08735 1.08733 1.08733 1.08733 R27 1.39503 1.39517 1.39507 1.39508 1.39509 R28 1.08708 1.08709 1.08709 1.08709 1.08709 R29 1.39703 1.39689 1.39701 1.39700 1.39701 R30 1.08734 1.08734 1.08735 1.08735 1.08734 R31 1.08748 1.08756 1.08751 1.08753 1.08753 R32 1.09876 1.09875 1.09878 1.09882 1.09882 R33 1.09890 1.09897 1.09895 1.09893 1.09894 R34 1.09557 1.09561 1.09562 1.09563 1.09564 A1 124.44689 124.37095 124.45567 124.51781 124.59188 A2 119.98374 119.93003 119.83835 119.71447 119.58526 A3 115.56086 115.67728 115.67663 115.73036 115.77841 A4 129.23499 129.00426 128.71785 128.39041 128.07679 A5 116.65045 116.63618 116.77818 116.90010 117.03461 A6 114.10606 114.35950 114.50084 114.69042 114.84084 A7 107.69414 108.12607 108.24548 108.44517 108.59778 A8 109.46487 109.42358 109.55215 109.66149 109.80257 A9 116.67591 116.64943 116.00893 115.45220 114.81238 A10 106.54484 106.15884 105.99895 105.83734 105.74906 A11 105.48390 106.08598 106.67470 107.11241 107.45901 A12 110.40672 109.83616 109.84829 109.85907 109.99299 A13 110.75532 110.74956 110.76305 110.79036 110.83453 A14 111.88260 111.87027 111.84215 111.80619 111.76271 A15 111.36532 111.39626 111.42569 111.44330 111.45104 A16 107.73664 107.69999 107.69666 107.70011 107.70862 A17 107.08970 107.11411 107.13195 107.14421 107.15410 A18 107.80132 107.80027 107.77085 107.74648 107.72008 A19 110.41550 110.00237 109.92757 109.80253 109.71145 A20 112.52063 113.14201 113.12995 113.00644 112.72405 A21 107.44013 107.29109 107.33348 107.42688 107.57051 A22 109.83767 109.40793 109.27029 109.13808 109.07559 A23 110.03750 110.13229 110.11747 110.15316 110.17428 A24 106.47457 106.78064 106.98922 107.25839 107.54438 A25 111.48048 111.32686 111.41977 111.38686 111.36937 A26 110.14787 110.04598 110.01592 109.99129 109.98748 A27 112.12050 112.37625 112.31311 112.38319 112.42493 A28 107.77953 107.81472 107.65989 107.61779 107.58059 A29 107.74638 107.71276 107.73109 107.72554 107.71928 A30 107.37280 107.37041 107.50491 107.53809 107.55903 A31 109.55714 109.49469 109.47496 109.51738 109.58743 A32 111.65004 112.18648 112.05473 112.08331 112.09067 A33 113.01830 112.43109 112.38190 112.17326 111.98642 A34 107.29862 107.38415 107.32841 107.33320 107.33786 A35 107.46728 107.43649 107.52411 107.60771 107.69597 A36 107.60343 107.67248 107.85101 107.91145 107.93840 A37 120.48864 120.44328 120.46766 120.42938 120.40308 A38 122.28510 122.36898 122.30319 122.34224 122.36676 A39 117.22143 117.18773 117.22584 117.22639 117.22898 A40 121.62445 121.63699 121.62013 121.62158 121.62184 A41 119.85180 119.86722 119.84914 119.84683 119.84534 A42 118.52374 118.49558 118.53072 118.53158 118.53282 A43 119.96119 119.97389 119.96188 119.95994 119.95818 A44 119.97160 119.95941 119.97580 119.97815 119.97885 A45 120.06714 120.06656 120.06229 120.06190 120.06296 A46 119.59463 119.58441 119.60028 119.60248 119.60449 A47 120.17667 120.18770 120.17680 120.17603 120.17513 A48 120.22870 120.22784 120.22292 120.22148 120.22038 A49 120.04611 120.04081 120.03957 120.03918 120.03934 A50 120.06297 120.06932 120.06604 120.06551 120.06519 A51 119.89090 119.88985 119.89437 119.89529 119.89545 A52 121.55198 121.57590 121.55216 121.55031 121.54707 A53 119.74794 119.75272 119.74217 119.74545 119.75171 A54 118.70004 118.67110 118.70564 118.70421 118.70120 A55 111.44027 111.42561 111.43745 111.42874 111.43004 A56 111.39284 111.40165 111.42423 111.45579 111.47777 A57 111.46601 111.48698 111.47163 111.46176 111.44679 A58 106.47633 106.47419 106.45826 106.45474 106.45336 A59 107.95002 107.94332 107.93287 107.91695 107.90988 A60 107.88838 107.88076 107.88709 107.89294 107.89286 D1 178.17143 178.68242 179.12516 179.75426-179.62002 D2 -0.69542 -1.22053 -1.56002 -1.93091 -2.28168 D3 -0.71878 0.45410 1.18383 2.07569 2.91131 D4 -179.58562-179.44886-179.50136-179.60948-179.75035 D5 122.09245 122.82958 122.66077 122.66159 122.89639 D6 -119.15056-118.42001-118.58611-118.57456-118.32607 D7 1.41527 2.15660 2.00355 2.03752 2.29074 D8 -58.97311 -58.87403 -59.32061 -59.57646 -59.54813 D9 59.78389 59.87638 59.43251 59.18739 59.22941 D10 -179.65029-179.54701-179.97783 179.79947 179.84622 D11 -85.00001 -80.00000 -74.99991 -69.99998 -65.00008 D12 159.54645 164.79006 169.84649 174.87044 179.81503 D13 33.28714 39.37220 44.80339 50.15020 55.28600 D14 93.89047 99.90478 105.67232 111.65406 117.61242 D15 -21.56307 -15.30517 -9.48128 -3.47552 2.42753 D16 -147.82239-140.72303-134.52437-128.19576-122.10149 D17 53.88650 55.24133 55.38464 55.86234 56.31312 D18 174.10457 175.40064 175.53007 176.00667 176.46921 D19 -65.17235 -63.86453 -63.77175 -63.33904 -62.93506 D20 -62.29871 -61.22186 -61.19642 -60.91976 -60.67033 D21 57.91937 58.93745 58.94901 59.22457 59.48576 D22 178.64245 179.67228 179.64719 179.87886-179.91851 D23 -176.35688-175.50174-176.08483-176.23870-176.41246 D24 -56.13881 -55.34242 -55.93939 -56.09437 -56.25637 D25 64.58428 65.39240 64.75879 64.55992 64.33937 D26 55.87056 59.48229 60.05797 60.90085 61.42721 D27 -67.24454 -63.21153 -62.39376 -61.20269 -60.33672 D28 175.88007 179.27986 179.82056-179.30888-178.72348 D29 175.35136 179.94564-179.29074-178.22381-177.65997 D30 52.23625 57.25183 58.25753 59.67265 60.57610 D31 -64.63914 -60.25678 -59.52814 -58.43354 -57.81066 D32 -69.91898 -65.72785 -64.83351 -63.71677 -63.00145 D33 166.96591 171.57833 172.71476 174.17969 175.23462 D34 50.09052 54.06973 54.92908 56.07350 56.84786 D35 -179.73733-177.57153-178.83364-178.70904-178.51123 D36 -60.13901 -58.09491 -59.51080 -59.47585 -59.33805 D37 59.36303 61.50196 60.19426 60.30020 60.48922 D38 -55.07441 -52.70371 -54.12633 -54.33072 -54.58859 D39 64.52391 66.77292 65.19651 64.90248 64.58459 D40 -175.97405-173.63022-175.09843-175.32148-175.58814 D41 61.82851 64.37246 63.11294 63.17759 63.24219 D42 -178.57316-176.15091-177.56422-177.58922-177.58463 D43 -59.07112 -56.55404 -57.85917 -57.81317 -57.75736 D44 -167.39079-166.55885-167.42706-169.60823-171.92982 D45 -48.67164 -47.43737 -48.47135 -50.60058 -52.86536 D46 72.80624 74.09864 73.16506 70.98355 68.62367 D47 69.17144 70.41771 69.75575 67.91648 65.94724 D48 -172.10941-170.46080-171.28854-173.07586-174.98830 D49 -50.63154 -48.92479 -49.65213 -51.49173 -53.49927 D50 -49.94159 -48.75180 -49.44048 -51.40373 -53.52776 D51 68.77756 70.36969 69.51523 67.60393 65.53669 D52 -169.74457-168.09430-168.84836-170.81195-172.97428 D53 61.45923 70.27882 60.67482 60.61480 60.31258 D54 -119.36268-109.68949-120.00546-119.91252-120.09515 D55 -178.29128-170.00663-179.68390-179.81860 179.86749 D56 0.88680 10.02507 -0.36418 -0.34591 -0.54024 D57 -59.30877 -51.30810 -61.03649 -61.15229 -61.36070 D58 119.86932 128.72359 118.28323 118.32039 118.23157 D59 179.28721-179.80368 179.37811 179.51426 179.61885 D60 -0.68030 0.36457 -0.58829 -0.45460 -0.35865 D61 0.06860 0.16622 0.02474 0.01528 0.00615 D62 -179.89891-179.66553-179.94166-179.95358-179.97134 D63 -179.13555 179.92730-179.25847-179.40595-179.51820 D64 0.78816 -0.26780 0.67940 0.53453 0.42488 D65 0.06797 -0.04198 0.08214 0.08272 0.08632 D66 179.99168 179.76292-179.98000-179.97681-179.97061 D67 -0.14724 -0.15419 -0.09962 -0.08549 -0.07510 D68 179.94818 179.98071 179.95441 179.95692 179.95741 D69 179.82069 179.67979 179.86720 179.88377 179.90268 D70 -0.08389 -0.18531 -0.07877 -0.07382 -0.06481 D71 0.08788 0.01273 0.06768 0.05806 0.05227 D72 -179.90618-179.89929-179.94564-179.95915-179.96996 D73 179.99236 179.87769-179.98640-179.98439-179.98026 D74 -0.00170 -0.03433 0.00028 -0.00159 -0.00250 D75 0.04590 0.10894 0.03704 0.03797 0.03834 D76 -179.99477-179.84886 179.98751 179.98754 179.98450 D77 -179.96004-179.97908-179.94964-179.94482-179.93942 D78 -0.00071 0.06312 0.00083 0.00475 0.00674 D79 -0.12581 -0.09411 -0.11411 -0.11051 -0.10985 D80 179.94970-179.90105 179.94740 179.94841 179.94650 D81 179.91479 179.86377 179.93533 179.93984 179.94390 D82 -0.00970 0.05683 -0.00316 -0.00124 0.00025 61 62 63 64 65 Eigenvalues -- -796.93927-796.93995-796.94063-796.94131-796.94193 R1 1.33874 1.33883 1.33890 1.33896 1.33894 R2 1.50316 1.50305 1.50298 1.50296 1.50292 R3 1.09058 1.09103 1.09136 1.09169 1.09195 R4 1.51745 1.51620 1.51469 1.51307 1.51146 R5 1.09337 1.09333 1.09335 1.09336 1.09339 R6 1.10170 1.10139 1.10111 1.10089 1.10078 R7 1.54734 1.54675 1.54627 1.54570 1.54521 R8 1.92392 1.92387 1.92416 1.92462 1.92503 R9 1.09774 1.09769 1.09764 1.09759 1.09754 R10 1.09459 1.09465 1.09469 1.09472 1.09478 R11 1.09718 1.09725 1.09734 1.09744 1.09751 R12 1.89278 1.89287 1.89297 1.89312 1.89328 R13 1.89560 1.89500 1.89445 1.89389 1.89344 R14 1.89792 1.89775 1.89748 1.89723 1.89703 R15 1.09642 1.09642 1.09641 1.09640 1.09640 R16 1.09618 1.09620 1.09619 1.09618 1.09618 R17 1.09591 1.09595 1.09603 1.09612 1.09617 R18 1.09670 1.09666 1.09660 1.09654 1.09649 R19 1.09654 1.09657 1.09659 1.09661 1.09661 R20 1.09495 1.09502 1.09509 1.09516 1.09524 R21 1.40872 1.40873 1.40873 1.40871 1.40869 R22 1.40638 1.40639 1.40643 1.40649 1.40652 R23 1.39513 1.39511 1.39509 1.39508 1.39508 R24 1.08909 1.08909 1.08903 1.08896 1.08892 R25 1.39664 1.39664 1.39662 1.39660 1.39659 R26 1.08733 1.08733 1.08734 1.08734 1.08733 R27 1.39510 1.39510 1.39509 1.39510 1.39511 R28 1.08709 1.08709 1.08708 1.08708 1.08708 R29 1.39700 1.39699 1.39696 1.39693 1.39691 R30 1.08734 1.08734 1.08734 1.08734 1.08734 R31 1.08754 1.08754 1.08754 1.08755 1.08755 R32 1.09884 1.09886 1.09888 1.09891 1.09893 R33 1.09894 1.09894 1.09894 1.09892 1.09892 R34 1.09564 1.09566 1.09566 1.09563 1.09562 A1 124.67623 124.76773 124.85011 124.92192 124.99235 A2 119.44389 119.29954 119.18099 119.10524 119.02878 A3 115.83512 115.89099 115.93001 115.94020 115.95330 A4 127.75243 127.46573 127.25938 127.11095 126.96758 A5 117.19665 117.35652 117.49598 117.63044 117.76011 A6 114.97532 115.07722 115.11687 115.12244 115.14197 A7 108.67799 108.72356 108.76380 108.76335 108.73429 A8 110.00750 110.21966 110.40556 110.60943 110.81198 A9 114.07122 113.36112 112.67974 112.03667 111.51519 A10 105.83446 105.99030 106.16641 106.42741 106.70277 A11 107.60050 107.60476 107.56592 107.41254 107.20832 A12 110.27915 110.62142 110.98172 111.34645 111.64128 A13 110.88669 110.93333 110.96996 111.00737 111.03690 A14 111.72079 111.68171 111.64484 111.60480 111.56582 A15 111.44097 111.42873 111.42775 111.42482 111.41752 A16 107.73248 107.76506 107.79978 107.83893 107.87551 A17 107.16075 107.16256 107.15788 107.15671 107.16234 A18 107.69030 107.66163 107.63343 107.60193 107.57802 A19 109.68840 109.70734 109.69922 109.70884 109.73360 A20 112.32846 111.85876 111.34885 110.82593 110.38234 A21 107.77369 107.98766 108.24219 108.49893 108.67648 A22 109.09649 109.15953 109.24448 109.33910 109.42970 A23 110.16864 110.16530 110.16278 110.13191 110.10007 A24 107.75332 107.93625 108.12225 108.31750 108.50060 A25 111.36438 111.35828 111.34710 111.33622 111.33664 A26 110.00101 110.01059 109.99512 110.00368 110.03825 A27 112.43689 112.45511 112.50198 112.52666 112.52112 A28 107.54980 107.53060 107.54210 107.55156 107.54061 A29 107.71258 107.70517 107.69293 107.67980 107.67276 A30 107.57441 107.57769 107.55670 107.53680 107.52376 A31 109.66986 109.79354 109.95298 110.13442 110.30372 A32 112.05780 112.00585 111.98243 111.96978 111.93806 A33 111.87323 111.76029 111.61088 111.42835 111.27107 A34 107.33684 107.34740 107.36862 107.38951 107.40464 A35 107.76548 107.82855 107.87880 107.92762 107.97652 A36 107.94084 107.91540 107.86315 107.81265 107.77288 A37 120.39521 120.38791 120.40321 120.44970 120.47867 A38 122.37470 122.38197 122.37258 122.33128 122.30285 A39 117.22912 117.22952 117.22420 117.21872 117.21770 A40 121.62254 121.62209 121.62330 121.62450 121.62360 A41 119.84324 119.84534 119.85417 119.85908 119.86023 A42 118.53422 118.53256 118.52249 118.51633 118.51606 A43 119.95716 119.95730 119.96056 119.96399 119.96608 A44 119.97952 119.97941 119.97546 119.97147 119.96895 A45 120.06331 120.06327 120.06394 120.06449 120.06490 A46 119.60563 119.60622 119.60383 119.60144 119.60067 A47 120.17436 120.17397 120.17477 120.17555 120.17554 A48 120.22000 120.21980 120.22140 120.22301 120.22378 A49 120.03956 120.03936 120.03867 120.03784 120.03728 A50 120.06501 120.06548 120.06772 120.06848 120.06935 A51 119.89542 119.89515 119.89360 119.89368 119.89337 A52 121.54586 121.54537 121.54930 121.55339 121.55453 A53 119.75549 119.75628 119.75252 119.74877 119.75009 A54 118.69862 118.69830 118.69810 118.69773 118.69524 A55 111.44533 111.45867 111.46849 111.48081 111.49069 A56 111.48893 111.49584 111.49876 111.49294 111.48609 A57 111.43356 111.42882 111.42627 111.43573 111.44995 A58 106.44741 106.44579 106.44485 106.43914 106.43597 A59 107.90372 107.89430 107.88881 107.87899 107.86298 A60 107.89115 107.88580 107.88147 107.87981 107.88039 D1 -179.15824-178.76394-178.34062-178.07462-177.92068 D2 -2.50007 -2.61103 -2.67393 -2.54618 -2.29351 D3 3.38067 3.68685 4.02455 4.09225 3.99703 D4 -179.96117 179.83976 179.69125 179.62068 179.62420 D5 122.81727 122.72699 122.62044 122.32730 122.15198 D6 -118.39513-118.47397-118.57324-118.86927-119.04657 D7 2.21807 2.13388 2.02934 1.73371 1.56223 D8 -59.63918 -59.64869 -59.67567 -59.77804 -59.71287 D9 59.14843 59.15034 59.13064 59.02539 59.08857 D10 179.76162 179.75820 179.73323 179.62838 179.69738 D11 -60.00002 -54.99996 -49.99983 -44.99992 -40.00000 D12 -175.44343-170.77301-166.11161-161.54160-156.97373 D13 60.03996 64.62137 69.17157 73.58501 78.00148 D14 123.27890 128.77238 134.24526 139.37542 144.27433 D15 7.83549 12.99933 18.13347 22.83374 27.30061 D16 -116.68112-111.60629-106.58335-102.03965 -97.72419 D17 56.65134 56.94298 57.22106 57.43142 57.67569 D18 176.84514 177.18367 177.50600 177.76460 178.04915 D19 -62.63323 -62.36679 -62.10653 -61.91766 -61.69535 D20 -60.57667 -60.53437 -60.50055 -60.54808 -60.53995 D21 59.61713 59.70632 59.78439 59.78510 59.83351 D22 -179.86124-179.84414-179.82814-179.89716-179.91099 D23 -176.67236-176.89342-177.09776-177.30409-177.37076 D24 -56.47856 -56.65273 -56.81282 -56.97091 -56.99730 D25 64.04307 63.79681 63.57465 63.34683 63.25820 D26 61.32866 60.84411 59.69581 58.49912 57.90105 D27 -60.17819 -60.44250 -61.35684 -62.33921 -62.78195 D28 -178.72091-179.07018 179.92749 178.85525 178.34201 D29 -178.02827-178.89722 179.56137 177.88058 176.81578 D30 60.46488 59.81617 58.50872 57.04225 56.13279 D31 -58.07785 -58.81151 -60.20694 -61.76330 -62.74325 D32 -63.04267 -63.54385 -64.70505 -65.96568 -66.66017 D33 175.45048 175.16954 174.24230 173.19600 172.65683 D34 56.90776 56.54186 55.52664 54.39045 53.78079 D35 -178.42167-178.58997-179.08560-179.61213-179.95059 D36 -59.28126 -59.47115 -59.96960 -60.48567 -60.81503 D37 60.58259 60.41539 59.91056 59.39142 59.06565 D38 -54.99382 -55.69306 -56.77187 -57.87923 -58.69280 D39 64.14659 63.42576 62.34413 61.24724 60.44276 D40 -175.98956-176.68770-177.77571-178.87568-179.67656 D41 63.10030 62.65994 61.85818 61.02884 60.47597 D42 -177.75929-178.22124-179.02582-179.84469 179.61153 D43 -57.89544 -58.33470 -59.14565 -59.96761 -60.50779 D44 -173.81612-175.30434-176.76728-178.26998-179.57771 D45 -54.71918 -56.14521 -57.49050 -58.85389 -60.04959 D46 66.66771 65.09062 63.55490 61.98862 60.60954 D47 64.33935 63.09297 61.91444 60.67305 59.55776 D48 -176.56371-177.74790-178.80878-179.91087 179.08588 D49 -55.17682 -56.51207 -57.76338 -59.06835 -60.25499 D50 -55.26140 -56.64615 -57.97982 -59.35487 -60.59465 D51 63.83554 62.51298 61.29696 60.06121 58.93348 D52 -174.77757-176.25119-177.65763-179.09627 179.59261 D53 59.87202 60.27536 62.46116 64.35389 65.10312 D54 -120.49487-120.01411-117.57785-115.44326-114.56859 D55 179.51840-179.92732-177.59728-175.55315-174.68289 D56 -0.84849 -0.21679 2.36371 4.64970 5.64540 D57 -61.56354 -60.82547 -58.28182 -56.02227 -54.94867 D58 118.06957 118.88506 121.67918 124.18057 125.37962 D59 179.64435 179.70782 179.96141-179.77906-179.65567 D60 -0.33640 -0.25827 0.03787 0.33306 0.46528 D61 -0.00717 -0.01726 -0.00154 0.02820 0.03229 D62 -179.98792-179.98335-179.92509-179.85968-179.84675 D63 -179.54454-179.60960-179.86394 179.88197 179.75806 D64 0.38982 0.31308 0.03964 -0.23919 -0.37517 D65 0.09955 0.10957 0.09823 0.07861 0.07621 D66 -179.96608-179.96774-179.99819 179.95745 179.94298 D67 -0.06923 -0.06659 -0.07575 -0.09083 -0.09219 D68 179.96122 179.97273 179.98909 179.99503-179.99762 D69 179.91176 179.89993 179.84878 179.79851 179.78843 D70 -0.05779 -0.06075 -0.08638 -0.11563 -0.11700 D71 0.05445 0.05970 0.05739 0.04668 0.04348 D72 -179.96895-179.95937-179.94484-179.93462-179.92953 D73 -179.97602-179.97965 179.99249 179.96073 179.94882 D74 0.00058 0.00128 -0.00974 -0.02057 -0.02419 D75 0.03609 0.03077 0.03736 0.05799 0.06284 D76 179.98448 179.99008-179.98403-179.95004-179.93868 D77 -179.94050-179.95015-179.96041-179.96072-179.96416 D78 0.00789 0.00916 0.01820 0.03125 0.03432 D79 -0.11558 -0.11809 -0.11764 -0.12279 -0.12481 D80 179.94938 179.95842 179.97778 179.99714-179.99294 D81 179.93594 179.92253 179.90371 179.88524 179.87671 D82 0.00090 -0.00095 -0.00086 0.00516 0.00858 66 67 68 69 70 Eigenvalues -- -796.94250-796.94300-796.94339-796.94368-796.94387 R1 1.33888 1.33883 1.33879 1.33871 1.33864 R2 1.50287 1.50285 1.50285 1.50285 1.50286 R3 1.09206 1.09211 1.09213 1.09213 1.09214 R4 1.50988 1.50848 1.50726 1.50620 1.50548 R5 1.09349 1.09356 1.09359 1.09359 1.09361 R6 1.10071 1.10071 1.10075 1.10079 1.10085 R7 1.54494 1.54455 1.54425 1.54431 1.54423 R8 1.92545 1.92596 1.92633 1.92631 1.92642 R9 1.09747 1.09741 1.09734 1.09725 1.09718 R10 1.09486 1.09492 1.09499 1.09511 1.09520 R11 1.09755 1.09759 1.09762 1.09759 1.09759 R12 1.89345 1.89360 1.89375 1.89394 1.89410 R13 1.89314 1.89297 1.89286 1.89281 1.89285 R14 1.89686 1.89672 1.89661 1.89650 1.89636 R15 1.09638 1.09638 1.09640 1.09641 1.09641 R16 1.09619 1.09618 1.09620 1.09626 1.09627 R17 1.09621 1.09625 1.09627 1.09624 1.09625 R18 1.09645 1.09642 1.09638 1.09636 1.09633 R19 1.09660 1.09661 1.09661 1.09661 1.09662 R20 1.09534 1.09543 1.09550 1.09555 1.09561 R21 1.40867 1.40867 1.40867 1.40867 1.40867 R22 1.40658 1.40659 1.40659 1.40663 1.40667 R23 1.39509 1.39508 1.39507 1.39506 1.39507 R24 1.08889 1.08887 1.08886 1.08885 1.08884 R25 1.39657 1.39657 1.39658 1.39657 1.39657 R26 1.08733 1.08733 1.08733 1.08733 1.08732 R27 1.39512 1.39511 1.39511 1.39510 1.39510 R28 1.08708 1.08708 1.08708 1.08708 1.08708 R29 1.39688 1.39687 1.39687 1.39686 1.39685 R30 1.08733 1.08733 1.08733 1.08733 1.08733 R31 1.08756 1.08756 1.08756 1.08758 1.08758 R32 1.09894 1.09894 1.09893 1.09893 1.09892 R33 1.09891 1.09889 1.09886 1.09883 1.09881 R34 1.09563 1.09563 1.09564 1.09565 1.09563 A1 125.05433 125.08625 125.10387 125.12512 125.13474 A2 118.93361 118.87087 118.84023 118.80762 118.80088 A3 115.99102 116.02826 116.04755 116.06191 116.06192 A4 126.82268 126.73122 126.66231 126.56878 126.52181 A5 117.87396 117.96301 118.02742 118.07414 118.08395 A6 115.17696 115.20562 115.24802 115.32230 115.38156 A7 108.69166 108.63185 108.56469 108.48539 108.41830 A8 110.98000 111.13813 111.26560 111.32295 111.39772 A9 111.09864 110.75364 110.56511 110.59980 110.49402 A10 106.94609 107.27709 107.60530 107.81621 108.08123 A11 107.05323 106.75265 106.38097 106.12795 105.84518 A12 111.85410 112.06928 112.22835 112.24422 112.34652 A13 111.04720 111.05899 111.06293 111.03936 111.01257 A14 111.53647 111.51280 111.49658 111.49099 111.47903 A15 111.41164 111.38760 111.35613 111.33897 111.33505 A16 107.90963 107.95025 107.98688 108.01445 108.05221 A17 107.16762 107.17648 107.18717 107.19611 107.20308 A18 107.56542 107.55433 107.55356 107.56624 107.56691 A19 109.71670 109.77541 109.89321 109.97944 110.04560 A20 110.06869 109.73409 109.44837 109.38710 109.21991 A21 108.81962 108.94178 108.98433 108.92104 108.98307 A22 109.49944 109.56892 109.61642 109.59014 109.60235 A23 110.06145 110.02489 110.00396 109.99888 109.96211 A24 108.65738 108.77700 108.87367 108.94263 109.00537 A25 111.34163 111.33650 111.31876 111.29878 111.28623 A26 110.07507 110.12165 110.17661 110.22875 110.26439 A27 112.51154 112.50274 112.50268 112.50903 112.51252 A28 107.53129 107.51042 107.47639 107.44311 107.42347 A29 107.66664 107.66138 107.65737 107.65375 107.65204 A30 107.50526 107.49691 107.49542 107.49123 107.48425 A31 110.43731 110.57536 110.70502 110.75680 110.84430 A32 111.91929 111.87136 111.81470 111.80204 111.76521 A33 111.14951 111.04858 110.96322 110.93759 110.89880 A34 107.41670 107.41857 107.42303 107.42979 107.43764 A35 108.01696 108.05653 108.09734 108.12242 108.14123 A36 107.72980 107.70145 107.67045 107.62485 107.58599 A37 120.51473 120.52972 120.52229 120.50937 120.53222 A38 122.26712 122.25120 122.25822 122.27147 122.24771 A39 117.21673 117.21743 117.21782 117.21725 117.21818 A40 121.62167 121.62041 121.62110 121.62005 121.61722 A41 119.86268 119.86240 119.86156 119.86363 119.86287 A42 118.51553 118.51708 118.51723 118.51620 118.51977 A43 119.96915 119.97003 119.96941 119.97141 119.97338 A44 119.96625 119.96561 119.96591 119.96376 119.96362 A45 120.06451 120.06429 120.06460 120.06476 120.06291 A46 119.60013 119.60023 119.60026 119.60010 119.60090 A47 120.17574 120.17565 120.17563 120.17470 120.17455 A48 120.22412 120.22411 120.22410 120.22519 120.22454 A49 120.03594 120.03561 120.03663 120.03643 120.03480 A50 120.07045 120.07086 120.06972 120.07171 120.07271 A51 119.89361 119.89353 119.89365 119.89186 119.89249 A52 121.55624 121.55617 121.55463 121.55463 121.55539 A53 119.75185 119.75387 119.75890 119.76825 119.77093 A54 118.69176 118.68980 118.68630 118.67697 118.67351 A55 111.49109 111.50165 111.51232 111.50722 111.50559 A56 111.48417 111.46988 111.45086 111.43766 111.41431 A57 111.45466 111.45094 111.45164 111.45762 111.46524 A58 106.43742 106.44002 106.44584 106.45641 106.46374 A59 107.85149 107.85191 107.85155 107.85096 107.85697 A60 107.88698 107.89196 107.89466 107.89775 107.90275 D1 -177.74197-177.82160-178.10046-178.35792-178.73877 D2 -2.04571 -1.65151 -1.11879 -0.61254 -0.09950 D3 3.99748 3.62825 2.99426 2.51839 1.85591 D4 179.69373 179.79834 179.97593-179.73623-179.50482 D5 122.08088 121.75778 121.37579 121.11867 120.82616 D6 -119.11686-119.43915-119.81935-120.07529-120.37516 D7 1.50228 1.17393 0.78456 0.52758 0.22326 D8 -59.61273 -59.65516 -59.69156 -59.73610 -59.75395 D9 59.18953 59.14791 59.11329 59.06994 59.04473 D10 179.80867 179.76098 179.71721 179.67281 179.64315 D11 -35.00008 -29.99998 -25.00011 -20.00006 -15.00016 D12 -152.34082-147.79986-143.23475-138.47758-133.80513 D13 82.54015 86.93962 91.34376 96.01200 100.57489 D14 149.20352 153.73864 157.94558 162.20071 166.32861 D15 31.86278 35.93876 39.71094 43.72319 47.52364 D16 -93.25624 -89.32176 -85.71054 -81.78723 -78.09634 D17 57.99035 58.25405 58.50590 58.77817 58.95816 D18 178.39432 178.70166 178.99176 179.27917 179.48072 D19 -61.39033 -61.12973 -60.87316 -60.58513 -60.39354 D20 -60.41141 -60.36426 -60.30522 -60.10042 -60.04810 D21 59.99256 60.08335 60.18063 60.40058 60.47445 D22 -179.79209-179.74805-179.68429-179.46372-179.39981 D23 -177.31659-177.22524-177.00494-176.63112-176.45585 D24 -56.91262 -56.77763 -56.51909 -56.13013 -55.93330 D25 63.30273 63.39098 63.61599 64.00557 64.19244 D26 57.60197 57.17131 57.24635 58.31447 58.39396 D27 -62.95763 -63.30046 -63.17828 -62.09294 -61.96455 D28 178.07362 177.70943 177.85736 178.93264 179.04648 D29 176.13438 175.26177 174.93835 175.78458 175.56874 D30 55.57478 54.79000 54.51372 55.37716 55.21023 D31 -63.39397 -64.20010 -64.45064 -63.59726 -63.77874 D32 -67.02508 -67.56253 -67.62968 -66.67498 -66.68911 D33 172.41532 171.96570 171.94569 172.91761 172.95238 D34 53.44657 52.97560 52.98134 53.94319 53.96341 D35 179.76207 179.56442 179.39937 179.25056 179.03359 D36 -61.08686 -61.28350 -61.46654 -61.63570 -61.86201 D37 58.78939 58.60841 58.46129 58.32701 58.11879 D38 -59.33389 -59.86377 -60.27773 -60.46476 -60.83905 D39 59.81717 59.28832 58.85636 58.64898 58.26536 D40 179.69342 179.18022 178.78419 178.61169 178.24616 D41 60.04676 59.68446 59.40601 59.28433 58.97212 D42 179.19782 178.83655 178.54010 178.39807 178.07653 D43 -60.92593 -61.27155 -61.53207 -61.63922 -61.94267 D44 179.33316 178.08127 177.25546 177.69231 177.44488 D45 -61.04582 -62.23370 -63.00369 -62.53163 -62.73433 D46 59.46055 58.13380 57.22707 57.61503 57.31165 D47 58.64281 57.48435 56.66214 57.04741 56.81503 D48 178.26384 177.16938 176.40299 176.82347 176.63582 D49 -61.22980 -62.46313 -63.36624 -63.02987 -63.31820 D50 -61.59888 -62.82725 -63.71171 -63.34664 -63.58000 D51 58.02215 56.85778 56.02914 56.42942 56.24078 D52 178.52851 177.22527 176.25990 176.57608 176.28676 D53 65.99055 65.98167 65.69585 65.90390 66.09607 D54 -113.56414-113.53826-113.81965-113.57949-113.38881 D55 -173.75068-173.63376-173.76116-173.48989-173.20017 D56 6.69462 6.84631 6.72334 7.02673 7.31495 D57 -53.85813 -53.60451 -53.62664 -53.34792 -53.02671 D58 126.58718 126.87556 126.85786 127.16870 127.48841 D59 -179.53964-179.50881-179.50857-179.46851-179.46479 D60 0.58996 0.61889 0.61471 0.66082 0.67210 D61 0.03694 0.03464 0.03070 0.04030 0.04530 D62 -179.83346-179.83766-179.84602-179.83037-179.81780 D63 179.63862 179.61092 179.61198 179.56767 179.56481 D64 -0.50618 -0.53839 -0.53709 -0.57820 -0.58713 D65 0.07002 0.07592 0.08131 0.06817 0.06375 D66 179.92521 179.92661 179.93224 179.92230 179.91181 D67 -0.09095 -0.09281 -0.09291 -0.09175 -0.09418 D68 -179.98823-179.98786-179.98880-179.98949-179.98753 D69 179.78114 179.78116 179.78541 179.78061 179.77071 D70 -0.11614 -0.11389 -0.11047 -0.11713 -0.12264 D71 0.03772 0.04027 0.04312 0.03436 0.03344 D72 -179.92676-179.92323-179.92184-179.92890-179.92505 D73 179.93491 179.93521 179.93890 179.93199 179.92668 D74 -0.02957 -0.02829 -0.02605 -0.03127 -0.03180 D75 0.06709 0.06808 0.06665 0.07194 0.07343 D76 -179.92772-179.92597-179.92806-179.92399-179.91737 D77 -179.96845-179.96844-179.96841-179.96482-179.96810 D78 0.03674 0.03751 0.03688 0.03925 0.04110 D79 -0.12295 -0.12830 -0.13111 -0.12517 -0.12390 D80 -179.97963-179.98053-179.98359-179.98085-179.97358 D81 179.87187 179.86576 179.86361 179.87077 179.86691 D82 0.01518 0.01353 0.01113 0.01509 0.01723 71 72 73 Eigenvalues -- -796.94394-796.94391-796.94377 R1 1.33851 1.33839 1.33827 R2 1.50284 1.50278 1.50272 R3 1.09212 1.09212 1.09211 R4 1.50514 1.50505 1.50528 R5 1.09365 1.09368 1.09374 R6 1.10093 1.10101 1.10107 R7 1.54426 1.54440 1.54444 R8 1.92635 1.92597 1.92556 R9 1.09710 1.09701 1.09693 R10 1.09530 1.09548 1.09562 R11 1.09756 1.09750 1.09745 R12 1.89425 1.89441 1.89456 R13 1.89296 1.89302 1.89316 R14 1.89624 1.89610 1.89597 R15 1.09641 1.09640 1.09641 R16 1.09629 1.09638 1.09643 R17 1.09624 1.09619 1.09616 R18 1.09632 1.09631 1.09630 R19 1.09663 1.09661 1.09660 R20 1.09565 1.09568 1.09576 R21 1.40865 1.40863 1.40862 R22 1.40671 1.40682 1.40687 R23 1.39507 1.39510 1.39511 R24 1.08883 1.08879 1.08877 R25 1.39657 1.39654 1.39653 R26 1.08732 1.08732 1.08732 R27 1.39511 1.39514 1.39516 R28 1.08708 1.08708 1.08708 R29 1.39683 1.39680 1.39679 R30 1.08733 1.08732 1.08732 R31 1.08759 1.08762 1.08763 R32 1.09892 1.09891 1.09890 R33 1.09880 1.09880 1.09880 R34 1.09562 1.09563 1.09563 A1 125.15824 125.19258 125.21441 A2 118.77819 118.73067 118.71017 A3 116.06285 116.07670 116.07523 A4 126.43952 126.27405 126.16930 A5 118.09685 118.10041 118.07078 A6 115.46260 115.62335 115.74029 A7 108.35072 108.27897 108.24489 A8 111.44953 111.49421 111.50019 A9 110.47189 110.62094 110.71073 A10 108.30889 108.47149 108.65745 A11 105.58677 105.34221 105.07760 A12 112.40067 112.34409 112.34744 A13 110.97668 110.94226 110.90445 A14 111.47200 111.47597 111.48568 A15 111.33233 111.32134 111.29785 A16 108.08715 108.10665 108.13747 A17 107.20974 107.21626 107.22254 A18 107.57379 107.59163 107.60900 A19 110.09151 110.11785 110.17893 A20 109.14167 109.17386 109.13806 A21 109.03390 108.97378 108.93787 A22 109.59152 109.56132 109.54248 A23 109.93416 109.94582 109.93788 A24 109.02529 109.04551 109.08252 A25 111.27090 111.25154 111.23502 A26 110.29196 110.32736 110.37943 A27 112.52923 112.55014 112.54640 A28 107.40550 107.39787 107.38074 A29 107.64808 107.64618 107.64736 A30 107.47517 107.44530 107.42754 A31 110.89485 110.93565 110.98448 A32 111.73970 111.76110 111.75601 A33 110.90939 110.90027 110.89551 A34 107.44420 107.46134 107.47455 A35 108.14738 108.15078 108.14598 A36 107.53559 107.45890 107.40904 A37 120.55046 120.54815 120.54521 A38 122.22847 122.22850 122.23127 A39 117.21935 117.22093 117.22057 A40 121.61484 121.61220 121.61185 A41 119.86244 119.85770 119.85432 A42 118.52254 118.52982 118.53351 A43 119.97474 119.97637 119.97723 A44 119.96399 119.96257 119.96171 A45 120.06117 120.06093 120.06093 A46 119.60214 119.60480 119.60545 A47 120.17545 120.17608 120.17712 A48 120.22239 120.21908 120.21738 A49 120.03318 120.03108 120.03046 A50 120.07265 120.07233 120.07297 A51 119.89417 119.89657 119.89655 A52 121.55562 121.55450 121.55432 A53 119.77440 119.78222 119.78781 A54 118.66978 118.66304 118.65761 A55 111.50222 111.49729 111.50070 A56 111.39157 111.37476 111.34942 A57 111.47365 111.48349 111.49502 A58 106.46902 106.47668 106.47858 A59 107.86265 107.86821 107.88144 A60 107.91046 107.90974 107.90541 D1 -179.20441-179.69655 179.67544 D2 0.40897 0.86790 1.36185 D3 1.11791 0.38432 -0.48712 D4 -179.26870-179.05123-178.80071 D5 120.55514 120.42674 120.23917 D6 -120.65688-120.79004-120.98979 D7 -0.05850 -0.19739 -0.41218 D8 -59.75936 -59.65222 -59.60211 D9 59.02863 59.13101 59.16894 D10 179.62701 179.72366 179.74654 D11 -10.00012 -5.00010 -0.00013 D12 -129.07303-124.25420-119.46499 D13 105.21450 109.96158 114.67387 D14 170.37762 174.44768 178.34793 D15 51.30471 55.19357 58.88306 D16 -74.40775 -70.59065 -66.97808 D17 59.12196 59.40551 59.55315 D18 179.65962 179.94713-179.88535 D19 -60.21253 -59.90712 -59.72692 D20 -59.97587 -59.73415 -59.66685 D21 60.56179 60.80747 60.89465 D22 -179.31035-179.04679-178.94692 D23 -176.24017-175.76792-175.49407 D24 -55.70251 -55.22631 -54.93257 D25 64.42535 64.91944 65.22586 D26 58.83399 60.51377 61.49495 D27 -61.49048 -59.80996 -58.82078 D28 179.51242-178.81504-177.82859 D29 175.77216 177.30484 178.14230 D30 55.44769 56.98111 57.82657 D31 -63.54941 -62.02398 -61.18124 D32 -66.34062 -64.79180 -63.89029 D33 173.33492 174.88447 175.79398 D34 54.33781 55.87938 56.78617 D35 178.94363 178.84603 178.69344 D36 -61.96626 -62.06273 -62.21341 D37 58.03320 57.93723 57.79758 D38 -61.00371 -61.06419 -61.23478 D39 58.08640 58.02705 57.85837 D40 178.08586 178.02701 177.86936 D41 58.80796 58.76077 58.61909 D42 177.89806 177.85201 177.71224 D43 -62.10247 -62.14803 -62.27678 D44 177.62710 178.06303 178.22165 D45 -62.52655 -62.02681 -61.82159 D46 57.44557 57.85617 57.99155 D47 56.99607 57.39833 57.51579 D48 176.84242 177.30849 177.47255 D49 -63.18545 -62.80853 -62.71431 D50 -63.37044 -62.97649 -62.86059 D51 56.47591 56.93366 57.09617 D52 176.44804 176.81665 176.90931 D53 66.59839 68.56758 69.31889 D54 -112.91243-110.85129-110.03878 D55 -172.62676-170.65571-169.85671 D56 7.86242 9.92542 10.78562 D57 -52.47125 -50.51759 -49.72359 D58 128.01793 130.06354 130.91874 D59 -179.47931-179.36695-179.29916 D60 0.67685 0.82904 0.90883 D61 0.05535 0.08023 0.08983 D62 -179.78850-179.72377-179.70218 D63 179.57933 179.45484 179.37805 D64 -0.58395 -0.72569 -0.80556 D65 0.05307 0.01764 0.00013 D66 179.88978 179.83711 179.81652 D67 -0.09793 -0.10014 -0.09843 D68 -179.98280-179.96987-179.96586 D69 179.74794 179.70638 179.69624 D70 -0.13693 -0.16334 -0.17119 D71 0.03115 0.02013 0.01456 D72 -179.91830-179.91200-179.91260 D73 179.91590 179.88973 179.88185 D74 -0.03355 -0.04241 -0.04530 D75 0.07509 0.07576 0.07358 D76 -179.90668-179.88218-179.87440 D77 -179.97548-179.99213-179.99930 D78 0.04275 0.04992 0.05272 D79 -0.11885 -0.09552 -0.08139 D80 -179.95732-179.91695-179.89980 D81 179.86295 179.86250 179.86668 D82 0.02448 0.04106 0.04828 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088682 0.450062 -0.122473 2 6 0 0.165790 0.069268 1.158162 3 6 0 1.375472 0.181238 2.046979 4 1 0 2.192231 0.632330 1.462355 5 6 0 1.836240 -1.203319 2.552932 6 1 0 2.091265 -1.861791 1.713506 7 1 0 2.715491 -1.121356 3.201452 8 1 0 1.044990 -1.701232 3.127737 9 14 0 1.049706 1.416121 3.488063 10 6 0 -0.383895 0.801841 4.563620 11 1 0 -0.569351 1.481227 5.403946 12 1 0 -1.307461 0.749142 3.975065 13 1 0 -0.200982 -0.196532 4.977576 14 6 0 0.618346 3.112334 2.766369 15 1 0 0.395809 3.832591 3.562342 16 1 0 1.443370 3.522901 2.171985 17 1 0 -0.257197 3.046925 2.110751 18 6 0 2.623336 1.569675 4.534398 19 6 0 3.768106 2.206446 4.016476 20 6 0 4.942281 2.319105 4.761422 21 6 0 5.001147 1.795262 6.054638 22 6 0 3.881199 1.160914 6.592968 23 6 0 2.710345 1.051021 5.839279 24 1 0 1.850122 0.553620 6.281490 25 1 0 3.917969 0.752122 7.599847 26 1 0 5.913958 1.882479 6.638519 27 1 0 5.810100 2.816657 4.335294 28 1 0 3.746596 2.627635 3.012707 29 6 0 -1.129625 0.321783 -0.992788 30 1 0 -1.464319 1.300457 -1.363941 31 1 0 -0.924901 -0.294355 -1.879249 32 1 0 -1.964317 -0.135606 -0.450113 33 1 0 0.969177 0.894253 -0.591648 34 1 0 -0.715804 -0.392590 1.611746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338274 0.000000 3 C 2.536655 1.505278 0.000000 4 H 2.640042 2.125096 1.101074 0.000000 5 C 3.597974 2.520964 1.544439 2.164647 0.000000 6 H 3.567327 2.782957 2.190327 2.508767 1.096932 7 H 4.518623 3.477584 2.196636 2.524614 1.095618 8 H 4.013285 2.790499 2.195666 3.087907 1.097449 9 Si 3.859120 2.832624 1.925561 2.454217 2.890427 10 C 4.722981 3.526466 3.132732 4.035221 3.604515 11 H 5.660178 4.534395 4.091643 4.887034 4.595861 12 H 4.339180 3.250791 3.352337 4.309896 3.964520 13 H 5.149028 3.846179 3.349077 4.332581 3.323070 14 C 3.964044 3.471511 3.111605 3.213718 4.489285 15 H 5.011356 4.471643 4.072892 4.228327 5.334242 16 H 4.067193 3.819376 3.344690 3.069164 4.757796 17 H 3.442472 3.154804 3.298763 3.500054 4.758421 18 C 5.418898 4.437311 3.110013 3.240666 3.497889 19 C 5.809814 5.070914 3.702038 3.388916 4.183368 20 C 7.134646 6.392191 4.965964 4.614307 5.189642 21 C 8.006159 7.094731 5.640206 5.507402 5.591965 22 C 7.745040 6.673310 5.282466 5.427264 5.108164 23 C 6.540394 5.417698 4.113386 4.427325 4.079973 24 H 6.642600 5.414800 4.277271 4.831904 4.121793 25 H 8.624901 7.486017 6.133885 6.376624 5.799026 26 H 9.038621 8.146378 6.676400 6.496675 6.545377 27 H 7.629357 7.035663 5.643381 5.110190 5.926938 28 H 5.286919 4.775641 3.541147 2.966628 4.305469 29 C 1.502722 2.523579 3.941503 4.142329 4.867691 30 H 2.162458 3.245626 4.577274 4.669550 5.701270 31 H 2.160502 3.247722 4.575278 4.662786 5.300410 32 H 2.159898 2.676916 4.182111 4.639413 4.960093 33 H 1.092109 2.094723 2.763298 2.404869 3.878143 34 H 2.089205 1.093736 2.211818 3.086980 2.838316 6 7 8 9 10 6 H 0.000000 7 H 1.775355 0.000000 8 H 1.766500 1.769820 0.000000 9 Si 3.870221 3.048897 3.138112 0.000000 10 C 4.620012 3.893634 3.220069 1.894565 0.000000 11 H 5.645707 4.734407 4.232643 2.509222 1.096406 12 H 4.845923 4.503486 3.500903 2.497652 1.096425 13 H 4.322226 3.537758 2.690441 2.526563 1.096159 14 C 5.293386 4.744622 4.845929 1.893159 3.094023 15 H 6.222440 5.482040 5.588695 2.504482 3.285719 16 H 5.442875 4.924146 5.325762 2.515066 4.057461 17 H 5.456058 5.234603 5.027419 2.502899 3.327615 18 C 4.473868 3.004478 3.894702 1.895972 3.103847 19 C 4.966490 3.584206 4.845118 2.879849 4.417170 20 C 5.907451 4.385074 5.832744 4.193920 5.541603 21 C 6.378627 4.676704 6.036837 4.727044 5.675271 22 C 6.012467 4.250884 5.314488 4.209859 4.736899 23 C 5.088196 3.417218 4.207227 2.901592 3.356146 24 H 5.172895 3.611239 3.959640 3.031140 2.829050 25 H 6.694655 4.929681 5.854291 5.057133 5.265661 26 H 7.272434 5.573746 6.991096 5.814104 6.718328 27 H 6.526208 5.135188 6.676511 5.033951 6.517454 28 H 4.958124 3.892780 5.104018 2.994486 4.774915 29 C 4.739847 5.870197 5.079396 5.101478 5.626743 30 H 5.666804 6.646713 5.956672 5.465861 6.045818 31 H 4.945907 6.304753 5.561447 5.969325 6.557812 32 H 4.910062 6.017161 4.930327 5.196289 5.339856 33 H 3.764119 4.636798 4.536090 4.113742 5.330679 34 H 3.169944 3.851240 2.666677 3.147860 3.201623 11 12 13 14 15 11 H 0.000000 12 H 1.767047 0.000000 13 H 1.769849 1.767378 0.000000 14 C 3.320835 3.279383 4.063167 0.000000 15 H 3.138782 3.546707 4.311947 1.096297 0.000000 16 H 4.320307 4.302547 4.940589 1.096596 1.768158 17 H 3.659779 3.139829 4.329187 1.095759 1.775051 18 C 3.310165 4.054294 3.360457 3.086374 3.320777 19 C 4.611350 5.280798 4.738320 3.507760 3.771335 20 C 5.611859 6.491719 5.729599 4.827614 4.939518 21 C 5.617158 6.724398 5.673575 5.635276 5.618842 22 C 4.617767 5.826247 4.595253 5.394173 5.335775 23 C 3.336315 4.439503 3.282490 4.250675 4.275354 24 H 2.735761 3.915118 2.543609 4.518890 4.501160 25 H 5.048725 6.359573 4.974134 6.310358 6.180320 26 H 6.611994 7.779931 6.668846 6.674547 6.611790 27 H 6.604756 7.420516 6.754624 5.431690 5.562745 28 H 5.065538 5.477076 5.236411 3.175148 3.603025 29 C 6.525061 4.989371 6.064345 4.997383 5.949952 30 H 6.829197 5.369687 6.637155 4.967882 5.842948 31 H 7.504934 5.958879 6.895628 5.963967 6.956067 32 H 6.231379 4.560311 5.707265 5.250240 6.116909 33 H 6.217616 5.104802 5.794423 4.039708 5.120373 34 H 4.232424 2.690518 3.410614 3.923977 4.784628 16 17 18 19 20 16 H 0.000000 17 H 1.766984 0.000000 18 C 3.284571 4.043983 0.000000 19 C 3.246474 4.532245 1.408623 0.000000 20 C 4.516269 5.881356 2.447588 1.395107 0.000000 21 C 5.542337 6.691120 2.831254 2.417347 1.396525 22 C 5.573785 6.385423 2.446838 2.782848 2.412853 23 C 4.600484 5.166416 1.406871 2.403430 2.784125 24 H 5.086266 5.296454 2.163922 3.397174 3.871562 25 H 6.577426 7.268308 3.426579 3.870151 3.400192 26 H 6.528940 7.742077 3.918336 3.403637 2.158307 27 H 4.924126 6.466352 3.427838 2.154935 1.087316 28 H 2.610204 4.125492 2.167149 1.088767 2.140761 29 C 5.184906 4.221313 6.796450 7.254822 8.600480 30 H 5.088879 4.071950 7.181351 7.559627 8.922008 31 H 6.049186 5.246911 7.563033 7.939640 9.238642 32 H 5.645566 4.427278 6.985692 7.635201 8.993709 33 H 3.843478 3.666190 5.428516 5.548933 6.816973 34 H 4.506326 3.505651 4.852034 5.713419 7.020517 21 22 23 24 25 21 C 0.000000 22 C 1.395164 0.000000 23 C 2.418274 1.396790 0.000000 24 H 3.394421 2.142685 1.087631 0.000000 25 H 2.156174 1.087322 2.155759 2.460378 0.000000 26 H 1.087082 2.157508 3.404885 4.290466 2.487133 27 H 2.157266 3.399889 3.871425 4.958876 4.301136 28 H 3.394125 3.871390 3.398387 4.310811 4.958706 29 C 9.456411 9.129961 7.871105 7.864335 9.974807 30 H 9.853040 9.586784 8.329250 8.366355 10.469918 31 H 10.120825 9.848597 8.637171 8.661263 10.695876 32 H 9.724080 9.244242 7.925717 7.767848 10.009556 33 H 7.825709 7.756912 6.664312 6.937732 8.707248 34 H 7.563697 6.954018 5.629790 5.411635 7.657648 26 27 28 29 30 26 H 0.000000 27 H 2.487633 0.000000 28 H 4.289431 2.458254 0.000000 29 C 10.501651 9.097947 6.718517 0.000000 30 H 10.900324 9.364684 6.933259 1.098899 0.000000 31 H 11.138266 9.677767 7.368320 1.098795 1.760665 32 H 10.788354 9.594662 7.227804 1.095634 1.774079 33 H 8.814917 7.169724 4.869296 2.212149 2.585216 34 H 8.625434 7.765591 5.567536 2.732247 3.504482 31 32 33 34 31 H 0.000000 32 H 1.774266 0.000000 33 H 2.580355 3.112239 0.000000 34 H 3.498632 2.424065 3.057788 0.000000 Symmetry turned off by external request. Stoichiometry C13H20Si Framework group C1[X(C13H20Si)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076981 0.2963925 0.2923024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.11504 -10.18797 -10.18739 -10.18667 -10.18608 Alpha occ. eigenvalues -- -10.18571 -10.17724 -10.17684 -10.17627 -10.17212 Alpha occ. eigenvalues -- -10.17208 -10.17139 -10.16058 -10.15613 -5.25962 Alpha occ. eigenvalues -- -3.61857 -3.61835 -3.61807 -0.84332 -0.79485 Alpha occ. eigenvalues -- -0.74651 -0.73819 -0.73478 -0.69396 -0.67504 Alpha occ. eigenvalues -- -0.67153 -0.59863 -0.59478 -0.58891 -0.54243 Alpha occ. eigenvalues -- -0.51488 -0.47008 -0.44899 -0.44245 -0.43864 Alpha occ. eigenvalues -- -0.41985 -0.41515 -0.41037 -0.40662 -0.40179 Alpha occ. eigenvalues -- -0.39264 -0.39007 -0.38467 -0.38188 -0.37081 Alpha occ. eigenvalues -- -0.35719 -0.35298 -0.35257 -0.33678 -0.32786 Alpha occ. eigenvalues -- -0.29554 -0.28997 -0.28665 -0.24698 -0.24541 Alpha occ. eigenvalues -- -0.22113 Alpha virt. eigenvalues -- -0.00838 0.00336 0.03126 0.07655 0.08554 Alpha virt. eigenvalues -- 0.10189 0.10856 0.11814 0.12169 0.12972 Alpha virt. eigenvalues -- 0.13557 0.13689 0.14657 0.15441 0.16067 Alpha virt. eigenvalues -- 0.16328 0.16685 0.17785 0.17833 0.18142 Alpha virt. eigenvalues -- 0.18496 0.18749 0.19828 0.20659 0.20993 Alpha virt. eigenvalues -- 0.21697 0.23040 0.23558 0.24788 0.26246 Alpha virt. eigenvalues -- 0.30370 0.31124 0.31503 0.32442 0.33613 Alpha virt. eigenvalues -- 0.36784 0.39498 0.40180 0.43218 0.44109 Alpha virt. eigenvalues -- 0.45351 0.48002 0.51885 0.54026 0.54316 Alpha virt. eigenvalues -- 0.54962 0.55496 0.55978 0.56454 0.57012 Alpha virt. eigenvalues -- 0.58827 0.59839 0.60233 0.60607 0.61317 Alpha virt. eigenvalues -- 0.61867 0.62090 0.62510 0.64498 0.65829 Alpha virt. eigenvalues -- 0.66131 0.67923 0.70846 0.72621 0.73365 Alpha virt. eigenvalues -- 0.74322 0.75199 0.77804 0.78134 0.78618 Alpha virt. eigenvalues -- 0.80035 0.81636 0.83100 0.83354 0.84141 Alpha virt. eigenvalues -- 0.84664 0.85210 0.85699 0.86855 0.87180 Alpha virt. eigenvalues -- 0.88040 0.88442 0.89553 0.90065 0.90903 Alpha virt. eigenvalues -- 0.91319 0.92267 0.92815 0.93642 0.93928 Alpha virt. eigenvalues -- 0.94555 0.95120 0.95626 0.95872 0.96892 Alpha virt. eigenvalues -- 0.98424 0.99932 1.00471 1.01444 1.02850 Alpha virt. eigenvalues -- 1.04580 1.05343 1.07458 1.12376 1.13234 Alpha virt. eigenvalues -- 1.15361 1.17390 1.19386 1.22553 1.26004 Alpha virt. eigenvalues -- 1.26314 1.28411 1.30238 1.36585 1.37797 Alpha virt. eigenvalues -- 1.42659 1.43929 1.45598 1.46349 1.48225 Alpha virt. eigenvalues -- 1.49150 1.50129 1.52024 1.52658 1.58126 Alpha virt. eigenvalues -- 1.63060 1.66838 1.68093 1.73837 1.76233 Alpha virt. eigenvalues -- 1.76929 1.78824 1.81210 1.82063 1.82996 Alpha virt. eigenvalues -- 1.84085 1.85585 1.88379 1.90770 1.94014 Alpha virt. eigenvalues -- 1.96452 1.98315 1.98773 2.00458 2.01472 Alpha virt. eigenvalues -- 2.07211 2.09422 2.11243 2.14621 2.15079 Alpha virt. eigenvalues -- 2.15492 2.15837 2.16822 2.17211 2.24284 Alpha virt. eigenvalues -- 2.25397 2.27466 2.28161 2.28773 2.29629 Alpha virt. eigenvalues -- 2.29793 2.30200 2.30325 2.30666 2.31470 Alpha virt. eigenvalues -- 2.33863 2.35061 2.39437 2.43678 2.52742 Alpha virt. eigenvalues -- 2.55223 2.57979 2.63704 2.65270 2.67747 Alpha virt. eigenvalues -- 2.69831 2.71893 2.75846 2.77319 2.78451 Alpha virt. eigenvalues -- 2.85891 2.96839 3.04276 3.12745 3.39690 Alpha virt. eigenvalues -- 4.09842 4.12271 4.14046 4.18804 4.20177 Alpha virt. eigenvalues -- 4.23754 4.24882 4.32060 4.34228 4.37639 Alpha virt. eigenvalues -- 4.42203 4.52456 4.67323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845751 0.698560 -0.026564 -0.005795 -0.001567 0.001773 2 C 0.698560 4.851297 0.372840 -0.045698 -0.045613 0.000262 3 C -0.026564 0.372840 5.153900 0.356315 0.356333 -0.033854 4 H -0.005795 -0.045698 0.356315 0.603633 -0.035849 -0.005880 5 C -0.001567 -0.045613 0.356333 -0.035849 5.105189 0.366495 6 H 0.001773 0.000262 -0.033854 -0.005880 0.366495 0.587496 7 H -0.000067 0.004438 -0.032341 -0.001923 0.366671 -0.030721 8 H 0.000099 -0.004780 -0.038646 0.005317 0.374947 -0.033718 9 Si 0.000593 -0.010157 0.340566 -0.023497 -0.021318 0.004118 10 C 0.000120 -0.003042 -0.021284 0.001128 -0.002069 0.000024 11 H -0.000003 0.000015 0.001186 -0.000013 0.000012 0.000001 12 H 0.000047 0.000661 -0.001313 0.000016 -0.000011 -0.000005 13 H -0.000003 -0.000133 -0.001257 0.000017 0.000342 -0.000025 14 C -0.001226 -0.003468 -0.025338 -0.001178 0.000818 -0.000030 15 H 0.000015 0.000115 0.000971 -0.000005 -0.000010 0.000000 16 H 0.000178 -0.000282 -0.000837 0.000424 0.000011 -0.000001 17 H 0.001588 0.002711 -0.001819 0.000001 0.000038 -0.000001 18 C 0.000000 0.000819 -0.018572 -0.002119 -0.004245 0.000027 19 C -0.000003 0.000033 -0.000964 0.000657 -0.000633 -0.000005 20 C 0.000000 0.000001 -0.000014 0.000002 -0.000006 -0.000001 21 C 0.000000 0.000000 0.000006 -0.000001 0.000007 0.000000 22 C 0.000000 0.000000 -0.000053 0.000002 -0.000005 0.000000 23 C 0.000000 -0.000003 -0.001062 0.000039 -0.000455 -0.000001 24 H 0.000000 -0.000002 0.000101 -0.000002 -0.000052 0.000003 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000002 -0.000024 0.000007 0.000681 -0.000009 0.000001 29 C 0.367107 -0.024301 0.005493 0.000182 -0.000140 -0.000065 30 H -0.030417 -0.001091 -0.000143 -0.000009 -0.000003 0.000001 31 H -0.031765 -0.000740 -0.000121 0.000006 0.000018 -0.000007 32 H -0.035867 -0.005655 0.000056 0.000019 -0.000002 0.000001 33 H 0.363906 -0.046063 -0.013043 0.007721 0.000230 0.000061 34 H -0.046761 0.356639 -0.059976 0.005755 -0.002038 -0.000284 7 8 9 10 11 12 1 C -0.000067 0.000099 0.000593 0.000120 -0.000003 0.000047 2 C 0.004438 -0.004780 -0.010157 -0.003042 0.000015 0.000661 3 C -0.032341 -0.038646 0.340566 -0.021284 0.001186 -0.001313 4 H -0.001923 0.005317 -0.023497 0.001128 -0.000013 0.000016 5 C 0.366671 0.374947 -0.021318 -0.002069 0.000012 -0.000011 6 H -0.030721 -0.033718 0.004118 0.000024 0.000001 -0.000005 7 H 0.559904 -0.030603 0.000951 -0.000209 -0.000008 0.000007 8 H -0.030603 0.583636 -0.004647 0.001158 -0.000016 0.000059 9 Si 0.000951 -0.004647 12.046718 0.393198 -0.021317 -0.018227 10 C -0.000209 0.001158 0.393198 5.270446 0.362677 0.360887 11 H -0.000008 -0.000016 -0.021317 0.362677 0.543764 -0.024512 12 H 0.000007 0.000059 -0.018227 0.360887 -0.024512 0.541405 13 H -0.000018 0.001909 -0.021885 0.361727 -0.025588 -0.024947 14 C 0.000042 0.000000 0.390357 -0.025668 -0.001167 -0.001211 15 H -0.000001 0.000000 -0.018386 -0.000991 0.000400 -0.000076 16 H -0.000002 0.000001 -0.020822 0.001241 -0.000006 -0.000003 17 H -0.000001 0.000000 -0.015819 -0.001094 -0.000103 0.000448 18 C 0.004029 -0.000254 0.377507 -0.028086 -0.000845 0.000966 19 C 0.000519 0.000013 -0.026175 0.000156 0.000028 0.000003 20 C -0.000005 0.000001 0.003608 -0.000033 -0.000001 0.000000 21 C -0.000023 0.000000 -0.000233 0.000001 0.000000 0.000000 22 C 0.000000 0.000003 0.005126 0.000123 -0.000028 0.000000 23 C 0.001162 -0.000010 -0.026435 0.002068 -0.000191 0.000018 24 H -0.000055 -0.000013 -0.011457 0.003511 0.000882 -0.000053 25 H -0.000002 0.000000 -0.000241 0.000000 0.000001 0.000000 26 H 0.000000 0.000000 0.000028 0.000000 0.000000 0.000000 27 H -0.000001 0.000000 -0.000230 0.000000 0.000000 0.000000 28 H -0.000035 0.000000 -0.005764 0.000061 0.000000 -0.000001 29 C 0.000003 0.000009 -0.000256 0.000002 0.000000 -0.000003 30 H 0.000000 0.000000 -0.000097 0.000000 0.000000 -0.000001 31 H 0.000000 0.000000 0.000027 0.000000 0.000000 0.000000 32 H 0.000000 -0.000001 0.000043 -0.000002 0.000000 0.000002 33 H -0.000009 0.000014 0.000333 0.000000 0.000000 0.000001 34 H -0.000074 0.004123 -0.003314 0.000778 0.000005 0.001870 13 14 15 16 17 18 1 C -0.000003 -0.001226 0.000015 0.000178 0.001588 0.000000 2 C -0.000133 -0.003468 0.000115 -0.000282 0.002711 0.000819 3 C -0.001257 -0.025338 0.000971 -0.000837 -0.001819 -0.018572 4 H 0.000017 -0.001178 -0.000005 0.000424 0.000001 -0.002119 5 C 0.000342 0.000818 -0.000010 0.000011 0.000038 -0.004245 6 H -0.000025 -0.000030 0.000000 -0.000001 -0.000001 0.000027 7 H -0.000018 0.000042 -0.000001 -0.000002 -0.000001 0.004029 8 H 0.001909 0.000000 0.000000 0.000001 0.000000 -0.000254 9 Si -0.021885 0.390357 -0.018386 -0.020822 -0.015819 0.377507 10 C 0.361727 -0.025668 -0.000991 0.001241 -0.001094 -0.028086 11 H -0.025588 -0.001167 0.000400 -0.000006 -0.000103 -0.000845 12 H -0.024947 -0.001211 -0.000076 -0.000003 0.000448 0.000966 13 H 0.547582 0.001209 -0.000004 -0.000019 -0.000008 -0.000712 14 C 0.001209 5.270952 0.361537 0.361254 0.358027 -0.025390 15 H -0.000004 0.361537 0.545057 -0.024963 -0.024889 -0.000991 16 H -0.000019 0.361254 -0.024963 0.550778 -0.024924 -0.001719 17 H -0.000008 0.358027 -0.024889 -0.024924 0.536635 0.001129 18 C -0.000712 -0.025390 -0.000991 -0.001719 0.001129 4.933218 19 C 0.000023 0.000057 -0.000148 -0.000120 0.000008 0.494264 20 C 0.000000 0.000074 -0.000001 -0.000010 0.000001 -0.024819 21 C 0.000000 0.000003 0.000000 0.000000 0.000000 -0.036397 22 C -0.000010 -0.000049 -0.000002 0.000000 0.000000 -0.026197 23 C -0.000687 -0.000543 -0.000017 0.000037 0.000005 0.497714 24 H 0.001893 0.000074 -0.000010 0.000000 -0.000002 -0.054165 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004334 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000630 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004385 28 H 0.000000 0.001023 -0.000048 0.002078 -0.000067 -0.057142 29 C 0.000000 -0.000010 0.000000 0.000000 0.000009 0.000000 30 H 0.000000 0.000017 0.000000 0.000000 -0.000023 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 32 H 0.000000 -0.000001 0.000000 0.000000 0.000001 0.000000 33 H 0.000000 -0.000022 0.000001 0.000038 0.000019 -0.000001 34 H 0.000122 -0.000055 -0.000001 0.000004 -0.000021 -0.000022 19 20 21 22 23 24 1 C -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000033 0.000001 0.000000 0.000000 -0.000003 -0.000002 3 C -0.000964 -0.000014 0.000006 -0.000053 -0.001062 0.000101 4 H 0.000657 0.000002 -0.000001 0.000002 0.000039 -0.000002 5 C -0.000633 -0.000006 0.000007 -0.000005 -0.000455 -0.000052 6 H -0.000005 -0.000001 0.000000 0.000000 -0.000001 0.000003 7 H 0.000519 -0.000005 -0.000023 0.000000 0.001162 -0.000055 8 H 0.000013 0.000001 0.000000 0.000003 -0.000010 -0.000013 9 Si -0.026175 0.003608 -0.000233 0.005126 -0.026435 -0.011457 10 C 0.000156 -0.000033 0.000001 0.000123 0.002068 0.003511 11 H 0.000028 -0.000001 0.000000 -0.000028 -0.000191 0.000882 12 H 0.000003 0.000000 0.000000 0.000000 0.000018 -0.000053 13 H 0.000023 0.000000 0.000000 -0.000010 -0.000687 0.001893 14 C 0.000057 0.000074 0.000003 -0.000049 -0.000543 0.000074 15 H -0.000148 -0.000001 0.000000 -0.000002 -0.000017 -0.000010 16 H -0.000120 -0.000010 0.000000 0.000000 0.000037 0.000000 17 H 0.000008 0.000001 0.000000 0.000000 0.000005 -0.000002 18 C 0.494264 -0.024819 -0.036397 -0.026197 0.497714 -0.054165 19 C 4.949569 0.517948 -0.026841 -0.052188 -0.008305 0.006617 20 C 0.517948 4.890778 0.546695 -0.027512 -0.051942 0.000310 21 C -0.026841 0.546695 4.850630 0.548705 -0.027157 0.004973 22 C -0.052188 -0.027512 0.548705 4.895855 0.509542 -0.052174 23 C -0.008305 -0.051942 -0.027157 0.509542 4.956856 0.362555 24 H 0.006617 0.000310 0.004973 -0.052174 0.362555 0.616881 25 H 0.000768 0.004597 -0.044443 0.356297 -0.040798 -0.005383 26 H 0.004763 -0.043535 0.357635 -0.043336 0.004751 -0.000192 27 H -0.040837 0.355898 -0.044342 0.004591 0.000761 0.000019 28 H 0.359764 -0.050317 0.004904 0.000333 0.006714 -0.000154 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000001 0.000000 0.000000 0.000000 -0.000001 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000002 0.367107 -0.030417 2 C 0.000000 0.000000 0.000000 -0.000024 -0.024301 -0.001091 3 C 0.000000 0.000000 0.000000 0.000007 0.005493 -0.000143 4 H 0.000000 0.000000 0.000000 0.000681 0.000182 -0.000009 5 C 0.000000 0.000000 0.000000 -0.000009 -0.000140 -0.000003 6 H 0.000000 0.000000 0.000000 0.000001 -0.000065 0.000001 7 H -0.000002 0.000000 -0.000001 -0.000035 0.000003 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000009 0.000000 9 Si -0.000241 0.000028 -0.000230 -0.005764 -0.000256 -0.000097 10 C 0.000000 0.000000 0.000000 0.000061 0.000002 0.000000 11 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 -0.000001 -0.000003 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.001023 -0.000010 0.000017 15 H 0.000000 0.000000 0.000000 -0.000048 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.002078 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000067 0.000009 -0.000023 18 C 0.004334 0.000630 0.004385 -0.057142 0.000000 0.000000 19 C 0.000768 0.004763 -0.040837 0.359764 0.000000 0.000000 20 C 0.004597 -0.043535 0.355898 -0.050317 0.000000 0.000000 21 C -0.044443 0.357635 -0.044342 0.004904 0.000000 0.000000 22 C 0.356297 -0.043336 0.004591 0.000333 0.000000 0.000000 23 C -0.040798 0.004751 0.000761 0.006714 0.000000 0.000000 24 H -0.005383 -0.000192 0.000019 -0.000154 0.000000 0.000000 25 H 0.603702 -0.005719 -0.000182 0.000020 0.000000 0.000000 26 H -0.005719 0.601793 -0.005687 -0.000193 0.000000 0.000000 27 H -0.000182 -0.005687 0.603886 -0.005519 0.000000 0.000000 28 H 0.000020 -0.000193 -0.005519 0.619168 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 5.100380 0.366915 30 H 0.000000 0.000000 0.000000 0.000000 0.366915 0.580823 31 H 0.000000 0.000000 0.000000 0.000000 0.367646 -0.037957 32 H 0.000000 0.000000 0.000000 0.000000 0.372826 -0.029056 33 H 0.000000 0.000000 0.000000 0.000001 -0.058650 -0.000694 34 H 0.000000 0.000000 0.000000 0.000000 -0.012019 0.000149 31 32 33 34 1 C -0.031765 -0.035867 0.363906 -0.046761 2 C -0.000740 -0.005655 -0.046063 0.356639 3 C -0.000121 0.000056 -0.013043 -0.059976 4 H 0.000006 0.000019 0.007721 0.005755 5 C 0.000018 -0.000002 0.000230 -0.002038 6 H -0.000007 0.000001 0.000061 -0.000284 7 H 0.000000 0.000000 -0.000009 -0.000074 8 H 0.000000 -0.000001 0.000014 0.004123 9 Si 0.000027 0.000043 0.000333 -0.003314 10 C 0.000000 -0.000002 0.000000 0.000778 11 H 0.000000 0.000000 0.000000 0.000005 12 H 0.000000 0.000002 0.000001 0.001870 13 H 0.000000 0.000000 0.000000 0.000122 14 C 0.000000 -0.000001 -0.000022 -0.000055 15 H 0.000000 0.000000 0.000001 -0.000001 16 H 0.000000 0.000000 0.000038 0.000004 17 H 0.000002 0.000001 0.000019 -0.000021 18 C 0.000000 0.000000 -0.000001 -0.000022 19 C 0.000000 0.000000 -0.000001 0.000001 20 C 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000001 0.000000 29 C 0.367646 0.372826 -0.058650 -0.012019 30 H -0.037957 -0.029056 -0.000694 0.000149 31 H 0.579519 -0.028522 -0.000535 0.000177 32 H -0.028522 0.564708 0.004759 0.007589 33 H -0.000535 0.004759 0.620613 0.007186 34 H 0.000177 0.007589 0.007186 0.627295 Mulliken charges: 1 1 C -0.099698 2 C -0.097338 3 C -0.310574 4 H 0.140056 5 C -0.457084 6 H 0.144333 7 H 0.158370 8 H 0.141399 9 Si 0.687104 10 C -0.676827 11 H 0.164827 12 H 0.163972 13 H 0.160473 14 C -0.660090 15 H 0.162446 16 H 0.157663 17 H 0.168149 18 C -0.037344 19 C -0.178971 20 C -0.121713 21 C -0.134121 22 C -0.119024 23 C -0.184613 24 H 0.125896 25 H 0.127048 26 H 0.129064 27 H 0.127256 28 H 0.124520 29 C -0.485127 30 H 0.151588 31 H 0.152253 32 H 0.149100 33 H 0.114135 34 H 0.112874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014437 2 C 0.015536 3 C -0.170519 5 C -0.012982 9 Si 0.687104 10 C -0.187555 14 C -0.171832 18 C -0.037344 19 C -0.054452 20 C 0.005543 21 C -0.005057 22 C 0.008024 23 C -0.058717 29 C -0.032187 Electronic spatial extent (au): = 10142.9646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0112 Y= 0.0900 Z= 0.0505 Tot= 0.1039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2333 YY= -95.5537 ZZ= -89.1203 XY= 2.4459 XZ= 1.0170 YZ= -2.3157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0691 YY= -4.2513 ZZ= 2.1822 XY= 2.4459 XZ= 1.0170 YZ= -2.3157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -446.5303 YYY= -312.3543 ZZZ= -876.7270 XYY= -161.0016 XXY= -80.2123 XXZ= -284.2844 XZZ= -140.6540 YZZ= -117.1997 YYZ= -322.4940 XYZ= 3.1437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3552.1071 YYYY= -1543.7248 ZZZZ= -8406.0455 XXXY= -585.8896 XXXZ= -2206.1449 YYYX= -756.3897 YYYZ= -1313.5731 ZZZX= -2191.6278 ZZZY= -1359.3965 XXYY= -853.5666 XXZZ= -1924.1418 YYZZ= -1827.9156 XXYZ= -338.0826 YYXZ= -843.3722 ZZXY= -252.0427 N-N= 9.638256952421D+02 E-N=-3.790092572947D+03 KE= 7.906688726821D+02 This type of calculation cannot be archived. Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 1 days 16 hours 21 minutes 54.2 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 16 11:27:30 2017.